# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Masakazu Hirotsu' _publ_contact_author_email MHIRO@SCI.OSAKA-CU.AC.JP _publ_section_title ; Steric, geometrical and solvent effects on redox potentials in salen-type copper(II) complexes ; loop_ _publ_author_name 'Masakazu Hirotsu' 'Isamu Kinoshita' 'Masaaki Kojima' 'Naoto Kuwamura' 'Keiji Ueno' 'Yuzo Yoshikawa' # Attachment 'hirotsu_revised.cif' data_rac-1 _database_code_depnum_ccdc_archive 'CCDC 725415' #============================================================================== _audit_creation_date 2009-02-21 _audit_creation_method 'by CrystalStructure 3.8' _audit_update_record ? #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C42 H36 Cu N2 O3 ' _chemical_formula_moiety 'C42 H36 Cu N2 O3 ' _chemical_formula_weight 680.29 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 12.7373(13) _cell_length_b 19.8056(13) _cell_length_c 13.754(2) _cell_angle_alpha 90.0000 _cell_angle_beta 92.992(11) _cell_angle_gamma 90.0000 _cell_volume 3465.0(7) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.8 _cell_measurement_theta_max 15.0 _cell_measurement_temperature 295.1 #------------------------------------------------------------------------------ _exptl_crystal_description plate _exptl_crystal_colour brown _exptl_crystal_size_max 0.56 _exptl_crystal_size_mid 0.41 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.304 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1420.00 _exptl_absorpt_coefficient_mu 0.672 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.782 _exptl_absorpt_correction_T_max 0.874 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_device_type 'Rigaku AFC7S' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 8291 _diffrn_reflns_av_R_equivalents 0.014 _diffrn_reflns_theta_max 27.49 _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_standards_number 3 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 #============================================================================== # 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 7945 _reflns_number_gt 5766 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0398 _refine_ls_wR_factor_ref 0.1381 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 7945 _refine_ls_number_parameters 472 _refine_ls_goodness_of_fit_ref 1.007 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0018Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.59 _refine_diff_density_min -0.53 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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) ; 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 0.53249(2) 0.201780(10) 0.05416(2) 0.03725(7) Uani 1.00 1 d . . . O(1) O 0.41554(13) 0.14880(8) 0.08110(14) 0.0534(4) Uani 1.00 1 d . . . O(2) O 0.61620(13) 0.12416(8) 0.05210(14) 0.0536(4) Uani 1.00 1 d . . . O(3) O 0.4408(2) -0.02261(16) -0.1931(2) 0.1010(10) Uani 1.00 1 d . . . N(1) N 0.46090(14) 0.28554(9) 0.08238(13) 0.0374(4) Uani 1.00 1 d . . . N(2) N 0.63932(13) 0.25874(9) -0.00059(13) 0.0377(4) Uani 1.00 1 d . . . C(1) C 0.32028(17) 0.17010(12) 0.09561(16) 0.0435(6) Uani 1.00 1 d . . . C(2) C 0.2432(2) 0.11995(13) 0.10939(19) 0.0546(7) Uani 1.00 1 d . . . C(3) C 0.1408(2) 0.13665(15) 0.1234(2) 0.0607(8) Uani 1.00 1 d . . . C(4) C 0.1089(2) 0.20335(15) 0.1242(2) 0.0629(8) Uani 1.00 1 d . . . C(5) C 0.18127(18) 0.25341(15) 0.11298(19) 0.0534(7) Uani 1.00 1 d . . . C(6) C 0.28843(17) 0.23893(12) 0.09890(15) 0.0400(5) Uani 1.00 1 d . . . C(7) C 0.36125(17) 0.29489(11) 0.09278(15) 0.0375(5) Uani 1.00 1 d . . . C(8) C 0.31916(17) 0.36521(12) 0.1002(2) 0.0485(6) Uani 1.00 1 d . . . C(9) C 0.3271(2) 0.39852(17) 0.1884(2) 0.0753(10) Uani 1.00 1 d . . . C(10) C 0.2911(3) 0.4651(2) 0.1938(4) 0.1208(18) Uani 1.00 1 d . . . C(11) C 0.2462(3) 0.4957(2) 0.1138(6) 0.142(2) Uani 1.00 1 d . . . C(12) C 0.2373(2) 0.4625(2) 0.0267(4) 0.1119(16) Uani 1.00 1 d . . . C(13) C 0.2741(2) 0.39646(16) 0.0186(2) 0.0739(9) Uani 1.00 1 d . . . C(14) C 0.53511(16) 0.34252(11) 0.07873(16) 0.0392(5) Uani 1.00 1 d . . . C(15) C 0.60323(18) 0.34909(12) 0.17203(17) 0.0429(5) Uani 1.00 1 d . . . C(16) C 0.5994(2) 0.30447(15) 0.2490(2) 0.0604(8) Uani 1.00 1 d . . . C(17) C 0.6632(2) 0.3150(2) 0.3338(2) 0.0766(10) Uani 1.00 1 d . . . C(18) C 0.7287(2) 0.3698(2) 0.3411(2) 0.0812(11) Uani 1.00 1 d . . . C(19) C 0.7326(2) 0.41503(18) 0.2648(2) 0.0789(10) Uani 1.00 1 d . . . C(20) C 0.6705(2) 0.40441(14) 0.1816(2) 0.0589(7) Uani 1.00 1 d . . . C(21) C 0.71178(18) 0.11860(11) 0.02100(17) 0.0438(5) Uani 1.00 1 d . . . C(22) C 0.7569(2) 0.05342(12) 0.0222(2) 0.0551(7) Uani 1.00 1 d . . . C(23) C 0.8560(2) 0.04219(14) -0.0072(2) 0.0648(8) Uani 1.00 1 d . . . C(24) C 0.9161(2) 0.09495(15) -0.0395(2) 0.0629(8) Uani 1.00 1 d . . . C(25) C 0.87636(18) 0.15889(13) -0.0416(2) 0.0525(6) Uani 1.00 1 d . . . C(26) C 0.77275(16) 0.17306(11) -0.01240(16) 0.0400(5) Uani 1.00 1 d . . . C(27) C 0.73570(16) 0.24280(11) -0.01852(14) 0.0367(5) Uani 1.00 1 d . . . C(28) C 0.81322(16) 0.29545(11) -0.04492(16) 0.0390(5) Uani 1.00 1 d . . . C(29) C 0.8758(2) 0.32630(14) 0.02756(19) 0.0547(7) Uani 1.00 1 d . . . C(30) C 0.9544(2) 0.37075(17) 0.0039(2) 0.0681(9) Uani 1.00 1 d . . . C(31) C 0.9718(2) 0.38454(16) -0.0922(2) 0.0661(8) Uani 1.00 1 d . . . C(32) C 0.9094(2) 0.35484(15) -0.1639(2) 0.0606(8) Uani 1.00 1 d . . . C(33) C 0.8298(2) 0.31084(13) -0.14135(18) 0.0505(6) Uani 1.00 1 d . . . C(34) C 0.59984(16) 0.32814(10) -0.01164(16) 0.0383(5) Uani 1.00 1 d . . . C(35) C 0.52683(18) 0.33781(12) -0.10217(16) 0.0448(6) Uani 1.00 1 d . . . C(36) C 0.4679(2) 0.28635(16) -0.14543(19) 0.0601(7) Uani 1.00 1 d . . . C(37) C 0.3922(2) 0.3006(2) -0.2193(2) 0.0791(11) Uani 1.00 1 d . . . C(38) C 0.3764(3) 0.3640(2) -0.2506(2) 0.0914(13) Uani 1.00 1 d . . . C(39) C 0.4365(3) 0.4171(2) -0.2104(2) 0.0887(12) Uani 1.00 1 d . . . C(40) C 0.5102(2) 0.40331(15) -0.1357(2) 0.0617(8) Uani 1.00 1 d . . . C(41) C 0.5180(4) 0.0224(2) -0.1520(4) 0.131(2) Uani 1.00 1 d . . . C(42) C 0.5301(3) 0.0824(2) -0.2061(4) 0.128(2) Uani 1.00 1 d . . . H(1) H 0.2630 0.0737 0.1079 0.066 Uiso 1.00 1 c R . . H(2) H 0.0915 0.1018 0.1339 0.073 Uiso 1.00 1 c R . . H(3) H 0.0371 0.2143 0.1315 0.076 Uiso 1.00 1 c R . . H(4) H 0.1595 0.2992 0.1148 0.064 Uiso 1.00 1 c R . . H(5) H 0.3563 0.3764 0.2449 0.092 Uiso 1.00 1 c R . . H(6) H 0.2990 0.4890 0.2536 0.147 Uiso 1.00 1 c R . . H(7) H 0.2207 0.5405 0.1197 0.173 Uiso 1.00 1 c R . . H(8) H 0.2060 0.4854 -0.0282 0.135 Uiso 1.00 1 c R . . H(9) H 0.2681 0.3730 -0.0417 0.088 Uiso 1.00 1 c R . . H(10) H 0.4965 0.3831 0.0682 0.047 Uiso 1.00 1 c R . . H(11) H 0.5529 0.2670 0.2448 0.072 Uiso 1.00 1 c R . . H(12) H 0.6620 0.2836 0.3860 0.091 Uiso 1.00 1 c R . . H(13) H 0.7713 0.3769 0.3989 0.096 Uiso 1.00 1 c R . . H(14) H 0.7771 0.4535 0.2697 0.094 Uiso 1.00 1 c R . . H(15) H 0.6739 0.4352 0.1289 0.070 Uiso 1.00 1 c R . . H(16) H 0.7163 0.0164 0.0434 0.066 Uiso 1.00 1 c R . . H(17) H 0.8841 -0.0022 -0.0041 0.077 Uiso 1.00 1 c R . . H(18) H 0.9847 0.0865 -0.0608 0.075 Uiso 1.00 1 c R . . H(19) H 0.9186 0.1951 -0.0625 0.063 Uiso 1.00 1 c R . . H(20) H 0.8642 0.3171 0.0939 0.065 Uiso 1.00 1 c R . . H(21) H 0.9977 0.3911 0.0539 0.081 Uiso 1.00 1 c R . . H(22) H 1.0259 0.4148 -0.1087 0.079 Uiso 1.00 1 c R . . H(23) H 0.9205 0.3643 -0.2304 0.074 Uiso 1.00 1 c R . . H(24) H 0.7863 0.2910 -0.1918 0.061 Uiso 1.00 1 c R . . H(25) H 0.6572 0.3587 -0.0132 0.046 Uiso 1.00 1 c R . . H(26) H 0.4790 0.2413 -0.1236 0.072 Uiso 1.00 1 c R . . H(27) H 0.3520 0.2648 -0.2484 0.094 Uiso 1.00 1 c R . . H(28) H 0.3242 0.3729 -0.3009 0.109 Uiso 1.00 1 c R . . H(29) H 0.4261 0.4620 -0.2330 0.107 Uiso 1.00 1 c R . . H(30) H 0.5506 0.4389 -0.1064 0.074 Uiso 1.00 1 c R . . H(31) H 0.4993 0.0344 -0.0883 0.155 Uiso 1.00 1 c R . . H(32) H 0.5834 -0.0007 -0.1482 0.155 Uiso 1.00 1 c R . . H(33) H 0.5809 0.0754 -0.2532 0.154 Uiso 1.00 1 c R . . H(34) H 0.5518 0.1187 -0.1646 0.154 Uiso 1.00 1 c R . . H(35) H 0.4642 0.0929 -0.2380 0.154 Uiso 1.00 1 c R . . H(36) H 0.436(4) -0.057(2) -0.165(3) 0.134(19) Uiso 1.00 1 d . . . 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) 0.03694(15) 0.02914(15) 0.04592(16) 0.00277(10) 0.00462(10) 0.00151(10) O(1) 0.0480(9) 0.0349(8) 0.0785(12) -0.0031(7) 0.0147(8) 0.0020(8) O(2) 0.0481(9) 0.0336(8) 0.0798(12) 0.0070(7) 0.0119(8) 0.0069(7) O(3) 0.115(2) 0.0784(18) 0.110(2) 0.0209(17) 0.0077(16) 0.0290(17) N(1) 0.0340(8) 0.0326(8) 0.0461(9) 0.0006(6) 0.0056(7) -0.0001(7) N(2) 0.0367(8) 0.0315(8) 0.0451(9) 0.0056(7) 0.0047(7) 0.0021(7) C(1) 0.0421(11) 0.0449(12) 0.0440(11) -0.0052(9) 0.0065(9) 0.0001(9) C(2) 0.0585(14) 0.0440(13) 0.0621(15) -0.0137(11) 0.0104(12) -0.0017(11) C(3) 0.0484(14) 0.0647(17) 0.0700(17) -0.0202(12) 0.0116(12) -0.0033(13) C(4) 0.0392(12) 0.0711(18) 0.0793(18) -0.0081(12) 0.0110(12) 0.0013(15) C(5) 0.0379(11) 0.0553(14) 0.0675(15) -0.0001(10) 0.0059(10) -0.0002(12) C(6) 0.0364(10) 0.0436(12) 0.0402(11) -0.0030(9) 0.0043(8) -0.0012(8) C(7) 0.0382(10) 0.0376(10) 0.0369(10) 0.0037(8) 0.0030(8) -0.0008(8) C(8) 0.0336(10) 0.0388(12) 0.0740(16) 0.0027(8) 0.0120(10) -0.0001(10) C(9) 0.0670(18) 0.0628(18) 0.099(2) 0.0031(14) 0.0273(17) -0.0290(17) C(10) 0.096(3) 0.073(2) 0.199(5) -0.003(2) 0.058(3) -0.066(3) C(11) 0.069(2) 0.047(2) 0.317(8) 0.0110(19) 0.064(4) -0.009(3) C(12) 0.0495(18) 0.068(2) 0.219(5) 0.0117(17) 0.015(2) 0.060(3) C(13) 0.0444(14) 0.0607(17) 0.116(2) 0.0077(13) 0.0018(15) 0.0252(18) C(14) 0.0353(10) 0.0325(10) 0.0502(12) 0.0022(8) 0.0044(9) -0.0013(8) C(15) 0.0425(11) 0.0404(11) 0.0456(11) 0.0046(9) 0.0020(9) -0.0064(9) C(16) 0.0618(16) 0.0630(17) 0.0556(15) -0.0040(12) -0.0048(12) 0.0058(12) C(17) 0.083(2) 0.092(2) 0.0535(16) 0.0070(19) -0.0073(15) 0.0088(15) C(18) 0.078(2) 0.103(2) 0.0607(18) 0.0030(19) -0.0207(15) -0.0207(18) C(19) 0.074(2) 0.081(2) 0.080(2) -0.0175(17) -0.0116(17) -0.0263(18) C(20) 0.0635(16) 0.0519(15) 0.0608(15) -0.0116(12) -0.0036(12) -0.0073(12) C(21) 0.0431(11) 0.0362(11) 0.0512(12) 0.0089(9) -0.0056(9) -0.0036(9) C(22) 0.0524(14) 0.0364(12) 0.0752(17) 0.0074(10) -0.0075(12) -0.0029(11) C(23) 0.0525(15) 0.0438(14) 0.096(2) 0.0214(11) -0.0133(14) -0.0118(13) C(24) 0.0403(12) 0.0565(16) 0.091(2) 0.0187(11) -0.0029(12) -0.0089(14) C(25) 0.0366(11) 0.0497(14) 0.0709(16) 0.0087(10) 0.0007(10) -0.0031(12) C(26) 0.0357(10) 0.0392(11) 0.0443(11) 0.0098(8) -0.0047(8) -0.0049(9) C(27) 0.0359(10) 0.0402(11) 0.0336(10) 0.0054(8) -0.0011(7) -0.0007(8) C(28) 0.0321(9) 0.0397(11) 0.0452(11) 0.0073(8) 0.0023(8) -0.0015(9) C(29) 0.0533(14) 0.0613(15) 0.0483(13) -0.0043(12) -0.0081(10) 0.0047(11) C(30) 0.0546(16) 0.0742(19) 0.0733(19) -0.0177(14) -0.0166(14) 0.0013(15) C(31) 0.0441(13) 0.0657(18) 0.088(2) -0.0083(12) 0.0029(13) 0.0118(15) C(32) 0.0574(15) 0.0655(17) 0.0600(15) -0.0016(13) 0.0150(12) 0.0069(13) C(33) 0.0509(13) 0.0563(14) 0.0446(12) -0.0037(11) 0.0055(10) -0.0002(10) C(34) 0.0364(10) 0.0302(10) 0.0488(11) 0.0026(8) 0.0058(8) 0.0054(8) C(35) 0.0439(11) 0.0479(13) 0.0428(11) 0.0095(10) 0.0050(9) 0.0061(9) C(36) 0.0666(17) 0.0675(17) 0.0456(13) -0.0050(13) -0.0021(12) 0.0003(12) C(37) 0.0694(19) 0.114(3) 0.0527(16) 0.0007(19) -0.0082(14) -0.0088(17) C(38) 0.078(2) 0.142(3) 0.0519(17) 0.039(2) -0.0113(16) 0.002(2) C(39) 0.103(2) 0.099(2) 0.0642(19) 0.052(2) 0.0061(19) 0.0262(18) C(40) 0.0659(16) 0.0568(16) 0.0620(15) 0.0124(13) 0.0008(13) 0.0136(12) C(41) 0.118(3) 0.105(3) 0.164(4) -0.021(3) -0.041(3) 0.061(3) C(42) 0.093(3) 0.109(3) 0.182(5) -0.002(2) 0.007(3) 0.031(3) #============================================================================== _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction CrystalStructure _computing_structure_solution SIR97 _computing_structure_refinement CRYSTALS _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) O(1) 1.8748(16) yes . . Cu(1) O(2) 1.8719(16) yes . . Cu(1) N(1) 1.9419(18) yes . . Cu(1) N(2) 1.9489(17) yes . . O(1) C(1) 1.310(2) yes . . O(2) C(21) 1.316(2) yes . . O(3) C(41) 1.422(6) yes . . N(1) C(7) 1.298(2) yes . . N(1) C(14) 1.475(2) yes . . N(2) C(27) 1.304(2) yes . . N(2) C(34) 1.469(2) yes . . C(1) C(2) 1.416(3) yes . . C(1) C(6) 1.424(3) yes . . C(2) C(3) 1.369(3) yes . . C(3) C(4) 1.383(4) yes . . C(4) C(5) 1.368(3) yes . . C(5) C(6) 1.418(3) yes . . C(6) C(7) 1.450(3) yes . . C(7) C(8) 1.498(3) yes . . C(8) C(9) 1.380(4) yes . . C(8) C(13) 1.381(4) yes . . C(9) C(10) 1.399(5) yes . . C(10) C(11) 1.357(9) yes . . C(11) C(12) 1.366(9) yes . . C(12) C(13) 1.396(5) yes . . C(14) C(15) 1.517(3) yes . . C(14) C(34) 1.553(3) yes . . C(15) C(16) 1.382(3) yes . . C(15) C(20) 1.393(3) yes . . C(16) C(17) 1.401(4) yes . . C(17) C(18) 1.371(5) yes . . C(18) C(19) 1.382(5) yes . . C(19) C(20) 1.372(4) yes . . C(21) C(22) 1.413(3) yes . . C(21) C(26) 1.419(3) yes . . C(22) C(23) 1.364(3) yes . . C(23) C(24) 1.383(4) yes . . C(24) C(25) 1.364(3) yes . . C(25) C(26) 1.427(3) yes . . C(26) C(27) 1.461(3) yes . . C(27) C(28) 1.494(3) yes . . C(28) C(29) 1.385(3) yes . . C(28) C(33) 1.388(3) yes . . C(29) C(30) 1.385(4) yes . . C(30) C(31) 1.378(4) yes . . C(31) C(32) 1.367(4) yes . . C(32) C(33) 1.385(3) yes . . C(34) C(35) 1.527(3) yes . . C(35) C(36) 1.382(3) yes . . C(35) C(40) 1.389(3) yes . . C(36) C(37) 1.392(4) yes . . C(37) C(38) 1.341(6) yes . . C(38) C(39) 1.397(6) yes . . C(39) C(40) 1.381(4) yes . . C(41) C(42) 1.415(7) yes . . O(3) H(36) 0.80(4) no . . C(2) H(1) 0.950 no . . C(3) H(2) 0.950 no . . C(4) H(3) 0.950 no . . C(5) H(4) 0.950 no . . C(9) H(5) 0.950 no . . C(10) H(6) 0.950 no . . C(11) H(7) 0.950 no . . C(12) H(8) 0.950 no . . C(13) H(9) 0.950 no . . C(14) H(10) 0.950 no . . C(16) H(11) 0.950 no . . C(17) H(12) 0.950 no . . C(18) H(13) 0.950 no . . C(19) H(14) 0.950 no . . C(20) H(15) 0.950 no . . C(22) H(16) 0.950 no . . C(23) H(17) 0.950 no . . C(24) H(18) 0.950 no . . C(25) H(19) 0.950 no . . C(29) H(20) 0.950 no . . C(30) H(21) 0.950 no . . C(31) H(22) 0.950 no . . C(32) H(23) 0.950 no . . C(33) H(24) 0.950 no . . C(34) H(25) 0.950 no . . C(36) H(26) 0.950 no . . C(37) H(27) 0.950 no . . C(38) H(28) 0.950 no . . C(39) H(29) 0.950 no . . C(40) H(30) 0.950 no . . C(41) H(31) 0.950 no . . C(41) H(32) 0.950 no . . C(42) H(33) 0.950 no . . C(42) H(34) 0.950 no . . C(42) H(35) 0.950 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 O(1) Cu(1) O(2) 90.14(7) yes . . . O(1) Cu(1) N(1) 93.00(7) yes . . . O(1) Cu(1) N(2) 168.05(7) yes . . . O(2) Cu(1) N(1) 168.06(7) yes . . . O(2) Cu(1) N(2) 93.43(7) yes . . . N(1) Cu(1) N(2) 85.83(7) yes . . . Cu(1) O(1) C(1) 127.00(14) yes . . . Cu(1) O(2) C(21) 127.66(14) yes . . . Cu(1) N(1) C(7) 128.02(15) yes . . . Cu(1) N(1) C(14) 109.78(13) yes . . . C(7) N(1) C(14) 121.79(18) yes . . . Cu(1) N(2) C(27) 128.05(15) yes . . . Cu(1) N(2) C(34) 109.85(12) yes . . . C(27) N(2) C(34) 121.86(17) yes . . . O(1) C(1) C(2) 116.7(2) yes . . . O(1) C(1) C(6) 125.5(2) yes . . . C(2) C(1) C(6) 117.8(2) yes . . . C(1) C(2) C(3) 121.4(2) yes . . . C(2) C(3) C(4) 121.0(2) yes . . . C(3) C(4) C(5) 119.4(2) yes . . . C(4) C(5) C(6) 121.9(2) yes . . . C(1) C(6) C(5) 118.4(2) yes . . . C(1) C(6) C(7) 123.07(19) yes . . . C(5) C(6) C(7) 118.5(2) yes . . . N(1) C(7) C(6) 121.96(19) yes . . . N(1) C(7) C(8) 119.72(19) yes . . . C(6) C(7) C(8) 118.31(19) yes . . . C(7) C(8) C(9) 119.6(2) yes . . . C(7) C(8) C(13) 119.8(2) yes . . . C(9) C(8) C(13) 120.6(2) yes . . . C(8) C(9) C(10) 119.2(3) yes . . . C(9) C(10) C(11) 120.3(5) yes . . . C(10) C(11) C(12) 120.5(4) yes . . . C(11) C(12) C(13) 120.6(4) yes . . . C(8) C(13) C(12) 118.8(3) yes . . . N(1) C(14) C(15) 112.10(17) yes . . . N(1) C(14) C(34) 104.77(16) yes . . . C(15) C(14) C(34) 112.87(17) yes . . . C(14) C(15) C(16) 123.5(2) yes . . . C(14) C(15) C(20) 118.0(2) yes . . . C(16) C(15) C(20) 118.5(2) yes . . . C(15) C(16) C(17) 120.0(2) yes . . . C(16) C(17) C(18) 120.2(3) yes . . . C(17) C(18) C(19) 120.2(3) yes . . . C(18) C(19) C(20) 119.4(3) yes . . . C(15) C(20) C(19) 121.6(2) yes . . . O(2) C(21) C(22) 117.1(2) yes . . . O(2) C(21) C(26) 124.94(19) yes . . . C(22) C(21) C(26) 118.0(2) yes . . . C(21) C(22) C(23) 121.8(2) yes . . . C(22) C(23) C(24) 120.6(2) yes . . . C(23) C(24) C(25) 119.8(2) yes . . . C(24) C(25) C(26) 121.6(2) yes . . . C(21) C(26) C(25) 118.1(2) yes . . . C(21) C(26) C(27) 123.82(19) yes . . . C(25) C(26) C(27) 118.06(19) yes . . . N(2) C(27) C(26) 121.52(19) yes . . . N(2) C(27) C(28) 121.19(19) yes . . . C(26) C(27) C(28) 117.29(17) yes . . . C(27) C(28) C(29) 119.7(2) yes . . . C(27) C(28) C(33) 121.40(19) yes . . . C(29) C(28) C(33) 118.7(2) yes . . . C(28) C(29) C(30) 120.4(2) yes . . . C(29) C(30) C(31) 120.4(2) yes . . . C(30) C(31) C(32) 119.4(2) yes . . . C(31) C(32) C(33) 120.9(2) yes . . . C(28) C(33) C(32) 120.2(2) yes . . . N(2) C(34) C(14) 106.38(16) yes . . . N(2) C(34) C(35) 113.11(17) yes . . . C(14) C(34) C(35) 107.67(16) yes . . . C(34) C(35) C(36) 123.6(2) yes . . . C(34) C(35) C(40) 117.6(2) yes . . . C(36) C(35) C(40) 118.4(2) yes . . . C(35) C(36) C(37) 120.3(2) yes . . . C(36) C(37) C(38) 120.7(3) yes . . . C(37) C(38) C(39) 120.5(3) yes . . . C(38) C(39) C(40) 118.9(3) yes . . . C(35) C(40) C(39) 121.1(2) yes . . . O(3) C(41) C(42) 114.2(4) yes . . . C(41) O(3) H(36) 114(3) no . . . C(1) C(2) H(1) 119.1 no . . . C(3) C(2) H(1) 119.5 no . . . C(2) C(3) H(2) 119.3 no . . . C(4) C(3) H(2) 119.7 no . . . C(3) C(4) H(3) 120.3 no . . . C(5) C(4) H(3) 120.3 no . . . C(4) C(5) H(4) 119.3 no . . . C(6) C(5) H(4) 118.8 no . . . C(8) C(9) H(5) 120.4 no . . . C(10) C(9) H(5) 120.4 no . . . C(9) C(10) H(6) 119.6 no . . . C(11) C(10) H(6) 120.1 no . . . C(10) C(11) H(7) 118.7 no . . . C(12) C(11) H(7) 120.8 no . . . C(11) C(12) H(8) 118.5 no . . . C(13) C(12) H(8) 120.9 no . . . C(8) C(13) H(9) 120.1 no . . . C(12) C(13) H(9) 121.1 no . . . N(1) C(14) H(10) 109.0 no . . . C(15) C(14) H(10) 109.0 no . . . C(34) C(14) H(10) 109.0 no . . . C(15) C(16) H(11) 120.0 no . . . C(17) C(16) H(11) 119.9 no . . . C(16) C(17) H(12) 120.1 no . . . C(18) C(17) H(12) 119.8 no . . . C(17) C(18) H(13) 119.8 no . . . C(19) C(18) H(13) 119.9 no . . . C(18) C(19) H(14) 120.6 no . . . C(20) C(19) H(14) 119.9 no . . . C(15) C(20) H(15) 119.0 no . . . C(19) C(20) H(15) 119.4 no . . . C(21) C(22) H(16) 118.8 no . . . C(23) C(22) H(16) 119.4 no . . . C(22) C(23) H(17) 119.4 no . . . C(24) C(23) H(17) 120.0 no . . . C(23) C(24) H(18) 120.0 no . . . C(25) C(24) H(18) 120.2 no . . . C(24) C(25) H(19) 119.4 no . . . C(26) C(25) H(19) 119.0 no . . . C(28) C(29) H(20) 119.7 no . . . C(30) C(29) H(20) 119.9 no . . . C(29) C(30) H(21) 119.9 no . . . C(31) C(30) H(21) 119.7 no . . . C(30) C(31) H(22) 120.6 no . . . C(32) C(31) H(22) 120.0 no . . . C(31) C(32) H(23) 120.0 no . . . C(33) C(32) H(23) 119.1 no . . . C(28) C(33) H(24) 119.6 no . . . C(32) C(33) H(24) 120.2 no . . . N(2) C(34) H(25) 109.8 no . . . C(14) C(34) H(25) 110.0 no . . . C(35) C(34) H(25) 109.8 no . . . C(35) C(36) H(26) 119.3 no . . . C(37) C(36) H(26) 120.4 no . . . C(36) C(37) H(27) 119.7 no . . . C(38) C(37) H(27) 119.6 no . . . C(37) C(38) H(28) 119.6 no . . . C(39) C(38) H(28) 119.9 no . . . C(38) C(39) H(29) 120.7 no . . . C(40) C(39) H(29) 120.4 no . . . C(35) C(40) H(30) 118.8 no . . . C(39) C(40) H(30) 120.1 no . . . O(3) C(41) H(31) 108.8 no . . . O(3) C(41) H(32) 107.8 no . . . C(42) C(41) H(31) 108.3 no . . . C(42) C(41) H(32) 108.3 no . . . H(31) C(41) H(32) 109.5 no . . . C(41) C(42) H(33) 109.4 no . . . C(41) C(42) H(34) 110.9 no . . . C(41) C(42) H(35) 108.0 no . . . H(33) C(42) H(34) 109.5 no . . . H(33) C(42) H(35) 109.5 no . . . H(34) C(42) 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 O(1) Cu(1) O(2) C(21) 167.9(2) ? . . . . O(2) Cu(1) O(1) C(1) 178.41(19) ? . . . . O(1) Cu(1) N(1) C(7) -13.22(19) ? . . . . O(1) Cu(1) N(1) C(14) 174.06(13) ? . . . . N(1) Cu(1) O(1) C(1) 9.94(19) ? . . . . O(1) Cu(1) N(2) C(27) -113.4(3) ? . . . . O(1) Cu(1) N(2) C(34) 72.3(3) ? . . . . N(2) Cu(1) O(1) C(1) -74.1(4) ? . . . . O(2) Cu(1) N(1) C(7) -118.3(3) ? . . . . O(2) Cu(1) N(1) C(14) 69.0(4) ? . . . . N(1) Cu(1) O(2) C(21) -86.8(4) ? . . . . O(2) Cu(1) N(2) C(27) -6.24(18) ? . . . . O(2) Cu(1) N(2) C(34) 179.45(13) ? . . . . N(2) Cu(1) O(2) C(21) -0.7(2) ? . . . . N(1) Cu(1) N(2) C(27) 161.82(18) ? . . . . N(1) Cu(1) N(2) C(34) -12.50(13) ? . . . . N(2) Cu(1) N(1) C(7) 154.86(19) ? . . . . N(2) Cu(1) N(1) C(14) -17.86(13) ? . . . . Cu(1) O(1) C(1) C(2) 176.54(16) ? . . . . Cu(1) O(1) C(1) C(6) -3.7(3) ? . . . . Cu(1) O(2) C(21) C(22) -176.76(17) ? . . . . Cu(1) O(2) C(21) C(26) 4.0(3) ? . . . . Cu(1) N(1) C(7) C(6) 9.7(2) ? . . . . Cu(1) N(1) C(7) C(8) -171.22(16) ? . . . . Cu(1) N(1) C(14) C(15) -80.84(18) ? . . . . Cu(1) N(1) C(14) C(34) 41.90(17) ? . . . . C(7) N(1) C(14) C(15) 105.9(2) ? . . . . C(7) N(1) C(14) C(34) -131.35(19) ? . . . . C(14) N(1) C(7) C(6) -178.39(18) ? . . . . C(14) N(1) C(7) C(8) 0.7(3) ? . . . . Cu(1) N(2) C(27) C(26) 9.6(2) ? . . . . Cu(1) N(2) C(27) C(28) -169.54(14) ? . . . . Cu(1) N(2) C(34) C(14) 38.20(17) ? . . . . Cu(1) N(2) C(34) C(35) -79.79(18) ? . . . . C(27) N(2) C(34) C(14) -136.53(18) ? . . . . C(27) N(2) C(34) C(35) 105.5(2) ? . . . . C(34) N(2) C(27) C(26) -176.67(18) ? . . . . C(34) N(2) C(27) C(28) 4.2(2) ? . . . . O(1) C(1) C(2) C(3) -178.8(2) ? . . . . O(1) C(1) C(6) C(5) 178.5(2) ? . . . . O(1) C(1) C(6) C(7) -4.3(3) ? . . . . C(2) C(1) C(6) C(5) -1.7(3) ? . . . . C(2) C(1) C(6) C(7) 175.5(2) ? . . . . C(6) C(1) C(2) C(3) 1.4(3) ? . . . . C(1) C(2) C(3) C(4) 0.3(4) ? . . . . C(2) C(3) C(4) C(5) -1.5(4) ? . . . . C(3) C(4) C(5) C(6) 1.1(4) ? . . . . C(4) C(5) C(6) C(1) 0.6(3) ? . . . . C(4) C(5) C(6) C(7) -176.8(2) ? . . . . C(1) C(6) C(7) N(1) 1.0(3) ? . . . . C(1) C(6) C(7) C(8) -178.1(2) ? . . . . C(5) C(6) C(7) N(1) 178.3(2) ? . . . . C(5) C(6) C(7) C(8) -0.9(3) ? . . . . N(1) C(7) C(8) C(9) -81.8(3) ? . . . . N(1) C(7) C(8) C(13) 97.3(2) ? . . . . C(6) C(7) C(8) C(9) 97.3(2) ? . . . . C(6) C(7) C(8) C(13) -83.6(2) ? . . . . C(7) C(8) C(9) C(10) 177.6(3) ? . . . . C(7) C(8) C(13) C(12) -178.7(2) ? . . . . C(9) C(8) C(13) C(12) 0.4(4) ? . . . . C(13) C(8) C(9) C(10) -1.5(4) ? . . . . C(8) C(9) C(10) C(11) 1.9(6) ? . . . . C(9) C(10) C(11) C(12) -1.2(7) ? . . . . C(10) C(11) C(12) C(13) 0.1(5) ? . . . . C(11) C(12) C(13) C(8) 0.4(5) ? . . . . N(1) C(14) C(15) C(16) 3.2(3) ? . . . . N(1) C(14) C(15) C(20) -174.5(2) ? . . . . N(1) C(14) C(34) N(2) -51.70(19) ? . . . . N(1) C(14) C(34) C(35) 69.82(19) ? . . . . C(15) C(14) C(34) N(2) 70.5(2) ? . . . . C(15) C(14) C(34) C(35) -167.93(18) ? . . . . C(34) C(14) C(15) C(16) -114.8(2) ? . . . . C(34) C(14) C(15) C(20) 67.4(2) ? . . . . C(14) C(15) C(16) C(17) -178.4(2) ? . . . . C(14) C(15) C(20) C(19) 178.2(2) ? . . . . C(16) C(15) C(20) C(19) 0.4(4) ? . . . . C(20) C(15) C(16) C(17) -0.7(4) ? . . . . C(15) C(16) C(17) C(18) 0.7(5) ? . . . . C(16) C(17) C(18) C(19) -0.2(4) ? . . . . C(17) C(18) C(19) C(20) -0.2(4) ? . . . . C(18) C(19) C(20) C(15) 0.1(3) ? . . . . O(2) C(21) C(22) C(23) -179.1(2) ? . . . . O(2) C(21) C(26) C(25) 178.5(2) ? . . . . O(2) C(21) C(26) C(27) -1.4(3) ? . . . . C(22) C(21) C(26) C(25) -0.8(3) ? . . . . C(22) C(21) C(26) C(27) 179.3(2) ? . . . . C(26) C(21) C(22) C(23) 0.2(3) ? . . . . C(21) C(22) C(23) C(24) 0.0(3) ? . . . . C(22) C(23) C(24) C(25) 0.3(4) ? . . . . C(23) C(24) C(25) C(26) -0.9(4) ? . . . . C(24) C(25) C(26) C(21) 1.1(3) ? . . . . C(24) C(25) C(26) C(27) -178.9(2) ? . . . . C(21) C(26) C(27) N(2) -5.6(3) ? . . . . C(21) C(26) C(27) C(28) 173.6(2) ? . . . . C(25) C(26) C(27) N(2) 174.4(2) ? . . . . C(25) C(26) C(27) C(28) -6.4(2) ? . . . . N(2) C(27) C(28) C(29) 90.9(2) ? . . . . N(2) C(27) C(28) C(33) -93.9(2) ? . . . . C(26) C(27) C(28) C(29) -88.3(2) ? . . . . C(26) C(27) C(28) C(33) 86.9(2) ? . . . . C(27) C(28) C(29) C(30) 174.2(2) ? . . . . C(27) C(28) C(33) C(32) -173.5(2) ? . . . . C(29) C(28) C(33) C(32) 1.7(3) ? . . . . C(33) C(28) C(29) C(30) -1.1(3) ? . . . . C(28) C(29) C(30) C(31) -0.4(4) ? . . . . C(29) C(30) C(31) C(32) 1.1(4) ? . . . . C(30) C(31) C(32) C(33) -0.5(4) ? . . . . C(31) C(32) C(33) C(28) -1.0(4) ? . . . . N(2) C(34) C(35) C(36) 26.3(3) ? . . . . N(2) C(34) C(35) C(40) -161.2(2) ? . . . . C(14) C(34) C(35) C(36) -90.9(2) ? . . . . C(14) C(34) C(35) C(40) 81.5(2) ? . . . . C(34) C(35) C(36) C(37) 171.0(2) ? . . . . C(34) C(35) C(40) C(39) -172.8(2) ? . . . . C(36) C(35) C(40) C(39) 0.1(3) ? . . . . C(40) C(35) C(36) C(37) -1.4(4) ? . . . . C(35) C(36) C(37) C(38) 1.0(4) ? . . . . C(36) C(37) C(38) C(39) 0.9(5) ? . . . . C(37) C(38) C(39) C(40) -2.1(5) ? . . . . C(38) C(39) C(40) C(35) 1.6(5) ? . . . . #============================================================================== # End of CIF #============================================================================== data_meso-1 _database_code_depnum_ccdc_archive 'CCDC 725416' #============================================================================== _audit_creation_date 2009-05-21 _audit_creation_method 'by CrystalStructure 3.8' _audit_update_record ? #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C41 H32 Cl2 Cu N2 O2 ' _chemical_formula_moiety 'C41 H32 Cl2 Cu N2 O2 ' _chemical_formula_weight 719.16 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 12.5803(13) _cell_length_b 12.8121(13) _cell_length_c 11.3593(11) _cell_angle_alpha 103.360(7) _cell_angle_beta 103.987(8) _cell_angle_gamma 81.908(9) _cell_volume 1721.5(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.8 _cell_measurement_theta_max 15.0 _cell_measurement_temperature 295.1 #------------------------------------------------------------------------------ _exptl_crystal_description plate _exptl_crystal_colour green _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_min 0.25 _exptl_crystal_density_diffrn 1.387 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 742.00 _exptl_absorpt_coefficient_mu 0.828 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.786 _exptl_absorpt_correction_T_max 0.813 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_device_type 'Rigaku AFC7S' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 8278 _diffrn_reflns_av_R_equivalents 0.009 _diffrn_reflns_theta_max 27.49 _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_standards_number 3 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 #============================================================================== # 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 7917 _reflns_number_gt 6294 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0442 _refine_ls_wR_factor_ref 0.1535 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 7917 _refine_ls_number_parameters 481 _refine_ls_goodness_of_fit_ref 1.004 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0030Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0006 _refine_diff_density_max 0.80 _refine_diff_density_min -0.60 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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) ; 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) ; Cl Cl 0.148 0.159 ; 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 0.82077(2) 0.20260(2) 0.56526(2) 0.03448(8) Uani 1.00 1 d . . . Cl(1) Cl 0.6619(3) 0.2112(6) -0.1529(3) 0.273(2) Uani 0.70 1 d P . . Cl(2) Cl 0.8489(8) 0.1404(7) 0.0191(5) 0.332(3) Uani 0.70 1 d P . . Cl(3) Cl 0.7108(15) 0.1084(8) -0.0814(16) 0.263(6) Uani 0.30 1 d P . . Cl(4) Cl 0.8950(13) 0.2097(14) -0.0061(19) 0.365(10) Uani 0.30 1 d P . . O(1) O 0.8498(2) 0.30175(14) 0.71647(16) 0.0567(5) Uani 1.00 1 d . . . O(2) O 0.87741(16) 0.09033(13) 0.65257(15) 0.0441(4) Uani 1.00 1 d . . . N(1) N 0.76208(15) 0.31628(14) 0.47018(16) 0.0321(4) Uani 1.00 1 d . . . N(2) N 0.77237(15) 0.10148(14) 0.41216(16) 0.0326(4) Uani 1.00 1 d . . . C(1) C 0.8491(2) 0.40603(19) 0.7324(2) 0.0403(5) Uani 1.00 1 d . . . C(2) C 0.8742(2) 0.4645(2) 0.8561(2) 0.0473(6) Uani 1.00 1 d . . . C(3) C 0.8811(2) 0.5735(2) 0.8837(2) 0.0509(6) Uani 1.00 1 d . . . C(4) C 0.8645(2) 0.6300(2) 0.7890(2) 0.0505(7) Uani 1.00 1 d . . . C(5) C 0.8396(2) 0.57643(19) 0.6684(2) 0.0432(6) Uani 1.00 1 d . . . C(6) C 0.82794(18) 0.46435(18) 0.6349(2) 0.0350(5) Uani 1.00 1 d . . . C(7) C 0.78836(17) 0.41559(17) 0.5051(2) 0.0327(5) Uani 1.00 1 d . . . C(8) C 0.78072(19) 0.48261(17) 0.4098(2) 0.0353(5) Uani 1.00 1 d . . . C(9) C 0.8612(2) 0.4613(2) 0.3402(2) 0.0424(6) Uani 1.00 1 d . . . C(10) C 0.8564(2) 0.5172(2) 0.2477(2) 0.0531(7) Uani 1.00 1 d . . . C(11) C 0.7708(2) 0.5949(2) 0.2242(2) 0.0574(8) Uani 1.00 1 d . . . C(12) C 0.6924(2) 0.6181(2) 0.2949(2) 0.0550(7) Uani 1.00 1 d . . . C(13) C 0.6967(2) 0.56365(19) 0.3883(2) 0.0449(6) Uani 1.00 1 d . . . C(14) C 0.71426(18) 0.27053(17) 0.33794(19) 0.0319(4) Uani 1.00 1 d . . . C(15) C 0.61592(19) 0.33575(18) 0.2762(2) 0.0370(5) Uani 1.00 1 d . . . C(16) C 0.6058(2) 0.3421(2) 0.1539(2) 0.0472(6) Uani 1.00 1 d . . . C(17) C 0.5138(3) 0.3981(2) 0.0931(3) 0.0660(9) Uani 1.00 1 d . . . C(18) C 0.4332(2) 0.4472(2) 0.1518(4) 0.0726(10) Uani 1.00 1 d . . . C(19) C 0.4418(2) 0.4409(2) 0.2748(3) 0.0689(10) Uani 1.00 1 d . . . C(20) C 0.5322(2) 0.3856(2) 0.3354(2) 0.0489(7) Uani 1.00 1 d . . . C(21) C 0.89621(18) -0.01154(18) 0.6051(2) 0.0355(5) Uani 1.00 1 d . . . C(22) C 0.9452(2) -0.0806(2) 0.6881(2) 0.0437(6) Uani 1.00 1 d . . . C(23) C 0.9733(2) -0.1875(2) 0.6475(2) 0.0493(7) Uani 1.00 1 d . . . C(24) C 0.9537(2) -0.2334(2) 0.5210(2) 0.0499(7) Uani 1.00 1 d . . . C(25) C 0.9024(2) -0.16993(19) 0.4388(2) 0.0421(6) Uani 1.00 1 d . . . C(26) C 0.87064(18) -0.05853(17) 0.4761(2) 0.0344(5) Uani 1.00 1 d . . . C(27) C 0.80272(17) -0.00111(17) 0.38434(19) 0.0320(4) Uani 1.00 1 d . . . C(28) C 0.76314(19) -0.06474(17) 0.2563(2) 0.0360(5) Uani 1.00 1 d . . . C(29) C 0.8338(2) -0.0918(2) 0.1748(2) 0.0544(7) Uani 1.00 1 d . . . C(30) C 0.7991(3) -0.1530(2) 0.0571(2) 0.0666(9) Uani 1.00 1 d . . . C(31) C 0.6964(3) -0.1881(2) 0.0203(2) 0.0628(8) Uani 1.00 1 d . . . C(32) C 0.6262(2) -0.1620(2) 0.1000(3) 0.0622(8) Uani 1.00 1 d . . . C(33) C 0.6583(2) -0.1003(2) 0.2192(2) 0.0470(6) Uani 1.00 1 d . . . C(34) C 0.68432(18) 0.15445(17) 0.32861(19) 0.0332(5) Uani 1.00 1 d . . . C(35) C 0.57524(19) 0.14910(18) 0.3615(2) 0.0399(5) Uani 1.00 1 d . . . C(36) C 0.4820(2) 0.1304(2) 0.2667(3) 0.0592(8) Uani 1.00 1 d . . . C(37) C 0.3806(2) 0.1277(3) 0.2950(4) 0.0822(12) Uani 1.00 1 d . . . C(38) C 0.3710(3) 0.1422(3) 0.4136(4) 0.0873(14) Uani 1.00 1 d . . . C(39) C 0.4617(3) 0.1583(3) 0.5065(4) 0.0837(13) Uani 1.00 1 d . . . C(40) C 0.5634(2) 0.1618(2) 0.4817(3) 0.0604(9) Uani 1.00 1 d . . . C(41) C 0.7979(7) 0.1831(10) -0.0966(7) 0.182(4) Uani 1.00 1 d . . . H(1) H 0.8866 0.4271 0.9220 0.054 Uiso 1.00 1 c R . . H(2) H 0.8972 0.6106 0.9678 0.057 Uiso 1.00 1 c R . . H(3) H 0.8705 0.7054 0.8081 0.058 Uiso 1.00 1 c R . . H(4) H 0.8298 0.6158 0.6046 0.052 Uiso 1.00 1 c R . . H(5) H 0.9202 0.4079 0.3562 0.052 Uiso 1.00 1 c R . . H(6) H 0.9119 0.5021 0.2008 0.067 Uiso 1.00 1 c R . . H(7) H 0.7659 0.6321 0.1596 0.072 Uiso 1.00 1 c R . . H(8) H 0.6343 0.6726 0.2794 0.066 Uiso 1.00 1 c R . . H(9) H 0.6427 0.5814 0.4372 0.054 Uiso 1.00 1 c R . . H(10) H 0.7702 0.2644 0.2930 0.038 Uiso 1.00 1 c R . . H(11) H 0.6618 0.3082 0.1113 0.056 Uiso 1.00 1 c R . . H(12) H 0.5077 0.4018 0.0091 0.076 Uiso 1.00 1 c R . . H(13) H 0.3712 0.4857 0.1097 0.085 Uiso 1.00 1 c R . . H(14) H 0.3852 0.4748 0.3166 0.084 Uiso 1.00 1 c R . . H(15) H 0.5374 0.3815 0.4190 0.061 Uiso 1.00 1 c R . . H(16) H 0.9590 -0.0517 0.7747 0.053 Uiso 1.00 1 c R . . H(17) H 1.0065 -0.2312 0.7060 0.059 Uiso 1.00 1 c R . . H(18) H 0.9756 -0.3072 0.4928 0.058 Uiso 1.00 1 c R . . H(19) H 0.8873 -0.2016 0.3529 0.049 Uiso 1.00 1 c R . . H(20) H 0.9057 -0.0684 0.1997 0.065 Uiso 1.00 1 c R . . H(21) H 0.8474 -0.1708 0.0015 0.080 Uiso 1.00 1 c R . . H(22) H 0.6737 -0.2305 -0.0604 0.070 Uiso 1.00 1 c R . . H(23) H 0.5546 -0.1862 0.0739 0.068 Uiso 1.00 1 c R . . H(24) H 0.6093 -0.0829 0.2742 0.054 Uiso 1.00 1 c R . . H(25) H 0.6818 0.1155 0.2461 0.039 Uiso 1.00 1 c R . . H(26) H 0.4875 0.1196 0.1827 0.070 Uiso 1.00 1 c R . . H(27) H 0.3174 0.1155 0.2297 0.100 Uiso 1.00 1 c R . . H(28) H 0.3014 0.1412 0.4319 0.112 Uiso 1.00 1 c R . . H(29) H 0.4553 0.1671 0.5899 0.109 Uiso 1.00 1 c R . . H(30) H 0.6257 0.1733 0.5482 0.075 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) 0.04490(18) 0.02672(16) 0.02860(15) -0.00231(11) 0.00227(11) 0.00577(10) Cl(1) 0.190(3) 0.490(10) 0.121(2) -0.042(5) 0.056(2) -0.005(3) Cl(2) 0.417(9) 0.442(10) 0.148(3) 0.195(8) 0.114(4) 0.163(5) Cl(3) 0.340(17) 0.130(6) 0.283(14) -0.025(9) 0.065(14) -0.029(7) Cl(4) 0.275(14) 0.37(2) 0.43(2) -0.164(15) -0.190(16) 0.241(19) O(1) 0.0958(15) 0.0328(8) 0.0339(8) -0.0067(9) 0.0004(9) 0.0056(6) O(2) 0.0643(11) 0.0315(8) 0.0318(7) -0.0014(7) 0.0028(7) 0.0069(6) N(1) 0.0366(9) 0.0279(8) 0.0302(8) -0.0027(6) 0.0053(6) 0.0051(6) N(2) 0.0359(9) 0.0285(8) 0.0312(8) -0.0007(6) 0.0039(7) 0.0066(6) C(1) 0.0473(12) 0.0337(11) 0.0371(11) -0.0022(9) 0.0079(9) 0.0037(8) C(2) 0.0572(14) 0.0423(13) 0.0358(11) -0.0019(11) 0.0065(10) 0.0004(9) C(3) 0.0591(15) 0.0432(13) 0.0410(12) -0.0034(11) 0.0096(11) -0.0081(10) C(4) 0.0602(15) 0.0345(12) 0.0515(14) -0.0063(10) 0.0134(12) -0.0046(10) C(5) 0.0512(13) 0.0346(11) 0.0433(12) -0.0083(9) 0.0110(10) 0.0034(9) C(6) 0.0353(10) 0.0303(10) 0.0373(10) -0.0013(8) 0.0087(8) 0.0031(8) C(7) 0.0306(9) 0.0294(9) 0.0379(10) 0.0019(7) 0.0090(8) 0.0076(8) C(8) 0.0399(11) 0.0265(9) 0.0389(10) -0.0044(8) 0.0068(8) 0.0062(8) C(9) 0.0430(12) 0.0366(11) 0.0505(13) -0.0010(9) 0.0130(10) 0.0130(10) C(10) 0.0581(16) 0.0531(15) 0.0565(15) -0.0061(12) 0.0215(12) 0.0177(12) C(11) 0.078(2) 0.0469(14) 0.0542(15) -0.0072(13) 0.0130(14) 0.0240(12) C(12) 0.0606(16) 0.0377(13) 0.0668(17) 0.0044(11) 0.0070(13) 0.0228(12) C(13) 0.0467(13) 0.0340(11) 0.0538(14) 0.0026(9) 0.0123(10) 0.0109(10) C(14) 0.0364(10) 0.0312(9) 0.0287(9) -0.0013(8) 0.0080(8) 0.0075(7) C(15) 0.0397(11) 0.0303(10) 0.0391(11) -0.0061(8) 0.0008(9) 0.0101(8) C(16) 0.0593(15) 0.0415(12) 0.0378(12) -0.0056(11) -0.0007(10) 0.0135(9) C(17) 0.079(2) 0.0544(16) 0.0554(16) -0.0146(15) -0.0221(15) 0.0270(13) C(18) 0.0489(16) 0.0589(18) 0.105(2) -0.0036(13) -0.0144(17) 0.0404(19) C(19) 0.0395(14) 0.0554(17) 0.116(2) 0.0036(12) 0.0148(16) 0.0338(18) C(20) 0.0397(12) 0.0444(13) 0.0670(17) 0.0008(10) 0.0150(11) 0.0196(12) C(21) 0.0351(10) 0.0316(10) 0.0410(11) -0.0037(8) 0.0056(8) 0.0122(8) C(22) 0.0485(13) 0.0404(12) 0.0418(12) -0.0063(10) 0.0006(10) 0.0162(10) C(23) 0.0497(14) 0.0414(12) 0.0562(15) -0.0022(10) 0.0007(11) 0.0213(11) C(24) 0.0496(14) 0.0321(11) 0.0638(16) 0.0019(10) 0.0046(12) 0.0127(11) C(25) 0.0430(12) 0.0312(11) 0.0477(13) 0.0005(9) 0.0057(10) 0.0062(9) C(26) 0.0360(10) 0.0282(10) 0.0398(11) -0.0041(8) 0.0076(8) 0.0084(8) C(27) 0.0322(9) 0.0306(9) 0.0330(10) -0.0047(7) 0.0075(8) 0.0047(7) C(28) 0.0453(12) 0.0260(9) 0.0340(10) -0.0045(8) 0.0034(8) 0.0052(8) C(29) 0.0616(16) 0.0531(15) 0.0464(13) -0.0145(12) 0.0194(12) -0.0072(11) C(30) 0.099(2) 0.0556(17) 0.0441(14) -0.0150(16) 0.0262(15) -0.0088(12) C(31) 0.092(2) 0.0455(14) 0.0365(12) -0.0099(14) -0.0061(13) -0.0014(10) C(32) 0.0592(17) 0.0459(15) 0.0654(18) -0.0132(12) -0.0152(14) 0.0044(13) C(33) 0.0454(13) 0.0395(12) 0.0512(14) -0.0089(10) 0.0031(10) 0.0040(10) C(34) 0.0379(10) 0.0298(9) 0.0295(9) -0.0019(8) 0.0039(8) 0.0058(7) C(35) 0.0382(11) 0.0326(10) 0.0487(12) -0.0045(8) 0.0049(9) 0.0122(9) C(36) 0.0445(14) 0.0647(18) 0.0658(18) -0.0108(12) -0.0038(12) 0.0211(14) C(37) 0.0408(16) 0.093(2) 0.115(3) -0.0175(16) -0.0034(18) 0.041(2) C(38) 0.0527(19) 0.092(2) 0.135(3) -0.0111(18) 0.033(2) 0.042(2) C(39) 0.070(2) 0.108(3) 0.095(2) -0.012(2) 0.041(2) 0.037(2) C(40) 0.0551(16) 0.074(2) 0.0583(17) -0.0115(14) 0.0179(13) 0.0173(15) C(41) 0.151(7) 0.296(13) 0.122(5) -0.030(7) 0.041(5) 0.069(7) #============================================================================== _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction CrystalStructure _computing_structure_solution SIR97 _computing_structure_refinement CRYSTALS _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) O(1) 1.8752(15) yes . . Cu(1) O(2) 1.8946(17) yes . . Cu(1) N(1) 1.9677(18) yes . . Cu(1) N(2) 1.9346(15) yes . . Cl(1) Cl(3) 1.673(16) yes . . Cl(1) C(41) 1.694(10) yes . . Cl(2) Cl(3) 1.875(18) yes . . Cl(2) Cl(4) 1.24(2) yes . . Cl(2) C(41) 1.505(12) yes . . Cl(3) C(41) 1.62(2) yes . . Cl(4) C(41) 1.419(18) yes . . O(1) C(1) 1.305(3) yes . . O(2) C(21) 1.304(2) yes . . N(1) C(7) 1.307(2) yes . . N(1) C(14) 1.489(2) yes . . N(2) C(27) 1.303(2) yes . . N(2) C(34) 1.472(2) yes . . C(1) C(2) 1.415(3) yes . . C(1) C(6) 1.428(3) yes . . C(2) C(3) 1.369(3) yes . . C(3) C(4) 1.391(4) yes . . C(4) C(5) 1.365(3) yes . . C(5) C(6) 1.417(3) yes . . C(6) C(7) 1.455(2) yes . . C(7) C(8) 1.508(3) yes . . C(8) C(9) 1.391(3) yes . . C(8) C(13) 1.393(3) yes . . C(9) C(10) 1.388(4) yes . . C(10) C(11) 1.380(4) yes . . C(11) C(12) 1.376(5) yes . . C(12) C(13) 1.385(4) yes . . C(14) C(15) 1.510(2) yes . . C(14) C(34) 1.559(3) yes . . C(15) C(16) 1.384(3) yes . . C(15) C(20) 1.387(3) yes . . C(16) C(17) 1.393(4) yes . . C(17) C(18) 1.349(5) yes . . C(18) C(19) 1.395(6) yes . . C(19) C(20) 1.375(4) yes . . C(21) C(22) 1.415(3) yes . . C(21) C(26) 1.425(3) yes . . C(22) C(23) 1.365(3) yes . . C(23) C(24) 1.396(3) yes . . C(24) C(25) 1.365(3) yes . . C(25) C(26) 1.421(3) yes . . C(26) C(27) 1.451(3) yes . . C(27) C(28) 1.498(2) yes . . C(28) C(29) 1.388(4) yes . . C(28) C(33) 1.392(3) yes . . C(29) C(30) 1.387(3) yes . . C(30) C(31) 1.364(5) yes . . C(31) C(32) 1.370(5) yes . . C(32) C(33) 1.397(3) yes . . C(34) C(35) 1.521(3) yes . . C(35) C(36) 1.393(3) yes . . C(35) C(40) 1.379(4) yes . . C(36) C(37) 1.395(5) yes . . C(37) C(38) 1.349(7) yes . . C(38) C(39) 1.357(5) yes . . C(39) C(40) 1.384(5) yes . . C(2) H(1) 0.950 no . . C(3) H(2) 0.950 no . . C(4) H(3) 0.950 no . . C(5) H(4) 0.950 no . . C(9) H(5) 0.950 no . . C(10) H(6) 0.950 no . . C(11) H(7) 0.950 no . . C(12) H(8) 0.950 no . . C(13) H(9) 0.950 no . . C(14) H(10) 0.950 no . . C(16) H(11) 0.950 no . . C(17) H(12) 0.950 no . . C(18) H(13) 0.950 no . . C(19) H(14) 0.950 no . . C(20) H(15) 0.950 no . . C(22) H(16) 0.950 no . . C(23) H(17) 0.950 no . . C(24) H(18) 0.950 no . . C(25) H(19) 0.950 no . . C(29) H(20) 0.950 no . . C(30) H(21) 0.950 no . . C(31) H(22) 0.950 no . . C(32) H(23) 0.950 no . . C(33) H(24) 0.950 no . . C(34) H(25) 0.950 no . . C(36) H(26) 0.950 no . . C(37) H(27) 0.950 no . . C(38) H(28) 0.950 no . . C(39) H(29) 0.950 no . . C(40) H(30) 0.950 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 O(1) Cu(1) O(2) 88.61(7) yes . . . O(1) Cu(1) N(1) 92.97(7) yes . . . O(1) Cu(1) N(2) 172.89(9) yes . . . O(2) Cu(1) N(1) 178.39(6) yes . . . O(2) Cu(1) N(2) 92.15(7) yes . . . N(1) Cu(1) N(2) 86.33(7) yes . . . Cl(3) Cl(1) C(41) 57.3(8) yes . . . Cl(3) Cl(2) Cl(4) 116.7(10) yes . . . Cl(3) Cl(2) C(41) 55.8(7) yes . . . Cl(4) Cl(2) C(41) 61.3(10) yes . . . Cl(1) Cl(3) Cl(2) 107.2(8) yes . . . Cl(1) Cl(3) C(41) 62.0(7) yes . . . Cl(2) Cl(3) C(41) 50.4(6) yes . . . Cl(2) Cl(4) C(41) 68.5(10) yes . . . Cu(1) O(1) C(1) 127.09(16) yes . . . Cu(1) O(2) C(21) 127.04(15) yes . . . Cu(1) N(1) C(7) 124.52(13) yes . . . Cu(1) N(1) C(14) 111.72(12) yes . . . C(7) N(1) C(14) 121.03(19) yes . . . Cu(1) N(2) C(27) 128.06(14) yes . . . Cu(1) N(2) C(34) 109.98(12) yes . . . C(27) N(2) C(34) 121.75(15) yes . . . O(1) C(1) C(2) 116.9(2) yes . . . O(1) C(1) C(6) 125.0(2) yes . . . C(2) C(1) C(6) 118.1(2) yes . . . C(1) C(2) C(3) 121.9(2) yes . . . C(2) C(3) C(4) 120.1(2) yes . . . C(3) C(4) C(5) 119.7(2) yes . . . C(4) C(5) C(6) 122.4(2) yes . . . C(1) C(6) C(5) 117.7(2) yes . . . C(1) C(6) C(7) 123.1(2) yes . . . C(5) C(6) C(7) 119.1(2) yes . . . N(1) C(7) C(6) 122.0(2) yes . . . N(1) C(7) C(8) 120.12(18) yes . . . C(6) C(7) C(8) 117.90(19) yes . . . C(7) C(8) C(9) 118.03(19) yes . . . C(7) C(8) C(13) 122.9(2) yes . . . C(9) C(8) C(13) 119.0(2) yes . . . C(8) C(9) C(10) 120.8(2) yes . . . C(9) C(10) C(11) 119.7(3) yes . . . C(10) C(11) C(12) 119.7(3) yes . . . C(11) C(12) C(13) 121.2(2) yes . . . C(8) C(13) C(12) 119.4(2) yes . . . N(1) C(14) C(15) 115.92(16) yes . . . N(1) C(14) C(34) 108.37(18) yes . . . C(15) C(14) C(34) 109.96(17) yes . . . C(14) C(15) C(16) 119.1(2) yes . . . C(14) C(15) C(20) 122.5(2) yes . . . C(16) C(15) C(20) 118.3(2) yes . . . C(15) C(16) C(17) 120.3(2) yes . . . C(16) C(17) C(18) 120.9(3) yes . . . C(17) C(18) C(19) 119.5(3) yes . . . C(18) C(19) C(20) 119.9(3) yes . . . C(15) C(20) C(19) 121.0(3) yes . . . O(2) C(21) C(22) 117.41(19) yes . . . O(2) C(21) C(26) 124.9(2) yes . . . C(22) C(21) C(26) 117.64(19) yes . . . C(21) C(22) C(23) 122.0(2) yes . . . C(22) C(23) C(24) 120.8(2) yes . . . C(23) C(24) C(25) 118.6(2) yes . . . C(24) C(25) C(26) 122.8(2) yes . . . C(21) C(26) C(25) 118.0(2) yes . . . C(21) C(26) C(27) 122.75(18) yes . . . C(25) C(26) C(27) 118.87(19) yes . . . N(2) C(27) C(26) 121.86(17) yes . . . N(2) C(27) C(28) 120.27(18) yes . . . C(26) C(27) C(28) 117.80(17) yes . . . C(27) C(28) C(29) 119.3(2) yes . . . C(27) C(28) C(33) 121.1(2) yes . . . C(29) C(28) C(33) 119.5(2) yes . . . C(28) C(29) C(30) 119.9(3) yes . . . C(29) C(30) C(31) 120.9(3) yes . . . C(30) C(31) C(32) 119.7(2) yes . . . C(31) C(32) C(33) 121.0(2) yes . . . C(28) C(33) C(32) 119.0(2) yes . . . N(2) C(34) C(14) 108.29(16) yes . . . N(2) C(34) C(35) 108.5(2) yes . . . C(14) C(34) C(35) 114.83(17) yes . . . C(34) C(35) C(36) 119.2(2) yes . . . C(34) C(35) C(40) 123.1(2) yes . . . C(36) C(35) C(40) 117.6(2) yes . . . C(35) C(36) C(37) 120.2(3) yes . . . C(36) C(37) C(38) 121.0(3) yes . . . C(37) C(38) C(39) 119.4(4) yes . . . C(38) C(39) C(40) 121.1(4) yes . . . C(35) C(40) C(39) 120.8(2) yes . . . Cl(1) C(41) Cl(2) 126.6(8) yes . . . Cl(1) C(41) Cl(3) 60.7(6) yes . . . Cl(1) C(41) Cl(4) 149.3(10) yes . . . Cl(2) C(41) Cl(3) 73.8(9) yes . . . Cl(2) C(41) Cl(4) 50.3(10) yes . . . Cl(3) C(41) Cl(4) 123.6(13) yes . . . C(1) C(2) H(1) 119.0 no . . . C(3) C(2) H(1) 119.0 no . . . C(2) C(3) H(2) 119.9 no . . . C(4) C(3) H(2) 119.9 no . . . C(3) C(4) H(3) 120.2 no . . . C(5) C(4) H(3) 120.2 no . . . C(4) C(5) H(4) 118.8 no . . . C(6) C(5) H(4) 118.8 no . . . C(8) C(9) H(5) 119.6 no . . . C(10) C(9) H(5) 119.6 no . . . C(9) C(10) H(6) 120.2 no . . . C(11) C(10) H(6) 120.2 no . . . C(10) C(11) H(7) 120.1 no . . . C(12) C(11) H(7) 120.2 no . . . C(11) C(12) H(8) 119.4 no . . . C(13) C(12) H(8) 119.4 no . . . C(8) C(13) H(9) 120.3 no . . . C(12) C(13) H(9) 120.3 no . . . N(1) C(14) H(10) 107.4 no . . . C(15) C(14) H(10) 107.4 no . . . C(34) C(14) H(10) 107.4 no . . . C(15) C(16) H(11) 119.8 no . . . C(17) C(16) H(11) 119.8 no . . . C(16) C(17) H(12) 119.5 no . . . C(18) C(17) H(12) 119.5 no . . . C(17) C(18) H(13) 120.2 no . . . C(19) C(18) H(13) 120.2 no . . . C(18) C(19) H(14) 120.0 no . . . C(20) C(19) H(14) 120.0 no . . . C(15) C(20) H(15) 119.5 no . . . C(19) C(20) H(15) 119.5 no . . . C(21) C(22) H(16) 119.0 no . . . C(23) C(22) H(16) 119.0 no . . . C(22) C(23) H(17) 119.6 no . . . C(24) C(23) H(17) 119.6 no . . . C(23) C(24) H(18) 120.7 no . . . C(25) C(24) H(18) 120.7 no . . . C(24) C(25) H(19) 118.6 no . . . C(26) C(25) H(19) 118.6 no . . . C(28) C(29) H(20) 120.1 no . . . C(30) C(29) H(20) 120.1 no . . . C(29) C(30) H(21) 119.6 no . . . C(31) C(30) H(21) 119.6 no . . . C(30) C(31) H(22) 120.2 no . . . C(32) C(31) H(22) 120.1 no . . . C(31) C(32) H(23) 119.5 no . . . C(33) C(32) H(23) 119.5 no . . . C(28) C(33) H(24) 120.5 no . . . C(32) C(33) H(24) 120.5 no . . . N(2) C(34) H(25) 108.4 no . . . C(14) C(34) H(25) 108.4 no . . . C(35) C(34) H(25) 108.3 no . . . C(35) C(36) H(26) 119.9 no . . . C(37) C(36) H(26) 119.9 no . . . C(36) C(37) H(27) 119.5 no . . . C(38) C(37) H(27) 119.5 no . . . C(37) C(38) H(28) 120.3 no . . . C(39) C(38) H(28) 120.3 no . . . C(38) C(39) H(29) 119.5 no . . . C(40) C(39) H(29) 119.5 no . . . C(35) C(40) H(30) 119.6 no . . . C(39) C(40) H(30) 119.6 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 O(1) Cu(1) O(2) C(21) -172.2(2) ? . . . . O(2) Cu(1) O(1) C(1) 167.4(2) ? . . . . O(1) Cu(1) N(1) C(7) 25.4(2) ? . . . . O(1) Cu(1) N(1) C(14) -173.29(16) ? . . . . N(1) Cu(1) O(1) C(1) -12.2(2) ? . . . . O(1) Cu(1) N(2) C(27) -113.1(6) ? . . . . O(1) Cu(1) N(2) C(34) 61.6(7) ? . . . . N(2) Cu(1) O(1) C(1) -96.4(7) ? . . . . O(2) Cu(1) N(1) C(7) -142(2) ? . . . . O(2) Cu(1) N(1) C(14) 19(3) ? . . . . N(1) Cu(1) O(2) C(21) -5(3) ? . . . . O(2) Cu(1) N(2) C(27) -17.2(2) ? . . . . O(2) Cu(1) N(2) C(34) 157.57(16) ? . . . . N(2) Cu(1) O(2) C(21) 14.8(2) ? . . . . N(1) Cu(1) N(2) C(27) 162.3(2) ? . . . . N(1) Cu(1) N(2) C(34) -22.97(16) ? . . . . N(2) Cu(1) N(1) C(7) -161.7(2) ? . . . . N(2) Cu(1) N(1) C(14) -0.37(15) ? . . . . Cl(3) Cl(1) C(41) Cl(2) -35.3(10) ? . . . . Cl(3) Cl(1) C(41) Cl(4) -107(2) ? . . . . C(41) Cl(1) Cl(3) Cl(2) 23.0(6) ? . . . . Cl(3) Cl(2) Cl(4) C(41) -7.0(11) ? . . . . Cl(4) Cl(2) Cl(3) Cl(1) -19.2(15) ? . . . . Cl(4) Cl(2) Cl(3) C(41) 7.4(12) ? . . . . Cl(3) Cl(2) C(41) Cl(1) 31.7(9) ? . . . . Cl(3) Cl(2) C(41) Cl(4) 172.5(12) ? . . . . C(41) Cl(2) Cl(3) Cl(1) -26.6(8) ? . . . . Cl(4) Cl(2) C(41) Cl(1) -140.8(14) ? . . . . Cl(4) Cl(2) C(41) Cl(3) -172.5(12) ? . . . . Cl(1) Cl(3) C(41) Cl(2) 151.1(7) ? . . . . Cl(1) Cl(3) C(41) Cl(4) 144.1(12) ? . . . . Cl(2) Cl(3) C(41) Cl(1) -151.1(7) ? . . . . Cl(2) Cl(3) C(41) Cl(4) -6.9(11) ? . . . . Cl(2) Cl(4) C(41) Cl(1) 97(2) ? . . . . Cl(2) Cl(4) C(41) Cl(3) 8.7(14) ? . . . . Cu(1) O(1) C(1) C(2) -179.8(2) ? . . . . Cu(1) O(1) C(1) C(6) -1.6(4) ? . . . . Cu(1) O(2) C(21) C(22) 176.26(18) ? . . . . Cu(1) O(2) C(21) C(26) -4.1(3) ? . . . . Cu(1) N(1) C(7) C(6) -24.7(3) ? . . . . Cu(1) N(1) C(7) C(8) 153.84(16) ? . . . . Cu(1) N(1) C(14) C(15) 146.19(18) ? . . . . Cu(1) N(1) C(14) C(34) 22.0(2) ? . . . . C(7) N(1) C(14) C(15) -51.7(3) ? . . . . C(7) N(1) C(14) C(34) -175.89(19) ? . . . . C(14) N(1) C(7) C(6) 175.60(19) ? . . . . C(14) N(1) C(7) C(8) -5.9(3) ? . . . . Cu(1) N(2) C(27) C(26) 8.3(3) ? . . . . Cu(1) N(2) C(27) C(28) -174.72(17) ? . . . . Cu(1) N(2) C(34) C(14) 40.2(2) ? . . . . Cu(1) N(2) C(34) C(35) -85.07(17) ? . . . . C(27) N(2) C(34) C(14) -144.7(2) ? . . . . C(27) N(2) C(34) C(35) 90.1(2) ? . . . . C(34) N(2) C(27) C(26) -165.8(2) ? . . . . C(34) N(2) C(27) C(28) 11.1(3) ? . . . . O(1) C(1) C(2) C(3) 176.8(2) ? . . . . O(1) C(1) C(6) C(5) -174.7(2) ? . . . . O(1) C(1) C(6) C(7) 9.5(4) ? . . . . C(2) C(1) C(6) C(5) 3.5(3) ? . . . . C(2) C(1) C(6) C(7) -172.3(2) ? . . . . C(6) C(1) C(2) C(3) -1.6(4) ? . . . . C(1) C(2) C(3) C(4) -0.8(4) ? . . . . C(2) C(3) C(4) C(5) 1.0(4) ? . . . . C(3) C(4) C(5) C(6) 1.1(4) ? . . . . C(4) C(5) C(6) C(1) -3.4(3) ? . . . . C(4) C(5) C(6) C(7) 172.6(2) ? . . . . C(1) C(6) C(7) N(1) 4.9(3) ? . . . . C(1) C(6) C(7) C(8) -173.6(2) ? . . . . C(5) C(6) C(7) N(1) -170.8(2) ? . . . . C(5) C(6) C(7) C(8) 10.6(3) ? . . . . N(1) C(7) C(8) C(9) -74.9(2) ? . . . . N(1) C(7) C(8) C(13) 104.7(2) ? . . . . C(6) C(7) C(8) C(9) 103.7(2) ? . . . . C(6) C(7) C(8) C(13) -76.7(2) ? . . . . C(7) C(8) C(9) C(10) 177.4(2) ? . . . . C(7) C(8) C(13) C(12) -176.9(2) ? . . . . C(9) C(8) C(13) C(12) 2.6(3) ? . . . . C(13) C(8) C(9) C(10) -2.1(3) ? . . . . C(8) C(9) C(10) C(11) -0.1(3) ? . . . . C(9) C(10) C(11) C(12) 1.7(4) ? . . . . C(10) C(11) C(12) C(13) -1.2(4) ? . . . . C(11) C(12) C(13) C(8) -1.0(3) ? . . . . N(1) C(14) C(15) C(16) 141.8(2) ? . . . . N(1) C(14) C(15) C(20) -41.4(3) ? . . . . N(1) C(14) C(34) N(2) -40.0(2) ? . . . . N(1) C(14) C(34) C(35) 81.4(2) ? . . . . C(15) C(14) C(34) N(2) -167.69(18) ? . . . . C(15) C(14) C(34) C(35) -46.3(2) ? . . . . C(34) C(14) C(15) C(16) -94.9(2) ? . . . . C(34) C(14) C(15) C(20) 81.9(2) ? . . . . C(14) C(15) C(16) C(17) 177.4(2) ? . . . . C(14) C(15) C(20) C(19) -177.5(2) ? . . . . C(16) C(15) C(20) C(19) -0.6(4) ? . . . . C(20) C(15) C(16) C(17) 0.5(4) ? . . . . C(15) C(16) C(17) C(18) 0.2(3) ? . . . . C(16) C(17) C(18) C(19) -0.6(5) ? . . . . C(17) C(18) C(19) C(20) 0.4(5) ? . . . . C(18) C(19) C(20) C(15) 0.2(4) ? . . . . O(2) C(21) C(22) C(23) -176.7(2) ? . . . . O(2) C(21) C(26) C(25) 176.3(2) ? . . . . O(2) C(21) C(26) C(27) -11.3(4) ? . . . . C(22) C(21) C(26) C(25) -4.0(3) ? . . . . C(22) C(21) C(26) C(27) 168.3(2) ? . . . . C(26) C(21) C(22) C(23) 3.6(4) ? . . . . C(21) C(22) C(23) C(24) -0.5(4) ? . . . . C(22) C(23) C(24) C(25) -2.2(4) ? . . . . C(23) C(24) C(25) C(26) 1.6(4) ? . . . . C(24) C(25) C(26) C(21) 1.5(4) ? . . . . C(24) C(25) C(26) C(27) -171.2(2) ? . . . . C(21) C(26) C(27) N(2) 8.9(3) ? . . . . C(21) C(26) C(27) C(28) -168.1(2) ? . . . . C(25) C(26) C(27) N(2) -178.8(2) ? . . . . C(25) C(26) C(27) C(28) 4.2(3) ? . . . . N(2) C(27) C(28) C(29) 102.9(2) ? . . . . N(2) C(27) C(28) C(33) -79.4(3) ? . . . . C(26) C(27) C(28) C(29) -80.0(3) ? . . . . C(26) C(27) C(28) C(33) 97.7(2) ? . . . . C(27) C(28) C(29) C(30) 178.3(2) ? . . . . C(27) C(28) C(33) C(32) -178.2(2) ? . . . . C(29) C(28) C(33) C(32) -0.5(3) ? . . . . C(33) C(28) C(29) C(30) 0.6(4) ? . . . . C(28) C(29) C(30) C(31) -0.6(4) ? . . . . C(29) C(30) C(31) C(32) 0.5(4) ? . . . . C(30) C(31) C(32) C(33) -0.4(4) ? . . . . C(31) C(32) C(33) C(28) 0.4(4) ? . . . . N(2) C(34) C(35) C(36) -141.3(2) ? . . . . N(2) C(34) C(35) C(40) 38.6(3) ? . . . . C(14) C(34) C(35) C(36) 97.4(2) ? . . . . C(14) C(34) C(35) C(40) -82.7(3) ? . . . . C(34) C(35) C(36) C(37) -178.5(2) ? . . . . C(34) C(35) C(40) C(39) 178.8(3) ? . . . . C(36) C(35) C(40) C(39) -1.3(4) ? . . . . C(40) C(35) C(36) C(37) 1.5(4) ? . . . . C(35) C(36) C(37) C(38) -0.5(5) ? . . . . C(36) C(37) C(38) C(39) -0.9(6) ? . . . . C(37) C(38) C(39) C(40) 1.1(7) ? . . . . C(38) C(39) C(40) C(35) -0.0(6) ? . . . . #============================================================================== # End of CIF #==============================================================================