Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Yuji Mikata' _publ_contact_author_address ; Nara Women's University KYOUSEI Science Center Nara 630-8506 JAPAN ; _publ_contact_author_email MIKATA@CC.NARA-WU.AC.JP _publ_section_title ; Asymmetric Sulfur Atom Coordination in a Copper(II) Dipicolylamine (DPA) Complex with a Thioglycoside Ligand ; loop_ _publ_author_name 'Yuji Mikata' 'Shoko Fujii' 'Tomomi Fujimoto' 'Yuko Sugai' 'Shigenobu Yano' #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment 'B706423C-2CIF-revised.txt' data___AcGlcDPA-CuCl-ClO4-1 _database_code_depnum_ccdc_archive 'CCDC 645067' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C28 H35 Cl2 Cu N3 O14 ' _chemical_formula_moiety 'C28 H35 Cl2 Cu N3 O14 ' _chemical_formula_weight 772.05 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21 1' _symmetry_space_group_name_Hall 'P 2yb' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,-Z #------------------------------------------------------------------------------ _cell_length_a 9.8818(11) _cell_length_b 13.5064(15) _cell_length_c 12.5856(15) _cell_angle_alpha 90.0000 _cell_angle_beta 91.8462(4) _cell_angle_gamma 90.0000 _cell_volume 1678.9(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 5719 _cell_measurement_theta_min 1.5 _cell_measurement_theta_max 28.7 _cell_measurement_temperature 173.1 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour blue _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.40 _exptl_crystal_density_diffrn 1.527 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 798.00 _exptl_absorpt_coefficient_mu 0.880 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; Higashi, T. (1999). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.669 _exptl_absorpt_correction_T_max 0.703 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 13979 _diffrn_reflns_av_R_equivalents 0.020 _diffrn_reflns_theta_max 28.70 _diffrn_measured_fraction_theta_max 0.968 _diffrn_reflns_theta_full 28.70 _diffrn_measured_fraction_theta_full 0.968 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6291 _reflns_number_gt 5851 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0333 _refine_ls_wR_factor_ref 0.0880 _refine_ls_hydrogen_treatment mixed _refine_ls_number_reflns 6291 _refine_ls_number_parameters 526 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0425P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0010 _refine_diff_density_max 0.78 _refine_diff_density_min -0.49 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 1921 Friedel Pairs' _refine_ls_abs_structure_Flack -0.008(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cu Cu 0.320 1.265 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu(1) Cu 0.61866(3) 0.41066(2) 0.62648(2) 0.02676(8) Uani 1.00 1 d . . . Cl(1) Cl 0.54268(7) 0.25384(5) 0.63446(6) 0.03362(15) Uani 1.00 1 d . . . Cl(2) Cl 0.10786(9) 0.72265(7) 0.81847(7) 0.0452(2) Uani 1.00 1 d . . . O(1) O 0.40355(19) 0.49987(15) 0.65292(15) 0.0283(4) Uani 1.00 1 d . . . O(2) O 0.1714(2) 0.43992(14) 0.53132(14) 0.0305(4) Uani 1.00 1 d . . . O(3) O 0.03971(18) 0.26867(15) 0.61808(15) 0.0290(4) Uani 1.00 1 d . . . O(4) O 0.0255(2) 0.26777(16) 0.83764(16) 0.0327(4) Uani 1.00 1 d . . . O(5) O 0.32559(17) 0.42131(17) 0.79856(13) 0.0290(4) Uani 1.00 1 d . . . O(6) O 0.3578(2) 0.26443(19) 0.94112(16) 0.0390(5) Uani 1.00 1 d . . . O(7) O 0.2251(2) 0.30767(18) 0.43215(17) 0.0405(5) Uani 1.00 1 d . . . O(8) O -0.1408(2) 0.36456(18) 0.5861(2) 0.0502(6) Uani 1.00 1 d . . . O(9) O 0.1017(3) 0.1113(2) 0.8369(2) 0.0647(8) Uani 1.00 1 d . . . O(10) O 0.3788(2) 0.2347(2) 1.11503(17) 0.0517(6) Uani 1.00 1 d . . . O(11) O 0.0139(3) 0.7512(3) 0.8937(2) 0.0941(12) Uani 1.00 1 d . . . O(12) O 0.0621(3) 0.6595(4) 0.7409(3) 0.1211(18) Uani 1.00 1 d . . . O(13) O 0.2242(4) 0.6866(6) 0.8650(3) 0.204(4) Uani 1.00 1 d . . . O(14) O 0.1535(8) 0.8050(4) 0.7705(6) 0.223(4) Uani 1.00 1 d . . . N(1) N 0.6865(2) 0.55405(18) 0.61949(19) 0.0298(5) Uani 1.00 1 d . . . N(2) N 0.6002(2) 0.43032(18) 0.46979(18) 0.0307(5) Uani 1.00 1 d . . . N(3) N 0.6757(2) 0.42422(19) 0.77953(18) 0.0316(5) Uani 1.00 1 d . . . C(1) C 0.2858(2) 0.4668(2) 0.7001(2) 0.0268(5) Uani 1.00 1 d . . . C(2) C 0.2201(2) 0.3900(2) 0.6266(2) 0.0251(5) Uani 1.00 1 d . . . C(3) C 0.1007(2) 0.3458(2) 0.6820(2) 0.0265(5) Uani 1.00 1 d . . . C(4) C 0.1456(2) 0.3020(2) 0.7886(2) 0.0270(5) Uani 1.00 1 d . . . C(5) C 0.2131(2) 0.3832(2) 0.8552(2) 0.0298(6) Uani 1.00 1 d . . . C(6) C 0.2678(3) 0.3465(2) 0.9617(2) 0.0378(7) Uani 1.00 1 d . . . C(7) C 0.4585(3) 0.5900(2) 0.6975(2) 0.0297(6) Uani 1.00 1 d . . . C(8) C 0.5672(3) 0.6230(2) 0.6245(2) 0.0317(6) Uani 1.00 1 d . . . C(9) C 0.7499(3) 0.5661(2) 0.5158(2) 0.0418(7) Uani 1.00 1 d . . . C(10) C 0.6697(3) 0.5078(2) 0.4334(2) 0.0348(6) Uani 1.00 1 d . . . C(11) C 0.6721(4) 0.5288(2) 0.3261(3) 0.0515(10) Uani 1.00 1 d . . . C(12) C 0.6033(5) 0.4686(3) 0.2554(3) 0.0649(13) Uani 1.00 1 d . . . C(13) C 0.5290(4) 0.3896(2) 0.2928(2) 0.0502(9) Uani 1.00 1 d . . . C(14) C 0.5301(3) 0.3727(2) 0.4018(2) 0.0384(7) Uani 1.00 1 d . . . C(15) C 0.7839(3) 0.5708(2) 0.7097(2) 0.0409(7) Uani 1.00 1 d . . . C(16) C 0.7561(2) 0.5022(2) 0.8007(2) 0.0335(6) Uani 1.00 1 d . . . C(17) C 0.8157(3) 0.5171(2) 0.9019(2) 0.0422(8) Uani 1.00 1 d . . . C(18) C 0.7873(3) 0.4512(2) 0.9812(2) 0.0470(8) Uani 1.00 1 d . . . C(19) C 0.7017(3) 0.3739(2) 0.9603(2) 0.0409(7) Uani 1.00 1 d . . . C(20) C 0.6460(3) 0.3627(2) 0.8582(2) 0.0352(6) Uani 1.00 1 d . . . C(21) C 0.1793(3) 0.3890(2) 0.4377(2) 0.0361(7) Uani 1.00 1 d . . . C(22) C 0.1252(5) 0.4483(3) 0.3462(2) 0.0696(13) Uani 1.00 1 d . . . C(23) C -0.0826(2) 0.2877(2) 0.5740(2) 0.0308(6) Uani 1.00 1 d . . . C(24) C -0.1350(3) 0.2028(2) 0.5092(2) 0.0473(8) Uani 1.00 1 d . . . C(25) C 0.0117(3) 0.1690(2) 0.8512(2) 0.0384(7) Uani 1.00 1 d . . . C(26) C -0.1274(3) 0.1414(3) 0.8798(3) 0.0546(10) Uani 1.00 1 d . . . C(27) C 0.4065(3) 0.2139(2) 1.0255(2) 0.0357(6) Uani 1.00 1 d . . . C(28) C 0.4980(3) 0.1331(2) 0.9940(2) 0.0421(7) Uani 1.00 1 d . . . H(1) H 0.226(2) 0.524(2) 0.706(2) 0.029(8) Uiso 1.00 1 . . . . H(2) H 0.290(2) 0.338(2) 0.605(2) 0.024(7) Uiso 1.00 1 . . . . H(3) H 0.032(2) 0.400(2) 0.692(2) 0.026(7) Uiso 1.00 1 . . . . H(4) H 0.208(2) 0.243(2) 0.789(2) 0.021(7) Uiso 1.00 1 . . . . H(5) H 0.137(3) 0.432(2) 0.862(2) 0.031(8) Uiso 1.00 1 . . . . H(6) H 0.202(4) 0.323(3) 1.012(3) 0.060(12) Uiso 1.00 1 . . . . H(7) H 0.327(3) 0.401(3) 1.005(2) 0.067(11) Uiso 1.00 1 . . . . H(8) H 0.390(2) 0.633(2) 0.699(2) 0.022(7) Uiso 1.00 1 . . . . H(9) H 0.488(3) 0.583(2) 0.767(2) 0.035(8) Uiso 1.00 1 . . . . H(10) H 0.532(3) 0.630(2) 0.558(2) 0.031(8) Uiso 1.00 1 . . . . H(11) H 0.609(3) 0.681(3) 0.645(2) 0.041(9) Uiso 1.00 1 . . . . H(12) H 0.838(3) 0.539(2) 0.521(2) 0.025(7) Uiso 1.00 1 . . . . H(13) H 0.747(3) 0.647(3) 0.495(2) 0.053(10) Uiso 1.00 1 . . . . H(14) H 0.720(4) 0.577(3) 0.304(3) 0.073(14) Uiso 1.00 1 . . . . H(15) H 0.593(4) 0.493(4) 0.187(4) 0.091(15) Uiso 1.00 1 . . . . H(16) H 0.473(3) 0.356(2) 0.247(2) 0.036(8) Uiso 1.00 1 . . . . H(17) H 0.495(2) 0.313(2) 0.427(2) 0.021(7) Uiso 1.00 1 . . . . H(18) H 0.787(3) 0.640(2) 0.730(2) 0.039(9) Uiso 1.00 1 . . . . H(19) H 0.878(2) 0.554(2) 0.679(2) 0.018(6) Uiso 1.00 1 . . . . H(20) H 0.871(3) 0.570(2) 0.907(2) 0.039(9) Uiso 1.00 1 . . . . H(21) H 0.847(3) 0.455(3) 1.058(3) 0.060(11) Uiso 1.00 1 . . . . H(22) H 0.686(3) 0.334(2) 1.008(2) 0.025(8) Uiso 1.00 1 . . . . H(23) H 0.593(3) 0.326(2) 0.832(2) 0.035(9) Uiso 1.00 1 . . . . H(24) H 0.0281 0.4354 0.3359 0.084 Uiso 1.00 1 c R . . H(25) H 0.1722 0.4296 0.2818 0.084 Uiso 1.00 1 c R . . H(26) H 0.1396 0.5189 0.3607 0.084 Uiso 1.00 1 c R . . H(27) H -0.1061 0.2100 0.4358 0.057 Uiso 1.00 1 c R . . H(28) H -0.2342 0.2020 0.5100 0.057 Uiso 1.00 1 c R . . H(29) H -0.0993 0.1407 0.5390 0.057 Uiso 1.00 1 c R . . H(30) H -0.1341 0.1421 0.9573 0.066 Uiso 1.00 1 c R . . H(31) H -0.1483 0.0749 0.8528 0.066 Uiso 1.00 1 c R . . H(32) H -0.1919 0.1890 0.8482 0.066 Uiso 1.00 1 c R . . H(33) H 0.4454 0.0723 0.9820 0.050 Uiso 1.00 1 c R . . H(34) H 0.5665 0.1218 1.0508 0.050 Uiso 1.00 1 c R . . H(35) H 0.5426 0.1515 0.9285 0.050 Uiso 1.00 1 c R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu(1) 0.02939(16) 0.02012(15) 0.03046(16) -0.00481(14) -0.00390(12) 0.00203(14) Cl(1) 0.0404(3) 0.0216(3) 0.0386(3) -0.0065(2) -0.0042(3) 0.0018(2) Cl(2) 0.0383(4) 0.0546(5) 0.0428(4) -0.0059(3) 0.0033(3) -0.0148(4) O(1) 0.0300(9) 0.0242(9) 0.0308(9) -0.0050(8) 0.0033(8) -0.0034(7) O(2) 0.0396(10) 0.0269(10) 0.0245(8) 0.0026(8) -0.0060(8) 0.0038(7) O(3) 0.0260(8) 0.0264(9) 0.0345(10) 0.0012(7) 0.0001(7) -0.0047(8) O(4) 0.0349(10) 0.0298(10) 0.0339(10) -0.0004(9) 0.0114(8) 0.0010(8) O(5) 0.0293(8) 0.0342(10) 0.0235(8) -0.0000(9) -0.0007(7) 0.0015(8) O(6) 0.0429(11) 0.0484(13) 0.0257(9) 0.0077(11) 0.0020(8) 0.0094(9) O(7) 0.0513(13) 0.0369(12) 0.0331(11) 0.0035(11) -0.0009(10) -0.0027(9) O(8) 0.0303(10) 0.0402(13) 0.0791(17) 0.0030(10) -0.0152(11) -0.0043(12) O(9) 0.0694(19) 0.0333(13) 0.094(2) 0.0144(13) 0.0365(17) 0.0211(14) O(10) 0.0708(16) 0.0577(16) 0.0263(11) 0.0073(13) -0.0016(10) 0.0047(10) O(11) 0.075(2) 0.137(3) 0.072(2) 0.036(2) 0.0277(17) -0.023(2) O(12) 0.0556(19) 0.188(4) 0.120(3) -0.037(2) 0.0060(19) -0.092(3) O(13) 0.093(2) 0.411(11) 0.105(3) 0.122(4) -0.043(2) -0.135(5) O(14) 0.302(9) 0.123(5) 0.254(7) -0.099(6) 0.162(7) -0.046(5) N(1) 0.0292(11) 0.0205(11) 0.0395(13) -0.0029(9) -0.0002(10) 0.0009(9) N(2) 0.0318(11) 0.0288(14) 0.0317(11) -0.0007(10) 0.0044(9) 0.0021(9) N(3) 0.0328(10) 0.0258(12) 0.0355(11) -0.0012(10) -0.0083(9) -0.0008(10) C(1) 0.0287(13) 0.0281(14) 0.0237(12) 0.0018(11) -0.0002(11) 0.0003(10) C(2) 0.0264(12) 0.0244(14) 0.0243(11) 0.0009(10) -0.0011(10) 0.0030(9) C(3) 0.0242(12) 0.0248(12) 0.0304(13) -0.0007(11) -0.0032(11) 0.0020(11) C(4) 0.0261(12) 0.0299(13) 0.0252(13) 0.0012(11) 0.0043(11) 0.0030(11) C(5) 0.0320(14) 0.0338(15) 0.0236(12) 0.0001(11) 0.0022(11) 0.0027(10) C(6) 0.0464(18) 0.0425(17) 0.0245(13) 0.0029(15) 0.0024(13) 0.0003(13) C(7) 0.0367(15) 0.0218(13) 0.0305(14) -0.0011(11) -0.0003(12) -0.0048(11) C(8) 0.0372(15) 0.0185(12) 0.0395(16) 0.0019(11) -0.0008(13) -0.0012(12) C(9) 0.0429(18) 0.0282(15) 0.055(2) -0.0073(14) 0.0129(16) 0.0009(14) C(10) 0.0410(16) 0.0253(13) 0.0391(16) -0.0006(12) 0.0140(13) 0.0027(12) C(11) 0.078(2) 0.0356(19) 0.0425(19) 0.0024(19) 0.0264(19) 0.0074(15) C(12) 0.120(4) 0.046(2) 0.0295(18) 0.014(2) 0.020(2) 0.0050(16) C(13) 0.080(2) 0.039(2) 0.0313(15) 0.0037(18) -0.0025(17) -0.0035(14) C(14) 0.0500(18) 0.0338(15) 0.0313(15) -0.0029(14) -0.0002(13) -0.0004(13) C(15) 0.0396(17) 0.0279(15) 0.0541(19) -0.0097(13) -0.0143(15) -0.0006(14) C(16) 0.0304(14) 0.0260(13) 0.0436(16) -0.0019(11) -0.0057(12) -0.0039(12) C(17) 0.0373(17) 0.0357(17) 0.0528(19) -0.0028(14) -0.0126(15) -0.0125(15) C(18) 0.0488(19) 0.053(2) 0.0385(17) 0.0092(16) -0.0154(15) -0.0103(15) C(19) 0.0490(19) 0.0421(17) 0.0309(15) 0.0081(15) -0.0088(14) 0.0017(14) C(20) 0.0389(16) 0.0316(16) 0.0345(15) 0.0001(13) -0.0079(13) -0.0016(12) C(21) 0.0453(16) 0.0355(18) 0.0273(13) -0.0003(13) -0.0015(12) 0.0023(11) C(22) 0.122(3) 0.052(2) 0.0337(18) 0.018(2) -0.015(2) 0.0059(16) C(23) 0.0256(12) 0.0331(15) 0.0337(15) -0.0034(11) 0.0020(11) 0.0019(12) C(24) 0.0423(18) 0.050(2) 0.0490(19) -0.0110(16) -0.0062(15) -0.0070(16) C(25) 0.0498(19) 0.0302(16) 0.0358(16) -0.0034(14) 0.0126(14) 0.0011(12) C(26) 0.062(2) 0.046(2) 0.057(2) -0.0122(18) 0.0224(19) -0.0080(17) C(27) 0.0369(15) 0.0410(17) 0.0287(14) -0.0092(13) -0.0089(12) 0.0086(13) C(28) 0.0486(17) 0.0404(18) 0.0366(15) -0.0014(16) -0.0062(13) 0.0008(15) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement SHELXL _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Cu(1) Cl(1) 2.2505(7) yes . . Cu(1) N(1) 2.052(2) yes . . Cu(1) N(2) 1.992(2) yes . . Cu(1) N(3) 1.998(2) yes . . Cl(2) O(11) 1.401(3) yes . . Cl(2) O(12) 1.363(4) yes . . Cl(2) O(13) 1.363(5) yes . . Cl(2) O(14) 1.350(7) yes . . O(1) C(1) 1.396(3) yes . . O(1) C(7) 1.439(3) yes . . O(2) C(2) 1.445(3) yes . . O(2) C(21) 1.369(3) yes . . O(3) C(3) 1.437(3) yes . . O(3) C(23) 1.338(3) yes . . O(4) C(4) 1.432(3) yes . . O(4) C(25) 1.352(4) yes . . O(5) C(1) 1.427(3) yes . . O(5) C(5) 1.435(3) yes . . O(6) C(6) 1.449(4) yes . . O(6) C(27) 1.339(3) yes . . O(7) C(21) 1.191(4) yes . . O(8) C(23) 1.199(3) yes . . O(9) C(25) 1.201(4) yes . . O(10) C(27) 1.202(3) yes . . N(1) C(8) 1.505(3) yes . . N(1) C(9) 1.475(4) yes . . N(1) C(15) 1.482(4) yes . . N(2) C(10) 1.341(3) yes . . N(2) C(14) 1.334(4) yes . . N(3) C(16) 1.342(3) yes . . N(3) C(20) 1.333(4) yes . . C(1) C(2) 1.521(3) yes . . C(2) C(3) 1.512(3) yes . . C(3) C(4) 1.521(3) yes . . C(4) C(5) 1.521(4) yes . . C(5) C(6) 1.513(4) yes . . C(7) C(8) 1.503(4) yes . . C(9) C(10) 1.506(4) yes . . C(10) C(11) 1.381(4) yes . . C(11) C(12) 1.370(5) yes . . C(12) C(13) 1.385(6) yes . . C(13) C(14) 1.390(4) yes . . C(15) C(16) 1.504(4) yes . . C(16) C(17) 1.401(4) yes . . C(17) C(18) 1.373(5) yes . . C(18) C(19) 1.364(5) yes . . C(19) C(20) 1.390(4) yes . . C(21) C(22) 1.487(5) yes . . C(23) C(24) 1.490(4) yes . . C(25) C(26) 1.480(5) yes . . C(27) C(28) 1.480(4) yes . . C(1) H(1) 0.98(3) no . . C(2) H(2) 1.02(2) no . . C(3) H(3) 1.01(3) no . . C(4) H(4) 1.01(2) no . . C(5) H(5) 1.00(3) no . . C(6) H(6) 0.98(4) no . . C(6) H(7) 1.08(4) no . . C(7) H(8) 0.90(3) no . . C(7) H(9) 0.92(3) no . . C(8) H(10) 0.90(3) no . . C(8) H(11) 0.91(4) no . . C(9) H(12) 0.94(3) no . . C(9) H(13) 1.12(4) no . . C(11) H(14) 0.86(4) no . . C(12) H(15) 0.92(5) no . . C(13) H(16) 0.91(3) no . . C(14) H(17) 0.93(3) no . . C(15) H(18) 0.97(3) no . . C(15) H(19) 1.04(2) no . . C(17) H(20) 0.90(3) no . . C(18) H(21) 1.11(3) no . . C(19) H(22) 0.82(3) no . . C(20) H(23) 0.79(3) no . . C(22) H(24) 0.980 no . . C(22) H(25) 0.980 no . . C(22) H(26) 0.980 no . . C(24) H(27) 0.980 no . . C(24) H(28) 0.980 no . . C(24) H(29) 0.980 no . . C(26) H(30) 0.980 no . . C(26) H(31) 0.980 no . . C(26) H(32) 0.980 no . . C(28) H(33) 0.980 no . . C(28) H(34) 0.980 no . . C(28) H(35) 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Cl(1) Cu(1) N(1) 179.55(7) yes . . . Cl(1) Cu(1) N(2) 98.60(7) yes . . . Cl(1) Cu(1) N(3) 97.32(7) yes . . . N(1) Cu(1) N(2) 81.45(9) yes . . . N(1) Cu(1) N(3) 82.67(9) yes . . . N(2) Cu(1) N(3) 162.95(9) yes . . . O(11) Cl(2) O(12) 116.4(2) yes . . . O(11) Cl(2) O(13) 112.1(2) yes . . . O(11) Cl(2) O(14) 108.3(3) yes . . . O(12) Cl(2) O(13) 109.9(3) yes . . . O(12) Cl(2) O(14) 107.7(3) yes . . . O(13) Cl(2) O(14) 101.4(4) yes . . . C(1) O(1) C(7) 114.5(2) yes . . . C(2) O(2) C(21) 117.0(2) yes . . . C(3) O(3) C(23) 116.7(2) yes . . . C(4) O(4) C(25) 117.4(2) yes . . . C(1) O(5) C(5) 112.94(19) yes . . . C(6) O(6) C(27) 117.1(2) yes . . . Cu(1) N(1) C(8) 108.97(17) yes . . . Cu(1) N(1) C(9) 106.89(18) yes . . . Cu(1) N(1) C(15) 108.41(18) yes . . . C(8) N(1) C(9) 108.9(2) yes . . . C(8) N(1) C(15) 111.3(2) yes . . . C(9) N(1) C(15) 112.2(2) yes . . . Cu(1) N(2) C(10) 114.24(18) yes . . . Cu(1) N(2) C(14) 125.9(2) yes . . . C(10) N(2) C(14) 119.8(2) yes . . . Cu(1) N(3) C(16) 114.22(19) yes . . . Cu(1) N(3) C(20) 126.7(2) yes . . . C(16) N(3) C(20) 119.0(2) yes . . . O(1) C(1) O(5) 107.3(2) yes . . . O(1) C(1) C(2) 107.8(2) yes . . . O(5) C(1) C(2) 109.5(2) yes . . . O(2) C(2) C(1) 108.0(2) yes . . . O(2) C(2) C(3) 108.8(2) yes . . . C(1) C(2) C(3) 108.3(2) yes . . . O(3) C(3) C(2) 110.3(2) yes . . . O(3) C(3) C(4) 108.4(2) yes . . . C(2) C(3) C(4) 110.5(2) yes . . . O(4) C(4) C(3) 106.5(2) yes . . . O(4) C(4) C(5) 110.5(2) yes . . . C(3) C(4) C(5) 108.4(2) yes . . . O(5) C(5) C(4) 108.5(2) yes . . . O(5) C(5) C(6) 107.3(2) yes . . . C(4) C(5) C(6) 112.9(2) yes . . . O(6) C(6) C(5) 107.2(2) yes . . . O(1) C(7) C(8) 106.3(2) yes . . . N(1) C(8) C(7) 114.7(2) yes . . . N(1) C(9) C(10) 108.8(2) yes . . . N(2) C(10) C(9) 115.9(2) yes . . . N(2) C(10) C(11) 121.3(2) yes . . . C(9) C(10) C(11) 122.7(3) yes . . . C(10) C(11) C(12) 119.3(3) yes . . . C(11) C(12) C(13) 119.6(3) yes . . . C(12) C(13) C(14) 118.3(3) yes . . . N(2) C(14) C(13) 121.7(3) yes . . . N(1) C(15) C(16) 111.1(2) yes . . . N(3) C(16) C(15) 117.0(2) yes . . . N(3) C(16) C(17) 121.5(2) yes . . . C(15) C(16) C(17) 121.5(2) yes . . . C(16) C(17) C(18) 118.6(3) yes . . . C(17) C(18) C(19) 119.7(3) yes . . . C(18) C(19) C(20) 119.1(3) yes . . . N(3) C(20) C(19) 121.9(3) yes . . . O(2) C(21) O(7) 123.1(2) yes . . . O(2) C(21) C(22) 111.5(2) yes . . . O(7) C(21) C(22) 125.4(2) yes . . . O(3) C(23) O(8) 123.0(2) yes . . . O(3) C(23) C(24) 111.9(2) yes . . . O(8) C(23) C(24) 125.1(2) yes . . . O(4) C(25) O(9) 122.9(3) yes . . . O(4) C(25) C(26) 112.2(2) yes . . . O(9) C(25) C(26) 124.8(3) yes . . . O(6) C(27) O(10) 122.5(3) yes . . . O(6) C(27) C(28) 111.8(2) yes . . . O(10) C(27) C(28) 125.7(2) yes . . . O(1) C(1) H(1) 107.0(18) no . . . O(5) C(1) H(1) 115.0(16) no . . . C(2) C(1) H(1) 110.0(17) no . . . O(2) C(2) H(2) 107.8(15) no . . . C(1) C(2) H(2) 110.4(16) no . . . C(3) C(2) H(2) 113.4(17) no . . . O(3) C(3) H(3) 109.0(16) no . . . C(2) C(3) H(3) 108.0(17) no . . . C(4) C(3) H(3) 110.6(14) no . . . O(4) C(4) H(4) 105.0(16) no . . . C(3) C(4) H(4) 118.2(15) no . . . C(5) C(4) H(4) 108.2(15) no . . . O(5) C(5) H(5) 113.6(18) no . . . C(4) C(5) H(5) 101.7(18) no . . . C(6) C(5) H(5) 112.8(16) no . . . O(6) C(6) H(6) 107(2) no . . . O(6) C(6) H(7) 107(2) no . . . C(5) C(6) H(6) 117(2) no . . . C(5) C(6) H(7) 114(2) no . . . H(6) C(6) H(7) 104(3) no . . . O(1) C(7) H(8) 106.5(19) no . . . O(1) C(7) H(9) 113(2) no . . . C(8) C(7) H(8) 112.0(19) no . . . C(8) C(7) H(9) 113(2) no . . . H(8) C(7) H(9) 105(2) no . . . N(1) C(8) H(10) 108(2) no . . . N(1) C(8) H(11) 101(2) no . . . C(7) C(8) H(10) 110(2) no . . . C(7) C(8) H(11) 114(2) no . . . H(10) C(8) H(11) 109(3) no . . . N(1) C(9) H(12) 108.2(18) no . . . N(1) C(9) H(13) 107.8(18) no . . . C(10) C(9) H(12) 108.1(18) no . . . C(10) C(9) H(13) 109.8(18) no . . . H(12) C(9) H(13) 114(2) no . . . C(10) C(11) H(14) 120(2) no . . . C(12) C(11) H(14) 121(2) no . . . C(11) C(12) H(15) 116(3) no . . . C(13) C(12) H(15) 123(3) no . . . C(12) C(13) H(16) 119(2) no . . . C(14) C(13) H(16) 122(2) no . . . N(2) C(14) H(17) 118.5(17) no . . . C(13) C(14) H(17) 118.8(17) no . . . N(1) C(15) H(18) 111.5(18) no . . . N(1) C(15) H(19) 104.3(14) no . . . C(16) C(15) H(18) 113.3(19) no . . . C(16) C(15) H(19) 109.3(15) no . . . H(18) C(15) H(19) 107(2) no . . . C(16) C(17) H(20) 114(2) no . . . C(18) C(17) H(20) 127(2) no . . . C(17) C(18) H(21) 119(2) no . . . C(19) C(18) H(21) 121(2) no . . . C(18) C(19) H(22) 119(2) no . . . C(20) C(19) H(22) 122(2) no . . . N(3) C(20) H(23) 104(2) no . . . C(19) C(20) H(23) 134(2) no . . . C(21) C(22) H(24) 109.5 no . . . C(21) C(22) H(25) 109.5 no . . . C(21) C(22) H(26) 109.5 no . . . H(24) C(22) H(25) 109.5 no . . . H(24) C(22) H(26) 109.5 no . . . H(25) C(22) H(26) 109.5 no . . . C(23) C(24) H(27) 109.5 no . . . C(23) C(24) H(28) 109.5 no . . . C(23) C(24) H(29) 109.5 no . . . H(27) C(24) H(28) 109.5 no . . . H(27) C(24) H(29) 109.5 no . . . H(28) C(24) H(29) 109.5 no . . . C(25) C(26) H(30) 109.5 no . . . C(25) C(26) H(31) 109.5 no . . . C(25) C(26) H(32) 109.5 no . . . H(30) C(26) H(31) 109.5 no . . . H(30) C(26) H(32) 109.5 no . . . H(31) C(26) H(32) 109.5 no . . . C(27) C(28) H(33) 109.5 no . . . C(27) C(28) H(34) 109.5 no . . . C(27) C(28) H(35) 109.5 no . . . H(33) C(28) H(34) 109.5 no . . . H(33) C(28) H(35) 109.5 no . . . H(34) C(28) H(35) 109.5 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Cl(1) Cu(1) N(1) C(8) -10(8) ? . . . . Cl(1) Cu(1) N(1) C(9) -127(8) ? . . . . Cl(1) Cu(1) N(1) C(15) 112(8) ? . . . . Cl(1) Cu(1) N(2) C(10) -163.38(19) ? . . . . Cl(1) Cu(1) N(2) C(14) 14.6(2) ? . . . . Cl(1) Cu(1) N(3) C(16) 165.21(19) ? . . . . Cl(1) Cu(1) N(3) C(20) -12.1(2) ? . . . . N(1) Cu(1) N(2) C(10) 17.1(2) ? . . . . N(1) Cu(1) N(2) C(14) -164.9(2) ? . . . . N(2) Cu(1) N(1) C(8) 87.59(18) ? . . . . N(2) Cu(1) N(1) C(9) -29.98(19) ? . . . . N(2) Cu(1) N(1) C(15) -151.1(2) ? . . . . N(1) Cu(1) N(3) C(16) -15.2(2) ? . . . . N(1) Cu(1) N(3) C(20) 167.4(2) ? . . . . N(3) Cu(1) N(1) C(8) -98.65(18) ? . . . . N(3) Cu(1) N(1) C(9) 143.8(2) ? . . . . N(3) Cu(1) N(1) C(15) 22.67(19) ? . . . . N(2) Cu(1) N(3) C(16) 6.3(4) ? . . . . N(2) Cu(1) N(3) C(20) -171.1(3) ? . . . . N(3) Cu(1) N(2) C(10) -4.5(4) ? . . . . N(3) Cu(1) N(2) C(14) 173.5(3) ? . . . . C(1) O(1) C(7) C(8) -169.8(2) ? . . . . C(7) O(1) C(1) O(5) -77.6(2) ? . . . . C(7) O(1) C(1) C(2) 164.6(2) ? . . . . C(2) O(2) C(21) O(7) -0.8(4) ? . . . . C(2) O(2) C(21) C(22) 179.6(2) ? . . . . C(21) O(2) C(2) C(1) 144.6(2) ? . . . . C(21) O(2) C(2) C(3) -98.1(2) ? . . . . C(3) O(3) C(23) O(8) -0.1(3) ? . . . . C(3) O(3) C(23) C(24) 179.6(2) ? . . . . C(23) O(3) C(3) C(2) -110.0(2) ? . . . . C(23) O(3) C(3) C(4) 128.9(2) ? . . . . C(4) O(4) C(25) O(9) 9.9(4) ? . . . . C(4) O(4) C(25) C(26) -167.3(2) ? . . . . C(25) O(4) C(4) C(3) 113.3(2) ? . . . . C(25) O(4) C(4) C(5) -129.2(2) ? . . . . C(1) O(5) C(5) C(4) 63.1(2) ? . . . . C(1) O(5) C(5) C(6) -174.6(2) ? . . . . C(5) O(5) C(1) O(1) -179.6(2) ? . . . . C(5) O(5) C(1) C(2) -62.9(2) ? . . . . C(6) O(6) C(27) O(10) -0.4(4) ? . . . . C(6) O(6) C(27) C(28) -179.3(2) ? . . . . C(27) O(6) C(6) C(5) -173.1(2) ? . . . . Cu(1) N(1) C(8) C(7) 37.4(2) ? . . . . Cu(1) N(1) C(9) C(10) 37.1(2) ? . . . . Cu(1) N(1) C(15) C(16) -26.2(2) ? . . . . C(8) N(1) C(9) C(10) -80.5(2) ? . . . . C(9) N(1) C(8) C(7) 153.6(2) ? . . . . C(8) N(1) C(15) C(16) 93.7(2) ? . . . . C(15) N(1) C(8) C(7) -82.2(3) ? . . . . C(9) N(1) C(15) C(16) -144.0(2) ? . . . . C(15) N(1) C(9) C(10) 155.8(2) ? . . . . Cu(1) N(2) C(10) C(9) 0.3(3) ? . . . . Cu(1) N(2) C(10) C(11) 177.2(2) ? . . . . Cu(1) N(2) C(14) C(13) -176.6(2) ? . . . . C(10) N(2) C(14) C(13) 1.3(4) ? . . . . C(14) N(2) C(10) C(9) -177.8(2) ? . . . . C(14) N(2) C(10) C(11) -0.9(4) ? . . . . Cu(1) N(3) C(16) C(15) 3.9(3) ? . . . . Cu(1) N(3) C(16) C(17) -173.7(2) ? . . . . Cu(1) N(3) C(20) C(19) 173.7(2) ? . . . . C(16) N(3) C(20) C(19) -3.5(4) ? . . . . C(20) N(3) C(16) C(15) -178.6(2) ? . . . . C(20) N(3) C(16) C(17) 3.8(4) ? . . . . O(1) C(1) C(2) O(2) -68.2(2) ? . . . . O(1) C(1) C(2) C(3) 174.2(2) ? . . . . O(5) C(1) C(2) O(2) 175.47(19) ? . . . . O(5) C(1) C(2) C(3) 57.8(2) ? . . . . O(2) C(2) C(3) O(3) 66.1(2) ? . . . . O(2) C(2) C(3) C(4) -174.0(2) ? . . . . C(1) C(2) C(3) O(3) -176.8(2) ? . . . . C(1) C(2) C(3) C(4) -56.9(2) ? . . . . O(3) C(3) C(4) O(4) -62.4(2) ? . . . . O(3) C(3) C(4) C(5) 178.7(2) ? . . . . C(2) C(3) C(4) O(4) 176.5(2) ? . . . . C(2) C(3) C(4) C(5) 57.7(2) ? . . . . O(4) C(4) C(5) O(5) -174.8(2) ? . . . . O(4) C(4) C(5) C(6) 66.3(3) ? . . . . C(3) C(4) C(5) O(5) -58.5(2) ? . . . . C(3) C(4) C(5) C(6) -177.4(2) ? . . . . O(5) C(5) C(6) O(6) -64.6(3) ? . . . . C(4) C(5) C(6) O(6) 55.0(3) ? . . . . O(1) C(7) C(8) N(1) -64.8(3) ? . . . . N(1) C(9) C(10) N(2) -25.8(3) ? . . . . N(1) C(9) C(10) C(11) 157.3(3) ? . . . . N(2) C(10) C(11) C(12) -0.8(5) ? . . . . C(9) C(10) C(11) C(12) 175.9(3) ? . . . . C(10) C(11) C(12) C(13) 2.1(6) ? . . . . C(11) C(12) C(13) C(14) -1.7(6) ? . . . . C(12) C(13) C(14) N(2) -0.0(5) ? . . . . N(1) C(15) C(16) N(3) 15.6(3) ? . . . . N(1) C(15) C(16) C(17) -166.8(2) ? . . . . N(3) C(16) C(17) C(18) -1.8(4) ? . . . . C(15) C(16) C(17) C(18) -179.3(3) ? . . . . C(16) C(17) C(18) C(19) -0.5(5) ? . . . . C(17) C(18) C(19) C(20) 0.8(5) ? . . . . C(18) C(19) C(20) N(3) 1.3(5) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Cu(1) O(8) 2.524(2) ? . 1_655 Cu(1) C(23) 3.469(2) ? . 1_655 Cl(1) O(8) 3.537(2) ? . 1_655 O(4) O(11) 3.424(3) ? . 2_547 O(7) N(1) 3.600(3) ? . 2_646 O(7) C(8) 3.322(3) ? . 2_646 O(7) C(9) 3.336(4) ? . 2_646 O(8) Cu(1) 2.524(2) ? . 1_455 O(8) Cl(1) 3.537(2) ? . 1_455 O(8) N(1) 3.112(3) ? . 1_455 O(8) N(2) 3.040(3) ? . 1_455 O(8) N(3) 3.185(3) ? . 1_455 O(8) C(9) 3.049(4) ? . 1_455 O(8) C(10) 3.272(3) ? . 1_455 O(8) C(15) 3.287(4) ? . 1_455 O(8) C(16) 3.459(4) ? . 1_455 O(9) C(11) 3.277(5) ? . 2_646 O(9) C(17) 3.594(4) ? . 2_647 O(9) C(18) 3.309(4) ? . 2_647 O(10) C(7) 3.425(3) ? . 2_647 O(10) C(13) 3.373(4) ? . 1_556 O(10) C(15) 3.547(4) ? . 2_647 O(10) C(16) 3.585(4) ? . 2_647 O(10) C(17) 3.515(4) ? . 2_647 O(11) O(4) 3.424(3) ? . 2_557 O(11) C(25) 3.415(4) ? . 2_557 O(11) C(26) 3.373(5) ? . 2_557 O(12) C(1) 3.464(5) ? . . O(12) C(15) 3.013(4) ? . 1_455 O(12) C(24) 3.304(5) ? . 2_556 O(13) C(7) 3.439(6) ? . . O(13) C(19) 3.416(8) ? . 2_657 O(13) C(26) 3.435(6) ? . 2_557 O(13) C(28) 3.301(5) ? . 2_657 O(14) C(12) 3.289(9) ? . 2_656 O(14) C(13) 3.456(9) ? . 2_656 N(1) O(7) 3.600(3) ? . 2_656 N(1) O(8) 3.112(3) ? . 1_655 N(2) O(8) 3.040(3) ? . 1_655 N(3) O(8) 3.185(3) ? . 1_655 C(1) O(12) 3.464(5) ? . . C(7) O(10) 3.425(3) ? . 2_657 C(7) O(13) 3.439(6) ? . . C(8) O(7) 3.322(3) ? . 2_656 C(8) C(14) 3.520(4) ? . 2_656 C(9) O(7) 3.336(4) ? . 2_656 C(9) O(8) 3.049(4) ? . 1_655 C(10) O(8) 3.272(3) ? . 1_655 C(11) O(9) 3.277(5) ? . 2_656 C(12) O(14) 3.289(9) ? . 2_646 C(13) O(10) 3.373(4) ? . 1_554 C(13) O(14) 3.456(9) ? . 2_646 C(14) C(8) 3.520(4) ? . 2_646 C(15) O(8) 3.287(4) ? . 1_655 C(15) O(10) 3.547(4) ? . 2_657 C(15) O(12) 3.013(4) ? . 1_655 C(16) O(8) 3.459(4) ? . 1_655 C(16) O(10) 3.585(4) ? . 2_657 C(17) O(9) 3.594(4) ? . 2_657 C(17) O(10) 3.515(4) ? . 2_657 C(17) C(27) 3.585(4) ? . 2_657 C(18) O(9) 3.309(4) ? . 2_657 C(19) O(13) 3.416(8) ? . 2_647 C(23) Cu(1) 3.469(2) ? . 1_455 C(24) O(12) 3.304(5) ? . 2_546 C(25) O(11) 3.415(4) ? . 2_547 C(26) O(11) 3.373(5) ? . 2_547 C(26) O(13) 3.435(6) ? . 2_547 C(27) C(17) 3.585(4) ? . 2_647 C(28) O(13) 3.301(5) ? . 2_647 Cu(1) H(28) 3.514 ? . 1_655 Cl(1) H(10) 3.01(3) ? . 2_646 Cl(1) H(13) 3.55(3) ? . 2_646 Cl(1) H(28) 2.834 ? . 1_655 Cl(2) H(1) 3.26(3) ? . . Cl(2) H(8) 3.43(2) ? . . Cl(2) H(18) 3.50(3) ? . 1_455 Cl(2) H(20) 3.34(3) ? . 1_455 Cl(2) H(21) 3.53(4) ? . 2_657 Cl(2) H(22) 3.30(3) ? . 2_657 Cl(2) H(27) 3.205 ? . 2_556 Cl(2) H(30) 3.028 ? . 2_557 O(2) H(12) 3.56(3) ? . 1_455 O(2) H(29) 2.934 ? . 2_556 O(3) H(13) 3.06(3) ? . 2_646 O(5) H(34) 3.455 ? . 2_657 O(7) H(10) 3.39(3) ? . 2_646 O(7) H(11) 2.59(3) ? . 2_646 O(7) H(13) 2.37(3) ? . 2_646 O(7) H(18) 3.05(3) ? . 2_646 O(8) H(12) 2.50(3) ? . 1_455 O(8) H(19) 2.81(2) ? . 1_455 O(9) H(14) 2.58(4) ? . 2_646 O(9) H(15) 3.44(4) ? . 2_646 O(9) H(20) 3.28(3) ? . 2_647 O(9) H(21) 2.53(4) ? . 2_647 O(9) H(24) 3.441 ? . 2_546 O(10) H(8) 3.50(2) ? . 2_647 O(10) H(9) 2.83(3) ? . 2_647 O(10) H(11) 3.11(3) ? . 2_647 O(10) H(16) 2.49(3) ? . 1_556 O(10) H(18) 2.88(3) ? . 2_647 O(10) H(20) 3.33(3) ? . 2_647 O(11) H(6) 2.66(4) ? . 2_557 O(11) H(18) 3.35(3) ? . 1_455 O(11) H(20) 2.83(3) ? . 1_455 O(11) H(21) 3.14(4) ? . 2_657 O(11) H(22) 3.37(3) ? . 2_657 O(11) H(30) 2.638 ? . 2_557 O(12) H(1) 2.49(3) ? . . O(12) H(3) 3.56(3) ? . . O(12) H(5) 3.50(3) ? . . O(12) H(8) 3.32(2) ? . . O(12) H(18) 2.73(3) ? . 1_455 O(12) H(19) 2.43(2) ? . 1_455 O(12) H(20) 3.11(3) ? . 1_455 O(12) H(27) 2.381 ? . 2_556 O(12) H(29) 3.564 ? . 2_556 O(13) H(1) 2.97(3) ? . . O(13) H(5) 3.55(3) ? . . O(13) H(8) 2.79(3) ? . . O(13) H(9) 3.24(3) ? . . O(13) H(22) 2.69(3) ? . 2_657 O(13) H(30) 2.506 ? . 2_557 O(13) H(34) 2.455 ? . 2_657 O(13) H(35) 3.450 ? . 2_657 O(14) H(8) 3.43(3) ? . . O(14) H(15) 3.59(5) ? . 2_656 O(14) H(21) 2.97(4) ? . 2_657 O(14) H(22) 3.19(3) ? . 2_657 O(14) H(24) 2.821 ? . 2_556 O(14) H(27) 2.921 ? . 2_556 N(2) H(28) 3.521 ? . 1_655 N(3) H(32) 3.533 ? . 1_655 C(3) H(19) 3.57(2) ? . 1_455 C(4) H(14) 3.52(4) ? . 2_646 C(7) H(17) 3.43(3) ? . 2_656 C(7) H(34) 3.215 ? . 2_657 C(8) H(16) 3.56(3) ? . 2_656 C(8) H(17) 2.71(3) ? . 2_656 C(11) H(4) 3.46(2) ? . 2_656 C(12) H(21) 3.52(3) ? . 1_554 C(12) H(33) 3.322 ? . 2_656 C(13) H(8) 3.55(3) ? . 2_646 C(13) H(11) 3.24(4) ? . 2_646 C(14) H(8) 3.57(3) ? . 2_646 C(14) H(10) 3.37(3) ? . 2_646 C(14) H(11) 2.99(4) ? . 2_646 C(14) H(28) 3.521 ? . 1_655 C(15) H(3) 3.37(3) ? . 1_655 C(16) H(3) 3.38(2) ? . 1_655 C(16) H(33) 3.563 ? . 2_657 C(17) H(5) 3.43(3) ? . 1_655 C(17) H(33) 3.097 ? . 2_657 C(18) H(15) 3.32(5) ? . 1_556 C(18) H(33) 2.872 ? . 2_657 C(19) H(15) 3.47(5) ? . 1_556 C(19) H(30) 3.527 ? . 1_655 C(19) H(32) 3.071 ? . 1_655 C(19) H(33) 3.144 ? . 2_657 C(20) H(32) 2.846 ? . 1_655 C(21) H(13) 3.45(4) ? . 2_646 C(21) H(29) 3.505 ? . 2_556 C(22) H(29) 2.989 ? . 2_556 C(22) H(31) 3.048 ? . 2_556 C(23) H(12) 3.55(3) ? . 1_455 C(24) H(26) 2.977 ? . 2_546 C(25) H(14) 3.56(4) ? . 2_646 C(25) H(20) 3.49(3) ? . 2_647 C(25) H(21) 3.39(3) ? . 2_647 C(26) H(22) 3.60(3) ? . 1_455 C(26) H(25) 3.530 ? . 2_546 C(26) H(26) 3.448 ? . 2_546 C(26) H(35) 3.340 ? . 1_455 C(27) H(9) 3.30(3) ? . 2_647 C(27) H(16) 3.42(3) ? . 1_556 C(27) H(20) 3.49(3) ? . 2_647 C(28) H(7) 3.58(4) ? . 2_647 C(28) H(9) 3.08(3) ? . 2_647 C(28) H(15) 3.08(5) ? . 2_646 H(1) Cl(2) 3.26(3) ? . . H(1) O(12) 2.49(3) ? . . H(1) O(13) 2.97(3) ? . . H(1) H(19) 3.47(4) ? . 1_455 H(1) H(27) 3.280 ? . 2_556 H(2) H(13) 2.89(4) ? . 2_646 H(3) O(12) 3.56(3) ? . . H(3) C(15) 3.37(3) ? . 1_455 H(3) C(16) 3.38(2) ? . 1_455 H(3) H(12) 3.40(4) ? . 1_455 H(3) H(19) 2.57(4) ? . 1_455 H(4) C(11) 3.46(2) ? . 2_646 H(4) H(14) 2.63(5) ? . 2_646 H(5) O(12) 3.50(3) ? . . H(5) O(13) 3.55(3) ? . . H(5) C(17) 3.43(3) ? . 1_455 H(5) H(20) 3.29(4) ? . 1_455 H(6) O(11) 2.66(4) ? . 2_547 H(7) C(28) 3.58(4) ? . 2_657 H(7) H(16) 3.38(4) ? . 1_556 H(7) H(31) 3.470 ? . 2_557 H(7) H(33) 3.232 ? . 2_657 H(7) H(34) 3.252 ? . 2_657 H(8) Cl(2) 3.43(2) ? . . H(8) O(10) 3.50(2) ? . 2_657 H(8) O(12) 3.32(2) ? . . H(8) O(13) 2.79(3) ? . . H(8) O(14) 3.43(3) ? . . H(8) C(13) 3.55(3) ? . 2_656 H(8) C(14) 3.57(3) ? . 2_656 H(8) H(16) 3.35(4) ? . 2_656 H(8) H(17) 3.13(4) ? . 2_656 H(8) H(27) 3.391 ? . 2_556 H(8) H(28) 3.143 ? . 2_556 H(8) H(34) 3.170 ? . 2_657 H(9) O(10) 2.83(3) ? . 2_657 H(9) O(13) 3.24(3) ? . . H(9) C(27) 3.30(3) ? . 2_657 H(9) C(28) 3.08(3) ? . 2_657 H(9) H(33) 3.212 ? . 2_657 H(9) H(34) 2.434 ? . 2_657 H(10) Cl(1) 3.01(3) ? . 2_656 H(10) O(7) 3.39(3) ? . 2_656 H(10) C(14) 3.37(3) ? . 2_656 H(10) H(17) 2.49(4) ? . 2_656 H(10) H(28) 3.190 ? . 2_556 H(11) O(7) 2.59(3) ? . 2_656 H(11) O(10) 3.11(3) ? . 2_657 H(11) C(13) 3.24(4) ? . 2_656 H(11) C(14) 2.99(4) ? . 2_656 H(11) H(16) 2.86(5) ? . 2_656 H(11) H(17) 2.24(4) ? . 2_656 H(12) O(2) 3.56(3) ? . 1_655 H(12) O(8) 2.50(3) ? . 1_655 H(12) C(23) 3.55(3) ? . 1_655 H(12) H(3) 3.40(4) ? . 1_655 H(12) H(24) 3.348 ? . 1_655 H(12) H(27) 3.541 ? . 2_656 H(12) H(29) 3.041 ? . 2_656 H(13) Cl(1) 3.55(3) ? . 2_656 H(13) O(3) 3.06(3) ? . 2_656 H(13) O(7) 2.37(3) ? . 2_656 H(13) C(21) 3.45(4) ? . 2_656 H(13) H(2) 2.89(5) ? . 2_656 H(13) H(17) 3.45(4) ? . 2_656 H(13) H(29) 3.521 ? . 2_656 H(14) O(9) 2.58(4) ? . 2_656 H(14) C(4) 3.52(4) ? . 2_656 H(14) C(25) 3.56(4) ? . 2_656 H(14) H(4) 2.63(5) ? . 2_656 H(15) O(9) 3.44(4) ? . 2_656 H(15) O(14) 3.59(5) ? . 2_646 H(15) C(18) 3.32(5) ? . 1_554 H(15) C(19) 3.47(5) ? . 1_554 H(15) C(28) 3.08(5) ? . 2_656 H(15) H(21) 3.08(6) ? . 1_554 H(15) H(22) 3.26(6) ? . 1_554 H(15) H(33) 2.402 ? . 2_656 H(15) H(35) 2.894 ? . 2_656 H(16) O(10) 2.49(3) ? . 1_554 H(16) C(8) 3.56(3) ? . 2_646 H(16) C(27) 3.42(3) ? . 1_554 H(16) H(7) 3.38(4) ? . 1_554 H(16) H(8) 3.35(4) ? . 2_646 H(16) H(11) 2.86(5) ? . 2_646 H(17) C(7) 3.43(3) ? . 2_646 H(17) C(8) 2.71(3) ? . 2_646 H(17) H(8) 3.13(4) ? . 2_646 H(17) H(10) 2.49(4) ? . 2_646 H(17) H(11) 2.24(4) ? . 2_646 H(17) H(13) 3.45(4) ? . 2_646 H(17) H(28) 3.214 ? . 1_655 H(18) Cl(2) 3.50(3) ? . 1_655 H(18) O(7) 3.05(3) ? . 2_656 H(18) O(10) 2.88(3) ? . 2_657 H(18) O(11) 3.35(3) ? . 1_655 H(18) O(12) 2.73(3) ? . 1_655 H(19) O(8) 2.81(2) ? . 1_655 H(19) O(12) 2.43(2) ? . 1_655 H(19) C(3) 3.57(2) ? . 1_655 H(19) H(1) 3.47(4) ? . 1_655 H(19) H(3) 2.57(4) ? . 1_655 H(19) H(27) 3.445 ? . 2_656 H(20) Cl(2) 3.34(3) ? . 1_655 H(20) O(9) 3.28(3) ? . 2_657 H(20) O(10) 3.33(3) ? . 2_657 H(20) O(11) 2.83(3) ? . 1_655 H(20) O(12) 3.11(3) ? . 1_655 H(20) C(25) 3.49(3) ? . 2_657 H(20) C(27) 3.49(3) ? . 2_657 H(20) H(5) 3.29(4) ? . 1_655 H(20) H(30) 3.217 ? . 2_657 H(20) H(33) 3.467 ? . 2_657 H(21) Cl(2) 3.53(4) ? . 2_647 H(21) O(9) 2.53(3) ? . 2_657 H(21) O(11) 3.14(4) ? . 2_647 H(21) O(14) 2.97(4) ? . 2_647 H(21) C(12) 3.52(3) ? . 1_556 H(21) C(25) 3.39(3) ? . 2_657 H(21) H(15) 3.08(6) ? . 1_556 H(21) H(31) 3.542 ? . 2_657 H(21) H(33) 3.313 ? . 2_657 H(22) Cl(2) 3.30(3) ? . 2_647 H(22) O(11) 3.37(3) ? . 2_647 H(22) O(13) 2.69(3) ? . 2_647 H(22) O(14) 3.19(3) ? . 2_647 H(22) C(26) 3.60(3) ? . 1_655 H(22) H(15) 3.26(6) ? . 1_556 H(22) H(30) 3.217 ? . 1_655 H(22) H(32) 3.079 ? . 1_655 H(22) H(33) 3.475 ? . 2_657 H(23) H(32) 2.822 ? . 1_655 H(24) O(9) 3.441 ? . 2_556 H(24) O(14) 2.821 ? . 2_546 H(24) H(12) 3.348 ? . 1_455 H(24) H(29) 3.255 ? . 2_556 H(24) H(31) 3.284 ? . 2_556 H(25) C(26) 3.530 ? . 2_556 H(25) H(31) 2.598 ? . 2_556 H(26) C(24) 2.977 ? . 2_556 H(26) C(26) 3.448 ? . 2_556 H(26) H(28) 3.089 ? . 2_556 H(26) H(29) 2.120 ? . 2_556 H(26) H(31) 2.795 ? . 2_556 H(26) H(32) 3.542 ? . 2_556 H(27) Cl(2) 3.205 ? . 2_546 H(27) O(12) 2.381 ? . 2_546 H(27) O(14) 2.921 ? . 2_546 H(27) H(1) 3.280 ? . 2_546 H(27) H(8) 3.391 ? . 2_546 H(27) H(12) 3.541 ? . 2_646 H(27) H(19) 3.445 ? . 2_646 H(28) Cu(1) 3.514 ? . 1_455 H(28) Cl(1) 2.834 ? . 1_455 H(28) N(2) 3.521 ? . 1_455 H(28) C(14) 3.521 ? . 1_455 H(28) H(8) 3.143 ? . 2_546 H(28) H(10) 3.190 ? . 2_546 H(28) H(17) 3.214 ? . 1_455 H(28) H(26) 3.089 ? . 2_546 H(29) O(2) 2.934 ? . 2_546 H(29) O(12) 3.564 ? . 2_546 H(29) C(21) 3.505 ? . 2_546 H(29) C(22) 2.989 ? . 2_546 H(29) H(12) 3.041 ? . 2_646 H(29) H(13) 3.521 ? . 2_646 H(29) H(24) 3.255 ? . 2_546 H(29) H(26) 2.120 ? . 2_546 H(30) Cl(2) 3.028 ? . 2_547 H(30) O(11) 2.638 ? . 2_547 H(30) O(13) 2.506 ? . 2_547 H(30) C(19) 3.527 ? . 1_455 H(30) H(20) 3.217 ? . 2_647 H(30) H(22) 3.217 ? . 1_455 H(30) H(34) 3.230 ? . 1_455 H(30) H(35) 3.206 ? . 1_455 H(31) C(22) 3.048 ? . 2_546 H(31) H(7) 3.470 ? . 2_547 H(31) H(21) 3.542 ? . 2_647 H(31) H(24) 3.284 ? . 2_546 H(31) H(25) 2.598 ? . 2_546 H(31) H(26) 2.795 ? . 2_546 H(31) H(35) 3.390 ? . 1_455 H(32) N(3) 3.533 ? . 1_455 H(32) C(19) 3.071 ? . 1_455 H(32) C(20) 2.846 ? . 1_455 H(32) H(22) 3.079 ? . 1_455 H(32) H(23) 2.822 ? . 1_455 H(32) H(26) 3.542 ? . 2_546 H(32) H(35) 2.886 ? . 1_455 H(33) C(12) 3.322 ? . 2_646 H(33) C(16) 3.563 ? . 2_647 H(33) C(17) 3.097 ? . 2_647 H(33) C(18) 2.872 ? . 2_647 H(33) C(19) 3.144 ? . 2_647 H(33) H(7) 3.232 ? . 2_647 H(33) H(9) 3.212 ? . 2_647 H(33) H(15) 2.402 ? . 2_646 H(33) H(20) 3.467 ? . 2_647 H(33) H(21) 3.313 ? . 2_647 H(33) H(22) 3.475 ? . 2_647 H(34) O(5) 3.455 ? . 2_647 H(34) O(13) 2.455 ? . 2_647 H(34) C(7) 3.215 ? . 2_647 H(34) H(7) 3.252 ? . 2_647 H(34) H(8) 3.170 ? . 2_647 H(34) H(9) 2.434 ? . 2_647 H(34) H(30) 3.230 ? . 1_655 H(35) O(13) 3.450 ? . 2_647 H(35) C(26) 3.340 ? . 1_655 H(35) H(15) 2.894 ? . 2_646 H(35) H(30) 3.206 ? . 1_655 H(35) H(31) 3.390 ? . 1_655 H(35) H(32) 2.886 ? . 1_655 Cu(1) O(1) 2.4752(19) ? . . Cu(1) O(8) 2.524(2) ? . 1_655 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== data___CusL1Cl-1 _database_code_depnum_ccdc_archive 'CCDC 645068' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C28 H35 Cl2 Cu N3 O13 S ' _chemical_formula_moiety 'C28 H35 Cl2 Cu N3 O13 S ' _chemical_formula_weight 788.11 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2+X,1/2-Y,-Z 3 -X,1/2+Y,1/2-Z 4 1/2-X,-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 8.9194(2) _cell_length_b 12.9185(5) _cell_length_c 29.3079(11) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 3377.01(20) _cell_formula_units_Z 4 _cell_measurement_reflns_used 8538 _cell_measurement_theta_min 1.4 _cell_measurement_theta_max 28.7 _cell_measurement_temperature 173.1 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour blue _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.06 _exptl_crystal_density_diffrn 1.550 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1628.00 _exptl_absorpt_coefficient_mu 0.935 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.764 _exptl_absorpt_correction_T_max 0.945 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 28635 _diffrn_reflns_av_R_equivalents 0.033 _diffrn_reflns_theta_max 28.70 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 28.70 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 39 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8685 _reflns_number_gt 6946 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0372 _refine_ls_wR_factor_ref 0.1041 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 8685 _refine_ls_number_parameters 434 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0484P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0010 _refine_diff_density_max 0.57 _refine_diff_density_min -0.47 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 3811 Friedel Pairs' _refine_ls_abs_structure_Flack -0.003(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cu Cu 0.320 1.265 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu(1) Cu 0.60160(4) 0.61297(3) 0.799166(13) 0.02508(8) Uani 1.00 1 d . . . Cl(1) Cl 0.70175(9) 0.45452(6) 0.79596(3) 0.03562(17) Uani 1.00 1 d . . . Cl(2) Cl 0.52112(10) 0.60603(7) 0.67596(3) 0.03653(17) Uani 1.00 1 d . . . S(1) S 0.75032(8) 0.66517(6) 0.88325(3) 0.02677(15) Uani 1.00 1 d . . . O(1) O 0.6762(2) 0.44329(16) 0.92309(7) 0.0283(4) Uani 1.00 1 d . . . O(2) O 0.7013(2) 0.42218(16) 1.01935(7) 0.0282(4) Uani 1.00 1 d . . . O(3) O 0.5264(2) 0.56591(17) 1.06697(7) 0.0310(5) Uani 1.00 1 d . . . O(4) O 0.6608(2) 0.70890(16) 0.96621(7) 0.0236(4) Uani 1.00 1 d . . . O(5) O 0.5449(2) 0.87881(17) 1.00787(7) 0.0305(4) Uani 1.00 1 d . . . O(6) O 0.9224(2) 0.40666(18) 0.92177(9) 0.0414(6) Uani 1.00 1 d . . . O(7) O 0.4944(3) 0.3230(2) 1.02184(14) 0.0764(11) Uani 1.00 1 d . . . O(8) O 0.6739(3) 0.6474(2) 1.11742(9) 0.0492(7) Uani 1.00 1 d . . . O(9) O 0.7641(3) 0.9533(2) 1.02598(11) 0.0535(7) Uani 1.00 1 d . . . O(10) O 0.4593(3) 0.6014(2) 0.72110(9) 0.0489(6) Uani 1.00 1 d . . . O(11) O 0.6472(3) 0.5392(2) 0.67397(12) 0.0643(8) Uani 1.00 1 d . . . O(12) O 0.4106(4) 0.5716(2) 0.64415(10) 0.0615(8) Uani 1.00 1 d . . . O(13) O 0.5638(4) 0.7103(2) 0.66694(11) 0.0668(9) Uani 1.00 1 d . . . N(1) N 0.5110(2) 0.75921(19) 0.80704(8) 0.0245(5) Uani 1.00 1 d . . . N(2) N 0.4047(3) 0.57222(19) 0.82512(9) 0.0259(5) Uani 1.00 1 d . . . N(3) N 0.7628(3) 0.6884(2) 0.76615(9) 0.0292(5) Uani 1.00 1 d . . . C(1) C 0.6412(3) 0.6293(2) 0.93305(10) 0.0235(6) Uani 1.00 1 d . . . C(2) C 0.7024(3) 0.5291(2) 0.95336(10) 0.0246(6) Uani 1.00 1 d . . . C(3) C 0.6205(3) 0.5049(2) 0.99746(10) 0.0256(6) Uani 1.00 1 d . . . C(4) C 0.6212(3) 0.5959(2) 1.02936(9) 0.0237(5) Uani 1.00 1 d . . . C(5) C 0.5661(3) 0.6939(2) 1.00539(10) 0.0241(6) Uani 1.00 1 d . . . C(6) C 0.5850(3) 0.7896(2) 1.03464(10) 0.0290(6) Uani 1.00 1 d . . . C(7) C 0.6803(3) 0.7953(2) 0.87374(11) 0.0304(7) Uani 1.00 1 d . . . C(8) C 0.5232(3) 0.8002(2) 0.85488(10) 0.0277(6) Uani 1.00 1 d . . . C(9) C 0.3493(3) 0.7440(2) 0.79716(11) 0.0273(6) Uani 1.00 1 d . . . C(10) C 0.2992(3) 0.6464(2) 0.82063(10) 0.0249(6) Uani 1.00 1 d . . . C(11) C 0.1542(3) 0.6307(2) 0.83686(12) 0.0349(7) Uani 1.00 1 d . . . C(12) C 0.1184(4) 0.5396(2) 0.85732(13) 0.0424(8) Uani 1.00 1 d . . . C(13) C 0.2284(4) 0.4645(2) 0.86212(13) 0.0430(8) Uani 1.00 1 d . . . C(14) C 0.3693(4) 0.4827(2) 0.84564(11) 0.0336(7) Uani 1.00 1 d . . . C(15) C 0.5843(3) 0.8284(2) 0.77376(11) 0.0338(7) Uani 1.00 1 d . . . C(16) C 0.7371(3) 0.7904(2) 0.76072(10) 0.0311(7) Uani 1.00 1 d . . . C(17) C 0.8412(4) 0.8544(3) 0.73995(12) 0.0446(9) Uani 1.00 1 d . . . C(18) C 0.9730(4) 0.8104(3) 0.72356(15) 0.0552(11) Uani 1.00 1 d . . . C(19) C 0.9970(4) 0.7057(3) 0.72821(14) 0.0502(10) Uani 1.00 1 d . . . C(20) C 0.8907(3) 0.6467(3) 0.74980(11) 0.0387(8) Uani 1.00 1 d . . . C(21) C 0.7962(3) 0.3814(2) 0.91331(10) 0.0301(6) Uani 1.00 1 d . . . C(22) C 0.7470(5) 0.2830(2) 0.89216(13) 0.0455(9) Uani 1.00 1 d . . . C(23) C 0.6237(4) 0.3348(2) 1.03005(13) 0.0396(8) Uani 1.00 1 d . . . C(24) C 0.7228(5) 0.2611(3) 1.05463(16) 0.0551(11) Uani 1.00 1 d . . . C(25) C 0.5768(4) 0.5860(2) 1.10979(11) 0.0347(7) Uani 1.00 1 d . . . C(26) C 0.4970(5) 0.5222(3) 1.14411(13) 0.0501(10) Uani 1.00 1 d . . . C(27) C 0.6495(3) 0.9556(2) 1.00524(13) 0.0355(7) Uani 1.00 1 d . . . C(28) C 0.5998(5) 1.0396(2) 0.97394(13) 0.0458(9) Uani 1.00 1 d . . . H(1) H 0.5329 0.6215 0.9249 0.028 Uiso 1.00 1 c R . . H(2) H 0.8122 0.5363 0.9594 0.030 Uiso 1.00 1 c R . . H(3) H 0.5152 0.4830 0.9909 0.031 Uiso 1.00 1 c R . . H(4) H 0.7255 0.6075 1.0408 0.028 Uiso 1.00 1 c R . . H(5) H 0.4591 0.6859 0.9958 0.029 Uiso 1.00 1 c R . . H(6) H 0.5197 0.7850 1.0619 0.035 Uiso 1.00 1 c R . . H(7) H 0.6903 0.7954 1.0450 0.035 Uiso 1.00 1 c R . . H(8) H 0.6830 0.8335 0.9030 0.037 Uiso 1.00 1 c R . . H(9) H 0.7486 0.8312 0.8523 0.037 Uiso 1.00 1 c R . . H(10) H 0.4558 0.7598 0.8750 0.033 Uiso 1.00 1 c R . . H(11) H 0.4887 0.8731 0.8553 0.033 Uiso 1.00 1 c R . . H(12) H 0.3332 0.7380 0.7638 0.033 Uiso 1.00 1 c R . . H(13) H 0.2907 0.8038 0.8085 0.033 Uiso 1.00 1 c R . . H(14) H 0.0807 0.6834 0.8336 0.042 Uiso 1.00 1 c R . . H(15) H 0.0195 0.5275 0.8682 0.051 Uiso 1.00 1 c R . . H(16) H 0.2059 0.4008 0.8768 0.052 Uiso 1.00 1 c R . . H(17) H 0.4440 0.4308 0.8488 0.040 Uiso 1.00 1 c R . . H(18) H 0.5930 0.8986 0.7871 0.041 Uiso 1.00 1 c R . . H(19) H 0.5211 0.8334 0.7461 0.041 Uiso 1.00 1 c R . . H(20) H 0.8231 0.9265 0.7370 0.053 Uiso 1.00 1 c R . . H(21) H 1.0463 0.8525 0.7092 0.066 Uiso 1.00 1 c R . . H(22) H 1.0858 0.6748 0.7166 0.060 Uiso 1.00 1 c R . . H(23) H 0.9076 0.5746 0.7533 0.046 Uiso 1.00 1 c R . . H(24) H 0.7288 0.2314 0.9161 0.055 Uiso 1.00 1 c R . . H(25) H 0.8253 0.2577 0.8715 0.055 Uiso 1.00 1 c R . . H(26) H 0.6544 0.2947 0.8749 0.055 Uiso 1.00 1 c R . . H(27) H 0.7735 0.2163 1.0325 0.066 Uiso 1.00 1 c R . . H(28) H 0.6625 0.2187 1.0754 0.066 Uiso 1.00 1 c R . . H(29) H 0.7977 0.2998 1.0722 0.066 Uiso 1.00 1 c R . . H(30) H 0.4074 0.5592 1.1546 0.060 Uiso 1.00 1 c R . . H(31) H 0.5634 0.5090 1.1701 0.060 Uiso 1.00 1 c R . . H(32) H 0.4672 0.4562 1.1303 0.060 Uiso 1.00 1 c R . . H(33) H 0.6339 1.0244 0.9429 0.055 Uiso 1.00 1 c R . . H(34) H 0.6426 1.1057 0.9840 0.055 Uiso 1.00 1 c R . . H(35) H 0.4901 1.0441 0.9744 0.055 Uiso 1.00 1 c R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu(1) 0.02229(16) 0.02421(18) 0.02873(17) 0.00214(15) 0.00288(15) 0.00138(17) Cl(1) 0.0343(3) 0.0308(4) 0.0418(4) 0.0121(3) -0.0010(3) -0.0026(3) Cl(2) 0.0499(4) 0.0297(4) 0.0300(3) -0.0005(4) -0.0052(3) -0.0025(3) S(1) 0.0236(3) 0.0337(4) 0.0230(3) 0.0005(3) 0.0009(2) 0.0014(3) O(1) 0.0295(11) 0.0266(11) 0.0289(11) 0.0009(9) -0.0033(9) -0.0057(9) O(2) 0.0303(11) 0.0216(10) 0.0326(11) 0.0005(8) -0.0024(9) 0.0058(9) O(3) 0.0337(11) 0.0355(12) 0.0239(10) -0.0029(10) 0.0047(9) 0.0015(9) O(4) 0.0267(10) 0.0229(10) 0.0211(10) -0.0016(8) 0.0037(8) -0.0014(8) O(5) 0.0336(11) 0.0224(10) 0.0355(11) 0.0009(9) 0.0011(9) 0.0003(9) O(6) 0.0345(13) 0.0338(13) 0.0561(15) 0.0065(10) 0.0090(11) -0.0009(11) O(7) 0.0577(19) 0.0573(19) 0.114(2) -0.0275(16) -0.028(2) 0.0383(19) O(8) 0.0660(18) 0.0496(16) 0.0321(13) -0.0008(14) -0.0160(13) -0.0024(12) O(9) 0.0298(13) 0.0503(16) 0.081(2) -0.0072(12) 0.0025(14) 0.0185(15) O(10) 0.0532(15) 0.0574(16) 0.0361(13) 0.0051(15) 0.0016(11) -0.0053(13) O(11) 0.0538(18) 0.064(2) 0.075(2) 0.0180(15) 0.0035(16) -0.0213(17) O(12) 0.088(2) 0.0488(16) 0.0478(16) -0.0051(16) -0.0306(17) -0.0062(13) O(13) 0.101(2) 0.0392(16) 0.0607(19) -0.0225(17) -0.0177(18) 0.0081(14) N(1) 0.0262(12) 0.0249(12) 0.0224(12) 0.0016(10) 0.0013(9) 0.0015(10) N(2) 0.0260(12) 0.0271(12) 0.0247(11) 0.0019(11) 0.0029(10) 0.0046(10) N(3) 0.0261(13) 0.0379(15) 0.0235(12) -0.0061(12) 0.0012(10) -0.0010(11) C(1) 0.0232(13) 0.0245(15) 0.0229(13) -0.0029(11) 0.0001(10) -0.0002(11) C(2) 0.0235(13) 0.0231(15) 0.0272(15) 0.0003(12) -0.0014(11) -0.0029(12) C(3) 0.0252(15) 0.0244(14) 0.0272(14) 0.0006(12) -0.0016(12) 0.0019(12) C(4) 0.0242(13) 0.0248(15) 0.0221(12) -0.0019(12) 0.0030(10) 0.0004(11) C(5) 0.0232(14) 0.0262(15) 0.0228(14) 0.0017(11) 0.0033(10) -0.0026(12) C(6) 0.0343(17) 0.0259(16) 0.0267(14) 0.0034(13) 0.0050(13) -0.0018(12) C(7) 0.0381(17) 0.0268(16) 0.0264(15) -0.0075(14) -0.0018(13) 0.0029(13) C(8) 0.0356(16) 0.0211(15) 0.0264(14) 0.0015(13) 0.0019(13) 0.0001(12) C(9) 0.0267(13) 0.0272(15) 0.0280(14) 0.0058(11) -0.0024(12) 0.0028(13) C(10) 0.0246(13) 0.0273(15) 0.0227(13) 0.0030(12) -0.0008(11) -0.0018(12) C(11) 0.0277(15) 0.0374(19) 0.0396(17) 0.0026(14) 0.0069(13) 0.0004(15) C(12) 0.0341(18) 0.045(2) 0.048(2) -0.0068(17) 0.0159(16) -0.0006(17) C(13) 0.046(2) 0.040(2) 0.043(2) -0.0086(17) 0.0078(17) 0.0083(17) C(14) 0.0398(19) 0.0275(17) 0.0333(17) 0.0024(14) 0.0027(14) 0.0055(13) C(15) 0.0414(19) 0.0275(16) 0.0324(16) -0.0040(15) 0.0022(15) 0.0114(13) C(16) 0.0334(16) 0.0379(18) 0.0219(14) -0.0106(15) -0.0024(12) 0.0017(13) C(17) 0.050(2) 0.049(2) 0.0353(18) -0.0240(18) 0.0010(16) 0.0014(16) C(18) 0.036(2) 0.081(3) 0.048(2) -0.029(2) 0.0070(17) -0.002(2) C(19) 0.0290(17) 0.076(3) 0.046(2) -0.0136(19) 0.0076(16) -0.009(2) C(20) 0.0257(14) 0.057(2) 0.0334(16) -0.0046(16) 0.0026(14) -0.0081(16) C(21) 0.0405(17) 0.0232(15) 0.0265(14) 0.0069(15) 0.0046(12) 0.0037(13) C(22) 0.068(2) 0.0275(18) 0.041(2) 0.0081(18) -0.0009(19) -0.0025(15) C(23) 0.045(2) 0.0285(18) 0.046(2) -0.0052(16) -0.0033(17) 0.0099(15) C(24) 0.061(2) 0.037(2) 0.067(2) -0.004(2) -0.008(2) 0.020(2) C(25) 0.046(2) 0.0352(18) 0.0233(15) 0.0126(15) -0.0009(13) 0.0001(13) C(26) 0.065(2) 0.053(2) 0.0326(18) 0.018(2) 0.0118(18) 0.0159(17) C(27) 0.0318(17) 0.0308(17) 0.0439(19) 0.0019(14) 0.0158(15) 0.0002(15) C(28) 0.056(2) 0.0330(18) 0.048(2) 0.0040(19) 0.015(2) 0.0087(16) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement SHELXL _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Cu(1) Cl(1) 2.2353(8) yes . . Cu(1) N(1) 2.068(2) yes . . Cu(1) N(2) 1.985(2) yes . . Cu(1) N(3) 1.988(2) yes . . Cl(2) O(10) 1.435(2) yes . . Cl(2) O(11) 1.419(3) yes . . Cl(2) O(12) 1.428(3) yes . . Cl(2) O(13) 1.424(2) yes . . S(1) C(1) 1.814(3) yes . . S(1) C(7) 1.815(3) yes . . O(1) C(2) 1.439(3) yes . . O(1) C(21) 1.367(3) yes . . O(2) C(3) 1.440(3) yes . . O(2) C(23) 1.361(4) yes . . O(3) C(4) 1.442(3) yes . . O(3) C(25) 1.358(3) yes . . O(4) C(1) 1.426(3) yes . . O(4) C(5) 1.439(3) yes . . O(5) C(6) 1.439(3) yes . . O(5) C(27) 1.363(4) yes . . O(6) C(21) 1.197(4) yes . . O(7) C(23) 1.187(5) yes . . O(8) C(25) 1.195(4) yes . . O(9) C(27) 1.190(4) yes . . N(1) C(8) 1.503(3) yes . . N(1) C(9) 1.484(3) yes . . N(1) C(15) 1.476(4) yes . . N(2) C(10) 1.349(3) yes . . N(2) C(14) 1.341(4) yes . . N(3) C(16) 1.346(4) yes . . N(3) C(20) 1.350(4) yes . . C(1) C(2) 1.525(4) yes . . C(2) C(3) 1.517(4) yes . . C(3) C(4) 1.502(4) yes . . C(4) C(5) 1.529(4) yes . . C(5) C(6) 1.514(4) yes . . C(7) C(8) 1.508(4) yes . . C(9) C(10) 1.504(4) yes . . C(10) C(11) 1.393(4) yes . . C(11) C(12) 1.359(5) yes . . C(12) C(13) 1.387(5) yes . . C(13) C(14) 1.367(5) yes . . C(15) C(16) 1.498(4) yes . . C(16) C(17) 1.385(5) yes . . C(17) C(18) 1.391(5) yes . . C(18) C(19) 1.375(6) yes . . C(19) C(20) 1.371(5) yes . . C(21) C(22) 1.481(4) yes . . C(23) C(24) 1.485(5) yes . . C(25) C(26) 1.483(5) yes . . C(27) C(28) 1.489(5) yes . . C(1) H(1) 1.000 no . . C(2) H(2) 1.000 no . . C(3) H(3) 1.000 no . . C(4) H(4) 1.000 no . . C(5) H(5) 1.000 no . . C(6) H(6) 0.990 no . . C(6) H(7) 0.990 no . . C(7) H(8) 0.990 no . . C(7) H(9) 0.990 no . . C(8) H(10) 0.990 no . . C(8) H(11) 0.990 no . . C(9) H(12) 0.990 no . . C(9) H(13) 0.990 no . . C(11) H(14) 0.950 no . . C(12) H(15) 0.950 no . . C(13) H(16) 0.950 no . . C(14) H(17) 0.950 no . . C(15) H(18) 0.990 no . . C(15) H(19) 0.990 no . . C(17) H(20) 0.950 no . . C(18) H(21) 0.950 no . . C(19) H(22) 0.950 no . . C(20) H(23) 0.950 no . . C(22) H(24) 0.980 no . . C(22) H(25) 0.980 no . . C(22) H(26) 0.980 no . . C(24) H(27) 0.980 no . . C(24) H(28) 0.980 no . . C(24) H(29) 0.980 no . . C(26) H(30) 0.980 no . . C(26) H(31) 0.980 no . . C(26) H(32) 0.980 no . . C(28) H(33) 0.980 no . . C(28) H(34) 0.980 no . . C(28) H(35) 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Cl(1) Cu(1) N(1) 175.98(7) yes . . . Cl(1) Cu(1) N(2) 97.29(7) yes . . . Cl(1) Cu(1) N(3) 98.02(8) yes . . . N(1) Cu(1) N(2) 81.58(9) yes . . . N(1) Cu(1) N(3) 83.64(10) yes . . . N(2) Cu(1) N(3) 162.99(10) yes . . . O(10) Cl(2) O(11) 108.47(18) yes . . . O(10) Cl(2) O(12) 108.89(18) yes . . . O(10) Cl(2) O(13) 108.28(18) yes . . . O(11) Cl(2) O(12) 109.27(19) yes . . . O(11) Cl(2) O(13) 110.9(2) yes . . . O(12) Cl(2) O(13) 110.99(19) yes . . . C(1) S(1) C(7) 100.13(14) yes . . . C(2) O(1) C(21) 116.9(2) yes . . . C(3) O(2) C(23) 117.6(2) yes . . . C(4) O(3) C(25) 117.4(2) yes . . . C(1) O(4) C(5) 112.0(2) yes . . . C(6) O(5) C(27) 116.3(2) yes . . . Cu(1) N(1) C(8) 113.44(17) yes . . . Cu(1) N(1) C(9) 103.71(17) yes . . . Cu(1) N(1) C(15) 107.84(18) yes . . . C(8) N(1) C(9) 107.4(2) yes . . . C(8) N(1) C(15) 111.8(2) yes . . . C(9) N(1) C(15) 112.5(2) yes . . . Cu(1) N(2) C(10) 113.04(19) yes . . . Cu(1) N(2) C(14) 127.5(2) yes . . . C(10) N(2) C(14) 119.5(2) yes . . . Cu(1) N(3) C(16) 114.5(2) yes . . . Cu(1) N(3) C(20) 126.0(2) yes . . . C(16) N(3) C(20) 119.5(2) yes . . . S(1) C(1) O(4) 107.35(18) yes . . . S(1) C(1) C(2) 109.83(19) yes . . . O(4) C(1) C(2) 107.6(2) yes . . . O(1) C(2) C(1) 110.8(2) yes . . . O(1) C(2) C(3) 106.8(2) yes . . . C(1) C(2) C(3) 109.6(2) yes . . . O(2) C(3) C(2) 107.0(2) yes . . . O(2) C(3) C(4) 107.5(2) yes . . . C(2) C(3) C(4) 111.5(2) yes . . . O(3) C(4) C(3) 105.2(2) yes . . . O(3) C(4) C(5) 112.7(2) yes . . . C(3) C(4) C(5) 111.1(2) yes . . . O(4) C(5) C(4) 106.8(2) yes . . . O(4) C(5) C(6) 106.1(2) yes . . . C(4) C(5) C(6) 112.3(2) yes . . . O(5) C(6) C(5) 108.5(2) yes . . . S(1) C(7) C(8) 114.5(2) yes . . . N(1) C(8) C(7) 113.3(2) yes . . . N(1) C(9) C(10) 108.1(2) yes . . . N(2) C(10) C(9) 115.6(2) yes . . . N(2) C(10) C(11) 120.7(2) yes . . . C(9) C(10) C(11) 123.7(2) yes . . . C(10) C(11) C(12) 119.7(3) yes . . . C(11) C(12) C(13) 118.9(3) yes . . . C(12) C(13) C(14) 119.6(3) yes . . . N(2) C(14) C(13) 121.6(3) yes . . . N(1) C(15) C(16) 111.9(2) yes . . . N(3) C(16) C(15) 116.5(2) yes . . . N(3) C(16) C(17) 121.5(3) yes . . . C(15) C(16) C(17) 121.7(3) yes . . . C(16) C(17) C(18) 118.3(3) yes . . . C(17) C(18) C(19) 119.9(3) yes . . . C(18) C(19) C(20) 119.0(3) yes . . . N(3) C(20) C(19) 121.7(3) yes . . . O(1) C(21) O(6) 122.2(2) yes . . . O(1) C(21) C(22) 111.0(2) yes . . . O(6) C(21) C(22) 126.8(3) yes . . . O(2) C(23) O(7) 123.6(3) yes . . . O(2) C(23) C(24) 109.9(3) yes . . . O(7) C(23) C(24) 126.4(3) yes . . . O(3) C(25) O(8) 122.6(3) yes . . . O(3) C(25) C(26) 111.2(2) yes . . . O(8) C(25) C(26) 126.2(3) yes . . . O(5) C(27) O(9) 122.7(3) yes . . . O(5) C(27) C(28) 111.2(2) yes . . . O(9) C(27) C(28) 126.1(3) yes . . . S(1) C(1) H(1) 110.6 no . . . O(4) C(1) H(1) 110.6 no . . . C(2) C(1) H(1) 110.7 no . . . O(1) C(2) H(2) 109.9 no . . . C(1) C(2) H(2) 109.9 no . . . C(3) C(2) H(2) 109.9 no . . . O(2) C(3) H(3) 110.2 no . . . C(2) C(3) H(3) 110.2 no . . . C(4) C(3) H(3) 110.2 no . . . O(3) C(4) H(4) 109.2 no . . . C(3) C(4) H(4) 109.2 no . . . C(5) C(4) H(4) 109.2 no . . . O(4) C(5) H(5) 110.5 no . . . C(4) C(5) H(5) 110.5 no . . . C(6) C(5) H(5) 110.5 no . . . O(5) C(6) H(6) 110.0 no . . . O(5) C(6) H(7) 110.0 no . . . C(5) C(6) H(6) 110.0 no . . . C(5) C(6) H(7) 110.0 no . . . H(6) C(6) H(7) 108.4 no . . . S(1) C(7) H(8) 108.6 no . . . S(1) C(7) H(9) 108.6 no . . . C(8) C(7) H(8) 108.6 no . . . C(8) C(7) H(9) 108.6 no . . . H(8) C(7) H(9) 107.6 no . . . N(1) C(8) H(10) 108.9 no . . . N(1) C(8) H(11) 108.9 no . . . C(7) C(8) H(10) 108.9 no . . . C(7) C(8) H(11) 108.9 no . . . H(10) C(8) H(11) 107.7 no . . . N(1) C(9) H(12) 110.1 no . . . N(1) C(9) H(13) 110.1 no . . . C(10) C(9) H(12) 110.1 no . . . C(10) C(9) H(13) 110.1 no . . . H(12) C(9) H(13) 108.4 no . . . C(10) C(11) H(14) 120.2 no . . . C(12) C(11) H(14) 120.2 no . . . C(11) C(12) H(15) 120.5 no . . . C(13) C(12) H(15) 120.5 no . . . C(12) C(13) H(16) 120.2 no . . . C(14) C(13) H(16) 120.2 no . . . N(2) C(14) H(17) 119.2 no . . . C(13) C(14) H(17) 119.2 no . . . N(1) C(15) H(18) 109.2 no . . . N(1) C(15) H(19) 109.2 no . . . C(16) C(15) H(18) 109.2 no . . . C(16) C(15) H(19) 109.2 no . . . H(18) C(15) H(19) 107.9 no . . . C(16) C(17) H(20) 120.8 no . . . C(18) C(17) H(20) 120.9 no . . . C(17) C(18) H(21) 120.0 no . . . C(19) C(18) H(21) 120.0 no . . . C(18) C(19) H(22) 120.5 no . . . C(20) C(19) H(22) 120.5 no . . . N(3) C(20) H(23) 119.1 no . . . C(19) C(20) H(23) 119.1 no . . . C(21) C(22) H(24) 109.5 no . . . C(21) C(22) H(25) 109.5 no . . . C(21) C(22) H(26) 109.5 no . . . H(24) C(22) H(25) 109.5 no . . . H(24) C(22) H(26) 109.5 no . . . H(25) C(22) H(26) 109.5 no . . . C(23) C(24) H(27) 109.5 no . . . C(23) C(24) H(28) 109.5 no . . . C(23) C(24) H(29) 109.5 no . . . H(27) C(24) H(28) 109.5 no . . . H(27) C(24) H(29) 109.5 no . . . H(28) C(24) H(29) 109.5 no . . . C(25) C(26) H(30) 109.5 no . . . C(25) C(26) H(31) 109.5 no . . . C(25) C(26) H(32) 109.5 no . . . H(30) C(26) H(31) 109.5 no . . . H(30) C(26) H(32) 109.5 no . . . H(31) C(26) H(32) 109.5 no . . . C(27) C(28) H(33) 109.5 no . . . C(27) C(28) H(34) 109.5 no . . . C(27) C(28) H(35) 109.5 no . . . H(33) C(28) H(34) 109.5 no . . . H(33) C(28) H(35) 109.5 no . . . H(34) C(28) H(35) 109.5 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Cl(1) Cu(1) N(1) C(8) 7.1(11) ? . . . . Cl(1) Cu(1) N(1) C(9) -109.1(10) ? . . . . Cl(1) Cu(1) N(1) C(15) 131.5(9) ? . . . . Cl(1) Cu(1) N(2) C(10) -163.48(19) ? . . . . Cl(1) Cu(1) N(2) C(14) 16.7(2) ? . . . . Cl(1) Cu(1) N(3) C(16) 178.7(2) ? . . . . Cl(1) Cu(1) N(3) C(20) -1.7(2) ? . . . . N(1) Cu(1) N(2) C(10) 20.4(2) ? . . . . N(1) Cu(1) N(2) C(14) -159.4(2) ? . . . . N(2) Cu(1) N(1) C(8) 81.0(2) ? . . . . N(2) Cu(1) N(1) C(9) -35.18(18) ? . . . . N(2) Cu(1) N(1) C(15) -154.6(2) ? . . . . N(1) Cu(1) N(3) C(16) -5.0(2) ? . . . . N(1) Cu(1) N(3) C(20) 174.6(2) ? . . . . N(3) Cu(1) N(1) C(8) -107.4(2) ? . . . . N(3) Cu(1) N(1) C(9) 136.38(18) ? . . . . N(3) Cu(1) N(1) C(15) 16.94(19) ? . . . . N(2) Cu(1) N(3) C(16) 24.8(5) ? . . . . N(2) Cu(1) N(3) C(20) -155.7(3) ? . . . . N(3) Cu(1) N(2) C(10) -9.5(4) ? . . . . N(3) Cu(1) N(2) C(14) 170.7(3) ? . . . . C(1) S(1) C(7) C(8) -72.7(2) ? . . . . C(7) S(1) C(1) O(4) -52.3(2) ? . . . . C(7) S(1) C(1) C(2) -169.0(2) ? . . . . C(2) O(1) C(21) O(6) -14.1(4) ? . . . . C(2) O(1) C(21) C(22) 165.4(2) ? . . . . C(21) O(1) C(2) C(1) 129.8(2) ? . . . . C(21) O(1) C(2) C(3) -110.9(2) ? . . . . C(3) O(2) C(23) O(7) 0.9(5) ? . . . . C(3) O(2) C(23) C(24) -176.8(2) ? . . . . C(23) O(2) C(3) C(2) -124.3(2) ? . . . . C(23) O(2) C(3) C(4) 115.8(2) ? . . . . C(4) O(3) C(25) O(8) 18.6(4) ? . . . . C(4) O(3) C(25) C(26) -161.1(2) ? . . . . C(25) O(3) C(4) C(3) 134.9(2) ? . . . . C(25) O(3) C(4) C(5) -103.8(2) ? . . . . C(1) O(4) C(5) C(4) 66.5(2) ? . . . . C(1) O(4) C(5) C(6) -173.5(2) ? . . . . C(5) O(4) C(1) S(1) 173.73(18) ? . . . . C(5) O(4) C(1) C(2) -68.1(2) ? . . . . C(6) O(5) C(27) O(9) -4.6(4) ? . . . . C(6) O(5) C(27) C(28) 175.7(2) ? . . . . C(27) O(5) C(6) C(5) -125.8(2) ? . . . . Cu(1) N(1) C(8) C(7) 52.1(2) ? . . . . Cu(1) N(1) C(9) C(10) 43.3(2) ? . . . . Cu(1) N(1) C(15) C(16) -25.4(2) ? . . . . C(8) N(1) C(9) C(10) -77.1(2) ? . . . . C(9) N(1) C(8) C(7) 166.1(2) ? . . . . C(8) N(1) C(15) C(16) 100.0(2) ? . . . . C(15) N(1) C(8) C(7) -70.1(3) ? . . . . C(9) N(1) C(15) C(16) -139.1(2) ? . . . . C(15) N(1) C(9) C(10) 159.5(2) ? . . . . Cu(1) N(2) C(10) C(9) 0.2(3) ? . . . . Cu(1) N(2) C(10) C(11) 179.8(2) ? . . . . Cu(1) N(2) C(14) C(13) 180.0(2) ? . . . . C(10) N(2) C(14) C(13) 0.2(4) ? . . . . C(14) N(2) C(10) C(9) -180.0(2) ? . . . . C(14) N(2) C(10) C(11) -0.3(4) ? . . . . Cu(1) N(3) C(16) C(15) -8.7(3) ? . . . . Cu(1) N(3) C(16) C(17) 177.5(2) ? . . . . Cu(1) N(3) C(20) C(19) -178.6(2) ? . . . . C(16) N(3) C(20) C(19) 0.9(4) ? . . . . C(20) N(3) C(16) C(15) 171.7(2) ? . . . . C(20) N(3) C(16) C(17) -2.0(4) ? . . . . S(1) C(1) C(2) O(1) -67.8(2) ? . . . . S(1) C(1) C(2) C(3) 174.6(2) ? . . . . O(4) C(1) C(2) O(1) 175.6(2) ? . . . . O(4) C(1) C(2) C(3) 58.1(2) ? . . . . O(1) C(2) C(3) O(2) 70.9(2) ? . . . . O(1) C(2) C(3) C(4) -171.8(2) ? . . . . C(1) C(2) C(3) O(2) -169.1(2) ? . . . . C(1) C(2) C(3) C(4) -51.7(3) ? . . . . O(2) C(3) C(4) O(3) -69.3(2) ? . . . . O(2) C(3) C(4) C(5) 168.5(2) ? . . . . C(2) C(3) C(4) O(3) 173.8(2) ? . . . . C(2) C(3) C(4) C(5) 51.5(3) ? . . . . O(3) C(4) C(5) O(4) -174.3(2) ? . . . . O(3) C(4) C(5) C(6) 69.8(3) ? . . . . C(3) C(4) C(5) O(4) -56.5(2) ? . . . . C(3) C(4) C(5) C(6) -172.3(2) ? . . . . O(4) C(5) C(6) O(5) 57.8(2) ? . . . . C(4) C(5) C(6) O(5) 174.2(2) ? . . . . S(1) C(7) C(8) N(1) -67.3(3) ? . . . . N(1) C(9) C(10) N(2) -30.7(3) ? . . . . N(1) C(9) C(10) C(11) 149.7(2) ? . . . . N(2) C(10) C(11) C(12) -0.2(4) ? . . . . C(9) C(10) C(11) C(12) 179.4(3) ? . . . . C(10) C(11) C(12) C(13) 0.9(5) ? . . . . C(11) C(12) C(13) C(14) -1.0(5) ? . . . . C(12) C(13) C(14) N(2) 0.5(5) ? . . . . N(1) C(15) C(16) N(3) 23.6(3) ? . . . . N(1) C(15) C(16) C(17) -162.7(2) ? . . . . N(3) C(16) C(17) C(18) 1.6(5) ? . . . . C(15) C(16) C(17) C(18) -171.8(3) ? . . . . C(16) C(17) C(18) C(19) 0.0(5) ? . . . . C(17) C(18) C(19) C(20) -1.1(6) ? . . . . C(18) C(19) C(20) N(3) 0.7(5) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Cu(1) O(10) 2.621(2) ? . . Cl(1) C(18) 3.495(4) ? . 3_746 Cl(2) N(3) 3.573(2) ? . . O(2) C(28) 3.594(5) ? . 2_567 O(3) O(9) 3.600(3) ? . 2_467 O(5) C(2) 3.470(3) ? . 2_467 O(6) O(7) 3.457(4) ? . 2_557 O(6) C(12) 3.094(4) ? . 1_655 O(6) C(13) 3.326(4) ? . 1_655 O(6) C(24) 3.515(5) ? . 2_557 O(6) C(27) 3.442(4) ? . 2_567 O(6) C(28) 3.511(4) ? . 2_567 O(7) O(6) 3.457(4) ? . 2_457 O(7) C(24) 3.475(5) ? . 2_457 O(8) O(11) 3.332(4) ? . 4_665 O(8) C(8) 3.290(4) ? . 2_567 O(8) C(9) 3.269(4) ? . 2_567 O(8) C(10) 3.413(4) ? . 2_567 O(8) C(11) 3.170(4) ? . 2_567 O(9) O(3) 3.600(3) ? . 2_567 O(9) C(3) 3.297(4) ? . 2_567 O(9) C(5) 3.423(4) ? . 2_567 O(9) C(13) 3.462(4) ? . 2_567 O(10) Cu(1) 2.621(2) ? . . O(10) N(1) 3.273(3) ? . . O(10) N(2) 3.110(3) ? . . O(10) N(3) 3.215(3) ? . . O(10) C(9) 3.054(4) ? . . O(10) C(10) 3.300(3) ? . . O(10) C(15) 3.497(4) ? . . O(10) C(15) 3.551(4) ? . 3_646 O(11) O(8) 3.332(4) ? . 4_664 O(11) N(3) 3.475(4) ? . . O(11) C(8) 3.543(4) ? . 3_646 O(11) C(20) 3.404(4) ? . . O(11) C(25) 3.494(4) ? . 4_664 O(11) C(26) 3.386(5) ? . 4_664 O(12) C(8) 3.554(4) ? . 3_646 O(12) C(22) 3.251(4) ? . 3_656 O(12) C(28) 3.487(4) ? . 3_646 O(13) N(3) 3.418(4) ? . . O(13) C(14) 3.589(4) ? . 3_656 O(13) C(15) 3.488(4) ? . . O(13) C(16) 3.319(4) ? . . O(13) C(22) 3.401(5) ? . 3_656 N(1) O(10) 3.273(3) ? . . N(2) O(10) 3.110(3) ? . . N(3) Cl(2) 3.573(2) ? . . N(3) O(10) 3.215(3) ? . . N(3) O(11) 3.475(4) ? . . N(3) O(13) 3.418(4) ? . . C(2) O(5) 3.470(3) ? . 2_567 C(3) O(9) 3.297(4) ? . 2_467 C(5) O(9) 3.423(4) ? . 2_467 C(8) O(8) 3.290(4) ? . 2_467 C(8) O(11) 3.543(4) ? . 3_656 C(8) O(12) 3.554(4) ? . 3_656 C(9) O(8) 3.269(4) ? . 2_467 C(9) O(10) 3.054(4) ? . . C(10) O(8) 3.413(4) ? . 2_467 C(10) O(10) 3.300(3) ? . . C(11) O(8) 3.170(4) ? . 2_467 C(11) C(20) 3.475(4) ? . 1_455 C(12) O(6) 3.094(4) ? . 1_455 C(13) O(6) 3.326(4) ? . 1_455 C(13) O(9) 3.462(4) ? . 2_467 C(13) C(17) 3.370(5) ? . 3_646 C(14) O(13) 3.589(4) ? . 3_646 C(14) C(17) 3.545(5) ? . 3_646 C(15) O(10) 3.497(4) ? . . C(15) O(10) 3.551(4) ? . 3_656 C(15) O(13) 3.488(4) ? . . C(16) O(13) 3.319(4) ? . . C(17) C(13) 3.370(5) ? . 3_656 C(17) C(14) 3.545(5) ? . 3_656 C(18) Cl(1) 3.495(4) ? . 3_756 C(20) O(11) 3.404(4) ? . . C(20) C(11) 3.475(4) ? . 1_655 C(22) O(12) 3.251(4) ? . 3_646 C(22) O(13) 3.401(5) ? . 3_646 C(24) O(6) 3.515(5) ? . 2_457 C(24) O(7) 3.475(5) ? . 2_557 C(25) O(11) 3.494(4) ? . 4_665 C(26) O(11) 3.386(5) ? . 4_665 C(27) O(6) 3.442(4) ? . 2_467 C(28) O(2) 3.594(5) ? . 2_467 C(28) O(6) 3.511(4) ? . 2_467 C(28) O(12) 3.487(4) ? . 3_656 Cl(1) H(12) 3.315 ? . 3_646 Cl(1) H(19) 2.814 ? . 3_646 Cl(1) H(21) 2.609 ? . 3_746 Cl(2) H(11) 3.147 ? . 3_646 Cl(2) H(12) 3.514 ? . . Cl(2) H(18) 3.064 ? . 3_646 Cl(2) H(19) 3.584 ? . . Cl(2) H(26) 3.258 ? . 3_656 S(1) H(6) 2.962 ? . 2_567 S(1) H(14) 3.294 ? . 1_655 S(1) H(15) 3.020 ? . 1_655 O(2) H(35) 2.619 ? . 2_567 O(3) H(8) 3.442 ? . 2_467 O(4) H(5) 3.189 ? . 2_567 O(4) H(6) 3.307 ? . 2_567 O(5) H(2) 2.536 ? . 2_467 O(5) H(4) 3.191 ? . 2_467 O(6) H(15) 2.378 ? . 1_655 O(6) H(16) 2.853 ? . 1_655 O(6) H(28) 2.686 ? . 2_557 O(6) H(34) 3.393 ? . 2_567 O(6) H(35) 3.168 ? . 2_567 O(7) H(24) 3.070 ? . 2_457 O(7) H(27) 2.584 ? . 2_457 O(7) H(34) 3.296 ? . 1_545 O(7) H(34) 3.275 ? . 2_467 O(8) H(10) 2.795 ? . 2_567 O(8) H(11) 2.932 ? . 2_567 O(8) H(13) 2.489 ? . 2_567 O(8) H(14) 2.744 ? . 2_567 O(9) H(1) 2.958 ? . 2_567 O(9) H(3) 2.437 ? . 2_567 O(9) H(5) 2.582 ? . 2_567 O(9) H(16) 3.456 ? . 2_567 O(9) H(27) 3.403 ? . 1_565 O(10) H(12) 2.440 ? . . O(10) H(18) 2.671 ? . 3_646 O(10) H(19) 3.135 ? . . O(10) H(19) 3.597 ? . 3_646 O(10) H(20) 3.599 ? . 3_646 O(10) H(22) 3.466 ? . 1_455 O(11) H(11) 2.609 ? . 3_646 O(11) H(13) 3.133 ? . 3_646 O(11) H(18) 3.032 ? . 3_646 O(11) H(23) 3.319 ? . . O(11) H(31) 2.658 ? . 4_664 O(12) H(8) 3.474 ? . 3_646 O(12) H(9) 3.416 ? . 3_646 O(12) H(11) 2.717 ? . 3_646 O(12) H(18) 3.010 ? . 3_646 O(12) H(24) 2.988 ? . 3_656 O(12) H(25) 3.229 ? . 3_656 O(12) H(26) 2.993 ? . 3_656 O(12) H(30) 3.316 ? . 4_564 O(12) H(32) 3.414 ? . 4_564 O(12) H(33) 2.652 ? . 3_646 O(13) H(12) 3.525 ? . . O(13) H(16) 3.452 ? . 3_656 O(13) H(17) 2.887 ? . 3_656 O(13) H(19) 2.838 ? . . O(13) H(24) 3.578 ? . 3_656 O(13) H(26) 2.546 ? . 3_656 O(13) H(29) 3.043 ? . 4_664 N(2) H(20) 3.314 ? . 3_646 N(3) H(14) 3.458 ? . 1_655 C(1) H(6) 3.556 ? . 2_567 C(2) H(35) 3.460 ? . 2_567 C(3) H(35) 3.457 ? . 2_567 C(6) H(2) 3.318 ? . 2_467 C(6) H(5) 3.469 ? . 2_567 C(7) H(30) 2.886 ? . 2_567 C(9) H(22) 3.448 ? . 1_455 C(10) H(20) 3.479 ? . 3_646 C(11) H(6) 3.382 ? . 2_467 C(11) H(20) 3.417 ? . 3_646 C(11) H(23) 3.369 ? . 1_455 C(12) H(6) 3.394 ? . 2_467 C(12) H(20) 3.169 ? . 3_646 C(12) H(21) 3.434 ? . 3_646 C(13) H(20) 2.981 ? . 3_646 C(13) H(21) 3.530 ? . 3_646 C(13) H(28) 3.049 ? . 2_457 C(14) H(19) 3.450 ? . 3_646 C(14) H(20) 3.055 ? . 3_646 C(16) H(30) 3.500 ? . 2_567 C(17) H(16) 3.498 ? . 3_656 C(17) H(30) 3.339 ? . 2_567 C(18) H(12) 3.548 ? . 1_655 C(18) H(16) 3.544 ? . 3_656 C(18) H(25) 3.385 ? . 3_756 C(19) H(12) 3.203 ? . 1_655 C(19) H(14) 3.192 ? . 1_655 C(19) H(25) 3.392 ? . 3_756 C(19) H(31) 3.300 ? . 4_664 C(19) H(32) 3.565 ? . 4_664 C(20) H(14) 3.022 ? . 1_655 C(20) H(31) 3.110 ? . 4_664 C(21) H(15) 3.046 ? . 1_655 C(21) H(28) 3.529 ? . 2_557 C(23) H(34) 3.258 ? . 1_545 C(24) H(16) 2.905 ? . 2_557 C(24) H(34) 2.972 ? . 1_545 C(24) H(35) 3.569 ? . 2_567 C(25) H(9) 3.309 ? . 2_467 C(25) H(13) 3.377 ? . 2_567 C(25) H(14) 3.410 ? . 2_567 C(26) H(9) 2.916 ? . 2_467 C(26) H(22) 3.398 ? . 4_665 C(26) H(23) 3.541 ? . 4_665 C(27) H(2) 3.184 ? . 2_467 C(27) H(3) 3.359 ? . 2_567 C(27) H(5) 3.311 ? . 2_567 C(28) H(2) 3.370 ? . 2_467 C(28) H(24) 3.216 ? . 1_565 C(28) H(27) 3.249 ? . 1_565 H(1) O(9) 2.958 ? . 2_467 H(1) H(7) 3.357 ? . 2_467 H(2) O(5) 2.536 ? . 2_567 H(2) C(6) 3.318 ? . 2_567 H(2) C(27) 3.184 ? . 2_567 H(2) C(28) 3.370 ? . 2_567 H(2) H(6) 3.024 ? . 2_567 H(2) H(15) 3.253 ? . 1_655 H(2) H(35) 2.715 ? . 2_567 H(3) O(9) 2.437 ? . 2_467 H(3) C(27) 3.359 ? . 2_467 H(3) H(27) 3.426 ? . 2_457 H(3) H(34) 3.591 ? . 2_467 H(4) O(5) 3.191 ? . 2_567 H(4) H(5) 3.552 ? . 2_567 H(4) H(35) 3.099 ? . 2_567 H(5) O(4) 3.189 ? . 2_467 H(5) O(9) 2.582 ? . 2_467 H(5) C(6) 3.469 ? . 2_467 H(5) C(27) 3.311 ? . 2_467 H(5) H(4) 3.552 ? . 2_467 H(5) H(7) 2.690 ? . 2_467 H(6) S(1) 2.962 ? . 2_467 H(6) O(4) 3.307 ? . 2_467 H(6) C(1) 3.556 ? . 2_467 H(6) C(11) 3.382 ? . 2_567 H(6) C(12) 3.394 ? . 2_567 H(6) H(2) 3.024 ? . 2_467 H(6) H(8) 3.523 ? . 2_467 H(6) H(14) 3.137 ? . 2_567 H(6) H(15) 3.174 ? . 2_567 H(7) H(1) 3.357 ? . 2_567 H(7) H(5) 2.690 ? . 2_567 H(7) H(10) 3.409 ? . 2_567 H(8) O(3) 3.442 ? . 2_567 H(8) O(12) 3.474 ? . 3_656 H(8) H(6) 3.523 ? . 2_567 H(8) H(30) 2.963 ? . 2_567 H(9) O(12) 3.416 ? . 3_656 H(9) C(25) 3.309 ? . 2_567 H(9) C(26) 2.916 ? . 2_567 H(9) H(14) 3.566 ? . 1_655 H(9) H(30) 2.014 ? . 2_567 H(9) H(31) 3.546 ? . 2_567 H(9) H(32) 3.407 ? . 2_567 H(10) O(8) 2.795 ? . 2_467 H(10) H(7) 3.409 ? . 2_467 H(11) Cl(2) 3.147 ? . 3_656 H(11) O(8) 2.932 ? . 2_467 H(11) O(11) 2.609 ? . 3_656 H(11) O(12) 2.717 ? . 3_656 H(12) Cl(1) 3.315 ? . 3_656 H(12) Cl(2) 3.514 ? . . H(12) O(10) 2.440 ? . . H(12) O(13) 3.525 ? . . H(12) C(18) 3.548 ? . 1_455 H(12) C(19) 3.203 ? . 1_455 H(12) H(21) 3.362 ? . 1_455 H(12) H(22) 2.729 ? . 1_455 H(13) O(8) 2.489 ? . 2_467 H(13) O(11) 3.133 ? . 3_656 H(13) C(25) 3.377 ? . 2_467 H(13) H(31) 3.218 ? . 2_467 H(14) S(1) 3.294 ? . 1_455 H(14) O(8) 2.744 ? . 2_467 H(14) N(3) 3.458 ? . 1_455 H(14) C(19) 3.192 ? . 1_455 H(14) C(20) 3.022 ? . 1_455 H(14) C(25) 3.410 ? . 2_467 H(14) H(6) 3.137 ? . 2_467 H(14) H(9) 3.566 ? . 1_455 H(14) H(22) 3.431 ? . 1_455 H(14) H(23) 3.146 ? . 1_455 H(15) S(1) 3.020 ? . 1_455 H(15) O(6) 2.378 ? . 1_455 H(15) C(21) 3.046 ? . 1_455 H(15) H(2) 3.253 ? . 1_455 H(15) H(6) 3.174 ? . 2_467 H(15) H(21) 3.254 ? . 3_646 H(15) H(23) 3.562 ? . 1_455 H(16) O(6) 2.853 ? . 1_455 H(16) O(9) 3.456 ? . 2_467 H(16) O(13) 3.452 ? . 3_646 H(16) C(17) 3.498 ? . 3_646 H(16) C(18) 3.544 ? . 3_646 H(16) C(24) 2.905 ? . 2_457 H(16) H(20) 3.360 ? . 3_646 H(16) H(21) 3.434 ? . 3_646 H(16) H(27) 3.117 ? . 2_457 H(16) H(28) 2.120 ? . 2_457 H(16) H(29) 3.102 ? . 2_457 H(17) O(13) 2.887 ? . 3_646 H(17) H(19) 3.068 ? . 3_646 H(17) H(20) 3.464 ? . 3_646 H(18) Cl(2) 3.064 ? . 3_656 H(18) O(10) 2.671 ? . 3_656 H(18) O(11) 3.032 ? . 3_656 H(18) O(12) 3.010 ? . 3_656 H(18) H(30) 3.330 ? . 2_567 H(19) Cl(1) 2.814 ? . 3_656 H(19) Cl(2) 3.584 ? . . H(19) O(10) 3.135 ? . . H(19) O(10) 3.597 ? . 3_656 H(19) O(13) 2.838 ? . . H(19) C(14) 3.450 ? . 3_656 H(19) H(17) 3.068 ? . 3_656 H(20) O(10) 3.599 ? . 3_656 H(20) N(2) 3.314 ? . 3_656 H(20) C(10) 3.479 ? . 3_656 H(20) C(11) 3.417 ? . 3_656 H(20) C(12) 3.169 ? . 3_656 H(20) C(13) 2.981 ? . 3_656 H(20) C(14) 3.055 ? . 3_656 H(20) H(16) 3.360 ? . 3_656 H(20) H(17) 3.464 ? . 3_656 H(20) H(22) 3.577 ? . 3_756 H(20) H(23) 3.083 ? . 3_756 H(20) H(30) 3.271 ? . 2_567 H(20) H(31) 3.564 ? . 2_567 H(21) Cl(1) 2.609 ? . 3_756 H(21) C(12) 3.434 ? . 3_656 H(21) C(13) 3.530 ? . 3_656 H(21) H(12) 3.362 ? . 1_655 H(21) H(15) 3.254 ? . 3_656 H(21) H(16) 3.434 ? . 3_656 H(21) H(23) 3.099 ? . 3_756 H(21) H(25) 2.898 ? . 3_756 H(22) O(10) 3.466 ? . 1_655 H(22) C(9) 3.448 ? . 1_655 H(22) C(26) 3.398 ? . 4_664 H(22) H(12) 2.729 ? . 1_655 H(22) H(14) 3.431 ? . 1_655 H(22) H(20) 3.577 ? . 3_746 H(22) H(25) 2.907 ? . 3_756 H(22) H(30) 3.529 ? . 4_664 H(22) H(31) 3.045 ? . 4_664 H(22) H(32) 3.081 ? . 4_664 H(23) O(11) 3.319 ? . . H(23) C(11) 3.369 ? . 1_655 H(23) C(26) 3.541 ? . 4_664 H(23) H(14) 3.146 ? . 1_655 H(23) H(15) 3.562 ? . 1_655 H(23) H(20) 3.083 ? . 3_746 H(23) H(21) 3.099 ? . 3_746 H(23) H(31) 2.681 ? . 4_664 H(24) O(7) 3.070 ? . 2_557 H(24) O(12) 2.988 ? . 3_646 H(24) O(13) 3.578 ? . 3_646 H(24) C(28) 3.216 ? . 1_545 H(24) H(32) 3.499 ? . 2_557 H(24) H(33) 2.914 ? . 1_545 H(24) H(34) 2.683 ? . 1_545 H(25) O(12) 3.229 ? . 3_646 H(25) C(18) 3.385 ? . 3_746 H(25) C(19) 3.392 ? . 3_746 H(25) H(21) 2.898 ? . 3_746 H(25) H(22) 2.907 ? . 3_746 H(25) H(28) 3.399 ? . 2_557 H(25) H(32) 3.040 ? . 2_557 H(26) Cl(2) 3.258 ? . 3_646 H(26) O(12) 2.993 ? . 3_646 H(26) O(13) 2.546 ? . 3_646 H(27) O(7) 2.584 ? . 2_557 H(27) O(9) 3.403 ? . 1_545 H(27) C(28) 3.249 ? . 1_545 H(27) H(3) 3.426 ? . 2_557 H(27) H(16) 3.117 ? . 2_557 H(27) H(34) 2.330 ? . 1_545 H(28) O(6) 2.686 ? . 2_457 H(28) C(13) 3.049 ? . 2_557 H(28) C(21) 3.529 ? . 2_457 H(28) H(16) 2.120 ? . 2_557 H(28) H(25) 3.399 ? . 2_457 H(28) H(34) 3.057 ? . 1_545 H(29) O(13) 3.043 ? . 4_665 H(29) H(16) 3.102 ? . 2_557 H(29) H(35) 2.978 ? . 2_567 H(30) O(12) 3.316 ? . 4_565 H(30) C(7) 2.886 ? . 2_467 H(30) C(16) 3.500 ? . 2_467 H(30) C(17) 3.339 ? . 2_467 H(30) H(8) 2.963 ? . 2_467 H(30) H(9) 2.014 ? . 2_467 H(30) H(18) 3.330 ? . 2_467 H(30) H(20) 3.271 ? . 2_467 H(30) H(22) 3.529 ? . 4_665 H(31) O(11) 2.658 ? . 4_665 H(31) C(19) 3.300 ? . 4_665 H(31) C(20) 3.110 ? . 4_665 H(31) H(9) 3.546 ? . 2_467 H(31) H(13) 3.218 ? . 2_567 H(31) H(20) 3.564 ? . 2_467 H(31) H(22) 3.045 ? . 4_665 H(31) H(23) 2.681 ? . 4_665 H(32) O(12) 3.414 ? . 4_565 H(32) C(19) 3.565 ? . 4_665 H(32) H(9) 3.407 ? . 2_467 H(32) H(22) 3.081 ? . 4_665 H(32) H(24) 3.499 ? . 2_457 H(32) H(25) 3.040 ? . 2_457 H(33) O(12) 2.652 ? . 3_656 H(33) H(24) 2.914 ? . 1_565 H(34) O(6) 3.393 ? . 2_467 H(34) O(7) 3.296 ? . 1_565 H(34) O(7) 3.275 ? . 2_567 H(34) C(23) 3.258 ? . 1_565 H(34) C(24) 2.972 ? . 1_565 H(34) H(3) 3.591 ? . 2_567 H(34) H(24) 2.683 ? . 1_565 H(34) H(27) 2.330 ? . 1_565 H(34) H(28) 3.057 ? . 1_565 H(35) O(2) 2.619 ? . 2_467 H(35) O(6) 3.168 ? . 2_467 H(35) C(2) 3.460 ? . 2_467 H(35) C(3) 3.457 ? . 2_467 H(35) C(24) 3.569 ? . 2_467 H(35) H(2) 2.715 ? . 2_467 H(35) H(4) 3.099 ? . 2_467 H(35) H(29) 2.978 ? . 2_467 Cu(1) S(1) 2.8788(9) ? . .