# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_[Cu(II)L(3-)]NEt4 _database_code_depnum_ccdc_archive 'CCDC 890157' #TrackingRef 'Cu_complex.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C40.50 H63 Cl Cu N4 O4' _chemical_formula_moiety 'C40.50 H63 Cl Cu N4 O4' _chemical_formula_weight 768.97 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,+Y,1/2-Z 3 -X,-Y,-Z 4 +X,-Y,1/2+Z 5 1/2+X,1/2+Y,+Z 6 1/2-X,1/2+Y,1/2-Z 7 1/2-X,1/2-Y,-Z 8 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 40.5296(17) _cell_length_b 9.2215(4) _cell_length_c 24.1373(9) _cell_angle_alpha 90.0000 _cell_angle_beta 112.2690(14) _cell_angle_gamma 90.0000 _cell_volume 8348.3(6) _cell_formula_units_Z 8 _cell_measurement_reflns_used 30306 _cell_measurement_theta_min 3.04 _cell_measurement_theta_max 27.49 _cell_measurement_temperature 103 #------------------------------------------------------------------------------ _exptl_crystal_description needle _exptl_crystal_colour brown _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.010 _exptl_crystal_density_diffrn 1.224 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3296.00 _exptl_absorpt_coefficient_mu 0.630 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.653 _exptl_absorpt_correction_T_max 0.994 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 103 _diffrn_radiation_type 'Mo Ka' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 38260 _diffrn_reflns_av_R_equivalents 0.0550 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -52 _diffrn_reflns_limit_h_max 52 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 29 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # 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 9531 _reflns_number_gt 7355 _reflns_threshold_expression F^2^>2.0s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0644 _refine_ls_wR_factor_ref 0.1861 _refine_ls_number_restraints ? _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 9531 _refine_ls_number_parameters 512 _refine_ls_goodness_of_fit_ref 0.951 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0050Fo^2^ + 1.0000s(Fo^2^)]/(4Fo^2^)' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 2.040 _refine_diff_density_min -1.340 _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) ; O O 0.011 0.006 ; 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) ; Cu Cu 0.320 1.265 ; 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) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 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 Cu1 Cu 0.138200(10) 0.15285(3) 0.247310(10) 0.01297(9) Uani 1.0 8 d . . . Cl1 Cl 0.01504(3) 0.53080(14) 0.31432(5) 0.0651(4) Uani 1.0 8 d . . . O1 O 0.09691(5) 0.1762(2) 0.17618(8) 0.0168(5) Uani 1.0 8 d . . . O2 O 0.11309(5) 0.0899(2) 0.29540(8) 0.0171(5) Uani 1.0 8 d . . . O3 O 0.26616(7) 0.1755(5) 0.23281(12) 0.0778(11) Uani 1.0 8 d . . . O4 O 0.27986(6) 0.0925(3) 0.32305(10) 0.0424(7) Uani 1.0 8 d . . . N1 N 0.16391(6) 0.2272(3) 0.20048(9) 0.0155(5) Uani 1.0 8 d . . . N2 N 0.18069(6) 0.1210(3) 0.31802(9) 0.0154(5) Uani 1.0 8 d . . . N3 N 0.25758(7) 0.1428(4) 0.27575(12) 0.0398(9) Uani 1.0 8 d . . . N4 N 0.12284(6) 0.6735(3) 0.23312(10) 0.0166(6) Uani 1.0 8 d . . . C1 C 0.19828(7) 0.2161(3) 0.21417(11) 0.0205(7) Uani 1.0 8 d . . . C2 C 0.22170(7) 0.1610(4) 0.26982(13) 0.0228(7) Uani 1.0 8 d . . . C3 C 0.21327(7) 0.1194(3) 0.31915(11) 0.0203(7) Uani 1.0 8 d . . . C4 C 0.17186(7) 0.0827(3) 0.36775(10) 0.0150(6) Uani 1.0 8 d . . . C5 C 0.19629(7) 0.0614(3) 0.42598(11) 0.0180(7) Uani 1.0 8 d . . . C6 C 0.18456(7) 0.0225(3) 0.47112(11) 0.0176(7) Uani 1.0 8 d . . . C7 C 0.14748(7) 0.0059(3) 0.45472(11) 0.0177(7) Uani 1.0 8 d . . . C8 C 0.12202(7) 0.0284(3) 0.39775(11) 0.0144(6) Uani 1.0 8 d . . . C9 C 0.13453(7) 0.0672(3) 0.35201(11) 0.0147(6) Uani 1.0 8 d . . . C10 C 0.21083(8) -0.0059(3) 0.53560(11) 0.0221(7) Uani 1.0 8 d . . . C11 C 0.24524(15) 0.0726(8) 0.54991(19) 0.123(3) Uani 1.0 8 d . . . C12 C 0.21814(16) -0.1657(5) 0.54361(19) 0.0809(16) Uani 1.0 8 d . . . C13 C 0.19508(14) 0.0387(7) 0.58098(15) 0.0696(15) Uani 1.0 8 d . . . C14 C 0.08187(7) 0.0135(3) 0.38260(11) 0.0165(7) Uani 1.0 8 d . . . C15 C 0.06244(8) 0.1557(3) 0.35573(13) 0.0230(8) Uani 1.0 8 d . . . C16 C 0.06609(8) -0.1094(3) 0.33698(13) 0.0220(7) Uani 1.0 8 d . . . C17 C 0.07351(8) -0.0230(3) 0.43806(13) 0.0243(8) Uani 1.0 8 d . . . C18 C 0.14009(7) 0.2795(3) 0.14426(10) 0.0141(6) Uani 1.0 8 d . . . C19 C 0.14991(7) 0.3629(3) 0.10457(11) 0.0151(6) Uani 1.0 8 d . . . C20 C 0.12377(7) 0.4114(3) 0.05150(11) 0.0155(6) Uani 1.0 8 d . . . C21 C 0.08831(7) 0.3686(3) 0.03937(11) 0.0162(6) Uani 1.0 8 d . . . C22 C 0.07763(7) 0.2863(3) 0.07786(11) 0.0147(6) Uani 1.0 8 d . . . C23 C 0.10433(7) 0.2446(3) 0.13316(11) 0.0144(6) Uani 1.0 8 d . . . C24 C 0.13202(8) 0.5139(3) 0.00857(11) 0.0206(7) Uani 1.0 8 d . . . C25 C 0.17180(9) 0.5441(4) 0.02692(13) 0.0299(8) Uani 1.0 8 d . . . C26 C 0.11853(10) 0.4493(4) -0.05506(12) 0.0352(9) Uani 1.0 8 d . . . C27 C 0.11347(10) 0.6597(3) 0.00722(15) 0.0334(9) Uani 1.0 8 d . . . C28 C 0.03872(7) 0.2416(3) 0.06242(11) 0.0164(6) Uani 1.0 8 d . . . C29 C 0.01444(8) 0.2843(3) -0.00151(12) 0.0228(7) Uani 1.0 8 d . . . C30 C 0.02408(8) 0.3135(4) 0.10582(13) 0.0248(7) Uani 1.0 8 d . . . C31 C 0.03667(8) 0.0756(3) 0.06782(12) 0.0223(7) Uani 1.0 8 d . . . C32 C 0.17430(9) 0.6686(4) 0.33619(14) 0.0349(9) Uani 1.0 8 d . . . C33 C 0.14035(8) 0.7397(3) 0.29521(12) 0.0222(7) Uani 1.0 8 d . . . C34 C 0.09146(9) 0.4774(4) 0.26985(14) 0.0316(9) Uani 1.0 8 d . . . C35 C 0.11532(8) 0.5139(3) 0.23666(12) 0.0224(7) Uani 1.0 8 d . . . C36 C 0.06819(10) 0.7168(4) 0.13677(14) 0.0357(9) Uani 1.0 8 d . . . C37 C 0.08856(7) 0.7577(3) 0.20210(12) 0.0208(7) Uani 1.0 8 d . . . C38 C 0.15750(11) 0.8355(4) 0.18831(16) 0.0375(10) Uani 1.0 8 d . . . C39 C 0.14733(8) 0.6829(3) 0.19843(13) 0.0226(7) Uani 1.0 8 d . . . C40 C 0.000000(10) 0.4239(7) 0.250000(10) 0.0555(18) Uani 1.0 4 d . . . H1 H 0.2076 0.2460 0.1863 0.0251 Uiso 1.0 8 calc R . . H2 H 0.2316 0.0883 0.3539 0.0237 Uiso 1.0 8 calc R . . H3 H 0.2205 0.0728 0.4346 0.0213 Uiso 1.0 8 calc R . . H4 H 0.1394 -0.0232 0.4843 0.0234 Uiso 1.0 8 calc R . . H5 H 0.2609 0.0523 0.5904 0.1313 Uiso 1.0 8 calc R . . H6 H 0.2570 0.0482 0.5233 0.1314 Uiso 1.0 8 calc R . . H7 H 0.2393 0.1738 0.5461 0.1313 Uiso 1.0 8 calc R . . H8 H 0.2323 -0.1868 0.5847 0.0809 Uiso 1.0 8 calc R . . H9 H 0.1954 -0.2124 0.5325 0.0812 Uiso 1.0 8 calc R . . H10 H 0.2301 -0.2011 0.5187 0.0811 Uiso 1.0 8 calc R . . H11 H 0.1903 0.1409 0.5764 0.0824 Uiso 1.0 8 calc R . . H12 H 0.1733 -0.0128 0.5743 0.0824 Uiso 1.0 8 calc R . . H13 H 0.2119 0.0193 0.6208 0.0822 Uiso 1.0 8 calc R . . H14 H 0.0653 0.1761 0.3188 0.0295 Uiso 1.0 8 calc R . . H15 H 0.0375 0.1457 0.3483 0.0292 Uiso 1.0 8 calc R . . H16 H 0.0723 0.2338 0.3834 0.0296 Uiso 1.0 8 calc R . . H17 H 0.0407 -0.1129 0.3261 0.0277 Uiso 1.0 8 calc R . . H18 H 0.0713 -0.0910 0.3020 0.0280 Uiso 1.0 8 calc R . . H19 H 0.0764 -0.2006 0.3542 0.0277 Uiso 1.0 8 calc R . . H20 H 0.0842 -0.1145 0.4540 0.0322 Uiso 1.0 8 calc R . . H21 H 0.0831 0.0510 0.4678 0.0322 Uiso 1.0 8 calc R . . H22 H 0.0482 -0.0290 0.4271 0.0322 Uiso 1.0 8 calc R . . H23 H 0.1737 0.3865 0.1136 0.0186 Uiso 1.0 8 calc R . . H24 H 0.0709 0.3967 0.0030 0.0184 Uiso 1.0 8 calc R . . H25 H 0.1844 0.4549 0.0286 0.0355 Uiso 1.0 8 calc R . . H26 H 0.1754 0.6078 -0.0018 0.0356 Uiso 1.0 8 calc R . . H27 H 0.1807 0.5892 0.0656 0.0358 Uiso 1.0 8 calc R . . H28 H 0.1313 0.3614 -0.0547 0.0422 Uiso 1.0 8 calc R . . H29 H 0.0935 0.4285 -0.0679 0.0421 Uiso 1.0 8 calc R . . H30 H 0.1223 0.5173 -0.0822 0.0423 Uiso 1.0 8 calc R . . H31 H 0.1175 0.7238 -0.0209 0.0417 Uiso 1.0 8 calc R . . H32 H 0.0883 0.6443 -0.0044 0.0415 Uiso 1.0 8 calc R . . H33 H 0.1230 0.7023 0.0464 0.0416 Uiso 1.0 8 calc R . . H34 H 0.0227 0.2383 -0.0295 0.0252 Uiso 1.0 8 calc R . . H35 H -0.0096 0.2540 -0.0092 0.0253 Uiso 1.0 8 calc R . . H36 H 0.0150 0.3877 -0.0059 0.0251 Uiso 1.0 8 calc R . . H37 H 0.0251 0.4169 0.1021 0.0299 Uiso 1.0 8 calc R . . H38 H -0.0002 0.2843 0.0960 0.0299 Uiso 1.0 8 calc R . . H39 H 0.0381 0.2855 0.1462 0.0299 Uiso 1.0 8 calc R . . H40 H 0.0422 0.0301 0.0366 0.0255 Uiso 1.0 8 calc R . . H41 H 0.0535 0.0450 0.1061 0.0255 Uiso 1.0 8 calc R . . H42 H 0.0131 0.0481 0.0641 0.0258 Uiso 1.0 8 calc R . . H43 H 0.1917 0.6740 0.3182 0.0412 Uiso 1.0 8 calc R . . H44 H 0.1833 0.7164 0.3744 0.0410 Uiso 1.0 8 calc R . . H45 H 0.1695 0.5687 0.3416 0.0410 Uiso 1.0 8 calc R . . H46 H 0.1454 0.8406 0.2901 0.0264 Uiso 1.0 8 calc R . . H47 H 0.1230 0.7342 0.3138 0.0264 Uiso 1.0 8 calc R . . H48 H 0.0688 0.5244 0.2505 0.0403 Uiso 1.0 8 calc R . . H49 H 0.0880 0.3745 0.2699 0.0404 Uiso 1.0 8 calc R . . H50 H 0.1023 0.5114 0.3104 0.0402 Uiso 1.0 8 calc R . . H51 H 0.1045 0.4804 0.1956 0.0284 Uiso 1.0 8 calc R . . H52 H 0.1383 0.4674 0.2560 0.0283 Uiso 1.0 8 calc R . . H53 H 0.0618 0.6161 0.1339 0.0375 Uiso 1.0 8 calc R . . H54 H 0.0470 0.7747 0.1206 0.0375 Uiso 1.0 8 calc R . . H55 H 0.0830 0.7345 0.1146 0.0374 Uiso 1.0 8 calc R . . H56 H 0.0730 0.7404 0.2235 0.0238 Uiso 1.0 8 calc R . . H57 H 0.0944 0.8601 0.2040 0.0238 Uiso 1.0 8 calc R . . H58 H 0.1729 0.8333 0.1664 0.0494 Uiso 1.0 8 calc R . . H59 H 0.1362 0.8884 0.1659 0.0490 Uiso 1.0 8 calc R . . H60 H 0.1695 0.8822 0.2262 0.0493 Uiso 1.0 8 calc R . . H61 H 0.1354 0.6369 0.1598 0.0300 Uiso 1.0 8 calc R . . H62 H 0.1691 0.6306 0.2208 0.0298 Uiso 1.0 8 calc R . . H63 H 0.0194 0.3632 0.2494 0.0667 Uiso 1.0 8 calc 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 Cu1 0.01214(18) 0.01688(19) 0.01001(17) -0.00052(11) 0.00434(13) 0.00194(10) Cl1 0.0536(7) 0.0793(8) 0.0653(7) -0.0179(6) 0.0257(6) 0.0092(6) O1 0.0134(9) 0.0240(9) 0.0127(9) -0.0025(8) 0.0045(7) 0.0025(7) O2 0.0149(9) 0.0243(10) 0.0122(9) -0.0016(8) 0.0053(7) 0.0032(7) O3 0.0209(14) 0.185(4) 0.0365(15) 0.0254(18) 0.0207(12) 0.0560(19) O4 0.0165(11) 0.086(2) 0.0239(11) 0.0137(12) 0.0072(9) 0.0250(12) N1 0.0148(11) 0.0193(11) 0.0109(10) -0.0008(9) 0.0034(9) 0.0027(8) N2 0.0136(11) 0.0215(11) 0.0109(10) -0.0020(9) 0.0043(9) 0.0005(8) N3 0.0153(13) 0.082(3) 0.0245(14) 0.0096(14) 0.0097(11) 0.0208(14) N4 0.0186(12) 0.0166(11) 0.0155(11) 0.0019(9) 0.0076(9) -0.0039(8) C1 0.0171(14) 0.0323(15) 0.0135(12) -0.0012(12) 0.0073(11) 0.0036(11) C2 0.0110(13) 0.0401(17) 0.0185(13) 0.0016(12) 0.0070(11) 0.0060(11) C3 0.0153(13) 0.0301(14) 0.0135(12) 0.0020(11) 0.0032(11) 0.0071(10) C4 0.0171(13) 0.0173(12) 0.0119(12) 0.0012(10) 0.0071(10) 0.0002(9) C5 0.0192(14) 0.0192(12) 0.0149(12) -0.0026(11) 0.0057(11) 0.0010(10) C6 0.0234(15) 0.0162(12) 0.0132(12) -0.0008(10) 0.0070(11) 0.0010(9) C7 0.0242(15) 0.0166(12) 0.0172(12) 0.0001(11) 0.0134(11) 0.0010(10) C8 0.0196(13) 0.0113(11) 0.0163(12) -0.0004(10) 0.0115(11) -0.0003(9) C9 0.0177(13) 0.0137(11) 0.0140(12) -0.0001(10) 0.0074(10) -0.0001(9) C10 0.0270(16) 0.0249(14) 0.0131(12) 0.0023(12) 0.0060(11) 0.0026(10) C11 0.083(4) 0.217(8) 0.028(3) -0.109(5) -0.026(3) 0.054(4) C12 0.111(5) 0.053(3) 0.038(3) 0.057(3) -0.017(3) -0.0046(18) C13 0.073(4) 0.118(4) 0.0147(16) 0.058(3) 0.0129(18) 0.011(2) C14 0.0182(14) 0.0164(12) 0.0187(12) 0.0010(10) 0.0114(11) -0.0018(10) C15 0.0229(15) 0.0210(14) 0.0297(15) 0.0045(11) 0.0152(13) 0.0019(11) C16 0.0213(14) 0.0196(13) 0.0286(15) -0.0040(11) 0.0135(12) -0.0034(11) C17 0.0268(16) 0.0257(15) 0.0282(15) -0.0027(12) 0.0193(13) 0.0005(11) C18 0.0145(12) 0.0162(12) 0.0102(11) 0.0012(10) 0.0032(10) -0.0001(9) C19 0.0174(13) 0.0163(12) 0.0123(12) -0.0030(10) 0.0063(10) -0.0021(9) C20 0.0210(14) 0.0131(12) 0.0121(11) -0.0011(10) 0.0060(10) -0.0019(9) C21 0.0181(13) 0.0157(12) 0.0121(12) 0.0007(10) 0.0027(10) -0.0007(9) C22 0.0168(13) 0.0123(11) 0.0128(11) 0.0001(10) 0.0033(10) -0.0040(9) C23 0.0162(13) 0.0142(12) 0.0133(11) -0.0004(10) 0.0063(10) -0.0002(9) C24 0.0271(15) 0.0194(13) 0.0128(12) -0.0043(11) 0.0048(11) 0.0017(10) C25 0.0313(17) 0.0361(17) 0.0217(14) -0.0084(14) 0.0093(13) 0.0075(12) C26 0.046(3) 0.0452(19) 0.0145(13) -0.0157(16) 0.0116(14) -0.0031(13) C27 0.048(3) 0.0227(15) 0.0336(17) 0.0011(14) 0.0199(16) 0.0110(12) C28 0.0150(13) 0.0166(12) 0.0162(12) -0.0018(10) 0.0042(10) -0.0018(9) C29 0.0168(14) 0.0252(14) 0.0209(13) 0.0008(11) 0.0008(11) -0.0007(11) C30 0.0175(14) 0.0314(15) 0.0256(14) -0.0012(12) 0.0083(12) -0.0053(12) C31 0.0200(14) 0.0216(14) 0.0220(14) -0.0056(11) 0.0041(11) -0.0002(10) C32 0.0235(17) 0.054(2) 0.0249(16) 0.0064(15) 0.0067(13) 0.0020(14) C33 0.0219(15) 0.0268(14) 0.0173(13) -0.0000(12) 0.0067(11) -0.0047(10) C34 0.0370(19) 0.0293(16) 0.0344(17) -0.0033(14) 0.0204(15) 0.0019(13) C35 0.0266(16) 0.0172(13) 0.0269(15) 0.0029(11) 0.0141(13) -0.0002(11) C36 0.037(2) 0.0295(16) 0.0263(16) -0.0015(14) -0.0038(14) -0.0010(13) C37 0.0210(14) 0.0170(13) 0.0218(14) 0.0023(11) 0.0051(12) -0.0012(10) C38 0.049(3) 0.0346(18) 0.0392(19) -0.0103(16) 0.0288(18) -0.0027(14) C39 0.0284(16) 0.0229(13) 0.0238(14) -0.0023(12) 0.0180(13) -0.0030(11) C40 0.038(4) 0.045(4) 0.085(5) 0.0000 0.024(4) 0.0000 #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'Il Milione (Burla, et al., 2007)' _computing_structure_refinement 'CRYSTALS (Carruthers, et al., 1999)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # 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 Cu1 O1 1.9018(16) yes . . Cu1 O2 1.901(3) yes . . Cu1 N1 1.930(3) yes . . Cu1 N2 1.9332(19) yes . . Cl1 C40 1.743(4) yes . . O1 C23 1.343(4) yes . . O2 C9 1.329(3) yes . . O3 N3 1.249(5) yes . . O4 N3 1.246(4) yes . . N1 C1 1.308(4) yes . . N1 C18 1.419(3) yes . . N2 C3 1.310(4) yes . . N2 C4 1.421(4) yes . . N3 C2 1.416(5) yes . . N4 C33 1.522(4) yes . . N4 C35 1.511(4) yes . . N4 C37 1.519(4) yes . . N4 C39 1.524(5) yes . . C1 C2 1.413(4) yes . . C2 C3 1.411(5) yes . . C4 C5 1.393(3) yes . . C4 C9 1.421(4) yes . . C5 C6 1.391(5) yes . . C6 C7 1.410(4) yes . . C6 C10 1.539(4) yes . . C7 C8 1.387(3) yes . . C8 C9 1.424(5) yes . . C8 C14 1.533(4) yes . . C10 C11 1.491(7) yes . . C10 C12 1.501(5) yes . . C10 C13 1.519(7) yes . . C14 C15 1.541(4) yes . . C14 C16 1.540(4) yes . . C14 C17 1.537(5) yes . . C18 C19 1.399(4) yes . . C18 C23 1.408(4) yes . . C19 C20 1.391(3) yes . . C20 C21 1.410(4) yes . . C20 C24 1.530(5) yes . . C21 C22 1.390(5) yes . . C22 C23 1.416(3) yes . . C22 C28 1.533(4) yes . . C24 C25 1.527(5) yes . . C24 C26 1.541(4) yes . . C24 C27 1.535(5) yes . . C28 C29 1.534(4) yes . . C28 C30 1.536(5) yes . . C28 C31 1.542(4) yes . . C32 C33 1.507(4) yes . . C34 C35 1.509(6) yes . . C36 C37 1.524(4) yes . . C38 C39 1.512(5) yes . . C1 H1 0.930 no . . C3 H2 0.930 no . . C5 H3 0.930 no . . C7 H4 0.930 no . . C11 H5 0.960 no . . C11 H6 0.960 no . . C11 H7 0.960 no . . C12 H8 0.960 no . . C12 H9 0.960 no . . C12 H10 0.960 no . . C13 H11 0.960 no . . C13 H12 0.960 no . . C13 H13 0.960 no . . C15 H14 0.960 no . . C15 H15 0.960 no . . C15 H16 0.960 no . . C16 H17 0.960 no . . C16 H18 0.960 no . . C16 H19 0.960 no . . C17 H20 0.960 no . . C17 H21 0.960 no . . C17 H22 0.960 no . . C19 H23 0.930 no . . C21 H24 0.930 no . . C25 H25 0.960 no . . C25 H26 0.960 no . . C25 H27 0.960 no . . C26 H28 0.960 no . . C26 H29 0.960 no . . C26 H30 0.960 no . . C27 H31 0.960 no . . C27 H32 0.960 no . . C27 H33 0.960 no . . C29 H34 0.960 no . . C29 H35 0.960 no . . C29 H36 0.960 no . . C30 H37 0.960 no . . C30 H38 0.960 no . . C30 H39 0.960 no . . C31 H40 0.960 no . . C31 H41 0.960 no . . C31 H42 0.960 no . . C32 H43 0.960 no . . C32 H44 0.960 no . . C32 H45 0.960 no . . C33 H46 0.970 no . . C33 H47 0.970 no . . C34 H48 0.960 no . . C34 H49 0.960 no . . C34 H50 0.960 no . . C35 H51 0.970 no . . C35 H52 0.970 no . . C36 H53 0.960 no . . C36 H54 0.960 no . . C36 H55 0.960 no . . C37 H56 0.970 no . . C37 H57 0.970 no . . C38 H58 0.960 no . . C38 H59 0.960 no . . C38 H60 0.960 no . . C39 H61 0.970 no . . C39 H62 0.970 no . . C40 H63 0.970 no . . C40 H63 0.970 no . 2_555 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 O1 Cu1 O2 95.41(9) yes . . . O1 Cu1 N1 85.22(9) yes . . . O1 Cu1 N2 177.32(10) yes . . . O2 Cu1 N1 176.83(9) yes . . . O2 Cu1 N2 85.32(10) yes . . . N1 Cu1 N2 94.19(10) yes . . . Cu1 O1 C23 111.90(16) yes . . . Cu1 O2 C9 112.52(19) yes . . . Cu1 N1 C1 125.70(18) yes . . . Cu1 N1 C18 110.99(19) yes . . . C1 N1 C18 122.8(3) yes . . . Cu1 N2 C3 125.00(19) yes . . . Cu1 N2 C4 111.00(18) yes . . . C3 N2 C4 123.6(2) yes . . . O3 N3 O4 121.2(3) yes . . . O3 N3 C2 119.1(3) yes . . . O4 N3 C2 119.8(3) yes . . . C33 N4 C35 111.3(2) yes . . . C33 N4 C37 106.1(3) yes . . . C33 N4 C39 111.1(3) yes . . . C35 N4 C37 111.1(2) yes . . . C35 N4 C39 105.9(3) yes . . . C37 N4 C39 111.4(3) yes . . . N1 C1 C2 122.4(3) yes . . . N3 C2 C1 115.6(3) yes . . . N3 C2 C3 116.8(3) yes . . . C1 C2 C3 127.6(3) yes . . . N2 C3 C2 122.9(3) yes . . . N2 C4 C5 125.3(3) yes . . . N2 C4 C9 112.5(2) yes . . . C5 C4 C9 122.3(3) yes . . . C4 C5 C6 120.2(3) yes . . . C5 C6 C7 116.9(3) yes . . . C5 C6 C10 121.7(3) yes . . . C7 C6 C10 121.4(3) yes . . . C6 C7 C8 125.1(3) yes . . . C7 C8 C9 117.2(3) yes . . . C7 C8 C14 123.1(3) yes . . . C9 C8 C14 119.7(2) yes . . . O2 C9 C4 118.3(3) yes . . . O2 C9 C8 123.4(3) yes . . . C4 C9 C8 118.3(2) yes . . . C6 C10 C11 112.3(3) yes . . . C6 C10 C12 108.9(3) yes . . . C6 C10 C13 111.4(3) yes . . . C11 C10 C12 109.0(4) yes . . . C11 C10 C13 108.3(4) yes . . . C12 C10 C13 106.8(4) yes . . . C8 C14 C15 110.5(3) yes . . . C8 C14 C16 110.6(3) yes . . . C8 C14 C17 112.1(2) yes . . . C15 C14 C16 108.54(19) yes . . . C15 C14 C17 107.9(3) yes . . . C16 C14 C17 107.0(3) yes . . . N1 C18 C19 125.1(3) yes . . . N1 C18 C23 112.5(3) yes . . . C19 C18 C23 122.3(2) yes . . . C18 C19 C20 119.5(3) yes . . . C19 C20 C21 117.5(3) yes . . . C19 C20 C24 122.4(3) yes . . . C21 C20 C24 120.0(2) yes . . . C20 C21 C22 124.4(2) yes . . . C21 C22 C23 117.2(3) yes . . . C21 C22 C28 122.5(2) yes . . . C23 C22 C28 120.3(3) yes . . . O1 C23 C18 118.4(2) yes . . . O1 C23 C22 122.8(3) yes . . . C18 C23 C22 118.8(3) yes . . . C20 C24 C25 113.2(2) yes . . . C20 C24 C26 110.5(3) yes . . . C20 C24 C27 108.9(3) yes . . . C25 C24 C26 107.2(3) yes . . . C25 C24 C27 107.5(3) yes . . . C26 C24 C27 109.3(3) yes . . . C22 C28 C29 112.6(3) yes . . . C22 C28 C30 110.2(2) yes . . . C22 C28 C31 109.3(3) yes . . . C29 C28 C30 108.0(3) yes . . . C29 C28 C31 107.8(2) yes . . . C30 C28 C31 108.9(3) yes . . . N4 C33 C32 116.1(3) yes . . . N4 C35 C34 115.5(3) yes . . . N4 C37 C36 114.8(3) yes . . . N4 C39 C38 114.6(3) yes . . . Cl1 C40 Cl1 111.1(4) yes . . 2_555 N1 C1 H1 118.754 no . . . C2 C1 H1 118.848 no . . . N2 C3 H2 118.451 no . . . C2 C3 H2 118.602 no . . . C4 C5 H3 119.807 no . . . C6 C5 H3 119.957 no . . . C6 C7 H4 117.591 no . . . C8 C7 H4 117.258 no . . . C10 C11 H5 109.840 no . . . C10 C11 H6 112.877 no . . . C10 C11 H7 105.723 no . . . H5 C11 H6 109.430 no . . . H5 C11 H7 109.442 no . . . H6 C11 H7 109.435 no . . . C10 C12 H8 110.081 no . . . C10 C12 H9 106.368 no . . . C10 C12 H10 112.001 no . . . H8 C12 H9 109.437 no . . . H8 C12 H10 109.447 no . . . H9 C12 H10 109.440 no . . . C10 C13 H11 107.797 no . . . C10 C13 H12 110.845 no . . . C10 C13 H13 109.847 no . . . H11 C13 H12 109.440 no . . . H11 C13 H13 109.443 no . . . H12 C13 H13 109.440 no . . . C14 C15 H14 109.622 no . . . C14 C15 H15 109.309 no . . . C14 C15 H16 109.575 no . . . H14 C15 H15 109.443 no . . . H14 C15 H16 109.445 no . . . H15 C15 H16 109.433 no . . . C14 C16 H17 109.365 no . . . C14 C16 H18 109.195 no . . . C14 C16 H19 109.929 no . . . H17 C16 H18 109.454 no . . . H17 C16 H19 109.451 no . . . H18 C16 H19 109.432 no . . . C14 C17 H20 109.007 no . . . C14 C17 H21 109.669 no . . . C14 C17 H22 109.841 no . . . H20 C17 H21 109.444 no . . . H20 C17 H22 109.433 no . . . H21 C17 H22 109.432 no . . . C18 C19 H23 120.492 no . . . C20 C19 H23 120.011 no . . . C20 C21 H24 117.719 no . . . C22 C21 H24 117.864 no . . . C24 C25 H25 109.959 no . . . C24 C25 H26 109.477 no . . . C24 C25 H27 109.080 no . . . H25 C25 H26 109.442 no . . . H25 C25 H27 109.431 no . . . H26 C25 H27 109.438 no . . . C24 C26 H28 109.279 no . . . C24 C26 H29 109.395 no . . . C24 C26 H30 109.825 no . . . H28 C26 H29 109.438 no . . . H28 C26 H30 109.450 no . . . H29 C26 H30 109.438 no . . . C24 C27 H31 109.903 no . . . C24 C27 H32 109.494 no . . . C24 C27 H33 109.098 no . . . H31 C27 H32 109.456 no . . . H31 C27 H33 109.440 no . . . H32 C27 H33 109.434 no . . . C28 C29 H34 109.398 no . . . C28 C29 H35 109.676 no . . . C28 C29 H36 109.430 no . . . H34 C29 H35 109.447 no . . . H34 C29 H36 109.444 no . . . H35 C29 H36 109.432 no . . . C28 C30 H37 108.811 no . . . C28 C30 H38 109.667 no . . . C28 C30 H39 110.039 no . . . H37 C30 H38 109.432 no . . . H37 C30 H39 109.444 no . . . H38 C30 H39 109.432 no . . . C28 C31 H40 109.356 no . . . C28 C31 H41 109.374 no . . . C28 C31 H42 109.766 no . . . H40 C31 H41 109.434 no . . . H40 C31 H42 109.453 no . . . H41 C31 H42 109.445 no . . . C33 C32 H43 108.978 no . . . C33 C32 H44 110.526 no . . . C33 C32 H45 108.987 no . . . H43 C32 H44 109.442 no . . . H43 C32 H45 109.449 no . . . H44 C32 H45 109.440 no . . . N4 C33 H46 107.599 no . . . N4 C33 H47 106.558 no . . . C32 C33 H46 108.463 no . . . C32 C33 H47 108.460 no . . . H46 C33 H47 109.482 no . . . C35 C34 H48 109.077 no . . . C35 C34 H49 110.234 no . . . C35 C34 H50 109.197 no . . . H48 C34 H49 109.432 no . . . H48 C34 H50 109.447 no . . . H49 C34 H50 109.437 no . . . N4 C35 H51 105.960 no . . . N4 C35 H52 106.290 no . . . C34 C35 H51 109.814 no . . . C34 C35 H52 109.693 no . . . H51 C35 H52 109.364 no . . . C37 C36 H53 109.922 no . . . C37 C36 H54 109.466 no . . . C37 C36 H55 109.112 no . . . H53 C36 H54 109.441 no . . . H53 C36 H55 109.442 no . . . H54 C36 H55 109.444 no . . . N4 C37 H56 108.209 no . . . N4 C37 H57 108.184 no . . . C36 C37 H56 107.661 no . . . C36 C37 H57 108.444 no . . . H56 C37 H57 109.501 no . . . C39 C38 H58 110.096 no . . . C39 C38 H59 108.828 no . . . C39 C38 H60 109.578 no . . . H58 C38 H59 109.433 no . . . H58 C38 H60 109.456 no . . . H59 C38 H60 109.434 no . . . N4 C39 H61 108.107 no . . . N4 C39 H62 108.027 no . . . C38 C39 H61 108.646 no . . . C38 C39 H62 107.891 no . . . H61 C39 H62 109.500 no . . . Cl1 C40 H63 109.188 no . . . Cl1 C40 H63 108.922 no . . 2_555 Cl1 C40 H63 108.922 no 2_555 . . Cl1 C40 H63 109.188 no 2_555 . 2_555 H63 C40 H63 109.507 no . . 2_555 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 O1 Cu1 O2 C9 -177.54(12) no . . . . O2 Cu1 O1 C23 169.68(13) no . . . . O1 Cu1 N1 C1 -163.02(18) no . . . . O1 Cu1 N1 C18 8.95(13) no . . . . N1 Cu1 O1 C23 -7.20(13) no . . . . O2 Cu1 N2 C3 168.10(18) no . . . . O2 Cu1 N2 C4 -5.16(13) no . . . . N2 Cu1 O2 C9 5.06(13) no . . . . N1 Cu1 N2 C3 -15.04(18) no . . . . N1 Cu1 N2 C4 171.70(14) no . . . . N2 Cu1 N1 C1 14.35(18) no . . . . N2 Cu1 N1 C18 -173.68(14) no . . . . Cu1 O1 C23 C18 4.0(3) no . . . . Cu1 O1 C23 C22 -174.36(16) no . . . . Cu1 O2 C9 C4 -4.0(3) no . . . . Cu1 O2 C9 C8 175.94(15) no . . . . Cu1 N1 C1 C2 -7.6(4) no . . . . Cu1 N1 C18 C19 167.99(17) no . . . . Cu1 N1 C18 C23 -8.9(3) no . . . . C1 N1 C18 C19 -19.8(4) no . . . . C1 N1 C18 C23 163.3(3) no . . . . C18 N1 C1 C2 -178.6(2) no . . . . Cu1 N2 C3 C2 9.1(4) no . . . . Cu1 N2 C4 C5 -175.80(17) no . . . . Cu1 N2 C4 C9 4.3(3) no . . . . C3 N2 C4 C5 10.8(4) no . . . . C3 N2 C4 C9 -169.0(3) no . . . . C4 N2 C3 C2 -178.5(2) no . . . . O3 N3 C2 C1 0.1(5) no . . . . O3 N3 C2 C3 178.6(3) no . . . . O4 N3 C2 C1 -178.8(3) no . . . . O4 N3 C2 C3 -0.2(5) no . . . . C33 N4 C35 C34 58.7(3) no . . . . C35 N4 C33 C32 56.0(4) no . . . . C33 N4 C37 C36 175.1(3) no . . . . C37 N4 C33 C32 177.0(3) no . . . . C33 N4 C39 C38 -60.5(3) no . . . . C39 N4 C33 C32 -61.8(3) no . . . . C35 N4 C37 C36 -63.7(3) no . . . . C37 N4 C35 C34 -59.3(3) no . . . . C35 N4 C39 C38 178.52(17) no . . . . C39 N4 C35 C34 179.62(17) no . . . . C37 N4 C39 C38 57.7(3) no . . . . C39 N4 C37 C36 54.0(3) no . . . . N1 C1 C2 N3 174.2(3) no . . . . N1 C1 C2 C3 -4.2(5) no . . . . N3 C2 C3 N2 -175.1(3) no . . . . C1 C2 C3 N2 3.3(5) no . . . . N2 C4 C5 C6 -179.3(2) no . . . . N2 C4 C9 O2 -0.3(4) no . . . . N2 C4 C9 C8 179.77(19) no . . . . C5 C4 C9 O2 179.8(3) no . . . . C5 C4 C9 C8 -0.1(4) no . . . . C9 C4 C5 C6 0.6(4) no . . . . C4 C5 C6 C7 0.1(4) no . . . . C4 C5 C6 C10 178.3(2) no . . . . C5 C6 C7 C8 -1.4(4) no . . . . C5 C6 C10 C11 25.5(4) no . . . . C5 C6 C10 C12 -95.3(3) no . . . . C5 C6 C10 C13 147.1(3) no . . . . C7 C6 C10 C11 -156.4(3) no . . . . C7 C6 C10 C12 82.8(3) no . . . . C7 C6 C10 C13 -34.8(4) no . . . . C10 C6 C7 C8 -179.6(2) no . . . . C6 C7 C8 C9 1.9(4) no . . . . C6 C7 C8 C14 -178.1(2) no . . . . C7 C8 C9 O2 179.0(2) no . . . . C7 C8 C9 C4 -1.1(4) no . . . . C7 C8 C14 C15 122.6(3) no . . . . C7 C8 C14 C16 -117.1(3) no . . . . C7 C8 C14 C17 2.2(4) no . . . . C9 C8 C14 C15 -57.4(3) no . . . . C9 C8 C14 C16 62.9(3) no . . . . C9 C8 C14 C17 -177.74(19) no . . . . C14 C8 C9 O2 -1.0(4) no . . . . C14 C8 C9 C4 178.91(19) no . . . . N1 C18 C19 C20 -178.0(2) no . . . . N1 C18 C23 O1 3.4(4) no . . . . N1 C18 C23 C22 -178.16(19) no . . . . C19 C18 C23 O1 -173.6(3) no . . . . C19 C18 C23 C22 4.8(4) no . . . . C23 C18 C19 C20 -1.3(4) no . . . . C18 C19 C20 C21 -2.3(4) no . . . . C18 C19 C20 C24 174.5(2) no . . . . C19 C20 C21 C22 2.6(4) no . . . . C19 C20 C24 C25 5.7(4) no . . . . C19 C20 C24 C26 126.0(3) no . . . . C19 C20 C24 C27 -113.9(3) no . . . . C21 C20 C24 C25 -177.6(3) no . . . . C21 C20 C24 C26 -57.3(4) no . . . . C21 C20 C24 C27 62.9(3) no . . . . C24 C20 C21 C22 -174.3(3) no . . . . C20 C21 C22 C23 0.8(4) no . . . . C20 C21 C22 C28 -179.6(3) no . . . . C21 C22 C23 O1 174.0(3) no . . . . C21 C22 C23 C18 -4.4(4) no . . . . C21 C22 C28 C29 5.8(4) no . . . . C21 C22 C28 C30 -114.9(3) no . . . . C21 C22 C28 C31 125.5(3) no . . . . C23 C22 C28 C29 -174.6(2) no . . . . C23 C22 C28 C30 64.8(3) no . . . . C23 C22 C28 C31 -54.9(3) no . . . . C28 C22 C23 O1 -5.7(4) no . . . . C28 C22 C23 C18 176.0(2) no . . . . 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 Cu1 C2 3.219(3) no . . O1 C28 2.925(3) no . . O1 C30 3.066(4) no . . O1 C31 2.970(3) no . . O2 C14 2.923(4) no . . O2 C15 2.995(5) no . . O2 C16 3.076(4) no . . O3 C1 2.641(4) no . . O3 C3 3.549(5) no . . O4 C1 3.543(3) no . . O4 C3 2.676(4) no . . N1 C3 2.975(3) no . . N2 C1 2.986(4) no . . C1 C19 2.957(4) no . . C1 C23 3.571(4) no . . C3 C5 2.959(5) no . . C4 C7 2.731(5) no . . C5 C8 2.840(4) no . . C5 C11 2.898(5) no . . C5 C12 3.366(5) no . . C6 C9 2.851(4) no . . C7 C12 3.264(6) no . . C7 C13 2.940(4) no . . C7 C17 2.882(5) no . . C9 C15 3.067(5) no . . C9 C16 3.117(5) no . . C18 C21 2.732(3) no . . C19 C22 2.840(4) no . . C19 C25 2.890(5) no . . C19 C27 3.544(4) no . . C20 C23 2.837(5) no . . C21 C26 3.060(5) no . . C21 C27 3.073(5) no . . C21 C29 2.881(4) no . . C21 C30 3.574(5) no . . C23 C30 3.129(5) no . . C23 C31 3.027(4) no . . C32 C34 3.587(5) no . . C32 C35 3.028(4) no . . C32 C39 3.085(5) no . . C33 C34 3.038(5) no . . C33 C38 3.046(6) no . . C34 C37 3.037(5) no . . C35 C36 3.078(4) no . . C36 C38 3.526(6) no . . C36 C39 2.997(5) no . . C37 C38 3.023(6) no . . Cu1 C35 3.440(3) no . . Cu1 C38 3.471(4) no . 1_545 Cl1 C30 3.544(4) no . 2_555 O1 C35 3.400(4) no . . O2 C33 3.414(4) no . 1_545 O3 C32 3.413(6) no . 6_545 O3 C38 3.303(5) no . 6_545 O3 C39 3.262(4) no . 6_545 O4 C19 3.445(4) no . 6_545 O4 C25 3.431(4) no . 6_545 O4 C38 3.474(5) no . 6_545 O4 C39 3.291(5) no . 6_545 N1 C35 3.596(4) no . . C9 C33 3.362(4) no . 1_545 C18 C35 3.514(5) no . . C19 O4 3.445(4) no . 6_555 C23 C35 3.430(4) no . . C25 O4 3.431(4) no . 6_555 C30 Cl1 3.544(4) no . 2_555 C32 O3 3.413(6) no . 6_555 C33 O2 3.414(4) no . 1_565 C33 C9 3.362(4) no . 1_565 C34 C40 3.587(4) no . . C35 Cu1 3.440(3) no . . C35 O1 3.400(4) no . . C35 N1 3.596(4) no . . C35 C18 3.514(5) no . . C35 C23 3.430(4) no . . C38 Cu1 3.471(4) no . 1_565 C38 O3 3.303(5) no . 6_555 C38 O4 3.474(5) no . 6_555 C39 O3 3.262(4) no . 6_555 C39 O4 3.291(5) no . 6_555 C40 C34 3.587(4) no . . C40 C34 3.587(4) no . 2_555 O1 H37 3.5565 no . . O1 H39 2.4303 no . . O1 H40 3.5233 no . . O1 H41 2.2721 no . . O2 H14 2.3520 no . . O2 H16 3.4156 no . . O2 H18 2.4259 no . . O3 H1 2.2999 no . . O4 H2 2.3421 no . . N1 H23 2.7106 no . . N2 H3 2.6984 no . . N3 H1 2.5199 no . . N3 H2 2.5346 no . . N4 H43 2.7683 no . . N4 H44 3.3843 no . . N4 H45 2.7592 no . . N4 H48 2.7480 no . . N4 H49 3.3675 no . . N4 H50 2.7520 no . . N4 H53 2.7660 no . . N4 H54 3.3721 no . . N4 H55 2.7586 no . . N4 H58 3.3709 no . . N4 H59 2.7432 no . . N4 H60 2.7488 no . . C1 H2 3.3368 no . . C1 H23 2.7434 no . . C3 H1 3.3375 no . . C3 H3 2.7234 no . . C4 H2 2.5672 no . . C5 H2 2.6502 no . . C5 H4 3.2190 no . . C5 H6 2.6839 no . . C5 H7 2.9466 no . . C5 H10 3.2285 no . . C6 H5 3.3435 no . . C6 H6 2.7305 no . . C6 H7 2.6643 no . . C6 H8 3.3118 no . . C6 H9 2.5662 no . . C6 H10 2.7140 no . . C6 H11 2.6946 no . . C6 H12 2.7163 no . . C6 H13 3.3532 no . . C7 H3 3.2362 no . . C7 H9 2.9297 no . . C7 H11 3.0538 no . . C7 H12 2.6775 no . . C7 H16 3.5629 no . . C7 H19 3.5390 no . . C7 H20 2.7887 no . . C7 H21 2.7774 no . . C8 H14 2.7297 no . . C8 H15 3.3496 no . . C8 H16 2.6911 no . . C8 H17 3.3505 no . . C8 H18 2.6805 no . . C8 H19 2.7417 no . . C8 H20 2.7396 no . . C8 H21 2.7241 no . . C8 H22 3.3690 no . . C9 H3 3.2958 no . . C9 H4 3.2323 no . . C9 H14 2.7964 no . . C9 H16 3.2780 no . . C9 H18 2.7955 no . . C9 H19 3.4286 no . . C10 H3 2.7111 no . . C10 H4 2.6872 no . . C11 H3 2.5758 no . . C11 H8 2.6524 no . . C11 H9 3.2439 no . . C11 H10 2.6385 no . . C11 H11 2.6171 no . . C11 H12 3.2810 no . . C11 H13 2.5984 no . . C12 H3 3.4588 no . . C12 H4 3.2401 no . . C12 H5 2.6138 no . . C12 H6 2.6823 no . . C12 H7 3.2408 no . . C12 H11 3.2518 no . . C12 H12 2.6189 no . . C12 H13 2.6088 no . . C13 H4 2.6215 no . . C13 H5 2.5915 no . . C13 H6 3.2998 no . . C13 H7 2.5727 no . . C13 H8 2.5504 no . . C13 H9 2.5956 no . . C13 H10 3.2824 no . . C14 H4 2.6904 no . . C15 H17 2.6350 no . . C15 H18 2.7086 no . . C15 H19 3.3364 no . . C15 H20 3.3203 no . . C15 H21 2.6902 no . . C15 H22 2.6384 no . . C16 H14 2.6680 no . . C16 H15 2.6810 no . . C16 H16 3.3352 no . . C16 H20 2.6351 no . . C16 H21 3.3153 no . . C16 H22 2.6479 no . . C17 H4 2.4739 no . . C17 H14 3.3232 no . . C17 H15 2.6168 no . . C17 H16 2.7028 no . . C17 H17 2.6524 no . . C17 H18 3.3115 no . . C17 H19 2.6406 no . . C18 H1 2.5525 no . . C19 H1 2.6519 no . . C19 H24 3.2254 no . . C19 H25 2.8233 no . . C19 H27 2.7716 no . . C19 H33 3.4343 no . . C20 H25 2.7434 no . . C20 H26 3.3681 no . . C20 H27 2.7441 no . . C20 H28 2.7322 no . . C20 H29 2.6757 no . . C20 H30 3.3504 no . . C20 H31 3.3288 no . . C20 H32 2.6504 no . . C20 H33 2.6849 no . . C21 H23 3.2425 no . . C21 H28 3.3448 no . . C21 H29 2.7336 no . . C21 H32 2.7522 no . . C21 H33 3.3598 no . . C21 H34 2.8154 no . . C21 H36 2.7554 no . . C21 H37 3.4623 no . . C22 H34 2.7374 no . . C22 H35 3.3712 no . . C22 H36 2.7413 no . . C22 H37 2.6955 no . . C22 H38 3.3460 no . . C22 H39 2.6994 no . . C22 H40 2.7473 no . . C22 H41 2.6217 no . . C22 H42 3.3350 no . . C23 H23 3.2936 no . . C23 H24 3.2322 no . . C23 H37 3.4012 no . . C23 H39 2.8424 no . . C23 H40 3.3516 no . . C23 H41 2.6525 no . . C24 H23 2.7224 no . . C24 H24 2.6570 no . . C25 H23 2.5236 no . . C25 H28 2.6382 no . . C25 H29 3.3069 no . . C25 H30 2.6480 no . . C25 H31 2.6445 no . . C25 H32 3.3069 no . . C25 H33 2.6408 no . . C26 H24 2.8223 no . . C26 H25 2.6680 no . . C26 H26 2.6175 no . . C26 H27 3.3069 no . . C26 H31 2.6668 no . . C26 H32 2.7135 no . . C26 H33 3.3376 no . . C27 H24 2.9545 no . . C27 H25 3.3116 no . . C27 H26 2.6424 no . . C27 H27 2.6309 no . . C27 H28 3.3374 no . . C27 H29 2.7162 no . . C27 H30 2.6640 no . . C28 H24 2.6889 no . . C29 H24 2.4785 no . . C29 H37 2.6668 no . . C29 H38 2.6377 no . . C29 H39 3.3231 no . . C29 H40 2.6129 no . . C29 H41 3.3181 no . . C29 H42 2.7066 no . . C30 H34 3.3191 no . . C30 H35 2.6462 no . . C30 H36 2.6684 no . . C30 H40 3.3303 no . . C30 H41 2.7480 no . . C30 H42 2.6197 no . . C31 H34 2.6612 no . . C31 H35 2.6523 no . . C31 H36 3.3220 no . . C31 H37 3.3321 no . . C31 H38 2.6786 no . . C31 H39 2.6919 no . . C32 H50 3.1017 no . . C32 H52 2.6785 no . . C32 H60 3.2525 no . . C32 H62 2.7349 no . . C33 H48 3.3373 no . . C33 H50 2.7142 no . . C33 H51 3.3109 no . . C33 H52 2.6736 no . . C33 H56 2.6219 no . . C33 H57 2.5372 no . . C33 H59 3.3552 no . . C33 H60 2.7195 no . . C33 H61 3.3347 no . . C33 H62 2.6797 no . . C34 H45 3.0925 no . . C34 H47 2.7084 no . . C34 H53 3.2960 no . . C34 H56 2.6569 no . . C35 H43 3.3197 no . . C35 H45 2.6981 no . . C35 H46 3.3216 no . . C35 H47 2.6930 no . . C35 H53 2.7699 no . . C35 H55 3.4077 no . . C35 H56 2.6454 no . . C35 H57 3.3198 no . . C35 H61 2.5552 no . . C35 H62 2.5853 no . . C36 H48 3.2603 no . . C36 H51 2.7110 no . . C36 H59 3.0220 no . . C36 H61 2.6688 no . . C37 H46 2.5873 no . . C37 H47 2.5320 no . . C37 H48 2.7096 no . . C37 H50 3.3454 no . . C37 H51 2.6569 no . . C37 H52 3.3076 no . . C37 H59 2.6885 no . . C37 H60 3.3138 no . . C37 H61 2.7118 no . . C37 H62 3.3336 no . . C38 H43 3.2670 no . . C38 H46 2.6828 no . . C38 H55 3.0118 no . . C38 H57 2.7311 no . . C39 H43 2.7672 no . . C39 H45 3.3920 no . . C39 H46 2.6741 no . . C39 H47 3.3227 no . . C39 H51 2.5328 no . . C39 H52 2.5305 no . . C39 H53 3.2765 no . . C39 H55 2.6673 no . . C39 H56 3.3344 no . . C39 H57 2.7384 no . . H1 H23 2.1965 no . . H2 H3 2.1632 no . . H3 H5 3.4909 no . . H3 H6 2.1019 no . . H3 H7 2.6701 no . . H3 H10 3.1712 no . . H4 H9 2.7461 no . . H4 H11 2.8302 no . . H4 H12 2.0875 no . . H4 H13 3.5066 no . . H4 H20 2.2387 no . . H4 H21 2.2699 no . . H4 H22 3.4222 no . . H5 H8 2.4693 no . . H5 H9 3.4846 no . . H5 H10 2.8935 no . . H5 H11 2.8694 no . . H5 H12 3.4721 no . . H5 H13 2.3832 no . . H6 H8 3.0033 no . . H6 H9 3.5329 no . . H6 H10 2.5288 no . . H6 H11 3.5088 no . . H6 H13 3.4949 no . . H7 H8 3.4943 no . . H7 H10 3.5128 no . . H7 H11 2.3832 no . . H7 H12 3.4581 no . . H7 H13 2.8352 no . . H8 H11 3.4369 no . . H8 H12 2.8103 no . . H8 H13 2.3671 no . . H9 H11 3.4555 no . . H9 H12 2.4259 no . . H9 H13 2.9102 no . . H10 H12 3.5279 no . . H10 H13 3.4819 no . . H14 H17 2.8740 no . . H14 H18 2.5228 no . . H14 H19 3.5653 no . . H14 H21 3.5813 no . . H14 H22 3.5036 no . . H15 H17 2.4582 no . . H15 H18 3.0063 no . . H15 H19 3.5391 no . . H15 H20 3.4910 no . . H15 H21 2.9085 no . . H15 H22 2.4050 no . . H16 H17 3.5256 no . . H16 H18 3.5736 no . . H16 H20 3.5824 no . . H16 H21 2.5523 no . . H16 H22 2.9543 no . . H17 H20 2.9172 no . . H17 H21 3.5334 no . . H17 H22 2.4661 no . . H18 H20 3.5109 no . . H18 H22 3.5320 no . . H19 H20 2.4399 no . . H19 H21 3.5241 no . . H19 H22 2.9045 no . . H23 H25 2.3366 no . . H23 H26 3.4729 no . . H23 H27 2.2720 no . . H23 H33 3.5793 no . . H24 H28 3.2563 no . . H24 H29 2.2453 no . . H24 H32 2.4151 no . . H24 H33 3.4366 no . . H24 H34 2.3258 no . . H24 H35 3.4261 no . . H24 H36 2.1970 no . . H24 H37 3.5459 no . . H25 H28 2.4769 no . . H25 H29 3.5415 no . . H25 H30 2.9509 no . . H25 H31 3.5302 no . . H25 H33 3.5204 no . . H26 H28 2.8735 no . . H26 H29 3.5031 no . . H26 H30 2.4334 no . . H26 H31 2.4560 no . . H26 H32 3.5209 no . . H26 H33 2.9144 no . . H27 H28 3.5282 no . . H27 H30 3.5166 no . . H27 H31 2.8989 no . . H27 H32 3.5120 no . . H27 H33 2.4399 no . . H28 H31 3.5338 no . . H28 H32 3.5936 no . . H29 H31 2.9686 no . . H29 H32 2.5696 no . . H29 H33 3.5945 no . . H30 H31 2.4636 no . . H30 H32 2.9600 no . . H30 H33 3.5334 no . . H34 H37 3.5460 no . . H34 H38 3.5159 no . . H34 H40 2.4295 no . . H34 H41 3.5143 no . . H34 H42 3.0007 no . . H35 H37 2.9305 no . . H35 H38 2.4392 no . . H35 H39 3.5219 no . . H35 H40 2.8517 no . . H35 H41 3.5507 no . . H35 H42 2.5199 no . . H36 H37 2.4941 no . . H36 H38 2.9140 no . . H36 H39 3.5550 no . . H36 H40 3.5052 no . . H36 H42 3.5733 no . . H37 H42 3.5079 no . . H38 H40 3.5184 no . . H38 H41 3.0454 no . . H38 H42 2.4380 no . . H39 H40 3.5921 no . . H39 H41 2.5894 no . . H39 H42 2.8682 no . . H43 H46 2.3192 no . . H43 H47 2.8039 no . . H43 H52 2.8469 no . . H43 H60 2.8128 no . . H43 H62 2.2124 no . . H44 H46 2.3320 no . . H44 H47 2.3320 no . . H44 H50 3.5904 no . . H44 H52 3.5790 no . . H45 H46 2.8040 no . . H45 H47 2.3193 no . . H45 H49 3.5766 no . . H45 H50 2.5898 no . . H45 H52 2.1816 no . . H45 H62 2.9650 no . . H46 H52 3.5248 no . . H46 H56 2.9122 no . . H46 H57 2.3165 no . . H46 H58 3.5633 no . . H46 H59 2.9125 no . . H46 H60 2.1523 no . . H46 H61 3.5523 no . . H46 H62 2.9481 no . . H47 H48 2.8895 no . . H47 H50 2.2074 no . . H47 H51 3.5440 no . . H47 H52 3.0072 no . . H47 H56 2.3478 no . . H47 H57 2.7180 no . . H47 H60 3.5954 no . . H47 H62 3.5539 no . . H48 H51 2.3368 no . . H48 H52 2.8170 no . . H48 H53 2.8481 no . . H48 H56 2.1219 no . . H48 H57 3.5781 no . . H49 H51 2.3522 no . . H49 H52 2.3509 no . . H49 H56 3.5349 no . . H50 H51 2.8192 no . . H50 H52 2.3368 no . . H50 H56 2.8942 no . . H51 H53 2.1971 no . . H51 H54 3.5884 no . . H51 H55 2.9633 no . . H51 H56 2.9137 no . . H51 H57 3.5392 no . . H51 H61 2.2831 no . . H51 H62 2.8163 no . . H52 H56 3.5207 no . . H52 H61 2.7643 no . . H52 H62 2.3126 no . . H53 H56 2.3365 no . . H53 H57 2.8251 no . . H53 H61 2.8130 no . . H54 H56 2.3230 no . . H54 H57 2.3312 no . . H54 H59 3.5181 no . . H54 H61 3.5746 no . . H55 H56 2.8113 no . . H55 H57 2.3364 no . . H55 H58 3.4934 no . . H55 H59 2.4842 no . . H55 H61 2.1788 no . . H55 H62 3.5881 no . . H56 H61 3.5534 no . . H57 H59 2.2275 no . . H57 H60 2.8908 no . . H57 H61 3.0769 no . . H57 H62 3.5867 no . . H58 H61 2.3314 no . . H58 H62 2.3235 no . . H59 H61 2.3239 no . . H59 H62 2.8012 no . . H60 H61 2.8142 no . . H60 H62 2.3238 no . . Cu1 H46 3.0360 no . 1_545 Cu1 H49 3.0757 no . . Cu1 H51 3.3550 no . . Cu1 H52 2.9080 no . . Cu1 H57 3.1817 no . 1_545 Cu1 H59 3.1138 no . 1_545 Cu1 H60 2.9313 no . 1_545 Cl1 H16 3.5677 no . . Cl1 H17 3.4258 no . 1_565 Cl1 H19 3.3799 no . 1_565 Cl1 H29 3.3891 no . 4_565 Cl1 H37 3.2115 no . 2_555 Cl1 H38 3.3459 no . 2_555 Cl1 H39 3.4966 no . 2_555 Cl1 H48 3.1109 no . . Cl1 H48 3.1587 no . 2_555 Cl1 H50 3.5793 no . . O1 H49 3.0354 no . . O1 H51 2.8418 no . . O1 H52 3.3601 no . . O1 H57 3.0016 no . 1_545 O1 H59 3.1531 no . 1_545 O2 H46 2.6726 no . 1_545 O2 H47 3.3140 no . 1_545 O2 H49 2.7973 no . . O2 H57 2.9444 no . 1_545 O3 H8 3.3089 no . 4_554 O3 H13 3.2979 no . 4_554 O3 H43 2.4544 no . 6_545 O3 H58 3.0958 no . 6_545 O3 H60 3.0739 no . 6_545 O3 H62 2.4673 no . 6_545 O4 H1 3.2570 no . 6_545 O4 H11 3.3421 no . 7_556 O4 H23 2.7043 no . 6_545 O4 H25 3.5493 no . 6_545 O4 H27 2.5534 no . 6_545 O4 H58 2.8790 no . 6_545 O4 H61 3.3257 no . 6_545 O4 H62 2.6805 no . 6_545 N1 H51 3.3239 no . . N1 H52 2.9722 no . . N1 H59 3.3177 no . 1_545 N1 H60 3.2329 no . 1_545 N2 H46 2.9078 no . 1_545 N2 H60 3.0340 no . 1_545 N3 H58 3.1612 no . 6_545 N3 H62 2.9440 no . 6_545 C1 H13 3.3222 no . 4_554 C1 H60 3.3429 no . 1_545 C2 H60 3.2404 no . 1_545 C3 H60 3.1535 no . 1_545 C4 H44 3.4046 no . 1_545 C4 H46 2.8498 no . 1_545 C5 H7 3.4494 no . 7_556 C5 H44 3.3844 no . 1_545 C6 H26 3.5181 no . 4_565 C7 H28 3.4414 no . 4_555 C7 H31 2.9280 no . 4_565 C8 H31 3.0628 no . 4_565 C8 H46 3.5370 no . 1_545 C8 H47 3.3951 no . 1_545 C9 H46 2.7002 no . 1_545 C9 H47 3.1896 no . 1_545 C9 H49 3.5610 no . . C11 H3 3.5163 no . 7_556 C11 H7 3.5114 no . 7_556 C12 H10 3.2513 no . 7_546 C12 H23 3.5414 no . 4_555 C12 H25 2.9561 no . 4_555 C13 H1 3.5546 no . 4_555 C13 H27 3.4767 no . 4_565 C13 H58 2.8023 no . 4_565 C14 H31 3.2914 no . 4_565 C15 H31 3.1700 no . 4_565 C15 H38 3.3686 no . 2_555 C15 H49 3.3251 no . . C15 H63 3.1468 no . . C16 H47 2.9462 no . 1_545 C16 H56 3.1739 no . 1_545 C17 H31 3.2308 no . 4_565 C17 H34 3.1643 no . 4_555 C17 H40 3.0919 no . 4_555 C17 H42 3.5508 no . 2_555 C18 H12 3.5265 no . 4_554 C18 H51 2.8987 no . . C18 H52 3.2301 no . . C18 H61 3.3303 no . . C19 H9 3.2821 no . 4_554 C19 H12 3.5190 no . 4_554 C19 H51 3.5288 no . . C19 H61 3.0168 no . . C19 H62 3.5934 no . . C20 H20 3.5703 no . 4_554 C20 H61 3.2323 no . . C21 H20 3.0834 no . 4_554 C22 H20 3.4821 no . 4_554 C22 H51 3.1814 no . . C22 H53 3.4853 no . . C23 H51 2.6439 no . . C23 H52 3.4376 no . . C23 H59 3.5086 no . 1_545 C25 H6 3.5290 no . 6_555 C25 H9 3.1918 no . 4_554 C25 H11 3.1229 no . 4_564 C26 H16 3.4853 no . 4_564 C26 H19 3.1847 no . 4_554 C26 H20 3.4272 no . 4_554 C26 H50 3.0819 no . 4_564 C27 H11 3.4529 no . 4_564 C27 H16 2.9843 no . 4_564 C27 H21 2.9410 no . 4_564 C27 H55 3.3358 no . . C27 H61 3.4529 no . . C29 H22 3.4876 no . 4_554 C29 H36 3.2811 no . 3_565 C29 H40 3.5951 no . 3_555 C29 H42 3.4125 no . 3_555 C29 H54 3.0551 no . 3_565 C30 H15 3.4579 no . 2_555 C30 H51 3.5122 no . . C30 H53 3.1296 no . . C30 H63 3.5704 no . . C31 H35 3.3560 no . 3_555 C31 H40 3.3795 no . 3_555 C31 H42 3.2620 no . 3_555 C31 H54 3.0150 no . 1_545 C32 H5 3.2657 no . 7_556 C32 H8 3.5387 no . 7_556 C33 H18 3.2637 no . 1_565 C33 H19 3.4428 no . 1_565 C34 H14 3.3448 no . . C34 H30 3.3074 no . 4_565 C34 H39 3.4379 no . . C34 H63 2.9646 no . . C36 H35 3.1068 no . 3_565 C36 H37 3.2081 no . . C36 H41 3.1184 no . 1_565 C37 H18 3.0869 no . 1_565 C37 H41 3.4507 no . 1_565 C38 H11 3.4387 no . 4_564 C38 H12 3.4629 no . 4_564 C38 H13 3.4675 no . 4_564 C38 H33 3.4006 no . . C39 H33 3.4240 no . . C40 H14 3.4134 no . . C40 H14 3.4134 no . 2_555 C40 H15 3.4333 no . . C40 H15 3.4333 no . 2_555 C40 H48 2.9356 no . . C40 H48 2.9356 no . 2_555 C40 H49 3.4427 no . . C40 H49 3.4427 no . 2_555 H1 O4 3.2570 no . 6_555 H1 C13 3.5546 no . 4_554 H1 H8 3.0278 no . 4_554 H1 H9 3.5672 no . 4_554 H1 H12 3.3193 no . 4_554 H1 H13 2.9536 no . 4_554 H2 H5 3.5460 no . 7_556 H2 H7 3.1425 no . 7_556 H2 H27 3.3431 no . 6_545 H3 C11 3.5163 no . 7_556 H3 H7 2.7842 no . 7_556 H4 H28 3.2384 no . 4_555 H4 H31 2.8877 no . 4_565 H4 H33 3.4936 no . 4_565 H5 C32 3.2657 no . 7_556 H5 H2 3.5460 no . 7_556 H5 H43 3.1151 no . 7_556 H5 H44 3.2440 no . 7_556 H5 H45 2.8970 no . 7_556 H6 C25 3.5290 no . 6_545 H6 H7 3.0966 no . 7_556 H6 H10 3.4570 no . 7_546 H6 H25 3.1965 no . 6_545 H6 H26 3.0282 no . 6_545 H7 C5 3.4494 no . 7_556 H7 C11 3.5114 no . 7_556 H7 H2 3.1425 no . 7_556 H7 H3 2.7842 no . 7_556 H7 H6 3.0966 no . 7_556 H7 H7 3.0221 no . 7_556 H7 H26 3.1358 no . 4_565 H7 H27 3.3899 no . 4_565 H8 O3 3.3089 no . 4_555 H8 C32 3.5387 no . 7_556 H8 H1 3.0278 no . 4_555 H8 H10 3.5380 no . 7_546 H8 H23 3.2814 no . 4_555 H8 H25 3.1189 no . 4_555 H8 H43 3.0850 no . 7_556 H8 H44 3.1916 no . 7_556 H9 C19 3.2821 no . 4_555 H9 C25 3.1918 no . 4_555 H9 H1 3.5672 no . 4_555 H9 H23 2.9109 no . 4_555 H9 H25 2.2753 no . 4_555 H9 H28 2.9866 no . 4_555 H10 C12 3.2513 no . 7_546 H10 H6 3.4570 no . 7_546 H10 H8 3.5380 no . 7_546 H10 H10 2.3122 no . 7_546 H10 H25 3.0496 no . 4_555 H10 H44 3.3625 no . 1_545 H10 H44 3.4840 no . 7_556 H11 O4 3.3421 no . 7_556 H11 C25 3.1229 no . 4_565 H11 C27 3.4529 no . 4_565 H11 C38 3.4387 no . 4_565 H11 H26 2.9041 no . 4_565 H11 H27 2.5175 no . 4_565 H11 H31 3.2435 no . 4_565 H11 H33 2.9259 no . 4_565 H11 H58 2.5345 no . 4_565 H12 C18 3.5265 no . 4_555 H12 C19 3.5190 no . 4_555 H12 C38 3.4629 no . 4_565 H12 H1 3.3193 no . 4_555 H12 H23 3.5719 no . 4_555 H12 H33 3.4314 no . 4_565 H12 H58 2.7758 no . 4_565 H12 H59 3.3135 no . 4_565 H13 O3 3.2979 no . 4_555 H13 C1 3.3222 no . 4_555 H13 C38 3.4675 no . 4_565 H13 H1 2.9536 no . 4_555 H13 H58 2.6204 no . 4_565 H14 C34 3.3448 no . . H14 C40 3.4134 no . . H14 H49 2.5304 no . . H14 H50 3.4764 no . . H14 H63 2.6234 no . . H15 C30 3.4579 no . 2_555 H15 C40 3.4333 no . . H15 H38 2.6962 no . 2_555 H15 H39 3.3757 no . 2_555 H15 H42 3.5749 no . 2_555 H15 H63 2.9887 no . . H15 H63 3.2832 no . 2_555 H16 Cl1 3.5677 no . . H16 C26 3.4853 no . 4_565 H16 C27 2.9843 no . 4_565 H16 H29 3.3245 no . 4_565 H16 H30 2.9658 no . 4_565 H16 H31 2.3758 no . 4_565 H16 H32 2.7742 no . 4_565 H16 H38 3.1774 no . 2_555 H16 H49 3.3022 no . . H16 H50 3.5732 no . . H16 H63 3.3502 no . . H17 Cl1 3.4258 no . 1_545 H17 H56 3.4809 no . 1_545 H18 C33 3.2637 no . 1_545 H18 C37 3.0869 no . 1_545 H18 H46 3.1870 no . 1_545 H18 H47 2.5722 no . 1_545 H18 H56 2.4713 no . 1_545 H18 H57 2.8920 no . 1_545 H19 Cl1 3.3799 no . 1_545 H19 C26 3.1847 no . 4_555 H19 C33 3.4428 no . 1_545 H19 H28 2.8779 no . 4_555 H19 H29 2.7282 no . 4_555 H19 H30 3.4915 no . 4_555 H19 H47 2.5043 no . 1_545 H19 H48 3.4943 no . 1_545 H19 H50 3.1811 no . 1_545 H19 H56 3.1516 no . 1_545 H20 C20 3.5703 no . 4_555 H20 C21 3.0834 no . 4_555 H20 C22 3.4821 no . 4_555 H20 C26 3.4272 no . 4_555 H20 H24 2.9902 no . 4_555 H20 H28 3.0282 no . 4_555 H20 H29 2.9928 no . 4_555 H20 H34 2.9023 no . 4_555 H20 H40 3.1708 no . 4_555 H21 C27 2.9410 no . 4_565 H21 H31 2.4594 no . 4_565 H21 H32 2.8780 no . 4_565 H21 H33 3.0104 no . 4_565 H21 H40 2.8533 no . 4_555 H22 C29 3.4876 no . 4_555 H22 H34 2.5888 no . 4_555 H22 H38 3.4080 no . 2_555 H22 H40 2.7433 no . 4_555 H22 H42 2.6665 no . 2_555 H23 O4 2.7043 no . 6_555 H23 C12 3.5414 no . 4_554 H23 H8 3.2814 no . 4_554 H23 H9 2.9109 no . 4_554 H23 H12 3.5719 no . 4_554 H23 H61 3.2102 no . . H23 H62 3.4886 no . . H24 H20 2.9902 no . 4_554 H25 O4 3.5493 no . 6_555 H25 C12 2.9561 no . 4_554 H25 H6 3.1965 no . 6_555 H25 H8 3.1189 no . 4_554 H25 H9 2.2753 no . 4_554 H25 H10 3.0496 no . 4_554 H26 C6 3.5181 no . 4_564 H26 H6 3.0282 no . 6_555 H26 H7 3.1358 no . 4_564 H26 H11 2.9041 no . 4_564 H27 O4 2.5534 no . 6_555 H27 C13 3.4767 no . 4_564 H27 H2 3.3431 no . 6_555 H27 H7 3.3899 no . 4_564 H27 H11 2.5175 no . 4_564 H27 H58 3.4143 no . . H27 H61 3.4491 no . . H28 C7 3.4414 no . 4_554 H28 H4 3.2384 no . 4_554 H28 H9 2.9866 no . 4_554 H28 H19 2.8779 no . 4_554 H28 H20 3.0282 no . 4_554 H28 H44 3.2607 no . 4_564 H28 H45 3.4672 no . 4_564 H28 H47 3.1870 no . 4_564 H28 H50 3.2356 no . 4_564 H29 Cl1 3.3891 no . 4_564 H29 H16 3.3245 no . 4_564 H29 H19 2.7282 no . 4_554 H29 H20 2.9928 no . 4_554 H29 H50 3.1398 no . 4_564 H30 C34 3.3074 no . 4_564 H30 H16 2.9658 no . 4_564 H30 H19 3.4915 no . 4_554 H30 H45 3.2148 no . 4_564 H30 H47 3.4251 no . 4_564 H30 H49 3.4518 no . 4_564 H30 H50 2.4215 no . 4_564 H31 C7 2.9280 no . 4_564 H31 C8 3.0628 no . 4_564 H31 C14 3.2914 no . 4_564 H31 C15 3.1700 no . 4_564 H31 C17 3.2308 no . 4_564 H31 H4 2.8877 no . 4_564 H31 H11 3.2435 no . 4_564 H31 H16 2.3758 no . 4_564 H31 H21 2.4594 no . 4_564 H32 H16 2.7742 no . 4_564 H32 H21 2.8780 no . 4_564 H32 H35 3.4600 no . 3_565 H32 H38 3.4778 no . 3_565 H32 H55 3.0724 no . . H33 C38 3.4006 no . . H33 C39 3.4240 no . . H33 H4 3.4936 no . 4_564 H33 H11 2.9259 no . 4_564 H33 H12 3.4314 no . 4_564 H33 H21 3.0104 no . 4_564 H33 H55 2.7252 no . . H33 H58 3.0814 no . . H33 H59 3.2210 no . . H33 H61 2.6583 no . . H34 C17 3.1643 no . 4_554 H34 H20 2.9023 no . 4_554 H34 H22 2.5888 no . 4_554 H34 H40 3.5691 no . 3_555 H34 H42 2.9759 no . 3_555 H34 H54 2.8501 no . 3_565 H35 C31 3.3560 no . 3_555 H35 C36 3.1068 no . 3_565 H35 H32 3.4600 no . 3_565 H35 H36 3.3413 no . 3_565 H35 H40 2.8961 no . 3_555 H35 H42 3.0641 no . 3_555 H35 H53 3.1843 no . 3_565 H35 H54 2.5508 no . 3_565 H35 H55 3.0995 no . 3_565 H36 C29 3.2811 no . 3_565 H36 H35 3.3413 no . 3_565 H36 H36 2.4724 no . 3_565 H36 H37 2.9020 no . 3_565 H36 H53 3.4557 no . 3_565 H36 H54 3.3090 no . 3_565 H37 Cl1 3.2115 no . 2_555 H37 C36 3.2081 no . . H37 H36 2.9020 no . 3_565 H37 H48 3.4850 no . . H37 H51 3.2074 no . . H37 H53 2.3038 no . . H37 H54 3.4023 no . . H38 Cl1 3.3459 no . 2_555 H38 C15 3.3686 no . 2_555 H38 H15 2.6962 no . 2_555 H38 H16 3.1774 no . 2_555 H38 H22 3.4080 no . 2_555 H38 H32 3.4778 no . 3_565 H38 H63 3.5533 no . . H39 Cl1 3.4966 no . 2_555 H39 C34 3.4379 no . . H39 H15 3.3757 no . 2_555 H39 H48 3.2189 no . . H39 H49 3.0157 no . . H39 H51 3.0752 no . . H39 H53 3.2433 no . . H39 H63 2.9530 no . . H40 C17 3.0919 no . 4_554 H40 C29 3.5951 no . 3_555 H40 C31 3.3795 no . 3_555 H40 H20 3.1708 no . 4_554 H40 H21 2.8533 no . 4_554 H40 H22 2.7433 no . 4_554 H40 H34 3.5691 no . 3_555 H40 H35 2.8961 no . 3_555 H40 H40 3.2504 no . 3_555 H40 H42 2.7069 no . 3_555 H40 H54 3.0648 no . 1_545 H40 H55 3.3685 no . 1_545 H41 C36 3.1184 no . 1_545 H41 C37 3.4507 no . 1_545 H41 H54 2.5444 no . 1_545 H41 H55 3.0799 no . 1_545 H41 H57 2.8756 no . 1_545 H41 H59 3.4249 no . 1_545 H42 C17 3.5508 no . 2_555 H42 C29 3.4125 no . 3_555 H42 C31 3.2620 no . 3_555 H42 H15 3.5749 no . 2_555 H42 H22 2.6665 no . 2_555 H42 H34 2.9759 no . 3_555 H42 H35 3.0641 no . 3_555 H42 H40 2.7069 no . 3_555 H42 H42 3.0006 no . 3_555 H42 H54 2.9463 no . 1_545 H43 O3 2.4544 no . 6_555 H43 H5 3.1151 no . 7_556 H43 H8 3.0850 no . 7_556 H44 C4 3.4046 no . 1_565 H44 C5 3.3844 no . 1_565 H44 H5 3.2440 no . 7_556 H44 H8 3.1916 no . 7_556 H44 H10 3.3625 no . 1_565 H44 H10 3.4840 no . 7_556 H44 H28 3.2607 no . 4_565 H45 H5 2.8970 no . 7_556 H45 H28 3.4672 no . 4_565 H45 H30 3.2148 no . 4_565 H46 Cu1 3.0360 no . 1_565 H46 O2 2.6726 no . 1_565 H46 N2 2.9078 no . 1_565 H46 C4 2.8498 no . 1_565 H46 C8 3.5370 no . 1_565 H46 C9 2.7002 no . 1_565 H46 H18 3.1870 no . 1_565 H47 O2 3.3140 no . 1_565 H47 C8 3.3951 no . 1_565 H47 C9 3.1896 no . 1_565 H47 C16 2.9462 no . 1_565 H47 H18 2.5722 no . 1_565 H47 H19 2.5043 no . 1_565 H47 H28 3.1870 no . 4_565 H47 H30 3.4251 no . 4_565 H48 Cl1 3.1109 no . . H48 Cl1 3.1587 no . 2_555 H48 C40 2.9356 no . . H48 H19 3.4943 no . 1_565 H48 H37 3.4850 no . . H48 H39 3.2189 no . . H48 H63 2.4866 no . . H49 Cu1 3.0757 no . . H49 O1 3.0354 no . . H49 O2 2.7973 no . . H49 C9 3.5610 no . . H49 C15 3.3251 no . . H49 C40 3.4427 no . . H49 H14 2.5304 no . . H49 H16 3.3022 no . . H49 H30 3.4518 no . 4_565 H49 H39 3.0157 no . . H49 H63 2.6335 no . . H50 Cl1 3.5793 no . . H50 C26 3.0819 no . 4_565 H50 H14 3.4764 no . . H50 H16 3.5732 no . . H50 H19 3.1811 no . 1_565 H50 H28 3.2356 no . 4_565 H50 H29 3.1398 no . 4_565 H50 H30 2.4215 no . 4_565 H50 H63 3.4031 no . . H51 Cu1 3.3550 no . . H51 O1 2.8418 no . . H51 N1 3.3239 no . . H51 C18 2.8987 no . . H51 C19 3.5288 no . . H51 C22 3.1814 no . . H51 C23 2.6439 no . . H51 C30 3.5122 no . . H51 H37 3.2074 no . . H51 H39 3.0752 no . . H52 Cu1 2.9080 no . . H52 O1 3.3601 no . . H52 N1 2.9722 no . . H52 C18 3.2301 no . . H52 C23 3.4376 no . . H53 C22 3.4853 no . . H53 C30 3.1296 no . . H53 H35 3.1843 no . 3_565 H53 H36 3.4557 no . 3_565 H53 H37 2.3038 no . . H53 H39 3.2433 no . . H54 C29 3.0551 no . 3_565 H54 C31 3.0150 no . 1_565 H54 H34 2.8501 no . 3_565 H54 H35 2.5508 no . 3_565 H54 H36 3.3090 no . 3_565 H54 H37 3.4023 no . . H54 H40 3.0648 no . 1_565 H54 H41 2.5444 no . 1_565 H54 H42 2.9463 no . 1_565 H55 C27 3.3358 no . . H55 H32 3.0724 no . . H55 H33 2.7252 no . . H55 H35 3.0995 no . 3_565 H55 H40 3.3685 no . 1_565 H55 H41 3.0799 no . 1_565 H56 C16 3.1739 no . 1_565 H56 H17 3.4809 no . 1_565 H56 H18 2.4713 no . 1_565 H56 H19 3.1516 no . 1_565 H57 Cu1 3.1817 no . 1_565 H57 O1 3.0016 no . 1_565 H57 O2 2.9444 no . 1_565 H57 H18 2.8920 no . 1_565 H57 H41 2.8756 no . 1_565 H58 O3 3.0958 no . 6_555 H58 O4 2.8790 no . 6_555 H58 N3 3.1612 no . 6_555 H58 C13 2.8023 no . 4_564 H58 H11 2.5345 no . 4_564 H58 H12 2.7758 no . 4_564 H58 H13 2.6204 no . 4_564 H58 H27 3.4143 no . . H58 H33 3.0814 no . . H59 Cu1 3.1138 no . 1_565 H59 O1 3.1531 no . 1_565 H59 N1 3.3177 no . 1_565 H59 C23 3.5086 no . 1_565 H59 H12 3.3135 no . 4_564 H59 H33 3.2210 no . . H59 H41 3.4249 no . 1_565 H60 Cu1 2.9313 no . 1_565 H60 O3 3.0739 no . 6_555 H60 N1 3.2329 no . 1_565 H60 N2 3.0340 no . 1_565 H60 C1 3.3429 no . 1_565 H60 C2 3.2404 no . 1_565 H60 C3 3.1535 no . 1_565 H61 O4 3.3257 no . 6_555 H61 C18 3.3303 no . . H61 C19 3.0168 no . . H61 C20 3.2323 no . . H61 C27 3.4529 no . . H61 H23 3.2102 no . . H61 H27 3.4491 no . . H61 H33 2.6583 no . . H62 O3 2.4673 no . 6_555 H62 O4 2.6805 no . 6_555 H62 N3 2.9440 no . 6_555 H62 C19 3.5934 no . . H62 H23 3.4886 no . . H63 C15 3.1468 no . . H63 C30 3.5704 no . . H63 C34 2.9646 no . . H63 H14 2.6234 no . . H63 H15 2.9887 no . . H63 H15 3.2832 no . 2_555 H63 H16 3.3502 no . . H63 H38 3.5533 no . . H63 H39 2.9530 no . . H63 H48 2.4866 no . . H63 H49 2.6335 no . . H63 H50 3.4031 no . . data_[Cu(II)L(2-)] _database_code_depnum_ccdc_archive 'CCDC 890158' #TrackingRef 'Cu_complex.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C31 H42 Cu N3 O4' _chemical_formula_moiety 'C31 H42 Cu N3 O4' _chemical_formula_weight 584.24 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 13.6036(4) _cell_length_b 11.5230(4) _cell_length_c 19.6796(6) _cell_angle_alpha 90.0000 _cell_angle_beta 106.8925(8) _cell_angle_gamma 90.0000 _cell_volume 2951.76(14) _cell_formula_units_Z 4 _cell_measurement_reflns_used 20276 _cell_measurement_theta_min 3.02 _cell_measurement_theta_max 27.47 _cell_measurement_temperature 103 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.315 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1240.00 _exptl_absorpt_coefficient_mu 0.779 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.717 _exptl_absorpt_correction_T_max 0.925 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 103 _diffrn_radiation_type 'Mo Ka' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 28178 _diffrn_reflns_av_R_equivalents 0.0561 _diffrn_reflns_theta_max 27.47 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # 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 6740 _reflns_number_gt 4935 _reflns_threshold_expression F^2^>2.0s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0489 _refine_ls_wR_factor_ref 0.1488 _refine_ls_number_restraints ? _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 6740 _refine_ls_number_parameters 394 _refine_ls_goodness_of_fit_ref 0.979 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0025Fo^2^ + 1.0000s(Fo^2^)]/(4Fo^2^)' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 0.731 _refine_diff_density_min -1.000 _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) ; O O 0.011 0.006 ; 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) ; Cu Cu 0.320 1.265 ; 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 Cu1 Cu 0.26242(2) 0.09830(3) 0.20828(2) 0.02175(10) Uani 1.0 4 d . . . O1 O 0.30900(14) 0.19045(15) 0.29092(10) 0.0246(5) Uani 1.0 4 d . . . O2 O 0.33373(16) -0.04387(16) 0.24880(10) 0.0299(5) Uani 1.0 4 d . . . O3 O 0.0017(2) 0.2700(3) -0.02958(12) 0.0534(8) Uani 1.0 4 d . . . O4 O 0.03224(18) 0.10042(18) -0.06599(11) 0.0395(6) Uani 1.0 4 d . . . N1 N 0.17967(16) 0.23127(19) 0.16710(12) 0.0228(6) Uani 1.0 4 d . . . N2 N 0.22143(16) 0.00670(18) 0.12213(11) 0.0230(6) Uani 1.0 4 d . . . N3 N 0.04542(18) 0.1752(2) -0.01926(12) 0.0302(7) Uani 1.0 4 d . . . C1 C 0.1232(2) 0.2413(3) 0.10135(14) 0.0229(7) Uani 1.0 4 d . . . C2 C 0.1131(2) 0.1507(3) 0.05064(14) 0.0247(7) Uani 1.0 4 d . . . C3 C 0.1574(2) 0.0421(3) 0.06058(14) 0.0250(7) Uani 1.0 4 d . . . C4 C 0.2620(2) -0.1036(3) 0.13108(14) 0.0239(7) Uani 1.0 4 d . . . C5 C 0.2476(3) -0.1909(3) 0.07878(14) 0.0274(7) Uani 1.0 4 d . . . C6 C 0.2931(3) -0.2970(3) 0.09554(15) 0.0257(7) Uani 1.0 4 d . . . C7 C 0.3557(2) -0.3167(3) 0.16757(14) 0.0263(7) Uani 1.0 4 d . . . C8 C 0.3748(2) -0.2369(3) 0.22081(14) 0.0238(7) Uani 1.0 4 d . . . C9 C 0.3257(2) -0.1245(3) 0.20331(14) 0.0237(7) Uani 1.0 4 d . . . C10 C 0.2807(3) -0.3957(3) 0.04158(15) 0.0294(8) Uani 1.0 4 d . . . C11 C 0.2257(3) -0.4977(3) 0.06594(17) 0.0361(9) Uani 1.0 4 d . . . C12 C 0.3858(3) -0.4353(3) 0.03686(16) 0.0323(8) Uani 1.0 4 d . . . C13 C 0.2163(3) -0.3591(3) -0.03252(15) 0.0371(9) Uani 1.0 4 d . . . C14 C 0.4451(2) -0.2596(3) 0.29578(14) 0.0245(7) Uani 1.0 4 d . . . C15 C 0.5362(3) -0.1749(3) 0.31204(16) 0.0320(8) Uani 1.0 4 d . . . C16 C 0.3858(3) -0.2444(3) 0.35124(15) 0.0316(8) Uani 1.0 4 d . . . C17 C 0.4878(3) -0.3832(3) 0.30267(17) 0.0344(8) Uani 1.0 4 d . . . C18 C 0.1861(2) 0.3179(3) 0.21933(14) 0.0225(7) Uani 1.0 4 d . . . C19 C 0.1244(2) 0.4165(3) 0.20990(15) 0.0237(7) Uani 1.0 4 d . . . C20 C 0.13284(19) 0.4920(3) 0.26609(14) 0.0230(7) Uani 1.0 4 d . . . C21 C 0.2073(2) 0.4660(3) 0.33061(14) 0.0244(7) Uani 1.0 4 d . . . C22 C 0.2702(2) 0.3690(3) 0.34232(14) 0.0215(6) Uani 1.0 4 d . . . C23 C 0.25781(19) 0.2898(3) 0.28510(14) 0.0226(7) Uani 1.0 4 d . . . C24 C 0.0599(3) 0.5963(3) 0.25671(15) 0.0281(7) Uani 1.0 4 d . . . C25 C 0.0798(4) 0.6791(4) 0.2019(2) 0.0588(13) Uani 1.0 4 d . . . C26 C 0.0747(3) 0.6644(3) 0.32579(17) 0.0368(9) Uani 1.0 4 d . . . C27 C -0.0511(3) 0.5523(4) 0.2338(3) 0.0525(11) Uani 1.0 4 d . . . C28 C 0.3492(2) 0.3457(3) 0.41427(14) 0.0252(7) Uani 1.0 4 d . . . C29 C 0.3551(3) 0.4457(3) 0.46703(15) 0.0314(8) Uani 1.0 4 d . . . C30 C 0.4571(2) 0.3304(3) 0.40512(15) 0.0288(7) Uani 1.0 4 d . . . C31 C 0.3182(3) 0.2354(3) 0.44665(17) 0.0374(9) Uani 1.0 4 d . . . H1 H 0.0881 0.3104 0.0867 0.0279 Uiso 1.0 4 calc R . . H2 H 0.1413 -0.0092 0.0224 0.0298 Uiso 1.0 4 calc R . . H3 H 0.2073 -0.1763 0.0326 0.0323 Uiso 1.0 4 calc R . . H4 H 0.3856 -0.3896 0.1781 0.0324 Uiso 1.0 4 calc R . . H5 H 0.2288 -0.5655 0.0382 0.0449 Uiso 1.0 4 calc R . . H6 H 0.2590 -0.5135 0.1152 0.0450 Uiso 1.0 4 calc R . . H7 H 0.1552 -0.4776 0.0599 0.0448 Uiso 1.0 4 calc R . . H8 H 0.3774 -0.5023 0.0067 0.0402 Uiso 1.0 4 calc R . . H9 H 0.4174 -0.3741 0.0175 0.0404 Uiso 1.0 4 calc R . . H10 H 0.4288 -0.4548 0.0835 0.0404 Uiso 1.0 4 calc R . . H11 H 0.2437 -0.2884 -0.0453 0.0444 Uiso 1.0 4 calc R . . H12 H 0.2183 -0.4185 -0.0663 0.0443 Uiso 1.0 4 calc R . . H13 H 0.1465 -0.3466 -0.0325 0.0442 Uiso 1.0 4 calc R . . H14 H 0.5106 -0.0970 0.3037 0.0381 Uiso 1.0 4 calc R . . H15 H 0.5758 -0.1831 0.3609 0.0381 Uiso 1.0 4 calc R . . H16 H 0.5788 -0.1913 0.2820 0.0383 Uiso 1.0 4 calc R . . H17 H 0.4300 -0.2610 0.3979 0.0385 Uiso 1.0 4 calc R . . H18 H 0.3618 -0.1658 0.3496 0.0385 Uiso 1.0 4 calc R . . H19 H 0.3281 -0.2963 0.3404 0.0383 Uiso 1.0 4 calc R . . H20 H 0.5181 -0.3985 0.2652 0.0398 Uiso 1.0 4 calc R . . H21 H 0.5390 -0.3919 0.3477 0.0397 Uiso 1.0 4 calc R . . H22 H 0.4329 -0.4372 0.2996 0.0398 Uiso 1.0 4 calc R . . H23 H 0.0777 0.4321 0.1659 0.0280 Uiso 1.0 4 calc R . . H24 H 0.2145 0.5175 0.3681 0.0297 Uiso 1.0 4 calc R . . H25 H 0.0572 0.6447 0.1556 0.0752 Uiso 1.0 4 calc R . . H26 H 0.0432 0.7504 0.2020 0.0752 Uiso 1.0 4 calc R . . H27 H 0.1521 0.6948 0.2139 0.0754 Uiso 1.0 4 calc R . . H28 H 0.1444 0.6914 0.3424 0.0434 Uiso 1.0 4 calc R . . H29 H 0.0288 0.7296 0.3171 0.0434 Uiso 1.0 4 calc R . . H30 H 0.0604 0.6152 0.3611 0.0437 Uiso 1.0 4 calc R . . H31 H -0.0636 0.5099 0.1901 0.0599 Uiso 1.0 4 calc R . . H32 H -0.0614 0.5022 0.2700 0.0601 Uiso 1.0 4 calc R . . H33 H -0.0978 0.6167 0.2271 0.0599 Uiso 1.0 4 calc R . . H34 H 0.4060 0.4280 0.5110 0.0366 Uiso 1.0 4 calc R . . H35 H 0.3735 0.5163 0.4479 0.0366 Uiso 1.0 4 calc R . . H36 H 0.2895 0.4552 0.4753 0.0369 Uiso 1.0 4 calc R . . H37 H 0.5046 0.3078 0.4496 0.0329 Uiso 1.0 4 calc R . . H38 H 0.4549 0.2714 0.3703 0.0329 Uiso 1.0 4 calc R . . H39 H 0.4793 0.4023 0.3897 0.0329 Uiso 1.0 4 calc R . . H40 H 0.3658 0.2217 0.4926 0.0446 Uiso 1.0 4 calc R . . H41 H 0.2504 0.2450 0.4513 0.0445 Uiso 1.0 4 calc R . . H42 H 0.3189 0.1703 0.4163 0.0444 Uiso 1.0 4 calc 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 Cu1 0.02707(19) 0.01549(18) 0.02193(19) 0.00088(12) 0.00590(14) -0.00214(12) O1 0.0306(10) 0.0159(9) 0.0245(10) 0.0026(8) 0.0037(8) -0.0028(8) O2 0.0451(12) 0.0182(10) 0.0238(10) 0.0051(9) 0.0057(9) -0.0044(8) O3 0.0657(16) 0.0470(15) 0.0339(13) 0.0300(13) -0.0069(12) -0.0049(11) O4 0.0511(14) 0.0348(12) 0.0264(11) -0.0007(10) 0.0013(10) -0.0065(9) N1 0.0258(11) 0.0186(11) 0.0248(12) 0.0007(9) 0.0084(10) -0.0031(9) N2 0.0274(11) 0.0170(11) 0.0244(12) -0.0013(9) 0.0072(10) -0.0027(9) N3 0.0303(12) 0.0308(13) 0.0261(13) 0.0009(11) 0.0032(11) -0.0037(10) C1 0.0238(13) 0.0199(13) 0.0256(14) 0.0000(11) 0.0080(11) 0.0007(11) C2 0.0267(13) 0.0255(14) 0.0202(13) -0.0006(12) 0.0040(11) -0.0006(11) C3 0.0314(14) 0.0216(14) 0.0218(13) -0.0033(11) 0.0073(12) -0.0042(11) C4 0.0304(14) 0.0180(13) 0.0244(14) -0.0018(11) 0.0099(12) -0.0013(10) C5 0.0386(16) 0.0220(14) 0.0204(13) -0.0001(12) 0.0066(13) -0.0019(11) C6 0.0353(15) 0.0185(13) 0.0267(14) -0.0021(12) 0.0144(12) -0.0034(11) C7 0.0338(14) 0.0189(13) 0.0281(14) -0.0002(11) 0.0119(13) -0.0003(11) C8 0.0283(13) 0.0200(13) 0.0259(14) -0.0014(11) 0.0120(12) 0.0010(11) C9 0.0303(14) 0.0178(12) 0.0253(14) -0.0025(11) 0.0120(12) -0.0016(10) C10 0.0441(17) 0.0200(13) 0.0255(14) -0.0026(12) 0.0120(13) -0.0056(11) C11 0.0515(18) 0.0227(15) 0.0379(17) -0.0097(14) 0.0193(15) -0.0083(13) C12 0.0471(17) 0.0192(14) 0.0348(16) -0.0032(13) 0.0184(15) -0.0032(12) C13 0.056(2) 0.0289(16) 0.0257(15) -0.0007(15) 0.0111(15) -0.0090(12) C14 0.0306(14) 0.0214(13) 0.0227(13) 0.0014(11) 0.0096(12) -0.0006(10) C15 0.0340(15) 0.0301(15) 0.0312(16) -0.0029(13) 0.0084(13) -0.0009(13) C16 0.0418(17) 0.0317(16) 0.0228(14) 0.0050(14) 0.0118(13) 0.0037(12) C17 0.0432(17) 0.0262(15) 0.0303(16) 0.0070(13) 0.0053(14) 0.0007(12) C18 0.0265(13) 0.0192(13) 0.0221(13) -0.0028(11) 0.0074(11) -0.0010(10) C19 0.0263(13) 0.0210(13) 0.0231(13) 0.0010(11) 0.0061(11) -0.0005(10) C20 0.0222(12) 0.0190(13) 0.0299(14) 0.0005(11) 0.0107(12) -0.0001(11) C21 0.0283(13) 0.0198(13) 0.0262(14) 0.0008(11) 0.0100(12) -0.0009(11) C22 0.0230(12) 0.0184(12) 0.0240(13) -0.0025(10) 0.0084(11) 0.0012(10) C23 0.0240(13) 0.0154(12) 0.0303(14) -0.0002(10) 0.0109(12) -0.0011(11) C24 0.0306(14) 0.0231(14) 0.0293(15) 0.0076(12) 0.0066(12) -0.0039(11) C25 0.091(3) 0.042(2) 0.055(3) 0.042(2) 0.040(3) 0.0254(18) C26 0.0354(16) 0.0330(17) 0.0404(18) 0.0100(14) 0.0084(14) -0.0090(14) C27 0.0296(16) 0.048(2) 0.072(3) 0.0138(15) 0.0028(17) -0.027(2) C28 0.0334(14) 0.0200(13) 0.0210(13) 0.0007(12) 0.0061(12) 0.0005(11) C29 0.0394(16) 0.0291(15) 0.0232(14) 0.0044(13) 0.0051(13) -0.0035(12) C30 0.0280(14) 0.0261(14) 0.0281(14) 0.0008(12) 0.0015(12) -0.0030(12) C31 0.055(2) 0.0276(16) 0.0291(16) 0.0001(15) 0.0106(15) 0.0059(13) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'Il Milione (Burla, et al., 2007)' _computing_structure_refinement 'CRYSTALS (Carruthers, et al., 1999)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # 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 Cu1 O1 1.8908(19) yes . . Cu1 O2 1.9522(19) yes . . Cu1 N1 1.934(3) yes . . Cu1 N2 1.936(2) yes . . O1 C23 1.327(3) yes . . O2 C9 1.273(4) yes . . O3 N3 1.233(4) yes . . O4 N3 1.234(4) yes . . N1 C1 1.304(4) yes . . N1 C18 1.417(4) yes . . N2 C3 1.334(3) yes . . N2 C4 1.377(4) yes . . N3 C2 1.443(4) yes . . C1 C2 1.423(4) yes . . C2 C3 1.378(4) yes . . C4 C5 1.411(4) yes . . C4 C9 1.454(4) yes . . C5 C6 1.366(4) yes . . C6 C7 1.444(4) yes . . C6 C10 1.531(4) yes . . C7 C8 1.361(4) yes . . C8 C9 1.452(4) yes . . C8 C14 1.529(4) yes . . C10 C11 1.543(5) yes . . C10 C12 1.530(5) yes . . C10 C13 1.526(4) yes . . C14 C15 1.536(4) yes . . C14 C16 1.544(5) yes . . C14 C17 1.530(4) yes . . C18 C19 1.392(4) yes . . C18 C23 1.414(4) yes . . C19 C20 1.385(4) yes . . C20 C21 1.407(4) yes . . C20 C24 1.536(4) yes . . C21 C22 1.386(4) yes . . C22 C23 1.421(4) yes . . C22 C28 1.532(4) yes . . C24 C25 1.522(6) yes . . C24 C26 1.531(5) yes . . C24 C27 1.530(5) yes . . C28 C29 1.538(4) yes . . C28 C30 1.540(5) yes . . C28 C31 1.535(5) yes . . C1 H1 0.930 no . . C3 H2 0.930 no . . C5 H3 0.930 no . . C7 H4 0.930 no . . C11 H5 0.960 no . . C11 H6 0.960 no . . C11 H7 0.960 no . . C12 H8 0.960 no . . C12 H9 0.960 no . . C12 H10 0.960 no . . C13 H11 0.960 no . . C13 H12 0.960 no . . C13 H13 0.960 no . . C15 H14 0.960 no . . C15 H15 0.960 no . . C15 H16 0.960 no . . C16 H17 0.960 no . . C16 H18 0.960 no . . C16 H19 0.960 no . . C17 H20 0.960 no . . C17 H21 0.960 no . . C17 H22 0.960 no . . C19 H23 0.930 no . . C21 H24 0.930 no . . C25 H25 0.960 no . . C25 H26 0.960 no . . C25 H27 0.960 no . . C26 H28 0.960 no . . C26 H29 0.960 no . . C26 H30 0.960 no . . C27 H31 0.960 no . . C27 H32 0.960 no . . C27 H33 0.960 no . . C29 H34 0.960 no . . C29 H35 0.960 no . . C29 H36 0.960 no . . C30 H37 0.960 no . . C30 H38 0.960 no . . C30 H39 0.960 no . . C31 H40 0.960 no . . C31 H41 0.960 no . . C31 H42 0.960 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 O1 Cu1 O2 96.74(8) yes . . . O1 Cu1 N1 85.66(9) yes . . . O1 Cu1 N2 176.78(10) yes . . . O2 Cu1 N1 174.55(10) yes . . . O2 Cu1 N2 83.26(8) yes . . . N1 Cu1 N2 94.62(9) yes . . . Cu1 O1 C23 111.94(15) yes . . . Cu1 O2 C9 113.23(16) yes . . . Cu1 N1 C1 126.1(2) yes . . . Cu1 N1 C18 110.40(16) yes . . . C1 N1 C18 123.5(3) yes . . . Cu1 N2 C3 125.05(18) yes . . . Cu1 N2 C4 112.86(16) yes . . . C3 N2 C4 122.0(3) yes . . . O3 N3 O4 122.5(3) yes . . . O3 N3 C2 118.3(3) yes . . . O4 N3 C2 119.2(3) yes . . . N1 C1 C2 122.7(3) yes . . . N3 C2 C1 115.5(3) yes . . . N3 C2 C3 116.4(3) yes . . . C1 C2 C3 128.1(3) yes . . . N2 C3 C2 123.4(3) yes . . . N2 C4 C5 126.8(3) yes . . . N2 C4 C9 112.4(3) yes . . . C5 C4 C9 120.8(3) yes . . . C4 C5 C6 120.3(3) yes . . . C5 C6 C7 118.3(3) yes . . . C5 C6 C10 123.1(3) yes . . . C7 C6 C10 118.6(3) yes . . . C6 C7 C8 125.1(3) yes . . . C7 C8 C9 116.6(3) yes . . . C7 C8 C14 123.6(3) yes . . . C9 C8 C14 119.8(3) yes . . . O2 C9 C4 118.2(3) yes . . . O2 C9 C8 123.0(3) yes . . . C4 C9 C8 118.8(3) yes . . . C6 C10 C11 108.4(3) yes . . . C6 C10 C12 110.3(3) yes . . . C6 C10 C13 112.0(3) yes . . . C11 C10 C12 109.7(3) yes . . . C11 C10 C13 108.2(3) yes . . . C12 C10 C13 108.1(3) yes . . . C8 C14 C15 109.4(3) yes . . . C8 C14 C16 110.7(3) yes . . . C8 C14 C17 111.1(3) yes . . . C15 C14 C16 109.7(3) yes . . . C15 C14 C17 108.1(3) yes . . . C16 C14 C17 107.8(3) yes . . . N1 C18 C19 124.8(3) yes . . . N1 C18 C23 112.5(3) yes . . . C19 C18 C23 122.6(3) yes . . . C18 C19 C20 119.9(3) yes . . . C19 C20 C21 117.3(3) yes . . . C19 C20 C24 119.7(3) yes . . . C21 C20 C24 123.0(3) yes . . . C20 C21 C22 124.7(3) yes . . . C21 C22 C23 117.4(3) yes . . . C21 C22 C28 121.9(3) yes . . . C23 C22 C28 120.6(3) yes . . . O1 C23 C18 118.8(3) yes . . . O1 C23 C22 123.2(3) yes . . . C18 C23 C22 118.0(3) yes . . . C20 C24 C25 109.5(3) yes . . . C20 C24 C26 112.4(3) yes . . . C20 C24 C27 108.9(3) yes . . . C25 C24 C26 107.6(3) yes . . . C25 C24 C27 111.2(3) yes . . . C26 C24 C27 107.2(3) yes . . . C22 C28 C29 112.2(3) yes . . . C22 C28 C30 110.4(3) yes . . . C22 C28 C31 109.0(3) yes . . . C29 C28 C30 107.5(3) yes . . . C29 C28 C31 107.9(3) yes . . . C30 C28 C31 109.9(3) yes . . . N1 C1 H1 119.043 no . . . C2 C1 H1 118.290 no . . . N2 C3 H2 118.500 no . . . C2 C3 H2 118.129 no . . . C4 C5 H3 120.069 no . . . C6 C5 H3 119.657 no . . . C6 C7 H4 117.186 no . . . C8 C7 H4 117.680 no . . . C10 C11 H5 109.789 no . . . C10 C11 H6 109.209 no . . . C10 C11 H7 109.505 no . . . H5 C11 H6 109.439 no . . . H5 C11 H7 109.440 no . . . H6 C11 H7 109.445 no . . . C10 C12 H8 109.348 no . . . C10 C12 H9 109.777 no . . . C10 C12 H10 109.379 no . . . H8 C12 H9 109.440 no . . . H8 C12 H10 109.445 no . . . H9 C12 H10 109.438 no . . . C10 C13 H11 109.043 no . . . C10 C13 H12 109.925 no . . . C10 C13 H13 109.534 no . . . H11 C13 H12 109.441 no . . . H11 C13 H13 109.442 no . . . H12 C13 H13 109.441 no . . . C14 C15 H14 109.138 no . . . C14 C15 H15 109.359 no . . . C14 C15 H16 110.000 no . . . H14 C15 H15 109.447 no . . . H14 C15 H16 109.438 no . . . H15 C15 H16 109.445 no . . . C14 C16 H17 110.088 no . . . C14 C16 H18 108.918 no . . . C14 C16 H19 109.503 no . . . H17 C16 H18 109.434 no . . . H17 C16 H19 109.443 no . . . H18 C16 H19 109.439 no . . . C14 C17 H20 109.811 no . . . C14 C17 H21 109.494 no . . . C14 C17 H22 109.197 no . . . H20 C17 H21 109.446 no . . . H20 C17 H22 109.443 no . . . H21 C17 H22 109.435 no . . . C18 C19 H23 120.270 no . . . C20 C19 H23 119.798 no . . . C20 C21 H24 117.599 no . . . C22 C21 H24 117.701 no . . . C24 C25 H25 109.875 no . . . C24 C25 H26 109.689 no . . . C24 C25 H27 108.943 no . . . H25 C25 H26 109.441 no . . . H25 C25 H27 109.437 no . . . H26 C25 H27 109.440 no . . . C24 C26 H28 109.310 no . . . C24 C26 H29 109.419 no . . . C24 C26 H30 109.771 no . . . H28 C26 H29 109.440 no . . . H28 C26 H30 109.440 no . . . H29 C26 H30 109.446 no . . . C24 C27 H31 109.589 no . . . C24 C27 H32 108.955 no . . . C24 C27 H33 109.959 no . . . H31 C27 H32 109.439 no . . . H31 C27 H33 109.442 no . . . H32 C27 H33 109.441 no . . . C28 C29 H34 109.386 no . . . C28 C29 H35 109.750 no . . . C28 C29 H36 109.368 no . . . H34 C29 H35 109.434 no . . . H34 C29 H36 109.444 no . . . H35 C29 H36 109.445 no . . . C28 C30 H37 109.580 no . . . C28 C30 H38 109.314 no . . . C28 C30 H39 109.594 no . . . H37 C30 H38 109.445 no . . . H37 C30 H39 109.443 no . . . H38 C30 H39 109.452 no . . . C28 C31 H40 109.615 no . . . C28 C31 H41 109.337 no . . . C28 C31 H42 109.548 no . . . H40 C31 H41 109.441 no . . . H40 C31 H42 109.440 no . . . H41 C31 H42 109.446 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 O1 Cu1 O2 C9 -173.93(15) no . . . . O2 Cu1 O1 C23 -167.99(14) no . . . . O1 Cu1 N1 C1 174.6(2) no . . . . O1 Cu1 N1 C18 -7.02(14) no . . . . N1 Cu1 O1 C23 7.09(14) no . . . . O2 Cu1 N2 C3 175.8(2) no . . . . O2 Cu1 N2 C4 -1.52(15) no . . . . N2 Cu1 O2 C9 2.83(15) no . . . . N1 Cu1 N2 C3 0.8(2) no . . . . N1 Cu1 N2 C4 -176.48(15) no . . . . N2 Cu1 N1 C1 -2.2(2) no . . . . N2 Cu1 N1 C18 176.20(15) no . . . . Cu1 O1 C23 C18 -5.8(3) no . . . . Cu1 O1 C23 C22 173.14(18) no . . . . Cu1 O2 C9 C4 -3.6(4) no . . . . Cu1 O2 C9 C8 178.23(18) no . . . . Cu1 N1 C1 C2 2.0(4) no . . . . Cu1 N1 C18 C19 -170.0(2) no . . . . Cu1 N1 C18 C23 5.6(3) no . . . . C1 N1 C18 C19 8.5(5) no . . . . C1 N1 C18 C23 -175.9(3) no . . . . C18 N1 C1 C2 -176.3(3) no . . . . Cu1 N2 C3 C2 0.9(4) no . . . . Cu1 N2 C4 C5 -179.5(2) no . . . . Cu1 N2 C4 C9 0.1(3) no . . . . C3 N2 C4 C5 3.1(5) no . . . . C3 N2 C4 C9 -177.2(3) no . . . . C4 N2 C3 C2 177.9(3) no . . . . O3 N3 C2 C1 -0.6(4) no . . . . O3 N3 C2 C3 177.7(3) no . . . . O4 N3 C2 C1 -179.6(3) no . . . . O4 N3 C2 C3 -1.2(4) no . . . . N1 C1 C2 N3 178.4(3) no . . . . N1 C1 C2 C3 0.3(5) no . . . . N3 C2 C3 N2 -179.9(3) no . . . . C1 C2 C3 N2 -1.8(5) no . . . . N2 C4 C5 C6 180.0(3) no . . . . N2 C4 C9 O2 2.3(4) no . . . . N2 C4 C9 C8 -179.4(3) no . . . . C5 C4 C9 O2 -178.0(3) no . . . . C5 C4 C9 C8 0.2(5) no . . . . C9 C4 C5 C6 0.4(5) no . . . . C4 C5 C6 C7 -0.1(5) no . . . . C4 C5 C6 C10 179.9(3) no . . . . C5 C6 C7 C8 -1.0(5) no . . . . C5 C6 C10 C11 -116.8(3) no . . . . C5 C6 C10 C12 123.1(3) no . . . . C5 C6 C10 C13 2.6(5) no . . . . C7 C6 C10 C11 63.2(4) no . . . . C7 C6 C10 C12 -57.0(4) no . . . . C7 C6 C10 C13 -177.5(3) no . . . . C10 C6 C7 C8 179.0(3) no . . . . C6 C7 C8 C9 1.6(5) no . . . . C6 C7 C8 C14 -177.5(3) no . . . . C7 C8 C9 O2 177.0(3) no . . . . C7 C8 C9 C4 -1.2(4) no . . . . C7 C8 C14 C15 117.9(3) no . . . . C7 C8 C14 C16 -121.1(3) no . . . . C7 C8 C14 C17 -1.3(4) no . . . . C9 C8 C14 C15 -61.2(4) no . . . . C9 C8 C14 C16 59.8(4) no . . . . C9 C8 C14 C17 179.6(3) no . . . . C14 C8 C9 O2 -3.9(5) no . . . . C14 C8 C9 C4 178.0(3) no . . . . N1 C18 C19 C20 175.9(3) no . . . . N1 C18 C23 O1 -0.0(4) no . . . . N1 C18 C23 C22 -179.0(3) no . . . . C19 C18 C23 O1 175.8(3) no . . . . C19 C18 C23 C22 -3.3(5) no . . . . C23 C18 C19 C20 0.6(5) no . . . . C18 C19 C20 C21 1.9(4) no . . . . C18 C19 C20 C24 -176.1(3) no . . . . C19 C20 C21 C22 -2.0(5) no . . . . C19 C20 C24 C25 -65.0(3) no . . . . C19 C20 C24 C26 175.5(3) no . . . . C19 C20 C24 C27 56.9(4) no . . . . C21 C20 C24 C25 117.2(3) no . . . . C21 C20 C24 C26 -2.4(4) no . . . . C21 C20 C24 C27 -121.0(3) no . . . . C24 C20 C21 C22 176.0(3) no . . . . C20 C21 C22 C23 -0.6(5) no . . . . C20 C21 C22 C28 -179.5(3) no . . . . C21 C22 C23 O1 -175.8(3) no . . . . C21 C22 C23 C18 3.1(4) no . . . . C21 C22 C28 C29 -4.8(4) no . . . . C21 C22 C28 C30 -124.7(3) no . . . . C21 C22 C28 C31 114.6(3) no . . . . C23 C22 C28 C29 176.3(3) no . . . . C23 C22 C28 C30 56.5(4) no . . . . C23 C22 C28 C31 -64.3(4) no . . . . C28 C22 C23 O1 3.1(5) no . . . . C28 C22 C23 C18 -177.9(3) no . . . . 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 Cu1 C2 3.233(3) no . . O1 C28 2.936(4) no . . O1 C30 3.013(3) no . . O1 C31 3.074(4) no . . O2 C7 3.579(4) no . . O2 C14 2.918(4) no . . O2 C15 3.069(4) no . . O2 C16 3.012(4) no . . O3 C1 2.647(4) no . . O3 C3 3.514(4) no . . O4 C1 3.556(4) no . . O4 C3 2.663(3) no . . N1 C3 2.978(4) no . . N2 C1 2.991(4) no . . C1 C19 2.936(4) no . . C1 C23 3.591(4) no . . C3 C5 2.931(4) no . . C4 C7 2.763(4) no . . C5 C8 2.877(4) no . . C5 C11 3.551(4) no . . C5 C13 2.862(4) no . . C6 C9 2.846(4) no . . C7 C11 3.070(4) no . . C7 C12 3.044(5) no . . C7 C15 3.567(4) no . . C7 C17 2.848(4) no . . C9 C15 3.090(4) no . . C9 C16 3.110(4) no . . C18 C21 2.725(4) no . . C19 C22 2.832(4) no . . C19 C25 3.082(5) no . . C19 C27 3.004(5) no . . C20 C23 2.844(4) no . . C21 C25 3.592(5) no . . C21 C26 2.896(5) no . . C21 C29 2.858(4) no . . C21 C31 3.543(4) no . . C23 C30 3.071(4) no . . C23 C31 3.108(5) no . . Cu1 C17 3.473(4) no . 2_655 Cu1 C27 3.428(4) no . 2_545 O2 C17 3.431(5) no . 2_655 O3 C5 3.371(4) no . 3_555 O3 C25 3.300(5) no . 3_565 O4 N2 3.527(3) no . 3_555 O4 C2 3.566(4) no . 3_555 O4 C3 3.086(4) no . 3_555 N1 C26 3.587(5) no . 2_545 N2 O4 3.527(3) no . 3_555 C1 C11 3.469(5) no . 1_565 C1 C26 3.512(5) no . 2_545 C2 O4 3.566(4) no . 3_555 C3 O4 3.086(4) no . 3_555 C5 O3 3.371(4) no . 3_555 C11 C1 3.469(5) no . 1_545 C17 Cu1 3.473(4) no . 2_645 C17 O2 3.431(5) no . 2_645 C25 O3 3.300(5) no . 3_565 C26 N1 3.587(5) no . 2_555 C26 C1 3.512(5) no . 2_555 C27 Cu1 3.428(4) no . 2_555 O1 H38 2.3335 no . . O1 H39 3.5329 no . . O1 H41 3.5288 no . . O1 H42 2.4424 no . . O2 H14 2.4121 no . . O2 H18 2.3687 no . . O2 H19 3.4345 no . . O3 H1 2.2954 no . . O4 H2 2.3073 no . . N1 H23 2.6947 no . . N2 H3 2.7186 no . . N3 H1 2.5315 no . . N3 H2 2.5027 no . . C1 H2 3.3205 no . . C1 H23 2.6999 no . . C3 H1 3.3153 no . . C3 H3 2.7047 no . . C4 H2 2.5324 no . . C5 H2 2.6029 no . . C5 H4 3.2336 no . . C5 H7 3.5156 no . . C5 H9 3.5864 no . . C5 H11 2.6743 no . . C5 H13 2.8565 no . . C6 H5 3.3221 no . . C6 H6 2.5876 no . . C6 H7 2.7527 no . . C6 H8 3.3369 no . . C6 H9 2.7418 no . . C6 H10 2.6506 no . . C6 H11 2.6575 no . . C6 H12 3.3550 no . . C6 H13 2.7813 no . . C7 H3 3.2606 no . . C7 H6 2.6740 no . . C7 H7 3.4656 no . . C7 H9 3.3619 no . . C7 H10 2.6858 no . . C7 H16 3.5206 no . . C7 H19 3.5370 no . . C7 H20 2.6434 no . . C7 H22 2.8633 no . . C8 H14 2.6304 no . . C8 H15 3.3284 no . . C8 H16 2.7355 no . . C8 H17 3.3572 no . . C8 H18 2.7173 no . . C8 H19 2.6986 no . . C8 H20 2.6524 no . . C8 H21 3.3425 no . . C8 H22 2.7647 no . . C9 H3 3.3304 no . . C9 H4 3.2366 no . . C9 H14 2.7272 no . . C9 H16 3.4269 no . . C9 H18 2.8160 no . . C9 H19 3.3390 no . . C10 H3 2.7043 no . . C10 H4 2.6526 no . . C11 H4 2.8931 no . . C11 H8 2.6487 no . . C11 H9 3.3437 no . . C11 H10 2.7279 no . . C11 H11 3.3146 no . . C11 H12 2.7317 no . . C11 H13 2.5952 no . . C12 H4 2.8306 no . . C12 H5 2.6170 no . . C12 H6 2.7765 no . . C12 H7 3.3335 no . . C12 H11 2.7209 no . . C12 H12 2.5817 no . . C12 H13 3.3054 no . . C13 H3 2.4868 no . . C13 H5 2.7363 no . . C13 H6 3.3122 no . . C13 H7 2.5961 no . . C13 H8 2.6719 no . . C13 H9 2.6300 no . . C13 H10 3.3086 no . . C14 H4 2.6777 no . . C15 H17 2.7104 no . . C15 H18 2.6828 no . . C15 H19 3.3464 no . . C15 H20 2.7231 no . . C15 H21 2.5939 no . . C15 H22 3.3112 no . . C16 H14 2.7505 no . . C16 H15 2.6336 no . . C16 H16 3.3477 no . . C16 H20 3.3216 no . . C16 H21 2.7064 no . . C16 H22 2.5995 no . . C17 H4 2.4421 no . . C17 H14 3.3123 no . . C17 H15 2.6961 no . . C17 H16 2.6230 no . . C17 H17 2.6413 no . . C17 H18 3.3147 no . . C17 H19 2.6864 no . . C18 H1 2.5646 no . . C19 H1 2.6313 no . . C19 H24 3.2148 no . . C19 H25 2.8849 no . . C19 H27 3.2271 no . . C19 H31 2.6965 no . . C19 H32 3.2413 no . . C20 H25 2.7540 no . . C20 H26 3.3245 no . . C20 H27 2.5967 no . . C20 H28 2.7246 no . . C20 H29 3.3670 no . . C20 H30 2.7488 no . . C20 H31 2.6638 no . . C20 H32 2.6691 no . . C20 H33 3.3313 no . . C21 H23 3.2313 no . . C21 H27 3.4331 no . . C21 H28 2.7652 no . . C21 H30 2.8290 no . . C21 H32 3.5250 no . . C21 H35 2.7827 no . . C21 H36 2.7436 no . . C21 H41 3.4147 no . . C22 H34 3.3662 no . . C22 H35 2.7337 no . . C22 H36 2.7403 no . . C22 H37 3.3472 no . . C22 H38 2.6596 no . . C22 H39 2.7494 no . . C22 H40 3.3296 no . . C22 H41 2.6552 no . . C22 H42 2.6907 no . . C23 H23 3.2944 no . . C23 H24 3.2349 no . . C23 H38 2.7257 no . . C23 H39 3.3745 no . . C23 H41 3.3411 no . . C23 H42 2.8289 no . . C24 H23 2.6610 no . . C24 H24 2.7160 no . . C25 H23 2.9318 no . . C25 H28 2.6494 no . . C25 H29 2.6211 no . . C25 H30 3.3024 no . . C25 H31 2.7191 no . . C25 H32 3.3373 no . . C25 H33 2.6998 no . . C26 H24 2.5007 no . . C26 H25 3.2962 no . . C26 H26 2.5483 no . . C26 H27 2.7248 no . . C26 H31 3.3042 no . . C26 H32 2.6357 no . . C26 H33 2.6331 no . . C27 H23 2.8510 no . . C27 H25 2.6432 no . . C27 H26 2.7769 no . . C27 H27 3.3337 no . . C27 H28 3.3020 no . . C27 H29 2.6477 no . . C27 H30 2.6266 no . . C28 H24 2.6714 no . . C29 H24 2.4430 no . . C29 H37 2.6795 no . . C29 H38 3.3172 no . . C29 H39 2.6294 no . . C29 H40 2.6263 no . . C29 H41 2.6872 no . . C29 H42 3.3205 no . . C30 H34 2.6336 no . . C30 H35 2.6731 no . . C30 H36 3.3185 no . . C30 H40 2.7056 no . . C30 H41 3.3449 no . . C30 H42 2.6879 no . . C31 H34 2.6608 no . . C31 H35 3.3225 no . . C31 H36 2.6494 no . . C31 H37 2.6530 no . . C31 H38 2.7399 no . . C31 H39 3.3437 no . . H1 H23 2.1328 no . . H2 H3 2.1098 no . . H3 H11 2.1691 no . . H3 H12 3.4303 no . . H3 H13 2.3587 no . . H4 H5 3.5814 no . . H4 H6 2.3029 no . . H4 H7 3.4689 no . . H4 H8 3.5861 no . . H4 H9 3.3174 no . . H4 H10 2.2394 no . . H4 H20 2.0963 no . . H4 H21 3.3827 no . . H4 H22 2.3531 no . . H5 H8 2.3936 no . . H5 H9 3.4957 no . . H5 H10 2.9006 no . . H5 H12 2.6364 no . . H5 H13 2.9406 no . . H6 H8 3.0267 no . . H6 H10 2.6492 no . . H6 H13 3.4503 no . . H7 H8 3.4854 no . . H7 H11 3.4553 no . . H7 H12 2.9329 no . . H7 H13 2.3396 no . . H8 H11 3.0580 no . . H8 H12 2.4239 no . . H8 H13 3.5028 no . . H9 H11 2.5273 no . . H9 H12 2.7788 no . . H9 H13 3.5411 no . . H10 H11 3.5679 no . . H10 H12 3.4866 no . . H10 H20 3.4865 no . . H14 H17 3.0649 no . . H14 H18 2.5685 no . . H14 H20 3.5636 no . . H14 H21 3.5004 no . . H15 H17 2.4732 no . . H15 H18 2.8613 no . . H15 H19 3.5264 no . . H15 H20 3.0768 no . . H15 H21 2.4563 no . . H15 H22 3.5277 no . . H16 H17 3.5546 no . . H16 H18 3.5844 no . . H16 H20 2.5161 no . . H16 H21 2.7773 no . . H16 H22 3.5333 no . . H17 H20 3.5488 no . . H17 H21 2.5112 no . . H17 H22 2.8129 no . . H18 H21 3.5569 no . . H18 H22 3.4978 no . . H19 H20 3.5333 no . . H19 H21 3.0382 no . . H19 H22 2.4456 no . . H23 H25 2.4671 no . . H23 H27 3.2443 no . . H23 H31 2.2918 no . . H23 H32 3.2682 no . . H24 H27 3.5510 no . . H24 H28 2.2139 no . . H24 H29 3.4476 no . . H24 H30 2.3473 no . . H24 H34 3.3910 no . . H24 H35 2.2740 no . . H24 H36 2.1807 no . . H24 H41 3.5087 no . . H25 H28 3.5604 no . . H25 H29 3.4539 no . . H25 H31 2.4939 no . . H25 H32 3.5334 no . . H25 H33 2.8726 no . . H26 H28 2.7888 no . . H26 H29 2.3424 no . . H26 H30 3.4443 no . . H26 H31 3.1059 no . . H26 H33 2.6165 no . . H27 H28 2.5609 no . . H27 H29 3.0129 no . . H27 H30 3.5902 no . . H27 H31 3.5447 no . . H27 H33 3.5974 no . . H28 H32 3.5075 no . . H28 H33 3.5209 no . . H29 H31 3.5233 no . . H29 H32 2.9281 no . . H29 H33 2.4552 no . . H30 H31 3.5137 no . . H30 H32 2.4354 no . . H30 H33 2.8797 no . . H34 H37 2.4737 no . . H34 H38 3.5272 no . . H34 H39 2.8580 no . . H34 H40 2.4428 no . . H34 H41 2.9773 no . . H34 H42 3.5231 no . . H35 H37 2.9855 no . . H35 H38 3.5358 no . . H35 H39 2.4624 no . . H35 H40 3.5167 no . . H35 H41 3.5572 no . . H36 H37 3.5445 no . . H36 H39 3.5228 no . . H36 H40 2.8687 no . . H36 H41 2.4957 no . . H36 H42 3.5437 no . . H37 H40 2.4885 no . . H37 H41 3.5421 no . . H37 H42 2.8903 no . . H38 H40 3.0472 no . . H38 H41 3.5981 no . . H38 H42 2.5625 no . . H39 H40 3.5541 no . . H39 H42 3.5827 no . . Cu1 H16 3.2152 no . 2_655 Cu1 H20 2.8785 no . 2_655 Cu1 H21 3.2019 no . 2_655 Cu1 H32 3.0923 no . 2_545 Cu1 H33 2.8873 no . 2_545 O1 H16 2.7415 no . 2_655 O1 H20 3.0515 no . 2_655 O1 H33 2.9178 no . 2_545 O2 H20 2.6962 no . 2_655 O2 H21 3.4030 no . 2_655 O3 H3 3.0262 no . 3_555 O3 H5 3.5382 no . 1_565 O3 H7 3.1454 no . 3_555 O3 H13 2.7879 no . 3_555 O3 H25 2.5695 no . 3_565 O3 H26 3.2769 no . 3_565 O3 H41 3.5149 no . 4_554 O4 H2 2.9307 no . 3_555 O4 H24 3.3970 no . 4_554 O4 H25 3.4599 no . 3_565 O4 H26 3.0947 no . 3_565 O4 H30 2.9486 no . 4_554 O4 H32 3.3239 no . 4_554 O4 H36 3.4150 no . 4_554 O4 H41 3.3925 no . 4_554 N1 H6 3.3908 no . 1_565 N1 H16 3.2683 no . 2_655 N1 H29 2.9415 no . 2_545 N1 H30 3.4221 no . 2_545 N1 H32 3.4991 no . 2_545 N1 H33 2.9448 no . 2_545 N2 H21 3.3485 no . 2_655 N2 H32 3.4539 no . 2_545 N2 H36 3.3087 no . 4_554 N3 H2 3.1657 no . 3_555 N3 H3 3.3711 no . 3_555 N3 H25 3.3587 no . 3_565 N3 H26 3.5502 no . 3_565 N3 H41 3.1460 no . 4_554 C1 H5 3.0979 no . 1_565 C1 H6 3.3427 no . 1_565 C1 H7 3.3990 no . 1_565 C1 H29 2.9660 no . 2_545 C1 H30 3.1575 no . 2_545 C2 H30 3.3364 no . 2_545 C2 H36 3.3926 no . 4_554 C2 H41 3.2989 no . 4_554 C3 H36 2.7917 no . 4_554 C4 H21 3.5770 no . 2_655 C4 H27 3.4215 no . 1_545 C5 H27 3.5361 no . 1_545 C5 H36 3.5382 no . 4_554 C5 H37 3.5740 no . 2_645 C6 H27 3.4222 no . 1_545 C6 H37 3.3539 no . 2_645 C6 H38 3.3898 no . 2_645 C7 H27 3.1611 no . 1_545 C7 H38 3.0563 no . 2_645 C8 H27 3.0953 no . 1_545 C8 H38 3.3174 no . 2_645 C9 H20 3.3041 no . 2_655 C9 H21 3.5565 no . 2_655 C9 H27 3.2011 no . 1_545 C11 H1 3.0007 no . 1_545 C11 H15 3.4154 no . 2_645 C11 H23 3.2993 no . 1_545 C12 H14 3.5684 no . 2_645 C12 H15 3.4442 no . 2_645 C12 H37 3.1488 no . 2_645 C12 H38 3.3774 no . 2_645 C12 H40 3.4036 no . 4_544 C12 H42 3.5407 no . 4_544 C13 H18 3.4725 no . 4_544 C13 H28 3.0582 no . 4_554 C15 H4 3.4440 no . 2_655 C15 H6 3.3100 no . 2_655 C15 H10 3.2128 no . 2_655 C15 H20 3.5141 no . 2_655 C16 H9 3.4551 no . 4_545 C16 H11 3.2104 no . 4_545 C16 H27 3.5927 no . 1_545 C16 H28 3.3213 no . 1_545 C16 H35 3.3806 no . 1_545 C17 H14 3.2366 no . 2_645 C17 H34 3.5663 no . 3_656 C17 H39 3.0283 no . 1_545 C18 H6 3.1842 no . 1_565 C18 H16 3.2077 no . 2_655 C18 H29 2.9799 no . 2_545 C18 H33 2.9447 no . 2_545 C19 H6 3.0758 no . 1_565 C19 H7 3.3316 no . 1_565 C19 H29 2.9366 no . 2_545 C20 H19 3.5903 no . 1_565 C21 H19 3.1713 no . 1_565 C21 H22 3.4824 no . 1_565 C22 H22 3.4162 no . 1_565 C23 H16 2.9044 no . 2_655 C23 H33 2.9106 no . 2_545 C26 H1 3.5943 no . 2_555 C26 H11 3.2208 no . 4_555 C26 H13 3.3993 no . 4_555 C26 H19 3.4047 no . 1_565 C29 H2 3.4681 no . 4_555 C29 H21 3.5638 no . 3_656 C29 H34 3.4709 no . 3_666 C29 H37 3.5465 no . 3_666 C29 H39 3.5220 no . 3_666 C30 H9 3.0458 no . 2_655 C30 H16 3.5796 no . 2_655 C30 H22 3.3456 no . 1_565 C30 H34 3.4862 no . 3_666 C30 H35 3.5950 no . 3_666 C31 H5 3.1365 no . 4_545 C31 H8 2.9498 no . 4_545 H1 C11 3.0007 no . 1_565 H1 C26 3.5943 no . 2_545 H1 H5 2.7709 no . 1_565 H1 H6 3.0132 no . 1_565 H1 H7 2.7131 no . 1_565 H1 H13 3.0851 no . 3_555 H1 H29 2.9544 no . 2_545 H1 H30 3.3767 no . 2_545 H2 O4 2.9307 no . 3_555 H2 N3 3.1657 no . 3_555 H2 C29 3.4681 no . 4_554 H2 H24 3.4608 no . 4_554 H2 H30 3.2787 no . 4_554 H2 H36 2.5286 no . 4_554 H3 O3 3.0262 no . 3_555 H3 N3 3.3711 no . 3_555 H3 H28 3.5938 no . 4_554 H3 H30 3.4582 no . 4_554 H3 H36 3.1212 no . 4_554 H4 C15 3.4440 no . 2_645 H4 H14 2.7460 no . 2_645 H4 H15 3.5402 no . 2_645 H4 H16 3.5664 no . 2_645 H4 H27 3.5828 no . 1_545 H4 H38 3.2028 no . 2_645 H5 O3 3.5382 no . 1_545 H5 C1 3.0979 no . 1_545 H5 C31 3.1365 no . 4_544 H5 H1 2.7709 no . 1_545 H5 H15 3.1266 no . 2_645 H5 H40 2.9145 no . 4_544 H5 H41 2.7544 no . 4_544 H5 H42 3.2304 no . 4_544 H6 N1 3.3908 no . 1_545 H6 C1 3.3427 no . 1_545 H6 C15 3.3100 no . 2_645 H6 C18 3.1842 no . 1_545 H6 C19 3.0758 no . 1_545 H6 H1 3.0132 no . 1_545 H6 H14 3.2238 no . 2_645 H6 H15 2.9105 no . 2_645 H6 H16 3.2509 no . 2_645 H6 H23 2.9847 no . 1_545 H6 H25 3.5722 no . 1_545 H7 O3 3.1454 no . 3_555 H7 C1 3.3990 no . 1_545 H7 C19 3.3316 no . 1_545 H7 H1 2.7131 no . 1_545 H7 H23 2.7987 no . 1_545 H7 H25 2.9610 no . 1_545 H8 C31 2.9498 no . 4_544 H8 H8 3.4231 no . 3_645 H8 H9 3.2900 no . 3_645 H8 H15 3.2510 no . 2_645 H8 H40 2.5429 no . 4_544 H8 H41 3.3011 no . 4_544 H8 H42 2.5931 no . 4_544 H9 C16 3.4551 no . 4_544 H9 C30 3.0458 no . 2_645 H9 H8 3.2900 no . 3_645 H9 H17 2.8677 no . 4_544 H9 H18 3.2022 no . 4_544 H9 H37 2.3546 no . 2_645 H9 H38 2.9116 no . 2_645 H9 H40 3.2093 no . 2_645 H9 H42 3.4801 no . 2_645 H10 C15 3.2128 no . 2_645 H10 H14 2.6894 no . 2_645 H10 H15 2.8572 no . 2_645 H10 H37 3.2783 no . 2_645 H10 H38 3.0476 no . 2_645 H10 H40 3.5356 no . 4_544 H11 C16 3.2104 no . 4_544 H11 C26 3.2208 no . 4_554 H11 H17 3.1039 no . 4_544 H11 H18 3.0122 no . 4_544 H11 H19 2.9706 no . 4_544 H11 H24 3.5224 no . 4_554 H11 H28 2.4949 no . 4_554 H11 H29 3.4254 no . 4_554 H11 H30 3.3051 no . 4_554 H11 H37 3.5712 no . 2_645 H12 H18 3.0627 no . 4_544 H12 H28 3.1686 no . 4_554 H12 H31 2.9145 no . 3_555 H12 H42 3.2691 no . 4_544 H13 O3 2.7879 no . 3_555 H13 C26 3.3993 no . 4_554 H13 H1 3.0851 no . 3_555 H13 H23 3.5369 no . 3_555 H13 H28 3.0361 no . 4_554 H13 H29 3.2218 no . 4_554 H13 H30 3.3823 no . 4_554 H13 H31 3.5204 no . 3_555 H14 C12 3.5684 no . 2_655 H14 C17 3.2366 no . 2_655 H14 H4 2.7460 no . 2_655 H14 H6 3.2238 no . 2_655 H14 H10 2.6894 no . 2_655 H14 H20 2.6293 no . 2_655 H14 H22 3.0041 no . 2_655 H15 C11 3.4154 no . 2_655 H15 C12 3.4442 no . 2_655 H15 H4 3.5402 no . 2_655 H15 H5 3.1266 no . 2_655 H15 H6 2.9105 no . 2_655 H15 H8 3.2510 no . 2_655 H15 H10 2.8572 no . 2_655 H15 H40 2.7951 no . 3_656 H16 Cu1 3.2152 no . 2_645 H16 O1 2.7415 no . 2_645 H16 N1 3.2683 no . 2_645 H16 C18 3.2077 no . 2_645 H16 C23 2.9044 no . 2_645 H16 C30 3.5796 no . 2_645 H16 H4 3.5664 no . 2_655 H16 H6 3.2509 no . 2_655 H16 H22 3.3215 no . 2_655 H16 H38 2.9286 no . 2_645 H16 H39 3.4128 no . 2_645 H17 H9 2.8677 no . 4_545 H17 H11 3.1039 no . 4_545 H17 H34 3.0938 no . 3_656 H17 H35 2.9286 no . 1_545 H17 H37 2.9213 no . 3_656 H17 H40 3.0139 no . 3_656 H18 C13 3.4725 no . 4_545 H18 H9 3.2022 no . 4_545 H18 H11 3.0122 no . 4_545 H18 H12 3.0627 no . 4_545 H18 H28 3.3526 no . 1_545 H19 C20 3.5903 no . 1_545 H19 C21 3.1713 no . 1_545 H19 C26 3.4047 no . 1_545 H19 H11 2.9706 no . 4_545 H19 H24 2.7896 no . 1_545 H19 H27 2.9112 no . 1_545 H19 H28 2.5148 no . 1_545 H19 H35 2.9591 no . 1_545 H20 Cu1 2.8785 no . 2_645 H20 O1 3.0515 no . 2_645 H20 O2 2.6962 no . 2_645 H20 C9 3.3041 no . 2_645 H20 C15 3.5141 no . 2_645 H20 H14 2.6293 no . 2_645 H20 H38 3.4120 no . 2_645 H20 H39 3.5082 no . 1_545 H21 Cu1 3.2019 no . 2_645 H21 O2 3.4030 no . 2_645 H21 N2 3.3485 no . 2_645 H21 C4 3.5770 no . 2_645 H21 C9 3.5565 no . 2_645 H21 C29 3.5638 no . 3_656 H21 H34 2.6934 no . 3_656 H21 H35 3.5564 no . 1_545 H21 H39 2.7129 no . 1_545 H22 C21 3.4824 no . 1_545 H22 C22 3.4162 no . 1_545 H22 C30 3.3456 no . 1_545 H22 H14 3.0041 no . 2_645 H22 H16 3.3215 no . 2_645 H22 H35 3.2889 no . 1_545 H22 H39 2.5122 no . 1_545 H23 C11 3.2993 no . 1_565 H23 H6 2.9847 no . 1_565 H23 H7 2.7987 no . 1_565 H23 H13 3.5369 no . 3_555 H23 H29 2.8167 no . 2_545 H24 O4 3.3970 no . 4_555 H24 H2 3.4608 no . 4_555 H24 H11 3.5224 no . 4_555 H24 H19 2.7896 no . 1_565 H25 O3 2.5695 no . 3_565 H25 O4 3.4599 no . 3_565 H25 N3 3.3587 no . 3_565 H25 H6 3.5722 no . 1_565 H25 H7 2.9610 no . 1_565 H26 O3 3.2769 no . 3_565 H26 O4 3.0947 no . 3_565 H26 N3 3.5502 no . 3_565 H26 H32 2.9500 no . 2_555 H27 C4 3.4215 no . 1_565 H27 C5 3.5361 no . 1_565 H27 C6 3.4222 no . 1_565 H27 C7 3.1611 no . 1_565 H27 C8 3.0953 no . 1_565 H27 C9 3.2011 no . 1_565 H27 C16 3.5927 no . 1_565 H27 H4 3.5828 no . 1_565 H27 H19 2.9112 no . 1_565 H28 C13 3.0582 no . 4_555 H28 C16 3.3213 no . 1_565 H28 H3 3.5938 no . 4_555 H28 H11 2.4949 no . 4_555 H28 H12 3.1686 no . 4_555 H28 H13 3.0361 no . 4_555 H28 H18 3.3526 no . 1_565 H28 H19 2.5148 no . 1_565 H29 N1 2.9415 no . 2_555 H29 C1 2.9660 no . 2_555 H29 C18 2.9799 no . 2_555 H29 C19 2.9366 no . 2_555 H29 H1 2.9544 no . 2_555 H29 H11 3.4254 no . 4_555 H29 H13 3.2218 no . 4_555 H29 H23 2.8167 no . 2_555 H29 H31 3.2735 no . 2_555 H30 O4 2.9486 no . 4_555 H30 N1 3.4221 no . 2_555 H30 C1 3.1575 no . 2_555 H30 C2 3.3364 no . 2_555 H30 H1 3.3767 no . 2_555 H30 H2 3.2787 no . 4_555 H30 H3 3.4582 no . 4_555 H30 H11 3.3051 no . 4_555 H30 H13 3.3823 no . 4_555 H31 H12 2.9145 no . 3_555 H31 H13 3.5204 no . 3_555 H31 H29 3.2735 no . 2_545 H32 Cu1 3.0923 no . 2_555 H32 O4 3.3239 no . 4_555 H32 N1 3.4991 no . 2_555 H32 N2 3.4539 no . 2_555 H32 H26 2.9500 no . 2_545 H33 Cu1 2.8873 no . 2_555 H33 O1 2.9178 no . 2_555 H33 N1 2.9448 no . 2_555 H33 C18 2.9447 no . 2_555 H33 C23 2.9106 no . 2_555 H33 H42 3.5298 no . 2_555 H34 C17 3.5663 no . 3_656 H34 C29 3.4709 no . 3_666 H34 C30 3.4862 no . 3_666 H34 H17 3.0938 no . 3_656 H34 H21 2.6934 no . 3_656 H34 H34 3.1824 no . 3_666 H34 H35 2.9412 no . 3_666 H34 H37 3.2859 no . 3_666 H34 H39 2.8825 no . 3_666 H35 C16 3.3806 no . 1_565 H35 C30 3.5950 no . 3_666 H35 H17 2.9286 no . 1_565 H35 H19 2.9591 no . 1_565 H35 H21 3.5564 no . 1_565 H35 H22 3.2889 no . 1_565 H35 H34 2.9412 no . 3_666 H35 H35 3.4766 no . 3_666 H35 H37 2.9972 no . 3_666 H35 H39 3.3754 no . 3_666 H36 O4 3.4150 no . 4_555 H36 N2 3.3087 no . 4_555 H36 C2 3.3926 no . 4_555 H36 C3 2.7917 no . 4_555 H36 C5 3.5382 no . 4_555 H36 H2 2.5286 no . 4_555 H36 H3 3.1212 no . 4_555 H37 C5 3.5740 no . 2_655 H37 C6 3.3539 no . 2_655 H37 C12 3.1488 no . 2_655 H37 C29 3.5465 no . 3_666 H37 H9 2.3546 no . 2_655 H37 H10 3.2783 no . 2_655 H37 H11 3.5712 no . 2_655 H37 H17 2.9213 no . 3_656 H37 H34 3.2859 no . 3_666 H37 H35 2.9972 no . 3_666 H38 C6 3.3898 no . 2_655 H38 C7 3.0563 no . 2_655 H38 C8 3.3174 no . 2_655 H38 C12 3.3774 no . 2_655 H38 H4 3.2028 no . 2_655 H38 H9 2.9116 no . 2_655 H38 H10 3.0476 no . 2_655 H38 H16 2.9286 no . 2_655 H38 H20 3.4120 no . 2_655 H39 C17 3.0283 no . 1_565 H39 C29 3.5220 no . 3_666 H39 H16 3.4128 no . 2_655 H39 H20 3.5082 no . 1_565 H39 H21 2.7129 no . 1_565 H39 H22 2.5122 no . 1_565 H39 H34 2.8825 no . 3_666 H39 H35 3.3754 no . 3_666 H40 C12 3.4036 no . 4_545 H40 H5 2.9145 no . 4_545 H40 H8 2.5429 no . 4_545 H40 H9 3.2093 no . 2_655 H40 H10 3.5356 no . 4_545 H40 H15 2.7951 no . 3_656 H40 H17 3.0139 no . 3_656 H41 O3 3.5149 no . 4_555 H41 O4 3.3925 no . 4_555 H41 N3 3.1460 no . 4_555 H41 C2 3.2989 no . 4_555 H41 H5 2.7544 no . 4_545 H41 H8 3.3011 no . 4_545 H42 C12 3.5407 no . 4_545 H42 H5 3.2304 no . 4_545 H42 H8 2.5931 no . 4_545 H42 H9 3.4801 no . 2_655 H42 H12 3.2691 no . 4_545 H42 H33 3.5298 no . 2_545 #============================================================================== #============================================================================== # 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 #==============================================================================