#------------------------------------------------------------------------------ #$Date: 2026-05-05 10:28:56 +0100 (Tue, 05 May 2026) $ #$Revision: 305837 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064373.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_7064373 loop_ _publ_author_name 'Chen, Wenlong' 'Yuan, Shuai' 'Lin, Caixia' 'Yuan, Yaofeng' _publ_section_title ; An o-carborane-based naphthalene macrocyclic arene: dual-state emission and C60 recognition ; _journal_issue 16 _journal_name_full 'New Journal of Chemistry' _journal_page_first 6989 _journal_page_last 6995 _journal_paper_doi 10.1039/D6NJ00521G _journal_volume 50 _journal_year 2026 _chemical_formula_moiety '2(C25 H28 B10 O2)' _chemical_formula_sum 'C50 H56 B20 O4' _chemical_formula_weight 937.14 _space_group_crystal_system triclinic _space_group_IT_number 2 _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 2024-06-24 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _audit_update_record ; 2026-02-07 deposited with the CCDC. 2026-03-26 downloaded from the CCDC. ; _cell_angle_alpha 91.335(3) _cell_angle_beta 99.372(3) _cell_angle_gamma 118.660(6) _cell_formula_units_Z 2 _cell_length_a 11.3775(6) _cell_length_b 11.5862(7) _cell_length_c 25.9327(6) _cell_measurement_reflns_used 11465 _cell_measurement_temperature 296.15(10) _cell_measurement_theta_max 77.1710 _cell_measurement_theta_min 4.4330 _cell_volume 2939.3(3) _computing_cell_refinement 'CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)' _computing_data_collection 'PROGRAM:BIS 8.5.0.27 Release/2023-03-20 && APEX5 2023.9-2 ' _computing_data_reduction 'CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)' _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 air _diffrn_ambient_temperature 296.15(10) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.971 _diffrn_measured_fraction_theta_max 0.904 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \f -25.75 154.25 1.00 1.00 -25.75 -55.00 73.76 -- 180 2 \f 154.25 334.25 1.00 1.00 -25.75 -55.00 73.76 -- 180 3 \f 154.25 334.25 1.00 1.00 -25.75 -55.00 73.76 -- 180 4 \f -25.75 154.25 1.00 1.00 -25.75 -55.00 73.76 -- 180 5 \f -9.39 350.61 0.50 1.00 -19.26-110.12 28.85 -- 720 6 \f -339.92 20.08 0.50 1.00 -54.46 -80.12 -59.25 -- 720 7 \w -138.60 -22.10 0.50 1.00 -- -110.12 88.31-135.97 233 8 \w -138.60 -22.10 0.50 1.00 -- -110.12 88.31 32.03 233 9 \w -21.13 86.87 0.50 1.00 -- 45.19 -88.31 31.97 216 10 \w -21.13 86.87 0.50 1.00 -- 45.19 -88.31-128.03 216 11 \w 4.61 112.61 0.50 1.00 -- 30.19 59.25 -20.08 216 12 \w 4.61 112.61 0.50 1.00 -- 30.19 59.25 159.92 216 13 \f -350.61 9.39 0.50 1.00 -93.29-110.12 -28.85 -- 720 14 \w -138.60 -22.10 0.50 1.00 -- -110.12 88.31 160.03 233 15 \w 4.61 112.61 0.50 1.00 -- 30.19 59.25 69.92 216 16 \w -138.60 -22.10 0.50 1.00 -- -110.12 88.31 96.03 233 17 \f -339.92 20.08 0.50 1.00 -69.46 -95.12 -59.25 -- 720 18 \w -138.60 -22.10 0.50 1.00 -- -110.12 88.31 -71.97 233 19 \w 4.61 112.61 0.50 1.00 -- 30.19 59.25-110.08 216 20 \w 206.07 290.57 0.50 1.00 -- -95.12 -59.25-159.92 169 21 \w -21.13 86.87 0.50 1.00 -- 45.19 -88.31 111.97 216 22 \w -138.60 -22.10 0.50 1.00 -- -110.12 88.31 -31.97 233 23 \w 206.07 305.57 0.50 1.00 -- -80.12 -59.25 20.08 199 24 \w 206.07 290.57 0.50 1.00 -- -95.12 -59.25 -69.92 169 25 \w 206.07 305.57 0.50 1.00 -- -80.12 -59.25 110.08 199 26 \w -138.60 -22.10 0.50 1.00 -- -110.12 88.31 64.03 233 27 \w -138.60 -22.10 0.50 1.00 -- -110.12 88.31-167.97 233 28 \w -138.60 -22.10 0.50 1.00 -- -110.12 88.31 128.03 233 29 \w -138.60 -22.10 0.50 1.00 -- -110.12 88.31 0.03 233 30 \w 206.07 305.57 0.50 1.00 -- -80.12 -59.25 -69.92 199 31 \w -138.60 -22.10 0.50 1.00 -- -110.12 88.31-103.97 233 32 \f -20.08 339.92 0.50 1.00 19.35 45.19 59.25 -- 720 33 \f -339.92 20.08 0.50 1.00 -84.46-110.12 -59.25 -- 720 ; _diffrn_measurement_device 'abstract diffractometer' _diffrn_measurement_device_type 'Saxi-CrysAlisPro-abstract goniometer imported SAXI images' _diffrn_measurement_method '\w and \f scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0249673000 _diffrn_orient_matrix_UB_12 -0.0897052000 _diffrn_orient_matrix_UB_13 0.0445196000 _diffrn_orient_matrix_UB_21 0.1495179000 _diffrn_orient_matrix_UB_22 0.0296892000 _diffrn_orient_matrix_UB_23 0.0086553000 _diffrn_orient_matrix_UB_31 0.0425213000 _diffrn_orient_matrix_UB_32 0.1198028000 _diffrn_orient_matrix_UB_33 0.0402333000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.1754 _diffrn_reflns_av_unetI/netI 0.1311 _diffrn_reflns_Laue_measured_fraction_full 0.971 _diffrn_reflns_Laue_measured_fraction_max 0.904 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 66728 _diffrn_reflns_point_group_measured_fraction_full 0.971 _diffrn_reflns_point_group_measured_fraction_max 0.904 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 79.142 _diffrn_reflns_theta_min 1.739 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 0.448 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.60400 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.124a (Rigaku Oxford Diffraction, 2024) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light white' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary white _exptl_crystal_density_diffrn 1.059 _exptl_crystal_description irregular _exptl_crystal_F_000 976 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.04 _refine_diff_density_max 0.631 _refine_diff_density_min -0.353 _refine_diff_density_rms 0.107 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 671 _refine_ls_number_reflns 11497 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.046 _refine_ls_R_factor_all 0.1853 _refine_ls_R_factor_gt 0.1054 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2927 _refine_ls_wR_factor_ref 0.3545 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5399 _reflns_number_total 11497 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL cu_cbn120240621_autored_a.res in P-1 cu_cbn120240621_autored.res created by SHELXL-2018/3 at 20:42:00 on 24-Jun-2024 REM Old TITL cu_CBN120240621_autored in P-1 #2 REM SHELXT solution in P-1: R1 0.298, Rweak 0.017, Alpha 0.057 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C57 B20 O5 CELL 1.54184 11.3775 11.5862 25.9327 91.335 99.372 118.66 ZERR 2 0.0006 0.0007 0.0006 0.003 0.003 0.006 LATT 1 SFAC C H B O UNIT 100 112 40 8 L.S. 4 0 0 PLAN 10 SIZE 0.04 0.06 0.1 TEMP 23 CONF list 4 ABIN MORE -1 fmap 2 53 acta BOND $H OMIT -2 4 2 OMIT 0 3 3 OMIT -1 1 2 REM REM REM WGHT 0.200000 FVAR 0.46741 O1 4 0.194575 0.029788 0.086356 11.00000 0.03598 0.03660 = 0.03166 -0.00301 -0.00608 0.01296 O2 4 0.281399 -0.057462 -0.110886 11.00000 0.04782 0.04809 = 0.03265 0.01407 0.00294 0.02529 C1 1 -0.398856 -0.478471 -0.140150 11.00000 0.03380 0.03257 = 0.02709 0.00570 -0.00059 0.01557 C2 1 -0.269708 -0.389036 -0.100354 11.00000 0.03332 0.03111 = 0.02254 0.00127 -0.00174 0.01327 C3 1 -0.143089 -0.328686 -0.116390 11.00000 0.04016 0.03694 = 0.02669 0.00400 0.00146 0.01971 AFIX 43 H3 2 -0.138899 -0.351673 -0.150376 11.00000 -1.20000 AFIX 0 C4 1 -0.025141 -0.236325 -0.082931 11.00000 0.03218 0.03990 = 0.03746 0.00649 0.00458 0.01735 AFIX 43 H4 2 0.056620 -0.196273 -0.094948 11.00000 -1.20000 AFIX 0 C5 1 -0.026999 -0.201849 -0.030684 11.00000 0.03202 0.02986 = 0.02754 0.00734 -0.00302 0.01685 C6 1 -0.151866 -0.264112 -0.013612 11.00000 0.03433 0.02844 = 0.02932 0.00322 -0.00460 0.01874 C7 1 -0.271811 -0.357184 -0.049399 11.00000 0.03397 0.03438 = 0.03232 0.00017 -0.00107 0.01665 AFIX 43 H7 2 -0.354310 -0.397771 -0.037921 11.00000 -1.20000 AFIX 0 C8 1 -0.157795 -0.231590 0.038249 11.00000 0.03376 0.03956 = 0.03052 -0.00008 0.00282 0.01434 AFIX 43 H8 2 -0.239955 -0.275692 0.049804 11.00000 -1.20000 AFIX 0 C9 1 -0.045166 -0.136777 0.071504 11.00000 0.04474 0.03015 = 0.02919 -0.00092 -0.00377 0.01686 AFIX 43 H9 2 -0.050225 -0.115652 0.105597 11.00000 -1.20000 AFIX 0 C10 1 0.078828 -0.070809 0.054265 11.00000 0.03415 0.02473 = 0.03639 0.00314 -0.00813 0.01795 C11 1 0.093639 -0.102781 0.004576 11.00000 0.03616 0.02700 = 0.03091 0.00393 -0.00108 0.01820 C12 1 0.229979 -0.027368 -0.012038 11.00000 0.03430 0.03182 = 0.03474 0.00898 -0.00086 0.01724 AFIX 23 H12A 2 0.291791 0.043851 0.015603 11.00000 -1.20000 H12B 2 0.216925 0.012995 -0.043247 11.00000 -1.20000 AFIX 0 C13 1 0.193360 0.045300 0.140923 11.00000 0.04543 0.05331 = 0.02638 -0.00610 -0.01200 0.01592 AFIX 137 H13A 2 0.123480 0.066674 0.145164 11.00000 -1.50000 H13B 2 0.280640 0.115428 0.158924 11.00000 -1.50000 H13C 2 0.175140 -0.035755 0.155431 11.00000 -1.50000 AFIX 0 C14 1 0.299853 -0.107038 -0.023871 11.00000 0.02772 0.03143 = 0.03154 0.00217 -0.00354 0.01184 C15 1 0.325104 -0.117898 -0.073533 11.00000 0.03305 0.03105 = 0.03156 0.00624 -0.00259 0.01174 C16 1 0.391805 -0.187568 -0.086035 11.00000 0.03952 0.04860 = 0.02707 0.00802 0.00341 0.02248 AFIX 43 H16 2 0.407059 -0.193086 -0.119937 11.00000 -1.20000 AFIX 0 C17 1 0.433919 -0.246958 -0.048018 11.00000 0.04035 0.03977 = 0.03332 0.00497 0.00192 0.02016 AFIX 43 H17 2 0.477361 -0.293459 -0.056270 11.00000 -1.20000 AFIX 0 C18 1 0.411891 -0.238281 0.004083 11.00000 0.02935 0.03302 = 0.02939 0.00145 -0.00091 0.00852 C19 1 0.345396 -0.166834 0.015930 11.00000 0.02463 0.03321 = 0.02988 0.00346 -0.00181 0.01068 C20 1 0.331505 -0.156884 0.068864 11.00000 0.03356 0.03590 = 0.03396 -0.00038 -0.00225 0.01737 AFIX 43 H20 2 0.292572 -0.107206 0.078564 11.00000 -1.20000 AFIX 0 C21 1 0.373255 -0.217637 0.106069 11.00000 0.03665 0.03860 = 0.02875 0.00135 0.00164 0.01626 AFIX 43 H21 2 0.360712 -0.209670 0.140256 11.00000 -1.20000 AFIX 0 C22 1 0.435101 -0.292370 0.093865 11.00000 0.02949 0.02813 = 0.02922 0.00228 -0.00025 0.01122 C23 1 0.455163 -0.300495 0.043509 11.00000 0.03512 0.03048 = 0.03075 0.00109 0.00148 0.01419 AFIX 43 H23 2 0.497842 -0.347549 0.035001 11.00000 -1.20000 AFIX 0 C24 1 0.284483 -0.083857 -0.164585 11.00000 0.07375 0.06111 = 0.03343 0.01379 0.00573 0.03869 AFIX 137 H24A 2 0.253608 -0.033343 -0.185941 11.00000 -1.50000 H24B 2 0.225680 -0.176542 -0.176193 11.00000 -1.50000 H24C 2 0.376234 -0.059425 -0.167711 11.00000 -1.50000 AFIX 0 C25 1 0.485881 -0.352943 0.136677 11.00000 0.03397 0.03699 = 0.02628 0.00193 -0.00385 0.01523 B1 3 -0.511383 -0.425648 -0.164195 11.00000 0.04160 0.03880 = 0.03021 0.00355 -0.00770 0.02071 AFIX 153 H1 2 -0.496916 -0.326943 -0.152810 11.00000 -1.20000 AFIX 0 B2 3 -0.410511 -0.447522 -0.204291 11.00000 0.03756 0.04685 = 0.02352 0.00951 0.00344 0.01869 AFIX 153 H2 2 -0.330332 -0.363331 -0.219129 11.00000 -1.20000 AFIX 0 B3 3 -0.390190 -0.584951 -0.184885 11.00000 0.03413 0.04087 = 0.02512 -0.00166 0.00247 0.01608 AFIX 153 H3A 2 -0.296127 -0.589193 -0.186091 11.00000 -1.20000 AFIX 0 B4 3 0.553642 -0.272271 0.198609 11.00000 0.03832 0.03828 = 0.03068 -0.00528 -0.00697 0.01394 AFIX 153 H4A 2 0.566038 -0.174359 0.209888 11.00000 -1.20000 AFIX 0 B5 3 0.511697 -0.394226 0.242390 11.00000 0.03768 0.04408 = 0.02450 0.00122 -0.00042 0.01616 AFIX 153 H5 2 0.497877 -0.375649 0.282167 11.00000 -1.20000 AFIX 0 B6 3 0.586568 -0.492967 0.228440 11.00000 0.04276 0.04990 = 0.03386 0.00988 -0.00312 0.02569 AFIX 153 H6 2 0.622090 -0.538733 0.259430 11.00000 -1.20000 AFIX 0 B7 3 0.675570 -0.430734 0.176606 11.00000 0.03762 0.04628 = 0.02964 -0.00107 -0.00204 0.01648 AFIX 153 H7A 2 0.768124 -0.436095 0.173451 11.00000 -1.20000 AFIX 0 B8 3 0.552569 -0.449964 0.120628 11.00000 0.03404 0.03616 = 0.02838 0.00162 -0.00430 0.01951 AFIX 153 H8A 2 0.562535 -0.468589 0.080204 11.00000 -1.20000 AFIX 0 B9 3 0.656739 -0.291738 0.157805 11.00000 0.02819 0.04168 = 0.03089 -0.00391 -0.00745 0.01210 AFIX 153 H9A 2 0.736015 -0.207792 0.142505 11.00000 -1.20000 AFIX 0 B10 3 0.675351 -0.319825 0.225555 11.00000 0.04025 0.05061 = 0.03094 -0.00312 -0.00815 0.01988 AFIX 153 H10 2 0.768101 -0.253072 0.254593 11.00000 -1.20000 AFIX 0 O3 4 0.790029 0.818581 0.421613 11.00000 0.03659 0.04148 = 0.03150 0.00162 -0.00906 0.01743 O4 4 0.736703 0.664432 0.621412 11.00000 0.04601 0.03757 = 0.02806 -0.00221 0.00426 0.01681 C26 1 1.413599 0.924906 0.641051 11.00000 0.03911 0.03356 = 0.02650 0.00212 0.00362 0.01543 C27 1 1.278905 0.884669 0.602444 11.00000 0.02835 0.02719 = 0.02990 0.00198 -0.00218 0.01014 C28 1 1.155497 0.818453 0.619828 11.00000 0.03414 0.03552 = 0.02258 0.00223 -0.00673 0.01209 AFIX 43 H28 2 1.155988 0.793709 0.653687 11.00000 -1.20000 AFIX 0 C29 1 1.033462 0.789133 0.587962 11.00000 0.02963 0.03911 = 0.03279 0.00707 0.00284 0.01255 AFIX 43 H29 2 0.952736 0.745441 0.600516 11.00000 -1.20000 AFIX 0 C30 1 1.029732 0.824837 0.536323 11.00000 0.03451 0.02515 = 0.02573 -0.00244 -0.00364 0.01526 C31 1 1.153400 0.888853 0.518510 11.00000 0.03178 0.02586 = 0.03001 0.00004 -0.00089 0.01124 C32 1 1.277764 0.918703 0.552516 11.00000 0.03746 0.03199 = 0.03180 0.00403 0.00333 0.01149 AFIX 43 H32 2 1.359484 0.962004 0.540605 11.00000 -1.20000 AFIX 0 C33 1 1.152639 0.925475 0.466900 11.00000 0.03429 0.04201 = 0.03393 0.00678 0.00386 0.01596 AFIX 43 H33 2 1.234451 0.967092 0.454968 11.00000 -1.20000 AFIX 0 C34 1 1.033995 0.900952 0.434131 11.00000 0.04413 0.03075 = 0.02932 0.00171 -0.00275 0.01545 AFIX 43 H34 2 1.034317 0.924214 0.400052 11.00000 -1.20000 AFIX 0 C35 1 0.912305 0.840174 0.452997 11.00000 0.03461 0.03120 = 0.02726 -0.00729 -0.01192 0.01480 C36 1 0.902927 0.797521 0.501715 11.00000 0.02870 0.02677 = 0.03207 -0.00076 -0.00252 0.01199 C37 1 0.769200 0.737293 0.520996 11.00000 0.03828 0.02962 = 0.02896 -0.00295 -0.00602 0.01707 AFIX 23 H37A 2 0.702443 0.745160 0.495044 11.00000 -1.20000 H37B 2 0.782961 0.790525 0.553146 11.00000 -1.20000 AFIX 0 C38 1 0.787202 0.833367 0.366998 11.00000 0.04892 0.05763 = 0.02859 0.00165 -0.01126 0.02473 AFIX 137 H38A 2 0.694558 0.800583 0.348933 11.00000 -1.50000 H38B 2 0.824509 0.784135 0.352479 11.00000 -1.50000 H38C 2 0.840637 0.925325 0.362856 11.00000 -1.50000 AFIX 0 C39 1 0.707270 0.593323 0.531896 11.00000 0.02794 0.03459 = 0.03257 0.00333 0.00280 0.01603 C40 1 0.690255 0.560105 0.582462 11.00000 0.03076 0.03520 = 0.03044 -0.00259 -0.00192 0.01408 C41 1 0.629169 0.429442 0.593537 11.00000 0.04154 0.03897 = 0.03173 0.00393 0.00437 0.01297 AFIX 43 H41 2 0.619094 0.411298 0.627785 11.00000 -1.20000 AFIX 0 C42 1 0.583928 0.327748 0.554892 11.00000 0.04720 0.03729 = 0.03295 0.00502 -0.00150 0.01787 AFIX 43 H42 2 0.544861 0.240852 0.562901 11.00000 -1.20000 AFIX 0 C43 1 0.596537 0.354683 0.502178 11.00000 0.03418 0.02922 = 0.02960 0.00281 0.00133 0.01293 C44 1 0.657017 0.487522 0.491067 11.00000 0.02906 0.03463 = 0.03046 0.00178 0.00027 0.01323 C45 1 0.662274 0.509066 0.437591 11.00000 0.03486 0.02852 = 0.03477 0.00191 -0.00304 0.01193 AFIX 43 H45 2 0.698961 0.594941 0.428469 11.00000 -1.20000 AFIX 0 C46 1 0.613615 0.404134 0.399057 11.00000 0.03992 0.04005 = 0.02825 -0.00107 -0.00523 0.01681 AFIX 43 H46 2 0.618510 0.420851 0.364348 11.00000 -1.20000 AFIX 0 C47 1 0.557249 0.273589 0.410738 11.00000 0.03580 0.03469 = 0.02456 -0.00096 -0.00200 0.01782 C48 1 0.546920 0.249503 0.461289 11.00000 0.03464 0.03235 = 0.02972 0.00012 -0.00904 0.01253 AFIX 43 H48 2 0.506622 0.162550 0.469228 11.00000 -1.20000 AFIX 0 C49 1 0.768270 0.640648 0.674696 11.00000 0.07826 0.04867 = 0.03197 -0.00404 0.00348 0.02635 AFIX 137 H49A 2 0.826211 0.601408 0.676613 11.00000 -1.50000 H49B 2 0.685219 0.581652 0.685814 11.00000 -1.50000 H49C 2 0.814468 0.722995 0.697254 11.00000 -1.50000 AFIX 0 C50 1 0.499838 0.161959 0.366724 11.00000 0.03219 0.04556 = 0.02605 0.00089 -0.00359 0.01862 B11 3 1.526616 1.085423 0.665599 11.00000 0.03478 0.03777 = 0.03343 -0.00531 -0.00262 0.00961 AFIX 153 H11 2 1.510934 1.169743 0.656185 11.00000 -1.20000 AFIX 0 B12 3 1.429688 0.967157 0.705911 11.00000 0.03812 0.04469 = 0.02570 -0.00074 -0.00537 0.01672 AFIX 153 H12 2 1.350345 0.974179 0.722770 11.00000 -1.20000 AFIX 0 B13 3 1.410230 0.811366 0.683515 11.00000 0.04260 0.04031 = 0.03066 0.00645 0.00021 0.01639 AFIX 153 H13 2 1.317528 0.717574 0.684954 11.00000 -1.20000 AFIX 0 B14 3 0.436077 0.001744 0.380819 11.00000 0.03547 0.03154 = 0.02790 0.00043 -0.00460 0.01530 AFIX 153 H14 2 0.430176 -0.024723 0.421141 11.00000 -1.20000 AFIX 0 B15 3 0.308838 -0.097689 0.325058 11.00000 0.03455 0.04365 = 0.03927 -0.00368 -0.00450 0.01394 AFIX 153 H15 2 0.217392 -0.190822 0.328318 11.00000 -1.20000 AFIX 0 B16 3 0.391314 -0.078258 0.270559 11.00000 0.04491 0.04658 = 0.02734 -0.01556 -0.00982 0.01810 AFIX 153 H16A 2 0.353743 -0.158068 0.238195 11.00000 -1.20000 AFIX 0 B17 3 0.464248 0.091538 0.259760 11.00000 0.04263 0.05499 = 0.02507 0.00270 -0.00506 0.02250 AFIX 153 H17A 2 0.474325 0.122003 0.220137 11.00000 -1.20000 AFIX 0 B18 3 0.424999 0.175561 0.306382 11.00000 0.03425 0.05820 = 0.02345 0.00462 -0.00539 0.02041 AFIX 153 H18 2 0.410056 0.260432 0.297252 11.00000 -1.20000 AFIX 0 B19 3 0.329247 0.059043 0.347251 11.00000 0.02726 0.04250 = 0.03376 -0.00378 -0.00486 0.01080 AFIX 153 H19 2 0.252009 0.067843 0.365000 11.00000 -1.20000 AFIX 0 B20 3 0.302907 0.009877 0.278580 11.00000 0.03912 0.04887 = 0.02697 -0.00347 -0.00760 0.01577 AFIX 153 H20A 2 0.207573 -0.013544 0.251278 11.00000 -1.20000 AFIX 0 HKLF 4 REM cu_cbn120240621_autored_a.res in P-1 REM wR2 = 0.3545, GooF = S = 1.046, Restrained GooF = 1.046 for all data REM R1 = 0.1054 for 5399 Fo > 4sig(Fo) and 0.1853 for all 11497 data REM 671 parameters refined using 0 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.631, deepest hole -0.353, 1-sigma level 0.107 Q1 1 0.6728 0.7662 0.4409 11.00000 0.05 0.63 Q2 1 1.1545 0.9604 0.3969 11.00000 0.05 0.62 Q3 1 0.1423 -0.1213 -0.0830 11.00000 0.05 0.62 Q4 1 0.3064 0.0785 0.0632 11.00000 0.05 0.61 Q5 1 0.4597 0.2645 0.5796 11.00000 0.05 0.58 Q6 1 0.9066 0.7586 0.5646 11.00000 0.05 0.58 Q7 1 0.8463 0.7382 0.5841 11.00000 0.05 0.57 Q8 1 -0.1430 -0.1817 0.1002 11.00000 0.05 0.56 Q9 1 0.6214 0.6124 0.6384 11.00000 0.05 0.56 Q10 1 0.2229 0.0014 0.3803 11.00000 0.05 0.55 REM The information below was added by Olex2. REM REM R1 = 0.1054 for 5399 Fo > 4sig(Fo) and 0.1853 for all 66755 data REM 671 parameters refined using n/a restraints REM Highest difference peak 0.63, deepest hole -0.35 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1853 REM R1_gt = 0.1054 REM wR_ref = 0.3545 REM GOOF = 1.046 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 66755 REM Reflections_gt = 5399 REM Parameters = 671 REM Hole = -0.35 REM Peak = 0.63 REM Flack = n/a ; _cod_data_source_file d6nj00521g2.cif _cod_data_source_block cu_cbn120240621_autored _cod_depositor_comments 'Adding full bibliography for 7064373.cif.' _cod_database_code 7064373 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C50 H56 B20 O4' _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_max 0.982 _shelx_estimated_absorpt_t_min 0.957 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All B(H) groups, All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C12(H12A,H12B), C37(H37A,H37B) 2.b Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C16(H16), C17(H17), C20(H20), C21(H21), C23(H23), C28(H28), C29(H29), C32(H32), C33(H33), C34(H34), C41(H41), C42(H42), C45(H45), C46(H46), C48(H48) 2.c Idealised Me refined as rotating group: C13(H13A,H13B,H13C), C24(H24A,H24B,H24C), C38(H38A,H38B,H38C), C49(H49A,H49B, H49C) 2.d Boron cage BH refined with riding coordinates: B1(H1), B2(H2), B3(H3A), B4(H4A), B5(H5), B6(H6), B7(H7A), B8(H8A), B9(H9A), B10(H10), B11(H11), B12(H12), B13(H13), B14(H14), B15(H15), B16(H16A), B17(H17A), B18(H18), B19(H19), B20(H20A) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_fab_file ; -14 4 5 0.3768 0.0108 -14 5 3 2.8459 -0.0045 -14 5 4 -1.2660 0.0069 -14 5 5 0.0349 0.0036 -14 6 4 0.1490 -0.0009 -14 6 5 -0.4293 -0.0021 -14 6 6 0.2722 -0.0040 -14 6 7 1.1661 -0.0016 -14 6 8 0.3416 0.0087 -14 6 9 -2.5216 0.0005 -14 6 10 -0.9840 -0.0043 -14 8 1 -1.0053 0.0012 -14 9 2 -0.9989 0.0072 -14 9 3 2.8323 0.0079 -13 1 2 2.2879 0.0036 -13 3 1 -1.9889 0.0036 -13 3 2 -1.6996 -0.0009 -13 3 3 0.2479 -0.0097 -13 3 4 1.3520 -0.0056 -13 3 5 -0.2679 -0.0072 -13 3 6 -0.9734 0.0005 -13 3 7 1.2389 0.0005 -13 3 8 1.6469 -0.0029 -13 3 9 2.1670 0.0082 -13 3 10 -0.0259 -0.0012 -13 3 11 -3.1799 -0.0008 -13 3 12 2.1272 -0.0075 -13 3 13 -1.9373 -0.0030 -13 4 1 -2.4938 -0.0058 -13 4 2 4.1240 0.0005 -13 4 3 0.7189 0.0037 -13 4 4 -3.1658 0.0052 -13 4 5 -1.2743 0.0026 -13 4 6 1.0694 0.0007 -13 4 7 0.3235 -0.0044 -13 4 8 0.3131 -0.0044 -13 4 9 -2.0674 -0.0019 -13 5 1 1.6079 -0.0064 -13 5 2 -1.2803 -0.0065 -13 5 3 2.2461 0.0015 -13 5 4 0.2313 0.0020 -13 5 5 -2.5598 0.0044 -13 5 6 -0.6430 0.0023 -13 5 7 0.1376 0.0035 -13 5 8 -0.5428 -0.0029 -13 5 9 2.1992 -0.0012 -13 5 13 2.2945 0.0034 -13 5 14 0.2924 -0.0083 -13 5 16 1.1252 0.0044 -13 6 1 -1.4394 -0.0054 -13 6 2 1.2897 0.0001 -13 6 3 -1.3288 0.0021 -13 6 4 0.8423 -0.0040 -13 6 5 3.2358 -0.0038 -13 6 6 1.0775 0.0045 -13 6 7 -0.2698 -0.0016 -13 6 8 0.7113 0.0006 -13 6 9 -1.4781 0.0008 -13 6 12 -0.8875 0.0036 -13 6 13 0.8470 0.0009 -13 6 14 2.0131 -0.0048 -13 7 1 0.1461 0.0052 -13 7 2 -1.0730 0.0023 -13 7 3 2.5483 -0.0072 -13 7 4 -4.0483 0.0013 -13 7 5 -0.5912 0.0067 -13 7 6 -2.6294 0.0018 -13 7 7 -1.1290 -0.0028 -13 7 8 3.1498 -0.0068 -13 7 9 3.5090 -0.0022 -13 7 13 1.5932 -0.0022 -13 8 1 -1.1608 0.0010 -13 8 2 4.2416 0.0065 -13 8 3 -2.8801 -0.0020 -13 8 4 2.9949 -0.0066 -13 8 5 -2.4200 -0.0006 -13 8 6 3.5251 0.0007 -13 8 7 -0.2236 0.0017 -13 8 8 -1.3478 -0.0011 -13 8 11 -0.5383 -0.0003 -13 9 4 -2.7202 -0.0018 -13 9 5 2.8484 0.0028 -13 9 7 0.2307 -0.0053 -13 9 8 1.9426 0.0078 -13 9 9 2.0782 0.0031 -13 10 1 -0.0344 -0.0135 -13 10 2 1.0482 0.0063 -13 10 4 1.6632 -0.0015 -13 10 5 -1.4507 -0.0029 -13 10 7 1.0093 -0.0077 -13 10 8 1.0356 -0.0069 -13 10 11 0.6550 0.0004 -13 10 12 0.1746 -0.0012 -13 10 13 -0.2565 -0.0062 -13 11 3 0.2989 0.0057 -13 11 4 -0.8626 0.0052 -13 11 5 -0.2332 0.0012 -13 11 6 0.9814 0.0018 -13 11 7 -1.2565 0.0010 -13 11 8 0.3927 -0.0025 -13 11 9 0.6752 0.0019 -13 11 10 -0.2125 -0.0042 -13 12 1 -1.2875 -0.0030 -12 0 8 1.3194 0.0024 -12 1 1 -4.5579 -0.0061 -12 1 2 2.0355 0.0052 -12 1 3 3.0376 -0.0047 -12 1 4 -2.6172 -0.0013 -12 1 5 -2.6316 0.0005 -12 1 6 0.5343 -0.0030 -12 1 7 -0.1530 -0.0063 -12 1 8 1.1722 -0.0011 -12 1 9 -1.2326 0.0030 -12 1 10 0.2073 -0.0015 -12 1 11 0.2390 0.0048 -12 1 12 0.7307 -0.0026 -12 1 13 0.8318 -0.0040 -12 2 1 1.3477 -0.0111 -12 2 2 -0.9353 -0.0046 -12 2 3 1.2378 0.0092 -12 2 4 4.1616 0.0013 -12 2 5 -1.9643 0.0081 -12 2 6 -1.6626 0.0006 -12 2 7 2.1591 -0.0042 -12 2 8 0.5528 0.0050 -12 2 9 -1.0466 -0.0006 -12 2 11 -0.0728 0.0011 -12 2 12 -1.8255 0.0016 -12 2 13 3.5998 -0.0010 -12 2 14 -1.7484 0.0124 -12 2 15 0.8369 0.0068 -12 2 16 0.4819 -0.0017 -12 2 17 1.5046 0.0048 -12 3 1 -1.4131 -0.0030 -12 3 2 -2.8558 -0.0038 -12 3 3 0.0539 0.0045 -12 3 4 1.5121 -0.0023 -12 3 5 1.8843 -0.0071 -12 3 6 -3.5601 0.0007 -12 3 7 -1.7201 -0.0004 -12 3 8 2.5969 -0.0008 -12 3 9 1.2810 0.0052 -12 3 10 1.3699 0.0001 -12 3 11 -2.5364 -0.0006 -12 4 1 -2.1936 -0.0006 -12 4 2 2.5375 -0.0072 -12 4 3 1.9836 0.0019 -12 4 4 -2.7688 0.0067 -12 4 5 -1.5840 -0.0070 -12 4 6 3.8914 0.0005 -12 4 7 1.4880 0.0074 -12 4 8 -0.8121 -0.0068 -12 4 9 0.2691 -0.0050 -12 5 1 0.9449 -0.0116 -12 5 2 -1.2460 -0.0053 -12 5 3 0.7432 0.0046 -12 5 5 -4.2808 -0.0005 -12 5 6 -3.7136 0.0056 -12 5 7 1.1305 0.0042 -12 5 8 0.0820 -0.0057 -12 5 9 -0.5703 -0.0029 -12 5 10 3.3853 0.0043 -12 5 11 -2.5563 -0.0008 -12 5 12 0.3160 0.0057 -12 5 13 1.3955 0.0038 -12 5 15 -1.0391 -0.0013 -12 5 16 0.6412 0.0039 -12 5 17 1.5797 -0.0011 -12 6 1 -1.1043 -0.0004 -12 6 2 1.1740 -0.0096 -12 6 3 -1.2564 0.0006 -12 6 4 2.0039 0.0015 -12 6 6 1.4410 0.0074 -12 6 7 -2.3623 -0.0010 -12 6 8 1.9358 -0.0053 -12 6 9 1.3941 -0.0001 -12 6 10 -4.3790 0.0038 -12 6 11 -1.1644 0.0011 -12 6 12 -0.3031 0.0030 -12 6 13 2.9311 0.0011 -12 6 14 3.3306 -0.0050 -12 6 15 -1.8709 -0.0012 -12 7 1 -0.5565 0.0050 -12 7 2 -2.8562 -0.0022 -12 7 3 2.8983 -0.0093 -12 7 4 -3.7396 -0.0003 -12 7 5 0.8731 0.0051 -12 7 6 -3.1880 0.0003 -12 7 7 -0.6096 -0.0018 -12 7 8 1.0260 -0.0028 -12 7 9 2.5449 -0.0029 -12 7 10 3.1045 0.0004 -12 7 11 -1.4644 0.0037 -12 7 12 -1.5360 -0.0030 -12 7 13 0.4916 -0.0017 -12 7 14 1.1195 -0.0014 -12 7 15 -0.7297 -0.0007 -12 8 1 -0.4620 0.0067 -12 8 2 2.9930 0.0012 -12 8 3 -1.8147 -0.0047 -12 8 4 2.1628 -0.0002 -12 8 5 -2.9090 0.0018 -12 8 6 2.7244 -0.0019 -12 8 7 -0.8087 0.0020 -12 8 8 -0.2702 -0.0015 -12 8 9 -1.3726 0.0009 -12 8 10 -2.7351 -0.0053 -12 8 11 0.4994 -0.0022 -12 8 12 -1.0099 0.0008 -12 8 13 -0.3888 0.0011 -12 8 14 1.7554 0.0014 -12 8 15 0.0669 -0.0016 -12 8 16 0.3737 0.0026 -12 8 17 2.5916 0.0005 -12 9 1 -2.8431 -0.0027 -12 9 2 1.0401 0.0038 -12 9 3 1.8076 0.0041 -12 9 4 -0.4605 -0.0028 -12 9 5 0.6508 -0.0025 -12 9 6 -1.2074 0.0036 -12 9 7 1.3845 0.0011 -12 9 8 1.0926 0.0046 -12 9 9 0.6252 -0.0007 -12 9 10 1.7456 0.0046 -12 9 11 -1.6015 -0.0023 -12 9 12 0.5742 0.0059 -12 9 13 1.2526 0.0078 -12 9 14 -2.0298 -0.0033 -12 9 15 -0.7535 -0.0009 -12 10 1 0.2703 -0.0093 -12 10 2 -0.0655 -0.0004 -12 10 3 0.7859 0.0056 -12 10 4 -0.9371 0.0006 -12 10 5 0.7104 0.0009 -12 10 7 -0.3632 -0.0032 -12 10 8 -0.1231 -0.0040 -12 10 9 0.5566 0.0005 -12 10 10 -0.5433 -0.0001 -12 10 11 1.2964 -0.0009 -12 10 13 0.3892 -0.0080 -12 10 14 0.3813 -0.0061 -12 10 15 -1.6844 -0.0050 -12 10 16 -0.7909 0.0107 -12 11 1 0.4471 -0.0113 -12 11 2 -0.5429 -0.0056 -12 11 3 -0.8208 0.0003 -12 11 4 1.7837 0.0025 -12 11 5 -0.6050 -0.0027 -12 11 6 2.0063 -0.0045 -12 11 7 -0.6467 -0.0001 -12 11 8 0.1391 -0.0050 -12 11 9 0.2584 0.0027 -12 11 10 -0.1728 -0.0065 -12 11 11 -3.5526 0.0014 -12 11 12 0.2597 0.0016 -12 11 13 3.1752 0.0092 -12 11 14 0.5329 -0.0023 -12 11 15 -0.9271 0.0019 -12 12 1 -1.3139 0.0005 -12 12 2 0.7363 -0.0033 -12 12 3 -0.2785 0.0008 -12 12 4 -0.6934 -0.0018 -12 12 5 0.8845 0.0044 -12 12 6 -1.8333 0.0081 -12 12 7 -0.9621 0.0039 -12 12 8 0.9796 0.0061 -12 12 9 1.0414 -0.0025 -12 12 10 -0.5364 0.0065 -12 12 11 0.8521 0.0016 -12 12 12 -0.1997 0.0045 -12 13 3 0.7330 -0.0016 -11 -3 5 -2.6273 -0.0099 -11 -3 6 -0.2601 0.0106 -11 -2 1 0.8213 -0.0127 -11 -2 3 2.9803 -0.0047 -11 -2 4 -0.3453 0.0018 -11 -2 5 0.2294 0.0005 -11 -2 6 -4.2060 0.0013 -11 -2 7 3.2617 -0.0006 -11 -2 10 -0.6532 -0.0004 -11 -2 11 2.9145 -0.0046 -11 -2 12 1.0830 -0.0055 -11 -1 1 -0.1430 0.0088 -11 -1 2 -1.9036 0.0039 -11 -1 3 -1.0690 0.0032 -11 -1 4 2.5360 -0.0032 -11 -1 5 -2.7764 -0.0009 -11 -1 6 3.4526 0.0061 -11 -1 7 0.3914 0.0047 -11 -1 10 -4.5947 0.0001 -11 -1 13 1.6380 0.0067 -11 -1 14 1.6366 -0.0007 -11 -1 15 -0.3759 0.0071 -11 -1 16 0.2656 -0.0028 -11 -1 17 3.1696 0.0076 -11 0 1 2.6098 -0.0034 -11 0 2 -0.4568 0.0020 -11 0 3 -1.0258 -0.0033 -11 0 4 1.1588 -0.0070 -11 0 5 -0.8835 0.0019 -11 0 6 -4.4188 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0.1257 0.0056 0 0 19 -1.6695 0.0011 0 0 20 -1.5253 -0.0021 0 0 21 5.3399 0.0001 0 0 22 -2.5276 0.0018 0 0 23 -2.3966 0.0005 0 0 24 0.9923 0.0017 0 0 25 -0.0497 0.0004 0 0 26 -2.0474 -0.0029 0 0 27 0.2010 0.0005 0 0 28 1.2250 0.0027 0 0 29 0.4859 -0.0022 0 0 30 -1.8536 -0.0021 0 0 31 -0.1963 0.0040 0 0 32 -0.1825 0.0081 0 1 0 -95.9239 -0.0227 0 1 1 1.7324 0.0066 0 1 2 5.2225 -0.0075 0 1 3 -2.0185 0.0209 0 1 4 -8.9811 0.0106 0 1 5 -9.8111 -0.0105 0 1 6 13.5725 -0.0040 0 1 7 1.7973 0.0024 0 1 8 -1.3142 -0.0013 0 1 9 -6.5020 -0.0009 0 1 10 11.8197 0.0037 0 1 11 3.5386 -0.0005 0 1 12 -3.4579 0.0024 0 1 13 3.5421 0.0040 0 1 14 -0.7404 -0.0028 0 1 15 2.0426 -0.0005 0 1 16 -0.7273 0.0012 0 1 17 -0.1928 -0.0011 0 1 18 -2.2500 -0.0001 0 1 19 1.3563 -0.0010 0 1 20 1.9733 -0.0034 0 1 21 -3.9250 -0.0005 0 1 22 3.3524 0.0009 0 1 23 1.8591 -0.0003 0 1 24 -1.6248 0.0008 0 1 25 -2.1459 -0.0023 0 1 26 -0.5540 -0.0006 0 1 27 1.9274 0.0002 0 1 28 -0.4141 0.0035 0 1 29 -2.5278 0.0009 0 1 30 0.8559 -0.0056 0 1 31 1.5538 -0.0063 0 2 0 74.0654 0.0129 0 2 1 -11.8751 -0.0098 0 2 2 1.7123 0.0132 0 2 3 -9.8435 -0.0039 0 2 4 14.0337 -0.0019 0 2 5 -0.4652 -0.0025 0 2 6 -1.0447 0.0004 0 2 7 2.4389 0.0023 0 2 8 -8.5305 -0.0020 0 2 9 5.7293 0.0011 0 2 10 -5.9092 0.0023 0 2 11 -4.8518 -0.0011 0 2 12 -0.7616 -0.0017 0 2 13 -1.2295 -0.0005 0 2 14 -0.5554 -0.0005 0 2 15 -1.4249 -0.0016 0 2 16 0.0385 0.0024 0 2 17 0.1144 -0.0001 0 2 18 3.6613 -0.0005 0 2 19 -3.1494 -0.0008 0 2 20 -2.5297 -0.0014 0 2 21 5.1844 0.0026 0 2 22 -2.1799 0.0019 0 2 23 -1.3623 -0.0012 0 2 24 2.4522 -0.0014 0 2 25 0.8882 -0.0016 0 2 26 1.0626 0.0001 0 2 27 0.6736 0.0043 0 2 28 0.6430 -0.0012 0 2 29 -0.2881 -0.0011 0 2 30 -0.4430 -0.0017 0 3 0 -43.8085 -0.0285 0 3 1 16.3893 -0.0380 0 3 2 -7.0191 0.0201 0 3 4 -14.3387 -0.0073 0 3 5 4.9394 0.0012 0 3 6 -4.6362 -0.0003 0 3 7 3.7467 -0.0055 0 3 8 9.4172 0.0023 0 3 9 -7.3298 0.0060 0 3 10 3.6485 -0.0001 0 3 11 1.3972 -0.0047 0 3 12 0.6604 -0.0028 0 3 13 5.8228 0.0015 0 3 14 2.5379 0.0003 0 3 15 -2.6216 0.0009 0 3 16 1.3586 0.0021 0 3 17 0.7180 0.0010 0 3 18 -6.3795 -0.0013 0 3 19 3.8016 0.0003 0 3 20 4.0021 0.0011 0 3 21 -5.2845 0.0015 0 3 22 0.9402 -0.0026 0 3 23 0.0287 0.0006 0 3 24 -2.3615 -0.0019 0 3 25 0.0186 0.0029 0 3 26 -1.0730 0.0015 0 3 27 -0.6277 -0.0035 0 3 28 1.2162 -0.0024 0 3 29 -0.5117 0.0046 0 3 30 -1.7224 0.0087 0 4 0 22.1695 -0.0167 0 4 1 -5.7988 -0.0148 0 4 2 8.2761 0.0154 0 4 3 -1.5955 0.0208 0 4 4 3.6959 -0.0141 0 4 5 -10.0983 -0.0055 0 4 6 9.9508 0.0002 0 4 7 -0.7522 -0.0017 0 4 8 -9.6658 -0.0006 0 4 9 4.9566 0.0036 0 4 10 -1.9646 0.0029 0 4 11 -3.4031 -0.0020 0 4 12 0.5281 -0.0021 0 4 13 -2.7017 0.0026 0 4 14 -3.7517 0.0008 0 4 15 0.8433 -0.0007 0 4 16 0.1827 0.0006 0 4 17 0.6893 -0.0017 0 4 18 2.7643 -0.0025 0 4 19 -3.0613 0.0033 0 4 20 -1.0933 0.0006 0 4 21 3.5988 -0.0063 0 4 22 -3.4188 0.0038 0 4 23 1.3609 0.0018 0 4 24 2.2700 0.0036 0 4 25 0.1607 -0.0003 0 4 26 -0.5694 0.0006 0 4 27 -0.4487 -0.0085 0 4 28 0.3062 0.0017 0 4 29 1.6869 0.0075 0 5 0 -9.7862 -0.0180 0 5 1 1.4898 0.0139 0 5 2 -4.7427 0.0059 0 5 3 -1.5085 -0.0043 0 5 4 0.1996 -0.0001 0 5 5 6.2219 0.0023 0 5 6 -6.6647 0.0038 0 5 7 1.1524 0.0014 0 5 8 4.7644 -0.0046 0 5 9 -2.7583 -0.0021 0 5 10 5.9203 0.0044 0 5 11 2.9503 -0.0018 0 5 12 -3.4917 -0.0024 0 5 13 0.7800 0.0002 0 5 14 1.7649 0.0017 0 5 15 -0.9823 -0.0003 0 5 16 3.5228 -0.0012 0 5 17 -0.3290 -0.0003 0 5 18 -4.1778 -0.0003 0 5 19 2.5592 0.0014 0 5 20 3.9648 -0.0008 0 5 21 -3.0129 -0.0033 0 5 22 2.1986 0.0047 0 5 23 -1.2268 0.0012 0 5 24 0.7231 -0.0060 0 5 25 0.6097 0.0001 0 5 26 -0.8504 -0.0033 0 5 27 -1.3451 0.0020 0 5 28 0.5737 -0.0042 0 6 0 3.3079 0.0223 0 6 1 -1.9692 0.0131 0 6 2 0.3419 -0.0211 0 6 3 3.2059 -0.0185 0 6 4 1.6497 0.0094 0 6 5 -3.6543 0.0023 0 6 6 5.5121 0.0068 0 6 7 -2.8938 -0.0017 0 6 8 -8.2460 -0.0054 0 6 9 1.6898 0.0028 0 6 10 0.0960 0.0002 0 6 11 -0.9792 -0.0012 0 6 12 0.2884 0.0042 0 6 13 2.0733 0.0005 0 6 14 -0.5944 -0.0035 0 6 15 -0.2895 -0.0002 0 6 16 -2.6498 0.0017 0 6 17 -0.0614 -0.0008 0 6 18 0.0602 0.0032 0 6 19 -1.3207 0.0002 0 6 20 -1.0043 -0.0033 0 6 21 0.6372 0.0028 0 6 22 -3.8063 -0.0016 0 6 23 0.8596 -0.0022 0 6 24 -0.9371 -0.0111 0 6 25 -0.0517 0.0178 0 6 26 1.4607 0.0166 0 7 0 -2.9018 0.0733 0 7 1 1.3119 0.0051 0 7 2 0.7486 -0.0398 0 7 3 -4.1359 0.0003 0 7 4 0.3051 0.0126 0 7 5 3.9836 0.0022 0 7 6 -4.8278 0.0008 0 7 7 1.8117 -0.0044 0 7 8 6.5869 -0.0070 0 7 9 -0.0016 0.0057 0 7 10 -0.1069 0.0004 0 7 11 -1.7973 -0.0009 0 7 12 -1.3284 0.0025 0 7 13 -1.3581 -0.0012 0 7 14 1.2857 -0.0039 0 7 15 -0.3006 0.0027 0 7 16 2.4255 -0.0028 0 7 17 0.3704 -0.0016 0 7 18 -0.3526 0.0031 0 7 19 2.1422 0.0001 0 7 20 1.0110 -0.0022 0 7 21 -0.4713 0.0028 0 7 22 2.0497 0.0039 0 7 23 -0.3649 -0.0090 0 7 24 0.7655 0.0065 0 8 0 1.2882 0.0237 0 8 1 0.1160 -0.0180 0 8 2 -0.7295 -0.0314 0 8 3 4.9942 0.0122 0 8 4 -1.5732 0.0112 0 8 5 -4.2166 0.0010 0 8 6 2.6319 0.0068 0 8 7 -0.4910 -0.0060 0 8 8 -3.2942 -0.0080 0 8 9 0.7252 0.0026 0 8 10 -2.1330 -0.0005 0 8 11 -0.8527 -0.0009 0 8 12 2.1168 0.0037 0 8 13 2.2501 -0.0014 0 8 14 -0.6394 0.0033 0 8 15 -0.6997 0.0041 0 8 16 -1.6699 -0.0011 0 8 17 -0.2815 0.0001 0 8 18 1.0921 0.0009 0 8 19 -2.0845 0.0026 0 8 20 -0.4256 0.0034 0 8 21 0.1764 -0.0002 0 9 0 0.3770 0.0287 0 9 1 -0.6687 -0.0136 0 9 2 1.0415 -0.0193 0 9 3 -2.1747 0.0056 0 9 4 0.9688 0.0035 0 9 5 0.3672 0.0016 0 9 6 -0.9186 0.0045 0 9 7 2.9536 0.0012 0 9 8 1.4327 -0.0030 0 9 9 0.4077 -0.0033 0 9 10 2.5819 0.0004 0 9 11 0.3985 0.0039 0 9 12 -1.0690 0.0037 0 9 13 0.6459 -0.0034 0 9 14 -0.2917 -0.0034 0 9 15 -0.1893 -0.0089 0 9 16 -0.0717 -0.0029 0 9 17 0.3896 -0.0007 0 9 18 -1.1877 -0.0072 0 9 19 1.5222 -0.0085 0 10 0 -0.1269 0.0133 0 10 1 -0.8460 0.0156 0 10 2 -1.4497 -0.0031 0 10 3 2.7250 -0.0147 0 10 4 -2.9988 0.0001 0 10 5 -1.2777 0.0027 0 10 6 3.6213 0.0008 0 10 7 -5.3591 0.0035 0 10 8 -2.4112 0.0009 0 10 9 1.2940 -0.0059 0 10 10 -0.6023 -0.0007 0 10 11 -3.0119 0.0052 0 10 12 0.6426 0.0003 0 10 13 -0.7828 0.0025 0 10 14 -0.6202 -0.0057 0 10 15 0.6279 0.0017 0 10 16 2.3970 0.0153 0 11 0 -0.6013 -0.0098 0 11 1 1.5401 0.0217 0 11 2 1.6409 0.0014 0 11 3 -1.3674 -0.0131 0 11 4 2.2332 0.0040 0 11 5 1.6100 0.0023 0 11 6 -0.8088 -0.0063 0 11 7 3.4389 -0.0007 0 11 8 -0.4442 0.0015 0 11 9 -0.2154 -0.0030 0 11 10 -0.6086 0.0021 0 11 11 1.3081 -0.0005 0 11 12 0.6524 -0.0088 0 11 13 1.7734 0.0101 0 12 0 1.7428 -0.0076 0 12 1 -1.6985 0.0111 0 12 2 -0.4716 0.0019 0 12 3 -0.6908 -0.0042 0 12 5 0.2909 0.0048 0 12 6 1.0671 -0.0006 0 12 7 -1.5569 0.0080 1 -13 0 -0.0691 -0.0213 1 -13 1 0.1834 -0.0028 1 -13 2 0.1356 -0.0050 1 -13 3 1.4742 -0.0001 1 -13 4 1.3016 0.0095 1 -13 5 -1.7859 0.0086 1 -13 6 1.6056 0.0139 1 -13 7 1.0732 0.0120 1 -13 8 -0.9428 0.0052 1 -13 9 0.5656 0.0132 1 -13 11 2.8819 0.0067 1 -12 0 1.4076 0.0154 1 -12 1 -0.9860 0.0075 1 -12 2 -0.5585 0.0015 1 -12 3 -0.6150 -0.0081 1 -12 4 -0.7575 -0.0068 1 -12 5 1.3435 -0.0037 1 -12 6 -1.0740 -0.0049 1 -12 7 0.1243 -0.0026 1 -12 8 0.2159 -0.0050 1 -12 9 0.0665 -0.0061 1 -12 10 0.7235 0.0075 1 -12 11 -1.0210 -0.0060 1 -12 12 2.9530 0.0129 1 -12 14 3.1806 -0.0049 1 -11 0 0.6468 0.0065 1 -11 1 -1.4602 0.0120 1 -11 2 0.2957 -0.0014 1 -11 3 0.4872 -0.0056 1 -11 4 -1.5405 -0.0033 1 -11 5 -2.4255 0.0019 1 -11 6 1.0324 0.0015 1 -11 7 -1.2449 -0.0025 1 -11 8 -0.9087 0.0014 1 -11 9 -0.1309 0.0032 1 -11 10 0.4153 -0.0014 1 -11 11 -2.4270 0.0012 1 -11 12 -3.5185 0.0024 1 -11 13 -0.8609 -0.0002 1 -11 14 0.1147 -0.0027 1 -11 15 0.7800 0.0013 1 -11 16 -3.8690 -0.0035 1 -11 17 0.2734 -0.0005 1 -11 18 0.1757 -0.0019 1 -10 0 -0.2906 -0.0249 1 -10 1 2.0560 0.0034 1 -10 2 1.5330 0.0088 1 -10 3 0.9694 0.0048 1 -10 4 1.2506 0.0057 1 -10 5 3.5907 0.0025 1 -10 6 2.2136 -0.0050 1 -10 7 1.0159 -0.0013 1 -10 8 0.4980 0.0040 1 -10 9 0.9986 -0.0014 1 -10 10 0.5426 -0.0030 1 -10 11 2.8205 -0.0001 1 -10 12 1.0388 -0.0052 1 -10 13 1.9352 -0.0005 1 -10 14 -1.1024 0.0018 1 -10 15 0.6254 -0.0019 1 -10 16 2.3328 -0.0001 1 -10 17 0.3245 0.0000 1 -10 18 3.4895 0.0016 1 -10 19 0.9771 -0.0009 1 -10 20 -0.1791 0.0013 1 -10 21 1.4561 -0.0041 1 -9 0 -0.7182 -0.0408 1 -9 1 -4.0057 -0.0206 1 -9 2 -1.6696 0.0198 1 -9 3 -1.3911 0.0037 1 -9 4 -5.0770 -0.0006 1 -9 5 -2.3889 0.0006 1 -9 6 -1.8468 -0.0081 1 -9 7 -2.1062 -0.0001 1 -9 8 -2.0743 0.0050 1 -9 9 -1.9090 0.0016 1 -9 10 -0.0567 0.0024 1 -9 11 -0.0233 0.0010 1 -9 12 -1.3200 -0.0025 1 -9 13 -1.9249 -0.0010 1 -9 14 2.5516 0.0005 1 -9 15 -3.2780 0.0043 1 -9 16 -0.7073 0.0011 1 -9 17 -0.8073 0.0004 1 -9 18 -4.3708 0.0003 1 -9 19 1.1123 -0.0010 1 -9 20 1.8796 -0.0033 1 -9 21 -0.2742 0.0035 1 -9 22 1.1204 0.0009 1 -9 23 1.2280 -0.0033 1 -9 24 0.6197 -0.0084 1 -9 25 -0.2103 -0.0170 1 -8 0 1.4750 -0.0186 1 -8 1 3.5357 -0.0106 1 -8 2 0.9064 0.0239 1 -8 3 4.3449 0.0082 1 -8 4 8.2640 -0.0075 1 -8 5 -0.0678 -0.0067 1 -8 6 2.3229 -0.0066 1 -8 7 3.5648 -0.0024 1 -8 8 1.8679 0.0031 1 -8 9 1.4975 0.0036 1 -8 10 0.0836 0.0072 1 -8 11 -1.7159 -0.0016 1 -8 12 0.6678 -0.0072 1 -8 13 0.5363 -0.0015 1 -8 14 -0.1439 0.0034 1 -8 15 5.6981 0.0014 1 -8 16 -1.1290 0.0032 1 -8 17 -1.3866 -0.0035 1 -8 18 2.8388 -0.0025 1 -8 19 -0.7380 -0.0036 1 -8 20 -0.9959 -0.0021 1 -8 21 -0.7428 0.0042 1 -8 22 -0.1533 0.0064 1 -8 23 -1.2464 0.0034 1 -8 24 -1.0913 0.0014 1 -8 25 0.2571 0.0008 1 -8 26 1.7037 -0.0046 1 -8 28 0.4726 0.0138 1 -7 0 -3.2427 -0.0520 1 -7 1 -8.3445 0.0035 1 -7 2 1.5361 0.0291 1 -7 3 -6.4887 0.0012 1 -7 4 -9.7751 -0.0101 1 -7 5 1.1280 0.0010 1 -7 6 -5.2562 -0.0005 1 -7 7 -4.7841 0.0011 1 -7 8 0.7502 0.0021 1 -7 9 -0.7995 0.0002 1 -7 10 1.1776 0.0009 1 -7 11 3.4064 -0.0012 1 -7 12 -3.7907 -0.0047 1 -7 13 -2.1377 0.0002 1 -7 14 0.1053 0.0006 1 -7 15 -3.8050 -0.0002 1 -7 16 1.1286 0.0037 1 -7 17 0.5784 0.0036 1 -7 18 -2.3585 -0.0030 1 -7 19 0.7799 0.0002 1 -7 20 -0.3729 -0.0007 1 -7 21 0.6247 -0.0010 1 -7 22 0.3970 -0.0026 1 -7 23 0.6231 0.0010 1 -7 24 -0.3337 0.0065 1 -7 25 0.7234 -0.0006 1 -7 26 -1.2878 -0.0056 1 -7 27 -2.5200 -0.0004 1 -7 28 -0.5521 -0.0025 1 -6 0 5.1727 -0.0148 1 -6 1 10.6502 0.0081 1 -6 2 -0.8608 0.0113 1 -6 3 12.2079 -0.0098 1 -6 4 10.1904 -0.0039 1 -6 5 -1.1042 0.0054 1 -6 6 6.0333 -0.0004 1 -6 7 4.1832 -0.0015 1 -6 8 -0.0635 -0.0002 1 -6 9 1.0835 -0.0002 1 -6 10 -3.3410 -0.0025 1 -6 11 -1.6863 0.0024 1 -6 12 7.3071 0.0030 1 -6 13 -1.6694 -0.0030 1 -6 14 -0.4643 -0.0028 1 -6 15 7.7334 0.0004 1 -6 16 -0.4902 -0.0023 1 -6 17 -1.2863 -0.0006 1 -6 18 2.9373 0.0022 1 -6 19 -1.5059 0.0003 1 -6 20 -1.5410 0.0000 1 -6 21 1.2880 -0.0005 1 -6 22 1.1822 -0.0017 1 -6 23 -0.3566 -0.0019 1 -6 24 0.6189 0.0020 1 -6 25 -0.1513 0.0003 1 -6 26 0.1926 -0.0006 1 -6 27 0.9644 0.0004 1 -6 28 0.8423 -0.0006 1 -6 29 0.8177 -0.0035 1 -5 0 -15.0050 0.0196 1 -5 1 -10.6744 0.0064 1 -5 2 3.6629 -0.0183 1 -5 3 -19.9472 -0.0020 1 -5 4 -13.8072 0.0110 1 -5 5 -0.3612 0.0027 1 -5 6 -7.1241 -0.0018 1 -5 7 -3.4795 -0.0062 1 -5 8 1.0949 -0.0001 1 -5 9 -1.8469 0.0019 1 -5 10 3.1725 -0.0008 1 -5 11 0.5907 0.0012 1 -5 12 -9.5860 0.0053 1 -5 13 3.4060 0.0001 1 -5 14 -0.3481 0.0004 1 -5 15 -8.7982 0.0004 1 -5 16 1.4860 -0.0015 1 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2.3283 0.0033 1 5 20 3.3072 0.0050 1 5 21 -1.0032 -0.0021 1 5 22 1.5177 0.0032 1 5 23 -0.7726 0.0009 1 5 24 2.3471 -0.0047 1 5 25 0.2903 0.0060 1 5 26 -0.7586 -0.0052 1 6 0 1.8148 0.0213 1 6 1 -1.4604 0.0138 1 6 2 -0.7156 -0.0197 1 6 3 2.2520 -0.0097 1 6 4 2.9060 0.0026 1 6 5 -2.9828 -0.0019 1 6 6 3.2465 0.0041 1 6 7 -0.3650 0.0017 1 6 8 -7.4679 -0.0002 1 6 9 0.5337 0.0003 1 6 10 0.2772 -0.0025 1 6 11 -1.1049 -0.0025 1 6 12 -0.9501 0.0038 1 6 13 1.7938 0.0015 1 6 14 -1.0043 -0.0023 1 6 15 1.0495 -0.0041 1 6 16 -2.0006 -0.0013 1 6 17 -1.6142 -0.0004 1 6 18 -1.8265 -0.0006 1 6 19 -1.0087 -0.0010 1 6 20 0.1375 -0.0012 1 6 21 -1.9945 0.0011 1 6 22 -2.0309 -0.0053 1 6 23 0.3350 -0.0018 1 6 24 -0.6295 -0.0082 1 6 25 -0.9438 0.0090 1 7 0 -1.1076 0.0593 1 7 1 0.0057 0.0065 1 7 2 1.9776 -0.0285 1 7 3 -2.0107 -0.0007 1 7 4 -0.3260 0.0103 1 7 5 2.9281 -0.0005 1 7 6 -3.3826 0.0055 1 7 7 -0.3355 -0.0007 1 7 8 5.0971 -0.0052 1 7 9 -0.2930 0.0017 1 7 10 1.9602 -0.0013 1 7 11 -0.0355 0.0021 1 7 12 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2.4873 0.0043 2 -10 4 2.2136 -0.0001 2 -10 5 3.5159 0.0038 2 -10 6 1.2746 -0.0025 2 -10 7 0.2163 -0.0028 2 -10 8 1.5316 0.0002 2 -10 9 2.6156 0.0009 2 -10 10 0.5560 0.0004 2 -10 11 1.9109 0.0000 2 -10 12 -0.6331 -0.0036 2 -10 13 2.7127 -0.0024 2 -10 14 -1.9383 -0.0012 2 -10 15 1.1873 -0.0025 2 -10 16 3.2127 -0.0000 2 -10 17 -0.6036 0.0006 2 -10 18 3.7484 -0.0010 2 -10 19 0.6440 0.0025 2 -10 20 -1.3016 0.0006 2 -10 21 -0.7262 -0.0015 2 -10 22 -0.8822 0.0033 2 -10 23 -0.9024 -0.0059 2 -10 24 -0.7834 0.0011 2 -9 0 -0.2239 -0.0347 2 -9 1 -4.5337 -0.0160 2 -9 2 -2.0467 0.0152 2 -9 3 -1.6834 0.0054 2 -9 4 -4.1671 0.0008 2 -9 5 -1.4872 0.0034 2 -9 6 -3.1567 -0.0052 2 -9 7 -3.4583 -0.0022 2 -9 8 -1.6542 0.0009 2 -9 9 -2.5823 0.0045 2 -9 10 -0.6313 0.0061 2 -9 11 0.2460 -0.0018 2 -9 12 0.6409 -0.0037 2 -9 13 -2.2439 0.0012 2 -9 14 2.6185 -0.0003 2 -9 15 -4.5652 0.0031 2 -9 16 -1.2799 0.0024 2 -9 17 0.8468 -0.0027 2 -9 18 -4.1155 -0.0015 2 -9 19 1.8394 0.0006 2 -9 20 1.5449 -0.0013 2 -9 21 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7.9194 -0.0193 2 -1 3 -45.7467 0.0021 2 -1 4 -22.0872 0.0072 2 -1 5 -0.4095 0.0005 2 -1 6 5.1252 -0.0016 2 -1 7 -2.8012 -0.0049 2 -1 8 -0.9298 -0.0003 2 -1 9 -2.9900 0.0007 2 -1 10 22.0449 0.0008 2 -1 11 -1.2593 0.0009 2 -1 12 -9.9319 0.0060 2 -1 13 12.5706 -0.0003 2 -1 14 3.2484 -0.0037 2 -1 15 1.5133 -0.0013 2 -1 16 1.5021 -0.0004 2 -1 17 0.3655 -0.0005 2 -1 18 -1.6048 0.0017 2 -1 19 0.6140 0.0037 2 -1 20 2.4885 0.0001 2 -1 21 -4.6120 0.0003 2 -1 22 1.6709 -0.0042 2 -1 23 2.7521 -0.0026 2 -1 24 1.0180 0.0023 2 -1 25 -1.3485 0.0059 2 -1 26 1.1725 0.0023 2 -1 27 3.1601 -0.0083 2 -1 28 0.2185 -0.0049 2 -1 29 -0.5798 0.0062 2 -1 30 -0.0500 0.0049 2 -1 31 0.0583 0.0023 2 0 0 73.3953 0.0562 2 0 1 4.7009 0.0051 2 0 2 1.7234 -0.0095 2 0 3 28.3421 -0.0049 2 0 4 13.4308 0.0133 2 0 5 3.0853 0.0027 2 0 6 -1.8048 0.0014 2 0 7 -3.4418 0.0028 2 0 8 0.0197 -0.0066 2 0 9 7.0287 -0.0033 2 0 10 -19.6018 0.0001 2 0 11 -0.5745 0.0024 2 0 12 3.7619 0.0057 2 0 13 -11.1034 -0.0003 2 0 14 -4.1574 -0.0062 2 0 15 -1.6987 0.0006 2 0 16 0.8441 0.0014 2 0 17 -1.2197 -0.0000 2 0 18 2.8765 0.0005 2 0 19 -3.5192 0.0021 2 0 20 -2.4195 -0.0014 2 0 21 5.7702 -0.0003 2 0 22 -2.5544 -0.0039 2 0 23 -3.2347 -0.0011 2 0 24 0.4618 0.0028 2 0 25 0.1795 0.0021 2 0 26 -1.9409 -0.0004 2 0 27 -1.2467 -0.0049 2 0 28 0.6198 0.0006 2 0 29 -0.1136 0.0058 2 0 30 0.7015 -0.0060 2 1 0 -58.9807 0.0034 2 1 1 -1.4707 0.0222 2 1 2 -5.6757 -0.0188 2 1 3 -9.5972 -0.0234 2 1 4 -7.6673 0.0061 2 1 5 -4.2720 0.0095 2 1 6 -1.4494 -0.0007 2 1 7 1.7236 0.0025 2 1 8 -0.7259 -0.0042 2 1 9 -2.0982 -0.0045 2 1 10 18.4532 0.0005 2 1 11 1.4865 0.0008 2 1 12 -1.3091 -0.0012 2 1 13 3.4805 0.0008 2 1 14 5.9896 -0.0003 2 1 15 5.0626 -0.0010 2 1 16 -1.6164 -0.0005 2 1 17 2.7403 -0.0026 2 1 18 -1.7378 0.0014 2 1 19 1.0444 -0.0014 2 1 20 -1.7267 0.0017 2 1 21 -2.2833 -0.0029 2 1 22 4.8196 0.0029 2 1 23 1.6673 0.0005 2 1 24 -2.0695 0.0018 2 1 25 0.3521 -0.0026 2 1 26 1.0422 -0.0019 2 1 27 0.6331 0.0069 2 1 28 0.3746 0.0052 2 1 29 0.9414 -0.0047 2 2 0 36.1078 -0.0004 2 2 1 -5.4996 0.0066 2 2 2 4.4921 -0.0072 2 2 3 11.2117 -0.0022 2 2 4 6.9839 0.0042 2 2 5 -2.0058 0.0032 2 2 6 1.2034 -0.0024 2 2 7 1.6415 0.0023 2 2 8 -3.4373 0.0044 2 2 9 -1.5408 -0.0024 2 2 10 -8.4975 0.0008 2 2 11 -1.2418 -0.0027 2 2 12 -3.5629 0.0001 2 2 13 -1.6861 0.0044 2 2 14 -5.8912 0.0019 2 2 15 -3.2995 -0.0007 2 2 16 -1.1086 -0.0021 2 2 17 -2.6756 0.0001 2 2 18 3.6675 0.0019 2 2 19 -2.1690 0.0021 2 2 20 -0.3567 0.0003 2 2 21 4.4597 0.0008 2 2 22 -2.6565 -0.0032 2 2 23 -1.9833 0.0026 2 2 24 1.3287 -0.0026 2 2 25 -0.5065 -0.0011 2 2 26 -1.4488 0.0004 2 2 27 0.4437 0.0033 2 2 28 0.6387 0.0007 2 2 29 -2.0126 -0.0044 2 3 0 -16.6054 0.0152 2 3 1 4.6225 -0.0041 2 3 2 -6.8856 -0.0010 2 3 3 -7.1230 0.0051 2 3 4 -1.2580 0.0001 2 3 5 -1.3510 -0.0085 2 3 6 -2.8538 -0.0046 2 3 7 1.7307 0.0041 2 3 8 6.3011 0.0012 2 3 9 -0.1913 -0.0020 2 3 10 2.4297 0.0000 2 3 11 0.8265 0.0017 2 3 12 4.4567 0.0002 2 3 13 4.7850 0.0020 2 3 14 6.3888 0.0003 2 3 15 -2.9083 -0.0029 2 3 16 1.9499 0.0006 2 3 17 5.2582 0.0005 2 3 18 -2.9128 -0.0004 2 3 19 0.6468 0.0039 2 3 20 1.0861 -0.0011 2 3 21 -3.5338 -0.0012 2 3 22 3.3382 -0.0009 2 3 23 0.1425 0.0019 2 3 24 -1.2205 -0.0014 2 3 25 -0.0724 -0.0024 2 3 26 1.0311 0.0024 2 3 27 0.2372 -0.0006 2 3 28 0.9222 -0.0018 2 4 0 9.9266 -0.0069 2 4 1 -3.9450 0.0053 2 4 2 2.7094 0.0030 2 4 3 3.9667 -0.0035 2 4 4 1.5363 0.0062 2 4 5 -1.4520 0.0011 2 4 6 3.3665 -0.0038 2 4 7 1.0184 0.0024 2 4 8 -5.7131 0.0020 2 4 9 -0.5641 -0.0045 2 4 10 -2.6775 0.0009 2 4 11 -2.4355 0.0048 2 4 12 -1.8371 -0.0053 2 4 13 -0.6835 -0.0052 2 4 14 -6.8567 0.0013 2 4 15 0.6044 -0.0007 2 4 16 -0.0970 -0.0001 2 4 17 -2.3609 0.0021 2 4 18 -0.5094 -0.0039 2 4 19 -1.9234 -0.0042 2 4 20 0.1716 -0.0004 2 4 21 0.6446 -0.0028 2 4 22 -2.1528 0.0062 2 4 23 1.5518 -0.0013 2 4 24 -1.1398 -0.0022 2 4 25 0.8061 -0.0040 2 4 26 0.2891 0.0057 2 5 0 -3.4061 -0.0137 2 5 1 4.4721 0.0070 2 5 2 -1.7556 0.0071 2 5 3 -1.8841 -0.0065 2 5 4 -1.5035 -0.0003 2 5 5 2.7654 0.0014 2 5 6 -2.6992 -0.0034 2 5 7 -0.3582 0.0001 2 5 8 3.6379 0.0058 2 5 9 0.5426 0.0002 2 5 10 3.3993 -0.0041 2 5 11 1.3054 -0.0001 2 5 12 0.9541 -0.0007 2 5 13 0.7517 -0.0006 2 5 14 2.9647 0.0045 2 5 15 -2.0479 0.0030 2 5 16 2.2872 0.0025 2 5 17 2.6773 0.0019 2 5 18 -1.1505 -0.0047 2 5 19 2.2949 -0.0015 2 5 20 0.9433 0.0093 2 5 21 1.1142 0.0040 2 5 22 -0.5436 0.0008 2 5 23 -0.3692 -0.0016 2 5 24 1.5052 -0.0066 2 5 25 0.0977 0.0134 2 6 0 0.8860 0.0146 2 6 1 -1.5598 0.0103 2 6 2 -1.6747 -0.0070 2 6 3 1.1292 0.0007 2 6 4 2.1432 -0.0038 2 6 5 -4.1267 -0.0030 2 6 6 1.3401 -0.0035 2 6 7 1.3181 0.0025 2 6 8 -3.6380 0.0050 2 6 9 -0.6170 0.0001 2 6 10 -1.1908 -0.0027 2 6 11 -1.0250 -0.0006 2 6 12 -2.3491 0.0007 2 6 13 -1.3297 0.0006 2 6 14 0.3975 0.0041 2 6 15 2.7203 -0.0008 2 6 16 -1.2172 -0.0040 2 6 17 -2.6155 -0.0015 2 6 18 -0.7768 -0.0035 2 6 19 -1.7284 -0.0017 2 6 20 1.4612 0.0062 2 6 21 -1.5827 0.0015 2 6 22 -0.1801 -0.0103 2 6 23 -0.6284 -0.0030 2 6 24 0.1761 0.0007 2 7 0 0.3436 0.0287 2 7 1 -0.2796 0.0007 2 7 2 2.3805 -0.0128 2 7 3 -0.3948 0.0050 2 7 4 0.1987 0.0021 2 7 5 2.5901 -0.0039 2 7 6 -2.6573 0.0082 2 7 7 -0.6132 0.0021 2 7 8 2.4803 -0.0012 2 7 9 0.2401 -0.0006 2 7 10 3.3600 -0.0025 2 7 11 1.6254 0.0008 2 7 12 0.1222 -0.0006 2 7 13 2.3728 -0.0006 2 7 14 -0.3501 0.0001 2 7 15 -2.3958 -0.0006 2 7 16 0.4232 -0.0018 2 7 17 0.9844 0.0017 2 7 18 0.2645 -0.0000 2 7 19 2.1763 0.0004 2 7 20 -0.5496 -0.0075 2 7 21 -0.1104 0.0037 2 8 0 -1.1237 0.0190 2 8 1 0.0068 -0.0063 2 8 2 -2.7002 -0.0109 2 8 3 2.2241 0.0044 2 8 4 0.1615 -0.0018 2 8 5 -4.5729 -0.0043 2 8 6 3.3378 0.0050 2 8 7 1.2362 0.0006 2 8 8 -1.0136 -0.0059 2 8 9 -1.4635 -0.0020 2 8 10 -3.5673 0.0003 2 8 11 -2.8674 0.0021 2 8 12 -0.5973 0.0011 2 8 13 -1.3356 0.0001 2 8 14 0.9582 -0.0015 2 8 15 -0.5856 -0.0057 2 8 16 -0.6494 0.0066 2 8 17 2.6520 0.0062 2 8 18 0.0077 -0.0032 2 9 0 0.7125 0.0045 2 9 1 -0.2829 0.0030 2 9 2 2.8326 0.0004 2 9 3 0.7764 -0.0057 2 9 4 -0.8098 -0.0065 2 9 5 1.9323 -0.0011 2 9 6 -3.4740 0.0040 2 9 7 1.0953 0.0053 2 9 8 0.8570 -0.0016 2 9 9 2.6175 -0.0027 2 9 10 1.1289 -0.0020 2 9 11 1.0919 -0.0010 2 9 12 1.0952 -0.0004 2 9 13 2.8129 0.0055 2 9 14 0.0834 0.0067 2 9 15 -0.6662 -0.0001 2 10 0 2.8933 0.0033 2 10 1 -1.5526 0.0111 2 10 2 -3.3814 0.0029 2 10 3 -0.0563 -0.0003 2 10 4 -0.0157 0.0017 2 10 5 -2.5170 0.0057 2 10 6 3.7020 0.0061 2 10 7 -1.3558 0.0044 2 10 8 -0.8070 0.0034 2 10 9 -0.6241 -0.0088 2 10 10 -0.1504 0.0084 2 10 11 -1.9738 -0.0010 2 10 12 0.4465 -0.0033 2 11 0 0.0541 -0.0050 2 11 1 -0.0932 0.0126 2 11 2 0.4418 -0.0046 2 11 3 2.0518 -0.0080 2 11 4 0.2876 -0.0014 2 11 5 0.2397 -0.0160 2 11 6 -1.9667 -0.0149 2 11 7 0.9426 0.0061 3 -14 4 -0.8573 0.0094 3 -13 0 0.3039 0.0020 3 -13 1 -1.0805 -0.0103 3 -13 2 -0.0326 -0.0067 3 -13 3 -0.2598 0.0011 3 -13 4 1.4107 -0.0040 3 -13 5 -0.3052 0.0033 3 -13 6 0.2096 0.0011 3 -13 7 -0.5419 0.0041 3 -13 8 -0.5409 -0.0025 3 -13 9 1.1271 -0.0001 3 -13 10 0.9256 -0.0043 3 -13 11 0.7423 0.0040 3 -13 12 -3.2542 -0.0018 3 -13 13 -1.4168 -0.0040 3 -13 14 -0.6340 -0.0033 3 -12 0 1.0469 0.0177 3 -12 1 1.2578 -0.0052 3 -12 2 -0.8920 -0.0123 3 -12 3 0.5717 0.0016 3 -12 4 -0.6889 -0.0007 3 -12 5 2.5380 -0.0015 3 -12 6 -0.1437 0.0079 3 -12 7 -0.7026 0.0037 3 -12 8 1.5828 -0.0008 3 -12 9 0.5065 -0.0002 3 -12 10 -2.2228 0.0017 3 -12 11 1.9676 0.0007 3 -12 12 1.9071 0.0038 3 -12 13 -0.5491 0.0030 3 -12 14 1.3674 0.0001 3 -12 15 -0.2259 0.0059 3 -12 18 1.2287 -0.0139 3 -11 0 1.6855 0.0056 3 -11 1 0.2118 -0.0009 3 -11 2 -0.0334 -0.0012 3 -11 3 -3.5431 0.0056 3 -11 4 -1.0060 0.0036 3 -11 5 -1.1567 -0.0087 3 -11 6 -0.2190 -0.0009 3 -11 7 -0.0885 0.0006 3 -11 8 -1.9423 -0.0027 3 -11 9 -1.9149 -0.0028 3 -11 10 0.5643 0.0012 3 -11 11 -1.4608 -0.0025 3 -11 12 0.6723 -0.0007 3 -11 13 -2.3698 0.0008 3 -11 14 1.5304 0.0001 3 -11 15 2.3473 -0.0022 3 -11 16 -3.4671 0.0045 3 -11 17 -0.7089 0.0006 3 -11 18 -1.5258 0.0050 3 -11 19 0.4073 -0.0016 3 -11 20 -1.2111 -0.0089 3 -11 21 0.5846 -0.0028 3 -11 22 2.1977 0.0047 3 -10 0 -1.2616 -0.0151 3 -10 1 1.0293 -0.0106 3 -10 2 1.9774 0.0109 3 -10 3 2.0020 0.0030 3 -10 4 0.9413 -0.0041 3 -10 5 2.5817 0.0015 3 -10 6 1.9042 0.0000 3 -10 7 0.1648 0.0006 3 -10 8 2.9423 -0.0022 3 -10 9 3.7512 0.0012 3 -10 10 0.4750 0.0027 3 -10 11 0.4237 0.0003 3 -10 12 -1.9694 -0.0011 3 -10 13 1.8433 -0.0004 3 -10 14 -4.0533 -0.0061 3 -10 15 1.5540 -0.0016 3 -10 16 4.1759 -0.0002 3 -10 17 -1.6906 0.0027 3 -10 18 2.6176 0.0005 3 -10 19 0.7805 0.0030 3 -10 20 -0.5152 -0.0013 3 -10 21 -2.2294 0.0020 3 -10 22 -0.5215 -0.0012 3 -10 23 0.4103 -0.0047 3 -10 24 -0.6844 0.0064 3 -9 0 0.0841 -0.0171 3 -9 1 -2.5389 -0.0018 3 -9 2 -1.2154 0.0048 3 -9 3 -1.1432 -0.0003 3 -9 4 -2.9170 0.0029 3 -9 5 -1.4973 0.0037 3 -9 6 -4.8916 -0.0048 3 -9 7 -4.7644 -0.0028 3 -9 8 -2.4920 -0.0051 3 -9 9 -1.9558 0.0032 3 -9 10 0.2108 0.0095 3 -9 11 -0.3666 -0.0014 3 -9 12 1.2922 -0.0038 3 -9 13 -0.6595 0.0023 3 -9 14 3.2209 -0.0010 3 -9 15 -5.0352 -0.0006 3 -9 16 -1.7836 0.0049 3 -9 17 2.5587 -0.0046 3 -9 18 -3.2600 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0.0091 10 2 3 1.3494 -0.0014 10 2 4 -1.0538 0.0010 10 2 6 -2.4014 0.0040 10 2 7 -0.7081 0.0086 10 2 8 -0.4918 -0.0012 10 2 9 -0.6278 0.0074 10 3 0 1.6563 0.0008 10 3 1 0.6701 -0.0109 10 3 2 -1.6616 0.0075 10 3 4 3.9959 -0.0082 11 -13 0 -0.8502 -0.0083 11 -13 1 -2.1026 0.0044 11 -13 2 0.3404 0.0019 11 -13 3 1.2407 0.0058 11 -13 4 -0.6518 -0.0082 11 -13 6 -0.0110 -0.0038 11 -12 0 2.0825 0.0006 11 -12 1 1.4410 0.0047 11 -12 2 -1.1915 0.0006 11 -12 3 1.2231 -0.0081 11 -12 4 -1.7059 0.0074 11 -12 5 0.1568 -0.0021 11 -12 6 3.4710 0.0076 11 -12 8 -1.7918 -0.0035 11 -12 9 0.3775 0.0034 11 -11 0 -1.9427 -0.0020 11 -11 1 -0.0093 -0.0051 11 -11 2 2.5870 -0.0019 11 -11 3 -1.9308 0.0029 11 -11 4 1.5672 -0.0011 11 -11 5 -0.7383 0.0029 11 -11 6 -3.6603 -0.0053 11 -11 7 0.0679 -0.0027 11 -11 8 1.5909 -0.0038 11 -11 9 -0.0213 0.0025 11 -11 11 -1.8339 0.0077 11 -11 12 -0.3980 -0.0056 11 -10 0 0.6500 -0.0037 11 -10 1 -2.0585 -0.0039 11 -10 2 -2.1382 0.0032 11 -10 3 3.1819 0.0054 11 -10 4 -1.7913 -0.0018 11 -10 5 -0.1000 0.0018 11 -10 6 3.2543 -0.0004 11 -10 7 2.0712 -0.0018 11 -10 8 1.1260 -0.0021 11 -10 9 -0.9271 0.0041 11 -10 10 -1.7443 -0.0026 11 -10 11 2.6103 -0.0041 11 -10 12 1.3388 0.0025 11 -10 13 -2.0560 -0.0061 11 -10 14 -0.0685 -0.0098 11 -9 0 -0.9341 0.0008 11 -9 1 2.9083 0.0058 11 -9 2 2.8066 0.0027 11 -9 3 -2.3063 -0.0047 11 -9 4 0.7463 -0.0011 11 -9 5 -3.1509 -0.0006 11 -9 6 -4.3445 0.0078 11 -9 7 0.2163 -0.0015 11 -9 8 0.8659 0.0031 11 -9 9 -0.8154 0.0042 11 -9 10 -0.2225 0.0040 11 -9 11 -0.2632 0.0003 11 -9 12 2.2455 -0.0011 11 -9 13 0.0365 -0.0030 11 -9 14 -1.7652 0.0004 11 -8 0 -0.6118 0.0016 11 -8 1 -0.7911 0.0129 11 -8 2 -0.7765 -0.0022 11 -8 3 2.2844 -0.0048 11 -8 4 0.7116 -0.0014 11 -8 5 2.6828 -0.0014 11 -8 6 2.1364 -0.0022 11 -8 7 1.2317 -0.0001 11 -8 8 -0.9055 -0.0100 11 -8 9 -0.3624 -0.0059 11 -8 10 -0.2872 0.0057 11 -8 11 -0.4106 0.0009 11 -8 13 2.8221 0.0042 11 -8 14 0.3509 0.0092 11 -8 15 0.0639 0.0030 11 -8 16 0.6144 0.0024 11 -7 0 0.1801 -0.0059 11 -7 1 1.3290 0.0035 11 -7 2 -3.2926 0.0048 11 -7 3 -2.8680 -0.0028 11 -7 4 1.0914 -0.0015 11 -7 5 -1.1669 -0.0022 11 -7 6 -0.6871 0.0006 11 -7 7 -1.3680 0.0070 11 -7 8 0.8216 -0.0020 11 -7 9 -0.6036 0.0001 11 -7 10 -0.0059 0.0051 11 -7 11 -0.0763 -0.0025 11 -7 12 0.3678 -0.0033 11 -7 13 -2.5377 -0.0003 11 -7 14 0.0553 -0.0110 11 -7 15 -0.6454 -0.0049 11 -7 16 -0.3210 0.0040 11 -6 0 4.1341 -0.0118 11 -6 1 -0.8046 0.0039 11 -6 2 0.5290 0.0071 11 -6 3 0.2763 0.0055 11 -6 4 0.6085 -0.0023 11 -6 5 0.2018 0.0006 11 -6 6 1.1146 0.0060 11 -6 7 0.9078 -0.0015 11 -6 8 -2.3018 -0.0022 11 -6 9 1.7833 0.0010 11 -6 10 0.0628 0.0011 11 -6 11 0.2602 0.0018 11 -6 12 1.0477 0.0001 11 -6 13 0.7216 0.0003 11 -6 14 -2.1837 0.0005 11 -6 16 1.4212 0.0075 11 -6 17 -1.0286 0.0067 11 -5 0 -0.7550 -0.0212 11 -5 1 1.3932 0.0000 11 -5 2 -1.9173 0.0156 11 -5 3 0.8079 -0.0052 11 -5 4 -0.9020 -0.0035 11 -5 5 0.4167 -0.0011 11 -5 6 0.2106 -0.0034 11 -5 7 -0.2090 -0.0004 11 -5 8 0.6962 0.0022 11 -5 9 -0.8829 0.0029 11 -5 10 0.8459 0.0005 11 -5 11 1.3686 -0.0043 11 -5 12 0.1930 0.0013 11 -5 13 -1.2412 -0.0042 11 -5 14 1.2575 -0.0089 11 -5 15 0.4145 0.0057 11 -5 16 -1.7582 0.0069 11 -4 0 0.2322 -0.0116 11 -4 1 -1.8487 0.0065 11 -4 2 2.2152 0.0094 11 -4 3 1.3066 -0.0010 11 -4 4 -2.4748 -0.0102 11 -4 5 -1.1992 -0.0031 11 -4 6 2.1711 -0.0041 11 -4 7 -1.9009 -0.0028 11 -4 8 -3.3048 0.0029 11 -4 9 0.8938 0.0024 11 -4 10 -1.2039 -0.0006 11 -4 11 -2.1275 0.0025 11 -4 12 1.2251 -0.0010 11 -4 13 -1.2209 -0.0043 11 -4 14 -0.9188 0.0072 11 -4 15 1.8923 0.0008 11 -3 0 0.0159 -0.0064 11 -3 1 1.5161 0.0038 11 -3 2 -1.4436 0.0077 11 -3 3 -0.3136 0.0026 11 -3 4 1.7682 0.0022 11 -3 5 1.3522 0.0012 11 -3 6 1.3833 0.0014 11 -3 7 1.7945 0.0025 11 -3 8 2.4588 0.0061 11 -3 9 -0.7971 0.0009 11 -3 11 2.7582 0.0009 11 -3 12 -1.6679 0.0004 11 -3 13 0.5601 -0.0079 11 -3 14 0.6716 -0.0079 11 -2 0 -0.6110 -0.0077 11 -2 1 -0.9031 -0.0179 11 -2 2 1.6530 0.0065 11 -2 3 -0.5935 0.0112 11 -2 4 -1.4436 -0.0031 11 -2 5 -3.7702 -0.0042 11 -2 6 -1.5096 -0.0027 11 -2 7 0.6478 -0.0018 11 -2 8 -2.2630 0.0006 11 -2 9 -1.2294 -0.0001 11 -2 10 -1.5498 -0.0062 11 -2 11 -0.3062 0.0010 11 -2 12 0.2885 0.0018 11 -2 13 -1.2291 0.0019 11 -2 14 0.2713 0.0035 11 -1 0 -0.0979 -0.0018 11 -1 1 1.3041 -0.0219 11 -1 2 1.4310 0.0009 11 -1 3 -0.3017 0.0101 11 -1 4 -0.2697 -0.0013 11 -1 5 5.4220 -0.0063 11 -1 6 0.3262 -0.0044 11 -1 7 -1.1049 0.0060 11 -1 9 1.9001 -0.0101 11 -1 11 0.0597 0.0076 11 0 0 0.8099 0.0080 11 0 1 -0.8394 -0.0016 11 0 2 -4.7106 -0.0025 11 0 3 1.0430 0.0015 11 0 4 1.9555 0.0027 11 0 5 -2.7429 -0.0004 11 0 6 -0.9714 0.0016 11 0 7 -1.6077 -0.0019 11 0 8 -0.8064 0.0063 11 0 9 -0.7716 0.0075 11 0 10 -1.1767 -0.0086 11 1 0 1.2901 -0.0016 11 1 1 -0.3249 0.0041 11 1 2 1.7864 -0.0026 11 1 3 -0.3058 0.0088 11 1 6 2.6807 -0.0146 11 1 7 2.0385 -0.0105 11 2 0 2.0710 -0.0046 12 -13 0 -0.9723 -0.0086 12 -13 1 -1.6529 0.0017 12 -12 0 1.5415 -0.0063 12 -12 1 2.1063 -0.0028 12 -12 2 -1.4578 0.0035 12 -12 3 1.6925 -0.0033 12 -12 4 -0.0359 0.0105 12 -12 5 0.7215 -0.0045 12 -11 0 -1.7352 -0.0061 12 -11 1 -0.3970 -0.0148 12 -11 2 2.4069 0.0001 12 -11 3 -4.0825 0.0112 12 -11 4 -0.7572 -0.0056 12 -11 5 0.5233 -0.0038 12 -11 6 -3.0472 0.0027 12 -11 7 -0.8489 -0.0040 12 -11 8 1.6837 -0.0042 12 -11 9 -0.0119 0.0012 12 -10 0 0.0752 0.0007 12 -10 1 0.0878 -0.0081 12 -10 2 -0.8322 0.0027 12 -10 3 3.5729 0.0032 12 -10 4 0.9285 -0.0014 12 -10 6 1.9894 -0.0005 12 -10 7 0.7233 -0.0004 12 -10 8 0.9260 -0.0121 12 -10 9 0.3245 -0.0015 12 -10 10 -1.2508 0.0025 12 -9 0 -1.5546 0.0062 12 -9 1 2.1326 -0.0026 12 -9 2 1.3328 -0.0032 12 -9 4 -1.5023 -0.0020 12 -9 5 -2.4012 0.0029 12 -9 6 -2.6105 0.0077 12 -9 7 1.8548 -0.0042 12 -9 8 1.5340 0.0083 12 -9 9 -1.6162 0.0138 12 -9 10 -1.4526 0.0029 12 -9 11 1.1129 -0.0060 12 -8 0 -0.5039 -0.0031 12 -8 1 0.1373 0.0040 12 -8 2 1.7384 0.0007 12 -8 3 1.3763 -0.0028 12 -8 4 0.8898 0.0032 12 -8 5 1.5319 -0.0062 12 -8 6 1.0646 -0.0014 12 -8 8 -2.0509 -0.0112 12 -8 9 0.0002 -0.0103 12 -8 11 -0.7824 0.0075 12 -8 12 -0.2604 -0.0075 12 -8 13 2.6648 0.0027 12 -7 0 -0.8521 -0.0024 12 -7 1 2.6498 0.0009 12 -7 2 -3.4974 0.0001 12 -7 3 -0.7280 0.0023 12 -7 4 0.1501 -0.0025 12 -7 5 -0.3927 -0.0030 12 -7 6 0.4224 0.0004 12 -7 7 -1.1589 0.0015 12 -7 8 1.5591 -0.0058 12 -7 9 0.0553 0.0059 12 -7 10 0.3260 0.0116 12 -7 12 -0.3258 0.0010 12 -7 13 -1.0725 -0.0022 12 -6 0 3.3735 -0.0046 12 -6 1 -1.8798 -0.0043 12 -6 2 -0.9025 0.0018 12 -6 3 -1.1456 0.0082 12 -6 4 2.3304 0.0054 12 -6 5 -0.0078 0.0001 12 -6 6 -0.6285 0.0003 12 -6 7 -0.0907 -0.0007 12 -6 8 -2.0257 -0.0044 12 -6 9 1.7062 -0.0023 12 -6 10 -1.1776 0.0031 12 -6 11 -0.5400 0.0068 12 -6 12 0.4486 -0.0039 12 -6 13 0.5173 -0.0007 12 -5 0 -0.4618 -0.0115 12 -5 1 1.0163 -0.0123 12 -5 2 0.2262 0.0008 12 -5 3 0.9872 0.0070 12 -5 4 -0.8321 0.0060 12 -5 5 -0.0514 -0.0015 12 -5 6 0.6370 -0.0027 12 -5 7 0.1232 -0.0026 12 -5 8 2.3012 0.0046 12 -5 9 0.2856 0.0090 12 -5 10 0.7511 -0.0017 12 -5 11 0.5037 -0.0047 12 -5 12 0.8704 0.0026 12 -4 0 -0.3119 -0.0040 12 -4 1 -1.3692 -0.0054 12 -4 2 1.2223 0.0027 12 -4 3 2.1715 0.0049 12 -4 4 -3.3234 -0.0053 12 -4 5 -1.3967 -0.0067 12 -4 6 1.3435 -0.0051 12 -4 7 -0.1524 -0.0026 12 -4 8 -4.0329 -0.0010 12 -4 9 -0.4073 -0.0005 12 -4 10 -1.1459 0.0038 12 -4 11 -0.5329 0.0003 12 -3 0 0.0581 -0.0050 12 -3 1 3.7283 -0.0004 12 -3 2 -1.0294 0.0119 12 -3 3 -3.4668 0.0025 12 -3 4 1.8185 -0.0070 12 -3 5 3.5089 -0.0049 12 -3 6 1.0849 0.0034 12 -3 7 -1.3103 0.0052 12 -3 8 2.4070 0.0013 12 -3 9 0.2658 -0.0020 12 -3 10 1.4779 -0.0008 12 -2 0 -0.1782 -0.0102 12 -2 1 -0.9178 -0.0074 12 -2 2 0.5008 0.0063 12 -2 3 0.7164 0.0107 12 -2 4 -0.2396 0.0001 12 -2 5 -3.3526 0.0044 12 -2 8 -1.0845 0.0014 12 -2 9 -1.2504 0.0040 12 -1 0 -0.1684 -0.0036 12 -1 2 1.6900 0.0014 12 -1 3 -1.5787 -0.0023 12 -1 4 -1.0449 -0.0035 12 0 1 0.1653 0.0005 13 -11 0 -0.7433 -0.0066 13 -11 1 -0.0301 -0.0198 13 -11 2 1.9328 -0.0013 13 -11 3 -3.5240 0.0187 13 -10 0 -1.7969 0.0037 13 -10 1 0.6659 -0.0148 13 -10 3 1.9256 -0.0011 13 -10 4 1.6712 -0.0010 13 -10 5 -0.0716 -0.0030 13 -10 6 0.7626 0.0025 13 -9 2 -0.0770 -0.0120 13 -9 3 -1.3355 0.0073 13 -9 4 -2.1080 0.0021 13 -9 5 -1.3691 0.0105 13 -9 6 0.0159 0.0064 13 -9 7 1.6448 -0.0055 13 -8 1 -0.5469 -0.0040 13 -8 3 -1.5336 -0.0099 13 -8 5 0.7931 0.0009 13 -8 6 -0.5270 -0.0032 13 -8 7 0.6461 -0.0025 13 -7 0 -1.4506 0.0034 13 -7 1 2.5561 0.0079 13 -7 2 -0.8945 -0.0127 13 -7 3 2.7654 0.0066 13 -7 5 -0.7965 -0.0059 13 -7 7 -1.2273 -0.0010 13 -6 0 0.6892 0.0047 13 -6 1 -1.7698 -0.0115 13 -6 2 -2.1497 -0.0006 13 -6 3 -1.5560 0.0014 13 -6 4 2.3680 0.0081 13 -6 8 -1.6158 -0.0016 13 -5 0 0.5856 -0.0011 13 -5 1 0.3536 -0.0097 13 -5 2 1.3931 -0.0082 13 -5 3 -0.1346 0.0135 13 -5 4 -0.1282 0.0093 13 -5 5 0.0964 -0.0014 13 -4 0 -1.4265 -0.0033 13 -4 1 -0.2437 -0.0069 13 -4 2 0.5052 -0.0069 13 -4 3 2.4066 0.0010 13 -4 4 -2.5673 0.0034 13 -4 5 -1.0258 0.0014 13 -4 6 1.4458 -0.0047 13 -3 0 0.4079 0.0023 13 -3 1 2.8592 0.0021 13 -3 2 0.0176 0.0137 13 -3 3 -4.2163 -0.0008 13 -2 0 -0.2124 -0.0068 13 -2 1 0.9978 0.0036 14 -8 1 -1.3442 -0.0027 0 0 0 0.0 0.0 ; _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 - Detector area scaling ; _oxdiff_exptl_absorpt_empirical_full_max 2.136 _oxdiff_exptl_absorpt_empirical_full_min 0.490 loop_ _space_group_symop_operation_xyz 'x, y, z' '-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 O1 O 0.1946(3) 0.0298(3) 0.08636(12) 0.0386(9) Uani 1 1 d . . . . . O2 O 0.2814(4) -0.0575(3) -0.11089(12) 0.0426(9) Uani 1 1 d . . . . . C1 C -0.3989(5) -0.4785(4) -0.14015(17) 0.0323(12) Uani 1 1 d . . . . . C2 C -0.2697(5) -0.3890(4) -0.10035(16) 0.0310(11) Uani 1 1 d . . . . . C3 C -0.1431(5) -0.3287(5) -0.11639(18) 0.0349(12) Uani 1 1 d . . . . . H3 H -0.138899 -0.351673 -0.150376 0.042 Uiso 1 1 calc R U . . . C4 C -0.0251(5) -0.2363(5) -0.08293(18) 0.0369(12) Uani 1 1 d . . . . . H4 H 0.056620 -0.196273 -0.094948 0.044 Uiso 1 1 calc R U . . . C5 C -0.0270(5) -0.2018(4) -0.03068(17) 0.0302(11) Uani 1 1 d . . . . . C6 C -0.1519(5) -0.2641(4) -0.01361(17) 0.0307(11) Uani 1 1 d . . . . . C7 C -0.2718(5) -0.3572(5) -0.04940(17) 0.0347(12) Uani 1 1 d . . . . . H7 H -0.354310 -0.397771 -0.037921 0.042 Uiso 1 1 calc R U . . . C8 C -0.1578(5) -0.2316(5) 0.03825(18) 0.0367(12) Uani 1 1 d . . . . . H8 H -0.239955 -0.275692 0.049804 0.044 Uiso 1 1 calc R U . . . C9 C -0.0452(5) -0.1368(4) 0.07150(18) 0.0368(13) Uani 1 1 d . . . . . H9 H -0.050225 -0.115652 0.105597 0.044 Uiso 1 1 calc R U . . . C10 C 0.0788(5) -0.0708(4) 0.05426(18) 0.0322(12) Uani 1 1 d . . . . . C11 C 0.0936(5) -0.1028(4) 0.00458(17) 0.0312(12) Uani 1 1 d . . . . . C12 C 0.2300(5) -0.0274(4) -0.01204(18) 0.0341(12) Uani 1 1 d . . . . . H12A H 0.291791 0.043851 0.015603 0.041 Uiso 1 1 calc R U . . . H12B H 0.216925 0.012995 -0.043247 0.041 Uiso 1 1 calc R U . . . C13 C 0.1934(5) 0.0453(5) 0.14092(17) 0.0479(15) Uani 1 1 d . . . . . H13A H 0.123480 0.066674 0.145164 0.072 Uiso 1 1 calc R U . . . H13B H 0.280640 0.115428 0.158924 0.072 Uiso 1 1 calc R U . . . H13C H 0.175140 -0.035755 0.155431 0.072 Uiso 1 1 calc R U . . . C14 C 0.2999(5) -0.1070(4) -0.02387(17) 0.0326(12) Uani 1 1 d . . . . . C15 C 0.3251(5) -0.1179(5) -0.07353(18) 0.0347(12) Uani 1 1 d . . . . . C16 C 0.3918(5) -0.1876(5) -0.08603(18) 0.0384(13) Uani 1 1 d . . . . . H16 H 0.407059 -0.193086 -0.119937 0.046 Uiso 1 1 calc R U . . . C17 C 0.4339(5) -0.2470(5) -0.04802(18) 0.0383(12) Uani 1 1 d . . . . . H17 H 0.477361 -0.293459 -0.056270 0.046 Uiso 1 1 calc R U . . . C18 C 0.4119(5) -0.2383(5) 0.00408(17) 0.0344(12) Uani 1 1 d . . . . . C19 C 0.3454(5) -0.1668(4) 0.01593(17) 0.0317(11) Uani 1 1 d . . . . . C20 C 0.3315(5) -0.1569(5) 0.06886(18) 0.0356(12) Uani 1 1 d . . . . . H20 H 0.292572 -0.107206 0.078564 0.043 Uiso 1 1 calc R U . . . C21 C 0.3733(5) -0.2176(5) 0.10607(18) 0.0363(12) Uani 1 1 d . . . . . H21 H 0.360712 -0.209670 0.140256 0.044 Uiso 1 1 calc R U . . . C22 C 0.4351(5) -0.2924(4) 0.09387(17) 0.0310(11) Uani 1 1 d . . . . . C23 C 0.4552(5) -0.3005(4) 0.04351(17) 0.0336(12) Uani 1 1 d . . . . . H23 H 0.497842 -0.347549 0.035001 0.040 Uiso 1 1 calc R U . . . C24 C 0.2845(6) -0.0839(6) -0.16459(19) 0.0542(16) Uani 1 1 d . . . . . H24A H 0.253608 -0.033343 -0.185941 0.081 Uiso 1 1 calc R U . . . H24B H 0.225680 -0.176542 -0.176193 0.081 Uiso 1 1 calc R U . . . H24C H 0.376234 -0.059425 -0.167711 0.081 Uiso 1 1 calc R U . . . C25 C 0.4859(5) -0.3529(5) 0.13668(17) 0.0346(12) Uani 1 1 d . . . . . B1 B -0.5114(6) -0.4256(6) -0.1642(2) 0.0384(15) Uani 1 1 d . . . . . H1 H -0.496916 -0.326943 -0.152810 0.046 Uiso 1 1 calc R U . . . B2 B -0.4105(6) -0.4475(6) -0.2043(2) 0.0371(14) Uani 1 1 d . . . . . H2 H -0.330332 -0.363331 -0.219129 0.044 Uiso 1 1 calc R U . . . B3 B -0.3902(6) -0.5850(6) -0.1849(2) 0.0349(14) Uani 1 1 d . . . . . H3A H -0.296127 -0.589193 -0.186091 0.042 Uiso 1 1 calc R U . . . B4 B 0.5536(6) -0.2723(6) 0.1986(2) 0.0398(15) Uani 1 1 d . . . . . H4A H 0.566038 -0.174359 0.209888 0.048 Uiso 1 1 calc R U . . . B5 B 0.5117(6) -0.3942(6) 0.2424(2) 0.0380(15) Uani 1 1 d . . . . . H5 H 0.497877 -0.375649 0.282167 0.046 Uiso 1 1 calc R U . . . B6 B 0.5866(6) -0.4930(6) 0.2284(2) 0.0422(15) Uani 1 1 d . . . . . H6 H 0.622090 -0.538733 0.259430 0.051 Uiso 1 1 calc R U . . . B7 B 0.6756(6) -0.4307(6) 0.1766(2) 0.0408(15) Uani 1 1 d . . . . . H7A H 0.768124 -0.436095 0.173451 0.049 Uiso 1 1 calc R U . . . B8 B 0.5526(6) -0.4500(5) 0.1206(2) 0.0333(13) Uani 1 1 d . . . . . H8A H 0.562535 -0.468589 0.080204 0.040 Uiso 1 1 calc R U . . . B9 B 0.6567(6) -0.2917(6) 0.1578(2) 0.0376(15) Uani 1 1 d . . . . . H9A H 0.736015 -0.207792 0.142505 0.045 Uiso 1 1 calc R U . . . B10 B 0.6754(6) -0.3198(6) 0.2256(2) 0.0437(16) Uani 1 1 d . . . . . H10 H 0.768101 -0.253072 0.254593 0.052 Uiso 1 1 calc R U . . . O3 O 0.7900(3) 0.8186(3) 0.42161(12) 0.0393(9) Uani 1 1 d . . . . . O4 O 0.7367(3) 0.6644(3) 0.62141(12) 0.0393(9) Uani 1 1 d . . . . . C26 C 1.4136(5) 0.9249(5) 0.64105(17) 0.0345(12) Uani 1 1 d . . . . . C27 C 1.2789(5) 0.8847(4) 0.60244(17) 0.0310(11) Uani 1 1 d . . . . . C28 C 1.1555(5) 0.8185(4) 0.61983(17) 0.0345(12) Uani 1 1 d . . . . . H28 H 1.155988 0.793709 0.653687 0.041 Uiso 1 1 calc R U . . . C29 C 1.0335(5) 0.7891(5) 0.58796(18) 0.0361(12) Uani 1 1 d . . . . . H29 H 0.952736 0.745441 0.600516 0.043 Uiso 1 1 calc R U . . . C30 C 1.0297(5) 0.8248(4) 0.53632(16) 0.0295(11) Uani 1 1 d . . . . . C31 C 1.1534(5) 0.8889(4) 0.51851(17) 0.0314(12) Uani 1 1 d . . . . . C32 C 1.2778(5) 0.9187(5) 0.55252(18) 0.0366(12) Uani 1 1 d . . . . . H32 H 1.359484 0.962004 0.540605 0.044 Uiso 1 1 calc R U . . . C33 C 1.1526(5) 0.9255(5) 0.46690(18) 0.0382(13) Uani 1 1 d . . . . . H33 H 1.234451 0.967092 0.454968 0.046 Uiso 1 1 calc R U . . . C34 C 1.0340(5) 0.9010(5) 0.43413(18) 0.0373(13) Uani 1 1 d . . . . . H34 H 1.034317 0.924214 0.400052 0.045 Uiso 1 1 calc R U . . . C35 C 0.9123(5) 0.8402(4) 0.45300(17) 0.0341(12) Uani 1 1 d . . . . . C36 C 0.9029(5) 0.7975(4) 0.50172(17) 0.0310(12) Uani 1 1 d . . . . . C37 C 0.7692(5) 0.7373(4) 0.52100(17) 0.0339(12) Uani 1 1 d . . . . . H37A H 0.702443 0.745160 0.495044 0.041 Uiso 1 1 calc R U . . . H37B H 0.782961 0.790525 0.553146 0.041 Uiso 1 1 calc R U . . . C38 C 0.7872(6) 0.8334(6) 0.36700(18) 0.0481(15) Uani 1 1 d . . . . . H38A H 0.694558 0.800583 0.348933 0.072 Uiso 1 1 calc R U . . . H38B H 0.824509 0.784135 0.352479 0.072 Uiso 1 1 calc R U . . . H38C H 0.840637 0.925325 0.362856 0.072 Uiso 1 1 calc R U . . . C39 C 0.7073(5) 0.5933(5) 0.53190(17) 0.0318(11) Uani 1 1 d . . . . . C40 C 0.6903(5) 0.5601(5) 0.58246(17) 0.0342(12) Uani 1 1 d . . . . . C41 C 0.6292(5) 0.4294(5) 0.59354(19) 0.0407(13) Uani 1 1 d . . . . . H41 H 0.619094 0.411298 0.627785 0.049 Uiso 1 1 calc R U . . . C42 C 0.5839(5) 0.3277(5) 0.55489(18) 0.0416(13) Uani 1 1 d . . . . . H42 H 0.544861 0.240852 0.562901 0.050 Uiso 1 1 calc R U . . . C43 C 0.5965(5) 0.3547(4) 0.50218(17) 0.0328(12) Uani 1 1 d . . . . . C44 C 0.6570(5) 0.4875(5) 0.49107(17) 0.0332(12) Uani 1 1 d . . . . . C45 C 0.6623(5) 0.5091(5) 0.43759(18) 0.0356(12) Uani 1 1 d . . . . . H45 H 0.698961 0.594941 0.428469 0.043 Uiso 1 1 calc R U . . . C46 C 0.6136(5) 0.4041(5) 0.39906(18) 0.0389(13) Uani 1 1 d . . . . . H46 H 0.618510 0.420851 0.364348 0.047 Uiso 1 1 calc R U . . . C47 C 0.5572(5) 0.2736(5) 0.41074(17) 0.0326(12) Uani 1 1 d . . . . . C48 C 0.5469(5) 0.2495(5) 0.46129(17) 0.0359(12) Uani 1 1 d . . . . . H48 H 0.506622 0.162550 0.469228 0.043 Uiso 1 1 calc R U . . . C49 C 0.7683(6) 0.6406(6) 0.67470(19) 0.0561(17) Uani 1 1 d . . . . . H49A H 0.826211 0.601408 0.676613 0.084 Uiso 1 1 calc R U . . . H49B H 0.685219 0.581652 0.685814 0.084 Uiso 1 1 calc R U . . . H49C H 0.814468 0.722995 0.697254 0.084 Uiso 1 1 calc R U . . . C50 C 0.4998(5) 0.1620(5) 0.36672(17) 0.0361(12) Uani 1 1 d . . . . . B11 B 1.5266(6) 1.0854(6) 0.6656(2) 0.0402(15) Uani 1 1 d . . . . . H11 H 1.510934 1.169743 0.656185 0.048 Uiso 1 1 calc R U . . . B12 B 1.4297(6) 0.9672(6) 0.7059(2) 0.0393(15) Uani 1 1 d . . . . . H12 H 1.350345 0.974179 0.722770 0.047 Uiso 1 1 calc R U . . . B13 B 1.4102(6) 0.8114(6) 0.6835(2) 0.0404(15) Uani 1 1 d . . . . . H13 H 1.317528 0.717574 0.684954 0.048 Uiso 1 1 calc R U . . . B14 B 0.4361(6) 0.0017(5) 0.3808(2) 0.0336(14) Uani 1 1 d . . . . . H14 H 0.430176 -0.024723 0.421141 0.040 Uiso 1 1 calc R U . . . B15 B 0.3088(6) -0.0977(6) 0.3251(2) 0.0431(16) Uani 1 1 d . . . . . H15 H 0.217392 -0.190822 0.328318 0.052 Uiso 1 1 calc R U . . . B16 B 0.3913(6) -0.0783(6) 0.2706(2) 0.0440(16) Uani 1 1 d . . . . . H16A H 0.353743 -0.158068 0.238195 0.053 Uiso 1 1 calc R U . . . B17 B 0.4642(6) 0.0915(6) 0.2598(2) 0.0431(16) Uani 1 1 d . . . . . H17A H 0.474325 0.122003 0.220137 0.052 Uiso 1 1 calc R U . . . B18 B 0.4250(6) 0.1756(6) 0.3064(2) 0.0410(15) Uani 1 1 d . . . . . H18 H 0.410056 0.260432 0.297252 0.049 Uiso 1 1 calc R U . . . B19 B 0.3292(6) 0.0590(6) 0.3473(2) 0.0387(15) Uani 1 1 d . . . . . H19 H 0.252009 0.067843 0.365000 0.046 Uiso 1 1 calc R U . . . B20 B 0.3029(6) 0.0099(6) 0.2786(2) 0.0428(16) Uani 1 1 d . . . . . H20A H 0.207573 -0.013544 0.251278 0.051 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 O1 0.036(2) 0.0366(18) 0.0317(17) -0.0030(14) -0.0061(14) 0.0130(16) O2 0.048(2) 0.048(2) 0.0327(18) 0.0141(16) 0.0029(16) 0.0253(18) C1 0.034(3) 0.033(2) 0.027(2) 0.006(2) -0.001(2) 0.016(2) C2 0.033(3) 0.031(2) 0.023(2) 0.0013(19) -0.002(2) 0.013(2) C3 0.040(3) 0.037(3) 0.027(2) 0.004(2) 0.001(2) 0.020(2) C4 0.032(3) 0.040(3) 0.037(3) 0.006(2) 0.005(2) 0.017(2) C5 0.032(3) 0.030(2) 0.028(2) 0.0073(19) -0.003(2) 0.017(2) C6 0.034(3) 0.028(2) 0.029(2) 0.0032(19) -0.005(2) 0.019(2) C7 0.034(3) 0.034(3) 0.032(3) 0.000(2) -0.001(2) 0.017(2) C8 0.034(3) 0.040(3) 0.031(2) 0.000(2) 0.003(2) 0.014(2) C9 0.045(3) 0.030(2) 0.029(2) -0.001(2) -0.004(2) 0.017(2) C10 0.034(3) 0.025(2) 0.036(3) 0.003(2) -0.008(2) 0.018(2) C11 0.036(3) 0.027(2) 0.031(2) 0.0039(19) -0.001(2) 0.018(2) C12 0.034(3) 0.032(2) 0.035(3) 0.009(2) -0.001(2) 0.017(2) C13 0.045(3) 0.053(3) 0.026(2) -0.006(2) -0.012(2) 0.016(3) C14 0.028(3) 0.031(2) 0.032(2) 0.0022(19) -0.004(2) 0.012(2) C15 0.033(3) 0.031(2) 0.032(3) 0.006(2) -0.003(2) 0.012(2) C16 0.040(3) 0.049(3) 0.027(2) 0.008(2) 0.003(2) 0.022(3) C17 0.040(3) 0.040(3) 0.033(3) 0.005(2) 0.002(2) 0.020(2) C18 0.029(3) 0.033(2) 0.029(2) 0.001(2) -0.001(2) 0.009(2) C19 0.025(3) 0.033(2) 0.030(2) 0.003(2) -0.002(2) 0.011(2) C20 0.034(3) 0.036(3) 0.034(3) 0.000(2) -0.002(2) 0.017(2) C21 0.037(3) 0.039(3) 0.029(2) 0.001(2) 0.002(2) 0.016(2) C22 0.029(3) 0.028(2) 0.029(2) 0.0023(19) 0.000(2) 0.011(2) C23 0.035(3) 0.030(2) 0.031(2) 0.001(2) 0.001(2) 0.014(2) C24 0.074(4) 0.061(4) 0.033(3) 0.014(3) 0.006(3) 0.039(3) C25 0.034(3) 0.037(3) 0.026(2) 0.002(2) -0.004(2) 0.015(2) B1 0.042(4) 0.039(3) 0.030(3) 0.004(2) -0.008(3) 0.021(3) B2 0.038(4) 0.047(3) 0.024(3) 0.010(2) 0.003(2) 0.019(3) B3 0.034(3) 0.041(3) 0.025(3) -0.002(2) 0.002(2) 0.016(3) B4 0.038(4) 0.038(3) 0.031(3) -0.005(2) -0.007(3) 0.014(3) B5 0.038(4) 0.044(3) 0.024(3) 0.001(2) 0.000(2) 0.016(3) B6 0.043(4) 0.050(4) 0.034(3) 0.010(3) -0.003(3) 0.026(3) B7 0.038(4) 0.046(3) 0.030(3) -0.001(3) -0.002(3) 0.016(3) B8 0.034(3) 0.036(3) 0.028(3) 0.002(2) -0.004(2) 0.020(3) B9 0.028(3) 0.042(3) 0.031(3) -0.004(2) -0.007(2) 0.012(3) B10 0.040(4) 0.051(4) 0.031(3) -0.003(3) -0.008(3) 0.020(3) O3 0.037(2) 0.0415(19) 0.0315(17) 0.0016(15) -0.0091(15) 0.0174(16) O4 0.046(2) 0.0376(18) 0.0281(17) -0.0022(14) 0.0043(15) 0.0168(16) C26 0.039(3) 0.034(2) 0.027(2) 0.002(2) 0.004(2) 0.015(2) C27 0.028(3) 0.027(2) 0.030(2) 0.0020(19) -0.002(2) 0.010(2) C28 0.034(3) 0.036(3) 0.023(2) 0.002(2) -0.007(2) 0.012(2) C29 0.030(3) 0.039(3) 0.033(3) 0.007(2) 0.003(2) 0.013(2) C30 0.035(3) 0.025(2) 0.026(2) -0.0024(18) -0.004(2) 0.015(2) C31 0.032(3) 0.026(2) 0.030(2) 0.0000(19) -0.001(2) 0.011(2) C32 0.037(3) 0.032(3) 0.032(2) 0.004(2) 0.003(2) 0.011(2) C33 0.034(3) 0.042(3) 0.034(3) 0.007(2) 0.004(2) 0.016(2) C34 0.044(3) 0.031(2) 0.029(2) 0.002(2) -0.003(2) 0.015(2) C35 0.035(3) 0.031(2) 0.027(2) -0.0073(19) -0.012(2) 0.015(2) C36 0.029(3) 0.027(2) 0.032(2) -0.0008(19) -0.003(2) 0.012(2) C37 0.038(3) 0.030(2) 0.029(2) -0.0030(19) -0.006(2) 0.017(2) C38 0.049(4) 0.058(3) 0.029(3) 0.002(2) -0.011(2) 0.025(3) C39 0.028(3) 0.035(2) 0.033(2) 0.003(2) 0.003(2) 0.016(2) C40 0.031(3) 0.035(3) 0.030(2) -0.003(2) -0.002(2) 0.014(2) C41 0.042(3) 0.039(3) 0.032(3) 0.004(2) 0.004(2) 0.013(2) C42 0.047(3) 0.037(3) 0.033(3) 0.005(2) -0.001(2) 0.018(2) C43 0.034(3) 0.029(2) 0.030(2) 0.0028(19) 0.001(2) 0.013(2) C44 0.029(3) 0.035(2) 0.030(2) 0.002(2) 0.000(2) 0.013(2) C45 0.035(3) 0.029(2) 0.035(3) 0.002(2) -0.003(2) 0.012(2) C46 0.040(3) 0.040(3) 0.028(2) -0.001(2) -0.005(2) 0.017(2) C47 0.036(3) 0.035(2) 0.025(2) -0.0010(19) -0.002(2) 0.018(2) C48 0.035(3) 0.032(2) 0.030(2) 0.000(2) -0.009(2) 0.013(2) C49 0.078(5) 0.049(3) 0.032(3) -0.004(2) 0.003(3) 0.026(3) C50 0.032(3) 0.046(3) 0.026(2) 0.001(2) -0.004(2) 0.019(2) B11 0.035(4) 0.038(3) 0.033(3) -0.005(2) -0.003(3) 0.010(3) B12 0.038(4) 0.045(3) 0.026(3) -0.001(2) -0.005(2) 0.017(3) B13 0.043(4) 0.040(3) 0.031(3) 0.006(2) 0.000(3) 0.016(3) B14 0.035(3) 0.032(3) 0.028(3) 0.000(2) -0.005(2) 0.015(3) B15 0.035(4) 0.044(3) 0.039(3) -0.004(3) -0.005(3) 0.014(3) B16 0.045(4) 0.047(3) 0.027(3) -0.016(3) -0.010(3) 0.018(3) B17 0.043(4) 0.055(4) 0.025(3) 0.003(3) -0.005(3) 0.023(3) B18 0.034(4) 0.058(4) 0.023(3) 0.005(3) -0.005(2) 0.020(3) B19 0.027(3) 0.042(3) 0.034(3) -0.004(3) -0.005(2) 0.011(3) B20 0.039(4) 0.049(3) 0.027(3) -0.003(3) -0.008(3) 0.016(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 0 0 1 -0.01 0.46 0 0 1 -0.31 0.3 0 0 -1 1.01 0.63 0 0 3 384.77 14.71 0 0 -3 531.78 20.49 0 0 -3 384.49 15.54 0 0 3 386.94 17.53 0 0 -3 484.2 18.37 0 0 3 431.64 11.62 0 0 3 533.06 30.43 0 0 3 431.86 15.58 0 0 -3 427.17 16.16 0 0 4 360.08 16.58 0 0 -4 323.38 16.65 0 0 -4 452.52 22.76 0 0 -4 413.45 19.74 0 0 4 378.44 16.79 0 0 4 415.99 34.17 0 0 4 394.43 12.93 0 0 -4 384 18.32 0 0 5 0.98 1.29 0 0 -5 -0.25 1.37 0 0 -5 0.7 2.19 0 0 5 -1.8 6.38 0 0 -5 -0.83 1.75 0 0 5 0.5 1.58 0 0 6 123.44 12.13 0 0 6 114.56 21.92 0 0 -6 138.3 14.51 0 0 6 111.41 11.52 0 0 6 137.15 9.64 0 0 -6 114.18 13.23 0 0 7 -0.97 1.66 0 0 -7 -2.12 3.02 0 0 7 -5.62 9.54 0 0 -7 0.46 1.91 0 0 7 -2.78 3 0 0 8 33.41 7.45 0 0 8 35.07 12.11 0 0 -8 40.57 10.69 0 0 8 46.26 6.66 0 0 -8 36.34 9.29 0 0 9 8.84 7.91 0 0 9 16.59 4.5 0 0 -9 9.03 4.53 0 0 9 11.41 5.1 0 0 -9 13.22 6.31 0 0 -10 -2.02 4.21 0 0 10 0.82 7.33 0 0 -10 3.46 4.76 0 0 10 -4.6 3.66 0 0 -10 1.61 5.89 0 0 10 -2.61 5.37 0 0 -10 1.83 4.06 0 0 11 56.48 11.19 0 0 11 33.09 13.76 0 0 -11 52.98 12.49 0 0 -11 37.85 8.66 0 0 -11 47.96 15.44 0 0 11 57.7 7.28 0 0 11 58.26 18.46 0 0 12 75.61 7.1 0 0 12 86.35 14.67 0 0 12 92.03 31.27 0 0 12 108.96 25.55 0 0 -12 90.26 15.03 0 0 -12 70.43 15.23 0 0 -12 74.08 21.49 0 0 -12 93.58 19.72 0 0 -12 86.91 19.1 0 0 13 16.34 7.41 0 0 13 10.26 6.5 0 0 -13 18.11 7.25 0 0 -13 8.98 5.11 0 0 13 18.68 3.17 0 0 -13 25.31 15.09 0 0 -13 7.46 5.29 0 0 -13 13.76 7.73 0 0 14 -0.73 8.87 0 0 -14 3.25 7.76 0 0 -14 5.68 5.66 0 0 -14 -4.5 9.26 0 0 -14 1.94 10.2 0 0 -14 3.5 9.26 0 0 14 -3.3 5.15 0 0 -15 13.89 11.11 0 0 15 17.58 7.69 0 0 15 16.1 11.97 0 0 -15 26.44 11.66 0 0 -15 23.73 11.91 0 0 -15 -0.87 13.72 0 0 -15 21.4 11.39 0 0 -15 19.9 9.77 0 0 -16 3.65 8.22 0 0 -16 -14.5 15.53 0 0 16 -9.15 10.79 0 0 16 5.89 10.21 0 0 -16 -3.77 9.57 0 0 -16 -1.73 9.88 0 0 16 -0.31 6.72 0 0 -16 13.06 9.56 0 0 -16 -10.35 11.8 0 0 -17 11.26 10.62 0 0 -17 -0.36 9.8 0 0 -17 9.53 10.73 0 0 17 -0.46 12.2 0 0 17 8.43 8.37 0 0 -17 -2.57 10.25 0 0 17 2.95 9.18 0 0 -17 5.1 11.76 0 0 -17 5.92 11.97 0 0 18 -1.55 14.32 0 0 -18 -8.31 16.13 0 0 -18 0.58 6.81 0 0 18 -17.47 18.98 0 0 -18 -6 10.39 0 0 18 9.36 11.13 0 0 -18 5.78 11.51 0 0 18 -10.36 20.41 0 0 -18 -15.78 13.14 0 0 18 17.93 15.1 0 0 -18 -1.37 8.67 0 0 18 -13.9 15.77 0 0 18 7.37 9.6 0 0 19 18.5 9.69 0 0 -19 15.08 19.91 0 0 -19 17.01 15.01 0 0 -19 10.27 20.07 0 0 19 34.25 17.93 0 0 -19 28.75 15.14 0 0 19 37.85 17.12 0 0 19 -2.8 33.99 0 0 -19 2.68 14.74 0 0 19 21.38 17.49 0 0 -19 12.03 9.48 0 0 19 3.06 11.68 0 0 -19 5.64 14.81 0 0 19 24.22 15.58 0 0 19 39.11 29.6 0 0 -19 8.97 14.42 0 0 19 10.53 8.87 0 0 19 21.36 19.77 0 0 20 -4.21 15.7 0 0 20 6.74 14.78 0 0 -20 -8.38 21.92 0 0 20 9 14.33 0 0 -20 9.61 19.81 0 0 -20 6.16 7.44 0 0 20 4.94 19.45 0 0 20 -4.48 29.39 0 0 20 -5.24 27.64 0 0 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40.67 -2 -2 -6 449.55 23.75 2 2 6 466.9 53.29 2 2 6 417.66 35.36 -2 -2 -6 431.94 44.65 2 2 7 21.68 15.52 2 2 7 17.4 10.15 -2 -2 -7 7 4.59 -2 -2 -7 21.82 9.52 2 2 7 10.38 10.33 -2 -2 -7 19.24 6.67 2 2 7 -0.69 7.45 2 2 7 14.15 10.75 -2 -2 -7 19.19 8.68 -2 -2 -7 10.03 9.21 2 2 8 971.7 67.47 -2 -2 -8 1028.22 55.67 2 2 8 1131.06 89.71 -2 -2 -8 1082.06 39.25 2 2 8 1053.04 61.01 -2 -2 -8 933.56 42.1 2 2 8 1096.57 61.59 -2 -2 -8 1046.25 76.64 2 2 9 920.63 69.38 -2 -2 -9 945.19 78.18 -2 -2 -9 918.16 60.16 -2 -2 -9 795.38 37.16 2 2 9 695.38 57.68 2 2 9 837.88 59.71 -2 -2 -9 795.5 40.18 2 2 9 859.01 57.87 2 2 9 1074.7 96.79 -2 -2 -10 26.12 12.92 2 2 10 13.86 8.49 2 2 10 10.98 7.28 -2 -2 -10 20.25 7.74 -2 -2 -10 5.42 9.16 2 2 10 20.29 10.64 2 2 10 17.52 9.81 -2 -2 -11 613.19 47.94 2 2 11 552.94 45.74 2 2 11 604.09 55.05 -2 -2 -11 632.26 36.1 -2 -2 -11 556.09 66.52 2 2 11 464.9 44.84 2 2 11 599.96 45.24 -2 -2 -12 121.47 22.64 2 2 12 112.18 20.81 2 2 12 136.84 27.75 -2 -2 -12 145.95 35.47 -2 -2 -12 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49.68 2 2 21 258.38 50.29 -2 -2 -22 180.54 27.65 -2 -2 -22 198.36 30.22 -2 -2 -22 256.62 44.22 2 2 22 214.77 37.27 2 2 22 284.05 35.45 -2 -2 -22 210.58 32.29 -2 -2 -23 48.29 20.49 2 2 23 51.62 26.98 -2 -2 -23 17.2 11.21 2 2 23 43.04 16.74 2 2 23 28.13 11.25 2 2 23 39.18 18.06 2 2 23 49.86 22.83 2 2 23 32.42 11.19 2 2 23 58.57 27.17 -2 -2 -23 44.83 16.86 2 2 24 18.62 14.18 -2 -2 -24 35.78 16.59 2 2 24 12.46 12.76 -2 -2 -24 -9.49 15.06 -2 -2 -24 11.39 14.64 2 2 24 19.05 10.44 2 2 24 39.35 16.08 -2 -2 -24 6.84 11 2 2 24 33.89 16.94 2 2 24 22.43 15.21 2 2 25 15.99 11.54 -2 -2 -25 29.95 14.2 2 2 25 11.29 9.17 -2 -2 -25 -13.35 16.11 -2 -2 -25 30.61 18.42 2 2 25 25.32 14.43 -2 -2 -25 19.09 13.35 2 2 25 20.21 19 2 2 25 13.26 7.58 2 2 26 -1.21 6.07 2 2 26 -14.7 16.32 2 2 26 -0.21 12.72 -2 -2 -26 5.69 10.02 2 2 26 -4.65 11.35 2 2 26 9.15 10.52 2 2 26 1.27 6.25 2 2 27 34.89 14.45 2 2 27 24.52 9.62 -2 -2 -27 40.18 13.98 2 2 27 42.79 14.52 2 2 27 27.98 11.63 -2 -2 -28 7.44 8.92 2 2 28 17.18 10.14 2 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109.84 35.24 12 -5 -1 121.76 39.62 12 -5 0 69.73 34.78 12 -5 0 32.9 19.6 12 -5 1 6.54 13.35 12 -5 1 -47.75 25.02 12 -5 2 18.8 14.9 12 -5 2 15.73 22.2 12 -5 3 -0.87 13.09 12 -5 3 -10.16 20.99 12 -5 4 14.37 18.77 12 -5 4 -1.47 16.77 -12 5 -5 -29.31 23.83 12 -5 5 -13.93 22.47 12 -5 5 -24.12 17.45 12 -5 5 -11.72 18.29 12 -5 6 -6.77 21.92 -12 5 -6 10.58 12.13 -12 5 -6 25.45 17.3 12 -5 6 -30.14 22.6 12 -5 7 -6.22 18.3 -12 5 -7 19.41 13.07 12 -5 7 0.09 11.12 -12 5 -8 0.31 8.05 12 -5 8 -10.14 17.22 -12 5 -9 10.48 10.23 12 -5 10 -12.97 12.25 -12 5 -11 20.68 9.16 12 -5 11 9.22 8.26 12 -5 12 3.77 5.93 -12 5 -12 8.96 7.92 12 -4 -9 14.41 12.29 12 -4 -9 8.84 15.22 12 -4 -8 16.08 17.4 12 -4 -8 -9.69 22.46 12 -4 -7 4.61 11.71 12 -4 -7 -5.43 19.64 12 -4 -6 -6.79 20.29 12 -4 -5 -34.3 26.62 12 -4 -4 -30.69 26.39 12 -4 -4 -24.3 16.49 12 -4 -3 -13.61 14.84 12 -4 -3 -4.73 20.82 12 -4 -2 45 30.41 12 -4 -2 5.86 19.71 12 -4 -1 -12.18 21.65 12 -4 -1 28.94 22.17 12 -4 0 -2.27 12.74 12 -4 0 8.4 14.86 12 -4 1 42.67 22.14 12 -4 1 41.43 23.25 12 -4 2 15.14 22.86 12 -4 2 3.62 17.82 12 -4 3 19.58 19.18 12 -4 3 3.21 16.03 -12 4 -4 -3.24 17.1 12 -4 4 -10.08 14.67 12 -4 4 -6.24 10.39 12 -4 4 -1.76 12.89 -12 4 -5 87.88 28.27 12 -4 5 108.73 27.87 12 -4 5 116.84 35.14 12 -4 5 101.63 31.92 12 -4 6 39.05 19.67 12 -4 6 45.84 23.79 12 -4 7 33.32 16.86 -12 4 -8 0.38 7.78 -12 4 -9 -23.9 15.51 12 -4 10 27.51 11.53 -12 4 -10 22.64 10.44 12 -4 10 24.47 12.28 -12 4 -11 -11.4 10.16 12 -4 11 -2.48 7.7 12 -3 -11 3.38 17.25 12 -3 -11 16.6 20.07 12 -3 -10 37.7 28.95 12 -3 -10 4.33 12.1 12 -3 -9 1.67 14.24 12 -3 -9 -13.58 24.15 12 -3 -8 43.53 29.12 12 -3 -7 37.03 28.3 12 -3 -6 19.87 23 12 -3 -5 5.94 14.14 12 -3 -5 10.28 21.16 12 -3 -4 44.88 26.6 12 -3 -4 44.04 27.23 12 -3 -3 19.41 16.93 12 -3 -3 -12.68 22.23 12 -3 -2 7.3 15.57 12 -3 -2 14.83 18.82 12 -3 -1 -33.35 24.42 12 -3 -1 26.41 21 12 -3 0 6.15 14.55 12 -3 0 6.5 14.07 12 -3 1 8.75 19.13 12 -3 1 25.99 20.73 12 -3 2 -2.36 14.4 12 -3 2 -18.2 20.17 12 -3 3 25.21 22.72 12 -3 3 -4.47 16.96 12 -3 4 34.95 24.18 -12 3 -4 -26.59 19.31 12 -3 5 3.98 10.4 12 -3 5 7.05 15.51 12 -3 5 2.81 12.21 12 -3 6 -13.96 11 12 -3 6 -21.76 16.77 12 -3 7 -9.28 14.68 -12 3 -8 4.66 8.39 -12 3 -9 -4.98 8.04 -12 3 -10 -12.83 9.6 12 -3 10 5.05 5.84 12 -2 -17 -39.98 25.75 12 -2 -16 -25.26 19.47 12 -2 -15 -15.65 21.62 12 -2 -14 -16.03 20.76 12 -2 -13 10.29 19.72 12 -2 -12 -32.48 27.56 12 -2 -12 -3.07 13.31 12 -2 -11 -5.42 18.14 12 -2 -9 17.65 21.33 12 -2 -8 -28.36 26.56 12 -2 -7 14.07 18.86 12 -2 -7 -41.2 29.79 12 -2 -6 -41.19 28.05 12 -2 -6 -3.27 20.32 12 -2 -5 -34.25 23.89 12 -2 -5 -6.81 20.67 12 -2 -4 -14.11 20.46 12 -2 -4 -3.42 13.35 12 -2 -3 -15.2 24.25 12 -2 -3 4.29 14.28 12 -2 -2 0.38 18.12 12 -2 -2 -10.58 17.4 12 -2 -1 35.21 21.79 12 -2 0 -13.75 20.72 12 -2 1 -9.92 18.78 12 -2 1 -24.68 21.46 12 -2 2 20.49 17.15 12 -2 3 -0.66 16.73 -12 2 -3 5 17.84 12 -2 4 -2.38 14.16 12 -2 4 18.77 11.21 12 -2 5 57.31 25.03 12 -2 5 34.17 14.92 -12 2 -8 68.09 16.09 -12 2 -9 -6.73 8.03 12 -1 -13 35.33 24.91 12 -1 -12 -6.93 23.72 12 -1 -11 2.25 16.24 12 -1 -10 10.26 16.96 -12 1 9 -1.61 12.21 12 -1 -9 5.22 17.03 -12 1 8 11.15 14 12 -1 -8 3.33 14.47 -12 1 7 -11.5 18.84 12 -1 -7 17.79 20.25 -12 1 6 2.45 12.25 12 -1 -6 32.62 17.49 -12 1 5 -10.5 13.11 12 -1 -5 11.39 14.67 12 -1 -4 85.2 31.56 12 -1 -3 91.11 33.27 12 -1 -2 73.85 30 12 -1 -1 25.42 21.31 12 -1 0 -5.03 15.12 12 -1 0 -41.93 21.97 12 -1 2 15.36 21.49 12 -1 3 2.5 7.51 12 -1 4 -1.88 8.67 -12 0 8 20.21 11.56 12 0 1 -21.02 11.64 -13 12 1 6.2 5.4 13 -11 -10 63.12 12.6 -13 11 10 23.66 10.47 13 -11 -9 3.84 6.65 -13 11 9 8.05 7.55 13 -11 -8 27.06 10.7 -13 11 8 29.54 11.89 13 -11 -7 8.49 9.49 13 -11 -7 -6.66 7.85 -13 11 6 -8.08 7.93 13 -11 -5 -5 11.97 -13 11 5 -15.5 10.28 13 -11 -4 27.44 11.04 13 -11 -4 7.31 10.74 13 -11 -3 -5.28 8.57 13 -11 0 24.17 12.19 13 -11 1 -3.98 10.14 13 -11 2 3.25 8.42 13 -11 3 12.69 9.51 13 -10 -13 -11.16 10.17 13 -10 -12 -3.8 7.2 13 -10 -11 -20.73 11.78 13 -10 -8 69.96 17.77 13 -10 -8 34.77 14 13 -10 -7 8.78 14.35 13 -10 -5 5.27 8.68 -13 10 4 4.7 5.98 13 -10 -4 -1.42 9.11 13 -10 -2 8.11 7.68 13 -10 -1 6.27 11.46 13 -10 0 -3.13 11.08 13 -10 1 47.24 16.47 13 -10 3 94.87 20.72 -13 10 -4 9.27 9.92 13 -10 4 13.7 10.06 -13 10 -5 -1.38 7.65 13 -10 5 2.63 6.45 -13 10 -6 1.11 6.41 13 -10 6 -1.2 6.28 13 -9 -9 23.61 11.92 13 -9 -8 -10.96 12.92 13 -9 -8 -22.76 18.09 13 -9 -7 -34.73 16.66 13 -9 -5 -50.67 20.44 13 -9 -4 13.73 10.01 13 -9 2 7.62 7.46 -13 9 -3 7.21 8.15 -13 9 -4 5.63 6.67 13 -9 5 3.02 9.74 -13 9 -5 32.04 13.93 13 -9 6 15.99 9.32 -13 9 -7 34.36 11.25 13 -8 -11 -29.25 25.52 -13 8 8 -19.84 15.5 13 -8 -8 -7.24 15.15 13 -8 -8 -1.29 18.99 -13 8 7 48.72 20.18 13 -8 -7 54.03 15.6 13 -8 -7 6.59 20.02 13 -8 -6 -19.43 20.04 13 -8 -6 -22.51 24.54 13 -8 -6 24.8 12.61 -13 8 6 8.4 9.97 -13 8 5 13.23 9.55 13 -8 -5 -1.42 17.15 13 -8 -4 -14.62 19.84 13 -8 -4 -16.02 11.84 -13 8 4 -11.51 16.16 13 -8 -3 -11.72 24.14 13 -8 -2 33.13 25.72 13 -8 -1 13.34 23.69 13 -8 1 8.15 19.8 13 -8 3 -6.73 11.23 13 -8 5 -23.62 12.66 13 -8 5 0.59 10.86 -13 8 -6 81.04 20.81 13 -8 6 101.77 25.39 -13 8 -7 30.06 13.34 -13 7 13 0.49 7.99 13 -7 -9 9.23 17.33 13 -7 -8 -22.22 21.65 13 -7 -7 -5.48 13.76 13 -7 -7 -6.44 17.78 13 -7 -6 1.55 13.5 13 -7 -6 -47.48 33.17 13 -7 -5 36.85 23.63 13 -7 -5 30.28 24 13 -7 -4 19.76 18.85 13 -7 -4 -44.66 31.4 13 -7 -4 -33.5 24.41 13 -7 -3 35.3 23.75 13 -7 -3 -49.5 30.15 13 -7 -2 23.15 21.49 -13 7 2 -2 11.39 13 -7 -1 -23.63 18.51 -13 7 1 -0.35 15.14 13 -7 0 -10.7 16.17 -13 7 0 1.9 10.35 13 -7 1 -5.89 21.56 13 -7 2 6.56 15.26 13 -7 3 20.32 19.88 13 -7 3 -9.63 12.12 13 -7 5 0.05 8.56 -13 7 -7 -3.47 11.19 13 -7 7 1.98 9.77 13 -6 -14 10.89 19.3 13 -6 -13 -15.43 15.08 13 -6 -12 1.1 13.04 13 -6 -9 -37.19 28.89 13 -6 -8 -42.52 35.24 -13 6 7 11.29 16.83 13 -6 -7 -49.14 28.47 -13 6 6 18.5 15.22 13 -6 -6 0.79 18.06 13 -6 -5 0.29 22.18 13 -6 -4 -22.14 23.27 13 -6 -3 12.23 16.5 13 -6 -2 -18.37 21.47 13 -6 -2 -37.01 27.48 -13 6 1 42.49 18.03 13 -6 -1 49.02 23.72 13 -6 -1 7.99 15.39 -13 6 0 61.44 22.89 13 -6 0 56.04 25.74 -13 6 0 71.54 23.2 13 -6 0 89.21 31.82 13 -6 1 26.58 21.46 -13 6 -1 10.01 13.47 13 -6 1 45.99 21.57 13 -6 2 44.92 25.9 13 -6 3 44.47 23.88 13 -6 3 37.02 15.24 13 -6 4 2.22 13.54 13 -6 8 5.66 7.63 13 -5 -16 -6.36 17.29 13 -5 -14 25.27 18.92 13 -5 -13 -1.15 12.23 13 -5 -9 -22.11 25.16 13 -5 -8 -14.26 22.79 13 -5 -8 45.59 26.56 13 -5 -7 -39.42 28.34 13 -5 -6 -69.79 33.79 13 -5 -5 -52.82 29.22 13 -5 -4 -36.63 22.54 13 -5 -3 13.25 20.61 13 -5 -2 77.58 32.18 13 -5 -2 130.29 36.53 -13 5 2 50.11 16.51 13 -5 -1 -27.86 23.08 -13 5 1 -3.2 11.82 13 -5 0 0.63 19.53 -13 5 0 32.6 13.55 13 -5 1 8 14.65 -13 5 -1 -0.69 11.23 -13 5 -1 -7.92 14.97 13 -5 1 -7.75 15.19 13 -5 2 46.85 23.38 -13 5 -2 -4.62 11.12 -13 5 -2 32.83 15.66 13 -5 2 40.7 20.04 13 -5 3 69.57 26.64 -13 5 -3 11.98 8.64 13 -5 4 113.86 31.74 -13 5 -4 88.02 17.29 13 -5 5 -11.97 13.3 -13 5 -5 -21.82 11.37 13 -4 -9 -48.19 27.18 13 -4 -8 -15.84 22.69 13 -4 -7 -12.11 14.92 13 -4 -6 -5.86 18.52 13 -4 -6 -15.56 19.07 13 -4 -5 11.92 21.53 13 -4 -5 11.52 14.4 13 -4 -4 -22.03 20.06 13 -4 -3 27.42 19.39 13 -4 -2 43.29 26.24 13 -4 -1 -9.54 15.99 13 -4 0 4.31 13 13 -4 1 16.45 16.17 13 -4 1 30.04 18.04 13 -4 2 19.92 16.06 -13 4 -2 0.03 8.35 -13 4 -2 -21.15 15.43 13 -4 2 16.1 14.08 -13 4 -3 5.34 9.36 13 -4 4 18.94 17.04 -13 4 -4 10.46 8.53 -13 4 -5 -31.54 13.52 -13 4 -6 -7.15 9.25 13 -3 -13 9.79 14.01 13 -3 -12 5.6 12.75 13 -3 -11 19.64 17.82 13 -3 -10 -0.08 14.25 13 -3 -9 12.19 17.85 13 -3 -8 39.18 18.61 13 -3 -7 52.85 21.23 13 -3 -6 -3.39 13.18 13 -3 -5 8.39 14.86 13 -3 -4 25.36 20.27 13 -3 -3 10.96 13.09 13 -3 -2 13.77 12.21 13 -3 -1 10.83 14.62 -13 3 0 -24.92 19.22 13 -3 1 6.76 13.19 13 -3 2 -8.16 10.99 -13 3 -3 -12.97 10.58 13 -2 0 -16.15 12.48 13 -2 1 -10.47 9.88 13 -1 -2 -3.63 6.57 14 -9 -3 -1.18 9.91 14 -9 -2 -9.25 9.12 14 -8 -1 -13.31 10.27 -14 8 -1 -8.34 9.23 -14 6 10 21.56 8.51 -14 6 9 2.4 8.25 -14 6 8 19.43 11.66 -14 6 7 2.4 8.42 -14 6 6 58.59 16.72 -14 6 5 -10.74 12.97 -14 6 4 1.75 9.48 -14 5 5 -2.64 11.27 -14 5 4 -0.63 7.7 -14 5 3 27.68 13.94 -14 4 5 -1.63 9.65 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 C10 O1 C13 117.8(4) . . ? C15 O2 C24 118.7(4) . . ? C2 C1 C25 120.5(3) . 2_545 ? C2 C1 B1 120.7(4) . . ? C2 C1 B2 119.5(4) . . ? C2 C1 B3 117.2(4) . . ? C2 C1 B8 119.5(4) . 2_545 ? B1 C1 C25 109.9(4) . 2_545 ? B1 C1 B2 62.3(3) . . ? B1 C1 B3 113.6(4) . . ? B1 C1 B8 62.9(3) . 2_545 ? B2 C1 C25 110.1(3) . 2_545 ? B2 C1 B3 62.8(3) . . ? B2 C1 B8 113.4(4) . 2_545 ? B3 C1 C25 60.3(3) . 2_545 ? B8 C1 C25 59.5(3) 2_545 2_545 ? B8 C1 B3 111.5(4) 2_545 . ? C3 C2 C1 119.6(4) . . ? C7 C2 C1 122.3(5) . . ? C7 C2 C3 117.9(4) . . ? C2 C3 H3 119.2 . . ? C4 C3 C2 121.6(5) . . ? C4 C3 H3 119.2 . . ? C3 C4 H4 119.6 . . ? C3 C4 C5 120.8(5) . . ? C5 C4 H4 119.6 . . ? C4 C5 C11 121.9(5) . . ? C6 C5 C4 118.4(4) . . ? C6 C5 C11 119.7(4) . . ? C5 C6 C7 119.4(4) . . ? C5 C6 C8 119.9(4) . . ? C8 C6 C7 120.7(5) . . ? C2 C7 C6 122.0(5) . . ? C2 C7 H7 119.0 . . ? C6 C7 H7 119.0 . . ? C6 C8 H8 119.6 . . ? C9 C8 C6 120.8(5) . . ? C9 C8 H8 119.6 . . ? C8 C9 H9 120.2 . . ? C8 C9 C10 119.7(5) . . ? C10 C9 H9 120.2 . . ? O1 C10 C9 121.4(4) . . ? O1 C10 C11 116.1(5) . . ? C11 C10 C9 122.5(4) . . ? C5 C11 C12 122.4(4) . . ? C10 C11 C5 117.2(5) . . ? C10 C11 C12 120.2(4) . . ? C11 C12 H12A 108.1 . . ? C11 C12 H12B 108.1 . . ? C11 C12 C14 116.7(4) . . ? H12A C12 H12B 107.3 . . ? C14 C12 H12A 108.1 . . ? C14 C12 H12B 108.1 . . ? O1 C13 H13A 109.5 . . ? O1 C13 H13B 109.5 . . ? O1 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C15 C14 C12 120.3(4) . . ? C15 C14 C19 118.1(5) . . ? C19 C14 C12 121.5(4) . . ? O2 C15 C14 116.6(5) . . ? O2 C15 C16 120.9(4) . . ? C14 C15 C16 122.4(4) . . ? C15 C16 H16 120.2 . . ? C17 C16 C15 119.6(5) . . ? C17 C16 H16 120.2 . . ? C16 C17 H17 119.7 . . ? C16 C17 C18 120.6(5) . . ? C18 C17 H17 119.7 . . ? C19 C18 C17 118.9(4) . . ? C19 C18 C23 120.5(4) . . ? C23 C18 C17 120.6(5) . . ? C18 C19 C14 120.4(4) . . ? C20 C19 C14 123.3(5) . . ? C20 C19 C18 116.3(4) . . ? C19 C20 H20 118.9 . . ? C21 C20 C19 122.2(5) . . ? C21 C20 H20 118.9 . . ? C20 C21 H21 119.3 . . ? C20 C21 C22 121.4(5) . . ? C22 C21 H21 119.3 . . ? C21 C22 C25 119.9(4) . . ? C23 C22 C21 118.3(4) . . ? C23 C22 C25 121.7(4) . . ? C18 C23 H23 119.4 . . ? C22 C23 C18 121.1(5) . . ? C22 C23 H23 119.4 . . ? O2 C24 H24A 109.5 . . ? O2 C24 H24B 109.5 . . ? O2 C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C1 C25 B3 59.7(3) 2_545 2_545 ? C22 C25 C1 120.7(3) . 2_545 ? C22 C25 B3 117.7(4) . 2_545 ? C22 C25 B4 120.1(4) . . ? C22 C25 B8 119.2(4) . . ? C22 C25 B9 119.9(4) . . ? B4 C25 C1 109.1(4) . 2_545 ? B4 C25 B3 62.1(3) . 2_545 ? B4 C25 B8 113.5(4) . . ? B4 C25 B9 63.4(3) . . ? B8 C25 C1 59.7(3) . 2_545 ? B8 C25 B3 111.1(4) . 2_545 ? B9 C25 C1 110.3(4) . 2_545 ? B9 C25 B3 114.3(4) . 2_545 ? B9 C25 B8 62.8(3) . . ? C1 B1 H1 124.0 . . ? C1 B1 B2 58.9(3) . . ? C1 B1 B6 105.6(4) . 2_545 ? C1 B1 B7 105.8(4) . 2_545 ? C1 B1 B8 58.6(3) . 2_545 ? B2 B1 H1 121.5 . . ? B2 B1 B7 108.5(4) . 2_545 ? B2 B1 B8 107.2(4) . 2_545 ? B6 B1 H1 122.2 2_545 . ? B6 B1 B2 60.3(3) 2_545 . ? B6 B1 B7 60.2(3) 2_545 2_545 ? B6 B1 B8 107.2(4) 2_545 2_545 ? B7 B1 H1 121.8 2_545 . ? B7 B1 B8 59.7(3) 2_545 2_545 ? B8 B1 H1 122.4 2_545 . ? C1 B2 B1 58.8(3) . . ? C1 B2 H2 124.1 . . ? C1 B2 B3 59.0(3) . . ? C1 B2 B5 105.7(4) . 2_545 ? C1 B2 B6 105.0(4) . 2_545 ? B1 B2 H2 121.7 . . ? B1 B2 B3 107.7(4) . . ? B1 B2 B5 108.1(4) . 2_545 ? B1 B2 B6 59.6(3) . 2_545 ? B3 B2 H2 121.7 . . ? B5 B2 H2 121.9 2_545 . ? B5 B2 B3 60.0(3) 2_545 . ? B6 B2 H2 122.5 2_545 . ? B6 B2 B3 107.7(4) 2_545 . ? B6 B2 B5 60.3(3) 2_545 2_545 ? C1 B3 C25 60.0(3) . 2_545 ? C1 B3 B2 58.2(3) . . ? C1 B3 H3A 123.2 . . ? C1 B3 B4 106.2(4) . 2_545 ? C1 B3 B5 105.1(4) . 2_545 ? C25 B3 B2 106.3(4) 2_545 . ? C25 B3 H3A 123.4 2_545 . ? C25 B3 B4 58.0(3) 2_545 2_545 ? C25 B3 B5 104.8(4) 2_545 2_545 ? B2 B3 H3A 122.1 . . ? B4 B3 B2 107.7(4) 2_545 . ? B4 B3 H3A 122.4 2_545 . ? B4 B3 B5 59.6(3) 2_545 2_545 ? B5 B3 B2 59.9(3) 2_545 . ? B5 B3 H3A 123.3 2_545 . ? C25 B4 B3 59.9(3) . 2_545 ? C25 B4 H4A 123.6 . . ? C25 B4 B5 107.1(4) . . ? C25 B4 B9 58.4(3) . . ? C25 B4 B10 105.7(4) . . ? B3 B4 H4A 121.0 2_545 . ? B3 B4 B9 108.4(4) 2_545 . ? B3 B4 B10 108.4(4) 2_545 . ? B5 B4 B3 60.7(3) . 2_545 ? B5 B4 H4A 121.2 . . ? B5 B4 B9 109.0(4) . . ? B5 B4 B10 60.1(3) . . ? B9 B4 H4A 121.4 . . ? B10 B4 H4A 122.2 . . ? B10 B4 B9 60.4(3) . . ? B2 B5 B3 60.1(3) 2_545 2_545 ? B2 B5 H5 121.8 2_545 . ? B3 B5 H5 122.0 2_545 . ? B4 B5 B2 107.9(4) . 2_545 ? B4 B5 B3 59.7(3) . 2_545 ? B4 B5 H5 121.8 . . ? B4 B5 B6 107.5(4) . . ? B4 B5 B10 60.1(3) . . ? B6 B5 B2 59.4(3) . 2_545 ? B6 B5 B3 107.1(4) . 2_545 ? B6 B5 H5 122.4 . . ? B10 B5 B2 107.7(4) . 2_545 ? B10 B5 B3 107.7(4) . 2_545 ? B10 B5 H5 121.8 . . ? B10 B5 B6 59.7(4) . . ? B1 B6 B2 60.1(3) 2_545 2_545 ? B1 B6 B5 108.6(4) 2_545 . ? B1 B6 H6 121.2 2_545 . ? B1 B6 B7 60.5(3) 2_545 . ? B1 B6 B10 109.0(4) 2_545 . ? B2 B6 B5 60.3(3) 2_545 . ? B2 B6 H6 121.4 2_545 . ? B2 B6 B7 108.7(4) 2_545 . ? B2 B6 B10 108.5(4) 2_545 . ? B5 B6 H6 121.6 . . ? B7 B6 B5 108.5(4) . . ? B7 B6 H6 121.2 . . ? B10 B6 B5 59.8(4) . . ? B10 B6 H6 121.3 . . ? B10 B6 B7 60.5(3) . . ? B1 B7 H7A 121.7 2_545 . ? B1 B7 B9 108.6(4) 2_545 . ? B1 B7 B10 107.4(5) 2_545 . ? B6 B7 B1 59.3(3) . 2_545 ? B6 B7 H7A 122.3 . . ? B6 B7 B9 108.0(5) . . ? B6 B7 B10 59.7(3) . . ? B8 B7 B1 60.3(3) . 2_545 ? B8 B7 B6 107.0(4) . . ? B8 B7 H7A 122.3 . . ? B8 B7 B9 59.8(3) . . ? B8 B7 B10 107.0(4) . . ? B9 B7 H7A 121.2 . . ? B10 B7 H7A 122.3 . . ? B10 B7 B9 60.1(3) . . ? C1 B8 B1 58.5(3) 2_545 2_545 ? C1 B8 B7 105.9(4) 2_545 . ? C1 B8 H8A 122.6 2_545 . ? C1 B8 B9 107.7(4) 2_545 . ? C25 B8 C1 60.8(3) . 2_545 ? C25 B8 B1 107.4(4) . 2_545 ? C25 B8 B7 106.1(4) . . ? C25 B8 H8A 122.6 . . ? C25 B8 B9 58.4(3) . . ? B1 B8 H8A 121.6 2_545 . ? B7 B8 B1 60.0(3) . 2_545 ? B7 B8 H8A 122.7 . . ? B7 B8 B9 60.7(3) . . ? B9 B8 B1 109.1(4) . 2_545 ? B9 B8 H8A 121.3 . . ? C25 B9 B4 58.2(3) . . ? C25 B9 B7 105.4(4) . . ? C25 B9 B8 58.7(3) . . ? C25 B9 H9A 124.2 . . ? C25 B9 B10 104.7(4) . . ? B4 B9 B7 107.0(4) . . ? B4 B9 H9A 122.7 . . ? B4 B9 B10 59.4(3) . . ? B7 B9 H9A 122.3 . . ? B8 B9 B4 106.0(4) . . ? B8 B9 B7 59.5(3) . . ? B8 B9 H9A 122.6 . . ? B8 B9 B10 106.6(4) . . ? B10 B9 B7 59.8(3) . . ? B10 B9 H9A 122.8 . . ? B4 B10 B7 107.8(4) . . ? B4 B10 B9 60.2(3) . . ? B4 B10 H10 122.0 . . ? B5 B10 B4 59.7(3) . . ? B5 B10 B7 108.3(4) . . ? B5 B10 B9 108.5(4) . . ? B5 B10 H10 121.4 . . ? B6 B10 B4 107.7(4) . . ? B6 B10 B5 60.4(4) . . ? B6 B10 B7 59.7(4) . . ? B6 B10 B9 108.1(4) . . ? B6 B10 H10 121.8 . . ? B7 B10 B9 60.1(3) . . ? B7 B10 H10 121.8 . . ? B9 B10 H10 121.4 . . ? C35 O3 C38 118.0(4) . . ? C40 O4 C49 117.0(4) . . ? C27 C26 C50 118.4(3) . 2_766 ? C27 C26 B11 122.4(4) . . ? C27 C26 B12 120.2(4) . . ? C27 C26 B13 115.8(4) . . ? C27 C26 B14 119.5(4) . 2_766 ? B11 C26 C50 110.3(4) . 2_766 ? B11 C26 B13 114.2(4) . . ? B11 C26 B14 62.9(3) . 2_766 ? B12 C26 C50 110.1(4) . 2_766 ? B12 C26 B11 63.3(3) . . ? B12 C26 B13 62.7(3) . . ? B12 C26 B14 114.0(4) . 2_766 ? B13 C26 C50 59.8(3) . 2_766 ? B14 C26 C50 59.6(3) 2_766 2_766 ? B14 C26 B13 111.2(4) 2_766 . ? C28 C27 C26 119.3(4) . . ? C32 C27 C26 121.4(5) . . ? C32 C27 C28 119.2(4) . . ? C27 C28 H28 119.3 . . ? C29 C28 C27 121.4(4) . . ? C29 C28 H28 119.3 . . ? C28 C29 H29 119.8 . . ? C28 C29 C30 120.5(5) . . ? C30 C29 H29 119.8 . . ? C29 C30 C36 122.1(5) . . ? C31 C30 C29 118.1(4) . . ? C31 C30 C36 119.8(4) . . ? C30 C31 C32 120.0(4) . . ? C30 C31 C33 119.3(4) . . ? C33 C31 C32 120.6(5) . . ? C27 C32 C31 120.7(5) . . ? C27 C32 H32 119.6 . . ? C31 C32 H32 119.6 . . ? C31 C33 H33 119.3 . . ? C34 C33 C31 121.3(5) . . ? C34 C33 H33 119.3 . . ? C33 C34 H34 120.7 . . ? C33 C34 C35 118.5(5) . . ? C35 C34 H34 120.7 . . ? O3 C35 C34 120.3(4) . . ? C36 C35 O3 115.7(5) . . ? C36 C35 C34 124.0(4) . . ? C30 C36 C37 121.1(4) . . ? C35 C36 C30 116.9(5) . . ? C35 C36 C37 121.7(4) . . ? C36 C37 H37A 107.9 . . ? C36 C37 H37B 107.9 . . ? C36 C37 C39 117.8(4) . . ? H37A C37 H37B 107.2 . . ? C39 C37 H37A 107.9 . . ? C39 C37 H37B 107.9 . . ? O3 C38 H38A 109.5 . . ? O3 C38 H38B 109.5 . . ? O3 C38 H38C 109.5 . . ? H38A C38 H38B 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C40 C39 C37 120.5(4) . . ? C40 C39 C44 117.3(4) . . ? C44 C39 C37 122.0(4) . . ? O4 C40 C39 116.4(4) . . ? O4 C40 C41 121.4(4) . . ? C41 C40 C39 122.2(4) . . ? C40 C41 H41 119.6 . . ? C42 C41 C40 120.8(5) . . ? C42 C41 H41 119.6 . . ? C41 C42 H42 120.1 . . ? C41 C42 C43 119.9(5) . . ? C43 C42 H42 120.1 . . ? C44 C43 C42 119.0(4) . . ? C44 C43 C48 120.5(4) . . ? C48 C43 C42 120.5(4) . . ? C43 C44 C39 120.8(4) . . ? C43 C44 C45 116.9(4) . . ? C45 C44 C39 122.3(4) . . ? C44 C45 H45 119.6 . . ? C46 C45 C44 120.8(5) . . ? C46 C45 H45 119.6 . . ? C45 C46 H46 119.1 . . ? C45 C46 C47 121.8(5) . . ? C47 C46 H46 119.1 . . ? C46 C47 C50 119.6(4) . . ? C48 C47 C46 118.9(4) . . ? C48 C47 C50 121.4(4) . . ? C43 C48 H48 119.4 . . ? C47 C48 C43 121.2(5) . . ? C47 C48 H48 119.4 . . ? O4 C49 H49A 109.5 . . ? O4 C49 H49B 109.5 . . ? O4 C49 H49C 109.5 . . ? H49A C49 H49B 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C47 C50 C26 120.0(4) . 2_766 ? C47 C50 B13 116.7(4) . 2_766 ? C47 C50 B14 120.0(4) . . ? C47 C50 B18 120.1(4) . . ? C47 C50 B19 121.7(4) . . ? B13 C50 C26 59.6(3) 2_766 2_766 ? B14 C50 C26 59.2(3) . 2_766 ? B14 C50 B13 110.7(4) . 2_766 ? B18 C50 C26 109.3(4) . 2_766 ? B18 C50 B13 62.5(3) . 2_766 ? B18 C50 B14 113.3(4) . . ? B19 C50 C26 109.5(4) . 2_766 ? B19 C50 B13 113.8(4) . 2_766 ? B19 C50 B14 62.6(3) . . ? B19 C50 B18 63.1(3) . . ? C26 B11 H11 124.2 . . ? C26 B11 B12 58.2(3) . . ? C26 B11 B14 58.6(3) . 2_766 ? C26 B11 B15 105.5(4) . 2_766 ? C26 B11 B16 105.3(4) . 2_766 ? B12 B11 H11 122.1 . . ? B12 B11 B16 60.3(3) . 2_766 ? B14 B11 H11 122.4 2_766 . ? B14 B11 B12 106.5(4) 2_766 . ? B14 B11 B15 59.8(3) 2_766 2_766 ? B14 B11 B16 107.1(4) 2_766 2_766 ? B15 B11 H11 122.1 2_766 . ? B15 B11 B12 107.8(5) 2_766 . ? B15 B11 B16 59.8(3) 2_766 2_766 ? B16 B11 H11 122.2 2_766 . ? C26 B12 B11 58.6(3) . . ? C26 B12 H12 123.9 . . ? C26 B12 B13 59.5(3) . . ? C26 B12 B16 105.3(4) . 2_766 ? C26 B12 B17 105.8(4) . 2_766 ? B11 B12 H12 121.9 . . ? B11 B12 B16 60.0(3) . 2_766 ? B13 B12 B11 107.8(4) . . ? B13 B12 H12 121.5 . . ? B13 B12 B16 107.7(5) . 2_766 ? B13 B12 B17 59.9(3) . 2_766 ? B16 B12 H12 122.4 2_766 . ? B17 B12 B11 107.7(5) 2_766 . ? B17 B12 H12 122.3 2_766 . ? B17 B12 B16 59.7(3) 2_766 2_766 ? C26 B13 C50 60.5(3) . 2_766 ? C26 B13 B12 57.8(3) . . ? C26 B13 H13 123.4 . . ? C26 B13 B17 104.6(4) . 2_766 ? C26 B13 B18 106.5(4) . 2_766 ? C50 B13 B12 106.8(4) 2_766 . ? C50 B13 H13 123.1 2_766 . ? C50 B13 B17 104.9(4) 2_766 2_766 ? C50 B13 B18 58.1(3) 2_766 2_766 ? B12 B13 H13 121.8 . . ? B12 B13 B18 108.3(4) . 2_766 ? B17 B13 B12 60.1(3) 2_766 . ? B17 B13 H13 123.5 2_766 . ? B17 B13 B18 59.8(3) 2_766 2_766 ? B18 B13 H13 122.0 2_766 . ? C26 B14 C50 61.2(3) 2_766 . ? C26 B14 B11 58.4(3) 2_766 2_766 ? C26 B14 H14 122.6 2_766 . ? C26 B14 B15 105.6(4) 2_766 . ? C26 B14 B19 107.6(4) 2_766 . ? C50 B14 B11 108.0(4) . 2_766 ? C50 B14 H14 122.4 . . ? C50 B14 B15 105.9(4) . . ? C50 B14 B19 58.3(3) . . ? B11 B14 H14 121.3 2_766 . ? B15 B14 B11 60.2(3) . 2_766 ? B15 B14 H14 123.0 . . ? B19 B14 B11 109.3(4) . 2_766 ? B19 B14 H14 121.4 . . ? B19 B14 B15 60.4(3) . . ? B11 B15 H15 121.3 2_766 . ? B11 B15 B19 108.5(4) 2_766 . ? B14 B15 B11 60.0(3) . 2_766 ? B14 B15 H15 122.3 . . ? B14 B15 B16 107.6(4) . . ? B14 B15 B19 59.6(3) . . ? B16 B15 B11 60.2(3) . 2_766 ? B16 B15 H15 121.7 . . ? B16 B15 B19 108.5(5) . . ? B19 B15 H15 121.3 . . ? B20 B15 B11 108.2(5) . 2_766 ? B20 B15 B14 107.4(4) . . ? B20 B15 H15 121.8 . . ? B20 B15 B16 59.9(4) . . ? B20 B15 B19 60.4(3) . . ? B11 B16 B12 59.7(3) 2_766 2_766 ? B11 B16 H16A 121.8 2_766 . ? B12 B16 H16A 122.0 2_766 . ? B15 B16 B11 59.9(3) . 2_766 ? B15 B16 B12 107.4(4) . 2_766 ? B15 B16 H16A 122.2 . . ? B15 B16 B17 107.3(4) . . ? B17 B16 B11 107.5(4) . 2_766 ? B17 B16 B12 59.8(3) . 2_766 ? B17 B16 H16A 122.1 . . ? B20 B16 B11 107.9(4) . 2_766 ? B20 B16 B12 107.8(4) . 2_766 ? B20 B16 B15 59.8(3) . . ? B20 B16 H16A 121.7 . . ? B20 B16 B17 59.9(4) . . ? B12 B17 H17A 121.4 2_766 . ? B13 B17 B12 60.0(3) 2_766 2_766 ? B13 B17 B16 108.3(4) 2_766 . ? B13 B17 H17A 121.7 2_766 . ? B16 B17 B12 60.5(3) . 2_766 ? B16 B17 H17A 121.4 . . ? B18 B17 B12 108.6(4) . 2_766 ? B18 B17 B13 60.2(3) . 2_766 ? B18 B17 B16 108.6(4) . . ? B18 B17 H17A 121.2 . . ? B18 B17 B20 60.4(3) . . ? B20 B17 B12 108.3(4) . 2_766 ? B20 B17 B13 108.1(4) . 2_766 ? B20 B17 B16 59.8(4) . . ? B20 B17 H17A 121.7 . . ? C50 B18 B13 59.4(3) . 2_766 ? C50 B18 B17 106.2(4) . . ? C50 B18 H18 123.9 . . ? C50 B18 B19 58.2(3) . . ? C50 B18 B20 105.4(4) . . ? B13 B18 H18 121.7 2_766 . ? B13 B18 B20 107.6(5) 2_766 . ? B17 B18 B13 60.1(3) . 2_766 ? B17 B18 H18 121.9 . . ? B17 B18 B19 108.1(5) . . ? B17 B18 B20 59.8(4) . . ? B19 B18 B13 107.4(4) . 2_766 ? B19 B18 H18 121.9 . . ? B19 B18 B20 60.3(3) . . ? B20 B18 H18 122.3 . . ? C50 B19 B14 59.2(3) . . ? C50 B19 B15 106.2(4) . . ? C50 B19 B18 58.7(3) . . ? C50 B19 H19 123.6 . . ? C50 B19 B20 105.6(4) . . ? B14 B19 B15 60.0(3) . . ? B14 B19 B18 107.1(4) . . ? B14 B19 H19 122.1 . . ? B14 B19 B20 106.9(4) . . ? B15 B19 H19 122.1 . . ? B15 B19 B20 59.4(3) . . ? B18 B19 B15 107.6(5) . . ? B18 B19 H19 122.0 . . ? B18 B19 B20 60.0(3) . . ? B20 B19 H19 122.7 . . ? B15 B20 B16 60.4(4) . . ? B15 B20 B17 108.0(4) . . ? B15 B20 B18 108.0(4) . . ? B15 B20 B19 60.2(3) . . ? B15 B20 H20A 121.6 . . ? B16 B20 B17 60.3(4) . . ? B16 B20 B18 108.5(4) . . ? B16 B20 B19 108.7(4) . . ? B16 B20 H20A 121.1 . . ? B17 B20 B18 59.8(3) . . ? B17 B20 B19 107.6(4) . . ? B17 B20 H20A 122.0 . . ? B18 B20 B19 59.7(3) . . ? B18 B20 H20A 121.8 . . ? B19 B20 H20A 121.7 . . ? 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 O1 C10 1.382(5) . ? O1 C13 1.425(5) . ? O2 C15 1.373(5) . ? O2 C24 1.428(6) . ? C1 C2 1.514(6) . ? C1 C25 1.728(7) 2_545 ? C1 B1 1.706(7) . ? C1 B2 1.707(7) . ? C1 B3 1.722(7) . ? C1 B8 1.709(8) 2_545 ? C2 C3 1.407(7) . ? C2 C7 1.371(6) . ? C3 H3 0.9300 . ? C3 C4 1.378(6) . ? C4 H4 0.9300 . ? C4 C5 1.410(6) . ? C5 C6 1.404(7) . ? C5 C11 1.438(6) . ? C6 C7 1.420(6) . ? C6 C8 1.409(6) . ? C7 H7 0.9300 . ? C8 H8 0.9300 . ? C8 C9 1.356(6) . ? C9 H9 0.9300 . ? C9 C10 1.400(7) . ? C10 C11 1.391(6) . ? C11 C12 1.513(7) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C12 C14 1.532(7) . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C14 C15 1.380(6) . ? C14 C19 1.420(6) . ? C15 C16 1.410(7) . ? C16 H16 0.9300 . ? C16 C17 1.367(6) . ? C17 H17 0.9300 . ? C17 C18 1.424(6) . ? C18 C19 1.420(7) . ? C18 C23 1.421(6) . ? C19 C20 1.415(6) . ? C20 H20 0.9300 . ? C20 C21 1.362(6) . ? C21 H21 0.9300 . ? C21 C22 1.410(7) . ? C22 C23 1.370(6) . ? C22 C25 1.508(6) . ? C23 H23 0.9300 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 B3 1.732(8) 2_545 ? C25 B4 1.698(6) . ? C25 B8 1.706(8) . ? C25 B9 1.701(7) . ? B1 H1 1.1000 . ? B1 B2 1.766(9) . ? B1 B6 1.757(7) 2_545 ? B1 B7 1.777(8) 2_545 ? B1 B8 1.782(8) 2_545 ? B2 H2 1.1000 . ? B2 B3 1.787(8) . ? B2 B5 1.784(8) 2_545 ? B2 B6 1.768(8) 2_545 ? B3 H3A 1.1000 . ? B3 B4 1.769(8) 2_545 ? B3 B5 1.785(7) 2_545 ? B4 H4A 1.1000 . ? B4 B5 1.766(8) . ? B4 B9 1.787(9) . ? B4 B10 1.773(9) . ? B5 H5 1.1000 . ? B5 B6 1.784(9) . ? B5 B10 1.773(9) . ? B6 H6 1.1000 . ? B6 B7 1.772(9) . ? B6 B10 1.771(9) . ? B7 H7A 1.1000 . ? B7 B8 1.772(7) . ? B7 B9 1.792(9) . ? B7 B10 1.786(8) . ? B8 H8A 1.1000 . ? B8 B9 1.777(7) . ? B9 H9A 1.1000 . ? B9 B10 1.791(8) . ? B10 H10 1.1000 . ? O3 C35 1.396(5) . ? O3 C38 1.428(5) . ? O4 C40 1.385(5) . ? O4 C49 1.437(6) . ? C26 C27 1.537(6) . ? C26 C50 1.741(7) 2_766 ? C26 B11 1.703(7) . ? C26 B12 1.696(7) . ? C26 B13 1.726(7) . ? C26 B14 1.707(8) 2_766 ? C27 C28 1.397(7) . ? C27 C32 1.362(6) . ? C28 H28 0.9300 . ? C28 C29 1.374(6) . ? C29 H29 0.9300 . ? C29 C30 1.411(6) . ? C30 C31 1.404(7) . ? C30 C36 1.454(6) . ? C31 C32 1.418(6) . ? C31 C33 1.413(6) . ? C32 H32 0.9300 . ? C33 H33 0.9300 . ? C33 C34 1.368(6) . ? C34 H34 0.9300 . ? C34 C35 1.398(7) . ? C35 C36 1.369(6) . ? C36 C37 1.516(7) . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C37 C39 1.523(6) . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C39 C40 1.393(6) . ? C39 C44 1.422(6) . ? C40 C41 1.390(7) . ? C41 H41 0.9300 . ? C41 C42 1.361(6) . ? C42 H42 0.9300 . ? C42 C43 1.424(6) . ? C43 C44 1.412(6) . ? C43 C48 1.419(6) . ? C44 C45 1.421(6) . ? C45 H45 0.9300 . ? C45 C46 1.379(6) . ? C46 H46 0.9300 . ? C46 C47 1.395(7) . ? C47 C48 1.359(6) . ? C47 C50 1.510(6) . ? C48 H48 0.9300 . ? C49 H49A 0.9600 . ? C49 H49B 0.9600 . ? C49 H49C 0.9600 . ? C50 B13 1.729(8) 2_766 ? C50 B14 1.712(7) . ? C50 B18 1.704(7) . ? C50 B19 1.696(7) . ? B11 H11 1.1000 . ? B11 B12 1.783(9) . ? B11 B14 1.780(8) 2_766 ? B11 B15 1.783(9) 2_766 ? B11 B16 1.788(8) 2_766 ? B12 H12 1.1000 . ? B12 B13 1.781(9) . ? B12 B16 1.795(8) 2_766 ? B12 B17 1.782(9) 2_766 ? B13 H13 1.1000 . ? B13 B17 1.780(8) 2_766 ? B13 B18 1.781(9) 2_766 ? B14 H14 1.1000 . ? B14 B15 1.776(7) . ? B14 B19 1.770(8) . ? B15 H15 1.1000 . ? B15 B16 1.781(9) . ? B15 B19 1.785(9) . ? B15 B20 1.771(9) . ? B16 H16A 1.1000 . ? B16 B17 1.781(9) . ? B16 B20 1.772(9) . ? B17 H17A 1.1000 . ? B17 B18 1.774(9) . ? B17 B20 1.775(9) . ? B18 H18 1.1000 . ? B18 B19 1.779(9) . ? B18 B20 1.785(8) . ? B19 H19 1.1000 . ? B19 B20 1.789(7) . ? B20 H20A 1.1000 . ? 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 O1 C10 C11 C5 -176.5(4) . . . . ? O1 C10 C11 C12 -1.1(6) . . . . ? O2 C15 C16 C17 -179.9(4) . . . . ? C1 C2 C3 C4 173.3(4) . . . . ? C1 C2 C7 C6 -174.3(4) . . . . ? C1 C25 B4 B3 -38.0(4) 2_545 . . 2_545 ? C1 C25 B4 B5 1.6(5) 2_545 . . . ? C1 C25 B4 B9 103.7(4) 2_545 . . . ? C1 C25 B4 B10 64.5(5) 2_545 . . . ? C1 C25 B8 B1 -36.6(3) 2_545 . . 2_545 ? C1 C25 B8 B7 -99.6(4) 2_545 . . . ? C1 C25 B8 B9 -138.7(4) 2_545 . . . ? C1 C25 B9 B4 -101.8(4) 2_545 . . . ? C1 C25 B9 B7 -1.1(5) 2_545 . . . ? C1 C25 B9 B8 37.4(4) 2_545 . . . ? C1 C25 B9 B10 -63.3(5) 2_545 . . . ? C1 B1 B2 B3 34.4(3) . . . . ? C1 B1 B2 B5 97.7(4) . . . 2_545 ? C1 B1 B2 B6 134.9(4) . . . 2_545 ? C1 B2 B3 C25 37.5(3) . . . 2_545 ? C1 B2 B3 B4 98.4(4) . . . 2_545 ? C1 B2 B3 B5 135.4(4) . . . 2_545 ? C1 B8 B9 C25 -37.2(3) 2_545 . . . ? C1 B8 B9 B4 -1.9(5) 2_545 . . . ? C1 B8 B9 B7 98.7(4) 2_545 . . . ? C1 B8 B9 B10 60.3(5) 2_545 . . . ? C2 C1 B1 B2 109.6(5) . . . . ? C2 C1 B1 B6 149.3(4) . . . 2_545 ? C2 C1 B1 B7 -148.0(4) . . . 2_545 ? C2 C1 B1 B8 -109.8(5) . . . 2_545 ? C2 C1 B2 B1 -111.5(5) . . . . ? C2 C1 B2 B3 107.4(5) . . . . ? C2 C1 B2 B5 146.6(4) . . . 2_545 ? C2 C1 B2 B6 -150.7(4) . . . 2_545 ? C2 C1 B3 C25 111.3(4) . . . 2_545 ? C2 C1 B3 B2 -111.1(5) . . . . ? C2 C1 B3 B4 147.8(4) . . . 2_545 ? C2 C1 B3 B5 -150.0(4) . . . 2_545 ? C2 C3 C4 C5 1.8(7) . . . . ? C3 C2 C7 C6 1.5(7) . . . . ? C3 C4 C5 C6 0.1(7) . . . . ? C3 C4 C5 C11 -178.0(4) . . . . ? C4 C5 C6 C7 -1.2(6) . . . . ? C4 C5 C6 C8 -179.6(4) . . . . ? C4 C5 C11 C10 176.3(4) . . . . ? C4 C5 C11 C12 1.0(7) . . . . ? C5 C6 C7 C2 0.3(7) . . . . ? C5 C6 C8 C9 2.6(7) . . . . ? C5 C11 C12 C14 -67.6(5) . . . . ? C6 C5 C11 C10 -1.8(6) . . . . ? C6 C5 C11 C12 -177.1(4) . . . . ? C6 C8 C9 C10 -0.4(7) . . . . ? C7 C2 C3 C4 -2.6(7) . . . . ? C7 C6 C8 C9 -175.9(4) . . . . ? C8 C6 C7 C2 178.8(5) . . . . ? C8 C9 C10 O1 177.6(4) . . . . ? C8 C9 C10 C11 -3.1(7) . . . . ? C9 C10 C11 C5 4.1(6) . . . . ? C9 C10 C11 C12 179.6(4) . . . . ? C10 C11 C12 C14 117.1(4) . . . . ? C11 C5 C6 C7 177.0(4) . . . . ? C11 C5 C6 C8 -1.5(6) . . . . ? C11 C12 C14 C15 118.2(5) . . . . ? C11 C12 C14 C19 -64.5(5) . . . . ? C12 C14 C15 O2 -1.7(6) . . . . ? C12 C14 C15 C16 178.5(4) . . . . ? C12 C14 C19 C18 -178.9(4) . . . . ? C12 C14 C19 C20 -0.6(7) . . . . ? C13 O1 C10 C9 13.6(6) . . . . ? C13 O1 C10 C11 -165.8(4) . . . . ? C14 C15 C16 C17 -0.1(7) . . . . ? C14 C19 C20 C21 178.5(4) . . . . ? C15 C14 C19 C18 -1.5(7) . . . . ? C15 C14 C19 C20 176.8(4) . . . . ? C15 C16 C17 C18 -0.4(7) . . . . ? C16 C17 C18 C19 0.0(7) . . . . ? C16 C17 C18 C23 179.7(4) . . . . ? C17 C18 C19 C14 1.0(7) . . . . ? C17 C18 C19 C20 -177.4(4) . . . . ? C17 C18 C23 C22 179.7(4) . . . . ? C18 C19 C20 C21 -3.1(7) . . . . ? C19 C14 C15 O2 -179.1(4) . . . . ? C19 C14 C15 C16 1.1(7) . . . . ? C19 C18 C23 C22 -0.6(7) . . . . ? C19 C20 C21 C22 1.1(7) . . . . ? C20 C21 C22 C23 1.3(7) . . . . ? C20 C21 C22 C25 177.2(4) . . . . ? C21 C22 C23 C18 -1.6(7) . . . . ? C21 C22 C25 C1 106.7(5) . . . 2_545 ? C21 C22 C25 B3 37.2(6) . . . 2_545 ? C21 C22 C25 B4 -34.9(7) . . . . ? C21 C22 C25 B8 176.7(4) . . . . ? C21 C22 C25 B9 -109.6(5) . . . . ? C22 C25 B4 B3 107.5(5) . . . 2_545 ? C22 C25 B4 B5 147.1(5) . . . . ? C22 C25 B4 B9 -110.7(5) . . . . ? C22 C25 B4 B10 -150.0(5) . . . . ? C22 C25 B8 C1 -110.5(4) . . . 2_545 ? C22 C25 B8 B1 -147.1(4) . . . 2_545 ? C22 C25 B8 B7 150.0(4) . . . . ? C22 C25 B8 B9 110.8(5) . . . . ? C22 C25 B9 B4 111.1(5) . . . . ? C22 C25 B9 B7 -148.3(4) . . . . ? C22 C25 B9 B8 -109.7(5) . . . . ? C22 C25 B9 B10 149.6(4) . . . . ? C23 C18 C19 C14 -178.7(4) . . . . ? C23 C18 C19 C20 2.8(6) . . . . ? C23 C22 C25 C1 -77.6(6) . . . 2_545 ? C23 C22 C25 B3 -147.1(4) . . . 2_545 ? C23 C22 C25 B4 140.8(5) . . . . ? C23 C22 C25 B8 -7.6(6) . . . . ? C23 C22 C25 B9 66.1(6) . . . . ? C24 O2 C15 C14 -169.8(4) . . . . ? C24 O2 C15 C16 10.0(7) . . . . ? C25 C1 C2 C3 110.8(5) 2_545 . . . ? C25 C1 C2 C7 -73.5(6) 2_545 . . . ? C25 C1 B1 B2 -102.9(4) 2_545 . . . ? C25 C1 B1 B6 -63.3(5) 2_545 . . 2_545 ? C25 C1 B1 B7 -0.5(5) 2_545 . . 2_545 ? C25 C1 B1 B8 37.7(3) 2_545 . . 2_545 ? C25 C1 B2 B1 102.5(4) 2_545 . . . ? C25 C1 B2 B3 -38.6(4) 2_545 . . . ? C25 C1 B2 B5 0.6(5) 2_545 . . 2_545 ? C25 C1 B2 B6 63.3(5) 2_545 . . 2_545 ? C25 C1 B3 B2 137.6(4) 2_545 . . . ? C25 C1 B3 B4 36.5(3) 2_545 . . 2_545 ? C25 C1 B3 B5 98.6(4) 2_545 . . 2_545 ? C25 C22 C23 C18 -177.3(4) . . . . ? C25 B4 B5 B2 -1.9(6) . . . 2_545 ? C25 B4 B5 B3 -39.2(4) . . . 2_545 ? C25 B4 B5 B6 60.8(5) . . . . ? C25 B4 B5 B10 98.6(4) . . . . ? C25 B4 B9 B7 -97.9(4) . . . . ? C25 B4 B9 B8 -35.5(3) . . . . ? C25 B4 B9 B10 -135.6(4) . . . . ? C25 B4 B10 B5 -101.0(4) . . . . ? C25 B4 B10 B6 -62.9(5) . . . . ? C25 B4 B10 B7 0.2(6) . . . . ? C25 B4 B10 B9 38.2(4) . . . . ? C25 B8 B9 B4 35.3(3) . . . . ? C25 B8 B9 B7 135.9(4) . . . . ? C25 B8 B9 B10 97.5(4) . . . . ? C25 B9 B10 B4 -37.9(4) . . . . ? C25 B9 B10 B5 -1.5(5) . . . . ? C25 B9 B10 B6 62.5(5) . . . . ? C25 B9 B10 B7 99.5(4) . . . . ? B1 C1 C2 C3 -105.1(5) . . . . ? B1 C1 C2 C7 70.6(6) . . . . ? B1 C1 B2 B3 -141.1(4) . . . . ? B1 C1 B2 B5 -102.0(4) . . . 2_545 ? B1 C1 B2 B6 -39.2(4) . . . 2_545 ? B1 C1 B3 C25 -100.3(4) . . . 2_545 ? B1 C1 B3 B2 37.4(4) . . . . ? B1 C1 B3 B4 -63.7(5) . . . 2_545 ? B1 C1 B3 B5 -1.6(5) . . . 2_545 ? B1 B2 B3 C1 -34.3(3) . . . . ? B1 B2 B3 C25 3.1(5) . . . 2_545 ? B1 B2 B3 B4 64.1(4) . . . 2_545 ? B1 B2 B3 B5 101.1(4) . . . 2_545 ? B1 B6 B7 B8 38.4(4) 2_545 . . . ? B1 B6 B7 B9 101.4(4) 2_545 . . . ? B1 B6 B7 B10 138.5(4) 2_545 . . . ? B1 B6 B10 B4 63.1(6) 2_545 . . . ? B1 B6 B10 B5 100.9(4) 2_545 . . . ? B1 B6 B10 B7 -37.6(4) 2_545 . . . ? B1 B6 B10 B9 -0.5(6) 2_545 . . . ? B1 B7 B8 C1 37.7(4) 2_545 . . 2_545 ? B1 B7 B8 C25 101.2(4) 2_545 . . . ? B1 B7 B8 B9 139.3(5) 2_545 . . . ? B1 B7 B9 C25 1.4(5) 2_545 . . . ? B1 B7 B9 B4 62.3(4) 2_545 . . . ? B1 B7 B9 B8 -36.7(4) 2_545 . . . ? B1 B7 B9 B10 99.8(5) 2_545 . . . ? B1 B7 B10 B4 -63.8(5) 2_545 . . . ? B1 B7 B10 B5 -0.7(5) 2_545 . . . ? B1 B7 B10 B6 36.7(4) 2_545 . . . ? B1 B7 B10 B9 -101.9(4) 2_545 . . . ? B1 B8 B9 C25 -99.1(4) 2_545 . . . ? B1 B8 B9 B4 -63.8(5) 2_545 . . . ? B1 B8 B9 B7 36.7(4) 2_545 . . . ? B1 B8 B9 B10 -1.7(6) 2_545 . . . ? B2 C1 C2 C3 -31.7(6) . . . . ? B2 C1 C2 C7 144.0(5) . . . . ? B2 C1 B1 B6 39.7(4) . . . 2_545 ? B2 C1 B1 B7 102.4(4) . . . 2_545 ? B2 C1 B1 B8 140.6(4) . . . 2_545 ? B2 C1 B3 C25 -137.6(4) . . . 2_545 ? B2 C1 B3 B4 -101.1(4) . . . 2_545 ? B2 C1 B3 B5 -39.0(4) . . . 2_545 ? B2 B5 B6 B1 37.2(4) 2_545 . . 2_545 ? B2 B5 B6 B7 101.4(4) 2_545 . . . ? B2 B5 B6 B10 138.9(4) 2_545 . . . ? B2 B5 B10 B4 100.9(4) 2_545 . . . ? B2 B5 B10 B6 -36.5(4) 2_545 . . . ? B2 B5 B10 B7 0.6(5) 2_545 . . . ? B2 B5 B10 B9 64.3(5) 2_545 . . . ? B2 B6 B7 B1 -37.3(4) 2_545 . . 2_545 ? B2 B6 B7 B8 1.0(6) 2_545 . . . ? B2 B6 B7 B9 64.0(5) 2_545 . . . ? B2 B6 B7 B10 101.1(5) 2_545 . . . ? B2 B6 B10 B4 -0.8(6) 2_545 . . . ? B2 B6 B10 B5 37.1(4) 2_545 . . . ? B2 B6 B10 B7 -101.5(4) 2_545 . . . ? B2 B6 B10 B9 -64.4(5) 2_545 . . . ? B3 C1 C2 C3 40.9(6) . . . . ? B3 C1 C2 C7 -143.3(5) . . . . ? B3 C1 B1 B2 -37.6(4) . . . . ? B3 C1 B1 B6 2.1(6) . . . 2_545 ? B3 C1 B1 B7 64.9(5) . . . 2_545 ? B3 C1 B1 B8 103.0(4) . . . 2_545 ? B3 C1 B2 B1 141.1(4) . . . . ? B3 C1 B2 B5 39.1(4) . . . 2_545 ? B3 C1 B2 B6 101.9(4) . . . 2_545 ? B3 C25 B4 B5 39.6(4) 2_545 . . . ? B3 C25 B4 B9 141.7(4) 2_545 . . . ? B3 C25 B4 B10 102.5(5) 2_545 . . . ? B3 C25 B8 C1 31.5(3) 2_545 . . 2_545 ? B3 C25 B8 B1 -5.1(5) 2_545 . . 2_545 ? B3 C25 B8 B7 -68.1(5) 2_545 . . . ? B3 C25 B8 B9 -107.3(4) 2_545 . . . ? B3 C25 B9 B4 -36.9(4) 2_545 . . . ? B3 C25 B9 B7 63.8(5) 2_545 . . . ? B3 C25 B9 B8 102.3(4) 2_545 . . . ? B3 C25 B9 B10 1.6(5) 2_545 . . . ? B3 B4 B5 B2 37.3(4) 2_545 . . 2_545 ? B3 B4 B5 B6 100.0(4) 2_545 . . . ? B3 B4 B5 B10 137.8(4) 2_545 . . . ? B3 B4 B9 C25 34.4(4) 2_545 . . . ? B3 B4 B9 B7 -63.5(5) 2_545 . . . ? B3 B4 B9 B8 -1.1(5) 2_545 . . . ? B3 B4 B9 B10 -101.2(4) 2_545 . . . ? B3 B4 B10 B5 -38.1(4) 2_545 . . . ? B3 B4 B10 B6 0.0(5) 2_545 . . . ? B3 B4 B10 B7 63.1(5) 2_545 . . . ? B3 B4 B10 B9 101.2(4) 2_545 . . . ? B3 B5 B6 B1 -0.7(6) 2_545 . . 2_545 ? B3 B5 B6 B2 -38.0(4) 2_545 . . 2_545 ? B3 B5 B6 B7 63.4(5) 2_545 . . . ? B3 B5 B6 B10 100.9(4) 2_545 . . . ? B3 B5 B10 B4 37.5(4) 2_545 . . . ? B3 B5 B10 B6 -99.9(4) 2_545 . . . ? B3 B5 B10 B7 -62.8(5) 2_545 . . . ? B3 B5 B10 B9 0.9(5) 2_545 . . . ? B4 C25 B8 C1 99.2(4) . . . 2_545 ? B4 C25 B8 B1 62.6(5) . . . 2_545 ? B4 C25 B8 B7 -0.4(6) . . . . ? B4 C25 B8 B9 -39.6(4) . . . . ? B4 C25 B9 B7 100.7(4) . . . . ? B4 C25 B9 B8 139.2(4) . . . . ? B4 C25 B9 B10 38.5(4) . . . . ? B4 B5 B6 B1 -63.6(5) . . . 2_545 ? B4 B5 B6 B2 -100.9(4) . . . 2_545 ? B4 B5 B6 B7 0.5(5) . . . . ? B4 B5 B6 B10 38.0(3) . . . . ? B4 B5 B10 B6 -137.4(4) . . . . ? B4 B5 B10 B7 -100.4(4) . . . . ? B4 B5 B10 B9 -36.7(4) . . . . ? B4 B9 B10 B5 36.5(4) . . . . ? B4 B9 B10 B6 100.5(5) . . . . ? B4 B9 B10 B7 137.4(4) . . . . ? B5 B2 B3 C1 -135.4(4) 2_545 . . . ? B5 B2 B3 C25 -98.0(4) 2_545 . . 2_545 ? B5 B2 B3 B4 -37.0(4) 2_545 . . 2_545 ? B5 B4 B9 C25 98.8(4) . . . . ? B5 B4 B9 B7 0.9(5) . . . . ? B5 B4 B9 B8 63.3(4) . . . . ? B5 B4 B9 B10 -36.8(4) . . . . ? B5 B4 B10 B6 38.1(4) . . . . ? B5 B4 B10 B7 101.2(5) . . . . ? B5 B4 B10 B9 139.3(4) . . . . ? B5 B6 B7 B1 -101.3(4) . . . 2_545 ? B5 B6 B7 B8 -63.0(5) . . . . ? B5 B6 B7 B9 0.0(5) . . . . ? B5 B6 B7 B10 37.1(4) . . . . ? B5 B6 B10 B4 -37.8(4) . . . . ? B5 B6 B10 B7 -138.5(4) . . . . ? B5 B6 B10 B9 -101.4(4) . . . . ? B6 B1 B2 C1 -134.9(4) 2_545 . . . ? B6 B1 B2 B3 -100.5(4) 2_545 . . . ? B6 B1 B2 B5 -37.2(4) 2_545 . . 2_545 ? B6 B2 B3 C1 -97.2(4) 2_545 . . . ? B6 B2 B3 C25 -59.8(4) 2_545 . . 2_545 ? B6 B2 B3 B4 1.2(5) 2_545 . . 2_545 ? B6 B2 B3 B5 38.2(4) 2_545 . . 2_545 ? B6 B5 B10 B4 137.4(4) . . . . ? B6 B5 B10 B7 37.1(4) . . . . ? B6 B5 B10 B9 100.8(4) . . . . ? B6 B7 B8 C1 -0.3(5) . . . 2_545 ? B6 B7 B8 C25 63.2(5) . . . . ? B6 B7 B8 B1 -37.9(4) . . . 2_545 ? B6 B7 B8 B9 101.4(5) . . . . ? B6 B7 B9 C25 -61.4(4) . . . . ? B6 B7 B9 B4 -0.6(5) . . . . ? B6 B7 B9 B8 -99.5(4) . . . . ? B6 B7 B9 B10 36.9(4) . . . . ? B6 B7 B10 B4 -100.5(5) . . . . ? B6 B7 B10 B5 -37.4(4) . . . . ? B6 B7 B10 B9 -138.6(4) . . . . ? B7 B1 B2 C1 -97.6(4) 2_545 . . . ? B7 B1 B2 B3 -63.2(5) 2_545 . . . ? B7 B1 B2 B5 0.1(5) 2_545 . . 2_545 ? B7 B1 B2 B6 37.3(4) 2_545 . . 2_545 ? B7 B6 B10 B4 100.7(4) . . . . ? B7 B6 B10 B5 138.5(4) . . . . ? B7 B6 B10 B9 37.1(4) . . . . ? B7 B8 B9 C25 -135.9(4) . . . . ? B7 B8 B9 B4 -100.6(4) . . . . ? B7 B8 B9 B10 -38.4(4) . . . . ? B7 B9 B10 B4 -137.4(4) . . . . ? B7 B9 B10 B5 -101.0(5) . . . . ? B7 B9 B10 B6 -37.0(4) . . . . ? B8 C1 C2 C3 -179.3(4) 2_545 . . . ? B8 C1 C2 C7 -3.6(7) 2_545 . . . ? B8 C1 B1 B2 -140.6(4) 2_545 . . . ? B8 C1 B1 B6 -101.0(4) 2_545 . . 2_545 ? B8 C1 B1 B7 -38.2(4) 2_545 . . 2_545 ? B8 C1 B2 B1 38.0(4) 2_545 . . . ? B8 C1 B2 B3 -103.1(4) 2_545 . . . ? B8 C1 B2 B5 -64.0(5) 2_545 . . 2_545 ? B8 C1 B2 B6 -1.2(5) 2_545 . . 2_545 ? B8 C1 B3 C25 -31.5(3) 2_545 . . 2_545 ? B8 C1 B3 B2 106.1(4) 2_545 . . . ? B8 C1 B3 B4 5.0(5) 2_545 . . 2_545 ? B8 C1 B3 B5 67.1(5) 2_545 . . 2_545 ? B8 C25 B4 B3 -102.4(4) . . . 2_545 ? B8 C25 B4 B5 -62.8(5) . . . . ? B8 C25 B4 B9 39.3(4) . . . . ? B8 C25 B4 B10 0.1(6) . . . . ? B8 C25 B9 B4 -139.2(4) . . . . ? B8 C25 B9 B7 -38.5(4) . . . . ? B8 C25 B9 B10 -100.7(4) . . . . ? B8 B1 B2 C1 -34.5(3) 2_545 . . . ? B8 B1 B2 B3 -0.2(5) 2_545 . . . ? B8 B1 B2 B5 63.2(4) 2_545 . . 2_545 ? B8 B1 B2 B6 100.4(4) 2_545 . . 2_545 ? B8 B7 B9 C25 38.1(4) . . . . ? B8 B7 B9 B4 98.9(4) . . . . ? B8 B7 B9 B10 136.4(5) . . . . ? B8 B7 B10 B4 -0.4(6) . . . . ? B8 B7 B10 B5 62.7(5) . . . . ? B8 B7 B10 B6 100.1(5) . . . . ? B8 B7 B10 B9 -38.5(4) . . . . ? B8 B9 B10 B4 -99.1(4) . . . . ? B8 B9 B10 B5 -62.7(5) . . . . ? B8 B9 B10 B6 1.3(6) . . . . ? B8 B9 B10 B7 38.3(4) . . . . ? B9 C25 B4 B3 -141.7(4) . . . 2_545 ? B9 C25 B4 B5 -102.2(5) . . . . ? B9 C25 B4 B10 -39.2(4) . . . . ? B9 C25 B8 C1 138.7(4) . . . 2_545 ? B9 C25 B8 B1 102.1(4) . . . 2_545 ? B9 C25 B8 B7 39.2(4) . . . . ? B9 B4 B5 B2 -63.6(5) . . . 2_545 ? B9 B4 B5 B3 -100.9(4) . . . 2_545 ? B9 B4 B5 B6 -0.9(5) . . . . ? B9 B4 B5 B10 36.9(3) . . . . ? B9 B4 B10 B5 -139.3(4) . . . . ? B9 B4 B10 B6 -101.1(4) . . . . ? B9 B4 B10 B7 -38.0(4) . . . . ? B9 B7 B8 C1 -101.6(4) . . . 2_545 ? B9 B7 B8 C25 -38.1(4) . . . . ? B9 B7 B8 B1 -139.3(5) . . . 2_545 ? B9 B7 B10 B4 38.1(4) . . . . ? B9 B7 B10 B5 101.2(4) . . . . ? B9 B7 B10 B6 138.6(4) . . . . ? B10 B4 B5 B2 -100.5(5) . . . 2_545 ? B10 B4 B5 B3 -137.8(4) . . . 2_545 ? B10 B4 B5 B6 -37.8(4) . . . . ? B10 B4 B9 C25 135.6(4) . . . . ? B10 B4 B9 B7 37.7(4) . . . . ? B10 B4 B9 B8 100.1(4) . . . . ? B10 B5 B6 B1 -101.6(5) . . . 2_545 ? B10 B5 B6 B2 -138.9(4) . . . 2_545 ? B10 B5 B6 B7 -37.4(4) . . . . ? B10 B6 B7 B1 -138.5(4) . . . 2_545 ? B10 B6 B7 B8 -100.1(5) . . . . ? B10 B6 B7 B9 -37.1(4) . . . . ? B10 B7 B8 C1 -63.0(5) . . . 2_545 ? B10 B7 B8 C25 0.5(5) . . . . ? B10 B7 B8 B1 -100.7(5) . . . 2_545 ? B10 B7 B8 B9 38.6(4) . . . . ? B10 B7 B9 C25 -98.3(4) . . . . ? B10 B7 B9 B4 -37.5(4) . . . . ? B10 B7 B9 B8 -136.4(5) . . . . ? O3 C35 C36 C30 -176.9(4) . . . . ? O3 C35 C36 C37 -3.0(6) . . . . ? O4 C40 C41 C42 180.0(5) . . . . ? C26 C27 C28 C29 175.2(4) . . . . ? C26 C27 C32 C31 -175.6(4) . . . . ? C26 C50 B14 B11 -36.2(3) 2_766 . . 2_766 ? C26 C50 B14 B15 -99.4(4) 2_766 . . . ? C26 C50 B14 B19 -138.2(4) 2_766 . . . ? C26 C50 B18 B13 -38.2(4) 2_766 . . 2_766 ? C26 C50 B18 B17 1.1(5) 2_766 . . . ? C26 C50 B18 B19 102.6(4) 2_766 . . . ? C26 C50 B18 B20 63.5(5) 2_766 . . . ? C26 C50 B19 B14 37.4(4) 2_766 . . . ? C26 C50 B19 B15 -1.3(5) 2_766 . . . ? C26 C50 B19 B18 -102.3(4) 2_766 . . . ? C26 C50 B19 B20 -63.3(5) 2_766 . . . ? C26 B11 B12 B13 34.8(4) . . . . ? C26 B11 B12 B16 135.3(5) . . . 2_766 ? C26 B11 B12 B17 98.0(4) . . . 2_766 ? C26 B12 B13 C50 37.1(3) . . . 2_766 ? C26 B12 B13 B17 134.9(5) . . . 2_766 ? C26 B12 B13 B18 98.3(4) . . . 2_766 ? C26 B14 B15 B11 38.1(4) 2_766 . . 2_766 ? C26 B14 B15 B16 -0.2(5) 2_766 . . . ? C26 B14 B15 B19 -101.7(4) 2_766 . . . ? C26 B14 B15 B20 -63.3(5) 2_766 . . . ? C26 B14 B19 C50 -37.8(3) 2_766 . . . ? C26 B14 B19 B15 98.3(4) 2_766 . . . ? C26 B14 B19 B18 -2.5(5) 2_766 . . . ? C26 B14 B19 B20 60.6(5) 2_766 . . . ? C27 C26 B11 B12 110.4(5) . . . . ? C27 C26 B11 B14 -109.3(5) . . . 2_766 ? C27 C26 B11 B15 -148.0(5) . . . 2_766 ? C27 C26 B11 B16 149.7(5) . . . 2_766 ? C27 C26 B12 B11 -113.6(5) . . . . ? C27 C26 B12 B13 105.5(5) . . . . ? C27 C26 B12 B16 -152.7(4) . . . 2_766 ? C27 C26 B12 B17 145.0(4) . . . 2_766 ? C27 C26 B13 C50 109.3(4) . . . 2_766 ? C27 C26 B13 B12 -112.3(5) . . . . ? C27 C26 B13 B17 -151.7(4) . . . 2_766 ? C27 C26 B13 B18 146.1(4) . . . 2_766 ? C27 C28 C29 C30 0.4(7) . . . . ? C28 C27 C32 C31 0.6(7) . . . . ? C28 C29 C30 C31 1.0(7) . . . . ? C28 C29 C30 C36 -179.0(4) . . . . ? C29 C30 C31 C32 -1.5(6) . . . . ? C29 C30 C31 C33 179.9(4) . . . . ? C29 C30 C36 C35 178.1(4) . . . . ? C29 C30 C36 C37 4.2(7) . . . . ? C30 C31 C32 C27 0.7(7) . . . . ? C30 C31 C33 C34 0.6(7) . . . . ? C30 C36 C37 C39 -70.0(5) . . . . ? C31 C30 C36 C35 -1.8(6) . . . . ? C31 C30 C36 C37 -175.7(4) . . . . ? C31 C33 C34 C35 1.0(7) . . . . ? C32 C27 C28 C29 -1.2(7) . . . . ? C32 C31 C33 C34 -178.0(5) . . . . ? C33 C31 C32 C27 179.4(4) . . . . ? C33 C34 C35 O3 177.3(4) . . . . ? C33 C34 C35 C36 -3.2(7) . . . . ? C34 C35 C36 C30 3.6(7) . . . . ? C34 C35 C36 C37 177.4(4) . . . . ? C35 C36 C37 C39 116.3(5) . . . . ? C36 C30 C31 C32 178.4(4) . . . . ? C36 C30 C31 C33 -0.2(6) . . . . ? C36 C37 C39 C40 117.4(5) . . . . ? C36 C37 C39 C44 -66.6(6) . . . . ? C37 C39 C40 O4 -2.2(7) . . . . ? C37 C39 C40 C41 177.4(5) . . . . ? C37 C39 C44 C43 -178.2(4) . . . . ? C37 C39 C44 C45 0.5(7) . . . . ? C38 O3 C35 C34 13.2(6) . . . . ? C38 O3 C35 C36 -166.3(4) . . . . ? C39 C40 C41 C42 0.5(8) . . . . ? C39 C44 C45 C46 179.4(5) . . . . ? C40 C39 C44 C43 -2.0(7) . . . . ? C40 C39 C44 C45 176.7(5) . . . . ? C40 C41 C42 C43 -1.3(8) . . . . ? C41 C42 C43 C44 0.4(8) . . . . ? C41 C42 C43 C48 -178.5(5) . . . . ? C42 C43 C44 C39 1.3(7) . . . . ? C42 C43 C44 C45 -177.5(4) . . . . ? C42 C43 C48 C47 179.5(5) . . . . ? C43 C44 C45 C46 -1.8(7) . . . . ? C44 C39 C40 O4 -178.4(4) . . . . ? C44 C39 C40 C41 1.2(7) . . . . ? C44 C43 C48 C47 0.6(8) . . . . ? C44 C45 C46 C47 0.2(8) . . . . ? C45 C46 C47 C48 1.8(8) . . . . ? C45 C46 C47 C50 177.3(5) . . . . ? C46 C47 C48 C43 -2.2(8) . . . . ? C46 C47 C50 C26 108.0(5) . . . 2_766 ? C46 C47 C50 B13 39.3(6) . . . 2_766 ? C46 C47 C50 B14 177.6(5) . . . . ? C46 C47 C50 B18 -32.8(7) . . . . ? C46 C47 C50 B19 -108.0(6) . . . . ? C47 C50 B14 C26 -109.1(5) . . . 2_766 ? C47 C50 B14 B11 -145.4(4) . . . 2_766 ? C47 C50 B14 B15 151.5(4) . . . . ? C47 C50 B14 B19 112.6(5) . . . . ? C47 C50 B18 B13 106.4(5) . . . 2_766 ? C47 C50 B18 B17 145.6(5) . . . . ? C47 C50 B18 B19 -112.8(5) . . . . ? C47 C50 B18 B20 -151.9(5) . . . . ? C47 C50 B19 B14 -109.9(5) . . . . ? C47 C50 B19 B15 -148.6(4) . . . . ? C47 C50 B19 B18 110.4(5) . . . . ? C47 C50 B19 B20 149.4(4) . . . . ? C48 C43 C44 C39 -179.8(5) . . . . ? C48 C43 C44 C45 1.4(7) . . . . ? C48 C47 C50 C26 -76.5(6) . . . 2_766 ? C48 C47 C50 B13 -145.2(5) . . . 2_766 ? C48 C47 C50 B14 -7.0(7) . . . . ? C48 C47 C50 B18 142.6(5) . . . . ? C48 C47 C50 B19 67.4(6) . . . . ? C49 O4 C40 C39 -157.2(5) . . . . ? C49 O4 C40 C41 23.2(7) . . . . ? C50 C26 C27 C28 107.5(5) 2_766 . . . ? C50 C26 C27 C32 -76.2(6) 2_766 . . . ? C50 C26 B11 B12 -103.0(4) 2_766 . . . ? C50 C26 B11 B14 37.3(3) 2_766 . . 2_766 ? C50 C26 B11 B15 -1.4(5) 2_766 . . 2_766 ? C50 C26 B11 B16 -63.7(5) 2_766 . . 2_766 ? C50 C26 B12 B11 103.2(4) 2_766 . . . ? C50 C26 B12 B13 -37.7(4) 2_766 . . . ? C50 C26 B12 B16 64.1(5) 2_766 . . 2_766 ? C50 C26 B12 B17 1.9(5) 2_766 . . 2_766 ? C50 C26 B13 B12 138.4(4) 2_766 . . . ? C50 C26 B13 B17 99.0(4) 2_766 . . 2_766 ? C50 C26 B13 B18 36.8(3) 2_766 . . 2_766 ? C50 C47 C48 C43 -177.6(4) . . . . ? C50 B14 B15 B11 102.0(5) . . . 2_766 ? C50 B14 B15 B16 63.7(5) . . . . ? C50 B14 B15 B19 -37.8(4) . . . . ? C50 B14 B15 B20 0.6(6) . . . . ? C50 B14 B19 B15 136.1(5) . . . . ? C50 B14 B19 B18 35.3(3) . . . . ? C50 B14 B19 B20 98.4(4) . . . . ? C50 B18 B19 B14 -35.5(3) . . . . ? C50 B18 B19 B15 -98.6(4) . . . . ? C50 B18 B19 B20 -135.5(5) . . . . ? C50 B18 B20 B15 0.8(6) . . . . ? C50 B18 B20 B16 -63.1(5) . . . . ? C50 B18 B20 B17 -100.0(5) . . . . ? C50 B18 B20 B19 38.2(4) . . . . ? C50 B19 B20 B15 99.9(5) . . . . ? C50 B19 B20 B16 62.6(5) . . . . ? C50 B19 B20 B17 -1.2(6) . . . . ? C50 B19 B20 B18 -38.4(4) . . . . ? B11 C26 C27 C28 -108.4(5) . . . . ? B11 C26 C27 C32 67.9(6) . . . . ? B11 C26 B12 B13 -140.9(5) . . . . ? B11 C26 B12 B16 -39.1(4) . . . 2_766 ? B11 C26 B12 B17 -101.4(5) . . . 2_766 ? B11 C26 B13 C50 -100.3(4) . . . 2_766 ? B11 C26 B13 B12 38.1(4) . . . . ? B11 C26 B13 B17 -1.2(6) . . . 2_766 ? B11 C26 B13 B18 -63.5(5) . . . 2_766 ? B11 B12 B13 C26 -34.4(4) . . . . ? B11 B12 B13 C50 2.7(5) . . . 2_766 ? B11 B12 B13 B17 100.5(5) . . . 2_766 ? B11 B12 B13 B18 63.9(5) . . . 2_766 ? B11 B14 B15 B16 -38.3(4) 2_766 . . . ? B11 B14 B15 B19 -139.8(5) 2_766 . . . ? B11 B14 B15 B20 -101.4(5) 2_766 . . . ? B11 B14 B19 C50 -99.7(4) 2_766 . . . ? B11 B14 B19 B15 36.4(4) 2_766 . . . ? B11 B14 B19 B18 -64.4(5) 2_766 . . . ? B11 B14 B19 B20 -1.3(5) 2_766 . . . ? B11 B15 B16 B12 -37.6(4) 2_766 . . 2_766 ? B11 B15 B16 B17 -100.6(4) 2_766 . . . ? B11 B15 B16 B20 -138.5(4) 2_766 . . . ? B11 B15 B19 C50 2.1(5) 2_766 . . . ? B11 B15 B19 B14 -36.2(4) 2_766 . . . ? B11 B15 B19 B18 63.7(5) 2_766 . . . ? B11 B15 B19 B20 100.9(5) 2_766 . . . ? B11 B15 B20 B16 37.2(4) 2_766 . . . ? B11 B15 B20 B17 -1.0(5) 2_766 . . . ? B11 B15 B20 B18 -64.2(5) 2_766 . . . ? B11 B15 B20 B19 -101.4(4) 2_766 . . . ? B11 B16 B17 B12 37.3(4) 2_766 . . 2_766 ? B11 B16 B17 B13 -0.2(6) 2_766 . . 2_766 ? B11 B16 B17 B18 -64.0(5) 2_766 . . . ? B11 B16 B17 B20 -101.0(4) 2_766 . . . ? B11 B16 B20 B15 -37.0(4) 2_766 . . . ? B11 B16 B20 B17 100.2(4) 2_766 . . . ? B11 B16 B20 B18 63.6(5) 2_766 . . . ? B11 B16 B20 B19 0.2(6) 2_766 . . . ? B12 C26 C27 C28 -32.7(6) . . . . ? B12 C26 C27 C32 143.6(5) . . . . ? B12 C26 B11 B14 140.3(4) . . . 2_766 ? B12 C26 B11 B15 101.6(5) . . . 2_766 ? B12 C26 B11 B16 39.3(4) . . . 2_766 ? B12 C26 B13 C50 -138.4(4) . . . 2_766 ? B12 C26 B13 B17 -39.4(4) . . . 2_766 ? B12 C26 B13 B18 -101.6(4) . . . 2_766 ? B12 B16 B17 B13 -37.5(4) 2_766 . . 2_766 ? B12 B16 B17 B18 -101.3(4) 2_766 . . . ? B12 B16 B17 B20 -138.3(4) 2_766 . . . ? B12 B16 B20 B15 -100.1(4) 2_766 . . . ? B12 B16 B20 B17 37.2(4) 2_766 . . . ? B12 B16 B20 B18 0.5(5) 2_766 . . . ? B12 B16 B20 B19 -62.9(5) 2_766 . . . ? B12 B17 B18 C50 -2.2(6) 2_766 . . . ? B12 B17 B18 B13 36.7(4) 2_766 . . 2_766 ? B12 B17 B18 B19 -63.4(5) 2_766 . . . ? B12 B17 B18 B20 -100.9(5) 2_766 . . . ? B12 B17 B20 B15 0.7(5) 2_766 . . . ? B12 B17 B20 B16 -37.6(4) 2_766 . . . ? B12 B17 B20 B18 101.5(4) 2_766 . . . ? B12 B17 B20 B19 64.3(5) 2_766 . . . ? B13 C26 C27 C28 39.4(6) . . . . ? B13 C26 C27 C32 -144.3(5) . . . . ? B13 C26 B11 B12 -37.9(4) . . . . ? B13 C26 B11 B14 102.4(5) . . . 2_766 ? B13 C26 B11 B15 63.7(5) . . . 2_766 ? B13 C26 B11 B16 1.4(6) . . . 2_766 ? B13 C26 B12 B11 140.9(5) . . . . ? B13 C26 B12 B16 101.8(5) . . . 2_766 ? B13 C26 B12 B17 39.5(4) . . . 2_766 ? B13 C50 B14 C26 31.4(3) 2_766 . . 2_766 ? B13 C50 B14 B11 -4.9(5) 2_766 . . 2_766 ? B13 C50 B14 B15 -68.0(5) 2_766 . . . ? B13 C50 B14 B19 -106.9(4) 2_766 . . . ? B13 C50 B18 B17 39.2(4) 2_766 . . . ? B13 C50 B18 B19 140.8(4) 2_766 . . . ? B13 C50 B18 B20 101.7(5) 2_766 . . . ? B13 C50 B19 B14 101.9(4) 2_766 . . . ? B13 C50 B19 B15 63.3(5) 2_766 . . . ? B13 C50 B19 B18 -37.8(4) 2_766 . . . ? B13 C50 B19 B20 1.3(6) 2_766 . . . ? B13 B17 B18 C50 -38.9(4) 2_766 . . . ? B13 B17 B18 B19 -100.1(4) 2_766 . . . ? B13 B17 B18 B20 -137.6(4) 2_766 . . . ? B13 B17 B20 B15 -62.8(5) 2_766 . . . ? B13 B17 B20 B16 -101.1(4) 2_766 . . . ? B13 B17 B20 B18 37.9(4) 2_766 . . . ? B13 B17 B20 B19 0.8(6) 2_766 . . . ? B13 B18 B19 C50 34.8(4) 2_766 . . . ? B13 B18 B19 B14 -0.7(5) 2_766 . . . ? B13 B18 B19 B15 -63.8(5) 2_766 . . . ? B13 B18 B19 B20 -100.7(5) 2_766 . . . ? B13 B18 B20 B15 63.0(5) 2_766 . . . ? B13 B18 B20 B16 -0.9(5) 2_766 . . . ? B13 B18 B20 B17 -37.8(4) 2_766 . . . ? B13 B18 B20 B19 100.4(4) 2_766 . . . ? B14 C26 C27 C28 176.7(4) 2_766 . . . ? B14 C26 C27 C32 -7.0(7) 2_766 . . . ? B14 C26 B11 B12 -140.3(4) 2_766 . . . ? B14 C26 B11 B15 -38.7(4) 2_766 . . 2_766 ? B14 C26 B11 B16 -101.0(5) 2_766 . . 2_766 ? B14 C26 B12 B11 38.5(4) 2_766 . . . ? B14 C26 B12 B13 -102.4(4) 2_766 . . . ? B14 C26 B12 B16 -0.6(5) 2_766 . . 2_766 ? B14 C26 B12 B17 -62.8(5) 2_766 . . 2_766 ? B14 C26 B13 C50 -31.4(3) 2_766 . . 2_766 ? B14 C26 B13 B12 107.0(4) 2_766 . . . ? B14 C26 B13 B17 67.6(5) 2_766 . . 2_766 ? B14 C26 B13 B18 5.3(5) 2_766 . . 2_766 ? B14 C50 B18 B13 -102.1(5) . . . 2_766 ? B14 C50 B18 B17 -62.9(5) . . . . ? B14 C50 B18 B19 38.7(4) . . . . ? B14 C50 B18 B20 -0.5(6) . . . . ? B14 C50 B19 B15 -38.7(4) . . . . ? B14 C50 B19 B18 -139.7(4) . . . . ? B14 C50 B19 B20 -100.7(4) . . . . ? B14 B11 B12 C26 -34.7(3) 2_766 . . . ? B14 B11 B12 B13 0.1(5) 2_766 . . . ? B14 B11 B12 B16 100.7(4) 2_766 . . 2_766 ? B14 B11 B12 B17 63.4(5) 2_766 . . 2_766 ? B14 B15 B16 B11 38.2(4) . . . 2_766 ? B14 B15 B16 B12 0.6(6) . . . 2_766 ? B14 B15 B16 B17 -62.4(5) . . . . ? B14 B15 B16 B20 -100.3(4) . . . . ? B14 B15 B19 C50 38.3(4) . . . . ? B14 B15 B19 B18 99.9(4) . . . . ? B14 B15 B19 B20 137.1(5) . . . . ? B14 B15 B20 B16 100.6(5) . . . . ? B14 B15 B20 B17 62.4(5) . . . . ? B14 B15 B20 B18 -0.8(6) . . . . ? B14 B15 B20 B19 -38.0(4) . . . . ? B14 B19 B20 B15 38.0(4) . . . . ? B14 B19 B20 B16 0.7(5) . . . . ? B14 B19 B20 B17 -63.1(5) . . . . ? B14 B19 B20 B18 -100.3(4) . . . . ? B15 B11 B12 C26 -97.5(4) 2_766 . . . ? B15 B11 B12 B13 -62.8(5) 2_766 . . . ? B15 B11 B12 B16 37.8(4) 2_766 . . 2_766 ? B15 B11 B12 B17 0.5(5) 2_766 . . 2_766 ? B15 B14 B19 C50 -136.1(5) . . . . ? B15 B14 B19 B18 -100.8(5) . . . . ? B15 B14 B19 B20 -37.8(4) . . . . ? B15 B16 B17 B12 100.4(4) . . . 2_766 ? B15 B16 B17 B13 62.9(5) . . . 2_766 ? B15 B16 B17 B18 -0.9(5) . . . . ? B15 B16 B17 B20 -37.9(4) . . . . ? B15 B16 B20 B17 137.3(4) . . . . ? B15 B16 B20 B18 100.6(4) . . . . ? B15 B16 B20 B19 37.3(4) . . . . ? B15 B19 B20 B16 -37.3(4) . . . . ? B15 B19 B20 B17 -101.1(5) . . . . ? B15 B19 B20 B18 -138.3(5) . . . . ? B16 B11 B12 C26 -135.3(5) 2_766 . . . ? B16 B11 B12 B13 -100.6(4) 2_766 . . . ? B16 B11 B12 B17 -37.3(4) 2_766 . . 2_766 ? B16 B12 B13 C26 -97.7(4) 2_766 . . . ? B16 B12 B13 C50 -60.6(5) 2_766 . . 2_766 ? B16 B12 B13 B17 37.2(4) 2_766 . . 2_766 ? B16 B12 B13 B18 0.6(5) 2_766 . . 2_766 ? B16 B15 B19 C50 -61.7(5) . . . . ? B16 B15 B19 B14 -100.0(5) . . . . ? B16 B15 B19 B18 -0.1(5) . . . . ? B16 B15 B19 B20 37.1(4) . . . . ? B16 B15 B20 B17 -38.3(4) . . . . ? B16 B15 B20 B18 -101.5(5) . . . . ? B16 B15 B20 B19 -138.6(4) . . . . ? B16 B17 B18 C50 62.0(5) . . . . ? B16 B17 B18 B13 100.9(4) . . . 2_766 ? B16 B17 B18 B19 0.8(5) . . . . ? B16 B17 B18 B20 -36.7(4) . . . . ? B16 B17 B20 B15 38.3(4) . . . . ? B16 B17 B20 B18 139.0(4) . . . . ? B16 B17 B20 B19 101.9(4) . . . . ? B17 B12 B13 C26 -134.9(5) 2_766 . . . ? B17 B12 B13 C50 -97.8(4) 2_766 . . 2_766 ? B17 B12 B13 B18 -36.6(4) 2_766 . . 2_766 ? B17 B16 B20 B15 -137.3(4) . . . . ? B17 B16 B20 B18 -36.7(4) . . . . ? B17 B16 B20 B19 -100.0(4) . . . . ? B17 B18 B19 C50 98.2(4) . . . . ? B17 B18 B19 B14 62.7(4) . . . . ? B17 B18 B19 B15 -0.4(5) . . . . ? B17 B18 B19 B20 -37.3(4) . . . . ? B17 B18 B20 B15 100.8(5) . . . . ? B17 B18 B20 B16 36.9(4) . . . . ? B17 B18 B20 B19 138.2(4) . . . . ? B18 C50 B14 C26 99.4(4) . . . 2_766 ? B18 C50 B14 B11 63.1(5) . . . 2_766 ? B18 C50 B14 B15 0.0(6) . . . . ? B18 C50 B14 B19 -38.9(4) . . . . ? B18 C50 B19 B14 139.7(4) . . . . ? B18 C50 B19 B15 101.1(5) . . . . ? B18 C50 B19 B20 39.1(4) . . . . ? B18 B17 B20 B15 -100.7(4) . . . . ? B18 B17 B20 B16 -139.0(4) . . . . ? B18 B17 B20 B19 -37.2(4) . . . . ? B18 B19 B20 B15 138.3(5) . . . . ? B18 B19 B20 B16 101.0(5) . . . . ? B18 B19 B20 B17 37.2(4) . . . . ? B19 C50 B14 C26 138.2(4) . . . 2_766 ? B19 C50 B14 B11 102.0(4) . . . 2_766 ? B19 C50 B14 B15 38.8(4) . . . . ? B19 C50 B18 B13 -140.8(4) . . . 2_766 ? B19 C50 B18 B17 -101.6(5) . . . . ? B19 C50 B18 B20 -39.1(4) . . . . ? B19 B14 B15 B11 139.8(5) . . . 2_766 ? B19 B14 B15 B16 101.5(5) . . . . ? B19 B14 B15 B20 38.4(4) . . . . ? B19 B15 B16 B11 101.2(4) . . . 2_766 ? B19 B15 B16 B12 63.6(5) . . . 2_766 ? B19 B15 B16 B17 0.6(5) . . . . ? B19 B15 B16 B20 -37.3(4) . . . . ? B19 B15 B20 B16 138.6(4) . . . . ? B19 B15 B20 B17 100.3(4) . . . . ? B19 B15 B20 B18 37.1(4) . . . . ? B19 B18 B20 B15 -37.4(4) . . . . ? B19 B18 B20 B16 -101.3(5) . . . . ? B19 B18 B20 B17 -138.2(4) . . . . ? B20 B15 B16 B11 138.5(4) . . . 2_766 ? B20 B15 B16 B12 100.9(4) . . . 2_766 ? B20 B15 B16 B17 37.9(4) . . . . ? B20 B15 B19 C50 -98.8(4) . . . . ? B20 B15 B19 B14 -137.1(5) . . . . ? B20 B15 B19 B18 -37.2(4) . . . . ? B20 B16 B17 B12 138.3(4) . . . 2_766 ? B20 B16 B17 B13 100.8(5) . . . 2_766 ? B20 B16 B17 B18 37.0(4) . . . . ? B20 B17 B18 C50 98.7(4) . . . . ? B20 B17 B18 B13 137.6(4) . . . 2_766 ? B20 B17 B18 B19 37.5(4) . . . . ? B20 B18 B19 C50 135.5(5) . . . . ? B20 B18 B19 B14 100.0(4) . . . . ? B20 B18 B19 B15 36.9(4) . . . . ? 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 0.000 -0.246 -0.652 733.3 116.7 ?