# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2003 data_global _journal_coden_Cambridge 440 loop_ _publ_author_name 'Hirohiko Houjou' 'Sadatoshi Akabori' 'Kazuhisa Hiratani' 'Atsushi Iwasaki' 'Masatoshi Kanesato' 'Tamako Ogihara' _publ_contact_author_name 'Dr Hirohiko Houjou' _publ_contact_author_address ; Nanoarchitectonics Research Center National Institute of Advanced Industrial Science and Technology Tsukuba Central 4, 1-1-1 Higashi Tsukuba Ibaraki 305-8562 JAPAN ; _publ_contact_author_email H-HOUJOU@AIST.GO.JP _publ_requested_journal 'New Journal of Chemistry' _publ_section_title ; The architecture of dinuclear Ni and Cu complexes : twisted and parallel forms controlled by the self-assembly of Schiff base ligands ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1999). teXsan. Single Crystal Structure Analysis Software. Version 1.10. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. ; #------------------------------------------------------------------------------ data_ai0515 _database_code_CSD 181644 _audit_creation_date 'Fri Dec 14 11:05:09 2001' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C35 H31 Cl3 N2 O5 Ni ' _chemical_formula_moiety ? _chemical_formula_weight 724.70 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,1/2-z -x,-y,-z x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 23.3866(8) _cell_length_b 10.9268(4) _cell_length_c 27.476(1) _cell_angle_alpha 90 _cell_angle_beta 112.0649(9) _cell_angle_gamma 90 _cell_volume 6507.1(4) _cell_formula_units_Z 8 _cell_measurement_reflns_used 17944 _cell_measurement_theta_min 2.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 193.2 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour brown _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.479 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.888 _exptl_absorpt_correction_type none #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 26643 _diffrn_reflns_av_R_equivalents 0.073 _diffrn_reflns_theta_max 27.49 _diffrn_measured_fraction_theta_max 0.9962 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.9962 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 33 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 1.5 sigma(F^2^). 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 7450 _reflns_number_gt 3259 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0562 _refine_ls_wR_factor_ref 0.0659 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 3753 _refine_ls_number_parameters 415 _refine_ls_goodness_of_fit_ref 1.239 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.01000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0020 _refine_diff_density_max 0.99 _refine_diff_density_min -0.80 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? 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 6.1.1.1) ; 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) ; Ni Ni 0.339 1.112 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Cl Cl 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ni1 Ni 0.59137(3) 0.25596(7) 0.24328(3) 0.0259(2) Uani 1.00 d . . . Cl1 Cl 0.87566(8) 0.5506(2) 0.42595(7) 0.0947(8) Uani 1.00 d . . . Cl2 Cl 0.75491(8) 0.4961(2) 0.42092(8) 0.1095(8) Uani 1.00 d . . . Cl3 Cl 0.8180(1) 0.7020(2) 0.47870(7) 0.1199(10) Uani 1.00 d . . . O1 O 0.6111(1) 0.2882(3) 0.3134(1) 0.032(1) Uani 1.00 d . . . O2 O 0.5509(1) 0.2232(3) 0.1727(1) 0.031(1) Uani 1.00 d . . . O3 O 0.7251(1) 0.1693(3) 0.3085(1) 0.033(1) Uani 1.00 d . . . O4 O 0.8121(1) 0.2582(4) 0.2567(1) 0.038(1) Uani 1.00 d . . . O5 O 0.6785(1) 0.3332(3) 0.1900(1) 0.034(1) Uani 1.00 d . . . N1 N 0.5937(2) 0.4248(4) 0.2256(2) 0.027(1) Uani 1.00 d . . . N2 N 0.6074(2) 0.0872(3) 0.2619(2) 0.024(1) Uani 1.00 d . . . C1 C 0.6078(2) 0.3928(5) 0.3354(2) 0.025(2) Uani 1.00 d . . . C2 C 0.6125(2) 0.3895(5) 0.3892(2) 0.026(2) Uani 1.00 d . . . C3 C 0.6116(2) 0.4964(5) 0.4140(2) 0.034(2) Uani 1.00 d . . . C4 C 0.6073(2) 0.6113(5) 0.3893(2) 0.039(2) Uani 1.00 d . . . C5 C 0.6010(2) 0.6158(5) 0.3374(2) 0.035(2) Uani 1.00 d . . . C6 C 0.6009(2) 0.5071(5) 0.3097(2) 0.026(2) Uani 1.00 d . . . C7 C 0.5971(2) 0.5158(5) 0.2566(2) 0.030(2) Uani 1.00 d . . . C8 C 0.5901(2) 0.4545(4) 0.1728(2) 0.026(2) Uani 1.00 d . . . C9 C 0.5443(2) 0.5296(5) 0.1409(2) 0.032(2) Uani 1.00 d . . . C10 C 0.5395(3) 0.5543(5) 0.0899(2) 0.043(2) Uani 1.00 d . . . C11 C 0.5806(2) 0.5023(5) 0.0713(2) 0.041(2) Uani 1.00 d . . . C12 C 0.6279(2) 0.4272(5) 0.1040(2) 0.034(2) Uani 1.00 d . . . C13 C 0.6331(2) 0.4040(4) 0.1551(2) 0.028(2) Uani 1.00 d . . . C14 C 0.7238(2) 0.2800(5) 0.1725(2) 0.036(2) Uani 1.00 d . . . C15 C 0.7653(2) 0.1970(5) 0.2146(2) 0.035(2) Uani 1.00 d . . . C16 C 0.7928(2) 0.3158(5) 0.2943(2) 0.035(2) Uani 1.00 d . . . C17 C 0.7834(2) 0.2289(5) 0.3324(2) 0.036(2) Uani 1.00 d . . . C18 C 0.7037(2) 0.0981(4) 0.3396(2) 0.027(2) Uani 1.00 d . . . C19 C 0.7384(2) 0.0677(5) 0.3913(2) 0.032(2) Uani 1.00 d . . . C20 C 0.7135(3) -0.0081(5) 0.4190(2) 0.039(2) Uani 1.00 d . . . C21 C 0.6547(3) -0.0520(5) 0.3954(2) 0.039(2) Uani 1.00 d . . . C22 C 0.6192(2) -0.0207(5) 0.3436(2) 0.033(2) Uani 1.00 d . . . C23 C 0.6434(2) 0.0543(4) 0.3157(2) 0.026(2) Uani 1.00 d . . . C24 C 0.5895(2) -0.0032(5) 0.2289(2) 0.029(2) Uani 1.00 d . . . C25 C 0.5514(2) 0.0051(5) 0.1738(2) 0.028(2) Uani 1.00 d . . . C26 C 0.5344(2) -0.1043(5) 0.1454(2) 0.037(2) Uani 1.00 d . . . C27 C 0.4991(2) -0.1029(5) 0.0926(2) 0.044(2) Uani 1.00 d . . . C28 C 0.4818(2) 0.0110(5) 0.0683(2) 0.036(2) Uani 1.00 d . . . C29 C 0.4966(2) 0.1207(5) 0.0936(2) 0.025(2) Uani 1.00 d . . . C30 C 0.5341(2) 0.1192(5) 0.1487(2) 0.026(2) Uani 1.00 d . . . C31 C 0.4755(2) 0.2414(5) 0.0654(2) 0.033(1) Uani 1.00 d . . . C32 C 0.4067(2) 0.2530(5) 0.0436(2) 0.025(1) Uani 1.00 d . . . C33 C 0.3739(2) 0.2466(6) -0.0074(2) 0.043(2) Uani 1.00 d . . . C34 C 0.6218(2) 0.2669(5) 0.4154(2) 0.036(2) Uani 1.00 d . . . C35 C 0.8261(3) 0.5549(6) 0.4595(2) 0.054(2) Uani 1.00 d . . . H1 H 0.6219 0.5122 0.4510 0.0380 Uiso 1.00 calc . . . H2 H 0.6088 0.6847 0.4083 0.0461 Uiso 1.00 calc . . . H3 H 0.6088 0.6948 0.3234 0.0380 Uiso 1.00 calc . . . H4 H 0.5971 0.5956 0.2411 0.0380 Uiso 1.00 calc . . . H5 H 0.5156 0.5649 0.1538 0.0380 Uiso 1.00 calc . . . H6 H 0.5079 0.6068 0.0680 0.0516 Uiso 1.00 calc . . . H7 H 0.5770 0.5174 0.0362 0.0493 Uiso 1.00 calc . . . H8 H 0.6566 0.3919 0.0911 0.0408 Uiso 1.00 calc . . . H9 H 0.7036 0.2342 0.1413 0.0427 Uiso 1.00 calc . . . H10 H 0.7476 0.3432 0.1656 0.0427 Uiso 1.00 calc . . . H11 H 0.7849 0.1423 0.1988 0.0425 Uiso 1.00 calc . . . H12 H 0.7405 0.1518 0.2288 0.0425 Uiso 1.00 calc . . . H13 H 0.7549 0.3638 0.2784 0.0380 Uiso 1.00 calc . . . H14 H 0.8239 0.3712 0.3164 0.0380 Uiso 1.00 calc . . . H15 H 0.8184 0.1747 0.3451 0.0380 Uiso 1.00 calc . . . H16 H 0.7767 0.2675 0.3611 0.0380 Uiso 1.00 calc . . . H17 H 0.7817 0.0852 0.4091 0.0380 Uiso 1.00 calc . . . H18 H 0.7393 -0.0258 0.4550 0.0380 Uiso 1.00 calc . . . H19 H 0.6380 -0.1041 0.4144 0.0470 Uiso 1.00 calc . . . H20 H 0.5760 -0.0450 0.3260 0.0380 Uiso 1.00 calc . . . H21 H 0.5957 -0.0923 0.2365 0.0380 Uiso 1.00 calc . . . H22 H 0.5472 -0.1803 0.1630 0.0448 Uiso 1.00 calc . . . H23 H 0.4870 -0.1768 0.0732 0.0526 Uiso 1.00 calc . . . H24 H 0.4602 0.0130 0.0308 0.0380 Uiso 1.00 calc . . . H25 H 0.5009 0.3083 0.0871 0.0380 Uiso 1.00 calc . . . H26 H 0.4960 0.2457 0.0407 0.0380 Uiso 1.00 calc . . . H27 H 0.3940 0.2448 -0.0305 0.0518 Uiso 1.00 calc . . . H28 H 0.3301 0.2589 -0.0212 0.0518 Uiso 1.00 calc . . . H29 H 0.6119 0.1886 0.3963 0.0380 Uiso 1.00 calc . . . H30 H 0.6661 0.2526 0.4310 0.0380 Uiso 1.00 calc . . . H31 H 0.8430 0.5055 0.4901 0.0641 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 Ni1 0.0292(3) 0.0170(3) 0.0333(4) -0.0016(4) 0.0137(3) -0.0029(4) Cl1 0.066(1) 0.148(2) 0.089(1) 0.047(1) 0.051(1) 0.058(1) Cl2 0.044(1) 0.125(2) 0.130(2) -0.010(1) -0.001(1) 0.020(2) Cl3 0.255(3) 0.056(1) 0.072(2) 0.007(2) 0.088(2) 0.010(1) O1 0.048(2) 0.020(2) 0.032(2) 0.001(2) 0.020(2) -0.003(2) O2 0.036(2) 0.020(2) 0.033(2) -0.004(2) 0.010(2) -0.005(2) O3 0.023(2) 0.045(2) 0.030(2) -0.006(2) 0.010(2) 0.001(2) O4 0.025(2) 0.053(2) 0.036(2) -0.007(2) 0.011(2) -0.008(2) O5 0.026(2) 0.045(2) 0.032(2) 0.009(2) 0.014(2) 0.003(2) N1 0.020(2) 0.024(3) 0.039(3) 0.000(2) 0.012(2) -0.001(2) N2 0.021(2) 0.021(2) 0.033(3) -0.004(2) 0.013(2) -0.006(2) C1 0.018(3) 0.022(3) 0.038(4) -0.002(3) 0.015(3) -0.008(3) C2 0.031(3) 0.023(3) 0.031(3) -0.007(3) 0.019(3) -0.004(3) C3 0.041(3) 0.031(3) 0.037(4) -0.009(3) 0.022(3) -0.013(3) C4 0.046(4) 0.027(3) 0.055(4) -0.006(3) 0.034(3) -0.017(3) C5 0.040(3) 0.021(3) 0.057(4) -0.012(3) 0.033(3) -0.010(3) C6 0.026(3) 0.024(3) 0.035(3) -0.004(3) 0.020(3) -0.006(3) C7 0.026(3) 0.018(3) 0.049(4) 0.000(2) 0.019(3) -0.001(3) C8 0.029(3) 0.020(3) 0.029(3) -0.004(3) 0.012(3) 0.001(3) C9 0.032(3) 0.022(3) 0.041(4) 0.006(3) 0.013(3) 0.002(3) C10 0.054(4) 0.028(3) 0.040(4) -0.001(3) 0.009(3) 0.004(3) C11 0.044(3) 0.036(3) 0.039(4) -0.009(3) 0.010(3) 0.006(3) C12 0.037(3) 0.029(3) 0.042(4) -0.002(3) 0.022(3) 0.001(3) C13 0.033(3) 0.023(3) 0.027(3) 0.000(3) 0.010(3) -0.002(3) C14 0.032(3) 0.042(4) 0.033(3) -0.002(3) 0.012(3) -0.005(3) C15 0.039(3) 0.039(3) 0.031(3) 0.004(3) 0.018(3) -0.002(3) C16 0.030(3) 0.030(3) 0.043(4) -0.007(3) 0.013(3) -0.004(3) C17 0.027(3) 0.044(4) 0.037(3) -0.008(3) 0.011(3) -0.003(3) C18 0.034(3) 0.019(3) 0.034(3) -0.002(3) 0.020(3) -0.004(3) C19 0.028(3) 0.045(4) 0.026(3) 0.009(3) 0.013(3) -0.002(3) C20 0.049(4) 0.039(3) 0.035(4) 0.015(3) 0.024(3) 0.012(3) C21 0.058(4) 0.032(3) 0.038(4) 0.000(3) 0.029(3) 0.004(3) C22 0.041(3) 0.025(3) 0.042(4) 0.000(3) 0.024(3) -0.004(3) C23 0.032(3) 0.019(3) 0.030(3) 0.001(3) 0.014(3) -0.002(3) C24 0.034(3) 0.012(3) 0.047(4) -0.007(3) 0.022(3) -0.006(3) C25 0.018(3) 0.025(3) 0.039(4) -0.001(3) 0.009(3) -0.006(3) C26 0.029(3) 0.018(3) 0.055(4) 0.001(3) 0.005(3) -0.009(3) C27 0.032(3) 0.022(3) 0.064(5) -0.004(3) 0.002(3) -0.016(3) C28 0.022(3) 0.038(4) 0.038(4) 0.001(3) -0.001(3) -0.006(3) C29 0.017(3) 0.023(3) 0.034(4) -0.002(2) 0.009(3) -0.003(3) C30 0.021(3) 0.020(3) 0.039(4) 0.003(3) 0.015(3) -0.002(3) C31 0.030(3) 0.030(3) 0.045(3) -0.007(3) 0.019(3) -0.005(3) C32 0.032(3) 0.017(2) 0.023(3) -0.002(3) 0.005(2) 0.001(3) C33 0.048(3) 0.037(3) 0.037(3) -0.005(4) 0.006(3) 0.010(4) C34 0.044(3) 0.015(3) 0.052(3) 0.003(3) 0.024(3) -0.003(3) C35 0.064(4) 0.061(4) 0.038(4) 0.003(4) 0.022(3) 0.013(4) #------------------------------------------------------------------------------ _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _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 NI1 O1 1.839(3) . . yes NI1 O2 1.846(3) . . yes NI1 N1 1.913(4) . . yes NI1 N2 1.913(4) . . yes CL1 C35 1.731(6) . . yes CL2 C35 1.727(6) . . yes CL3 C35 1.724(6) . . yes O1 C1 1.309(5) . . yes O2 C30 1.298(5) . . yes O3 C17 1.429(5) . . yes O3 C18 1.380(5) . . yes O4 C15 1.424(5) . . yes O4 C16 1.421(6) . . yes O5 C13 1.371(5) . . yes O5 C14 1.440(5) . . yes N1 C7 1.292(6) . . yes N1 C8 1.459(6) . . yes N2 C23 1.446(6) . . yes N2 C24 1.298(6) . . yes C1 C2 1.443(6) . . yes C1 C6 1.412(7) . . yes C2 C3 1.356(7) . . yes C2 C34 1.498(7) . . yes C3 C4 1.412(7) . . yes C4 C5 1.376(7) . . yes C5 C6 1.411(7) . . yes C6 C7 1.430(6) . . yes C8 C9 1.373(6) . . yes C8 C13 1.385(6) . . yes C9 C10 1.390(7) . . yes C10 C11 1.369(7) . . yes C11 C12 1.399(7) . . yes C12 C13 1.386(6) . . yes C14 C15 1.504(6) . . yes C16 C17 1.490(7) . . yes C18 C19 1.386(6) . . yes C18 C23 1.398(6) . . yes C19 C20 1.391(7) . . yes C20 C21 1.369(7) . . yes C21 C22 1.394(7) . . yes C22 C23 1.380(6) . . yes C24 C25 1.442(6) . . yes C25 C26 1.401(7) . . yes C25 C30 1.409(7) . . yes C26 C27 1.375(7) . . yes C27 C28 1.398(7) . . yes C28 C29 1.365(7) . . yes C29 C30 1.436(6) . . yes C29 C31 1.515(7) . . yes C31 C32 1.497(6) . . yes C32 C33 1.322(6) . . yes C32 C34 1.516(6) . 2_655 yes #------------------------------------------------------------------------------ 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 O1 NI1 O2 165.0(2) . 1_555 1_555 yes O1 NI1 N1 93.5(2) . 1_555 1_555 yes O1 NI1 N2 87.6(2) . 1_555 1_555 yes O2 NI1 N1 88.4(2) . 1_555 1_555 yes O2 NI1 N2 93.7(2) . 1_555 1_555 yes N1 NI1 N2 167.4(2) . 1_555 1_555 yes NI1 O1 C1 128.0(3) . 1_555 1_555 yes NI1 O2 C30 129.9(3) . 1_555 1_555 yes C17 O3 C18 118.5(4) . 1_555 1_555 yes C15 O4 C16 116.2(3) . 1_555 1_555 yes C13 O5 C14 117.9(4) . 1_555 1_555 yes NI1 N1 C7 125.1(4) . 1_555 1_555 yes NI1 N1 C8 118.1(3) . 1_555 1_555 yes C7 N1 C8 116.8(4) . 1_555 1_555 yes NI1 N2 C23 119.5(3) . 1_555 1_555 yes NI1 N2 C24 124.6(4) . 1_555 1_555 yes C23 N2 C24 115.9(4) . 1_555 1_555 yes O1 C1 C2 117.1(5) . 1_555 1_555 yes O1 C1 C6 123.9(5) . 1_555 1_555 yes C2 C1 C6 119.0(5) . 1_555 1_555 yes C1 C2 C3 118.9(5) . 1_555 1_555 yes C1 C2 C34 117.2(5) . 1_555 1_555 yes C3 C2 C34 123.8(5) . 1_555 1_555 yes C2 C3 C4 122.5(5) . 1_555 1_555 yes C3 C4 C5 119.3(5) . 1_555 1_555 yes C4 C5 C6 120.5(5) . 1_555 1_555 yes C1 C6 C5 119.8(5) . 1_555 1_555 yes C1 C6 C7 121.3(5) . 1_555 1_555 yes C5 C6 C7 118.8(5) . 1_555 1_555 yes N1 C7 C6 125.9(5) . 1_555 1_555 yes N1 C8 C9 120.5(5) . 1_555 1_555 yes N1 C8 C13 118.8(4) . 1_555 1_555 yes C9 C8 C13 120.7(5) . 1_555 1_555 yes C8 C9 C10 120.5(5) . 1_555 1_555 yes C9 C10 C11 119.5(5) . 1_555 1_555 yes C10 C11 C12 120.1(5) . 1_555 1_555 yes C11 C12 C13 120.3(5) . 1_555 1_555 yes O5 C13 C8 116.9(5) . 1_555 1_555 yes O5 C13 C12 124.2(5) . 1_555 1_555 yes C8 C13 C12 118.9(5) . 1_555 1_555 yes O5 C14 C15 109.3(4) . 1_555 1_555 yes O4 C15 C14 114.7(4) . 1_555 1_555 yes O4 C16 C17 113.6(4) . 1_555 1_555 yes O3 C17 C16 109.6(4) . 1_555 1_555 yes O3 C18 C19 124.1(5) . 1_555 1_555 yes O3 C18 C23 116.0(4) . 1_555 1_555 yes C19 C18 C23 119.9(5) . 1_555 1_555 yes C18 C19 C20 119.9(5) . 1_555 1_555 yes C19 C20 C21 120.2(5) . 1_555 1_555 yes C20 C21 C22 120.3(5) . 1_555 1_555 yes C21 C22 C23 120.1(5) . 1_555 1_555 yes N2 C23 C18 119.5(5) . 1_555 1_555 yes N2 C23 C22 120.8(4) . 1_555 1_555 yes C18 C23 C22 119.6(5) . 1_555 1_555 yes N2 C24 C25 126.5(5) . 1_555 1_555 yes C24 C25 C26 117.7(5) . 1_555 1_555 yes C24 C25 C30 121.3(5) . 1_555 1_555 yes C26 C25 C30 120.9(5) . 1_555 1_555 yes C25 C26 C27 120.7(5) . 1_555 1_555 yes C26 C27 C28 117.7(5) . 1_555 1_555 yes C27 C28 C29 124.5(5) . 1_555 1_555 yes C28 C29 C30 117.7(5) . 1_555 1_555 yes C28 C29 C31 122.1(4) . 1_555 1_555 yes C30 C29 C31 120.1(4) . 1_555 1_555 yes O2 C30 C25 123.3(4) . 1_555 1_555 yes O2 C30 C29 118.3(5) . 1_555 1_555 yes C25 C30 C29 118.4(5) . 1_555 1_555 yes C29 C31 C32 111.9(4) . 1_555 1_555 yes C31 C32 C33 122.0(5) . 1_555 1_555 yes C31 C32 C34 114.7(4) . 1_555 2_655 yes C33 C32 C34 123.3(4) . 1_555 2_655 yes C2 C34 C32 115.0(4) . 1_555 2_655 yes CL1 C35 CL2 110.3(3) . 1_555 1_555 yes CL1 C35 CL3 111.2(4) . 1_555 1_555 yes CL2 C35 CL3 110.0(4) . 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 NI1 O1 C1 C2 166.3(3) 1_555 1_555 1_555 1_555 yes NI1 O1 C1 C6 -14.6(7) 1_555 1_555 1_555 1_555 yes NI1 O2 C30 C25 -7.8(7) 1_555 1_555 1_555 1_555 yes NI1 O2 C30 C29 172.8(3) 1_555 1_555 1_555 1_555 yes NI1 N1 C7 C6 1.4(7) 1_555 1_555 1_555 1_555 yes NI1 N1 C8 C9 122.5(4) 1_555 1_555 1_555 1_555 yes NI1 N1 C8 C13 -56.3(5) 1_555 1_555 1_555 1_555 yes NI1 N2 C23 C18 -59.4(5) 1_555 1_555 1_555 1_555 yes NI1 N2 C23 C22 121.3(4) 1_555 1_555 1_555 1_555 yes NI1 N2 C24 C25 -4.4(8) 1_555 1_555 1_555 1_555 yes O1 NI1 O2 C30 -87.0(7) 1_555 1_555 1_555 1_555 yes O1 NI1 N1 C7 -10.8(4) 1_555 1_555 1_555 1_555 yes O1 NI1 N1 C8 170.7(3) 1_555 1_555 1_555 1_555 yes O1 NI1 N2 C23 -18.5(3) 1_555 1_555 1_555 1_555 yes O1 NI1 N2 C24 163.5(4) 1_555 1_555 1_555 1_555 yes O1 C1 C2 C3 177.5(5) 1_555 1_555 1_555 1_555 yes O1 C1 C2 C34 1.0(7) 1_555 1_555 1_555 1_555 yes O1 C1 C6 C5 -176.7(5) 1_555 1_555 1_555 1_555 yes O1 C1 C6 C7 -0.1(8) 1_555 1_555 1_555 1_555 yes O2 NI1 O1 C1 -79.7(7) 1_555 1_555 1_555 1_555 yes O2 NI1 N1 C7 154.4(4) 1_555 1_555 1_555 1_555 yes O2 NI1 N1 C8 -24.2(3) 1_555 1_555 1_555 1_555 yes O2 NI1 N2 C23 176.4(3) 1_555 1_555 1_555 1_555 yes O2 NI1 N2 C24 -1.6(4) 1_555 1_555 1_555 1_555 yes O2 C30 C25 C24 0.1(8) 1_555 1_555 1_555 1_555 yes O2 C30 C25 C26 -177.1(5) 1_555 1_555 1_555 1_555 yes O2 C30 C29 C28 176.9(5) 1_555 1_555 1_555 1_555 yes O2 C30 C29 C31 -2.3(7) 1_555 1_555 1_555 1_555 yes O3 C17 C16 O4 -79.1(5) 1_555 1_555 1_555 1_555 yes O3 C18 C19 C20 -177.9(5) 1_555 1_555 1_555 1_555 yes O3 C18 C23 N2 -1.4(7) 1_555 1_555 1_555 1_555 yes O3 C18 C23 C22 178.0(4) 1_555 1_555 1_555 1_555 yes O4 C15 C14 O5 -79.2(5) 1_555 1_555 1_555 1_555 yes O5 C13 C8 N1 -3.2(6) 1_555 1_555 1_555 1_555 yes O5 C13 C8 C9 178.0(4) 1_555 1_555 1_555 1_555 yes O5 C13 C12 C11 -178.9(4) 1_555 1_555 1_555 1_555 yes N1 NI1 O1 C1 17.4(4) 1_555 1_555 1_555 1_555 yes N1 NI1 O2 C30 175.3(4) 1_555 1_555 1_555 1_555 yes N1 NI1 N2 C23 76.8(10) 1_555 1_555 1_555 1_555 yes N1 NI1 N2 C24 -101.2(9) 1_555 1_555 1_555 1_555 yes N1 C7 C6 C1 6.7(8) 1_555 1_555 1_555 1_555 yes N1 C7 C6 C5 -176.7(5) 1_555 1_555 1_555 1_555 yes N1 C8 C9 C10 -177.6(5) 1_555 1_555 1_555 1_555 yes N1 C8 C13 C12 176.8(4) 1_555 1_555 1_555 1_555 yes N2 NI1 O1 C1 -175.2(4) 1_555 1_555 1_555 1_555 yes N2 NI1 O2 C30 7.7(4) 1_555 1_555 1_555 1_555 yes N2 NI1 N1 C7 -105.4(9) 1_555 1_555 1_555 1_555 yes N2 NI1 N1 C8 76.0(10) 1_555 1_555 1_555 1_555 yes N2 C23 C18 C19 179.6(4) 1_555 1_555 1_555 1_555 yes N2 C23 C22 C21 179.7(5) 1_555 1_555 1_555 1_555 yes N2 C24 C25 C26 -176.6(5) 1_555 1_555 1_555 1_555 yes N2 C24 C25 C30 6.2(8) 1_555 1_555 1_555 1_555 yes C1 C2 C3 C4 -1.1(8) 1_555 1_555 1_555 1_555 yes C1 C2 C34 C32 -148.3(4) 1_555 1_555 1_555 2_655 yes C1 C6 C5 C4 -0.5(8) 1_555 1_555 1_555 1_555 yes C2 C1 C6 C5 2.4(7) 1_555 1_555 1_555 1_555 yes C2 C1 C6 C7 178.9(4) 1_555 1_555 1_555 1_555 yes C2 C3 C4 C5 3.1(8) 1_555 1_555 1_555 1_555 yes C2 C34 C32 C31 73.6(6) 1_555 1_555 2_655 2_655 yes C2 C34 C32 C33 -109.0(6) 1_555 1_555 2_655 2_655 yes C3 C2 C1 C6 -1.6(7) 1_555 1_555 1_555 1_555 yes C3 C2 C34 C32 35.3(7) 1_555 1_555 1_555 2_655 yes C3 C4 C5 C6 -2.2(8) 1_555 1_555 1_555 1_555 yes C4 C3 C2 C34 175.2(5) 1_555 1_555 1_555 1_555 yes C4 C5 C6 C7 -177.1(5) 1_555 1_555 1_555 1_555 yes C6 C1 C2 C34 -178.2(4) 1_555 1_555 1_555 1_555 yes C6 C7 N1 C8 179.9(4) 1_555 1_555 1_555 1_555 yes C7 N1 C8 C9 -56.1(6) 1_555 1_555 1_555 1_555 yes C7 N1 C8 C13 125.0(5) 1_555 1_555 1_555 1_555 yes C8 C9 C10 C11 0.6(8) 1_555 1_555 1_555 1_555 yes C8 C13 O5 C14 -179.8(4) 1_555 1_555 1_555 1_555 yes C8 C13 C12 C11 1.1(7) 1_555 1_555 1_555 1_555 yes C9 C8 C13 C12 -2.0(7) 1_555 1_555 1_555 1_555 yes C9 C10 C11 C12 -1.5(8) 1_555 1_555 1_555 1_555 yes C10 C9 C8 C13 1.2(8) 1_555 1_555 1_555 1_555 yes C10 C11 C12 C13 0.6(8) 1_555 1_555 1_555 1_555 yes C12 C13 O5 C14 0.3(7) 1_555 1_555 1_555 1_555 yes C13 O5 C14 C15 -174.7(4) 1_555 1_555 1_555 1_555 yes C14 C15 O4 C16 77.1(5) 1_555 1_555 1_555 1_555 yes C15 O4 C16 C17 77.5(5) 1_555 1_555 1_555 1_555 yes C16 C17 O3 C18 -171.0(4) 1_555 1_555 1_555 1_555 yes C17 O3 C18 C19 -8.6(7) 1_555 1_555 1_555 1_555 yes C17 O3 C18 C23 172.4(4) 1_555 1_555 1_555 1_555 yes C18 C19 C20 C21 -0.4(8) 1_555 1_555 1_555 1_555 yes C18 C23 N2 C24 118.8(5) 1_555 1_555 1_555 1_555 yes C18 C23 C22 C21 0.3(8) 1_555 1_555 1_555 1_555 yes C19 C18 C23 C22 -1.1(7) 1_555 1_555 1_555 1_555 yes C19 C20 C21 C22 -0.3(8) 1_555 1_555 1_555 1_555 yes C20 C19 C18 C23 1.1(8) 1_555 1_555 1_555 1_555 yes C20 C21 C22 C23 0.4(8) 1_555 1_555 1_555 1_555 yes C22 C23 N2 C24 -60.5(6) 1_555 1_555 1_555 1_555 yes C23 N2 C24 C25 177.5(5) 1_555 1_555 1_555 1_555 yes C24 C25 C26 C27 -178.7(5) 1_555 1_555 1_555 1_555 yes C24 C25 C30 C29 179.5(4) 1_555 1_555 1_555 1_555 yes C25 C26 C27 C28 0.8(9) 1_555 1_555 1_555 1_555 yes C25 C30 C29 C28 -2.4(7) 1_555 1_555 1_555 1_555 yes C25 C30 C29 C31 178.3(4) 1_555 1_555 1_555 1_555 yes C26 C25 C30 C29 2.3(7) 1_555 1_555 1_555 1_555 yes C26 C27 C28 C29 -1.1(9) 1_555 1_555 1_555 1_555 yes C27 C26 C25 C30 -1.4(8) 1_555 1_555 1_555 1_555 yes C27 C28 C29 C30 1.9(8) 1_555 1_555 1_555 1_555 yes C27 C28 C29 C31 -178.9(5) 1_555 1_555 1_555 1_555 yes C28 C29 C31 C32 63.0(6) 1_555 1_555 1_555 1_555 yes C29 C31 C32 C33 -108.3(6) 1_555 1_555 1_555 1_555 yes C29 C31 C32 C34 69.2(6) 1_555 1_555 1_555 2_655 yes C30 C29 C31 C32 -117.9(5) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ data_to42 _database_code_CSD 202477 _audit_creation_date 'Thu Nov 21 18:19:38 2002' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C88 H100 Cu2 N4 O11 ' _chemical_formula_moiety ? _chemical_formula_weight 1516.87 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 15.1713(4) _cell_length_b 21.3550(5) _cell_length_c 12.5324(3) _cell_angle_alpha 98.364(1) _cell_angle_beta 92.0854(6) _cell_angle_gamma 94.2007(9) _cell_volume 4001.8(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 26903 _cell_measurement_theta_min 1.7 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 193.2 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour brown _exptl_crystal_size_max 0.600 _exptl_crystal_size_mid 0.170 _exptl_crystal_size_min 0.050 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.259 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.593 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_absorpt_correction_T_min 0.845 _exptl_absorpt_correction_T_max 0.985 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 35508 _diffrn_reflns_av_R_equivalents 0.053 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.9642 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.9642 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 1.5 sigma(F^2^). 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 17688 _reflns_number_gt 10615 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0629 _refine_ls_wR_factor_ref 0.1171 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 11581 _refine_ls_number_parameters 946 _refine_ls_goodness_of_fit_ref 1.645 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.03100(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 4.0563 _refine_diff_density_max 1.05 _refine_diff_density_min -0.76 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? 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 6.1.1.1) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N N 0.006 0.003 ;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) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu(1) Cu 0.17845(3) 0.21692(2) 0.11914(4) 0.0212(1) Uani 1.00 d . . . Cu(2) Cu 0.12241(3) 0.28823(2) 0.40847(4) 0.0231(1) Uani 1.00 d . . . O(1) O 0.0609(2) 0.2326(1) 0.1470(2) 0.0295(8) Uani 1.00 d . . . O(2) O 0.3005(2) 0.2149(1) 0.1458(2) 0.0265(8) Uani 1.00 d . . . O(3) O 0.0010(2) 0.2613(1) 0.4004(2) 0.0288(8) Uani 1.00 d . . . O(4) O 0.2390(2) 0.3018(1) 0.3652(2) 0.0328(9) Uani 1.00 d . . . O(5) O 0.2602(2) 0.2073(1) -0.0961(2) 0.0333(9) Uani 1.00 d . . . O(6) O 0.1447(2) 0.1216(1) -0.2637(2) 0.0394(9) Uani 1.00 d . . . O(7) O 0.0623(2) 0.1217(1) -0.0482(2) 0.0327(8) Uani 1.00 d . . . O(8) O 0.0376(2) 0.3686(2) 0.5885(2) 0.0360(9) Uani 1.00 d . . . O(9) O 0.1536(2) 0.3758(2) 0.7949(3) 0.046(1) Uani 1.00 d . . . O(10) O 0.2428(2) 0.3008(2) 0.6190(2) 0.0405(9) Uani 1.00 d . . . O(11) O -0.345(1) 0.2537(8) -0.222(2) 0.36(1) Uani 1.00 d . . . N(1) N 0.1534(2) 0.1260(1) 0.1367(2) 0.0211(9) Uani 1.00 d . . . N(2) N 0.1979(2) 0.2946(2) 0.0486(3) 0.0216(9) Uani 1.00 d . . . N(3) N 0.1556(2) 0.2135(2) 0.4749(3) 0.0250(9) Uani 1.00 d . . . N(4) N 0.0933(2) 0.3754(2) 0.3923(3) 0.0232(9) Uani 1.00 d . . . C(1) C 0.1383(2) 0.3338(2) 0.0379(3) 0.022(1) Uani 1.00 d . . . C(2) C 0.0480(2) 0.3274(2) 0.0681(3) 0.023(1) Uani 1.00 d . . . C(3) C -0.0093(3) 0.3724(2) 0.0388(3) 0.029(1) Uani 1.00 d . . . C(4) C 0.0132(2) 0.2758(2) 0.1173(3) 0.022(1) Uani 1.00 d . . . C(5) C -0.0986(3) 0.3680(2) 0.0560(3) 0.026(1) Uani 1.00 d . . . C(6) C -0.0794(2) 0.2704(2) 0.1337(3) 0.023(1) Uani 1.00 d . . . C(7) C -0.1319(2) 0.3158(2) 0.1035(3) 0.025(1) Uani 1.00 d . . . C(8) C -0.1569(3) 0.4188(2) 0.0228(4) 0.032(1) Uani 1.00 d . . . C(9) C -0.1228(3) 0.4837(2) 0.0839(4) 0.048(2) Uani 1.00 d . . . C(10) C -0.1513(3) 0.4219(3) -0.0973(4) 0.053(2) Uani 1.00 d . . . C(11) C -0.2538(3) 0.4059(3) 0.0499(5) 0.055(2) Uani 1.00 d . . . C(12) C -0.1173(2) 0.2109(2) 0.1729(3) 0.027(1) Uani 1.00 d . . . C(13) C -0.1969(3) 0.2171(2) 0.2399(4) 0.028(1) Uani 1.00 d . . . C(14) C -0.2765(3) 0.1937(2) 0.2013(4) 0.041(1) Uani 1.00 d . . . C(15) C -0.1815(3) 0.2465(2) 0.3564(4) 0.029(1) Uani 1.00 d . . . C(16) C -0.1329(3) 0.2030(2) 0.4189(3) 0.028(1) Uani 1.00 d . . . C(17) C -0.0395(3) 0.2126(2) 0.4348(3) 0.025(1) Uani 1.00 d . . . C(18) C -0.1769(3) 0.1518(2) 0.4544(4) 0.032(1) Uani 1.00 d . . . C(19) C -0.1363(3) 0.1079(2) 0.5091(3) 0.026(1) Uani 1.00 d . . . C(20) C -0.1897(3) 0.0503(2) 0.5410(3) 0.033(1) Uani 1.00 d . . . C(21) C -0.2123(3) 0.0024(2) 0.4390(4) 0.049(2) Uani 1.00 d . . . C(22) C -0.2762(4) 0.0688(3) 0.5884(5) 0.063(2) Uani 1.00 d . . . C(23) C -0.1390(4) 0.0177(3) 0.6196(5) 0.072(2) Uani 1.00 d . . . C(24) C -0.0453(3) 0.1169(2) 0.5222(3) 0.025(1) Uani 1.00 d . . . C(25) C 0.0044(3) 0.1674(2) 0.4859(3) 0.025(1) Uani 1.00 d . . . C(26) C 0.0990(3) 0.1708(2) 0.5020(3) 0.024(1) Uani 1.00 d . . . C(27) C 0.2470(3) 0.2063(2) 0.5011(3) 0.027(1) Uani 1.00 d . . . C(28) C 0.2909(3) 0.1562(2) 0.4531(4) 0.035(1) Uani 1.00 d . . . C(29) C 0.3791(3) 0.1509(2) 0.4802(4) 0.045(2) Uani 1.00 d . . . C(30) C 0.4234(3) 0.1968(3) 0.5568(4) 0.044(2) Uani 1.00 d . . . C(31) C 0.3807(3) 0.2479(2) 0.6054(4) 0.038(1) Uani 1.00 d . . . C(32) C 0.2924(3) 0.2532(2) 0.5773(3) 0.030(1) Uani 1.00 d . . . C(33) C 0.2841(3) 0.3532(2) 0.6910(4) 0.042(1) Uani 1.00 d . . . C(34) C 0.2146(3) 0.3976(2) 0.7226(4) 0.043(1) Uani 1.00 d . . . C(35) C 0.0840(3) 0.3306(2) 0.7494(4) 0.041(1) Uani 1.00 d . . . C(36) C 0.0103(3) 0.3591(2) 0.6934(4) 0.041(1) Uani 1.00 d . . . C(37) C -0.0221(3) 0.3897(2) 0.5207(3) 0.031(1) Uani 1.00 d . . . C(38) C -0.1063(3) 0.4060(2) 0.5476(4) 0.040(1) Uani 1.00 d . . . C(39) C -0.1608(3) 0.4272(2) 0.4721(4) 0.039(1) Uani 1.00 d . . . C(40) C -0.1327(3) 0.4329(2) 0.3709(4) 0.041(1) Uani 1.00 d . . . C(41) C -0.0484(3) 0.4163(2) 0.3431(3) 0.031(1) Uani 1.00 d . . . C(42) C 0.0070(3) 0.3947(2) 0.4175(3) 0.025(1) Uani 1.00 d . . . C(43) C 0.1481(3) 0.4171(2) 0.3582(3) 0.026(1) Uani 1.00 d . . . C(44) C 0.2391(2) 0.4110(2) 0.3363(3) 0.024(1) Uani 1.00 d . . . C(45) C 0.2903(3) 0.4661(2) 0.3148(3) 0.029(1) Uani 1.00 d . . . C(46) C 0.3796(3) 0.4676(2) 0.3053(4) 0.030(1) Uani 1.00 d . . . C(47) C 0.4347(3) 0.5290(2) 0.2912(5) 0.048(2) Uani 1.00 d . . . C(48) C 0.3825(6) 0.5721(7) 0.245(2) 0.43(1) Uani 1.00 d . . . C(49) C 0.4658(9) 0.5610(5) 0.3925(8) 0.252(6) Uani 1.00 d . . . C(50) C 0.5103(6) 0.5180(3) 0.2261(8) 0.147(4) Uani 1.00 d . . . C(51) C 0.4195(3) 0.4108(2) 0.3131(3) 0.030(1) Uani 1.00 d . . . C(52) C 0.3743(2) 0.3559(2) 0.3324(3) 0.025(1) Uani 1.00 d . . . C(53) C 0.2808(3) 0.3544(2) 0.3449(3) 0.024(1) Uani 1.00 d . . . C(54) C 0.4205(3) 0.2970(2) 0.3502(4) 0.031(1) Uani 1.00 d . . . C(55) C 0.5002(3) 0.2844(2) 0.2834(4) 0.030(1) Uani 1.00 d . . . C(56) C 0.5806(3) 0.3091(2) 0.3190(4) 0.046(2) Uani 1.00 d . . . C(57) C 0.4831(2) 0.2451(2) 0.1748(4) 0.031(1) Uani 1.00 d . . . C(58) C 0.4399(2) 0.1785(2) 0.1769(3) 0.027(1) Uani 1.00 d . . . C(59) C 0.4891(3) 0.1281(2) 0.1921(4) 0.035(1) Uani 1.00 d . . . C(60) C 0.4526(3) 0.0654(2) 0.1924(4) 0.032(1) Uani 1.00 d . . . C(61) C 0.5138(3) 0.0128(2) 0.2118(5) 0.047(2) Uani 1.00 d . . . C(62) C 0.5448(4) 0.0238(3) 0.3312(6) 0.088(3) Uani 1.00 d . . . C(63) C 0.5935(4) 0.0152(3) 0.1405(6) 0.083(2) Uani 1.00 d . . . C(64) C 0.4661(3) -0.0533(3) 0.1871(6) 0.067(2) Uani 1.00 d . . . C(65) C 0.3626(3) 0.0549(2) 0.1784(3) 0.028(1) Uani 1.00 d . . . C(66) C 0.3079(2) 0.1045(2) 0.1635(3) 0.024(1) Uani 1.00 d . . . C(67) C 0.3463(2) 0.1669(2) 0.1607(3) 0.022(1) Uani 1.00 d . . . C(68) C 0.2146(3) 0.0882(2) 0.1508(3) 0.025(1) Uani 1.00 d . . . C(69) C 0.0634(2) 0.0983(2) 0.1271(3) 0.022(1) Uani 1.00 d . . . C(70) C 0.0231(3) 0.0749(2) 0.2115(4) 0.031(1) Uani 1.00 d . . . C(71) C -0.0635(3) 0.0473(2) 0.1973(4) 0.038(1) Uani 1.00 d . . . C(72) C -0.1087(3) 0.0436(2) 0.0997(4) 0.038(1) Uani 1.00 d . . . C(73) C -0.0693(3) 0.0680(2) 0.0138(4) 0.032(1) Uani 1.00 d . . . C(74) C 0.0164(3) 0.0959(2) 0.0284(3) 0.026(1) Uani 1.00 d . . . C(75) C 0.0181(3) 0.1271(2) -0.1483(4) 0.036(1) Uani 1.00 d . . . C(76) C 0.0818(3) 0.1607(2) -0.2127(3) 0.035(1) Uani 1.00 d . . . C(77) C 0.2150(3) 0.1064(2) -0.1959(4) 0.035(1) Uani 1.00 d . . . C(78) C 0.2889(3) 0.1574(2) -0.1725(4) 0.037(1) Uani 1.00 d . . . C(79) C 0.3165(3) 0.2601(2) -0.0652(3) 0.027(1) Uani 1.00 d . . . C(80) C 0.4018(3) 0.2689(2) -0.1008(3) 0.033(1) Uani 1.00 d . . . C(81) C 0.4515(3) 0.3261(2) -0.0668(4) 0.037(1) Uani 1.00 d . . . C(82) C 0.4179(3) 0.3735(2) 0.0021(4) 0.040(1) Uani 1.00 d . . . C(83) C 0.3335(3) 0.3639(2) 0.0409(3) 0.032(1) Uani 1.00 d . . . C(84) C 0.2830(2) 0.3080(2) 0.0079(3) 0.025(1) Uani 1.00 d . . . C(85) C -0.260(1) 0.2553(6) -0.283(1) 0.177(6) Uani 1.00 d . . . C(86) C -0.1960(10) 0.2307(6) -0.221(1) 0.184(6) Uani 1.00 d . . . C(87) C -0.233(2) 0.1883(6) -0.147(1) 0.236(9) Uani 1.00 d . . . C(88) C -0.326(2) 0.2198(7) -0.150(2) 0.26(1) Uani 1.00 d . . . H(1) H 0.1565 0.3705 0.0050 0.0380 Uiso 1.00 calc . . . H(2) H 0.0170 0.4114 0.0191 0.0380 Uiso 1.00 calc . . . H(3) H -0.0634 0.4944 0.0671 0.0517 Uiso 1.00 calc . . . H(4) H -0.1587 0.5161 0.0643 0.0517 Uiso 1.00 calc . . . H(5) H -0.1252 0.4842 0.1601 0.0517 Uiso 1.00 calc . . . H(6) H -0.1811 0.3835 -0.1379 0.0564 Uiso 1.00 calc . . . H(7) H -0.1825 0.4568 -0.1160 0.0564 Uiso 1.00 calc . . . H(8) H -0.2618 0.4224 0.1254 0.0612 Uiso 1.00 calc . . . H(9) H -0.2924 0.4261 0.0071 0.0612 Uiso 1.00 calc . . . H(10) H -0.1942 0.3121 0.1166 0.0294 Uiso 1.00 calc . . . H(11) H -0.0720 0.1965 0.2161 0.0304 Uiso 1.00 calc . . . H(12) H -0.1324 0.1791 0.1118 0.0304 Uiso 1.00 calc . . . H(13) H -0.3266 0.1955 0.2450 0.0497 Uiso 1.00 calc . . . H(14) H -0.2858 0.1753 0.1262 0.0497 Uiso 1.00 calc . . . H(15) H -0.1464 0.2859 0.3597 0.0331 Uiso 1.00 calc . . . H(16) H -0.2365 0.2546 0.3878 0.0331 Uiso 1.00 calc . . . H(17) H -0.2404 0.1522 0.4485 0.0380 Uiso 1.00 calc . . . H(18) H -0.2349 0.0237 0.3828 0.0504 Uiso 1.00 calc . . . H(19) H -0.1608 -0.0172 0.4154 0.0504 Uiso 1.00 calc . . . H(20) H -0.2561 -0.0291 0.4529 0.0504 Uiso 1.00 calc . . . H(21) H -0.2657 0.0986 0.6530 0.0684 Uiso 1.00 calc . . . H(22) H -0.3108 0.0879 0.5380 0.0684 Uiso 1.00 calc . . . H(23) H -0.3104 0.0323 0.6050 0.0684 Uiso 1.00 calc . . . H(24) H -0.1742 -0.0189 0.6346 0.0724 Uiso 1.00 calc . . . H(25) H -0.0864 0.0029 0.5865 0.0724 Uiso 1.00 calc . . . H(26) H -0.1234 0.0451 0.6833 0.0724 Uiso 1.00 calc . . . H(27) H -0.0179 0.0879 0.5625 0.0380 Uiso 1.00 calc . . . H(28) H 0.1252 0.1388 0.5365 0.0380 Uiso 1.00 calc . . . H(29) H 0.2594 0.1243 0.3983 0.0401 Uiso 1.00 calc . . . H(30) H 0.4107 0.1153 0.4456 0.0542 Uiso 1.00 calc . . . H(31) H 0.4875 0.1958 0.5628 0.0380 Uiso 1.00 calc . . . H(32) H 0.4156 0.2791 0.6562 0.0380 Uiso 1.00 calc . . . H(33) H 0.3087 0.3388 0.7538 0.0500 Uiso 1.00 calc . . . H(34) H 0.3309 0.3738 0.6568 0.0500 Uiso 1.00 calc . . . H(35) H 0.1821 0.4042 0.6586 0.0464 Uiso 1.00 calc . . . H(36) H 0.2425 0.4379 0.7557 0.0464 Uiso 1.00 calc . . . H(37) H 0.1083 0.3005 0.6972 0.0448 Uiso 1.00 calc . . . H(38) H 0.0602 0.3100 0.8047 0.0448 Uiso 1.00 calc . . . H(39) H -0.0014 0.3992 0.7340 0.0495 Uiso 1.00 calc . . . H(40) H -0.0426 0.3318 0.6871 0.0495 Uiso 1.00 calc . . . H(41) H -0.1279 0.4019 0.6183 0.0413 Uiso 1.00 calc . . . H(42) H -0.2193 0.4380 0.4908 0.0445 Uiso 1.00 calc . . . H(43) H -0.1711 0.4491 0.3213 0.0459 Uiso 1.00 calc . . . H(44) H -0.0295 0.4200 0.2714 0.0350 Uiso 1.00 calc . . . H(45) H 0.1289 0.4590 0.3550 0.0380 Uiso 1.00 calc . . . H(46) H 0.2583 0.5040 0.3182 0.0380 Uiso 1.00 calc . . . H(47) H 0.3714 0.6042 0.2754 0.5023 Uiso 1.00 calc . . . H(48) H 0.4232 0.5805 0.1749 0.5023 Uiso 1.00 calc . . . H(49) H 0.3352 0.5440 0.1971 0.5023 Uiso 1.00 calc . . . H(50) H 0.5075 0.5330 0.4270 0.2419 Uiso 1.00 calc . . . H(51) H 0.5016 0.5989 0.3899 0.2419 Uiso 1.00 calc . . . H(52) H 0.4218 0.5680 0.4426 0.2419 Uiso 1.00 calc . . . H(53) H 0.5497 0.4917 0.2572 0.1532 Uiso 1.00 calc . . . H(54) H 0.4917 0.4965 0.1547 0.1532 Uiso 1.00 calc . . . H(55) H 0.5432 0.5568 0.2179 0.1532 Uiso 1.00 calc . . . H(56) H 0.4823 0.4107 0.3033 0.0301 Uiso 1.00 calc . . . H(57) H 0.4395 0.3020 0.4248 0.0348 Uiso 1.00 calc . . . H(58) H 0.3785 0.2614 0.3346 0.0348 Uiso 1.00 calc . . . H(59) H 0.5965 0.3340 0.3883 0.0380 Uiso 1.00 calc . . . H(60) H 0.6283 0.2958 0.2770 0.0380 Uiso 1.00 calc . . . H(61) H 0.4457 0.2665 0.1317 0.0344 Uiso 1.00 calc . . . H(62) H 0.5388 0.2416 0.1403 0.0344 Uiso 1.00 calc . . . H(63) H 0.5523 0.1391 0.1978 0.0380 Uiso 1.00 calc . . . H(64) H 0.6309 -0.0174 0.1552 0.0940 Uiso 1.00 calc . . . H(65) H 0.5713 0.0040 0.0661 0.0940 Uiso 1.00 calc . . . H(66) H 0.6239 0.0543 0.1511 0.0940 Uiso 1.00 calc . . . H(67) H 0.4485 -0.0616 0.1111 0.0714 Uiso 1.00 calc . . . H(68) H 0.5039 -0.0845 0.2024 0.0714 Uiso 1.00 calc . . . H(69) H 0.4144 -0.0559 0.2270 0.0714 Uiso 1.00 calc . . . H(70) H 0.5825 -0.0075 0.3477 0.0951 Uiso 1.00 calc . . . H(71) H 0.5757 0.0649 0.3517 0.0951 Uiso 1.00 calc . . . H(72) H 0.4944 0.0220 0.3768 0.0951 Uiso 1.00 calc . . . H(73) H 0.3350 0.0131 0.1804 0.0307 Uiso 1.00 calc . . . H(74) H 0.1927 0.0451 0.1537 0.0380 Uiso 1.00 calc . . . H(75) H 0.0553 0.0777 0.2802 0.0363 Uiso 1.00 calc . . . H(76) H -0.0922 0.0308 0.2561 0.0435 Uiso 1.00 calc . . . H(77) H -0.1686 0.0253 0.0918 0.0442 Uiso 1.00 calc . . . H(78) H -0.1009 0.0638 -0.0561 0.0364 Uiso 1.00 calc . . . H(79) H -0.0338 0.1504 -0.1356 0.0415 Uiso 1.00 calc . . . H(80) H -0.0019 0.0858 -0.1861 0.0415 Uiso 1.00 calc . . . H(81) H 0.1130 0.1951 -0.1667 0.0365 Uiso 1.00 calc . . . H(82) H 0.0495 0.1776 -0.2683 0.0365 Uiso 1.00 calc . . . H(83) H 0.1910 0.0987 -0.1281 0.0386 Uiso 1.00 calc . . . H(84) H 0.2370 0.0674 -0.2286 0.0386 Uiso 1.00 calc . . . H(85) H 0.3043 0.1732 -0.2386 0.0424 Uiso 1.00 calc . . . H(86) H 0.3414 0.1412 -0.1448 0.0424 Uiso 1.00 calc . . . H(87) H 0.4263 0.2359 -0.1495 0.0380 Uiso 1.00 calc . . . H(88) H 0.5098 0.3333 -0.0912 0.0453 Uiso 1.00 calc . . . H(89) H 0.4538 0.4127 0.0252 0.0458 Uiso 1.00 calc . . . H(90) H 0.3132 0.3973 0.0924 0.0380 Uiso 1.00 calc . . . H(91) H -0.2704 0.3616 0.0403 0.0612 Uiso 1.00 calc . . . H(92) H -0.0930 0.4260 -0.1174 0.0564 Uiso 1.00 calc . . . H(93) H -0.2689 0.2320 -0.3535 0.1818 Uiso 1.00 calc . . . H(94) H -0.2434 0.2990 -0.2892 0.1818 Uiso 1.00 calc . . . H(95) H -0.1604 0.2043 -0.2660 0.1805 Uiso 1.00 calc . . . H(96) H -0.1596 0.2636 -0.1782 0.1805 Uiso 1.00 calc . . . H(97) H -0.2441 0.1457 -0.1721 0.2152 Uiso 1.00 calc . . . H(98) H -0.2064 0.1949 -0.0748 0.2152 Uiso 1.00 calc . . . H(99) H -0.3228 0.2477 -0.0725 0.2579 Uiso 1.00 calc . . . H(100) H -0.3693 0.1859 -0.1372 0.2579 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) 0.0152(3) 0.0205(3) 0.0294(3) 0.0013(2) 0.0010(2) 0.0091(2) Cu(2) 0.0195(3) 0.0193(3) 0.0315(3) -0.0011(2) 0.0050(2) 0.0073(2) O(1) 0.022(1) 0.026(2) 0.046(2) 0.006(1) 0.008(1) 0.019(1) O(2) 0.021(1) 0.024(2) 0.037(2) 0.000(1) -0.002(1) 0.012(1) O(3) 0.022(1) 0.023(2) 0.043(2) -0.004(1) 0.002(1) 0.013(1) O(4) 0.025(2) 0.024(2) 0.053(2) 0.000(1) 0.011(1) 0.014(1) O(5) 0.027(2) 0.030(2) 0.040(2) -0.003(1) 0.007(1) -0.006(1) O(6) 0.048(2) 0.042(2) 0.027(2) 0.008(2) -0.007(2) -0.001(2) O(7) 0.023(1) 0.051(2) 0.024(2) -0.004(1) -0.007(1) 0.011(1) O(8) 0.029(2) 0.056(2) 0.026(2) 0.009(1) 0.006(1) 0.012(2) O(9) 0.056(2) 0.046(2) 0.032(2) -0.001(2) -0.001(2) -0.003(2) O(10) 0.029(2) 0.044(2) 0.043(2) 0.000(1) -0.004(1) -0.012(2) O(11) 0.26(2) 0.32(2) 0.53(3) 0.08(1) 0.06(2) 0.18(2) N(1) 0.020(2) 0.021(2) 0.022(2) 0.001(1) 0.000(1) 0.002(1) N(2) 0.022(2) 0.021(2) 0.021(2) 0.001(1) 0.001(1) 0.004(1) N(3) 0.023(2) 0.027(2) 0.024(2) -0.003(1) 0.003(1) 0.004(2) N(4) 0.021(2) 0.024(2) 0.024(2) -0.001(1) 0.003(1) 0.003(2) C(1) 0.024(2) 0.018(2) 0.024(2) -0.002(2) 0.003(2) 0.006(2) C(2) 0.024(2) 0.018(2) 0.027(2) 0.001(2) 0.002(2) 0.002(2) C(3) 0.038(2) 0.019(2) 0.032(2) 0.004(2) 0.006(2) 0.010(2) C(4) 0.021(2) 0.022(2) 0.022(2) 0.001(2) 0.000(2) 0.002(2) C(5) 0.027(2) 0.025(2) 0.028(2) 0.008(2) -0.001(2) 0.006(2) C(6) 0.022(2) 0.022(2) 0.026(2) 0.000(2) 0.001(2) 0.003(2) C(7) 0.022(2) 0.028(2) 0.026(2) 0.006(2) 0.001(2) 0.006(2) C(8) 0.033(2) 0.028(3) 0.041(3) 0.013(2) 0.011(2) 0.013(2) C(9) 0.062(3) 0.035(3) 0.055(3) 0.023(3) 0.016(3) 0.017(3) C(10) 0.057(3) 0.058(4) 0.050(3) 0.028(3) 0.002(3) 0.018(3) C(11) 0.038(3) 0.054(3) 0.085(4) 0.026(2) 0.013(3) 0.036(3) C(12) 0.021(2) 0.022(2) 0.039(3) 0.002(2) 0.001(2) 0.008(2) C(13) 0.022(2) 0.023(2) 0.042(3) 0.002(2) 0.002(2) 0.015(2) C(14) 0.026(2) 0.041(3) 0.056(3) -0.004(2) 0.004(2) 0.008(3) C(15) 0.022(2) 0.027(2) 0.039(3) 0.001(2) 0.005(2) 0.009(2) C(16) 0.024(2) 0.027(2) 0.033(2) -0.001(2) 0.005(2) 0.007(2) C(17) 0.025(2) 0.021(2) 0.028(2) -0.003(2) 0.004(2) 0.004(2) C(18) 0.024(2) 0.036(3) 0.037(3) -0.002(2) 0.001(2) 0.009(2) C(19) 0.030(2) 0.022(2) 0.024(2) -0.008(2) 0.003(2) 0.003(2) C(20) 0.030(2) 0.037(3) 0.031(2) -0.011(2) 0.001(2) 0.011(2) C(21) 0.062(3) 0.031(3) 0.051(3) -0.013(2) 0.004(3) 0.009(2) C(22) 0.069(4) 0.048(4) 0.073(4) -0.012(3) 0.034(3) 0.012(3) C(23) 0.059(4) 0.081(5) 0.081(4) -0.046(3) -0.030(3) 0.055(4) C(24) 0.027(2) 0.027(2) 0.022(2) -0.001(2) -0.001(2) 0.007(2) C(25) 0.025(2) 0.025(2) 0.023(2) -0.006(2) 0.001(2) 0.005(2) C(26) 0.029(2) 0.023(2) 0.021(2) 0.002(2) 0.002(2) 0.005(2) C(27) 0.024(2) 0.027(2) 0.032(2) -0.002(2) 0.005(2) 0.013(2) C(28) 0.028(2) 0.032(3) 0.046(3) 0.003(2) 0.005(2) 0.010(2) C(29) 0.033(3) 0.042(3) 0.064(4) 0.010(2) 0.011(3) 0.019(3) C(30) 0.024(2) 0.053(3) 0.061(4) 0.010(2) 0.009(2) 0.025(3) C(31) 0.028(2) 0.051(3) 0.034(3) -0.004(2) -0.002(2) 0.010(2) C(32) 0.024(2) 0.035(3) 0.033(3) 0.001(2) 0.001(2) 0.007(2) C(33) 0.037(3) 0.042(3) 0.042(3) -0.006(2) -0.010(2) -0.003(2) C(34) 0.050(3) 0.030(3) 0.044(3) -0.008(2) -0.012(2) 0.001(2) C(35) 0.053(3) 0.043(3) 0.029(3) 0.004(2) 0.006(2) 0.012(2) C(36) 0.041(3) 0.054(3) 0.028(3) 0.007(2) 0.009(2) 0.006(2) C(37) 0.029(2) 0.032(3) 0.030(2) 0.000(2) 0.001(2) 0.000(2) C(38) 0.037(3) 0.048(3) 0.035(3) 0.008(2) 0.014(2) 0.005(2) C(39) 0.029(2) 0.041(3) 0.046(3) 0.006(2) 0.007(2) 0.001(2) C(40) 0.037(3) 0.043(3) 0.044(3) 0.014(2) 0.000(2) 0.007(2) C(41) 0.032(2) 0.031(3) 0.030(2) 0.004(2) 0.005(2) 0.005(2) C(42) 0.026(2) 0.018(2) 0.030(2) 0.002(2) 0.002(2) 0.000(2) C(43) 0.029(2) 0.021(2) 0.027(2) 0.003(2) 0.000(2) 0.002(2) C(44) 0.023(2) 0.022(2) 0.028(2) -0.002(2) 0.001(2) 0.006(2) C(45) 0.032(2) 0.023(2) 0.033(2) -0.001(2) -0.001(2) 0.006(2) C(46) 0.025(2) 0.026(2) 0.039(3) -0.008(2) -0.001(2) 0.008(2) C(47) 0.027(2) 0.040(3) 0.081(4) -0.010(2) -0.004(3) 0.028(3) C(48) 0.071(6) 0.33(2) 0.98(4) -0.099(9) -0.16(1) 0.55(3) C(49) 0.39(2) 0.150(9) 0.151(9) -0.23(1) 0.16(1) -0.105(8) C(50) 0.186(9) 0.063(5) 0.173(8) -0.072(5) 0.137(7) -0.035(5) C(51) 0.019(2) 0.036(3) 0.034(3) -0.004(2) 0.000(2) 0.010(2) C(52) 0.021(2) 0.025(2) 0.027(2) -0.003(2) -0.002(2) 0.003(2) C(53) 0.024(2) 0.023(2) 0.025(2) -0.005(2) 0.003(2) 0.002(2) C(54) 0.028(2) 0.027(3) 0.037(3) -0.001(2) 0.002(2) 0.007(2) C(55) 0.019(2) 0.028(3) 0.046(3) 0.004(2) 0.000(2) 0.011(2) C(56) 0.022(2) 0.045(3) 0.066(4) 0.000(2) -0.003(2) -0.006(3) C(57) 0.016(2) 0.032(3) 0.045(3) 0.000(2) 0.000(2) 0.011(2) C(58) 0.020(2) 0.031(2) 0.031(2) 0.003(2) 0.000(2) 0.008(2) C(59) 0.021(2) 0.036(3) 0.047(3) 0.001(2) -0.003(2) 0.006(2) C(60) 0.023(2) 0.024(2) 0.049(3) 0.006(2) -0.001(2) 0.006(2) C(61) 0.024(2) 0.038(3) 0.082(4) 0.012(2) -0.001(3) 0.016(3) C(62) 0.082(5) 0.073(5) 0.110(6) 0.036(4) -0.040(4) 0.019(4) C(63) 0.040(3) 0.053(4) 0.168(7) 0.028(3) 0.031(4) 0.034(4) C(64) 0.040(3) 0.038(3) 0.129(6) 0.017(2) 0.009(3) 0.027(3) C(65) 0.025(2) 0.022(2) 0.037(3) 0.003(2) -0.002(2) 0.003(2) C(66) 0.019(2) 0.024(2) 0.028(2) 0.003(2) 0.001(2) 0.003(2) C(67) 0.017(2) 0.028(2) 0.022(2) 0.002(2) 0.000(2) 0.004(2) C(68) 0.028(2) 0.021(2) 0.026(2) 0.001(2) -0.001(2) 0.005(2) C(69) 0.019(2) 0.017(2) 0.028(2) 0.000(2) 0.000(2) 0.001(2) C(70) 0.029(2) 0.029(3) 0.039(3) 0.008(2) 0.008(2) 0.013(2) C(71) 0.028(2) 0.032(3) 0.057(3) -0.003(2) 0.014(2) 0.019(2) C(72) 0.020(2) 0.024(2) 0.068(3) -0.004(2) 0.003(2) 0.001(2) C(73) 0.022(2) 0.027(2) 0.046(3) -0.001(2) -0.004(2) 0.003(2) C(74) 0.026(2) 0.021(2) 0.032(2) 0.002(2) 0.001(2) 0.001(2) C(75) 0.031(2) 0.046(3) 0.031(3) 0.004(2) -0.007(2) 0.006(2) C(76) 0.044(3) 0.034(3) 0.026(2) 0.006(2) -0.008(2) 0.004(2) C(77) 0.043(3) 0.027(3) 0.035(3) 0.010(2) 0.002(2) -0.005(2) C(78) 0.035(3) 0.031(3) 0.044(3) 0.006(2) 0.012(2) -0.003(2) C(79) 0.025(2) 0.031(2) 0.026(2) 0.002(2) 0.000(2) 0.007(2) C(80) 0.029(2) 0.040(3) 0.032(3) 0.008(2) 0.007(2) 0.007(2) C(81) 0.025(2) 0.045(3) 0.043(3) -0.004(2) 0.006(2) 0.016(2) C(82) 0.033(3) 0.037(3) 0.051(3) -0.012(2) -0.002(2) 0.014(3) C(83) 0.031(2) 0.030(3) 0.034(3) -0.002(2) 0.000(2) 0.007(2) C(84) 0.021(2) 0.033(3) 0.023(2) 0.002(2) 0.001(2) 0.013(2) C(85) 0.26(2) 0.112(10) 0.15(1) 0.06(1) 0.00(1) -0.012(9) C(86) 0.25(2) 0.090(9) 0.19(1) 0.009(9) -0.09(1) -0.003(9) C(87) 0.39(3) 0.11(1) 0.19(1) -0.05(1) -0.20(2) 0.04(1) C(88) 0.32(3) 0.08(1) 0.38(3) 0.00(1) 0.06(2) 0.00(1) #------------------------------------------------------------------------------ _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution DirectMethod _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _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) Cu(2) 3.8727(7) . . yes Cu(1) O(1) 1.875(3) . . yes Cu(1) O(2) 1.874(3) . . yes Cu(1) N(1) 1.995(3) . . yes Cu(1) N(2) 1.999(3) . . yes Cu(2) O(3) 1.884(3) . . yes Cu(2) O(4) 1.883(3) . . yes Cu(2) N(3) 1.991(3) . . yes Cu(2) N(4) 1.982(3) . . yes O(1) C(4) 1.300(4) . . yes O(2) C(67) 1.311(4) . . yes O(3) C(17) 1.304(4) . . yes O(4) C(53) 1.312(5) . . yes O(5) C(78) 1.428(5) . . yes O(5) C(79) 1.364(5) . . yes O(6) C(76) 1.421(5) . . yes O(6) C(77) 1.426(5) . . yes O(7) C(74) 1.362(5) . . yes O(7) C(75) 1.424(5) . . yes O(8) C(36) 1.430(5) . . yes O(8) C(37) 1.365(5) . . yes O(9) C(34) 1.421(6) . . yes O(9) C(35) 1.421(5) . . yes O(10) C(32) 1.363(5) . . yes O(10) C(33) 1.423(5) . . yes O(11) C(85) 1.52(2) . . yes O(11) C(88) 1.28(2) . . yes N(1) C(68) 1.298(5) . . yes N(1) C(69) 1.442(4) . . yes N(2) C(1) 1.293(5) . . yes N(2) C(84) 1.431(5) . . yes N(3) C(26) 1.297(5) . . yes N(3) C(27) 1.439(5) . . yes N(4) C(42) 1.434(5) . . yes N(4) C(43) 1.301(5) . . yes C(1) C(2) 1.436(5) . . yes C(2) C(3) 1.419(5) . . yes C(2) C(4) 1.419(5) . . yes C(3) C(5) 1.379(5) . . yes C(4) C(6) 1.427(5) . . yes C(5) C(7) 1.408(6) . . yes C(5) C(8) 1.541(5) . . yes C(6) C(7) 1.384(5) . . yes C(6) C(12) 1.511(5) . . yes C(8) C(9) 1.527(7) . . yes C(8) C(10) 1.522(7) . . yes C(8) C(11) 1.536(6) . . yes C(12) C(13) 1.498(6) . . yes C(13) C(14) 1.320(6) . . yes C(13) C(15) 1.506(6) . . yes C(15) C(16) 1.513(6) . . yes C(16) C(17) 1.420(5) . . yes C(16) C(18) 1.377(6) . . yes C(17) C(25) 1.423(5) . . yes C(18) C(19) 1.404(6) . . yes C(19) C(20) 1.534(6) . . yes C(19) C(24) 1.380(5) . . yes C(20) C(21) 1.527(6) . . yes C(20) C(22) 1.514(7) . . yes C(20) C(23) 1.507(7) . . yes C(24) C(25) 1.410(5) . . yes C(25) C(26) 1.438(5) . . yes C(27) C(28) 1.377(6) . . yes C(27) C(32) 1.400(6) . . yes C(28) C(29) 1.385(6) . . yes C(29) C(30) 1.385(7) . . yes C(30) C(31) 1.386(7) . . yes C(31) C(32) 1.389(6) . . yes C(33) C(34) 1.495(7) . . yes C(35) C(36) 1.510(6) . . yes C(37) C(38) 1.389(6) . . yes C(37) C(42) 1.398(6) . . yes C(38) C(39) 1.380(6) . . yes C(39) C(40) 1.373(7) . . yes C(40) C(41) 1.395(6) . . yes C(41) C(42) 1.382(6) . . yes C(43) C(44) 1.430(5) . . yes C(44) C(45) 1.426(5) . . yes C(44) C(53) 1.418(5) . . yes C(45) C(46) 1.363(6) . . yes C(46) C(47) 1.539(6) . . yes C(46) C(51) 1.408(6) . . yes C(47) C(48) 1.428(9) . . yes C(47) C(49) 1.40(1) . . yes C(47) C(50) 1.444(9) . . yes C(51) C(52) 1.373(6) . . yes C(52) C(53) 1.431(5) . . yes C(52) C(54) 1.523(6) . . yes C(54) C(55) 1.514(6) . . yes C(55) C(56) 1.328(6) . . yes C(55) C(57) 1.495(6) . . yes C(57) C(58) 1.526(6) . . yes C(58) C(59) 1.385(6) . . yes C(58) C(67) 1.425(5) . . yes C(59) C(60) 1.411(6) . . yes C(60) C(61) 1.549(6) . . yes C(60) C(65) 1.369(5) . . yes C(61) C(62) 1.532(8) . . yes C(61) C(63) 1.533(8) . . yes C(61) C(64) 1.523(7) . . yes C(65) C(66) 1.421(5) . . yes C(66) C(67) 1.420(5) . . yes C(66) C(68) 1.430(5) . . yes C(69) C(70) 1.377(6) . . yes C(69) C(74) 1.398(5) . . yes C(70) C(71) 1.394(6) . . yes C(71) C(72) 1.369(6) . . yes C(72) C(73) 1.398(6) . . yes C(73) C(74) 1.385(5) . . yes C(75) C(76) 1.491(6) . . yes C(77) C(78) 1.495(6) . . yes C(79) C(80) 1.393(6) . . yes C(79) C(84) 1.407(6) . . yes C(80) C(81) 1.391(6) . . yes C(81) C(82) 1.372(7) . . yes C(82) C(83) 1.397(6) . . yes C(83) C(84) 1.371(6) . . yes C(85) C(86) 1.40(2) . . yes C(86) C(87) 1.48(2) . . yes C(87) C(88) 1.61(3) . . yes #------------------------------------------------------------------------------ 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) O(2) 158.5(1) . 1_555 1_555 yes O(1) Cu(1) N(1) 90.5(1) . 1_555 1_555 yes O(1) Cu(1) N(2) 92.6(1) . 1_555 1_555 yes O(2) Cu(1) N(1) 93.1(1) . 1_555 1_555 yes O(2) Cu(1) N(2) 91.1(1) . 1_555 1_555 yes N(1) Cu(1) N(2) 160.3(1) . 1_555 1_555 yes O(3) Cu(2) O(4) 159.7(1) . 1_555 1_555 yes O(3) Cu(2) N(3) 92.8(1) . 1_555 1_555 yes O(3) Cu(2) N(4) 90.2(1) . 1_555 1_555 yes O(4) Cu(2) N(3) 90.5(1) . 1_555 1_555 yes O(4) Cu(2) N(4) 93.1(1) . 1_555 1_555 yes N(3) Cu(2) N(4) 161.3(1) . 1_555 1_555 yes Cu(1) O(1) C(4) 129.9(2) . 1_555 1_555 yes Cu(1) O(2) C(67) 129.5(2) . 1_555 1_555 yes Cu(2) O(3) C(17) 129.6(3) . 1_555 1_555 yes Cu(2) O(4) C(53) 129.0(3) . 1_555 1_555 yes C(78) O(5) C(79) 118.5(3) . 1_555 1_555 yes C(76) O(6) C(77) 116.5(3) . 1_555 1_555 yes C(74) O(7) C(75) 119.2(3) . 1_555 1_555 yes C(36) O(8) C(37) 117.9(3) . 1_555 1_555 yes C(34) O(9) C(35) 116.9(3) . 1_555 1_555 yes C(32) O(10) C(33) 119.3(3) . 1_555 1_555 yes C(85) O(11) C(88) 101(1) . 1_555 1_555 yes Cu(1) N(1) C(68) 123.6(3) . 1_555 1_555 yes Cu(1) N(1) C(69) 119.7(2) . 1_555 1_555 yes C(68) N(1) C(69) 116.6(3) . 1_555 1_555 yes Cu(1) N(2) C(1) 124.0(3) . 1_555 1_555 yes Cu(1) N(2) C(84) 118.2(2) . 1_555 1_555 yes C(1) N(2) C(84) 117.8(3) . 1_555 1_555 yes Cu(2) N(3) C(26) 124.2(3) . 1_555 1_555 yes Cu(2) N(3) C(27) 120.0(3) . 1_555 1_555 yes C(26) N(3) C(27) 115.8(3) . 1_555 1_555 yes Cu(2) N(4) C(42) 119.4(2) . 1_555 1_555 yes Cu(2) N(4) C(43) 123.8(3) . 1_555 1_555 yes C(42) N(4) C(43) 116.8(3) . 1_555 1_555 yes N(2) C(1) C(2) 126.6(4) . 1_555 1_555 yes C(1) C(2) C(3) 117.6(4) . 1_555 1_555 yes C(1) C(2) C(4) 122.7(3) . 1_555 1_555 yes C(3) C(2) C(4) 119.5(4) . 1_555 1_555 yes C(2) C(3) C(5) 122.5(4) . 1_555 1_555 yes O(1) C(4) C(2) 123.7(3) . 1_555 1_555 yes O(1) C(4) C(6) 118.1(3) . 1_555 1_555 yes C(2) C(4) C(6) 118.2(3) . 1_555 1_555 yes C(3) C(5) C(7) 117.0(4) . 1_555 1_555 yes C(3) C(5) C(8) 119.7(4) . 1_555 1_555 yes C(7) C(5) C(8) 123.3(4) . 1_555 1_555 yes C(4) C(6) C(7) 119.6(4) . 1_555 1_555 yes C(4) C(6) C(12) 117.5(3) . 1_555 1_555 yes C(7) C(6) C(12) 122.6(3) . 1_555 1_555 yes C(5) C(7) C(6) 123.2(4) . 1_555 1_555 yes C(5) C(8) C(9) 109.2(4) . 1_555 1_555 yes C(5) C(8) C(10) 110.3(4) . 1_555 1_555 yes C(5) C(8) C(11) 111.7(4) . 1_555 1_555 yes C(9) C(8) C(10) 107.7(4) . 1_555 1_555 yes C(9) C(8) C(11) 108.0(4) . 1_555 1_555 yes C(10) C(8) C(11) 109.8(4) . 1_555 1_555 yes C(6) C(12) C(13) 116.7(3) . 1_555 1_555 yes C(12) C(13) C(14) 121.7(4) . 1_555 1_555 yes C(12) C(13) C(15) 117.3(3) . 1_555 1_555 yes C(14) C(13) C(15) 120.9(4) . 1_555 1_555 yes C(13) C(15) C(16) 110.3(3) . 1_555 1_555 yes C(15) C(16) C(17) 119.4(4) . 1_555 1_555 yes C(15) C(16) C(18) 121.1(4) . 1_555 1_555 yes C(17) C(16) C(18) 119.3(4) . 1_555 1_555 yes O(3) C(17) C(16) 118.3(4) . 1_555 1_555 yes O(3) C(17) C(25) 124.1(3) . 1_555 1_555 yes C(16) C(17) C(25) 117.6(3) . 1_555 1_555 yes C(16) C(18) C(19) 124.6(4) . 1_555 1_555 yes C(18) C(19) C(20) 121.2(4) . 1_555 1_555 yes C(18) C(19) C(24) 115.5(4) . 1_555 1_555 yes C(20) C(19) C(24) 123.0(4) . 1_555 1_555 yes C(19) C(20) C(21) 108.2(3) . 1_555 1_555 yes C(19) C(20) C(22) 111.2(4) . 1_555 1_555 yes C(19) C(20) C(23) 112.6(3) . 1_555 1_555 yes C(21) C(20) C(22) 107.5(4) . 1_555 1_555 yes C(21) C(20) C(23) 107.9(4) . 1_555 1_555 yes C(22) C(20) C(23) 109.3(4) . 1_555 1_555 yes C(19) C(24) C(25) 123.0(4) . 1_555 1_555 yes C(17) C(25) C(24) 119.9(3) . 1_555 1_555 yes C(17) C(25) C(26) 122.4(4) . 1_555 1_555 yes C(24) C(25) C(26) 117.6(4) . 1_555 1_555 yes N(3) C(26) C(25) 126.7(4) . 1_555 1_555 yes N(3) C(27) C(28) 122.6(4) . 1_555 1_555 yes N(3) C(27) C(32) 117.8(4) . 1_555 1_555 yes C(28) C(27) C(32) 119.6(4) . 1_555 1_555 yes C(27) C(28) C(29) 121.0(4) . 1_555 1_555 yes C(28) C(29) C(30) 119.2(4) . 1_555 1_555 yes C(29) C(30) C(31) 120.7(4) . 1_555 1_555 yes C(30) C(31) C(32) 119.8(4) . 1_555 1_555 yes O(10) C(32) C(27) 114.7(3) . 1_555 1_555 yes O(10) C(32) C(31) 125.6(4) . 1_555 1_555 yes C(27) C(32) C(31) 119.7(4) . 1_555 1_555 yes O(10) C(33) C(34) 107.5(3) . 1_555 1_555 yes O(9) C(34) C(33) 114.2(4) . 1_555 1_555 yes O(9) C(35) C(36) 113.8(4) . 1_555 1_555 yes O(8) C(36) C(35) 108.2(4) . 1_555 1_555 yes O(8) C(37) C(38) 125.0(4) . 1_555 1_555 yes O(8) C(37) C(42) 115.1(4) . 1_555 1_555 yes C(38) C(37) C(42) 119.9(4) . 1_555 1_555 yes C(37) C(38) C(39) 119.7(4) . 1_555 1_555 yes C(38) C(39) C(40) 120.9(4) . 1_555 1_555 yes C(39) C(40) C(41) 119.7(4) . 1_555 1_555 yes C(40) C(41) C(42) 120.3(4) . 1_555 1_555 yes N(4) C(42) C(37) 117.9(3) . 1_555 1_555 yes N(4) C(42) C(41) 122.6(4) . 1_555 1_555 yes C(37) C(42) C(41) 119.5(4) . 1_555 1_555 yes N(4) C(43) C(44) 127.2(4) . 1_555 1_555 yes C(43) C(44) C(45) 117.6(4) . 1_555 1_555 yes C(43) C(44) C(53) 122.3(4) . 1_555 1_555 yes C(45) C(44) C(53) 119.9(3) . 1_555 1_555 yes C(44) C(45) C(46) 122.4(4) . 1_555 1_555 yes C(45) C(46) C(47) 121.7(4) . 1_555 1_555 yes C(45) C(46) C(51) 116.8(4) . 1_555 1_555 yes C(47) C(46) C(51) 121.5(4) . 1_555 1_555 yes C(46) C(47) C(48) 111.7(5) . 1_555 1_555 yes C(46) C(47) C(49) 109.5(5) . 1_555 1_555 yes C(46) C(47) C(50) 113.3(5) . 1_555 1_555 yes C(48) C(47) C(49) 105(1) . 1_555 1_555 yes C(48) C(47) C(50) 108.4(10) . 1_555 1_555 yes C(49) C(47) C(50) 107.8(7) . 1_555 1_555 yes C(46) C(51) C(52) 123.9(4) . 1_555 1_555 yes C(51) C(52) C(53) 119.5(4) . 1_555 1_555 yes C(51) C(52) C(54) 122.6(4) . 1_555 1_555 yes C(53) C(52) C(54) 117.7(4) . 1_555 1_555 yes O(4) C(53) C(44) 123.9(3) . 1_555 1_555 yes O(4) C(53) C(52) 118.6(4) . 1_555 1_555 yes C(44) C(53) C(52) 117.5(4) . 1_555 1_555 yes C(52) C(54) C(55) 115.5(4) . 1_555 1_555 yes C(54) C(55) C(56) 121.0(4) . 1_555 1_555 yes C(54) C(55) C(57) 116.8(3) . 1_555 1_555 yes C(56) C(55) C(57) 122.2(4) . 1_555 1_555 yes C(55) C(57) C(58) 114.6(4) . 1_555 1_555 yes C(57) C(58) C(59) 121.9(3) . 1_555 1_555 yes C(57) C(58) C(67) 119.6(3) . 1_555 1_555 yes C(59) C(58) C(67) 118.4(4) . 1_555 1_555 yes C(58) C(59) C(60) 124.3(4) . 1_555 1_555 yes C(59) C(60) C(61) 120.0(4) . 1_555 1_555 yes C(59) C(60) C(65) 116.9(4) . 1_555 1_555 yes C(61) C(60) C(65) 123.1(4) . 1_555 1_555 yes C(60) C(61) C(62) 108.2(4) . 1_555 1_555 yes C(60) C(61) C(63) 110.1(4) . 1_555 1_555 yes C(60) C(61) C(64) 112.3(4) . 1_555 1_555 yes C(62) C(61) C(63) 110.2(5) . 1_555 1_555 yes C(62) C(61) C(64) 107.8(5) . 1_555 1_555 yes C(63) C(61) C(64) 108.4(5) . 1_555 1_555 yes C(60) C(65) C(66) 121.9(4) . 1_555 1_555 yes C(65) C(66) C(67) 120.2(3) . 1_555 1_555 yes C(65) C(66) C(68) 117.1(4) . 1_555 1_555 yes C(67) C(66) C(68) 122.7(3) . 1_555 1_555 yes O(2) C(67) C(58) 117.9(4) . 1_555 1_555 yes O(2) C(67) C(66) 123.9(3) . 1_555 1_555 yes C(58) C(67) C(66) 118.3(3) . 1_555 1_555 yes N(1) C(68) C(66) 127.0(4) . 1_555 1_555 yes N(1) C(69) C(70) 122.3(4) . 1_555 1_555 yes N(1) C(69) C(74) 117.9(4) . 1_555 1_555 yes C(70) C(69) C(74) 119.8(4) . 1_555 1_555 yes C(69) C(70) C(71) 120.0(4) . 1_555 1_555 yes C(70) C(71) C(72) 120.1(4) . 1_555 1_555 yes C(71) C(72) C(73) 120.7(4) . 1_555 1_555 yes C(72) C(73) C(74) 119.1(4) . 1_555 1_555 yes O(7) C(74) C(69) 114.6(3) . 1_555 1_555 yes O(7) C(74) C(73) 125.1(4) . 1_555 1_555 yes C(69) C(74) C(73) 120.3(4) . 1_555 1_555 yes O(7) C(75) C(76) 107.6(3) . 1_555 1_555 yes O(6) C(76) C(75) 114.2(4) . 1_555 1_555 yes O(6) C(77) C(78) 113.9(4) . 1_555 1_555 yes O(5) C(78) C(77) 108.2(3) . 1_555 1_555 yes O(5) C(79) C(80) 124.7(4) . 1_555 1_555 yes O(5) C(79) C(84) 115.4(4) . 1_555 1_555 yes C(80) C(79) C(84) 119.8(4) . 1_555 1_555 yes C(79) C(80) C(81) 119.3(4) . 1_555 1_555 yes C(80) C(81) C(82) 120.8(4) . 1_555 1_555 yes C(81) C(82) C(83) 119.9(4) . 1_555 1_555 yes C(82) C(83) C(84) 120.3(4) . 1_555 1_555 yes N(2) C(84) C(79) 117.5(4) . 1_555 1_555 yes N(2) C(84) C(83) 122.6(4) . 1_555 1_555 yes C(79) C(84) C(83) 119.8(4) . 1_555 1_555 yes O(11) C(85) C(86) 106(1) . 1_555 1_555 yes C(85) C(86) C(87) 114(1) . 1_555 1_555 yes C(86) C(87) C(88) 90(1) . 1_555 1_555 yes O(11) C(88) C(87) 121(2) . 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(1) O(1) C(4) C(2) -9.6(6) 1_555 1_555 1_555 1_555 yes Cu(1) O(1) C(4) C(6) 169.3(3) 1_555 1_555 1_555 1_555 yes Cu(1) O(2) C(67) C(58) 178.4(3) 1_555 1_555 1_555 1_555 yes Cu(1) O(2) C(67) C(66) -2.8(6) 1_555 1_555 1_555 1_555 yes Cu(1) N(1) C(68) C(66) 4.5(6) 1_555 1_555 1_555 1_555 yes Cu(1) N(1) C(69) C(70) -117.8(4) 1_555 1_555 1_555 1_555 yes Cu(1) N(1) C(69) C(74) 61.8(4) 1_555 1_555 1_555 1_555 yes Cu(1) N(2) C(1) C(2) -3.7(6) 1_555 1_555 1_555 1_555 yes Cu(1) N(2) C(84) C(79) 54.6(4) 1_555 1_555 1_555 1_555 yes Cu(1) N(2) C(84) C(83) -122.6(4) 1_555 1_555 1_555 1_555 yes Cu(2) O(3) C(17) C(16) 179.6(3) 1_555 1_555 1_555 1_555 yes Cu(2) O(3) C(17) C(25) -1.5(6) 1_555 1_555 1_555 1_555 yes Cu(2) O(4) C(53) C(44) -10.2(6) 1_555 1_555 1_555 1_555 yes Cu(2) O(4) C(53) C(52) 168.6(3) 1_555 1_555 1_555 1_555 yes Cu(2) N(3) C(26) C(25) 2.7(6) 1_555 1_555 1_555 1_555 yes Cu(2) N(3) C(27) C(28) -116.8(4) 1_555 1_555 1_555 1_555 yes Cu(2) N(3) C(27) C(32) 62.2(4) 1_555 1_555 1_555 1_555 yes Cu(2) N(4) C(42) C(37) 56.3(4) 1_555 1_555 1_555 1_555 yes Cu(2) N(4) C(42) C(41) -122.0(4) 1_555 1_555 1_555 1_555 yes Cu(2) N(4) C(43) C(44) -6.3(6) 1_555 1_555 1_555 1_555 yes O(1) Cu(1) O(2) C(67) 103.9(4) 1_555 1_555 1_555 1_555 yes O(1) Cu(1) N(1) C(68) -164.1(3) 1_555 1_555 1_555 1_555 yes O(1) Cu(1) N(1) C(69) 19.8(3) 1_555 1_555 1_555 1_555 yes O(1) Cu(1) N(2) C(1) 0.5(3) 1_555 1_555 1_555 1_555 yes O(1) Cu(1) N(2) C(84) -179.9(3) 1_555 1_555 1_555 1_555 yes O(1) C(4) C(2) C(1) 5.5(6) 1_555 1_555 1_555 1_555 yes O(1) C(4) C(2) C(3) -179.8(4) 1_555 1_555 1_555 1_555 yes O(1) C(4) C(6) C(7) 179.7(4) 1_555 1_555 1_555 1_555 yes O(1) C(4) C(6) C(12) -6.6(5) 1_555 1_555 1_555 1_555 yes O(2) Cu(1) O(1) C(4) 106.0(4) 1_555 1_555 1_555 1_555 yes O(2) Cu(1) N(1) C(68) -5.4(3) 1_555 1_555 1_555 1_555 yes O(2) Cu(1) N(1) C(69) 178.5(3) 1_555 1_555 1_555 1_555 yes O(2) Cu(1) N(2) C(1) -158.3(3) 1_555 1_555 1_555 1_555 yes O(2) Cu(1) N(2) C(84) 21.3(3) 1_555 1_555 1_555 1_555 yes O(2) C(67) C(58) C(57) -0.9(6) 1_555 1_555 1_555 1_555 yes O(2) C(67) C(58) C(59) -179.6(4) 1_555 1_555 1_555 1_555 yes O(2) C(67) C(66) C(65) 179.0(4) 1_555 1_555 1_555 1_555 yes O(2) C(67) C(66) C(68) -0.4(6) 1_555 1_555 1_555 1_555 yes O(3) Cu(2) O(4) C(53) 105.0(4) 1_555 1_555 1_555 1_555 yes O(3) Cu(2) N(3) C(26) -4.1(3) 1_555 1_555 1_555 1_555 yes O(3) Cu(2) N(3) C(27) 179.3(3) 1_555 1_555 1_555 1_555 yes O(3) Cu(2) N(4) C(42) 21.0(3) 1_555 1_555 1_555 1_555 yes O(3) Cu(2) N(4) C(43) -158.0(3) 1_555 1_555 1_555 1_555 yes O(3) C(17) C(16) C(15) 4.2(6) 1_555 1_555 1_555 1_555 yes O(3) C(17) C(16) C(18) 179.9(4) 1_555 1_555 1_555 1_555 yes O(3) C(17) C(25) C(24) 178.8(4) 1_555 1_555 1_555 1_555 yes O(3) C(17) C(25) C(26) -1.6(6) 1_555 1_555 1_555 1_555 yes O(4) Cu(2) O(3) C(17) 102.6(4) 1_555 1_555 1_555 1_555 yes O(4) Cu(2) N(3) C(26) -164.1(3) 1_555 1_555 1_555 1_555 yes O(4) Cu(2) N(3) C(27) 19.4(3) 1_555 1_555 1_555 1_555 yes O(4) Cu(2) N(4) C(42) -179.1(3) 1_555 1_555 1_555 1_555 yes O(4) Cu(2) N(4) C(43) 2.0(3) 1_555 1_555 1_555 1_555 yes O(4) C(53) C(44) C(43) 5.4(6) 1_555 1_555 1_555 1_555 yes O(4) C(53) C(44) C(45) 179.5(4) 1_555 1_555 1_555 1_555 yes O(4) C(53) C(52) C(51) -178.9(4) 1_555 1_555 1_555 1_555 yes O(4) C(53) C(52) C(54) -3.6(6) 1_555 1_555 1_555 1_555 yes O(5) C(78) C(77) O(6) 74.9(5) 1_555 1_555 1_555 1_555 yes O(5) C(79) C(80) C(81) 177.4(4) 1_555 1_555 1_555 1_555 yes O(5) C(79) C(84) N(2) 4.9(5) 1_555 1_555 1_555 1_555 yes O(5) C(79) C(84) C(83) -177.8(3) 1_555 1_555 1_555 1_555 yes O(6) C(76) C(75) O(7) 78.6(4) 1_555 1_555 1_555 1_555 yes O(7) C(74) C(69) N(1) -1.0(5) 1_555 1_555 1_555 1_555 yes O(7) C(74) C(69) C(70) 178.6(4) 1_555 1_555 1_555 1_555 yes O(7) C(74) C(73) C(72) -179.8(4) 1_555 1_555 1_555 1_555 yes O(8) C(36) C(35) O(9) 80.2(5) 1_555 1_555 1_555 1_555 yes O(8) C(37) C(38) C(39) 179.7(4) 1_555 1_555 1_555 1_555 yes O(8) C(37) C(42) N(4) 2.2(6) 1_555 1_555 1_555 1_555 yes O(8) C(37) C(42) C(41) -179.4(4) 1_555 1_555 1_555 1_555 yes O(9) C(34) C(33) O(10) 73.1(5) 1_555 1_555 1_555 1_555 yes O(10) C(32) C(27) N(3) 0.5(6) 1_555 1_555 1_555 1_555 yes O(10) C(32) C(27) C(28) 179.5(4) 1_555 1_555 1_555 1_555 yes O(10) C(32) C(31) C(30) 179.9(4) 1_555 1_555 1_555 1_555 yes O(11) C(85) C(86) C(87) 23(1) 1_555 1_555 1_555 1_555 yes O(11) C(88) C(87) C(86) 15(2) 1_555 1_555 1_555 1_555 yes N(1) Cu(1) O(1) C(4) -154.4(3) 1_555 1_555 1_555 1_555 yes N(1) Cu(1) O(2) C(67) 4.8(3) 1_555 1_555 1_555 1_555 yes N(1) Cu(1) N(2) C(1) 99.3(5) 1_555 1_555 1_555 1_555 yes N(1) Cu(1) N(2) C(84) -81.1(5) 1_555 1_555 1_555 1_555 yes N(1) C(68) C(66) C(65) 179.8(4) 1_555 1_555 1_555 1_555 yes N(1) C(68) C(66) C(67) -0.8(7) 1_555 1_555 1_555 1_555 yes N(1) C(69) C(70) C(71) -178.6(4) 1_555 1_555 1_555 1_555 yes N(1) C(69) C(74) C(73) 178.0(4) 1_555 1_555 1_555 1_555 yes N(2) Cu(1) O(1) C(4) 6.1(3) 1_555 1_555 1_555 1_555 yes N(2) Cu(1) O(2) C(67) -156.0(3) 1_555 1_555 1_555 1_555 yes N(2) Cu(1) N(1) C(68) 96.7(5) 1_555 1_555 1_555 1_555 yes N(2) Cu(1) N(1) C(69) -79.4(5) 1_555 1_555 1_555 1_555 yes N(2) C(1) C(2) C(3) -173.4(4) 1_555 1_555 1_555 1_555 yes N(2) C(1) C(2) C(4) 1.5(6) 1_555 1_555 1_555 1_555 yes N(2) C(84) C(79) C(80) -175.1(3) 1_555 1_555 1_555 1_555 yes N(2) C(84) C(83) C(82) 177.3(4) 1_555 1_555 1_555 1_555 yes N(3) Cu(2) O(3) C(17) 3.6(4) 1_555 1_555 1_555 1_555 yes N(3) Cu(2) O(4) C(53) -155.6(3) 1_555 1_555 1_555 1_555 yes N(3) Cu(2) N(4) C(42) -78.2(5) 1_555 1_555 1_555 1_555 yes N(3) Cu(2) N(4) C(43) 102.8(5) 1_555 1_555 1_555 1_555 yes N(3) C(26) C(25) C(17) 0.8(7) 1_555 1_555 1_555 1_555 yes N(3) C(26) C(25) C(24) -179.6(4) 1_555 1_555 1_555 1_555 yes N(3) C(27) C(28) C(29) 179.9(4) 1_555 1_555 1_555 1_555 yes N(3) C(27) C(32) C(31) 179.7(4) 1_555 1_555 1_555 1_555 yes N(4) Cu(2) O(3) C(17) -157.9(3) 1_555 1_555 1_555 1_555 yes N(4) Cu(2) O(4) C(53) 6.0(4) 1_555 1_555 1_555 1_555 yes N(4) Cu(2) N(3) C(26) 94.7(5) 1_555 1_555 1_555 1_555 yes N(4) Cu(2) N(3) C(27) -81.9(5) 1_555 1_555 1_555 1_555 yes N(4) C(42) C(37) C(38) -178.0(4) 1_555 1_555 1_555 1_555 yes N(4) C(42) C(41) C(40) 178.3(4) 1_555 1_555 1_555 1_555 yes N(4) C(43) C(44) C(45) -170.9(4) 1_555 1_555 1_555 1_555 yes N(4) C(43) C(44) C(53) 3.3(7) 1_555 1_555 1_555 1_555 yes C(1) N(2) C(84) C(79) -125.8(4) 1_555 1_555 1_555 1_555 yes C(1) N(2) C(84) C(83) 57.0(5) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(5) 174.8(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(4) C(6) -173.5(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) N(2) C(84) 176.7(4) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(5) C(7) -0.8(6) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(5) C(8) 179.6(4) 1_555 1_555 1_555 1_555 yes C(2) C(4) C(6) C(7) -1.4(6) 1_555 1_555 1_555 1_555 yes C(2) C(4) C(6) C(12) 172.3(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(4) C(6) 1.3(6) 1_555 1_555 1_555 1_555 yes C(3) C(5) C(7) C(6) 0.7(6) 1_555 1_555 1_555 1_555 yes C(3) C(5) C(8) C(9) -59.9(5) 1_555 1_555 1_555 1_555 yes C(3) C(5) C(8) C(10) 58.3(5) 1_555 1_555 1_555 1_555 yes C(3) C(5) C(8) C(11) -179.3(4) 1_555 1_555 1_555 1_555 yes C(4) C(2) C(3) C(5) -0.2(6) 1_555 1_555 1_555 1_555 yes C(4) C(6) C(7) C(5) 0.4(6) 1_555 1_555 1_555 1_555 yes C(4) C(6) C(12) C(13) 150.6(4) 1_555 1_555 1_555 1_555 yes C(5) C(7) C(6) C(12) -173.0(4) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(5) C(8) -179.7(4) 1_555 1_555 1_555 1_555 yes C(6) C(12) C(13) C(14) 107.1(5) 1_555 1_555 1_555 1_555 yes C(6) C(12) C(13) C(15) -77.7(5) 1_555 1_555 1_555 1_555 yes C(7) C(5) C(8) C(9) 120.5(4) 1_555 1_555 1_555 1_555 yes C(7) C(5) C(8) C(10) -121.3(5) 1_555 1_555 1_555 1_555 yes C(7) C(5) C(8) C(11) 1.1(6) 1_555 1_555 1_555 1_555 yes C(7) C(6) C(12) C(13) -36.0(6) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(15) C(16) -68.4(4) 1_555 1_555 1_555 1_555 yes C(13) C(15) C(16) C(17) 95.8(4) 1_555 1_555 1_555 1_555 yes C(13) C(15) C(16) C(18) -79.8(5) 1_555 1_555 1_555 1_555 yes C(14) C(13) C(15) C(16) 106.8(4) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(25) -174.8(4) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(18) C(19) 177.5(4) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(25) C(24) -2.3(6) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(25) C(26) 177.3(4) 1_555 1_555 1_555 1_555 yes C(16) C(18) C(19) C(20) -176.9(4) 1_555 1_555 1_555 1_555 yes C(16) C(18) C(19) C(24) -3.0(7) 1_555 1_555 1_555 1_555 yes C(17) C(16) C(18) C(19) 1.8(7) 1_555 1_555 1_555 1_555 yes C(17) C(25) C(24) C(19) 1.1(6) 1_555 1_555 1_555 1_555 yes C(18) C(16) C(17) C(25) 0.9(6) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(20) C(21) 73.7(5) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(20) C(22) -44.1(6) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(20) C(23) -167.2(5) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(24) C(25) 1.4(6) 1_555 1_555 1_555 1_555 yes C(19) C(24) C(25) C(26) -178.5(4) 1_555 1_555 1_555 1_555 yes C(20) C(19) C(24) C(25) 175.3(4) 1_555 1_555 1_555 1_555 yes C(21) C(20) C(19) C(24) -99.9(5) 1_555 1_555 1_555 1_555 yes C(22) C(20) C(19) C(24) 142.4(4) 1_555 1_555 1_555 1_555 yes C(23) C(20) C(19) C(24) 19.3(6) 1_555 1_555 1_555 1_555 yes C(25) C(26) N(3) C(27) 179.4(4) 1_555 1_555 1_555 1_555 yes C(26) N(3) C(27) C(28) 66.4(5) 1_555 1_555 1_555 1_555 yes C(26) N(3) C(27) C(32) -114.7(4) 1_555 1_555 1_555 1_555 yes C(27) C(28) C(29) C(30) -0.1(7) 1_555 1_555 1_555 1_555 yes C(27) C(32) O(10) C(33) -175.3(4) 1_555 1_555 1_555 1_555 yes C(27) C(32) C(31) C(30) 0.8(7) 1_555 1_555 1_555 1_555 yes C(28) C(27) C(32) C(31) -1.3(6) 1_555 1_555 1_555 1_555 yes C(28) C(29) C(30) C(31) -0.5(8) 1_555 1_555 1_555 1_555 yes C(29) C(28) C(27) C(32) 1.0(7) 1_555 1_555 1_555 1_555 yes C(29) C(30) C(31) C(32) 0.1(7) 1_555 1_555 1_555 1_555 yes C(31) C(32) O(10) C(33) 5.5(7) 1_555 1_555 1_555 1_555 yes C(32) O(10) C(33) C(34) 179.6(4) 1_555 1_555 1_555 1_555 yes C(33) C(34) O(9) C(35) -80.2(5) 1_555 1_555 1_555 1_555 yes C(34) O(9) C(35) C(36) -77.2(5) 1_555 1_555 1_555 1_555 yes C(35) C(36) O(8) C(37) 175.3(4) 1_555 1_555 1_555 1_555 yes C(36) O(8) C(37) C(38) 3.6(6) 1_555 1_555 1_555 1_555 yes C(36) O(8) C(37) C(42) -176.7(4) 1_555 1_555 1_555 1_555 yes C(37) C(38) C(39) C(40) -0.6(8) 1_555 1_555 1_555 1_555 yes C(37) C(42) N(4) C(43) -124.7(4) 1_555 1_555 1_555 1_555 yes C(37) C(42) C(41) C(40) 0.0(6) 1_555 1_555 1_555 1_555 yes C(38) C(37) C(42) C(41) 0.4(6) 1_555 1_555 1_555 1_555 yes C(38) C(39) C(40) C(41) 1.0(8) 1_555 1_555 1_555 1_555 yes C(39) C(38) C(37) C(42) 0.0(7) 1_555 1_555 1_555 1_555 yes C(39) C(40) C(41) C(42) -0.6(7) 1_555 1_555 1_555 1_555 yes C(41) C(42) N(4) C(43) 57.0(5) 1_555 1_555 1_555 1_555 yes C(42) N(4) C(43) C(44) 174.7(4) 1_555 1_555 1_555 1_555 yes C(43) C(44) C(45) C(46) 172.2(4) 1_555 1_555 1_555 1_555 yes C(43) C(44) C(53) C(52) -173.5(4) 1_555 1_555 1_555 1_555 yes C(44) C(45) C(46) C(47) -175.0(4) 1_555 1_555 1_555 1_555 yes C(44) C(45) C(46) C(51) 2.7(6) 1_555 1_555 1_555 1_555 yes C(44) C(53) C(52) C(51) 0.0(6) 1_555 1_555 1_555 1_555 yes C(44) C(53) C(52) C(54) 175.3(4) 1_555 1_555 1_555 1_555 yes C(45) C(44) C(53) C(52) 0.7(6) 1_555 1_555 1_555 1_555 yes C(45) C(46) C(47) C(48) -24(1) 1_555 1_555 1_555 1_555 yes C(45) C(46) C(47) C(49) 92.0(9) 1_555 1_555 1_555 1_555 yes C(45) C(46) C(47) C(50) -147.6(6) 1_555 1_555 1_555 1_555 yes C(45) C(46) C(51) C(52) -2.0(7) 1_555 1_555 1_555 1_555 yes C(46) C(45) C(44) C(53) -2.2(6) 1_555 1_555 1_555 1_555 yes C(46) C(51) C(52) C(53) 0.6(7) 1_555 1_555 1_555 1_555 yes C(46) C(51) C(52) C(54) -174.4(4) 1_555 1_555 1_555 1_555 yes C(47) C(46) C(51) C(52) 175.8(4) 1_555 1_555 1_555 1_555 yes C(48) C(47) C(46) C(51) 157(1) 1_555 1_555 1_555 1_555 yes C(49) C(47) C(46) C(51) -85.6(9) 1_555 1_555 1_555 1_555 yes C(50) C(47) C(46) C(51) 34.8(8) 1_555 1_555 1_555 1_555 yes C(51) C(52) C(54) C(55) -36.3(6) 1_555 1_555 1_555 1_555 yes C(52) C(54) C(55) C(56) 89.0(5) 1_555 1_555 1_555 1_555 yes C(52) C(54) C(55) C(57) -88.9(5) 1_555 1_555 1_555 1_555 yes C(53) C(52) C(54) C(55) 148.5(4) 1_555 1_555 1_555 1_555 yes C(54) C(55) C(57) C(58) -59.7(5) 1_555 1_555 1_555 1_555 yes C(55) C(57) C(58) C(59) -85.3(5) 1_555 1_555 1_555 1_555 yes C(55) C(57) C(58) C(67) 96.0(4) 1_555 1_555 1_555 1_555 yes C(56) C(55) C(57) C(58) 122.5(5) 1_555 1_555 1_555 1_555 yes C(57) C(58) C(59) C(60) -178.6(4) 1_555 1_555 1_555 1_555 yes C(57) C(58) C(67) C(66) -179.8(4) 1_555 1_555 1_555 1_555 yes C(58) C(59) C(60) C(61) -179.2(5) 1_555 1_555 1_555 1_555 yes C(58) C(59) C(60) C(65) -1.1(7) 1_555 1_555 1_555 1_555 yes C(58) C(67) C(66) C(65) -2.1(6) 1_555 1_555 1_555 1_555 yes C(58) C(67) C(66) C(68) 178.5(4) 1_555 1_555 1_555 1_555 yes C(59) C(58) C(67) C(66) 1.5(6) 1_555 1_555 1_555 1_555 yes C(59) C(60) C(61) C(62) 72.7(6) 1_555 1_555 1_555 1_555 yes C(59) C(60) C(61) C(63) -47.7(7) 1_555 1_555 1_555 1_555 yes C(59) C(60) C(61) C(64) -168.5(5) 1_555 1_555 1_555 1_555 yes C(59) C(60) C(65) C(66) 0.4(7) 1_555 1_555 1_555 1_555 yes C(60) C(59) C(58) C(67) 0.2(7) 1_555 1_555 1_555 1_555 yes C(60) C(65) C(66) C(67) 1.2(6) 1_555 1_555 1_555 1_555 yes C(60) C(65) C(66) C(68) -179.4(4) 1_555 1_555 1_555 1_555 yes C(61) C(60) C(65) C(66) 178.4(4) 1_555 1_555 1_555 1_555 yes C(62) C(61) C(60) C(65) -105.2(6) 1_555 1_555 1_555 1_555 yes C(63) C(61) C(60) C(65) 134.4(5) 1_555 1_555 1_555 1_555 yes C(64) C(61) C(60) C(65) 13.6(7) 1_555 1_555 1_555 1_555 yes C(66) C(68) N(1) C(69) -179.3(4) 1_555 1_555 1_555 1_555 yes C(68) N(1) C(69) C(70) 65.8(5) 1_555 1_555 1_555 1_555 yes C(68) N(1) C(69) C(74) -114.6(4) 1_555 1_555 1_555 1_555 yes C(69) C(70) C(71) C(72) -0.2(7) 1_555 1_555 1_555 1_555 yes C(69) C(74) O(7) C(75) -174.2(4) 1_555 1_555 1_555 1_555 yes C(69) C(74) C(73) C(72) 1.3(6) 1_555 1_555 1_555 1_555 yes C(70) C(69) C(74) C(73) -2.4(6) 1_555 1_555 1_555 1_555 yes C(70) C(71) C(72) C(73) -0.9(7) 1_555 1_555 1_555 1_555 yes C(71) C(70) C(69) C(74) 1.8(6) 1_555 1_555 1_555 1_555 yes C(71) C(72) C(73) C(74) 0.3(7) 1_555 1_555 1_555 1_555 yes C(73) C(74) O(7) C(75) 6.8(6) 1_555 1_555 1_555 1_555 yes C(74) O(7) C(75) C(76) 176.1(3) 1_555 1_555 1_555 1_555 yes C(75) C(76) O(6) C(77) -75.5(5) 1_555 1_555 1_555 1_555 yes C(76) O(6) C(77) C(78) -81.2(5) 1_555 1_555 1_555 1_555 yes C(77) C(78) O(5) C(79) -178.0(3) 1_555 1_555 1_555 1_555 yes C(78) O(5) C(79) C(80) -1.6(6) 1_555 1_555 1_555 1_555 yes C(78) O(5) C(79) C(84) 178.3(3) 1_555 1_555 1_555 1_555 yes C(79) C(80) C(81) C(82) 0.7(7) 1_555 1_555 1_555 1_555 yes C(79) C(84) C(83) C(82) 0.1(6) 1_555 1_555 1_555 1_555 yes C(80) C(79) C(84) C(83) 2.2(6) 1_555 1_555 1_555 1_555 yes C(80) C(81) C(82) C(83) 1.6(7) 1_555 1_555 1_555 1_555 yes C(81) C(80) C(79) C(84) -2.6(6) 1_555 1_555 1_555 1_555 yes C(81) C(82) C(83) C(84) -2.0(7) 1_555 1_555 1_555 1_555 yes C(85) O(11) C(88) C(87) -3(2) 1_555 1_555 1_555 1_555 yes C(85) C(86) C(87) C(88) -22(1) 1_555 1_555 1_555 1_555 yes C(86) C(85) O(11) C(88) -11(2) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O(6) C(26) 3.326(5) . 1_554 ? O(6) C(21) 3.431(6) . 2_555 ? O(9) C(9) 3.234(6) . 2_566 ? O(9) C(1) 3.308(5) . 1_556 ? C(14) C(56) 3.593(6) . 1_455 ? C(21) C(77) 3.550(7) . 2_555 ? C(23) C(70) 3.597(7) . 2_556 ? C(72) C(74) 3.577(6) . 2_555 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ data_bt24ni2a _database_code_CSD 202478 _audit_creation_date 'Mon Aug 12 16:55:24 2002' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C46 H62 N2 O11 Ni ' _chemical_formula_moiety ? _chemical_formula_weight 877.70 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/a 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,-z -x,-y,-z 1/2+x,1/2-y,z _cell_length_a 15.5858(9) _cell_length_b 17.5726(9) _cell_length_c 17.4597(9) _cell_angle_alpha 90 _cell_angle_beta 99.845(2) _cell_angle_gamma 90 _cell_volume 4711.5(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 23146 _cell_measurement_theta_min 1.6 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 193.2 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour brown _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.050 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.237 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1872 _exptl_absorpt_coefficient_mu 0.470 _exptl_absorpt_correction_type none #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 39260 _diffrn_reflns_av_R_equivalents 0.112 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.9842 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.9842 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 1.5 sigma(F^2^). 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 10635 _reflns_number_gt 3056 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0783 _refine_ls_wR_factor_ref 0.1103 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 3712 _refine_ls_number_parameters 541 _refine_ls_goodness_of_fit_ref 1.688 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.01000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0006 _refine_diff_density_max 1.14 _refine_diff_density_min -0.79 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? 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 6.1.1.1) ; 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) ; Ni Ni 0.339 1.112 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ni Ni 0.97898(10) 0.21061(8) 0.43545(8) 0.0270(4) Uani 1.00 d . . . O(1) O 0.9223(4) 0.2034(4) 0.5313(4) 0.032(2) Uani 1.00 d . . . O(2) O 1.0591(5) 0.2449(4) 0.3451(4) 0.029(3) Uani 1.00 d . . . O(3) O 1.1343(5) 0.2134(5) 0.1938(4) 0.049(3) Uani 1.00 d . . . O(4) O 0.9990(6) 0.2300(5) 0.0603(5) 0.064(4) Uani 1.00 d . . . O(5) O 0.8483(5) 0.3298(5) 0.0810(5) 0.060(3) Uani 1.00 d . . . O(6) O 0.8710(5) 0.3596(4) 0.2412(5) 0.046(3) Uani 1.00 d . . . O(7) O 0.9572(4) 0.1085(4) 0.3878(4) 0.030(2) Uani 1.00 d . . . O(8) O 1.0934(4) 0.1573(4) 0.4993(4) 0.039(3) Uani 1.00 d . . . O(9) O 1.2303(7) 0.1992(9) 0.625(1) 0.35(1) Uani 1.00 d . . . O(10) O 0.7651(5) 0.1341(5) 0.4892(5) 0.086(4) Uani 1.00 d . . . O(11) O 0.8864(5) -0.0027(4) 0.4788(4) 0.046(3) Uani 1.00 d . . . N(1) N 1.0268(5) 0.3145(5) 0.4698(5) 0.026(3) Uani 1.00 d . . . N(2) N 0.8748(6) 0.2546(5) 0.3587(5) 0.025(3) Uani 1.00 d . . . C(1) C 0.9195(7) 0.0397(6) 0.7812(6) 0.045(4) Uani 1.00 d . . . C(2) C 0.9369(7) 0.0639(6) 0.7129(6) 0.031(4) Uani 1.00 d . . . C(3) C 0.8849(7) 0.1253(6) 0.6683(6) 0.031(4) Uani 1.00 d . . . C(4) C 0.9400(7) 0.1974(6) 0.6681(5) 0.029(4) Uani 1.00 d . . . C(5) C 0.9803(7) 0.2273(6) 0.7377(6) 0.033(4) Uani 1.00 d . . . C(6) C 1.0357(7) 0.2909(7) 0.7464(6) 0.036(4) Uani 1.00 d . . . C(7) C 1.0510(7) 0.3240(6) 0.6797(6) 0.039(4) Uani 1.00 d . . . C(8) C 1.0136(7) 0.2966(7) 0.6057(5) 0.029(4) Uani 1.00 d . . . C(9) C 0.9579(7) 0.2318(6) 0.5985(6) 0.026(4) Uani 1.00 d . . . C(10) C 1.0777(9) 0.3210(7) 0.8292(6) 0.050(5) Uani 1.00 d . . . C(11) C 1.1646(10) 0.3605(9) 0.8255(7) 0.098(6) Uani 1.00 d . . . C(12) C 1.017(1) 0.379(1) 0.8547(8) 0.138(8) Uani 1.00 d . . . C(13) C 1.093(1) 0.2582(9) 0.8870(8) 0.147(8) Uani 1.00 d . . . C(14) C 1.0406(7) 0.3354(6) 0.5421(6) 0.040(4) Uani 1.00 d . . . C(15) C 1.0561(7) 0.3609(7) 0.4125(6) 0.029(4) Uani 1.00 d . . . C(16) C 1.0631(7) 0.4387(6) 0.4152(6) 0.035(4) Uani 1.00 d . . . C(17) C 1.0967(7) 0.4760(6) 0.3592(6) 0.032(4) Uani 1.00 d . . . C(18) C 1.1216(8) 0.4383(7) 0.2992(6) 0.045(4) Uani 1.00 d . . . C(19) C 1.1112(7) 0.3608(7) 0.2902(6) 0.037(4) Uani 1.00 d . . . C(20) C 1.0781(7) 0.3218(7) 0.3473(7) 0.031(4) Uani 1.00 d . . . C(21) C 1.1263(7) 0.1937(6) 0.3283(6) 0.038(4) Uani 1.00 d . . . C(22) C 1.1104(8) 0.1599(7) 0.2480(7) 0.050(5) Uani 1.00 d . . . C(23) C 1.1340(8) 0.1784(7) 0.1198(7) 0.056(5) Uani 1.00 d . . . C(24) C 1.0458(9) 0.1611(9) 0.0741(7) 0.071(6) Uani 1.00 d . . . C(25) C 0.9101(9) 0.2148(9) 0.0326(7) 0.073(5) Uani 1.00 d . . . C(26) C 0.8644(8) 0.2901(10) 0.0151(8) 0.078(6) Uani 1.00 d . . . C(27) C 0.9205(8) 0.3704(8) 0.1229(7) 0.056(5) Uani 1.00 d . . . C(28) C 0.8890(8) 0.4132(7) 0.1859(7) 0.059(5) Uani 1.00 d . . . C(29) C 0.8458(8) 0.3874(7) 0.3078(7) 0.041(5) Uani 1.00 d . . . C(30) C 0.8216(8) 0.4610(7) 0.3204(7) 0.049(5) Uani 1.00 d . . . C(31) C 0.8004(8) 0.4817(7) 0.3890(8) 0.057(5) Uani 1.00 d . . . C(32) C 0.8033(7) 0.4312(7) 0.4477(7) 0.043(4) Uani 1.00 d . . . C(33) C 0.8268(7) 0.3552(6) 0.4380(6) 0.028(4) Uani 1.00 d . . . C(34) C 0.8478(7) 0.3349(7) 0.3672(7) 0.029(4) Uani 1.00 d . . . C(35) C 0.8369(6) 0.2176(7) 0.2969(5) 0.025(3) Uani 1.00 d . . . C(36) C 0.8548(7) 0.1415(6) 0.2743(6) 0.022(3) Uani 1.00 d . . . C(37) C 0.8078(7) 0.1183(6) 0.2017(6) 0.034(4) Uani 1.00 d . . . C(38) C 0.8177(8) 0.0477(6) 0.1709(6) 0.035(4) Uani 1.00 d . . . C(39) C 0.8765(8) 0.0011(6) 0.2155(7) 0.042(4) Uani 1.00 d . . . C(40) C 0.9278(8) 0.0188(6) 0.2855(6) 0.033(4) Uani 1.00 d . . . C(41) C 0.9153(7) 0.0916(6) 0.3188(6) 0.024(4) Uani 1.00 d . . . C(42) C 0.7629(9) 0.0208(8) 0.0947(7) 0.056(5) Uani 1.00 d . . . C(43) C 0.6961(10) 0.0803(8) 0.0572(6) 0.087(6) Uani 1.00 d . . . C(44) C 0.8223(9) -0.0014(8) 0.0372(7) 0.078(6) Uani 1.00 d . . . C(45) C 0.7101(9) -0.0515(9) 0.1116(8) 0.096(6) Uani 1.00 d . . . C(46) C 0.9929(8) -0.0352(6) 0.3294(6) 0.036(4) Uani 1.00 d . . . H(1) H 0.9539 -0.0007 0.8100 0.0615 Uiso 1.00 calc . . . H(2) H 0.8737 0.0611 0.8042 0.0615 Uiso 1.00 calc . . . H(3) H 0.8662 0.1089 0.6166 0.0386 Uiso 1.00 calc . . . H(4) H 0.8360 0.1358 0.6924 0.0386 Uiso 1.00 calc . . . H(5) H 0.9715 0.2033 0.7844 0.0394 Uiso 1.00 calc . . . H(6) H 1.0889 0.3673 0.6840 0.0460 Uiso 1.00 calc . . . H(7) H 1.2046 0.3250 0.8139 0.1141 Uiso 1.00 calc . . . H(8) H 1.1542 0.3986 0.7851 0.1141 Uiso 1.00 calc . . . H(9) H 1.1842 0.3850 0.8735 0.1141 Uiso 1.00 calc . . . H(10) H 0.9944 0.4121 0.8104 0.1652 Uiso 1.00 calc . . . H(11) H 1.0456 0.4098 0.8947 0.1652 Uiso 1.00 calc . . . H(12) H 0.9676 0.3553 0.8700 0.1652 Uiso 1.00 calc . . . H(13) H 1.1128 0.2780 0.9373 0.1704 Uiso 1.00 calc . . . H(14) H 1.0382 0.2317 0.8882 0.1704 Uiso 1.00 calc . . . H(15) H 1.1330 0.2230 0.8731 0.1704 Uiso 1.00 calc . . . H(16) H 1.0650 0.3905 0.5530 0.0380 Uiso 1.00 calc . . . H(17) H 1.0519 0.4753 0.4555 0.0380 Uiso 1.00 calc . . . H(18) H 1.0988 0.5325 0.3649 0.0380 Uiso 1.00 calc . . . H(19) H 1.1464 0.4663 0.2619 0.0552 Uiso 1.00 calc . . . H(20) H 1.1274 0.3353 0.2467 0.0458 Uiso 1.00 calc . . . H(21) H 1.1312 0.1529 0.3642 0.0442 Uiso 1.00 calc . . . H(22) H 1.1791 0.2211 0.3340 0.0442 Uiso 1.00 calc . . . H(23) H 1.1437 0.1148 0.2472 0.0637 Uiso 1.00 calc . . . H(24) H 1.0500 0.1479 0.2332 0.0637 Uiso 1.00 calc . . . H(25) H 1.1652 0.1320 0.1097 0.0380 Uiso 1.00 calc . . . H(26) H 1.1702 0.2146 0.0922 0.0380 Uiso 1.00 calc . . . H(27) H 1.0503 0.1372 0.0263 0.0826 Uiso 1.00 calc . . . H(28) H 1.0157 0.1274 0.1039 0.0826 Uiso 1.00 calc . . . H(29) H 0.9049 0.1869 -0.0142 0.0900 Uiso 1.00 calc . . . H(30) H 0.8857 0.1884 0.0701 0.0900 Uiso 1.00 calc . . . H(31) H 0.8981 0.3224 -0.0109 0.0963 Uiso 1.00 calc . . . H(32) H 0.8093 0.2811 -0.0164 0.0963 Uiso 1.00 calc . . . H(33) H 0.9648 0.3362 0.1440 0.0674 Uiso 1.00 calc . . . H(34) H 0.9422 0.4049 0.0885 0.0674 Uiso 1.00 calc . . . H(35) H 0.8373 0.4400 0.1641 0.0726 Uiso 1.00 calc . . . H(36) H 0.9322 0.4477 0.2079 0.0726 Uiso 1.00 calc . . . H(37) H 0.8101 0.5013 0.2790 0.0380 Uiso 1.00 calc . . . H(38) H 0.7847 0.5337 0.3971 0.0676 Uiso 1.00 calc . . . H(39) H 0.7888 0.4466 0.4964 0.0520 Uiso 1.00 calc . . . H(40) H 0.8128 0.3187 0.4805 0.0380 Uiso 1.00 calc . . . H(41) H 0.7920 0.2435 0.2643 0.0300 Uiso 1.00 calc . . . H(42) H 0.7680 0.1535 0.1741 0.0416 Uiso 1.00 calc . . . H(43) H 0.8834 -0.0483 0.1961 0.0544 Uiso 1.00 calc . . . H(44) H 0.6650 0.1002 0.0946 0.1079 Uiso 1.00 calc . . . H(45) H 0.7252 0.1210 0.0356 0.1079 Uiso 1.00 calc . . . H(46) H 0.6565 0.0569 0.0163 0.1079 Uiso 1.00 calc . . . H(47) H 0.8551 0.0417 0.0263 0.0929 Uiso 1.00 calc . . . H(48) H 0.7875 -0.0191 -0.0091 0.0929 Uiso 1.00 calc . . . H(49) H 0.8610 -0.0405 0.0591 0.0929 Uiso 1.00 calc . . . H(50) H 0.6714 -0.0643 0.0650 0.1198 Uiso 1.00 calc . . . H(51) H 0.7492 -0.0923 0.1260 0.1198 Uiso 1.00 calc . . . H(52) H 0.6786 -0.0404 0.1514 0.1198 Uiso 1.00 calc . . . H(53) H 0.9646 -0.0822 0.3469 0.0380 Uiso 1.00 calc . . . H(54) H 1.0162 -0.0165 0.3829 0.0380 Uiso 1.00 calc . . . H(55) H 1.2234 0.2632 0.6242 0.0380 Uiso 1.00 calc . . . H(56) H 1.2715 0.1933 0.5842 0.0380 Uiso 1.00 calc . . . H(57) H 0.8344 0.1341 0.4851 0.0412 Uiso 1.00 calc . . . H(58) H 0.7360 0.1087 0.4469 0.0412 Uiso 1.00 calc . . . H(59) H 0.8310 0.0239 0.4785 0.0412 Uiso 1.00 calc . . . H(60) H 0.9204 0.0365 0.4467 0.0412 Uiso 1.00 calc . . . H(61) H 1.0947 0.1119 0.4855 0.0412 Uiso 1.00 calc . . . H(62) H 1.1617 0.1832 0.5556 0.0412 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 Ni 0.0309(10) 0.0245(8) 0.0245(7) -0.002(1) 0.0016(7) 0.0003(9) O(1) 0.040(5) 0.022(4) 0.032(4) -0.006(4) -0.001(4) -0.005(4) O(2) 0.028(6) 0.024(5) 0.036(5) -0.001(4) 0.007(4) -0.007(4) O(3) 0.052(6) 0.060(6) 0.039(5) -0.014(6) 0.016(4) -0.015(5) O(4) 0.062(8) 0.071(8) 0.057(6) 0.024(6) 0.007(6) 0.007(6) O(5) 0.057(7) 0.086(8) 0.035(5) 0.018(6) 0.008(5) 0.001(5) O(6) 0.055(7) 0.031(5) 0.053(6) 0.007(5) 0.011(5) 0.015(5) O(7) 0.038(5) 0.020(4) 0.029(4) 0.005(4) -0.001(4) 0.004(4) O(8) 0.051(6) 0.023(4) 0.044(5) 0.009(4) 0.009(4) 0.001(4) O(9) 0.08(1) 0.42(3) 0.58(3) -0.10(1) 0.15(1) -0.41(2) O(10) 0.040(6) 0.105(9) 0.097(7) -0.036(6) -0.031(5) 0.049(6) O(11) 0.053(6) 0.027(5) 0.067(5) 0.007(4) 0.033(5) 0.020(4) N(1) 0.021(6) 0.032(6) 0.024(5) 0.003(5) 0.000(5) 0.002(5) N(2) 0.027(7) 0.034(6) 0.015(5) -0.005(5) 0.002(5) 0.011(5) C(1) 0.07(1) 0.032(8) 0.040(8) -0.004(7) 0.018(7) 0.007(6) C(2) 0.042(9) 0.019(7) 0.029(7) -0.002(6) -0.002(6) -0.008(6) C(3) 0.037(9) 0.030(8) 0.026(6) -0.004(7) 0.005(6) -0.009(6) C(4) 0.032(8) 0.030(8) 0.024(6) 0.012(7) 0.001(6) 0.004(6) C(5) 0.052(9) 0.024(8) 0.023(6) 0.009(7) 0.005(6) 0.007(6) C(6) 0.043(9) 0.028(7) 0.036(7) 0.003(8) 0.007(6) -0.016(8) C(7) 0.07(1) 0.022(7) 0.024(7) -0.016(7) 0.012(7) 0.004(6) C(8) 0.038(8) 0.023(7) 0.023(6) 0.009(7) -0.006(6) -0.004(6) C(9) 0.033(9) 0.013(7) 0.035(7) 0.000(6) 0.011(6) -0.010(6) C(10) 0.06(1) 0.047(9) 0.030(8) -0.004(8) -0.015(8) -0.010(7) C(11) 0.11(1) 0.13(2) 0.043(9) -0.07(1) -0.022(9) -0.014(9) C(12) 0.11(2) 0.18(2) 0.11(1) 0.06(1) -0.03(1) -0.12(1) C(13) 0.25(2) 0.09(1) 0.06(1) -0.07(1) -0.09(1) 0.038(10) C(14) 0.06(1) 0.019(7) 0.040(8) -0.017(7) 0.003(7) 0.005(6) C(15) 0.012(8) 0.047(8) 0.029(7) -0.004(7) 0.007(6) 0.015(7) C(16) 0.040(9) 0.022(7) 0.044(8) -0.005(7) 0.007(7) -0.009(7) C(17) 0.043(9) 0.023(7) 0.031(7) -0.004(6) 0.004(6) 0.002(6) C(18) 0.07(1) 0.036(8) 0.037(8) -0.010(8) 0.025(7) 0.022(7) C(19) 0.050(10) 0.036(8) 0.026(7) -0.003(7) 0.015(6) 0.005(7) C(20) 0.020(8) 0.034(8) 0.036(8) -0.008(7) -0.008(6) -0.004(7) C(21) 0.031(8) 0.046(9) 0.038(7) 0.004(7) 0.014(6) 0.016(7) C(22) 0.05(1) 0.046(9) 0.054(9) -0.007(8) 0.019(8) -0.005(8) C(23) 0.06(1) 0.07(1) 0.042(8) 0.016(8) 0.024(8) -0.012(8) C(24) 0.06(1) 0.11(1) 0.039(9) 0.01(1) -0.003(8) -0.004(9) C(25) 0.05(1) 0.11(1) 0.058(9) -0.01(1) -0.008(8) 0.00(1) C(26) 0.05(1) 0.10(1) 0.08(1) 0.04(1) 0.005(9) 0.04(1) C(27) 0.06(1) 0.07(1) 0.045(8) -0.002(9) 0.005(8) 0.011(8) C(28) 0.07(1) 0.06(1) 0.052(9) -0.012(9) 0.006(8) 0.015(8) C(29) 0.031(9) 0.045(10) 0.046(9) 0.000(8) 0.006(7) 0.003(8) C(30) 0.06(1) 0.023(8) 0.060(10) 0.022(7) 0.006(8) -0.001(7) C(31) 0.05(1) 0.044(10) 0.07(1) 0.004(8) -0.023(8) -0.023(9) C(32) 0.023(9) 0.050(9) 0.053(9) 0.018(7) -0.005(7) -0.030(8) C(33) 0.016(7) 0.039(8) 0.031(7) -0.001(6) 0.007(6) -0.014(6) C(34) 0.005(7) 0.025(7) 0.054(8) 0.010(6) -0.002(6) -0.015(7) C(35) 0.021(7) 0.026(7) 0.028(6) -0.009(7) 0.007(5) 0.007(6) C(36) 0.025(8) 0.018(6) 0.025(6) -0.008(6) 0.006(6) -0.007(6) C(37) 0.034(9) 0.037(8) 0.029(7) -0.004(7) 0.000(6) 0.009(6) C(38) 0.06(1) 0.027(8) 0.022(7) 0.004(7) 0.002(7) -0.007(6) C(39) 0.08(1) 0.015(7) 0.036(8) -0.012(7) 0.006(7) -0.012(6) C(40) 0.047(9) 0.023(7) 0.028(7) 0.012(7) 0.001(6) -0.003(6) C(41) 0.020(8) 0.028(7) 0.022(6) -0.004(6) 0.000(6) 0.009(6) C(42) 0.07(1) 0.052(10) 0.038(8) -0.008(9) -0.005(8) -0.012(8) C(43) 0.14(2) 0.08(1) 0.026(8) 0.02(1) -0.039(8) -0.007(8) C(44) 0.09(1) 0.10(1) 0.043(8) 0.00(1) 0.008(8) -0.021(9) C(45) 0.11(1) 0.10(1) 0.065(10) -0.03(1) -0.019(10) -0.035(10) C(46) 0.06(1) 0.021(7) 0.021(6) 0.003(7) 0.002(7) -0.003(6) #------------------------------------------------------------------------------ _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _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 Ni O(1) 2.026(6) . . yes Ni O(2) 2.254(7) . . yes Ni O(7) 1.982(7) . . yes Ni O(8) 2.150(7) . . yes Ni N(1) 2.023(8) . . yes Ni N(2) 2.070(8) . . yes O(1) C(9) 1.31(1) . . yes O(2) C(20) 1.38(1) . . yes O(2) C(21) 1.45(1) . . yes O(3) C(22) 1.43(1) . . yes O(3) C(23) 1.43(1) . . yes O(4) C(24) 1.41(1) . . yes O(4) C(25) 1.41(1) . . yes O(5) C(26) 1.40(1) . . yes O(5) C(27) 1.42(1) . . yes O(6) C(28) 1.41(1) . . yes O(6) C(29) 1.38(1) . . yes O(7) C(41) 1.303(10) . . yes N(1) C(14) 1.30(1) . . yes N(1) C(15) 1.42(1) . . yes N(2) C(34) 1.49(1) . . yes N(2) C(35) 1.31(1) . . yes C(1) C(2) 1.34(1) . . yes C(2) C(3) 1.49(1) . . yes C(2) C(46) 1.51(1) . 3_756 yes C(3) C(4) 1.53(1) . . yes C(4) C(5) 1.37(1) . . yes C(4) C(9) 1.43(1) . . yes C(5) C(6) 1.40(1) . . yes C(6) C(7) 1.36(1) . . yes C(6) C(10) 1.57(1) . . yes C(7) C(8) 1.41(1) . . yes C(8) C(9) 1.42(1) . . yes C(8) C(14) 1.43(1) . . yes C(10) C(11) 1.53(2) . . yes C(10) C(12) 1.51(2) . . yes C(10) C(13) 1.49(2) . . yes C(15) C(16) 1.37(1) . . yes C(15) C(20) 1.42(1) . . yes C(16) C(17) 1.35(1) . . yes C(17) C(18) 1.35(1) . . yes C(18) C(19) 1.38(1) . . yes C(19) C(20) 1.38(1) . . yes C(21) C(22) 1.50(1) . . yes C(23) C(24) 1.50(2) . . yes C(25) C(26) 1.51(2) . . yes C(27) C(28) 1.48(2) . . yes C(29) C(30) 1.38(1) . . yes C(29) C(34) 1.38(1) . . yes C(30) C(31) 1.35(1) . . yes C(31) C(32) 1.35(2) . . yes C(32) C(33) 1.40(1) . . yes C(33) C(34) 1.38(1) . . yes C(35) C(36) 1.44(1) . . yes C(36) C(37) 1.41(1) . . yes C(36) C(41) 1.42(1) . . yes C(37) C(38) 1.37(1) . . yes C(38) C(39) 1.37(1) . . yes C(38) C(42) 1.53(1) . . yes C(39) C(40) 1.38(1) . . yes C(40) C(41) 1.43(1) . . yes C(40) C(46) 1.50(1) . . yes C(42) C(43) 1.54(2) . . yes C(42) C(44) 1.53(2) . . yes C(42) C(45) 1.57(2) . . yes #------------------------------------------------------------------------------ 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) Ni O(2) 165.2(3) . 1_555 1_555 yes O(1) Ni O(7) 102.9(3) . 1_555 1_555 yes O(1) Ni O(8) 89.1(3) . 1_555 1_555 yes O(1) Ni N(1) 90.1(3) . 1_555 1_555 yes O(1) Ni N(2) 98.8(3) . 1_555 1_555 yes O(2) Ni O(7) 91.4(3) . 1_555 1_555 yes O(2) Ni O(8) 88.3(3) . 1_555 1_555 yes O(2) Ni N(1) 75.3(3) . 1_555 1_555 yes O(2) Ni N(2) 85.1(3) . 1_555 1_555 yes O(7) Ni O(8) 83.7(3) . 1_555 1_555 yes O(7) Ni N(1) 165.7(3) . 1_555 1_555 yes O(7) Ni N(2) 90.4(3) . 1_555 1_555 yes O(8) Ni N(1) 90.5(3) . 1_555 1_555 yes O(8) Ni N(2) 171.0(3) . 1_555 1_555 yes N(1) Ni N(2) 93.6(3) . 1_555 1_555 yes Ni O(1) C(9) 122.6(6) . 1_555 1_555 yes Ni O(2) C(20) 112.6(7) . 1_555 1_555 yes Ni O(2) C(21) 118.8(6) . 1_555 1_555 yes C(20) O(2) C(21) 116.9(9) . 1_555 1_555 yes C(22) O(3) C(23) 110.8(9) . 1_555 1_555 yes C(24) O(4) C(25) 110(1) . 1_555 1_555 yes C(26) O(5) C(27) 115(1) . 1_555 1_555 yes C(28) O(6) C(29) 117.4(10) . 1_555 1_555 yes Ni O(7) C(41) 128.2(7) . 1_555 1_555 yes Ni N(1) C(14) 122.4(7) . 1_555 1_555 yes Ni N(1) C(15) 117.0(7) . 1_555 1_555 yes C(14) N(1) C(15) 120.0(9) . 1_555 1_555 yes Ni N(2) C(34) 119.6(7) . 1_555 1_555 yes Ni N(2) C(35) 122.7(8) . 1_555 1_555 yes C(34) N(2) C(35) 117.2(10) . 1_555 1_555 yes C(1) C(2) C(3) 121(1) . 1_555 1_555 yes C(1) C(2) C(46) 127(1) . 1_555 3_756 yes C(3) C(2) C(46) 111.2(9) . 1_555 3_756 yes C(2) C(3) C(4) 110.2(9) . 1_555 1_555 yes C(3) C(4) C(5) 119.1(9) . 1_555 1_555 yes C(3) C(4) C(9) 122.9(9) . 1_555 1_555 yes C(5) C(4) C(9) 117(1) . 1_555 1_555 yes C(4) C(5) C(6) 125.4(10) . 1_555 1_555 yes C(5) C(6) C(7) 116.3(10) . 1_555 1_555 yes C(5) C(6) C(10) 121(1) . 1_555 1_555 yes C(7) C(6) C(10) 122(1) . 1_555 1_555 yes C(6) C(7) C(8) 122(1) . 1_555 1_555 yes C(7) C(8) C(9) 120.3(10) . 1_555 1_555 yes C(7) C(8) C(14) 114(1) . 1_555 1_555 yes C(9) C(8) C(14) 124.7(10) . 1_555 1_555 yes O(1) C(9) C(4) 119.2(10) . 1_555 1_555 yes O(1) C(9) C(8) 122.9(9) . 1_555 1_555 yes C(4) C(9) C(8) 117.9(10) . 1_555 1_555 yes C(6) C(10) C(11) 110(1) . 1_555 1_555 yes C(6) C(10) C(12) 108(1) . 1_555 1_555 yes C(6) C(10) C(13) 111(1) . 1_555 1_555 yes C(11) C(10) C(12) 108(1) . 1_555 1_555 yes C(11) C(10) C(13) 108(1) . 1_555 1_555 yes C(12) C(10) C(13) 109(1) . 1_555 1_555 yes N(1) C(14) C(8) 126(1) . 1_555 1_555 yes N(1) C(15) C(16) 125(1) . 1_555 1_555 yes N(1) C(15) C(20) 115(1) . 1_555 1_555 yes C(16) C(15) C(20) 118(1) . 1_555 1_555 yes C(15) C(16) C(17) 119(1) . 1_555 1_555 yes C(16) C(17) C(18) 121(1) . 1_555 1_555 yes C(17) C(18) C(19) 121(1) . 1_555 1_555 yes C(18) C(19) C(20) 117(1) . 1_555 1_555 yes O(2) C(20) C(15) 114(1) . 1_555 1_555 yes O(2) C(20) C(19) 124(1) . 1_555 1_555 yes C(15) C(20) C(19) 120(1) . 1_555 1_555 yes O(2) C(21) C(22) 115.1(9) . 1_555 1_555 yes O(3) C(22) C(21) 109.8(9) . 1_555 1_555 yes O(3) C(23) C(24) 115.5(10) . 1_555 1_555 yes O(4) C(24) C(23) 108(1) . 1_555 1_555 yes O(4) C(25) C(26) 107(1) . 1_555 1_555 yes O(5) C(26) C(25) 114(1) . 1_555 1_555 yes O(5) C(27) C(28) 107(1) . 1_555 1_555 yes O(6) C(28) C(27) 107(1) . 1_555 1_555 yes O(6) C(29) C(30) 126(1) . 1_555 1_555 yes O(6) C(29) C(34) 115(1) . 1_555 1_555 yes C(30) C(29) C(34) 118(1) . 1_555 1_555 yes C(29) C(30) C(31) 120(1) . 1_555 1_555 yes C(30) C(31) C(32) 121(1) . 1_555 1_555 yes C(31) C(32) C(33) 120(1) . 1_555 1_555 yes C(32) C(33) C(34) 117(1) . 1_555 1_555 yes N(2) C(34) C(29) 121(1) . 1_555 1_555 yes N(2) C(34) C(33) 116(1) . 1_555 1_555 yes C(29) C(34) C(33) 121(1) . 1_555 1_555 yes N(2) C(35) C(36) 127(1) . 1_555 1_555 yes C(35) C(36) C(37) 114.9(10) . 1_555 1_555 yes C(35) C(36) C(41) 124.6(9) . 1_555 1_555 yes C(37) C(36) C(41) 120.6(10) . 1_555 1_555 yes C(36) C(37) C(38) 122(1) . 1_555 1_555 yes C(37) C(38) C(39) 115(1) . 1_555 1_555 yes C(37) C(38) C(42) 122(1) . 1_555 1_555 yes C(39) C(38) C(42) 122(1) . 1_555 1_555 yes C(38) C(39) C(40) 126(1) . 1_555 1_555 yes C(39) C(40) C(41) 117(1) . 1_555 1_555 yes C(39) C(40) C(46) 123(1) . 1_555 1_555 yes C(41) C(40) C(46) 119.0(9) . 1_555 1_555 yes O(7) C(41) C(36) 123.2(10) . 1_555 1_555 yes O(7) C(41) C(40) 119.8(10) . 1_555 1_555 yes C(36) C(41) C(40) 117.0(10) . 1_555 1_555 yes C(38) C(42) C(43) 113(1) . 1_555 1_555 yes C(38) C(42) C(44) 109(1) . 1_555 1_555 yes C(38) C(42) C(45) 108(1) . 1_555 1_555 yes C(43) C(42) C(44) 109(1) . 1_555 1_555 yes C(43) C(42) C(45) 106(1) . 1_555 1_555 yes C(44) C(42) C(45) 108(1) . 1_555 1_555 yes C(2) C(46) C(40) 116.4(9) . 3_756 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 Ni O(1) C(9) C(4) -151.0(7) 1_555 1_555 1_555 1_555 yes Ni O(1) C(9) C(8) 29(1) 1_555 1_555 1_555 1_555 yes Ni O(2) C(20) C(15) 9(1) 1_555 1_555 1_555 1_555 yes Ni O(2) C(20) C(19) -167.0(9) 1_555 1_555 1_555 1_555 yes Ni O(2) C(21) C(22) 113.8(8) 1_555 1_555 1_555 1_555 yes Ni O(7) C(41) C(36) -20(1) 1_555 1_555 1_555 1_555 yes Ni O(7) C(41) C(40) 161.2(7) 1_555 1_555 1_555 1_555 yes Ni N(1) C(14) C(8) -10(1) 1_555 1_555 1_555 1_555 yes Ni N(1) C(15) C(16) 157.2(10) 1_555 1_555 1_555 1_555 yes Ni N(1) C(15) C(20) -21(1) 1_555 1_555 1_555 1_555 yes Ni N(2) C(34) C(29) 121(1) 1_555 1_555 1_555 1_555 yes Ni N(2) C(34) C(33) -56(1) 1_555 1_555 1_555 1_555 yes Ni N(2) C(35) C(36) 4(1) 1_555 1_555 1_555 1_555 yes O(1) Ni O(2) C(20) -26(1) 1_555 1_555 1_555 1_555 yes O(1) Ni O(2) C(21) 115(1) 1_555 1_555 1_555 1_555 yes O(1) Ni O(7) C(41) 120.7(8) 1_555 1_555 1_555 1_555 yes O(1) Ni N(1) C(14) 25.2(9) 1_555 1_555 1_555 1_555 yes O(1) Ni N(1) C(15) -163.1(7) 1_555 1_555 1_555 1_555 yes O(1) Ni N(2) C(34) 71.8(8) 1_555 1_555 1_555 1_555 yes O(1) Ni N(2) C(35) -116.3(7) 1_555 1_555 1_555 1_555 yes O(1) C(9) C(4) C(3) 3(1) 1_555 1_555 1_555 1_555 yes O(1) C(9) C(4) C(5) 178.2(10) 1_555 1_555 1_555 1_555 yes O(1) C(9) C(8) C(7) -179(1) 1_555 1_555 1_555 1_555 yes O(1) C(9) C(8) C(14) -3(1) 1_555 1_555 1_555 1_555 yes O(2) Ni O(1) C(9) -24(1) 1_555 1_555 1_555 1_555 yes O(2) Ni O(7) C(41) -63.5(8) 1_555 1_555 1_555 1_555 yes O(2) Ni N(1) C(14) -152.0(10) 1_555 1_555 1_555 1_555 yes O(2) Ni N(1) C(15) 19.7(7) 1_555 1_555 1_555 1_555 yes O(2) Ni N(2) C(34) -93.8(7) 1_555 1_555 1_555 1_555 yes O(2) Ni N(2) C(35) 78.2(7) 1_555 1_555 1_555 1_555 yes O(2) C(20) C(15) N(1) 6(1) 1_555 1_555 1_555 1_555 yes O(2) C(20) C(15) C(16) -172.6(10) 1_555 1_555 1_555 1_555 yes O(2) C(20) C(19) C(18) 176(1) 1_555 1_555 1_555 1_555 yes O(2) C(21) C(22) O(3) 80(1) 1_555 1_555 1_555 1_555 yes O(3) C(23) C(24) O(4) 59(1) 1_555 1_555 1_555 1_555 yes O(4) C(25) C(26) O(5) -76(1) 1_555 1_555 1_555 1_555 yes O(5) C(27) C(28) O(6) 70(1) 1_555 1_555 1_555 1_555 yes O(6) C(29) C(30) C(31) -178(1) 1_555 1_555 1_555 1_555 yes O(6) C(29) C(34) N(2) 0(1) 1_555 1_555 1_555 1_555 yes O(6) C(29) C(34) C(33) 178.0(10) 1_555 1_555 1_555 1_555 yes O(7) Ni O(1) C(9) 138.8(8) 1_555 1_555 1_555 1_555 yes O(7) Ni O(2) C(20) 169.4(7) 1_555 1_555 1_555 1_555 yes O(7) Ni O(2) C(21) -48.5(7) 1_555 1_555 1_555 1_555 yes O(7) Ni N(1) C(14) -129(1) 1_555 1_555 1_555 1_555 yes O(7) Ni N(1) C(15) 41(1) 1_555 1_555 1_555 1_555 yes O(7) Ni N(2) C(34) 174.8(7) 1_555 1_555 1_555 1_555 yes O(7) Ni N(2) C(35) -13.2(8) 1_555 1_555 1_555 1_555 yes O(7) C(41) C(36) C(35) 4(1) 1_555 1_555 1_555 1_555 yes O(7) C(41) C(36) C(37) -176.5(9) 1_555 1_555 1_555 1_555 yes O(7) C(41) C(40) C(39) 174.5(10) 1_555 1_555 1_555 1_555 yes O(7) C(41) C(40) C(46) -3(1) 1_555 1_555 1_555 1_555 yes O(8) Ni O(1) C(9) 55.5(8) 1_555 1_555 1_555 1_555 yes O(8) Ni O(2) C(20) -106.9(7) 1_555 1_555 1_555 1_555 yes O(8) Ni O(2) C(21) 35.2(7) 1_555 1_555 1_555 1_555 yes O(8) Ni O(7) C(41) -151.6(8) 1_555 1_555 1_555 1_555 yes O(8) Ni N(1) C(14) -64.0(9) 1_555 1_555 1_555 1_555 yes O(8) Ni N(1) C(15) 107.8(7) 1_555 1_555 1_555 1_555 yes O(8) Ni N(2) C(34) -136(1) 1_555 1_555 1_555 1_555 yes O(8) Ni N(2) C(35) 35(2) 1_555 1_555 1_555 1_555 yes N(1) Ni O(1) C(9) -35.0(8) 1_555 1_555 1_555 1_555 yes N(1) Ni O(2) C(20) -15.9(7) 1_555 1_555 1_555 1_555 yes N(1) Ni O(2) C(21) 126.2(7) 1_555 1_555 1_555 1_555 yes N(1) Ni O(7) C(41) -84(1) 1_555 1_555 1_555 1_555 yes N(1) Ni N(2) C(34) -18.9(8) 1_555 1_555 1_555 1_555 yes N(1) Ni N(2) C(35) 153.1(7) 1_555 1_555 1_555 1_555 yes N(1) C(14) C(8) C(7) 168(1) 1_555 1_555 1_555 1_555 yes N(1) C(14) C(8) C(9) -7(1) 1_555 1_555 1_555 1_555 yes N(1) C(15) C(16) C(17) 176(1) 1_555 1_555 1_555 1_555 yes N(1) C(15) C(20) C(19) -176.9(10) 1_555 1_555 1_555 1_555 yes N(2) Ni O(1) C(9) -128.7(8) 1_555 1_555 1_555 1_555 yes N(2) Ni O(2) C(20) 79.1(7) 1_555 1_555 1_555 1_555 yes N(2) Ni O(2) C(21) -138.8(7) 1_555 1_555 1_555 1_555 yes N(2) Ni O(7) C(41) 21.6(8) 1_555 1_555 1_555 1_555 yes N(2) Ni N(1) C(14) 124.0(9) 1_555 1_555 1_555 1_555 yes N(2) Ni N(1) C(15) -64.2(7) 1_555 1_555 1_555 1_555 yes N(2) C(34) C(29) C(30) -178(1) 1_555 1_555 1_555 1_555 yes N(2) C(34) C(33) C(32) 178.5(10) 1_555 1_555 1_555 1_555 yes N(2) C(35) C(36) C(37) -175.7(9) 1_555 1_555 1_555 1_555 yes N(2) C(35) C(36) C(41) 3(1) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) 110(1) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(46) C(40) -9(1) 1_555 1_555 3_756 3_756 yes C(2) C(3) C(4) C(5) -54(1) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(9) 120(1) 1_555 1_555 1_555 1_555 yes C(2) C(46) C(40) C(39) -58(1) 1_555 3_756 3_756 3_756 yes C(2) C(46) C(40) C(41) 124(1) 1_555 3_756 3_756 3_756 yes C(3) C(2) C(46) C(40) 171.5(9) 1_555 1_555 3_756 3_756 yes C(3) C(4) C(5) C(6) 177(1) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(9) C(8) -176.9(10) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(46) -69(1) 1_555 1_555 1_555 3_756 yes C(4) C(5) C(6) C(7) -1(1) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(10) 179(1) 1_555 1_555 1_555 1_555 yes C(4) C(9) C(8) C(7) 1(1) 1_555 1_555 1_555 1_555 yes C(4) C(9) C(8) C(14) 177(1) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(9) C(8) -2(1) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(8) 0(1) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(10) C(11) 151(1) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(10) C(12) -90(1) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(10) C(13) 30(1) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(4) C(9) 2(1) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(8) C(9) 0(1) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(8) C(14) -176(1) 1_555 1_555 1_555 1_555 yes C(7) C(6) C(10) C(11) -27(1) 1_555 1_555 1_555 1_555 yes C(7) C(6) C(10) C(12) 90(1) 1_555 1_555 1_555 1_555 yes C(7) C(6) C(10) C(13) -148(1) 1_555 1_555 1_555 1_555 yes C(8) C(7) C(6) C(10) 179(1) 1_555 1_555 1_555 1_555 yes C(8) C(14) N(1) C(15) 178(1) 1_555 1_555 1_555 1_555 yes C(14) N(1) C(15) C(16) -30(1) 1_555 1_555 1_555 1_555 yes C(14) N(1) C(15) C(20) 150(1) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) 1(1) 1_555 1_555 1_555 1_555 yes C(15) C(20) O(2) C(21) -133.3(10) 1_555 1_555 1_555 1_555 yes C(15) C(20) C(19) C(18) 0(1) 1_555 1_555 1_555 1_555 yes C(16) C(15) C(20) C(19) 4(1) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) 2(2) 1_555 1_555 1_555 1_555 yes C(17) C(16) C(15) C(20) -4(1) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(20) -3(2) 1_555 1_555 1_555 1_555 yes C(19) C(20) O(2) C(21) 50(1) 1_555 1_555 1_555 1_555 yes C(20) O(2) C(21) C(22) -105(1) 1_555 1_555 1_555 1_555 yes C(21) C(22) O(3) C(23) 170.1(9) 1_555 1_555 1_555 1_555 yes C(22) O(3) C(23) C(24) 72(1) 1_555 1_555 1_555 1_555 yes C(23) C(24) O(4) C(25) -167.3(10) 1_555 1_555 1_555 1_555 yes C(24) O(4) C(25) C(26) -177(1) 1_555 1_555 1_555 1_555 yes C(25) C(26) O(5) C(27) 79(1) 1_555 1_555 1_555 1_555 yes C(26) O(5) C(27) C(28) 175(1) 1_555 1_555 1_555 1_555 yes C(27) C(28) O(6) C(29) 176(1) 1_555 1_555 1_555 1_555 yes C(28) O(6) C(29) C(30) 12(1) 1_555 1_555 1_555 1_555 yes C(28) O(6) C(29) C(34) -166(1) 1_555 1_555 1_555 1_555 yes C(29) C(30) C(31) C(32) 0(2) 1_555 1_555 1_555 1_555 yes C(29) C(34) N(2) C(35) -50(1) 1_555 1_555 1_555 1_555 yes C(29) C(34) C(33) C(32) 0(1) 1_555 1_555 1_555 1_555 yes C(30) C(29) C(34) C(33) 0(1) 1_555 1_555 1_555 1_555 yes C(30) C(31) C(32) C(33) -1(2) 1_555 1_555 1_555 1_555 yes C(31) C(30) C(29) C(34) 0(2) 1_555 1_555 1_555 1_555 yes C(31) C(32) C(33) C(34) 0(1) 1_555 1_555 1_555 1_555 yes C(33) C(34) N(2) C(35) 130(1) 1_555 1_555 1_555 1_555 yes C(34) N(2) C(35) C(36) 176.8(10) 1_555 1_555 1_555 1_555 yes C(35) C(36) C(37) C(38) 179(1) 1_555 1_555 1_555 1_555 yes C(35) C(36) C(41) C(40) -177.1(9) 1_555 1_555 1_555 1_555 yes C(36) C(37) C(38) C(39) 0(1) 1_555 1_555 1_555 1_555 yes C(36) C(37) C(38) C(42) 176(1) 1_555 1_555 1_555 1_555 yes C(36) C(41) C(40) C(39) -4(1) 1_555 1_555 1_555 1_555 yes C(36) C(41) C(40) C(46) 178.4(9) 1_555 1_555 1_555 1_555 yes C(37) C(36) C(41) C(40) 1(1) 1_555 1_555 1_555 1_555 yes C(37) C(38) C(39) C(40) -2(1) 1_555 1_555 1_555 1_555 yes C(37) C(38) C(42) C(43) 0(1) 1_555 1_555 1_555 1_555 yes C(37) C(38) C(42) C(44) 122(1) 1_555 1_555 1_555 1_555 yes C(37) C(38) C(42) C(45) -119(1) 1_555 1_555 1_555 1_555 yes C(38) C(37) C(36) C(41) 0(1) 1_555 1_555 1_555 1_555 yes C(38) C(39) C(40) C(41) 4(1) 1_555 1_555 1_555 1_555 yes C(38) C(39) C(40) C(46) -177(1) 1_555 1_555 1_555 1_555 yes C(39) C(38) C(42) C(43) 175(1) 1_555 1_555 1_555 1_555 yes C(39) C(38) C(42) C(44) -61(1) 1_555 1_555 1_555 1_555 yes C(39) C(38) C(42) C(45) 56(1) 1_555 1_555 1_555 1_555 yes C(40) C(39) C(38) C(42) -178(1) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O(1) O(10) 2.722(10) . . ? O(3) C(35) 3.57(1) . 4_555 ? O(5) C(23) 3.52(1) . 4_455 ? O(7) O(11) 2.856(9) . . ? O(7) O(11) 3.590(9) . 3_756 ? O(8) O(11) 2.755(9) . 3_756 ? O(8) O(9) 2.88(1) . . ? O(10) O(11) 3.08(1) . . ? O(10) C(15) 3.30(1) . 4_455 ? O(10) C(3) 3.36(1) . . ? O(10) C(16) 3.44(1) . 4_455 ? O(10) C(20) 3.57(1) . 4_455 ? O(11) C(41) 3.34(1) . . ? O(11) C(46) 3.37(1) . . ? O(11) O(11) 3.49(1) . 3_756 ? O(11) C(40) 3.56(1) . . ? C(21) C(34) 3.44(2) . 4_555 ? C(21) C(33) 3.48(1) . 4_555 ? #------------------------------------------------------------------------------