#------------------------------------------------------------------------------ #$Date: 2025-01-23 01:09:21 +0200 (Thu, 23 Jan 2025) $ #$Revision: 297424 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/37/1573738.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_1573738 loop_ _publ_author_name 'Das, Saikat' 'Sakai, Jin' 'Nakatani, Riki' 'Kondo, Ayumu' 'Tomioka, Rina' 'Das, Subhabrata' 'Takahashi, Shuntaro' 'Kawawaki, Tokuhisa' 'Biswas, Sourav' 'Negishi, Yuichi' _publ_section_title ; Tunable structural rearrangement in Cu cluster assemblies through linker and solvent alterations ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC07730J _journal_year 2025 _chemical_formula_moiety 'C3.048 H3.714 Cu0.476 F0.571 N0.19 O0.381 S0.286, 0.095(H), 0.162[CHCl3]' _chemical_formula_sum 'C3.21 H3.97 Cl0.49 Cu0.48 F0.57 N0.19 O0.38 S0.29' _chemical_formula_weight 118.92 _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 2024-09-25 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2024-11-05 deposited with the CCDC. 2025-01-22 downloaded from the CCDC. ; _cell_angle_alpha 82.041(3) _cell_angle_beta 82.058(3) _cell_angle_gamma 75.543(3) _cell_formula_units_Z 21 _cell_length_a 13.4577(14) _cell_length_b 13.9427(13) _cell_length_c 13.9994(14) _cell_measurement_reflns_used 3372 _cell_measurement_temperature 273.15 _cell_measurement_theta_max 21.59 _cell_measurement_theta_min 2.23 _cell_volume 2504.4(4) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL n/a (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 273.15 _diffrn_measured_fraction_theta_full 0.981 _diffrn_measured_fraction_theta_max 0.981 _diffrn_measurement_device_type 'D8 Quest' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0596 _diffrn_reflns_av_unetI/netI 0.0772 _diffrn_reflns_Laue_measured_fraction_full 0.981 _diffrn_reflns_Laue_measured_fraction_max 0.981 _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 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 16723 _diffrn_reflns_point_group_measured_fraction_full 0.981 _diffrn_reflns_point_group_measured_fraction_max 0.981 _diffrn_reflns_theta_full 22.212 _diffrn_reflns_theta_max 22.212 _diffrn_reflns_theta_min 2.000 _exptl_absorpt_coefficient_mu 2.545 _exptl_absorpt_correction_T_max 0.7448 _exptl_absorpt_correction_T_min 0.5474 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0911 before and 0.0543 after correction. The Ratio of minimum to maximum transmission is 0.7350. The \l/2 correction factor is Not present. ; _exptl_crystal_colour Yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.656 _exptl_crystal_description block _exptl_crystal_F_000 1248 _refine_diff_density_max 1.904 _refine_diff_density_min -1.857 _refine_diff_density_rms 0.122 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 478 _refine_ls_number_reflns 6182 _refine_ls_number_restraints 7 _refine_ls_restrained_S_all 1.215 _refine_ls_R_factor_all 0.0981 _refine_ls_R_factor_gt 0.0681 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0881P)^2^+14.2246P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1717 _refine_ls_wR_factor_ref 0.1916 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4250 _reflns_number_total 6182 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc07730j2.cif _cod_data_source_block Cu10-dpb _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_crystal_colour_primary' value 'Yellow' was changed to 'yellow' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas ; _cod_database_code 1573738 _shelx_shelxl_version_number 2019/2 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances Cu03-S07 2.25 with sigma of 0.005 C01B-C01J 1.54 with sigma of 0.01 C01B-C01H 1.54 with sigma of 0.005 C01H-C01B 1.541 with sigma of 0.0001 C01F-C01B 1.541 with sigma of 0.0001 3. Rigid body (RIGU) restrains S07, Cu03 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001 Cu03, S07 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001 4.a Aromatic/amide H refined with riding coordinates: C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L), C00O(H00O), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C019(H019) 4.b Idealised Me refined as rotating group: C012(H01A,H01B,H01C), C014(H01D,H01E,H01F), C015(H01G,H01H,H01I), C01A(H01J, H01K,H01L), C01C(H01M,H01N,H01O), C01E(H01P,H01Q,H01R), C01F(H01S,H01T,H01U), C01H(H01V,H01W,H01X), C01J(H01Y,H,HA) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 240718_js_cuagtppa_90k_0m_a_a.res in P-1 240718_js_cuagtppa_90k_0m_a.res created by SHELXL-2019/2 at 16:24:35 on 25-Sep-2024 REM Old TITL 240718_js_cuagtppa_90k_0m_a_a.res in P-1 REM SHELXT solution in P-1: R1 0.225, Rweak 0.007, Alpha 0.073 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C36 Cl3 Cu5 F6 N7 CELL 0.71073 13.4577 13.9427 13.9994 82.041 82.058 75.543 ZERR 21 0.0014 0.0013 0.0014 0.003 0.003 0.003 LATT 1 SFAC C H Cl Cu F N O S UNIT 67.368 83.37 10.29 9.996 11.991 3.99 8.001 6.006 RIGU 0.0001 0.0001 S07 Cu03 RIGU 0.0001 0.0001 Cu03 S07 DFIX 2.25 0.005 Cu03 S07 DFIX 1.54 0.01 C01B C01J DFIX 1.54 0.005 C01B C01H DFIX 1.541 0.0001 C01H C01B DFIX 1.541 0.0001 C01F C01B L.S. 50 PLAN 26 TEMP 0 CONF BOND list 4 MORE -1 BOND $H ABIN fmap 2 acta REM REM REM WGHT 0.088100 14.224600 FVAR 0.39802 CU01 4 0.605778 0.434734 0.513623 11.00000 0.06652 0.03093 = 0.02809 -0.01234 0.00890 -0.01396 CU02 4 0.363826 0.645318 0.662072 11.00000 0.05568 0.03388 = 0.03370 -0.02026 0.01650 -0.00815 CU03 4 0.419204 0.389428 0.594929 11.00000 0.09017 0.03791 = 0.03052 -0.01324 0.01322 -0.02937 CU04 4 0.602772 0.474946 0.690171 11.00000 0.06398 0.05823 = 0.03695 -0.01854 0.00724 -0.01694 CU05 4 0.416458 0.286153 0.447187 11.00000 0.08743 0.04591 = 0.03991 -0.02629 0.01977 -0.03541 S06 8 0.433930 0.487030 0.706038 11.00000 0.05821 0.03270 = 0.02029 -0.01165 0.01210 -0.00968 S07 8 0.568436 0.300287 0.488085 11.00000 0.08446 0.03103 = 0.02720 -0.01350 0.02021 -0.02375 S08 8 0.669576 0.550905 0.552891 11.00000 0.06359 0.04404 = 0.03424 -0.01438 0.01075 -0.01889 O009 7 0.358459 0.184338 0.552147 11.00000 0.12917 0.05362 = 0.05016 -0.02425 0.03043 -0.05283 O00A 7 0.347646 0.281165 0.669038 11.00000 0.10282 0.04866 = 0.03967 -0.01267 0.02653 -0.03334 N00B 6 0.265065 0.741127 0.742087 11.00000 0.04785 0.04783 = 0.04261 -0.02380 0.03052 -0.01753 N00C 6 0.419557 0.218693 0.328273 11.00000 0.07590 0.03548 = 0.04108 -0.02120 0.01874 -0.02652 O00D 7 0.689451 0.387632 0.787719 11.00000 0.10952 0.05589 = 0.06691 -0.00277 -0.00121 -0.02119 O00E 7 0.717052 0.513098 0.849373 11.00000 0.09409 0.06582 = 0.05888 -0.01290 0.01708 -0.02221 F00F 5 0.323144 0.117566 0.790611 11.00000 0.23114 0.09777 = 0.06607 0.01031 0.02570 -0.08108 C00G 1 0.133648 0.871015 0.868572 11.00000 0.05072 0.03690 = 0.03546 -0.00761 0.00785 -0.01132 C00H 1 0.234028 0.876567 0.838301 11.00000 0.03902 0.03153 = 0.04249 -0.01193 0.01905 -0.01054 AFIX 43 H00H 2 0.260546 0.923655 0.860956 11.00000 -1.20000 AFIX 0 C00I 1 0.065077 0.937831 0.936686 11.00000 0.05262 0.02550 = 0.03679 -0.01949 0.02274 -0.00660 C00J 1 0.295016 0.814299 0.775806 11.00000 0.05985 0.02728 = 0.04350 -0.02123 0.02674 -0.01402 AFIX 43 H00J 2 0.361311 0.822685 0.755099 11.00000 -1.20000 AFIX 0 C00K 1 0.167609 0.736262 0.769470 11.00000 0.07578 0.02929 = 0.05277 -0.02975 0.01785 -0.01473 AFIX 43 H00K 2 0.143107 0.688519 0.745619 11.00000 -1.20000 AFIX 0 C00L 1 0.419107 0.264809 0.238748 11.00000 0.05524 0.02734 = 0.04837 -0.01089 -0.00356 -0.01206 AFIX 43 H00L 2 0.406171 0.333990 0.231227 11.00000 -1.20000 AFIX 0 C00M 1 0.478633 0.054258 0.079342 11.00000 0.09743 0.03456 = 0.02633 -0.00880 0.01328 -0.02902 C00N 1 0.453542 0.113289 0.164933 11.00000 0.07255 0.03990 = 0.03068 -0.01384 0.00124 -0.02522 C00O 1 0.436726 0.216376 0.155484 11.00000 0.08166 0.03404 = 0.03451 -0.01871 0.00697 -0.01330 AFIX 43 H00O 2 0.437241 0.252453 0.094419 11.00000 -1.20000 AFIX 0 F00P 5 0.832203 0.386548 0.976204 11.00000 0.16446 0.14649 = 0.07651 -0.02176 -0.04517 -0.01463 F00Q 5 0.284398 0.055106 0.677448 11.00000 0.28440 0.07865 = 0.09666 -0.03011 0.08549 -0.11457 F00R 5 0.186654 0.182258 0.733538 11.00000 0.13499 0.10060 = 0.18562 -0.00647 0.08997 -0.04635 C00S 1 0.101942 0.797076 0.830267 11.00000 0.03738 0.05188 = 0.07405 -0.02558 0.02159 -0.01308 AFIX 43 H00S 2 0.034742 0.789601 0.846827 11.00000 -1.20000 AFIX 0 C00T 1 0.441063 -0.029556 0.082798 11.00000 0.09744 0.03390 = 0.03874 -0.01414 -0.00032 -0.02358 AFIX 43 H00T 2 0.400426 -0.049412 0.137587 11.00000 -1.20000 AFIX 0 C00U 1 0.437364 0.118317 0.336584 11.00000 0.11142 0.04833 = 0.02885 -0.01141 0.01085 -0.04164 AFIX 43 H00U 2 0.439154 0.084004 0.398453 11.00000 -1.20000 AFIX 0 C00V 1 -0.008756 0.902901 1.002340 11.00000 0.07334 0.03423 = 0.05692 -0.02072 0.03467 -0.01953 AFIX 43 H00V 2 -0.013774 0.837274 1.004649 11.00000 -1.20000 AFIX 0 C00W 1 0.535167 0.084534 -0.002740 11.00000 0.10920 0.02960 = 0.04493 -0.01557 0.00325 -0.02606 AFIX 43 H00W 2 0.558257 0.142519 -0.005579 11.00000 -1.20000 AFIX 0 C00X 1 0.074835 1.034244 0.935694 11.00000 0.06291 0.03986 = 0.05905 -0.01979 0.02894 -0.01950 AFIX 43 H00X 2 0.125766 1.056985 0.893430 11.00000 -1.20000 AFIX 0 C00Y 1 0.388522 0.445179 0.833744 11.00000 0.05849 0.05642 = 0.02013 -0.00915 0.01945 -0.00873 C00Z 1 0.334620 0.208350 0.634263 11.00000 0.09524 0.03255 = 0.05545 -0.01764 0.02521 -0.03341 C010 1 0.657609 0.188407 0.549929 11.00000 0.07740 0.03509 = 0.04407 -0.00447 0.01819 -0.00139 C012 1 0.447411 0.336665 0.858773 11.00000 0.09488 0.06630 = 0.03340 0.01012 0.00716 -0.00963 AFIX 137 H01A 2 0.435665 0.295676 0.813732 11.00000 -1.50000 H01B 2 0.423362 0.313107 0.923424 11.00000 -1.50000 H01C 2 0.519917 0.333560 0.854766 11.00000 -1.50000 AFIX 0 F013 5 0.745791 0.281972 0.960117 11.00000 0.25657 0.11304 = 0.10937 0.04819 -0.06159 -0.06826 C014 1 0.413969 0.513076 0.898661 11.00000 0.07408 0.08250 = 0.02480 -0.01416 0.01852 -0.01776 AFIX 137 H01D 2 0.486906 0.508801 0.889832 11.00000 -1.50000 H01E 2 0.393417 0.492592 0.965252 11.00000 -1.50000 H01F 2 0.377603 0.580578 0.881764 11.00000 -1.50000 AFIX 0 C015 1 0.273274 0.453530 0.840676 11.00000 0.07828 0.07152 = 0.04755 -0.02508 0.02422 -0.02404 AFIX 137 H01G 2 0.239441 0.519533 0.815765 11.00000 -1.50000 H01H 2 0.247044 0.440403 0.907282 11.00000 -1.50000 H01I 2 0.260381 0.405942 0.803370 11.00000 -1.50000 AFIX 0 F016 5 0.877172 0.299396 0.858897 11.00000 0.18983 0.18890 = 0.09526 -0.03783 -0.02268 0.09046 C017 1 0.726024 0.430616 0.842140 11.00000 0.10823 0.07603 = 0.03551 -0.03218 0.02240 -0.03912 C019 1 0.453012 0.063939 0.258657 11.00000 0.12801 0.04404 = 0.03023 -0.01768 0.00800 -0.03830 AFIX 43 H019 2 0.463129 -0.005014 0.268416 11.00000 -1.20000 AFIX 0 C01A 1 0.640191 0.095828 0.513122 11.00000 0.13084 0.03292 = 0.07114 -0.01825 0.02824 -0.01110 AFIX 137 H01J 2 0.568702 0.094299 0.527208 11.00000 -1.50000 H01K 2 0.681802 0.037012 0.544821 11.00000 -1.50000 H01L 2 0.659175 0.098262 0.444313 11.00000 -1.50000 AFIX 0 C01B 1 0.809605 0.524417 0.525860 11.00000 0.07590 0.07999 = 0.05344 -0.01183 0.00476 -0.02936 C01C 1 0.626712 0.186941 0.655891 11.00000 0.08918 0.04708 = 0.05907 -0.00724 -0.00952 -0.00217 AFIX 137 H01M 2 0.632076 0.247909 0.677031 11.00000 -1.50000 H01N 2 0.671348 0.131626 0.689363 11.00000 -1.50000 H01O 2 0.556712 0.180338 0.669875 11.00000 -1.50000 AFIX 0 C01D 1 0.281119 0.139195 0.707269 11.00000 0.13082 0.06947 = 0.04924 -0.00723 0.03233 -0.04443 C01E 1 0.770718 0.193385 0.524406 11.00000 0.08138 0.05535 = 0.09775 0.00729 0.01192 -0.00160 AFIX 137 H01P 2 0.790076 0.188183 0.456364 11.00000 -1.50000 H01Q 2 0.813671 0.139452 0.561106 11.00000 -1.50000 H01R 2 0.779314 0.255641 0.539750 11.00000 -1.50000 AFIX 0 C01F 1 0.860268 0.446471 0.604862 11.00000 0.07669 0.12881 = 0.11078 -0.00815 -0.00162 -0.01224 AFIX 137 H01S 2 0.838009 0.385998 0.606098 11.00000 -1.50000 H01T 2 0.840375 0.471605 0.666886 11.00000 -1.50000 H01U 2 0.933983 0.433253 0.590817 11.00000 -1.50000 AFIX 0 C01G 1 0.797739 0.348805 0.909480 11.00000 0.11540 0.09695 = 0.05385 -0.03034 -0.00157 0.01113 C01H 1 0.839241 0.482785 0.426774 11.00000 0.06589 0.19893 = 0.06531 -0.05291 0.01161 -0.03054 AFIX 137 H01V 2 0.908324 0.441982 0.424124 11.00000 -1.50000 H01W 2 0.835456 0.536981 0.375957 11.00000 -1.50000 H01X 2 0.792405 0.443458 0.418512 11.00000 -1.50000 AFIX 0 C01J 1 0.843077 0.621878 0.523245 11.00000 0.09014 0.10551 = 0.30485 -0.07357 0.00203 -0.04040 AFIX 137 H01Y 2 0.839245 0.638277 0.588240 11.00000 -1.50000 H 2 0.798245 0.674317 0.486713 11.00000 -1.50000 HA 2 0.912755 0.614230 0.493140 11.00000 -1.50000 AFIX 0 HKLF 4 REM 240718_js_cuagtppa_90k_0m_a_a.res in P-1 REM wR2 = 0.1916, GooF = S = 1.024, Restrained GooF = 1.215 for all data REM R1 = 0.0681 for 4250 Fo > 4sig(Fo) and 0.0981 for all 6182 data REM 478 parameters refined using 7 restraints END WGHT 0.0881 14.1902 REM Highest difference peak 1.904, deepest hole -1.857, 1-sigma level 0.122 Q1 1 0.3369 0.4234 0.5911 11.00000 0.05 1.90 Q2 1 0.5894 0.2908 0.4608 11.00000 0.05 1.83 Q3 1 0.5582 0.5310 0.6353 11.00000 0.05 1.66 Q4 1 0.6858 0.4075 0.5322 11.00000 0.05 1.25 Q5 1 0.3453 0.3274 0.4261 11.00000 0.05 0.90 Q6 1 0.5176 0.4674 0.7005 11.00000 0.05 0.73 Q7 1 0.3340 0.7183 0.5785 11.00000 0.05 0.66 Q8 1 0.2904 0.6739 0.6482 11.00000 0.05 0.58 Q9 1 0.7449 0.5212 0.5612 11.00000 0.05 0.57 Q10 1 0.6488 0.6270 0.4861 11.00000 0.05 0.57 Q11 1 0.5044 0.3398 0.6199 11.00000 0.05 0.56 Q12 1 0.5765 0.4989 0.4365 11.00000 0.05 0.51 Q13 1 0.3476 0.5351 0.7006 11.00000 0.05 0.51 Q14 1 0.4389 0.5992 0.6971 11.00000 0.05 0.50 Q15 1 0.6111 0.3946 0.7651 11.00000 0.05 0.50 Q16 1 0.3866 0.5936 0.7283 11.00000 0.05 0.48 Q17 1 0.3057 0.2392 0.5260 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0.6006 0.0368 10 10 9 4.0188 -0.4970 10 11 0 0.6315 -0.0114 10 11 1 3.3016 -0.0098 10 11 2 2.0305 0.1535 10 11 3 3.2757 -0.2027 10 11 4 2.2049 0.0252 10 11 5 1.7651 -0.0992 10 11 6 3.4800 -0.0499 10 11 7 1.6182 0.4713 10 11 8 -0.0109 -0.4303 10 12 0 1.5086 0.3921 10 12 1 4.9894 -0.0312 10 12 2 2.2721 -0.2834 10 12 3 1.2110 0.2079 10 12 4 -3.7310 0.0772 10 12 5 -1.9339 -0.1295 10 12 6 -0.1467 0.0945 11 -6 0 -2.7621 -0.2650 11 -6 1 -2.6388 0.1560 11 -6 2 -4.6168 0.0208 11 -6 3 -0.1233 -0.1822 11 -5 0 -3.5050 0.1484 11 -5 1 -1.2292 -0.0518 11 -5 2 -0.5766 -0.0186 11 -5 3 4.0475 0.0454 11 -5 4 3.1220 -0.0013 11 -5 5 0.3990 -0.1511 11 -4 0 4.5241 0.1856 11 -4 1 -0.2692 0.0166 11 -4 2 1.5810 -0.0504 11 -4 3 2.2556 0.0253 11 -4 4 -0.8269 -0.0883 11 -4 5 -2.4737 0.0815 11 -4 6 -2.3277 -0.1139 11 -4 7 0.3234 0.0838 11 -3 0 1.2683 -0.0293 11 -3 1 0.5515 0.0626 11 -3 2 -1.8495 -0.0091 11 -3 3 1.2288 0.0664 11 -3 4 3.9332 -0.0131 11 -3 5 -1.7770 0.1291 11 -3 6 1.3684 -0.0541 11 -3 7 2.6644 -0.0193 11 -3 8 -1.4187 0.1087 11 -2 0 -0.2493 0.0051 11 -2 1 2.1235 -0.0050 11 -2 2 -2.2280 0.0218 11 -2 3 1.5648 0.0301 11 -2 4 2.4971 0.0770 11 -2 5 -1.0660 0.1037 11 -2 6 2.8858 -0.0263 11 -2 7 -4.4431 -0.0299 11 -2 8 0.8699 -0.0803 11 -2 9 2.5589 0.0519 11 -1 0 3.4455 0.0007 11 -1 1 1.6347 -0.0171 11 -1 2 4.7299 -0.0003 11 -1 3 1.9551 0.0448 11 -1 4 -1.9875 0.0392 11 -1 5 -0.4697 -0.0087 11 -1 6 5.5295 0.0014 11 -1 7 -1.8423 0.1155 11 -1 8 -0.6930 -0.0667 11 -1 9 -3.3622 -0.0246 11 0 0 2.4528 -0.0335 11 0 1 -2.5972 0.0415 11 0 2 -0.1222 -0.0454 11 0 3 -1.0380 -0.0287 11 0 4 0.7122 -0.0652 11 0 5 0.7455 0.0864 11 0 6 0.5851 0.0330 11 0 7 1.0716 -0.0252 11 0 8 0.4149 0.1519 11 0 9 0.0624 0.0048 11 0 10 1.5679 0.0863 11 1 0 1.4320 0.0191 11 1 1 5.0642 -0.1074 11 1 2 -1.1090 0.0111 11 1 3 1.0954 -0.0196 11 1 4 -1.2752 0.0113 11 1 5 -2.9868 0.0553 11 1 6 -0.3032 0.0960 11 1 7 0.6623 0.0551 11 1 8 0.9098 0.0012 11 1 9 -0.9583 -0.0795 11 1 10 -0.6349 -0.1055 11 2 0 2.7795 0.0348 11 2 1 -0.4200 -0.0112 11 2 2 -5.8759 0.1173 11 2 3 2.5663 0.0374 11 2 4 3.4578 0.1079 11 2 5 -1.7179 -0.0286 11 2 6 4.2256 -0.0197 11 2 7 3.9685 0.0322 11 2 8 -0.5095 -0.0485 11 2 9 -0.2623 0.0280 11 2 10 1.9104 0.0925 11 3 0 -5.9119 -0.1240 11 3 1 -3.3124 -0.0252 11 3 2 7.4770 -0.0489 11 3 3 2.5965 -0.0305 11 3 4 0.5240 -0.0434 11 3 5 -1.3351 -0.1101 11 3 6 1.1186 -0.0361 11 3 7 6.2375 -0.0505 11 3 8 -4.1317 0.0437 11 3 9 -2.0701 -0.0211 11 3 10 -2.0515 0.0318 11 4 0 3.9592 0.0429 11 4 1 5.1149 0.0220 11 4 2 5.3085 -0.0127 11 4 3 -3.4192 -0.0411 11 4 4 -6.5038 -0.0316 11 4 5 2.0199 0.0703 11 4 6 -1.7755 0.0928 11 4 7 -1.3180 -0.0791 11 4 8 -2.6542 0.0511 11 4 9 4.8827 0.0286 11 4 10 -0.9084 0.0261 11 4 11 -4.5687 -0.0585 11 5 0 -4.6827 -0.0376 11 5 1 -1.0767 -0.0086 11 5 2 -2.8039 0.0553 11 5 3 -1.6110 0.0021 11 5 4 0.8586 0.1030 11 5 5 2.9017 0.0468 11 5 6 -1.7410 -0.0004 11 5 7 -0.2699 0.0937 11 5 8 0.6905 -0.1066 11 5 9 -2.8947 -0.1043 11 5 10 3.2866 -0.1206 11 6 0 2.0068 0.0611 11 6 1 -1.0299 -0.0458 11 6 2 2.0468 -0.0420 11 6 3 1.7938 0.0458 11 6 4 5.1854 -0.0270 11 6 5 -3.1581 -0.0649 11 6 6 -2.4611 0.0079 11 6 7 0.0224 0.0108 11 6 8 0.9244 -0.0648 11 6 9 -3.3050 0.2331 11 6 10 -1.0665 0.3005 11 7 0 -2.0617 -0.0155 11 7 1 -3.2740 0.0812 11 7 2 1.4891 0.1172 11 7 3 -1.7489 -0.0962 11 7 4 0.3330 -0.0438 11 7 5 -2.6734 0.0435 11 7 6 3.3913 0.0530 11 7 7 1.0947 0.0536 11 7 8 -0.6002 0.2617 11 7 9 1.7021 -0.0125 11 7 10 0.1290 -0.3815 11 8 0 -1.2027 -0.1189 11 8 1 2.2952 -0.0435 11 8 2 2.8440 0.0077 11 8 3 0.2020 0.0202 11 8 4 -2.4271 0.0158 11 8 5 0.8532 0.0562 11 8 6 2.9934 0.0025 11 8 7 -3.1183 0.0451 11 8 8 -3.2661 -0.0154 11 8 9 -0.3675 -0.3200 11 9 0 0.4329 0.0498 11 9 1 -2.8132 0.0001 11 9 2 -5.8841 -0.1526 11 9 3 -1.5389 0.1511 11 9 4 1.0742 -0.1160 11 9 5 2.2905 0.0473 11 9 6 -0.9811 -0.2120 11 9 7 -1.7777 0.0651 11 9 8 -1.5609 0.0856 11 9 9 0.1158 -0.2031 11 10 0 -1.5417 -0.0838 11 10 1 -2.9763 -0.0454 11 10 2 -3.9303 0.0889 11 10 3 2.7197 -0.1486 11 10 4 1.6479 0.1253 11 10 5 -0.5077 -0.0596 11 10 6 1.2520 -0.1627 11 10 7 2.4194 0.4460 11 10 8 1.3071 -0.4290 11 11 0 4.2124 -0.0914 11 11 1 3.2210 0.0409 11 11 2 0.4367 0.3669 11 11 3 2.8809 -0.4410 11 11 4 0.3267 0.3267 11 11 5 0.1338 -0.1344 11 11 6 3.9419 0.1390 11 12 2 -2.3103 -0.1905 11 12 3 -1.4084 0.1744 12 -4 0 1.6323 0.1398 12 -4 1 -0.7498 -0.0589 12 -4 2 1.2068 -0.0116 12 -4 3 -0.3884 0.1199 12 -4 4 -2.4059 -0.0437 12 -3 0 1.9159 -0.0862 12 -3 1 -0.8864 0.0950 12 -3 2 -1.0933 -0.0846 12 -3 3 0.2417 0.1818 12 -3 4 2.7010 -0.0111 12 -3 5 -1.1409 0.0975 12 -3 6 1.6695 -0.1201 12 -2 0 6.3531 0.0089 12 -2 1 1.6651 0.0340 12 -2 2 0.3019 -0.0354 12 -2 3 1.2794 0.0464 12 -2 4 1.3937 -0.0320 12 -2 5 -0.6294 0.0045 12 -2 6 2.7601 -0.0746 12 -2 7 -4.6518 -0.0001 12 -1 0 5.5324 -0.0506 12 -1 1 -0.2684 -0.0493 12 -1 2 3.8111 0.0320 12 -1 3 -1.8130 -0.0067 12 -1 4 -2.3014 0.0005 12 -1 5 -1.0527 0.0486 12 -1 6 2.1721 0.0173 12 -1 7 -1.7231 0.1059 12 -1 8 -0.7742 -0.0083 12 0 0 3.1481 -0.1042 12 0 1 -1.9532 -0.0177 12 0 2 -0.7534 -0.0418 12 0 3 -3.3041 0.0747 12 0 4 1.4604 0.0326 12 0 5 1.1917 0.1395 12 0 6 -1.8323 -0.0026 12 0 7 2.0547 -0.1644 12 0 8 -0.3369 0.1399 12 1 0 0.3753 0.0104 12 1 1 2.8286 0.0129 12 1 2 -1.2121 -0.0063 12 1 3 4.7884 0.0306 12 1 4 0.0466 -0.0073 12 1 5 -1.6603 0.0259 12 1 6 -1.0788 0.1127 12 1 7 -0.8080 -0.1456 12 1 8 -3.3177 -0.1511 12 1 9 -1.1819 -0.1590 12 2 0 -0.7128 -0.0462 12 2 1 0.2970 -0.0478 12 2 2 -4.3514 0.0443 12 2 3 3.4987 -0.0084 12 2 4 1.9902 -0.0102 12 2 5 -0.8321 -0.1401 12 2 6 4.0539 -0.0339 12 2 7 1.7841 -0.0098 12 2 8 -3.1316 -0.0044 12 2 9 -0.5695 0.1025 12 3 0 -4.8956 -0.0720 12 3 1 -0.6036 0.0359 12 3 2 4.0878 -0.0726 12 3 3 -4.4804 -0.0999 12 3 4 -0.4830 -0.0304 12 3 5 -0.2967 0.0677 12 3 6 0.1879 0.0259 12 3 7 2.5479 0.0251 12 3 8 -3.3534 0.1396 12 3 9 -0.3355 -0.1207 12 4 0 5.3717 0.1369 12 4 1 3.8907 0.0212 12 4 2 0.4466 0.0113 12 4 3 -6.2451 0.0689 12 4 4 -2.2163 0.0407 12 4 5 2.2251 0.0696 12 4 6 -0.8890 -0.0304 12 4 7 -1.4069 -0.0701 12 4 8 -1.8135 0.0781 12 4 9 2.9256 -0.0476 12 5 0 -3.1124 -0.1633 12 5 1 -3.9984 -0.0175 12 5 2 -4.7197 0.0624 12 5 3 0.5269 -0.0215 12 5 4 1.8085 0.0640 12 5 5 -0.0106 -0.0848 12 5 6 -0.2727 -0.0308 12 5 7 -0.3075 0.0140 12 5 8 1.6495 -0.1348 12 5 9 -5.9236 0.0443 12 6 0 5.5310 0.1085 12 6 1 2.2736 0.0465 12 6 2 4.6643 -0.1056 12 6 3 2.3336 0.0834 12 6 4 1.5725 0.0315 12 6 5 -2.9690 -0.0640 12 6 6 0.7303 0.0874 12 6 7 -1.3610 -0.0638 12 6 8 3.9344 0.0232 12 6 9 -2.0577 0.2380 12 7 0 -1.0582 -0.1187 12 7 1 -0.6985 -0.0129 12 7 2 1.2159 0.1329 12 7 3 -3.2386 -0.0133 12 7 4 0.2769 -0.0422 12 7 5 0.0722 0.0989 12 7 6 2.1712 0.0167 12 7 7 -2.3584 -0.0071 12 7 8 1.8357 0.1429 12 7 9 2.9465 -0.4591 12 8 0 0.1560 0.0742 12 8 1 2.2645 -0.1474 12 8 2 0.4355 0.0392 12 8 3 0.3358 -0.0516 12 8 4 0.5249 0.0632 12 8 5 1.9032 0.0537 12 8 6 0.3727 -0.1362 12 8 7 -5.0275 0.0552 12 8 8 0.1179 -0.1827 12 9 0 1.4466 0.3157 12 9 1 -0.3649 0.0916 12 9 2 -2.9163 0.0131 12 9 3 2.8253 0.0314 12 9 4 4.0170 0.0585 12 9 5 2.9878 -0.0505 12 9 6 -0.2572 -0.1273 12 9 7 -2.6704 0.1856 12 10 0 2.1560 -0.2125 12 10 1 -0.7664 0.1340 12 10 2 -1.3597 0.1699 12 10 3 5.3059 -0.2881 12 10 4 1.7439 0.3329 12 10 5 -0.3717 -0.1783 12 10 6 0.4148 0.0759 13 -2 0 3.5022 0.0636 13 -2 1 -3.2044 0.0473 13 -2 2 0.6867 -0.0992 13 -2 3 -1.7477 0.0298 13 -2 4 -0.3747 -0.0999 13 -1 0 0.3510 -0.0550 13 -1 1 -3.9776 0.0027 13 -1 2 0.0166 0.0550 13 -1 3 -4.4710 -0.0723 13 -1 4 -2.0504 0.0462 13 -1 5 -2.4763 0.0001 13 0 0 1.6340 -0.1112 13 0 1 -0.4836 0.1101 13 0 2 -1.0722 -0.0679 13 0 3 -1.6489 0.0956 13 0 4 2.0480 0.0132 13 0 5 0.5763 -0.0335 13 0 6 -2.5906 -0.1517 13 1 0 -2.4469 0.1193 13 1 1 0.9217 0.2111 13 1 2 -0.7699 -0.1052 13 1 3 5.5535 0.0786 13 1 4 -1.5799 -0.1351 13 1 5 -2.2058 0.0111 13 1 6 -2.4844 0.1138 13 1 7 -0.9635 -0.2074 13 2 0 -4.0743 0.1371 13 2 1 1.2276 -0.0911 13 2 2 -3.6052 -0.0072 13 2 3 0.7330 0.1128 13 2 4 -0.0279 0.0159 13 2 5 -0.7713 -0.0310 13 2 6 2.5535 -0.0298 13 2 7 2.2080 0.0535 13 3 0 -2.0207 0.0045 13 3 1 0.1495 0.0611 13 3 2 0.0390 0.0341 13 3 3 -4.7156 -0.0684 13 3 4 2.4058 0.0598 13 3 5 -0.9866 0.1650 13 3 6 -0.8092 0.0148 13 3 7 0.2417 0.0404 13 4 0 4.8598 0.0543 13 4 1 0.8825 -0.0906 13 4 2 -0.4699 -0.0552 13 4 3 -0.3017 0.0737 13 4 4 1.7544 0.0001 13 4 5 0.3104 -0.1117 13 4 6 0.5795 -0.0931 13 4 7 -2.6828 -0.0375 13 4 8 -3.2779 0.1142 13 5 0 -2.5432 -0.1495 13 5 1 -4.5942 0.0352 13 5 2 -1.5644 0.0255 13 5 3 3.8226 -0.0258 13 5 4 0.4907 0.0392 13 5 5 -0.0619 -0.0706 13 5 6 1.9219 0.0615 13 5 7 -0.8627 0.0012 13 6 0 5.5044 0.2317 13 6 1 1.1715 0.0429 13 6 2 5.4899 -0.1004 13 6 3 1.7063 0.1409 13 6 4 -0.6004 -0.0000 13 6 5 -0.2482 -0.0693 13 6 6 1.9720 0.0557 13 6 7 -1.2017 -0.1248 13 7 0 0.1956 -0.2467 13 7 1 -2.8992 -0.1843 13 7 2 -1.5871 0.2107 13 7 3 -4.0821 -0.0497 13 7 4 0.5222 -0.1316 13 7 5 0.0624 0.0437 13 7 6 -1.2015 -0.0371 13 7 7 -2.2809 -0.0147 13 8 0 3.8523 0.3176 13 8 1 2.9299 -0.1096 13 8 2 -0.6511 0.0750 13 8 3 1.3073 -0.1280 13 8 4 1.3236 0.1912 13 8 5 0.0431 -0.0355 13 8 6 -1.3372 -0.1206 13 9 1 2.1328 0.0944 13 9 2 -0.3943 -0.0534 13 9 3 4.1685 0.0260 13 9 4 2.4676 0.0980 14 1 1 -1.8069 0.2075 14 1 2 -1.8048 -0.1718 14 1 3 2.8986 0.1447 14 2 0 -2.1974 0.2700 14 2 1 2.6331 -0.2239 14 2 2 -1.7352 0.0164 14 2 3 -0.5315 0.1207 14 2 4 -0.5607 0.0000 14 3 0 2.1628 -0.1090 14 3 1 0.7962 0.0602 14 3 2 1.0345 0.1108 14 3 3 -0.9000 -0.1824 14 3 4 2.2408 0.0327 14 4 0 3.1248 0.0598 14 4 1 0.2926 -0.0565 14 4 2 3.4111 -0.1205 14 4 3 3.3740 0.1073 14 4 4 0.5370 0.0018 14 4 5 -0.1146 -0.1925 14 5 0 -2.3285 0.0145 14 5 1 -1.8846 0.0619 14 5 2 2.0634 0.0187 14 5 3 1.4882 0.0264 14 5 4 -1.8181 -0.0065 14 6 1 -1.1309 -0.0790 14 6 2 4.5717 -0.0526 14 6 3 -0.5756 0.0407 14 6 4 -1.8460 -0.1102 0 0 0 0.0 0.0 ; _shelx_fab_checksum 73963 _olex2_submission_special_instructions 'No special instructions were received' 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 Cu01 Cu 0.60578(10) 0.43473(9) 0.51362(8) 0.0419(4) Uani 1 1 d . . . . . Cu02 Cu 0.36383(10) 0.64532(9) 0.66207(8) 0.0420(4) Uani 1 1 d . . . . . Cu03 Cu 0.41920(12) 0.38943(9) 0.59493(8) 0.0513(4) Uani 1 1 d D . . . . Cu04 Cu 0.60277(11) 0.47495(10) 0.69017(9) 0.0525(4) Uani 1 1 d . . . . . Cu05 Cu 0.41646(12) 0.28615(10) 0.44719(9) 0.0547(4) Uani 1 1 d . . . . . S06 S 0.4339(2) 0.48703(18) 0.70604(15) 0.0380(6) Uani 1 1 d . . . . . S07 S 0.5684(2) 0.30029(18) 0.48809(16) 0.0473(7) Uani 1 1 d D . . . . S08 S 0.6696(2) 0.5509(2) 0.55289(17) 0.0467(7) Uani 1 1 d . . . . . O009 O 0.3585(7) 0.1843(6) 0.5521(5) 0.074(3) Uani 1 1 d . . . . . O00A O 0.3476(7) 0.2812(5) 0.6690(5) 0.063(2) Uani 1 1 d . . . . . N00B N 0.2651(7) 0.7411(6) 0.7421(6) 0.047(2) Uani 1 1 d . . . . . N00C N 0.4196(7) 0.2187(6) 0.3283(6) 0.049(2) Uani 1 1 d . . . . . O00D O 0.6895(8) 0.3876(6) 0.7877(6) 0.078(3) Uani 1 1 d . . . . . O00E O 0.7171(7) 0.5131(7) 0.8494(6) 0.074(3) Uani 1 1 d . . . . . F00F F 0.3231(10) 0.1176(7) 0.7906(6) 0.130(4) Uani 1 1 d . . . . . C00G C 0.1336(8) 0.8710(7) 0.8686(7) 0.042(3) Uani 1 1 d . . . . . C00H C 0.2340(7) 0.8766(7) 0.8383(6) 0.039(2) Uani 1 1 d . . . . . H00H H 0.260546 0.923655 0.860956 0.047 Uiso 1 1 calc R U . . . C00I C 0.0651(8) 0.9378(7) 0.9367(6) 0.040(3) Uani 1 1 d . . . . . C00J C 0.2950(8) 0.8143(7) 0.7758(7) 0.044(3) Uani 1 1 d . . . . . H00J H 0.361311 0.822685 0.755099 0.053 Uiso 1 1 calc R U . . . C00K C 0.1676(9) 0.7363(7) 0.7695(7) 0.052(3) Uani 1 1 d . . . . . H00K H 0.143107 0.688519 0.745619 0.063 Uiso 1 1 calc R U . . . C00L C 0.4191(8) 0.2648(7) 0.2387(7) 0.043(3) Uani 1 1 d . . . . . H00L H 0.406171 0.333990 0.231227 0.051 Uiso 1 1 calc R U . . . C00M C 0.4786(9) 0.0543(7) 0.0793(6) 0.052(3) Uani 1 1 d . . . . . C00N C 0.4535(9) 0.1133(7) 0.1649(7) 0.045(3) Uani 1 1 d . . . . . C00O C 0.4367(9) 0.2164(7) 0.1555(7) 0.050(3) Uani 1 1 d . . . . . H00O H 0.437241 0.252453 0.094419 0.060 Uiso 1 1 calc R U . . . F00P F 0.8322(9) 0.3865(8) 0.9762(6) 0.129(4) Uani 1 1 d . . . . . F00Q F 0.2844(10) 0.0551(7) 0.6774(6) 0.149(5) Uani 1 1 d . . . . . F00R F 0.1867(9) 0.1823(8) 0.7335(9) 0.148(5) Uani 1 1 d . . . . . C00S C 0.1019(8) 0.7971(8) 0.8303(8) 0.055(3) Uani 1 1 d . . . . . H00S H 0.034742 0.789601 0.846827 0.066 Uiso 1 1 calc R U . . . C00T C 0.4411(10) -0.0296(7) 0.0828(7) 0.055(3) Uani 1 1 d . . . . . H00T H 0.400426 -0.049412 0.137587 0.066 Uiso 1 1 calc R U . . . C00U C 0.4374(10) 0.1183(8) 0.3366(7) 0.060(3) Uani 1 1 d . . . . . H00U H 0.439154 0.084004 0.398453 0.072 Uiso 1 1 calc R U . . . C00V C -0.0088(9) 0.9029(8) 1.0023(7) 0.056(3) Uani 1 1 d . . . . . H00V H -0.013774 0.837274 1.004649 0.067 Uiso 1 1 calc R U . . . C00W C 0.5352(10) 0.0845(8) -0.0027(7) 0.059(3) Uani 1 1 d . . . . . H00W H 0.558257 0.142519 -0.005579 0.071 Uiso 1 1 calc R U . . . C00X C 0.0748(9) 1.0342(7) 0.9357(8) 0.055(3) Uani 1 1 d . . . . . H00X H 0.125766 1.056985 0.893430 0.066 Uiso 1 1 calc R U . . . C00Y C 0.3885(9) 0.4452(8) 0.8337(6) 0.048(3) Uani 1 1 d . . . . . C00Z C 0.3346(10) 0.2084(8) 0.6343(8) 0.060(3) Uani 1 1 d . . . . . C010 C 0.6576(10) 0.1884(8) 0.5499(7) 0.057(3) Uani 1 1 d . . . . . C012 C 0.4474(10) 0.3367(9) 0.8588(7) 0.069(4) Uani 1 1 d . . . . . H01A H 0.435665 0.295676 0.813732 0.104 Uiso 1 1 calc R U . . . H01B H 0.423362 0.313107 0.923424 0.104 Uiso 1 1 calc R U . . . H01C H 0.519917 0.333560 0.854766 0.104 Uiso 1 1 calc R U . . . F013 F 0.7458(11) 0.2820(8) 0.9601(8) 0.157(5) Uani 1 1 d . . . . . C014 C 0.4140(10) 0.5131(9) 0.8987(7) 0.062(3) Uani 1 1 d . . . . . H01D H 0.486906 0.508801 0.889832 0.093 Uiso 1 1 calc R U . . . H01E H 0.393417 0.492592 0.965252 0.093 Uiso 1 1 calc R U . . . H01F H 0.377603 0.580578 0.881764 0.093 Uiso 1 1 calc R U . . . C015 C 0.2733(10) 0.4535(9) 0.8407(8) 0.066(4) Uani 1 1 d . . . . . H01G H 0.239441 0.519533 0.815765 0.099 Uiso 1 1 calc R U . . . H01H H 0.247044 0.440403 0.907282 0.099 Uiso 1 1 calc R U . . . H01I H 0.260381 0.405942 0.803370 0.099 Uiso 1 1 calc R U . . . F016 F 0.8772(10) 0.2994(10) 0.8589(8) 0.179(6) Uani 1 1 d . . . . . C017 C 0.7260(12) 0.4306(11) 0.8421(8) 0.071(4) Uani 1 1 d . . . . . C019 C 0.4530(11) 0.0639(8) 0.2587(7) 0.064(4) Uani 1 1 d . . . . . H019 H 0.463129 -0.005014 0.268416 0.077 Uiso 1 1 calc R U . . . C01A C 0.6402(12) 0.0958(8) 0.5131(9) 0.082(4) Uani 1 1 d . . . . . H01J H 0.568702 0.094299 0.527208 0.124 Uiso 1 1 calc R U . . . H01K H 0.681802 0.037012 0.544821 0.124 Uiso 1 1 calc R U . . . H01L H 0.659175 0.098262 0.444313 0.124 Uiso 1 1 calc R U . . . C01B C 0.8096(5) 0.5244(3) 0.5259(2) 0.068(4) Uani 1 1 d D . . . . C01C C 0.6267(10) 0.1869(9) 0.6559(8) 0.067(3) Uani 1 1 d . . . . . H01M H 0.632076 0.247909 0.677031 0.101 Uiso 1 1 calc R U . . . H01N H 0.671348 0.131626 0.689363 0.101 Uiso 1 1 calc R U . . . H01O H 0.556712 0.180338 0.669875 0.101 Uiso 1 1 calc R U . . . C01D C 0.2811(14) 0.1392(11) 0.7073(10) 0.083(5) Uani 1 1 d . . . . . C01E C 0.7707(10) 0.1934(10) 0.5244(10) 0.084(4) Uani 1 1 d . . . . . H01P H 0.790076 0.188183 0.456364 0.127 Uiso 1 1 calc R U . . . H01Q H 0.813671 0.139452 0.561106 0.127 Uiso 1 1 calc R U . . . H01R H 0.779314 0.255641 0.539750 0.127 Uiso 1 1 calc R U . . . C01F C 0.8603(6) 0.4465(5) 0.6049(3) 0.109(5) Uani 1 1 d D . . . . H01S H 0.838009 0.385998 0.606098 0.163 Uiso 1 1 calc R U . . . H01T H 0.840375 0.471605 0.666886 0.163 Uiso 1 1 calc R U . . . H01U H 0.933983 0.433253 0.590817 0.163 Uiso 1 1 calc R U . . . C01G C 0.7977(14) 0.3488(13) 0.9095(10) 0.094(5) Uani 1 1 d . . . . . C01H C 0.8392(10) 0.4828(5) 0.4268(2) 0.108(6) Uani 1 1 d D . . . . H01V H 0.908324 0.441982 0.424124 0.162 Uiso 1 1 calc R U . . . H01W H 0.835456 0.536981 0.375957 0.162 Uiso 1 1 calc R U . . . H01X H 0.792405 0.443458 0.418512 0.162 Uiso 1 1 calc R U . . . C01J C 0.8431(14) 0.6219(10) 0.5232(18) 0.161(10) Uani 1 1 d D . . . . H01Y H 0.839245 0.638277 0.588240 0.241 Uiso 1 1 calc R U . . . H H 0.798245 0.674317 0.486713 0.241 Uiso 1 1 calc R U . . . HA H 0.912755 0.614230 0.493140 0.241 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 Cu01 0.0665(9) 0.0309(7) 0.0281(6) -0.0123(5) 0.0089(6) -0.0140(6) Cu02 0.0557(9) 0.0339(7) 0.0337(7) -0.0203(5) 0.0165(6) -0.0082(6) Cu03 0.0902(10) 0.0379(7) 0.0305(6) -0.0132(5) 0.0132(6) -0.0294(7) Cu04 0.0640(10) 0.0582(9) 0.0369(7) -0.0185(6) 0.0072(6) -0.0169(7) Cu05 0.0874(11) 0.0459(8) 0.0399(7) -0.0263(6) 0.0198(7) -0.0354(8) S06 0.0582(18) 0.0327(14) 0.0203(12) -0.0117(10) 0.0121(11) -0.0097(13) S07 0.0845(14) 0.0310(11) 0.0272(11) -0.0135(10) 0.0202(12) -0.0238(11) S08 0.0636(19) 0.0440(16) 0.0342(13) -0.0144(11) 0.0107(13) -0.0189(14) O009 0.129(8) 0.054(5) 0.050(5) -0.024(4) 0.030(5) -0.053(5) O00A 0.103(7) 0.049(5) 0.040(4) -0.013(4) 0.027(4) -0.033(5) N00B 0.048(6) 0.048(6) 0.043(5) -0.024(4) 0.031(4) -0.018(5) N00C 0.076(7) 0.035(5) 0.041(5) -0.021(4) 0.019(4) -0.027(5) O00D 0.110(8) 0.056(5) 0.067(6) -0.003(4) -0.001(5) -0.021(5) O00E 0.094(7) 0.066(6) 0.059(5) -0.013(5) 0.017(5) -0.022(5) F00F 0.231(13) 0.098(7) 0.066(6) 0.010(5) 0.026(7) -0.081(8) C00G 0.051(7) 0.037(6) 0.035(5) -0.008(4) 0.008(5) -0.011(5) C00H 0.039(6) 0.032(6) 0.042(6) -0.012(4) 0.019(5) -0.011(5) C00I 0.053(7) 0.026(6) 0.037(5) -0.019(4) 0.023(5) -0.007(5) C00J 0.060(7) 0.027(6) 0.043(6) -0.021(5) 0.027(5) -0.014(5) C00K 0.076(9) 0.029(6) 0.053(6) -0.030(5) 0.018(6) -0.015(6) C00L 0.055(7) 0.027(6) 0.048(7) -0.011(5) -0.004(5) -0.012(5) C00M 0.097(9) 0.035(6) 0.026(5) -0.009(5) 0.013(6) -0.029(6) C00N 0.073(8) 0.040(6) 0.031(6) -0.014(4) 0.001(5) -0.025(6) C00O 0.082(9) 0.034(6) 0.035(6) -0.019(5) 0.007(5) -0.013(6) F00P 0.164(10) 0.146(9) 0.077(6) -0.022(6) -0.045(6) -0.015(7) F00Q 0.284(14) 0.079(6) 0.097(6) -0.030(5) 0.085(7) -0.115(8) F00R 0.135(9) 0.101(8) 0.186(11) -0.006(7) 0.090(9) -0.046(7) C00S 0.037(7) 0.052(7) 0.074(8) -0.026(6) 0.022(6) -0.013(6) C00T 0.097(10) 0.034(6) 0.039(6) -0.014(5) 0.000(6) -0.024(6) C00U 0.111(11) 0.048(8) 0.029(6) -0.011(5) 0.011(6) -0.042(7) C00V 0.073(8) 0.034(6) 0.057(7) -0.021(5) 0.035(6) -0.020(6) C00W 0.109(11) 0.030(6) 0.045(6) -0.016(5) 0.003(7) -0.026(7) C00X 0.063(8) 0.040(7) 0.059(7) -0.020(5) 0.029(6) -0.019(6) C00Y 0.058(8) 0.056(7) 0.020(5) -0.009(5) 0.019(5) -0.009(6) C00Z 0.095(10) 0.033(7) 0.055(7) -0.018(6) 0.025(7) -0.033(7) C010 0.077(9) 0.035(6) 0.044(6) -0.004(5) 0.018(6) -0.001(6) C012 0.095(10) 0.066(9) 0.033(6) 0.010(6) 0.007(6) -0.010(8) F013 0.257(15) 0.113(8) 0.109(8) 0.048(7) -0.062(9) -0.068(9) C014 0.074(9) 0.083(9) 0.025(5) -0.014(5) 0.019(5) -0.018(7) C015 0.078(10) 0.072(9) 0.048(7) -0.025(6) 0.024(6) -0.024(7) F016 0.190(12) 0.189(12) 0.095(7) -0.038(7) -0.023(8) 0.090(10) C017 0.108(12) 0.076(10) 0.036(7) -0.032(7) 0.022(7) -0.039(9) C019 0.128(12) 0.044(7) 0.030(6) -0.018(5) 0.008(6) -0.038(7) C01A 0.131(13) 0.033(7) 0.071(8) -0.018(6) 0.028(8) -0.011(8) C01B 0.076(9) 0.080(9) 0.053(7) -0.012(6) 0.005(7) -0.029(8) C01C 0.089(10) 0.047(7) 0.059(8) -0.007(6) -0.010(7) -0.002(7) C01D 0.131(15) 0.069(10) 0.049(9) -0.007(7) 0.032(9) -0.044(10) C01E 0.081(10) 0.055(9) 0.098(10) 0.007(7) 0.012(8) -0.002(8) C01F 0.077(11) 0.129(15) 0.111(13) -0.008(11) -0.002(10) -0.012(10) C01G 0.115(14) 0.097(12) 0.054(9) -0.030(9) -0.002(9) 0.011(11) C01H 0.066(10) 0.199(19) 0.065(9) -0.053(10) 0.012(8) -0.031(11) C01J 0.090(14) 0.106(15) 0.30(3) -0.074(17) 0.002(16) -0.040(12) 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' Cl Cl 0.1484 0.1585 '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' F F 0.0171 0.0103 '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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Cu02 Cu01 Cu01 96.13(6) 2_666 2_666 ? Cu02 Cu01 Cu03 101.37(5) 2_666 . ? Cu03 Cu01 Cu01 58.49(5) 2_666 2_666 ? Cu03 Cu01 Cu01 54.59(5) . 2_666 ? Cu03 Cu01 Cu02 85.08(5) 2_666 2_666 ? Cu03 Cu01 Cu03 113.08(5) 2_666 . ? Cu04 Cu01 Cu01 94.39(6) . 2_666 ? Cu04 Cu01 Cu02 168.10(7) . 2_666 ? Cu04 Cu01 Cu03 105.23(5) . 2_666 ? Cu04 Cu01 Cu03 80.30(5) . . ? S07 Cu01 Cu01 95.01(10) . 2_666 ? S07 Cu01 Cu02 53.32(7) . 2_666 ? S07 Cu01 Cu03 129.44(9) . 2_666 ? S07 Cu01 Cu03 59.13(7) . . ? S07 Cu01 Cu04 120.17(8) . . ? S07 Cu01 S08 168.49(13) . . ? S08 Cu01 Cu01 95.92(10) . 2_666 ? S08 Cu01 Cu02 128.71(8) . 2_666 ? S08 Cu01 Cu03 60.33(8) . 2_666 ? S08 Cu01 Cu03 125.77(9) . . ? S08 Cu01 Cu04 55.30(7) . . ? S06 Cu02 Cu01 78.56(7) . 2_666 ? S06 Cu02 S07 112.41(10) . 2_666 ? S07 Cu02 Cu01 48.97(7) 2_666 2_666 ? N00B Cu02 Cu01 143.0(3) . 2_666 ? N00B Cu02 S06 127.4(3) . . ? N00B Cu02 S07 119.8(2) . 2_666 ? Cu01 Cu03 Cu01 66.92(5) 2_666 . ? Cu01 Cu03 Cu05 94.57(5) 2_666 . ? Cu05 Cu03 Cu01 91.70(5) . . ? S06 Cu03 Cu01 80.08(7) . 2_666 ? S06 Cu03 Cu01 81.80(8) . . ? S06 Cu03 Cu05 172.80(8) . . ? S06 Cu03 S07 123.94(11) . . ? S06 Cu03 S08 125.06(10) . 2_666 ? S07 Cu03 Cu01 47.40(6) . . ? S07 Cu03 Cu01 96.14(7) . 2_666 ? S07 Cu03 Cu05 51.48(8) . . ? S08 Cu03 Cu01 49.88(7) 2_666 2_666 ? S08 Cu03 Cu01 95.22(7) 2_666 . ? S08 Cu03 Cu05 52.18(7) 2_666 . ? S08 Cu03 S07 87.16(10) 2_666 . ? O00A Cu03 Cu01 146.2(3) . . ? O00A Cu03 Cu01 146.0(3) . 2_666 ? O00A Cu03 Cu05 80.5(2) . . ? O00A Cu03 S06 106.6(2) . . ? O00A Cu03 S07 106.2(2) . . ? O00A Cu03 S08 105.2(2) . 2_666 ? S06 Cu04 Cu01 87.15(8) . . ? S06 Cu04 S08 116.62(11) . . ? S08 Cu04 Cu01 52.69(7) . . ? O00D Cu04 Cu01 124.0(3) . . ? O00D Cu04 S06 120.0(3) . . ? O00D Cu04 S08 123.0(3) . . ? S07 Cu05 Cu03 59.98(7) . . ? S07 Cu05 S08 98.15(10) . 2_666 ? S08 Cu05 Cu03 59.03(8) 2_666 . ? O009 Cu05 Cu03 86.5(2) . . ? O009 Cu05 S07 108.6(3) . . ? O009 Cu05 S08 116.3(3) . 2_666 ? N00C Cu05 Cu03 174.6(2) . . ? N00C Cu05 S07 117.8(3) . . ? N00C Cu05 S08 117.9(3) . 2_666 ? N00C Cu05 O009 98.8(3) . . ? Cu02 S06 Cu03 110.95(11) . . ? Cu02 S06 Cu04 105.44(11) . . ? Cu04 S06 Cu03 102.00(11) . . ? C00Y S06 Cu02 112.7(3) . . ? C00Y S06 Cu03 114.6(3) . . ? C00Y S06 Cu04 110.3(4) . . ? Cu01 S07 Cu02 77.71(8) . 2_666 ? Cu01 S07 Cu03 73.47(8) . . ? Cu01 S07 Cu05 126.50(14) . . ? Cu02 S07 Cu03 128.67(12) 2_666 . ? Cu05 S07 Cu02 98.07(11) . 2_666 ? Cu05 S07 Cu03 68.54(9) . . ? C010 S07 Cu01 109.8(4) . . ? C010 S07 Cu02 113.6(3) . 2_666 ? C010 S07 Cu03 115.8(3) . . ? C010 S07 Cu05 120.0(4) . . ? Cu01 S08 Cu03 69.80(9) . 2_666 ? Cu01 S08 Cu04 72.01(9) . . ? Cu01 S08 Cu05 124.24(15) . 2_666 ? Cu04 S08 Cu03 125.01(13) . 2_666 ? Cu04 S08 Cu05 104.40(11) . 2_666 ? Cu05 S08 Cu03 68.79(9) 2_666 2_666 ? C01B S08 Cu01 111.9(2) . . ? C01B S08 Cu03 111.99(14) . 2_666 ? C01B S08 Cu04 118.25(18) . . ? C01B S08 Cu05 117.3(2) . 2_666 ? C00Z O009 Cu05 117.0(6) . . ? C00Z O00A Cu03 125.6(6) . . ? C00J N00B Cu02 120.9(7) . . ? C00K N00B Cu02 123.5(7) . . ? C00K N00B C00J 115.5(8) . . ? C00L N00C Cu05 124.1(6) . . ? C00L N00C C00U 116.3(8) . . ? C00U N00C Cu05 118.9(7) . . ? C017 O00D Cu04 116.5(9) . . ? C00H C00G C00I 122.4(9) . . ? C00H C00G C00S 114.6(9) . . ? C00S C00G C00I 123.0(9) . . ? C00G C00H H00H 119.5 . . ? C00J C00H C00G 121.1(9) . . ? C00J C00H H00H 119.5 . . ? C00V C00I C00G 119.8(8) . . ? C00X C00I C00G 120.3(8) . . ? C00X C00I C00V 119.9(8) . . ? N00B C00J C00H 123.9(9) . . ? N00B C00J H00J 118.1 . . ? C00H C00J H00J 118.1 . . ? N00B C00K H00K 118.2 . . ? N00B C00K C00S 123.7(10) . . ? C00S C00K H00K 118.2 . . ? N00C C00L H00L 117.9 . . ? N00C C00L C00O 124.2(9) . . ? C00O C00L H00L 117.9 . . ? C00T C00M C00N 119.4(8) . . ? C00W C00M C00N 120.8(8) . . ? C00W C00M C00T 119.8(9) . . ? C00O C00N C00M 122.7(8) . . ? C00O C00N C019 117.4(9) . . ? C019 C00N C00M 119.7(9) . . ? C00L C00O H00O 120.5 . . ? C00N C00O C00L 119.0(9) . . ? C00N C00O H00O 120.5 . . ? C00G C00S H00S 119.4 . . ? C00K C00S C00G 121.2(10) . . ? C00K C00S H00S 119.4 . . ? C00M C00T H00T 120.4 . . ? C00M C00T C00W 119.2(10) . 2_655 ? C00W C00T H00T 120.4 2_655 . ? N00C C00U H00U 118.1 . . ? N00C C00U C019 123.7(10) . . ? C019 C00U H00U 118.1 . . ? C00I C00V H00V 120.0 . . ? C00X C00V C00I 120.1(9) 2_577 . ? C00X C00V H00V 120.0 2_577 . ? C00M C00W C00T 121.0(9) . 2_655 ? C00M C00W H00W 119.5 . . ? C00T C00W H00W 119.5 2_655 . ? C00I C00X C00V 120.0(9) . 2_577 ? C00I C00X H00X 120.0 . . ? C00V C00X H00X 120.0 2_577 . ? C012 C00Y S06 108.3(7) . . ? C014 C00Y S06 107.1(7) . . ? C014 C00Y C012 110.3(10) . . ? C015 C00Y S06 108.3(7) . . ? C015 C00Y C012 111.1(10) . . ? C015 C00Y C014 111.6(9) . . ? O009 C00Z O00A 129.6(9) . . ? O009 C00Z C01D 116.4(10) . . ? O00A C00Z C01D 114.0(10) . . ? C01A C010 S07 106.6(9) . . ? C01C C010 S07 107.5(8) . . ? C01C C010 C01A 110.2(9) . . ? C01C C010 C01E 111.5(11) . . ? C01E C010 S07 111.1(7) . . ? C01E C010 C01A 109.8(10) . . ? C00Y C012 H01A 109.5 . . ? C00Y C012 H01B 109.5 . . ? C00Y C012 H01C 109.5 . . ? H01A C012 H01B 109.5 . . ? H01A C012 H01C 109.5 . . ? H01B C012 H01C 109.5 . . ? C00Y C014 H01D 109.5 . . ? C00Y C014 H01E 109.5 . . ? C00Y C014 H01F 109.5 . . ? H01D C014 H01E 109.5 . . ? H01D C014 H01F 109.5 . . ? H01E C014 H01F 109.5 . . ? C00Y C015 H01G 109.5 . . ? C00Y C015 H01H 109.5 . . ? C00Y C015 H01I 109.5 . . ? H01G C015 H01H 109.5 . . ? H01G C015 H01I 109.5 . . ? H01H C015 H01I 109.5 . . ? O00D C017 C01G 108.7(13) . . ? O00E C017 O00D 131.9(15) . . ? O00E C017 C01G 119.3(13) . . ? C00N C019 H019 120.3 . . ? C00U C019 C00N 119.3(10) . . ? C00U C019 H019 120.3 . . ? C010 C01A H01J 109.5 . . ? C010 C01A H01K 109.5 . . ? C010 C01A H01L 109.5 . . ? H01J C01A H01K 109.5 . . ? H01J C01A H01L 109.5 . . ? H01K C01A H01L 109.5 . . ? C01F C01B S08 109.7(4) . . ? C01F C01B C01H 109.4(4) . . ? C01H C01B S08 108.7(6) . . ? C01J C01B S08 107.9(8) . . ? C01J C01B C01F 110.4(10) . . ? C01J C01B C01H 110.7(10) . . ? C010 C01C H01M 109.5 . . ? C010 C01C H01N 109.5 . . ? C010 C01C H01O 109.5 . . ? H01M C01C H01N 109.5 . . ? H01M C01C H01O 109.5 . . ? H01N C01C H01O 109.5 . . ? F00F C01D C00Z 111.8(13) . . ? F00Q C01D F00F 106.1(13) . . ? F00Q C01D F00R 109.5(15) . . ? F00Q C01D C00Z 114.2(11) . . ? F00R C01D F00F 103.0(12) . . ? F00R C01D C00Z 111.6(13) . . ? C010 C01E H01P 109.5 . . ? C010 C01E H01Q 109.5 . . ? C010 C01E H01R 109.5 . . ? H01P C01E H01Q 109.5 . . ? H01P C01E H01R 109.5 . . ? H01Q C01E H01R 109.5 . . ? C01B C01F H01S 109.5 . . ? C01B C01F H01T 109.5 . . ? C01B C01F H01U 109.5 . . ? H01S C01F H01T 109.5 . . ? H01S C01F H01U 109.5 . . ? H01T C01F H01U 109.5 . . ? F00P C01G F013 105.0(12) . . ? F00P C01G C017 113.3(13) . . ? F013 C01G C017 111.7(14) . . ? F016 C01G F00P 107.6(16) . . ? F016 C01G F013 107.7(16) . . ? F016 C01G C017 111.3(12) . . ? C01B C01H H01V 109.5 . . ? C01B C01H H01W 109.5 . . ? C01B C01H H01X 109.5 . . ? H01V C01H H01W 109.5 . . ? H01V C01H H01X 109.5 . . ? H01W C01H H01X 109.5 . . ? C01B C01J H01Y 109.5 . . ? C01B C01J H 109.5 . . ? C01B C01J HA 109.5 . . ? H01Y C01J H 109.5 . . ? H01Y C01J HA 109.5 . . ? H C01J HA 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 Cu01 Cu01 3.014(3) 2_666 ? Cu01 Cu02 2.7780(15) 2_666 ? Cu01 Cu03 2.7932(18) . ? Cu01 Cu03 2.6704(17) 2_666 ? Cu01 Cu04 2.6018(16) . ? Cu01 S07 2.145(3) . ? Cu01 S08 2.176(3) . ? Cu02 S06 2.210(3) . ? Cu02 S07 2.280(2) 2_666 ? Cu02 N00B 1.980(8) . ? Cu03 Cu05 2.6880(16) . ? Cu03 S06 2.262(3) . ? Cu03 S07 2.501(3) . ? Cu03 S08 2.472(3) 2_666 ? Cu03 O00A 2.073(7) . ? Cu04 S06 2.218(3) . ? Cu04 S08 2.249(3) . ? Cu04 O00D 1.995(9) . ? Cu05 S07 2.260(3) . ? Cu05 S08 2.278(3) 2_666 ? Cu05 O009 2.108(7) . ? Cu05 N00C 2.013(8) . ? S06 C00Y 1.870(9) . ? S07 C010 1.898(12) . ? S08 C01B 1.823(8) . ? O009 C00Z 1.220(12) . ? O00A C00Z 1.244(12) . ? N00B C00J 1.348(12) . ? N00B C00K 1.330(13) . ? N00C C00L 1.327(12) . ? N00C C00U 1.351(13) . ? O00D C017 1.249(14) . ? O00E C017 1.143(14) . ? F00F C01D 1.331(18) . ? C00G C00H 1.377(13) . ? C00G C00I 1.484(13) . ? C00G C00S 1.403(14) . ? C00H H00H 0.9300 . ? C00H C00J 1.360(13) . ? C00I C00V 1.391(13) . ? C00I C00X 1.381(13) . ? C00J H00J 0.9300 . ? C00K H00K 0.9300 . ? C00K C00S 1.357(14) . ? C00L H00L 0.9300 . ? C00L C00O 1.390(13) . ? C00M C00N 1.500(13) . ? C00M C00T 1.377(13) . ? C00M C00W 1.365(14) . ? C00N C00O 1.388(14) . ? C00N C019 1.395(14) . ? C00O H00O 0.9300 . ? F00P C01G 1.320(17) . ? F00Q C01D 1.287(15) . ? F00R C01D 1.289(18) . ? C00S H00S 0.9300 . ? C00T H00T 0.9300 . ? C00T C00W 1.401(14) 2_655 ? C00U H00U 0.9300 . ? C00U C019 1.377(14) . ? C00V H00V 0.9300 . ? C00V C00X 1.386(14) 2_577 ? C00W H00W 0.9300 . ? C00X H00X 0.9300 . ? C00Y C012 1.540(15) . ? C00Y C014 1.525(15) . ? C00Y C015 1.517(16) . ? C00Z C01D 1.537(15) . ? C010 C01A 1.535(16) . ? C010 C01C 1.483(15) . ? C010 C01E 1.531(17) . ? C012 H01A 0.9600 . ? C012 H01B 0.9600 . ? C012 H01C 0.9600 . ? F013 C01G 1.366(19) . ? C014 H01D 0.9600 . ? C014 H01E 0.9600 . ? C014 H01F 0.9600 . ? C015 H01G 0.9600 . ? C015 H01H 0.9600 . ? C015 H01I 0.9600 . ? F016 C01G 1.295(17) . ? C017 C01G 1.59(2) . ? C019 H019 0.9300 . ? C01A H01J 0.9600 . ? C01A H01K 0.9600 . ? C01A H01L 0.9600 . ? C01B C01F 1.54100(15) . ? C01B C01H 1.54100(18) . ? C01B C01J 1.529(9) . ? C01C H01M 0.9600 . ? C01C H01N 0.9600 . ? C01C H01O 0.9600 . ? C01E H01P 0.9600 . ? C01E H01Q 0.9600 . ? C01E H01R 0.9600 . ? C01F H01S 0.9600 . ? C01F H01T 0.9600 . ? C01F H01U 0.9600 . ? C01H H01V 0.9600 . ? C01H H01W 0.9600 . ? C01H H01X 0.9600 . ? C01J H01Y 0.9600 . ? C01J H 0.9600 . ? C01J HA 0.9600 . ? 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 Cu01 S07 C010 C01A -169.7(6) . . . . ? Cu01 S07 C010 C01C 72.1(9) . . . . ? Cu01 S07 C010 C01E -50.1(9) . . . . ? Cu01 S08 C01B C01F -78.2(4) . . . . ? Cu01 S08 C01B C01H 41.3(4) . . . . ? Cu01 S08 C01B C01J 161.4(10) . . . . ? Cu02 S06 C00Y C012 -176.2(7) . . . . ? Cu02 S06 C00Y C014 -57.3(8) . . . . ? Cu02 S06 C00Y C015 63.2(8) . . . . ? Cu02 S07 C010 C01A -84.8(8) 2_666 . . . ? Cu02 S07 C010 C01C 157.0(7) 2_666 . . . ? Cu02 S07 C010 C01E 34.8(10) 2_666 . . . ? Cu02 N00B C00J C00H -173.6(8) . . . . ? Cu02 N00B C00K C00S 174.8(9) . . . . ? Cu03 S06 C00Y C012 55.7(9) . . . . ? Cu03 S06 C00Y C014 174.5(7) . . . . ? Cu03 S06 C00Y C015 -64.9(8) . . . . ? Cu03 S07 C010 C01A 109.6(7) . . . . ? Cu03 S07 C010 C01C -8.6(10) . . . . ? Cu03 S07 C010 C01E -130.8(8) . . . . ? Cu03 S08 C01B C01F -154.4(4) 2_666 . . . ? Cu03 S08 C01B C01H -34.9(4) 2_666 . . . ? Cu03 S08 C01B C01J 85.3(10) 2_666 . . . ? Cu03 O00A C00Z O009 -1(2) . . . . ? Cu03 O00A C00Z C01D 178.7(10) . . . . ? Cu04 S06 C00Y C012 -58.7(8) . . . . ? Cu04 S06 C00Y C014 60.2(8) . . . . ? Cu04 S06 C00Y C015 -179.3(6) . . . . ? Cu04 S08 C01B C01F 2.4(5) . . . . ? Cu04 S08 C01B C01H 122.0(3) . . . . ? Cu04 S08 C01B C01J -117.9(10) . . . . ? Cu04 O00D C017 O00E 3(2) . . . . ? Cu04 O00D C017 C01G -176.5(8) . . . . ? Cu05 S07 C010 C01A 30.6(8) . . . . ? Cu05 S07 C010 C01C -87.6(9) . . . . ? Cu05 S07 C010 C01E 150.2(8) . . . . ? Cu05 S08 C01B C01F 128.9(4) 2_666 . . . ? Cu05 S08 C01B C01H -111.5(3) 2_666 . . . ? Cu05 S08 C01B C01J 8.6(10) 2_666 . . . ? Cu05 O009 C00Z O00A -7(2) . . . . ? Cu05 O009 C00Z C01D 173.3(10) . . . . ? Cu05 N00C C00L C00O 169.9(8) . . . . ? Cu05 N00C C00U C019 -172.2(10) . . . . ? O009 C00Z C01D F00F 132.2(14) . . . . ? O009 C00Z C01D F00Q 12(2) . . . . ? O009 C00Z C01D F00R -113.1(15) . . . . ? O00A C00Z C01D F00F -47.4(18) . . . . ? O00A C00Z C01D F00Q -167.8(15) . . . . ? O00A C00Z C01D F00R 67.3(18) . . . . ? N00B C00K C00S C00G 0.3(18) . . . . ? N00C C00L C00O C00N 1.7(17) . . . . ? N00C C00U C019 C00N 2(2) . . . . ? O00D C017 C01G F00P -173.8(13) . . . . ? O00D C017 C01G F013 -55.6(15) . . . . ? O00D C017 C01G F016 64.9(19) . . . . ? O00E C017 C01G F00P 7(2) . . . . ? O00E C017 C01G F013 125.1(14) . . . . ? O00E C017 C01G F016 -114.5(17) . . . . ? C00G C00H C00J N00B -2.8(16) . . . . ? C00G C00I C00V C00X -178.3(11) . . . 2_577 ? C00G C00I C00X C00V 178.3(11) . . . 2_577 ? C00H C00G C00I C00V -146.9(11) . . . . ? C00H C00G C00I C00X 32.6(16) . . . . ? C00H C00G C00S C00K 0.9(16) . . . . ? C00I C00G C00H C00J 180.0(9) . . . . ? C00I C00G C00S C00K -178.8(10) . . . . ? C00J N00B C00K C00S -2.6(16) . . . . ? C00K N00B C00J C00H 3.8(16) . . . . ? C00L N00C C00U C019 -1.0(18) . . . . ? C00M C00N C00O C00L -176.7(11) . . . . ? C00M C00N C019 C00U 175.3(11) . . . . ? C00N C00M C00T C00W -179.9(11) . . . 2_655 ? C00N C00M C00W C00T 179.9(11) . . . 2_655 ? C00O C00N C019 C00U -0.8(19) . . . . ? C00S C00G C00H C00J 0.3(15) . . . . ? C00S C00G C00I C00V 32.8(16) . . . . ? C00S C00G C00I C00X -147.7(11) . . . . ? C00T C00M C00N C00O -144.5(12) . . . . ? C00T C00M C00N C019 39.7(17) . . . . ? C00T C00M C00W C00T -2(2) . . . 2_655 ? C00U N00C C00L C00O -0.8(17) . . . . ? C00V C00I C00X C00V -2(2) . . . 2_577 ? C00W C00M C00N C00O 33.3(18) . . . . ? C00W C00M C00N C019 -142.5(12) . . . . ? C00W C00M C00T C00W 2(2) . . . 2_655 ? C00X C00I C00V C00X 2(2) . . . 2_577 ? C019 C00N C00O C00L -0.8(17) . . . . ? 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 -0.420 0.126 777.7 191.0 '3.4 CHCl3'