#------------------------------------------------------------------------------ #$Date: 2026-06-01 23:55:20 +0100 (Mon, 01 Jun 2026) $ #$Revision: 306156 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/10/7721063.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7721063 loop_ _publ_author_name 'Faraonov, Maxim A.' 'Romanenko, Nikita R.' 'Ivanov, Timur E.' 'Shmakov, Alexandr S.' 'Akimov, Alexander V.' 'Kuzmin, Alexey V.' 'Khasanov, Salavat S.' 'Otsuka, Akihiro' 'Kitagawa, Hiroshi' 'Konarev, Dmitri V.' _publ_section_title ; Doubly Reduced Phthalocyanine Complexes of V(IV), Cu(II), and Sn(II): Synthesis, Structure, and Spin Dynamics ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT00887A _journal_year 2026 _chemical_formula_moiety '3(C32 H16 N8 O V), 6(C18 H36 Cs N2 O6), 2[C7H8], 2[C7H8]' _chemical_formula_sum 'C232 H296 Cs6 N36 O39 V3' _chemical_formula_weight 5163.31 _space_group_crystal_system triclinic _space_group_IT_number 1 _space_group_name_Hall 'P 1' _space_group_name_H-M_alt 'P 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2025-10-01 _audit_creation_method ;FinalCif V157 by Daniel Kratzert, Freiburg 2026, https://dkratzert.de/finalcif.html ; _audit_update_record ; 2026-03-31 deposited with the CCDC. 2026-06-01 downloaded from the CCDC. ; _cell_angle_alpha 79.7810(10) _cell_angle_beta 79.2740(10) _cell_angle_gamma 82.5320(10) _cell_formula_units_Z 1 _cell_length_a 12.6407(2) _cell_length_b 14.2152(2) _cell_length_c 33.5193(5) _cell_measurement_reflns_used 33170 _cell_measurement_temperature 114(13) _cell_measurement_theta_max 30.0150 _cell_measurement_theta_min 2.0180 _cell_volume 5794.63(15) _computing_cell_refinement 'CrysAlisPro 1.171.44.100a (Rigaku OD, 2025)' _computing_data_collection 'CrysAlisPro system (CCD 39.46 (release 15-03-2018))' _computing_data_reduction 'CrysAlisPro 1.171.44.100a (Rigaku OD, 2025)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 114(13) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 5.2283 _diffrn_detector_type AtlasS2 _diffrn_measured_fraction_theta_full 0.963 _diffrn_measured_fraction_theta_max 0.806 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w 24.00 51.00 0.50 64.00 -- 13.35 57.00 0.00 54 2 \w -57.00 -30.00 0.50 64.00 -- 13.35 -57.00 90.00 54 3 \w -22.00 37.00 0.50 64.00 -- -13.66 37.00 90.00 118 4 \w -59.00 -10.00 0.50 64.00 -- -13.66 -57.00 90.00 98 5 \w -31.00 60.00 0.50 64.00 -- -13.66 57.00 -90.00 182 6 \w -75.00 5.00 0.50 64.00 -- -13.66 -57.00 150.00 160 7 \w -29.00 -2.00 0.50 64.00 -- -13.66 -57.00-120.00 54 8 \w -64.00 -37.50 0.50 64.00 -- -13.66 -57.00 -60.00 53 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, AtlasS2, Gemini' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0115475000 _diffrn_orient_matrix_UB_12 -0.0391501000 _diffrn_orient_matrix_UB_13 -0.0084287000 _diffrn_orient_matrix_UB_21 -0.0036568000 _diffrn_orient_matrix_UB_22 -0.0288788000 _diffrn_orient_matrix_UB_23 0.0196747000 _diffrn_orient_matrix_UB_31 -0.0561066000 _diffrn_orient_matrix_UB_32 0.0151672000 _diffrn_orient_matrix_UB_33 0.0041802000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0192 _diffrn_reflns_av_unetI/netI 0.0454 _diffrn_reflns_Laue_measured_fraction_full 0.963 _diffrn_reflns_Laue_measured_fraction_max 0.806 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 46 _diffrn_reflns_limit_l_min -47 _diffrn_reflns_number 61836 _diffrn_reflns_point_group_measured_fraction_full 0.783 _diffrn_reflns_point_group_measured_fraction_max 0.614 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.225 _diffrn_reflns_theta_min 1.679 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 1.127 _exptl_absorpt_correction_T_max 0.965 _exptl_absorpt_correction_T_min 0.846 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.44.100a (Rigaku Oxford Diffraction, 2025) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'metallic dark black' _exptl_crystal_colour_lustre metallic _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 1.480 _exptl_crystal_description block _exptl_crystal_F_000 2651 _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.07 _refine_diff_density_max 1.115 _refine_diff_density_min -2.212 _refine_diff_density_rms 0.109 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.533(15) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.075 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2594 _refine_ls_number_reflns 42347 _refine_ls_number_restraints 1734 _refine_ls_restrained_S_all 1.084 _refine_ls_R_factor_all 0.0507 _refine_ls_R_factor_gt 0.0479 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0208P)^2^+17.5294P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0943 _refine_ls_wR_factor_ref 0.0965 _reflns_Friedel_coverage 0.524 _reflns_Friedel_fraction_full 0.604 _reflns_Friedel_fraction_max 0.422 _reflns_number_gt 40399 _reflns_number_total 42347 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00887a2.cif _cod_data_source_block exp_1479_int1 _cod_database_code 7721063 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.637 _shelx_estimated_absorpt_t_max 0.925 _chemical_oxdiff_formula C144H64N18O20V2Cs3 _diffrn_oxdiff_digest_od_ed ; ; _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.467(15) 0.533(15) 2. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 3. Restrained distances N402-C418 \\sim N402-C406 \\sim N402-C412 with sigma of 0.02 4. Uiso/Uaniso restraints and constraints V8 \\sim V5 \\sim V2: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A Cs1 \\sim Cs7 \\sim Cs9 \\sim Cs3 \\sim Cs6 \\sim Cs4: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A All non-hydrogen atoms restrained to be isotropic: with sigma of 0.002 and sigma for terminal atoms of 0.004 5.a Secondary CH2 refined with riding coordinates: C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C104(H10G,H10H), C105(H10I, H10J), C106(H10K,H10L), C107(H10M,H10N), C108(H10O,H10P), C109(H10Q,H10R), C110(H11A,H11B), C111(H11C,H11D), C112(H11E,H11F), C113(H11G,H11H), C114(H11I, H11J), C115(H11K,H11L), C116(H11M,H11N), C117(H11O,H11P), C118(H11Q,H11R), C701(H70A,H70B), C702(H70C,H70D), C703(H70E,H70F), C704(H70G,H70H), C705(H70I, H70J), C706(H70K,H70L), C707(H70M,H70N), C708(H70O,H70P), C709(H70Q,H70R), C710(H71A,H71B), C711(H71C,H71D), C712(H71E,H71F), C713(H71G,H71H), C714(H71I, H71J), C715(H71K,H71L), C716(H71M,H71N), C717(H71O,H71P), C718(H71Q,H71R), C901(H90A,H90B), C902(H90C,H90D), C903(H90E,H90F), C904(H90G,H90H), C905(H90I, H90J), C906(H90K,H90L), C907(H90M,H90N), C908(H90O,H90P), C909(H90Q,H90R), C910(H91A,H91B), C911(H91C,H91D), C912(H91E,H91F), C913(H91G,H91H), C914(H91I, H91J), C915(H91K,H91L), C916(H91M,H91N), C917(H91O,H91P), C918(H91Q,H91R), C301(H30A,H30B), C302(H30C,H30D), C303(H30E,H30F), C304(H30G,H30H), C305(H30I, H30J), C306(H30K,H30L), C307(H30M,H30N), C308(H30O,H30P), C309(H30Q,H30R), C310(H31A,H31B), C311(H31C,H31D), C312(H31E,H31F), C313(H31G,H31H), C314(H31I, H31J), C315(H31K,H31L), C316(H31M,H31N), C317(H31O,H31P), C318(H31Q,H31R), C601(H60A,H60B), C602(H60C,H60D), C603(H60E,H60F), C604(H60G,H60H), C605(H60I, H60J), C606(H60K,H60L), C607(H60M,H60N), C608(H60O,H60P), C609(H60Q,H60R), C610(H61A,H61B), C611(H61C,H61D), C612(H61E,H61F), C613(H61G,H61H), C614(H61I, H61J), C615(H61K,H61L), C616(H61M,H61N), C617(H61O,H61P), C618(H61Q,H61R), C401(H40A,H40B), C402(H40C,H40D), C403(H40E,H40F), C404(H40G,H40H), C405(H40I, H40J), C406(H40K,H40L), C407(H40M,H40N), C408(H40O,H40P), C409(H40Q,H40R), C410(H41A,H41B), C411(H41C,H41D), C412(H41E,H41F), C413(H41G,H41H), C414(H41I, H41J), C415(H41K,H41L), C416(H41M,H41N), C417(H41O,H41P), C418(H41Q,H41R) 5.b Aromatic/amide H refined with riding coordinates: C803(H803), C804(H804), C805(H805), C806(H806), C811(H811), C812(H812), C813(H813), C814(H814), C819(H819), C820(H820), C821(H821), C822(H822), C827(H827), C828(H828), C829(H829), C830(H830), C503(H503), C504(H504), C505(H505), C506(H506), C511(H511), C512(H512), C513(H513), C514(H514), C519(H519), C520(H520), C521(H521), C522(H522), C527(H527), C528(H528), C529(H529), C530(H530), C203(H203), C204(H204), C205(H205), C206(H206), C211(H211), C212(H212), C213(H213), C214(H214), C219(H219), C220(H220), C221(H221), C222(H222), C227(H227), C228(H228), C229(H229), C230(H230) ; _smtbx_masks_special_details ; A solvent mask was calculated and 199 electrons were found in a volume of 880\%A^3^ in 3 voids per unit cell. This is consistent with the presence of 2[C7H8], 2[C7H8] per Asymmetric Unit which account for 200 electrons per unit cell. ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.136 _oxdiff_exptl_absorpt_empirical_full_min 0.925 _shelx_res_file ; TITL /home/user/shelx/tmp/exp_1479_int1_a.res in P1 /home/user/shelx/tmp/exp_1479_int1.res created by SHELXL-2018/3 at 19:17:28 on 01-Oct-2025 REM Old TITL exp_1479_int1 in P1 with remote [192.168.67.214] REM SHELXT solution in P1: R1 0.119, Rweak 0.030, Alpha 0.000 REM 0.000 for 0 systematic absences, Orientation as input REM Flack x = 0.497 ( 0.004 ) from 12333 Parsons' quotients REM Formula found by SHELXT: C218 Cs5 N49 O40 CELL 0.71073 12.6407 14.2152 33.5193 79.781 79.274 82.532 ZERR 1 0.0002 0.0002 0.0005 0.001 0.001 0.001 LATT -1 SFAC C H Cs N O V UNIT 232 296 6 36 39 3 CONF CONN 6 2.65 Cs6 CONN 6 2.65 Cs3 CONN 6 2.65 Cs4 CONN 6 2.65 Cs9 CONN 6 2.65 Cs1 CONN 6 2.65 Cs7 ISOR 0.002 0.004 SIMU 0.001 0.002 2 $V SIMU 0.02 0.04 2 $Cs SADI N402 C418 N402 C406 N402 C412 L.S. 99 0 0 PLAN 25 SIZE 0.07 0.17 0.44 TEMP -159 CONF CONN 6 2.65 Cs4 CONN 6 2.65 Cs7 CONN 6 2.65 Cs9 CONN 6 2.65 Cs3 CONN 6 2.65 Cs6 CONN 6 2.65 Cs1 BOND list 4 MORE -1 BOND $H ABIN fmap 2 53 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 REM REM REM WGHT 0.020800 17.529402 BASF 0.53343 FVAR 0.13951 V8 6 0.337363 0.222454 0.827518 11.00000 0.02095 0.01314 = 0.01350 -0.00115 -0.00386 -0.00529 C801 1 0.286288 0.396656 0.869393 11.00000 0.01710 0.01329 = 0.01587 -0.00036 -0.00526 -0.00312 N801 4 0.283544 0.301690 0.871890 11.00000 0.01971 0.01403 = 0.01600 -0.00054 -0.00414 -0.00596 O801 5 0.243515 0.237681 0.800037 11.00000 0.04465 0.03384 = 0.02855 -0.00674 -0.00952 -0.00293 C802 1 0.211691 0.436002 0.900756 11.00000 0.02151 0.02014 = 0.02520 -0.00396 -0.00684 -0.00390 N802 4 0.180034 0.182543 0.921563 11.00000 0.02507 0.02246 = 0.02843 -0.00124 -0.00089 -0.00266 C803 1 0.182100 0.528433 0.912399 11.00000 0.02997 0.02843 = 0.03247 -0.00493 -0.00587 -0.00159 AFIX 43 H803 2 0.214268 0.582820 0.896474 11.00000 -1.20000 AFIX 0 N803 4 0.305571 0.105218 0.870129 11.00000 0.02006 0.01607 = 0.01652 -0.00168 -0.00362 -0.00452 C804 1 0.107539 0.538059 0.946448 11.00000 0.03988 0.03585 = 0.04020 -0.00491 -0.00468 -0.00356 AFIX 43 H804 2 0.085130 0.600132 0.953660 11.00000 -1.20000 AFIX 0 N804 4 0.393365 -0.023055 0.834703 11.00000 0.01995 0.01574 = 0.02171 -0.00064 -0.00638 -0.00262 C805 1 0.062138 0.456663 0.971634 11.00000 0.03241 0.03115 = 0.03368 -0.00462 -0.00284 -0.00357 AFIX 43 H805 2 0.011322 0.465775 0.995696 11.00000 -1.20000 AFIX 0 N805 4 0.459751 0.130498 0.799380 11.00000 0.02043 0.01626 = 0.01869 -0.00339 -0.00591 -0.00108 C806 1 0.088768 0.367260 0.962510 11.00000 0.02668 0.02465 = 0.02889 -0.00271 -0.00031 -0.00202 AFIX 43 H806 2 0.057253 0.314058 0.979764 11.00000 -1.20000 AFIX 0 N806 4 0.564487 0.249466 0.750431 11.00000 0.01287 0.01350 = 0.01734 -0.00068 -0.00597 -0.00254 C807 1 0.166138 0.353885 0.925999 11.00000 0.01986 0.01627 = 0.02087 -0.00156 -0.00401 -0.00267 N807 4 0.437433 0.326552 0.802009 11.00000 0.01913 0.01416 = 0.01663 0.00003 -0.00423 -0.00525 C808 1 0.211352 0.273112 0.907441 11.00000 0.02427 0.02185 = 0.02270 -0.00379 -0.00471 -0.00476 N808 4 0.346449 0.459465 0.838191 11.00000 0.01508 0.01202 = 0.01488 -0.00193 -0.00335 -0.00421 C809 1 0.222673 0.109316 0.905300 11.00000 0.02738 0.02755 = 0.02910 -0.00300 -0.00210 -0.00468 C810 1 0.192109 0.011035 0.920353 11.00000 0.02635 0.02303 = 0.02681 -0.00052 -0.00520 -0.00138 C811 1 0.110421 -0.022095 0.952160 11.00000 0.03397 0.03398 = 0.03811 -0.00459 -0.00396 -0.00348 AFIX 43 H811 2 0.065487 0.020338 0.968599 11.00000 -1.20000 AFIX 0 C812 1 0.097800 -0.120085 0.958691 11.00000 0.02882 0.02746 = 0.03210 -0.00129 -0.00133 -0.00661 AFIX 43 H812 2 0.044968 -0.145621 0.980588 11.00000 -1.20000 AFIX 0 C813 1 0.161552 -0.180409 0.933559 11.00000 0.02766 0.02032 = 0.02887 0.00066 -0.00144 -0.00641 AFIX 43 H813 2 0.147462 -0.245697 0.937226 11.00000 -1.20000 AFIX 0 C814 1 0.248857 -0.147068 0.901924 11.00000 0.02189 0.01666 = 0.02062 -0.00271 -0.00270 -0.00388 AFIX 43 H814 2 0.297351 -0.189708 0.886635 11.00000 -1.20000 AFIX 0 C815 1 0.257298 -0.051796 0.895429 11.00000 0.01799 0.01702 = 0.01939 -0.00016 -0.00366 -0.00539 C816 1 0.325280 0.012518 0.863707 11.00000 0.01517 0.01481 = 0.01501 -0.00202 -0.00574 -0.00314 C817 1 0.460428 0.027569 0.805553 11.00000 0.01735 0.01331 = 0.01612 -0.00093 -0.00583 -0.00208 C818 1 0.533873 -0.004200 0.772537 11.00000 0.01412 0.01216 = 0.01771 0.00171 -0.00622 -0.00230 C819 1 0.568325 -0.096503 0.762097 11.00000 0.01173 0.00997 = 0.01695 -0.00032 -0.00296 -0.00232 AFIX 43 H819 2 0.537488 -0.151052 0.778476 11.00000 -1.20000 AFIX 0 C820 1 0.646400 -0.107716 0.728286 11.00000 0.01493 0.01134 = 0.02085 -0.00214 -0.00146 0.00023 AFIX 43 H820 2 0.668894 -0.169949 0.721263 11.00000 -1.20000 AFIX 0 C821 1 0.693657 -0.026473 0.703766 11.00000 0.01846 0.02049 = 0.02493 -0.00132 0.00052 -0.00065 AFIX 43 H821 2 0.748247 -0.034941 0.680673 11.00000 -1.20000 AFIX 0 C822 1 0.660493 0.065291 0.713367 11.00000 0.01603 0.01384 = 0.02101 0.00073 -0.00255 -0.00154 AFIX 43 H822 2 0.689865 0.119814 0.696372 11.00000 -1.20000 AFIX 0 C823 1 0.584233 0.075788 0.747983 11.00000 0.01567 0.01621 = 0.01918 0.00209 -0.00769 -0.00108 C824 1 0.536733 0.156921 0.765419 11.00000 0.01464 0.01285 = 0.01667 0.00048 -0.00633 -0.00211 C825 1 0.519587 0.322598 0.768862 11.00000 0.01172 0.01102 = 0.01361 0.00194 -0.00291 -0.00246 C826 1 0.556157 0.418951 0.754468 11.00000 0.01530 0.01544 = 0.01780 0.00159 -0.00491 -0.00264 C827 1 0.637095 0.452852 0.723811 11.00000 0.01076 0.01356 = 0.01901 -0.00132 -0.00044 -0.00025 AFIX 43 H827 2 0.681883 0.410957 0.707077 11.00000 -1.20000 AFIX 0 C828 1 0.651616 0.549830 0.717967 11.00000 0.01715 0.01884 = 0.02190 0.00117 0.00274 -0.00421 AFIX 43 H828 2 0.711000 0.573501 0.698680 11.00000 -1.20000 AFIX 0 C829 1 0.579190 0.613688 0.740343 11.00000 0.02564 0.02144 = 0.02847 -0.00231 -0.00413 -0.00687 AFIX 43 H829 2 0.583172 0.681026 0.733284 11.00000 -1.20000 AFIX 0 C830 1 0.504621 0.578752 0.771665 11.00000 0.02782 0.02405 = 0.02798 -0.00309 -0.00551 -0.00592 AFIX 43 H830 2 0.461899 0.620353 0.789036 11.00000 -1.20000 AFIX 0 C831 1 0.489781 0.478834 0.778763 11.00000 0.01791 0.01700 = 0.01897 0.00142 -0.00578 -0.00660 C832 1 0.414096 0.425074 0.809501 11.00000 0.01883 0.01530 = 0.01692 -0.00082 -0.00522 -0.00427 V5 6 0.078977 0.767892 0.505710 11.00000 0.00541 0.01010 = 0.01311 -0.00180 -0.00570 0.00426 C501 1 0.232162 0.714600 0.429495 11.00000 0.01263 0.01267 = 0.01338 -0.00449 -0.00307 -0.00286 N501 4 0.148857 0.688632 0.460804 11.00000 0.01369 0.01128 = 0.01305 -0.00269 -0.00082 -0.00087 O501 5 0.159682 0.749476 0.537877 11.00000 0.01550 0.01516 = 0.01986 -0.00096 -0.00855 0.00225 C502 1 0.286262 0.631690 0.413910 11.00000 0.01522 0.01505 = 0.01272 -0.00389 -0.00321 0.00065 N502 4 0.081631 0.532741 0.493318 11.00000 0.01325 0.01048 = 0.01167 -0.00433 -0.00350 -0.00161 C503 1 0.378657 0.621942 0.383089 11.00000 0.01689 0.01691 = 0.01420 -0.00614 -0.00135 -0.00190 AFIX 43 H503 2 0.413749 0.675921 0.368324 11.00000 -1.20000 AFIX 0 N503 4 -0.024113 0.665318 0.524784 11.00000 0.00831 0.00905 = 0.01133 -0.00263 -0.00090 0.00075 C504 1 0.414119 0.531579 0.375854 11.00000 0.02328 0.02284 = 0.02068 -0.00647 -0.00092 -0.00080 AFIX 43 H504 2 0.476561 0.521676 0.355783 11.00000 -1.20000 AFIX 0 N504 4 -0.172009 0.747147 0.566094 11.00000 0.01163 0.01406 = 0.01459 -0.00158 -0.00078 0.00003 C505 1 0.357988 0.447371 0.398470 11.00000 0.02857 0.02582 = 0.02843 -0.00970 -0.00303 -0.00099 AFIX 43 H505 2 0.383185 0.384945 0.392123 11.00000 -1.20000 AFIX 0 N505 4 -0.049700 0.861715 0.526824 11.00000 0.00705 0.00743 = 0.00814 -0.00121 -0.00074 0.00166 C506 1 0.272900 0.459371 0.427454 11.00000 0.02345 0.01907 = 0.02288 -0.00439 -0.00480 -0.00210 AFIX 43 H506 2 0.237613 0.405430 0.442140 11.00000 -1.20000 AFIX 0 N506 4 0.026459 1.013957 0.497572 11.00000 0.01757 0.01805 = 0.01925 -0.00564 -0.00397 -0.00173 C507 1 0.234282 0.552851 0.436624 11.00000 0.01731 0.01289 = 0.01342 -0.00342 -0.00227 -0.00161 N507 4 0.129132 0.883142 0.464586 11.00000 0.01032 0.01104 = 0.01263 -0.00101 -0.00089 -0.00252 C508 1 0.148276 0.586663 0.466188 11.00000 0.01638 0.01606 = 0.01766 -0.00243 -0.00435 0.00199 N508 4 0.258287 0.805730 0.413882 11.00000 0.01275 0.01373 = 0.01178 -0.00068 0.00065 -0.00073 C509 1 0.004045 0.569996 0.518472 11.00000 0.01230 0.01156 = 0.01322 -0.00018 -0.00519 -0.00198 C510 1 -0.077771 0.507227 0.546192 11.00000 0.01358 0.01195 = 0.01458 -0.00069 -0.00330 0.00022 C511 1 -0.086853 0.412871 0.552185 11.00000 0.01759 0.01667 = 0.02107 -0.00195 0.00173 -0.00308 AFIX 43 H511 2 -0.035477 0.370803 0.537615 11.00000 -1.20000 AFIX 0 C512 1 -0.175340 0.377623 0.580896 11.00000 0.02182 0.01801 = 0.02738 -0.00101 -0.00284 -0.00367 AFIX 43 H512 2 -0.182606 0.310666 0.586396 11.00000 -1.20000 AFIX 0 C513 1 -0.253070 0.441439 0.601468 11.00000 0.02279 0.02293 = 0.02811 -0.00081 0.00018 -0.00624 AFIX 43 H513 2 -0.310419 0.416232 0.621398 11.00000 -1.20000 AFIX 0 C514 1 -0.247466 0.539860 0.593215 11.00000 0.01609 0.01517 = 0.01951 0.00027 -0.00288 -0.00205 AFIX 43 H514 2 -0.302531 0.582923 0.605565 11.00000 -1.20000 AFIX 0 C515 1 -0.157508 0.573097 0.565989 11.00000 0.01320 0.01199 = 0.01379 0.00132 -0.00434 0.00073 C516 1 -0.121800 0.671977 0.552636 11.00000 0.01312 0.01103 = 0.01207 0.00109 -0.00448 -0.00180 C517 1 -0.139529 0.835721 0.554036 11.00000 0.01100 0.01133 = 0.01106 -0.00352 -0.00157 0.00148 C518 1 -0.198370 0.919334 0.566844 11.00000 0.00833 0.01025 = 0.01080 -0.00200 -0.00204 0.00109 C519 1 -0.298623 0.937536 0.593505 11.00000 0.01581 0.01671 = 0.02203 -0.00363 0.00269 -0.00247 AFIX 43 H519 2 -0.340633 0.886133 0.606130 11.00000 -1.20000 AFIX 0 C520 1 -0.333401 1.027588 0.600694 11.00000 0.01499 0.01791 = 0.02231 -0.00620 0.00162 -0.00201 AFIX 43 H520 2 -0.397249 1.038691 0.619963 11.00000 -1.20000 AFIX 0 C521 1 -0.275232 1.106531 0.579633 11.00000 0.02007 0.01791 = 0.02652 -0.00697 -0.00002 0.00201 AFIX 43 H521 2 -0.304575 1.170045 0.583251 11.00000 -1.20000 AFIX 0 C522 1 -0.177895 1.092665 0.554286 11.00000 0.01240 0.01088 = 0.01759 -0.00530 -0.00096 -0.00242 AFIX 43 H522 2 -0.137291 1.144857 0.541451 11.00000 -1.20000 AFIX 0 C523 1 -0.140635 0.997368 0.548095 11.00000 0.01144 0.01254 = 0.01343 -0.00419 -0.00528 0.00072 C524 1 -0.046713 0.958364 0.523373 11.00000 0.01250 0.01152 = 0.01291 -0.00302 -0.00334 -0.00097 C525 1 0.101052 0.978762 0.470756 11.00000 0.01218 0.01242 = 0.01088 -0.00123 -0.00368 -0.00023 C526 1 0.171056 1.038462 0.438318 11.00000 0.01763 0.01713 = 0.01577 -0.00097 -0.00449 -0.00341 C527 1 0.176563 1.137397 0.430989 11.00000 0.02501 0.02132 = 0.02313 -0.00593 -0.00357 -0.00254 AFIX 43 H527 2 0.134887 1.177691 0.449160 11.00000 -1.20000 AFIX 0 C528 1 0.244138 1.174212 0.396700 11.00000 0.02864 0.02412 = 0.02687 -0.00264 -0.00242 -0.00546 AFIX 43 H528 2 0.245792 1.241823 0.389726 11.00000 -1.20000 AFIX 0 C529 1 0.310822 1.114077 0.371735 11.00000 0.02558 0.02075 = 0.01979 -0.00104 0.00132 -0.00561 AFIX 43 H529 2 0.359164 1.141437 0.348648 11.00000 -1.20000 AFIX 0 C530 1 0.308051 1.013217 0.380039 11.00000 0.01865 0.01924 = 0.01697 -0.00082 -0.00261 -0.00315 AFIX 43 H530 2 0.353260 0.971620 0.363275 11.00000 -1.20000 AFIX 0 C531 1 0.237527 0.980034 0.413090 11.00000 0.01697 0.01600 = 0.01586 -0.00302 -0.00486 -0.00227 C532 1 0.210180 0.879518 0.430840 11.00000 0.01171 0.01181 = 0.01154 -0.00101 -0.00213 -0.00173 V2 6 0.672642 0.666264 0.164888 11.00000 0.02945 0.02170 = 0.01563 -0.00427 0.00129 -0.00456 C201 1 0.541858 0.552620 0.240150 11.00000 0.02454 0.02584 = 0.02408 -0.00348 -0.00526 -0.00165 N201 4 0.620612 0.551736 0.204037 11.00000 0.02268 0.01989 = 0.02132 -0.00486 -0.00319 0.00001 O201 5 0.590732 0.686066 0.131076 11.00000 0.03066 0.02608 = 0.01506 -0.00420 -0.00435 -0.00447 C202 1 0.514653 0.456660 0.255557 11.00000 0.02009 0.02134 = 0.01991 -0.00137 -0.00399 -0.00405 N202 4 0.721141 0.418599 0.172546 11.00000 0.02303 0.02032 = 0.02213 -0.00518 -0.00357 -0.00622 C203 1 0.438769 0.418275 0.289738 11.00000 0.03131 0.02868 = 0.02711 -0.00583 -0.00223 -0.00425 AFIX 43 H203 2 0.394875 0.459824 0.306856 11.00000 -1.20000 AFIX 0 N203 4 0.795302 0.575702 0.142534 11.00000 0.02449 0.02147 = 0.02269 -0.00356 -0.00260 -0.00132 C204 1 0.429235 0.322705 0.297810 11.00000 0.03708 0.03130 = 0.03374 -0.00392 -0.00190 -0.00748 AFIX 43 H204 2 0.376777 0.298068 0.320068 11.00000 -1.20000 AFIX 0 N204 4 0.927786 0.688900 0.102791 11.00000 0.02031 0.01981 = 0.02121 -0.00165 -0.00256 -0.00479 C205 1 0.496682 0.258525 0.273428 11.00000 0.03531 0.02930 = 0.03345 -0.00258 -0.00288 -0.00533 AFIX 43 H205 2 0.489418 0.191585 0.279602 11.00000 -1.20000 AFIX 0 N205 4 0.774696 0.771166 0.145161 11.00000 0.02409 0.02170 = 0.02243 -0.00459 -0.00144 -0.00144 C206 1 0.574303 0.294497 0.240092 11.00000 0.03121 0.02578 = 0.02814 -0.00615 -0.00331 -0.00451 AFIX 43 H206 2 0.623268 0.252187 0.224788 11.00000 -1.20000 AFIX 0 N206 4 0.670348 0.902673 0.176059 11.00000 0.02117 0.02184 = 0.02209 -0.00262 -0.00373 -0.00138 C207 1 0.577271 0.393827 0.230189 11.00000 0.02626 0.02376 = 0.02257 -0.00539 -0.00175 -0.00475 N207 4 0.601589 0.747419 0.207769 11.00000 0.01840 0.01971 = 0.01662 -0.00237 -0.00284 -0.00024 C208 1 0.641409 0.456800 0.198479 11.00000 0.02569 0.02502 = 0.02290 -0.00467 -0.00339 -0.00400 N208 4 0.495117 0.627526 0.256075 11.00000 0.02695 0.02515 = 0.02322 -0.00466 -0.00421 -0.00277 C209 1 0.794856 0.474606 0.147250 11.00000 0.02412 0.02232 = 0.02312 -0.00785 -0.00133 -0.00121 C210 1 0.887015 0.434434 0.123683 11.00000 0.02660 0.02405 = 0.02543 -0.00734 -0.00566 -0.00436 C211 1 0.927300 0.341028 0.116571 11.00000 0.03521 0.03582 = 0.03568 -0.00768 -0.00591 -0.00489 AFIX 43 H211 2 0.887195 0.288601 0.129533 11.00000 -1.20000 AFIX 0 C212 1 1.023450 0.324624 0.091243 11.00000 0.03843 0.03473 = 0.04249 -0.00984 -0.00332 -0.00260 AFIX 43 H212 2 1.047044 0.261748 0.085143 11.00000 -1.20000 AFIX 0 C213 1 1.088349 0.400791 0.073978 11.00000 0.04576 0.04475 = 0.04870 -0.01025 -0.00272 -0.00340 AFIX 43 H213 2 1.159375 0.386727 0.059697 11.00000 -1.20000 AFIX 0 C214 1 1.049526 0.496800 0.077600 11.00000 0.03323 0.03280 = 0.03577 -0.00654 -0.00219 -0.00598 AFIX 43 H214 2 1.089231 0.548423 0.063245 11.00000 -1.20000 AFIX 0 C215 1 0.951871 0.513095 0.102723 11.00000 0.02568 0.02514 = 0.02707 -0.00534 -0.00489 -0.00496 C216 1 0.892744 0.597365 0.115954 11.00000 0.02522 0.02293 = 0.02355 -0.00426 -0.00407 -0.00315 C217 1 0.870448 0.764380 0.116789 11.00000 0.02300 0.02167 = 0.02019 -0.00402 -0.00276 -0.00150 C218 1 0.904041 0.858456 0.104049 11.00000 0.02498 0.02426 = 0.02348 -0.00341 -0.00466 -0.00317 C219 1 0.991979 0.892240 0.076439 11.00000 0.03004 0.02945 = 0.03066 -0.00568 -0.00335 -0.00149 AFIX 43 H219 2 1.042205 0.849376 0.061868 11.00000 -1.20000 AFIX 0 C220 1 1.006117 0.990486 0.070211 11.00000 0.03199 0.02926 = 0.03403 -0.00344 -0.00261 -0.00416 AFIX 43 H220 2 1.069463 1.013158 0.053184 11.00000 -1.20000 AFIX 0 C221 1 0.928649 1.054417 0.088645 11.00000 0.04321 0.04024 = 0.04540 -0.00472 -0.00544 -0.00535 AFIX 43 H221 2 0.936733 1.121226 0.082821 11.00000 -1.20000 AFIX 0 C222 1 0.839607 1.021637 0.115472 11.00000 0.02935 0.02745 = 0.03018 -0.00307 -0.00070 -0.00187 AFIX 43 H222 2 0.785277 1.065268 0.127832 11.00000 -1.20000 AFIX 0 C223 1 0.830864 0.919203 0.124358 11.00000 0.02608 0.02589 = 0.02556 -0.00196 -0.00605 -0.00347 C224 1 0.751619 0.867459 0.150263 11.00000 0.02331 0.02056 = 0.02114 -0.00395 -0.00461 -0.00190 C225 1 0.600087 0.843056 0.204473 11.00000 0.01942 0.01527 = 0.01597 -0.00382 -0.00358 -0.00083 C226 1 0.519070 0.883599 0.233200 11.00000 0.02354 0.02453 = 0.02069 -0.00348 -0.00757 -0.00251 C227 1 0.481840 0.975579 0.241937 11.00000 0.02695 0.02281 = 0.02282 -0.00591 -0.00371 -0.00456 AFIX 43 H227 2 0.518806 1.029508 0.228413 11.00000 -1.20000 AFIX 0 C228 1 0.386867 0.986252 0.271700 11.00000 0.02803 0.02446 = 0.02654 -0.00666 -0.00364 0.00100 AFIX 43 H228 2 0.358270 1.048960 0.276841 11.00000 -1.20000 AFIX 0 C229 1 0.336353 0.911066 0.292725 11.00000 0.02893 0.02667 = 0.02690 -0.00883 -0.00195 -0.00083 AFIX 43 H229 2 0.272422 0.921495 0.312044 11.00000 -1.20000 AFIX 0 C230 1 0.375895 0.818416 0.286729 11.00000 0.02811 0.02859 = 0.02704 -0.00322 -0.00307 -0.00491 AFIX 43 H230 2 0.341464 0.766024 0.303404 11.00000 -1.20000 AFIX 0 C231 1 0.466729 0.799745 0.256243 11.00000 0.02168 0.02122 = 0.02117 -0.00523 -0.00351 -0.00288 C232 1 0.522301 0.719216 0.240945 11.00000 0.02275 0.02070 = 0.02102 -0.00446 -0.00292 -0.00162 CS1 3 0.580049 0.137554 0.042762 11.00000 0.03724 0.02519 = 0.02517 -0.00530 -0.00205 -0.00849 C101 1 0.385426 0.141028 0.142996 11.00000 0.04147 0.03804 = 0.03748 -0.00658 -0.00499 -0.00157 AFIX 23 H10A 2 0.338204 0.198420 0.133247 11.00000 -1.20000 H10B 2 0.347887 0.111087 0.169971 11.00000 -1.20000 AFIX 0 N101 4 0.397692 0.068160 0.112029 11.00000 0.02497 0.02454 = 0.02336 -0.00699 -0.00318 0.00071 O101 5 0.535492 0.233402 0.114659 11.00000 0.03522 0.02958 = 0.02948 -0.00742 -0.00395 -0.00494 C102 1 0.488942 0.173789 0.149354 11.00000 0.03574 0.03356 = 0.03187 -0.00797 -0.00536 -0.00325 AFIX 23 H10C 2 0.473655 0.208823 0.173150 11.00000 -1.20000 H10D 2 0.540754 0.116967 0.155707 11.00000 -1.20000 AFIX 0 N102 4 0.752611 0.203020 -0.030659 11.00000 0.02889 0.02970 = 0.02997 -0.00519 -0.00119 -0.00874 O102 5 0.741397 0.261517 0.054048 11.00000 0.03340 0.02839 = 0.03449 -0.00711 -0.00385 -0.00423 C103 1 0.631461 0.271374 0.119757 11.00000 0.03782 0.03354 = 0.03650 -0.00943 -0.01010 -0.00414 AFIX 23 H10E 2 0.682890 0.217896 0.129985 11.00000 -1.20000 H10F 2 0.612009 0.314887 0.140582 11.00000 -1.20000 AFIX 0 O103 5 0.350347 0.159612 0.028740 11.00000 0.02703 0.02397 = 0.02401 -0.00282 -0.00281 -0.00050 C104 1 0.685480 0.325604 0.079980 11.00000 0.03611 0.03204 = 0.03654 -0.00749 -0.00740 -0.00582 AFIX 23 H10G 2 0.630191 0.367946 0.066082 11.00000 -1.20000 H10H 2 0.736695 0.366482 0.085809 11.00000 -1.20000 AFIX 0 O104 5 0.512786 0.260892 -0.032614 11.00000 0.03288 0.03110 = 0.03094 -0.00469 -0.00626 -0.00653 C105 1 0.788825 0.312760 0.015557 11.00000 0.03775 0.03419 = 0.03842 -0.00355 -0.00631 -0.01036 AFIX 23 H10I 2 0.847266 0.348076 0.019852 11.00000 -1.20000 H10J 2 0.733330 0.360205 0.004090 11.00000 -1.20000 AFIX 0 O105 5 0.580534 -0.062328 0.075907 11.00000 0.03266 0.02609 = 0.03001 -0.00598 -0.00266 -0.00304 C106 1 0.834291 0.244517 -0.014289 11.00000 0.03559 0.03618 = 0.03788 -0.00637 -0.00300 -0.00860 AFIX 23 H10K 2 0.881904 0.278778 -0.037702 11.00000 -1.20000 H10L 2 0.879829 0.191223 -0.000508 11.00000 -1.20000 AFIX 0 O106 5 0.722624 -0.013148 -0.001848 11.00000 0.03371 0.03151 = 0.03330 -0.00787 -0.00329 -0.00525 C107 1 0.299702 0.072937 0.094730 11.00000 0.02771 0.02798 = 0.02682 -0.00420 -0.00267 -0.00302 AFIX 23 H10M 2 0.237885 0.067629 0.117706 11.00000 -1.20000 H10N 2 0.304614 0.016126 0.080899 11.00000 -1.20000 AFIX 0 C108 1 0.274816 0.159557 0.065082 11.00000 0.03108 0.03218 = 0.03322 -0.00309 -0.00510 -0.00327 AFIX 23 H10O 2 0.200992 0.160150 0.059021 11.00000 -1.20000 H10P 2 0.277459 0.217887 0.077058 11.00000 -1.20000 AFIX 0 C109 1 0.329529 0.244240 0.000787 11.00000 0.03513 0.03279 = 0.03597 -0.00300 -0.00742 -0.00228 AFIX 23 H10Q 2 0.334384 0.301172 0.013364 11.00000 -1.20000 H10R 2 0.255276 0.247599 -0.005261 11.00000 -1.20000 AFIX 0 C110 1 0.408618 0.245343 -0.038040 11.00000 0.02689 0.02226 = 0.02634 -0.00064 -0.00348 -0.00461 AFIX 23 H11A 2 0.412586 0.183247 -0.048004 11.00000 -1.20000 H11B 2 0.383351 0.296774 -0.059220 11.00000 -1.20000 AFIX 0 C111 1 0.592461 0.253774 -0.067903 11.00000 0.03291 0.03297 = 0.03048 -0.00271 -0.00395 -0.00494 AFIX 23 H11C 2 0.570347 0.299309 -0.091577 11.00000 -1.20000 H11D 2 0.599860 0.187973 -0.074684 11.00000 -1.20000 AFIX 0 C112 1 0.700008 0.276522 -0.060099 11.00000 0.04357 0.04153 = 0.04319 -0.00386 -0.00387 -0.00726 AFIX 23 H11E 2 0.750140 0.284980 -0.086653 11.00000 -1.20000 H11F 2 0.688680 0.338510 -0.049576 11.00000 -1.20000 AFIX 0 C113 1 0.442340 -0.026590 0.131558 11.00000 0.03599 0.03377 = 0.03302 -0.00335 -0.00430 -0.00472 AFIX 23 H11G 2 0.501887 -0.017032 0.145419 11.00000 -1.20000 H11H 2 0.385086 -0.054919 0.152945 11.00000 -1.20000 AFIX 0 C114 1 0.483269 -0.094608 0.103062 11.00000 0.03313 0.02782 = 0.03259 -0.00457 -0.00403 -0.00500 AFIX 23 H11I 2 0.427365 -0.099205 0.086557 11.00000 -1.20000 H11J 2 0.500427 -0.159087 0.118626 11.00000 -1.20000 AFIX 0 C115 1 0.637620 -0.130375 0.050293 11.00000 0.03552 0.03040 = 0.03242 -0.00621 -0.00551 -0.00104 AFIX 23 H11K 2 0.651467 -0.193538 0.067422 11.00000 -1.20000 H11L 2 0.593082 -0.138586 0.030018 11.00000 -1.20000 AFIX 0 C116 1 0.736374 -0.096813 0.029690 11.00000 0.03491 0.02992 = 0.03277 -0.00412 -0.00893 0.00050 AFIX 23 H11M 2 0.781548 -0.149135 0.016723 11.00000 -1.20000 H11N 2 0.775415 -0.079894 0.050022 11.00000 -1.20000 AFIX 0 C117 1 0.820535 0.027453 -0.019764 11.00000 0.03331 0.03531 = 0.03795 -0.00930 -0.00609 -0.00222 AFIX 23 H11O 2 0.870375 -0.019886 -0.034332 11.00000 -1.20000 H11P 2 0.855473 0.041894 0.002247 11.00000 -1.20000 AFIX 0 C118 1 0.801820 0.118126 -0.049542 11.00000 0.02845 0.03229 = 0.02972 -0.00704 -0.00030 -0.00757 AFIX 23 H11Q 2 0.872108 0.133220 -0.066633 11.00000 -1.20000 H11R 2 0.754453 0.105932 -0.068115 11.00000 -1.20000 AFIX 0 CS7 3 0.171916 0.291630 0.626423 11.00000 0.00757 0.00597 = 0.02461 -0.00207 -0.00599 0.00111 C701 1 0.315361 0.459828 0.539581 11.00000 0.01696 0.01408 = 0.01509 0.00051 -0.00295 -0.00244 AFIX 23 H70A 2 0.261320 0.458268 0.521850 11.00000 -1.20000 H70B 2 0.378934 0.487497 0.521655 11.00000 -1.20000 AFIX 0 N701 4 0.349937 0.359388 0.556463 11.00000 0.01848 0.01494 = 0.01602 -0.00293 -0.00373 0.00141 O701 5 0.170517 0.494314 0.594911 11.00000 0.02015 0.01349 = 0.01804 -0.00230 0.00181 0.00082 C702 1 0.266016 0.529599 0.570611 11.00000 0.02070 0.01130 = 0.01990 0.00012 -0.00298 0.00062 AFIX 23 H70C 2 0.318807 0.533928 0.588475 11.00000 -1.20000 H70D 2 0.248533 0.594626 0.555586 11.00000 -1.20000 AFIX 0 N702 4 -0.000833 0.218312 0.694131 11.00000 0.01754 0.02172 = 0.02180 -0.00318 -0.00341 -0.00710 O702 5 0.026268 0.434939 0.671077 11.00000 0.01197 0.01700 = 0.01761 -0.00233 -0.00493 0.00258 C703 1 0.112053 0.559104 0.620252 11.00000 0.02208 0.01395 = 0.01783 -0.00469 -0.00502 0.00229 AFIX 23 H70E 2 0.096186 0.622221 0.603392 11.00000 -1.20000 H70F 2 0.155580 0.568275 0.640697 11.00000 -1.20000 AFIX 0 O703 5 0.400502 0.270274 0.640431 11.00000 0.01226 0.01286 = 0.01728 -0.00046 -0.00400 0.00219 C704 1 0.005173 0.518590 0.642528 11.00000 0.01896 0.01918 = 0.02102 -0.00218 -0.00471 0.00462 AFIX 23 H70G 2 -0.041089 0.567825 0.657133 11.00000 -1.20000 H70H 2 -0.034313 0.502817 0.622080 11.00000 -1.20000 AFIX 0 O704 5 0.237948 0.160578 0.698107 11.00000 0.01712 0.02114 = 0.01755 -0.00041 -0.00373 -0.00277 C705 1 -0.073445 0.393822 0.687746 11.00000 0.02013 0.02473 = 0.02867 -0.00700 -0.00152 -0.00215 AFIX 23 H70I 2 -0.108436 0.383388 0.665026 11.00000 -1.20000 H70J 2 -0.123027 0.438935 0.703633 11.00000 -1.20000 AFIX 0 O705 5 0.225392 0.200971 0.550594 11.00000 0.02542 0.01978 = 0.02232 -0.00500 -0.00972 -0.00215 C706 1 -0.053493 0.298283 0.715697 11.00000 0.02480 0.02979 = 0.02930 -0.00403 0.00130 -0.00607 AFIX 23 H70K 2 -0.007844 0.307630 0.735407 11.00000 -1.20000 H70L 2 -0.123770 0.279908 0.731780 11.00000 -1.20000 AFIX 0 O706 5 0.020134 0.167691 0.609107 11.00000 0.02448 0.01838 = 0.02678 -0.00626 -0.00616 -0.00547 C707 1 0.451932 0.364168 0.571898 11.00000 0.01495 0.01448 = 0.01516 0.00019 0.00138 -0.00110 AFIX 23 H70M 2 0.444876 0.422612 0.584828 11.00000 -1.20000 H70N 2 0.512236 0.369654 0.548344 11.00000 -1.20000 AFIX 0 C708 1 0.479448 0.275946 0.603285 11.00000 0.01379 0.01650 = 0.01713 -0.00172 -0.00030 0.00144 AFIX 23 H70O 2 0.482613 0.217065 0.590975 11.00000 -1.20000 H70P 2 0.551680 0.279312 0.610065 11.00000 -1.20000 AFIX 0 C709 1 0.422849 0.183993 0.669132 11.00000 0.01580 0.01433 = 0.02070 -0.00073 -0.00469 0.00129 AFIX 23 H70Q 2 0.495008 0.183842 0.676641 11.00000 -1.20000 H70R 2 0.424019 0.126841 0.655879 11.00000 -1.20000 AFIX 0 C710 1 0.338225 0.178555 0.707430 11.00000 0.02262 0.02005 = 0.02321 -0.00112 -0.00640 -0.00232 AFIX 23 H71A 2 0.361829 0.126392 0.728674 11.00000 -1.20000 H71B 2 0.329024 0.239817 0.718448 11.00000 -1.20000 AFIX 0 C711 1 0.153393 0.166119 0.733405 11.00000 0.02645 0.02540 = 0.02358 -0.00130 -0.00254 -0.00323 AFIX 23 H71C 2 0.144681 0.231314 0.740907 11.00000 -1.20000 H71D 2 0.173413 0.119468 0.757124 11.00000 -1.20000 AFIX 0 C712 1 0.048493 0.144271 0.723663 11.00000 0.02263 0.02324 = 0.02582 -0.00223 -0.00138 -0.00707 AFIX 23 H71E 2 0.061395 0.082942 0.712579 11.00000 -1.20000 H71F 2 -0.003924 0.134790 0.749597 11.00000 -1.20000 AFIX 0 C713 1 0.370477 0.300876 0.525407 11.00000 0.02410 0.02181 = 0.01914 -0.00514 -0.00270 -0.00122 AFIX 23 H71G 2 0.418843 0.243131 0.533904 11.00000 -1.20000 H71H 2 0.408566 0.336683 0.499853 11.00000 -1.20000 AFIX 0 C714 1 0.268594 0.269804 0.516671 11.00000 0.02456 0.01963 = 0.02049 -0.00505 -0.00492 -0.00044 AFIX 23 H71I 2 0.214681 0.326248 0.512649 11.00000 -1.20000 H71J 2 0.284914 0.240775 0.491183 11.00000 -1.20000 AFIX 0 C715 1 0.133540 0.162885 0.542918 11.00000 0.02428 0.01979 = 0.02438 -0.00576 -0.00991 0.00040 AFIX 23 H71K 2 0.156394 0.120920 0.521589 11.00000 -1.20000 H71L 2 0.081601 0.215953 0.532728 11.00000 -1.20000 AFIX 0 C716 1 0.080649 0.106579 0.581666 11.00000 0.01931 0.01456 = 0.02259 -0.00507 -0.00893 -0.00286 AFIX 23 H71M 2 0.031779 0.064729 0.574981 11.00000 -1.20000 H71N 2 0.136712 0.064841 0.595360 11.00000 -1.20000 AFIX 0 C717 1 -0.034446 0.114188 0.644937 11.00000 0.03191 0.02792 = 0.03226 -0.00581 -0.00677 -0.00697 AFIX 23 H71O 2 0.016516 0.061887 0.656337 11.00000 -1.20000 H71P 2 -0.093815 0.084673 0.637822 11.00000 -1.20000 AFIX 0 C718 1 -0.080187 0.177868 0.676786 11.00000 0.03339 0.03596 = 0.03753 -0.00444 -0.00622 -0.00901 AFIX 23 H71Q 2 -0.127540 0.231704 0.664283 11.00000 -1.20000 H71R 2 -0.126295 0.140369 0.699633 11.00000 -1.20000 AFIX 0 CS9 3 0.540410 0.711012 -0.030521 11.00000 0.03398 0.01957 = 0.01893 -0.00168 -0.00339 -0.00884 C901 1 0.692639 0.776062 -0.139507 11.00000 0.03904 0.03927 = 0.03702 -0.00259 -0.00394 -0.00620 AFIX 23 H90A 2 0.716457 0.822546 -0.164264 11.00000 -1.20000 H90B 2 0.751837 0.723503 -0.137157 11.00000 -1.20000 AFIX 0 N901 4 0.679176 0.825113 -0.103223 11.00000 0.03426 0.03331 = 0.03616 -0.00256 -0.00570 -0.00620 O901 5 0.573464 0.654695 -0.112930 11.00000 0.03037 0.02774 = 0.02336 -0.00174 -0.00740 -0.00853 C902 1 0.600915 0.736640 -0.146085 11.00000 0.03241 0.03197 = 0.02638 -0.00222 -0.00430 -0.00436 AFIX 23 H90C 2 0.616500 0.714250 -0.173107 11.00000 -1.20000 H90D 2 0.538620 0.786640 -0.146290 11.00000 -1.20000 AFIX 0 N902 4 0.395452 0.599371 0.038217 11.00000 0.04191 0.04034 = 0.03845 -0.00428 -0.00621 -0.00327 O902 5 0.407597 0.573962 -0.049372 11.00000 0.03154 0.02413 = 0.02879 -0.00516 -0.00426 -0.00706 C903 1 0.493686 0.608647 -0.121459 11.00000 0.03070 0.03122 = 0.02764 -0.00699 -0.00777 -0.00368 AFIX 23 H90E 2 0.520103 0.579244 -0.146596 11.00000 -1.20000 H90F 2 0.430076 0.655097 -0.126201 11.00000 -1.20000 AFIX 0 O903 5 0.478292 0.916203 -0.053257 11.00000 0.02851 0.01666 = 0.02828 -0.00088 -0.00691 -0.00418 C904 1 0.460835 0.528157 -0.083591 11.00000 0.02439 0.02433 = 0.02823 -0.00590 -0.00516 -0.00544 AFIX 23 H90G 2 0.411734 0.487136 -0.090687 11.00000 -1.20000 H90H 2 0.526177 0.487029 -0.076431 11.00000 -1.20000 AFIX 0 O904 5 0.372558 0.816441 0.025116 11.00000 0.03840 0.03231 = 0.03563 -0.00888 -0.00486 0.00172 C905 1 0.374065 0.502717 -0.014580 11.00000 0.03536 0.03242 = 0.03550 -0.00304 -0.00649 -0.00852 AFIX 23 H90I 2 0.437162 0.456914 -0.008497 11.00000 -1.20000 H90J 2 0.319727 0.466297 -0.021237 11.00000 -1.20000 AFIX 0 O905 5 0.771975 0.715698 -0.027747 11.00000 0.02551 0.02297 = 0.03588 -0.00517 -0.00439 -0.00013 C906 1 0.325423 0.549865 0.023180 11.00000 0.04497 0.04450 = 0.04397 -0.00390 -0.00422 -0.00603 AFIX 23 H90K 2 0.262878 0.595602 0.016409 11.00000 -1.20000 H90L 2 0.297334 0.499396 0.045573 11.00000 -1.20000 AFIX 0 O906 5 0.653986 0.567723 0.028431 11.00000 0.03826 0.03195 = 0.03345 -0.00694 -0.00884 -0.00307 C907 1 0.618296 0.920530 -0.113797 11.00000 0.03579 0.03083 = 0.03472 0.00109 -0.00474 -0.00646 AFIX 23 H90M 2 0.668528 0.962811 -0.132695 11.00000 -1.20000 H90N 2 0.561052 0.911905 -0.128984 11.00000 -1.20000 AFIX 0 C908 1 0.568220 0.969399 -0.079549 11.00000 0.03254 0.02781 = 0.03309 -0.00093 -0.00699 -0.00521 AFIX 23 H90O 2 0.539095 1.035331 -0.090095 11.00000 -1.20000 H90P 2 0.623288 0.974307 -0.062726 11.00000 -1.20000 AFIX 0 C909 1 0.424138 0.963448 -0.022531 11.00000 0.03332 0.02781 = 0.03359 -0.00559 -0.00783 -0.00148 AFIX 23 H90Q 2 0.394379 1.028305 -0.034147 11.00000 -1.20000 H90R 2 0.473879 0.970633 -0.003923 11.00000 -1.20000 AFIX 0 C910 1 0.325219 0.900853 0.003091 11.00000 0.03170 0.02804 = 0.03157 -0.00752 -0.00525 -0.00138 AFIX 23 H91A 2 0.276215 0.938880 0.022338 11.00000 -1.20000 H91B 2 0.282687 0.883952 -0.016145 11.00000 -1.20000 AFIX 0 C911 1 0.291782 0.753739 0.046567 11.00000 0.03913 0.03834 = 0.03953 -0.00997 -0.00256 -0.00040 AFIX 23 H91C 2 0.248504 0.740173 0.026857 11.00000 -1.20000 H91D 2 0.242246 0.786193 0.067648 11.00000 -1.20000 AFIX 0 C912 1 0.343683 0.661014 0.066833 11.00000 0.04066 0.03789 = 0.03741 -0.00557 -0.00293 -0.00254 AFIX 23 H91E 2 0.397812 0.675339 0.082212 11.00000 -1.20000 H91F 2 0.287721 0.627147 0.086866 11.00000 -1.20000 AFIX 0 C913 1 0.783449 0.834983 -0.090641 11.00000 0.03031 0.03216 = 0.03308 -0.00030 -0.00568 -0.00728 AFIX 23 H91G 2 0.834082 0.859868 -0.115390 11.00000 -1.20000 H91H 2 0.770455 0.883336 -0.071888 11.00000 -1.20000 AFIX 0 C914 1 0.835483 0.746026 -0.070163 11.00000 0.02548 0.03129 = 0.03282 -0.00265 -0.00631 -0.00543 AFIX 23 H91I 2 0.909950 0.755934 -0.067707 11.00000 -1.20000 H91J 2 0.840246 0.694440 -0.086945 11.00000 -1.20000 AFIX 0 C915 1 0.823977 0.631648 -0.008378 11.00000 0.03334 0.03290 = 0.03799 -0.00479 -0.01073 0.00007 AFIX 23 H91K 2 0.896553 0.643484 -0.004456 11.00000 -1.20000 H91L 2 0.832777 0.580103 -0.025438 11.00000 -1.20000 AFIX 0 C916 1 0.758970 0.603866 0.030275 11.00000 0.03216 0.03071 = 0.03422 -0.00648 -0.01256 -0.00031 AFIX 23 H91M 2 0.743019 0.659757 0.045103 11.00000 -1.20000 H91N 2 0.801473 0.552948 0.046609 11.00000 -1.20000 AFIX 0 C917 1 0.582552 0.565048 0.064087 11.00000 0.03947 0.03674 = 0.03820 -0.00694 -0.00721 -0.00194 AFIX 23 H91O 2 0.568322 0.630009 0.071950 11.00000 -1.20000 H91P 2 0.614362 0.521216 0.086176 11.00000 -1.20000 AFIX 0 C918 1 0.466945 0.527853 0.059619 11.00000 0.04075 0.03621 = 0.03474 -0.00473 -0.00442 -0.00352 AFIX 23 H91Q 2 0.483574 0.471841 0.044869 11.00000 -1.20000 H91R 2 0.427956 0.505690 0.087502 11.00000 -1.20000 AFIX 0 CS3 3 1.036684 0.612211 0.192782 11.00000 0.04064 0.03045 = 0.03136 -0.00655 -0.00297 -0.00837 C301 1 1.008155 0.856518 0.202190 11.00000 0.04553 0.04090 = 0.04125 -0.00485 -0.00862 -0.00383 AFIX 23 H30A 2 0.976478 0.923197 0.204456 11.00000 -1.20000 H30B 2 0.983860 0.838029 0.178494 11.00000 -1.20000 AFIX 0 N301 4 0.963760 0.792992 0.239873 11.00000 0.03896 0.03277 = 0.03188 -0.00558 -0.00877 -0.00274 O301 5 1.173589 0.762654 0.191378 11.00000 0.03471 0.03226 = 0.03515 -0.00210 -0.00355 -0.00942 C302 1 1.131844 0.855602 0.192808 11.00000 0.03937 0.03205 = 0.03402 -0.00237 -0.00539 -0.00688 AFIX 23 H30C 2 1.154264 0.896374 0.166135 11.00000 -1.20000 H30D 2 1.158049 0.880630 0.214553 11.00000 -1.20000 AFIX 0 N302 4 1.166599 0.402296 0.206217 11.00000 0.04337 0.04192 = 0.03985 -0.00640 -0.01213 -0.00194 O302 5 1.283219 0.589385 0.171723 11.00000 0.04011 0.04265 = 0.03734 -0.00577 -0.00666 -0.00493 C303 1 1.284924 0.755519 0.177708 11.00000 0.05021 0.05132 = 0.04743 -0.00614 -0.00646 -0.00891 AFIX 23 H30E 2 1.318316 0.799739 0.190281 11.00000 -1.20000 H30F 2 1.299741 0.774596 0.147483 11.00000 -1.20000 AFIX 0 O303 5 0.834377 0.620786 0.253656 11.00000 0.03554 0.03541 = 0.03063 -0.00564 -0.00491 -0.00303 C304 1 1.332861 0.656293 0.188814 11.00000 0.03525 0.04166 = 0.03514 -0.00526 -0.00797 -0.00605 AFIX 23 H30G 2 1.411602 0.651868 0.178283 11.00000 -1.20000 H30H 2 1.322464 0.638928 0.219123 11.00000 -1.20000 AFIX 0 O304 5 0.945825 0.440399 0.241102 11.00000 0.04685 0.03927 = 0.04904 -0.00779 -0.01058 -0.00462 C305 1 1.334420 0.495457 0.180063 11.00000 0.05576 0.05935 = 0.05444 -0.01006 -0.01037 -0.00359 AFIX 23 H30I 2 1.344063 0.480717 0.209238 11.00000 -1.20000 H30J 2 1.406697 0.490174 0.162656 11.00000 -1.20000 AFIX 0 O305 5 1.066841 0.659128 0.303041 11.00000 0.03072 0.03213 = 0.03009 -0.00234 -0.01100 -0.00301 C306 1 1.266962 0.427005 0.171401 11.00000 0.04640 0.04519 = 0.04158 -0.00727 -0.00978 -0.00090 AFIX 23 H30K 2 1.313028 0.366596 0.167090 11.00000 -1.20000 H30L 2 1.239901 0.453760 0.145411 11.00000 -1.20000 AFIX 0 O306 5 1.167181 0.470248 0.283535 11.00000 0.03763 0.03237 = 0.03028 -0.00632 -0.00540 -0.00318 C307 1 0.846988 0.789510 0.244526 11.00000 0.03660 0.03790 = 0.03430 -0.00755 -0.01096 -0.00080 AFIX 23 H30M 2 0.810009 0.848915 0.254399 11.00000 -1.20000 H30N 2 0.828523 0.789415 0.217099 11.00000 -1.20000 AFIX 0 C308 1 0.804474 0.707890 0.272271 11.00000 0.04985 0.05241 = 0.04947 -0.01100 -0.00882 -0.00500 AFIX 23 H30O 2 0.724664 0.719480 0.278762 11.00000 -1.20000 H30P 2 0.833529 0.699623 0.298276 11.00000 -1.20000 AFIX 0 C309 1 0.811159 0.536543 0.281419 11.00000 0.03875 0.03783 = 0.03670 -0.00386 -0.00392 -0.00739 AFIX 23 H30Q 2 0.734538 0.542509 0.294968 11.00000 -1.20000 H30R 2 0.857509 0.525920 0.302903 11.00000 -1.20000 AFIX 0 C310 1 0.833008 0.451387 0.257114 11.00000 0.03910 0.03839 = 0.03916 -0.00333 -0.00565 -0.00898 AFIX 23 H31A 2 0.811374 0.391883 0.275413 11.00000 -1.20000 H31B 2 0.790561 0.464103 0.234367 11.00000 -1.20000 AFIX 0 C311 1 0.974684 0.352833 0.226396 11.00000 0.04862 0.04191 = 0.04528 -0.00705 -0.00899 -0.00691 AFIX 23 H31C 2 0.915118 0.337167 0.214049 11.00000 -1.20000 H31D 2 0.987643 0.300863 0.249389 11.00000 -1.20000 AFIX 0 C312 1 1.075550 0.360168 0.194642 11.00000 0.04296 0.03998 = 0.03946 -0.00664 -0.01013 -0.00284 AFIX 23 H31E 2 1.055987 0.399755 0.169144 11.00000 -1.20000 H31F 2 1.102366 0.295004 0.188274 11.00000 -1.20000 AFIX 0 C313 1 0.992037 0.816981 0.278115 11.00000 0.02978 0.02517 = 0.02478 -0.00528 -0.00851 -0.00148 AFIX 23 H31G 2 0.929762 0.807738 0.300707 11.00000 -1.20000 H31H 2 1.005067 0.885570 0.273394 11.00000 -1.20000 AFIX 0 C314 1 1.090414 0.756720 0.291107 11.00000 0.03345 0.03158 = 0.02927 -0.00561 -0.00725 -0.00297 AFIX 23 H31I 2 1.152043 0.761383 0.268041 11.00000 -1.20000 H31J 2 1.110643 0.780307 0.314454 11.00000 -1.20000 AFIX 0 C315 1 1.160564 0.603990 0.319170 11.00000 0.03689 0.03518 = 0.03350 -0.00579 -0.00961 -0.00262 AFIX 23 H31K 2 1.164992 0.619496 0.346427 11.00000 -1.20000 H31L 2 1.228627 0.617866 0.300178 11.00000 -1.20000 AFIX 0 C316 1 1.140741 0.500403 0.322497 11.00000 0.04647 0.04698 = 0.04200 -0.00581 -0.01019 -0.00302 AFIX 23 H31M 2 1.185244 0.459627 0.341601 11.00000 -1.20000 H31N 2 1.063682 0.492710 0.333812 11.00000 -1.20000 AFIX 0 C317 1 1.155253 0.372711 0.282244 11.00000 0.04647 0.04332 = 0.04422 -0.00401 -0.00920 -0.00646 AFIX 23 H31O 2 1.077284 0.364103 0.286370 11.00000 -1.20000 H31P 2 1.186407 0.330966 0.305012 11.00000 -1.20000 AFIX 0 C318 1 1.209714 0.342508 0.242423 11.00000 0.05516 0.05018 = 0.05089 -0.00849 -0.01161 -0.00281 AFIX 23 H31Q 2 1.199580 0.274335 0.243043 11.00000 -1.20000 H31R 2 1.288340 0.347597 0.239101 11.00000 -1.20000 AFIX 0 CS6 3 0.210320 0.716528 0.702820 11.00000 0.00924 0.00664 = 0.01952 0.00016 -0.00657 0.00099 C601 1 0.428113 0.878909 0.651989 11.00000 0.01163 0.01419 = 0.01699 0.00245 0.00081 -0.00335 AFIX 23 H60A 2 0.485705 0.828946 0.660152 11.00000 -1.20000 H60B 2 0.463030 0.927919 0.630571 11.00000 -1.20000 AFIX 0 N601 4 0.350772 0.833040 0.633363 11.00000 0.01305 0.00934 = 0.01076 -0.00060 0.00248 0.00076 O601 5 0.344458 0.854352 0.721724 11.00000 0.02240 0.01489 = 0.02354 -0.00311 -0.00366 -0.00612 C602 1 0.377169 0.925265 0.688462 11.00000 0.01770 0.01546 = 0.02170 -0.00153 -0.00622 -0.00363 AFIX 23 H60C 2 0.429694 0.962514 0.695800 11.00000 -1.20000 H60D 2 0.313759 0.970053 0.681865 11.00000 -1.20000 AFIX 0 N602 4 0.071269 0.601132 0.773081 11.00000 0.02010 0.01688 = 0.02249 0.00109 -0.00414 -0.00703 O602 5 0.173218 0.769339 0.785997 11.00000 0.02733 0.02676 = 0.02247 -0.00308 -0.00605 -0.00841 C603 1 0.288756 0.893902 0.757103 11.00000 0.02488 0.02284 = 0.02641 -0.00847 -0.00648 -0.00291 AFIX 23 H60E 2 0.334099 0.937981 0.764375 11.00000 -1.20000 H60F 2 0.220550 0.931377 0.750808 11.00000 -1.20000 AFIX 0 O603 5 0.378900 0.611223 0.645558 11.00000 0.01845 0.01901 = 0.02110 -0.00532 -0.00507 0.00223 C604 1 0.265181 0.819672 0.790939 11.00000 0.02798 0.03030 = 0.02477 -0.00781 -0.00849 -0.00491 AFIX 23 H60G 2 0.246585 0.847529 0.816714 11.00000 -1.20000 H60H 2 0.329976 0.772920 0.792933 11.00000 -1.20000 AFIX 0 O604 5 0.271875 0.512345 0.723605 11.00000 0.03097 0.02412 = 0.03071 -0.00517 -0.00911 -0.00556 C605 1 0.148236 0.695704 0.817171 11.00000 0.03813 0.03797 = 0.03295 -0.00368 -0.00663 -0.00439 AFIX 23 H60I 2 0.130870 0.719819 0.843827 11.00000 -1.20000 H60J 2 0.210689 0.646004 0.818213 11.00000 -1.20000 AFIX 0 O605 5 0.102926 0.858276 0.641864 11.00000 0.01929 0.01598 = 0.01948 -0.00099 -0.01242 -0.00076 C606 1 0.046910 0.651049 0.809043 11.00000 0.02836 0.03192 = 0.02658 0.00127 -0.00203 -0.00731 AFIX 23 H60K 2 0.020590 0.605173 0.833660 11.00000 -1.20000 H60L 2 -0.012009 0.703115 0.804941 11.00000 -1.20000 AFIX 0 O606 5 -0.022920 0.715181 0.699484 11.00000 0.02378 0.02591 = 0.03417 -0.00082 -0.00959 -0.00191 C607 1 0.418097 0.766049 0.605696 11.00000 0.02618 0.02471 = 0.02295 -0.00340 0.00187 -0.00039 AFIX 23 H60M 2 0.479441 0.799638 0.589103 11.00000 -1.20000 H60N 2 0.373015 0.753384 0.586412 11.00000 -1.20000 AFIX 0 C608 1 0.463357 0.669820 0.627381 11.00000 0.02417 0.02566 = 0.02754 -0.00575 -0.00081 0.00149 AFIX 23 H60O 2 0.515594 0.636478 0.607300 11.00000 -1.20000 H60P 2 0.502314 0.680860 0.648903 11.00000 -1.20000 AFIX 0 C609 1 0.419566 0.524627 0.669826 11.00000 0.03115 0.02794 = 0.03167 -0.00771 -0.00945 0.00353 AFIX 23 H60Q 2 0.473615 0.487899 0.651538 11.00000 -1.20000 H60R 2 0.457399 0.542622 0.690277 11.00000 -1.20000 AFIX 0 C610 1 0.342601 0.466179 0.690086 11.00000 0.02728 0.02317 = 0.02748 -0.00477 -0.00885 0.00081 AFIX 23 H61A 2 0.377924 0.403854 0.701922 11.00000 -1.20000 H61B 2 0.298143 0.453767 0.670539 11.00000 -1.20000 AFIX 0 C611 1 0.191098 0.459401 0.743684 11.00000 0.02824 0.02395 = 0.02982 -0.00003 -0.00965 -0.00469 AFIX 23 H61C 2 0.221218 0.392805 0.752699 11.00000 -1.20000 H61D 2 0.139571 0.457218 0.725026 11.00000 -1.20000 AFIX 0 C612 1 0.131553 0.504550 0.781496 11.00000 0.02835 0.02555 = 0.03077 0.00437 -0.00669 -0.00577 AFIX 23 H61E 2 0.079822 0.459985 0.797833 11.00000 -1.20000 H61F 2 0.185523 0.509182 0.798828 11.00000 -1.20000 AFIX 0 C613 1 0.276268 0.904335 0.611504 11.00000 0.02312 0.01479 = 0.01710 0.00180 -0.00258 -0.00067 AFIX 23 H61G 2 0.250075 0.956413 0.628079 11.00000 -1.20000 H61H 2 0.317045 0.933207 0.584968 11.00000 -1.20000 AFIX 0 C614 1 0.186655 0.865835 0.603855 11.00000 0.02030 0.01511 = 0.01504 -0.00118 -0.00603 0.00053 AFIX 23 H61I 2 0.209150 0.801475 0.595884 11.00000 -1.20000 H61J 2 0.156294 0.907813 0.580957 11.00000 -1.20000 AFIX 0 C615 1 0.010021 0.830289 0.633885 11.00000 0.01695 0.01644 = 0.01976 -0.00181 -0.01003 -0.00148 AFIX 23 H61K 2 0.027253 0.773723 0.619484 11.00000 -1.20000 H61L 2 -0.026658 0.883048 0.616280 11.00000 -1.20000 AFIX 0 C616 1 -0.063456 0.804903 0.675634 11.00000 0.02289 0.02521 = 0.03268 -0.00393 -0.01158 -0.00069 AFIX 23 H61M 2 -0.068761 0.857855 0.691739 11.00000 -1.20000 H61N 2 -0.137066 0.798811 0.670864 11.00000 -1.20000 AFIX 0 C617 1 -0.082852 0.686596 0.735130 11.00000 0.03351 0.03901 = 0.03923 -0.00540 -0.00844 -0.00448 AFIX 23 H61O 2 -0.155057 0.675443 0.730553 11.00000 -1.20000 H61P 2 -0.092942 0.737722 0.752462 11.00000 -1.20000 AFIX 0 C618 1 -0.028964 0.591573 0.758229 11.00000 0.03284 0.03592 = 0.03915 -0.00182 -0.00427 -0.00832 AFIX 23 H61Q 2 -0.082253 0.566521 0.782068 11.00000 -1.20000 H61R 2 -0.012681 0.543177 0.739458 11.00000 -1.20000 AFIX 0 CS4 3 -0.287595 0.824138 0.479997 11.00000 0.01962 0.02121 = 0.02739 -0.00100 -0.00769 -0.00354 C401 1 -0.248340 0.577272 0.466387 11.00000 0.02962 0.02239 = 0.02355 -0.00150 -0.00799 -0.00190 AFIX 23 H40A 2 -0.222566 0.594294 0.490075 11.00000 -1.20000 H40B 2 -0.214101 0.512255 0.462237 11.00000 -1.20000 AFIX 0 N401 4 -0.213967 0.645744 0.429696 11.00000 0.03393 0.02862 = 0.02481 -0.00489 -0.01129 -0.00159 O401 5 -0.423400 0.672772 0.479471 11.00000 0.03528 0.03460 = 0.03489 -0.00318 -0.00625 -0.01002 C402 1 -0.368954 0.575087 0.476339 11.00000 0.03770 0.03254 = 0.03416 -0.00147 -0.00820 -0.00450 AFIX 23 H40C 2 -0.394180 0.549300 0.454575 11.00000 -1.20000 H40D 2 -0.388079 0.532085 0.502700 11.00000 -1.20000 AFIX 0 N402 4 -0.423987 1.031864 0.465813 11.00000 0.03214 0.02741 = 0.02667 -0.00549 -0.01010 0.00012 O402 5 -0.534369 0.850029 0.500112 11.00000 0.02525 0.02861 = 0.02326 -0.00337 -0.00757 -0.00359 C403 1 -0.538379 0.684339 0.493343 11.00000 0.02536 0.02864 = 0.02329 -0.00175 -0.00372 -0.01005 AFIX 23 H40E 2 -0.554144 0.664631 0.523517 11.00000 -1.20000 H40F 2 -0.574221 0.642626 0.480382 11.00000 -1.20000 AFIX 0 O403 5 -0.085514 0.818060 0.418409 11.00000 0.03020 0.03050 = 0.02630 -0.00433 -0.00584 -0.00669 C404 1 -0.582248 0.787601 0.482330 11.00000 0.02566 0.03285 = 0.02861 -0.00207 -0.00604 -0.00536 AFIX 23 H40G 2 -0.568893 0.806050 0.452060 11.00000 -1.20000 H40H 2 -0.661469 0.794212 0.491791 11.00000 -1.20000 AFIX 0 O404 5 -0.200623 0.996240 0.432630 11.00000 0.03133 0.02856 = 0.03584 -0.00257 -0.00880 -0.00924 C405 1 -0.580936 0.945688 0.491602 11.00000 0.02289 0.03029 = 0.02097 -0.00281 -0.00604 0.00189 AFIX 23 H40I 2 -0.652170 0.953444 0.509520 11.00000 -1.20000 H40J 2 -0.592862 0.959580 0.462682 11.00000 -1.20000 AFIX 0 O405 5 -0.323344 0.778618 0.368024 11.00000 0.03046 0.02926 = 0.02961 -0.00278 -0.01287 -0.00241 C406 1 -0.507181 1.018591 0.498767 11.00000 0.02747 0.02697 = 0.02454 -0.00350 -0.00830 0.00050 AFIX 23 H40K 2 -0.550507 1.080773 0.502091 11.00000 -1.20000 H40L 2 -0.476887 0.994093 0.524268 11.00000 -1.20000 AFIX 0 O406 5 -0.429705 0.968290 0.388775 11.00000 0.03195 0.02834 = 0.02533 -0.00405 -0.00760 0.00102 C407 1 -0.097655 0.648309 0.426400 11.00000 0.03491 0.03810 = 0.03343 -0.00853 -0.01168 -0.00013 AFIX 23 H40M 2 -0.059858 0.589322 0.416385 11.00000 -1.20000 H40N 2 -0.080938 0.647783 0.454149 11.00000 -1.20000 AFIX 0 C408 1 -0.052934 0.736347 0.397493 11.00000 0.02386 0.02785 = 0.02133 -0.00508 -0.00477 -0.00330 AFIX 23 H40O 2 0.026972 0.726181 0.390943 11.00000 -1.20000 H40P 2 -0.082329 0.746812 0.371489 11.00000 -1.20000 AFIX 0 C409 1 -0.071057 0.907162 0.390194 11.00000 0.04744 0.04616 = 0.04351 -0.00403 -0.00384 -0.00718 AFIX 23 H40Q 2 -0.118740 0.913333 0.369356 11.00000 -1.20000 H40R 2 0.004753 0.905713 0.375691 11.00000 -1.20000 AFIX 0 C410 1 -0.096314 0.990577 0.411766 11.00000 0.04184 0.03978 = 0.03927 -0.00509 -0.00740 -0.00776 AFIX 23 H41A 2 -0.045697 0.986213 0.431435 11.00000 -1.20000 H41B 2 -0.085685 1.049901 0.391582 11.00000 -1.20000 AFIX 0 C411 1 -0.238016 1.084168 0.449708 11.00000 0.03548 0.02637 = 0.03089 -0.00368 -0.00872 -0.00693 AFIX 23 H41C 2 -0.251150 1.137646 0.427312 11.00000 -1.20000 H41D 2 -0.181755 1.100613 0.463547 11.00000 -1.20000 AFIX 0 C412 1 -0.343960 1.070839 0.481030 11.00000 0.03102 0.02704 = 0.02758 -0.00653 -0.00988 -0.00244 AFIX 23 H41E 2 -0.326503 1.027814 0.506093 11.00000 -1.20000 H41F 2 -0.374397 1.133922 0.488979 11.00000 -1.20000 AFIX 0 C413 1 -0.246810 0.622115 0.393608 11.00000 0.04620 0.04302 = 0.04277 -0.00779 -0.01068 -0.00396 AFIX 23 H41G 2 -0.261127 0.553766 0.399441 11.00000 -1.20000 H41H 2 -0.185093 0.628588 0.370632 11.00000 -1.20000 AFIX 0 C414 1 -0.343865 0.680508 0.379447 11.00000 0.03217 0.03148 = 0.02805 -0.00489 -0.00807 -0.00568 AFIX 23 H41I 2 -0.360674 0.656370 0.355620 11.00000 -1.20000 H41J 2 -0.407112 0.674563 0.401807 11.00000 -1.20000 AFIX 0 C415 1 -0.404202 0.838553 0.351466 11.00000 0.02200 0.02424 = 0.02208 -0.00400 -0.00780 -0.00197 AFIX 23 H41K 2 -0.474871 0.824720 0.368559 11.00000 -1.20000 H41L 2 -0.404902 0.824894 0.323569 11.00000 -1.20000 AFIX 0 C416 1 -0.391064 0.941263 0.348826 11.00000 0.02552 0.02513 = 0.01992 -0.00163 -0.00662 -0.00074 AFIX 23 H41M 2 -0.313870 0.952264 0.339975 11.00000 -1.20000 H41N 2 -0.432890 0.980502 0.328441 11.00000 -1.20000 AFIX 0 C417 1 -0.400635 1.062437 0.387576 11.00000 0.03586 0.03202 = 0.03387 -0.00180 -0.01138 -0.00444 AFIX 23 H41O 2 -0.427357 1.107437 0.364645 11.00000 -1.20000 H41P 2 -0.321055 1.062063 0.383955 11.00000 -1.20000 AFIX 0 C418 1 -0.454552 1.091885 0.429096 11.00000 0.03829 0.03236 = 0.03339 -0.00380 -0.01183 -0.00059 AFIX 23 H41Q 2 -0.438361 1.158152 0.429150 11.00000 -1.20000 H41R 2 -0.533876 1.093623 0.431038 11.00000 -1.20000 AFIX 0 HKLF 4 REM /home/user/shelx/tmp/exp_1479_int1_a.res in P1 REM wR2 = 0.0965, GooF = S = 1.075, Restrained GooF = 1.084 for all data REM R1 = 0.0479 for 40399 Fo > 4sig(Fo) and 0.0507 for all 42347 data REM 2594 parameters refined using 1734 restraints END WGHT 0.0208 17.5280 REM Highest difference peak 1.115, deepest hole -2.212, 1-sigma level 0.109 Q1 1 0.4185 0.2067 0.8395 11.00000 0.05 1.12 Q2 1 0.1993 0.2414 0.6188 11.00000 0.05 1.09 Q3 1 0.2160 0.3357 0.6184 11.00000 0.05 1.07 Q4 1 0.5382 0.1064 0.0601 11.00000 0.05 0.93 Q5 1 0.2394 0.6625 0.6975 11.00000 0.05 0.93 Q6 1 -0.0908 0.5797 0.3795 11.00000 0.05 0.87 Q7 1 0.8379 0.8475 0.2843 11.00000 0.05 0.84 Q8 1 -0.0132 0.7930 0.4866 11.00000 0.05 0.83 Q9 1 0.5763 0.7534 -0.0396 11.00000 0.05 0.82 Q10 1 1.3376 0.4355 0.1210 11.00000 0.05 0.81 Q11 1 0.2602 0.2842 0.6315 11.00000 0.05 0.80 Q12 1 1.3884 0.4235 0.1411 11.00000 0.05 0.79 Q13 1 1.3784 0.3682 0.1372 11.00000 0.05 0.75 Q14 1 0.5538 0.7029 -0.0214 11.00000 0.05 0.72 Q15 1 0.1164 0.7303 0.7017 11.00000 0.05 0.72 Q16 1 -0.6380 1.0612 0.5377 11.00000 0.05 0.70 Q17 1 0.3054 0.7006 0.6997 11.00000 0.05 0.69 Q18 1 0.7552 0.9019 0.2850 11.00000 0.05 0.68 Q19 1 -0.2409 0.8797 0.4769 11.00000 0.05 0.67 Q20 1 0.2619 0.7692 0.6966 11.00000 0.05 0.66 Q21 1 0.0764 0.3131 0.6291 11.00000 0.05 0.65 Q22 1 0.1341 0.2398 0.6265 11.00000 0.05 0.65 Q23 1 0.1599 0.7730 0.6808 11.00000 0.05 0.64 Q24 1 0.1723 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-0.2320 -0.4348 16 4 2 0.6199 0.7937 16 4 3 1.0692 2.4741 16 4 4 1.2905 -1.1693 16 4 5 -0.6105 0.4610 16 4 6 -3.5678 -3.9380 16 4 7 -0.0534 -0.4721 16 4 8 0.7021 1.1208 16 4 9 1.1790 3.0427 16 4 10 -3.2779 -0.0218 16 4 11 -0.0123 -0.9503 16 4 12 0.8901 0.9994 16 4 13 1.8400 -0.7129 16 4 14 -0.4478 4.2075 16 4 15 -4.9828 0.1946 16 4 16 6.7044 -3.8013 16 4 17 5.5909 2.4462 16 4 18 -3.9202 -1.7232 16 4 19 -2.1863 -3.7209 16 4 20 -1.0259 1.7783 16 4 21 -2.3690 0.3904 16 4 22 1.4756 0.2303 16 4 23 2.0256 1.9970 16 4 24 0.9806 0.6660 16 4 25 0.0980 -1.4565 16 4 26 -1.6145 -1.7318 16 4 27 -0.1762 -0.5259 16 4 28 -0.7600 2.0349 16 5 0 2.5651 -0.3167 16 5 1 -0.2204 0.7023 16 5 2 0.5720 -0.9036 16 5 3 -0.8863 1.2131 16 5 4 -0.2365 1.5665 16 5 5 -1.9696 0.8528 16 5 6 1.6494 -1.6954 16 5 7 3.2801 1.4091 16 5 8 3.7034 -0.2054 16 5 9 -0.2570 -2.0453 16 5 10 -4.0984 -4.7369 16 5 11 -2.9302 0.8783 16 5 12 0.7854 2.6098 16 5 13 4.1708 2.6590 16 5 14 -2.6166 -2.2867 16 5 15 -1.8942 -5.3025 16 5 16 0.0339 2.4197 16 5 17 -0.3168 4.8876 16 5 18 0.5221 0.8077 16 5 19 2.1310 -2.4070 16 5 20 -0.1113 -1.2798 16 5 21 -1.2044 -0.9582 16 5 22 -0.8798 0.0380 16 5 23 0.3231 0.3502 16 5 24 -0.7429 3.1300 16 5 25 -1.4607 0.4641 16 5 26 3.2734 -1.6795 16 5 27 1.7619 0.0889 16 5 28 -1.8499 -1.6549 16 6 0 -0.3678 1.9421 16 6 1 -0.0277 -0.6082 16 6 2 1.1919 1.8347 16 6 3 -0.4433 -1.0141 16 6 4 0.7726 -0.7398 16 6 5 -2.6937 -2.2542 16 6 6 -0.6316 -0.5234 16 6 7 -0.7301 2.6368 16 6 8 2.2137 3.1067 16 6 9 -0.8235 -0.8097 16 6 10 0.2745 -3.3980 16 6 11 -1.9613 1.7459 16 6 12 0.3203 3.1879 16 6 13 2.0032 2.2460 16 6 14 2.8278 -2.4639 16 6 15 0.4779 -4.1444 16 6 16 -0.7619 -1.2583 16 6 17 -4.3940 3.2158 16 6 18 -1.3842 0.6901 16 6 19 3.7125 1.8151 16 6 20 2.3382 0.5552 16 6 21 0.5840 -1.4408 16 6 22 -0.5377 -3.9420 16 6 23 0.8868 -0.1009 16 6 24 -4.2004 1.9172 16 6 25 -0.9075 -1.6110 16 6 26 2.0062 1.1795 16 6 27 -0.2094 1.5577 16 6 28 -0.2297 0.1612 16 7 0 -1.5821 0.7496 16 7 1 1.3865 2.3101 16 7 2 -0.4299 1.4196 16 7 3 2.2925 -1.5290 16 7 4 0.9488 0.5354 16 7 5 0.9692 -2.5854 16 7 6 -0.2877 -0.8999 16 7 7 -0.3430 -1.0871 16 7 8 -1.2097 2.2596 16 7 9 -0.1661 -2.7173 16 7 10 0.6980 0.6869 16 7 11 -3.2004 -0.0205 16 7 12 -0.0073 1.5851 16 7 13 1.8248 1.8610 16 7 14 1.4763 -0.8580 16 7 15 2.1507 -3.3953 16 7 16 -1.8040 0.5680 16 7 17 -3.6852 -1.6576 16 7 18 0.1647 0.1148 16 7 19 -0.1496 1.7617 16 7 20 -0.4701 2.9524 16 7 21 -1.6691 0.4449 16 7 22 4.1201 -1.9225 16 7 23 1.4861 2.5437 16 7 24 -1.7587 -2.1141 16 7 25 1.0766 -1.3489 16 7 26 0.1581 0.1611 16 7 27 -1.0519 0.3358 16 8 0 -2.0691 0.2210 16 8 1 -1.6435 3.0405 16 8 2 -0.0013 0.3307 16 8 3 2.2634 0.2596 16 8 4 0.1287 -0.8672 16 8 5 0.1577 0.5682 16 8 6 -1.4546 -0.6684 16 8 7 1.3914 1.2753 16 8 8 -0.9855 -0.4660 16 8 9 2.4387 -0.5407 16 8 10 -2.8975 0.6077 16 8 11 -1.0394 -0.6074 16 8 12 0.4417 2.1759 16 8 13 1.9130 1.5687 16 8 14 1.8655 -1.4940 16 8 15 0.8219 -1.0022 16 8 16 -2.4671 -1.0387 16 8 17 -0.4417 0.4094 16 8 18 1.5087 0.7850 16 8 19 2.4394 1.2529 16 8 20 -2.2054 -1.4970 16 8 21 -1.0041 -5.1098 16 8 22 -0.0109 1.9729 16 8 23 -2.7224 2.6690 16 8 24 1.7146 1.3947 16 8 25 1.2034 -0.2212 16 8 26 0.5613 -0.8242 16 9 0 0.2789 0.0659 16 9 1 -1.1902 -0.4697 16 9 2 0.5200 -1.0782 16 9 3 0.3075 0.1502 16 9 4 1.1084 0.6723 16 9 5 -0.7960 0.0848 16 9 6 0.9356 -1.9730 16 9 7 -1.1154 0.4898 16 9 8 0.5507 -1.3575 16 9 9 0.0586 1.7539 16 9 10 -1.4139 -1.2810 16 9 11 -0.5992 -0.1783 16 9 12 0.5350 -0.1151 16 9 13 -0.0357 0.9833 16 9 14 -0.4790 -0.6653 16 9 15 -0.4680 0.6095 16 9 16 -0.0243 0.7628 16 9 17 0.7382 -0.5116 16 9 18 1.2210 0.6267 16 9 19 -2.2856 0.9799 16 9 20 -0.1761 -1.6406 16 9 21 2.4997 0.0771 16 9 22 -0.2065 0.2419 16 9 23 0.1935 -0.3696 16 9 24 -1.1907 0.3891 16 10 0 -2.0672 1.2077 16 10 1 0.3576 0.1366 16 10 2 1.1700 0.1133 16 10 3 0.7187 -0.3696 16 10 4 -0.7756 0.7157 16 10 5 -1.0525 -0.9449 16 10 6 -0.0022 0.9000 16 10 7 -0.7586 0.4903 16 10 8 2.0132 1.4462 16 10 9 0.5900 0.2571 16 10 10 0.0308 -0.9935 16 10 11 -0.9346 -1.4040 16 10 12 1.0328 1.1201 16 10 13 0.1550 0.3651 16 10 14 0.8855 -0.9870 16 10 15 -0.6883 -0.7146 16 10 16 -0.8198 -0.1832 16 10 17 0.2247 0.8479 16 10 18 -0.7864 0.9399 16 10 19 0.1697 -1.0776 16 10 20 0.9299 -0.4453 16 10 21 0.0045 0.0163 16 11 6 0.3650 -0.2958 16 11 7 -0.0734 -0.8004 16 11 8 -0.3428 -0.1753 16 11 9 -0.3730 0.0732 16 11 10 -1.4784 0.0027 16 11 11 0.1643 -0.5375 16 11 12 0.2610 1.0410 16 11 13 0.0089 0.2938 16 11 14 -0.2782 0.3762 16 11 15 0.3953 0.3603 16 11 16 0.6970 0.2452 17 -3 0 1.0038 1.3199 17 -3 1 0.8061 0.4991 17 -3 2 1.4039 -1.8769 17 -3 3 -0.0484 -0.7342 17 -3 4 -0.3947 0.9947 17 -3 5 -2.5552 -1.4909 17 -3 6 2.4142 -2.4024 17 -3 7 -1.7798 2.6520 17 -3 8 -1.2975 0.0452 17 -3 9 0.8276 1.5757 17 -3 10 1.1826 0.0863 17 -3 11 -0.3074 -1.2071 17 -3 12 0.7621 -0.7474 17 -3 13 -1.7783 0.7713 17 -2 0 -0.8083 0.1712 17 -2 1 -2.0817 -0.5049 17 -2 2 0.0500 1.1033 17 -2 3 0.7262 2.7018 17 -2 4 -0.3775 1.8360 17 -2 5 2.6515 -3.5071 17 -2 6 2.6119 -0.2798 17 -2 7 -1.9536 -1.7235 17 -2 8 -2.3451 0.6536 17 -2 9 -1.6688 0.7558 17 -2 10 0.9636 2.0408 17 -2 11 2.5187 -0.4099 17 -2 12 1.0183 0.4237 17 -2 13 -0.8100 -2.6802 17 -2 14 -0.2445 -0.1288 17 -2 15 -0.7870 -0.9723 17 -2 16 -0.0559 1.4971 17 -1 0 1.6970 -0.5563 17 -1 1 0.9455 -3.1649 17 -1 2 -1.9741 -1.4342 17 -1 3 -3.0242 0.6555 17 -1 4 -1.5255 1.4405 17 -1 5 1.9322 1.6329 17 -1 6 1.6518 0.3575 17 -1 7 1.8923 0.0345 17 -1 8 -1.5769 -1.1650 17 -1 9 -1.0975 -2.1464 17 -1 10 -0.6147 -0.3232 17 -1 11 -0.0019 2.5984 17 -1 12 -1.0502 0.8481 17 -1 13 1.4075 0.3423 17 -1 14 0.5885 -0.9485 17 -1 15 2.7366 -0.2962 17 -1 16 -1.4330 0.1680 17 -1 17 -1.8188 -2.0669 17 -1 18 -1.2720 -0.0002 17 -1 19 -0.6013 1.9323 17 0 0 1.1609 0.1356 17 0 1 1.0681 0.9919 17 0 2 -1.2557 -2.7027 17 0 3 0.3129 -1.7500 17 0 4 -2.6815 1.4362 17 0 5 -1.5533 1.5993 17 0 6 2.8541 2.4266 17 0 7 2.8014 1.5891 17 0 8 -0.0937 -3.4831 17 0 9 -0.2025 -3.5294 17 0 10 -1.4339 1.0272 17 0 11 -1.0000 0.7525 17 0 12 0.2183 0.4466 17 0 13 -2.2534 -0.7992 17 0 14 0.7134 0.6367 17 0 15 1.7137 5.0712 17 0 16 1.5882 0.6829 17 0 17 1.9787 -4.4735 17 0 18 -0.0514 -4.9111 17 0 19 -2.6026 -0.3504 17 0 20 -3.2737 2.6596 17 1 0 1.1667 1.0322 17 1 1 -2.8784 -0.4134 17 1 2 1.6903 -2.2646 17 1 3 1.1330 1.6680 17 1 4 -1.2855 -2.4322 17 1 5 -1.1668 -0.6066 17 1 6 -2.0038 2.4663 17 1 7 -0.1798 3.3013 17 1 8 3.2317 -0.4403 17 1 9 2.1148 -0.6663 17 1 10 -0.9656 -3.4872 17 1 11 0.8675 0.6459 17 1 12 -2.0982 0.3711 17 1 13 -0.0921 -2.9675 17 1 14 -0.4474 0.0464 17 1 15 -2.9220 4.3574 17 1 16 -1.8568 2.5974 17 1 17 3.5586 -1.1362 17 1 18 5.1695 -1.7050 17 1 19 0.2481 -0.1277 17 1 20 -3.0126 -1.4459 17 1 21 -1.2741 -0.8713 17 2 0 -1.6881 0.1696 17 2 1 -0.2577 -2.3941 17 2 2 0.6820 1.4286 17 2 3 -1.0022 -0.8658 17 2 4 2.5204 -0.0477 17 2 5 -2.1406 0.3881 17 2 6 -1.6126 -0.7130 17 2 7 -0.7758 1.4480 17 2 8 1.5697 3.0226 17 2 9 0.7352 -1.3071 17 2 10 4.2304 -2.8040 17 2 11 -2.3970 0.2630 17 2 12 -3.0027 -1.0501 17 2 13 -0.1635 0.6921 17 2 14 2.1619 2.7560 17 2 15 -1.3576 1.1176 17 2 16 0.1933 -2.6952 17 2 17 1.2388 -2.1191 17 2 18 1.8217 1.0796 17 2 19 -1.5666 2.1021 17 2 20 -1.5106 -0.8519 17 2 21 -0.0725 -1.2883 17 2 22 0.4762 0.8216 17 3 0 0.5791 -0.6009 17 3 1 0.9256 -0.2626 17 3 2 -1.5317 -0.8908 17 3 3 2.2643 -0.4717 17 3 4 0.4327 3.2759 17 3 5 -0.3904 -2.2659 17 3 6 -0.2584 -1.7801 17 3 7 -2.1215 -0.1134 17 3 8 -2.1356 2.2016 17 3 9 3.2892 0.7925 17 3 10 3.5226 1.9347 17 3 11 0.3071 -3.0715 17 3 12 -1.4338 -3.6210 17 3 13 -1.9061 -1.2462 17 3 14 -4.1388 2.8405 17 3 15 -0.2945 2.0723 17 3 16 1.3588 2.2395 17 3 17 3.9153 -2.5174 17 3 18 2.1877 1.3955 17 3 19 -2.9210 -0.2030 17 3 20 -1.6705 -2.4744 17 3 21 0.6365 -0.5126 17 3 22 -0.7778 2.0942 17 3 23 0.2064 0.3983 17 4 0 -1.3177 -0.5995 17 4 1 -0.7982 0.0603 17 4 2 0.6308 -0.4045 17 4 3 1.2876 2.0426 17 4 4 -1.2209 0.3153 17 4 5 0.6383 -0.3787 17 4 6 -1.2981 -0.9445 17 4 7 -0.5976 -1.0508 17 4 8 0.2673 0.5879 17 4 9 1.0004 2.3499 17 4 10 -0.3313 0.9215 17 4 11 0.3122 -0.4153 17 4 12 1.3098 -0.9607 17 4 13 -0.6742 -0.0771 17 4 14 -0.0436 -1.4059 17 4 15 0.0118 3.0014 17 4 16 -0.2385 -2.8394 17 4 17 3.9087 -0.2522 17 4 18 -2.9707 1.6715 17 4 19 -1.9823 -1.1039 17 4 20 1.2681 -0.8258 17 4 21 0.3549 0.6669 17 4 22 -0.7712 -0.3512 17 5 0 0.4793 -1.0375 17 5 1 0.6113 -0.3922 17 5 2 -0.0121 0.3436 17 5 3 -1.0512 1.0883 17 5 4 0.5795 0.7978 17 5 5 0.0501 0.7750 17 5 6 0.4673 -2.3336 17 5 7 1.9636 -0.9154 17 5 8 0.8197 -0.1666 17 5 9 -0.8601 -0.8729 17 5 10 -3.4671 -0.4417 17 5 11 -1.2136 0.3122 17 5 12 1.3443 2.4514 17 5 13 1.0241 -1.9511 17 5 14 0.0363 0.2663 17 5 15 -4.2548 0.1329 17 5 16 3.0939 1.1357 17 5 17 1.3848 3.3420 17 5 18 -0.1730 -2.4191 17 5 19 0.1035 -2.1661 17 5 20 -0.6227 0.2727 17 5 21 -1.0640 0.7523 17 5 22 0.8432 0.3943 17 6 0 0.3979 -0.8528 17 6 1 -0.3908 0.5531 17 6 2 -0.7765 0.5165 17 6 3 -0.1816 0.0829 17 6 4 -0.0335 0.5384 17 6 5 -0.8722 -0.6468 17 6 6 0.1358 -0.3842 17 6 7 0.4678 1.6557 17 6 8 2.1230 1.0540 17 6 9 0.2830 0.1990 17 6 10 -2.2542 -3.3049 17 6 11 -0.1114 1.1706 17 6 12 -0.1211 2.3497 17 6 13 3.7692 0.3353 17 6 14 0.1117 -1.7327 17 6 15 -0.3606 -3.9719 17 6 16 -1.5575 1.4278 17 6 17 -2.7027 1.6891 17 6 18 0.8310 0.7663 17 6 19 2.3791 0.0162 17 6 20 0.6580 -0.3736 17 6 21 -0.5728 -1.4652 17 7 1 -0.2103 0.2889 17 7 2 -0.3507 -0.1230 17 7 3 -0.0660 0.2033 17 7 4 1.0842 0.3546 17 7 5 0.7885 -1.0063 17 7 6 -0.2930 -1.6749 17 7 7 -0.6371 -0.2506 17 7 8 0.1743 1.9016 17 7 9 -1.4465 -1.0881 17 7 10 0.3024 -1.6858 17 7 11 -2.5042 1.6747 17 7 12 0.4549 1.1771 17 7 13 1.7696 2.2611 17 7 14 1.0063 -1.6654 17 7 15 1.1672 -1.6808 17 7 16 -1.6763 0.0425 17 7 17 -2.1520 -0.3993 17 7 18 -0.0375 0.4755 17 7 19 0.6362 1.7198 17 7 20 0.1188 0.9055 17 8 4 0.0700 0.9841 17 8 5 0.7958 0.1249 17 8 6 0.9357 -0.4760 17 8 7 0.4361 -0.4012 17 8 8 -0.7250 -0.1480 17 8 9 -0.0174 -1.1149 17 8 10 -1.2226 1.0768 17 8 11 -0.7923 -0.2013 17 8 12 1.8067 1.5934 17 8 13 0.7057 0.1654 17 8 14 0.9101 -1.4524 17 8 15 -0.0798 -0.4258 17 8 16 -1.3107 -0.3165 17 8 17 0.1907 -0.1393 0 0 0 0.0 0.0 ; _shelx_fab_checksum 12374 loop_ _space_group_symop_operation_xyz 'x, y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group V8 V 0.33736(9) 0.22245(8) 0.82752(3) 0.0155(2) Uani 1 1 d . U . . . C801 C 0.2863(7) 0.3967(6) 0.8694(3) 0.0152(16) Uani 1 1 d . U . . . N801 N 0.2835(6) 0.3017(5) 0.8719(2) 0.0163(14) Uani 1 1 d . U . . . O801 O 0.2435(5) 0.2377(4) 0.80004(17) 0.0351(13) Uani 1 1 d . U . . . C802 C 0.2117(8) 0.4360(7) 0.9008(3) 0.0217(19) Uani 1 1 d . U . . . N802 N 0.1800(7) 0.1825(6) 0.9216(3) 0.0261(18) Uani 1 1 d . U . . . C803 C 0.1821(8) 0.5284(8) 0.9124(3) 0.030(2) Uani 1 1 d . U . . . H803 H 0.214268 0.582820 0.896474 0.036 Uiso 1 1 calc R U . . . N803 N 0.3056(6) 0.1052(5) 0.8701(2) 0.0173(15) Uani 1 1 d . U . . . C804 C 0.1075(9) 0.5381(9) 0.9464(4) 0.039(3) Uani 1 1 d . U . . . H804 H 0.085130 0.600132 0.953660 0.047 Uiso 1 1 calc R U . . . N804 N 0.3934(6) -0.0231(5) 0.8347(2) 0.0190(15) Uani 1 1 d . U . . . C805 C 0.0621(9) 0.4567(8) 0.9716(3) 0.033(2) Uani 1 1 d . U . . . H805 H 0.011322 0.465775 0.995696 0.039 Uiso 1 1 calc R U . . . N805 N 0.4598(6) 0.1305(5) 0.7994(2) 0.0181(15) Uani 1 1 d . U . . . C806 C 0.0888(8) 0.3673(7) 0.9625(3) 0.028(2) Uani 1 1 d . U . . . H806 H 0.057253 0.314058 0.979764 0.033 Uiso 1 1 calc R U . . . N806 N 0.5645(6) 0.2495(5) 0.7504(2) 0.0142(14) Uani 1 1 d . U . . . C807 C 0.1661(7) 0.3539(6) 0.9260(3) 0.0190(17) Uani 1 1 d . U . . . N807 N 0.4374(6) 0.3266(5) 0.8020(2) 0.0165(15) Uani 1 1 d . U . . . C808 C 0.2114(8) 0.2731(7) 0.9074(3) 0.0226(19) Uani 1 1 d . U . . . N808 N 0.3464(6) 0.4595(5) 0.8382(2) 0.0136(14) Uani 1 1 d . U . . . C809 C 0.2227(8) 0.1093(8) 0.9053(3) 0.028(2) Uani 1 1 d . U . . . C810 C 0.1921(8) 0.0110(7) 0.9204(3) 0.026(2) Uani 1 1 d . U . . . C811 C 0.1104(9) -0.0221(8) 0.9522(3) 0.036(2) Uani 1 1 d . U . . . H811 H 0.065487 0.020338 0.968599 0.043 Uiso 1 1 calc R U . . . C812 C 0.0978(8) -0.1201(7) 0.9587(3) 0.030(2) Uani 1 1 d . U . . . H812 H 0.044968 -0.145621 0.980588 0.036 Uiso 1 1 calc R U . . . C813 C 0.1616(8) -0.1804(7) 0.9336(3) 0.026(2) Uani 1 1 d . U . . . H813 H 0.147462 -0.245697 0.937226 0.031 Uiso 1 1 calc R U . . . C814 C 0.2489(7) -0.1471(7) 0.9019(3) 0.0197(18) Uani 1 1 d . U . . . H814 H 0.297351 -0.189708 0.886635 0.024 Uiso 1 1 calc R U . . . C815 C 0.2573(7) -0.0518(6) 0.8954(3) 0.0181(17) Uani 1 1 d . U . . . C816 C 0.3253(7) 0.0125(6) 0.8637(2) 0.0145(16) Uani 1 1 d . U . . . C817 C 0.4604(7) 0.0276(6) 0.8056(3) 0.0153(16) Uani 1 1 d . U . . . C818 C 0.5339(7) -0.0042(6) 0.7725(3) 0.0146(16) Uani 1 1 d . U . . . C819 C 0.5683(7) -0.0965(6) 0.7621(2) 0.0129(15) Uani 1 1 d . U . . . H819 H 0.537488 -0.151052 0.778476 0.016 Uiso 1 1 calc R U . . . C820 C 0.6464(7) -0.1077(6) 0.7283(3) 0.0161(16) Uani 1 1 d . U . . . H820 H 0.668894 -0.169949 0.721263 0.019 Uiso 1 1 calc R U . . . C821 C 0.6937(7) -0.0265(7) 0.7038(3) 0.0222(18) Uani 1 1 d . U . . . H821 H 0.748247 -0.034941 0.680673 0.027 Uiso 1 1 calc R U . . . C822 C 0.6605(7) 0.0653(6) 0.7134(3) 0.0175(17) Uani 1 1 d . U . . . H822 H 0.689865 0.119814 0.696372 0.021 Uiso 1 1 calc R U . . . C823 C 0.5842(7) 0.0758(6) 0.7480(3) 0.0170(17) Uani 1 1 d . U . . . C824 C 0.5367(7) 0.1569(6) 0.7654(3) 0.0145(16) Uani 1 1 d . U . . . C825 C 0.5196(7) 0.3226(6) 0.7689(2) 0.0124(15) Uani 1 1 d . U . . . C826 C 0.5562(7) 0.4190(6) 0.7545(3) 0.0163(17) Uani 1 1 d . U . . . C827 C 0.6371(7) 0.4529(6) 0.7238(3) 0.0149(16) Uani 1 1 d . U . . . H827 H 0.681883 0.410957 0.707077 0.018 Uiso 1 1 calc R U . . . C828 C 0.6516(7) 0.5498(7) 0.7180(3) 0.0204(18) Uani 1 1 d . U . . . H828 H 0.711000 0.573501 0.698680 0.024 Uiso 1 1 calc R U . . . C829 C 0.5792(8) 0.6137(7) 0.7403(3) 0.025(2) Uani 1 1 d . U . . . H829 H 0.583172 0.681026 0.733284 0.030 Uiso 1 1 calc R U . . . C830 C 0.5046(8) 0.5788(7) 0.7717(3) 0.026(2) Uani 1 1 d . U . . . H830 H 0.461899 0.620353 0.789036 0.032 Uiso 1 1 calc R U . . . C831 C 0.4898(7) 0.4788(6) 0.7788(3) 0.0177(17) Uani 1 1 d . U . . . C832 C 0.4141(7) 0.4251(6) 0.8095(3) 0.0167(17) Uani 1 1 d . U . . . V5 V 0.07898(10) 0.76789(10) 0.50571(4) 0.0095(3) Uani 1 1 d . U . . . C501 C 0.2322(7) 0.7146(6) 0.4295(2) 0.0123(15) Uani 1 1 d . U . . . N501 N 0.1489(6) 0.6886(5) 0.4608(2) 0.0128(13) Uani 1 1 d . U . . . O501 O 0.1597(5) 0.7495(4) 0.53788(18) 0.0167(12) Uani 1 1 d . U . . . C502 C 0.2863(7) 0.6317(6) 0.4139(2) 0.0142(16) Uani 1 1 d . U . . . N502 N 0.0816(6) 0.5327(5) 0.4933(2) 0.0113(13) Uani 1 1 d . U . . . C503 C 0.3787(7) 0.6219(6) 0.3831(2) 0.0157(16) Uani 1 1 d . U . . . H503 H 0.413749 0.675921 0.368324 0.019 Uiso 1 1 calc R U . . . N503 N -0.0241(5) 0.6653(5) 0.5248(2) 0.0097(13) Uani 1 1 d . U . . . C504 C 0.4141(8) 0.5316(7) 0.3759(3) 0.0224(19) Uani 1 1 d . U . . . H504 H 0.476561 0.521676 0.355783 0.027 Uiso 1 1 calc R U . . . N504 N -0.1720(6) 0.7471(5) 0.5661(2) 0.0138(14) Uani 1 1 d . U . . . C505 C 0.3580(8) 0.4474(8) 0.3985(3) 0.027(2) Uani 1 1 d . U . . . H505 H 0.383185 0.384945 0.392123 0.033 Uiso 1 1 calc R U . . . N505 N -0.0497(5) 0.8617(5) 0.52682(19) 0.0078(12) Uani 1 1 d . U . . . C506 C 0.2729(8) 0.4594(7) 0.4275(3) 0.0215(19) Uani 1 1 d . U . . . H506 H 0.237613 0.405430 0.442140 0.026 Uiso 1 1 calc R U . . . N506 N 0.0265(6) 1.0140(5) 0.4976(2) 0.0178(15) Uani 1 1 d . U . . . C507 C 0.2343(7) 0.5529(6) 0.4366(2) 0.0144(16) Uani 1 1 d . U . . . N507 N 0.1291(5) 0.8831(5) 0.4646(2) 0.0114(13) Uani 1 1 d . U . . . C508 C 0.1483(7) 0.5867(6) 0.4662(3) 0.0169(17) Uani 1 1 d . U . . . N508 N 0.2583(6) 0.8057(5) 0.4139(2) 0.0133(13) Uani 1 1 d . U . . . C509 C 0.0040(6) 0.5700(6) 0.5185(2) 0.0121(15) Uani 1 1 d . U . . . C510 C -0.0778(7) 0.5072(6) 0.5462(3) 0.0136(16) Uani 1 1 d . U . . . C511 C -0.0869(7) 0.4129(6) 0.5522(3) 0.0191(18) Uani 1 1 d . U . . . H511 H -0.035477 0.370803 0.537615 0.023 Uiso 1 1 calc R U . . . C512 C -0.1753(8) 0.3776(7) 0.5809(3) 0.023(2) Uani 1 1 d . U . . . H512 H -0.182606 0.310666 0.586396 0.027 Uiso 1 1 calc R U . . . C513 C -0.2531(8) 0.4414(7) 0.6015(3) 0.025(2) Uani 1 1 d . U . . . H513 H -0.310419 0.416232 0.621398 0.030 Uiso 1 1 calc R U . . . C514 C -0.2475(7) 0.5399(6) 0.5932(3) 0.0173(17) Uani 1 1 d . U . . . H514 H -0.302531 0.582923 0.605565 0.021 Uiso 1 1 calc R U . . . C515 C -0.1575(7) 0.5731(6) 0.5660(2) 0.0133(16) Uani 1 1 d . U . . . C516 C -0.1218(7) 0.6720(6) 0.5526(2) 0.0121(15) Uani 1 1 d . U . . . C517 C -0.1395(6) 0.8357(6) 0.5540(2) 0.0112(15) Uani 1 1 d . U . . . C518 C -0.1984(6) 0.9193(6) 0.5668(2) 0.0099(15) Uani 1 1 d . U . . . C519 C -0.2986(7) 0.9375(7) 0.5935(3) 0.0188(18) Uani 1 1 d . U . . . H519 H -0.340633 0.886133 0.606130 0.023 Uiso 1 1 calc R U . . . C520 C -0.3334(7) 1.0276(6) 0.6007(3) 0.0186(17) Uani 1 1 d . U . . . H520 H -0.397249 1.038691 0.619963 0.022 Uiso 1 1 calc R U . . . C521 C -0.2752(8) 1.1065(7) 0.5796(3) 0.0219(19) Uani 1 1 d . U . . . H521 H -0.304575 1.170045 0.583251 0.026 Uiso 1 1 calc R U . . . C522 C -0.1779(7) 1.0927(6) 0.5543(3) 0.0133(16) Uani 1 1 d . U . . . H522 H -0.137291 1.144857 0.541451 0.016 Uiso 1 1 calc R U . . . C523 C -0.1406(7) 0.9974(6) 0.5481(2) 0.0120(15) Uani 1 1 d . U . . . C524 C -0.0467(7) 0.9584(6) 0.5234(2) 0.0120(15) Uani 1 1 d . U . . . C525 C 0.1011(6) 0.9788(6) 0.4708(2) 0.0118(15) Uani 1 1 d . U . . . C526 C 0.1711(7) 1.0385(6) 0.4383(3) 0.0167(17) Uani 1 1 d . U . . . C527 C 0.1766(8) 1.1374(7) 0.4310(3) 0.0229(19) Uani 1 1 d . U . . . H527 H 0.134887 1.177691 0.449160 0.027 Uiso 1 1 calc R U . . . C528 C 0.2441(8) 1.1742(8) 0.3967(3) 0.027(2) Uani 1 1 d . U . . . H528 H 0.245792 1.241823 0.389726 0.032 Uiso 1 1 calc R U . . . C529 C 0.3108(8) 1.1141(7) 0.3717(3) 0.0227(19) Uani 1 1 d . U . . . H529 H 0.359164 1.141437 0.348648 0.027 Uiso 1 1 calc R U . . . C530 C 0.3081(7) 1.0132(7) 0.3800(3) 0.0185(17) Uani 1 1 d . U . . . H530 H 0.353260 0.971620 0.363275 0.022 Uiso 1 1 calc R U . . . C531 C 0.2375(7) 0.9800(6) 0.4131(3) 0.0159(16) Uani 1 1 d . U . . . C532 C 0.2102(7) 0.8795(6) 0.4308(2) 0.0117(15) Uani 1 1 d . U . . . V2 V 0.67264(13) 0.66626(12) 0.16489(5) 0.0226(3) Uani 1 1 d . U . . . C201 C 0.5419(8) 0.5526(7) 0.2401(3) 0.025(2) Uani 1 1 d . U . . . N201 N 0.6206(6) 0.5517(6) 0.2040(2) 0.0213(16) Uani 1 1 d . U . . . O201 O 0.5907(5) 0.6861(5) 0.13108(19) 0.0236(14) Uani 1 1 d . U . . . C202 C 0.5147(7) 0.4567(7) 0.2556(3) 0.0204(18) Uani 1 1 d . U . . . N202 N 0.7211(6) 0.4186(6) 0.1725(2) 0.0213(16) Uani 1 1 d . U . . . C203 C 0.4388(9) 0.4183(8) 0.2897(3) 0.029(2) Uani 1 1 d . U . . . H203 H 0.394875 0.459824 0.306856 0.035 Uiso 1 1 calc R U . . . N203 N 0.7953(6) 0.5757(6) 0.1425(2) 0.0231(16) Uani 1 1 d . U . . . C204 C 0.4292(9) 0.3227(8) 0.2978(3) 0.034(2) Uani 1 1 d . U . . . H204 H 0.376777 0.298068 0.320068 0.041 Uiso 1 1 calc R U . . . N204 N 0.9278(6) 0.6889(6) 0.1028(2) 0.0205(16) Uani 1 1 d . U . . . C205 C 0.4967(9) 0.2585(8) 0.2734(3) 0.033(2) Uani 1 1 d . U . . . H205 H 0.489418 0.191585 0.279602 0.040 Uiso 1 1 calc R U . . . N205 N 0.7747(6) 0.7712(6) 0.1452(2) 0.0230(17) Uani 1 1 d . U . . . C206 C 0.5743(9) 0.2945(8) 0.2401(3) 0.028(2) Uani 1 1 d . U . . . H206 H 0.623268 0.252187 0.224788 0.034 Uiso 1 1 calc R U . . . N206 N 0.6703(6) 0.9027(6) 0.1761(2) 0.0219(16) Uani 1 1 d . U . . . C207 C 0.5773(8) 0.3938(7) 0.2302(3) 0.0241(19) Uani 1 1 d . U . . . N207 N 0.6016(6) 0.7474(5) 0.2078(2) 0.0185(15) Uani 1 1 d . U . . . C208 C 0.6414(8) 0.4568(7) 0.1985(3) 0.0244(19) Uani 1 1 d . U . . . N208 N 0.4951(7) 0.6275(6) 0.2561(2) 0.0250(17) Uani 1 1 d . U . . . C209 C 0.7949(8) 0.4746(7) 0.1472(3) 0.0231(19) Uani 1 1 d . U . . . C210 C 0.8870(8) 0.4344(7) 0.1237(3) 0.025(2) Uani 1 1 d . U . . . C211 C 0.9273(9) 0.3410(8) 0.1166(3) 0.035(2) Uani 1 1 d . U . . . H211 H 0.887195 0.288601 0.129533 0.042 Uiso 1 1 calc R U . . . C212 C 1.0235(10) 0.3246(9) 0.0912(4) 0.039(3) Uani 1 1 d . U . . . H212 H 1.047044 0.261748 0.085143 0.046 Uiso 1 1 calc R U . . . C213 C 1.0883(11) 0.4008(9) 0.0740(4) 0.047(3) Uani 1 1 d . U . . . H213 H 1.159375 0.386727 0.059697 0.056 Uiso 1 1 calc R U . . . C214 C 1.0495(9) 0.4968(8) 0.0776(3) 0.034(2) Uani 1 1 d . U . . . H214 H 1.089231 0.548423 0.063245 0.041 Uiso 1 1 calc R U . . . C215 C 0.9519(8) 0.5131(7) 0.1027(3) 0.026(2) Uani 1 1 d . U . . . C216 C 0.8927(8) 0.5974(7) 0.1160(3) 0.024(2) Uani 1 1 d . U . . . C217 C 0.8704(8) 0.7644(7) 0.1168(3) 0.0217(19) Uani 1 1 d . U . . . C218 C 0.9040(8) 0.8585(7) 0.1040(3) 0.024(2) Uani 1 1 d . U . . . C219 C 0.9920(9) 0.8922(8) 0.0764(3) 0.030(2) Uani 1 1 d . U . . . H219 H 1.042205 0.849376 0.061868 0.036 Uiso 1 1 calc R U . . . C220 C 1.0061(9) 0.9905(8) 0.0702(3) 0.032(2) Uani 1 1 d . U . . . H220 H 1.069463 1.013158 0.053184 0.039 Uiso 1 1 calc R U . . . C221 C 0.9286(10) 1.0544(10) 0.0886(4) 0.043(3) Uani 1 1 d . U . . . H221 H 0.936733 1.121226 0.082821 0.052 Uiso 1 1 calc R U . . . C222 C 0.8396(8) 1.0216(8) 0.1155(3) 0.030(2) Uani 1 1 d . U . . . H222 H 0.785277 1.065268 0.127832 0.036 Uiso 1 1 calc R U . . . C223 C 0.8309(8) 0.9192(7) 0.1244(3) 0.026(2) Uani 1 1 d . U . . . C224 C 0.7516(7) 0.8675(7) 0.1503(3) 0.0215(18) Uani 1 1 d . U . . . C225 C 0.6001(7) 0.8431(6) 0.2045(3) 0.0167(17) Uani 1 1 d . U . . . C226 C 0.5191(8) 0.8836(7) 0.2332(3) 0.0224(19) Uani 1 1 d . U . . . C227 C 0.4818(8) 0.9756(7) 0.2419(3) 0.024(2) Uani 1 1 d . U . . . H227 H 0.518806 1.029508 0.228413 0.029 Uiso 1 1 calc R U . . . C228 C 0.3869(8) 0.9863(7) 0.2717(3) 0.026(2) Uani 1 1 d . U . . . H228 H 0.358270 1.048960 0.276841 0.032 Uiso 1 1 calc R U . . . C229 C 0.3364(8) 0.9111(7) 0.2927(3) 0.027(2) Uani 1 1 d . U . . . H229 H 0.272422 0.921495 0.312044 0.033 Uiso 1 1 calc R U . . . C230 C 0.3759(8) 0.8184(7) 0.2867(3) 0.028(2) Uani 1 1 d . U . . . H230 H 0.341464 0.766024 0.303404 0.034 Uiso 1 1 calc R U . . . C231 C 0.4667(8) 0.7997(7) 0.2562(3) 0.0211(18) Uani 1 1 d . U . . . C232 C 0.5223(8) 0.7192(7) 0.2409(3) 0.0215(18) Uani 1 1 d . U . . . Cs1 Cs 0.58005(5) 0.13755(4) 0.04276(2) 0.02896(14) Uani 1 1 d . U . . . C101 C 0.3854(9) 0.1410(8) 0.1430(4) 0.039(3) Uani 1 1 d . U . . . H10A H 0.338204 0.198420 0.133247 0.047 Uiso 1 1 calc R U . . . H10B H 0.347887 0.111087 0.169971 0.047 Uiso 1 1 calc R U . . . N101 N 0.3977(7) 0.0682(6) 0.1120(2) 0.0243(17) Uani 1 1 d . U . . . O101 O 0.5355(6) 0.2334(5) 0.1147(2) 0.0311(16) Uani 1 1 d . U . . . C102 C 0.4889(8) 0.1738(7) 0.1494(3) 0.033(2) Uani 1 1 d . U . . . H10C H 0.473655 0.208823 0.173150 0.040 Uiso 1 1 calc R U . . . H10D H 0.540754 0.116967 0.155707 0.040 Uiso 1 1 calc R U . . . N102 N 0.7526(7) 0.2030(6) -0.0307(2) 0.0294(18) Uani 1 1 d . U . . . O102 O 0.7414(6) 0.2615(5) 0.0540(2) 0.0320(16) Uani 1 1 d . U . . . C103 C 0.6315(8) 0.2714(8) 0.1198(3) 0.035(2) Uani 1 1 d . U . . . H10E H 0.682890 0.217896 0.129985 0.042 Uiso 1 1 calc R U . . . H10F H 0.612009 0.314887 0.140582 0.042 Uiso 1 1 calc R U . . . O103 O 0.3503(6) 0.1596(5) 0.0287(2) 0.0255(14) Uani 1 1 d . U . . . C104 C 0.6855(8) 0.3256(7) 0.0800(3) 0.034(2) Uani 1 1 d . U . . . H10G H 0.630191 0.367946 0.066082 0.041 Uiso 1 1 calc R U . . . H10H H 0.736695 0.366482 0.085809 0.041 Uiso 1 1 calc R U . . . O104 O 0.5128(6) 0.2609(5) -0.0326(2) 0.0312(16) Uani 1 1 d . U . . . C105 C 0.7888(9) 0.3128(7) 0.0156(3) 0.036(2) Uani 1 1 d . U . . . H10I H 0.847266 0.348076 0.019852 0.044 Uiso 1 1 calc R U . . . H10J H 0.733330 0.360205 0.004090 0.044 Uiso 1 1 calc R U . . . O105 O 0.5805(6) -0.0623(5) 0.0759(2) 0.0297(16) Uani 1 1 d . U . . . C106 C 0.8343(9) 0.2445(8) -0.0143(3) 0.036(2) Uani 1 1 d . U . . . H10K H 0.881904 0.278778 -0.037702 0.044 Uiso 1 1 calc R U . . . H10L H 0.879829 0.191223 -0.000508 0.044 Uiso 1 1 calc R U . . . O106 O 0.7226(6) -0.0131(5) -0.0018(2) 0.0326(16) Uani 1 1 d . U . . . C107 C 0.2997(8) 0.0729(7) 0.0947(3) 0.028(2) Uani 1 1 d . U . . . H10M H 0.237885 0.067629 0.117706 0.033 Uiso 1 1 calc R U . . . H10N H 0.304614 0.016126 0.080899 0.033 Uiso 1 1 calc R U . . . C108 C 0.2748(9) 0.1596(8) 0.0651(3) 0.032(2) Uani 1 1 d . U . . . H10O H 0.200992 0.160150 0.059021 0.039 Uiso 1 1 calc R U . . . H10P H 0.277459 0.217887 0.077058 0.039 Uiso 1 1 calc R U . . . C109 C 0.3295(9) 0.2442(8) 0.0008(3) 0.035(2) Uani 1 1 d . U . . . H10Q H 0.334384 0.301172 0.013364 0.042 Uiso 1 1 calc R U . . . H10R H 0.255276 0.247599 -0.005261 0.042 Uiso 1 1 calc R U . . . C110 C 0.4086(8) 0.2453(7) -0.0380(3) 0.025(2) Uani 1 1 d . U . . . H11A H 0.412586 0.183247 -0.048004 0.031 Uiso 1 1 calc R U . . . H11B H 0.383351 0.296774 -0.059220 0.031 Uiso 1 1 calc R U . . . C111 C 0.5925(8) 0.2538(7) -0.0679(3) 0.032(2) Uani 1 1 d . U . . . H11C H 0.570347 0.299309 -0.091577 0.039 Uiso 1 1 calc R U . . . H11D H 0.599860 0.187973 -0.074684 0.039 Uiso 1 1 calc R U . . . C112 C 0.7000(9) 0.2765(8) -0.0601(3) 0.043(3) Uani 1 1 d . U . . . H11E H 0.750140 0.284980 -0.086653 0.052 Uiso 1 1 calc R U . . . H11F H 0.688680 0.338510 -0.049576 0.052 Uiso 1 1 calc R U . . . C113 C 0.4423(9) -0.0266(8) 0.1316(3) 0.035(2) Uani 1 1 d . U . . . H11G H 0.501887 -0.017032 0.145419 0.041 Uiso 1 1 calc R U . . . H11H H 0.385086 -0.054919 0.152945 0.041 Uiso 1 1 calc R U . . . C114 C 0.4833(9) -0.0946(8) 0.1031(3) 0.031(2) Uani 1 1 d . U . . . H11I H 0.427365 -0.099205 0.086557 0.037 Uiso 1 1 calc R U . . . H11J H 0.500427 -0.159087 0.118626 0.037 Uiso 1 1 calc R U . . . C115 C 0.6376(9) -0.1304(8) 0.0503(3) 0.033(2) Uani 1 1 d . U . . . H11K H 0.651467 -0.193538 0.067422 0.039 Uiso 1 1 calc R U . . . H11L H 0.593082 -0.138586 0.030018 0.039 Uiso 1 1 calc R U . . . C116 C 0.7364(9) -0.0968(8) 0.0297(3) 0.033(2) Uani 1 1 d . U . . . H11M H 0.781548 -0.149135 0.016723 0.039 Uiso 1 1 calc R U . . . H11N H 0.775415 -0.079894 0.050022 0.039 Uiso 1 1 calc R U . . . C117 C 0.8205(9) 0.0275(8) -0.0198(3) 0.035(2) Uani 1 1 d . U . . . H11O H 0.870375 -0.019886 -0.034332 0.042 Uiso 1 1 calc R U . . . H11P H 0.855473 0.041894 0.002247 0.042 Uiso 1 1 calc R U . . . C118 C 0.8018(8) 0.1181(7) -0.0495(3) 0.030(2) Uani 1 1 d . U . . . H11Q H 0.872108 0.133220 -0.066633 0.036 Uiso 1 1 calc R U . . . H11R H 0.754453 0.105932 -0.068115 0.036 Uiso 1 1 calc R U . . . Cs7 Cs 0.17192(3) 0.29163(3) 0.62642(2) 0.01249(10) Uani 1 1 d . U . . . C701 C 0.3154(7) 0.4598(6) 0.5396(3) 0.0156(16) Uani 1 1 d . U . . . H70A H 0.261320 0.458268 0.521850 0.019 Uiso 1 1 calc R U . . . H70B H 0.378934 0.487497 0.521655 0.019 Uiso 1 1 calc R U . . . N701 N 0.3499(6) 0.3594(5) 0.5565(2) 0.0166(14) Uani 1 1 d . U . . . O701 O 0.1705(5) 0.4943(4) 0.59491(19) 0.0181(13) Uani 1 1 d . U . . . C702 C 0.2660(7) 0.5296(6) 0.5706(3) 0.0179(17) Uani 1 1 d . U . . . H70C H 0.318807 0.533928 0.588475 0.021 Uiso 1 1 calc R U . . . H70D H 0.248533 0.594626 0.555586 0.021 Uiso 1 1 calc R U . . . N702 N -0.0008(6) 0.2183(5) 0.6941(2) 0.0199(15) Uani 1 1 d . U . . . O702 O 0.0263(5) 0.4349(4) 0.67108(18) 0.0156(12) Uani 1 1 d . U . . . C703 C 0.1121(7) 0.5591(6) 0.6203(3) 0.0178(17) Uani 1 1 d . U . . . H70E H 0.096186 0.622221 0.603392 0.021 Uiso 1 1 calc R U . . . H70F H 0.155580 0.568275 0.640697 0.021 Uiso 1 1 calc R U . . . O703 O 0.4005(5) 0.2703(4) 0.64043(18) 0.0145(12) Uani 1 1 d . U . . . C704 C 0.0052(7) 0.5186(6) 0.6425(3) 0.0203(18) Uani 1 1 d . U . . . H70G H -0.041089 0.567825 0.657133 0.024 Uiso 1 1 calc R U . . . H70H H -0.034313 0.502817 0.622080 0.024 Uiso 1 1 calc R U . . . O704 O 0.2379(5) 0.1606(4) 0.69811(17) 0.0187(12) Uani 1 1 d . U . . . C705 C -0.0734(7) 0.3938(7) 0.6877(3) 0.0245(19) Uani 1 1 d . U . . . H70I H -0.108436 0.383388 0.665026 0.029 Uiso 1 1 calc R U . . . H70J H -0.123027 0.438935 0.703633 0.029 Uiso 1 1 calc R U . . . O705 O 0.2254(5) 0.2010(5) 0.55059(19) 0.0216(13) Uani 1 1 d . U . . . C706 C -0.0535(8) 0.2983(7) 0.7157(3) 0.029(2) Uani 1 1 d . U . . . H70K H -0.007844 0.307630 0.735407 0.034 Uiso 1 1 calc R U . . . H70L H -0.123770 0.279908 0.731780 0.034 Uiso 1 1 calc R U . . . O706 O 0.0201(5) 0.1677(4) 0.60911(19) 0.0223(13) Uani 1 1 d . U . . . C707 C 0.4519(7) 0.3642(6) 0.5719(2) 0.0157(16) Uani 1 1 d . U . . . H70M H 0.444876 0.422612 0.584828 0.019 Uiso 1 1 calc R U . . . H70N H 0.512236 0.369654 0.548344 0.019 Uiso 1 1 calc R U . . . C708 C 0.4794(7) 0.2759(6) 0.6033(3) 0.0165(16) Uani 1 1 d . U . . . H70O H 0.482613 0.217065 0.590975 0.020 Uiso 1 1 calc R U . . . H70P H 0.551680 0.279312 0.610065 0.020 Uiso 1 1 calc R U . . . C709 C 0.4228(7) 0.1840(6) 0.6691(3) 0.0172(17) Uani 1 1 d . U . . . H70Q H 0.495008 0.183842 0.676641 0.021 Uiso 1 1 calc R U . . . H70R H 0.424019 0.126841 0.655879 0.021 Uiso 1 1 calc R U . . . C710 C 0.3382(8) 0.1786(7) 0.7074(3) 0.0219(19) Uani 1 1 d . U . . . H71A H 0.361829 0.126392 0.728674 0.026 Uiso 1 1 calc R U . . . H71B H 0.329024 0.239817 0.718448 0.026 Uiso 1 1 calc R U . . . C711 C 0.1534(7) 0.1661(7) 0.7334(3) 0.0256(19) Uani 1 1 d . U . . . H71C H 0.144681 0.231314 0.740907 0.031 Uiso 1 1 calc R U . . . H71D H 0.173413 0.119468 0.757124 0.031 Uiso 1 1 calc R U . . . C712 C 0.0485(7) 0.1443(6) 0.7237(3) 0.0240(18) Uani 1 1 d . U . . . H71E H 0.061395 0.082942 0.712579 0.029 Uiso 1 1 calc R U . . . H71F H -0.003924 0.134790 0.749597 0.029 Uiso 1 1 calc R U . . . C713 C 0.3705(7) 0.3009(7) 0.5254(3) 0.0217(18) Uani 1 1 d . U . . . H71G H 0.418843 0.243131 0.533904 0.026 Uiso 1 1 calc R U . . . H71H H 0.408566 0.336683 0.499853 0.026 Uiso 1 1 calc R U . . . C714 C 0.2686(7) 0.2698(6) 0.5167(3) 0.0213(17) Uani 1 1 d . U . . . H71I H 0.214681 0.326248 0.512649 0.026 Uiso 1 1 calc R U . . . H71J H 0.284914 0.240775 0.491183 0.026 Uiso 1 1 calc R U . . . C715 C 0.1335(7) 0.1629(6) 0.5429(3) 0.0220(18) Uani 1 1 d . U . . . H71K H 0.156394 0.120920 0.521589 0.026 Uiso 1 1 calc R U . . . H71L H 0.081601 0.215953 0.532728 0.026 Uiso 1 1 calc R U . . . C716 C 0.0806(6) 0.1066(6) 0.5817(2) 0.0177(16) Uani 1 1 d . U . . . H71M H 0.031779 0.064729 0.574981 0.021 Uiso 1 1 calc R U . . . H71N H 0.136712 0.064841 0.595360 0.021 Uiso 1 1 calc R U . . . C717 C -0.0344(8) 0.1142(7) 0.6449(3) 0.030(2) Uani 1 1 d . U . . . H71O H 0.016516 0.061887 0.656337 0.036 Uiso 1 1 calc R U . . . H71P H -0.093815 0.084673 0.637822 0.036 Uiso 1 1 calc R U . . . C718 C -0.0802(8) 0.1779(8) 0.6768(3) 0.035(2) Uani 1 1 d . U . . . H71Q H -0.127540 0.231704 0.664283 0.042 Uiso 1 1 calc R U . . . H71R H -0.126295 0.140369 0.699633 0.042 Uiso 1 1 calc R U . . . Cs9 Cs 0.54041(4) 0.71101(3) -0.03052(2) 0.02391(12) Uani 1 1 d . U . . . C901 C 0.6926(9) 0.7761(9) -0.1395(4) 0.039(3) Uani 1 1 d . U . . . H90A H 0.716457 0.822546 -0.164264 0.047 Uiso 1 1 calc R U . . . H90B H 0.751837 0.723503 -0.137157 0.047 Uiso 1 1 calc R U . . . N901 N 0.6792(8) 0.8251(7) -0.1032(3) 0.035(2) Uani 1 1 d . U . . . O901 O 0.5735(6) 0.6547(5) -0.1129(2) 0.0265(15) Uani 1 1 d . U . . . C902 C 0.6009(9) 0.7366(8) -0.1461(3) 0.031(2) Uani 1 1 d . U . . . H90C H 0.616500 0.714250 -0.173107 0.037 Uiso 1 1 calc R U . . . H90D H 0.538620 0.786640 -0.146290 0.037 Uiso 1 1 calc R U . . . N902 N 0.3955(8) 0.5994(7) 0.0382(3) 0.041(2) Uani 1 1 d . U . . . O902 O 0.4076(6) 0.5740(5) -0.0494(2) 0.0277(15) Uani 1 1 d . U . . . C903 C 0.4937(9) 0.6086(8) -0.1215(3) 0.029(2) Uani 1 1 d . U . . . H90E H 0.520103 0.579244 -0.146596 0.035 Uiso 1 1 calc R U . . . H90F H 0.430076 0.655097 -0.126201 0.035 Uiso 1 1 calc R U . . . O903 O 0.4783(6) 0.9162(5) -0.0533(2) 0.0244(14) Uani 1 1 d . U . . . C904 C 0.4608(8) 0.5282(7) -0.0836(3) 0.025(2) Uani 1 1 d . U . . . H90G H 0.411734 0.487136 -0.090687 0.030 Uiso 1 1 calc R U . . . H90H H 0.526177 0.487029 -0.076431 0.030 Uiso 1 1 calc R U . . . O904 O 0.3726(6) 0.8164(6) 0.0251(2) 0.0357(17) Uani 1 1 d . U . . . C905 C 0.3741(9) 0.5027(8) -0.0146(3) 0.034(2) Uani 1 1 d . U . . . H90I H 0.437162 0.456914 -0.008497 0.041 Uiso 1 1 calc R U . . . H90J H 0.319727 0.466297 -0.021237 0.041 Uiso 1 1 calc R U . . . O905 O 0.7720(6) 0.7157(5) -0.0277(2) 0.0284(16) Uani 1 1 d . U . . . C906 C 0.3254(10) 0.5499(9) 0.0232(4) 0.045(3) Uani 1 1 d . U . . . H90K H 0.262878 0.595602 0.016409 0.054 Uiso 1 1 calc R U . . . H90L H 0.297334 0.499396 0.045573 0.054 Uiso 1 1 calc R U . . . O906 O 0.6540(6) 0.5677(5) 0.0284(2) 0.0340(17) Uani 1 1 d . U . . . C907 C 0.6183(9) 0.9205(8) -0.1138(3) 0.034(2) Uani 1 1 d . U . . . H90M H 0.668528 0.962811 -0.132695 0.041 Uiso 1 1 calc R U . . . H90N H 0.561052 0.911905 -0.128984 0.041 Uiso 1 1 calc R U . . . C908 C 0.5682(8) 0.9694(7) -0.0795(3) 0.031(2) Uani 1 1 d . U . . . H90O H 0.539095 1.035331 -0.090095 0.037 Uiso 1 1 calc R U . . . H90P H 0.623288 0.974307 -0.062726 0.037 Uiso 1 1 calc R U . . . C909 C 0.4241(8) 0.9634(7) -0.0225(3) 0.031(2) Uani 1 1 d . U . . . H90Q H 0.394379 1.028305 -0.034147 0.038 Uiso 1 1 calc R U . . . H90R H 0.473879 0.970633 -0.003923 0.038 Uiso 1 1 calc R U . . . C910 C 0.3252(9) 0.9009(7) 0.0031(3) 0.030(2) Uani 1 1 d . U . . . H91A H 0.276215 0.938880 0.022338 0.036 Uiso 1 1 calc R U . . . H91B H 0.282687 0.883952 -0.016145 0.036 Uiso 1 1 calc R U . . . C911 C 0.2918(9) 0.7537(8) 0.0466(4) 0.039(3) Uani 1 1 d . U . . . H91C H 0.248504 0.740173 0.026857 0.047 Uiso 1 1 calc R U . . . H91D H 0.242246 0.786193 0.067648 0.047 Uiso 1 1 calc R U . . . C912 C 0.3437(10) 0.6610(9) 0.0668(4) 0.039(3) Uani 1 1 d . U . . . H91E H 0.397812 0.675339 0.082212 0.047 Uiso 1 1 calc R U . . . H91F H 0.287721 0.627147 0.086866 0.047 Uiso 1 1 calc R U . . . C913 C 0.7834(9) 0.8350(8) -0.0906(3) 0.032(2) Uani 1 1 d . U . . . H91G H 0.834082 0.859868 -0.115390 0.038 Uiso 1 1 calc R U . . . H91H H 0.770455 0.883336 -0.071888 0.038 Uiso 1 1 calc R U . . . C914 C 0.8355(8) 0.7460(8) -0.0702(3) 0.030(2) Uani 1 1 d . U . . . H91I H 0.909950 0.755934 -0.067707 0.036 Uiso 1 1 calc R U . . . H91J H 0.840246 0.694440 -0.086945 0.036 Uiso 1 1 calc R U . . . C915 C 0.8240(9) 0.6316(8) -0.0084(3) 0.035(2) Uani 1 1 d . U . . . H91K H 0.896553 0.643484 -0.004456 0.041 Uiso 1 1 calc R U . . . H91L H 0.832777 0.580103 -0.025438 0.041 Uiso 1 1 calc R U . . . C916 C 0.7590(8) 0.6039(7) 0.0303(3) 0.032(2) Uani 1 1 d . U . . . H91M H 0.743019 0.659757 0.045103 0.038 Uiso 1 1 calc R U . . . H91N H 0.801473 0.552948 0.046609 0.038 Uiso 1 1 calc R U . . . C917 C 0.5826(8) 0.5650(8) 0.0641(3) 0.038(3) Uani 1 1 d . U . . . H91O H 0.568322 0.630009 0.071950 0.046 Uiso 1 1 calc R U . . . H91P H 0.614362 0.521216 0.086176 0.046 Uiso 1 1 calc R U . . . C918 C 0.4669(9) 0.5279(9) 0.0596(4) 0.038(3) Uani 1 1 d . U . . . H91Q H 0.483574 0.471841 0.044869 0.045 Uiso 1 1 calc R U . . . H91R H 0.427956 0.505690 0.087502 0.045 Uiso 1 1 calc R U . . . Cs3 Cs 1.03668(5) 0.61221(4) 0.19278(2) 0.03390(15) Uani 1 1 d . U . . . C301 C 1.0082(10) 0.8565(9) 0.2022(4) 0.043(3) Uani 1 1 d . U . . . H30A H 0.976478 0.923197 0.204456 0.051 Uiso 1 1 calc R U . . . H30B H 0.983860 0.838029 0.178494 0.051 Uiso 1 1 calc R U . . . N301 N 0.9638(8) 0.7930(7) 0.2399(3) 0.034(2) Uani 1 1 d . U . . . O301 O 1.1736(6) 0.7627(6) 0.1914(2) 0.0342(17) Uani 1 1 d . U . . . C302 C 1.1318(9) 0.8556(8) 0.1928(3) 0.035(2) Uani 1 1 d . U . . . H30C H 1.154264 0.896374 0.166135 0.042 Uiso 1 1 calc R U . . . H30D H 1.158049 0.880630 0.214553 0.042 Uiso 1 1 calc R U . . . N302 N 1.1666(8) 0.4023(7) 0.2062(3) 0.041(2) Uani 1 1 d . U . . . O302 O 1.2832(7) 0.5894(6) 0.1717(2) 0.0400(19) Uani 1 1 d . U . . . C303 C 1.2849(11) 0.7555(10) 0.1777(4) 0.050(3) Uani 1 1 d . U . . . H30E H 1.318316 0.799739 0.190281 0.060 Uiso 1 1 calc R U . . . H30F H 1.299741 0.774596 0.147483 0.060 Uiso 1 1 calc R U . . . O303 O 0.8344(6) 0.6208(6) 0.2537(2) 0.0339(17) Uani 1 1 d . U . . . C304 C 1.3329(9) 0.6563(8) 0.1888(3) 0.037(2) Uani 1 1 d . U . . . H30G H 1.411602 0.651868 0.178283 0.044 Uiso 1 1 calc R U . . . H30H H 1.322464 0.638928 0.219123 0.044 Uiso 1 1 calc R U . . . O304 O 0.9458(7) 0.4404(6) 0.2411(3) 0.045(2) Uani 1 1 d . U . . . C305 C 1.3344(12) 0.4955(10) 0.1801(4) 0.056(3) Uani 1 1 d . U . . . H30I H 1.344063 0.480717 0.209238 0.068 Uiso 1 1 calc R U . . . H30J H 1.406697 0.490174 0.162656 0.068 Uiso 1 1 calc R U . . . O305 O 1.0668(6) 0.6591(5) 0.3030(2) 0.0305(16) Uani 1 1 d . U . . . C306 C 1.2670(9) 0.4270(9) 0.1714(4) 0.044(3) Uani 1 1 d . U . . . H30K H 1.313028 0.366596 0.167090 0.053 Uiso 1 1 calc R U . . . H30L H 1.239901 0.453760 0.145411 0.053 Uiso 1 1 calc R U . . . O306 O 1.1672(6) 0.4702(5) 0.2835(2) 0.0333(16) Uani 1 1 d . U . . . C307 C 0.8470(9) 0.7895(8) 0.2445(4) 0.036(2) Uani 1 1 d . U . . . H30M H 0.810009 0.848915 0.254399 0.043 Uiso 1 1 calc R U . . . H30N H 0.828523 0.789415 0.217099 0.043 Uiso 1 1 calc R U . . . C308 C 0.8045(11) 0.7079(9) 0.2723(4) 0.050(3) Uani 1 1 d . U . . . H30O H 0.724664 0.719480 0.278762 0.060 Uiso 1 1 calc R U . . . H30P H 0.833529 0.699623 0.298276 0.060 Uiso 1 1 calc R U . . . C309 C 0.8112(9) 0.5365(8) 0.2814(4) 0.038(2) Uani 1 1 d . U . . . H30Q H 0.734538 0.542509 0.294968 0.046 Uiso 1 1 calc R U . . . H30R H 0.857509 0.525920 0.302903 0.046 Uiso 1 1 calc R U . . . C310 C 0.8330(9) 0.4514(8) 0.2571(4) 0.039(3) Uani 1 1 d . U . . . H31A H 0.811374 0.391883 0.275413 0.047 Uiso 1 1 calc R U . . . H31B H 0.790561 0.464103 0.234367 0.047 Uiso 1 1 calc R U . . . C311 C 0.9747(10) 0.3528(9) 0.2264(4) 0.045(3) Uani 1 1 d . U . . . H31C H 0.915118 0.337167 0.214049 0.054 Uiso 1 1 calc R U . . . H31D H 0.987643 0.300863 0.249389 0.054 Uiso 1 1 calc R U . . . C312 C 1.0756(9) 0.3602(9) 0.1946(3) 0.040(3) Uani 1 1 d . U . . . H31E H 1.055987 0.399755 0.169144 0.049 Uiso 1 1 calc R U . . . H31F H 1.102366 0.295004 0.188274 0.049 Uiso 1 1 calc R U . . . C313 C 0.9920(8) 0.8170(7) 0.2781(3) 0.026(2) Uani 1 1 d . U . . . H31G H 0.929762 0.807738 0.300707 0.031 Uiso 1 1 calc R U . . . H31H H 1.005067 0.885570 0.273394 0.031 Uiso 1 1 calc R U . . . C314 C 1.0904(9) 0.7567(8) 0.2911(3) 0.031(2) Uani 1 1 d . U . . . H31I H 1.152043 0.761383 0.268041 0.037 Uiso 1 1 calc R U . . . H31J H 1.110643 0.780307 0.314454 0.037 Uiso 1 1 calc R U . . . C315 C 1.1606(9) 0.6040(8) 0.3192(3) 0.035(2) Uani 1 1 d . U . . . H31K H 1.164992 0.619496 0.346427 0.042 Uiso 1 1 calc R U . . . H31L H 1.228627 0.617866 0.300178 0.042 Uiso 1 1 calc R U . . . C316 C 1.1407(10) 0.5004(9) 0.3225(4) 0.045(3) Uani 1 1 d . U . . . H31M H 1.185244 0.459627 0.341601 0.054 Uiso 1 1 calc R U . . . H31N H 1.063682 0.492710 0.333812 0.054 Uiso 1 1 calc R U . . . C317 C 1.1553(11) 0.3727(9) 0.2822(4) 0.045(3) Uani 1 1 d . U . . . H31O H 1.077284 0.364103 0.286370 0.054 Uiso 1 1 calc R U . . . H31P H 1.186407 0.330966 0.305012 0.054 Uiso 1 1 calc R U . . . C318 C 1.2097(12) 0.3425(10) 0.2424(4) 0.052(3) Uani 1 1 d . U . . . H31Q H 1.199580 0.274335 0.243043 0.062 Uiso 1 1 calc R U . . . H31R H 1.288340 0.347597 0.239101 0.062 Uiso 1 1 calc R U . . . Cs6 Cs 0.21032(3) 0.71653(3) 0.70282(2) 0.01169(9) Uani 1 1 d . U . . . C601 C 0.4281(6) 0.8789(6) 0.6520(2) 0.0151(16) Uani 1 1 d . U . . . H60A H 0.485705 0.828946 0.660152 0.018 Uiso 1 1 calc R U . . . H60B H 0.463030 0.927919 0.630571 0.018 Uiso 1 1 calc R U . . . N601 N 0.3508(6) 0.8330(5) 0.6334(2) 0.0119(13) Uani 1 1 d . U . . . O601 O 0.3445(5) 0.8544(5) 0.7217(2) 0.0199(14) Uani 1 1 d . U . . . C602 C 0.3772(7) 0.9253(6) 0.6885(3) 0.0179(17) Uani 1 1 d . U . . . H60C H 0.429694 0.962514 0.695800 0.021 Uiso 1 1 calc R U . . . H60D H 0.313759 0.970053 0.681865 0.021 Uiso 1 1 calc R U . . . N602 N 0.0713(6) 0.6011(6) 0.7731(2) 0.0198(16) Uani 1 1 d . U . . . O602 O 0.1732(6) 0.7693(5) 0.7860(2) 0.0249(14) Uani 1 1 d . U . . . C603 C 0.2888(8) 0.8939(7) 0.7571(3) 0.024(2) Uani 1 1 d . U . . . H60E H 0.334099 0.937981 0.764375 0.029 Uiso 1 1 calc R U . . . H60F H 0.220550 0.931377 0.750808 0.029 Uiso 1 1 calc R U . . . O603 O 0.3789(5) 0.6112(5) 0.64556(19) 0.0194(13) Uani 1 1 d . U . . . C604 C 0.2652(8) 0.8197(8) 0.7909(3) 0.027(2) Uani 1 1 d . U . . . H60G H 0.246585 0.847529 0.816714 0.032 Uiso 1 1 calc R U . . . H60H H 0.329976 0.772920 0.792933 0.032 Uiso 1 1 calc R U . . . O604 O 0.2719(6) 0.5123(5) 0.7236(2) 0.0277(15) Uani 1 1 d . U . . . C605 C 0.1482(10) 0.6957(9) 0.8172(4) 0.036(3) Uani 1 1 d . U . . . H60I H 0.130870 0.719819 0.843827 0.044 Uiso 1 1 calc R U . . . H60J H 0.210689 0.646004 0.818213 0.044 Uiso 1 1 calc R U . . . O605 O 0.1029(5) 0.8583(4) 0.64186(18) 0.0174(12) Uani 1 1 d . U . . . C606 C 0.0469(8) 0.6510(8) 0.8090(3) 0.030(2) Uani 1 1 d . U . . . H60K H 0.020590 0.605173 0.833660 0.036 Uiso 1 1 calc R U . . . H60L H -0.012009 0.703115 0.804941 0.036 Uiso 1 1 calc R U . . . O606 O -0.0229(6) 0.7152(5) 0.6995(2) 0.0279(16) Uani 1 1 d . U . . . C607 C 0.4181(8) 0.7660(7) 0.6057(3) 0.026(2) Uani 1 1 d . U . . . H60M H 0.479441 0.799638 0.589103 0.031 Uiso 1 1 calc R U . . . H60N H 0.373015 0.753384 0.586412 0.031 Uiso 1 1 calc R U . . . C608 C 0.4634(8) 0.6698(7) 0.6274(3) 0.026(2) Uani 1 1 d . U . . . H60O H 0.515594 0.636478 0.607300 0.032 Uiso 1 1 calc R U . . . H60P H 0.502314 0.680860 0.648903 0.032 Uiso 1 1 calc R U . . . C609 C 0.4196(9) 0.5246(7) 0.6698(3) 0.030(2) Uani 1 1 d . U . . . H60Q H 0.473615 0.487899 0.651538 0.036 Uiso 1 1 calc R U . . . H60R H 0.457399 0.542622 0.690277 0.036 Uiso 1 1 calc R U . . . C610 C 0.3426(8) 0.4662(7) 0.6901(3) 0.026(2) Uani 1 1 d . U . . . H61A H 0.377924 0.403854 0.701922 0.031 Uiso 1 1 calc R U . . . H61B H 0.298143 0.453767 0.670539 0.031 Uiso 1 1 calc R U . . . C611 C 0.1911(8) 0.4594(7) 0.7437(3) 0.027(2) Uani 1 1 d . U . . . H61C H 0.221218 0.392805 0.752699 0.032 Uiso 1 1 calc R U . . . H61D H 0.139571 0.457218 0.725026 0.032 Uiso 1 1 calc R U . . . C612 C 0.1316(8) 0.5045(7) 0.7815(3) 0.029(2) Uani 1 1 d . U . . . H61E H 0.079822 0.459985 0.797833 0.035 Uiso 1 1 calc R U . . . H61F H 0.185523 0.509182 0.798828 0.035 Uiso 1 1 calc R U . . . C613 C 0.2763(7) 0.9043(6) 0.6115(3) 0.0191(17) Uani 1 1 d . U . . . H61G H 0.250075 0.956413 0.628079 0.023 Uiso 1 1 calc R U . . . H61H H 0.317045 0.933207 0.584968 0.023 Uiso 1 1 calc R U . . . C614 C 0.1867(7) 0.8658(6) 0.6039(2) 0.0168(16) Uani 1 1 d . U . . . H61I H 0.209150 0.801475 0.595884 0.020 Uiso 1 1 calc R U . . . H61J H 0.156294 0.907813 0.580957 0.020 Uiso 1 1 calc R U . . . C615 C 0.0100(6) 0.8303(6) 0.6339(2) 0.0170(16) Uani 1 1 d . U . . . H61K H 0.027253 0.773723 0.619484 0.020 Uiso 1 1 calc R U . . . H61L H -0.026658 0.883048 0.616280 0.020 Uiso 1 1 calc R U . . . C616 C -0.0635(8) 0.8049(7) 0.6756(3) 0.026(2) Uani 1 1 d . U . . . H61M H -0.068761 0.857855 0.691739 0.032 Uiso 1 1 calc R U . . . H61N H -0.137066 0.798811 0.670864 0.032 Uiso 1 1 calc R U . . . C617 C -0.0829(9) 0.6866(8) 0.7351(3) 0.037(2) Uani 1 1 d . U . . . H61O H -0.155057 0.675443 0.730553 0.044 Uiso 1 1 calc R U . . . H61P H -0.092942 0.737722 0.752462 0.044 Uiso 1 1 calc R U . . . C618 C -0.0290(9) 0.5916(8) 0.7582(4) 0.036(3) Uani 1 1 d . U . . . H61Q H -0.082253 0.566521 0.782068 0.044 Uiso 1 1 calc R U . . . H61R H -0.012681 0.543177 0.739458 0.044 Uiso 1 1 calc R U . . . Cs4 Cs -0.28759(4) 0.82414(4) 0.48000(2) 0.02246(12) Uani 1 1 d . U . . . C401 C -0.2483(8) 0.5773(7) 0.4664(3) 0.025(2) Uani 1 1 d . U . . . H40A H -0.222566 0.594294 0.490075 0.030 Uiso 1 1 calc R U . . . H40B H -0.214101 0.512255 0.462237 0.030 Uiso 1 1 calc R U . . . N401 N -0.2140(7) 0.6457(6) 0.4297(3) 0.0283(18) Uani 1 1 d . U . . . O401 O -0.4234(6) 0.6728(6) 0.4795(2) 0.0346(17) Uani 1 1 d . U . . . C402 C -0.3690(9) 0.5751(8) 0.4763(3) 0.035(2) Uani 1 1 d . U . . . H40C H -0.394180 0.549300 0.454575 0.042 Uiso 1 1 calc R U . . . H40D H -0.388079 0.532085 0.502700 0.042 Uiso 1 1 calc R U . . . N402 N -0.4240(7) 1.0319(6) 0.4658(2) 0.0282(18) Uani 1 1 d D U . . . O402 O -0.5344(5) 0.8500(5) 0.5001(2) 0.0253(14) Uani 1 1 d . U . . . C403 C -0.5384(8) 0.6843(7) 0.4933(3) 0.025(2) Uani 1 1 d . U . . . H40E H -0.554144 0.664631 0.523517 0.031 Uiso 1 1 calc R U . . . H40F H -0.574221 0.642626 0.480382 0.031 Uiso 1 1 calc R U . . . O403 O -0.0855(6) 0.8181(5) 0.4184(2) 0.0285(15) Uani 1 1 d . U . . . C404 C -0.5822(8) 0.7876(7) 0.4823(3) 0.029(2) Uani 1 1 d . U . . . H40G H -0.568893 0.806050 0.452060 0.035 Uiso 1 1 calc R U . . . H40H H -0.661469 0.794212 0.491791 0.035 Uiso 1 1 calc R U . . . O404 O -0.2006(6) 0.9962(5) 0.4326(2) 0.0312(16) Uani 1 1 d . U . . . C405 C -0.5809(8) 0.9457(7) 0.4916(3) 0.0250(19) Uani 1 1 d . U . . . H40I H -0.652170 0.953444 0.509520 0.030 Uiso 1 1 calc R U . . . H40J H -0.592862 0.959580 0.462682 0.030 Uiso 1 1 calc R U . . . O405 O -0.3233(6) 0.7786(5) 0.3680(2) 0.0290(15) Uani 1 1 d . U . . . C406 C -0.5072(7) 1.0186(7) 0.4988(3) 0.0262(19) Uani 1 1 d D U . . . H40K H -0.550507 1.080773 0.502091 0.031 Uiso 1 1 calc R U . . . H40L H -0.476887 0.994093 0.524268 0.031 Uiso 1 1 calc R U . . . O406 O -0.4297(6) 0.9683(5) 0.3888(2) 0.0286(15) Uani 1 1 d . U . . . C407 C -0.0977(9) 0.6483(8) 0.4264(3) 0.035(2) Uani 1 1 d . U . . . H40M H -0.059858 0.589322 0.416385 0.042 Uiso 1 1 calc R U . . . H40N H -0.080938 0.647783 0.454149 0.042 Uiso 1 1 calc R U . . . C408 C -0.0529(8) 0.7363(7) 0.3975(3) 0.0240(19) Uani 1 1 d . U . . . H40O H 0.026972 0.726181 0.390943 0.029 Uiso 1 1 calc R U . . . H40P H -0.082329 0.746812 0.371489 0.029 Uiso 1 1 calc R U . . . C409 C -0.0711(11) 0.9072(9) 0.3902(4) 0.046(3) Uani 1 1 d . U . . . H40Q H -0.118740 0.913333 0.369356 0.056 Uiso 1 1 calc R U . . . H40R H 0.004753 0.905713 0.375691 0.056 Uiso 1 1 calc R U . . . C410 C -0.0963(9) 0.9906(8) 0.4118(4) 0.040(3) Uani 1 1 d . U . . . H41A H -0.045697 0.986213 0.431435 0.048 Uiso 1 1 calc R U . . . H41B H -0.085685 1.049901 0.391582 0.048 Uiso 1 1 calc R U . . . C411 C -0.2380(9) 1.0842(7) 0.4497(3) 0.030(2) Uani 1 1 d . U . . . H41C H -0.251150 1.137646 0.427312 0.036 Uiso 1 1 calc R U . . . H41D H -0.181755 1.100613 0.463547 0.036 Uiso 1 1 calc R U . . . C412 C -0.3440(8) 1.0708(7) 0.4810(3) 0.028(2) Uani 1 1 d D U . . . H41E H -0.326503 1.027814 0.506093 0.033 Uiso 1 1 calc R U . . . H41F H -0.374397 1.133922 0.488979 0.033 Uiso 1 1 calc R U . . . C413 C -0.2468(10) 0.6221(9) 0.3936(4) 0.043(3) Uani 1 1 d . U . . . H41G H -0.261127 0.553766 0.399441 0.052 Uiso 1 1 calc R U . . . H41H H -0.185093 0.628588 0.370632 0.052 Uiso 1 1 calc R U . . . C414 C -0.3439(9) 0.6805(8) 0.3794(3) 0.030(2) Uani 1 1 d . U . . . H41I H -0.360674 0.656370 0.355620 0.036 Uiso 1 1 calc R U . . . H41J H -0.407112 0.674563 0.401807 0.036 Uiso 1 1 calc R U . . . C415 C -0.4042(8) 0.8386(7) 0.3515(3) 0.0222(18) Uani 1 1 d . U . . . H41K H -0.474871 0.824720 0.368559 0.027 Uiso 1 1 calc R U . . . H41L H -0.404902 0.824894 0.323569 0.027 Uiso 1 1 calc R U . . . C416 C -0.3911(8) 0.9413(7) 0.3488(3) 0.0236(19) Uani 1 1 d . U . . . H41M H -0.313870 0.952264 0.339975 0.028 Uiso 1 1 calc R U . . . H41N H -0.432890 0.980502 0.328441 0.028 Uiso 1 1 calc R U . . . C417 C -0.4006(9) 1.0624(8) 0.3876(3) 0.034(2) Uani 1 1 d . U . . . H41O H -0.427357 1.107437 0.364645 0.040 Uiso 1 1 calc R U . . . H41P H -0.321055 1.062063 0.383955 0.040 Uiso 1 1 calc R U . . . C418 C -0.4546(9) 1.0919(8) 0.4291(3) 0.034(2) Uani 1 1 d D U . . . H41Q H -0.438361 1.158152 0.429150 0.041 Uiso 1 1 calc R U . . . H41R H -0.533876 1.093623 0.431038 0.041 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 V8 0.0209(6) 0.0131(5) 0.0135(5) -0.0011(4) -0.0039(4) -0.0053(5) C801 0.017(2) 0.013(2) 0.016(2) -0.0004(18) -0.0053(18) -0.0031(19) N801 0.020(2) 0.014(2) 0.016(2) -0.0005(17) -0.0041(18) -0.0060(18) O801 0.045(3) 0.034(3) 0.029(3) -0.007(2) -0.010(2) -0.003(2) C802 0.022(3) 0.020(3) 0.025(3) -0.004(2) -0.007(2) -0.004(2) N802 0.025(3) 0.022(2) 0.028(3) -0.0012(19) -0.0009(19) -0.003(2) C803 0.030(3) 0.028(3) 0.032(3) -0.005(2) -0.006(2) -0.002(2) N803 0.020(2) 0.016(2) 0.017(2) -0.0017(18) -0.0036(18) -0.0045(19) C804 0.040(3) 0.036(3) 0.040(3) -0.005(2) -0.005(2) -0.004(2) N804 0.020(2) 0.016(2) 0.022(2) -0.0006(18) -0.0064(18) -0.0026(19) C805 0.032(3) 0.031(3) 0.034(3) -0.005(2) -0.003(2) -0.004(2) N805 0.020(2) 0.016(2) 0.019(2) -0.0034(18) -0.0059(18) -0.0011(19) C806 0.027(3) 0.025(3) 0.029(3) -0.003(2) 0.000(2) -0.002(2) N806 0.013(2) 0.014(2) 0.017(2) -0.0007(17) -0.0060(17) -0.0025(18) C807 0.020(3) 0.016(2) 0.021(3) -0.0016(19) -0.0040(19) -0.003(2) N807 0.019(2) 0.014(2) 0.017(2) 0.0000(17) -0.0042(18) -0.0052(18) C808 0.024(3) 0.022(3) 0.023(3) -0.004(2) -0.005(2) -0.005(2) N808 0.015(2) 0.012(2) 0.015(2) -0.0019(17) -0.0033(17) -0.0042(18) C809 0.027(3) 0.028(3) 0.029(3) -0.003(2) -0.002(2) -0.005(2) C810 0.026(3) 0.023(3) 0.027(3) -0.001(2) -0.005(2) -0.001(2) C811 0.034(3) 0.034(3) 0.038(3) -0.005(2) -0.004(2) -0.003(2) C812 0.029(3) 0.027(3) 0.032(3) -0.001(2) -0.001(2) -0.007(2) C813 0.028(3) 0.020(3) 0.029(3) 0.001(2) -0.001(2) -0.006(2) C814 0.022(3) 0.017(3) 0.021(3) -0.0027(19) -0.0027(19) -0.004(2) C815 0.018(2) 0.017(2) 0.019(2) -0.0002(19) -0.0037(19) -0.005(2) C816 0.015(2) 0.015(2) 0.015(2) -0.0020(18) -0.0057(18) -0.0031(19) C817 0.017(2) 0.013(2) 0.016(2) -0.0009(18) -0.0058(19) -0.0021(19) C818 0.014(2) 0.012(2) 0.018(2) 0.0017(18) -0.0062(18) -0.0023(19) C819 0.012(2) 0.010(2) 0.017(2) -0.0003(18) -0.0030(18) -0.0023(18) C820 0.015(2) 0.011(2) 0.021(2) -0.0021(18) -0.0015(18) 0.0002(19) C821 0.018(3) 0.020(3) 0.025(3) -0.001(2) 0.0005(19) -0.001(2) C822 0.016(2) 0.014(2) 0.021(2) 0.0007(19) -0.0026(19) -0.0015(19) C823 0.016(2) 0.016(2) 0.019(2) 0.0021(19) -0.0077(19) -0.0011(19) C824 0.015(2) 0.013(2) 0.017(2) 0.0005(18) -0.0063(18) -0.0021(19) C825 0.012(2) 0.011(2) 0.014(2) 0.0019(18) -0.0029(18) -0.0025(19) C826 0.015(2) 0.015(2) 0.018(2) 0.0016(19) -0.0049(18) -0.0026(19) C827 0.011(2) 0.014(2) 0.019(2) -0.0013(18) -0.0004(18) -0.0003(19) C828 0.017(3) 0.019(3) 0.022(3) 0.0012(19) 0.0027(19) -0.004(2) C829 0.026(3) 0.021(3) 0.028(3) -0.002(2) -0.004(2) -0.007(2) C830 0.028(3) 0.024(3) 0.028(3) -0.003(2) -0.006(2) -0.006(2) C831 0.018(3) 0.017(2) 0.019(2) 0.0014(19) -0.0058(19) -0.007(2) C832 0.019(3) 0.015(2) 0.017(2) -0.0008(19) -0.0052(19) -0.004(2) V5 0.0054(6) 0.0101(6) 0.0131(6) -0.0018(5) -0.0057(4) 0.0043(5) C501 0.013(2) 0.013(2) 0.013(2) -0.0045(18) -0.0031(18) -0.0029(19) N501 0.014(2) 0.011(2) 0.013(2) -0.0027(17) -0.0008(17) -0.0009(17) O501 0.015(2) 0.015(2) 0.020(3) -0.001(2) -0.009(2) 0.002(2) C502 0.015(2) 0.015(2) 0.013(2) -0.0039(18) -0.0032(18) 0.0007(19) N502 0.013(2) 0.010(2) 0.012(2) -0.0043(16) -0.0035(16) -0.0016(17) C503 0.017(2) 0.017(2) 0.014(2) -0.0061(18) -0.0014(18) -0.0019(19) N503 0.008(2) 0.009(2) 0.011(2) -0.0026(16) -0.0009(16) 0.0007(17) C504 0.023(3) 0.023(3) 0.021(3) -0.006(2) -0.0009(19) -0.001(2) N504 0.012(2) 0.014(2) 0.015(2) -0.0016(17) -0.0008(17) 0.0000(18) C505 0.029(3) 0.026(3) 0.028(3) -0.010(2) -0.003(2) -0.001(2) N505 0.007(2) 0.007(2) 0.0081(19) -0.0012(16) -0.0007(15) 0.0017(16) C506 0.023(3) 0.019(3) 0.023(3) -0.004(2) -0.005(2) -0.002(2) N506 0.018(2) 0.018(2) 0.019(2) -0.0056(18) -0.0040(18) -0.0017(19) C507 0.017(2) 0.013(2) 0.013(2) -0.0034(18) -0.0023(18) -0.0016(19) N507 0.010(2) 0.011(2) 0.013(2) -0.0010(16) -0.0009(16) -0.0025(17) C508 0.016(2) 0.016(2) 0.018(2) -0.0024(19) -0.0043(19) 0.0020(19) N508 0.013(2) 0.014(2) 0.012(2) -0.0007(17) 0.0007(16) -0.0007(18) C509 0.012(2) 0.012(2) 0.013(2) -0.0002(18) -0.0052(18) -0.0020(19) C510 0.014(2) 0.012(2) 0.015(2) -0.0007(18) -0.0033(18) 0.0002(19) C511 0.018(3) 0.017(2) 0.021(3) -0.0020(19) 0.0017(19) -0.003(2) C512 0.022(3) 0.018(3) 0.027(3) -0.0010(19) -0.003(2) -0.004(2) C513 0.023(3) 0.023(3) 0.028(3) -0.001(2) 0.000(2) -0.006(2) C514 0.016(2) 0.015(2) 0.020(2) 0.0003(19) -0.0029(19) -0.0020(19) C515 0.013(2) 0.012(2) 0.014(2) 0.0013(18) -0.0043(18) 0.0007(19) C516 0.013(2) 0.011(2) 0.012(2) 0.0011(18) -0.0045(18) -0.0018(19) C517 0.011(2) 0.011(2) 0.011(2) -0.0035(18) -0.0016(17) 0.0015(18) C518 0.008(2) 0.010(2) 0.011(2) -0.0020(17) -0.0020(17) 0.0011(18) C519 0.016(2) 0.017(2) 0.022(3) -0.0036(19) 0.0027(19) -0.0025(19) C520 0.015(2) 0.018(2) 0.022(2) -0.0062(19) 0.0016(18) -0.0020(19) C521 0.020(3) 0.018(3) 0.027(3) -0.0070(19) 0.0000(19) 0.002(2) C522 0.012(2) 0.011(2) 0.018(2) -0.0053(18) -0.0010(18) -0.0024(18) C523 0.011(2) 0.013(2) 0.013(2) -0.0042(18) -0.0053(18) 0.0007(19) C524 0.013(2) 0.012(2) 0.013(2) -0.0030(18) -0.0033(18) -0.0010(19) C525 0.012(2) 0.012(2) 0.011(2) -0.0012(17) -0.0037(17) -0.0002(18) C526 0.018(2) 0.017(2) 0.016(2) -0.0010(18) -0.0045(18) -0.0034(19) C527 0.025(3) 0.021(3) 0.023(3) -0.006(2) -0.004(2) -0.003(2) C528 0.029(3) 0.024(3) 0.027(3) -0.003(2) -0.002(2) -0.005(2) C529 0.026(3) 0.021(3) 0.020(3) -0.0010(19) 0.0013(19) -0.006(2) C530 0.019(3) 0.019(3) 0.017(2) -0.0008(19) -0.0026(19) -0.003(2) C531 0.017(2) 0.016(2) 0.016(2) -0.0030(19) -0.0049(18) -0.0023(19) C532 0.012(2) 0.012(2) 0.012(2) -0.0010(18) -0.0021(17) -0.0017(19) V2 0.0295(8) 0.0217(7) 0.0156(7) -0.0043(6) 0.0013(6) -0.0046(6) C201 0.025(3) 0.026(3) 0.024(3) -0.003(2) -0.005(2) -0.002(2) N201 0.023(2) 0.020(2) 0.021(2) -0.0049(19) -0.0032(18) 0.0000(19) O201 0.031(3) 0.026(3) 0.015(3) -0.004(2) -0.004(2) -0.004(2) C202 0.020(3) 0.021(3) 0.020(3) -0.0014(19) -0.0040(19) -0.004(2) N202 0.023(2) 0.020(2) 0.022(2) -0.0052(19) -0.0036(18) -0.0062(19) C203 0.031(3) 0.029(3) 0.027(3) -0.006(2) -0.002(2) -0.004(2) N203 0.024(2) 0.021(2) 0.023(2) -0.0036(19) -0.0026(19) -0.0013(19) C204 0.037(3) 0.031(3) 0.034(3) -0.004(2) -0.002(2) -0.007(2) N204 0.020(2) 0.020(2) 0.021(2) -0.0016(18) -0.0026(18) -0.0048(19) C205 0.035(3) 0.029(3) 0.033(3) -0.003(2) -0.003(2) -0.005(2) N205 0.024(2) 0.022(2) 0.022(2) -0.0046(19) -0.0014(19) -0.0014(19) C206 0.031(3) 0.026(3) 0.028(3) -0.006(2) -0.003(2) -0.005(2) N206 0.021(2) 0.022(2) 0.022(2) -0.0026(19) -0.0037(18) -0.0014(19) C207 0.026(3) 0.024(3) 0.023(3) -0.005(2) -0.002(2) -0.005(2) N207 0.018(2) 0.020(2) 0.017(2) -0.0024(18) -0.0028(18) -0.0002(19) C208 0.026(3) 0.025(3) 0.023(3) -0.005(2) -0.003(2) -0.004(2) N208 0.027(3) 0.025(2) 0.023(2) -0.0047(19) -0.0042(19) -0.003(2) C209 0.024(3) 0.022(3) 0.023(3) -0.008(2) -0.001(2) -0.001(2) C210 0.027(3) 0.024(3) 0.025(3) -0.007(2) -0.006(2) -0.004(2) C211 0.035(3) 0.036(3) 0.036(3) -0.008(2) -0.006(2) -0.005(2) C212 0.038(3) 0.035(3) 0.042(3) -0.010(2) -0.003(2) -0.003(2) C213 0.046(4) 0.045(4) 0.049(4) -0.010(2) -0.003(2) -0.003(2) C214 0.033(3) 0.033(3) 0.036(3) -0.007(2) -0.002(2) -0.006(2) C215 0.026(3) 0.025(3) 0.027(3) -0.005(2) -0.005(2) -0.005(2) C216 0.025(3) 0.023(3) 0.024(3) -0.004(2) -0.004(2) -0.003(2) C217 0.023(3) 0.022(3) 0.020(3) -0.004(2) -0.003(2) -0.002(2) C218 0.025(3) 0.024(3) 0.023(3) -0.003(2) -0.005(2) -0.003(2) C219 0.030(3) 0.029(3) 0.031(3) -0.006(2) -0.003(2) -0.001(2) C220 0.032(3) 0.029(3) 0.034(3) -0.003(2) -0.003(2) -0.004(2) C221 0.043(4) 0.040(4) 0.045(4) -0.005(2) -0.005(2) -0.005(2) C222 0.029(3) 0.027(3) 0.030(3) -0.003(2) -0.001(2) -0.002(2) C223 0.026(3) 0.026(3) 0.026(3) -0.002(2) -0.006(2) -0.003(2) C224 0.023(3) 0.021(3) 0.021(3) -0.004(2) -0.005(2) -0.002(2) C225 0.019(2) 0.015(2) 0.016(2) -0.0038(19) -0.0036(19) -0.001(2) C226 0.024(3) 0.025(3) 0.021(3) -0.003(2) -0.008(2) -0.003(2) C227 0.027(3) 0.023(3) 0.023(3) -0.006(2) -0.004(2) -0.005(2) C228 0.028(3) 0.024(3) 0.027(3) -0.007(2) -0.004(2) 0.001(2) C229 0.029(3) 0.027(3) 0.027(3) -0.009(2) -0.002(2) -0.001(2) C230 0.028(3) 0.029(3) 0.027(3) -0.003(2) -0.003(2) -0.005(2) C231 0.022(3) 0.021(3) 0.021(3) -0.005(2) -0.0035(19) -0.003(2) C232 0.023(3) 0.021(3) 0.021(3) -0.004(2) -0.003(2) -0.002(2) Cs1 0.0372(3) 0.0252(3) 0.0252(3) -0.0053(2) -0.0020(2) -0.0085(3) C101 0.041(3) 0.038(3) 0.037(3) -0.007(2) -0.005(2) -0.002(2) N101 0.025(2) 0.025(2) 0.023(2) -0.0070(19) -0.0032(19) 0.001(2) O101 0.035(2) 0.030(2) 0.029(2) -0.0074(18) -0.0039(18) -0.0049(19) C102 0.036(3) 0.034(3) 0.032(3) -0.008(2) -0.005(2) -0.003(2) N102 0.029(3) 0.030(3) 0.030(3) -0.005(2) -0.0012(19) -0.009(2) O102 0.033(2) 0.028(2) 0.034(2) -0.0071(19) -0.0038(18) -0.0042(19) C103 0.038(3) 0.034(3) 0.036(3) -0.009(2) -0.010(2) -0.004(2) O103 0.027(2) 0.024(2) 0.024(2) -0.0028(18) -0.0028(18) -0.0005(18) C104 0.036(3) 0.032(3) 0.037(3) -0.007(2) -0.007(2) -0.006(2) O104 0.033(2) 0.031(2) 0.031(2) -0.0047(18) -0.0063(18) -0.0065(19) C105 0.038(3) 0.034(3) 0.038(3) -0.004(2) -0.006(2) -0.010(2) O105 0.033(2) 0.026(2) 0.030(2) -0.0060(18) -0.0027(18) -0.0030(19) C106 0.036(3) 0.036(3) 0.038(3) -0.006(2) -0.003(2) -0.009(2) O106 0.034(2) 0.032(2) 0.033(2) -0.0079(19) -0.0033(19) -0.0053(19) C107 0.028(3) 0.028(3) 0.027(3) -0.004(2) -0.003(2) -0.003(2) C108 0.031(3) 0.032(3) 0.033(3) -0.003(2) -0.005(2) -0.003(2) C109 0.035(3) 0.033(3) 0.036(3) -0.003(2) -0.007(2) -0.002(2) C110 0.027(3) 0.022(3) 0.026(3) -0.001(2) -0.003(2) -0.005(2) C111 0.033(3) 0.033(3) 0.030(3) -0.003(2) -0.004(2) -0.005(2) C112 0.044(3) 0.042(3) 0.043(3) -0.004(2) -0.004(2) -0.007(2) C113 0.036(3) 0.034(3) 0.033(3) -0.003(2) -0.004(2) -0.005(2) C114 0.033(3) 0.028(3) 0.033(3) -0.005(2) -0.004(2) -0.005(2) C115 0.036(3) 0.030(3) 0.032(3) -0.006(2) -0.006(2) -0.001(2) C116 0.035(3) 0.030(3) 0.033(3) -0.004(2) -0.009(2) 0.000(2) C117 0.033(3) 0.035(3) 0.038(3) -0.009(2) -0.006(2) -0.002(2) C118 0.028(3) 0.032(3) 0.030(3) -0.007(2) 0.000(2) -0.008(2) Cs7 0.0076(2) 0.0060(2) 0.0246(2) -0.00207(18) -0.00599(17) 0.00111(17) C701 0.017(2) 0.014(2) 0.015(2) 0.0005(18) -0.0030(18) -0.0024(19) N701 0.018(2) 0.015(2) 0.016(2) -0.0029(17) -0.0037(17) 0.0014(18) O701 0.020(2) 0.013(2) 0.018(2) -0.0023(16) 0.0018(16) 0.0008(17) C702 0.021(3) 0.011(2) 0.020(2) 0.0001(18) -0.0030(19) 0.0006(19) N702 0.018(2) 0.022(2) 0.022(2) -0.0032(18) -0.0034(18) -0.0071(19) O702 0.0120(19) 0.017(2) 0.0176(19) -0.0023(16) -0.0049(15) 0.0026(16) C703 0.022(3) 0.014(2) 0.018(2) -0.0047(19) -0.0050(19) 0.0023(19) O703 0.0123(19) 0.0129(19) 0.017(2) -0.0005(16) -0.0040(15) 0.0022(16) C704 0.019(3) 0.019(3) 0.021(2) -0.0022(19) -0.0047(19) 0.005(2) O704 0.017(2) 0.021(2) 0.018(2) -0.0004(16) -0.0037(16) -0.0028(17) C705 0.020(3) 0.025(3) 0.029(3) -0.007(2) -0.002(2) -0.002(2) O705 0.025(2) 0.020(2) 0.022(2) -0.0050(17) -0.0097(17) -0.0021(17) C706 0.025(3) 0.030(3) 0.029(3) -0.004(2) 0.001(2) -0.006(2) O706 0.024(2) 0.018(2) 0.027(2) -0.0063(17) -0.0062(17) -0.0055(17) C707 0.015(2) 0.014(2) 0.015(2) 0.0002(18) 0.0014(18) -0.0011(19) C708 0.014(2) 0.017(2) 0.017(2) -0.0017(19) -0.0003(18) 0.0014(19) C709 0.016(2) 0.014(2) 0.021(2) -0.0007(19) -0.0047(18) 0.0013(19) C710 0.023(3) 0.020(3) 0.023(3) -0.001(2) -0.006(2) -0.002(2) C711 0.026(3) 0.025(3) 0.024(3) -0.001(2) -0.003(2) -0.003(2) C712 0.023(3) 0.023(3) 0.026(3) -0.002(2) -0.001(2) -0.007(2) C713 0.024(3) 0.022(3) 0.019(2) -0.0051(19) -0.0027(19) -0.001(2) C714 0.025(3) 0.020(3) 0.020(2) -0.0050(19) -0.0049(19) 0.000(2) C715 0.024(3) 0.020(3) 0.024(3) -0.006(2) -0.010(2) 0.000(2) C716 0.019(2) 0.015(2) 0.023(2) -0.0051(19) -0.0089(19) -0.0029(19) C717 0.032(3) 0.028(3) 0.032(3) -0.006(2) -0.007(2) -0.007(2) C718 0.033(3) 0.036(3) 0.038(3) -0.004(2) -0.006(2) -0.009(2) Cs9 0.0340(3) 0.0196(3) 0.0189(3) -0.0017(2) -0.0034(2) -0.0088(2) C901 0.039(3) 0.039(3) 0.037(3) -0.003(2) -0.004(2) -0.006(2) N901 0.034(3) 0.033(3) 0.036(3) -0.003(2) -0.006(2) -0.006(2) O901 0.030(2) 0.028(2) 0.023(2) -0.0017(18) -0.0074(18) -0.0085(19) C902 0.032(3) 0.032(3) 0.026(3) -0.002(2) -0.004(2) -0.004(2) N902 0.042(3) 0.040(3) 0.038(3) -0.004(2) -0.006(2) -0.003(2) O902 0.032(2) 0.024(2) 0.029(2) -0.0052(18) -0.0043(18) -0.0071(19) C903 0.031(3) 0.031(3) 0.028(3) -0.007(2) -0.008(2) -0.004(2) O903 0.029(2) 0.017(2) 0.028(2) -0.0009(17) -0.0069(18) -0.0042(18) C904 0.024(3) 0.024(3) 0.028(3) -0.006(2) -0.005(2) -0.005(2) O904 0.038(3) 0.032(2) 0.036(2) -0.0089(19) -0.0049(19) 0.002(2) C905 0.035(3) 0.032(3) 0.036(3) -0.003(2) -0.006(2) -0.009(2) O905 0.026(2) 0.023(2) 0.036(2) -0.0052(18) -0.0044(18) -0.0001(18) C906 0.045(4) 0.045(4) 0.044(3) -0.004(2) -0.004(2) -0.006(2) O906 0.038(3) 0.032(2) 0.033(2) -0.0069(19) -0.0088(19) -0.003(2) C907 0.036(3) 0.031(3) 0.035(3) 0.001(2) -0.005(2) -0.006(2) C908 0.033(3) 0.028(3) 0.033(3) -0.001(2) -0.007(2) -0.005(2) C909 0.033(3) 0.028(3) 0.034(3) -0.006(2) -0.008(2) -0.001(2) C910 0.032(3) 0.028(3) 0.032(3) -0.008(2) -0.005(2) -0.001(2) C911 0.039(3) 0.038(3) 0.040(3) -0.010(2) -0.003(2) 0.000(2) C912 0.041(3) 0.038(3) 0.037(3) -0.006(2) -0.003(2) -0.003(2) C913 0.030(3) 0.032(3) 0.033(3) 0.000(2) -0.006(2) -0.007(2) C914 0.025(3) 0.031(3) 0.033(3) -0.003(2) -0.006(2) -0.005(2) C915 0.033(3) 0.033(3) 0.038(3) -0.005(2) -0.011(2) 0.000(2) C916 0.032(3) 0.031(3) 0.034(3) -0.006(2) -0.013(2) 0.000(2) C917 0.039(3) 0.037(3) 0.038(3) -0.007(2) -0.007(2) -0.002(2) C918 0.041(3) 0.036(3) 0.035(3) -0.005(2) -0.004(2) -0.004(2) Cs3 0.0406(4) 0.0304(3) 0.0314(3) -0.0066(3) -0.0030(3) -0.0084(3) C301 0.046(3) 0.041(3) 0.041(3) -0.005(2) -0.009(2) -0.004(2) N301 0.039(3) 0.033(3) 0.032(3) -0.006(2) -0.009(2) -0.003(2) O301 0.035(2) 0.032(2) 0.035(2) -0.0021(19) -0.0036(19) -0.0094(19) C302 0.039(3) 0.032(3) 0.034(3) -0.002(2) -0.005(2) -0.007(2) N302 0.043(3) 0.042(3) 0.040(3) -0.006(2) -0.012(2) -0.002(2) O302 0.040(3) 0.043(3) 0.037(3) -0.006(2) -0.007(2) -0.005(2) C303 0.050(4) 0.051(4) 0.047(4) -0.006(2) -0.006(2) -0.009(2) O303 0.036(2) 0.035(2) 0.031(2) -0.0056(19) -0.0049(19) -0.0030(19) C304 0.035(3) 0.042(3) 0.035(3) -0.005(2) -0.008(2) -0.006(2) O304 0.047(3) 0.039(3) 0.049(3) -0.008(2) -0.011(2) -0.005(2) C305 0.056(4) 0.059(4) 0.054(4) -0.010(2) -0.010(2) -0.004(2) O305 0.031(2) 0.032(2) 0.030(2) -0.0023(18) -0.0110(18) -0.0030(19) C306 0.046(3) 0.045(3) 0.042(3) -0.007(2) -0.010(2) -0.001(2) O306 0.038(2) 0.032(2) 0.030(2) -0.0063(19) -0.0054(19) -0.0032(19) C307 0.037(3) 0.038(3) 0.034(3) -0.008(2) -0.011(2) -0.001(2) C308 0.050(4) 0.052(4) 0.049(4) -0.011(2) -0.009(2) -0.005(2) C309 0.039(3) 0.038(3) 0.037(3) -0.004(2) -0.004(2) -0.007(2) C310 0.039(3) 0.038(3) 0.039(3) -0.003(2) -0.006(2) -0.009(2) C311 0.049(4) 0.042(3) 0.045(3) -0.007(2) -0.009(2) -0.007(2) C312 0.043(3) 0.040(3) 0.039(3) -0.007(2) -0.010(2) -0.003(2) C313 0.030(3) 0.025(3) 0.025(3) -0.005(2) -0.009(2) -0.001(2) C314 0.033(3) 0.032(3) 0.029(3) -0.006(2) -0.007(2) -0.003(2) C315 0.037(3) 0.035(3) 0.033(3) -0.006(2) -0.010(2) -0.003(2) C316 0.046(3) 0.047(4) 0.042(3) -0.006(2) -0.010(2) -0.003(2) C317 0.046(4) 0.043(4) 0.044(4) -0.004(2) -0.009(2) -0.006(2) C318 0.055(4) 0.050(4) 0.051(4) -0.008(2) -0.012(2) -0.003(2) Cs6 0.0092(2) 0.0066(2) 0.0195(2) 0.00016(17) -0.00657(17) 0.00099(17) C601 0.012(2) 0.014(2) 0.017(2) 0.0025(18) 0.0008(18) -0.0034(19) N601 0.013(2) 0.009(2) 0.011(2) -0.0006(16) 0.0025(16) 0.0008(17) O601 0.022(2) 0.015(2) 0.024(2) -0.0031(17) -0.0037(17) -0.0061(17) C602 0.018(2) 0.015(2) 0.022(2) -0.0015(19) -0.0062(19) -0.0036(19) N602 0.020(2) 0.017(2) 0.022(2) 0.0011(18) -0.0041(18) -0.0070(19) O602 0.027(2) 0.027(2) 0.022(2) -0.0031(17) -0.0061(17) -0.0084(18) C603 0.025(3) 0.023(3) 0.026(3) -0.008(2) -0.006(2) -0.003(2) O603 0.018(2) 0.019(2) 0.021(2) -0.0053(16) -0.0051(16) 0.0022(17) C604 0.028(3) 0.030(3) 0.025(3) -0.008(2) -0.008(2) -0.005(2) O604 0.031(2) 0.024(2) 0.031(2) -0.0052(18) -0.0091(18) -0.0056(19) C605 0.038(3) 0.038(3) 0.033(3) -0.004(2) -0.007(2) -0.004(2) O605 0.019(2) 0.016(2) 0.019(2) -0.0010(16) -0.0124(16) -0.0008(17) C606 0.028(3) 0.032(3) 0.027(3) 0.001(2) -0.002(2) -0.007(2) O606 0.024(2) 0.026(2) 0.034(2) -0.0008(18) -0.0096(18) -0.0019(18) C607 0.026(3) 0.025(3) 0.023(3) -0.003(2) 0.002(2) 0.000(2) C608 0.024(3) 0.026(3) 0.028(3) -0.006(2) -0.001(2) 0.001(2) C609 0.031(3) 0.028(3) 0.032(3) -0.008(2) -0.009(2) 0.004(2) C610 0.027(3) 0.023(3) 0.027(3) -0.005(2) -0.009(2) 0.001(2) C611 0.028(3) 0.024(3) 0.030(3) 0.000(2) -0.010(2) -0.005(2) C612 0.028(3) 0.026(3) 0.031(3) 0.004(2) -0.007(2) -0.006(2) C613 0.023(3) 0.015(2) 0.017(2) 0.0018(18) -0.0026(19) -0.001(2) C614 0.020(2) 0.015(2) 0.015(2) -0.0012(18) -0.0060(18) 0.0005(19) C615 0.017(2) 0.016(2) 0.020(2) -0.0018(18) -0.0100(19) -0.0015(19) C616 0.023(3) 0.025(3) 0.033(3) -0.004(2) -0.012(2) -0.001(2) C617 0.034(3) 0.039(3) 0.039(3) -0.005(2) -0.008(2) -0.004(2) C618 0.033(3) 0.036(3) 0.039(3) -0.002(2) -0.004(2) -0.008(2) Cs4 0.0196(3) 0.0212(3) 0.0274(3) -0.0010(2) -0.0077(2) -0.0035(2) C401 0.030(3) 0.022(3) 0.024(3) -0.002(2) -0.008(2) -0.002(2) N401 0.034(3) 0.029(3) 0.025(2) -0.0049(19) -0.0113(19) -0.002(2) O401 0.035(3) 0.035(2) 0.035(2) -0.0032(19) -0.0062(19) -0.0100(19) C402 0.038(3) 0.033(3) 0.034(3) -0.001(2) -0.008(2) -0.004(2) N402 0.032(3) 0.027(3) 0.027(3) -0.0055(19) -0.0101(19) 0.000(2) O402 0.025(2) 0.029(2) 0.023(2) -0.0034(17) -0.0076(17) -0.0036(18) C403 0.025(3) 0.029(3) 0.023(3) -0.002(2) -0.004(2) -0.010(2) O403 0.030(2) 0.030(2) 0.026(2) -0.0043(18) -0.0058(18) -0.0067(19) C404 0.026(3) 0.033(3) 0.029(3) -0.002(2) -0.006(2) -0.005(2) O404 0.031(2) 0.029(2) 0.036(2) -0.0026(18) -0.0088(18) -0.0092(19) C405 0.023(3) 0.030(3) 0.021(3) -0.003(2) -0.0060(19) 0.002(2) O405 0.030(2) 0.029(2) 0.030(2) -0.0028(18) -0.0129(18) -0.0024(19) C406 0.027(3) 0.027(3) 0.025(3) -0.003(2) -0.008(2) 0.001(2) O406 0.032(2) 0.028(2) 0.025(2) -0.0040(18) -0.0076(18) 0.0010(19) C407 0.035(3) 0.038(3) 0.033(3) -0.009(2) -0.012(2) 0.000(2) C408 0.024(3) 0.028(3) 0.021(3) -0.005(2) -0.0048(19) -0.003(2) C409 0.047(4) 0.046(4) 0.044(3) -0.004(2) -0.004(2) -0.007(2) C410 0.042(3) 0.040(3) 0.039(3) -0.005(2) -0.007(2) -0.008(2) C411 0.035(3) 0.026(3) 0.031(3) -0.004(2) -0.009(2) -0.007(2) C412 0.031(3) 0.027(3) 0.028(3) -0.007(2) -0.010(2) -0.002(2) C413 0.046(3) 0.043(3) 0.043(3) -0.008(2) -0.011(2) -0.004(2) C414 0.032(3) 0.031(3) 0.028(3) -0.005(2) -0.008(2) -0.006(2) C415 0.022(3) 0.024(3) 0.022(3) -0.004(2) -0.0078(19) -0.002(2) C416 0.026(3) 0.025(3) 0.020(3) -0.0016(19) -0.0066(19) -0.001(2) C417 0.036(3) 0.032(3) 0.034(3) -0.002(2) -0.011(2) -0.004(2) C418 0.038(3) 0.032(3) 0.033(3) -0.004(2) -0.012(2) -0.001(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 -1 -1 0.0691 0 1 1 0.0816 0 0 -1 0.0167 0 0 1 0.0485 -1 0 -1 0.1803 1 0 1 0.2060 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N801 V8 N803 87.7(3) . . ? N801 V8 N805 149.2(4) . . ? N801 V8 N807 86.2(3) . . ? O801 V8 N801 105.5(3) . . ? O801 V8 N803 105.6(3) . . ? O801 V8 N805 105.3(3) . . ? O801 V8 N807 105.8(3) . . ? N803 V8 N805 84.9(3) . . ? N803 V8 N807 148.5(4) . . ? N807 V8 N805 84.7(3) . . ? N801 C801 C802 112.8(8) . . ? N801 C801 N808 128.0(8) . . ? C802 C801 N808 119.0(8) . . ? C801 N801 V8 127.3(6) . . ? C801 N801 C808 106.4(7) . . ? C808 N801 V8 124.4(6) . . ? C801 C802 C803 136.1(9) . . ? C801 C802 C807 103.8(8) . . ? C803 C802 C807 119.9(9) . . ? C809 N802 C808 123.2(9) . . ? C802 C803 H803 120.4 . . ? C804 C803 C802 119.2(10) . . ? C804 C803 H803 120.4 . . ? C809 N803 V8 122.0(6) . . ? C816 N803 V8 126.1(6) . . ? C816 N803 C809 107.8(7) . . ? C803 C804 H804 119.5 . . ? C803 C804 C805 121.1(11) . . ? C805 C804 H804 119.5 . . ? C816 N804 C817 124.8(8) . . ? C804 C805 H805 118.9 . . ? C806 C805 C804 122.2(10) . . ? C806 C805 H805 118.9 . . ? C817 N805 V8 124.2(6) . . ? C824 N805 V8 126.1(6) . . ? C824 N805 C817 108.0(7) . . ? C805 C806 H806 120.7 . . ? C805 C806 C807 118.6(10) . . ? C807 C806 H806 120.7 . . ? C825 N806 C824 121.5(7) . . ? C802 C807 C806 119.0(8) . . ? C808 C807 C802 107.2(8) . . ? C808 C807 C806 133.8(9) . . ? C825 N807 V8 126.3(6) . . ? C825 N807 C832 108.8(7) . . ? C832 N807 V8 123.2(6) . . ? N801 C808 C807 109.6(8) . . ? N802 C808 N801 126.9(9) . . ? N802 C808 C807 123.4(9) . . ? C832 N808 C801 119.8(7) . . ? N802 C809 N803 128.1(9) . . ? N802 C809 C810 124.3(9) . . ? N803 C809 C810 107.6(8) . . ? C811 C810 C809 129.9(10) . . ? C811 C810 C815 121.3(9) . . ? C815 C810 C809 108.7(9) . . ? C810 C811 H811 121.4 . . ? C812 C811 C810 117.2(10) . . ? C812 C811 H811 121.4 . . ? C811 C812 H812 119.7 . . ? C813 C812 C811 120.6(10) . . ? C813 C812 H812 119.7 . . ? C812 C813 H813 119.0 . . ? C812 C813 C814 122.0(9) . . ? C814 C813 H813 119.0 . . ? C813 C814 H814 122.0 . . ? C815 C814 C813 115.9(9) . . ? C815 C814 H814 122.0 . . ? C810 C815 C816 104.1(8) . . ? C814 C815 C810 122.5(9) . . ? C814 C815 C816 133.3(9) . . ? N803 C816 C815 111.7(7) . . ? N804 C816 N803 128.3(8) . . ? N804 C816 C815 120.0(8) . . ? N804 C817 N805 124.7(8) . . ? N804 C817 C818 128.6(8) . . ? C818 C817 N805 106.3(7) . . ? C817 C818 C819 132.3(8) . . ? C817 C818 C823 109.1(8) . . ? C819 C818 C823 118.4(8) . . ? C818 C819 H819 119.9 . . ? C820 C819 C818 120.2(8) . . ? C820 C819 H819 119.9 . . ? C819 C820 H820 119.9 . . ? C819 C820 C821 120.3(8) . . ? C821 C820 H820 119.9 . . ? C820 C821 H821 119.7 . . ? C822 C821 C820 120.5(8) . . ? C822 C821 H821 119.7 . . ? C821 C822 H822 120.5 . . ? C823 C822 C821 118.9(8) . . ? C823 C822 H822 120.5 . . ? C822 C823 C818 121.6(8) . . ? C822 C823 C824 131.9(8) . . ? C824 C823 C818 106.4(8) . . ? N805 C824 N806 125.9(8) . . ? N805 C824 C823 109.9(8) . . ? N806 C824 C823 124.1(8) . . ? N806 C825 N807 130.0(8) . . ? N806 C825 C826 120.7(8) . . ? N807 C825 C826 109.2(7) . . ? C827 C826 C825 132.4(8) . . ? C827 C826 C831 121.6(8) . . ? C831 C826 C825 105.9(8) . . ? C826 C827 H827 120.8 . . ? C826 C827 C828 118.3(8) . . ? C828 C827 H827 120.8 . . ? C827 C828 H828 119.6 . . ? C827 C828 C829 120.8(8) . . ? C829 C828 H828 119.6 . . ? C828 C829 H829 120.2 . . ? C830 C829 C828 119.7(9) . . ? C830 C829 H829 120.2 . . ? C829 C830 H830 120.1 . . ? C829 C830 C831 119.8(10) . . ? C831 C830 H830 120.1 . . ? C826 C831 C830 119.1(9) . . ? C826 C831 C832 110.7(8) . . ? C830 C831 C832 130.1(9) . . ? N807 C832 C831 105.3(7) . . ? N808 C832 N807 129.0(8) . . ? N808 C832 C831 125.6(8) . . ? N501 V5 N505 147.1(3) . . ? O501 V5 N501 105.4(3) . . ? O501 V5 N503 105.5(3) . . ? O501 V5 N505 107.5(3) . . ? O501 V5 N507 104.9(3) . . ? N503 V5 N501 86.0(3) . . ? N503 V5 N505 85.7(3) . . ? N503 V5 N507 149.6(3) . . ? N507 V5 N501 85.6(3) . . ? N507 V5 N505 85.6(3) . . ? N501 C501 C502 109.6(7) . . ? N508 C501 N501 126.7(7) . . ? N508 C501 C502 123.6(8) . . ? C501 N501 V5 125.3(6) . . ? C501 N501 C508 108.1(7) . . ? C508 N501 V5 122.6(5) . . ? C501 C502 C503 130.1(8) . . ? C507 C502 C501 107.0(7) . . ? C507 C502 C503 122.8(8) . . ? C509 N502 C508 121.7(7) . . ? C502 C503 H503 121.8 . . ? C504 C503 C502 116.4(8) . . ? C504 C503 H503 121.8 . . ? C509 N503 V5 122.8(5) . . ? C509 N503 C516 109.6(7) . . ? C516 N503 V5 126.3(5) . . ? C503 C504 H504 119.1 . . ? C503 C504 C505 121.8(8) . . ? C505 C504 H504 119.1 . . ? C516 N504 C517 124.0(7) . . ? C516 N504 Cs4 93.4(5) . . ? C517 N504 Cs4 78.3(4) . . ? C504 C505 H505 120.0 . . ? C506 C505 C504 120.0(9) . . ? C506 C505 H505 120.0 . . ? V5 N505 Cs4 107.1(2) . . ? C517 N505 V5 125.2(5) . . ? C517 N505 Cs4 64.2(4) . . ? C524 N505 V5 124.4(5) . . ? C524 N505 C517 108.8(6) . . ? C524 N505 Cs4 107.2(4) . . ? C505 C506 H506 120.0 . . ? C505 C506 C507 120.1(9) . . ? C507 C506 H506 120.0 . . ? C525 N506 C524 121.9(8) . . ? C502 C507 C506 118.9(8) . . ? C502 C507 C508 108.7(7) . . ? C506 C507 C508 132.4(8) . . ? C525 N507 V5 124.1(5) . . ? C532 N507 V5 125.4(5) . . ? C532 N507 C525 109.5(7) . . ? N502 C508 N501 127.4(8) . . ? N502 C508 C507 125.9(8) . . ? C507 C508 N501 106.6(7) . . ? C532 N508 C501 121.4(7) . . ? N502 C509 N503 130.6(8) . . ? N502 C509 C510 120.2(7) . . ? N503 C509 C510 109.1(7) . . ? C511 C510 C509 132.8(8) . . ? C511 C510 C515 122.2(8) . . ? C515 C510 C509 104.9(7) . . ? C510 C511 H511 121.0 . . ? C510 C511 C512 118.0(8) . . ? C512 C511 H511 121.0 . . ? C511 C512 H512 119.8 . . ? C513 C512 C511 120.4(9) . . ? C513 C512 H512 119.8 . . ? C512 C513 H513 119.2 . . ? C514 C513 C512 121.5(9) . . ? C514 C513 H513 119.2 . . ? C513 C514 H514 121.4 . . ? C513 C514 C515 117.2(8) . . ? C515 C514 H514 121.4 . . ? C510 C515 C516 108.0(7) . . ? C514 C515 C510 120.5(8) . . ? C514 C515 C516 131.4(8) . . ? N503 C516 C515 108.1(7) . . ? N503 C516 Cs4 97.2(4) . . ? N504 C516 N503 127.6(8) . . ? N504 C516 C515 124.2(8) . . ? N504 C516 Cs4 66.5(4) . . ? C515 C516 Cs4 112.3(5) . . ? N504 C517 N505 127.6(7) . . ? N504 C517 C518 124.0(7) . . ? N504 C517 Cs4 79.0(5) . . ? N505 C517 C518 108.3(7) . . ? N505 C517 Cs4 94.7(4) . . ? C518 C517 Cs4 95.8(5) . . ? C517 C518 C519 133.9(8) . . ? C517 C518 Cs4 62.7(4) . . ? C519 C518 Cs4 102.5(5) . . ? C523 C518 C517 108.0(7) . . ? C523 C518 C519 118.1(7) . . ? C523 C518 Cs4 106.0(5) . . ? C518 C519 H519 120.0 . . ? C520 C519 C518 120.0(8) . . ? C520 C519 H519 120.0 . . ? C519 C520 H520 119.7 . . ? C519 C520 C521 120.6(8) . . ? C521 C520 H520 119.7 . . ? C520 C521 H521 119.3 . . ? C522 C521 C520 121.4(8) . . ? C522 C521 H521 119.3 . . ? C521 C522 H522 121.4 . . ? C521 C522 C523 117.1(8) . . ? C523 C522 H522 121.4 . . ? C518 C523 C522 122.6(8) . . ? C518 C523 C524 105.7(7) . . ? C522 C523 C524 131.7(8) . . ? N505 C524 N506 127.5(7) . . ? N505 C524 C523 109.1(7) . . ? N506 C524 C523 123.1(8) . . ? N506 C525 N507 129.5(8) . . ? N506 C525 C526 123.5(8) . . ? N507 C525 C526 107.0(7) . . ? C527 C526 C525 130.1(8) . . ? C531 C526 C525 109.3(8) . . ? C531 C526 C527 120.6(9) . . ? C526 C527 H527 121.3 . . ? C528 C527 C526 117.4(9) . . ? C528 C527 H527 121.3 . . ? C527 C528 H528 119.5 . . ? C527 C528 C529 121.0(10) . . ? C529 C528 H528 119.5 . . ? C528 C529 H529 119.3 . . ? C528 C529 C530 121.5(9) . . ? C530 C529 H529 119.3 . . ? C529 C530 H530 122.1 . . ? C531 C530 C529 115.8(8) . . ? C531 C530 H530 122.1 . . ? C526 C531 C532 105.3(7) . . ? C530 C531 C526 123.6(9) . . ? C530 C531 C532 131.1(8) . . ? N507 C532 C531 108.9(7) . . ? N508 C532 N507 129.8(8) . . ? N508 C532 C531 121.3(7) . . ? N201 V2 N203 86.3(3) . . ? N201 V2 N205 152.2(3) . . ? N201 V2 N207 87.9(3) . . ? O201 V2 N201 104.0(3) . . ? O201 V2 N203 105.0(3) . . ? O201 V2 N205 103.8(3) . . ? O201 V2 N207 104.2(3) . . ? N203 V2 N205 86.6(3) . . ? N203 V2 N207 150.7(3) . . ? N207 V2 N205 85.4(3) . . ? N201 C201 C202 109.0(8) . . ? N208 C201 N201 126.9(9) . . ? N208 C201 C202 123.9(9) . . ? C201 N201 V2 126.7(6) . . ? C208 N201 V2 127.1(6) . . ? C208 N201 C201 105.6(8) . . ? C203 C202 C201 132.0(9) . . ? C207 C202 C201 109.1(8) . . ? C207 C202 C203 118.9(9) . . ? C208 N202 C209 120.7(8) . . ? C202 C203 H203 120.0 . . ? C204 C203 C202 120.1(10) . . ? C204 C203 H203 120.0 . . ? C209 N203 V2 125.1(6) . . ? C216 N203 V2 128.7(6) . . ? C216 N203 C209 105.9(7) . . ? C203 C204 H204 119.5 . . ? C203 C204 C205 121.0(10) . . ? C205 C204 H204 119.5 . . ? C216 N204 Cs3 77.5(5) . . ? C217 N204 C216 120.2(8) . . ? C217 N204 Cs3 93.2(5) . . ? C204 C205 H205 120.0 . . ? C206 C205 C204 119.9(10) . . ? C206 C205 H205 120.0 . . ? C217 N205 V2 125.3(6) . . ? C224 N205 V2 126.3(6) . . ? C224 N205 C217 107.1(8) . . ? C205 C206 H206 120.9 . . ? C207 C206 C205 118.3(10) . . ? C207 C206 H206 120.9 . . ? C224 N206 C225 122.2(8) . . ? C202 C207 C208 103.9(8) . . ? C206 C207 C202 121.4(9) . . ? C206 C207 C208 134.5(9) . . ? C225 N207 V2 126.4(6) . . ? C225 N207 C232 106.6(7) . . ? C232 N207 V2 125.0(6) . . ? N201 C208 C207 112.4(8) . . ? N202 C208 N201 127.4(9) . . ? N202 C208 C207 119.4(9) . . ? C201 N208 C232 123.2(9) . . ? N202 C209 N203 127.8(8) . . ? N202 C209 C210 121.7(9) . . ? C210 C209 N203 110.5(9) . . ? C209 C210 C211 134.9(10) . . ? C209 C210 C215 107.6(9) . . ? C211 C210 C215 117.5(9) . . ? C210 C211 H211 119.6 . . ? C212 C211 C210 120.8(11) . . ? C212 C211 H211 119.6 . . ? C211 C212 H212 119.8 . . ? C211 C212 C213 120.5(11) . . ? C213 C212 H212 119.8 . . ? C212 C213 H213 119.4 . . ? C214 C213 C212 121.3(11) . . ? C214 C213 H213 119.4 . . ? C213 C214 H214 121.2 . . ? C215 C214 C213 117.5(11) . . ? C215 C214 H214 121.2 . . ? C210 C215 Cs3 103.9(6) . . ? C214 C215 C210 122.0(9) . . ? C214 C215 C216 133.1(10) . . ? C214 C215 Cs3 102.4(7) . . ? C216 C215 C210 104.9(8) . . ? C216 C215 Cs3 61.3(5) . . ? N203 C216 C215 111.1(9) . . ? N203 C216 Cs3 96.0(5) . . ? N204 C216 N203 125.9(8) . . ? N204 C216 C215 122.9(9) . . ? N204 C216 Cs3 79.2(5) . . ? C215 C216 Cs3 97.6(6) . . ? N204 C217 N205 130.7(9) . . ? N204 C217 C218 121.5(9) . . ? N204 C217 Cs3 66.4(5) . . ? N205 C217 C218 107.7(8) . . ? N205 C217 Cs3 95.3(5) . . ? C218 C217 Cs3 112.1(6) . . ? C219 C218 C217 131.6(10) . . ? C223 C218 C217 107.6(9) . . ? C223 C218 C219 120.8(10) . . ? C218 C219 H219 120.3 . . ? C218 C219 C220 119.4(10) . . ? C220 C219 H219 120.3 . . ? C219 C220 H220 119.7 . . ? C221 C220 C219 120.5(11) . . ? C221 C220 H220 119.7 . . ? C220 C221 H221 119.9 . . ? C222 C221 C220 120.3(12) . . ? C222 C221 H221 119.9 . . ? C221 C222 H222 120.8 . . ? C221 C222 C223 118.5(10) . . ? C223 C222 H222 120.8 . . ? C218 C223 C222 120.2(10) . . ? C218 C223 C224 109.4(9) . . ? C224 C223 C222 130.3(9) . . ? N206 C224 N205 125.7(9) . . ? N206 C224 C223 126.0(9) . . ? C223 C224 N205 108.2(8) . . ? N207 C225 N206 126.6(8) . . ? N207 C225 C226 113.5(8) . . ? C226 C225 N206 119.9(8) . . ? C225 C226 C231 102.7(8) . . ? C227 C226 C225 136.4(9) . . ? C227 C226 C231 120.9(9) . . ? C226 C227 H227 121.0 . . ? C226 C227 C228 118.0(9) . . ? C228 C227 H227 121.0 . . ? C227 C228 H228 118.9 . . ? C229 C228 C227 122.3(9) . . ? C229 C228 H228 118.9 . . ? C228 C229 H229 119.5 . . ? C228 C229 C230 120.9(10) . . ? C230 C229 H229 119.5 . . ? C229 C230 H230 119.2 . . ? C229 C230 C231 121.5(9) . . ? C231 C230 H230 119.2 . . ? C230 C231 C226 116.2(8) . . ? C232 C231 C226 107.4(8) . . ? C232 C231 C230 136.4(9) . . ? N208 C232 N207 127.3(8) . . ? N208 C232 C231 122.9(9) . . ? C231 C232 N207 109.7(8) . . ? O101 Cs1 O102 61.59(19) . . ? O101 Cs1 O103 95.54(19) . . ? O101 Cs1 O104 113.49(19) . . ? O101 Cs1 O106 146.8(2) . . ? O102 Cs1 O103 138.11(19) . . ? O102 Cs1 O104 96.56(19) . . ? O102 Cs1 O106 101.96(19) . . ? O103 Cs1 O104 58.78(19) . . ? O103 Cs1 O106 113.17(19) . . ? O104 Cs1 O106 96.17(19) . . ? O105 Cs1 O101 104.3(2) . . ? O105 Cs1 O102 123.9(2) . . ? O105 Cs1 O103 94.4(2) . . ? O105 Cs1 O104 134.6(2) . . ? O105 Cs1 O106 59.0(2) . . ? Cs1 C101 H10A 96.2 . . ? Cs1 C101 H10B 153.9 . . ? H10A C101 H10B 107.4 . . ? N101 C101 Cs1 52.1(5) . . ? N101 C101 H10A 108.3 . . ? N101 C101 H10B 108.3 . . ? C102 C101 Cs1 73.5(6) . . ? C102 C101 H10A 108.3 . . ? C102 C101 H10B 108.3 . . ? C102 C101 N101 116.1(9) . . ? C101 N101 Cs1 104.3(6) . . ? C107 N101 Cs1 108.6(5) . . ? C107 N101 C101 111.3(8) . . ? C107 N101 C113 118.2(8) . . ? C113 N101 Cs1 104.9(6) . . ? C113 N101 C101 108.6(8) . . ? C102 O101 Cs1 111.3(6) . . ? C102 O101 C103 114.1(7) . . ? C103 O101 Cs1 110.1(5) . . ? Cs1 C102 H10C 157.2 . . ? Cs1 C102 H10D 84.5 . . ? C101 C102 Cs1 83.2(6) . . ? C101 C102 H10C 109.3 . . ? C101 C102 H10D 109.3 . . ? O101 C102 Cs1 47.9(4) . . ? O101 C102 C101 111.6(8) . . ? O101 C102 H10C 109.3 . . ? O101 C102 H10D 109.3 . . ? H10C C102 H10D 108.0 . . ? C106 N102 Cs1 107.0(5) . . ? C106 N102 C112 110.8(8) . . ? C112 N102 Cs1 108.6(6) . . ? C118 N102 Cs1 108.1(5) . . ? C118 N102 C106 110.7(8) . . ? C118 N102 C112 111.5(8) . . ? C104 O102 Cs1 106.5(5) . . ? C104 O102 C105 110.6(7) . . ? C105 O102 Cs1 111.3(5) . . ? Cs1 C103 H10E 91.3 . . ? Cs1 C103 H10F 155.4 . . ? O101 C103 Cs1 48.2(4) . . ? O101 C103 H10E 109.3 . . ? O101 C103 H10F 109.3 . . ? O101 C103 C104 111.7(8) . . ? H10E C103 H10F 107.9 . . ? C104 C103 Cs1 77.1(5) . . ? C104 C103 H10E 109.3 . . ? C104 C103 H10F 109.3 . . ? C108 O103 Cs1 113.2(6) . . ? C108 O103 C109 109.9(8) . . ? C109 O103 Cs1 110.6(6) . . ? Cs1 C104 H10G 83.5 . . ? Cs1 C104 H10H 161.2 . . ? O102 C104 Cs1 51.8(4) . . ? O102 C104 C103 110.5(8) . . ? O102 C104 H10G 109.6 . . ? O102 C104 H10H 109.6 . . ? C103 C104 Cs1 79.0(5) . . ? C103 C104 H10G 109.6 . . ? C103 C104 H10H 109.6 . . ? H10G C104 H10H 108.1 . . ? C110 O104 Cs1 112.3(5) . . ? C110 O104 C111 113.5(7) . . ? C111 O104 Cs1 112.0(5) . . ? Cs1 C105 H10I 156.9 . . ? Cs1 C105 H10J 87.4 . . ? O102 C105 Cs1 47.8(4) . . ? O102 C105 H10I 109.6 . . ? O102 C105 H10J 109.6 . . ? O102 C105 C106 110.4(8) . . ? H10I C105 H10J 108.1 . . ? C106 C105 Cs1 79.7(6) . . ? C106 C105 H10I 109.6 . . ? C106 C105 H10J 109.6 . . ? C114 O105 Cs1 118.0(6) . . ? C115 O105 Cs1 117.8(6) . . ? C115 O105 C114 114.7(8) . . ? Cs1 C106 H10K 156.9 . . ? Cs1 C106 H10L 91.0 . . ? N102 C106 Cs1 51.0(4) . . ? N102 C106 C105 115.1(9) . . ? N102 C106 H10K 108.5 . . ? N102 C106 H10L 108.5 . . ? C105 C106 Cs1 77.3(6) . . ? C105 C106 H10K 108.5 . . ? C105 C106 H10L 108.5 . . ? H10K C106 H10L 107.5 . . ? C116 O106 Cs1 105.4(6) . . ? C117 O106 Cs1 106.4(6) . . ? C117 O106 C116 113.5(8) . . ? Cs1 C107 H10M 154.7 . . ? Cs1 C107 H10N 93.5 . . ? N101 C107 Cs1 50.2(5) . . ? N101 C107 H10M 108.1 . . ? N101 C107 H10N 108.1 . . ? N101 C107 C108 117.0(9) . . ? H10M C107 H10N 107.3 . . ? C108 C107 Cs1 77.9(6) . . ? C108 C107 H10M 108.1 . . ? C108 C107 H10N 108.1 . . ? Cs1 C108 H10O 156.1 . . ? Cs1 C108 H10P 87.9 . . ? O103 C108 Cs1 46.8(4) . . ? O103 C108 C107 109.5(8) . . ? O103 C108 H10O 109.8 . . ? O103 C108 H10P 109.8 . . ? C107 C108 Cs1 79.6(6) . . ? C107 C108 H10O 109.8 . . ? C107 C108 H10P 109.8 . . ? H10O C108 H10P 108.2 . . ? Cs1 C109 H10Q 86.4 . . ? Cs1 C109 H10R 157.8 . . ? O103 C109 Cs1 48.6(5) . . ? O103 C109 H10Q 109.5 . . ? O103 C109 H10R 109.5 . . ? O103 C109 C110 110.6(9) . . ? H10Q C109 H10R 108.1 . . ? C110 C109 Cs1 79.9(6) . . ? C110 C109 H10Q 109.5 . . ? C110 C109 H10R 109.5 . . ? Cs1 C110 H11A 92.2 . . ? Cs1 C110 H11B 154.4 . . ? O104 C110 Cs1 47.5(4) . . ? O104 C110 C109 111.8(8) . . ? O104 C110 H11A 109.3 . . ? O104 C110 H11B 109.3 . . ? C109 C110 Cs1 77.2(6) . . ? C109 C110 H11A 109.3 . . ? C109 C110 H11B 109.3 . . ? H11A C110 H11B 107.9 . . ? Cs1 C111 H11C 157.0 . . ? Cs1 C111 H11D 86.8 . . ? O104 C111 Cs1 47.7(4) . . ? O104 C111 H11C 109.7 . . ? O104 C111 H11D 109.7 . . ? O104 C111 C112 109.9(8) . . ? H11C C111 H11D 108.2 . . ? C112 C111 Cs1 80.0(6) . . ? C112 C111 H11C 109.7 . . ? C112 C111 H11D 109.7 . . ? Cs1 C112 H11E 154.8 . . ? Cs1 C112 H11F 93.3 . . ? N102 C112 Cs1 49.7(5) . . ? N102 C112 C111 115.2(9) . . ? N102 C112 H11E 108.5 . . ? N102 C112 H11F 108.5 . . ? C111 C112 Cs1 76.9(6) . . ? C111 C112 H11E 108.5 . . ? C111 C112 H11F 108.5 . . ? H11E C112 H11F 107.5 . . ? Cs1 C113 H11G 84.5 . . ? Cs1 C113 H11H 161.0 . . ? N101 C113 Cs1 52.6(5) . . ? N101 C113 H11G 108.7 . . ? N101 C113 H11H 108.7 . . ? H11G C113 H11H 107.6 . . ? C114 C113 Cs1 80.0(6) . . ? C114 C113 N101 114.2(9) . . ? C114 C113 H11G 108.7 . . ? C114 C113 H11H 108.7 . . ? Cs1 C114 H11I 96.7 . . ? Cs1 C114 H11J 148.8 . . ? O105 C114 Cs1 42.1(4) . . ? O105 C114 H11I 109.8 . . ? O105 C114 H11J 109.8 . . ? C113 C114 Cs1 77.6(6) . . ? C113 C114 O105 109.5(9) . . ? C113 C114 H11I 109.8 . . ? C113 C114 H11J 109.8 . . ? H11I C114 H11J 108.2 . . ? Cs1 C115 H11K 148.7 . . ? Cs1 C115 H11L 97.2 . . ? O105 C115 Cs1 42.4(5) . . ? O105 C115 H11K 109.8 . . ? O105 C115 H11L 109.8 . . ? H11K C115 H11L 108.2 . . ? C116 C115 Cs1 76.8(6) . . ? C116 C115 O105 109.4(9) . . ? C116 C115 H11K 109.8 . . ? C116 C115 H11L 109.8 . . ? Cs1 C116 H11M 161.2 . . ? Cs1 C116 H11N 82.3 . . ? O106 C116 Cs1 52.3(4) . . ? O106 C116 H11M 109.0 . . ? O106 C116 H11N 109.0 . . ? C115 C116 Cs1 81.4(6) . . ? C115 C116 O106 113.1(9) . . ? C115 C116 H11M 109.0 . . ? C115 C116 H11N 109.0 . . ? H11M C116 H11N 107.8 . . ? Cs1 C117 H11O 161.2 . . ? Cs1 C117 H11P 81.0 . . ? O106 C117 Cs1 52.0(5) . . ? O106 C117 H11O 109.2 . . ? O106 C117 H11P 109.2 . . ? O106 C117 C118 111.9(9) . . ? H11O C117 H11P 107.9 . . ? C118 C117 Cs1 82.1(6) . . ? C118 C117 H11O 109.2 . . ? C118 C117 H11P 109.2 . . ? Cs1 C118 H11Q 153.2 . . ? Cs1 C118 H11R 96.1 . . ? N102 C118 Cs1 50.2(4) . . ? N102 C118 C117 115.3(8) . . ? N102 C118 H11Q 108.4 . . ? N102 C118 H11R 108.4 . . ? C117 C118 Cs1 74.7(6) . . ? C117 C118 H11Q 108.4 . . ? C117 C118 H11R 108.4 . . ? H11Q C118 H11R 107.5 . . ? O701 Cs7 O702 59.45(17) . . ? O701 Cs7 O703 94.08(17) . . ? O701 Cs7 O704 136.74(17) . . ? O701 Cs7 O705 103.22(17) . . ? O701 Cs7 O706 123.59(18) . . ? O702 Cs7 O703 114.39(16) . . ? O702 Cs7 O705 146.43(16) . . ? O704 Cs7 O702 98.42(16) . . ? O704 Cs7 O703 59.56(16) . . ? O704 Cs7 O705 111.70(17) . . ? O704 Cs7 O706 96.23(17) . . ? O705 Cs7 O703 94.12(17) . . ? O706 Cs7 O702 103.27(17) . . ? O706 Cs7 O703 137.03(17) . . ? O706 Cs7 O705 60.27(17) . . ? Cs7 C701 H70A 92.3 . . ? Cs7 C701 H70B 155.6 . . ? H70A C701 H70B 107.2 . . ? N701 C701 Cs7 50.6(4) . . ? N701 C701 H70A 107.9 . . ? N701 C701 H70B 107.9 . . ? N701 C701 C702 117.8(7) . . ? C702 C701 Cs7 78.9(4) . . ? C702 C701 H70A 107.9 . . ? C702 C701 H70B 107.9 . . ? C701 N701 Cs7 107.3(5) . . ? C701 N701 C707 105.2(7) . . ? C707 N701 Cs7 111.3(5) . . ? C713 N701 Cs7 112.3(5) . . ? C713 N701 C701 110.7(7) . . ? C713 N701 C707 109.8(7) . . ? C702 O701 Cs7 119.0(5) . . ? C703 O701 Cs7 117.8(5) . . ? C703 O701 C702 113.0(7) . . ? Cs7 C702 H70C 96.5 . . ? Cs7 C702 H70D 148.9 . . ? C701 C702 Cs7 77.4(4) . . ? C701 C702 H70C 109.9 . . ? C701 C702 H70D 109.9 . . ? O701 C702 Cs7 41.8(4) . . ? O701 C702 C701 108.8(7) . . ? O701 C702 H70C 109.9 . . ? O701 C702 H70D 109.9 . . ? H70C C702 H70D 108.3 . . ? C706 N702 Cs7 108.9(5) . . ? C712 N702 Cs7 109.3(5) . . ? C712 N702 C706 108.5(7) . . ? C718 N702 Cs7 109.4(5) . . ? C718 N702 C706 110.5(7) . . ? C718 N702 C712 110.3(7) . . ? C704 O702 Cs7 108.6(5) . . ? C704 O702 C705 108.8(6) . . ? C705 O702 Cs7 107.4(5) . . ? Cs7 C703 H70E 148.4 . . ? Cs7 C703 H70F 98.3 . . ? O701 C703 Cs7 42.8(4) . . ? O701 C703 H70E 109.8 . . ? O701 C703 H70F 109.8 . . ? O701 C703 C704 109.2(7) . . ? H70E C703 H70F 108.3 . . ? C704 C703 Cs7 75.4(5) . . ? C704 C703 H70E 109.8 . . ? C704 C703 H70F 109.8 . . ? C708 O703 Cs7 114.1(4) . . ? C708 O703 C709 111.7(6) . . ? C709 O703 Cs7 111.1(5) . . ? Cs7 C704 H70G 159.4 . . ? Cs7 C704 H70H 84.0 . . ? O702 C704 Cs7 50.0(4) . . ? O702 C704 C703 110.5(7) . . ? O702 C704 H70G 109.5 . . ? O702 C704 H70H 109.5 . . ? C703 C704 Cs7 80.6(5) . . ? C703 C704 H70G 109.5 . . ? C703 C704 H70H 109.5 . . ? H70G C704 H70H 108.1 . . ? C710 O704 Cs7 113.5(5) . . ? C710 O704 C711 110.2(6) . . ? C711 O704 Cs7 109.5(5) . . ? Cs7 C705 H70I 83.5 . . ? Cs7 C705 H70J 160.1 . . ? O702 C705 Cs7 50.7(4) . . ? O702 C705 H70I 109.5 . . ? O702 C705 H70J 109.5 . . ? O702 C705 C706 110.8(7) . . ? H70I C705 H70J 108.1 . . ? C706 C705 Cs7 80.4(5) . . ? C706 C705 H70I 109.5 . . ? C706 C705 H70J 109.5 . . ? C714 O705 Cs7 109.3(5) . . ? C715 O705 Cs7 111.2(5) . . ? C715 O705 C714 112.2(6) . . ? Cs7 C706 H70K 95.5 . . ? Cs7 C706 H70L 153.1 . . ? N702 C706 Cs7 49.2(4) . . ? N702 C706 C705 114.9(7) . . ? N702 C706 H70K 108.6 . . ? N702 C706 H70L 108.5 . . ? C705 C706 Cs7 75.8(5) . . ? C705 C706 H70K 108.6 . . ? C705 C706 H70L 108.6 . . ? H70K C706 H70L 107.5 . . ? C716 O706 Cs7 107.4(4) . . ? C717 O706 Cs7 113.4(5) . . ? C717 O706 C716 111.6(7) . . ? Cs7 C707 H70M 93.7 . . ? Cs7 C707 H70N 153.6 . . ? N701 C707 Cs7 47.6(4) . . ? N701 C707 H70M 109.0 . . ? N701 C707 H70N 109.0 . . ? N701 C707 C708 112.8(7) . . ? H70M C707 H70N 107.8 . . ? C708 C707 Cs7 76.9(4) . . ? C708 C707 H70M 109.0 . . ? C708 C707 H70N 109.0 . . ? Cs7 C708 H70O 91.0 . . ? Cs7 C708 H70P 153.7 . . ? O703 C708 Cs7 45.6(3) . . ? O703 C708 C707 111.7(6) . . ? O703 C708 H70O 109.3 . . ? O703 C708 H70P 109.3 . . ? C707 C708 Cs7 80.0(4) . . ? C707 C708 H70O 109.3 . . ? C707 C708 H70P 109.3 . . ? H70O C708 H70P 107.9 . . ? Cs7 C709 H70Q 156.0 . . ? Cs7 C709 H70R 89.6 . . ? O703 C709 Cs7 47.8(4) . . ? O703 C709 H70Q 109.5 . . ? O703 C709 H70R 109.5 . . ? O703 C709 C710 110.9(7) . . ? H70Q C709 H70R 108.1 . . ? C710 C709 Cs7 78.3(5) . . ? C710 C709 H70Q 109.5 . . ? C710 C709 H70R 109.5 . . ? Cs7 C710 H71A 154.7 . . ? Cs7 C710 H71B 90.3 . . ? O704 C710 Cs7 46.1(4) . . ? O704 C710 C709 109.8(7) . . ? O704 C710 H71A 109.7 . . ? O704 C710 H71B 109.7 . . ? C709 C710 Cs7 78.6(5) . . ? C709 C710 H71A 109.7 . . ? C709 C710 H71B 109.7 . . ? H71A C710 H71B 108.2 . . ? Cs7 C711 H71C 85.2 . . ? Cs7 C711 H71D 158.4 . . ? O704 C711 Cs7 48.9(4) . . ? O704 C711 H71C 109.7 . . ? O704 C711 H71D 109.7 . . ? O704 C711 C712 109.9(7) . . ? H71C C711 H71D 108.2 . . ? C712 C711 Cs7 80.1(5) . . ? C712 C711 H71C 109.7 . . ? C712 C711 H71D 109.7 . . ? Cs7 C712 H71E 95.2 . . ? Cs7 C712 H71F 153.1 . . ? N702 C712 Cs7 48.9(4) . . ? N702 C712 C711 115.2(7) . . ? N702 C712 H71E 108.5 . . ? N702 C712 H71F 108.5 . . ? C711 C712 Cs7 76.5(5) . . ? C711 C712 H71E 108.5 . . ? C711 C712 H71F 108.5 . . ? H71E C712 H71F 107.5 . . ? Cs7 C713 H71G 96.9 . . ? Cs7 C713 H71H 151.6 . . ? N701 C713 Cs7 47.7(4) . . ? N701 C713 H71G 109.0 . . ? N701 C713 H71H 109.0 . . ? N701 C713 C714 112.7(7) . . ? H71G C713 H71H 107.8 . . ? C714 C713 Cs7 74.6(5) . . ? C714 C713 H71G 109.0 . . ? C714 C713 H71H 109.0 . . ? Cs7 C714 H71I 82.0 . . ? Cs7 C714 H71J 159.1 . . ? O705 C714 Cs7 49.3(4) . . ? O705 C714 C713 109.3(7) . . ? O705 C714 H71I 109.8 . . ? O705 C714 H71J 109.8 . . ? C713 C714 Cs7 82.4(5) . . ? C713 C714 H71I 109.8 . . ? C713 C714 H71J 109.8 . . ? H71I C714 H71J 108.3 . . ? Cs7 C715 H71K 155.4 . . ? Cs7 C715 H71L 91.7 . . ? O705 C715 Cs7 48.0(4) . . ? O705 C715 H71K 109.8 . . ? O705 C715 H71L 109.8 . . ? O705 C715 C716 109.4(6) . . ? H71K C715 H71L 108.2 . . ? C716 C715 Cs7 75.1(4) . . ? C716 C715 H71K 109.8 . . ? C716 C715 H71L 109.8 . . ? Cs7 C716 H71M 160.0 . . ? Cs7 C716 H71N 82.8 . . ? O706 C716 Cs7 50.8(4) . . ? O706 C716 C715 111.7(7) . . ? O706 C716 H71M 109.3 . . ? O706 C716 H71N 109.3 . . ? C715 C716 Cs7 81.6(4) . . ? C715 C716 H71M 109.3 . . ? C715 C716 H71N 109.3 . . ? H71M C716 H71N 107.9 . . ? Cs7 C717 H71O 91.7 . . ? Cs7 C717 H71P 154.1 . . ? O706 C717 Cs7 46.4(4) . . ? O706 C717 H71O 109.5 . . ? O706 C717 H71P 109.5 . . ? O706 C717 C718 110.6(8) . . ? H71O C717 H71P 108.1 . . ? C718 C717 Cs7 77.8(5) . . ? C718 C717 H71O 109.5 . . ? C718 C717 H71P 109.5 . . ? Cs7 C718 H71Q 92.8 . . ? Cs7 C718 H71R 154.4 . . ? N702 C718 Cs7 48.8(4) . . ? N702 C718 C717 116.1(8) . . ? N702 C718 H71Q 108.3 . . ? N702 C718 H71R 108.3 . . ? C717 C718 Cs7 79.0(5) . . ? C717 C718 H71Q 108.3 . . ? C717 C718 H71R 108.3 . . ? H71Q C718 H71R 107.4 . . ? O901 Cs9 O904 139.5(2) . . ? O901 Cs9 O905 96.1(2) . . ? O901 Cs9 O906 112.3(2) . . ? O902 Cs9 O901 58.6(2) . . ? O902 Cs9 O904 99.6(2) . . ? O902 Cs9 O905 136.0(2) . . ? O902 Cs9 O906 95.5(2) . . ? O903 Cs9 O901 98.63(19) . . ? O903 Cs9 O902 118.1(2) . . ? O903 Cs9 O904 59.4(2) . . ? O903 Cs9 O905 99.7(2) . . ? O903 Cs9 O906 143.2(2) . . ? O904 Cs9 O906 102.9(2) . . ? O905 Cs9 O904 119.6(2) . . ? O905 Cs9 O906 58.9(2) . . ? Cs9 C901 H90A 152.7 . . ? Cs9 C901 H90B 95.8 . . ? H90A C901 H90B 107.3 . . ? N901 C901 Cs9 49.4(5) . . ? N901 C901 H90A 108.0 . . ? N901 C901 H90B 108.0 . . ? C902 C901 Cs9 77.3(6) . . ? C902 C901 H90A 108.0 . . ? C902 C901 H90B 108.0 . . ? C902 C901 N901 117.1(10) . . ? C901 N901 Cs9 109.1(6) . . ? C901 N901 C907 106.7(9) . . ? C901 N901 C913 113.3(9) . . ? C907 N901 Cs9 107.9(6) . . ? C913 N901 Cs9 108.2(6) . . ? C913 N901 C907 111.5(9) . . ? C902 O901 Cs9 111.8(6) . . ? C903 O901 Cs9 116.8(6) . . ? C903 O901 C902 110.6(7) . . ? Cs9 C902 H90C 156.1 . . ? Cs9 C902 H90D 86.8 . . ? C901 C902 Cs9 81.1(6) . . ? C901 C902 O901 109.9(9) . . ? C901 C902 H90C 109.7 . . ? C901 C902 H90D 109.7 . . ? O901 C902 Cs9 46.7(4) . . ? O901 C902 H90C 109.7 . . ? O901 C902 H90D 109.7 . . ? H90C C902 H90D 108.2 . . ? C906 N902 Cs9 111.8(7) . . ? C906 N902 C912 115.2(10) . . ? C906 N902 C918 107.4(10) . . ? C912 N902 Cs9 109.4(7) . . ? C912 N902 C918 106.6(9) . . ? C918 N902 Cs9 105.8(7) . . ? C904 O902 Cs9 112.0(5) . . ? C904 O902 C905 110.1(8) . . ? C905 O902 Cs9 113.2(6) . . ? Cs9 C903 H90E 151.9 . . ? Cs9 C903 H90F 94.0 . . ? O901 C903 Cs9 44.3(4) . . ? O901 C903 H90E 110.0 . . ? O901 C903 H90F 110.0 . . ? O901 C903 C904 108.4(8) . . ? H90E C903 H90F 108.4 . . ? C904 C903 Cs9 76.4(5) . . ? C904 C903 H90E 110.0 . . ? C904 C903 H90F 110.0 . . ? C908 O903 Cs9 113.5(5) . . ? C909 O903 Cs9 116.5(6) . . ? C909 O903 C908 112.6(7) . . ? Cs9 C904 H90G 156.7 . . ? Cs9 C904 H90H 87.1 . . ? O902 C904 Cs9 47.1(4) . . ? O902 C904 C903 108.5(8) . . ? O902 C904 H90G 110.0 . . ? O902 C904 H90H 110.0 . . ? C903 C904 Cs9 79.3(5) . . ? C903 C904 H90G 110.0 . . ? C903 C904 H90H 110.0 . . ? H90G C904 H90H 108.4 . . ? C910 O904 Cs9 111.2(6) . . ? C910 O904 C911 111.5(8) . . ? C911 O904 Cs9 110.0(6) . . ? Cs9 C905 H90I 90.9 . . ? Cs9 C905 H90J 154.3 . . ? O902 C905 Cs9 46.2(5) . . ? O902 C905 H90I 109.5 . . ? O902 C905 H90J 109.5 . . ? O902 C905 C906 110.8(9) . . ? H90I C905 H90J 108.1 . . ? C906 C905 Cs9 78.7(6) . . ? C906 C905 H90I 109.5 . . ? C906 C905 H90J 109.5 . . ? C914 O905 Cs9 111.6(5) . . ? C915 O905 Cs9 115.9(6) . . ? C915 O905 C914 109.9(8) . . ? Cs9 C906 H90K 96.3 . . ? Cs9 C906 H90L 151.7 . . ? N902 C906 Cs9 47.9(6) . . ? N902 C906 C905 116.3(10) . . ? N902 C906 H90K 108.2 . . ? N902 C906 H90L 108.2 . . ? C905 C906 Cs9 77.8(6) . . ? C905 C906 H90K 108.2 . . ? C905 C906 H90L 108.2 . . ? H90K C906 H90L 107.4 . . ? C916 O906 Cs9 108.0(5) . . ? C917 O906 Cs9 103.0(6) . . ? C917 O906 C916 113.7(8) . . ? Cs9 C907 H90M 155.8 . . ? Cs9 C907 H90N 91.9 . . ? N901 C907 Cs9 50.2(5) . . ? N901 C907 H90M 108.2 . . ? N901 C907 H90N 108.2 . . ? H90M C907 H90N 107.4 . . ? C908 C907 Cs9 78.3(6) . . ? C908 C907 N901 116.2(9) . . ? C908 C907 H90M 108.2 . . ? C908 C907 H90N 108.2 . . ? Cs9 C908 H90O 153.4 . . ? Cs9 C908 H90P 91.2 . . ? O903 C908 Cs9 45.2(4) . . ? O903 C908 H90O 109.5 . . ? O903 C908 H90P 109.5 . . ? C907 C908 Cs9 79.6(6) . . ? C907 C908 O903 110.8(9) . . ? C907 C908 H90O 109.5 . . ? C907 C908 H90P 109.5 . . ? H90O C908 H90P 108.1 . . ? Cs9 C909 H90Q 152.9 . . ? Cs9 C909 H90R 92.3 . . ? O903 C909 Cs9 44.5(4) . . ? O903 C909 H90Q 110.0 . . ? O903 C909 H90R 110.0 . . ? O903 C909 C910 108.3(8) . . ? H90Q C909 H90R 108.4 . . ? C910 C909 Cs9 77.5(5) . . ? C910 C909 H90Q 110.0 . . ? C910 C909 H90R 110.0 . . ? Cs9 C910 H91A 157.6 . . ? Cs9 C910 H91B 87.5 . . ? O904 C910 Cs9 48.1(5) . . ? O904 C910 C909 107.6(8) . . ? O904 C910 H91A 110.2 . . ? O904 C910 H91B 110.2 . . ? C909 C910 Cs9 77.0(5) . . ? C909 C910 H91A 110.2 . . ? C909 C910 H91B 110.2 . . ? H91A C910 H91B 108.5 . . ? Cs9 C911 H91C 88.4 . . ? Cs9 C911 H91D 157.2 . . ? O904 C911 Cs9 48.7(5) . . ? O904 C911 H91C 109.5 . . ? O904 C911 H91D 109.5 . . ? O904 C911 C912 110.9(9) . . ? H91C C911 H91D 108.0 . . ? C912 C911 Cs9 78.4(6) . . ? C912 C911 H91C 109.5 . . ? C912 C911 H91D 109.5 . . ? Cs9 C912 H91E 89.0 . . ? Cs9 C912 H91F 157.2 . . ? N902 C912 Cs9 49.5(6) . . ? N902 C912 C911 112.8(10) . . ? N902 C912 H91E 109.0 . . ? N902 C912 H91F 109.0 . . ? C911 C912 Cs9 78.4(6) . . ? C911 C912 H91E 109.0 . . ? C911 C912 H91F 109.0 . . ? H91E C912 H91F 107.8 . . ? Cs9 C913 H91G 156.4 . . ? Cs9 C913 H91H 90.7 . . ? N901 C913 Cs9 50.0(5) . . ? N901 C913 H91G 108.5 . . ? N901 C913 H91H 108.5 . . ? H91G C913 H91H 107.5 . . ? C914 C913 Cs9 78.3(6) . . ? C914 C913 N901 114.9(9) . . ? C914 C913 H91G 108.5 . . ? C914 C913 H91H 108.5 . . ? Cs9 C914 H91I 155.1 . . ? Cs9 C914 H91J 89.6 . . ? O905 C914 Cs9 46.6(4) . . ? O905 C914 H91I 109.5 . . ? O905 C914 H91J 109.5 . . ? C913 C914 Cs9 79.5(6) . . ? C913 C914 O905 110.8(8) . . ? C913 C914 H91I 109.5 . . ? C913 C914 H91J 109.5 . . ? H91I C914 H91J 108.1 . . ? Cs9 C915 H91K 153.4 . . ? Cs9 C915 H91L 91.5 . . ? O905 C915 Cs9 44.6(5) . . ? O905 C915 H91K 110.2 . . ? O905 C915 H91L 110.2 . . ? O905 C915 C916 107.7(9) . . ? H91K C915 H91L 108.5 . . ? C916 C915 Cs9 77.5(6) . . ? C916 C915 H91K 110.2 . . ? C916 C915 H91L 110.2 . . ? Cs9 C916 H91M 88.5 . . ? Cs9 C916 H91N 157.1 . . ? O906 C916 Cs9 49.6(4) . . ? O906 C916 H91M 108.4 . . ? O906 C916 H91N 108.4 . . ? C915 C916 Cs9 80.8(6) . . ? C915 C916 O906 115.4(8) . . ? C915 C916 H91M 108.4 . . ? C915 C916 H91N 108.4 . . ? H91M C916 H91N 107.5 . . ? Cs9 C917 H91O 78.2 . . ? Cs9 C917 H91P 164.4 . . ? O906 C917 Cs9 55.2(5) . . ? O906 C917 H91O 109.4 . . ? O906 C917 H91P 109.4 . . ? O906 C917 C918 111.4(9) . . ? H91O C917 H91P 108.0 . . ? C918 C917 Cs9 81.0(6) . . ? C918 C917 H91O 109.4 . . ? C918 C917 H91P 109.4 . . ? Cs9 C918 H91Q 96.5 . . ? Cs9 C918 H91R 153.7 . . ? N902 C918 Cs9 51.9(5) . . ? N902 C918 C917 115.1(9) . . ? N902 C918 H91Q 108.5 . . ? N902 C918 H91R 108.5 . . ? C917 C918 Cs9 72.6(5) . . ? C917 C918 H91Q 108.5 . . ? C917 C918 H91R 108.5 . . ? H91Q C918 H91R 107.5 . . ? N301 Cs3 N302 139.3(2) . . ? O301 Cs3 N301 55.7(2) . . ? O301 Cs3 N302 111.6(2) . . ? O301 Cs3 O302 55.7(2) . . ? O301 Cs3 O303 113.9(2) . . ? O301 Cs3 O304 145.3(2) . . ? O302 Cs3 N301 108.6(2) . . ? O302 Cs3 N302 60.1(2) . . ? O303 Cs3 N301 59.0(2) . . ? O303 Cs3 N302 110.2(2) . . ? O303 Cs3 O302 150.9(2) . . ? O304 Cs3 N301 110.8(2) . . ? O304 Cs3 N302 54.9(2) . . ? O304 Cs3 O302 113.6(2) . . ? O304 Cs3 O303 57.3(2) . . ? Cs3 C301 H30A 162.1 . . ? Cs3 C301 H30B 61.7 . . ? H30A C301 H30B 107.4 . . ? N301 C301 Cs3 65.7(6) . . ? N301 C301 H30A 108.3 . . ? N301 C301 H30B 108.3 . . ? N301 C301 C302 116.1(10) . . ? C302 C301 Cs3 89.1(7) . . ? C302 C301 H30A 108.3 . . ? C302 C301 H30B 108.3 . . ? C301 N301 Cs3 89.4(6) . . ? C301 N301 C313 113.0(9) . . ? C307 N301 Cs3 97.2(6) . . ? C307 N301 C301 113.1(9) . . ? C307 N301 C313 110.2(9) . . ? C313 N301 Cs3 132.1(6) . . ? C302 O301 Cs3 121.8(6) . . ? C302 O301 C303 111.7(9) . . ? C303 O301 Cs3 124.2(7) . . ? Cs3 C302 H30C 118.8 . . ? Cs3 C302 H30D 130.4 . . ? C301 C302 Cs3 67.1(6) . . ? C301 C302 H30C 110.3 . . ? C301 C302 H30D 110.3 . . ? O301 C302 Cs3 40.5(5) . . ? O301 C302 C301 107.1(9) . . ? O301 C302 H30C 110.3 . . ? O301 C302 H30D 110.3 . . ? H30C C302 H30D 108.5 . . ? C306 N302 Cs3 95.5(6) . . ? C312 N302 Cs3 89.8(6) . . ? C312 N302 C306 117.8(9) . . ? C318 N302 Cs3 133.0(8) . . ? C318 N302 C306 107.6(9) . . ? C318 N302 C312 112.8(10) . . ? C304 O302 Cs3 112.5(6) . . ? C305 O302 Cs3 116.4(7) . . ? C305 O302 C304 110.6(9) . . ? Cs3 C303 H30E 143.1 . . ? Cs3 C303 H30F 102.3 . . ? O301 C303 Cs3 38.5(5) . . ? O301 C303 H30E 109.6 . . ? O301 C303 H30F 109.6 . . ? O301 C303 C304 110.3(10) . . ? H30E C303 H30F 108.1 . . ? C304 C303 Cs3 78.3(7) . . ? C304 C303 H30E 109.6 . . ? C304 C303 H30F 109.6 . . ? C308 O303 Cs3 117.5(7) . . ? C309 O303 Cs3 117.6(6) . . ? C309 O303 C308 113.1(9) . . ? Cs3 C304 H30G 155.8 . . ? Cs3 C304 H30H 88.8 . . ? O302 C304 Cs3 47.1(5) . . ? O302 C304 C303 110.8(9) . . ? O302 C304 H30G 109.5 . . ? O302 C304 H30H 109.5 . . ? C303 C304 Cs3 79.7(7) . . ? C303 C304 H30G 109.5 . . ? C303 C304 H30H 109.5 . . ? H30G C304 H30H 108.1 . . ? C310 O304 Cs3 115.9(6) . . ? C311 O304 Cs3 118.7(7) . . ? C311 O304 C310 110.7(9) . . ? Cs3 C305 H30I 99.9 . . ? Cs3 C305 H30J 148.2 . . ? O302 C305 Cs3 44.7(6) . . ? O302 C305 H30I 109.9 . . ? O302 C305 H30J 109.9 . . ? O302 C305 C306 108.9(11) . . ? H30I C305 H30J 108.3 . . ? C306 C305 Cs3 72.3(7) . . ? C306 C305 H30I 109.9 . . ? C306 C305 H30J 109.9 . . ? C314 O305 C315 107.7(8) . . ? Cs3 C306 H30K 165.1 . . ? Cs3 C306 H30L 71.3 . . ? N302 C306 Cs3 59.4(5) . . ? N302 C306 H30K 108.5 . . ? N302 C306 H30L 108.5 . . ? C305 C306 Cs3 85.5(7) . . ? C305 C306 N302 114.9(10) . . ? C305 C306 H30K 108.5 . . ? C305 C306 H30L 108.5 . . ? H30K C306 H30L 107.5 . . ? C316 O306 C317 116.8(9) . . ? Cs3 C307 H30M 164.8 . . ? Cs3 C307 H30N 70.9 . . ? N301 C307 Cs3 59.6(5) . . ? N301 C307 H30M 108.4 . . ? N301 C307 H30N 108.4 . . ? H30M C307 H30N 107.5 . . ? C308 C307 Cs3 86.0(7) . . ? C308 C307 N301 115.5(10) . . ? C308 C307 H30M 108.4 . . ? C308 C307 H30N 108.4 . . ? Cs3 C308 H30O 142.6 . . ? Cs3 C308 H30P 106.0 . . ? O303 C308 Cs3 42.9(5) . . ? O303 C308 H30O 109.6 . . ? O303 C308 H30P 109.6 . . ? C307 C308 Cs3 72.0(7) . . ? C307 C308 O303 110.4(10) . . ? C307 C308 H30O 109.6 . . ? C307 C308 H30P 109.6 . . ? H30O C308 H30P 108.1 . . ? Cs3 C309 H30Q 150.8 . . ? Cs3 C309 H30R 95.0 . . ? O303 C309 Cs3 43.4(5) . . ? O303 C309 H30Q 110.1 . . ? O303 C309 H30R 110.1 . . ? O303 C309 C310 108.2(9) . . ? H30Q C309 H30R 108.4 . . ? C310 C309 Cs3 76.3(6) . . ? C310 C309 H30Q 110.1 . . ? C310 C309 H30R 110.1 . . ? Cs3 C310 H31A 153.8 . . ? Cs3 C310 H31B 89.3 . . ? O304 C310 Cs3 44.2(5) . . ? O304 C310 C309 108.1(9) . . ? O304 C310 H31A 110.1 . . ? O304 C310 H31B 110.1 . . ? C309 C310 Cs3 80.2(6) . . ? C309 C310 H31A 110.1 . . ? C309 C310 H31B 110.1 . . ? H31A C310 H31B 108.4 . . ? Cs3 C311 H31C 112.8 . . ? Cs3 C311 H31D 136.6 . . ? O304 C311 Cs3 42.4(5) . . ? O304 C311 H31C 109.8 . . ? O304 C311 H31D 109.8 . . ? O304 C311 C312 109.3(10) . . ? H31C C311 H31D 108.3 . . ? C312 C311 Cs3 68.8(6) . . ? C312 C311 H31C 109.8 . . ? C312 C311 H31D 109.8 . . ? Cs3 C312 H31E 63.4 . . ? Cs3 C312 H31F 163.6 . . ? N302 C312 Cs3 65.1(6) . . ? N302 C312 H31E 108.3 . . ? N302 C312 H31F 108.3 . . ? C311 C312 Cs3 87.9(7) . . ? C311 C312 N302 116.0(10) . . ? C311 C312 H31E 108.3 . . ? C311 C312 H31F 108.3 . . ? H31E C312 H31F 107.4 . . ? N301 C313 H31G 109.0 . . ? N301 C313 H31H 109.0 . . ? N301 C313 C314 113.1(8) . . ? H31G C313 H31H 107.8 . . ? C314 C313 H31G 109.0 . . ? C314 C313 H31H 109.0 . . ? O305 C314 C313 109.1(9) . . ? O305 C314 H31I 109.9 . . ? O305 C314 H31J 109.9 . . ? C313 C314 H31I 109.9 . . ? C313 C314 H31J 109.9 . . ? H31I C314 H31J 108.3 . . ? O305 C315 H31K 110.8 . . ? O305 C315 H31L 110.8 . . ? O305 C315 C316 104.6(9) . . ? H31K C315 H31L 108.9 . . ? C316 C315 H31K 110.8 . . ? C316 C315 H31L 110.8 . . ? O306 C316 C315 110.7(10) . . ? O306 C316 H31M 109.5 . . ? O306 C316 H31N 109.5 . . ? C315 C316 H31M 109.5 . . ? C315 C316 H31N 109.5 . . ? H31M C316 H31N 108.1 . . ? O306 C317 H31O 109.2 . . ? O306 C317 H31P 109.2 . . ? O306 C317 C318 112.1(11) . . ? H31O C317 H31P 107.9 . . ? C318 C317 H31O 109.2 . . ? C318 C317 H31P 109.2 . . ? N302 C318 H31Q 109.1 . . ? N302 C318 H31R 109.1 . . ? C317 C318 N302 112.5(11) . . ? C317 C318 H31Q 109.1 . . ? C317 C318 H31R 109.1 . . ? H31Q C318 H31R 107.8 . . ? O601 Cs6 O603 99.70(18) . . ? O601 Cs6 O605 95.42(17) . . ? O601 Cs6 O606 135.39(19) . . ? O602 Cs6 O601 60.14(19) . . ? O602 Cs6 O603 140.62(18) . . ? O602 Cs6 O605 114.09(18) . . ? O602 Cs6 O606 95.1(2) . . ? O604 Cs6 O601 118.73(19) . . ? O604 Cs6 O602 99.06(19) . . ? O604 Cs6 O603 59.02(19) . . ? O604 Cs6 O605 141.47(18) . . ? O604 Cs6 O606 100.3(2) . . ? O605 Cs6 O603 100.42(17) . . ? O606 Cs6 O603 119.50(19) . . ? O606 Cs6 O605 59.29(18) . . ? Cs6 C601 H60A 91.5 . . ? Cs6 C601 H60B 155.7 . . ? H60A C601 H60B 107.5 . . ? N601 C601 Cs6 49.6(3) . . ? N601 C601 H60A 108.5 . . ? N601 C601 H60B 108.5 . . ? C602 C601 Cs6 78.1(5) . . ? C602 C601 H60A 108.5 . . ? C602 C601 H60B 108.5 . . ? C602 C601 N601 114.9(7) . . ? C601 N601 Cs6 108.0(4) . . ? C607 N601 Cs6 109.1(5) . . ? C607 N601 C601 107.7(7) . . ? C613 N601 Cs6 106.5(5) . . ? C613 N601 C601 113.1(6) . . ? C613 N601 C607 112.4(7) . . ? C602 O601 Cs6 114.4(5) . . ? C602 O601 C603 112.6(7) . . ? C603 O601 Cs6 108.8(5) . . ? Cs6 C602 H60C 154.7 . . ? Cs6 C602 H60D 89.8 . . ? C601 C602 Cs6 79.1(5) . . ? C601 C602 H60C 109.8 . . ? C601 C602 H60D 109.8 . . ? O601 C602 Cs6 45.8(4) . . ? O601 C602 C601 109.5(7) . . ? O601 C602 H60C 109.8 . . ? O601 C602 H60D 109.8 . . ? H60C C602 H60D 108.2 . . ? C606 N602 Cs6 110.2(5) . . ? C606 N602 C612 112.8(7) . . ? C606 N602 C618 110.7(8) . . ? C612 N602 Cs6 107.0(5) . . ? C618 N602 Cs6 106.6(6) . . ? C618 N602 C612 109.4(8) . . ? C604 O602 Cs6 109.8(5) . . ? C605 O602 Cs6 114.6(6) . . ? C605 O602 C604 113.5(8) . . ? Cs6 C603 H60E 159.1 . . ? Cs6 C603 H60F 84.3 . . ? O601 C603 Cs6 49.7(4) . . ? O601 C603 H60E 109.5 . . ? O601 C603 H60F 109.5 . . ? H60E C603 H60F 108.1 . . ? C604 C603 Cs6 80.7(6) . . ? C604 C603 O601 110.6(8) . . ? C604 C603 H60E 109.5 . . ? C604 C603 H60F 109.5 . . ? C608 O603 Cs6 110.1(5) . . ? C608 O603 C609 110.9(7) . . ? C609 O603 Cs6 107.1(5) . . ? Cs6 C604 H60G 156.0 . . ? Cs6 C604 H60H 90.2 . . ? O602 C604 Cs6 48.2(4) . . ? O602 C604 H60G 109.5 . . ? O602 C604 H60H 109.5 . . ? C603 C604 Cs6 77.3(5) . . ? C603 C604 O602 110.8(8) . . ? C603 C604 H60G 109.5 . . ? C603 C604 H60H 109.5 . . ? H60G C604 H60H 108.1 . . ? C610 O604 Cs6 115.5(5) . . ? C611 O604 Cs6 115.6(6) . . ? C611 O604 C610 112.7(7) . . ? Cs6 C605 H60I 155.7 . . ? Cs6 C605 H60J 87.5 . . ? O602 C605 Cs6 46.0(5) . . ? O602 C605 H60I 110.0 . . ? O602 C605 H60J 110.0 . . ? O602 C605 C606 108.4(9) . . ? H60I C605 H60J 108.4 . . ? C606 C605 Cs6 80.0(6) . . ? C606 C605 H60I 110.0 . . ? C606 C605 H60J 110.0 . . ? C614 O605 Cs6 103.8(4) . . ? C615 O605 Cs6 113.9(5) . . ? C615 O605 C614 110.1(6) . . ? Cs6 C606 H60K 153.5 . . ? Cs6 C606 H60L 94.6 . . ? N602 C606 Cs6 48.5(4) . . ? N602 C606 C605 113.2(8) . . ? N602 C606 H60K 108.9 . . ? N602 C606 H60L 108.9 . . ? C605 C606 Cs6 75.7(6) . . ? C605 C606 H60K 108.9 . . ? C605 C606 H60L 108.9 . . ? H60K C606 H60L 107.8 . . ? C616 O606 Cs6 110.3(5) . . ? C617 O606 Cs6 114.6(6) . . ? C617 O606 C616 116.3(8) . . ? Cs6 C607 H60M 152.1 . . ? Cs6 C607 H60N 96.4 . . ? N601 C607 Cs6 48.8(4) . . ? N601 C607 H60M 108.3 . . ? N601 C607 H60N 108.3 . . ? N601 C607 C608 116.0(8) . . ? H60M C607 H60N 107.4 . . ? C608 C607 Cs6 76.5(5) . . ? C608 C607 H60M 108.3 . . ? C608 C607 H60N 108.3 . . ? Cs6 C608 H60O 158.4 . . ? Cs6 C608 H60P 85.6 . . ? O603 C608 Cs6 49.1(4) . . ? O603 C608 C607 110.7(8) . . ? O603 C608 H60O 109.5 . . ? O603 C608 H60P 109.5 . . ? C607 C608 Cs6 80.2(5) . . ? C607 C608 H60O 109.5 . . ? C607 C608 H60P 109.5 . . ? H60O C608 H60P 108.1 . . ? Cs6 C609 H60Q 159.7 . . ? Cs6 C609 H60R 83.5 . . ? O603 C609 Cs6 51.1(4) . . ? O603 C609 H60Q 108.6 . . ? O603 C609 H60R 108.6 . . ? H60Q C609 H60R 107.5 . . ? C610 C609 Cs6 82.9(6) . . ? C610 C609 O603 114.8(9) . . ? C610 C609 H60Q 108.6 . . ? C610 C609 H60R 108.6 . . ? Cs6 C610 H61A 149.6 . . ? Cs6 C610 H61B 97.0 . . ? O604 C610 Cs6 43.7(4) . . ? O604 C610 H61A 109.7 . . ? O604 C610 H61B 109.7 . . ? C609 C610 Cs6 76.2(6) . . ? C609 C610 O604 110.0(8) . . ? C609 C610 H61A 109.7 . . ? C609 C610 H61B 109.7 . . ? H61A C610 H61B 108.2 . . ? Cs6 C611 H61C 154.1 . . ? Cs6 C611 H61D 89.8 . . ? O604 C611 Cs6 45.1(4) . . ? O604 C611 H61C 109.8 . . ? O604 C611 H61D 109.8 . . ? O604 C611 C612 109.5(8) . . ? H61C C611 H61D 108.2 . . ? C612 C611 Cs6 79.9(5) . . ? C612 C611 H61C 109.8 . . ? C612 C611 H61D 109.8 . . ? Cs6 C612 H61E 154.0 . . ? Cs6 C612 H61F 95.0 . . ? N602 C612 Cs6 50.7(4) . . ? N602 C612 C611 116.7(8) . . ? N602 C612 H61E 108.1 . . ? N602 C612 H61F 108.1 . . ? C611 C612 Cs6 76.1(5) . . ? C611 C612 H61E 108.1 . . ? C611 C612 H61F 108.1 . . ? H61E C612 H61F 107.3 . . ? Cs6 C613 H61G 91.6 . . ? Cs6 C613 H61H 156.8 . . ? N601 C613 Cs6 51.1(4) . . ? N601 C613 H61G 108.8 . . ? N601 C613 H61H 108.8 . . ? H61G C613 H61H 107.7 . . ? C614 C613 Cs6 75.7(5) . . ? C614 C613 N601 113.9(7) . . ? C614 C613 H61G 108.8 . . ? C614 C613 H61H 108.8 . . ? Cs6 C614 H61I 78.0 . . ? Cs6 C614 H61J 162.2 . . ? O605 C614 Cs6 52.7(3) . . ? O605 C614 H61I 109.9 . . ? O605 C614 H61J 109.9 . . ? C613 C614 Cs6 82.4(5) . . ? C613 C614 O605 109.1(7) . . ? C613 C614 H61I 109.9 . . ? C613 C614 H61J 109.9 . . ? H61I C614 H61J 108.3 . . ? Cs6 C615 H61K 88.4 . . ? Cs6 C615 H61L 156.2 . . ? O605 C615 Cs6 46.6(3) . . ? O605 C615 H61K 110.3 . . ? O605 C615 H61L 110.3 . . ? O605 C615 C616 107.1(6) . . ? H61K C615 H61L 108.6 . . ? C616 C615 Cs6 77.5(4) . . ? C616 C615 H61K 110.3 . . ? C616 C615 H61L 110.3 . . ? Cs6 C616 H61M 90.0 . . ? Cs6 C616 H61N 155.9 . . ? O606 C616 Cs6 48.1(4) . . ? O606 C616 C615 112.4(7) . . ? O606 C616 H61M 109.1 . . ? O606 C616 H61N 109.1 . . ? C615 C616 Cs6 78.8(4) . . ? C615 C616 H61M 109.1 . . ? C615 C616 H61N 109.1 . . ? H61M C616 H61N 107.9 . . ? Cs6 C617 H61O 154.1 . . ? Cs6 C617 H61P 91.9 . . ? O606 C617 Cs6 46.6(5) . . ? O606 C617 H61O 109.4 . . ? O606 C617 H61P 109.4 . . ? O606 C617 C618 111.4(9) . . ? H61O C617 H61P 108.0 . . ? C618 C617 Cs6 78.0(6) . . ? C618 C617 H61O 109.4 . . ? C618 C617 H61P 109.4 . . ? Cs6 C618 H61Q 157.1 . . ? Cs6 C618 H61R 90.8 . . ? N602 C618 Cs6 51.1(5) . . ? N602 C618 C617 115.5(9) . . ? N602 C618 H61Q 108.4 . . ? N602 C618 H61R 108.4 . . ? C617 C618 Cs6 77.6(6) . . ? C617 C618 H61Q 108.4 . . ? C617 C618 H61R 108.4 . . ? H61Q C618 H61R 107.5 . . ? O401 Cs4 N401 55.3(2) . . ? O401 Cs4 N402 110.0(2) . . ? O401 Cs4 O402 56.9(2) . . ? O401 Cs4 O403 113.1(2) . . ? N402 Cs4 N401 136.6(2) . . ? O402 Cs4 N401 109.0(2) . . ? O402 Cs4 N402 57.8(2) . . ? O403 Cs4 N401 58.5(2) . . ? O403 Cs4 N402 110.2(2) . . ? O403 Cs4 O402 149.98(18) . . ? O404 Cs4 N401 110.0(2) . . ? O404 Cs4 O401 144.2(2) . . ? O404 Cs4 N402 55.2(2) . . ? O404 Cs4 O402 111.8(2) . . ? O404 Cs4 O403 57.5(2) . . ? Cs4 C401 H40A 62.2 . . ? Cs4 C401 H40B 162.4 . . ? H40A C401 H40B 107.8 . . ? N401 C401 Cs4 64.7(5) . . ? N401 C401 H40A 109.0 . . ? N401 C401 H40B 109.0 . . ? N401 C401 C402 113.0(8) . . ? C402 C401 Cs4 88.4(6) . . ? C402 C401 H40A 109.0 . . ? C402 C401 H40B 109.0 . . ? C401 N401 Cs4 91.2(5) . . ? C407 N401 Cs4 96.6(6) . . ? C407 N401 C401 107.1(8) . . ? C413 N401 Cs4 132.3(7) . . ? C413 N401 C401 111.3(9) . . ? C413 N401 C407 114.5(9) . . ? C402 O401 Cs4 117.5(6) . . ? C403 O401 Cs4 121.2(6) . . ? C403 O401 C402 118.9(8) . . ? Cs4 C402 H40C 131.6 . . ? Cs4 C402 H40D 118.1 . . ? C401 C402 Cs4 68.6(6) . . ? C401 C402 H40C 109.6 . . ? C401 C402 H40D 109.6 . . ? O401 C402 Cs4 42.5(5) . . ? O401 C402 C401 110.5(9) . . ? O401 C402 H40C 109.6 . . ? O401 C402 H40D 109.6 . . ? H40C C402 H40D 108.1 . . ? C406 N402 Cs4 99.1(5) . . ? C406 N402 C412 104.9(7) . . ? C406 N402 C418 115.1(8) . . ? C412 N402 Cs4 88.5(5) . . ? C412 N402 C418 112.0(8) . . ? C418 N402 Cs4 132.1(7) . . ? C404 O402 Cs4 112.1(5) . . ? C404 O402 C405 111.3(7) . . ? C405 O402 Cs4 114.7(5) . . ? Cs4 C403 H40E 102.3 . . ? Cs4 C403 H40F 144.1 . . ? O401 C403 Cs4 40.3(4) . . ? O401 C403 H40E 109.6 . . ? O401 C403 H40F 109.6 . . ? O401 C403 C404 110.2(8) . . ? H40E C403 H40F 108.1 . . ? C404 C403 Cs4 76.4(5) . . ? C404 C403 H40E 109.6 . . ? C404 C403 H40F 109.6 . . ? C408 O403 Cs4 120.3(5) . . ? C408 O403 C409 111.1(8) . . ? C409 O403 Cs4 114.1(6) . . ? Cs4 C404 H40G 87.3 . . ? Cs4 C404 H40H 156.7 . . ? O402 C404 Cs4 47.9(4) . . ? O402 C404 C403 112.0(8) . . ? O402 C404 H40G 109.2 . . ? O402 C404 H40H 109.2 . . ? C403 C404 Cs4 81.0(5) . . ? C403 C404 H40G 109.2 . . ? C403 C404 H40H 109.2 . . ? H40G C404 H40H 107.9 . . ? C410 O404 Cs4 119.5(6) . . ? C410 O404 C411 115.7(8) . . ? C411 O404 Cs4 115.5(6) . . ? Cs4 C405 H40I 147.3 . . ? Cs4 C405 H40J 101.6 . . ? O402 C405 Cs4 45.9(4) . . ? O402 C405 H40I 109.3 . . ? O402 C405 H40J 109.3 . . ? O402 C405 C406 111.5(7) . . ? H40I C405 H40J 108.0 . . ? C406 C405 Cs4 72.4(5) . . ? C406 C405 H40I 109.3 . . ? C406 C405 H40J 109.3 . . ? C415 O405 C414 115.1(8) . . ? Cs4 C406 H40K 165.5 . . ? Cs4 C406 H40L 70.2 . . ? N402 C406 Cs4 59.3(5) . . ? N402 C406 C405 110.0(8) . . ? N402 C406 H40K 109.7 . . ? N402 C406 H40L 109.7 . . ? C405 C406 Cs4 84.0(5) . . ? C405 C406 H40K 109.7 . . ? C405 C406 H40L 109.7 . . ? H40K C406 H40L 108.2 . . ? C417 O406 C416 107.7(8) . . ? Cs4 C407 H40M 165.0 . . ? Cs4 C407 H40N 69.5 . . ? N401 C407 Cs4 60.3(5) . . ? N401 C407 H40M 108.7 . . ? N401 C407 H40N 108.7 . . ? N401 C407 C408 114.1(8) . . ? H40M C407 H40N 107.6 . . ? C408 C407 Cs4 85.8(6) . . ? C408 C407 H40M 108.7 . . ? C408 C407 H40N 108.7 . . ? Cs4 C408 H40O 142.0 . . ? Cs4 C408 H40P 106.1 . . ? O403 C408 Cs4 41.2(4) . . ? O403 C408 C407 107.4(8) . . ? O403 C408 H40O 110.2 . . ? O403 C408 H40P 110.2 . . ? C407 C408 Cs4 71.0(5) . . ? C407 C408 H40O 110.2 . . ? C407 C408 H40P 110.2 . . ? H40O C408 H40P 108.5 . . ? Cs4 C409 H40Q 94.3 . . ? Cs4 C409 H40R 152.1 . . ? O403 C409 Cs4 45.5(5) . . ? O403 C409 H40Q 109.3 . . ? O403 C409 H40R 109.3 . . ? O403 C409 C410 111.5(10) . . ? H40Q C409 H40R 108.0 . . ? C410 C409 Cs4 77.4(7) . . ? C410 C409 H40Q 109.3 . . ? C410 C409 H40R 109.3 . . ? Cs4 C410 H41A 96.1 . . ? Cs4 C410 H41B 148.7 . . ? O404 C410 Cs4 42.0(5) . . ? O404 C410 C409 112.0(10) . . ? O404 C410 H41A 109.2 . . ? O404 C410 H41B 109.2 . . ? C409 C410 Cs4 80.2(7) . . ? C409 C410 H41A 109.2 . . ? C409 C410 H41B 109.2 . . ? H41A C410 H41B 107.9 . . ? Cs4 C411 H41C 138.0 . . ? Cs4 C411 H41D 111.8 . . ? O404 C411 Cs4 44.1(4) . . ? O404 C411 H41C 109.7 . . ? O404 C411 H41D 109.7 . . ? O404 C411 C412 110.0(8) . . ? H41C C411 H41D 108.2 . . ? C412 C411 Cs4 68.2(5) . . ? C412 C411 H41C 109.7 . . ? C412 C411 H41D 109.7 . . ? Cs4 C412 H41E 60.4 . . ? Cs4 C412 H41F 162.9 . . ? N402 C412 Cs4 67.4(5) . . ? N402 C412 C411 113.7(8) . . ? N402 C412 H41E 108.8 . . ? N402 C412 H41F 108.8 . . ? C411 C412 Cs4 87.5(5) . . ? C411 C412 H41E 108.8 . . ? C411 C412 H41F 108.8 . . ? H41E C412 H41F 107.7 . . ? N401 C413 H41G 108.1 . . ? N401 C413 H41H 108.1 . . ? N401 C413 C414 116.7(10) . . ? H41G C413 H41H 107.3 . . ? C414 C413 H41G 108.1 . . ? C414 C413 H41H 108.1 . . ? O405 C414 C413 109.7(9) . . ? O405 C414 H41I 109.7 . . ? O405 C414 H41J 109.7 . . ? C413 C414 H41I 109.7 . . ? C413 C414 H41J 109.7 . . ? H41I C414 H41J 108.2 . . ? O405 C415 H41K 109.0 . . ? O405 C415 H41L 109.0 . . ? O405 C415 C416 112.9(8) . . ? H41K C415 H41L 107.8 . . ? C416 C415 H41K 109.0 . . ? C416 C415 H41L 109.0 . . ? O406 C416 C415 108.3(8) . . ? O406 C416 H41M 110.0 . . ? O406 C416 H41N 110.0 . . ? C415 C416 H41M 110.0 . . ? C415 C416 H41N 110.0 . . ? H41M C416 H41N 108.4 . . ? O406 C417 H41O 110.6 . . ? O406 C417 H41P 110.6 . . ? O406 C417 C418 105.5(9) . . ? H41O C417 H41P 108.8 . . ? C418 C417 H41O 110.6 . . ? C418 C417 H41P 110.6 . . ? N402 C418 C417 117.0(9) . . ? N402 C418 H41Q 108.0 . . ? N402 C418 H41R 108.0 . . ? C417 C418 H41Q 108.0 . . ? C417 C418 H41R 108.0 . . ? H41Q C418 H41R 107.3 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag V8 N801 1.991(8) . ? V8 O801 1.604(6) . ? V8 N803 2.024(7) . ? V8 N805 2.088(8) . ? V8 N807 2.039(8) . ? C801 N801 1.342(11) . ? C801 C802 1.418(13) . ? C801 N808 1.421(11) . ? N801 C808 1.392(12) . ? C802 C803 1.421(14) . ? C802 C807 1.433(13) . ? N802 C808 1.373(12) . ? N802 C809 1.272(13) . ? C803 H803 0.9500 . ? C803 C804 1.353(15) . ? N803 C809 1.428(12) . ? N803 C816 1.357(11) . ? C804 H804 0.9500 . ? C804 C805 1.424(15) . ? N804 C816 1.301(11) . ? N804 C817 1.339(11) . ? C805 H805 0.9500 . ? C805 C806 1.345(14) . ? N805 C817 1.440(11) . ? N805 C824 1.384(12) . ? C806 H806 0.9500 . ? C806 C807 1.442(13) . ? N806 C824 1.388(11) . ? N806 C825 1.315(11) . ? C807 C808 1.408(13) . ? N807 C825 1.376(11) . ? N807 C832 1.450(11) . ? N808 C832 1.283(11) . ? C809 C810 1.474(14) . ? C810 C811 1.401(15) . ? C810 C815 1.411(13) . ? C811 H811 0.9500 . ? C811 C812 1.397(15) . ? C812 H812 0.9500 . ? C812 C813 1.385(14) . ? C813 H813 0.9500 . ? C813 C814 1.445(13) . ? C814 H814 0.9500 . ? C814 C815 1.348(12) . ? C815 C816 1.491(12) . ? C817 C818 1.406(12) . ? C818 C819 1.411(12) . ? C818 C823 1.427(12) . ? C819 H819 0.9500 . ? C819 C820 1.375(11) . ? C820 H820 0.9500 . ? C820 C821 1.423(12) . ? C821 H821 0.9500 . ? C821 C822 1.392(12) . ? C822 H822 0.9500 . ? C822 C823 1.380(12) . ? C823 C824 1.400(12) . ? C825 C826 1.473(12) . ? C826 C827 1.377(12) . ? C826 C831 1.378(13) . ? C827 H827 0.9500 . ? C827 C828 1.389(12) . ? C828 H828 0.9500 . ? C828 C829 1.412(13) . ? C829 H829 0.9500 . ? C829 C830 1.344(14) . ? C830 H830 0.9500 . ? C830 C831 1.429(13) . ? C831 C832 1.451(12) . ? V5 N501 2.040(7) . ? V5 O501 1.585(6) . ? V5 N503 2.021(7) . ? V5 N505 2.066(6) . ? V5 N507 2.032(7) . ? C501 N501 1.378(10) . ? C501 C502 1.416(11) . ? C501 N508 1.367(11) . ? N501 C508 1.429(11) . ? C502 C503 1.418(11) . ? C502 C507 1.404(12) . ? N502 C508 1.326(11) . ? N502 C509 1.292(10) . ? C503 H503 0.9500 . ? C503 C504 1.353(12) . ? N503 C509 1.399(10) . ? N503 C516 1.406(10) . ? C504 H504 0.9500 . ? C504 C505 1.486(14) . ? N504 C516 1.279(11) . ? N504 C517 1.345(11) . ? N504 Cs4 3.420(7) . ? C505 H505 0.9500 . ? C505 C506 1.324(13) . ? N505 C517 1.364(10) . ? N505 C524 1.363(10) . ? N505 Cs4 3.777(6) . ? C506 H506 0.9500 . ? C506 C507 1.421(12) . ? N506 C524 1.370(11) . ? N506 C525 1.292(11) . ? C507 C508 1.424(12) . ? N507 C525 1.401(10) . ? N507 C532 1.381(10) . ? N508 C532 1.308(11) . ? C509 C510 1.522(12) . ? C510 C511 1.337(12) . ? C510 C515 1.435(12) . ? C511 H511 0.9500 . ? C511 C512 1.415(13) . ? C512 H512 0.9500 . ? C512 C513 1.415(14) . ? C513 H513 0.9500 . ? C513 C514 1.386(13) . ? C514 H514 0.9500 . ? C514 C515 1.396(12) . ? C515 C516 1.499(12) . ? C516 Cs4 3.722(8) . ? C517 C518 1.408(11) . ? C517 Cs4 3.412(8) . ? C518 C519 1.431(11) . ? C518 C523 1.397(12) . ? C518 Cs4 3.820(8) . ? C519 H519 0.9500 . ? C519 C520 1.347(12) . ? C520 H520 0.9500 . ? C520 C521 1.428(13) . ? C521 H521 0.9500 . ? C521 C522 1.372(12) . ? C522 H522 0.9500 . ? C522 C523 1.413(11) . ? C523 C524 1.425(11) . ? C525 C526 1.482(12) . ? C526 C527 1.393(13) . ? C526 C531 1.384(12) . ? C527 H527 0.9500 . ? C527 C528 1.365(14) . ? C528 H528 0.9500 . ? C528 C529 1.395(14) . ? C529 H529 0.9500 . ? C529 C530 1.415(13) . ? C530 H530 0.9500 . ? C530 C531 1.342(12) . ? C531 C532 1.505(12) . ? V2 N201 2.001(8) . ? V2 O201 1.638(6) . ? V2 N203 2.003(8) . ? V2 N205 2.039(8) . ? V2 N207 2.010(8) . ? C201 N201 1.418(12) . ? C201 C202 1.432(13) . ? C201 N208 1.299(13) . ? N201 C208 1.380(12) . ? C202 C203 1.427(14) . ? C202 C207 1.408(13) . ? N202 C208 1.329(12) . ? N202 C209 1.371(12) . ? C203 H203 0.9500 . ? C203 C204 1.354(15) . ? N203 C209 1.418(12) . ? N203 C216 1.414(12) . ? C204 H204 0.9500 . ? C204 C205 1.425(15) . ? N204 C216 1.399(12) . ? N204 C217 1.322(12) . ? N204 Cs3 3.489(8) . ? C205 H205 0.9500 . ? C205 C206 1.412(15) . ? N205 C217 1.397(12) . ? N205 C224 1.396(12) . ? C206 H206 0.9500 . ? C206 C207 1.396(14) . ? N206 C224 1.320(12) . ? N206 C225 1.417(12) . ? C207 C208 1.456(13) . ? N207 C225 1.342(11) . ? N207 C232 1.390(12) . ? N208 C232 1.375(12) . ? C209 C210 1.397(13) . ? C210 C211 1.404(15) . ? C210 C215 1.470(14) . ? C211 H211 0.9500 . ? C211 C212 1.366(16) . ? C212 H212 0.9500 . ? C212 C213 1.418(17) . ? C213 H213 0.9500 . ? C213 C214 1.407(16) . ? C214 H214 0.9500 . ? C214 C215 1.376(14) . ? C215 C216 1.422(14) . ? C215 Cs3 3.918(10) . ? C216 Cs3 3.468(10) . ? C217 C218 1.424(13) . ? C217 Cs3 3.800(9) . ? C218 C219 1.386(14) . ? C218 C223 1.353(14) . ? C219 H219 0.9500 . ? C219 C220 1.405(15) . ? C220 H220 0.9500 . ? C220 C221 1.382(16) . ? C221 H221 0.9500 . ? C221 C222 1.380(16) . ? C222 H222 0.9500 . ? C222 C223 1.448(14) . ? C223 C224 1.393(13) . ? C225 C226 1.409(13) . ? C226 C227 1.393(13) . ? C226 C231 1.464(13) . ? C227 H227 0.9500 . ? C227 C228 1.421(14) . ? C228 H228 0.9500 . ? C228 C229 1.338(14) . ? C229 H229 0.9500 . ? C229 C230 1.382(14) . ? C230 H230 0.9500 . ? C230 C231 1.419(13) . ? C231 C232 1.390(13) . ? Cs1 O101 2.905(7) . ? Cs1 O102 2.978(7) . ? Cs1 O103 2.995(7) . ? Cs1 O104 3.003(7) . ? Cs1 O105 2.861(7) . ? Cs1 O106 3.034(7) . ? C101 H10A 0.9900 . ? C101 H10B 0.9900 . ? C101 N101 1.567(14) . ? C101 C102 1.507(15) . ? N101 C107 1.451(12) . ? N101 C113 1.479(13) . ? O101 C102 1.394(12) . ? O101 C103 1.440(12) . ? C102 H10C 0.9900 . ? C102 H10D 0.9900 . ? N102 C106 1.483(13) . ? N102 C112 1.485(13) . ? N102 C118 1.474(12) . ? O102 C104 1.404(12) . ? O102 C105 1.431(12) . ? C103 H10E 0.9900 . ? C103 H10F 0.9900 . ? C103 C104 1.507(13) . ? O103 C108 1.401(12) . ? O103 C109 1.416(12) . ? C104 H10G 0.9900 . ? C104 H10H 0.9900 . ? O104 C110 1.412(12) . ? O104 C111 1.413(12) . ? C105 H10I 0.9900 . ? C105 H10J 0.9900 . ? C105 C106 1.503(14) . ? O105 C114 1.460(13) . ? O105 C115 1.441(13) . ? C106 H10K 0.9900 . ? C106 H10L 0.9900 . ? O106 C116 1.460(12) . ? O106 C117 1.418(13) . ? C107 H10M 0.9900 . ? C107 H10N 0.9900 . ? C107 C108 1.478(14) . ? C108 H10O 0.9900 . ? C108 H10P 0.9900 . ? C109 H10Q 0.9900 . ? C109 H10R 0.9900 . ? C109 C110 1.485(14) . ? C110 H11A 0.9900 . ? C110 H11B 0.9900 . ? C111 H11C 0.9900 . ? C111 H11D 0.9900 . ? C111 C112 1.516(15) . ? C112 H11E 0.9900 . ? C112 H11F 0.9900 . ? C113 H11G 0.9900 . ? C113 H11H 0.9900 . ? C113 C114 1.459(15) . ? C114 H11I 0.9900 . ? C114 H11J 0.9900 . ? C115 H11K 0.9900 . ? C115 H11L 0.9900 . ? C115 C116 1.407(15) . ? C116 H11M 0.9900 . ? C116 H11N 0.9900 . ? C117 H11O 0.9900 . ? C117 H11P 0.9900 . ? C117 C118 1.505(14) . ? C118 H11Q 0.9900 . ? C118 H11R 0.9900 . ? Cs7 O701 2.886(6) . ? Cs7 O702 2.977(6) . ? Cs7 O703 2.981(6) . ? Cs7 O704 2.949(6) . ? Cs7 O705 2.979(6) . ? Cs7 O706 2.963(6) . ? C701 H70A 0.9900 . ? C701 H70B 0.9900 . ? C701 N701 1.481(10) . ? C701 C702 1.555(12) . ? N701 C707 1.489(11) . ? N701 C713 1.412(11) . ? O701 C702 1.421(11) . ? O701 C703 1.408(10) . ? C702 H70C 0.9900 . ? C702 H70D 0.9900 . ? N702 C706 1.474(12) . ? N702 C712 1.472(11) . ? N702 C718 1.470(12) . ? O702 C704 1.418(10) . ? O702 C705 1.434(11) . ? C703 H70E 0.9900 . ? C703 H70F 0.9900 . ? C703 C704 1.546(13) . ? O703 C708 1.441(10) . ? O703 C709 1.450(10) . ? C704 H70G 0.9900 . ? C704 H70H 0.9900 . ? O704 C710 1.425(11) . ? O704 C711 1.445(11) . ? C705 H70I 0.9900 . ? C705 H70J 0.9900 . ? C705 C706 1.528(13) . ? O705 C714 1.436(10) . ? O705 C715 1.425(11) . ? C706 H70K 0.9900 . ? C706 H70L 0.9900 . ? O706 C716 1.426(10) . ? O706 C717 1.414(11) . ? C707 H70M 0.9900 . ? C707 H70N 0.9900 . ? C707 C708 1.535(11) . ? C708 H70O 0.9900 . ? C708 H70P 0.9900 . ? C709 H70Q 0.9900 . ? C709 H70R 0.9900 . ? C709 C710 1.508(13) . ? C710 H71A 0.9900 . ? C710 H71B 0.9900 . ? C711 H71C 0.9900 . ? C711 H71D 0.9900 . ? C711 C712 1.505(13) . ? C712 H71E 0.9900 . ? C712 H71F 0.9900 . ? C713 H71G 0.9900 . ? C713 H71H 0.9900 . ? C713 C714 1.508(13) . ? C714 H71I 0.9900 . ? C714 H71J 0.9900 . ? C715 H71K 0.9900 . ? C715 H71L 0.9900 . ? C715 C716 1.490(11) . ? C716 H71M 0.9900 . ? C716 H71N 0.9900 . ? C717 H71O 0.9900 . ? C717 H71P 0.9900 . ? C717 C718 1.507(13) . ? C718 H71Q 0.9900 . ? C718 H71R 0.9900 . ? Cs9 O901 2.952(7) . ? Cs9 O902 2.949(7) . ? Cs9 O903 2.923(6) . ? Cs9 O904 2.986(7) . ? Cs9 O905 2.956(7) . ? Cs9 O906 2.997(7) . ? C901 H90A 0.9900 . ? C901 H90B 0.9900 . ? C901 N901 1.479(14) . ? C901 C902 1.419(16) . ? N901 C907 1.489(14) . ? N901 C913 1.487(14) . ? O901 C902 1.488(12) . ? O901 C903 1.368(12) . ? C902 H90C 0.9900 . ? C902 H90D 0.9900 . ? N902 C906 1.410(15) . ? N902 C912 1.425(15) . ? N902 C918 1.452(14) . ? O902 C904 1.434(12) . ? O902 C905 1.440(12) . ? C903 H90E 0.9900 . ? C903 H90F 0.9900 . ? C903 C904 1.583(14) . ? O903 C908 1.502(12) . ? O903 C909 1.358(12) . ? C904 H90G 0.9900 . ? C904 H90H 0.9900 . ? O904 C910 1.416(12) . ? O904 C911 1.446(14) . ? C905 H90I 0.9900 . ? C905 H90J 0.9900 . ? C905 C906 1.528(16) . ? O905 C914 1.516(12) . ? O905 C915 1.400(12) . ? C906 H90K 0.9900 . ? C906 H90L 0.9900 . ? O906 C916 1.499(12) . ? O906 C917 1.355(13) . ? C907 H90M 0.9900 . ? C907 H90N 0.9900 . ? C907 C908 1.449(14) . ? C908 H90O 0.9900 . ? C908 H90P 0.9900 . ? C909 H90Q 0.9900 . ? C909 H90R 0.9900 . ? C909 C910 1.647(15) . ? C910 H91A 0.9900 . ? C910 H91B 0.9900 . ? C911 H91C 0.9900 . ? C911 H91D 0.9900 . ? C911 C912 1.501(15) . ? C912 H91E 0.9900 . ? C912 H91F 0.9900 . ? C913 H91G 0.9900 . ? C913 H91H 0.9900 . ? C913 C914 1.465(14) . ? C914 H91I 0.9900 . ? C914 H91J 0.9900 . ? C915 H91K 0.9900 . ? C915 H91L 0.9900 . ? C915 C916 1.420(14) . ? C916 H91M 0.9900 . ? C916 H91N 0.9900 . ? C917 H91O 0.9900 . ? C917 H91P 0.9900 . ? C917 C918 1.658(16) . ? C918 H91Q 0.9900 . ? C918 H91R 0.9900 . ? Cs3 N301 3.198(9) . ? Cs3 O301 2.910(8) . ? Cs3 N302 3.214(10) . ? Cs3 O302 3.052(8) . ? Cs3 O303 2.964(8) . ? Cs3 O304 2.922(9) . ? C301 H30A 0.9900 . ? C301 H30B 0.9900 . ? C301 N301 1.480(15) . ? C301 C302 1.535(16) . ? N301 C307 1.462(14) . ? N301 C313 1.498(12) . ? O301 C302 1.363(13) . ? O301 C303 1.393(15) . ? C302 H30C 0.9900 . ? C302 H30D 0.9900 . ? N302 C306 1.586(15) . ? N302 C312 1.504(14) . ? N302 C318 1.501(15) . ? O302 C304 1.452(13) . ? O302 C305 1.411(15) . ? C303 H30E 0.9900 . ? C303 H30F 0.9900 . ? C303 C304 1.473(17) . ? O303 C308 1.459(14) . ? O303 C309 1.407(13) . ? C304 H30G 0.9900 . ? C304 H30H 0.9900 . ? O304 C310 1.426(14) . ? O304 C311 1.399(14) . ? C305 H30I 0.9900 . ? C305 H30J 0.9900 . ? C305 C306 1.472(18) . ? O305 C314 1.428(13) . ? O305 C315 1.469(12) . ? C306 H30K 0.9900 . ? C306 H30L 0.9900 . ? O306 C316 1.414(14) . ? O306 C317 1.423(15) . ? C307 H30M 0.9900 . ? C307 H30N 0.9900 . ? C307 C308 1.447(17) . ? C308 H30O 0.9900 . ? C308 H30P 0.9900 . ? C309 H30Q 0.9900 . ? C309 H30R 0.9900 . ? C309 C310 1.544(16) . ? C310 H31A 0.9900 . ? C310 H31B 0.9900 . ? C311 H31C 0.9900 . ? C311 H31D 0.9900 . ? C311 C312 1.503(16) . ? C312 H31E 0.9900 . ? C312 H31F 0.9900 . ? C313 H31G 0.9900 . ? C313 H31H 0.9900 . ? C313 C314 1.504(13) . ? C314 H31I 0.9900 . ? C314 H31J 0.9900 . ? C315 H31K 0.9900 . ? C315 H31L 0.9900 . ? C315 C316 1.507(16) . ? C316 H31M 0.9900 . ? C316 H31N 0.9900 . ? C317 H31O 0.9900 . ? C317 H31P 0.9900 . ? C317 C318 1.491(18) . ? C318 H31Q 0.9900 . ? C318 H31R 0.9900 . ? Cs6 O601 2.970(6) . ? Cs6 O602 2.953(7) . ? Cs6 O603 3.022(6) . ? Cs6 O604 2.900(7) . ? Cs6 O605 2.990(6) . ? Cs6 O606 2.974(7) . ? C601 H60A 0.9900 . ? C601 H60B 0.9900 . ? C601 N601 1.519(11) . ? C601 C602 1.492(12) . ? N601 C607 1.517(11) . ? N601 C613 1.482(10) . ? O601 C602 1.403(10) . ? O601 C603 1.429(11) . ? C602 H60C 0.9900 . ? C602 H60D 0.9900 . ? N602 C606 1.470(13) . ? N602 C612 1.489(12) . ? N602 C618 1.475(13) . ? O602 C604 1.490(12) . ? O602 C605 1.365(13) . ? C603 H60E 0.9900 . ? C603 H60F 0.9900 . ? C603 C604 1.421(14) . ? O603 C608 1.419(12) . ? O603 C609 1.441(11) . ? C604 H60G 0.9900 . ? C604 H60H 0.9900 . ? O604 C610 1.492(12) . ? O604 C611 1.351(12) . ? C605 H60I 0.9900 . ? C605 H60J 0.9900 . ? C605 C606 1.588(16) . ? O605 C614 1.495(10) . ? O605 C615 1.373(10) . ? C606 H60K 0.9900 . ? C606 H60L 0.9900 . ? O606 C616 1.466(11) . ? O606 C617 1.318(13) . ? C607 H60M 0.9900 . ? C607 H60N 0.9900 . ? C607 C608 1.525(13) . ? C608 H60O 0.9900 . ? C608 H60P 0.9900 . ? C609 H60Q 0.9900 . ? C609 H60R 0.9900 . ? C609 C610 1.365(14) . ? C610 H61A 0.9900 . ? C610 H61B 0.9900 . ? C611 H61C 0.9900 . ? C611 H61D 0.9900 . ? C611 C612 1.547(13) . ? C612 H61E 0.9900 . ? C612 H61F 0.9900 . ? C613 H61G 0.9900 . ? C613 H61H 0.9900 . ? C613 C614 1.403(12) . ? C614 H61I 0.9900 . ? C614 H61J 0.9900 . ? C615 H61K 0.9900 . ? C615 H61L 0.9900 . ? C615 C616 1.541(12) . ? C616 H61M 0.9900 . ? C616 H61N 0.9900 . ? C617 H61O 0.9900 . ? C617 H61P 0.9900 . ? C617 C618 1.573(15) . ? C618 H61Q 0.9900 . ? C618 H61R 0.9900 . ? Cs4 N401 3.234(9) . ? Cs4 O401 2.926(8) . ? Cs4 N402 3.225(8) . ? Cs4 O402 3.054(7) . ? Cs4 O403 2.973(7) . ? Cs4 O404 2.896(7) . ? C401 H40A 0.9900 . ? C401 H40B 0.9900 . ? C401 N401 1.461(12) . ? C401 C402 1.502(15) . ? N401 C407 1.459(14) . ? N401 C413 1.455(14) . ? O401 C402 1.480(13) . ? O401 C403 1.438(12) . ? C402 H40C 0.9900 . ? C402 H40D 0.9900 . ? N402 C406 1.381(11) . ? N402 C412 1.424(11) . ? N402 C418 1.453(11) . ? O402 C404 1.404(12) . ? O402 C405 1.412(11) . ? C403 H40E 0.9900 . ? C403 H40F 0.9900 . ? C403 C404 1.507(14) . ? O403 C408 1.438(11) . ? O403 C409 1.450(14) . ? C404 H40G 0.9900 . ? C404 H40H 0.9900 . ? O404 C410 1.372(13) . ? O404 C411 1.454(12) . ? C405 H40I 0.9900 . ? C405 H40J 0.9900 . ? C405 C406 1.557(14) . ? O405 C414 1.424(13) . ? O405 C415 1.377(11) . ? C406 H40K 0.9900 . ? C406 H40L 0.9900 . ? O406 C416 1.439(11) . ? O406 C417 1.425(13) . ? C407 H40M 0.9900 . ? C407 H40N 0.9900 . ? C407 C408 1.541(14) . ? C408 H40O 0.9900 . ? C408 H40P 0.9900 . ? C409 H40Q 0.9900 . ? C409 H40R 0.9900 . ? C409 C410 1.467(17) . ? C410 H41A 0.9900 . ? C410 H41B 0.9900 . ? C411 H41C 0.9900 . ? C411 H41D 0.9900 . ? C411 C412 1.550(14) . ? C412 H41E 0.9900 . ? C412 H41F 0.9900 . ? C413 H41G 0.9900 . ? C413 H41H 0.9900 . ? C413 C414 1.494(15) . ? C414 H41I 0.9900 . ? C414 H41J 0.9900 . ? C415 H41K 0.9900 . ? C415 H41L 0.9900 . ? C415 C416 1.476(13) . ? C416 H41M 0.9900 . ? C416 H41N 0.9900 . ? C417 H41O 0.9900 . ? C417 H41P 0.9900 . ? C417 C418 1.535(15) . ? C418 H41Q 0.9900 . ? C418 H41R 0.9900 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag V8 N801 C808 N802 12.2(13) . . . . ? V8 N801 C808 C807 -162.9(6) . . . . ? V8 N803 C809 N802 -21.3(14) . . . . ? V8 N803 C809 C810 158.2(6) . . . . ? V8 N803 C816 N804 21.8(12) . . . . ? V8 N803 C816 C815 -158.6(6) . . . . ? V8 N805 C817 N804 -11.5(11) . . . . ? V8 N805 C817 C818 161.5(6) . . . . ? V8 N805 C824 N806 17.6(12) . . . . ? V8 N805 C824 C823 -162.7(6) . . . . ? V8 N807 C825 N806 -12.3(13) . . . . ? V8 N807 C825 C826 167.6(5) . . . . ? V8 N807 C832 N808 17.0(12) . . . . ? V8 N807 C832 C831 -166.8(5) . . . . ? C801 N801 C808 N802 177.4(9) . . . . ? C801 N801 C808 C807 2.4(10) . . . . ? C801 C802 C803 C804 -177.2(11) . . . . ? C801 C802 C807 C806 177.5(8) . . . . ? C801 C802 C807 C808 -2.8(10) . . . . ? C801 N808 C832 N807 3.4(13) . . . . ? C801 N808 C832 C831 -172.1(8) . . . . ? N801 C801 C802 C803 179.6(10) . . . . ? N801 C801 C802 C807 4.5(10) . . . . ? N801 C801 N808 C832 -5.7(13) . . . . ? C802 C801 N801 V8 160.3(6) . . . . ? C802 C801 N801 C808 -4.4(10) . . . . ? C802 C801 N808 C832 -179.8(8) . . . . ? C802 C803 C804 C805 2.8(16) . . . . ? C802 C807 C808 N801 0.4(10) . . . . ? C802 C807 C808 N802 -174.9(9) . . . . ? N802 C809 C810 C811 4.2(18) . . . . ? N802 C809 C810 C815 -178.9(10) . . . . ? C803 C802 C807 C806 1.4(13) . . . . ? C803 C802 C807 C808 -178.9(8) . . . . ? C803 C804 C805 C806 -1.6(17) . . . . ? N803 C809 C810 C811 -175.4(10) . . . . ? N803 C809 C810 C815 1.5(11) . . . . ? C804 C805 C806 C807 0.1(15) . . . . ? N804 C817 C818 C819 -7.6(16) . . . . ? N804 C817 C818 C823 176.9(8) . . . . ? C805 C806 C807 C802 -0.1(14) . . . . ? C805 C806 C807 C808 -179.8(10) . . . . ? N805 C817 C818 C819 179.8(8) . . . . ? N805 C817 C818 C823 4.3(9) . . . . ? C806 C807 C808 N801 -179.9(10) . . . . ? C806 C807 C808 N802 4.8(17) . . . . ? N806 C825 C826 C827 -2.6(14) . . . . ? N806 C825 C826 C831 177.1(8) . . . . ? C807 C802 C803 C804 -2.7(14) . . . . ? N807 C825 C826 C827 177.4(9) . . . . ? N807 C825 C826 C831 -2.8(9) . . . . ? C808 N802 C809 N803 -1.8(17) . . . . ? C808 N802 C809 C810 178.7(9) . . . . ? N808 C801 N801 V8 -14.1(12) . . . . ? N808 C801 N801 C808 -178.8(8) . . . . ? N808 C801 C802 C803 -5.4(16) . . . . ? N808 C801 C802 C807 179.5(7) . . . . ? C809 N802 C808 N801 7.2(16) . . . . ? C809 N802 C808 C807 -178.4(9) . . . . ? C809 N803 C816 N804 178.9(9) . . . . ? C809 N803 C816 C815 -1.4(9) . . . . ? C809 C810 C811 C812 177.9(10) . . . . ? C809 C810 C815 C814 179.3(9) . . . . ? C809 C810 C815 C816 -2.2(10) . . . . ? C810 C811 C812 C813 -2.2(16) . . . . ? C810 C815 C816 N803 2.3(10) . . . . ? C810 C815 C816 N804 -178.0(8) . . . . ? C811 C810 C815 C814 -3.5(15) . . . . ? C811 C810 C815 C816 175.0(9) . . . . ? C811 C812 C813 C814 5.1(16) . . . . ? C812 C813 C814 C815 -6.7(14) . . . . ? C813 C814 C815 C810 5.9(13) . . . . ? C813 C814 C815 C816 -172.0(9) . . . . ? C814 C815 C816 N803 -179.5(9) . . . . ? C814 C815 C816 N804 0.2(15) . . . . ? C815 C810 C811 C812 1.3(15) . . . . ? C816 N803 C809 N802 -179.6(10) . . . . ? C816 N803 C809 C810 0.0(10) . . . . ? C816 N804 C817 N805 -6.6(13) . . . . ? C816 N804 C817 C818 -177.9(8) . . . . ? C817 N804 C816 N803 1.8(14) . . . . ? C817 N804 C816 C815 -177.8(8) . . . . ? C817 N805 C824 N806 -176.9(7) . . . . ? C817 N805 C824 C823 2.7(9) . . . . ? C817 C818 C819 C820 -177.0(9) . . . . ? C817 C818 C823 C822 179.9(8) . . . . ? C817 C818 C823 C824 -2.7(9) . . . . ? C818 C819 C820 C821 0.5(12) . . . . ? C818 C823 C824 N805 -0.1(9) . . . . ? C818 C823 C824 N806 179.6(7) . . . . ? C819 C818 C823 C822 3.7(12) . . . . ? C819 C818 C823 C824 -178.9(7) . . . . ? C819 C820 C821 C822 -0.8(13) . . . . ? C820 C821 C822 C823 2.6(13) . . . . ? C821 C822 C823 C818 -4.0(12) . . . . ? C821 C822 C823 C824 179.3(9) . . . . ? C822 C823 C824 N805 176.9(9) . . . . ? C822 C823 C824 N806 -3.4(14) . . . . ? C823 C818 C819 C820 -1.9(12) . . . . ? C824 N805 C817 N804 -177.3(8) . . . . ? C824 N805 C817 C818 -4.3(9) . . . . ? C824 N806 C825 N807 -5.0(13) . . . . ? C824 N806 C825 C826 175.1(7) . . . . ? C825 N806 C824 N805 1.9(12) . . . . ? C825 N806 C824 C823 -177.8(8) . . . . ? C825 N807 C832 N808 -177.2(8) . . . . ? C825 N807 C832 C831 -0.9(9) . . . . ? C825 C826 C827 C828 -179.7(9) . . . . ? C825 C826 C831 C830 -179.1(8) . . . . ? C825 C826 C831 C832 2.2(10) . . . . ? C826 C827 C828 C829 -5.6(13) . . . . ? C826 C831 C832 N807 -0.9(9) . . . . ? C826 C831 C832 N808 175.5(8) . . . . ? C827 C826 C831 C830 0.7(13) . . . . ? C827 C826 C831 C832 -178.0(8) . . . . ? C827 C828 C829 C830 9.5(14) . . . . ? C828 C829 C830 C831 -8.1(14) . . . . ? C829 C830 C831 C826 3.1(14) . . . . ? C829 C830 C831 C832 -178.5(9) . . . . ? C830 C831 C832 N807 -179.4(9) . . . . ? C830 C831 C832 N808 -3.0(15) . . . . ? C831 C826 C827 C828 0.6(13) . . . . ? C832 N807 C825 N806 -177.6(8) . . . . ? C832 N807 C825 C826 2.3(9) . . . . ? V5 N501 C508 N502 20.7(12) . . . . ? V5 N501 C508 C507 -159.1(5) . . . . ? V5 N503 C509 N502 -18.0(11) . . . . ? V5 N503 C509 C510 164.5(5) . . . . ? V5 N503 C516 N504 11.7(11) . . . . ? V5 N503 C516 C515 -166.0(5) . . . . ? V5 N503 C516 Cs4 77.6(5) . . . . ? V5 N505 C517 N504 -13.8(11) . . . . ? V5 N505 C517 C518 168.9(5) . . . . ? V5 N505 C517 Cs4 -93.4(5) . . . . ? V5 N505 C524 N506 17.9(11) . . . . ? V5 N505 C524 C523 -168.6(5) . . . . ? V5 N507 C525 N506 -14.4(12) . . . . ? V5 N507 C525 C526 168.5(5) . . . . ? V5 N507 C532 N508 12.9(12) . . . . ? V5 N507 C532 C531 -169.1(5) . . . . ? C501 N501 C508 N502 179.4(8) . . . . ? C501 N501 C508 C507 -0.3(9) . . . . ? C501 C502 C503 C504 177.7(8) . . . . ? C501 C502 C507 C506 -179.7(7) . . . . ? C501 C502 C507 C508 0.0(9) . . . . ? C501 N508 C532 N507 -0.9(13) . . . . ? C501 N508 C532 C531 -178.8(7) . . . . ? N501 C501 C502 C503 -177.1(8) . . . . ? N501 C501 C502 C507 -0.2(9) . . . . ? N501 C501 N508 C532 6.9(12) . . . . ? C502 C501 N501 V5 158.3(5) . . . . ? C502 C501 N501 C508 0.4(9) . . . . ? C502 C501 N508 C532 -175.9(8) . . . . ? C502 C503 C504 C505 1.1(13) . . . . ? C502 C507 C508 N501 0.2(9) . . . . ? C502 C507 C508 N502 -179.6(8) . . . . ? N502 C509 C510 C511 3.0(14) . . . . ? N502 C509 C510 C515 -173.6(7) . . . . ? C503 C502 C507 C506 -2.5(12) . . . . ? C503 C502 C507 C508 177.2(7) . . . . ? C503 C504 C505 C506 -2.1(14) . . . . ? N503 C509 C510 C511 -179.2(9) . . . . ? N503 C509 C510 C515 4.2(9) . . . . ? C504 C505 C506 C507 0.8(14) . . . . ? N504 C517 C518 C519 0.4(14) . . . . ? N504 C517 C518 C523 -179.7(7) . . . . ? N504 C517 C518 Cs4 -80.6(8) . . . . ? C505 C506 C507 C502 1.4(13) . . . . ? C505 C506 C507 C508 -178.2(9) . . . . ? N505 C517 C518 C519 177.8(8) . . . . ? N505 C517 C518 C523 -2.2(9) . . . . ? N505 C517 C518 Cs4 96.9(6) . . . . ? C506 C507 C508 N501 179.8(8) . . . . ? C506 C507 C508 N502 0.0(15) . . . . ? N506 C525 C526 C527 3.5(14) . . . . ? N506 C525 C526 C531 -176.2(8) . . . . ? C507 C502 C503 C504 1.2(12) . . . . ? N507 C525 C526 C527 -179.2(9) . . . . ? N507 C525 C526 C531 1.1(9) . . . . ? C508 N502 C509 N503 -3.5(13) . . . . ? C508 N502 C509 C510 173.8(7) . . . . ? N508 C501 N501 V5 -24.2(11) . . . . ? N508 C501 N501 C508 177.8(7) . . . . ? N508 C501 C502 C503 5.3(13) . . . . ? N508 C501 C502 C507 -177.8(7) . . . . ? C509 N502 C508 N501 1.8(13) . . . . ? C509 N502 C508 C507 -178.4(8) . . . . ? C509 N503 C516 N504 179.3(8) . . . . ? C509 N503 C516 C515 1.5(8) . . . . ? C509 N503 C516 Cs4 -114.9(5) . . . . ? C509 C510 C511 C512 -179.8(9) . . . . ? C509 C510 C515 C514 178.3(7) . . . . ? C509 C510 C515 C516 -3.2(8) . . . . ? C510 C511 C512 C513 1.9(14) . . . . ? C510 C515 C516 N503 1.3(9) . . . . ? C510 C515 C516 N504 -176.6(8) . . . . ? C510 C515 C516 Cs4 107.4(6) . . . . ? C511 C510 C515 C514 1.3(13) . . . . ? C511 C510 C515 C516 179.7(8) . . . . ? C511 C512 C513 C514 2.3(15) . . . . ? C512 C513 C514 C515 -4.6(14) . . . . ? C513 C514 C515 C510 2.9(12) . . . . ? C513 C514 C515 C516 -175.1(8) . . . . ? C514 C515 C516 N503 179.5(8) . . . . ? C514 C515 C516 N504 1.6(14) . . . . ? C514 C515 C516 Cs4 -74.4(10) . . . . ? C515 C510 C511 C512 -3.7(13) . . . . ? C516 N503 C509 N502 174.0(8) . . . . ? C516 N503 C509 C510 -3.6(8) . . . . ? C516 N504 C517 N505 -1.2(13) . . . . ? C516 N504 C517 C518 175.8(8) . . . . ? C516 N504 C517 Cs4 86.2(8) . . . . ? C517 N504 C516 N503 2.5(13) . . . . ? C517 N504 C516 C515 179.9(7) . . . . ? C517 N504 C516 Cs4 -78.2(7) . . . . ? C517 N505 C524 N506 -175.9(8) . . . . ? C517 N505 C524 C523 -2.4(9) . . . . ? C517 C518 C519 C520 178.3(9) . . . . ? C517 C518 C523 C522 179.6(7) . . . . ? C517 C518 C523 C524 0.8(9) . . . . ? C518 C519 C520 C521 4.6(13) . . . . ? C518 C523 C524 N505 1.0(9) . . . . ? C518 C523 C524 N506 174.9(7) . . . . ? C519 C518 C523 C522 -0.5(12) . . . . ? C519 C518 C523 C524 -179.3(7) . . . . ? C519 C520 C521 C522 -5.7(14) . . . . ? C520 C521 C522 C523 3.5(13) . . . . ? C521 C522 C523 C518 -0.5(12) . . . . ? C521 C522 C523 C524 178.0(9) . . . . ? C522 C523 C524 N505 -177.7(8) . . . . ? C522 C523 C524 N506 -3.8(14) . . . . ? C523 C518 C519 C520 -1.6(12) . . . . ? C524 N505 C517 N504 -179.8(8) . . . . ? C524 N505 C517 C518 2.8(8) . . . . ? C524 N505 C517 Cs4 100.5(5) . . . . ? C524 N506 C525 N507 -6.0(13) . . . . ? C524 N506 C525 C526 170.6(7) . . . . ? C525 N506 C524 N505 4.0(13) . . . . ? C525 N506 C524 C523 -168.7(8) . . . . ? C525 N507 C532 N508 -178.4(8) . . . . ? C525 N507 C532 C531 -0.4(8) . . . . ? C525 C526 C527 C528 -175.4(9) . . . . ? C525 C526 C531 C530 177.9(8) . . . . ? C525 C526 C531 C532 -1.3(9) . . . . ? C526 C527 C528 C529 -4.6(14) . . . . ? C526 C531 C532 N507 1.1(9) . . . . ? C526 C531 C532 N508 179.3(8) . . . . ? C527 C526 C531 C530 -1.8(14) . . . . ? C527 C526 C531 C532 179.0(8) . . . . ? C527 C528 C529 C530 2.5(15) . . . . ? C528 C529 C530 C531 0.2(13) . . . . ? C529 C530 C531 C526 -0.5(13) . . . . ? C529 C530 C531 C532 178.5(8) . . . . ? C530 C531 C532 N507 -178.1(9) . . . . ? C530 C531 C532 N508 0.2(14) . . . . ? C531 C526 C527 C528 4.3(13) . . . . ? C532 N507 C525 N506 176.7(8) . . . . ? C532 N507 C525 C526 -0.4(8) . . . . ? V2 N201 C208 N202 20.0(14) . . . . ? V2 N201 C208 C207 -171.0(6) . . . . ? V2 N203 C209 N202 -11.3(14) . . . . ? V2 N203 C209 C210 172.5(6) . . . . ? V2 N203 C216 N204 6.5(14) . . . . ? V2 N203 C216 C215 -171.8(7) . . . . ? V2 N203 C216 Cs3 87.6(7) . . . . ? V2 N205 C217 N204 -15.0(14) . . . . ? V2 N205 C217 C218 166.5(6) . . . . ? V2 N205 C217 Cs3 -78.2(6) . . . . ? V2 N205 C224 N206 15.8(13) . . . . ? V2 N205 C224 C223 -165.9(6) . . . . ? V2 N207 C225 N206 -18.5(12) . . . . ? V2 N207 C225 C226 161.9(6) . . . . ? V2 N207 C232 N208 15.7(13) . . . . ? V2 N207 C232 C231 -160.6(6) . . . . ? C201 N201 C208 N202 -168.6(9) . . . . ? C201 N201 C208 C207 0.4(10) . . . . ? C201 C202 C203 C204 -179.7(10) . . . . ? C201 C202 C207 C206 174.3(9) . . . . ? C201 C202 C207 C208 -1.1(10) . . . . ? C201 N208 C232 N207 -0.7(15) . . . . ? C201 N208 C232 C231 175.2(9) . . . . ? N201 C201 C202 C203 -177.8(10) . . . . ? N201 C201 C202 C207 1.4(11) . . . . ? N201 C201 N208 C232 -4.8(15) . . . . ? C202 C201 N201 V2 170.3(6) . . . . ? C202 C201 N201 C208 -1.1(10) . . . . ? C202 C201 N208 C232 179.9(9) . . . . ? C202 C203 C204 C205 2.1(16) . . . . ? C202 C207 C208 N201 0.5(11) . . . . ? C202 C207 C208 N202 170.5(8) . . . . ? N202 C209 C210 C211 3.9(18) . . . . ? N202 C209 C210 C215 -175.9(8) . . . . ? C203 C202 C207 C206 -6.4(14) . . . . ? C203 C202 C207 C208 178.2(8) . . . . ? C203 C204 C205 C206 -0.5(16) . . . . ? N203 C209 C210 C211 -179.6(11) . . . . ? N203 C209 C210 C215 0.6(11) . . . . ? C204 C205 C206 C207 -4.5(15) . . . . ? N204 C217 C218 C219 2.0(17) . . . . ? N204 C217 C218 C223 -178.4(9) . . . . ? C205 C206 C207 C202 8.0(15) . . . . ? C205 C206 C207 C208 -178.3(10) . . . . ? N205 C217 C218 C219 -179.4(10) . . . . ? N205 C217 C218 C223 0.3(11) . . . . ? C206 C207 C208 N201 -174.0(10) . . . . ? C206 C207 C208 N202 -4.0(17) . . . . ? N206 C225 C226 C227 2.7(16) . . . . ? N206 C225 C226 C231 -179.6(8) . . . . ? C207 C202 C203 C204 1.2(15) . . . . ? N207 C225 C226 C227 -177.7(10) . . . . ? N207 C225 C226 C231 0.0(10) . . . . ? C208 N202 C209 N203 -4.3(15) . . . . ? C208 N202 C209 C210 171.6(9) . . . . ? N208 C201 N201 V2 -5.6(14) . . . . ? N208 C201 N201 C208 -177.0(10) . . . . ? N208 C201 C202 C203 -1.7(17) . . . . ? N208 C201 C202 C207 177.5(9) . . . . ? C209 N202 C208 N201 0.0(15) . . . . ? C209 N202 C208 C207 -168.4(8) . . . . ? C209 N203 C216 N204 -179.7(9) . . . . ? C209 N203 C216 C215 2.0(10) . . . . ? C209 N203 C216 Cs3 -98.6(6) . . . . ? C209 C210 C211 C212 -179.5(11) . . . . ? C209 C210 C215 C214 178.7(10) . . . . ? C209 C210 C215 C216 0.6(11) . . . . ? C209 C210 C215 Cs3 64.1(8) . . . . ? C210 C211 C212 C213 4.6(18) . . . . ? C210 C215 C216 N203 -1.6(11) . . . . ? C210 C215 C216 N204 180.0(9) . . . . ? C210 C215 C216 Cs3 97.9(7) . . . . ? C211 C210 C215 C214 -1.2(15) . . . . ? C211 C210 C215 C216 -179.3(9) . . . . ? C211 C210 C215 Cs3 -115.8(8) . . . . ? C211 C212 C213 C214 -9.0(19) . . . . ? C212 C213 C214 C215 7.8(17) . . . . ? C213 C214 C215 C210 -2.8(16) . . . . ? C213 C214 C215 C216 174.6(11) . . . . ? C213 C214 C215 Cs3 112.5(10) . . . . ? C214 C215 C216 N203 -179.4(11) . . . . ? C214 C215 C216 N204 2.2(18) . . . . ? C214 C215 C216 Cs3 -79.8(12) . . . . ? C215 C210 C211 C212 0.3(15) . . . . ? C216 N203 C209 N202 174.7(9) . . . . ? C216 N203 C209 C210 -1.5(10) . . . . ? C216 N204 C217 N205 1.6(15) . . . . ? C216 N204 C217 C218 179.9(9) . . . . ? C216 N204 C217 Cs3 77.5(8) . . . . ? C217 N204 C216 N203 3.2(14) . . . . ? C217 N204 C216 C215 -178.6(9) . . . . ? C217 N204 C216 Cs3 -86.5(8) . . . . ? C217 N205 C224 N206 -176.6(9) . . . . ? C217 N205 C224 C223 1.7(10) . . . . ? C217 C218 C219 C220 -179.1(10) . . . . ? C217 C218 C223 C222 -175.6(9) . . . . ? C217 C218 C223 C224 0.8(11) . . . . ? C218 C219 C220 C221 -5.5(16) . . . . ? C218 C223 C224 N205 -1.5(11) . . . . ? C218 C223 C224 N206 176.7(9) . . . . ? C219 C218 C223 C222 4.1(15) . . . . ? C219 C218 C223 C224 -179.5(9) . . . . ? C219 C220 C221 C222 4.1(18) . . . . ? C220 C221 C222 C223 1.3(17) . . . . ? C221 C222 C223 C218 -5.4(15) . . . . ? C221 C222 C223 C224 179.0(11) . . . . ? C222 C223 C224 N205 174.4(10) . . . . ? C222 C223 C224 N206 -7.3(17) . . . . ? C223 C218 C219 C220 1.3(15) . . . . ? C224 N205 C217 N204 177.3(9) . . . . ? C224 N205 C217 C218 -1.2(10) . . . . ? C224 N205 C217 Cs3 114.1(6) . . . . ? C224 N206 C225 N207 -3.8(14) . . . . ? C224 N206 C225 C226 175.7(8) . . . . ? C225 N206 C224 N205 4.9(14) . . . . ? C225 N206 C224 C223 -173.0(9) . . . . ? C225 N207 C232 N208 -179.5(9) . . . . ? C225 N207 C232 C231 4.2(10) . . . . ? C225 C226 C227 C228 172.8(10) . . . . ? C225 C226 C231 C230 -176.7(8) . . . . ? C225 C226 C231 C232 2.5(10) . . . . ? C226 C227 C228 C229 3.5(15) . . . . ? C226 C231 C232 N207 -4.2(10) . . . . ? C226 C231 C232 N208 179.3(8) . . . . ? C227 C226 C231 C230 1.4(13) . . . . ? C227 C226 C231 C232 -179.3(8) . . . . ? C227 C228 C229 C230 1.0(16) . . . . ? C228 C229 C230 C231 -4.4(15) . . . . ? C229 C230 C231 C226 3.1(14) . . . . ? C229 C230 C231 C232 -175.9(11) . . . . ? C230 C231 C232 N207 174.8(10) . . . . ? C230 C231 C232 N208 -1.7(17) . . . . ? C231 C226 C227 C228 -4.6(13) . . . . ? C232 N207 C225 N206 177.0(8) . . . . ? C232 N207 C225 C226 -2.6(10) . . . . ? Cs1 C101 N101 C107 -116.9(8) . . . . ? Cs1 C101 N101 C113 111.5(8) . . . . ? Cs1 C101 C102 O101 39.3(7) . . . . ? Cs1 N101 C107 C108 -42.9(10) . . . . ? Cs1 N101 C113 C114 -54.3(10) . . . . ? Cs1 O101 C102 C101 -58.0(9) . . . . ? Cs1 O101 C103 C104 47.4(9) . . . . ? Cs1 N102 C106 C105 -46.1(9) . . . . ? Cs1 N102 C112 C111 -43.4(10) . . . . ? Cs1 N102 C118 C117 -39.4(9) . . . . ? Cs1 O102 C104 C103 56.4(8) . . . . ? Cs1 O102 C105 C106 -53.5(9) . . . . ? Cs1 C103 C104 O102 -41.8(6) . . . . ? Cs1 O103 C108 C107 -53.5(10) . . . . ? Cs1 O103 C109 C110 54.5(10) . . . . ? Cs1 O104 C110 C109 46.4(9) . . . . ? Cs1 O104 C111 C112 -54.6(9) . . . . ? Cs1 C105 C106 N102 35.0(7) . . . . ? Cs1 O105 C114 C113 -42.9(10) . . . . ? Cs1 O105 C115 C116 41.9(10) . . . . ? Cs1 O106 C116 C115 57.7(10) . . . . ? Cs1 O106 C117 C118 -59.9(9) . . . . ? Cs1 C107 C108 O103 36.6(7) . . . . ? Cs1 C109 C110 O104 -33.2(7) . . . . ? Cs1 C111 C112 N102 32.6(8) . . . . ? Cs1 C113 C114 O105 27.8(7) . . . . ? Cs1 C115 C116 O106 -42.5(7) . . . . ? Cs1 C117 C118 N102 30.3(7) . . . . ? C101 N101 C107 Cs1 114.2(8) . . . . ? C101 N101 C107 C108 71.3(11) . . . . ? C101 N101 C113 Cs1 -111.0(8) . . . . ? C101 N101 C113 C114 -165.3(9) . . . . ? N101 C101 C102 Cs1 30.7(8) . . . . ? N101 C101 C102 O101 70.0(12) . . . . ? N101 C107 C108 Cs1 32.4(7) . . . . ? N101 C107 C108 O103 69.0(11) . . . . ? N101 C113 C114 Cs1 40.9(8) . . . . ? N101 C113 C114 O105 68.8(11) . . . . ? O101 C103 C104 Cs1 -34.3(7) . . . . ? O101 C103 C104 O102 -76.1(10) . . . . ? C102 C101 N101 Cs1 -38.4(10) . . . . ? C102 C101 N101 C107 -155.3(9) . . . . ? C102 C101 N101 C113 73.1(11) . . . . ? C102 O101 C103 Cs1 125.9(9) . . . . ? C102 O101 C103 C104 173.3(8) . . . . ? O102 C105 C106 Cs1 37.3(7) . . . . ? O102 C105 C106 N102 72.3(11) . . . . ? C103 O101 C102 Cs1 -125.3(9) . . . . ? C103 O101 C102 C101 176.7(8) . . . . ? O103 C109 C110 Cs1 -38.3(7) . . . . ? O103 C109 C110 O104 -71.5(11) . . . . ? C104 O102 C105 Cs1 -118.2(8) . . . . ? C104 O102 C105 C106 -171.6(8) . . . . ? O104 C111 C112 Cs1 37.7(6) . . . . ? O104 C111 C112 N102 70.3(11) . . . . ? C105 O102 C104 Cs1 121.1(8) . . . . ? C105 O102 C104 C103 177.5(8) . . . . ? O105 C115 C116 Cs1 -27.5(7) . . . . ? O105 C115 C116 O106 -70.1(11) . . . . ? C106 N102 C112 Cs1 -117.2(8) . . . . ? C106 N102 C112 C111 -160.6(9) . . . . ? C106 N102 C118 Cs1 116.9(8) . . . . ? C106 N102 C118 C117 77.5(10) . . . . ? O106 C117 C118 Cs1 43.5(7) . . . . ? O106 C117 C118 N102 73.8(11) . . . . ? C107 N101 C113 Cs1 121.1(9) . . . . ? C107 N101 C113 C114 66.8(12) . . . . ? C108 O103 C109 Cs1 125.7(8) . . . . ? C108 O103 C109 C110 -179.8(9) . . . . ? C109 O103 C108 Cs1 -124.2(9) . . . . ? C109 O103 C108 C107 -177.7(9) . . . . ? C110 O104 C111 Cs1 -128.3(8) . . . . ? C110 O104 C111 C112 177.1(8) . . . . ? C111 O104 C110 Cs1 128.2(8) . . . . ? C111 O104 C110 C109 174.6(8) . . . . ? C112 N102 C106 Cs1 118.2(8) . . . . ? C112 N102 C106 C105 72.1(11) . . . . ? C112 N102 C118 Cs1 -119.3(8) . . . . ? C112 N102 C118 C117 -158.7(9) . . . . ? C113 N101 C107 Cs1 -119.2(9) . . . . ? C113 N101 C107 C108 -162.2(9) . . . . ? C114 O105 C115 Cs1 145.7(10) . . . . ? C114 O105 C115 C116 -172.4(8) . . . . ? C115 O105 C114 Cs1 -145.7(10) . . . . ? C115 O105 C114 C113 171.4(9) . . . . ? C116 O106 C117 Cs1 -115.4(8) . . . . ? C116 O106 C117 C118 -175.3(8) . . . . ? C117 O106 C116 Cs1 116.0(8) . . . . ? C117 O106 C116 C115 173.7(9) . . . . ? C118 N102 C106 Cs1 -117.6(8) . . . . ? C118 N102 C106 C105 -163.6(8) . . . . ? C118 N102 C112 Cs1 119.0(8) . . . . ? C118 N102 C112 C111 75.6(11) . . . . ? Cs7 C701 N701 C707 -118.6(6) . . . . ? Cs7 C701 N701 C713 122.9(7) . . . . ? Cs7 C701 C702 O701 -28.0(5) . . . . ? Cs7 N701 C707 C708 44.2(8) . . . . ? Cs7 N701 C713 C714 39.5(8) . . . . ? Cs7 O701 C702 C701 43.4(8) . . . . ? Cs7 O701 C703 C704 -39.9(8) . . . . ? Cs7 N702 C706 C705 40.7(9) . . . . ? Cs7 N702 C712 C711 41.3(8) . . . . ? Cs7 N702 C718 C717 44.7(9) . . . . ? Cs7 O702 C704 C703 -57.2(7) . . . . ? Cs7 O702 C705 C706 57.3(8) . . . . ? Cs7 C703 C704 O702 40.7(6) . . . . ? Cs7 O703 C708 C707 49.5(8) . . . . ? Cs7 O703 C709 C710 -50.2(8) . . . . ? Cs7 O704 C710 C709 -50.3(8) . . . . ? Cs7 O704 C711 C712 56.1(7) . . . . ? Cs7 C705 C706 N702 -30.6(7) . . . . ? Cs7 O705 C714 C713 60.9(7) . . . . ? Cs7 O705 C715 C716 -46.9(7) . . . . ? Cs7 O706 C716 C715 -58.2(7) . . . . ? Cs7 O706 C717 C718 48.0(9) . . . . ? Cs7 C707 C708 O703 -33.5(6) . . . . ? Cs7 C709 C710 O704 34.5(6) . . . . ? Cs7 C711 C712 N702 -30.7(6) . . . . ? Cs7 C713 C714 O705 -41.9(5) . . . . ? Cs7 C715 C716 O706 41.7(5) . . . . ? Cs7 C717 C718 N702 -32.6(7) . . . . ? C701 N701 C707 Cs7 115.9(6) . . . . ? C701 N701 C707 C708 160.1(7) . . . . ? C701 N701 C713 Cs7 -120.0(7) . . . . ? C701 N701 C713 C714 -80.5(9) . . . . ? N701 C701 C702 Cs7 -33.4(6) . . . . ? N701 C701 C702 O701 -61.4(9) . . . . ? N701 C707 C708 Cs7 -31.9(6) . . . . ? N701 C707 C708 O703 -65.4(9) . . . . ? N701 C713 C714 Cs7 -29.2(6) . . . . ? N701 C713 C714 O705 -71.1(9) . . . . ? O701 C703 C704 Cs7 26.8(6) . . . . ? O701 C703 C704 O702 67.5(9) . . . . ? C702 C701 N701 Cs7 44.4(8) . . . . ? C702 C701 N701 C707 -74.2(9) . . . . ? C702 C701 N701 C713 167.3(8) . . . . ? C702 O701 C703 Cs7 -145.0(8) . . . . ? C702 O701 C703 C704 175.1(6) . . . . ? O702 C705 C706 Cs7 -41.3(6) . . . . ? O702 C705 C706 N702 -71.9(10) . . . . ? C703 O701 C702 Cs7 144.5(8) . . . . ? C703 O701 C702 C701 -172.1(7) . . . . ? O703 C709 C710 Cs7 35.5(6) . . . . ? O703 C709 C710 O704 70.0(9) . . . . ? C704 O702 C705 Cs7 117.4(6) . . . . ? C704 O702 C705 C706 174.7(7) . . . . ? O704 C711 C712 Cs7 -39.4(5) . . . . ? O704 C711 C712 N702 -70.1(10) . . . . ? C705 O702 C704 Cs7 -116.6(7) . . . . ? C705 O702 C704 C703 -173.8(7) . . . . ? O705 C715 C716 Cs7 34.1(6) . . . . ? O705 C715 C716 O706 75.8(8) . . . . ? C706 N702 C712 Cs7 -118.6(7) . . . . ? C706 N702 C712 C711 -77.3(9) . . . . ? C706 N702 C718 Cs7 119.9(7) . . . . ? C706 N702 C718 C717 164.5(8) . . . . ? O706 C717 C718 Cs7 -33.4(6) . . . . ? O706 C717 C718 N702 -66.0(11) . . . . ? C707 N701 C713 Cs7 124.4(7) . . . . ? C707 N701 C713 C714 163.8(7) . . . . ? C708 O703 C709 Cs7 -128.7(7) . . . . ? C708 O703 C709 C710 -179.0(7) . . . . ? C709 O703 C708 Cs7 127.1(7) . . . . ? C709 O703 C708 C707 176.6(7) . . . . ? C710 O704 C711 Cs7 125.5(7) . . . . ? C710 O704 C711 C712 -178.4(7) . . . . ? C711 O704 C710 Cs7 -123.2(7) . . . . ? C711 O704 C710 C709 -173.5(7) . . . . ? C712 N702 C706 Cs7 118.8(7) . . . . ? C712 N702 C706 C705 159.5(8) . . . . ? C712 N702 C718 Cs7 -120.2(7) . . . . ? C712 N702 C718 C717 -75.6(10) . . . . ? C713 N701 C707 Cs7 -124.9(7) . . . . ? C713 N701 C707 C708 -80.8(8) . . . . ? C714 O705 C715 Cs7 -122.7(7) . . . . ? C714 O705 C715 C716 -169.5(7) . . . . ? C715 O705 C714 Cs7 123.8(7) . . . . ? C715 O705 C714 C713 -175.4(7) . . . . ? C716 O706 C717 Cs7 121.3(7) . . . . ? C716 O706 C717 C718 169.3(7) . . . . ? C717 O706 C716 Cs7 -124.8(7) . . . . ? C717 O706 C716 C715 177.0(7) . . . . ? C718 N702 C706 Cs7 -120.2(7) . . . . ? C718 N702 C706 C705 -79.5(10) . . . . ? C718 N702 C712 Cs7 120.3(8) . . . . ? C718 N702 C712 C711 161.6(8) . . . . ? Cs9 C901 N901 C907 -116.4(9) . . . . ? Cs9 C901 N901 C913 120.6(9) . . . . ? Cs9 C901 C902 O901 -37.3(7) . . . . ? Cs9 N901 C907 C908 45.3(11) . . . . ? Cs9 N901 C913 C914 47.0(10) . . . . ? Cs9 O901 C902 C901 55.4(10) . . . . ? Cs9 O901 C903 C904 -45.9(9) . . . . ? Cs9 N902 C906 C905 40.2(12) . . . . ? Cs9 N902 C912 C911 49.8(11) . . . . ? Cs9 N902 C918 C917 38.1(10) . . . . ? Cs9 O902 C904 C903 -54.6(8) . . . . ? Cs9 O902 C905 C906 49.2(10) . . . . ? Cs9 C903 C904 O902 37.4(6) . . . . ? Cs9 O903 C908 C907 49.5(9) . . . . ? Cs9 O903 C909 C910 -48.5(9) . . . . ? Cs9 O904 C910 C909 -53.2(8) . . . . ? Cs9 O904 C911 C912 51.4(10) . . . . ? Cs9 C905 C906 N902 -29.3(9) . . . . ? Cs9 O905 C914 C913 51.1(9) . . . . ? Cs9 O905 C915 C916 -49.7(10) . . . . ? Cs9 O906 C916 C915 -50.4(9) . . . . ? Cs9 O906 C917 C918 61.6(9) . . . . ? Cs9 C907 C908 O903 -33.2(6) . . . . ? Cs9 C909 C910 O904 37.7(6) . . . . ? Cs9 C911 C912 N902 -36.4(9) . . . . ? Cs9 C913 C914 O905 -35.1(6) . . . . ? Cs9 C915 C916 O906 36.5(7) . . . . ? Cs9 C917 C918 N902 -30.6(8) . . . . ? C901 N901 C907 Cs9 117.2(9) . . . . ? C901 N901 C907 C908 162.5(10) . . . . ? C901 N901 C913 Cs9 -121.1(9) . . . . ? C901 N901 C913 C914 -74.2(12) . . . . ? N901 C901 C902 Cs9 -30.1(9) . . . . ? N901 C901 C902 O901 -67.4(13) . . . . ? N901 C907 C908 Cs9 -33.9(8) . . . . ? N901 C907 C908 O903 -67.1(12) . . . . ? N901 C913 C914 Cs9 -34.9(8) . . . . ? N901 C913 C914 O905 -70.0(11) . . . . ? O901 C903 C904 Cs9 31.1(7) . . . . ? O901 C903 C904 O902 68.5(10) . . . . ? C902 C901 N901 Cs9 40.1(11) . . . . ? C902 C901 N901 C907 -76.2(12) . . . . ? C902 C901 N901 C913 160.8(10) . . . . ? C902 O901 C903 Cs9 -129.4(9) . . . . ? C902 O901 C903 C904 -175.2(8) . . . . ? O902 C905 C906 Cs9 -33.9(7) . . . . ? O902 C905 C906 N902 -63.2(13) . . . . ? C903 O901 C902 Cs9 132.0(8) . . . . ? C903 O901 C902 C901 -172.7(9) . . . . ? O903 C909 C910 Cs9 32.5(6) . . . . ? O903 C909 C910 O904 70.2(10) . . . . ? C904 O902 C905 Cs9 126.2(8) . . . . ? C904 O902 C905 C906 175.4(9) . . . . ? O904 C911 C912 Cs9 -36.8(7) . . . . ? O904 C911 C912 N902 -73.2(13) . . . . ? C905 O902 C904 Cs9 -126.8(8) . . . . ? C905 O902 C904 C903 178.6(8) . . . . ? O905 C915 C916 Cs9 33.3(7) . . . . ? O905 C915 C916 O906 69.8(11) . . . . ? C906 N902 C912 Cs9 -126.9(11) . . . . ? C906 N902 C912 C911 -77.1(13) . . . . ? C906 N902 C918 Cs9 119.5(9) . . . . ? C906 N902 C918 C917 157.6(9) . . . . ? O906 C917 C918 Cs9 -46.9(7) . . . . ? O906 C917 C918 N902 -77.5(12) . . . . ? C907 N901 C913 Cs9 118.5(9) . . . . ? C907 N901 C913 C914 165.5(9) . . . . ? C908 O903 C909 Cs9 -133.6(8) . . . . ? C908 O903 C909 C910 178.0(7) . . . . ? C909 O903 C908 Cs9 135.0(8) . . . . ? C909 O903 C908 C907 -175.5(8) . . . . ? C910 O904 C911 Cs9 123.8(9) . . . . ? C910 O904 C911 C912 175.2(9) . . . . ? C911 O904 C910 Cs9 -123.1(9) . . . . ? C911 O904 C910 C909 -176.3(8) . . . . ? C912 N902 C906 Cs9 125.7(11) . . . . ? C912 N902 C906 C905 165.9(10) . . . . ? C912 N902 C918 Cs9 -116.4(10) . . . . ? C912 N902 C918 C917 -78.3(11) . . . . ? C913 N901 C907 Cs9 -118.7(9) . . . . ? C913 N901 C907 C908 -73.4(12) . . . . ? C914 O905 C915 Cs9 -127.7(8) . . . . ? C914 O905 C915 C916 -177.3(8) . . . . ? C915 O905 C914 Cs9 130.0(8) . . . . ? C915 O905 C914 C913 -178.9(9) . . . . ? C916 O906 C917 Cs9 116.6(8) . . . . ? C916 O906 C917 C918 178.2(8) . . . . ? C917 O906 C916 Cs9 -113.7(9) . . . . ? C917 O906 C916 C915 -164.1(9) . . . . ? C918 N902 C906 Cs9 -115.7(9) . . . . ? C918 N902 C906 C905 -75.5(12) . . . . ? C918 N902 C912 Cs9 114.0(9) . . . . ? C918 N902 C912 C911 163.8(10) . . . . ? Cs3 N204 C216 N203 89.7(9) . . . . ? Cs3 N204 C216 C215 -92.2(9) . . . . ? Cs3 N204 C217 N205 -75.9(10) . . . . ? Cs3 N204 C217 C218 102.4(8) . . . . ? Cs3 C215 C216 N203 -99.5(7) . . . . ? Cs3 C215 C216 N204 82.1(9) . . . . ? Cs3 C217 C218 C219 77.1(12) . . . . ? Cs3 C217 C218 C223 -103.2(7) . . . . ? Cs3 C301 N301 C307 -97.6(8) . . . . ? Cs3 C301 N301 C313 136.4(8) . . . . ? Cs3 C301 C302 O301 -6.4(8) . . . . ? Cs3 N301 C307 C308 68.3(10) . . . . ? Cs3 N301 C313 C314 15.8(13) . . . . ? Cs3 O301 C302 C301 9.1(11) . . . . ? Cs3 O301 C303 C304 -35.7(13) . . . . ? Cs3 N302 C306 C305 68.0(10) . . . . ? Cs3 N302 C312 C311 -74.3(9) . . . . ? Cs3 N302 C318 C317 20.7(17) . . . . ? Cs3 O302 C304 C303 -52.0(11) . . . . ? Cs3 O302 C305 C306 36.5(13) . . . . ? Cs3 C303 C304 O302 35.9(8) . . . . ? Cs3 O303 C308 C307 28.0(12) . . . . ? Cs3 O303 C309 C310 -44.8(10) . . . . ? Cs3 O304 C310 C309 -53.6(10) . . . . ? Cs3 O304 C311 C312 18.0(12) . . . . ? Cs3 C305 C306 N302 -53.1(8) . . . . ? Cs3 C307 C308 O303 -19.7(8) . . . . ? Cs3 C309 C310 O304 34.7(7) . . . . ? Cs3 C311 C312 N302 60.9(8) . . . . ? C301 N301 C307 Cs3 92.4(8) . . . . ? C301 N301 C307 C308 160.8(10) . . . . ? C301 N301 C313 C314 -95.7(11) . . . . ? N301 C301 C302 Cs3 62.2(9) . . . . ? N301 C301 C302 O301 55.8(13) . . . . ? N301 C307 C308 Cs3 -53.4(8) . . . . ? N301 C307 C308 O303 -73.1(13) . . . . ? N301 C313 C314 O305 -66.1(11) . . . . ? O301 C303 C304 Cs3 21.8(8) . . . . ? O301 C303 C304 O302 57.7(13) . . . . ? C302 C301 N301 Cs3 -76.1(10) . . . . ? C302 C301 N301 C307 -173.7(10) . . . . ? C302 C301 N301 C313 60.2(13) . . . . ? C302 O301 C303 Cs3 -162.5(12) . . . . ? C302 O301 C303 C304 161.8(10) . . . . ? O302 C305 C306 Cs3 -26.0(9) . . . . ? O302 C305 C306 N302 -79.2(13) . . . . ? C303 O301 C302 Cs3 163.0(12) . . . . ? C303 O301 C302 C301 172.1(10) . . . . ? O303 C309 C310 Cs3 29.9(7) . . . . ? O303 C309 C310 O304 64.6(11) . . . . ? C304 O302 C305 Cs3 130.0(10) . . . . ? C304 O302 C305 C306 166.5(10) . . . . ? O304 C311 C312 Cs3 -13.0(9) . . . . ? O304 C311 C312 N302 47.9(13) . . . . ? C305 O302 C304 Cs3 -132.0(10) . . . . ? C305 O302 C304 C303 176.0(10) . . . . ? O305 C315 C316 O306 78.6(11) . . . . ? C306 N302 C312 Cs3 -96.1(8) . . . . ? C306 N302 C312 C311 -170.4(10) . . . . ? C306 N302 C318 C317 136.4(11) . . . . ? O306 C317 C318 N302 -59.1(15) . . . . ? C307 N301 C313 C314 136.8(9) . . . . ? C308 O303 C309 Cs3 -142.1(10) . . . . ? C308 O303 C309 C310 173.1(9) . . . . ? C309 O303 C308 Cs3 142.1(10) . . . . ? C309 O303 C308 C307 170.1(9) . . . . ? C310 O304 C311 Cs3 137.8(11) . . . . ? C310 O304 C311 C312 155.8(9) . . . . ? C311 O304 C310 Cs3 -139.0(11) . . . . ? C311 O304 C310 C309 167.4(9) . . . . ? C312 N302 C306 Cs3 92.7(9) . . . . ? C312 N302 C306 C305 160.6(11) . . . . ? C312 N302 C318 C317 -92.0(13) . . . . ? C313 N301 C307 Cs3 -140.1(8) . . . . ? C313 N301 C307 C308 -71.8(12) . . . . ? C314 O305 C315 C316 -168.3(9) . . . . ? C315 O305 C314 C313 -174.8(8) . . . . ? C316 O306 C317 C318 -166.1(10) . . . . ? C317 O306 C316 C315 178.3(10) . . . . ? C318 N302 C306 Cs3 -138.6(10) . . . . ? C318 N302 C306 C305 -70.6(13) . . . . ? C318 N302 C312 Cs3 137.6(10) . . . . ? C318 N302 C312 C311 63.4(14) . . . . ? Cs6 C601 N601 C607 -117.7(7) . . . . ? Cs6 C601 N601 C613 117.6(7) . . . . ? Cs6 C601 C602 O601 34.8(5) . . . . ? Cs6 N601 C607 C608 -39.6(9) . . . . ? Cs6 N601 C613 C614 -45.2(8) . . . . ? Cs6 O601 C602 C601 -51.4(8) . . . . ? Cs6 O601 C603 C604 56.9(8) . . . . ? Cs6 N602 C606 C605 -42.3(9) . . . . ? Cs6 N602 C612 C611 -40.6(9) . . . . ? Cs6 N602 C618 C617 -46.3(10) . . . . ? Cs6 O602 C604 C603 49.0(9) . . . . ? Cs6 O602 C605 C606 -54.9(10) . . . . ? Cs6 C603 C604 O602 -35.2(7) . . . . ? Cs6 O603 C608 C607 -55.4(8) . . . . ? Cs6 O603 C609 C610 56.8(9) . . . . ? Cs6 O604 C610 C609 41.5(9) . . . . ? Cs6 O604 C611 C612 -51.9(8) . . . . ? Cs6 C605 C606 N602 31.4(7) . . . . ? Cs6 O605 C614 C613 -64.0(7) . . . . ? Cs6 O605 C615 C616 53.0(7) . . . . ? Cs6 O606 C616 C615 49.3(8) . . . . ? Cs6 O606 C617 C618 -47.5(10) . . . . ? Cs6 C607 C608 O603 39.1(6) . . . . ? Cs6 C609 C610 O604 -28.1(6) . . . . ? Cs6 C611 C612 N602 31.2(7) . . . . ? Cs6 C613 C614 O605 46.2(5) . . . . ? Cs6 C615 C616 O606 -35.2(6) . . . . ? Cs6 C617 C618 N602 35.2(8) . . . . ? C601 N601 C607 Cs6 116.9(6) . . . . ? C601 N601 C607 C608 77.3(10) . . . . ? C601 N601 C613 Cs6 -118.5(6) . . . . ? C601 N601 C613 C614 -163.7(7) . . . . ? N601 C601 C602 Cs6 34.1(5) . . . . ? N601 C601 C602 O601 68.9(9) . . . . ? N601 C607 C608 Cs6 29.5(7) . . . . ? N601 C607 C608 O603 68.7(11) . . . . ? N601 C613 C614 Cs6 34.8(6) . . . . ? N601 C613 C614 O605 80.9(8) . . . . ? O601 C603 C604 Cs6 -40.3(6) . . . . ? O601 C603 C604 O602 -75.5(10) . . . . ? C602 C601 N601 Cs6 -46.1(7) . . . . ? C602 C601 N601 C607 -163.8(7) . . . . ? C602 C601 N601 C613 71.5(8) . . . . ? C602 O601 C603 Cs6 127.9(7) . . . . ? C602 O601 C603 C604 -175.2(8) . . . . ? O602 C605 C606 Cs6 36.7(7) . . . . ? O602 C605 C606 N602 68.1(11) . . . . ? C603 O601 C602 Cs6 -124.9(8) . . . . ? C603 O601 C602 C601 -176.3(7) . . . . ? O603 C609 C610 Cs6 -41.0(7) . . . . ? O603 C609 C610 O604 -69.1(11) . . . . ? C604 O602 C605 Cs6 -127.2(9) . . . . ? C604 O602 C605 C606 177.9(8) . . . . ? O604 C611 C612 Cs6 34.5(6) . . . . ? O604 C611 C612 N602 65.7(11) . . . . ? C605 O602 C604 Cs6 129.7(9) . . . . ? C605 O602 C604 C603 178.6(9) . . . . ? O605 C615 C616 Cs6 -36.4(5) . . . . ? O605 C615 C616 O606 -71.6(9) . . . . ? C606 N602 C612 Cs6 -121.3(8) . . . . ? C606 N602 C612 C611 -161.9(8) . . . . ? C606 N602 C618 Cs6 119.8(8) . . . . ? C606 N602 C618 C617 73.6(11) . . . . ? O606 C617 C618 Cs6 33.2(8) . . . . ? O606 C617 C618 N602 68.4(12) . . . . ? C607 N601 C613 Cs6 119.4(7) . . . . ? C607 N601 C613 C614 74.2(9) . . . . ? C608 O603 C609 Cs6 120.2(7) . . . . ? C608 O603 C609 C610 176.9(9) . . . . ? C609 O603 C608 Cs6 -118.3(7) . . . . ? C609 O603 C608 C607 -173.7(8) . . . . ? C610 O604 C611 Cs6 -135.9(8) . . . . ? C610 O604 C611 C612 172.2(7) . . . . ? C611 O604 C610 Cs6 135.9(8) . . . . ? C611 O604 C610 C609 177.4(8) . . . . ? C612 N602 C606 Cs6 119.4(8) . . . . ? C612 N602 C606 C605 77.1(10) . . . . ? C612 N602 C618 Cs6 -115.3(8) . . . . ? C612 N602 C618 C617 -161.6(9) . . . . ? C613 N601 C607 Cs6 -117.9(7) . . . . ? C613 N601 C607 C608 -157.5(8) . . . . ? C614 O605 C615 Cs6 116.1(6) . . . . ? C614 O605 C615 C616 169.1(6) . . . . ? C615 O605 C614 Cs6 -122.3(6) . . . . ? C615 O605 C614 C613 173.7(7) . . . . ? C616 O606 C617 Cs6 -130.7(10) . . . . ? C616 O606 C617 C618 -178.2(8) . . . . ? C617 O606 C616 Cs6 132.7(10) . . . . ? C617 O606 C616 C615 -178.0(8) . . . . ? C618 N602 C606 Cs6 -117.6(8) . . . . ? C618 N602 C606 C605 -160.0(9) . . . . ? C618 N602 C612 Cs6 115.1(8) . . . . ? C618 N602 C612 C611 74.5(10) . . . . ? Cs4 N504 C516 N503 80.7(8) . . . . ? Cs4 N504 C516 C515 -101.9(7) . . . . ? Cs4 N504 C517 N505 -87.4(8) . . . . ? Cs4 N504 C517 C518 89.6(7) . . . . ? Cs4 N505 C517 N504 79.7(8) . . . . ? Cs4 N505 C517 C518 -97.7(6) . . . . ? Cs4 N505 C524 N506 -108.0(8) . . . . ? Cs4 N505 C524 C523 65.6(6) . . . . ? Cs4 C517 C518 C519 81.0(9) . . . . ? Cs4 C517 C518 C523 -99.1(6) . . . . ? Cs4 C518 C519 C520 -117.7(8) . . . . ? Cs4 C518 C523 C522 113.7(7) . . . . ? Cs4 C518 C523 C524 -65.1(6) . . . . ? Cs4 C401 N401 C407 97.3(7) . . . . ? Cs4 C401 N401 C413 -137.0(8) . . . . ? Cs4 C401 C402 O401 7.3(8) . . . . ? Cs4 N401 C407 C408 -69.7(8) . . . . ? Cs4 N401 C413 C414 -10.8(16) . . . . ? Cs4 O401 C402 C401 -10.1(10) . . . . ? Cs4 O401 C403 C404 34.8(10) . . . . ? Cs4 N402 C406 C405 -69.7(7) . . . . ? Cs4 N402 C412 C411 76.4(7) . . . . ? Cs4 N402 C418 C417 -10.9(15) . . . . ? Cs4 O402 C404 C403 53.6(9) . . . . ? Cs4 O402 C405 C406 -33.5(8) . . . . ? Cs4 C403 C404 O402 -37.2(7) . . . . ? Cs4 O403 C408 C407 -28.6(9) . . . . ? Cs4 O403 C409 C410 44.4(11) . . . . ? Cs4 O404 C410 C409 43.7(12) . . . . ? Cs4 O404 C411 C412 -19.3(9) . . . . ? Cs4 C405 C406 N402 54.2(6) . . . . ? Cs4 C407 C408 O403 19.4(6) . . . . ? Cs4 C409 C410 O404 -28.0(8) . . . . ? Cs4 C411 C412 N402 -64.0(7) . . . . ? C401 N401 C407 Cs4 -93.3(7) . . . . ? C401 N401 C407 C408 -163.1(8) . . . . ? C401 N401 C413 C414 101.9(11) . . . . ? N401 C401 C402 Cs4 -61.5(7) . . . . ? N401 C401 C402 O401 -54.2(11) . . . . ? N401 C407 C408 Cs4 54.8(7) . . . . ? N401 C407 C408 O403 74.3(10) . . . . ? N401 C413 C414 O405 62.0(13) . . . . ? O401 C403 C404 Cs4 -22.3(7) . . . . ? O401 C403 C404 O402 -59.5(11) . . . . ? C402 C401 N401 Cs4 76.4(8) . . . . ? C402 C401 N401 C407 173.7(9) . . . . ? C402 C401 N401 C413 -60.5(12) . . . . ? C402 O401 C403 Cs4 162.3(11) . . . . ? C402 O401 C403 C404 -162.9(8) . . . . ? O402 C405 C406 Cs4 24.6(6) . . . . ? O402 C405 C406 N402 78.8(9) . . . . ? C403 O401 C402 Cs4 -163.0(11) . . . . ? C403 O401 C402 C401 -173.1(8) . . . . ? O403 C409 C410 Cs4 -30.8(8) . . . . ? O403 C409 C410 O404 -58.8(13) . . . . ? C404 O402 C405 Cs4 -128.7(8) . . . . ? C404 O402 C405 C406 -162.1(8) . . . . ? O404 C411 C412 Cs4 14.3(7) . . . . ? O404 C411 C412 N402 -49.6(11) . . . . ? C405 O402 C404 Cs4 130.0(8) . . . . ? C405 O402 C404 C403 -176.4(8) . . . . ? O405 C415 C416 O406 -79.9(10) . . . . ? C406 N402 C412 Cs4 99.0(6) . . . . ? C406 N402 C412 C411 175.4(8) . . . . ? C406 N402 C418 C417 -142.1(10) . . . . ? O406 C417 C418 N402 59.8(12) . . . . ? C407 N401 C413 C414 -136.6(10) . . . . ? C408 O403 C409 Cs4 139.9(8) . . . . ? C408 O403 C409 C410 -175.7(9) . . . . ? C409 O403 C408 Cs4 -137.0(9) . . . . ? C409 O403 C408 C407 -165.6(8) . . . . ? C410 O404 C411 Cs4 -146.7(10) . . . . ? C410 O404 C411 C412 -165.9(8) . . . . ? C411 O404 C410 Cs4 145.2(10) . . . . ? C411 O404 C410 C409 -171.0(9) . . . . ? C412 N402 C406 Cs4 -90.9(6) . . . . ? C412 N402 C406 C405 -160.6(7) . . . . ? C412 N402 C418 C417 98.2(11) . . . . ? C413 N401 C407 Cs4 142.8(9) . . . . ? C413 N401 C407 C408 73.1(12) . . . . ? C414 O405 C415 C416 167.1(8) . . . . ? C415 O405 C414 C413 175.3(8) . . . . ? C416 O406 C417 C418 173.8(7) . . . . ? C417 O406 C416 C415 170.7(8) . . . . ? C418 N402 C406 Cs4 145.6(9) . . . . ? C418 N402 C406 C405 75.9(10) . . . . ? C418 N402 C412 Cs4 -135.5(8) . . . . ? C418 N402 C412 C411 -59.1(11) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.467(15) 2 0.533(15) loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 0.0014 -1.0012 -1.0014 0.0476 0.0092 -0.0195 -0.0014 1.0012 1.0014 -0.0476 -0.0092 0.0195 -0.0001 -0.0002 -1.0002 0.0084 -0.0197 -0.0042 0.0001 0.0002 1.0002 -0.0084 0.0197 0.0042 -1.0015 -0.0004 -0.9992 0.0200 -0.0160 0.0520 1.0015 0.0004 0.9992 -0.0200 0.0160 -0.0520 loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.126 0.218 0.334 484.9 101.4 '2 C7H8' 2 -0.132 0.215 0.836 377.1 97.6 '2 C7H8' 3 0.063 0.697 0.016 14.4 0.0 ? 4 0.111 0.148 0.005 7.1 0.0 ? 5 0.348 0.353 0.089 8.9 0.0 ? 6 0.399 0.078 0.587 11.9 0.0 ? 7 0.653 0.272 0.661 7.1 0.0 ? 8 0.692 0.732 0.653 17.9 0.0 ?