# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 182/1212 data_Tan264_Cu_complex_98/12/4 #------------------------------------------------------------------------------ _audit_creation_date 'Tue Mar 2 21:30:33 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 675.14 _chemical_formula_analytical ? _chemical_formula_sum 'C35 H46 B Cu N5 O4 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 10.238(4) _cell_length_b 18.026(7) _cell_length_c 10.065(3) _cell_angle_alpha 92.29(3) _cell_angle_beta 113.71(3) _cell_angle_gamma 101.13(3) _cell_volume 1654(1) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.9 _cell_measurement_theta_max 15.0 #------------------------------------------------------------------------------ _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'blue' _exptl_crystal_size_max 0.800 _exptl_crystal_size_mid 0.500 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.355 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 714.00 _exptl_absorpt_coefficient_mu 0.707 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.941 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -2.66 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 2 -2 1 2 -2 1 1 -2 _diffrn_reflns_number 7778 _reflns_number_total 7586 _reflns_number_gt 5756 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.069 _diffrn_reflns_av_sigmaI/netI 0.047 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.23 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.07489 _diffrn_orient_matrix_UB_12 0.01689 _diffrn_orient_matrix_UB_13 -0.08536 _diffrn_orient_matrix_UB_21 -0.00618 _diffrn_orient_matrix_UB_22 0.04009 _diffrn_orient_matrix_UB_23 0.06744 _diffrn_orient_matrix_UB_31 0.07976 _diffrn_orient_matrix_UB_32 0.03687 _diffrn_orient_matrix_UB_33 -0.01207 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'B' 'B' 0.001 0.001 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Cu' 'Cu' 0.320 1.265 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ 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_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu Cu 0.86186(4) 0.82109(2) 1.04632(4) 0.04007(9) Uani 1.00 d . . . O(1) O 0.9193(2) 0.8407(1) 1.2656(2) 0.0487(6) Uani 1.00 d . . . O(2) O 1.1943(3) 0.9884(1) 1.7342(2) 0.0681(7) Uani 1.00 d . . . O(3) O 1.0183(2) 0.9301(1) 1.7954(2) 0.0605(7) Uani 1.00 d . . . O(4) O 0.6078(9) 0.9796(6) 0.9095(7) 0.404(5) Uani 1.00 d . . . N(1) N 0.6970(3) 0.7363(1) 1.0288(2) 0.0464(7) Uani 1.00 d . . . N(2) N 0.7738(3) 0.8279(1) 0.8299(2) 0.0438(7) Uani 1.00 d . . . N(3) N 0.9920(3) 0.7390(1) 1.0247(2) 0.0457(7) Uani 1.00 d . . . N(4) N 1.0193(3) 0.9176(1) 1.0981(2) 0.0463(7) Uani 1.00 d . . . N(5) N 1.0825(3) 0.9144(1) 1.4732(2) 0.0458(7) Uani 1.00 d . . . C(1) C 0.6494(3) 0.6724(2) 0.9080(3) 0.0490(9) Uani 1.00 d . . . C(2) C 0.5947(3) 0.7041(2) 0.7619(3) 0.0529(9) Uani 1.00 d . . . C(3) C 0.7167(3) 0.7534(2) 0.7340(3) 0.0439(8) Uani 1.00 d . . . C(4) C 0.8405(3) 0.7139(2) 0.7551(3) 0.0446(8) Uani 1.00 d . . . C(5) C 0.8970(3) 0.6786(2) 0.8979(3) 0.0445(8) Uani 1.00 d . . . C(6) C 0.7732(4) 0.6326(2) 0.9249(3) 0.0547(9) Uani 1.00 d . . . C(7) C 1.1243(3) 0.9213(2) 1.2517(3) 0.0510(9) Uani 1.00 d . . . C(8) C 1.0345(3) 0.8889(2) 1.3326(3) 0.0404(8) Uani 1.00 d . . . C(9) C 1.0050(3) 0.8901(2) 1.5626(3) 0.0461(8) Uani 1.00 d . . . C(10) C 1.0799(3) 0.9412(2) 1.7107(3) 0.0446(8) Uani 1.00 d . . . C(11) C 0.5730(3) 0.6572(2) 1.2622(3) 0.0334(7) Uani 1.00 d . . . C(12) C 0.7112(3) 0.6977(2) 1.3597(3) 0.0399(8) Uani 1.00 d . . . C(13) C 0.8382(3) 0.6714(2) 1.3904(3) 0.0512(9) Uani 1.00 d . . . C(14) C 0.8298(3) 0.6010(2) 1.3233(3) 0.0575(10) Uani 1.00 d . . . C(15) C 0.6947(4) 0.5584(2) 1.2272(3) 0.0563(9) Uani 1.00 d . . . C(16) C 0.5708(3) 0.5855(2) 1.1978(3) 0.0459(8) Uani 1.00 d . . . C(17) C 0.3430(3) 0.6973(2) 1.0511(3) 0.0341(7) Uani 1.00 d . . . C(18) C 0.3320(3) 0.7687(2) 1.0034(3) 0.0460(8) Uani 1.00 d . . . C(19) C 0.2741(4) 0.7787(2) 0.8547(4) 0.059(1) Uani 1.00 d . . . C(20) C 0.2250(3) 0.7172(2) 0.7483(3) 0.0561(10) Uani 1.00 d . . . C(21) C 0.2318(3) 0.6456(2) 0.7894(3) 0.0523(9) Uani 1.00 d . . . C(22) C 0.2891(3) 0.6370(2) 0.9378(3) 0.0456(8) Uani 1.00 d . . . C(23) C 0.3128(3) 0.6127(1) 1.2597(3) 0.0324(7) Uani 1.00 d . . . C(24) C 0.1627(3) 0.5829(2) 1.1750(3) 0.0371(7) Uani 1.00 d . . . C(25) C 0.0790(3) 0.5247(2) 1.2131(3) 0.0444(8) Uani 1.00 d . . . C(26) C 0.1420(3) 0.4939(2) 1.3414(3) 0.0481(8) Uani 1.00 d . . . C(27) C 0.2895(3) 0.5211(2) 1.4278(3) 0.0496(9) Uani 1.00 d . . . C(28) C 0.3723(3) 0.5784(2) 1.3878(3) 0.0435(8) Uani 1.00 d . . . C(29) C 0.4424(3) 0.7614(2) 1.3312(3) 0.0340(7) Uani 1.00 d . . . C(30) C 0.3698(3) 0.7660(2) 1.4214(3) 0.0406(8) Uani 1.00 d . . . C(31) C 0.3947(4) 0.8326(2) 1.5143(3) 0.0523(9) Uani 1.00 d . . . C(32) C 0.4932(4) 0.8977(2) 1.5155(4) 0.0593(10) Uani 1.00 d . . . C(33) C 0.5644(4) 0.8962(2) 1.4263(4) 0.0537(9) Uani 1.00 d . . . C(34) C 0.5405(3) 0.8299(2) 1.3370(3) 0.0432(8) Uani 1.00 d . . . C(35) C 0.6832(5) 0.9409(3) 0.9863(5) 0.176(2) Uani 1.00 d . . . B B 0.4165(3) 0.6832(2) 1.2253(3) 0.0314(8) Uani 1.00 d . . . H(1) H 0.5590 0.6333 0.9105 0.0696 Uiso 1.00 calc . . . H(2) H 0.4977 0.7215 0.7420 0.0696 Uiso 1.00 calc . . . H(3) H 0.5372 0.6520 0.6721 0.0696 Uiso 1.00 calc . . . H(4) H 0.6800 0.7622 0.6348 0.0696 Uiso 1.00 calc . . . H(5) H 0.7893 0.6663 0.6610 0.0696 Uiso 1.00 calc . . . H(6) H 0.9339 0.7465 0.7584 0.0696 Uiso 1.00 calc . . . H(7) H 0.9785 0.6473 0.8915 0.0696 Uiso 1.00 calc . . . H(8) H 0.7263 0.5828 0.8422 0.0696 Uiso 1.00 calc . . . H(9) H 0.7844 0.6141 1.0138 0.0696 Uiso 1.00 calc . . . H(10) H 0.6131 0.7587 1.0242 0.0696 Uiso 1.00 calc . . . H(11) H 0.7250 0.7209 1.1128 0.0696 Uiso 1.00 calc . . . H(12) H 0.6875 0.8492 0.8055 0.0696 Uiso 1.00 calc . . . H(13) H 0.8486 0.8578 0.7930 0.0696 Uiso 1.00 calc . . . H(14) H 1.1010 0.7744 1.0197 0.0696 Uiso 1.00 calc . . . H(15) H 1.0002 0.7043 1.1082 0.0696 Uiso 1.00 calc . . . H(16) H 1.0662 0.9281 1.0373 0.0696 Uiso 1.00 calc . . . H(17) H 0.9724 0.9689 1.0930 0.0696 Uiso 1.00 calc . . . H(18) H 1.2175 0.8892 1.2621 0.0696 Uiso 1.00 calc . . . H(19) H 1.1867 0.9747 1.2992 0.0696 Uiso 1.00 calc . . . H(20) H 1.1801 0.9456 1.5294 0.0696 Uiso 1.00 calc . . . H(21) H 1.0051 0.8316 1.5884 0.0696 Uiso 1.00 calc . . . H(22) H 0.8983 0.8943 1.5228 0.0696 Uiso 1.00 calc . . . H(23) H 0.7259 0.7553 1.4037 0.0696 Uiso 1.00 calc . . . H(24) H 0.9405 0.7031 1.4660 0.0696 Uiso 1.00 calc . . . H(25) H 0.9343 0.5941 1.3654 0.0696 Uiso 1.00 calc . . . H(26) H 0.6931 0.5041 1.1595 0.0696 Uiso 1.00 calc . . . H(27) H 0.4724 0.5534 1.1346 0.0696 Uiso 1.00 calc . . . H(28) H 0.3732 0.8189 1.0806 0.0696 Uiso 1.00 calc . . . H(29) H 0.2806 0.8366 0.8266 0.0696 Uiso 1.00 calc . . . H(30) H 0.1815 0.7226 0.6385 0.0696 Uiso 1.00 calc . . . H(31) H 0.1902 0.5950 0.7023 0.0696 Uiso 1.00 calc . . . H(32) H 0.2776 0.5818 0.9620 0.0696 Uiso 1.00 calc . . . H(33) H 0.1283 0.6086 1.0820 0.0696 Uiso 1.00 calc . . . H(34) H -0.0373 0.5032 1.1355 0.0696 Uiso 1.00 calc . . . H(35) H 0.0676 0.4553 1.3737 0.0696 Uiso 1.00 calc . . . H(36) H 0.3405 0.5049 1.5258 0.0696 Uiso 1.00 calc . . . H(37) H 0.4886 0.5928 1.4366 0.0696 Uiso 1.00 calc . . . H(38) H 0.3032 0.7179 1.4343 0.0696 Uiso 1.00 calc . . . H(39) H 0.3644 0.8346 1.6090 0.0696 Uiso 1.00 calc . . . H(40) H 0.5021 0.9492 1.5808 0.0696 Uiso 1.00 calc . . . H(41) H 0.6523 0.9440 1.4306 0.0696 Uiso 1.00 calc . . . H(42) H 0.5962 0.8305 1.2728 0.0696 Uiso 1.00 calc . . . H(43) H 0.7203 0.9660 1.0812 0.0696 Uiso 1.00 calc . . . H(44) H 0.6137 0.9253 1.0237 0.0696 Uiso 1.00 calc . . . H(45) H 0.7101 0.9112 1.0376 0.0696 Uiso 1.00 calc . . . H(46) H 0.5936 0.9958 0.8950 0.0696 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu 0.0518(2) 0.0442(2) 0.0280(2) 0.0112(2) 0.0204(1) 0.0060(1) O(1) 0.060(1) 0.052(1) 0.0298(9) 0.000(1) 0.0213(8) -0.0014(9) O(2) 0.068(2) 0.077(2) 0.042(1) -0.015(1) 0.023(1) -0.010(1) O(3) 0.078(1) 0.067(2) 0.042(1) 0.009(1) 0.0358(10) 0.000(1) O(4) 0.458(10) 0.59(1) 0.195(6) 0.208(9) 0.142(5) -0.041(7) N(1) 0.048(1) 0.063(2) 0.031(1) 0.008(1) 0.0227(9) 0.004(1) N(2) 0.052(1) 0.058(2) 0.033(1) 0.027(1) 0.0216(9) 0.016(1) N(3) 0.050(1) 0.053(2) 0.037(1) 0.023(1) 0.015(1) 0.009(1) N(4) 0.062(2) 0.050(2) 0.032(1) 0.012(1) 0.025(1) 0.012(1) N(5) 0.047(1) 0.057(2) 0.031(1) 0.006(1) 0.0164(10) 0.003(1) C(1) 0.049(2) 0.062(2) 0.032(1) 0.000(2) 0.019(1) 0.002(1) C(2) 0.037(2) 0.081(2) 0.032(1) 0.008(2) 0.008(1) 0.004(2) C(3) 0.047(2) 0.063(2) 0.024(1) 0.018(1) 0.014(1) 0.011(1) C(4) 0.051(2) 0.059(2) 0.033(1) 0.019(1) 0.023(1) 0.009(1) C(5) 0.053(2) 0.051(2) 0.035(1) 0.024(1) 0.019(1) 0.007(1) C(6) 0.083(2) 0.045(2) 0.039(2) 0.013(2) 0.029(1) 0.010(1) C(7) 0.053(2) 0.061(2) 0.036(1) 0.004(2) 0.019(1) 0.007(1) C(8) 0.048(2) 0.044(2) 0.031(1) 0.012(1) 0.018(1) 0.007(1) C(9) 0.056(2) 0.050(2) 0.034(1) 0.006(1) 0.024(1) 0.003(1) C(10) 0.057(2) 0.045(2) 0.033(1) 0.013(1) 0.020(1) 0.006(1) C(11) 0.041(1) 0.039(2) 0.026(1) 0.012(1) 0.0178(10) 0.010(1) C(12) 0.041(1) 0.051(2) 0.032(1) 0.016(1) 0.017(1) 0.009(1) C(13) 0.042(2) 0.076(2) 0.038(2) 0.022(2) 0.016(1) 0.012(2) C(14) 0.060(2) 0.089(2) 0.045(2) 0.046(2) 0.030(1) 0.027(2) C(15) 0.084(2) 0.059(2) 0.047(2) 0.041(2) 0.036(1) 0.016(1) C(16) 0.058(2) 0.043(2) 0.039(1) 0.019(1) 0.020(1) 0.008(1) C(17) 0.030(1) 0.041(2) 0.034(1) 0.010(1) 0.016(1) 0.010(1) C(18) 0.042(2) 0.049(2) 0.044(2) 0.011(1) 0.014(1) 0.016(1) C(19) 0.055(2) 0.068(2) 0.054(2) 0.020(2) 0.019(1) 0.034(2) C(20) 0.037(2) 0.088(3) 0.036(2) 0.009(2) 0.010(1) 0.023(2) C(21) 0.044(2) 0.073(2) 0.034(2) 0.012(2) 0.013(1) 0.005(2) C(22) 0.051(2) 0.051(2) 0.034(1) 0.012(1) 0.017(1) 0.008(1) C(23) 0.039(1) 0.030(1) 0.030(1) 0.009(1) 0.016(1) 0.004(1) C(24) 0.039(1) 0.036(2) 0.037(1) 0.012(1) 0.016(1) 0.007(1) C(25) 0.040(2) 0.042(2) 0.053(2) 0.007(1) 0.023(1) 0.002(1) C(26) 0.056(2) 0.043(2) 0.056(2) 0.007(1) 0.035(1) 0.012(1) C(27) 0.060(2) 0.052(2) 0.042(2) 0.014(2) 0.025(1) 0.021(1) C(28) 0.043(2) 0.050(2) 0.032(1) 0.006(1) 0.013(1) 0.010(1) C(29) 0.035(1) 0.035(1) 0.031(1) 0.012(1) 0.011(1) 0.009(1) C(30) 0.048(2) 0.040(2) 0.039(1) 0.020(1) 0.019(1) 0.012(1) C(31) 0.073(2) 0.053(2) 0.042(2) 0.033(2) 0.027(1) 0.009(1) C(32) 0.080(2) 0.042(2) 0.051(2) 0.029(2) 0.016(2) 0.000(2) C(33) 0.055(2) 0.035(2) 0.059(2) 0.007(1) 0.014(2) 0.002(2) C(34) 0.044(2) 0.039(2) 0.044(2) 0.010(1) 0.016(1) 0.006(1) C(35) 0.116(3) 0.265(4) 0.090(3) 0.138(2) -0.041(2) -0.119(3) B 0.033(1) 0.034(2) 0.028(1) 0.008(1) 0.013(1) 0.005(1) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 5756 _refine_ls_number_parameters 415 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0502 _refine_ls_R_factor_gt 0.0502 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0506 _refine_ls_wR_factor_gt 0.0506 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 3.470 _refine_ls_shift/su_max 0.0750 _refine_ls_shift/su_mean 0.0070 _refine_diff_density_min -0.69 _refine_diff_density_max 0.47 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu O(1) 2.039(2) 1_555 1_555 yes Cu N(1) 1.990(3) 1_555 1_555 yes Cu N(2) 2.015(2) 1_555 1_555 yes Cu N(3) 2.232(3) 1_555 1_555 yes Cu N(4) 2.017(3) 1_555 1_555 yes O(1) C(8) 1.232(3) 1_555 1_555 yes O(2) C(10) 1.237(4) 1_555 1_555 yes O(3) C(10) 1.249(4) 1_555 1_555 yes O(4) C(35) 1.206(10) 1_555 1_555 yes O(4) H(46) 0.360 1_555 1_555 no N(1) C(1) 1.496(4) 1_555 1_555 yes N(1) H(10) 1.003 1_555 1_555 no N(1) H(11) 0.854 1_555 1_555 no N(2) C(3) 1.488(4) 1_555 1_555 yes N(2) H(12) 0.977 1_555 1_555 no N(2) H(13) 1.049 1_555 1_555 no N(3) C(5) 1.497(4) 1_555 1_555 yes N(3) H(14) 1.195 1_555 1_555 no N(3) H(15) 1.054 1_555 1_555 no N(4) C(7) 1.475(3) 1_555 1_555 yes N(4) H(16) 0.923 1_555 1_555 no N(4) H(17) 1.115 1_555 1_555 no N(5) C(8) 1.325(3) 1_555 1_555 yes N(5) C(9) 1.451(4) 1_555 1_555 yes N(5) H(20) 0.968 1_555 1_555 no C(1) C(2) 1.527(4) 1_555 1_555 yes C(1) C(6) 1.529(5) 1_555 1_555 yes C(1) H(1) 1.059 1_555 1_555 no C(2) C(3) 1.518(4) 1_555 1_555 yes C(2) H(2) 1.044 1_555 1_555 no C(2) H(3) 1.156 1_555 1_555 no C(3) C(4) 1.518(4) 1_555 1_555 yes C(3) H(4) 0.947 1_555 1_555 no C(4) C(5) 1.534(4) 1_555 1_555 yes C(4) H(5) 1.126 1_555 1_555 no C(4) H(6) 1.009 1_555 1_555 no C(5) C(6) 1.502(4) 1_555 1_555 yes C(5) H(7) 1.113 1_555 1_555 no C(6) H(8) 1.086 1_555 1_555 no C(6) H(9) 0.938 1_555 1_555 no C(7) C(8) 1.511(4) 1_555 1_555 yes C(7) H(18) 1.179 1_555 1_555 no C(7) H(19) 1.023 1_555 1_555 no C(9) C(10) 1.534(4) 1_555 1_555 yes C(9) H(21) 1.097 1_555 1_555 no C(9) H(22) 1.020 1_555 1_555 no C(11) C(12) 1.388(4) 1_555 1_555 yes C(11) C(16) 1.415(4) 1_555 1_555 yes C(11) B 1.658(4) 1_555 1_555 yes C(12) C(13) 1.391(4) 1_555 1_555 yes C(12) H(23) 1.071 1_555 1_555 no C(13) C(14) 1.385(5) 1_555 1_555 yes C(13) H(24) 1.047 1_555 1_555 no C(14) C(15) 1.376(4) 1_555 1_555 yes C(14) H(25) 1.015 1_555 1_555 no C(15) C(16) 1.373(4) 1_555 1_555 yes C(15) H(26) 1.163 1_555 1_555 no C(16) H(27) 0.992 1_555 1_555 no C(17) C(18) 1.401(4) 1_555 1_555 yes C(17) C(22) 1.396(4) 1_555 1_555 yes C(17) B 1.659(4) 1_555 1_555 yes C(18) C(19) 1.404(4) 1_555 1_555 yes C(18) H(28) 1.064 1_555 1_555 no C(19) C(20) 1.373(5) 1_555 1_555 yes C(19) H(29) 1.089 1_555 1_555 no C(20) C(21) 1.377(5) 1_555 1_555 yes C(20) H(30) 1.029 1_555 1_555 no C(21) C(22) 1.396(4) 1_555 1_555 yes C(21) H(31) 1.126 1_555 1_555 no C(22) H(32) 1.030 1_555 1_555 no C(23) C(24) 1.403(4) 1_555 1_555 yes C(23) C(28) 1.413(4) 1_555 1_555 yes C(23) B 1.635(4) 1_555 1_555 yes C(24) C(25) 1.389(4) 1_555 1_555 yes C(24) H(33) 1.024 1_555 1_555 no C(25) C(26) 1.386(4) 1_555 1_555 yes C(25) H(34) 1.108 1_555 1_555 no C(26) C(27) 1.378(4) 1_555 1_555 yes C(26) H(35) 1.088 1_555 1_555 no C(27) C(28) 1.384(4) 1_555 1_555 yes C(27) H(36) 0.999 1_555 1_555 no C(28) H(37) 1.061 1_555 1_555 no C(29) C(30) 1.395(4) 1_555 1_555 yes C(29) C(34) 1.416(4) 1_555 1_555 yes C(29) B 1.644(4) 1_555 1_555 yes C(30) C(31) 1.408(4) 1_555 1_555 yes C(30) H(38) 1.042 1_555 1_555 no C(31) C(32) 1.388(4) 1_555 1_555 yes C(31) H(39) 1.116 1_555 1_555 no C(32) C(33) 1.368(5) 1_555 1_555 yes C(32) H(40) 1.084 1_555 1_555 no C(33) C(34) 1.386(4) 1_555 1_555 yes C(33) H(41) 1.104 1_555 1_555 no C(34) H(42) 1.018 1_555 1_555 no C(35) H(43) 0.932 1_555 1_555 no C(35) H(44) 0.935 1_555 1_555 no C(35) H(45) 0.770 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O(1) Cu N(1) 89.38(9) 1_555 1_555 1_555 yes O(1) Cu N(2) 162.32(10) 1_555 1_555 1_555 yes O(1) Cu N(3) 104.52(9) 1_555 1_555 1_555 yes O(1) Cu N(4) 80.32(9) 1_555 1_555 1_555 yes N(1) Cu N(2) 92.61(9) 1_555 1_555 1_555 yes N(1) Cu N(3) 91.5(1) 1_555 1_555 1_555 yes N(1) Cu N(4) 167.49(10) 1_555 1_555 1_555 yes N(2) Cu N(3) 93.00(9) 1_555 1_555 1_555 yes N(2) Cu N(4) 95.09(9) 1_555 1_555 1_555 yes N(3) Cu N(4) 97.9(1) 1_555 1_555 1_555 yes Cu O(1) C(8) 113.9(2) 1_555 1_555 1_555 yes C(35) O(4) H(46) 162(1) 1_555 1_555 1_555 no Cu N(1) C(1) 116.7(2) 1_555 1_555 1_555 yes Cu N(1) H(10) 108.3(2) 1_555 1_555 1_555 no Cu N(1) H(11) 104.6(2) 1_555 1_555 1_555 no C(1) N(1) H(10) 111.7(2) 1_555 1_555 1_555 no C(1) N(1) H(11) 112.0(3) 1_555 1_555 1_555 no H(10) N(1) H(11) 102.3(2) 1_555 1_555 1_555 no Cu N(2) C(3) 115.1(2) 1_555 1_555 1_555 yes Cu N(2) H(12) 108.9(2) 1_555 1_555 1_555 no Cu N(2) H(13) 113.6(2) 1_555 1_555 1_555 no C(3) N(2) H(12) 103.8(2) 1_555 1_555 1_555 no C(3) N(2) H(13) 102.7(2) 1_555 1_555 1_555 no H(12) N(2) H(13) 112.4(2) 1_555 1_555 1_555 no Cu N(3) C(5) 109.4(2) 1_555 1_555 1_555 yes Cu N(3) H(14) 108.2(2) 1_555 1_555 1_555 no Cu N(3) H(15) 105.8(2) 1_555 1_555 1_555 no C(5) N(3) H(14) 115.8(2) 1_555 1_555 1_555 no C(5) N(3) H(15) 97.1(2) 1_555 1_555 1_555 no H(14) N(3) H(15) 119.6(2) 1_555 1_555 1_555 no Cu N(4) C(7) 108.3(2) 1_555 1_555 1_555 yes Cu N(4) H(16) 118.8(2) 1_555 1_555 1_555 no Cu N(4) H(17) 110.9(2) 1_555 1_555 1_555 no C(7) N(4) H(16) 111.8(2) 1_555 1_555 1_555 no C(7) N(4) H(17) 106.1(2) 1_555 1_555 1_555 no H(16) N(4) H(17) 100.0(2) 1_555 1_555 1_555 no C(8) N(5) C(9) 124.0(2) 1_555 1_555 1_555 yes C(8) N(5) H(20) 122.4(3) 1_555 1_555 1_555 no C(9) N(5) H(20) 113.0(2) 1_555 1_555 1_555 no N(1) C(1) C(2) 108.6(3) 1_555 1_555 1_555 yes N(1) C(1) C(6) 111.6(2) 1_555 1_555 1_555 yes N(1) C(1) H(1) 107.7(3) 1_555 1_555 1_555 no C(2) C(1) C(6) 111.2(3) 1_555 1_555 1_555 yes C(2) C(1) H(1) 107.2(2) 1_555 1_555 1_555 no C(6) C(1) H(1) 110.3(3) 1_555 1_555 1_555 no C(1) C(2) C(3) 113.3(2) 1_555 1_555 1_555 yes C(1) C(2) H(2) 110.7(3) 1_555 1_555 1_555 no C(1) C(2) H(3) 106.4(3) 1_555 1_555 1_555 no C(3) C(2) H(2) 120.8(3) 1_555 1_555 1_555 no C(3) C(2) H(3) 109.3(3) 1_555 1_555 1_555 no H(2) C(2) H(3) 93.7(2) 1_555 1_555 1_555 no N(2) C(3) C(2) 110.5(2) 1_555 1_555 1_555 yes N(2) C(3) C(4) 110.3(2) 1_555 1_555 1_555 yes N(2) C(3) H(4) 109.3(3) 1_555 1_555 1_555 no C(2) C(3) C(4) 112.0(3) 1_555 1_555 1_555 yes C(2) C(3) H(4) 109.3(3) 1_555 1_555 1_555 no C(4) C(3) H(4) 105.3(3) 1_555 1_555 1_555 no C(3) C(4) C(5) 115.2(2) 1_555 1_555 1_555 yes C(3) C(4) H(5) 103.2(2) 1_555 1_555 1_555 no C(3) C(4) H(6) 116.5(3) 1_555 1_555 1_555 no C(5) C(4) H(5) 108.2(3) 1_555 1_555 1_555 no C(5) C(4) H(6) 101.8(2) 1_555 1_555 1_555 no H(5) C(4) H(6) 112.0(3) 1_555 1_555 1_555 no N(3) C(5) C(4) 110.7(2) 1_555 1_555 1_555 yes N(3) C(5) C(6) 110.7(2) 1_555 1_555 1_555 yes N(3) C(5) H(7) 101.2(2) 1_555 1_555 1_555 no C(4) C(5) C(6) 111.5(2) 1_555 1_555 1_555 yes C(4) C(5) H(7) 106.2(2) 1_555 1_555 1_555 no C(6) C(5) H(7) 116.0(3) 1_555 1_555 1_555 no C(1) C(6) C(5) 115.2(3) 1_555 1_555 1_555 yes C(1) C(6) H(8) 107.0(3) 1_555 1_555 1_555 no C(1) C(6) H(9) 97.9(3) 1_555 1_555 1_555 no C(5) C(6) H(8) 105.6(3) 1_555 1_555 1_555 no C(5) C(6) H(9) 123.9(3) 1_555 1_555 1_555 no H(8) C(6) H(9) 106.0(3) 1_555 1_555 1_555 no N(4) C(7) C(8) 106.1(2) 1_555 1_555 1_555 yes N(4) C(7) H(18) 112.1(3) 1_555 1_555 1_555 no N(4) C(7) H(19) 114.1(3) 1_555 1_555 1_555 no C(8) C(7) H(18) 113.2(3) 1_555 1_555 1_555 no C(8) C(7) H(19) 111.6(3) 1_555 1_555 1_555 no H(18) C(7) H(19) 99.9(2) 1_555 1_555 1_555 no O(1) C(8) N(5) 122.6(3) 1_555 1_555 1_555 yes O(1) C(8) C(7) 119.1(2) 1_555 1_555 1_555 yes N(5) C(8) C(7) 118.3(3) 1_555 1_555 1_555 yes N(5) C(9) C(10) 109.0(2) 1_555 1_555 1_555 yes N(5) C(9) H(21) 114.4(3) 1_555 1_555 1_555 no N(5) C(9) H(22) 116.0(3) 1_555 1_555 1_555 no C(10) C(9) H(21) 105.7(2) 1_555 1_555 1_555 no C(10) C(9) H(22) 104.6(3) 1_555 1_555 1_555 no H(21) C(9) H(22) 106.1(3) 1_555 1_555 1_555 no O(2) C(10) O(3) 126.9(3) 1_555 1_555 1_555 yes O(2) C(10) C(9) 117.2(3) 1_555 1_555 1_555 yes O(3) C(10) C(9) 116.0(3) 1_555 1_555 1_555 yes C(12) C(11) C(16) 114.3(3) 1_555 1_555 1_555 yes C(12) C(11) B 126.1(2) 1_555 1_555 1_555 yes C(16) C(11) B 119.5(2) 1_555 1_555 1_555 yes C(11) C(12) C(13) 123.4(3) 1_555 1_555 1_555 yes C(11) C(12) H(23) 119.7(3) 1_555 1_555 1_555 no C(13) C(12) H(23) 116.4(3) 1_555 1_555 1_555 no C(12) C(13) C(14) 119.9(3) 1_555 1_555 1_555 yes C(12) C(13) H(24) 121.4(3) 1_555 1_555 1_555 no C(14) C(13) H(24) 118.7(3) 1_555 1_555 1_555 no C(13) C(14) C(15) 118.7(3) 1_555 1_555 1_555 yes C(13) C(14) H(25) 105.0(3) 1_555 1_555 1_555 no C(15) C(14) H(25) 136.3(4) 1_555 1_555 1_555 no C(14) C(15) C(16) 120.6(3) 1_555 1_555 1_555 yes C(14) C(15) H(26) 116.9(3) 1_555 1_555 1_555 no C(16) C(15) H(26) 121.8(3) 1_555 1_555 1_555 no C(11) C(16) C(15) 123.1(3) 1_555 1_555 1_555 yes C(11) C(16) H(27) 115.9(3) 1_555 1_555 1_555 no C(15) C(16) H(27) 120.8(3) 1_555 1_555 1_555 no C(18) C(17) C(22) 114.1(2) 1_555 1_555 1_555 yes C(18) C(17) B 124.5(2) 1_555 1_555 1_555 yes C(22) C(17) B 121.4(2) 1_555 1_555 1_555 yes C(17) C(18) C(19) 122.8(3) 1_555 1_555 1_555 yes C(17) C(18) H(28) 120.3(3) 1_555 1_555 1_555 no C(19) C(18) H(28) 116.9(3) 1_555 1_555 1_555 no C(18) C(19) C(20) 120.5(3) 1_555 1_555 1_555 yes C(18) C(19) H(29) 118.3(3) 1_555 1_555 1_555 no C(20) C(19) H(29) 120.9(3) 1_555 1_555 1_555 no C(19) C(20) C(21) 119.1(3) 1_555 1_555 1_555 yes C(19) C(20) H(30) 122.3(4) 1_555 1_555 1_555 no C(21) C(20) H(30) 118.7(3) 1_555 1_555 1_555 no C(20) C(21) C(22) 119.5(3) 1_555 1_555 1_555 yes C(20) C(21) H(31) 119.2(3) 1_555 1_555 1_555 no C(22) C(21) H(31) 121.3(3) 1_555 1_555 1_555 no C(17) C(22) C(21) 124.2(3) 1_555 1_555 1_555 yes C(17) C(22) H(32) 119.3(3) 1_555 1_555 1_555 no C(21) C(22) H(32) 116.0(3) 1_555 1_555 1_555 no C(24) C(23) C(28) 114.1(2) 1_555 1_555 1_555 yes C(24) C(23) B 126.0(2) 1_555 1_555 1_555 yes C(28) C(23) B 119.8(2) 1_555 1_555 1_555 yes C(23) C(24) C(25) 123.3(3) 1_555 1_555 1_555 yes C(23) C(24) H(33) 109.8(2) 1_555 1_555 1_555 no C(25) C(24) H(33) 126.8(3) 1_555 1_555 1_555 no C(24) C(25) C(26) 120.3(3) 1_555 1_555 1_555 yes C(24) C(25) H(34) 117.5(3) 1_555 1_555 1_555 no C(26) C(25) H(34) 122.2(3) 1_555 1_555 1_555 no C(25) C(26) C(27) 118.4(3) 1_555 1_555 1_555 yes C(25) C(26) H(35) 116.6(3) 1_555 1_555 1_555 no C(27) C(26) H(35) 124.4(3) 1_555 1_555 1_555 no C(26) C(27) C(28) 120.8(3) 1_555 1_555 1_555 yes C(26) C(27) H(36) 122.9(3) 1_555 1_555 1_555 no C(28) C(27) H(36) 116.1(3) 1_555 1_555 1_555 no C(23) C(28) C(27) 123.0(3) 1_555 1_555 1_555 yes C(23) C(28) H(37) 112.4(3) 1_555 1_555 1_555 no C(27) C(28) H(37) 123.5(3) 1_555 1_555 1_555 no C(30) C(29) C(34) 114.7(3) 1_555 1_555 1_555 yes C(30) C(29) B 123.1(2) 1_555 1_555 1_555 yes C(34) C(29) B 122.2(3) 1_555 1_555 1_555 yes C(29) C(30) C(31) 123.0(3) 1_555 1_555 1_555 yes C(29) C(30) H(38) 121.4(3) 1_555 1_555 1_555 no C(31) C(30) H(38) 115.2(3) 1_555 1_555 1_555 no C(30) C(31) C(32) 119.4(3) 1_555 1_555 1_555 yes C(30) C(31) H(39) 124.9(3) 1_555 1_555 1_555 no C(32) C(31) H(39) 113.8(3) 1_555 1_555 1_555 no C(31) C(32) C(33) 119.6(3) 1_555 1_555 1_555 yes C(31) C(32) H(40) 117.3(3) 1_555 1_555 1_555 no C(33) C(32) H(40) 122.9(3) 1_555 1_555 1_555 no C(32) C(33) C(34) 120.4(3) 1_555 1_555 1_555 yes C(32) C(33) H(41) 122.9(3) 1_555 1_555 1_555 no C(34) C(33) H(41) 116.3(3) 1_555 1_555 1_555 no C(29) C(34) C(33) 123.0(3) 1_555 1_555 1_555 yes C(29) C(34) H(42) 118.5(3) 1_555 1_555 1_555 no C(33) C(34) H(42) 118.5(3) 1_555 1_555 1_555 no O(4) C(35) H(43) 105.4(6) 1_555 1_555 1_555 no O(4) C(35) H(44) 90.4(6) 1_555 1_555 1_555 no O(4) C(35) H(45) 162.9(9) 1_555 1_555 1_555 no H(43) C(35) H(44) 72.3(4) 1_555 1_555 1_555 no H(43) C(35) H(45) 74.1(4) 1_555 1_555 1_555 no H(44) C(35) H(45) 73.0(6) 1_555 1_555 1_555 no C(11) B C(17) 109.5(2) 1_555 1_555 1_555 yes C(11) B C(23) 105.4(2) 1_555 1_555 1_555 yes C(11) B C(29) 111.0(2) 1_555 1_555 1_555 yes C(17) B C(23) 111.6(2) 1_555 1_555 1_555 yes C(17) B C(29) 109.7(2) 1_555 1_555 1_555 yes C(23) B C(29) 109.5(2) 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Cu O(1) C(8) N(5) 173.6(2) 1_555 1_555 1_555 1_555 yes Cu O(1) C(8) C(7) -5.7(4) 1_555 1_555 1_555 1_555 yes Cu N(1) C(1) C(2) -62.0(3) 1_555 1_555 1_555 1_555 yes Cu N(1) C(1) C(6) 61.0(3) 1_555 1_555 1_555 1_555 yes Cu N(2) C(3) C(2) 61.3(3) 1_555 1_555 1_555 1_555 yes Cu N(2) C(3) C(4) -63.1(3) 1_555 1_555 1_555 1_555 yes Cu N(3) C(5) C(4) 60.5(3) 1_555 1_555 1_555 1_555 yes Cu N(3) C(5) C(6) -63.7(3) 1_555 1_555 1_555 1_555 yes Cu N(4) C(7) C(8) -36.8(3) 1_555 1_555 1_555 1_555 yes O(1) Cu N(1) C(1) -151.2(2) 1_555 1_555 1_555 1_555 yes O(1) Cu N(2) C(3) -141.3(3) 1_555 1_555 1_555 1_555 yes O(1) Cu N(3) C(5) 137.3(2) 1_555 1_555 1_555 1_555 yes O(1) Cu N(4) C(7) 28.3(2) 1_555 1_555 1_555 1_555 yes O(1) C(8) N(5) C(9) -1.3(5) 1_555 1_555 1_555 1_555 yes O(1) C(8) C(7) N(4) 29.0(4) 1_555 1_555 1_555 1_555 yes O(2) C(10) C(9) N(5) -5.2(4) 1_555 1_555 1_555 1_555 yes O(3) C(10) C(9) N(5) 175.2(3) 1_555 1_555 1_555 1_555 yes N(1) Cu O(1) C(8) 173.9(2) 1_555 1_555 1_555 1_555 yes N(1) Cu N(2) C(3) -45.1(2) 1_555 1_555 1_555 1_555 yes N(1) Cu N(3) C(5) 47.6(2) 1_555 1_555 1_555 1_555 yes N(1) Cu N(4) C(7) 63.3(5) 1_555 1_555 1_555 1_555 yes N(1) C(1) C(2) C(3) 71.4(3) 1_555 1_555 1_555 1_555 yes N(1) C(1) C(6) C(5) -70.2(3) 1_555 1_555 1_555 1_555 yes N(2) Cu O(1) C(8) -89.5(4) 1_555 1_555 1_555 1_555 yes N(2) Cu N(1) C(1) 46.3(2) 1_555 1_555 1_555 1_555 yes N(2) Cu N(3) C(5) -45.1(2) 1_555 1_555 1_555 1_555 yes N(2) Cu N(4) C(7) -169.0(2) 1_555 1_555 1_555 1_555 yes N(2) C(3) C(2) C(1) -72.3(3) 1_555 1_555 1_555 1_555 yes N(2) C(3) C(4) C(5) 74.5(3) 1_555 1_555 1_555 1_555 yes N(3) Cu O(1) C(8) 82.5(2) 1_555 1_555 1_555 1_555 yes N(3) Cu N(1) C(1) -46.7(2) 1_555 1_555 1_555 1_555 yes N(3) Cu N(2) C(3) 46.5(2) 1_555 1_555 1_555 1_555 yes N(3) Cu N(4) C(7) -75.2(2) 1_555 1_555 1_555 1_555 yes N(3) C(5) C(4) C(3) -76.3(3) 1_555 1_555 1_555 1_555 yes N(3) C(5) C(6) C(1) 75.2(3) 1_555 1_555 1_555 1_555 yes N(4) Cu O(1) C(8) -13.3(2) 1_555 1_555 1_555 1_555 yes N(4) Cu N(1) C(1) 174.3(4) 1_555 1_555 1_555 1_555 yes N(4) Cu N(2) C(3) 144.8(2) 1_555 1_555 1_555 1_555 yes N(4) Cu N(3) C(5) -140.7(2) 1_555 1_555 1_555 1_555 yes N(4) C(7) C(8) N(5) -150.3(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) 51.1(3) 1_555 1_555 1_555 1_555 yes C(1) C(6) C(5) C(4) -48.5(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(6) C(5) 51.3(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) -49.0(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(6) -51.8(4) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) 47.3(3) 1_555 1_555 1_555 1_555 yes C(7) C(8) N(5) C(9) 178.0(3) 1_555 1_555 1_555 1_555 yes C(8) N(5) C(9) C(10) -170.6(3) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) -0.7(5) 1_555 1_555 1_555 1_555 yes C(11) C(16) C(15) C(14) 0.0(5) 1_555 1_555 1_555 1_555 yes C(11) B C(17) C(18) -110.5(3) 1_555 1_555 1_555 1_555 yes C(11) B C(17) C(22) 67.8(3) 1_555 1_555 1_555 1_555 yes C(11) B C(23) C(24) -138.8(3) 1_555 1_555 1_555 1_555 yes C(11) B C(23) C(28) 43.8(3) 1_555 1_555 1_555 1_555 yes C(11) B C(29) C(30) -123.2(3) 1_555 1_555 1_555 1_555 yes C(11) B C(29) C(34) 57.2(3) 1_555 1_555 1_555 1_555 yes C(12) C(11) C(16) C(15) -0.8(4) 1_555 1_555 1_555 1_555 yes C(12) C(11) B C(17) 116.1(3) 1_555 1_555 1_555 1_555 yes C(12) C(11) B C(23) -123.6(3) 1_555 1_555 1_555 1_555 yes C(12) C(11) B C(29) -5.2(4) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) -0.1(5) 1_555 1_555 1_555 1_555 yes C(13) C(12) C(11) C(16) 1.1(4) 1_555 1_555 1_555 1_555 yes C(13) C(12) C(11) B 177.4(3) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) 0.5(5) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(11) B -177.3(3) 1_555 1_555 1_555 1_555 yes C(16) C(11) B C(17) -67.8(3) 1_555 1_555 1_555 1_555 yes C(16) C(11) B C(23) 52.4(3) 1_555 1_555 1_555 1_555 yes C(16) C(11) B C(29) 170.9(2) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(20) 0.0(5) 1_555 1_555 1_555 1_555 yes C(17) C(22) C(21) C(20) -0.7(5) 1_555 1_555 1_555 1_555 yes C(17) B C(23) C(24) -19.9(4) 1_555 1_555 1_555 1_555 yes C(17) B C(23) C(28) 162.6(3) 1_555 1_555 1_555 1_555 yes C(17) B C(29) C(30) 115.6(3) 1_555 1_555 1_555 1_555 yes C(17) B C(29) C(34) -64.0(3) 1_555 1_555 1_555 1_555 yes C(18) C(17) C(22) C(21) 1.4(4) 1_555 1_555 1_555 1_555 yes data_Tan168_Cu(tach)(gly)_compl #------------------------------------------------------------------------------ _audit_creation_date 'Wed Oct 7 17:05:19 1998' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 586.04 _chemical_formula_analytical ? _chemical_formula_sum 'C32 H39 B Cu N4 O2 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 9.879(2) _cell_length_b 30.374(9) _cell_length_c 9.769(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2931(1) _cell_formula_units_Z 4 _cell_measurement_temperature 273.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.9 _cell_measurement_theta_max 17.1 #------------------------------------------------------------------------------ _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21 ' _symmetry_Int_Tables_number 19 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'blue' _exptl_crystal_size_max 0.800 _exptl_crystal_size_mid 0.800 _exptl_crystal_size_min 0.300 _exptl_crystal_density_diffrn 1.328 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1236.00 _exptl_absorpt_coefficient_mu 0.781 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.689 _exptl_absorpt_correction_T_max 0.980 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 273.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 0 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -1.47 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_reflns_number 3808 _reflns_number_total 3808 _reflns_number_gt 2857 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_av_sigmaI/netI 0.045 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -39 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.01 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.07579 _diffrn_orient_matrix_UB_12 0.01882 _diffrn_orient_matrix_UB_13 -0.03423 _diffrn_orient_matrix_UB_21 0.03411 _diffrn_orient_matrix_UB_22 -0.00347 _diffrn_orient_matrix_UB_23 -0.09577 _diffrn_orient_matrix_UB_31 -0.05779 _diffrn_orient_matrix_UB_32 -0.02679 _diffrn_orient_matrix_UB_33 -0.01169 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Cu' 'Cu' 0.320 1.265 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'B' 'B' 0.001 0.001 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ 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_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu(1) Cu 1.18635(5) 0.07525(1) -0.20068(5) 0.0619(1) Uani 1.00 d . . . O(1) O 1.2412(3) 0.04043(8) -0.0393(3) 0.092(1) Uani 1.00 d . . . O(2) O 1.2043(3) -0.02019(7) 0.0749(3) 0.0748(9) Uani 1.00 d . . . N(1) N 1.1337(4) 0.10469(10) -0.3781(4) 0.0651(9) Uani 1.00 d . . . N(2) N 1.3840(3) 0.0941(1) -0.2184(4) 0.0704(9) Uani 1.00 d . . . N(3) N 1.1320(3) 0.1343(1) -0.0920(3) 0.0524(9) Uani 1.00 d . . . N(4) N 1.0641(3) 0.0235(1) -0.2331(4) 0.067(1) Uani 1.00 d . . . C(1) C 1.1898(5) 0.1496(1) -0.4017(4) 0.0579(9) Uani 1.00 d . . . C(2) C 1.3432(4) 0.1478(1) -0.4014(4) 0.066(1) Uani 1.00 d . . . C(3) C 1.4056(4) 0.1404(1) -0.2608(5) 0.069(1) Uani 1.00 d . . . C(4) C 1.3458(5) 0.1714(2) -0.1557(4) 0.075(1) Uani 1.00 d . . . C(5) C 1.1919(5) 0.1744(1) -0.1533(4) 0.0617(9) Uani 1.00 d . . . C(6) C 1.1372(4) 0.1813(1) -0.2966(5) 0.063(1) Uani 1.00 d . . . C(7) C 1.1759(4) 0.0058(1) -0.0170(4) 0.0544(10) Uani 1.00 d . . . C(8) C 1.0602(5) -0.0035(1) -0.1100(5) 0.074(1) Uani 1.00 d . . . C(9) C 0.7731(3) 0.13153(10) 0.0243(3) 0.0390(7) Uani 1.00 d . . . C(10) C 0.7697(4) 0.1673(1) -0.0632(4) 0.0501(9) Uani 1.00 d . . . C(11) C 0.7709(4) 0.1636(1) -0.2035(4) 0.063(1) Uani 1.00 d . . . C(12) C 0.7712(4) 0.1231(2) -0.2644(4) 0.064(1) Uani 1.00 d . . . C(13) C 0.7689(4) 0.0863(1) -0.1822(4) 0.063(1) Uani 1.00 d . . . C(14) C 0.7737(4) 0.0904(1) -0.0414(4) 0.0522(9) Uani 1.00 d . . . C(15) C 0.8449(3) 0.17706(9) 0.2569(3) 0.0416(8) Uani 1.00 d . . . C(16) C 0.9550(3) 0.1969(1) 0.1924(4) 0.0503(10) Uani 1.00 d . . . C(17) C 1.0351(4) 0.2287(1) 0.2568(5) 0.061(1) Uani 1.00 d . . . C(18) C 1.0067(4) 0.2417(1) 0.3879(5) 0.067(1) Uani 1.00 d . . . C(19) C 0.8974(5) 0.2230(1) 0.4535(4) 0.064(1) Uani 1.00 d . . . C(20) C 0.8184(4) 0.1918(1) 0.3900(3) 0.0515(10) Uani 1.00 d . . . C(21) C 0.8182(3) 0.09239(9) 0.2722(3) 0.0415(8) Uani 1.00 d . . . C(22) C 0.9426(3) 0.0747(1) 0.2389(4) 0.0538(10) Uani 1.00 d . . . C(23) C 1.0004(4) 0.0401(1) 0.3078(5) 0.063(1) Uani 1.00 d . . . C(24) C 0.9325(5) 0.0206(1) 0.4144(4) 0.062(1) Uani 1.00 d . . . C(25) C 0.8106(5) 0.0367(1) 0.4530(4) 0.058(1) Uani 1.00 d . . . C(26) C 0.7536(4) 0.0720(1) 0.3825(4) 0.0468(9) Uani 1.00 d . . . C(27) C 0.5932(3) 0.14196(9) 0.2110(3) 0.0394(7) Uani 1.00 d . . . C(28) C 0.5059(3) 0.1065(1) 0.1946(4) 0.0495(8) Uani 1.00 d . . . C(29) C 0.3666(4) 0.1107(1) 0.2023(5) 0.061(1) Uani 1.00 d . . . C(30) C 0.3080(4) 0.1502(1) 0.2301(4) 0.064(1) Uani 1.00 d . . . C(31) C 0.3907(4) 0.1869(1) 0.2454(4) 0.066(1) Uani 1.00 d . . . C(32) C 0.5300(4) 0.1820(1) 0.2347(4) 0.0521(10) Uani 1.00 d . . . B(1) B 0.7570(3) 0.1360(1) 0.1909(4) 0.0397(8) Uani 1.00 d . . . H(1) H 1.175(4) 0.159(1) -0.490(3) 0.0696 Uiso 1.00 calc . . . H(2) H 1.3781 0.1745 -0.4375 0.0788 Uiso 1.00 calc . . . H(3) H 1.3713 0.1239 -0.4590 0.0788 Uiso 1.00 calc . . . H(4) H 1.516(4) 0.145(1) -0.268(5) 0.1141 Uiso 1.00 calc . . . H(5) H 1.370(4) 0.203(1) -0.172(4) 0.0899 Uiso 1.00 calc . . . H(6) H 1.404(4) 0.164(1) -0.079(4) 0.0899 Uiso 1.00 calc . . . H(7) H 1.162(3) 0.1985(10) -0.101(3) 0.0639 Uiso 1.00 calc . . . H(8) H 1.041(3) 0.1786(10) -0.303(4) 0.0553 Uiso 1.00 calc . . . H(9) H 1.166(3) 0.2133(8) -0.324(3) 0.0459 Uiso 1.00 calc . . . H(10) H 1.048(4) 0.105(1) -0.397(4) 0.0836 Uiso 1.00 calc . . . H(11) H 1.1610 0.0859 -0.4501 0.0836 Uiso 1.00 calc . . . H(12) H 1.4262 0.0757 -0.2828 0.0890 Uiso 1.00 calc . . . H(13) H 1.4255 0.0904 -0.1308 0.0890 Uiso 1.00 calc . . . H(14) H 1.176(4) 0.131(1) -0.023(4) 0.0635 Uiso 1.00 calc . . . H(15) H 1.044(4) 0.135(1) -0.068(4) 0.0635 Uiso 1.00 calc . . . H(16) H 1.060(4) -0.036(1) -0.129(4) 0.0888 Uiso 1.00 calc . . . H(17) H 0.9784 0.0025 -0.0611 0.0888 Uiso 1.00 calc . . . H(18) H 1.117(4) 0.018(1) -0.291(4) 0.0821 Uiso 1.00 calc . . . H(19) H 0.9742 0.0342 -0.2511 0.0821 Uiso 1.00 calc . . . H(20) H 0.761(3) 0.1951(10) -0.034(3) 0.0539 Uiso 1.00 calc . . . H(21) H 0.779(4) 0.189(1) -0.248(4) 0.0816 Uiso 1.00 calc . . . H(22) H 0.757(4) 0.118(1) -0.359(4) 0.0775 Uiso 1.00 calc . . . H(23) H 0.764(5) 0.060(1) -0.205(5) 0.1171 Uiso 1.00 calc . . . H(24) H 0.757(3) 0.0628(8) 0.007(3) 0.0256 Uiso 1.00 calc . . . H(25) H 0.981(3) 0.1908(9) 0.099(3) 0.0387 Uiso 1.00 calc . . . H(26) H 1.119(3) 0.2396(9) 0.213(3) 0.0465 Uiso 1.00 calc . . . H(27) H 1.059(3) 0.2620(9) 0.424(3) 0.0541 Uiso 1.00 calc . . . H(28) H 0.869(3) 0.2335(10) 0.530(3) 0.0484 Uiso 1.00 calc . . . H(29) H 0.749(3) 0.1813(9) 0.431(3) 0.0345 Uiso 1.00 calc . . . H(30) H 0.982(3) 0.0869(10) 0.164(3) 0.0485 Uiso 1.00 calc . . . H(31) H 1.074(4) 0.030(1) 0.285(4) 0.0769 Uiso 1.00 calc . . . H(32) H 0.955(4) -0.005(1) 0.451(4) 0.0705 Uiso 1.00 calc . . . H(33) H 0.768(3) 0.0240(9) 0.529(4) 0.0590 Uiso 1.00 calc . . . H(34) H 0.667(3) 0.0817(8) 0.405(3) 0.0359 Uiso 1.00 calc . . . H(35) H 0.555(3) 0.0786(9) 0.161(3) 0.0418 Uiso 1.00 calc . . . H(36) H 0.321(2) 0.0929(7) 0.214(3) 0.0214 Uiso 1.00 calc . . . H(37) H 0.211(3) 0.1574(9) 0.236(3) 0.0498 Uiso 1.00 calc . . . H(38) H 0.346(3) 0.2151(10) 0.246(4) 0.0664 Uiso 1.00 calc . . . H(39) H 0.586(2) 0.2056(8) 0.243(3) 0.0301 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu(1) 0.0880(3) 0.0423(2) 0.0554(3) -0.0150(2) -0.0235(3) 0.0087(2) O(1) 0.142(3) 0.056(1) 0.078(2) -0.037(2) -0.055(2) 0.029(1) O(2) 0.099(2) 0.057(1) 0.068(2) 0.015(2) 0.000(2) 0.024(1) N(1) 0.092(3) 0.043(1) 0.060(2) 0.006(2) -0.028(2) 0.003(1) N(2) 0.061(1) 0.080(2) 0.070(2) 0.017(1) -0.003(2) 0.009(2) N(3) 0.057(2) 0.052(1) 0.048(2) 0.002(2) 0.009(2) 0.004(1) N(4) 0.063(2) 0.067(2) 0.071(3) -0.018(2) -0.018(2) 0.008(2) C(1) 0.075(2) 0.050(2) 0.050(2) 0.001(2) -0.003(2) 0.013(2) C(2) 0.075(2) 0.064(2) 0.057(2) 0.006(2) 0.021(2) 0.007(2) C(3) 0.046(2) 0.089(2) 0.074(2) -0.006(2) 0.001(2) 0.019(2) C(4) 0.092(2) 0.073(3) 0.060(3) -0.044(2) -0.009(2) 0.006(2) C(5) 0.096(2) 0.037(2) 0.052(2) 0.007(2) 0.018(2) -0.005(1) C(6) 0.081(3) 0.044(2) 0.065(2) 0.012(2) 0.001(2) 0.013(2) C(7) 0.070(2) 0.040(2) 0.053(2) 0.010(2) 0.008(2) 0.001(1) C(8) 0.082(3) 0.061(2) 0.081(3) -0.024(2) -0.017(2) 0.017(2) C(9) 0.027(2) 0.045(1) 0.045(1) 0.005(1) 0.001(1) -0.003(1) C(10) 0.050(2) 0.047(2) 0.054(2) 0.006(2) 0.005(2) 0.002(1) C(11) 0.062(2) 0.075(2) 0.053(2) 0.004(2) 0.000(2) 0.013(2) C(12) 0.053(2) 0.092(2) 0.047(2) 0.011(2) 0.001(2) -0.008(2) C(13) 0.064(2) 0.070(2) 0.054(2) 0.008(2) 0.001(2) -0.024(2) C(14) 0.060(2) 0.047(2) 0.050(2) -0.002(2) 0.006(2) -0.007(2) C(15) 0.042(2) 0.035(1) 0.048(2) 0.008(1) -0.007(1) -0.003(1) C(16) 0.040(2) 0.047(2) 0.063(2) 0.003(1) 0.004(2) -0.010(2) C(17) 0.040(2) 0.044(2) 0.098(3) -0.003(2) -0.004(2) -0.005(2) C(18) 0.064(2) 0.044(2) 0.092(3) 0.001(2) -0.039(2) -0.008(2) C(19) 0.090(3) 0.052(2) 0.052(2) -0.004(2) -0.023(2) -0.009(2) C(20) 0.062(2) 0.050(2) 0.042(2) -0.003(2) -0.005(2) 0.001(1) C(21) 0.045(2) 0.035(1) 0.044(2) -0.005(1) -0.007(2) -0.003(1) C(22) 0.050(2) 0.053(2) 0.058(2) 0.002(2) 0.007(2) 0.004(2) C(23) 0.060(2) 0.059(2) 0.071(3) 0.022(2) -0.011(2) -0.005(2) C(24) 0.084(3) 0.042(2) 0.061(2) 0.007(2) -0.022(2) -0.004(2) C(25) 0.079(2) 0.050(2) 0.046(2) -0.006(2) -0.007(2) 0.009(2) C(26) 0.047(2) 0.046(2) 0.048(2) -0.006(2) -0.002(2) -0.003(1) C(27) 0.040(1) 0.047(1) 0.031(2) 0.000(1) -0.001(2) -0.004(2) C(28) 0.045(1) 0.051(2) 0.052(2) 0.001(1) -0.004(2) -0.003(2) C(29) 0.046(1) 0.078(2) 0.059(2) -0.016(2) -0.005(2) 0.004(2) C(30) 0.044(2) 0.106(2) 0.041(2) 0.017(2) -0.005(2) -0.015(2) C(31) 0.061(2) 0.081(2) 0.056(3) 0.032(2) -0.008(2) -0.020(2) C(32) 0.055(2) 0.049(2) 0.052(2) 0.003(1) -0.002(2) -0.010(2) B(1) 0.040(2) 0.036(1) 0.043(2) 0.000(1) 0.000(2) 0.000(2) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00004|Fo|^2^]' _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack 0.63(2) _refine_ls_number_reflns 2857 _refine_ls_number_parameters 458 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0518 _refine_ls_R_factor_gt 0.0518 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0510 _refine_ls_wR_factor_gt 0.0510 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 3.203 _refine_ls_shift/su_max 0.0960 _refine_ls_shift/su_mean 0.0140 _refine_diff_density_min -0.48 _refine_diff_density_max 0.59 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu(1) O(1) 1.974(4) 1_555 1_555 yes Cu(1) N(1) 2.019(6) 1_555 1_555 yes Cu(1) N(2) 2.042(6) 1_555 1_555 yes Cu(1) N(3) 2.152(6) 1_555 1_555 yes Cu(1) N(4) 2.007(6) 1_555 1_555 yes O(1) C(7) 1.253(7) 1_555 1_555 yes O(2) C(7) 1.228(7) 1_555 1_555 yes N(1) C(1) 1.491(8) 1_555 1_555 yes N(1) H(42) 0.87(7) 1_555 1_555 no N(1) H(43) 0.945 1_555 1_555 no N(2) C(3) 1.483(8) 1_555 1_555 yes N(2) H(44) 0.956 1_555 1_555 no N(2) H(45) 0.939 1_555 1_555 no N(3) C(5) 1.479(8) 1_555 1_555 yes N(3) H(46) 0.90(6) 1_555 1_555 no N(3) H(47) 0.81(6) 1_555 1_555 no N(4) C(8) 1.457(10) 1_555 1_555 yes N(4) H(48) 0.961 1_555 1_555 no N(4) H(49) 0.78(7) 1_555 1_555 no C(1) C(2) 1.52(1) 1_555 1_555 yes C(1) C(6) 1.500(10) 1_555 1_555 yes C(1) H(33) 0.92(6) 1_555 1_555 no C(2) C(3) 1.52(1) 1_555 1_555 yes C(2) H(34) 0.948 1_555 1_555 no C(2) H(35) 0.960 1_555 1_555 no C(3) C(4) 1.51(1) 1_555 1_555 yes C(3) H(36) 1.10(7) 1_555 1_555 no C(4) C(5) 1.52(1) 1_555 1_555 yes C(4) H(37) 0.97(7) 1_555 1_555 no C(4) H(38) 1.00(6) 1_555 1_555 no C(5) C(6) 1.52(1) 1_555 1_555 yes C(5) H(39) 0.94(5) 1_555 1_555 no C(6) H(40) 0.96(5) 1_555 1_555 no C(6) H(41) 1.05(5) 1_555 1_555 no C(7) C(8) 1.488(10) 1_555 1_555 yes C(8) H(50) 0.955 1_555 1_555 no C(8) H(51) 1.01(6) 1_555 1_555 no C(9) C(10) 1.384(8) 1_555 1_555 yes C(9) C(14) 1.405(7) 1_555 1_555 yes C(9) B(1) 1.641(9) 1_555 1_555 yes C(10) C(11) 1.375(10) 1_555 1_555 yes C(10) H(52) 0.89(5) 1_555 1_555 no C(11) C(12) 1.367(10) 1_555 1_555 yes C(11) H(53) 0.89(6) 1_555 1_555 no C(12) C(13) 1.376(10) 1_555 1_555 yes C(12) H(54) 0.94(7) 1_555 1_555 no C(13) C(14) 1.382(10) 1_555 1_555 yes C(13) H(55) 0.83(7) 1_555 1_555 no C(14) H(56) 0.98(4) 1_555 1_555 no C(15) C(16) 1.394(8) 1_555 1_555 yes C(15) C(20) 1.400(8) 1_555 1_555 yes C(15) B(1) 1.651(8) 1_555 1_555 yes C(16) C(17) 1.399(9) 1_555 1_555 yes C(16) H(57) 0.97(5) 1_555 1_555 no C(17) C(18) 1.37(1) 1_555 1_555 yes C(17) H(58) 0.99(5) 1_555 1_555 no C(18) C(19) 1.38(1) 1_555 1_555 yes C(18) H(59) 0.88(5) 1_555 1_555 no C(19) C(20) 1.375(9) 1_555 1_555 yes C(19) H(60) 0.86(6) 1_555 1_555 no C(20) H(61) 0.86(5) 1_555 1_555 no C(21) C(22) 1.380(8) 1_555 1_555 yes C(21) C(26) 1.396(8) 1_555 1_555 yes C(21) B(1) 1.658(8) 1_555 1_555 yes C(22) C(23) 1.372(9) 1_555 1_555 yes C(22) H(62) 0.91(5) 1_555 1_555 no C(23) C(24) 1.37(1) 1_555 1_555 yes C(23) H(63) 0.82(6) 1_555 1_555 no C(24) C(25) 1.35(1) 1_555 1_555 yes C(24) H(64) 0.89(6) 1_555 1_555 no C(25) C(26) 1.394(9) 1_555 1_555 yes C(25) H(65) 0.93(6) 1_555 1_555 no C(26) H(66) 0.93(5) 1_555 1_555 no C(27) C(28) 1.389(7) 1_555 1_555 yes C(27) C(32) 1.385(7) 1_555 1_555 yes C(27) B(1) 1.640(8) 1_555 1_555 yes C(28) C(29) 1.385(8) 1_555 1_555 yes C(28) H(67) 1.03(5) 1_555 1_555 no C(29) C(30) 1.360(9) 1_555 1_555 yes C(29) H(68) 0.71(4) 1_555 1_555 no C(30) C(31) 1.389(10) 1_555 1_555 yes C(30) H(69) 0.99(5) 1_555 1_555 no C(31) C(32) 1.388(9) 1_555 1_555 yes C(31) H(70) 0.97(5) 1_555 1_555 no C(32) H(71) 0.91(4) 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O(1) Cu(1) N(1) 173.6(2) 1_555 1_555 1_555 yes O(1) Cu(1) N(2) 87.5(2) 1_555 1_555 1_555 yes O(1) Cu(1) N(3) 97.0(2) 1_555 1_555 1_555 yes O(1) Cu(1) N(4) 82.6(2) 1_555 1_555 1_555 yes N(1) Cu(1) N(2) 92.8(3) 1_555 1_555 1_555 yes N(1) Cu(1) N(3) 89.4(2) 1_555 1_555 1_555 yes N(1) Cu(1) N(4) 93.2(2) 1_555 1_555 1_555 yes N(2) Cu(1) N(3) 92.7(2) 1_555 1_555 1_555 yes N(2) Cu(1) N(4) 141.4(2) 1_555 1_555 1_555 yes N(3) Cu(1) N(4) 125.5(2) 1_555 1_555 1_555 yes Cu(1) O(1) C(7) 116.6(4) 1_555 1_555 1_555 yes Cu(1) N(1) C(1) 116.3(4) 1_555 1_555 1_555 yes Cu(1) N(1) H(42) 115(5) 1_555 1_555 1_555 no Cu(1) N(1) H(43) 107.3(4) 1_555 1_555 1_555 no C(1) N(1) H(42) 109(4) 1_555 1_555 1_555 no C(1) N(1) H(43) 109.4(6) 1_555 1_555 1_555 no H(42) N(1) H(43) 96(4) 1_555 1_555 1_555 no Cu(1) N(2) C(3) 115.3(4) 1_555 1_555 1_555 yes Cu(1) N(2) H(44) 107.6(4) 1_555 1_555 1_555 no Cu(1) N(2) H(45) 108.4(4) 1_555 1_555 1_555 no C(3) N(2) H(44) 107.3(6) 1_555 1_555 1_555 no C(3) N(2) H(45) 108.3(6) 1_555 1_555 1_555 no H(44) N(2) H(45) 109.9(5) 1_555 1_555 1_555 no Cu(1) N(3) C(5) 112.7(4) 1_555 1_555 1_555 yes Cu(1) N(3) H(46) 113(3) 1_555 1_555 1_555 no Cu(1) N(3) H(47) 99(4) 1_555 1_555 1_555 no C(5) N(3) H(46) 117(4) 1_555 1_555 1_555 no C(5) N(3) H(47) 102(4) 1_555 1_555 1_555 no H(46) N(3) H(47) 108(6) 1_555 1_555 1_555 no Cu(1) N(4) C(8) 109.1(4) 1_555 1_555 1_555 yes Cu(1) N(4) H(48) 108.7(5) 1_555 1_555 1_555 no Cu(1) N(4) H(49) 82(5) 1_555 1_555 1_555 no C(8) N(4) H(48) 108.4(6) 1_555 1_555 1_555 no C(8) N(4) H(49) 119(5) 1_555 1_555 1_555 no H(48) N(4) H(49) 123(6) 1_555 1_555 1_555 no N(1) C(1) C(2) 109.7(6) 1_555 1_555 1_555 yes N(1) C(1) C(6) 110.7(6) 1_555 1_555 1_555 yes N(1) C(1) H(33) 111(3) 1_555 1_555 1_555 no C(2) C(1) C(6) 111.6(7) 1_555 1_555 1_555 yes C(2) C(1) H(33) 99(4) 1_555 1_555 1_555 no C(6) C(1) H(33) 112(3) 1_555 1_555 1_555 no C(1) C(2) C(3) 114.3(6) 1_555 1_555 1_555 yes C(1) C(2) H(34) 109.4(6) 1_555 1_555 1_555 no C(1) C(2) H(35) 108.4(7) 1_555 1_555 1_555 no C(3) C(2) H(34) 108.3(7) 1_555 1_555 1_555 no C(3) C(2) H(35) 107.5(6) 1_555 1_555 1_555 no H(34) C(2) H(35) 108.8(6) 1_555 1_555 1_555 no N(2) C(3) C(2) 109.5(6) 1_555 1_555 1_555 yes N(2) C(3) C(4) 110.2(6) 1_555 1_555 1_555 yes N(2) C(3) H(36) 106(3) 1_555 1_555 1_555 no C(2) C(3) C(4) 111.2(6) 1_555 1_555 1_555 yes C(2) C(3) H(36) 108(4) 1_555 1_555 1_555 no C(4) C(3) H(36) 110(3) 1_555 1_555 1_555 no C(3) C(4) C(5) 115.9(6) 1_555 1_555 1_555 yes C(3) C(4) H(37) 98(4) 1_555 1_555 1_555 no C(3) C(4) H(38) 113(4) 1_555 1_555 1_555 no C(5) C(4) H(37) 126(4) 1_555 1_555 1_555 no C(5) C(4) H(38) 100(4) 1_555 1_555 1_555 no H(37) C(4) H(38) 101(5) 1_555 1_555 1_555 no N(3) C(5) C(4) 110.9(6) 1_555 1_555 1_555 yes N(3) C(5) C(6) 110.2(6) 1_555 1_555 1_555 yes N(3) C(5) H(39) 107(3) 1_555 1_555 1_555 no C(4) C(5) C(6) 110.5(6) 1_555 1_555 1_555 yes C(4) C(5) H(39) 111(3) 1_555 1_555 1_555 no C(6) C(5) H(39) 106(3) 1_555 1_555 1_555 no C(1) C(6) C(5) 114.8(6) 1_555 1_555 1_555 yes C(1) C(6) H(40) 104(3) 1_555 1_555 1_555 no C(1) C(6) H(41) 109(2) 1_555 1_555 1_555 no C(5) C(6) H(40) 113(4) 1_555 1_555 1_555 no C(5) C(6) H(41) 105(2) 1_555 1_555 1_555 no H(40) C(6) H(41) 109(4) 1_555 1_555 1_555 no O(1) C(7) O(2) 123.4(7) 1_555 1_555 1_555 yes O(1) C(7) C(8) 116.7(6) 1_555 1_555 1_555 yes O(2) C(7) C(8) 120.0(6) 1_555 1_555 1_555 yes N(4) C(8) C(7) 112.1(6) 1_555 1_555 1_555 yes N(4) C(8) H(50) 109.1(7) 1_555 1_555 1_555 no N(4) C(8) H(51) 113(4) 1_555 1_555 1_555 no C(7) C(8) H(50) 108.0(8) 1_555 1_555 1_555 no C(7) C(8) H(51) 107(4) 1_555 1_555 1_555 no H(50) C(8) H(51) 105(4) 1_555 1_555 1_555 no C(10) C(9) C(14) 114.6(6) 1_555 1_555 1_555 yes C(10) C(9) B(1) 123.1(5) 1_555 1_555 1_555 yes C(14) C(9) B(1) 121.8(5) 1_555 1_555 1_555 yes C(9) C(10) C(11) 123.4(6) 1_555 1_555 1_555 yes C(9) C(10) H(52) 123(3) 1_555 1_555 1_555 no C(11) C(10) H(52) 113(3) 1_555 1_555 1_555 no C(10) C(11) C(12) 120.6(7) 1_555 1_555 1_555 yes C(10) C(11) H(53) 114(4) 1_555 1_555 1_555 no C(12) C(11) H(53) 124(4) 1_555 1_555 1_555 no C(11) C(12) C(13) 118.4(7) 1_555 1_555 1_555 yes C(11) C(12) H(54) 125(4) 1_555 1_555 1_555 no C(13) C(12) H(54) 115(4) 1_555 1_555 1_555 no C(12) C(13) C(14) 120.5(6) 1_555 1_555 1_555 yes C(12) C(13) H(55) 129(6) 1_555 1_555 1_555 no C(14) C(13) H(55) 110(6) 1_555 1_555 1_555 no C(9) C(14) C(13) 122.4(6) 1_555 1_555 1_555 yes C(9) C(14) H(56) 122(2) 1_555 1_555 1_555 no C(13) C(14) H(56) 113(2) 1_555 1_555 1_555 no C(16) C(15) C(20) 115.3(6) 1_555 1_555 1_555 yes C(16) C(15) B(1) 124.1(5) 1_555 1_555 1_555 yes C(20) C(15) B(1) 120.4(6) 1_555 1_555 1_555 yes C(15) C(16) C(17) 122.5(7) 1_555 1_555 1_555 yes C(15) C(16) H(57) 123(3) 1_555 1_555 1_555 no C(17) C(16) H(57) 113(3) 1_555 1_555 1_555 no C(16) C(17) C(18) 120.2(7) 1_555 1_555 1_555 yes C(16) C(17) H(58) 120(3) 1_555 1_555 1_555 no C(18) C(17) H(58) 118(3) 1_555 1_555 1_555 no C(17) C(18) C(19) 118.5(7) 1_555 1_555 1_555 yes C(17) C(18) H(59) 117(3) 1_555 1_555 1_555 no C(19) C(18) H(59) 124(3) 1_555 1_555 1_555 no C(18) C(19) C(20) 121.3(7) 1_555 1_555 1_555 yes C(18) C(19) H(60) 120(4) 1_555 1_555 1_555 no C(20) C(19) H(60) 117(4) 1_555 1_555 1_555 no C(15) C(20) C(19) 122.2(7) 1_555 1_555 1_555 yes C(15) C(20) H(61) 117(3) 1_555 1_555 1_555 no C(19) C(20) H(61) 120(3) 1_555 1_555 1_555 no C(22) C(21) C(26) 114.6(5) 1_555 1_555 1_555 yes C(22) C(21) B(1) 121.5(5) 1_555 1_555 1_555 yes C(26) C(21) B(1) 123.8(5) 1_555 1_555 1_555 yes C(21) C(22) C(23) 123.6(7) 1_555 1_555 1_555 yes C(21) C(22) H(62) 114(3) 1_555 1_555 1_555 no C(23) C(22) H(62) 121(3) 1_555 1_555 1_555 no C(22) C(23) C(24) 119.9(7) 1_555 1_555 1_555 yes C(22) C(23) H(63) 120(5) 1_555 1_555 1_555 no C(24) C(23) H(63) 119(5) 1_555 1_555 1_555 no C(23) C(24) C(25) 119.4(7) 1_555 1_555 1_555 yes C(23) C(24) H(64) 124(4) 1_555 1_555 1_555 no C(25) C(24) H(64) 115(4) 1_555 1_555 1_555 no C(24) C(25) C(26) 119.9(7) 1_555 1_555 1_555 yes C(24) C(25) H(65) 118(3) 1_555 1_555 1_555 no C(26) C(25) H(65) 121(3) 1_555 1_555 1_555 no C(21) C(26) C(25) 122.5(6) 1_555 1_555 1_555 yes C(21) C(26) H(66) 117(3) 1_555 1_555 1_555 no C(25) C(26) H(66) 119(3) 1_555 1_555 1_555 no C(28) C(27) C(32) 114.8(5) 1_555 1_555 1_555 yes C(28) C(27) B(1) 120.9(5) 1_555 1_555 1_555 yes C(32) C(27) B(1) 124.2(5) 1_555 1_555 1_555 yes C(27) C(28) C(29) 122.6(6) 1_555 1_555 1_555 yes C(27) C(28) H(67) 112(2) 1_555 1_555 1_555 no C(29) C(28) H(67) 123(2) 1_555 1_555 1_555 no C(28) C(29) C(30) 121.1(6) 1_555 1_555 1_555 yes C(28) C(29) H(68) 124(3) 1_555 1_555 1_555 no C(30) C(29) H(68) 111(3) 1_555 1_555 1_555 no C(29) C(30) C(31) 118.6(6) 1_555 1_555 1_555 yes C(29) C(30) H(69) 128(3) 1_555 1_555 1_555 no C(31) C(30) H(69) 112(3) 1_555 1_555 1_555 no C(30) C(31) C(32) 119.2(7) 1_555 1_555 1_555 yes C(30) C(31) H(70) 116(3) 1_555 1_555 1_555 no C(32) C(31) H(70) 123(3) 1_555 1_555 1_555 no C(27) C(32) C(31) 123.7(6) 1_555 1_555 1_555 yes C(27) C(32) H(71) 115(2) 1_555 1_555 1_555 no C(31) C(32) H(71) 120(2) 1_555 1_555 1_555 no C(9) B(1) C(15) 113.5(5) 1_555 1_555 1_555 yes C(9) B(1) C(21) 111.9(5) 1_555 1_555 1_555 yes C(9) B(1) C(27) 102.9(5) 1_555 1_555 1_555 yes C(15) B(1) C(21) 103.0(4) 1_555 1_555 1_555 yes C(15) B(1) C(27) 112.9(5) 1_555 1_555 1_555 yes C(21) B(1) C(27) 113.0(5) 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ _publ_contact_author_name ' ENTER NAME' _publ_contact_author_address ; ENTER ADDRESS ; _publ_contact_author_email ' ENTER EMAIL ADDRESS ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; _publ_section_synopsis ; ENTER SYNOPSIS ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ;