#------------------------------------------------------------------------------ #$Date: 2026-06-01 23:55:20 +0100 (Mon, 01 Jun 2026) $ #$Revision: 306156 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/10/7721062.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_7721062 loop_ _publ_author_name 'Faraonov, Maxim A.' 'Romanenko, Nikita R.' 'Ivanov, Timur E.' 'Shmakov, Alexandr S.' 'Akimov, Alexander V.' 'Kuzmin, Alexey V.' 'Khasanov, Salavat S.' 'Otsuka, Akihiro' 'Kitagawa, Hiroshi' 'Konarev, Dmitri V.' _publ_section_title ; Doubly Reduced Phthalocyanine Complexes of V(IV), Cu(II), and Sn(II): Synthesis, Structure, and Spin Dynamics ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT00887A _journal_year 2026 _chemical_formula_moiety '2(C32 H16 Cu N8), 4(C18 H36 Cs N2 O6), 2(C7 H8)' _chemical_formula_sum 'C150 H192 Cs4 Cu2 N24 O24' _chemical_formula_weight 3373.98 _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 2025-09-30 _audit_creation_method ;FinalCif V157 by Daniel Kratzert, Freiburg 2026, https://dkratzert.de/finalcif.html ; _audit_update_record ; 2026-03-31 deposited with the CCDC. 2026-06-01 downloaded from the CCDC. ; _cell_angle_alpha 109.625(2) _cell_angle_beta 90.770(2) _cell_angle_gamma 109.744(3) _cell_formula_units_Z 1 _cell_length_a 11.6632(3) _cell_length_b 15.7392(5) _cell_length_c 23.0390(6) _cell_measurement_reflns_used 20427 _cell_measurement_temperature 147(1) _cell_measurement_theta_max 30.0370 _cell_measurement_theta_min 1.8860 _cell_volume 3710.8(2) _computing_cell_refinement 'CrysAlisPro 1.171.44.100a (Rigaku OD, 2025)' _computing_data_collection 'CrysAlisPro system (CCD 44.122a 64-bit (release 14-09-2025))' _computing_data_reduction 'CrysAlisPro 1.171.44.100a (Rigaku OD, 2025)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 147(1) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 5.2283 _diffrn_detector_type AtlasS2 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.852 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -31.00 -6.00 1.00 16.00 -- -17.07 -40.00 -24.61 25 2 \w -50.00 -22.00 1.00 16.00 -- -17.07 -40.00 -54.73 28 3 \w -31.00 -4.00 1.00 16.00 -- -17.07 -40.00-140.58 27 4 \w -45.00 -19.00 1.00 16.00 -- -17.07 -40.00 125.51 26 5 \w -39.00 -13.00 1.00 16.00 -- -17.07 -40.00 -88.16 26 6 \w -7.00 50.00 1.00 16.00 -- 19.41 -40.00 20.12 57 7 \w 22.00 49.00 1.00 16.00 -- 19.41 -40.00 69.76 27 8 \w 7.00 50.00 1.00 16.00 -- 19.41 -40.00 99.49 43 9 \w 21.00 48.00 1.00 16.00 -- 19.41 -40.00 45.16 27 10 \w 20.00 50.00 1.00 16.00 -- 19.41 -40.00-124.88 30 11 \w -39.00 50.00 1.00 16.00 -- 19.41 -40.00 -37.12 89 12 \w 0.00 27.00 1.00 16.00 -- 19.41 40.00 78.81 27 13 \w 11.00 50.00 1.00 16.00 -- 19.41 -40.00-151.93 39 14 \w 4.00 31.00 1.00 16.00 -- 19.41 40.00 -43.47 27 15 \w -13.00 49.00 1.00 16.00 -- 19.41 -40.00 171.47 62 16 \w 0.00 27.00 1.00 16.00 -- 19.41 40.00-144.47 27 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, AtlasS2, Gemini' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0098235000 _diffrn_orient_matrix_UB_12 0.0436050000 _diffrn_orient_matrix_UB_13 0.0158032000 _diffrn_orient_matrix_UB_21 0.0415888000 _diffrn_orient_matrix_UB_22 0.0234938000 _diffrn_orient_matrix_UB_23 -0.0168534000 _diffrn_orient_matrix_UB_31 -0.0493574000 _diffrn_orient_matrix_UB_32 -0.0135743000 _diffrn_orient_matrix_UB_33 -0.0235992000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0453 _diffrn_reflns_av_unetI/netI 0.0653 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.852 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 54139 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.852 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.754 _diffrn_reflns_theta_min 1.874 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 1.331 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.74316 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.44.100a (Rigaku Oxford Diffraction, 2025) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'metallic dark black' _exptl_crystal_colour_lustre metallic _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 1.510 _exptl_crystal_description block _exptl_crystal_F_000 1730 _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.22 _refine_diff_density_max 1.419 _refine_diff_density_min -1.639 _refine_diff_density_rms 0.126 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 923 _refine_ls_number_reflns 19757 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.036 _refine_ls_R_factor_all 0.0736 _refine_ls_R_factor_gt 0.0461 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.3970P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0996 _refine_ls_wR_factor_ref 0.1137 _reflns_Friedel_coverage 0.000 _reflns_number_gt 14646 _reflns_number_total 19757 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00887a2.cif _cod_data_source_block exp_2918_int1 _cod_database_code 7721062 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.502 _shelx_estimated_absorpt_t_max 0.758 _chemical_oxdiff_formula 'C63 H74 Cu N10 O6 Cs' _diffrn_oxdiff_digest_od_ed ; ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: 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: C201(H20A,H20B), C202(H20C,H20D), C203(H20E,H20F), C204(H20G,H20H), C205(H20I, H20J), C206(H20K,H20L), C207(H20M,H20N), C208(H20O,H20P), C209(H20Q,H20R), C210(H21A,H21B), C211(H21C,H21D), C212(H21E,H21F), C213(H21G,H21H), C214(H21I, H21J), C215(H21K,H21L), C216(H21M,H21N), C217(H21O,H21P), C218(H21Q,H21R), C401(H40A,H40B), C402(H40C,H40D), C403(H40E,H40F), C404(H40G,H40H), C405(H40I, H40J), C406(H40K,H40L), C407(H40M,H40N), C408(H40O,H40P), C409(H40Q,H40R), C410(H41A,H41B), C411(H41C,H41D), C412(H41E,H41F), C413(H41G,H41H), C414(H41I, H41J), C415(H41K,H41L), C416(H41M,H41N), C417(H41O,H41P), C418(H41Q,H41R) 2.b Aromatic/amide H refined with riding coordinates: C104(H104), C105(H105), C106(H106), C107(H107), C112(H112), C113(H113), C114(H114), C115(H115), C304(H304), C305(H305), C306(H306), C307(H307), C312(H312), C313(H313), C314(H314), C315(H315), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16) 2.c Idealised Me refined as rotating group: C17(H17A,H17B,H17C) ; _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.300 _oxdiff_exptl_absorpt_empirical_full_min 0.843 _shelx_res_file ; TITL /home/user/shelx/tmp/exp_2918_int1_a.res in P-1 /home/user/shelx/tmp/exp_2918_int1.res created by SHELXL-2018/3 at 19:29:02 on 30-Sep-2025 REM Old TITL exp_2918_int1 in P-1 with remote [192.168.67.214] REM SHELXT solution in P-1: R1 0.092, Rweak 0.004, Alpha 0.047 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C77 Cs2 Cu N13 O9 CELL 0.71073 11.6632 15.7392 23.039 109.625 90.77 109.744 ZERR 1 0.0003 0.0005 0.0006 0.002 0.002 0.003 LATT 1 SFAC C H Cs Cu N O UNIT 150 192 4 2 24 24 L.S. 15 0 0 PLAN 8 SIZE 0.22 0.34 0.6 TEMP -126 CONF CONN 6 2.65 Cs4 CONN 4 2.65 Cs2 BOND list 4 fmap 2 53 acta MORE -1 BOND $H OMIT -16 9 2 OMIT -15 3 10 OMIT -13 -3 6 OMIT -13 2 17 OMIT -11 6 21 OMIT -1 10 18 OMIT 0 0 2 OMIT 0 1 0 OMIT 2 12 12 OMIT 4 -16 24 OMIT 4 3 25 OMIT 7 -14 27 OMIT 9 -17 23 OMIT 10 -15 23 OMIT 11 -15 21 OMIT 15 -3 5 REM REM REM WGHT 0.054400 0.397000 FVAR 0.22819 CU1 4 0.500000 1.000000 0.500000 10.50000 0.01367 0.01259 = 0.01315 0.00095 0.00248 0.00455 N101 5 0.385231 1.065779 0.530460 11.00000 0.01415 0.01267 = 0.01538 0.00131 0.00219 0.00310 C101 1 0.262170 1.021245 0.534265 11.00000 0.01556 0.02231 = 0.01413 0.00408 0.00277 0.00844 N102 5 0.198084 0.929587 0.518575 11.00000 0.01745 0.01577 = 0.01808 0.00221 0.00215 0.00498 C102 1 0.248474 0.859967 0.494668 11.00000 0.01612 0.01780 = 0.01458 0.00164 0.00122 0.00531 N103 5 0.368446 0.874461 0.483432 11.00000 0.01542 0.01209 = 0.01231 0.00069 0.00104 0.00362 C103 1 0.182603 0.760380 0.480184 11.00000 0.01549 0.01601 = 0.01201 0.00100 -0.00071 0.00307 N104 5 0.484686 0.765896 0.446229 11.00000 0.01921 0.01320 = 0.01518 0.00135 0.00068 0.00454 C104 1 0.060106 0.706835 0.483809 11.00000 0.01765 0.02240 = 0.01495 0.00343 0.00291 0.00494 AFIX 43 H104 2 0.003414 0.738453 0.496875 11.00000 -1.20000 AFIX 0 C105 1 0.024065 0.608392 0.468180 11.00000 0.01805 0.02124 = 0.01487 0.00538 0.00023 -0.00289 AFIX 43 H105 2 -0.058570 0.571693 0.469733 11.00000 -1.20000 AFIX 0 C106 1 0.108950 0.560838 0.449723 11.00000 0.02721 0.01708 = 0.01706 0.00497 -0.00240 0.00241 AFIX 43 H106 2 0.082794 0.493036 0.440424 11.00000 -1.20000 AFIX 0 C107 1 0.228503 0.611247 0.445062 11.00000 0.02499 0.01800 = 0.01453 0.00349 -0.00050 0.00706 AFIX 43 H107 2 0.284278 0.578657 0.432215 11.00000 -1.20000 AFIX 0 C108 1 0.266646 0.712151 0.459708 11.00000 0.01685 0.01713 = 0.01098 0.00329 -0.00145 0.00362 C109 1 0.379848 0.784497 0.461745 11.00000 0.01769 0.01487 = 0.01330 0.00144 -0.00016 0.00570 C110 1 0.587811 0.834775 0.449668 11.00000 0.02002 0.01551 = 0.01173 0.00037 0.00049 0.00950 C111 1 0.699783 0.815798 0.431726 11.00000 0.01969 0.01816 = 0.01219 0.00066 -0.00059 0.00750 C112 1 0.723999 0.730386 0.410758 11.00000 0.02456 0.01981 = 0.01590 -0.00040 -0.00188 0.00893 AFIX 43 H112 2 0.661969 0.669814 0.405652 11.00000 -1.20000 AFIX 0 C113 1 0.841611 0.736814 0.397613 11.00000 0.02612 0.02732 = 0.01917 -0.00202 -0.00139 0.01686 AFIX 43 H113 2 0.859874 0.679455 0.382450 11.00000 -1.20000 AFIX 0 C114 1 0.933489 0.825596 0.406177 11.00000 0.01928 0.03346 = 0.02772 -0.00056 0.00454 0.01443 AFIX 43 H114 2 1.013256 0.827927 0.396684 11.00000 -1.20000 AFIX 0 C115 1 0.909821 0.911110 0.428517 11.00000 0.01995 0.02155 = 0.02428 -0.00095 0.00267 0.00864 AFIX 43 H115 2 0.972404 0.972034 0.435004 11.00000 -1.20000 AFIX 0 C116 1 0.791681 0.904078 0.440931 11.00000 0.01749 0.01863 = 0.01571 0.00064 0.00121 0.00779 CS2 3 0.449339 0.748072 0.591766 11.00000 0.02443 0.01906 = 0.02078 0.00479 0.00281 0.00843 O201 6 0.692010 0.858544 0.744277 11.00000 0.03158 0.03825 = 0.02745 0.01622 0.00353 0.01431 N201 5 0.747574 0.824583 0.619336 11.00000 0.02435 0.03848 = 0.02696 0.01158 0.00670 0.01242 C201 1 0.837416 0.849902 0.673495 11.00000 0.02182 0.04883 = 0.03841 0.01897 0.00358 0.01227 AFIX 23 H20A 2 0.880017 0.921097 0.691056 11.00000 -1.20000 H20B 2 0.900047 0.820839 0.659466 11.00000 -1.20000 AFIX 0 O202 6 0.435653 0.806439 0.769882 11.00000 0.02526 0.02218 = 0.01489 -0.00177 -0.00275 0.00494 N202 5 0.225044 0.720482 0.673602 11.00000 0.02331 0.01930 = 0.01623 0.00209 -0.00127 0.00467 C202 1 0.780405 0.816118 0.724200 11.00000 0.02961 0.04275 = 0.03412 0.01561 0.00037 0.01539 AFIX 23 H20C 2 0.740747 0.744660 0.707995 11.00000 -1.20000 H20D 2 0.844771 0.835657 0.759529 11.00000 -1.20000 AFIX 0 O203 6 0.591714 0.628904 0.597021 11.00000 0.03931 0.03170 = 0.04756 0.01421 0.01024 0.02036 C203 1 0.649296 0.843301 0.798615 11.00000 0.02690 0.03297 = 0.01778 0.00608 -0.00485 0.00162 AFIX 23 H20E 2 0.716011 0.880301 0.834459 11.00000 -1.20000 H20F 2 0.622946 0.773746 0.792443 11.00000 -1.20000 AFIX 0 O204 6 0.349013 0.567988 0.626417 11.00000 0.03738 0.02153 = 0.02328 0.00638 0.00058 0.00951 C204 1 0.543074 0.876555 0.810967 11.00000 0.03173 0.02923 = 0.01362 -0.00199 -0.00575 0.00464 AFIX 23 H20G 2 0.528636 0.886551 0.854605 11.00000 -1.20000 H20H 2 0.562215 0.939054 0.804981 11.00000 -1.20000 AFIX 0 O205 6 0.595506 0.957193 0.631963 11.00000 0.02857 0.02146 = 0.02543 0.00374 0.00089 0.00400 C205 1 0.336344 0.840213 0.777489 11.00000 0.03091 0.02930 = 0.01189 0.00406 0.00592 0.01271 AFIX 23 H20I 2 0.352880 0.894589 0.762418 11.00000 -1.20000 H20J 2 0.327278 0.863919 0.822133 11.00000 -1.20000 AFIX 0 O206 6 0.353830 0.897477 0.658498 11.00000 0.03265 0.02303 = 0.02770 0.00966 0.00764 0.01345 C206 1 0.219986 0.758828 0.741175 11.00000 0.02532 0.02941 = 0.01987 0.00718 0.00656 0.00696 AFIX 23 H20K 2 0.203673 0.705630 0.757353 11.00000 -1.20000 H20L 2 0.150497 0.782065 0.747838 11.00000 -1.20000 AFIX 0 C207 1 0.749640 0.740678 0.566854 11.00000 0.03497 0.05262 = 0.02831 0.01518 0.01361 0.02384 AFIX 23 H20M 2 0.834166 0.755131 0.555961 11.00000 -1.20000 H20N 2 0.694741 0.731714 0.530402 11.00000 -1.20000 AFIX 0 C208 1 0.710696 0.646838 0.578544 11.00000 0.04350 0.04711 = 0.03074 0.00614 0.00967 0.02937 AFIX 23 H20O 2 0.708649 0.593135 0.540183 11.00000 -1.20000 H20P 2 0.769980 0.651582 0.611710 11.00000 -1.20000 AFIX 0 C209 1 0.535281 0.539008 0.605478 11.00000 0.04906 0.02620 = 0.02850 0.00300 0.00109 0.02056 AFIX 23 H20Q 2 0.598874 0.520169 0.621072 11.00000 -1.20000 H20R 2 0.491066 0.487685 0.565255 11.00000 -1.20000 AFIX 0 C210 1 0.446742 0.550192 0.651482 11.00000 0.04962 0.02163 = 0.02393 0.00412 -0.00349 0.01395 AFIX 23 H21A 2 0.413232 0.490513 0.661173 11.00000 -1.20000 H21B 2 0.490093 0.604753 0.690609 11.00000 -1.20000 AFIX 0 C211 1 0.255219 0.568490 0.666030 11.00000 0.04140 0.02209 = 0.02613 0.00994 0.00639 0.00457 AFIX 23 H21C 2 0.293704 0.605509 0.709955 11.00000 -1.20000 H21D 2 0.205929 0.501331 0.662129 11.00000 -1.20000 AFIX 0 C212 1 0.172626 0.614180 0.647777 11.00000 0.02826 0.02642 = 0.02261 0.00565 -0.00064 -0.00254 AFIX 23 H21E 2 0.157498 0.592086 0.601802 11.00000 -1.20000 H21F 2 0.092361 0.591801 0.662436 11.00000 -1.20000 AFIX 0 C213 1 0.766107 0.907792 0.600113 11.00000 0.02540 0.04571 = 0.03752 0.02477 0.00757 0.00600 AFIX 23 H21G 2 0.720169 0.884236 0.557896 11.00000 -1.20000 H21H 2 0.854585 0.937146 0.597509 11.00000 -1.20000 AFIX 0 C214 1 0.725253 0.985808 0.643474 11.00000 0.02856 0.02863 = 0.04146 0.01531 -0.00244 0.00115 AFIX 23 H21I 2 0.750724 0.996498 0.687299 11.00000 -1.20000 H21J 2 0.765203 1.047413 0.636694 11.00000 -1.20000 AFIX 0 C215 1 0.550345 1.021862 0.676203 11.00000 0.04418 0.01751 = 0.02754 0.00158 -0.00291 0.00679 AFIX 23 H21K 2 0.593309 1.088668 0.677499 11.00000 -1.20000 H21L 2 0.567029 1.020774 0.718143 11.00000 -1.20000 AFIX 0 C216 1 0.414051 0.992491 0.658670 11.00000 0.04565 0.02267 = 0.02606 0.00718 0.00431 0.01506 AFIX 23 H21M 2 0.383133 1.038220 0.688975 11.00000 -1.20000 H21N 2 0.397006 0.993974 0.616881 11.00000 -1.20000 AFIX 0 C217 1 0.224010 0.870181 0.656933 11.00000 0.03044 0.03850 = 0.02970 0.01184 0.00945 0.02108 AFIX 23 H21O 2 0.190150 0.890508 0.626458 11.00000 -1.20000 H21P 2 0.204610 0.902382 0.698436 11.00000 -1.20000 AFIX 0 C218 1 0.166855 0.761226 0.638494 11.00000 0.02262 0.03825 = 0.02214 0.01007 0.00095 0.01246 AFIX 23 H21Q 2 0.078918 0.743643 0.644019 11.00000 -1.20000 H21R 2 0.170592 0.730772 0.593691 11.00000 -1.20000 AFIX 0 CU3 4 0.000000 0.500000 0.000000 10.50000 0.01753 0.01241 = 0.00793 -0.00080 0.00050 0.00486 N301 5 -0.024284 0.445576 -0.091295 11.00000 0.01934 0.01162 = 0.01130 -0.00042 -0.00061 0.00361 C301 1 0.010019 0.498659 -0.129914 11.00000 0.01590 0.01653 = 0.01121 0.00251 0.00009 0.00643 N302 5 0.067864 0.590697 -0.115474 11.00000 0.01924 0.01778 = 0.00996 0.00162 0.00142 0.00773 C302 1 0.104827 0.653033 -0.054069 11.00000 0.01647 0.01278 = 0.01333 0.00045 0.00034 0.00537 N303 5 0.082139 0.630776 -0.001393 11.00000 0.01871 0.01425 = 0.00854 -0.00091 0.00063 0.00692 C303 1 0.174467 0.752504 -0.037120 11.00000 0.01886 0.01624 = 0.01147 0.00100 0.00015 0.00678 N304 5 0.139452 0.724935 0.111346 11.00000 0.02064 0.01433 = 0.01028 0.00047 0.00162 0.00615 C304 1 0.222162 0.812601 -0.071289 11.00000 0.02580 0.01674 = 0.01207 0.00156 -0.00060 0.00652 AFIX 43 H304 2 0.203970 0.787591 -0.115417 11.00000 -1.20000 AFIX 0 C305 1 0.295453 0.908007 -0.040058 11.00000 0.03302 0.01451 = 0.01934 0.00514 0.00454 0.00417 AFIX 43 H305 2 0.328116 0.948974 -0.062823 11.00000 -1.20000 AFIX 0 C306 1 0.322726 0.945814 0.026028 11.00000 0.03899 0.01205 = 0.01808 -0.00067 0.00005 -0.00057 AFIX 43 H306 2 0.375588 1.011319 0.046663 11.00000 -1.20000 AFIX 0 C307 1 0.274427 0.889817 0.060454 11.00000 0.02971 0.01789 = 0.01239 -0.00004 -0.00013 0.00576 AFIX 43 H307 2 0.292388 0.916392 0.104598 11.00000 -1.20000 AFIX 0 C308 1 0.197382 0.791828 0.029564 11.00000 0.02101 0.01763 = 0.01081 0.00063 0.00193 0.00816 C309 1 0.137024 0.715089 0.049486 11.00000 0.01907 0.01298 = 0.01198 0.00067 0.00134 0.00630 C310 1 0.088083 0.651410 0.127934 11.00000 0.01756 0.01818 = 0.00979 -0.00109 0.00140 0.00791 C311 1 0.093218 0.660065 0.193988 11.00000 0.01829 0.01958 = 0.01102 0.00163 0.00206 0.00958 C312 1 0.149375 0.739406 0.249148 11.00000 0.02305 0.01391 = 0.01346 -0.00133 0.00194 0.00598 AFIX 43 H312 2 0.193212 0.801991 0.248454 11.00000 -1.20000 AFIX 0 C313 1 0.138727 0.723380 0.304864 11.00000 0.02344 0.02286 = 0.00864 -0.00329 -0.00085 0.00940 AFIX 43 H313 2 0.177252 0.775725 0.342884 11.00000 -1.20000 AFIX 0 C314 1 0.072695 0.632099 0.306123 11.00000 0.02363 0.02549 = 0.01062 0.00451 0.00462 0.01345 AFIX 43 H314 2 0.065228 0.623542 0.344985 11.00000 -1.20000 AFIX 0 C315 1 0.017508 0.553259 0.251301 11.00000 0.01824 0.01793 = 0.01239 0.00087 0.00186 0.00721 AFIX 43 H315 2 -0.027258 0.490864 0.252048 11.00000 -1.20000 AFIX 0 C316 1 0.030009 0.568765 0.195372 11.00000 0.01798 0.01888 = 0.00783 -0.00043 0.00112 0.00894 CS4 3 0.387752 0.469201 0.129109 11.00000 0.02226 0.01772 = 0.01424 0.00135 0.00088 0.00748 O401 6 0.288398 0.527034 0.245355 11.00000 0.02857 0.02472 = 0.01622 0.00140 0.00282 0.00988 N401 5 0.520640 0.671041 0.227382 11.00000 0.02362 0.01885 = 0.01615 -0.00086 -0.00032 0.00814 C401 1 0.433485 0.689570 0.271573 11.00000 0.03058 0.02398 = 0.01715 -0.00137 0.00100 0.01275 AFIX 23 H40A 2 0.369123 0.702159 0.251054 11.00000 -1.20000 H40B 2 0.478343 0.749063 0.307828 11.00000 -1.20000 AFIX 0 O402 6 0.199512 0.318871 0.164461 11.00000 0.02047 0.02471 = 0.01813 0.00368 0.00387 0.00965 N402 5 0.264687 0.265269 0.031350 11.00000 0.02288 0.01961 = 0.01868 0.00272 0.00134 0.00747 C402 1 0.371309 0.608645 0.294994 11.00000 0.02848 0.02823 = 0.01755 0.00059 0.00045 0.01332 AFIX 23 H40C 2 0.434121 0.590002 0.311500 11.00000 -1.20000 H40D 2 0.325623 0.630992 0.329191 11.00000 -1.20000 AFIX 0 O403 6 0.629098 0.516078 0.202365 11.00000 0.01955 0.02451 = 0.02229 0.00262 0.00353 0.00911 C403 1 0.230087 0.447122 0.263600 11.00000 0.03100 0.03092 = 0.01959 0.00947 0.00937 0.01529 AFIX 23 H40E 2 0.187959 0.467303 0.299909 11.00000 -1.20000 H40F 2 0.292718 0.424627 0.276134 11.00000 -1.20000 AFIX 0 O404 6 0.530645 0.339977 0.089281 11.00000 0.02683 0.02200 = 0.01965 0.00405 -0.00084 0.01090 C404 1 0.137567 0.365377 0.210690 11.00000 0.02439 0.02507 = 0.02435 0.00431 0.00571 0.01096 AFIX 23 H40G 2 0.082469 0.317724 0.226769 11.00000 -1.20000 H40H 2 0.086534 0.391069 0.191838 11.00000 -1.20000 AFIX 0 O405 6 0.445825 0.641558 0.090850 11.00000 0.02368 0.02296 = 0.02058 0.00354 0.00190 0.01111 C405 1 0.115976 0.254598 0.108779 11.00000 0.01887 0.02217 = 0.02618 0.00158 0.00005 0.00188 AFIX 23 H40I 2 0.080825 0.291711 0.091548 11.00000 -1.20000 H40J 2 0.047463 0.206092 0.118548 11.00000 -1.20000 AFIX 0 O406 6 0.275123 0.445129 0.009163 11.00000 0.02859 0.02139 = 0.01532 0.00195 0.00075 0.00534 C406 1 0.181809 0.203444 0.060881 11.00000 0.03094 0.01911 = 0.02137 0.00252 0.00205 0.00613 AFIX 23 H40K 2 0.230322 0.177735 0.081281 11.00000 -1.20000 H40L 2 0.119474 0.147616 0.028042 11.00000 -1.20000 AFIX 0 C407 1 0.632994 0.675546 0.260411 11.00000 0.02437 0.02576 = 0.02058 0.00084 -0.00121 0.00705 AFIX 23 H40M 2 0.610307 0.652083 0.295032 11.00000 -1.20000 H40N 2 0.689332 0.744017 0.278834 11.00000 -1.20000 AFIX 0 C408 1 0.701170 0.616800 0.219688 11.00000 0.02210 0.02906 = 0.02324 0.00393 0.00047 0.00763 AFIX 23 H40O 2 0.715415 0.633459 0.181945 11.00000 -1.20000 H40P 2 0.782088 0.631797 0.242731 11.00000 -1.20000 AFIX 0 C409 1 0.695983 0.457091 0.170180 11.00000 0.02374 0.03349 = 0.01889 0.00692 0.00315 0.01703 AFIX 23 H40Q 2 0.762909 0.462877 0.199830 11.00000 -1.20000 H40R 2 0.733757 0.480216 0.137451 11.00000 -1.20000 AFIX 0 C410 1 0.612182 0.353076 0.141092 11.00000 0.02884 0.03354 = 0.01848 0.00643 0.00096 0.01644 AFIX 23 H41A 2 0.661797 0.311789 0.126968 11.00000 -1.20000 H41B 2 0.563745 0.333100 0.172362 11.00000 -1.20000 AFIX 0 C411 1 0.459680 0.240381 0.056642 11.00000 0.03002 0.01819 = 0.02497 0.00174 0.00151 0.01135 AFIX 23 H41C 2 0.419162 0.210867 0.086314 11.00000 -1.20000 H41D 2 0.514461 0.206190 0.036922 11.00000 -1.20000 AFIX 0 C412 1 0.362487 0.228732 0.006886 11.00000 0.02692 0.02302 = 0.02144 0.00049 0.00362 0.00899 AFIX 23 H41E 2 0.403685 0.263269 -0.020330 11.00000 -1.20000 H41F 2 0.323660 0.159188 -0.019186 11.00000 -1.20000 AFIX 0 C413 1 0.552027 0.740177 0.195177 11.00000 0.03521 0.01585 = 0.02382 0.00138 0.00307 0.00716 AFIX 23 H41G 2 0.627095 0.738242 0.176096 11.00000 -1.20000 H41H 2 0.572107 0.806105 0.226470 11.00000 -1.20000 AFIX 0 C414 1 0.452456 0.722955 0.144868 11.00000 0.04113 0.02051 = 0.02480 0.00524 0.00505 0.01694 AFIX 23 H41I 2 0.372109 0.710482 0.160570 11.00000 -1.20000 H41J 2 0.471270 0.781293 0.133755 11.00000 -1.20000 AFIX 0 C415 1 0.343414 0.617859 0.045187 11.00000 0.02385 0.02877 = 0.02273 0.01082 0.00228 0.01236 AFIX 23 H41K 2 0.357237 0.671767 0.029888 11.00000 -1.20000 H41L 2 0.267173 0.609163 0.064645 11.00000 -1.20000 AFIX 0 C416 1 0.328346 0.526056 -0.008892 11.00000 0.02774 0.02705 = 0.01864 0.01000 0.00275 0.00914 AFIX 23 H41M 2 0.274816 0.520433 -0.044758 11.00000 -1.20000 H41N 2 0.409570 0.528011 -0.021749 11.00000 -1.20000 AFIX 0 C417 1 0.254003 0.355263 -0.040021 11.00000 0.03439 0.02772 = 0.01395 0.00080 -0.00232 0.01185 AFIX 23 H41O 2 0.333378 0.352423 -0.053377 11.00000 -1.20000 H41P 2 0.201399 0.349968 -0.076116 11.00000 -1.20000 AFIX 0 C418 1 0.192023 0.272221 -0.018852 11.00000 0.02903 0.02417 = 0.01976 0.00178 -0.00465 0.00551 AFIX 23 H41Q 2 0.114350 0.277631 -0.004392 11.00000 -1.20000 H41R 2 0.170014 0.211107 -0.055259 11.00000 -1.20000 AFIX 0 C11 1 0.943105 0.915189 0.193587 11.00000 0.03161 0.02275 = 0.03769 0.00043 -0.00353 0.00684 C12 1 1.030499 0.925704 0.153620 11.00000 0.02798 0.03192 = 0.04066 0.00399 -0.00093 0.00864 AFIX 43 H12 2 1.094610 0.901678 0.155131 11.00000 -1.20000 AFIX 0 C13 1 1.026178 0.970173 0.111897 11.00000 0.03292 0.02877 = 0.03889 -0.00155 -0.00083 -0.00196 AFIX 43 H13 2 1.087147 0.976721 0.085099 11.00000 -1.20000 AFIX 0 C14 1 0.933412 1.005406 0.108793 11.00000 0.05562 0.01866 = 0.03661 0.00136 -0.00528 0.00595 AFIX 43 H14 2 0.929921 1.035740 0.079798 11.00000 -1.20000 AFIX 0 C15 1 0.846142 0.995984 0.148250 11.00000 0.05410 0.03211 = 0.04523 0.00134 0.00194 0.02734 AFIX 43 H15 2 0.782727 1.020729 0.146810 11.00000 -1.20000 AFIX 0 C16 1 0.850200 0.950804 0.189896 11.00000 0.04116 0.03548 = 0.03670 0.00093 0.00503 0.01880 AFIX 43 H16 2 0.788688 0.943958 0.216387 11.00000 -1.20000 AFIX 0 C17 1 0.945958 0.864364 0.238168 11.00000 0.03887 0.04096 = 0.05767 0.01857 -0.00594 0.00609 AFIX 137 H17A 2 0.927746 0.795481 0.214702 11.00000 -1.50000 H17B 2 0.884187 0.871465 0.265966 11.00000 -1.50000 H17C 2 1.027798 0.893049 0.262866 11.00000 -1.50000 AFIX 0 HKLF 4 REM /home/user/shelx/tmp/exp_2918_int1_a.res in P-1 REM wR2 = 0.1137, GooF = S = 1.036, Restrained GooF = 1.036 for all data REM R1 = 0.0461 for 14646 Fo > 4sig(Fo) and 0.0736 for all 19757 data REM 923 parameters refined using 0 restraints END WGHT 0.0546 0.3816 REM Highest difference peak 1.419, deepest hole -1.639, 1-sigma level 0.126 Q1 1 0.4955 0.7918 0.5803 11.00000 0.05 1.42 Q2 1 0.3503 0.4187 0.1422 11.00000 0.05 1.33 Q3 1 0.3972 0.6993 0.6028 11.00000 0.05 1.31 Q4 1 0.4383 0.5177 0.1185 11.00000 0.05 1.27 Q5 1 0.3859 0.7526 0.5876 11.00000 0.05 1.25 Q6 1 0.5205 0.7420 0.5971 11.00000 0.05 1.23 Q7 1 0.4569 0.4634 0.1313 11.00000 0.05 1.23 Q8 1 0.3197 0.4762 0.1225 11.00000 0.05 1.21 ; _shelx_res_checksum 80811 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 Cu1 Cu 0.500000 1.000000 0.500000 0.01421(11) Uani 1 2 d S . P . . N101 N 0.3852(2) 1.06578(18) 0.53046(11) 0.0156(5) Uani 1 1 d . . . . . C101 C 0.2622(3) 1.0212(2) 0.53426(14) 0.0176(6) Uani 1 1 d . . . . . N102 N 0.1981(2) 0.92959(19) 0.51857(12) 0.0185(6) Uani 1 1 d . . . . . C102 C 0.2485(3) 0.8600(2) 0.49467(14) 0.0176(6) Uani 1 1 d . . . . . N103 N 0.3684(2) 0.87446(18) 0.48343(11) 0.0147(5) Uani 1 1 d . . . . . C103 C 0.1826(3) 0.7604(2) 0.48018(13) 0.0164(6) Uani 1 1 d . . . . . N104 N 0.4847(2) 0.76590(18) 0.44623(11) 0.0173(5) Uani 1 1 d . . . . . C104 C 0.0601(3) 0.7068(2) 0.48381(14) 0.0199(7) Uani 1 1 d . . . . . H104 H 0.003414 0.738453 0.496875 0.024 Uiso 1 1 calc R U . . . C105 C 0.0241(3) 0.6084(2) 0.46818(14) 0.0212(7) Uani 1 1 d . . . . . H105 H -0.058570 0.571693 0.469733 0.025 Uiso 1 1 calc R U . . . C106 C 0.1089(3) 0.5608(2) 0.44972(15) 0.0224(7) Uani 1 1 d . . . . . H106 H 0.082794 0.493036 0.440424 0.027 Uiso 1 1 calc R U . . . C107 C 0.2285(3) 0.6112(2) 0.44506(14) 0.0201(7) Uani 1 1 d . . . . . H107 H 0.284278 0.578657 0.432215 0.024 Uiso 1 1 calc R U . . . C108 C 0.2666(3) 0.7122(2) 0.45971(13) 0.0162(6) Uani 1 1 d . . . . . C109 C 0.3798(3) 0.7845(2) 0.46174(14) 0.0164(6) Uani 1 1 d . . . . . C110 C 0.5878(3) 0.8348(2) 0.44967(13) 0.0162(6) Uani 1 1 d . . . . . C111 C 0.6998(3) 0.8158(2) 0.43173(14) 0.0179(6) Uani 1 1 d . . . . . C112 C 0.7240(3) 0.7304(2) 0.41076(14) 0.0218(7) Uani 1 1 d . . . . . H112 H 0.661969 0.669814 0.405652 0.026 Uiso 1 1 calc R U . . . C113 C 0.8416(3) 0.7368(3) 0.39761(15) 0.0251(8) Uani 1 1 d . . . . . H113 H 0.859874 0.679455 0.382450 0.030 Uiso 1 1 calc R U . . . C114 C 0.9335(3) 0.8256(3) 0.40618(16) 0.0287(8) Uani 1 1 d . . . . . H114 H 1.013256 0.827927 0.396684 0.034 Uiso 1 1 calc R U . . . C115 C 0.9098(3) 0.9111(3) 0.42852(15) 0.0242(7) Uani 1 1 d . . . . . H115 H 0.972404 0.972034 0.435004 0.029 Uiso 1 1 calc R U . . . C116 C 0.7917(3) 0.9041(2) 0.44093(14) 0.0185(6) Uani 1 1 d . . . . . Cs2 Cs 0.44934(2) 0.74807(2) 0.59177(2) 0.02194(6) Uani 1 1 d . . . . . O201 O 0.6920(2) 0.85854(19) 0.74428(11) 0.0308(6) Uani 1 1 d . . . . . N201 N 0.7476(3) 0.8246(2) 0.61934(14) 0.0297(7) Uani 1 1 d . . . . . C201 C 0.8374(3) 0.8499(3) 0.67350(18) 0.0356(9) Uani 1 1 d . . . . . H20A H 0.880017 0.921097 0.691056 0.043 Uiso 1 1 calc R U . . . H20B H 0.900047 0.820839 0.659466 0.043 Uiso 1 1 calc R U . . . O202 O 0.4357(2) 0.80644(17) 0.76988(10) 0.0242(5) Uani 1 1 d . . . . . N202 N 0.2250(2) 0.7205(2) 0.67360(12) 0.0217(6) Uani 1 1 d . . . . . C202 C 0.7804(3) 0.8161(3) 0.72420(18) 0.0345(9) Uani 1 1 d . . . . . H20C H 0.740747 0.744660 0.707995 0.041 Uiso 1 1 calc R U . . . H20D H 0.844771 0.835657 0.759529 0.041 Uiso 1 1 calc R U . . . O203 O 0.5917(2) 0.6289(2) 0.59702(13) 0.0375(6) Uani 1 1 d . . . . . C203 C 0.6493(3) 0.8433(3) 0.79861(15) 0.0294(8) Uani 1 1 d . . . . . H20E H 0.716011 0.880301 0.834459 0.035 Uiso 1 1 calc R U . . . H20F H 0.622946 0.773746 0.792443 0.035 Uiso 1 1 calc R U . . . O204 O 0.3490(2) 0.56799(17) 0.62642(11) 0.0282(5) Uani 1 1 d . . . . . C204 C 0.5431(3) 0.8766(3) 0.81097(15) 0.0294(8) Uani 1 1 d . . . . . H20G H 0.528636 0.886551 0.854605 0.035 Uiso 1 1 calc R U . . . H20H H 0.562215 0.939054 0.804981 0.035 Uiso 1 1 calc R U . . . O205 O 0.5955(2) 0.95719(17) 0.63196(11) 0.0279(5) Uani 1 1 d . . . . . C205 C 0.3363(3) 0.8402(3) 0.77749(14) 0.0244(7) Uani 1 1 d . . . . . H20I H 0.352880 0.894589 0.762418 0.029 Uiso 1 1 calc R U . . . H20J H 0.327278 0.863919 0.822133 0.029 Uiso 1 1 calc R U . . . O206 O 0.3538(2) 0.89748(17) 0.65850(11) 0.0267(5) Uani 1 1 d . . . . . C206 C 0.2200(3) 0.7588(3) 0.74117(15) 0.0261(7) Uani 1 1 d . . . . . H20K H 0.203673 0.705630 0.757353 0.031 Uiso 1 1 calc R U . . . H20L H 0.150497 0.782065 0.747838 0.031 Uiso 1 1 calc R U . . . C207 C 0.7496(4) 0.7407(3) 0.56685(18) 0.0362(9) Uani 1 1 d . . . . . H20M H 0.834166 0.755131 0.555961 0.043 Uiso 1 1 calc R U . . . H20N H 0.694741 0.731714 0.530402 0.043 Uiso 1 1 calc R U . . . C208 C 0.7107(4) 0.6468(3) 0.57854(18) 0.0390(10) Uani 1 1 d . . . . . H20O H 0.708649 0.593135 0.540183 0.047 Uiso 1 1 calc R U . . . H20P H 0.769980 0.651582 0.611710 0.047 Uiso 1 1 calc R U . . . C209 C 0.5353(4) 0.5390(3) 0.60548(17) 0.0346(9) Uani 1 1 d . . . . . H20Q H 0.598874 0.520169 0.621072 0.042 Uiso 1 1 calc R U . . . H20R H 0.491066 0.487685 0.565255 0.042 Uiso 1 1 calc R U . . . C210 C 0.4467(4) 0.5502(3) 0.65148(17) 0.0327(9) Uani 1 1 d . . . . . H21A H 0.413232 0.490513 0.661173 0.039 Uiso 1 1 calc R U . . . H21B H 0.490093 0.604753 0.690609 0.039 Uiso 1 1 calc R U . . . C211 C 0.2552(3) 0.5685(3) 0.66603(17) 0.0314(8) Uani 1 1 d . . . . . H21C H 0.293704 0.605509 0.709955 0.038 Uiso 1 1 calc R U . . . H21D H 0.205929 0.501331 0.662129 0.038 Uiso 1 1 calc R U . . . C212 C 0.1726(3) 0.6142(3) 0.64778(16) 0.0301(8) Uani 1 1 d . . . . . H21E H 0.157498 0.592086 0.601802 0.036 Uiso 1 1 calc R U . . . H21F H 0.092361 0.591801 0.662436 0.036 Uiso 1 1 calc R U . . . C213 C 0.7661(3) 0.9078(3) 0.60011(19) 0.0354(9) Uani 1 1 d . . . . . H21G H 0.720169 0.884236 0.557896 0.043 Uiso 1 1 calc R U . . . H21H H 0.854585 0.937146 0.597509 0.043 Uiso 1 1 calc R U . . . C214 C 0.7253(3) 0.9858(3) 0.64347(19) 0.0348(9) Uani 1 1 d . . . . . H21I H 0.750724 0.996498 0.687299 0.042 Uiso 1 1 calc R U . . . H21J H 0.765203 1.047413 0.636694 0.042 Uiso 1 1 calc R U . . . C215 C 0.5503(4) 1.0219(3) 0.67620(17) 0.0328(9) Uani 1 1 d . . . . . H21K H 0.593309 1.088668 0.677499 0.039 Uiso 1 1 calc R U . . . H21L H 0.567029 1.020774 0.718143 0.039 Uiso 1 1 calc R U . . . C216 C 0.4141(3) 0.9925(3) 0.65867(17) 0.0312(8) Uani 1 1 d . . . . . H21M H 0.383133 1.038220 0.688975 0.037 Uiso 1 1 calc R U . . . H21N H 0.397006 0.993974 0.616881 0.037 Uiso 1 1 calc R U . . . C217 C 0.2240(3) 0.8702(3) 0.65693(17) 0.0306(8) Uani 1 1 d . . . . . H21O H 0.190150 0.890508 0.626458 0.037 Uiso 1 1 calc R U . . . H21P H 0.204610 0.902382 0.698436 0.037 Uiso 1 1 calc R U . . . C218 C 0.1669(3) 0.7612(3) 0.63849(16) 0.0275(8) Uani 1 1 d . . . . . H21Q H 0.078918 0.743643 0.644019 0.033 Uiso 1 1 calc R U . . . H21R H 0.170592 0.730772 0.593691 0.033 Uiso 1 1 calc R U . . . Cu3 Cu 0.000000 0.500000 0.000000 0.01403(11) Uani 1 2 d S . P . . N301 N -0.0243(2) 0.44558(18) -0.09129(11) 0.0159(5) Uani 1 1 d . . . . . C301 C 0.0100(3) 0.4987(2) -0.12991(13) 0.0151(6) Uani 1 1 d . . . . . N302 N 0.0679(2) 0.59070(19) -0.11547(11) 0.0163(5) Uani 1 1 d . . . . . C302 C 0.1048(3) 0.6530(2) -0.05407(13) 0.0154(6) Uani 1 1 d . . . . . N303 N 0.0821(2) 0.63078(18) -0.00139(11) 0.0150(5) Uani 1 1 d . . . . . C303 C 0.1745(3) 0.7525(2) -0.03712(13) 0.0165(6) Uani 1 1 d . . . . . N304 N 0.1395(2) 0.72494(18) 0.11135(11) 0.0162(5) Uani 1 1 d . . . . . C304 C 0.2222(3) 0.8126(2) -0.07129(14) 0.0196(7) Uani 1 1 d . . . . . H304 H 0.203970 0.787591 -0.115417 0.023 Uiso 1 1 calc R U . . . C305 C 0.2955(3) 0.9080(2) -0.04006(15) 0.0238(7) Uani 1 1 d . . . . . H305 H 0.328116 0.948974 -0.062823 0.029 Uiso 1 1 calc R U . . . C306 C 0.3227(3) 0.9458(2) 0.02603(15) 0.0275(8) Uani 1 1 d . . . . . H306 H 0.375588 1.011319 0.046663 0.033 Uiso 1 1 calc R U . . . C307 C 0.2744(3) 0.8898(2) 0.06045(15) 0.0223(7) Uani 1 1 d . . . . . H307 H 0.292388 0.916392 0.104598 0.027 Uiso 1 1 calc R U . . . C308 C 0.1974(3) 0.7918(2) 0.02956(13) 0.0174(6) Uani 1 1 d . . . . . C309 C 0.1370(3) 0.7151(2) 0.04949(13) 0.0156(6) Uani 1 1 d . . . . . C310 C 0.0881(3) 0.6514(2) 0.12793(13) 0.0165(6) Uani 1 1 d . . . . . C311 C 0.0932(3) 0.6601(2) 0.19399(13) 0.0166(6) Uani 1 1 d . . . . . C312 C 0.1494(3) 0.7394(2) 0.24915(13) 0.0187(6) Uani 1 1 d . . . . . H312 H 0.193212 0.801991 0.248454 0.022 Uiso 1 1 calc R U . . . C313 C 0.1387(3) 0.7234(2) 0.30486(14) 0.0205(7) Uani 1 1 d . . . . . H313 H 0.177252 0.775725 0.342884 0.025 Uiso 1 1 calc R U . . . C314 C 0.0727(3) 0.6321(2) 0.30612(14) 0.0192(7) Uani 1 1 d . . . . . H314 H 0.065228 0.623542 0.344985 0.023 Uiso 1 1 calc R U . . . C315 C 0.0175(3) 0.5533(2) 0.25130(13) 0.0173(6) Uani 1 1 d . . . . . H315 H -0.027258 0.490864 0.252048 0.021 Uiso 1 1 calc R U . . . C316 C 0.0300(3) 0.5688(2) 0.19537(13) 0.0157(6) Uani 1 1 d . . . . . Cs4 Cs 0.38775(2) 0.46920(2) 0.12911(2) 0.01925(6) Uani 1 1 d . . . . . O401 O 0.2884(2) 0.52703(17) 0.24536(10) 0.0248(5) Uani 1 1 d . . . . . N401 N 0.5206(2) 0.6710(2) 0.22738(12) 0.0214(6) Uani 1 1 d . . . . . C401 C 0.4335(3) 0.6896(3) 0.27157(15) 0.0256(8) Uani 1 1 d . . . . . H40A H 0.369123 0.702159 0.251054 0.031 Uiso 1 1 calc R U . . . H40B H 0.478343 0.749063 0.307828 0.031 Uiso 1 1 calc R U . . . O402 O 0.19951(19) 0.31887(17) 0.16446(10) 0.0218(5) Uani 1 1 d . . . . . N402 N 0.2647(2) 0.2653(2) 0.03135(12) 0.0216(6) Uani 1 1 d . . . . . C402 C 0.3713(3) 0.6086(3) 0.29499(15) 0.0261(8) Uani 1 1 d . . . . . H40C H 0.434121 0.590002 0.311500 0.031 Uiso 1 1 calc R U . . . H40D H 0.325623 0.630992 0.329191 0.031 Uiso 1 1 calc R U . . . O403 O 0.6291(2) 0.51608(17) 0.20236(10) 0.0234(5) Uani 1 1 d . . . . . C403 C 0.2301(3) 0.4471(3) 0.26360(15) 0.0259(7) Uani 1 1 d . . . . . H40E H 0.187959 0.467303 0.299909 0.031 Uiso 1 1 calc R U . . . H40F H 0.292718 0.424627 0.276134 0.031 Uiso 1 1 calc R U . . . O404 O 0.5306(2) 0.33998(17) 0.08928(10) 0.0233(5) Uani 1 1 d . . . . . C404 C 0.1376(3) 0.3654(3) 0.21069(15) 0.0253(7) Uani 1 1 d . . . . . H40G H 0.082469 0.317724 0.226769 0.030 Uiso 1 1 calc R U . . . H40H H 0.086534 0.391069 0.191838 0.030 Uiso 1 1 calc R U . . . O405 O 0.4458(2) 0.64156(17) 0.09085(10) 0.0229(5) Uani 1 1 d . . . . . C405 C 0.1160(3) 0.2546(3) 0.10878(16) 0.0259(8) Uani 1 1 d . . . . . H40I H 0.080825 0.291711 0.091548 0.031 Uiso 1 1 calc R U . . . H40J H 0.047463 0.206092 0.118548 0.031 Uiso 1 1 calc R U . . . O406 O 0.2751(2) 0.44513(17) 0.00916(10) 0.0241(5) Uani 1 1 d . . . . . C406 C 0.1818(3) 0.2034(2) 0.06088(16) 0.0260(7) Uani 1 1 d . . . . . H40K H 0.230322 0.177735 0.081281 0.031 Uiso 1 1 calc R U . . . H40L H 0.119474 0.147616 0.028042 0.031 Uiso 1 1 calc R U . . . C407 C 0.6330(3) 0.6755(3) 0.26041(16) 0.0262(8) Uani 1 1 d . . . . . H40M H 0.610307 0.652083 0.295032 0.031 Uiso 1 1 calc R U . . . H40N H 0.689332 0.744017 0.278834 0.031 Uiso 1 1 calc R U . . . C408 C 0.7012(3) 0.6168(3) 0.21969(16) 0.0268(8) Uani 1 1 d . . . . . H40O H 0.715415 0.633459 0.181945 0.032 Uiso 1 1 calc R U . . . H40P H 0.782088 0.631797 0.242731 0.032 Uiso 1 1 calc R U . . . C409 C 0.6960(3) 0.4571(3) 0.17018(15) 0.0242(7) Uani 1 1 d . . . . . H40Q H 0.762909 0.462877 0.199830 0.029 Uiso 1 1 calc R U . . . H40R H 0.733757 0.480216 0.137451 0.029 Uiso 1 1 calc R U . . . C410 C 0.6122(3) 0.3531(3) 0.14109(15) 0.0264(8) Uani 1 1 d . . . . . H41A H 0.661797 0.311789 0.126968 0.032 Uiso 1 1 calc R U . . . H41B H 0.563745 0.333100 0.172362 0.032 Uiso 1 1 calc R U . . . C411 C 0.4597(3) 0.2404(2) 0.05664(16) 0.0254(7) Uani 1 1 d . . . . . H41C H 0.419162 0.210867 0.086314 0.030 Uiso 1 1 calc R U . . . H41D H 0.514461 0.206190 0.036922 0.030 Uiso 1 1 calc R U . . . C412 C 0.3625(3) 0.2287(3) 0.00689(15) 0.0259(7) Uani 1 1 d . . . . . H41E H 0.403685 0.263269 -0.020330 0.031 Uiso 1 1 calc R U . . . H41F H 0.323660 0.159188 -0.019186 0.031 Uiso 1 1 calc R U . . . C413 C 0.5520(3) 0.7402(2) 0.19518(16) 0.0271(8) Uani 1 1 d . . . . . H41G H 0.627095 0.738242 0.176096 0.033 Uiso 1 1 calc R U . . . H41H H 0.572107 0.806105 0.226470 0.033 Uiso 1 1 calc R U . . . C414 C 0.4525(3) 0.7230(3) 0.14487(16) 0.0280(8) Uani 1 1 d . . . . . H41I H 0.372109 0.710482 0.160570 0.034 Uiso 1 1 calc R U . . . H41J H 0.471270 0.781293 0.133755 0.034 Uiso 1 1 calc R U . . . C415 C 0.3434(3) 0.6179(3) 0.04519(15) 0.0239(7) Uani 1 1 d . . . . . H41K H 0.357237 0.671767 0.029888 0.029 Uiso 1 1 calc R U . . . H41L H 0.267173 0.609163 0.064645 0.029 Uiso 1 1 calc R U . . . C416 C 0.3283(3) 0.5261(3) -0.00889(15) 0.0242(7) Uani 1 1 d . . . . . H41M H 0.274816 0.520433 -0.044758 0.029 Uiso 1 1 calc R U . . . H41N H 0.409570 0.528011 -0.021749 0.029 Uiso 1 1 calc R U . . . C417 C 0.2540(3) 0.3553(3) -0.04002(15) 0.0271(8) Uani 1 1 d . . . . . H41O H 0.333378 0.352423 -0.053377 0.033 Uiso 1 1 calc R U . . . H41P H 0.201399 0.349968 -0.076116 0.033 Uiso 1 1 calc R U . . . C418 C 0.1920(3) 0.2722(3) -0.01885(15) 0.0272(8) Uani 1 1 d . . . . . H41Q H 0.114350 0.277631 -0.004392 0.033 Uiso 1 1 calc R U . . . H41R H 0.170014 0.211107 -0.055259 0.033 Uiso 1 1 calc R U . . . C11 C 0.9431(3) 0.9152(3) 0.19359(19) 0.0345(9) Uani 1 1 d . . . . . C12 C 1.0305(3) 0.9257(3) 0.15362(19) 0.0367(9) Uani 1 1 d . . . . . H12 H 1.094610 0.901678 0.155131 0.044 Uiso 1 1 calc R U . . . C13 C 1.0262(4) 0.9702(3) 0.11190(19) 0.0410(10) Uani 1 1 d . . . . . H13 H 1.087147 0.976721 0.085099 0.049 Uiso 1 1 calc R U . . . C14 C 0.9334(4) 1.0054(3) 0.10879(19) 0.0415(10) Uani 1 1 d . . . . . H14 H 0.929921 1.035740 0.079798 0.050 Uiso 1 1 calc R U . . . C15 C 0.8461(4) 0.9960(3) 0.1483(2) 0.0441(11) Uani 1 1 d . . . . . H15 H 0.782727 1.020729 0.146810 0.053 Uiso 1 1 calc R U . . . C16 C 0.8502(4) 0.9508(3) 0.18990(19) 0.0398(10) Uani 1 1 d . . . . . H16 H 0.788688 0.943958 0.216387 0.048 Uiso 1 1 calc R U . . . C17 C 0.9460(4) 0.8644(3) 0.2382(2) 0.0481(11) Uani 1 1 d . . . . . H17A H 0.927746 0.795481 0.214702 0.072 Uiso 1 1 calc R U . . . H17B H 0.884187 0.871465 0.265966 0.072 Uiso 1 1 calc R U . . . H17C H 1.027798 0.893049 0.262866 0.072 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 Cu1 0.0137(2) 0.0126(3) 0.0132(2) 0.0009(2) 0.00248(19) 0.0046(2) N101 0.0141(12) 0.0127(13) 0.0154(12) 0.0013(10) 0.0022(10) 0.0031(10) C101 0.0156(14) 0.0223(17) 0.0141(14) 0.0041(13) 0.0028(11) 0.0084(13) N102 0.0175(13) 0.0158(14) 0.0181(13) 0.0022(11) 0.0022(10) 0.0050(11) C102 0.0161(15) 0.0178(16) 0.0146(14) 0.0016(12) 0.0012(11) 0.0053(13) N103 0.0154(12) 0.0121(13) 0.0123(12) 0.0007(10) 0.0010(9) 0.0036(10) C103 0.0155(14) 0.0160(15) 0.0120(14) 0.0010(12) -0.0007(11) 0.0031(12) N104 0.0192(13) 0.0132(13) 0.0152(13) 0.0013(10) 0.0007(10) 0.0045(11) C104 0.0176(15) 0.0224(17) 0.0149(15) 0.0034(13) 0.0029(12) 0.0049(13) C105 0.0181(15) 0.0212(17) 0.0149(15) 0.0054(13) 0.0002(12) -0.0029(13) C106 0.0272(17) 0.0171(17) 0.0171(16) 0.0050(13) -0.0024(13) 0.0024(14) C107 0.0250(16) 0.0180(16) 0.0145(15) 0.0035(13) -0.0005(12) 0.0071(14) C108 0.0168(15) 0.0171(16) 0.0110(14) 0.0033(12) -0.0015(11) 0.0036(13) C109 0.0177(15) 0.0149(15) 0.0133(14) 0.0014(12) -0.0002(11) 0.0057(13) C110 0.0200(15) 0.0155(15) 0.0117(14) 0.0004(12) 0.0005(11) 0.0095(13) C111 0.0197(15) 0.0182(16) 0.0122(14) 0.0007(12) -0.0006(12) 0.0075(13) C112 0.0246(17) 0.0198(17) 0.0159(15) -0.0004(13) -0.0019(13) 0.0089(14) C113 0.0261(17) 0.0273(19) 0.0192(16) -0.0020(14) -0.0014(13) 0.0169(16) C114 0.0193(17) 0.033(2) 0.0277(18) -0.0006(16) 0.0045(14) 0.0144(16) C115 0.0199(16) 0.0215(18) 0.0243(17) -0.0009(14) 0.0027(13) 0.0086(14) C116 0.0175(15) 0.0186(16) 0.0157(15) 0.0006(12) 0.0012(12) 0.0078(13) Cs2 0.02443(11) 0.01906(11) 0.02078(11) 0.00479(8) 0.00281(8) 0.00843(9) O201 0.0316(14) 0.0383(16) 0.0274(13) 0.0162(12) 0.0035(11) 0.0143(12) N201 0.0244(15) 0.0385(19) 0.0270(16) 0.0116(14) 0.0067(12) 0.0124(14) C201 0.0218(18) 0.049(3) 0.038(2) 0.019(2) 0.0036(16) 0.0123(18) O202 0.0253(12) 0.0222(13) 0.0149(11) -0.0018(9) -0.0027(9) 0.0049(10) N202 0.0233(14) 0.0193(15) 0.0162(13) 0.0021(11) -0.0013(11) 0.0047(12) C202 0.030(2) 0.043(2) 0.034(2) 0.0156(18) 0.0004(16) 0.0154(18) O203 0.0393(15) 0.0317(16) 0.0476(17) 0.0142(13) 0.0102(13) 0.0204(13) C203 0.0269(18) 0.033(2) 0.0178(17) 0.0061(15) -0.0049(14) 0.0016(16) O204 0.0374(14) 0.0215(13) 0.0233(13) 0.0064(10) 0.0006(10) 0.0095(11) C204 0.0317(19) 0.029(2) 0.0136(16) -0.0020(14) -0.0057(14) 0.0046(16) O205 0.0286(13) 0.0215(13) 0.0254(13) 0.0037(10) 0.0009(10) 0.0040(11) C205 0.0309(18) 0.0293(19) 0.0119(15) 0.0041(14) 0.0059(13) 0.0127(16) O206 0.0327(13) 0.0230(13) 0.0277(13) 0.0097(11) 0.0076(10) 0.0135(11) C206 0.0253(17) 0.029(2) 0.0199(17) 0.0072(15) 0.0066(13) 0.0070(15) C207 0.035(2) 0.053(3) 0.028(2) 0.0152(19) 0.0136(16) 0.024(2) C208 0.043(2) 0.047(3) 0.031(2) 0.0061(19) 0.0097(17) 0.029(2) C209 0.049(2) 0.026(2) 0.029(2) 0.0030(16) 0.0011(17) 0.0206(19) C210 0.050(2) 0.0216(19) 0.0239(18) 0.0041(15) -0.0035(16) 0.0140(18) C211 0.041(2) 0.0221(19) 0.0261(19) 0.0099(15) 0.0064(16) 0.0046(17) C212 0.0283(19) 0.026(2) 0.0226(18) 0.0057(15) -0.0006(14) -0.0025(16) C213 0.0254(19) 0.046(3) 0.038(2) 0.025(2) 0.0076(16) 0.0060(18) C214 0.0286(19) 0.029(2) 0.041(2) 0.0153(18) -0.0024(17) 0.0012(17) C215 0.044(2) 0.0175(18) 0.0275(19) 0.0016(15) -0.0029(16) 0.0068(17) C216 0.046(2) 0.0227(19) 0.0261(19) 0.0072(15) 0.0043(16) 0.0151(17) C217 0.0304(19) 0.038(2) 0.0297(19) 0.0118(17) 0.0094(15) 0.0211(18) C218 0.0226(17) 0.038(2) 0.0221(17) 0.0101(16) 0.0009(14) 0.0125(16) Cu3 0.0175(3) 0.0124(3) 0.0079(2) -0.00080(19) 0.00050(19) 0.0049(2) N301 0.0193(13) 0.0116(13) 0.0113(12) -0.0004(10) -0.0006(10) 0.0036(11) C301 0.0159(14) 0.0165(15) 0.0112(14) 0.0025(12) 0.0001(11) 0.0064(12) N302 0.0192(13) 0.0178(14) 0.0100(12) 0.0016(10) 0.0014(10) 0.0077(11) C302 0.0165(14) 0.0128(15) 0.0133(14) 0.0005(11) 0.0003(11) 0.0054(12) N303 0.0187(13) 0.0143(13) 0.0085(11) -0.0009(10) 0.0006(9) 0.0069(11) C303 0.0189(15) 0.0162(15) 0.0115(14) 0.0010(12) 0.0002(11) 0.0068(13) N304 0.0206(13) 0.0143(13) 0.0103(12) 0.0005(10) 0.0016(10) 0.0061(11) C304 0.0258(17) 0.0167(16) 0.0121(14) 0.0016(12) -0.0006(12) 0.0065(14) C305 0.0330(19) 0.0145(16) 0.0193(16) 0.0051(13) 0.0045(14) 0.0042(14) C306 0.039(2) 0.0121(16) 0.0181(16) -0.0007(13) 0.0001(14) -0.0006(15) C307 0.0297(18) 0.0179(17) 0.0124(15) 0.0000(13) -0.0001(13) 0.0058(14) C308 0.0210(15) 0.0176(16) 0.0108(14) 0.0006(12) 0.0019(11) 0.0082(13) C309 0.0191(15) 0.0130(15) 0.0120(14) 0.0007(11) 0.0013(11) 0.0063(12) C310 0.0176(15) 0.0182(16) 0.0098(13) -0.0011(12) 0.0014(11) 0.0079(13) C311 0.0183(15) 0.0196(16) 0.0110(14) 0.0016(12) 0.0021(11) 0.0096(13) C312 0.0230(16) 0.0139(15) 0.0135(14) -0.0013(12) 0.0019(12) 0.0060(13) C313 0.0234(16) 0.0229(17) 0.0086(14) -0.0033(12) -0.0008(12) 0.0094(14) C314 0.0236(16) 0.0255(18) 0.0106(14) 0.0045(13) 0.0046(12) 0.0135(14) C315 0.0182(15) 0.0179(16) 0.0124(14) 0.0009(12) 0.0019(11) 0.0072(13) C316 0.0180(15) 0.0189(16) 0.0078(13) -0.0004(11) 0.0011(11) 0.0089(13) Cs4 0.02226(10) 0.01772(10) 0.01424(10) 0.00135(8) 0.00088(7) 0.00748(8) O401 0.0286(13) 0.0247(13) 0.0162(11) 0.0014(10) 0.0028(9) 0.0099(11) N401 0.0236(14) 0.0189(14) 0.0161(13) -0.0009(11) -0.0003(11) 0.0081(12) C401 0.0306(18) 0.0240(18) 0.0171(16) -0.0014(14) 0.0010(13) 0.0128(16) O402 0.0205(11) 0.0247(13) 0.0181(11) 0.0037(10) 0.0039(9) 0.0096(10) N402 0.0229(14) 0.0196(15) 0.0187(14) 0.0027(11) 0.0013(11) 0.0075(12) C402 0.0285(18) 0.0282(19) 0.0176(16) 0.0006(14) 0.0005(13) 0.0133(16) O403 0.0196(11) 0.0245(13) 0.0223(12) 0.0026(10) 0.0035(9) 0.0091(10) C403 0.0310(19) 0.031(2) 0.0196(17) 0.0095(15) 0.0094(14) 0.0153(16) O404 0.0268(12) 0.0220(13) 0.0197(12) 0.0040(10) -0.0008(9) 0.0109(10) C404 0.0244(17) 0.0251(19) 0.0243(17) 0.0043(14) 0.0057(13) 0.0110(15) O405 0.0237(12) 0.0230(13) 0.0206(12) 0.0035(10) 0.0019(9) 0.0111(10) C405 0.0189(16) 0.0222(18) 0.0262(18) 0.0016(14) 0.0000(13) 0.0019(14) O406 0.0286(13) 0.0214(13) 0.0153(11) 0.0019(10) 0.0008(9) 0.0053(11) C406 0.0309(19) 0.0191(18) 0.0214(17) 0.0025(14) 0.0021(14) 0.0061(15) C407 0.0244(17) 0.0258(19) 0.0206(17) 0.0008(14) -0.0012(13) 0.0070(15) C408 0.0221(17) 0.029(2) 0.0232(17) 0.0039(15) 0.0005(13) 0.0076(15) C409 0.0237(17) 0.033(2) 0.0189(16) 0.0069(14) 0.0031(13) 0.0170(16) C410 0.0288(18) 0.034(2) 0.0185(16) 0.0064(15) 0.0010(14) 0.0164(16) C411 0.0300(18) 0.0182(17) 0.0250(18) 0.0017(14) 0.0015(14) 0.0113(15) C412 0.0269(18) 0.0230(18) 0.0214(17) 0.0005(14) 0.0036(14) 0.0090(15) C413 0.035(2) 0.0158(17) 0.0238(18) 0.0014(14) 0.0031(14) 0.0072(15) C414 0.041(2) 0.0205(18) 0.0248(18) 0.0052(14) 0.0050(15) 0.0169(17) C415 0.0239(17) 0.0288(19) 0.0227(17) 0.0108(15) 0.0023(13) 0.0124(15) C416 0.0277(18) 0.0270(19) 0.0186(16) 0.0100(14) 0.0027(13) 0.0091(15) C417 0.0344(19) 0.0277(19) 0.0139(16) 0.0008(14) -0.0023(14) 0.0119(16) C418 0.0290(18) 0.0242(19) 0.0198(17) 0.0018(14) -0.0047(14) 0.0055(15) C11 0.032(2) 0.023(2) 0.038(2) 0.0004(16) -0.0035(17) 0.0068(16) C12 0.028(2) 0.032(2) 0.041(2) 0.0040(18) -0.0009(17) 0.0086(17) C13 0.033(2) 0.029(2) 0.039(2) -0.0016(18) -0.0008(17) -0.0020(18) C14 0.056(3) 0.019(2) 0.037(2) 0.0014(17) -0.005(2) 0.0060(19) C15 0.054(3) 0.032(2) 0.045(3) 0.0013(19) 0.002(2) 0.027(2) C16 0.041(2) 0.035(2) 0.037(2) 0.0009(18) 0.0050(18) 0.019(2) C17 0.039(2) 0.041(3) 0.058(3) 0.019(2) -0.006(2) 0.006(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 14 -17 -2 0.1708 -14 15 -16 0.1470 12 -19 8 0.1423 -7 22 -8 0.1428 9 -21 13 0.1291 -1 21 -11 0.1311 -10 16 -24 0.1387 5 -22 17 0.1157 1 19 -20 0.1094 0 -20 22 0.1074 9 9 -24 0.1295 1 5 -32 0.1764 -14 -1 15 0.1343 -14 16 -1 0.1434 -2 -16 -7 0.1966 -11 5 -21 0.2000 -5 -18 13 0.1180 3 19 -17 0.1131 -6 -15 22 0.1098 -10 -12 13 0.1255 -2 15 -30 0.1308 6 15 -22 0.1147 -3 -15 26 0.1244 -11 -8 19 0.1193 11 8 -19 0.1367 12 -5 21 0.3763 0 0 1 0.2921 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 N101 Cu1 N101 180.0 . 2_676 ? N101 Cu1 N103 90.16(10) . . ? N101 Cu1 N103 89.84(10) 2_676 . ? N101 Cu1 N103 89.84(10) . 2_676 ? N101 Cu1 N103 90.16(10) 2_676 2_676 ? N103 Cu1 N103 180.0 2_676 . ? C101 N101 Cu1 125.9(2) . . ? C101 N101 C110 108.2(2) . 2_676 ? C110 N101 Cu1 125.8(2) 2_676 . ? N101 C101 C116 108.9(3) . 2_676 ? N102 C101 N101 128.8(3) . . ? N102 C101 C116 122.3(3) . 2_676 ? C101 N102 C102 122.1(3) . . ? N102 C102 N103 127.2(3) . . ? N102 C102 C103 123.2(3) . . ? N103 C102 C103 109.6(3) . . ? C102 N103 Cu1 125.9(2) . . ? C102 N103 C109 107.5(3) . . ? C109 N103 Cu1 126.5(2) . . ? C102 C103 C104 133.1(3) . . ? C102 C103 C108 106.8(3) . . ? C104 C103 C108 120.1(3) . . ? C109 N104 Cs2 74.14(16) . . ? C110 N104 C109 121.7(3) . . ? C110 N104 Cs2 109.90(18) . . ? C103 C104 H104 120.5 . . ? C105 C104 C103 119.1(3) . . ? C105 C104 H104 120.5 . . ? C104 C105 H105 119.6 . . ? C104 C105 C106 120.8(3) . . ? C106 C105 H105 119.6 . . ? C105 C106 H106 119.4 . . ? C107 C106 C105 121.2(3) . . ? C107 C106 H106 119.4 . . ? C106 C107 H107 120.6 . . ? C106 C107 C108 118.8(3) . . ? C106 C107 Cs2 117.3(2) . . ? C108 C107 H107 120.6 . . ? C108 C107 Cs2 68.52(16) . . ? Cs2 C107 H107 84.8 . . ? C103 C108 Cs2 106.75(18) . . ? C107 C108 C103 119.9(3) . . ? C107 C108 Cs2 89.17(18) . . ? C109 C108 C103 106.4(3) . . ? C109 C108 C107 133.6(3) . . ? C109 C108 Cs2 74.55(16) . . ? N103 C109 C108 109.6(3) . . ? N103 C109 Cs2 104.42(18) . . ? N104 C109 N103 126.8(3) . . ? N104 C109 C108 123.5(3) . . ? N104 C109 Cs2 82.75(17) . . ? C108 C109 Cs2 81.67(17) . . ? N101 C110 C111 108.4(3) 2_676 . ? N104 C110 N101 129.2(3) . 2_676 ? N104 C110 C111 122.3(3) . . ? C112 C111 C110 131.8(3) . . ? C116 C111 C110 107.4(3) . . ? C116 C111 C112 120.7(3) . . ? C111 C112 H112 121.1 . . ? C113 C112 C111 117.8(3) . . ? C113 C112 H112 121.1 . . ? C112 C113 H113 119.3 . . ? C112 C113 C114 121.3(3) . . ? C114 C113 H113 119.3 . . ? C113 C114 H114 119.6 . . ? C113 C114 C115 120.8(3) . . ? C115 C114 H114 119.6 . . ? C114 C115 H115 121.2 . . ? C116 C115 C114 117.6(3) . . ? C116 C115 H115 121.2 . . ? C111 C116 C101 107.0(3) . 2_676 ? C111 C116 C115 121.7(3) . . ? C115 C116 C101 131.3(3) . 2_676 ? O203 Cs2 O204 56.58(7) . . ? O203 Cs2 O205 114.44(7) . . ? O205 Cs2 O204 148.03(6) . . ? O206 Cs2 O203 148.30(7) . . ? O206 Cs2 O204 112.41(7) . . ? O206 Cs2 O205 56.98(7) . . ? C202 O201 C203 111.6(3) . . ? C201 N201 Cs2 134.8(2) . . ? C207 N201 Cs2 91.1(2) . . ? C207 N201 C201 112.1(3) . . ? C207 N201 C213 110.7(3) . . ? C213 N201 Cs2 94.08(19) . . ? C213 N201 C201 111.3(3) . . ? N201 C201 H20A 108.9 . . ? N201 C201 H20B 108.9 . . ? N201 C201 C202 113.5(3) . . ? H20A C201 H20B 107.7 . . ? C202 C201 H20A 108.9 . . ? C202 C201 H20B 108.9 . . ? C205 O202 C204 110.8(3) . . ? C206 N202 Cs2 132.76(19) . . ? C212 N202 Cs2 97.28(19) . . ? C212 N202 C206 111.6(3) . . ? C218 N202 Cs2 88.84(19) . . ? C218 N202 C206 112.7(3) . . ? C218 N202 C212 110.8(3) . . ? O201 C202 C201 108.5(3) . . ? O201 C202 H20C 110.0 . . ? O201 C202 H20D 110.0 . . ? C201 C202 H20C 110.0 . . ? C201 C202 H20D 110.0 . . ? H20C C202 H20D 108.4 . . ? C208 O203 Cs2 121.5(2) . . ? C208 O203 C209 116.3(3) . . ? C209 O203 Cs2 120.9(2) . . ? O201 C203 H20E 110.1 . . ? O201 C203 H20F 110.1 . . ? O201 C203 C204 108.2(3) . . ? H20E C203 H20F 108.4 . . ? C204 C203 H20E 110.1 . . ? C204 C203 H20F 110.1 . . ? C210 O204 Cs2 110.5(2) . . ? C210 O204 C211 111.6(3) . . ? C211 O204 Cs2 114.74(19) . . ? O202 C204 C203 110.0(3) . . ? O202 C204 H20G 109.7 . . ? O202 C204 H20H 109.7 . . ? C203 C204 H20G 109.7 . . ? C203 C204 H20H 109.7 . . ? H20G C204 H20H 108.2 . . ? C214 O205 Cs2 117.1(2) . . ? C214 O205 C215 112.5(3) . . ? C215 O205 Cs2 117.4(2) . . ? O202 C205 H20I 109.8 . . ? O202 C205 H20J 109.8 . . ? O202 C205 C206 109.2(3) . . ? H20I C205 H20J 108.3 . . ? C206 C205 H20I 109.8 . . ? C206 C205 H20J 109.8 . . ? C216 O206 Cs2 118.1(2) . . ? C216 O206 C217 113.9(3) . . ? C217 O206 Cs2 117.9(2) . . ? N202 C206 C205 113.3(3) . . ? N202 C206 H20K 108.9 . . ? N202 C206 H20L 108.9 . . ? C205 C206 H20K 108.9 . . ? C205 C206 H20L 108.9 . . ? H20K C206 H20L 107.7 . . ? Cs2 C207 H20M 162.7 . . ? Cs2 C207 H20N 62.7 . . ? N201 C207 Cs2 64.73(17) . . ? N201 C207 H20M 108.5 . . ? N201 C207 H20N 108.5 . . ? N201 C207 C208 115.0(3) . . ? H20M C207 H20N 107.5 . . ? C208 C207 Cs2 88.6(2) . . ? C208 C207 H20M 108.5 . . ? C208 C207 H20N 108.5 . . ? Cs2 C208 H20O 119.4 . . ? Cs2 C208 H20P 129.7 . . ? O203 C208 Cs2 40.18(17) . . ? O203 C208 C207 108.2(3) . . ? O203 C208 H20O 110.1 . . ? O203 C208 H20P 110.1 . . ? C207 C208 Cs2 68.4(2) . . ? C207 C208 H20O 110.1 . . ? C207 C208 H20P 110.1 . . ? H20O C208 H20P 108.4 . . ? Cs2 C209 H20Q 146.4 . . ? Cs2 C209 H20R 99.4 . . ? O203 C209 Cs2 40.61(16) . . ? O203 C209 H20Q 109.9 . . ? O203 C209 H20R 109.9 . . ? O203 C209 C210 108.7(3) . . ? H20Q C209 H20R 108.3 . . ? C210 C209 Cs2 76.5(2) . . ? C210 C209 H20Q 109.9 . . ? C210 C209 H20R 109.9 . . ? Cs2 C210 H21A 158.6 . . ? Cs2 C210 H21B 84.3 . . ? O204 C210 Cs2 48.95(17) . . ? O204 C210 C209 109.8(3) . . ? O204 C210 H21A 109.7 . . ? O204 C210 H21B 109.7 . . ? C209 C210 Cs2 80.9(2) . . ? C209 C210 H21A 109.7 . . ? C209 C210 H21B 109.7 . . ? H21A C210 H21B 108.2 . . ? Cs2 C211 H21C 98.8 . . ? Cs2 C211 H21D 149.5 . . ? O204 C211 Cs2 45.66(15) . . ? O204 C211 H21C 109.7 . . ? O204 C211 H21D 109.7 . . ? O204 C211 C212 109.7(3) . . ? H21C C211 H21D 108.2 . . ? C212 C211 Cs2 72.7(2) . . ? C212 C211 H21C 109.7 . . ? C212 C211 H21D 109.7 . . ? Cs2 C212 H21E 70.8 . . ? Cs2 C212 H21F 165.7 . . ? N202 C212 Cs2 59.69(17) . . ? N202 C212 C211 112.9(3) . . ? N202 C212 H21E 109.0 . . ? N202 C212 H21F 109.0 . . ? C211 C212 Cs2 84.5(2) . . ? C211 C212 H21E 109.0 . . ? C211 C212 H21F 109.0 . . ? H21E C212 H21F 107.8 . . ? Cs2 C213 H21G 69.2 . . ? Cs2 C213 H21H 167.1 . . ? N201 C213 Cs2 62.31(17) . . ? N201 C213 H21G 108.7 . . ? N201 C213 H21H 108.7 . . ? N201 C213 C214 114.3(3) . . ? H21G C213 H21H 107.6 . . ? C214 C213 Cs2 84.0(2) . . ? C214 C213 H21G 108.7 . . ? C214 C213 H21H 108.7 . . ? Cs2 C214 H21I 102.9 . . ? Cs2 C214 H21J 145.4 . . ? O205 C214 Cs2 43.56(16) . . ? O205 C214 C213 110.0(3) . . ? O205 C214 H21I 109.7 . . ? O205 C214 H21J 109.7 . . ? C213 C214 Cs2 72.6(2) . . ? C213 C214 H21I 109.7 . . ? C213 C214 H21J 109.7 . . ? H21I C214 H21J 108.2 . . ? Cs2 C215 H21K 150.3 . . ? Cs2 C215 H21L 95.3 . . ? O205 C215 Cs2 43.29(16) . . ? O205 C215 H21K 109.7 . . ? O205 C215 H21L 109.7 . . ? O205 C215 C216 110.0(3) . . ? H21K C215 H21L 108.2 . . ? C216 C215 Cs2 77.78(19) . . ? C216 C215 H21K 109.7 . . ? C216 C215 H21L 109.7 . . ? Cs2 C216 H21M 151.2 . . ? Cs2 C216 H21N 92.7 . . ? O206 C216 Cs2 42.62(15) . . ? O206 C216 C215 108.8(3) . . ? O206 C216 H21M 109.9 . . ? O206 C216 H21N 109.9 . . ? C215 C216 Cs2 79.46(19) . . ? C215 C216 H21M 109.9 . . ? C215 C216 H21N 109.9 . . ? H21M C216 H21N 108.3 . . ? Cs2 C217 H21O 112.1 . . ? Cs2 C217 H21P 137.4 . . ? O206 C217 Cs2 42.78(15) . . ? O206 C217 H21O 109.9 . . ? O206 C217 H21P 109.9 . . ? O206 C217 C218 108.8(3) . . ? H21O C217 H21P 108.3 . . ? C218 C217 Cs2 68.24(18) . . ? C218 C217 H21O 109.9 . . ? C218 C217 H21P 109.9 . . ? Cs2 C218 H21Q 162.6 . . ? Cs2 C218 H21R 61.0 . . ? N202 C218 Cs2 66.60(17) . . ? N202 C218 C217 114.9(3) . . ? N202 C218 H21Q 108.5 . . ? N202 C218 H21R 108.5 . . ? C217 C218 Cs2 88.26(19) . . ? C217 C218 H21Q 108.5 . . ? C217 C218 H21R 108.5 . . ? H21Q C218 H21R 107.5 . . ? N301 Cu3 N301 180.0 . 2_565 ? N301 Cu3 N303 90.31(10) . . ? N301 Cu3 N303 90.31(10) 2_565 2_565 ? N301 Cu3 N303 89.69(10) 2_565 . ? N301 Cu3 N303 89.69(10) . 2_565 ? N303 Cu3 N303 180.0 2_565 . ? C301 N301 Cu3 125.4(2) . . ? C301 N301 C310 108.9(2) . 2_565 ? C310 N301 Cu3 125.4(2) 2_565 . ? N301 C301 C316 108.5(3) . 2_565 ? N302 C301 N301 129.5(3) . . ? N302 C301 C316 122.0(3) . 2_565 ? C301 N302 C302 121.5(3) . . ? N302 C302 C303 122.6(3) . . ? N303 C302 N302 127.6(3) . . ? N303 C302 C303 109.8(2) . . ? C302 N303 Cu3 125.54(19) . . ? C302 N303 C309 107.6(3) . . ? C309 N303 Cu3 126.7(2) . . ? C302 C303 C308 106.3(3) . . ? C304 C303 C302 133.6(3) . . ? C304 C303 C308 120.1(3) . . ? C310 N304 C309 121.6(3) . . ? C303 C304 H304 120.4 . . ? C305 C304 C303 119.2(3) . . ? C305 C304 H304 120.4 . . ? C304 C305 H305 119.7 . . ? C304 C305 C306 120.6(3) . . ? C306 C305 H305 119.7 . . ? C305 C306 H306 119.3 . . ? C307 C306 C305 121.4(3) . . ? C307 C306 H306 119.3 . . ? C306 C307 H307 120.4 . . ? C306 C307 C308 119.2(3) . . ? C308 C307 H307 120.4 . . ? C307 C308 C303 119.4(3) . . ? C309 C308 C303 106.3(3) . . ? C309 C308 C307 134.1(3) . . ? N303 C309 C308 109.9(3) . . ? N304 C309 N303 126.7(3) . . ? N304 C309 C308 123.3(3) . . ? N301 C310 C311 108.0(3) 2_565 . ? N304 C310 N301 129.7(3) . 2_565 ? N304 C310 C311 122.3(3) . . ? C312 C311 C310 131.6(3) . . ? C316 C311 C310 107.6(3) . . ? C316 C311 C312 120.8(3) . . ? C311 C312 H312 121.2 . . ? C313 C312 C311 117.7(3) . . ? C313 C312 H312 121.2 . . ? C312 C313 H313 119.3 . . ? C312 C313 C314 121.3(3) . . ? C314 C313 H313 119.3 . . ? C313 C314 H314 119.5 . . ? C315 C314 C313 121.0(3) . . ? C315 C314 H314 119.5 . . ? C314 C315 H315 121.1 . . ? C316 C315 C314 117.8(3) . . ? C316 C315 H315 121.1 . . ? C311 C316 C301 107.0(3) . 2_565 ? C311 C316 C315 121.4(3) . . ? C315 C316 C301 131.6(3) . 2_565 ? O401 Cs4 O402 60.47(6) . . ? O401 Cs4 O403 89.35(6) . . ? O401 Cs4 O404 129.50(6) . . ? O401 Cs4 O405 103.45(6) . . ? O402 Cs4 O403 106.89(6) . . ? O402 Cs4 O405 147.52(6) . . ? O403 Cs4 O405 100.47(6) . . ? O404 Cs4 O402 89.93(6) . . ? O404 Cs4 O403 59.31(6) . . ? O404 Cs4 O405 119.46(6) . . ? O406 Cs4 O401 124.50(6) . . ? O406 Cs4 O402 103.12(6) . . ? O406 Cs4 O403 143.09(7) . . ? O406 Cs4 O404 100.26(6) . . ? O406 Cs4 O405 60.83(6) . . ? C402 O401 Cs4 115.55(19) . . ? C403 O401 Cs4 111.59(18) . . ? C403 O401 C402 112.7(3) . . ? C401 N401 Cs4 106.65(18) . . ? C407 N401 Cs4 110.95(19) . . ? C407 N401 C401 110.1(3) . . ? C413 N401 Cs4 107.51(18) . . ? C413 N401 C401 111.3(3) . . ? C413 N401 C407 110.3(3) . . ? Cs4 C401 H40A 89.2 . . ? Cs4 C401 H40B 158.0 . . ? N401 C401 Cs4 51.24(14) . . ? N401 C401 H40A 108.5 . . ? N401 C401 H40B 108.5 . . ? N401 C401 C402 115.1(3) . . ? H40A C401 H40B 107.5 . . ? C402 C401 Cs4 78.33(17) . . ? C402 C401 H40A 108.5 . . ? C402 C401 H40B 108.5 . . ? C404 O402 Cs4 108.75(19) . . ? C404 O402 C405 110.9(2) . . ? C405 O402 Cs4 106.16(19) . . ? C406 N402 Cs4 108.60(18) . . ? C406 N402 C412 111.8(3) . . ? C406 N402 C418 109.5(3) . . ? C412 N402 Cs4 108.21(18) . . ? C418 N402 Cs4 107.89(19) . . ? C418 N402 C412 110.7(3) . . ? Cs4 C402 H40C 92.6 . . ? Cs4 C402 H40D 152.5 . . ? O401 C402 Cs4 44.42(14) . . ? O401 C402 C401 109.7(3) . . ? O401 C402 H40C 109.7 . . ? O401 C402 H40D 109.7 . . ? C401 C402 Cs4 78.46(17) . . ? C401 C402 H40C 109.7 . . ? C401 C402 H40D 109.7 . . ? H40C C402 H40D 108.2 . . ? C408 O403 Cs4 109.97(18) . . ? C408 O403 C409 111.2(3) . . ? C409 O403 Cs4 112.85(17) . . ? Cs4 C403 H40E 156.2 . . ? Cs4 C403 H40F 88.7 . . ? O401 C403 Cs4 47.45(14) . . ? O401 C403 H40E 109.6 . . ? O401 C403 H40F 109.6 . . ? O401 C403 C404 110.5(3) . . ? H40E C403 H40F 108.1 . . ? C404 C403 Cs4 79.00(19) . . ? C404 C403 H40E 109.6 . . ? C404 C403 H40F 109.6 . . ? C410 O404 Cs4 110.26(18) . . ? C411 O404 Cs4 115.54(17) . . ? C411 O404 C410 111.4(3) . . ? Cs4 C404 H40G 158.5 . . ? Cs4 C404 H40H 87.4 . . ? O402 C404 Cs4 49.79(16) . . ? O402 C404 C403 110.2(3) . . ? O402 C404 H40G 109.6 . . ? O402 C404 H40H 109.6 . . ? C403 C404 Cs4 77.40(19) . . ? C403 C404 H40G 109.6 . . ? C403 C404 H40H 109.6 . . ? H40G C404 H40H 108.1 . . ? C414 O405 Cs4 107.64(19) . . ? C414 O405 C415 110.5(2) . . ? C415 O405 Cs4 105.18(18) . . ? Cs4 C405 H40I 78.7 . . ? Cs4 C405 H40J 160.9 . . ? O402 C405 Cs4 51.74(15) . . ? O402 C405 H40I 109.6 . . ? O402 C405 H40J 109.6 . . ? O402 C405 C406 110.4(3) . . ? H40I C405 H40J 108.1 . . ? C406 C405 Cs4 83.74(19) . . ? C406 C405 H40I 109.6 . . ? C406 C405 H40J 109.6 . . ? C416 O406 Cs4 113.59(17) . . ? C416 O406 C417 112.9(3) . . ? C417 O406 Cs4 116.63(19) . . ? Cs4 C406 H40K 98.2 . . ? Cs4 C406 H40L 151.5 . . ? N402 C406 Cs4 49.83(15) . . ? N402 C406 C405 114.3(3) . . ? N402 C406 H40K 108.7 . . ? N402 C406 H40L 108.7 . . ? C405 C406 Cs4 72.89(18) . . ? C405 C406 H40K 108.7 . . ? C405 C406 H40L 108.7 . . ? H40K C406 H40L 107.6 . . ? Cs4 C407 H40M 98.9 . . ? Cs4 C407 H40N 150.2 . . ? N401 C407 Cs4 48.05(15) . . ? N401 C407 H40M 108.7 . . ? N401 C407 H40N 108.7 . . ? N401 C407 C408 114.3(3) . . ? H40M C407 H40N 107.6 . . ? C408 C407 Cs4 74.29(17) . . ? C408 C407 H40M 108.7 . . ? C408 C407 H40N 108.7 . . ? Cs4 C408 H40O 81.9 . . ? Cs4 C408 H40P 158.7 . . ? O403 C408 Cs4 48.91(14) . . ? O403 C408 C407 109.0(3) . . ? O403 C408 H40O 109.9 . . ? O403 C408 H40P 109.9 . . ? C407 C408 Cs4 82.67(18) . . ? C407 C408 H40O 109.9 . . ? C407 C408 H40P 109.9 . . ? H40O C408 H40P 108.3 . . ? Cs4 C409 H40Q 153.2 . . ? Cs4 C409 H40R 93.9 . . ? O403 C409 Cs4 46.70(13) . . ? O403 C409 H40Q 109.5 . . ? O403 C409 H40R 109.5 . . ? O403 C409 C410 110.7(3) . . ? H40Q C409 H40R 108.1 . . ? C410 C409 Cs4 75.85(17) . . ? C410 C409 H40Q 109.5 . . ? C410 C409 H40R 109.5 . . ? Cs4 C410 H41A 158.1 . . ? Cs4 C410 H41B 84.9 . . ? O404 C410 Cs4 48.59(14) . . ? O404 C410 C409 110.4(3) . . ? O404 C410 H41A 109.6 . . ? O404 C410 H41B 109.6 . . ? C409 C410 Cs4 81.12(18) . . ? C409 C410 H41A 109.6 . . ? C409 C410 H41B 109.6 . . ? H41A C410 H41B 108.1 . . ? Cs4 C411 H41C 93.6 . . ? Cs4 C411 H41D 152.1 . . ? O404 C411 Cs4 44.77(14) . . ? O404 C411 H41C 109.5 . . ? O404 C411 H41D 109.5 . . ? O404 C411 C412 110.6(3) . . ? H41C C411 H41D 108.1 . . ? C412 C411 Cs4 77.99(17) . . ? C412 C411 H41C 109.5 . . ? C412 C411 H41D 109.5 . . ? Cs4 C412 H41E 89.5 . . ? Cs4 C412 H41F 157.1 . . ? N402 C412 Cs4 50.04(14) . . ? N402 C412 C411 114.6(3) . . ? N402 C412 H41E 108.6 . . ? N402 C412 H41F 108.6 . . ? C411 C412 Cs4 78.92(17) . . ? C411 C412 H41E 108.6 . . ? C411 C412 H41F 108.6 . . ? H41E C412 H41F 107.6 . . ? Cs4 C413 H41G 94.2 . . ? Cs4 C413 H41H 154.7 . . ? N401 C413 Cs4 50.72(14) . . ? N401 C413 H41G 108.5 . . ? N401 C413 H41H 108.5 . . ? N401 C413 C414 115.3(3) . . ? H41G C413 H41H 107.5 . . ? C414 C413 Cs4 75.39(18) . . ? C414 C413 H41G 108.5 . . ? C414 C413 H41H 108.5 . . ? Cs4 C414 H41I 82.0 . . ? Cs4 C414 H41J 160.3 . . ? O405 C414 Cs4 50.64(15) . . ? O405 C414 C413 109.8(3) . . ? O405 C414 H41I 109.7 . . ? O405 C414 H41J 109.7 . . ? C413 C414 Cs4 81.16(19) . . ? C413 C414 H41I 109.7 . . ? C413 C414 H41J 109.7 . . ? H41I C414 H41J 108.2 . . ? Cs4 C415 H41K 161.9 . . ? Cs4 C415 H41L 81.9 . . ? O405 C415 Cs4 52.42(15) . . ? O405 C415 H41K 109.5 . . ? O405 C415 H41L 109.5 . . ? O405 C415 C416 110.6(3) . . ? H41K C415 H41L 108.1 . . ? C416 C415 Cs4 79.90(19) . . ? C416 C415 H41K 109.5 . . ? C416 C415 H41L 109.5 . . ? Cs4 C416 H41M 153.3 . . ? Cs4 C416 H41N 93.0 . . ? O406 C416 Cs4 45.83(13) . . ? O406 C416 C415 109.4(3) . . ? O406 C416 H41M 109.8 . . ? O406 C416 H41N 109.8 . . ? C415 C416 Cs4 76.36(18) . . ? C415 C416 H41M 109.8 . . ? C415 C416 H41N 109.8 . . ? H41M C416 H41N 108.2 . . ? Cs4 C417 H41O 92.6 . . ? Cs4 C417 H41P 151.7 . . ? O406 C417 Cs4 43.55(14) . . ? O406 C417 H41O 109.6 . . ? O406 C417 H41P 109.6 . . ? O406 C417 C418 110.3(3) . . ? H41O C417 H41P 108.1 . . ? C418 C417 Cs4 79.81(17) . . ? C418 C417 H41O 109.6 . . ? C418 C417 H41P 109.6 . . ? Cs4 C418 H41Q 93.0 . . ? Cs4 C418 H41R 155.2 . . ? N402 C418 Cs4 50.29(15) . . ? N402 C418 C417 115.9(3) . . ? N402 C418 H41Q 108.3 . . ? N402 C418 H41R 108.3 . . ? C417 C418 Cs4 77.16(17) . . ? C417 C418 H41Q 108.3 . . ? C417 C418 H41R 108.3 . . ? H41Q C418 H41R 107.4 . . ? C12 C11 C16 117.8(4) . . ? C12 C11 C17 121.4(4) . . ? C16 C11 C17 120.8(4) . . ? C11 C12 H12 119.3 . . ? C13 C12 C11 121.4(4) . . ? C13 C12 H12 119.3 . . ? C12 C13 H13 119.9 . . ? C12 C13 C14 120.3(4) . . ? C14 C13 H13 119.9 . . ? C13 C14 H14 120.4 . . ? C15 C14 C13 119.2(4) . . ? C15 C14 H14 120.4 . . ? C14 C15 H15 119.8 . . ? C14 C15 C16 120.5(4) . . ? C16 C15 H15 119.8 . . ? C11 C16 H16 119.5 . . ? C15 C16 C11 120.9(4) . . ? C15 C16 H16 119.5 . . ? C11 C17 H17A 109.5 . . ? C11 C17 H17B 109.5 . . ? C11 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? 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 Cu1 N101 1.957(2) . ? Cu1 N101 1.957(2) 2_676 ? Cu1 N103 1.958(3) . ? Cu1 N103 1.958(3) 2_676 ? N101 C101 1.387(4) . ? N101 C110 1.393(4) 2_676 ? C101 N102 1.298(4) . ? C101 C116 1.470(4) 2_676 ? N102 C102 1.374(4) . ? C102 N103 1.382(4) . ? C102 C103 1.409(4) . ? N103 C109 1.388(4) . ? C103 C104 1.413(4) . ? C103 C108 1.426(4) . ? N104 C109 1.375(4) . ? N104 C110 1.299(4) . ? N104 Cs2 3.476(3) . ? C104 H104 0.9500 . ? C104 C105 1.374(5) . ? C105 H105 0.9500 . ? C105 C106 1.421(5) . ? C106 H106 0.9500 . ? C106 C107 1.378(5) . ? C107 H107 0.9500 . ? C107 C108 1.412(4) . ? C107 Cs2 3.718(3) . ? C108 C109 1.410(4) . ? C108 Cs2 3.460(3) . ? C109 Cs2 3.371(3) . ? C110 C111 1.470(4) . ? C111 C112 1.394(4) . ? C111 C116 1.384(4) . ? C112 H112 0.9500 . ? C112 C113 1.386(5) . ? C113 H113 0.9500 . ? C113 C114 1.392(5) . ? C114 H114 0.9500 . ? C114 C115 1.394(5) . ? C115 H115 0.9500 . ? C115 C116 1.386(4) . ? Cs2 O203 2.923(3) . ? Cs2 O204 3.057(3) . ? Cs2 O205 2.952(2) . ? Cs2 O206 2.919(2) . ? O201 C202 1.412(4) . ? O201 C203 1.418(4) . ? N201 C201 1.471(4) . ? N201 C207 1.468(5) . ? N201 C213 1.469(5) . ? C201 H20A 0.9900 . ? C201 H20B 0.9900 . ? C201 C202 1.513(5) . ? O202 C204 1.420(4) . ? O202 C205 1.419(4) . ? N202 C206 1.479(4) . ? N202 C212 1.469(4) . ? N202 C218 1.468(4) . ? C202 H20C 0.9900 . ? C202 H20D 0.9900 . ? O203 C208 1.421(5) . ? O203 C209 1.426(5) . ? C203 H20E 0.9900 . ? C203 H20F 0.9900 . ? C203 C204 1.496(5) . ? O204 C210 1.420(4) . ? O204 C211 1.434(4) . ? C204 H20G 0.9900 . ? C204 H20H 0.9900 . ? O205 C214 1.418(4) . ? O205 C215 1.426(4) . ? C205 H20I 0.9900 . ? C205 H20J 0.9900 . ? C205 C206 1.503(5) . ? O206 C216 1.420(4) . ? O206 C217 1.424(4) . ? C206 H20K 0.9900 . ? C206 H20L 0.9900 . ? C207 H20M 0.9900 . ? C207 H20N 0.9900 . ? C207 C208 1.509(6) . ? C208 H20O 0.9900 . ? C208 H20P 0.9900 . ? C209 H20Q 0.9900 . ? C209 H20R 0.9900 . ? C209 C210 1.499(5) . ? C210 H21A 0.9900 . ? C210 H21B 0.9900 . ? C211 H21C 0.9900 . ? C211 H21D 0.9900 . ? C211 C212 1.511(5) . ? C212 H21E 0.9900 . ? C212 H21F 0.9900 . ? C213 H21G 0.9900 . ? C213 H21H 0.9900 . ? C213 C214 1.522(6) . ? C214 H21I 0.9900 . ? C214 H21J 0.9900 . ? C215 H21K 0.9900 . ? C215 H21L 0.9900 . ? C215 C216 1.505(5) . ? C216 H21M 0.9900 . ? C216 H21N 0.9900 . ? C217 H21O 0.9900 . ? C217 H21P 0.9900 . ? C217 C218 1.515(5) . ? C218 H21Q 0.9900 . ? C218 H21R 0.9900 . ? Cu3 N301 1.962(2) . ? Cu3 N301 1.962(2) 2_565 ? Cu3 N303 1.967(3) . ? Cu3 N303 1.967(3) 2_565 ? N301 C301 1.390(4) . ? N301 C310 1.395(4) 2_565 ? C301 N302 1.294(4) . ? C301 C316 1.480(4) 2_565 ? N302 C302 1.384(4) . ? C302 N303 1.377(4) . ? C302 C303 1.409(4) . ? N303 C309 1.381(4) . ? C303 C304 1.407(5) . ? C303 C308 1.433(4) . ? N304 C309 1.380(4) . ? N304 C310 1.296(4) . ? C304 H304 0.9500 . ? C304 C305 1.376(4) . ? C305 H305 0.9500 . ? C305 C306 1.423(4) . ? C306 H306 0.9500 . ? C306 C307 1.367(5) . ? C307 H307 0.9500 . ? C307 C308 1.415(4) . ? C308 C309 1.404(4) . ? C310 C311 1.480(4) . ? C311 C312 1.401(4) . ? C311 C316 1.387(4) . ? C312 H312 0.9500 . ? C312 C313 1.388(4) . ? C313 H313 0.9500 . ? C313 C314 1.393(5) . ? C314 H314 0.9500 . ? C314 C315 1.391(4) . ? C315 H315 0.9500 . ? C315 C316 1.390(4) . ? Cs4 O401 2.916(2) . ? Cs4 O402 2.986(2) . ? Cs4 O403 2.991(2) . ? Cs4 O404 2.972(2) . ? Cs4 O405 2.996(2) . ? Cs4 O406 2.893(2) . ? O401 C402 1.427(4) . ? O401 C403 1.416(4) . ? N401 C401 1.478(4) . ? N401 C407 1.475(4) . ? N401 C413 1.466(5) . ? C401 H40A 0.9900 . ? C401 H40B 0.9900 . ? C401 C402 1.512(5) . ? O402 C404 1.431(4) . ? O402 C405 1.431(4) . ? N402 C406 1.473(4) . ? N402 C412 1.481(4) . ? N402 C418 1.480(4) . ? C402 H40C 0.9900 . ? C402 H40D 0.9900 . ? O403 C408 1.430(4) . ? O403 C409 1.436(4) . ? C403 H40E 0.9900 . ? C403 H40F 0.9900 . ? C403 C404 1.510(5) . ? O404 C410 1.430(4) . ? O404 C411 1.422(4) . ? C404 H40G 0.9900 . ? C404 H40H 0.9900 . ? O405 C414 1.434(4) . ? O405 C415 1.440(4) . ? C405 H40I 0.9900 . ? C405 H40J 0.9900 . ? C405 C406 1.516(5) . ? O406 C416 1.418(4) . ? O406 C417 1.423(4) . ? C406 H40K 0.9900 . ? C406 H40L 0.9900 . ? C407 H40M 0.9900 . ? C407 H40N 0.9900 . ? C407 C408 1.517(5) . ? C408 H40O 0.9900 . ? C408 H40P 0.9900 . ? C409 H40Q 0.9900 . ? C409 H40R 0.9900 . ? C409 C410 1.500(5) . ? C410 H41A 0.9900 . ? C410 H41B 0.9900 . ? C411 H41C 0.9900 . ? C411 H41D 0.9900 . ? C411 C412 1.522(4) . ? C412 H41E 0.9900 . ? C412 H41F 0.9900 . ? C413 H41G 0.9900 . ? C413 H41H 0.9900 . ? C413 C414 1.518(5) . ? C414 H41I 0.9900 . ? C414 H41J 0.9900 . ? C415 H41K 0.9900 . ? C415 H41L 0.9900 . ? C415 C416 1.511(5) . ? C416 H41M 0.9900 . ? C416 H41N 0.9900 . ? C417 H41O 0.9900 . ? C417 H41P 0.9900 . ? C417 C418 1.506(5) . ? C418 H41Q 0.9900 . ? C418 H41R 0.9900 . ? C11 C12 1.388(6) . ? C11 C16 1.391(5) . ? C11 C17 1.505(6) . ? C12 H12 0.9500 . ? C12 C13 1.375(6) . ? C13 H13 0.9500 . ? C13 C14 1.383(6) . ? C14 H14 0.9500 . ? C14 C15 1.378(6) . ? C15 H15 0.9500 . ? C15 C16 1.381(6) . ? C16 H16 0.9500 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? 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 Cu1 N101 C101 N102 -0.6(5) . . . . ? Cu1 N101 C101 C116 -179.6(2) . . . 2_676 ? Cu1 N103 C109 N104 -1.8(4) . . . . ? Cu1 N103 C109 C108 176.07(19) . . . . ? Cu1 N103 C109 Cs2 89.9(2) . . . . ? N101 C101 N102 C102 0.4(5) . . . . ? N101 C110 C111 C112 177.8(3) 2_676 . . . ? N101 C110 C111 C116 -0.2(3) 2_676 . . . ? C101 N102 C102 N103 -0.5(5) . . . . ? C101 N102 C102 C103 176.7(3) . . . . ? N102 C102 N103 Cu1 0.9(4) . . . . ? N102 C102 N103 C109 177.6(3) . . . . ? N102 C102 C103 C104 1.3(5) . . . . ? N102 C102 C103 C108 -177.1(3) . . . . ? C102 N103 C109 N104 -178.4(3) . . . . ? C102 N103 C109 C108 -0.6(3) . . . . ? C102 N103 C109 Cs2 -86.7(2) . . . . ? C102 C103 C104 C105 -177.4(3) . . . . ? C102 C103 C108 C107 176.5(3) . . . . ? C102 C103 C108 C109 -0.8(3) . . . . ? C102 C103 C108 Cs2 77.5(2) . . . . ? N103 C102 C103 C104 178.9(3) . . . . ? N103 C102 C103 C108 0.5(3) . . . . ? C103 C102 N103 Cu1 -176.6(2) . . . . ? C103 C102 N103 C109 0.0(3) . . . . ? C103 C104 C105 C106 1.2(5) . . . . ? C103 C108 C109 N103 0.9(3) . . . . ? C103 C108 C109 N104 178.8(3) . . . . ? C103 C108 C109 Cs2 103.3(2) . . . . ? N104 C110 C111 C112 -2.1(5) . . . . ? N104 C110 C111 C116 179.9(3) . . . . ? C104 C103 C108 C107 -2.1(4) . . . . ? C104 C103 C108 C109 -179.5(3) . . . . ? C104 C103 C108 Cs2 -101.1(3) . . . . ? C104 C105 C106 C107 -2.0(5) . . . . ? C105 C106 C107 C108 0.7(5) . . . . ? C105 C106 C107 Cs2 80.0(3) . . . . ? C106 C107 C108 C103 1.3(4) . . . . ? C106 C107 C108 C109 177.8(3) . . . . ? C106 C107 C108 Cs2 110.2(3) . . . . ? C107 C108 C109 N103 -175.9(3) . . . . ? C107 C108 C109 N104 2.0(5) . . . . ? C107 C108 C109 Cs2 -73.5(3) . . . . ? C108 C103 C104 C105 0.9(4) . . . . ? C109 N104 C110 N101 1.8(5) . . . 2_676 ? C109 N104 C110 C111 -178.4(3) . . . . ? C110 N101 C101 N102 177.6(3) 2_676 . . . ? C110 N101 C101 C116 -1.3(3) 2_676 . . 2_676 ? C110 N104 C109 N103 -1.3(5) . . . . ? C110 N104 C109 C108 -178.9(3) . . . . ? C110 N104 C109 Cs2 -103.9(3) . . . . ? C110 C111 C112 C113 -179.8(3) . . . . ? C110 C111 C116 C101 1.0(3) . . . 2_676 ? C110 C111 C116 C115 179.7(3) . . . . ? C111 C112 C113 C114 1.3(5) . . . . ? C112 C111 C116 C101 -177.3(3) . . . 2_676 ? C112 C111 C116 C115 1.4(5) . . . . ? C112 C113 C114 C115 0.2(5) . . . . ? C113 C114 C115 C116 -0.9(5) . . . . ? C114 C115 C116 C101 178.4(3) . . . 2_676 ? C114 C115 C116 C111 0.1(5) . . . . ? C116 C101 N102 C102 179.2(3) 2_676 . . . ? C116 C111 C112 C113 -2.1(5) . . . . ? Cs2 N104 C109 N103 102.6(3) . . . . ? Cs2 N104 C109 C108 -75.0(3) . . . . ? Cs2 N104 C110 N101 -81.4(3) . . . 2_676 ? Cs2 N104 C110 C111 98.4(3) . . . . ? Cs2 C107 C108 C103 -108.9(3) . . . . ? Cs2 C107 C108 C109 67.6(3) . . . . ? Cs2 C108 C109 N103 -102.4(2) . . . . ? Cs2 C108 C109 N104 75.5(3) . . . . ? Cs2 N201 C201 C202 13.7(5) . . . . ? Cs2 N201 C207 C208 -75.5(3) . . . . ? Cs2 N201 C213 C214 68.5(3) . . . . ? Cs2 N202 C206 C205 13.3(4) . . . . ? Cs2 N202 C212 C211 68.4(3) . . . . ? Cs2 N202 C218 C217 -76.2(3) . . . . ? Cs2 O203 C208 C207 8.1(4) . . . . ? Cs2 O203 C209 C210 -39.4(4) . . . . ? Cs2 O204 C210 C209 -57.5(3) . . . . ? Cs2 O204 C211 C212 37.7(3) . . . . ? Cs2 O205 C214 C213 32.4(4) . . . . ? Cs2 O205 C215 C216 -44.3(4) . . . . ? Cs2 O206 C216 C215 -49.0(3) . . . . ? Cs2 O206 C217 C218 19.1(3) . . . . ? Cs2 C207 C208 O203 -5.6(3) . . . . ? Cs2 C209 C210 O204 40.1(2) . . . . ? Cs2 C211 C212 N202 -53.8(2) . . . . ? Cs2 C213 C214 O205 -22.8(3) . . . . ? Cs2 C215 C216 O206 31.3(2) . . . . ? Cs2 C217 C218 N202 63.1(2) . . . . ? O201 C203 C204 O202 77.3(4) . . . . ? N201 C201 C202 O201 -59.1(4) . . . . ? N201 C207 C208 Cs2 61.1(3) . . . . ? N201 C207 C208 O203 55.6(4) . . . . ? N201 C213 C214 Cs2 -55.9(3) . . . . ? N201 C213 C214 O205 -78.7(4) . . . . ? C201 N201 C207 Cs2 140.3(3) . . . . ? C201 N201 C207 C208 64.7(4) . . . . ? C201 N201 C213 Cs2 -141.8(3) . . . . ? C201 N201 C213 C214 -73.3(4) . . . . ? O202 C205 C206 N202 -60.7(4) . . . . ? C202 O201 C203 C204 -171.4(3) . . . . ? O203 C209 C210 Cs2 25.1(2) . . . . ? O203 C209 C210 O204 65.2(4) . . . . ? C203 O201 C202 C201 -170.2(3) . . . . ? O204 C211 C212 Cs2 -27.2(2) . . . . ? O204 C211 C212 N202 -81.0(4) . . . . ? C204 O202 C205 C206 -170.9(3) . . . . ? O205 C215 C216 Cs2 29.3(3) . . . . ? O205 C215 C216 O206 60.7(4) . . . . ? C205 O202 C204 C203 -175.3(3) . . . . ? O206 C217 C218 Cs2 -13.8(2) . . . . ? O206 C217 C218 N202 49.3(4) . . . . ? C206 N202 C212 Cs2 -141.9(3) . . . . ? C206 N202 C212 C211 -73.5(4) . . . . ? C206 N202 C218 Cs2 136.7(3) . . . . ? C206 N202 C218 C217 60.5(4) . . . . ? C207 N201 C201 C202 -102.0(4) . . . . ? C207 N201 C213 Cs2 92.8(2) . . . . ? C207 N201 C213 C214 161.3(3) . . . . ? C208 O203 C209 Cs2 -167.3(4) . . . . ? C208 O203 C209 C210 153.4(3) . . . . ? C209 O203 C208 Cs2 167.2(4) . . . . ? C209 O203 C208 C207 175.3(3) . . . . ? C210 O204 C211 Cs2 126.7(3) . . . . ? C210 O204 C211 C212 164.4(3) . . . . ? C211 O204 C210 Cs2 -129.0(3) . . . . ? C211 O204 C210 C209 173.6(3) . . . . ? C212 N202 C206 C205 136.8(3) . . . . ? C212 N202 C218 Cs2 -97.3(2) . . . . ? C212 N202 C218 C217 -173.6(3) . . . . ? C213 N201 C201 C202 133.3(4) . . . . ? C213 N201 C207 Cs2 -94.8(2) . . . . ? C213 N201 C207 C208 -170.3(3) . . . . ? C214 O205 C215 Cs2 -140.3(3) . . . . ? C214 O205 C215 C216 175.4(3) . . . . ? C215 O205 C214 Cs2 140.4(3) . . . . ? C215 O205 C214 C213 172.8(3) . . . . ? C216 O206 C217 Cs2 144.9(3) . . . . ? C216 O206 C217 C218 164.0(3) . . . . ? C217 O206 C216 Cs2 -144.8(3) . . . . ? C217 O206 C216 C215 166.1(3) . . . . ? C218 N202 C206 C205 -97.7(3) . . . . ? C218 N202 C212 Cs2 91.5(2) . . . . ? C218 N202 C212 C211 160.0(3) . . . . ? Cu3 N301 C301 N302 3.4(4) . . . . ? Cu3 N301 C301 C316 -177.17(18) . . . 2_565 ? Cu3 N303 C309 N304 -3.6(4) . . . . ? Cu3 N303 C309 C308 173.5(2) . . . . ? N301 C301 N302 C302 -0.7(5) . . . . ? N301 C310 C311 C312 177.4(3) 2_565 . . . ? N301 C310 C311 C316 -1.4(3) 2_565 . . . ? C301 N302 C302 N303 -3.8(5) . . . . ? C301 N302 C302 C303 176.0(3) . . . . ? N302 C302 N303 Cu3 4.9(4) . . . . ? N302 C302 N303 C309 179.6(3) . . . . ? N302 C302 C303 C304 0.1(5) . . . . ? N302 C302 C303 C308 -178.4(3) . . . . ? C302 N303 C309 N304 -178.3(3) . . . . ? C302 N303 C309 C308 -1.1(3) . . . . ? C302 C303 C304 C305 -175.4(3) . . . . ? C302 C303 C308 C307 174.9(3) . . . . ? C302 C303 C308 C309 -2.0(3) . . . . ? N303 C302 C303 C304 180.0(3) . . . . ? N303 C302 C303 C308 1.4(3) . . . . ? C303 C302 N303 Cu3 -174.93(19) . . . . ? C303 C302 N303 C309 -0.2(3) . . . . ? C303 C304 C305 C306 -0.1(5) . . . . ? C303 C308 C309 N303 1.9(3) . . . . ? C303 C308 C309 N304 179.2(3) . . . . ? N304 C310 C311 C312 -1.1(5) . . . . ? N304 C310 C311 C316 -179.8(3) . . . . ? C304 C303 C308 C307 -3.9(4) . . . . ? C304 C303 C308 C309 179.2(3) . . . . ? C304 C305 C306 C307 -2.0(5) . . . . ? C305 C306 C307 C308 1.1(5) . . . . ? C306 C307 C308 C303 1.8(5) . . . . ? C306 C307 C308 C309 177.7(3) . . . . ? C307 C308 C309 N303 -174.3(3) . . . . ? C307 C308 C309 N304 3.0(5) . . . . ? C308 C303 C304 C305 3.0(5) . . . . ? C309 N304 C310 N301 -0.1(5) . . . 2_565 ? C309 N304 C310 C311 178.0(3) . . . . ? C310 N301 C301 N302 178.4(3) 2_565 . . . ? C310 N301 C301 C316 -2.2(3) 2_565 . . 2_565 ? C310 N304 C309 N303 0.5(5) . . . . ? C310 N304 C309 C308 -176.3(3) . . . . ? C310 C311 C312 C313 -179.0(3) . . . . ? C310 C311 C316 C301 2.7(3) . . . 2_565 ? C310 C311 C316 C315 -179.4(3) . . . . ? C311 C312 C313 C314 -1.2(4) . . . . ? C312 C311 C316 C301 -176.2(3) . . . 2_565 ? C312 C311 C316 C315 1.6(5) . . . . ? C312 C313 C314 C315 1.5(5) . . . . ? C313 C314 C315 C316 -0.3(4) . . . . ? C314 C315 C316 C301 176.0(3) . . . 2_565 ? C314 C315 C316 C311 -1.3(4) . . . . ? C316 C301 N302 C302 180.0(3) 2_565 . . . ? C316 C311 C312 C313 -0.4(4) . . . . ? Cs4 O401 C402 C401 48.0(3) . . . . ? Cs4 O401 C403 C404 -51.8(3) . . . . ? Cs4 N401 C401 C402 48.5(3) . . . . ? Cs4 N401 C407 C408 36.4(4) . . . . ? Cs4 N401 C413 C414 41.7(3) . . . . ? Cs4 C401 C402 O401 -32.0(2) . . . . ? Cs4 O402 C404 C403 -52.1(3) . . . . ? Cs4 O402 C405 C406 63.8(3) . . . . ? Cs4 N402 C406 C405 36.6(3) . . . . ? Cs4 N402 C412 C411 48.7(3) . . . . ? Cs4 N402 C418 C417 43.6(3) . . . . ? Cs4 O403 C408 C407 61.4(3) . . . . ? Cs4 O403 C409 C410 -44.4(3) . . . . ? Cs4 C403 C404 O402 38.1(2) . . . . ? Cs4 O404 C410 C409 -56.8(3) . . . . ? Cs4 O404 C411 C412 46.0(3) . . . . ? Cs4 O405 C414 C413 59.6(3) . . . . ? Cs4 O405 C415 C416 -58.3(3) . . . . ? Cs4 C405 C406 N402 -28.5(2) . . . . ? Cs4 O406 C416 C415 -46.3(3) . . . . ? Cs4 O406 C417 C418 48.4(3) . . . . ? Cs4 C407 C408 O403 -41.8(2) . . . . ? Cs4 C409 C410 O404 39.5(2) . . . . ? Cs4 C411 C412 N402 -36.0(2) . . . . ? Cs4 C413 C414 O405 -42.4(2) . . . . ? Cs4 C415 C416 O406 32.2(2) . . . . ? Cs4 C417 C418 N402 -33.0(3) . . . . ? O401 C403 C404 Cs4 36.1(2) . . . . ? O401 C403 C404 O402 74.2(4) . . . . ? N401 C401 C402 Cs4 -36.6(2) . . . . ? N401 C401 C402 O401 -68.6(3) . . . . ? N401 C407 C408 Cs4 -27.3(3) . . . . ? N401 C407 C408 O403 -69.1(4) . . . . ? N401 C413 C414 Cs4 -32.2(2) . . . . ? N401 C413 C414 O405 -74.6(4) . . . . ? C401 N401 C407 Cs4 117.8(3) . . . . ? C401 N401 C407 C408 154.2(3) . . . . ? C401 N401 C413 Cs4 -116.5(3) . . . . ? C401 N401 C413 C414 -74.8(3) . . . . ? O402 C405 C406 Cs4 -45.1(2) . . . . ? O402 C405 C406 N402 -73.6(4) . . . . ? C402 O401 C403 Cs4 -131.9(3) . . . . ? C402 O401 C403 C404 176.3(3) . . . . ? O403 C409 C410 Cs4 31.7(2) . . . . ? O403 C409 C410 O404 71.2(3) . . . . ? C403 O401 C402 Cs4 129.9(3) . . . . ? C403 O401 C402 C401 177.9(3) . . . . ? O404 C411 C412 Cs4 -31.2(2) . . . . ? O404 C411 C412 N402 -67.1(4) . . . . ? C404 O402 C405 Cs4 118.0(3) . . . . ? C404 O402 C405 C406 -178.3(3) . . . . ? O405 C415 C416 Cs4 43.2(2) . . . . ? O405 C415 C416 O406 75.5(3) . . . . ? C405 O402 C404 Cs4 -116.4(3) . . . . ? C405 O402 C404 C403 -168.5(3) . . . . ? O406 C417 C418 Cs4 -31.6(2) . . . . ? O406 C417 C418 N402 -64.5(4) . . . . ? C406 N402 C412 Cs4 -119.6(3) . . . . ? C406 N402 C412 C411 -70.8(4) . . . . ? C406 N402 C418 Cs4 118.0(3) . . . . ? C406 N402 C418 C417 161.6(3) . . . . ? C407 N401 C401 Cs4 -120.4(3) . . . . ? C407 N401 C401 C402 -72.0(3) . . . . ? C407 N401 C413 Cs4 121.1(3) . . . . ? C407 N401 C413 C414 162.8(3) . . . . ? C408 O403 C409 Cs4 -124.1(3) . . . . ? C408 O403 C409 C410 -168.5(3) . . . . ? C409 O403 C408 Cs4 125.7(3) . . . . ? C409 O403 C408 C407 -172.9(3) . . . . ? C410 O404 C411 Cs4 126.9(3) . . . . ? C410 O404 C411 C412 172.9(3) . . . . ? C411 O404 C410 Cs4 -129.7(3) . . . . ? C411 O404 C410 C409 173.4(3) . . . . ? C412 N402 C406 Cs4 119.3(3) . . . . ? C412 N402 C406 C405 155.9(3) . . . . ? C412 N402 C418 Cs4 -118.3(3) . . . . ? C412 N402 C418 C417 -74.7(4) . . . . ? C413 N401 C401 Cs4 117.0(3) . . . . ? C413 N401 C401 C402 165.4(3) . . . . ? C413 N401 C407 Cs4 -119.0(3) . . . . ? C413 N401 C407 C408 -82.6(4) . . . . ? C414 O405 C415 Cs4 -115.9(3) . . . . ? C414 O405 C415 C416 -174.2(3) . . . . ? C415 O405 C414 Cs4 114.3(3) . . . . ? C415 O405 C414 C413 173.9(3) . . . . ? C416 O406 C417 Cs4 134.3(3) . . . . ? C416 O406 C417 C418 -177.3(3) . . . . ? C417 O406 C416 Cs4 -135.7(3) . . . . ? C417 O406 C416 C415 178.0(3) . . . . ? C418 N402 C406 Cs4 -117.6(3) . . . . ? C418 N402 C406 C405 -81.0(3) . . . . ? C418 N402 C412 Cs4 118.1(3) . . . . ? C418 N402 C412 C411 166.8(3) . . . . ? C11 C12 C13 C14 -0.2(6) . . . . ? C12 C11 C16 C15 -0.7(6) . . . . ? C12 C13 C14 C15 0.4(6) . . . . ? C13 C14 C15 C16 -0.8(6) . . . . ? C14 C15 C16 C11 0.9(6) . . . . ? C16 C11 C12 C13 0.3(6) . . . . ? C17 C11 C12 C13 178.5(4) . . . . ? C17 C11 C16 C15 -178.9(4) . . . . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 13.8459 -16.5294 -1.5009 -0.8805 0.2128 -0.4236 -13.7216 14.5617 -15.8560 0.5192 0.0387 0.8538 12.4576 -19.3091 7.6666 -0.8432 -0.0648 -0.5337 -6.6057 22.0397 -7.7303 0.9038 0.3734 0.2093 9.2440 -21.3014 13.0233 -0.8138 -0.3355 -0.4744 -0.5931 21.1261 -10.5280 0.7607 0.6491 -0.0090 -10.0040 15.9468 -23.6023 0.4206 0.3564 0.8343 4.6410 -21.6386 17.3911 -0.7143 -0.6085 -0.3458 1.3076 19.3641 -19.8426 0.5179 0.8437 0.1409 0.2126 -19.5164 22.0542 -0.5046 -0.8214 -0.2660 9.1824 8.9720 -23.9856 -0.0780 0.9969 -0.0090 0.5719 5.3037 -32.3110 -0.2850 0.6929 0.6623 -14.2784 -0.5475 15.3416 0.3588 -0.8652 0.3501 -14.4409 16.2240 -1.2525 0.8295 -0.1983 0.5221 -1.6887 -16.4288 -7.1765 -0.8132 -0.3353 0.4757 -11.4699 4.9146 -21.2102 -0.0082 -0.0041 1.0000 -4.7359 -17.7887 13.4486 -0.5166 -0.8415 0.1578 2.8588 18.8728 -17.2129 0.5228 0.8524 0.0089 -6.2272 -14.6847 21.8501 -0.2339 -0.9722 -0.0090 -9.7755 -12.1317 13.3888 -0.2214 -0.9172 0.3312 -2.1677 14.6284 -30.1943 0.1820 0.7624 0.6210 6.2272 14.6847 -21.8501 0.2339 0.9722 0.0090 -3.4859 -15.4195 26.0170 -0.2270 -0.9457 -0.2326 -11.2993 -7.7453 19.1437 0.0758 -0.9745 0.2111 11.4871 7.6037 -18.6110 -0.0754 0.9700 -0.2310 11.6066 -5.1041 21.0334 -0.0042 0.0083 -1.0000 0.0002 0.0002 0.9975 0.0158 -0.0168 -0.0236