# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_General #TrackingRef '13324_web_deposit_cif_file_0_YujiMikata_1345169473.TQDACHCIF.cif' _audit_creation_date 2012-05-31 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== data_TQDACH-110714 #TrackingRef '13324_web_deposit_cif_file_0_YujiMikata_1345169473.TQDACHCIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C46 H42 N6' _chemical_formula_moiety 'C46 H42 N6' _chemical_formula_weight 678.88 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 9.9529(18) _cell_length_b 13.236(3) _cell_length_c 13.693(3) _cell_angle_alpha 90.195(3) _cell_angle_beta 91.519(3) _cell_angle_gamma 93.871(3) _cell_volume 1799.0(6) _cell_formula_units_Z 2 _cell_measurement_reflns_used 4208 _cell_measurement_theta_min 3.01 _cell_measurement_theta_max 27.50 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description unknown _exptl_crystal_colour colorless _exptl_crystal_size_max 0.600 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.253 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 720.00 _exptl_absorpt_coefficient_mu 0.075 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.849 _exptl_absorpt_correction_T_max 0.993 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 14136 _diffrn_reflns_av_R_equivalents 0.0204 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.950 _diffrn_measured_fraction_theta_full 0.950 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 7831 _reflns_number_gt 6189 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0467 _refine_ls_wR_factor_ref 0.1193 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment refxyz _refine_ls_number_reflns 7831 _refine_ls_number_parameters 637 _refine_ls_goodness_of_fit_ref 1.134 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0459P)^2^+0.1220P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 0.150 _refine_diff_density_min -0.250 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group N1 N 0.69692(11) 0.26508(9) 0.91343(8) 0.0281(3) Uani 1.0 2 d . . . N2 N 0.81491(11) 0.40445(9) 0.77743(8) 0.0270(3) Uani 1.0 2 d . . . N3 N 0.44773(11) 0.09692(8) 0.81884(8) 0.0268(3) Uani 1.0 2 d . . . N4 N 0.91950(11) 0.19019(9) 1.08782(9) 0.0317(3) Uani 1.0 2 d . . . N5 N 0.56591(11) 0.52418(9) 0.68551(8) 0.0283(3) Uani 1.0 2 d . . . N6 N 0.94283(11) 0.28172(9) 0.64238(9) 0.0304(3) Uani 1.0 2 d . . . C1 C 0.74182(13) 0.36683(10) 0.94915(10) 0.0276(3) Uani 1.0 2 d . . . C2 C 0.75684(13) 0.44493(10) 0.86640(10) 0.0264(3) Uani 1.0 2 d . . . C3 C 0.83008(15) 0.54187(11) 0.90906(11) 0.0316(3) Uani 1.0 2 d . . . C4 C 0.74881(16) 0.58692(12) 0.98909(11) 0.0360(4) Uani 1.0 2 d . . . C5 C 0.71650(17) 0.50998(12) 1.06905(11) 0.0373(4) Uani 1.0 2 d . . . C6 C 0.65310(15) 0.41046(11) 1.02692(11) 0.0325(4) Uani 1.0 2 d . . . C7 C 0.56058(14) 0.25663(11) 0.87055(11) 0.0301(3) Uani 1.0 2 d . . . C8 C 0.54544(13) 0.16674(10) 0.80248(10) 0.0274(3) Uani 1.0 2 d . . . C9 C 0.63564(14) 0.16149(11) 0.72408(11) 0.0316(3) Uani 1.0 2 d . . . C10 C 0.61945(14) 0.08263(11) 0.66023(11) 0.0320(4) Uani 1.0 2 d . . . C11 C 0.49509(15) -0.08181(12) 0.61469(11) 0.0333(4) Uani 1.0 2 d . . . C12 C 0.39765(15) -0.15572(12) 0.63550(11) 0.0367(4) Uani 1.0 2 d . . . C13 C 0.31501(14) -0.14540(11) 0.71692(11) 0.0336(4) Uani 1.0 2 d . . . C14 C 0.33127(13) -0.06113(11) 0.77520(10) 0.0293(3) Uani 1.0 2 d . . . C15 C 0.43299(13) 0.01541(10) 0.75626(9) 0.0255(3) Uani 1.0 2 d . . . C16 C 0.51642(13) 0.00513(11) 0.67508(10) 0.0291(3) Uani 1.0 2 d . . . C17 C 0.71587(14) 0.18633(11) 0.98688(11) 0.0329(4) Uani 1.0 2 d . . . C18 C 0.86311(14) 0.16876(10) 1.00128(10) 0.0301(3) Uani 1.0 2 d . . . C19 C 0.93421(16) 0.13028(11) 0.92247(12) 0.0361(4) Uani 1.0 2 d . . . C20 C 1.06691(17) 0.11350(12) 0.93544(12) 0.0397(4) Uani 1.0 2 d . . . C21 C 1.27095(16) 0.12395(13) 1.04524(15) 0.0469(5) Uani 1.0 2 d . . . C22 C 1.32795(18) 0.14968(15) 1.13419(16) 0.0566(6) Uani 1.0 2 d . . . C23 C 1.25047(18) 0.18840(16) 1.20844(15) 0.0554(5) Uani 1.0 2 d . . . C24 C 1.11624(17) 0.20034(14) 1.19238(13) 0.0442(4) Uani 1.0 2 d . . . C25 C 1.05437(14) 0.17480(11) 1.10106(11) 0.0335(4) Uani 1.0 2 d . . . C26 C 1.13217(14) 0.13616(11) 1.02632(12) 0.0359(4) Uani 1.0 2 d . . . C27 C 0.79304(14) 0.47006(11) 0.69255(10) 0.0292(3) Uani 1.0 2 d . . . C28 C 0.64867(13) 0.45755(10) 0.65598(9) 0.0264(3) Uani 1.0 2 d . . . C29 C 0.60757(15) 0.37542(11) 0.59262(10) 0.0297(3) Uani 1.0 2 d . . . C30 C 0.47788(16) 0.36485(11) 0.55837(11) 0.0348(4) Uani 1.0 2 d . . . C31 C 0.24863(16) 0.43140(13) 0.55567(12) 0.0407(4) Uani 1.0 2 d . . . C32 C 0.16501(16) 0.50099(14) 0.58863(13) 0.0466(5) Uani 1.0 2 d . . . C33 C 0.21290(16) 0.57681(14) 0.65501(13) 0.0441(4) Uani 1.0 2 d . . . C34 C 0.34459(15) 0.58341(13) 0.68656(11) 0.0375(4) Uani 1.0 2 d . . . C35 C 0.43377(14) 0.51295(11) 0.65300(10) 0.0293(3) Uani 1.0 2 d . . . C36 C 0.38552(14) 0.43490(11) 0.58780(10) 0.0312(3) Uani 1.0 2 d . . . C37 C 0.95568(14) 0.38441(12) 0.79213(11) 0.0305(3) Uani 1.0 2 d . . . C38 C 1.01103(13) 0.31000(11) 0.72261(10) 0.0290(3) Uani 1.0 2 d . . . C39 C 1.13934(15) 0.27547(12) 0.74726(11) 0.0343(4) Uani 1.0 2 d . . . C40 C 1.19618(15) 0.20981(12) 0.68723(12) 0.0371(4) Uani 1.0 2 d . . . C41 C 1.18102(16) 0.11267(13) 0.53108(13) 0.0431(4) Uani 1.0 2 d . . . C42 C 1.11282(17) 0.08813(14) 0.44542(13) 0.0457(4) Uani 1.0 2 d . . . C43 C 0.98674(17) 0.12685(13) 0.42593(12) 0.0427(4) Uani 1.0 2 d . . . C44 C 0.93200(15) 0.18947(12) 0.49126(11) 0.0363(4) Uani 1.0 2 d . . . C45 C 1.00104(14) 0.21694(11) 0.57998(11) 0.0311(3) Uani 1.0 2 d . . . C46 C 1.12772(14) 0.17823(11) 0.59955(11) 0.0335(4) Uani 1.0 2 d . . . H1 H 0.8365(15) 0.3599(11) 0.9817(10) 0.028(4) Uiso 1.0 2 d . . . H2 H 0.6646(14) 0.4643(10) 0.8458(10) 0.022(4) Uiso 1.0 2 d . . . H3 H 0.9230(16) 0.5264(11) 0.9364(11) 0.032(4) Uiso 1.0 2 d . . . H4 H 0.8460(15) 0.5919(12) 0.8551(11) 0.032(4) Uiso 1.0 2 d . . . H5 H 0.6620(16) 0.6091(12) 0.9580(12) 0.037(5) Uiso 1.0 2 d . . . H6 H 0.7998(16) 0.6503(13) 1.0183(12) 0.044(5) Uiso 1.0 2 d . . . H7 H 0.8030(17) 0.4948(12) 1.1058(12) 0.040(5) Uiso 1.0 2 d . . . H8 H 0.6515(18) 0.5389(13) 1.1191(13) 0.050(5) Uiso 1.0 2 d . . . H9 H 0.6396(17) 0.3596(13) 1.0824(13) 0.045(5) Uiso 1.0 2 d . . . H10 H 0.5626(17) 0.4197(12) 0.9937(12) 0.037(5) Uiso 1.0 2 d . . . H11 H 0.5475(15) 0.3162(12) 0.8326(11) 0.035(5) Uiso 1.0 2 d . . . H12 H 0.4851(16) 0.2493(12) 0.9230(12) 0.038(5) Uiso 1.0 2 d . . . H13 H 0.7061(16) 0.2168(12) 0.7182(12) 0.040(5) Uiso 1.0 2 d . . . H14 H 0.6771(16) 0.0773(12) 0.6018(12) 0.041(5) Uiso 1.0 2 d . . . H15 H 0.5546(16) -0.0886(12) 0.5580(12) 0.039(5) Uiso 1.0 2 d . . . H16 H 0.3864(16) -0.2188(13) 0.5941(12) 0.044(5) Uiso 1.0 2 d . . . H17 H 0.2442(16) -0.1993(12) 0.7310(12) 0.040(5) Uiso 1.0 2 d . . . H18 H 0.2724(15) -0.0525(11) 0.8327(11) 0.032(4) Uiso 1.0 2 d . . . H19 H 0.6762(15) 0.2036(12) 1.0542(12) 0.035(4) Uiso 1.0 2 d . . . H20 H 0.6655(16) 0.1220(12) 0.9601(12) 0.038(5) Uiso 1.0 2 d . . . H21 H 0.8834(16) 0.1164(12) 0.8594(12) 0.038(5) Uiso 1.0 2 d . . . H22 H 1.1161(18) 0.0853(14) 0.8820(13) 0.052(5) Uiso 1.0 2 d . . . H23 H 1.324(2) 0.0956(15) 0.9900(14) 0.065(6) Uiso 1.0 2 d . . . H24 H 1.428(2) 0.1408(14) 1.1477(14) 0.063(6) Uiso 1.0 2 d . . . H25 H 1.294(2) 0.2093(16) 1.2750(16) 0.075(7) Uiso 1.0 2 d . . . H26 H 1.0613(18) 0.2289(14) 1.2442(13) 0.052(5) Uiso 1.0 2 d . . . H27 H 0.8158(15) 0.5458(12) 0.7080(11) 0.030(4) Uiso 1.0 2 d . . . H28 H 0.8517(15) 0.4479(11) 0.6392(11) 0.031(4) Uiso 1.0 2 d . . . H29 H 0.6765(15) 0.3284(12) 0.5749(11) 0.033(4) Uiso 1.0 2 d . . . H30 H 0.4481(16) 0.3083(13) 0.5111(12) 0.041(5) Uiso 1.0 2 d . . . H31 H 0.2185(16) 0.3759(12) 0.5081(12) 0.037(5) Uiso 1.0 2 d . . . H32 H 0.0688(18) 0.4970(13) 0.5651(13) 0.051(5) Uiso 1.0 2 d . . . H33 H 0.1475(19) 0.6264(14) 0.6802(13) 0.057(6) Uiso 1.0 2 d . . . H34 H 0.3833(17) 0.6392(13) 0.7320(13) 0.049(5) Uiso 1.0 2 d . . . H35 H 0.9684(14) 0.3563(11) 0.8612(11) 0.031(4) Uiso 1.0 2 d . . . H36 H 1.0163(17) 0.4502(13) 0.7908(12) 0.042(5) Uiso 1.0 2 d . . . H37 H 1.1878(16) 0.3004(13) 0.8083(13) 0.042(5) Uiso 1.0 2 d . . . H38 H 1.2862(19) 0.1838(14) 0.7044(13) 0.055(6) Uiso 1.0 2 d . . . H39 H 1.2681(18) 0.0845(13) 0.5484(12) 0.047(5) Uiso 1.0 2 d . . . H40 H 1.1489(19) 0.0414(15) 0.3963(14) 0.066(6) Uiso 1.0 2 d . . . H41 H 0.9358(17) 0.1089(13) 0.3633(13) 0.045(5) Uiso 1.0 2 d . . . H42 H 0.8409(17) 0.2151(13) 0.4807(12) 0.047(5) Uiso 1.0 2 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 N1 0.0244(6) 0.0294(6) 0.0299(6) -0.0007(5) -0.0038(5) 0.0069(5) N2 0.0218(6) 0.0326(6) 0.0270(6) 0.0039(5) 0.0010(5) 0.0055(5) N3 0.0228(6) 0.0287(6) 0.0288(6) 0.0021(5) -0.0016(5) 0.0033(5) N4 0.0267(6) 0.0384(7) 0.0305(7) 0.0051(5) 0.0022(5) 0.0104(6) N5 0.0274(6) 0.0312(6) 0.0266(6) 0.0038(5) -0.0007(5) 0.0056(5) N6 0.0243(6) 0.0340(7) 0.0333(7) 0.0029(5) 0.0035(5) 0.0054(6) C1 0.0239(7) 0.0305(7) 0.0282(7) 0.0007(6) -0.0024(6) 0.0040(6) C2 0.0219(7) 0.0296(7) 0.0277(7) 0.0023(6) -0.0008(6) 0.0036(6) C3 0.0281(8) 0.0330(8) 0.0330(8) -0.0015(6) -0.0012(6) 0.0026(7) C4 0.0357(9) 0.0347(8) 0.0372(9) -0.0012(7) 0.0003(7) -0.0038(7) C5 0.0373(9) 0.0413(9) 0.0329(8) 0.0001(7) 0.0011(7) -0.0035(7) C6 0.0304(8) 0.0375(8) 0.0294(8) 0.0007(7) 0.0013(7) 0.0025(7) C7 0.0252(7) 0.0302(8) 0.0342(8) -0.0004(6) -0.0032(6) 0.0032(6) C8 0.0223(7) 0.0292(7) 0.0306(7) 0.0028(6) -0.0046(6) 0.0071(6) C9 0.0255(7) 0.0339(8) 0.0351(8) -0.0007(6) 0.0009(6) 0.0067(7) C10 0.0274(7) 0.0372(8) 0.0317(8) 0.0037(6) 0.0048(6) 0.0077(7) C11 0.0299(8) 0.0401(8) 0.0305(8) 0.0058(6) 0.0022(6) 0.0002(7) C12 0.0344(8) 0.0386(9) 0.0370(9) 0.0030(7) -0.0019(7) -0.0056(7) C13 0.0265(7) 0.0334(8) 0.0405(9) -0.0005(6) -0.0004(7) 0.0006(7) C14 0.0241(7) 0.0315(7) 0.0324(8) 0.0022(6) 0.0013(6) 0.0025(6) C15 0.0225(7) 0.0283(7) 0.0260(7) 0.0046(5) -0.0028(6) 0.0056(6) C16 0.0239(7) 0.0353(8) 0.0284(7) 0.0050(6) 0.0001(6) 0.0048(6) C17 0.0273(8) 0.0345(8) 0.0365(9) 0.0004(6) -0.0006(7) 0.0119(7) C18 0.0296(7) 0.0282(7) 0.0328(8) 0.0035(6) 0.0020(6) 0.0100(6) C19 0.0414(9) 0.0343(8) 0.0336(8) 0.0078(7) 0.0018(7) 0.0052(7) C20 0.0443(9) 0.0350(8) 0.0420(9) 0.0133(7) 0.0126(8) 0.0081(7) C21 0.0322(9) 0.0464(10) 0.0642(12) 0.0127(7) 0.0116(9) 0.0257(9) C22 0.0294(9) 0.0647(13) 0.0763(14) 0.0081(8) -0.0011(9) 0.0332(11) C23 0.0384(10) 0.0715(13) 0.0560(12) 0.0053(9) -0.0123(9) 0.0225(10) C24 0.0364(9) 0.0569(11) 0.0395(9) 0.0052(8) -0.0024(8) 0.0126(8) C25 0.0278(7) 0.0370(8) 0.0362(8) 0.0049(6) 0.0024(6) 0.0153(7) C26 0.0301(8) 0.0330(8) 0.0459(9) 0.0076(6) 0.0080(7) 0.0173(7) C27 0.0251(7) 0.0339(8) 0.0284(8) 0.0006(6) 0.0014(6) 0.0076(6) C28 0.0259(7) 0.0293(7) 0.0241(7) 0.0024(6) 0.0003(6) 0.0080(6) C29 0.0324(8) 0.0288(7) 0.0284(7) 0.0046(6) 0.0004(6) 0.0049(6) C30 0.0394(9) 0.0307(8) 0.0333(8) -0.0036(7) -0.0036(7) 0.0042(7) C31 0.0319(8) 0.0460(10) 0.0425(9) -0.0078(7) -0.0053(7) 0.0164(8) C32 0.0239(8) 0.0648(12) 0.0510(11) 0.0006(8) 0.0002(8) 0.0293(9) C33 0.0325(9) 0.0574(11) 0.0443(10) 0.0134(8) 0.0072(8) 0.0199(9) C34 0.0339(8) 0.0454(9) 0.0344(8) 0.0109(7) 0.0032(7) 0.0098(7) C35 0.0265(7) 0.0349(8) 0.0266(7) 0.0035(6) 0.0005(6) 0.0100(6) C36 0.0280(7) 0.0341(8) 0.0308(8) -0.0032(6) -0.0022(6) 0.0132(6) C37 0.0216(7) 0.0387(8) 0.0314(8) 0.0035(6) -0.0020(6) 0.0037(7) C38 0.0212(7) 0.0350(8) 0.0310(8) 0.0021(6) 0.0015(6) 0.0092(6) C39 0.0263(8) 0.0431(9) 0.0341(8) 0.0063(6) -0.0003(7) 0.0091(7) C40 0.0277(8) 0.0456(9) 0.0395(9) 0.0116(7) 0.0030(7) 0.0122(7) C41 0.0347(9) 0.0502(10) 0.0468(10) 0.0162(8) 0.0105(8) 0.0093(8) C42 0.0473(10) 0.0482(10) 0.0437(10) 0.0152(8) 0.0094(8) 0.0017(8) C43 0.0416(9) 0.0502(10) 0.0373(9) 0.0106(8) 0.0037(8) -0.0001(8) C44 0.0303(8) 0.0417(9) 0.0377(9) 0.0063(7) 0.0032(7) 0.0028(7) C45 0.0249(7) 0.0341(8) 0.0348(8) 0.0021(6) 0.0053(6) 0.0076(6) C46 0.0273(7) 0.0383(8) 0.0359(8) 0.0075(6) 0.0058(6) 0.0119(7) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2006)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 N1 C1 1.4681(18) yes . . N1 C7 1.4613(18) yes . . N1 C17 1.4687(19) yes . . N2 C2 1.4764(18) yes . . N2 C27 1.4735(19) yes . . N2 C37 1.4524(19) yes . . N3 C8 1.3197(17) yes . . N3 C15 1.3731(17) yes . . N4 C18 1.3193(19) yes . . N4 C25 1.3786(19) yes . . N5 C28 1.3164(18) yes . . N5 C35 1.3755(18) yes . . N6 C38 1.3157(18) yes . . N6 C45 1.374(2) yes . . C1 C2 1.540(2) yes . . C1 C6 1.537(2) yes . . C2 C3 1.538(2) yes . . C3 C4 1.523(3) yes . . C4 C5 1.524(3) yes . . C5 C6 1.526(3) yes . . C7 C8 1.506(2) yes . . C8 C9 1.422(2) yes . . C9 C10 1.358(2) yes . . C10 C16 1.420(2) yes . . C11 C12 1.366(3) yes . . C11 C16 1.416(2) yes . . C12 C13 1.414(3) yes . . C13 C14 1.367(2) yes . . C14 C15 1.4127(19) yes . . C15 C16 1.4166(19) yes . . C17 C18 1.507(2) yes . . C18 C19 1.418(3) yes . . C19 C20 1.361(3) yes . . C20 C26 1.410(3) yes . . C21 C22 1.362(3) yes . . C21 C26 1.419(3) yes . . C22 C23 1.408(3) yes . . C23 C24 1.368(3) yes . . C24 C25 1.409(3) yes . . C25 C26 1.414(3) yes . . C27 C28 1.5073(19) yes . . C28 C29 1.4200(19) yes . . C29 C30 1.360(3) yes . . C30 C36 1.414(3) yes . . C31 C32 1.366(3) yes . . C31 C36 1.418(3) yes . . C32 C33 1.402(3) yes . . C33 C34 1.366(3) yes . . C34 C35 1.414(3) yes . . C35 C36 1.414(2) yes . . C37 C38 1.508(3) yes . . C38 C39 1.418(2) yes . . C39 C40 1.355(3) yes . . C40 C46 1.412(3) yes . . C41 C42 1.367(3) yes . . C41 C46 1.413(3) yes . . C42 C43 1.407(3) yes . . C43 C44 1.366(3) yes . . C44 C45 1.414(2) yes . . C45 C46 1.412(2) yes . . C1 H1 1.042(15) no . . C2 H2 1.003(14) no . . C3 H3 1.022(16) no . . C3 H4 1.003(15) no . . C4 H5 1.015(16) no . . C4 H6 1.026(16) no . . C5 H7 1.018(17) no . . C5 H8 1.044(18) no . . C6 H9 1.022(17) no . . C6 H10 1.013(16) no . . C7 H11 0.960(16) no . . C7 H12 1.053(16) no . . C9 H13 0.984(16) no . . C10 H14 1.002(17) no . . C11 H15 0.996(16) no . . C12 H16 1.005(17) no . . C13 H17 0.991(16) no . . C14 H18 1.004(15) no . . C17 H19 1.043(16) no . . C17 H20 1.021(16) no . . C19 H21 0.999(16) no . . C20 H22 0.978(18) no . . C21 H23 1.02(2) no . . C22 H24 1.02(2) no . . C23 H25 1.03(2) no . . C24 H26 0.996(19) no . . C27 H27 1.032(15) no . . C27 H28 1.002(15) no . . C29 H29 0.991(16) no . . C30 H30 1.012(16) no . . C31 H31 1.005(16) no . . C32 H32 1.000(18) no . . C33 H33 1.020(19) no . . C34 H34 1.013(17) no . . C37 H35 1.025(16) no . . C37 H36 1.025(16) no . . C39 H37 0.997(17) no . . C40 H38 1.004(19) no . . C41 H39 0.990(18) no . . C42 H40 1.00(2) no . . C43 H41 1.004(17) no . . C44 H42 0.996(18) no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C1 N1 C7 114.51(11) yes . . . C1 N1 C17 112.65(11) yes . . . C7 N1 C17 111.50(11) yes . . . C2 N2 C27 111.44(11) yes . . . C2 N2 C37 112.17(11) yes . . . C27 N2 C37 112.31(11) yes . . . C8 N3 C15 117.78(12) yes . . . C18 N4 C25 117.80(13) yes . . . C28 N5 C35 117.93(12) yes . . . C38 N6 C45 117.64(12) yes . . . N1 C1 C2 112.77(11) yes . . . N1 C1 C6 115.18(11) yes . . . C2 C1 C6 107.67(12) yes . . . N2 C2 C1 113.39(11) yes . . . N2 C2 C3 115.58(11) yes . . . C1 C2 C3 108.01(11) yes . . . C2 C3 C4 111.07(12) yes . . . C3 C4 C5 111.35(13) yes . . . C4 C5 C6 111.63(13) yes . . . C1 C6 C5 111.55(12) yes . . . N1 C7 C8 109.54(12) yes . . . N3 C8 C7 117.72(12) yes . . . N3 C8 C9 123.44(13) yes . . . C7 C8 C9 118.83(12) yes . . . C8 C9 C10 119.17(13) yes . . . C9 C10 C16 119.51(14) yes . . . C12 C11 C16 120.62(14) yes . . . C11 C12 C13 120.29(14) yes . . . C12 C13 C14 120.35(13) yes . . . C13 C14 C15 120.40(13) yes . . . N3 C15 C14 118.03(12) yes . . . N3 C15 C16 122.55(12) yes . . . C14 C15 C16 119.42(12) yes . . . C10 C16 C11 123.60(13) yes . . . C10 C16 C15 117.49(13) yes . . . C11 C16 C15 118.90(13) yes . . . N1 C17 C18 110.76(12) yes . . . N4 C18 C17 117.65(13) yes . . . N4 C18 C19 123.17(14) yes . . . C17 C18 C19 119.18(13) yes . . . C18 C19 C20 119.36(15) yes . . . C19 C20 C26 119.64(16) yes . . . C22 C21 C26 120.14(17) yes . . . C21 C22 C23 120.72(17) yes . . . C22 C23 C24 120.36(18) yes . . . C23 C24 C25 120.31(17) yes . . . N4 C25 C24 118.12(14) yes . . . N4 C25 C26 122.49(14) yes . . . C24 C25 C26 119.38(14) yes . . . C20 C26 C21 123.38(16) yes . . . C20 C26 C25 117.53(14) yes . . . C21 C26 C25 119.08(15) yes . . . N2 C27 C28 110.74(11) yes . . . N5 C28 C27 117.55(12) yes . . . N5 C28 C29 123.03(13) yes . . . C27 C28 C29 119.42(13) yes . . . C28 C29 C30 119.52(14) yes . . . C29 C30 C36 119.41(14) yes . . . C32 C31 C36 120.49(15) yes . . . C31 C32 C33 120.58(15) yes . . . C32 C33 C34 120.58(17) yes . . . C33 C34 C35 120.07(15) yes . . . N5 C35 C34 117.74(13) yes . . . N5 C35 C36 122.58(13) yes . . . C34 C35 C36 119.68(13) yes . . . C30 C36 C31 123.95(14) yes . . . C30 C36 C35 117.48(13) yes . . . C31 C36 C35 118.57(14) yes . . . N2 C37 C38 116.48(12) yes . . . N6 C38 C37 120.37(13) yes . . . N6 C38 C39 122.90(14) yes . . . C37 C38 C39 116.71(13) yes . . . C38 C39 C40 119.87(14) yes . . . C39 C40 C46 119.37(14) yes . . . C42 C41 C46 120.79(16) yes . . . C41 C42 C43 119.70(17) yes . . . C42 C43 C44 120.80(16) yes . . . C43 C44 C45 120.68(15) yes . . . N6 C45 C44 118.41(13) yes . . . N6 C45 C46 123.02(13) yes . . . C44 C45 C46 118.57(14) yes . . . C40 C46 C41 123.34(14) yes . . . C40 C46 C45 117.19(14) yes . . . C41 C46 C45 119.46(14) yes . . . N1 C1 H1 105.7(8) no . . . C2 C1 H1 108.1(8) no . . . C6 C1 H1 107.1(8) no . . . N2 C2 H2 105.3(8) no . . . C1 C2 H2 108.3(8) no . . . C3 C2 H2 105.7(8) no . . . C2 C3 H3 110.0(9) no . . . C2 C3 H4 109.0(9) no . . . C4 C3 H3 109.8(9) no . . . C4 C3 H4 110.5(9) no . . . H3 C3 H4 106.4(12) no . . . C3 C4 H5 107.9(9) no . . . C3 C4 H6 110.4(10) no . . . C5 C4 H5 109.7(9) no . . . C5 C4 H6 110.2(10) no . . . H5 C4 H6 107.2(13) no . . . C4 C5 H7 109.4(9) no . . . C4 C5 H8 110.5(10) no . . . C6 C5 H7 107.9(9) no . . . C6 C5 H8 109.3(10) no . . . H7 C5 H8 107.9(13) no . . . C1 C6 H9 109.6(10) no . . . C1 C6 H10 106.4(9) no . . . C5 C6 H9 108.9(10) no . . . C5 C6 H10 111.7(9) no . . . H9 C6 H10 108.7(13) no . . . N1 C7 H11 108.5(9) no . . . N1 C7 H12 113.3(9) no . . . C8 C7 H11 107.8(10) no . . . C8 C7 H12 109.0(9) no . . . H11 C7 H12 108.6(13) no . . . C8 C9 H13 117.6(10) no . . . C10 C9 H13 123.2(10) no . . . C9 C10 H14 122.3(9) no . . . C16 C10 H14 118.2(9) no . . . C12 C11 H15 121.0(9) no . . . C16 C11 H15 118.3(9) no . . . C11 C12 H16 120.0(10) no . . . C13 C12 H16 119.7(10) no . . . C12 C13 H17 119.6(10) no . . . C14 C13 H17 120.1(10) no . . . C13 C14 H18 121.1(9) no . . . C15 C14 H18 118.5(9) no . . . N1 C17 H19 112.8(9) no . . . N1 C17 H20 106.1(9) no . . . C18 C17 H19 109.0(9) no . . . C18 C17 H20 109.6(9) no . . . H19 C17 H20 108.5(12) no . . . C18 C19 H21 117.7(10) no . . . C20 C19 H21 123.0(10) no . . . C19 C20 H22 119.9(11) no . . . C26 C20 H22 120.5(11) no . . . C22 C21 H23 122.5(11) no . . . C26 C21 H23 117.3(11) no . . . C21 C22 H24 120.0(11) no . . . C23 C22 H24 119.3(11) no . . . C22 C23 H25 120.8(12) no . . . C24 C23 H25 118.8(12) no . . . C23 C24 H26 120.8(11) no . . . C25 C24 H26 118.9(10) no . . . N2 C27 H27 112.8(8) no . . . N2 C27 H28 107.5(9) no . . . C28 C27 H27 108.2(8) no . . . C28 C27 H28 108.0(9) no . . . H27 C27 H28 109.6(12) no . . . C28 C29 H29 117.5(9) no . . . C30 C29 H29 123.0(9) no . . . C29 C30 H30 120.4(9) no . . . C36 C30 H30 120.2(9) no . . . C32 C31 H31 123.2(10) no . . . C36 C31 H31 116.3(10) no . . . C31 C32 H32 119.1(10) no . . . C33 C32 H32 120.3(10) no . . . C32 C33 H33 118.9(10) no . . . C34 C33 H33 120.5(10) no . . . C33 C34 H34 122.5(10) no . . . C35 C34 H34 117.4(10) no . . . N2 C37 H35 108.3(8) no . . . N2 C37 H36 111.1(10) no . . . C38 C37 H35 106.9(9) no . . . C38 C37 H36 108.1(10) no . . . H35 C37 H36 105.2(12) no . . . C38 C39 H37 119.8(10) no . . . C40 C39 H37 120.4(10) no . . . C39 C40 H38 120.7(11) no . . . C46 C40 H38 119.9(11) no . . . C42 C41 H39 121.8(10) no . . . C46 C41 H39 117.4(10) no . . . C41 C42 H40 121.8(11) no . . . C43 C42 H40 118.5(11) no . . . C42 C43 H41 120.2(10) no . . . C44 C43 H41 119.0(10) no . . . C43 C44 H42 122.3(10) no . . . C45 C44 H42 116.9(10) no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C1 N1 C7 C8 157.38(10) no . . . . C7 N1 C1 C2 -66.02(14) no . . . . C7 N1 C1 C6 58.10(14) no . . . . C1 N1 C17 C18 -71.93(14) no . . . . C17 N1 C1 C2 165.17(10) no . . . . C17 N1 C1 C6 -70.71(14) no . . . . C7 N1 C17 C18 157.71(11) no . . . . C17 N1 C7 C8 -73.24(14) no . . . . C2 N2 C27 C28 -74.87(13) no . . . . C27 N2 C2 C1 164.16(9) no . . . . C27 N2 C2 C3 -70.35(13) no . . . . C2 N2 C37 C38 158.40(11) no . . . . C37 N2 C2 C1 -68.93(13) no . . . . C37 N2 C2 C3 56.55(15) no . . . . C27 N2 C37 C38 -75.17(15) no . . . . C37 N2 C27 C28 158.30(11) no . . . . C8 N3 C15 C14 178.05(11) no . . . . C8 N3 C15 C16 -1.18(18) no . . . . C15 N3 C8 C7 179.38(10) no . . . . C15 N3 C8 C9 -0.22(19) no . . . . C18 N4 C25 C24 178.15(11) no . . . . C18 N4 C25 C26 -0.8(2) no . . . . C25 N4 C18 C17 -179.61(11) no . . . . C25 N4 C18 C19 0.50(19) no . . . . C28 N5 C35 C34 178.67(11) no . . . . C28 N5 C35 C36 -1.71(19) no . . . . C35 N5 C28 C27 -179.58(10) no . . . . C35 N5 C28 C29 -0.01(18) no . . . . C38 N6 C45 C44 -177.11(12) no . . . . C38 N6 C45 C46 1.6(2) no . . . . C45 N6 C38 C37 177.40(11) no . . . . C45 N6 C38 C39 -0.9(2) no . . . . N1 C1 C2 N2 -39.52(14) no . . . . N1 C1 C2 C3 -168.96(10) no . . . . N1 C1 C6 C5 172.77(10) no . . . . C2 C1 C6 C5 -60.47(13) no . . . . C6 C1 C2 N2 -167.68(10) no . . . . C6 C1 C2 C3 62.87(12) no . . . . N2 C2 C3 C4 170.10(10) no . . . . C1 C2 C3 C4 -61.70(14) no . . . . C2 C3 C4 C5 55.65(15) no . . . . C3 C4 C5 C6 -51.47(17) no . . . . C4 C5 C6 C1 54.80(17) no . . . . N1 C7 C8 N3 123.61(12) no . . . . N1 C7 C8 C9 -56.77(16) no . . . . N3 C8 C9 C10 2.1(2) no . . . . C7 C8 C9 C10 -177.53(12) no . . . . C8 C9 C10 C16 -2.4(2) no . . . . C9 C10 C16 C11 -177.53(12) no . . . . C9 C10 C16 C15 1.1(2) no . . . . C12 C11 C16 C10 177.20(13) no . . . . C12 C11 C16 C15 -1.4(2) no . . . . C16 C11 C12 C13 1.1(3) no . . . . C11 C12 C13 C14 0.4(3) no . . . . C12 C13 C14 C15 -1.6(2) no . . . . C13 C14 C15 N3 -177.98(12) no . . . . C13 C14 C15 C16 1.3(2) no . . . . N3 C15 C16 C10 0.74(19) no . . . . N3 C15 C16 C11 179.46(11) no . . . . C14 C15 C16 C10 -178.48(11) no . . . . C14 C15 C16 C11 0.24(19) no . . . . N1 C17 C18 N4 115.92(13) no . . . . N1 C17 C18 C19 -64.19(15) no . . . . N4 C18 C19 C20 0.4(2) no . . . . C17 C18 C19 C20 -179.45(11) no . . . . C18 C19 C20 C26 -1.1(3) no . . . . C19 C20 C26 C21 -178.02(13) no . . . . C19 C20 C26 C25 0.7(2) no . . . . C22 C21 C26 C20 178.44(15) no . . . . C22 C21 C26 C25 -0.3(3) no . . . . C26 C21 C22 C23 0.1(3) no . . . . C21 C22 C23 C24 0.3(3) no . . . . C22 C23 C24 C25 -0.5(3) no . . . . C23 C24 C25 N4 -178.67(16) no . . . . C23 C24 C25 C26 0.4(3) no . . . . N4 C25 C26 C20 0.2(2) no . . . . N4 C25 C26 C21 179.04(12) no . . . . C24 C25 C26 C20 -178.75(13) no . . . . C24 C25 C26 C21 0.1(2) no . . . . N2 C27 C28 N5 97.07(13) no . . . . N2 C27 C28 C29 -82.52(14) no . . . . N5 C28 C29 C30 1.4(2) no . . . . C27 C28 C29 C30 -179.02(11) no . . . . C28 C29 C30 C36 -1.1(2) no . . . . C29 C30 C36 C31 179.32(12) no . . . . C29 C30 C36 C35 -0.5(2) no . . . . C32 C31 C36 C30 178.98(14) no . . . . C32 C31 C36 C35 -1.2(3) no . . . . C36 C31 C32 C33 -0.2(3) no . . . . C31 C32 C33 C34 1.1(3) no . . . . C32 C33 C34 C35 -0.5(3) no . . . . C33 C34 C35 N5 178.74(14) no . . . . C33 C34 C35 C36 -0.9(3) no . . . . N5 C35 C36 C30 2.0(2) no . . . . N5 C35 C36 C31 -177.87(11) no . . . . C34 C35 C36 C30 -178.42(12) no . . . . C34 C35 C36 C31 1.7(2) no . . . . N2 C37 C38 N6 13.18(19) no . . . . N2 C37 C38 C39 -168.39(11) no . . . . N6 C38 C39 C40 -0.5(3) no . . . . C37 C38 C39 C40 -178.91(12) no . . . . C38 C39 C40 C46 1.3(3) no . . . . C39 C40 C46 C41 177.89(13) no . . . . C39 C40 C46 C45 -0.7(2) no . . . . C42 C41 C46 C40 -177.14(14) no . . . . C42 C41 C46 C45 1.4(3) no . . . . C46 C41 C42 C43 -1.3(3) no . . . . C41 C42 C43 C44 0.6(3) no . . . . C42 C43 C44 C45 0.1(3) no . . . . C43 C44 C45 N6 178.75(13) no . . . . C43 C44 C45 C46 -0.0(3) no . . . . N6 C45 C46 C40 -0.8(2) no . . . . N6 C45 C46 C41 -179.43(12) no . . . . C44 C45 C46 C40 177.91(12) no . . . . C44 C45 C46 C41 -0.7(2) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 N1 N2 2.8454(17) no . . N1 N3 3.4419(16) no . . N1 N4 3.4094(17) no . . N1 C9 2.9585(19) no . . N1 C19 3.055(2) no . . N1 C37 3.4031(19) no . . N2 N5 3.2582(17) no . . N2 N6 2.8395(17) no . . N2 C7 3.3735(19) no . . N2 C29 3.2279(19) no . . N3 C10 2.8127(19) no . . N4 C1 3.5509(19) no . . N4 C20 2.808(2) no . . N5 C2 3.2990(18) no . . N5 C30 2.8089(19) no . . N6 C9 3.5592(19) no . . N6 C27 3.075(2) no . . N6 C40 2.808(2) no . . C1 C4 2.958(3) no . . C1 C18 3.039(2) no . . C1 C37 3.064(2) no . . C2 C5 2.948(2) no . . C2 C7 3.063(2) no . . C2 C28 3.0580(19) no . . C3 C6 2.913(2) no . . C3 C27 3.115(2) no . . C3 C37 2.984(3) no . . C6 C7 3.032(2) no . . C6 C17 3.122(3) no . . C8 C14 3.586(2) no . . C8 C16 2.751(2) no . . C8 C17 3.005(2) no . . C9 C15 2.7435(19) no . . C9 C29 3.384(3) no . . C11 C14 2.795(2) no . . C12 C15 2.797(2) no . . C13 C16 2.801(2) no . . C18 C24 3.587(3) no . . C18 C26 2.754(2) no . . C19 C25 2.738(3) no . . C20 C39 3.418(3) no . . C21 C24 2.795(3) no . . C22 C25 2.791(3) no . . C23 C26 2.794(3) no . . C27 C38 3.153(2) no . . C28 C34 3.585(3) no . . C28 C36 2.754(2) no . . C29 C35 2.735(3) no . . C31 C34 2.792(3) no . . C32 C35 2.788(3) no . . C33 C36 2.799(3) no . . C38 C44 3.586(2) no . . C38 C46 2.754(2) no . . C39 C45 2.724(2) no . . C41 C44 2.783(3) no . . C42 C45 2.808(3) no . . C43 C46 2.787(3) no . . N3 C40 3.469(2) no . 1_455 N4 C14 3.5156(18) no . 2_657 C12 C34 3.533(3) no . 1_545 C13 C43 3.563(3) no . 2_656 C14 N4 3.5156(18) no . 2_657 C24 C43 3.592(3) no . 1_556 C28 C31 3.404(3) no . 2_666 C29 C31 3.522(3) no . 2_666 C29 C36 3.527(2) no . 2_666 C30 C35 3.426(2) no . 2_666 C30 C36 3.546(2) no . 2_666 C31 C28 3.404(3) no . 2_666 C31 C29 3.522(3) no . 2_666 C31 C39 3.494(3) no . 1_455 C31 C40 3.464(3) no . 1_455 C31 C46 3.542(3) no . 1_455 C32 C38 3.430(3) no . 1_455 C34 C12 3.533(3) no . 1_565 C35 C30 3.426(2) no . 2_666 C36 C29 3.527(2) no . 2_666 C36 C30 3.546(2) no . 2_666 C38 C32 3.430(3) no . 1_655 C39 C31 3.494(3) no . 1_655 C40 N3 3.469(2) no . 1_655 C40 C31 3.464(3) no . 1_655 C41 C43 3.540(3) no . 2_756 C42 C42 3.495(3) no . 2_756 C42 C43 3.454(3) no . 2_756 C43 C13 3.563(3) no . 2_656 C43 C24 3.592(3) no . 1_554 C43 C41 3.540(3) no . 2_756 C43 C42 3.454(3) no . 2_756 C46 C31 3.542(3) no . 1_655 N1 H2 2.834(14) no . . N1 H9 2.719(17) no . . N1 H10 2.759(16) no . . N1 H13 2.752(16) no . . N1 H21 2.902(17) no . . N1 H35 2.989(14) no . . N2 H1 2.866(14) no . . N2 H3 2.849(15) no . . N2 H4 2.692(15) no . . N2 H11 2.951(15) no . . N2 H13 2.752(16) no . . N2 H29 3.192(15) no . . N3 H11 3.007(16) no . . N3 H12 2.468(16) no . . N3 H13 3.268(16) no . . N3 H18 2.558(15) no . . N3 H20 2.867(16) no . . N4 H1 2.837(15) no . . N4 H19 2.471(15) no . . N4 H20 3.117(15) no . . N4 H21 3.276(17) no . . N4 H26 2.563(18) no . . N5 H2 2.532(14) no . . N5 H11 3.414(16) no . . N5 H27 2.495(14) no . . N5 H28 3.161(15) no . . N5 H29 3.265(16) no . . N5 H34 2.541(18) no . . N6 H13 2.689(16) no . . N6 H28 2.435(15) no . . N6 H29 2.891(15) no . . N6 H35 3.150(16) no . . N6 H36 3.050(16) no . . N6 H37 3.284(17) no . . N6 H42 2.541(17) no . . C1 H3 2.692(15) no . . C1 H4 3.360(15) no . . C1 H5 3.358(16) no . . C1 H7 2.758(16) no . . C1 H8 3.430(18) no . . C1 H11 2.528(15) no . . C1 H12 2.913(16) no . . C1 H19 2.655(15) no . . C1 H20 3.283(16) no . . C1 H35 2.596(15) no . . C2 H5 2.740(16) no . . C2 H6 3.414(17) no . . C2 H7 3.355(16) no . . C2 H9 3.378(17) no . . C2 H10 2.642(16) no . . C2 H11 2.631(15) no . . C2 H27 2.610(15) no . . C2 H28 3.275(15) no . . C2 H35 2.481(15) no . . C2 H36 2.804(17) no . . C3 H1 2.613(14) no . . C3 H7 2.783(16) no . . C3 H8 3.419(18) no . . C3 H10 3.262(16) no . . C3 H27 2.754(15) no . . C3 H35 2.975(15) no . . C3 H36 2.825(17) no . . C4 H1 3.187(15) no . . C4 H2 2.626(13) no . . C4 H9 3.395(17) no . . C4 H10 2.792(16) no . . C5 H1 2.680(15) no . . C5 H2 3.137(13) no . . C5 H3 2.776(16) no . . C5 H4 3.384(15) no . . C6 H2 2.587(14) no . . C6 H3 3.277(15) no . . C6 H5 2.793(16) no . . C6 H6 3.408(17) no . . C6 H11 3.065(15) no . . C6 H12 2.956(15) no . . C6 H19 2.789(16) no . . C7 H1 3.314(14) no . . C7 H2 2.895(13) no . . C7 H9 3.256(17) no . . C7 H10 2.733(16) no . . C7 H13 2.643(16) no . . C7 H19 2.848(16) no . . C7 H20 2.443(16) no . . C8 H14 3.324(17) no . . C8 H20 2.530(16) no . . C8 H21 3.540(16) no . . C9 H11 2.731(16) no . . C9 H12 3.383(16) no . . C9 H20 3.284(16) no . . C9 H21 3.136(16) no . . C9 H29 3.028(15) no . . C10 H15 2.691(16) no . . C10 H29 3.476(15) no . . C11 H14 2.693(16) no . . C11 H17 3.300(16) no . . C12 H18 3.330(15) no . . C13 H15 3.321(16) no . . C14 H16 3.316(17) no . . C15 H14 3.326(16) no . . C15 H15 3.332(16) no . . C15 H17 3.311(16) no . . C16 H13 3.313(16) no . . C16 H16 3.327(17) no . . C16 H18 3.343(15) no . . C17 H1 2.521(14) no . . C17 H9 2.795(18) no . . C17 H10 3.538(16) no . . C17 H11 3.233(16) no . . C17 H12 2.626(16) no . . C17 H21 2.652(17) no . . C18 H1 2.576(14) no . . C18 H22 3.288(18) no . . C18 H35 3.275(15) no . . C19 H1 3.356(15) no . . C19 H19 3.370(16) no . . C19 H20 2.732(16) no . . C19 H35 3.108(15) no . . C20 H23 2.68(2) no . . C20 H35 3.566(15) no . . C20 H37 3.216(17) no . . C21 H22 2.708(18) no . . C21 H25 3.34(3) no . . C22 H26 3.315(19) no . . C23 H23 3.35(2) no . . C24 H24 3.33(2) no . . C25 H22 3.309(18) no . . C25 H23 3.35(2) no . . C25 H25 3.33(2) no . . C26 H21 3.321(16) no . . C26 H24 3.34(2) no . . C26 H26 3.333(18) no . . C27 H2 2.484(14) no . . C27 H4 2.763(15) no . . C27 H13 3.426(16) no . . C27 H29 2.653(15) no . . C27 H35 3.288(15) no . . C27 H36 2.596(16) no . . C28 H2 2.600(13) no . . C28 H11 3.204(16) no . . C28 H13 3.382(17) no . . C28 H30 3.325(16) no . . C29 H11 3.439(16) no . . C29 H13 2.922(16) no . . C29 H27 3.324(14) no . . C29 H28 2.613(14) no . . C30 H31 2.667(16) no . . C31 H30 2.732(17) no . . C31 H33 3.315(19) no . . C32 H34 3.337(17) no . . C33 H31 3.333(16) no . . C34 H32 3.306(18) no . . C35 H2 3.543(14) no . . C35 H30 3.341(17) no . . C35 H31 3.322(16) no . . C35 H33 3.338(19) no . . C36 H29 3.314(16) no . . C36 H32 3.318(18) no . . C36 H34 3.344(18) no . . C37 H1 2.892(15) no . . C37 H2 3.251(14) no . . C37 H3 2.763(15) no . . C37 H4 3.149(16) no . . C37 H13 3.350(16) no . . C37 H27 2.857(15) no . . C37 H28 2.485(15) no . . C37 H37 2.635(17) no . . C38 H13 3.197(16) no . . C38 H21 3.377(16) no . . C38 H28 2.731(15) no . . C38 H38 3.318(19) no . . C39 H21 3.576(16) no . . C39 H22 3.126(18) no . . C39 H35 2.617(15) no . . C39 H36 2.759(17) no . . C40 H22 3.230(18) no . . C40 H39 2.662(17) no . . C41 H38 2.708(18) no . . C41 H41 3.305(17) no . . C42 H42 3.326(18) no . . C43 H39 3.307(18) no . . C44 H14 3.262(16) no . . C44 H29 3.455(16) no . . C44 H40 3.30(2) no . . C45 H13 3.534(16) no . . C45 H28 3.588(15) no . . C45 H38 3.327(18) no . . C45 H39 3.318(18) no . . C45 H41 3.318(17) no . . C46 H37 3.300(17) no . . C46 H40 3.33(2) no . . C46 H42 3.314(17) no . . H1 H2 2.91(2) no . . H1 H3 2.40(2) no . . H1 H4 3.53(2) no . . H1 H7 2.51(2) no . . H1 H9 2.43(3) no . . H1 H10 2.90(3) no . . H1 H11 3.50(2) no . . H1 H19 2.73(2) no . . H1 H20 3.48(2) no . . H1 H35 2.14(2) no . . H1 H36 3.38(3) no . . H2 H3 2.89(2) no . . H2 H4 2.39(2) no . . H2 H5 2.45(2) no . . H2 H6 3.58(2) no . . H2 H9 3.54(3) no . . H2 H10 2.35(2) no . . H2 H11 2.22(2) no . . H2 H12 3.44(2) no . . H2 H27 2.63(2) no . . H2 H28 3.44(2) no . . H2 H35 3.43(2) no . . H3 H5 2.91(3) no . . H3 H6 2.40(3) no . . H3 H7 2.66(3) no . . H3 H27 3.29(2) no . . H3 H35 2.55(2) no . . H3 H36 2.46(3) no . . H4 H5 2.36(3) no . . H4 H6 2.43(3) no . . H4 H27 2.11(2) no . . H4 H28 3.52(2) no . . H4 H35 3.42(3) no . . H4 H36 2.77(3) no . . H5 H7 2.92(3) no . . H5 H8 2.40(3) no . . H5 H10 2.68(3) no . . H6 H7 2.39(3) no . . H6 H8 2.47(3) no . . H7 H9 2.35(3) no . . H7 H10 2.92(3) no . . H8 H9 2.42(3) no . . H8 H10 2.44(3) no . . H9 H11 3.55(3) no . . H9 H12 2.96(3) no . . H9 H19 2.16(3) no . . H9 H20 3.59(3) no . . H10 H11 2.59(3) no . . H10 H12 2.51(3) no . . H10 H19 3.25(3) no . . H11 H13 2.66(3) no . . H11 H20 3.37(3) no . . H12 H19 2.68(3) no . . H12 H20 2.59(3) no . . H13 H14 2.43(3) no . . H13 H20 3.57(3) no . . H13 H21 2.96(3) no . . H13 H28 3.48(2) no . . H13 H29 2.48(3) no . . H13 H42 3.55(3) no . . H14 H15 2.50(3) no . . H14 H29 3.35(3) no . . H14 H42 2.91(3) no . . H15 H16 2.38(3) no . . H16 H17 2.40(3) no . . H17 H18 2.38(3) no . . H20 H21 2.61(3) no . . H21 H22 2.39(3) no . . H21 H35 3.23(2) no . . H22 H23 2.51(3) no . . H22 H37 3.07(3) no . . H22 H38 3.23(3) no . . H23 H24 2.42(3) no . . H24 H25 2.43(3) no . . H25 H26 2.37(3) no . . H27 H29 3.58(2) no . . H27 H36 2.66(3) no . . H28 H29 2.42(2) no . . H28 H35 3.48(2) no . . H28 H36 2.61(3) no . . H29 H30 2.41(2) no . . H29 H42 2.65(3) no . . H30 H31 2.51(3) no . . H31 H32 2.40(3) no . . H32 H33 2.40(3) no . . H33 H34 2.43(3) no . . H35 H37 2.48(3) no . . H36 H37 2.71(3) no . . H37 H38 2.37(3) no . . H38 H39 2.50(3) no . . H39 H40 2.42(3) no . . H40 H41 2.39(3) no . . H41 H42 2.39(3) no . . N3 H22 3.428(18) no . 1_455 N3 H23 2.67(2) no . 1_455 N3 H24 3.48(2) no . 2_757 N3 H38 2.547(19) no . 1_455 N4 H17 3.011(16) no . 2_657 N4 H18 2.795(15) no . 2_657 N5 H8 3.552(18) no . 2_667 N5 H30 3.500(16) no . 2_666 N6 H31 3.505(16) no . 1_655 N6 H32 3.228(17) no . 1_655 C3 H3 3.372(15) no . 2_767 C4 H10 3.110(17) no . 2_667 C4 H12 3.518(17) no . 2_667 C4 H35 3.477(15) no . 2_767 C4 H37 3.174(17) no . 2_767 C5 H10 3.090(17) no . 2_667 C5 H34 3.495(17) no . 2_667 C5 H36 3.251(16) no . 2_767 C5 H37 3.097(17) no . 2_767 C6 H5 3.142(16) no . 2_667 C6 H10 3.220(17) no . 2_667 C6 H34 3.392(18) no . 2_667 C7 H8 3.547(18) no . 2_667 C7 H23 3.507(19) no . 1_455 C7 H38 3.586(18) no . 1_455 C8 H23 3.52(2) no . 1_455 C8 H38 2.899(18) no . 1_455 C9 H38 3.513(19) no . 1_455 C10 H15 3.418(16) no . 2_656 C10 H40 3.03(2) no . 2_756 C11 H14 3.387(16) no . 2_656 C11 H15 3.324(16) no . 2_656 C11 H24 3.427(19) no . 2_757 C11 H25 3.14(2) no . 2_757 C11 H30 3.538(17) no . 2_656 C11 H39 3.369(18) no . 1_455 C11 H39 3.292(18) no . 2_756 C11 H40 3.554(19) no . 2_756 C12 H14 3.490(17) no . 2_656 C12 H24 3.396(19) no . 2_757 C12 H25 3.40(2) no . 2_757 C12 H30 3.320(17) no . 2_656 C12 H34 3.020(18) no . 1_545 C12 H41 3.417(17) no . 2_656 C12 H42 2.885(17) no . 2_656 C13 H19 3.229(16) no . 2_657 C13 H24 3.115(19) no . 2_757 C13 H33 3.380(18) no . 1_545 C13 H34 2.982(18) no . 1_545 C13 H41 2.773(17) no . 2_656 C13 H42 3.185(17) no . 2_656 C14 H19 3.006(16) no . 2_657 C14 H22 3.345(19) no . 1_455 C14 H23 3.60(2) no . 1_455 C14 H24 2.86(2) no . 2_757 C14 H38 3.441(19) no . 1_455 C14 H41 3.250(17) no . 2_656 C15 H23 3.59(2) no . 1_455 C15 H24 2.87(2) no . 2_757 C15 H38 2.828(19) no . 1_455 C15 H39 3.406(17) no . 1_455 C16 H15 3.452(16) no . 2_656 C16 H24 3.167(19) no . 2_757 C16 H25 3.57(3) no . 2_757 C16 H38 3.431(19) no . 1_455 C16 H39 3.218(18) no . 1_455 C16 H40 3.59(2) no . 2_756 C17 H18 3.049(15) no . 2_657 C18 H18 3.044(15) no . 2_657 C20 H6 3.364(17) no . 2_767 C20 H18 3.425(16) no . 1_655 C21 H5 3.551(16) no . 2_767 C21 H6 3.232(17) no . 2_767 C21 H12 3.135(16) no . 1_655 C21 H20 3.359(17) no . 2_757 C22 H5 3.433(16) no . 2_767 C22 H12 3.541(16) no . 1_655 C23 H4 3.238(16) no . 2_767 C23 H40 3.37(2) no . 1_556 C24 H4 2.830(15) no . 2_767 C24 H6 3.588(17) no . 2_767 C24 H40 3.52(2) no . 1_556 C24 H41 3.180(17) no . 1_556 C25 H4 3.227(15) no . 2_767 C25 H6 3.136(17) no . 2_767 C26 H6 2.931(17) no . 2_767 C27 H31 3.431(16) no . 2_666 C27 H32 3.291(18) no . 1_655 C28 H31 3.384(16) no . 2_666 C29 H16 3.291(17) no . 2_656 C30 H16 3.224(17) no . 2_656 C31 H28 3.282(15) no . 2_666 C32 H28 3.243(15) no . 1_455 C32 H28 3.197(15) no . 2_666 C32 H29 3.513(15) no . 2_666 C32 H32 3.098(18) no . 2_566 C32 H36 3.225(16) no . 1_455 C33 H7 3.417(16) no . 2_667 C33 H16 3.234(16) no . 1_565 C33 H17 3.131(16) no . 1_565 C33 H29 3.567(15) no . 2_666 C33 H36 3.141(16) no . 1_455 C33 H42 3.393(17) no . 2_666 C34 H7 3.368(16) no . 2_667 C34 H8 3.121(17) no . 2_667 C34 H9 3.247(17) no . 2_667 C34 H16 2.921(17) no . 1_565 C34 H17 3.170(17) no . 1_565 C35 H8 3.318(18) no . 2_667 C35 H30 3.440(16) no . 2_666 C37 H6 3.563(16) no . 2_767 C37 H7 3.093(16) no . 2_767 C38 H32 3.319(17) no . 1_655 C39 H6 3.381(16) no . 2_767 C39 H8 3.577(17) no . 2_767 C40 H31 3.301(16) no . 1_655 C41 H14 3.494(17) no . 2_756 C41 H15 2.965(16) no . 2_756 C41 H30 3.599(16) no . 1_655 C41 H31 3.495(16) no . 1_655 C41 H41 3.421(17) no . 2_756 C42 H14 3.204(17) no . 2_756 C42 H15 3.311(16) no . 2_756 C42 H25 3.33(2) no . 1_554 C42 H26 3.379(18) no . 1_554 C43 H17 3.297(16) no . 2_656 C43 H26 2.925(18) no . 1_554 C43 H40 3.54(2) no . 2_756 C44 H16 3.396(16) no . 2_656 C44 H17 3.479(16) no . 2_656 C44 H33 3.504(19) no . 2_666 C44 H40 3.48(2) no . 2_756 C45 H31 3.097(16) no . 1_655 C46 H31 2.999(16) no . 1_655 H1 H3 2.93(2) no . 2_767 H2 H8 3.19(3) no . 2_667 H3 C3 3.372(15) no . 2_767 H3 H1 2.93(2) no . 2_767 H3 H3 2.43(2) no . 2_767 H3 H7 2.84(3) no . 2_767 H3 H35 3.29(2) no . 2_767 H4 C23 3.238(16) no . 2_767 H4 C24 2.830(15) no . 2_767 H4 C25 3.227(15) no . 2_767 H4 H25 3.53(3) no . 2_767 H4 H26 2.85(3) no . 2_767 H5 C6 3.142(16) no . 2_667 H5 C21 3.551(16) no . 2_767 H5 C22 3.433(16) no . 2_767 H5 H9 3.09(3) no . 2_667 H5 H10 2.35(3) no . 2_667 H5 H12 2.96(3) no . 2_667 H6 C20 3.364(17) no . 2_767 H6 C21 3.232(17) no . 2_767 H6 C24 3.588(17) no . 2_767 H6 C25 3.136(17) no . 2_767 H6 C26 2.931(17) no . 2_767 H6 C37 3.563(16) no . 2_767 H6 C39 3.381(16) no . 2_767 H6 H12 3.33(3) no . 2_667 H6 H35 2.81(3) no . 2_767 H6 H36 3.47(3) no . 2_767 H6 H37 2.46(3) no . 2_767 H7 C33 3.417(16) no . 2_667 H7 C34 3.368(16) no . 2_667 H7 C37 3.093(16) no . 2_767 H7 H3 2.84(3) no . 2_767 H7 H33 3.39(3) no . 2_667 H7 H34 3.36(3) no . 2_667 H7 H35 2.93(2) no . 2_767 H7 H36 2.34(3) no . 2_767 H7 H37 2.95(3) no . 2_767 H8 N5 3.552(18) no . 2_667 H8 C7 3.547(18) no . 2_667 H8 C34 3.121(17) no . 2_667 H8 C35 3.318(18) no . 2_667 H8 C39 3.577(17) no . 2_767 H8 H2 3.19(3) no . 2_667 H8 H10 2.69(3) no . 2_667 H8 H11 2.93(3) no . 2_667 H8 H12 3.24(3) no . 2_667 H8 H34 3.13(3) no . 2_667 H8 H36 3.49(3) no . 2_767 H8 H37 2.74(3) no . 2_767 H9 C34 3.247(17) no . 2_667 H9 H5 3.09(3) no . 2_667 H9 H17 3.55(3) no . 2_657 H9 H24 3.59(3) no . 1_455 H9 H34 2.56(3) no . 2_667 H10 C4 3.110(17) no . 2_667 H10 C5 3.090(17) no . 2_667 H10 C6 3.220(17) no . 2_667 H10 H5 2.35(3) no . 2_667 H10 H8 2.69(3) no . 2_667 H10 H10 2.54(3) no . 2_667 H11 H8 2.93(3) no . 2_667 H11 H37 3.58(3) no . 1_455 H11 H38 3.47(3) no . 1_455 H12 C4 3.518(17) no . 2_667 H12 C21 3.135(16) no . 1_455 H12 C22 3.541(16) no . 1_455 H12 H5 2.96(3) no . 2_667 H12 H6 3.33(3) no . 2_667 H12 H8 3.24(3) no . 2_667 H12 H23 2.68(3) no . 1_455 H12 H24 3.44(3) no . 1_455 H12 H37 3.42(3) no . 1_455 H14 C11 3.387(16) no . 2_656 H14 C12 3.490(17) no . 2_656 H14 C41 3.494(17) no . 2_756 H14 C42 3.204(17) no . 2_756 H14 H15 3.15(3) no . 2_656 H14 H16 3.35(3) no . 2_656 H14 H39 3.05(3) no . 2_756 H14 H40 2.42(3) no . 2_756 H15 C10 3.418(16) no . 2_656 H15 C11 3.324(16) no . 2_656 H15 C16 3.452(16) no . 2_656 H15 C41 2.965(16) no . 2_756 H15 C42 3.311(16) no . 2_756 H15 H14 3.15(3) no . 2_656 H15 H15 3.08(3) no . 2_656 H15 H25 3.20(3) no . 2_757 H15 H30 3.05(3) no . 2_656 H15 H39 2.32(3) no . 2_756 H15 H40 3.02(3) no . 2_756 H16 C29 3.291(17) no . 2_656 H16 C30 3.224(17) no . 2_656 H16 C33 3.234(16) no . 1_545 H16 C34 2.921(17) no . 1_545 H16 C44 3.396(16) no . 2_656 H16 H14 3.35(3) no . 2_656 H16 H29 2.76(3) no . 2_656 H16 H30 2.56(3) no . 2_656 H16 H33 3.28(3) no . 1_545 H16 H34 2.67(3) no . 1_545 H16 H42 2.46(3) no . 2_656 H17 N4 3.011(16) no . 2_657 H17 C33 3.131(16) no . 1_545 H17 C34 3.170(17) no . 1_545 H17 C43 3.297(16) no . 2_656 H17 C44 3.479(16) no . 2_656 H17 H9 3.55(3) no . 2_657 H17 H19 3.03(3) no . 2_657 H17 H26 3.07(3) no . 2_657 H17 H33 2.53(3) no . 1_545 H17 H34 2.62(3) no . 1_545 H17 H41 2.55(3) no . 2_656 H17 H42 3.00(3) no . 2_656 H18 N4 2.795(15) no . 2_657 H18 C17 3.049(15) no . 2_657 H18 C18 3.044(15) no . 2_657 H18 C20 3.425(16) no . 1_455 H18 H19 2.60(3) no . 2_657 H18 H20 3.05(3) no . 2_657 H18 H22 2.58(3) no . 1_455 H18 H23 2.92(3) no . 1_455 H18 H24 3.28(3) no . 2_757 H18 H38 3.59(3) no . 1_455 H18 H41 3.40(3) no . 2_656 H19 C13 3.229(16) no . 2_657 H19 C14 3.006(16) no . 2_657 H19 H17 3.03(3) no . 2_657 H19 H18 2.60(3) no . 2_657 H19 H24 2.88(3) no . 1_455 H20 C21 3.359(17) no . 2_757 H20 H18 3.05(3) no . 2_657 H20 H23 3.42(3) no . 1_455 H20 H23 2.97(3) no . 2_757 H20 H24 3.56(3) no . 1_455 H22 N3 3.428(18) no . 1_655 H22 C14 3.345(19) no . 1_655 H22 H18 2.58(3) no . 1_655 H23 N3 2.67(2) no . 1_655 H23 C7 3.507(19) no . 1_655 H23 C8 3.52(2) no . 1_655 H23 C14 3.60(2) no . 1_655 H23 C15 3.59(2) no . 1_655 H23 H12 2.68(3) no . 1_655 H23 H18 2.92(3) no . 1_655 H23 H20 3.42(3) no . 1_655 H23 H20 2.97(3) no . 2_757 H24 N3 3.48(2) no . 2_757 H24 C11 3.427(19) no . 2_757 H24 C12 3.396(19) no . 2_757 H24 C13 3.115(19) no . 2_757 H24 C14 2.86(2) no . 2_757 H24 C15 2.87(2) no . 2_757 H24 C16 3.167(19) no . 2_757 H24 H9 3.59(3) no . 1_655 H24 H12 3.44(3) no . 1_655 H24 H18 3.28(3) no . 2_757 H24 H19 2.88(3) no . 1_655 H24 H20 3.56(3) no . 1_655 H25 C11 3.14(2) no . 2_757 H25 C12 3.40(2) no . 2_757 H25 C16 3.57(3) no . 2_757 H25 C42 3.33(2) no . 1_556 H25 H4 3.53(3) no . 2_767 H25 H15 3.20(3) no . 2_757 H25 H27 3.50(3) no . 2_767 H25 H40 3.08(3) no . 1_556 H26 C42 3.379(18) no . 1_556 H26 C43 2.925(18) no . 1_556 H26 H4 2.85(3) no . 2_767 H26 H17 3.07(3) no . 2_657 H26 H27 3.20(3) no . 2_767 H26 H33 3.11(3) no . 2_667 H26 H40 3.39(3) no . 1_556 H26 H41 2.57(3) no . 1_556 H27 H25 3.50(3) no . 2_767 H27 H26 3.20(3) no . 2_767 H27 H31 3.16(3) no . 2_666 H27 H32 3.32(3) no . 1_655 H27 H33 3.43(3) no . 1_655 H28 C31 3.282(15) no . 2_666 H28 C32 3.243(15) no . 1_655 H28 C32 3.197(15) no . 2_666 H28 H31 3.19(3) no . 2_666 H28 H32 2.46(3) no . 1_655 H28 H32 3.01(3) no . 2_666 H29 C32 3.513(15) no . 2_666 H29 C33 3.567(15) no . 2_666 H29 H16 2.76(3) no . 2_656 H30 N5 3.500(16) no . 2_666 H30 C11 3.538(17) no . 2_656 H30 C12 3.320(17) no . 2_656 H30 C35 3.440(16) no . 2_666 H30 C41 3.599(16) no . 1_455 H30 H15 3.05(3) no . 2_656 H30 H16 2.56(3) no . 2_656 H30 H38 3.49(3) no . 1_455 H30 H39 3.40(3) no . 1_455 H31 N6 3.505(16) no . 1_455 H31 C27 3.431(16) no . 2_666 H31 C28 3.384(16) no . 2_666 H31 C40 3.301(16) no . 1_455 H31 C41 3.495(16) no . 1_455 H31 C45 3.097(16) no . 1_455 H31 C46 2.999(16) no . 1_455 H31 H27 3.16(3) no . 2_666 H31 H28 3.19(3) no . 2_666 H31 H32 3.54(3) no . 2_566 H32 N6 3.228(17) no . 1_455 H32 C27 3.291(18) no . 1_455 H32 C32 3.098(18) no . 2_566 H32 C38 3.319(17) no . 1_455 H32 H27 3.32(3) no . 1_455 H32 H28 2.46(3) no . 1_455 H32 H28 3.01(3) no . 2_666 H32 H31 3.54(3) no . 2_566 H32 H32 2.23(3) no . 2_566 H32 H36 3.20(3) no . 1_455 H33 C13 3.380(18) no . 1_565 H33 C44 3.504(19) no . 2_666 H33 H7 3.39(3) no . 2_667 H33 H16 3.28(3) no . 1_565 H33 H17 2.53(3) no . 1_565 H33 H26 3.11(3) no . 2_667 H33 H27 3.43(3) no . 1_455 H33 H36 3.03(3) no . 1_455 H33 H42 3.05(3) no . 2_666 H34 C5 3.495(17) no . 2_667 H34 C6 3.392(18) no . 2_667 H34 C12 3.020(18) no . 1_565 H34 C13 2.982(18) no . 1_565 H34 H7 3.36(3) no . 2_667 H34 H8 3.13(3) no . 2_667 H34 H9 2.56(3) no . 2_667 H34 H16 2.67(3) no . 1_565 H34 H17 2.62(3) no . 1_565 H35 C4 3.477(15) no . 2_767 H35 H3 3.29(2) no . 2_767 H35 H6 2.81(3) no . 2_767 H35 H7 2.93(2) no . 2_767 H36 C5 3.251(16) no . 2_767 H36 C32 3.225(16) no . 1_655 H36 C33 3.141(16) no . 1_655 H36 H6 3.47(3) no . 2_767 H36 H7 2.34(3) no . 2_767 H36 H8 3.49(3) no . 2_767 H36 H32 3.20(3) no . 1_655 H36 H33 3.03(3) no . 1_655 H37 C4 3.174(17) no . 2_767 H37 C5 3.097(17) no . 2_767 H37 H6 2.46(3) no . 2_767 H37 H7 2.95(3) no . 2_767 H37 H8 2.74(3) no . 2_767 H37 H11 3.58(3) no . 1_655 H37 H12 3.42(3) no . 1_655 H38 N3 2.547(19) no . 1_655 H38 C7 3.586(18) no . 1_655 H38 C8 2.899(18) no . 1_655 H38 C9 3.513(19) no . 1_655 H38 C14 3.441(19) no . 1_655 H38 C15 2.828(19) no . 1_655 H38 C16 3.431(19) no . 1_655 H38 H11 3.47(3) no . 1_655 H38 H18 3.59(3) no . 1_655 H38 H30 3.49(3) no . 1_655 H39 C11 3.369(18) no . 1_655 H39 C11 3.292(18) no . 2_756 H39 C15 3.406(17) no . 1_655 H39 C16 3.218(18) no . 1_655 H39 H14 3.05(3) no . 2_756 H39 H15 2.32(3) no . 2_756 H39 H30 3.40(3) no . 1_655 H39 H41 3.40(3) no . 2_756 H40 C10 3.03(2) no . 2_756 H40 C11 3.554(19) no . 2_756 H40 C16 3.59(2) no . 2_756 H40 C23 3.37(2) no . 1_554 H40 C24 3.52(2) no . 1_554 H40 C43 3.54(2) no . 2_756 H40 C44 3.48(2) no . 2_756 H40 H14 2.42(3) no . 2_756 H40 H15 3.02(3) no . 2_756 H40 H25 3.08(3) no . 1_554 H40 H26 3.39(3) no . 1_554 H41 C12 3.417(17) no . 2_656 H41 C13 2.773(17) no . 2_656 H41 C14 3.250(17) no . 2_656 H41 C24 3.180(17) no . 1_554 H41 C41 3.421(17) no . 2_756 H41 H17 2.55(3) no . 2_656 H41 H18 3.40(3) no . 2_656 H41 H26 2.57(3) no . 1_554 H41 H39 3.40(3) no . 2_756 H42 C12 2.885(17) no . 2_656 H42 C13 3.185(17) no . 2_656 H42 C33 3.393(17) no . 2_666 H42 H16 2.46(3) no . 2_656 H42 H17 3.00(3) no . 2_656 H42 H33 3.05(3) no . 2_666 _database_code_depnum_ccdc_archive 'CCDC 896806' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_General2 #TrackingRef '13325_web_deposit_cif_file_1_YujiMikata_1345169473.TQDACHZnCIF.cif' _audit_creation_date 2012-05-31 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== data_TQDACH-ZnClO4-111011-2 #TrackingRef '13325_web_deposit_cif_file_1_YujiMikata_1345169473.TQDACHZnCIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C47 H46 Cl2 N6 O9 Zn' _chemical_formula_moiety 'C47 H46 Cl2 N6 O9 Zn' _chemical_formula_weight 975.20 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 11.522(3) _cell_length_b 11.821(3) _cell_length_c 17.615(4) _cell_angle_alpha 102.860(3) _cell_angle_beta 94.7431(16) _cell_angle_gamma 112.892(2) _cell_volume 2116.2(9) _cell_formula_units_Z 2 _cell_measurement_reflns_used 6477 _cell_measurement_theta_min 3.07 _cell_measurement_theta_max 27.49 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description unknown _exptl_crystal_colour colorless _exptl_crystal_size_max 0.600 _exptl_crystal_size_mid 0.600 _exptl_crystal_size_min 0.600 _exptl_crystal_density_diffrn 1.530 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1012.00 _exptl_absorpt_coefficient_mu 0.774 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.490 _exptl_absorpt_correction_T_max 0.628 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 16476 _diffrn_reflns_av_R_equivalents 0.0174 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_max 0.949 _diffrn_measured_fraction_theta_full 0.949 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 9221 _reflns_number_gt 8296 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0370 _refine_ls_wR_factor_ref 0.0971 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 9221 _refine_ls_number_parameters 586 _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0444P)^2^+1.5664P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.003 _refine_diff_density_max 1.340 _refine_diff_density_min -0.580 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Zn Zn 0.2839 1.4301 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.978382(19) 1.002809(19) 0.253816(13) 0.01579(7) Uani 1.0 2 d . . . Cl1 Cl 0.69867(4) 1.38180(4) 0.51144(3) 0.02078(11) Uani 1.0 2 d . . . Cl2 Cl 1.37867(5) 0.82323(5) 0.07409(3) 0.02361(11) Uani 1.0 2 d . . . O1 O 0.69574(15) 1.42573(14) 0.59425(9) 0.0280(4) Uani 1.0 2 d . . . O2 O 0.65305(15) 1.24483(14) 0.48859(9) 0.0292(4) Uani 1.0 2 d . . . O3 O 0.61672(16) 1.41659(15) 0.46467(10) 0.0326(4) Uani 1.0 2 d . . . O4 O 0.82772(15) 1.43843(18) 0.49859(10) 0.0418(5) Uani 1.0 2 d . . . O5 O 1.37916(17) 0.84109(17) -0.00391(10) 0.0356(4) Uani 1.0 2 d . . . O6 O 1.41755(16) 0.72116(16) 0.07696(11) 0.0353(4) Uani 1.0 2 d . . . O7 O 1.46682(17) 0.93836(17) 0.13176(12) 0.0431(5) Uani 1.0 2 d . . . O8 O 1.25158(15) 0.78927(17) 0.09062(11) 0.0387(4) Uani 1.0 2 d . . . O9 O 1.2087(3) 0.49536(18) 0.08798(13) 0.0525(6) Uani 1.0 2 d . . . N1 N 0.80343(14) 1.03096(14) 0.22503(9) 0.0150(3) Uani 1.0 2 d . . . N2 N 1.04543(14) 1.20398(14) 0.31771(9) 0.0148(3) Uani 1.0 2 d . . . N3 N 0.83282(15) 0.81209(15) 0.20543(9) 0.0167(3) Uani 1.0 2 d . . . N4 N 1.00617(15) 1.05080(15) 0.13582(9) 0.0167(3) Uani 1.0 2 d . . . N5 N 1.17482(14) 1.05572(15) 0.29883(9) 0.0155(3) Uani 1.0 2 d . . . N6 N 0.92933(15) 0.98942(15) 0.38713(10) 0.0174(4) Uani 1.0 2 d . . . C1 C 0.81864(17) 1.16078(17) 0.27016(11) 0.0157(4) Uani 1.0 2 d . . . C2 C 0.95990(17) 1.25680(17) 0.28546(11) 0.0155(4) Uani 1.0 2 d . . . C3 C 0.97890(18) 1.38845(18) 0.33548(12) 0.0186(4) Uani 1.0 2 d . . . C4 C 0.89340(19) 1.43814(18) 0.29573(13) 0.0215(4) Uani 1.0 2 d . . . C5 C 0.75353(19) 1.34439(18) 0.28232(12) 0.0207(4) Uani 1.0 2 d . . . C6 C 0.73268(18) 1.21242(18) 0.23148(11) 0.0180(4) Uani 1.0 2 d . . . C7 C 0.70122(17) 0.92610(17) 0.24495(12) 0.0168(4) Uani 1.0 2 d . . . C8 C 0.71751(18) 0.80382(18) 0.21672(11) 0.0176(4) Uani 1.0 2 d . . . C9 C 0.60878(19) 0.68630(19) 0.19971(13) 0.0225(4) Uani 1.0 2 d . . . C10 C 0.6199(2) 0.57548(19) 0.16800(13) 0.0248(5) Uani 1.0 2 d . . . C11 C 0.7534(2) 0.46999(19) 0.11049(13) 0.0239(5) Uani 1.0 2 d . . . C12 C 0.8688(3) 0.4803(2) 0.09095(12) 0.0250(5) Uani 1.0 2 d . . . C13 C 0.9738(2) 0.6003(2) 0.10973(12) 0.0224(4) Uani 1.0 2 d . . . C14 C 0.96222(19) 0.70941(18) 0.14831(11) 0.0189(4) Uani 1.0 2 d . . . C15 C 0.84483(18) 0.70141(17) 0.16946(11) 0.0167(4) Uani 1.0 2 d . . . C16 C 0.73804(19) 0.57995(18) 0.14994(12) 0.0201(4) Uani 1.0 2 d . . . C17 C 0.78311(18) 1.00773(18) 0.13765(11) 0.0173(4) Uani 1.0 2 d . . . C18 C 0.90647(18) 1.07149(17) 0.10991(11) 0.0158(4) Uani 1.0 2 d . . . C19 C 0.90957(19) 1.14691(18) 0.05793(11) 0.0195(4) Uani 1.0 2 d . . . C20 C 1.0223(2) 1.20719(19) 0.03443(12) 0.0222(4) Uani 1.0 2 d . . . C21 C 1.2475(2) 1.2406(2) 0.03216(12) 0.0246(5) Uani 1.0 2 d . . . C22 C 1.3472(2) 1.2115(2) 0.05204(13) 0.0259(5) Uani 1.0 2 d . . . C23 C 1.3333(2) 1.1243(2) 0.09746(12) 0.0237(5) Uani 1.0 2 d . . . C24 C 1.22183(19) 1.07104(19) 0.12465(12) 0.0202(4) Uani 1.0 2 d . . . C25 C 1.11776(18) 1.10213(17) 0.10676(11) 0.0170(4) Uani 1.0 2 d . . . C26 C 1.12957(19) 1.18511(18) 0.05771(11) 0.0194(4) Uani 1.0 2 d . . . C27 C 1.17643(17) 1.26334(17) 0.30244(12) 0.0172(4) Uani 1.0 2 d . . . C28 C 1.24533(18) 1.17920(18) 0.30881(11) 0.0170(4) Uani 1.0 2 d . . . C29 C 1.38023(18) 1.23473(19) 0.32594(12) 0.0206(4) Uani 1.0 2 d . . . C30 C 1.44266(18) 1.16007(19) 0.33341(12) 0.0210(4) Uani 1.0 2 d . . . C31 C 1.43090(19) 0.9499(2) 0.34260(12) 0.0232(5) Uani 1.0 2 d . . . C32 C 1.3587(2) 0.8261(2) 0.34116(12) 0.0246(5) Uani 1.0 2 d . . . C33 C 1.2235(2) 0.7774(2) 0.32518(12) 0.0219(4) Uani 1.0 2 d . . . C34 C 1.16365(19) 0.85232(18) 0.31068(11) 0.0185(4) Uani 1.0 2 d . . . C35 C 1.23591(18) 0.97983(18) 0.31121(11) 0.0164(4) Uani 1.0 2 d . . . C36 C 1.37189(18) 1.02992(19) 0.32783(11) 0.0190(4) Uani 1.0 2 d . . . C37 C 1.05331(18) 1.21423(18) 0.40421(11) 0.0176(4) Uani 1.0 2 d . . . C38 C 0.94357(18) 1.10706(18) 0.42131(11) 0.0161(4) Uani 1.0 2 d . . . C39 C 0.86377(19) 1.13539(19) 0.47217(11) 0.0195(4) Uani 1.0 2 d . . . C40 C 0.76482(19) 1.03661(19) 0.48638(11) 0.0199(4) Uani 1.0 2 d . . . C41 C 0.65256(19) 0.80352(19) 0.47047(12) 0.0215(4) Uani 1.0 2 d . . . C42 C 0.6462(2) 0.6837(2) 0.44248(13) 0.0232(4) Uani 1.0 2 d . . . C43 C 0.7369(2) 0.66477(19) 0.39775(12) 0.0225(4) Uani 1.0 2 d . . . C44 C 0.82952(19) 0.76511(19) 0.37973(12) 0.0207(4) Uani 1.0 2 d . . . C45 C 0.83793(18) 0.89034(18) 0.40728(11) 0.0170(4) Uani 1.0 2 d . . . C46 C 0.75078(18) 0.91041(18) 0.45566(11) 0.0175(4) Uani 1.0 2 d . . . C47 C 1.2323(3) 0.5118(3) 0.17187(18) 0.0471(7) Uani 1.0 2 d . . . H1 H 0.7953 1.1545 0.3230 0.0188 Uiso 1.0 2 calc R . . H2 H 0.9809 1.2668 0.2327 0.0186 Uiso 1.0 2 calc R . . H3 H 0.9584 1.3827 0.3884 0.0223 Uiso 1.0 2 calc R . . H4 H 1.0698 1.4492 0.3431 0.0223 Uiso 1.0 2 calc R . . H5 H 0.9058 1.5224 0.3297 0.0257 Uiso 1.0 2 calc R . . H6 H 0.9173 1.4493 0.2443 0.0257 Uiso 1.0 2 calc R . . H7 H 0.6987 1.3763 0.2555 0.0248 Uiso 1.0 2 calc R . . H8 H 0.7283 1.3375 0.3341 0.0248 Uiso 1.0 2 calc R . . H9 H 0.7521 1.2184 0.1784 0.0216 Uiso 1.0 2 calc R . . H10 H 0.6416 1.1523 0.2244 0.0216 Uiso 1.0 2 calc R . . H11 H 0.6163 0.9151 0.2193 0.0201 Uiso 1.0 2 calc R . . H12 H 0.7055 0.9470 0.3030 0.0201 Uiso 1.0 2 calc R . . H13 H 0.5286 0.6843 0.2102 0.0270 Uiso 1.0 2 calc R . . H14 H 0.5481 0.4955 0.1582 0.0298 Uiso 1.0 2 calc R . . H15 H 0.6831 0.3884 0.0975 0.0286 Uiso 1.0 2 calc R . . H16 H 0.8780 0.4058 0.0645 0.0300 Uiso 1.0 2 calc R . . H17 H 1.0534 0.6063 0.0957 0.0269 Uiso 1.0 2 calc R . . H18 H 1.0337 0.7901 0.1606 0.0227 Uiso 1.0 2 calc R . . H19 H 0.7210 1.0407 0.1212 0.0207 Uiso 1.0 2 calc R . . H20 H 0.7459 0.9146 0.1120 0.0207 Uiso 1.0 2 calc R . . H21 H 0.8346 1.1558 0.0395 0.0234 Uiso 1.0 2 calc R . . H22 H 1.0282 1.2636 0.0026 0.0266 Uiso 1.0 2 calc R . . H23 H 1.2569 1.2986 0.0010 0.0295 Uiso 1.0 2 calc R . . H24 H 1.4261 1.2500 0.0353 0.0311 Uiso 1.0 2 calc R . . H25 H 1.4022 1.1020 0.1094 0.0284 Uiso 1.0 2 calc R . . H26 H 1.2145 1.0131 0.1556 0.0242 Uiso 1.0 2 calc R . . H27 H 1.2242 1.3481 0.3414 0.0207 Uiso 1.0 2 calc R . . H28 H 1.1726 1.2759 0.2487 0.0207 Uiso 1.0 2 calc R . . H29 H 1.4271 1.3235 0.3322 0.0247 Uiso 1.0 2 calc R . . H30 H 1.5337 1.1955 0.3424 0.0252 Uiso 1.0 2 calc R . . H31 H 1.5218 0.9827 0.3537 0.0278 Uiso 1.0 2 calc R . . H32 H 1.3992 0.7731 0.3509 0.0296 Uiso 1.0 2 calc R . . H33 H 1.1734 0.6915 0.3245 0.0263 Uiso 1.0 2 calc R . . H34 H 1.0726 0.8180 0.3002 0.0222 Uiso 1.0 2 calc R . . H35 H 1.0535 1.2969 0.4320 0.0211 Uiso 1.0 2 calc R . . H36 H 1.1352 1.2136 0.4255 0.0211 Uiso 1.0 2 calc R . . H37 H 0.8787 1.2214 0.4960 0.0234 Uiso 1.0 2 calc R . . H38 H 0.7059 1.0530 0.5168 0.0239 Uiso 1.0 2 calc R . . H39 H 0.5911 0.8158 0.5001 0.0257 Uiso 1.0 2 calc R . . H40 H 0.5808 0.6130 0.4530 0.0279 Uiso 1.0 2 calc R . . H41 H 0.7337 0.5814 0.3800 0.0270 Uiso 1.0 2 calc R . . H42 H 0.8883 0.7503 0.3486 0.0248 Uiso 1.0 2 calc R . . H43 H 1.2634 0.6026 0.2000 0.0566 Uiso 1.0 2 calc R . . H44 H 1.2971 0.4812 0.1850 0.0566 Uiso 1.0 2 calc R . . H45 H 1.1525 0.4629 0.1879 0.0566 Uiso 1.0 2 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Zn1 0.01287(11) 0.01325(11) 0.01961(13) 0.00519(9) 0.00105(9) 0.00270(9) Cl1 0.0182(3) 0.0187(3) 0.0212(3) 0.00590(18) 0.00241(18) 0.00134(18) Cl2 0.0185(3) 0.0226(3) 0.0295(3) 0.00851(19) 0.0017(2) 0.0079(2) O1 0.0296(8) 0.0259(8) 0.0219(8) 0.0076(7) 0.0076(7) 0.0005(6) O2 0.0349(9) 0.0197(8) 0.0314(9) 0.0148(7) -0.0020(7) 0.0008(7) O3 0.0373(9) 0.0253(8) 0.0366(10) 0.0145(7) -0.0015(8) 0.0116(7) O4 0.0201(8) 0.0512(11) 0.0326(10) 0.0001(8) 0.0097(7) -0.0033(8) O5 0.0419(10) 0.0400(10) 0.0319(9) 0.0211(8) 0.0075(8) 0.0161(8) O6 0.0356(9) 0.0335(9) 0.0483(11) 0.0228(8) 0.0092(8) 0.0175(8) O7 0.0359(10) 0.0305(9) 0.0469(12) 0.0088(8) -0.0176(9) -0.0011(8) O8 0.0232(8) 0.0415(10) 0.0568(12) 0.0146(8) 0.0152(8) 0.0194(9) O9 0.0676(14) 0.0366(11) 0.0537(13) 0.0212(10) 0.0172(11) 0.0124(10) N1 0.0140(8) 0.0130(7) 0.0166(8) 0.0047(6) 0.0031(7) 0.0031(6) N2 0.0133(7) 0.0159(8) 0.0147(8) 0.0058(6) 0.0027(6) 0.0042(6) N3 0.0167(8) 0.0159(8) 0.0164(8) 0.0064(7) 0.0013(7) 0.0037(7) N4 0.0185(8) 0.0163(8) 0.0150(8) 0.0078(7) 0.0033(7) 0.0029(6) N5 0.0132(7) 0.0175(8) 0.0155(8) 0.0065(6) 0.0021(7) 0.0041(6) N6 0.0170(8) 0.0169(8) 0.0184(8) 0.0075(7) 0.0044(7) 0.0043(7) C1 0.0162(9) 0.0142(9) 0.0155(9) 0.0066(7) 0.0021(8) 0.0020(7) C2 0.0142(9) 0.0144(9) 0.0171(9) 0.0060(7) 0.0024(8) 0.0033(7) C3 0.0178(9) 0.0152(9) 0.0203(10) 0.0063(8) 0.0017(8) 0.0021(8) C4 0.0212(10) 0.0159(9) 0.0280(11) 0.0085(8) 0.0052(9) 0.0059(8) C5 0.0203(10) 0.0180(9) 0.0245(11) 0.0103(8) 0.0038(8) 0.0036(8) C6 0.0182(9) 0.0185(9) 0.0176(10) 0.0096(8) 0.0012(8) 0.0029(8) C7 0.0116(8) 0.0176(9) 0.0200(10) 0.0049(7) 0.0028(8) 0.0052(8) C8 0.0151(9) 0.0159(9) 0.0187(10) 0.0044(8) 0.0003(8) 0.0039(8) C9 0.0152(9) 0.0194(10) 0.0305(12) 0.0045(8) 0.0041(9) 0.0078(9) C10 0.0203(10) 0.0162(10) 0.0322(12) 0.0026(8) 0.0018(9) 0.0062(9) C11 0.0277(11) 0.0152(9) 0.0251(11) 0.0072(8) 0.0016(9) 0.0035(8) C12 0.0355(12) 0.0201(10) 0.0211(11) 0.0151(9) 0.0040(9) 0.0029(8) C13 0.0271(11) 0.0245(10) 0.0205(10) 0.0142(9) 0.0065(9) 0.0084(8) C14 0.0204(10) 0.0184(9) 0.0172(10) 0.0076(8) 0.0018(8) 0.0050(8) C15 0.0200(9) 0.0148(9) 0.0142(9) 0.0069(8) -0.0006(8) 0.0037(7) C16 0.0206(10) 0.0170(9) 0.0198(10) 0.0058(8) 0.0001(8) 0.0044(8) C17 0.0173(9) 0.0182(9) 0.0150(9) 0.0077(8) 0.0005(8) 0.0028(7) C18 0.0177(9) 0.0158(9) 0.0120(9) 0.0075(7) 0.0009(7) 0.0000(7) C19 0.0224(10) 0.0206(10) 0.0172(10) 0.0116(8) 0.0022(8) 0.0042(8) C20 0.0310(11) 0.0224(10) 0.0162(10) 0.0132(9) 0.0063(9) 0.0068(8) C21 0.0286(11) 0.0230(10) 0.0201(11) 0.0083(9) 0.0101(9) 0.0046(8) C22 0.0219(10) 0.0249(11) 0.0241(11) 0.0051(9) 0.0091(9) 0.0009(9) C23 0.0205(10) 0.0263(11) 0.0215(11) 0.0108(9) 0.0045(9) -0.0006(8) C24 0.0209(10) 0.0216(10) 0.0175(10) 0.0101(8) 0.0043(8) 0.0021(8) C25 0.0170(9) 0.0162(9) 0.0145(9) 0.0060(8) 0.0023(8) -0.0002(7) C26 0.0229(10) 0.0189(9) 0.0144(9) 0.0085(8) 0.0050(8) 0.0008(8) C27 0.0137(9) 0.0144(9) 0.0199(10) 0.0033(7) 0.0014(8) 0.0031(7) C28 0.0151(9) 0.0181(9) 0.0159(9) 0.0056(8) 0.0034(8) 0.0036(8) C29 0.0150(9) 0.0216(10) 0.0223(10) 0.0046(8) 0.0034(8) 0.0063(8) C30 0.0123(9) 0.0274(11) 0.0197(10) 0.0061(8) 0.0026(8) 0.0041(8) C31 0.0181(10) 0.0329(11) 0.0227(11) 0.0152(9) 0.0053(9) 0.0065(9) C32 0.0275(11) 0.0324(11) 0.0229(11) 0.0208(10) 0.0066(9) 0.0084(9) C33 0.0260(11) 0.0223(10) 0.0195(10) 0.0125(9) 0.0047(9) 0.0053(8) C34 0.0177(9) 0.0216(10) 0.0169(10) 0.0093(8) 0.0040(8) 0.0045(8) C35 0.0166(9) 0.0198(9) 0.0138(9) 0.0091(8) 0.0038(8) 0.0035(7) C36 0.0159(9) 0.0266(10) 0.0155(10) 0.0103(8) 0.0037(8) 0.0051(8) C37 0.0179(9) 0.0175(9) 0.0145(9) 0.0063(8) 0.0003(8) 0.0024(7) C38 0.0165(9) 0.0187(9) 0.0131(9) 0.0082(8) 0.0004(8) 0.0038(7) C39 0.0237(10) 0.0206(10) 0.0160(10) 0.0121(8) 0.0044(8) 0.0032(8) C40 0.0232(10) 0.0246(10) 0.0159(10) 0.0138(9) 0.0062(8) 0.0052(8) C41 0.0196(10) 0.0258(10) 0.0221(11) 0.0106(8) 0.0079(8) 0.0090(9) C42 0.0211(10) 0.0229(10) 0.0263(11) 0.0071(8) 0.0075(9) 0.0110(9) C43 0.0253(10) 0.0183(10) 0.0253(11) 0.0106(8) 0.0064(9) 0.0056(8) C44 0.0224(10) 0.0209(10) 0.0218(10) 0.0115(8) 0.0080(8) 0.0059(8) C45 0.0170(9) 0.0191(9) 0.0159(9) 0.0080(8) 0.0028(8) 0.0060(8) C46 0.0187(9) 0.0215(10) 0.0149(9) 0.0103(8) 0.0041(8) 0.0062(8) C47 0.0507(17) 0.0387(15) 0.0524(18) 0.0159(13) 0.0202(14) 0.0148(13) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2006)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Zn1 N1 2.2043(19) yes . . Zn1 N2 2.1804(16) yes . . Zn1 N3 2.1421(14) yes . . Zn1 N4 2.2887(18) yes . . Zn1 N5 2.1269(17) yes . . Cl1 O1 1.4433(17) yes . . Cl1 O2 1.4397(17) yes . . Cl1 O3 1.437(3) yes . . Cl1 O4 1.4349(18) yes . . Cl2 O5 1.436(2) yes . . Cl2 O6 1.450(3) yes . . Cl2 O7 1.4333(16) yes . . Cl2 O8 1.4337(19) yes . . O9 C47 1.435(4) yes . . N1 C1 1.497(3) yes . . N1 C7 1.474(3) yes . . N1 C17 1.484(3) yes . . N2 C2 1.493(3) yes . . N2 C27 1.473(3) yes . . N2 C37 1.494(3) yes . . N3 C8 1.329(3) yes . . N3 C15 1.385(3) yes . . N4 C18 1.330(3) yes . . N4 C25 1.387(3) yes . . N5 C28 1.327(3) yes . . N5 C35 1.379(4) yes . . N6 C38 1.325(3) yes . . N6 C45 1.376(3) yes . . C1 C2 1.538(3) yes . . C1 C6 1.537(4) yes . . C2 C3 1.529(3) yes . . C3 C4 1.525(4) yes . . C4 C5 1.521(3) yes . . C5 C6 1.531(3) yes . . C7 C8 1.509(4) yes . . C8 C9 1.410(3) yes . . C9 C10 1.364(4) yes . . C10 C16 1.407(4) yes . . C11 C12 1.366(4) yes . . C11 C16 1.415(4) yes . . C12 C13 1.405(3) yes . . C13 C14 1.379(4) yes . . C14 C15 1.406(4) yes . . C15 C16 1.425(3) yes . . C17 C18 1.507(3) yes . . C18 C19 1.407(4) yes . . C19 C20 1.366(3) yes . . C20 C26 1.407(4) yes . . C21 C22 1.362(4) yes . . C21 C26 1.421(3) yes . . C22 C23 1.411(4) yes . . C23 C24 1.372(3) yes . . C24 C25 1.416(4) yes . . C25 C26 1.421(4) yes . . C27 C28 1.510(4) yes . . C28 C29 1.407(3) yes . . C29 C30 1.358(4) yes . . C30 C36 1.409(3) yes . . C31 C32 1.366(3) yes . . C31 C36 1.416(4) yes . . C32 C33 1.413(4) yes . . C33 C34 1.368(4) yes . . C34 C35 1.408(3) yes . . C35 C36 1.420(3) yes . . C37 C38 1.510(3) yes . . C38 C39 1.415(4) yes . . C39 C40 1.367(3) yes . . C40 C46 1.408(3) yes . . C41 C42 1.362(4) yes . . C41 C46 1.424(3) yes . . C42 C43 1.416(4) yes . . C43 C44 1.373(3) yes . . C44 C45 1.413(4) yes . . C45 C46 1.424(3) yes . . C1 H1 1.000 no . . C2 H2 1.000 no . . C3 H3 0.990 no . . C3 H4 0.990 no . . C4 H5 0.990 no . . C4 H6 0.990 no . . C5 H7 0.990 no . . C5 H8 0.990 no . . C6 H9 0.990 no . . C6 H10 0.990 no . . C7 H11 0.990 no . . C7 H12 0.990 no . . C9 H13 0.950 no . . C10 H14 0.950 no . . C11 H15 0.950 no . . C12 H16 0.950 no . . C13 H17 0.950 no . . C14 H18 0.950 no . . C17 H19 0.990 no . . C17 H20 0.990 no . . C19 H21 0.950 no . . C20 H22 0.950 no . . C21 H23 0.950 no . . C22 H24 0.950 no . . C23 H25 0.950 no . . C24 H26 0.950 no . . C27 H27 0.990 no . . C27 H28 0.990 no . . C29 H29 0.950 no . . C30 H30 0.950 no . . C31 H31 0.950 no . . C32 H32 0.950 no . . C33 H33 0.950 no . . C34 H34 0.950 no . . C37 H35 0.990 no . . C37 H36 0.990 no . . C39 H37 0.950 no . . C40 H38 0.950 no . . C41 H39 0.950 no . . C42 H40 0.950 no . . C43 H41 0.950 no . . C44 H42 0.950 no . . C47 H43 0.980 no . . C47 H44 0.980 no . . C47 H45 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 N1 Zn1 N2 80.02(6) yes . . . N1 Zn1 N3 76.43(7) yes . . . N1 Zn1 N4 79.89(7) yes . . . N1 Zn1 N5 157.13(6) yes . . . N2 Zn1 N3 152.98(7) yes . . . N2 Zn1 N4 91.71(7) yes . . . N2 Zn1 N5 77.43(7) yes . . . N3 Zn1 N4 96.97(6) yes . . . N3 Zn1 N5 126.39(8) yes . . . N4 Zn1 N5 96.95(7) yes . . . O1 Cl1 O2 109.42(10) yes . . . O1 Cl1 O3 109.35(12) yes . . . O1 Cl1 O4 109.62(9) yes . . . O2 Cl1 O3 109.07(10) yes . . . O2 Cl1 O4 109.30(12) yes . . . O3 Cl1 O4 110.06(12) yes . . . O5 Cl2 O6 108.95(13) yes . . . O5 Cl2 O7 110.05(12) yes . . . O5 Cl2 O8 109.14(12) yes . . . O6 Cl2 O7 109.11(12) yes . . . O6 Cl2 O8 109.56(12) yes . . . O7 Cl2 O8 110.00(12) yes . . . Zn1 N1 C1 111.12(10) yes . . . Zn1 N1 C7 104.38(14) yes . . . Zn1 N1 C17 104.03(13) yes . . . C1 N1 C7 113.22(16) yes . . . C1 N1 C17 114.33(17) yes . . . C7 N1 C17 108.91(13) yes . . . Zn1 N2 C2 109.39(9) yes . . . Zn1 N2 C27 103.84(12) yes . . . Zn1 N2 C37 108.07(12) yes . . . C2 N2 C27 111.87(16) yes . . . C2 N2 C37 114.46(17) yes . . . C27 N2 C37 108.62(14) yes . . . Zn1 N3 C8 111.98(13) yes . . . Zn1 N3 C15 129.35(14) yes . . . C8 N3 C15 118.58(15) yes . . . Zn1 N4 C18 107.75(13) yes . . . Zn1 N4 C25 130.00(14) yes . . . C18 N4 C25 117.67(19) yes . . . Zn1 N5 C28 111.62(16) yes . . . Zn1 N5 C35 129.48(11) yes . . . C28 N5 C35 118.61(17) yes . . . C38 N6 C45 117.73(19) yes . . . N1 C1 C2 110.03(17) yes . . . N1 C1 C6 114.95(14) yes . . . C2 C1 C6 109.86(17) yes . . . N2 C2 C1 110.51(17) yes . . . N2 C2 C3 114.74(15) yes . . . C1 C2 C3 110.90(18) yes . . . C2 C3 C4 111.10(16) yes . . . C3 C4 C5 109.95(18) yes . . . C4 C5 C6 110.60(19) yes . . . C1 C6 C5 111.18(15) yes . . . N1 C7 C8 109.60(17) yes . . . N3 C8 C7 118.32(15) yes . . . N3 C8 C9 122.9(2) yes . . . C7 C8 C9 118.7(2) yes . . . C8 C9 C10 119.4(3) yes . . . C9 C10 C16 119.79(17) yes . . . C12 C11 C16 120.49(18) yes . . . C11 C12 C13 120.5(3) yes . . . C12 C13 C14 120.6(3) yes . . . C13 C14 C15 120.11(17) yes . . . N3 C15 C14 119.63(15) yes . . . N3 C15 C16 120.9(2) yes . . . C14 C15 C16 119.4(2) yes . . . C10 C16 C11 122.77(17) yes . . . C10 C16 C15 118.2(2) yes . . . C11 C16 C15 119.0(2) yes . . . N1 C17 C18 111.85(14) yes . . . N4 C18 C17 117.10(19) yes . . . N4 C18 C19 123.94(19) yes . . . C17 C18 C19 119.0(2) yes . . . C18 C19 C20 118.8(3) yes . . . C19 C20 C26 119.6(3) yes . . . C22 C21 C26 120.6(3) yes . . . C21 C22 C23 120.0(2) yes . . . C22 C23 C24 121.0(3) yes . . . C23 C24 C25 120.3(3) yes . . . N4 C25 C24 120.3(2) yes . . . N4 C25 C26 121.0(2) yes . . . C24 C25 C26 118.66(19) yes . . . C20 C26 C21 122.0(3) yes . . . C20 C26 C25 118.57(19) yes . . . C21 C26 C25 119.4(3) yes . . . N2 C27 C28 110.08(17) yes . . . N5 C28 C27 117.97(17) yes . . . N5 C28 C29 123.0(3) yes . . . C27 C28 C29 118.99(18) yes . . . C28 C29 C30 119.26(19) yes . . . C29 C30 C36 119.76(19) yes . . . C32 C31 C36 120.8(2) yes . . . C31 C32 C33 119.7(3) yes . . . C32 C33 C34 120.9(2) yes . . . C33 C34 C35 120.53(19) yes . . . N5 C35 C34 120.10(18) yes . . . N5 C35 C36 120.87(18) yes . . . C34 C35 C36 119.0(3) yes . . . C30 C36 C31 122.56(18) yes . . . C30 C36 C35 118.2(3) yes . . . C31 C36 C35 119.11(19) yes . . . N2 C37 C38 112.78(13) yes . . . N6 C38 C37 116.32(19) yes . . . N6 C38 C39 123.74(18) yes . . . C37 C38 C39 119.93(18) yes . . . C38 C39 C40 118.7(2) yes . . . C39 C40 C46 119.6(2) yes . . . C42 C41 C46 120.5(3) yes . . . C41 C42 C43 120.0(2) yes . . . C42 C43 C44 120.9(3) yes . . . C43 C44 C45 120.4(3) yes . . . N6 C45 C44 119.7(2) yes . . . N6 C45 C46 121.7(2) yes . . . C44 C45 C46 118.62(18) yes . . . C40 C46 C41 122.5(2) yes . . . C40 C46 C45 118.03(18) yes . . . C41 C46 C45 119.4(2) yes . . . N1 C1 H1 107.219 no . . . C2 C1 H1 107.217 no . . . C6 C1 H1 107.215 no . . . N2 C2 H2 106.735 no . . . C1 C2 H2 106.743 no . . . C3 C2 H2 106.745 no . . . C2 C3 H3 109.410 no . . . C2 C3 H4 109.416 no . . . C4 C3 H3 109.415 no . . . C4 C3 H4 109.417 no . . . H3 C3 H4 108.021 no . . . C3 C4 H5 109.671 no . . . C3 C4 H6 109.673 no . . . C5 C4 H5 109.676 no . . . C5 C4 H6 109.674 no . . . H5 C4 H6 108.167 no . . . C4 C5 H7 109.529 no . . . C4 C5 H8 109.532 no . . . C6 C5 H7 109.528 no . . . C6 C5 H8 109.526 no . . . H7 C5 H8 108.084 no . . . C1 C6 H9 109.397 no . . . C1 C6 H10 109.404 no . . . C5 C6 H9 109.394 no . . . C5 C6 H10 109.398 no . . . H9 C6 H10 108.013 no . . . N1 C7 H11 109.746 no . . . N1 C7 H12 109.751 no . . . C8 C7 H11 109.752 no . . . C8 C7 H12 109.748 no . . . H11 C7 H12 108.223 no . . . C8 C9 H13 120.319 no . . . C10 C9 H13 120.325 no . . . C9 C10 H14 120.107 no . . . C16 C10 H14 120.100 no . . . C12 C11 H15 119.752 no . . . C16 C11 H15 119.755 no . . . C11 C12 H16 119.765 no . . . C13 C12 H16 119.764 no . . . C12 C13 H17 119.720 no . . . C14 C13 H17 119.711 no . . . C13 C14 H18 119.939 no . . . C15 C14 H18 119.953 no . . . N1 C17 H19 109.240 no . . . N1 C17 H20 109.258 no . . . C18 C17 H19 109.239 no . . . C18 C17 H20 109.249 no . . . H19 C17 H20 107.916 no . . . C18 C19 H21 120.571 no . . . C20 C19 H21 120.579 no . . . C19 C20 H22 120.219 no . . . C26 C20 H22 120.220 no . . . C22 C21 H23 119.721 no . . . C26 C21 H23 119.723 no . . . C21 C22 H24 120.001 no . . . C23 C22 H24 119.993 no . . . C22 C23 H25 119.493 no . . . C24 C23 H25 119.512 no . . . C23 C24 H26 119.866 no . . . C25 C24 H26 119.873 no . . . N2 C27 H27 109.640 no . . . N2 C27 H28 109.640 no . . . C28 C27 H27 109.646 no . . . C28 C27 H28 109.651 no . . . H27 C27 H28 108.152 no . . . C28 C29 H29 120.365 no . . . C30 C29 H29 120.373 no . . . C29 C30 H30 120.122 no . . . C36 C30 H30 120.122 no . . . C32 C31 H31 119.589 no . . . C36 C31 H31 119.585 no . . . C31 C32 H32 120.167 no . . . C33 C32 H32 120.167 no . . . C32 C33 H33 119.560 no . . . C34 C33 H33 119.561 no . . . C33 C34 H34 119.737 no . . . C35 C34 H34 119.736 no . . . N2 C37 H35 109.040 no . . . N2 C37 H36 109.033 no . . . C38 C37 H35 109.030 no . . . C38 C37 H36 109.029 no . . . H35 C37 H36 107.803 no . . . C38 C39 H37 120.628 no . . . C40 C39 H37 120.626 no . . . C39 C40 H38 120.193 no . . . C46 C40 H38 120.201 no . . . C42 C41 H39 119.766 no . . . C46 C41 H39 119.771 no . . . C41 C42 H40 120.015 no . . . C43 C42 H40 120.028 no . . . C42 C43 H41 119.527 no . . . C44 C43 H41 119.529 no . . . C43 C44 H42 119.786 no . . . C45 C44 H42 119.794 no . . . O9 C47 H43 109.470 no . . . O9 C47 H44 109.476 no . . . O9 C47 H45 109.474 no . . . H43 C47 H44 109.471 no . . . H43 C47 H45 109.470 no . . . H44 C47 H45 109.466 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N1 Zn1 N2 C2 -19.19(9) no . . . . N1 Zn1 N2 C27 -138.75(10) no . . . . N1 Zn1 N2 C37 106.01(10) no . . . . N2 Zn1 N1 C1 -6.57(9) no . . . . N2 Zn1 N1 C7 -128.94(9) no . . . . N2 Zn1 N1 C17 116.92(9) no . . . . N1 Zn1 N3 C8 -27.85(11) no . . . . N1 Zn1 N3 C15 155.68(15) no . . . . N3 Zn1 N1 C1 160.10(11) no . . . . N3 Zn1 N1 C7 37.72(8) no . . . . N3 Zn1 N1 C17 -76.42(8) no . . . . N1 Zn1 N4 C18 0.24(8) no . . . . N1 Zn1 N4 C25 155.08(15) no . . . . N4 Zn1 N1 C1 -100.13(10) no . . . . N4 Zn1 N1 C7 137.50(8) no . . . . N4 Zn1 N1 C17 23.36(8) no . . . . N1 Zn1 N5 C28 -17.7(3) no . . . . N1 Zn1 N5 C35 168.60(12) no . . . . N5 Zn1 N1 C1 -16.3(3) no . . . . N5 Zn1 N1 C7 -138.62(14) no . . . . N5 Zn1 N1 C17 107.23(16) no . . . . N2 Zn1 N3 C8 2.2(3) no . . . . N2 Zn1 N3 C15 -174.31(11) no . . . . N3 Zn1 N2 C2 -48.76(19) no . . . . N3 Zn1 N2 C27 -168.33(11) no . . . . N3 Zn1 N2 C37 76.44(18) no . . . . N2 Zn1 N4 C18 -79.31(9) no . . . . N2 Zn1 N4 C25 75.54(14) no . . . . N4 Zn1 N2 C2 60.23(10) no . . . . N4 Zn1 N2 C27 -59.33(10) no . . . . N4 Zn1 N2 C37 -174.56(10) no . . . . N2 Zn1 N5 C28 -27.50(10) no . . . . N2 Zn1 N5 C35 158.83(14) no . . . . N5 Zn1 N2 C2 156.97(11) no . . . . N5 Zn1 N2 C27 37.41(9) no . . . . N5 Zn1 N2 C37 -77.82(10) no . . . . N3 Zn1 N4 C18 75.05(10) no . . . . N3 Zn1 N4 C25 -130.10(14) no . . . . N4 Zn1 N3 C8 -105.64(12) no . . . . N4 Zn1 N3 C15 77.89(15) no . . . . N3 Zn1 N5 C28 166.69(9) no . . . . N3 Zn1 N5 C35 -6.99(17) no . . . . N5 Zn1 N3 C8 150.39(10) no . . . . N5 Zn1 N3 C15 -26.08(17) no . . . . N4 Zn1 N5 C28 62.71(11) no . . . . N4 Zn1 N5 C35 -110.97(13) no . . . . N5 Zn1 N4 C18 -156.85(9) no . . . . N5 Zn1 N4 C25 -2.01(15) no . . . . Zn1 N1 C1 C2 30.58(17) no . . . . Zn1 N1 C1 C6 155.22(10) no . . . . Zn1 N1 C7 C8 -42.36(14) no . . . . Zn1 N1 C17 C18 -43.79(17) no . . . . C1 N1 C7 C8 -163.34(14) no . . . . C7 N1 C1 C2 147.68(15) no . . . . C7 N1 C1 C6 -87.68(19) no . . . . C1 N1 C17 C18 77.6(2) no . . . . C17 N1 C1 C2 -86.79(18) no . . . . C17 N1 C1 C6 37.8(2) no . . . . C7 N1 C17 C18 -154.66(16) no . . . . C17 N1 C7 C8 68.3(2) no . . . . Zn1 N2 C2 C1 41.82(16) no . . . . Zn1 N2 C2 C3 168.10(10) no . . . . Zn1 N2 C27 C28 -42.26(15) no . . . . Zn1 N2 C37 C38 -39.1(2) no . . . . C2 N2 C27 C28 -160.11(13) no . . . . C27 N2 C2 C1 156.30(13) no . . . . C27 N2 C2 C3 -77.42(18) no . . . . C2 N2 C37 C38 83.02(19) no . . . . C37 N2 C2 C1 -79.61(15) no . . . . C37 N2 C2 C3 46.67(18) no . . . . C27 N2 C37 C38 -151.17(16) no . . . . C37 N2 C27 C28 72.58(18) no . . . . Zn1 N3 C8 C7 11.8(2) no . . . . Zn1 N3 C8 C9 -171.52(13) no . . . . Zn1 N3 C15 C14 -11.3(3) no . . . . Zn1 N3 C15 C16 171.90(11) no . . . . C8 N3 C15 C14 172.46(17) no . . . . C8 N3 C15 C16 -4.4(3) no . . . . C15 N3 C8 C7 -171.35(16) no . . . . C15 N3 C8 C9 5.4(3) no . . . . Zn1 N4 C18 C17 -25.62(16) no . . . . Zn1 N4 C18 C19 155.36(12) no . . . . Zn1 N4 C25 C24 34.7(3) no . . . . Zn1 N4 C25 C26 -146.24(13) no . . . . C18 N4 C25 C24 -172.51(14) no . . . . C18 N4 C25 C26 6.6(3) no . . . . C25 N4 C18 C17 175.95(13) no . . . . C25 N4 C18 C19 -3.1(3) no . . . . Zn1 N5 C28 C27 11.1(2) no . . . . Zn1 N5 C28 C29 -169.77(12) no . . . . Zn1 N5 C35 C34 -14.5(3) no . . . . Zn1 N5 C35 C36 168.13(11) no . . . . C28 N5 C35 C34 172.24(16) no . . . . C28 N5 C35 C36 -5.2(3) no . . . . C35 N5 C28 C27 -174.47(15) no . . . . C35 N5 C28 C29 4.7(3) no . . . . C38 N6 C45 C44 -172.55(17) no . . . . C38 N6 C45 C46 7.3(3) no . . . . C45 N6 C38 C37 174.08(16) no . . . . C45 N6 C38 C39 -5.2(3) no . . . . N1 C1 C2 N2 -48.5(2) no . . . . N1 C1 C2 C3 -176.85(14) no . . . . N1 C1 C6 C5 179.20(14) no . . . . C2 C1 C6 C5 -56.1(2) no . . . . C6 C1 C2 N2 -175.98(14) no . . . . C6 C1 C2 C3 55.6(2) no . . . . N2 C2 C3 C4 176.68(14) no . . . . C1 C2 C3 C4 -57.2(2) no . . . . C2 C3 C4 C5 58.0(3) no . . . . C3 C4 C5 C6 -58.0(3) no . . . . C4 C5 C6 C1 57.8(3) no . . . . N1 C7 C8 N3 22.4(3) no . . . . N1 C7 C8 C9 -154.50(15) no . . . . N3 C8 C9 C10 -2.0(4) no . . . . C7 C8 C9 C10 174.66(18) no . . . . C8 C9 C10 C16 -2.4(4) no . . . . C9 C10 C16 C11 -174.1(2) no . . . . C9 C10 C16 C15 3.2(4) no . . . . C12 C11 C16 C10 176.9(2) no . . . . C12 C11 C16 C15 -0.4(4) no . . . . C16 C11 C12 C13 -0.0(4) no . . . . C11 C12 C13 C14 0.2(4) no . . . . C12 C13 C14 C15 0.2(4) no . . . . C13 C14 C15 N3 -177.51(18) no . . . . C13 C14 C15 C16 -0.6(3) no . . . . N3 C15 C16 C10 0.2(3) no . . . . N3 C15 C16 C11 177.59(17) no . . . . C14 C15 C16 C10 -176.66(18) no . . . . C14 C15 C16 C11 0.8(3) no . . . . N1 C17 C18 N4 50.4(3) no . . . . N1 C17 C18 C19 -130.52(17) no . . . . N4 C18 C19 C20 -2.6(3) no . . . . C17 C18 C19 C20 178.38(14) no . . . . C18 C19 C20 C26 4.7(3) no . . . . C19 C20 C26 C21 177.15(15) no . . . . C19 C20 C26 C25 -1.3(3) no . . . . C22 C21 C26 C20 -176.21(16) no . . . . C22 C21 C26 C25 2.2(3) no . . . . C26 C21 C22 C23 0.9(3) no . . . . C21 C22 C23 C24 -2.3(3) no . . . . C22 C23 C24 C25 0.6(3) no . . . . C23 C24 C25 N4 -178.43(15) no . . . . C23 C24 C25 C26 2.5(3) no . . . . N4 C25 C26 C20 -4.5(3) no . . . . N4 C25 C26 C21 177.03(13) no . . . . C24 C25 C26 C20 174.62(14) no . . . . C24 C25 C26 C21 -3.9(3) no . . . . N2 C27 C28 N5 22.8(3) no . . . . N2 C27 C28 C29 -156.42(14) no . . . . N5 C28 C29 C30 -0.5(3) no . . . . C27 C28 C29 C30 178.61(16) no . . . . C28 C29 C30 C36 -3.1(3) no . . . . C29 C30 C36 C31 -173.77(17) no . . . . C29 C30 C36 C35 2.5(3) no . . . . C32 C31 C36 C30 176.11(17) no . . . . C32 C31 C36 C35 -0.1(3) no . . . . C36 C31 C32 C33 -0.4(3) no . . . . C31 C32 C33 C34 0.4(3) no . . . . C32 C33 C34 C35 0.2(3) no . . . . C33 C34 C35 N5 -178.10(17) no . . . . C33 C34 C35 C36 -0.6(3) no . . . . N5 C35 C36 C30 1.7(3) no . . . . N5 C35 C36 C31 178.07(15) no . . . . C34 C35 C36 C30 -175.79(16) no . . . . C34 C35 C36 C31 0.6(3) no . . . . N2 C37 C38 N6 57.8(3) no . . . . N2 C37 C38 C39 -122.87(19) no . . . . N6 C38 C39 C40 -1.0(4) no . . . . C37 C38 C39 C40 179.72(17) no . . . . C38 C39 C40 C46 5.1(3) no . . . . C39 C40 C46 C41 177.80(18) no . . . . C39 C40 C46 C45 -3.0(3) no . . . . C42 C41 C46 C40 -177.04(19) no . . . . C42 C41 C46 C45 3.7(3) no . . . . C46 C41 C42 C43 -0.5(4) no . . . . C41 C42 C43 C44 -2.2(4) no . . . . C42 C43 C44 C45 1.6(4) no . . . . C43 C44 C45 N6 -178.46(18) no . . . . C43 C44 C45 C46 1.6(3) no . . . . N6 C45 C46 C40 -3.4(3) no . . . . N6 C45 C46 C41 175.86(16) no . . . . C44 C45 C46 C40 176.50(17) no . . . . C44 C45 C46 C41 -4.2(3) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Zn1 N6 2.4848(19) no . . Zn1 C14 3.477(3) no . . Zn1 C34 3.481(3) no . . Zn1 C38 3.057(2) no . . Zn1 C45 3.513(3) no . . N1 N6 3.315(3) no . . N1 C38 3.454(3) no . . N2 N6 2.955(3) no . . N2 C18 3.598(3) no . . N3 N6 3.238(3) no . . N3 C10 2.802(3) no . . N3 C17 3.041(4) no . . N3 C44 3.240(3) no . . N3 C45 3.458(3) no . . N4 C2 3.398(3) no . . N4 C20 2.811(3) no . . N4 C27 3.272(3) no . . N4 C28 3.533(3) no . . N5 N6 3.253(3) no . . N5 C24 3.192(3) no . . N5 C25 3.594(3) no . . N5 C30 2.794(3) no . . N5 C37 3.137(3) no . . N6 C7 3.207(3) no . . N6 C8 3.387(3) no . . N6 C40 2.810(3) no . . C1 C4 2.962(3) no . . C1 C18 3.175(3) no . . C1 C37 3.199(3) no . . C1 C38 3.224(4) no . . C2 C5 2.941(4) no . . C2 C17 3.262(3) no . . C2 C18 3.219(3) no . . C2 C38 3.255(4) no . . C3 C6 2.930(3) no . . C3 C27 3.188(4) no . . C3 C37 2.959(4) no . . C6 C7 3.326(4) no . . C6 C17 2.898(4) no . . C7 C45 3.339(4) no . . C8 C16 2.755(4) no . . C8 C17 2.928(4) no . . C8 C44 3.248(4) no . . C8 C45 3.292(3) no . . C9 C15 2.760(4) no . . C9 C44 3.592(3) no . . C11 C14 2.800(3) no . . C12 C15 2.799(4) no . . C13 C16 2.797(4) no . . C14 C34 3.181(3) no . . C18 C26 2.741(3) no . . C19 C25 2.761(4) no . . C21 C24 2.799(4) no . . C22 C25 2.812(3) no . . C23 C26 2.790(4) no . . C24 C28 3.158(3) no . . C24 C29 3.574(3) no . . C25 C27 3.414(3) no . . C25 C28 3.508(3) no . . C28 C36 2.745(4) no . . C28 C37 2.985(4) no . . C29 C35 2.756(3) no . . C31 C34 2.791(3) no . . C32 C35 2.808(4) no . . C33 C36 2.791(3) no . . C38 C46 2.745(3) no . . C39 C45 2.754(4) no . . C41 C44 2.803(4) no . . C42 C45 2.817(3) no . . C43 C46 2.791(4) no . . O1 C3 3.468(3) no . 2_786 O1 C27 3.370(3) no . 2_786 O1 C32 3.275(4) no . 2_776 O1 C33 3.418(4) no . 2_776 O1 C42 3.585(3) no . 2_676 O2 C30 3.186(3) no . 1_455 O2 C32 3.288(3) no . 2_776 O2 C33 3.572(3) no . 2_776 O2 C39 3.169(4) no . . O2 C40 3.186(4) no . . O2 C41 3.505(3) no . 2_676 O3 C29 3.166(3) no . 1_455 O3 C30 3.153(3) no . 1_455 O3 C42 3.159(4) no . 1_565 O3 C42 3.485(3) no . 2_676 O3 C43 3.250(3) no . 1_565 O4 C3 3.537(3) no . . O4 C3 3.226(3) no . 2_786 O5 C11 3.386(3) no . 2_765 O5 C19 3.449(4) no . 2_775 O5 C22 3.575(4) no . 2_875 O6 O9 2.874(3) no . . O6 C9 3.165(4) no . 1_655 O6 C11 3.468(3) no . 2_765 O6 C47 3.435(4) no . . O7 C6 3.438(3) no . 1_655 O7 C7 3.291(4) no . 1_655 O7 C17 3.397(3) no . 1_655 O7 C23 3.260(4) no . . O8 O9 3.303(4) no . . O8 C13 3.209(3) no . . O8 C14 3.403(3) no . . O8 C19 3.468(4) no . 2_775 O8 C24 3.407(4) no . . O9 O6 2.874(3) no . . O9 O8 3.303(4) no . . O9 C12 3.310(4) no . 2_765 O9 C13 3.404(4) no . . O9 C20 3.106(3) no . 1_545 O9 C21 3.167(4) no . 1_545 O9 C26 3.319(3) no . 1_545 C3 O1 3.468(3) no . 2_786 C3 O4 3.537(3) no . . C3 O4 3.226(3) no . 2_786 C6 O7 3.438(3) no . 1_455 C7 O7 3.291(4) no . 1_455 C9 O6 3.165(4) no . 1_455 C11 O5 3.386(3) no . 2_765 C11 O6 3.468(3) no . 2_765 C12 O9 3.310(4) no . 2_765 C13 O8 3.209(3) no . . C13 O9 3.404(4) no . . C14 O8 3.403(3) no . . C14 C20 3.569(4) no . 2_775 C17 O7 3.397(3) no . 1_455 C17 C21 3.578(3) no . 2_775 C17 C22 3.525(3) no . 2_775 C18 C26 3.595(3) no . 2_775 C19 O5 3.449(4) no . 2_775 C19 O8 3.468(4) no . 2_775 C19 C24 3.427(3) no . 2_775 C19 C25 3.537(3) no . 2_775 C20 O9 3.106(3) no . 1_565 C20 C14 3.569(4) no . 2_775 C20 C25 3.586(3) no . 2_775 C21 O9 3.167(4) no . 1_565 C21 C17 3.578(3) no . 2_775 C22 O5 3.575(4) no . 2_875 C22 C17 3.525(3) no . 2_775 C23 O7 3.260(4) no . . C24 O8 3.407(4) no . . C24 C19 3.427(3) no . 2_775 C25 C19 3.537(3) no . 2_775 C25 C20 3.586(3) no . 2_775 C26 O9 3.319(3) no . 1_565 C26 C18 3.595(3) no . 2_775 C26 C47 3.599(4) no . 1_565 C27 O1 3.370(3) no . 2_786 C29 O3 3.166(3) no . 1_655 C30 O2 3.186(3) no . 1_655 C30 O3 3.153(3) no . 1_655 C32 O1 3.275(4) no . 2_776 C32 O2 3.288(3) no . 2_776 C33 O1 3.418(4) no . 2_776 C33 O2 3.572(3) no . 2_776 C33 C40 3.510(3) no . 2_776 C34 C40 3.430(3) no . 2_776 C39 O2 3.169(4) no . . C40 O2 3.186(4) no . . C40 C33 3.510(3) no . 2_776 C40 C34 3.430(3) no . 2_776 C41 O2 3.505(3) no . 2_676 C42 O1 3.585(3) no . 2_676 C42 O3 3.159(4) no . 1_545 C42 O3 3.485(3) no . 2_676 C43 O3 3.250(3) no . 1_545 C47 O6 3.435(4) no . . C47 C26 3.599(4) no . 1_545 Zn1 H1 3.3974 no . . Zn1 H2 3.2133 no . . Zn1 H12 3.1886 no . . Zn1 H18 3.0010 no . . Zn1 H20 3.1725 no . . Zn1 H26 3.3196 no . . Zn1 H28 3.1587 no . . Zn1 H34 3.0181 no . . Zn1 H36 3.2949 no . . Zn1 H42 3.5872 no . . N1 H2 2.7060 no . . N1 H9 2.7712 no . . N1 H10 2.7602 no . . N2 H1 2.7225 no . . N2 H3 2.7753 no . . N2 H4 2.7295 no . . N3 H11 3.1778 no . . N3 H12 2.9446 no . . N3 H13 3.2503 no . . N3 H18 2.5935 no . . N3 H20 2.5960 no . . N3 H34 3.0754 no . . N3 H42 2.8663 no . . N4 H2 2.8701 no . . N4 H18 3.3352 no . . N4 H19 3.2276 no . . N4 H20 2.7379 no . . N4 H21 3.2588 no . . N4 H26 2.6158 no . . N4 H28 2.7849 no . . N5 H18 3.2251 no . . N5 H26 2.5750 no . . N5 H27 3.1747 no . . N5 H28 2.9369 no . . N5 H29 3.2475 no . . N5 H34 2.5966 no . . N5 H36 2.7647 no . . N6 H1 3.2411 no . . N6 H12 2.6704 no . . N6 H34 3.2886 no . . N6 H35 3.2203 no . . N6 H36 2.6745 no . . N6 H37 3.2602 no . . N6 H42 2.5942 no . . C1 H3 2.7457 no . . C1 H4 3.3777 no . . C1 H6 3.2999 no . . C1 H7 3.3824 no . . C1 H8 2.7484 no . . C1 H11 2.8106 no . . C1 H12 2.5757 no . . C1 H19 2.6030 no . . C1 H20 3.3231 no . . C1 H35 3.3671 no . . C2 H5 3.3713 no . . C2 H6 2.7359 no . . C2 H8 3.2800 no . . C2 H9 2.7418 no . . C2 H10 3.3708 no . . C2 H19 3.5208 no . . C2 H27 2.8074 no . . C2 H28 2.5240 no . . C2 H35 2.5791 no . . C2 H36 3.3116 no . . C3 H1 2.6968 no . . C3 H7 3.3503 no . . C3 H8 2.7072 no . . C3 H9 3.2808 no . . C3 H27 3.0410 no . . C3 H28 3.3247 no . . C3 H35 2.4708 no . . C4 H1 3.2572 no . . C4 H2 2.6690 no . . C4 H9 2.7262 no . . C4 H10 3.3602 no . . C5 H1 2.6989 no . . C5 H2 3.2184 no . . C5 H3 2.7073 no . . C5 H4 3.3486 no . . C6 H2 2.6731 no . . C6 H3 3.2735 no . . C6 H5 3.3643 no . . C6 H6 2.7241 no . . C6 H11 3.1851 no . . C6 H12 3.5483 no . . C6 H19 2.4292 no . . C7 H1 2.4855 no . . C7 H10 3.0939 no . . C7 H13 2.6642 no . . C7 H19 2.7915 no . . C7 H20 2.4252 no . . C8 H14 3.2579 no . . C8 H19 3.5624 no . . C8 H20 2.4631 no . . C8 H42 3.2456 no . . C9 H11 2.6155 no . . C9 H12 2.9237 no . . C9 H20 3.3330 no . . C10 H15 2.6728 no . . C11 H14 2.6769 no . . C11 H17 3.2576 no . . C12 H18 3.2757 no . . C13 H15 3.2637 no . . C13 H34 3.5244 no . . C14 H16 3.2708 no . . C14 H34 2.6572 no . . C15 H14 3.2938 no . . C15 H15 3.3058 no . . C15 H17 3.2706 no . . C15 H20 3.4428 no . . C15 H34 2.9771 no . . C15 H42 3.0396 no . . C16 H13 3.2607 no . . C16 H16 3.2727 no . . C16 H18 3.3036 no . . C16 H42 3.5273 no . . C17 H1 3.3015 no . . C17 H2 3.0052 no . . C17 H9 2.6041 no . . C17 H10 3.0550 no . . C17 H11 2.5459 no . . C17 H12 3.2657 no . . C17 H21 2.6671 no . . C18 H2 2.5834 no . . C18 H9 3.0754 no . . C18 H22 3.2517 no . . C18 H28 3.4034 no . . C19 H2 2.9824 no . . C19 H9 3.0887 no . . C19 H19 2.5381 no . . C19 H20 3.0721 no . . C20 H2 3.5162 no . . C20 H23 2.6635 no . . C21 H22 2.6660 no . . C21 H25 3.2521 no . . C22 H26 3.2782 no . . C23 H23 3.2609 no . . C24 H18 3.4192 no . . C24 H24 3.2731 no . . C24 H28 3.1435 no . . C25 H2 3.4989 no . . C25 H22 3.2950 no . . C25 H23 3.3106 no . . C25 H25 3.2742 no . . C25 H28 2.7045 no . . C26 H21 3.2602 no . . C26 H24 3.2767 no . . C26 H26 3.3008 no . . C26 H28 3.2282 no . . C27 H2 2.4946 no . . C27 H4 2.8970 no . . C27 H29 2.6665 no . . C27 H35 2.8184 no . . C27 H36 2.4061 no . . C28 H26 2.8643 no . . C28 H30 3.2488 no . . C28 H36 2.5412 no . . C29 H26 3.3429 no . . C29 H27 2.6260 no . . C29 H28 2.9111 no . . C29 H36 3.4013 no . . C30 H26 3.5218 no . . C30 H31 2.6688 no . . C31 H30 2.6759 no . . C31 H33 3.2551 no . . C32 H34 3.2750 no . . C33 H18 3.5511 no . . C33 H31 3.2621 no . . C34 H18 2.7194 no . . C34 H32 3.2712 no . . C34 H42 3.1137 no . . C35 H18 3.1242 no . . C35 H26 2.8585 no . . C35 H30 3.2915 no . . C35 H31 3.3026 no . . C35 H33 3.2662 no . . C36 H26 3.3277 no . . C36 H29 3.2570 no . . C36 H32 3.2792 no . . C36 H34 3.2956 no . . C37 H1 2.9318 no . . C37 H2 3.3214 no . . C37 H3 2.6704 no . . C37 H4 3.1411 no . . C37 H27 2.5143 no . . C37 H28 3.2639 no . . C37 H37 2.6978 no . . C38 H1 2.6306 no . . C38 H3 3.3776 no . . C38 H12 2.9512 no . . C38 H38 3.2585 no . . C39 H1 2.7639 no . . C39 H3 3.4092 no . . C39 H12 3.1860 no . . C39 H35 2.5560 no . . C39 H36 3.1351 no . . C40 H1 3.4527 no . . C40 H12 3.0934 no . . C40 H39 2.6780 no . . C41 H38 2.6789 no . . C41 H41 3.2561 no . . C42 H42 3.2828 no . . C43 H39 3.2658 no . . C44 H12 3.4435 no . . C44 H34 3.1426 no . . C44 H40 3.2779 no . . C45 H12 2.6515 no . . C45 H38 3.2931 no . . C45 H39 3.3163 no . . C45 H41 3.2739 no . . C46 H12 2.8548 no . . C46 H37 3.2626 no . . C46 H40 3.2793 no . . C46 H42 3.3005 no . . H1 H2 2.8559 no . . H1 H3 2.5399 no . . H1 H8 2.5401 no . . H1 H9 2.8706 no . . H1 H10 2.3637 no . . H1 H11 2.8516 no . . H1 H12 2.1888 no . . H1 H19 3.4127 no . . H1 H35 3.0155 no . . H1 H37 2.9473 no . . H2 H3 2.8609 no . . H2 H4 2.3588 no . . H2 H5 3.5744 no . . H2 H6 2.5075 no . . H2 H9 2.5206 no . . H2 H10 3.5826 no . . H2 H19 3.2298 no . . H2 H21 3.3895 no . . H2 H27 2.9402 no . . H2 H28 2.1604 no . . H2 H35 3.4472 no . . H3 H5 2.3656 no . . H3 H6 2.8744 no . . H3 H8 2.5458 no . . H3 H27 3.3871 no . . H3 H35 1.9734 no . . H3 H36 3.4796 no . . H3 H37 2.9334 no . . H4 H5 2.3800 no . . H4 H6 2.3682 no . . H4 H27 2.4977 no . . H4 H28 3.0093 no . . H4 H35 2.6031 no . . H5 H7 2.3785 no . . H5 H8 2.3639 no . . H6 H7 2.3652 no . . H6 H8 2.8721 no . . H6 H9 2.5694 no . . H7 H9 2.3687 no . . H7 H10 2.3840 no . . H8 H9 2.8777 no . . H8 H10 2.3700 no . . H9 H11 3.5761 no . . H9 H19 1.9922 no . . H9 H20 3.4910 no . . H9 H21 2.7504 no . . H10 H11 2.6837 no . . H10 H12 3.3264 no . . H10 H19 2.4555 no . . H11 H13 2.4750 no . . H11 H19 2.5952 no . . H11 H20 2.5044 no . . H12 H13 2.9555 no . . H12 H20 3.3932 no . . H13 H14 2.3207 no . . H14 H15 2.5240 no . . H15 H16 2.3096 no . . H16 H17 2.3480 no . . H17 H18 2.3243 no . . H18 H26 2.6749 no . . H18 H34 2.3867 no . . H19 H21 2.3313 no . . H20 H21 3.2210 no . . H21 H22 2.3286 no . . H22 H23 2.5067 no . . H23 H24 2.3083 no . . H24 H25 2.3534 no . . H25 H26 2.3132 no . . H26 H28 3.4064 no . . H27 H29 2.4798 no . . H27 H35 2.6092 no . . H27 H36 2.4097 no . . H28 H29 2.9525 no . . H28 H36 3.3791 no . . H29 H30 2.3153 no . . H30 H31 2.5185 no . . H31 H32 2.3129 no . . H32 H33 2.3587 no . . H33 H34 2.3079 no . . H34 H42 2.2708 no . . H35 H37 2.3550 no . . H36 H37 3.3254 no . . H37 H38 2.3294 no . . H38 H39 2.5254 no . . H39 H40 2.3091 no . . H40 H41 2.3598 no . . H41 H42 2.3131 no . . Cl1 H4 3.1811 no . 2_786 Cl1 H8 3.1210 no . . Cl1 H27 3.3811 no . 2_786 Cl1 H30 3.1969 no . 1_455 Cl1 H32 3.3661 no . 2_776 Cl1 H33 3.5604 no . 2_776 Cl1 H37 3.3002 no . . Cl1 H39 3.2022 no . 2_676 Cl1 H40 3.3523 no . 2_676 Cl1 H41 3.5977 no . 1_565 Cl2 H11 3.2420 no . 1_655 Cl2 H15 3.2851 no . 2_765 Cl2 H16 3.4163 no . 2_765 Cl2 H21 3.1596 no . 2_775 Cl2 H24 3.3184 no . 2_875 Cl2 H25 3.1125 no . . O1 H4 2.5247 no . 2_786 O1 H27 2.4172 no . 2_786 O1 H32 2.6156 no . 2_776 O1 H33 2.8966 no . 2_776 O1 H35 3.5833 no . 2_786 O1 H39 3.3875 no . 2_676 O1 H40 3.0516 no . 2_676 O2 H8 3.2156 no . . O2 H30 2.6431 no . 1_455 O2 H31 3.1654 no . 1_455 O2 H32 2.9758 no . 2_776 O2 H33 3.4700 no . 2_776 O2 H37 2.7150 no . . O2 H38 2.6992 no . . O2 H39 2.6559 no . 2_676 O3 H8 2.8786 no . . O3 H29 2.7514 no . 1_455 O3 H30 2.7561 no . 1_455 O3 H39 3.0911 no . 2_676 O3 H40 2.5590 no . 1_565 O3 H40 2.7496 no . 2_676 O3 H41 2.7248 no . 1_565 O4 H3 2.6752 no . . O4 H3 2.7872 no . 2_786 O4 H4 2.7432 no . 2_786 O4 H5 3.4216 no . . O4 H8 2.8255 no . . O4 H27 3.5997 no . 2_786 O4 H35 2.8010 no . 2_786 O4 H37 2.8372 no . . O4 H41 3.3198 no . 1_565 O5 H9 3.1104 no . 2_775 O5 H15 2.6249 no . 2_765 O5 H16 3.1304 no . 2_765 O5 H19 3.1147 no . 2_775 O5 H21 2.5069 no . 2_775 O5 H24 2.8843 no . 2_875 O5 H25 3.1787 no . . O5 H25 3.2036 no . 2_875 O6 H11 3.0323 no . 1_655 O6 H13 2.7801 no . 1_655 O6 H15 2.9891 no . 2_765 O6 H20 3.4896 no . 1_655 O6 H24 2.7720 no . 2_875 O6 H43 3.1418 no . . O7 H9 3.5094 no . 1_655 O7 H10 2.6026 no . 1_655 O7 H11 2.3531 no . 1_655 O7 H19 2.7400 no . 1_655 O7 H20 3.3742 no . 1_655 O7 H25 2.4218 no . . O7 H26 3.3833 no . . O8 H16 2.9757 no . 2_765 O8 H17 2.4856 no . . O8 H18 2.8893 no . . O8 H21 2.7291 no . 2_775 O8 H22 3.2524 no . 2_775 O8 H25 3.3407 no . . O8 H26 2.8472 no . . O8 H43 3.2686 no . . O9 H16 3.4953 no . . O9 H16 3.3825 no . 2_765 O9 H17 2.5934 no . . O9 H22 2.7033 no . 1_545 O9 H23 2.7616 no . 1_545 N3 H23 3.4936 no . 2_775 C2 H45 3.4791 no . 1_565 C3 H33 3.4676 no . 1_565 C3 H45 3.4709 no . 1_565 C4 H33 3.3422 no . 1_565 C4 H41 3.1957 no . 1_565 C5 H15 3.4894 no . 1_565 C5 H30 2.9044 no . 1_455 C5 H41 3.0461 no . 1_565 C6 H30 3.1093 no . 1_455 C7 H31 3.0897 no . 1_455 C9 H44 3.4109 no . 1_455 C10 H7 3.4336 no . 1_545 C10 H44 3.5033 no . 1_455 C11 H6 3.0105 no . 1_545 C11 H7 3.0213 no . 1_545 C11 H9 3.4397 no . 1_545 C11 H24 3.5708 no . 1_445 C12 H6 2.8453 no . 1_545 C12 H17 3.5167 no . 2_765 C12 H21 3.5928 no . 1_545 C13 H6 3.2350 no . 1_545 C13 H22 2.8178 no . 2_775 C13 H43 3.5626 no . . C13 H45 3.4500 no . . C14 H22 2.7525 no . 2_775 C14 H23 3.4498 no . 2_775 C15 H22 3.5092 no . 2_775 C15 H23 3.1309 no . 2_775 C16 H6 3.5321 no . 1_545 C16 H7 3.2770 no . 1_545 C16 H23 3.2848 no . 2_775 C19 H16 3.1977 no . 1_565 C20 H16 3.3442 no . 1_565 C20 H18 3.4522 no . 2_775 C20 H45 3.2947 no . 1_565 C21 H20 2.8082 no . 2_775 C21 H44 3.2769 no . 1_565 C22 H14 3.2508 no . 1_665 C22 H15 3.5265 no . 1_665 C22 H19 3.5427 no . 2_775 C22 H20 2.8367 no . 2_775 C23 H21 3.3485 no . 2_775 C24 H21 3.2945 no . 2_775 C26 H20 3.5831 no . 2_775 C26 H44 3.3974 no . 1_565 C26 H45 3.4611 no . 1_565 C27 H44 3.5925 no . 1_565 C27 H45 3.4992 no . 1_565 C29 H39 3.2649 no . 2_776 C30 H8 3.1374 no . 1_655 C30 H10 3.1243 no . 1_655 C30 H39 2.9559 no . 2_776 C31 H11 3.2408 no . 1_655 C31 H12 3.3063 no . 1_655 C31 H38 3.0428 no . 2_776 C31 H39 3.5576 no . 2_776 C32 H38 2.8980 no . 2_776 C32 H43 2.9557 no . . C33 H37 3.4520 no . 2_776 C33 H38 2.8812 no . 2_776 C33 H43 2.8671 no . . C34 H38 3.0279 no . 2_776 C35 H38 3.1887 no . 2_776 C35 H39 3.5271 no . 2_776 C36 H38 3.1889 no . 2_776 C36 H39 3.0684 no . 2_776 C40 H31 3.2522 no . 1_455 C41 H32 3.3042 no . 1_455 C41 H36 3.0307 no . 2_776 C42 H36 2.9365 no . 2_776 C43 H5 3.1767 no . 1_545 C43 H7 3.5982 no . 1_545 C43 H35 3.5173 no . 2_776 C43 H36 3.0876 no . 2_776 C44 H5 3.2782 no . 1_545 C44 H36 3.3625 no . 2_776 C45 H36 3.4696 no . 2_776 C46 H31 3.5456 no . 1_455 C46 H36 3.2656 no . 2_776 C47 H13 3.1395 no . 1_655 C47 H17 3.0483 no . . C47 H22 3.5507 no . 1_545 C47 H23 3.5802 no . 1_545 C47 H28 3.2289 no . 1_545 C47 H33 3.3285 no . . H1 H30 3.2663 no . 1_455 H1 H31 3.1838 no . 1_455 H2 H45 2.7229 no . 1_565 H3 O4 2.6752 no . . H3 O4 2.7872 no . 2_786 H4 Cl1 3.1811 no . 2_786 H4 O1 2.5247 no . 2_786 H4 O4 2.7432 no . 2_786 H4 H33 2.7484 no . 1_565 H4 H45 2.9857 no . 1_565 H5 O4 3.4216 no . . H5 C43 3.1767 no . 1_565 H5 C44 3.2782 no . 1_565 H5 H33 2.9739 no . 1_565 H5 H34 3.4536 no . 1_565 H5 H41 2.5088 no . 1_565 H5 H42 2.7281 no . 1_565 H6 C11 3.0105 no . 1_565 H6 C12 2.8453 no . 1_565 H6 C13 3.2350 no . 1_565 H6 C16 3.5321 no . 1_565 H6 H15 3.3163 no . 1_565 H6 H16 3.0592 no . 1_565 H6 H33 3.1362 no . 1_565 H6 H45 2.9216 no . 1_565 H7 C10 3.4336 no . 1_565 H7 C11 3.0213 no . 1_565 H7 C16 3.2770 no . 1_565 H7 C43 3.5982 no . 1_565 H7 H14 3.2286 no . 1_565 H7 H15 2.8130 no . 1_565 H7 H29 3.4005 no . 1_455 H7 H30 3.0502 no . 1_455 H7 H41 2.7524 no . 1_565 H8 Cl1 3.1210 no . . H8 O2 3.2156 no . . H8 O3 2.8786 no . . H8 O4 2.8255 no . . H8 C30 3.1374 no . 1_455 H8 H29 3.4059 no . 1_455 H8 H30 2.2588 no . 1_455 H8 H41 2.7903 no . 1_565 H9 O5 3.1104 no . 2_775 H9 O7 3.5094 no . 1_455 H9 C11 3.4397 no . 1_565 H9 H15 3.0062 no . 1_565 H9 H16 3.3166 no . 1_565 H10 O7 2.6026 no . 1_455 H10 C30 3.1243 no . 1_455 H10 H25 3.0550 no . 1_455 H10 H30 2.5633 no . 1_455 H10 H31 3.3919 no . 1_455 H11 Cl2 3.2420 no . 1_455 H11 O6 3.0323 no . 1_455 H11 O7 2.3531 no . 1_455 H11 C31 3.2408 no . 1_455 H11 H31 2.7721 no . 1_455 H12 C31 3.3063 no . 1_455 H12 H31 2.5076 no . 1_455 H13 O6 2.7801 no . 1_455 H13 C47 3.1395 no . 1_455 H13 H32 3.1823 no . 1_455 H13 H43 2.7996 no . 1_455 H13 H44 2.7241 no . 1_455 H14 C22 3.2508 no . 1_445 H14 H7 3.2286 no . 1_545 H14 H24 2.9340 no . 1_445 H14 H44 2.9151 no . 1_455 H15 Cl2 3.2851 no . 2_765 H15 O5 2.6249 no . 2_765 H15 O6 2.9891 no . 2_765 H15 C5 3.4894 no . 1_545 H15 C22 3.5265 no . 1_445 H15 H6 3.3163 no . 1_545 H15 H7 2.8130 no . 1_545 H15 H9 3.0062 no . 1_545 H15 H24 2.7458 no . 1_445 H16 Cl2 3.4163 no . 2_765 H16 O5 3.1304 no . 2_765 H16 O8 2.9757 no . 2_765 H16 O9 3.4953 no . . H16 O9 3.3825 no . 2_765 H16 C19 3.1977 no . 1_545 H16 C20 3.3442 no . 1_545 H16 H6 3.0592 no . 1_545 H16 H9 3.3166 no . 1_545 H16 H17 2.9812 no . 2_765 H16 H21 2.7225 no . 1_545 H16 H22 2.9607 no . 1_545 H16 H45 3.4250 no . . H17 O8 2.4856 no . . H17 O9 2.5934 no . . H17 C12 3.5167 no . 2_765 H17 C47 3.0483 no . . H17 H16 2.9812 no . 2_765 H17 H17 3.5124 no . 2_765 H17 H22 2.8792 no . 2_775 H17 H43 2.9341 no . . H17 H45 3.0390 no . . H18 O8 2.8893 no . . H18 C20 3.4522 no . 2_775 H18 H22 2.7695 no . 2_775 H19 O5 3.1147 no . 2_775 H19 O7 2.7400 no . 1_455 H19 C22 3.5427 no . 2_775 H19 H24 3.5724 no . 2_775 H20 O6 3.4896 no . 1_455 H20 O7 3.3742 no . 1_455 H20 C21 2.8082 no . 2_775 H20 C22 2.8367 no . 2_775 H20 C26 3.5831 no . 2_775 H20 H23 2.8287 no . 2_775 H20 H24 2.8894 no . 2_775 H21 Cl2 3.1596 no . 2_775 H21 O5 2.5069 no . 2_775 H21 O8 2.7291 no . 2_775 H21 C12 3.5928 no . 1_565 H21 C23 3.3485 no . 2_775 H21 C24 3.2945 no . 2_775 H21 H16 2.7225 no . 1_565 H21 H25 3.5212 no . 2_775 H21 H26 3.4442 no . 2_775 H22 O8 3.2524 no . 2_775 H22 O9 2.7033 no . 1_565 H22 C13 2.8178 no . 2_775 H22 C14 2.7525 no . 2_775 H22 C15 3.5092 no . 2_775 H22 C47 3.5507 no . 1_565 H22 H16 2.9607 no . 1_565 H22 H17 2.8792 no . 2_775 H22 H18 2.7695 no . 2_775 H22 H45 3.3809 no . 1_565 H23 O9 2.7616 no . 1_565 H23 N3 3.4936 no . 2_775 H23 C14 3.4498 no . 2_775 H23 C15 3.1309 no . 2_775 H23 C16 3.2848 no . 2_775 H23 C47 3.5802 no . 1_565 H23 H20 2.8287 no . 2_775 H23 H44 3.3538 no . 1_565 H24 Cl2 3.3184 no . 2_875 H24 O5 2.8843 no . 2_875 H24 O6 2.7720 no . 2_875 H24 C11 3.5708 no . 1_665 H24 H14 2.9340 no . 1_665 H24 H15 2.7458 no . 1_665 H24 H19 3.5724 no . 2_775 H24 H20 2.8894 no . 2_775 H25 Cl2 3.1125 no . . H25 O5 3.1787 no . . H25 O5 3.2036 no . 2_875 H25 O7 2.4218 no . . H25 O8 3.3407 no . . H25 H10 3.0550 no . 1_655 H25 H21 3.5212 no . 2_775 H26 O7 3.3833 no . . H26 O8 2.8472 no . . H26 H21 3.4442 no . 2_775 H27 Cl1 3.3811 no . 2_786 H27 O1 2.4172 no . 2_786 H27 O4 3.5997 no . 2_786 H27 H44 3.4714 no . 1_565 H27 H45 3.4597 no . 1_565 H28 C47 3.2289 no . 1_565 H28 H44 2.8247 no . 1_565 H28 H45 2.7383 no . 1_565 H29 O3 2.7514 no . 1_655 H29 H7 3.4005 no . 1_655 H29 H8 3.4059 no . 1_655 H29 H40 3.2851 no . 1_665 H29 H41 3.5312 no . 1_665 H30 Cl1 3.1969 no . 1_655 H30 O2 2.6431 no . 1_655 H30 O3 2.7561 no . 1_655 H30 C5 2.9044 no . 1_655 H30 C6 3.1093 no . 1_655 H30 H1 3.2663 no . 1_655 H30 H7 3.0502 no . 1_655 H30 H8 2.2588 no . 1_655 H30 H10 2.5633 no . 1_655 H30 H39 3.2346 no . 2_776 H31 O2 3.1654 no . 1_655 H31 C7 3.0897 no . 1_655 H31 C40 3.2522 no . 1_655 H31 C46 3.5456 no . 1_655 H31 H1 3.1838 no . 1_655 H31 H10 3.3919 no . 1_655 H31 H11 2.7721 no . 1_655 H31 H12 2.5076 no . 1_655 H31 H38 3.1631 no . 1_655 H31 H38 3.5812 no . 2_776 H32 Cl1 3.3661 no . 2_776 H32 O1 2.6156 no . 2_776 H32 O2 2.9758 no . 2_776 H32 C41 3.3042 no . 1_655 H32 H13 3.1823 no . 1_655 H32 H38 3.3761 no . 2_776 H32 H39 3.1034 no . 1_655 H32 H43 2.8365 no . . H33 Cl1 3.5604 no . 2_776 H33 O1 2.8966 no . 2_776 H33 O2 3.4700 no . 2_776 H33 C3 3.4676 no . 1_545 H33 C4 3.3422 no . 1_545 H33 C47 3.3285 no . . H33 H4 2.7484 no . 1_545 H33 H5 2.9739 no . 1_545 H33 H6 3.1362 no . 1_545 H33 H37 3.2811 no . 2_776 H33 H38 3.3472 no . 2_776 H33 H43 2.6802 no . . H33 H45 3.1074 no . . H34 H5 3.4536 no . 1_545 H34 H38 3.5574 no . 2_776 H35 O1 3.5833 no . 2_786 H35 O4 2.8010 no . 2_786 H35 C43 3.5173 no . 2_776 H35 H41 3.5834 no . 2_776 H36 C41 3.0307 no . 2_776 H36 C42 2.9365 no . 2_776 H36 C43 3.0876 no . 2_776 H36 C44 3.3625 no . 2_776 H36 C45 3.4696 no . 2_776 H36 C46 3.2656 no . 2_776 H36 H39 3.4863 no . 2_776 H36 H40 3.3408 no . 2_776 H36 H41 3.5355 no . 2_776 H37 Cl1 3.3002 no . . H37 O2 2.7150 no . . H37 O4 2.8372 no . . H37 C33 3.4520 no . 2_776 H37 H33 3.2811 no . 2_776 H37 H42 3.5351 no . 2_776 H38 O2 2.6992 no . . H38 C31 3.0428 no . 2_776 H38 C32 2.8980 no . 2_776 H38 C33 2.8812 no . 2_776 H38 C34 3.0279 no . 2_776 H38 C35 3.1887 no . 2_776 H38 C36 3.1889 no . 2_776 H38 H31 3.1631 no . 1_455 H38 H31 3.5812 no . 2_776 H38 H32 3.3761 no . 2_776 H38 H33 3.3472 no . 2_776 H38 H34 3.5574 no . 2_776 H39 Cl1 3.2022 no . 2_676 H39 O1 3.3875 no . 2_676 H39 O2 2.6559 no . 2_676 H39 O3 3.0911 no . 2_676 H39 C29 3.2649 no . 2_776 H39 C30 2.9559 no . 2_776 H39 C31 3.5576 no . 2_776 H39 C35 3.5271 no . 2_776 H39 C36 3.0684 no . 2_776 H39 H30 3.2346 no . 2_776 H39 H32 3.1034 no . 1_455 H39 H36 3.4863 no . 2_776 H40 Cl1 3.3523 no . 2_676 H40 O1 3.0516 no . 2_676 H40 O3 2.5590 no . 1_545 H40 O3 2.7496 no . 2_676 H40 H29 3.2851 no . 1_445 H40 H36 3.3408 no . 2_776 H40 H40 3.4580 no . 2_666 H41 Cl1 3.5977 no . 1_545 H41 O3 2.7248 no . 1_545 H41 O4 3.3198 no . 1_545 H41 C4 3.1957 no . 1_545 H41 C5 3.0461 no . 1_545 H41 H5 2.5088 no . 1_545 H41 H7 2.7524 no . 1_545 H41 H8 2.7903 no . 1_545 H41 H29 3.5312 no . 1_445 H41 H35 3.5834 no . 2_776 H41 H36 3.5355 no . 2_776 H42 H5 2.7281 no . 1_545 H42 H37 3.5351 no . 2_776 H43 O6 3.1418 no . . H43 O8 3.2686 no . . H43 C13 3.5626 no . . H43 C32 2.9557 no . . H43 C33 2.8671 no . . H43 H13 2.7996 no . 1_655 H43 H17 2.9341 no . . H43 H32 2.8365 no . . H43 H33 2.6802 no . . H44 C9 3.4109 no . 1_655 H44 C10 3.5033 no . 1_655 H44 C21 3.2769 no . 1_545 H44 C26 3.3974 no . 1_545 H44 C27 3.5925 no . 1_545 H44 H13 2.7241 no . 1_655 H44 H14 2.9151 no . 1_655 H44 H23 3.3538 no . 1_545 H44 H27 3.4714 no . 1_545 H44 H28 2.8247 no . 1_545 H45 C2 3.4791 no . 1_545 H45 C3 3.4709 no . 1_545 H45 C13 3.4500 no . . H45 C20 3.2947 no . 1_545 H45 C26 3.4611 no . 1_545 H45 C27 3.4992 no . 1_545 H45 H2 2.7229 no . 1_545 H45 H4 2.9857 no . 1_545 H45 H6 2.9216 no . 1_545 H45 H16 3.4250 no . . H45 H17 3.0390 no . . H45 H22 3.3809 no . 1_545 H45 H27 3.4597 no . 1_545 H45 H28 2.7383 no . 1_545 H45 H33 3.1074 no . . _database_code_depnum_ccdc_archive 'CCDC 896807' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_General3 #TrackingRef '13326_web_deposit_cif_file_2_YujiMikata_1345169473.1-isoTQDACHZnCIF.cif' _audit_creation_date 2012-05-31 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== data_1-isoTQDACH-ZnClO4-120228-3 #TrackingRef '13326_web_deposit_cif_file_2_YujiMikata_1345169473.1-isoTQDACHZnCIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C48 H50 Cl2 N6 O10 Zn' _chemical_formula_moiety 'C48 H50 Cl2 N6 O10 Zn' _chemical_formula_weight 1007.24 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 10.8914(3) _cell_length_b 36.6116(12) _cell_length_c 23.0800(8) _cell_angle_alpha 90.0000 _cell_angle_beta 93.2121(18) _cell_angle_gamma 90.0000 _cell_volume 9188.7(5) _cell_formula_units_Z 8 _cell_measurement_reflns_used 18322 _cell_measurement_theta_min 3.01 _cell_measurement_theta_max 27.52 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description unknown _exptl_crystal_colour colorless _exptl_crystal_size_max 0.600 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.040 _exptl_crystal_density_diffrn 1.456 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4192.00 _exptl_absorpt_coefficient_mu 0.717 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.794 _exptl_absorpt_correction_T_max 0.972 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 89677 _diffrn_reflns_av_R_equivalents 0.0456 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measured_fraction_theta_full 0.993 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -47 _diffrn_reflns_limit_k_max 47 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 20934 _reflns_number_gt 16806 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0670 _refine_ls_wR_factor_ref 0.1710 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 20934 _refine_ls_number_parameters 1261 _refine_ls_goodness_of_fit_ref 1.084 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0646P)^2^+17.9605P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 1.830 _refine_diff_density_min -1.230 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Zn Zn 0.2839 1.4301 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 1.21208(3) 0.058532(10) 0.196116(16) 0.02662(10) Uani 1.0 4 d . . . Zn2 Zn 0.81306(4) 0.319424(10) 0.159815(16) 0.02820(10) Uani 1.0 4 d . . . Cl1 Cl 0.70835(9) -0.00028(3) 0.23145(5) 0.0483(3) Uani 1.0 4 d . . . Cl2 Cl 1.24568(14) 0.24531(4) 0.10230(6) 0.0697(4) Uani 1.0 4 d . . . Cl3 Cl 1.04899(9) 0.13380(2) -0.05623(4) 0.0382(2) Uani 1.0 4 d . . . Cl4 Cl 0.90014(8) 0.12102(2) 0.42770(4) 0.03548(19) Uani 1.0 4 d . . . O1 O 0.8014(3) -0.01708(9) 0.26898(14) 0.0531(8) Uani 1.0 4 d . . . O2 O 0.7598(3) 0.02822(9) 0.19960(16) 0.0639(10) Uani 1.0 4 d . . . O3 O 0.6655(7) -0.02652(15) 0.1895(3) 0.145(3) Uani 1.0 4 d . . . O4 O 0.6117(5) 0.0105(3) 0.2624(3) 0.150(3) Uani 1.0 4 d . . . O5 O 1.3640(4) 0.24043(11) 0.08121(17) 0.0706(10) Uani 1.0 4 d . . . O6 O 1.1747(5) 0.21289(12) 0.0872(3) 0.1010(15) Uani 1.0 4 d . . . O7 O 1.1909(5) 0.27704(13) 0.0759(3) 0.1094(17) Uani 1.0 4 d . . . O8 O 1.2441(6) 0.24785(17) 0.1630(2) 0.122(2) Uani 1.0 4 d . . . O9 O 0.9560(4) 0.11055(12) -0.03655(16) 0.0892(15) Uani 1.0 4 d . . . O10 O 1.0152(6) 0.17003(13) -0.0487(3) 0.0780(17) Uani 0.7000 4 d . . . O11 O 1.1635(5) 0.12701(17) -0.0249(3) 0.0630(14) Uani 0.7000 4 d . . . O12 O 1.0627(5) 0.12642(14) -0.11611(17) 0.0534(11) Uani 0.7000 4 d . . . O13 O 0.8523(9) 0.12807(17) 0.3727(3) 0.120(3) Uani 0.8000 4 d . . . O14 O 0.9764(5) 0.15094(15) 0.4458(4) 0.107(3) Uani 0.8000 4 d . . . O15 O 0.9671(4) 0.08751(9) 0.42616(17) 0.0695(10) Uani 1.0 4 d . . . O16 O 0.8068(7) 0.11804(18) 0.4661(4) 0.111(3) Uani 0.8000 4 d . . . O17 O 0.7185(4) -0.04863(8) 0.37341(15) 0.0653(10) Uani 1.0 4 d . . . O18 O 1.4639(4) 0.28333(10) 0.26258(16) 0.0662(9) Uani 1.0 4 d . . . O19 O 1.5163(5) 0.22804(15) 0.1822(3) 0.1110(17) Uani 1.0 4 d . . . O20 O 1.1071(5) 0.19646(11) 0.2288(3) 0.1016(16) Uani 1.0 4 d . . . O21 O 1.0134(9) 0.1550(3) -0.1074(4) 0.046(3) Uani 0.3000 4 d . . . O22 O 1.0906(12) 0.1584(4) -0.0132(5) 0.058(3) Uani 0.3000 4 d . . . O23 O 1.154(3) 0.1141(7) -0.0696(13) 0.241(19) Uani 0.3000 4 d . . . O24 O 0.9635(13) 0.1469(4) 0.3940(8) 0.041(4) Uani 0.2000 4 d . . . O25 O 0.8951(18) 0.1300(5) 0.4835(6) 0.052(5) Uani 0.2000 4 d . . . O26 O 0.7781(10) 0.1209(4) 0.4014(8) 0.039(4) Uani 0.2000 4 d . . . N1 N 1.0699(3) 0.08034(7) 0.24906(12) 0.0280(6) Uani 1.0 4 d . . . N2 N 1.1259(3) 0.09587(7) 0.13291(12) 0.0264(6) Uani 1.0 4 d . . . N3 N 1.2250(3) 0.02139(7) 0.26640(12) 0.0302(6) Uani 1.0 4 d . . . N4 N 1.3226(3) 0.09398(8) 0.25389(12) 0.0310(6) Uani 1.0 4 d . . . N5 N 1.3497(3) 0.06495(7) 0.13430(12) 0.0291(6) Uani 1.0 4 d . . . N6 N 1.0922(3) 0.02125(7) 0.14648(12) 0.0295(6) Uani 1.0 4 d . . . N7 N 0.7418(3) 0.35832(7) 0.22298(12) 0.0272(6) Uani 1.0 4 d . . . N8 N 0.6457(3) 0.33606(7) 0.11170(12) 0.0304(6) Uani 1.0 4 d . . . N9 N 0.9740(3) 0.33294(8) 0.21546(12) 0.0310(6) Uani 1.0 4 d . . . N10 N 0.7683(3) 0.28228(7) 0.22568(12) 0.0326(7) Uani 1.0 4 d . . . N11 N 0.8000(3) 0.27759(8) 0.09452(13) 0.0352(7) Uani 1.0 4 d . . . N12 N 0.8906(3) 0.35248(8) 0.09464(12) 0.0324(6) Uani 1.0 4 d . . . C1 C 0.9696(3) 0.09374(9) 0.20702(14) 0.0288(7) Uani 1.0 4 d . . . C2 C 1.0270(3) 0.11706(9) 0.16053(14) 0.0293(7) Uani 1.0 4 d . . . C3 C 0.9288(4) 0.13293(11) 0.11746(17) 0.0395(9) Uani 1.0 4 d . . . C4 C 0.8321(4) 0.15410(11) 0.14922(18) 0.0438(10) Uani 1.0 4 d . . . C5 C 0.7708(4) 0.12891(11) 0.19100(18) 0.0402(9) Uani 1.0 4 d . . . C6 C 0.8652(4) 0.11354(10) 0.23590(16) 0.0344(8) Uani 1.0 4 d . . . C7 C 1.0279(4) 0.04863(9) 0.28275(15) 0.0309(7) Uani 1.0 4 d . . . C8 C 1.1314(4) 0.02286(9) 0.30049(14) 0.0288(7) Uani 1.0 4 d . . . C9 C 1.3236(4) -0.00074(10) 0.28062(17) 0.0374(8) Uani 1.0 4 d . . . C10 C 1.3296(4) -0.02141(10) 0.32963(17) 0.0404(9) Uani 1.0 4 d . . . C11 C 1.2311(5) -0.04221(11) 0.41847(18) 0.0507(11) Uani 1.0 4 d . . . C12 C 1.1318(6) -0.04231(12) 0.45142(18) 0.0566(13) Uani 1.0 4 d . . . C13 C 1.0272(5) -0.02191(11) 0.43487(17) 0.0497(11) Uani 1.0 4 d . . . C14 C 1.0243(4) 0.00004(10) 0.38634(16) 0.0395(9) Uani 1.0 4 d . . . C15 C 1.1278(4) 0.00087(9) 0.35133(15) 0.0339(8) Uani 1.0 4 d . . . C16 C 1.2313(4) -0.02135(10) 0.36646(16) 0.0388(9) Uani 1.0 4 d . . . C17 C 1.1214(4) 0.10929(9) 0.28811(15) 0.0329(8) Uani 1.0 4 d . . . C18 C 1.2598(4) 0.11217(9) 0.29184(14) 0.0304(7) Uani 1.0 4 d . . . C19 C 1.4481(4) 0.09515(10) 0.25783(16) 0.0370(8) Uani 1.0 4 d . . . C20 C 1.5127(4) 0.11501(11) 0.29883(17) 0.0412(9) Uani 1.0 4 d . . . C21 C 1.5115(5) 0.15910(12) 0.38008(19) 0.0496(11) Uani 1.0 4 d . . . C22 C 1.4458(5) 0.17994(12) 0.41640(19) 0.0559(12) Uani 1.0 4 d . . . C23 C 1.3174(5) 0.17851(11) 0.41380(18) 0.0500(11) Uani 1.0 4 d . . . C24 C 1.2540(4) 0.15633(10) 0.37438(16) 0.0404(9) Uani 1.0 4 d . . . C25 C 1.3192(4) 0.13512(9) 0.33495(14) 0.0330(8) Uani 1.0 4 d . . . C26 C 1.4493(4) 0.13664(10) 0.33819(16) 0.0384(9) Uani 1.0 4 d . . . C27 C 1.2269(3) 0.11945(9) 0.11548(16) 0.0305(7) Uani 1.0 4 d . . . C28 C 1.3419(3) 0.09708(9) 0.10747(15) 0.0307(7) Uani 1.0 4 d . . . C29 C 1.4519(4) 0.04361(10) 0.12784(15) 0.0331(8) Uani 1.0 4 d . . . C30 C 1.5457(4) 0.05412(10) 0.09540(16) 0.0365(8) Uani 1.0 4 d . . . C31 C 1.6372(4) 0.10126(13) 0.0336(2) 0.0529(11) Uani 1.0 4 d . . . C32 C 1.6299(5) 0.13484(14) 0.0091(3) 0.0694(16) Uani 1.0 4 d . . . C33 C 1.5268(5) 0.15718(14) 0.0155(3) 0.0720(17) Uani 1.0 4 d . . . C34 C 1.4319(4) 0.14544(11) 0.0468(3) 0.0534(12) Uani 1.0 4 d . . . C35 C 1.4371(4) 0.11062(10) 0.07359(17) 0.0376(8) Uani 1.0 4 d . . . C36 C 1.5412(4) 0.08806(10) 0.06751(17) 0.0380(8) Uani 1.0 4 d . . . C37 C 1.0823(3) 0.07295(9) 0.08273(14) 0.0280(7) Uani 1.0 4 d . . . C38 C 1.0346(3) 0.03612(9) 0.10021(14) 0.0272(7) Uani 1.0 4 d . . . C39 C 1.0584(4) -0.01301(9) 0.16328(15) 0.0350(8) Uani 1.0 4 d . . . C40 C 0.9648(4) -0.03210(10) 0.13660(16) 0.0404(9) Uani 1.0 4 d . . . C41 C 0.7971(4) -0.03428(11) 0.05955(17) 0.0423(9) Uani 1.0 4 d . . . C42 C 0.7397(4) -0.01898(12) 0.01168(17) 0.0441(9) Uani 1.0 4 d . . . C43 C 0.7806(4) 0.01427(11) -0.01022(16) 0.0412(9) Uani 1.0 4 d . . . C44 C 0.8779(4) 0.03251(10) 0.01744(16) 0.0353(8) Uani 1.0 4 d . . . C45 C 0.9373(3) 0.01808(9) 0.06803(14) 0.0298(7) Uani 1.0 4 d . . . C46 C 0.8990(4) -0.01654(10) 0.08839(15) 0.0349(8) Uani 1.0 4 d . . . C47 C 0.6318(3) 0.37732(9) 0.19476(14) 0.0287(7) Uani 1.0 4 d . . . C48 C 0.5607(3) 0.34995(9) 0.15572(15) 0.0306(7) Uani 1.0 4 d . . . C49 C 0.4404(4) 0.36508(10) 0.12893(16) 0.0352(8) Uani 1.0 4 d . . . C50 C 0.3640(4) 0.38292(10) 0.17421(17) 0.0381(8) Uani 1.0 4 d . . . C51 C 0.4375(4) 0.41295(10) 0.20565(17) 0.0377(8) Uani 1.0 4 d . . . C52 C 0.5512(4) 0.39699(10) 0.23739(16) 0.0354(8) Uani 1.0 4 d . . . C53 C 0.8439(4) 0.38428(9) 0.23465(16) 0.0321(7) Uani 1.0 4 d . . . C54 C 0.9641(4) 0.36378(9) 0.24476(15) 0.0316(7) Uani 1.0 4 d . . . C55 C 1.0802(4) 0.31288(10) 0.22251(16) 0.0352(8) Uani 1.0 4 d . . . C56 C 1.1762(4) 0.32322(10) 0.25782(16) 0.0382(9) Uani 1.0 4 d . . . C57 C 1.2678(4) 0.36915(12) 0.32659(18) 0.0455(10) Uani 1.0 4 d . . . C58 C 1.2591(5) 0.40153(13) 0.3541(2) 0.0558(12) Uani 1.0 4 d . . . C59 C 1.1526(5) 0.42323(13) 0.3458(3) 0.0597(13) Uani 1.0 4 d . . . C60 C 1.0552(4) 0.41147(11) 0.31084(19) 0.0466(10) Uani 1.0 4 d . . . C61 C 1.0616(4) 0.37783(10) 0.28177(16) 0.0366(8) Uani 1.0 4 d . . . C62 C 1.1703(4) 0.35639(10) 0.28917(16) 0.0362(8) Uani 1.0 4 d . . . C63 C 0.7162(4) 0.33748(9) 0.27623(15) 0.0354(8) Uani 1.0 4 d . . . C64 C 0.7511(3) 0.29770(9) 0.27611(15) 0.0293(7) Uani 1.0 4 d . . . C65 C 0.7876(4) 0.24527(9) 0.22299(17) 0.0405(9) Uani 1.0 4 d . . . C66 C 0.7917(4) 0.22374(10) 0.27075(18) 0.0427(9) Uani 1.0 4 d . . . C67 C 0.7769(4) 0.21805(11) 0.37704(19) 0.0465(10) Uani 1.0 4 d . . . C68 C 0.7562(4) 0.23379(13) 0.4285(2) 0.0519(11) Uani 1.0 4 d . . . C69 C 0.7371(4) 0.27174(13) 0.43246(19) 0.0501(11) Uani 1.0 4 d . . . C70 C 0.7379(4) 0.29310(11) 0.38337(16) 0.0405(9) Uani 1.0 4 d . . . C71 C 0.7556(4) 0.27737(9) 0.32936(16) 0.0332(8) Uani 1.0 4 d . . . C72 C 0.7752(4) 0.23920(10) 0.32604(17) 0.0378(8) Uani 1.0 4 d . . . C73 C 0.5957(4) 0.30241(10) 0.08362(17) 0.0370(8) Uani 1.0 4 d . . . C74 C 0.6962(4) 0.27857(9) 0.06178(15) 0.0328(8) Uani 1.0 4 d . . . C75 C 0.8940(4) 0.25562(10) 0.07923(16) 0.0399(9) Uani 1.0 4 d . . . C76 C 0.8868(4) 0.23429(10) 0.03078(17) 0.0425(9) Uani 1.0 4 d . . . C77 C 0.7656(5) 0.21456(11) -0.05795(18) 0.0499(11) Uani 1.0 4 d . . . C78 C 0.6629(5) 0.21733(13) -0.09304(18) 0.0544(12) Uani 1.0 4 d . . . C79 C 0.5653(5) 0.23955(13) -0.07827(18) 0.0514(11) Uani 1.0 4 d . . . C80 C 0.5715(4) 0.25940(11) -0.02735(16) 0.0403(9) Uani 1.0 4 d . . . C81 C 0.6792(4) 0.25764(9) 0.00953(15) 0.0359(8) Uani 1.0 4 d . . . C82 C 0.7788(4) 0.23491(10) -0.00546(16) 0.0395(9) Uani 1.0 4 d . . . C83 C 0.6751(4) 0.36411(10) 0.06763(15) 0.0349(8) Uani 1.0 4 d . . . C84 C 0.8103(4) 0.36992(9) 0.05966(14) 0.0309(7) Uani 1.0 4 d . . . C85 C 1.0135(4) 0.35563(10) 0.08590(16) 0.0369(8) Uani 1.0 4 d . . . C86 C 1.0573(4) 0.37687(10) 0.04336(16) 0.0384(8) Uani 1.0 4 d . . . C87 C 1.0138(5) 0.42136(11) -0.03629(17) 0.0461(10) Uani 1.0 4 d . . . C88 C 0.9302(5) 0.44032(12) -0.06998(19) 0.0556(12) Uani 1.0 4 d . . . C89 C 0.8035(5) 0.43648(12) -0.06165(19) 0.0533(12) Uani 1.0 4 d . . . C90 C 0.7622(4) 0.41372(10) -0.02054(16) 0.0417(9) Uani 1.0 4 d . . . C91 C 0.8472(4) 0.39382(9) 0.01536(15) 0.0337(8) Uani 1.0 4 d . . . C92 C 0.9739(4) 0.39745(10) 0.00712(16) 0.0383(9) Uani 1.0 4 d . . . C93 C 0.6665(5) -0.02070(13) 0.4061(2) 0.0572(12) Uani 1.0 4 d . . . C94 C 1.4477(5) 0.26412(18) 0.3147(3) 0.0755(17) Uani 1.0 4 d . . . C95 C 1.4879(7) 0.19269(19) 0.2058(4) 0.105(3) Uani 1.0 4 d . . . C96 C 1.1095(6) 0.21644(15) 0.2788(3) 0.088(2) Uani 1.0 4 d . . . H1 H 0.9327 0.0718 0.1870 0.0345 Uiso 1.0 4 calc R . . H2 H 1.0680 0.1382 0.1810 0.0352 Uiso 1.0 4 calc R . . H3A H 0.9683 0.1494 0.0900 0.0474 Uiso 1.0 4 calc R . . H3B H 0.8885 0.1129 0.0948 0.0474 Uiso 1.0 4 calc R . . H4A H 0.8715 0.1747 0.1708 0.0525 Uiso 1.0 4 calc R . . H4B H 0.7696 0.1642 0.1208 0.0525 Uiso 1.0 4 calc R . . H5A H 0.7301 0.1086 0.1692 0.0482 Uiso 1.0 4 calc R . . H5B H 0.7070 0.1426 0.2110 0.0482 Uiso 1.0 4 calc R . . H6A H 0.8241 0.0963 0.2616 0.0412 Uiso 1.0 4 calc R . . H6B H 0.9000 0.1337 0.2602 0.0412 Uiso 1.0 4 calc R . . H7A H 0.9643 0.0352 0.2590 0.0371 Uiso 1.0 4 calc R . . H7B H 0.9896 0.0576 0.3180 0.0371 Uiso 1.0 4 calc R . . H9 H 1.3897 -0.0017 0.2555 0.0449 Uiso 1.0 4 calc R . . H10 H 1.4004 -0.0359 0.3389 0.0485 Uiso 1.0 4 calc R . . H11 H 1.3015 -0.0563 0.4303 0.0608 Uiso 1.0 4 calc R . . H12 H 1.1334 -0.0564 0.4860 0.0680 Uiso 1.0 4 calc R . . H13 H 0.9570 -0.0232 0.4574 0.0597 Uiso 1.0 4 calc R . . H14 H 0.9538 0.0145 0.3763 0.0474 Uiso 1.0 4 calc R . . H17A H 1.0934 0.1048 0.3276 0.0395 Uiso 1.0 4 calc R . . H17B H 1.0869 0.1331 0.2748 0.0395 Uiso 1.0 4 calc R . . H19 H 1.4921 0.0815 0.2308 0.0444 Uiso 1.0 4 calc R . . H20 H 1.6000 0.1144 0.3011 0.0494 Uiso 1.0 4 calc R . . H21 H 1.5989 0.1597 0.3830 0.0595 Uiso 1.0 4 calc R . . H22 H 1.4878 0.1956 0.4437 0.0670 Uiso 1.0 4 calc R . . H23 H 1.2732 0.1931 0.4396 0.0600 Uiso 1.0 4 calc R . . H24 H 1.1668 0.1552 0.3736 0.0485 Uiso 1.0 4 calc R . . H27A H 1.2444 0.1383 0.1456 0.0365 Uiso 1.0 4 calc R . . H27B H 1.2021 0.1320 0.0787 0.0365 Uiso 1.0 4 calc R . . H29 H 1.4570 0.0206 0.1469 0.0397 Uiso 1.0 4 calc R . . H30 H 1.6144 0.0385 0.0916 0.0438 Uiso 1.0 4 calc R . . H31 H 1.7070 0.0864 0.0282 0.0634 Uiso 1.0 4 calc R . . H32 H 1.6954 0.1434 -0.0128 0.0833 Uiso 1.0 4 calc R . . H33 H 1.5232 0.1807 -0.0020 0.0864 Uiso 1.0 4 calc R . . H34 H 1.3621 0.1606 0.0506 0.0641 Uiso 1.0 4 calc R . . H37A H 1.1510 0.0693 0.0570 0.0335 Uiso 1.0 4 calc R . . H37B H 1.0160 0.0861 0.0603 0.0335 Uiso 1.0 4 calc R . . H39 H 1.1029 -0.0240 0.1953 0.0420 Uiso 1.0 4 calc R . . H40 H 0.9439 -0.0557 0.1502 0.0484 Uiso 1.0 4 calc R . . H41 H 0.7689 -0.0570 0.0738 0.0507 Uiso 1.0 4 calc R . . H42 H 0.6712 -0.0310 -0.0071 0.0529 Uiso 1.0 4 calc R . . H43 H 0.7410 0.0243 -0.0443 0.0494 Uiso 1.0 4 calc R . . H44 H 0.9050 0.0550 0.0022 0.0424 Uiso 1.0 4 calc R . . H47 H 0.6640 0.3965 0.1687 0.0345 Uiso 1.0 4 calc R . . H48 H 0.5396 0.3287 0.1806 0.0367 Uiso 1.0 4 calc R . . H49A H 0.4584 0.3833 0.0988 0.0422 Uiso 1.0 4 calc R . . H49B H 0.3926 0.3450 0.1099 0.0422 Uiso 1.0 4 calc R . . H50A H 0.3396 0.3643 0.2025 0.0457 Uiso 1.0 4 calc R . . H50B H 0.2882 0.3934 0.1552 0.0457 Uiso 1.0 4 calc R . . H51A H 0.4624 0.4315 0.1773 0.0453 Uiso 1.0 4 calc R . . H51B H 0.3858 0.4252 0.2338 0.0453 Uiso 1.0 4 calc R . . H52A H 0.5260 0.3795 0.2673 0.0425 Uiso 1.0 4 calc R . . H52B H 0.5990 0.4168 0.2572 0.0425 Uiso 1.0 4 calc R . . H53A H 0.8279 0.3991 0.2693 0.0385 Uiso 1.0 4 calc R . . H53B H 0.8495 0.4010 0.2012 0.0385 Uiso 1.0 4 calc R . . H55 H 1.0861 0.2907 0.2015 0.0423 Uiso 1.0 4 calc R . . H56 H 1.2476 0.3084 0.2617 0.0459 Uiso 1.0 4 calc R . . H57 H 1.3403 0.3549 0.3325 0.0546 Uiso 1.0 4 calc R . . H58 H 1.3254 0.4098 0.3792 0.0670 Uiso 1.0 4 calc R . . H59 H 1.1485 0.4462 0.3647 0.0717 Uiso 1.0 4 calc R . . H60 H 0.9831 0.4260 0.3062 0.0559 Uiso 1.0 4 calc R . . H63A H 0.6272 0.3393 0.2824 0.0425 Uiso 1.0 4 calc R . . H63B H 0.7607 0.3494 0.3097 0.0425 Uiso 1.0 4 calc R . . H65 H 0.7986 0.2344 0.1863 0.0486 Uiso 1.0 4 calc R . . H66 H 0.8056 0.1983 0.2672 0.0512 Uiso 1.0 4 calc R . . H67 H 0.7927 0.1926 0.3752 0.0558 Uiso 1.0 4 calc R . . H68 H 0.7545 0.2191 0.4624 0.0623 Uiso 1.0 4 calc R . . H69 H 0.7238 0.2826 0.4690 0.0601 Uiso 1.0 4 calc R . . H70 H 0.7263 0.3187 0.3863 0.0486 Uiso 1.0 4 calc R . . H73A H 0.5380 0.3092 0.0507 0.0444 Uiso 1.0 4 calc R . . H73B H 0.5492 0.2885 0.1119 0.0444 Uiso 1.0 4 calc R . . H75 H 0.9675 0.2552 0.1034 0.0479 Uiso 1.0 4 calc R . . H76 H 0.9540 0.2192 0.0216 0.0510 Uiso 1.0 4 calc R . . H77 H 0.8301 0.1988 -0.0684 0.0599 Uiso 1.0 4 calc R . . H78 H 0.6568 0.2039 -0.1284 0.0652 Uiso 1.0 4 calc R . . H79 H 0.4936 0.2410 -0.1036 0.0617 Uiso 1.0 4 calc R . . H80 H 0.5041 0.2741 -0.0172 0.0484 Uiso 1.0 4 calc R . . H83A H 0.6387 0.3877 0.0789 0.0419 Uiso 1.0 4 calc R . . H83B H 0.6349 0.3569 0.0298 0.0419 Uiso 1.0 4 calc R . . H85 H 1.0704 0.3424 0.1106 0.0443 Uiso 1.0 4 calc R . . H86 H 1.1431 0.3779 0.0380 0.0461 Uiso 1.0 4 calc R . . H87 H 1.0991 0.4241 -0.0418 0.0553 Uiso 1.0 4 calc R . . H88 H 0.9569 0.4562 -0.0993 0.0667 Uiso 1.0 4 calc R . . H89 H 0.7458 0.4501 -0.0853 0.0640 Uiso 1.0 4 calc R . . H90 H 0.6764 0.4112 -0.0160 0.0501 Uiso 1.0 4 calc R . . H93A H 0.7319 -0.0049 0.4227 0.0687 Uiso 1.0 4 calc R . . H93B H 0.6217 -0.0316 0.4375 0.0687 Uiso 1.0 4 calc R . . H93C H 0.6097 -0.0063 0.3809 0.0687 Uiso 1.0 4 calc R . . H94A H 1.5243 0.2516 0.3270 0.0906 Uiso 1.0 4 calc R . . H94B H 1.3816 0.2461 0.3084 0.0906 Uiso 1.0 4 calc R . . H94C H 1.4259 0.2813 0.3450 0.0906 Uiso 1.0 4 calc R . . H96A H 1.0925 0.2421 0.2694 0.1050 Uiso 1.0 4 calc R . . H96B H 1.1909 0.2144 0.2989 0.1050 Uiso 1.0 4 calc R . . H96C H 1.0469 0.2072 0.3039 0.1050 Uiso 1.0 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Zn1 0.0275(2) 0.02492(18) 0.02754(19) 0.00215(14) 0.00228(15) -0.00091(14) Zn2 0.0329(3) 0.02305(18) 0.02854(19) 0.00287(14) 0.00082(15) -0.00072(14) Cl1 0.0340(5) 0.0549(6) 0.0554(6) -0.0110(5) -0.0046(5) 0.0141(5) Cl2 0.0795(9) 0.0712(8) 0.0602(8) 0.0256(7) 0.0194(7) -0.0010(6) Cl3 0.0418(5) 0.0317(4) 0.0397(5) -0.0032(4) -0.0098(4) 0.0040(4) Cl4 0.0334(5) 0.0403(5) 0.0331(4) 0.0063(4) 0.0051(4) 0.0065(4) O1 0.0437(17) 0.0564(18) 0.0592(19) 0.0080(14) 0.0024(14) 0.0191(15) O2 0.055(2) 0.0500(18) 0.085(3) -0.0142(15) -0.0151(18) 0.0280(17) O3 0.219(7) 0.113(4) 0.096(4) -0.118(5) -0.061(4) 0.022(3) O4 0.064(3) 0.273(8) 0.118(5) 0.078(4) 0.039(3) 0.073(5) O5 0.054(2) 0.076(3) 0.082(3) 0.0070(18) 0.0106(19) -0.015(2) O6 0.101(4) 0.062(3) 0.142(5) -0.010(3) 0.017(3) 0.008(3) O7 0.107(4) 0.075(3) 0.148(5) 0.034(3) 0.029(4) 0.033(3) O8 0.139(5) 0.159(5) 0.070(3) 0.058(4) 0.022(3) -0.023(3) O9 0.087(3) 0.112(4) 0.065(3) -0.065(3) -0.033(2) 0.047(3) O10 0.076(4) 0.041(3) 0.120(6) 0.007(3) 0.035(4) -0.020(3) O11 0.040(3) 0.090(4) 0.057(3) -0.004(3) -0.019(3) 0.018(3) O12 0.064(3) 0.064(3) 0.032(2) -0.021(3) 0.0002(19) -0.0029(19) O13 0.220(9) 0.089(5) 0.045(3) 0.068(6) -0.046(4) -0.011(3) O14 0.068(4) 0.059(4) 0.187(8) -0.010(3) -0.041(5) -0.004(4) O15 0.070(3) 0.0520(19) 0.089(3) 0.0292(17) 0.024(2) 0.0149(18) O16 0.101(5) 0.104(5) 0.138(6) 0.032(4) 0.089(5) 0.035(5) O17 0.103(3) 0.0343(15) 0.061(2) 0.0040(17) 0.024(2) 0.0010(14) O18 0.059(2) 0.068(3) 0.072(3) 0.0050(17) 0.0056(18) 0.0165(18) O19 0.090(4) 0.104(4) 0.136(5) -0.020(3) -0.022(3) 0.028(4) O20 0.139(5) 0.055(3) 0.112(4) -0.035(3) 0.020(4) -0.024(3) O21 0.040(6) 0.054(6) 0.042(5) -0.013(5) -0.013(4) 0.025(5) O22 0.082(9) 0.057(7) 0.033(5) -0.026(6) -0.011(5) -0.004(5) O23 0.30(4) 0.17(3) 0.24(3) 0.22(3) -0.14(3) -0.10(2) O24 0.034(8) 0.030(7) 0.061(9) -0.005(6) 0.024(7) 0.007(7) O25 0.063(11) 0.083(12) 0.010(6) 0.023(10) -0.000(7) -0.007(6) O26 0.004(5) 0.059(9) 0.054(9) 0.007(5) -0.009(5) -0.013(8) N1 0.0296(15) 0.0253(13) 0.0296(14) -0.0013(11) 0.0056(12) -0.0006(11) N2 0.0249(14) 0.0239(13) 0.0309(14) 0.0023(11) 0.0042(11) 0.0001(11) N3 0.0308(15) 0.0291(14) 0.0303(14) -0.0001(12) -0.0027(12) 0.0010(11) N4 0.0311(15) 0.0318(14) 0.0305(14) -0.0030(12) 0.0052(12) -0.0048(12) N5 0.0296(15) 0.0313(14) 0.0265(14) 0.0038(12) 0.0023(11) -0.0024(11) N6 0.0330(15) 0.0246(13) 0.0306(14) 0.0021(11) -0.0015(12) -0.0011(11) N7 0.0311(15) 0.0219(12) 0.0282(14) 0.0029(11) -0.0014(11) 0.0011(10) N8 0.0346(16) 0.0255(13) 0.0309(14) 0.0012(12) 0.0001(12) -0.0043(11) N9 0.0308(15) 0.0292(14) 0.0331(15) 0.0063(12) 0.0019(12) 0.0044(12) N10 0.0407(17) 0.0231(13) 0.0338(15) 0.0034(12) 0.0013(13) 0.0002(11) N11 0.0451(18) 0.0265(14) 0.0345(16) 0.0027(13) 0.0053(14) -0.0026(12) N12 0.0343(16) 0.0315(15) 0.0315(15) 0.0028(12) 0.0034(12) 0.0034(12) C1 0.0282(17) 0.0277(16) 0.0305(16) 0.0019(13) 0.0027(13) 0.0006(13) C2 0.0288(17) 0.0270(16) 0.0329(17) 0.0065(13) 0.0077(14) -0.0009(13) C3 0.039(2) 0.041(2) 0.039(2) 0.0150(16) 0.0066(16) 0.0091(16) C4 0.043(3) 0.042(2) 0.048(3) 0.0168(17) 0.0111(18) 0.0067(17) C5 0.0277(19) 0.043(2) 0.050(3) 0.0108(16) 0.0091(16) 0.0016(17) C6 0.0309(18) 0.0352(18) 0.0380(19) 0.0044(14) 0.0113(15) 0.0002(15) C7 0.0312(18) 0.0302(16) 0.0314(17) -0.0017(14) 0.0025(14) 0.0034(13) C8 0.0331(18) 0.0266(15) 0.0264(16) -0.0045(13) -0.0021(13) -0.0032(12) C9 0.0310(19) 0.0343(18) 0.046(2) 0.0033(15) -0.0064(16) -0.0000(16) C10 0.040(2) 0.0336(18) 0.045(3) 0.0016(16) -0.0137(17) 0.0014(16) C11 0.078(4) 0.035(2) 0.037(2) -0.003(2) -0.018(3) 0.0076(16) C12 0.095(4) 0.042(3) 0.031(2) -0.008(3) -0.008(3) 0.0062(17) C13 0.076(4) 0.041(3) 0.033(2) -0.013(2) 0.009(2) -0.0001(16) C14 0.053(3) 0.0316(18) 0.0334(19) -0.0078(16) 0.0021(17) -0.0008(14) C15 0.045(2) 0.0278(16) 0.0277(17) -0.0093(15) -0.0055(15) -0.0000(13) C16 0.051(3) 0.0291(17) 0.0341(19) -0.0061(16) -0.0153(17) -0.0004(14) C17 0.0348(19) 0.0327(17) 0.0319(17) -0.0034(14) 0.0069(15) -0.0076(14) C18 0.0360(19) 0.0270(16) 0.0289(16) -0.0035(14) 0.0060(14) -0.0007(13) C19 0.0272(18) 0.044(2) 0.040(2) -0.0043(15) 0.0041(15) -0.0033(16) C20 0.034(2) 0.047(3) 0.042(2) -0.0074(16) -0.0018(16) -0.0020(17) C21 0.054(3) 0.045(3) 0.048(3) -0.0118(19) -0.013(2) -0.0041(18) C22 0.080(4) 0.043(3) 0.043(3) -0.011(3) -0.013(3) -0.0060(18) C23 0.078(4) 0.037(2) 0.035(2) 0.001(2) 0.001(2) -0.0064(16) C24 0.059(3) 0.0319(18) 0.0308(18) -0.0039(17) 0.0053(17) -0.0037(14) C25 0.046(2) 0.0275(16) 0.0259(16) -0.0048(15) 0.0035(15) 0.0002(13) C26 0.046(3) 0.0358(19) 0.0326(18) -0.0101(16) -0.0045(16) 0.0037(15) C27 0.0288(17) 0.0238(15) 0.0393(18) 0.0018(13) 0.0065(14) 0.0014(13) C28 0.0290(17) 0.0296(16) 0.0337(17) 0.0003(13) 0.0043(14) -0.0037(13) C29 0.0332(19) 0.0331(17) 0.0327(18) 0.0096(14) -0.0015(14) -0.0013(14) C30 0.0296(19) 0.042(2) 0.0382(19) 0.0073(15) 0.0012(15) -0.0073(15) C31 0.039(3) 0.053(3) 0.069(3) 0.0024(19) 0.022(2) 0.000(3) C32 0.048(3) 0.059(3) 0.105(5) 0.001(3) 0.042(3) 0.015(3) C33 0.058(3) 0.048(3) 0.114(5) 0.001(3) 0.043(3) 0.021(3) C34 0.043(3) 0.037(2) 0.082(4) 0.0031(18) 0.024(3) 0.008(2) C35 0.034(2) 0.0340(18) 0.046(2) 0.0015(15) 0.0102(16) -0.0024(16) C36 0.0293(19) 0.040(2) 0.045(2) 0.0012(15) 0.0073(16) -0.0053(16) C37 0.0307(17) 0.0262(15) 0.0272(16) 0.0024(13) 0.0031(13) -0.0004(12) C38 0.0281(17) 0.0260(15) 0.0276(16) 0.0048(13) 0.0038(13) -0.0015(12) C39 0.047(3) 0.0248(16) 0.0328(18) 0.0007(15) -0.0015(16) 0.0014(13) C40 0.056(3) 0.0272(17) 0.038(2) -0.0100(16) 0.0033(18) -0.0007(14) C41 0.044(3) 0.043(2) 0.040(2) -0.0126(17) 0.0041(17) -0.0127(17) C42 0.036(2) 0.055(3) 0.042(2) -0.0046(18) 0.0011(17) -0.0154(18) C43 0.038(2) 0.052(3) 0.0332(19) 0.0094(17) -0.0035(16) -0.0094(17) C44 0.0342(19) 0.0369(18) 0.0347(18) 0.0068(15) 0.0001(15) -0.0034(15) C45 0.0288(17) 0.0307(16) 0.0300(17) 0.0037(13) 0.0024(13) -0.0038(13) C46 0.039(2) 0.0355(18) 0.0300(17) -0.0046(15) 0.0011(15) -0.0041(14) C47 0.0299(17) 0.0232(15) 0.0326(17) 0.0043(13) -0.0027(14) 0.0001(12) C48 0.0317(18) 0.0259(16) 0.0341(17) -0.0005(13) 0.0013(14) -0.0003(13) C49 0.0281(18) 0.0388(19) 0.0382(19) -0.0002(15) -0.0033(15) -0.0025(15) C50 0.0327(19) 0.0346(18) 0.047(2) 0.0029(15) 0.0032(16) 0.0026(16) C51 0.039(2) 0.0326(18) 0.041(2) 0.0076(15) 0.0007(16) 0.0001(15) C52 0.039(2) 0.0306(17) 0.0362(19) 0.0085(15) -0.0003(16) -0.0049(14) C53 0.0338(19) 0.0244(15) 0.0372(18) 0.0029(13) -0.0051(15) -0.0045(13) C54 0.0345(19) 0.0279(16) 0.0320(17) -0.0008(14) -0.0007(14) 0.0028(13) C55 0.038(2) 0.0298(17) 0.0384(19) 0.0066(15) 0.0062(16) 0.0060(14) C56 0.0322(19) 0.043(2) 0.039(2) 0.0076(16) 0.0046(16) 0.0150(16) C57 0.033(2) 0.056(3) 0.046(3) -0.0027(18) -0.0065(17) 0.0156(19) C58 0.049(3) 0.062(3) 0.053(3) -0.012(3) -0.022(2) 0.008(3) C59 0.063(3) 0.049(3) 0.063(3) -0.003(3) -0.028(3) -0.009(3) C60 0.044(3) 0.040(2) 0.053(3) 0.0018(17) -0.0140(19) -0.0016(18) C61 0.036(2) 0.0363(18) 0.0367(19) -0.0026(15) -0.0041(15) 0.0062(15) C62 0.0319(19) 0.042(2) 0.0346(18) -0.0018(15) -0.0003(15) 0.0132(15) C63 0.047(3) 0.0277(17) 0.0315(18) 0.0106(15) 0.0053(16) 0.0024(13) C64 0.0280(17) 0.0272(16) 0.0325(17) 0.0045(13) 0.0012(14) 0.0023(13) C65 0.052(3) 0.0255(17) 0.044(2) 0.0031(16) 0.0043(18) -0.0003(15) C66 0.054(3) 0.0244(17) 0.049(3) 0.0045(16) 0.0019(19) 0.0055(15) C67 0.051(3) 0.038(2) 0.051(3) 0.0060(18) 0.0009(19) 0.0160(18) C68 0.050(3) 0.055(3) 0.051(3) 0.007(2) 0.004(2) 0.024(2) C69 0.050(3) 0.059(3) 0.043(3) 0.013(2) 0.0106(19) 0.0109(19) C70 0.043(3) 0.045(2) 0.0348(19) 0.0126(17) 0.0076(16) 0.0077(16) C71 0.0290(18) 0.0319(17) 0.0390(19) 0.0057(14) 0.0032(15) 0.0077(14) C72 0.036(2) 0.0323(18) 0.045(2) 0.0024(15) 0.0014(16) 0.0102(15) C73 0.039(2) 0.0326(18) 0.039(2) -0.0022(15) -0.0011(16) -0.0106(15) C74 0.044(2) 0.0233(15) 0.0314(17) -0.0030(14) 0.0045(15) -0.0010(13) C75 0.049(3) 0.0354(19) 0.0354(19) 0.0099(17) 0.0027(17) 0.0003(15) C76 0.058(3) 0.0316(18) 0.039(2) 0.0097(17) 0.0114(18) -0.0005(15) C77 0.073(3) 0.041(3) 0.037(2) 0.005(2) 0.016(2) -0.0068(17) C78 0.078(4) 0.056(3) 0.029(2) -0.006(3) 0.008(2) -0.0134(18) C79 0.064(3) 0.059(3) 0.032(2) -0.006(3) 0.0029(19) -0.0095(18) C80 0.049(3) 0.040(2) 0.0324(19) -0.0085(17) 0.0070(17) -0.0050(15) C81 0.054(3) 0.0240(16) 0.0307(17) -0.0065(15) 0.0116(16) 0.0003(13) C82 0.060(3) 0.0277(17) 0.0322(18) -0.0004(16) 0.0130(17) 0.0008(14) C83 0.040(2) 0.0340(18) 0.0305(17) 0.0023(15) -0.0035(15) 0.0047(14) C84 0.039(2) 0.0258(15) 0.0277(16) 0.0032(14) 0.0006(14) -0.0014(13) C85 0.0318(19) 0.041(2) 0.0384(19) 0.0045(15) 0.0023(15) 0.0039(15) C86 0.040(2) 0.0353(19) 0.041(2) 0.0007(16) 0.0093(16) 0.0035(15) C87 0.061(3) 0.042(2) 0.037(2) -0.0104(19) 0.0075(19) 0.0057(17) C88 0.085(4) 0.043(3) 0.038(3) -0.009(3) 0.001(3) 0.0102(18) C89 0.074(4) 0.042(3) 0.043(3) -0.005(2) -0.015(3) 0.0092(18) C90 0.055(3) 0.0325(18) 0.036(2) -0.0008(17) -0.0051(18) 0.0029(15) C91 0.046(3) 0.0260(16) 0.0281(17) 0.0003(15) -0.0016(15) -0.0007(13) C92 0.053(3) 0.0281(17) 0.0335(18) -0.0049(16) 0.0004(17) -0.0025(14) C93 0.068(4) 0.049(3) 0.055(3) 0.007(3) 0.006(3) 0.001(2) C94 0.039(3) 0.110(5) 0.079(4) 0.006(3) 0.009(3) 0.023(4) C95 0.093(5) 0.073(5) 0.146(7) 0.001(4) -0.021(5) 0.045(5) C96 0.091(5) 0.045(3) 0.121(6) 0.005(3) -0.045(4) 0.008(3) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2006)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Zn1 N1 2.178(3) yes . . Zn1 N2 2.174(3) yes . . Zn1 N3 2.115(3) yes . . Zn1 N4 2.175(3) yes . . Zn1 N5 2.139(3) yes . . Zn1 N6 2.171(3) yes . . Zn2 N7 2.210(3) yes . . Zn2 N8 2.168(3) yes . . Zn2 N9 2.171(3) yes . . Zn2 N10 2.117(3) yes . . Zn2 N11 2.148(3) yes . . Zn2 N12 2.141(3) yes . . Cl1 O1 1.435(4) yes . . Cl1 O2 1.410(4) yes . . Cl1 O3 1.424(6) yes . . Cl1 O4 1.363(6) yes . . Cl2 O5 1.414(4) yes . . Cl2 O6 1.449(5) yes . . Cl2 O7 1.428(6) yes . . Cl2 O8 1.405(5) yes . . Cl3 O9 1.417(5) yes . . Cl3 O10 1.390(5) yes . . Cl3 O11 1.428(5) yes . . Cl3 O12 1.424(5) yes . . Cl3 O21 1.448(10) yes . . Cl3 O22 1.399(11) yes . . Cl3 O23 1.40(3) yes . . Cl4 O13 1.369(6) yes . . Cl4 O14 1.423(6) yes . . Cl4 O15 1.429(4) yes . . Cl4 O16 1.390(8) yes . . Cl4 O24 1.427(15) yes . . Cl4 O25 1.333(13) yes . . Cl4 O26 1.430(12) yes . . O10 O21 1.462(12) yes . . O10 O22 1.205(13) yes . . O11 O22 1.432(14) yes . . O11 O23 1.13(3) yes . . O12 O21 1.199(12) yes . . O12 O23 1.49(3) yes . . O13 O24 1.455(17) yes . . O13 O26 1.105(17) yes . . O14 O24 1.206(19) yes . . O14 O25 1.488(19) yes . . O16 O25 1.11(2) yes . . O16 O26 1.511(18) yes . . O17 C93 1.409(6) yes . . O18 C94 1.414(7) yes . . O19 C95 1.444(10) yes . . O20 C96 1.366(9) yes . . N1 C1 1.502(5) yes . . N1 C7 1.484(5) yes . . N1 C17 1.481(5) yes . . N2 C2 1.498(5) yes . . N2 C27 1.472(5) yes . . N2 C37 1.486(5) yes . . N3 C8 1.323(5) yes . . N3 C9 1.370(5) yes . . N4 C18 1.321(5) yes . . N4 C19 1.366(5) yes . . N5 C28 1.330(5) yes . . N5 C29 1.375(5) yes . . N6 C38 1.325(5) yes . . N6 C39 1.369(5) yes . . N7 C47 1.501(5) yes . . N7 C53 1.476(5) yes . . N7 C63 1.486(5) yes . . N8 C48 1.501(5) yes . . N8 C73 1.481(5) yes . . N8 C83 1.493(5) yes . . N9 C54 1.324(5) yes . . N9 C55 1.372(5) yes . . N10 C64 1.316(5) yes . . N10 C65 1.373(5) yes . . N11 C74 1.325(5) yes . . N11 C75 1.363(6) yes . . N12 C84 1.321(5) yes . . N12 C85 1.370(5) yes . . C1 C2 1.532(5) yes . . C1 C6 1.531(5) yes . . C2 C3 1.533(5) yes . . C3 C4 1.528(6) yes . . C4 C5 1.516(6) yes . . C5 C6 1.526(6) yes . . C7 C8 1.509(5) yes . . C8 C15 1.425(5) yes . . C9 C10 1.359(6) yes . . C10 C16 1.404(6) yes . . C11 C12 1.357(8) yes . . C11 C16 1.423(6) yes . . C12 C13 1.398(7) yes . . C13 C14 1.377(6) yes . . C14 C15 1.424(6) yes . . C15 C16 1.418(6) yes . . C17 C18 1.509(5) yes . . C18 C25 1.429(5) yes . . C19 C20 1.358(6) yes . . C20 C26 1.414(6) yes . . C21 C22 1.366(7) yes . . C21 C26 1.413(6) yes . . C22 C23 1.397(8) yes . . C23 C24 1.376(6) yes . . C24 C25 1.417(6) yes . . C25 C26 1.415(6) yes . . C27 C28 1.516(5) yes . . C28 C35 1.422(6) yes . . C29 C30 1.356(6) yes . . C30 C36 1.399(6) yes . . C31 C32 1.354(8) yes . . C31 C36 1.424(6) yes . . C32 C33 1.404(8) yes . . C33 C34 1.363(8) yes . . C34 C35 1.417(6) yes . . C35 C36 1.417(6) yes . . C37 C38 1.508(5) yes . . C38 C45 1.422(5) yes . . C39 C40 1.355(6) yes . . C40 C46 1.410(6) yes . . C41 C42 1.359(6) yes . . C41 C46 1.419(6) yes . . C42 C43 1.400(6) yes . . C43 C44 1.378(6) yes . . C44 C45 1.406(5) yes . . C45 C46 1.423(5) yes . . C47 C48 1.529(5) yes . . C47 C52 1.535(5) yes . . C48 C49 1.522(5) yes . . C49 C50 1.520(6) yes . . C50 C51 1.520(6) yes . . C51 C52 1.520(6) yes . . C53 C54 1.516(5) yes . . C54 C61 1.421(5) yes . . C55 C56 1.343(6) yes . . C56 C62 1.417(6) yes . . C57 C58 1.350(7) yes . . C57 C62 1.411(6) yes . . C58 C59 1.410(7) yes . . C59 C60 1.366(7) yes . . C60 C61 1.406(6) yes . . C61 C62 1.423(6) yes . . C63 C64 1.505(5) yes . . C64 C71 1.435(5) yes . . C65 C66 1.354(6) yes . . C66 C72 1.417(6) yes . . C67 C68 1.351(7) yes . . C67 C72 1.408(6) yes . . C68 C69 1.409(7) yes . . C69 C70 1.377(6) yes . . C70 C71 1.396(6) yes . . C71 C72 1.416(5) yes . . C73 C74 1.508(6) yes . . C74 C81 1.432(5) yes . . C75 C76 1.363(6) yes . . C76 C82 1.405(6) yes . . C77 C78 1.348(7) yes . . C77 C82 1.423(6) yes . . C78 C79 1.396(7) yes . . C79 C80 1.380(6) yes . . C80 C81 1.411(6) yes . . C81 C82 1.425(6) yes . . C83 C84 1.510(6) yes . . C84 C91 1.421(5) yes . . C85 C86 1.360(6) yes . . C86 C92 1.417(6) yes . . C87 C88 1.355(7) yes . . C87 C92 1.417(6) yes . . C88 C89 1.411(8) yes . . C89 C90 1.358(6) yes . . C90 C91 1.411(6) yes . . C91 C92 1.409(6) yes . . C1 H1 1.000 no . . C2 H2 1.000 no . . C3 H3A 0.990 no . . C3 H3B 0.990 no . . C4 H4A 0.990 no . . C4 H4B 0.990 no . . C5 H5A 0.990 no . . C5 H5B 0.990 no . . C6 H6A 0.990 no . . C6 H6B 0.990 no . . C7 H7A 0.990 no . . C7 H7B 0.990 no . . C9 H9 0.950 no . . C10 H10 0.950 no . . C11 H11 0.950 no . . C12 H12 0.950 no . . C13 H13 0.950 no . . C14 H14 0.950 no . . C17 H17A 0.990 no . . C17 H17B 0.990 no . . C19 H19 0.950 no . . C20 H20 0.950 no . . C21 H21 0.950 no . . C22 H22 0.950 no . . C23 H23 0.950 no . . C24 H24 0.950 no . . C27 H27A 0.990 no . . C27 H27B 0.990 no . . C29 H29 0.950 no . . C30 H30 0.950 no . . C31 H31 0.950 no . . C32 H32 0.950 no . . C33 H33 0.950 no . . C34 H34 0.950 no . . C37 H37A 0.990 no . . C37 H37B 0.990 no . . C39 H39 0.950 no . . C40 H40 0.950 no . . C41 H41 0.950 no . . C42 H42 0.950 no . . C43 H43 0.950 no . . C44 H44 0.950 no . . C47 H47 1.000 no . . C48 H48 1.000 no . . C49 H49A 0.990 no . . C49 H49B 0.990 no . . C50 H50A 0.990 no . . C50 H50B 0.990 no . . C51 H51A 0.990 no . . C51 H51B 0.990 no . . C52 H52A 0.990 no . . C52 H52B 0.990 no . . C53 H53A 0.990 no . . C53 H53B 0.990 no . . C55 H55 0.950 no . . C56 H56 0.950 no . . C57 H57 0.950 no . . C58 H58 0.950 no . . C59 H59 0.950 no . . C60 H60 0.950 no . . C63 H63A 0.990 no . . C63 H63B 0.990 no . . C65 H65 0.950 no . . C66 H66 0.950 no . . C67 H67 0.950 no . . C68 H68 0.950 no . . C69 H69 0.950 no . . C70 H70 0.950 no . . C73 H73A 0.990 no . . C73 H73B 0.990 no . . C75 H75 0.950 no . . C76 H76 0.950 no . . C77 H77 0.950 no . . C78 H78 0.950 no . . C79 H79 0.950 no . . C80 H80 0.950 no . . C83 H83A 0.990 no . . C83 H83B 0.990 no . . C85 H85 0.950 no . . C86 H86 0.950 no . . C87 H87 0.950 no . . C88 H88 0.950 no . . C89 H89 0.950 no . . C90 H90 0.950 no . . C93 H93A 0.980 no . . C93 H93B 0.980 no . . C93 H93C 0.980 no . . C94 H94A 0.980 no . . C94 H94B 0.980 no . . C94 H94C 0.980 no . . C96 H96A 0.980 no . . C96 H96B 0.980 no . . C96 H96C 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 N1 Zn1 N2 81.48(11) yes . . . N1 Zn1 N3 79.88(11) yes . . . N1 Zn1 N4 79.85(11) yes . . . N1 Zn1 N5 151.75(10) yes . . . N1 Zn1 N6 95.78(11) yes . . . N2 Zn1 N3 157.90(11) yes . . . N2 Zn1 N4 103.86(11) yes . . . N2 Zn1 N5 77.04(11) yes . . . N2 Zn1 N6 79.44(10) yes . . . N3 Zn1 N4 84.42(11) yes . . . N3 Zn1 N5 124.27(11) yes . . . N3 Zn1 N6 90.73(11) yes . . . N4 Zn1 N5 87.66(11) yes . . . N4 Zn1 N6 173.96(11) yes . . . N5 Zn1 N6 98.07(11) yes . . . N7 Zn2 N8 80.82(11) yes . . . N7 Zn2 N9 76.40(11) yes . . . N7 Zn2 N10 80.60(11) yes . . . N7 Zn2 N11 155.58(12) yes . . . N7 Zn2 N12 105.44(11) yes . . . N8 Zn2 N9 150.08(11) yes . . . N8 Zn2 N10 109.13(12) yes . . . N8 Zn2 N11 79.64(11) yes . . . N8 Zn2 N12 80.47(11) yes . . . N9 Zn2 N10 86.12(11) yes . . . N9 Zn2 N11 126.66(12) yes . . . N9 Zn2 N12 87.12(11) yes . . . N10 Zn2 N11 92.12(11) yes . . . N10 Zn2 N12 169.60(12) yes . . . N11 Zn2 N12 85.60(12) yes . . . O1 Cl1 O2 110.1(2) yes . . . O1 Cl1 O3 108.3(3) yes . . . O1 Cl1 O4 110.4(3) yes . . . O2 Cl1 O3 105.6(3) yes . . . O2 Cl1 O4 113.6(4) yes . . . O3 Cl1 O4 108.5(4) yes . . . O5 Cl2 O6 107.3(3) yes . . . O5 Cl2 O7 108.8(3) yes . . . O5 Cl2 O8 114.4(3) yes . . . O6 Cl2 O7 111.0(3) yes . . . O6 Cl2 O8 105.0(4) yes . . . O7 Cl2 O8 110.1(4) yes . . . O9 Cl3 O10 109.5(4) yes . . . O9 Cl3 O11 110.6(3) yes . . . O9 Cl3 O12 108.2(3) yes . . . O9 Cl3 O21 114.9(5) yes . . . O9 Cl3 O22 111.6(6) yes . . . O9 Cl3 O23 111.5(11) yes . . . O10 Cl3 O11 109.4(4) yes . . . O10 Cl3 O12 110.2(4) yes . . . O10 Cl3 O21 61.9(5) yes . . . O10 Cl3 O22 51.2(6) yes . . . O10 Cl3 O23 138.1(11) yes . . . O11 Cl3 O12 108.8(3) yes . . . O11 Cl3 O21 133.8(5) yes . . . O11 Cl3 O22 60.9(6) yes . . . O11 Cl3 O23 47.3(12) yes . . . O12 Cl3 O21 49.3(5) yes . . . O12 Cl3 O22 139.9(6) yes . . . O12 Cl3 O23 63.7(12) yes . . . O21 Cl3 O22 107.2(6) yes . . . O21 Cl3 O23 106.4(13) yes . . . O22 Cl3 O23 104.7(13) yes . . . O13 Cl4 O14 108.3(5) yes . . . O13 Cl4 O15 107.9(4) yes . . . O13 Cl4 O16 110.6(5) yes . . . O13 Cl4 O24 62.7(7) yes . . . O13 Cl4 O25 144.5(9) yes . . . O13 Cl4 O26 46.4(8) yes . . . O14 Cl4 O15 112.2(3) yes . . . O14 Cl4 O16 108.0(5) yes . . . O14 Cl4 O24 50.0(8) yes . . . O14 Cl4 O25 65.2(9) yes . . . O14 Cl4 O26 129.8(7) yes . . . O15 Cl4 O16 109.9(4) yes . . . O15 Cl4 O24 107.0(6) yes . . . O15 Cl4 O25 106.5(8) yes . . . O15 Cl4 O26 116.8(7) yes . . . O16 Cl4 O24 142.4(7) yes . . . O16 Cl4 O25 48.1(9) yes . . . O16 Cl4 O26 64.8(8) yes . . . O24 Cl4 O25 114.2(11) yes . . . O24 Cl4 O26 103.7(9) yes . . . O25 Cl4 O26 108.8(11) yes . . . Cl3 O10 O21 61.0(5) yes . . . Cl3 O10 O22 64.8(6) yes . . . O21 O10 O22 118.2(8) yes . . . Cl3 O11 O22 58.5(5) yes . . . Cl3 O11 O23 65.1(16) yes . . . O22 O11 O23 118.9(15) yes . . . Cl3 O12 O21 66.4(5) yes . . . Cl3 O12 O23 57.3(12) yes . . . O21 O12 O23 115.5(12) yes . . . Cl4 O13 O24 60.6(7) yes . . . Cl4 O13 O26 69.7(8) yes . . . O24 O13 O26 122.2(11) yes . . . Cl4 O14 O24 65.1(8) yes . . . Cl4 O14 O25 54.4(7) yes . . . O24 O14 O25 118.4(10) yes . . . Cl4 O16 O25 63.3(8) yes . . . Cl4 O16 O26 58.9(6) yes . . . O25 O16 O26 117.1(11) yes . . . Cl3 O21 O10 57.1(4) yes . . . Cl3 O21 O12 64.3(5) yes . . . O10 O21 O12 120.1(8) yes . . . Cl3 O22 O10 64.0(6) yes . . . Cl3 O22 O11 60.6(5) yes . . . O10 O22 O11 121.2(9) yes . . . Cl3 O23 O11 67.6(16) yes . . . Cl3 O23 O12 58.9(12) yes . . . O11 O23 O12 124(3) yes . . . Cl4 O24 O13 56.7(6) yes . . . Cl4 O24 O14 64.8(9) yes . . . O13 O24 O14 116.2(12) yes . . . Cl4 O25 O14 60.3(7) yes . . . Cl4 O25 O16 68.7(9) yes . . . O14 O25 O16 121.6(11) yes . . . Cl4 O26 O13 63.9(7) yes . . . Cl4 O26 O16 56.3(6) yes . . . O13 O26 O16 119.4(11) yes . . . Zn1 N1 C1 105.8(2) yes . . . Zn1 N1 C7 104.9(2) yes . . . Zn1 N1 C17 110.3(2) yes . . . C1 N1 C7 111.1(3) yes . . . C1 N1 C17 113.3(3) yes . . . C7 N1 C17 111.0(3) yes . . . Zn1 N2 C2 109.5(2) yes . . . Zn1 N2 C27 104.51(19) yes . . . Zn1 N2 C37 105.96(19) yes . . . C2 N2 C27 112.2(3) yes . . . C2 N2 C37 114.7(3) yes . . . C27 N2 C37 109.2(3) yes . . . Zn1 N3 C8 114.2(3) yes . . . Zn1 N3 C9 125.6(3) yes . . . C8 N3 C9 120.1(3) yes . . . Zn1 N4 C18 114.7(3) yes . . . Zn1 N4 C19 125.2(3) yes . . . C18 N4 C19 119.6(3) yes . . . Zn1 N5 C28 112.3(3) yes . . . Zn1 N5 C29 127.7(3) yes . . . C28 N5 C29 118.9(3) yes . . . Zn1 N6 C38 114.2(2) yes . . . Zn1 N6 C39 126.1(3) yes . . . C38 N6 C39 118.8(3) yes . . . Zn2 N7 C47 108.27(19) yes . . . Zn2 N7 C53 104.3(2) yes . . . Zn2 N7 C63 107.68(19) yes . . . C47 N7 C53 110.8(3) yes . . . C47 N7 C63 114.5(3) yes . . . C53 N7 C63 110.7(3) yes . . . Zn2 N8 C48 106.3(2) yes . . . Zn2 N8 C73 105.6(2) yes . . . Zn2 N8 C83 109.7(2) yes . . . C48 N8 C73 110.6(3) yes . . . C48 N8 C83 113.1(3) yes . . . C73 N8 C83 111.2(3) yes . . . Zn2 N9 C54 114.2(3) yes . . . Zn2 N9 C55 126.5(3) yes . . . C54 N9 C55 119.2(3) yes . . . Zn2 N10 C64 114.2(3) yes . . . Zn2 N10 C65 124.0(3) yes . . . C64 N10 C65 119.5(3) yes . . . Zn2 N11 C74 113.7(3) yes . . . Zn2 N11 C75 125.5(3) yes . . . C74 N11 C75 119.8(3) yes . . . Zn2 N12 C84 115.4(3) yes . . . Zn2 N12 C85 125.3(3) yes . . . C84 N12 C85 119.2(3) yes . . . N1 C1 C2 108.9(3) yes . . . N1 C1 C6 113.8(3) yes . . . C2 C1 C6 112.5(3) yes . . . N2 C2 C1 109.9(3) yes . . . N2 C2 C3 114.3(3) yes . . . C1 C2 C3 111.6(3) yes . . . C2 C3 C4 110.8(4) yes . . . C3 C4 C5 109.7(4) yes . . . C4 C5 C6 110.6(3) yes . . . C1 C6 C5 111.5(3) yes . . . N1 C7 C8 112.6(3) yes . . . N3 C8 C7 116.9(3) yes . . . N3 C8 C15 121.6(3) yes . . . C7 C8 C15 121.4(4) yes . . . N3 C9 C10 122.0(4) yes . . . C9 C10 C16 120.0(4) yes . . . C12 C11 C16 120.9(5) yes . . . C11 C12 C13 120.6(4) yes . . . C12 C13 C14 121.0(5) yes . . . C13 C14 C15 119.4(4) yes . . . C8 C15 C14 122.6(4) yes . . . C8 C15 C16 117.9(4) yes . . . C14 C15 C16 119.5(4) yes . . . C10 C16 C11 123.2(4) yes . . . C10 C16 C15 118.3(4) yes . . . C11 C16 C15 118.5(4) yes . . . N1 C17 C18 115.3(3) yes . . . N4 C18 C17 118.7(3) yes . . . N4 C18 C25 121.8(4) yes . . . C17 C18 C25 119.5(3) yes . . . N4 C19 C20 122.7(4) yes . . . C19 C20 C26 119.7(4) yes . . . C22 C21 C26 119.8(5) yes . . . C21 C22 C23 120.7(5) yes . . . C22 C23 C24 121.0(5) yes . . . C23 C24 C25 119.8(4) yes . . . C18 C25 C24 123.1(4) yes . . . C18 C25 C26 118.2(4) yes . . . C24 C25 C26 118.7(4) yes . . . C20 C26 C21 122.2(4) yes . . . C20 C26 C25 117.9(4) yes . . . C21 C26 C25 120.0(4) yes . . . N2 C27 C28 110.6(3) yes . . . N5 C28 C27 116.9(3) yes . . . N5 C28 C35 122.4(4) yes . . . C27 C28 C35 120.7(3) yes . . . N5 C29 C30 122.6(4) yes . . . C29 C30 C36 119.9(4) yes . . . C32 C31 C36 120.7(5) yes . . . C31 C32 C33 120.9(5) yes . . . C32 C33 C34 120.5(5) yes . . . C33 C34 C35 120.1(4) yes . . . C28 C35 C34 122.8(4) yes . . . C28 C35 C36 117.6(4) yes . . . C34 C35 C36 119.6(4) yes . . . C30 C36 C31 123.1(4) yes . . . C30 C36 C35 118.7(4) yes . . . C31 C36 C35 118.2(4) yes . . . N2 C37 C38 113.3(3) yes . . . N6 C38 C37 115.4(3) yes . . . N6 C38 C45 122.4(3) yes . . . C37 C38 C45 122.2(3) yes . . . N6 C39 C40 123.4(4) yes . . . C39 C40 C46 119.1(4) yes . . . C42 C41 C46 120.3(4) yes . . . C41 C42 C43 120.7(4) yes . . . C42 C43 C44 120.4(4) yes . . . C43 C44 C45 120.6(4) yes . . . C38 C45 C44 123.6(3) yes . . . C38 C45 C46 117.7(3) yes . . . C44 C45 C46 118.6(3) yes . . . C40 C46 C41 122.4(4) yes . . . C40 C46 C45 118.4(4) yes . . . C41 C46 C45 119.3(4) yes . . . N7 C47 C48 108.5(3) yes . . . N7 C47 C52 114.2(3) yes . . . C48 C47 C52 113.3(3) yes . . . N8 C48 C47 108.0(3) yes . . . N8 C48 C49 113.5(3) yes . . . C47 C48 C49 113.4(3) yes . . . C48 C49 C50 111.7(3) yes . . . C49 C50 C51 110.2(3) yes . . . C50 C51 C52 110.2(3) yes . . . C47 C52 C51 110.6(3) yes . . . N7 C53 C54 110.2(3) yes . . . N9 C54 C53 116.0(3) yes . . . N9 C54 C61 122.4(4) yes . . . C53 C54 C61 121.5(3) yes . . . N9 C55 C56 122.9(4) yes . . . C55 C56 C62 119.7(4) yes . . . C58 C57 C62 120.5(4) yes . . . C57 C58 C59 120.7(5) yes . . . C58 C59 C60 120.5(5) yes . . . C59 C60 C61 120.0(4) yes . . . C54 C61 C60 123.3(4) yes . . . C54 C61 C62 117.5(4) yes . . . C60 C61 C62 119.3(4) yes . . . C56 C62 C57 122.8(4) yes . . . C56 C62 C61 118.2(4) yes . . . C57 C62 C61 118.9(4) yes . . . N7 C63 C64 115.9(3) yes . . . N10 C64 C63 117.7(3) yes . . . N10 C64 C71 122.3(3) yes . . . C63 C64 C71 119.8(3) yes . . . N10 C65 C66 122.4(4) yes . . . C65 C66 C72 120.1(4) yes . . . C68 C67 C72 120.4(4) yes . . . C67 C68 C69 120.7(5) yes . . . C68 C69 C70 120.0(4) yes . . . C69 C70 C71 120.5(4) yes . . . C64 C71 C70 123.4(4) yes . . . C64 C71 C72 117.6(4) yes . . . C70 C71 C72 118.9(4) yes . . . C66 C72 C67 122.5(4) yes . . . C66 C72 C71 118.0(4) yes . . . C67 C72 C71 119.5(4) yes . . . N8 C73 C74 111.8(3) yes . . . N11 C74 C73 115.9(3) yes . . . N11 C74 C81 122.1(4) yes . . . C73 C74 C81 121.9(4) yes . . . N11 C75 C76 122.8(4) yes . . . C75 C76 C82 119.1(4) yes . . . C78 C77 C82 120.9(5) yes . . . C77 C78 C79 121.0(4) yes . . . C78 C79 C80 120.9(5) yes . . . C79 C80 C81 119.3(4) yes . . . C74 C81 C80 123.2(4) yes . . . C74 C81 C82 116.9(4) yes . . . C80 C81 C82 119.9(4) yes . . . C76 C82 C77 122.7(4) yes . . . C76 C82 C81 119.2(4) yes . . . C77 C82 C81 118.1(4) yes . . . N8 C83 C84 115.3(3) yes . . . N12 C84 C83 118.3(3) yes . . . N12 C84 C91 122.2(4) yes . . . C83 C84 C91 119.5(3) yes . . . N12 C85 C86 122.7(4) yes . . . C85 C86 C92 119.4(4) yes . . . C88 C87 C92 119.9(5) yes . . . C87 C88 C89 120.1(5) yes . . . C88 C89 C90 121.4(5) yes . . . C89 C90 C91 119.7(5) yes . . . C84 C91 C90 122.5(4) yes . . . C84 C91 C92 118.3(4) yes . . . C90 C91 C92 119.2(4) yes . . . C86 C92 C87 122.3(4) yes . . . C86 C92 C91 118.1(4) yes . . . C87 C92 C91 119.7(4) yes . . . N1 C1 H1 107.079 no . . . C2 C1 H1 107.091 no . . . C6 C1 H1 107.079 no . . . N2 C2 H2 106.848 no . . . C1 C2 H2 106.844 no . . . C3 C2 H2 106.861 no . . . C2 C3 H3A 109.472 no . . . C2 C3 H3B 109.479 no . . . C4 C3 H3A 109.474 no . . . C4 C3 H3B 109.466 no . . . H3A C3 H3B 108.049 no . . . C3 C4 H4A 109.735 no . . . C3 C4 H4B 109.739 no . . . C5 C4 H4A 109.746 no . . . C5 C4 H4B 109.732 no . . . H4A C4 H4B 108.210 no . . . C4 C5 H5A 109.524 no . . . C4 C5 H5B 109.514 no . . . C6 C5 H5A 109.528 no . . . C6 C5 H5B 109.512 no . . . H5A C5 H5B 108.077 no . . . C1 C6 H6A 109.322 no . . . C1 C6 H6B 109.308 no . . . C5 C6 H6A 109.314 no . . . C5 C6 H6B 109.321 no . . . H6A C6 H6B 107.969 no . . . N1 C7 H7A 109.078 no . . . N1 C7 H7B 109.088 no . . . C8 C7 H7A 109.089 no . . . C8 C7 H7B 109.084 no . . . H7A C7 H7B 107.831 no . . . N3 C9 H9 119.015 no . . . C10 C9 H9 119.018 no . . . C9 C10 H10 120.006 no . . . C16 C10 H10 120.014 no . . . C12 C11 H11 119.552 no . . . C16 C11 H11 119.573 no . . . C11 C12 H12 119.708 no . . . C13 C12 H12 119.701 no . . . C12 C13 H13 119.505 no . . . C14 C13 H13 119.495 no . . . C13 C14 H14 120.286 no . . . C15 C14 H14 120.294 no . . . N1 C17 H17A 108.461 no . . . N1 C17 H17B 108.444 no . . . C18 C17 H17A 108.444 no . . . C18 C17 H17B 108.440 no . . . H17A C17 H17B 107.470 no . . . N4 C19 H19 118.642 no . . . C20 C19 H19 118.648 no . . . C19 C20 H20 120.161 no . . . C26 C20 H20 120.153 no . . . C22 C21 H21 120.105 no . . . C26 C21 H21 120.093 no . . . C21 C22 H22 119.643 no . . . C23 C22 H22 119.646 no . . . C22 C23 H23 119.525 no . . . C24 C23 H23 119.520 no . . . C23 C24 H24 120.102 no . . . C25 C24 H24 120.093 no . . . N2 C27 H27A 109.527 no . . . N2 C27 H27B 109.530 no . . . C28 C27 H27A 109.533 no . . . C28 C27 H27B 109.534 no . . . H27A C27 H27B 108.079 no . . . N5 C29 H29 118.707 no . . . C30 C29 H29 118.708 no . . . C29 C30 H30 120.067 no . . . C36 C30 H30 120.065 no . . . C32 C31 H31 119.650 no . . . C36 C31 H31 119.670 no . . . C31 C32 H32 119.561 no . . . C33 C32 H32 119.565 no . . . C32 C33 H33 119.768 no . . . C34 C33 H33 119.759 no . . . C33 C34 H34 119.941 no . . . C35 C34 H34 119.914 no . . . N2 C37 H37A 108.912 no . . . N2 C37 H37B 108.909 no . . . C38 C37 H37A 108.889 no . . . C38 C37 H37B 108.898 no . . . H37A C37 H37B 107.751 no . . . N6 C39 H39 118.293 no . . . C40 C39 H39 118.288 no . . . C39 C40 H40 120.433 no . . . C46 C40 H40 120.435 no . . . C42 C41 H41 119.861 no . . . C46 C41 H41 119.838 no . . . C41 C42 H42 119.647 no . . . C43 C42 H42 119.640 no . . . C42 C43 H43 119.814 no . . . C44 C43 H43 119.820 no . . . C43 C44 H44 119.719 no . . . C45 C44 H44 119.704 no . . . N7 C47 H47 106.760 no . . . C48 C47 H47 106.780 no . . . C52 C47 H47 106.754 no . . . N8 C48 H48 107.196 no . . . C47 C48 H48 107.201 no . . . C49 C48 H48 107.197 no . . . C48 C49 H49A 109.284 no . . . C48 C49 H49B 109.280 no . . . C50 C49 H49A 109.295 no . . . C50 C49 H49B 109.280 no . . . H49A C49 H49B 107.945 no . . . C49 C50 H50A 109.624 no . . . C49 C50 H50B 109.609 no . . . C51 C50 H50A 109.628 no . . . C51 C50 H50B 109.621 no . . . H50A C50 H50B 108.143 no . . . C50 C51 H51A 109.627 no . . . C50 C51 H51B 109.633 no . . . C52 C51 H51A 109.616 no . . . C52 C51 H51B 109.625 no . . . H51A C51 H51B 108.120 no . . . C47 C52 H52A 109.543 no . . . C47 C52 H52B 109.536 no . . . C51 C52 H52A 109.518 no . . . C51 C52 H52B 109.527 no . . . H52A C52 H52B 108.092 no . . . N7 C53 H53A 109.615 no . . . N7 C53 H53B 109.622 no . . . C54 C53 H53A 109.619 no . . . C54 C53 H53B 109.621 no . . . H53A C53 H53B 108.163 no . . . N9 C55 H55 118.559 no . . . C56 C55 H55 118.543 no . . . C55 C56 H56 120.165 no . . . C62 C56 H56 120.136 no . . . C58 C57 H57 119.753 no . . . C62 C57 H57 119.746 no . . . C57 C58 H58 119.647 no . . . C59 C58 H58 119.677 no . . . C58 C59 H59 119.726 no . . . C60 C59 H59 119.726 no . . . C59 C60 H60 119.996 no . . . C61 C60 H60 119.999 no . . . N7 C63 H63A 108.307 no . . . N7 C63 H63B 108.307 no . . . C64 C63 H63A 108.326 no . . . C64 C63 H63B 108.320 no . . . H63A C63 H63B 107.411 no . . . N10 C65 H65 118.814 no . . . C66 C65 H65 118.789 no . . . C65 C66 H66 119.967 no . . . C72 C66 H66 119.978 no . . . C68 C67 H67 119.817 no . . . C72 C67 H67 119.815 no . . . C67 C68 H68 119.673 no . . . C69 C68 H68 119.658 no . . . C68 C69 H69 120.014 no . . . C70 C69 H69 120.028 no . . . C69 C70 H70 119.745 no . . . C71 C70 H70 119.739 no . . . N8 C73 H73A 109.257 no . . . N8 C73 H73B 109.265 no . . . C74 C73 H73A 109.246 no . . . C74 C73 H73B 109.236 no . . . H73A C73 H73B 107.935 no . . . N11 C75 H75 118.605 no . . . C76 C75 H75 118.622 no . . . C75 C76 H76 120.429 no . . . C82 C76 H76 120.440 no . . . C78 C77 H77 119.567 no . . . C82 C77 H77 119.573 no . . . C77 C78 H78 119.492 no . . . C79 C78 H78 119.511 no . . . C78 C79 H79 119.546 no . . . C80 C79 H79 119.577 no . . . C79 C80 H80 120.357 no . . . C81 C80 H80 120.369 no . . . N8 C83 H83A 108.438 no . . . N8 C83 H83B 108.436 no . . . C84 C83 H83A 108.445 no . . . C84 C83 H83B 108.447 no . . . H83A C83 H83B 107.498 no . . . N12 C85 H85 118.650 no . . . C86 C85 H85 118.644 no . . . C85 C86 H86 120.328 no . . . C92 C86 H86 120.305 no . . . C88 C87 H87 120.028 no . . . C92 C87 H87 120.032 no . . . C87 C88 H88 119.941 no . . . C89 C88 H88 119.939 no . . . C88 C89 H89 119.295 no . . . C90 C89 H89 119.299 no . . . C89 C90 H90 120.175 no . . . C91 C90 H90 120.175 no . . . O17 C93 H93A 109.478 no . . . O17 C93 H93B 109.463 no . . . O17 C93 H93C 109.471 no . . . H93A C93 H93B 109.472 no . . . H93A C93 H93C 109.477 no . . . H93B C93 H93C 109.467 no . . . O18 C94 H94A 109.474 no . . . O18 C94 H94B 109.464 no . . . O18 C94 H94C 109.477 no . . . H94A C94 H94B 109.480 no . . . H94A C94 H94C 109.469 no . . . H94B C94 H94C 109.463 no . . . O20 C96 H96A 109.474 no . . . O20 C96 H96B 109.463 no . . . O20 C96 H96C 109.475 no . . . H96A C96 H96B 109.464 no . . . H96A C96 H96C 109.479 no . . . H96B C96 H96C 109.473 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N1 Zn1 N2 C2 4.01(14) no . . . . N1 Zn1 N2 C27 124.45(15) no . . . . N1 Zn1 N2 C37 -120.24(16) no . . . . N2 Zn1 N1 C1 23.96(14) no . . . . N2 Zn1 N1 C7 141.45(16) no . . . . N2 Zn1 N1 C17 -98.95(16) no . . . . N1 Zn1 N3 C8 13.73(17) no . . . . N1 Zn1 N3 C9 -160.9(3) no . . . . N3 Zn1 N1 C1 -144.12(16) no . . . . N3 Zn1 N1 C7 -26.63(14) no . . . . N3 Zn1 N1 C17 92.96(16) no . . . . N1 Zn1 N4 C18 -1.11(18) no . . . . N1 Zn1 N4 C19 170.8(3) no . . . . N4 Zn1 N1 C1 129.80(16) no . . . . N4 Zn1 N1 C7 -112.71(16) no . . . . N4 Zn1 N1 C17 6.89(15) no . . . . N1 Zn1 N5 C28 -13.6(4) no . . . . N1 Zn1 N5 C29 153.84(18) no . . . . N5 Zn1 N1 C1 64.7(3) no . . . . N5 Zn1 N1 C7 -177.82(16) no . . . . N5 Zn1 N1 C17 -58.2(3) no . . . . N1 Zn1 N6 C38 86.26(19) no . . . . N1 Zn1 N6 C39 -83.4(3) no . . . . N6 Zn1 N1 C1 -54.42(15) no . . . . N6 Zn1 N1 C7 63.08(15) no . . . . N6 Zn1 N1 C17 -177.33(15) no . . . . N2 Zn1 N3 C8 -19.1(4) no . . . . N2 Zn1 N3 C9 166.2(2) no . . . . N3 Zn1 N2 C2 36.7(4) no . . . . N3 Zn1 N2 C27 157.2(2) no . . . . N3 Zn1 N2 C37 -87.5(3) no . . . . N2 Zn1 N4 C18 77.4(2) no . . . . N2 Zn1 N4 C19 -110.7(2) no . . . . N4 Zn1 N2 C2 -73.25(16) no . . . . N4 Zn1 N2 C27 47.18(17) no . . . . N4 Zn1 N2 C37 162.50(14) no . . . . N2 Zn1 N5 C28 27.82(16) no . . . . N2 Zn1 N5 C29 -164.7(3) no . . . . N5 Zn1 N2 C2 -157.51(16) no . . . . N5 Zn1 N2 C27 -37.08(14) no . . . . N5 Zn1 N2 C37 78.24(15) no . . . . N2 Zn1 N6 C38 6.07(18) no . . . . N2 Zn1 N6 C39 -163.5(3) no . . . . N6 Zn1 N2 C2 101.57(16) no . . . . N6 Zn1 N2 C27 -137.99(16) no . . . . N6 Zn1 N2 C37 -22.68(14) no . . . . N3 Zn1 N4 C18 -81.80(19) no . . . . N3 Zn1 N4 C19 90.1(3) no . . . . N4 Zn1 N3 C8 94.38(18) no . . . . N4 Zn1 N3 C9 -80.3(2) no . . . . N3 Zn1 N5 C28 -158.60(15) no . . . . N3 Zn1 N5 C29 8.9(3) no . . . . N5 Zn1 N3 C8 177.70(14) no . . . . N5 Zn1 N3 C9 3.0(3) no . . . . N3 Zn1 N6 C38 166.16(19) no . . . . N3 Zn1 N6 C39 -3.5(3) no . . . . N6 Zn1 N3 C8 -82.02(18) no . . . . N6 Zn1 N3 C9 103.3(2) no . . . . N4 Zn1 N5 C28 -76.98(18) no . . . . N4 Zn1 N5 C29 90.5(2) no . . . . N5 Zn1 N4 C18 153.44(19) no . . . . N5 Zn1 N4 C19 -34.6(2) no . . . . N5 Zn1 N6 C38 -69.05(19) no . . . . N5 Zn1 N6 C39 121.3(2) no . . . . N6 Zn1 N5 C28 104.97(17) no . . . . N6 Zn1 N5 C29 -87.6(2) no . . . . N7 Zn2 N8 C48 -22.88(14) no . . . . N7 Zn2 N8 C73 -140.44(17) no . . . . N7 Zn2 N8 C83 99.69(16) no . . . . N8 Zn2 N7 C47 -7.44(15) no . . . . N8 Zn2 N7 C53 -125.46(15) no . . . . N8 Zn2 N7 C63 116.90(16) no . . . . N7 Zn2 N9 C54 -20.17(17) no . . . . N7 Zn2 N9 C55 159.6(3) no . . . . N9 Zn2 N7 C47 153.01(17) no . . . . N9 Zn2 N7 C53 34.99(14) no . . . . N9 Zn2 N7 C63 -82.65(16) no . . . . N7 Zn2 N10 C64 -15.94(19) no . . . . N7 Zn2 N10 C65 -178.6(3) no . . . . N10 Zn2 N7 C47 -118.74(17) no . . . . N10 Zn2 N7 C53 123.24(16) no . . . . N10 Zn2 N7 C63 5.60(15) no . . . . N7 Zn2 N11 C74 30.2(4) no . . . . N7 Zn2 N11 C75 -161.12(19) no . . . . N11 Zn2 N7 C47 -44.6(4) no . . . . N11 Zn2 N7 C53 -162.7(2) no . . . . N11 Zn2 N7 C63 79.7(3) no . . . . N7 Zn2 N12 C84 -72.1(2) no . . . . N7 Zn2 N12 C85 110.2(2) no . . . . N12 Zn2 N7 C47 69.94(17) no . . . . N12 Zn2 N7 C53 -48.09(16) no . . . . N12 Zn2 N7 C63 -165.72(14) no . . . . N8 Zn2 N9 C54 21.3(4) no . . . . N8 Zn2 N9 C55 -158.97(19) no . . . . N9 Zn2 N8 C48 -63.6(3) no . . . . N9 Zn2 N8 C73 178.87(16) no . . . . N9 Zn2 N8 C83 59.0(3) no . . . . N8 Zn2 N10 C64 -92.7(2) no . . . . N8 Zn2 N10 C65 104.6(3) no . . . . N10 Zn2 N8 C48 53.75(16) no . . . . N10 Zn2 N8 C73 -63.81(17) no . . . . N10 Zn2 N8 C83 176.32(14) no . . . . N8 Zn2 N11 C74 -7.15(19) no . . . . N8 Zn2 N11 C75 161.5(3) no . . . . N11 Zn2 N8 C48 142.40(16) no . . . . N11 Zn2 N8 C73 24.84(16) no . . . . N11 Zn2 N8 C83 -95.03(17) no . . . . N8 Zn2 N12 C84 5.53(18) no . . . . N8 Zn2 N12 C85 -172.2(3) no . . . . N12 Zn2 N8 C48 -130.37(16) no . . . . N12 Zn2 N8 C73 112.06(17) no . . . . N12 Zn2 N8 C83 -7.81(15) no . . . . N9 Zn2 N10 C64 60.9(2) no . . . . N9 Zn2 N10 C65 -101.8(3) no . . . . N10 Zn2 N9 C54 -101.43(19) no . . . . N10 Zn2 N9 C55 78.3(3) no . . . . N9 Zn2 N11 C74 -171.35(16) no . . . . N9 Zn2 N11 C75 -2.7(3) no . . . . N11 Zn2 N9 C54 168.82(16) no . . . . N11 Zn2 N9 C55 -11.4(3) no . . . . N9 Zn2 N12 C84 -147.1(2) no . . . . N9 Zn2 N12 C85 35.2(3) no . . . . N12 Zn2 N9 C54 86.48(19) no . . . . N12 Zn2 N9 C55 -93.8(3) no . . . . N10 Zn2 N11 C74 101.9(2) no . . . . N10 Zn2 N11 C75 -89.4(3) no . . . . N11 Zn2 N10 C64 -172.5(2) no . . . . N11 Zn2 N10 C65 24.8(3) no . . . . N11 Zn2 N12 C84 85.7(2) no . . . . N11 Zn2 N12 C85 -92.0(3) no . . . . N12 Zn2 N11 C74 -88.3(2) no . . . . N12 Zn2 N11 C75 80.4(3) no . . . . O9 Cl3 O10 O21 -108.4(3) no . . . . O9 Cl3 O10 O22 102.5(3) no . . . . O9 Cl3 O11 O22 -103.9(3) no . . . . O9 Cl3 O11 O23 100.7(3) no . . . . O9 Cl3 O12 O21 107.5(3) no . . . . O9 Cl3 O12 O23 -105.6(3) no . . . . O9 Cl3 O21 O10 99.8(4) no . . . . O9 Cl3 O21 O12 -93.2(4) no . . . . O9 Cl3 O22 O10 -98.2(5) no . . . . O9 Cl3 O22 O11 102.3(4) no . . . . O9 Cl3 O23 O11 -98.7(11) no . . . . O9 Cl3 O23 O12 100.4(7) no . . . . O10 Cl3 O11 O22 16.8(4) no . . . . O10 Cl3 O11 O23 -138.5(4) no . . . . O11 Cl3 O10 O21 130.1(3) no . . . . O11 Cl3 O10 O22 -19.0(4) no . . . . O10 Cl3 O12 O21 -12.2(4) no . . . . O10 Cl3 O12 O23 134.7(3) no . . . . O12 Cl3 O10 O21 10.5(3) no . . . . O12 Cl3 O10 O22 -138.6(3) no . . . . O10 Cl3 O21 O10 0.0(3) no . . . . O10 Cl3 O21 O12 167.0(6) no . . . . O21 Cl3 O10 O21 0.0(5) no . . . . O21 Cl3 O10 O22 -149.1(6) no . . . . O10 Cl3 O22 O10 -0.0(4) no . . . . O10 Cl3 O22 O11 -159.5(8) no . . . . O22 Cl3 O10 O21 149.1(8) no . . . . O22 Cl3 O10 O22 -0.0(7) no . . . . O10 Cl3 O23 O11 69(2) no . . . . O10 Cl3 O23 O12 -91.5(15) no . . . . O23 Cl3 O10 O21 83.3(19) no . . . . O23 Cl3 O10 O22 -65.8(19) no . . . . O11 Cl3 O12 O21 -132.2(3) no . . . . O11 Cl3 O12 O23 14.7(3) no . . . . O12 Cl3 O11 O22 137.3(3) no . . . . O12 Cl3 O11 O23 -18.1(4) no . . . . O11 Cl3 O21 O10 -90.6(6) no . . . . O11 Cl3 O21 O12 76.4(7) no . . . . O21 Cl3 O11 O22 86.2(7) no . . . . O21 Cl3 O11 O23 -69.2(7) no . . . . O11 Cl3 O22 O10 159.5(7) no . . . . O11 Cl3 O22 O11 -0.0(3) no . . . . O22 Cl3 O11 O22 -0.0(6) no . . . . O22 Cl3 O11 O23 -155.4(7) no . . . . O11 Cl3 O23 O11 -0.0(4) no . . . . O11 Cl3 O23 O12 -160.9(16) no . . . . O23 Cl3 O11 O22 155.4(16) no . . . . O23 Cl3 O11 O23 -0.0(15) no . . . . O12 Cl3 O21 O10 -167.0(6) no . . . . O12 Cl3 O21 O12 -0.0(3) no . . . . O21 Cl3 O12 O21 -0.0(5) no . . . . O21 Cl3 O12 O23 147.0(6) no . . . . O12 Cl3 O22 O10 74.5(9) no . . . . O12 Cl3 O22 O11 -85.0(8) no . . . . O22 Cl3 O12 O21 -65.4(9) no . . . . O22 Cl3 O12 O23 81.6(9) no . . . . O12 Cl3 O23 O11 160.9(16) no . . . . O12 Cl3 O23 O12 0.0(3) no . . . . O23 Cl3 O12 O21 -147.0(13) no . . . . O23 Cl3 O12 O23 0.0(12) no . . . . O21 Cl3 O22 O10 28.3(7) no . . . . O21 Cl3 O22 O11 -131.1(5) no . . . . O22 Cl3 O21 O10 -24.8(7) no . . . . O22 Cl3 O21 O12 142.2(7) no . . . . O21 Cl3 O23 O11 135.3(10) no . . . . O21 Cl3 O23 O12 -25.5(10) no . . . . O23 Cl3 O21 O10 -136.3(12) no . . . . O23 Cl3 O21 O12 30.6(13) no . . . . O22 Cl3 O23 O11 22.1(14) no . . . . O22 Cl3 O23 O12 -138.8(6) no . . . . O23 Cl3 O22 O10 141.0(13) no . . . . O23 Cl3 O22 O11 -18.4(13) no . . . . O13 Cl4 O14 O24 -24.9(5) no . . . . O13 Cl4 O14 O25 142.4(4) no . . . . O14 Cl4 O13 O24 21.3(4) no . . . . O14 Cl4 O13 O26 -128.0(4) no . . . . O15 Cl4 O13 O24 -100.4(3) no . . . . O15 Cl4 O13 O26 110.3(3) no . . . . O13 Cl4 O16 O25 -146.3(4) no . . . . O13 Cl4 O16 O26 8.0(4) no . . . . O16 Cl4 O13 O24 139.4(4) no . . . . O16 Cl4 O13 O26 -9.9(5) no . . . . O13 Cl4 O24 O13 0.0(4) no . . . . O13 Cl4 O24 O14 153.3(8) no . . . . O24 Cl4 O13 O24 0.0(7) no . . . . O24 Cl4 O13 O26 -149.3(8) no . . . . O13 Cl4 O25 O14 -86.9(14) no . . . . O13 Cl4 O25 O16 63.5(17) no . . . . O25 Cl4 O13 O24 94.0(15) no . . . . O25 Cl4 O13 O26 -55.3(16) no . . . . O13 Cl4 O26 O13 0.0(4) no . . . . O13 Cl4 O26 O16 -169.7(10) no . . . . O26 Cl4 O13 O24 149.3(10) no . . . . O26 Cl4 O13 O26 -0.0(9) no . . . . O15 Cl4 O14 O24 94.1(3) no . . . . O15 Cl4 O14 O25 -98.6(3) no . . . . O14 Cl4 O16 O25 -28.0(5) no . . . . O14 Cl4 O16 O26 126.2(3) no . . . . O16 Cl4 O14 O24 -144.6(4) no . . . . O16 Cl4 O14 O25 22.7(4) no . . . . O14 Cl4 O24 O13 -153.3(8) no . . . . O14 Cl4 O24 O14 -0.0(3) no . . . . O24 Cl4 O14 O24 -0.0(8) no . . . . O24 Cl4 O14 O25 167.3(8) no . . . . O14 Cl4 O25 O14 0.0(3) no . . . . O14 Cl4 O25 O16 150.5(11) no . . . . O25 Cl4 O14 O24 -167.3(10) no . . . . O25 Cl4 O14 O25 0.0(9) no . . . . O14 Cl4 O26 O13 76.7(10) no . . . . O14 Cl4 O26 O16 -93.0(8) no . . . . O26 Cl4 O14 O24 -72.9(10) no . . . . O26 Cl4 O14 O25 94.4(9) no . . . . O15 Cl4 O16 O25 94.7(3) no . . . . O15 Cl4 O16 O26 -111.1(3) no . . . . O15 Cl4 O24 O13 101.7(4) no . . . . O15 Cl4 O24 O14 -105.0(5) no . . . . O15 Cl4 O25 O14 107.3(4) no . . . . O15 Cl4 O25 O16 -102.2(8) no . . . . O15 Cl4 O26 O13 -89.7(7) no . . . . O15 Cl4 O26 O16 100.6(5) no . . . . O16 Cl4 O24 O13 -88.7(11) no . . . . O16 Cl4 O24 O14 64.6(12) no . . . . O24 Cl4 O16 O25 -74.7(12) no . . . . O24 Cl4 O16 O26 79.5(11) no . . . . O16 Cl4 O25 O14 -150.5(11) no . . . . O16 Cl4 O25 O16 0.0(4) no . . . . O25 Cl4 O16 O25 0.0(11) no . . . . O25 Cl4 O16 O26 154.3(12) no . . . . O16 Cl4 O26 O13 169.7(9) no . . . . O16 Cl4 O26 O16 -0.0(3) no . . . . O26 Cl4 O16 O25 -154.3(8) no . . . . O26 Cl4 O16 O26 0.0(7) no . . . . O24 Cl4 O25 O14 -10.6(10) no . . . . O24 Cl4 O25 O16 139.9(8) no . . . . O25 Cl4 O24 O13 -140.6(9) no . . . . O25 Cl4 O24 O14 12.6(12) no . . . . O24 Cl4 O26 O13 27.8(10) no . . . . O24 Cl4 O26 O16 -141.9(7) no . . . . O26 Cl4 O24 O13 -22.4(8) no . . . . O26 Cl4 O24 O14 130.9(8) no . . . . O25 Cl4 O26 O13 149.7(10) no . . . . O25 Cl4 O26 O16 -20.0(10) no . . . . O26 Cl4 O25 O14 -126.0(8) no . . . . O26 Cl4 O25 O16 24.5(12) no . . . . Cl3 O10 O21 Cl3 0.00(5) no . . . . Cl3 O10 O21 O12 -13.6(7) no . . . . Cl3 O10 O22 Cl3 -0.00(5) no . . . . Cl3 O10 O22 O11 20.9(8) no . . . . O21 O10 O22 Cl3 -30.7(8) no . . . . O21 O10 O22 O11 -9.7(15) no . . . . O22 O10 O21 Cl3 31.8(9) no . . . . O22 O10 O21 O12 18.3(13) no . . . . Cl3 O11 O22 Cl3 -0.00(5) no . . . . Cl3 O11 O22 O10 -21.6(8) no . . . . Cl3 O11 O23 Cl3 0.00(4) no . . . . Cl3 O11 O23 O12 19.7(18) no . . . . O22 O11 O23 Cl3 -23.9(16) no . . . . O22 O11 O23 O12 -4(4) no . . . . O23 O11 O22 Cl3 25.6(18) no . . . . O23 O11 O22 O10 4(3) no . . . . Cl3 O12 O21 Cl3 -0.00(4) no . . . . Cl3 O12 O21 O10 12.6(6) no . . . . Cl3 O12 O23 Cl3 -0.00(4) no . . . . Cl3 O12 O23 O11 -21.3(19) no . . . . O21 O12 O23 Cl3 33.6(13) no . . . . O21 O12 O23 O11 12(3) no . . . . O23 O12 O21 Cl3 -30.6(14) no . . . . O23 O12 O21 O10 -17.9(17) no . . . . Cl4 O13 O24 Cl4 0.00(4) no . . . . Cl4 O13 O24 O14 -27.0(8) no . . . . Cl4 O13 O26 Cl4 0.00(4) no . . . . Cl4 O13 O26 O16 9.8(9) no . . . . O24 O13 O26 Cl4 -31.7(11) no . . . . O24 O13 O26 O16 -21.9(18) no . . . . O26 O13 O24 Cl4 34.4(12) no . . . . O26 O13 O24 O14 7.4(17) no . . . . Cl4 O14 O24 Cl4 0.00(4) no . . . . Cl4 O14 O24 O13 24.8(7) no . . . . Cl4 O14 O25 Cl4 -0.00(4) no . . . . Cl4 O14 O25 O16 -32.6(12) no . . . . O24 O14 O25 Cl4 13.1(12) no . . . . O24 O14 O25 O16 -19(3) no . . . . O25 O14 O24 Cl4 -11.7(11) no . . . . O25 O14 O24 O13 13.1(16) no . . . . Cl4 O16 O25 Cl4 0.00(4) no . . . . Cl4 O16 O25 O14 30.2(11) no . . . . Cl4 O16 O26 Cl4 0.00(4) no . . . . Cl4 O16 O26 O13 -10.6(10) no . . . . O25 O16 O26 Cl4 25.8(13) no . . . . O25 O16 O26 O13 15(2) no . . . . O26 O16 O25 Cl4 -24.7(12) no . . . . O26 O16 O25 O14 5(3) no . . . . Zn1 N1 C1 C2 -48.1(3) no . . . . Zn1 N1 C1 C6 -174.53(17) no . . . . Zn1 N1 C7 C8 36.2(3) no . . . . Zn1 N1 C17 C18 -11.6(3) no . . . . C1 N1 C7 C8 150.1(3) no . . . . C7 N1 C1 C2 -161.4(3) no . . . . C7 N1 C1 C6 72.2(3) no . . . . C1 N1 C17 C18 -129.9(3) no . . . . C17 N1 C1 C2 72.8(3) no . . . . C17 N1 C1 C6 -53.6(4) no . . . . C7 N1 C17 C18 104.3(3) no . . . . C17 N1 C7 C8 -82.9(3) no . . . . Zn1 N2 C2 C1 -31.4(3) no . . . . Zn1 N2 C2 C3 -157.82(17) no . . . . Zn1 N2 C27 C28 41.9(3) no . . . . Zn1 N2 C37 C38 36.6(3) no . . . . C2 N2 C27 C28 160.5(3) no . . . . C27 N2 C2 C1 -147.0(3) no . . . . C27 N2 C2 C3 86.6(3) no . . . . C2 N2 C37 C38 -84.3(3) no . . . . C37 N2 C2 C1 87.5(3) no . . . . C37 N2 C2 C3 -38.9(4) no . . . . C27 N2 C37 C38 148.7(3) no . . . . C37 N2 C27 C28 -71.1(3) no . . . . Zn1 N3 C8 C7 3.4(4) no . . . . Zn1 N3 C8 C15 -177.21(19) no . . . . Zn1 N3 C9 C10 173.7(2) no . . . . C8 N3 C9 C10 -0.6(5) no . . . . C9 N3 C8 C7 178.4(3) no . . . . C9 N3 C8 C15 -2.2(5) no . . . . Zn1 N4 C18 C17 -5.2(4) no . . . . Zn1 N4 C18 C25 176.58(19) no . . . . Zn1 N4 C19 C20 -172.9(2) no . . . . C18 N4 C19 C20 -1.4(5) no . . . . C19 N4 C18 C17 -177.6(3) no . . . . C19 N4 C18 C25 4.2(5) no . . . . Zn1 N5 C28 C27 -11.8(4) no . . . . Zn1 N5 C28 C35 167.0(2) no . . . . Zn1 N5 C29 C30 -166.4(2) no . . . . C28 N5 C29 C30 0.4(5) no . . . . C29 N5 C28 C27 179.5(3) no . . . . C29 N5 C28 C35 -1.7(5) no . . . . Zn1 N6 C38 C37 12.9(4) no . . . . Zn1 N6 C38 C45 -169.1(2) no . . . . Zn1 N6 C39 C40 166.0(2) no . . . . C38 N6 C39 C40 -3.1(5) no . . . . C39 N6 C38 C37 -176.6(3) no . . . . C39 N6 C38 C45 1.3(5) no . . . . Zn2 N7 C47 C48 36.3(3) no . . . . Zn2 N7 C47 C52 163.82(17) no . . . . Zn2 N7 C53 C54 -45.7(3) no . . . . Zn2 N7 C63 C64 3.9(4) no . . . . C47 N7 C53 C54 -162.0(3) no . . . . C53 N7 C47 C48 150.1(3) no . . . . C53 N7 C47 C52 -82.4(3) no . . . . C47 N7 C63 C64 124.3(3) no . . . . C63 N7 C47 C48 -83.8(3) no . . . . C63 N7 C47 C52 43.7(4) no . . . . C53 N7 C63 C64 -109.5(3) no . . . . C63 N7 C53 C54 69.8(4) no . . . . Zn2 N8 C48 C47 49.8(3) no . . . . Zn2 N8 C48 C49 176.47(17) no . . . . Zn2 N8 C73 C74 -38.9(3) no . . . . Zn2 N8 C83 C84 9.4(3) no . . . . C48 N8 C73 C74 -153.5(3) no . . . . C73 N8 C48 C47 164.0(3) no . . . . C73 N8 C48 C49 -69.4(4) no . . . . C48 N8 C83 C84 127.8(3) no . . . . C83 N8 C48 C47 -70.5(3) no . . . . C83 N8 C48 C49 56.1(4) no . . . . C73 N8 C83 C84 -107.0(3) no . . . . C83 N8 C73 C74 79.9(4) no . . . . Zn2 N9 C54 C53 -0.1(4) no . . . . Zn2 N9 C54 C61 -177.7(2) no . . . . Zn2 N9 C55 C56 179.8(2) no . . . . C54 N9 C55 C56 -0.5(5) no . . . . C55 N9 C54 C53 -179.9(3) no . . . . C55 N9 C54 C61 2.6(5) no . . . . Zn2 N10 C64 C63 23.2(4) no . . . . Zn2 N10 C64 C71 -161.5(2) no . . . . Zn2 N10 C65 C66 160.8(3) no . . . . C64 N10 C65 C66 -1.1(6) no . . . . C65 N10 C64 C63 -173.3(3) no . . . . C65 N10 C64 C71 2.1(5) no . . . . Zn2 N11 C74 C73 -13.2(4) no . . . . Zn2 N11 C74 C81 168.2(2) no . . . . Zn2 N11 C75 C76 -167.7(3) no . . . . C74 N11 C75 C76 0.4(6) no . . . . C75 N11 C74 C73 177.4(3) no . . . . C75 N11 C74 C81 -1.2(5) no . . . . Zn2 N12 C84 C83 -1.8(4) no . . . . Zn2 N12 C84 C91 178.00(19) no . . . . Zn2 N12 C85 C86 179.4(2) no . . . . C84 N12 C85 C86 1.8(5) no . . . . C85 N12 C84 C83 176.1(3) no . . . . C85 N12 C84 C91 -4.1(5) no . . . . N1 C1 C2 N2 54.3(3) no . . . . N1 C1 C2 C3 -177.7(3) no . . . . N1 C1 C6 C5 175.9(3) no . . . . C2 C1 C6 C5 51.4(4) no . . . . C6 C1 C2 N2 -178.5(3) no . . . . C6 C1 C2 C3 -50.6(4) no . . . . N2 C2 C3 C4 -179.9(3) no . . . . C1 C2 C3 C4 54.6(4) no . . . . C2 C3 C4 C5 -59.5(4) no . . . . C3 C4 C5 C6 60.3(4) no . . . . C4 C5 C6 C1 -56.4(4) no . . . . N1 C7 C8 N3 -28.4(4) no . . . . N1 C7 C8 C15 152.2(3) no . . . . N3 C8 C15 C14 -175.4(3) no . . . . N3 C8 C15 C16 3.6(5) no . . . . C7 C8 C15 C14 4.0(5) no . . . . C7 C8 C15 C16 -177.1(3) no . . . . N3 C9 C10 C16 2.0(6) no . . . . C9 C10 C16 C11 -179.9(4) no . . . . C9 C10 C16 C15 -0.6(6) no . . . . C12 C11 C16 C10 -177.4(4) no . . . . C12 C11 C16 C15 3.2(6) no . . . . C16 C11 C12 C13 0.1(7) no . . . . C11 C12 C13 C14 -3.0(7) no . . . . C12 C13 C14 C15 2.4(6) no . . . . C13 C14 C15 C8 179.9(3) no . . . . C13 C14 C15 C16 1.0(5) no . . . . C8 C15 C16 C10 -2.1(5) no . . . . C8 C15 C16 C11 177.3(3) no . . . . C14 C15 C16 C10 176.9(3) no . . . . C14 C15 C16 C11 -3.8(5) no . . . . N1 C17 C18 N4 11.6(5) no . . . . N1 C17 C18 C25 -170.1(3) no . . . . N4 C18 C25 C24 176.8(3) no . . . . N4 C18 C25 C26 -3.1(5) no . . . . C17 C18 C25 C24 -1.4(5) no . . . . C17 C18 C25 C26 178.6(3) no . . . . N4 C19 C20 C26 -2.4(6) no . . . . C19 C20 C26 C21 -177.2(4) no . . . . C19 C20 C26 C25 3.3(6) no . . . . C22 C21 C26 C20 178.9(4) no . . . . C22 C21 C26 C25 -1.6(6) no . . . . C26 C21 C22 C23 1.9(7) no . . . . C21 C22 C23 C24 -0.5(7) no . . . . C22 C23 C24 C25 -1.3(6) no . . . . C23 C24 C25 C18 -178.4(3) no . . . . C23 C24 C25 C26 1.6(5) no . . . . C18 C25 C26 C20 -0.6(5) no . . . . C18 C25 C26 C21 179.8(3) no . . . . C24 C25 C26 C20 179.4(3) no . . . . C24 C25 C26 C21 -0.2(5) no . . . . N2 C27 C28 N5 -21.6(4) no . . . . N2 C27 C28 C35 159.5(3) no . . . . N5 C28 C35 C34 -177.4(3) no . . . . N5 C28 C35 C36 1.9(5) no . . . . C27 C28 C35 C34 1.4(5) no . . . . C27 C28 C35 C36 -179.4(3) no . . . . N5 C29 C30 C36 0.8(6) no . . . . C29 C30 C36 C31 178.8(3) no . . . . C29 C30 C36 C35 -0.6(6) no . . . . C32 C31 C36 C30 -177.9(4) no . . . . C32 C31 C36 C35 1.5(7) no . . . . C36 C31 C32 C33 -1.2(8) no . . . . C31 C32 C33 C34 0.1(9) no . . . . C32 C33 C34 C35 0.6(8) no . . . . C33 C34 C35 C28 179.0(4) no . . . . C33 C34 C35 C36 -0.2(7) no . . . . C28 C35 C36 C30 -0.7(5) no . . . . C28 C35 C36 C31 179.9(3) no . . . . C34 C35 C36 C30 178.6(4) no . . . . C34 C35 C36 C31 -0.8(6) no . . . . N2 C37 C38 N6 -34.7(4) no . . . . N2 C37 C38 C45 147.3(3) no . . . . N6 C38 C45 C44 -177.3(3) no . . . . N6 C38 C45 C46 2.4(5) no . . . . C37 C38 C45 C44 0.5(5) no . . . . C37 C38 C45 C46 -179.8(3) no . . . . N6 C39 C40 C46 1.0(6) no . . . . C39 C40 C46 C41 -177.7(4) no . . . . C39 C40 C46 C45 2.8(6) no . . . . C42 C41 C46 C40 -177.1(4) no . . . . C42 C41 C46 C45 2.4(6) no . . . . C46 C41 C42 C43 0.5(6) no . . . . C41 C42 C43 C44 -1.7(6) no . . . . C42 C43 C44 C45 -0.1(6) no . . . . C43 C44 C45 C38 -177.2(3) no . . . . C43 C44 C45 C46 3.1(5) no . . . . C38 C45 C46 C40 -4.4(5) no . . . . C38 C45 C46 C41 176.0(3) no . . . . C44 C45 C46 C40 175.4(3) no . . . . C44 C45 C46 C41 -4.2(5) no . . . . N7 C47 C48 N8 -58.7(3) no . . . . N7 C47 C48 C49 174.7(3) no . . . . N7 C47 C52 C51 -175.8(3) no . . . . C48 C47 C52 C51 -50.8(4) no . . . . C52 C47 C48 N8 173.3(3) no . . . . C52 C47 C48 C49 46.7(4) no . . . . N8 C48 C49 C50 -173.2(3) no . . . . C47 C48 C49 C50 -49.4(4) no . . . . C48 C49 C50 C51 56.9(4) no . . . . C49 C50 C51 C52 -61.8(4) no . . . . C50 C51 C52 C47 58.3(4) no . . . . N7 C53 C54 N9 32.5(4) no . . . . N7 C53 C54 C61 -149.9(3) no . . . . N9 C54 C61 C60 176.5(3) no . . . . N9 C54 C61 C62 -3.4(5) no . . . . C53 C54 C61 C60 -0.9(6) no . . . . C53 C54 C61 C62 179.2(3) no . . . . N9 C55 C56 C62 -0.7(6) no . . . . C55 C56 C62 C57 -179.4(4) no . . . . C55 C56 C62 C61 -0.2(6) no . . . . C58 C57 C62 C56 177.9(4) no . . . . C58 C57 C62 C61 -1.3(6) no . . . . C62 C57 C58 C59 -0.2(7) no . . . . C57 C58 C59 C60 1.5(7) no . . . . C58 C59 C60 C61 -1.4(7) no . . . . C59 C60 C61 C54 180.0(4) no . . . . C59 C60 C61 C62 -0.1(6) no . . . . C54 C61 C62 C56 2.2(5) no . . . . C54 C61 C62 C57 -178.7(3) no . . . . C60 C61 C62 C56 -177.8(4) no . . . . C60 C61 C62 C57 1.4(6) no . . . . N7 C63 C64 N10 -18.3(5) no . . . . N7 C63 C64 C71 166.3(3) no . . . . N10 C64 C71 C70 179.9(3) no . . . . N10 C64 C71 C72 -2.2(5) no . . . . C63 C64 C71 C70 -4.9(5) no . . . . C63 C64 C71 C72 173.0(3) no . . . . N10 C65 C66 C72 0.3(6) no . . . . C65 C66 C72 C67 179.2(4) no . . . . C65 C66 C72 C71 -0.5(6) no . . . . C68 C67 C72 C66 -177.5(4) no . . . . C68 C67 C72 C71 2.1(6) no . . . . C72 C67 C68 C69 -2.4(7) no . . . . C67 C68 C69 C70 0.9(7) no . . . . C68 C69 C70 C71 1.0(6) no . . . . C69 C70 C71 C64 176.7(4) no . . . . C69 C70 C71 C72 -1.2(6) no . . . . C64 C71 C72 C66 1.4(5) no . . . . C64 C71 C72 C67 -178.3(3) no . . . . C70 C71 C72 C66 179.4(3) no . . . . C70 C71 C72 C67 -0.3(5) no . . . . N8 C73 C74 N11 36.6(4) no . . . . N8 C73 C74 C81 -144.8(3) no . . . . N11 C74 C81 C80 -177.2(3) no . . . . N11 C74 C81 C82 1.1(5) no . . . . C73 C74 C81 C80 4.3(6) no . . . . C73 C74 C81 C82 -177.4(3) no . . . . N11 C75 C76 C82 0.4(6) no . . . . C75 C76 C82 C77 177.5(4) no . . . . C75 C76 C82 C81 -0.4(6) no . . . . C78 C77 C82 C76 -176.6(4) no . . . . C78 C77 C82 C81 1.4(6) no . . . . C82 C77 C78 C79 -1.5(7) no . . . . C77 C78 C79 C80 0.2(7) no . . . . C78 C79 C80 C81 1.2(7) no . . . . C79 C80 C81 C74 177.0(4) no . . . . C79 C80 C81 C82 -1.3(6) no . . . . C74 C81 C82 C76 -0.3(5) no . . . . C74 C81 C82 C77 -178.4(3) no . . . . C80 C81 C82 C76 178.1(3) no . . . . C80 C81 C82 C77 0.1(5) no . . . . N8 C83 C84 N12 -5.4(5) no . . . . N8 C83 C84 C91 174.8(3) no . . . . N12 C84 C91 C90 -177.2(3) no . . . . N12 C84 C91 C92 3.1(5) no . . . . C83 C84 C91 C90 2.5(5) no . . . . C83 C84 C91 C92 -177.1(3) no . . . . N12 C85 C86 C92 1.6(6) no . . . . C85 C86 C92 C87 177.1(3) no . . . . C85 C86 C92 C91 -2.5(5) no . . . . C88 C87 C92 C86 179.7(4) no . . . . C88 C87 C92 C91 -0.6(6) no . . . . C92 C87 C88 C89 0.4(6) no . . . . C87 C88 C89 C90 -0.6(7) no . . . . C88 C89 C90 C91 1.0(6) no . . . . C89 C90 C91 C84 179.2(4) no . . . . C89 C90 C91 C92 -1.2(6) no . . . . C84 C91 C92 C86 0.3(5) no . . . . C84 C91 C92 C87 -179.3(3) no . . . . C90 C91 C92 C86 -179.4(3) no . . . . C90 C91 C92 C87 1.0(5) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 N3 C16 2.787(5) no . . N3 C17 3.456(5) no . . N3 C18 3.393(5) no . . N3 C39 3.171(5) no . . N4 C8 3.539(5) no . . N4 C9 3.522(5) no . . N4 C26 2.798(5) no . . N4 C27 3.433(5) no . . N4 C28 3.400(5) no . . N5 C19 3.187(5) no . . N5 C36 2.794(5) no . . N5 C37 3.098(5) no . . N6 C1 3.315(5) no . . N6 C2 3.597(5) no . . N6 C7 3.411(5) no . . N6 C8 3.557(5) no . . N6 C46 2.797(5) no . . N9 C62 2.792(5) no . . N9 C63 3.212(5) no . . N9 C64 3.146(5) no . . N9 C85 3.156(5) no . . N10 C55 3.581(5) no . . N10 C72 2.800(5) no . . N11 C65 3.202(5) no . . N11 C82 2.786(5) no . . N11 C83 3.489(5) no . . N11 C84 3.478(5) no . . N12 C53 3.499(5) no . . N12 C54 3.536(5) no . . N12 C74 3.493(5) no . . N12 C75 3.564(5) no . . N12 C92 2.796(5) no . . C1 C4 2.946(6) no . . C1 C37 3.273(5) no . . C1 C38 3.350(5) no . . C2 C5 2.947(5) no . . C2 C17 3.077(5) no . . C2 C38 3.277(5) no . . C3 C6 2.944(6) no . . C3 C27 3.287(5) no . . C3 C37 2.900(6) no . . C6 C7 3.121(5) no . . C6 C17 2.980(5) no . . C7 C14 2.982(5) no . . C7 C18 3.432(5) no . . C7 C39 3.593(5) no . . C8 C10 2.753(6) no . . C8 C17 3.179(5) no . . C8 C18 3.566(5) no . . C8 C39 3.479(5) no . . C9 C15 2.758(6) no . . C11 C14 2.799(7) no . . C12 C15 2.798(6) no . . C13 C16 2.798(7) no . . C17 C24 2.949(5) no . . C18 C20 2.752(6) no . . C19 C25 2.750(5) no . . C19 C28 3.597(5) no . . C19 C29 3.546(5) no . . C21 C24 2.802(7) no . . C22 C25 2.799(6) no . . C23 C26 2.782(6) no . . C27 C34 2.966(6) no . . C28 C30 2.748(5) no . . C28 C37 2.987(5) no . . C29 C35 2.755(6) no . . C31 C34 2.790(7) no . . C32 C35 2.786(7) no . . C33 C36 2.801(7) no . . C37 C44 3.007(5) no . . C38 C40 2.755(5) no . . C39 C45 2.747(5) no . . C41 C44 2.792(6) no . . C42 C45 2.801(6) no . . C43 C46 2.790(5) no . . C47 C50 2.936(5) no . . C47 C83 3.036(5) no . . C48 C51 2.936(5) no . . C48 C63 3.207(5) no . . C49 C52 2.958(5) no . . C49 C73 3.069(6) no . . C49 C83 2.990(6) no . . C52 C53 3.226(5) no . . C52 C63 2.933(5) no . . C53 C60 2.987(6) no . . C53 C64 3.477(5) no . . C54 C56 2.748(6) no . . C54 C63 2.994(6) no . . C54 C64 3.456(5) no . . C55 C61 2.756(6) no . . C55 C85 3.558(6) no . . C57 C60 2.794(6) no . . C58 C61 2.786(6) no . . C59 C62 2.786(6) no . . C63 C70 2.957(5) no . . C64 C66 2.747(5) no . . C65 C71 2.761(6) no . . C65 C75 3.595(6) no . . C67 C70 2.785(6) no . . C68 C71 2.790(6) no . . C69 C72 2.782(6) no . . C73 C80 3.006(6) no . . C73 C84 3.467(6) no . . C74 C76 2.760(6) no . . C74 C83 3.144(5) no . . C74 C84 3.569(5) no . . C75 C81 2.765(6) no . . C77 C80 2.798(7) no . . C78 C81 2.787(6) no . . C79 C82 2.797(7) no . . C83 C90 2.925(6) no . . C84 C86 2.749(6) no . . C85 C91 2.748(5) no . . C87 C90 2.799(7) no . . C88 C91 2.792(6) no . . C89 C92 2.771(6) no . . Cl2 O19 3.447(6) no . . O1 O17 2.864(5) no . . O1 C7 3.447(5) no . . O1 C14 3.589(5) no . . O1 C52 3.539(5) no . 2_645 O1 C93 3.566(6) no . . O2 C1 3.310(5) no . . O2 C6 3.416(5) no . . O2 C7 3.484(5) no . . O2 C30 3.390(5) no . 1_455 O2 C40 3.513(6) no . . O2 C46 3.465(6) no . . O3 C40 3.550(8) no . . O3 C41 3.407(7) no . . O3 C46 3.564(8) no . . O3 C60 3.306(8) no . 2_645 O4 O17 3.503(8) no . . O4 C9 3.216(7) no . 1_455 O4 C19 3.573(9) no . 1_455 O4 C93 3.528(8) no . . O5 O19 2.822(7) no . . O5 C73 3.392(6) no . 1_655 O5 C80 3.536(6) no . 1_655 O5 C95 3.565(9) no . . O6 O20 3.443(8) no . . O6 O22 3.153(12) no . . O6 C27 3.523(6) no . . O6 C75 3.430(7) no . . O6 C76 3.418(7) no . . O7 C68 3.535(8) no . 4_554 O7 C75 3.332(7) no . . O7 C85 3.481(7) no . . O8 O18 3.476(7) no . . O8 O19 3.060(8) no . . O8 O20 2.886(8) no . . O8 C55 3.320(7) no . . O8 C95 3.436(10) no . . O8 C96 3.325(9) no . . O9 C37 3.308(5) no . . O9 C44 3.249(6) no . . O9 C58 3.250(6) no . 4_454 O10 C69 3.270(8) no . 4_554 O10 C70 3.254(8) no . 4_554 O10 C76 3.338(8) no . . O10 C77 3.167(8) no . . O11 C27 3.286(7) no . . O11 C34 3.346(7) no . . O11 C37 3.334(7) no . . O11 C41 3.520(8) no . 3_755 O12 C40 3.496(7) no . 3_755 O12 C52 3.484(6) no . 4_554 O12 C57 3.408(6) no . 4_454 O12 C58 3.493(7) no . 4_454 O12 C63 3.344(6) no . 4_554 O12 C70 3.511(7) no . 4_554 O13 C6 3.213(7) no . . O13 C67 3.398(8) no . . O14 C24 3.530(8) no . . O14 C67 3.591(8) no . . O14 C80 3.487(7) no . 4_555 O14 C83 3.494(9) no . 4_555 O15 C12 3.496(6) no . 3_756 O15 C14 3.399(5) no . . O15 C90 3.376(6) no . 4_555 O16 C12 3.408(9) no . 3_756 O16 C86 3.337(9) no . 4_455 O16 C87 3.499(9) no . 4_455 O17 O1 2.864(5) no . . O17 O4 3.503(8) no . . O17 C47 3.573(5) no . 2_645 O17 C53 3.539(5) no . 2_645 O17 C84 3.381(5) no . 2_645 O17 C91 3.428(5) no . 2_645 O18 O8 3.476(7) no . . O18 O19 2.825(7) no . . O18 N10 3.470(5) no . 1_655 O18 C56 3.454(6) no . . O18 C63 3.389(6) no . 1_655 O18 C64 3.170(5) no . 1_655 O18 C71 3.460(5) no . 1_655 O18 C95 3.583(9) no . . O19 Cl2 3.447(6) no . . O19 O5 2.822(7) no . . O19 O8 3.060(8) no . . O19 O18 2.825(7) no . . O19 N10 3.489(6) no . 1_655 O19 C65 3.115(7) no . 1_655 O19 C66 3.537(7) no . 1_655 O19 C94 3.451(9) no . . O20 O6 3.443(8) no . . O20 O8 2.886(8) no . . O20 C2 3.397(6) no . . O20 C17 3.473(6) no . . O21 C57 3.131(11) no . 4_454 O21 C58 3.532(11) no . 4_454 O21 C63 3.582(11) no . 4_554 O21 C70 3.112(11) no . 4_554 O21 C94 3.516(12) no . 4_454 O22 O6 3.153(12) no . . O22 C27 3.544(11) no . . O22 C69 3.299(13) no . 4_554 O22 C70 3.443(12) no . 4_554 O23 C40 3.58(3) no . 3_755 O23 C41 2.98(3) no . 3_755 O24 C17 3.361(17) no . . O24 C24 3.240(15) no . . O24 C67 3.314(14) no . . O25 C12 3.564(19) no . 3_756 O25 C49 3.370(13) no . 4_555 O25 C83 3.529(18) no . 4_555 O26 C21 3.235(13) no . 1_455 O26 C67 3.600(16) no . . N10 O18 3.470(5) no . 1_455 N10 O19 3.489(6) no . 1_455 C1 O2 3.310(5) no . . C2 O20 3.397(6) no . . C6 O2 3.416(5) no . . C6 O13 3.213(7) no . . C7 O1 3.447(5) no . . C7 O2 3.484(5) no . . C9 O4 3.216(7) no . 1_655 C11 C50 3.594(6) no . 2_645 C12 O15 3.496(6) no . 3_756 C12 O16 3.408(9) no . 3_756 C12 O25 3.564(19) no . 3_756 C13 C13 3.487(6) no . 3_756 C14 O1 3.589(5) no . . C14 O15 3.399(5) no . . C15 C51 3.534(5) no . 2_645 C15 C89 3.539(6) no . 4_555 C16 C51 3.405(6) no . 2_645 C16 C89 3.589(6) no . 4_555 C17 O20 3.473(6) no . . C17 O24 3.361(17) no . . C19 O4 3.573(9) no . 1_655 C20 C95 3.565(9) no . . C21 O26 3.235(13) no . 1_655 C21 C87 3.521(6) no . 4_555 C22 C92 3.526(6) no . 4_555 C23 C91 3.539(6) no . 4_555 C24 O14 3.530(8) no . . C24 O24 3.240(15) no . . C24 C90 3.527(6) no . 4_555 C24 C96 3.435(8) no . . C25 C89 3.556(6) no . 4_555 C26 C88 3.539(6) no . 4_555 C27 O6 3.523(6) no . . C27 O11 3.286(7) no . . C27 O22 3.544(11) no . . C30 O2 3.390(5) no . 1_655 C34 O11 3.346(7) no . . C37 O9 3.308(5) no . . C37 O11 3.334(7) no . . C37 C42 3.589(6) no . 3_755 C38 C43 3.498(6) no . 3_755 C40 O2 3.513(6) no . . C40 O3 3.550(8) no . . C40 O12 3.496(7) no . 3_755 C40 O23 3.58(3) no . 3_755 C41 O3 3.407(7) no . . C41 O11 3.520(8) no . 3_755 C41 O23 2.98(3) no . 3_755 C42 C37 3.589(6) no . 3_755 C43 C38 3.498(6) no . 3_755 C44 O9 3.249(6) no . . C44 C45 3.438(5) no . 3_755 C44 C46 3.589(6) no . 3_755 C45 C44 3.438(5) no . 3_755 C46 O2 3.465(6) no . . C46 O3 3.564(8) no . . C46 C44 3.589(6) no . 3_755 C47 O17 3.573(5) no . 2_655 C49 O25 3.370(13) no . 4_454 C50 C11 3.594(6) no . 2_655 C51 C15 3.534(5) no . 2_655 C51 C16 3.405(6) no . 2_655 C52 O1 3.539(5) no . 2_655 C52 O12 3.484(6) no . 4_455 C53 O17 3.539(5) no . 2_655 C55 O8 3.320(7) no . . C56 O18 3.454(6) no . . C57 O12 3.408(6) no . 4_555 C57 O21 3.131(11) no . 4_555 C58 O9 3.250(6) no . 4_555 C58 O12 3.493(7) no . 4_555 C58 O21 3.532(11) no . 4_555 C60 O3 3.306(8) no . 2_655 C63 O12 3.344(6) no . 4_455 C63 O18 3.389(6) no . 1_455 C63 O21 3.582(11) no . 4_455 C64 O18 3.170(5) no . 1_455 C65 O19 3.115(7) no . 1_455 C66 O19 3.537(7) no . 1_455 C66 C96 3.467(8) no . . C67 O13 3.398(8) no . . C67 O14 3.591(8) no . . C67 O24 3.314(14) no . . C67 O26 3.600(16) no . . C68 O7 3.535(8) no . 4_455 C68 C79 3.517(7) no . 4_555 C68 C80 3.536(6) no . 4_555 C69 O10 3.270(8) no . 4_455 C69 O22 3.299(13) no . 4_455 C70 O10 3.254(8) no . 4_455 C70 O12 3.511(7) no . 4_455 C70 O21 3.112(11) no . 4_455 C70 O22 3.443(12) no . 4_455 C71 O18 3.460(5) no . 1_455 C71 C94 3.387(7) no . 1_455 C73 O5 3.392(6) no . 1_455 C75 O6 3.430(7) no . . C75 O7 3.332(7) no . . C76 O6 3.418(7) no . . C76 O10 3.338(8) no . . C77 O10 3.167(8) no . . C79 C68 3.517(7) no . 4_454 C80 O5 3.536(6) no . 1_455 C80 O14 3.487(7) no . 4_454 C80 C68 3.536(6) no . 4_454 C83 O14 3.494(9) no . 4_454 C83 O25 3.529(18) no . 4_454 C84 O17 3.381(5) no . 2_655 C85 O7 3.481(7) no . . C86 O16 3.337(9) no . 4_554 C87 O16 3.499(9) no . 4_554 C87 C21 3.521(6) no . 4_454 C88 C26 3.539(6) no . 4_454 C89 C15 3.539(6) no . 4_454 C89 C16 3.589(6) no . 4_454 C89 C25 3.556(6) no . 4_454 C90 O15 3.376(6) no . 4_454 C90 C24 3.527(6) no . 4_454 C91 O17 3.428(5) no . 2_655 C91 C23 3.539(6) no . 4_454 C92 C22 3.526(6) no . 4_454 C93 O1 3.566(6) no . . C93 O4 3.528(8) no . . C94 O19 3.451(9) no . . C94 O21 3.516(12) no . 4_555 C94 C71 3.387(7) no . 1_655 C95 O5 3.565(9) no . . C95 O8 3.436(10) no . . C95 O18 3.583(9) no . . C95 C20 3.565(9) no . . C96 O8 3.325(9) no . . C96 C24 3.435(8) no . . C96 C66 3.467(8) no . . Zn1 H1 3.0763 no . . Zn1 H2 3.3217 no . . Zn1 H7A 3.2500 no . . Zn1 H9 3.1902 no . . Zn1 H17B 3.5890 no . . Zn1 H19 3.2211 no . . Zn1 H27A 3.1716 no . . Zn1 H29 3.2671 no . . Zn1 H37A 3.2663 no . . Zn1 H39 3.2457 no . . Zn2 H47 3.2676 no . . Zn2 H48 3.0620 no . . Zn2 H53B 3.1553 no . . Zn2 H55 3.2489 no . . Zn2 H65 3.1789 no . . Zn2 H73B 3.2267 no . . Zn2 H75 3.2103 no . . Zn2 H83A 3.5968 no . . Zn2 H85 3.1960 no . . N1 H2 2.6369 no . . N1 H6A 2.7711 no . . N1 H6B 2.7136 no . . N2 H1 2.6563 no . . N2 H3A 2.7527 no . . N2 H3B 2.7543 no . . N2 H17B 3.5935 no . . N3 H7A 2.8793 no . . N3 H7B 3.1762 no . . N3 H10 3.2391 no . . N3 H39 2.6405 no . . N4 H2 3.5519 no . . N4 H9 3.5767 no . . N4 H17A 3.1233 no . . N4 H17B 3.0015 no . . N4 H20 3.2411 no . . N4 H27A 3.0608 no . . N5 H19 2.7100 no . . N5 H27A 2.9372 no . . N5 H27B 3.1669 no . . N5 H30 3.2468 no . . N5 H37A 2.7310 no . . N6 H1 2.7373 no . . N6 H7A 3.0579 no . . N6 H37A 2.8144 no . . N6 H37B 3.1784 no . . N6 H40 3.2494 no . . N7 H48 2.5952 no . . N7 H52A 2.7274 no . . N7 H52B 2.7862 no . . N8 H47 2.5762 no . . N8 H49A 2.6782 no . . N8 H49B 2.7746 no . . N9 H53A 3.1879 no . . N9 H53B 2.8479 no . . N9 H56 3.2367 no . . N9 H63B 3.3254 no . . N9 H85 2.7147 no . . N10 H48 3.1450 no . . N10 H55 3.5498 no . . N10 H63A 2.9422 no . . N10 H63B 3.1339 no . . N10 H66 3.2409 no . . N10 H73B 3.4559 no . . N11 H65 2.6444 no . . N11 H73A 3.1904 no . . N11 H73B 2.8113 no . . N11 H76 3.2448 no . . N12 H47 3.4760 no . . N12 H53B 3.0880 no . . N12 H83A 3.0336 no . . N12 H83B 3.0907 no . . N12 H86 3.2473 no . . C1 H3A 3.3824 no . . C1 H3B 2.7786 no . . C1 H4A 3.2454 no . . C1 H5A 2.7577 no . . C1 H5B 3.3773 no . . C1 H7A 2.4603 no . . C1 H7B 2.8798 no . . C1 H17A 3.0508 no . . C1 H17B 2.4350 no . . C1 H37B 3.4633 no . . C2 H4A 2.7257 no . . C2 H4B 3.3748 no . . C2 H5A 3.2658 no . . C2 H6A 3.3880 no . . C2 H6B 2.8167 no . . C2 H17B 2.7442 no . . C2 H27A 2.5339 no . . C2 H27B 2.8119 no . . C2 H37A 3.3089 no . . C2 H37B 2.5726 no . . C3 H1 2.7542 no . . C3 H5A 2.6816 no . . C3 H5B 3.3461 no . . C3 H6B 3.3267 no . . C3 H27A 3.4677 no . . C3 H27B 3.1558 no . . C3 H37B 2.3916 no . . C4 H1 3.3078 no . . C4 H2 2.6962 no . . C4 H6A 3.3516 no . . C4 H6B 2.7296 no . . C5 H1 2.7409 no . . C5 H2 3.2757 no . . C5 H3A 3.3435 no . . C5 H3B 2.6903 no . . C6 H2 2.7590 no . . C6 H3B 3.2807 no . . C6 H4A 2.7004 no . . C6 H4B 3.3572 no . . C6 H7A 3.1018 no . . C6 H7B 3.0545 no . . C6 H17A 3.1885 no . . C6 H17B 2.6271 no . . C7 H1 2.5330 no . . C7 H6A 2.8445 no . . C7 H6B 3.4404 no . . C7 H14 2.6592 no . . C7 H17A 2.3941 no . . C7 H17B 3.1651 no . . C7 H39 3.4627 no . . C8 H9 3.1817 no . . C8 H14 2.6976 no . . C8 H17A 3.0979 no . . C8 H39 2.9738 no . . C9 H29 3.5715 no . . C9 H39 3.1373 no . . C10 H11 2.6829 no . . C11 H10 2.6830 no . . C11 H13 3.2420 no . . C12 H14 3.2729 no . . C13 H11 3.2488 no . . C14 H7A 3.2400 no . . C14 H7B 2.6470 no . . C14 H12 3.2662 no . . C15 H7A 2.9761 no . . C15 H7B 2.6534 no . . C15 H10 3.2869 no . . C15 H11 3.2999 no . . C15 H13 3.2779 no . . C16 H9 3.2478 no . . C16 H12 3.2754 no . . C16 H14 3.3144 no . . C17 H1 3.3186 no . . C17 H2 2.7216 no . . C17 H6A 3.2958 no . . C17 H6B 2.6181 no . . C17 H7A 3.2581 no . . C17 H7B 2.4951 no . . C17 H24 2.6189 no . . C18 H2 3.3490 no . . C18 H19 3.1699 no . . C18 H24 2.6996 no . . C18 H27A 3.5036 no . . C20 H21 2.6691 no . . C21 H20 2.6707 no . . C21 H23 3.2512 no . . C22 H24 3.2696 no . . C23 H21 3.2592 no . . C24 H17A 2.7511 no . . C24 H17B 2.9753 no . . C24 H22 3.2637 no . . C25 H17A 2.6942 no . . C25 H17B 2.8182 no . . C25 H20 3.2878 no . . C25 H21 3.3069 no . . C25 H23 3.2745 no . . C26 H19 3.2510 no . . C26 H22 3.2634 no . . C26 H24 3.2985 no . . C27 H2 2.4593 no . . C27 H3A 3.0494 no . . C27 H34 2.6325 no . . C27 H37A 2.3977 no . . C27 H37B 2.8388 no . . C28 H19 3.2522 no . . C28 H29 3.1795 no . . C28 H34 2.6862 no . . C28 H37A 2.5382 no . . C29 H9 3.4799 no . . C29 H19 2.7646 no . . C30 H19 3.3632 no . . C30 H31 2.6811 no . . C31 H30 2.6786 no . . C31 H33 3.2489 no . . C32 H34 3.2601 no . . C33 H31 3.2551 no . . C34 H27A 3.1559 no . . C34 H27B 2.6937 no . . C34 H32 3.2520 no . . C35 H27A 2.9296 no . . C35 H27B 2.6856 no . . C35 H30 3.2849 no . . C35 H31 3.2976 no . . C35 H33 3.2687 no . . C35 H37A 3.4654 no . . C36 H29 3.2380 no . . C36 H32 3.2719 no . . C36 H34 3.3063 no . . C37 H1 2.9811 no . . C37 H2 3.3046 no . . C37 H3A 3.0708 no . . C37 H3B 2.5943 no . . C37 H27A 3.2649 no . . C37 H27B 2.5302 no . . C37 H44 2.6855 no . . C38 H1 2.6827 no . . C38 H3B 3.2275 no . . C38 H39 3.1670 no . . C38 H44 2.6892 no . . C39 H1 3.4485 no . . C39 H7A 3.0491 no . . C40 H41 2.6718 no . . C41 H40 2.6778 no . . C41 H43 3.2495 no . . C42 H44 3.2671 no . . C43 H41 3.2560 no . . C44 H3B 3.4398 no . . C44 H37A 3.3458 no . . C44 H37B 2.6324 no . . C44 H42 3.2633 no . . C45 H1 3.3799 no . . C45 H3B 3.5695 no . . C45 H37A 3.0112 no . . C45 H37B 2.6442 no . . C45 H40 3.2977 no . . C45 H41 3.3098 no . . C45 H43 3.2749 no . . C46 H39 3.2383 no . . C46 H42 3.2682 no . . C46 H44 3.2930 no . . C47 H49A 2.8368 no . . C47 H49B 3.3852 no . . C47 H50A 3.2331 no . . C47 H51A 2.7228 no . . C47 H51B 3.3665 no . . C47 H53A 2.7834 no . . C47 H53B 2.5215 no . . C47 H63A 2.4579 no . . C47 H63B 3.1051 no . . C47 H83A 2.7058 no . . C48 H50A 2.7450 no . . C48 H50B 3.3662 no . . C48 H51A 3.2187 no . . C48 H52A 2.8379 no . . C48 H52B 3.3972 no . . C48 H63A 2.9973 no . . C48 H73A 2.8457 no . . C48 H73B 2.4685 no . . C48 H83A 2.4374 no . . C48 H83B 3.0698 no . . C49 H47 2.8009 no . . C49 H51A 2.6795 no . . C49 H51B 3.3484 no . . C49 H52A 3.3182 no . . C49 H73A 2.9657 no . . C49 H73B 3.0790 no . . C49 H83A 2.6387 no . . C49 H83B 3.2174 no . . C50 H47 3.3144 no . . C50 H48 2.7540 no . . C50 H52A 2.7052 no . . C50 H52B 3.3483 no . . C51 H47 2.7222 no . . C51 H48 3.3390 no . . C51 H49A 2.7148 no . . C51 H49B 3.3460 no . . C52 H48 2.8213 no . . C52 H49A 3.3368 no . . C52 H50A 2.6796 no . . C52 H50B 3.3485 no . . C52 H53A 3.0639 no . . C52 H53B 3.4032 no . . C52 H63A 2.4758 no . . C52 H63B 3.2571 no . . C53 H47 2.4536 no . . C53 H52A 3.5881 no . . C53 H52B 2.9928 no . . C53 H60 2.6604 no . . C53 H63A 3.1284 no . . C53 H63B 2.3733 no . . C54 H55 3.1736 no . . C54 H60 2.6854 no . . C54 H63B 2.7939 no . . C54 H85 3.4564 no . . C55 H85 2.7977 no . . C56 H57 2.6761 no . . C56 H85 3.5964 no . . C57 H56 2.6838 no . . C57 H59 3.2483 no . . C58 H60 3.2699 no . . C59 H57 3.2575 no . . C60 H53A 2.6422 no . . C60 H53B 3.3053 no . . C60 H58 3.2614 no . . C61 H53A 2.6611 no . . C61 H53B 3.0048 no . . C61 H56 3.3004 no . . C61 H57 3.3005 no . . C61 H59 3.2595 no . . C61 H63B 3.5322 no . . C62 H55 3.2423 no . . C62 H58 3.2557 no . . C62 H60 3.3015 no . . C63 H47 3.3151 no . . C63 H48 2.8634 no . . C63 H52A 2.5803 no . . C63 H52B 3.1930 no . . C63 H53A 2.5721 no . . C63 H53B 3.2861 no . . C63 H70 2.6272 no . . C64 H48 3.2998 no . . C64 H65 3.1720 no . . C64 H70 2.6847 no . . C65 H75 3.4924 no . . C66 H67 2.6672 no . . C67 H66 2.6723 no . . C67 H69 3.2491 no . . C68 H70 3.2699 no . . C69 H67 3.2561 no . . C70 H63A 3.0712 no . . C70 H63B 2.6911 no . . C70 H68 3.2649 no . . C71 H63A 2.8464 no . . C71 H63B 2.6758 no . . C71 H66 3.2915 no . . C71 H67 3.2977 no . . C71 H69 3.2655 no . . C72 H65 3.2547 no . . C72 H68 3.2522 no . . C72 H70 3.2828 no . . C73 H48 2.5427 no . . C73 H49A 3.3449 no . . C73 H49B 2.8009 no . . C73 H80 2.6891 no . . C73 H83A 3.1592 no . . C73 H83B 2.4006 no . . C74 H65 3.4291 no . . C74 H75 3.1732 no . . C74 H80 2.7028 no . . C74 H83B 3.0265 no . . C75 H65 2.8420 no . . C76 H77 2.6742 no . . C77 H76 2.6811 no . . C77 H79 3.2363 no . . C78 H80 3.2722 no . . C79 H77 3.2434 no . . C80 H73A 2.6023 no . . C80 H73B 3.4066 no . . C80 H78 3.2651 no . . C81 H73A 2.6438 no . . C81 H73B 3.0385 no . . C81 H76 3.3050 no . . C81 H77 3.3026 no . . C81 H79 3.2680 no . . C82 H75 3.2413 no . . C82 H78 3.2673 no . . C82 H80 3.3156 no . . C83 H47 2.6259 no . . C83 H48 3.3289 no . . C83 H49A 2.6022 no . . C83 H49B 3.3530 no . . C83 H73A 2.5222 no . . C83 H73B 3.2788 no . . C83 H90 2.5888 no . . C84 H47 3.2051 no . . C84 H53B 3.4642 no . . C84 H85 3.1691 no . . C84 H90 2.6788 no . . C86 H87 2.6754 no . . C87 H86 2.6801 no . . C87 H89 3.2460 no . . C88 H90 3.2731 no . . C89 H87 3.2587 no . . C90 H83A 2.8863 no . . C90 H83B 2.7894 no . . C90 H88 3.2641 no . . C91 H83A 2.7807 no . . C91 H83B 2.7157 no . . C91 H86 3.2874 no . . C91 H87 3.3012 no . . C91 H89 3.2522 no . . C92 H85 3.2528 no . . C92 H88 3.2623 no . . C92 H90 3.2927 no . . H1 H2 2.8517 no . . H1 H3B 2.6287 no . . H1 H5A 2.5991 no . . H1 H6A 2.3231 no . . H1 H6B 2.8623 no . . H1 H7A 2.1480 no . . H1 H7B 3.0948 no . . H1 H17B 3.4027 no . . H1 H37B 3.1546 no . . H2 H3A 2.3459 no . . H2 H3B 2.8649 no . . H2 H4A 2.5235 no . . H2 H4B 3.5910 no . . H2 H6B 2.6627 no . . H2 H17A 3.5928 no . . H2 H17B 2.1707 no . . H2 H27A 2.1295 no . . H2 H27B 2.8543 no . . H2 H37B 3.3978 no . . H3A H4A 2.3808 no . . H3A H4B 2.3770 no . . H3A H5A 3.5818 no . . H3A H27A 3.2283 no . . H3A H27B 2.6520 no . . H3A H37B 2.4798 no . . H3B H4A 2.8780 no . . H3B H4B 2.3779 no . . H3B H5A 2.5059 no . . H3B H5B 3.5875 no . . H3B H27B 3.5261 no . . H3B H37A 3.4280 no . . H3B H37B 1.9089 no . . H3B H44 3.0205 no . . H4A H5A 2.8695 no . . H4A H5B 2.3748 no . . H4A H6B 2.5559 no . . H4A H17B 3.5996 no . . H4B H5A 2.3723 no . . H4B H5B 2.3621 no . . H5A H6A 2.3566 no . . H5A H6B 2.8723 no . . H5B H6A 2.3853 no . . H5B H6B 2.3546 no . . H6A H7A 2.7130 no . . H6A H7B 2.5867 no . . H6A H17A 3.2442 no . . H6A H17B 3.1624 no . . H6B H7B 3.2178 no . . H6B H17A 2.7587 no . . H6B H17B 2.0448 no . . H7A H14 2.8193 no . . H7A H17A 3.2772 no . . H7A H39 3.0620 no . . H7B H14 2.1249 no . . H7B H17A 2.0712 no . . H7B H17B 3.1414 no . . H9 H10 2.2955 no . . H9 H19 3.3037 no . . H9 H29 2.7739 no . . H9 H39 3.4440 no . . H10 H11 2.5325 no . . H11 H12 2.2959 no . . H12 H13 2.3371 no . . H13 H14 2.3246 no . . H17A H24 2.2531 no . . H17B H24 2.5288 no . . H17B H27A 3.5278 no . . H19 H20 2.2909 no . . H19 H29 2.9643 no . . H20 H21 2.5157 no . . H21 H22 2.3122 no . . H22 H23 2.3351 no . . H23 H24 2.3207 no . . H27A H34 2.7260 no . . H27A H37A 3.3704 no . . H27B H34 2.1639 no . . H27B H37A 2.4080 no . . H27B H37B 2.6482 no . . H29 H30 2.2886 no . . H30 H31 2.5297 no . . H31 H32 2.2927 no . . H32 H33 2.3443 no . . H33 H34 2.3085 no . . H37A H44 2.9450 no . . H37B H44 2.0916 no . . H39 H40 2.2867 no . . H40 H41 2.5239 no . . H41 H42 2.3024 no . . H42 H43 2.3426 no . . H43 H44 2.3219 no . . H47 H48 2.8467 no . . H47 H49A 2.7281 no . . H47 H51A 2.5589 no . . H47 H52A 2.8635 no . . H47 H52B 2.3206 no . . H47 H53A 2.8504 no . . H47 H53B 2.1225 no . . H47 H63A 3.3977 no . . H47 H83A 2.1006 no . . H47 H83B 3.5164 no . . H48 H49A 2.8536 no . . H48 H49B 2.3005 no . . H48 H50A 2.6122 no . . H48 H52A 2.7416 no . . H48 H63A 2.5152 no . . H48 H73A 3.0814 no . . H48 H73B 2.1723 no . . H48 H83A 3.4076 no . . H49A H50A 2.8683 no . . H49A H50B 2.3516 no . . H49A H51A 2.5262 no . . H49A H51B 3.5988 no . . H49A H73A 3.0755 no . . H49A H83A 2.0486 no . . H49A H83B 2.7404 no . . H49B H50A 2.3549 no . . H49B H50B 2.3780 no . . H49B H51A 3.5902 no . . H49B H73A 2.5172 no . . H49B H73B 2.6812 no . . H49B H83A 3.2178 no . . H49B H83B 3.3337 no . . H50A H51A 2.8732 no . . H50A H51B 2.3863 no . . H50A H52A 2.5152 no . . H50A H52B 3.5873 no . . H50B H51A 2.3863 no . . H50B H51B 2.3580 no . . H50B H52A 3.5929 no . . H51A H52A 2.8713 no . . H51A H52B 2.3653 no . . H51A H83A 3.4503 no . . H51B H52A 2.3642 no . . H51B H52B 2.3748 no . . H52A H53A 3.3633 no . . H52A H63A 1.8613 no . . H52A H63B 2.9042 no . . H52B H53A 2.5764 no . . H52B H53B 3.1369 no . . H52B H63A 2.9098 no . . H52B H63B 3.2294 no . . H53A H60 2.0948 no . . H53A H63A 3.1206 no . . H53A H63B 2.1900 no . . H53B H60 2.9022 no . . H53B H63B 3.3248 no . . H53B H83A 3.5714 no . . H55 H56 2.2747 no . . H55 H75 2.8565 no . . H55 H85 2.8254 no . . H56 H57 2.5288 no . . H57 H58 2.2916 no . . H58 H59 2.3519 no . . H59 H60 2.3120 no . . H63A H70 2.6817 no . . H63B H70 2.1434 no . . H65 H66 2.2858 no . . H65 H75 2.8323 no . . H66 H67 2.5142 no . . H67 H68 2.2937 no . . H68 H69 2.3538 no . . H69 H70 2.3237 no . . H73A H80 2.0447 no . . H73A H83A 3.1317 no . . H73A H83B 2.1109 no . . H73B H80 3.0390 no . . H73B H83B 3.3067 no . . H75 H76 2.2989 no . . H75 H85 3.3865 no . . H76 H77 2.5264 no . . H77 H78 2.2848 no . . H78 H79 2.3321 no . . H79 H80 2.3292 no . . H80 H83B 3.4972 no . . H83A H90 2.4102 no . . H83B H90 2.3088 no . . H85 H86 2.2953 no . . H86 H87 2.5258 no . . H87 H88 2.3049 no . . H88 H89 2.3501 no . . H89 H90 2.3008 no . . Cl1 H7A 3.1081 no . . Cl1 H9 3.5461 no . 1_455 Cl1 H29 3.3608 no . 1_455 Cl1 H60 3.4897 no . 2_645 Cl2 H34 3.5795 no . . Cl2 H55 3.3866 no . . Cl2 H68 3.4877 no . 4_554 Cl2 H69 3.2387 no . 4_554 Cl2 H75 3.0525 no . . Cl3 H3A 3.5816 no . . Cl3 H27B 3.4495 no . . Cl3 H37B 3.2427 no . . Cl3 H40 3.5935 no . 3_755 Cl3 H41 3.4787 no . 3_755 Cl3 H44 3.5821 no . . Cl3 H57 3.3588 no . 4_454 Cl3 H58 3.2076 no . 4_454 Cl3 H70 2.9660 no . 4_554 Cl3 H77 3.3696 no . . Cl4 H12 3.1274 no . 3_756 Cl4 H17A 3.2663 no . . Cl4 H24 3.4594 no . . Cl4 H67 3.0885 no . . Cl4 H83B 3.4742 no . 4_555 Cl4 H90 3.4204 no . 4_555 O1 H7A 2.6271 no . . O1 H7B 3.5630 no . . O1 H14 3.1256 no . . O1 H40 3.5206 no . . O1 H47 3.4874 no . 2_645 O1 H51A 3.3683 no . 2_645 O1 H52B 2.7335 no . 2_645 O1 H53A 3.4709 no . 2_645 O1 H53B 3.5059 no . 2_645 O1 H93C 3.4352 no . . O2 H1 2.4971 no . . O2 H5A 3.0379 no . . O2 H6A 2.9390 no . . O2 H7A 2.5622 no . . O2 H29 3.4626 no . 1_455 O2 H30 2.9011 no . 1_455 O3 H9 3.5624 no . 1_455 O3 H29 2.9758 no . 1_455 O3 H30 3.3064 no . 1_455 O3 H40 3.3853 no . . O3 H41 3.1593 no . . O3 H52B 3.4700 no . 2_645 O3 H53A 2.8842 no . 2_645 O3 H60 2.3805 no . 2_645 O4 H9 2.4552 no . 1_455 O4 H10 3.4294 no . 1_455 O4 H19 2.9803 no . 1_455 O4 H29 3.0953 no . 1_455 O4 H60 3.5983 no . 2_645 O4 H93C 2.8059 no . . O5 H33 3.4436 no . . O5 H34 3.0055 no . . O5 H68 3.2813 no . 4_554 O5 H69 3.0514 no . 4_554 O5 H73A 3.2514 no . 1_655 O5 H73B 2.7391 no . 1_655 O5 H80 3.0655 no . 1_655 O6 H3A 3.2370 no . . O6 H27A 3.1204 no . . O6 H27B 2.9833 no . . O6 H34 2.9550 no . . O6 H69 2.8140 no . 4_554 O6 H75 2.7790 no . . O6 H76 2.7771 no . . O7 H49B 3.3823 no . 1_655 O7 H55 3.2144 no . . O7 H68 2.7492 no . 4_554 O7 H69 3.3287 no . 4_554 O7 H75 2.6710 no . . O7 H76 3.5134 no . . O7 H85 2.8656 no . . O8 H55 2.5267 no . . O8 H56 3.1777 no . . O8 H75 3.2520 no . . O8 H94B 3.5991 no . . O8 H96A 3.0436 no . . O8 H96B 3.4472 no . . O9 H3A 3.2455 no . . O9 H3B 3.1601 no . . O9 H31 3.2903 no . 1_455 O9 H32 3.1582 no . 1_455 O9 H37A 3.3071 no . . O9 H37B 2.4614 no . . O9 H40 3.5254 no . 3_755 O9 H44 2.3010 no . . O9 H57 3.4497 no . 4_454 O9 H58 2.4589 no . 4_454 O9 H77 3.5709 no . . O10 H3A 3.3567 no . . O10 H57 3.3755 no . 4_454 O10 H69 2.8687 no . 4_554 O10 H70 2.8447 no . 4_554 O10 H76 2.5381 no . . O10 H77 2.2980 no . . O10 H94C 3.1410 no . 4_454 O11 H3A 3.5860 no . . O11 H27B 2.4107 no . . O11 H34 2.9681 no . . O11 H37A 2.8425 no . . O11 H37B 3.0063 no . . O11 H41 2.9129 no . 3_755 O11 H69 3.3787 no . 4_554 O11 H70 2.9625 no . 4_554 O12 H40 2.7073 no . 3_755 O12 H41 3.2535 no . 3_755 O12 H52A 2.7076 no . 4_554 O12 H52B 3.3678 no . 4_554 O12 H57 2.7247 no . 4_454 O12 H58 2.9011 no . 4_454 O12 H63A 2.7828 no . 4_554 O12 H63B 2.9633 no . 4_554 O12 H70 2.6831 no . 4_554 O13 H6A 2.8178 no . . O13 H6B 2.6854 no . . O13 H7B 3.2717 no . . O13 H17A 3.0028 no . . O13 H17B 3.5102 no . . O13 H20 3.1663 no . 1_455 O13 H21 3.0144 no . 1_455 O13 H24 3.5659 no . . O13 H66 3.5575 no . . O13 H67 2.4504 no . . O14 H17A 3.5092 no . . O14 H23 3.5920 no . . O14 H24 2.7369 no . . O14 H67 2.9352 no . . O14 H68 3.5104 no . . O14 H73A 2.8737 no . 4_555 O14 H80 2.8851 no . 4_555 O14 H83B 2.5384 no . 4_555 O14 H90 3.2383 no . 4_555 O15 H7B 2.7501 no . . O15 H12 2.6178 no . 3_756 O15 H14 2.9103 no . . O15 H17A 2.7970 no . . O15 H24 3.5558 no . . O15 H83B 3.5659 no . 4_555 O15 H89 3.3573 no . 4_555 O15 H90 2.5772 no . 4_555 O16 H11 3.5414 no . 3_756 O16 H12 2.5808 no . 3_756 O16 H21 3.2636 no . 1_455 O16 H49A 3.3982 no . 4_555 O16 H67 3.4399 no . . O16 H86 2.5066 no . 4_455 O16 H87 2.7355 no . 4_455 O17 H10 3.5424 no . 1_455 O17 H13 3.2876 no . . O17 H14 3.4489 no . . O17 H47 2.5999 no . 2_645 O17 H53B 2.6022 no . 2_645 O17 H83A 2.9791 no . 2_645 O18 H48 2.6833 no . 1_655 O18 H50A 3.5127 no . 1_655 O18 H52A 3.5873 no . 1_655 O18 H56 2.5263 no . . O18 H57 3.3936 no . . O18 H63A 2.7348 no . 1_655 O19 H65 3.0793 no . 1_655 O19 H73B 2.7792 no . 1_655 O19 H94A 3.4457 no . . O19 H94B 3.3989 no . . O20 H2 2.4269 no . . O20 H4A 2.9361 no . . O20 H6B 3.3275 no . . O20 H17B 2.5669 no . . O20 H27A 3.2830 no . . O20 H55 3.5120 no . . O20 H66 3.4499 no . . O21 H52A 3.1668 no . 4_554 O21 H57 2.3061 no . 4_454 O21 H58 3.1379 no . 4_454 O21 H63A 2.8986 no . 4_554 O21 H63B 3.3931 no . 4_554 O21 H70 2.5212 no . 4_554 O21 H77 2.7514 no . . O21 H94C 2.7248 no . 4_454 O22 H3A 2.8127 no . . O22 H27B 2.5720 no . . O22 H34 3.2301 no . . O22 H37B 3.2702 no . . O22 H69 2.6466 no . 4_554 O22 H70 2.9421 no . 4_554 O22 H76 2.8181 no . . O22 H77 3.3846 no . . O23 H27B 3.4951 no . . O23 H37A 3.3508 no . . O23 H37B 3.5756 no . . O23 H40 2.9909 no . 3_755 O23 H41 2.2576 no . 3_755 O23 H63B 3.3574 no . 4_554 O23 H70 2.7940 no . 4_554 O24 H6B 3.1641 no . . O24 H17A 2.6396 no . . O24 H17B 3.1700 no . . O24 H24 2.3095 no . . O24 H67 2.5211 no . . O24 H80 3.5584 no . 4_555 O24 H83B 3.5596 no . 4_555 O24 H96C 3.1991 no . . O25 H12 2.8076 no . 3_756 O25 H49A 2.7562 no . 4_555 O25 H49B 3.0585 no . 4_555 O25 H67 3.5243 no . . O25 H73A 3.0853 no . 4_555 O25 H83A 3.4142 no . 4_555 O25 H83B 2.8074 no . 4_555 O25 H86 3.0959 no . 4_455 O25 H90 3.4150 no . 4_555 O26 H6A 3.4158 no . . O26 H20 2.9466 no . 1_455 O26 H21 2.4316 no . 1_455 O26 H67 2.6985 no . . O26 H86 3.5511 no . 4_455 O26 H87 2.9189 no . 4_455 N3 H89 3.5732 no . 4_555 N5 H42 3.1841 no . 3_755 N6 H43 3.4814 no . 3_755 C3 H31 3.5253 no . 1_455 C4 H65 3.0881 no . . C4 H66 3.1932 no . . C5 H20 3.2751 no . 1_455 C5 H66 3.0992 no . . C6 H20 3.3308 no . 1_455 C6 H66 3.2580 no . . C8 H51A 3.5444 no . 2_645 C8 H89 3.0186 no . 4_555 C9 H51B 3.5470 no . 2_645 C9 H88 3.4641 no . 4_555 C10 H50B 3.3991 no . 2_645 C10 H51B 3.3295 no . 2_645 C10 H88 3.1710 no . 4_555 C10 H89 3.4212 no . 4_555 C10 H93C 3.2573 no . 1_655 C11 H49A 3.4305 no . 2_645 C11 H50B 2.9073 no . 2_645 C11 H51A 3.1202 no . 2_645 C11 H86 3.3596 no . 2_745 C11 H87 3.5282 no . 2_745 C11 H89 3.3774 no . 4_555 C12 H13 3.3676 no . 3_756 C12 H49A 3.0990 no . 2_645 C12 H50B 3.5484 no . 2_645 C12 H51A 3.2342 no . 2_645 C13 H13 2.9811 no . 3_756 C13 H49A 3.5624 no . 2_645 C13 H51A 3.1085 no . 2_645 C13 H89 3.5950 no . 4_555 C13 H93A 3.2722 no . . C14 H51A 2.9166 no . 2_645 C14 H89 3.0669 no . 4_555 C14 H93A 3.3428 no . . C15 H51A 2.7903 no . 2_645 C15 H51B 3.3955 no . 2_645 C15 H89 2.6083 no . 4_555 C16 H50B 3.1667 no . 2_645 C16 H51A 2.8665 no . 2_645 C16 H51B 3.2375 no . 2_645 C16 H88 3.4828 no . 4_555 C16 H89 2.8371 no . 4_555 C19 H5B 3.5323 no . 1_655 C20 H5B 3.1771 no . 1_655 C20 H88 3.5866 no . 4_555 C21 H67 3.3063 no . 1_655 C22 H94A 3.4735 no . . C22 H94B 3.5180 no . . C23 H94B 3.5670 no . . C23 H96B 3.2011 no . . C24 H96B 2.8090 no . . C24 H96C 3.2841 no . . C25 H96B 3.3071 no . . C28 H42 3.3471 no . 3_755 C29 H42 3.0583 no . 3_755 C30 H5A 3.2439 no . 1_655 C30 H42 3.1479 no . 3_755 C31 H3B 3.0389 no . 1_655 C31 H4B 3.3323 no . 1_655 C31 H5A 3.2442 no . 1_655 C31 H43 3.5615 no . 1_655 C31 H44 3.4833 no . 1_655 C32 H3B 3.4454 no . 1_655 C32 H4B 3.1100 no . 1_655 C33 H4B 3.4983 no . 1_655 C35 H42 3.4701 no . 3_755 C36 H5A 3.1239 no . 1_655 C36 H42 3.3615 no . 3_755 C38 H43 3.5893 no . 3_755 C39 H51B 3.3129 no . 2_645 C39 H58 3.2704 no . 2_745 C40 H52B 3.1910 no . 2_645 C40 H58 3.1586 no . 2_745 C41 H30 3.4305 no . 1_455 C41 H37A 3.0613 no . 3_755 C42 H30 3.1583 no . 1_455 C42 H37A 2.7455 no . 3_755 C43 H30 3.1724 no . 1_455 C43 H31 2.9111 no . 1_455 C43 H37A 3.3433 no . 3_755 C43 H59 3.4688 no . 4_454 C44 H30 3.4299 no . 1_455 C44 H31 2.7319 no . 1_455 C46 H44 3.3794 no . 3_755 C51 H39 3.2961 no . 2_655 C52 H40 3.1183 no . 2_655 C55 H50A 3.4482 no . 1_655 C55 H78 3.5497 no . 4_555 C55 H96A 2.8082 no . . C56 H50A 2.7052 no . 1_655 C56 H78 2.8279 no . 4_555 C56 H96A 3.1219 no . . C57 H50A 3.0156 no . 1_655 C57 H51B 3.2791 no . 1_655 C57 H52A 3.2181 no . 1_655 C57 H77 3.5128 no . 4_555 C57 H78 3.1382 no . 4_555 C58 H32 3.5876 no . 4_455 C58 H39 3.3449 no . 2_755 C58 H51B 3.2845 no . 1_655 C59 H39 3.4658 no . 2_755 C59 H43 3.2824 no . 4_555 C60 H9 3.5949 no . 2_755 C62 H50A 2.8105 no . 1_655 C62 H78 2.9251 no . 4_555 C64 H94A 3.2651 no . 1_455 C65 H4A 3.0125 no . . C65 H96A 3.4331 no . . C65 H96C 3.5802 no . . C66 H4A 3.0851 no . . C66 H5B 3.3831 no . . C66 H6B 3.5133 no . . C66 H94A 3.4097 no . 1_455 C66 H96A 3.3463 no . . C66 H96C 2.9060 no . . C67 H21 2.8935 no . 1_455 C67 H79 2.8107 no . 4_555 C67 H80 3.3885 no . 4_555 C67 H94A 3.1711 no . 1_455 C67 H96C 3.4948 no . . C68 H21 3.3464 no . 1_455 C68 H22 3.2775 no . 1_455 C68 H79 2.8815 no . 4_555 C68 H80 2.9257 no . 4_555 C68 H94A 3.4111 no . 1_455 C69 H79 2.9961 no . 4_555 C69 H80 3.4980 no . 4_555 C69 H94A 3.3493 no . 1_455 C70 H79 3.0522 no . 4_555 C70 H94A 3.0138 no . 1_455 C70 H94C 3.4900 no . 1_455 C71 H79 3.0197 no . 4_555 C71 H94A 2.6889 no . 1_455 C72 H79 2.8968 no . 4_555 C72 H94A 2.7711 no . 1_455 C72 H96C 3.2507 no . . C74 H23 3.1617 no . 4_454 C76 H3A 3.4897 no . . C76 H4B 3.5823 no . . C76 H22 3.4766 no . 4_454 C76 H23 3.5693 no . 4_454 C77 H23 3.3837 no . 4_454 C77 H32 2.9242 no . 1_455 C77 H33 3.2499 no . 1_455 C77 H94C 2.9194 no . 4_454 C78 H23 3.5602 no . 4_454 C78 H32 3.2883 no . 1_455 C78 H33 2.9812 no . 1_455 C78 H94C 3.2729 no . 4_454 C78 H96A 3.5489 no . 4_454 C78 H96B 3.5566 no . 4_454 C79 H23 3.3588 no . 4_454 C79 H33 2.8365 no . 1_455 C79 H96C 3.3439 no . 4_454 C80 H23 2.9368 no . 4_454 C80 H33 2.9940 no . 1_455 C80 H68 3.5364 no . 4_454 C81 H23 2.6638 no . 4_454 C81 H33 3.2941 no . 1_455 C82 H23 2.9251 no . 4_454 C82 H32 3.4732 no . 1_455 C82 H33 3.4247 no . 1_455 C85 H50B 3.5895 no . 1_655 C86 H11 2.9365 no . 2_755 C86 H22 3.5642 no . 4_454 C86 H50B 3.5523 no . 1_655 C87 H11 3.1864 no . 2_755 C87 H93B 3.2747 no . 2_655 C88 H93B 3.3048 no . 2_655 C88 H93C 3.3438 no . 4_554 C89 H93B 3.1596 no . 2_655 C90 H93B 3.0026 no . 2_655 C91 H93B 2.9528 no . 2_655 C92 H11 3.2479 no . 2_755 C92 H93B 3.1015 no . 2_655 C93 H10 3.2575 no . 1_455 C93 H13 3.3166 no . . C93 H14 3.4883 no . . C93 H88 3.2810 no . 4_455 C94 H56 2.9271 no . . C94 H57 3.5531 no . . C94 H63A 3.4813 no . 1_655 C94 H77 3.3374 no . 4_555 C94 H96B 3.3405 no . . C95 H5B 3.0081 no . 1_655 C95 H27A 3.5379 no . . C95 H94A 3.5352 no . . C95 H94B 3.3298 no . . C96 H17B 3.0632 no . . C96 H24 3.1699 no . . C96 H55 3.2535 no . . C96 H66 3.3723 no . . C96 H79 3.4309 no . 4_555 C96 H94B 3.1949 no . . H1 O2 2.4971 no . . H2 O20 2.4269 no . . H3A Cl3 3.5816 no . . H3A O6 3.2370 no . . H3A O9 3.2455 no . . H3A O10 3.3567 no . . H3A O11 3.5860 no . . H3A O22 2.8127 no . . H3A C76 3.4897 no . . H3A H76 3.0029 no . . H3B O9 3.1601 no . . H3B C31 3.0389 no . 1_455 H3B C32 3.4454 no . 1_455 H3B H31 2.6215 no . 1_455 H3B H32 3.3544 no . 1_455 H4A O20 2.9361 no . . H4A C65 3.0125 no . . H4A C66 3.0851 no . . H4A H65 2.3572 no . . H4A H66 2.5260 no . . H4A H75 3.5172 no . . H4B C31 3.3323 no . 1_455 H4B C32 3.1100 no . 1_455 H4B C33 3.4983 no . 1_455 H4B C76 3.5823 no . . H4B H32 3.2331 no . 1_455 H4B H65 2.9895 no . . H5A O2 3.0379 no . . H5A C30 3.2439 no . 1_455 H5A C31 3.2442 no . 1_455 H5A C36 3.1239 no . 1_455 H5A H19 3.1836 no . 1_455 H5A H20 3.4356 no . 1_455 H5A H30 3.3356 no . 1_455 H5A H31 3.3491 no . 1_455 H5B C19 3.5323 no . 1_455 H5B C20 3.1771 no . 1_455 H5B C66 3.3831 no . . H5B C95 3.0081 no . 1_455 H5B H19 3.2871 no . 1_455 H5B H20 2.6496 no . 1_455 H5B H65 3.5608 no . . H5B H66 2.6147 no . . H6A O2 2.9390 no . . H6A O13 2.8178 no . . H6A O26 3.4158 no . . H6A H20 2.7335 no . 1_455 H6B O13 2.6854 no . . H6B O20 3.3275 no . . H6B O24 3.1641 no . . H6B C66 3.5133 no . . H6B H20 3.5229 no . 1_455 H6B H66 2.5849 no . . H6B H96C 3.2596 no . . H7A Cl1 3.1081 no . . H7A O1 2.6271 no . . H7A O2 2.5622 no . . H7B O1 3.5630 no . . H7B O13 3.2717 no . . H7B O15 2.7501 no . . H7B H89 3.4858 no . 4_555 H9 Cl1 3.5461 no . 1_655 H9 O3 3.5624 no . 1_655 H9 O4 2.4552 no . 1_655 H9 C60 3.5949 no . 2_745 H9 H59 3.3730 no . 2_745 H9 H60 3.3435 no . 2_745 H10 O4 3.4294 no . 1_655 H10 O17 3.5424 no . 1_655 H10 C93 3.2575 no . 1_655 H10 H50B 3.3129 no . 2_645 H10 H88 3.2895 no . 4_555 H10 H93B 3.2237 no . 1_655 H10 H93C 2.6584 no . 1_655 H11 O16 3.5414 no . 3_756 H11 C86 2.9365 no . 2_745 H11 C87 3.1864 no . 2_745 H11 C92 3.2479 no . 2_745 H11 H50B 2.8330 no . 2_645 H11 H86 2.5810 no . 2_745 H11 H87 2.8281 no . 2_745 H11 H93B 3.5972 no . 1_655 H12 Cl4 3.1274 no . 3_756 H12 O15 2.6178 no . 3_756 H12 O16 2.5808 no . 3_756 H12 O25 2.8076 no . 3_756 H12 H13 3.3617 no . 3_756 H12 H49A 3.0823 no . 2_645 H12 H86 3.4890 no . 2_745 H12 H87 3.1985 no . 2_745 H12 H93A 3.3561 no . 3_756 H13 O17 3.2876 no . . H13 C12 3.3676 no . 3_756 H13 C13 2.9811 no . 3_756 H13 C93 3.3166 no . . H13 H12 3.3617 no . 3_756 H13 H13 2.7235 no . 3_756 H13 H83A 3.5130 no . 2_645 H13 H90 3.1498 no . 2_645 H13 H93A 2.6231 no . . H14 O1 3.1256 no . . H14 O15 2.9103 no . . H14 O17 3.4489 no . . H14 C93 3.4883 no . . H14 H51A 3.4255 no . 2_645 H14 H89 3.5017 no . 4_555 H14 H93A 2.7892 no . . H17A Cl4 3.2663 no . . H17A O13 3.0028 no . . H17A O14 3.5092 no . . H17A O15 2.7970 no . . H17A O24 2.6396 no . . H17A H89 3.2353 no . 4_555 H17B O13 3.5102 no . . H17B O20 2.5669 no . . H17B O24 3.1700 no . . H17B C96 3.0632 no . . H17B H96B 3.2223 no . . H17B H96C 2.8340 no . . H19 O4 2.9803 no . 1_655 H19 H5A 3.1836 no . 1_655 H19 H5B 3.2871 no . 1_655 H20 O13 3.1663 no . 1_655 H20 O26 2.9466 no . 1_655 H20 C5 3.2751 no . 1_655 H20 C6 3.3308 no . 1_655 H20 H5A 3.4356 no . 1_655 H20 H5B 2.6496 no . 1_655 H20 H6A 2.7335 no . 1_655 H20 H6B 3.5229 no . 1_655 H21 O13 3.0144 no . 1_655 H21 O16 3.2636 no . 1_655 H21 O26 2.4316 no . 1_655 H21 C67 2.8935 no . 1_655 H21 C68 3.3464 no . 1_655 H21 H67 2.4455 no . 1_655 H21 H68 3.2588 no . 1_655 H21 H87 3.5257 no . 4_555 H22 C68 3.2775 no . 1_655 H22 C76 3.4766 no . 4_555 H22 C86 3.5642 no . 4_555 H22 H68 3.0375 no . 1_655 H22 H94A 3.4264 no . . H23 O14 3.5920 no . . H23 C74 3.1617 no . 4_555 H23 C76 3.5693 no . 4_555 H23 C77 3.3837 no . 4_555 H23 C78 3.5602 no . 4_555 H23 C79 3.3588 no . 4_555 H23 C80 2.9368 no . 4_555 H23 C81 2.6638 no . 4_555 H23 C82 2.9251 no . 4_555 H23 H80 3.3704 no . 4_555 H23 H83B 3.2096 no . 4_555 H23 H96B 3.4111 no . . H24 Cl4 3.4594 no . . H24 O13 3.5659 no . . H24 O14 2.7369 no . . H24 O15 3.5558 no . . H24 O24 2.3095 no . . H24 C96 3.1699 no . . H24 H90 3.5204 no . 4_555 H24 H96B 2.7897 no . . H24 H96C 2.7699 no . . H27A O6 3.1204 no . . H27A O20 3.2830 no . . H27A C95 3.5379 no . . H27B Cl3 3.4495 no . . H27B O6 2.9833 no . . H27B O11 2.4107 no . . H27B O22 2.5720 no . . H27B O23 3.4951 no . . H29 Cl1 3.3608 no . 1_655 H29 O2 3.4626 no . 1_655 H29 O3 2.9758 no . 1_655 H29 O4 3.0953 no . 1_655 H29 H42 3.4621 no . 3_755 H29 H43 3.5185 no . 3_755 H29 H59 2.9617 no . 2_745 H30 O2 2.9011 no . 1_655 H30 O3 3.3064 no . 1_655 H30 C41 3.4305 no . 1_655 H30 C42 3.1583 no . 1_655 H30 C43 3.1724 no . 1_655 H30 C44 3.4299 no . 1_655 H30 H5A 3.3356 no . 1_655 H30 H42 3.4930 no . 1_655 H30 H42 3.5878 no . 3_755 H30 H43 3.5363 no . 1_655 H31 O9 3.2903 no . 1_655 H31 C3 3.5253 no . 1_655 H31 C43 2.9111 no . 1_655 H31 C44 2.7319 no . 1_655 H31 H3B 2.6215 no . 1_655 H31 H5A 3.3491 no . 1_655 H31 H37B 3.4054 no . 1_655 H31 H43 2.8586 no . 1_655 H31 H44 2.5433 no . 1_655 H32 O9 3.1582 no . 1_655 H32 C58 3.5876 no . 4_554 H32 C77 2.9242 no . 1_655 H32 C78 3.2883 no . 1_655 H32 C82 3.4732 no . 1_655 H32 H3B 3.3544 no . 1_655 H32 H4B 3.2331 no . 1_655 H32 H58 3.5215 no . 4_554 H32 H77 2.8514 no . 1_655 H32 H78 3.4763 no . 1_655 H33 O5 3.4436 no . . H33 C77 3.2499 no . 1_655 H33 C78 2.9812 no . 1_655 H33 C79 2.8365 no . 1_655 H33 C80 2.9940 no . 1_655 H33 C81 3.2941 no . 1_655 H33 C82 3.4247 no . 1_655 H33 H69 3.5563 no . 4_554 H33 H78 3.4382 no . 1_655 H33 H79 3.2246 no . 1_655 H33 H80 3.4433 no . 1_655 H34 Cl2 3.5795 no . . H34 O5 3.0055 no . . H34 O6 2.9550 no . . H34 O11 2.9681 no . . H34 O22 3.2301 no . . H34 H69 3.1347 no . 4_554 H37A O9 3.3071 no . . H37A O11 2.8425 no . . H37A O23 3.3508 no . . H37A C41 3.0613 no . 3_755 H37A C42 2.7455 no . 3_755 H37A C43 3.3433 no . 3_755 H37A H41 3.2201 no . 3_755 H37A H42 2.7014 no . 3_755 H37B Cl3 3.2427 no . . H37B O9 2.4614 no . . H37B O11 3.0063 no . . H37B O22 3.2702 no . . H37B O23 3.5756 no . . H37B H31 3.4054 no . 1_455 H39 C51 3.2961 no . 2_645 H39 C58 3.3449 no . 2_745 H39 C59 3.4658 no . 2_745 H39 H51A 3.4708 no . 2_645 H39 H51B 2.4774 no . 2_645 H39 H52B 3.3182 no . 2_645 H39 H58 3.0991 no . 2_745 H39 H59 3.2949 no . 2_745 H40 Cl3 3.5935 no . 3_755 H40 O1 3.5206 no . . H40 O3 3.3853 no . . H40 O9 3.5254 no . 3_755 H40 O12 2.7073 no . 3_755 H40 O23 2.9909 no . 3_755 H40 C52 3.1183 no . 2_645 H40 H51B 3.2478 no . 2_645 H40 H52A 3.0486 no . 2_645 H40 H52B 2.4321 no . 2_645 H40 H58 2.9272 no . 2_745 H41 Cl3 3.4787 no . 3_755 H41 O3 3.1593 no . . H41 O11 2.9129 no . 3_755 H41 O12 3.2535 no . 3_755 H41 O23 2.2576 no . 3_755 H41 H37A 3.2201 no . 3_755 H42 N5 3.1841 no . 3_755 H42 C28 3.3471 no . 3_755 H42 C29 3.0583 no . 3_755 H42 C30 3.1479 no . 3_755 H42 C35 3.4701 no . 3_755 H42 C36 3.3615 no . 3_755 H42 H29 3.4621 no . 3_755 H42 H30 3.4930 no . 1_455 H42 H30 3.5878 no . 3_755 H42 H37A 2.7014 no . 3_755 H43 N6 3.4814 no . 3_755 H43 C31 3.5615 no . 1_455 H43 C38 3.5893 no . 3_755 H43 C59 3.2824 no . 4_454 H43 H29 3.5185 no . 3_755 H43 H30 3.5363 no . 1_455 H43 H31 2.8586 no . 1_455 H43 H58 3.1563 no . 4_454 H43 H59 2.5203 no . 4_454 H44 Cl3 3.5821 no . . H44 O9 2.3010 no . . H44 C31 3.4833 no . 1_455 H44 C46 3.3794 no . 3_755 H44 H31 2.5433 no . 1_455 H44 H58 3.1924 no . 4_454 H47 O1 3.4874 no . 2_655 H47 O17 2.5999 no . 2_655 H48 O18 2.6833 no . 1_455 H49A O16 3.3982 no . 4_454 H49A O25 2.7562 no . 4_454 H49A C11 3.4305 no . 2_655 H49A C12 3.0990 no . 2_655 H49A C13 3.5624 no . 2_655 H49A H12 3.0823 no . 2_655 H49B O7 3.3823 no . 1_455 H49B O25 3.0585 no . 4_454 H49B H85 3.5110 no . 1_455 H49B H86 3.3285 no . 1_455 H50A O18 3.5127 no . 1_455 H50A C55 3.4482 no . 1_455 H50A C56 2.7052 no . 1_455 H50A C57 3.0156 no . 1_455 H50A C62 2.8105 no . 1_455 H50A H56 2.6876 no . 1_455 H50A H57 3.0198 no . 1_455 H50B C10 3.3991 no . 2_655 H50B C11 2.9073 no . 2_655 H50B C12 3.5484 no . 2_655 H50B C16 3.1667 no . 2_655 H50B C85 3.5895 no . 1_455 H50B C86 3.5523 no . 1_455 H50B H10 3.3129 no . 2_655 H50B H11 2.8330 no . 2_655 H50B H85 3.1454 no . 1_455 H50B H86 3.1070 no . 1_455 H51A O1 3.3683 no . 2_655 H51A C8 3.5444 no . 2_655 H51A C11 3.1202 no . 2_655 H51A C12 3.2342 no . 2_655 H51A C13 3.1085 no . 2_655 H51A C14 2.9166 no . 2_655 H51A C15 2.7903 no . 2_655 H51A C16 2.8665 no . 2_655 H51A H14 3.4255 no . 2_655 H51A H39 3.4708 no . 2_655 H51B C9 3.5470 no . 2_655 H51B C10 3.3295 no . 2_655 H51B C15 3.3955 no . 2_655 H51B C16 3.2375 no . 2_655 H51B C39 3.3129 no . 2_655 H51B C57 3.2791 no . 1_455 H51B C58 3.2845 no . 1_455 H51B H39 2.4774 no . 2_655 H51B H40 3.2478 no . 2_655 H51B H57 3.4917 no . 1_455 H51B H58 3.5022 no . 1_455 H52A O12 2.7076 no . 4_455 H52A O18 3.5873 no . 1_455 H52A O21 3.1668 no . 4_455 H52A C57 3.2181 no . 1_455 H52A H40 3.0486 no . 2_655 H52A H57 2.7419 no . 1_455 H52B O1 2.7335 no . 2_655 H52B O3 3.4700 no . 2_655 H52B O12 3.3678 no . 4_455 H52B C40 3.1910 no . 2_655 H52B H39 3.3182 no . 2_655 H52B H40 2.4321 no . 2_655 H53A O1 3.4709 no . 2_655 H53A O3 2.8842 no . 2_655 H53B O1 3.5059 no . 2_655 H53B O17 2.6022 no . 2_655 H55 Cl2 3.3866 no . . H55 O7 3.2144 no . . H55 O8 2.5267 no . . H55 O20 3.5120 no . . H55 C96 3.2535 no . . H55 H96A 2.3691 no . . H56 O8 3.1777 no . . H56 O18 2.5263 no . . H56 C94 2.9271 no . . H56 H50A 2.6876 no . 1_655 H56 H78 2.8102 no . 4_555 H56 H94B 2.8818 no . . H56 H94C 2.8322 no . . H56 H96A 2.9673 no . . H57 Cl3 3.3588 no . 4_555 H57 O9 3.4497 no . 4_555 H57 O10 3.3755 no . 4_555 H57 O12 2.7247 no . 4_555 H57 O18 3.3936 no . . H57 O21 2.3061 no . 4_555 H57 C94 3.5531 no . . H57 H50A 3.0198 no . 1_655 H57 H51B 3.4917 no . 1_655 H57 H52A 2.7419 no . 1_655 H57 H63A 3.4402 no . 1_655 H57 H77 3.0217 no . 4_555 H57 H78 3.1059 no . 4_555 H57 H94C 2.8573 no . . H58 Cl3 3.2076 no . 4_555 H58 O9 2.4589 no . 4_555 H58 O12 2.9011 no . 4_555 H58 O21 3.1379 no . 4_555 H58 C39 3.2704 no . 2_755 H58 C40 3.1586 no . 2_755 H58 H32 3.5215 no . 4_455 H58 H39 3.0991 no . 2_755 H58 H40 2.9272 no . 2_755 H58 H43 3.1563 no . 4_555 H58 H44 3.1924 no . 4_555 H58 H51B 3.5022 no . 1_655 H59 C43 3.4688 no . 4_555 H59 H9 3.3730 no . 2_755 H59 H29 2.9617 no . 2_755 H59 H39 3.2949 no . 2_755 H59 H43 2.5203 no . 4_555 H60 Cl1 3.4897 no . 2_655 H60 O3 2.3805 no . 2_655 H60 O4 3.5983 no . 2_655 H60 H9 3.3435 no . 2_755 H63A O12 2.7828 no . 4_455 H63A O18 2.7348 no . 1_455 H63A O21 2.8986 no . 4_455 H63A C94 3.4813 no . 1_455 H63A H57 3.4402 no . 1_455 H63A H94A 3.5724 no . 1_455 H63A H94C 3.4283 no . 1_455 H63B O12 2.9633 no . 4_455 H63B O21 3.3931 no . 4_455 H63B O23 3.3574 no . 4_455 H65 O19 3.0793 no . 1_455 H65 C4 3.0881 no . . H65 H4A 2.3572 no . . H65 H4B 2.9895 no . . H65 H5B 3.5608 no . . H66 O13 3.5575 no . . H66 O20 3.4499 no . . H66 C4 3.1932 no . . H66 C5 3.0992 no . . H66 C6 3.2580 no . . H66 C96 3.3723 no . . H66 H4A 2.5260 no . . H66 H5B 2.6147 no . . H66 H6B 2.5849 no . . H66 H96A 3.5110 no . . H66 H96C 2.7357 no . . H67 Cl4 3.0885 no . . H67 O13 2.4504 no . . H67 O14 2.9352 no . . H67 O16 3.4399 no . . H67 O24 2.5211 no . . H67 O25 3.5243 no . . H67 O26 2.6985 no . . H67 C21 3.3063 no . 1_455 H67 H21 2.4455 no . 1_455 H67 H79 3.2893 no . 4_555 H67 H80 3.5084 no . 4_555 H67 H96C 3.3424 no . . H68 Cl2 3.4877 no . 4_455 H68 O5 3.2813 no . 4_455 H68 O7 2.7492 no . 4_455 H68 O14 3.5104 no . . H68 C80 3.5364 no . 4_555 H68 H21 3.2588 no . 1_455 H68 H22 3.0375 no . 1_455 H68 H79 3.4177 no . 4_555 H68 H80 2.7439 no . 4_555 H69 Cl2 3.2387 no . 4_455 H69 O5 3.0514 no . 4_455 H69 O6 2.8140 no . 4_455 H69 O7 3.3287 no . 4_455 H69 O10 2.8687 no . 4_455 H69 O11 3.3787 no . 4_455 H69 O22 2.6466 no . 4_455 H69 H33 3.5563 no . 4_455 H69 H34 3.1347 no . 4_455 H69 H76 3.2428 no . 4_455 H69 H79 3.5699 no . 4_555 H70 Cl3 2.9660 no . 4_455 H70 O10 2.8447 no . 4_455 H70 O11 2.9625 no . 4_455 H70 O12 2.6831 no . 4_455 H70 O21 2.5212 no . 4_455 H70 O22 2.9421 no . 4_455 H70 O23 2.7940 no . 4_455 H70 H94A 3.5249 no . 1_455 H73A O5 3.2514 no . 1_455 H73A O14 2.8737 no . 4_454 H73A O25 3.0853 no . 4_454 H73B O5 2.7391 no . 1_455 H73B O19 2.7792 no . 1_455 H75 Cl2 3.0525 no . . H75 O6 2.7790 no . . H75 O7 2.6710 no . . H75 O8 3.2520 no . . H75 H4A 3.5172 no . . H76 O6 2.7771 no . . H76 O7 3.5134 no . . H76 O10 2.5381 no . . H76 O22 2.8181 no . . H76 H3A 3.0029 no . . H76 H69 3.2428 no . 4_554 H77 Cl3 3.3696 no . . H77 O9 3.5709 no . . H77 O10 2.2980 no . . H77 O21 2.7514 no . . H77 O22 3.3846 no . . H77 C57 3.5128 no . 4_454 H77 C94 3.3374 no . 4_454 H77 H32 2.8514 no . 1_455 H77 H57 3.0217 no . 4_454 H77 H94B 3.5541 no . 4_454 H77 H94C 2.4168 no . 4_454 H78 C55 3.5497 no . 4_454 H78 C56 2.8279 no . 4_454 H78 C57 3.1382 no . 4_454 H78 C62 2.9251 no . 4_454 H78 H32 3.4763 no . 1_455 H78 H33 3.4382 no . 1_455 H78 H56 2.8102 no . 4_454 H78 H57 3.1059 no . 4_454 H78 H94B 3.4444 no . 4_454 H78 H94C 3.0757 no . 4_454 H78 H96A 3.1255 no . 4_454 H78 H96B 3.4593 no . 4_454 H79 C67 2.8107 no . 4_454 H79 C68 2.8815 no . 4_454 H79 C69 2.9961 no . 4_454 H79 C70 3.0522 no . 4_454 H79 C71 3.0197 no . 4_454 H79 C72 2.8968 no . 4_454 H79 C96 3.4309 no . 4_454 H79 H33 3.2246 no . 1_455 H79 H67 3.2893 no . 4_454 H79 H68 3.4177 no . 4_454 H79 H69 3.5699 no . 4_454 H79 H96A 3.2373 no . 4_454 H79 H96B 3.5896 no . 4_454 H79 H96C 2.9381 no . 4_454 H80 O5 3.0655 no . 1_455 H80 O14 2.8851 no . 4_454 H80 O24 3.5584 no . 4_454 H80 C67 3.3885 no . 4_454 H80 C68 2.9257 no . 4_454 H80 C69 3.4980 no . 4_454 H80 H23 3.3704 no . 4_454 H80 H33 3.4433 no . 1_455 H80 H67 3.5084 no . 4_454 H80 H68 2.7439 no . 4_454 H83A O17 2.9791 no . 2_655 H83A O25 3.4142 no . 4_454 H83A H13 3.5130 no . 2_655 H83B Cl4 3.4742 no . 4_454 H83B O14 2.5384 no . 4_454 H83B O15 3.5659 no . 4_454 H83B O24 3.5596 no . 4_454 H83B O25 2.8074 no . 4_454 H83B H23 3.2096 no . 4_454 H85 O7 2.8656 no . . H85 H49B 3.5110 no . 1_655 H85 H50B 3.1454 no . 1_655 H86 O16 2.5066 no . 4_554 H86 O25 3.0959 no . 4_554 H86 O26 3.5511 no . 4_554 H86 C11 3.3596 no . 2_755 H86 H11 2.5810 no . 2_755 H86 H12 3.4890 no . 2_755 H86 H49B 3.3285 no . 1_655 H86 H50B 3.1070 no . 1_655 H87 O16 2.7355 no . 4_554 H87 O26 2.9189 no . 4_554 H87 C11 3.5282 no . 2_755 H87 H11 2.8281 no . 2_755 H87 H12 3.1985 no . 2_755 H87 H21 3.5257 no . 4_454 H87 H93A 3.4116 no . 4_554 H87 H93C 3.5021 no . 4_554 H88 C9 3.4641 no . 4_454 H88 C10 3.1710 no . 4_454 H88 C16 3.4828 no . 4_454 H88 C20 3.5866 no . 4_454 H88 C93 3.2810 no . 4_554 H88 H10 3.2895 no . 4_454 H88 H93A 3.4969 no . 4_554 H88 H93B 3.3729 no . 4_554 H88 H93C 2.5331 no . 4_554 H89 O15 3.3573 no . 4_454 H89 N3 3.5732 no . 4_454 H89 C8 3.0186 no . 4_454 H89 C10 3.4212 no . 4_454 H89 C11 3.3774 no . 4_454 H89 C13 3.5950 no . 4_454 H89 C14 3.0669 no . 4_454 H89 C15 2.6083 no . 4_454 H89 C16 2.8371 no . 4_454 H89 H7B 3.4858 no . 4_454 H89 H14 3.5017 no . 4_454 H89 H17A 3.2353 no . 4_454 H90 Cl4 3.4204 no . 4_454 H90 O14 3.2383 no . 4_454 H90 O15 2.5772 no . 4_454 H90 O25 3.4150 no . 4_454 H90 H13 3.1498 no . 2_655 H90 H24 3.5204 no . 4_454 H90 H93B 3.4726 no . 2_655 H93A C13 3.2722 no . . H93A C14 3.3428 no . . H93A H12 3.3561 no . 3_756 H93A H13 2.6231 no . . H93A H14 2.7892 no . . H93A H87 3.4116 no . 4_455 H93A H88 3.4969 no . 4_455 H93B C87 3.2747 no . 2_645 H93B C88 3.3048 no . 2_645 H93B C89 3.1596 no . 2_645 H93B C90 3.0026 no . 2_645 H93B C91 2.9528 no . 2_645 H93B C92 3.1015 no . 2_645 H93B H10 3.2237 no . 1_455 H93B H11 3.5972 no . 1_455 H93B H88 3.3729 no . 4_455 H93B H90 3.4726 no . 2_645 H93C O1 3.4352 no . . H93C O4 2.8059 no . . H93C C10 3.2573 no . 1_455 H93C C88 3.3438 no . 4_455 H93C H10 2.6584 no . 1_455 H93C H87 3.5021 no . 4_455 H93C H88 2.5331 no . 4_455 H94A O19 3.4457 no . . H94A C22 3.4735 no . . H94A C64 3.2651 no . 1_655 H94A C66 3.4097 no . 1_655 H94A C67 3.1711 no . 1_655 H94A C68 3.4111 no . 1_655 H94A C69 3.3493 no . 1_655 H94A C70 3.0138 no . 1_655 H94A C71 2.6889 no . 1_655 H94A C72 2.7711 no . 1_655 H94A C95 3.5352 no . . H94A H22 3.4264 no . . H94A H63A 3.5724 no . 1_655 H94A H70 3.5249 no . 1_655 H94B O8 3.5991 no . . H94B O19 3.3989 no . . H94B C22 3.5180 no . . H94B C23 3.5670 no . . H94B C95 3.3298 no . . H94B C96 3.1949 no . . H94B H56 2.8818 no . . H94B H77 3.5541 no . 4_555 H94B H78 3.4444 no . 4_555 H94B H96A 3.2300 no . . H94B H96B 2.3803 no . . H94C O10 3.1410 no . 4_555 H94C O21 2.7248 no . 4_555 H94C C70 3.4900 no . 1_655 H94C C77 2.9194 no . 4_555 H94C C78 3.2729 no . 4_555 H94C H56 2.8322 no . . H94C H57 2.8573 no . . H94C H63A 3.4283 no . 1_655 H94C H77 2.4168 no . 4_555 H94C H78 3.0757 no . 4_555 H96A O8 3.0436 no . . H96A C55 2.8082 no . . H96A C56 3.1219 no . . H96A C65 3.4331 no . . H96A C66 3.3463 no . . H96A C78 3.5489 no . 4_555 H96A H55 2.3691 no . . H96A H56 2.9673 no . . H96A H66 3.5110 no . . H96A H78 3.1255 no . 4_555 H96A H79 3.2373 no . 4_555 H96A H94B 3.2300 no . . H96B O8 3.4472 no . . H96B C23 3.2011 no . . H96B C24 2.8090 no . . H96B C25 3.3071 no . . H96B C78 3.5566 no . 4_555 H96B C94 3.3405 no . . H96B H17B 3.2223 no . . H96B H23 3.4111 no . . H96B H24 2.7897 no . . H96B H78 3.4593 no . 4_555 H96B H79 3.5896 no . 4_555 H96B H94B 2.3803 no . . H96C O24 3.1991 no . . H96C C24 3.2841 no . . H96C C65 3.5802 no . . H96C C66 2.9060 no . . H96C C67 3.4948 no . . H96C C72 3.2507 no . . H96C C79 3.3439 no . 4_555 H96C H6B 3.2596 no . . H96C H17B 2.8340 no . . H96C H24 2.7699 no . . H96C H66 2.7357 no . . H96C H67 3.3424 no . . H96C H79 2.9381 no . 4_555 _database_code_depnum_ccdc_archive 'CCDC 896808' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_General4 #TrackingRef '13327_web_deposit_cif_file_3_YujiMikata_1345169473.TQDACHCuCIF.cif' _audit_creation_date 2012-08-17 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== data_TQDACH-CuClO4-111124 #TrackingRef '13327_web_deposit_cif_file_3_YujiMikata_1345169473.TQDACHCuCIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C49 H54 Cl2 Cu N6 O11' _chemical_formula_moiety 'C49 H54 Cl2 Cu N6 O11' _chemical_formula_weight 1037.45 _chemical_melting_point ? _chemical_absolute_configuration ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21' _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2+Z 3 1/2+X,1/2-Y,+Z 4 -X,-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 18.493(5) _cell_length_b 12.269(3) _cell_length_c 20.647(5) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 4684.6(19) _cell_formula_units_Z 4 _cell_measurement_reflns_used 10594 _cell_measurement_theta_min 3.16 _cell_measurement_theta_max 27.54 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description unknown _exptl_crystal_colour blue _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.500 _exptl_crystal_size_min 0.300 _exptl_crystal_density_diffrn 1.471 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2164.00 _exptl_absorpt_coefficient_mu 0.649 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.533 _exptl_absorpt_correction_T_max 0.823 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 29566 _diffrn_reflns_av_R_equivalents 0.0356 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.977 _diffrn_measured_fraction_theta_full 0.977 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 26 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8944 _reflns_number_gt 8104 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0657 _refine_ls_wR_factor_ref 0.1832 _refine_ls_number_restraints 1 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 8944 _refine_ls_number_parameters 622 _refine_ls_goodness_of_fit_ref 1.079 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1036P)^2^+3.3628P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 1.510 _refine_diff_density_min -0.780 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 3557 Friedel Pairs' _refine_ls_abs_structure_Flack -0.007(17) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cu Cu 0.3201 1.2651 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.28287(3) 0.18077(4) 0.98479(3) 0.02717(14) Uani 1.0 4 d . . . Cl1 Cl 0.03359(6) 0.22436(10) 1.23149(6) 0.0334(3) Uani 1.0 4 d . . . Cl2 Cl 0.23380(13) 0.69871(14) 1.07466(8) 0.0651(5) Uani 1.0 4 d . . . O1 O 0.1082(3) 0.2184(5) 1.2481(3) 0.0653(15) Uani 1.0 4 d . . . O2 O 0.0235(3) 0.1710(4) 1.1712(3) 0.0594(13) Uani 1.0 4 d . . . O3 O 0.0109(3) 0.3360(4) 1.2265(3) 0.0526(11) Uani 1.0 4 d . . . O4 O -0.0070(4) 0.1736(5) 1.2800(3) 0.0769(17) Uani 1.0 4 d . . . O5 O 0.2484(6) 0.5904(4) 1.0868(3) 0.110(3) Uani 1.0 4 d . . . O6 O 0.2274(7) 0.7202(6) 1.0093(4) 0.137(4) Uani 1.0 4 d . . . O7 O 0.2856(11) 0.7593(13) 1.0948(11) 0.327(15) Uani 1.0 4 d . . . O8 O 0.1787(16) 0.7371(11) 1.1077(9) 0.329(16) Uani 1.0 4 d . . . O9 O 0.0587(3) 0.8900(5) 1.0722(4) 0.0810(17) Uani 1.0 4 d . . . O10 O 0.0329(8) 0.6819(9) 1.1419(5) 0.153(4) Uani 1.0 4 d . . . O11 O 0.1738(7) 0.4785(7) 1.2292(9) 0.230(9) Uani 1.0 4 d . . . N1 N 0.32645(19) 0.2599(4) 1.06290(19) 0.0275(8) Uani 1.0 4 d . . . N2 N 0.2258(2) 0.0935(4) 1.05151(19) 0.0265(8) Uani 1.0 4 d . . . N3 N 0.3287(3) 0.3115(4) 0.9403(3) 0.0323(9) Uani 1.0 4 d . . . N4 N 0.3918(2) 0.0840(4) 0.99496(18) 0.0301(8) Uani 1.0 4 d . . . N5 N 0.21960(19) 0.0875(4) 0.9232(2) 0.0278(9) Uani 1.0 4 d . . . N6 N 0.1515(2) 0.2965(4) 0.99705(19) 0.0301(9) Uani 1.0 4 d . . . C1 C 0.2901(3) 0.2179(4) 1.1234(3) 0.0285(9) Uani 1.0 4 d . . . C2 C 0.2692(3) 0.0985(4) 1.1121(3) 0.0285(9) Uani 1.0 4 d . . . C3 C 0.2322(3) 0.0473(4) 1.1711(3) 0.0325(10) Uani 1.0 4 d . . . C4 C 0.2778(3) 0.0633(5) 1.2320(3) 0.0386(11) Uani 1.0 4 d . . . C5 C 0.2934(4) 0.1831(5) 1.2431(3) 0.0409(13) Uani 1.0 4 d . . . C6 C 0.3342(3) 0.2304(5) 1.1855(3) 0.0360(11) Uani 1.0 4 d . . . C7 C 0.3098(3) 0.3749(4) 1.0491(3) 0.0324(10) Uani 1.0 4 d . . . C8 C 0.3286(3) 0.3988(4) 0.9799(3) 0.0345(10) Uani 1.0 4 d . . . C9 C 0.3480(3) 0.5032(5) 0.9574(3) 0.0427(13) Uani 1.0 4 d . . . C10 C 0.3672(3) 0.5183(6) 0.8965(3) 0.0463(14) Uani 1.0 4 d . . . C11 C 0.3981(4) 0.4351(6) 0.7890(4) 0.0544(16) Uani 1.0 4 d . . . C12 C 0.4046(4) 0.3455(8) 0.7521(4) 0.066(2) Uani 1.0 4 d . . . C13 C 0.3884(3) 0.2416(6) 0.7766(3) 0.0498(15) Uani 1.0 4 d . . . C14 C 0.3638(3) 0.2309(5) 0.8383(3) 0.0389(12) Uani 1.0 4 d . . . C15 C 0.3543(3) 0.3229(4) 0.8772(3) 0.0354(12) Uani 1.0 4 d . . . C16 C 0.3737(3) 0.4275(5) 0.8536(3) 0.0448(14) Uani 1.0 4 d . . . C17 C 0.4060(3) 0.2446(4) 1.0620(3) 0.0298(9) Uani 1.0 4 d . . . C18 C 0.4302(3) 0.1345(4) 1.0407(3) 0.0316(10) Uani 1.0 4 d . . . C19 C 0.4955(3) 0.0937(5) 1.0658(3) 0.0360(11) Uani 1.0 4 d . . . C20 C 0.5210(3) -0.0045(5) 1.0439(3) 0.0429(13) Uani 1.0 4 d . . . C21 C 0.5039(3) -0.1647(5) 0.9733(3) 0.0427(13) Uani 1.0 4 d . . . C22 C 0.4666(3) -0.2153(6) 0.9253(4) 0.0470(14) Uani 1.0 4 d . . . C23 C 0.4046(4) -0.1648(5) 0.8995(3) 0.0422(13) Uani 1.0 4 d . . . C24 C 0.3801(3) -0.0680(5) 0.9223(3) 0.0343(10) Uani 1.0 4 d . . . C25 C 0.4172(3) -0.0144(4) 0.9720(2) 0.0320(10) Uani 1.0 4 d . . . C26 C 0.4819(3) -0.0623(4) 0.9970(3) 0.0331(11) Uani 1.0 4 d . . . C27 C 0.2248(3) -0.0164(4) 1.0220(3) 0.0298(10) Uani 1.0 4 d . . . C28 C 0.2033(3) -0.0056(5) 0.9526(3) 0.0331(11) Uani 1.0 4 d . . . C29 C 0.1641(3) -0.0895(5) 0.9222(3) 0.0365(11) Uani 1.0 4 d . . . C30 C 0.1424(3) -0.0768(5) 0.8590(3) 0.0401(12) Uani 1.0 4 d . . . C31 C 0.1320(3) 0.0420(5) 0.7633(3) 0.0421(13) Uani 1.0 4 d . . . C32 C 0.1460(3) 0.1389(5) 0.7343(3) 0.0441(13) Uani 1.0 4 d . . . C33 C 0.1798(3) 0.2238(5) 0.7692(3) 0.0389(12) Uani 1.0 4 d . . . C34 C 0.2029(3) 0.2072(5) 0.8317(3) 0.0308(10) Uani 1.0 4 d . . . C35 C 0.1938(3) 0.1047(4) 0.8610(3) 0.0293(10) Uani 1.0 4 d . . . C36 C 0.1556(3) 0.0214(5) 0.8273(3) 0.0374(11) Uani 1.0 4 d . . . C37 C 0.1492(3) 0.1341(4) 1.0606(3) 0.0316(10) Uani 1.0 4 d . . . C38 C 0.1197(3) 0.2015(5) 1.0058(3) 0.0304(10) Uani 1.0 4 d . . . C39 C 0.0624(3) 0.1631(5) 0.9673(3) 0.0346(11) Uani 1.0 4 d . . . C40 C 0.0380(3) 0.2278(5) 0.9181(3) 0.0376(12) Uani 1.0 4 d . . . C41 C 0.0457(3) 0.4049(5) 0.8588(3) 0.0424(13) Uani 1.0 4 d . . . C42 C 0.0785(3) 0.5035(6) 0.8510(3) 0.0450(14) Uani 1.0 4 d . . . C43 C 0.1348(3) 0.5356(6) 0.8931(3) 0.0444(14) Uani 1.0 4 d . . . C44 C 0.1576(3) 0.4664(5) 0.9417(3) 0.0353(11) Uani 1.0 4 d . . . C45 C 0.1260(3) 0.3635(4) 0.9489(3) 0.0318(10) Uani 1.0 4 d . . . C46 C 0.0682(3) 0.3310(5) 0.9077(3) 0.0349(11) Uani 1.0 4 d . . . C47 C 0.1099(6) 0.5091(8) 1.1988(8) 0.120(5) Uani 1.0 4 d . . . C58 C -0.0124(4) 0.9133(7) 1.0841(4) 0.063(2) Uani 1.0 4 d . . . C66 C -0.0418(6) 0.6375(9) 1.1702(5) 0.085(3) Uani 1.0 4 d . . . H1 H 0.2443 0.2601 1.1292 0.0341 Uiso 1.0 4 calc R . . H2 H 0.3149 0.0570 1.1041 0.0342 Uiso 1.0 4 calc R . . H3 H 0.1841 0.0811 1.1774 0.0391 Uiso 1.0 4 calc R . . H4 H 0.2250 -0.0316 1.1634 0.0391 Uiso 1.0 4 calc R . . H5 H 0.2516 0.0333 1.2699 0.0463 Uiso 1.0 4 calc R . . H6 H 0.3239 0.0231 1.2275 0.0463 Uiso 1.0 4 calc R . . H7 H 0.3226 0.1920 1.2829 0.0491 Uiso 1.0 4 calc R . . H8 H 0.2473 0.2231 1.2491 0.0491 Uiso 1.0 4 calc R . . H9 H 0.3811 0.1924 1.1806 0.0432 Uiso 1.0 4 calc R . . H10 H 0.3441 0.3086 1.1933 0.0432 Uiso 1.0 4 calc R . . H11 H 0.3381 0.4227 1.0782 0.0389 Uiso 1.0 4 calc R . . H12 H 0.2578 0.3890 1.0567 0.0389 Uiso 1.0 4 calc R . . H13 H 0.3474 0.5633 0.9864 0.0512 Uiso 1.0 4 calc R . . H14 H 0.3767 0.5899 0.8811 0.0556 Uiso 1.0 4 calc R . . H15 H 0.4102 0.5044 0.7714 0.0653 Uiso 1.0 4 calc R . . H16 H 0.4204 0.3526 0.7085 0.0786 Uiso 1.0 4 calc R . . H17 H 0.3947 0.1790 0.7501 0.0598 Uiso 1.0 4 calc R . . H18 H 0.3530 0.1606 0.8550 0.0466 Uiso 1.0 4 calc R . . H19 H 0.4250 0.2584 1.1061 0.0357 Uiso 1.0 4 calc R . . H20 H 0.4274 0.2998 1.0328 0.0357 Uiso 1.0 4 calc R . . H21 H 0.5216 0.1337 1.0975 0.0433 Uiso 1.0 4 calc R . . H22 H 0.5649 -0.0333 1.0605 0.0514 Uiso 1.0 4 calc R . . H23 H 0.5455 -0.1988 0.9911 0.0512 Uiso 1.0 4 calc R . . H24 H 0.4821 -0.2840 0.9093 0.0564 Uiso 1.0 4 calc R . . H25 H 0.3792 -0.1996 0.8652 0.0506 Uiso 1.0 4 calc R . . H26 H 0.3376 -0.0364 0.9044 0.0411 Uiso 1.0 4 calc R . . H27 H 0.1899 -0.0635 1.0452 0.0358 Uiso 1.0 4 calc R . . H28 H 0.2733 -0.0500 1.0253 0.0358 Uiso 1.0 4 calc R . . H29 H 0.1528 -0.1544 0.9452 0.0438 Uiso 1.0 4 calc R . . H30 H 0.1186 -0.1346 0.8370 0.0481 Uiso 1.0 4 calc R . . H31 H 0.1060 -0.0126 0.7404 0.0506 Uiso 1.0 4 calc R . . H32 H 0.1331 0.1497 0.6903 0.0529 Uiso 1.0 4 calc R . . H33 H 0.1866 0.2929 0.7493 0.0466 Uiso 1.0 4 calc R . . H34 H 0.2249 0.2651 0.8551 0.0369 Uiso 1.0 4 calc R . . H35 H 0.1172 0.0703 1.0669 0.0379 Uiso 1.0 4 calc R . . H36 H 0.1474 0.1781 1.1007 0.0379 Uiso 1.0 4 calc R . . H37 H 0.0411 0.0939 0.9754 0.0415 Uiso 1.0 4 calc R . . H38 H 0.0003 0.2026 0.8907 0.0451 Uiso 1.0 4 calc R . . H39 H 0.0069 0.3853 0.8309 0.0509 Uiso 1.0 4 calc R . . H40 H 0.0634 0.5508 0.8171 0.0540 Uiso 1.0 4 calc R . . H41 H 0.1571 0.6049 0.8879 0.0532 Uiso 1.0 4 calc R . . H42 H 0.1949 0.4888 0.9704 0.0423 Uiso 1.0 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 0.0226(3) 0.0299(3) 0.0289(3) -0.00248(18) -0.0040(3) 0.0025(3) Cl1 0.0293(6) 0.0421(7) 0.0289(6) 0.0011(5) 0.0009(5) -0.0015(5) Cl2 0.1124(16) 0.0410(8) 0.0420(8) 0.0011(9) -0.0104(9) 0.0007(6) O1 0.031(2) 0.085(4) 0.079(4) 0.005(3) -0.014(3) -0.029(3) O2 0.066(3) 0.069(4) 0.043(3) 0.017(3) -0.017(3) -0.026(2) O3 0.050(3) 0.043(3) 0.064(3) 0.0060(19) 0.001(3) -0.004(2) O4 0.080(4) 0.084(5) 0.066(4) -0.007(3) 0.025(3) 0.033(3) O5 0.232(9) 0.029(3) 0.068(4) 0.041(4) 0.013(5) 0.010(3) O6 0.301(13) 0.053(4) 0.057(4) 0.054(6) -0.047(6) -0.001(3) O7 0.36(3) 0.225(15) 0.39(3) -0.169(16) -0.32(3) 0.206(17) O8 0.64(4) 0.113(9) 0.228(16) 0.191(17) 0.24(3) 0.062(10) O9 0.055(3) 0.080(4) 0.108(5) -0.003(3) 0.010(4) -0.005(4) O10 0.223(13) 0.137(9) 0.099(7) 0.035(8) -0.006(8) -0.001(6) O11 0.162(9) 0.068(5) 0.46(3) 0.004(6) -0.188(13) -0.019(9) N1 0.0247(18) 0.027(2) 0.0312(19) 0.0006(15) -0.0030(15) -0.0010(15) N2 0.0220(18) 0.031(2) 0.0269(19) 0.0001(15) -0.0014(14) -0.0006(16) N3 0.024(2) 0.034(3) 0.039(3) -0.0060(15) -0.0075(17) 0.0114(17) N4 0.0282(18) 0.039(2) 0.0229(19) 0.0004(15) 0.0004(15) 0.0004(15) N5 0.0223(19) 0.034(3) 0.027(2) -0.0001(15) -0.0012(14) -0.0010(17) N6 0.0244(17) 0.0313(19) 0.035(3) 0.0009(15) -0.0032(16) 0.0023(16) C1 0.021(2) 0.032(3) 0.032(3) 0.0003(17) -0.0024(17) 0.0002(18) C2 0.025(2) 0.033(3) 0.028(3) 0.0029(17) -0.0047(18) 0.0012(18) C3 0.031(3) 0.030(3) 0.036(3) 0.0006(19) 0.001(2) 0.0038(19) C4 0.042(3) 0.039(3) 0.035(3) -0.001(2) -0.005(3) 0.005(2) C5 0.046(3) 0.050(4) 0.027(3) 0.003(3) -0.004(3) -0.002(2) C6 0.039(3) 0.037(3) 0.032(3) -0.004(2) -0.006(2) 0.0008(19) C7 0.031(3) 0.021(3) 0.045(3) 0.0011(18) -0.009(2) 0.0044(18) C8 0.024(2) 0.032(3) 0.047(3) -0.0035(17) -0.008(3) 0.012(3) C9 0.036(3) 0.030(3) 0.061(4) -0.005(2) -0.011(3) 0.011(3) C10 0.032(3) 0.049(4) 0.058(4) -0.008(3) -0.011(3) 0.018(3) C11 0.047(4) 0.059(4) 0.057(4) -0.010(3) 0.004(3) 0.025(4) C12 0.046(4) 0.099(6) 0.051(4) -0.011(4) 0.005(3) 0.034(4) C13 0.031(3) 0.075(5) 0.043(3) -0.005(3) -0.004(3) 0.013(3) C14 0.024(3) 0.055(4) 0.038(3) -0.004(2) -0.004(2) 0.012(3) C15 0.023(3) 0.041(3) 0.042(3) -0.0041(18) -0.003(2) 0.017(2) C16 0.031(3) 0.050(4) 0.053(4) -0.008(3) -0.009(3) 0.023(3) C17 0.022(2) 0.029(3) 0.038(3) -0.0037(17) -0.0039(19) -0.0011(18) C18 0.026(3) 0.037(3) 0.032(3) 0.0052(19) -0.0016(18) -0.0030(19) C19 0.025(3) 0.049(3) 0.034(3) 0.008(2) -0.0007(19) -0.007(2) C20 0.034(3) 0.057(4) 0.038(3) 0.012(3) -0.004(3) 0.001(3) C21 0.044(3) 0.040(3) 0.044(4) 0.005(3) 0.005(3) -0.002(3) C22 0.042(4) 0.046(4) 0.053(4) 0.007(3) 0.006(3) -0.017(3) C23 0.040(3) 0.044(3) 0.042(3) -0.005(3) 0.002(3) -0.015(3) C24 0.025(3) 0.042(3) 0.035(3) -0.0023(19) 0.0024(19) -0.008(2) C25 0.027(2) 0.039(3) 0.030(3) 0.0001(18) 0.0066(17) -0.0037(18) C26 0.031(3) 0.037(3) 0.031(3) 0.0072(19) 0.0039(19) -0.0023(18) C27 0.031(3) 0.025(3) 0.034(3) -0.0022(18) -0.0013(18) 0.0014(18) C28 0.027(3) 0.034(3) 0.038(3) 0.0004(19) -0.001(2) 0.000(2) C29 0.032(3) 0.038(3) 0.040(3) 0.000(2) -0.005(2) -0.005(2) C30 0.033(3) 0.039(3) 0.048(3) -0.000(2) -0.008(3) -0.008(3) C31 0.040(3) 0.052(4) 0.035(3) 0.002(3) -0.011(3) -0.006(3) C32 0.043(3) 0.055(4) 0.034(3) 0.001(3) -0.011(3) -0.003(3) C33 0.030(3) 0.049(4) 0.037(3) 0.000(3) -0.005(2) 0.011(3) C34 0.025(3) 0.034(3) 0.033(3) -0.0020(19) -0.0013(19) 0.0027(19) C35 0.019(2) 0.037(3) 0.032(3) 0.0013(17) -0.0010(17) -0.0004(19) C36 0.032(3) 0.044(3) 0.036(3) 0.006(2) -0.005(2) -0.012(3) C37 0.022(2) 0.035(3) 0.038(3) 0.0028(18) 0.0016(19) 0.0026(19) C38 0.021(2) 0.033(3) 0.037(3) 0.0040(18) 0.0006(18) -0.0011(18) C39 0.019(2) 0.043(3) 0.042(3) 0.0002(19) -0.0033(18) -0.004(2) C40 0.020(3) 0.050(4) 0.042(3) 0.003(2) -0.0013(19) -0.003(3) C41 0.034(3) 0.060(4) 0.033(3) 0.007(3) 0.003(2) 0.009(3) C42 0.035(3) 0.066(4) 0.034(3) 0.009(3) 0.001(3) 0.020(3) C43 0.033(3) 0.054(4) 0.046(3) -0.001(3) 0.001(3) 0.020(3) C44 0.028(3) 0.040(3) 0.038(3) 0.002(2) -0.0020(19) 0.007(2) C45 0.022(2) 0.037(3) 0.037(3) 0.0053(19) -0.0020(19) 0.0051(19) C46 0.022(3) 0.048(3) 0.034(3) 0.0037(19) -0.0014(19) 0.003(2) C47 0.095(7) 0.054(6) 0.211(15) 0.002(5) -0.070(9) -0.003(7) C58 0.032(3) 0.086(6) 0.072(5) -0.002(3) 0.000(3) 0.017(4) C66 0.111(8) 0.089(7) 0.056(5) 0.024(6) 0.007(5) -0.015(5) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2006)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Cu1 N1 2.047(4) yes . . Cu1 N2 2.039(4) yes . . Cu1 N3 2.033(5) yes . . Cu1 N4 2.347(4) yes . . Cu1 N5 2.072(5) yes . . Cl1 O1 1.424(5) yes . . Cl1 O2 1.420(5) yes . . Cl1 O3 1.436(5) yes . . Cl1 O4 1.398(6) yes . . Cl2 O5 1.379(6) yes . . Cl2 O6 1.381(7) yes . . Cl2 O7 1.28(2) yes . . Cl2 O8 1.31(3) yes . . O9 C58 1.366(9) yes . . O10 C66 1.596(17) yes . . O11 C47 1.389(18) yes . . N1 C1 1.509(7) yes . . N1 C7 1.472(7) yes . . N1 C17 1.482(6) yes . . N2 C2 1.487(6) yes . . N2 C27 1.479(7) yes . . N2 C37 1.512(6) yes . . N3 C8 1.346(7) yes . . N3 C15 1.393(7) yes . . N4 C18 1.335(7) yes . . N4 C25 1.379(7) yes . . N5 C28 1.329(7) yes . . N5 C35 1.386(7) yes . . N6 C38 1.318(7) yes . . N6 C45 1.373(7) yes . . C1 C2 1.534(7) yes . . C1 C6 1.527(7) yes . . C2 C3 1.532(7) yes . . C3 C4 1.527(8) yes . . C4 C5 1.516(8) yes . . C5 C6 1.523(8) yes . . C7 C8 1.500(8) yes . . C8 C9 1.409(8) yes . . C9 C10 1.319(9) yes . . C10 C16 1.429(9) yes . . C11 C12 1.343(12) yes . . C11 C16 1.411(10) yes . . C12 C13 1.403(12) yes . . C13 C14 1.360(9) yes . . C14 C15 1.397(8) yes . . C15 C16 1.419(8) yes . . C17 C18 1.490(7) yes . . C18 C19 1.405(7) yes . . C19 C20 1.370(9) yes . . C20 C26 1.402(8) yes . . C21 C22 1.358(9) yes . . C21 C26 1.408(8) yes . . C22 C23 1.407(9) yes . . C23 C24 1.355(8) yes . . C24 C25 1.400(7) yes . . C25 C26 1.429(7) yes . . C27 C28 1.493(8) yes . . C28 C29 1.406(8) yes . . C29 C30 1.376(8) yes . . C30 C36 1.393(8) yes . . C31 C32 1.355(9) yes . . C31 C36 1.415(8) yes . . C32 C33 1.412(9) yes . . C33 C34 1.375(8) yes . . C34 C35 1.407(8) yes . . C35 C36 1.424(8) yes . . C37 C38 1.505(7) yes . . C38 C39 1.406(7) yes . . C39 C40 1.366(8) yes . . C40 C46 1.400(8) yes . . C41 C42 1.363(9) yes . . C41 C46 1.420(8) yes . . C42 C43 1.413(8) yes . . C43 C44 1.381(9) yes . . C44 C45 1.398(8) yes . . C45 C46 1.423(7) yes . . C1 H1 1.000 no . . C2 H2 1.000 no . . C3 H3 0.990 no . . C3 H4 0.990 no . . C4 H5 0.990 no . . C4 H6 0.990 no . . C5 H7 0.990 no . . C5 H8 0.990 no . . C6 H9 0.990 no . . C6 H10 0.990 no . . C7 H11 0.990 no . . C7 H12 0.990 no . . C9 H13 0.950 no . . C10 H14 0.950 no . . C11 H15 0.950 no . . C12 H16 0.950 no . . C13 H17 0.950 no . . C14 H18 0.950 no . . C17 H19 0.990 no . . C17 H20 0.990 no . . C19 H21 0.950 no . . C20 H22 0.950 no . . C21 H23 0.950 no . . C22 H24 0.950 no . . C23 H25 0.950 no . . C24 H26 0.950 no . . C27 H27 0.990 no . . C27 H28 0.990 no . . C29 H29 0.950 no . . C30 H30 0.950 no . . C31 H31 0.950 no . . C32 H32 0.950 no . . C33 H33 0.950 no . . C34 H34 0.950 no . . C37 H35 0.990 no . . C37 H36 0.990 no . . C39 H37 0.950 no . . C40 H38 0.950 no . . C41 H39 0.950 no . . C42 H40 0.950 no . . C43 H41 0.950 no . . C44 H42 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 N1 Cu1 N2 85.44(16) yes . . . N1 Cu1 N3 79.50(17) yes . . . N1 Cu1 N4 80.30(14) yes . . . N1 Cu1 N5 165.27(16) yes . . . N2 Cu1 N3 159.22(17) yes . . . N2 Cu1 N4 96.80(15) yes . . . N2 Cu1 N5 80.34(17) yes . . . N3 Cu1 N4 94.69(16) yes . . . N3 Cu1 N5 113.20(18) yes . . . N4 Cu1 N5 105.08(15) yes . . . O1 Cl1 O2 108.4(4) yes . . . O1 Cl1 O3 110.5(3) yes . . . O1 Cl1 O4 109.0(4) yes . . . O2 Cl1 O3 109.8(3) yes . . . O2 Cl1 O4 110.6(4) yes . . . O3 Cl1 O4 108.7(4) yes . . . O5 Cl2 O6 112.2(4) yes . . . O5 Cl2 O7 110.7(9) yes . . . O5 Cl2 O8 113.8(7) yes . . . O6 Cl2 O7 105.7(11) yes . . . O6 Cl2 O8 111.9(10) yes . . . O7 Cl2 O8 101.7(13) yes . . . Cu1 N1 C1 108.4(3) yes . . . Cu1 N1 C7 102.7(3) yes . . . Cu1 N1 C17 108.7(3) yes . . . C1 N1 C7 113.2(4) yes . . . C1 N1 C17 114.2(4) yes . . . C7 N1 C17 109.0(4) yes . . . Cu1 N2 C2 105.5(3) yes . . . Cu1 N2 C27 101.9(3) yes . . . Cu1 N2 C37 113.3(3) yes . . . C2 N2 C27 112.9(4) yes . . . C2 N2 C37 112.8(4) yes . . . C27 N2 C37 109.9(4) yes . . . Cu1 N3 C8 110.7(4) yes . . . Cu1 N3 C15 130.0(4) yes . . . C8 N3 C15 119.2(5) yes . . . Cu1 N4 C18 106.6(3) yes . . . Cu1 N4 C25 134.8(3) yes . . . C18 N4 C25 117.9(4) yes . . . Cu1 N5 C28 108.8(4) yes . . . Cu1 N5 C35 132.8(4) yes . . . C28 N5 C35 118.4(5) yes . . . C38 N6 C45 118.4(4) yes . . . N1 C1 C2 108.2(4) yes . . . N1 C1 C6 115.0(4) yes . . . C2 C1 C6 111.0(4) yes . . . N2 C2 C1 107.7(4) yes . . . N2 C2 C3 114.3(4) yes . . . C1 C2 C3 112.5(4) yes . . . C2 C3 C4 110.9(4) yes . . . C3 C4 C5 110.8(5) yes . . . C4 C5 C6 110.2(5) yes . . . C1 C6 C5 110.7(5) yes . . . N1 C7 C8 108.9(4) yes . . . N3 C8 C7 115.0(5) yes . . . N3 C8 C9 121.5(6) yes . . . C7 C8 C9 123.4(5) yes . . . C8 C9 C10 120.7(6) yes . . . C9 C10 C16 120.3(6) yes . . . C12 C11 C16 120.7(7) yes . . . C11 C12 C13 121.3(7) yes . . . C12 C13 C14 119.8(7) yes . . . C13 C14 C15 120.2(6) yes . . . N3 C15 C14 120.0(5) yes . . . N3 C15 C16 119.9(5) yes . . . C14 C15 C16 120.1(6) yes . . . C10 C16 C11 124.1(6) yes . . . C10 C16 C15 118.1(6) yes . . . C11 C16 C15 117.8(6) yes . . . N1 C17 C18 114.6(4) yes . . . N4 C18 C17 118.0(5) yes . . . N4 C18 C19 123.5(5) yes . . . C17 C18 C19 118.2(5) yes . . . C18 C19 C20 119.2(5) yes . . . C19 C20 C26 119.7(5) yes . . . C22 C21 C26 120.9(6) yes . . . C21 C22 C23 119.3(6) yes . . . C22 C23 C24 121.8(6) yes . . . C23 C24 C25 120.2(5) yes . . . N4 C25 C24 119.8(5) yes . . . N4 C25 C26 121.4(5) yes . . . C24 C25 C26 118.8(5) yes . . . C20 C26 C21 122.9(5) yes . . . C20 C26 C25 118.2(5) yes . . . C21 C26 C25 118.9(5) yes . . . N2 C27 C28 108.5(4) yes . . . N5 C28 C27 117.0(5) yes . . . N5 C28 C29 122.8(5) yes . . . C27 C28 C29 120.1(5) yes . . . C28 C29 C30 119.4(5) yes . . . C29 C30 C36 119.5(6) yes . . . C32 C31 C36 120.6(6) yes . . . C31 C32 C33 120.5(6) yes . . . C32 C33 C34 120.4(6) yes . . . C33 C34 C35 119.9(5) yes . . . N5 C35 C34 119.5(5) yes . . . N5 C35 C36 121.0(5) yes . . . C34 C35 C36 119.4(5) yes . . . C30 C36 C31 122.6(6) yes . . . C30 C36 C35 118.6(5) yes . . . C31 C36 C35 118.8(5) yes . . . N2 C37 C38 115.3(4) yes . . . N6 C38 C37 115.3(4) yes . . . N6 C38 C39 123.7(5) yes . . . C37 C38 C39 121.0(5) yes . . . C38 C39 C40 118.3(5) yes . . . C39 C40 C46 120.6(5) yes . . . C42 C41 C46 121.4(5) yes . . . C41 C42 C43 120.2(6) yes . . . C42 C43 C44 120.0(6) yes . . . C43 C44 C45 120.4(5) yes . . . N6 C45 C44 118.3(5) yes . . . N6 C45 C46 121.5(5) yes . . . C44 C45 C46 120.2(5) yes . . . C40 C46 C41 124.7(5) yes . . . C40 C46 C45 117.4(5) yes . . . C41 C46 C45 117.8(5) yes . . . N1 C1 H1 107.423 no . . . C2 C1 H1 107.425 no . . . C6 C1 H1 107.422 no . . . N2 C2 H2 107.348 no . . . C1 C2 H2 107.360 no . . . C3 C2 H2 107.359 no . . . C2 C3 H3 109.469 no . . . C2 C3 H4 109.465 no . . . C4 C3 H3 109.464 no . . . C4 C3 H4 109.457 no . . . H3 C3 H4 108.060 no . . . C3 C4 H5 109.484 no . . . C3 C4 H6 109.492 no . . . C5 C4 H5 109.496 no . . . C5 C4 H6 109.494 no . . . H5 C4 H6 108.069 no . . . C4 C5 H7 109.613 no . . . C4 C5 H8 109.609 no . . . C6 C5 H7 109.611 no . . . C6 C5 H8 109.607 no . . . H7 C5 H8 108.141 no . . . C1 C6 H9 109.514 no . . . C1 C6 H10 109.512 no . . . C5 C6 H9 109.510 no . . . C5 C6 H10 109.508 no . . . H9 C6 H10 108.073 no . . . N1 C7 H11 109.910 no . . . N1 C7 H12 109.910 no . . . C8 C7 H11 109.896 no . . . C8 C7 H12 109.905 no . . . H11 C7 H12 108.310 no . . . C8 C9 H13 119.661 no . . . C10 C9 H13 119.668 no . . . C9 C10 H14 119.865 no . . . C16 C10 H14 119.866 no . . . C12 C11 H15 119.659 no . . . C16 C11 H15 119.653 no . . . C11 C12 H16 119.327 no . . . C13 C12 H16 119.326 no . . . C12 C13 H17 120.100 no . . . C14 C13 H17 120.098 no . . . C13 C14 H18 119.907 no . . . C15 C14 H18 119.896 no . . . N1 C17 H19 108.612 no . . . N1 C17 H20 108.599 no . . . C18 C17 H19 108.609 no . . . C18 C17 H20 108.604 no . . . H19 C17 H20 107.571 no . . . C18 C19 H21 120.416 no . . . C20 C19 H21 120.424 no . . . C19 C20 H22 120.139 no . . . C26 C20 H22 120.140 no . . . C22 C21 H23 119.529 no . . . C26 C21 H23 119.528 no . . . C21 C22 H24 120.342 no . . . C23 C22 H24 120.346 no . . . C22 C23 H25 119.119 no . . . C24 C23 H25 119.122 no . . . C23 C24 H26 119.913 no . . . C25 C24 H26 119.916 no . . . N2 C27 H27 109.993 no . . . N2 C27 H28 109.986 no . . . C28 C27 H27 109.985 no . . . C28 C27 H28 109.995 no . . . H27 C27 H28 108.366 no . . . C28 C29 H29 120.292 no . . . C30 C29 H29 120.269 no . . . C29 C30 H30 120.247 no . . . C36 C30 H30 120.247 no . . . C32 C31 H31 119.703 no . . . C36 C31 H31 119.703 no . . . C31 C32 H32 119.747 no . . . C33 C32 H32 119.751 no . . . C32 C33 H33 119.784 no . . . C34 C33 H33 119.770 no . . . C33 C34 H34 120.024 no . . . C35 C34 H34 120.038 no . . . N2 C37 H35 108.442 no . . . N2 C37 H36 108.443 no . . . C38 C37 H35 108.442 no . . . C38 C37 H36 108.445 no . . . H35 C37 H36 107.494 no . . . C38 C39 H37 120.846 no . . . C40 C39 H37 120.853 no . . . C39 C40 H38 119.714 no . . . C46 C40 H38 119.723 no . . . C42 C41 H39 119.314 no . . . C46 C41 H39 119.318 no . . . C41 C42 H40 119.903 no . . . C43 C42 H40 119.906 no . . . C42 C43 H41 119.972 no . . . C44 C43 H41 119.986 no . . . C43 C44 H42 119.815 no . . . C45 C44 H42 119.826 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N1 Cu1 N2 C2 -24.7(3) no . . . . N1 Cu1 N2 C27 -142.8(2) no . . . . N1 Cu1 N2 C37 99.2(3) no . . . . N2 Cu1 N1 C1 -3.9(2) no . . . . N2 Cu1 N1 C7 -123.9(2) no . . . . N2 Cu1 N1 C17 120.7(3) no . . . . N1 Cu1 N3 C8 -30.9(3) no . . . . N1 Cu1 N3 C15 153.3(4) no . . . . N3 Cu1 N1 C1 161.7(3) no . . . . N3 Cu1 N1 C7 41.7(2) no . . . . N3 Cu1 N1 C17 -73.7(3) no . . . . N1 Cu1 N4 C18 -6.3(3) no . . . . N1 Cu1 N4 C25 163.2(4) no . . . . N4 Cu1 N1 C1 -101.6(3) no . . . . N4 Cu1 N1 C7 138.3(2) no . . . . N4 Cu1 N1 C17 22.9(2) no . . . . N2 Cu1 N3 C8 13.3(7) no . . . . N2 Cu1 N3 C15 -162.5(4) no . . . . N3 Cu1 N2 C2 -68.2(6) no . . . . N3 Cu1 N2 C27 173.7(4) no . . . . N3 Cu1 N2 C37 55.7(6) no . . . . N2 Cu1 N4 C18 -90.5(3) no . . . . N2 Cu1 N4 C25 79.0(4) no . . . . N4 Cu1 N2 C2 54.9(3) no . . . . N4 Cu1 N2 C27 -63.2(2) no . . . . N4 Cu1 N2 C37 178.8(3) no . . . . N2 Cu1 N5 C28 -28.1(3) no . . . . N2 Cu1 N5 C35 152.4(4) no . . . . N5 Cu1 N2 C2 159.2(3) no . . . . N5 Cu1 N2 C27 41.0(2) no . . . . N5 Cu1 N2 C37 -77.0(3) no . . . . N3 Cu1 N4 C18 72.2(3) no . . . . N3 Cu1 N4 C25 -118.4(4) no . . . . N4 Cu1 N3 C8 -110.1(3) no . . . . N4 Cu1 N3 C15 74.1(4) no . . . . N3 Cu1 N5 C28 168.4(2) no . . . . N3 Cu1 N5 C35 -11.1(4) no . . . . N5 Cu1 N3 C8 141.3(3) no . . . . N5 Cu1 N3 C15 -34.5(4) no . . . . N4 Cu1 N5 C28 66.4(3) no . . . . N4 Cu1 N5 C35 -113.1(4) no . . . . N5 Cu1 N4 C18 -172.2(3) no . . . . N5 Cu1 N4 C25 -2.8(4) no . . . . Cu1 N1 C1 C2 31.3(4) no . . . . Cu1 N1 C1 C6 156.1(3) no . . . . Cu1 N1 C7 C8 -46.3(4) no . . . . Cu1 N1 C17 C18 -38.1(5) no . . . . C1 N1 C7 C8 -162.9(3) no . . . . C7 N1 C1 C2 144.5(4) no . . . . C7 N1 C1 C6 -90.7(5) no . . . . C1 N1 C17 C18 83.0(5) no . . . . C17 N1 C1 C2 -90.0(4) no . . . . C17 N1 C1 C6 34.8(5) no . . . . C7 N1 C17 C18 -149.3(4) no . . . . C17 N1 C7 C8 68.9(5) no . . . . Cu1 N2 C2 C1 48.4(4) no . . . . Cu1 N2 C2 C3 174.1(3) no . . . . Cu1 N2 C27 C28 -47.8(4) no . . . . Cu1 N2 C37 C38 20.4(5) no . . . . C2 N2 C27 C28 -160.5(4) no . . . . C27 N2 C2 C1 158.9(4) no . . . . C27 N2 C2 C3 -75.4(5) no . . . . C2 N2 C37 C38 140.2(4) no . . . . C37 N2 C2 C1 -75.8(5) no . . . . C37 N2 C2 C3 49.9(5) no . . . . C27 N2 C37 C38 -92.9(5) no . . . . C37 N2 C27 C28 72.6(5) no . . . . Cu1 N3 C8 C7 11.8(5) no . . . . Cu1 N3 C8 C9 -171.0(3) no . . . . Cu1 N3 C15 C14 -12.9(7) no . . . . Cu1 N3 C15 C16 169.9(3) no . . . . C8 N3 C15 C14 171.6(4) no . . . . C8 N3 C15 C16 -5.6(7) no . . . . C15 N3 C8 C7 -171.9(4) no . . . . C15 N3 C8 C9 5.3(7) no . . . . Cu1 N4 C18 C17 -13.0(5) no . . . . Cu1 N4 C18 C19 172.6(4) no . . . . Cu1 N4 C25 C24 14.0(7) no . . . . Cu1 N4 C25 C26 -167.5(3) no . . . . C18 N4 C25 C24 -177.5(4) no . . . . C18 N4 C25 C26 1.1(7) no . . . . C25 N4 C18 C17 175.5(4) no . . . . C25 N4 C18 C19 1.1(7) no . . . . Cu1 N5 C28 C27 7.1(5) no . . . . Cu1 N5 C28 C29 -176.4(4) no . . . . Cu1 N5 C35 C34 -8.0(7) no . . . . Cu1 N5 C35 C36 174.7(3) no . . . . C28 N5 C35 C34 172.5(4) no . . . . C28 N5 C35 C36 -4.8(6) no . . . . C35 N5 C28 C27 -173.3(4) no . . . . C35 N5 C28 C29 3.2(7) no . . . . C38 N6 C45 C44 177.0(4) no . . . . C38 N6 C45 C46 -1.9(7) no . . . . C45 N6 C38 C37 -178.4(4) no . . . . C45 N6 C38 C39 2.0(7) no . . . . N1 C1 C2 N2 -53.7(4) no . . . . N1 C1 C2 C3 179.5(3) no . . . . N1 C1 C6 C5 -178.6(4) no . . . . C2 C1 C6 C5 -55.3(5) no . . . . C6 C1 C2 N2 179.2(4) no . . . . C6 C1 C2 C3 52.4(5) no . . . . N2 C2 C3 C4 -175.7(4) no . . . . C1 C2 C3 C4 -52.6(5) no . . . . C2 C3 C4 C5 56.0(5) no . . . . C3 C4 C5 C6 -59.7(6) no . . . . C4 C5 C6 C1 59.3(6) no . . . . N1 C7 C8 N3 24.2(5) no . . . . N1 C7 C8 C9 -152.9(4) no . . . . N3 C8 C9 C10 -0.1(8) no . . . . C7 C8 C9 C10 176.9(4) no . . . . C8 C9 C10 C16 -4.7(8) no . . . . C9 C10 C16 C11 -175.8(5) no . . . . C9 C10 C16 C15 4.2(8) no . . . . C12 C11 C16 C10 178.2(6) no . . . . C12 C11 C16 C15 -1.8(9) no . . . . C16 C11 C12 C13 -1.0(10) no . . . . C11 C12 C13 C14 1.9(10) no . . . . C12 C13 C14 C15 0.2(8) no . . . . C13 C14 C15 N3 179.7(5) no . . . . C13 C14 C15 C16 -3.1(8) no . . . . N3 C15 C16 C10 1.0(7) no . . . . N3 C15 C16 C11 -179.0(4) no . . . . C14 C15 C16 C10 -176.2(5) no . . . . C14 C15 C16 C11 3.8(8) no . . . . N1 C17 C18 N4 35.1(6) no . . . . N1 C17 C18 C19 -150.2(4) no . . . . N4 C18 C19 C20 -1.8(8) no . . . . C17 C18 C19 C20 -176.1(4) no . . . . C18 C19 C20 C26 0.2(8) no . . . . C19 C20 C26 C21 -178.6(5) no . . . . C19 C20 C26 C25 1.8(8) no . . . . C22 C21 C26 C20 -176.4(5) no . . . . C22 C21 C26 C25 3.1(8) no . . . . C26 C21 C22 C23 -0.6(9) no . . . . C21 C22 C23 C24 -1.5(9) no . . . . C22 C23 C24 C25 1.0(9) no . . . . C23 C24 C25 N4 -179.9(5) no . . . . C23 C24 C25 C26 1.5(7) no . . . . N4 C25 C26 C20 -2.5(7) no . . . . N4 C25 C26 C21 177.9(4) no . . . . C24 C25 C26 C20 176.0(4) no . . . . C24 C25 C26 C21 -3.6(7) no . . . . N2 C27 C28 N5 28.4(6) no . . . . N2 C27 C28 C29 -148.2(4) no . . . . N5 C28 C29 C30 1.2(8) no . . . . C27 C28 C29 C30 177.6(4) no . . . . C28 C29 C30 C36 -4.0(8) no . . . . C29 C30 C36 C31 -177.2(5) no . . . . C29 C30 C36 C35 2.3(8) no . . . . C32 C31 C36 C30 -180.0(5) no . . . . C32 C31 C36 C35 0.5(8) no . . . . C36 C31 C32 C33 -4.7(8) no . . . . C31 C32 C33 C34 4.0(8) no . . . . C32 C33 C34 C35 0.9(8) no . . . . C33 C34 C35 N5 177.6(4) no . . . . C33 C34 C35 C36 -5.0(7) no . . . . N5 C35 C36 C30 2.1(7) no . . . . N5 C35 C36 C31 -178.4(4) no . . . . C34 C35 C36 C30 -175.2(4) no . . . . C34 C35 C36 C31 4.3(7) no . . . . N2 C37 C38 N6 -66.5(6) no . . . . N2 C37 C38 C39 113.2(5) no . . . . N6 C38 C39 C40 -0.1(7) no . . . . C37 C38 C39 C40 -179.7(4) no . . . . C38 C39 C40 C46 -1.9(7) no . . . . C39 C40 C46 C41 -178.6(5) no . . . . C39 C40 C46 C45 1.8(8) no . . . . C42 C41 C46 C40 -179.0(5) no . . . . C42 C41 C46 C45 0.6(8) no . . . . C46 C41 C42 C43 -1.9(9) no . . . . C41 C42 C43 C44 1.0(9) no . . . . C42 C43 C44 C45 1.2(8) no . . . . C43 C44 C45 N6 178.6(5) no . . . . C43 C44 C45 C46 -2.4(8) no . . . . N6 C45 C46 C40 0.1(7) no . . . . N6 C45 C46 C41 -179.5(4) no . . . . C44 C45 C46 C40 -178.9(5) no . . . . C44 C45 C46 C41 1.6(7) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Cu1 N6 2.826(4) no . . Cu1 C14 3.430(6) no . . Cu1 C34 3.505(6) no . . Cu1 C38 3.060(5) no . . N1 N6 3.539(6) no . . N2 N6 3.059(6) no . . N2 C39 3.589(6) no . . N3 N6 3.485(6) no . . N3 C10 2.786(8) no . . N3 C17 3.005(7) no . . N3 C18 3.541(7) no . . N3 C34 3.476(7) no . . N4 C2 3.319(6) no . . N4 C20 2.812(7) no . . N4 C27 3.371(7) no . . N5 N6 3.238(6) no . . N5 C24 3.528(7) no . . N5 C30 2.804(7) no . . N5 C37 3.173(7) no . . N5 C38 2.877(7) no . . N5 C39 3.185(6) no . . N6 C7 3.264(7) no . . N6 C8 3.525(6) no . . N6 C40 2.787(7) no . . C1 C4 2.946(8) no . . C1 C18 3.267(7) no . . C1 C37 3.086(7) no . . C2 C5 2.933(8) no . . C2 C17 3.268(7) no . . C2 C18 3.352(7) no . . C3 C6 2.948(8) no . . C3 C27 3.177(8) no . . C3 C37 2.948(7) no . . C6 C7 3.358(8) no . . C6 C17 2.880(7) no . . C8 C16 2.760(9) no . . C8 C17 2.916(7) no . . C8 C44 3.362(7) no . . C9 C15 2.765(8) no . . C9 C44 3.566(8) no . . C11 C14 2.778(10) no . . C12 C15 2.760(10) no . . C13 C16 2.794(10) no . . C14 C34 2.993(7) no . . C14 C35 3.536(7) no . . C15 C34 3.277(7) no . . C18 C26 2.750(7) no . . C19 C25 2.757(7) no . . C21 C24 2.786(8) no . . C22 C25 2.800(8) no . . C23 C26 2.771(8) no . . C24 C27 3.590(7) no . . C24 C28 3.415(7) no . . C27 C38 3.323(7) no . . C28 C36 2.754(8) no . . C28 C37 2.985(8) no . . C28 C38 3.172(8) no . . C28 C39 3.343(7) no . . C29 C35 2.752(8) no . . C31 C34 2.797(8) no . . C32 C35 2.792(8) no . . C33 C36 2.794(8) no . . C34 C40 3.540(7) no . . C34 C45 3.398(7) no . . C34 C46 3.311(8) no . . C35 C38 3.497(7) no . . C35 C39 3.353(7) no . . C35 C40 3.459(7) no . . C38 C44 3.578(8) no . . C38 C46 2.745(8) no . . C39 C45 2.752(8) no . . C41 C44 2.789(8) no . . C42 C45 2.795(8) no . . C43 C46 2.812(9) no . . O1 O11 3.436(11) no . . O1 C3 3.492(7) no . . O1 C5 3.452(8) no . . O1 C11 3.579(10) no . 2_545 O1 C23 3.448(8) no . 2_555 O2 C17 3.297(7) no . 3_455 O2 C37 3.290(7) no . . O3 O11 3.483(12) no . . O3 C6 3.473(7) no . 3_455 O3 C19 3.439(8) no . 3_455 O3 C47 2.861(12) no . . O4 C11 3.556(10) no . 2_545 O4 C22 3.380(9) no . 2_555 O4 C30 3.215(9) no . 4_555 O4 C31 3.529(9) no . 4_555 O5 O11 3.526(18) no . . O5 C7 2.982(8) no . . O5 C8 3.549(9) no . . O5 C9 3.418(10) no . . O5 C47 3.592(16) no . . O6 C27 3.243(8) no . 1_565 O6 C28 3.588(9) no . 1_565 O6 C29 3.169(10) no . 1_565 O7 C27 3.331(19) no . 1_565 O7 C32 3.48(3) no . 2_555 O8 O9 3.00(3) no . . O8 O10 2.87(3) no . . O9 O8 3.00(3) no . . O9 O10 2.969(13) no . . O9 C21 3.583(9) no . 3_455 O9 C27 3.440(8) no . 1_565 O9 C37 3.439(8) no . 1_565 O10 O8 2.87(3) no . . O10 O9 2.969(13) no . . O10 C12 3.247(14) no . 2_555 O10 C13 3.223(13) no . 2_555 O10 C20 2.980(12) no . 3_455 O10 C21 3.528(13) no . 3_455 O10 C26 3.463(12) no . 3_455 O10 C47 2.812(16) no . . O10 C58 3.192(14) no . . O11 O1 3.436(11) no . . O11 O3 3.483(12) no . . O11 O5 3.526(18) no . . O11 C13 3.564(13) no . 2_555 N6 C19 3.485(7) no . 3_455 C3 O1 3.492(7) no . . C5 O1 3.452(8) no . . C6 O3 3.473(7) no . 3_555 C7 O5 2.982(8) no . . C8 O5 3.549(9) no . . C9 O5 3.418(10) no . . C11 O1 3.579(10) no . 2_554 C11 O4 3.556(10) no . 2_554 C12 O10 3.247(14) no . 2_544 C13 O10 3.223(13) no . 2_544 C13 O11 3.564(13) no . 2_544 C13 C47 3.274(14) no . 2_544 C15 C40 3.557(7) no . 3_555 C17 O2 3.297(7) no . 3_555 C19 O3 3.439(8) no . 3_555 C19 N6 3.485(7) no . 3_555 C19 C45 3.454(7) no . 3_555 C20 O10 2.980(12) no . 3_555 C20 C44 3.325(8) no . 3_555 C20 C45 3.258(8) no . 3_555 C20 C47 3.597(17) no . 3_555 C20 C66 3.288(12) no . 3_555 C21 O9 3.583(9) no . 3_555 C21 O10 3.528(13) no . 3_555 C21 C42 3.492(9) no . 3_555 C21 C43 3.334(9) no . 3_555 C22 O4 3.380(9) no . 2_544 C23 O1 3.448(8) no . 2_544 C25 C41 3.594(8) no . 3_555 C26 O10 3.463(12) no . 3_555 C26 C42 3.578(8) no . 3_555 C26 C43 3.565(8) no . 3_555 C27 O6 3.243(8) no . 1_545 C27 O7 3.331(19) no . 1_545 C27 O9 3.440(8) no . 1_545 C28 O6 3.588(9) no . 1_545 C29 O6 3.169(10) no . 1_545 C30 O4 3.215(9) no . 4_554 C31 O4 3.529(9) no . 4_554 C32 O7 3.48(3) no . 2_544 C37 O2 3.290(7) no . . C37 O9 3.439(8) no . 1_545 C40 C15 3.557(7) no . 3_455 C41 C25 3.594(8) no . 3_455 C42 C21 3.492(9) no . 3_455 C42 C26 3.578(8) no . 3_455 C43 C21 3.334(9) no . 3_455 C43 C26 3.565(8) no . 3_455 C44 C20 3.325(8) no . 3_455 C45 C19 3.454(7) no . 3_455 C45 C20 3.258(8) no . 3_455 C47 O3 2.861(12) no . . C47 O5 3.592(16) no . . C47 O10 2.812(16) no . . C47 C13 3.274(14) no . 2_555 C47 C20 3.597(17) no . 3_455 C47 C66 3.272(16) no . . C58 O10 3.192(14) no . . C66 C20 3.288(12) no . 3_455 C66 C47 3.272(16) no . . Cu1 H1 3.2158 no . . Cu1 H2 2.9545 no . . Cu1 H12 2.9905 no . . Cu1 H18 2.9876 no . . Cu1 H20 3.2027 no . . Cu1 H26 3.2992 no . . Cu1 H28 2.9575 no . . Cu1 H34 3.0641 no . . Cu1 H36 3.4660 no . . N1 H2 2.6396 no . . N1 H9 2.7592 no . . N1 H10 2.7783 no . . N1 H36 3.5477 no . . N2 H1 2.6203 no . . N2 H3 2.7146 no . . N2 H4 2.7734 no . . N3 H11 3.1617 no . . N3 H12 2.8969 no . . N3 H13 3.2508 no . . N3 H18 2.5955 no . . N3 H20 2.6449 no . . N3 H34 2.6657 no . . N3 H42 3.3522 no . . N4 H2 2.6857 no . . N4 H18 3.1227 no . . N4 H19 3.1967 no . . N4 H20 2.8374 no . . N4 H21 3.2584 no . . N4 H26 2.5857 no . . N4 H28 2.8095 no . . N5 H18 2.9786 no . . N5 H26 2.6887 no . . N5 H27 3.1750 no . . N5 H28 2.8764 no . . N5 H29 3.2469 no . . N5 H34 2.5945 no . . N5 H35 3.5261 no . . N5 H37 3.4735 no . . N6 H1 3.2539 no . . N6 H12 2.5822 no . . N6 H34 3.2531 no . . N6 H35 3.1919 no . . N6 H36 2.5884 no . . N6 H37 3.2474 no . . N6 H42 2.5513 no . . C1 H3 2.8108 no . . C1 H4 3.3920 no . . C1 H6 3.2748 no . . C1 H7 3.3634 no . . C1 H8 2.7150 no . . C1 H11 2.8234 no . . C1 H12 2.5807 no . . C1 H19 2.5678 no . . C1 H20 3.3102 no . . C1 H36 2.7252 no . . C2 H5 3.3710 no . . C2 H6 2.7496 no . . C2 H8 3.2421 no . . C2 H9 2.7590 no . . C2 H10 3.3743 no . . C2 H19 3.4879 no . . C2 H27 2.8292 no . . C2 H28 2.5566 no . . C2 H35 2.9813 no . . C2 H36 2.4671 no . . C3 H1 2.7604 no . . C3 H7 3.3584 no . . C3 H8 2.7070 no . . C3 H9 3.2839 no . . C3 H27 3.0354 no . . C3 H28 3.3269 no . . C3 H35 3.0379 no . . C3 H36 2.6740 no . . C4 H1 3.2748 no . . C4 H2 2.7293 no . . C4 H9 2.6983 no . . C4 H10 3.3468 no . . C5 H1 2.6925 no . . C5 H2 3.2847 no . . C5 H3 2.7364 no . . C5 H4 3.3544 no . . C6 H2 2.7351 no . . C6 H3 3.3289 no . . C6 H5 3.3481 no . . C6 H6 2.6938 no . . C6 H11 3.2372 no . . C6 H12 3.5857 no . . C6 H19 2.3723 no . . C7 H1 2.4862 no . . C7 H10 3.1518 no . . C7 H13 2.7400 no . . C7 H19 2.8212 no . . C7 H20 2.3858 no . . C7 H42 3.0186 no . . C8 H14 3.2317 no . . C8 H19 3.5968 no . . C8 H20 2.4518 no . . C8 H42 2.7143 no . . C9 H11 2.6896 no . . C9 H12 2.9920 no . . C9 H20 3.2873 no . . C9 H42 2.8508 no . . C10 H15 2.7067 no . . C10 H42 3.5515 no . . C11 H14 2.7164 no . . C11 H17 3.2442 no . . C12 H18 3.2514 no . . C13 H15 3.2503 no . . C13 H34 3.4436 no . . C14 H16 3.2412 no . . C14 H26 3.5850 no . . C14 H34 2.6254 no . . C15 H14 3.3021 no . . C15 H15 3.2852 no . . C15 H17 3.2505 no . . C15 H20 3.4961 no . . C15 H34 2.5372 no . . C16 H13 3.2451 no . . C16 H16 3.2501 no . . C16 H18 3.2972 no . . C16 H34 3.3975 no . . C17 H1 3.3007 no . . C17 H2 2.9826 no . . C17 H9 2.5732 no . . C17 H10 3.0457 no . . C17 H11 2.5416 no . . C17 H12 3.2644 no . . C17 H21 2.6389 no . . C18 H2 2.6776 no . . C18 H9 3.1103 no . . C18 H22 3.2568 no . . C19 H2 3.4620 no . . C19 H9 3.4009 no . . C19 H19 2.5451 no . . C19 H20 2.9057 no . . C20 H23 2.6611 no . . C21 H22 2.6677 no . . C21 H25 3.2369 no . . C22 H26 3.2690 no . . C23 H23 3.2468 no . . C24 H18 3.1696 no . . C24 H24 3.2640 no . . C24 H28 2.9099 no . . C25 H2 3.4325 no . . C25 H18 3.4437 no . . C25 H22 3.2945 no . . C25 H23 3.3027 no . . C25 H25 3.2437 no . . C25 H28 2.9110 no . . C26 H21 3.2601 no . . C26 H24 3.2669 no . . C26 H26 3.2976 no . . C27 H2 2.5409 no . . C27 H3 3.5045 no . . C27 H4 2.9238 no . . C27 H26 3.2121 no . . C27 H29 2.6757 no . . C27 H35 2.4391 no . . C27 H36 3.2228 no . . C28 H26 2.7025 no . . C28 H30 3.2645 no . . C28 H35 2.9957 no . . C28 H37 3.2737 no . . C29 H26 3.2943 no . . C29 H27 2.6030 no . . C29 H28 2.9726 no . . C29 H37 3.3839 no . . C30 H31 2.6589 no . . C31 H30 2.6602 no . . C31 H33 3.2522 no . . C32 H34 3.2771 no . . C33 H31 3.2596 no . . C34 H18 2.8750 no . . C34 H32 3.2695 no . . C35 H18 3.0252 no . . C35 H26 3.2975 no . . C35 H30 3.2863 no . . C35 H31 3.3027 no . . C35 H33 3.2664 no . . C36 H29 3.2527 no . . C36 H32 3.2638 no . . C36 H34 3.3025 no . . C37 H1 2.7363 no . . C37 H2 3.3298 no . . C37 H3 2.5790 no . . C37 H4 3.2554 no . . C37 H27 2.5583 no . . C37 H28 3.3019 no . . C37 H37 2.7088 no . . C38 H1 3.5095 no . . C38 H12 3.5942 no . . C38 H27 3.5950 no . . C38 H38 3.2436 no . . C39 H35 2.5598 no . . C39 H36 3.1765 no . . C40 H39 2.7023 no . . C41 H38 2.7022 no . . C41 H41 3.2589 no . . C42 H42 3.2782 no . . C43 H39 3.2621 no . . C44 H12 3.1579 no . . C44 H34 3.2934 no . . C44 H40 3.2741 no . . C45 H12 3.3146 no . . C45 H34 2.9244 no . . C45 H38 3.2781 no . . C45 H39 3.2948 no . . C45 H41 3.2688 no . . C46 H34 3.1979 no . . C46 H37 3.2661 no . . C46 H40 3.2826 no . . C46 H42 3.3029 no . . H1 H2 2.8607 no . . H1 H3 2.6558 no . . H1 H7 3.5879 no . . H1 H8 2.5189 no . . H1 H9 2.8661 no . . H1 H10 2.3491 no . . H1 H11 2.8452 no . . H1 H12 2.1914 no . . H1 H19 3.3746 no . . H1 H35 3.5498 no . . H1 H36 2.1381 no . . H2 H3 2.8672 no . . H2 H4 2.3325 no . . H2 H6 2.5862 no . . H2 H9 2.5986 no . . H2 H19 3.2025 no . . H2 H27 3.0011 no . . H2 H28 2.2283 no . . H2 H36 3.4370 no . . H3 H5 2.3559 no . . H3 H6 2.8738 no . . H3 H8 2.5677 no . . H3 H27 3.2570 no . . H3 H35 2.5983 no . . H3 H36 2.0937 no . . H4 H5 2.3907 no . . H4 H6 2.3562 no . . H4 H27 2.5546 no . . H4 H28 2.9971 no . . H4 H35 3.0826 no . . H4 H36 3.2181 no . . H5 H7 2.3628 no . . H5 H8 2.3683 no . . H5 H9 3.5959 no . . H6 H7 2.3670 no . . H6 H8 2.8679 no . . H6 H9 2.5230 no . . H6 H10 3.5924 no . . H7 H9 2.3725 no . . H7 H10 2.3718 no . . H8 H9 2.8738 no . . H8 H10 2.3736 no . . H9 H19 1.9197 no . . H9 H20 3.4342 no . . H9 H21 3.1974 no . . H10 H11 2.7611 no . . H10 H12 3.3893 no . . H10 H19 2.4206 no . . H11 H13 2.5693 no . . H11 H19 2.6407 no . . H11 H20 2.4255 no . . H11 H42 3.5537 no . . H12 H13 3.0705 no . . H12 H20 3.3587 no . . H12 H36 3.4194 no . . H12 H42 2.4546 no . . H13 H14 2.2633 no . . H13 H42 2.9837 no . . H14 H15 2.5711 no . . H15 H16 2.2786 no . . H16 H17 2.3452 no . . H17 H18 2.3097 no . . H18 H26 2.6389 no . . H18 H34 2.6931 no . . H19 H21 2.3597 no . . H20 H21 2.9955 no . . H21 H22 2.3279 no . . H22 H23 2.5118 no . . H23 H24 2.3056 no . . H24 H25 2.3499 no . . H25 H26 2.2917 no . . H26 H28 2.7697 no . . H27 H29 2.4450 no . . H27 H35 2.1691 no . . H27 H36 3.2749 no . . H28 H29 3.0565 no . . H28 H35 3.3551 no . . H29 H30 2.3337 no . . H30 H31 2.5060 no . . H31 H32 2.2984 no . . H32 H33 2.3557 no . . H33 H34 2.3216 no . . H35 H37 2.3742 no . . H36 H37 3.4098 no . . H37 H38 2.3246 no . . H38 H39 2.5616 no . . H39 H40 2.3015 no . . H40 H41 2.3610 no . . H41 H42 2.3281 no . . Cl1 H3 3.4768 no . . Cl1 H9 3.1786 no . 3_455 Cl1 H15 3.0080 no . 2_545 Cl1 H19 3.2840 no . 3_455 Cl1 H21 3.2767 no . 3_455 Cl1 H25 3.3309 no . 2_555 Cl1 H36 3.4692 no . . Cl2 H13 3.2397 no . . Cl2 H27 3.0883 no . 1_565 Cl2 H28 3.3286 no . 1_565 Cl2 H29 3.5550 no . 1_565 Cl2 H32 3.4817 no . 2_555 Cl2 H42 3.4335 no . . O1 H1 3.5527 no . . O1 H3 2.6338 no . . O1 H5 3.5200 no . . O1 H8 2.5725 no . . O1 H14 3.1793 no . 2_545 O1 H15 2.6915 no . 2_545 O1 H25 2.6302 no . 2_555 O1 H36 3.1654 no . . O2 H3 3.1719 no . . O2 H9 3.1281 no . 3_455 O2 H10 3.3570 no . 3_455 O2 H15 3.1576 no . 2_545 O2 H19 2.4238 no . 3_455 O2 H20 3.3840 no . 3_455 O2 H21 2.8389 no . 3_455 O2 H31 3.3987 no . 4_555 O2 H35 3.0271 no . . O2 H36 2.7150 no . . O3 H9 2.6047 no . 3_455 O3 H19 3.1697 no . 3_455 O3 H21 2.6960 no . 3_455 O3 H25 3.5394 no . 2_555 O3 H40 2.7058 no . 4_565 O4 H7 3.5577 no . 3_455 O4 H9 3.3470 no . 3_455 O4 H10 3.2907 no . 3_455 O4 H14 3.3496 no . 2_545 O4 H15 2.7470 no . 2_545 O4 H24 2.7596 no . 2_555 O4 H25 3.3318 no . 2_555 O4 H30 2.4238 no . 4_555 O4 H31 2.8153 no . 4_555 O5 H11 2.6492 no . . O5 H12 2.5544 no . . O5 H13 2.7859 no . . O5 H22 3.5070 no . 3_455 O5 H32 3.1468 no . 2_555 O5 H42 2.8826 no . . O6 H13 2.9762 no . . O6 H23 3.3946 no . 3_455 O6 H27 2.8405 no . 1_565 O6 H28 2.9627 no . 1_565 O6 H29 2.4530 no . 1_565 O6 H41 3.1580 no . . O6 H42 3.0119 no . . O7 H4 3.1368 no . 1_565 O7 H13 3.4787 no . . O7 H27 2.9840 no . 1_565 O7 H28 2.7545 no . 1_565 O7 H32 2.8209 no . 2_555 O7 H33 3.2571 no . 2_555 O8 H4 3.1782 no . 1_565 O8 H16 3.1149 no . 2_555 O8 H17 3.3160 no . 2_555 O8 H22 3.4117 no . 3_455 O8 H23 3.4768 no . 3_455 O8 H27 2.7727 no . 1_565 O8 H28 3.5745 no . 1_565 O9 H16 2.8770 no . 2_555 O9 H23 2.8921 no . 3_455 O9 H27 2.5549 no . 1_565 O9 H29 3.1948 no . 1_565 O9 H35 2.4652 no . 1_565 O9 H37 3.2194 no . 1_565 O10 H16 2.6499 no . 2_555 O10 H17 2.6052 no . 2_555 O10 H22 2.5492 no . 3_455 O10 H23 3.1278 no . 3_455 O11 H8 3.4411 no . . O11 H17 2.7999 no . 2_555 O11 H18 3.4614 no . 2_555 N3 H38 3.3400 no . 3_555 N6 H21 3.2859 no . 3_455 N6 H22 3.5657 no . 3_455 C3 H15 3.3918 no . 2_545 C4 H33 3.4018 no . 2_545 C4 H40 3.4254 no . 2_545 C4 H41 3.4740 no . 2_545 C5 H30 3.3777 no . 2_555 C5 H40 3.4622 no . 2_545 C5 H41 3.2709 no . 2_545 C6 H31 3.5281 no . 2_555 C10 H5 3.4196 no . 2_554 C10 H24 3.2360 no . 1_565 C10 H25 3.5278 no . 1_565 C11 H3 3.2915 no . 2_554 C11 H4 3.4754 no . 2_554 C11 H5 3.0465 no . 2_554 C11 H38 3.2913 no . 3_555 C12 H4 3.3720 no . 2_554 C12 H38 3.4161 no . 3_555 C13 H38 3.2096 no . 3_555 C13 H39 2.9128 no . 3_555 C14 H38 2.8661 no . 3_555 C14 H39 3.0100 no . 3_555 C15 H38 2.7333 no . 3_555 C16 H5 3.1688 no . 2_554 C16 H38 2.9361 no . 3_555 C20 H42 3.5619 no . 3_555 C21 H29 3.5841 no . 3_545 C21 H41 3.4160 no . 3_555 C22 H14 3.0520 no . 1_545 C22 H40 3.5033 no . 3_555 C23 H14 3.0773 no . 1_545 C30 H7 3.3060 no . 2_544 C30 H24 3.5760 no . 3_445 C31 H10 3.2374 no . 2_544 C38 H20 3.5985 no . 3_455 C38 H21 3.3102 no . 3_455 C39 H20 2.8739 no . 3_455 C40 H20 3.1473 no . 3_455 C42 H5 3.5784 no . 2_554 C42 H6 3.1327 no . 2_554 C42 H7 3.2662 no . 2_554 C43 H5 3.2978 no . 2_554 C43 H6 3.5055 no . 2_554 C43 H7 3.0777 no . 2_554 C43 H23 3.2927 no . 3_455 C44 H22 3.1033 no . 3_455 C45 H22 3.3056 no . 3_455 C47 H17 2.3399 no . 2_555 C47 H21 3.1799 no . 3_455 C47 H22 2.9890 no . 3_455 C58 H11 3.4215 no . 3_465 C58 H13 3.2978 no . 3_465 C58 H16 3.1698 no . 2_555 C58 H23 3.4280 no . 3_455 C58 H32 3.2234 no . 4_565 C58 H35 3.0944 no . 1_565 C58 H37 3.3048 no . 1_565 C66 H6 3.3838 no . 3_455 C66 H16 3.5533 no . 2_555 C66 H17 3.2224 no . 2_555 C66 H22 3.2649 no . 3_455 C66 H32 3.1360 no . 4_565 C66 H33 3.2502 no . 4_565 C66 H39 3.3928 no . 4_565 H1 O1 3.5527 no . . H3 Cl1 3.4768 no . . H3 O1 2.6338 no . . H3 O2 3.1719 no . . H3 C11 3.2915 no . 2_545 H3 H15 2.7749 no . 2_545 H3 H16 3.4663 no . 2_545 H4 O7 3.1368 no . 1_545 H4 O8 3.1782 no . 1_545 H4 C11 3.4754 no . 2_545 H4 C12 3.3720 no . 2_545 H4 H15 3.3795 no . 2_545 H4 H16 3.1812 no . 2_545 H4 H33 3.2340 no . 2_545 H5 O1 3.5200 no . . H5 C10 3.4196 no . 2_545 H5 C11 3.0465 no . 2_545 H5 C16 3.1688 no . 2_545 H5 C42 3.5784 no . 2_545 H5 C43 3.2978 no . 2_545 H5 H14 3.3739 no . 2_545 H5 H15 3.0137 no . 2_545 H5 H33 3.1924 no . 2_545 H5 H40 3.5625 no . 2_545 H5 H41 3.0913 no . 2_545 H6 C42 3.1327 no . 2_545 H6 C43 3.5055 no . 2_545 H6 C66 3.3838 no . 3_555 H6 H33 2.8673 no . 2_545 H6 H40 2.8068 no . 2_545 H6 H41 3.4779 no . 2_545 H7 O4 3.5577 no . 3_555 H7 C30 3.3060 no . 2_555 H7 C42 3.2662 no . 2_545 H7 C43 3.0777 no . 2_545 H7 H30 2.6371 no . 2_555 H7 H40 2.8183 no . 2_545 H7 H41 2.4457 no . 2_545 H8 O1 2.5725 no . . H8 O11 3.4411 no . . H8 H25 3.4816 no . 2_555 H8 H30 3.5340 no . 2_555 H9 Cl1 3.1786 no . 3_555 H9 O2 3.1281 no . 3_555 H9 O3 2.6047 no . 3_555 H9 O4 3.3470 no . 3_555 H9 H40 3.4658 no . 2_545 H10 O2 3.3570 no . 3_555 H10 O4 3.2907 no . 3_555 H10 C31 3.2374 no . 2_555 H10 H30 3.1238 no . 2_555 H10 H31 2.5700 no . 2_555 H11 O5 2.6492 no . . H11 C58 3.4215 no . 3_565 H11 H31 3.5924 no . 2_555 H12 O5 2.5544 no . . H13 Cl2 3.2397 no . . H13 O5 2.7859 no . . H13 O6 2.9762 no . . H13 O7 3.4787 no . . H13 C58 3.2978 no . 3_565 H13 H24 3.4991 no . 1_565 H14 O1 3.1793 no . 2_554 H14 O4 3.3496 no . 2_554 H14 C22 3.0520 no . 1_565 H14 C23 3.0773 no . 1_565 H14 H5 3.3739 no . 2_554 H14 H24 2.5569 no . 1_565 H14 H25 2.6044 no . 1_565 H15 Cl1 3.0080 no . 2_554 H15 O1 2.6915 no . 2_554 H15 O2 3.1576 no . 2_554 H15 O4 2.7470 no . 2_554 H15 C3 3.3918 no . 2_554 H15 H3 2.7749 no . 2_554 H15 H4 3.3795 no . 2_554 H15 H5 3.0137 no . 2_554 H16 O8 3.1149 no . 2_544 H16 O9 2.8770 no . 2_544 H16 O10 2.6499 no . 2_544 H16 C58 3.1698 no . 2_544 H16 C66 3.5533 no . 2_544 H16 H3 3.4663 no . 2_554 H16 H4 3.1812 no . 2_554 H17 O8 3.3160 no . 2_544 H17 O10 2.6052 no . 2_544 H17 O11 2.7999 no . 2_544 H17 C47 2.3399 no . 2_544 H17 C66 3.2224 no . 2_544 H17 H39 2.7775 no . 3_555 H18 O11 3.4614 no . 2_544 H18 H38 3.2846 no . 3_555 H18 H39 2.9437 no . 3_555 H19 Cl1 3.2840 no . 3_555 H19 O2 2.4238 no . 3_555 H19 O3 3.1697 no . 3_555 H20 O2 3.3840 no . 3_555 H20 C38 3.5985 no . 3_555 H20 C39 2.8739 no . 3_555 H20 C40 3.1473 no . 3_555 H20 H37 2.7426 no . 3_555 H20 H38 3.2287 no . 3_555 H21 Cl1 3.2767 no . 3_555 H21 O2 2.8389 no . 3_555 H21 O3 2.6960 no . 3_555 H21 N6 3.2859 no . 3_555 H21 C38 3.3102 no . 3_555 H21 C47 3.1799 no . 3_555 H21 H36 3.2773 no . 3_555 H22 O5 3.5070 no . 3_555 H22 O8 3.4117 no . 3_555 H22 O10 2.5492 no . 3_555 H22 N6 3.5657 no . 3_555 H22 C44 3.1033 no . 3_555 H22 C45 3.3056 no . 3_555 H22 C47 2.9890 no . 3_555 H22 C66 3.2649 no . 3_555 H22 H42 3.0883 no . 3_555 H23 O6 3.3946 no . 3_555 H23 O8 3.4768 no . 3_555 H23 O9 2.8921 no . 3_555 H23 O10 3.1278 no . 3_555 H23 C43 3.2927 no . 3_555 H23 C58 3.4280 no . 3_555 H23 H29 2.8428 no . 3_545 H23 H41 3.1829 no . 3_555 H24 O4 2.7596 no . 2_544 H24 C10 3.2360 no . 1_545 H24 C30 3.5760 no . 3_545 H24 H13 3.4991 no . 1_545 H24 H14 2.5569 no . 1_545 H24 H29 3.3291 no . 3_545 H24 H30 3.0982 no . 3_545 H25 Cl1 3.3309 no . 2_544 H25 O1 2.6302 no . 2_544 H25 O3 3.5394 no . 2_544 H25 O4 3.3318 no . 2_544 H25 C10 3.5278 no . 1_545 H25 H8 3.4816 no . 2_544 H25 H14 2.6044 no . 1_545 H27 Cl2 3.0883 no . 1_545 H27 O6 2.8405 no . 1_545 H27 O7 2.9840 no . 1_545 H27 O8 2.7727 no . 1_545 H27 O9 2.5549 no . 1_545 H28 Cl2 3.3286 no . 1_545 H28 O6 2.9627 no . 1_545 H28 O7 2.7545 no . 1_545 H28 O8 3.5745 no . 1_545 H29 Cl2 3.5550 no . 1_545 H29 O6 2.4530 no . 1_545 H29 O9 3.1948 no . 1_545 H29 C21 3.5841 no . 3_445 H29 H23 2.8428 no . 3_445 H29 H24 3.3291 no . 3_445 H29 H41 3.1829 no . 1_545 H30 O4 2.4238 no . 4_554 H30 C5 3.3777 no . 2_544 H30 H7 2.6371 no . 2_544 H30 H8 3.5340 no . 2_544 H30 H10 3.1238 no . 2_544 H30 H24 3.0982 no . 3_445 H30 H41 3.4385 no . 1_545 H31 O2 3.3987 no . 4_554 H31 O4 2.8153 no . 4_554 H31 C6 3.5281 no . 2_544 H31 H10 2.5700 no . 2_544 H31 H11 3.5924 no . 2_544 H32 Cl2 3.4817 no . 2_544 H32 O5 3.1468 no . 2_544 H32 O7 2.8209 no . 2_544 H32 C58 3.2234 no . 4_564 H32 C66 3.1360 no . 4_564 H33 O7 3.2571 no . 2_544 H33 C4 3.4018 no . 2_554 H33 C66 3.2502 no . 4_564 H33 H4 3.2340 no . 2_554 H33 H5 3.1924 no . 2_554 H33 H6 2.8673 no . 2_554 H35 O2 3.0271 no . . H35 O9 2.4652 no . 1_545 H35 C58 3.0944 no . 1_545 H36 Cl1 3.4692 no . . H36 O1 3.1654 no . . H36 O2 2.7150 no . . H36 H21 3.2773 no . 3_455 H37 O9 3.2194 no . 1_545 H37 C58 3.3048 no . 1_545 H37 H20 2.7426 no . 3_455 H38 N3 3.3400 no . 3_455 H38 C11 3.2913 no . 3_455 H38 C12 3.4161 no . 3_455 H38 C13 3.2096 no . 3_455 H38 C14 2.8661 no . 3_455 H38 C15 2.7333 no . 3_455 H38 C16 2.9361 no . 3_455 H38 H18 3.2846 no . 3_455 H38 H20 3.2287 no . 3_455 H39 C13 2.9128 no . 3_455 H39 C14 3.0100 no . 3_455 H39 C66 3.3928 no . 4_564 H39 H17 2.7775 no . 3_455 H39 H18 2.9437 no . 3_455 H40 O3 2.7058 no . 4_564 H40 C4 3.4254 no . 2_554 H40 C5 3.4622 no . 2_554 H40 C22 3.5033 no . 3_455 H40 H5 3.5625 no . 2_554 H40 H6 2.8068 no . 2_554 H40 H7 2.8183 no . 2_554 H40 H9 3.4658 no . 2_554 H41 O6 3.1580 no . . H41 C4 3.4740 no . 2_554 H41 C5 3.2709 no . 2_554 H41 C21 3.4160 no . 3_455 H41 H5 3.0913 no . 2_554 H41 H6 3.4779 no . 2_554 H41 H7 2.4457 no . 2_554 H41 H23 3.1829 no . 3_455 H41 H29 3.1829 no . 1_565 H41 H30 3.4385 no . 1_565 H42 Cl2 3.4335 no . . H42 O5 2.8826 no . . H42 O6 3.0119 no . . H42 C20 3.5619 no . 3_455 H42 H22 3.0883 no . 3_455 _database_code_depnum_ccdc_archive 'CCDC 896809' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_General5 #TrackingRef '13328_web_deposit_cif_file_4_YujiMikata_1345169473.TQDACHCdCIF.cif' _audit_creation_date 2012-01-06 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== data_TQDACH-CdClO4-120105 #TrackingRef '13328_web_deposit_cif_file_4_YujiMikata_1345169473.TQDACHCdCIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C46 H42 Cd Cl2 N6 O8' _chemical_formula_moiety 'C46 H42 Cd Cl2 N6 O8' _chemical_formula_weight 990.19 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,+Y,1/2-Z 3 -X,-Y,-Z 4 +X,-Y,1/2+Z 5 1/2+X,1/2+Y,+Z 6 1/2-X,1/2+Y,1/2-Z 7 1/2-X,1/2-Y,-Z 8 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 15.6590(6) _cell_length_b 20.5854(5) _cell_length_c 13.7274(5) _cell_angle_alpha 90.0000 _cell_angle_beta 112.8778(14) _cell_angle_gamma 90.0000 _cell_volume 4076.9(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 6191 _cell_measurement_theta_min 3.13 _cell_measurement_theta_max 27.49 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description unknown _exptl_crystal_colour colorless _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.150 _exptl_crystal_density_diffrn 1.613 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2024.00 _exptl_absorpt_coefficient_mu 0.733 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'NUMABS (Rigaku, 1999)' _exptl_absorpt_correction_T_min 0.853 _exptl_absorpt_correction_T_max 0.896 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 15626 _diffrn_reflns_av_R_equivalents 0.0196 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.973 _diffrn_measured_fraction_theta_full 0.973 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4560 _reflns_number_gt 4310 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0552 _refine_ls_wR_factor_ref 0.1411 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 4560 _refine_ls_number_parameters 285 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0703P)^2^+24.5944P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 1.500 _refine_diff_density_min -1.210 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Cd Cd -0.8075 1.2024 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cd1 Cd 0.5000 0.219929(16) 0.2500 0.02498(13) Uani 1.0 4 d . . . Cl1 Cl 0.22683(7) -0.01873(5) -0.16609(8) 0.0397(3) Uani 1.0 8 d . . . O1 O 0.1704(7) -0.0716(4) -0.2015(6) 0.199(6) Uani 1.0 8 d . . . O2 O 0.2688(3) -0.0067(2) -0.2395(4) 0.0664(11) Uani 1.0 8 d . . . O3 O 0.2925(4) -0.0303(3) -0.0630(4) 0.0917(17) Uani 1.0 8 d . . . O4 O 0.1735(5) 0.0336(4) -0.1582(4) 0.128(3) Uani 1.0 8 d . . . N1 N 0.4834(3) 0.12723(16) 0.1398(3) 0.0401(9) Uani 1.0 8 d . . . N2 N 0.5410(3) 0.25009(19) 0.1135(3) 0.0346(7) Uani 1.0 8 d . . . N3 N 0.3337(2) 0.21537(13) 0.1333(3) 0.0253(6) Uani 1.0 8 d . . . C1 C 0.4846(8) 0.0657(3) 0.1983(4) 0.109(4) Uani 1.0 8 d . . . C2 C 0.4889(4) 0.00429(18) 0.1395(3) 0.0390(9) Uani 1.0 8 d . . . C3 C 0.4849(9) -0.0569(3) 0.1985(5) 0.120(4) Uani 1.0 8 d . . . C4 C 0.5600(4) 0.1326(3) 0.1048(4) 0.0508(13) Uani 1.0 8 d . . . C5 C 0.5732(3) 0.2012(3) 0.0747(3) 0.0456(11) Uani 1.0 8 d . . . C6 C 0.6207(4) 0.2121(4) 0.0066(4) 0.071(2) Uani 1.0 8 d . . . C7 C 0.6357(4) 0.2732(5) -0.0170(4) 0.083(3) Uani 1.0 8 d . . . C8 C 0.6184(5) 0.3924(6) 0.0064(6) 0.100(4) Uani 1.0 8 d . . . C9 C 0.5877(6) 0.4404(5) 0.0514(6) 0.106(4) Uani 1.0 8 d . . . C10 C 0.5321(5) 0.4275(3) 0.1094(4) 0.072(2) Uani 1.0 8 d . . . C11 C 0.5135(4) 0.3638(3) 0.1250(3) 0.0479(12) Uani 1.0 8 d . . . C12 C 0.5513(3) 0.3127(3) 0.0872(3) 0.0428(11) Uani 1.0 8 d . . . C13 C 0.6027(4) 0.3262(4) 0.0231(4) 0.070(2) Uani 1.0 8 d . . . C14 C 0.3945(3) 0.13543(18) 0.0494(3) 0.0337(8) Uani 1.0 8 d . . . C15 C 0.3189(3) 0.15831(17) 0.0839(3) 0.0309(8) Uani 1.0 8 d . . . C16 C 0.2393(3) 0.1206(2) 0.0649(3) 0.0394(9) Uani 1.0 8 d . . . C17 C 0.1744(3) 0.1420(2) 0.1013(3) 0.0391(9) Uani 1.0 8 d . . . C18 C 0.1189(3) 0.2303(3) 0.1852(4) 0.0430(10) Uani 1.0 8 d . . . C19 C 0.1298(3) 0.2914(3) 0.2252(4) 0.0448(11) Uani 1.0 8 d . . . C20 C 0.2055(3) 0.3296(3) 0.2297(3) 0.0398(9) Uani 1.0 8 d . . . C21 C 0.2719(3) 0.30437(19) 0.1989(3) 0.0318(8) Uani 1.0 8 d . . . C22 C 0.2644(3) 0.24036(18) 0.1604(3) 0.0279(7) Uani 1.0 8 d . . . C23 C 0.1846(3) 0.2033(2) 0.1494(3) 0.0332(8) Uani 1.0 8 d . . . H1 H 0.4169 0.0641 0.1838 0.1306 Uiso 1.0 8 calc R . . H2A H 0.4364 0.0042 0.0697 0.0468 Uiso 1.0 8 calc R . . H2B H 0.5470 0.0043 0.1270 0.0468 Uiso 1.0 8 calc R . . H3A H 0.4194 -0.0711 0.1713 0.1443 Uiso 1.0 8 calc R . . H3B H 0.5198 -0.0908 0.1784 0.1443 Uiso 1.0 8 calc R . . H4A H 0.5480 0.1038 0.0432 0.0609 Uiso 1.0 8 calc R . . H4B H 0.6178 0.1177 0.1623 0.0609 Uiso 1.0 8 calc R . . H6 H 0.6416 0.1764 -0.0220 0.0852 Uiso 1.0 8 calc R . . H7 H 0.6689 0.2807 -0.0610 0.0994 Uiso 1.0 8 calc R . . H8 H 0.6509 0.4031 -0.0372 0.1201 Uiso 1.0 8 calc R . . H9 H 0.6040 0.4841 0.0440 0.1275 Uiso 1.0 8 calc R . . H10 H 0.5080 0.4621 0.1369 0.0866 Uiso 1.0 8 calc R . . H11 H 0.4747 0.3544 0.1619 0.0575 Uiso 1.0 8 calc R . . H14A H 0.3760 0.0935 0.0117 0.0405 Uiso 1.0 8 calc R . . H14B H 0.4022 0.1674 -0.0004 0.0405 Uiso 1.0 8 calc R . . H16 H 0.2307 0.0807 0.0273 0.0473 Uiso 1.0 8 calc R . . H17 H 0.1226 0.1154 0.0941 0.0470 Uiso 1.0 8 calc R . . H18 H 0.0665 0.2054 0.1812 0.0516 Uiso 1.0 8 calc R . . H19 H 0.0858 0.3085 0.2503 0.0537 Uiso 1.0 8 calc R . . H20 H 0.2107 0.3731 0.2544 0.0478 Uiso 1.0 8 calc R . . H21 H 0.3235 0.3303 0.2034 0.0381 Uiso 1.0 8 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cd1 0.0234(2) 0.0337(2) 0.01870(19) 0.0000 0.00919(15) 0.0000 Cl1 0.0395(6) 0.0475(6) 0.0358(5) -0.0051(4) 0.0188(5) -0.0072(4) O1 0.336(11) 0.205(8) 0.141(6) -0.226(9) 0.183(7) -0.132(6) O2 0.076(3) 0.075(3) 0.066(3) -0.005(2) 0.047(3) 0.006(2) O3 0.071(3) 0.146(5) 0.054(3) 0.048(3) 0.020(3) 0.019(3) O4 0.139(5) 0.188(7) 0.058(3) 0.115(5) 0.040(3) 0.015(4) N1 0.068(3) 0.0349(17) 0.0201(14) 0.0210(16) 0.0197(16) 0.0060(12) N2 0.0239(16) 0.059(2) 0.0215(14) -0.0069(14) 0.0094(13) 0.0000(14) N3 0.0240(15) 0.0307(15) 0.0215(14) -0.0028(11) 0.0091(12) -0.0025(11) C1 0.269(11) 0.035(3) 0.040(3) 0.060(5) 0.079(5) 0.019(3) C2 0.061(3) 0.0312(18) 0.0269(18) 0.0117(18) 0.0197(18) 0.0008(14) C3 0.293(13) 0.033(3) 0.058(4) 0.052(5) 0.094(6) 0.014(3) C4 0.052(3) 0.075(4) 0.0237(18) 0.036(3) 0.0122(18) -0.0049(19) C5 0.0214(19) 0.096(4) 0.0206(17) 0.009(2) 0.0092(16) -0.003(2) C6 0.026(3) 0.168(7) 0.024(2) 0.010(3) 0.014(2) 0.004(3) C7 0.026(3) 0.201(9) 0.025(3) -0.011(4) 0.013(2) 0.017(4) C8 0.060(4) 0.170(9) 0.051(4) -0.055(5) 0.001(3) 0.050(5) C9 0.096(6) 0.120(7) 0.064(5) -0.071(6) -0.012(4) 0.049(5) C10 0.090(5) 0.059(3) 0.035(3) -0.036(3) -0.011(3) 0.015(3) C11 0.055(3) 0.055(3) 0.0233(18) -0.024(3) 0.0032(18) 0.0063(17) C12 0.032(2) 0.069(3) 0.0210(17) -0.022(2) 0.0031(16) 0.0057(18) C13 0.037(3) 0.137(6) 0.029(3) -0.029(3) 0.005(2) 0.025(3) C14 0.053(3) 0.0295(17) 0.0236(17) -0.0021(16) 0.0199(17) -0.0029(13) C15 0.043(3) 0.0304(17) 0.0213(16) -0.0072(15) 0.0150(15) -0.0021(13) C16 0.053(3) 0.036(2) 0.0257(18) -0.0166(18) 0.0119(18) -0.0041(15) C17 0.035(2) 0.048(3) 0.0288(18) -0.0162(17) 0.0058(16) 0.0046(16) C18 0.025(2) 0.068(3) 0.035(2) 0.0016(18) 0.0098(18) 0.0139(19) C19 0.030(3) 0.073(3) 0.033(2) 0.017(2) 0.0134(18) 0.010(2) C20 0.035(3) 0.053(3) 0.0283(19) 0.0137(18) 0.0083(17) -0.0004(17) C21 0.0240(18) 0.040(2) 0.0271(17) 0.0030(15) 0.0053(15) -0.0035(15) C22 0.0231(17) 0.0367(18) 0.0216(16) 0.0006(14) 0.0063(14) 0.0017(13) C23 0.0239(18) 0.050(2) 0.0217(16) -0.0029(16) 0.0042(14) 0.0073(15) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2006)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Cd1 N1 2.386(4) yes . . Cd1 N1 2.386(4) yes . 2_655 Cd1 N2 2.289(4) yes . . Cd1 N2 2.289(4) yes . 2_655 Cd1 N3 2.472(3) yes . . Cd1 N3 2.472(3) yes . 2_655 Cl1 O1 1.367(9) yes . . Cl1 O2 1.422(6) yes . . Cl1 O3 1.409(4) yes . . Cl1 O4 1.393(8) yes . . N1 C1 1.496(7) yes . . N1 C4 1.459(8) yes . . N1 C14 1.471(5) yes . . N2 C5 1.327(7) yes . . N2 C12 1.365(7) yes . . N3 C15 1.330(5) yes . . N3 C22 1.377(6) yes . . C1 C1 1.311(8) yes . 2_655 C1 C2 1.515(8) yes . . C2 C3 1.512(8) yes . . C3 C3 1.304(9) yes . 2_655 C4 C5 1.507(8) yes . . C5 C6 1.420(8) yes . . C6 C7 1.343(12) yes . . C7 C13 1.408(11) yes . . C8 C9 1.350(15) yes . . C8 C13 1.419(14) yes . . C9 C10 1.415(13) yes . . C10 C11 1.380(8) yes . . C11 C12 1.400(8) yes . . C12 C13 1.432(8) yes . . C14 C15 1.511(7) yes . . C15 C16 1.404(7) yes . . C16 C17 1.368(8) yes . . C17 C23 1.405(6) yes . . C18 C19 1.356(7) yes . . C18 C23 1.415(7) yes . . C19 C20 1.403(7) yes . . C20 C21 1.368(7) yes . . C21 C22 1.407(6) yes . . C22 C23 1.422(6) yes . . C1 H1 1.000 no . . C2 H2A 0.990 no . . C2 H2B 0.990 no . . C3 H3A 0.990 no . . C3 H3B 0.990 no . . C4 H4A 0.990 no . . C4 H4B 0.990 no . . C6 H6 0.950 no . . C7 H7 0.950 no . . C8 H8 0.950 no . . C9 H9 0.950 no . . C10 H10 0.950 no . . C11 H11 0.950 no . . C14 H14A 0.990 no . . C14 H14B 0.990 no . . C16 H16 0.950 no . . C17 H17 0.950 no . . C18 H18 0.950 no . . C19 H19 0.950 no . . C20 H20 0.950 no . . C21 H21 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 N1 Cd1 N1 73.78(12) yes . . 2_655 N1 Cd1 N2 72.18(14) yes . . . N1 Cd1 N2 137.72(15) yes . . 2_655 N1 Cd1 N3 74.40(12) yes . . . N1 Cd1 N3 102.02(12) yes . . 2_655 N1 Cd1 N2 137.72(15) yes 2_655 . . N1 Cd1 N2 72.18(14) yes 2_655 . 2_655 N1 Cd1 N3 102.02(12) yes 2_655 . . N1 Cd1 N3 74.40(12) yes 2_655 . 2_655 N2 Cd1 N2 148.53(14) yes . . 2_655 N2 Cd1 N3 92.25(11) yes . . . N2 Cd1 N3 88.93(11) yes . . 2_655 N2 Cd1 N3 88.93(11) yes 2_655 . . N2 Cd1 N3 92.25(11) yes 2_655 . 2_655 N3 Cd1 N3 175.65(9) yes . . 2_655 O1 Cl1 O2 107.4(5) yes . . . O1 Cl1 O3 109.9(4) yes . . . O1 Cl1 O4 108.6(6) yes . . . O2 Cl1 O3 112.5(3) yes . . . O2 Cl1 O4 112.2(4) yes . . . O3 Cl1 O4 106.1(4) yes . . . Cd1 N1 C1 111.2(3) yes . . . Cd1 N1 C4 104.3(3) yes . . . Cd1 N1 C14 106.1(3) yes . . . C1 N1 C4 113.6(6) yes . . . C1 N1 C14 111.1(5) yes . . . C4 N1 C14 110.1(4) yes . . . Cd1 N2 C5 113.2(4) yes . . . Cd1 N2 C12 124.9(3) yes . . . C5 N2 C12 120.5(5) yes . . . Cd1 N3 C15 107.2(3) yes . . . Cd1 N3 C22 123.6(2) yes . . . C15 N3 C22 117.9(4) yes . . . N1 C1 C1 120.3(5) yes . . 2_655 N1 C1 C2 114.5(6) yes . . . C1 C1 C2 120.2(5) yes 2_655 . . C1 C2 C3 113.0(5) yes . . . C2 C3 C3 120.5(6) yes . . 2_655 N1 C4 C5 112.3(5) yes . . . N2 C5 C4 119.1(5) yes . . . N2 C5 C6 121.5(6) yes . . . C4 C5 C6 119.4(6) yes . . . C5 C6 C7 119.5(7) yes . . . C6 C7 C13 120.4(6) yes . . . C9 C8 C13 120.9(9) yes . . . C8 C9 C10 121.8(9) yes . . . C9 C10 C11 118.6(7) yes . . . C10 C11 C12 120.8(6) yes . . . N2 C12 C11 120.0(5) yes . . . N2 C12 C13 119.8(5) yes . . . C11 C12 C13 120.1(6) yes . . . C7 C13 C8 124.6(7) yes . . . C7 C13 C12 118.1(7) yes . . . C8 C13 C12 117.4(7) yes . . . N1 C14 C15 111.8(4) yes . . . N3 C15 C14 115.6(4) yes . . . N3 C15 C16 123.3(5) yes . . . C14 C15 C16 121.1(4) yes . . . C15 C16 C17 119.1(4) yes . . . C16 C17 C23 119.7(4) yes . . . C19 C18 C23 120.7(5) yes . . . C18 C19 C20 120.5(5) yes . . . C19 C20 C21 120.3(5) yes . . . C20 C21 C22 120.5(4) yes . . . N3 C22 C21 119.4(4) yes . . . N3 C22 C23 121.6(4) yes . . . C21 C22 C23 118.9(4) yes . . . C17 C23 C18 123.4(4) yes . . . C17 C23 C22 117.8(4) yes . . . C18 C23 C22 118.7(4) yes . . . N1 C1 H1 97.443 no . . . C1 C1 H1 97.439 no 2_655 . . C2 C1 H1 97.446 no . . . C1 C2 H2A 108.991 no . . . C1 C2 H2B 108.988 no . . . C3 C2 H2A 108.988 no . . . C3 C2 H2B 108.986 no . . . H2A C2 H2B 107.776 no . . . C2 C3 H3A 107.200 no . . . C2 C3 H3B 107.199 no . . . C3 C3 H3A 107.201 no 2_655 . . C3 C3 H3B 107.199 no 2_655 . . H3A C3 H3B 106.844 no . . . N1 C4 H4A 109.154 no . . . N1 C4 H4B 109.157 no . . . C5 C4 H4A 109.146 no . . . C5 C4 H4B 109.156 no . . . H4A C4 H4B 107.872 no . . . C5 C6 H6 120.220 no . . . C7 C6 H6 120.231 no . . . C6 C7 H7 119.814 no . . . C13 C7 H7 119.818 no . . . C9 C8 H8 119.522 no . . . C13 C8 H8 119.530 no . . . C8 C9 H9 119.098 no . . . C10 C9 H9 119.088 no . . . C9 C10 H10 120.680 no . . . C11 C10 H10 120.700 no . . . C10 C11 H11 119.624 no . . . C12 C11 H11 119.614 no . . . N1 C14 H14A 109.245 no . . . N1 C14 H14B 109.247 no . . . C15 C14 H14A 109.252 no . . . C15 C14 H14B 109.264 no . . . H14A C14 H14B 107.926 no . . . C15 C16 H16 120.463 no . . . C17 C16 H16 120.452 no . . . C16 C17 H17 120.132 no . . . C23 C17 H17 120.146 no . . . C19 C18 H18 119.631 no . . . C23 C18 H18 119.653 no . . . C18 C19 H19 119.739 no . . . C20 C19 H19 119.732 no . . . C19 C20 H20 119.830 no . . . C21 C20 H20 119.821 no . . . C20 C21 H21 119.725 no . . . C22 C21 H21 119.730 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N1 Cd1 N1 C1 4.8(3) no . . 2_655 2_655 N1 Cd1 N1 C4 -118.05(19) no . . 2_655 2_655 N1 Cd1 N1 C14 125.6(3) no . . 2_655 2_655 N1 Cd1 N1 C1 4.8(3) no 2_655 . . . N1 Cd1 N1 C4 -118.05(19) no 2_655 . . . N1 Cd1 N1 C14 125.6(3) no 2_655 . . . N1 Cd1 N2 C5 -27.51(18) no . . . . N1 Cd1 N2 C12 166.0(3) no . . . . N2 Cd1 N1 C1 159.3(3) no . . . . N2 Cd1 N1 C4 36.49(15) no . . . . N2 Cd1 N1 C14 -79.8(2) no . . . . N1 Cd1 N2 C5 10.3(3) no . . 2_655 2_655 N1 Cd1 N2 C12 -156.19(18) no . . 2_655 2_655 N2 Cd1 N1 C1 -32.7(3) no 2_655 . . . N2 Cd1 N1 C4 -155.52(14) no 2_655 . . . N2 Cd1 N1 C14 88.2(3) no 2_655 . . . N1 Cd1 N3 C15 10.79(19) no . . . . N1 Cd1 N3 C22 153.2(3) no . . . . N3 Cd1 N1 C1 -103.1(3) no . . . . N3 Cd1 N1 C4 134.11(18) no . . . . N3 Cd1 N1 C14 17.8(2) no . . . . N1 Cd1 N3 C15 -58.4(3) no . . 2_655 2_655 N1 Cd1 N3 C22 84.0(3) no . . 2_655 2_655 N3 Cd1 N1 C1 74.4(3) no 2_655 . . . N3 Cd1 N1 C4 -48.43(17) no 2_655 . . . N3 Cd1 N1 C14 -164.7(2) no 2_655 . . . N1 Cd1 N2 C5 10.3(3) no 2_655 . . . N1 Cd1 N2 C12 -156.19(18) no 2_655 . . . N2 Cd1 N1 C1 -32.7(3) no . . 2_655 2_655 N2 Cd1 N1 C4 -155.52(14) no . . 2_655 2_655 N2 Cd1 N1 C14 88.2(3) no . . 2_655 2_655 N1 Cd1 N2 C5 -27.51(18) no 2_655 . 2_655 2_655 N1 Cd1 N2 C12 166.0(3) no 2_655 . 2_655 2_655 N2 Cd1 N1 C1 159.3(3) no 2_655 . 2_655 2_655 N2 Cd1 N1 C4 36.49(15) no 2_655 . 2_655 2_655 N2 Cd1 N1 C14 -79.8(2) no 2_655 . 2_655 2_655 N1 Cd1 N3 C15 -58.4(3) no 2_655 . . . N1 Cd1 N3 C22 84.0(3) no 2_655 . . . N3 Cd1 N1 C1 74.4(3) no . . 2_655 2_655 N3 Cd1 N1 C4 -48.43(17) no . . 2_655 2_655 N3 Cd1 N1 C14 -164.7(2) no . . 2_655 2_655 N1 Cd1 N3 C15 10.79(19) no 2_655 . 2_655 2_655 N1 Cd1 N3 C22 153.2(3) no 2_655 . 2_655 2_655 N3 Cd1 N1 C1 -103.1(3) no 2_655 . 2_655 2_655 N3 Cd1 N1 C4 134.11(18) no 2_655 . 2_655 2_655 N3 Cd1 N1 C14 17.8(2) no 2_655 . 2_655 2_655 N2 Cd1 N2 C5 168.04(15) no . . 2_655 2_655 N2 Cd1 N2 C12 1.5(4) no . . 2_655 2_655 N2 Cd1 N2 C5 168.04(15) no 2_655 . . . N2 Cd1 N2 C12 1.5(4) no 2_655 . . . N2 Cd1 N3 C15 81.6(2) no . . . . N2 Cd1 N3 C22 -136.0(3) no . . . . N3 Cd1 N2 C5 -100.33(18) no . . . . N3 Cd1 N2 C12 93.1(2) no . . . . N2 Cd1 N3 C15 -129.9(2) no . . 2_655 2_655 N2 Cd1 N3 C22 12.5(3) no . . 2_655 2_655 N3 Cd1 N2 C5 75.48(18) no 2_655 . . . N3 Cd1 N2 C12 -91.0(2) no 2_655 . . . N2 Cd1 N3 C15 -129.9(2) no 2_655 . . . N2 Cd1 N3 C22 12.5(3) no 2_655 . . . N3 Cd1 N2 C5 75.48(18) no . . 2_655 2_655 N3 Cd1 N2 C12 -91.0(2) no . . 2_655 2_655 N2 Cd1 N3 C15 81.6(2) no 2_655 . 2_655 2_655 N2 Cd1 N3 C22 -136.0(3) no 2_655 . 2_655 2_655 N3 Cd1 N2 C5 -100.33(18) no 2_655 . 2_655 2_655 N3 Cd1 N2 C12 93.1(2) no 2_655 . 2_655 2_655 Cd1 N1 C1 C1 -16.2(11) no . . . 2_655 Cd1 N1 C1 C2 -171.3(5) no . . . . Cd1 N1 C4 C5 -42.5(3) no . . . . Cd1 N1 C14 C15 -43.6(4) no . . . . C1 N1 C4 C5 -163.7(3) no . . . . C4 N1 C1 C1 101.1(9) no . . . 2_655 C4 N1 C1 C2 -54.1(8) no . . . . C1 N1 C14 C15 77.3(5) no . . . . C14 N1 C1 C1 -134.1(8) no . . . 2_655 C14 N1 C1 C2 70.8(9) no . . . . C4 N1 C14 C15 -155.9(4) no . . . . C14 N1 C4 C5 71.0(4) no . . . . Cd1 N2 C5 C4 13.2(4) no . . . . Cd1 N2 C5 C6 -166.0(2) no . . . . Cd1 N2 C12 C11 -17.1(5) no . . . . Cd1 N2 C12 C13 161.33(19) no . . . . C5 N2 C12 C11 177.3(3) no . . . . C5 N2 C12 C13 -4.3(5) no . . . . C12 N2 C5 C4 -179.6(3) no . . . . C12 N2 C5 C6 1.2(5) no . . . . Cd1 N3 C15 C14 -39.2(3) no . . . . Cd1 N3 C15 C16 140.3(3) no . . . . Cd1 N3 C22 C21 50.3(4) no . . . . Cd1 N3 C22 C23 -130.5(3) no . . . . C15 N3 C22 C21 -171.0(3) no . . . . C15 N3 C22 C23 8.2(5) no . . . . C22 N3 C15 C14 176.0(3) no . . . . C22 N3 C15 C16 -4.5(5) no . . . . N1 C1 C1 N1 22.6(16) no . . 2_655 2_655 N1 C1 C1 C2 176.3(8) no . . 2_655 2_655 N1 C1 C2 C3 -177.0(6) no . . . . C1 C1 C2 C3 27.9(13) no 2_655 . . . C2 C1 C1 N1 176.3(8) no . . 2_655 2_655 C2 C1 C1 C2 -30.0(16) no . . 2_655 2_655 C1 C2 C3 C3 -27.7(13) no . . . 2_655 C2 C3 C3 C2 29.6(18) no . . 2_655 2_655 N1 C4 C5 N2 22.3(5) no . . . . N1 C4 C5 C6 -158.5(3) no . . . . N2 C5 C6 C7 1.8(6) no . . . . C4 C5 C6 C7 -177.4(3) no . . . . C5 C6 C7 C13 -1.6(6) no . . . . C6 C7 C13 C8 177.2(4) no . . . . C6 C7 C13 C12 -1.4(6) no . . . . C9 C8 C13 C7 -177.1(5) no . . . . C9 C8 C13 C12 1.6(8) no . . . . C13 C8 C9 C10 -5.6(10) no . . . . C8 C9 C10 C11 3.8(9) no . . . . C9 C10 C11 C12 1.9(7) no . . . . C10 C11 C12 N2 172.6(4) no . . . . C10 C11 C12 C13 -5.8(6) no . . . . N2 C12 C13 C7 4.4(5) no . . . . N2 C12 C13 C8 -174.4(3) no . . . . C11 C12 C13 C7 -177.2(3) no . . . . C11 C12 C13 C8 4.1(6) no . . . . N1 C14 C15 N3 60.7(4) no . . . . N1 C14 C15 C16 -118.7(4) no . . . . N3 C15 C16 C17 -2.0(5) no . . . . C14 C15 C16 C17 177.4(3) no . . . . C15 C16 C17 C23 5.0(6) no . . . . C16 C17 C23 C18 177.3(3) no . . . . C16 C17 C23 C22 -1.4(5) no . . . . C19 C18 C23 C17 -176.0(4) no . . . . C19 C18 C23 C22 2.7(6) no . . . . C23 C18 C19 C20 1.4(6) no . . . . C18 C19 C20 C21 -3.4(6) no . . . . C19 C20 C21 C22 1.1(6) no . . . . C20 C21 C22 N3 -177.8(3) no . . . . C20 C21 C22 C23 3.0(5) no . . . . N3 C22 C23 C17 -5.3(5) no . . . . N3 C22 C23 C18 175.9(3) no . . . . C21 C22 C23 C17 173.9(3) no . . . . C21 C22 C23 C18 -4.8(5) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Cd1 C1 3.242(5) no . 2_655 Cd1 C4 3.089(6) no . 2_655 Cd1 C5 3.065(5) no . 2_655 Cd1 C11 3.469(5) no . . Cd1 C11 3.469(5) no . 2_655 Cd1 C12 3.268(5) no . 2_655 Cd1 C14 3.130(4) no . 2_655 Cd1 C15 3.134(4) no . 2_655 Cd1 C22 3.431(4) no . 2_655 N1 C16 3.554(7) no . . N2 C7 2.776(8) no . . N2 C14 3.168(6) no . . N2 C21 3.256(5) no . 2_655 N2 C22 3.407(4) no . 2_655 N3 C17 2.802(6) no . . C1 C3 2.842(8) no . 2_655 C1 C4 3.341(10) no . 2_655 C1 C14 3.541(7) no . 2_655 C1 C15 3.109(9) no . . C2 C2 2.916(7) no . 2_655 C2 C4 2.976(7) no . . C2 C14 3.095(6) no . . C5 C13 2.755(10) no . . C5 C14 3.005(7) no . . C6 C12 2.762(9) no . . C8 C11 2.789(11) no . . C9 C12 2.774(11) no . . C10 C13 2.828(10) no . . C11 C21 3.509(6) no . 2_655 C12 C21 3.162(5) no . 2_655 C13 C20 3.551(6) no . 2_655 C13 C21 3.577(6) no . 2_655 C15 C23 2.750(7) no . . C16 C22 2.748(6) no . . C18 C21 2.785(7) no . . C19 C22 2.793(7) no . . C20 C23 2.792(7) no . . O1 C8 3.340(13) no . 5_445 O1 C17 3.092(10) no . 4_554 O1 C18 3.574(10) no . 4_554 O1 C23 3.456(10) no . 4_554 O2 C2 3.499(7) no . 3_655 O2 C9 3.437(9) no . 8_454 O2 C16 3.457(7) no . 4_554 O2 C17 3.493(6) no . 4_554 O3 C2 3.323(6) no . . O3 C4 3.336(8) no . 3_655 O3 C8 3.590(11) no . 5_445 O4 C10 3.199(7) no . 8_454 O4 C16 3.346(7) no . . O4 C21 3.541(9) no . 7_555 C2 O2 3.499(7) no . 3_655 C2 O3 3.323(6) no . . C4 O3 3.336(8) no . 3_655 C7 C7 3.555(9) no . 7_655 C8 O1 3.340(13) no . 5_555 C8 O3 3.590(11) no . 5_555 C9 O2 3.437(9) no . 8_555 C9 C9 3.542(13) no . 3_665 C9 C10 3.544(11) no . 3_665 C10 O4 3.199(7) no . 8_555 C10 C9 3.544(11) no . 3_665 C11 C17 3.349(5) no . 7_555 C12 C17 3.597(6) no . 7_555 C16 O2 3.457(7) no . 4_555 C16 O4 3.346(7) no . . C17 O1 3.092(10) no . 4_555 C17 O2 3.493(6) no . 4_555 C17 C11 3.349(5) no . 7_555 C17 C12 3.597(6) no . 7_555 C18 O1 3.574(10) no . 4_555 C21 O4 3.541(9) no . 7_555 C23 O1 3.456(10) no . 4_555 Cd1 H1 3.4472 no . . Cd1 H1 3.4472 no . 2_655 Cd1 H4B 3.3171 no . . Cd1 H4B 3.3171 no . 2_655 Cd1 H11 2.9841 no . . Cd1 H11 2.9841 no . 2_655 Cd1 H14B 3.3525 no . . Cd1 H14B 3.3525 no . 2_655 Cd1 H21 3.4402 no . . Cd1 H21 3.4402 no . 2_655 N1 H1 2.6549 no . 2_655 N1 H2A 2.7077 no . . N1 H2B 2.7496 no . . N2 H4A 3.1778 no . . N2 H4B 2.9483 no . . N2 H6 3.2443 no . . N2 H11 2.5809 no . . N2 H14B 2.7248 no . . N2 H21 3.0657 no . 2_655 N3 H1 3.3418 no . . N3 H4B 3.2912 no . 2_655 N3 H11 3.5409 no . . N3 H14A 3.2207 no . . N3 H14B 2.6496 no . . N3 H16 3.2520 no . . N3 H21 2.5829 no . . C1 H2A 3.1961 no . 2_655 C1 H2B 2.9190 no . 2_655 C1 H3A 2.9695 no . . C1 H3A 3.3623 no . 2_655 C1 H3B 3.2980 no . . C1 H4A 2.7882 no . . C1 H4B 2.5575 no . . C1 H4B 3.1259 no . 2_655 C1 H14A 2.5282 no . . C1 H14B 3.2788 no . . C2 H1 2.6069 no . 2_655 C2 H2B 3.4626 no . 2_655 C2 H3A 2.8843 no . 2_655 C2 H3B 3.2195 no . 2_655 C2 H4A 2.7844 no . . C2 H4B 3.0232 no . . C2 H14A 2.6763 no . . C3 H1 2.6859 no . . C3 H1 3.0413 no . 2_655 C3 H2A 3.1895 no . 2_655 C3 H2B 2.9160 no . 2_655 C4 H1 3.1733 no . . C4 H1 3.1180 no . 2_655 C4 H2A 3.2006 no . . C4 H2B 2.6756 no . . C4 H6 2.6842 no . . C4 H14A 2.7795 no . . C4 H14B 2.4362 no . . C5 H7 3.2510 no . . C5 H14B 2.5637 no . . C6 H4A 2.6386 no . . C6 H4B 2.9009 no . . C6 H14B 3.5082 no . . C7 H8 2.7074 no . . C8 H7 2.7080 no . . C8 H10 3.2666 no . . C8 H20 3.3577 no . 2_655 C9 H11 3.2649 no . . C9 H20 3.5281 no . 2_655 C10 H8 3.2679 no . . C10 H11 3.5209 no . 2_655 C10 H21 3.3472 no . 2_655 C11 H9 3.2558 no . . C11 H11 2.8645 no . 2_655 C11 H21 2.8033 no . 2_655 C12 H7 3.2988 no . . C12 H8 3.2991 no . . C12 H10 3.2774 no . . C12 H21 2.8023 no . 2_655 C13 H6 3.2490 no . . C13 H9 3.2621 no . . C13 H11 3.3096 no . . C13 H20 3.4440 no . 2_655 C13 H21 3.4727 no . 2_655 C14 H1 2.2749 no . . C14 H2A 2.7686 no . . C14 H2B 3.4851 no . . C14 H4A 2.5244 no . . C14 H4B 3.2482 no . . C14 H16 2.7082 no . . C15 H1 2.5214 no . . C15 H4B 3.3359 no . 2_655 C15 H17 3.2529 no . . C16 H1 2.8671 no . . C16 H4B 3.5374 no . 2_655 C16 H14A 2.5764 no . . C16 H14B 3.1648 no . . C17 H18 2.6830 no . . C18 H17 2.6867 no . . C18 H20 3.2473 no . . C19 H21 3.2619 no . . C20 H18 3.2533 no . . C21 H11 3.5568 no . . C21 H19 3.2563 no . . C22 H4B 3.4932 no . 2_655 C22 H17 3.2866 no . . C22 H18 3.2997 no . . C22 H20 3.2679 no . . C23 H16 3.2614 no . . C23 H19 3.2666 no . . C23 H21 3.2961 no . . H1 H1 2.5284 no . 2_655 H1 H2A 2.1070 no . . H1 H2A 3.4933 no . 2_655 H1 H2B 2.7398 no . . H1 H2B 2.7278 no . 2_655 H1 H3A 2.7902 no . . H1 H3B 3.5870 no . . H1 H4A 3.4182 no . . H1 H4B 3.4525 no . . H1 H4B 2.6212 no . 2_655 H1 H14A 2.2755 no . . H1 H14B 3.2423 no . . H1 H16 2.8926 no . . H2A H3A 2.1693 no . . H2A H3B 2.4980 no . . H2A H4A 2.8080 no . . H2A H4B 3.5132 no . . H2A H14A 2.0794 no . . H2A H14B 3.4787 no . . H2A H16 3.4269 no . . H2B H3A 2.7782 no . . H2B H3A 3.0366 no . 2_655 H2B H3B 2.1789 no . . H2B H4A 2.3518 no . . H2B H4B 2.5495 no . . H2B H14A 3.1230 no . . H3A H3A 2.6090 no . 2_655 H3A H3B 1.9504 no . 2_655 H3B H3B 2.2798 no . 2_655 H4A H6 2.4906 no . . H4A H14A 2.5663 no . . H4A H14B 2.4955 no . . H4B H6 2.9546 no . . H4B H14A 3.5747 no . . H4B H14B 3.4022 no . . H6 H7 2.2932 no . . H7 H8 2.5688 no . . H8 H9 2.2812 no . . H9 H10 2.3621 no . . H10 H10 3.2096 no . 2_655 H10 H11 2.3344 no . . H10 H11 3.4694 no . 2_655 H11 H11 2.2331 no . 2_655 H11 H21 2.6875 no . . H11 H21 3.0174 no . 2_655 H14A H16 2.3812 no . . H14B H16 3.3667 no . . H16 H17 2.3279 no . . H17 H18 2.5390 no . . H18 H19 2.2973 no . . H19 H20 2.3474 no . . H20 H21 2.3120 no . . Cl1 H2B 3.3825 no . 3_655 Cl1 H4B 3.1587 no . 3_655 Cl1 H8 2.9615 no . 5_445 Cl1 H14A 3.5096 no . . Cl1 H16 3.3352 no . . Cl1 H20 3.5121 no . 7_555 O1 H4B 3.2871 no . 3_655 O1 H8 2.4463 no . 5_445 O1 H10 3.4752 no . 8_454 O1 H17 2.7601 no . 4_554 O1 H18 3.2851 no . 4_554 O2 H1 3.1288 no . 4_554 O2 H2B 2.6916 no . 3_655 O2 H3A 3.4460 no . 4_554 O2 H4B 2.8344 no . 3_655 O2 H9 3.1220 no . 8_454 O2 H16 3.3820 no . 4_554 O2 H17 3.3765 no . 4_554 O2 H20 2.7869 no . 7_555 O3 H2A 2.3898 no . . O3 H2B 3.0155 no . 3_655 O3 H3A 3.1667 no . . O3 H4A 2.8412 no . 3_655 O3 H4B 2.9259 no . 3_655 O3 H6 3.2457 no . 3_655 O3 H8 2.7442 no . 5_445 O3 H14A 2.8660 no . . O3 H16 2.9383 no . . O4 H8 3.2495 no . 5_445 O4 H9 3.5040 no . 5_445 O4 H10 2.9689 no . 7_555 O4 H10 2.9945 no . 8_454 O4 H11 3.2581 no . 7_555 O4 H14A 3.3559 no . . O4 H16 2.5409 no . . O4 H20 3.2533 no . 7_555 O4 H21 2.8741 no . 7_555 C2 H2A 3.5016 no . 3_655 C2 H2B 3.4831 no . 3_655 C2 H4A 3.2319 no . 3_655 C3 H4A 3.2981 no . 3_655 C3 H6 3.4811 no . 3_655 C3 H19 3.1304 no . 5_545 C3 H19 3.1612 no . 6_545 C6 H7 3.0866 no . 7_655 C6 H18 3.4996 no . 7_555 C6 H19 3.3712 no . 8_554 C7 H6 3.4736 no . 7_655 C7 H7 3.0322 no . 7_655 C7 H18 3.1230 no . 7_555 C7 H19 3.4209 no . 8_554 C8 H17 3.4815 no . 7_555 C9 H9 3.1761 no . 3_665 C9 H10 3.1537 no . 3_665 C9 H17 3.3233 no . 7_555 C10 H9 2.9659 no . 3_665 C10 H17 3.0317 no . 7_555 C11 H17 2.9646 no . 7_555 C12 H17 3.2439 no . 7_555 C12 H18 3.4397 no . 7_555 C13 H17 3.4734 no . 7_555 C13 H18 3.0873 no . 7_555 C16 H9 3.4635 no . 5_445 C16 H21 3.5700 no . 7_555 C17 H9 3.4239 no . 5_445 C17 H11 3.4573 no . 7_555 C18 H7 3.2678 no . 8_455 C18 H14B 3.2133 no . 7_555 C19 H3A 3.3869 no . 6_555 C19 H3B 2.8973 no . 5_455 C19 H6 3.4668 no . 8_455 C19 H7 3.1297 no . 8_455 C19 H14B 3.0477 no . 7_555 C19 H19 3.5370 no . 2_555 C20 H3A 3.4522 no . 6_555 C20 H3B 3.1698 no . 5_455 C20 H14A 3.4402 no . 7_555 C20 H14B 2.9373 no . 7_555 C21 H14A 3.5965 no . 7_555 C21 H14B 3.0683 no . 7_555 C22 H14B 3.2831 no . 7_555 C23 H14B 3.3093 no . 7_555 H1 O2 3.1288 no . 4_555 H2A O3 2.3898 no . . H2A C2 3.5016 no . 3_655 H2A H2A 3.2594 no . 3_655 H2A H2B 2.8171 no . 3_655 H2A H4A 2.7741 no . 3_655 H2B Cl1 3.3825 no . 3_655 H2B O2 2.6916 no . 3_655 H2B O3 3.0155 no . 3_655 H2B C2 3.4831 no . 3_655 H2B H2A 2.8171 no . 3_655 H2B H2B 3.2195 no . 3_655 H2B H4A 3.1496 no . 3_655 H2B H14A 3.3049 no . 3_655 H3A O2 3.4460 no . 4_555 H3A O3 3.1667 no . . H3A C19 3.3869 no . 6_545 H3A C20 3.4522 no . 6_545 H3A H4A 3.2482 no . 3_655 H3A H6 2.8794 no . 3_655 H3A H19 3.4510 no . 5_545 H3A H19 2.7149 no . 6_545 H3A H20 2.8507 no . 6_545 H3B C19 2.8973 no . 5_545 H3B C20 3.1698 no . 5_545 H3B H4A 2.8175 no . 3_655 H3B H6 3.1436 no . 3_655 H3B H14A 3.5766 no . 3_655 H3B H14B 3.5027 no . 3_655 H3B H19 2.3540 no . 5_545 H3B H19 3.0395 no . 6_545 H3B H20 2.8555 no . 5_545 H4A O3 2.8412 no . 3_655 H4A C2 3.2319 no . 3_655 H4A C3 3.2981 no . 3_655 H4A H2A 2.7741 no . 3_655 H4A H2B 3.1496 no . 3_655 H4A H3A 3.2482 no . 3_655 H4A H3B 2.8175 no . 3_655 H4B Cl1 3.1587 no . 3_655 H4B O1 3.2871 no . 3_655 H4B O2 2.8344 no . 3_655 H4B O3 2.9259 no . 3_655 H6 O3 3.2457 no . 3_655 H6 C3 3.4811 no . 3_655 H6 C7 3.4736 no . 7_655 H6 C19 3.4668 no . 8_554 H6 H3A 2.8794 no . 3_655 H6 H3B 3.1436 no . 3_655 H6 H7 2.8730 no . 7_655 H6 H8 3.4400 no . 7_655 H6 H19 2.9165 no . 8_554 H7 C6 3.0866 no . 7_655 H7 C7 3.0322 no . 7_655 H7 C18 3.2678 no . 8_554 H7 C19 3.1297 no . 8_554 H7 H6 2.8730 no . 7_655 H7 H7 2.7485 no . 7_655 H7 H18 3.4147 no . 7_555 H7 H18 3.2807 no . 8_554 H7 H19 3.0258 no . 8_554 H8 Cl1 2.9615 no . 5_555 H8 O1 2.4463 no . 5_555 H8 O3 2.7442 no . 5_555 H8 O4 3.2495 no . 5_555 H8 H6 3.4400 no . 7_655 H9 O2 3.1220 no . 8_555 H9 O4 3.5040 no . 5_555 H9 C9 3.1761 no . 3_665 H9 C10 2.9659 no . 3_665 H9 C16 3.4635 no . 5_555 H9 C17 3.4239 no . 5_555 H9 H9 3.0717 no . 3_665 H9 H10 2.6622 no . 3_665 H9 H16 2.8812 no . 5_555 H9 H17 2.7775 no . 5_555 H10 O1 3.4752 no . 8_555 H10 O4 2.9689 no . 7_555 H10 O4 2.9945 no . 8_555 H10 C9 3.1537 no . 3_665 H10 H9 2.6622 no . 3_665 H10 H17 3.4273 no . 7_555 H11 O4 3.2581 no . 7_555 H11 C17 3.4573 no . 7_555 H11 H16 3.5185 no . 7_555 H11 H17 3.3005 no . 7_555 H14A Cl1 3.5096 no . . H14A O3 2.8660 no . . H14A O4 3.3559 no . . H14A C20 3.4402 no . 7_555 H14A C21 3.5965 no . 7_555 H14A H2B 3.3049 no . 3_655 H14A H3B 3.5766 no . 3_655 H14A H20 3.4355 no . 7_555 H14B C18 3.2133 no . 7_555 H14B C19 3.0477 no . 7_555 H14B C20 2.9373 no . 7_555 H14B C21 3.0683 no . 7_555 H14B C22 3.2831 no . 7_555 H14B C23 3.3093 no . 7_555 H14B H3B 3.5027 no . 3_655 H14B H19 3.5430 no . 7_555 H14B H20 3.3435 no . 7_555 H14B H21 3.5495 no . 7_555 H16 Cl1 3.3352 no . . H16 O2 3.3820 no . 4_555 H16 O3 2.9383 no . . H16 O4 2.5409 no . . H16 H9 2.8812 no . 5_445 H16 H11 3.5185 no . 7_555 H16 H21 3.4669 no . 7_555 H17 O1 2.7601 no . 4_555 H17 O2 3.3765 no . 4_555 H17 C8 3.4815 no . 7_555 H17 C9 3.3233 no . 7_555 H17 C10 3.0317 no . 7_555 H17 C11 2.9646 no . 7_555 H17 C12 3.2439 no . 7_555 H17 C13 3.4734 no . 7_555 H17 H9 2.7775 no . 5_445 H17 H10 3.4273 no . 7_555 H17 H11 3.3005 no . 7_555 H18 O1 3.2851 no . 4_555 H18 C6 3.4996 no . 7_555 H18 C7 3.1230 no . 7_555 H18 C12 3.4397 no . 7_555 H18 C13 3.0873 no . 7_555 H18 H7 3.4147 no . 7_555 H18 H7 3.2807 no . 8_455 H18 H18 3.3124 no . 2_555 H18 H19 3.5810 no . 2_555 H19 C3 3.1304 no . 5_455 H19 C3 3.1612 no . 6_555 H19 C6 3.3712 no . 8_455 H19 C7 3.4209 no . 8_455 H19 C19 3.5370 no . 2_555 H19 H3A 3.4510 no . 5_455 H19 H3A 2.7149 no . 6_555 H19 H3B 2.3540 no . 5_455 H19 H3B 3.0395 no . 6_555 H19 H6 2.9165 no . 8_455 H19 H7 3.0258 no . 8_455 H19 H14B 3.5430 no . 7_555 H19 H18 3.5810 no . 2_555 H19 H19 2.6829 no . 2_555 H20 Cl1 3.5121 no . 7_555 H20 O2 2.7869 no . 7_555 H20 O4 3.2533 no . 7_555 H20 H3A 2.8507 no . 6_555 H20 H3B 2.8555 no . 5_455 H20 H14A 3.4355 no . 7_555 H20 H14B 3.3435 no . 7_555 H21 O4 2.8741 no . 7_555 H21 C16 3.5700 no . 7_555 H21 H14B 3.5495 no . 7_555 H21 H16 3.4669 no . 7_555 _database_code_depnum_ccdc_archive 'CCDC 896810' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_General6 #TrackingRef '13329_web_deposit_cif_file_5_YujiMikata_1345169473.1-isoTQDACHCdCIF.cif' _audit_creation_date 2012-05-31 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== data_1-isoTQDACH-CdClO4-111107 #TrackingRef '13329_web_deposit_cif_file_5_YujiMikata_1345169473.1-isoTQDACHCdCIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C47.50 H52 Cd Cl2 N6 O11.50' _chemical_formula_moiety 'C47.50 H52 Cd Cl2 N6 O11.50' _chemical_formula_weight 1074.28 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 27.2692(7) _cell_length_b 16.0487(3) _cell_length_c 22.2666(5) _cell_angle_alpha 90.0000 _cell_angle_beta 105.8950(10) _cell_angle_gamma 90.0000 _cell_volume 9372.1(4) _cell_formula_units_Z 8 _cell_measurement_reflns_used 23835 _cell_measurement_theta_min 3.02 _cell_measurement_theta_max 27.57 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description unknown _exptl_crystal_colour colorless _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.150 _exptl_crystal_density_diffrn 1.523 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4424.00 _exptl_absorpt_coefficient_mu 0.650 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.720 _exptl_absorpt_correction_T_max 0.907 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 71588 _diffrn_reflns_av_R_equivalents 0.0248 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_max 0.984 _diffrn_measured_fraction_theta_full 0.984 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 28 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 21185 _reflns_number_gt 17811 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0601 _refine_ls_wR_factor_ref 0.1683 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 21185 _refine_ls_number_parameters 1225 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0839P)^2^+30.5326P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.003 _refine_diff_density_max 2.530 _refine_diff_density_min -1.780 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Cd Cd -0.8075 1.2024 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cd1 Cd 0.582211(10) 1.202069(15) 0.771380(12) 0.02231(8) Uani 1.0 4 d . . . Cd2 Cd 0.904721(9) 0.706500(14) 0.729976(11) 0.01905(8) Uani 1.0 4 d . . . Cl1 Cl 0.49059(5) 1.32127(9) 0.93826(6) 0.0503(3) Uani 1.0 4 d . . . Cl2 Cl 0.72685(6) 0.77887(8) 0.82384(10) 0.0788(6) Uani 1.0 4 d . . . Cl3 Cl 0.76964(4) 1.25440(7) 0.67995(5) 0.0392(3) Uani 1.0 4 d . . . Cl4 Cl 0.99434(4) 0.77691(7) 0.54881(5) 0.0388(3) Uani 1.0 4 d . . . O1 O 0.54702(11) 1.32377(17) 0.80994(13) 0.0319(6) Uani 1.0 4 d . . . O2 O 0.94193(10) 0.81942(17) 0.68642(12) 0.0282(6) Uani 1.0 4 d . . . O3 O 0.47469(16) 1.3550(3) 0.98680(19) 0.0673(12) Uani 1.0 4 d . . . O4 O 0.4755(3) 1.2397(4) 0.9304(5) 0.148(4) Uani 1.0 4 d . . . O5 O 0.4662(4) 1.3669(6) 0.8825(3) 0.159(4) Uani 1.0 4 d . . . O6 O 0.54285(17) 1.3307(4) 0.9448(3) 0.0975(19) Uani 1.0 4 d . . . O7 O 0.7776(3) 0.8028(4) 0.8288(6) 0.181(5) Uani 1.0 4 d . . . O8 O 0.6910(3) 0.8418(3) 0.7933(3) 0.105(3) Uani 1.0 4 d . . . O9 O 0.71978(16) 0.7612(3) 0.8847(3) 0.0668(12) Uani 1.0 4 d . . . O10 O 0.71572(19) 0.7050(3) 0.7867(3) 0.0756(15) Uani 1.0 4 d . . . O11 O 0.79455(15) 1.1916(3) 0.72406(18) 0.0603(11) Uani 1.0 4 d . . . O12 O 0.71737(14) 1.2575(3) 0.6788(3) 0.0688(13) Uani 1.0 4 d . . . O13 O 0.7912(3) 1.3340(3) 0.6974(3) 0.0863(17) Uani 1.0 4 d . . . O14 O 0.77524(17) 1.2343(3) 0.61993(18) 0.0630(11) Uani 1.0 4 d . . . O15 O 1.00286(17) 0.7665(3) 0.61410(17) 0.0668(12) Uani 1.0 4 d . . . O16 O 0.9417(2) 0.7992(4) 0.5236(3) 0.0954(19) Uani 1.0 4 d . . . O17 O 1.00280(19) 0.7022(3) 0.5202(2) 0.0775(15) Uani 1.0 4 d . . . O18 O 1.0269(3) 0.8386(4) 0.5359(3) 0.113(3) Uani 1.0 4 d . . . O19 O 0.07501(18) 1.5844(3) 0.1585(3) 0.0749(13) Uani 1.0 4 d . . . O20 O 0.1757(3) 1.0978(3) -0.0095(3) 0.103(2) Uani 1.0 4 d . . . O21 O 0.22360(18) 1.0133(6) 0.0936(4) 0.172(5) Uani 1.0 4 d . . . O22 O 0.2696(5) 0.9392(6) 0.0158(4) 0.202(6) Uani 1.0 4 d . . . O23 O 0.2512(4) 1.0870(6) -0.0066(3) 0.169(5) Uani 1.0 4 d . . . N1 N 0.65025(11) 1.10234(18) 0.78041(13) 0.0222(6) Uani 1.0 4 d . . . N2 N 0.57771(12) 1.15775(19) 0.66573(14) 0.0264(7) Uani 1.0 4 d . . . N3 N 0.65167(12) 1.2241(2) 0.86634(14) 0.0261(7) Uani 1.0 4 d . . . N4 N 0.56270(12) 1.09063(19) 0.82701(15) 0.0270(7) Uani 1.0 4 d . . . N5 N 0.49493(13) 1.1885(2) 0.70953(16) 0.0306(7) Uani 1.0 4 d . . . N6 N 0.61467(13) 1.30791(19) 0.72172(16) 0.0291(7) Uani 1.0 4 d . . . N7 N 0.90578(11) 0.67365(18) 0.83624(13) 0.0211(6) Uani 1.0 4 d . . . N8 N 0.83594(11) 0.60813(17) 0.72149(13) 0.0197(6) Uani 1.0 4 d . . . N9 N 0.99197(12) 0.69898(18) 0.79805(14) 0.0225(6) Uani 1.0 4 d . . . N10 N 0.86885(12) 0.81796(19) 0.77081(14) 0.0234(6) Uani 1.0 4 d . . . N11 N 0.83698(13) 0.7270(2) 0.63416(14) 0.0269(7) Uani 1.0 4 d . . . N12 N 0.92660(12) 0.58759(18) 0.68453(14) 0.0243(6) Uani 1.0 4 d . . . C1 C 0.64739(14) 1.0597(3) 0.71950(16) 0.0242(7) Uani 1.0 4 d . . . C2 C 0.69827(15) 1.0211(3) 0.71708(17) 0.0275(8) Uani 1.0 4 d . . . C3 C 0.69391(18) 0.9752(3) 0.65584(19) 0.0365(9) Uani 1.0 4 d . . . C4 C 0.67523(18) 1.0352(3) 0.60137(19) 0.0375(10) Uani 1.0 4 d . . . C5 C 0.62318(17) 1.0707(3) 0.60220(18) 0.0365(10) Uani 1.0 4 d . . . C6 C 0.62651(15) 1.1173(3) 0.66355(17) 0.0271(8) Uani 1.0 4 d . . . C7 C 0.69723(14) 1.1535(3) 0.80182(16) 0.0244(7) Uani 1.0 4 d . . . C8 C 0.69614(15) 1.2110(2) 0.85509(17) 0.0237(7) Uani 1.0 4 d . . . C9 C 0.65058(16) 1.2687(3) 0.91862(19) 0.0315(8) Uani 1.0 4 d . . . C10 C 0.69265(16) 1.3021(3) 0.95829(18) 0.0308(9) Uani 1.0 4 d . . . C11 C 0.78502(16) 1.3340(3) 0.98133(18) 0.0310(8) Uani 1.0 4 d . . . C12 C 0.82997(16) 1.3261(3) 0.96545(19) 0.0316(9) Uani 1.0 4 d . . . C13 C 0.83205(15) 1.2799(3) 0.91288(19) 0.0298(8) Uani 1.0 4 d . . . C14 C 0.78931(15) 1.2415(3) 0.87625(18) 0.0272(8) Uani 1.0 4 d . . . C15 C 0.74228(14) 1.2484(2) 0.89145(16) 0.0238(7) Uani 1.0 4 d . . . C16 C 0.74023(15) 1.2957(2) 0.94475(17) 0.0256(8) Uani 1.0 4 d . . . C17 C 0.64827(14) 1.0401(3) 0.82886(17) 0.0255(7) Uani 1.0 4 d . . . C18 C 0.59602(14) 1.0295(3) 0.84121(16) 0.0231(7) Uani 1.0 4 d . . . C19 C 0.51892(15) 1.0865(3) 0.8458(2) 0.0335(9) Uani 1.0 4 d . . . C20 C 0.50791(15) 1.0212(3) 0.8791(2) 0.0345(9) Uani 1.0 4 d . . . C21 C 0.53399(16) 0.8840(3) 0.92920(19) 0.0334(9) Uani 1.0 4 d . . . C22 C 0.56756(18) 0.8196(3) 0.9418(2) 0.0377(10) Uani 1.0 4 d . . . C23 C 0.61123(17) 0.8217(3) 0.9201(2) 0.0356(9) Uani 1.0 4 d . . . C24 C 0.62153(16) 0.8884(3) 0.88761(18) 0.0297(8) Uani 1.0 4 d . . . C25 C 0.58727(14) 0.9561(3) 0.87377(16) 0.0252(7) Uani 1.0 4 d . . . C26 C 0.54238(15) 0.9534(3) 0.89422(18) 0.0285(8) Uani 1.0 4 d . . . C27 C 0.53310(15) 1.1024(3) 0.64387(18) 0.0302(8) Uani 1.0 4 d . . . C28 C 0.48772(15) 1.1302(3) 0.66597(17) 0.0279(8) Uani 1.0 4 d . . . C29 C 0.45391(16) 1.2135(3) 0.7295(2) 0.0338(9) Uani 1.0 4 d . . . C30 C 0.40676(16) 1.1799(3) 0.7085(2) 0.0344(9) Uani 1.0 4 d . . . C31 C 0.35066(16) 1.0747(3) 0.6412(2) 0.0355(9) Uani 1.0 4 d . . . C32 C 0.34519(16) 1.0108(3) 0.5996(2) 0.0366(10) Uani 1.0 4 d . . . C33 C 0.38663(16) 0.9858(3) 0.57666(19) 0.0346(9) Uani 1.0 4 d . . . C34 C 0.43256(16) 1.0254(3) 0.59573(18) 0.0320(9) Uani 1.0 4 d . . . C35 C 0.43980(15) 1.0905(3) 0.64042(18) 0.0295(8) Uani 1.0 4 d . . . C36 C 0.39838(15) 1.1154(3) 0.66320(19) 0.0310(8) Uani 1.0 4 d . . . C37 C 0.56982(16) 1.2344(3) 0.62774(18) 0.0322(9) Uani 1.0 4 d . . . C38 C 0.60168(15) 1.3070(3) 0.66011(19) 0.0289(8) Uani 1.0 4 d . . . C39 C 0.64109(17) 1.3744(3) 0.7533(3) 0.0360(9) Uani 1.0 4 d . . . C40 C 0.65290(17) 1.4419(3) 0.7233(3) 0.0444(11) Uani 1.0 4 d . . . C41 C 0.6494(3) 1.5124(4) 0.6232(4) 0.076(3) Uani 1.0 4 d . . . C42 C 0.6358(3) 1.5104(5) 0.5593(4) 0.096(3) Uani 1.0 4 d . . . C43 C 0.6123(3) 1.4395(5) 0.5269(4) 0.080(3) Uani 1.0 4 d . . . C44 C 0.60077(18) 1.3715(4) 0.5578(3) 0.0546(14) Uani 1.0 4 d . . . C45 C 0.61395(16) 1.3732(3) 0.6239(2) 0.0385(10) Uani 1.0 4 d . . . C46 C 0.63911(17) 1.4433(3) 0.6574(3) 0.0479(13) Uani 1.0 4 d . . . C47 C 0.52376(19) 1.3913(3) 0.7702(3) 0.0415(10) Uani 1.0 4 d . . . C48 C 0.85601(13) 0.6344(2) 0.83669(16) 0.0212(7) Uani 1.0 4 d . . . C49 C 0.83907(13) 0.5702(2) 0.78401(15) 0.0197(7) Uani 1.0 4 d . . . C50 C 0.78871(13) 0.5280(2) 0.78619(16) 0.0230(7) Uani 1.0 4 d . . . C51 C 0.79190(14) 0.4891(3) 0.84953(17) 0.0256(7) Uani 1.0 4 d . . . C52 C 0.80625(14) 0.5554(3) 0.90022(17) 0.0269(8) Uani 1.0 4 d . . . C53 C 0.85715(15) 0.5948(3) 0.90036(16) 0.0265(8) Uani 1.0 4 d . . . C54 C 0.94970(13) 0.6185(2) 0.86245(16) 0.0224(7) Uani 1.0 4 d . . . C55 C 0.99643(14) 0.6413(2) 0.84164(16) 0.0233(7) Uani 1.0 4 d . . . C56 C 1.03440(14) 0.7212(3) 0.78013(18) 0.0259(8) Uani 1.0 4 d . . . C57 C 1.08094(14) 0.6860(3) 0.80362(17) 0.0257(7) Uani 1.0 4 d . . . C58 C 1.13348(15) 0.5786(3) 0.87223(18) 0.0295(8) Uani 1.0 4 d . . . C59 C 1.13672(16) 0.5145(3) 0.91307(19) 0.0329(9) Uani 1.0 4 d . . . C60 C 1.09339(16) 0.4908(3) 0.93337(18) 0.0329(9) Uani 1.0 4 d . . . C61 C 1.04831(15) 0.5330(3) 0.91263(17) 0.0272(8) Uani 1.0 4 d . . . C62 C 1.04339(13) 0.5986(2) 0.86845(16) 0.0224(7) Uani 1.0 4 d . . . C63 C 1.08667(14) 0.6210(3) 0.84820(17) 0.0244(7) Uani 1.0 4 d . . . C64 C 0.91314(14) 0.7538(2) 0.87007(16) 0.0234(7) Uani 1.0 4 d . . . C65 C 0.88778(13) 0.8277(2) 0.83145(16) 0.0212(7) Uani 1.0 4 d . . . C66 C 0.84516(15) 0.8846(3) 0.73519(18) 0.0279(8) Uani 1.0 4 d . . . C67 C 0.84299(16) 0.9614(3) 0.75950(19) 0.0319(9) Uani 1.0 4 d . . . C68 C 0.8693(2) 1.0564(3) 0.8505(3) 0.0497(13) Uani 1.0 4 d . . . C69 C 0.8934(3) 1.0667(4) 0.9129(3) 0.0588(15) Uani 1.0 4 d . . . C70 C 0.9143(2) 0.9983(3) 0.9505(3) 0.0493(13) Uani 1.0 4 d . . . C71 C 0.91151(16) 0.9195(3) 0.92586(19) 0.0346(9) Uani 1.0 4 d . . . C72 C 0.88805(14) 0.9070(3) 0.86127(18) 0.0264(8) Uani 1.0 4 d . . . C73 C 0.86598(16) 0.9756(3) 0.82359(19) 0.0327(9) Uani 1.0 4 d . . . C74 C 0.78954(13) 0.6582(2) 0.69808(16) 0.0223(7) Uani 1.0 4 d . . . C75 C 0.79211(14) 0.7141(2) 0.64432(16) 0.0228(7) Uani 1.0 4 d . . . C76 C 0.83960(17) 0.7738(3) 0.58377(18) 0.0333(9) Uani 1.0 4 d . . . C77 C 0.79775(19) 0.8075(3) 0.54343(18) 0.0364(10) Uani 1.0 4 d . . . C78 C 0.70487(19) 0.8371(3) 0.5166(2) 0.0409(11) Uani 1.0 4 d . . . C79 C 0.65954(19) 0.8277(3) 0.5304(2) 0.0416(11) Uani 1.0 4 d . . . C80 C 0.65607(18) 0.7808(3) 0.5824(3) 0.0384(10) Uani 1.0 4 d . . . C81 C 0.69859(15) 0.7427(3) 0.62010(19) 0.0294(8) Uani 1.0 4 d . . . C82 C 0.74632(15) 0.7510(3) 0.60681(17) 0.0267(8) Uani 1.0 4 d . . . C83 C 0.74961(17) 0.7989(3) 0.55454(18) 0.0313(9) Uani 1.0 4 d . . . C84 C 0.83903(13) 0.5425(2) 0.67591(16) 0.0224(7) Uani 1.0 4 d . . . C85 C 0.89150(13) 0.5296(2) 0.66627(15) 0.0211(7) Uani 1.0 4 d . . . C86 C 0.97273(15) 0.5788(3) 0.67178(19) 0.0306(8) Uani 1.0 4 d . . . C87 C 0.98432(15) 0.5126(3) 0.64056(18) 0.0290(8) Uani 1.0 4 d . . . C88 C 0.95716(15) 0.3777(3) 0.58685(17) 0.0279(8) Uani 1.0 4 d . . . C89 C 0.92064(17) 0.3181(3) 0.56764(18) 0.0319(9) Uani 1.0 4 d . . . C90 C 0.87347(17) 0.3259(3) 0.58097(19) 0.0325(9) Uani 1.0 4 d . . . C91 C 0.86342(15) 0.3936(3) 0.61321(17) 0.0272(8) Uani 1.0 4 d . . . C92 C 0.90032(14) 0.4567(2) 0.63376(15) 0.0227(7) Uani 1.0 4 d . . . C93 C 0.94806(14) 0.4482(3) 0.62047(16) 0.0242(7) Uani 1.0 4 d . . . C94 C 0.96364(15) 0.8935(3) 0.7205(2) 0.0316(8) Uani 1.0 4 d . . . C95 C 0.1043(2) 1.6384(4) 0.2026(3) 0.0504(12) Uani 1.0 4 d . . . H1 H 0.6226 1.0128 0.7155 0.0290 Uiso 1.0 4 calc R . . H2A H 0.7242 1.0657 0.7221 0.0329 Uiso 1.0 4 calc R . . H2B H 0.7100 0.9816 0.7523 0.0329 Uiso 1.0 4 calc R . . H3A H 0.7276 0.9524 0.6556 0.0438 Uiso 1.0 4 calc R . . H3B H 0.6697 0.9282 0.6517 0.0438 Uiso 1.0 4 calc R . . H4A H 0.6722 1.0055 0.5615 0.0450 Uiso 1.0 4 calc R . . H4B H 0.7001 1.0811 0.6047 0.0450 Uiso 1.0 4 calc R . . H5A H 0.5982 1.0247 0.5973 0.0438 Uiso 1.0 4 calc R . . H5B H 0.6110 1.1094 0.5666 0.0438 Uiso 1.0 4 calc R . . H6 H 0.6521 1.1629 0.6667 0.0325 Uiso 1.0 4 calc R . . H7A H 0.7016 1.1871 0.7663 0.0293 Uiso 1.0 4 calc R . . H7B H 0.7270 1.1159 0.8153 0.0293 Uiso 1.0 4 calc R . . H9 H 0.6187 1.2765 0.9273 0.0378 Uiso 1.0 4 calc R . . H10 H 0.6902 1.3297 0.9951 0.0369 Uiso 1.0 4 calc R . . H11 H 0.7841 1.3655 1.0171 0.0372 Uiso 1.0 4 calc R . . H12 H 0.8599 1.3522 0.9903 0.0379 Uiso 1.0 4 calc R . . H13 H 0.8635 1.2750 0.9024 0.0357 Uiso 1.0 4 calc R . . H14 H 0.7912 1.2103 0.8407 0.0326 Uiso 1.0 4 calc R . . H17A H 0.6733 1.0564 0.8684 0.0306 Uiso 1.0 4 calc R . . H17B H 0.6591 0.9855 0.8162 0.0306 Uiso 1.0 4 calc R . . H19 H 0.4952 1.1311 0.8351 0.0402 Uiso 1.0 4 calc R . . H20 H 0.4775 1.0212 0.8921 0.0414 Uiso 1.0 4 calc R . . H21 H 0.5045 0.8824 0.9441 0.0400 Uiso 1.0 4 calc R . . H22 H 0.5615 0.7732 0.9652 0.0453 Uiso 1.0 4 calc R . . H23 H 0.6341 0.7758 0.9283 0.0427 Uiso 1.0 4 calc R . . H24 H 0.6518 0.8893 0.8743 0.0356 Uiso 1.0 4 calc R . . H27A H 0.5428 1.0452 0.6592 0.0362 Uiso 1.0 4 calc R . . H27B H 0.5231 1.1009 0.5977 0.0362 Uiso 1.0 4 calc R . . H29 H 0.4588 1.2568 0.7597 0.0405 Uiso 1.0 4 calc R . . H30 H 0.3796 1.1993 0.7238 0.0412 Uiso 1.0 4 calc R . . H31 H 0.3225 1.0919 0.6555 0.0425 Uiso 1.0 4 calc R . . H32 H 0.3134 0.9828 0.5858 0.0439 Uiso 1.0 4 calc R . . H33 H 0.3823 0.9411 0.5477 0.0415 Uiso 1.0 4 calc R . . H34 H 0.4597 1.0093 0.5791 0.0384 Uiso 1.0 4 calc R . . H37A H 0.5333 1.2500 0.6174 0.0386 Uiso 1.0 4 calc R . . H37B H 0.5783 1.2229 0.5880 0.0386 Uiso 1.0 4 calc R . . H39 H 0.6515 1.3732 0.7977 0.0432 Uiso 1.0 4 calc R . . H40 H 0.6703 1.4879 0.7464 0.0533 Uiso 1.0 4 calc R . . H41 H 0.6659 1.5602 0.6447 0.0914 Uiso 1.0 4 calc R . . H42 H 0.6422 1.5574 0.5366 0.1149 Uiso 1.0 4 calc R . . H43 H 0.6042 1.4386 0.4826 0.0955 Uiso 1.0 4 calc R . . H44 H 0.5843 1.3243 0.5354 0.0655 Uiso 1.0 4 calc R . . H48 H 0.8298 0.6796 0.8286 0.0255 Uiso 1.0 4 calc R . . H49 H 0.8658 0.5258 0.7915 0.0236 Uiso 1.0 4 calc R . . H50A H 0.7610 0.5699 0.7765 0.0276 Uiso 1.0 4 calc R . . H50B H 0.7799 0.4842 0.7537 0.0276 Uiso 1.0 4 calc R . . H51A H 0.7586 0.4643 0.8491 0.0307 Uiso 1.0 4 calc R . . H51B H 0.8178 0.4443 0.8583 0.0307 Uiso 1.0 4 calc R . . H52A H 0.8088 0.5299 0.9414 0.0322 Uiso 1.0 4 calc R . . H52B H 0.7795 0.5989 0.8926 0.0322 Uiso 1.0 4 calc R . . H53A H 0.8841 0.5517 0.9107 0.0318 Uiso 1.0 4 calc R . . H53B H 0.8659 0.6382 0.9332 0.0318 Uiso 1.0 4 calc R . . H54A H 0.9398 0.5604 0.8497 0.0269 Uiso 1.0 4 calc R . . H54B H 0.9584 0.6210 0.9086 0.0269 Uiso 1.0 4 calc R . . H56 H 1.0310 0.7637 0.7496 0.0311 Uiso 1.0 4 calc R . . H57 H 1.1094 0.7046 0.7904 0.0308 Uiso 1.0 4 calc R . . H58 H 1.1627 0.5949 0.8598 0.0354 Uiso 1.0 4 calc R . . H59 H 1.1680 0.4854 0.9282 0.0395 Uiso 1.0 4 calc R . . H60 H 1.0959 0.4455 0.9615 0.0395 Uiso 1.0 4 calc R . . H61 H 1.0201 0.5183 0.9278 0.0326 Uiso 1.0 4 calc R . . H64A H 0.9502 0.7650 0.8856 0.0280 Uiso 1.0 4 calc R . . H64B H 0.8996 0.7486 0.9069 0.0280 Uiso 1.0 4 calc R . . H66 H 0.8298 0.8762 0.6919 0.0334 Uiso 1.0 4 calc R . . H67 H 0.8261 1.0055 0.7335 0.0383 Uiso 1.0 4 calc R . . H68 H 0.8550 1.1030 0.8256 0.0597 Uiso 1.0 4 calc R . . H69 H 0.8959 1.1208 0.9308 0.0706 Uiso 1.0 4 calc R . . H70 H 0.9305 1.0066 0.9937 0.0591 Uiso 1.0 4 calc R . . H71 H 0.9253 0.8736 0.9519 0.0416 Uiso 1.0 4 calc R . . H84A H 0.8149 0.5567 0.6352 0.0268 Uiso 1.0 4 calc R . . H84B H 0.8276 0.4892 0.6899 0.0268 Uiso 1.0 4 calc R . . H86 H 0.9977 0.6211 0.6855 0.0367 Uiso 1.0 4 calc R . . H87 H 1.0166 0.5094 0.6322 0.0348 Uiso 1.0 4 calc R . . H88 H 0.9890 0.3720 0.5776 0.0335 Uiso 1.0 4 calc R . . H89 H 0.9272 0.2710 0.5452 0.0382 Uiso 1.0 4 calc R . . H90 H 0.8483 0.2840 0.5675 0.0390 Uiso 1.0 4 calc R . . H91 H 0.8313 0.3981 0.6218 0.0327 Uiso 1.0 4 calc R . . H74A H 0.7843 0.6930 0.7325 0.0268 Uiso 1.0 4 calc R . . H74B H 0.7599 0.6205 0.6842 0.0268 Uiso 1.0 4 calc R . . H76 H 0.8720 0.7829 0.5767 0.0399 Uiso 1.0 4 calc R . . H77 H 0.8009 0.8370 0.5077 0.0436 Uiso 1.0 4 calc R . . H78 H 0.7066 0.8694 0.4814 0.0490 Uiso 1.0 4 calc R . . H79 H 0.6298 0.8532 0.5045 0.0499 Uiso 1.0 4 calc R . . H80 H 0.6242 0.7755 0.5916 0.0461 Uiso 1.0 4 calc R . . H81 H 0.6960 0.7108 0.6550 0.0352 Uiso 1.0 4 calc R . . H47A H 0.4946 1.3704 0.7374 0.0498 Uiso 1.0 4 calc R . . H47B H 0.5487 1.4161 0.7510 0.0498 Uiso 1.0 4 calc R . . H47C H 0.5121 1.4336 0.7949 0.0498 Uiso 1.0 4 calc R . . H94A H 0.9918 0.8778 0.7565 0.0380 Uiso 1.0 4 calc R . . H94B H 0.9374 0.9226 0.7350 0.0380 Uiso 1.0 4 calc R . . H94C H 0.9764 0.9304 0.6931 0.0380 Uiso 1.0 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cd1 0.02445(15) 0.01906(13) 0.02354(14) 0.00133(9) 0.00675(10) 0.00073(8) Cd2 0.02103(14) 0.01733(12) 0.01995(13) -0.00103(8) 0.00755(10) -0.00084(8) Cl1 0.0452(7) 0.0691(8) 0.0471(7) -0.0186(6) 0.0301(6) -0.0133(6) Cl2 0.0756(10) 0.0304(6) 0.1677(18) 0.0160(6) 0.0964(12) 0.0235(8) Cl3 0.0339(6) 0.0443(6) 0.0461(6) -0.0024(5) 0.0225(5) 0.0029(5) Cl4 0.0428(6) 0.0491(6) 0.0284(5) 0.0067(5) 0.0161(5) -0.0029(4) O1 0.0372(16) 0.0283(14) 0.0310(14) 0.0062(12) 0.0108(12) -0.0007(11) O2 0.0308(15) 0.0276(13) 0.0278(13) -0.0038(11) 0.0106(11) 0.0023(11) O3 0.064(3) 0.090(4) 0.061(3) -0.003(3) 0.038(2) -0.013(3) O4 0.156(7) 0.072(4) 0.278(10) -0.048(4) 0.163(7) -0.075(5) O5 0.169(8) 0.245(10) 0.057(4) -0.055(7) 0.020(4) 0.052(5) O6 0.050(3) 0.088(4) 0.175(6) -0.019(3) 0.066(4) -0.038(4) O7 0.114(5) 0.069(4) 0.435(15) -0.037(4) 0.201(8) -0.061(6) O8 0.165(6) 0.051(3) 0.147(5) 0.057(3) 0.124(5) 0.046(3) O9 0.055(3) 0.050(3) 0.096(4) 0.0049(19) 0.021(3) 0.016(3) O10 0.091(4) 0.050(3) 0.116(4) 0.028(2) 0.080(4) 0.025(3) O11 0.049(3) 0.085(3) 0.050(3) 0.023(2) 0.0204(18) 0.017(2) O12 0.038(2) 0.071(3) 0.110(4) 0.0134(19) 0.041(3) 0.034(3) O13 0.119(5) 0.069(3) 0.093(4) -0.049(3) 0.067(4) -0.022(3) O14 0.072(3) 0.075(3) 0.048(3) 0.010(3) 0.026(2) 0.0032(19) O15 0.076(3) 0.088(3) 0.0353(19) 0.009(3) 0.0144(19) -0.0022(19) O16 0.069(4) 0.138(5) 0.074(4) 0.056(4) 0.011(3) -0.011(3) O17 0.072(3) 0.090(4) 0.073(3) 0.022(3) 0.024(3) -0.037(3) O18 0.138(6) 0.116(5) 0.103(5) -0.064(5) 0.063(4) -0.006(4) O19 0.069(3) 0.041(2) 0.102(4) 0.007(2) 0.002(3) 0.005(3) O20 0.186(7) 0.065(3) 0.068(3) -0.053(4) 0.050(4) -0.001(3) O21 0.052(3) 0.306(10) 0.183(6) 0.095(5) 0.073(4) 0.204(7) O22 0.388(15) 0.153(7) 0.117(6) 0.163(9) 0.157(8) 0.073(5) O23 0.190(8) 0.194(8) 0.090(4) -0.149(7) -0.018(5) 0.059(5) N1 0.0256(16) 0.0200(14) 0.0216(14) -0.0010(11) 0.0072(12) 0.0006(11) N2 0.0291(17) 0.0240(15) 0.0262(15) 0.0021(12) 0.0075(13) -0.0009(12) N3 0.0266(17) 0.0276(15) 0.0253(15) 0.0026(13) 0.0087(13) -0.0022(12) N4 0.0248(16) 0.0263(15) 0.0318(16) 0.0013(12) 0.0108(13) 0.0033(13) N5 0.0273(17) 0.0286(16) 0.0330(17) 0.0032(13) 0.0037(14) -0.0019(13) N6 0.0360(19) 0.0217(15) 0.0335(17) -0.0006(13) 0.0158(15) 0.0024(13) N7 0.0202(15) 0.0196(14) 0.0231(14) -0.0020(11) 0.0056(12) -0.0005(11) N8 0.0216(14) 0.0193(13) 0.0188(13) 0.0005(11) 0.0066(11) -0.0008(11) N9 0.0188(15) 0.0239(15) 0.0236(15) -0.0015(11) 0.0038(12) 0.0020(11) N10 0.0274(16) 0.0221(14) 0.0235(15) 0.0014(12) 0.0117(13) -0.0009(12) N11 0.0319(18) 0.0264(15) 0.0221(15) -0.0042(13) 0.0067(13) -0.0005(12) N12 0.0237(15) 0.0216(14) 0.0287(16) 0.0001(12) 0.0088(13) -0.0054(12) C1 0.0268(18) 0.0242(17) 0.0211(16) 0.0026(14) 0.0060(14) -0.0004(13) C2 0.031(2) 0.0259(18) 0.0265(18) 0.0044(15) 0.0099(15) -0.0038(14) C3 0.046(3) 0.033(2) 0.031(2) 0.0098(18) 0.0119(18) -0.0069(16) C4 0.045(3) 0.043(3) 0.0266(19) 0.0115(19) 0.0119(18) -0.0037(17) C5 0.044(3) 0.040(3) 0.0245(19) 0.0089(19) 0.0074(17) -0.0056(16) C6 0.030(2) 0.0268(18) 0.0260(18) 0.0056(15) 0.0093(15) -0.0002(14) C7 0.0265(18) 0.0232(17) 0.0246(17) -0.0016(14) 0.0091(14) -0.0024(13) C8 0.0283(19) 0.0209(16) 0.0227(17) 0.0014(13) 0.0086(15) 0.0011(13) C9 0.032(2) 0.034(2) 0.032(2) 0.0052(16) 0.0140(17) -0.0040(16) C10 0.037(3) 0.032(2) 0.0238(18) 0.0045(16) 0.0093(16) -0.0045(14) C11 0.040(3) 0.0256(18) 0.0249(18) 0.0011(16) 0.0045(16) -0.0002(14) C12 0.034(3) 0.0227(18) 0.033(2) -0.0009(15) 0.0012(16) 0.0040(15) C13 0.027(2) 0.0251(18) 0.036(2) -0.0019(15) 0.0070(16) 0.0060(15) C14 0.029(2) 0.0223(17) 0.0314(19) -0.0008(14) 0.0105(16) -0.0009(14) C15 0.0271(19) 0.0197(16) 0.0232(17) 0.0016(13) 0.0045(14) 0.0023(13) C16 0.032(2) 0.0204(17) 0.0235(17) 0.0037(14) 0.0051(15) 0.0037(13) C17 0.0275(19) 0.0217(16) 0.0285(18) 0.0014(14) 0.0098(15) 0.0030(14) C18 0.0232(17) 0.0225(16) 0.0231(17) -0.0005(13) 0.0052(14) -0.0008(13) C19 0.0225(19) 0.035(2) 0.044(3) 0.0042(16) 0.0096(17) 0.0054(17) C20 0.025(2) 0.036(2) 0.045(3) -0.0022(16) 0.0131(17) 0.0028(18) C21 0.029(2) 0.036(2) 0.036(2) -0.0059(16) 0.0114(17) 0.0064(17) C22 0.043(3) 0.035(3) 0.038(3) -0.0089(18) 0.0145(19) 0.0079(18) C23 0.041(3) 0.0255(19) 0.043(3) 0.0023(17) 0.0170(19) 0.0077(17) C24 0.036(2) 0.0258(18) 0.0287(19) 0.0032(16) 0.0104(16) 0.0038(15) C25 0.0265(19) 0.0254(17) 0.0235(17) -0.0045(14) 0.0066(14) -0.0026(14) C26 0.0258(19) 0.0282(18) 0.0312(19) -0.0054(15) 0.0073(15) -0.0001(15) C27 0.032(2) 0.0291(19) 0.0270(18) 0.0014(16) 0.0032(16) -0.0045(15) C28 0.0285(19) 0.0255(17) 0.0274(18) 0.0022(15) 0.0036(15) 0.0020(14) C29 0.031(3) 0.031(2) 0.037(3) 0.0052(16) 0.0054(17) -0.0047(16) C30 0.027(2) 0.034(2) 0.039(3) 0.0050(16) 0.0042(17) 0.0007(17) C31 0.030(2) 0.031(2) 0.041(3) 0.0021(16) 0.0021(17) 0.0073(17) C32 0.031(3) 0.029(2) 0.041(3) -0.0038(16) -0.0036(18) 0.0057(17) C33 0.037(3) 0.0265(19) 0.034(2) -0.0020(16) -0.0013(17) 0.0028(16) C34 0.035(3) 0.0260(18) 0.031(2) 0.0009(16) 0.0011(16) 0.0027(15) C35 0.031(2) 0.0236(18) 0.0292(19) 0.0030(15) 0.0011(16) 0.0053(14) C36 0.030(2) 0.0242(18) 0.034(2) 0.0020(15) 0.0005(16) 0.0065(15) C37 0.036(3) 0.031(2) 0.0295(19) 0.0089(17) 0.0092(17) 0.0057(16) C38 0.028(2) 0.0276(18) 0.033(2) 0.0080(15) 0.0126(16) 0.0096(15) C39 0.038(3) 0.0260(19) 0.047(3) -0.0038(17) 0.0164(19) -0.0041(17) C40 0.032(3) 0.030(3) 0.072(4) -0.0058(17) 0.017(3) 0.009(2) C41 0.054(4) 0.059(4) 0.108(6) -0.016(3) 0.010(4) 0.047(4) C42 0.067(5) 0.104(6) 0.110(6) -0.019(4) 0.012(4) 0.078(5) C43 0.058(4) 0.107(6) 0.068(4) -0.015(4) 0.007(3) 0.056(4) C44 0.031(3) 0.077(4) 0.055(3) 0.004(3) 0.011(3) 0.035(3) C45 0.025(2) 0.044(3) 0.048(3) 0.0050(17) 0.0122(18) 0.025(2) C46 0.030(3) 0.040(3) 0.073(4) -0.0021(19) 0.014(3) 0.027(3) C47 0.050(3) 0.032(2) 0.044(3) 0.0130(19) 0.016(2) 0.0017(18) C48 0.0209(17) 0.0209(16) 0.0221(16) -0.0015(13) 0.0064(13) 0.0003(13) C49 0.0197(16) 0.0183(15) 0.0209(16) 0.0010(12) 0.0053(13) 0.0022(12) C50 0.0232(17) 0.0221(16) 0.0256(17) -0.0033(13) 0.0099(14) 0.0005(13) C51 0.0271(19) 0.0231(17) 0.0284(18) -0.0047(14) 0.0106(15) 0.0033(14) C52 0.0281(19) 0.0302(18) 0.0252(17) -0.0029(15) 0.0123(15) 0.0036(14) C53 0.031(2) 0.0282(18) 0.0218(17) -0.0049(15) 0.0098(15) 0.0028(14) C54 0.0210(17) 0.0222(16) 0.0223(16) -0.0011(13) 0.0027(13) 0.0039(13) C55 0.0252(18) 0.0197(16) 0.0238(17) -0.0040(13) 0.0049(14) -0.0021(13) C56 0.0234(18) 0.0255(17) 0.0290(18) -0.0024(14) 0.0075(15) 0.0033(14) C57 0.0198(17) 0.0290(18) 0.0280(18) -0.0024(14) 0.0059(14) -0.0002(14) C58 0.0232(19) 0.0285(18) 0.033(2) -0.0008(15) 0.0008(15) -0.0063(15) C59 0.028(2) 0.032(2) 0.033(2) 0.0044(16) -0.0009(16) -0.0031(16) C60 0.038(3) 0.0265(19) 0.0280(19) 0.0029(16) -0.0006(17) 0.0028(15) C61 0.0290(19) 0.0243(17) 0.0264(18) -0.0013(14) 0.0047(15) 0.0014(14) C62 0.0226(17) 0.0197(16) 0.0233(16) -0.0018(13) 0.0033(14) -0.0016(13) C63 0.0234(18) 0.0216(16) 0.0260(17) -0.0007(13) 0.0030(14) -0.0038(13) C64 0.0264(18) 0.0225(16) 0.0207(16) -0.0026(14) 0.0056(14) -0.0026(13) C65 0.0212(17) 0.0210(16) 0.0238(16) -0.0018(13) 0.0102(14) -0.0043(13) C66 0.029(2) 0.0279(18) 0.0269(18) 0.0026(15) 0.0087(15) 0.0004(14) C67 0.036(3) 0.0256(19) 0.035(2) 0.0090(16) 0.0105(17) 0.0018(15) C68 0.060(4) 0.029(3) 0.053(3) 0.017(2) 0.003(3) -0.010(2) C69 0.073(4) 0.035(3) 0.060(4) 0.016(3) 0.003(3) -0.020(3) C70 0.058(3) 0.043(3) 0.041(3) 0.009(3) 0.004(3) -0.020(2) C71 0.036(3) 0.034(2) 0.033(2) 0.0036(17) 0.0076(17) -0.0098(16) C72 0.0219(18) 0.0261(18) 0.0332(19) 0.0010(14) 0.0108(15) -0.0062(15) C73 0.033(2) 0.0280(19) 0.037(2) 0.0060(16) 0.0106(17) -0.0055(16) C74 0.0214(17) 0.0216(16) 0.0243(17) 0.0028(13) 0.0071(14) 0.0026(13) C75 0.0271(19) 0.0207(16) 0.0198(16) -0.0003(13) 0.0049(14) -0.0012(13) C76 0.039(3) 0.037(2) 0.0240(18) -0.0080(18) 0.0097(17) 0.0035(16) C77 0.055(3) 0.031(2) 0.0205(18) -0.0062(18) 0.0051(18) 0.0051(15) C78 0.054(3) 0.027(2) 0.031(2) 0.0013(19) -0.0073(19) 0.0029(16) C79 0.047(3) 0.026(2) 0.038(3) 0.0063(18) -0.012(2) -0.0029(17) C80 0.034(3) 0.0275(19) 0.046(3) 0.0070(17) -0.0026(19) -0.0076(18) C81 0.029(2) 0.0224(17) 0.033(2) 0.0036(15) 0.0013(16) -0.0018(15) C82 0.030(2) 0.0200(16) 0.0259(18) 0.0012(14) 0.0007(15) -0.0034(13) C83 0.041(3) 0.0239(18) 0.0230(18) -0.0013(16) -0.0010(16) -0.0002(14) C84 0.0245(18) 0.0220(16) 0.0219(16) -0.0033(13) 0.0087(14) -0.0040(13) C85 0.0249(18) 0.0193(15) 0.0190(15) -0.0002(13) 0.0059(13) 0.0001(12) C86 0.0253(19) 0.0269(18) 0.041(3) -0.0035(15) 0.0111(17) -0.0081(16) C87 0.0236(18) 0.0274(18) 0.038(2) 0.0022(15) 0.0115(16) -0.0050(15) C88 0.031(2) 0.0240(18) 0.0304(19) 0.0076(15) 0.0107(16) 0.0012(14) C89 0.045(3) 0.0230(17) 0.031(2) 0.0015(16) 0.0147(18) -0.0053(15) C90 0.044(3) 0.0255(19) 0.032(2) -0.0107(17) 0.0173(18) -0.0096(15) C91 0.031(2) 0.0283(18) 0.0259(18) -0.0057(15) 0.0132(15) -0.0044(14) C92 0.0302(19) 0.0196(16) 0.0186(16) 0.0018(14) 0.0070(14) 0.0009(12) C93 0.0280(19) 0.0230(17) 0.0215(16) 0.0038(14) 0.0064(14) 0.0020(13) C94 0.030(2) 0.0242(18) 0.042(3) -0.0045(15) 0.0113(17) 0.0020(16) C95 0.053(3) 0.052(3) 0.045(3) 0.016(3) 0.012(3) -0.003(3) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2006)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Cd1 O1 2.434(3) yes . . Cd1 N1 2.417(3) yes . . Cd1 N2 2.428(4) yes . . Cd1 N3 2.447(3) yes . . Cd1 N4 2.319(4) yes . . Cd1 N5 2.411(4) yes . . Cd1 N6 2.330(4) yes . . Cd2 O2 2.407(3) yes . . Cd2 N7 2.417(3) yes . . Cd2 N8 2.419(3) yes . . Cd2 N9 2.449(3) yes . . Cd2 N10 2.339(4) yes . . Cd2 N11 2.432(3) yes . . Cd2 N12 2.314(4) yes . . Cl1 O3 1.381(5) yes . . Cl1 O4 1.369(6) yes . . Cl1 O5 1.438(7) yes . . Cl1 O6 1.401(5) yes . . Cl2 O7 1.412(8) yes . . Cl2 O8 1.439(6) yes . . Cl2 O9 1.448(6) yes . . Cl2 O10 1.430(5) yes . . Cl3 O11 1.441(5) yes . . Cl3 O12 1.420(5) yes . . Cl3 O13 1.415(5) yes . . Cl3 O14 1.423(5) yes . . Cl4 O15 1.418(4) yes . . Cl4 O16 1.436(6) yes . . Cl4 O17 1.406(5) yes . . Cl4 O18 1.412(8) yes . . O1 C47 1.433(5) yes . . O2 C94 1.448(5) yes . . O19 C95 1.387(7) yes . . N1 C1 1.502(5) yes . . N1 C7 1.486(5) yes . . N1 C17 1.482(5) yes . . N2 C6 1.493(6) yes . . N2 C27 1.477(5) yes . . N2 C37 1.474(5) yes . . N3 C8 1.320(6) yes . . N3 C9 1.374(6) yes . . N4 C18 1.316(5) yes . . N4 C19 1.370(6) yes . . N5 C28 1.324(5) yes . . N5 C29 1.372(7) yes . . N6 C38 1.320(6) yes . . N6 C39 1.369(5) yes . . N7 C48 1.499(5) yes . . N7 C54 1.475(5) yes . . N7 C64 1.476(5) yes . . N8 C49 1.500(5) yes . . N8 C74 1.469(5) yes . . N8 C84 1.481(5) yes . . N9 C55 1.323(5) yes . . N9 C56 1.370(6) yes . . N10 C65 1.316(5) yes . . N10 C66 1.382(5) yes . . N11 C75 1.320(6) yes . . N11 C76 1.368(6) yes . . N12 C85 1.317(5) yes . . N12 C86 1.371(6) yes . . C1 C2 1.534(6) yes . . C1 C6 1.531(5) yes . . C2 C3 1.525(6) yes . . C3 C4 1.522(6) yes . . C4 C5 1.535(7) yes . . C5 C6 1.538(6) yes . . C7 C8 1.510(6) yes . . C8 C15 1.429(5) yes . . C9 C10 1.352(6) yes . . C10 C16 1.414(7) yes . . C11 C12 1.371(7) yes . . C11 C16 1.410(6) yes . . C12 C13 1.400(6) yes . . C13 C14 1.372(5) yes . . C14 C15 1.417(6) yes . . C15 C16 1.423(6) yes . . C17 C18 1.533(6) yes . . C18 C25 1.436(6) yes . . C19 C20 1.364(7) yes . . C20 C26 1.417(6) yes . . C21 C22 1.358(7) yes . . C21 C26 1.413(6) yes . . C22 C23 1.402(8) yes . . C23 C24 1.365(6) yes . . C24 C25 1.410(6) yes . . C25 C26 1.419(6) yes . . C27 C28 1.518(7) yes . . C28 C35 1.424(6) yes . . C29 C30 1.354(6) yes . . C30 C36 1.420(6) yes . . C31 C32 1.362(6) yes . . C31 C36 1.418(6) yes . . C32 C33 1.420(7) yes . . C33 C34 1.364(6) yes . . C34 C35 1.420(6) yes . . C35 C36 1.416(7) yes . . C37 C38 1.514(6) yes . . C38 C45 1.428(7) yes . . C39 C40 1.358(7) yes . . C40 C46 1.411(8) yes . . C41 C42 1.370(12) yes . . C41 C46 1.416(9) yes . . C42 C43 1.403(11) yes . . C43 C44 1.372(10) yes . . C44 C45 1.415(7) yes . . C45 C46 1.419(7) yes . . C48 C49 1.534(5) yes . . C48 C53 1.546(6) yes . . C49 C50 1.544(6) yes . . C50 C51 1.523(6) yes . . C51 C52 1.522(5) yes . . C52 C53 1.524(6) yes . . C54 C55 1.515(6) yes . . C55 C62 1.431(5) yes . . C56 C57 1.357(5) yes . . C57 C63 1.419(6) yes . . C58 C59 1.359(6) yes . . C58 C63 1.416(6) yes . . C59 C60 1.428(7) yes . . C60 C61 1.368(6) yes . . C61 C62 1.422(5) yes . . C62 C63 1.420(6) yes . . C64 C65 1.516(5) yes . . C65 C72 1.434(6) yes . . C66 C67 1.354(6) yes . . C67 C73 1.411(6) yes . . C68 C69 1.374(8) yes . . C68 C73 1.421(7) yes . . C69 C70 1.403(7) yes . . C70 C71 1.372(7) yes . . C71 C72 1.419(6) yes . . C72 C73 1.416(6) yes . . C74 C75 1.512(6) yes . . C75 C82 1.427(5) yes . . C76 C77 1.357(6) yes . . C77 C83 1.408(8) yes . . C78 C79 1.362(8) yes . . C78 C83 1.419(6) yes . . C79 C80 1.406(7) yes . . C80 C81 1.375(6) yes . . C81 C82 1.418(7) yes . . C82 C83 1.418(6) yes . . C84 C85 1.518(6) yes . . C85 C92 1.431(5) yes . . C86 C87 1.354(6) yes . . C87 C93 1.416(5) yes . . C88 C89 1.363(6) yes . . C88 C93 1.415(6) yes . . C89 C90 1.403(7) yes . . C90 C91 1.370(6) yes . . C91 C92 1.412(5) yes . . C92 C93 1.418(6) yes . . C1 H1 1.000 no . . C2 H2A 0.990 no . . C2 H2B 0.990 no . . C3 H3A 0.990 no . . C3 H3B 0.990 no . . C4 H4A 0.990 no . . C4 H4B 0.990 no . . C5 H5A 0.990 no . . C5 H5B 0.990 no . . C6 H6 1.000 no . . C7 H7A 0.990 no . . C7 H7B 0.990 no . . C9 H9 0.950 no . . C10 H10 0.950 no . . C11 H11 0.950 no . . C12 H12 0.950 no . . C13 H13 0.950 no . . C14 H14 0.950 no . . C17 H17A 0.990 no . . C17 H17B 0.990 no . . C19 H19 0.950 no . . C20 H20 0.950 no . . C21 H21 0.950 no . . C22 H22 0.950 no . . C23 H23 0.950 no . . C24 H24 0.950 no . . C27 H27A 0.990 no . . C27 H27B 0.990 no . . C29 H29 0.950 no . . C30 H30 0.950 no . . C31 H31 0.950 no . . C32 H32 0.950 no . . C33 H33 0.950 no . . C34 H34 0.950 no . . C37 H37A 0.990 no . . C37 H37B 0.990 no . . C39 H39 0.950 no . . C40 H40 0.950 no . . C41 H41 0.950 no . . C42 H42 0.950 no . . C43 H43 0.950 no . . C44 H44 0.950 no . . C47 H47A 0.980 no . . C47 H47B 0.980 no . . C47 H47C 0.980 no . . C48 H48 1.000 no . . C49 H49 1.000 no . . C50 H50A 0.990 no . . C50 H50B 0.990 no . . C51 H51A 0.990 no . . C51 H51B 0.990 no . . C52 H52A 0.990 no . . C52 H52B 0.990 no . . C53 H53A 0.990 no . . C53 H53B 0.990 no . . C54 H54A 0.990 no . . C54 H54B 0.990 no . . C56 H56 0.950 no . . C57 H57 0.950 no . . C58 H58 0.950 no . . C59 H59 0.950 no . . C60 H60 0.950 no . . C61 H61 0.950 no . . C64 H64A 0.990 no . . C64 H64B 0.990 no . . C66 H66 0.950 no . . C67 H67 0.950 no . . C68 H68 0.950 no . . C69 H69 0.950 no . . C70 H70 0.950 no . . C71 H71 0.950 no . . C74 H74A 0.990 no . . C74 H74B 0.990 no . . C76 H76 0.950 no . . C77 H77 0.950 no . . C78 H78 0.950 no . . C79 H79 0.950 no . . C80 H80 0.950 no . . C81 H81 0.950 no . . C84 H84A 0.990 no . . C84 H84B 0.990 no . . C86 H86 0.950 no . . C87 H87 0.950 no . . C88 H88 0.950 no . . C89 H89 0.950 no . . C90 H90 0.950 no . . C91 H91 0.950 no . . C94 H94A 0.980 no . . C94 H94B 0.980 no . . C94 H94C 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 O1 Cd1 N1 150.46(9) yes . . . O1 Cd1 N2 131.04(10) yes . . . O1 Cd1 N3 82.31(10) yes . . . O1 Cd1 N4 105.08(12) yes . . . O1 Cd1 N5 81.43(11) yes . . . O1 Cd1 N6 79.64(12) yes . . . N1 Cd1 N2 73.77(10) yes . . . N1 Cd1 N3 68.21(10) yes . . . N1 Cd1 N4 74.22(12) yes . . . N1 Cd1 N5 127.09(11) yes . . . N1 Cd1 N6 98.02(12) yes . . . N2 Cd1 N3 134.51(12) yes . . . N2 Cd1 N4 109.48(11) yes . . . N2 Cd1 N5 68.91(12) yes . . . N2 Cd1 N6 71.26(12) yes . . . N3 Cd1 N4 83.47(11) yes . . . N3 Cd1 N5 156.33(13) yes . . . N3 Cd1 N6 90.01(11) yes . . . N4 Cd1 N5 84.29(12) yes . . . N4 Cd1 N6 171.29(11) yes . . . N5 Cd1 N6 103.80(12) yes . . . O2 Cd2 N7 131.72(9) yes . . . O2 Cd2 N8 149.69(9) yes . . . O2 Cd2 N9 80.86(10) yes . . . O2 Cd2 N10 81.27(11) yes . . . O2 Cd2 N11 81.23(10) yes . . . O2 Cd2 N12 104.90(11) yes . . . N7 Cd2 N8 74.65(10) yes . . . N7 Cd2 N9 68.54(11) yes . . . N7 Cd2 N10 71.36(11) yes . . . N7 Cd2 N11 133.71(12) yes . . . N7 Cd2 N12 108.24(11) yes . . . N8 Cd2 N9 128.11(10) yes . . . N8 Cd2 N10 97.56(11) yes . . . N8 Cd2 N11 68.48(11) yes . . . N8 Cd2 N12 73.43(11) yes . . . N9 Cd2 N10 103.65(10) yes . . . N9 Cd2 N11 157.74(13) yes . . . N9 Cd2 N12 84.66(10) yes . . . N10 Cd2 N11 86.54(11) yes . . . N10 Cd2 N12 170.50(11) yes . . . N11 Cd2 N12 87.29(11) yes . . . O3 Cl1 O4 109.1(5) yes . . . O3 Cl1 O5 107.9(4) yes . . . O3 Cl1 O6 113.9(4) yes . . . O4 Cl1 O5 108.9(5) yes . . . O4 Cl1 O6 112.3(5) yes . . . O5 Cl1 O6 104.5(5) yes . . . O7 Cl2 O8 111.7(4) yes . . . O7 Cl2 O9 111.1(6) yes . . . O7 Cl2 O10 108.6(5) yes . . . O8 Cl2 O9 109.4(4) yes . . . O8 Cl2 O10 107.4(3) yes . . . O9 Cl2 O10 108.5(3) yes . . . O11 Cl3 O12 108.7(3) yes . . . O11 Cl3 O13 111.2(3) yes . . . O11 Cl3 O14 109.2(3) yes . . . O12 Cl3 O13 108.2(4) yes . . . O12 Cl3 O14 110.9(3) yes . . . O13 Cl3 O14 108.7(4) yes . . . O15 Cl4 O16 107.2(3) yes . . . O15 Cl4 O17 111.3(3) yes . . . O15 Cl4 O18 110.9(3) yes . . . O16 Cl4 O17 107.8(3) yes . . . O16 Cl4 O18 111.3(4) yes . . . O17 Cl4 O18 108.4(4) yes . . . Cd1 O1 C47 122.6(3) yes . . . Cd2 O2 C94 124.3(3) yes . . . Cd1 N1 C1 112.20(19) yes . . . Cd1 N1 C7 103.6(2) yes . . . Cd1 N1 C17 109.1(3) yes . . . C1 N1 C7 111.6(3) yes . . . C1 N1 C17 110.3(3) yes . . . C7 N1 C17 109.8(3) yes . . . Cd1 N2 C6 110.5(2) yes . . . Cd1 N2 C27 108.3(3) yes . . . Cd1 N2 C37 105.8(3) yes . . . C6 N2 C27 112.9(3) yes . . . C6 N2 C37 109.6(4) yes . . . C27 N2 C37 109.6(3) yes . . . Cd1 N3 C8 110.3(3) yes . . . Cd1 N3 C9 128.0(3) yes . . . C8 N3 C9 118.5(3) yes . . . Cd1 N4 C18 117.3(3) yes . . . Cd1 N4 C19 123.1(3) yes . . . C18 N4 C19 119.5(4) yes . . . Cd1 N5 C28 114.1(3) yes . . . Cd1 N5 C29 123.6(3) yes . . . C28 N5 C29 118.3(4) yes . . . Cd1 N6 C38 117.2(3) yes . . . Cd1 N6 C39 122.6(3) yes . . . C38 N6 C39 119.8(4) yes . . . Cd2 N7 C48 109.28(19) yes . . . Cd2 N7 C54 108.0(3) yes . . . Cd2 N7 C64 105.8(2) yes . . . C48 N7 C54 112.5(3) yes . . . C48 N7 C64 111.1(3) yes . . . C54 N7 C64 109.8(3) yes . . . Cd2 N8 C49 110.27(18) yes . . . Cd2 N8 C74 104.2(2) yes . . . Cd2 N8 C84 109.2(3) yes . . . C49 N8 C74 112.1(3) yes . . . C49 N8 C84 110.4(3) yes . . . C74 N8 C84 110.5(3) yes . . . Cd2 N9 C55 111.5(3) yes . . . Cd2 N9 C56 124.2(3) yes . . . C55 N9 C56 118.7(4) yes . . . Cd2 N10 C65 113.7(3) yes . . . Cd2 N10 C66 123.3(3) yes . . . C65 N10 C66 119.2(4) yes . . . Cd2 N11 C75 110.2(3) yes . . . Cd2 N11 C76 126.6(3) yes . . . C75 N11 C76 119.1(4) yes . . . Cd2 N12 C85 117.7(3) yes . . . Cd2 N12 C86 122.4(3) yes . . . C85 N12 C86 119.6(4) yes . . . N1 C1 C2 113.1(3) yes . . . N1 C1 C6 112.0(3) yes . . . C2 C1 C6 110.7(4) yes . . . C1 C2 C3 112.1(3) yes . . . C2 C3 C4 109.5(4) yes . . . C3 C4 C5 109.5(4) yes . . . C4 C5 C6 111.2(3) yes . . . N2 C6 C1 111.9(4) yes . . . N2 C6 C5 113.8(3) yes . . . C1 C6 C5 110.3(4) yes . . . N1 C7 C8 112.9(4) yes . . . N3 C8 C7 117.6(3) yes . . . N3 C8 C15 122.5(4) yes . . . C7 C8 C15 119.9(4) yes . . . N3 C9 C10 123.3(5) yes . . . C9 C10 C16 119.7(4) yes . . . C12 C11 C16 120.3(4) yes . . . C11 C12 C13 120.6(4) yes . . . C12 C13 C14 120.8(5) yes . . . C13 C14 C15 120.0(4) yes . . . C8 C15 C14 123.1(4) yes . . . C8 C15 C16 117.9(4) yes . . . C14 C15 C16 119.0(4) yes . . . C10 C16 C11 123.1(4) yes . . . C10 C16 C15 117.7(4) yes . . . C11 C16 C15 119.3(4) yes . . . N1 C17 C18 115.3(3) yes . . . N4 C18 C17 119.2(4) yes . . . N4 C18 C25 122.2(4) yes . . . C17 C18 C25 118.2(3) yes . . . N4 C19 C20 122.9(4) yes . . . C19 C20 C26 119.2(5) yes . . . C22 C21 C26 120.8(5) yes . . . C21 C22 C23 120.0(5) yes . . . C22 C23 C24 121.2(4) yes . . . C23 C24 C25 120.0(5) yes . . . C18 C25 C24 123.3(4) yes . . . C18 C25 C26 117.7(4) yes . . . C24 C25 C26 119.0(4) yes . . . C20 C26 C21 122.6(5) yes . . . C20 C26 C25 118.3(4) yes . . . C21 C26 C25 119.0(4) yes . . . N2 C27 C28 112.8(4) yes . . . N5 C28 C27 118.3(4) yes . . . N5 C28 C35 123.0(4) yes . . . C27 C28 C35 118.7(4) yes . . . N5 C29 C30 123.5(4) yes . . . C29 C30 C36 119.3(5) yes . . . C32 C31 C36 120.1(5) yes . . . C31 C32 C33 120.5(4) yes . . . C32 C33 C34 120.7(4) yes . . . C33 C34 C35 120.0(5) yes . . . C28 C35 C34 123.0(4) yes . . . C28 C35 C36 117.7(4) yes . . . C34 C35 C36 119.2(4) yes . . . C30 C36 C31 122.4(5) yes . . . C30 C36 C35 118.1(4) yes . . . C31 C36 C35 119.5(4) yes . . . N2 C37 C38 113.3(3) yes . . . N6 C38 C37 117.3(4) yes . . . N6 C38 C45 122.8(4) yes . . . C37 C38 C45 119.8(4) yes . . . N6 C39 C40 122.1(5) yes . . . C39 C40 C46 119.6(5) yes . . . C42 C41 C46 120.2(6) yes . . . C41 C42 C43 120.5(8) yes . . . C42 C43 C44 121.5(7) yes . . . C43 C44 C45 118.6(6) yes . . . C38 C45 C44 122.7(5) yes . . . C38 C45 C46 116.6(5) yes . . . C44 C45 C46 120.7(5) yes . . . C40 C46 C41 122.4(5) yes . . . C40 C46 C45 119.1(5) yes . . . C41 C46 C45 118.5(6) yes . . . N7 C48 C49 111.2(3) yes . . . N7 C48 C53 112.8(3) yes . . . C49 C48 C53 110.6(3) yes . . . N8 C49 C48 111.5(3) yes . . . N8 C49 C50 112.5(3) yes . . . C48 C49 C50 110.8(3) yes . . . C49 C50 C51 112.5(3) yes . . . C50 C51 C52 109.7(3) yes . . . C51 C52 C53 109.9(4) yes . . . C48 C53 C52 112.3(3) yes . . . N7 C54 C55 113.2(3) yes . . . N9 C55 C54 118.5(3) yes . . . N9 C55 C62 122.2(4) yes . . . C54 C55 C62 119.2(3) yes . . . N9 C56 C57 123.7(4) yes . . . C56 C57 C63 119.2(4) yes . . . C59 C58 C63 120.2(4) yes . . . C58 C59 C60 120.4(4) yes . . . C59 C60 C61 120.5(4) yes . . . C60 C61 C62 120.4(4) yes . . . C55 C62 C61 123.2(4) yes . . . C55 C62 C63 118.2(4) yes . . . C61 C62 C63 118.5(4) yes . . . C57 C63 C58 122.2(4) yes . . . C57 C63 C62 117.8(4) yes . . . C58 C63 C62 120.0(4) yes . . . N7 C64 C65 114.5(3) yes . . . N10 C65 C64 118.6(3) yes . . . N10 C65 C72 122.1(3) yes . . . C64 C65 C72 119.2(3) yes . . . N10 C66 C67 122.7(4) yes . . . C66 C67 C73 119.7(4) yes . . . C69 C68 C73 119.6(5) yes . . . C68 C69 C70 120.8(5) yes . . . C69 C70 C71 120.9(5) yes . . . C70 C71 C72 119.8(4) yes . . . C65 C72 C71 122.6(4) yes . . . C65 C72 C73 117.9(4) yes . . . C71 C72 C73 119.4(4) yes . . . C67 C73 C68 122.3(4) yes . . . C67 C73 C72 118.2(4) yes . . . C68 C73 C72 119.5(4) yes . . . N8 C74 C75 112.5(4) yes . . . N11 C75 C74 118.3(3) yes . . . N11 C75 C82 122.5(4) yes . . . C74 C75 C82 119.1(4) yes . . . N11 C76 C77 122.6(5) yes . . . C76 C77 C83 120.0(4) yes . . . C79 C78 C83 120.2(5) yes . . . C78 C79 C80 121.1(4) yes . . . C79 C80 C81 120.3(5) yes . . . C80 C81 C82 120.0(4) yes . . . C75 C82 C81 123.0(4) yes . . . C75 C82 C83 117.6(4) yes . . . C81 C82 C83 119.4(4) yes . . . C77 C83 C78 122.9(4) yes . . . C77 C83 C82 118.0(4) yes . . . C78 C83 C82 119.1(5) yes . . . N8 C84 C85 115.3(3) yes . . . N12 C85 C84 119.6(4) yes . . . N12 C85 C92 121.7(4) yes . . . C84 C85 C92 118.6(3) yes . . . N12 C86 C87 122.9(4) yes . . . C86 C87 C93 119.6(4) yes . . . C89 C88 C93 120.6(4) yes . . . C88 C89 C90 120.3(4) yes . . . C89 C90 C91 120.6(4) yes . . . C90 C91 C92 120.7(4) yes . . . C85 C92 C91 123.2(4) yes . . . C85 C92 C93 118.3(4) yes . . . C91 C92 C93 118.5(4) yes . . . C87 C93 C88 122.8(4) yes . . . C87 C93 C92 117.8(4) yes . . . C88 C93 C92 119.4(4) yes . . . N1 C1 H1 106.867 no . . . C2 C1 H1 106.855 no . . . C6 C1 H1 106.872 no . . . C1 C2 H2A 109.190 no . . . C1 C2 H2B 109.180 no . . . C3 C2 H2A 109.191 no . . . C3 C2 H2B 109.180 no . . . H2A C2 H2B 107.891 no . . . C2 C3 H3A 109.763 no . . . C2 C3 H3B 109.772 no . . . C4 C3 H3A 109.758 no . . . C4 C3 H3B 109.761 no . . . H3A C3 H3B 108.232 no . . . C3 C4 H4A 109.764 no . . . C3 C4 H4B 109.771 no . . . C5 C4 H4A 109.771 no . . . C5 C4 H4B 109.771 no . . . H4A C4 H4B 108.226 no . . . C4 C5 H5A 109.398 no . . . C4 C5 H5B 109.389 no . . . C6 C5 H5A 109.390 no . . . C6 C5 H5B 109.389 no . . . H5A C5 H5B 108.015 no . . . N2 C6 H6 106.795 no . . . C1 C6 H6 106.789 no . . . C5 C6 H6 106.797 no . . . N1 C7 H7A 109.011 no . . . N1 C7 H7B 109.008 no . . . C8 C7 H7A 109.009 no . . . C8 C7 H7B 109.010 no . . . H7A C7 H7B 107.783 no . . . N3 C9 H9 118.365 no . . . C10 C9 H9 118.362 no . . . C9 C10 H10 120.119 no . . . C16 C10 H10 120.142 no . . . C12 C11 H11 119.837 no . . . C16 C11 H11 119.858 no . . . C11 C12 H12 119.721 no . . . C13 C12 H12 119.728 no . . . C12 C13 H13 119.578 no . . . C14 C13 H13 119.589 no . . . C13 C14 H14 119.989 no . . . C15 C14 H14 120.004 no . . . N1 C17 H17A 108.452 no . . . N1 C17 H17B 108.459 no . . . C18 C17 H17A 108.471 no . . . C18 C17 H17B 108.464 no . . . H17A C17 H17B 107.484 no . . . N4 C19 H19 118.540 no . . . C20 C19 H19 118.560 no . . . C19 C20 H20 120.373 no . . . C26 C20 H20 120.384 no . . . C22 C21 H21 119.617 no . . . C26 C21 H21 119.625 no . . . C21 C22 H22 120.021 no . . . C23 C22 H22 120.023 no . . . C22 C23 H23 119.379 no . . . C24 C23 H23 119.383 no . . . C23 C24 H24 119.994 no . . . C25 C24 H24 120.003 no . . . N2 C27 H27A 109.031 no . . . N2 C27 H27B 109.039 no . . . C28 C27 H27A 109.016 no . . . C28 C27 H27B 109.028 no . . . H27A C27 H27B 107.803 no . . . N5 C29 H29 118.238 no . . . C30 C29 H29 118.227 no . . . C29 C30 H30 120.361 no . . . C36 C30 H30 120.348 no . . . C32 C31 H31 119.974 no . . . C36 C31 H31 119.973 no . . . C31 C32 H32 119.741 no . . . C33 C32 H32 119.738 no . . . C32 C33 H33 119.677 no . . . C34 C33 H33 119.665 no . . . C33 C34 H34 119.977 no . . . C35 C34 H34 119.981 no . . . N2 C37 H37A 108.930 no . . . N2 C37 H37B 108.929 no . . . C38 C37 H37A 108.924 no . . . C38 C37 H37B 108.922 no . . . H37A C37 H37B 107.741 no . . . N6 C39 H39 118.960 no . . . C40 C39 H39 118.962 no . . . C39 C40 H40 120.209 no . . . C46 C40 H40 120.211 no . . . C42 C41 H41 119.895 no . . . C46 C41 H41 119.885 no . . . C41 C42 H42 119.728 no . . . C43 C42 H42 119.732 no . . . C42 C43 H43 119.238 no . . . C44 C43 H43 119.269 no . . . C43 C44 H44 120.704 no . . . C45 C44 H44 120.726 no . . . O1 C47 H47A 109.461 no . . . O1 C47 H47B 109.483 no . . . O1 C47 H47C 109.482 no . . . H47A C47 H47B 109.453 no . . . H47A C47 H47C 109.472 no . . . H47B C47 H47C 109.476 no . . . N7 C48 H48 107.338 no . . . C49 C48 H48 107.330 no . . . C53 C48 H48 107.317 no . . . N8 C49 H49 107.297 no . . . C48 C49 H49 107.284 no . . . C50 C49 H49 107.276 no . . . C49 C50 H50A 109.093 no . . . C49 C50 H50B 109.105 no . . . C51 C50 H50A 109.082 no . . . C51 C50 H50B 109.085 no . . . H50A C50 H50B 107.830 no . . . C50 C51 H51A 109.714 no . . . C50 C51 H51B 109.720 no . . . C52 C51 H51A 109.710 no . . . C52 C51 H51B 109.721 no . . . H51A C51 H51B 108.206 no . . . C51 C52 H52A 109.680 no . . . C51 C52 H52B 109.681 no . . . C53 C52 H52A 109.685 no . . . C53 C52 H52B 109.686 no . . . H52A C52 H52B 108.187 no . . . C48 C53 H53A 109.153 no . . . C48 C53 H53B 109.148 no . . . C52 C53 H53A 109.164 no . . . C52 C53 H53B 109.157 no . . . H53A C53 H53B 107.861 no . . . N7 C54 H54A 108.930 no . . . N7 C54 H54B 108.940 no . . . C55 C54 H54A 108.951 no . . . C55 C54 H54B 108.938 no . . . H54A C54 H54B 107.761 no . . . N9 C56 H56 118.159 no . . . C57 C56 H56 118.163 no . . . C56 C57 H57 120.387 no . . . C63 C57 H57 120.386 no . . . C59 C58 H58 119.900 no . . . C63 C58 H58 119.900 no . . . C58 C59 H59 119.819 no . . . C60 C59 H59 119.802 no . . . C59 C60 H60 119.791 no . . . C61 C60 H60 119.759 no . . . C60 C61 H61 119.821 no . . . C62 C61 H61 119.825 no . . . N7 C64 H64A 108.624 no . . . N7 C64 H64B 108.637 no . . . C65 C64 H64A 108.638 no . . . C65 C64 H64B 108.640 no . . . H64A C64 H64B 107.571 no . . . N10 C66 H66 118.658 no . . . C67 C66 H66 118.661 no . . . C66 C67 H67 120.153 no . . . C73 C67 H67 120.141 no . . . C69 C68 H68 120.192 no . . . C73 C68 H68 120.194 no . . . C68 C69 H69 119.577 no . . . C70 C69 H69 119.588 no . . . C69 C70 H70 119.578 no . . . C71 C70 H70 119.567 no . . . C70 C71 H71 120.108 no . . . C72 C71 H71 120.104 no . . . N8 C74 H74A 109.106 no . . . N8 C74 H74B 109.104 no . . . C75 C74 H74A 109.086 no . . . C75 C74 H74B 109.083 no . . . H74A C74 H74B 107.829 no . . . N11 C76 H76 118.703 no . . . C77 C76 H76 118.697 no . . . C76 C77 H77 120.003 no . . . C83 C77 H77 119.990 no . . . C79 C78 H78 119.904 no . . . C83 C78 H78 119.907 no . . . C78 C79 H79 119.477 no . . . C80 C79 H79 119.467 no . . . C79 C80 H80 119.827 no . . . C81 C80 H80 119.827 no . . . C80 C81 H81 120.023 no . . . C82 C81 H81 119.992 no . . . N8 C84 H84A 108.453 no . . . N8 C84 H84B 108.453 no . . . C85 C84 H84A 108.461 no . . . C85 C84 H84B 108.459 no . . . H84A C84 H84B 107.502 no . . . N12 C86 H86 118.550 no . . . C87 C86 H86 118.533 no . . . C86 C87 H87 120.182 no . . . C93 C87 H87 120.187 no . . . C89 C88 H88 119.717 no . . . C93 C88 H88 119.720 no . . . C88 C89 H89 119.886 no . . . C90 C89 H89 119.861 no . . . C89 C90 H90 119.725 no . . . C91 C90 H90 119.700 no . . . C90 C91 H91 119.632 no . . . C92 C91 H91 119.647 no . . . O2 C94 H94A 109.473 no . . . O2 C94 H94B 109.484 no . . . O2 C94 H94C 109.468 no . . . H94A C94 H94B 109.466 no . . . H94A C94 H94C 109.463 no . . . H94B C94 H94C 109.473 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O1 Cd1 N1 C1 -159.46(16) no . . . . O1 Cd1 N1 C7 -38.9(3) no . . . . O1 Cd1 N1 C17 78.0(3) no . . . . N1 Cd1 O1 C47 132.9(2) no . . . . O1 Cd1 N2 C6 143.99(15) no . . . . O1 Cd1 N2 C27 -91.92(19) no . . . . O1 Cd1 N2 C37 25.5(3) no . . . . N2 Cd1 O1 C47 -8.7(3) no . . . . O1 Cd1 N3 C8 -140.0(2) no . . . . O1 Cd1 N3 C9 19.3(3) no . . . . N3 Cd1 O1 C47 136.4(2) no . . . . O1 Cd1 N4 C18 -145.56(19) no . . . . O1 Cd1 N4 C19 33.8(3) no . . . . N4 Cd1 O1 C47 -142.57(19) no . . . . O1 Cd1 N5 C28 171.6(3) no . . . . O1 Cd1 N5 C29 -31.6(3) no . . . . N5 Cd1 O1 C47 -60.9(2) no . . . . O1 Cd1 N6 C38 -120.0(3) no . . . . O1 Cd1 N6 C39 52.3(3) no . . . . N6 Cd1 O1 C47 44.94(19) no . . . . N1 Cd1 N2 C6 -17.44(16) no . . . . N1 Cd1 N2 C27 106.64(17) no . . . . N1 Cd1 N2 C37 -135.96(19) no . . . . N2 Cd1 N1 C1 -8.61(16) no . . . . N2 Cd1 N1 C7 111.96(17) no . . . . N2 Cd1 N1 C17 -131.12(17) no . . . . N1 Cd1 N3 C8 38.17(18) no . . . . N1 Cd1 N3 C9 -162.5(3) no . . . . N3 Cd1 N1 C1 -163.1(2) no . . . . N3 Cd1 N1 C7 -42.56(15) no . . . . N3 Cd1 N1 C17 74.37(16) no . . . . N1 Cd1 N4 C18 3.77(18) no . . . . N1 Cd1 N4 C19 -176.9(3) no . . . . N4 Cd1 N1 C1 107.70(18) no . . . . N4 Cd1 N1 C7 -131.74(17) no . . . . N4 Cd1 N1 C17 -14.81(14) no . . . . N1 Cd1 N5 C28 -16.9(3) no . . . . N1 Cd1 N5 C29 139.9(2) no . . . . N5 Cd1 N1 C1 37.8(3) no . . . . N5 Cd1 N1 C7 158.34(15) no . . . . N5 Cd1 N1 C17 -84.74(19) no . . . . N1 Cd1 N6 C38 89.8(3) no . . . . N1 Cd1 N6 C39 -97.9(3) no . . . . N6 Cd1 N1 C1 -76.34(18) no . . . . N6 Cd1 N1 C7 44.22(17) no . . . . N6 Cd1 N1 C17 161.15(15) no . . . . N2 Cd1 N3 C8 2.8(3) no . . . . N2 Cd1 N3 C9 162.1(2) no . . . . N3 Cd1 N2 C6 16.6(3) no . . . . N3 Cd1 N2 C27 140.72(15) no . . . . N3 Cd1 N2 C37 -101.89(19) no . . . . N2 Cd1 N4 C18 69.7(2) no . . . . N2 Cd1 N4 C19 -110.9(2) no . . . . N4 Cd1 N2 C6 -83.65(19) no . . . . N4 Cd1 N2 C27 40.44(19) no . . . . N4 Cd1 N2 C37 157.83(16) no . . . . N2 Cd1 N5 C28 31.3(2) no . . . . N2 Cd1 N5 C29 -171.9(3) no . . . . N5 Cd1 N2 C6 -159.2(2) no . . . . N5 Cd1 N2 C27 -35.12(16) no . . . . N5 Cd1 N2 C37 82.27(18) no . . . . N2 Cd1 N6 C38 20.0(2) no . . . . N2 Cd1 N6 C39 -167.6(3) no . . . . N6 Cd1 N2 C6 87.16(19) no . . . . N6 Cd1 N2 C27 -148.75(19) no . . . . N6 Cd1 N2 C37 -31.36(16) no . . . . N3 Cd1 N4 C18 -65.4(2) no . . . . N3 Cd1 N4 C19 114.0(3) no . . . . N4 Cd1 N3 C8 113.7(2) no . . . . N4 Cd1 N3 C9 -86.9(3) no . . . . N3 Cd1 N5 C28 -141.3(3) no . . . . N3 Cd1 N5 C29 15.5(5) no . . . . N5 Cd1 N3 C8 173.1(2) no . . . . N5 Cd1 N3 C9 -27.6(5) no . . . . N3 Cd1 N6 C38 157.8(3) no . . . . N3 Cd1 N6 C39 -29.9(3) no . . . . N6 Cd1 N3 C8 -60.5(2) no . . . . N6 Cd1 N3 C9 98.9(3) no . . . . N4 Cd1 N5 C28 -82.2(3) no . . . . N4 Cd1 N5 C29 74.7(3) no . . . . N5 Cd1 N4 C18 134.9(3) no . . . . N5 Cd1 N4 C19 -45.7(3) no . . . . N5 Cd1 N6 C38 -41.6(3) no . . . . N5 Cd1 N6 C39 130.7(3) no . . . . N6 Cd1 N5 C28 94.6(3) no . . . . N6 Cd1 N5 C29 -108.6(3) no . . . . O2 Cd2 N7 C48 145.69(13) no . . . . O2 Cd2 N7 C54 -91.58(18) no . . . . O2 Cd2 N7 C64 26.0(3) no . . . . N7 Cd2 O2 C94 -11.8(3) no . . . . O2 Cd2 N8 C49 -164.93(15) no . . . . O2 Cd2 N8 C74 -44.5(3) no . . . . O2 Cd2 N8 C84 73.6(3) no . . . . N8 Cd2 O2 C94 133.54(19) no . . . . O2 Cd2 N9 C55 176.7(2) no . . . . O2 Cd2 N9 C56 -30.1(2) no . . . . N9 Cd2 O2 C94 -61.97(18) no . . . . O2 Cd2 N10 C65 -109.0(2) no . . . . O2 Cd2 N10 C66 48.4(2) no . . . . N10 Cd2 O2 C94 43.48(18) no . . . . O2 Cd2 N11 C75 -144.3(2) no . . . . O2 Cd2 N11 C76 12.4(3) no . . . . N11 Cd2 O2 C94 131.3(2) no . . . . O2 Cd2 N12 C85 -138.32(18) no . . . . O2 Cd2 N12 C86 36.4(2) no . . . . N12 Cd2 O2 C94 -143.90(18) no . . . . N7 Cd2 N8 C49 -11.08(15) no . . . . N7 Cd2 N8 C74 109.35(17) no . . . . N7 Cd2 N8 C84 -132.53(16) no . . . . N8 Cd2 N7 C48 -16.97(15) no . . . . N8 Cd2 N7 C54 105.76(16) no . . . . N8 Cd2 N7 C64 -136.68(17) no . . . . N7 Cd2 N9 C55 34.80(18) no . . . . N7 Cd2 N9 C56 -172.0(3) no . . . . N9 Cd2 N7 C48 -159.70(19) no . . . . N9 Cd2 N7 C54 -36.96(14) no . . . . N9 Cd2 N7 C64 80.60(16) no . . . . N7 Cd2 N10 C65 30.67(19) no . . . . N7 Cd2 N10 C66 -171.9(3) no . . . . N10 Cd2 N7 C48 86.72(17) no . . . . N10 Cd2 N7 C54 -150.55(18) no . . . . N10 Cd2 N7 C64 -32.99(15) no . . . . N7 Cd2 N11 C75 -2.6(3) no . . . . N7 Cd2 N11 C76 154.0(2) no . . . . N11 Cd2 N7 C48 21.0(3) no . . . . N11 Cd2 N7 C54 143.70(14) no . . . . N11 Cd2 N7 C64 -98.74(18) no . . . . N7 Cd2 N12 C85 77.3(2) no . . . . N7 Cd2 N12 C86 -108.0(2) no . . . . N12 Cd2 N7 C48 -83.28(17) no . . . . N12 Cd2 N7 C54 39.45(18) no . . . . N12 Cd2 N7 C64 157.01(15) no . . . . N8 Cd2 N9 C55 -13.1(3) no . . . . N8 Cd2 N9 C56 140.04(19) no . . . . N9 Cd2 N8 C49 34.7(3) no . . . . N9 Cd2 N8 C74 155.11(14) no . . . . N9 Cd2 N8 C84 -86.76(18) no . . . . N8 Cd2 N10 C65 101.6(2) no . . . . N8 Cd2 N10 C66 -101.0(3) no . . . . N10 Cd2 N8 C49 -79.31(17) no . . . . N10 Cd2 N8 C74 41.12(17) no . . . . N10 Cd2 N8 C84 159.24(14) no . . . . N8 Cd2 N11 C75 36.96(18) no . . . . N8 Cd2 N11 C76 -166.4(3) no . . . . N11 Cd2 N8 C49 -162.5(2) no . . . . N11 Cd2 N8 C74 -42.11(15) no . . . . N11 Cd2 N8 C84 76.01(16) no . . . . N8 Cd2 N12 C85 10.21(18) no . . . . N8 Cd2 N12 C86 -175.1(3) no . . . . N12 Cd2 N8 C49 103.77(17) no . . . . N12 Cd2 N8 C74 -135.80(17) no . . . . N12 Cd2 N8 C84 -17.67(14) no . . . . N9 Cd2 N10 C65 -30.7(3) no . . . . N9 Cd2 N10 C66 126.7(2) no . . . . N10 Cd2 N9 C55 98.1(2) no . . . . N10 Cd2 N9 C56 -108.7(3) no . . . . N9 Cd2 N11 C75 179.00(19) no . . . . N9 Cd2 N11 C76 -24.4(5) no . . . . N11 Cd2 N9 C55 -146.5(3) no . . . . N11 Cd2 N9 C56 6.7(5) no . . . . N9 Cd2 N12 C85 142.6(2) no . . . . N9 Cd2 N12 C86 -42.6(2) no . . . . N12 Cd2 N9 C55 -77.2(2) no . . . . N12 Cd2 N9 C56 76.0(3) no . . . . N10 Cd2 N11 C75 -62.6(2) no . . . . N10 Cd2 N11 C76 94.0(3) no . . . . N11 Cd2 N10 C65 169.4(3) no . . . . N11 Cd2 N10 C66 -33.2(3) no . . . . N11 Cd2 N12 C85 -58.1(2) no . . . . N11 Cd2 N12 C86 116.6(2) no . . . . N12 Cd2 N11 C75 110.2(2) no . . . . N12 Cd2 N11 C76 -93.2(3) no . . . . Cd1 N1 C1 C2 159.46(18) no . . . . Cd1 N1 C1 C6 33.5(4) no . . . . Cd1 N1 C7 C8 46.9(3) no . . . . Cd1 N1 C17 C18 24.0(3) no . . . . C1 N1 C7 C8 167.9(3) no . . . . C7 N1 C1 C2 43.6(4) no . . . . C7 N1 C1 C6 -82.3(4) no . . . . C1 N1 C17 C18 -99.7(4) no . . . . C17 N1 C1 C2 -78.7(4) no . . . . C17 N1 C1 C6 155.3(3) no . . . . C7 N1 C17 C18 136.9(3) no . . . . C17 N1 C7 C8 -69.5(4) no . . . . Cd1 N2 C6 C1 41.6(3) no . . . . Cd1 N2 C6 C5 167.47(19) no . . . . Cd1 N2 C27 C28 37.7(3) no . . . . Cd1 N2 C37 C38 41.3(4) no . . . . C6 N2 C27 C28 160.4(3) no . . . . C27 N2 C6 C1 -79.9(4) no . . . . C27 N2 C6 C5 46.1(4) no . . . . C6 N2 C37 C38 -77.8(4) no . . . . C37 N2 C6 C1 157.7(3) no . . . . C37 N2 C6 C5 -76.3(4) no . . . . C27 N2 C37 C38 157.8(4) no . . . . C37 N2 C27 C28 -77.2(4) no . . . . Cd1 N3 C8 C7 -25.5(4) no . . . . Cd1 N3 C8 C15 155.0(3) no . . . . Cd1 N3 C9 C10 -155.9(3) no . . . . C8 N3 C9 C10 2.0(6) no . . . . C9 N3 C8 C7 173.0(3) no . . . . C9 N3 C8 C15 -6.5(5) no . . . . Cd1 N4 C18 C17 8.5(4) no . . . . Cd1 N4 C18 C25 -177.97(19) no . . . . Cd1 N4 C19 C20 -179.2(3) no . . . . C18 N4 C19 C20 0.1(6) no . . . . C19 N4 C18 C17 -170.9(3) no . . . . C19 N4 C18 C25 2.6(5) no . . . . Cd1 N5 C28 C27 -21.8(4) no . . . . Cd1 N5 C28 C35 156.2(3) no . . . . Cd1 N5 C29 C30 -153.8(3) no . . . . C28 N5 C29 C30 2.1(6) no . . . . C29 N5 C28 C27 -180.0(3) no . . . . C29 N5 C28 C35 -2.0(6) no . . . . Cd1 N6 C38 C37 -3.9(5) no . . . . Cd1 N6 C38 C45 172.5(3) no . . . . Cd1 N6 C39 C40 -169.5(3) no . . . . C38 N6 C39 C40 2.7(7) no . . . . C39 N6 C38 C37 -176.5(4) no . . . . C39 N6 C38 C45 -0.1(6) no . . . . Cd2 N7 C48 C49 43.2(3) no . . . . Cd2 N7 C48 C53 168.09(17) no . . . . Cd2 N7 C54 C55 38.1(3) no . . . . Cd2 N7 C64 C65 34.6(4) no . . . . C48 N7 C54 C55 158.8(3) no . . . . C54 N7 C48 C49 -76.8(3) no . . . . C54 N7 C48 C53 48.1(4) no . . . . C48 N7 C64 C65 -83.9(4) no . . . . C64 N7 C48 C49 159.6(3) no . . . . C64 N7 C48 C53 -75.5(3) no . . . . C54 N7 C64 C65 150.9(3) no . . . . C64 N7 C54 C55 -76.9(4) no . . . . Cd2 N8 C49 C48 37.9(3) no . . . . Cd2 N8 C49 C50 162.95(17) no . . . . Cd2 N8 C74 C75 46.0(3) no . . . . Cd2 N8 C84 C85 23.9(3) no . . . . C49 N8 C74 C75 165.2(3) no . . . . C74 N8 C49 C48 -77.7(3) no . . . . C74 N8 C49 C50 47.4(4) no . . . . C49 N8 C84 C85 -97.5(3) no . . . . C84 N8 C49 C48 158.6(3) no . . . . C84 N8 C49 C50 -76.3(4) no . . . . C74 N8 C84 C85 137.9(3) no . . . . C84 N8 C74 C75 -71.2(4) no . . . . Cd2 N9 C55 C54 -26.7(4) no . . . . Cd2 N9 C55 C62 151.7(3) no . . . . Cd2 N9 C56 C57 -149.9(3) no . . . . C55 N9 C56 C57 1.5(5) no . . . . C56 N9 C55 C54 178.5(3) no . . . . C56 N9 C55 C62 -3.1(5) no . . . . Cd2 N10 C65 C64 -22.2(4) no . . . . Cd2 N10 C65 C72 153.7(3) no . . . . Cd2 N10 C66 C67 -152.5(3) no . . . . C65 N10 C66 C67 3.8(6) no . . . . C66 N10 C65 C64 179.3(3) no . . . . C66 N10 C65 C72 -4.8(6) no . . . . Cd2 N11 C75 C74 -24.8(4) no . . . . Cd2 N11 C75 C82 154.9(3) no . . . . Cd2 N11 C76 C77 -154.9(3) no . . . . C75 N11 C76 C77 -0.1(6) no . . . . C76 N11 C75 C74 176.6(3) no . . . . C76 N11 C75 C82 -3.7(5) no . . . . Cd2 N12 C85 C84 -0.4(4) no . . . . Cd2 N12 C85 C92 175.54(18) no . . . . Cd2 N12 C86 C87 -174.4(3) no . . . . C85 N12 C86 C87 0.3(6) no . . . . C86 N12 C85 C84 -175.3(3) no . . . . C86 N12 C85 C92 0.7(5) no . . . . N1 C1 C2 C3 177.7(3) no . . . . N1 C1 C6 N2 -51.0(4) no . . . . N1 C1 C6 C5 -178.8(3) no . . . . C2 C1 C6 N2 -178.3(3) no . . . . C2 C1 C6 C5 53.9(4) no . . . . C6 C1 C2 C3 -55.6(4) no . . . . C1 C2 C3 C4 58.1(5) no . . . . C2 C3 C4 C5 -59.1(5) no . . . . C3 C4 C5 C6 59.4(5) no . . . . C4 C5 C6 N2 176.6(3) no . . . . C4 C5 C6 C1 -56.7(5) no . . . . N1 C7 C8 N3 -15.3(4) no . . . . N1 C7 C8 C15 164.1(3) no . . . . N3 C8 C15 C14 -173.6(3) no . . . . N3 C8 C15 C16 5.3(5) no . . . . C7 C8 C15 C14 6.9(5) no . . . . C7 C8 C15 C16 -174.1(3) no . . . . N3 C9 C10 C16 3.6(6) no . . . . C9 C10 C16 C11 175.3(4) no . . . . C9 C10 C16 C15 -4.6(6) no . . . . C12 C11 C16 C10 -179.4(3) no . . . . C12 C11 C16 C15 0.4(6) no . . . . C16 C11 C12 C13 -0.1(6) no . . . . C11 C12 C13 C14 -0.1(6) no . . . . C12 C13 C14 C15 -0.0(6) no . . . . C13 C14 C15 C8 179.2(3) no . . . . C13 C14 C15 C16 0.3(5) no . . . . C8 C15 C16 C10 0.4(5) no . . . . C8 C15 C16 C11 -179.5(3) no . . . . C14 C15 C16 C10 179.4(3) no . . . . C14 C15 C16 C11 -0.5(5) no . . . . N1 C17 C18 N4 -23.2(5) no . . . . N1 C17 C18 C25 163.1(3) no . . . . N4 C18 C25 C24 177.7(3) no . . . . N4 C18 C25 C26 -4.0(5) no . . . . C17 C18 C25 C24 -8.7(5) no . . . . C17 C18 C25 C26 169.6(3) no . . . . N4 C19 C20 C26 -1.4(6) no . . . . C19 C20 C26 C21 179.2(4) no . . . . C19 C20 C26 C25 -0.1(6) no . . . . C22 C21 C26 C20 178.9(4) no . . . . C22 C21 C26 C25 -1.8(6) no . . . . C26 C21 C22 C23 0.2(6) no . . . . C21 C22 C23 C24 1.5(6) no . . . . C22 C23 C24 C25 -1.7(6) no . . . . C23 C24 C25 C18 178.3(3) no . . . . C23 C24 C25 C26 0.1(5) no . . . . C18 C25 C26 C20 2.6(5) no . . . . C18 C25 C26 C21 -176.7(3) no . . . . C24 C25 C26 C20 -179.0(3) no . . . . C24 C25 C26 C21 1.6(5) no . . . . N2 C27 C28 N5 -11.8(5) no . . . . N2 C27 C28 C35 170.2(3) no . . . . N5 C28 C35 C34 -177.1(4) no . . . . N5 C28 C35 C36 -0.0(6) no . . . . C27 C28 C35 C34 0.8(6) no . . . . C27 C28 C35 C36 177.9(3) no . . . . N5 C29 C30 C36 -0.2(7) no . . . . C29 C30 C36 C31 177.0(4) no . . . . C29 C30 C36 C35 -1.9(6) no . . . . C32 C31 C36 C30 -177.4(4) no . . . . C32 C31 C36 C35 1.5(6) no . . . . C36 C31 C32 C33 -1.6(6) no . . . . C31 C32 C33 C34 -0.2(6) no . . . . C32 C33 C34 C35 2.0(6) no . . . . C33 C34 C35 C28 175.0(4) no . . . . C33 C34 C35 C36 -2.0(6) no . . . . C28 C35 C36 C30 2.0(5) no . . . . C28 C35 C36 C31 -177.0(3) no . . . . C34 C35 C36 C30 179.2(3) no . . . . C34 C35 C36 C31 0.2(6) no . . . . N2 C37 C38 N6 -27.5(6) no . . . . N2 C37 C38 C45 156.0(4) no . . . . N6 C38 C45 C44 178.9(4) no . . . . N6 C38 C45 C46 -3.0(6) no . . . . C37 C38 C45 C44 -4.8(7) no . . . . C37 C38 C45 C46 173.3(4) no . . . . N6 C39 C40 C46 -2.0(7) no . . . . C39 C40 C46 C41 178.8(4) no . . . . C39 C40 C46 C45 -1.2(7) no . . . . C42 C41 C46 C40 179.3(6) no . . . . C42 C41 C46 C45 -0.7(9) no . . . . C46 C41 C42 C43 -1.2(11) no . . . . C41 C42 C43 C44 2.2(11) no . . . . C42 C43 C44 C45 -1.2(10) no . . . . C43 C44 C45 C38 177.3(5) no . . . . C43 C44 C45 C46 -0.8(8) no . . . . C38 C45 C46 C40 3.5(7) no . . . . C38 C45 C46 C41 -176.5(4) no . . . . C44 C45 C46 C40 -178.3(4) no . . . . C44 C45 C46 C41 1.7(7) no . . . . N7 C48 C49 N8 -55.8(4) no . . . . N7 C48 C49 C50 178.1(3) no . . . . N7 C48 C53 C52 179.8(3) no . . . . C49 C48 C53 C52 -55.0(4) no . . . . C53 C48 C49 N8 178.0(3) no . . . . C53 C48 C49 C50 52.0(4) no . . . . N8 C49 C50 C51 179.7(3) no . . . . C48 C49 C50 C51 -54.8(4) no . . . . C49 C50 C51 C52 57.8(4) no . . . . C50 C51 C52 C53 -58.5(4) no . . . . C51 C52 C53 C48 58.2(4) no . . . . N7 C54 C55 N9 -7.9(4) no . . . . N7 C54 C55 C62 173.6(3) no . . . . N9 C55 C62 C61 -176.1(3) no . . . . N9 C55 C62 C63 1.5(5) no . . . . C54 C55 C62 C61 2.3(5) no . . . . C54 C55 C62 C63 180.0(3) no . . . . N9 C56 C57 C63 1.6(6) no . . . . C56 C57 C63 C58 176.7(3) no . . . . C56 C57 C63 C62 -3.0(5) no . . . . C59 C58 C63 C57 -177.5(4) no . . . . C59 C58 C63 C62 2.2(6) no . . . . C63 C58 C59 C60 -1.6(6) no . . . . C58 C59 C60 C61 -0.9(6) no . . . . C59 C60 C61 C62 2.7(6) no . . . . C60 C61 C62 C55 175.6(3) no . . . . C60 C61 C62 C63 -2.1(5) no . . . . C55 C62 C63 C57 1.6(5) no . . . . C55 C62 C63 C58 -178.2(3) no . . . . C61 C62 C63 C57 179.3(3) no . . . . C61 C62 C63 C58 -0.4(5) no . . . . N7 C64 C65 N10 -10.3(5) no . . . . N7 C64 C65 C72 173.7(3) no . . . . N10 C65 C72 C71 -175.5(4) no . . . . N10 C65 C72 C73 1.5(6) no . . . . C64 C65 C72 C71 0.4(6) no . . . . C64 C65 C72 C73 177.4(3) no . . . . N10 C66 C67 C73 0.6(7) no . . . . C66 C67 C73 C68 173.7(4) no . . . . C66 C67 C73 C72 -3.8(7) no . . . . C69 C68 C73 C67 -178.2(5) no . . . . C69 C68 C73 C72 -0.7(8) no . . . . C73 C68 C69 C70 -0.7(9) no . . . . C68 C69 C70 C71 0.5(10) no . . . . C69 C70 C71 C72 1.1(8) no . . . . C70 C71 C72 C65 174.5(5) no . . . . C70 C71 C72 C73 -2.4(7) no . . . . C65 C72 C73 C67 2.8(6) no . . . . C65 C72 C73 C68 -174.8(4) no . . . . C71 C72 C73 C67 179.9(4) no . . . . C71 C72 C73 C68 2.3(7) no . . . . N8 C74 C75 N11 -15.4(4) no . . . . N8 C74 C75 C82 164.9(3) no . . . . N11 C75 C82 C81 -175.1(3) no . . . . N11 C75 C82 C83 4.0(5) no . . . . C74 C75 C82 C81 4.6(5) no . . . . C74 C75 C82 C83 -176.3(3) no . . . . N11 C76 C77 C83 3.5(6) no . . . . C76 C77 C83 C78 175.8(4) no . . . . C76 C77 C83 C82 -3.0(6) no . . . . C79 C78 C83 C77 -178.8(4) no . . . . C79 C78 C83 C82 0.0(6) no . . . . C83 C78 C79 C80 0.5(6) no . . . . C78 C79 C80 C81 -0.7(7) no . . . . C79 C80 C81 C82 0.4(6) no . . . . C80 C81 C82 C75 179.2(4) no . . . . C80 C81 C82 C83 0.1(6) no . . . . C75 C82 C83 C77 -0.6(5) no . . . . C75 C82 C83 C78 -179.4(3) no . . . . C81 C82 C83 C77 178.6(3) no . . . . C81 C82 C83 C78 -0.3(5) no . . . . N8 C84 C85 N12 -17.1(5) no . . . . N8 C84 C85 C92 166.8(3) no . . . . N12 C85 C92 C91 -179.6(3) no . . . . N12 C85 C92 C93 -0.9(5) no . . . . C84 C85 C92 C91 -3.7(5) no . . . . C84 C85 C92 C93 175.0(3) no . . . . N12 C86 C87 C93 -0.9(6) no . . . . C86 C87 C93 C88 179.1(3) no . . . . C86 C87 C93 C92 0.6(5) no . . . . C89 C88 C93 C87 -178.9(3) no . . . . C89 C88 C93 C92 -0.4(5) no . . . . C93 C88 C89 C90 0.1(6) no . . . . C88 C89 C90 C91 0.2(6) no . . . . C89 C90 C91 C92 -0.1(6) no . . . . C90 C91 C92 C85 178.4(3) no . . . . C90 C91 C92 C93 -0.2(5) no . . . . C85 C92 C93 C87 0.3(5) no . . . . C85 C92 C93 C88 -178.2(3) no . . . . C91 C92 C93 C87 179.1(3) no . . . . C91 C92 C93 C88 0.5(5) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O1 C9 3.297(5) no . . O1 C29 3.208(5) no . . O1 C39 3.256(7) no . . O2 C56 3.212(5) no . . O2 C66 3.288(6) no . . O2 C76 3.171(5) no . . N3 C16 2.809(5) no . . N3 C17 3.063(5) no . . N3 C18 3.450(5) no . . N3 C39 3.441(6) no . . N4 C26 2.802(6) no . . N5 C19 3.351(6) no . . N5 C36 2.808(5) no . . N5 C37 3.173(7) no . . N5 C47 3.528(6) no . . N6 C6 3.372(5) no . . N6 C7 3.492(5) no . . N6 C8 3.544(5) no . . N6 C46 2.783(7) no . . N6 C47 3.250(7) no . . N9 C63 2.811(5) no . . N9 C64 3.139(6) no . . N9 C86 3.330(5) no . . N9 C94 3.549(5) no . . N10 C48 3.352(5) no . . N10 C73 2.800(6) no . . N10 C74 3.458(5) no . . N10 C75 3.444(5) no . . N10 C94 3.315(6) no . . N11 C66 3.352(5) no . . N11 C83 2.800(5) no . . N11 C84 3.099(5) no . . N11 C85 3.489(5) no . . N12 C55 3.600(5) no . . N12 C93 2.800(5) no . . C1 C4 2.957(7) no . . C1 C18 3.409(6) no . . C1 C27 3.185(5) no . . C2 C5 2.916(5) no . . C2 C7 2.846(6) no . . C2 C17 3.163(6) no . . C3 C6 2.963(6) no . . C5 C27 2.899(7) no . . C5 C37 3.129(7) no . . C6 C7 3.207(5) no . . C6 C38 3.116(6) no . . C7 C14 2.961(5) no . . C8 C10 2.747(6) no . . C8 C17 3.025(5) no . . C8 C39 3.521(6) no . . C9 C15 2.748(7) no . . C11 C14 2.800(6) no . . C12 C15 2.798(5) no . . C13 C16 2.795(7) no . . C17 C24 2.948(6) no . . C18 C20 2.759(7) no . . C19 C25 2.758(6) no . . C19 C29 3.390(6) no . . C21 C24 2.788(7) no . . C22 C25 2.797(6) no . . C23 C26 2.780(6) no . . C27 C34 2.930(6) no . . C28 C30 2.748(7) no . . C28 C37 3.095(7) no . . C29 C35 2.750(6) no . . C29 C47 3.412(6) no . . C31 C34 2.807(7) no . . C32 C35 2.799(6) no . . C33 C36 2.793(6) no . . C37 C44 2.949(8) no . . C38 C40 2.745(6) no . . C39 C45 2.772(7) no . . C39 C47 3.333(8) no . . C41 C44 2.816(9) no . . C42 C45 2.782(10) no . . C43 C46 2.795(9) no . . C48 C51 2.974(6) no . . C48 C65 3.232(5) no . . C48 C74 3.145(5) no . . C49 C52 2.970(6) no . . C49 C54 3.141(5) no . . C49 C85 3.376(6) no . . C50 C53 2.915(5) no . . C50 C74 2.870(5) no . . C50 C84 3.133(6) no . . C53 C54 2.897(6) no . . C53 C64 3.140(6) no . . C54 C61 2.952(5) no . . C55 C57 2.759(6) no . . C55 C64 3.100(6) no . . C56 C62 2.745(6) no . . C56 C86 3.413(6) no . . C56 C94 3.425(6) no . . C58 C61 2.808(7) no . . C59 C62 2.810(6) no . . C60 C63 2.793(6) no . . C64 C71 2.941(6) no . . C65 C67 2.755(5) no . . C66 C72 2.753(6) no . . C66 C75 3.475(5) no . . C66 C94 3.338(7) no . . C68 C71 2.812(7) no . . C69 C72 2.798(7) no . . C70 C73 2.796(6) no . . C74 C81 2.940(5) no . . C75 C77 2.740(6) no . . C75 C84 3.036(5) no . . C76 C82 2.753(7) no . . C78 C81 2.803(7) no . . C79 C82 2.794(6) no . . C80 C83 2.801(8) no . . C84 C91 2.935(6) no . . C85 C87 2.757(6) no . . C86 C92 2.747(6) no . . C88 C91 2.787(7) no . . C89 C92 2.805(6) no . . C90 C93 2.790(6) no . . Cl1 O1 3.597(4) no . . Cl4 O19 3.579(5) no . 4_675 O1 Cl1 3.597(4) no . . O1 O5 3.145(10) no . . O1 O6 3.037(8) no . . O2 O15 2.746(6) no . . O3 C22 3.566(7) no . 3_677 O3 C27 3.491(6) no . 4_575 O3 C34 3.524(7) no . 4_575 O4 C19 3.495(10) no . . O4 C22 3.496(12) no . 3_677 O4 C80 3.581(10) no . 2_656 O5 O1 3.145(10) no . . O5 C47 3.319(10) no . . O6 O1 3.037(8) no . . O6 C9 3.301(8) no . . O6 C33 3.259(7) no . 2_656 O6 C34 3.369(7) no . 2_656 O7 O21 3.425(12) no . 3_676 O7 N10 3.110(11) no . . O7 C48 3.420(8) no . . O7 C65 3.015(9) no . . O7 C66 3.400(12) no . . O7 C72 3.346(8) no . . O8 C2 3.374(7) no . . O8 C17 3.552(7) no . . O8 C24 3.277(9) no . . O9 O23 3.571(9) no . 3_676 O9 C23 3.406(7) no . . O9 C24 3.383(7) no . . O9 C31 3.519(6) no . 2_646 O9 C78 3.455(7) no . 4_565 O10 C30 3.395(7) no . 2_646 O10 C31 3.438(8) no . 2_646 O10 C50 3.470(6) no . . O10 C74 3.269(8) no . . O11 C7 3.596(7) no . . O11 C14 3.523(6) no . . O12 N6 3.297(6) no . . O12 C6 3.295(6) no . . O12 C7 3.378(7) no . . O12 C38 3.168(6) no . . O12 C39 3.533(7) no . . O12 C45 3.318(6) no . . O13 C91 3.215(8) no . 1_565 O13 C95 3.131(7) no . 3_686 O14 C11 3.354(6) no . 4_574 O14 C58 3.497(6) no . 2_756 O14 C90 3.371(7) no . 1_565 O14 C91 3.541(7) no . 1_565 O15 O2 2.746(6) no . . O15 O19 3.083(7) no . 4_675 O15 C86 3.460(7) no . . O15 C94 3.508(7) no . . O15 C95 3.298(7) no . 4_675 O16 C53 3.504(6) no . 4_564 O16 C60 3.435(8) no . 2_756 O16 C64 3.400(7) no . 4_564 O16 C76 3.428(8) no . . O17 C69 3.557(8) no . 2_746 O17 C71 3.400(6) no . 4_564 O17 C88 3.154(7) no . 3_766 O17 C89 3.245(8) no . 3_766 O18 O19 2.955(8) no . 4_675 O19 Cl4 3.579(5) no . 4_474 O19 O15 3.083(7) no . 4_474 O19 O18 2.955(8) no . 4_474 O19 C49 3.412(6) no . 3_676 O19 C54 3.332(6) no . 3_676 O20 O21 2.679(9) no . . O20 O22 3.546(12) no . . O20 O23 2.050(12) no . . O20 N11 3.405(6) no . 2_655 O20 C70 3.447(10) no . 3_676 O20 C71 3.410(9) no . 3_676 O20 C76 3.241(7) no . 2_655 O20 C77 3.567(7) no . 2_655 O21 O7 3.425(12) no . 3_676 O21 O20 2.679(9) no . . O21 O22 2.681(13) no . . O21 O23 2.806(11) no . . O21 C17 3.552(6) no . 3_676 O21 C68 3.308(9) no . 3_676 O21 C69 3.405(9) no . 3_676 O21 C73 3.444(9) no . 3_676 O22 O20 3.546(12) no . . O22 O21 2.681(13) no . . O22 O23 2.448(12) no . . O22 C17 3.585(9) no . 3_676 O22 C43 3.598(15) no . 2_645 O23 O9 3.571(9) no . 3_676 O23 O20 2.050(12) no . . O23 O21 2.806(11) no . . O23 O22 2.448(12) no . . O23 C82 3.462(9) no . 2_655 O23 C83 3.563(10) no . 2_655 N6 O12 3.297(6) no . . N10 O7 3.110(11) no . . N11 O20 3.405(6) no . 2_645 C2 O8 3.374(7) no . . C3 C79 3.585(6) no . . C3 C80 3.542(6) no . . C6 O12 3.295(6) no . . C7 O11 3.596(7) no . . C7 O12 3.378(7) no . . C9 O6 3.301(8) no . . C11 O14 3.354(6) no . 4_575 C12 C90 3.508(6) no . 4_565 C14 O11 3.523(6) no . . C17 O8 3.552(7) no . . C17 O21 3.552(6) no . 3_676 C17 O22 3.585(9) no . 3_676 C19 O4 3.495(10) no . . C22 O3 3.566(7) no . 3_677 C22 O4 3.496(12) no . 3_677 C23 O9 3.406(7) no . . C23 C30 3.584(7) no . 2_646 C23 C79 3.427(6) no . 4_565 C24 O8 3.277(9) no . . C24 O9 3.383(7) no . . C26 C43 3.498(8) no . 4_575 C27 O3 3.491(6) no . 4_574 C30 O10 3.395(7) no . 2_656 C30 C23 3.584(7) no . 2_656 C31 O9 3.519(6) no . 2_656 C31 O10 3.438(8) no . 2_656 C32 C78 3.546(6) no . 3_676 C33 O6 3.259(7) no . 2_646 C34 O3 3.524(7) no . 4_574 C34 O6 3.369(7) no . 2_646 C38 O12 3.168(6) no . . C39 O12 3.533(7) no . . C43 O22 3.598(15) no . 2_655 C43 C26 3.498(8) no . 4_574 C45 O12 3.318(6) no . . C47 O5 3.319(10) no . . C48 O7 3.420(8) no . . C49 O19 3.412(6) no . 3_676 C50 O10 3.470(6) no . . C53 O16 3.504(6) no . 4_565 C54 O19 3.332(6) no . 3_676 C57 C89 3.575(6) no . 2_756 C57 C90 3.382(6) no . 2_756 C58 O14 3.497(6) no . 2_746 C60 O16 3.435(8) no . 2_746 C64 O16 3.400(7) no . 4_565 C65 O7 3.015(9) no . . C66 O7 3.400(12) no . . C68 O21 3.308(9) no . 3_676 C69 O17 3.557(8) no . 2_756 C69 O21 3.405(9) no . 3_676 C70 O20 3.447(10) no . 3_676 C70 C88 3.549(6) no . 4_565 C71 O17 3.400(6) no . 4_565 C71 O20 3.410(9) no . 3_676 C72 O7 3.346(8) no . . C73 O21 3.444(9) no . 3_676 C74 O10 3.269(8) no . . C76 O16 3.428(8) no . . C76 O20 3.241(7) no . 2_645 C77 O20 3.567(7) no . 2_645 C78 O9 3.455(7) no . 4_564 C78 C32 3.546(6) no . 3_676 C79 C3 3.585(6) no . . C79 C23 3.427(6) no . 4_564 C80 O4 3.581(10) no . 2_646 C80 C3 3.542(6) no . . C82 O23 3.462(9) no . 2_645 C83 O23 3.563(10) no . 2_645 C86 O15 3.460(7) no . . C87 C94 3.582(6) no . 2_746 C88 O17 3.154(7) no . 3_766 C88 C70 3.549(6) no . 4_564 C89 O17 3.245(8) no . 3_766 C89 C57 3.575(6) no . 2_746 C90 O14 3.371(7) no . 1_545 C90 C12 3.508(6) no . 4_564 C90 C57 3.382(6) no . 2_746 C91 O13 3.215(8) no . 1_545 C91 O14 3.541(7) no . 1_545 C94 O15 3.508(7) no . . C94 C87 3.582(6) no . 2_756 C95 O13 3.131(7) no . 3_686 C95 O15 3.298(7) no . 4_474 Cd1 H1 3.5690 no . . Cd1 H6 3.4475 no . . Cd1 H7A 3.2958 no . . Cd1 H9 3.5470 no . . Cd1 H19 3.2844 no . . Cd1 H27A 3.5027 no . . Cd1 H29 3.4170 no . . Cd1 H37A 3.4089 no . . Cd1 H39 3.2936 no . . Cd1 H47A 3.5481 no . . Cd1 H47B 3.5511 no . . Cd2 H48 3.4118 no . . Cd2 H49 3.4936 no . . Cd2 H54A 3.4818 no . . Cd2 H56 3.4747 no . . Cd2 H64A 3.4747 no . . Cd2 H66 3.3715 no . . Cd2 H86 3.2657 no . . Cd2 H74A 3.3079 no . . Cd2 H76 3.5038 no . . Cd2 H94A 3.5745 no . . Cd2 H94B 3.5748 no . . O1 H9 2.9033 no . . O1 H19 3.5084 no . . O1 H29 2.5912 no . . O1 H39 3.0410 no . . O2 H56 2.6093 no . . O2 H66 3.2253 no . . O2 H86 3.5299 no . . O2 H76 2.7192 no . . N1 H2A 2.7437 no . . N1 H2B 2.7118 no . . N1 H6 2.7253 no . . N1 H27A 3.5189 no . . N2 H1 2.7192 no . . N2 H5A 2.7675 no . . N2 H5B 2.7198 no . . N2 H7A 3.5359 no . . N3 H7A 2.9697 no . . N3 H7B 3.1323 no . . N3 H10 3.2481 no . . N3 H17A 2.7525 no . . N3 H39 2.8394 no . . N4 H1 3.5513 no . . N4 H17A 2.9529 no . . N4 H17B 3.1877 no . . N4 H20 3.2530 no . . N5 H19 2.9428 no . . N5 H27A 3.0098 no . . N5 H27B 3.1336 no . . N5 H30 3.2519 no . . N5 H37A 2.7305 no . . N5 H47A 2.9841 no . . N6 H6 2.9387 no . . N6 H7A 3.0121 no . . N6 H37A 2.8907 no . . N6 H37B 3.1760 no . . N6 H40 3.2389 no . . N6 H47A 3.5321 no . . N6 H47B 2.7055 no . . N7 H49 2.6855 no . . N7 H53A 2.7330 no . . N7 H53B 2.7297 no . . N7 H74A 3.4956 no . . N8 H48 2.6919 no . . N8 H50A 2.7243 no . . N8 H50B 2.7205 no . . N8 H54A 3.5118 no . . N9 H54A 3.0307 no . . N9 H54B 3.1139 no . . N9 H57 3.2537 no . . N9 H64A 2.7275 no . . N9 H86 2.8435 no . . N9 H94A 3.0140 no . . N10 H48 2.9108 no . . N10 H64A 3.0116 no . . N10 H64B 3.1190 no . . N10 H67 3.2528 no . . N10 H74A 2.9992 no . . N10 H94A 3.5853 no . . N10 H94B 2.7865 no . . N11 H66 2.7508 no . . N11 H84A 2.7994 no . . N11 H74A 2.9808 no . . N11 H74B 3.1418 no . . N11 H77 3.2401 no . . N12 H49 3.4009 no . . N12 H84A 2.9822 no . . N12 H84B 3.1576 no . . N12 H87 3.2443 no . . C1 H3A 3.3874 no . . C1 H3B 2.7579 no . . C1 H4B 3.2753 no . . C1 H5A 2.7422 no . . C1 H5B 3.3709 no . . C1 H7A 2.5702 no . . C1 H7B 2.7465 no . . C1 H17A 3.1963 no . . C1 H17B 2.4045 no . . C1 H27A 2.8096 no . . C2 H4A 3.3491 no . . C2 H4B 2.6943 no . . C2 H5A 3.2523 no . . C2 H6 2.6935 no . . C2 H7A 2.8727 no . . C2 H7B 2.6022 no . . C2 H17B 2.7627 no . . C3 H1 2.7071 no . . C3 H5A 2.6979 no . . C3 H5B 3.3520 no . . C3 H6 3.2540 no . . C4 H1 3.2631 no . . C4 H2A 2.6992 no . . C4 H2B 3.3443 no . . C4 H6 2.6879 no . . C5 H1 2.6929 no . . C5 H2A 3.2703 no . . C5 H3A 3.3571 no . . C5 H3B 2.6998 no . . C5 H27A 2.8463 no . . C5 H27B 2.7474 no . . C5 H37B 2.7113 no . . C6 H2A 2.7529 no . . C6 H2B 3.3704 no . . C6 H3B 3.2920 no . . C6 H4A 3.3880 no . . C6 H4B 2.7418 no . . C6 H7A 2.8488 no . . C6 H27A 2.5371 no . . C6 H27B 2.8133 no . . C6 H37A 3.2583 no . . C6 H37B 2.4933 no . . C7 H1 3.2854 no . . C7 H2A 2.5274 no . . C7 H2B 3.0248 no . . C7 H6 2.9262 no . . C7 H14 2.6343 no . . C7 H17A 2.3634 no . . C7 H17B 2.9383 no . . C8 H9 3.1646 no . . C8 H14 2.6987 no . . C8 H17A 2.5955 no . . C8 H39 3.0066 no . . C9 H39 3.1788 no . . C10 H11 2.6790 no . . C11 H10 2.6859 no . . C11 H13 3.2581 no . . C12 H14 3.2675 no . . C13 H11 3.2639 no . . C14 H7A 3.0447 no . . C14 H7B 2.7436 no . . C14 H12 3.2618 no . . C15 H7A 2.8751 no . . C15 H7B 2.6802 no . . C15 H10 3.2923 no . . C15 H11 3.3038 no . . C15 H13 3.2741 no . . C15 H17A 3.5738 no . . C15 H39 3.4160 no . . C16 H9 3.2447 no . . C16 H12 3.2704 no . . C16 H14 3.3083 no . . C17 H1 2.4671 no . . C17 H2A 3.5771 no . . C17 H2B 2.8614 no . . C17 H7A 3.2743 no . . C17 H7B 2.5580 no . . C17 H24 2.6142 no . . C18 H1 3.0889 no . . C18 H19 3.1675 no . . C18 H24 2.7015 no . . C19 H29 3.4794 no . . C20 H21 2.6720 no . . C21 H20 2.6850 no . . C21 H23 3.2402 no . . C22 H24 3.2667 no . . C23 H21 3.2487 no . . C24 H17A 3.1250 no . . C24 H17B 2.6256 no . . C24 H22 3.2616 no . . C25 H17A 2.8730 no . . C25 H17B 2.6600 no . . C25 H20 3.2999 no . . C25 H21 3.2986 no . . C25 H23 3.2602 no . . C26 H19 3.2544 no . . C26 H22 3.2679 no . . C26 H24 3.2982 no . . C27 H1 2.9038 no . . C27 H5A 2.6057 no . . C27 H5B 3.0803 no . . C27 H6 3.2895 no . . C27 H34 2.5955 no . . C27 H37A 2.4415 no . . C27 H37B 2.7645 no . . C28 H29 3.1633 no . . C28 H34 2.6980 no . . C28 H37A 2.6745 no . . C29 H19 2.6648 no . . C29 H47A 2.7366 no . . C30 H19 3.2649 no . . C30 H31 2.6800 no . . C31 H30 2.6863 no . . C31 H33 3.2648 no . . C32 H34 3.2780 no . . C33 H31 3.2749 no . . C34 H27A 2.9679 no . . C34 H27B 2.7387 no . . C34 H32 3.2684 no . . C35 H27A 2.8200 no . . C35 H27B 2.6966 no . . C35 H30 3.2965 no . . C35 H31 3.3070 no . . C35 H33 3.2705 no . . C36 H29 3.2475 no . . C36 H32 3.2681 no . . C36 H34 3.3047 no . . C37 H5A 3.5587 no . . C37 H5B 2.8239 no . . C37 H6 2.4552 no . . C37 H27A 3.2453 no . . C37 H27B 2.4895 no . . C37 H44 2.6292 no . . C38 H6 2.6729 no . . C38 H39 3.1740 no . . C38 H44 2.7003 no . . C38 H47B 3.2940 no . . C39 H7A 3.4022 no . . C39 H47B 2.5943 no . . C40 H41 2.6712 no . . C40 H47B 3.0971 no . . C41 H40 2.6747 no . . C41 H43 3.2561 no . . C42 H44 3.2803 no . . C43 H41 3.2652 no . . C44 H37A 3.2059 no . . C44 H37B 2.5965 no . . C44 H42 3.2697 no . . C45 H6 3.5820 no . . C45 H37A 2.9305 no . . C45 H37B 2.6409 no . . C45 H40 3.3017 no . . C45 H41 3.2973 no . . C45 H43 3.2568 no . . C46 H39 3.2495 no . . C46 H42 3.2731 no . . C46 H44 3.3223 no . . C47 H29 2.7606 no . . C47 H39 3.3801 no . . C48 H50A 2.7701 no . . C48 H50B 3.3803 no . . C48 H51B 3.3015 no . . C48 H52A 3.3989 no . . C48 H52B 2.7660 no . . C48 H54A 2.5212 no . . C48 H54B 2.8212 no . . C48 H64A 3.2620 no . . C48 H64B 2.4895 no . . C48 H74A 2.7581 no . . C49 H51A 3.3992 no . . C49 H51B 2.7718 no . . C49 H52B 3.2934 no . . C49 H53A 2.7675 no . . C49 H53B 3.3803 no . . C49 H54A 2.7411 no . . C49 H84A 3.2045 no . . C49 H84B 2.4117 no . . C49 H74A 2.5478 no . . C49 H74B 2.7613 no . . C50 H48 2.7352 no . . C50 H52A 3.3487 no . . C50 H52B 2.7006 no . . C50 H53A 3.2633 no . . C50 H84B 2.7115 no . . C50 H74A 2.8934 no . . C50 H74B 2.6453 no . . C51 H48 3.3002 no . . C51 H49 2.7397 no . . C51 H53A 2.7037 no . . C51 H53B 3.3476 no . . C52 H48 2.7363 no . . C52 H49 3.2981 no . . C52 H50A 2.7023 no . . C52 H50B 3.3443 no . . C53 H49 2.7329 no . . C53 H50A 3.2675 no . . C53 H51A 3.3521 no . . C53 H51B 2.7045 no . . C53 H54A 2.8383 no . . C53 H54B 2.7493 no . . C53 H64B 2.7132 no . . C54 H48 3.2977 no . . C54 H49 2.8210 no . . C54 H53A 2.5606 no . . C54 H53B 3.1264 no . . C54 H61 2.6194 no . . C54 H64A 2.4063 no . . C54 H64B 2.8188 no . . C55 H56 3.1645 no . . C55 H61 2.7049 no . . C55 H64A 2.6771 no . . C55 H86 3.5022 no . . C56 H86 2.6214 no . . C56 H94A 2.7568 no . . C57 H58 2.6729 no . . C57 H86 3.1447 no . . C58 H57 2.6818 no . . C58 H60 3.2677 no . . C59 H61 3.2850 no . . C60 H58 3.2782 no . . C61 H54A 2.9388 no . . C61 H54B 2.8091 no . . C61 H59 3.2763 no . . C62 H54A 2.8067 no . . C62 H54B 2.7260 no . . C62 H57 3.2970 no . . C62 H58 3.3124 no . . C62 H60 3.2790 no . . C63 H56 3.2476 no . . C63 H59 3.2652 no . . C63 H61 3.3035 no . . C64 H48 2.5081 no . . C64 H53A 3.5159 no . . C64 H53B 2.8403 no . . C64 H54A 3.2482 no . . C64 H54B 2.4949 no . . C64 H71 2.6069 no . . C65 H48 2.8463 no . . C65 H66 3.1740 no . . C65 H71 2.6983 no . . C65 H94B 3.2171 no . . C66 H74A 3.4886 no . . C66 H94B 2.5891 no . . C67 H68 2.6779 no . . C67 H94B 2.8428 no . . C68 H67 2.6758 no . . C68 H70 3.2657 no . . C69 H71 3.2718 no . . C70 H68 3.2737 no . . C71 H64A 2.9300 no . . C71 H64B 2.7811 no . . C71 H69 3.2640 no . . C72 H64A 2.8022 no . . C72 H64B 2.7227 no . . C72 H67 3.2887 no . . C72 H68 3.3096 no . . C72 H70 3.2740 no . . C72 H94B 3.4418 no . . C73 H66 3.2455 no . . C73 H69 3.2754 no . . C73 H71 3.3063 no . . C73 H94B 3.2417 no . . C74 H48 2.8313 no . . C74 H49 3.2858 no . . C74 H50A 2.5309 no . . C74 H50B 3.0946 no . . C74 H84A 2.3719 no . . C74 H84B 2.9274 no . . C74 H81 2.6072 no . . C75 H66 2.8905 no . . C75 H84A 2.6221 no . . C75 H76 3.1666 no . . C75 H81 2.6964 no . . C76 H66 2.9875 no . . C77 H66 3.3650 no . . C77 H78 2.6825 no . . C78 H77 2.6807 no . . C78 H80 3.2595 no . . C79 H81 3.2710 no . . C80 H78 3.2662 no . . C81 H74A 3.0260 no . . C81 H74B 2.7149 no . . C81 H79 3.2631 no . . C82 H66 3.2322 no . . C82 H74A 2.8610 no . . C82 H74B 2.6733 no . . C82 H77 3.2857 no . . C82 H78 3.3051 no . . C82 H80 3.2781 no . . C83 H66 3.4654 no . . C83 H76 3.2471 no . . C83 H79 3.2687 no . . C83 H81 3.3072 no . . C84 H49 2.4902 no . . C84 H50A 3.5137 no . . C84 H50B 2.8285 no . . C84 H91 2.5941 no . . C84 H74A 3.2678 no . . C84 H74B 2.5453 no . . C85 H49 3.0562 no . . C85 H86 3.1694 no . . C85 H91 2.6913 no . . C86 H56 3.5805 no . . C87 H88 2.6782 no . . C88 H87 2.6857 no . . C88 H90 3.2508 no . . C89 H91 3.2640 no . . C90 H88 3.2566 no . . C91 H84A 3.0327 no . . C91 H84B 2.6725 no . . C91 H89 3.2606 no . . C92 H84A 2.8358 no . . C92 H84B 2.6695 no . . C92 H87 3.2915 no . . C92 H88 3.3035 no . . C92 H90 3.2747 no . . C93 H86 3.2486 no . . C93 H89 3.2716 no . . C93 H91 3.2926 no . . C94 H56 2.7361 no . . C94 H66 3.5402 no . . H1 H2A 2.8630 no . . H1 H2B 2.3520 no . . H1 H3B 2.5524 no . . H1 H5A 2.5392 no . . H1 H5B 3.5949 no . . H1 H6 2.8485 no . . H1 H7A 3.5229 no . . H1 H7B 3.5110 no . . H1 H17A 3.3792 no . . H1 H17B 2.2341 no . . H1 H27A 2.2537 no . . H1 H27B 3.5136 no . . H2A H3A 2.3628 no . . H2A H3B 2.8736 no . . H2A H4A 3.5992 no . . H2A H4B 2.5278 no . . H2A H6 2.5495 no . . H2A H7A 2.3406 no . . H2A H7B 2.2065 no . . H2A H17B 3.3514 no . . H2B H3A 2.3776 no . . H2B H3B 2.3689 no . . H2B H4B 3.5967 no . . H2B H6 3.5978 no . . H2B H7A 3.3255 no . . H2B H7B 2.5435 no . . H2B H17A 3.2473 no . . H2B H17B 2.2439 no . . H3A H4A 2.3801 no . . H3A H4B 2.3766 no . . H3B H4A 2.3766 no . . H3B H4B 2.8766 no . . H3B H5A 2.5248 no . . H3B H5B 3.5981 no . . H4A H5A 2.3828 no . . H4A H5B 2.3826 no . . H4A H6 3.5878 no . . H4B H5A 2.8828 no . . H4B H5B 2.3865 no . . H4B H6 2.5172 no . . H5A H6 2.8676 no . . H5A H27A 2.3294 no . . H5A H27B 2.3878 no . . H5A H37B 3.2236 no . . H5B H6 2.3652 no . . H5B H27A 3.2965 no . . H5B H27B 2.6755 no . . H5B H37A 3.4885 no . . H5B H37B 2.1391 no . . H5B H44 3.5542 no . . H6 H7A 2.2924 no . . H6 H7B 3.4627 no . . H6 H27A 3.4929 no . . H6 H27B 3.5733 no . . H6 H37A 3.4190 no . . H6 H37B 2.4716 no . . H7A H14 2.5774 no . . H7A H17A 3.3350 no . . H7A H39 3.4339 no . . H7B H14 2.2668 no . . H7B H17A 2.3274 no . . H7B H17B 2.7995 no . . H9 H10 2.2808 no . . H10 H11 2.5355 no . . H11 H12 2.3153 no . . H12 H13 2.3402 no . . H13 H14 2.3159 no . . H17A H24 2.7548 no . . H17B H24 2.0579 no . . H19 H20 2.2986 no . . H19 H29 2.6384 no . . H20 H21 2.5264 no . . H21 H22 2.3030 no . . H22 H23 2.3434 no . . H23 H24 2.3056 no . . H27A H34 2.5360 no . . H27A H37A 3.4067 no . . H27A H37B 3.5238 no . . H27B H34 2.2183 no . . H27B H37A 2.4360 no . . H27B H37B 2.5156 no . . H29 H30 2.2837 no . . H29 H47A 2.1876 no . . H29 H47B 3.5822 no . . H29 H47C 3.1859 no . . H30 H31 2.5323 no . . H31 H32 2.3079 no . . H32 H33 2.3612 no . . H33 H34 2.3092 no . . H37A H44 2.8420 no . . H37B H44 2.0384 no . . H39 H40 2.2963 no . . H39 H47B 2.7962 no . . H40 H41 2.5198 no . . H40 H47B 3.5394 no . . H41 H42 2.3144 no . . H42 H43 2.3382 no . . H43 H44 2.3220 no . . H48 H49 2.8597 no . . H48 H50A 2.6008 no . . H48 H52B 2.5808 no . . H48 H53A 2.8760 no . . H48 H53B 2.3622 no . . H48 H54A 3.4807 no . . H48 H54B 3.5977 no . . H48 H64A 3.4622 no . . H48 H64B 2.4647 no . . H48 H74A 2.1695 no . . H48 H74B 3.3923 no . . H49 H50A 2.8734 no . . H49 H50B 2.3579 no . . H49 H51B 2.5897 no . . H49 H53A 2.5964 no . . H49 H54A 2.1512 no . . H49 H54B 3.4492 no . . H49 H84A 3.4123 no . . H49 H84B 2.2924 no . . H49 H74A 3.5022 no . . H49 H74B 3.5470 no . . H50A H51A 2.3568 no . . H50A H51B 2.8701 no . . H50A H52B 2.5365 no . . H50A H84B 3.2573 no . . H50A H74A 2.3665 no . . H50A H74B 2.2014 no . . H50A H81 3.5976 no . . H50B H51A 2.3740 no . . H50B H51B 2.3634 no . . H50B H84A 3.2570 no . . H50B H84B 2.1732 no . . H50B H74A 3.3897 no . . H50B H74B 2.6478 no . . H51A H52A 2.3810 no . . H51A H52B 2.3717 no . . H51B H52A 2.3720 no . . H51B H52B 2.8754 no . . H51B H53A 2.5389 no . . H52A H53A 2.3615 no . . H52A H53B 2.3737 no . . H52B H53A 2.8718 no . . H52B H53B 2.3670 no . . H53A H54A 2.3037 no . . H53A H54B 2.3234 no . . H53A H64B 3.1930 no . . H53B H54A 3.3368 no . . H53B H54B 2.7385 no . . H53B H64A 3.4461 no . . H53B H64B 2.1500 no . . H54A H61 2.4880 no . . H54A H64A 3.3727 no . . H54A H64B 3.5656 no . . H54B H61 2.3100 no . . H54B H64A 2.3645 no . . H54B H64B 2.5955 no . . H56 H57 2.2857 no . . H56 H86 2.7183 no . . H56 H94A 2.1466 no . . H56 H94B 3.5600 no . . H56 H94C 3.1521 no . . H57 H58 2.5244 no . . H57 H86 3.5542 no . . H58 H59 2.3048 no . . H59 H60 2.3716 no . . H60 H61 2.3119 no . . H64A H71 2.4955 no . . H64B H71 2.2660 no . . H66 H67 2.2864 no . . H66 H74A 3.4097 no . . H66 H76 3.4290 no . . H66 H94B 2.9234 no . . H67 H68 2.5263 no . . H67 H94B 3.3068 no . . H68 H69 2.3210 no . . H69 H70 2.3413 no . . H70 H71 2.3178 no . . H84A H91 2.6155 no . . H84A H74A 3.3424 no . . H84A H74B 2.3224 no . . H84B H91 2.1288 no . . H84B H74B 2.7819 no . . H86 H87 2.2855 no . . H87 H88 2.5309 no . . H88 H89 2.3077 no . . H89 H90 2.3467 no . . H90 H91 2.3103 no . . H74A H81 2.5644 no . . H74B H81 2.2215 no . . H76 H77 2.2889 no . . H77 H78 2.5323 no . . H78 H79 2.3029 no . . H79 H80 2.3458 no . . H80 H81 2.3228 no . . Cl1 H22 3.2568 no . 3_677 Cl1 H34 3.3731 no . 2_656 Cl1 H80 3.1041 no . 2_656 Cl2 H2B 3.5970 no . . Cl2 H24 3.1393 no . . Cl2 H30 3.0809 no . 2_646 Cl2 H31 3.3709 no . 2_646 Cl2 H48 3.2040 no . . Cl2 H52B 3.3976 no . . Cl2 H74A 3.1986 no . . Cl3 H2A 3.4972 no . . Cl3 H4B 3.5216 no . . Cl3 H6 3.4648 no . . Cl3 H7A 3.2049 no . . Cl3 H14 3.5361 no . . Cl3 H57 3.2811 no . 2_756 Cl3 H58 3.4101 no . 2_756 Cl3 H91 3.3179 no . 1_565 Cl4 H54B 3.4233 no . 4_564 Cl4 H64A 3.5652 no . 4_564 Cl4 H64B 3.5156 no . 4_564 Cl4 H71 3.4362 no . 4_564 Cl4 H89 3.4645 no . 3_766 Cl4 H76 3.5586 no . . O3 H5A 3.5829 no . 2_656 O3 H22 2.6315 no . 3_677 O3 H27B 2.5596 no . 4_575 O3 H34 3.5945 no . 2_656 O3 H34 3.0969 no . 4_575 O3 H37A 3.3625 no . 4_575 O3 H37B 3.3374 no . 4_575 O3 H79 2.9080 no . 2_656 O3 H80 3.0602 no . 2_656 O4 H19 2.9069 no . . O4 H21 3.3336 no . 3_677 O4 H22 2.7835 no . 3_677 O4 H44 3.3956 no . 4_575 O4 H80 2.6878 no . 2_656 O5 H5A 3.1839 no . 2_656 O5 H27A 2.9962 no . 2_656 O5 H29 3.2150 no . . O5 H34 3.0138 no . 2_656 O5 H80 3.0569 no . 2_656 O5 H47A 3.5225 no . . O5 H47C 2.8018 no . . O6 H5B 2.9959 no . 4_575 O6 H9 2.3715 no . . O6 H33 2.6719 no . 2_656 O6 H34 2.9122 no . 2_656 O6 H37B 3.1883 no . 4_575 O6 H44 3.2079 no . 4_575 O7 H2B 3.5813 no . . O7 H48 2.4360 no . . O7 H52B 3.5621 no . . O7 H64B 3.4166 no . . O7 H74A 2.8187 no . . O8 H1 3.4996 no . . O8 H2B 2.5291 no . . O8 H3B 3.3474 no . . O8 H17B 2.5648 no . . O8 H24 2.4566 no . . O8 H30 2.9459 no . 2_646 O9 H23 2.7746 no . . O9 H24 2.7353 no . . O9 H30 3.2533 no . 2_646 O9 H31 2.9919 no . 2_646 O9 H52B 3.0522 no . . O9 H77 3.4006 no . 4_565 O9 H78 3.0965 no . 4_565 O10 H30 2.5461 no . 2_646 O10 H31 2.6019 no . 2_646 O10 H48 3.0199 no . . O10 H50A 2.5359 no . . O10 H52B 3.0391 no . . O10 H74A 2.4944 no . . O10 H74B 3.1624 no . . O10 H81 2.8337 no . . O11 H2A 2.7788 no . . O11 H7A 2.9377 no . . O11 H7B 3.3219 no . . O11 H14 2.6406 no . . O11 H57 2.7337 no . 2_756 O11 H58 2.9051 no . 2_756 O11 H67 3.0981 no . . O11 H68 2.7934 no . . O12 H2A 3.2162 no . . O12 H4B 3.2462 no . . O12 H6 2.2989 no . . O12 H7A 2.3916 no . . O13 H50B 2.7719 no . 1_565 O13 H57 3.3674 no . 2_756 O13 H84B 2.7040 no . 1_565 O13 H91 2.4691 no . 1_565 O14 H4B 3.1589 no . . O14 H10 3.2589 no . 4_574 O14 H11 2.8565 no . 4_574 O14 H57 3.2671 no . 2_756 O14 H58 2.7656 no . 2_756 O14 H90 2.6900 no . 1_565 O14 H91 3.0354 no . 1_565 O15 H56 2.9016 no . . O15 H86 2.8484 no . . O15 H76 3.4454 no . . O15 H94C 3.3514 no . . O16 H53A 3.5150 no . 4_564 O16 H53B 2.6568 no . 4_564 O16 H54B 3.0088 no . 4_564 O16 H60 2.6196 no . 2_756 O16 H64A 3.3084 no . 4_564 O16 H64B 2.6512 no . 4_564 O16 H71 3.1688 no . 4_564 O16 H76 2.5117 no . . O17 H64A 2.9940 no . 4_564 O17 H64B 3.3201 no . 4_564 O17 H69 2.9785 no . 2_746 O17 H71 2.5492 no . 4_564 O17 H88 2.5447 no . 3_766 O17 H89 2.7339 no . 3_766 O18 H12 3.3003 no . 2_746 O18 H13 3.1006 no . 2_746 O18 H54B 3.0073 no . 4_564 O18 H61 3.3441 no . 2_756 O18 H61 3.2949 no . 4_564 O18 H89 3.0254 no . 3_766 O19 H13 3.3147 no . 3_686 O19 H49 2.4477 no . 3_676 O19 H51B 3.0806 no . 3_676 O19 H53A 3.0536 no . 3_676 O19 H54A 2.3575 no . 3_676 O19 H56 3.5816 no . 4_474 O19 H61 3.2260 no . 3_676 O19 H94C 3.0037 no . 4_474 O20 H70 3.4467 no . 3_676 O20 H71 3.3720 no . 3_676 O20 H84A 2.9538 no . 2_655 O20 H76 3.4192 no . 2_655 O21 H2B 3.4141 no . 3_676 O21 H7B 2.9548 no . 3_676 O21 H17A 2.9279 no . 3_676 O21 H17B 3.2779 no . 3_676 O22 H17A 2.6230 no . 3_676 O22 H42 3.5036 no . 2_645 O22 H43 3.4304 no . 2_645 O22 H91 3.5743 no . 2_655 O23 H24 3.3997 no . 3_676 O23 H42 3.1911 no . 2_645 O23 H84A 2.9750 no . 2_655 N4 H43 3.3706 no . 4_575 C2 H67 3.4121 no . . C3 H67 3.5781 no . . C4 H10 3.3166 no . 4_574 C4 H33 3.2833 no . 3_676 C5 H33 3.3062 no . 3_676 C9 H32 3.5828 no . 2_656 C9 H33 3.0639 no . 2_656 C10 H32 3.0523 no . 2_656 C10 H33 3.0041 no . 2_656 C11 H32 3.5972 no . 2_656 C11 H51A 3.5200 no . 1_565 C11 H51B 3.5743 no . 1_565 C11 H52A 3.3778 no . 1_565 C11 H59 3.5618 no . 3_777 C11 H90 2.9036 no . 4_565 C12 H51A 3.5569 no . 1_565 C12 H51B 2.9941 no . 1_565 C12 H52A 3.3390 no . 1_565 C12 H89 3.1662 no . 4_565 C12 H90 2.8133 no . 4_565 C13 H51B 2.8860 no . 1_565 C13 H68 3.5908 no . . C13 H69 3.0544 no . . C13 H89 3.4471 no . 4_565 C13 H90 3.5027 no . 4_565 C14 H51B 3.3942 no . 1_565 C14 H68 3.2447 no . . C14 H69 3.4273 no . . C16 H32 3.3275 no . 2_656 C16 H51A 3.5615 no . 1_565 C18 H43 3.1373 no . 4_575 C19 H43 3.3128 no . 4_575 C20 H43 3.0509 no . 4_575 C20 H47A 3.5351 no . 2_646 C20 H47B 3.3431 no . 2_646 C21 H37A 2.8339 no . 2_646 C21 H42 3.3832 no . 4_575 C21 H43 3.4545 no . 4_575 C21 H47A 3.5817 no . 2_646 C22 H37A 2.9273 no . 2_646 C22 H42 3.1851 no . 4_575 C22 H79 3.3508 no . 4_565 C23 H42 3.1633 no . 4_575 C23 H79 3.3386 no . 4_565 C24 H42 3.3252 no . 4_575 C24 H43 3.5984 no . 4_575 C25 H42 3.5303 no . 4_575 C25 H43 2.8859 no . 4_575 C25 H47A 3.1581 no . 2_646 C26 H42 3.5727 no . 4_575 C26 H43 2.8112 no . 4_575 C26 H47A 3.1238 no . 2_646 C26 H47B 3.5473 no . 2_646 C27 H47C 3.4118 no . 2_646 C28 H47C 3.2726 no . 2_646 C30 H23 3.3196 no . 2_656 C31 H39 3.5149 no . 2_646 C31 H40 3.0512 no . 2_646 C31 H51A 3.5228 no . 2_656 C31 H52B 3.4419 no . 2_656 C31 H78 2.8919 no . 3_676 C32 H4A 3.4976 no . 3_676 C32 H10 3.5659 no . 2_646 C32 H39 3.1634 no . 2_646 C32 H40 3.5863 no . 2_646 C32 H51A 3.4115 no . 2_656 C32 H78 2.7473 no . 3_676 C32 H79 3.3862 no . 3_676 C33 H4A 3.0586 no . 3_676 C33 H5B 3.5532 no . 3_676 C33 H9 3.3627 no . 2_646 C33 H10 3.3751 no . 2_646 C33 H78 3.4249 no . 3_676 C33 H79 3.1140 no . 3_676 C33 H47C 3.4906 no . 2_646 C34 H79 3.0966 no . 3_676 C34 H47C 2.8925 no . 2_646 C35 H79 3.3873 no . 3_676 C35 H47C 3.0173 no . 2_646 C36 H23 3.2513 no . 2_656 C37 H21 3.2465 no . 2_656 C38 H21 3.3993 no . 2_656 C40 H31 3.5412 no . 2_656 C40 H50A 3.5223 no . 1_565 C40 H50B 3.4111 no . 1_565 C40 H51A 3.4445 no . 1_565 C41 H20 3.3865 no . 2_656 C41 H74B 3.4181 no . 1_565 C41 H81 3.4293 no . 1_565 C42 H20 3.5459 no . 2_656 C43 H21 3.5393 no . 2_656 C44 H20 3.5882 no . 2_656 C44 H21 2.8648 no . 2_656 C45 H20 3.3916 no . 2_656 C45 H21 3.1736 no . 2_656 C46 H20 3.3115 no . 2_656 C50 H40 3.1708 no . 1_545 C51 H31 3.5032 no . 2_646 C51 H32 3.5484 no . 2_646 C51 H40 3.4773 no . 1_545 C52 H31 3.4382 no . 2_646 C52 H32 3.5574 no . 2_646 C52 H60 3.4790 no . 3_767 C52 H77 2.9861 no . 4_565 C53 H60 3.0600 no . 3_767 C53 H77 3.3564 no . 4_565 C55 H89 3.4858 no . 2_756 C55 H94C 3.5934 no . 2_746 C57 H90 3.3758 no . 2_756 C58 H11 2.9828 no . 3_777 C58 H12 3.2140 no . 3_777 C58 H67 3.0920 no . 2_746 C58 H90 3.5421 no . 2_756 C59 H11 2.9917 no . 3_777 C59 H12 3.0165 no . 3_777 C59 H52A 3.2519 no . 3_767 C59 H66 3.5202 no . 2_746 C59 H77 3.5325 no . 2_746 C59 H94C 3.5958 no . 2_746 C60 H12 3.1089 no . 3_777 C60 H52A 3.3050 no . 3_767 C60 H53A 3.4245 no . 3_767 C60 H53B 3.5419 no . 3_767 C60 H76 3.4916 no . 2_746 C60 H94C 3.0911 no . 2_746 C61 H12 3.3708 no . 3_777 C61 H94C 2.7990 no . 2_746 C62 H12 3.5941 no . 3_777 C62 H89 3.3396 no . 2_756 C62 H94C 3.0079 no . 2_746 C63 H12 3.5161 no . 3_777 C63 H89 3.4737 no . 2_756 C63 H90 3.4185 no . 2_756 C63 H94C 3.5054 no . 2_746 C64 H88 3.2215 no . 2_756 C65 H88 3.4892 no . 2_756 C66 H3A 3.3899 no . . C67 H2A 3.5372 no . . C67 H3A 3.3600 no . . C67 H58 3.3827 no . 2_756 C68 H14 3.2291 no . . C68 H87 3.1211 no . 2_756 C69 H13 3.4341 no . . C69 H87 3.0382 no . 2_756 C70 H87 2.9803 no . 2_756 C70 H88 3.5170 no . 2_756 C71 H87 2.9966 no . 2_756 C71 H88 2.8398 no . 2_756 C72 H87 3.0455 no . 2_756 C72 H88 3.3034 no . 2_756 C73 H87 3.1284 no . 2_756 C76 H59 3.4088 no . 2_756 C76 H60 3.5610 no . 2_756 C77 H52A 3.5253 no . 4_564 C77 H52B 3.5879 no . 4_564 C77 H53B 3.5689 no . 4_564 C77 H59 3.0159 no . 2_756 C78 H3A 3.5124 no . . C78 H4A 3.0965 no . . C78 H23 2.9661 no . 4_564 C79 H3A 3.5192 no . . C79 H3B 3.0919 no . . C79 H4A 2.9346 no . . C79 H22 3.1239 no . 4_564 C79 H23 2.7474 no . 4_564 C80 H3A 3.5070 no . . C80 H3B 2.7923 no . . C80 H22 3.2457 no . 4_564 C80 H23 3.4408 no . 4_564 C81 H3A 3.4978 no . . C81 H3B 3.2067 no . . C81 H41 3.1520 no . 1_545 C82 H3A 3.4919 no . . C83 H3A 3.4973 no . . C87 H70 3.2126 no . 4_564 C87 H94A 3.0889 no . 2_746 C87 H94B 3.3280 no . 2_746 C88 H64A 3.0314 no . 2_746 C88 H69 3.4182 no . 4_564 C88 H70 2.7297 no . 4_564 C88 H71 3.5415 no . 2_746 C88 H94A 3.3822 no . 2_746 C89 H12 3.4071 no . 4_564 C89 H64A 3.4945 no . 2_746 C89 H69 3.0944 no . 4_564 C89 H70 3.3081 no . 4_564 C90 H12 3.4601 no . 4_564 C90 H57 3.3882 no . 2_746 C92 H70 3.4874 no . 4_564 C92 H94A 3.5048 no . 2_746 C93 H70 2.8263 no . 4_564 C93 H94A 3.0010 no . 2_746 C95 H13 3.0492 no . 3_686 C95 H49 2.7517 no . 3_676 C95 H51B 3.1125 no . 3_676 C95 H54A 3.4952 no . 3_676 C95 H56 2.9492 no . 4_474 C95 H57 3.1678 no . 4_474 C95 H84B 3.3068 no . 3_676 C95 H94A 3.5961 no . 4_474 H1 O8 3.4996 no . . H2A Cl3 3.4972 no . . H2A O11 2.7788 no . . H2A O12 3.2162 no . . H2A C67 3.5372 no . . H2A H67 2.8860 no . . H2B Cl2 3.5970 no . . H2B O7 3.5813 no . . H2B O8 2.5291 no . . H2B O21 3.4141 no . 3_676 H2B H67 3.3272 no . . H3A C66 3.3899 no . . H3A C67 3.3600 no . . H3A C78 3.5124 no . . H3A C79 3.5192 no . . H3A C80 3.5070 no . . H3A C81 3.4978 no . . H3A C82 3.4919 no . . H3A C83 3.4973 no . . H3A H66 2.9462 no . . H3A H67 2.8981 no . . H3B O8 3.3474 no . . H3B C79 3.0919 no . . H3B C80 2.7923 no . . H3B C81 3.2067 no . . H3B H79 3.3792 no . . H3B H80 2.9034 no . . H3B H81 3.5592 no . . H4A C32 3.4976 no . 3_676 H4A C33 3.0586 no . 3_676 H4A C78 3.0965 no . . H4A C79 2.9346 no . . H4A H10 3.1340 no . 4_574 H4A H32 3.4146 no . 3_676 H4A H33 2.6236 no . 3_676 H4A H78 3.1224 no . . H4A H79 2.8493 no . . H4B Cl3 3.5216 no . . H4B O12 3.2462 no . . H4B O14 3.1589 no . . H4B H10 2.7779 no . 4_574 H4B H11 3.4969 no . 4_574 H4B H33 3.5382 no . 3_676 H5A O3 3.5829 no . 2_646 H5A O5 3.1839 no . 2_646 H5A H33 3.4572 no . 3_676 H5B O6 2.9959 no . 4_574 H5B C33 3.5532 no . 3_676 H5B H10 3.1688 no . 4_574 H5B H33 2.7246 no . 3_676 H6 Cl3 3.4648 no . . H6 O12 2.2989 no . . H7A Cl3 3.2049 no . . H7A O11 2.9377 no . . H7A O12 2.3916 no . . H7B O11 3.3219 no . . H7B O21 2.9548 no . 3_676 H7B H68 3.4388 no . . H9 O6 2.3715 no . . H9 C33 3.3627 no . 2_656 H9 H33 2.7007 no . 2_656 H9 H44 3.2436 no . 4_575 H10 O14 3.2589 no . 4_575 H10 C4 3.3166 no . 4_575 H10 C32 3.5659 no . 2_656 H10 C33 3.3751 no . 2_656 H10 H4A 3.1340 no . 4_575 H10 H4B 2.7779 no . 4_575 H10 H5B 3.1688 no . 4_575 H10 H32 3.0328 no . 2_656 H10 H33 2.6435 no . 2_656 H11 O14 2.8565 no . 4_575 H11 C58 2.9828 no . 3_777 H11 C59 2.9917 no . 3_777 H11 H4B 3.4969 no . 4_575 H11 H32 3.5391 no . 2_656 H11 H52A 3.2992 no . 1_565 H11 H58 2.8007 no . 3_777 H11 H59 2.8370 no . 3_777 H11 H90 3.0000 no . 4_565 H12 O18 3.3003 no . 2_756 H12 C58 3.2140 no . 3_777 H12 C59 3.0165 no . 3_777 H12 C60 3.1089 no . 3_777 H12 C61 3.3708 no . 3_777 H12 C62 3.5941 no . 3_777 H12 C63 3.5161 no . 3_777 H12 C89 3.4071 no . 4_565 H12 C90 3.4601 no . 4_565 H12 H51B 3.2088 no . 1_565 H12 H52A 3.2300 no . 1_565 H12 H59 3.3795 no . 3_777 H12 H60 3.5259 no . 3_777 H12 H89 2.7443 no . 4_565 H12 H90 2.8515 no . 4_565 H13 O18 3.1006 no . 2_756 H13 O19 3.3147 no . 3_686 H13 C69 3.4341 no . . H13 C95 3.0492 no . 3_686 H13 H51B 3.0367 no . 1_565 H13 H68 3.2231 no . . H13 H69 2.6460 no . . H13 H89 3.2614 no . 4_565 H14 Cl3 3.5361 no . . H14 O11 2.6406 no . . H14 C68 3.2291 no . . H14 H68 2.5341 no . . H14 H69 3.3319 no . . H17A O21 2.9279 no . 3_676 H17A O22 2.6230 no . 3_676 H17A H43 3.5554 no . 4_575 H17B O8 2.5648 no . . H17B O21 3.2779 no . 3_676 H19 O4 2.9069 no . . H20 C41 3.3865 no . 2_646 H20 C42 3.5459 no . 2_646 H20 C44 3.5882 no . 2_646 H20 C45 3.3916 no . 2_646 H20 C46 3.3115 no . 2_646 H20 H43 3.5506 no . 4_575 H20 H47B 3.5016 no . 2_646 H21 O4 3.3336 no . 3_677 H21 C37 3.2465 no . 2_646 H21 C38 3.3993 no . 2_646 H21 C43 3.5393 no . 2_646 H21 C44 2.8648 no . 2_646 H21 C45 3.1736 no . 2_646 H21 H37A 2.5853 no . 2_646 H21 H37B 3.3586 no . 2_646 H21 H44 2.7475 no . 2_646 H22 Cl1 3.2568 no . 3_677 H22 O3 2.6315 no . 3_677 H22 O4 2.7835 no . 3_677 H22 C79 3.1239 no . 4_565 H22 C80 3.2457 no . 4_565 H22 H37A 2.7564 no . 2_646 H22 H42 3.5851 no . 4_575 H22 H79 2.7316 no . 4_565 H22 H80 2.9701 no . 4_565 H23 O9 2.7746 no . . H23 C30 3.3196 no . 2_646 H23 C36 3.2513 no . 2_646 H23 C78 2.9661 no . 4_565 H23 C79 2.7474 no . 4_565 H23 C80 3.4408 no . 4_565 H23 H30 3.5249 no . 2_646 H23 H42 3.5701 no . 4_575 H23 H78 3.0745 no . 4_565 H23 H79 2.7001 no . 4_565 H24 Cl2 3.1393 no . . H24 O8 2.4566 no . . H24 O9 2.7353 no . . H24 O23 3.3997 no . 3_676 H27A O5 2.9962 no . 2_646 H27A H47C 2.7086 no . 2_646 H27B O3 2.5596 no . 4_574 H29 O5 3.2150 no . . H30 Cl2 3.0809 no . 2_656 H30 O8 2.9459 no . 2_656 H30 O9 3.2533 no . 2_656 H30 O10 2.5461 no . 2_656 H30 H23 3.5249 no . 2_656 H31 Cl2 3.3709 no . 2_656 H31 O9 2.9919 no . 2_656 H31 O10 2.6019 no . 2_656 H31 C40 3.5412 no . 2_646 H31 C51 3.5032 no . 2_656 H31 C52 3.4382 no . 2_656 H31 H40 2.7125 no . 2_646 H31 H50A 3.0804 no . 2_656 H31 H51A 2.9950 no . 2_656 H31 H52B 2.6942 no . 2_656 H31 H78 2.9980 no . 3_676 H32 C9 3.5828 no . 2_646 H32 C10 3.0523 no . 2_646 H32 C11 3.5972 no . 2_646 H32 C16 3.3275 no . 2_646 H32 C51 3.5484 no . 2_656 H32 C52 3.5574 no . 2_656 H32 H4A 3.4146 no . 3_676 H32 H10 3.0328 no . 2_646 H32 H11 3.5391 no . 2_646 H32 H39 3.0633 no . 2_646 H32 H51A 2.7561 no . 2_656 H32 H52A 3.3068 no . 2_656 H32 H52B 3.2835 no . 2_656 H32 H78 2.7781 no . 3_676 H33 O6 2.6719 no . 2_646 H33 C4 3.2833 no . 3_676 H33 C5 3.3062 no . 3_676 H33 C9 3.0639 no . 2_646 H33 C10 3.0041 no . 2_646 H33 H4A 2.6236 no . 3_676 H33 H4B 3.5382 no . 3_676 H33 H5A 3.4572 no . 3_676 H33 H5B 2.7246 no . 3_676 H33 H9 2.7007 no . 2_646 H33 H10 2.6435 no . 2_646 H33 H79 3.4860 no . 3_676 H34 Cl1 3.3731 no . 2_646 H34 O3 3.5945 no . 2_646 H34 O3 3.0969 no . 4_574 H34 O5 3.0138 no . 2_646 H34 O6 2.9122 no . 2_646 H34 H79 3.4350 no . 3_676 H34 H47C 2.9602 no . 2_646 H37A O3 3.3625 no . 4_574 H37A C21 2.8339 no . 2_656 H37A C22 2.9273 no . 2_656 H37A H21 2.5853 no . 2_656 H37A H22 2.7564 no . 2_656 H37B O3 3.3374 no . 4_574 H37B O6 3.1883 no . 4_574 H37B H21 3.3586 no . 2_656 H39 C31 3.5149 no . 2_656 H39 C32 3.1634 no . 2_656 H39 H32 3.0633 no . 2_656 H39 H51A 3.1848 no . 1_565 H40 C31 3.0512 no . 2_656 H40 C32 3.5863 no . 2_656 H40 C50 3.1708 no . 1_565 H40 C51 3.4773 no . 1_565 H40 H31 2.7125 no . 2_656 H40 H50A 2.7188 no . 1_565 H40 H50B 2.9494 no . 1_565 H40 H51A 2.8547 no . 1_565 H41 C81 3.1520 no . 1_565 H41 H50A 3.3467 no . 1_565 H41 H50B 3.5941 no . 1_565 H41 H74B 2.6532 no . 1_565 H41 H81 2.5417 no . 1_565 H42 O22 3.5036 no . 2_655 H42 O23 3.1911 no . 2_655 H42 C21 3.3832 no . 4_574 H42 C22 3.1851 no . 4_574 H42 C23 3.1633 no . 4_574 H42 C24 3.3252 no . 4_574 H42 C25 3.5303 no . 4_574 H42 C26 3.5727 no . 4_574 H42 H22 3.5851 no . 4_574 H42 H23 3.5701 no . 4_574 H43 O22 3.4304 no . 2_655 H43 N4 3.3706 no . 4_574 H43 C18 3.1373 no . 4_574 H43 C19 3.3128 no . 4_574 H43 C20 3.0509 no . 4_574 H43 C21 3.4545 no . 4_574 H43 C24 3.5984 no . 4_574 H43 C25 2.8859 no . 4_574 H43 C26 2.8112 no . 4_574 H43 H17A 3.5554 no . 4_574 H43 H20 3.5506 no . 4_574 H44 O4 3.3956 no . 4_574 H44 O6 3.2079 no . 4_574 H44 H9 3.2436 no . 4_574 H44 H21 2.7475 no . 2_656 H48 Cl2 3.2040 no . . H48 O7 2.4360 no . . H48 O10 3.0199 no . . H49 O19 2.4477 no . 3_676 H49 C95 2.7517 no . 3_676 H50A O10 2.5359 no . . H50A C40 3.5223 no . 1_545 H50A H31 3.0804 no . 2_646 H50A H40 2.7188 no . 1_545 H50A H41 3.3467 no . 1_545 H50B O13 2.7719 no . 1_545 H50B C40 3.4111 no . 1_545 H50B H40 2.9494 no . 1_545 H50B H41 3.5941 no . 1_545 H51A C11 3.5200 no . 1_545 H51A C12 3.5569 no . 1_545 H51A C16 3.5615 no . 1_545 H51A C31 3.5228 no . 2_646 H51A C32 3.4115 no . 2_646 H51A C40 3.4445 no . 1_545 H51A H31 2.9950 no . 2_646 H51A H32 2.7561 no . 2_646 H51A H39 3.1848 no . 1_545 H51A H40 2.8547 no . 1_545 H51B O19 3.0806 no . 3_676 H51B C11 3.5743 no . 1_545 H51B C12 2.9941 no . 1_545 H51B C13 2.8860 no . 1_545 H51B C14 3.3942 no . 1_545 H51B C95 3.1125 no . 3_676 H51B H12 3.2088 no . 1_545 H51B H13 3.0367 no . 1_545 H52A C11 3.3778 no . 1_545 H52A C12 3.3390 no . 1_545 H52A C59 3.2519 no . 3_767 H52A C60 3.3050 no . 3_767 H52A C77 3.5253 no . 4_565 H52A H11 3.2992 no . 1_545 H52A H12 3.2300 no . 1_545 H52A H32 3.3068 no . 2_646 H52A H59 2.8074 no . 3_767 H52A H60 2.9165 no . 3_767 H52A H77 2.6374 no . 4_565 H52A H78 3.5409 no . 4_565 H52B Cl2 3.3976 no . . H52B O7 3.5621 no . . H52B O9 3.0522 no . . H52B O10 3.0391 no . . H52B C31 3.4419 no . 2_646 H52B C77 3.5879 no . 4_565 H52B H31 2.6942 no . 2_646 H52B H32 3.2835 no . 2_646 H52B H77 2.6743 no . 4_565 H52B H78 3.2068 no . 4_565 H53A O16 3.5150 no . 4_565 H53A O19 3.0536 no . 3_676 H53A C60 3.4245 no . 3_767 H53A H60 2.7470 no . 3_767 H53B O16 2.6568 no . 4_565 H53B C60 3.5419 no . 3_767 H53B C77 3.5689 no . 4_565 H53B H60 2.6559 no . 3_767 H53B H76 3.3995 no . 4_565 H53B H77 2.7674 no . 4_565 H54A O19 2.3575 no . 3_676 H54A C95 3.4952 no . 3_676 H54A H94C 3.4161 no . 2_746 H54B Cl4 3.4233 no . 4_565 H54B O16 3.0088 no . 4_565 H54B O18 3.0073 no . 4_565 H56 O15 2.9016 no . . H56 O19 3.5816 no . 4_675 H56 C95 2.9492 no . 4_675 H57 Cl3 3.2811 no . 2_746 H57 O11 2.7337 no . 2_746 H57 O13 3.3674 no . 2_746 H57 O14 3.2671 no . 2_746 H57 C90 3.3882 no . 2_756 H57 C95 3.1678 no . 4_675 H57 H68 3.4124 no . 2_746 H57 H90 3.3112 no . 2_756 H58 Cl3 3.4101 no . 2_746 H58 O11 2.9051 no . 2_746 H58 O14 2.7656 no . 2_746 H58 C67 3.3827 no . 2_746 H58 H11 2.8007 no . 3_777 H58 H67 2.6110 no . 2_746 H58 H90 3.4898 no . 2_756 H59 C11 3.5618 no . 3_777 H59 C76 3.4088 no . 2_746 H59 C77 3.0159 no . 2_746 H59 H11 2.8370 no . 3_777 H59 H12 3.3795 no . 3_777 H59 H52A 2.8074 no . 3_767 H59 H66 3.2108 no . 2_746 H59 H76 3.4194 no . 2_746 H59 H77 2.7864 no . 2_746 H60 O16 2.6196 no . 2_746 H60 C52 3.4790 no . 3_767 H60 C53 3.0600 no . 3_767 H60 C76 3.5610 no . 2_746 H60 H12 3.5259 no . 3_777 H60 H52A 2.9165 no . 3_767 H60 H53A 2.7470 no . 3_767 H60 H53B 2.6559 no . 3_767 H60 H76 2.9510 no . 2_746 H60 H77 3.2190 no . 2_746 H60 H94C 3.4749 no . 2_746 H61 O18 3.3441 no . 2_746 H61 O18 3.2949 no . 4_565 H61 O19 3.2260 no . 3_676 H61 H94C 3.0636 no . 2_746 H64A Cl4 3.5652 no . 4_565 H64A O16 3.3084 no . 4_565 H64A O17 2.9940 no . 4_565 H64A C88 3.0314 no . 2_756 H64A C89 3.4945 no . 2_756 H64A H88 2.3729 no . 2_756 H64A H89 3.2789 no . 2_756 H64B Cl4 3.5156 no . 4_565 H64B O7 3.4166 no . . H64B O16 2.6512 no . 4_565 H64B O17 3.3201 no . 4_565 H64B H88 3.5632 no . 2_756 H66 C59 3.5202 no . 2_756 H66 H3A 2.9462 no . . H66 H59 3.2108 no . 2_756 H67 O11 3.0981 no . . H67 C2 3.4121 no . . H67 C3 3.5781 no . . H67 C58 3.0920 no . 2_756 H67 H2A 2.8860 no . . H67 H2B 3.3272 no . . H67 H3A 2.8981 no . . H67 H58 2.6110 no . 2_756 H68 O11 2.7934 no . . H68 C13 3.5908 no . . H68 C14 3.2447 no . . H68 H7B 3.4388 no . . H68 H13 3.2231 no . . H68 H14 2.5341 no . . H68 H57 3.4124 no . 2_756 H69 O17 2.9785 no . 2_756 H69 C13 3.0544 no . . H69 C14 3.4273 no . . H69 C88 3.4182 no . 4_565 H69 C89 3.0944 no . 4_565 H69 H13 2.6460 no . . H69 H14 3.3319 no . . H69 H87 3.5618 no . 2_756 H69 H88 3.5482 no . 4_565 H69 H89 3.0061 no . 4_565 H70 O20 3.4467 no . 3_676 H70 C87 3.2126 no . 4_565 H70 C88 2.7297 no . 4_565 H70 C89 3.3081 no . 4_565 H70 C92 3.4874 no . 4_565 H70 C93 2.8263 no . 4_565 H70 H87 3.4856 no . 2_756 H70 H87 3.3361 no . 4_565 H70 H88 2.8631 no . 4_565 H71 Cl4 3.4362 no . 4_565 H71 O16 3.1688 no . 4_565 H71 O17 2.5492 no . 4_565 H71 O20 3.3720 no . 3_676 H71 C88 3.5415 no . 2_756 H71 H87 3.5205 no . 2_756 H71 H88 2.5960 no . 2_756 H84A O20 2.9538 no . 2_645 H84A O23 2.9750 no . 2_645 H84B O13 2.7040 no . 1_545 H84B C95 3.3068 no . 3_676 H86 O15 2.8484 no . . H87 C68 3.1211 no . 2_746 H87 C69 3.0382 no . 2_746 H87 C70 2.9803 no . 2_746 H87 C71 2.9966 no . 2_746 H87 C72 3.0455 no . 2_746 H87 C73 3.1284 no . 2_746 H87 H69 3.5618 no . 2_746 H87 H70 3.4856 no . 2_746 H87 H70 3.3361 no . 4_564 H87 H71 3.5205 no . 2_746 H87 H94A 3.3117 no . 2_746 H87 H94B 3.1969 no . 2_746 H88 O17 2.5447 no . 3_766 H88 C64 3.2215 no . 2_746 H88 C65 3.4892 no . 2_746 H88 C70 3.5170 no . 2_746 H88 C71 2.8398 no . 2_746 H88 C72 3.3034 no . 2_746 H88 H64A 2.3729 no . 2_746 H88 H64B 3.5632 no . 2_746 H88 H69 3.5482 no . 4_564 H88 H70 2.8631 no . 4_564 H88 H71 2.5960 no . 2_746 H88 H94A 3.5874 no . 2_746 H89 Cl4 3.4645 no . 3_766 H89 O17 2.7339 no . 3_766 H89 O18 3.0254 no . 3_766 H89 C12 3.1662 no . 4_564 H89 C13 3.4471 no . 4_564 H89 C55 3.4858 no . 2_746 H89 C62 3.3396 no . 2_746 H89 C63 3.4737 no . 2_746 H89 H12 2.7443 no . 4_564 H89 H13 3.2614 no . 4_564 H89 H64A 3.2789 no . 2_746 H89 H69 3.0061 no . 4_564 H90 O14 2.6900 no . 1_545 H90 C11 2.9036 no . 4_564 H90 C12 2.8133 no . 4_564 H90 C13 3.5027 no . 4_564 H90 C57 3.3758 no . 2_746 H90 C58 3.5421 no . 2_746 H90 C63 3.4185 no . 2_746 H90 H11 3.0000 no . 4_564 H90 H12 2.8515 no . 4_564 H90 H57 3.3112 no . 2_746 H90 H58 3.4898 no . 2_746 H91 Cl3 3.3179 no . 1_545 H91 O13 2.4691 no . 1_545 H91 O14 3.0354 no . 1_545 H91 O22 3.5743 no . 2_645 H74A Cl2 3.1986 no . . H74A O7 2.8187 no . . H74A O10 2.4944 no . . H74B O10 3.1624 no . . H74B C41 3.4181 no . 1_545 H74B H41 2.6532 no . 1_545 H76 Cl4 3.5586 no . . H76 O15 3.4454 no . . H76 O16 2.5117 no . . H76 O20 3.4192 no . 2_645 H76 C60 3.4916 no . 2_756 H76 H53B 3.3995 no . 4_564 H76 H59 3.4194 no . 2_756 H76 H60 2.9510 no . 2_756 H77 O9 3.4006 no . 4_564 H77 C52 2.9861 no . 4_564 H77 C53 3.3564 no . 4_564 H77 C59 3.5325 no . 2_756 H77 H52A 2.6374 no . 4_564 H77 H52B 2.6743 no . 4_564 H77 H53B 2.7674 no . 4_564 H77 H59 2.7864 no . 2_756 H77 H60 3.2190 no . 2_756 H78 O9 3.0965 no . 4_564 H78 C31 2.8919 no . 3_676 H78 C32 2.7473 no . 3_676 H78 C33 3.4249 no . 3_676 H78 H4A 3.1224 no . . H78 H23 3.0745 no . 4_564 H78 H31 2.9980 no . 3_676 H78 H32 2.7781 no . 3_676 H78 H52A 3.5409 no . 4_564 H78 H52B 3.2068 no . 4_564 H79 O3 2.9080 no . 2_646 H79 C22 3.3508 no . 4_564 H79 C23 3.3386 no . 4_564 H79 C32 3.3862 no . 3_676 H79 C33 3.1140 no . 3_676 H79 C34 3.0966 no . 3_676 H79 C35 3.3873 no . 3_676 H79 H3B 3.3792 no . . H79 H4A 2.8493 no . . H79 H22 2.7316 no . 4_564 H79 H23 2.7001 no . 4_564 H79 H33 3.4860 no . 3_676 H79 H34 3.4350 no . 3_676 H80 Cl1 3.1041 no . 2_646 H80 O3 3.0602 no . 2_646 H80 O4 2.6878 no . 2_646 H80 O5 3.0569 no . 2_646 H80 H3B 2.9034 no . . H80 H22 2.9701 no . 4_564 H81 O10 2.8337 no . . H81 C41 3.4293 no . 1_545 H81 H3B 3.5592 no . . H81 H41 2.5417 no . 1_545 H47A O5 3.5225 no . . H47A C20 3.5351 no . 2_656 H47A C21 3.5817 no . 2_656 H47A C25 3.1581 no . 2_656 H47A C26 3.1238 no . 2_656 H47B C20 3.3431 no . 2_656 H47B C26 3.5473 no . 2_656 H47B H20 3.5016 no . 2_656 H47C O5 2.8018 no . . H47C C27 3.4118 no . 2_656 H47C C28 3.2726 no . 2_656 H47C C33 3.4906 no . 2_656 H47C C34 2.8925 no . 2_656 H47C C35 3.0173 no . 2_656 H47C H27A 2.7086 no . 2_656 H47C H34 2.9602 no . 2_656 H94A C87 3.0889 no . 2_756 H94A C88 3.3822 no . 2_756 H94A C92 3.5048 no . 2_756 H94A C93 3.0010 no . 2_756 H94A C95 3.5961 no . 4_675 H94A H87 3.3117 no . 2_756 H94A H88 3.5874 no . 2_756 H94B C87 3.3280 no . 2_756 H94B H87 3.1969 no . 2_756 H94C O15 3.3514 no . . H94C O19 3.0037 no . 4_675 H94C C55 3.5934 no . 2_756 H94C C59 3.5958 no . 2_756 H94C C60 3.0911 no . 2_756 H94C C61 2.7990 no . 2_756 H94C C62 3.0079 no . 2_756 H94C C63 3.5054 no . 2_756 H94C H54A 3.4161 no . 2_756 H94C H60 3.4749 no . 2_756 H94C H61 3.0636 no . 2_756 _database_code_depnum_ccdc_archive 'CCDC 896811' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_General7 #TrackingRef '13330_web_deposit_cif_file_6_YujiMikata_1345169473.TQENCdCIF.cif' _audit_creation_date 2012-05-31 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== data__TQEN-Cd(ClO4)2-MeOH-CHCl3 #TrackingRef '13330_web_deposit_cif_file_6_YujiMikata_1345169473.TQENCdCIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C44 H38 Cd Cl8 N6 O8' _chemical_formula_moiety 'C44 H38 Cd Cl8 N6 O8' _chemical_formula_weight 1174.85 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 11.8217(10) _cell_length_b 12.9831(9) _cell_length_c 16.4410(16) _cell_angle_alpha 103.246(3) _cell_angle_beta 101.278(4) _cell_angle_gamma 96.489(3) _cell_volume 2375.7(4) _cell_formula_units_Z 2 _cell_measurement_reflns_used 6186 _cell_measurement_theta_min 3.05 _cell_measurement_theta_max 27.48 _cell_measurement_temperature 223 #------------------------------------------------------------------------------ _exptl_crystal_description unknown _exptl_crystal_colour colorless _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.140 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.642 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1184.00 _exptl_absorpt_coefficient_mu 0.969 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.803 _exptl_absorpt_correction_T_max 0.908 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 223 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 23538 _diffrn_reflns_av_R_equivalents 0.0175 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measured_fraction_theta_full 0.993 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 20 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 10831 _reflns_number_gt 9700 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0447 _refine_ls_wR_factor_ref 0.1250 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 10831 _refine_ls_number_parameters 604 _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0696P)^2^+2.2830P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 1.120 _refine_diff_density_min -1.500 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Cd Cd -0.8075 1.2024 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cd(1) Cd 0.228546(16) 0.187491(15) 0.783199(12) 0.03076(8) Uani 1.0 2 d . . . Cl(1) Cl 0.72509(6) 0.05826(6) 0.89914(5) 0.04281(17) Uani 1.0 2 d . . . Cl(2) Cl 1.67771(9) 0.33168(9) 1.35365(10) 0.0786(4) Uani 1.0 2 d . . . Cl(3) Cl 1.02819(14) 0.40565(8) 1.07741(8) 0.0815(4) Uani 1.0 2 d . . . Cl(4) Cl 0.90847(13) 0.32112(11) 1.19228(7) 0.0799(4) Uani 1.0 2 d . . . Cl(5) Cl 1.06465(9) 0.20076(8) 1.10975(7) 0.0621(3) Uani 1.0 2 d . . . Cl(6) Cl 1.27083(15) 0.34456(14) 1.42870(9) 0.0996(5) Uani 1.0 2 d . . . Cl(7) Cl 1.29998(10) 0.16971(8) 1.29453(8) 0.0692(3) Uani 1.0 2 d . . . Cl(8) Cl 1.30516(12) 0.38255(10) 1.26809(9) 0.0823(4) Uani 1.0 2 d . . . O(1) O 0.8347(3) 0.0237(3) 0.9177(2) 0.0706(9) Uani 1.0 2 d . . . O(2) O 0.6362(3) -0.0202(3) 0.9073(3) 0.0688(8) Uani 1.0 2 d . . . O(3) O 0.7297(3) 0.1581(3) 0.9594(3) 0.0835(10) Uani 1.0 2 d . . . O(4) O 0.7039(4) 0.0719(3) 0.8151(3) 0.1003(14) Uani 1.0 2 d . . . O(5) O 1.6687(8) 0.4096(5) 1.4211(5) 0.189(4) Uani 1.0 2 d . . . O(6) O 1.7821(4) 0.3096(5) 1.3434(5) 0.144(3) Uani 1.0 2 d . . . O(7) O 1.6435(8) 0.3827(10) 1.2914(5) 0.259(6) Uani 1.0 2 d . . . O(8) O 1.6060(8) 0.2458(5) 1.3560(10) 0.346(9) Uani 1.0 2 d . . . N(1) N 0.3176(3) 0.05294(19) 0.83870(16) 0.0378(6) Uani 1.0 2 d . . . N(2) N 0.0886(2) 0.1085(2) 0.84649(15) 0.0353(5) Uani 1.0 2 d . . . N(3) N 0.3882(2) 0.15195(19) 0.72140(15) 0.0353(5) Uani 1.0 2 d . . . N(4) N 0.3473(2) 0.28253(19) 0.91932(15) 0.0354(5) Uani 1.0 2 d . . . N(5) N 0.0708(2) 0.28582(19) 0.77570(15) 0.0325(5) Uani 1.0 2 d . . . N(6) N 0.1014(2) 0.04516(19) 0.66767(15) 0.0339(5) Uani 1.0 2 d . . . C(1) C 0.2319(3) -0.0111(3) 0.8703(2) 0.0437(7) Uani 1.0 2 d . . . C(2) C 0.1519(3) 0.0585(3) 0.9106(2) 0.0436(7) Uani 1.0 2 d . . . C(3) C 0.3581(3) -0.0128(3) 0.7681(2) 0.0437(7) Uani 1.0 2 d . . . C(4) C 0.4094(3) 0.0531(3) 0.7155(2) 0.0402(7) Uani 1.0 2 d . . . C(5) C 0.4781(3) 0.0051(3) 0.6605(3) 0.0501(8) Uani 1.0 2 d . . . C(6) C 0.5253(3) 0.0617(3) 0.6129(3) 0.0539(9) Uani 1.0 2 d . . . C(7) C 0.5560(3) 0.2340(4) 0.5710(3) 0.0581(10) Uani 1.0 2 d . . . C(8) C 0.5376(4) 0.3368(4) 0.5807(3) 0.0606(10) Uani 1.0 2 d . . . C(9) C 0.4709(3) 0.3807(3) 0.6377(3) 0.0524(8) Uani 1.0 2 d . . . C(10) C 0.4235(3) 0.3199(3) 0.6846(2) 0.0413(7) Uani 1.0 2 d . . . C(11) C 0.4396(3) 0.2129(3) 0.67543(19) 0.0380(6) Uani 1.0 2 d . . . C(12) C 0.5083(3) 0.1687(3) 0.6186(2) 0.0462(8) Uani 1.0 2 d . . . C(13) C 0.4189(3) 0.1117(3) 0.9080(2) 0.0424(7) Uani 1.0 2 d . . . C(14) C 0.4028(3) 0.2195(3) 0.95976(19) 0.0365(6) Uani 1.0 2 d . . . C(15) C 0.4569(3) 0.2514(3) 1.0483(2) 0.0459(7) Uani 1.0 2 d . . . C(16) C 0.4526(4) 0.3517(3) 1.0947(2) 0.0510(8) Uani 1.0 2 d . . . C(17) C 0.3927(4) 0.5291(3) 1.0978(3) 0.0570(10) Uani 1.0 2 d . . . C(18) C 0.3430(4) 0.5968(3) 1.0541(3) 0.0608(11) Uani 1.0 2 d . . . C(19) C 0.2940(4) 0.5606(3) 0.9665(3) 0.0570(10) Uani 1.0 2 d . . . C(20) C 0.2939(3) 0.4571(3) 0.9225(3) 0.0460(7) Uani 1.0 2 d . . . C(21) C 0.3450(3) 0.3857(3) 0.96499(19) 0.0371(6) Uani 1.0 2 d . . . C(22) C 0.3968(3) 0.4219(3) 1.0542(2) 0.0439(7) Uani 1.0 2 d . . . C(23) C 0.0386(3) 0.2003(3) 0.88789(19) 0.0398(7) Uani 1.0 2 d . . . C(24) C -0.0013(3) 0.2634(3) 0.82454(18) 0.0354(6) Uani 1.0 2 d . . . C(25) C -0.1120(3) 0.2960(3) 0.8182(3) 0.0458(7) Uani 1.0 2 d . . . C(26) C -0.1473(3) 0.3523(3) 0.7608(3) 0.0465(8) Uani 1.0 2 d . . . C(27) C -0.1037(4) 0.4373(3) 0.6469(3) 0.0531(9) Uani 1.0 2 d . . . C(28) C -0.0277(4) 0.4620(4) 0.5997(3) 0.0585(10) Uani 1.0 2 d . . . C(29) C 0.0821(4) 0.4285(3) 0.6095(3) 0.0487(8) Uani 1.0 2 d . . . C(30) C 0.1131(3) 0.3693(3) 0.66685(19) 0.0395(7) Uani 1.0 2 d . . . C(31) C 0.0369(3) 0.3438(3) 0.71825(17) 0.0326(6) Uani 1.0 2 d . . . C(32) C -0.0729(3) 0.3789(3) 0.7083(2) 0.0390(6) Uani 1.0 2 d . . . C(33) C -0.0012(3) 0.0279(3) 0.77961(19) 0.0387(6) Uani 1.0 2 d . . . C(34) C 0.0402(3) -0.0204(3) 0.70015(18) 0.0348(6) Uani 1.0 2 d . . . C(35) C 0.0086(3) -0.1316(3) 0.6618(2) 0.0422(7) Uani 1.0 2 d . . . C(36) C 0.0418(3) -0.1747(3) 0.5892(3) 0.0484(8) Uani 1.0 2 d . . . C(37) C 0.1334(3) -0.1453(4) 0.4704(3) 0.0549(9) Uani 1.0 2 d . . . C(38) C 0.1845(3) -0.0761(4) 0.4328(3) 0.0576(10) Uani 1.0 2 d . . . C(39) C 0.2092(3) 0.0351(4) 0.4723(3) 0.0527(9) Uani 1.0 2 d . . . C(40) C 0.1823(3) 0.0743(3) 0.5497(2) 0.0416(7) Uani 1.0 2 d . . . C(41) C 0.1284(3) 0.0039(3) 0.59025(18) 0.0354(6) Uani 1.0 2 d . . . C(42) C 0.1013(3) -0.1078(3) 0.5494(2) 0.0423(7) Uani 1.0 2 d . . . C(43) C 0.9637(4) 0.2891(3) 1.0997(3) 0.0534(9) Uani 1.0 2 d . . . C(44) C 1.3413(4) 0.3080(4) 1.3436(3) 0.0633(11) Uani 1.0 2 d . . . H(1) H 0.2738 -0.0435 0.9129 0.0525 Uiso 1.0 2 calc R . . H(2) H 0.1848 -0.0692 0.8224 0.0525 Uiso 1.0 2 calc R . . H(3) H 0.0955 0.0145 0.9304 0.0523 Uiso 1.0 2 calc R . . H(4) H 0.1983 0.1145 0.9604 0.0523 Uiso 1.0 2 calc R . . H(5) H 0.2922 -0.0660 0.7306 0.0524 Uiso 1.0 2 calc R . . H(6) H 0.4173 -0.0516 0.7920 0.0524 Uiso 1.0 2 calc R . . H(7) H 0.4905 -0.0658 0.6573 0.0601 Uiso 1.0 2 calc R . . H(8) H 0.5698 0.0299 0.5756 0.0647 Uiso 1.0 2 calc R . . H(9) H 0.6008 0.2057 0.5326 0.0697 Uiso 1.0 2 calc R . . H(10) H 0.5698 0.3792 0.5489 0.0727 Uiso 1.0 2 calc R . . H(11) H 0.4586 0.4521 0.6437 0.0628 Uiso 1.0 2 calc R . . H(12) H 0.3799 0.3503 0.7233 0.0496 Uiso 1.0 2 calc R . . H(13) H 0.4862 0.1229 0.8826 0.0508 Uiso 1.0 2 calc R . . H(14) H 0.4378 0.0664 0.9473 0.0508 Uiso 1.0 2 calc R . . H(15) H 0.4954 0.2041 1.0748 0.0551 Uiso 1.0 2 calc R . . H(16) H 0.4870 0.3736 1.1538 0.0612 Uiso 1.0 2 calc R . . H(17) H 0.4245 0.5537 1.1572 0.0683 Uiso 1.0 2 calc R . . H(18) H 0.3420 0.6679 1.0833 0.0729 Uiso 1.0 2 calc R . . H(19) H 0.2604 0.6078 0.9369 0.0684 Uiso 1.0 2 calc R . . H(20) H 0.2593 0.4338 0.8634 0.0551 Uiso 1.0 2 calc R . . H(21) H 0.0976 0.2467 0.9368 0.0477 Uiso 1.0 2 calc R . . H(22) H -0.0279 0.1741 0.9094 0.0477 Uiso 1.0 2 calc R . . H(23) H -0.1608 0.2787 0.8535 0.0549 Uiso 1.0 2 calc R . . H(24) H -0.2211 0.3738 0.7559 0.0558 Uiso 1.0 2 calc R . . H(25) H -0.1772 0.4592 0.6389 0.0637 Uiso 1.0 2 calc R . . H(26) H -0.0487 0.5020 0.5598 0.0702 Uiso 1.0 2 calc R . . H(27) H 0.1343 0.4467 0.5766 0.0585 Uiso 1.0 2 calc R . . H(28) H 0.1857 0.3455 0.6721 0.0474 Uiso 1.0 2 calc R . . H(29) H -0.0689 0.0619 0.7628 0.0464 Uiso 1.0 2 calc R . . H(30) H -0.0273 -0.0299 0.8043 0.0464 Uiso 1.0 2 calc R . . H(31) H -0.0354 -0.1754 0.6867 0.0506 Uiso 1.0 2 calc R . . H(32) H 0.0252 -0.2493 0.5652 0.0581 Uiso 1.0 2 calc R . . H(33) H 0.1189 -0.2193 0.4438 0.0659 Uiso 1.0 2 calc R . . H(34) H 0.2037 -0.1023 0.3799 0.0691 Uiso 1.0 2 calc R . . H(35) H 0.2443 0.0824 0.4454 0.0633 Uiso 1.0 2 calc R . . H(36) H 0.1996 0.1484 0.5759 0.0499 Uiso 1.0 2 calc R . . H(37) H 0.8976 0.2525 1.0507 0.0640 Uiso 1.0 2 calc R . . H(38) H 1.4269 0.3237 1.3670 0.0759 Uiso 1.0 2 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cd(1) 0.03124(11) 0.03015(12) 0.03213(12) 0.00718(8) 0.00674(8) 0.00988(8) Cl(1) 0.0360(4) 0.0409(4) 0.0495(4) 0.0040(3) 0.0037(3) 0.0139(3) Cl(2) 0.0513(5) 0.0577(6) 0.1187(10) 0.0065(5) 0.0342(6) -0.0049(6) Cl(3) 0.1279(11) 0.0462(6) 0.0781(8) 0.0123(6) 0.0357(7) 0.0219(5) Cl(4) 0.1106(10) 0.0839(8) 0.0563(6) 0.0304(7) 0.0344(6) 0.0201(6) Cl(5) 0.0718(6) 0.0594(6) 0.0603(6) 0.0168(5) 0.0123(5) 0.0252(5) Cl(6) 0.1111(11) 0.1191(12) 0.0642(7) 0.0527(9) 0.0169(7) 0.0011(7) Cl(7) 0.0648(6) 0.0532(6) 0.0839(7) 0.0138(5) 0.0137(5) 0.0076(5) Cl(8) 0.0893(8) 0.0612(7) 0.1005(9) 0.0111(6) 0.0342(7) 0.0190(6) O(1) 0.0437(14) 0.096(3) 0.091(3) 0.0244(14) 0.0239(14) 0.0498(19) O(2) 0.0488(15) 0.0502(15) 0.108(3) -0.0010(12) 0.0289(15) 0.0175(15) O(3) 0.087(3) 0.0473(16) 0.096(3) 0.0063(15) 0.0085(19) -0.0078(16) O(4) 0.128(4) 0.089(3) 0.066(2) -0.014(3) -0.031(2) 0.0425(18) O(5) 0.340(10) 0.104(4) 0.173(6) 0.052(5) 0.174(7) 0.026(4) O(6) 0.101(3) 0.180(5) 0.227(6) 0.089(4) 0.096(4) 0.124(5) O(7) 0.211(8) 0.421(15) 0.134(6) 0.179(10) -0.022(6) 0.039(8) O(8) 0.214(8) 0.071(4) 0.72(3) -0.053(5) 0.278(12) -0.071(7) N(1) 0.0425(13) 0.0304(12) 0.0379(13) 0.0087(10) 0.0017(10) 0.0089(10) N(2) 0.0393(12) 0.0374(13) 0.0315(12) 0.0057(10) 0.0078(10) 0.0141(10) N(3) 0.0315(11) 0.0368(12) 0.0355(12) 0.0106(10) 0.0064(10) 0.0042(10) N(4) 0.0345(12) 0.0327(12) 0.0360(12) 0.0060(10) 0.0039(10) 0.0061(10) N(5) 0.0327(11) 0.0339(12) 0.0327(12) 0.0067(9) 0.0100(9) 0.0098(10) N(6) 0.0328(11) 0.0364(12) 0.0322(12) 0.0063(9) 0.0050(9) 0.0100(10) C(1) 0.0486(17) 0.0362(15) 0.0462(17) 0.0066(13) 0.0003(14) 0.0195(13) C(2) 0.0520(18) 0.0439(17) 0.0381(16) 0.0041(14) 0.0068(13) 0.0216(13) C(3) 0.0490(17) 0.0314(14) 0.0468(17) 0.0157(13) 0.0032(14) 0.0046(13) C(4) 0.0375(15) 0.0377(15) 0.0380(15) 0.0130(12) -0.0005(12) -0.0004(12) C(5) 0.0435(17) 0.0496(19) 0.0503(19) 0.0223(15) 0.0043(14) -0.0024(15) C(6) 0.0421(17) 0.065(3) 0.0488(19) 0.0216(16) 0.0127(15) -0.0039(17) C(7) 0.0420(18) 0.086(3) 0.0468(19) 0.0101(18) 0.0175(15) 0.0112(19) C(8) 0.0453(19) 0.085(3) 0.054(2) -0.0011(18) 0.0127(16) 0.027(2) C(9) 0.0428(17) 0.055(2) 0.056(2) -0.0004(15) 0.0075(15) 0.0152(17) C(10) 0.0348(14) 0.0462(17) 0.0409(16) 0.0049(12) 0.0071(12) 0.0094(13) C(11) 0.0279(13) 0.0462(16) 0.0341(14) 0.0067(11) 0.0020(11) 0.0029(12) C(12) 0.0321(14) 0.064(2) 0.0374(16) 0.0094(14) 0.0066(12) 0.0024(15) C(13) 0.0417(16) 0.0379(15) 0.0422(16) 0.0123(12) -0.0038(13) 0.0085(13) C(14) 0.0364(14) 0.0350(14) 0.0361(15) 0.0035(11) 0.0038(11) 0.0102(12) C(15) 0.0481(17) 0.0480(18) 0.0373(16) 0.0027(14) -0.0007(13) 0.0139(14) C(16) 0.0547(19) 0.056(2) 0.0318(15) -0.0034(16) 0.0027(14) 0.0035(14) C(17) 0.055(2) 0.051(2) 0.053(2) 0.0011(16) 0.0173(17) -0.0106(17) C(18) 0.051(2) 0.0393(18) 0.084(3) 0.0049(15) 0.0259(19) -0.0077(18) C(19) 0.0458(18) 0.0381(17) 0.085(3) 0.0118(14) 0.0153(18) 0.0085(18) C(20) 0.0417(16) 0.0356(16) 0.058(2) 0.0089(13) 0.0085(14) 0.0073(14) C(21) 0.0321(13) 0.0347(14) 0.0412(15) 0.0033(11) 0.0100(12) 0.0028(12) C(22) 0.0402(16) 0.0423(17) 0.0428(17) 0.0007(13) 0.0119(13) -0.0006(13) C(23) 0.0473(16) 0.0411(16) 0.0372(15) 0.0080(13) 0.0194(13) 0.0139(13) C(24) 0.0385(14) 0.0353(14) 0.0350(14) 0.0074(11) 0.0139(12) 0.0093(12) C(25) 0.0442(17) 0.0482(18) 0.0522(19) 0.0132(14) 0.0250(15) 0.0126(15) C(26) 0.0410(16) 0.0491(18) 0.057(2) 0.0195(14) 0.0200(15) 0.0148(15) C(27) 0.057(2) 0.057(2) 0.056(2) 0.0313(17) 0.0157(17) 0.0226(17) C(28) 0.075(3) 0.060(3) 0.056(2) 0.0294(19) 0.0162(19) 0.0345(18) C(29) 0.058(2) 0.0530(19) 0.0434(17) 0.0114(16) 0.0164(15) 0.0229(15) C(30) 0.0388(15) 0.0429(16) 0.0401(16) 0.0084(12) 0.0105(12) 0.0150(13) C(31) 0.0342(13) 0.0303(13) 0.0316(13) 0.0062(11) 0.0055(11) 0.0058(11) C(32) 0.0425(15) 0.0355(15) 0.0405(16) 0.0135(12) 0.0103(13) 0.0085(12) C(33) 0.0390(15) 0.0389(15) 0.0399(15) 0.0018(12) 0.0113(12) 0.0142(13) C(34) 0.0313(13) 0.0367(14) 0.0354(14) 0.0053(11) 0.0023(11) 0.0119(12) C(35) 0.0398(15) 0.0394(16) 0.0444(17) 0.0038(12) 0.0028(13) 0.0122(13) C(36) 0.0440(17) 0.0375(16) 0.054(2) 0.0053(13) -0.0004(14) 0.0026(14) C(37) 0.0445(18) 0.063(3) 0.0439(18) 0.0138(16) 0.0017(15) -0.0067(16) C(38) 0.0412(17) 0.089(3) 0.0346(16) 0.0186(18) 0.0062(14) -0.0005(17) C(39) 0.0406(17) 0.082(3) 0.0400(17) 0.0170(17) 0.0107(14) 0.0203(17) C(40) 0.0369(15) 0.0519(18) 0.0369(15) 0.0079(13) 0.0069(12) 0.0142(14) C(41) 0.0298(13) 0.0439(16) 0.0307(14) 0.0108(11) 0.0021(11) 0.0078(12) C(42) 0.0351(14) 0.0452(17) 0.0395(16) 0.0107(12) -0.0008(12) 0.0026(13) C(43) 0.069(3) 0.0458(19) 0.0427(18) 0.0074(16) 0.0092(16) 0.0102(15) C(44) 0.0437(18) 0.059(3) 0.074(3) 0.0118(16) 0.0070(18) -0.005(2) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2006)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Cd(1) N(1) 2.400(3) yes . . Cd(1) N(2) 2.377(3) yes . . Cd(1) N(3) 2.354(3) yes . . Cd(1) N(4) 2.370(2) yes . . Cd(1) N(5) 2.376(3) yes . . Cd(1) N(6) 2.435(2) yes . . Cl(1) O(1) 1.419(3) yes . . Cl(1) O(2) 1.426(3) yes . . Cl(1) O(3) 1.428(4) yes . . Cl(1) O(4) 1.411(4) yes . . Cl(2) O(5) 1.350(7) yes . . Cl(2) O(6) 1.332(6) yes . . Cl(2) O(7) 1.364(11) yes . . Cl(2) O(8) 1.335(9) yes . . Cl(3) C(43) 1.763(5) yes . . Cl(4) C(43) 1.754(5) yes . . Cl(5) C(43) 1.757(5) yes . . Cl(6) C(44) 1.766(5) yes . . Cl(7) C(44) 1.759(4) yes . . Cl(8) C(44) 1.760(5) yes . . N(1) C(1) 1.483(5) yes . . N(1) C(3) 1.470(5) yes . . N(1) C(13) 1.475(4) yes . . N(2) C(2) 1.487(5) yes . . N(2) C(23) 1.475(5) yes . . N(2) C(33) 1.482(4) yes . . N(3) C(4) 1.321(4) yes . . N(3) C(11) 1.382(5) yes . . N(4) C(14) 1.320(5) yes . . N(4) C(21) 1.383(4) yes . . N(5) C(24) 1.332(5) yes . . N(5) C(31) 1.366(4) yes . . N(6) C(34) 1.324(5) yes . . N(6) C(41) 1.376(4) yes . . C(1) C(2) 1.521(5) yes . . C(3) C(4) 1.507(6) yes . . C(4) C(5) 1.417(5) yes . . C(5) C(6) 1.343(6) yes . . C(6) C(12) 1.411(6) yes . . C(7) C(8) 1.355(7) yes . . C(7) C(12) 1.421(7) yes . . C(8) C(9) 1.404(6) yes . . C(9) C(10) 1.371(6) yes . . C(10) C(11) 1.402(5) yes . . C(11) C(12) 1.420(5) yes . . C(13) C(14) 1.515(5) yes . . C(14) C(15) 1.414(4) yes . . C(15) C(16) 1.362(5) yes . . C(16) C(22) 1.397(6) yes . . C(17) C(18) 1.370(7) yes . . C(17) C(22) 1.423(5) yes . . C(18) C(19) 1.390(6) yes . . C(19) C(20) 1.372(5) yes . . C(20) C(21) 1.404(5) yes . . C(21) C(22) 1.420(5) yes . . C(23) C(24) 1.505(5) yes . . C(24) C(25) 1.413(5) yes . . C(25) C(26) 1.352(6) yes . . C(26) C(32) 1.416(6) yes . . C(27) C(28) 1.354(7) yes . . C(27) C(32) 1.412(6) yes . . C(28) C(29) 1.407(6) yes . . C(29) C(30) 1.369(6) yes . . C(30) C(31) 1.412(5) yes . . C(31) C(32) 1.415(5) yes . . C(33) C(34) 1.511(5) yes . . C(34) C(35) 1.411(4) yes . . C(35) C(36) 1.350(5) yes . . C(36) C(42) 1.406(6) yes . . C(37) C(38) 1.355(7) yes . . C(37) C(42) 1.418(5) yes . . C(38) C(39) 1.410(6) yes . . C(39) C(40) 1.371(5) yes . . C(40) C(41) 1.414(5) yes . . C(41) C(42) 1.422(5) yes . . C(1) H(1) 0.980 no . . C(1) H(2) 0.980 no . . C(2) H(3) 0.980 no . . C(2) H(4) 0.980 no . . C(3) H(5) 0.980 no . . C(3) H(6) 0.980 no . . C(5) H(7) 0.940 no . . C(6) H(8) 0.940 no . . C(7) H(9) 0.940 no . . C(8) H(10) 0.940 no . . C(9) H(11) 0.940 no . . C(10) H(12) 0.940 no . . C(13) H(13) 0.980 no . . C(13) H(14) 0.980 no . . C(15) H(15) 0.940 no . . C(16) H(16) 0.940 no . . C(17) H(17) 0.940 no . . C(18) H(18) 0.940 no . . C(19) H(19) 0.940 no . . C(20) H(20) 0.940 no . . C(23) H(21) 0.980 no . . C(23) H(22) 0.980 no . . C(25) H(23) 0.940 no . . C(26) H(24) 0.940 no . . C(27) H(25) 0.940 no . . C(28) H(26) 0.940 no . . C(29) H(27) 0.940 no . . C(30) H(28) 0.940 no . . C(33) H(29) 0.980 no . . C(33) H(30) 0.980 no . . C(35) H(31) 0.940 no . . C(36) H(32) 0.940 no . . C(37) H(33) 0.940 no . . C(38) H(34) 0.940 no . . C(39) H(35) 0.940 no . . C(40) H(36) 0.940 no . . C(43) H(37) 0.990 no . . C(44) H(38) 0.990 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 N(1) Cd(1) N(2) 74.69(10) yes . . . N(1) Cd(1) N(3) 70.83(10) yes . . . N(1) Cd(1) N(4) 75.53(8) yes . . . N(1) Cd(1) N(5) 147.01(10) yes . . . N(1) Cd(1) N(6) 88.81(8) yes . . . N(2) Cd(1) N(3) 142.12(9) yes . . . N(2) Cd(1) N(4) 92.00(9) yes . . . N(2) Cd(1) N(5) 72.72(10) yes . . . N(2) Cd(1) N(6) 74.25(8) yes . . . N(3) Cd(1) N(4) 94.17(8) yes . . . N(3) Cd(1) N(5) 141.81(10) yes . . . N(3) Cd(1) N(6) 89.68(8) yes . . . N(4) Cd(1) N(5) 100.57(8) yes . . . N(4) Cd(1) N(6) 161.57(10) yes . . . N(5) Cd(1) N(6) 87.22(8) yes . . . O(1) Cl(1) O(2) 108.9(2) yes . . . O(1) Cl(1) O(3) 108.40(19) yes . . . O(1) Cl(1) O(4) 109.0(3) yes . . . O(2) Cl(1) O(3) 109.8(2) yes . . . O(2) Cl(1) O(4) 110.8(2) yes . . . O(3) Cl(1) O(4) 109.9(3) yes . . . O(5) Cl(2) O(6) 120.5(5) yes . . . O(5) Cl(2) O(7) 97.3(6) yes . . . O(5) Cl(2) O(8) 104.5(7) yes . . . O(6) Cl(2) O(7) 103.7(6) yes . . . O(6) Cl(2) O(8) 112.6(5) yes . . . O(7) Cl(2) O(8) 118.0(7) yes . . . Cd(1) N(1) C(1) 110.0(2) yes . . . Cd(1) N(1) C(3) 106.4(2) yes . . . Cd(1) N(1) C(13) 105.75(19) yes . . . C(1) N(1) C(3) 112.4(3) yes . . . C(1) N(1) C(13) 112.1(3) yes . . . C(3) N(1) C(13) 109.8(3) yes . . . Cd(1) N(2) C(2) 107.85(19) yes . . . Cd(1) N(2) C(23) 103.80(19) yes . . . Cd(1) N(2) C(33) 110.22(19) yes . . . C(2) N(2) C(23) 111.6(3) yes . . . C(2) N(2) C(33) 111.1(3) yes . . . C(23) N(2) C(33) 111.9(3) yes . . . Cd(1) N(3) C(4) 113.2(3) yes . . . Cd(1) N(3) C(11) 126.1(2) yes . . . C(4) N(3) C(11) 118.8(3) yes . . . Cd(1) N(4) C(14) 112.54(17) yes . . . Cd(1) N(4) C(21) 127.41(19) yes . . . C(14) N(4) C(21) 118.6(3) yes . . . Cd(1) N(5) C(24) 112.5(2) yes . . . Cd(1) N(5) C(31) 127.7(2) yes . . . C(24) N(5) C(31) 118.7(3) yes . . . Cd(1) N(6) C(34) 109.84(17) yes . . . Cd(1) N(6) C(41) 124.01(18) yes . . . C(34) N(6) C(41) 118.3(3) yes . . . N(1) C(1) C(2) 111.1(3) yes . . . N(2) C(2) C(1) 109.7(3) yes . . . N(1) C(3) C(4) 112.7(3) yes . . . N(3) C(4) C(3) 119.5(3) yes . . . N(3) C(4) C(5) 122.4(4) yes . . . C(3) C(4) C(5) 118.1(3) yes . . . C(4) C(5) C(6) 119.6(4) yes . . . C(5) C(6) C(12) 120.3(4) yes . . . C(8) C(7) C(12) 120.5(4) yes . . . C(7) C(8) C(9) 120.7(5) yes . . . C(8) C(9) C(10) 120.3(4) yes . . . C(9) C(10) C(11) 120.5(4) yes . . . N(3) C(11) C(10) 119.6(3) yes . . . N(3) C(11) C(12) 121.1(3) yes . . . C(10) C(11) C(12) 119.3(4) yes . . . C(6) C(12) C(7) 123.7(4) yes . . . C(6) C(12) C(11) 117.7(4) yes . . . C(7) C(12) C(11) 118.7(4) yes . . . N(1) C(13) C(14) 115.6(3) yes . . . N(4) C(14) C(13) 118.8(3) yes . . . N(4) C(14) C(15) 123.0(3) yes . . . C(13) C(14) C(15) 118.0(3) yes . . . C(14) C(15) C(16) 119.2(4) yes . . . C(15) C(16) C(22) 119.8(3) yes . . . C(18) C(17) C(22) 120.7(4) yes . . . C(17) C(18) C(19) 120.1(4) yes . . . C(18) C(19) C(20) 121.0(4) yes . . . C(19) C(20) C(21) 120.5(4) yes . . . N(4) C(21) C(20) 119.9(3) yes . . . N(4) C(21) C(22) 120.9(3) yes . . . C(20) C(21) C(22) 119.1(3) yes . . . C(16) C(22) C(17) 122.9(3) yes . . . C(16) C(22) C(21) 118.5(3) yes . . . C(17) C(22) C(21) 118.5(4) yes . . . N(2) C(23) C(24) 110.1(3) yes . . . N(5) C(24) C(23) 117.6(3) yes . . . N(5) C(24) C(25) 122.4(3) yes . . . C(23) C(24) C(25) 120.0(3) yes . . . C(24) C(25) C(26) 119.5(4) yes . . . C(25) C(26) C(32) 119.9(4) yes . . . C(28) C(27) C(32) 120.3(4) yes . . . C(27) C(28) C(29) 120.9(4) yes . . . C(28) C(29) C(30) 120.0(4) yes . . . C(29) C(30) C(31) 120.6(3) yes . . . N(5) C(31) C(30) 119.3(3) yes . . . N(5) C(31) C(32) 122.0(3) yes . . . C(30) C(31) C(32) 118.8(3) yes . . . C(26) C(32) C(27) 123.1(4) yes . . . C(26) C(32) C(31) 117.5(3) yes . . . C(27) C(32) C(31) 119.4(4) yes . . . N(2) C(33) C(34) 114.2(3) yes . . . N(6) C(34) C(33) 117.9(3) yes . . . N(6) C(34) C(35) 122.9(3) yes . . . C(33) C(34) C(35) 119.2(3) yes . . . C(34) C(35) C(36) 119.5(4) yes . . . C(35) C(36) C(42) 119.9(3) yes . . . C(38) C(37) C(42) 120.9(4) yes . . . C(37) C(38) C(39) 120.7(4) yes . . . C(38) C(39) C(40) 120.2(4) yes . . . C(39) C(40) C(41) 120.3(4) yes . . . N(6) C(41) C(40) 119.3(3) yes . . . N(6) C(41) C(42) 121.3(3) yes . . . C(40) C(41) C(42) 119.3(3) yes . . . C(36) C(42) C(37) 123.7(3) yes . . . C(36) C(42) C(41) 117.8(3) yes . . . C(37) C(42) C(41) 118.5(4) yes . . . Cl(3) C(43) Cl(4) 111.2(2) yes . . . Cl(3) C(43) Cl(5) 110.5(3) yes . . . Cl(4) C(43) Cl(5) 110.8(3) yes . . . Cl(6) C(44) Cl(7) 109.8(3) yes . . . Cl(6) C(44) Cl(8) 110.1(3) yes . . . Cl(7) C(44) Cl(8) 110.4(3) yes . . . N(1) C(1) H(1) 109.409 no . . . N(1) C(1) H(2) 109.411 no . . . C(2) C(1) H(1) 109.419 no . . . C(2) C(1) H(2) 109.415 no . . . H(1) C(1) H(2) 108.027 no . . . N(2) C(2) H(3) 109.723 no . . . N(2) C(2) H(4) 109.725 no . . . C(1) C(2) H(3) 109.725 no . . . C(1) C(2) H(4) 109.724 no . . . H(3) C(2) H(4) 108.208 no . . . N(1) C(3) H(5) 109.064 no . . . N(1) C(3) H(6) 109.057 no . . . C(4) C(3) H(5) 109.052 no . . . C(4) C(3) H(6) 109.058 no . . . H(5) C(3) H(6) 107.822 no . . . C(4) C(5) H(7) 120.227 no . . . C(6) C(5) H(7) 120.219 no . . . C(5) C(6) H(8) 119.838 no . . . C(12) C(6) H(8) 119.850 no . . . C(8) C(7) H(9) 119.748 no . . . C(12) C(7) H(9) 119.731 no . . . C(7) C(8) H(10) 119.661 no . . . C(9) C(8) H(10) 119.655 no . . . C(8) C(9) H(11) 119.829 no . . . C(10) C(9) H(11) 119.844 no . . . C(9) C(10) H(12) 119.751 no . . . C(11) C(10) H(12) 119.769 no . . . N(1) C(13) H(13) 108.378 no . . . N(1) C(13) H(14) 108.376 no . . . C(14) C(13) H(13) 108.375 no . . . C(14) C(13) H(14) 108.372 no . . . H(13) C(13) H(14) 107.450 no . . . C(14) C(15) H(15) 120.387 no . . . C(16) C(15) H(15) 120.400 no . . . C(15) C(16) H(16) 120.124 no . . . C(22) C(16) H(16) 120.112 no . . . C(18) C(17) H(17) 119.667 no . . . C(22) C(17) H(17) 119.672 no . . . C(17) C(18) H(18) 119.952 no . . . C(19) C(18) H(18) 119.944 no . . . C(18) C(19) H(19) 119.506 no . . . C(20) C(19) H(19) 119.521 no . . . C(19) C(20) H(20) 119.723 no . . . C(21) C(20) H(20) 119.729 no . . . N(2) C(23) H(21) 109.632 no . . . N(2) C(23) H(22) 109.643 no . . . C(24) C(23) H(21) 109.638 no . . . C(24) C(23) H(22) 109.634 no . . . H(21) C(23) H(22) 108.161 no . . . C(24) C(25) H(23) 120.225 no . . . C(26) C(25) H(23) 120.226 no . . . C(25) C(26) H(24) 120.059 no . . . C(32) C(26) H(24) 120.047 no . . . C(28) C(27) H(25) 119.828 no . . . C(32) C(27) H(25) 119.822 no . . . C(27) C(28) H(26) 119.544 no . . . C(29) C(28) H(26) 119.542 no . . . C(28) C(29) H(27) 120.004 no . . . C(30) C(29) H(27) 120.006 no . . . C(29) C(30) H(28) 119.708 no . . . C(31) C(30) H(28) 119.695 no . . . N(2) C(33) H(29) 108.700 no . . . N(2) C(33) H(30) 108.700 no . . . C(34) C(33) H(29) 108.699 no . . . C(34) C(33) H(30) 108.703 no . . . H(29) C(33) H(30) 107.624 no . . . C(34) C(35) H(31) 120.234 no . . . C(36) C(35) H(31) 120.227 no . . . C(35) C(36) H(32) 120.061 no . . . C(42) C(36) H(32) 120.067 no . . . C(38) C(37) H(33) 119.545 no . . . C(42) C(37) H(33) 119.529 no . . . C(37) C(38) H(34) 119.660 no . . . C(39) C(38) H(34) 119.672 no . . . C(38) C(39) H(35) 119.884 no . . . C(40) C(39) H(35) 119.875 no . . . C(39) C(40) H(36) 119.854 no . . . C(41) C(40) H(36) 119.841 no . . . Cl(3) C(43) H(37) 108.077 no . . . Cl(4) C(43) H(37) 108.067 no . . . Cl(5) C(43) H(37) 108.065 no . . . Cl(6) C(44) H(38) 108.844 no . . . Cl(7) C(44) H(38) 108.846 no . . . Cl(8) C(44) H(38) 108.835 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N(1) Cd(1) N(2) C(2) 22.41(11) no . . . . N(1) Cd(1) N(2) C(23) 140.90(13) no . . . . N(1) Cd(1) N(2) C(33) -99.08(15) no . . . . N(2) Cd(1) N(1) C(1) 7.01(11) no . . . . N(2) Cd(1) N(1) C(3) 128.99(13) no . . . . N(2) Cd(1) N(1) C(13) -114.26(15) no . . . . N(1) Cd(1) N(3) C(4) 28.71(13) no . . . . N(1) Cd(1) N(3) C(11) -167.07(16) no . . . . N(3) Cd(1) N(1) C(1) -157.05(14) no . . . . N(3) Cd(1) N(1) C(3) -35.08(12) no . . . . N(3) Cd(1) N(1) C(13) 81.67(15) no . . . . N(1) Cd(1) N(4) C(14) -0.59(15) no . . . . N(1) Cd(1) N(4) C(21) -166.3(3) no . . . . N(4) Cd(1) N(1) C(1) 103.21(14) no . . . . N(4) Cd(1) N(1) C(3) -134.81(15) no . . . . N(4) Cd(1) N(1) C(13) -18.06(14) no . . . . N(1) Cd(1) N(5) C(24) 3.8(2) no . . . . N(1) Cd(1) N(5) C(31) -163.61(13) no . . . . N(5) Cd(1) N(1) C(1) 16.1(2) no . . . . N(5) Cd(1) N(1) C(3) 138.04(13) no . . . . N(5) Cd(1) N(1) C(13) -105.21(16) no . . . . N(1) Cd(1) N(6) C(34) 58.52(16) no . . . . N(1) Cd(1) N(6) C(41) -89.87(19) no . . . . N(6) Cd(1) N(1) C(1) -66.98(13) no . . . . N(6) Cd(1) N(1) C(3) 54.99(13) no . . . . N(6) Cd(1) N(1) C(13) 171.75(15) no . . . . N(2) Cd(1) N(3) C(4) 3.2(2) no . . . . N(2) Cd(1) N(3) C(11) 167.38(12) no . . . . N(3) Cd(1) N(2) C(2) 47.40(18) no . . . . N(3) Cd(1) N(2) C(23) 165.88(10) no . . . . N(3) Cd(1) N(2) C(33) -74.09(19) no . . . . N(2) Cd(1) N(4) C(14) 73.04(17) no . . . . N(2) Cd(1) N(4) C(21) -92.7(2) no . . . . N(4) Cd(1) N(2) C(2) -51.99(13) no . . . . N(4) Cd(1) N(2) C(23) 66.49(13) no . . . . N(4) Cd(1) N(2) C(33) -173.48(15) no . . . . N(2) Cd(1) N(5) C(24) 12.99(11) no . . . . N(2) Cd(1) N(5) C(31) -154.46(17) no . . . . N(5) Cd(1) N(2) C(2) -152.44(14) no . . . . N(5) Cd(1) N(2) C(23) -33.95(11) no . . . . N(5) Cd(1) N(2) C(33) 86.07(15) no . . . . N(2) Cd(1) N(6) C(34) -15.90(14) no . . . . N(2) Cd(1) N(6) C(41) -164.3(2) no . . . . N(6) Cd(1) N(2) C(2) 115.56(14) no . . . . N(6) Cd(1) N(2) C(23) -125.96(14) no . . . . N(6) Cd(1) N(2) C(33) -5.93(14) no . . . . N(3) Cd(1) N(4) C(14) -69.56(17) no . . . . N(3) Cd(1) N(4) C(21) 124.7(2) no . . . . N(4) Cd(1) N(3) C(4) 101.81(14) no . . . . N(4) Cd(1) N(3) C(11) -93.96(16) no . . . . N(3) Cd(1) N(5) C(24) 173.29(10) no . . . . N(3) Cd(1) N(5) C(31) 5.8(3) no . . . . N(5) Cd(1) N(3) C(4) -145.24(12) no . . . . N(5) Cd(1) N(3) C(11) 19.0(2) no . . . . N(3) Cd(1) N(6) C(34) 129.35(16) no . . . . N(3) Cd(1) N(6) C(41) -19.04(19) no . . . . N(6) Cd(1) N(3) C(4) -60.15(14) no . . . . N(6) Cd(1) N(3) C(11) 104.07(15) no . . . . N(4) Cd(1) N(5) C(24) -75.82(14) no . . . . N(4) Cd(1) N(5) C(31) 116.74(16) no . . . . N(5) Cd(1) N(4) C(14) 145.83(16) no . . . . N(5) Cd(1) N(4) C(21) -19.9(2) no . . . . N(5) Cd(1) N(6) C(34) -88.73(16) no . . . . N(5) Cd(1) N(6) C(41) 122.88(19) no . . . . N(6) Cd(1) N(5) C(24) 87.35(13) no . . . . N(6) Cd(1) N(5) C(31) -80.09(16) no . . . . Cd(1) N(1) C(1) C(2) -35.6(3) no . . . . Cd(1) N(1) C(3) C(4) 39.4(3) no . . . . Cd(1) N(1) C(13) C(14) 34.9(3) no . . . . C(1) N(1) C(3) C(4) 159.8(3) no . . . . C(3) N(1) C(1) C(2) -154.0(3) no . . . . C(1) N(1) C(13) C(14) -85.0(4) no . . . . C(13) N(1) C(1) C(2) 81.7(3) no . . . . C(3) N(1) C(13) C(14) 149.3(3) no . . . . C(13) N(1) C(3) C(4) -74.7(3) no . . . . Cd(1) N(2) C(2) C(1) -49.4(3) no . . . . Cd(1) N(2) C(23) C(24) 51.7(2) no . . . . Cd(1) N(2) C(33) C(34) 25.5(3) no . . . . C(2) N(2) C(23) C(24) 167.6(2) no . . . . C(23) N(2) C(2) C(1) -162.8(2) no . . . . C(2) N(2) C(33) C(34) -94.0(3) no . . . . C(33) N(2) C(2) C(1) 71.5(3) no . . . . C(23) N(2) C(33) C(34) 140.5(3) no . . . . C(33) N(2) C(23) C(24) -67.1(3) no . . . . Cd(1) N(3) C(4) C(3) -17.1(3) no . . . . Cd(1) N(3) C(4) C(5) 162.18(17) no . . . . Cd(1) N(3) C(11) C(10) 20.2(3) no . . . . Cd(1) N(3) C(11) C(12) -159.58(15) no . . . . C(4) N(3) C(11) C(10) -176.4(2) no . . . . C(4) N(3) C(11) C(12) 3.8(4) no . . . . C(11) N(3) C(4) C(3) 177.4(2) no . . . . C(11) N(3) C(4) C(5) -3.3(4) no . . . . Cd(1) N(4) C(14) C(13) 20.5(4) no . . . . Cd(1) N(4) C(14) C(15) -165.16(19) no . . . . Cd(1) N(4) C(21) C(20) -19.5(4) no . . . . Cd(1) N(4) C(21) C(22) 162.46(17) no . . . . C(14) N(4) C(21) C(20) 175.5(3) no . . . . C(14) N(4) C(21) C(22) -2.5(4) no . . . . C(21) N(4) C(14) C(13) -172.4(3) no . . . . C(21) N(4) C(14) C(15) 2.0(5) no . . . . Cd(1) N(5) C(24) C(23) 11.8(3) no . . . . Cd(1) N(5) C(24) C(25) -167.72(15) no . . . . Cd(1) N(5) C(31) C(30) -14.1(3) no . . . . Cd(1) N(5) C(31) C(32) 165.66(13) no . . . . C(24) N(5) C(31) C(30) 179.18(19) no . . . . C(24) N(5) C(31) C(32) -1.1(4) no . . . . C(31) N(5) C(24) C(23) -179.47(19) no . . . . C(31) N(5) C(24) C(25) 1.0(4) no . . . . Cd(1) N(6) C(34) C(33) 36.6(3) no . . . . Cd(1) N(6) C(34) C(35) -146.06(19) no . . . . Cd(1) N(6) C(41) C(40) -41.0(4) no . . . . Cd(1) N(6) C(41) C(42) 140.25(18) no . . . . C(34) N(6) C(41) C(40) 173.1(3) no . . . . C(34) N(6) C(41) C(42) -5.7(4) no . . . . C(41) N(6) C(34) C(33) -172.9(3) no . . . . C(41) N(6) C(34) C(35) 4.4(4) no . . . . N(1) C(1) C(2) N(2) 58.7(3) no . . . . N(1) C(3) C(4) N(3) -16.6(4) no . . . . N(1) C(3) C(4) C(5) 164.1(2) no . . . . N(3) C(4) C(5) C(6) 0.9(4) no . . . . C(3) C(4) C(5) C(6) -179.8(3) no . . . . C(4) C(5) C(6) C(12) 1.0(5) no . . . . C(5) C(6) C(12) C(7) 179.5(3) no . . . . C(5) C(6) C(12) C(11) -0.4(4) no . . . . C(8) C(7) C(12) C(6) -179.0(3) no . . . . C(8) C(7) C(12) C(11) 0.9(5) no . . . . C(12) C(7) C(8) C(9) -0.1(5) no . . . . C(7) C(8) C(9) C(10) 0.1(5) no . . . . C(8) C(9) C(10) C(11) -0.9(5) no . . . . C(9) C(10) C(11) N(3) -178.1(3) no . . . . C(9) C(10) C(11) C(12) 1.7(4) no . . . . N(3) C(11) C(12) C(6) -2.0(4) no . . . . N(3) C(11) C(12) C(7) 178.1(2) no . . . . C(10) C(11) C(12) C(6) 178.2(3) no . . . . C(10) C(11) C(12) C(7) -1.7(4) no . . . . N(1) C(13) C(14) N(4) -40.3(4) no . . . . N(1) C(13) C(14) C(15) 145.0(3) no . . . . N(4) C(14) C(15) C(16) -0.2(5) no . . . . C(13) C(14) C(15) C(16) 174.3(3) no . . . . C(14) C(15) C(16) C(22) -1.1(6) no . . . . C(15) C(16) C(22) C(17) -177.5(3) no . . . . C(15) C(16) C(22) C(21) 0.5(6) no . . . . C(18) C(17) C(22) C(16) 176.1(4) no . . . . C(18) C(17) C(22) C(21) -2.0(6) no . . . . C(22) C(17) C(18) C(19) 1.1(6) no . . . . C(17) C(18) C(19) C(20) 0.3(7) no . . . . C(18) C(19) C(20) C(21) -0.9(6) no . . . . C(19) C(20) C(21) N(4) -178.1(3) no . . . . C(19) C(20) C(21) C(22) 0.0(5) no . . . . N(4) C(21) C(22) C(16) 1.3(5) no . . . . N(4) C(21) C(22) C(17) 179.5(3) no . . . . C(20) C(21) C(22) C(16) -176.8(3) no . . . . C(20) C(21) C(22) C(17) 1.4(5) no . . . . N(2) C(23) C(24) N(5) -45.6(3) no . . . . N(2) C(23) C(24) C(25) 134.0(3) no . . . . N(5) C(24) C(25) C(26) -0.2(4) no . . . . C(23) C(24) C(25) C(26) -179.7(3) no . . . . C(24) C(25) C(26) C(32) -0.5(5) no . . . . C(25) C(26) C(32) C(27) 179.9(3) no . . . . C(25) C(26) C(32) C(31) 0.4(4) no . . . . C(28) C(27) C(32) C(26) 178.7(3) no . . . . C(28) C(27) C(32) C(31) -1.7(5) no . . . . C(32) C(27) C(28) C(29) 1.1(5) no . . . . C(27) C(28) C(29) C(30) 0.6(5) no . . . . C(28) C(29) C(30) C(31) -1.7(5) no . . . . C(29) C(30) C(31) N(5) -179.2(3) no . . . . C(29) C(30) C(31) C(32) 1.1(4) no . . . . N(5) C(31) C(32) C(26) 0.4(4) no . . . . N(5) C(31) C(32) C(27) -179.1(2) no . . . . C(30) C(31) C(32) C(26) -179.8(2) no . . . . C(30) C(31) C(32) C(27) 0.6(4) no . . . . N(2) C(33) C(34) N(6) -44.5(4) no . . . . N(2) C(33) C(34) C(35) 138.1(3) no . . . . N(6) C(34) C(35) C(36) 0.4(5) no . . . . C(33) C(34) C(35) C(36) 177.7(3) no . . . . C(34) C(35) C(36) C(42) -3.9(5) no . . . . C(35) C(36) C(42) C(37) -176.1(3) no . . . . C(35) C(36) C(42) C(41) 2.5(5) no . . . . C(38) C(37) C(42) C(36) 176.1(3) no . . . . C(38) C(37) C(42) C(41) -2.6(5) no . . . . C(42) C(37) C(38) C(39) 1.3(6) no . . . . C(37) C(38) C(39) C(40) 0.4(6) no . . . . C(38) C(39) C(40) C(41) -0.6(5) no . . . . C(39) C(40) C(41) N(6) -179.6(3) no . . . . C(39) C(40) C(41) C(42) -0.8(5) no . . . . N(6) C(41) C(42) C(36) 2.3(4) no . . . . N(6) C(41) C(42) C(37) -178.9(3) no . . . . C(40) C(41) C(42) C(36) -176.4(3) no . . . . C(40) C(41) C(42) C(37) 2.3(4) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Cd(1) C(10) 3.569(4) no . . Cd(1) C(30) 3.588(4) no . . N(1) C(34) 3.496(4) no . . N(3) C(6) 2.789(5) no . . N(3) C(13) 3.187(5) no . . N(3) C(40) 3.220(4) no . . N(3) C(41) 3.457(3) no . . N(4) C(2) 3.462(4) no . . N(4) C(16) 2.798(4) no . . N(4) C(23) 3.586(4) no . . N(5) C(20) 3.384(4) no . . N(5) C(26) 2.793(5) no . . N(5) C(33) 3.379(4) no . . N(6) C(3) 3.410(5) no . . N(6) C(4) 3.556(4) no . . N(6) C(36) 2.795(4) no . . C(1) C(14) 3.264(4) no . . C(1) C(33) 3.022(5) no . . C(1) C(34) 3.206(5) no . . C(2) C(13) 3.164(5) no . . C(2) C(14) 3.272(5) no . . C(2) C(34) 3.324(4) no . . C(4) C(12) 2.755(6) no . . C(4) C(13) 3.056(5) no . . C(4) C(40) 3.517(5) no . . C(4) C(41) 3.453(4) no . . C(5) C(11) 2.749(5) no . . C(7) C(10) 2.788(6) no . . C(8) C(11) 2.791(6) no . . C(9) C(12) 2.793(6) no . . C(11) C(40) 3.371(4) no . . C(14) C(22) 2.745(5) no . . C(15) C(21) 2.751(5) no . . C(17) C(20) 2.784(5) no . . C(18) C(21) 2.801(5) no . . C(19) C(22) 2.793(6) no . . C(24) C(32) 2.754(5) no . . C(24) C(33) 2.976(5) no . . C(25) C(31) 2.744(5) no . . C(27) C(30) 2.787(6) no . . C(28) C(31) 2.791(6) no . . C(29) C(32) 2.790(6) no . . C(34) C(42) 2.747(5) no . . C(35) C(41) 2.744(5) no . . C(37) C(40) 2.792(5) no . . C(38) C(41) 2.795(5) no . . C(39) C(42) 2.803(6) no . . Cl(3) C(26) 3.555(4) no . 2_667 Cl(4) O(6) 3.161(7) no . 1_455 Cl(5) O(1) 3.241(4) no . 2_757 Cl(5) C(23) 3.598(4) no . 1_655 Cl(6) O(5) 3.461(6) no . 2_868 Cl(7) O(4) 3.231(4) no . 2_757 Cl(7) O(8) 3.520(9) no . . Cl(8) C(16) 3.592(5) no . 1_655 O(1) Cl(5) 3.241(4) no . 2_757 O(1) N(2) 3.579(5) no . 1_655 O(1) C(2) 3.221(6) no . 2_657 O(1) C(23) 3.321(5) no . 1_655 O(1) C(33) 3.267(5) no . 1_655 O(2) C(1) 3.594(5) no . 2_657 O(2) C(13) 3.245(5) no . . O(2) C(15) 3.367(5) no . 2_657 O(3) C(13) 3.554(5) no . . O(3) C(18) 3.432(6) no . 2_667 O(3) C(43) 3.242(5) no . . O(4) Cl(7) 3.231(4) no . 2_757 O(4) C(4) 3.501(5) no . . O(4) C(5) 3.186(5) no . . O(4) C(6) 3.538(5) no . . O(4) C(25) 3.415(6) no . 1_655 O(5) Cl(6) 3.461(6) no . 2_868 O(5) C(8) 3.545(10) no . 1_656 O(5) C(9) 3.559(9) no . 2_767 O(6) Cl(4) 3.161(7) no . 1_655 O(6) C(29) 3.437(7) no . 2_767 O(6) C(35) 3.571(7) no . 2_757 O(6) C(36) 3.072(7) no . 2_757 O(7) C(9) 3.541(13) no . 2_767 O(7) C(16) 3.472(9) no . 1_655 O(8) Cl(7) 3.520(9) no . . O(8) C(3) 3.361(10) no . 2_757 O(8) C(5) 3.230(8) no . 2_757 O(8) C(44) 3.299(10) no . . N(2) O(1) 3.579(5) no . 1_455 N(6) C(38) 3.569(5) no . 2_556 C(1) O(2) 3.594(5) no . 2_657 C(2) O(1) 3.221(6) no . 2_657 C(3) O(8) 3.361(10) no . 2_757 C(4) O(4) 3.501(5) no . . C(5) O(4) 3.186(5) no . . C(5) O(8) 3.230(8) no . 2_757 C(6) O(4) 3.538(5) no . . C(6) C(6) 3.591(5) no . 2_656 C(8) O(5) 3.545(10) no . 1_454 C(9) O(5) 3.559(9) no . 2_767 C(9) O(7) 3.541(13) no . 2_767 C(13) O(2) 3.245(5) no . . C(13) O(3) 3.554(5) no . . C(15) O(2) 3.367(5) no . 2_657 C(16) Cl(8) 3.592(5) no . 1_455 C(16) O(7) 3.472(9) no . 1_455 C(16) C(19) 3.495(6) no . 2_667 C(17) C(21) 3.592(6) no . 2_667 C(18) O(3) 3.432(6) no . 2_667 C(19) C(16) 3.495(6) no . 2_667 C(21) C(17) 3.592(6) no . 2_667 C(23) Cl(5) 3.598(4) no . 1_455 C(23) O(1) 3.321(5) no . 1_455 C(25) O(4) 3.415(6) no . 1_455 C(26) Cl(3) 3.555(4) no . 2_667 C(29) O(6) 3.437(7) no . 2_767 C(32) C(37) 3.598(5) no . 2_556 C(33) O(1) 3.267(5) no . 1_455 C(35) O(6) 3.571(7) no . 2_757 C(35) C(39) 3.583(6) no . 2_556 C(36) O(6) 3.072(7) no . 2_757 C(37) C(32) 3.598(5) no . 2_556 C(38) N(6) 3.569(5) no . 2_556 C(39) C(35) 3.583(6) no . 2_556 C(40) C(42) 3.549(5) no . 2_556 C(42) C(40) 3.549(5) no . 2_556 C(43) O(3) 3.242(5) no . . C(44) O(8) 3.299(10) no . . Cd(1) H(2) 3.5370 no . . Cd(1) H(4) 3.3328 no . . Cd(1) H(5) 3.4139 no . . Cd(1) H(12) 3.0702 no . . Cd(1) H(13) 3.4507 no . . Cd(1) H(20) 3.1171 no . . Cd(1) H(21) 3.2050 no . . Cd(1) H(28) 3.0646 no . . Cd(1) H(36) 3.2715 no . . N(1) H(3) 3.3183 no . . N(1) H(4) 2.6938 no . . N(2) H(1) 3.3037 no . . N(2) H(2) 2.6687 no . . N(3) H(5) 2.9760 no . . N(3) H(6) 3.1464 no . . N(3) H(7) 3.2359 no . . N(3) H(12) 2.5808 no . . N(3) H(13) 2.8039 no . . N(3) H(36) 2.9217 no . . N(4) H(4) 2.9312 no . . N(4) H(13) 2.8171 no . . N(4) H(14) 3.2098 no . . N(4) H(15) 3.2371 no . . N(4) H(20) 2.5886 no . . N(4) H(21) 3.0161 no . . N(5) H(20) 2.6916 no . . N(5) H(21) 2.7748 no . . N(5) H(22) 3.2207 no . . N(5) H(23) 3.2416 no . . N(5) H(28) 2.5729 no . . N(5) H(29) 3.1175 no . . N(6) H(2) 3.2752 no . . N(6) H(5) 2.9576 no . . N(6) H(29) 2.7786 no . . N(6) H(30) 3.2119 no . . N(6) H(31) 3.2366 no . . N(6) H(36) 2.5849 no . . C(1) H(5) 2.5091 no . . C(1) H(6) 2.7919 no . . C(1) H(13) 3.2434 no . . C(1) H(14) 2.4890 no . . C(1) H(30) 3.0058 no . . C(2) H(14) 3.3004 no . . C(2) H(21) 2.5588 no . . C(2) H(22) 2.7365 no . . C(2) H(29) 3.2118 no . . C(2) H(30) 2.4373 no . . C(3) H(1) 2.8449 no . . C(3) H(2) 2.4911 no . . C(3) H(7) 2.6511 no . . C(3) H(13) 2.3874 no . . C(3) H(14) 2.8160 no . . C(4) H(8) 3.2398 no . . C(4) H(13) 2.6243 no . . C(4) H(36) 3.5668 no . . C(5) H(5) 2.8339 no . . C(5) H(6) 2.6354 no . . C(5) H(13) 3.5990 no . . C(6) H(9) 2.6931 no . . C(7) H(8) 2.6915 no . . C(7) H(11) 3.2392 no . . C(8) H(12) 3.2552 no . . C(9) H(9) 3.2456 no . . C(9) H(28) 3.5231 no . . C(10) H(10) 3.2499 no . . C(10) H(28) 2.8414 no . . C(10) H(36) 3.1864 no . . C(11) H(8) 3.2765 no . . C(11) H(9) 3.2933 no . . C(11) H(11) 3.2555 no . . C(11) H(36) 2.9065 no . . C(12) H(7) 3.2425 no . . C(12) H(10) 3.2598 no . . C(12) H(12) 3.2847 no . . C(12) H(36) 3.5457 no . . C(13) H(1) 2.5208 no . . C(13) H(2) 3.2622 no . . C(13) H(4) 2.9036 no . . C(13) H(5) 3.2398 no . . C(13) H(6) 2.5014 no . . C(13) H(15) 2.6557 no . . C(14) H(1) 3.4253 no . . C(14) H(4) 2.6410 no . . C(14) H(16) 3.2492 no . . C(15) H(4) 3.2347 no . . C(15) H(13) 2.9565 no . . C(15) H(14) 2.5454 no . . C(16) H(17) 2.6721 no . . C(17) H(16) 2.6694 no . . C(17) H(19) 3.2354 no . . C(18) H(20) 3.2487 no . . C(19) H(17) 3.2393 no . . C(20) H(18) 3.2475 no . . C(20) H(21) 3.4609 no . . C(21) H(16) 3.2751 no . . C(21) H(17) 3.2933 no . . C(21) H(19) 3.2567 no . . C(21) H(21) 3.1492 no . . C(22) H(15) 3.2403 no . . C(22) H(18) 3.2766 no . . C(22) H(20) 3.2848 no . . C(23) H(3) 2.7777 no . . C(23) H(4) 2.5346 no . . C(23) H(23) 2.6832 no . . C(23) H(29) 2.4165 no . . C(23) H(30) 2.9319 no . . C(24) H(20) 3.4400 no . . C(24) H(24) 3.2430 no . . C(24) H(29) 2.5511 no . . C(25) H(21) 3.0657 no . . C(25) H(22) 2.5698 no . . C(25) H(29) 3.0972 no . . C(26) H(25) 2.6797 no . . C(27) H(24) 2.6842 no . . C(27) H(27) 3.2435 no . . C(28) H(28) 3.2529 no . . C(29) H(25) 3.2501 no . . C(30) H(12) 3.1641 no . . C(30) H(20) 3.2222 no . . C(30) H(26) 3.2465 no . . C(30) H(36) 3.2873 no . . C(31) H(20) 3.0901 no . . C(31) H(24) 3.2759 no . . C(31) H(25) 3.2894 no . . C(31) H(27) 3.2647 no . . C(32) H(23) 3.2502 no . . C(32) H(26) 3.2485 no . . C(32) H(28) 3.2828 no . . C(33) H(2) 2.7104 no . . C(33) H(3) 2.5732 no . . C(33) H(4) 3.2840 no . . C(33) H(21) 3.2887 no . . C(33) H(22) 2.6069 no . . C(33) H(31) 2.6709 no . . C(34) H(2) 2.6163 no . . C(34) H(5) 3.0695 no . . C(34) H(32) 3.2392 no . . C(35) H(2) 2.9075 no . . C(35) H(5) 3.2672 no . . C(35) H(29) 3.0182 no . . C(35) H(30) 2.5513 no . . C(36) H(5) 3.3195 no . . C(36) H(33) 2.6853 no . . C(37) H(32) 2.6896 no . . C(37) H(35) 3.2439 no . . C(38) H(36) 3.2609 no . . C(39) H(33) 3.2500 no . . C(40) H(34) 3.2540 no . . C(41) H(5) 3.0832 no . . C(41) H(32) 3.2779 no . . C(41) H(33) 3.2906 no . . C(41) H(35) 3.2649 no . . C(42) H(5) 3.2577 no . . C(42) H(31) 3.2390 no . . C(42) H(34) 3.2600 no . . C(42) H(36) 3.2973 no . . H(1) H(3) 2.3642 no . . H(1) H(4) 2.3601 no . . H(1) H(5) 2.9975 no . . H(1) H(6) 2.8478 no . . H(1) H(13) 3.3129 no . . H(1) H(14) 2.1656 no . . H(2) H(3) 2.3569 no . . H(2) H(4) 2.8551 no . . H(2) H(5) 2.1578 no . . H(2) H(6) 2.8824 no . . H(2) H(14) 3.3183 no . . H(2) H(30) 2.5885 no . . H(2) H(31) 3.0268 no . . H(3) H(21) 2.9896 no . . H(3) H(22) 2.7127 no . . H(3) H(29) 3.2718 no . . H(3) H(30) 2.1962 no . . H(4) H(14) 3.0053 no . . H(4) H(15) 3.5663 no . . H(4) H(21) 2.2572 no . . H(4) H(22) 2.8871 no . . H(4) H(30) 3.3459 no . . H(5) H(7) 2.8383 no . . H(5) H(13) 3.3461 no . . H(5) H(14) 3.5688 no . . H(6) H(7) 2.5063 no . . H(6) H(13) 2.3613 no . . H(6) H(14) 2.6096 no . . H(7) H(8) 2.2843 no . . H(8) H(9) 2.5498 no . . H(9) H(10) 2.2868 no . . H(10) H(11) 2.3363 no . . H(11) H(12) 2.3057 no . . H(11) H(28) 3.5244 no . . H(12) H(20) 3.0014 no . . H(12) H(28) 2.2746 no . . H(12) H(36) 3.3302 no . . H(13) H(15) 3.0689 no . . H(14) H(15) 2.3448 no . . H(15) H(16) 2.3095 no . . H(16) H(17) 2.5229 no . . H(17) H(18) 2.3048 no . . H(18) H(19) 2.3225 no . . H(19) H(20) 2.3012 no . . H(20) H(21) 3.4939 no . . H(20) H(28) 3.0035 no . . H(21) H(23) 3.2084 no . . H(21) H(29) 3.3763 no . . H(22) H(23) 2.3762 no . . H(22) H(29) 2.4369 no . . H(22) H(30) 2.8126 no . . H(23) H(24) 2.2957 no . . H(23) H(29) 3.2758 no . . H(24) H(25) 2.5368 no . . H(25) H(26) 2.2848 no . . H(26) H(27) 2.3406 no . . H(27) H(28) 2.3048 no . . H(28) H(36) 2.7234 no . . H(29) H(31) 3.1490 no . . H(30) H(31) 2.3514 no . . H(31) H(32) 2.2948 no . . H(32) H(33) 2.5457 no . . H(33) H(34) 2.2832 no . . H(34) H(35) 2.3439 no . . H(35) H(36) 2.3070 no . . Cl(1) H(1) 3.1367 no . 2_657 Cl(1) H(3) 3.5470 no . 2_657 Cl(1) H(13) 3.0159 no . . Cl(1) H(22) 3.0854 no . 1_655 Cl(1) H(23) 3.3287 no . 1_655 Cl(1) H(37) 3.2709 no . . Cl(2) H(5) 3.4964 no . 2_757 Cl(2) H(11) 3.3876 no . 2_767 Cl(2) H(27) 3.2524 no . 2_767 Cl(2) H(38) 3.0069 no . . Cl(3) H(19) 3.3556 no . 2_667 Cl(3) H(21) 3.0358 no . 1_655 Cl(3) H(22) 3.4836 no . 1_655 Cl(4) H(2) 3.2702 no . 2_657 Cl(4) H(19) 3.0013 no . 2_667 Cl(4) H(31) 3.3144 no . 2_657 Cl(5) H(3) 3.4681 no . 1_655 Cl(5) H(3) 3.0495 no . 2_657 Cl(5) H(4) 3.2304 no . 1_655 Cl(5) H(21) 3.1225 no . 1_655 Cl(5) H(22) 3.1862 no . 1_655 Cl(5) H(30) 2.9275 no . 2_657 Cl(5) H(31) 3.5150 no . 2_657 Cl(6) H(25) 3.2249 no . 2_667 Cl(6) H(26) 3.4788 no . 2_667 Cl(6) H(27) 3.2899 no . 1_656 Cl(6) H(31) 3.2886 no . 2_657 Cl(6) H(35) 3.4613 no . 1_656 Cl(7) H(7) 3.0100 no . 2_757 Cl(7) H(30) 3.4069 no . 2_657 Cl(7) H(31) 3.2099 no . 2_657 Cl(7) H(35) 3.1028 no . 1_656 Cl(8) H(11) 3.1848 no . 2_767 Cl(8) H(16) 3.1145 no . 1_655 Cl(8) H(17) 3.5220 no . 1_655 Cl(8) H(24) 3.5039 no . 2_667 Cl(8) H(25) 3.0018 no . 2_667 O(1) H(1) 3.2578 no . 2_657 O(1) H(3) 3.0672 no . 1_655 O(1) H(3) 2.6488 no . 2_657 O(1) H(4) 3.0311 no . 2_657 O(1) H(22) 2.4422 no . 1_655 O(1) H(29) 3.1005 no . 1_655 O(1) H(30) 2.7332 no . 1_655 O(1) H(37) 3.1702 no . . O(2) H(1) 2.8294 no . 2_657 O(2) H(4) 3.1883 no . 2_657 O(2) H(6) 2.8182 no . . O(2) H(13) 2.7511 no . . O(2) H(14) 2.8388 no . . O(2) H(14) 2.8641 no . 2_657 O(2) H(15) 2.8056 no . 2_657 O(3) H(1) 2.8406 no . 2_657 O(3) H(13) 2.8473 no . . O(3) H(14) 3.4720 no . . O(3) H(18) 2.6918 no . 2_667 O(3) H(19) 3.1029 no . 2_667 O(3) H(22) 3.1310 no . 1_655 O(3) H(23) 2.9721 no . 1_655 O(3) H(37) 2.2664 no . . O(4) H(6) 3.4902 no . . O(4) H(7) 3.2540 no . . O(4) H(13) 3.0759 no . . O(4) H(18) 3.5609 no . 2_667 O(4) H(22) 3.2252 no . 1_655 O(4) H(23) 2.8320 no . 1_655 O(4) H(29) 2.9833 no . 1_655 O(4) H(30) 3.5974 no . 1_655 O(5) H(10) 2.6773 no . 1_656 O(5) H(11) 2.7365 no . 2_767 O(5) H(25) 3.5602 no . 1_756 O(5) H(26) 3.5582 no . 1_756 O(5) H(27) 2.8040 no . 2_767 O(5) H(38) 2.8339 no . . O(6) H(5) 3.0735 no . 2_757 O(6) H(26) 3.5995 no . 2_767 O(6) H(27) 3.0970 no . 2_767 O(6) H(32) 2.7679 no . 2_757 O(7) H(11) 2.6902 no . 2_767 O(7) H(12) 3.5678 no . 2_767 O(7) H(16) 2.5967 no . 1_655 O(7) H(27) 3.2813 no . 2_767 O(7) H(38) 3.1500 no . . O(8) H(5) 2.9510 no . 2_757 O(8) H(6) 3.0198 no . 2_757 O(8) H(7) 2.4244 no . 2_757 O(8) H(9) 3.0761 no . 1_656 O(8) H(10) 3.3802 no . 1_656 O(8) H(38) 2.4668 no . . C(5) H(9) 3.5665 no . 2_656 C(6) H(8) 2.9883 no . 2_656 C(6) H(34) 3.1626 no . 2_656 C(7) H(24) 3.5677 no . 1_655 C(7) H(34) 3.5324 no . 2_656 C(8) H(24) 3.5365 no . 1_655 C(8) H(25) 3.4112 no . 1_655 C(8) H(38) 3.4587 no . 1_454 C(9) H(17) 3.2308 no . 2_667 C(10) H(17) 2.8691 no . 2_667 C(11) H(17) 3.5615 no . 2_667 C(12) H(8) 3.4977 no . 2_656 C(14) H(18) 3.4725 no . 2_667 C(15) H(19) 3.5588 no . 2_667 C(16) H(19) 3.5312 no . 2_667 C(17) H(12) 3.4890 no . 2_667 C(17) H(24) 3.5485 no . 2_567 C(18) H(23) 3.2403 no . 2_567 C(19) H(37) 3.5213 no . 2_667 C(23) H(37) 3.4025 no . 1_455 C(25) H(18) 3.4494 no . 2_567 C(25) H(34) 3.5147 no . 2_556 C(26) H(33) 3.5111 no . 2_556 C(26) H(34) 3.4349 no . 2_556 C(27) H(33) 2.8492 no . 2_556 C(28) H(26) 3.0509 no . 2_566 C(28) H(27) 3.4469 no . 2_566 C(28) H(32) 3.4047 no . 2_556 C(28) H(33) 3.0823 no . 2_556 C(29) H(26) 3.0855 no . 2_566 C(29) H(32) 3.1802 no . 2_556 C(29) H(33) 3.2294 no . 2_556 C(30) H(33) 3.1373 no . 2_556 C(31) H(33) 2.9224 no . 2_556 C(32) H(33) 2.7716 no . 2_556 C(32) H(34) 3.5870 no . 2_556 C(33) H(34) 3.5734 no . 2_556 C(35) H(35) 3.3675 no . 2_556 C(37) H(9) 3.3310 no . 2_656 C(38) H(8) 2.9357 no . 2_656 C(38) H(9) 3.2313 no . 2_656 C(38) H(29) 3.2948 no . 2_556 C(39) H(8) 3.0252 no . 2_656 C(43) H(19) 3.1185 no . 2_667 C(43) H(21) 3.3410 no . 1_655 C(43) H(22) 3.1695 no . 1_655 H(1) Cl(1) 3.1367 no . 2_657 H(1) O(1) 3.2578 no . 2_657 H(1) O(2) 2.8294 no . 2_657 H(1) O(3) 2.8406 no . 2_657 H(1) H(37) 3.4351 no . 2_657 H(2) Cl(4) 3.2702 no . 2_657 H(3) Cl(1) 3.5470 no . 2_657 H(3) Cl(5) 3.4681 no . 1_455 H(3) Cl(5) 3.0495 no . 2_657 H(3) O(1) 3.0672 no . 1_455 H(3) O(1) 2.6488 no . 2_657 H(3) H(3) 3.5635 no . 2_557 H(3) H(37) 3.5586 no . 2_657 H(4) Cl(5) 3.2304 no . 1_455 H(4) O(1) 3.0311 no . 2_657 H(4) O(2) 3.1883 no . 2_657 H(5) Cl(2) 3.4964 no . 2_757 H(5) O(6) 3.0735 no . 2_757 H(5) O(8) 2.9510 no . 2_757 H(6) O(2) 2.8182 no . . H(6) O(4) 3.4902 no . . H(6) O(8) 3.0198 no . 2_757 H(6) H(15) 3.3692 no . 2_657 H(7) Cl(7) 3.0100 no . 2_757 H(7) O(4) 3.2540 no . . H(7) O(8) 2.4244 no . 2_757 H(7) H(9) 3.1381 no . 2_656 H(7) H(38) 3.5502 no . 2_757 H(8) C(6) 2.9883 no . 2_656 H(8) C(12) 3.4977 no . 2_656 H(8) C(38) 2.9357 no . 2_656 H(8) C(39) 3.0252 no . 2_656 H(8) H(8) 2.5944 no . 2_656 H(8) H(9) 3.3608 no . 2_656 H(8) H(34) 2.6343 no . 2_656 H(8) H(35) 2.8035 no . 2_656 H(9) O(8) 3.0761 no . 1_454 H(9) C(5) 3.5665 no . 2_656 H(9) C(37) 3.3310 no . 2_656 H(9) C(38) 3.2313 no . 2_656 H(9) H(7) 3.1381 no . 2_656 H(9) H(8) 3.3608 no . 2_656 H(9) H(33) 3.2397 no . 2_656 H(9) H(34) 3.0824 no . 2_656 H(10) O(5) 2.6773 no . 1_454 H(10) O(8) 3.3802 no . 1_454 H(10) H(25) 3.0125 no . 1_655 H(10) H(38) 3.0127 no . 1_454 H(11) Cl(2) 3.3876 no . 2_767 H(11) Cl(8) 3.1848 no . 2_767 H(11) O(5) 2.7365 no . 2_767 H(11) O(7) 2.6902 no . 2_767 H(11) H(16) 3.4636 no . 2_667 H(11) H(17) 3.3156 no . 2_667 H(11) H(38) 3.1256 no . 2_767 H(12) O(7) 3.5678 no . 2_767 H(12) C(17) 3.4890 no . 2_667 H(12) H(17) 2.6851 no . 2_667 H(13) Cl(1) 3.0159 no . . H(13) O(2) 2.7511 no . . H(13) O(3) 2.8473 no . . H(13) O(4) 3.0759 no . . H(13) H(18) 3.0710 no . 2_667 H(14) O(2) 2.8388 no . . H(14) O(2) 2.8641 no . 2_657 H(14) O(3) 3.4720 no . . H(14) H(14) 3.0149 no . 2_657 H(15) O(2) 2.8056 no . 2_657 H(15) H(6) 3.3692 no . 2_657 H(16) Cl(8) 3.1145 no . 1_455 H(16) O(7) 2.5967 no . 1_455 H(16) H(11) 3.4636 no . 2_667 H(16) H(19) 3.5976 no . 2_667 H(17) Cl(8) 3.5220 no . 1_455 H(17) C(9) 3.2308 no . 2_667 H(17) C(10) 2.8691 no . 2_667 H(17) C(11) 3.5615 no . 2_667 H(17) H(11) 3.3156 no . 2_667 H(17) H(12) 2.6851 no . 2_667 H(17) H(24) 3.1541 no . 2_567 H(18) O(3) 2.6918 no . 2_667 H(18) O(4) 3.5609 no . 2_667 H(18) C(14) 3.4725 no . 2_667 H(18) C(25) 3.4494 no . 2_567 H(18) H(13) 3.0710 no . 2_667 H(18) H(23) 2.6499 no . 2_567 H(18) H(24) 3.3591 no . 2_567 H(19) Cl(3) 3.3556 no . 2_667 H(19) Cl(4) 3.0013 no . 2_667 H(19) O(3) 3.1029 no . 2_667 H(19) C(15) 3.5588 no . 2_667 H(19) C(16) 3.5312 no . 2_667 H(19) C(43) 3.1185 no . 2_667 H(19) H(16) 3.5976 no . 2_667 H(19) H(37) 2.7507 no . 2_667 H(21) Cl(3) 3.0358 no . 1_455 H(21) Cl(5) 3.1225 no . 1_455 H(21) C(43) 3.3410 no . 1_455 H(21) H(37) 3.2888 no . 1_455 H(22) Cl(1) 3.0854 no . 1_455 H(22) Cl(3) 3.4836 no . 1_455 H(22) Cl(5) 3.1862 no . 1_455 H(22) O(1) 2.4422 no . 1_455 H(22) O(3) 3.1310 no . 1_455 H(22) O(4) 3.2252 no . 1_455 H(22) C(43) 3.1695 no . 1_455 H(22) H(37) 2.6711 no . 1_455 H(23) Cl(1) 3.3287 no . 1_455 H(23) O(3) 2.9721 no . 1_455 H(23) O(4) 2.8320 no . 1_455 H(23) C(18) 3.2403 no . 2_567 H(23) H(18) 2.6499 no . 2_567 H(23) H(37) 3.2843 no . 1_455 H(24) Cl(8) 3.5039 no . 2_667 H(24) C(7) 3.5677 no . 1_455 H(24) C(8) 3.5365 no . 1_455 H(24) C(17) 3.5485 no . 2_567 H(24) H(17) 3.1541 no . 2_567 H(24) H(18) 3.3591 no . 2_567 H(25) Cl(6) 3.2249 no . 2_667 H(25) Cl(8) 3.0018 no . 2_667 H(25) O(5) 3.5602 no . 1_354 H(25) C(8) 3.4112 no . 1_455 H(25) H(10) 3.0125 no . 1_455 H(25) H(33) 3.3081 no . 2_556 H(26) Cl(6) 3.4788 no . 2_667 H(26) O(5) 3.5582 no . 1_354 H(26) O(6) 3.5995 no . 2_767 H(26) C(28) 3.0509 no . 2_566 H(26) C(29) 3.0855 no . 2_566 H(26) H(26) 2.4598 no . 2_566 H(26) H(27) 2.5392 no . 2_566 H(26) H(32) 3.2243 no . 1_565 H(26) H(32) 3.5218 no . 2_556 H(27) Cl(2) 3.2524 no . 2_767 H(27) Cl(6) 3.2899 no . 1_454 H(27) O(5) 2.8040 no . 2_767 H(27) O(6) 3.0970 no . 2_767 H(27) O(7) 3.2813 no . 2_767 H(27) C(28) 3.4469 no . 2_566 H(27) H(26) 2.5392 no . 2_566 H(27) H(32) 3.1638 no . 2_556 H(29) O(1) 3.1005 no . 1_455 H(29) O(4) 2.9833 no . 1_455 H(29) C(38) 3.2948 no . 2_556 H(29) H(34) 2.7589 no . 2_556 H(29) H(35) 3.5960 no . 2_556 H(30) Cl(5) 2.9275 no . 2_657 H(30) Cl(7) 3.4069 no . 2_657 H(30) O(1) 2.7332 no . 1_455 H(30) O(4) 3.5974 no . 1_455 H(31) Cl(4) 3.3144 no . 2_657 H(31) Cl(5) 3.5150 no . 2_657 H(31) Cl(6) 3.2886 no . 2_657 H(31) Cl(7) 3.2099 no . 2_657 H(31) H(35) 3.4720 no . 2_556 H(32) O(6) 2.7679 no . 2_757 H(32) C(28) 3.4047 no . 2_556 H(32) C(29) 3.1802 no . 2_556 H(32) H(26) 3.2243 no . 1_545 H(32) H(26) 3.5218 no . 2_556 H(32) H(27) 3.1638 no . 2_556 H(33) C(26) 3.5111 no . 2_556 H(33) C(27) 2.8492 no . 2_556 H(33) C(28) 3.0823 no . 2_556 H(33) C(29) 3.2294 no . 2_556 H(33) C(30) 3.1373 no . 2_556 H(33) C(31) 2.9224 no . 2_556 H(33) C(32) 2.7716 no . 2_556 H(33) H(9) 3.2397 no . 2_656 H(33) H(25) 3.3081 no . 2_556 H(34) C(6) 3.1626 no . 2_656 H(34) C(7) 3.5324 no . 2_656 H(34) C(25) 3.5147 no . 2_556 H(34) C(26) 3.4349 no . 2_556 H(34) C(32) 3.5870 no . 2_556 H(34) C(33) 3.5734 no . 2_556 H(34) H(8) 2.6343 no . 2_656 H(34) H(9) 3.0824 no . 2_656 H(34) H(29) 2.7589 no . 2_556 H(35) Cl(6) 3.4613 no . 1_454 H(35) Cl(7) 3.1028 no . 1_454 H(35) C(35) 3.3675 no . 2_556 H(35) H(8) 2.8035 no . 2_656 H(35) H(29) 3.5960 no . 2_556 H(35) H(31) 3.4720 no . 2_556 H(37) Cl(1) 3.2709 no . . H(37) O(1) 3.1702 no . . H(37) O(3) 2.2664 no . . H(37) C(19) 3.5213 no . 2_667 H(37) C(23) 3.4025 no . 1_655 H(37) H(1) 3.4351 no . 2_657 H(37) H(3) 3.5586 no . 2_657 H(37) H(19) 2.7507 no . 2_667 H(37) H(21) 3.2888 no . 1_655 H(37) H(22) 2.6711 no . 1_655 H(37) H(23) 3.2843 no . 1_655 H(38) Cl(2) 3.0069 no . . H(38) O(5) 2.8339 no . . H(38) O(7) 3.1500 no . . H(38) O(8) 2.4668 no . . H(38) C(8) 3.4587 no . 1_656 H(38) H(7) 3.5502 no . 2_757 H(38) H(10) 3.0127 no . 1_656 H(38) H(11) 3.1256 no . 2_767 _database_code_depnum_ccdc_archive 'CCDC 896812' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_General8 #TrackingRef '13331_web_deposit_cif_file_7_YujiMikata_1345169473.1-isoTQENCdCIF.cif' _audit_creation_date 2012-08-17 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== data__1isoTQEN-Cd(ClO4)2-crysta #TrackingRef '13331_web_deposit_cif_file_7_YujiMikata_1345169473.1-isoTQENCdCIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C46 H42 Cd Cl2 N8 O8' _chemical_formula_moiety 'C46 H42 Cd Cl2 N8 O8' _chemical_formula_weight 1018.20 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 14.3782(5) _cell_length_b 16.4845(5) _cell_length_c 19.2461(7) _cell_angle_alpha 90.0000 _cell_angle_beta 101.1970(15) _cell_angle_gamma 90.0000 _cell_volume 4474.8(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 10522 _cell_measurement_theta_min 3.08 _cell_measurement_theta_max 27.50 _cell_measurement_temperature 223 #------------------------------------------------------------------------------ _exptl_crystal_description unknown _exptl_crystal_colour colorless _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.511 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2080.00 _exptl_absorpt_coefficient_mu 0.672 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.768 _exptl_absorpt_correction_T_max 0.874 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 223 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 44004 _diffrn_reflns_av_R_equivalents 0.0229 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 10239 _reflns_number_gt 9233 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0402 _refine_ls_wR_factor_ref 0.1087 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 10239 _refine_ls_number_parameters 586 _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0557P)^2^+3.5151P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 0.930 _refine_diff_density_min -0.620 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Cd Cd -0.8075 1.2024 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cd(1) Cd 0.202323(11) 0.314945(9) 0.339190(8) 0.03140(7) Uani 1.0 4 d . . . Cl(1) Cl 0.11321(6) 0.37763(5) 0.63549(4) 0.05804(19) Uani 1.0 4 d . . . Cl(2) Cl 0.11254(5) 0.17159(4) 0.08109(4) 0.04507(15) Uani 1.0 4 d . . . O(1) O 0.1733(6) 0.3206(4) 0.6195(4) 0.213(4) Uani 1.0 4 d . . . O(2) O 0.1193(3) 0.4448(2) 0.5926(2) 0.1122(12) Uani 1.0 4 d . . . O(3) O 0.0136(3) 0.3586(3) 0.6220(3) 0.1406(17) Uani 1.0 4 d . . . O(4) O 0.1328(3) 0.3978(4) 0.70616(17) 0.1464(18) Uani 1.0 4 d . . . O(5) O 0.0913(2) 0.23897(16) 0.03541(17) 0.0863(9) Uani 1.0 4 d . . . O(6) O 0.20857(18) 0.1737(2) 0.11788(16) 0.0864(10) Uani 1.0 4 d . . . O(7) O 0.10050(19) 0.10036(15) 0.03850(15) 0.0753(7) Uani 1.0 4 d . . . O(8) O 0.0494(2) 0.1699(3) 0.12903(15) 0.0976(11) Uani 1.0 4 d . . . N(1) N 0.12168(13) 0.43326(12) 0.37065(10) 0.0332(4) Uani 1.0 4 d . . . N(2) N 0.31080(13) 0.37161(11) 0.43855(10) 0.0328(4) Uani 1.0 4 d . . . N(3) N 0.02597(15) 0.29755(13) 0.31626(11) 0.0374(5) Uani 1.0 4 d . . . N(4) N 0.16845(14) 0.39732(12) 0.23855(11) 0.0364(5) Uani 1.0 4 d . . . N(5) N 0.36388(15) 0.31369(12) 0.31933(12) 0.0371(5) Uani 1.0 4 d . . . N(6) N 0.19739(16) 0.23823(13) 0.44307(11) 0.0422(5) Uani 1.0 4 d . . . N(7) N 0.19952(19) 0.18312(14) 0.29013(14) 0.0510(6) Uani 1.0 4 d . . . N(8) N -0.0386(5) 0.0443(4) 0.5976(3) 0.139(3) Uani 1.0 4 d . . . C(1) C 0.19127(17) 0.48194(14) 0.42021(13) 0.0369(5) Uani 1.0 4 d . . . C(2) C 0.25674(17) 0.43017(15) 0.47339(12) 0.0359(5) Uani 1.0 4 d . . . C(3) C 0.04595(16) 0.40309(15) 0.40587(13) 0.0367(5) Uani 1.0 4 d . . . C(4) C 0.08007(18) 0.48165(15) 0.30762(13) 0.0388(5) Uani 1.0 4 d . . . C(5) C 0.39043(17) 0.41206(15) 0.41455(13) 0.0379(5) Uani 1.0 4 d . . . C(6) C 0.34709(18) 0.30522(15) 0.48739(14) 0.0379(6) Uani 1.0 4 d . . . C(7) C -0.01176(17) 0.33618(16) 0.36422(13) 0.0371(5) Uani 1.0 4 d . . . C(8) C -0.02564(19) 0.23776(17) 0.27706(14) 0.0447(6) Uani 1.0 4 d . . . C(9) C -0.1130(2) 0.21469(19) 0.28645(15) 0.0513(7) Uani 1.0 4 d . . . C(10) C -0.2421(3) 0.2299(3) 0.3544(2) 0.0716(10) Uani 1.0 4 d . . . C(11) C -0.2771(3) 0.2683(3) 0.4064(3) 0.0829(13) Uani 1.0 4 d . . . C(12) C -0.2267(3) 0.3311(3) 0.4452(3) 0.0792(12) Uani 1.0 4 d . . . C(13) C -0.1408(3) 0.3547(3) 0.43223(18) 0.0602(9) Uani 1.0 4 d . . . C(14) C -0.1017(2) 0.31576(16) 0.37898(16) 0.0449(6) Uani 1.0 4 d . . . C(15) C -0.1536(2) 0.25248(19) 0.33905(16) 0.0517(7) Uani 1.0 4 d . . . C(16) C 0.11700(16) 0.46339(14) 0.24091(12) 0.0334(5) Uani 1.0 4 d . . . C(17) C 0.1948(2) 0.37657(16) 0.17617(14) 0.0453(6) Uani 1.0 4 d . . . C(18) C 0.1729(3) 0.42195(18) 0.11629(14) 0.0492(7) Uani 1.0 4 d . . . C(19) C 0.0932(2) 0.54343(18) 0.05630(15) 0.0503(7) Uani 1.0 4 d . . . C(20) C 0.0376(3) 0.60979(18) 0.05884(16) 0.0546(8) Uani 1.0 4 d . . . C(21) C 0.0074(3) 0.63027(17) 0.12119(17) 0.0542(7) Uani 1.0 4 d . . . C(22) C 0.03268(19) 0.58468(16) 0.18126(15) 0.0449(6) Uani 1.0 4 d . . . C(23) C 0.08983(17) 0.51495(14) 0.18069(13) 0.0371(5) Uani 1.0 4 d . . . C(24) C 0.12019(18) 0.49399(16) 0.11729(13) 0.0403(6) Uani 1.0 4 d . . . C(25) C 0.42064(16) 0.36958(15) 0.35319(13) 0.0361(5) Uani 1.0 4 d . . . C(26) C 0.3908(2) 0.27390(17) 0.26390(14) 0.0446(6) Uani 1.0 4 d . . . C(27) C 0.4725(2) 0.2904(2) 0.24134(15) 0.0517(7) Uani 1.0 4 d . . . C(28) C 0.6166(3) 0.3770(3) 0.25117(19) 0.0749(12) Uani 1.0 4 d . . . C(29) C 0.6692(3) 0.4389(4) 0.2833(2) 0.0918(16) Uani 1.0 4 d . . . C(30) C 0.6429(3) 0.4804(3) 0.33998(19) 0.0779(12) Uani 1.0 4 d . . . C(31) C 0.5638(2) 0.4579(3) 0.36505(16) 0.0565(8) Uani 1.0 4 d . . . C(32) C 0.50648(18) 0.39337(17) 0.33213(14) 0.0429(6) Uani 1.0 4 d . . . C(33) C 0.5327(2) 0.3523(2) 0.27420(15) 0.0513(7) Uani 1.0 4 d . . . C(34) C 0.27438(17) 0.24006(15) 0.49252(12) 0.0363(5) Uani 1.0 4 d . . . C(35) C 0.1320(3) 0.17804(17) 0.44492(16) 0.0507(7) Uani 1.0 4 d . . . C(36) C 0.1435(3) 0.11954(18) 0.49537(16) 0.0525(7) Uani 1.0 4 d . . . C(37) C 0.2450(3) 0.05707(18) 0.60072(16) 0.0547(7) Uani 1.0 4 d . . . C(38) C 0.3274(3) 0.0575(2) 0.64883(17) 0.0580(8) Uani 1.0 4 d . . . C(39) C 0.3938(3) 0.11927(19) 0.64866(15) 0.0533(7) Uani 1.0 4 d . . . C(40) C 0.3778(2) 0.18024(16) 0.59981(15) 0.0446(6) Uani 1.0 4 d . . . C(41) C 0.29368(19) 0.18092(14) 0.54768(13) 0.0371(5) Uani 1.0 4 d . . . C(42) C 0.2258(2) 0.11876(16) 0.54810(14) 0.0438(6) Uani 1.0 4 d . . . C(43) C 0.1713(2) 0.11983(17) 0.27837(15) 0.0475(6) Uani 1.0 4 d . . . C(44) C 0.1309(3) 0.0403(2) 0.2631(3) 0.0718(10) Uani 1.0 4 d . . . C(45) C -0.0627(5) 0.1074(5) 0.5751(3) 0.109(2) Uani 1.0 4 d . . . C(46) C -0.0897(6) 0.1849(4) 0.5460(4) 0.133(3) Uani 1.0 4 d . . . H(1) H 0.1573 0.5198 0.4456 0.0442 Uiso 1.0 4 calc R . . H(2) H 0.2293 0.5140 0.3931 0.0442 Uiso 1.0 4 calc R . . H(3) H 0.3012 0.4653 0.5048 0.0431 Uiso 1.0 4 calc R . . H(4) H 0.2193 0.4005 0.5025 0.0431 Uiso 1.0 4 calc R . . H(5) H 0.0038 0.4482 0.4120 0.0441 Uiso 1.0 4 calc R . . H(6) H 0.0745 0.3827 0.4530 0.0441 Uiso 1.0 4 calc R . . H(7) H 0.0914 0.5392 0.3191 0.0465 Uiso 1.0 4 calc R . . H(8) H 0.0113 0.4731 0.2978 0.0465 Uiso 1.0 4 calc R . . H(9) H 0.4446 0.4147 0.4542 0.0455 Uiso 1.0 4 calc R . . H(10) H 0.3719 0.4678 0.4006 0.0455 Uiso 1.0 4 calc R . . H(11) H 0.3699 0.3280 0.5347 0.0455 Uiso 1.0 4 calc R . . H(12) H 0.4013 0.2802 0.4718 0.0455 Uiso 1.0 4 calc R . . H(13) H 0.0006 0.2115 0.2420 0.0536 Uiso 1.0 4 calc R . . H(14) H -0.1462 0.1737 0.2580 0.0616 Uiso 1.0 4 calc R . . H(15) H -0.2772 0.1878 0.3286 0.0859 Uiso 1.0 4 calc R . . H(16) H -0.3360 0.2524 0.4162 0.0994 Uiso 1.0 4 calc R . . H(17) H -0.2522 0.3574 0.4806 0.0950 Uiso 1.0 4 calc R . . H(18) H -0.1074 0.3970 0.4588 0.0722 Uiso 1.0 4 calc R . . H(19) H 0.2298 0.3286 0.1748 0.0544 Uiso 1.0 4 calc R . . H(20) H 0.1927 0.4056 0.0747 0.0591 Uiso 1.0 4 calc R . . H(21) H 0.1137 0.5303 0.0142 0.0604 Uiso 1.0 4 calc R . . H(22) H 0.0194 0.6421 0.0182 0.0655 Uiso 1.0 4 calc R . . H(23) H -0.0311 0.6763 0.1220 0.0650 Uiso 1.0 4 calc R . . H(24) H 0.0121 0.5997 0.2229 0.0539 Uiso 1.0 4 calc R . . H(25) H 0.3508 0.2332 0.2404 0.0536 Uiso 1.0 4 calc R . . H(26) H 0.4888 0.2606 0.2038 0.0621 Uiso 1.0 4 calc R . . H(27) H 0.6355 0.3499 0.2132 0.0899 Uiso 1.0 4 calc R . . H(28) H 0.7245 0.4544 0.2675 0.1102 Uiso 1.0 4 calc R . . H(29) H 0.6798 0.5241 0.3610 0.0935 Uiso 1.0 4 calc R . . H(30) H 0.5476 0.4852 0.4039 0.0678 Uiso 1.0 4 calc R . . H(31) H 0.0768 0.1773 0.4096 0.0608 Uiso 1.0 4 calc R . . H(32) H 0.0966 0.0798 0.4950 0.0630 Uiso 1.0 4 calc R . . H(33) H 0.2002 0.0158 0.6021 0.0656 Uiso 1.0 4 calc R . . H(34) H 0.3400 0.0157 0.6826 0.0696 Uiso 1.0 4 calc R . . H(35) H 0.4503 0.1189 0.6827 0.0640 Uiso 1.0 4 calc R . . H(36) H 0.4228 0.2218 0.6008 0.0535 Uiso 1.0 4 calc R . . H(37) H 0.1119 0.0186 0.3051 0.0862 Uiso 1.0 4 calc R . . H(38) H 0.1776 0.0047 0.2489 0.0862 Uiso 1.0 4 calc R . . H(39) H 0.0759 0.0440 0.2250 0.0862 Uiso 1.0 4 calc R . . H(40) H -0.0673 0.2264 0.5810 0.1591 Uiso 1.0 4 calc R . . H(41) H -0.1582 0.1877 0.5327 0.1591 Uiso 1.0 4 calc R . . H(42) H -0.0620 0.1936 0.5045 0.1591 Uiso 1.0 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cd(1) 0.03281(11) 0.03089(10) 0.02994(10) -0.00088(6) 0.00470(7) -0.00090(5) Cl(1) 0.0667(5) 0.0573(4) 0.0562(5) 0.0023(4) 0.0268(4) 0.0040(4) Cl(2) 0.0436(4) 0.0488(4) 0.0424(4) 0.0107(3) 0.0073(3) -0.0029(3) O(1) 0.316(8) 0.171(5) 0.187(6) 0.170(6) 0.137(6) 0.043(4) O(2) 0.128(3) 0.098(3) 0.128(3) 0.021(2) 0.067(3) 0.044(2) O(3) 0.113(3) 0.132(4) 0.184(5) -0.056(3) 0.046(3) -0.035(4) O(4) 0.138(4) 0.241(6) 0.0583(19) 0.040(4) 0.013(2) -0.018(3) O(5) 0.090(2) 0.0619(16) 0.112(3) 0.0189(14) 0.0321(17) 0.0319(15) O(6) 0.0473(14) 0.127(3) 0.0780(19) 0.0159(14) -0.0041(13) -0.0350(17) O(7) 0.0774(17) 0.0548(14) 0.0902(19) 0.0010(12) 0.0076(14) -0.0198(13) O(8) 0.0710(18) 0.173(4) 0.0553(15) 0.0474(19) 0.0279(14) 0.0184(17) N(1) 0.0316(10) 0.0367(10) 0.0316(10) -0.0014(8) 0.0064(8) -0.0034(8) N(2) 0.0305(10) 0.0343(10) 0.0335(10) -0.0030(8) 0.0058(8) 0.0006(8) N(3) 0.0359(11) 0.0429(11) 0.0326(10) -0.0025(9) 0.0044(8) -0.0055(9) N(4) 0.0391(11) 0.0367(10) 0.0340(10) 0.0035(8) 0.0082(9) 0.0000(8) N(5) 0.0367(11) 0.0361(11) 0.0382(11) 0.0028(8) 0.0067(9) -0.0001(8) N(6) 0.0440(12) 0.0436(12) 0.0363(11) -0.0132(9) 0.0014(9) 0.0039(9) N(7) 0.0534(15) 0.0435(13) 0.0553(15) -0.0027(10) 0.0085(12) -0.0120(10) N(8) 0.201(7) 0.115(4) 0.103(4) -0.069(5) 0.033(4) -0.017(4) C(1) 0.0363(12) 0.0345(11) 0.0410(13) -0.0046(9) 0.0102(10) -0.0095(10) C(2) 0.0349(12) 0.0407(12) 0.0327(12) -0.0078(10) 0.0078(9) -0.0089(10) C(3) 0.0323(12) 0.0440(13) 0.0353(12) -0.0045(10) 0.0102(10) -0.0069(10) C(4) 0.0394(13) 0.0396(12) 0.0372(13) 0.0074(10) 0.0071(10) 0.0005(10) C(5) 0.0338(12) 0.0404(12) 0.0396(13) -0.0054(10) 0.0073(10) 0.0008(10) C(6) 0.0338(12) 0.0403(13) 0.0365(13) -0.0045(10) -0.0006(10) 0.0047(10) C(7) 0.0329(12) 0.0449(13) 0.0326(12) -0.0033(10) 0.0039(10) -0.0031(10) C(8) 0.0450(14) 0.0490(15) 0.0373(13) -0.0016(11) 0.0012(11) -0.0089(11) C(9) 0.0460(15) 0.0564(17) 0.0472(16) -0.0127(13) -0.0017(12) -0.0124(13) C(10) 0.0469(18) 0.087(3) 0.081(3) -0.0296(17) 0.0139(17) -0.021(2) C(11) 0.0490(19) 0.107(4) 0.101(3) -0.033(2) 0.036(2) -0.029(3) C(12) 0.059(2) 0.098(3) 0.092(3) -0.026(2) 0.042(2) -0.034(3) C(13) 0.0459(16) 0.072(2) 0.069(2) -0.0170(15) 0.0244(15) -0.0204(17) C(14) 0.0365(14) 0.0519(16) 0.0468(16) -0.0091(11) 0.0098(12) -0.0081(11) C(15) 0.0392(14) 0.0616(18) 0.0531(17) -0.0114(13) 0.0060(12) -0.0092(14) C(16) 0.0309(11) 0.0339(11) 0.0346(12) -0.0013(9) 0.0043(9) -0.0010(9) C(17) 0.0531(16) 0.0436(14) 0.0407(14) 0.0115(12) 0.0125(12) -0.0004(11) C(18) 0.0605(17) 0.0545(16) 0.0353(13) 0.0081(13) 0.0159(12) -0.0003(12) C(19) 0.0577(17) 0.0522(16) 0.0391(14) -0.0044(13) 0.0044(12) 0.0080(12) C(20) 0.0630(19) 0.0464(15) 0.0487(16) -0.0044(13) -0.0032(14) 0.0153(13) C(21) 0.0580(18) 0.0392(14) 0.0611(18) 0.0075(12) 0.0007(14) 0.0077(13) C(22) 0.0445(14) 0.0395(13) 0.0490(15) 0.0043(11) 0.0045(12) 0.0039(11) C(23) 0.0363(12) 0.0344(12) 0.0388(13) -0.0031(9) 0.0029(10) 0.0019(10) C(24) 0.0419(13) 0.0418(13) 0.0363(13) -0.0029(11) 0.0054(10) 0.0028(10) C(25) 0.0322(12) 0.0397(12) 0.0362(12) 0.0037(9) 0.0066(10) 0.0056(10) C(26) 0.0486(15) 0.0432(14) 0.0421(14) 0.0076(11) 0.0088(12) -0.0022(11) C(27) 0.0508(16) 0.0654(18) 0.0409(15) 0.0159(14) 0.0136(12) 0.0020(13) C(28) 0.0482(18) 0.129(4) 0.0529(19) -0.004(2) 0.0234(15) 0.003(2) C(29) 0.052(2) 0.169(5) 0.060(3) -0.034(3) 0.0236(17) -0.001(3) C(30) 0.0544(19) 0.127(4) 0.055(2) -0.037(2) 0.0157(16) 0.001(2) C(31) 0.0423(15) 0.084(3) 0.0434(15) -0.0182(15) 0.0095(12) 0.0034(15) C(32) 0.0331(12) 0.0589(16) 0.0366(13) 0.0014(11) 0.0061(10) 0.0075(11) C(33) 0.0397(14) 0.075(2) 0.0399(14) 0.0077(14) 0.0096(11) 0.0082(14) C(34) 0.0402(13) 0.0368(12) 0.0316(12) -0.0039(10) 0.0063(10) -0.0012(9) C(35) 0.0492(16) 0.0530(16) 0.0443(16) -0.0189(12) -0.0049(13) 0.0068(12) C(36) 0.0540(17) 0.0505(16) 0.0514(16) -0.0174(13) 0.0064(13) 0.0076(13) C(37) 0.0657(19) 0.0460(15) 0.0557(17) 0.0000(14) 0.0202(15) 0.0156(13) C(38) 0.068(2) 0.0572(18) 0.0508(17) 0.0159(15) 0.0159(15) 0.0190(14) C(39) 0.0580(18) 0.0577(17) 0.0418(15) 0.0132(14) 0.0036(13) 0.0102(13) C(40) 0.0480(15) 0.0460(15) 0.0382(14) 0.0038(11) 0.0045(12) 0.0018(10) C(41) 0.0445(14) 0.0375(12) 0.0303(12) 0.0015(10) 0.0092(10) 0.0020(9) C(42) 0.0516(15) 0.0422(13) 0.0391(13) -0.0027(11) 0.0126(12) 0.0056(11) C(43) 0.0474(15) 0.0458(15) 0.0473(15) 0.0028(12) 0.0044(12) -0.0063(12) C(44) 0.077(3) 0.0419(16) 0.091(3) -0.0053(16) 0.002(2) -0.0052(17) C(45) 0.136(5) 0.119(5) 0.075(3) -0.067(4) 0.032(3) -0.024(3) C(46) 0.172(7) 0.130(6) 0.094(5) -0.038(5) 0.021(5) 0.007(4) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2006)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Cd(1) N(1) 2.406(2) yes . . Cd(1) N(2) 2.4091(18) yes . . Cd(1) N(3) 2.504(3) yes . . Cd(1) N(4) 2.338(2) yes . . Cd(1) N(5) 2.426(3) yes . . Cd(1) N(6) 2.378(3) yes . . Cd(1) N(7) 2.367(3) yes . . Cl(1) O(1) 1.351(7) yes . . Cl(1) O(2) 1.394(4) yes . . Cl(1) O(3) 1.439(5) yes . . Cl(1) O(4) 1.375(4) yes . . Cl(2) O(5) 1.413(3) yes . . Cl(2) O(6) 1.425(3) yes . . Cl(2) O(7) 1.423(3) yes . . Cl(2) O(8) 1.415(4) yes . . N(1) C(1) 1.478(3) yes . . N(1) C(3) 1.476(4) yes . . N(1) C(4) 1.478(3) yes . . N(2) C(2) 1.479(4) yes . . N(2) C(5) 1.475(4) yes . . N(2) C(6) 1.471(3) yes . . N(3) C(7) 1.321(4) yes . . N(3) C(8) 1.369(4) yes . . N(4) C(16) 1.322(3) yes . . N(4) C(17) 1.371(4) yes . . N(5) C(25) 1.316(3) yes . . N(5) C(26) 1.371(4) yes . . N(6) C(34) 1.313(3) yes . . N(6) C(35) 1.372(4) yes . . N(7) C(43) 1.126(4) yes . . N(8) C(45) 1.155(10) yes . . C(1) C(2) 1.513(4) yes . . C(3) C(7) 1.513(4) yes . . C(4) C(16) 1.512(4) yes . . C(5) C(25) 1.508(4) yes . . C(6) C(34) 1.515(4) yes . . C(7) C(14) 1.417(4) yes . . C(8) C(9) 1.357(5) yes . . C(9) C(15) 1.408(5) yes . . C(10) C(11) 1.360(7) yes . . C(10) C(15) 1.412(5) yes . . C(11) C(12) 1.394(6) yes . . C(12) C(13) 1.364(6) yes . . C(13) C(14) 1.415(5) yes . . C(14) C(15) 1.419(4) yes . . C(16) C(23) 1.429(4) yes . . C(17) C(18) 1.359(4) yes . . C(18) C(24) 1.411(4) yes . . C(19) C(20) 1.361(5) yes . . C(19) C(24) 1.420(4) yes . . C(20) C(21) 1.395(5) yes . . C(21) C(22) 1.368(4) yes . . C(22) C(23) 1.414(4) yes . . C(23) C(24) 1.416(4) yes . . C(25) C(32) 1.427(4) yes . . C(26) C(27) 1.357(5) yes . . C(27) C(33) 1.405(5) yes . . C(28) C(29) 1.347(7) yes . . C(28) C(33) 1.423(5) yes . . C(29) C(30) 1.400(7) yes . . C(30) C(31) 1.369(6) yes . . C(31) C(32) 1.418(5) yes . . C(32) C(33) 1.417(5) yes . . C(34) C(41) 1.428(4) yes . . C(35) C(36) 1.356(5) yes . . C(36) C(42) 1.401(4) yes . . C(37) C(38) 1.355(5) yes . . C(37) C(42) 1.424(4) yes . . C(38) C(39) 1.396(5) yes . . C(39) C(40) 1.365(4) yes . . C(40) C(41) 1.414(4) yes . . C(41) C(42) 1.416(4) yes . . C(43) C(44) 1.441(5) yes . . C(45) C(46) 1.417(10) yes . . C(1) H(1) 0.980 no . . C(1) H(2) 0.980 no . . C(2) H(3) 0.980 no . . C(2) H(4) 0.980 no . . C(3) H(5) 0.980 no . . C(3) H(6) 0.980 no . . C(4) H(7) 0.980 no . . C(4) H(8) 0.980 no . . C(5) H(9) 0.980 no . . C(5) H(10) 0.980 no . . C(6) H(11) 0.980 no . . C(6) H(12) 0.980 no . . C(8) H(13) 0.940 no . . C(9) H(14) 0.940 no . . C(10) H(15) 0.940 no . . C(11) H(16) 0.940 no . . C(12) H(17) 0.940 no . . C(13) H(18) 0.940 no . . C(17) H(19) 0.940 no . . C(18) H(20) 0.940 no . . C(19) H(21) 0.940 no . . C(20) H(22) 0.940 no . . C(21) H(23) 0.940 no . . C(22) H(24) 0.940 no . . C(26) H(25) 0.940 no . . C(27) H(26) 0.940 no . . C(28) H(27) 0.940 no . . C(29) H(28) 0.940 no . . C(30) H(29) 0.940 no . . C(31) H(30) 0.940 no . . C(35) H(31) 0.940 no . . C(36) H(32) 0.940 no . . C(37) H(33) 0.940 no . . C(38) H(34) 0.940 no . . C(39) H(35) 0.940 no . . C(40) H(36) 0.940 no . . C(44) H(37) 0.970 no . . C(44) H(38) 0.970 no . . C(44) H(39) 0.970 no . . C(46) H(40) 0.970 no . . C(46) H(41) 0.970 no . . C(46) H(42) 0.970 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 N(1) Cd(1) N(2) 75.83(6) yes . . . N(1) Cd(1) N(3) 67.43(7) yes . . . N(1) Cd(1) N(4) 72.82(7) yes . . . N(1) Cd(1) N(5) 124.72(7) yes . . . N(1) Cd(1) N(6) 97.18(8) yes . . . N(1) Cd(1) N(7) 150.83(8) yes . . . N(2) Cd(1) N(3) 131.42(7) yes . . . N(2) Cd(1) N(4) 115.53(7) yes . . . N(2) Cd(1) N(5) 68.67(7) yes . . . N(2) Cd(1) N(6) 70.08(7) yes . . . N(2) Cd(1) N(7) 129.12(8) yes . . . N(3) Cd(1) N(4) 83.09(7) yes . . . N(3) Cd(1) N(5) 159.85(8) yes . . . N(3) Cd(1) N(6) 83.85(8) yes . . . N(3) Cd(1) N(7) 83.47(9) yes . . . N(4) Cd(1) N(5) 85.77(8) yes . . . N(4) Cd(1) N(6) 165.88(8) yes . . . N(4) Cd(1) N(7) 102.60(8) yes . . . N(5) Cd(1) N(6) 108.28(8) yes . . . N(5) Cd(1) N(7) 82.64(9) yes . . . N(6) Cd(1) N(7) 81.15(9) yes . . . O(1) Cl(1) O(2) 107.5(4) yes . . . O(1) Cl(1) O(3) 117.7(4) yes . . . O(1) Cl(1) O(4) 112.1(4) yes . . . O(2) Cl(1) O(3) 104.0(3) yes . . . O(2) Cl(1) O(4) 111.7(3) yes . . . O(3) Cl(1) O(4) 103.7(3) yes . . . O(5) Cl(2) O(6) 111.22(19) yes . . . O(5) Cl(2) O(7) 107.63(17) yes . . . O(5) Cl(2) O(8) 109.4(2) yes . . . O(6) Cl(2) O(7) 107.71(18) yes . . . O(6) Cl(2) O(8) 111.04(18) yes . . . O(7) Cl(2) O(8) 109.7(2) yes . . . Cd(1) N(1) C(1) 107.68(14) yes . . . Cd(1) N(1) C(3) 106.08(14) yes . . . Cd(1) N(1) C(4) 111.66(15) yes . . . C(1) N(1) C(3) 110.72(19) yes . . . C(1) N(1) C(4) 110.62(19) yes . . . C(3) N(1) C(4) 109.98(18) yes . . . Cd(1) N(2) C(2) 107.26(13) yes . . . Cd(1) N(2) C(5) 110.43(14) yes . . . Cd(1) N(2) C(6) 108.27(14) yes . . . C(2) N(2) C(5) 110.81(18) yes . . . C(2) N(2) C(6) 110.39(19) yes . . . C(5) N(2) C(6) 109.63(18) yes . . . Cd(1) N(3) C(7) 111.14(15) yes . . . Cd(1) N(3) C(8) 126.98(18) yes . . . C(7) N(3) C(8) 118.7(3) yes . . . Cd(1) N(4) C(16) 118.54(17) yes . . . Cd(1) N(4) C(17) 122.15(16) yes . . . C(16) N(4) C(17) 119.2(2) yes . . . Cd(1) N(5) C(25) 115.88(18) yes . . . Cd(1) N(5) C(26) 123.41(17) yes . . . C(25) N(5) C(26) 118.6(3) yes . . . Cd(1) N(6) C(34) 116.02(18) yes . . . Cd(1) N(6) C(35) 122.60(17) yes . . . C(34) N(6) C(35) 118.9(3) yes . . . Cd(1) N(7) C(43) 155.2(3) yes . . . N(1) C(1) C(2) 112.63(19) yes . . . N(2) C(2) C(1) 111.98(19) yes . . . N(1) C(3) C(7) 112.3(2) yes . . . N(1) C(4) C(16) 115.9(2) yes . . . N(2) C(5) C(25) 113.2(2) yes . . . N(2) C(6) C(34) 113.92(19) yes . . . N(3) C(7) C(3) 117.6(3) yes . . . N(3) C(7) C(14) 122.7(3) yes . . . C(3) C(7) C(14) 119.7(3) yes . . . N(3) C(8) C(9) 123.0(3) yes . . . C(8) C(9) C(15) 119.7(3) yes . . . C(11) C(10) C(15) 120.6(4) yes . . . C(10) C(11) C(12) 120.8(4) yes . . . C(11) C(12) C(13) 120.6(5) yes . . . C(12) C(13) C(14) 120.3(4) yes . . . C(7) C(14) C(13) 122.9(3) yes . . . C(7) C(14) C(15) 118.1(3) yes . . . C(13) C(14) C(15) 119.0(3) yes . . . C(9) C(15) C(10) 123.4(3) yes . . . C(9) C(15) C(14) 117.8(3) yes . . . C(10) C(15) C(14) 118.8(3) yes . . . N(4) C(16) C(4) 119.0(2) yes . . . N(4) C(16) C(23) 121.9(3) yes . . . C(4) C(16) C(23) 119.0(2) yes . . . N(4) C(17) C(18) 123.2(3) yes . . . C(17) C(18) C(24) 119.2(3) yes . . . C(20) C(19) C(24) 120.0(3) yes . . . C(19) C(20) C(21) 120.6(3) yes . . . C(20) C(21) C(22) 121.2(3) yes . . . C(21) C(22) C(23) 120.0(3) yes . . . C(16) C(23) C(22) 123.0(3) yes . . . C(16) C(23) C(24) 118.2(3) yes . . . C(22) C(23) C(24) 118.8(3) yes . . . C(18) C(24) C(19) 122.2(3) yes . . . C(18) C(24) C(23) 118.3(3) yes . . . C(19) C(24) C(23) 119.5(3) yes . . . N(5) C(25) C(5) 117.9(3) yes . . . N(5) C(25) C(32) 122.6(3) yes . . . C(5) C(25) C(32) 119.4(3) yes . . . N(5) C(26) C(27) 123.1(3) yes . . . C(26) C(27) C(33) 119.8(3) yes . . . C(29) C(28) C(33) 120.5(4) yes . . . C(28) C(29) C(30) 121.0(4) yes . . . C(29) C(30) C(31) 120.7(4) yes . . . C(30) C(31) C(32) 119.7(4) yes . . . C(25) C(32) C(31) 122.6(3) yes . . . C(25) C(32) C(33) 118.0(3) yes . . . C(31) C(32) C(33) 119.4(3) yes . . . C(27) C(33) C(28) 123.5(4) yes . . . C(27) C(33) C(32) 117.8(3) yes . . . C(28) C(33) C(32) 118.6(3) yes . . . N(6) C(34) C(6) 117.7(3) yes . . . N(6) C(34) C(41) 122.5(3) yes . . . C(6) C(34) C(41) 119.7(2) yes . . . N(6) C(35) C(36) 123.0(3) yes . . . C(35) C(36) C(42) 119.6(3) yes . . . C(38) C(37) C(42) 120.4(3) yes . . . C(37) C(38) C(39) 120.6(3) yes . . . C(38) C(39) C(40) 121.0(3) yes . . . C(39) C(40) C(41) 120.1(3) yes . . . C(34) C(41) C(40) 123.3(3) yes . . . C(34) C(41) C(42) 117.6(3) yes . . . C(40) C(41) C(42) 119.1(3) yes . . . C(36) C(42) C(37) 122.8(3) yes . . . C(36) C(42) C(41) 118.4(3) yes . . . C(37) C(42) C(41) 118.8(3) yes . . . N(7) C(43) C(44) 177.4(4) yes . . . N(8) C(45) C(46) 178.0(8) yes . . . N(1) C(1) H(1) 109.068 no . . . N(1) C(1) H(2) 109.076 no . . . C(2) C(1) H(1) 109.062 no . . . C(2) C(1) H(2) 109.064 no . . . H(1) C(1) H(2) 107.828 no . . . N(2) C(2) H(3) 109.213 no . . . N(2) C(2) H(4) 109.205 no . . . C(1) C(2) H(3) 109.224 no . . . C(1) C(2) H(4) 109.219 no . . . H(3) C(2) H(4) 107.915 no . . . N(1) C(3) H(5) 109.142 no . . . N(1) C(3) H(6) 109.139 no . . . C(7) C(3) H(5) 109.141 no . . . C(7) C(3) H(6) 109.141 no . . . H(5) C(3) H(6) 107.852 no . . . N(1) C(4) H(7) 108.307 no . . . N(1) C(4) H(8) 108.309 no . . . C(16) C(4) H(7) 108.310 no . . . C(16) C(4) H(8) 108.320 no . . . H(7) C(4) H(8) 107.403 no . . . N(2) C(5) H(9) 108.923 no . . . N(2) C(5) H(10) 108.925 no . . . C(25) C(5) H(9) 108.932 no . . . C(25) C(5) H(10) 108.932 no . . . H(9) C(5) H(10) 107.739 no . . . N(2) C(6) H(11) 108.763 no . . . N(2) C(6) H(12) 108.768 no . . . C(34) C(6) H(11) 108.770 no . . . C(34) C(6) H(12) 108.777 no . . . H(11) C(6) H(12) 107.666 no . . . N(3) C(8) H(13) 118.493 no . . . C(9) C(8) H(13) 118.490 no . . . C(8) C(9) H(14) 120.166 no . . . C(15) C(9) H(14) 120.147 no . . . C(11) C(10) H(15) 119.729 no . . . C(15) C(10) H(15) 119.716 no . . . C(10) C(11) H(16) 119.613 no . . . C(12) C(11) H(16) 119.602 no . . . C(11) C(12) H(17) 119.708 no . . . C(13) C(12) H(17) 119.697 no . . . C(12) C(13) H(18) 119.857 no . . . C(14) C(13) H(18) 119.840 no . . . N(4) C(17) H(19) 118.387 no . . . C(18) C(17) H(19) 118.407 no . . . C(17) C(18) H(20) 120.386 no . . . C(24) C(18) H(20) 120.387 no . . . C(20) C(19) H(21) 120.015 no . . . C(24) C(19) H(21) 119.999 no . . . C(19) C(20) H(22) 119.717 no . . . C(21) C(20) H(22) 119.714 no . . . C(20) C(21) H(23) 119.401 no . . . C(22) C(21) H(23) 119.390 no . . . C(21) C(22) H(24) 120.020 no . . . C(23) C(22) H(24) 120.000 no . . . N(5) C(26) H(25) 118.441 no . . . C(27) C(26) H(25) 118.458 no . . . C(26) C(27) H(26) 120.092 no . . . C(33) C(27) H(26) 120.089 no . . . C(29) C(28) H(27) 119.726 no . . . C(33) C(28) H(27) 119.741 no . . . C(28) C(29) H(28) 119.489 no . . . C(30) C(29) H(28) 119.502 no . . . C(29) C(30) H(29) 119.631 no . . . C(31) C(30) H(29) 119.643 no . . . C(30) C(31) H(30) 120.140 no . . . C(32) C(31) H(30) 120.145 no . . . N(6) C(35) H(31) 118.512 no . . . C(36) C(35) H(31) 118.510 no . . . C(35) C(36) H(32) 120.212 no . . . C(42) C(36) H(32) 120.210 no . . . C(38) C(37) H(33) 119.808 no . . . C(42) C(37) H(33) 119.818 no . . . C(37) C(38) H(34) 119.688 no . . . C(39) C(38) H(34) 119.697 no . . . C(38) C(39) H(35) 119.477 no . . . C(40) C(39) H(35) 119.498 no . . . C(39) C(40) H(36) 119.975 no . . . C(41) C(40) H(36) 119.971 no . . . C(43) C(44) H(37) 109.483 no . . . C(43) C(44) H(38) 109.472 no . . . C(43) C(44) H(39) 109.476 no . . . H(37) C(44) H(38) 109.465 no . . . H(37) C(44) H(39) 109.466 no . . . H(38) C(44) H(39) 109.465 no . . . C(45) C(46) H(40) 109.466 no . . . C(45) C(46) H(41) 109.471 no . . . C(45) C(46) H(42) 109.478 no . . . H(40) C(46) H(41) 109.460 no . . . H(40) C(46) H(42) 109.473 no . . . H(41) C(46) H(42) 109.479 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N(1) Cd(1) N(2) C(2) 15.58(10) no . . . . N(1) Cd(1) N(2) C(5) -105.26(11) no . . . . N(1) Cd(1) N(2) C(6) 134.70(12) no . . . . N(2) Cd(1) N(1) C(1) 12.66(10) no . . . . N(2) Cd(1) N(1) C(3) -105.92(10) no . . . . N(2) Cd(1) N(1) C(4) 134.28(12) no . . . . N(1) Cd(1) N(3) C(7) -34.32(12) no . . . . N(1) Cd(1) N(3) C(8) 166.44(18) no . . . . N(3) Cd(1) N(1) C(1) 160.21(13) no . . . . N(3) Cd(1) N(1) C(3) 41.63(9) no . . . . N(3) Cd(1) N(1) C(4) -78.18(11) no . . . . N(1) Cd(1) N(4) C(16) -5.48(12) no . . . . N(1) Cd(1) N(4) C(17) 178.87(15) no . . . . N(4) Cd(1) N(1) C(1) -110.25(12) no . . . . N(4) Cd(1) N(1) C(3) 131.17(11) no . . . . N(4) Cd(1) N(1) C(4) 11.37(10) no . . . . N(1) Cd(1) N(5) C(25) 27.19(17) no . . . . N(1) Cd(1) N(5) C(26) -135.94(13) no . . . . N(5) Cd(1) N(1) C(1) -38.20(14) no . . . . N(5) Cd(1) N(1) C(3) -156.78(9) no . . . . N(5) Cd(1) N(1) C(4) 83.42(12) no . . . . N(1) Cd(1) N(6) C(34) -97.99(15) no . . . . N(1) Cd(1) N(6) C(35) 100.09(16) no . . . . N(6) Cd(1) N(1) C(1) 79.96(12) no . . . . N(6) Cd(1) N(1) C(3) -38.62(10) no . . . . N(6) Cd(1) N(1) C(4) -158.43(11) no . . . . N(1) Cd(1) N(7) C(43) -36.5(6) no . . . . N(7) Cd(1) N(1) C(1) 164.66(14) no . . . . N(7) Cd(1) N(1) C(3) 46.1(2) no . . . . N(7) Cd(1) N(1) C(4) -73.7(2) no . . . . N(2) Cd(1) N(3) C(7) 9.62(17) no . . . . N(2) Cd(1) N(3) C(8) -149.63(13) no . . . . N(3) Cd(1) N(2) C(2) -25.78(15) no . . . . N(3) Cd(1) N(2) C(5) -146.62(10) no . . . . N(3) Cd(1) N(2) C(6) 93.34(13) no . . . . N(2) Cd(1) N(4) C(16) -69.91(15) no . . . . N(2) Cd(1) N(4) C(17) 114.43(13) no . . . . N(4) Cd(1) N(2) C(2) 78.31(12) no . . . . N(4) Cd(1) N(2) C(5) -42.53(13) no . . . . N(4) Cd(1) N(2) C(6) -162.57(10) no . . . . N(2) Cd(1) N(5) C(25) -26.64(12) no . . . . N(2) Cd(1) N(5) C(26) 170.22(16) no . . . . N(5) Cd(1) N(2) C(2) 152.39(12) no . . . . N(5) Cd(1) N(2) C(5) 31.55(10) no . . . . N(5) Cd(1) N(2) C(6) -88.49(12) no . . . . N(2) Cd(1) N(6) C(34) -25.93(13) no . . . . N(2) Cd(1) N(6) C(35) 172.15(18) no . . . . N(6) Cd(1) N(2) C(2) -87.63(12) no . . . . N(6) Cd(1) N(2) C(5) 151.52(13) no . . . . N(6) Cd(1) N(2) C(6) 31.49(11) no . . . . N(2) Cd(1) N(7) C(43) 107.6(5) no . . . . N(7) Cd(1) N(2) C(2) -147.26(11) no . . . . N(7) Cd(1) N(2) C(5) 91.90(14) no . . . . N(7) Cd(1) N(2) C(6) -28.14(17) no . . . . N(3) Cd(1) N(4) C(16) 62.98(13) no . . . . N(3) Cd(1) N(4) C(17) -112.68(14) no . . . . N(4) Cd(1) N(3) C(7) -108.54(13) no . . . . N(4) Cd(1) N(3) C(8) 92.21(16) no . . . . N(3) Cd(1) N(5) C(25) 149.38(16) no . . . . N(3) Cd(1) N(5) C(26) -13.8(3) no . . . . N(5) Cd(1) N(3) C(7) -165.44(15) no . . . . N(5) Cd(1) N(3) C(8) 35.3(3) no . . . . N(3) Cd(1) N(6) C(34) -164.24(15) no . . . . N(3) Cd(1) N(6) C(35) 33.84(16) no . . . . N(6) Cd(1) N(3) C(7) 66.11(13) no . . . . N(6) Cd(1) N(3) C(8) -93.14(16) no . . . . N(3) Cd(1) N(7) C(43) -32.3(5) no . . . . N(7) Cd(1) N(3) C(7) 147.86(14) no . . . . N(7) Cd(1) N(3) C(8) -11.38(16) no . . . . N(4) Cd(1) N(5) C(25) 92.89(14) no . . . . N(4) Cd(1) N(5) C(26) -70.25(15) no . . . . N(5) Cd(1) N(4) C(16) -133.84(14) no . . . . N(5) Cd(1) N(4) C(17) 50.51(14) no . . . . N(4) Cd(1) N(7) C(43) -113.7(5) no . . . . N(7) Cd(1) N(4) C(16) 144.68(14) no . . . . N(7) Cd(1) N(4) C(17) -30.98(16) no . . . . N(5) Cd(1) N(6) C(34) 32.26(16) no . . . . N(5) Cd(1) N(6) C(35) -129.66(15) no . . . . N(6) Cd(1) N(5) C(25) -85.70(14) no . . . . N(6) Cd(1) N(5) C(26) 111.17(15) no . . . . N(5) Cd(1) N(7) C(43) 162.3(5) no . . . . N(7) Cd(1) N(5) C(25) -163.81(15) no . . . . N(7) Cd(1) N(5) C(26) 33.05(15) no . . . . N(6) Cd(1) N(7) C(43) 52.4(5) no . . . . N(7) Cd(1) N(6) C(34) 111.43(16) no . . . . N(7) Cd(1) N(6) C(35) -50.49(16) no . . . . Cd(1) N(1) C(1) C(2) -40.3(2) no . . . . Cd(1) N(1) C(3) C(7) -48.58(17) no . . . . Cd(1) N(1) C(4) C(16) -16.4(3) no . . . . C(1) N(1) C(3) C(7) -165.13(16) no . . . . C(3) N(1) C(1) C(2) 75.3(3) no . . . . C(1) N(1) C(4) C(16) 103.5(3) no . . . . C(4) N(1) C(1) C(2) -162.54(19) no . . . . C(3) N(1) C(4) C(16) -133.85(19) no . . . . C(4) N(1) C(3) C(7) 72.3(3) no . . . . Cd(1) N(2) C(2) C(1) -42.65(19) no . . . . Cd(1) N(2) C(5) C(25) -35.72(19) no . . . . Cd(1) N(2) C(6) C(34) -36.4(3) no . . . . C(2) N(2) C(5) C(25) -154.42(16) no . . . . C(5) N(2) C(2) C(1) 77.9(2) no . . . . C(2) N(2) C(6) C(34) 80.7(3) no . . . . C(6) N(2) C(2) C(1) -160.40(17) no . . . . C(5) N(2) C(6) C(34) -156.94(18) no . . . . C(6) N(2) C(5) C(25) 83.5(2) no . . . . Cd(1) N(3) C(7) C(3) 20.0(3) no . . . . Cd(1) N(3) C(7) C(14) -158.23(15) no . . . . Cd(1) N(3) C(8) C(9) 156.03(16) no . . . . C(7) N(3) C(8) C(9) -1.8(4) no . . . . C(8) N(3) C(7) C(3) -178.86(19) no . . . . C(8) N(3) C(7) C(14) 2.9(4) no . . . . Cd(1) N(4) C(16) C(4) -1.7(3) no . . . . Cd(1) N(4) C(16) C(23) -177.25(13) no . . . . Cd(1) N(4) C(17) C(18) 177.52(15) no . . . . C(16) N(4) C(17) C(18) 1.9(4) no . . . . C(17) N(4) C(16) C(4) 174.13(19) no . . . . C(17) N(4) C(16) C(23) -1.5(4) no . . . . Cd(1) N(5) C(25) C(5) 16.7(3) no . . . . Cd(1) N(5) C(25) C(32) -160.55(14) no . . . . Cd(1) N(5) C(26) C(27) 161.44(15) no . . . . C(25) N(5) C(26) C(27) -1.3(4) no . . . . C(26) N(5) C(25) C(5) -179.31(19) no . . . . C(26) N(5) C(25) C(32) 3.4(4) no . . . . Cd(1) N(6) C(34) C(6) 15.0(3) no . . . . Cd(1) N(6) C(34) C(41) -161.54(16) no . . . . Cd(1) N(6) C(35) C(36) 160.87(19) no . . . . C(34) N(6) C(35) C(36) -0.6(5) no . . . . C(35) N(6) C(34) C(6) 177.6(3) no . . . . C(35) N(6) C(34) C(41) 1.1(4) no . . . . N(1) C(1) C(2) N(2) 59.0(3) no . . . . N(1) C(3) C(7) N(3) 19.1(3) no . . . . N(1) C(3) C(7) C(14) -162.61(18) no . . . . N(1) C(4) C(16) N(4) 12.7(3) no . . . . N(1) C(4) C(16) C(23) -171.57(17) no . . . . N(2) C(5) C(25) N(5) 13.3(3) no . . . . N(2) C(5) C(25) C(32) -169.37(17) no . . . . N(2) C(6) C(34) N(6) 15.8(4) no . . . . N(2) C(6) C(34) C(41) -167.65(19) no . . . . N(3) C(7) C(14) C(13) 177.4(2) no . . . . N(3) C(7) C(14) C(15) -1.6(4) no . . . . C(3) C(7) C(14) C(13) -0.8(4) no . . . . C(3) C(7) C(14) C(15) -179.7(2) no . . . . N(3) C(8) C(9) C(15) -0.6(4) no . . . . C(8) C(9) C(15) C(10) -177.2(3) no . . . . C(8) C(9) C(15) C(14) 2.0(4) no . . . . C(11) C(10) C(15) C(9) 179.4(4) no . . . . C(11) C(10) C(15) C(14) 0.3(5) no . . . . C(15) C(10) C(11) C(12) 0.4(6) no . . . . C(10) C(11) C(12) C(13) -0.6(7) no . . . . C(11) C(12) C(13) C(14) 0.2(6) no . . . . C(12) C(13) C(14) C(7) -178.4(3) no . . . . C(12) C(13) C(14) C(15) 0.5(5) no . . . . C(7) C(14) C(15) C(9) -0.9(4) no . . . . C(7) C(14) C(15) C(10) 178.3(3) no . . . . C(13) C(14) C(15) C(9) -179.9(3) no . . . . C(13) C(14) C(15) C(10) -0.7(4) no . . . . N(4) C(16) C(23) C(22) 178.20(19) no . . . . N(4) C(16) C(23) C(24) -0.5(4) no . . . . C(4) C(16) C(23) C(22) 2.6(4) no . . . . C(4) C(16) C(23) C(24) -176.08(18) no . . . . N(4) C(17) C(18) C(24) -0.3(5) no . . . . C(17) C(18) C(24) C(19) -178.7(3) no . . . . C(17) C(18) C(24) C(23) -1.7(4) no . . . . C(20) C(19) C(24) C(18) 176.1(3) no . . . . C(20) C(19) C(24) C(23) -0.8(4) no . . . . C(24) C(19) C(20) C(21) 0.6(5) no . . . . C(19) C(20) C(21) C(22) 0.1(5) no . . . . C(20) C(21) C(22) C(23) -0.5(4) no . . . . C(21) C(22) C(23) C(16) -178.4(3) no . . . . C(21) C(22) C(23) C(24) 0.3(4) no . . . . C(16) C(23) C(24) C(18) 2.1(4) no . . . . C(16) C(23) C(24) C(19) 179.12(19) no . . . . C(22) C(23) C(24) C(18) -176.7(2) no . . . . C(22) C(23) C(24) C(19) 0.4(4) no . . . . N(5) C(25) C(32) C(31) 174.9(2) no . . . . N(5) C(25) C(32) C(33) -2.7(4) no . . . . C(5) C(25) C(32) C(31) -2.3(4) no . . . . C(5) C(25) C(32) C(33) -179.92(19) no . . . . N(5) C(26) C(27) C(33) -1.6(4) no . . . . C(26) C(27) C(33) C(28) -176.0(3) no . . . . C(26) C(27) C(33) C(32) 2.2(4) no . . . . C(29) C(28) C(33) C(27) 177.4(4) no . . . . C(29) C(28) C(33) C(32) -0.8(6) no . . . . C(33) C(28) C(29) C(30) -0.0(7) no . . . . C(28) C(29) C(30) C(31) 1.3(7) no . . . . C(29) C(30) C(31) C(32) -1.7(6) no . . . . C(30) C(31) C(32) C(25) -176.7(3) no . . . . C(30) C(31) C(32) C(33) 0.8(5) no . . . . C(25) C(32) C(33) C(27) -0.2(4) no . . . . C(25) C(32) C(33) C(28) 178.1(2) no . . . . C(31) C(32) C(33) C(27) -177.9(3) no . . . . C(31) C(32) C(33) C(28) 0.4(4) no . . . . N(6) C(34) C(41) C(40) 177.6(3) no . . . . N(6) C(34) C(41) C(42) -0.3(4) no . . . . C(6) C(34) C(41) C(40) 1.2(4) no . . . . C(6) C(34) C(41) C(42) -176.8(2) no . . . . N(6) C(35) C(36) C(42) -0.7(5) no . . . . C(35) C(36) C(42) C(37) -176.8(3) no . . . . C(35) C(36) C(42) C(41) 1.5(5) no . . . . C(38) C(37) C(42) C(36) 177.4(3) no . . . . C(38) C(37) C(42) C(41) -0.9(5) no . . . . C(42) C(37) C(38) C(39) 1.5(5) no . . . . C(37) C(38) C(39) C(40) -0.6(5) no . . . . C(38) C(39) C(40) C(41) -0.9(5) no . . . . C(39) C(40) C(41) C(34) -176.4(3) no . . . . C(39) C(40) C(41) C(42) 1.5(5) no . . . . C(34) C(41) C(42) C(36) -0.9(4) no . . . . C(34) C(41) C(42) C(37) 177.4(3) no . . . . C(40) C(41) C(42) C(36) -179.0(3) no . . . . C(40) C(41) C(42) C(37) -0.6(4) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 N(3) C(4) 3.145(4) no . . N(3) C(15) 2.802(4) no . . N(3) C(16) 3.468(4) no . . N(3) C(35) 3.297(4) no . . N(4) C(24) 2.800(4) no . . N(5) C(6) 3.293(4) no . . N(5) C(17) 3.460(4) no . . N(5) C(33) 2.805(4) no . . N(6) C(2) 3.299(4) no . . N(6) C(3) 3.469(4) no . . N(6) C(7) 3.490(4) no . . N(6) C(42) 2.795(4) no . . N(7) C(8) 3.323(4) no . . N(7) C(26) 3.256(4) no . . N(7) C(35) 3.308(5) no . . C(1) C(5) 3.108(4) no . . C(1) C(16) 3.422(4) no . . C(2) C(3) 3.089(4) no . . C(2) C(34) 3.160(4) no . . C(3) C(13) 2.938(5) no . . C(4) C(7) 3.040(4) no . . C(4) C(22) 2.936(4) no . . C(5) C(31) 2.935(5) no . . C(6) C(25) 3.158(4) no . . C(6) C(40) 2.958(4) no . . C(7) C(9) 2.743(4) no . . C(7) C(35) 3.498(4) no . . C(8) C(14) 2.744(5) no . . C(8) C(43) 3.430(4) no . . C(10) C(13) 2.784(5) no . . C(11) C(14) 2.787(5) no . . C(12) C(15) 2.791(6) no . . C(16) C(18) 2.760(4) no . . C(17) C(23) 2.746(4) no . . C(17) C(26) 3.436(4) no . . C(19) C(22) 2.796(5) no . . C(20) C(23) 2.797(4) no . . C(21) C(24) 2.780(4) no . . C(25) C(27) 2.742(4) no . . C(26) C(32) 2.742(4) no . . C(28) C(31) 2.794(6) no . . C(29) C(32) 2.788(6) no . . C(30) C(33) 2.792(6) no . . C(34) C(36) 2.744(4) no . . C(35) C(41) 2.744(4) no . . C(35) C(43) 3.495(5) no . . C(37) C(40) 2.790(5) no . . C(38) C(41) 2.793(4) no . . C(39) C(42) 2.786(4) no . . O(1) C(34) 3.351(8) no . . O(1) C(41) 3.338(8) no . . O(2) C(2) 3.315(5) no . . O(2) C(3) 3.459(5) no . 3_566 O(2) C(13) 3.363(5) no . 3_566 O(3) C(4) 3.361(6) no . 3_566 O(3) C(27) 3.490(6) no . 4_455 O(3) C(46) 3.421(8) no . . O(4) C(22) 3.527(6) no . 3_566 O(5) C(6) 3.528(4) no . 4_454 O(5) C(11) 3.404(6) no . 4_554 O(5) C(18) 3.492(4) no . . O(5) C(20) 3.411(4) no . 3_565 O(6) N(7) 3.346(5) no . . O(6) C(17) 3.545(5) no . . O(6) C(43) 3.356(5) no . . O(7) C(1) 3.533(4) no . 2_545 O(7) C(2) 3.510(4) no . 2_545 O(7) C(5) 3.228(4) no . 2_545 O(7) C(5) 3.472(4) no . 4_454 O(7) C(12) 3.522(6) no . 4_554 O(7) C(31) 3.415(5) no . 4_454 O(8) N(7) 3.423(4) no . . O(8) C(8) 3.424(5) no . . O(8) C(40) 3.459(5) no . 4_454 O(8) C(43) 3.171(4) no . . O(8) C(44) 3.379(5) no . . N(7) O(6) 3.346(5) no . . N(7) O(8) 3.423(4) no . . N(8) C(28) 3.583(7) no . 4_455 N(8) C(36) 3.424(7) no . 3_556 N(8) C(44) 3.503(8) no . 3_556 C(1) O(7) 3.533(4) no . 2_555 C(2) O(2) 3.315(5) no . . C(2) O(7) 3.510(4) no . 2_555 C(3) O(2) 3.459(5) no . 3_566 C(4) O(3) 3.361(6) no . 3_566 C(5) O(7) 3.228(4) no . 2_555 C(5) O(7) 3.472(4) no . 4_555 C(6) O(5) 3.528(4) no . 4_555 C(8) O(8) 3.424(5) no . . C(8) C(39) 3.448(4) no . 4_454 C(10) C(28) 3.520(6) no . 1_455 C(11) O(5) 3.404(6) no . 4_455 C(11) C(28) 3.563(6) no . 1_455 C(12) O(7) 3.522(6) no . 4_455 C(12) C(30) 3.492(6) no . 1_455 C(12) C(46) 3.460(8) no . . C(13) O(2) 3.363(5) no . 3_566 C(13) C(46) 3.542(8) no . . C(17) O(6) 3.545(5) no . . C(18) O(5) 3.492(4) no . . C(19) C(19) 3.416(4) no . 3_565 C(20) O(5) 3.411(4) no . 3_565 C(21) C(26) 3.374(4) no . 2_555 C(22) O(4) 3.527(6) no . 3_566 C(22) C(26) 3.406(4) no . 2_555 C(23) C(39) 3.542(4) no . 4_454 C(25) C(44) 3.582(5) no . 2_555 C(26) C(21) 3.374(4) no . 2_545 C(26) C(22) 3.406(4) no . 2_545 C(27) O(3) 3.490(6) no . 4_554 C(27) C(45) 3.564(7) no . 4_554 C(28) N(8) 3.583(7) no . 4_554 C(28) C(10) 3.520(6) no . 1_655 C(28) C(11) 3.563(6) no . 1_655 C(30) C(12) 3.492(6) no . 1_655 C(31) O(7) 3.415(5) no . 4_555 C(32) C(44) 3.423(5) no . 2_555 C(34) O(1) 3.351(8) no . . C(36) N(8) 3.424(7) no . 3_556 C(36) C(45) 3.599(8) no . . C(39) C(8) 3.448(4) no . 4_555 C(39) C(23) 3.542(4) no . 4_555 C(40) O(8) 3.459(5) no . 4_555 C(41) O(1) 3.338(8) no . . C(43) O(6) 3.356(5) no . . C(43) O(8) 3.171(4) no . . C(44) O(8) 3.379(5) no . . C(44) N(8) 3.503(8) no . 3_556 C(44) C(25) 3.582(5) no . 2_545 C(44) C(32) 3.423(5) no . 2_545 C(45) C(27) 3.564(7) no . 4_455 C(45) C(36) 3.599(8) no . . C(46) O(3) 3.421(8) no . . C(46) C(12) 3.460(8) no . . C(46) C(13) 3.542(8) no . . Cd(1) H(2) 3.4408 no . . Cd(1) H(4) 3.4099 no . . Cd(1) H(6) 3.3152 no . . Cd(1) H(10) 3.5459 no . . Cd(1) H(12) 3.4914 no . . Cd(1) H(13) 3.5653 no . . Cd(1) H(19) 3.2720 no . . Cd(1) H(25) 3.4002 no . . Cd(1) H(31) 3.3454 no . . N(1) H(3) 3.3196 no . . N(1) H(4) 2.7046 no . . N(1) H(10) 3.5773 no . . N(2) H(1) 3.3128 no . . N(2) H(2) 2.6929 no . . N(2) H(6) 3.4680 no . . N(3) H(5) 3.1443 no . . N(3) H(6) 2.9445 no . . N(3) H(8) 2.9188 no . . N(3) H(14) 3.2366 no . . N(3) H(31) 2.6794 no . . N(4) H(2) 3.5076 no . . N(4) H(7) 3.1253 no . . N(4) H(8) 2.9941 no . . N(4) H(20) 3.2424 no . . N(5) H(9) 3.1127 no . . N(5) H(10) 2.9736 no . . N(5) H(12) 2.9303 no . . N(5) H(19) 3.0721 no . . N(5) H(26) 3.2382 no . . N(6) H(4) 2.9021 no . . N(6) H(6) 2.9937 no . . N(6) H(11) 3.1228 no . . N(6) H(12) 2.9587 no . . N(6) H(32) 3.2381 no . . N(7) H(13) 2.8682 no . . N(7) H(19) 3.3534 no . . N(7) H(25) 2.6716 no . . N(7) H(31) 3.1603 no . . N(7) H(37) 3.0279 no . . N(7) H(38) 3.0458 no . . N(7) H(39) 3.0202 no . . N(8) H(40) 3.0388 no . . N(8) H(41) 3.0453 no . . N(8) H(42) 3.0248 no . . C(1) H(5) 2.7265 no . . C(1) H(6) 2.5119 no . . C(1) H(7) 2.3778 no . . C(1) H(8) 3.1469 no . . C(1) H(10) 2.7066 no . . C(2) H(6) 2.6902 no . . C(2) H(9) 2.8080 no . . C(2) H(10) 2.4484 no . . C(2) H(11) 2.4760 no . . C(2) H(12) 3.2344 no . . C(3) H(1) 2.5240 no . . C(3) H(2) 3.2559 no . . C(3) H(4) 2.8052 no . . C(3) H(7) 2.9445 no . . C(3) H(8) 2.3471 no . . C(3) H(18) 2.6036 no . . C(4) H(1) 2.7453 no . . C(4) H(2) 2.4944 no . . C(4) H(5) 2.5290 no . . C(4) H(6) 3.2538 no . . C(4) H(24) 2.6037 no . . C(5) H(2) 2.8274 no . . C(5) H(3) 2.5106 no . . C(5) H(4) 3.2519 no . . C(5) H(11) 2.7599 no . . C(5) H(12) 2.4279 no . . C(5) H(30) 2.6042 no . . C(6) H(3) 2.7572 no . . C(6) H(4) 2.4772 no . . C(6) H(9) 2.4452 no . . C(6) H(10) 3.2151 no . . C(6) H(36) 2.6304 no . . C(7) H(8) 2.6473 no . . C(7) H(13) 3.1545 no . . C(7) H(18) 2.6794 no . . C(7) H(31) 2.9680 no . . C(8) H(31) 2.8653 no . . C(9) H(15) 2.6780 no . . C(9) H(31) 3.3060 no . . C(10) H(14) 2.6836 no . . C(10) H(17) 3.2359 no . . C(11) H(18) 3.2432 no . . C(12) H(15) 3.2411 no . . C(13) H(5) 2.6765 no . . C(13) H(6) 3.0771 no . . C(13) H(16) 3.2372 no . . C(14) H(5) 2.6634 no . . C(14) H(6) 2.8739 no . . C(14) H(8) 3.5777 no . . C(14) H(14) 3.2769 no . . C(14) H(15) 3.2868 no . . C(14) H(17) 3.2591 no . . C(14) H(31) 3.3988 no . . C(15) H(13) 3.2353 no . . C(15) H(16) 3.2552 no . . C(15) H(18) 3.2914 no . . C(15) H(31) 3.5501 no . . C(16) H(2) 3.1695 no . . C(16) H(19) 3.1603 no . . C(16) H(24) 2.6906 no . . C(17) H(25) 3.3262 no . . C(18) H(21) 2.6703 no . . C(19) H(20) 2.6725 no . . C(19) H(23) 3.2342 no . . C(20) H(24) 3.2532 no . . C(21) H(21) 3.2427 no . . C(22) H(7) 2.7284 no . . C(22) H(8) 2.9614 no . . C(22) H(22) 3.2475 no . . C(23) H(7) 2.6897 no . . C(23) H(8) 2.7953 no . . C(23) H(20) 3.2824 no . . C(23) H(21) 3.2983 no . . C(23) H(23) 3.2570 no . . C(24) H(19) 3.2344 no . . C(24) H(22) 3.2595 no . . C(24) H(24) 3.2880 no . . C(25) H(12) 2.7751 no . . C(25) H(25) 3.1502 no . . C(25) H(30) 2.6880 no . . C(26) H(19) 2.7526 no . . C(27) H(19) 3.5334 no . . C(27) H(27) 2.6898 no . . C(28) H(26) 2.6898 no . . C(28) H(29) 3.2304 no . . C(29) H(30) 3.2561 no . . C(30) H(27) 3.2389 no . . C(31) H(9) 2.7443 no . . C(31) H(10) 2.9727 no . . C(31) H(28) 3.2479 no . . C(32) H(9) 2.6921 no . . C(32) H(10) 2.8236 no . . C(32) H(26) 3.2725 no . . C(32) H(27) 3.2924 no . . C(32) H(29) 3.2604 no . . C(33) H(25) 3.2329 no . . C(33) H(28) 3.2546 no . . C(33) H(30) 3.2974 no . . C(34) H(4) 2.7782 no . . C(34) H(31) 3.1507 no . . C(34) H(36) 2.6949 no . . C(35) H(6) 3.4841 no . . C(36) H(33) 2.6749 no . . C(37) H(32) 2.6734 no . . C(37) H(35) 3.2302 no . . C(38) H(36) 3.2509 no . . C(39) H(33) 3.2382 no . . C(40) H(11) 2.7316 no . . C(40) H(12) 3.0376 no . . C(40) H(34) 3.2446 no . . C(41) H(11) 2.6922 no . . C(41) H(12) 2.8440 no . . C(41) H(32) 3.2747 no . . C(41) H(33) 3.2946 no . . C(41) H(35) 3.2557 no . . C(42) H(31) 3.2264 no . . C(42) H(34) 3.2611 no . . C(42) H(36) 3.2898 no . . C(43) H(13) 2.8506 no . . C(43) H(25) 3.3799 no . . C(43) H(31) 3.2337 no . . C(44) H(13) 3.3674 no . . H(1) H(3) 2.3386 no . . H(1) H(4) 2.3407 no . . H(1) H(5) 2.4749 no . . H(1) H(6) 2.5712 no . . H(1) H(7) 2.4563 no . . H(1) H(8) 3.2826 no . . H(1) H(10) 3.4718 no . . H(2) H(3) 2.3392 no . . H(2) H(4) 2.8408 no . . H(2) H(5) 3.5034 no . . H(2) H(6) 3.4594 no . . H(2) H(7) 2.2438 no . . H(2) H(8) 3.3776 no . . H(2) H(9) 3.4981 no . . H(2) H(10) 2.1666 no . . H(3) H(6) 3.4951 no . . H(3) H(9) 2.5844 no . . H(3) H(10) 2.4200 no . . H(3) H(11) 2.4927 no . . H(3) H(12) 3.4859 no . . H(4) H(5) 3.3395 no . . H(4) H(6) 2.1349 no . . H(4) H(9) 3.5476 no . . H(4) H(10) 3.4015 no . . H(4) H(11) 2.4461 no . . H(4) H(12) 3.4261 no . . H(5) H(7) 2.8113 no . . H(5) H(8) 2.2596 no . . H(5) H(18) 2.1537 no . . H(6) H(8) 3.3052 no . . H(6) H(18) 2.6484 no . . H(6) H(31) 3.4882 no . . H(7) H(24) 2.2140 no . . H(8) H(24) 2.5362 no . . H(9) H(11) 2.4982 no . . H(9) H(12) 2.3452 no . . H(9) H(30) 2.2442 no . . H(10) H(11) 3.4650 no . . H(10) H(12) 3.3761 no . . H(10) H(30) 2.5305 no . . H(11) H(36) 2.2106 no . . H(12) H(36) 2.6258 no . . H(13) H(14) 2.2780 no . . H(13) H(31) 3.2476 no . . H(13) H(39) 3.0058 no . . H(14) H(15) 2.5381 no . . H(15) H(16) 2.2903 no . . H(16) H(17) 2.3244 no . . H(17) H(18) 2.2973 no . . H(19) H(20) 2.2812 no . . H(19) H(25) 2.4986 no . . H(20) H(21) 2.5228 no . . H(21) H(22) 2.2977 no . . H(22) H(23) 2.3221 no . . H(23) H(24) 2.2993 no . . H(25) H(26) 2.2761 no . . H(26) H(27) 2.5487 no . . H(27) H(28) 2.2758 no . . H(28) H(29) 2.3282 no . . H(29) H(30) 2.3061 no . . H(31) H(32) 2.2774 no . . H(31) H(37) 3.3984 no . . H(32) H(33) 2.5271 no . . H(33) H(34) 2.2877 no . . H(34) H(35) 2.3247 no . . H(35) H(36) 2.2975 no . . Cl(1) H(4) 3.2460 no . . Cl(1) H(5) 3.3638 no . 3_566 Cl(1) H(6) 3.4482 no . . Cl(1) H(7) 3.5063 no . 3_566 Cl(1) H(8) 3.4354 no . 3_566 Cl(1) H(24) 3.5664 no . 3_566 Cl(1) H(26) 3.3216 no . 4_455 Cl(1) H(29) 3.3769 no . 3_666 Cl(2) H(2) 3.4249 no . 2_545 Cl(2) H(9) 3.3951 no . 4_454 Cl(2) H(10) 3.3804 no . 2_545 Cl(2) H(11) 3.4290 no . 4_454 Cl(2) H(12) 3.4351 no . 4_454 Cl(2) H(17) 3.0354 no . 4_554 Cl(2) H(19) 3.4072 no . . Cl(2) H(36) 3.3281 no . 4_454 Cl(2) H(39) 3.5967 no . . O(1) H(4) 2.7971 no . . O(1) H(6) 3.4008 no . . O(1) H(11) 3.5312 no . . O(1) H(14) 3.3412 no . 4_555 O(1) H(27) 3.4390 no . 4_455 O(1) H(29) 3.2930 no . 3_666 O(2) H(1) 3.2288 no . . O(2) H(3) 3.3944 no . . O(2) H(4) 2.5639 no . . O(2) H(5) 3.5498 no . . O(2) H(5) 2.4892 no . 3_566 O(2) H(6) 2.8294 no . . O(2) H(8) 3.3694 no . 3_566 O(2) H(18) 2.7835 no . 3_566 O(2) H(28) 3.5654 no . 3_666 O(2) H(29) 2.8983 no . 3_666 O(3) H(1) 3.2421 no . 3_566 O(3) H(5) 3.2523 no . 3_566 O(3) H(6) 3.5506 no . . O(3) H(7) 2.6586 no . 3_566 O(3) H(8) 3.2288 no . 3_566 O(3) H(18) 3.3424 no . . O(3) H(24) 3.1536 no . 3_566 O(3) H(26) 2.5851 no . 4_455 O(3) H(40) 2.5237 no . . O(3) H(42) 3.5691 no . . O(4) H(7) 3.3308 no . 3_566 O(4) H(8) 2.9608 no . 3_566 O(4) H(14) 3.3543 no . 4_555 O(4) H(15) 2.8347 no . 4_555 O(4) H(24) 2.7034 no . 3_566 O(4) H(26) 3.3263 no . 4_455 O(4) H(28) 3.1629 no . 3_666 O(4) H(29) 3.4555 no . 3_666 O(4) H(34) 2.8617 no . 2_556 O(5) H(9) 3.4679 no . 4_454 O(5) H(11) 3.3660 no . 4_454 O(5) H(12) 2.7854 no . 4_454 O(5) H(16) 2.7034 no . 4_554 O(5) H(17) 3.1026 no . 4_554 O(5) H(19) 3.3566 no . . O(5) H(20) 3.1325 no . . O(5) H(22) 2.6080 no . 3_565 O(5) H(23) 3.2948 no . 3_565 O(5) H(36) 3.0089 no . 4_454 O(6) H(1) 3.5455 no . 2_545 O(6) H(2) 2.8013 no . 2_545 O(6) H(10) 3.5810 no . 2_545 O(6) H(17) 2.8536 no . 4_554 O(6) H(19) 2.7716 no . . O(6) H(25) 2.9723 no . . O(6) H(41) 3.5776 no . 4_554 O(7) H(2) 2.9154 no . 2_545 O(7) H(3) 2.8469 no . 2_545 O(7) H(9) 3.1371 no . 2_545 O(7) H(9) 2.5110 no . 4_454 O(7) H(10) 2.4751 no . 2_545 O(7) H(11) 3.5068 no . 4_454 O(7) H(12) 3.5070 no . 4_454 O(7) H(17) 2.6701 no . 4_554 O(7) H(30) 3.2069 no . 2_545 O(7) H(30) 2.9175 no . 4_454 O(8) H(10) 3.5986 no . 2_545 O(8) H(11) 2.8532 no . 4_454 O(8) H(12) 3.4453 no . 4_454 O(8) H(13) 2.5069 no . . O(8) H(30) 3.3579 no . 2_545 O(8) H(36) 2.5320 no . 4_454 O(8) H(39) 2.7546 no . . N(3) H(35) 2.9328 no . 4_454 N(4) H(35) 3.1232 no . 4_454 N(4) H(38) 2.8081 no . 2_555 N(5) H(23) 3.3367 no . 2_545 N(5) H(38) 3.4200 no . 2_555 N(8) H(27) 3.4780 no . 4_455 N(8) H(32) 3.0851 no . . N(8) H(32) 2.7338 no . 3_556 N(8) H(33) 3.4506 no . . N(8) H(37) 2.5410 no . 3_556 C(1) H(17) 3.2828 no . 3_566 C(1) H(18) 3.4572 no . 3_566 C(2) H(29) 3.2291 no . 3_666 C(2) H(30) 3.5858 no . 3_666 C(4) H(35) 3.2036 no . 4_454 C(5) H(38) 3.4632 no . 2_555 C(5) H(39) 3.5618 no . 2_555 C(6) H(22) 3.3181 no . 2_545 C(7) H(35) 3.5084 no . 4_454 C(8) H(35) 2.9594 no . 4_454 C(8) H(36) 3.3942 no . 4_454 C(10) H(23) 3.4920 no . 2_445 C(10) H(27) 3.5416 no . 1_455 C(10) H(41) 3.4781 no . . C(10) H(42) 3.5361 no . . C(11) H(23) 3.1018 no . 2_445 C(11) H(41) 2.9974 no . . C(11) H(42) 3.5193 no . . C(12) H(1) 3.2623 no . 3_566 C(12) H(40) 3.5694 no . . C(12) H(41) 2.9584 no . . C(12) H(42) 3.3172 no . . C(13) H(1) 3.1751 no . 3_566 C(13) H(40) 3.5515 no . . C(13) H(41) 3.4011 no . . C(13) H(42) 3.1080 no . . C(14) H(42) 3.1120 no . . C(15) H(42) 3.3452 no . . C(16) H(35) 2.7919 no . 4_454 C(16) H(38) 2.9998 no . 2_555 C(17) H(35) 3.5432 no . 4_454 C(17) H(37) 3.5972 no . 2_555 C(17) H(38) 2.9800 no . 2_555 C(18) H(22) 3.5611 no . 3_565 C(18) H(37) 3.5464 no . 2_555 C(18) H(38) 3.3234 no . 2_555 C(19) H(21) 3.2556 no . 3_565 C(20) H(12) 3.0347 no . 2_555 C(20) H(21) 3.2945 no . 3_565 C(21) H(12) 3.4557 no . 2_555 C(21) H(16) 3.1551 no . 2_455 C(21) H(25) 3.4676 no . 2_555 C(22) H(25) 3.1773 no . 2_555 C(22) H(34) 3.2315 no . 4_454 C(22) H(35) 3.5602 no . 4_454 C(23) H(35) 2.9870 no . 4_454 C(23) H(38) 3.3593 no . 2_555 C(24) H(35) 3.4940 no . 4_454 C(24) H(38) 3.4938 no . 2_555 C(25) H(23) 3.5512 no . 2_545 C(25) H(38) 3.1216 no . 2_555 C(25) H(39) 3.2507 no . 2_555 C(26) H(23) 3.1247 no . 2_545 C(26) H(24) 3.1817 no . 2_545 C(27) H(23) 3.2114 no . 2_545 C(27) H(24) 3.2170 no . 2_545 C(27) H(40) 3.0397 no . 4_554 C(29) H(34) 3.4923 no . 4_554 C(30) H(3) 3.0720 no . 3_666 C(30) H(17) 3.4817 no . 1_655 C(30) H(39) 3.3212 no . 2_555 C(31) H(3) 3.1230 no . 3_666 C(31) H(17) 3.5219 no . 1_655 C(31) H(39) 2.7752 no . 2_555 C(32) H(16) 3.4243 no . 1_655 C(32) H(37) 3.5189 no . 2_555 C(32) H(38) 3.3477 no . 2_555 C(32) H(39) 2.8766 no . 2_555 C(33) H(16) 3.4265 no . 1_655 C(33) H(23) 3.5256 no . 2_545 C(33) H(37) 3.5965 no . 2_555 C(33) H(39) 3.5275 no . 2_555 C(34) H(22) 3.4180 no . 2_545 C(35) H(42) 3.2259 no . . C(36) H(42) 3.2333 no . . C(37) H(21) 3.3103 no . 2_545 C(37) H(27) 3.2931 no . 4_455 C(37) H(28) 3.2854 no . 4_455 C(38) H(8) 3.5381 no . 4_555 C(38) H(21) 3.4340 no . 2_545 C(38) H(27) 3.5795 no . 4_455 C(38) H(28) 2.9594 no . 4_455 C(39) H(8) 3.3950 no . 4_555 C(39) H(13) 3.5074 no . 4_555 C(39) H(21) 3.4427 no . 2_545 C(40) H(13) 3.4524 no . 4_555 C(40) H(21) 3.3223 no . 2_545 C(40) H(22) 3.0073 no . 2_545 C(41) H(21) 3.1573 no . 2_545 C(41) H(22) 3.2507 no . 2_545 C(42) H(21) 3.1561 no . 2_545 C(44) H(10) 3.3614 no . 2_545 C(45) H(20) 3.5213 no . 4_455 C(45) H(26) 3.2729 no . 4_455 C(45) H(27) 3.5697 no . 4_455 C(45) H(32) 3.0336 no . . C(45) H(32) 3.3644 no . 3_556 C(45) H(37) 3.2818 no . 3_556 C(46) H(26) 3.1585 no . 4_455 C(46) H(32) 3.4877 no . . H(1) O(2) 3.2288 no . . H(1) O(3) 3.2421 no . 3_566 H(1) O(6) 3.5455 no . 2_555 H(1) C(12) 3.2623 no . 3_566 H(1) C(13) 3.1751 no . 3_566 H(1) H(17) 2.6883 no . 3_566 H(1) H(18) 2.5086 no . 3_566 H(2) Cl(2) 3.4249 no . 2_555 H(2) O(6) 2.8013 no . 2_555 H(2) O(7) 2.9154 no . 2_555 H(2) H(17) 3.1937 no . 3_566 H(2) H(38) 3.2724 no . 2_555 H(3) O(2) 3.3944 no . . H(3) O(7) 2.8469 no . 2_555 H(3) C(30) 3.0720 no . 3_666 H(3) C(31) 3.1230 no . 3_666 H(3) H(17) 3.0312 no . 3_566 H(3) H(29) 2.5491 no . 3_666 H(3) H(30) 2.6448 no . 3_666 H(4) Cl(1) 3.2460 no . . H(4) O(1) 2.7971 no . . H(4) O(2) 2.5639 no . . H(4) H(29) 3.0116 no . 3_666 H(5) Cl(1) 3.3638 no . 3_566 H(5) O(2) 3.5498 no . . H(5) O(2) 2.4892 no . 3_566 H(5) O(3) 3.2523 no . 3_566 H(6) Cl(1) 3.4482 no . . H(6) O(1) 3.4008 no . . H(6) O(2) 2.8294 no . . H(6) O(3) 3.5506 no . . H(7) Cl(1) 3.5063 no . 3_566 H(7) O(3) 2.6586 no . 3_566 H(7) O(4) 3.3308 no . 3_566 H(7) H(25) 3.5509 no . 2_555 H(8) Cl(1) 3.4354 no . 3_566 H(8) O(2) 3.3694 no . 3_566 H(8) O(3) 3.2288 no . 3_566 H(8) O(4) 2.9608 no . 3_566 H(8) C(38) 3.5381 no . 4_454 H(8) C(39) 3.3950 no . 4_454 H(8) H(34) 2.9813 no . 4_454 H(8) H(35) 2.6863 no . 4_454 H(9) Cl(2) 3.3951 no . 4_555 H(9) O(5) 3.4679 no . 4_555 H(9) O(7) 3.1371 no . 2_555 H(9) O(7) 2.5110 no . 4_555 H(9) H(9) 3.5299 no . 3_666 H(9) H(30) 3.1738 no . 3_666 H(10) Cl(2) 3.3804 no . 2_555 H(10) O(6) 3.5810 no . 2_555 H(10) O(7) 2.4751 no . 2_555 H(10) O(8) 3.5986 no . 2_555 H(10) C(44) 3.3614 no . 2_555 H(10) H(38) 2.8908 no . 2_555 H(10) H(39) 2.9469 no . 2_555 H(11) Cl(2) 3.4290 no . 4_555 H(11) O(1) 3.5312 no . . H(11) O(5) 3.3660 no . 4_555 H(11) O(7) 3.5068 no . 4_555 H(11) O(8) 2.8532 no . 4_555 H(11) H(29) 3.3230 no . 3_666 H(11) H(30) 3.4269 no . 3_666 H(12) Cl(2) 3.4351 no . 4_555 H(12) O(5) 2.7854 no . 4_555 H(12) O(7) 3.5070 no . 4_555 H(12) O(8) 3.4453 no . 4_555 H(12) C(20) 3.0347 no . 2_545 H(12) C(21) 3.4557 no . 2_545 H(12) H(22) 2.5365 no . 2_545 H(12) H(23) 3.3126 no . 2_545 H(13) O(8) 2.5069 no . . H(13) C(39) 3.5074 no . 4_454 H(13) C(40) 3.4524 no . 4_454 H(13) H(35) 3.0541 no . 4_454 H(13) H(36) 2.9437 no . 4_454 H(14) O(1) 3.3412 no . 4_454 H(14) O(4) 3.3543 no . 4_454 H(14) H(29) 3.3359 no . 2_545 H(15) O(4) 2.8347 no . 4_454 H(15) H(23) 3.0923 no . 2_445 H(15) H(27) 3.5440 no . 1_455 H(15) H(34) 3.4712 no . 3_556 H(16) O(5) 2.7034 no . 4_455 H(16) C(21) 3.1551 no . 2_445 H(16) C(32) 3.4243 no . 1_455 H(16) C(33) 3.4265 no . 1_455 H(16) H(23) 2.2853 no . 2_445 H(16) H(41) 3.2356 no . . H(17) Cl(2) 3.0354 no . 4_455 H(17) O(5) 3.1026 no . 4_455 H(17) O(6) 2.8536 no . 4_455 H(17) O(7) 2.6701 no . 4_455 H(17) C(1) 3.2828 no . 3_566 H(17) C(30) 3.4817 no . 1_455 H(17) C(31) 3.5219 no . 1_455 H(17) H(1) 2.6883 no . 3_566 H(17) H(2) 3.1937 no . 3_566 H(17) H(3) 3.0312 no . 3_566 H(17) H(29) 3.5958 no . 1_455 H(17) H(41) 3.1834 no . . H(18) O(2) 2.7835 no . 3_566 H(18) O(3) 3.3424 no . . H(18) C(1) 3.4572 no . 3_566 H(18) H(1) 2.5086 no . 3_566 H(18) H(42) 3.4955 no . . H(19) Cl(2) 3.4072 no . . H(19) O(5) 3.3566 no . . H(19) O(6) 2.7716 no . . H(19) H(38) 3.4064 no . 2_555 H(19) H(41) 3.4431 no . 4_554 H(20) O(5) 3.1325 no . . H(20) C(45) 3.5213 no . 4_554 H(20) H(22) 3.3160 no . 3_565 H(20) H(41) 2.8778 no . 4_554 H(21) C(19) 3.2556 no . 3_565 H(21) C(20) 3.2945 no . 3_565 H(21) C(37) 3.3103 no . 2_555 H(21) C(38) 3.4340 no . 2_555 H(21) C(39) 3.4427 no . 2_555 H(21) C(40) 3.3223 no . 2_555 H(21) C(41) 3.1573 no . 2_555 H(21) C(42) 3.1561 no . 2_555 H(21) H(21) 3.3606 no . 3_565 H(21) H(22) 3.4154 no . 3_565 H(22) O(5) 2.6080 no . 3_565 H(22) C(6) 3.3181 no . 2_555 H(22) C(18) 3.5611 no . 3_565 H(22) C(34) 3.4180 no . 2_555 H(22) C(40) 3.0073 no . 2_555 H(22) C(41) 3.2507 no . 2_555 H(22) H(12) 2.5365 no . 2_555 H(22) H(20) 3.3160 no . 3_565 H(22) H(21) 3.4154 no . 3_565 H(22) H(36) 2.8995 no . 2_555 H(23) O(5) 3.2948 no . 3_565 H(23) N(5) 3.3367 no . 2_555 H(23) C(10) 3.4920 no . 2_455 H(23) C(11) 3.1018 no . 2_455 H(23) C(25) 3.5512 no . 2_555 H(23) C(26) 3.1247 no . 2_555 H(23) C(27) 3.2114 no . 2_555 H(23) C(33) 3.5256 no . 2_555 H(23) H(12) 3.3126 no . 2_555 H(23) H(15) 3.0923 no . 2_455 H(23) H(16) 2.2853 no . 2_455 H(23) H(25) 3.4570 no . 2_555 H(23) H(26) 3.5712 no . 2_555 H(24) Cl(1) 3.5664 no . 3_566 H(24) O(3) 3.1536 no . 3_566 H(24) O(4) 2.7034 no . 3_566 H(24) C(26) 3.1817 no . 2_555 H(24) C(27) 3.2170 no . 2_555 H(24) H(25) 2.9480 no . 2_555 H(24) H(26) 3.0051 no . 2_555 H(24) H(34) 3.0979 no . 4_454 H(25) O(6) 2.9723 no . . H(25) C(21) 3.4676 no . 2_545 H(25) C(22) 3.1773 no . 2_545 H(25) H(7) 3.5509 no . 2_545 H(25) H(23) 3.4570 no . 2_545 H(25) H(24) 2.9480 no . 2_545 H(25) H(40) 3.5559 no . 4_554 H(26) Cl(1) 3.3216 no . 4_554 H(26) O(3) 2.5851 no . 4_554 H(26) O(4) 3.3263 no . 4_554 H(26) C(45) 3.2729 no . 4_554 H(26) C(46) 3.1585 no . 4_554 H(26) H(23) 3.5712 no . 2_545 H(26) H(24) 3.0051 no . 2_545 H(26) H(40) 2.3546 no . 4_554 H(27) O(1) 3.4390 no . 4_554 H(27) N(8) 3.4780 no . 4_554 H(27) C(10) 3.5416 no . 1_655 H(27) C(37) 3.2931 no . 4_554 H(27) C(38) 3.5795 no . 4_554 H(27) C(45) 3.5697 no . 4_554 H(27) H(15) 3.5440 no . 1_655 H(27) H(33) 3.3337 no . 4_554 H(28) O(2) 3.5654 no . 3_666 H(28) O(4) 3.1629 no . 3_666 H(28) C(37) 3.2854 no . 4_554 H(28) C(38) 2.9594 no . 4_554 H(28) H(33) 3.1727 no . 4_554 H(28) H(34) 2.5931 no . 4_554 H(29) Cl(1) 3.3769 no . 3_666 H(29) O(1) 3.2930 no . 3_666 H(29) O(2) 2.8983 no . 3_666 H(29) O(4) 3.4555 no . 3_666 H(29) C(2) 3.2291 no . 3_666 H(29) H(3) 2.5491 no . 3_666 H(29) H(4) 3.0116 no . 3_666 H(29) H(11) 3.3230 no . 3_666 H(29) H(14) 3.3359 no . 2_555 H(29) H(17) 3.5958 no . 1_655 H(30) O(7) 3.2069 no . 2_555 H(30) O(7) 2.9175 no . 4_555 H(30) O(8) 3.3579 no . 2_555 H(30) C(2) 3.5858 no . 3_666 H(30) H(3) 2.6448 no . 3_666 H(30) H(9) 3.1738 no . 3_666 H(30) H(11) 3.4269 no . 3_666 H(30) H(39) 2.9221 no . 2_555 H(31) H(42) 2.9672 no . . H(32) N(8) 3.0851 no . . H(32) N(8) 2.7338 no . 3_556 H(32) C(45) 3.0336 no . . H(32) C(45) 3.3644 no . 3_556 H(32) C(46) 3.4877 no . . H(32) H(42) 2.9860 no . . H(33) N(8) 3.4506 no . . H(33) H(27) 3.3337 no . 4_455 H(33) H(28) 3.1727 no . 4_455 H(34) O(4) 2.8617 no . 2_546 H(34) C(22) 3.2315 no . 4_555 H(34) C(29) 3.4923 no . 4_455 H(34) H(8) 2.9813 no . 4_555 H(34) H(15) 3.4712 no . 3_556 H(34) H(24) 3.0979 no . 4_555 H(34) H(28) 2.5931 no . 4_455 H(35) N(3) 2.9328 no . 4_555 H(35) N(4) 3.1232 no . 4_555 H(35) C(4) 3.2036 no . 4_555 H(35) C(7) 3.5084 no . 4_555 H(35) C(8) 2.9594 no . 4_555 H(35) C(16) 2.7919 no . 4_555 H(35) C(17) 3.5432 no . 4_555 H(35) C(22) 3.5602 no . 4_555 H(35) C(23) 2.9870 no . 4_555 H(35) C(24) 3.4940 no . 4_555 H(35) H(8) 2.6863 no . 4_555 H(35) H(13) 3.0541 no . 4_555 H(36) Cl(2) 3.3281 no . 4_555 H(36) O(5) 3.0089 no . 4_555 H(36) O(8) 2.5320 no . 4_555 H(36) C(8) 3.3942 no . 4_555 H(36) H(13) 2.9437 no . 4_555 H(36) H(22) 2.8995 no . 2_545 H(37) N(8) 2.5410 no . 3_556 H(37) C(17) 3.5972 no . 2_545 H(37) C(18) 3.5464 no . 2_545 H(37) C(32) 3.5189 no . 2_545 H(37) C(33) 3.5965 no . 2_545 H(37) C(45) 3.2818 no . 3_556 H(38) N(4) 2.8081 no . 2_545 H(38) N(5) 3.4200 no . 2_545 H(38) C(5) 3.4632 no . 2_545 H(38) C(16) 2.9998 no . 2_545 H(38) C(17) 2.9800 no . 2_545 H(38) C(18) 3.3234 no . 2_545 H(38) C(23) 3.3593 no . 2_545 H(38) C(24) 3.4938 no . 2_545 H(38) C(25) 3.1216 no . 2_545 H(38) C(32) 3.3477 no . 2_545 H(38) H(2) 3.2724 no . 2_545 H(38) H(10) 2.8908 no . 2_545 H(38) H(19) 3.4064 no . 2_545 H(39) Cl(2) 3.5967 no . . H(39) O(8) 2.7546 no . . H(39) C(5) 3.5618 no . 2_545 H(39) C(25) 3.2507 no . 2_545 H(39) C(30) 3.3212 no . 2_545 H(39) C(31) 2.7752 no . 2_545 H(39) C(32) 2.8766 no . 2_545 H(39) C(33) 3.5275 no . 2_545 H(39) H(10) 2.9469 no . 2_545 H(39) H(30) 2.9221 no . 2_545 H(40) O(3) 2.5237 no . . H(40) C(12) 3.5694 no . . H(40) C(13) 3.5515 no . . H(40) C(27) 3.0397 no . 4_455 H(40) H(25) 3.5559 no . 4_455 H(40) H(26) 2.3546 no . 4_455 H(41) O(6) 3.5776 no . 4_455 H(41) C(10) 3.4781 no . . H(41) C(11) 2.9974 no . . H(41) C(12) 2.9584 no . . H(41) C(13) 3.4011 no . . H(41) H(16) 3.2356 no . . H(41) H(17) 3.1834 no . . H(41) H(19) 3.4431 no . 4_455 H(41) H(20) 2.8778 no . 4_455 H(42) O(3) 3.5691 no . . H(42) C(10) 3.5361 no . . H(42) C(11) 3.5193 no . . H(42) C(12) 3.3172 no . . H(42) C(13) 3.1080 no . . H(42) C(14) 3.1120 no . . H(42) C(15) 3.3452 no . . H(42) C(35) 3.2259 no . . H(42) C(36) 3.2333 no . . H(42) H(18) 3.4955 no . . H(42) H(31) 2.9672 no . . H(42) H(32) 2.9860 no . . _database_code_depnum_ccdc_archive 'CCDC 896813' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_General9 #TrackingRef '13332_web_deposit_cif_file_8_YujiMikata_1345169473.TPENCdCIF.cif' _audit_creation_date 2012-06-20 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== data_TPEN-Cd(ClO4)2-120619 #TrackingRef '13332_web_deposit_cif_file_8_YujiMikata_1345169473.TPENCdCIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C26 H30 Cd Cl2 N6 O9' _chemical_formula_moiety 'C26 H30 Cd Cl2 N6 O9' _chemical_formula_weight 753.87 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,+Y,1/2-Z 3 -X,-Y,-Z 4 +X,-Y,1/2+Z 5 1/2+X,1/2+Y,+Z 6 1/2-X,1/2+Y,1/2-Z 7 1/2-X,1/2-Y,-Z 8 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 15.143(2) _cell_length_b 9.9383(13) _cell_length_c 19.312(3) _cell_angle_alpha 90.0000 _cell_angle_beta 94.4591(19) _cell_angle_gamma 90.0000 _cell_volume 2897.7(7) _cell_formula_units_Z 4 _cell_measurement_reflns_used 4700 _cell_measurement_theta_min 3.17 _cell_measurement_theta_max 27.47 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description unknown _exptl_crystal_colour colorless _exptl_crystal_size_max 0.600 _exptl_crystal_size_mid 0.600 _exptl_crystal_size_min 0.600 _exptl_crystal_density_diffrn 1.728 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1528.00 _exptl_absorpt_coefficient_mu 1.004 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'NUMABS (Rigaku, 1999)' _exptl_absorpt_correction_T_min 0.484 _exptl_absorpt_correction_T_max 0.548 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 10553 _diffrn_reflns_av_R_equivalents 0.0140 _diffrn_reflns_theta_max 27.47 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measured_fraction_theta_full 0.994 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3306 _reflns_number_gt 3215 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0198 _refine_ls_wR_factor_ref 0.0513 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment refxyz _refine_ls_number_reflns 3306 _refine_ls_number_parameters 260 _refine_ls_goodness_of_fit_ref 1.097 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0290P)^2^+2.5224P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 0.600 _refine_diff_density_min -0.570 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Cd Cd -0.8075 1.2024 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cd1 Cd 1.0000 0.051558(14) 0.7500 0.01223(6) Uani 1.0 4 d . . . Cl1 Cl 1.12160(2) 0.50331(4) 0.891806(18) 0.01947(9) Uani 1.0 8 d . . . O1 O 1.0000 0.29188(17) 0.7500 0.0220(4) Uani 1.0 4 d . . . O2 O 1.13052(8) 0.44143(12) 0.82450(6) 0.0266(3) Uani 1.0 8 d . . . O3 O 1.02999(9) 0.53502(14) 0.89721(8) 0.0373(4) Uani 1.0 8 d . . . O4 O 1.17314(9) 0.62407(14) 0.89666(7) 0.0375(4) Uani 1.0 8 d . . . O5 O 1.15168(11) 0.41029(15) 0.94519(7) 0.0396(4) Uani 1.0 8 d . . . N1 N 0.92140(8) -0.14648(13) 0.79118(6) 0.0166(3) Uani 1.0 8 d . . . N2 N 0.95512(8) 0.08713(13) 0.86992(6) 0.0155(3) Uani 1.0 8 d . . . N3 N 0.85633(8) 0.04645(12) 0.69358(6) 0.0151(3) Uani 1.0 8 d . . . C1 C 0.95049(11) -0.26601(16) 0.75361(8) 0.0216(4) Uani 1.0 8 d . . . C2 C 0.94485(10) -0.15667(16) 0.86666(7) 0.0177(3) Uani 1.0 8 d . . . C3 C 0.92869(9) -0.02465(16) 0.90195(8) 0.0161(3) Uani 1.0 8 d . . . C4 C 0.88940(11) -0.01984(18) 0.96460(8) 0.0205(3) Uani 1.0 8 d . . . C5 C 0.87863(11) 0.10357(19) 0.99639(8) 0.0233(4) Uani 1.0 8 d . . . C6 C 0.90899(11) 0.21799(18) 0.96526(8) 0.0226(4) Uani 1.0 8 d . . . C7 C 0.94566(10) 0.20584(17) 0.90198(8) 0.0194(3) Uani 1.0 8 d . . . C8 C 0.82503(10) -0.12728(18) 0.77777(8) 0.0212(4) Uani 1.0 8 d . . . C9 C 0.80018(10) -0.04947(15) 0.71205(8) 0.0164(3) Uani 1.0 8 d . . . C10 C 0.71877(10) -0.07086(18) 0.67480(8) 0.0211(4) Uani 1.0 8 d . . . C11 C 0.69396(10) 0.01022(18) 0.61849(8) 0.0208(3) Uani 1.0 8 d . . . C12 C 0.75163(10) 0.11060(16) 0.60018(8) 0.0181(3) Uani 1.0 8 d . . . C13 C 0.83197(10) 0.12403(16) 0.63850(8) 0.0167(3) Uani 1.0 8 d . . . H1 H 0.9183(12) -0.266(2) 0.7089(10) 0.020(5) Uiso 1.0 8 d . . . H2 H 0.9354(13) -0.353(2) 0.7785(11) 0.024(5) Uiso 1.0 8 d . . . H3 H 0.9102(12) -0.2291(19) 0.8874(9) 0.015(5) Uiso 1.0 8 d . . . H4 H 1.0083(13) -0.179(2) 0.8756(10) 0.021(5) Uiso 1.0 8 d . . . H5 H 0.8690(13) -0.101(3) 0.9846(11) 0.023(5) Uiso 1.0 8 d . . . H6 H 0.8492(14) 0.112(3) 1.0396(11) 0.026(5) Uiso 1.0 8 d . . . H7 H 0.9064(14) 0.304(3) 0.9866(11) 0.029(6) Uiso 1.0 8 d . . . H8 H 0.9653(12) 0.282(2) 0.8786(10) 0.015(5) Uiso 1.0 8 d . . . H9 H 0.8030(13) -0.075(2) 0.8153(11) 0.023(5) Uiso 1.0 8 d . . . H10 H 0.7953(15) -0.217(3) 0.7760(11) 0.034(6) Uiso 1.0 8 d . . . H11 H 0.6845(14) -0.142(3) 0.6891(11) 0.029(6) Uiso 1.0 8 d . . . H12 H 0.6377(15) -0.004(3) 0.5923(12) 0.028(6) Uiso 1.0 8 d . . . H13 H 0.7380(13) 0.168(2) 0.5611(11) 0.022(5) Uiso 1.0 8 d . . . H14 H 0.8712(14) 0.192(3) 0.6279(11) 0.029(6) Uiso 1.0 8 d . . . H15 H 1.0372(17) 0.344(3) 0.7751(13) 0.051(8) Uiso 1.0 8 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cd1 0.01052(8) 0.01395(9) 0.01209(8) 0.0000 -0.00001(5) 0.0000 Cl1 0.02001(18) 0.01916(19) 0.01856(18) 0.00256(14) -0.00278(13) -0.00349(14) O1 0.0286(9) 0.0169(8) 0.0194(8) 0.0000 -0.0047(7) 0.0000 O2 0.0306(7) 0.0301(7) 0.0190(6) -0.0004(5) 0.0011(5) -0.0073(5) O3 0.0240(7) 0.0360(8) 0.0530(9) 0.0071(6) 0.0105(6) -0.0043(7) O4 0.0382(8) 0.0305(8) 0.0425(8) -0.0127(6) -0.0052(6) -0.0081(6) O5 0.0581(9) 0.0352(8) 0.0229(7) 0.0099(7) -0.0136(6) 0.0037(6) N1 0.0169(6) 0.0184(7) 0.0141(6) -0.0026(5) -0.0014(5) 0.0008(5) N2 0.0135(6) 0.0187(7) 0.0144(6) 0.0009(5) 0.0008(5) 0.0010(5) N3 0.0126(6) 0.0181(7) 0.0144(6) -0.0015(5) 0.0002(5) -0.0011(5) C1 0.0307(9) 0.0168(8) 0.0170(8) -0.0045(7) 0.0005(6) -0.0013(6) C2 0.0210(7) 0.0184(8) 0.0135(7) -0.0014(6) 0.0004(6) 0.0020(6) C3 0.0123(7) 0.0209(8) 0.0147(7) -0.0000(6) -0.0014(5) 0.0016(6) C4 0.0193(7) 0.0258(9) 0.0163(7) -0.0015(6) 0.0017(6) 0.0037(6) C5 0.0220(8) 0.0325(10) 0.0158(7) 0.0031(7) 0.0041(6) 0.0004(7) C6 0.0266(8) 0.0234(9) 0.0179(8) 0.0051(7) 0.0024(6) -0.0025(7) C7 0.0201(7) 0.0203(8) 0.0178(7) 0.0023(6) 0.0017(6) 0.0011(6) C8 0.0163(7) 0.0294(9) 0.0178(8) -0.0067(7) 0.0001(6) 0.0046(7) C9 0.0139(7) 0.0205(8) 0.0148(7) -0.0018(6) 0.0014(6) -0.0013(6) C10 0.0155(7) 0.0272(9) 0.0203(8) -0.0056(6) -0.0001(6) -0.0014(7) C11 0.0141(7) 0.0275(9) 0.0202(8) -0.0006(6) -0.0026(6) -0.0057(7) C12 0.0174(7) 0.0210(8) 0.0156(7) 0.0043(6) -0.0003(6) -0.0022(6) C13 0.0155(7) 0.0177(8) 0.0168(7) 0.0004(6) 0.0013(6) -0.0011(6) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2006)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Cd1 O1 2.3884(18) yes . . Cd1 N1 2.4637(13) yes . . Cd1 N1 2.4637(13) yes . 2_756 Cd1 N2 2.4890(13) yes . . Cd1 N2 2.4890(13) yes . 2_756 Cd1 N3 2.3568(12) yes . . Cd1 N3 2.3568(12) yes . 2_756 Cl1 O2 1.4537(13) yes . . Cl1 O3 1.4343(15) yes . . Cl1 O4 1.4307(15) yes . . Cl1 O5 1.4325(15) yes . . N1 C1 1.477(2) yes . . N1 C2 1.4767(18) yes . . N1 C8 1.475(2) yes . . N2 C3 1.347(2) yes . . N2 C7 1.345(2) yes . . N3 C9 1.344(2) yes . . N3 C13 1.342(2) yes . . C1 C1 1.517(3) yes . 2_756 C2 C3 1.507(3) yes . . C3 C4 1.390(3) yes . . C4 C5 1.387(3) yes . . C5 C6 1.382(3) yes . . C6 C7 1.386(3) yes . . C8 C9 1.509(3) yes . . C9 C10 1.394(2) yes . . C10 C11 1.382(3) yes . . C11 C12 1.390(3) yes . . C12 C13 1.380(2) yes . . O1 H15 0.88(3) no . . O1 H15 0.88(3) no . 2_756 C1 H1 0.958(19) no . . C1 H2 1.02(2) no . . C2 H3 0.993(19) no . . C2 H4 0.99(2) no . . C4 H5 0.96(3) no . . C5 H6 0.98(2) no . . C6 H7 0.95(3) no . . C7 H8 0.944(19) no . . C8 H9 0.97(2) no . . C8 H10 1.00(3) no . . C10 H11 0.93(3) no . . C11 H12 0.97(2) no . . C12 H13 0.95(2) no . . C13 H14 0.93(3) no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 O1 Cd1 N1 143.02(3) yes . . . O1 Cd1 N1 143.02(3) yes . . 2_756 O1 Cd1 N2 81.83(3) yes . . . O1 Cd1 N2 81.83(3) yes . . 2_756 O1 Cd1 N3 91.23(3) yes . . . O1 Cd1 N3 91.23(3) yes . . 2_756 N1 Cd1 N1 73.96(5) yes . . 2_756 N1 Cd1 N2 68.86(4) yes . . . N1 Cd1 N2 125.98(4) yes . . 2_756 N1 Cd1 N3 71.35(4) yes . . . N1 Cd1 N3 106.58(4) yes . . 2_756 N1 Cd1 N2 125.98(4) yes 2_756 . . N1 Cd1 N2 68.86(4) yes 2_756 . 2_756 N1 Cd1 N3 106.58(4) yes 2_756 . . N1 Cd1 N3 71.35(4) yes 2_756 . 2_756 N2 Cd1 N2 163.67(5) yes . . 2_756 N2 Cd1 N3 97.13(4) yes . . . N2 Cd1 N3 83.22(4) yes . . 2_756 N2 Cd1 N3 83.22(4) yes 2_756 . . N2 Cd1 N3 97.13(4) yes 2_756 . 2_756 N3 Cd1 N3 177.53(5) yes . . 2_756 O2 Cl1 O3 108.40(8) yes . . . O2 Cl1 O4 108.98(8) yes . . . O2 Cl1 O5 108.91(8) yes . . . O3 Cl1 O4 109.68(9) yes . . . O3 Cl1 O5 110.16(10) yes . . . O4 Cl1 O5 110.66(9) yes . . . Cd1 N1 C1 108.30(9) yes . . . Cd1 N1 C2 106.76(9) yes . . . Cd1 N1 C8 109.65(10) yes . . . C1 N1 C2 111.82(12) yes . . . C1 N1 C8 110.29(12) yes . . . C2 N1 C8 109.94(12) yes . . . Cd1 N2 C3 114.99(10) yes . . . Cd1 N2 C7 126.83(10) yes . . . C3 N2 C7 117.76(13) yes . . . Cd1 N3 C9 118.22(10) yes . . . Cd1 N3 C13 122.76(10) yes . . . C9 N3 C13 118.51(13) yes . . . N1 C1 C1 112.33(13) yes . . 2_756 N1 C2 C3 110.59(13) yes . . . N2 C3 C2 116.47(14) yes . . . N2 C3 C4 122.26(15) yes . . . C2 C3 C4 121.27(15) yes . . . C3 C4 C5 119.26(16) yes . . . C4 C5 C6 118.73(16) yes . . . C5 C6 C7 118.79(16) yes . . . N2 C7 C6 123.12(16) yes . . . N1 C8 C9 113.13(13) yes . . . N3 C9 C8 117.73(13) yes . . . N3 C9 C10 121.56(14) yes . . . C8 C9 C10 120.57(14) yes . . . C9 C10 C11 119.50(15) yes . . . C10 C11 C12 118.76(14) yes . . . C11 C12 C13 118.56(15) yes . . . N3 C13 C12 123.08(15) yes . . . Cd1 O1 H15 125.8(17) no . . . Cd1 O1 H15 125.8(17) no . . 2_756 H15 O1 H15 108(3) no . . 2_756 N1 C1 H1 106.9(12) no . . . N1 C1 H2 111.2(12) no . . . C1 C1 H1 110.8(12) no 2_756 . . C1 C1 H2 107.6(11) no 2_756 . . H1 C1 H2 107.9(16) no . . . N1 C2 H3 110.7(10) no . . . N1 C2 H4 110.1(12) no . . . C3 C2 H3 109.8(11) no . . . C3 C2 H4 107.7(12) no . . . H3 C2 H4 107.8(16) no . . . C3 C4 H5 119.6(13) no . . . C5 C4 H5 121.1(13) no . . . C4 C5 H6 121.7(13) no . . . C6 C5 H6 119.5(13) no . . . C5 C6 H7 121.6(13) no . . . C7 C6 H7 119.6(13) no . . . N2 C7 H8 115.9(12) no . . . C6 C7 H8 121.0(12) no . . . N1 C8 H9 109.3(12) no . . . N1 C8 H10 109.2(13) no . . . C9 C8 H9 105.8(12) no . . . C9 C8 H10 110.2(12) no . . . H9 C8 H10 109.0(18) no . . . C9 C10 H11 116.9(12) no . . . C11 C10 H11 123.6(12) no . . . C10 C11 H12 120.1(14) no . . . C12 C11 H12 121.2(14) no . . . C11 C12 H13 121.8(12) no . . . C13 C12 H13 119.6(12) no . . . N3 C13 H14 116.8(13) no . . . C12 C13 H14 120.1(13) no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O1 Cd1 N1 C1 165.75(3) no . . . . O1 Cd1 N1 C2 -73.69(8) no . . . . O1 Cd1 N1 C8 45.36(9) no . . . . O1 Cd1 N1 C1 165.75(3) no . . 2_756 2_756 O1 Cd1 N1 C2 -73.69(8) no . . 2_756 2_756 O1 Cd1 N1 C8 45.36(9) no . . 2_756 2_756 O1 Cd1 N2 C3 170.34(8) no . . . . O1 Cd1 N2 C7 -1.92(8) no . . . . O1 Cd1 N2 C3 170.34(8) no . . 2_756 2_756 O1 Cd1 N2 C7 -1.92(8) no . . 2_756 2_756 O1 Cd1 N3 C9 -142.53(8) no . . . . O1 Cd1 N3 C13 45.80(8) no . . . . O1 Cd1 N3 C9 -142.53(8) no . . 2_756 2_756 O1 Cd1 N3 C13 45.80(8) no . . 2_756 2_756 N1 Cd1 N1 C1 -14.25(6) no . . 2_756 2_756 N1 Cd1 N1 C2 106.31(7) no . . 2_756 2_756 N1 Cd1 N1 C8 -134.64(7) no . . 2_756 2_756 N1 Cd1 N1 C1 -14.25(6) no 2_756 . . . N1 Cd1 N1 C2 106.31(7) no 2_756 . . . N1 Cd1 N1 C8 -134.64(7) no 2_756 . . . N1 Cd1 N2 C3 13.31(7) no . . . . N1 Cd1 N2 C7 -158.95(10) no . . . . N2 Cd1 N1 C1 -154.30(8) no . . . . N2 Cd1 N1 C2 -33.74(6) no . . . . N2 Cd1 N1 C8 85.31(7) no . . . . N1 Cd1 N2 C3 -36.39(10) no . . 2_756 2_756 N1 Cd1 N2 C7 151.35(8) no . . 2_756 2_756 N2 Cd1 N1 C1 33.49(8) no 2_756 . . . N2 Cd1 N1 C2 154.05(6) no 2_756 . . . N2 Cd1 N1 C8 -86.89(8) no 2_756 . . . N1 Cd1 N3 C9 4.19(7) no . . . . N1 Cd1 N3 C13 -167.48(10) no . . . . N3 Cd1 N1 C1 99.97(7) no . . . . N3 Cd1 N1 C2 -139.47(8) no . . . . N3 Cd1 N1 C8 -20.41(6) no . . . . N1 Cd1 N3 C9 70.32(9) no . . 2_756 2_756 N1 Cd1 N3 C13 -101.35(9) no . . 2_756 2_756 N3 Cd1 N1 C1 -78.61(7) no 2_756 . . . N3 Cd1 N1 C2 41.95(8) no 2_756 . . . N3 Cd1 N1 C8 161.00(6) no 2_756 . . . N1 Cd1 N2 C3 -36.39(10) no 2_756 . . . N1 Cd1 N2 C7 151.35(8) no 2_756 . . . N2 Cd1 N1 C1 33.49(8) no . . 2_756 2_756 N2 Cd1 N1 C2 154.05(6) no . . 2_756 2_756 N2 Cd1 N1 C8 -86.89(8) no . . 2_756 2_756 N1 Cd1 N2 C3 13.31(7) no 2_756 . 2_756 2_756 N1 Cd1 N2 C7 -158.95(10) no 2_756 . 2_756 2_756 N2 Cd1 N1 C1 -154.30(8) no 2_756 . 2_756 2_756 N2 Cd1 N1 C2 -33.74(6) no 2_756 . 2_756 2_756 N2 Cd1 N1 C8 85.31(7) no 2_756 . 2_756 2_756 N1 Cd1 N3 C9 70.32(9) no 2_756 . . . N1 Cd1 N3 C13 -101.35(9) no 2_756 . . . N3 Cd1 N1 C1 -78.61(7) no . . 2_756 2_756 N3 Cd1 N1 C2 41.95(8) no . . 2_756 2_756 N3 Cd1 N1 C8 161.00(6) no . . 2_756 2_756 N1 Cd1 N3 C9 4.19(7) no 2_756 . 2_756 2_756 N1 Cd1 N3 C13 -167.48(10) no 2_756 . 2_756 2_756 N3 Cd1 N1 C1 99.97(7) no 2_756 . 2_756 2_756 N3 Cd1 N1 C2 -139.47(8) no 2_756 . 2_756 2_756 N3 Cd1 N1 C8 -20.41(6) no 2_756 . 2_756 2_756 N2 Cd1 N3 C9 -60.61(9) no . . . . N2 Cd1 N3 C13 127.72(9) no . . . . N3 Cd1 N2 C3 80.11(8) no . . . . N3 Cd1 N2 C7 -92.14(9) no . . . . N2 Cd1 N3 C9 135.84(9) no . . 2_756 2_756 N2 Cd1 N3 C13 -35.83(9) no . . 2_756 2_756 N3 Cd1 N2 C3 -97.43(8) no 2_756 . . . N3 Cd1 N2 C7 90.32(9) no 2_756 . . . N2 Cd1 N3 C9 135.84(9) no 2_756 . . . N2 Cd1 N3 C13 -35.83(9) no 2_756 . . . N3 Cd1 N2 C3 -97.43(8) no . . 2_756 2_756 N3 Cd1 N2 C7 90.32(9) no . . 2_756 2_756 N2 Cd1 N3 C9 -60.61(9) no 2_756 . 2_756 2_756 N2 Cd1 N3 C13 127.72(9) no 2_756 . 2_756 2_756 N3 Cd1 N2 C3 80.11(8) no 2_756 . 2_756 2_756 N3 Cd1 N2 C7 -92.14(9) no 2_756 . 2_756 2_756 Cd1 N1 C1 C1 41.79(12) no . . . 2_756 Cd1 N1 C2 C3 52.05(12) no . . . . Cd1 N1 C8 C9 34.01(14) no . . . . C1 N1 C2 C3 170.32(11) no . . . . C2 N1 C1 C1 -75.56(15) no . . . 2_756 C1 N1 C8 C9 -85.16(15) no . . . . C8 N1 C1 C1 161.78(11) no . . . 2_756 C2 N1 C8 C9 151.08(12) no . . . . C8 N1 C2 C3 -66.82(15) no . . . . Cd1 N2 C3 C2 10.32(14) no . . . . Cd1 N2 C3 C4 -170.36(8) no . . . . Cd1 N2 C7 C6 171.00(8) no . . . . C3 N2 C7 C6 -1.1(2) no . . . . C7 N2 C3 C2 -176.69(11) no . . . . C7 N2 C3 C4 2.64(19) no . . . . Cd1 N3 C9 C8 13.35(17) no . . . . Cd1 N3 C9 C10 -171.01(9) no . . . . Cd1 N3 C13 C12 172.13(9) no . . . . C9 N3 C13 C12 0.5(3) no . . . . C13 N3 C9 C8 -174.62(12) no . . . . C13 N3 C9 C10 1.0(2) no . . . . N1 C1 C1 N1 -59.20(16) no . . 2_756 2_756 N1 C2 C3 N2 -43.37(16) no . . . . N1 C2 C3 C4 137.29(12) no . . . . N2 C3 C4 C5 -1.5(3) no . . . . C2 C3 C4 C5 177.78(12) no . . . . C3 C4 C5 C6 -1.2(3) no . . . . C4 C5 C6 C7 2.7(3) no . . . . C5 C6 C7 N2 -1.6(3) no . . . . N1 C8 C9 N3 -33.05(19) no . . . . N1 C8 C9 C10 151.26(13) no . . . . N3 C9 C10 C11 -1.5(3) no . . . . C8 C9 C10 C11 173.98(13) no . . . . C9 C10 C11 C12 0.6(3) no . . . . C10 C11 C12 C13 0.9(3) no . . . . C11 C12 C13 N3 -1.4(3) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Cd1 C1 3.2459(17) no . 2_756 Cd1 C2 3.2169(16) no . 2_756 Cd1 C3 3.2930(16) no . 2_756 Cd1 C7 3.4668(17) no . 2_756 Cd1 C8 3.2692(17) no . 2_756 Cd1 C9 3.2182(16) no . 2_756 Cd1 C13 3.2830(15) no . 2_756 O1 C7 3.2247(17) no . . O1 C7 3.2247(17) no . 2_756 N2 C5 2.788(2) no . . N2 C8 3.323(2) no . . N2 C13 3.262(2) no . 2_756 N3 C1 3.573(2) no . . N3 C11 2.7792(19) no . . C1 C2 3.108(3) no . 2_756 C1 C9 3.189(3) no . . C3 C6 2.730(3) no . . C3 C8 2.945(3) no . . C4 C7 2.716(3) no . . C9 C12 2.737(3) no . . C10 C13 2.714(3) no . . O1 O2 2.7827(15) no . . O1 O2 2.7827(15) no . 2_756 O2 O1 2.7827(15) no . . O2 C1 3.456(2) no . 2_766 O2 C8 3.220(2) no . 5_555 O2 C9 3.492(2) no . 5_555 O2 C10 3.280(2) no . 5_555 O2 C13 3.274(2) no . 2_756 O3 C1 3.540(3) no . 1_565 O3 C1 3.552(3) no . 2_766 O3 C2 3.359(3) no . 1_565 O3 C7 3.516(3) no . . O3 C11 3.390(2) no . 6_656 O4 C1 3.504(2) no . 2_766 O4 C5 3.530(3) no . 3_767 O4 C5 3.536(2) no . 5_555 O4 C6 3.411(3) no . 3_767 O5 C11 3.450(2) no . 8_555 O5 C12 3.462(3) no . 2_756 O5 C12 3.254(2) no . 8_555 O5 C13 3.291(3) no . 2_756 C1 O2 3.456(2) no . 2_746 C1 O3 3.540(3) no . 1_545 C1 O3 3.552(3) no . 2_746 C1 O4 3.504(2) no . 2_746 C2 O3 3.359(3) no . 1_545 C3 C5 3.477(3) no . 3_757 C4 C4 3.540(3) no . 3_757 C4 C12 3.588(3) no . 4_555 C5 O4 3.530(3) no . 3_767 C5 O4 3.536(2) no . 5_445 C5 C3 3.477(3) no . 3_757 C5 C12 3.584(3) no . 4_555 C6 O4 3.411(3) no . 3_767 C7 O3 3.516(3) no . . C7 C10 3.571(3) no . 6_656 C8 O2 3.220(2) no . 5_445 C9 O2 3.492(2) no . 5_445 C10 O2 3.280(2) no . 5_445 C10 C7 3.571(3) no . 6_646 C11 O3 3.390(2) no . 6_646 C11 O5 3.450(2) no . 8_454 C12 O5 3.462(3) no . 2_756 C12 O5 3.254(2) no . 8_454 C12 C4 3.588(3) no . 4_554 C12 C5 3.584(3) no . 4_554 C13 O2 3.274(2) no . 2_756 C13 O5 3.291(3) no . 2_756 Cd1 H1 3.458(19) no . . Cd1 H1 3.458(19) no . 2_756 Cd1 H4 3.33(2) no . . Cd1 H4 3.33(2) no . 2_756 Cd1 H8 3.450(19) no . . Cd1 H8 3.450(19) no . 2_756 Cd1 H9 3.56(2) no . . Cd1 H9 3.56(2) no . 2_756 Cd1 H14 3.26(2) no . . Cd1 H14 3.26(2) no . 2_756 O1 H8 2.580(19) no . . O1 H8 2.580(19) no . 2_756 O1 H14 3.10(2) no . . O1 H14 3.10(2) no . 2_756 N1 H1 2.702(19) no . 2_756 N1 H2 3.34(2) no . 2_756 N1 H4 3.48(2) no . 2_756 N2 H3 3.238(19) no . . N2 H4 2.76(2) no . . N2 H5 3.25(2) no . . N2 H7 3.24(3) no . . N2 H9 2.94(2) no . . N2 H14 2.83(3) no . 2_756 N2 H15 3.43(3) no . . N3 H1 3.25(2) no . . N3 H4 3.38(2) no . 2_756 N3 H9 2.81(2) no . . N3 H10 3.24(3) no . . N3 H11 3.20(2) no . . N3 H13 3.240(19) no . . N3 H15 3.40(3) no . 2_756 C1 H3 2.726(18) no . . C1 H3 3.591(19) no . 2_756 C1 H4 2.598(19) no . . C1 H4 2.76(2) no . 2_756 C1 H9 3.23(2) no . . C1 H10 2.47(3) no . . C2 H1 3.230(19) no . . C2 H1 2.84(2) no . 2_756 C2 H2 2.58(2) no . . C2 H5 2.69(2) no . . C2 H9 2.44(2) no . . C2 H10 2.82(2) no . . C3 H6 3.29(2) no . . C3 H8 3.14(2) no . . C3 H9 2.485(19) no . . C3 H10 3.59(3) no . . C4 H3 2.592(19) no . . C4 H4 3.03(2) no . . C4 H7 3.25(3) no . . C4 H9 3.12(2) no . . C5 H8 3.243(19) no . . C6 H5 3.26(3) no . . C7 H6 3.27(2) no . . C7 H14 2.88(3) no . 2_756 C7 H15 3.21(3) no . . C8 H1 2.44(2) no . . C8 H2 2.79(2) no . . C8 H3 2.598(18) no . . C8 H4 3.274(19) no . . C8 H11 2.63(2) no . . C9 H1 2.801(19) no . . C9 H12 3.27(2) no . . C9 H14 3.14(3) no . . C10 H9 2.91(2) no . . C10 H10 2.63(3) no . . C10 H13 3.26(2) no . . C11 H14 3.23(3) no . . C12 H11 3.25(3) no . . C13 H8 3.488(19) no . 2_756 C13 H12 3.26(3) no . . C13 H15 3.31(3) no . 2_756 H1 H1 2.83(3) no . 2_756 H1 H2 2.37(3) no . 2_756 H1 H3 3.48(3) no . . H1 H3 3.33(3) no . 2_756 H1 H4 3.51(3) no . . H1 H4 2.22(3) no . 2_756 H1 H9 3.38(3) no . . H1 H10 2.40(3) no . . H2 H2 2.32(3) no . 2_756 H2 H3 2.49(3) no . . H2 H4 2.72(3) no . . H2 H9 3.52(3) no . . H2 H10 2.51(3) no . . H3 H5 2.39(3) no . . H3 H9 2.57(3) no . . H3 H10 2.66(3) no . . H4 H5 3.19(3) no . . H4 H9 3.40(3) no . . H5 H6 2.40(3) no . . H5 H9 3.35(3) no . . H6 H7 2.36(3) no . . H7 H8 2.34(3) no . . H8 H14 2.65(3) no . 2_756 H8 H15 2.43(4) no . . H8 H15 3.03(3) no . 2_756 H9 H11 2.99(3) no . . H10 H11 2.40(3) no . . H11 H12 2.38(3) no . . H12 H13 2.39(3) no . . H13 H14 2.32(3) no . . H14 H15 2.70(4) no . 2_756 Cl1 H1 3.038(19) no . 2_766 Cl1 H4 3.60(2) no . 1_565 Cl1 H7 3.09(3) no . 3_767 Cl1 H8 3.225(19) no . . Cl1 H9 3.31(2) no . 5_555 Cl1 H14 3.12(2) no . 2_756 Cl1 H15 2.96(3) no . . O1 H11 3.18(2) no . 5_555 O1 H11 3.18(2) no . 6_656 O2 H1 3.06(2) no . 2_766 O2 H2 2.97(2) no . 2_766 O2 H8 3.203(19) no . . O2 H9 2.64(2) no . 5_555 O2 H10 3.15(3) no . 5_555 O2 H11 2.92(2) no . 5_555 O2 H14 2.64(2) no . 2_756 O2 H15 1.91(3) no . . O2 H15 3.21(3) no . 2_756 O3 H1 3.00(2) no . 2_766 O3 H2 2.84(2) no . 1_565 O3 H3 2.961(19) no . 1_565 O3 H4 2.89(2) no . 1_565 O3 H7 3.50(3) no . . O3 H7 2.86(2) no . 3_767 O3 H8 2.710(19) no . . O3 H12 2.59(3) no . 6_656 O3 H15 3.04(3) no . . O4 H1 2.614(19) no . 2_766 O4 H4 3.17(2) no . 1_565 O4 H6 2.93(2) no . 3_767 O4 H7 2.73(3) no . 3_767 O4 H9 3.27(2) no . 5_555 O5 H5 3.38(3) no . 3_757 O5 H5 3.32(2) no . 5_555 O5 H7 3.28(3) no . 3_767 O5 H8 3.267(18) no . . O5 H9 3.53(2) no . 5_555 O5 H12 3.01(3) no . 8_555 O5 H13 2.94(2) no . 2_756 O5 H13 2.621(19) no . 8_555 O5 H14 2.60(2) no . 2_756 N2 H11 3.55(2) no . 6_656 N3 H6 3.36(2) no . 4_554 N3 H10 3.37(3) no . 6_656 C2 H6 3.51(2) no . 3_757 C3 H6 3.57(2) no . 3_757 C4 H13 3.40(2) no . 4_555 C5 H4 2.990(19) no . 3_757 C6 H4 3.251(19) no . 3_757 C6 H11 3.49(2) no . 6_656 C6 H12 3.04(3) no . 6_656 C7 H5 3.578(19) no . 3_757 C7 H11 2.95(2) no . 6_656 C7 H12 3.15(3) no . 6_656 C9 H6 3.52(2) no . 4_554 C10 H2 3.36(2) no . 6_656 C10 H6 3.42(2) no . 4_554 C10 H8 3.243(18) no . 6_646 C10 H15 3.59(3) no . 5_445 C11 H2 3.20(2) no . 6_656 C11 H3 3.031(19) no . 6_656 C11 H6 3.14(2) no . 4_554 C11 H7 3.19(2) no . 6_646 C11 H8 3.313(19) no . 6_646 C11 H10 3.39(3) no . 6_656 C12 H3 2.949(18) no . 6_656 C12 H5 2.96(2) no . 4_554 C12 H6 2.95(2) no . 4_554 C12 H10 3.07(3) no . 6_656 C13 H5 3.08(2) no . 4_554 C13 H6 3.05(2) no . 4_554 C13 H10 3.07(3) no . 6_656 H1 Cl1 3.038(19) no . 2_746 H1 O2 3.06(2) no . 2_746 H1 O3 3.00(2) no . 2_746 H1 O4 2.614(19) no . 2_746 H2 O2 2.97(2) no . 2_746 H2 O3 2.84(2) no . 1_545 H2 C10 3.36(2) no . 6_646 H2 C11 3.20(2) no . 6_646 H2 H11 3.49(3) no . 6_646 H2 H12 3.18(3) no . 6_646 H2 H15 3.39(4) no . 1_545 H2 H15 3.23(4) no . 2_746 H3 O3 2.961(19) no . 1_545 H3 C11 3.031(19) no . 6_646 H3 C12 2.949(18) no . 6_646 H3 H12 2.86(3) no . 6_646 H3 H13 2.72(3) no . 6_646 H4 Cl1 3.60(2) no . 1_545 H4 O3 2.89(2) no . 1_545 H4 O4 3.17(2) no . 1_545 H4 C5 2.990(19) no . 3_757 H4 C6 3.251(19) no . 3_757 H4 H6 2.69(3) no . 3_757 H4 H7 3.12(3) no . 3_757 H5 O5 3.38(3) no . 3_757 H5 O5 3.32(2) no . 5_445 H5 C7 3.578(19) no . 3_757 H5 C12 2.96(2) no . 4_555 H5 C13 3.08(2) no . 4_555 H5 H13 2.65(3) no . 4_555 H5 H13 2.91(3) no . 6_646 H5 H14 2.91(3) no . 4_555 H6 O4 2.93(2) no . 3_767 H6 N3 3.36(2) no . 4_555 H6 C2 3.51(2) no . 3_757 H6 C3 3.57(2) no . 3_757 H6 C9 3.52(2) no . 4_555 H6 C10 3.42(2) no . 4_555 H6 C11 3.14(2) no . 4_555 H6 C12 2.95(2) no . 4_555 H6 C13 3.05(2) no . 4_555 H6 H4 2.69(3) no . 3_757 H6 H12 3.60(3) no . 4_555 H6 H13 3.29(3) no . 4_555 H6 H14 3.47(3) no . 4_555 H7 Cl1 3.09(3) no . 3_767 H7 O3 3.50(3) no . . H7 O3 2.86(2) no . 3_767 H7 O4 2.73(3) no . 3_767 H7 O5 3.28(3) no . 3_767 H7 C11 3.19(2) no . 6_656 H7 H4 3.12(3) no . 3_757 H7 H12 2.50(3) no . 6_656 H8 Cl1 3.225(19) no . . H8 O2 3.203(19) no . . H8 O3 2.710(19) no . . H8 O5 3.267(18) no . . H8 C10 3.243(18) no . 6_656 H8 C11 3.313(19) no . 6_656 H8 H11 2.64(3) no . 6_656 H8 H12 2.72(3) no . 6_656 H9 Cl1 3.31(2) no . 5_445 H9 O2 2.64(2) no . 5_445 H9 O4 3.27(2) no . 5_445 H9 O5 3.53(2) no . 5_445 H9 H13 3.59(3) no . 6_646 H10 O2 3.15(3) no . 5_445 H10 N3 3.37(3) no . 6_646 H10 C11 3.39(3) no . 6_646 H10 C12 3.07(3) no . 6_646 H10 C13 3.07(3) no . 6_646 H10 H13 3.42(3) no . 6_646 H10 H14 3.37(4) no . 6_646 H11 O1 3.18(2) no . 5_445 H11 O2 2.92(2) no . 5_445 H11 N2 3.55(2) no . 6_646 H11 C6 3.49(2) no . 6_646 H11 C7 2.95(2) no . 6_646 H11 H2 3.49(3) no . 6_656 H11 H8 2.64(3) no . 6_646 H11 H15 2.89(4) no . 5_445 H11 H15 3.48(4) no . 6_646 H12 O3 2.59(3) no . 6_646 H12 O5 3.01(3) no . 8_454 H12 C6 3.04(3) no . 6_646 H12 C7 3.15(3) no . 6_646 H12 H2 3.18(3) no . 6_656 H12 H3 2.86(3) no . 6_656 H12 H6 3.60(3) no . 4_554 H12 H7 2.50(3) no . 6_646 H12 H8 2.72(3) no . 6_646 H13 O5 2.94(2) no . 2_756 H13 O5 2.621(19) no . 8_454 H13 C4 3.40(2) no . 4_554 H13 H3 2.72(3) no . 6_656 H13 H5 2.65(3) no . 4_554 H13 H5 2.91(3) no . 6_656 H13 H6 3.29(3) no . 4_554 H13 H9 3.59(3) no . 6_656 H13 H10 3.42(3) no . 6_656 H13 H13 2.92(3) no . 7_656 H14 Cl1 3.12(2) no . 2_756 H14 O2 2.64(2) no . 2_756 H14 O5 2.60(2) no . 2_756 H14 H5 2.91(3) no . 4_554 H14 H6 3.47(3) no . 4_554 H14 H10 3.37(4) no . 6_656 H15 Cl1 2.96(3) no . . H15 O2 1.91(3) no . . H15 O2 3.21(3) no . 2_756 H15 O3 3.04(3) no . . H15 C10 3.59(3) no . 5_555 H15 H2 3.39(4) no . 1_565 H15 H2 3.23(4) no . 2_766 H15 H11 2.89(4) no . 5_555 H15 H11 3.48(4) no . 6_656 #============================================================================== loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_angle_DHA _geom_hbond_publ_flag O1 H15 O2 . . . 2.7827(15) 0.880 1.91(3) 172(3) no O1 H15 O2 . 2_756 2_756 2.7827(15) 0.880 1.91(3) 172(3) no #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 896814'