#------------------------------------------------------------------------------ #$Date: 2023-11-16 01:38:50 +0200 (Thu, 16 Nov 2023) $ #$Revision: 287628 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/77/7247740.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_7247740 loop_ _publ_author_name 'Srivastava, Devyani' 'Kushwaha, Aparna' 'Kociok-K\"ohn, Gabriele' 'Gosavi, Suresh' 'Chauhan, Ratna' 'Kumar, Abhinav' 'Muddassir, Mohd.' _publ_section_title ; Supramolecular Frameworks and Electrocatalytic Properties of Two New Structurally Diverse Tertiary Phosphane Appended Nickel(II) and Copper(I) Thiosquarates ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D3CE00817G _journal_year 2023 _chemical_formula_moiety 'C42 H35 Cu O3 P2 S' _chemical_formula_sum 'C42 H35 Cu O3 P2 S' _chemical_formula_weight 745.24 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2023-05-09 deposited with the CCDC. 2023-11-15 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 112.265(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 22.7584(8) _cell_length_b 9.4180(2) _cell_length_c 18.1546(6) _cell_measurement_reflns_used 10789 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 28.8360 _cell_measurement_theta_min 3.4240 _cell_volume 3601.1(2) _computing_cell_refinement 'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)' _computing_data_collection 'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)' _computing_data_reduction 'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)' _computing_molecular_graphics 'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565' _computing_publication_material ; 'WinGX publication routines, Farrugia, L. J., J. Appl. Crystallogr., 1999, 32, 837-838 ; _computing_structure_refinement ; SHELXL-2018/3 (Sheldrick, 2018) Sheldrick GM (2008) Acta Crystallogr A64:112--122 and C. B. H\"ubschle, G. M. Sheldrick and B. Dittrich ShelXle: a Qt graphical user interface for SHELXL J. Appl. Cryst., 44, (2011) 1281-1284. ; _computing_structure_solution ; SHELXT Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122. ; _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 149.9(6) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.0734 _diffrn_detector_type EosS2 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.878 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'New Xcalibur, EosS2' _diffrn_measurement_method '\w scans' _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 0.0388 _diffrn_reflns_av_unetI/netI 0.0452 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.878 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 32959 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.878 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.459 _diffrn_reflns_theta_min 2.931 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.792 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.82246 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.375 _exptl_crystal_description plate _exptl_crystal_F_000 1544 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM, MeOH' _exptl_crystal_size_max 0.700 _exptl_crystal_size_mid 0.700 _exptl_crystal_size_min 0.250 _refine_diff_density_max 0.465 _refine_diff_density_min -0.359 _refine_diff_density_rms 0.067 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 443 _refine_ls_number_reflns 8760 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.037 _refine_ls_R_factor_all 0.0599 _refine_ls_R_factor_gt 0.0395 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+3.1326P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0720 _refine_ls_wR_factor_ref 0.0788 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6888 _reflns_number_total 8760 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3ce00817g2.cif _cod_data_source_block e23gkk5 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 7247740 _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 0.607 _shelx_estimated_absorpt_t_max 0.826 _oxdiff_exptl_absorpt_empirical_full_min 0.844 _oxdiff_exptl_absorpt_empirical_full_max 1.196 _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _shelx_res_file ; TITL shelxt_a.res in P2(1)/c e23gkk5.res created by SHELXL-2018/3 at 14:19:38 on 13-Apr-2023 CELL 0.71073 22.7584 9.4180 18.1546 90.000 112.265 90.000 ZERR 4 0.0008 0.0002 0.0006 0.000 0.004 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H O P S CU UNIT 168 140 12 8 4 4 ACTA FMAP 2 PLAN 5 BOND $H CONF LIST 4 L.S. 10 TEMP -123.00 SIZE 0.7 0.7 0.25 WGHT 0.021100 3.132600 FVAR 3.46194 CU 6 0.733572 0.502396 0.506253 11.00000 0.01590 0.01726 = 0.01599 0.00200 0.00805 0.00187 P1 4 0.814952 0.350476 0.526772 11.00000 0.01360 0.01522 = 0.01384 0.00062 0.00635 0.00010 P2 4 0.708326 0.654938 0.402164 11.00000 0.01581 0.01311 = 0.01432 0.00014 0.00634 0.00005 S 5 0.715681 0.568288 0.621332 11.00000 0.01547 0.02466 = 0.01616 -0.00458 0.00718 -0.00555 O1 3 0.635408 0.376533 0.462155 11.00000 0.02313 0.02138 = 0.02094 -0.00472 0.01232 -0.00244 O2 3 0.506678 0.319935 0.503141 11.00000 0.01986 0.02371 = 0.02600 -0.00194 0.00767 -0.00783 O3 3 0.579835 0.503568 0.669575 11.00000 0.02086 0.03245 = 0.02168 -0.00706 0.01325 -0.00834 C1 1 0.823411 0.296560 0.434734 11.00000 0.01224 0.01757 = 0.01434 0.00256 0.00572 0.00302 C2 1 0.802852 0.163931 0.401027 11.00000 0.02594 0.01781 = 0.01945 0.00173 0.01113 0.00005 AFIX 43 H2 2 0.791995 0.092976 0.430866 11.00000 -1.20000 AFIX 0 C3 1 0.798118 0.134708 0.323873 11.00000 0.03795 0.02295 = 0.02213 -0.00608 0.01339 -0.00308 AFIX 43 H3 2 0.783257 0.044521 0.300937 11.00000 -1.20000 AFIX 0 C4 1 0.814866 0.235869 0.280501 11.00000 0.03402 0.03416 = 0.01776 -0.00024 0.01402 0.00490 AFIX 43 H4 2 0.811493 0.215725 0.227774 11.00000 -1.20000 AFIX 0 C5 1 0.836697 0.367379 0.314377 11.00000 0.02318 0.02803 = 0.02175 0.00806 0.01369 0.00369 AFIX 43 H5 2 0.849087 0.436645 0.285041 11.00000 -1.20000 AFIX 0 C6 1 0.840516 0.398126 0.390318 11.00000 0.01735 0.01699 = 0.02104 0.00117 0.00880 0.00189 AFIX 43 H6 2 0.854874 0.488975 0.412617 11.00000 -1.20000 AFIX 0 C7 1 0.891083 0.431181 0.587543 11.00000 0.01502 0.01644 = 0.01625 0.00230 0.00486 0.00056 C8 1 0.946136 0.416489 0.571972 11.00000 0.01826 0.03118 = 0.02422 -0.00594 0.00861 0.00040 AFIX 43 H8 2 0.946168 0.356734 0.529829 11.00000 -1.20000 AFIX 0 C9 1 1.001110 0.488935 0.617858 11.00000 0.01466 0.04428 = 0.03378 -0.00438 0.00971 -0.00326 AFIX 43 H9 2 1.038421 0.479111 0.606620 11.00000 -1.20000 AFIX 0 C10 1 1.001677 0.574992 0.679619 11.00000 0.01875 0.03635 = 0.03188 -0.00461 0.00204 -0.00566 AFIX 43 H10 2 1.039036 0.625855 0.710157 11.00000 -1.20000 AFIX 0 C11 1 0.947904 0.586994 0.696909 11.00000 0.02589 0.03752 = 0.02708 -0.01374 0.00581 0.00018 AFIX 43 H11 2 0.948661 0.643981 0.740437 11.00000 -1.20000 AFIX 0 C12 1 0.892690 0.516216 0.651019 11.00000 0.01861 0.03339 = 0.02308 -0.00494 0.00861 0.00097 AFIX 43 H12 2 0.855703 0.525830 0.662985 11.00000 -1.20000 AFIX 0 C13 1 0.813601 0.180957 0.574721 11.00000 0.02211 0.01657 = 0.01168 -0.00115 0.00906 -0.00107 C14 1 0.868284 0.100239 0.612378 11.00000 0.02073 0.02195 = 0.01912 0.00009 0.00705 -0.00010 AFIX 43 H14 2 0.908594 0.136510 0.617475 11.00000 -1.20000 AFIX 0 C15 1 0.863678 -0.033155 0.642379 11.00000 0.03423 0.02102 = 0.01914 0.00331 0.00640 0.00571 AFIX 43 H15 2 0.900897 -0.087918 0.668226 11.00000 -1.20000 AFIX 0 C16 1 0.804892 -0.086502 0.634676 11.00000 0.04630 0.01705 = 0.01666 0.00000 0.01211 -0.00566 AFIX 43 H16 2 0.801915 -0.178411 0.654545 11.00000 -1.20000 AFIX 0 C17 1 0.750739 -0.007033 0.598372 11.00000 0.03094 0.02929 = 0.02148 -0.00373 0.01225 -0.01145 AFIX 43 H17 2 0.710546 -0.043818 0.593418 11.00000 -1.20000 AFIX 0 C18 1 0.755140 0.127319 0.568987 11.00000 0.02114 0.02496 = 0.01735 -0.00035 0.00805 -0.00157 AFIX 43 H18 2 0.717889 0.182813 0.544817 11.00000 -1.20000 AFIX 0 C19 1 0.781057 0.728188 0.396404 11.00000 0.01605 0.01295 = 0.02021 0.00035 0.00873 0.00046 C20 1 0.829894 0.761876 0.467799 11.00000 0.02361 0.02802 = 0.02054 -0.00590 0.00955 -0.00323 AFIX 43 H20 2 0.822935 0.754601 0.516057 11.00000 -1.20000 AFIX 0 C21 1 0.888602 0.805911 0.470036 11.00000 0.02180 0.03944 = 0.02958 -0.01055 0.00593 -0.00780 AFIX 43 H21 2 0.921462 0.829025 0.519425 11.00000 -1.20000 AFIX 0 C22 1 0.899194 0.816097 0.400102 11.00000 0.02249 0.03322 = 0.04572 -0.00530 0.01882 -0.00831 AFIX 43 H22 2 0.939429 0.845632 0.401192 11.00000 -1.20000 AFIX 0 C23 1 0.850830 0.783008 0.328536 11.00000 0.02982 0.03558 = 0.02990 0.00195 0.01930 -0.00452 AFIX 43 H23 2 0.858078 0.790134 0.280463 11.00000 -1.20000 AFIX 0 C24 1 0.791834 0.739519 0.326064 11.00000 0.02171 0.02576 = 0.02044 0.00115 0.00902 -0.00241 AFIX 43 H24 2 0.758902 0.717546 0.276530 11.00000 -1.20000 AFIX 0 C25 1 0.666371 0.578924 0.303399 11.00000 0.01337 0.01655 = 0.01284 -0.00117 0.00483 -0.00264 C26 1 0.673368 0.434508 0.293010 11.00000 0.01726 0.01602 = 0.02088 0.00059 0.00567 -0.00133 AFIX 43 H26 2 0.698438 0.377927 0.337024 11.00000 -1.20000 AFIX 0 C27 1 0.643867 0.372598 0.218568 11.00000 0.02487 0.01809 = 0.02844 -0.00791 0.00888 -0.00287 AFIX 43 H27 2 0.649317 0.274172 0.211612 11.00000 -1.20000 AFIX 0 C28 1 0.606556 0.454156 0.154552 11.00000 0.02695 0.03232 = 0.01954 -0.01001 0.00635 -0.00440 AFIX 43 H28 2 0.586044 0.411502 0.103793 11.00000 -1.20000 AFIX 0 C29 1 0.599079 0.598149 0.164437 11.00000 0.02743 0.03053 = 0.01665 0.00156 0.00254 0.00148 AFIX 43 H29 2 0.573522 0.654153 0.120437 11.00000 -1.20000 AFIX 0 C30 1 0.628929 0.660375 0.238591 11.00000 0.02451 0.01755 = 0.01961 -0.00033 0.00662 0.00068 AFIX 43 H30 2 0.623802 0.759065 0.245195 11.00000 -1.20000 AFIX 0 C31 1 0.661381 0.810541 0.405182 11.00000 0.01530 0.01388 = 0.01350 -0.00142 0.00434 -0.00025 C32 1 0.668110 0.942662 0.374352 11.00000 0.01902 0.01773 = 0.01934 -0.00066 0.00793 -0.00305 AFIX 43 H32 2 0.697424 0.953788 0.348925 11.00000 -1.20000 AFIX 0 C33 1 0.632287 1.057659 0.380617 11.00000 0.02441 0.01253 = 0.02296 0.00218 0.00571 -0.00134 AFIX 43 H33 2 0.637976 1.147793 0.360773 11.00000 -1.20000 AFIX 0 C34 1 0.588234 1.041640 0.415698 11.00000 0.02186 0.01698 = 0.02364 -0.00425 0.00596 0.00317 AFIX 43 H34 2 0.563817 1.120713 0.420010 11.00000 -1.20000 AFIX 0 C35 1 0.579811 0.910218 0.444491 11.00000 0.01814 0.02344 = 0.02090 -0.00092 0.01018 0.00071 AFIX 43 H35 2 0.548682 0.898501 0.467085 11.00000 -1.20000 AFIX 0 C36 1 0.616786 0.795594 0.440383 11.00000 0.02005 0.01557 = 0.01740 0.00152 0.00798 -0.00169 AFIX 43 H36 2 0.611718 0.706369 0.461665 11.00000 -1.20000 AFIX 0 C37 1 0.644971 0.485201 0.588662 11.00000 0.01468 0.01478 = 0.01394 0.00184 0.00486 0.00057 C38 1 0.616288 0.404426 0.515054 11.00000 0.01749 0.01110 = 0.01875 0.00249 0.00729 0.00048 C39 1 0.557759 0.378954 0.534399 11.00000 0.01825 0.01261 = 0.01866 0.00212 0.00794 0.00030 C40 1 0.591553 0.461625 0.607871 11.00000 0.01700 0.01679 = 0.01632 0.00089 0.00749 -0.00027 C41 1 0.518720 0.460808 0.673577 11.00000 0.02238 0.03918 = 0.03009 -0.00467 0.01793 -0.01124 AFIX 23 H41A 2 0.524526 0.375056 0.707147 11.00000 -1.20000 H41B 2 0.487519 0.438765 0.619607 11.00000 -1.20000 AFIX 0 C42 1 0.495472 0.581571 0.708680 11.00000 0.02040 0.04729 = 0.02790 0.00070 0.01201 0.00268 AFIX 137 H42A 2 0.487983 0.664539 0.673724 11.00000 -1.50000 H42B 2 0.527432 0.604962 0.761169 11.00000 -1.50000 H42C 2 0.455761 0.554373 0.714159 11.00000 -1.50000 AFIX 0 HKLF 4 REM shelxt_a.res in P2(1)/c REM wR2 = 0.0788, GooF = S = 1.037, Restrained GooF = 1.037 for all data REM R1 = 0.0395 for 6888 Fo > 4sig(Fo) and 0.0599 for all 8760 data REM 443 parameters refined using 0 restraints END WGHT 0.0211 3.1326 REM Highest difference peak 0.465, deepest hole -0.359, 1-sigma level 0.067 Q1 1 0.8580 0.3832 0.5638 11.00000 0.05 0.46 Q2 1 0.6406 0.4433 0.5499 11.00000 0.05 0.43 Q3 1 0.7468 0.6915 0.3948 11.00000 0.05 0.39 Q4 1 0.6736 0.6010 0.3439 11.00000 0.05 0.37 Q5 1 0.8143 0.3269 0.4670 11.00000 0.05 0.36 ; _shelx_res_checksum 70547 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 Cu Cu 0.73357(2) 0.50240(3) 0.50625(2) 0.01579(7) Uani 1 1 d . . . . . P1 P 0.81495(2) 0.35048(5) 0.52677(3) 0.01388(11) Uani 1 1 d . . . . . P2 P 0.70833(2) 0.65494(5) 0.40216(3) 0.01422(11) Uani 1 1 d . . . . . S S 0.71568(2) 0.56829(6) 0.62133(3) 0.01841(11) Uani 1 1 d . . . . . O1 O 0.63541(7) 0.37653(15) 0.46215(8) 0.0206(3) Uani 1 1 d . . . . . O2 O 0.50668(7) 0.31993(15) 0.50314(9) 0.0235(3) Uani 1 1 d . . . . . O3 O 0.57984(7) 0.50357(16) 0.66958(9) 0.0235(3) Uani 1 1 d . . . . . C1 C 0.82341(9) 0.2966(2) 0.43473(11) 0.0145(4) Uani 1 1 d . . . . . C2 C 0.80285(10) 0.1639(2) 0.40103(12) 0.0203(4) Uani 1 1 d . . . . . H2 H 0.791995 0.092976 0.430866 0.024 Uiso 1 1 calc R U . . . C3 C 0.79812(11) 0.1347(2) 0.32387(13) 0.0271(5) Uani 1 1 d . . . . . H3 H 0.783257 0.044521 0.300937 0.033 Uiso 1 1 calc R U . . . C4 C 0.81487(11) 0.2359(2) 0.28050(13) 0.0274(5) Uani 1 1 d . . . . . H4 H 0.811493 0.215725 0.227774 0.033 Uiso 1 1 calc R U . . . C5 C 0.83670(10) 0.3674(2) 0.31438(13) 0.0228(5) Uani 1 1 d . . . . . H5 H 0.849087 0.436645 0.285041 0.027 Uiso 1 1 calc R U . . . C6 C 0.84052(9) 0.3981(2) 0.39032(12) 0.0180(4) Uani 1 1 d . . . . . H6 H 0.854874 0.488975 0.412617 0.022 Uiso 1 1 calc R U . . . C7 C 0.89108(9) 0.4312(2) 0.58754(12) 0.0162(4) Uani 1 1 d . . . . . C8 C 0.94614(10) 0.4165(2) 0.57197(13) 0.0244(5) Uani 1 1 d . . . . . H8 H 0.946168 0.356734 0.529829 0.029 Uiso 1 1 calc R U . . . C9 C 1.00111(10) 0.4889(3) 0.61786(14) 0.0308(5) Uani 1 1 d . . . . . H9 H 1.038421 0.479111 0.606620 0.037 Uiso 1 1 calc R U . . . C10 C 1.00168(11) 0.5750(3) 0.67962(14) 0.0312(6) Uani 1 1 d . . . . . H10 H 1.039036 0.625855 0.710157 0.037 Uiso 1 1 calc R U . . . C11 C 0.94790(11) 0.5870(3) 0.69691(14) 0.0314(6) Uani 1 1 d . . . . . H11 H 0.948661 0.643981 0.740437 0.038 Uiso 1 1 calc R U . . . C12 C 0.89269(10) 0.5162(2) 0.65102(13) 0.0248(5) Uani 1 1 d . . . . . H12 H 0.855703 0.525830 0.662985 0.030 Uiso 1 1 calc R U . . . C13 C 0.81360(9) 0.1810(2) 0.57472(11) 0.0160(4) Uani 1 1 d . . . . . C14 C 0.86828(10) 0.1002(2) 0.61238(12) 0.0207(4) Uani 1 1 d . . . . . H14 H 0.908594 0.136510 0.617475 0.025 Uiso 1 1 calc R U . . . C15 C 0.86368(11) -0.0332(2) 0.64238(13) 0.0259(5) Uani 1 1 d . . . . . H15 H 0.900897 -0.087918 0.668226 0.031 Uiso 1 1 calc R U . . . C16 C 0.80489(11) -0.0865(2) 0.63468(12) 0.0266(5) Uani 1 1 d . . . . . H16 H 0.801915 -0.178411 0.654545 0.032 Uiso 1 1 calc R U . . . C17 C 0.75074(11) -0.0070(2) 0.59837(13) 0.0266(5) Uani 1 1 d . . . . . H17 H 0.710546 -0.043818 0.593418 0.032 Uiso 1 1 calc R U . . . C18 C 0.75514(10) 0.1273(2) 0.56899(12) 0.0209(4) Uani 1 1 d . . . . . H18 H 0.717889 0.182813 0.544817 0.025 Uiso 1 1 calc R U . . . C19 C 0.78106(9) 0.7282(2) 0.39640(12) 0.0159(4) Uani 1 1 d . . . . . C20 C 0.82989(10) 0.7619(2) 0.46780(13) 0.0237(5) Uani 1 1 d . . . . . H20 H 0.822935 0.754601 0.516057 0.028 Uiso 1 1 calc R U . . . C21 C 0.88860(11) 0.8059(3) 0.47004(14) 0.0314(6) Uani 1 1 d . . . . . H21 H 0.921462 0.829025 0.519425 0.038 Uiso 1 1 calc R U . . . C22 C 0.89919(11) 0.8161(3) 0.40010(15) 0.0321(6) Uani 1 1 d . . . . . H22 H 0.939429 0.845632 0.401192 0.038 Uiso 1 1 calc R U . . . C23 C 0.85083(11) 0.7830(3) 0.32854(14) 0.0294(5) Uani 1 1 d . . . . . H23 H 0.858078 0.790134 0.280463 0.035 Uiso 1 1 calc R U . . . C24 C 0.79183(10) 0.7395(2) 0.32606(13) 0.0223(5) Uani 1 1 d . . . . . H24 H 0.758902 0.717546 0.276530 0.027 Uiso 1 1 calc R U . . . C25 C 0.66637(9) 0.5789(2) 0.30340(11) 0.0143(4) Uani 1 1 d . . . . . C26 C 0.67337(9) 0.4345(2) 0.29301(12) 0.0185(4) Uani 1 1 d . . . . . H26 H 0.698438 0.377927 0.337024 0.022 Uiso 1 1 calc R U . . . C27 C 0.64387(10) 0.3726(2) 0.21857(13) 0.0242(5) Uani 1 1 d . . . . . H27 H 0.649317 0.274172 0.211612 0.029 Uiso 1 1 calc R U . . . C28 C 0.60656(11) 0.4542(2) 0.15455(13) 0.0270(5) Uani 1 1 d . . . . . H28 H 0.586044 0.411502 0.103793 0.032 Uiso 1 1 calc R U . . . C29 C 0.59908(11) 0.5981(2) 0.16444(13) 0.0266(5) Uani 1 1 d . . . . . H29 H 0.573522 0.654153 0.120437 0.032 Uiso 1 1 calc R U . . . C30 C 0.62893(10) 0.6604(2) 0.23859(12) 0.0211(5) Uani 1 1 d . . . . . H30 H 0.623802 0.759065 0.245195 0.025 Uiso 1 1 calc R U . . . C31 C 0.66138(9) 0.8105(2) 0.40518(11) 0.0146(4) Uani 1 1 d . . . . . C32 C 0.66811(9) 0.9427(2) 0.37435(12) 0.0185(4) Uani 1 1 d . . . . . H32 H 0.697424 0.953788 0.348925 0.022 Uiso 1 1 calc R U . . . C33 C 0.63229(10) 1.0577(2) 0.38062(12) 0.0209(5) Uani 1 1 d . . . . . H33 H 0.637976 1.147793 0.360773 0.025 Uiso 1 1 calc R U . . . C34 C 0.58823(10) 1.0416(2) 0.41570(13) 0.0216(5) Uani 1 1 d . . . . . H34 H 0.563817 1.120713 0.420010 0.026 Uiso 1 1 calc R U . . . C35 C 0.57981(10) 0.9102(2) 0.44449(12) 0.0200(4) Uani 1 1 d . . . . . H35 H 0.548682 0.898501 0.467085 0.024 Uiso 1 1 calc R U . . . C36 C 0.61679(9) 0.7956(2) 0.44038(12) 0.0174(4) Uani 1 1 d . . . . . H36 H 0.611718 0.706369 0.461665 0.021 Uiso 1 1 calc R U . . . C37 C 0.64497(9) 0.4852(2) 0.58866(11) 0.0146(4) Uani 1 1 d . . . . . C38 C 0.61629(9) 0.4044(2) 0.51505(12) 0.0157(4) Uani 1 1 d . . . . . C39 C 0.55776(9) 0.3790(2) 0.53440(12) 0.0162(4) Uani 1 1 d . . . . . C40 C 0.59155(9) 0.4616(2) 0.60787(12) 0.0164(4) Uani 1 1 d . . . . . C41 C 0.51872(10) 0.4608(3) 0.67358(14) 0.0282(5) Uani 1 1 d . . . . . H41A H 0.524526 0.375056 0.707147 0.034 Uiso 1 1 calc R U . . . H41B H 0.487519 0.438765 0.619607 0.034 Uiso 1 1 calc R U . . . C42 C 0.49547(11) 0.5816(3) 0.70868(14) 0.0310(5) Uani 1 1 d . . . . . H42A H 0.487983 0.664539 0.673724 0.047 Uiso 1 1 calc R U . . . H42B H 0.527432 0.604962 0.761169 0.047 Uiso 1 1 calc R U . . . H42C H 0.455761 0.554373 0.714159 0.047 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 Cu 0.01590(12) 0.01726(12) 0.01599(12) 0.00200(10) 0.00805(10) 0.00187(10) P1 0.0136(2) 0.0152(2) 0.0138(2) 0.0006(2) 0.0064(2) 0.00010(19) P2 0.0158(2) 0.0131(2) 0.0143(2) 0.0001(2) 0.0063(2) 0.00005(19) S 0.0155(2) 0.0247(3) 0.0162(2) -0.0046(2) 0.0072(2) -0.0056(2) O1 0.0231(8) 0.0214(7) 0.0209(8) -0.0047(6) 0.0123(6) -0.0024(6) O2 0.0199(7) 0.0237(8) 0.0260(8) -0.0019(7) 0.0077(6) -0.0078(6) O3 0.0209(7) 0.0325(8) 0.0217(8) -0.0071(7) 0.0132(6) -0.0083(7) C1 0.0122(9) 0.0176(9) 0.0143(10) 0.0026(8) 0.0057(8) 0.0030(7) C2 0.0259(11) 0.0178(10) 0.0194(11) 0.0017(9) 0.0111(9) 0.0000(8) C3 0.0380(13) 0.0229(11) 0.0221(11) -0.0061(10) 0.0134(10) -0.0031(10) C4 0.0340(13) 0.0342(13) 0.0178(11) -0.0002(10) 0.0140(10) 0.0049(10) C5 0.0232(11) 0.0280(12) 0.0218(11) 0.0081(9) 0.0137(9) 0.0037(9) C6 0.0173(10) 0.0170(10) 0.0210(11) 0.0012(8) 0.0088(9) 0.0019(8) C7 0.0150(9) 0.0164(10) 0.0163(10) 0.0023(8) 0.0049(8) 0.0006(8) C8 0.0183(10) 0.0312(12) 0.0242(11) -0.0059(10) 0.0086(9) 0.0004(9) C9 0.0147(10) 0.0443(14) 0.0338(13) -0.0044(12) 0.0097(10) -0.0033(10) C10 0.0188(11) 0.0364(13) 0.0319(13) -0.0046(11) 0.0020(10) -0.0057(10) C11 0.0259(12) 0.0375(14) 0.0271(13) -0.0137(11) 0.0058(10) 0.0002(10) C12 0.0186(10) 0.0334(12) 0.0231(11) -0.0049(10) 0.0086(9) 0.0010(9) C13 0.0221(10) 0.0166(9) 0.0117(9) -0.0012(8) 0.0091(8) -0.0011(8) C14 0.0207(10) 0.0219(10) 0.0191(11) 0.0001(9) 0.0070(9) -0.0001(8) C15 0.0342(13) 0.0210(11) 0.0191(11) 0.0033(9) 0.0064(10) 0.0057(9) C16 0.0463(15) 0.0171(10) 0.0167(11) 0.0000(9) 0.0121(10) -0.0057(10) C17 0.0309(12) 0.0293(12) 0.0215(11) -0.0037(10) 0.0123(10) -0.0114(10) C18 0.0211(10) 0.0250(11) 0.0173(10) -0.0004(9) 0.0080(9) -0.0016(9) C19 0.0161(9) 0.0130(9) 0.0202(10) 0.0004(8) 0.0087(8) 0.0005(7) C20 0.0236(11) 0.0280(11) 0.0205(11) -0.0059(9) 0.0096(9) -0.0032(9) C21 0.0218(11) 0.0394(14) 0.0296(13) -0.0106(11) 0.0059(10) -0.0078(10) C22 0.0225(12) 0.0332(13) 0.0457(15) -0.0053(11) 0.0188(11) -0.0083(10) C23 0.0298(12) 0.0356(13) 0.0299(13) 0.0019(11) 0.0193(11) -0.0045(10) C24 0.0217(11) 0.0258(11) 0.0204(11) 0.0011(9) 0.0090(9) -0.0024(9) C25 0.0134(9) 0.0165(9) 0.0128(9) -0.0012(8) 0.0048(8) -0.0026(7) C26 0.0173(10) 0.0160(10) 0.0209(11) 0.0006(9) 0.0057(8) -0.0013(8) C27 0.0249(11) 0.0181(10) 0.0284(12) -0.0079(9) 0.0089(10) -0.0029(9) C28 0.0270(12) 0.0323(12) 0.0195(11) -0.0100(10) 0.0064(9) -0.0044(10) C29 0.0274(12) 0.0305(12) 0.0166(11) 0.0016(9) 0.0025(9) 0.0015(10) C30 0.0245(11) 0.0176(10) 0.0196(11) -0.0003(9) 0.0066(9) 0.0007(8) C31 0.0153(9) 0.0139(9) 0.0135(9) -0.0014(8) 0.0043(8) -0.0003(7) C32 0.0190(10) 0.0177(10) 0.0193(10) -0.0007(9) 0.0079(8) -0.0030(8) C33 0.0244(11) 0.0125(9) 0.0230(11) 0.0022(9) 0.0057(9) -0.0013(8) C34 0.0219(11) 0.0170(10) 0.0236(11) -0.0042(9) 0.0060(9) 0.0032(8) C35 0.0181(10) 0.0234(11) 0.0209(11) -0.0009(9) 0.0102(9) 0.0007(8) C36 0.0201(10) 0.0156(9) 0.0174(10) 0.0015(8) 0.0080(8) -0.0017(8) C37 0.0147(9) 0.0148(9) 0.0139(9) 0.0018(8) 0.0049(8) 0.0006(7) C38 0.0175(10) 0.0111(9) 0.0188(10) 0.0025(8) 0.0073(8) 0.0005(7) C39 0.0182(10) 0.0126(9) 0.0187(10) 0.0021(8) 0.0079(8) 0.0003(8) C40 0.0170(10) 0.0168(10) 0.0163(10) 0.0009(8) 0.0075(8) -0.0003(8) C41 0.0224(11) 0.0392(13) 0.0301(13) -0.0047(11) 0.0179(10) -0.0112(10) C42 0.0204(11) 0.0473(15) 0.0279(13) 0.0007(11) 0.0120(10) 0.0027(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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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' 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Cu P2 118.18(2) . . ? P1 Cu S 115.28(2) . . ? P2 Cu S 119.82(2) . . ? P1 Cu O1 110.26(4) . . ? P2 Cu O1 97.23(4) . . ? S Cu O1 88.51(4) . . ? C13 P1 C1 102.71(9) . . ? C13 P1 C7 105.02(9) . . ? C1 P1 C7 105.27(9) . . ? C13 P1 Cu 118.19(7) . . ? C1 P1 Cu 112.95(6) . . ? C7 P1 Cu 111.50(7) . . ? C31 P2 C25 104.45(9) . . ? C31 P2 C19 104.53(9) . . ? C25 P2 C19 103.82(9) . . ? C31 P2 Cu 116.72(7) . . ? C25 P2 Cu 116.26(6) . . ? C19 P2 Cu 109.69(6) . . ? C37 S Cu 91.63(7) . . ? C38 O1 Cu 101.33(12) . . ? C40 O3 C41 117.50(16) . . ? C2 C1 C6 118.76(19) . . ? C2 C1 P1 121.19(15) . . ? C6 C1 P1 119.13(15) . . ? C3 C2 C1 120.3(2) . . ? C3 C2 H2 119.8 . . ? C1 C2 H2 119.8 . . ? C4 C3 C2 120.4(2) . . ? C4 C3 H3 119.8 . . ? C2 C3 H3 119.8 . . ? C3 C4 C5 119.6(2) . . ? C3 C4 H4 120.2 . . ? C5 C4 H4 120.2 . . ? C6 C5 C4 120.4(2) . . ? C6 C5 H5 119.8 . . ? C4 C5 H5 119.8 . . ? C5 C6 C1 120.47(19) . . ? C5 C6 H6 119.8 . . ? C1 C6 H6 119.8 . . ? C8 C7 C12 118.81(19) . . ? C8 C7 P1 123.77(16) . . ? C12 C7 P1 117.38(15) . . ? C9 C8 C7 120.3(2) . . ? C9 C8 H8 119.9 . . ? C7 C8 H8 119.9 . . ? C10 C9 C8 120.3(2) . . ? C10 C9 H9 119.9 . . ? C8 C9 H9 119.9 . . ? C11 C10 C9 119.8(2) . . ? C11 C10 H10 120.1 . . ? C9 C10 H10 120.1 . . ? C10 C11 C12 120.3(2) . . ? C10 C11 H11 119.9 . . ? C12 C11 H11 119.9 . . ? C11 C12 C7 120.5(2) . . ? C11 C12 H12 119.8 . . ? C7 C12 H12 119.8 . . ? C18 C13 C14 119.29(19) . . ? C18 C13 P1 118.11(15) . . ? C14 C13 P1 122.49(16) . . ? C15 C14 C13 119.9(2) . . ? C15 C14 H14 120.0 . . ? C13 C14 H14 120.0 . . ? C16 C15 C14 120.1(2) . . ? C16 C15 H15 119.9 . . ? C14 C15 H15 119.9 . . ? C17 C16 C15 120.4(2) . . ? C17 C16 H16 119.8 . . ? C15 C16 H16 119.8 . . ? C16 C17 C18 119.7(2) . . ? C16 C17 H17 120.1 . . ? C18 C17 H17 120.1 . . ? C13 C18 C17 120.5(2) . . ? C13 C18 H18 119.7 . . ? C17 C18 H18 119.7 . . ? C20 C19 C24 118.82(19) . . ? C20 C19 P2 117.00(16) . . ? C24 C19 P2 123.91(15) . . ? C21 C20 C19 121.2(2) . . ? C21 C20 H20 119.4 . . ? C19 C20 H20 119.4 . . ? C22 C21 C20 119.7(2) . . ? C22 C21 H21 120.1 . . ? C20 C21 H21 120.1 . . ? C21 C22 C23 119.6(2) . . ? C21 C22 H22 120.2 . . ? C23 C22 H22 120.2 . . ? C22 C23 C24 120.8(2) . . ? C22 C23 H23 119.6 . . ? C24 C23 H23 119.6 . . ? C23 C24 C19 119.8(2) . . ? C23 C24 H24 120.1 . . ? C19 C24 H24 120.1 . . ? C26 C25 C30 119.28(18) . . ? C26 C25 P2 118.16(15) . . ? C30 C25 P2 122.55(15) . . ? C27 C26 C25 120.30(19) . . ? C27 C26 H26 119.8 . . ? C25 C26 H26 119.8 . . ? C28 C27 C26 120.1(2) . . ? C28 C27 H27 120.0 . . ? C26 C27 H27 120.0 . . ? C27 C28 C29 120.0(2) . . ? C27 C28 H28 120.0 . . ? C29 C28 H28 120.0 . . ? C28 C29 C30 120.0(2) . . ? C28 C29 H29 120.0 . . ? C30 C29 H29 120.0 . . ? C29 C30 C25 120.34(19) . . ? C29 C30 H30 119.8 . . ? C25 C30 H30 119.8 . . ? C36 C31 C32 118.84(18) . . ? C36 C31 P2 117.88(14) . . ? C32 C31 P2 123.28(15) . . ? C33 C32 C31 120.4(2) . . ? C33 C32 H32 119.8 . . ? C31 C32 H32 119.8 . . ? C34 C33 C32 120.23(19) . . ? C34 C33 H33 119.9 . . ? C32 C33 H33 119.9 . . ? C33 C34 C35 119.93(19) . . ? C33 C34 H34 120.0 . . ? C35 C34 H34 120.0 . . ? C34 C35 C36 120.09(19) . . ? C34 C35 H35 120.0 . . ? C36 C35 H35 120.0 . . ? C35 C36 C31 120.45(18) . . ? C35 C36 H36 119.8 . . ? C31 C36 H36 119.8 . . ? C40 C37 C38 90.92(16) . . ? C40 C37 S 142.07(16) . . ? C38 C37 S 126.98(15) . . ? O1 C38 C37 131.44(18) . . ? O1 C38 C39 138.67(18) . . ? C37 C38 C39 89.87(16) . . ? O2 C39 C40 137.5(2) . . ? O2 C39 C38 136.89(19) . . ? C40 C39 C38 85.62(15) . . ? O3 C40 C37 129.96(18) . . ? O3 C40 C39 136.45(18) . . ? C37 C40 C39 93.58(16) . . ? O3 C41 C42 107.80(18) . . ? O3 C41 H41A 110.1 . . ? C42 C41 H41A 110.1 . . ? O3 C41 H41B 110.1 . . ? C42 C41 H41B 110.1 . . ? H41A C41 H41B 108.5 . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 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 Cu P1 2.2568(5) . ? Cu P2 2.2677(6) . ? Cu S 2.3580(6) . ? Cu O1 2.3836(14) . ? P1 C13 1.824(2) . ? P1 C1 1.825(2) . ? P1 C7 1.830(2) . ? P2 C31 1.827(2) . ? P2 C25 1.8281(19) . ? P2 C19 1.832(2) . ? S C37 1.6824(19) . ? O1 C38 1.224(2) . ? O2 C39 1.218(2) . ? O3 C40 1.307(2) . ? O3 C41 1.476(2) . ? C1 C2 1.392(3) . ? C1 C6 1.398(3) . ? C2 C3 1.391(3) . ? C2 H2 0.9500 . ? C3 C4 1.379(3) . ? C3 H3 0.9500 . ? C4 C5 1.388(3) . ? C4 H4 0.9500 . ? C5 C6 1.379(3) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.392(3) . ? C7 C12 1.392(3) . ? C8 C9 1.391(3) . ? C8 H8 0.9500 . ? C9 C10 1.380(3) . ? C9 H9 0.9500 . ? C10 C11 1.378(3) . ? C10 H10 0.9500 . ? C11 C12 1.387(3) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C18 1.390(3) . ? C13 C14 1.396(3) . ? C14 C15 1.389(3) . ? C14 H14 0.9500 . ? C15 C16 1.386(3) . ? C15 H15 0.9500 . ? C16 C17 1.378(3) . ? C16 H16 0.9500 . ? C17 C18 1.391(3) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.387(3) . ? C19 C24 1.393(3) . ? C20 C21 1.385(3) . ? C20 H20 0.9500 . ? C21 C22 1.382(3) . ? C21 H21 0.9500 . ? C22 C23 1.383(3) . ? C22 H22 0.9500 . ? C23 C24 1.388(3) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C26 1.391(3) . ? C25 C30 1.393(3) . ? C26 C27 1.389(3) . ? C26 H26 0.9500 . ? C27 C28 1.383(3) . ? C27 H27 0.9500 . ? C28 C29 1.387(3) . ? C28 H28 0.9500 . ? C29 C30 1.387(3) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C36 1.396(3) . ? C31 C32 1.396(3) . ? C32 C33 1.386(3) . ? C32 H32 0.9500 . ? C33 C34 1.385(3) . ? C33 H33 0.9500 . ? C34 C35 1.385(3) . ? C34 H34 0.9500 . ? C35 C36 1.388(3) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C40 1.404(3) . ? C37 C38 1.459(3) . ? C38 C39 1.520(3) . ? C39 C40 1.483(3) . ? C41 C42 1.495(3) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 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 C13 P1 C1 C2 25.49(18) . . . . ? C7 P1 C1 C2 135.18(16) . . . . ? Cu P1 C1 C2 -102.94(16) . . . . ? C13 P1 C1 C6 -165.66(15) . . . . ? C7 P1 C1 C6 -55.97(17) . . . . ? Cu P1 C1 C6 65.91(16) . . . . ? C6 C1 C2 C3 -1.5(3) . . . . ? P1 C1 C2 C3 167.43(17) . . . . ? C1 C2 C3 C4 1.2(3) . . . . ? C2 C3 C4 C5 0.2(3) . . . . ? C3 C4 C5 C6 -1.3(3) . . . . ? C4 C5 C6 C1 1.0(3) . . . . ? C2 C1 C6 C5 0.4(3) . . . . ? P1 C1 C6 C5 -168.77(15) . . . . ? C13 P1 C7 C8 93.22(19) . . . . ? C1 P1 C7 C8 -14.8(2) . . . . ? Cu P1 C7 C8 -137.62(16) . . . . ? C13 P1 C7 C12 -89.28(17) . . . . ? C1 P1 C7 C12 162.70(16) . . . . ? Cu P1 C7 C12 39.88(18) . . . . ? C12 C7 C8 C9 -1.8(3) . . . . ? P1 C7 C8 C9 175.69(18) . . . . ? C7 C8 C9 C10 0.6(4) . . . . ? C8 C9 C10 C11 1.3(4) . . . . ? C9 C10 C11 C12 -1.9(4) . . . . ? C10 C11 C12 C7 0.7(4) . . . . ? C8 C7 C12 C11 1.2(3) . . . . ? P1 C7 C12 C11 -176.45(18) . . . . ? C1 P1 C13 C18 -100.49(17) . . . . ? C7 P1 C13 C18 149.63(16) . . . . ? Cu P1 C13 C18 24.57(18) . . . . ? C1 P1 C13 C14 75.57(18) . . . . ? C7 P1 C13 C14 -34.31(19) . . . . ? Cu P1 C13 C14 -159.37(15) . . . . ? C18 C13 C14 C15 1.1(3) . . . . ? P1 C13 C14 C15 -174.92(16) . . . . ? C13 C14 C15 C16 0.3(3) . . . . ? C14 C15 C16 C17 -1.0(3) . . . . ? C15 C16 C17 C18 0.3(3) . . . . ? C14 C13 C18 C17 -1.8(3) . . . . ? P1 C13 C18 C17 174.37(16) . . . . ? C16 C17 C18 C13 1.1(3) . . . . ? C31 P2 C19 C20 86.36(17) . . . . ? C25 P2 C19 C20 -164.42(16) . . . . ? Cu P2 C19 C20 -39.53(17) . . . . ? C31 P2 C19 C24 -99.62(18) . . . . ? C25 P2 C19 C24 9.60(19) . . . . ? Cu P2 C19 C24 134.49(16) . . . . ? C24 C19 C20 C21 -0.1(3) . . . . ? P2 C19 C20 C21 174.23(18) . . . . ? C19 C20 C21 C22 -0.3(4) . . . . ? C20 C21 C22 C23 0.4(4) . . . . ? C21 C22 C23 C24 -0.1(4) . . . . ? C22 C23 C24 C19 -0.3(3) . . . . ? C20 C19 C24 C23 0.4(3) . . . . ? P2 C19 C24 C23 -173.50(17) . . . . ? C31 P2 C25 C26 -154.32(16) . . . . ? C19 P2 C25 C26 96.40(17) . . . . ? Cu P2 C25 C26 -24.15(18) . . . . ? C31 P2 C25 C30 26.82(19) . . . . ? C19 P2 C25 C30 -82.47(18) . . . . ? Cu P2 C25 C30 156.98(15) . . . . ? C30 C25 C26 C27 0.7(3) . . . . ? P2 C25 C26 C27 -178.20(16) . . . . ? C25 C26 C27 C28 -0.9(3) . . . . ? C26 C27 C28 C29 0.7(3) . . . . ? C27 C28 C29 C30 -0.1(4) . . . . ? C28 C29 C30 C25 -0.1(3) . . . . ? C26 C25 C30 C29 -0.2(3) . . . . ? P2 C25 C30 C29 178.69(17) . . . . ? C25 P2 C31 C36 96.21(16) . . . . ? C19 P2 C31 C36 -155.03(15) . . . . ? Cu P2 C31 C36 -33.68(17) . . . . ? C25 P2 C31 C32 -83.96(18) . . . . ? C19 P2 C31 C32 24.81(19) . . . . ? Cu P2 C31 C32 146.15(14) . . . . ? C36 C31 C32 C33 1.7(3) . . . . ? P2 C31 C32 C33 -178.11(15) . . . . ? C31 C32 C33 C34 -1.7(3) . . . . ? C32 C33 C34 C35 -0.1(3) . . . . ? C33 C34 C35 C36 1.9(3) . . . . ? C34 C35 C36 C31 -1.9(3) . . . . ? C32 C31 C36 C35 0.1(3) . . . . ? P2 C31 C36 C35 179.91(15) . . . . ? Cu S C37 C40 -175.6(2) . . . . ? Cu S C37 C38 1.77(17) . . . . ? Cu O1 C38 C37 -3.1(2) . . . . ? Cu O1 C38 C39 175.4(2) . . . . ? C40 C37 C38 O1 179.5(2) . . . . ? S C37 C38 O1 1.1(3) . . . . ? C40 C37 C38 C39 0.52(15) . . . . ? S C37 C38 C39 -177.89(15) . . . . ? O1 C38 C39 O2 -0.4(4) . . . . ? C37 C38 C39 O2 178.5(2) . . . . ? O1 C38 C39 C40 -179.3(3) . . . . ? C37 C38 C39 C40 -0.49(14) . . . . ? C41 O3 C40 C37 -179.6(2) . . . . ? C41 O3 C40 C39 1.4(3) . . . . ? C38 C37 C40 O3 -179.8(2) . . . . ? S C37 C40 O3 -1.9(4) . . . . ? C38 C37 C40 C39 -0.53(15) . . . . ? S C37 C40 C39 177.4(2) . . . . ? O2 C39 C40 O3 0.7(4) . . . . ? C38 C39 C40 O3 179.7(2) . . . . ? O2 C39 C40 C37 -178.5(2) . . . . ? C38 C39 C40 C37 0.51(15) . . . . ? C40 O3 C41 C42 -142.96(19) . . . . ?