#------------------------------------------------------------------------------ #$Date: 2019-08-15 03:24:05 +0300 (Thu, 15 Aug 2019) $ #$Revision: 217533 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/22/1552227.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_1552227 loop_ _publ_author_name 'Tong, Ka Yan' 'Zhao, Jia' 'Tse, Chun-Wai' 'Wan, Pui-Ki' 'Rong, Jianhui' 'Au-Yeung, Ho Yu' _publ_section_title ; Selective Catecholamine Detection in Living Cells by a Copper-based Oxidative Reactivity ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/C9SC03338F _journal_year 2019 _chemical_formula_moiety '2(C26 H27 Cl Cu N3 O3 S), Cl4 Cu, 2(C H4 O)' _chemical_formula_sum 'C54 H62 Cl6 Cu3 N6 O8 S2' _chemical_formula_weight 1390.53 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2018-07-05 deposited with the CCDC. 2019-08-12 downloaded from the CCDC. ; _cell_angle_alpha 88.34(3) _cell_angle_beta 84.94(3) _cell_angle_gamma 87.51(3) _cell_formula_units_Z 2 _cell_length_a 13.36(3) _cell_length_b 13.86(3) _cell_length_c 15.84(3) _cell_measurement_reflns_used 201 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 25.0071 _cell_measurement_theta_min 2.4204 _cell_volume 2918(11) _computing_cell_refinement 'SAINT V8.34A (Bruker AXS Inc., 2013)' _computing_data_collection 'APEX3 v2015.5-2 (Bruker-AXS, 2015)' _computing_data_reduction 'SAINT V8.34A (Bruker AXS Inc., 2013)' _computing_molecular_graphics 'shelXle (C.B. Huebschle, rev 717)' _computing_publication_material 'XP, VERSION 5' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' _diffrn_ambient_temperature 173(2) _diffrn_detector_area_resol_mean 10.4167 _diffrn_measured_fraction_theta_full 0.972 _diffrn_measured_fraction_theta_max 0.972 _diffrn_measurement_device_type 'Bruker D8 VENTURE FIXED-CHI PHOTON 100 CMOS' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1201 _diffrn_reflns_av_unetI/netI 0.1886 _diffrn_reflns_Laue_measured_fraction_full 0.972 _diffrn_reflns_Laue_measured_fraction_max 0.972 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 24596 _diffrn_reflns_point_group_measured_fraction_full 0.972 _diffrn_reflns_point_group_measured_fraction_max 0.972 _diffrn_reflns_theta_full 25.208 _diffrn_reflns_theta_max 25.208 _diffrn_reflns_theta_min 2.167 _diffrn_source 'I\mS HB micro-focus sealed tube' _exptl_absorpt_coefficient_mu 1.488 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.6358 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.583 _exptl_crystal_description rod _exptl_crystal_F_000 1426 _exptl_crystal_size_max 0.108 _exptl_crystal_size_mid 0.041 _exptl_crystal_size_min 0.032 _refine_diff_density_max 1.484 _refine_diff_density_min -1.137 _refine_diff_density_rms 0.126 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.071 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 724 _refine_ls_number_reflns 10207 _refine_ls_number_restraints 45 _refine_ls_restrained_S_all 1.072 _refine_ls_R_factor_all 0.1890 _refine_ls_R_factor_gt 0.0944 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0088P)^2^+24.4884P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1395 _refine_ls_wR_factor_ref 0.1664 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5762 _reflns_number_total 10207 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9sc03338f2.cif _cod_data_source_block mo_CHEM0570 _cod_original_cell_volume 2917(10) _cod_database_code 1552227 _shelx_shelxl_version_number 2014/7 _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 0.856 _shelx_estimated_absorpt_t_max 0.954 _shelx_res_file ; mo_CHEM0570.res created by SHELXL-2014/7 TITL mo_CHEM0570_a.res in P-1 REM Old TITL mo_CHEM0570 in P-1 REM SHELXT solution in P-1 REM R1 0.225, Rweak 0.099, Alpha 0.128, Orientation as input REM Formula found by SHELXT: C56 N6 O6 S2 Cl6 Cu3 CELL 0.71073 13.3561 13.8601 15.8410 88.340 84.939 87.507 ZERR 2.000 0.0273 0.0286 0.0329 0.029 0.028 0.031 LATT 1 SFAC C H N O S CL CU UNIT 108 124 12 16 4 12 6 TEMP -100.150 SIZE 0.032 0.041 0.108 L.S. 10 BOND $H ACTA LIST 6 FMAP 2 SADI 0.001 O7 H7 O8 H8 SADI 0.001 H7 C53 H8 C54 PLAN 10 SIMU 0.005 O3 C26 C25 O2 SIMU 0.005 C27 C28 C29 C30 C31 WGHT 0.008800 24.488400 FVAR 0.22599 CU1 7 0.160505 0.580067 0.498796 11.00000 0.02679 0.01760 = 0.02774 0.00034 -0.00377 -0.00452 CL1 6 0.205563 0.423106 0.510716 11.00000 0.04238 0.02132 = 0.03281 0.00044 -0.01329 -0.00204 S1 5 0.061226 0.575388 0.628049 11.00000 0.02968 0.03623 = 0.03305 -0.00895 0.00324 -0.00882 O1 4 0.478781 0.518867 0.627858 11.00000 0.02113 0.02647 = 0.04132 -0.00106 -0.01220 -0.00471 O2 4 0.445312 0.180083 0.629446 11.00000 0.03380 0.02511 = 0.06708 0.01126 -0.00954 -0.00500 O3 4 0.424418 0.024015 0.630105 11.00000 0.05858 0.02812 = 0.12165 0.01230 -0.02732 -0.00261 N1 3 0.139765 0.575685 0.374487 11.00000 0.01827 0.03098 = 0.02683 0.00625 -0.00569 -0.00675 N2 3 0.106641 0.718299 0.481068 11.00000 0.01963 0.02415 = 0.04447 0.00159 0.00063 -0.00048 N3 3 0.296025 0.661520 0.522651 11.00000 0.02029 0.01634 = 0.03504 -0.00468 0.00107 -0.00266 C1 1 0.175372 0.510144 0.319455 11.00000 0.02543 0.02561 = 0.02649 -0.00839 0.00385 -0.00889 AFIX 43 H1 2 0.215944 0.457801 0.339397 11.00000 -1.20000 AFIX 0 C2 1 0.157596 0.512732 0.235439 11.00000 0.03146 0.04844 = 0.02829 -0.00856 -0.00440 -0.01018 AFIX 43 H2 2 0.184812 0.464316 0.197755 11.00000 -1.20000 AFIX 0 C3 1 0.098372 0.589040 0.208754 11.00000 0.05473 0.06955 = 0.03949 0.00963 -0.02544 -0.02588 AFIX 43 H3 2 0.084271 0.594318 0.151022 11.00000 -1.20000 AFIX 0 C4 1 0.059619 0.657190 0.263907 11.00000 0.03667 0.04196 = 0.04764 0.02031 -0.01558 -0.02068 AFIX 43 H4 2 0.018957 0.709997 0.244927 11.00000 -1.20000 AFIX 0 C5 1 0.079925 0.648824 0.347382 11.00000 0.02081 0.04087 = 0.03060 0.00954 -0.00732 -0.01189 C6 1 0.037424 0.715909 0.414085 11.00000 0.02062 0.04117 = 0.05140 0.00881 -0.00113 0.01399 AFIX 23 H6A 2 0.027619 0.781547 0.389040 11.00000 -1.20000 H6B 2 -0.028811 0.693979 0.438430 11.00000 -1.20000 AFIX 0 C7 1 0.056367 0.757389 0.561193 11.00000 0.02143 0.03225 = 0.05584 -0.01298 -0.00019 0.00820 AFIX 23 H7A 2 0.013755 0.814956 0.547464 11.00000 -1.20000 H7B 2 0.108400 0.778449 0.596671 11.00000 -1.20000 AFIX 0 H7 2 0.750691 0.145074 -0.051979 11.00000 0.08763 C8 1 -0.007178 0.686403 0.610970 11.00000 0.03228 0.04905 = 0.03035 -0.01763 0.00387 -0.01487 AFIX 23 H8A 2 -0.066522 0.674039 0.580192 11.00000 -1.20000 H8B 2 -0.031598 0.713937 0.666364 11.00000 -1.20000 AFIX 0 H8 2 0.194481 0.252270 0.227931 11.00000 0.06859 C9 1 0.140287 0.605455 0.708599 11.00000 0.02398 0.02987 = 0.03638 -0.00147 -0.00710 -0.00181 AFIX 23 H9A 2 0.197756 0.557848 0.708338 11.00000 -1.20000 H9B 2 0.167672 0.669788 0.694701 11.00000 -1.20000 AFIX 0 C10 1 0.087150 0.606971 0.795075 11.00000 0.03720 0.03548 = 0.03993 -0.01361 -0.00298 0.00816 AFIX 137 H10A 2 0.030740 0.654691 0.796179 11.00000 -1.50000 H10B 2 0.133957 0.624312 0.835908 11.00000 -1.50000 H10C 2 0.061720 0.542909 0.810152 11.00000 -1.50000 AFIX 0 C11 1 0.193719 0.776116 0.449933 11.00000 0.03158 0.02405 = 0.06025 0.01180 -0.01021 -0.00809 AFIX 23 H11A 2 0.174044 0.845696 0.453146 11.00000 -1.20000 H11B 2 0.213478 0.761570 0.389791 11.00000 -1.20000 AFIX 0 C12 1 0.281533 0.754813 0.500930 11.00000 0.02427 0.03003 = 0.04219 -0.00045 0.00319 -0.01160 C13 1 0.343845 0.825880 0.519296 11.00000 0.03979 0.02033 = 0.04050 -0.00374 -0.00015 -0.00932 AFIX 43 H13 2 0.328992 0.891418 0.504099 11.00000 -1.20000 AFIX 0 C14 1 0.427007 0.801081 0.559503 11.00000 0.03580 0.02468 = 0.04941 -0.00764 -0.00425 -0.01135 AFIX 43 H14 2 0.471753 0.848595 0.573110 11.00000 -1.20000 AFIX 0 C15 1 0.444738 0.705211 0.580024 11.00000 0.02208 0.04450 = 0.04671 0.00105 -0.00953 -0.00978 AFIX 43 H15 2 0.503341 0.685382 0.606886 11.00000 -1.20000 AFIX 0 C16 1 0.377773 0.638173 0.561698 11.00000 0.02018 0.02628 = 0.03205 -0.00436 0.00122 -0.00418 C17 1 0.392655 0.532117 0.582212 11.00000 0.01856 0.02656 = 0.02877 -0.00141 -0.00564 -0.00582 AFIX 23 H17A 2 0.332827 0.508426 0.616693 11.00000 -1.20000 H17B 2 0.401981 0.495292 0.529274 11.00000 -1.20000 AFIX 0 C18 1 0.505364 0.426603 0.648972 11.00000 0.02002 0.03145 = 0.02892 -0.00686 0.00000 0.00238 C19 1 0.589010 0.416850 0.696158 11.00000 0.02768 0.04403 = 0.03025 -0.00628 0.00273 -0.00663 AFIX 43 H19 2 0.620783 0.472686 0.712195 11.00000 -1.20000 AFIX 0 C20 1 0.624763 0.327994 0.719008 11.00000 0.01608 0.05970 = 0.03457 0.00137 -0.01560 -0.00711 AFIX 43 H20 2 0.682928 0.321892 0.749524 11.00000 -1.20000 AFIX 0 C21 1 0.577948 0.246169 0.698617 11.00000 0.01762 0.05093 = 0.02897 0.01040 -0.00101 0.00446 C22 1 0.495411 0.257420 0.652492 11.00000 0.02724 0.03358 = 0.02511 0.00102 0.00085 -0.00769 C23 1 0.457680 0.347013 0.627261 11.00000 0.01821 0.02855 = 0.02889 0.00302 -0.00076 -0.00231 AFIX 43 H23 2 0.400307 0.353042 0.595768 11.00000 -1.20000 AFIX 0 C24 1 0.612313 0.148527 0.717049 11.00000 0.02838 0.05480 = 0.04704 0.01263 -0.00251 0.00741 AFIX 43 H24 2 0.670532 0.137439 0.746922 11.00000 -1.20000 AFIX 0 C25 1 0.563942 0.073860 0.692966 11.00000 0.04151 0.03128 = 0.07665 0.01723 -0.00780 -0.00149 AFIX 43 H25 2 0.588962 0.010232 0.705144 11.00000 -1.20000 AFIX 0 C26 1 0.475666 0.086708 0.649421 11.00000 0.04145 0.02919 = 0.07728 0.01377 -0.01140 -0.00436 CU2 7 0.797888 0.787069 0.177475 11.00000 0.02697 0.02366 = 0.02294 0.00088 -0.00739 -0.00356 CL2 6 0.793393 0.636573 0.229097 11.00000 0.03546 0.02900 = 0.04097 0.00708 -0.01104 -0.00230 S2 5 0.921831 0.744696 0.063635 11.00000 0.03034 0.04374 = 0.02730 -0.00212 -0.00340 -0.00325 O4 4 0.516121 0.601616 0.098601 11.00000 0.02970 0.02468 = 0.03929 -0.00266 -0.01151 -0.01066 O5 4 0.665189 0.316164 0.211687 11.00000 0.03332 0.01953 = 0.05306 0.00051 -0.00328 -0.00988 O6 4 0.739646 0.186346 0.264764 11.00000 0.04069 0.03482 = 0.08077 0.00582 -0.00255 -0.00187 N4 3 0.818022 0.848339 0.288276 11.00000 0.02284 0.03032 = 0.02379 0.00385 -0.00571 -0.00031 N5 3 0.814382 0.924906 0.135676 11.00000 0.02953 0.02435 = 0.02524 0.00915 -0.00806 -0.01087 N6 3 0.649445 0.815492 0.128845 11.00000 0.02420 0.02505 = 0.02535 0.00183 -0.00929 -0.00053 C27 1 0.794516 0.811190 0.366175 11.00000 0.03564 0.04862 = 0.02642 0.00059 -0.00813 0.00985 AFIX 43 H27 2 0.766751 0.749179 0.372548 11.00000 -1.20000 AFIX 0 C28 1 0.810081 0.861731 0.437113 11.00000 0.04532 0.05491 = 0.03277 -0.00174 -0.01163 0.01600 AFIX 43 H28 2 0.794288 0.834716 0.492232 11.00000 -1.20000 AFIX 0 C29 1 0.848423 0.950908 0.426859 11.00000 0.05092 0.05316 = 0.03612 -0.01336 -0.01429 0.01593 AFIX 43 H29 2 0.859412 0.986779 0.475166 11.00000 -1.20000 AFIX 0 C30 1 0.871228 0.989221 0.347564 11.00000 0.04424 0.04593 = 0.03670 -0.01158 -0.01714 0.01141 AFIX 43 H30 2 0.898172 1.051478 0.339685 11.00000 -1.20000 AFIX 0 C31 1 0.854328 0.935932 0.280599 11.00000 0.03266 0.03974 = 0.03236 -0.01048 -0.01513 0.00513 C32 1 0.879250 0.970921 0.191105 11.00000 0.02516 0.02799 = 0.03913 -0.01114 -0.01786 -0.00709 AFIX 23 H32A 2 0.868663 1.041993 0.187187 11.00000 -1.20000 H32B 2 0.950720 0.954576 0.173199 11.00000 -1.20000 AFIX 0 C33 1 0.851516 0.932604 0.045171 11.00000 0.04558 0.04191 = 0.02304 0.00930 -0.00439 -0.01898 AFIX 23 H33A 2 0.867653 1.000430 0.030541 11.00000 -1.20000 H33B 2 0.797935 0.914485 0.009980 11.00000 -1.20000 AFIX 0 C34 1 0.944455 0.867722 0.025238 11.00000 0.03919 0.05949 = 0.02110 0.00258 0.00160 -0.02056 AFIX 23 H34A 2 1.001734 0.892637 0.052447 11.00000 -1.20000 H34B 2 0.962164 0.867957 -0.036783 11.00000 -1.20000 AFIX 0 C35 1 0.848396 0.699385 -0.015818 11.00000 0.05253 0.03654 = 0.02968 -0.00663 0.00213 -0.01120 AFIX 23 H35A 2 0.777676 0.723921 -0.006446 11.00000 -1.20000 H35B 2 0.875642 0.721190 -0.073011 11.00000 -1.20000 AFIX 0 C36 1 0.853643 0.589884 -0.008936 11.00000 0.05564 0.05910 = 0.05153 -0.02345 -0.00025 -0.00759 AFIX 137 H36A 2 0.810272 0.563701 -0.048721 11.00000 -1.50000 H36B 2 0.830864 0.569144 0.048995 11.00000 -1.50000 H36C 2 0.923181 0.566091 -0.022637 11.00000 -1.50000 AFIX 0 C37 1 0.712899 0.973268 0.147548 11.00000 0.03837 0.02480 = 0.02943 0.00488 -0.00752 0.00375 AFIX 23 H37A 2 0.712358 1.034415 0.113673 11.00000 -1.20000 H37B 2 0.697831 0.989334 0.207951 11.00000 -1.20000 AFIX 0 C38 1 0.633091 0.910688 0.121267 11.00000 0.03212 0.03193 = 0.01155 -0.00278 -0.00635 -0.00082 C39 1 0.545607 0.951654 0.094731 11.00000 0.03738 0.03398 = 0.03318 0.01002 -0.00605 0.00614 AFIX 43 H39 2 0.535682 1.019925 0.092040 11.00000 -1.20000 AFIX 0 C40 1 0.472504 0.893370 0.072092 11.00000 0.03429 0.04777 = 0.03783 0.01197 -0.00852 0.00013 AFIX 43 H40 2 0.412493 0.920384 0.051454 11.00000 -1.20000 AFIX 0 C41 1 0.488177 0.794607 0.079996 11.00000 0.03060 0.03683 = 0.02981 0.00307 -0.00914 -0.00889 AFIX 43 H41 2 0.438537 0.752153 0.065986 11.00000 -1.20000 AFIX 0 C42 1 0.577374 0.758707 0.108652 11.00000 0.03092 0.03146 = 0.01953 0.00233 0.00024 -0.00736 C43 1 0.597753 0.653045 0.123567 11.00000 0.02343 0.03529 = 0.03362 0.00381 0.00006 -0.00517 AFIX 23 H43A 2 0.660755 0.631891 0.090361 11.00000 -1.20000 H43B 2 0.605941 0.639701 0.184361 11.00000 -1.20000 AFIX 0 C44 1 0.517032 0.505944 0.118380 11.00000 0.02924 0.03071 = 0.02558 -0.01097 -0.00034 -0.00817 C45 1 0.432619 0.457580 0.101713 11.00000 0.02668 0.03539 = 0.03420 -0.00664 -0.01053 -0.00481 AFIX 43 H45 2 0.379049 0.491044 0.076143 11.00000 -1.20000 AFIX 0 C46 1 0.426942 0.362442 0.122066 11.00000 0.02652 0.03829 = 0.03813 -0.01505 -0.00283 -0.02030 AFIX 43 H46 2 0.369085 0.329813 0.109674 11.00000 -1.20000 AFIX 0 C47 1 0.502977 0.310633 0.160564 11.00000 0.02497 0.03823 = 0.03011 -0.01414 -0.00023 -0.01268 C48 1 0.587260 0.362161 0.174578 11.00000 0.02525 0.03089 = 0.02810 -0.01211 0.00059 0.00144 C49 1 0.595827 0.458182 0.155194 11.00000 0.02315 0.02109 = 0.03069 -0.01021 -0.00109 -0.00871 AFIX 43 H49 2 0.653914 0.491065 0.166599 11.00000 -1.20000 AFIX 0 C50 1 0.500373 0.211839 0.187356 11.00000 0.04476 0.02848 = 0.05055 -0.01021 0.01785 -0.01828 AFIX 43 H50 2 0.443733 0.175650 0.178060 11.00000 -1.20000 AFIX 0 C51 1 0.575792 0.169893 0.224991 11.00000 0.03758 0.03205 = 0.04688 -0.00785 0.00864 -0.00081 AFIX 43 H51 2 0.570704 0.104814 0.244873 11.00000 -1.20000 AFIX 0 C52 1 0.665112 0.219765 0.236695 11.00000 0.04398 0.04502 = 0.04196 0.00026 0.00542 -0.00192 CU3 7 0.158286 0.028186 0.220557 11.00000 0.04670 0.03679 = 0.04998 -0.00274 -0.01400 -0.00209 CL3 6 0.289475 0.077245 0.134028 11.00000 0.03467 0.08041 = 0.04903 -0.00784 -0.01434 -0.00323 CL4 6 0.144801 -0.124792 0.179848 11.00000 0.04934 0.03563 = 0.09863 -0.01893 -0.02012 -0.00024 CL5 6 0.051224 0.155506 0.206509 11.00000 0.04628 0.03638 = 0.04080 -0.00069 -0.00726 0.00422 CL6 6 0.130727 0.007424 0.360130 11.00000 0.11746 0.07737 = 0.04058 0.01176 -0.00980 0.02009 SADI 0.001 C53 O7 C54 O8 O8 4 0.236616 0.289959 0.252242 11.00000 0.08897 0.06550 = 0.11590 -0.01215 0.03151 -0.03244 C54 1 0.275978 0.245864 0.326004 11.00000 0.08713 0.10217 = 0.09372 -0.01603 0.00769 0.01047 AFIX 137 H54A 2 0.314245 0.186176 0.310275 11.00000 -1.50000 H54B 2 0.220332 0.230844 0.368208 11.00000 -1.50000 H54C 2 0.320270 0.290423 0.349963 11.00000 -1.50000 AFIX 0 O7 4 0.746746 0.164667 0.002052 11.00000 0.07886 0.08457 = 0.06590 0.00391 -0.00688 -0.01068 C53 1 0.779210 0.260985 0.009628 11.00000 0.10381 0.09627 = 0.11306 -0.04666 0.04117 -0.02457 AFIX 137 H53A 2 0.772985 0.296972 -0.043951 11.00000 -1.50000 H53B 2 0.849599 0.258576 0.022849 11.00000 -1.50000 H53C 2 0.737248 0.293278 0.055168 11.00000 -1.50000 REM ##### REM ##### REM ##### AFIX 0 HKLF 4 REM mo_CHEM0570_a.res in P-1 REM R1 = 0.0944 for 5762 Fo > 4sig(Fo) and 0.1890 for all 10207 data REM 724 parameters refined using 45 restraints END WGHT 0.0089 24.4825 REM Highest difference peak 1.484, deepest hole -1.137, 1-sigma level 0.126 Q1 1 0.1750 0.0305 0.1528 11.00000 0.05 1.48 Q2 1 0.1295 0.4411 0.5270 11.00000 0.05 0.70 Q3 1 0.7769 0.7666 0.1255 11.00000 0.05 0.57 Q4 1 0.0389 0.1630 0.2766 11.00000 0.05 0.57 Q5 1 0.0587 0.6413 0.6234 11.00000 0.05 0.57 Q6 1 0.1602 0.5622 0.4378 11.00000 0.05 0.54 Q7 1 0.1423 0.4024 0.4563 11.00000 0.05 0.54 Q8 1 0.0890 0.0742 0.2862 11.00000 0.05 0.53 Q9 1 0.1493 0.6035 0.5600 11.00000 0.05 0.53 Q10 1 0.6754 0.2241 0.7891 11.00000 0.05 0.50 ; _shelx_res_checksum 33170 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 Cu1 Cu 0.16051(8) 0.58007(8) 0.49880(7) 0.0239(3) Uani 1 1 d . . Cl1 Cl 0.20556(18) 0.42311(16) 0.51072(14) 0.0316(6) Uani 1 1 d . . S1 S 0.06123(18) 0.57539(18) 0.62805(15) 0.0330(6) Uani 1 1 d . . O1 O 0.4788(4) 0.5189(4) 0.6279(4) 0.0290(15) Uani 1 1 d . . O2 O 0.4453(5) 0.1801(4) 0.6294(4) 0.0418(16) Uani 1 1 d . U O3 O 0.4244(6) 0.0240(5) 0.6301(6) 0.069(2) Uani 1 1 d . U N1 N 0.1398(5) 0.5757(5) 0.3745(4) 0.0251(18) Uani 1 1 d . . N2 N 0.1066(5) 0.7183(5) 0.4811(5) 0.0297(19) Uani 1 1 d . . N3 N 0.2960(5) 0.6615(5) 0.5227(4) 0.0240(17) Uani 1 1 d . . C1 C 0.1754(6) 0.5101(6) 0.3195(5) 0.026(2) Uani 1 1 d . . H1 H 0.2159 0.4578 0.3394 0.031 Uiso 1 1 calc R U C2 C 0.1576(7) 0.5127(7) 0.2354(6) 0.036(2) Uani 1 1 d . . H2 H 0.1848 0.4643 0.1978 0.043 Uiso 1 1 calc R U C3 C 0.0984(8) 0.5890(9) 0.2088(7) 0.053(3) Uani 1 1 d . . H3 H 0.0843 0.5943 0.1510 0.063 Uiso 1 1 calc R U C4 C 0.0596(7) 0.6572(8) 0.2639(7) 0.041(3) Uani 1 1 d . . H4 H 0.0190 0.7100 0.2449 0.049 Uiso 1 1 calc R U C5 C 0.0799(6) 0.6488(7) 0.3474(6) 0.030(2) Uani 1 1 d . . C6 C 0.0374(7) 0.7159(7) 0.4141(6) 0.038(3) Uani 1 1 d . . H6A H 0.0276 0.7815 0.3890 0.046 Uiso 1 1 calc R U H6B H -0.0288 0.6940 0.4384 0.046 Uiso 1 1 calc R U C7 C 0.0564(7) 0.7574(7) 0.5612(6) 0.037(3) Uani 1 1 d . . H7A H 0.0138 0.8150 0.5475 0.044 Uiso 1 1 calc R U H7B H 0.1084 0.7784 0.5967 0.044 Uiso 1 1 calc R U H7 H 0.751(6) 0.145(2) -0.0520(18) 0.09(5) Uiso 1 1 d D . C8 C -0.0072(7) 0.6864(7) 0.6110(6) 0.037(3) Uani 1 1 d . . H8A H -0.0665 0.6740 0.5802 0.044 Uiso 1 1 calc R U H8B H -0.0316 0.7139 0.6664 0.044 Uiso 1 1 calc R U H8 H 0.194(3) 0.252(3) 0.228(2) 0.07(4) Uiso 1 1 d D . C9 C 0.1403(6) 0.6055(7) 0.7086(5) 0.030(2) Uani 1 1 d . . H9A H 0.1978 0.5578 0.7083 0.036 Uiso 1 1 calc R U H9B H 0.1677 0.6698 0.6947 0.036 Uiso 1 1 calc R U C10 C 0.0871(7) 0.6070(7) 0.7951(6) 0.038(3) Uani 1 1 d . . H10A H 0.0307 0.6547 0.7962 0.056 Uiso 1 1 calc R U H10B H 0.1340 0.6243 0.8359 0.056 Uiso 1 1 calc R U H10C H 0.0617 0.5429 0.8102 0.056 Uiso 1 1 calc R U C11 C 0.1937(7) 0.7761(7) 0.4499(6) 0.038(3) Uani 1 1 d . . H11A H 0.1740 0.8457 0.4531 0.046 Uiso 1 1 calc R U H11B H 0.2135 0.7616 0.3898 0.046 Uiso 1 1 calc R U C12 C 0.2815(7) 0.7548(7) 0.5009(6) 0.032(2) Uani 1 1 d . . C13 C 0.3438(7) 0.8259(7) 0.5193(6) 0.033(2) Uani 1 1 d . . H13 H 0.3290 0.8914 0.5041 0.040 Uiso 1 1 calc R U C14 C 0.4270(7) 0.8011(7) 0.5595(6) 0.036(2) Uani 1 1 d . . H14 H 0.4718 0.8486 0.5731 0.043 Uiso 1 1 calc R U C15 C 0.4447(7) 0.7052(7) 0.5800(6) 0.037(3) Uani 1 1 d . . H15 H 0.5033 0.6854 0.6069 0.045 Uiso 1 1 calc R U C16 C 0.3778(6) 0.6382(6) 0.5617(6) 0.026(2) Uani 1 1 d . . C17 C 0.3927(6) 0.5321(6) 0.5822(5) 0.024(2) Uani 1 1 d . . H17A H 0.3328 0.5084 0.6167 0.029 Uiso 1 1 calc R U H17B H 0.4020 0.4953 0.5293 0.029 Uiso 1 1 calc R U C18 C 0.5054(6) 0.4266(7) 0.6490(5) 0.027(2) Uani 1 1 d . . C19 C 0.5890(7) 0.4169(7) 0.6962(6) 0.034(2) Uani 1 1 d . . H19 H 0.6208 0.4727 0.7122 0.041 Uiso 1 1 calc R U C20 C 0.6248(7) 0.3280(8) 0.7190(6) 0.036(3) Uani 1 1 d . . H20 H 0.6829 0.3219 0.7495 0.043 Uiso 1 1 calc R U C21 C 0.5779(7) 0.2462(7) 0.6986(6) 0.033(2) Uani 1 1 d . . C22 C 0.4954(7) 0.2574(7) 0.6525(5) 0.029(2) Uani 1 1 d . . C23 C 0.4577(6) 0.3470(6) 0.6273(5) 0.025(2) Uani 1 1 d . . H23 H 0.4003 0.3530 0.5958 0.030 Uiso 1 1 calc R U C24 C 0.6123(7) 0.1485(8) 0.7170(6) 0.044(3) Uani 1 1 d . . H24 H 0.6705 0.1374 0.7469 0.053 Uiso 1 1 calc R U C25 C 0.5639(8) 0.0739(8) 0.6930(7) 0.050(2) Uani 1 1 d . U H25 H 0.5890 0.0102 0.7051 0.060 Uiso 1 1 calc R U C26 C 0.4757(8) 0.0867(8) 0.6494(7) 0.0491(19) Uani 1 1 d . U Cu2 Cu 0.79789(8) 0.78707(8) 0.17747(7) 0.0242(3) Uani 1 1 d . . Cl2 Cl 0.79339(18) 0.63657(17) 0.22910(15) 0.0348(6) Uani 1 1 d . . S2 S 0.92183(18) 0.74470(19) 0.06364(15) 0.0337(6) Uani 1 1 d . . O4 O 0.5161(4) 0.6016(4) 0.0986(4) 0.0304(15) Uani 1 1 d . . O5 O 0.6652(5) 0.3162(4) 0.2117(4) 0.0351(16) Uani 1 1 d . . O6 O 0.7396(5) 0.1863(5) 0.2648(5) 0.052(2) Uani 1 1 d . . N4 N 0.8180(5) 0.8483(5) 0.2883(4) 0.0255(18) Uani 1 1 d . . N5 N 0.8144(5) 0.9249(5) 0.1357(4) 0.0259(18) Uani 1 1 d . . N6 N 0.6494(5) 0.8155(5) 0.1288(4) 0.0245(17) Uani 1 1 d . . C27 C 0.7945(7) 0.8112(8) 0.3662(6) 0.037(2) Uani 1 1 d . U H27 H 0.7668 0.7492 0.3725 0.044 Uiso 1 1 calc R U C28 C 0.8101(7) 0.8617(8) 0.4371(6) 0.0444(19) Uani 1 1 d . U H28 H 0.7943 0.8347 0.4922 0.053 Uiso 1 1 calc R U C29 C 0.8484(8) 0.9509(8) 0.4269(6) 0.0464(19) Uani 1 1 d . U H29 H 0.8594 0.9868 0.4752 0.056 Uiso 1 1 calc R U C30 C 0.8712(7) 0.9892(8) 0.3476(6) 0.0417(19) Uani 1 1 d . U H30 H 0.8982 1.0515 0.3397 0.050 Uiso 1 1 calc R U C31 C 0.8543(7) 0.9359(7) 0.2806(6) 0.034(2) Uani 1 1 d . U C32 C 0.8792(7) 0.9709(6) 0.1911(5) 0.029(2) Uani 1 1 d . . H32A H 0.8687 1.0420 0.1872 0.035 Uiso 1 1 calc R U H32B H 0.9507 0.9546 0.1732 0.035 Uiso 1 1 calc R U C33 C 0.8515(7) 0.9326(7) 0.0452(5) 0.036(3) Uani 1 1 d . . H33A H 0.8677 1.0004 0.0305 0.044 Uiso 1 1 calc R U H33B H 0.7979 0.9145 0.0100 0.044 Uiso 1 1 calc R U C34 C 0.9445(7) 0.8677(7) 0.0252(6) 0.040(3) Uani 1 1 d . . H34A H 1.0017 0.8926 0.0524 0.048 Uiso 1 1 calc R U H34B H 0.9622 0.8680 -0.0368 0.048 Uiso 1 1 calc R U C35 C 0.8484(8) 0.6994(7) -0.0158(6) 0.040(3) Uani 1 1 d . . H35A H 0.7777 0.7239 -0.0064 0.047 Uiso 1 1 calc R U H35B H 0.8756 0.7212 -0.0730 0.047 Uiso 1 1 calc R U C36 C 0.8536(8) 0.5899(8) -0.0089(7) 0.055(3) Uani 1 1 d . . H36A H 0.8103 0.5637 -0.0487 0.083 Uiso 1 1 calc R U H36B H 0.8309 0.5691 0.0490 0.083 Uiso 1 1 calc R U H36C H 0.9232 0.5661 -0.0226 0.083 Uiso 1 1 calc R U C37 C 0.7129(7) 0.9733(6) 0.1475(6) 0.031(2) Uani 1 1 d . . H37A H 0.7124 1.0344 0.1137 0.037 Uiso 1 1 calc R U H37B H 0.6978 0.9893 0.2080 0.037 Uiso 1 1 calc R U C38 C 0.6331(7) 0.9107(7) 0.1213(5) 0.025(2) Uani 1 1 d . . C39 C 0.5456(7) 0.9517(7) 0.0947(6) 0.035(2) Uani 1 1 d . . H39 H 0.5357 1.0199 0.0920 0.042 Uiso 1 1 calc R U C40 C 0.4725(7) 0.8934(7) 0.0721(6) 0.040(3) Uani 1 1 d . . H40 H 0.4125 0.9204 0.0515 0.048 Uiso 1 1 calc R U C41 C 0.4882(7) 0.7946(7) 0.0800(6) 0.032(2) Uani 1 1 d . . H41 H 0.4385 0.7522 0.0660 0.038 Uiso 1 1 calc R U C42 C 0.5774(7) 0.7587(7) 0.1087(5) 0.027(2) Uani 1 1 d . . C43 C 0.5978(6) 0.6530(6) 0.1236(6) 0.031(2) Uani 1 1 d . . H43A H 0.6608 0.6319 0.0904 0.037 Uiso 1 1 calc R U H43B H 0.6059 0.6397 0.1844 0.037 Uiso 1 1 calc R U C44 C 0.5170(7) 0.5059(7) 0.1184(5) 0.028(2) Uani 1 1 d . . C45 C 0.4326(7) 0.4576(7) 0.1017(6) 0.031(2) Uani 1 1 d . . H45 H 0.3790 0.4910 0.0761 0.038 Uiso 1 1 calc R U C46 C 0.4269(7) 0.3624(7) 0.1221(6) 0.033(2) Uani 1 1 d . . H46 H 0.3691 0.3298 0.1097 0.040 Uiso 1 1 calc R U C47 C 0.5030(7) 0.3106(7) 0.1606(6) 0.031(2) Uani 1 1 d . . C48 C 0.5873(7) 0.3622(7) 0.1746(5) 0.028(2) Uani 1 1 d . . C49 C 0.5958(6) 0.4582(6) 0.1552(5) 0.025(2) Uani 1 1 d . . H49 H 0.6539 0.4911 0.1666 0.030 Uiso 1 1 calc R U C50 C 0.5004(8) 0.2118(7) 0.1874(6) 0.042(3) Uani 1 1 d . . H50 H 0.4437 0.1757 0.1781 0.050 Uiso 1 1 calc R U C51 C 0.5758(8) 0.1699(7) 0.2250(6) 0.039(3) Uani 1 1 d . . H51 H 0.5707 0.1048 0.2449 0.047 Uiso 1 1 calc R U C52 C 0.6651(9) 0.2198(8) 0.2367(7) 0.044(3) Uani 1 1 d . . Cu3 Cu 0.15829(10) 0.02819(9) 0.22056(8) 0.0439(4) Uani 1 1 d . . Cl3 Cl 0.28948(19) 0.0772(2) 0.13403(17) 0.0539(8) Uani 1 1 d . . Cl4 Cl 0.1448(2) -0.1248(2) 0.1798(2) 0.0601(9) Uani 1 1 d . . Cl5 Cl 0.05122(19) 0.15551(18) 0.20651(16) 0.0411(6) Uani 1 1 d . . Cl6 Cl 0.1307(3) 0.0074(2) 0.36013(19) 0.0793(11) Uani 1 1 d . . O8 O 0.2366(7) 0.2900(6) 0.2522(7) 0.091(3) Uani 1 1 d D . C54 C 0.2760(10) 0.2459(11) 0.3260(8) 0.095(5) Uani 1 1 d D . H54A H 0.3142 0.1862 0.3103 0.143 Uiso 1 1 calc R U H54B H 0.2203 0.2308 0.3682 0.143 Uiso 1 1 calc R U H54C H 0.3203 0.2904 0.3500 0.143 Uiso 1 1 calc R U O7 O 0.7467(7) 0.1647(6) 0.0021(6) 0.076(3) Uani 1 1 d D . C53 C 0.7792(11) 0.2610(9) 0.0096(9) 0.106(6) Uani 1 1 d D . H53A H 0.7730 0.2970 -0.0440 0.159 Uiso 1 1 calc R U H53B H 0.8496 0.2586 0.0228 0.159 Uiso 1 1 calc R U H53C H 0.7372 0.2933 0.0552 0.159 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 0.0268(7) 0.0176(6) 0.0277(6) 0.0003(5) -0.0038(5) -0.0045(5) Cl1 0.0424(15) 0.0213(12) 0.0328(13) 0.0004(10) -0.0133(11) -0.0020(11) S1 0.0297(14) 0.0362(15) 0.0331(14) -0.0090(12) 0.0032(11) -0.0088(12) O1 0.021(4) 0.026(4) 0.041(4) -0.001(3) -0.012(3) -0.005(3) O2 0.034(3) 0.025(3) 0.067(4) 0.011(3) -0.010(3) -0.005(3) O3 0.059(5) 0.028(4) 0.122(6) 0.012(4) -0.027(4) -0.003(4) N1 0.018(4) 0.031(5) 0.027(4) 0.006(4) -0.006(3) -0.007(4) N2 0.020(4) 0.024(4) 0.044(5) 0.002(4) 0.001(4) 0.000(3) N3 0.020(4) 0.016(4) 0.035(5) -0.005(3) 0.001(3) -0.003(3) C1 0.025(5) 0.026(5) 0.026(5) -0.008(4) 0.004(4) -0.009(4) C2 0.031(6) 0.048(7) 0.028(6) -0.009(5) -0.004(5) -0.010(5) C3 0.055(8) 0.070(9) 0.039(7) 0.010(7) -0.025(6) -0.026(7) C4 0.037(7) 0.042(7) 0.048(7) 0.020(6) -0.016(5) -0.021(5) C5 0.021(5) 0.041(6) 0.031(6) 0.010(5) -0.007(4) -0.012(5) C6 0.021(5) 0.041(6) 0.051(7) 0.009(5) -0.001(5) 0.014(5) C7 0.021(5) 0.032(6) 0.056(7) -0.013(5) 0.000(5) 0.008(5) C8 0.032(6) 0.049(7) 0.030(6) -0.018(5) 0.004(4) -0.015(5) C9 0.024(5) 0.030(6) 0.036(6) -0.001(5) -0.007(4) -0.002(4) C10 0.037(6) 0.035(6) 0.040(6) -0.014(5) -0.003(5) 0.008(5) C11 0.032(6) 0.024(6) 0.060(7) 0.012(5) -0.010(5) -0.008(5) C12 0.024(5) 0.030(6) 0.042(6) 0.000(5) 0.003(4) -0.012(5) C13 0.040(6) 0.020(5) 0.041(6) -0.004(5) 0.000(5) -0.009(5) C14 0.036(6) 0.025(6) 0.049(7) -0.008(5) -0.004(5) -0.011(5) C15 0.022(6) 0.045(7) 0.047(6) 0.001(5) -0.010(5) -0.010(5) C16 0.020(5) 0.026(5) 0.032(6) -0.004(4) 0.001(4) -0.004(4) C17 0.019(5) 0.027(5) 0.029(5) -0.001(4) -0.006(4) -0.006(4) C18 0.020(5) 0.031(6) 0.029(5) -0.007(5) 0.000(4) 0.002(4) C19 0.028(6) 0.044(7) 0.030(6) -0.006(5) 0.003(4) -0.007(5) C20 0.016(5) 0.060(8) 0.035(6) 0.001(5) -0.016(4) -0.007(5) C21 0.018(5) 0.051(7) 0.029(5) 0.010(5) -0.001(4) 0.004(5) C22 0.027(5) 0.034(6) 0.025(5) 0.001(5) 0.001(4) -0.008(5) C23 0.018(5) 0.029(6) 0.029(5) 0.003(4) -0.001(4) -0.002(4) C24 0.028(6) 0.055(8) 0.047(7) 0.013(6) -0.003(5) 0.007(5) C25 0.042(5) 0.031(5) 0.077(5) 0.017(4) -0.008(4) -0.001(4) C26 0.041(4) 0.029(4) 0.077(4) 0.014(4) -0.011(4) -0.004(3) Cu2 0.0270(7) 0.0237(6) 0.0229(6) 0.0009(5) -0.0074(5) -0.0036(5) Cl2 0.0355(14) 0.0290(14) 0.0410(15) 0.0071(11) -0.0110(11) -0.0023(11) S2 0.0303(14) 0.0437(16) 0.0273(14) -0.0021(12) -0.0034(11) -0.0033(12) O4 0.030(4) 0.025(4) 0.039(4) -0.003(3) -0.012(3) -0.011(3) O5 0.033(4) 0.020(4) 0.053(4) 0.001(3) -0.003(3) -0.010(3) O6 0.041(5) 0.035(4) 0.081(6) 0.006(4) -0.003(4) -0.002(4) N4 0.023(4) 0.030(5) 0.024(4) 0.004(4) -0.006(3) 0.000(4) N5 0.030(5) 0.024(4) 0.025(4) 0.009(3) -0.008(3) -0.011(4) N6 0.024(4) 0.025(5) 0.025(4) 0.002(4) -0.009(3) -0.001(4) C27 0.036(5) 0.049(5) 0.026(4) 0.001(4) -0.008(4) 0.010(4) C28 0.045(4) 0.055(4) 0.033(4) -0.002(4) -0.012(3) 0.016(4) C29 0.051(4) 0.053(4) 0.036(4) -0.013(4) -0.014(3) 0.016(4) C30 0.044(4) 0.046(4) 0.037(4) -0.012(3) -0.017(3) 0.011(4) C31 0.033(4) 0.040(5) 0.032(4) -0.010(4) -0.015(4) 0.005(4) C32 0.025(5) 0.028(5) 0.039(6) -0.011(5) -0.018(4) -0.007(4) C33 0.046(7) 0.042(6) 0.023(5) 0.009(5) -0.004(5) -0.019(5) C34 0.039(6) 0.059(7) 0.021(5) 0.003(5) 0.002(5) -0.021(6) C35 0.053(7) 0.037(6) 0.030(6) -0.007(5) 0.002(5) -0.011(5) C36 0.056(8) 0.059(8) 0.052(7) -0.023(6) 0.000(6) -0.008(6) C37 0.038(6) 0.025(5) 0.029(6) 0.005(4) -0.008(4) 0.004(5) C38 0.032(6) 0.032(6) 0.012(5) -0.003(4) -0.006(4) -0.001(5) C39 0.037(6) 0.034(6) 0.033(6) 0.010(5) -0.006(5) 0.006(5) C40 0.034(6) 0.048(7) 0.038(6) 0.012(5) -0.009(5) 0.000(5) C41 0.031(6) 0.037(6) 0.030(6) 0.003(5) -0.009(4) -0.009(5) C42 0.031(6) 0.031(6) 0.020(5) 0.002(4) 0.000(4) -0.007(5) C43 0.023(5) 0.035(6) 0.034(6) 0.004(5) 0.000(4) -0.005(5) C44 0.029(6) 0.031(6) 0.026(5) -0.011(4) 0.000(4) -0.008(5) C45 0.027(6) 0.035(6) 0.034(6) -0.007(5) -0.011(4) -0.005(5) C46 0.027(6) 0.038(6) 0.038(6) -0.015(5) -0.003(5) -0.020(5) C47 0.025(6) 0.038(6) 0.030(5) -0.014(5) 0.000(4) -0.013(5) C48 0.025(6) 0.031(6) 0.028(5) -0.012(4) 0.001(4) 0.001(5) C49 0.023(5) 0.021(5) 0.031(5) -0.010(4) -0.001(4) -0.009(4) C50 0.045(7) 0.028(6) 0.051(7) -0.010(5) 0.018(6) -0.018(5) C51 0.038(7) 0.032(6) 0.047(7) -0.008(5) 0.009(5) -0.001(5) C52 0.044(7) 0.045(7) 0.042(7) 0.000(6) 0.005(6) -0.002(6) Cu3 0.0467(8) 0.0368(8) 0.0500(8) -0.0027(6) -0.0140(6) -0.0021(6) Cl3 0.0347(16) 0.080(2) 0.0490(17) -0.0078(16) -0.0143(13) -0.0032(15) Cl4 0.0493(18) 0.0356(17) 0.099(2) -0.0189(16) -0.0201(17) -0.0002(14) Cl5 0.0463(16) 0.0364(15) 0.0408(15) -0.0007(12) -0.0073(12) 0.0042(12) Cl6 0.117(3) 0.077(2) 0.0406(18) 0.0118(17) -0.0098(18) 0.020(2) O8 0.089(7) 0.065(7) 0.116(9) -0.012(6) 0.032(6) -0.032(6) C54 0.087(12) 0.102(13) 0.094(12) -0.016(10) 0.008(9) 0.010(10) O7 0.079(7) 0.085(7) 0.066(7) 0.004(5) -0.007(5) -0.011(5) C53 0.104(13) 0.096(13) 0.113(13) -0.047(10) 0.041(10) -0.025(10) 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' 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' 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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle N1 Cu1 N2 81.1(3) N1 Cu1 Cl1 94.7(2) N2 Cu1 Cl1 173.7(2) N1 Cu1 N3 112.4(3) N2 Cu1 N3 79.7(3) Cl1 Cu1 N3 106.3(2) N1 Cu1 S1 137.5(2) N2 Cu1 S1 88.0(2) Cl1 Cu1 S1 92.07(11) N3 Cu1 S1 105.7(2) C8 S1 C9 102.4(4) C8 S1 Cu1 95.9(3) C9 S1 Cu1 106.9(3) C18 O1 C17 116.3(6) C22 O2 C26 121.9(8) C1 N1 C5 118.3(8) C1 N1 Cu1 128.1(6) C5 N1 Cu1 113.6(6) C6 N2 C11 108.9(7) C6 N2 C7 112.1(7) C11 N2 C7 110.9(7) C6 N2 Cu1 106.6(6) C11 N2 Cu1 106.9(5) C7 N2 Cu1 111.2(6) C16 N3 C12 116.7(7) C16 N3 Cu1 133.0(6) C12 N3 Cu1 109.8(6) N1 C1 C2 124.3(9) N1 C1 H1 117.9 C2 C1 H1 117.9 C1 C2 C3 116.4(10) C1 C2 H2 121.8 C3 C2 H2 121.8 C4 C3 C2 120.8(10) C4 C3 H3 119.6 C2 C3 H3 119.6 C3 C4 C5 119.3(10) C3 C4 H4 120.4 C5 C4 H4 120.4 N1 C5 C4 120.9(10) N1 C5 C6 115.2(8) C4 C5 C6 124.0(9) N2 C6 C5 109.4(7) N2 C6 H6A 109.8 C5 C6 H6A 109.8 N2 C6 H6B 109.8 C5 C6 H6B 109.8 H6A C6 H6B 108.2 N2 C7 C8 113.4(8) N2 C7 H7A 108.9 C8 C7 H7A 108.9 N2 C7 H7B 108.9 C8 C7 H7B 108.9 H7A C7 H7B 107.7 C7 C8 S1 111.4(7) C7 C8 H8A 109.3 S1 C8 H8A 109.3 C7 C8 H8B 109.3 S1 C8 H8B 109.3 H8A C8 H8B 108.0 C10 C9 S1 113.4(6) C10 C9 H9A 108.9 S1 C9 H9A 108.9 C10 C9 H9B 108.9 S1 C9 H9B 108.9 H9A C9 H9B 107.7 C9 C10 H10A 109.5 C9 C10 H10B 109.5 H10A C10 H10B 109.5 C9 C10 H10C 109.5 H10A C10 H10C 109.5 H10B C10 H10C 109.5 N2 C11 C12 111.4(7) N2 C11 H11A 109.3 C12 C11 H11A 109.3 N2 C11 H11B 109.3 C12 C11 H11B 109.3 H11A C11 H11B 108.0 N3 C12 C13 123.8(9) N3 C12 C11 114.6(8) C13 C12 C11 121.4(9) C14 C13 C12 118.9(9) C14 C13 H13 120.6 C12 C13 H13 120.6 C13 C14 C15 118.1(9) C13 C14 H14 121.0 C15 C14 H14 121.0 C16 C15 C14 120.0(9) C16 C15 H15 120.0 C14 C15 H15 120.0 N3 C16 C15 122.5(9) N3 C16 C17 114.7(7) C15 C16 C17 122.7(8) O1 C17 C16 108.4(7) O1 C17 H17A 110.0 C16 C17 H17A 110.0 O1 C17 H17B 110.0 C16 C17 H17B 110.0 H17A C17 H17B 108.4 O1 C18 C23 125.1(8) O1 C18 C19 114.5(8) C23 C18 C19 120.5(9) C20 C19 C18 120.1(9) C20 C19 H19 120.0 C18 C19 H19 120.0 C19 C20 C21 120.9(8) C19 C20 H20 119.6 C21 C20 H20 119.6 C22 C21 C20 118.1(9) C22 C21 C24 116.7(9) C20 C21 C24 125.1(9) O2 C22 C21 121.6(9) O2 C22 C23 115.9(8) C21 C22 C23 122.5(9) C18 C23 C22 117.9(8) C18 C23 H23 121.0 C22 C23 H23 121.0 C25 C24 C21 121.0(10) C25 C24 H24 119.5 C21 C24 H24 119.5 C24 C25 C26 121.6(10) C24 C25 H25 119.2 C26 C25 H25 119.2 O3 C26 O2 117.1(10) O3 C26 C25 125.9(10) O2 C26 C25 117.0(9) N4 Cu2 N5 80.8(3) N4 Cu2 N6 115.9(3) N5 Cu2 N6 80.7(3) N4 Cu2 Cl2 95.8(2) N5 Cu2 Cl2 174.5(2) N6 Cu2 Cl2 104.6(2) N4 Cu2 S2 128.6(2) N5 Cu2 S2 85.9(2) N6 Cu2 S2 110.4(2) Cl2 Cu2 S2 92.94(13) C35 S2 C34 102.5(4) C35 S2 Cu2 103.6(4) C34 S2 Cu2 96.5(3) C44 O4 C43 116.2(7) C48 O5 C52 123.0(8) C31 N4 C27 118.7(8) C31 N4 Cu2 114.6(6) C27 N4 Cu2 126.6(7) C32 N5 C33 112.8(7) C32 N5 C37 107.8(7) C33 N5 C37 108.9(7) C32 N5 Cu2 107.9(5) C33 N5 Cu2 113.0(6) C37 N5 Cu2 106.1(5) C38 N6 C42 117.8(8) C38 N6 Cu2 108.5(5) C42 N6 Cu2 133.6(6) N4 C27 C28 120.9(10) N4 C27 H27 119.6 C28 C27 H27 119.6 C29 C28 C27 118.8(10) C29 C28 H28 120.6 C27 C28 H28 120.6 C28 C29 C30 120.3(10) C28 C29 H29 119.8 C30 C29 H29 119.8 C31 C30 C29 118.0(11) C31 C30 H30 121.0 C29 C30 H30 121.0 N4 C31 C30 123.3(10) N4 C31 C32 114.8(8) C30 C31 C32 121.8(9) N5 C32 C31 109.0(7) N5 C32 H32A 109.9 C31 C32 H32A 109.9 N5 C32 H32B 109.9 C31 C32 H32B 109.9 H32A C32 H32B 108.3 N5 C33 C34 111.6(7) N5 C33 H33A 109.3 C34 C33 H33A 109.3 N5 C33 H33B 109.3 C34 C33 H33B 109.3 H33A C33 H33B 108.0 C33 C34 S2 110.3(6) C33 C34 H34A 109.6 S2 C34 H34A 109.6 C33 C34 H34B 109.6 S2 C34 H34B 109.6 H34A C34 H34B 108.1 C36 C35 S2 108.0(7) C36 C35 H35A 110.1 S2 C35 H35A 110.1 C36 C35 H35B 110.1 S2 C35 H35B 110.1 H35A C35 H35B 108.4 C35 C36 H36A 109.5 C35 C36 H36B 109.5 H36A C36 H36B 109.5 C35 C36 H36C 109.5 H36A C36 H36C 109.5 H36B C36 H36C 109.5 N5 C37 C38 111.8(8) N5 C37 H37A 109.3 C38 C37 H37A 109.3 N5 C37 H37B 109.3 C38 C37 H37B 109.3 H37A C37 H37B 107.9 N6 C38 C39 122.6(8) N6 C38 C37 117.1(8) C39 C38 C37 120.2(9) C38 C39 C40 119.5(9) C38 C39 H39 120.2 C40 C39 H39 120.2 C39 C40 C41 118.4(9) C39 C40 H40 120.8 C41 C40 H40 120.8 C40 C41 C42 118.7(9) C40 C41 H41 120.7 C42 C41 H41 120.7 N6 C42 C41 122.8(9) N6 C42 C43 115.1(8) C41 C42 C43 122.0(8) O4 C43 C42 109.1(7) O4 C43 H43A 109.9 C42 C43 H43A 109.9 O4 C43 H43B 109.9 C42 C43 H43B 109.9 H43A C43 H43B 108.3 O4 C44 C49 122.8(8) O4 C44 C45 116.3(8) C49 C44 C45 120.9(9) C46 C45 C44 119.6(9) C46 C45 H45 120.2 C44 C45 H45 120.2 C45 C46 C47 122.3(8) C45 C46 H46 118.9 C47 C46 H46 118.9 C46 C47 C48 115.9(9) C46 C47 C50 125.5(9) C48 C47 C50 118.6(9) C49 C48 O5 117.0(8) C49 C48 C47 123.6(9) O5 C48 C47 119.4(8) C48 C49 C44 117.7(8) C48 C49 H49 121.2 C44 C49 H49 121.2 C51 C50 C47 120.7(10) C51 C50 H50 119.6 C47 C50 H50 119.6 C50 C51 C52 121.9(10) C50 C51 H51 119.1 C52 C51 H51 119.1 O6 C52 O5 116.9(10) O6 C52 C51 126.8(11) O5 C52 C51 116.3(10) Cl6 Cu3 Cl5 97.39(13) Cl6 Cu3 Cl3 133.99(14) Cl5 Cu3 Cl3 99.66(16) Cl6 Cu3 Cl4 99.87(15) Cl5 Cu3 Cl4 128.70(15) Cl3 Cu3 Cl4 101.95(15) C54 O8 H8 113(2) O8 C54 H54A 109.5 O8 C54 H54B 109.5 H54A C54 H54B 109.5 O8 C54 H54C 109.5 H54A C54 H54C 109.5 H54B C54 H54C 109.5 C53 O7 H7 113(2) O7 C53 H53A 109.5 O7 C53 H53B 109.5 H53A C53 H53B 109.5 O7 C53 H53C 109.5 H53A C53 H53C 109.5 H53B C53 H53C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Cu1 N1 2.016(8) Cu1 N2 2.038(8) Cu1 Cl1 2.239(5) Cu1 N3 2.240(8) Cu1 S1 2.340(5) S1 C8 1.781(10) S1 C9 1.795(9) O1 C18 1.353(10) O1 C17 1.414(9) O2 C22 1.363(10) O2 C26 1.376(11) O3 C26 1.192(12) N1 C1 1.322(11) N1 C5 1.347(11) N2 C6 1.469(11) N2 C11 1.482(11) N2 C7 1.488(11) N3 C16 1.325(11) N3 C12 1.339(11) C1 C2 1.372(12) C1 H1 0.9500 C2 C3 1.372(14) C2 H2 0.9500 C3 C4 1.360(15) C3 H3 0.9500 C4 C5 1.374(13) C4 H4 0.9500 C5 C6 1.486(13) C6 H6A 0.9900 C6 H6B 0.9900 C7 C8 1.490(12) C7 H7A 0.9900 C7 H7B 0.9900 C8 H8A 0.9900 C8 H8B 0.9900 C9 C10 1.486(12) C9 H9A 0.9900 C9 H9B 0.9900 C10 H10A 0.9800 C10 H10B 0.9800 C10 H10C 0.9800 C11 C12 1.496(12) C11 H11A 0.9900 C11 H11B 0.9900 C12 C13 1.370(12) C13 C14 1.355(13) C13 H13 0.9500 C14 C15 1.374(13) C14 H14 0.9500 C15 C16 1.372(12) C15 H15 0.9500 C16 C17 1.505(12) C17 H17A 0.9900 C17 H17B 0.9900 C18 C23 1.365(12) C18 C19 1.398(12) C19 C20 1.353(13) C19 H19 0.9500 C20 C21 1.378(13) C20 H20 0.9500 C21 C22 1.376(12) C21 C24 1.440(13) C22 C23 1.381(12) C23 H23 0.9500 C24 C25 1.326(14) C24 H24 0.9500 C25 C26 1.420(14) C25 H25 0.9500 Cu2 N4 2.016(8) Cu2 N5 2.018(8) Cu2 N6 2.205(8) Cu2 Cl2 2.220(5) Cu2 S2 2.406(4) S2 C35 1.805(10) S2 C34 1.822(10) O4 C44 1.353(10) O4 C43 1.419(10) O5 C48 1.365(10) O5 C52 1.383(12) O6 C52 1.196(12) N4 C31 1.325(11) N4 C27 1.340(11) N5 C32 1.464(10) N5 C33 1.478(11) N5 C37 1.485(11) N6 C38 1.332(11) N6 C42 1.335(10) C27 C28 1.377(13) C27 H27 0.9500 C28 C29 1.358(14) C28 H28 0.9500 C29 C30 1.364(13) C29 H29 0.9500 C30 C31 1.351(12) C30 H30 0.9500 C31 C32 1.499(13) C32 H32A 0.9900 C32 H32B 0.9900 C33 C34 1.516(13) C33 H33A 0.9900 C33 H33B 0.9900 C34 H34A 0.9900 C34 H34B 0.9900 C35 C36 1.517(13) C35 H35A 0.9900 C35 H35B 0.9900 C36 H36A 0.9800 C36 H36B 0.9800 C36 H36C 0.9800 C37 C38 1.497(12) C37 H37A 0.9900 C37 H37B 0.9900 C38 C39 1.371(12) C39 C40 1.372(13) C39 H39 0.9500 C40 C41 1.380(13) C40 H40 0.9500 C41 C42 1.380(12) C41 H41 0.9500 C42 C43 1.494(12) C43 H43A 0.9900 C43 H43B 0.9900 C44 C49 1.382(12) C44 C45 1.385(12) C45 C46 1.352(12) C45 H45 0.9500 C46 C47 1.393(13) C46 H46 0.9500 C47 C48 1.396(12) C47 C50 1.423(13) C48 C49 1.365(12) C49 H49 0.9500 C50 C51 1.320(13) C50 H50 0.9500 C51 C52 1.433(14) C51 H51 0.9500 Cu3 Cl6 2.222(6) Cu3 Cl5 2.241(4) Cu3 Cl3 2.244(4) Cu3 Cl4 2.253(5) O8 C54 1.433(10) O8 H8 0.90(3) C54 H54A 0.9800 C54 H54B 0.9800 C54 H54C 0.9800 O7 C53 1.433(10) O7 H7 0.90(3) C53 H53A 0.9800 C53 H53B 0.9800 C53 H53C 0.9800