# 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_6-MeOTQTACN-120113 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C40 H46 N6 O4' _chemical_formula_moiety 'C40 H46 N6 O4' _chemical_formula_weight 674.84 _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 10.2570(18) _cell_length_b 13.830(3) _cell_length_c 13.985(3) _cell_angle_alpha 68.153(7) _cell_angle_beta 71.191(7) _cell_angle_gamma 80.492(9) _cell_volume 1740.8(6) _cell_formula_units_Z 2 _cell_measurement_reflns_used 3817 _cell_measurement_theta_min 3.01 _cell_measurement_theta_max 27.46 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description unknown _exptl_crystal_colour colorless _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.287 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 720.00 _exptl_absorpt_coefficient_mu 0.085 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.854 _exptl_absorpt_correction_T_max 0.992 #============================================================================== # 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 13703 _diffrn_reflns_av_R_equivalents 0.0215 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_max 0.950 _diffrn_measured_fraction_theta_full 0.950 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _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 7595 _reflns_number_gt 5396 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0744 _refine_ls_wR_factor_ref 0.2269 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment refxyz _refine_ls_number_reflns 7595 _refine_ls_number_parameters 619 _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1158P)^2^+0.7819P] 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 1.000 _refine_diff_density_min -0.530 _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) ; 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 O1 O 0.86421(19) 0.91840(14) 0.51851(15) 0.0398(5) Uani 1.0 2 d . . . O2 O -0.3240(2) 0.0348(2) 0.94209(17) 0.0631(7) Uani 1.0 2 d . . . O3 O 1.2202(4) 0.43707(17) -0.21961(17) 0.0686(8) Uani 1.0 2 d . . . O4 O 0.4670(10) 0.3262(8) 0.0512(6) 0.264(5) Uani 1.0 2 d . . . N1 N 0.7352(2) 0.30213(15) 0.54568(16) 0.0319(5) Uani 1.0 2 d . . . N2 N 0.5497(2) 0.10493(17) 0.66600(17) 0.0354(5) Uani 1.0 2 d . . . N3 N 0.6009(3) 0.24295(17) 0.40865(17) 0.0377(5) Uani 1.0 2 d . . . N4 N 0.7677(2) 0.49940(16) 0.64991(16) 0.0337(5) Uani 1.0 2 d . . . N5 N 0.2454(3) -0.02281(16) 0.81636(16) 0.0354(5) Uani 1.0 2 d . . . N6 N 0.7406(3) 0.33506(18) 0.11477(18) 0.0460(6) Uani 1.0 2 d . . . C1 C 0.7739(3) 0.19204(19) 0.5606(2) 0.0329(6) Uani 1.0 2 d . . . C2 C 0.6937(3) 0.1097(2) 0.6616(2) 0.0352(6) Uani 1.0 2 d . . . C3 C 0.5354(3) 0.0811(2) 0.5759(3) 0.0375(6) Uani 1.0 2 d . . . C4 C 0.4922(3) 0.1731(3) 0.4870(3) 0.0397(6) Uani 1.0 2 d . . . C5 C 0.5859(3) 0.3441(2) 0.4239(2) 0.0382(6) Uani 1.0 2 d . . . C6 C 0.5979(3) 0.3382(2) 0.5316(2) 0.0340(6) Uani 1.0 2 d . . . C7 C 0.7607(3) 0.3372(2) 0.6238(2) 0.0351(6) Uani 1.0 2 d . . . C8 C 0.7877(3) 0.45253(19) 0.57922(19) 0.0329(6) Uani 1.0 2 d . . . C9 C 0.8353(3) 0.5046(2) 0.4668(2) 0.0367(6) Uani 1.0 2 d . . . C10 C 0.8605(3) 0.6075(2) 0.4292(2) 0.0373(6) Uani 1.0 2 d . . . C11 C 0.8657(3) 0.76875(19) 0.4662(2) 0.0326(6) Uani 1.0 2 d . . . C12 C 0.8446(3) 0.81562(19) 0.5413(2) 0.0335(6) Uani 1.0 2 d . . . C13 C 0.7970(3) 0.7578(2) 0.6519(2) 0.0396(6) Uani 1.0 2 d . . . C14 C 0.7719(3) 0.6549(3) 0.6864(2) 0.0387(6) Uani 1.0 2 d . . . C15 C 0.7949(3) 0.60275(19) 0.61193(19) 0.0328(6) Uani 1.0 2 d . . . C16 C 0.8419(3) 0.66119(19) 0.50101(19) 0.0319(5) Uani 1.0 2 d . . . C17 C 0.8965(3) 0.9838(3) 0.4082(3) 0.0406(6) Uani 1.0 2 d . . . C18 C 0.4785(3) 0.0297(3) 0.7692(3) 0.0406(6) Uani 1.0 2 d . . . C19 C 0.3250(3) 0.05237(19) 0.79652(19) 0.0344(6) Uani 1.0 2 d . . . C20 C 0.2722(3) 0.1513(2) 0.8034(2) 0.0386(6) Uani 1.0 2 d . . . C21 C 0.1337(3) 0.1715(2) 0.8334(3) 0.0395(6) Uani 1.0 2 d . . . C22 C -0.1017(3) 0.1092(3) 0.8876(2) 0.0425(7) Uani 1.0 2 d . . . C23 C -0.1826(3) 0.0303(3) 0.9085(2) 0.0447(7) Uani 1.0 2 d . . . C24 C -0.1217(3) -0.0657(3) 0.8977(3) 0.0473(7) Uani 1.0 2 d . . . C25 C 0.0183(3) -0.0819(3) 0.8676(3) 0.0422(7) Uani 1.0 2 d . . . C26 C 0.1052(3) -0.00230(19) 0.84586(18) 0.0332(6) Uani 1.0 2 d . . . C27 C 0.0437(3) 0.09380(19) 0.85578(18) 0.0340(6) Uani 1.0 2 d . . . C28 C -0.3900(4) 0.1288(4) 0.9590(3) 0.0716(12) Uani 1.0 2 d . . . C29 C 0.6082(4) 0.2583(3) 0.2979(3) 0.0458(7) Uani 1.0 2 d . . . C30 C 0.7427(3) 0.3000(2) 0.2162(2) 0.0403(6) Uani 1.0 2 d . . . C31 C 0.8628(3) 0.2955(2) 0.2455(2) 0.0392(6) Uani 1.0 2 d . . . C32 C 0.9842(4) 0.3245(2) 0.1672(2) 0.0403(6) Uani 1.0 2 d . . . C33 C 1.1118(4) 0.3834(2) -0.0277(3) 0.0489(8) Uani 1.0 2 d . . . C34 C 1.1064(4) 0.4156(2) -0.1315(3) 0.0564(9) Uani 1.0 2 d . . . C35 C 0.9799(5) 0.4275(3) -0.1544(3) 0.0590(10) Uani 1.0 2 d . . . C36 C 0.8608(5) 0.4023(3) -0.0746(3) 0.0547(9) Uani 1.0 2 d . . . C37 C 0.8613(4) 0.3640(2) 0.0352(2) 0.0455(7) Uani 1.0 2 d . . . C38 C 0.9873(4) 0.35779(19) 0.0575(2) 0.0410(7) Uani 1.0 2 d . . . C39 C 1.3514(6) 0.4207(3) -0.1998(3) 0.0734(13) Uani 1.0 2 d . . . C40 C 0.4929(10) 0.4400(9) 0.0513(7) 0.199(5) Uani 1.0 2 d . . . H1 H 0.771(3) 0.1766(19) 0.497(2) 0.025(6) Uiso 1.0 2 d . . . H2 H 0.874(3) 0.184(2) 0.559(3) 0.033(7) Uiso 1.0 2 d . . . H3 H 0.686(3) 0.128(3) 0.728(3) 0.041(8) Uiso 1.0 2 d . . . H4 H 0.743(3) 0.040(3) 0.663(3) 0.045(8) Uiso 1.0 2 d . . . H5 H 0.464(3) 0.032(3) 0.604(3) 0.034(7) Uiso 1.0 2 d . . . H6 H 0.627(3) 0.046(2) 0.542(3) 0.031(7) Uiso 1.0 2 d . . . H7 H 0.412(3) 0.217(3) 0.525(3) 0.038(8) Uiso 1.0 2 d . . . H8 H 0.453(3) 0.144(3) 0.447(3) 0.049(9) Uiso 1.0 2 d . . . H9 H 0.494(4) 0.380(3) 0.419(3) 0.045(8) Uiso 1.0 2 d . . . H10 H 0.660(3) 0.392(3) 0.366(3) 0.036(7) Uiso 1.0 2 d . . . H11 H 0.580(3) 0.410(3) 0.530(2) 0.028(7) Uiso 1.0 2 d . . . H12 H 0.526(4) 0.298(3) 0.590(3) 0.047(8) Uiso 1.0 2 d . . . H13 H 0.684(3) 0.327(3) 0.690(3) 0.039(8) Uiso 1.0 2 d . . . H14 H 0.848(3) 0.296(3) 0.642(3) 0.041(8) Uiso 1.0 2 d . . . H15 H 0.853(3) 0.462(3) 0.417(3) 0.052(9) Uiso 1.0 2 d . . . H16 H 0.893(3) 0.648(3) 0.351(3) 0.038(8) Uiso 1.0 2 d . . . H17 H 0.896(3) 0.809(3) 0.386(3) 0.046(8) Uiso 1.0 2 d . . . H18 H 0.783(3) 0.795(3) 0.701(3) 0.041(8) Uiso 1.0 2 d . . . H19 H 0.745(4) 0.621(3) 0.755(3) 0.053(9) Uiso 1.0 2 d . . . H20 H 0.982(4) 0.959(3) 0.360(3) 0.048(9) Uiso 1.0 2 d . . . H21 H 0.822(4) 0.985(3) 0.374(3) 0.050(9) Uiso 1.0 2 d . . . H22 H 0.903(4) 1.056(3) 0.410(3) 0.055(9) Uiso 1.0 2 d . . . H23 H 0.507(3) 0.038(3) 0.822(3) 0.040(8) Uiso 1.0 2 d . . . H24 H 0.501(3) -0.048(3) 0.770(3) 0.046(9) Uiso 1.0 2 d . . . H25 H 0.336(3) 0.200(3) 0.787(3) 0.042(8) Uiso 1.0 2 d . . . H26 H 0.092(4) 0.236(3) 0.843(3) 0.051(9) Uiso 1.0 2 d . . . H27 H -0.149(4) 0.171(3) 0.899(3) 0.052(9) Uiso 1.0 2 d . . . H28 H -0.186(4) -0.126(3) 0.912(3) 0.065(10) Uiso 1.0 2 d . . . H29 H 0.063(4) -0.143(4) 0.859(4) 0.074(12) Uiso 1.0 2 d . . . H30 H -0.353(4) 0.146(4) 1.015(4) 0.079(13) Uiso 1.0 2 d . . . H31 H -0.362(5) 0.193(4) 0.890(4) 0.095(14) Uiso 1.0 2 d . . . H32 H -0.490(5) 0.122(4) 0.987(4) 0.083(13) Uiso 1.0 2 d . . . H33 H 0.603(4) 0.187(3) 0.293(3) 0.050(9) Uiso 1.0 2 d . . . H34 H 0.529(3) 0.303(3) 0.271(3) 0.043(8) Uiso 1.0 2 d . . . H35 H 0.858(3) 0.272(3) 0.323(3) 0.050(9) Uiso 1.0 2 d . . . H36 H 1.074(4) 0.319(3) 0.185(3) 0.052(9) Uiso 1.0 2 d . . . H37 H 1.196(4) 0.373(3) -0.011(3) 0.051(10) Uiso 1.0 2 d . . . H38 H 0.981(4) 0.457(3) -0.230(3) 0.065(11) Uiso 1.0 2 d . . . H39 H 0.767(4) 0.411(3) -0.088(3) 0.067(11) Uiso 1.0 2 d . . . H40 H 1.362(4) 0.473(3) -0.167(3) 0.071(11) Uiso 1.0 2 d . . . H41 H 1.421(4) 0.438(3) -0.269(4) 0.068(11) Uiso 1.0 2 d . . . H42 H 1.370(4) 0.342(3) -0.149(3) 0.067(11) 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 O1 0.0488(11) 0.0353(10) 0.0389(10) -0.0041(8) -0.0152(8) -0.0135(8) O2 0.0343(12) 0.0934(19) 0.0437(12) -0.0168(12) -0.0087(9) 0.0001(12) O3 0.111(3) 0.0421(12) 0.0313(11) -0.0106(13) 0.0074(12) -0.0095(9) O4 0.351(12) 0.331(12) 0.178(7) 0.067(9) -0.168(8) -0.117(8) N1 0.0309(11) 0.0315(11) 0.0339(11) -0.0037(8) -0.0089(8) -0.0114(9) N2 0.0300(11) 0.0381(11) 0.0330(11) -0.0102(9) -0.0059(9) -0.0057(9) N3 0.0368(12) 0.0423(12) 0.0366(12) -0.0050(10) -0.0125(9) -0.0134(10) N4 0.0351(12) 0.0353(11) 0.0311(10) -0.0050(9) -0.0101(9) -0.0097(9) N5 0.0374(12) 0.0338(11) 0.0313(11) -0.0105(9) -0.0049(9) -0.0075(9) N6 0.0651(16) 0.0411(13) 0.0346(12) 0.0048(12) -0.0221(11) -0.0126(10) C1 0.0305(14) 0.0342(13) 0.0333(13) -0.0060(10) -0.0068(10) -0.0109(10) C2 0.0297(13) 0.0348(13) 0.0385(14) -0.0052(11) -0.0094(10) -0.0084(11) C3 0.0343(14) 0.0372(14) 0.0415(14) -0.0077(11) -0.0079(11) -0.0140(11) C4 0.0325(14) 0.0462(15) 0.0451(15) -0.0050(12) -0.0123(11) -0.0185(12) C5 0.0383(15) 0.0382(14) 0.0381(14) -0.0026(12) -0.0134(11) -0.0107(11) C6 0.0305(13) 0.0336(13) 0.0374(13) -0.0021(10) -0.0072(10) -0.0135(11) C7 0.0373(14) 0.0378(14) 0.0303(12) -0.0068(11) -0.0096(11) -0.0099(10) C8 0.0306(13) 0.0370(13) 0.0309(12) -0.0069(10) -0.0078(10) -0.0101(10) C9 0.0425(15) 0.0389(14) 0.0300(12) -0.0089(11) -0.0072(11) -0.0129(11) C10 0.0403(15) 0.0402(14) 0.0297(13) -0.0096(11) -0.0051(10) -0.0111(11) C11 0.0288(13) 0.0365(13) 0.0317(12) -0.0059(10) -0.0075(10) -0.0099(10) C12 0.0320(13) 0.0346(13) 0.0370(13) -0.0028(10) -0.0130(10) -0.0125(10) C13 0.0492(16) 0.0406(14) 0.0355(14) -0.0013(12) -0.0168(12) -0.0165(11) C14 0.0474(16) 0.0413(14) 0.0292(13) -0.0059(12) -0.0123(11) -0.0115(11) C15 0.0337(13) 0.0357(13) 0.0310(12) -0.0055(10) -0.0108(10) -0.0108(10) C16 0.0266(12) 0.0386(13) 0.0312(12) -0.0032(10) -0.0078(9) -0.0124(10) C17 0.0453(17) 0.0364(14) 0.0395(14) -0.0033(12) -0.0137(12) -0.0103(11) C18 0.0362(15) 0.0384(14) 0.0385(14) -0.0088(12) -0.0068(11) -0.0037(11) C19 0.0326(13) 0.0364(13) 0.0286(12) -0.0090(11) -0.0042(10) -0.0058(10) C20 0.0399(15) 0.0348(13) 0.0396(14) -0.0138(12) -0.0050(11) -0.0113(11) C21 0.0464(16) 0.0318(13) 0.0383(14) -0.0053(12) -0.0076(11) -0.0122(11) C22 0.0387(15) 0.0500(17) 0.0319(13) -0.0018(13) -0.0090(11) -0.0076(12) C23 0.0333(14) 0.0623(18) 0.0296(13) -0.0128(13) -0.0083(11) -0.0021(12) C24 0.0457(17) 0.0599(18) 0.0357(14) -0.0242(14) -0.0085(12) -0.0092(13) C25 0.0487(17) 0.0416(15) 0.0372(14) -0.0179(13) -0.0083(12) -0.0115(12) C26 0.0354(14) 0.0362(13) 0.0261(11) -0.0112(10) -0.0058(10) -0.0071(10) C27 0.0365(14) 0.0370(13) 0.0259(12) -0.0065(11) -0.0073(10) -0.0073(10) C28 0.0377(19) 0.090(3) 0.052(2) 0.0011(19) -0.0047(15) 0.006(2) C29 0.0495(18) 0.0525(17) 0.0412(15) -0.0039(14) -0.0198(13) -0.0162(13) C30 0.0535(17) 0.0361(13) 0.0346(13) 0.0006(12) -0.0179(12) -0.0126(11) C31 0.0527(17) 0.0372(13) 0.0289(12) -0.0070(12) -0.0124(11) -0.0100(10) C32 0.0542(17) 0.0338(13) 0.0332(13) -0.0080(12) -0.0115(12) -0.0102(11) C33 0.079(3) 0.0278(13) 0.0335(14) -0.0084(14) -0.0059(14) -0.0097(11) C34 0.099(3) 0.0289(14) 0.0301(14) -0.0050(15) -0.0017(15) -0.0106(11) C35 0.108(3) 0.0347(15) 0.0286(14) 0.0056(16) -0.0183(16) -0.0093(12) C36 0.090(3) 0.0399(16) 0.0356(15) 0.0124(16) -0.0253(16) -0.0151(12) C37 0.074(2) 0.0303(13) 0.0314(13) 0.0034(13) -0.0167(13) -0.0108(11) C38 0.0644(18) 0.0254(12) 0.0306(13) -0.0046(12) -0.0101(12) -0.0086(10) C39 0.103(4) 0.046(2) 0.0436(19) -0.005(2) 0.013(2) -0.0119(16) C40 0.176(8) 0.214(11) 0.135(7) -0.020(8) 0.065(6) -0.070(7) #============================================================================== _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 O1 C12 1.371(4) yes . . O1 C17 1.428(3) yes . . O2 C23 1.372(4) yes . . O2 C28 1.429(6) yes . . O3 C34 1.372(4) yes . . O3 C39 1.425(7) yes . . O4 C40 1.639(17) yes . . N1 C1 1.462(4) yes . . N1 C6 1.465(4) yes . . N1 C7 1.455(5) yes . . N2 C2 1.470(4) yes . . N2 C3 1.470(5) yes . . N2 C18 1.467(3) yes . . N3 C4 1.469(4) yes . . N3 C5 1.468(5) yes . . N3 C29 1.462(5) yes . . N4 C8 1.320(4) yes . . N4 C15 1.369(4) yes . . N5 C19 1.320(4) yes . . N5 C26 1.375(4) yes . . N6 C30 1.323(4) yes . . N6 C37 1.369(4) yes . . C1 C2 1.527(3) yes . . C3 C4 1.533(4) yes . . C5 C6 1.523(5) yes . . C7 C8 1.517(4) yes . . C8 C9 1.417(4) yes . . C9 C10 1.360(4) yes . . C10 C16 1.407(5) yes . . C11 C12 1.372(5) yes . . C11 C16 1.419(4) yes . . C12 C13 1.412(4) yes . . C13 C14 1.361(5) yes . . C14 C15 1.416(5) yes . . C15 C16 1.416(3) yes . . C18 C19 1.504(4) yes . . C19 C20 1.412(4) yes . . C20 C21 1.358(4) yes . . C21 C27 1.412(5) yes . . C22 C23 1.368(5) yes . . C22 C27 1.416(4) yes . . C23 C24 1.411(5) yes . . C24 C25 1.365(5) yes . . C25 C26 1.414(5) yes . . C26 C27 1.410(4) yes . . C29 C30 1.516(4) yes . . C30 C31 1.404(5) yes . . C31 C32 1.367(4) yes . . C32 C38 1.419(4) yes . . C33 C34 1.367(5) yes . . C33 C38 1.425(4) yes . . C34 C35 1.404(7) yes . . C35 C36 1.353(5) yes . . C36 C37 1.428(5) yes . . C37 C38 1.406(6) yes . . C40 C40 1.735(13) yes . 2_665 C1 H1 1.00(4) no . . C1 H2 1.01(3) no . . C2 H3 1.03(4) no . . C2 H4 1.01(4) no . . C3 H5 0.97(3) no . . C3 H6 1.03(3) no . . C4 H7 1.07(3) no . . C4 H8 1.01(5) no . . C5 H9 1.00(4) no . . C5 H10 1.02(3) no . . C6 H11 0.97(3) no . . C6 H12 0.96(3) no . . C7 H13 0.99(3) no . . C7 H14 1.03(3) no . . C9 H15 1.03(4) no . . C10 H16 1.00(3) no . . C11 H17 1.01(3) no . . C13 H18 0.98(4) no . . C14 H19 0.87(4) no . . C17 H20 1.02(3) no . . C17 H21 1.02(4) no . . C17 H22 1.01(4) no . . C18 H23 0.93(4) no . . C18 H24 1.06(4) no . . C20 H25 0.93(4) no . . C21 H26 0.96(4) no . . C22 H27 0.96(4) no . . C24 H28 1.07(5) no . . C25 H29 0.92(5) no . . C28 H30 1.07(6) no . . C28 H31 1.03(4) no . . C28 H32 0.98(5) no . . C29 H33 1.02(4) no . . C29 H34 1.03(3) no . . C31 H35 1.00(4) no . . C32 H36 1.01(4) no . . C33 H37 0.94(4) no . . C35 H38 0.98(4) no . . C36 H39 1.02(5) no . . C39 H40 1.03(6) no . . C39 H41 0.97(4) no . . C39 H42 1.08(4) 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 C12 O1 C17 117.2(3) yes . . . C23 O2 C28 116.5(3) yes . . . C34 O3 C39 117.0(3) yes . . . C1 N1 C6 116.1(3) yes . . . C1 N1 C7 114.0(2) yes . . . C6 N1 C7 111.4(3) yes . . . C2 N2 C3 113.5(2) yes . . . C2 N2 C18 110.0(3) yes . . . C3 N2 C18 110.7(3) yes . . . C4 N3 C5 112.3(2) yes . . . C4 N3 C29 112.2(3) yes . . . C5 N3 C29 110.2(2) yes . . . C8 N4 C15 118.0(2) yes . . . C19 N5 C26 117.4(3) yes . . . C30 N6 C37 118.8(3) yes . . . N1 C1 C2 118.7(2) yes . . . N2 C2 C1 114.1(3) yes . . . N2 C3 C4 116.3(3) yes . . . N3 C4 C3 116.6(3) yes . . . N3 C5 C6 114.6(2) yes . . . N1 C6 C5 113.4(3) yes . . . N1 C7 C8 112.3(2) yes . . . N4 C8 C7 116.8(2) yes . . . N4 C8 C9 122.9(3) yes . . . C7 C8 C9 120.3(3) yes . . . C8 C9 C10 119.1(3) yes . . . C9 C10 C16 120.4(3) yes . . . C12 C11 C16 119.3(3) yes . . . O1 C12 C11 125.2(2) yes . . . O1 C12 C13 114.6(3) yes . . . C11 C12 C13 120.2(3) yes . . . C12 C13 C14 121.1(3) yes . . . C13 C14 C15 120.7(3) yes . . . N4 C15 C14 118.8(2) yes . . . N4 C15 C16 123.1(3) yes . . . C14 C15 C16 118.1(3) yes . . . C10 C16 C11 122.8(3) yes . . . C10 C16 C15 116.6(3) yes . . . C11 C16 C15 120.6(3) yes . . . N2 C18 C19 111.4(2) yes . . . N5 C19 C18 118.1(3) yes . . . N5 C19 C20 123.0(3) yes . . . C18 C19 C20 118.9(3) yes . . . C19 C20 C21 119.8(3) yes . . . C20 C21 C27 119.6(3) yes . . . C23 C22 C27 119.7(3) yes . . . O2 C23 C22 125.1(3) yes . . . O2 C23 C24 114.6(3) yes . . . C22 C23 C24 120.2(3) yes . . . C23 C24 C25 120.8(4) yes . . . C24 C25 C26 120.5(3) yes . . . N5 C26 C25 118.2(3) yes . . . N5 C26 C27 123.4(3) yes . . . C25 C26 C27 118.4(3) yes . . . C21 C27 C22 122.8(3) yes . . . C21 C27 C26 116.8(3) yes . . . C22 C27 C26 120.4(3) yes . . . N3 C29 C30 114.3(3) yes . . . N6 C30 C29 114.9(3) yes . . . N6 C30 C31 122.5(3) yes . . . C29 C30 C31 122.4(3) yes . . . C30 C31 C32 119.5(3) yes . . . C31 C32 C38 119.6(4) yes . . . C34 C33 C38 119.0(4) yes . . . O3 C34 C33 124.1(4) yes . . . O3 C34 C35 115.1(3) yes . . . C33 C34 C35 120.8(3) yes . . . C34 C35 C36 121.1(4) yes . . . C35 C36 C37 120.3(4) yes . . . N6 C37 C36 119.5(4) yes . . . N6 C37 C38 122.3(3) yes . . . C36 C37 C38 118.2(3) yes . . . C32 C38 C33 122.4(4) yes . . . C32 C38 C37 117.2(3) yes . . . C33 C38 C37 120.5(3) yes . . . O4 C40 C40 129.2(9) yes . . 2_665 N1 C1 H1 109.7(14) no . . . N1 C1 H2 105.0(17) no . . . C2 C1 H1 107.9(14) no . . . C2 C1 H2 109.2(13) no . . . H1 C1 H2 106(3) no . . . N2 C2 H3 104.2(16) no . . . N2 C2 H4 109(2) no . . . C1 C2 H3 109.2(16) no . . . C1 C2 H4 107.2(15) no . . . H3 C2 H4 114(3) no . . . N2 C3 H5 108(2) no . . . N2 C3 H6 110(2) no . . . C4 C3 H5 105.5(18) no . . . C4 C3 H6 108.9(14) no . . . H5 C3 H6 108(3) no . . . N3 C4 H7 108.9(15) no . . . N3 C4 H8 108.3(16) no . . . C3 C4 H7 107.5(15) no . . . C3 C4 H8 107.6(17) no . . . H7 C4 H8 108(3) no . . . N3 C5 H9 111(3) no . . . N3 C5 H10 110.1(19) no . . . C6 C5 H9 106(2) no . . . C6 C5 H10 107(3) no . . . H9 C5 H10 108(3) no . . . N1 C6 H11 108.7(18) no . . . N1 C6 H12 112(2) no . . . C5 C6 H11 104.0(18) no . . . C5 C6 H12 111(3) no . . . H11 C6 H12 107(3) no . . . N1 C7 H13 114(3) no . . . N1 C7 H14 107(3) no . . . C8 C7 H13 105.9(18) no . . . C8 C7 H14 108.0(18) no . . . H13 C7 H14 110(3) no . . . C8 C9 H15 118.3(16) no . . . C10 C9 H15 122.6(16) no . . . C9 C10 H16 122(2) no . . . C16 C10 H16 118(2) no . . . C12 C11 H17 122(3) no . . . C16 C11 H17 119(3) no . . . C12 C13 H18 116.5(15) no . . . C14 C13 H18 122.4(15) no . . . C13 C14 H19 119(3) no . . . C15 C14 H19 120(3) no . . . O1 C17 H20 113.9(17) no . . . O1 C17 H21 112.3(15) no . . . O1 C17 H22 104.4(19) no . . . H20 C17 H21 102(3) no . . . H20 C17 H22 114(3) no . . . H21 C17 H22 110(3) no . . . N2 C18 H23 107.2(17) no . . . N2 C18 H24 112.0(15) no . . . C19 C18 H23 106.3(17) no . . . C19 C18 H24 109.5(17) no . . . H23 C18 H24 110(3) no . . . C19 C20 H25 117.0(18) no . . . C21 C20 H25 123.2(19) no . . . C20 C21 H26 123(2) no . . . C27 C21 H26 117(2) no . . . C23 C22 H27 116(3) no . . . C27 C22 H27 124(3) no . . . C23 C24 H28 119.3(19) no . . . C25 C24 H28 119.9(19) no . . . C24 C25 H29 124(3) no . . . C26 C25 H29 115(3) no . . . O2 C28 H30 111(2) no . . . O2 C28 H31 111(3) no . . . O2 C28 H32 110(3) no . . . H30 C28 H31 103(4) no . . . H30 C28 H32 109(4) no . . . H31 C28 H32 113(4) no . . . N3 C29 H33 107.8(19) no . . . N3 C29 H34 115.6(19) no . . . C30 C29 H33 105.0(16) no . . . C30 C29 H34 108.1(15) no . . . H33 C29 H34 105(3) no . . . C30 C31 H35 119.4(19) no . . . C32 C31 H35 121.1(19) no . . . C31 C32 H36 121.9(17) no . . . C38 C32 H36 118.4(18) no . . . C34 C33 H37 122(2) no . . . C38 C33 H37 118.7(19) no . . . C34 C35 H38 117(2) no . . . C36 C35 H38 122(2) no . . . C35 C36 H39 124(2) no . . . C37 C36 H39 116(2) no . . . O3 C39 H40 111(3) no . . . O3 C39 H41 107(3) no . . . O3 C39 H42 113(3) no . . . H40 C39 H41 105(4) no . . . H40 C39 H42 110(4) no . . . H41 C39 H42 111(3) 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 C17 O1 C12 C11 6.3(4) no . . . . C17 O1 C12 C13 -172.8(2) no . . . . C28 O2 C23 C22 -1.8(4) no . . . . C28 O2 C23 C24 177.2(3) no . . . . C39 O3 C34 C33 2.4(5) no . . . . C39 O3 C34 C35 -176.8(3) no . . . . C1 N1 C6 C5 -71.0(3) no . . . . C6 N1 C1 C2 -65.2(4) no . . . . C1 N1 C7 C8 151.97(17) no . . . . C7 N1 C1 C2 66.4(3) no . . . . C6 N1 C7 C8 -74.2(3) no . . . . C7 N1 C6 C5 156.29(17) no . . . . C2 N2 C3 C4 -103.5(3) no . . . . C3 N2 C2 C1 59.7(3) no . . . . C2 N2 C18 C19 156.8(3) no . . . . C18 N2 C2 C1 -175.6(3) no . . . . C3 N2 C18 C19 -76.9(3) no . . . . C18 N2 C3 C4 132.3(2) no . . . . C4 N3 C5 C6 62.5(3) no . . . . C5 N3 C4 C3 -107.2(3) no . . . . C4 N3 C29 C30 -161.6(2) no . . . . C29 N3 C4 C3 128.0(3) no . . . . C5 N3 C29 C30 72.5(3) no . . . . C29 N3 C5 C6 -171.7(2) no . . . . C8 N4 C15 C14 179.0(2) no . . . . C8 N4 C15 C16 0.7(4) no . . . . C15 N4 C8 C7 178.3(2) no . . . . C15 N4 C8 C9 -0.3(4) no . . . . C19 N5 C26 C25 -179.9(2) no . . . . C19 N5 C26 C27 -0.1(4) no . . . . C26 N5 C19 C18 177.2(2) no . . . . C26 N5 C19 C20 -0.6(4) no . . . . C30 N6 C37 C36 -179.9(3) no . . . . C30 N6 C37 C38 0.0(4) no . . . . C37 N6 C30 C29 -173.3(3) no . . . . C37 N6 C30 C31 2.7(4) no . . . . N1 C1 C2 N2 67.5(4) no . . . . N2 C3 C4 N3 79.0(3) no . . . . N3 C5 C6 N1 65.6(3) no . . . . N1 C7 C8 N4 158.6(2) no . . . . N1 C7 C8 C9 -22.9(3) no . . . . N4 C8 C9 C10 -0.6(4) no . . . . C7 C8 C9 C10 -179.1(3) no . . . . C8 C9 C10 C16 1.1(4) no . . . . C9 C10 C16 C11 -179.5(3) no . . . . C9 C10 C16 C15 -0.7(4) no . . . . C12 C11 C16 C10 179.7(2) no . . . . C12 C11 C16 C15 0.9(4) no . . . . C16 C11 C12 O1 179.7(3) no . . . . C16 C11 C12 C13 -1.3(4) no . . . . O1 C12 C13 C14 179.5(3) no . . . . C11 C12 C13 C14 0.4(4) no . . . . C12 C13 C14 C15 0.9(5) no . . . . C13 C14 C15 N4 -179.6(3) no . . . . C13 C14 C15 C16 -1.2(4) no . . . . N4 C15 C16 C10 -0.2(4) no . . . . N4 C15 C16 C11 178.7(2) no . . . . C14 C15 C16 C10 -178.6(3) no . . . . C14 C15 C16 C11 0.3(4) no . . . . N2 C18 C19 N5 124.5(3) no . . . . N2 C18 C19 C20 -57.6(4) no . . . . N5 C19 C20 C21 1.2(4) no . . . . C18 C19 C20 C21 -176.6(3) no . . . . C19 C20 C21 C27 -1.0(5) no . . . . C20 C21 C27 C22 179.9(3) no . . . . C20 C21 C27 C26 0.3(4) no . . . . C23 C22 C27 C21 -179.7(3) no . . . . C23 C22 C27 C26 -0.2(4) no . . . . C27 C22 C23 O2 178.5(3) no . . . . C27 C22 C23 C24 -0.5(4) no . . . . O2 C23 C24 C25 -178.3(3) no . . . . C22 C23 C24 C25 0.8(5) no . . . . C23 C24 C25 C26 -0.5(5) no . . . . C24 C25 C26 N5 179.7(3) no . . . . C24 C25 C26 C27 -0.1(4) no . . . . N5 C26 C27 C21 0.2(4) no . . . . N5 C26 C27 C22 -179.4(2) no . . . . C25 C26 C27 C21 -180.0(3) no . . . . C25 C26 C27 C22 0.5(4) no . . . . N3 C29 C30 N6 -166.3(3) no . . . . N3 C29 C30 C31 17.6(4) no . . . . N6 C30 C31 C32 -2.4(5) no . . . . C29 C30 C31 C32 173.3(3) no . . . . C30 C31 C32 C38 -0.7(4) no . . . . C31 C32 C38 C33 -176.4(3) no . . . . C31 C32 C38 C37 3.2(4) no . . . . C34 C33 C38 C32 -179.6(3) no . . . . C34 C33 C38 C37 0.9(4) no . . . . C38 C33 C34 O3 -176.5(3) no . . . . C38 C33 C34 C35 2.6(5) no . . . . O3 C34 C35 C36 175.7(3) no . . . . C33 C34 C35 C36 -3.5(5) no . . . . C34 C35 C36 C37 0.8(5) no . . . . C35 C36 C37 N6 -177.4(3) no . . . . C35 C36 C37 C38 2.6(5) no . . . . N6 C37 C38 C32 -2.9(4) no . . . . N6 C37 C38 C33 176.6(3) no . . . . C36 C37 C38 C32 177.0(3) no . . . . C36 C37 C38 C33 -3.5(4) no . . . . O4 C40 C40 O4 -180(631726) no . . 2_665 2_665 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 3.182(3) no . . N1 N3 3.080(4) no . . N1 C9 2.834(4) no . . N2 N3 3.297(3) no . . N2 N5 3.479(3) no . . N2 C6 3.098(4) no . . N2 C20 2.999(4) no . . N3 C1 3.012(4) no . . N3 C31 2.900(4) no . . N4 C10 2.795(3) no . . N5 C21 2.806(4) no . . N6 C32 2.790(5) no . . C1 C3 3.008(5) no . . C1 C4 3.442(5) no . . C1 C5 3.138(4) no . . C2 C4 3.473(5) no . . C2 C6 3.179(4) no . . C2 C7 3.146(5) no . . C3 C5 3.490(4) no . . C3 C6 3.507(5) no . . C3 C19 3.068(4) no . . C4 C6 3.015(5) no . . C5 C30 3.062(5) no . . C5 C31 3.285(4) no . . C6 C8 3.061(5) no . . C6 C9 3.305(5) no . . C8 C14 3.595(5) no . . C8 C16 2.761(4) no . . C9 C15 2.731(5) no . . C11 C14 2.805(4) no . . C11 C17 2.820(4) no . . C12 C15 2.812(4) no . . C13 C16 2.778(5) no . . C19 C25 3.588(5) no . . C19 C27 2.757(4) no . . C20 C26 2.721(5) no . . C22 C25 2.799(5) no . . C22 C28 2.802(5) no . . C23 C26 2.805(4) no . . C24 C27 2.779(5) no . . C30 C38 2.759(4) no . . C31 C37 2.738(5) no . . C33 C36 2.804(7) no . . C33 C39 2.789(5) no . . C34 C37 2.800(5) no . . C35 C38 2.777(5) no . . O1 C17 3.558(5) no . 2_776 O2 O2 3.578(3) no . 2_457 O2 C19 3.394(4) no . 2_557 O2 C28 3.590(6) no . 2_457 O3 C9 3.459(5) no . 2_765 O3 C10 3.569(5) no . 2_765 O3 C31 3.564(4) no . 2_765 O4 N6 3.238(12) no . . O4 C28 3.367(12) no . 1_654 N6 O4 3.238(12) no . . N6 C40 2.937(11) no . . C4 C11 3.524(4) no . 2_666 C4 C12 3.574(5) no . 2_666 C5 C39 3.553(4) no . 2_765 C8 C10 3.539(4) no . 2_766 C9 O3 3.459(5) no . 2_765 C10 O3 3.569(5) no . 2_765 C10 C8 3.539(4) no . 2_766 C11 C4 3.524(4) no . 2_666 C12 C4 3.574(5) no . 2_666 C17 O1 3.558(5) no . 2_776 C17 C25 3.436(4) no . 2_666 C17 C26 3.471(5) no . 2_666 C18 C28 3.509(5) no . 2_557 C19 O2 3.394(4) no . 2_557 C19 C28 3.600(5) no . 2_557 C21 C24 3.460(5) no . 2_557 C21 C34 3.543(5) no . 1_456 C22 C26 3.451(4) no . 2_557 C24 C21 3.460(5) no . 2_557 C25 C17 3.436(4) no . 2_666 C25 C32 3.570(5) no . 2_656 C25 C38 3.566(4) no . 2_656 C26 C17 3.471(5) no . 2_666 C26 C22 3.451(4) no . 2_557 C28 O2 3.590(6) no . 2_457 C28 O4 3.367(12) no . 1_456 C28 C18 3.509(5) no . 2_557 C28 C19 3.600(5) no . 2_557 C31 O3 3.564(4) no . 2_765 C32 C25 3.570(5) no . 2_656 C32 C34 3.449(4) no . 2_765 C32 C35 3.443(5) no . 2_765 C33 C37 3.509(5) no . 2_765 C33 C38 3.461(4) no . 2_765 C34 C21 3.543(5) no . 1_654 C34 C32 3.449(4) no . 2_765 C34 C38 3.549(5) no . 2_765 C35 C32 3.443(5) no . 2_765 C37 C33 3.509(5) no . 2_765 C38 C25 3.566(4) no . 2_656 C38 C33 3.461(4) no . 2_765 C38 C34 3.549(5) no . 2_765 C39 C5 3.553(4) no . 2_765 C40 N6 2.937(11) no . . O1 H17 2.71(4) no . . O1 H18 2.45(3) no . . O2 H27 2.59(4) no . . O2 H28 2.52(4) no . . O3 H37 2.66(4) no . . O3 H38 2.47(4) no . . N1 H3 2.74(3) no . . N1 H4 3.38(3) no . . N1 H9 3.32(4) no . . N1 H10 2.66(4) no . . N1 H15 2.47(3) no . . N1 H35 3.12(4) no . . N2 H1 2.70(3) no . . N2 H2 3.36(3) no . . N2 H7 2.66(3) no . . N2 H8 3.35(4) no . . N2 H12 2.48(3) no . . N2 H25 2.78(3) no . . N3 H1 2.33(3) no . . N3 H5 3.30(3) no . . N3 H6 2.69(3) no . . N3 H11 3.28(4) no . . N3 H12 2.76(4) no . . N3 H35 2.55(3) no . . N4 H11 3.53(4) no . . N4 H13 2.47(4) no . . N4 H14 2.83(4) no . . N4 H15 3.30(4) no . . N4 H19 2.55(5) no . . N5 H5 3.00(3) no . . N5 H23 2.98(4) no . . N5 H24 2.49(3) no . . N5 H25 3.21(4) no . . N5 H29 2.49(5) no . . N6 H33 2.70(3) no . . N6 H34 2.49(3) no . . N6 H35 3.27(4) no . . N6 H39 2.56(4) no . . C1 H6 2.84(4) no . . C1 H10 3.43(3) no . . C1 H11 3.29(3) no . . C1 H12 2.70(3) no . . C1 H13 2.91(4) no . . C1 H14 2.47(4) no . . C1 H35 2.96(4) no . . C2 H5 3.18(4) no . . C2 H6 2.47(4) no . . C2 H12 2.90(3) no . . C2 H13 3.16(4) no . . C2 H14 3.13(4) no . . C2 H23 2.42(3) no . . C2 H24 2.83(3) no . . C3 H1 2.66(3) no . . C3 H3 3.29(4) no . . C3 H4 2.67(4) no . . C3 H12 3.06(4) no . . C3 H23 3.19(4) no . . C3 H24 2.58(3) no . . C3 H33 3.54(4) no . . C4 H1 2.92(3) no . . C4 H9 2.65(3) no . . C4 H10 3.32(3) no . . C4 H12 2.75(5) no . . C4 H33 2.52(4) no . . C4 H34 2.82(3) no . . C5 H1 2.84(3) no . . C5 H7 2.41(3) no . . C5 H8 3.16(4) no . . C5 H15 3.37(4) no . . C5 H33 3.27(5) no . . C5 H34 2.66(4) no . . C5 H35 2.89(3) no . . C6 H1 2.71(3) no . . C6 H2 3.29(3) no . . C6 H3 3.40(3) no . . C6 H7 2.78(4) no . . C6 H13 2.58(4) no . . C6 H14 3.27(4) no . . C6 H15 3.01(3) no . . C6 H35 3.55(4) no . . C7 H1 3.29(4) no . . C7 H2 2.57(3) no . . C7 H3 2.81(3) no . . C7 H11 2.47(3) no . . C7 H12 2.76(4) no . . C7 H15 2.70(3) no . . C8 H11 2.65(4) no . . C8 H16 3.32(3) no . . C9 H10 3.44(4) no . . C9 H11 2.85(3) no . . C9 H13 3.26(3) no . . C9 H14 3.03(3) no . . C10 H17 2.69(4) no . . C11 H16 2.66(4) no . . C11 H18 3.27(4) no . . C11 H20 2.74(4) no . . C11 H21 2.81(3) no . . C12 H19 3.20(3) no . . C12 H20 2.68(3) no . . C12 H21 2.67(3) no . . C12 H22 3.19(4) no . . C13 H17 3.34(4) no . . C15 H16 3.30(4) no . . C15 H17 3.37(3) no . . C15 H18 3.31(4) no . . C16 H15 3.35(4) no . . C16 H19 3.22(4) no . . C17 H17 2.55(4) no . . C18 H3 2.51(4) no . . C18 H4 2.64(3) no . . C18 H5 2.35(4) no . . C18 H6 2.99(3) no . . C18 H25 2.61(3) no . . C19 H5 2.71(3) no . . C19 H7 3.53(3) no . . C19 H26 3.29(4) no . . C20 H7 3.50(3) no . . C20 H12 3.47(3) no . . C20 H23 2.68(3) no . . C20 H24 3.38(3) no . . C21 H27 2.75(4) no . . C22 H26 2.64(4) no . . C22 H28 3.37(5) no . . C22 H30 2.71(4) no . . C22 H31 2.73(5) no . . C23 H29 3.26(4) no . . C23 H30 2.64(5) no . . C23 H31 2.65(5) no . . C23 H32 3.20(5) no . . C24 H27 3.25(4) no . . C26 H26 3.26(4) no . . C26 H27 3.34(4) no . . C26 H28 3.38(4) no . . C27 H25 3.26(4) no . . C27 H29 3.23(5) no . . C28 H27 2.43(4) no . . C29 H1 3.45(3) no . . C29 H7 3.06(3) no . . C29 H8 2.37(3) no . . C29 H9 2.69(4) no . . C29 H10 2.56(4) no . . C29 H35 2.74(4) no . . C30 H9 3.53(4) no . . C30 H10 2.68(4) no . . C30 H36 3.32(4) no . . C31 H1 3.17(3) no . . C31 H10 2.72(3) no . . C31 H33 3.03(4) no . . C31 H34 3.32(4) no . . C32 H37 2.66(3) no . . C33 H36 2.68(4) no . . C33 H38 3.27(5) no . . C33 H40 2.82(4) no . . C33 H42 2.75(4) no . . C34 H39 3.35(4) no . . C34 H40 2.71(5) no . . C34 H41 3.18(4) no . . C34 H42 2.69(4) no . . C35 H37 3.27(4) no . . C37 H36 3.32(4) no . . C37 H37 3.29(4) no . . C37 H38 3.31(4) no . . C38 H35 3.32(4) no . . C38 H39 3.33(5) no . . C39 H37 2.51(3) no . . H1 H3 2.90(5) no . . H1 H4 2.35(4) no . . H1 H6 2.30(4) no . . H1 H7 3.55(4) no . . H1 H10 3.11(4) no . . H1 H11 3.59(4) no . . H1 H12 2.99(4) no . . H1 H14 3.38(6) no . . H1 H35 2.25(4) no . . H2 H3 2.47(4) no . . H2 H4 2.32(4) no . . H2 H6 3.53(5) no . . H2 H13 3.20(5) no . . H2 H14 2.21(5) no . . H2 H35 3.11(5) no . . H3 H6 3.45(6) no . . H3 H12 3.05(5) no . . H3 H13 2.59(5) no . . H3 H14 2.73(5) no . . H3 H23 2.15(4) no . . H3 H24 3.11(5) no . . H3 H25 3.48(4) no . . H4 H5 3.26(5) no . . H4 H6 2.34(6) no . . H4 H23 2.71(4) no . . H4 H24 2.67(4) no . . H5 H7 2.43(4) no . . H5 H8 2.19(4) no . . H5 H23 3.25(6) no . . H5 H24 2.30(5) no . . H6 H7 2.95(4) no . . H6 H8 2.48(5) no . . H6 H24 2.89(4) no . . H6 H33 3.36(5) no . . H7 H9 2.30(4) no . . H7 H10 3.42(4) no . . H7 H11 3.44(5) no . . H7 H12 2.31(6) no . . H7 H25 3.41(5) no . . H7 H33 3.34(5) no . . H7 H34 3.18(4) no . . H8 H9 3.22(5) no . . H8 H33 2.14(4) no . . H8 H34 2.62(4) no . . H9 H11 2.21(6) no . . H9 H12 2.35(5) no . . H9 H33 3.55(6) no . . H9 H34 2.56(6) no . . H10 H11 2.27(5) no . . H10 H12 2.87(4) no . . H10 H15 2.73(6) no . . H10 H33 3.53(6) no . . H10 H34 2.83(6) no . . H10 H35 2.46(4) no . . H11 H13 2.58(5) no . . H11 H14 3.46(5) no . . H11 H15 2.80(4) no . . H12 H13 2.61(6) no . . H12 H14 3.59(5) no . . H12 H25 2.80(4) no . . H13 H15 3.55(4) no . . H14 H15 3.12(4) no . . H15 H16 2.44(5) no . . H15 H35 3.33(6) no . . H16 H17 2.47(6) no . . H17 H20 2.24(5) no . . H17 H21 2.39(5) no . . H17 H22 3.56(6) no . . H18 H19 2.31(5) no . . H23 H25 2.60(4) no . . H25 H26 2.39(4) no . . H26 H27 2.55(5) no . . H27 H30 2.18(5) no . . H27 H31 2.19(6) no . . H27 H32 3.40(6) no . . H28 H29 2.42(5) no . . H33 H35 3.23(6) no . . H35 H36 2.42(4) no . . H36 H37 2.49(5) no . . H37 H40 2.39(5) no . . H37 H41 3.48(5) no . . H37 H42 2.29(5) no . . H38 H39 2.43(5) no . . O1 H1 3.47(3) no . 1_565 O1 H2 2.89(3) no . 2_766 O1 H4 2.94(4) no . 1_565 O1 H6 2.77(3) no . 1_565 O1 H8 3.34(4) no . 2_666 O1 H22 2.99(4) no . 2_776 O2 H3 2.76(4) no . 1_455 O2 H23 2.76(4) no . 1_455 O2 H23 3.10(3) no . 2_557 O2 H32 2.81(5) no . 2_457 O3 H10 2.65(3) no . 2_765 O3 H15 2.87(4) no . 2_765 O3 H16 3.08(4) no . 2_765 O3 H25 3.28(4) no . 1_654 O3 H26 2.98(4) no . 1_654 O4 H18 3.57(3) no . 2_666 O4 H19 3.12(4) no . 2_666 O4 H30 2.95(5) no . 1_654 O4 H31 3.32(6) no . 1_654 O4 H32 3.19(6) no . 1_654 O4 H34 3.22(4) no . . O4 H37 3.07(4) no . 1_455 O4 H39 3.20(4) no . . O4 H40 3.37(4) no . 1_455 O4 H42 3.19(5) no . 1_455 N4 H9 3.14(4) no . 2_666 N4 H38 3.03(5) no . 1_556 N4 H39 3.41(4) no . 1_556 N4 H41 3.51(4) no . 1_456 N5 H21 2.81(4) no . 2_666 N5 H30 2.79(5) no . 2_557 N5 H33 3.13(4) no . 2_656 N6 H29 3.04(4) no . 2_656 N6 H40 2.95(5) no . 2_765 C1 H20 3.19(4) no . 2_766 C1 H22 3.18(4) no . 1_545 C2 H20 3.25(4) no . 2_766 C3 H5 3.42(4) no . 2_656 C3 H8 3.22(4) no . 2_656 C4 H5 3.43(4) no . 2_656 C5 H40 3.47(4) no . 2_765 C5 H41 2.99(4) no . 2_765 C6 H11 3.59(3) no . 2_666 C6 H41 3.42(5) no . 1_456 C7 H31 3.43(5) no . 1_655 C7 H41 3.59(4) no . 1_456 C8 H9 3.39(3) no . 2_666 C9 H38 3.13(4) no . 2_765 C10 H7 3.44(3) no . 2_666 C10 H9 3.58(3) no . 2_666 C10 H14 3.18(4) no . 2_766 C10 H26 3.52(3) no . 2_666 C10 H38 3.11(5) no . 2_765 C11 H2 2.73(4) no . 2_766 C11 H7 2.78(3) no . 2_666 C11 H8 3.29(3) no . 2_666 C11 H14 3.00(3) no . 2_766 C12 H2 2.77(3) no . 2_766 C12 H6 3.58(3) no . 1_565 C12 H7 3.20(4) no . 2_666 C12 H8 2.97(4) no . 2_666 C13 H8 3.17(4) no . 2_666 C13 H34 3.31(4) no . 2_666 C13 H36 2.79(4) no . 2_766 C14 H34 2.94(3) no . 2_666 C14 H36 2.90(5) no . 2_766 C14 H38 3.28(4) no . 1_556 C15 H7 3.42(3) no . 2_666 C15 H9 3.08(4) no . 2_666 C15 H15 3.50(3) no . 2_766 C15 H34 3.47(3) no . 2_666 C15 H38 3.27(4) no . 1_556 C16 H2 3.60(4) no . 2_766 C16 H7 2.90(3) no . 2_666 C16 H9 3.33(4) no . 2_666 C16 H14 3.18(3) no . 2_766 C17 H1 3.26(3) no . 1_565 C17 H2 3.04(3) no . 2_766 C17 H4 3.50(3) no . 2_766 C17 H6 3.00(3) no . 1_565 C17 H29 3.49(4) no . 2_666 C18 H30 3.12(4) no . 2_557 C18 H32 3.30(5) no . 2_557 C19 H21 3.43(5) no . 2_666 C19 H30 3.07(4) no . 2_557 C20 H16 3.40(3) no . 2_666 C20 H17 3.45(4) no . 2_666 C20 H42 3.32(5) no . 1_456 C21 H16 2.89(3) no . 2_666 C21 H17 3.09(4) no . 2_666 C21 H28 3.58(5) no . 2_557 C22 H3 3.51(4) no . 1_455 C22 H14 3.58(3) no . 1_455 C22 H17 3.57(3) no . 2_666 C23 H3 3.01(4) no . 1_455 C24 H20 3.26(3) no . 2_666 C24 H26 3.60(4) no . 2_557 C25 H20 3.00(4) no . 2_666 C25 H21 3.11(3) no . 2_666 C25 H22 3.58(4) no . 2_666 C26 H17 3.35(3) no . 2_666 C26 H20 3.11(4) no . 2_666 C26 H21 2.84(4) no . 2_666 C26 H27 3.59(4) no . 2_557 C26 H30 3.59(5) no . 2_557 C27 H17 3.03(4) no . 2_666 C27 H20 3.46(5) no . 2_666 C27 H21 3.56(4) no . 2_666 C28 H3 3.07(4) no . 1_455 C28 H23 3.14(5) no . 1_455 C28 H23 3.07(3) no . 2_557 C28 H24 3.37(3) no . 2_557 C29 H40 3.49(4) no . 2_765 C30 H29 2.95(5) no . 2_656 C30 H40 3.04(4) no . 2_765 C31 H22 3.31(3) no . 1_545 C31 H29 2.87(5) no . 2_656 C32 H18 3.33(4) no . 2_766 C32 H19 3.57(5) no . 2_766 C32 H28 3.46(4) no . 2_656 C32 H29 2.81(5) no . 2_656 C32 H38 3.54(5) no . 2_765 C33 H26 3.25(5) no . 1_654 C33 H28 3.39(4) no . 2_656 C34 H16 3.48(4) no . 2_765 C34 H26 2.67(4) no . 1_654 C35 H15 3.38(3) no . 2_765 C35 H16 3.11(4) no . 2_765 C35 H19 3.45(4) no . 1_554 C35 H26 2.71(4) no . 1_654 C35 H36 3.35(4) no . 2_765 C36 H19 3.39(4) no . 1_554 C36 H26 3.26(4) no . 1_654 C36 H27 3.37(5) no . 1_654 C37 H29 2.96(4) no . 2_656 C37 H37 3.49(4) no . 2_765 C37 H40 3.52(5) no . 2_765 C38 H28 3.47(4) no . 2_656 C38 H29 2.83(5) no . 2_656 C39 H9 3.40(3) no . 2_765 C39 H10 2.78(3) no . 2_765 C39 H13 3.51(3) no . 1_654 C39 H25 3.16(4) no . 1_654 C40 H19 2.95(3) no . 2_666 C40 H34 3.05(4) no . . C40 H39 2.92(4) no . . C40 H39 3.11(4) no . 2_665 C40 H40 3.56(5) no . 1_455 C40 H40 3.14(6) no . 2_765 H1 O1 3.47(3) no . 1_545 H1 C17 3.26(3) no . 1_545 H1 H20 3.58(5) no . 2_766 H1 H21 3.55(5) no . 1_545 H1 H22 2.42(5) no . 1_545 H2 O1 2.89(3) no . 2_766 H2 C11 2.73(4) no . 2_766 H2 C12 2.77(3) no . 2_766 H2 C16 3.60(4) no . 2_766 H2 C17 3.04(3) no . 2_766 H2 H17 2.73(5) no . 2_766 H2 H20 2.41(4) no . 2_766 H2 H22 3.13(6) no . 1_545 H3 O2 2.76(4) no . 1_655 H3 C22 3.51(4) no . 1_655 H3 C23 3.01(4) no . 1_655 H3 C28 3.07(4) no . 1_655 H3 H20 3.40(4) no . 2_766 H3 H27 3.59(6) no . 1_655 H3 H31 2.61(7) no . 1_655 H3 H32 3.47(6) no . 1_655 H4 O1 2.94(4) no . 1_545 H4 C17 3.50(3) no . 2_766 H4 H18 3.19(5) no . 1_545 H4 H20 2.73(5) no . 2_766 H4 H22 3.33(5) no . 1_545 H5 C3 3.42(4) no . 2_656 H5 C4 3.43(4) no . 2_656 H5 H5 3.17(5) no . 2_656 H5 H6 3.06(6) no . 2_656 H5 H8 2.71(5) no . 2_656 H5 H21 2.89(5) no . 2_666 H5 H33 2.92(5) no . 2_656 H6 O1 2.77(3) no . 1_545 H6 C12 3.58(3) no . 1_545 H6 C17 3.00(3) no . 1_545 H6 H5 3.06(6) no . 2_656 H6 H8 2.81(5) no . 2_656 H6 H21 2.85(5) no . 1_545 H6 H22 2.83(4) no . 1_545 H7 C10 3.44(3) no . 2_666 H7 C11 2.78(3) no . 2_666 H7 C12 3.20(4) no . 2_666 H7 C15 3.42(3) no . 2_666 H7 C16 2.90(3) no . 2_666 H7 H17 3.03(4) no . 2_666 H7 H21 3.56(5) no . 2_666 H8 O1 3.34(4) no . 2_666 H8 C3 3.22(4) no . 2_656 H8 C11 3.29(3) no . 2_666 H8 C12 2.97(4) no . 2_666 H8 C13 3.17(4) no . 2_666 H8 H5 2.71(5) no . 2_656 H8 H6 2.81(5) no . 2_656 H8 H18 3.48(5) no . 2_666 H8 H21 3.35(4) no . 2_666 H9 N4 3.14(4) no . 2_666 H9 C8 3.39(3) no . 2_666 H9 C10 3.58(3) no . 2_666 H9 C15 3.08(4) no . 2_666 H9 C16 3.33(4) no . 2_666 H9 C39 3.40(3) no . 2_765 H9 H11 3.17(5) no . 2_666 H9 H40 3.32(5) no . 2_765 H9 H41 2.67(5) no . 2_765 H10 O3 2.65(3) no . 2_765 H10 C39 2.78(3) no . 2_765 H10 H40 2.77(5) no . 2_765 H10 H41 2.41(5) no . 2_765 H11 C6 3.59(3) no . 2_666 H11 H9 3.17(5) no . 2_666 H11 H11 2.76(4) no . 2_666 H11 H41 2.89(5) no . 1_456 H11 H41 3.47(5) no . 2_765 H12 H41 3.09(6) no . 1_456 H13 C39 3.51(3) no . 1_456 H13 H31 2.66(5) no . 1_655 H13 H41 2.86(5) no . 1_456 H13 H42 3.30(5) no . 1_456 H14 C10 3.18(4) no . 2_766 H14 C11 3.00(3) no . 2_766 H14 C16 3.18(3) no . 2_766 H14 C22 3.58(3) no . 1_655 H14 H16 2.93(5) no . 2_766 H14 H17 2.77(4) no . 2_766 H14 H27 3.36(5) no . 1_655 H14 H31 3.35(5) no . 1_655 H15 O3 2.87(4) no . 2_765 H15 C15 3.50(3) no . 2_766 H15 C35 3.38(3) no . 2_765 H15 H38 2.56(5) no . 2_765 H16 O3 3.08(4) no . 2_765 H16 C20 3.40(3) no . 2_666 H16 C21 2.89(3) no . 2_666 H16 C34 3.48(4) no . 2_765 H16 C35 3.11(4) no . 2_765 H16 H14 2.93(5) no . 2_766 H16 H25 3.45(5) no . 2_666 H16 H26 2.55(5) no . 2_666 H16 H38 2.53(6) no . 2_765 H17 C20 3.45(4) no . 2_666 H17 C21 3.09(4) no . 2_666 H17 C22 3.57(3) no . 2_666 H17 C26 3.35(3) no . 2_666 H17 C27 3.03(4) no . 2_666 H17 H2 2.73(5) no . 2_766 H17 H7 3.03(4) no . 2_666 H17 H14 2.77(4) no . 2_766 H17 H26 3.45(6) no . 2_666 H18 O4 3.57(3) no . 2_666 H18 C32 3.33(4) no . 2_766 H18 H4 3.19(5) no . 1_565 H18 H8 3.48(5) no . 2_666 H18 H24 3.41(4) no . 1_565 H18 H34 3.53(5) no . 2_666 H18 H35 3.59(5) no . 2_766 H18 H36 2.46(5) no . 2_766 H19 O4 3.12(4) no . 2_666 H19 C32 3.57(5) no . 2_766 H19 C35 3.45(4) no . 1_556 H19 C36 3.39(4) no . 1_556 H19 C40 2.95(3) no . 2_666 H19 H34 2.92(5) no . 2_666 H19 H36 2.63(6) no . 2_766 H19 H38 3.03(5) no . 1_556 H19 H39 2.94(5) no . 1_556 H20 C1 3.19(4) no . 2_766 H20 C2 3.25(4) no . 2_766 H20 C24 3.26(3) no . 2_666 H20 C25 3.00(4) no . 2_666 H20 C26 3.11(4) no . 2_666 H20 C27 3.46(5) no . 2_666 H20 H1 3.58(5) no . 2_766 H20 H2 2.41(4) no . 2_766 H20 H3 3.40(4) no . 2_766 H20 H4 2.73(5) no . 2_766 H20 H29 3.29(5) no . 2_666 H21 N5 2.81(4) no . 2_666 H21 C19 3.43(5) no . 2_666 H21 C25 3.11(3) no . 2_666 H21 C26 2.84(4) no . 2_666 H21 C27 3.56(4) no . 2_666 H21 H1 3.55(5) no . 1_565 H21 H5 2.89(5) no . 2_666 H21 H6 2.85(5) no . 1_565 H21 H7 3.56(5) no . 2_666 H21 H8 3.35(4) no . 2_666 H21 H29 3.13(5) no . 2_666 H21 H33 3.36(5) no . 1_565 H22 O1 2.99(4) no . 2_776 H22 C1 3.18(4) no . 1_565 H22 C25 3.58(4) no . 2_666 H22 C31 3.31(3) no . 1_565 H22 H1 2.42(5) no . 1_565 H22 H2 3.13(6) no . 1_565 H22 H4 3.33(5) no . 1_565 H22 H6 2.83(4) no . 1_565 H22 H22 3.47(6) no . 2_776 H22 H29 3.40(6) no . 2_666 H22 H35 2.80(5) no . 1_565 H23 O2 2.76(4) no . 1_655 H23 O2 3.10(3) no . 2_557 H23 C28 3.14(5) no . 1_655 H23 C28 3.07(3) no . 2_557 H23 H30 2.98(5) no . 2_557 H23 H31 3.24(8) no . 1_655 H23 H32 2.95(7) no . 1_655 H23 H32 2.74(5) no . 2_557 H24 C28 3.37(3) no . 2_557 H24 H18 3.41(4) no . 1_545 H24 H30 2.81(5) no . 2_557 H24 H32 3.13(6) no . 2_557 H24 H33 2.86(6) no . 2_656 H25 O3 3.28(4) no . 1_456 H25 C39 3.16(4) no . 1_456 H25 H16 3.45(5) no . 2_666 H25 H32 3.54(7) no . 1_655 H25 H41 3.28(6) no . 1_456 H25 H42 2.55(7) no . 1_456 H26 O3 2.98(4) no . 1_456 H26 C10 3.52(3) no . 2_666 H26 C24 3.60(4) no . 2_557 H26 C33 3.25(5) no . 1_456 H26 C34 2.67(4) no . 1_456 H26 C35 2.71(4) no . 1_456 H26 C36 3.26(4) no . 1_456 H26 H16 2.55(5) no . 2_666 H26 H17 3.45(6) no . 2_666 H26 H28 3.58(6) no . 2_557 H26 H38 2.99(5) no . 1_456 H26 H42 3.46(6) no . 1_456 H27 C26 3.59(4) no . 2_557 H27 C36 3.37(5) no . 1_456 H27 H3 3.59(6) no . 1_455 H27 H14 3.36(5) no . 1_455 H27 H39 3.34(6) no . 1_456 H28 C21 3.58(5) no . 2_557 H28 C32 3.46(4) no . 2_656 H28 C33 3.39(4) no . 2_656 H28 C38 3.47(4) no . 2_656 H28 H26 3.58(6) no . 2_557 H28 H32 3.16(6) no . 2_457 H28 H36 3.31(6) no . 2_656 H28 H37 3.18(5) no . 2_656 H29 N6 3.04(4) no . 2_656 H29 C17 3.49(4) no . 2_666 H29 C30 2.95(5) no . 2_656 H29 C31 2.87(5) no . 2_656 H29 C32 2.81(5) no . 2_656 H29 C37 2.96(4) no . 2_656 H29 C38 2.83(5) no . 2_656 H29 H20 3.29(5) no . 2_666 H29 H21 3.13(5) no . 2_666 H29 H22 3.40(6) no . 2_666 H29 H33 3.50(5) no . 2_656 H29 H35 3.45(7) no . 2_656 H29 H36 3.32(7) no . 2_656 H30 O4 2.95(5) no . 1_456 H30 N5 2.79(5) no . 2_557 H30 C18 3.12(4) no . 2_557 H30 C19 3.07(4) no . 2_557 H30 C26 3.59(5) no . 2_557 H30 H23 2.98(5) no . 2_557 H30 H24 2.81(5) no . 2_557 H31 O4 3.32(6) no . 1_456 H31 C7 3.43(5) no . 1_455 H31 H3 2.61(7) no . 1_455 H31 H13 2.66(5) no . 1_455 H31 H14 3.35(5) no . 1_455 H31 H23 3.24(8) no . 1_455 H31 H42 3.22(6) no . 1_356 H32 O2 2.81(5) no . 2_457 H32 O4 3.19(6) no . 1_456 H32 C18 3.30(5) no . 2_557 H32 H3 3.47(6) no . 1_455 H32 H23 2.95(7) no . 1_455 H32 H23 2.74(5) no . 2_557 H32 H24 3.13(6) no . 2_557 H32 H25 3.54(7) no . 1_455 H32 H28 3.16(6) no . 2_457 H32 H32 3.30(7) no . 2_457 H32 H42 3.32(6) no . 1_356 H33 N5 3.13(4) no . 2_656 H33 H5 2.92(5) no . 2_656 H33 H21 3.36(5) no . 1_545 H33 H24 2.86(6) no . 2_656 H33 H29 3.50(5) no . 2_656 H34 O4 3.22(4) no . . H34 C13 3.31(4) no . 2_666 H34 C14 2.94(3) no . 2_666 H34 C15 3.47(3) no . 2_666 H34 C40 3.05(4) no . . H34 H18 3.53(5) no . 2_666 H34 H19 2.92(5) no . 2_666 H34 H40 3.11(5) no . 2_765 H35 H18 3.59(5) no . 2_766 H35 H22 2.80(5) no . 1_545 H35 H29 3.45(7) no . 2_656 H36 C13 2.79(4) no . 2_766 H36 C14 2.90(5) no . 2_766 H36 C35 3.35(4) no . 2_765 H36 H18 2.46(5) no . 2_766 H36 H19 2.63(6) no . 2_766 H36 H28 3.31(6) no . 2_656 H36 H29 3.32(7) no . 2_656 H36 H38 3.31(6) no . 2_765 H37 O4 3.07(4) no . 1_655 H37 C37 3.49(4) no . 2_765 H37 H28 3.18(5) no . 2_656 H38 N4 3.03(5) no . 1_554 H38 C9 3.13(4) no . 2_765 H38 C10 3.11(5) no . 2_765 H38 C14 3.28(4) no . 1_554 H38 C15 3.27(4) no . 1_554 H38 C32 3.54(5) no . 2_765 H38 H15 2.56(5) no . 2_765 H38 H16 2.53(6) no . 2_765 H38 H19 3.03(5) no . 1_554 H38 H26 2.99(5) no . 1_654 H38 H36 3.31(6) no . 2_765 H39 O4 3.20(4) no . . H39 N4 3.41(4) no . 1_554 H39 C40 2.92(4) no . . H39 C40 3.11(4) no . 2_665 H39 H19 2.94(5) no . 1_554 H39 H27 3.34(6) no . 1_654 H40 O4 3.37(4) no . 1_655 H40 N6 2.95(5) no . 2_765 H40 C5 3.47(4) no . 2_765 H40 C29 3.49(4) no . 2_765 H40 C30 3.04(4) no . 2_765 H40 C37 3.52(5) no . 2_765 H40 C40 3.56(5) no . 1_655 H40 C40 3.14(6) no . 2_765 H40 H9 3.32(5) no . 2_765 H40 H10 2.77(5) no . 2_765 H40 H34 3.11(5) no . 2_765 H41 N4 3.51(4) no . 1_654 H41 C5 2.99(4) no . 2_765 H41 C6 3.42(5) no . 1_654 H41 C7 3.59(4) no . 1_654 H41 H9 2.67(5) no . 2_765 H41 H10 2.41(5) no . 2_765 H41 H11 2.89(5) no . 1_654 H41 H11 3.47(5) no . 2_765 H41 H12 3.09(6) no . 1_654 H41 H13 2.86(5) no . 1_654 H41 H25 3.28(6) no . 1_654 H42 O4 3.19(5) no . 1_655 H42 C20 3.32(5) no . 1_654 H42 H13 3.30(5) no . 1_654 H42 H25 2.55(7) no . 1_654 H42 H26 3.46(6) no . 1_654 H42 H31 3.22(6) no . 1_754 H42 H32 3.32(6) no . 1_754 #============================================================================== #============================================================================== # 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 949703' ####################################################################### # # 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_6-MeOTQTACN-ZnClO4-111109- #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C39 H42 Cl2 N6 O11 Zn' _chemical_formula_moiety 'C39 H42 Cl2 N6 O11 Zn' _chemical_formula_weight 907.08 _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 9.7431(4) _cell_length_b 37.9514(11) _cell_length_c 11.4609(4) _cell_angle_alpha 90.0000 _cell_angle_beta 112.9761(17) _cell_angle_gamma 90.0000 _cell_volume 3901.6(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 8105 _cell_measurement_theta_min 3.13 _cell_measurement_theta_max 27.48 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description unknown _exptl_crystal_colour yellow _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.500 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.544 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1880.00 _exptl_absorpt_coefficient_mu 0.837 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.705 _exptl_absorpt_correction_T_max 0.846 #============================================================================== # 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 33276 _diffrn_reflns_av_R_equivalents 0.0240 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measured_fraction_theta_full 0.994 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -49 _diffrn_reflns_limit_k_max 49 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 14 _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 8893 _reflns_number_gt 8318 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0391 _refine_ls_wR_factor_ref 0.0953 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment refxyz _refine_ls_number_reflns 8893 _refine_ls_number_parameters 727 _refine_ls_goodness_of_fit_ref 1.069 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0404P)^2^+3.3937P] 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 0.810 _refine_diff_density_min -1.050 _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 0.29620(2) 0.098692(5) 0.864701(19) 0.01895(7) Uani 1.0 4 d . . . Cl1 Cl 0.23168(5) 0.007030(12) 1.36552(4) 0.02299(10) Uani 1.0 4 d . . . Cl2 Cl 0.85188(7) 0.192894(17) 1.40346(6) 0.04344(15) Uani 1.0 4 d . . . O1 O 1.07309(15) 0.12697(4) 1.20328(13) 0.0277(3) Uani 1.0 4 d . . . O2 O 0.51695(19) 0.24731(4) 0.60966(17) 0.0372(4) Uani 1.0 4 d . . . O3 O 0.29624(18) 0.22214(4) 1.32838(15) 0.0333(4) Uani 1.0 4 d . . . O4 O 0.32755(19) 0.03647(4) 1.42030(16) 0.0369(4) Uani 1.0 4 d . . . O5 O 0.2596(2) -0.00671(4) 1.25972(15) 0.0389(4) Uani 1.0 4 d . . . O6 O 0.07952(18) 0.01832(5) 1.32322(19) 0.0462(5) Uani 1.0 4 d . . . O7 O 0.2580(2) -0.02035(4) 1.45832(15) 0.0370(4) Uani 1.0 4 d . . . O8 O 0.7486(2) 0.16842(6) 1.4192(2) 0.0529(5) Uani 1.0 4 d . . . O9 O 0.8009(9) 0.22632(13) 1.3862(8) 0.136(3) Uani 0.7500 4 d . . . O10 O 0.9654(7) 0.17552(12) 1.3868(9) 0.136(3) Uani 0.7500 4 d . . . O11 O 0.9918(8) 0.1936(4) 1.5029(13) 0.130(6) Uani 0.3750 4 d . . . O12 O 0.8324(16) 0.18583(17) 1.2713(9) 0.110(5) Uani 0.3750 4 d . . . O13 O 0.8006(14) 0.2167(6) 1.3177(17) 0.216(13) Uani 0.3750 4 d . . . O14 O 0.9262(8) 0.20635(16) 1.5345(6) 0.0493(15) Uani 0.3750 4 d . . . N1 N 0.18935(17) 0.06348(4) 0.95971(15) 0.0212(4) Uani 1.0 4 d . . . N2 N 0.32106(18) 0.04663(4) 0.78563(15) 0.0231(4) Uani 1.0 4 d . . . N3 N 0.07561(18) 0.09312(5) 0.71271(16) 0.0251(4) Uani 1.0 4 d . . . N4 N 0.47617(17) 0.09161(4) 1.05381(14) 0.0186(3) Uani 1.0 4 d . . . N5 N 0.41490(17) 0.11243(4) 0.74283(14) 0.0201(3) Uani 1.0 4 d . . . N6 N 0.17748(17) 0.14715(4) 0.88588(15) 0.0220(4) Uani 1.0 4 d . . . C1 C 0.2104(3) 0.02581(5) 0.9344(2) 0.0260(4) Uani 1.0 4 d . . . C2 C 0.3357(3) 0.02101(5) 0.8867(2) 0.0265(4) Uani 1.0 4 d . . . C3 C 0.1880(3) 0.03912(6) 0.6677(2) 0.0290(5) Uani 1.0 4 d . . . C4 C 0.0977(3) 0.07225(6) 0.61277(19) 0.0294(5) Uani 1.0 4 d . . . C5 C -0.0279(3) 0.07509(6) 0.7612(2) 0.0294(5) Uani 1.0 4 d . . . C6 C 0.0303(3) 0.07382(6) 0.90581(19) 0.0260(4) Uani 1.0 4 d . . . C7 C 0.2625(2) 0.07187(5) 1.09513(18) 0.0222(4) Uani 1.0 4 d . . . C8 C 0.4290(2) 0.07525(5) 1.13424(17) 0.0204(4) Uani 1.0 4 d . . . C9 C 0.5262(3) 0.06307(6) 1.25373(18) 0.0255(4) Uani 1.0 4 d . . . C10 C 0.6762(3) 0.06855(6) 1.29149(19) 0.0276(5) Uani 1.0 4 d . . . C11 C 0.8843(3) 0.09579(5) 1.25127(19) 0.0247(4) Uani 1.0 4 d . . . C12 C 0.9306(2) 0.11614(5) 1.17556(18) 0.0231(4) Uani 1.0 4 d . . . C13 C 0.8264(3) 0.12812(6) 1.05754(19) 0.0254(4) Uani 1.0 4 d . . . C14 C 0.6792(3) 0.11948(5) 1.01696(18) 0.0240(4) Uani 1.0 4 d . . . C15 C 0.6264(2) 0.09874(5) 1.09334(17) 0.0181(4) Uani 1.0 4 d . . . C16 C 0.7313(2) 0.08734(5) 1.21279(18) 0.0214(4) Uani 1.0 4 d . . . C17 C 1.1785(3) 0.12129(7) 1.3306(3) 0.0343(5) Uani 1.0 4 d . . . C18 C 0.4570(3) 0.04913(5) 0.7596(2) 0.0262(4) Uani 1.0 4 d . . . C19 C 0.4677(2) 0.08454(5) 0.70356(17) 0.0212(4) Uani 1.0 4 d . . . C20 C 0.5410(2) 0.08712(6) 0.61924(19) 0.0240(4) Uani 1.0 4 d . . . C21 C 0.5633(2) 0.11961(6) 0.57782(19) 0.0244(4) Uani 1.0 4 d . . . C22 C 0.5415(3) 0.18447(5) 0.58591(19) 0.0245(4) Uani 1.0 4 d . . . C23 C 0.4963(3) 0.21323(6) 0.6333(2) 0.0277(5) Uani 1.0 4 d . . . C24 C 0.4205(3) 0.20858(6) 0.7155(3) 0.0309(5) Uani 1.0 4 d . . . C25 C 0.3921(3) 0.17579(6) 0.7492(2) 0.0275(5) Uani 1.0 4 d . . . C26 C 0.4380(2) 0.14545(5) 0.70300(17) 0.0204(4) Uani 1.0 4 d . . . C27 C 0.5142(2) 0.15019(5) 0.62078(17) 0.0212(4) Uani 1.0 4 d . . . C28 C 0.6165(3) 0.25410(7) 0.5475(3) 0.0401(6) Uani 1.0 4 d . . . C29 C 0.0267(3) 0.12934(6) 0.6716(2) 0.0304(5) Uani 1.0 4 d . . . C30 C 0.0494(3) 0.15152(6) 0.7864(2) 0.0264(4) Uani 1.0 4 d . . . C31 C -0.0610(3) 0.17556(6) 0.7861(3) 0.0313(5) Uani 1.0 4 d . . . C32 C -0.0396(3) 0.19462(6) 0.8928(3) 0.0315(5) Uani 1.0 4 d . . . C33 C 0.1214(3) 0.20976(5) 1.1141(3) 0.0291(5) Uani 1.0 4 d . . . C34 C 0.2558(3) 0.20614(5) 1.2136(2) 0.0278(5) Uani 1.0 4 d . . . C35 C 0.3708(3) 0.18504(5) 1.2019(2) 0.0258(4) Uani 1.0 4 d . . . C36 C 0.3448(3) 0.16616(5) 1.09463(19) 0.0238(4) Uani 1.0 4 d . . . C37 C 0.2039(2) 0.16748(5) 0.99192(19) 0.0223(4) Uani 1.0 4 d . . . C38 C 0.0942(3) 0.19082(5) 1.0007(2) 0.0259(4) Uani 1.0 4 d . . . C39 C 0.1855(4) 0.24368(7) 1.3481(3) 0.0423(6) Uani 1.0 4 d . . . H1 H 0.232(3) 0.0122(7) 1.007(3) 0.026(6) Uiso 1.0 4 d . . . H2 H 0.117(3) 0.0169(7) 0.873(3) 0.025(6) Uiso 1.0 4 d . . . H3 H 0.435(3) 0.0254(6) 0.957(3) 0.024(6) Uiso 1.0 4 d . . . H4 H 0.337(3) -0.0034(7) 0.859(3) 0.028(6) Uiso 1.0 4 d . . . H5 H 0.127(3) 0.0213(7) 0.689(3) 0.029(6) Uiso 1.0 4 d . . . H6 H 0.219(3) 0.0293(7) 0.607(3) 0.033(7) Uiso 1.0 4 d . . . H7 H 0.002(3) 0.0651(7) 0.547(3) 0.033(7) Uiso 1.0 4 d . . . H8 H 0.150(3) 0.0867(7) 0.575(3) 0.029(6) Uiso 1.0 4 d . . . H9 H -0.046(3) 0.0515(8) 0.730(3) 0.036(7) Uiso 1.0 4 d . . . H10 H -0.128(3) 0.0869(7) 0.729(3) 0.033(7) Uiso 1.0 4 d . . . H11 H 0.023(3) 0.0966(6) 0.940(2) 0.015(5) Uiso 1.0 4 d . . . H12 H -0.033(3) 0.0576(7) 0.930(3) 0.029(6) Uiso 1.0 4 d . . . H13 H 0.226(3) 0.0944(6) 1.112(2) 0.021(6) Uiso 1.0 4 d . . . H14 H 0.239(3) 0.0549(6) 1.147(2) 0.021(6) Uiso 1.0 4 d . . . H15 H 0.487(3) 0.0524(7) 1.303(3) 0.034(7) Uiso 1.0 4 d . . . H16 H 0.748(3) 0.0598(7) 1.374(3) 0.037(7) Uiso 1.0 4 d . . . H17 H 0.951(3) 0.0877(8) 1.329(3) 0.040(8) Uiso 1.0 4 d . . . H18 H 0.863(3) 0.1424(7) 1.008(3) 0.031(7) Uiso 1.0 4 d . . . H19 H 0.614(3) 0.1286(7) 0.941(3) 0.025(6) Uiso 1.0 4 d . . . H20 H 1.144(3) 0.1327(8) 1.389(3) 0.041(8) Uiso 1.0 4 d . . . H21 H 1.272(4) 0.1321(8) 1.335(3) 0.046(8) Uiso 1.0 4 d . . . H22 H 1.195(3) 0.0958(8) 1.358(3) 0.042(8) Uiso 1.0 4 d . . . H23 H 0.463(3) 0.0313(6) 0.706(3) 0.022(6) Uiso 1.0 4 d . . . H24 H 0.540(3) 0.0467(7) 0.839(3) 0.030(7) Uiso 1.0 4 d . . . H25 H 0.571(3) 0.0665(7) 0.594(3) 0.033(7) Uiso 1.0 4 d . . . H26 H 0.611(3) 0.1222(6) 0.519(3) 0.023(6) Uiso 1.0 4 d . . . H27 H 0.591(3) 0.1856(7) 0.532(3) 0.035(7) Uiso 1.0 4 d . . . H28 H 0.391(3) 0.2284(8) 0.744(3) 0.041(8) Uiso 1.0 4 d . . . H29 H 0.343(3) 0.1727(7) 0.806(3) 0.033(7) Uiso 1.0 4 d . . . H30 H 0.717(4) 0.2440(8) 0.594(3) 0.051(9) Uiso 1.0 4 d . . . H31 H 0.580(3) 0.2452(8) 0.466(3) 0.040(8) Uiso 1.0 4 d . . . H32 H 0.623(4) 0.2797(9) 0.544(3) 0.049(8) Uiso 1.0 4 d . . . H33 H 0.087(3) 0.1390(7) 0.627(3) 0.027(6) Uiso 1.0 4 d . . . H34 H -0.078(3) 0.1306(7) 0.610(3) 0.035(7) Uiso 1.0 4 d . . . H35 H -0.143(3) 0.1786(7) 0.713(3) 0.039(7) Uiso 1.0 4 d . . . H36 H -0.111(3) 0.2115(8) 0.896(3) 0.040(7) Uiso 1.0 4 d . . . H37 H 0.048(3) 0.2258(7) 1.119(3) 0.036(7) Uiso 1.0 4 d . . . H38 H 0.463(3) 0.1837(7) 1.268(3) 0.032(7) Uiso 1.0 4 d . . . H39 H 0.419(3) 0.1524(7) 1.086(3) 0.033(7) Uiso 1.0 4 d . . . H40 H 0.095(4) 0.2295(8) 1.336(3) 0.044(8) Uiso 1.0 4 d . . . H41 H 0.152(3) 0.2622(8) 1.286(3) 0.041(8) Uiso 1.0 4 d . . . H42 H 0.233(4) 0.2525(8) 1.433(3) 0.052(9) Uiso 1.0 4 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 Zn1 0.01951(12) 0.02044(12) 0.01708(12) -0.00095(8) 0.00734(9) 0.00095(8) Cl1 0.0285(3) 0.0203(3) 0.0225(3) -0.00435(17) 0.01248(18) -0.00057(16) Cl2 0.0434(4) 0.0442(4) 0.0537(4) 0.0112(3) 0.0309(3) 0.0168(3) O1 0.0177(7) 0.0397(9) 0.0243(7) -0.0020(6) 0.0067(6) 0.0062(6) O2 0.0452(10) 0.0250(8) 0.0498(10) -0.0022(7) 0.0277(8) 0.0060(7) O3 0.0406(9) 0.0271(8) 0.0402(9) 0.0014(7) 0.0244(8) -0.0070(7) O4 0.0417(9) 0.0323(9) 0.0384(9) -0.0184(7) 0.0173(8) -0.0080(7) O5 0.0632(12) 0.0337(9) 0.0300(9) -0.0019(8) 0.0294(8) -0.0022(7) O6 0.0281(9) 0.0392(10) 0.0661(13) 0.0013(7) 0.0127(9) -0.0047(9) O7 0.0616(11) 0.0258(8) 0.0274(8) -0.0020(7) 0.0217(8) 0.0052(6) O8 0.0361(10) 0.0610(13) 0.0676(13) -0.0004(9) 0.0267(10) 0.0159(10) O9 0.144(6) 0.042(3) 0.271(9) 0.014(3) 0.135(7) 0.020(4) O10 0.113(4) 0.069(3) 0.297(8) -0.033(3) 0.158(5) -0.064(5) O11 0.028(4) 0.147(10) 0.161(10) -0.024(5) -0.023(5) 0.136(9) O12 0.273(14) 0.039(4) 0.085(6) 0.046(6) 0.141(8) 0.024(4) O13 0.081(8) 0.30(3) 0.195(15) -0.006(11) -0.021(9) 0.239(18) O14 0.058(4) 0.049(4) 0.032(3) -0.008(3) 0.008(3) -0.009(3) N1 0.0215(8) 0.0234(8) 0.0191(8) -0.0029(6) 0.0083(7) -0.0004(6) N2 0.0278(9) 0.0230(9) 0.0204(8) -0.0039(7) 0.0115(7) -0.0014(7) N3 0.0221(8) 0.0316(9) 0.0192(8) -0.0043(7) 0.0053(7) 0.0015(7) N4 0.0210(8) 0.0187(8) 0.0173(8) 0.0002(6) 0.0086(6) 0.0014(6) N5 0.0201(8) 0.0227(8) 0.0174(8) -0.0003(6) 0.0073(6) 0.0012(6) N6 0.0191(8) 0.0235(8) 0.0240(8) 0.0005(6) 0.0089(7) 0.0052(7) C1 0.0327(11) 0.0222(10) 0.0247(10) -0.0054(8) 0.0129(9) 0.0007(8) C2 0.0352(11) 0.0200(10) 0.0265(10) -0.0005(8) 0.0144(9) 0.0002(8) C3 0.0347(11) 0.0311(11) 0.0211(10) -0.0087(9) 0.0107(9) -0.0070(8) C4 0.0287(11) 0.0392(12) 0.0173(9) -0.0081(9) 0.0057(8) -0.0021(9) C5 0.0202(10) 0.0391(13) 0.0264(11) -0.0063(9) 0.0065(8) 0.0023(9) C6 0.0209(9) 0.0326(11) 0.0260(10) -0.0039(8) 0.0107(8) 0.0011(9) C7 0.0234(9) 0.0266(10) 0.0179(9) -0.0026(8) 0.0095(8) 0.0007(8) C8 0.0240(9) 0.0203(9) 0.0181(9) -0.0019(7) 0.0096(8) 0.0000(7) C9 0.0292(10) 0.0293(11) 0.0187(9) -0.0047(8) 0.0101(8) 0.0050(8) C10 0.0279(10) 0.0326(11) 0.0187(9) -0.0033(8) 0.0052(8) 0.0083(8) C11 0.0233(10) 0.0270(10) 0.0210(10) 0.0009(8) 0.0056(8) 0.0051(8) C12 0.0206(9) 0.0254(10) 0.0244(10) 0.0005(7) 0.0098(8) 0.0005(8) C13 0.0254(10) 0.0306(11) 0.0219(10) -0.0021(8) 0.0110(8) 0.0057(8) C14 0.0238(10) 0.0287(10) 0.0181(9) -0.0007(8) 0.0068(8) 0.0060(8) C15 0.0204(9) 0.0176(9) 0.0162(9) 0.0005(7) 0.0072(7) -0.0003(7) C16 0.0230(9) 0.0213(9) 0.0192(9) 0.0002(7) 0.0076(8) 0.0030(7) C17 0.0223(10) 0.0493(15) 0.0259(11) -0.0045(10) 0.0034(9) 0.0073(10) C18 0.0319(11) 0.0231(10) 0.0276(11) 0.0021(8) 0.0158(9) -0.0012(8) C19 0.0194(9) 0.0242(10) 0.0189(9) -0.0008(7) 0.0063(7) -0.0009(7) C20 0.0224(9) 0.0272(11) 0.0232(10) -0.0011(8) 0.0099(8) -0.0048(8) C21 0.0210(9) 0.0325(11) 0.0216(10) -0.0022(8) 0.0103(8) -0.0016(8) C22 0.0220(9) 0.0282(10) 0.0244(10) -0.0006(8) 0.0103(8) 0.0040(8) C23 0.0267(10) 0.0247(10) 0.0325(11) -0.0002(8) 0.0125(9) 0.0057(8) C24 0.0363(12) 0.0222(10) 0.0412(13) 0.0022(9) 0.0227(10) 0.0012(9) C25 0.0299(11) 0.0264(11) 0.0318(11) 0.0016(8) 0.0182(9) 0.0009(8) C26 0.0194(9) 0.0226(9) 0.0184(9) 0.0005(7) 0.0063(7) 0.0021(7) C27 0.0177(9) 0.0270(10) 0.0179(9) -0.0007(7) 0.0060(7) 0.0007(7) C28 0.0462(15) 0.0342(13) 0.0480(16) -0.0078(11) 0.0270(13) 0.0066(11) C29 0.0242(10) 0.0384(12) 0.0236(10) 0.0019(9) 0.0038(9) 0.0095(9) C30 0.0207(9) 0.0295(11) 0.0279(10) 0.0007(8) 0.0083(8) 0.0096(8) C31 0.0194(10) 0.0334(12) 0.0383(12) 0.0027(8) 0.0081(9) 0.0129(10) C32 0.0223(10) 0.0263(11) 0.0500(14) 0.0046(8) 0.0184(10) 0.0093(10) C33 0.0286(10) 0.0212(10) 0.0459(13) 0.0021(8) 0.0236(10) 0.0018(9) C34 0.0341(11) 0.0191(10) 0.0376(12) -0.0033(8) 0.0222(10) -0.0019(8) C35 0.0259(10) 0.0216(10) 0.0309(11) 0.0006(8) 0.0124(9) -0.0012(8) C36 0.0226(9) 0.0210(9) 0.0303(11) 0.0019(7) 0.0130(8) 0.0004(8) C37 0.0210(9) 0.0208(9) 0.0285(10) 0.0004(7) 0.0134(8) 0.0039(8) C38 0.0236(10) 0.0200(10) 0.0395(12) 0.0007(7) 0.0182(9) 0.0052(8) C39 0.0497(15) 0.0365(14) 0.0554(17) 0.0015(12) 0.0364(14) -0.0094(12) #============================================================================== _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 2.2227(19) yes . . Zn1 N2 2.2260(17) yes . . Zn1 N3 2.1853(15) yes . . Zn1 N4 2.2085(13) yes . . Zn1 N5 2.196(2) yes . . Zn1 N6 2.2357(17) yes . . Cl1 O4 1.4343(16) yes . . Cl1 O5 1.440(2) yes . . Cl1 O6 1.4337(18) yes . . Cl1 O7 1.4366(17) yes . . Cl2 O8 1.432(3) yes . . Cl2 O9 1.348(6) yes . . Cl2 O10 1.363(8) yes . . Cl2 O11 1.395(8) yes . . Cl2 O12 1.476(11) yes . . Cl2 O13 1.283(19) yes . . Cl2 O14 1.480(6) yes . . O1 C12 1.361(3) yes . . O1 C17 1.436(3) yes . . O2 C23 1.353(3) yes . . O2 C28 1.433(5) yes . . O3 C34 1.360(3) yes . . O3 C39 1.440(4) yes . . O9 O13 0.87(3) yes . . O10 O11 1.428(17) yes . . O10 O12 1.499(12) yes . . O11 O14 0.977(15) yes . . O12 O13 1.37(3) yes . . N1 C1 1.489(3) yes . . N1 C6 1.480(3) yes . . N1 C7 1.468(3) yes . . N2 C2 1.476(3) yes . . N2 C3 1.490(3) yes . . N2 C18 1.470(4) yes . . N3 C4 1.476(4) yes . . N3 C5 1.494(4) yes . . N3 C29 1.471(3) yes . . N4 C8 1.333(3) yes . . N4 C15 1.380(3) yes . . N5 C19 1.330(3) yes . . N5 C26 1.382(3) yes . . N6 C30 1.332(3) yes . . N6 C37 1.376(3) yes . . C1 C2 1.530(4) yes . . C3 C4 1.523(3) yes . . C5 C6 1.529(3) yes . . C7 C8 1.510(3) yes . . C8 C9 1.405(3) yes . . C9 C10 1.369(3) yes . . C10 C16 1.410(4) yes . . C11 C12 1.363(4) yes . . C11 C16 1.417(3) yes . . C12 C13 1.412(3) yes . . C13 C14 1.363(3) yes . . C14 C15 1.415(4) yes . . C15 C16 1.419(3) yes . . C18 C19 1.510(3) yes . . C19 C20 1.412(4) yes . . C20 C21 1.369(4) yes . . C21 C27 1.415(4) yes . . C22 C23 1.367(4) yes . . C22 C27 1.416(3) yes . . C23 C24 1.416(4) yes . . C24 C25 1.363(4) yes . . C25 C26 1.411(4) yes . . C26 C27 1.420(4) yes . . C29 C30 1.504(4) yes . . C30 C31 1.409(4) yes . . C31 C32 1.366(4) yes . . C32 C38 1.411(3) yes . . C33 C34 1.367(3) yes . . C33 C38 1.417(4) yes . . C34 C35 1.425(4) yes . . C35 C36 1.359(3) yes . . C36 C37 1.418(3) yes . . C37 C38 1.421(3) yes . . C1 H1 0.93(3) no . . C1 H2 0.97(2) no . . C2 H3 1.00(2) no . . C2 H4 0.98(3) no . . C3 H5 1.00(3) no . . C3 H6 0.94(3) no . . C4 H7 0.98(3) no . . C4 H8 0.96(3) no . . C5 H9 0.96(3) no . . C5 H10 1.00(3) no . . C6 H11 0.96(3) no . . C6 H12 0.98(3) no . . C7 H13 0.98(3) no . . C7 H14 0.96(3) no . . C9 H15 0.89(3) no . . C10 H16 0.98(3) no . . C11 H17 0.93(3) no . . C13 H18 0.95(3) no . . C14 H19 0.92(3) no . . C17 H20 0.96(4) no . . C17 H21 0.98(4) no . . C17 H22 1.01(3) no . . C18 H23 0.93(3) no . . C18 H24 0.96(3) no . . C20 H25 0.92(3) no . . C21 H26 0.96(3) no . . C22 H27 0.92(4) no . . C24 H28 0.91(3) no . . C25 H29 0.96(4) no . . C28 H30 0.99(3) no . . C28 H31 0.93(3) no . . C28 H32 0.98(4) no . . C29 H33 0.99(3) no . . C29 H34 0.99(3) no . . C31 H35 0.91(3) no . . C32 H36 0.96(3) no . . C33 H37 0.96(3) no . . C35 H38 0.92(3) no . . C36 H39 0.93(3) no . . C39 H40 0.99(4) no . . C39 H41 0.97(3) no . . C39 H42 0.96(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 N1 Zn1 N2 79.16(7) yes . . . N1 Zn1 N3 80.17(7) yes . . . N1 Zn1 N4 77.90(6) yes . . . N1 Zn1 N5 156.65(6) yes . . . N1 Zn1 N6 94.60(7) yes . . . N2 Zn1 N3 79.57(7) yes . . . N2 Zn1 N4 96.93(6) yes . . . N2 Zn1 N5 77.51(7) yes . . . N2 Zn1 N6 156.56(6) yes . . . N3 Zn1 N4 158.06(8) yes . . . N3 Zn1 N5 96.56(7) yes . . . N3 Zn1 N6 77.09(7) yes . . . N4 Zn1 N5 103.86(6) yes . . . N4 Zn1 N6 103.87(6) yes . . . N5 Zn1 N6 107.28(7) yes . . . O4 Cl1 O5 110.23(12) yes . . . O4 Cl1 O6 109.03(11) yes . . . O4 Cl1 O7 109.99(9) yes . . . O5 Cl1 O6 109.51(12) yes . . . O5 Cl1 O7 108.89(10) yes . . . O6 Cl1 O7 109.19(13) yes . . . O8 Cl2 O9 113.1(4) yes . . . O8 Cl2 O10 110.6(3) yes . . . O8 Cl2 O11 114.8(6) yes . . . O8 Cl2 O12 101.3(5) yes . . . O8 Cl2 O13 118.0(7) yes . . . O8 Cl2 O14 100.7(3) yes . . . O9 Cl2 O10 135.0(5) yes . . . O9 Cl2 O11 106.8(6) yes . . . O9 Cl2 O12 97.4(5) yes . . . O9 Cl2 O13 38.3(10) yes . . . O9 Cl2 O14 80.2(4) yes . . . O10 Cl2 O11 62.3(7) yes . . . O10 Cl2 O12 63.6(7) yes . . . O10 Cl2 O13 109.1(9) yes . . . O10 Cl2 O14 101.9(5) yes . . . O11 Cl2 O12 122.3(8) yes . . . O11 Cl2 O13 125.2(9) yes . . . O11 Cl2 O14 39.6(7) yes . . . O12 Cl2 O13 59.0(10) yes . . . O12 Cl2 O14 156.9(7) yes . . . O13 Cl2 O14 115.1(9) yes . . . C12 O1 C17 116.85(18) yes . . . C23 O2 C28 117.0(2) yes . . . C34 O3 C39 116.94(18) yes . . . Cl2 O9 O13 66.7(14) yes . . . Cl2 O10 O11 59.9(5) yes . . . Cl2 O10 O12 61.9(6) yes . . . O11 O10 O12 118.5(7) yes . . . Cl2 O11 O10 57.8(5) yes . . . Cl2 O11 O14 74.9(6) yes . . . O10 O11 O14 132.6(8) yes . . . Cl2 O12 O10 54.6(5) yes . . . Cl2 O12 O13 53.4(9) yes . . . O10 O12 O13 97.4(8) yes . . . Cl2 O13 O9 74.9(14) yes . . . Cl2 O13 O12 67.5(11) yes . . . O9 O13 O12 142(2) yes . . . Cl2 O14 O11 65.5(7) yes . . . Zn1 N1 C1 110.79(15) yes . . . Zn1 N1 C6 104.50(13) yes . . . Zn1 N1 C7 105.11(12) yes . . . C1 N1 C6 112.02(15) yes . . . C1 N1 C7 111.57(14) yes . . . C6 N1 C7 112.40(18) yes . . . Zn1 N2 C2 104.93(13) yes . . . Zn1 N2 C3 110.16(13) yes . . . Zn1 N2 C18 105.97(11) yes . . . C2 N2 C3 111.65(16) yes . . . C2 N2 C18 112.54(16) yes . . . C3 N2 C18 111.23(18) yes . . . Zn1 N3 C4 105.93(13) yes . . . Zn1 N3 C5 110.14(12) yes . . . Zn1 N3 C29 105.05(12) yes . . . C4 N3 C5 111.55(18) yes . . . C4 N3 C29 112.33(18) yes . . . C5 N3 C29 111.48(19) yes . . . Zn1 N4 C8 112.29(12) yes . . . Zn1 N4 C15 129.24(14) yes . . . C8 N4 C15 118.18(15) yes . . . Zn1 N5 C19 113.30(14) yes . . . Zn1 N5 C26 128.30(15) yes . . . C19 N5 C26 118.39(19) yes . . . Zn1 N6 C30 111.18(14) yes . . . Zn1 N6 C37 129.10(11) yes . . . C30 N6 C37 118.40(18) yes . . . N1 C1 C2 111.97(18) yes . . . N2 C2 C1 110.83(17) yes . . . N2 C3 C4 112.01(17) yes . . . N3 C4 C3 110.96(17) yes . . . N3 C5 C6 113.54(16) yes . . . N1 C6 C5 110.2(2) yes . . . N1 C7 C8 110.74(19) yes . . . N4 C8 C7 117.04(15) yes . . . N4 C8 C9 122.99(19) yes . . . C7 C8 C9 119.9(2) yes . . . C8 C9 C10 119.2(3) yes . . . C9 C10 C16 120.06(18) yes . . . C12 C11 C16 119.97(17) yes . . . O1 C12 C11 125.68(16) yes . . . O1 C12 C13 114.4(2) yes . . . C11 C12 C13 119.95(19) yes . . . C12 C13 C14 121.1(3) yes . . . C13 C14 C15 120.70(17) yes . . . N4 C15 C14 120.08(15) yes . . . N4 C15 C16 121.9(2) yes . . . C14 C15 C16 117.91(18) yes . . . C10 C16 C11 122.18(17) yes . . . C10 C16 C15 117.45(18) yes . . . C11 C16 C15 120.3(2) yes . . . N2 C18 C19 111.17(17) yes . . . N5 C19 C18 117.7(2) yes . . . N5 C19 C20 122.85(19) yes . . . C18 C19 C20 119.4(2) yes . . . C19 C20 C21 119.4(2) yes . . . C20 C21 C27 119.8(3) yes . . . C23 C22 C27 119.7(3) yes . . . O2 C23 C22 126.0(3) yes . . . O2 C23 C24 114.2(3) yes . . . C22 C23 C24 119.9(3) yes . . . C23 C24 C25 121.2(3) yes . . . C24 C25 C26 120.6(3) yes . . . N5 C26 C25 120.0(2) yes . . . N5 C26 C27 121.93(19) yes . . . C25 C26 C27 118.03(19) yes . . . C21 C27 C22 121.9(3) yes . . . C21 C27 C26 117.53(19) yes . . . C22 C27 C26 120.53(19) yes . . . N3 C29 C30 108.91(18) yes . . . N6 C30 C29 116.6(2) yes . . . N6 C30 C31 122.8(2) yes . . . C29 C30 C31 120.58(17) yes . . . C30 C31 C32 119.41(18) yes . . . C31 C32 C38 119.8(3) yes . . . C34 C33 C38 119.3(3) yes . . . O3 C34 C33 125.7(3) yes . . . O3 C34 C35 113.57(17) yes . . . C33 C34 C35 120.7(3) yes . . . C34 C35 C36 120.38(18) yes . . . C35 C36 C37 120.7(2) yes . . . N6 C37 C36 119.98(19) yes . . . N6 C37 C38 121.68(16) yes . . . C36 C37 C38 118.32(19) yes . . . C32 C38 C33 122.0(2) yes . . . C32 C38 C37 117.7(2) yes . . . C33 C38 C37 120.30(17) yes . . . N1 C1 H1 110.9(16) no . . . N1 C1 H2 108.5(15) no . . . C2 C1 H1 108.7(17) no . . . C2 C1 H2 110.3(18) no . . . H1 C1 H2 106(2) no . . . N2 C2 H3 106.9(15) no . . . N2 C2 H4 112.0(16) no . . . C1 C2 H3 110.2(17) no . . . C1 C2 H4 109.9(17) no . . . H3 C2 H4 106.9(19) no . . . N2 C3 H5 107.6(12) no . . . N2 C3 H6 109.2(14) no . . . C4 C3 H5 111.0(14) no . . . C4 C3 H6 108.9(15) no . . . H5 C3 H6 108(3) no . . . N3 C4 H7 111.3(18) no . . . N3 C4 H8 108.0(16) no . . . C3 C4 H7 108.2(15) no . . . C3 C4 H8 109.6(16) no . . . H7 C4 H8 109(3) no . . . N3 C5 H9 110(2) no . . . N3 C5 H10 110.9(17) no . . . C6 C5 H9 108.3(16) no . . . C6 C5 H10 108.2(17) no . . . H9 C5 H10 106(2) no . . . N1 C6 H11 107.4(12) no . . . N1 C6 H12 112.5(14) no . . . C5 C6 H11 110.7(13) no . . . C5 C6 H12 108.8(13) no . . . H11 C6 H12 107(3) no . . . N1 C7 H13 109.5(12) no . . . N1 C7 H14 111.9(13) no . . . C8 C7 H13 107.5(14) no . . . C8 C7 H14 111.1(13) no . . . H13 C7 H14 106(3) no . . . C8 C9 H15 118.1(15) no . . . C10 C9 H15 122.7(15) no . . . C9 C10 H16 121.6(19) no . . . C16 C10 H16 118.4(19) no . . . C12 C11 H17 121(2) no . . . C16 C11 H17 119(2) no . . . C12 C13 H18 117.4(13) no . . . C14 C13 H18 121.6(13) no . . . C13 C14 H19 118.6(17) no . . . C15 C14 H19 120.6(18) no . . . O1 C17 H20 109.5(15) no . . . O1 C17 H21 105.6(16) no . . . O1 C17 H22 115.0(15) no . . . H20 C17 H21 110(3) no . . . H20 C17 H22 106(3) no . . . H21 C17 H22 110(3) no . . . N2 C18 H23 112.4(16) no . . . N2 C18 H24 107(2) no . . . C19 C18 H23 109.6(16) no . . . C19 C18 H24 108.5(16) no . . . H23 C18 H24 108(2) no . . . C19 C20 H25 117.6(19) no . . . C21 C20 H25 123.0(19) no . . . C20 C21 H26 121.5(14) no . . . C27 C21 H26 118.7(14) no . . . C23 C22 H27 124.4(17) no . . . C27 C22 H27 115.8(17) no . . . C23 C24 H28 117(2) no . . . C25 C24 H28 122(2) no . . . C24 C25 H29 121.0(16) no . . . C26 C25 H29 118.4(16) no . . . O2 C28 H30 112(3) no . . . O2 C28 H31 112(2) no . . . O2 C28 H32 106(3) no . . . H30 C28 H31 108(3) no . . . H30 C28 H32 110(3) no . . . H31 C28 H32 109(3) no . . . N3 C29 H33 109.0(14) no . . . N3 C29 H34 112.8(16) no . . . C30 C29 H33 109.6(14) no . . . C30 C29 H34 110.8(18) no . . . H33 C29 H34 106(3) no . . . C30 C31 H35 119(2) no . . . C32 C31 H35 122(2) no . . . C31 C32 H36 122.3(15) no . . . C38 C32 H36 117.8(15) no . . . C34 C33 H37 120.5(14) no . . . C38 C33 H37 120.1(14) no . . . C34 C35 H38 120.0(19) no . . . C36 C35 H38 119.6(19) no . . . C35 C36 H39 120.9(14) no . . . C37 C36 H39 118.4(14) no . . . O3 C39 H40 110.2(19) no . . . O3 C39 H41 111(2) no . . . O3 C39 H42 105(2) no . . . H40 C39 H41 105(3) no . . . H40 C39 H42 112(3) no . . . H41 C39 H42 113(3) 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 -31.18(8) no . . . . N1 Zn1 N2 C3 89.13(11) no . . . . N1 Zn1 N2 C18 -150.46(9) no . . . . N2 Zn1 N1 C1 7.59(7) no . . . . N2 Zn1 N1 C6 -113.24(9) no . . . . N2 Zn1 N1 C7 128.24(9) no . . . . N1 Zn1 N3 C4 -111.20(11) no . . . . N1 Zn1 N3 C5 9.56(10) no . . . . N1 Zn1 N3 C29 129.73(12) no . . . . N3 Zn1 N1 C1 88.74(9) no . . . . N3 Zn1 N1 C6 -32.09(9) no . . . . N3 Zn1 N1 C7 -150.61(10) no . . . . N1 Zn1 N4 C8 -9.20(10) no . . . . N1 Zn1 N4 C15 164.42(14) no . . . . N4 Zn1 N1 C1 -92.00(9) no . . . . N4 Zn1 N1 C6 147.17(10) no . . . . N4 Zn1 N1 C7 28.65(9) no . . . . N1 Zn1 N5 C19 -9.48(18) no . . . . N1 Zn1 N5 C26 169.66(9) no . . . . N5 Zn1 N1 C1 4.98(17) no . . . . N5 Zn1 N1 C6 -115.85(13) no . . . . N5 Zn1 N1 C7 125.63(12) no . . . . N1 Zn1 N6 C30 -90.21(11) no . . . . N1 Zn1 N6 C37 76.21(14) no . . . . N6 Zn1 N1 C1 164.77(8) no . . . . N6 Zn1 N1 C6 43.94(9) no . . . . N6 Zn1 N1 C7 -74.58(9) no . . . . N2 Zn1 N3 C4 -30.53(10) no . . . . N2 Zn1 N3 C5 90.23(11) no . . . . N2 Zn1 N3 C29 -149.60(12) no . . . . N3 Zn1 N2 C2 -113.05(10) no . . . . N3 Zn1 N2 C3 7.26(11) no . . . . N3 Zn1 N2 C18 127.68(10) no . . . . N2 Zn1 N4 C8 -86.50(11) no . . . . N2 Zn1 N4 C15 87.11(13) no . . . . N4 Zn1 N2 C2 45.03(10) no . . . . N4 Zn1 N2 C3 165.34(11) no . . . . N4 Zn1 N2 C18 -74.24(9) no . . . . N2 Zn1 N5 C19 -12.11(8) no . . . . N2 Zn1 N5 C26 167.03(11) no . . . . N5 Zn1 N2 C2 147.76(9) no . . . . N5 Zn1 N2 C3 -91.93(11) no . . . . N5 Zn1 N2 C18 28.48(8) no . . . . N2 Zn1 N6 C30 -17.0(3) no . . . . N2 Zn1 N6 C37 149.45(14) no . . . . N6 Zn1 N2 C2 -107.53(16) no . . . . N6 Zn1 N2 C3 12.8(3) no . . . . N6 Zn1 N2 C18 133.20(15) no . . . . N3 Zn1 N4 C8 -7.2(3) no . . . . N3 Zn1 N4 C15 166.38(15) no . . . . N4 Zn1 N3 C4 -113.14(18) no . . . . N4 Zn1 N3 C5 7.6(3) no . . . . N4 Zn1 N3 C29 127.78(16) no . . . . N3 Zn1 N5 C19 -89.87(9) no . . . . N3 Zn1 N5 C26 89.27(11) no . . . . N5 Zn1 N3 C4 45.44(11) no . . . . N5 Zn1 N3 C5 166.20(11) no . . . . N5 Zn1 N3 C29 -73.64(11) no . . . . N3 Zn1 N6 C30 -11.41(11) no . . . . N3 Zn1 N6 C37 155.02(16) no . . . . N6 Zn1 N3 C4 151.72(12) no . . . . N6 Zn1 N3 C5 -87.52(12) no . . . . N6 Zn1 N3 C29 32.65(11) no . . . . N4 Zn1 N5 C19 82.05(9) no . . . . N4 Zn1 N5 C26 -98.80(11) no . . . . N5 Zn1 N4 C8 -165.30(10) no . . . . N5 Zn1 N4 C15 8.32(14) no . . . . N4 Zn1 N6 C30 -168.87(11) no . . . . N4 Zn1 N6 C37 -2.44(16) no . . . . N6 Zn1 N4 C8 82.61(11) no . . . . N6 Zn1 N4 C15 -103.77(13) no . . . . N5 Zn1 N6 C30 81.54(12) no . . . . N5 Zn1 N6 C37 -112.03(14) no . . . . N6 Zn1 N5 C19 -168.35(8) no . . . . N6 Zn1 N5 C26 10.80(11) no . . . . O8 Cl2 O9 O13 -106.6(5) no . . . . O8 Cl2 O10 O11 -108.02(15) no . . . . O8 Cl2 O10 O12 92.7(3) no . . . . O8 Cl2 O11 O10 101.3(4) no . . . . O8 Cl2 O11 O14 -76.2(8) no . . . . O8 Cl2 O12 O10 -107.6(3) no . . . . O8 Cl2 O12 O13 116.0(3) no . . . . O8 Cl2 O13 O9 92.4(10) no . . . . O8 Cl2 O13 O12 -86.6(7) no . . . . O8 Cl2 O14 O11 116.2(4) no . . . . O9 Cl2 O10 O11 86.4(7) no . . . . O9 Cl2 O10 O12 -72.9(6) no . . . . O10 Cl2 O9 O13 58.7(8) no . . . . O9 Cl2 O11 O10 -132.5(5) no . . . . O9 Cl2 O11 O14 50.0(9) no . . . . O11 Cl2 O9 O13 126.2(7) no . . . . O9 Cl2 O12 O10 137.0(4) no . . . . O9 Cl2 O12 O13 0.6(6) no . . . . O12 Cl2 O9 O13 -0.9(8) no . . . . O9 Cl2 O13 O9 0.0(6) no . . . . O9 Cl2 O13 O12 -179.0(14) no . . . . O13 Cl2 O9 O13 0.0(11) no . . . . O9 Cl2 O14 O11 -131.9(6) no . . . . O14 Cl2 O9 O13 155.9(6) no . . . . O10 Cl2 O11 O10 -0.0(4) no . . . . O10 Cl2 O11 O14 -177.5(10) no . . . . O11 Cl2 O10 O11 0.0(6) no . . . . O11 Cl2 O10 O12 -159.3(7) no . . . . O10 Cl2 O12 O10 0.0(3) no . . . . O10 Cl2 O12 O13 -136.4(6) no . . . . O12 Cl2 O10 O11 159.3(5) no . . . . O12 Cl2 O10 O12 0.0(5) no . . . . O10 Cl2 O13 O9 -140.2(8) no . . . . O10 Cl2 O13 O12 40.8(7) no . . . . O13 Cl2 O10 O11 120.5(9) no . . . . O13 Cl2 O10 O12 -38.7(9) no . . . . O10 Cl2 O14 O11 2.3(5) no . . . . O14 Cl2 O10 O11 -1.6(4) no . . . . O14 Cl2 O10 O12 -160.9(3) no . . . . O11 Cl2 O12 O10 21.8(7) no . . . . O11 Cl2 O12 O13 -114.6(7) no . . . . O12 Cl2 O11 O10 -22.0(7) no . . . . O12 Cl2 O11 O14 160.5(5) no . . . . O11 Cl2 O13 O9 -71.1(14) no . . . . O11 Cl2 O13 O12 109.9(10) no . . . . O13 Cl2 O11 O10 -94.7(12) no . . . . O13 Cl2 O11 O14 87.8(14) no . . . . O11 Cl2 O14 O11 -0.0(9) no . . . . O14 Cl2 O11 O10 177.5(10) no . . . . O14 Cl2 O11 O14 -0.0(4) no . . . . O12 Cl2 O13 O9 179.0(14) no . . . . O12 Cl2 O13 O12 0.0(7) no . . . . O13 Cl2 O12 O10 136.4(10) no . . . . O13 Cl2 O12 O13 0.0(8) no . . . . O12 Cl2 O14 O11 -46.0(12) no . . . . O14 Cl2 O12 O10 54.7(10) no . . . . O14 Cl2 O12 O13 -81.7(12) no . . . . O13 Cl2 O14 O11 -115.6(9) no . . . . O14 Cl2 O13 O9 -26.4(12) no . . . . O14 Cl2 O13 O12 154.6(4) no . . . . C17 O1 C12 C11 -10.6(3) no . . . . C17 O1 C12 C13 168.75(17) no . . . . C28 O2 C23 C22 -11.3(3) no . . . . C28 O2 C23 C24 168.53(16) no . . . . C39 O3 C34 C33 2.6(4) no . . . . C39 O3 C34 C35 -179.41(19) no . . . . Cl2 O9 O13 Cl2 0.00(3) no . . . . Cl2 O9 O13 O12 2(2) no . . . . Cl2 O10 O11 Cl2 0.00(4) no . . . . Cl2 O10 O11 O14 3.3(13) no . . . . Cl2 O10 O12 Cl2 -0.00(4) no . . . . Cl2 O10 O12 O13 34.0(6) no . . . . O11 O10 O12 Cl2 -20.4(8) no . . . . O11 O10 O12 O13 13.6(12) no . . . . O12 O10 O11 Cl2 20.8(9) no . . . . O12 O10 O11 O14 24(2) no . . . . Cl2 O11 O14 Cl2 -0.00(3) no . . . . O10 O11 O14 Cl2 -2.9(13) no . . . . Cl2 O12 O13 Cl2 -0.00(4) no . . . . Cl2 O12 O13 O9 -2(3) no . . . . O10 O12 O13 Cl2 -34.5(8) no . . . . O10 O12 O13 O9 -36(3) no . . . . Zn1 N1 C1 C2 17.39(15) no . . . . Zn1 N1 C6 C5 49.48(16) no . . . . Zn1 N1 C7 C8 -43.75(15) no . . . . C1 N1 C6 C5 -70.5(2) no . . . . C6 N1 C1 C2 133.66(16) no . . . . C1 N1 C7 C8 76.4(2) no . . . . C7 N1 C1 C2 -99.34(19) no . . . . C6 N1 C7 C8 -156.82(15) no . . . . C7 N1 C6 C5 162.92(15) no . . . . Zn1 N2 C2 C1 50.76(14) no . . . . Zn1 N2 C3 C4 17.4(3) no . . . . Zn1 N2 C18 C19 -40.73(16) no . . . . C2 N2 C3 C4 133.53(19) no . . . . C3 N2 C2 C1 -68.6(2) no . . . . C2 N2 C18 C19 -154.87(14) no . . . . C18 N2 C2 C1 165.53(14) no . . . . C3 N2 C18 C19 78.99(18) no . . . . C18 N2 C3 C4 -99.8(2) no . . . . Zn1 N3 C4 C3 49.96(18) no . . . . Zn1 N3 C5 C6 14.9(2) no . . . . Zn1 N3 C29 C30 -49.07(19) no . . . . C4 N3 C5 C6 132.22(16) no . . . . C5 N3 C4 C3 -69.88(19) no . . . . C4 N3 C29 C30 -163.76(16) no . . . . C29 N3 C4 C3 164.12(15) no . . . . C5 N3 C29 C30 70.20(19) no . . . . C29 N3 C5 C6 -101.31(17) no . . . . Zn1 N4 C8 C7 -13.1(2) no . . . . Zn1 N4 C8 C9 170.31(12) no . . . . Zn1 N4 C15 C14 13.8(3) no . . . . Zn1 N4 C15 C16 -169.47(11) no . . . . C8 N4 C15 C14 -172.91(16) no . . . . C8 N4 C15 C16 3.8(3) no . . . . C15 N4 C8 C7 172.50(15) no . . . . C15 N4 C8 C9 -4.1(3) no . . . . Zn1 N5 C19 C18 -7.58(16) no . . . . Zn1 N5 C19 C20 176.70(10) no . . . . Zn1 N5 C26 C25 5.0(2) no . . . . Zn1 N5 C26 C27 -178.27(8) no . . . . C19 N5 C26 C25 -175.94(13) no . . . . C19 N5 C26 C27 0.8(2) no . . . . C26 N5 C19 C18 173.19(12) no . . . . C26 N5 C19 C20 -2.5(2) no . . . . Zn1 N6 C30 C29 -13.3(3) no . . . . Zn1 N6 C30 C31 166.90(15) no . . . . Zn1 N6 C37 C36 20.8(3) no . . . . Zn1 N6 C37 C38 -160.94(12) no . . . . C30 N6 C37 C36 -173.62(18) no . . . . C30 N6 C37 C38 4.7(3) no . . . . C37 N6 C30 C29 178.66(17) no . . . . C37 N6 C30 C31 -1.1(4) no . . . . N1 C1 C2 N2 -47.05(19) no . . . . N2 C3 C4 N3 -46.0(3) no . . . . N3 C5 C6 N1 -44.8(3) no . . . . N1 C7 C8 N4 40.3(3) no . . . . N1 C7 C8 C9 -142.97(16) no . . . . N4 C8 C9 C10 1.1(3) no . . . . C7 C8 C9 C10 -175.40(17) no . . . . C8 C9 C10 C16 2.3(4) no . . . . C9 C10 C16 C11 175.57(19) no . . . . C9 C10 C16 C15 -2.4(3) no . . . . C12 C11 C16 C10 -175.35(18) no . . . . C12 C11 C16 C15 2.6(3) no . . . . C16 C11 C12 O1 177.89(18) no . . . . C16 C11 C12 C13 -1.4(3) no . . . . O1 C12 C13 C14 -179.83(17) no . . . . C11 C12 C13 C14 -0.5(4) no . . . . C12 C13 C14 C15 1.2(4) no . . . . C13 C14 C15 N4 176.88(18) no . . . . C13 C14 C15 C16 0.0(3) no . . . . N4 C15 C16 C10 -0.6(3) no . . . . N4 C15 C16 C11 -178.67(16) no . . . . C14 C15 C16 C10 176.16(17) no . . . . C14 C15 C16 C11 -1.9(3) no . . . . N2 C18 C19 N5 34.2(2) no . . . . N2 C18 C19 C20 -149.92(14) no . . . . N5 C19 C20 C21 1.8(3) no . . . . C18 C19 C20 C21 -173.82(14) no . . . . C19 C20 C21 C27 0.6(3) no . . . . C20 C21 C27 C22 176.67(14) no . . . . C20 C21 C27 C26 -2.2(3) no . . . . C23 C22 C27 C21 -177.79(14) no . . . . C23 C22 C27 C26 1.0(3) no . . . . C27 C22 C23 O2 178.95(15) no . . . . C27 C22 C23 C24 -0.9(3) no . . . . O2 C23 C24 C25 -179.51(15) no . . . . C22 C23 C24 C25 0.4(3) no . . . . C23 C24 C25 C26 0.1(3) no . . . . C24 C25 C26 N5 176.88(15) no . . . . C24 C25 C26 C27 -0.0(3) no . . . . N5 C26 C27 C21 1.5(3) no . . . . N5 C26 C27 C22 -177.37(13) no . . . . C25 C26 C27 C21 178.32(13) no . . . . C25 C26 C27 C22 -0.5(3) no . . . . N3 C29 C30 N6 43.5(3) no . . . . N3 C29 C30 C31 -136.69(19) no . . . . N6 C30 C31 C32 -2.1(4) no . . . . C29 C30 C31 C32 178.1(2) no . . . . C30 C31 C32 C38 1.9(4) no . . . . C31 C32 C38 C33 -179.5(2) no . . . . C31 C32 C38 C37 1.4(4) no . . . . C34 C33 C38 C32 -177.2(2) no . . . . C34 C33 C38 C37 1.9(4) no . . . . C38 C33 C34 O3 -178.8(2) no . . . . C38 C33 C34 C35 3.3(4) no . . . . O3 C34 C35 C36 177.09(18) no . . . . C33 C34 C35 C36 -4.8(4) no . . . . C34 C35 C36 C37 0.9(4) no . . . . C35 C36 C37 N6 -177.47(19) no . . . . C35 C36 C37 C38 4.2(3) no . . . . N6 C37 C38 C32 -4.8(3) no . . . . N6 C37 C38 C33 176.09(18) no . . . . C36 C37 C38 C32 173.49(18) no . . . . C36 C37 C38 C33 -5.6(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 C14 3.537(2) no . . Zn1 C25 3.486(3) no . . Zn1 C36 3.571(2) no . . O2 C25 3.595(4) no . . O3 C36 3.592(3) no . . N1 C3 3.467(3) no . . N2 C5 3.473(3) no . . N3 C1 3.478(3) no . . N4 C1 3.471(3) no . . N4 C2 3.267(3) no . . N4 C10 2.800(3) no . . N4 C36 3.214(3) no . . N5 C3 3.447(3) no . . N5 C4 3.240(3) no . . N5 C14 3.203(2) no . . N5 C21 2.807(4) no . . N6 C5 3.360(3) no . . N6 C6 3.179(3) no . . N6 C25 3.250(4) no . . N6 C32 2.803(3) no . . C1 C3 3.020(4) no . . C1 C5 3.038(3) no . . C1 C8 3.081(3) no . . C2 C7 3.357(4) no . . C2 C8 3.331(3) no . . C3 C5 3.032(4) no . . C3 C19 3.113(4) no . . C4 C18 3.355(3) no . . C4 C19 3.371(3) no . . C5 C30 2.982(4) no . . C6 C29 3.402(4) no . . C6 C30 3.286(4) no . . C8 C16 2.761(3) no . . C8 C36 3.534(3) no . . C9 C15 2.751(4) no . . C11 C14 2.797(3) no . . C11 C17 2.819(3) no . . C12 C15 2.815(3) no . . C13 C16 2.776(4) no . . C14 C26 3.583(3) no . . C19 C27 2.766(3) no . . C20 C26 2.753(4) no . . C22 C25 2.803(4) no . . C22 C28 2.822(4) no . . C23 C26 2.816(3) no . . C24 C27 2.774(4) no . . C30 C38 2.758(4) no . . C31 C37 2.751(3) no . . C33 C36 2.811(4) no . . C33 C39 2.817(4) no . . C34 C37 2.804(3) no . . C35 C38 2.789(3) no . . O1 O10 3.262(10) no . . O1 O12 3.539(14) no . . O1 C7 3.332(3) no . 1_655 O1 C33 3.393(3) no . 1_655 O1 C34 3.471(3) no . 1_655 O1 C37 3.502(3) no . 1_655 O1 C38 3.418(3) no . 1_655 O2 O3 3.243(3) no . 1_554 O2 O9 3.443(7) no . 4_554 O2 O13 3.170(15) no . 4_554 O2 C35 3.304(3) no . 4_554 O2 C39 3.446(3) no . 1_554 O3 O2 3.243(3) no . 1_556 O3 C22 3.311(3) no . 1_556 O3 C23 3.288(3) no . 1_556 O3 C24 3.358(4) no . 4_555 O3 C28 3.376(3) no . 1_556 O4 C3 3.593(4) no . 1_556 O4 C9 3.360(4) no . . O4 C17 3.516(3) no . 1_455 O4 C19 3.503(3) no . 1_556 O4 C20 3.085(3) no . 1_556 O5 C5 3.386(3) no . 3_557 O5 C7 3.535(3) no . . O5 C18 3.278(4) no . 3_657 O5 C20 3.593(3) no . 3_657 O6 C3 3.431(4) no . 3_557 O6 C11 3.423(3) no . 1_455 O7 C3 3.549(4) no . 1_556 O7 C5 3.357(3) no . 3_557 O7 C9 3.539(3) no . 3_658 O7 C10 3.247(3) no . 3_658 O7 C20 3.522(3) no . 3_657 O8 C21 3.543(4) no . 1_556 O8 C22 3.332(4) no . 1_556 O8 C29 3.434(3) no . 1_656 O9 O2 3.443(7) no . 4_555 O9 C28 3.217(11) no . 1_556 O9 C32 3.366(7) no . 4_655 O10 O1 3.262(10) no . . O10 C11 3.352(6) no . . O10 C12 3.227(9) no . . O10 C17 3.163(8) no . . O10 C29 3.544(10) no . 1_656 O10 C39 3.497(8) no . 1_655 O11 C29 3.047(14) no . 1_656 O11 C30 3.464(14) no . 1_656 O11 C31 3.545(15) no . 1_656 O11 C39 3.597(14) no . 1_655 O12 O1 3.539(14) no . . O12 C11 3.475(8) no . . O12 C12 3.152(11) no . . O12 C13 3.269(10) no . . O12 C28 3.462(9) no . 4_555 O13 O2 3.170(15) no . 4_555 O13 C28 3.115(17) no . 4_555 O14 C28 3.573(8) no . 1_556 O14 C29 3.282(7) no . 1_656 O14 C30 3.377(6) no . 1_656 O14 C31 3.068(7) no . 1_656 C3 O4 3.593(4) no . 1_554 C3 O6 3.431(4) no . 3_557 C3 O7 3.549(4) no . 1_554 C5 O5 3.386(3) no . 3_557 C5 O7 3.357(3) no . 3_557 C7 O1 3.332(3) no . 1_455 C7 O5 3.535(3) no . . C9 O4 3.360(4) no . . C9 O7 3.539(3) no . 3_658 C10 O7 3.247(3) no . 3_658 C11 O6 3.423(3) no . 1_655 C11 O10 3.352(6) no . . C11 O12 3.475(8) no . . C12 O10 3.227(9) no . . C12 O12 3.152(11) no . . C13 O12 3.269(10) no . . C17 O4 3.516(3) no . 1_655 C17 O10 3.163(8) no . . C18 O5 3.278(4) no . 3_657 C19 O4 3.503(3) no . 1_554 C20 O4 3.085(3) no . 1_554 C20 O5 3.593(3) no . 3_657 C20 O7 3.522(3) no . 3_657 C21 O8 3.543(4) no . 1_554 C22 O3 3.311(3) no . 1_554 C22 O8 3.332(4) no . 1_554 C23 O3 3.288(3) no . 1_554 C24 O3 3.358(4) no . 4_554 C28 O3 3.376(3) no . 1_554 C28 O9 3.217(11) no . 1_554 C28 O12 3.462(9) no . 4_554 C28 O13 3.115(17) no . 4_554 C28 O14 3.573(8) no . 1_554 C29 O8 3.434(3) no . 1_454 C29 O10 3.544(10) no . 1_454 C29 O11 3.047(14) no . 1_454 C29 O14 3.282(7) no . 1_454 C30 O11 3.464(14) no . 1_454 C30 O14 3.377(6) no . 1_454 C31 O11 3.545(15) no . 1_454 C31 O14 3.068(7) no . 1_454 C32 O9 3.366(7) no . 4_454 C32 C39 3.381(4) no . 4_554 C33 O1 3.393(3) no . 1_455 C34 O1 3.471(3) no . 1_455 C35 O2 3.304(3) no . 4_555 C37 O1 3.502(3) no . 1_455 C38 O1 3.418(3) no . 1_455 C38 C39 3.353(4) no . 4_554 C39 O2 3.446(3) no . 1_556 C39 O10 3.497(8) no . 1_455 C39 O11 3.597(14) no . 1_455 C39 C32 3.381(4) no . 4_555 C39 C38 3.353(4) no . 4_555 Zn1 H2 3.58(3) no . . Zn1 H3 3.09(3) no . . Zn1 H5 3.58(3) no . . Zn1 H8 3.09(3) no . . Zn1 H9 3.56(3) no . . Zn1 H11 3.10(3) no . . Zn1 H13 3.17(3) no . . Zn1 H19 3.09(3) no . . Zn1 H24 3.19(3) no . . Zn1 H29 2.97(3) no . . Zn1 H33 3.10(3) no . . Zn1 H39 3.11(3) no . . O1 H17 2.66(4) no . . O1 H18 2.44(2) no . . O2 H27 2.70(3) no . . O2 H28 2.42(4) no . . O3 H37 2.66(3) no . . O3 H38 2.47(3) no . . N1 H3 2.80(3) no . . N1 H4 3.34(3) no . . N1 H5 3.33(3) no . . N1 H9 2.77(3) no . . N1 H10 3.31(3) no . . N2 H1 3.26(3) no . . N2 H2 2.78(3) no . . N2 H7 3.32(3) no . . N2 H8 2.79(3) no . . N2 H9 3.38(3) no . . N3 H2 3.36(3) no . . N3 H5 2.80(3) no . . N3 H6 3.26(3) no . . N3 H11 2.84(3) no . . N3 H12 3.35(3) no . . N4 H3 2.71(3) no . . N4 H13 2.77(3) no . . N4 H14 3.22(3) no . . N4 H15 3.18(3) no . . N4 H19 2.61(3) no . . N4 H24 3.25(3) no . . N4 H39 2.43(3) no . . N5 H8 2.73(3) no . . N5 H19 2.42(2) no . . N5 H23 3.17(3) no . . N5 H24 2.81(3) no . . N5 H25 3.21(3) no . . N5 H29 2.58(3) no . . N5 H33 3.11(3) no . . N6 H11 2.65(3) no . . N6 H13 3.16(3) no . . N6 H29 2.35(3) no . . N6 H33 2.77(3) no . . N6 H34 3.23(3) no . . N6 H35 3.20(3) no . . N6 H39 2.58(2) no . . C1 H5 2.61(3) no . . C1 H9 2.85(3) no . . C1 H11 3.26(3) no . . C1 H12 2.64(3) no . . C1 H13 3.27(3) no . . C1 H14 2.59(3) no . . C2 H5 2.38(2) no . . C2 H6 2.97(3) no . . C2 H23 2.82(3) no . . C2 H24 2.46(3) no . . C3 H2 2.82(3) no . . C3 H3 3.29(2) no . . C3 H4 2.65(3) no . . C3 H9 2.68(4) no . . C3 H23 2.56(3) no . . C3 H24 3.23(3) no . . C4 H2 3.59(3) no . . C4 H9 2.42(4) no . . C4 H10 3.03(4) no . . C4 H33 2.54(3) no . . C4 H34 2.79(3) no . . C5 H2 2.66(3) no . . C5 H5 2.85(3) no . . C5 H7 2.61(3) no . . C5 H8 3.26(4) no . . C5 H33 3.30(3) no . . C5 H34 2.65(3) no . . C6 H1 2.98(3) no . . C6 H2 2.40(3) no . . C6 H5 3.59(3) no . . C6 H13 2.51(2) no . . C6 H14 2.81(2) no . . C7 H1 2.45(3) no . . C7 H2 3.17(3) no . . C7 H3 3.24(3) no . . C7 H11 2.500(19) no . . C7 H12 2.81(3) no . . C7 H15 2.63(3) no . . C7 H39 3.44(3) no . . C8 H1 3.06(3) no . . C8 H3 2.79(3) no . . C8 H16 3.30(3) no . . C8 H39 2.97(3) no . . C9 H3 3.47(3) no . . C9 H13 2.98(3) no . . C9 H14 2.60(3) no . . C10 H17 2.64(3) no . . C11 H16 2.65(4) no . . C11 H18 3.24(3) no . . C11 H20 2.78(3) no . . C11 H22 2.79(3) no . . C12 H19 3.24(2) no . . C12 H20 2.59(3) no . . C12 H21 3.17(3) no . . C12 H22 2.72(3) no . . C13 H17 3.25(3) no . . C14 H24 3.39(3) no . . C14 H39 3.19(3) no . . C15 H3 3.38(3) no . . C15 H16 3.31(3) no . . C15 H17 3.29(3) no . . C15 H18 3.28(3) no . . C15 H24 3.35(3) no . . C15 H39 2.84(3) no . . C16 H15 3.23(3) no . . C16 H19 3.27(3) no . . C17 H17 2.55(3) no . . C18 H3 2.52(3) no . . C18 H4 2.77(3) no . . C18 H5 3.18(3) no . . C18 H6 2.41(3) no . . C18 H8 3.24(3) no . . C18 H25 2.63(4) no . . C19 H6 3.06(3) no . . C19 H8 2.86(3) no . . C19 H19 3.04(3) no . . C19 H26 3.28(3) no . . C20 H23 2.58(3) no . . C20 H24 2.95(3) no . . C21 H27 2.59(3) no . . C22 H26 2.65(3) no . . C22 H28 3.21(4) no . . C22 H30 2.81(4) no . . C22 H31 2.78(3) no . . C23 H29 3.29(3) no . . C23 H30 2.63(4) no . . C23 H31 2.66(4) no . . C23 H32 3.15(4) no . . C24 H27 3.27(4) no . . C25 H19 3.00(3) no . . C25 H33 3.08(3) no . . C26 H8 3.43(3) no . . C26 H19 2.67(3) no . . C26 H26 3.29(3) no . . C26 H27 3.27(4) no . . C26 H28 3.24(3) no . . C26 H33 3.19(3) no . . C27 H19 3.51(3) no . . C27 H25 3.26(3) no . . C27 H29 3.29(4) no . . C28 H27 2.61(3) no . . C29 H7 2.79(3) no . . C29 H8 2.52(3) no . . C29 H9 3.17(3) no . . C29 H10 2.46(3) no . . C29 H11 3.33(3) no . . C29 H29 3.30(3) no . . C29 H35 2.66(3) no . . C30 H10 2.92(3) no . . C30 H11 2.80(3) no . . C30 H29 2.89(3) no . . C30 H36 3.28(4) no . . C31 H10 3.44(3) no . . C31 H11 3.41(3) no . . C31 H33 3.07(3) no . . C31 H34 2.60(3) no . . C32 H37 2.67(3) no . . C33 H36 2.63(3) no . . C33 H38 3.25(3) no . . C33 H40 2.76(4) no . . C33 H41 2.73(3) no . . C34 H39 3.26(3) no . . C34 H40 2.63(4) no . . C34 H41 2.63(4) no . . C34 H42 3.15(4) no . . C35 H37 3.30(3) no . . C36 H13 3.00(3) no . . C36 H29 3.31(3) no . . C37 H11 3.14(3) no . . C37 H13 3.06(3) no . . C37 H29 2.94(4) no . . C37 H36 3.28(3) no . . C37 H37 3.33(3) no . . C37 H38 3.25(3) no . . C38 H35 3.23(3) no . . C38 H39 3.27(3) no . . C39 H37 2.53(3) no . . H1 H3 2.32(4) no . . H1 H4 2.38(5) no . . H1 H5 3.40(4) no . . H1 H9 3.60(3) no . . H1 H12 2.94(4) no . . H1 H13 3.35(4) no . . H1 H14 2.26(4) no . . H2 H3 2.87(4) no . . H2 H4 2.33(4) no . . H2 H5 2.15(4) no . . H2 H6 3.58(5) no . . H2 H9 2.21(4) no . . H2 H10 3.52(4) no . . H2 H11 3.33(4) no . . H2 H12 2.39(4) no . . H2 H14 3.23(4) no . . H3 H5 3.36(3) no . . H3 H14 3.59(4) no . . H3 H23 3.00(4) no . . H3 H24 2.15(5) no . . H4 H5 2.39(3) no . . H4 H6 2.93(4) no . . H4 H23 2.82(4) no . . H4 H24 2.82(4) no . . H5 H7 2.31(4) no . . H5 H8 2.86(4) no . . H5 H9 2.23(5) no . . H5 H23 3.23(4) no . . H6 H7 2.38(4) no . . H6 H8 2.27(4) no . . H6 H9 3.49(5) no . . H6 H23 2.20(4) no . . H6 H24 3.29(3) no . . H7 H9 2.38(5) no . . H7 H10 2.95(5) no . . H7 H33 2.97(4) no . . H7 H34 2.78(4) no . . H8 H9 3.35(5) no . . H8 H23 3.52(4) no . . H8 H33 2.22(4) no . . H8 H34 2.93(4) no . . H9 H11 2.81(4) no . . H9 H12 2.27(4) no . . H9 H34 3.26(4) no . . H10 H11 2.32(3) no . . H10 H12 2.40(4) no . . H10 H33 3.41(5) no . . H10 H34 2.31(4) no . . H10 H35 3.48(4) no . . H11 H13 2.18(3) no . . H11 H14 2.95(3) no . . H12 H13 2.92(3) no . . H12 H14 2.84(3) no . . H13 H15 3.07(3) no . . H13 H39 2.99(4) no . . H14 H15 2.38(3) no . . H15 H16 2.37(4) no . . H16 H17 2.46(5) no . . H17 H20 2.43(4) no . . H17 H21 3.53(5) no . . H17 H22 2.29(5) no . . H18 H19 2.30(4) no . . H19 H24 3.30(4) no . . H19 H29 3.00(4) no . . H19 H39 3.10(5) no . . H23 H25 2.37(4) no . . H24 H25 3.03(5) no . . H25 H26 2.37(4) no . . H26 H27 2.42(4) no . . H27 H30 2.50(4) no . . H27 H31 2.38(4) no . . H27 H32 3.58(5) no . . H28 H29 2.34(4) no . . H29 H33 2.84(3) no . . H29 H39 3.10(4) no . . H33 H35 3.17(5) no . . H34 H35 2.39(5) no . . H35 H36 2.36(5) no . . H36 H37 2.47(4) no . . H37 H40 2.34(4) no . . H37 H41 2.25(4) no . . H37 H42 3.49(4) no . . H38 H39 2.29(4) no . . Cl1 H2 3.55(2) no . 3_557 Cl1 H5 3.47(3) no . 3_557 Cl1 H6 2.94(3) no . 1_556 Cl1 H9 2.80(3) no . 3_557 Cl1 H14 3.12(3) no . . Cl1 H15 3.33(3) no . . Cl1 H22 3.39(3) no . 1_455 Cl1 H25 3.32(3) no . 3_657 Cl2 H27 3.41(4) no . 1_556 Cl2 H30 3.54(4) no . 1_556 Cl2 H31 3.60(4) no . 1_556 Cl2 H33 3.38(3) no . 1_656 Cl2 H34 3.23(3) no . 1_656 Cl2 H35 3.57(4) no . 1_656 Cl2 H38 3.51(3) no . . Cl2 H40 3.10(4) no . 1_655 O1 H11 3.09(3) no . 1_655 O1 H13 2.46(3) no . 1_655 O1 H14 3.37(3) no . 1_655 O2 H38 3.35(3) no . 4_554 O2 H42 2.72(3) no . 1_554 O3 H21 3.43(3) no . 1_455 O3 H27 3.22(3) no . 1_556 O3 H28 2.45(4) no . 4_555 O3 H31 2.74(3) no . 1_556 O4 H6 2.74(4) no . 1_556 O4 H8 3.49(3) no . 1_556 O4 H14 2.99(3) no . . O4 H15 2.49(4) no . . O4 H22 2.56(3) no . 1_455 O4 H23 3.02(3) no . 1_556 O4 H25 2.68(3) no . 1_556 O5 H1 2.89(3) no . . O5 H2 3.41(3) no . 3_557 O5 H9 2.73(3) no . 3_557 O5 H10 3.33(3) no . 3_557 O5 H12 3.10(3) no . 3_557 O5 H14 2.64(3) no . . O5 H15 3.05(3) no . . O5 H23 2.74(3) no . 3_657 O5 H24 3.02(3) no . 3_657 O5 H25 2.92(3) no . 3_657 O6 H2 2.67(2) no . 3_557 O6 H5 2.47(3) no . 3_557 O6 H6 3.02(3) no . 1_556 O6 H7 3.43(3) no . 1_556 O6 H9 2.71(3) no . 3_557 O6 H14 3.30(3) no . . O6 H17 2.93(3) no . 1_455 O6 H22 3.12(3) no . 1_455 O7 H5 3.46(3) no . 3_557 O7 H6 2.66(3) no . 1_556 O7 H7 3.03(3) no . 3_557 O7 H9 2.62(3) no . 3_557 O7 H10 3.23(3) no . 3_557 O7 H15 3.14(3) no . 3_658 O7 H16 2.46(3) no . 3_658 O7 H23 3.39(2) no . 1_556 O7 H25 2.64(3) no . 3_657 O8 H26 2.72(3) no . 1_556 O8 H27 2.45(4) no . 1_556 O8 H30 3.58(4) no . 1_556 O8 H31 3.49(3) no . 1_556 O8 H33 3.42(3) no . 1_656 O8 H34 2.61(3) no . 1_656 O8 H35 3.14(3) no . 1_656 O8 H38 2.71(3) no . . O9 H27 3.47(4) no . 1_556 O9 H30 2.89(4) no . 1_556 O9 H30 3.32(4) no . 4_555 O9 H31 2.74(4) no . 1_556 O9 H32 3.58(4) no . 1_556 O9 H36 2.50(3) no . 4_655 O9 H37 3.35(3) no . 4_655 O9 H38 3.44(3) no . . O9 H40 3.14(4) no . 1_655 O10 H17 3.39(3) no . . O10 H20 2.38(3) no . . O10 H33 2.89(3) no . 1_656 O10 H34 3.24(3) no . 1_656 O10 H40 2.59(4) no . 1_655 O11 H20 3.28(4) no . . O11 H33 2.48(3) no . 1_656 O11 H34 2.89(3) no . 1_656 O11 H35 3.22(4) no . 1_656 O11 H37 3.30(3) no . 4_655 O11 H40 2.84(4) no . 1_655 O11 H41 3.43(3) no . 4_655 O11 H42 3.55(4) no . 1_655 O12 H18 3.55(3) no . . O12 H20 3.45(3) no . . O12 H30 3.27(3) no . 4_555 O12 H32 2.92(3) no . 4_555 O12 H37 3.55(4) no . 1_655 O12 H38 3.59(4) no . . O12 H40 2.89(4) no . 1_655 O13 H30 2.80(4) no . 4_555 O13 H31 3.39(4) no . 1_556 O13 H32 2.94(3) no . 4_555 O13 H36 2.89(4) no . 4_655 O13 H38 3.36(4) no . . O13 H40 2.84(4) no . 1_655 O14 H27 3.35(3) no . 1_556 O14 H30 2.79(4) no . 1_556 O14 H31 3.48(3) no . 1_556 O14 H33 2.97(3) no . 1_656 O14 H34 3.01(3) no . 1_656 O14 H35 2.62(4) no . 1_656 O14 H36 3.45(3) no . 4_655 O14 H37 2.84(3) no . 4_655 O14 H40 3.40(4) no . 1_655 O14 H41 3.10(3) no . 4_655 C2 H3 2.86(3) no . 3_657 C2 H4 3.45(2) no . 3_657 C4 H16 3.47(3) no . 1_454 C4 H17 3.05(3) no . 1_454 C4 H22 3.52(4) no . 1_454 C6 H18 3.51(3) no . 1_455 C7 H21 3.55(3) no . 1_455 C7 H22 3.45(4) no . 1_455 C8 H4 3.54(3) no . 3_657 C9 H4 3.15(3) no . 3_657 C10 H4 2.99(3) no . 3_657 C10 H7 3.38(3) no . 1_656 C10 H26 3.56(3) no . 1_556 C11 H7 3.33(3) no . 1_656 C12 H11 3.25(3) no . 1_655 C12 H13 3.34(3) no . 1_655 C13 H11 2.99(3) no . 1_655 C13 H12 3.57(3) no . 1_655 C16 H4 3.29(3) no . 3_657 C17 H8 3.20(3) no . 1_656 C17 H13 2.91(3) no . 1_655 C17 H14 3.48(3) no . 1_655 C20 H10 2.97(3) no . 1_655 C20 H22 3.54(3) no . 1_454 C21 H10 3.09(3) no . 1_655 C21 H21 3.14(3) no . 1_454 C21 H34 3.39(3) no . 1_655 C21 H35 3.48(3) no . 1_655 C22 H35 2.85(3) no . 1_655 C22 H38 3.41(3) no . 1_554 C23 H35 3.52(3) no . 1_655 C23 H42 3.08(3) no . 1_554 C24 H31 3.20(3) no . 4_555 C24 H32 3.53(3) no . 4_555 C24 H41 3.22(4) no . 4_554 C24 H42 3.46(3) no . 1_554 C25 H41 3.46(4) no . 4_554 C27 H21 3.28(3) no . 1_454 C27 H35 3.27(3) no . 1_655 C28 H28 3.38(3) no . 4_554 C28 H42 3.44(3) no . 1_554 C30 H41 3.42(3) no . 4_554 C31 H18 3.17(3) no . 1_455 C31 H27 3.52(3) no . 1_455 C31 H30 3.54(3) no . 1_455 C31 H41 3.14(3) no . 4_554 C32 H18 2.75(3) no . 1_455 C32 H40 3.33(4) no . 4_554 C32 H41 3.07(4) no . 4_554 C32 H42 3.21(4) no . 4_554 C33 H18 3.46(3) no . 1_455 C33 H28 3.40(3) no . 4_555 C33 H42 3.05(4) no . 4_554 C34 H21 3.11(3) no . 1_455 C34 H28 2.77(3) no . 4_555 C34 H42 3.50(4) no . 4_554 C35 H21 2.90(4) no . 1_455 C35 H27 3.55(3) no . 1_556 C35 H28 3.31(3) no . 4_555 C36 H21 3.36(4) no . 1_455 C36 H42 3.54(3) no . 4_554 C37 H18 3.53(3) no . 1_455 C37 H41 3.47(3) no . 4_554 C37 H42 3.15(4) no . 4_554 C38 H18 2.93(3) no . 1_455 C38 H40 3.57(3) no . 4_554 C38 H41 3.26(4) no . 4_554 C38 H42 2.81(4) no . 4_554 C39 H28 2.90(4) no . 4_555 C39 H31 3.54(3) no . 1_556 C39 H36 3.57(4) no . 4_555 H1 O5 2.89(3) no . . H1 H3 3.42(4) no . 3_657 H1 H12 3.52(4) no . 3_557 H1 H24 3.16(4) no . 3_657 H2 Cl1 3.55(2) no . 3_557 H2 O5 3.41(3) no . 3_557 H2 O6 2.67(2) no . 3_557 H3 C2 2.86(3) no . 3_657 H3 H1 3.42(4) no . 3_657 H3 H3 2.31(4) no . 3_657 H3 H4 2.54(3) no . 3_657 H3 H24 3.54(4) no . 3_657 H4 C2 3.45(2) no . 3_657 H4 C8 3.54(3) no . 3_657 H4 C9 3.15(3) no . 3_657 H4 C10 2.99(3) no . 3_657 H4 C16 3.29(3) no . 3_657 H4 H3 2.54(3) no . 3_657 H4 H4 3.56(3) no . 3_657 H4 H15 3.51(5) no . 3_657 H4 H16 3.26(4) no . 3_657 H4 H24 3.59(4) no . 3_657 H5 Cl1 3.47(3) no . 3_557 H5 O6 2.47(3) no . 3_557 H5 O7 3.46(3) no . 3_557 H5 H16 3.49(4) no . 3_657 H6 Cl1 2.94(3) no . 1_554 H6 O4 2.74(4) no . 1_554 H6 O6 3.02(3) no . 1_554 H6 O7 2.66(3) no . 1_554 H6 H16 3.40(4) no . 3_657 H7 O6 3.43(3) no . 1_554 H7 O7 3.03(3) no . 3_557 H7 C10 3.38(3) no . 1_454 H7 C11 3.33(3) no . 1_454 H7 H16 2.51(4) no . 1_454 H7 H17 2.49(4) no . 1_454 H7 H22 3.57(5) no . 1_454 H8 O4 3.49(3) no . 1_554 H8 C17 3.20(3) no . 1_454 H8 H17 2.72(4) no . 1_454 H8 H20 2.74(4) no . 1_454 H8 H22 2.71(5) no . 1_454 H9 Cl1 2.80(3) no . 3_557 H9 O5 2.73(3) no . 3_557 H9 O6 2.71(3) no . 3_557 H9 O7 2.62(3) no . 3_557 H9 H25 3.49(4) no . 1_455 H10 O5 3.33(3) no . 3_557 H10 O7 3.23(3) no . 3_557 H10 C20 2.97(3) no . 1_455 H10 C21 3.09(3) no . 1_455 H10 H25 2.84(4) no . 1_455 H10 H26 3.04(3) no . 1_455 H11 O1 3.09(3) no . 1_455 H11 C12 3.25(3) no . 1_455 H11 C13 2.99(3) no . 1_455 H11 H18 2.65(4) no . 1_455 H12 O5 3.10(3) no . 3_557 H12 C13 3.57(3) no . 1_455 H12 H1 3.52(4) no . 3_557 H12 H18 3.59(4) no . 1_455 H13 O1 2.46(3) no . 1_455 H13 C12 3.34(3) no . 1_455 H13 C17 2.91(3) no . 1_455 H13 H21 2.81(4) no . 1_455 H13 H22 2.95(5) no . 1_455 H14 Cl1 3.12(3) no . . H14 O1 3.37(3) no . 1_455 H14 O4 2.99(3) no . . H14 O5 2.64(3) no . . H14 O6 3.30(3) no . . H14 C17 3.48(3) no . 1_455 H14 H21 3.58(4) no . 1_455 H14 H22 3.04(5) no . 1_455 H15 Cl1 3.33(3) no . . H15 O4 2.49(4) no . . H15 O5 3.05(3) no . . H15 O7 3.14(3) no . 3_658 H15 H4 3.51(5) no . 3_657 H15 H22 3.55(5) no . 1_455 H15 H23 3.22(4) no . 3_657 H15 H25 3.16(4) no . 1_556 H15 H26 3.51(4) no . 1_556 H16 O7 2.46(3) no . 3_658 H16 C4 3.47(3) no . 1_656 H16 H4 3.26(4) no . 3_657 H16 H5 3.49(4) no . 3_657 H16 H6 3.40(4) no . 3_657 H16 H7 2.51(4) no . 1_656 H16 H25 3.58(5) no . 1_556 H16 H26 3.45(4) no . 1_556 H17 O6 2.93(3) no . 1_655 H17 O10 3.39(3) no . . H17 C4 3.05(3) no . 1_656 H17 H7 2.49(4) no . 1_656 H17 H8 2.72(4) no . 1_656 H18 O12 3.55(3) no . . H18 C6 3.51(3) no . 1_655 H18 C31 3.17(3) no . 1_655 H18 C32 2.75(3) no . 1_655 H18 C33 3.46(3) no . 1_655 H18 C37 3.53(3) no . 1_655 H18 C38 2.93(3) no . 1_655 H18 H11 2.65(4) no . 1_655 H18 H12 3.59(4) no . 1_655 H18 H36 2.97(4) no . 1_655 H20 O10 2.38(3) no . . H20 O11 3.28(4) no . . H20 O12 3.45(3) no . . H20 H8 2.74(4) no . 1_656 H20 H33 3.00(5) no . 1_656 H21 O3 3.43(3) no . 1_655 H21 C7 3.55(3) no . 1_655 H21 C21 3.14(3) no . 1_656 H21 C27 3.28(3) no . 1_656 H21 C34 3.11(3) no . 1_655 H21 C35 2.90(4) no . 1_655 H21 C36 3.36(4) no . 1_655 H21 H13 2.81(4) no . 1_655 H21 H14 3.58(4) no . 1_655 H21 H26 3.17(4) no . 1_656 H21 H38 3.00(5) no . 1_655 H22 Cl1 3.39(3) no . 1_655 H22 O4 2.56(3) no . 1_655 H22 O6 3.12(3) no . 1_655 H22 C4 3.52(4) no . 1_656 H22 C7 3.45(4) no . 1_655 H22 C20 3.54(3) no . 1_656 H22 H7 3.57(5) no . 1_656 H22 H8 2.71(5) no . 1_656 H22 H13 2.95(5) no . 1_655 H22 H14 3.04(5) no . 1_655 H22 H15 3.55(5) no . 1_655 H23 O4 3.02(3) no . 1_554 H23 O5 2.74(3) no . 3_657 H23 O7 3.39(2) no . 1_554 H23 H15 3.22(4) no . 3_657 H24 O5 3.02(3) no . 3_657 H24 H1 3.16(4) no . 3_657 H24 H3 3.54(4) no . 3_657 H24 H4 3.59(4) no . 3_657 H25 Cl1 3.32(3) no . 3_657 H25 O4 2.68(3) no . 1_554 H25 O5 2.92(3) no . 3_657 H25 O7 2.64(3) no . 3_657 H25 H9 3.49(4) no . 1_655 H25 H10 2.84(4) no . 1_655 H25 H15 3.16(4) no . 1_554 H25 H16 3.58(5) no . 1_554 H26 O8 2.72(3) no . 1_554 H26 C10 3.56(3) no . 1_554 H26 H10 3.04(3) no . 1_655 H26 H15 3.51(4) no . 1_554 H26 H16 3.45(4) no . 1_554 H26 H21 3.17(4) no . 1_454 H26 H34 2.81(4) no . 1_655 H26 H35 3.33(4) no . 1_655 H26 H38 3.54(4) no . 1_554 H27 Cl2 3.41(4) no . 1_554 H27 O3 3.22(3) no . 1_554 H27 O8 2.45(4) no . 1_554 H27 O9 3.47(4) no . 1_554 H27 O14 3.35(3) no . 1_554 H27 C31 3.52(3) no . 1_655 H27 C35 3.55(3) no . 1_554 H27 H35 2.63(4) no . 1_655 H27 H38 2.78(4) no . 1_554 H28 O3 2.45(4) no . 4_554 H28 C28 3.38(3) no . 4_555 H28 C33 3.40(3) no . 4_554 H28 C34 2.77(3) no . 4_554 H28 C35 3.31(3) no . 4_554 H28 C39 2.90(4) no . 4_554 H28 H31 2.68(4) no . 4_555 H28 H32 3.31(4) no . 4_555 H28 H37 3.54(4) no . 4_554 H28 H38 3.40(4) no . 4_554 H28 H41 2.58(5) no . 4_554 H28 H42 3.40(4) no . 1_554 H28 H42 3.20(6) no . 4_554 H29 H32 3.51(4) no . 4_555 H29 H41 3.04(4) no . 4_554 H29 H42 3.54(5) no . 4_554 H30 Cl2 3.54(4) no . 1_554 H30 O8 3.58(4) no . 1_554 H30 O9 2.89(4) no . 1_554 H30 O9 3.32(4) no . 4_554 H30 O12 3.27(3) no . 4_554 H30 O13 2.80(4) no . 4_554 H30 O14 2.79(4) no . 1_554 H30 C31 3.54(3) no . 1_655 H30 H35 2.91(4) no . 1_655 H30 H36 3.43(4) no . 1_655 H30 H37 3.33(5) no . 4_654 H31 Cl2 3.60(4) no . 1_554 H31 O3 2.74(3) no . 1_554 H31 O8 3.49(3) no . 1_554 H31 O9 2.74(4) no . 1_554 H31 O13 3.39(4) no . 1_554 H31 O14 3.48(3) no . 1_554 H31 C24 3.20(3) no . 4_554 H31 C39 3.54(3) no . 1_554 H31 H28 2.68(4) no . 4_554 H31 H38 3.14(4) no . 1_554 H31 H42 3.27(5) no . 1_554 H32 O9 3.58(4) no . 1_554 H32 O12 2.92(3) no . 4_554 H32 O13 2.94(3) no . 4_554 H32 C24 3.53(3) no . 4_554 H32 H28 3.31(4) no . 4_554 H32 H29 3.51(4) no . 4_554 H32 H39 3.40(5) no . 4_554 H33 Cl2 3.38(3) no . 1_454 H33 O8 3.42(3) no . 1_454 H33 O10 2.89(3) no . 1_454 H33 O11 2.48(3) no . 1_454 H33 O14 2.97(3) no . 1_454 H33 H20 3.00(5) no . 1_454 H34 Cl2 3.23(3) no . 1_454 H34 O8 2.61(3) no . 1_454 H34 O10 3.24(3) no . 1_454 H34 O11 2.89(3) no . 1_454 H34 O14 3.01(3) no . 1_454 H34 C21 3.39(3) no . 1_455 H34 H26 2.81(4) no . 1_455 H35 Cl2 3.57(4) no . 1_454 H35 O8 3.14(3) no . 1_454 H35 O11 3.22(4) no . 1_454 H35 O14 2.62(4) no . 1_454 H35 C21 3.48(3) no . 1_455 H35 C22 2.85(3) no . 1_455 H35 C23 3.52(3) no . 1_455 H35 C27 3.27(3) no . 1_455 H35 H26 3.33(4) no . 1_455 H35 H27 2.63(4) no . 1_455 H35 H30 2.91(4) no . 1_455 H35 H41 3.48(4) no . 4_554 H36 O9 2.50(3) no . 4_454 H36 O13 2.89(4) no . 4_454 H36 O14 3.45(3) no . 4_454 H36 C39 3.57(4) no . 4_554 H36 H18 2.97(4) no . 1_455 H36 H30 3.43(4) no . 1_455 H36 H40 3.26(5) no . 4_554 H36 H41 3.42(5) no . 4_554 H36 H42 3.49(5) no . 4_554 H37 O9 3.35(3) no . 4_454 H37 O11 3.30(3) no . 4_454 H37 O12 3.55(4) no . 1_455 H37 O14 2.84(3) no . 4_454 H37 H28 3.54(4) no . 4_555 H37 H30 3.33(5) no . 4_455 H37 H42 3.39(5) no . 4_554 H38 Cl2 3.51(3) no . . H38 O2 3.35(3) no . 4_555 H38 O8 2.71(3) no . . H38 O9 3.44(3) no . . H38 O12 3.59(4) no . . H38 O13 3.36(4) no . . H38 C22 3.41(3) no . 1_556 H38 H21 3.00(5) no . 1_455 H38 H26 3.54(4) no . 1_556 H38 H27 2.78(4) no . 1_556 H38 H28 3.40(4) no . 4_555 H38 H31 3.14(4) no . 1_556 H39 H32 3.40(5) no . 4_555 H40 Cl2 3.10(4) no . 1_455 H40 O9 3.14(4) no . 1_455 H40 O10 2.59(4) no . 1_455 H40 O11 2.84(4) no . 1_455 H40 O12 2.89(4) no . 1_455 H40 O13 2.84(4) no . 1_455 H40 O14 3.40(4) no . 1_455 H40 C32 3.33(4) no . 4_555 H40 C38 3.57(3) no . 4_555 H40 H36 3.26(5) no . 4_555 H41 O11 3.43(3) no . 4_454 H41 O14 3.10(3) no . 4_454 H41 C24 3.22(4) no . 4_555 H41 C25 3.46(4) no . 4_555 H41 C30 3.42(3) no . 4_555 H41 C31 3.14(3) no . 4_555 H41 C32 3.07(4) no . 4_555 H41 C37 3.47(3) no . 4_555 H41 C38 3.26(4) no . 4_555 H41 H28 2.58(5) no . 4_555 H41 H29 3.04(4) no . 4_555 H41 H35 3.48(4) no . 4_555 H41 H36 3.42(5) no . 4_555 H42 O2 2.72(3) no . 1_556 H42 O11 3.55(4) no . 1_455 H42 C23 3.08(3) no . 1_556 H42 C24 3.46(3) no . 1_556 H42 C28 3.44(3) no . 1_556 H42 C32 3.21(4) no . 4_555 H42 C33 3.05(4) no . 4_555 H42 C34 3.50(4) no . 4_555 H42 C36 3.54(3) no . 4_555 H42 C37 3.15(4) no . 4_555 H42 C38 2.81(4) no . 4_555 H42 H28 3.40(4) no . 1_556 H42 H28 3.20(6) no . 4_555 H42 H29 3.54(5) no . 4_555 H42 H31 3.27(5) no . 1_556 H42 H36 3.49(5) no . 4_555 H42 H37 3.39(5) no . 4_555 #============================================================================== #============================================================================== # 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 949704' ####################################################################### # # 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_6-MeOTQTACN-CdClO4-111128 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C39 H42 Cd Cl2 N6 O11' _chemical_formula_moiety 'C39 H42 Cd Cl2 N6 O11' _chemical_formula_weight 954.11 _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 21.944(6) _cell_length_b 9.938(3) _cell_length_c 18.534(5) _cell_angle_alpha 90.0000 _cell_angle_beta 107.020(3) _cell_angle_gamma 90.0000 _cell_volume 3864.8(16) _cell_formula_units_Z 4 _cell_measurement_reflns_used 10360 _cell_measurement_theta_min 3.02 _cell_measurement_theta_max 27.51 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description unknown _exptl_crystal_colour colorless _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.020 _exptl_crystal_density_diffrn 1.640 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1952.00 _exptl_absorpt_coefficient_mu 0.775 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.703 _exptl_absorpt_correction_T_max 0.985 #============================================================================== # 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 29253 _diffrn_reflns_av_R_equivalents 0.0425 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measured_fraction_theta_full 0.990 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 18 _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 8768 _reflns_number_gt 7223 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0563 _refine_ls_wR_factor_ref 0.1595 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment refxyz _refine_ls_number_reflns 8768 _refine_ls_number_parameters 700 _refine_ls_goodness_of_fit_ref 1.168 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0701P)^2^+5.5711P] 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 1.320 _refine_diff_density_min -1.350 _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) ; Cd Cd -0.8075 1.2024 ; 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 0.268195(13) 0.87546(3) 0.536035(16) 0.02555(11) Uani 1.0 4 d . . . Cl1 Cl 0.42398(5) 0.39448(9) 0.71165(5) 0.0298(3) Uani 1.0 4 d . . . Cl2 Cl 0.15634(8) 0.34605(17) 0.32418(9) 0.0622(4) Uani 1.0 4 d . . . O1 O 0.07675(18) 0.7448(4) 0.16613(19) 0.0490(9) Uani 1.0 4 d . . . O2 O 0.05052(17) 0.3653(4) 0.5624(3) 0.0451(9) Uani 1.0 4 d . . . O3 O 0.44930(16) 0.5077(4) 0.75953(19) 0.0443(8) Uani 1.0 4 d . . . O4 O 0.38045(17) 0.3217(4) 0.7416(2) 0.0433(8) Uani 1.0 4 d . . . O5 O 0.43687(16) 0.3475(3) 0.41880(19) 0.0350(7) Uani 1.0 4 d . . . O6 O 0.39192(19) 0.4432(4) 0.63753(18) 0.0485(9) Uani 1.0 4 d . . . O7 O 0.47506(17) 0.3076(4) 0.70776(19) 0.0416(8) Uani 1.0 4 d . . . O8 O 0.2071(3) 0.4239(8) 0.3646(4) 0.121(3) Uani 1.0 4 d . . . O9 O 0.1662(8) 0.2110(9) 0.3227(5) 0.286(10) Uani 1.0 4 d . . . O10 O 0.1131(6) 0.370(2) 0.3558(7) 0.353(13) Uani 1.0 4 d . . . O11 O 0.1310(4) 0.3932(7) 0.2495(4) 0.117(3) Uani 1.0 4 d . . . N1 N 0.22261(18) 1.0323(4) 0.6055(2) 0.0334(8) Uani 1.0 4 d . . . N2 N 0.34821(18) 0.9116(4) 0.6519(2) 0.0330(8) Uani 1.0 4 d . . . N3 N 0.31279(18) 1.0894(4) 0.5218(2) 0.0314(8) Uani 1.0 4 d . . . N4 N 0.16423(17) 0.9079(4) 0.4635(2) 0.0293(7) Uani 1.0 4 d . . . N5 N 0.26496(16) 0.6835(4) 0.60748(19) 0.0281(7) Uani 1.0 4 d . . . N6 N 0.33667(16) 0.8412(4) 0.4617(2) 0.0275(7) Uani 1.0 4 d . . . C1 C 0.2511(3) 0.9923(6) 0.6850(3) 0.0393(11) Uani 1.0 4 d . . . C2 C 0.3239(3) 0.9874(5) 0.7067(3) 0.0413(11) Uani 1.0 4 d . . . C3 C 0.3983(3) 0.9866(5) 0.6298(3) 0.0359(10) Uani 1.0 4 d . . . C4 C 0.3716(3) 1.1119(5) 0.5848(3) 0.0361(10) Uani 1.0 4 d . . . C5 C 0.2611(3) 1.1871(5) 0.5211(3) 0.0376(10) Uani 1.0 4 d . . . C6 C 0.2381(3) 1.1724(5) 0.5906(3) 0.0399(11) Uani 1.0 4 d . . . C7 C 0.1535(3) 1.0053(5) 0.5797(3) 0.0359(10) Uani 1.0 4 d . . . C8 C 0.1290(2) 0.9804(5) 0.4954(3) 0.0335(9) Uani 1.0 4 d . . . C9 C 0.0676(3) 1.0258(5) 0.4546(3) 0.0371(10) Uani 1.0 4 d . . . C10 C 0.0440(3) 0.9941(5) 0.3794(3) 0.0412(11) Uani 1.0 4 d . . . C11 C 0.0563(3) 0.8728(5) 0.2683(3) 0.0385(11) Uani 1.0 4 d . . . C12 C 0.0927(3) 0.7906(5) 0.2386(3) 0.0374(10) Uani 1.0 4 d . . . C13 C 0.1526(3) 0.7433(6) 0.2833(3) 0.0410(11) Uani 1.0 4 d . . . C14 C 0.1764(3) 0.7859(5) 0.3566(3) 0.0345(9) Uani 1.0 4 d . . . C15 C 0.1409(2) 0.8721(4) 0.3888(3) 0.0301(9) Uani 1.0 4 d . . . C16 C 0.0792(2) 0.9145(5) 0.3445(3) 0.0329(9) Uani 1.0 4 d . . . C17 C 0.0213(4) 0.8028(7) 0.1146(4) 0.0560(16) Uani 1.0 4 d . . . C18 C 0.3674(2) 0.7748(5) 0.6792(3) 0.0357(10) Uani 1.0 4 d . . . C19 C 0.3093(2) 0.6876(5) 0.6743(3) 0.0317(9) Uani 1.0 4 d . . . C20 C 0.3045(3) 0.6143(5) 0.7364(3) 0.0390(11) Uani 1.0 4 d . . . C21 C 0.2520(3) 0.5349(5) 0.7295(3) 0.0389(11) Uani 1.0 4 d . . . C22 C 0.1495(3) 0.4447(5) 0.6493(3) 0.0338(10) Uani 1.0 4 d . . . C23 C 0.1061(2) 0.4370(5) 0.5798(3) 0.0354(10) Uani 1.0 4 d . . . C24 C 0.1164(3) 0.5057(5) 0.5176(3) 0.0384(10) Uani 1.0 4 d . . . C25 C 0.1686(3) 0.5857(5) 0.5271(3) 0.0346(10) Uani 1.0 4 d . . . C26 C 0.2134(2) 0.6007(4) 0.5987(3) 0.0289(9) Uani 1.0 4 d . . . C27 C 0.2046(2) 0.5252(4) 0.6598(3) 0.0307(9) Uani 1.0 4 d . . . C28 C 0.0326(3) 0.3081(6) 0.6243(4) 0.0505(13) Uani 1.0 4 d . . . C29 C 0.3255(3) 1.0830(4) 0.4485(3) 0.0331(9) Uani 1.0 4 d . . . C30 C 0.3601(2) 0.9539(4) 0.4420(3) 0.0274(8) Uani 1.0 4 d . . . C31 C 0.4132(2) 0.9569(4) 0.4143(3) 0.0300(9) Uani 1.0 4 d . . . C32 C 0.4415(2) 0.8387(5) 0.4045(3) 0.0291(9) Uani 1.0 4 d . . . C33 C 0.4435(2) 0.5892(4) 0.4109(3) 0.0257(8) Uani 1.0 4 d . . . C34 C 0.4171(2) 0.4739(4) 0.4279(3) 0.0288(9) Uani 1.0 4 d . . . C35 C 0.3647(3) 0.4809(5) 0.4573(3) 0.0358(10) Uani 1.0 4 d . . . C36 C 0.3390(3) 0.5991(5) 0.4693(3) 0.0325(9) Uani 1.0 4 d . . . C37 C 0.36453(18) 0.7209(4) 0.4513(2) 0.0246(8) Uani 1.0 4 d . . . C38 C 0.41728(18) 0.7156(4) 0.4222(2) 0.0250(8) Uani 1.0 4 d . . . C39 C 0.4870(3) 0.3359(5) 0.3841(3) 0.0348(10) Uani 1.0 4 d . . . H1 H 0.238(3) 1.055(5) 0.718(3) 0.034(13) Uiso 1.0 4 d . . . H2 H 0.234(3) 0.906(5) 0.688(3) 0.033(13) Uiso 1.0 4 d . . . H3 H 0.342(3) 1.090(6) 0.709(4) 0.052(16) Uiso 1.0 4 d . . . H4 H 0.338(3) 0.940(6) 0.753(3) 0.043(14) Uiso 1.0 4 d . . . H5 H 0.434(3) 1.020(6) 0.672(3) 0.048(15) Uiso 1.0 4 d . . . H6 H 0.413(3) 0.923(6) 0.594(4) 0.048(15) Uiso 1.0 4 d . . . H7 H 0.366(3) 1.175(5) 0.612(3) 0.032(13) Uiso 1.0 4 d . . . H8 H 0.403(3) 1.154(5) 0.564(3) 0.039(14) Uiso 1.0 4 d . . . H9 H 0.219(3) 1.171(6) 0.473(4) 0.053(16) Uiso 1.0 4 d . . . H10 H 0.273(3) 1.288(7) 0.518(4) 0.062(18) Uiso 1.0 4 d . . . H11 H 0.269(3) 1.204(6) 0.635(4) 0.047(15) Uiso 1.0 4 d . . . H12 H 0.203(4) 1.229(7) 0.579(4) 0.066(19) Uiso 1.0 4 d . . . H13 H 0.144(3) 0.919(5) 0.606(3) 0.035(13) Uiso 1.0 4 d . . . H14 H 0.128(3) 1.080(6) 0.593(3) 0.045(15) Uiso 1.0 4 d . . . H15 H 0.046(2) 1.077(5) 0.481(3) 0.021(11) Uiso 1.0 4 d . . . H16 H 0.004(3) 1.031(6) 0.351(4) 0.055(17) Uiso 1.0 4 d . . . H17 H 0.017(3) 0.893(5) 0.240(4) 0.045(16) Uiso 1.0 4 d . . . H18 H 0.174(3) 0.678(6) 0.261(4) 0.054(16) Uiso 1.0 4 d . . . H19 H 0.214(3) 0.760(5) 0.391(3) 0.030(12) Uiso 1.0 4 d . . . H20 H -0.015(3) 0.782(6) 0.133(3) 0.040(15) Uiso 1.0 4 d . . . H21 H 0.021(3) 0.907(7) 0.117(4) 0.054(17) Uiso 1.0 4 d . . . H22 H 0.017(4) 0.779(7) 0.060(4) 0.07(2) Uiso 1.0 4 d . . . H23 H 0.390(2) 0.738(5) 0.643(3) 0.025(11) Uiso 1.0 4 d . . . H24 H 0.394(3) 0.772(5) 0.730(3) 0.035(13) Uiso 1.0 4 d . . . H25 H 0.338(3) 0.616(6) 0.786(4) 0.053(17) Uiso 1.0 4 d . . . H26 H 0.244(3) 0.481(5) 0.772(3) 0.038(13) Uiso 1.0 4 d . . . H27 H 0.147(3) 0.393(5) 0.695(4) 0.046(16) Uiso 1.0 4 d . . . H28 H 0.091(3) 0.502(6) 0.476(4) 0.051(17) Uiso 1.0 4 d . . . H29 H 0.176(3) 0.635(6) 0.483(4) 0.063(19) Uiso 1.0 4 d . . . H30 H 0.060(3) 0.235(6) 0.652(3) 0.047(15) Uiso 1.0 4 d . . . H31 H 0.035(3) 0.375(6) 0.669(4) 0.046(16) Uiso 1.0 4 d . . . H32 H -0.009(3) 0.275(6) 0.597(4) 0.050(16) Uiso 1.0 4 d . . . H33 H 0.281(3) 1.088(5) 0.410(3) 0.030(12) Uiso 1.0 4 d . . . H34 H 0.346(2) 1.156(5) 0.441(3) 0.018(10) Uiso 1.0 4 d . . . H35 H 0.427(2) 1.038(5) 0.403(3) 0.017(10) Uiso 1.0 4 d . . . H36 H 0.470(3) 0.837(5) 0.387(3) 0.019(11) Uiso 1.0 4 d . . . H37 H 0.479(3) 0.587(5) 0.393(3) 0.033(13) Uiso 1.0 4 d . . . H38 H 0.349(3) 0.405(6) 0.466(4) 0.051(16) Uiso 1.0 4 d . . . H39 H 0.308(3) 0.602(5) 0.488(3) 0.035(14) Uiso 1.0 4 d . . . H40 H 0.527(3) 0.386(5) 0.414(3) 0.040(15) Uiso 1.0 4 d . . . H41 H 0.491(3) 0.238(5) 0.377(3) 0.033(13) Uiso 1.0 4 d . . . H42 H 0.474(3) 0.373(6) 0.334(4) 0.059(19) Uiso 1.0 4 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 0.02552(18) 0.02368(16) 0.02889(17) 0.00099(10) 0.01019(12) -0.00071(10) Cl1 0.0370(6) 0.0263(5) 0.0266(5) -0.0013(4) 0.0101(4) -0.0019(4) Cl2 0.0704(10) 0.0718(10) 0.0502(8) -0.0285(8) 0.0268(8) -0.0066(7) O1 0.055(3) 0.053(2) 0.0327(17) -0.0112(18) 0.0043(16) 0.0001(15) O2 0.042(2) 0.0415(19) 0.054(3) -0.0149(15) 0.0161(17) 0.0014(15) O3 0.046(2) 0.0418(18) 0.0450(19) -0.0112(15) 0.0125(16) -0.0211(15) O4 0.0423(19) 0.0395(18) 0.055(2) -0.0014(15) 0.0242(17) 0.0029(16) O5 0.0428(18) 0.0221(14) 0.0467(18) 0.0029(13) 0.0234(15) -0.0055(12) O6 0.072(3) 0.0379(18) 0.0291(16) 0.0075(17) 0.0049(16) 0.0044(14) O7 0.047(2) 0.0401(18) 0.0444(19) 0.0050(15) 0.0235(16) -0.0025(14) O8 0.101(5) 0.142(6) 0.089(5) -0.065(5) -0.019(4) 0.022(4) O9 0.55(3) 0.091(6) 0.110(7) 0.044(10) -0.068(11) -0.025(5) O10 0.161(10) 0.72(4) 0.232(13) -0.237(15) 0.151(10) -0.289(17) O11 0.123(6) 0.118(5) 0.081(4) -0.053(4) -0.015(4) 0.024(4) N1 0.037(2) 0.0309(18) 0.0346(19) 0.0059(15) 0.0148(16) -0.0014(14) N2 0.0317(19) 0.0332(18) 0.0330(18) 0.0004(15) 0.0078(15) -0.0024(15) N3 0.034(2) 0.0232(16) 0.040(2) 0.0005(14) 0.0148(16) -0.0031(14) N4 0.0283(18) 0.0310(17) 0.0310(18) 0.0036(14) 0.0124(15) 0.0046(14) N5 0.0290(18) 0.0266(16) 0.0293(17) 0.0015(14) 0.0094(14) 0.0019(13) N6 0.0290(18) 0.0218(15) 0.0329(18) 0.0008(13) 0.0109(14) -0.0005(13) C1 0.047(3) 0.043(3) 0.033(3) -0.001(3) 0.019(2) -0.0057(19) C2 0.051(3) 0.040(3) 0.033(3) 0.005(3) 0.011(2) -0.0052(19) C3 0.033(3) 0.035(3) 0.040(3) -0.0068(18) 0.0111(19) -0.0082(19) C4 0.042(3) 0.027(2) 0.041(3) -0.0053(18) 0.015(2) -0.0086(18) C5 0.046(3) 0.022(2) 0.050(3) 0.0043(18) 0.024(3) 0.0017(18) C6 0.043(3) 0.031(3) 0.051(3) 0.005(2) 0.021(3) -0.003(2) C7 0.036(3) 0.039(3) 0.039(3) 0.0085(19) 0.021(2) 0.0017(19) C8 0.036(3) 0.028(2) 0.041(3) 0.0001(17) 0.0189(19) 0.0044(17) C9 0.033(3) 0.036(3) 0.046(3) 0.0083(19) 0.017(2) 0.0040(19) C10 0.031(3) 0.037(3) 0.053(3) 0.0067(19) 0.007(2) 0.010(2) C11 0.034(3) 0.039(3) 0.040(3) -0.0063(19) 0.006(2) 0.0087(19) C12 0.039(3) 0.041(3) 0.030(2) -0.010(2) 0.0072(19) 0.0010(18) C13 0.043(3) 0.047(3) 0.035(3) -0.004(3) 0.016(2) -0.005(2) C14 0.029(3) 0.040(3) 0.034(3) -0.0014(18) 0.0102(19) -0.0013(18) C15 0.025(2) 0.032(2) 0.035(3) -0.0030(16) 0.0118(17) 0.0061(16) C16 0.029(3) 0.034(2) 0.037(3) -0.0020(17) 0.0100(18) 0.0089(17) C17 0.061(4) 0.051(4) 0.043(3) -0.016(3) -0.006(3) 0.013(3) C18 0.030(3) 0.037(3) 0.036(3) 0.0053(18) 0.0022(19) 0.0050(18) C19 0.031(3) 0.031(2) 0.032(2) 0.0033(17) 0.0065(17) -0.0012(16) C20 0.036(3) 0.047(3) 0.031(3) 0.006(2) 0.006(2) 0.0050(18) C21 0.047(3) 0.042(3) 0.029(2) 0.007(2) 0.013(2) 0.0092(18) C22 0.040(3) 0.028(2) 0.040(3) 0.0054(18) 0.022(2) 0.0056(17) C23 0.033(3) 0.032(2) 0.043(3) -0.0037(18) 0.0138(19) -0.0004(18) C24 0.038(3) 0.041(3) 0.034(3) -0.007(2) 0.006(2) 0.0002(19) C25 0.036(3) 0.036(3) 0.033(3) -0.0019(19) 0.0114(19) 0.0040(18) C26 0.031(3) 0.0252(18) 0.032(2) 0.0035(16) 0.0109(17) 0.0007(15) C27 0.032(3) 0.030(2) 0.032(2) 0.0039(17) 0.0128(17) 0.0015(16) C28 0.052(4) 0.045(3) 0.061(4) -0.012(3) 0.026(3) 0.003(3) C29 0.042(3) 0.0209(19) 0.042(3) 0.0011(18) 0.021(2) 0.0039(17) C30 0.033(3) 0.0230(18) 0.0274(19) -0.0014(16) 0.0115(16) -0.0010(14) C31 0.036(3) 0.0253(19) 0.031(2) -0.0026(17) 0.0133(17) 0.0024(15) C32 0.029(3) 0.033(2) 0.029(2) -0.0029(17) 0.0130(17) 0.0010(16) C33 0.026(2) 0.0262(18) 0.0263(19) 0.0018(16) 0.0101(16) -0.0002(15) C34 0.034(3) 0.0224(18) 0.031(2) 0.0007(16) 0.0121(17) -0.0034(15) C35 0.044(3) 0.0206(19) 0.049(3) -0.0059(18) 0.023(3) -0.0033(17) C36 0.032(3) 0.028(2) 0.044(3) -0.0046(17) 0.021(2) -0.0021(17) C37 0.0263(19) 0.0221(17) 0.0271(18) -0.0026(15) 0.0107(15) -0.0028(14) C38 0.0254(19) 0.0273(19) 0.0216(17) -0.0009(15) 0.0058(15) 0.0002(14) C39 0.037(3) 0.028(2) 0.044(3) 0.0029(18) 0.019(2) -0.0065(18) #============================================================================== _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 2.417(4) yes . . Cd1 N2 2.370(4) yes . . Cd1 N3 2.387(4) yes . . Cd1 N4 2.307(4) yes . . Cd1 N5 2.335(4) yes . . Cd1 N6 2.342(5) yes . . Cl1 O3 1.440(4) yes . . Cl1 O4 1.433(5) yes . . Cl1 O6 1.432(4) yes . . Cl1 O7 1.433(4) yes . . Cl2 O8 1.383(7) yes . . Cl2 O9 1.361(9) yes . . Cl2 O10 1.274(14) yes . . Cl2 O11 1.412(7) yes . . O1 C12 1.364(6) yes . . O1 C17 1.430(7) yes . . O2 C23 1.366(6) yes . . O2 C28 1.434(9) yes . . O5 C34 1.356(5) yes . . O5 C39 1.431(7) yes . . N1 C1 1.476(6) yes . . N1 C6 1.479(7) yes . . N1 C7 1.474(6) yes . . N2 C2 1.483(7) yes . . N2 C3 1.481(7) yes . . N2 C18 1.469(6) yes . . N3 C4 1.483(6) yes . . N3 C5 1.491(7) yes . . N3 C29 1.465(7) yes . . N4 C8 1.317(7) yes . . N4 C15 1.375(6) yes . . N5 C19 1.333(5) yes . . N5 C26 1.370(6) yes . . N6 C30 1.327(6) yes . . N6 C37 1.382(6) yes . . C1 C2 1.531(8) yes . . C3 C4 1.517(7) yes . . C5 C6 1.522(9) yes . . C7 C8 1.517(7) yes . . C8 C9 1.413(6) yes . . C9 C10 1.373(7) yes . . C10 C16 1.392(8) yes . . C11 C12 1.365(8) yes . . C11 C16 1.415(7) yes . . C12 C13 1.414(7) yes . . C13 C14 1.371(7) yes . . C14 C15 1.405(7) yes . . C15 C16 1.425(6) yes . . C18 C19 1.522(7) yes . . C19 C20 1.392(7) yes . . C20 C21 1.371(8) yes . . C21 C27 1.405(6) yes . . C22 C23 1.362(6) yes . . C22 C27 1.416(7) yes . . C23 C24 1.414(8) yes . . C24 C25 1.363(7) yes . . C25 C26 1.409(6) yes . . C26 C27 1.417(7) yes . . C29 C30 1.514(6) yes . . C30 C31 1.402(7) yes . . C31 C32 1.366(7) yes . . C32 C38 1.411(6) yes . . C33 C34 1.362(6) yes . . C33 C38 1.422(6) yes . . C34 C35 1.410(8) yes . . C35 C36 1.350(7) yes . . C36 C37 1.415(6) yes . . C37 C38 1.413(7) yes . . C1 H1 0.98(6) no . . C1 H2 0.94(6) no . . C2 H3 1.08(6) no . . C2 H4 0.95(6) no . . C3 H5 0.99(5) no . . C3 H6 1.03(7) no . . C4 H7 0.84(6) no . . C4 H8 0.98(6) no . . C5 H9 1.09(6) no . . C5 H10 1.04(7) no . . C6 H11 0.95(5) no . . C6 H12 0.92(7) no . . C7 H13 1.04(6) no . . C7 H14 1.01(6) no . . C9 H15 0.93(5) no . . C10 H16 0.96(6) no . . C11 H17 0.88(6) no . . C13 H18 0.97(7) no . . C14 H19 0.91(5) no . . C17 H20 0.97(7) no . . C17 H21 1.04(7) no . . C17 H22 1.01(8) no . . C18 H23 1.01(6) no . . C18 H24 0.94(5) no . . C20 H25 1.00(6) no . . C21 H26 1.02(6) no . . C22 H27 1.01(6) no . . C24 H28 0.82(6) no . . C25 H29 1.00(8) no . . C28 H30 0.99(6) no . . C28 H31 1.05(6) no . . C28 H32 0.96(6) no . . C29 H33 1.03(5) no . . C29 H34 0.88(5) no . . C31 H35 0.91(5) no . . C32 H36 0.79(6) no . . C33 H37 0.93(6) no . . C35 H38 0.87(6) no . . C36 H39 0.86(7) no . . C39 H40 1.02(5) no . . C39 H41 0.99(5) no . . C39 H42 0.96(7) 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 N2 74.45(13) yes . . . N1 Cd1 N3 74.44(14) yes . . . N1 Cd1 N4 74.18(13) yes . . . N1 Cd1 N5 97.97(14) yes . . . N1 Cd1 N6 147.57(13) yes . . . N2 Cd1 N3 75.30(13) yes . . . N2 Cd1 N4 148.31(15) yes . . . N2 Cd1 N5 75.37(12) yes . . . N2 Cd1 N6 97.04(14) yes . . . N3 Cd1 N4 100.29(13) yes . . . N3 Cd1 N5 150.67(11) yes . . . N3 Cd1 N6 73.13(13) yes . . . N4 Cd1 N5 104.82(13) yes . . . N4 Cd1 N6 111.88(13) yes . . . N5 Cd1 N6 110.27(13) yes . . . O3 Cl1 O4 109.7(3) yes . . . O3 Cl1 O6 108.6(2) yes . . . O3 Cl1 O7 109.6(2) yes . . . O4 Cl1 O6 110.2(3) yes . . . O4 Cl1 O7 109.6(3) yes . . . O6 Cl1 O7 109.1(3) yes . . . O8 Cl2 O9 117.0(7) yes . . . O8 Cl2 O10 103.7(8) yes . . . O8 Cl2 O11 111.7(5) yes . . . O9 Cl2 O10 109.7(12) yes . . . O9 Cl2 O11 109.1(5) yes . . . O10 Cl2 O11 104.8(7) yes . . . C12 O1 C17 116.5(5) yes . . . C23 O2 C28 116.9(4) yes . . . C34 O5 C39 116.5(4) yes . . . Cd1 N1 C1 103.8(3) yes . . . Cd1 N1 C6 110.7(4) yes . . . Cd1 N1 C7 104.9(3) yes . . . C1 N1 C6 112.8(4) yes . . . C1 N1 C7 111.6(4) yes . . . C6 N1 C7 112.4(4) yes . . . Cd1 N2 C2 112.2(3) yes . . . Cd1 N2 C3 103.8(3) yes . . . Cd1 N2 C18 103.5(3) yes . . . C2 N2 C3 112.2(4) yes . . . C2 N2 C18 111.0(4) yes . . . C3 N2 C18 113.6(4) yes . . . Cd1 N3 C4 109.7(3) yes . . . Cd1 N3 C5 104.2(3) yes . . . Cd1 N3 C29 105.0(3) yes . . . C4 N3 C5 113.1(4) yes . . . C4 N3 C29 112.3(4) yes . . . C5 N3 C29 111.8(4) yes . . . Cd1 N4 C8 115.2(3) yes . . . Cd1 N4 C15 124.4(3) yes . . . C8 N4 C15 119.9(4) yes . . . Cd1 N5 C19 111.5(3) yes . . . Cd1 N5 C26 125.8(3) yes . . . C19 N5 C26 118.8(4) yes . . . Cd1 N6 C30 114.0(3) yes . . . Cd1 N6 C37 126.4(3) yes . . . C30 N6 C37 118.0(4) yes . . . N1 C1 C2 112.0(5) yes . . . N2 C2 C1 113.1(4) yes . . . N2 C3 C4 111.5(4) yes . . . N3 C4 C3 114.6(4) yes . . . N3 C5 C6 111.7(4) yes . . . N1 C6 C5 113.6(5) yes . . . N1 C7 C8 112.6(5) yes . . . N4 C8 C7 118.3(4) yes . . . N4 C8 C9 121.9(5) yes . . . C7 C8 C9 119.7(5) yes . . . C8 C9 C10 119.2(5) yes . . . C9 C10 C16 120.5(5) yes . . . C12 C11 C16 119.9(4) yes . . . O1 C12 C11 125.8(4) yes . . . O1 C12 C13 113.1(5) yes . . . C11 C12 C13 121.0(5) yes . . . C12 C13 C14 119.8(5) yes . . . C13 C14 C15 120.7(4) yes . . . N4 C15 C14 119.7(4) yes . . . N4 C15 C16 121.0(5) yes . . . C14 C15 C16 119.1(4) yes . . . C10 C16 C11 123.2(4) yes . . . C10 C16 C15 117.5(4) yes . . . C11 C16 C15 119.3(5) yes . . . N2 C18 C19 110.8(4) yes . . . N5 C19 C18 116.3(4) yes . . . N5 C19 C20 122.8(5) yes . . . C18 C19 C20 120.9(4) yes . . . C19 C20 C21 119.2(4) yes . . . C20 C21 C27 120.1(5) yes . . . C23 C22 C27 119.6(5) yes . . . O2 C23 C22 125.6(5) yes . . . O2 C23 C24 113.9(4) yes . . . C22 C23 C24 120.6(5) yes . . . C23 C24 C25 120.4(4) yes . . . C24 C25 C26 120.7(5) yes . . . N5 C26 C25 119.9(5) yes . . . N5 C26 C27 121.6(4) yes . . . C25 C26 C27 118.5(4) yes . . . C21 C27 C22 122.5(5) yes . . . C21 C27 C26 117.5(4) yes . . . C22 C27 C26 120.0(4) yes . . . N3 C29 C30 110.3(4) yes . . . N6 C30 C29 116.6(5) yes . . . N6 C30 C31 123.2(4) yes . . . C29 C30 C31 120.1(4) yes . . . C30 C31 C32 119.3(4) yes . . . C31 C32 C38 119.8(5) yes . . . C34 C33 C38 119.4(5) yes . . . O5 C34 C33 125.3(5) yes . . . O5 C34 C35 114.9(4) yes . . . C33 C34 C35 119.8(4) yes . . . C34 C35 C36 122.3(5) yes . . . C35 C36 C37 119.4(5) yes . . . N6 C37 C36 119.0(4) yes . . . N6 C37 C38 122.1(4) yes . . . C36 C37 C38 118.9(4) yes . . . C32 C38 C33 122.4(5) yes . . . C32 C38 C37 117.5(4) yes . . . C33 C38 C37 120.1(4) yes . . . N1 C1 H1 110(3) no . . . N1 C1 H2 104(3) no . . . C2 C1 H1 109(3) no . . . C2 C1 H2 111(3) no . . . H1 C1 H2 111(5) no . . . N2 C2 H3 108(4) no . . . N2 C2 H4 106(4) no . . . C1 C2 H3 108(4) no . . . C1 C2 H4 107(4) no . . . H3 C2 H4 114(5) no . . . N2 C3 H5 115(4) no . . . N2 C3 H6 105(4) no . . . C4 C3 H5 104(4) no . . . C4 C3 H6 107(3) no . . . H5 C3 H6 113(5) no . . . N3 C4 H7 110(3) no . . . N3 C4 H8 108(3) no . . . C3 C4 H7 112(4) no . . . C3 C4 H8 111(3) no . . . H7 C4 H8 100(5) no . . . N3 C5 H9 112(4) no . . . N3 C5 H10 115(4) no . . . C6 C5 H9 106(4) no . . . C6 C5 H10 106(4) no . . . H9 C5 H10 105(5) no . . . N1 C6 H11 107(4) no . . . N1 C6 H12 114(5) no . . . C5 C6 H11 111(4) no . . . C5 C6 H12 102(5) no . . . H11 C6 H12 110(5) no . . . N1 C7 H13 109(3) no . . . N1 C7 H14 113(3) no . . . C8 C7 H13 107(3) no . . . C8 C7 H14 108(3) no . . . H13 C7 H14 106(5) no . . . C8 C9 H15 116(3) no . . . C10 C9 H15 125(3) no . . . C9 C10 H16 119(4) no . . . C16 C10 H16 121(4) no . . . C12 C11 H17 119(4) no . . . C16 C11 H17 121(4) no . . . C12 C13 H18 117(3) no . . . C14 C13 H18 123(3) no . . . C13 C14 H19 127(4) no . . . C15 C14 H19 112(4) no . . . O1 C17 H20 108(3) no . . . O1 C17 H21 113(3) no . . . O1 C17 H22 113(4) no . . . H20 C17 H21 100(5) no . . . H20 C17 H22 117(5) no . . . H21 C17 H22 106(6) no . . . N2 C18 H23 105(3) no . . . N2 C18 H24 113(3) no . . . C19 C18 H23 109(3) no . . . C19 C18 H24 107(4) no . . . H23 C18 H24 112(4) no . . . C19 C20 H25 123(4) no . . . C21 C20 H25 118(4) no . . . C20 C21 H26 124(3) no . . . C27 C21 H26 116(3) no . . . C23 C22 H27 125(3) no . . . C27 C22 H27 115(3) no . . . C23 C24 H28 121(5) no . . . C25 C24 H28 118(5) no . . . C24 C25 H29 121(4) no . . . C26 C25 H29 119(4) no . . . O2 C28 H30 116(4) no . . . O2 C28 H31 114(4) no . . . O2 C28 H32 99(4) no . . . H30 C28 H31 100(5) no . . . H30 C28 H32 111(5) no . . . H31 C28 H32 117(5) no . . . N3 C29 H33 104(4) no . . . N3 C29 H34 111(3) no . . . C30 C29 H33 112(3) no . . . C30 C29 H34 113(3) no . . . H33 C29 H34 106(4) no . . . C30 C31 H35 118(3) no . . . C32 C31 H35 122(3) no . . . C31 C32 H36 121(4) no . . . C38 C32 H36 119(4) no . . . C34 C33 H37 121(3) no . . . C38 C33 H37 119(3) no . . . C34 C35 H38 117(5) no . . . C36 C35 H38 121(5) no . . . C35 C36 H39 121(4) no . . . C37 C36 H39 119(4) no . . . O5 C39 H40 111(4) no . . . O5 C39 H41 104(4) no . . . O5 C39 H42 110(5) no . . . H40 C39 H41 117(4) no . . . H40 C39 H42 108(5) no . . . H41 C39 H42 106(5) no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N1 Cd1 N2 C2 9.9(2) no . . . . N1 Cd1 N2 C3 -111.5(2) no . . . . N1 Cd1 N2 C18 129.6(3) no . . . . N2 Cd1 N1 C1 -33.04(19) no . . . . N2 Cd1 N1 C6 88.2(2) no . . . . N2 Cd1 N1 C7 -150.3(3) no . . . . N1 Cd1 N3 C4 88.4(3) no . . . . N1 Cd1 N3 C5 -33.09(18) no . . . . N1 Cd1 N3 C29 -150.7(2) no . . . . N3 Cd1 N1 C1 -111.7(2) no . . . . N3 Cd1 N1 C6 9.49(17) no . . . . N3 Cd1 N1 C7 131.0(2) no . . . . N1 Cd1 N4 C8 -6.6(3) no . . . . N1 Cd1 N4 C15 164.9(3) no . . . . N4 Cd1 N1 C1 142.5(3) no . . . . N4 Cd1 N1 C6 -96.3(2) no . . . . N4 Cd1 N1 C7 25.25(18) no . . . . N1 Cd1 N5 C19 -73.5(3) no . . . . N1 Cd1 N5 C26 83.8(3) no . . . . N5 Cd1 N1 C1 39.3(2) no . . . . N5 Cd1 N1 C6 160.51(18) no . . . . N5 Cd1 N1 C7 -77.97(19) no . . . . N1 Cd1 N6 C30 -7.0(4) no . . . . N1 Cd1 N6 C37 157.96(19) no . . . . N6 Cd1 N1 C1 -111.5(3) no . . . . N6 Cd1 N1 C6 9.8(4) no . . . . N6 Cd1 N1 C7 131.3(2) no . . . . N2 Cd1 N3 C4 10.8(3) no . . . . N2 Cd1 N3 C5 -110.7(3) no . . . . N2 Cd1 N3 C29 131.7(3) no . . . . N3 Cd1 N2 C2 87.5(3) no . . . . N3 Cd1 N2 C3 -33.94(19) no . . . . N3 Cd1 N2 C18 -152.8(3) no . . . . N2 Cd1 N4 C8 1.6(5) no . . . . N2 Cd1 N4 C15 173.1(2) no . . . . N4 Cd1 N2 C2 1.7(4) no . . . . N4 Cd1 N2 C3 -119.7(3) no . . . . N4 Cd1 N2 C18 121.5(3) no . . . . N2 Cd1 N5 C19 -1.9(3) no . . . . N2 Cd1 N5 C26 155.3(3) no . . . . N5 Cd1 N2 C2 -92.9(3) no . . . . N5 Cd1 N2 C3 145.7(3) no . . . . N5 Cd1 N2 C18 26.8(2) no . . . . N2 Cd1 N6 C30 -79.0(2) no . . . . N2 Cd1 N6 C37 86.0(3) no . . . . N6 Cd1 N2 C2 157.9(2) no . . . . N6 Cd1 N2 C3 36.5(2) no . . . . N6 Cd1 N2 C18 -82.3(3) no . . . . N3 Cd1 N4 C8 -77.1(3) no . . . . N3 Cd1 N4 C15 94.4(3) no . . . . N4 Cd1 N3 C4 158.6(3) no . . . . N4 Cd1 N3 C5 37.1(2) no . . . . N4 Cd1 N3 C29 -80.5(2) no . . . . N3 Cd1 N5 C19 -1.2(5) no . . . . N3 Cd1 N5 C26 156.1(3) no . . . . N5 Cd1 N3 C4 10.0(5) no . . . . N5 Cd1 N3 C5 -111.4(3) no . . . . N5 Cd1 N3 C29 130.9(3) no . . . . N3 Cd1 N6 C30 -6.77(18) no . . . . N3 Cd1 N6 C37 158.2(3) no . . . . N6 Cd1 N3 C4 -91.5(3) no . . . . N6 Cd1 N3 C5 147.1(2) no . . . . N6 Cd1 N3 C29 29.42(17) no . . . . N4 Cd1 N5 C19 -149.1(3) no . . . . N4 Cd1 N5 C26 8.1(3) no . . . . N5 Cd1 N4 C8 87.6(3) no . . . . N5 Cd1 N4 C15 -100.9(3) no . . . . N4 Cd1 N6 C30 87.8(2) no . . . . N4 Cd1 N6 C37 -107.2(3) no . . . . N6 Cd1 N4 C8 -152.9(2) no . . . . N6 Cd1 N4 C15 18.6(3) no . . . . N5 Cd1 N6 C30 -155.98(18) no . . . . N5 Cd1 N6 C37 9.0(3) no . . . . N6 Cd1 N5 C19 90.3(3) no . . . . N6 Cd1 N5 C26 -112.5(3) no . . . . C17 O1 C12 C11 9.1(8) no . . . . C17 O1 C12 C13 -171.4(5) no . . . . C28 O2 C23 C22 8.6(7) no . . . . C28 O2 C23 C24 -171.8(4) no . . . . C39 O5 C34 C33 -4.0(6) no . . . . C39 O5 C34 C35 175.7(3) no . . . . Cd1 N1 C1 C2 53.7(4) no . . . . Cd1 N1 C6 C5 16.4(4) no . . . . Cd1 N1 C7 C8 -40.8(4) no . . . . C1 N1 C6 C5 132.2(4) no . . . . C6 N1 C1 C2 -66.2(5) no . . . . C1 N1 C7 C8 -152.5(4) no . . . . C7 N1 C1 C2 166.1(4) no . . . . C6 N1 C7 C8 79.6(5) no . . . . C7 N1 C6 C5 -100.5(5) no . . . . Cd1 N2 C2 C1 15.1(5) no . . . . Cd1 N2 C3 C4 54.5(4) no . . . . Cd1 N2 C18 C19 -47.9(4) no . . . . C2 N2 C3 C4 -67.0(5) no . . . . C3 N2 C2 C1 131.6(4) no . . . . C2 N2 C18 C19 72.6(5) no . . . . C18 N2 C2 C1 -100.1(4) no . . . . C3 N2 C18 C19 -159.8(4) no . . . . C18 N2 C3 C4 166.1(4) no . . . . Cd1 N3 C4 C3 14.8(5) no . . . . Cd1 N3 C5 C6 54.9(4) no . . . . Cd1 N3 C29 C30 -48.2(4) no . . . . C4 N3 C5 C6 -64.3(5) no . . . . C5 N3 C4 C3 130.8(4) no . . . . C4 N3 C29 C30 71.0(4) no . . . . C29 N3 C4 C3 -101.6(5) no . . . . C5 N3 C29 C30 -160.6(3) no . . . . C29 N3 C5 C6 167.8(3) no . . . . Cd1 N4 C8 C7 -14.5(5) no . . . . Cd1 N4 C8 C9 170.5(3) no . . . . Cd1 N4 C15 C14 14.0(6) no . . . . Cd1 N4 C15 C16 -169.8(3) no . . . . C8 N4 C15 C14 -174.9(4) no . . . . C8 N4 C15 C16 1.3(6) no . . . . C15 N4 C8 C7 173.6(4) no . . . . C15 N4 C8 C9 -1.4(7) no . . . . Cd1 N5 C19 C18 -24.6(5) no . . . . Cd1 N5 C19 C20 157.0(3) no . . . . Cd1 N5 C26 C25 29.7(6) no . . . . Cd1 N5 C26 C27 -152.5(3) no . . . . C19 N5 C26 C25 -174.5(4) no . . . . C19 N5 C26 C27 3.2(6) no . . . . C26 N5 C19 C18 176.4(4) no . . . . C26 N5 C19 C20 -2.0(7) no . . . . Cd1 N6 C30 C29 -18.1(4) no . . . . Cd1 N6 C30 C31 163.6(3) no . . . . Cd1 N6 C37 C36 17.8(5) no . . . . Cd1 N6 C37 C38 -163.1(2) no . . . . C30 N6 C37 C36 -177.8(3) no . . . . C30 N6 C37 C38 1.4(5) no . . . . C37 N6 C30 C29 175.5(3) no . . . . C37 N6 C30 C31 -2.8(5) no . . . . N1 C1 C2 N2 -48.7(6) no . . . . N2 C3 C4 N3 -48.9(6) no . . . . N3 C5 C6 N1 -50.0(5) no . . . . N1 C7 C8 N4 40.2(6) no . . . . N1 C7 C8 C9 -144.6(4) no . . . . N4 C8 C9 C10 -0.3(7) no . . . . C7 C8 C9 C10 -175.2(4) no . . . . C8 C9 C10 C16 2.1(7) no . . . . C9 C10 C16 C11 176.7(5) no . . . . C9 C10 C16 C15 -2.1(7) no . . . . C12 C11 C16 C10 -177.6(5) no . . . . C12 C11 C16 C15 1.2(7) no . . . . C16 C11 C12 O1 -179.0(5) no . . . . C16 C11 C12 C13 1.6(8) no . . . . O1 C12 C13 C14 177.0(4) no . . . . C11 C12 C13 C14 -3.5(8) no . . . . C12 C13 C14 C15 2.5(8) no . . . . C13 C14 C15 N4 176.6(5) no . . . . C13 C14 C15 C16 0.3(7) no . . . . N4 C15 C16 C10 0.4(7) no . . . . N4 C15 C16 C11 -178.5(4) no . . . . C14 C15 C16 C10 176.7(4) no . . . . C14 C15 C16 C11 -2.2(7) no . . . . N2 C18 C19 N5 52.7(6) no . . . . N2 C18 C19 C20 -128.9(4) no . . . . N5 C19 C20 C21 -0.5(8) no . . . . C18 C19 C20 C21 -178.7(4) no . . . . C19 C20 C21 C27 1.7(8) no . . . . C20 C21 C27 C22 180.0(5) no . . . . C20 C21 C27 C26 -0.5(7) no . . . . C23 C22 C27 C21 -178.4(4) no . . . . C23 C22 C27 C26 2.1(7) no . . . . C27 C22 C23 O2 -178.7(4) no . . . . C27 C22 C23 C24 1.7(7) no . . . . O2 C23 C24 C25 177.4(4) no . . . . C22 C23 C24 C25 -3.0(8) no . . . . C23 C24 C25 C26 0.4(8) no . . . . C24 C25 C26 N5 -178.8(4) no . . . . C24 C25 C26 C27 3.4(7) no . . . . N5 C26 C27 C21 -2.0(7) no . . . . N5 C26 C27 C22 177.6(4) no . . . . C25 C26 C27 C21 175.8(4) no . . . . C25 C26 C27 C22 -4.7(7) no . . . . N3 C29 C30 N6 47.3(5) no . . . . N3 C29 C30 C31 -134.3(4) no . . . . N6 C30 C31 C32 2.2(6) no . . . . C29 C30 C31 C32 -176.1(3) no . . . . C30 C31 C32 C38 -0.1(6) no . . . . C31 C32 C38 C33 177.9(3) no . . . . C31 C32 C38 C37 -1.2(5) no . . . . C34 C33 C38 C32 -178.8(3) no . . . . C34 C33 C38 C37 0.3(5) no . . . . C38 C33 C34 O5 179.0(3) no . . . . C38 C33 C34 C35 -0.6(5) no . . . . O5 C34 C35 C36 -179.6(4) no . . . . C33 C34 C35 C36 0.1(6) no . . . . C34 C35 C36 C37 0.7(7) no . . . . C35 C36 C37 N6 178.1(4) no . . . . C35 C36 C37 C38 -1.1(6) no . . . . N6 C37 C38 C32 0.6(5) no . . . . N6 C37 C38 C33 -178.5(3) no . . . . C36 C37 C38 C32 179.7(3) no . . . . C36 C37 C38 C33 0.6(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 C14 3.462(5) no . . Cd1 C25 3.589(5) no . . Cd1 C36 3.551(5) no . . O1 C14 3.591(6) no . . O2 C25 3.597(7) no . . O5 C36 3.595(6) no . . N1 C4 3.492(8) no . . N2 C6 3.499(7) no . . N3 C2 3.513(7) no . . N4 C5 3.468(6) no . . N4 C6 3.585(6) no . . N4 C10 2.778(6) no . . N4 C25 3.404(6) no . . N5 C1 3.439(7) no . . N5 C2 3.575(6) no . . N5 C21 2.784(7) no . . N5 C36 3.512(7) no . . N6 C3 3.341(6) no . . N6 C4 3.465(6) no . . N6 C14 3.528(6) no . . N6 C32 2.800(7) no . . C1 C18 3.371(8) no . . C1 C19 3.315(7) no . . C2 C4 3.018(8) no . . C2 C6 3.031(7) no . . C2 C19 3.037(7) no . . C3 C29 3.409(7) no . . C3 C30 3.350(7) no . . C4 C6 3.023(9) no . . C4 C30 3.025(7) no . . C5 C7 3.394(8) no . . C5 C8 3.470(7) no . . C6 C8 3.165(7) no . . C8 C16 2.767(7) no . . C9 C15 2.748(8) no . . C11 C14 2.801(7) no . . C11 C17 2.813(8) no . . C12 C15 2.793(7) no . . C13 C16 2.800(8) no . . C19 C27 2.756(7) no . . C20 C26 2.747(6) no . . C22 C25 2.798(7) no . . C22 C28 2.818(8) no . . C23 C26 2.799(7) no . . C24 C27 2.782(6) no . . C30 C38 2.755(6) no . . C31 C37 2.745(6) no . . C33 C36 2.810(8) no . . C33 C39 2.788(7) no . . C34 C37 2.800(6) no . . C35 C38 2.762(7) no . . Cl1 C20 3.544(6) no . . O1 C10 3.554(6) no . 2_545 O1 C22 3.530(6) no . 4_564 O2 C17 3.256(7) no . 2_545 O2 C17 3.548(8) no . 4_565 O3 O7 3.379(5) no . 2_656 O3 C3 3.379(6) no . 2_646 O3 C18 3.305(6) no . . O3 C19 3.505(6) no . . O3 C20 3.256(7) no . . O3 C31 3.212(7) no . 4_565 O3 C32 3.138(6) no . 4_565 O4 O5 3.573(5) no . 4_555 O4 C2 3.540(7) no . 1_545 O4 C4 3.535(7) no . 1_545 O4 C20 3.338(6) no . . O4 C21 3.479(7) no . . O4 C39 3.359(6) no . 4_555 O5 O4 3.573(5) no . 4_554 O5 C33 3.522(5) no . 3_666 O6 N5 3.587(6) no . . O6 C4 3.426(6) no . 1_545 O6 C18 3.462(6) no . . O6 C19 3.221(6) no . . O6 C20 3.462(7) no . . O6 C35 3.239(7) no . . O6 C36 3.369(6) no . . O6 C39 3.559(7) no . 3_666 O7 O3 3.379(5) no . 2_646 O7 C4 3.332(6) no . 1_545 O7 C18 3.494(6) no . 2_646 O7 C32 3.468(7) no . 3_666 O7 C33 3.374(7) no . 3_666 O7 C39 3.505(7) no . 4_555 O8 C13 3.568(9) no . . O8 C35 3.428(8) no . . O8 C36 3.447(8) no . . O9 C16 3.596(14) no . 1_545 O9 C22 3.488(11) no . 4_554 O10 C17 3.225(16) no . 2_545 O10 C24 3.271(16) no . . O11 C1 3.394(10) no . 4_564 O11 C7 3.476(9) no . 4_564 O11 C13 3.542(9) no . . O11 C28 3.335(9) no . 4_554 N5 O6 3.587(6) no . . C1 O11 3.394(10) no . 4_565 C2 O4 3.540(7) no . 1_565 C3 O3 3.379(6) no . 2_656 C4 O4 3.535(7) no . 1_565 C4 O6 3.426(6) no . 1_565 C4 O7 3.332(6) no . 1_565 C7 O11 3.476(9) no . 4_565 C9 C17 3.400(8) no . 2_555 C10 O1 3.554(6) no . 2_555 C10 C17 3.402(8) no . 2_555 C10 C28 3.432(8) no . 3_566 C12 C22 3.524(7) no . 4_564 C13 O8 3.568(9) no . . C13 O11 3.542(9) no . . C13 C21 3.448(8) no . 4_564 C16 O9 3.596(14) no . 1_565 C16 C28 3.476(9) no . 3_566 C17 O2 3.256(7) no . 2_555 C17 O2 3.548(8) no . 4_564 C17 O10 3.225(16) no . 2_555 C17 C9 3.400(8) no . 2_545 C17 C10 3.402(8) no . 2_545 C17 C23 3.356(9) no . 4_564 C18 O3 3.305(6) no . . C18 O6 3.462(6) no . . C18 O7 3.494(6) no . 2_656 C19 O3 3.505(6) no . . C19 O6 3.221(6) no . . C20 Cl1 3.544(6) no . . C20 O3 3.256(7) no . . C20 O4 3.338(6) no . . C20 O6 3.462(7) no . . C20 C31 3.529(6) no . 4_565 C21 O4 3.479(7) no . . C21 C13 3.448(8) no . 4_565 C22 O1 3.530(6) no . 4_565 C22 O9 3.488(11) no . 4_555 C22 C12 3.524(7) no . 4_565 C23 C17 3.356(9) no . 4_565 C24 O10 3.271(16) no . . C28 O11 3.335(9) no . 4_555 C28 C10 3.432(8) no . 3_566 C28 C16 3.476(9) no . 3_566 C31 O3 3.212(7) no . 4_564 C31 C20 3.529(6) no . 4_564 C32 O3 3.138(6) no . 4_564 C32 O7 3.468(7) no . 3_666 C33 O5 3.522(5) no . 3_666 C33 O7 3.374(7) no . 3_666 C35 O6 3.239(7) no . . C35 O8 3.428(8) no . . C36 O6 3.369(6) no . . C36 O8 3.447(8) no . . C39 O4 3.359(6) no . 4_554 C39 O6 3.559(7) no . 3_666 C39 O7 3.505(7) no . 4_554 Cd1 H2 3.13(6) no . . Cd1 H6 3.08(6) no . . Cd1 H9 3.23(6) no . . Cd1 H13 3.38(6) no . . Cd1 H19 2.85(5) no . . Cd1 H23 3.14(4) no . . Cd1 H29 3.10(6) no . . Cd1 H33 3.22(5) no . . Cd1 H39 3.06(5) no . . O1 H17 2.61(7) no . . O1 H18 2.43(6) no . . O2 H27 2.75(5) no . . O2 H28 2.45(7) no . . O5 H37 2.65(5) no . . O5 H38 2.41(7) no . . N1 H3 2.80(6) no . . N1 H4 3.28(5) no . . N1 H7 3.41(6) no . . N1 H9 2.80(7) no . . N1 H10 3.37(7) no . . N2 H1 3.34(6) no . . N2 H2 2.78(6) no . . N2 H7 2.78(6) no . . N2 H8 3.33(6) no . . N2 H11 3.35(6) no . . N3 H3 3.33(6) no . . N3 H5 3.31(5) no . . N3 H6 2.77(6) no . . N3 H11 2.79(7) no . . N3 H12 3.21(8) no . . N4 H9 2.86(6) no . . N4 H13 2.81(6) no . . N4 H14 3.24(6) no . . N4 H15 3.19(5) no . . N4 H19 2.45(6) no . . N4 H29 2.74(6) no . . N4 H33 3.50(6) no . . N5 H2 2.85(6) no . . N5 H13 3.54(6) no . . N5 H23 2.68(5) no . . N5 H24 3.18(5) no . . N5 H25 3.31(6) no . . N5 H29 2.59(6) no . . N5 H39 2.77(6) no . . N6 H6 2.67(5) no . . N6 H19 2.76(5) no . . N6 H23 3.38(5) no . . N6 H33 2.78(5) no . . N6 H34 3.16(5) no . . N6 H35 3.20(5) no . . N6 H36 3.59(6) no . . N6 H39 2.55(5) no . . C1 H11 2.38(6) no . . C1 H12 3.05(7) no . . C1 H13 2.49(5) no . . C1 H14 2.88(5) no . . C2 H5 2.69(7) no . . C2 H6 3.31(7) no . . C2 H7 2.88(6) no . . C2 H11 2.63(6) no . . C2 H23 3.26(5) no . . C2 H24 2.59(5) no . . C3 H3 2.41(7) no . . C3 H4 2.99(7) no . . C3 H11 3.58(6) no . . C3 H23 2.49(5) no . . C3 H24 2.84(5) no . . C4 H3 2.58(7) no . . C4 H9 3.43(6) no . . C4 H10 2.77(6) no . . C4 H11 2.82(7) no . . C4 H33 3.28(5) no . . C4 H34 2.60(5) no . . C5 H3 3.54(6) no . . C5 H7 2.42(5) no . . C5 H8 3.01(6) no . . C5 H33 2.44(6) no . . C5 H34 2.72(5) no . . C6 H1 2.64(6) no . . C6 H2 3.22(6) no . . C6 H3 2.78(6) no . . C6 H7 2.71(5) no . . C6 H13 3.33(6) no . . C6 H14 2.61(6) no . . C7 H1 2.74(5) no . . C7 H2 2.45(5) no . . C7 H9 3.22(7) no . . C7 H11 3.14(6) no . . C7 H12 2.48(7) no . . C7 H15 2.62(4) no . . C8 H9 2.86(7) no . . C8 H12 3.12(6) no . . C8 H16 3.26(5) no . . C9 H9 3.55(7) no . . C9 H13 3.01(5) no . . C9 H14 2.58(5) no . . C10 H17 2.67(6) no . . C11 H16 2.68(7) no . . C11 H18 3.27(7) no . . C11 H20 2.70(5) no . . C11 H21 2.70(6) no . . C12 H19 3.27(5) no . . C12 H20 2.59(5) no . . C12 H21 2.61(6) no . . C12 H22 3.24(7) no . . C13 H17 3.21(6) no . . C14 H29 2.79(7) no . . C15 H9 3.56(6) no . . C15 H16 3.29(6) no . . C15 H17 3.26(5) no . . C15 H18 3.30(7) no . . C15 H29 2.90(6) no . . C16 H15 3.26(5) no . . C16 H19 3.21(5) no . . C17 H17 2.52(7) no . . C18 H2 3.25(6) no . . C18 H3 3.25(6) no . . C18 H4 2.35(6) no . . C18 H5 2.86(6) no . . C18 H6 2.56(7) no . . C18 H25 2.75(7) no . . C19 H2 2.78(6) no . . C19 H4 2.88(6) no . . C19 H26 3.33(6) no . . C19 H39 3.55(6) no . . C20 H2 3.29(5) no . . C20 H4 3.32(6) no . . C20 H23 3.15(6) no . . C20 H24 2.54(6) no . . C21 H27 2.61(6) no . . C22 H26 2.62(5) no . . C22 H28 3.15(6) no . . C22 H30 2.87(6) no . . C22 H31 2.72(7) no . . C23 H29 3.32(8) no . . C23 H30 2.76(6) no . . C23 H31 2.65(7) no . . C23 H32 3.08(7) no . . C24 H27 3.35(6) no . . C25 H19 3.44(6) no . . C25 H39 3.34(6) no . . C26 H2 3.42(5) no . . C26 H13 3.54(6) no . . C26 H26 3.31(6) no . . C26 H27 3.33(7) no . . C26 H28 3.14(6) no . . C26 H39 3.31(7) no . . C27 H25 3.30(6) no . . C27 H28 3.60(6) no . . C27 H29 3.33(7) no . . C28 H27 2.61(6) no . . C29 H6 3.24(6) no . . C29 H7 3.04(5) no . . C29 H8 2.43(5) no . . C29 H9 2.65(7) no . . C29 H10 2.83(7) no . . C29 H35 2.64(5) no . . C30 H6 2.74(6) no . . C30 H8 2.96(5) no . . C30 H36 3.11(6) no . . C31 H6 3.36(7) no . . C31 H8 3.46(6) no . . C31 H33 3.16(6) no . . C31 H34 2.60(5) no . . C32 H37 2.66(5) no . . C33 H36 2.60(5) no . . C33 H38 3.16(7) no . . C33 H40 2.71(6) no . . C33 H42 2.76(7) no . . C34 H39 3.19(6) no . . C34 H40 2.64(6) no . . C34 H41 3.15(6) no . . C34 H42 2.61(8) no . . C35 H37 3.25(6) no . . C36 H19 3.15(5) no . . C36 H23 3.38(5) no . . C37 H6 3.25(6) no . . C37 H19 3.19(5) no . . C37 H23 3.44(5) no . . C37 H36 3.13(6) no . . C37 H37 3.29(6) no . . C37 H38 3.18(6) no . . C38 H35 3.24(5) no . . C38 H39 3.21(6) no . . C39 H37 2.51(5) no . . H1 H3 2.36(9) no . . H1 H4 2.40(8) no . . H1 H11 2.38(9) no . . H1 H12 3.01(8) no . . H1 H13 2.81(7) no . . H1 H14 2.83(7) no . . H2 H3 2.92(8) no . . H2 H4 2.29(7) no . . H2 H11 3.28(8) no . . H2 H13 2.11(7) no . . H2 H14 3.02(7) no . . H3 H5 2.41(9) no . . H3 H6 3.42(10) no . . H3 H7 2.18(9) no . . H3 H8 3.40(9) no . . H3 H11 2.10(8) no . . H3 H12 3.55(8) no . . H3 H24 3.34(8) no . . H4 H5 3.02(9) no . . H4 H11 3.47(8) no . . H4 H23 3.29(8) no . . H4 H24 2.18(8) no . . H4 H25 3.28(8) no . . H5 H7 2.20(7) no . . H5 H8 2.33(8) no . . H5 H23 2.96(7) no . . H5 H24 2.92(8) no . . H6 H7 2.78(8) no . . H6 H8 2.36(8) no . . H6 H23 2.17(8) no . . H6 H24 3.06(9) no . . H7 H9 3.49(7) no . . H7 H10 2.52(7) no . . H7 H11 2.29(9) no . . H7 H12 3.47(9) no . . H7 H34 3.09(7) no . . H8 H10 3.04(8) no . . H8 H11 3.58(9) no . . H8 H33 3.37(7) no . . H8 H34 2.27(7) no . . H8 H35 3.39(8) no . . H9 H11 2.90(8) no . . H9 H12 2.18(10) no . . H9 H14 3.53(10) no . . H9 H33 2.20(9) no . . H9 H34 3.01(9) no . . H10 H11 2.34(9) no . . H10 H12 2.23(11) no . . H10 H33 2.88(9) no . . H10 H34 2.77(9) no . . H11 H14 3.22(8) no . . H12 H13 3.44(9) no . . H12 H14 2.30(9) no . . H13 H15 3.08(6) no . . H14 H15 2.31(6) no . . H15 H16 2.36(7) no . . H16 H17 2.56(9) no . . H17 H20 2.21(8) no . . H17 H21 2.31(9) no . . H17 H22 3.52(10) no . . H18 H19 2.44(8) no . . H19 H29 2.45(9) no . . H19 H33 3.55(7) no . . H19 H39 2.80(7) no . . H23 H25 3.40(9) no . . H23 H39 3.21(7) no . . H24 H25 2.39(9) no . . H25 H26 2.42(8) no . . H26 H27 2.35(7) no . . H27 H30 2.42(8) no . . H27 H31 2.37(9) no . . H27 H32 3.58(8) no . . H28 H29 2.27(9) no . . H29 H39 2.88(9) no . . H33 H35 3.28(7) no . . H34 H35 2.40(7) no . . H35 H36 2.27(7) no . . H36 H37 2.49(7) no . . H37 H40 2.24(7) no . . H37 H41 3.50(7) no . . H37 H42 2.37(8) no . . H38 H39 2.24(8) no . . Cl1 H3 3.52(6) no . 1_545 Cl1 H5 3.47(5) no . 2_646 Cl1 H7 2.90(5) no . 1_545 Cl1 H8 3.55(6) no . 1_545 Cl1 H25 3.44(7) no . . Cl1 H35 3.59(5) no . 4_565 Cl1 H37 3.28(6) no . 3_666 Cl1 H40 3.58(6) no . 3_666 Cl1 H41 3.27(5) no . 4_555 Cl1 H42 3.50(7) no . 3_666 Cl1 H42 3.46(6) no . 4_555 Cl2 H1 3.17(6) no . 4_564 Cl2 H9 3.21(6) no . 1_545 Cl2 H18 3.56(6) no . . Cl2 H20 3.49(6) no . 2_545 Cl2 H27 3.33(6) no . 4_554 Cl2 H30 3.37(5) no . 4_554 O1 H13 2.65(6) no . 4_564 O1 H16 2.72(6) no . 2_545 O2 H12 3.54(7) no . 1_545 O2 H14 3.27(6) no . 1_545 O2 H15 3.22(5) no . 1_545 O2 H20 3.57(6) no . 2_545 O2 H21 3.27(6) no . 2_545 O2 H21 2.64(7) no . 4_565 O2 H22 2.47(7) no . 2_545 O2 H28 3.25(6) no . 3_566 O3 H5 2.51(6) no . 2_646 O3 H6 3.51(5) no . 2_646 O3 H23 3.16(5) no . . O3 H24 2.88(5) no . . O3 H25 2.83(7) no . . O3 H35 2.87(5) no . 4_565 O3 H36 2.74(5) no . 4_565 O3 H40 3.57(6) no . 3_666 O3 H41 3.23(5) no . 4_555 O3 H42 3.00(8) no . 3_666 O4 H3 2.47(6) no . 1_545 O4 H5 3.59(6) no . 1_545 O4 H7 2.74(6) no . 1_545 O4 H11 2.90(5) no . 1_545 O4 H25 3.24(6) no . . O4 H26 3.58(6) no . . O4 H35 3.18(4) no . 4_565 O4 H41 3.00(5) no . 4_555 O4 H42 2.97(6) no . 4_555 O5 H8 3.56(6) no . 1_545 O5 H34 2.88(5) no . 1_545 O5 H35 3.09(5) no . 1_545 O5 H37 3.50(5) no . 3_666 O6 H7 2.74(5) no . 1_545 O6 H8 3.22(6) no . 1_545 O6 H10 3.26(6) no . 1_545 O6 H11 3.58(6) no . 1_545 O6 H23 2.93(5) no . . O6 H37 3.07(6) no . 3_666 O6 H38 3.06(6) no . . O6 H39 3.25(5) no . . O6 H40 2.82(6) no . 3_666 O6 H42 3.38(7) no . 3_666 O7 H5 3.01(6) no . 1_545 O7 H5 3.29(5) no . 2_646 O7 H7 2.85(5) no . 1_545 O7 H8 3.07(5) no . 1_545 O7 H23 3.48(4) no . 2_646 O7 H24 2.80(5) no . 2_646 O7 H36 2.80(5) no . 3_666 O7 H37 2.59(6) no . 3_666 O7 H41 3.09(5) no . 4_555 O7 H42 3.53(6) no . 3_666 O7 H42 2.96(7) no . 4_555 O8 H1 2.98(6) no . 4_564 O8 H9 3.18(6) no . 1_545 O8 H10 3.10(6) no . 1_545 O8 H18 3.13(6) no . . O8 H19 3.37(5) no . . O8 H29 3.25(7) no . . O8 H38 3.13(6) no . . O8 H39 3.21(5) no . . O9 H9 2.71(6) no . 1_545 O9 H26 2.89(6) no . 4_554 O9 H27 2.50(6) no . 4_554 O9 H30 3.38(5) no . 4_554 O9 H31 3.51(6) no . 4_554 O9 H33 2.84(5) no . 1_545 O10 H9 3.33(6) no . 1_545 O10 H17 2.90(6) no . 2_545 O10 H20 2.40(6) no . 2_545 O10 H21 3.15(7) no . 2_545 O10 H28 2.75(7) no . . O10 H29 3.54(7) no . . O11 H1 2.63(6) no . 4_564 O11 H2 3.45(6) no . 4_564 O11 H13 3.32(6) no . 4_564 O11 H14 2.89(6) no . 4_564 O11 H16 3.30(6) no . 2_545 O11 H17 3.31(7) no . 2_545 O11 H18 2.97(6) no . . O11 H27 3.07(6) no . 4_554 O11 H30 2.38(5) no . 4_554 O11 H31 3.46(6) no . 4_554 N3 H38 3.46(6) no . 1_565 N6 H25 3.29(7) no . 4_564 C1 H18 3.01(7) no . 4_565 C3 H36 3.46(5) no . 3_676 C3 H41 3.33(5) no . 3_666 C4 H36 3.39(5) no . 3_676 C4 H38 3.59(6) no . 1_565 C5 H38 3.25(7) no . 1_565 C7 H30 3.58(7) no . 1_565 C9 H15 3.23(5) no . 3_576 C9 H20 3.06(5) no . 2_555 C9 H22 3.09(7) no . 2_555 C9 H32 3.28(6) no . 3_566 C10 H20 2.93(6) no . 2_555 C10 H22 3.46(8) no . 2_555 C10 H30 3.16(6) no . 3_566 C10 H32 2.85(6) no . 3_566 C11 H27 3.59(6) no . 4_564 C11 H30 3.47(7) no . 3_566 C11 H31 3.58(7) no . 3_566 C11 H31 3.06(6) no . 4_564 C11 H32 3.32(7) no . 3_566 C12 H16 3.44(6) no . 2_545 C12 H27 3.54(6) no . 4_564 C13 H2 3.22(6) no . 4_564 C13 H26 3.43(6) no . 4_564 C14 H26 3.37(6) no . 4_564 C15 H32 3.32(7) no . 3_566 C16 H30 3.42(6) no . 3_566 C16 H32 2.85(7) no . 3_566 C17 H13 3.51(6) no . 4_564 C17 H15 2.97(5) no . 2_545 C17 H16 2.86(6) no . 2_545 C17 H28 3.21(6) no . 2_555 C17 H31 3.34(6) no . 4_564 C18 H41 3.56(6) no . 3_666 C21 H18 3.46(7) no . 4_565 C21 H33 3.44(5) no . 4_565 C22 H12 2.93(7) no . 1_545 C22 H21 3.08(6) no . 4_565 C23 H12 2.97(7) no . 1_545 C23 H14 3.58(6) no . 1_545 C23 H21 2.67(7) no . 4_565 C23 H22 3.52(7) no . 2_545 C23 H22 3.39(7) no . 4_565 C24 H12 3.35(7) no . 1_545 C24 H21 3.45(6) no . 2_545 C24 H21 3.29(7) no . 4_565 C24 H22 3.31(8) no . 4_565 C24 H32 3.45(6) no . 3_566 C27 H11 3.58(6) no . 1_545 C27 H12 3.29(7) no . 1_545 C28 H14 3.24(6) no . 1_545 C28 H15 3.58(5) no . 1_545 C28 H16 3.53(6) no . 3_566 C28 H21 2.84(6) no . 4_565 C28 H22 3.29(7) no . 2_545 C28 H28 3.37(6) no . 3_566 C29 H26 3.29(5) no . 4_564 C29 H38 3.24(6) no . 1_565 C30 H25 2.87(7) no . 4_564 C30 H26 3.48(5) no . 4_564 C31 H25 2.56(6) no . 4_564 C31 H41 3.44(5) no . 1_565 C32 H8 3.28(6) no . 3_676 C32 H24 3.29(5) no . 4_564 C32 H25 2.68(6) no . 4_564 C33 H4 3.16(5) no . 4_564 C33 H24 3.50(5) no . 4_564 C33 H40 3.12(6) no . 3_666 C34 H4 3.30(5) no . 4_564 C34 H34 3.57(5) no . 1_545 C34 H37 3.49(5) no . 3_666 C34 H40 3.14(6) no . 3_666 C35 H10 3.21(7) no . 1_545 C35 H34 3.26(5) no . 1_545 C35 H40 3.12(5) no . 3_666 C36 H40 3.10(5) no . 3_666 C37 H25 3.36(6) no . 4_564 C37 H40 3.09(5) no . 3_666 C38 H4 3.46(5) no . 4_564 C38 H24 3.45(6) no . 4_564 C38 H25 3.10(6) no . 4_564 C38 H40 3.09(6) no . 3_666 C39 H6 3.32(6) no . 3_666 C39 H23 2.98(5) no . 3_666 C39 H35 3.30(5) no . 1_545 H1 Cl2 3.17(6) no . 4_565 H1 O8 2.98(6) no . 4_565 H1 O11 2.63(6) no . 4_565 H1 H18 2.93(9) no . 4_565 H2 O11 3.45(6) no . 4_565 H2 C13 3.22(6) no . 4_565 H2 H18 2.30(9) no . 4_565 H3 Cl1 3.52(6) no . 1_565 H3 O4 2.47(6) no . 1_565 H3 H42 3.17(8) no . 4_565 H4 C33 3.16(5) no . 4_565 H4 C34 3.30(5) no . 4_565 H4 C38 3.46(5) no . 4_565 H4 H37 3.40(7) no . 4_565 H4 H42 3.45(8) no . 4_565 H5 Cl1 3.47(5) no . 2_656 H5 O3 2.51(6) no . 2_656 H5 O4 3.59(6) no . 1_565 H5 O7 3.01(6) no . 1_565 H5 O7 3.29(5) no . 2_656 H5 H36 3.00(8) no . 3_676 H5 H41 3.32(8) no . 3_666 H5 H42 3.06(9) no . 4_565 H6 O3 3.51(5) no . 2_656 H6 C39 3.32(6) no . 3_666 H6 H35 3.51(8) no . 3_676 H6 H36 3.44(8) no . 3_676 H6 H40 3.36(8) no . 3_666 H6 H41 2.56(8) no . 3_666 H7 Cl1 2.90(5) no . 1_565 H7 O4 2.74(6) no . 1_565 H7 O6 2.74(5) no . 1_565 H7 O7 2.85(5) no . 1_565 H7 H36 3.60(8) no . 3_676 H7 H38 3.48(8) no . 1_565 H8 Cl1 3.55(6) no . 1_565 H8 O5 3.56(6) no . 1_565 H8 O6 3.22(6) no . 1_565 H8 O7 3.07(5) no . 1_565 H8 C32 3.28(6) no . 3_676 H8 H36 2.65(7) no . 3_676 H8 H37 3.57(8) no . 3_676 H8 H38 3.11(8) no . 1_565 H9 Cl2 3.21(6) no . 1_565 H9 O8 3.18(6) no . 1_565 H9 O9 2.71(6) no . 1_565 H9 O10 3.33(6) no . 1_565 H10 O6 3.26(6) no . 1_565 H10 O8 3.10(6) no . 1_565 H10 C35 3.21(7) no . 1_565 H10 H38 2.44(10) no . 1_565 H10 H39 3.29(9) no . 1_565 H11 O4 2.90(5) no . 1_565 H11 O6 3.58(6) no . 1_565 H11 C27 3.58(6) no . 1_565 H12 O2 3.54(7) no . 1_565 H12 C22 2.93(7) no . 1_565 H12 C23 2.97(7) no . 1_565 H12 C24 3.35(7) no . 1_565 H12 C27 3.29(7) no . 1_565 H12 H27 3.21(10) no . 1_565 H13 O1 2.65(6) no . 4_565 H13 O11 3.32(6) no . 4_565 H13 C17 3.51(6) no . 4_565 H13 H16 3.58(9) no . 3_576 H13 H18 2.91(8) no . 4_565 H13 H22 3.31(9) no . 4_565 H14 O2 3.27(6) no . 1_565 H14 O11 2.89(6) no . 4_565 H14 C23 3.58(6) no . 1_565 H14 C28 3.24(6) no . 1_565 H14 H16 3.51(9) no . 3_576 H14 H27 3.60(8) no . 1_565 H14 H30 2.59(9) no . 1_565 H14 H32 3.58(9) no . 1_565 H15 O2 3.22(5) no . 1_565 H15 C9 3.23(5) no . 3_576 H15 C17 2.97(5) no . 2_555 H15 C28 3.58(5) no . 1_565 H15 H15 2.79(7) no . 3_576 H15 H20 2.87(7) no . 2_555 H15 H22 2.43(8) no . 2_555 H15 H30 3.47(8) no . 1_565 H15 H32 3.38(8) no . 1_565 H16 O1 2.72(6) no . 2_555 H16 O11 3.30(6) no . 2_555 H16 C12 3.44(6) no . 2_555 H16 C17 2.86(6) no . 2_555 H16 C28 3.53(6) no . 3_566 H16 H13 3.58(9) no . 3_576 H16 H14 3.51(9) no . 3_576 H16 H20 2.51(8) no . 2_555 H16 H22 3.07(10) no . 2_555 H16 H30 2.99(9) no . 3_566 H16 H32 3.18(8) no . 3_566 H17 O10 2.90(6) no . 2_555 H17 O11 3.31(7) no . 2_555 H17 H30 3.24(10) no . 3_566 H17 H31 3.52(9) no . 3_566 H17 H31 2.74(8) no . 4_564 H17 H32 3.50(9) no . 3_566 H18 Cl2 3.56(6) no . . H18 O8 3.13(6) no . . H18 O11 2.97(6) no . . H18 C1 3.01(7) no . 4_564 H18 C21 3.46(7) no . 4_564 H18 H1 2.93(9) no . 4_564 H18 H2 2.30(9) no . 4_564 H18 H13 2.91(8) no . 4_564 H19 O8 3.37(5) no . . H19 H26 3.56(8) no . 4_564 H20 Cl2 3.49(6) no . 2_555 H20 O2 3.57(6) no . 2_555 H20 O10 2.40(6) no . 2_555 H20 C9 3.06(5) no . 2_545 H20 C10 2.93(6) no . 2_545 H20 H15 2.87(7) no . 2_545 H20 H16 2.51(8) no . 2_545 H20 H28 3.10(8) no . 2_555 H20 H31 3.58(8) no . 4_564 H21 O2 3.27(6) no . 2_555 H21 O2 2.64(7) no . 4_564 H21 O10 3.15(7) no . 2_555 H21 C22 3.08(6) no . 4_564 H21 C23 2.67(7) no . 4_564 H21 C24 3.45(6) no . 2_555 H21 C24 3.29(7) no . 4_564 H21 C28 2.84(6) no . 4_564 H21 H27 3.37(8) no . 4_564 H21 H28 2.72(8) no . 2_555 H21 H28 3.52(10) no . 4_564 H21 H31 2.35(8) no . 4_564 H21 H32 3.23(9) no . 4_564 H22 O2 2.47(7) no . 2_555 H22 C9 3.09(7) no . 2_545 H22 C10 3.46(8) no . 2_545 H22 C23 3.52(7) no . 2_555 H22 C23 3.39(7) no . 4_564 H22 C24 3.31(8) no . 4_564 H22 C28 3.29(7) no . 2_555 H22 H13 3.31(9) no . 4_564 H22 H15 2.43(8) no . 2_545 H22 H16 3.07(10) no . 2_545 H22 H28 3.15(9) no . 2_555 H22 H28 3.36(10) no . 4_564 H22 H32 2.86(10) no . 2_555 H23 O3 3.16(5) no . . H23 O6 2.93(5) no . . H23 O7 3.48(4) no . 2_656 H23 C39 2.98(5) no . 3_666 H23 H40 2.67(8) no . 3_666 H23 H41 2.76(8) no . 3_666 H23 H42 3.10(8) no . 3_666 H24 O3 2.88(5) no . . H24 O7 2.80(5) no . 2_656 H24 C32 3.29(5) no . 4_565 H24 C33 3.50(5) no . 4_565 H24 C38 3.45(6) no . 4_565 H24 H36 3.11(7) no . 4_565 H24 H37 3.36(7) no . 4_565 H25 Cl1 3.44(7) no . . H25 O3 2.83(7) no . . H25 O4 3.24(6) no . . H25 N6 3.29(7) no . 4_565 H25 C30 2.87(7) no . 4_565 H25 C31 2.56(6) no . 4_565 H25 C32 2.68(6) no . 4_565 H25 C37 3.36(6) no . 4_565 H25 C38 3.10(6) no . 4_565 H25 H33 3.55(9) no . 4_565 H25 H35 2.88(7) no . 4_565 H25 H36 2.98(7) no . 4_565 H26 O4 3.58(6) no . . H26 O9 2.89(6) no . 4_555 H26 C13 3.43(6) no . 4_565 H26 C14 3.37(6) no . 4_565 H26 C29 3.29(5) no . 4_565 H26 C30 3.48(5) no . 4_565 H26 H19 3.56(8) no . 4_565 H26 H33 2.53(7) no . 4_565 H26 H34 3.53(6) no . 4_565 H27 Cl2 3.33(6) no . 4_555 H27 O9 2.50(6) no . 4_555 H27 O11 3.07(6) no . 4_555 H27 C11 3.59(6) no . 4_565 H27 C12 3.54(6) no . 4_565 H27 H12 3.21(10) no . 1_545 H27 H14 3.60(8) no . 1_545 H27 H21 3.37(8) no . 4_565 H28 O2 3.25(6) no . 3_566 H28 O10 2.75(7) no . . H28 C17 3.21(6) no . 2_545 H28 C28 3.37(6) no . 3_566 H28 H20 3.10(8) no . 2_545 H28 H21 2.72(8) no . 2_545 H28 H21 3.52(10) no . 4_565 H28 H22 3.15(9) no . 2_545 H28 H22 3.36(10) no . 4_565 H28 H31 3.46(8) no . 3_566 H28 H32 2.92(8) no . 3_566 H29 O8 3.25(7) no . . H29 O10 3.54(7) no . . H30 Cl2 3.37(5) no . 4_555 H30 O9 3.38(5) no . 4_555 H30 O11 2.38(5) no . 4_555 H30 C7 3.58(7) no . 1_545 H30 C10 3.16(6) no . 3_566 H30 C11 3.47(7) no . 3_566 H30 C16 3.42(6) no . 3_566 H30 H14 2.59(9) no . 1_545 H30 H15 3.47(8) no . 1_545 H30 H16 2.99(9) no . 3_566 H30 H17 3.24(10) no . 3_566 H31 O9 3.51(6) no . 4_555 H31 O11 3.46(6) no . 4_555 H31 C11 3.58(7) no . 3_566 H31 C11 3.06(6) no . 4_565 H31 C17 3.34(6) no . 4_565 H31 H17 3.52(9) no . 3_566 H31 H17 2.74(8) no . 4_565 H31 H20 3.58(8) no . 4_565 H31 H21 2.35(8) no . 4_565 H31 H28 3.46(8) no . 3_566 H32 C9 3.28(6) no . 3_566 H32 C10 2.85(6) no . 3_566 H32 C11 3.32(7) no . 3_566 H32 C15 3.32(7) no . 3_566 H32 C16 2.85(7) no . 3_566 H32 C24 3.45(6) no . 3_566 H32 H14 3.58(9) no . 1_545 H32 H15 3.38(8) no . 1_545 H32 H16 3.18(8) no . 3_566 H32 H17 3.50(9) no . 3_566 H32 H21 3.23(9) no . 4_565 H32 H22 2.86(10) no . 2_545 H32 H28 2.92(8) no . 3_566 H33 O9 2.84(5) no . 1_565 H33 C21 3.44(5) no . 4_564 H33 H25 3.55(9) no . 4_564 H33 H26 2.53(7) no . 4_564 H33 H38 3.51(8) no . 1_565 H34 O5 2.88(5) no . 1_565 H34 C34 3.57(5) no . 1_565 H34 C35 3.26(5) no . 1_565 H34 H26 3.53(6) no . 4_564 H34 H38 2.51(7) no . 1_565 H35 Cl1 3.59(5) no . 4_564 H35 O3 2.87(5) no . 4_564 H35 O4 3.18(4) no . 4_564 H35 O5 3.09(5) no . 1_565 H35 C39 3.30(5) no . 1_565 H35 H6 3.51(8) no . 3_676 H35 H25 2.88(7) no . 4_564 H35 H41 2.55(7) no . 1_565 H36 O3 2.74(5) no . 4_564 H36 O7 2.80(5) no . 3_666 H36 C3 3.46(5) no . 3_676 H36 C4 3.39(5) no . 3_676 H36 H5 3.00(8) no . 3_676 H36 H6 3.44(8) no . 3_676 H36 H7 3.60(8) no . 3_676 H36 H8 2.65(7) no . 3_676 H36 H24 3.11(7) no . 4_564 H36 H25 2.98(7) no . 4_564 H37 Cl1 3.28(6) no . 3_666 H37 O5 3.50(5) no . 3_666 H37 O6 3.07(6) no . 3_666 H37 O7 2.59(6) no . 3_666 H37 C34 3.49(5) no . 3_666 H37 H4 3.40(7) no . 4_564 H37 H8 3.57(8) no . 3_676 H37 H24 3.36(7) no . 4_564 H38 O6 3.06(6) no . . H38 O8 3.13(6) no . . H38 N3 3.46(6) no . 1_545 H38 C4 3.59(6) no . 1_545 H38 C5 3.25(7) no . 1_545 H38 C29 3.24(6) no . 1_545 H38 H7 3.48(8) no . 1_545 H38 H8 3.11(8) no . 1_545 H38 H10 2.44(10) no . 1_545 H38 H33 3.51(8) no . 1_545 H38 H34 2.51(7) no . 1_545 H39 O6 3.25(5) no . . H39 O8 3.21(5) no . . H39 H10 3.29(9) no . 1_545 H39 H40 3.55(8) no . 3_666 H40 Cl1 3.58(6) no . 3_666 H40 O3 3.57(6) no . 3_666 H40 O6 2.82(6) no . 3_666 H40 C33 3.12(6) no . 3_666 H40 C34 3.14(6) no . 3_666 H40 C35 3.12(5) no . 3_666 H40 C36 3.10(5) no . 3_666 H40 C37 3.09(5) no . 3_666 H40 C38 3.09(6) no . 3_666 H40 H6 3.36(8) no . 3_666 H40 H23 2.67(8) no . 3_666 H40 H39 3.55(8) no . 3_666 H41 Cl1 3.27(5) no . 4_554 H41 O3 3.23(5) no . 4_554 H41 O4 3.00(5) no . 4_554 H41 O7 3.09(5) no . 4_554 H41 C3 3.33(5) no . 3_666 H41 C18 3.56(6) no . 3_666 H41 C31 3.44(5) no . 1_545 H41 H5 3.32(8) no . 3_666 H41 H6 2.56(8) no . 3_666 H41 H23 2.76(8) no . 3_666 H41 H35 2.55(7) no . 1_545 H42 Cl1 3.50(7) no . 3_666 H42 Cl1 3.46(6) no . 4_554 H42 O3 3.00(8) no . 3_666 H42 O4 2.97(6) no . 4_554 H42 O6 3.38(7) no . 3_666 H42 O7 3.53(6) no . 3_666 H42 O7 2.96(7) no . 4_554 H42 H3 3.17(8) no . 4_564 H42 H4 3.45(8) no . 4_564 H42 H5 3.06(9) no . 4_564 H42 H23 3.10(8) no . 3_666 #============================================================================== #============================================================================== # 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 949705' ####################################################################### # # 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_1-isoTQTACN-ZnClO4-111122 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C37 H40 Cl2 N6 O9 Zn' _chemical_formula_moiety 'C37 H40 Cl2 N6 O9 Zn' _chemical_formula_weight 849.04 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,+Z 3 +X,1/2-Y,1/2+Z 4 1/2-X,-Y,1/2+Z 5 -X,-Y,-Z 6 1/2+X,1/2-Y,-Z 7 -X,1/2+Y,1/2-Z 8 1/2+X,+Y,1/2-Z #------------------------------------------------------------------------------ _cell_length_a 17.721(3) _cell_length_b 19.269(3) _cell_length_c 21.462(3) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 7328.3(19) _cell_formula_units_Z 8 _cell_measurement_reflns_used 14933 _cell_measurement_theta_min 3.06 _cell_measurement_theta_max 27.48 _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 0.100 _exptl_crystal_density_diffrn 1.539 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3520.00 _exptl_absorpt_coefficient_mu 0.882 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.715 _exptl_absorpt_correction_T_max 0.916 #============================================================================== # 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 54863 _diffrn_reflns_av_R_equivalents 0.0456 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -27 _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 8393 _reflns_number_gt 7201 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0596 _refine_ls_wR_factor_ref 0.1410 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment refxyz _refine_ls_number_reflns 8393 _refine_ls_number_parameters 649 _refine_ls_goodness_of_fit_ref 1.169 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0511P)^2^+9.7916P] 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 0.620 _refine_diff_density_min -0.630 _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 0.901836(19) 0.011594(17) 0.727354(15) 0.02519(11) Uani 1.0 8 d . . . Cl1 Cl 1.13141(5) 0.18072(4) 0.87988(4) 0.03524(18) Uani 1.0 8 d . . . Cl2 Cl 1.13280(6) -0.10583(5) 0.58424(5) 0.0513(3) Uani 1.0 8 d . . . O1 O 1.09712(14) 0.11441(12) 0.86989(12) 0.0421(6) Uani 1.0 8 d . . . O2 O 1.18917(15) 0.19201(13) 0.83420(12) 0.0468(7) Uani 1.0 8 d . . . O3 O 1.1666(3) 0.17995(19) 0.93979(14) 0.0803(12) Uani 1.0 8 d . . . O4 O 1.0770(2) 0.23381(17) 0.8758(3) 0.0937(14) Uani 1.0 8 d . . . O5 O 1.07629(19) -0.15485(16) 0.56523(17) 0.0684(9) Uani 1.0 8 d . . . O6 O 1.17698(18) -0.0848(3) 0.53265(14) 0.0784(11) Uani 1.0 8 d . . . O7 O 1.0992(2) -0.04724(18) 0.6137(3) 0.1031(17) Uani 1.0 8 d . . . O8 O 1.1806(3) -0.13773(19) 0.62931(16) 0.0911(13) Uani 1.0 8 d . . . O9 O 1.1733(3) 0.0530(2) 1.06938(19) 0.0438(10) Uani 0.6000 8 d . . . O10 O 1.0739(5) 0.0532(4) 0.9975(4) 0.058(2) Uani 0.4000 8 d . . . N1 N 0.90111(14) -0.09489(12) 0.68974(12) 0.0277(6) Uani 1.0 8 d . . . N2 N 0.86393(15) 0.03284(13) 0.63100(12) 0.0305(6) Uani 1.0 8 d . . . N3 N 0.78244(15) -0.01179(13) 0.73793(12) 0.0291(6) Uani 1.0 8 d . . . N4 N 0.97149(14) -0.04541(12) 0.79113(11) 0.0268(5) Uani 1.0 8 d . . . N5 N 0.98665(15) 0.07819(14) 0.69157(12) 0.0311(6) Uani 1.0 8 d . . . N6 N 0.86510(14) 0.08629(13) 0.79617(12) 0.0279(6) Uani 1.0 8 d . . . C1 C 0.8873(2) -0.09451(17) 0.62171(15) 0.0330(7) Uani 1.0 8 d . . . C2 C 0.9021(2) -0.02264(17) 0.59458(15) 0.0331(7) Uani 1.0 8 d . . . C3 C 0.78040(19) 0.02892(18) 0.62745(16) 0.0356(7) Uani 1.0 8 d . . . C4 C 0.74546(19) 0.03529(17) 0.69242(16) 0.0345(7) Uani 1.0 8 d . . . C5 C 0.76715(19) -0.08608(16) 0.72423(17) 0.0332(7) Uani 1.0 8 d . . . C6 C 0.83940(19) -0.12847(16) 0.72602(16) 0.0324(7) Uani 1.0 8 d . . . C7 C 0.97410(18) -0.12669(16) 0.70530(15) 0.0303(7) Uani 1.0 8 d . . . C8 C 1.00209(17) -0.10257(14) 0.76807(13) 0.0260(6) Uani 1.0 8 d . . . C9 C 0.99295(18) -0.02271(16) 0.84858(14) 0.0303(7) Uani 1.0 8 d . . . C10 C 1.04488(18) -0.05626(17) 0.88401(14) 0.0314(7) Uani 1.0 8 d . . . C11 C 1.13681(18) -0.15323(16) 0.89334(15) 0.0300(7) Uani 1.0 8 d . . . C12 C 1.17144(18) -0.20900(17) 0.86753(16) 0.0345(7) Uani 1.0 8 d . . . C13 C 1.15193(18) -0.23130(16) 0.80745(16) 0.0330(7) Uani 1.0 8 d . . . C14 C 1.09655(17) -0.19821(16) 0.77446(16) 0.0295(7) Uani 1.0 8 d . . . C15 C 1.05935(16) -0.13985(15) 0.80025(14) 0.0257(6) Uani 1.0 8 d . . . C16 C 1.08061(17) -0.11620(15) 0.86062(14) 0.0288(7) Uani 1.0 8 d . . . C17 C 0.8931(2) 0.10109(17) 0.61293(15) 0.0345(7) Uani 1.0 8 d . . . C18 C 0.96736(19) 0.11732(16) 0.64335(14) 0.0321(7) Uani 1.0 8 d . . . C19 C 1.05232(19) 0.09234(19) 0.72316(16) 0.0354(7) Uani 1.0 8 d . . . C20 C 1.0968(2) 0.1476(2) 0.70872(17) 0.0406(8) Uani 1.0 8 d . . . C21 C 1.1216(3) 0.2495(2) 0.6406(3) 0.0503(10) Uani 1.0 8 d . . . C22 C 1.1022(3) 0.2881(2) 0.5909(3) 0.0597(13) Uani 1.0 8 d . . . C23 C 1.0388(3) 0.2713(2) 0.5555(3) 0.0575(12) Uani 1.0 8 d . . . C24 C 0.9934(3) 0.21537(19) 0.57033(19) 0.0476(10) Uani 1.0 8 d . . . C25 C 1.0120(2) 0.17428(17) 0.62313(16) 0.0378(8) Uani 1.0 8 d . . . C26 C 1.0772(2) 0.19070(17) 0.65816(16) 0.0395(8) Uani 1.0 8 d . . . C27 C 0.76056(18) 0.00650(16) 0.80180(15) 0.0309(7) Uani 1.0 8 d . . . C28 C 0.80204(17) 0.06974(15) 0.82542(14) 0.0286(6) Uani 1.0 8 d . . . C29 C 0.90698(18) 0.14164(15) 0.81749(15) 0.0304(7) Uani 1.0 8 d . . . C30 C 0.88605(19) 0.18073(16) 0.86715(15) 0.0318(7) Uani 1.0 8 d . . . C31 C 0.7932(2) 0.20349(17) 0.95131(15) 0.0357(7) Uani 1.0 8 d . . . C32 C 0.7277(2) 0.18554(18) 0.98090(15) 0.0382(8) Uani 1.0 8 d . . . C33 C 0.6855(2) 0.12778(19) 0.96094(16) 0.0389(8) Uani 1.0 8 d . . . C34 C 0.70850(19) 0.08887(17) 0.91052(15) 0.0335(7) Uani 1.0 8 d . . . C35 C 0.77522(18) 0.10700(15) 0.87831(14) 0.0296(7) Uani 1.0 8 d . . . C36 C 0.81879(18) 0.16478(15) 0.89948(14) 0.0302(7) Uani 1.0 8 d . . . C37 C 1.1416(3) 0.0213(3) 1.0189(2) 0.0557(11) Uani 1.0 8 d . . . H1 H 0.837(2) -0.1078(18) 0.6130(16) 0.030(9) Uiso 1.0 8 d . . . H2 H 0.920(2) -0.1282(19) 0.5983(16) 0.033(9) Uiso 1.0 8 d . . . H3 H 0.882(2) -0.0237(19) 0.5536(18) 0.036(10) Uiso 1.0 8 d . . . H4 H 0.957(3) -0.010(3) 0.598(2) 0.054(12) Uiso 1.0 8 d . . . H5 H 0.7657(17) -0.0167(16) 0.6076(14) 0.019(8) Uiso 1.0 8 d . . . H6 H 0.761(2) 0.0661(19) 0.6012(16) 0.034(10) Uiso 1.0 8 d . . . H7 H 0.7516(17) 0.0832(17) 0.7099(14) 0.020(8) Uiso 1.0 8 d . . . H8 H 0.692(3) 0.0244(19) 0.6887(17) 0.036(10) Uiso 1.0 8 d . . . H9 H 0.7428(19) -0.0896(17) 0.6816(16) 0.028(9) Uiso 1.0 8 d . . . H10 H 0.733(2) -0.1054(19) 0.7526(18) 0.039(10) Uiso 1.0 8 d . . . H11 H 0.8564(18) -0.1311(17) 0.7705(15) 0.022(8) Uiso 1.0 8 d . . . H12 H 0.831(2) -0.175(2) 0.7089(17) 0.036(10) Uiso 1.0 8 d . . . H13 H 1.012(2) -0.1127(18) 0.6747(17) 0.033(9) Uiso 1.0 8 d . . . H14 H 0.972(2) -0.178(2) 0.7042(16) 0.035(10) Uiso 1.0 8 d . . . H15 H 0.969(3) 0.019(2) 0.8624(18) 0.045(11) Uiso 1.0 8 d . . . H16 H 1.059(2) -0.0398(19) 0.9264(17) 0.037(10) Uiso 1.0 8 d . . . H17 H 1.152(2) -0.1379(19) 0.9332(17) 0.034(9) Uiso 1.0 8 d . . . H18 H 1.210(2) -0.2334(19) 0.8903(17) 0.037(10) Uiso 1.0 8 d . . . H19 H 1.1758(19) -0.271(2) 0.7877(16) 0.035(10) Uiso 1.0 8 d . . . H20 H 1.085(2) -0.212(2) 0.7339(19) 0.045(11) Uiso 1.0 8 d . . . H21 H 0.857(2) 0.1365(19) 0.6255(16) 0.034(9) Uiso 1.0 8 d . . . H22 H 0.896(2) 0.106(2) 0.5698(19) 0.041(11) Uiso 1.0 8 d . . . H23 H 1.064(3) 0.062(2) 0.7560(18) 0.042(11) Uiso 1.0 8 d . . . H24 H 1.141(3) 0.156(3) 0.737(3) 0.070(15) Uiso 1.0 8 d . . . H25 H 1.165(3) 0.258(3) 0.6637(19) 0.047(12) Uiso 1.0 8 d . . . H26 H 1.134(3) 0.327(3) 0.581(2) 0.066(14) Uiso 1.0 8 d . . . H27 H 1.022(3) 0.295(3) 0.518(3) 0.066(14) Uiso 1.0 8 d . . . H28 H 0.948(3) 0.2022(19) 0.5449(17) 0.040(11) Uiso 1.0 8 d . . . H29 H 0.707(2) 0.0123(17) 0.8047(16) 0.026(9) Uiso 1.0 8 d . . . H30 H 0.774(2) -0.0347(19) 0.8302(16) 0.035(10) Uiso 1.0 8 d . . . H31 H 0.9561(19) 0.1505(17) 0.7952(15) 0.027(9) Uiso 1.0 8 d . . . H32 H 0.919(2) 0.218(2) 0.8807(17) 0.038(10) Uiso 1.0 8 d . . . H33 H 0.822(2) 0.243(2) 0.9655(17) 0.040(10) Uiso 1.0 8 d . . . H34 H 0.706(3) 0.215(2) 1.0170(18) 0.050(11) Uiso 1.0 8 d . . . H35 H 0.638(3) 0.115(2) 0.9812(19) 0.046(11) Uiso 1.0 8 d . . . H36 H 0.675(2) 0.050(2) 0.8982(16) 0.035(10) 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 Zn1 0.02777(19) 0.02196(17) 0.02585(19) 0.00204(13) -0.00350(13) -0.00107(12) Cl1 0.0417(5) 0.0248(4) 0.0392(4) -0.0016(3) 0.0034(4) -0.0032(3) Cl2 0.0586(6) 0.0388(5) 0.0565(6) -0.0051(4) 0.0147(5) -0.0019(4) O1 0.0466(15) 0.0335(13) 0.0463(14) -0.0142(11) 0.0008(12) -0.0023(11) O2 0.0454(15) 0.0459(15) 0.0492(15) -0.0134(12) 0.0119(12) -0.0077(12) O3 0.121(3) 0.079(3) 0.0400(16) -0.041(3) -0.0173(18) -0.0095(16) O4 0.071(3) 0.0438(18) 0.167(4) 0.0283(16) 0.045(3) 0.031(3) O5 0.068(2) 0.0549(19) 0.083(3) -0.0143(16) 0.0072(18) -0.0167(17) O6 0.060(2) 0.129(4) 0.0464(18) -0.018(2) 0.0078(15) 0.0177(19) O7 0.066(3) 0.048(2) 0.195(5) -0.0165(17) 0.055(3) -0.037(3) O8 0.149(4) 0.068(3) 0.057(2) -0.013(3) -0.038(3) 0.0047(17) O9 0.052(3) 0.042(3) 0.037(3) 0.0076(19) -0.0054(19) -0.0023(18) O10 0.090(6) 0.038(4) 0.047(4) -0.006(4) 0.013(4) -0.008(3) N1 0.0303(14) 0.0223(12) 0.0305(13) 0.0038(10) -0.0061(11) -0.0028(10) N2 0.0345(14) 0.0255(12) 0.0317(14) 0.0059(11) -0.0056(11) -0.0013(11) N3 0.0303(14) 0.0236(12) 0.0333(14) 0.0006(10) -0.0048(11) -0.0026(10) N4 0.0283(13) 0.0240(12) 0.0281(13) 0.0041(10) -0.0049(10) -0.0002(10) N5 0.0337(14) 0.0334(14) 0.0262(13) -0.0015(11) 0.0016(11) -0.0018(11) N6 0.0302(14) 0.0241(12) 0.0293(13) 0.0009(10) -0.0008(11) -0.0017(10) C1 0.0382(18) 0.0314(16) 0.0295(16) 0.0019(14) -0.0107(14) -0.0064(13) C2 0.043(2) 0.0328(17) 0.0236(15) 0.0049(14) -0.0072(14) -0.0063(13) C3 0.0371(18) 0.0350(17) 0.0347(17) 0.0080(14) -0.0102(14) -0.0028(14) C4 0.0321(18) 0.0333(17) 0.0380(18) 0.0063(13) -0.0106(14) -0.0019(14) C5 0.0302(17) 0.0268(15) 0.0425(19) -0.0026(13) -0.0028(15) -0.0062(14) C6 0.0360(18) 0.0219(14) 0.0395(18) -0.0005(13) -0.0024(14) -0.0022(13) C7 0.0331(17) 0.0269(15) 0.0308(16) 0.0073(13) -0.0061(13) -0.0057(12) C8 0.0274(15) 0.0204(13) 0.0303(15) 0.0019(11) -0.0020(12) 0.0012(11) C9 0.0333(17) 0.0311(16) 0.0266(15) 0.0040(13) -0.0013(13) -0.0037(12) C10 0.0351(17) 0.0343(16) 0.0249(15) 0.0014(13) -0.0045(13) 0.0004(12) C11 0.0297(16) 0.0299(15) 0.0304(16) -0.0006(12) -0.0018(13) 0.0064(13) C12 0.0310(17) 0.0318(16) 0.0407(18) 0.0011(13) -0.0036(14) 0.0128(14) C13 0.0328(17) 0.0240(15) 0.0423(18) 0.0026(13) 0.0007(14) 0.0044(13) C14 0.0299(16) 0.0232(14) 0.0353(17) 0.0011(12) -0.0015(13) 0.0015(12) C15 0.0240(14) 0.0244(14) 0.0285(15) -0.0009(11) -0.0010(12) 0.0031(11) C16 0.0288(15) 0.0271(15) 0.0307(16) -0.0011(12) 0.0006(12) 0.0045(12) C17 0.050(2) 0.0278(16) 0.0261(16) 0.0068(14) -0.0031(14) 0.0037(13) C18 0.0417(18) 0.0266(15) 0.0280(15) 0.0034(13) 0.0042(13) -0.0018(12) C19 0.0344(18) 0.0417(19) 0.0301(16) -0.0065(14) 0.0012(14) -0.0029(14) C20 0.0384(19) 0.046(2) 0.0375(19) -0.0085(16) 0.0094(15) -0.0129(16) C21 0.052(3) 0.0338(19) 0.065(3) -0.0093(17) 0.024(2) -0.0132(18) C22 0.067(3) 0.033(2) 0.080(4) -0.0021(19) 0.037(3) -0.001(2) C23 0.071(3) 0.0350(19) 0.066(3) 0.015(2) 0.031(3) 0.016(2) C24 0.058(3) 0.0357(19) 0.049(3) 0.0103(17) 0.019(2) 0.0077(16) C25 0.045(2) 0.0286(16) 0.0402(18) 0.0040(14) 0.0128(15) -0.0029(14) C26 0.047(2) 0.0305(17) 0.0413(19) -0.0018(15) 0.0176(16) -0.0113(14) C27 0.0282(17) 0.0287(15) 0.0357(17) -0.0006(12) -0.0010(13) -0.0012(13) C28 0.0299(16) 0.0230(14) 0.0328(16) 0.0024(12) -0.0042(13) 0.0019(12) C29 0.0345(17) 0.0239(14) 0.0329(16) -0.0004(12) -0.0017(13) -0.0007(12) C30 0.0380(18) 0.0242(14) 0.0332(17) 0.0014(13) -0.0049(14) -0.0014(13) C31 0.046(2) 0.0328(17) 0.0286(16) 0.0060(15) -0.0043(14) -0.0026(13) C32 0.050(2) 0.0372(18) 0.0275(16) 0.0126(16) -0.0016(15) -0.0005(13) C33 0.042(2) 0.0422(19) 0.0324(17) 0.0088(15) 0.0053(15) 0.0073(14) C34 0.0367(18) 0.0312(16) 0.0326(17) 0.0035(14) 0.0007(14) 0.0041(13) C35 0.0346(17) 0.0249(14) 0.0293(15) 0.0055(12) -0.0048(13) 0.0016(12) C36 0.0378(17) 0.0241(14) 0.0288(15) 0.0052(12) -0.0047(13) 0.0021(12) C37 0.055(3) 0.068(3) 0.044(3) 0.003(3) -0.0048(19) 0.003(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 Zn1 N1 2.205(3) yes . . Zn1 N2 2.212(3) yes . . Zn1 N3 2.175(3) yes . . Zn1 N4 2.146(3) yes . . Zn1 N5 2.120(3) yes . . Zn1 N6 2.163(3) yes . . Cl1 O1 1.431(3) yes . . Cl1 O2 1.434(3) yes . . Cl1 O3 1.429(4) yes . . Cl1 O4 1.408(4) yes . . Cl2 O5 1.436(4) yes . . Cl2 O6 1.415(4) yes . . Cl2 O7 1.424(4) yes . . Cl2 O8 1.426(5) yes . . O9 C37 1.364(6) yes . . O10 C37 1.425(9) yes . . N1 C1 1.481(5) yes . . N1 C6 1.490(5) yes . . N1 C7 1.470(4) yes . . N2 C2 1.487(5) yes . . N2 C3 1.484(5) yes . . N2 C17 1.465(5) yes . . N3 C4 1.485(5) yes . . N3 C5 1.486(4) yes . . N3 C27 1.467(5) yes . . N4 C8 1.324(4) yes . . N4 C9 1.362(4) yes . . N5 C18 1.325(4) yes . . N5 C19 1.374(5) yes . . N6 C28 1.321(4) yes . . N6 C29 1.378(4) yes . . C1 C2 1.525(5) yes . . C3 C4 1.531(5) yes . . C5 C6 1.519(5) yes . . C7 C8 1.509(5) yes . . C8 C15 1.422(4) yes . . C9 C10 1.358(5) yes . . C10 C16 1.410(5) yes . . C11 C12 1.356(5) yes . . C11 C16 1.412(5) yes . . C12 C13 1.402(5) yes . . C13 C14 1.368(5) yes . . C14 C15 1.416(5) yes . . C15 C16 1.424(5) yes . . C17 C18 1.501(5) yes . . C18 C25 1.421(5) yes . . C19 C20 1.361(6) yes . . C20 C26 1.410(5) yes . . C21 C22 1.346(7) yes . . C21 C26 1.429(6) yes . . C22 C23 1.395(7) yes . . C23 C24 1.382(6) yes . . C24 C25 1.421(6) yes . . C25 C26 1.414(5) yes . . C27 C28 1.511(5) yes . . C28 C35 1.425(5) yes . . C29 C30 1.357(5) yes . . C30 C36 1.413(5) yes . . C31 C32 1.368(5) yes . . C31 C36 1.414(5) yes . . C32 C33 1.408(5) yes . . C33 C34 1.378(5) yes . . C34 C35 1.413(5) yes . . C35 C36 1.429(5) yes . . C1 H1 0.94(4) no . . C1 H2 1.01(4) no . . C2 H3 0.94(4) no . . C2 H4 1.00(5) no . . C3 H5 1.01(3) no . . C3 H6 0.97(4) no . . C4 H7 1.00(4) no . . C4 H8 0.98(4) no . . C5 H9 1.01(4) no . . C5 H10 0.94(4) no . . C6 H11 1.00(4) no . . C6 H12 0.99(4) no . . C7 H13 0.98(4) no . . C7 H14 0.99(4) no . . C9 H15 0.96(4) no . . C10 H16 0.99(4) no . . C11 H17 0.94(4) no . . C12 H18 0.96(4) no . . C13 H19 0.98(4) no . . C14 H20 0.93(4) no . . C17 H21 0.97(4) no . . C17 H22 0.93(4) no . . C19 H23 0.94(4) no . . C20 H24 1.00(5) no . . C21 H25 0.93(4) no . . C22 H26 0.97(5) no . . C23 H27 0.98(5) no . . C24 H28 1.00(4) no . . C27 H29 0.97(4) no . . C27 H30 1.03(4) no . . C29 H31 1.01(4) no . . C30 H32 0.97(4) no . . C31 H33 0.97(4) no . . C32 H34 1.04(4) no . . C33 H35 0.97(4) no . . C34 H36 0.98(4) 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 80.11(10) yes . . . N1 Zn1 N3 80.78(10) yes . . . N1 Zn1 N4 76.14(10) yes . . . N1 Zn1 N5 115.77(10) yes . . . N1 Zn1 N6 150.18(10) yes . . . N2 Zn1 N3 80.82(10) yes . . . N2 Zn1 N4 149.96(10) yes . . . N2 Zn1 N5 76.39(10) yes . . . N2 Zn1 N6 115.07(10) yes . . . N3 Zn1 N4 112.77(10) yes . . . N3 Zn1 N5 148.51(10) yes . . . N3 Zn1 N6 76.93(10) yes . . . N4 Zn1 N5 97.65(10) yes . . . N4 Zn1 N6 94.49(10) yes . . . N5 Zn1 N6 93.32(10) yes . . . O1 Cl1 O2 109.64(16) yes . . . O1 Cl1 O3 108.11(19) yes . . . O1 Cl1 O4 110.41(19) yes . . . O2 Cl1 O3 107.8(2) yes . . . O2 Cl1 O4 109.6(2) yes . . . O3 Cl1 O4 111.2(3) yes . . . O5 Cl2 O6 110.6(3) yes . . . O5 Cl2 O7 110.9(2) yes . . . O5 Cl2 O8 108.9(3) yes . . . O6 Cl2 O7 110.6(3) yes . . . O6 Cl2 O8 109.0(3) yes . . . O7 Cl2 O8 106.8(3) yes . . . Zn1 N1 C1 110.94(18) yes . . . Zn1 N1 C6 102.54(18) yes . . . Zn1 N1 C7 107.44(18) yes . . . C1 N1 C6 113.3(3) yes . . . C1 N1 C7 111.8(3) yes . . . C6 N1 C7 110.2(3) yes . . . Zn1 N2 C2 102.73(19) yes . . . Zn1 N2 C3 110.0(2) yes . . . Zn1 N2 C17 107.83(19) yes . . . C2 N2 C3 112.9(3) yes . . . C2 N2 C17 110.2(3) yes . . . C3 N2 C17 112.6(3) yes . . . Zn1 N3 C4 103.53(19) yes . . . Zn1 N3 C5 110.9(2) yes . . . Zn1 N3 C27 107.74(19) yes . . . C4 N3 C5 112.2(3) yes . . . C4 N3 C27 110.5(3) yes . . . C5 N3 C27 111.6(3) yes . . . Zn1 N4 C8 115.03(19) yes . . . Zn1 N4 C9 125.0(2) yes . . . C8 N4 C9 119.4(3) yes . . . Zn1 N5 C18 116.4(3) yes . . . Zn1 N5 C19 122.8(3) yes . . . C18 N5 C19 119.4(3) yes . . . Zn1 N6 C28 114.7(2) yes . . . Zn1 N6 C29 125.4(2) yes . . . C28 N6 C29 119.0(3) yes . . . N1 C1 C2 110.6(3) yes . . . N2 C2 C1 112.0(3) yes . . . N2 C3 C4 110.6(3) yes . . . N3 C4 C3 111.8(3) yes . . . N3 C5 C6 111.1(3) yes . . . N1 C6 C5 111.8(3) yes . . . N1 C7 C8 111.3(3) yes . . . N4 C8 C7 117.1(3) yes . . . N4 C8 C15 122.1(3) yes . . . C7 C8 C15 120.8(3) yes . . . N4 C9 C10 122.9(3) yes . . . C9 C10 C16 119.7(3) yes . . . C12 C11 C16 121.1(3) yes . . . C11 C12 C13 120.5(3) yes . . . C12 C13 C14 120.7(3) yes . . . C13 C14 C15 120.1(3) yes . . . C8 C15 C14 122.9(3) yes . . . C8 C15 C16 118.0(3) yes . . . C14 C15 C16 119.1(3) yes . . . C10 C16 C11 123.6(3) yes . . . C10 C16 C15 117.9(3) yes . . . C11 C16 C15 118.5(3) yes . . . N2 C17 C18 112.4(3) yes . . . N5 C18 C17 116.6(3) yes . . . N5 C18 C25 122.3(3) yes . . . C17 C18 C25 121.1(3) yes . . . N5 C19 C20 122.3(4) yes . . . C19 C20 C26 119.5(4) yes . . . C22 C21 C26 120.4(4) yes . . . C21 C22 C23 120.6(4) yes . . . C22 C23 C24 121.6(5) yes . . . C23 C24 C25 118.9(4) yes . . . C18 C25 C24 123.0(4) yes . . . C18 C25 C26 117.7(3) yes . . . C24 C25 C26 119.2(4) yes . . . C20 C26 C21 122.2(4) yes . . . C20 C26 C25 118.6(4) yes . . . C21 C26 C25 119.2(4) yes . . . N3 C27 C28 112.2(3) yes . . . N6 C28 C27 116.5(3) yes . . . N6 C28 C35 122.6(3) yes . . . C27 C28 C35 120.8(3) yes . . . N6 C29 C30 122.9(3) yes . . . C29 C30 C36 119.7(3) yes . . . C32 C31 C36 120.2(3) yes . . . C31 C32 C33 120.6(4) yes . . . C32 C33 C34 120.8(4) yes . . . C33 C34 C35 119.8(3) yes . . . C28 C35 C34 123.0(3) yes . . . C28 C35 C36 117.8(3) yes . . . C34 C35 C36 119.3(3) yes . . . C30 C36 C31 122.8(3) yes . . . C30 C36 C35 118.0(3) yes . . . C31 C36 C35 119.2(3) yes . . . O9 C37 O10 114.2(5) yes . . . N1 C1 H1 111(2) no . . . N1 C1 H2 113(2) no . . . C2 C1 H1 109(2) no . . . C2 C1 H2 107(2) no . . . H1 C1 H2 106(3) no . . . N2 C2 H3 110(3) no . . . N2 C2 H4 103(3) no . . . C1 C2 H3 106(3) no . . . C1 C2 H4 111(3) no . . . H3 C2 H4 115(4) no . . . N2 C3 H5 108.9(18) no . . . N2 C3 H6 110(2) no . . . C4 C3 H5 110.4(18) no . . . C4 C3 H6 109(2) no . . . H5 C3 H6 108(3) no . . . N3 C4 H7 105.6(18) no . . . N3 C4 H8 111(2) no . . . C3 C4 H7 111.8(18) no . . . C3 C4 H8 108(2) no . . . H7 C4 H8 109(3) no . . . N3 C5 H9 108.7(19) no . . . N3 C5 H10 112(3) no . . . C6 C5 H9 110.2(19) no . . . C6 C5 H10 109(3) no . . . H9 C5 H10 106(3) no . . . N1 C6 H11 107.4(18) no . . . N1 C6 H12 108(2) no . . . C5 C6 H11 107.8(18) no . . . C5 C6 H12 111(2) no . . . H11 C6 H12 111(3) no . . . N1 C7 H13 110(2) no . . . N1 C7 H14 113(2) no . . . C8 C7 H13 107(2) no . . . C8 C7 H14 110(2) no . . . H13 C7 H14 106(3) no . . . N4 C9 H15 115(3) no . . . C10 C9 H15 122(3) no . . . C9 C10 H16 122(2) no . . . C16 C10 H16 119(2) no . . . C12 C11 H17 120(3) no . . . C16 C11 H17 119(3) no . . . C11 C12 H18 120(3) no . . . C13 C12 H18 120(3) no . . . C12 C13 H19 122(2) no . . . C14 C13 H19 117(2) no . . . C13 C14 H20 121(3) no . . . C15 C14 H20 119(3) no . . . N2 C17 H21 109(2) no . . . N2 C17 H22 112(3) no . . . C18 C17 H21 108(2) no . . . C18 C17 H22 111(3) no . . . H21 C17 H22 104(3) no . . . N5 C19 H23 116(3) no . . . C20 C19 H23 122(3) no . . . C19 C20 H24 117(3) no . . . C26 C20 H24 124(3) no . . . C22 C21 H25 122(3) no . . . C26 C21 H25 118(3) no . . . C21 C22 H26 117(3) no . . . C23 C22 H26 123(3) no . . . C22 C23 H27 126(3) no . . . C24 C23 H27 112(3) no . . . C23 C24 H28 123(3) no . . . C25 C24 H28 119(3) no . . . N3 C27 H29 111(2) no . . . N3 C27 H30 108(2) no . . . C28 C27 H29 112(2) no . . . C28 C27 H30 108(2) no . . . H29 C27 H30 106(3) no . . . N6 C29 H31 116.0(19) no . . . C30 C29 H31 121.0(19) no . . . C29 C30 H32 119(3) no . . . C36 C30 H32 121(3) no . . . C32 C31 H33 120(3) no . . . C36 C31 H33 120(3) no . . . C31 C32 H34 121(3) no . . . C33 C32 H34 118(3) no . . . C32 C33 H35 121(3) no . . . C34 C33 H35 118(3) no . . . C33 C34 H36 116(2) no . . . C35 C34 H36 124(2) 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 -31.29(13) no . . . . N1 Zn1 N2 C3 89.17(15) no . . . . N1 Zn1 N2 C17 -147.72(16) no . . . . N2 Zn1 N1 C1 7.79(14) no . . . . N2 Zn1 N1 C6 -113.48(14) no . . . . N2 Zn1 N1 C7 130.32(15) no . . . . N1 Zn1 N3 C4 -112.19(14) no . . . . N1 Zn1 N3 C5 8.31(14) no . . . . N1 Zn1 N3 C27 130.68(15) no . . . . N3 Zn1 N1 C1 90.00(15) no . . . . N3 Zn1 N1 C6 -31.28(13) no . . . . N3 Zn1 N1 C7 -147.47(15) no . . . . N1 Zn1 N4 C8 23.38(15) no . . . . N1 Zn1 N4 C9 -165.2(2) no . . . . N4 Zn1 N1 C1 -153.65(16) no . . . . N4 Zn1 N1 C6 85.07(14) no . . . . N4 Zn1 N1 C7 -31.13(13) no . . . . N1 Zn1 N5 C18 93.47(19) no . . . . N1 Zn1 N5 C19 -100.25(19) no . . . . N5 Zn1 N1 C1 -61.75(17) no . . . . N5 Zn1 N1 C6 176.97(12) no . . . . N5 Zn1 N1 C7 60.78(17) no . . . . N1 Zn1 N6 C28 -22.0(3) no . . . . N1 Zn1 N6 C29 147.60(17) no . . . . N6 Zn1 N1 C1 131.91(17) no . . . . N6 Zn1 N1 C6 10.6(3) no . . . . N6 Zn1 N1 C7 -105.6(2) no . . . . N2 Zn1 N3 C4 -30.82(13) no . . . . N2 Zn1 N3 C5 89.67(15) no . . . . N2 Zn1 N3 C27 -147.96(15) no . . . . N3 Zn1 N2 C2 -113.44(14) no . . . . N3 Zn1 N2 C3 7.03(14) no . . . . N3 Zn1 N2 C17 130.14(16) no . . . . N2 Zn1 N4 C8 -15.4(3) no . . . . N2 Zn1 N4 C9 156.01(16) no . . . . N4 Zn1 N2 C2 6.8(3) no . . . . N4 Zn1 N2 C3 127.27(18) no . . . . N4 Zn1 N2 C17 -109.62(19) no . . . . N2 Zn1 N5 C18 21.72(17) no . . . . N2 Zn1 N5 C19 -172.0(2) no . . . . N5 Zn1 N2 C2 88.46(15) no . . . . N5 Zn1 N2 C3 -151.07(16) no . . . . N5 Zn1 N2 C17 -27.96(14) no . . . . N2 Zn1 N6 C28 93.81(18) no . . . . N2 Zn1 N6 C29 -96.6(2) no . . . . N6 Zn1 N2 C2 175.74(12) no . . . . N6 Zn1 N2 C3 -63.79(16) no . . . . N6 Zn1 N2 C17 59.32(17) no . . . . N3 Zn1 N4 C8 96.97(17) no . . . . N3 Zn1 N4 C9 -91.64(19) no . . . . N4 Zn1 N3 C4 177.15(12) no . . . . N4 Zn1 N3 C5 -62.35(17) no . . . . N4 Zn1 N3 C27 60.02(16) no . . . . N3 Zn1 N5 C18 -23.1(3) no . . . . N3 Zn1 N5 C19 143.17(18) no . . . . N5 Zn1 N3 C4 13.1(3) no . . . . N5 Zn1 N3 C5 133.62(17) no . . . . N5 Zn1 N3 C27 -104.0(2) no . . . . N3 Zn1 N6 C28 20.63(16) no . . . . N3 Zn1 N6 C29 -169.8(2) no . . . . N6 Zn1 N3 C4 87.74(14) no . . . . N6 Zn1 N3 C5 -151.76(17) no . . . . N6 Zn1 N3 C27 -29.39(14) no . . . . N4 Zn1 N5 C18 171.73(17) no . . . . N4 Zn1 N5 C19 -22.0(2) no . . . . N5 Zn1 N4 C8 -91.37(17) no . . . . N5 Zn1 N4 C9 80.02(19) no . . . . N4 Zn1 N6 C28 -91.72(17) no . . . . N4 Zn1 N6 C29 77.86(19) no . . . . N6 Zn1 N4 C8 174.66(16) no . . . . N6 Zn1 N4 C9 -13.95(19) no . . . . N5 Zn1 N6 C28 170.33(17) no . . . . N5 Zn1 N6 C29 -20.1(2) no . . . . N6 Zn1 N5 C18 -93.29(18) no . . . . N6 Zn1 N5 C19 73.0(2) no . . . . Zn1 N1 C1 C2 17.8(3) no . . . . Zn1 N1 C6 C5 51.3(3) no . . . . Zn1 N1 C7 C8 35.4(3) no . . . . C1 N1 C6 C5 -68.4(3) no . . . . C6 N1 C1 C2 132.5(3) no . . . . C1 N1 C7 C8 157.4(3) no . . . . C7 N1 C1 C2 -102.2(3) no . . . . C6 N1 C7 C8 -75.6(3) no . . . . C7 N1 C6 C5 165.4(3) no . . . . Zn1 N2 C2 C1 52.1(3) no . . . . Zn1 N2 C3 C4 18.5(3) no . . . . Zn1 N2 C17 C18 31.5(3) no . . . . C2 N2 C3 C4 132.6(3) no . . . . C3 N2 C2 C1 -66.3(4) no . . . . C2 N2 C17 C18 -79.9(3) no . . . . C17 N2 C2 C1 166.8(3) no . . . . C3 N2 C17 C18 153.0(3) no . . . . C17 N2 C3 C4 -101.8(3) no . . . . Zn1 N3 C4 C3 51.7(3) no . . . . Zn1 N3 C5 C6 17.0(3) no . . . . Zn1 N3 C27 C28 35.2(3) no . . . . C4 N3 C5 C6 132.3(3) no . . . . C5 N3 C4 C3 -67.9(3) no . . . . C4 N3 C27 C28 -77.3(3) no . . . . C27 N3 C4 C3 166.9(3) no . . . . C5 N3 C27 C28 157.1(3) no . . . . C27 N3 C5 C6 -103.1(3) no . . . . Zn1 N4 C8 C7 -10.3(3) no . . . . Zn1 N4 C8 C15 169.19(17) no . . . . Zn1 N4 C9 C10 -171.11(18) no . . . . C8 N4 C9 C10 -0.1(5) no . . . . C9 N4 C8 C7 177.8(3) no . . . . C9 N4 C8 C15 -2.7(4) no . . . . Zn1 N5 C18 C17 -10.4(4) no . . . . Zn1 N5 C18 C25 166.20(19) no . . . . Zn1 N5 C19 C20 -162.5(2) no . . . . C18 N5 C19 C20 3.4(5) no . . . . C19 N5 C18 C17 -177.2(3) no . . . . C19 N5 C18 C25 -0.6(5) no . . . . Zn1 N6 C28 C27 -6.8(3) no . . . . Zn1 N6 C28 C35 170.45(18) no . . . . Zn1 N6 C29 C30 -169.82(18) no . . . . C28 N6 C29 C30 -0.6(5) no . . . . C29 N6 C28 C27 -177.1(3) no . . . . C29 N6 C28 C35 0.1(5) no . . . . N1 C1 C2 N2 -48.8(4) no . . . . N2 C3 C4 N3 -48.7(4) no . . . . N3 C5 C6 N1 -47.8(4) no . . . . N1 C7 C8 N4 -18.1(4) no . . . . N1 C7 C8 C15 162.4(3) no . . . . N4 C8 C15 C14 -175.4(3) no . . . . N4 C8 C15 C16 3.5(4) no . . . . C7 C8 C15 C14 4.1(5) no . . . . C7 C8 C15 C16 -177.0(3) no . . . . N4 C9 C10 C16 1.9(5) no . . . . C9 C10 C16 C11 178.1(3) no . . . . C9 C10 C16 C15 -1.0(5) no . . . . C12 C11 C16 C10 -177.3(3) no . . . . C12 C11 C16 C15 1.7(5) no . . . . C16 C11 C12 C13 -0.1(5) no . . . . C11 C12 C13 C14 -1.5(5) no . . . . C12 C13 C14 C15 1.4(5) no . . . . C13 C14 C15 C8 179.1(3) no . . . . C13 C14 C15 C16 0.2(5) no . . . . C8 C15 C16 C10 -1.6(4) no . . . . C8 C15 C16 C11 179.3(3) no . . . . C14 C15 C16 C10 177.4(3) no . . . . C14 C15 C16 C11 -1.8(4) no . . . . N2 C17 C18 N5 -15.6(4) no . . . . N2 C17 C18 C25 167.8(3) no . . . . N5 C18 C25 C24 177.9(3) no . . . . N5 C18 C25 C26 -2.9(5) no . . . . C17 C18 C25 C24 -5.7(5) no . . . . C17 C18 C25 C26 173.5(3) no . . . . N5 C19 C20 C26 -2.6(6) no . . . . C19 C20 C26 C21 -180.0(3) no . . . . C19 C20 C26 C25 -1.1(5) no . . . . C22 C21 C26 C20 178.0(4) no . . . . C22 C21 C26 C25 -0.9(6) no . . . . C26 C21 C22 C23 -0.4(7) no . . . . C21 C22 C23 C24 0.8(7) no . . . . C22 C23 C24 C25 0.1(7) no . . . . C23 C24 C25 C18 177.7(4) no . . . . C23 C24 C25 C26 -1.4(6) no . . . . C18 C25 C26 C20 3.7(5) no . . . . C18 C25 C26 C21 -177.4(3) no . . . . C24 C25 C26 C20 -177.1(3) no . . . . C24 C25 C26 C21 1.8(5) no . . . . N3 C27 C28 N6 -19.9(4) no . . . . N3 C27 C28 C35 162.8(3) no . . . . N6 C28 C35 C34 -178.9(3) no . . . . N6 C28 C35 C36 0.5(5) no . . . . C27 C28 C35 C34 -1.7(5) no . . . . C27 C28 C35 C36 177.7(3) no . . . . N6 C29 C30 C36 0.4(5) no . . . . C29 C30 C36 C31 -179.6(3) no . . . . C29 C30 C36 C35 0.3(5) no . . . . C32 C31 C36 C30 -179.9(3) no . . . . C32 C31 C36 C35 0.2(5) no . . . . C36 C31 C32 C33 1.1(5) no . . . . C31 C32 C33 C34 -1.2(5) no . . . . C32 C33 C34 C35 -0.0(5) no . . . . C33 C34 C35 C28 -179.3(3) no . . . . C33 C34 C35 C36 1.3(5) no . . . . C28 C35 C36 C30 -0.8(4) no . . . . C28 C35 C36 C31 179.1(3) no . . . . C34 C35 C36 C30 178.7(3) no . . . . C34 C35 C36 C31 -1.4(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 N1 C3 3.472(5) no . . N2 C5 3.492(5) no . . N3 C1 3.495(5) no . . N4 C6 3.161(4) no . . N4 C16 2.797(4) no . . N4 C19 3.350(5) no . . N5 C2 3.218(5) no . . N5 C26 2.791(5) no . . N5 C29 3.285(5) no . . N6 C4 3.228(5) no . . N6 C9 3.288(4) no . . N6 C36 2.807(4) no . . C1 C3 3.043(5) no . . C1 C5 3.066(5) no . . C2 C7 3.361(5) no . . C2 C18 3.116(5) no . . C3 C5 3.046(5) no . . C4 C17 3.371(5) no . . C4 C28 3.097(5) no . . C6 C8 3.062(5) no . . C6 C27 3.371(5) no . . C7 C14 2.968(5) no . . C8 C10 2.750(5) no . . C9 C15 2.749(5) no . . C9 C29 3.577(5) no . . C11 C14 2.787(5) no . . C12 C15 2.794(5) no . . C13 C16 2.796(5) no . . C17 C24 2.974(6) no . . C18 C20 2.752(5) no . . C19 C25 2.759(5) no . . C19 C29 3.411(5) no . . C21 C24 2.805(7) no . . C22 C25 2.801(6) no . . C23 C26 2.781(6) no . . C27 C34 2.969(5) no . . C28 C30 2.755(5) no . . C29 C35 2.757(5) no . . C31 C34 2.811(5) no . . C32 C35 2.801(5) no . . C33 C36 2.798(5) no . . Cl2 O9 3.598(5) no . 4_754 O1 O10 3.010(8) no . . O1 C4 3.320(5) no . 8_556 O1 C9 3.255(4) no . . O1 C10 3.430(4) no . . O1 C19 3.275(5) no . . O1 C20 3.518(5) no . . O1 C29 3.591(4) no . . O2 C4 3.231(5) no . 8_556 O2 C12 3.202(5) no . 2_755 O2 C13 3.231(5) no . 2_755 O2 C20 3.265(5) no . . O3 O10 3.194(8) no . . O3 C22 3.492(6) no . 3_555 O3 C23 3.489(6) no . 3_555 O3 C32 3.284(5) no . 6_557 O3 C37 3.525(6) no . . O4 C1 3.369(5) no . 7_756 O4 C7 3.328(5) no . 7_756 O4 C30 3.540(5) no . . O5 C7 3.551(5) no . . O5 C24 3.369(6) no . 5_756 O5 C30 3.548(5) no . 7_746 O5 C31 3.595(5) no . 7_746 O6 O9 2.835(6) no . 4_754 O6 C17 3.377(5) no . 5_756 O6 C37 3.452(6) no . 4_754 O7 N5 3.552(5) no . . O7 C2 3.550(5) no . . O7 C7 3.335(6) no . . O7 C27 3.540(6) no . 8_556 O7 C34 3.301(5) no . 8_556 O8 O9 3.320(7) no . 4_754 O8 C27 3.452(5) no . 8_556 O8 C31 3.545(5) no . 7_746 O9 Cl2 3.598(5) no . 4_755 O9 O6 2.835(6) no . 4_755 O9 O8 3.320(7) no . 4_755 O9 C9 3.481(6) no . 5_757 O9 C22 3.343(6) no . 3_555 O9 C27 3.214(6) no . 5_757 O9 C28 3.299(5) no . 5_757 O9 C34 3.471(6) no . 5_757 O9 C35 3.405(5) no . 5_757 O10 O1 3.010(8) no . . O10 O3 3.194(8) no . . O10 O10 3.327(11) no . 5_757 O10 C9 3.558(8) no . 5_757 O10 C10 3.263(8) no . . O10 C10 3.301(9) no . 5_757 N5 O7 3.552(5) no . . C1 O4 3.369(5) no . 7_746 C2 O7 3.550(5) no . . C4 O1 3.320(5) no . 8_456 C4 O2 3.231(5) no . 8_456 C5 C12 3.516(5) no . 8_456 C5 C13 3.530(5) no . 8_456 C7 O4 3.328(5) no . 7_746 C7 O5 3.551(5) no . . C7 O7 3.335(6) no . . C9 O1 3.255(4) no . . C9 O9 3.481(6) no . 5_757 C9 O10 3.558(8) no . 5_757 C10 O1 3.430(4) no . . C10 O10 3.263(8) no . . C10 O10 3.301(9) no . 5_757 C11 C24 3.514(6) no . 7_746 C12 O2 3.202(5) no . 2_745 C12 C5 3.516(5) no . 8_556 C12 C24 3.527(6) no . 7_746 C13 O2 3.231(5) no . 2_745 C13 C5 3.530(5) no . 8_556 C16 C23 3.525(6) no . 7_746 C17 O6 3.377(5) no . 5_756 C19 O1 3.275(5) no . . C20 O1 3.518(5) no . . C20 O2 3.265(5) no . . C20 C34 3.427(5) no . 8_556 C21 C32 3.443(6) no . 8_556 C21 C33 3.396(6) no . 8_556 C22 O3 3.492(6) no . 3_554 C22 O9 3.343(6) no . 3_554 C22 C32 3.350(6) no . 8_556 C22 C33 3.600(6) no . 8_556 C23 O3 3.489(6) no . 3_554 C23 C16 3.525(6) no . 7_756 C24 O5 3.369(6) no . 5_756 C24 C11 3.514(6) no . 7_756 C24 C12 3.527(6) no . 7_756 C26 C33 3.418(5) no . 8_556 C26 C34 3.382(5) no . 8_556 C27 O7 3.540(6) no . 8_456 C27 O8 3.452(5) no . 8_456 C27 O9 3.214(6) no . 5_757 C28 O9 3.299(5) no . 5_757 C29 O1 3.591(4) no . . C30 O4 3.540(5) no . . C30 O5 3.548(5) no . 7_756 C31 O5 3.595(5) no . 7_756 C31 O8 3.545(5) no . 7_756 C32 O3 3.284(5) no . 6_457 C32 C21 3.443(6) no . 8_456 C32 C22 3.350(6) no . 8_456 C33 C21 3.396(6) no . 8_456 C33 C22 3.600(6) no . 8_456 C33 C26 3.418(5) no . 8_456 C34 O7 3.301(5) no . 8_456 C34 O9 3.471(6) no . 5_757 C34 C20 3.427(5) no . 8_456 C34 C26 3.382(5) no . 8_456 C35 O9 3.405(5) no . 5_757 C37 O3 3.525(6) no . . C37 O6 3.452(6) no . 4_755 Zn1 H1 3.55(4) no . . Zn1 H4 2.97(5) no . . Zn1 H5 3.57(3) no . . Zn1 H7 3.02(3) no . . Zn1 H9 3.57(4) no . . Zn1 H11 3.01(4) no . . Zn1 H13 3.29(4) no . . Zn1 H15 3.14(4) no . . Zn1 H21 3.35(4) no . . Zn1 H23 3.10(4) no . . Zn1 H30 3.29(4) no . . Zn1 H31 3.20(4) no . . N1 H3 3.24(4) no . . N1 H4 2.74(5) no . . N1 H5 3.34(3) no . . N1 H9 2.81(4) no . . N1 H10 3.28(4) no . . N2 H1 2.78(4) no . . N2 H2 3.33(4) no . . N2 H7 2.79(3) no . . N2 H8 3.30(4) no . . N2 H9 3.37(4) no . . N3 H1 3.40(4) no . . N3 H5 2.81(3) no . . N3 H6 3.32(4) no . . N3 H11 2.74(4) no . . N3 H12 3.33(4) no . . N4 H11 2.66(4) no . . N4 H13 2.91(4) no . . N4 H14 3.16(4) no . . N4 H16 3.29(4) no . . N4 H23 2.75(4) no . . N5 H4 2.69(5) no . . N5 H21 2.92(4) no . . N5 H22 3.11(4) no . . N5 H24 3.27(5) no . . N5 H31 2.68(4) no . . N6 H7 2.73(3) no . . N6 H15 2.66(4) no . . N6 H29 3.16(4) no . . N6 H30 2.93(4) no . . N6 H32 3.26(4) no . . C1 H5 2.64(3) no . . C1 H9 2.87(4) no . . C1 H11 3.32(4) no . . C1 H12 2.63(4) no . . C1 H13 2.52(4) no . . C1 H14 2.83(4) no . . C2 H5 2.44(3) no . . C2 H6 3.03(4) no . . C2 H13 3.13(4) no . . C2 H21 3.24(4) no . . C2 H22 2.55(4) no . . C3 H1 2.84(4) no . . C3 H3 2.61(4) no . . C3 H4 3.28(5) no . . C3 H9 2.65(4) no . . C3 H21 2.48(4) no . . C3 H22 2.82(4) no . . C4 H9 2.42(4) no . . C4 H10 3.01(4) no . . C4 H21 3.13(4) no . . C4 H29 2.55(4) no . . C4 H30 3.29(4) no . . C5 H1 2.72(4) no . . C5 H5 2.84(3) no . . C5 H7 3.29(4) no . . C5 H8 2.63(4) no . . C5 H29 2.78(4) no . . C5 H30 2.48(4) no . . C6 H1 2.46(4) no . . C6 H2 3.09(4) no . . C6 H5 3.58(3) no . . C6 H13 3.27(4) no . . C6 H14 2.58(4) no . . C6 H30 3.10(4) no . . C7 H1 3.15(4) no . . C7 H2 2.48(4) no . . C7 H4 3.23(5) no . . C7 H11 2.51(4) no . . C7 H12 2.70(4) no . . C7 H20 2.63(4) no . . C8 H11 2.64(3) no . . C8 H12 3.57(4) no . . C8 H15 3.15(4) no . . C8 H20 2.67(4) no . . C8 H23 3.37(4) no . . C9 H23 2.87(4) no . . C9 H31 3.59(4) no . . C10 H17 2.68(4) no . . C10 H23 3.59(4) no . . C11 H16 2.68(4) no . . C11 H19 3.29(4) no . . C12 H20 3.25(4) no . . C13 H17 3.24(4) no . . C14 H13 3.09(4) no . . C14 H14 2.70(4) no . . C14 H18 3.27(4) no . . C15 H13 2.87(4) no . . C15 H14 2.68(4) no . . C15 H16 3.32(4) no . . C15 H17 3.29(4) no . . C15 H19 3.28(4) no . . C16 H15 3.27(4) no . . C16 H18 3.28(4) no . . C16 H20 3.28(4) no . . C17 H3 2.73(4) no . . C17 H4 2.44(5) no . . C17 H5 3.20(3) no . . C17 H6 2.45(4) no . . C17 H7 3.28(3) no . . C17 H28 2.62(4) no . . C18 H4 2.65(5) no . . C18 H23 3.15(4) no . . C18 H28 2.69(4) no . . C18 H31 3.33(4) no . . C19 H31 2.56(4) no . . C20 H25 2.64(5) no . . C20 H31 3.11(4) no . . C21 H24 2.75(5) no . . C21 H27 3.29(5) no . . C22 H28 3.34(4) no . . C23 H25 3.23(4) no . . C24 H21 3.09(4) no . . C24 H22 2.72(4) no . . C24 H26 3.31(5) no . . C25 H21 2.84(4) no . . C25 H22 2.69(4) no . . C25 H24 3.36(5) no . . C25 H25 3.28(4) no . . C25 H27 3.25(5) no . . C26 H23 3.26(4) no . . C26 H26 3.27(5) no . . C26 H28 3.35(4) no . . C27 H7 2.47(3) no . . C27 H8 2.74(4) no . . C27 H9 3.19(4) no . . C27 H10 2.45(4) no . . C27 H11 3.22(4) no . . C27 H36 2.70(4) no . . C28 H7 2.65(3) no . . C28 H15 3.22(4) no . . C28 H31 3.21(4) no . . C28 H36 2.76(4) no . . C29 H15 2.78(4) no . . C29 H23 3.44(4) no . . C30 H15 3.44(4) no . . C30 H33 2.68(4) no . . C31 H32 2.71(4) no . . C31 H35 3.29(4) no . . C32 H36 3.29(4) no . . C33 H33 3.29(4) no . . C34 H29 2.71(4) no . . C34 H30 3.16(4) no . . C34 H34 3.34(4) no . . C35 H29 2.70(4) no . . C35 H30 2.92(4) no . . C35 H32 3.33(4) no . . C35 H33 3.33(4) no . . C35 H35 3.28(4) no . . C36 H31 3.32(4) no . . C36 H34 3.36(4) no . . C36 H36 3.37(4) no . . H1 H3 2.21(5) no . . H1 H4 2.85(6) no . . H1 H5 2.17(5) no . . H1 H9 2.26(5) no . . H1 H10 3.52(5) no . . H1 H11 3.43(5) no . . H1 H12 2.44(5) no . . H1 H13 3.37(5) no . . H1 H14 3.37(5) no . . H2 H3 2.33(5) no . . H2 H4 2.36(6) no . . H2 H5 3.49(5) no . . H2 H12 2.99(5) no . . H2 H13 2.33(5) no . . H2 H14 2.63(5) no . . H3 H5 2.38(5) no . . H3 H6 2.94(5) no . . H3 H21 3.48(5) no . . H3 H22 2.54(6) no . . H4 H5 3.39(6) no . . H4 H13 2.76(6) no . . H4 H21 3.39(6) no . . H4 H22 2.56(6) no . . H5 H7 2.93(5) no . . H5 H8 2.32(5) no . . H5 H9 2.16(5) no . . H5 H10 3.60(5) no . . H5 H21 3.39(5) no . . H5 H22 3.41(5) no . . H6 H7 2.36(5) no . . H6 H8 2.38(5) no . . H6 H9 3.48(5) no . . H6 H21 2.24(5) no . . H6 H22 2.61(5) no . . H7 H9 3.39(5) no . . H7 H21 2.80(5) no . . H7 H29 2.58(5) no . . H7 H30 3.46(5) no . . H8 H9 2.38(5) no . . H8 H10 2.94(6) no . . H8 H29 2.51(5) no . . H8 H30 3.55(5) no . . H9 H11 2.89(5) no . . H9 H12 2.35(5) no . . H9 H29 3.35(5) no . . H9 H30 3.40(5) no . . H10 H11 2.28(5) no . . H10 H12 2.40(6) no . . H10 H29 2.57(5) no . . H10 H30 2.27(6) no . . H11 H13 3.46(5) no . . H11 H14 2.66(5) no . . H11 H30 2.69(5) no . . H12 H13 3.51(5) no . . H12 H14 2.50(5) no . . H13 H20 2.63(6) no . . H14 H20 2.20(5) no . . H15 H16 2.39(6) no . . H15 H23 2.96(6) no . . H15 H31 2.92(5) no . . H16 H17 2.51(5) no . . H17 H18 2.30(5) no . . H18 H19 2.40(5) no . . H19 H20 2.29(6) no . . H21 H28 2.68(6) no . . H22 H28 2.13(6) no . . H23 H24 2.31(6) no . . H23 H31 2.70(5) no . . H24 H25 2.55(7) no . . H24 H31 3.51(6) no . . H25 H26 2.28(6) no . . H26 H27 2.49(7) no . . H27 H28 2.29(6) no . . H29 H36 2.21(5) no . . H30 H36 2.81(5) no . . H31 H32 2.34(5) no . . H32 H33 2.55(5) no . . H33 H34 2.39(6) no . . H34 H35 2.40(6) no . . H35 H36 2.27(6) no . . Cl1 H6 3.21(4) no . 8_556 Cl1 H7 3.43(3) no . 8_556 Cl1 H8 3.52(4) no . 8_556 Cl1 H12 3.43(4) no . 7_756 Cl1 H18 3.27(4) no . 2_755 Cl1 H24 3.12(5) no . . Cl1 H27 3.56(5) no . 3_555 Cl1 H34 3.27(4) no . 6_557 Cl2 H13 2.89(4) no . . Cl2 H22 3.34(4) no . 5_756 Cl2 H29 3.55(4) no . 8_556 Cl2 H30 3.39(4) no . 8_556 Cl2 H32 3.60(4) no . 7_746 Cl2 H33 3.20(4) no . 7_746 Cl2 H36 3.13(4) no . 8_556 O1 H6 3.11(4) no . 8_556 O1 H7 3.28(3) no . 8_556 O1 H8 2.72(4) no . 8_556 O1 H15 2.92(4) no . . O1 H16 3.28(4) no . . O1 H23 2.71(4) no . . O1 H24 3.07(5) no . . O1 H31 3.05(4) no . . O2 H6 3.07(4) no . 8_556 O2 H7 2.55(4) no . 8_556 O2 H8 3.27(4) no . 8_556 O2 H12 2.74(4) no . 7_756 O2 H18 2.59(4) no . 2_755 O2 H19 2.69(4) no . 2_755 O2 H21 3.28(4) no . 8_556 O2 H24 2.36(5) no . . O3 H6 2.90(4) no . 8_556 O3 H18 2.95(4) no . 2_755 O3 H26 3.09(5) no . 3_555 O3 H27 3.09(5) no . 3_555 O3 H34 2.33(4) no . 6_557 O4 H1 3.42(4) no . 7_756 O4 H2 2.72(4) no . 7_756 O4 H12 3.00(4) no . 7_756 O4 H13 3.53(4) no . 7_756 O4 H14 2.57(4) no . 7_756 O4 H24 3.53(5) no . . O4 H27 3.24(5) no . 3_555 O4 H31 3.19(4) no . . O4 H32 2.82(4) no . . O4 H34 3.39(4) no . 6_557 O5 H2 2.90(4) no . . O5 H4 3.57(5) no . . O5 H13 2.73(4) no . . O5 H14 3.53(4) no . . O5 H22 3.08(4) no . 5_756 O5 H28 2.57(4) no . 5_756 O5 H32 2.71(4) no . 7_746 O5 H33 2.75(4) no . 7_746 O6 H3 2.98(4) no . 5_756 O6 H6 3.10(4) no . 5_756 O6 H21 3.59(4) no . 5_756 O6 H22 2.59(4) no . 5_756 O6 H28 3.58(4) no . 5_756 O6 H30 3.54(4) no . 8_556 O6 H33 3.31(4) no . 7_746 O6 H36 3.00(4) no . 8_556 O7 H2 3.55(4) no . . O7 H4 2.65(5) no . . O7 H13 2.38(4) no . . O7 H29 2.83(4) no . 8_556 O7 H30 3.33(4) no . 8_556 O7 H36 2.33(4) no . 8_556 O8 H10 2.77(4) no . 8_556 O8 H13 3.18(4) no . . O8 H20 3.15(4) no . . O8 H25 3.47(4) no . 2_745 O8 H26 3.50(5) no . 2_745 O8 H29 3.25(4) no . 8_556 O8 H30 2.72(4) no . 8_556 O8 H32 3.30(4) no . 7_746 O8 H33 3.07(4) no . 7_746 O9 H15 3.23(4) no . 5_757 O9 H26 2.43(5) no . 3_555 O9 H30 2.38(4) no . 5_757 O9 H36 3.42(4) no . 5_757 O10 H15 3.51(4) no . . O10 H15 3.40(4) no . 5_757 O10 H16 2.37(4) no . . O10 H16 2.87(4) no . 5_757 O10 H26 3.11(5) no . 3_555 O10 H27 3.10(5) no . 3_555 N6 H19 3.36(4) no . 7_756 C1 H35 3.07(4) no . 4_654 C2 H35 3.10(4) no . 4_654 C4 H23 3.43(4) no . 8_456 C4 H24 3.34(5) no . 8_456 C6 H25 3.22(4) no . 7_746 C10 H8 3.41(4) no . 8_556 C11 H5 3.48(3) no . 8_556 C11 H9 2.76(4) no . 8_556 C11 H27 3.55(5) no . 7_746 C11 H28 3.43(4) no . 7_746 C11 H33 3.57(4) no . 5_757 C11 H34 3.59(4) no . 5_757 C12 H1 3.55(4) no . 8_556 C12 H9 2.83(4) no . 8_556 C12 H10 3.44(4) no . 8_556 C12 H12 3.34(4) no . 8_556 C12 H21 3.02(4) no . 7_746 C12 H28 3.31(4) no . 7_746 C12 H34 3.29(4) no . 5_757 C13 H9 3.18(4) no . 8_556 C13 H10 3.10(4) no . 8_556 C13 H12 3.37(4) no . 8_556 C13 H21 2.93(4) no . 7_746 C14 H9 3.46(4) no . 8_556 C14 H10 3.06(4) no . 8_556 C14 H31 3.41(4) no . 7_746 C15 H9 3.41(4) no . 8_556 C15 H10 3.34(4) no . 8_556 C16 H8 3.51(4) no . 8_556 C16 H9 3.06(4) no . 8_556 C17 H19 3.47(4) no . 7_756 C19 H8 3.37(4) no . 8_556 C19 H29 3.19(4) no . 8_556 C19 H36 3.49(4) no . 8_556 C20 H7 3.48(3) no . 8_556 C20 H29 3.27(4) no . 8_556 C20 H36 3.27(4) no . 8_556 C21 H11 3.01(4) no . 7_756 C22 H11 3.44(4) no . 7_756 C22 H34 3.28(4) no . 8_556 C23 H34 3.52(4) no . 8_556 C23 H35 3.58(4) no . 8_556 C24 H35 3.40(4) no . 8_556 C25 H35 3.37(4) no . 8_556 C26 H35 3.50(4) no . 8_556 C26 H36 3.43(4) no . 8_556 C28 H24 3.56(5) no . 8_456 C29 H19 3.17(4) no . 7_756 C29 H20 3.04(4) no . 7_756 C30 H20 3.04(4) no . 7_756 C31 H17 2.95(4) no . 5_757 C31 H18 3.45(4) no . 5_757 C31 H25 3.52(4) no . 8_456 C32 H1 3.41(4) no . 4_655 C32 H17 2.97(4) no . 5_757 C32 H18 3.12(4) no . 5_757 C32 H25 3.58(4) no . 8_456 C32 H26 3.45(5) no . 8_456 C33 H1 3.31(4) no . 4_655 C33 H2 3.50(4) no . 4_655 C33 H3 3.07(4) no . 4_655 C35 H24 3.55(5) no . 8_456 C36 H25 3.54(4) no . 8_456 C37 H5 3.57(3) no . 8_556 C37 H6 3.45(4) no . 8_556 C37 H15 3.31(4) no . 5_757 C37 H16 2.74(4) no . . C37 H17 3.58(4) no . . C37 H26 3.22(5) no . 3_555 C37 H30 3.58(4) no . 5_757 H1 O4 3.42(4) no . 7_746 H1 C12 3.55(4) no . 8_456 H1 C32 3.41(4) no . 4_654 H1 C33 3.31(4) no . 4_654 H1 H17 3.49(5) no . 8_456 H1 H18 3.31(5) no . 8_456 H1 H34 3.03(6) no . 4_654 H1 H35 2.86(5) no . 4_654 H2 O4 2.72(4) no . 7_746 H2 O5 2.90(4) no . . H2 O7 3.55(4) no . . H2 C33 3.50(4) no . 4_654 H2 H34 3.31(6) no . 4_654 H2 H35 2.73(6) no . 4_654 H3 O6 2.98(4) no . 5_756 H3 C33 3.07(4) no . 4_654 H3 H35 2.38(6) no . 4_654 H3 H36 3.53(5) no . 4_654 H4 O5 3.57(5) no . . H4 O7 2.65(5) no . . H5 C11 3.48(3) no . 8_456 H5 C37 3.57(3) no . 8_456 H5 H17 3.21(5) no . 8_456 H6 Cl1 3.21(4) no . 8_456 H6 O1 3.11(4) no . 8_456 H6 O2 3.07(4) no . 8_456 H6 O3 2.90(4) no . 8_456 H6 O6 3.10(4) no . 5_756 H6 C37 3.45(4) no . 8_456 H7 Cl1 3.43(3) no . 8_456 H7 O1 3.28(3) no . 8_456 H7 O2 2.55(4) no . 8_456 H7 C20 3.48(3) no . 8_456 H7 H19 3.08(5) no . 7_756 H7 H23 3.42(5) no . 8_456 H7 H24 2.67(6) no . 8_456 H8 Cl1 3.52(4) no . 8_456 H8 O1 2.72(4) no . 8_456 H8 O2 3.27(4) no . 8_456 H8 C10 3.41(4) no . 8_456 H8 C16 3.51(4) no . 8_456 H8 C19 3.37(4) no . 8_456 H8 H23 2.65(6) no . 8_456 H8 H24 3.14(6) no . 8_456 H9 C11 2.76(4) no . 8_456 H9 C12 2.83(4) no . 8_456 H9 C13 3.18(4) no . 8_456 H9 C14 3.46(4) no . 8_456 H9 C15 3.41(4) no . 8_456 H9 C16 3.06(4) no . 8_456 H9 H17 3.09(5) no . 8_456 H9 H18 3.23(5) no . 8_456 H10 O8 2.77(4) no . 8_456 H10 C12 3.44(4) no . 8_456 H10 C13 3.10(4) no . 8_456 H10 C14 3.06(4) no . 8_456 H10 C15 3.34(4) no . 8_456 H10 H19 3.47(6) no . 8_456 H10 H20 3.33(6) no . 8_456 H11 C21 3.01(4) no . 7_746 H11 C22 3.44(4) no . 7_746 H11 H25 2.58(6) no . 7_746 H11 H26 3.29(6) no . 7_746 H12 Cl1 3.43(4) no . 7_746 H12 O2 2.74(4) no . 7_746 H12 O4 3.00(4) no . 7_746 H12 C12 3.34(4) no . 8_456 H12 C13 3.37(4) no . 8_456 H12 H18 3.23(5) no . 8_456 H12 H19 3.32(5) no . 8_456 H12 H24 3.48(6) no . 7_746 H12 H25 3.02(6) no . 7_746 H13 Cl2 2.89(4) no . . H13 O4 3.53(4) no . 7_746 H13 O5 2.73(4) no . . H13 O7 2.38(4) no . . H13 O8 3.18(4) no . . H14 O4 2.57(4) no . 7_746 H14 O5 3.53(4) no . . H14 H31 3.54(5) no . 7_746 H14 H32 3.32(5) no . 7_746 H15 O1 2.92(4) no . . H15 O9 3.23(4) no . 5_757 H15 O10 3.51(4) no . . H15 O10 3.40(4) no . 5_757 H15 C37 3.31(4) no . 5_757 H16 O1 3.28(4) no . . H16 O10 2.37(4) no . . H16 O10 2.87(4) no . 5_757 H16 C37 2.74(4) no . . H17 C31 2.95(4) no . 5_757 H17 C32 2.97(4) no . 5_757 H17 C37 3.58(4) no . . H17 H1 3.49(5) no . 8_556 H17 H5 3.21(5) no . 8_556 H17 H9 3.09(5) no . 8_556 H17 H27 3.51(6) no . 7_746 H17 H28 3.58(5) no . 7_746 H17 H33 3.01(6) no . 5_757 H17 H34 3.12(6) no . 5_757 H18 Cl1 3.27(4) no . 2_745 H18 O2 2.59(4) no . 2_745 H18 O3 2.95(4) no . 2_745 H18 C31 3.45(4) no . 5_757 H18 C32 3.12(4) no . 5_757 H18 H1 3.31(5) no . 8_556 H18 H9 3.23(5) no . 8_556 H18 H12 3.23(5) no . 8_556 H18 H21 2.79(5) no . 7_746 H18 H28 3.36(6) no . 7_746 H18 H33 3.15(5) no . 5_757 H18 H34 2.51(6) no . 5_757 H19 O2 2.69(4) no . 2_745 H19 N6 3.36(4) no . 7_746 H19 C17 3.47(4) no . 7_746 H19 C29 3.17(4) no . 7_746 H19 H7 3.08(5) no . 7_746 H19 H10 3.47(6) no . 8_556 H19 H12 3.32(5) no . 8_556 H19 H21 2.64(5) no . 7_746 H19 H31 3.30(5) no . 7_746 H20 O8 3.15(4) no . . H20 C29 3.04(4) no . 7_746 H20 C30 3.04(4) no . 7_746 H20 H10 3.33(6) no . 8_556 H20 H31 2.82(6) no . 7_746 H20 H32 2.81(6) no . 7_746 H21 O2 3.28(4) no . 8_456 H21 O6 3.59(4) no . 5_756 H21 C12 3.02(4) no . 7_756 H21 C13 2.93(4) no . 7_756 H21 H18 2.79(5) no . 7_756 H21 H19 2.64(5) no . 7_756 H22 Cl2 3.34(4) no . 5_756 H22 O5 3.08(4) no . 5_756 H22 O6 2.59(4) no . 5_756 H23 O1 2.71(4) no . . H23 C4 3.43(4) no . 8_556 H23 H7 3.42(5) no . 8_556 H23 H8 2.65(6) no . 8_556 H23 H29 3.00(6) no . 8_556 H24 Cl1 3.12(5) no . . H24 O1 3.07(5) no . . H24 O2 2.36(5) no . . H24 O4 3.53(5) no . . H24 C4 3.34(5) no . 8_556 H24 C28 3.56(5) no . 8_556 H24 C35 3.55(5) no . 8_556 H24 H7 2.67(6) no . 8_556 H24 H8 3.14(6) no . 8_556 H24 H12 3.48(6) no . 7_756 H24 H29 3.13(6) no . 8_556 H24 H36 3.59(6) no . 8_556 H25 O8 3.47(4) no . 2_755 H25 C6 3.22(4) no . 7_756 H25 C31 3.52(4) no . 8_556 H25 C32 3.58(4) no . 8_556 H25 C36 3.54(4) no . 8_556 H25 H11 2.58(6) no . 7_756 H25 H12 3.02(6) no . 7_756 H26 O3 3.09(5) no . 3_554 H26 O8 3.50(5) no . 2_755 H26 O9 2.43(5) no . 3_554 H26 O10 3.11(5) no . 3_554 H26 C32 3.45(5) no . 8_556 H26 C37 3.22(5) no . 3_554 H26 H11 3.29(6) no . 7_756 H26 H34 3.27(6) no . 8_556 H27 Cl1 3.56(5) no . 3_554 H27 O3 3.09(5) no . 3_554 H27 O4 3.24(5) no . 3_554 H27 O10 3.10(5) no . 3_554 H27 C11 3.55(5) no . 7_756 H27 H17 3.51(6) no . 7_756 H27 H32 3.47(6) no . 3_554 H28 O5 2.57(4) no . 5_756 H28 O6 3.58(4) no . 5_756 H28 C11 3.43(4) no . 7_756 H28 C12 3.31(4) no . 7_756 H28 H17 3.58(5) no . 7_756 H28 H18 3.36(6) no . 7_756 H28 H33 3.00(6) no . 3_554 H29 Cl2 3.55(4) no . 8_456 H29 O7 2.83(4) no . 8_456 H29 O8 3.25(4) no . 8_456 H29 C19 3.19(4) no . 8_456 H29 C20 3.27(4) no . 8_456 H29 H23 3.00(6) no . 8_456 H29 H24 3.13(6) no . 8_456 H30 Cl2 3.39(4) no . 8_456 H30 O6 3.54(4) no . 8_456 H30 O7 3.33(4) no . 8_456 H30 O8 2.72(4) no . 8_456 H30 O9 2.38(4) no . 5_757 H30 C37 3.58(4) no . 5_757 H31 O1 3.05(4) no . . H31 O4 3.19(4) no . . H31 C14 3.41(4) no . 7_756 H31 H14 3.54(5) no . 7_756 H31 H19 3.30(5) no . 7_756 H31 H20 2.82(6) no . 7_756 H32 Cl2 3.60(4) no . 7_756 H32 O4 2.82(4) no . . H32 O5 2.71(4) no . 7_756 H32 O8 3.30(4) no . 7_756 H32 H14 3.32(5) no . 7_756 H32 H20 2.81(6) no . 7_756 H32 H27 3.47(6) no . 3_555 H33 Cl2 3.20(4) no . 7_756 H33 O5 2.75(4) no . 7_756 H33 O6 3.31(4) no . 7_756 H33 O8 3.07(4) no . 7_756 H33 C11 3.57(4) no . 5_757 H33 H17 3.01(6) no . 5_757 H33 H18 3.15(5) no . 5_757 H33 H28 3.00(6) no . 3_555 H34 Cl1 3.27(4) no . 6_457 H34 O3 2.33(4) no . 6_457 H34 O4 3.39(4) no . 6_457 H34 C11 3.59(4) no . 5_757 H34 C12 3.29(4) no . 5_757 H34 C22 3.28(4) no . 8_456 H34 C23 3.52(4) no . 8_456 H34 H1 3.03(6) no . 4_655 H34 H2 3.31(6) no . 4_655 H34 H17 3.12(6) no . 5_757 H34 H18 2.51(6) no . 5_757 H34 H26 3.27(6) no . 8_456 H35 C1 3.07(4) no . 4_655 H35 C2 3.10(4) no . 4_655 H35 C23 3.58(4) no . 8_456 H35 C24 3.40(4) no . 8_456 H35 C25 3.37(4) no . 8_456 H35 C26 3.50(4) no . 8_456 H35 H1 2.86(5) no . 4_655 H35 H2 2.73(6) no . 4_655 H35 H3 2.38(6) no . 4_655 H36 Cl2 3.13(4) no . 8_456 H36 O6 3.00(4) no . 8_456 H36 O7 2.33(4) no . 8_456 H36 O9 3.42(4) no . 5_757 H36 C19 3.49(4) no . 8_456 H36 C20 3.27(4) no . 8_456 H36 C26 3.43(4) no . 8_456 H36 H3 3.53(5) no . 4_655 H36 H24 3.59(6) no . 8_456 #============================================================================== #============================================================================== # 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 949706' ####################################################################### # # 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_1isoTACN-Cd(ClO4)2-121011 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C36.50 H38 Cd Cl2 N6 O8.50' _chemical_formula_moiety 'C36.50 H38 Cd Cl2 N6 O8.50' _chemical_formula_weight 880.05 _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 11.3698(16) _cell_length_b 16.276(3) _cell_length_c 22.279(3) _cell_angle_alpha 69.744(3) _cell_angle_beta 75.434(5) _cell_angle_gamma 88.391(5) _cell_volume 3735.6(9) _cell_formula_units_Z 4 _cell_measurement_reflns_used 8539 _cell_measurement_theta_min 3.00 _cell_measurement_theta_max 27.50 _cell_measurement_temperature 173 #------------------------------------------------------------------------------ _exptl_crystal_description unknown _exptl_crystal_colour colorless _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.080 _exptl_crystal_density_diffrn 1.565 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1796.00 _exptl_absorpt_coefficient_mu 0.790 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.824 _exptl_absorpt_correction_T_max 0.939 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 173 _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 37386 _diffrn_reflns_av_R_equivalents 0.0227 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measured_fraction_theta_full 0.982 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -28 _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 16828 _reflns_number_gt 14239 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0517 _refine_ls_wR_factor_ref 0.1517 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 16828 _refine_ls_number_parameters 1027 _refine_ls_goodness_of_fit_ref 1.075 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0797P)^2^+5.6405P] 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 0.002 _refine_diff_density_max 2.420 _refine_diff_density_min -1.080 _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 1.08557(2) 0.308594(16) 0.228508(12) 0.02813(8) Uani 1.0 2 d . . . Cd2 Cd 0.68494(2) -0.222275(16) 0.274825(12) 0.03183(8) Uani 1.0 2 d . . . Cl1 Cl 1.08747(11) 0.34259(8) -0.07718(6) 0.0516(3) Uani 1.0 2 d . . . Cl2 Cl 1.89308(10) 0.00689(7) 0.35052(5) 0.0441(3) Uani 1.0 2 d . . . Cl3 Cl 1.27799(14) 0.56545(9) 0.44587(7) 0.0578(4) Uani 0.9000 2 d . . . Cl4 Cl 1.62229(17) 0.27626(13) 0.08212(9) 0.0575(4) Uani 0.7000 2 d . . . Cl5 Cl 1.4891(4) 0.0669(3) 0.08322(16) 0.0514(7) Uani 0.4000 2 d . . . O1 O 1.1749(4) 0.3184(4) -0.0398(3) 0.0920(16) Uani 1.0 2 d . . . O2 O 0.9719(4) 0.3392(3) -0.03220(16) 0.0589(9) Uani 1.0 2 d . . . O3 O 1.0855(5) 0.2796(3) -0.10910(19) 0.0867(15) Uani 1.0 2 d . . . O4 O 1.1141(4) 0.4275(3) -0.1265(3) 0.0754(12) Uani 1.0 2 d . . . O5 O 1.9031(4) 0.0952(3) 0.34846(17) 0.0609(9) Uani 1.0 2 d . . . O6 O 2.0125(4) -0.0194(3) 0.3290(3) 0.0820(13) Uani 1.0 2 d . . . O7 O 1.8265(4) 0.0032(3) 0.3055(3) 0.0746(12) Uani 1.0 2 d . . . O8 O 1.8355(6) -0.0501(4) 0.4148(3) 0.111(2) Uani 1.0 2 d . . . O9 O 1.3620(5) 0.5099(4) 0.4239(3) 0.0798(14) Uani 0.9000 2 d . . . O10 O 1.3171(5) 0.5995(5) 0.4869(3) 0.0964(18) Uani 0.9000 2 d . . . O11 O 1.1768(6) 0.5125(7) 0.4839(8) 0.230(7) Uani 0.9000 2 d . . . O12 O 1.2439(15) 0.6257(6) 0.3980(4) 0.261(8) Uani 0.9000 2 d . . . O13 O 1.5824(6) 0.2624(5) 0.1421(3) 0.085(2) Uani 0.7000 2 d . . . O14 O 1.7448(7) 0.2691(7) 0.0666(6) 0.130(4) Uani 0.7000 2 d . . . O15 O 1.6073(10) 0.3603(5) 0.0466(4) 0.123(4) Uani 0.7000 2 d . . . O16 O 1.5631(7) 0.2144(5) 0.0638(4) 0.090(2) Uani 0.7000 2 d . . . O17 O 1.3895(8) 0.1139(6) 0.0672(5) 0.058(3) Uani 0.4000 2 d . . . O18 O 1.5192(14) 0.0791(14) 0.1317(5) 0.130(8) Uani 0.4000 2 d . . . O19 O 1.461(2) -0.0235(17) 0.0933(10) 0.119(9) Uani 0.3000 2 d . . . O20 O 1.4550(16) 0.0221(12) 0.1101(19) 0.149(15) Uani 0.3000 2 d . . . O21 O 1.5805(18) 0.080(3) 0.0269(10) 0.112(12) Uani 0.2000 2 d . . . O22 O 1.1197(7) 0.3487(4) 0.4481(3) 0.126(3) Uani 1.0 2 d . . . N1 N 0.9436(3) 0.2772(2) 0.17703(15) 0.0311(7) Uani 1.0 2 d . . . N2 N 1.1953(3) 0.2225(2) 0.16955(15) 0.0309(6) Uani 1.0 2 d . . . N3 N 1.1481(3) 0.4085(2) 0.11675(15) 0.0305(6) Uani 1.0 2 d . . . N4 N 0.8972(3) 0.3189(2) 0.29159(15) 0.0310(6) Uani 1.0 2 d . . . N5 N 1.1640(3) 0.2004(2) 0.30232(15) 0.0312(6) Uani 1.0 2 d . . . N6 N 1.1827(3) 0.4313(2) 0.22937(15) 0.0311(6) Uani 1.0 2 d . . . N7 N 0.8951(3) -0.2445(2) 0.27374(16) 0.0369(7) Uani 1.0 2 d . . . N8 N 0.6999(4) -0.3770(2) 0.31021(15) 0.0376(7) Uani 1.0 2 d . . . N9 N 0.6865(3) -0.2619(2) 0.38675(15) 0.0354(7) Uani 1.0 2 d . . . N10 N 0.7955(3) -0.0988(2) 0.19963(16) 0.0352(7) Uani 1.0 2 d . . . N11 N 0.6142(3) -0.2696(2) 0.20405(15) 0.0339(7) Uani 1.0 2 d . . . N12 N 0.5111(3) -0.1718(3) 0.32623(16) 0.0369(7) Uani 1.0 2 d . . . C1 C 0.9897(4) 0.2087(3) 0.1487(2) 0.0364(8) Uani 1.0 2 d . . . C2 C 1.0952(4) 0.1620(3) 0.17505(19) 0.0349(8) Uani 1.0 2 d . . . C3 C 1.2544(4) 0.2773(3) 0.10004(18) 0.0345(8) Uani 1.0 2 d . . . C4 C 1.2661(4) 0.3741(3) 0.09208(19) 0.0357(8) Uani 1.0 2 d . . . C5 C 1.0574(4) 0.4033(3) 0.08028(18) 0.0350(8) Uani 1.0 2 d . . . C6 C 0.9347(4) 0.3623(3) 0.12644(19) 0.0347(8) Uani 1.0 2 d . . . C7 C 0.8254(4) 0.2487(3) 0.2263(2) 0.0357(8) Uani 1.0 2 d . . . C8 C 0.8014(3) 0.2953(3) 0.27639(17) 0.0292(7) Uani 1.0 2 d . . . C9 C 0.8815(4) 0.3536(3) 0.34077(18) 0.0331(8) Uani 1.0 2 d . . . C10 C 0.7696(4) 0.3645(3) 0.37598(18) 0.0334(8) Uani 1.0 2 d . . . C11 C 0.5463(4) 0.3557(3) 0.39326(19) 0.0375(9) Uani 1.0 2 d . . . C12 C 0.4471(4) 0.3371(3) 0.3750(2) 0.0414(9) Uani 1.0 2 d . . . C13 C 0.4620(4) 0.3039(3) 0.3229(3) 0.0398(9) Uani 1.0 2 d . . . C14 C 0.5763(4) 0.2882(3) 0.2906(2) 0.0354(8) Uani 1.0 2 d . . . C15 C 0.6804(4) 0.3076(3) 0.30844(17) 0.0293(7) Uani 1.0 2 d . . . C16 C 0.6658(4) 0.3429(3) 0.35965(18) 0.0313(7) Uani 1.0 2 d . . . C17 C 1.2853(4) 0.1758(3) 0.20387(18) 0.0354(8) Uani 1.0 2 d . . . C18 C 1.2588(4) 0.1637(3) 0.27671(18) 0.0306(7) Uani 1.0 2 d . . . C19 C 1.1358(4) 0.1883(3) 0.36873(19) 0.0383(9) Uani 1.0 2 d . . . C20 C 1.2069(4) 0.1447(3) 0.4083(2) 0.0412(9) Uani 1.0 2 d . . . C21 C 1.4017(5) 0.0737(3) 0.4182(3) 0.0487(11) Uani 1.0 2 d . . . C22 C 1.5071(5) 0.0476(3) 0.3888(3) 0.0506(12) Uani 1.0 2 d . . . C23 C 1.5323(4) 0.0538(3) 0.3220(3) 0.0472(11) Uani 1.0 2 d . . . C24 C 1.4506(4) 0.0872(3) 0.2857(3) 0.0412(9) Uani 1.0 2 d . . . C25 C 1.3413(4) 0.1183(3) 0.31430(19) 0.0351(8) Uani 1.0 2 d . . . C26 C 1.3153(4) 0.1108(3) 0.38125(19) 0.0373(9) Uani 1.0 2 d . . . C27 C 1.1662(4) 0.4976(3) 0.11601(19) 0.0360(8) Uani 1.0 2 d . . . C28 C 1.1937(3) 0.5036(3) 0.17701(18) 0.0304(7) Uani 1.0 2 d . . . C29 C 1.2063(4) 0.4361(3) 0.28535(18) 0.0354(8) Uani 1.0 2 d . . . C30 C 1.2401(4) 0.5131(3) 0.2897(2) 0.0401(9) Uani 1.0 2 d . . . C31 C 1.2802(4) 0.6750(3) 0.2373(3) 0.0424(10) Uani 1.0 2 d . . . C32 C 1.2873(4) 0.7486(3) 0.1832(3) 0.0462(10) Uani 1.0 2 d . . . C33 C 1.2622(4) 0.7443(3) 0.1260(3) 0.0430(9) Uani 1.0 2 d . . . C34 C 1.2318(4) 0.6656(3) 0.1222(2) 0.0384(9) Uani 1.0 2 d . . . C35 C 1.2256(3) 0.5876(3) 0.17750(19) 0.0319(8) Uani 1.0 2 d . . . C36 C 1.2490(4) 0.5919(3) 0.2357(2) 0.0361(8) Uani 1.0 2 d . . . C37 C 0.9215(4) -0.3374(3) 0.2863(3) 0.0441(10) Uani 1.0 2 d . . . C38 C 0.8241(5) -0.3872(3) 0.2746(2) 0.0435(10) Uani 1.0 2 d . . . C39 C 0.6790(5) -0.4145(3) 0.38342(19) 0.0422(10) Uani 1.0 2 d . . . C40 C 0.6225(4) -0.3508(3) 0.41726(19) 0.0406(9) Uani 1.0 2 d . . . C41 C 0.8133(4) -0.2621(3) 0.3937(2) 0.0404(9) Uani 1.0 2 d . . . C42 C 0.9050(4) -0.2138(3) 0.3277(2) 0.0415(9) Uani 1.0 2 d . . . C43 C 0.9712(4) -0.1869(3) 0.2102(2) 0.0413(9) Uani 1.0 2 d . . . C44 C 0.9119(4) -0.1039(3) 0.17731(19) 0.0361(8) Uani 1.0 2 d . . . C45 C 0.7397(4) -0.0259(3) 0.1697(2) 0.0390(9) Uani 1.0 2 d . . . C46 C 0.8009(4) 0.0412(3) 0.1158(2) 0.0415(9) Uani 1.0 2 d . . . C47 C 0.9945(5) 0.1031(3) 0.0312(3) 0.0507(11) Uani 1.0 2 d . . . C48 C 1.1143(5) 0.0961(4) 0.0063(3) 0.0576(13) Uani 1.0 2 d . . . C49 C 1.1725(5) 0.0241(4) 0.0383(3) 0.0610(14) Uani 1.0 2 d . . . C50 C 1.1094(5) -0.0407(3) 0.0946(3) 0.0490(11) Uani 1.0 2 d . . . C51 C 0.9843(4) -0.0360(3) 0.1211(2) 0.0385(9) Uani 1.0 2 d . . . C52 C 0.9266(4) 0.0373(3) 0.0890(2) 0.0386(9) Uani 1.0 2 d . . . C53 C 0.6091(5) -0.4133(3) 0.28824(19) 0.0446(10) Uani 1.0 2 d . . . C54 C 0.5978(4) -0.3556(3) 0.21955(18) 0.0348(8) Uani 1.0 2 d . . . C55 C 0.6031(4) -0.2147(3) 0.14385(18) 0.0354(8) Uani 1.0 2 d . . . C56 C 0.5742(4) -0.2439(3) 0.09875(18) 0.0361(8) Uani 1.0 2 d . . . C57 C 0.5270(4) -0.3700(3) 0.06936(19) 0.0398(9) Uani 1.0 2 d . . . C58 C 0.5121(4) -0.4579(3) 0.0855(2) 0.0435(10) Uani 1.0 2 d . . . C59 C 0.5239(4) -0.5158(3) 0.1469(3) 0.0433(10) Uani 1.0 2 d . . . C60 C 0.5503(4) -0.4850(3) 0.1915(2) 0.0390(9) Uani 1.0 2 d . . . C61 C 0.5676(4) -0.3924(3) 0.17592(18) 0.0333(8) Uani 1.0 2 d . . . C62 C 0.5556(4) -0.3352(3) 0.11435(18) 0.0336(8) Uani 1.0 2 d . . . C63 C 0.6138(4) -0.1994(3) 0.41331(19) 0.0375(8) Uani 1.0 2 d . . . C64 C 0.5017(4) -0.1764(3) 0.38811(19) 0.0342(8) Uani 1.0 2 d . . . C65 C 0.4155(4) -0.1460(3) 0.2991(3) 0.0434(9) Uani 1.0 2 d . . . C66 C 0.3093(4) -0.1235(3) 0.3321(3) 0.0441(10) Uani 1.0 2 d . . . C67 C 0.1889(5) -0.1037(3) 0.4352(3) 0.0486(10) Uani 1.0 2 d . . . C68 C 0.1807(5) -0.1076(3) 0.4983(3) 0.0507(11) Uani 1.0 2 d . . . C69 C 0.2766(5) -0.1354(3) 0.5274(2) 0.0474(10) Uani 1.0 2 d . . . C70 C 0.3812(4) -0.1589(3) 0.49317(19) 0.0408(9) Uani 1.0 2 d . . . C71 C 0.3939(4) -0.1556(3) 0.42727(19) 0.0350(8) Uani 1.0 2 d . . . C72 C 0.2957(4) -0.1275(3) 0.3983(2) 0.0389(9) Uani 1.0 2 d . . . C73 C 1.0089(7) 0.3073(8) 0.4916(4) 0.111(4) Uani 1.0 2 d . . . H1A H 1.0174 0.2361 0.0999 0.0437 Uiso 1.0 2 calc R . . H1B H 0.9222 0.1647 0.1593 0.0437 Uiso 1.0 2 calc R . . H2A H 1.0632 0.1249 0.2222 0.0419 Uiso 1.0 2 calc R . . H2B H 1.1284 0.1228 0.1503 0.0419 Uiso 1.0 2 calc R . . H3A H 1.2056 0.2706 0.0707 0.0414 Uiso 1.0 2 calc R . . H3B H 1.3363 0.2569 0.0864 0.0414 Uiso 1.0 2 calc R . . H4A H 1.3243 0.3816 0.1164 0.0428 Uiso 1.0 2 calc R . . H4B H 1.2998 0.4091 0.0447 0.0428 Uiso 1.0 2 calc R . . H5A H 1.0886 0.3680 0.0520 0.0420 Uiso 1.0 2 calc R . . H5B H 1.0468 0.4630 0.0510 0.0420 Uiso 1.0 2 calc R . . H6A H 0.8967 0.4032 0.1488 0.0417 Uiso 1.0 2 calc R . . H6B H 0.8809 0.3541 0.1000 0.0417 Uiso 1.0 2 calc R . . H7A H 0.8229 0.1847 0.2501 0.0428 Uiso 1.0 2 calc R . . H7B H 0.7597 0.2601 0.2031 0.0428 Uiso 1.0 2 calc R . . H9 H 0.9516 0.3707 0.3507 0.0397 Uiso 1.0 2 calc R . . H10 H 0.7617 0.3864 0.4111 0.0401 Uiso 1.0 2 calc R . . H11 H 0.5355 0.3774 0.4286 0.0450 Uiso 1.0 2 calc R . . H12 H 0.3678 0.3465 0.3973 0.0497 Uiso 1.0 2 calc R . . H13 H 0.3927 0.2923 0.3099 0.0477 Uiso 1.0 2 calc R . . H14 H 0.5850 0.2644 0.2565 0.0424 Uiso 1.0 2 calc R . . H17A H 1.3657 0.2082 0.1810 0.0424 Uiso 1.0 2 calc R . . H17B H 1.2915 0.1172 0.1996 0.0424 Uiso 1.0 2 calc R . . H19 H 1.0640 0.2114 0.3874 0.0459 Uiso 1.0 2 calc R . . H20 H 1.1843 0.1369 0.4541 0.0494 Uiso 1.0 2 calc R . . H21 H 1.3849 0.0674 0.4636 0.0585 Uiso 1.0 2 calc R . . H22 H 1.5652 0.0246 0.4133 0.0607 Uiso 1.0 2 calc R . . H23 H 1.6067 0.0346 0.3022 0.0567 Uiso 1.0 2 calc R . . H24 H 1.4672 0.0897 0.2412 0.0494 Uiso 1.0 2 calc R . . H27A H 1.0918 0.5289 0.1097 0.0432 Uiso 1.0 2 calc R . . H27B H 1.2340 0.5288 0.0773 0.0432 Uiso 1.0 2 calc R . . H29 H 1.1988 0.3838 0.3227 0.0425 Uiso 1.0 2 calc R . . H30 H 1.2577 0.5136 0.3290 0.0481 Uiso 1.0 2 calc R . . H31 H 1.2962 0.6790 0.2761 0.0509 Uiso 1.0 2 calc R . . H32 H 1.3096 0.8038 0.1843 0.0554 Uiso 1.0 2 calc R . . H33 H 1.2663 0.7968 0.0892 0.0516 Uiso 1.0 2 calc R . . H34 H 1.2151 0.6634 0.0831 0.0460 Uiso 1.0 2 calc R . . H37A H 0.9268 -0.3653 0.3326 0.0529 Uiso 1.0 2 calc R . . H37B H 1.0013 -0.3407 0.2567 0.0529 Uiso 1.0 2 calc R . . H38A H 0.8297 -0.3664 0.2265 0.0522 Uiso 1.0 2 calc R . . H38B H 0.8398 -0.4503 0.2887 0.0522 Uiso 1.0 2 calc R . . H39A H 0.7577 -0.4309 0.3942 0.0506 Uiso 1.0 2 calc R . . H39B H 0.6247 -0.4685 0.4009 0.0506 Uiso 1.0 2 calc R . . H40A H 0.5364 -0.3455 0.4155 0.0487 Uiso 1.0 2 calc R . . H40B H 0.6235 -0.3752 0.4645 0.0487 Uiso 1.0 2 calc R . . H41A H 0.8355 -0.3235 0.4113 0.0485 Uiso 1.0 2 calc R . . H41B H 0.8176 -0.2337 0.4259 0.0485 Uiso 1.0 2 calc R . . H42A H 0.8923 -0.1503 0.3145 0.0498 Uiso 1.0 2 calc R . . H42B H 0.9884 -0.2220 0.3338 0.0498 Uiso 1.0 2 calc R . . H43A H 0.9920 -0.2202 0.1796 0.0496 Uiso 1.0 2 calc R . . H43B H 1.0482 -0.1697 0.2171 0.0496 Uiso 1.0 2 calc R . . H45 H 0.6552 -0.0224 0.1874 0.0468 Uiso 1.0 2 calc R . . H46 H 0.7594 0.0908 0.0962 0.0498 Uiso 1.0 2 calc R . . H47 H 0.9557 0.1530 0.0095 0.0609 Uiso 1.0 2 calc R . . H48 H 1.1587 0.1403 -0.0330 0.0691 Uiso 1.0 2 calc R . . H49 H 1.2568 0.0199 0.0209 0.0732 Uiso 1.0 2 calc R . . H50 H 1.1505 -0.0894 0.1160 0.0588 Uiso 1.0 2 calc R . . H53A H 0.5290 -0.4204 0.3205 0.0535 Uiso 1.0 2 calc R . . H53B H 0.6317 -0.4722 0.2875 0.0535 Uiso 1.0 2 calc R . . H55 H 0.6160 -0.1533 0.1330 0.0425 Uiso 1.0 2 calc R . . H56 H 0.5667 -0.2037 0.0575 0.0433 Uiso 1.0 2 calc R . . H57 H 0.5181 -0.3316 0.0277 0.0478 Uiso 1.0 2 calc R . . H58 H 0.4935 -0.4808 0.0549 0.0522 Uiso 1.0 2 calc R . . H59 H 0.5132 -0.5773 0.1572 0.0520 Uiso 1.0 2 calc R . . H60 H 0.5574 -0.5247 0.2331 0.0468 Uiso 1.0 2 calc R . . H63A H 0.6653 -0.1450 0.4009 0.0450 Uiso 1.0 2 calc R . . H63B H 0.5891 -0.2254 0.4622 0.0450 Uiso 1.0 2 calc R . . H65 H 0.4234 -0.1435 0.2550 0.0521 Uiso 1.0 2 calc R . . H66 H 0.2450 -0.1054 0.3112 0.0529 Uiso 1.0 2 calc R . . H67 H 0.1226 -0.0849 0.4161 0.0583 Uiso 1.0 2 calc R . . H68 H 0.1087 -0.0911 0.5227 0.0609 Uiso 1.0 2 calc R . . H69 H 0.2692 -0.1381 0.5715 0.0568 Uiso 1.0 2 calc R . . H70 H 0.4460 -0.1776 0.5136 0.0489 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 Cd1 0.02634(13) 0.03378(14) 0.02922(14) 0.00584(10) -0.00949(10) -0.01576(10) Cd2 0.03933(16) 0.02850(14) 0.02739(14) 0.00410(11) -0.00887(11) -0.00942(10) Cl1 0.0565(7) 0.0663(7) 0.0458(6) 0.0274(6) -0.0251(5) -0.0301(6) Cl2 0.0446(6) 0.0462(6) 0.0456(6) 0.0051(5) -0.0148(5) -0.0191(5) Cl3 0.0761(10) 0.0585(8) 0.0550(8) 0.0128(7) -0.0342(7) -0.0283(6) Cl4 0.0573(10) 0.0667(11) 0.0584(10) 0.0143(8) -0.0270(9) -0.0265(9) Cl5 0.0568(19) 0.0570(18) 0.0518(16) 0.0360(16) -0.0279(15) -0.0258(14) O1 0.062(3) 0.174(5) 0.076(3) 0.058(3) -0.041(3) -0.075(4) O2 0.053(2) 0.077(3) 0.0446(18) 0.0159(17) -0.0179(15) -0.0157(17) O3 0.159(5) 0.066(3) 0.049(2) 0.030(3) -0.038(3) -0.0305(19) O4 0.066(3) 0.063(3) 0.090(3) 0.0026(19) 0.009(3) -0.038(3) O5 0.075(3) 0.052(2) 0.056(2) -0.0098(17) -0.0058(18) -0.0277(17) O6 0.053(3) 0.095(4) 0.108(4) 0.032(3) -0.032(3) -0.043(3) O7 0.075(3) 0.078(3) 0.110(4) 0.029(2) -0.062(3) -0.056(3) O8 0.169(6) 0.080(3) 0.055(3) -0.043(4) 0.005(3) -0.010(3) O9 0.092(4) 0.091(4) 0.072(3) 0.030(3) -0.025(3) -0.047(3) O10 0.089(4) 0.161(6) 0.067(3) -0.011(4) -0.010(3) -0.080(4) O11 0.060(4) 0.209(10) 0.46(2) -0.021(5) 0.010(7) -0.225(13) O12 0.62(3) 0.150(7) 0.109(6) 0.233(11) -0.214(10) -0.090(6) O13 0.086(5) 0.102(5) 0.062(4) -0.034(4) -0.016(4) -0.020(4) O14 0.060(5) 0.156(8) 0.204(10) -0.014(5) -0.008(6) -0.117(8) O15 0.224(11) 0.061(4) 0.096(6) 0.006(5) -0.054(7) -0.033(4) O16 0.091(5) 0.089(5) 0.108(6) -0.000(4) -0.049(4) -0.041(4) O17 0.059(5) 0.067(6) 0.066(6) 0.034(5) -0.041(5) -0.031(5) O18 0.123(11) 0.250(19) 0.039(5) 0.159(13) -0.046(7) -0.073(9) O19 0.142(18) 0.16(2) 0.106(14) 0.116(17) -0.083(14) -0.081(15) O20 0.045(10) 0.047(10) 0.28(4) 0.017(8) 0.021(15) -0.017(15) O21 0.061(12) 0.27(4) 0.054(11) 0.107(18) -0.037(10) -0.115(18) O22 0.188(7) 0.088(4) 0.063(3) 0.018(4) 0.028(4) -0.020(3) N1 0.0307(15) 0.0359(16) 0.0358(16) 0.0058(13) -0.0120(13) -0.0214(13) N2 0.0307(15) 0.0339(16) 0.0288(15) 0.0075(12) -0.0066(12) -0.0130(13) N3 0.0326(16) 0.0325(15) 0.0314(15) 0.0048(12) -0.0129(13) -0.0145(13) N4 0.0275(15) 0.0366(16) 0.0338(16) 0.0048(12) -0.0078(12) -0.0188(13) N5 0.0289(15) 0.0348(16) 0.0287(15) 0.0045(12) -0.0062(12) -0.0109(12) N6 0.0294(15) 0.0381(16) 0.0314(15) 0.0035(13) -0.0123(12) -0.0159(13) N7 0.0402(18) 0.0338(16) 0.0372(17) 0.0107(14) -0.0092(14) -0.0141(14) N8 0.056(2) 0.0298(16) 0.0266(15) 0.0053(14) -0.0127(14) -0.0085(12) N9 0.0414(18) 0.0367(17) 0.0315(16) 0.0078(14) -0.0112(14) -0.0152(13) N10 0.0398(18) 0.0265(15) 0.0365(17) 0.0009(13) -0.0055(14) -0.0108(13) N11 0.0445(18) 0.0277(15) 0.0267(15) 0.0004(13) -0.0086(13) -0.0065(12) N12 0.0402(18) 0.0383(17) 0.0353(17) 0.0071(14) -0.0113(14) -0.0159(14) C1 0.038(2) 0.040(2) 0.042(2) 0.0047(16) -0.0117(17) -0.0261(17) C2 0.036(2) 0.0326(18) 0.040(2) 0.0066(15) -0.0074(16) -0.0197(16) C3 0.0360(19) 0.0379(19) 0.0296(18) 0.0091(16) -0.0067(15) -0.0136(15) C4 0.0347(19) 0.040(2) 0.0306(18) 0.0036(16) -0.0056(15) -0.0124(16) C5 0.043(2) 0.0384(19) 0.0317(18) 0.0076(16) -0.0185(16) -0.0164(16) C6 0.036(2) 0.038(2) 0.039(2) 0.0084(16) -0.0196(16) -0.0180(16) C7 0.0304(18) 0.041(2) 0.045(2) 0.0025(15) -0.0114(16) -0.0254(17) C8 0.0281(17) 0.0298(17) 0.0330(18) 0.0033(14) -0.0103(14) -0.0135(14) C9 0.0367(19) 0.0376(19) 0.0308(18) 0.0030(15) -0.0136(15) -0.0159(15) C10 0.038(2) 0.0333(18) 0.0297(18) 0.0069(15) -0.0072(15) -0.0136(15) C11 0.036(2) 0.0337(19) 0.0342(19) 0.0046(16) 0.0009(16) -0.0082(16) C12 0.0301(19) 0.035(2) 0.047(3) 0.0041(16) 0.0006(17) -0.0075(17) C13 0.0282(18) 0.0317(19) 0.055(3) 0.0020(15) -0.0106(17) -0.0105(17) C14 0.0313(19) 0.0266(17) 0.048(3) 0.0026(14) -0.0112(16) -0.0123(16) C15 0.0300(17) 0.0228(15) 0.0319(17) 0.0030(13) -0.0087(14) -0.0052(13) C16 0.0342(19) 0.0242(16) 0.0317(18) 0.0043(14) -0.0060(14) -0.0069(14) C17 0.0326(19) 0.043(2) 0.0314(18) 0.0129(16) -0.0078(15) -0.0155(16) C18 0.0312(18) 0.0282(17) 0.0317(18) 0.0017(14) -0.0085(14) -0.0093(14) C19 0.040(2) 0.040(2) 0.0302(18) 0.0008(17) -0.0037(16) -0.0098(16) C20 0.049(3) 0.038(2) 0.0304(19) -0.0012(18) -0.0098(17) -0.0057(16) C21 0.063(3) 0.038(3) 0.047(3) 0.002(2) -0.032(3) -0.0039(18) C22 0.055(3) 0.033(2) 0.064(3) 0.0069(19) -0.036(3) -0.004(2) C23 0.044(3) 0.032(2) 0.061(3) 0.0068(17) -0.022(2) -0.0053(19) C24 0.038(2) 0.033(2) 0.050(3) 0.0058(16) -0.0143(18) -0.0101(17) C25 0.039(2) 0.0269(17) 0.0371(19) 0.0016(15) -0.0135(16) -0.0057(15) C26 0.042(2) 0.0303(18) 0.0346(19) -0.0015(16) -0.0123(17) -0.0034(15) C27 0.044(3) 0.0349(19) 0.0363(19) 0.0065(16) -0.0193(17) -0.0155(16) C28 0.0250(16) 0.0363(19) 0.0343(18) 0.0055(14) -0.0113(14) -0.0155(15) C29 0.0350(19) 0.047(3) 0.0287(18) 0.0006(16) -0.0108(15) -0.0169(16) C30 0.035(2) 0.055(3) 0.035(2) -0.0036(18) -0.0084(16) -0.0224(18) C31 0.035(2) 0.052(3) 0.052(3) 0.0032(18) -0.0119(18) -0.032(2) C32 0.041(3) 0.045(3) 0.064(3) 0.0046(18) -0.014(2) -0.034(3) C33 0.043(3) 0.033(2) 0.055(3) 0.0074(17) -0.0141(19) -0.0174(18) C34 0.035(2) 0.039(2) 0.045(3) 0.0070(16) -0.0121(17) -0.0197(18) C35 0.0249(17) 0.0363(19) 0.0388(19) 0.0039(14) -0.0085(14) -0.0184(16) C36 0.0267(18) 0.047(3) 0.042(2) 0.0030(16) -0.0090(15) -0.0249(18) C37 0.051(3) 0.038(2) 0.042(3) 0.0166(18) -0.0101(19) -0.0145(18) C38 0.066(3) 0.0304(19) 0.035(2) 0.0161(18) -0.0138(19) -0.0124(16) C39 0.065(3) 0.0316(19) 0.0300(19) 0.0068(18) -0.0176(19) -0.0071(15) C40 0.054(3) 0.037(2) 0.0262(18) 0.0035(18) -0.0102(17) -0.0052(15) C41 0.045(3) 0.045(3) 0.038(2) 0.0127(18) -0.0184(18) -0.0178(18) C42 0.039(2) 0.047(3) 0.047(3) 0.0094(18) -0.0177(18) -0.0221(19) C43 0.042(3) 0.040(2) 0.041(3) 0.0052(17) -0.0059(17) -0.0160(18) C44 0.040(2) 0.0349(19) 0.0368(19) 0.0033(16) -0.0074(16) -0.0183(16) C45 0.045(3) 0.0332(19) 0.037(2) 0.0039(16) -0.0094(17) -0.0116(16) C46 0.053(3) 0.0308(19) 0.042(3) 0.0044(17) -0.0162(19) -0.0113(17) C47 0.063(3) 0.041(3) 0.044(3) -0.008(2) -0.010(3) -0.0118(19) C48 0.063(3) 0.051(3) 0.050(3) -0.012(3) -0.001(3) -0.016(3) C49 0.051(3) 0.062(3) 0.063(3) -0.012(3) 0.008(3) -0.027(3) C50 0.043(3) 0.049(3) 0.053(3) -0.0003(19) -0.005(2) -0.022(2) C51 0.043(3) 0.037(2) 0.038(2) -0.0017(17) -0.0045(17) -0.0198(17) C52 0.044(3) 0.036(2) 0.037(2) -0.0035(17) -0.0065(17) -0.0164(16) C53 0.071(3) 0.0299(19) 0.0307(19) -0.0058(19) -0.0163(19) -0.0042(15) C54 0.043(2) 0.0310(18) 0.0277(17) -0.0004(15) -0.0065(15) -0.0080(14) C55 0.041(2) 0.0300(18) 0.0307(18) 0.0019(15) -0.0079(16) -0.0064(15) C56 0.0348(19) 0.0369(19) 0.0301(18) 0.0022(16) -0.0083(15) -0.0038(15) C57 0.036(2) 0.054(3) 0.0308(19) -0.0007(18) -0.0067(16) -0.0171(17) C58 0.039(3) 0.056(3) 0.040(3) -0.0027(19) -0.0061(17) -0.026(2) C59 0.048(3) 0.039(2) 0.047(3) 0.0009(18) -0.0104(19) -0.0213(18) C60 0.044(3) 0.0331(19) 0.038(2) 0.0015(16) -0.0087(17) -0.0120(16) C61 0.0347(19) 0.0324(18) 0.0309(18) 0.0003(15) -0.0050(15) -0.0111(15) C62 0.0293(18) 0.040(2) 0.0303(18) 0.0011(15) -0.0042(14) -0.0132(15) C63 0.040(2) 0.043(2) 0.0342(19) 0.0086(17) -0.0104(16) -0.0189(17) C64 0.039(2) 0.0294(18) 0.0342(19) 0.0036(15) -0.0076(16) -0.0126(15) C65 0.045(3) 0.049(3) 0.042(3) 0.0081(19) -0.0181(19) -0.0192(19) C66 0.040(3) 0.045(3) 0.051(3) 0.0073(18) -0.0187(19) -0.0163(19) C67 0.042(3) 0.044(3) 0.055(3) 0.0055(19) -0.009(2) -0.015(2) C68 0.045(3) 0.047(3) 0.047(3) 0.005(2) 0.004(2) -0.012(2) C69 0.056(3) 0.041(3) 0.036(2) 0.0072(19) -0.0014(19) -0.0099(18) C70 0.049(3) 0.035(2) 0.0326(19) 0.0061(17) -0.0049(17) -0.0083(16) C71 0.038(2) 0.0286(17) 0.0356(19) 0.0013(15) -0.0061(16) -0.0099(15) C72 0.037(2) 0.0347(19) 0.041(2) 0.0024(16) -0.0079(17) -0.0107(17) C73 0.067(5) 0.215(11) 0.078(5) 0.036(6) -0.035(4) -0.074(6) #============================================================================== _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 Cd1 N1 2.359(4) yes . . Cd1 N2 2.366(4) yes . . Cd1 N3 2.392(3) yes . . Cd1 N4 2.284(3) yes . . Cd1 N5 2.290(3) yes . . Cd1 N6 2.316(4) yes . . Cd2 N7 2.402(4) yes . . Cd2 N8 2.379(4) yes . . Cd2 N9 2.354(4) yes . . Cd2 N10 2.275(3) yes . . Cd2 N11 2.288(4) yes . . Cd2 N12 2.305(4) yes . . Cl1 O1 1.416(5) yes . . Cl1 O2 1.427(4) yes . . Cl1 O3 1.439(6) yes . . Cl1 O4 1.418(4) yes . . Cl2 O5 1.429(5) yes . . Cl2 O6 1.428(5) yes . . Cl2 O7 1.417(6) yes . . Cl2 O8 1.408(4) yes . . Cl3 O9 1.412(6) yes . . Cl3 O10 1.381(8) yes . . Cl3 O11 1.358(8) yes . . Cl3 O12 1.308(11) yes . . Cl4 O13 1.238(7) yes . . Cl4 O14 1.360(8) yes . . Cl4 O15 1.354(8) yes . . Cl4 O16 1.447(10) yes . . Cl5 O17 1.399(10) yes . . Cl5 O18 1.290(17) yes . . Cl5 O19 1.44(3) yes . . Cl5 O20 0.80(2) yes . . Cl5 O21 1.367(19) yes . . O17 O20 1.73(3) yes . . O18 O20 1.47(4) yes . . O19 O20 0.93(5) yes . . O22 C73 1.401(10) yes . . N1 C1 1.483(6) yes . . N1 C6 1.473(5) yes . . N1 C7 1.472(5) yes . . N2 C2 1.480(6) yes . . N2 C3 1.483(5) yes . . N2 C17 1.469(6) yes . . N3 C4 1.488(5) yes . . N3 C5 1.486(6) yes . . N3 C27 1.465(6) yes . . N4 C8 1.323(6) yes . . N4 C9 1.369(6) yes . . N5 C18 1.317(5) yes . . N5 C19 1.376(6) yes . . N6 C28 1.322(5) yes . . N6 C29 1.368(6) yes . . N7 C37 1.476(6) yes . . N7 C42 1.482(7) yes . . N7 C43 1.465(5) yes . . N8 C38 1.472(6) yes . . N8 C39 1.488(5) yes . . N8 C53 1.464(7) yes . . N9 C40 1.489(5) yes . . N9 C41 1.489(6) yes . . N9 C63 1.480(6) yes . . N10 C44 1.303(5) yes . . N10 C45 1.370(5) yes . . N11 C54 1.329(5) yes . . N11 C55 1.365(5) yes . . N12 C64 1.332(6) yes . . N12 C65 1.362(7) yes . . C1 C2 1.535(6) yes . . C3 C4 1.528(6) yes . . C5 C6 1.518(5) yes . . C7 C8 1.522(7) yes . . C8 C15 1.425(5) yes . . C9 C10 1.359(6) yes . . C10 C16 1.407(7) yes . . C11 C12 1.366(7) yes . . C11 C16 1.425(6) yes . . C12 C13 1.413(8) yes . . C13 C14 1.382(6) yes . . C14 C15 1.414(7) yes . . C15 C16 1.419(7) yes . . C17 C18 1.516(6) yes . . C18 C25 1.433(6) yes . . C19 C20 1.351(7) yes . . C20 C26 1.416(6) yes . . C21 C22 1.347(7) yes . . C21 C26 1.428(7) yes . . C22 C23 1.409(8) yes . . C23 C24 1.363(7) yes . . C24 C25 1.413(6) yes . . C25 C26 1.407(6) yes . . C27 C28 1.504(7) yes . . C28 C35 1.427(6) yes . . C29 C30 1.363(7) yes . . C30 C36 1.406(6) yes . . C31 C32 1.361(6) yes . . C31 C36 1.421(7) yes . . C32 C33 1.399(9) yes . . C33 C34 1.371(7) yes . . C34 C35 1.419(5) yes . . C35 C36 1.413(7) yes . . C37 C38 1.514(8) yes . . C39 C40 1.521(7) yes . . C41 C42 1.529(5) yes . . C43 C44 1.525(6) yes . . C44 C51 1.429(5) yes . . C45 C46 1.354(5) yes . . C46 C52 1.413(6) yes . . C47 C48 1.353(8) yes . . C47 C52 1.412(6) yes . . C48 C49 1.389(8) yes . . C49 C50 1.370(6) yes . . C50 C51 1.407(6) yes . . C51 C52 1.402(6) yes . . C53 C54 1.529(6) yes . . C54 C61 1.415(7) yes . . C55 C56 1.360(7) yes . . C56 C62 1.413(6) yes . . C57 C58 1.354(7) yes . . C57 C62 1.414(7) yes . . C58 C59 1.402(6) yes . . C59 C60 1.355(8) yes . . C60 C61 1.431(6) yes . . C61 C62 1.403(5) yes . . C63 C64 1.506(7) yes . . C64 C71 1.422(6) yes . . C65 C66 1.359(7) yes . . C66 C72 1.423(7) yes . . C67 C68 1.364(8) yes . . C67 C72 1.411(7) yes . . C68 C69 1.393(8) yes . . C69 C70 1.364(7) yes . . C70 C71 1.420(7) yes . . C71 C72 1.415(7) yes . . C1 H1A 0.990 no . . C1 H1B 0.990 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 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 . . C38 H38A 0.990 no . . C38 H38B 0.990 no . . C39 H39A 0.990 no . . C39 H39B 0.990 no . . C40 H40A 0.990 no . . C40 H40B 0.990 no . . C41 H41A 0.990 no . . C41 H41B 0.990 no . . C42 H42A 0.990 no . . C42 H42B 0.990 no . . C43 H43A 0.990 no . . C43 H43B 0.990 no . . C45 H45 0.950 no . . C46 H46 0.950 no . . C47 H47 0.950 no . . C48 H48 0.950 no . . C49 H49 0.950 no . . C50 H50 0.950 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 . . 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 N2 77.38(12) yes . . . N1 Cd1 N3 75.71(11) yes . . . N1 Cd1 N4 73.70(13) yes . . . N1 Cd1 N5 122.12(12) yes . . . N1 Cd1 N6 137.89(11) yes . . . N2 Cd1 N3 76.09(11) yes . . . N2 Cd1 N4 142.23(12) yes . . . N2 Cd1 N5 73.39(12) yes . . . N2 Cd1 N6 119.46(11) yes . . . N3 Cd1 N4 118.48(11) yes . . . N3 Cd1 N5 139.08(10) yes . . . N3 Cd1 N6 72.39(12) yes . . . N4 Cd1 N5 102.31(11) yes . . . N4 Cd1 N6 98.30(12) yes . . . N5 Cd1 N6 99.99(12) yes . . . N7 Cd2 N8 74.54(12) yes . . . N7 Cd2 N9 76.06(12) yes . . . N7 Cd2 N10 72.79(11) yes . . . N7 Cd2 N11 115.72(13) yes . . . N7 Cd2 N12 143.00(15) yes . . . N8 Cd2 N9 76.07(13) yes . . . N8 Cd2 N10 138.60(12) yes . . . N8 Cd2 N11 73.48(12) yes . . . N8 Cd2 N12 116.82(11) yes . . . N9 Cd2 N10 118.84(14) yes . . . N9 Cd2 N11 142.24(11) yes . . . N9 Cd2 N12 73.43(13) yes . . . N10 Cd2 N11 98.81(13) yes . . . N10 Cd2 N12 104.57(12) yes . . . N11 Cd2 N12 101.23(14) yes . . . O1 Cl1 O2 107.7(3) yes . . . O1 Cl1 O3 107.7(4) yes . . . O1 Cl1 O4 113.1(3) yes . . . O2 Cl1 O3 109.9(3) yes . . . O2 Cl1 O4 109.8(3) yes . . . O3 Cl1 O4 108.5(3) yes . . . O5 Cl2 O6 108.5(3) yes . . . O5 Cl2 O7 109.5(3) yes . . . O5 Cl2 O8 111.1(3) yes . . . O6 Cl2 O7 107.4(4) yes . . . O6 Cl2 O8 110.3(4) yes . . . O7 Cl2 O8 109.9(4) yes . . . O9 Cl3 O10 112.1(4) yes . . . O9 Cl3 O11 105.2(6) yes . . . O9 Cl3 O12 113.7(6) yes . . . O10 Cl3 O11 106.2(8) yes . . . O10 Cl3 O12 112.8(6) yes . . . O11 Cl3 O12 106.1(9) yes . . . O13 Cl4 O14 110.7(7) yes . . . O13 Cl4 O15 110.1(6) yes . . . O13 Cl4 O16 109.9(5) yes . . . O14 Cl4 O15 104.6(6) yes . . . O14 Cl4 O16 109.7(7) yes . . . O15 Cl4 O16 111.7(6) yes . . . O17 Cl5 O18 112.7(10) yes . . . O17 Cl5 O19 107.1(11) yes . . . O17 Cl5 O20 100.6(16) yes . . . O17 Cl5 O21 109.6(11) yes . . . O18 Cl5 O19 114.8(13) yes . . . O18 Cl5 O20 86(3) yes . . . O18 Cl5 O21 116.2(13) yes . . . O19 Cl5 O20 37(3) yes . . . O19 Cl5 O21 94.8(17) yes . . . O20 Cl5 O21 130(3) yes . . . Cl5 O17 O20 26.9(6) yes . . . Cl5 O18 O20 32.9(13) yes . . . Cl5 O19 O20 30.8(19) yes . . . Cl5 O20 O17 52.5(14) yes . . . Cl5 O20 O18 61(2) yes . . . Cl5 O20 O19 113(5) yes . . . O17 O20 O18 88.4(13) yes . . . O17 O20 O19 115(4) yes . . . O18 O20 O19 146(3) yes . . . Cd1 N1 C1 109.2(3) yes . . . Cd1 N1 C6 103.7(3) yes . . . Cd1 N1 C7 108.8(3) yes . . . C1 N1 C6 113.3(4) yes . . . C1 N1 C7 111.8(3) yes . . . C6 N1 C7 109.7(3) yes . . . Cd1 N2 C2 100.1(3) yes . . . Cd1 N2 C3 111.1(3) yes . . . Cd1 N2 C17 109.3(3) yes . . . C2 N2 C3 112.8(4) yes . . . C2 N2 C17 111.8(3) yes . . . C3 N2 C17 111.2(3) yes . . . Cd1 N3 C4 101.3(2) yes . . . Cd1 N3 C5 110.05(19) yes . . . Cd1 N3 C27 109.9(3) yes . . . C4 N3 C5 112.2(4) yes . . . C4 N3 C27 111.1(3) yes . . . C5 N3 C27 111.8(3) yes . . . Cd1 N4 C8 117.6(3) yes . . . Cd1 N4 C9 122.2(3) yes . . . C8 N4 C9 120.0(4) yes . . . Cd1 N5 C18 116.2(3) yes . . . Cd1 N5 C19 122.4(3) yes . . . C18 N5 C19 119.5(4) yes . . . Cd1 N6 C28 117.0(3) yes . . . Cd1 N6 C29 122.6(3) yes . . . C28 N6 C29 119.2(4) yes . . . Cd2 N7 C37 111.5(3) yes . . . Cd2 N7 C42 100.7(3) yes . . . Cd2 N7 C43 108.7(3) yes . . . C37 N7 C42 113.4(4) yes . . . C37 N7 C43 111.6(4) yes . . . C42 N7 C43 110.4(4) yes . . . Cd2 N8 C38 103.6(2) yes . . . Cd2 N8 C39 110.3(3) yes . . . Cd2 N8 C53 107.3(3) yes . . . C38 N8 C39 112.9(4) yes . . . C38 N8 C53 110.8(4) yes . . . C39 N8 C53 111.4(3) yes . . . Cd2 N9 C40 102.7(3) yes . . . Cd2 N9 C41 111.0(3) yes . . . Cd2 N9 C63 107.6(3) yes . . . C40 N9 C41 112.8(4) yes . . . C40 N9 C63 110.3(3) yes . . . C41 N9 C63 112.0(4) yes . . . Cd2 N10 C44 117.9(3) yes . . . Cd2 N10 C45 121.2(3) yes . . . C44 N10 C45 119.9(3) yes . . . Cd2 N11 C54 117.4(3) yes . . . Cd2 N11 C55 123.1(3) yes . . . C54 N11 C55 119.0(4) yes . . . Cd2 N12 C64 116.7(3) yes . . . Cd2 N12 C65 123.6(3) yes . . . C64 N12 C65 119.5(4) yes . . . N1 C1 C2 112.8(4) yes . . . N2 C2 C1 113.8(3) yes . . . N2 C3 C4 111.3(4) yes . . . N3 C4 C3 113.1(3) yes . . . N3 C5 C6 112.4(3) yes . . . N1 C6 C5 112.9(4) yes . . . N1 C7 C8 112.9(4) yes . . . N4 C8 C7 116.9(4) yes . . . N4 C8 C15 121.8(4) yes . . . C7 C8 C15 121.2(4) yes . . . N4 C9 C10 122.5(4) yes . . . C9 C10 C16 119.0(5) yes . . . C12 C11 C16 120.5(5) yes . . . C11 C12 C13 120.2(4) yes . . . C12 C13 C14 120.8(5) yes . . . C13 C14 C15 120.0(5) yes . . . C8 C15 C14 123.3(4) yes . . . C8 C15 C16 117.4(4) yes . . . C14 C15 C16 119.3(4) yes . . . C10 C16 C11 121.6(4) yes . . . C10 C16 C15 119.2(4) yes . . . C11 C16 C15 119.2(4) yes . . . N2 C17 C18 115.6(4) yes . . . N5 C18 C17 118.3(4) yes . . . N5 C18 C25 122.1(4) yes . . . C17 C18 C25 119.5(4) yes . . . N5 C19 C20 122.3(4) yes . . . C19 C20 C26 119.8(4) yes . . . C22 C21 C26 120.0(5) yes . . . C21 C22 C23 121.0(5) yes . . . C22 C23 C24 120.4(5) yes . . . C23 C24 C25 120.1(5) yes . . . C18 C25 C24 122.8(4) yes . . . C18 C25 C26 117.7(4) yes . . . C24 C25 C26 119.4(4) yes . . . C20 C26 C21 122.5(5) yes . . . C20 C26 C25 118.4(4) yes . . . C21 C26 C25 119.0(4) yes . . . N3 C27 C28 115.5(3) yes . . . N6 C28 C27 118.7(4) yes . . . N6 C28 C35 122.2(4) yes . . . C27 C28 C35 119.1(3) yes . . . N6 C29 C30 122.6(4) yes . . . C29 C30 C36 119.9(5) yes . . . C32 C31 C36 120.0(5) yes . . . C31 C32 C33 121.0(5) yes . . . C32 C33 C34 121.1(4) yes . . . C33 C34 C35 119.2(5) yes . . . C28 C35 C34 122.0(5) yes . . . C28 C35 C36 118.1(4) yes . . . C34 C35 C36 119.8(4) yes . . . C30 C36 C31 123.1(5) yes . . . C30 C36 C35 118.0(5) yes . . . C31 C36 C35 118.9(4) yes . . . N7 C37 C38 111.5(4) yes . . . N8 C38 C37 113.3(4) yes . . . N8 C39 C40 112.6(4) yes . . . N9 C40 C39 113.3(3) yes . . . N9 C41 C42 112.1(4) yes . . . N7 C42 C41 113.3(4) yes . . . N7 C43 C44 114.2(4) yes . . . N10 C44 C43 118.9(3) yes . . . N10 C44 C51 121.9(4) yes . . . C43 C44 C51 119.1(4) yes . . . N10 C45 C46 122.2(4) yes . . . C45 C46 C52 119.7(4) yes . . . C48 C47 C52 120.8(5) yes . . . C47 C48 C49 120.0(4) yes . . . C48 C49 C50 120.6(5) yes . . . C49 C50 C51 120.7(5) yes . . . C44 C51 C50 123.3(4) yes . . . C44 C51 C52 118.3(4) yes . . . C50 C51 C52 118.4(4) yes . . . C46 C52 C47 122.6(4) yes . . . C46 C52 C51 117.9(4) yes . . . C47 C52 C51 119.5(4) yes . . . N8 C53 C54 112.9(4) yes . . . N11 C54 C53 116.4(4) yes . . . N11 C54 C61 122.1(4) yes . . . C53 C54 C61 121.4(4) yes . . . N11 C55 C56 123.0(4) yes . . . C55 C56 C62 118.9(4) yes . . . C58 C57 C62 120.1(4) yes . . . C57 C58 C59 120.9(5) yes . . . C58 C59 C60 120.7(5) yes . . . C59 C60 C61 119.9(4) yes . . . C54 C61 C60 122.9(4) yes . . . C54 C61 C62 118.2(4) yes . . . C60 C61 C62 118.8(5) yes . . . C56 C62 C57 121.7(4) yes . . . C56 C62 C61 118.7(5) yes . . . C57 C62 C61 119.5(4) yes . . . N9 C63 C64 112.8(4) yes . . . N12 C64 C63 116.6(4) yes . . . N12 C64 C71 121.9(4) yes . . . C63 C64 C71 121.4(4) yes . . . N12 C65 C66 123.1(5) yes . . . C65 C66 C72 119.2(5) yes . . . C68 C67 C72 120.1(5) yes . . . C67 C68 C69 120.8(5) yes . . . C68 C69 C70 120.6(5) yes . . . C69 C70 C71 120.6(5) yes . . . C64 C71 C70 123.4(4) yes . . . C64 C71 C72 118.2(4) yes . . . C70 C71 C72 118.4(4) yes . . . C66 C72 C67 122.3(5) yes . . . C66 C72 C71 118.2(4) yes . . . C67 C72 C71 119.6(5) yes . . . N1 C1 H1A 109.020 no . . . N1 C1 H1B 109.022 no . . . C2 C1 H1A 109.024 no . . . C2 C1 H1B 109.020 no . . . H1A C1 H1B 107.792 no . . . N2 C2 H2A 108.794 no . . . N2 C2 H2B 108.805 no . . . C1 C2 H2A 108.800 no . . . C1 C2 H2B 108.798 no . . . H2A C2 H2B 107.683 no . . . N2 C3 H3A 109.388 no . . . N2 C3 H3B 109.378 no . . . C4 C3 H3A 109.376 no . . . C4 C3 H3B 109.380 no . . . H3A C3 H3B 108.005 no . . . N3 C4 H4A 108.956 no . . . N3 C4 H4B 108.958 no . . . C3 C4 H4A 108.956 no . . . C3 C4 H4B 108.951 no . . . H4A C4 H4B 107.764 no . . . N3 C5 H5A 109.124 no . . . N3 C5 H5B 109.119 no . . . C6 C5 H5A 109.121 no . . . C6 C5 H5B 109.131 no . . . H5A C5 H5B 107.865 no . . . N1 C6 H6A 108.999 no . . . N1 C6 H6B 109.006 no . . . C5 C6 H6A 109.000 no . . . C5 C6 H6B 109.009 no . . . H6A C6 H6B 107.787 no . . . N1 C7 H7A 108.999 no . . . N1 C7 H7B 109.005 no . . . C8 C7 H7A 108.993 no . . . C8 C7 H7B 108.991 no . . . H7A C7 H7B 107.795 no . . . N4 C9 H9 118.736 no . . . C10 C9 H9 118.750 no . . . C9 C10 H10 120.500 no . . . C16 C10 H10 120.495 no . . . C12 C11 H11 119.737 no . . . C16 C11 H11 119.749 no . . . C11 C12 H12 119.911 no . . . C13 C12 H12 119.921 no . . . C12 C13 H13 119.622 no . . . C14 C13 H13 119.614 no . . . C13 C14 H14 119.996 no . . . C15 C14 H14 120.015 no . . . N2 C17 H17A 108.374 no . . . N2 C17 H17B 108.372 no . . . C18 C17 H17A 108.370 no . . . C18 C17 H17B 108.360 no . . . H17A C17 H17B 107.445 no . . . N5 C19 H19 118.871 no . . . C20 C19 H19 118.875 no . . . C19 C20 H20 120.108 no . . . C26 C20 H20 120.108 no . . . C22 C21 H21 119.989 no . . . C26 C21 H21 119.988 no . . . C21 C22 H22 119.519 no . . . C23 C22 H22 119.503 no . . . C22 C23 H23 119.785 no . . . C24 C23 H23 119.777 no . . . C23 C24 H24 119.949 no . . . C25 C24 H24 119.945 no . . . N3 C27 H27A 108.410 no . . . N3 C27 H27B 108.414 no . . . C28 C27 H27A 108.414 no . . . C28 C27 H27B 108.407 no . . . H27A C27 H27B 107.455 no . . . N6 C29 H29 118.716 no . . . C30 C29 H29 118.729 no . . . C29 C30 H30 120.035 no . . . C36 C30 H30 120.045 no . . . C32 C31 H31 120.019 no . . . C36 C31 H31 120.007 no . . . C31 C32 H32 119.510 no . . . C33 C32 H32 119.519 no . . . C32 C33 H33 119.431 no . . . C34 C33 H33 119.467 no . . . C33 C34 H34 120.414 no . . . C35 C34 H34 120.424 no . . . N7 C37 H37A 109.312 no . . . N7 C37 H37B 109.316 no . . . C38 C37 H37A 109.321 no . . . C38 C37 H37B 109.317 no . . . H37A C37 H37B 107.964 no . . . N8 C38 H38A 108.909 no . . . N8 C38 H38B 108.907 no . . . C37 C38 H38A 108.914 no . . . C37 C38 H38B 108.910 no . . . H38A C38 H38B 107.735 no . . . N8 C39 H39A 109.063 no . . . N8 C39 H39B 109.061 no . . . C40 C39 H39A 109.063 no . . . C40 C39 H39B 109.073 no . . . H39A C39 H39B 107.820 no . . . N9 C40 H40A 108.903 no . . . N9 C40 H40B 108.907 no . . . C39 C40 H40A 108.909 no . . . C39 C40 H40B 108.908 no . . . H40A C40 H40B 107.727 no . . . N9 C41 H41A 109.186 no . . . N9 C41 H41B 109.195 no . . . C42 C41 H41A 109.191 no . . . C42 C41 H41B 109.191 no . . . H41A C41 H41B 107.897 no . . . N7 C42 H42A 108.931 no . . . N7 C42 H42B 108.921 no . . . C41 C42 H42A 108.922 no . . . C41 C42 H42B 108.923 no . . . H42A C42 H42B 107.750 no . . . N7 C43 H43A 108.707 no . . . N7 C43 H43B 108.707 no . . . C44 C43 H43A 108.703 no . . . C44 C43 H43B 108.704 no . . . H43A C43 H43B 107.620 no . . . N10 C45 H45 118.905 no . . . C46 C45 H45 118.897 no . . . C45 C46 H46 120.128 no . . . C52 C46 H46 120.124 no . . . C48 C47 H47 119.607 no . . . C52 C47 H47 119.601 no . . . C47 C48 H48 119.983 no . . . C49 C48 H48 119.972 no . . . C48 C49 H49 119.670 no . . . C50 C49 H49 119.684 no . . . C49 C50 H50 119.670 no . . . C51 C50 H50 119.675 no . . . N8 C53 H53A 109.018 no . . . N8 C53 H53B 109.016 no . . . C54 C53 H53A 109.009 no . . . C54 C53 H53B 109.012 no . . . H53A C53 H53B 107.786 no . . . N11 C55 H55 118.480 no . . . C56 C55 H55 118.487 no . . . C55 C56 H56 120.567 no . . . C62 C56 H56 120.559 no . . . C58 C57 H57 119.962 no . . . C62 C57 H57 119.957 no . . . C57 C58 H58 119.530 no . . . C59 C58 H58 119.529 no . . . C58 C59 H59 119.625 no . . . C60 C59 H59 119.641 no . . . C59 C60 H60 120.068 no . . . C61 C60 H60 120.070 no . . . N9 C63 H63A 109.037 no . . . N9 C63 H63B 109.039 no . . . C64 C63 H63A 109.032 no . . . C64 C63 H63B 109.034 no . . . H63A C63 H63B 107.812 no . . . N12 C65 H65 118.460 no . . . C66 C65 H65 118.483 no . . . C65 C66 H66 120.416 no . . . C72 C66 H66 120.413 no . . . C68 C67 H67 119.930 no . . . C72 C67 H67 119.931 no . . . C67 C68 H68 119.587 no . . . C69 C68 H68 119.595 no . . . C68 C69 H69 119.716 no . . . C70 C69 H69 119.712 no . . . C69 C70 H70 119.727 no . . . C71 C70 H70 119.723 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 N2 C2 -34.16(14) no . . . . N1 Cd1 N2 C3 85.2(2) no . . . . N1 Cd1 N2 C17 -151.66(17) no . . . . N2 Cd1 N1 C1 11.21(13) no . . . . N2 Cd1 N1 C6 -109.82(16) no . . . . N2 Cd1 N1 C7 133.44(18) no . . . . N1 Cd1 N3 C4 -112.1(2) no . . . . N1 Cd1 N3 C5 6.75(17) no . . . . N1 Cd1 N3 C27 130.36(19) no . . . . N3 Cd1 N1 C1 89.84(15) no . . . . N3 Cd1 N1 C6 -31.19(15) no . . . . N3 Cd1 N1 C7 -147.94(19) no . . . . N1 Cd1 N4 C8 6.68(17) no . . . . N1 Cd1 N4 C9 -169.0(3) no . . . . N4 Cd1 N1 C1 -144.21(16) no . . . . N4 Cd1 N1 C6 94.76(17) no . . . . N4 Cd1 N1 C7 -21.99(16) no . . . . N1 Cd1 N5 C18 84.7(3) no . . . . N1 Cd1 N5 C19 -111.0(3) no . . . . N5 Cd1 N1 C1 -49.69(18) no . . . . N5 Cd1 N1 C6 -170.72(14) no . . . . N5 Cd1 N1 C7 72.5(2) no . . . . N1 Cd1 N6 C28 -23.9(3) no . . . . N1 Cd1 N6 C29 143.11(18) no . . . . N6 Cd1 N1 C1 131.48(16) no . . . . N6 Cd1 N1 C6 10.5(3) no . . . . N6 Cd1 N1 C7 -106.30(18) no . . . . N2 Cd1 N3 C4 -31.81(18) no . . . . N2 Cd1 N3 C5 87.0(2) no . . . . N2 Cd1 N3 C27 -149.4(2) no . . . . N3 Cd1 N2 C2 -112.32(17) no . . . . N3 Cd1 N2 C3 7.07(19) no . . . . N3 Cd1 N2 C17 130.18(18) no . . . . N2 Cd1 N4 C8 -34.8(3) no . . . . N2 Cd1 N4 C9 149.50(18) no . . . . N4 Cd1 N2 C2 6.5(3) no . . . . N4 Cd1 N2 C3 125.91(18) no . . . . N4 Cd1 N2 C17 -111.0(2) no . . . . N2 Cd1 N5 C18 21.8(2) no . . . . N2 Cd1 N5 C19 -173.9(3) no . . . . N5 Cd1 N2 C2 95.28(15) no . . . . N5 Cd1 N2 C3 -145.3(3) no . . . . N5 Cd1 N2 C17 -22.22(15) no . . . . N2 Cd1 N6 C28 80.6(3) no . . . . N2 Cd1 N6 C29 -112.4(2) no . . . . N6 Cd1 N2 C2 -172.46(13) no . . . . N6 Cd1 N2 C3 -53.1(3) no . . . . N6 Cd1 N2 C17 70.04(17) no . . . . N3 Cd1 N4 C8 69.9(3) no . . . . N3 Cd1 N4 C9 -105.8(2) no . . . . N4 Cd1 N3 C4 -174.19(17) no . . . . N4 Cd1 N3 C5 -55.4(3) no . . . . N4 Cd1 N3 C27 68.2(3) no . . . . N3 Cd1 N5 C18 -21.5(4) no . . . . N3 Cd1 N5 C19 142.7(2) no . . . . N5 Cd1 N3 C4 10.9(3) no . . . . N5 Cd1 N3 C5 129.69(19) no . . . . N5 Cd1 N3 C27 -106.7(3) no . . . . N3 Cd1 N6 C28 18.59(18) no . . . . N3 Cd1 N6 C29 -174.4(3) no . . . . N6 Cd1 N3 C4 95.79(19) no . . . . N6 Cd1 N3 C5 -145.4(2) no . . . . N6 Cd1 N3 C27 -21.77(16) no . . . . N4 Cd1 N5 C18 163.0(3) no . . . . N4 Cd1 N5 C19 -32.7(3) no . . . . N5 Cd1 N4 C8 -113.5(2) no . . . . N5 Cd1 N4 C9 70.8(3) no . . . . N4 Cd1 N6 C28 -98.7(2) no . . . . N4 Cd1 N6 C29 68.3(3) no . . . . N6 Cd1 N4 C8 144.28(19) no . . . . N6 Cd1 N4 C9 -31.4(2) no . . . . N5 Cd1 N6 C28 157.10(19) no . . . . N5 Cd1 N6 C29 -35.9(3) no . . . . N6 Cd1 N5 C18 -96.1(3) no . . . . N6 Cd1 N5 C19 68.2(3) no . . . . N7 Cd2 N8 C38 -31.58(19) no . . . . N7 Cd2 N8 C39 89.5(3) no . . . . N7 Cd2 N8 C53 -148.89(19) no . . . . N8 Cd2 N7 C37 7.49(18) no . . . . N8 Cd2 N7 C42 -113.06(16) no . . . . N8 Cd2 N7 C43 131.0(3) no . . . . N7 Cd2 N9 C40 -110.21(19) no . . . . N7 Cd2 N9 C41 10.56(18) no . . . . N7 Cd2 N9 C63 133.4(2) no . . . . N9 Cd2 N7 C37 86.6(2) no . . . . N9 Cd2 N7 C42 -33.93(14) no . . . . N9 Cd2 N7 C43 -149.9(3) no . . . . N7 Cd2 N10 C44 18.2(3) no . . . . N7 Cd2 N10 C45 -173.2(3) no . . . . N10 Cd2 N7 C37 -146.7(3) no . . . . N10 Cd2 N7 C42 92.73(17) no . . . . N10 Cd2 N7 C43 -23.2(2) no . . . . N7 Cd2 N11 C54 72.4(2) no . . . . N7 Cd2 N11 C55 -99.3(3) no . . . . N11 Cd2 N7 C37 -55.1(2) no . . . . N11 Cd2 N7 C42 -175.62(12) no . . . . N11 Cd2 N7 C43 68.4(3) no . . . . N7 Cd2 N12 C64 -26.6(4) no . . . . N7 Cd2 N12 C65 159.57(18) no . . . . N12 Cd2 N7 C37 121.8(3) no . . . . N12 Cd2 N7 C42 1.2(3) no . . . . N12 Cd2 N7 C43 -114.8(3) no . . . . N8 Cd2 N9 C40 -33.00(17) no . . . . N8 Cd2 N9 C41 87.8(2) no . . . . N8 Cd2 N9 C63 -149.4(2) no . . . . N9 Cd2 N8 C38 -110.7(2) no . . . . N9 Cd2 N8 C39 10.42(19) no . . . . N9 Cd2 N8 C53 132.00(19) no . . . . N8 Cd2 N10 C44 -21.1(4) no . . . . N8 Cd2 N10 C45 147.4(3) no . . . . N10 Cd2 N8 C38 7.4(4) no . . . . N10 Cd2 N8 C39 128.5(2) no . . . . N10 Cd2 N8 C53 -110.0(3) no . . . . N8 Cd2 N11 C54 9.24(19) no . . . . N8 Cd2 N11 C55 -162.5(3) no . . . . N11 Cd2 N8 C38 91.9(2) no . . . . N11 Cd2 N8 C39 -147.0(3) no . . . . N11 Cd2 N8 C53 -25.40(16) no . . . . N8 Cd2 N12 C64 73.5(3) no . . . . N8 Cd2 N12 C65 -100.4(3) no . . . . N12 Cd2 N8 C38 -173.64(18) no . . . . N12 Cd2 N8 C39 -52.5(3) no . . . . N12 Cd2 N8 C53 69.0(2) no . . . . N9 Cd2 N10 C44 80.9(3) no . . . . N9 Cd2 N10 C45 -110.5(3) no . . . . N10 Cd2 N9 C40 -171.22(15) no . . . . N10 Cd2 N9 C41 -50.5(3) no . . . . N10 Cd2 N9 C63 72.4(2) no . . . . N9 Cd2 N11 C54 -28.3(4) no . . . . N9 Cd2 N11 C55 159.98(18) no . . . . N11 Cd2 N9 C40 4.0(3) no . . . . N11 Cd2 N9 C41 124.8(2) no . . . . N11 Cd2 N9 C63 -112.4(3) no . . . . N9 Cd2 N12 C64 9.0(2) no . . . . N9 Cd2 N12 C65 -164.8(3) no . . . . N12 Cd2 N9 C40 90.97(18) no . . . . N12 Cd2 N9 C41 -148.3(3) no . . . . N12 Cd2 N9 C63 -25.42(17) no . . . . N10 Cd2 N11 C54 147.5(2) no . . . . N10 Cd2 N11 C55 -24.3(3) no . . . . N11 Cd2 N10 C44 -96.1(3) no . . . . N11 Cd2 N10 C45 72.5(3) no . . . . N10 Cd2 N12 C64 -107.2(3) no . . . . N10 Cd2 N12 C65 78.9(3) no . . . . N12 Cd2 N10 C44 159.8(3) no . . . . N12 Cd2 N10 C45 -31.6(3) no . . . . N11 Cd2 N12 C64 150.5(2) no . . . . N11 Cd2 N12 C65 -23.4(3) no . . . . N12 Cd2 N11 C54 -105.7(2) no . . . . N12 Cd2 N11 C55 82.6(3) no . . . . O17 Cl5 O18 O20 99.7(6) no . . . . O18 Cl5 O17 O20 -89.9(9) no . . . . O17 Cl5 O19 O20 -84.7(15) no . . . . O19 Cl5 O17 O20 37.2(9) no . . . . O17 Cl5 O20 O17 -0.0(5) no . . . . O17 Cl5 O20 O18 -112.3(8) no . . . . O17 Cl5 O20 O19 105(3) no . . . . O20 Cl5 O17 O20 -0(3) no . . . . O21 Cl5 O17 O20 139.0(17) no . . . . O18 Cl5 O19 O20 41.2(18) no . . . . O19 Cl5 O18 O20 -23.3(11) no . . . . O18 Cl5 O20 O17 112.3(10) no . . . . O18 Cl5 O20 O18 0.0(8) no . . . . O18 Cl5 O20 O19 -143(3) no . . . . O20 Cl5 O18 O20 0.0(14) no . . . . O21 Cl5 O18 O20 -132.6(16) no . . . . O19 Cl5 O20 O17 -105(3) no . . . . O19 Cl5 O20 O18 143(3) no . . . . O19 Cl5 O20 O19 -0.0(16) no . . . . O20 Cl5 O19 O20 -0(3) no . . . . O21 Cl5 O19 O20 163.1(16) no . . . . O21 Cl5 O20 O17 -127(3) no . . . . O21 Cl5 O20 O18 121(3) no . . . . O21 Cl5 O20 O19 -22(5) no . . . . Cl5 O17 O20 Cl5 -0.0(4) no . . . . Cl5 O17 O20 O18 54.2(19) no . . . . Cl5 O17 O20 O19 -100(4) no . . . . Cl5 O18 O20 Cl5 -0.0(3) no . . . . Cl5 O18 O20 O17 -47.3(11) no . . . . Cl5 O18 O20 O19 88(6) no . . . . Cl5 O19 O20 Cl5 -0.0(3) no . . . . Cl5 O19 O20 O17 58(3) no . . . . Cl5 O19 O20 O18 -72(4) no . . . . Cd1 N1 C1 C2 14.5(3) no . . . . Cd1 N1 C6 C5 54.5(4) no . . . . Cd1 N1 C7 C8 34.4(3) no . . . . C1 N1 C6 C5 -63.7(5) no . . . . C6 N1 C1 C2 129.5(3) no . . . . C1 N1 C7 C8 155.1(3) no . . . . C7 N1 C1 C2 -105.9(4) no . . . . C6 N1 C7 C8 -78.4(4) no . . . . C7 N1 C6 C5 170.6(4) no . . . . Cd1 N2 C2 C1 56.1(3) no . . . . Cd1 N2 C3 C4 19.7(4) no . . . . Cd1 N2 C17 C18 22.1(4) no . . . . C2 N2 C3 C4 131.2(3) no . . . . C3 N2 C2 C1 -62.0(4) no . . . . C2 N2 C17 C18 -87.7(4) no . . . . C17 N2 C2 C1 171.7(3) no . . . . C3 N2 C17 C18 145.2(4) no . . . . C17 N2 C3 C4 -102.3(4) no . . . . Cd1 N3 C4 C3 56.0(4) no . . . . Cd1 N3 C5 C6 19.3(4) no . . . . Cd1 N3 C27 C28 24.2(4) no . . . . C4 N3 C5 C6 131.2(3) no . . . . C5 N3 C4 C3 -61.3(4) no . . . . C4 N3 C27 C28 -87.1(4) no . . . . C27 N3 C4 C3 172.7(3) no . . . . C5 N3 C27 C28 146.8(3) no . . . . C27 N3 C5 C6 -103.2(3) no . . . . Cd1 N4 C8 C7 10.4(4) no . . . . Cd1 N4 C8 C15 -173.64(18) no . . . . Cd1 N4 C9 C10 176.19(19) no . . . . C8 N4 C9 C10 0.6(5) no . . . . C9 N4 C8 C7 -173.9(3) no . . . . C9 N4 C8 C15 2.1(5) no . . . . Cd1 N5 C18 C17 -17.1(5) no . . . . Cd1 N5 C18 C25 158.7(3) no . . . . Cd1 N5 C19 C20 -159.3(3) no . . . . C18 N5 C19 C20 4.5(6) no . . . . C19 N5 C18 C17 178.1(3) no . . . . C19 N5 C18 C25 -6.1(6) no . . . . Cd1 N6 C28 C27 -11.8(4) no . . . . Cd1 N6 C28 C35 165.3(2) no . . . . Cd1 N6 C29 C30 -166.2(2) no . . . . C28 N6 C29 C30 0.5(5) no . . . . C29 N6 C28 C27 -179.3(3) no . . . . C29 N6 C28 C35 -2.1(5) no . . . . Cd2 N7 C37 C38 18.3(4) no . . . . Cd2 N7 C42 C41 56.3(3) no . . . . Cd2 N7 C43 C44 26.9(5) no . . . . C37 N7 C42 C41 -62.9(4) no . . . . C42 N7 C37 C38 131.1(4) no . . . . C37 N7 C43 C44 150.3(4) no . . . . C43 N7 C37 C38 -103.5(4) no . . . . C42 N7 C43 C44 -82.7(5) no . . . . C43 N7 C42 C41 171.1(3) no . . . . Cd2 N8 C38 C37 55.2(3) no . . . . Cd2 N8 C39 C40 14.9(5) no . . . . Cd2 N8 C53 C54 38.6(4) no . . . . C38 N8 C39 C40 130.3(4) no . . . . C39 N8 C38 C37 -64.1(4) no . . . . C38 N8 C53 C54 -73.9(4) no . . . . C53 N8 C38 C37 170.1(3) no . . . . C39 N8 C53 C54 159.5(3) no . . . . C53 N8 C39 C40 -104.3(4) no . . . . Cd2 N9 C40 C39 54.7(4) no . . . . Cd2 N9 C41 C42 15.4(4) no . . . . Cd2 N9 C63 C64 39.4(3) no . . . . C40 N9 C41 C42 130.1(4) no . . . . C41 N9 C40 C39 -64.8(5) no . . . . C40 N9 C63 C64 -71.9(4) no . . . . C63 N9 C40 C39 169.1(4) no . . . . C41 N9 C63 C64 161.6(3) no . . . . C63 N9 C41 C42 -104.8(4) no . . . . Cd2 N10 C44 C43 -9.5(6) no . . . . Cd2 N10 C44 C51 167.5(3) no . . . . Cd2 N10 C45 C46 -166.4(3) no . . . . C44 N10 C45 C46 1.9(7) no . . . . C45 N10 C44 C43 -178.2(4) no . . . . C45 N10 C44 C51 -1.3(7) no . . . . Cd2 N11 C54 C53 9.1(4) no . . . . Cd2 N11 C54 C61 -172.8(3) no . . . . Cd2 N11 C55 C56 172.4(3) no . . . . C54 N11 C55 C56 0.8(6) no . . . . C55 N11 C54 C53 -178.8(3) no . . . . C55 N11 C54 C61 -0.7(6) no . . . . Cd2 N12 C64 C63 10.0(4) no . . . . Cd2 N12 C64 C71 -173.6(3) no . . . . Cd2 N12 C65 C66 174.1(3) no . . . . C64 N12 C65 C66 0.5(6) no . . . . C65 N12 C64 C63 -175.9(4) no . . . . C65 N12 C64 C71 0.5(6) no . . . . N1 C1 C2 N2 -51.4(4) no . . . . N2 C3 C4 N3 -54.3(5) no . . . . N3 C5 C6 N1 -52.2(5) no . . . . N1 C7 C8 N4 -31.4(4) no . . . . N1 C7 C8 C15 152.6(3) no . . . . N4 C8 C15 C14 175.9(3) no . . . . N4 C8 C15 C16 -2.6(5) no . . . . C7 C8 C15 C14 -8.2(5) no . . . . C7 C8 C15 C16 173.2(3) no . . . . N4 C9 C10 C16 -2.7(5) no . . . . C9 C10 C16 C11 -177.8(3) no . . . . C9 C10 C16 C15 2.1(5) no . . . . C12 C11 C16 C10 177.7(3) no . . . . C12 C11 C16 C15 -2.3(5) no . . . . C16 C11 C12 C13 0.7(5) no . . . . C11 C12 C13 C14 1.3(5) no . . . . C12 C13 C14 C15 -1.7(5) no . . . . C13 C14 C15 C8 -178.3(3) no . . . . C13 C14 C15 C16 0.2(5) no . . . . C8 C15 C16 C10 0.4(4) no . . . . C8 C15 C16 C11 -179.6(3) no . . . . C14 C15 C16 C10 -178.2(3) no . . . . C14 C15 C16 C11 1.8(5) no . . . . N2 C17 C18 N5 -4.6(5) no . . . . N2 C17 C18 C25 179.5(3) no . . . . N5 C18 C25 C24 -172.7(4) no . . . . N5 C18 C25 C26 2.4(6) no . . . . C17 C18 C25 C24 3.1(6) no . . . . C17 C18 C25 C26 178.2(3) no . . . . N5 C19 C20 C26 0.8(7) no . . . . C19 C20 C26 C21 172.1(4) no . . . . C19 C20 C26 C25 -4.4(6) no . . . . C22 C21 C26 C20 -175.7(4) no . . . . C22 C21 C26 C25 0.8(7) no . . . . C26 C21 C22 C23 -1.9(7) no . . . . C21 C22 C23 C24 0.6(7) no . . . . C22 C23 C24 C25 1.8(7) no . . . . C23 C24 C25 C18 172.3(4) no . . . . C23 C24 C25 C26 -2.8(6) no . . . . C18 C25 C26 C20 2.8(6) no . . . . C18 C25 C26 C21 -173.8(3) no . . . . C24 C25 C26 C20 178.1(4) no . . . . C24 C25 C26 C21 1.5(6) no . . . . N3 C27 C28 N6 -9.5(5) no . . . . N3 C27 C28 C35 173.2(3) no . . . . N6 C28 C35 C34 -177.0(3) no . . . . N6 C28 C35 C36 1.7(5) no . . . . C27 C28 C35 C34 0.2(5) no . . . . C27 C28 C35 C36 178.9(3) no . . . . N6 C29 C30 C36 1.6(6) no . . . . C29 C30 C36 C31 178.1(4) no . . . . C29 C30 C36 C35 -2.0(6) no . . . . C32 C31 C36 C30 179.9(4) no . . . . C32 C31 C36 C35 -0.0(6) no . . . . C36 C31 C32 C33 1.1(6) no . . . . C31 C32 C33 C34 -1.2(7) no . . . . C32 C33 C34 C35 0.1(6) no . . . . C33 C34 C35 C28 179.6(4) no . . . . C33 C34 C35 C36 0.9(6) no . . . . C28 C35 C36 C30 0.4(5) no . . . . C28 C35 C36 C31 -179.7(3) no . . . . C34 C35 C36 C30 179.1(3) no . . . . C34 C35 C36 C31 -1.0(5) no . . . . N7 C37 C38 N8 -51.8(4) no . . . . N8 C39 C40 N9 -49.3(6) no . . . . N9 C41 C42 N7 -51.8(5) no . . . . N7 C43 C44 N10 -13.4(7) no . . . . N7 C43 C44 C51 169.5(4) no . . . . N10 C44 C51 C50 -178.0(5) no . . . . N10 C44 C51 C52 -1.0(8) no . . . . C43 C44 C51 C50 -1.0(8) no . . . . C43 C44 C51 C52 176.0(4) no . . . . N10 C45 C46 C52 -0.2(8) no . . . . C45 C46 C52 C47 177.1(5) no . . . . C45 C46 C52 C51 -2.0(8) no . . . . C48 C47 C52 C46 -178.7(5) no . . . . C48 C47 C52 C51 0.4(9) no . . . . C52 C47 C48 C49 -1.1(9) no . . . . C47 C48 C49 C50 0.8(10) no . . . . C48 C49 C50 C51 0.3(10) no . . . . C49 C50 C51 C44 176.1(6) no . . . . C49 C50 C51 C52 -0.9(9) no . . . . C44 C51 C52 C46 2.6(7) no . . . . C44 C51 C52 C47 -176.5(4) no . . . . C50 C51 C52 C46 179.8(5) no . . . . C50 C51 C52 C47 0.6(8) no . . . . N8 C53 C54 N11 -33.8(5) no . . . . N8 C53 C54 C61 148.0(4) no . . . . N11 C54 C61 C60 179.5(3) no . . . . N11 C54 C61 C62 0.3(6) no . . . . C53 C54 C61 C60 -2.5(6) no . . . . C53 C54 C61 C62 178.4(4) no . . . . N11 C55 C56 C62 -0.4(6) no . . . . C55 C56 C62 C57 -179.2(3) no . . . . C55 C56 C62 C61 0.1(5) no . . . . C58 C57 C62 C56 178.7(4) no . . . . C58 C57 C62 C61 -0.5(6) no . . . . C62 C57 C58 C59 0.5(6) no . . . . C57 C58 C59 C60 0.0(7) no . . . . C58 C59 C60 C61 -0.5(6) no . . . . C59 C60 C61 C54 -178.7(4) no . . . . C59 C60 C61 C62 0.5(6) no . . . . C54 C61 C62 C56 0.0(5) no . . . . C54 C61 C62 C57 179.2(3) no . . . . C60 C61 C62 C56 -179.2(3) no . . . . C60 C61 C62 C57 0.0(5) no . . . . N9 C63 C64 N12 -34.6(4) no . . . . N9 C63 C64 C71 148.9(3) no . . . . N12 C64 C71 C70 -179.4(4) no . . . . N12 C64 C71 C72 -1.4(6) no . . . . C63 C64 C71 C70 -3.2(6) no . . . . C63 C64 C71 C72 174.9(3) no . . . . N12 C65 C66 C72 -0.5(7) no . . . . C65 C66 C72 C67 178.8(4) no . . . . C65 C66 C72 C71 -0.4(6) no . . . . C68 C67 C72 C66 -179.2(4) no . . . . C68 C67 C72 C71 0.1(7) no . . . . C72 C67 C68 C69 -0.4(7) no . . . . C67 C68 C69 C70 0.4(7) no . . . . C68 C69 C70 C71 -0.2(7) no . . . . C69 C70 C71 C64 177.9(4) no . . . . C69 C70 C71 C72 -0.1(6) no . . . . C64 C71 C72 C66 1.3(6) no . . . . C64 C71 C72 C67 -178.0(3) no . . . . C70 C71 C72 C66 179.4(4) no . . . . C70 C71 C72 C67 0.1(6) 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 C3 3.517(5) no . . N2 C5 3.511(5) no . . N3 C1 3.522(6) no . . N4 C6 3.413(6) no . . N4 C16 2.779(5) no . . N5 C2 3.378(7) no . . N5 C26 2.790(6) no . . N6 C4 3.404(6) no . . N6 C36 2.801(6) no . . N7 C39 3.512(5) no . . N8 C41 3.517(7) no . . N9 C37 3.518(6) no . . N10 C42 3.340(6) no . . N10 C52 2.786(5) no . . N11 C38 3.373(6) no . . N11 C62 2.788(7) no . . N12 C40 3.346(6) no . . N12 C72 2.797(6) no . . C1 C3 3.031(6) no . . C1 C5 3.024(6) no . . C2 C7 3.438(6) no . . C2 C18 3.280(7) no . . C3 C5 3.004(6) no . . C4 C17 3.366(5) no . . C4 C28 3.254(7) no . . C6 C8 3.110(5) no . . C6 C27 3.390(7) no . . C7 C14 2.997(6) no . . C8 C10 2.761(7) no . . C9 C15 2.759(7) no . . C11 C14 2.807(7) no . . C12 C15 2.812(6) no . . C13 C16 2.799(7) no . . C17 C24 2.948(6) no . . C18 C20 2.747(6) no . . C19 C25 2.758(6) no . . C21 C24 2.793(8) no . . C22 C25 2.786(7) no . . C23 C26 2.787(6) no . . C27 C34 2.912(7) no . . C28 C30 2.746(7) no . . C29 C35 2.750(5) no . . C31 C34 2.807(8) no . . C32 C35 2.786(7) no . . C33 C36 2.791(6) no . . C37 C39 3.028(6) no . . C37 C41 3.035(7) no . . C38 C43 3.368(6) no . . C38 C54 3.077(7) no . . C39 C41 3.052(7) no . . C40 C53 3.402(7) no . . C40 C64 3.054(6) no . . C42 C44 3.187(6) no . . C42 C63 3.427(6) no . . C43 C50 2.947(6) no . . C44 C46 2.741(6) no . . C45 C51 2.741(6) no . . C47 C50 2.765(7) no . . C48 C51 2.795(6) no . . C49 C52 2.772(7) no . . C53 C60 2.993(8) no . . C54 C56 2.751(5) no . . C55 C61 2.744(6) no . . C57 C60 2.791(6) no . . C58 C61 2.785(8) no . . C59 C62 2.783(6) no . . C63 C70 2.990(6) no . . C64 C66 2.759(7) no . . C65 C71 2.754(7) no . . C67 C70 2.786(7) no . . C68 C71 2.795(7) no . . C69 C72 2.787(7) no . . Cl4 O18 3.16(2) no . . Cl5 O16 2.423(9) no . . O1 C3 3.303(7) no . . O1 C5 3.392(8) no . . O1 C48 3.440(9) no . . O1 C56 3.218(7) no . 2_755 O1 C57 3.359(6) no . 2_755 O1 C61 3.525(5) no . 2_755 O1 C62 3.065(6) no . 2_755 O2 O14 2.895(8) no . 1_455 O2 C5 3.377(7) no . . O2 C27 3.288(6) no . 2_765 O2 C34 3.442(7) no . 2_765 O3 N11 3.568(6) no . 2_755 O3 C38 3.382(6) no . 2_755 O3 C43 3.301(8) no . 2_755 O3 C47 3.379(6) no . . O3 C48 3.270(6) no . . O4 C6 3.451(7) no . 2_765 O4 C27 3.361(6) no . 2_765 O4 C38 3.480(7) no . 2_755 O4 C61 3.599(6) no . 2_755 O5 N4 3.421(5) no . 1_655 O5 N5 3.212(5) no . 1_655 O5 C7 3.287(6) no . 1_655 O5 C8 3.410(5) no . 1_655 O5 C19 3.287(7) no . 1_655 O5 C68 3.381(7) no . 2_756 O5 C69 3.254(6) no . 2_756 O6 C2 3.589(6) no . 1_655 O6 C42 3.436(8) no . 1_655 O6 C67 3.391(8) no . 1_755 O7 N10 3.407(7) no . 1_655 O7 C23 3.382(7) no . . O7 C42 3.515(7) no . 1_655 O7 C45 3.587(8) no . 1_655 O8 C63 3.564(8) no . 1_655 O9 C11 3.365(7) no . 1_655 O9 C12 3.387(8) no . 1_655 O9 C30 3.584(8) no . . O9 C53 3.450(6) no . 1_665 O10 C10 3.216(8) no . 2_766 O10 C39 3.384(7) no . 2_756 O10 C40 3.421(7) no . 1_665 O11 O22 3.161(16) no . . O12 C30 3.509(12) no . . O12 C31 3.305(10) no . . O13 O18 3.19(3) no . . O13 C14 3.462(10) no . 1_655 O13 C17 3.447(8) no . . O13 C24 3.483(7) no . . O14 O2 2.895(8) no . 1_655 O14 C6 3.432(13) no . 1_655 O14 C46 3.573(11) no . 1_655 O15 C57 3.273(12) no . 2_755 O15 C58 3.435(10) no . 1_665 O15 C58 3.417(11) no . 2_755 O15 C59 3.450(11) no . 1_665 O16 Cl5 2.423(9) no . . O16 O17 2.569(13) no . . O16 O18 2.182(19) no . . O16 O20 3.12(2) no . . O16 O21 2.57(4) no . . O16 C57 3.527(9) no . 2_755 O17 O16 2.569(13) no . . O17 C3 3.244(11) no . . O17 C17 3.454(12) no . . O17 C49 3.208(13) no . . O17 C56 3.491(10) no . 2_755 O18 Cl4 3.16(2) no . . O18 O13 3.19(3) no . . O18 O16 2.182(19) no . . O18 C17 3.391(18) no . . O18 C24 3.371(15) no . . O18 C45 3.123(17) no . 1_655 O18 C46 3.200(17) no . 1_655 O19 O21 3.26(4) no . 2_855 O19 C55 3.43(3) no . 1_655 O20 O16 3.12(2) no . . O21 O16 2.57(4) no . . O21 O19 3.26(4) no . 2_855 O21 C46 3.48(3) no . 1_655 O21 C49 3.50(3) no . 2_855 O22 O11 3.161(16) no . . O22 C29 3.294(6) no . . O22 C30 3.567(6) no . . O22 C41 3.584(8) no . 2_756 N4 O5 3.421(5) no . 1_455 N5 O5 3.212(5) no . 1_455 N10 O7 3.407(7) no . 1_455 N11 O3 3.568(6) no . 2_755 C1 C47 3.584(8) no . . C2 O6 3.589(6) no . 1_455 C3 O1 3.303(7) no . . C3 O17 3.244(11) no . . C5 O1 3.392(8) no . . C5 O2 3.377(7) no . . C6 O4 3.451(7) no . 2_765 C6 O14 3.432(13) no . 1_455 C7 O5 3.287(6) no . 1_455 C8 O5 3.410(5) no . 1_455 C10 O10 3.216(8) no . 2_766 C10 C69 3.577(6) no . 2_656 C11 O9 3.365(7) no . 1_455 C11 C70 3.554(6) no . 2_656 C12 O9 3.387(8) no . 1_455 C13 C21 3.595(6) no . 1_455 C13 C25 3.437(7) no . 1_455 C13 C26 3.276(6) no . 1_455 C14 O13 3.462(10) no . 1_455 C16 C70 3.524(5) no . 2_656 C17 O13 3.447(8) no . . C17 O17 3.454(12) no . . C17 O18 3.391(18) no . . C19 O5 3.287(7) no . 1_455 C21 C13 3.595(6) no . 1_655 C21 C68 3.567(7) no . 1_655 C21 C69 3.511(6) no . 1_655 C21 C70 3.557(6) no . 1_655 C22 C70 3.455(6) no . 1_655 C22 C71 3.323(6) no . 1_655 C23 O7 3.382(7) no . . C23 C64 3.510(6) no . 1_655 C23 C71 3.535(5) no . 1_655 C24 O13 3.483(7) no . . C24 O18 3.371(15) no . . C24 C66 3.527(7) no . 1_655 C25 C13 3.437(7) no . 1_655 C26 C13 3.276(6) no . 1_655 C26 C67 3.493(7) no . 1_655 C27 O2 3.288(6) no . 2_765 C27 O4 3.361(6) no . 2_765 C29 O22 3.294(6) no . . C30 O9 3.584(8) no . . C30 O12 3.509(12) no . . C30 O22 3.567(6) no . . C31 O12 3.305(10) no . . C31 C54 3.571(6) no . 1_665 C31 C61 3.512(6) no . 1_665 C32 C55 3.491(6) no . 1_665 C32 C56 3.313(6) no . 1_665 C32 C62 3.519(6) no . 1_665 C33 C56 3.445(6) no . 1_665 C33 C62 3.525(6) no . 1_665 C34 O2 3.442(7) no . 2_765 C34 C57 3.371(6) no . 1_665 C35 C57 3.585(5) no . 1_665 C35 C58 3.594(6) no . 1_665 C36 C61 3.514(5) no . 1_665 C38 O3 3.382(6) no . 2_755 C38 O4 3.480(7) no . 2_755 C39 O10 3.384(7) no . 2_756 C40 O10 3.421(7) no . 1_445 C41 O22 3.584(8) no . 2_756 C41 C73 3.518(11) no . 2_756 C42 O6 3.436(8) no . 1_455 C42 O7 3.515(7) no . 1_455 C43 O3 3.301(8) no . 2_755 C45 O7 3.587(8) no . 1_455 C45 O18 3.123(17) no . 1_455 C46 O14 3.573(11) no . 1_455 C46 O18 3.200(17) no . 1_455 C46 O21 3.48(3) no . 1_455 C47 O3 3.379(6) no . . C47 C1 3.584(8) no . . C48 O1 3.440(9) no . . C48 O3 3.270(6) no . . C49 O17 3.208(13) no . . C49 O21 3.50(3) no . 2_855 C53 O9 3.450(6) no . 1_445 C54 C31 3.571(6) no . 1_445 C55 O19 3.43(3) no . 1_455 C55 C32 3.491(6) no . 1_445 C56 O1 3.218(7) no . 2_755 C56 O17 3.491(10) no . 2_755 C56 C32 3.313(6) no . 1_445 C56 C33 3.445(6) no . 1_445 C57 O1 3.359(6) no . 2_755 C57 O15 3.273(12) no . 2_755 C57 O16 3.527(9) no . 2_755 C57 C34 3.371(6) no . 1_445 C57 C35 3.585(5) no . 1_445 C58 O15 3.435(10) no . 1_445 C58 O15 3.417(11) no . 2_755 C58 C35 3.594(6) no . 1_445 C59 O15 3.450(11) no . 1_445 C61 O1 3.525(5) no . 2_755 C61 O4 3.599(6) no . 2_755 C61 C31 3.512(6) no . 1_445 C61 C36 3.514(5) no . 1_445 C62 O1 3.065(6) no . 2_755 C62 C32 3.519(6) no . 1_445 C62 C33 3.525(6) no . 1_445 C63 O8 3.564(8) no . 1_455 C64 C23 3.510(6) no . 1_455 C66 C24 3.527(7) no . 1_455 C67 O6 3.391(8) no . 1_355 C67 C26 3.493(7) no . 1_455 C68 O5 3.381(7) no . 2_756 C68 C21 3.567(7) no . 1_455 C69 O5 3.254(6) no . 2_756 C69 C10 3.577(6) no . 2_656 C69 C21 3.511(6) no . 1_455 C70 C11 3.554(6) no . 2_656 C70 C16 3.524(5) no . 2_656 C70 C21 3.557(6) no . 1_455 C70 C22 3.455(6) no . 1_455 C71 C22 3.323(6) no . 1_455 C71 C23 3.535(5) no . 1_455 C73 C41 3.518(11) no . 2_756 Cd1 H2A 3.0629 no . . Cd1 H4A 3.1198 no . . Cd1 H6A 3.1585 no . . Cd1 H7A 3.4870 no . . Cd1 H9 3.2374 no . . Cd1 H19 3.2867 no . . Cd1 H29 3.2833 no . . Cd2 H38A 3.1640 no . . Cd2 H40A 3.1418 no . . Cd2 H42A 3.1041 no . . Cd2 H43A 3.5949 no . . Cd2 H45 3.2209 no . . Cd2 H53A 3.4227 no . . Cd2 H55 3.2564 no . . Cd2 H63A 3.4111 no . . Cd2 H65 3.2771 no . . N1 H2A 2.7883 no . . N1 H2B 3.3456 no . . N1 H3A 3.3318 no . . N1 H5A 2.7643 no . . N1 H5B 3.3273 no . . N2 H1A 2.8035 no . . N2 H1B 3.3535 no . . N2 H4A 2.7346 no . . N2 H4B 3.3266 no . . N2 H5A 3.3291 no . . N3 H1A 3.3856 no . . N3 H3A 2.7734 no . . N3 H3B 3.3543 no . . N3 H6A 2.7630 no . . N3 H6B 3.3325 no . . N4 H6A 2.9988 no . . N4 H7A 2.8692 no . . N4 H7B 3.1929 no . . N4 H10 3.2458 no . . N4 H19 3.2366 no . . N5 H2A 2.9395 no . . N5 H17A 3.0399 no . . N5 H17B 3.0879 no . . N5 H20 3.2418 no . . N5 H29 3.2199 no . . N6 H4A 2.9791 no . . N6 H9 3.1477 no . . N6 H27A 3.0106 no . . N6 H27B 3.1105 no . . N6 H30 3.2449 no . . N7 H38A 2.7413 no . . N7 H38B 3.3113 no . . N7 H39A 3.3714 no . . N7 H41A 2.7893 no . . N7 H41B 3.3477 no . . N8 H37A 2.7715 no . . N8 H37B 3.3292 no . . N8 H40A 2.7934 no . . N8 H40B 3.3362 no . . N8 H41A 3.3740 no . . N9 H37A 3.3531 no . . N9 H39A 2.8067 no . . N9 H39B 3.3454 no . . N9 H42A 2.7724 no . . N9 H42B 3.3398 no . . N10 H42A 2.8891 no . . N10 H43A 2.9929 no . . N10 H43B 3.1313 no . . N10 H46 3.2378 no . . N10 H55 3.1132 no . . N11 H38A 2.9311 no . . N11 H53A 2.8561 no . . N11 H53B 3.2058 no . . N11 H56 3.2466 no . . N11 H65 3.2144 no . . N12 H40A 2.8942 no . . N12 H45 3.2609 no . . N12 H63A 2.8356 no . . N12 H63B 3.1948 no . . N12 H66 3.2428 no . . C1 H3A 2.6159 no . . C1 H5A 2.7764 no . . C1 H6A 3.3086 no . . C1 H6B 2.6529 no . . C1 H7A 2.4756 no . . C1 H7B 2.8256 no . . C2 H3A 2.4319 no . . C2 H3B 3.0337 no . . C2 H5A 3.5343 no . . C2 H7A 3.2061 no . . C2 H17A 3.2318 no . . C2 H17B 2.4622 no . . C3 H1A 2.7954 no . . C3 H2A 3.3072 no . . C3 H2B 2.6604 no . . C3 H5A 2.5770 no . . C3 H17A 2.4044 no . . C3 H17B 2.8813 no . . C4 H1A 3.5916 no . . C4 H5A 2.4204 no . . C4 H5B 3.0292 no . . C4 H17A 3.1216 no . . C4 H27A 3.2319 no . . C4 H27B 2.4533 no . . C5 H1A 2.6345 no . . C5 H3A 2.7355 no . . C5 H4A 3.3107 no . . C5 H4B 2.6646 no . . C5 H27A 2.4221 no . . C5 H27B 2.8774 no . . C6 H1A 2.4297 no . . C6 H1B 3.0401 no . . C6 H3A 3.5158 no . . C6 H7A 3.2400 no . . C6 H7B 2.4805 no . . C6 H27A 3.1488 no . . C7 H1A 3.1651 no . . C7 H1B 2.4103 no . . C7 H2A 3.3286 no . . C7 H6A 2.5224 no . . C7 H6B 2.6619 no . . C7 H14 2.6725 no . . C8 H6A 2.7278 no . . C8 H6B 3.5829 no . . C8 H9 3.1782 no . . C8 H14 2.6973 no . . C9 H19 3.1443 no . . C9 H29 3.5564 no . . C10 H11 2.6596 no . . C11 H10 2.6648 no . . C11 H13 3.2598 no . . C12 H14 3.2874 no . . C13 H11 3.2675 no . . C14 H7A 3.3206 no . . C14 H7B 2.6235 no . . C14 H12 3.2824 no . . C15 H7A 2.9784 no . . C15 H7B 2.6601 no . . C15 H10 3.3005 no . . C15 H11 3.3104 no . . C15 H13 3.2786 no . . C16 H9 3.2396 no . . C16 H12 3.2825 no . . C16 H14 3.3045 no . . C17 H2A 2.5684 no . . C17 H2B 2.6882 no . . C17 H3A 3.1784 no . . C17 H3B 2.4116 no . . C17 H4A 3.2156 no . . C17 H24 2.6135 no . . C18 H2A 2.9658 no . . C18 H19 3.1738 no . . C18 H24 2.6932 no . . C19 H9 3.5514 no . . C19 H29 3.0307 no . . C20 H21 2.6903 no . . C21 H20 2.6905 no . . C21 H23 3.2474 no . . C22 H24 3.2651 no . . C23 H21 3.2577 no . . C24 H17A 2.8466 no . . C24 H17B 2.8702 no . . C24 H22 3.2555 no . . C25 H17A 2.7640 no . . C25 H17B 2.7579 no . . C25 H20 3.2859 no . . C25 H21 3.3017 no . . C25 H23 3.2643 no . . C26 H19 3.2502 no . . C26 H22 3.2639 no . . C26 H24 3.2925 no . . C27 H4A 2.5708 no . . C27 H4B 2.6766 no . . C27 H5A 3.1764 no . . C27 H5B 2.4189 no . . C27 H6A 3.2629 no . . C27 H34 2.5764 no . . C28 H4A 2.9420 no . . C28 H29 3.1694 no . . C28 H34 2.6857 no . . C29 H9 2.9361 no . . C30 H31 2.6876 no . . C31 H30 2.6831 no . . C31 H33 3.2495 no . . C32 H34 3.2706 no . . C33 H31 3.2588 no . . C34 H27A 2.9016 no . . C34 H27B 2.7373 no . . C34 H32 3.2608 no . . C35 H27A 2.7832 no . . C35 H27B 2.6973 no . . C35 H30 3.2802 no . . C35 H31 3.3013 no . . C35 H33 3.2667 no . . C36 H29 3.2498 no . . C36 H32 3.2682 no . . C36 H34 3.3109 no . . C37 H39A 2.6347 no . . C37 H41A 2.7968 no . . C37 H42A 3.3090 no . . C37 H42B 2.6631 no . . C37 H43A 2.4323 no . . C37 H43B 2.8445 no . . C38 H39A 2.4267 no . . C38 H39B 3.0330 no . . C38 H41A 3.5727 no . . C38 H43A 3.1282 no . . C38 H53A 3.2544 no . . C38 H53B 2.5222 no . . C39 H37A 2.7848 no . . C39 H38A 3.3068 no . . C39 H38B 2.6437 no . . C39 H41A 2.6613 no . . C39 H53A 2.4872 no . . C39 H53B 2.7814 no . . C40 H37A 3.5441 no . . C40 H41A 2.4360 no . . C40 H41B 3.0494 no . . C40 H53A 3.1566 no . . C40 H63A 3.2785 no . . C40 H63B 2.5498 no . . C41 H37A 2.6298 no . . C41 H39A 2.8322 no . . C41 H40A 3.3178 no . . C41 H40B 2.6522 no . . C41 H63A 2.5271 no . . C41 H63B 2.7890 no . . C42 H37A 2.4373 no . . C42 H37B 3.0370 no . . C42 H39A 3.5973 no . . C42 H43A 3.2349 no . . C42 H43B 2.4618 no . . C42 H63A 3.1938 no . . C43 H37A 3.1672 no . . C43 H37B 2.4065 no . . C43 H38A 3.2389 no . . C43 H42A 2.5390 no . . C43 H42B 2.6700 no . . C43 H50 2.6071 no . . C44 H42A 2.8343 no . . C44 H45 3.1605 no . . C44 H50 2.6878 no . . C45 H55 2.9771 no . . C46 H47 2.6673 no . . C47 H46 2.6761 no . . C47 H49 3.2287 no . . C48 H50 3.2522 no . . C49 H47 3.2338 no . . C50 H43A 3.0031 no . . C50 H43B 2.7385 no . . C50 H48 3.2511 no . . C51 H43A 2.8350 no . . C51 H43B 2.7038 no . . C51 H46 3.2747 no . . C51 H47 3.2860 no . . C51 H49 3.2688 no . . C52 H45 3.2495 no . . C52 H48 3.2633 no . . C52 H50 3.2723 no . . C53 H38A 2.5318 no . . C53 H38B 2.6765 no . . C53 H39A 3.1660 no . . C53 H39B 2.4075 no . . C53 H40A 3.2974 no . . C53 H60 2.6665 no . . C54 H38A 2.6782 no . . C54 H38B 3.5458 no . . C54 H55 3.1702 no . . C54 H60 2.7018 no . . C55 H65 3.3106 no . . C56 H57 2.6589 no . . C57 H56 2.6678 no . . C57 H59 3.2465 no . . C58 H60 3.2558 no . . C59 H57 3.2556 no . . C60 H53A 3.3398 no . . C60 H53B 2.6049 no . . C60 H58 3.2459 no . . C61 H38A 3.5253 no . . C61 H53A 3.0110 no . . C61 H53B 2.6498 no . . C61 H56 3.2866 no . . C61 H57 3.2914 no . . C61 H59 3.2730 no . . C62 H55 3.2435 no . . C62 H58 3.2568 no . . C62 H60 3.2989 no . . C63 H40A 2.5397 no . . C63 H40B 2.6997 no . . C63 H41A 3.1863 no . . C63 H41B 2.4301 no . . C63 H42A 3.3056 no . . C63 H70 2.6684 no . . C64 H40A 2.6465 no . . C64 H40B 3.5224 no . . C64 H65 3.1748 no . . C64 H70 2.6988 no . . C65 H45 3.3315 no . . C66 H67 2.6729 no . . C67 H66 2.6845 no . . C67 H69 3.2489 no . . C68 H70 3.2508 no . . C69 H67 3.2543 no . . C70 H63A 3.3301 no . . C70 H63B 2.6049 no . . C70 H68 3.2458 no . . C71 H40A 3.5097 no . . C71 H63A 2.9902 no . . C71 H63B 2.6338 no . . C71 H66 3.2991 no . . C71 H67 3.3002 no . . C71 H69 3.2764 no . . C72 H65 3.2549 no . . C72 H68 3.2637 no . . C72 H70 3.2947 no . . H1A H2A 2.8657 no . . H1A H2B 2.3244 no . . H1A H3A 2.1053 no . . H1A H3B 3.5775 no . . H1A H5A 2.1160 no . . H1A H5B 3.4695 no . . H1A H6A 3.3977 no . . H1A H6B 2.4342 no . . H1A H7A 3.3515 no . . H1A H7B 3.3440 no . . H1B H2A 2.3224 no . . H1B H2B 2.4025 no . . H1B H3A 3.4652 no . . H1B H5A 3.5838 no . . H1B H6B 2.9790 no . . H1B H7A 2.1817 no . . H1B H7B 2.5977 no . . H2A H3A 3.3993 no . . H2A H7A 2.8660 no . . H2A H17A 3.5105 no . . H2A H17B 2.5255 no . . H2B H3A 2.4661 no . . H2B H3B 2.9707 no . . H2B H17A 3.3882 no . . H2B H17B 2.3679 no . . H3A H4A 2.8680 no . . H3A H4B 2.3413 no . . H3A H5A 2.0398 no . . H3A H5B 3.5207 no . . H3A H17A 3.2850 no . . H3A H17B 3.4270 no . . H3B H4A 2.3373 no . . H3B H4B 2.3899 no . . H3B H5A 3.4096 no . . H3B H17A 2.0887 no . . H3B H17B 2.6913 no . . H4A H5A 3.3890 no . . H4A H17A 2.7757 no . . H4A H27A 3.5154 no . . H4A H27B 2.5346 no . . H4B H5A 2.4612 no . . H4B H5B 2.9676 no . . H4B H27A 3.3871 no . . H4B H27B 2.3477 no . . H5A H6A 2.8563 no . . H5A H6B 2.3160 no . . H5A H27A 3.2978 no . . H5A H27B 3.4107 no . . H5B H6A 2.3148 no . . H5B H6B 2.3885 no . . H5B H27A 2.1108 no . . H5B H27B 2.6839 no . . H6A H7A 3.4789 no . . H6A H7B 2.5728 no . . H6A H27A 2.8134 no . . H6B H7A 3.4401 no . . H6B H7B 2.3682 no . . H7A H14 2.9590 no . . H7B H14 2.0565 no . . H9 H10 2.2987 no . . H9 H19 2.8098 no . . H9 H29 2.7199 no . . H10 H11 2.5024 no . . H11 H12 2.3105 no . . H12 H13 2.3570 no . . H13 H14 2.3267 no . . H17A H24 2.3910 no . . H17B H24 2.3749 no . . H19 H20 2.2868 no . . H19 H29 2.9373 no . . H20 H21 2.5418 no . . H21 H22 2.2903 no . . H22 H23 2.3488 no . . H23 H24 2.3092 no . . H27A H34 2.4431 no . . H27B H34 2.2408 no . . H29 H30 2.2949 no . . H30 H31 2.5382 no . . H31 H32 2.3040 no . . H32 H33 2.3336 no . . H33 H34 2.3194 no . . H37A H38A 2.8542 no . . H37A H38B 2.3135 no . . H37A H39A 2.1204 no . . H37A H39B 3.5871 no . . H37A H41A 2.1180 no . . H37A H41B 3.4766 no . . H37A H42A 3.4038 no . . H37A H42B 2.4643 no . . H37A H43A 3.3155 no . . H37A H43B 3.3828 no . . H37B H38A 2.3098 no . . H37B H38B 2.3894 no . . H37B H39A 3.4725 no . . H37B H41A 3.5866 no . . H37B H42B 2.9758 no . . H37B H43A 2.1336 no . . H37B H43B 2.6365 no . . H38A H39A 3.3951 no . . H38A H43A 2.7776 no . . H38A H53A 3.4846 no . . H38A H53B 2.6344 no . . H38B H39A 2.4279 no . . H38B H39B 2.9627 no . . H38B H53A 3.4804 no . . H38B H53B 2.4112 no . . H39A H40A 2.8542 no . . H39A H40B 2.3022 no . . H39A H41A 2.1676 no . . H39A H53A 3.3787 no . . H39A H53B 3.3217 no . . H39B H40A 2.3009 no . . H39B H40B 2.4058 no . . H39B H41A 3.5133 no . . H39B H53A 2.2287 no . . H39B H53B 2.5299 no . . H40A H41A 3.4034 no . . H40A H53A 2.8010 no . . H40A H63A 3.4923 no . . H40A H63B 2.6568 no . . H40B H41A 2.4299 no . . H40B H41B 2.9787 no . . H40B H63A 3.5152 no . . H40B H63B 2.4447 no . . H41A H42A 2.8648 no . . H41A H42B 2.3258 no . . H41A H63A 3.4176 no . . H41A H63B 3.3302 no . . H41B H42A 2.3233 no . . H41B H42B 2.4011 no . . H41B H63A 2.2765 no . . H41B H63B 2.5342 no . . H42A H43A 3.4922 no . . H42A H43B 2.5416 no . . H42A H63A 2.8244 no . . H42B H43A 3.4148 no . . H42B H43B 2.3573 no . . H43A H50 2.5748 no . . H43B H50 2.2053 no . . H45 H46 2.2904 no . . H45 H55 2.8850 no . . H45 H65 3.0567 no . . H46 H47 2.5169 no . . H47 H48 2.2974 no . . H48 H49 2.3343 no . . H49 H50 2.3103 no . . H53A H60 2.9543 no . . H53B H60 2.0461 no . . H55 H56 2.2960 no . . H55 H65 3.0826 no . . H56 H57 2.5071 no . . H57 H58 2.2964 no . . H58 H59 2.3399 no . . H59 H60 2.3012 no . . H63A H70 2.9666 no . . H63B H70 2.0409 no . . H65 H66 2.2926 no . . H66 H67 2.5265 no . . H67 H68 2.3074 no . . H68 H69 2.3331 no . . H69 H70 2.3061 no . . Cl1 H5A 3.0482 no . . Cl1 H27A 2.9166 no . 2_765 Cl1 H34 3.4811 no . 2_765 Cl1 H38A 3.1080 no . 2_755 Cl1 H47 3.1902 no . . Cl1 H48 3.2361 no . . Cl2 H2A 3.0380 no . 1_655 Cl2 H7A 3.2091 no . 1_655 Cl2 H42A 2.9346 no . 1_655 Cl2 H63A 3.3251 no . 1_655 Cl2 H67 3.3706 no . 1_755 Cl2 H68 3.5370 no . 2_756 Cl2 H69 3.4235 no . 2_756 Cl3 H10 3.4583 no . 2_766 Cl3 H30 3.0623 no . . Cl3 H31 3.5439 no . . Cl3 H39A 3.4016 no . 2_756 Cl3 H40A 3.1227 no . 1_665 Cl3 H40B 3.3882 no . 2_756 Cl3 H53A 3.4024 no . 1_665 Cl4 H3B 3.2504 no . . Cl4 H6B 3.3994 no . 1_655 Cl4 H7B 3.3727 no . 1_655 Cl4 H17A 3.1387 no . . Cl4 H34 3.4797 no . 2_865 Cl4 H46 3.3118 no . 1_655 Cl4 H57 3.1160 no . 2_755 Cl4 H59 3.4019 no . 1_665 Cl5 H3B 3.5180 no . . Cl5 H17B 3.2981 no . . Cl5 H45 3.2839 no . 1_655 Cl5 H46 3.2059 no . 1_655 Cl5 H49 3.4898 no . . Cl5 H56 3.3567 no . 2_755 O1 H1A 3.0223 no . . O1 H3A 2.4252 no . . O1 H3B 3.5797 no . . O1 H4B 3.3347 no . . O1 H5A 2.4256 no . . O1 H47 3.4084 no . . O1 H48 2.8581 no . . O1 H56 3.4485 no . 2_755 O1 H57 3.5851 no . 2_755 O2 H1A 3.0074 no . . O2 H5A 2.7189 no . . O2 H5B 3.4215 no . . O2 H5B 3.1072 no . 2_765 O2 H6B 2.9579 no . . O2 H27A 2.4676 no . 2_765 O2 H27B 3.2417 no . 2_765 O2 H34 2.6569 no . 2_765 O2 H47 2.8420 no . . O3 H34 3.4744 no . 2_765 O3 H37B 3.4773 no . 2_755 O3 H38A 2.4534 no . 2_755 O3 H43A 2.4445 no . 2_755 O3 H47 2.8015 no . . O3 H48 2.5787 no . . O4 H5B 3.1137 no . 2_765 O4 H6A 2.6318 no . 2_765 O4 H27A 2.4029 no . 2_765 O4 H38A 2.6726 no . 2_755 O4 H38B 3.4055 no . 2_755 O5 H2A 2.8278 no . 1_655 O5 H7A 2.5438 no . 1_655 O5 H19 3.1315 no . 1_655 O5 H68 2.8175 no . 2_756 O5 H69 2.5560 no . 2_756 O6 H2A 2.6503 no . 1_655 O6 H42A 2.7140 no . 1_655 O6 H42B 3.2784 no . 1_655 O6 H66 2.9584 no . 1_755 O6 H67 2.4871 no . 1_755 O7 H1B 3.3398 no . 1_655 O7 H2A 3.1390 no . 1_655 O7 H7A 2.7831 no . 1_655 O7 H22 3.4133 no . . O7 H23 2.5498 no . . O7 H42A 2.5421 no . 1_655 O7 H63A 2.9037 no . 1_655 O8 H20 2.7225 no . 2_856 O8 H21 3.1291 no . 2_856 O8 H22 3.2768 no . . O8 H41B 2.9210 no . 1_655 O8 H42A 3.1318 no . 1_655 O8 H63A 2.6514 no . 1_655 O8 H67 3.3029 no . 1_755 O8 H68 3.2192 no . 2_756 O8 H69 3.3392 no . 2_756 O9 H11 2.8742 no . 1_655 O9 H12 2.9127 no . 1_655 O9 H30 2.6552 no . . O9 H39B 2.9100 no . 1_665 O9 H40A 3.0456 no . 1_665 O9 H40B 2.7248 no . 2_756 O9 H53A 2.5120 no . 1_665 O10 H10 2.3125 no . 2_766 O10 H11 2.9335 no . 2_766 O10 H39A 3.0382 no . 2_756 O10 H39B 2.8794 no . 2_756 O10 H40A 2.5877 no . 1_665 O10 H40B 3.4095 no . 1_665 O10 H40B 3.5276 no . 2_756 O11 H10 3.4968 no . 2_766 O11 H30 3.3334 no . . O11 H39A 2.8567 no . 2_756 O11 H40B 3.2751 no . 2_756 O11 H41A 3.1349 no . 2_756 O12 H30 2.7432 no . . O12 H31 2.4650 no . . O12 H40A 3.5066 no . 1_665 O12 H53A 3.4633 no . 1_665 O13 H3B 3.3487 no . . O13 H4A 3.5287 no . . O13 H6B 3.5128 no . 1_655 O13 H7B 2.6931 no . 1_655 O13 H14 2.5685 no . 1_655 O13 H17A 2.4741 no . . O13 H24 2.9913 no . . O13 H59 2.8109 no . 1_665 O14 H1A 3.3521 no . 1_655 O14 H1B 3.2703 no . 1_655 O14 H6B 2.5055 no . 1_655 O14 H7B 3.0409 no . 1_655 O14 H34 3.0433 no . 2_865 O14 H46 2.7540 no . 1_655 O14 H47 3.2879 no . 1_655 O15 H3B 3.3163 no . . O15 H4A 3.2685 no . . O15 H4B 3.5705 no . . O15 H6B 3.5870 no . 1_655 O15 H27B 2.8911 no . 2_865 O15 H34 3.2202 no . 2_865 O15 H57 2.5985 no . 2_755 O15 H58 2.9013 no . 1_665 O15 H58 2.8933 no . 2_755 O15 H59 2.9325 no . 1_665 O16 H3B 2.6215 no . . O16 H17A 2.9583 no . . O16 H33 3.5347 no . 2_865 O16 H34 3.5560 no . 2_865 O16 H46 3.0175 no . 1_655 O16 H56 3.4422 no . 2_755 O16 H57 2.6086 no . 2_755 O17 H2B 3.1078 no . . O17 H3A 3.2620 no . . O17 H3B 2.5398 no . . O17 H17A 3.3442 no . . O17 H17B 2.8985 no . . O17 H49 2.7722 no . . O17 H56 2.5755 no . 2_755 O17 H57 3.4702 no . 2_755 O18 H3B 3.5228 no . . O18 H17A 3.0152 no . . O18 H17B 2.8213 no . . O18 H24 2.4252 no . . O18 H45 2.4628 no . 1_655 O18 H46 2.6389 no . 1_655 O19 H32 3.0888 no . 1_545 O19 H45 3.4124 no . 1_655 O19 H49 3.0785 no . . O19 H49 3.5483 no . 2_855 O19 H50 3.5762 no . . O19 H55 2.7646 no . 1_655 O19 H56 3.4099 no . 1_655 O19 H65 3.3729 no . 1_655 O20 H17B 3.1533 no . . O20 H24 3.4926 no . . O20 H45 3.1132 no . 1_655 O20 H46 3.5736 no . 1_655 O20 H49 3.3658 no . . O20 H55 3.3054 no . 1_655 O20 H65 3.3556 no . 1_655 O21 H33 2.8417 no . 2_865 O21 H46 2.8864 no . 1_655 O21 H49 2.6941 no . 2_855 O21 H56 3.0240 no . 2_755 O22 H9 3.1630 no . . O22 H12 2.7673 no . 1_655 O22 H19 3.1346 no . . O22 H20 3.4694 no . . O22 H29 2.5693 no . . O22 H30 3.1482 no . . O22 H41A 3.1853 no . 2_756 O22 H41B 3.0309 no . 2_756 N4 H69 3.5689 no . 2_656 N5 H13 3.1054 no . 1_655 N11 H31 3.5598 no . 1_445 N12 H23 3.3792 no . 1_455 C3 H57 3.2030 no . 2_755 C4 H57 3.3926 no . 2_755 C4 H58 3.2963 no . 1_665 C5 H5B 3.4476 no . 2_765 C8 H69 3.3789 no . 2_656 C9 H38B 3.0635 no . 1_565 C10 H38B 2.9663 no . 1_565 C10 H39A 3.4867 no . 1_565 C10 H39B 3.2779 no . 1_565 C10 H53B 3.3320 no . 1_565 C10 H69 3.4621 no . 2_656 C11 H39B 3.0928 no . 1_565 C11 H40B 3.3852 no . 2_656 C11 H53A 3.4608 no . 1_565 C11 H53B 2.9616 no . 1_565 C11 H60 3.3935 no . 1_565 C11 H63B 3.1929 no . 2_656 C11 H70 2.9378 no . 2_656 C12 H29 3.2899 no . 1_455 C12 H30 3.5574 no . 1_455 C12 H53B 3.4575 no . 1_565 C12 H60 3.1408 no . 1_565 C12 H63B 3.3694 no . 2_656 C12 H70 3.3558 no . 2_656 C13 H29 3.2291 no . 1_455 C13 H59 3.4262 no . 1_565 C13 H60 2.8586 no . 1_565 C14 H59 3.2592 no . 1_565 C14 H60 2.8917 no . 1_565 C15 H53B 3.4976 no . 1_565 C15 H60 3.1653 no . 1_565 C15 H69 3.2655 no . 2_656 C16 H38B 3.5859 no . 1_565 C16 H39B 3.4846 no . 1_565 C16 H53B 2.9475 no . 1_565 C16 H60 3.3917 no . 1_565 C16 H69 3.3016 no . 2_656 C16 H70 3.1553 no . 2_656 C18 H13 3.0096 no . 1_655 C19 H13 3.1508 no . 1_655 C19 H68 3.2088 no . 2_656 C20 H13 3.0571 no . 1_655 C20 H68 3.5319 no . 2_656 C21 H13 3.5575 no . 1_655 C21 H70 3.3817 no . 2_756 C22 H63A 3.5319 no . 1_655 C22 H69 3.4168 no . 2_756 C23 H14 3.2322 no . 1_655 C23 H45 3.5860 no . 1_655 C24 H13 3.5782 no . 1_655 C24 H14 3.0847 no . 1_655 C25 H13 2.8711 no . 1_655 C25 H14 3.3830 no . 1_655 C26 H13 2.8677 no . 1_655 C29 H12 3.3705 no . 1_655 C29 H13 3.1121 no . 1_655 C30 H12 3.4990 no . 1_655 C31 H37B 3.0967 no . 1_565 C31 H65 3.5967 no . 1_665 C32 H37B 3.3625 no . 1_565 C32 H43A 3.3977 no . 1_565 C32 H43B 3.0312 no . 1_565 C32 H50 3.1343 no . 1_565 C32 H56 3.5637 no . 1_665 C32 H65 3.3729 no . 1_665 C33 H37B 3.5055 no . 1_565 C33 H43A 3.1188 no . 1_565 C33 H43B 3.3601 no . 1_565 C33 H50 2.9197 no . 1_565 C33 H56 3.4126 no . 1_665 C34 H37B 3.4221 no . 1_565 C34 H43A 3.4822 no . 1_565 C34 H57 3.3953 no . 1_665 C35 H37B 3.1596 no . 1_565 C36 H37B 2.9789 no . 1_565 C39 H10 3.2412 no . 1_545 C39 H11 3.5038 no . 1_545 C40 H11 3.3339 no . 2_656 C45 H23 3.4133 no . 1_455 C46 H1B 3.0090 no . . C47 H1A 3.1024 no . . C47 H1B 3.2530 no . . C47 H2B 3.4780 no . . C48 H1A 3.5714 no . . C48 H2B 3.4238 no . . C49 H2B 3.3391 no . . C50 H2B 3.3335 no . . C50 H33 3.1692 no . 1_545 C51 H2B 3.4224 no . . C52 H1A 3.5299 no . . C52 H1B 2.9941 no . . C52 H2B 3.4832 no . . C54 H31 3.4452 no . 1_445 C55 H32 3.2641 no . 1_445 C55 H48 3.1066 no . 2_755 C56 H32 3.3613 no . 1_445 C56 H33 3.5904 no . 1_445 C56 H48 3.2484 no . 2_755 C57 H3B 3.2973 no . 2_755 C57 H4B 3.0439 no . 2_755 C57 H34 3.5250 no . 1_445 C58 H4A 3.1912 no . 1_445 C58 H4B 2.9990 no . 2_755 C58 H27B 3.2315 no . 1_445 C59 H4A 3.1884 no . 1_445 C64 H23 3.3769 no . 1_455 C65 H31 3.4343 no . 1_445 C65 H32 3.4210 no . 1_445 C68 H19 3.2860 no . 2_656 C68 H21 3.4715 no . 1_455 C69 H21 3.2465 no . 1_455 C69 H22 3.3550 no . 2_756 C70 H11 3.5954 no . 2_656 C70 H21 3.5103 no . 1_455 C70 H21 3.5657 no . 2_756 C70 H22 3.3559 no . 1_455 C71 H22 3.4459 no . 1_455 C73 H9 3.1774 no . . C73 H19 3.1520 no . . C73 H20 3.5813 no . . C73 H41A 3.1986 no . 2_756 C73 H41B 2.9784 no . 2_756 H1A O1 3.0223 no . . H1A O2 3.0074 no . . H1A O14 3.3521 no . 1_455 H1A C47 3.1024 no . . H1A C48 3.5714 no . . H1A C52 3.5299 no . . H1A H47 3.0050 no . . H1B O7 3.3398 no . 1_455 H1B O14 3.2703 no . 1_455 H1B C46 3.0090 no . . H1B C47 3.2530 no . . H1B C52 2.9941 no . . H1B H46 3.0748 no . . H1B H47 3.3337 no . . H2A Cl2 3.0380 no . 1_455 H2A O5 2.8278 no . 1_455 H2A O6 2.6503 no . 1_455 H2A O7 3.1390 no . 1_455 H2B O17 3.1078 no . . H2B C47 3.4780 no . . H2B C48 3.4238 no . . H2B C49 3.3391 no . . H2B C50 3.3335 no . . H2B C51 3.4224 no . . H2B C52 3.4832 no . . H3A O1 2.4252 no . . H3A O17 3.2620 no . . H3A H57 3.2965 no . 2_755 H3B Cl4 3.2504 no . . H3B Cl5 3.5180 no . . H3B O1 3.5797 no . . H3B O13 3.3487 no . . H3B O15 3.3163 no . . H3B O16 2.6215 no . . H3B O17 2.5398 no . . H3B O18 3.5228 no . . H3B C57 3.2973 no . 2_755 H3B H56 3.5116 no . 2_755 H3B H57 2.5575 no . 2_755 H4A O13 3.5287 no . . H4A O15 3.2685 no . . H4A C58 3.1912 no . 1_665 H4A C59 3.1884 no . 1_665 H4A H58 2.7180 no . 1_665 H4A H59 2.7140 no . 1_665 H4B O1 3.3347 no . . H4B O15 3.5705 no . . H4B C57 3.0439 no . 2_755 H4B C58 2.9990 no . 2_755 H4B H57 2.8383 no . 2_755 H4B H58 2.9786 no . 1_665 H4B H58 2.7460 no . 2_755 H5A Cl1 3.0482 no . . H5A O1 2.4256 no . . H5A O2 2.7189 no . . H5A H5B 3.5168 no . 2_765 H5B O2 3.4215 no . . H5B O2 3.1072 no . 2_765 H5B O4 3.1137 no . 2_765 H5B C5 3.4476 no . 2_765 H5B H5A 3.5168 no . 2_765 H5B H5B 2.6458 no . 2_765 H5B H6B 3.5590 no . 2_765 H6A O4 2.6318 no . 2_765 H6B Cl4 3.3994 no . 1_455 H6B O2 2.9579 no . . H6B O13 3.5128 no . 1_455 H6B O14 2.5055 no . 1_455 H6B O15 3.5870 no . 1_455 H6B H5B 3.5590 no . 2_765 H7A Cl2 3.2091 no . 1_455 H7A O5 2.5438 no . 1_455 H7A O7 2.7831 no . 1_455 H7A H23 3.2088 no . 1_455 H7B Cl4 3.3727 no . 1_455 H7B O13 2.6931 no . 1_455 H7B O14 3.0409 no . 1_455 H9 O22 3.1630 no . . H9 C73 3.1774 no . . H9 H38B 3.1459 no . 1_565 H10 Cl3 3.4583 no . 2_766 H10 O10 2.3125 no . 2_766 H10 O11 3.4968 no . 2_766 H10 C39 3.2412 no . 1_565 H10 H38B 3.0306 no . 1_565 H10 H39A 2.8659 no . 1_565 H10 H39B 2.7666 no . 1_565 H10 H53B 3.5398 no . 1_565 H11 O9 2.8742 no . 1_455 H11 O10 2.9335 no . 2_766 H11 C39 3.5038 no . 1_565 H11 C40 3.3339 no . 2_656 H11 C70 3.5954 no . 2_656 H11 H39B 2.5407 no . 1_565 H11 H40A 3.2164 no . 2_656 H11 H40B 2.5927 no . 2_656 H11 H53A 3.3512 no . 1_565 H11 H53B 3.1887 no . 1_565 H11 H63B 2.8874 no . 2_656 H11 H70 3.0775 no . 2_656 H12 O9 2.9127 no . 1_455 H12 O22 2.7673 no . 1_455 H12 C29 3.3705 no . 1_455 H12 C30 3.4990 no . 1_455 H12 H29 2.7699 no . 1_455 H12 H30 3.0294 no . 1_455 H12 H40B 3.2949 no . 2_656 H12 H63B 3.2186 no . 2_656 H13 N5 3.1054 no . 1_455 H13 C18 3.0096 no . 1_455 H13 C19 3.1508 no . 1_455 H13 C20 3.0571 no . 1_455 H13 C21 3.5575 no . 1_455 H13 C24 3.5782 no . 1_455 H13 C25 2.8711 no . 1_455 H13 C26 2.8677 no . 1_455 H13 C29 3.1121 no . 1_455 H13 H29 2.6359 no . 1_455 H13 H59 3.2816 no . 1_565 H13 H60 3.2370 no . 1_565 H14 O13 2.5685 no . 1_455 H14 C23 3.2322 no . 1_455 H14 C24 3.0847 no . 1_455 H14 C25 3.3830 no . 1_455 H14 H23 3.5392 no . 1_455 H14 H24 3.3331 no . 1_455 H14 H59 3.0074 no . 1_565 H14 H60 3.3074 no . 1_565 H17A Cl4 3.1387 no . . H17A O13 2.4741 no . . H17A O16 2.9583 no . . H17A O17 3.3442 no . . H17A O18 3.0152 no . . H17B Cl5 3.2981 no . . H17B O17 2.8985 no . . H17B O18 2.8213 no . . H17B O20 3.1533 no . . H17B H66 3.5761 no . 1_655 H19 O5 3.1315 no . 1_455 H19 O22 3.1346 no . . H19 C68 3.2860 no . 2_656 H19 C73 3.1520 no . . H19 H68 2.6871 no . 2_656 H20 O8 2.7225 no . 2_856 H20 O22 3.4694 no . . H20 C73 3.5813 no . . H20 H41B 3.5382 no . 2_756 H20 H68 3.5265 no . 1_655 H20 H68 3.3050 no . 2_656 H21 O8 3.1291 no . 2_856 H21 C68 3.4715 no . 1_655 H21 C69 3.2465 no . 1_655 H21 C70 3.5103 no . 1_655 H21 C70 3.5657 no . 2_756 H21 H22 2.8231 no . 2_856 H21 H63A 3.5721 no . 2_756 H21 H63B 3.5563 no . 2_756 H21 H69 3.4339 no . 1_655 H21 H70 2.9127 no . 2_756 H22 O7 3.4133 no . . H22 O8 3.2768 no . . H22 C69 3.3550 no . 2_756 H22 C70 3.3559 no . 1_655 H22 C71 3.4459 no . 1_655 H22 H21 2.8231 no . 2_856 H22 H22 3.5769 no . 2_856 H22 H63A 3.0312 no . 1_655 H22 H69 2.8321 no . 2_756 H22 H70 3.3609 no . 1_655 H22 H70 3.3994 no . 2_756 H23 O7 2.5498 no . . H23 N12 3.3792 no . 1_655 H23 C45 3.4133 no . 1_655 H23 C64 3.3769 no . 1_655 H23 H7A 3.2088 no . 1_655 H23 H14 3.5392 no . 1_655 H23 H45 2.9345 no . 1_655 H23 H63A 3.1614 no . 1_655 H24 O13 2.9913 no . . H24 O18 2.4252 no . . H24 O20 3.4926 no . . H24 H14 3.3331 no . 1_655 H24 H45 3.0555 no . 1_655 H27A Cl1 2.9166 no . 2_765 H27A O2 2.4676 no . 2_765 H27A O4 2.4029 no . 2_765 H27B O2 3.2417 no . 2_765 H27B O15 2.8911 no . 2_865 H27B C58 3.2315 no . 1_665 H27B H58 2.8758 no . 1_665 H29 O22 2.5693 no . . H29 C12 3.2899 no . 1_655 H29 C13 3.2291 no . 1_655 H29 H12 2.7699 no . 1_655 H29 H13 2.6359 no . 1_655 H30 Cl3 3.0623 no . . H30 O9 2.6552 no . . H30 O11 3.3334 no . . H30 O12 2.7432 no . . H30 O22 3.1482 no . . H30 C12 3.5574 no . 1_655 H30 H12 3.0294 no . 1_655 H30 H53A 3.2335 no . 1_665 H31 Cl3 3.5439 no . . H31 O12 2.4650 no . . H31 N11 3.5598 no . 1_665 H31 C54 3.4452 no . 1_665 H31 C65 3.4343 no . 1_665 H31 H37B 3.5233 no . 1_565 H31 H53A 3.2515 no . 1_665 H31 H65 3.0999 no . 1_665 H32 O19 3.0888 no . 1_565 H32 C55 3.2641 no . 1_665 H32 C56 3.3613 no . 1_665 H32 C65 3.4210 no . 1_665 H32 H43B 2.9340 no . 1_565 H32 H50 2.8269 no . 1_565 H32 H55 3.3933 no . 1_665 H32 H56 3.5511 no . 1_665 H32 H65 2.6287 no . 1_665 H32 H66 3.5360 no . 1_665 H33 O16 3.5347 no . 2_865 H33 O21 2.8417 no . 2_865 H33 C50 3.1692 no . 1_565 H33 C56 3.5904 no . 1_665 H33 H43A 3.2186 no . 1_565 H33 H43B 3.4663 no . 1_565 H33 H49 3.4277 no . 1_565 H33 H50 2.4002 no . 1_565 H33 H56 3.3098 no . 1_665 H34 Cl1 3.4811 no . 2_765 H34 Cl4 3.4797 no . 2_865 H34 O2 2.6569 no . 2_765 H34 O3 3.4744 no . 2_765 H34 O14 3.0433 no . 2_865 H34 O15 3.2202 no . 2_865 H34 O16 3.5560 no . 2_865 H34 C57 3.5250 no . 1_665 H34 H57 3.3478 no . 1_665 H37B O3 3.4773 no . 2_755 H37B C31 3.0967 no . 1_545 H37B C32 3.3625 no . 1_545 H37B C33 3.5055 no . 1_545 H37B C34 3.4221 no . 1_545 H37B C35 3.1596 no . 1_545 H37B C36 2.9789 no . 1_545 H37B H31 3.5233 no . 1_545 H38A Cl1 3.1080 no . 2_755 H38A O3 2.4534 no . 2_755 H38A O4 2.6726 no . 2_755 H38B O4 3.4055 no . 2_755 H38B C9 3.0635 no . 1_545 H38B C10 2.9663 no . 1_545 H38B C16 3.5859 no . 1_545 H38B H9 3.1459 no . 1_545 H38B H10 3.0306 no . 1_545 H39A Cl3 3.4016 no . 2_756 H39A O10 3.0382 no . 2_756 H39A O11 2.8567 no . 2_756 H39A C10 3.4867 no . 1_545 H39A H10 2.8659 no . 1_545 H39B O9 2.9100 no . 1_445 H39B O10 2.8794 no . 2_756 H39B C10 3.2779 no . 1_545 H39B C11 3.0928 no . 1_545 H39B C16 3.4846 no . 1_545 H39B H10 2.7666 no . 1_545 H39B H11 2.5407 no . 1_545 H40A Cl3 3.1227 no . 1_445 H40A O9 3.0456 no . 1_445 H40A O10 2.5877 no . 1_445 H40A O12 3.5066 no . 1_445 H40A H11 3.2164 no . 2_656 H40B Cl3 3.3882 no . 2_756 H40B O9 2.7248 no . 2_756 H40B O10 3.4095 no . 1_445 H40B O10 3.5276 no . 2_756 H40B O11 3.2751 no . 2_756 H40B C11 3.3852 no . 2_656 H40B H11 2.5927 no . 2_656 H40B H12 3.2949 no . 2_656 H41A O11 3.1349 no . 2_756 H41A O22 3.1853 no . 2_756 H41A C73 3.1986 no . 2_756 H41B O8 2.9210 no . 1_455 H41B O22 3.0309 no . 2_756 H41B C73 2.9784 no . 2_756 H41B H20 3.5382 no . 2_756 H42A Cl2 2.9346 no . 1_455 H42A O6 2.7140 no . 1_455 H42A O7 2.5421 no . 1_455 H42A O8 3.1318 no . 1_455 H42B O6 3.2784 no . 1_455 H42B H66 3.3583 no . 1_655 H43A O3 2.4445 no . 2_755 H43A C32 3.3977 no . 1_545 H43A C33 3.1188 no . 1_545 H43A C34 3.4822 no . 1_545 H43A H33 3.2186 no . 1_545 H43B C32 3.0312 no . 1_545 H43B C33 3.3601 no . 1_545 H43B H32 2.9340 no . 1_545 H43B H33 3.4663 no . 1_545 H45 Cl5 3.2839 no . 1_455 H45 O18 2.4628 no . 1_455 H45 O19 3.4124 no . 1_455 H45 O20 3.1132 no . 1_455 H45 C23 3.5860 no . 1_455 H45 H23 2.9345 no . 1_455 H45 H24 3.0555 no . 1_455 H46 Cl4 3.3118 no . 1_455 H46 Cl5 3.2059 no . 1_455 H46 O14 2.7540 no . 1_455 H46 O16 3.0175 no . 1_455 H46 O18 2.6389 no . 1_455 H46 O20 3.5736 no . 1_455 H46 O21 2.8864 no . 1_455 H46 H1B 3.0748 no . . H47 Cl1 3.1902 no . . H47 O1 3.4084 no . . H47 O2 2.8420 no . . H47 O3 2.8015 no . . H47 O14 3.2879 no . 1_455 H47 H1A 3.0050 no . . H47 H1B 3.3337 no . . H48 Cl1 3.2361 no . . H48 O1 2.8581 no . . H48 O3 2.5787 no . . H48 C55 3.1066 no . 2_755 H48 C56 3.2484 no . 2_755 H48 H55 2.8980 no . 2_755 H48 H56 3.1695 no . 2_755 H49 Cl5 3.4898 no . . H49 O17 2.7722 no . . H49 O19 3.0785 no . . H49 O19 3.5483 no . 2_855 H49 O20 3.3658 no . . H49 O21 2.6941 no . 2_855 H49 H33 3.4277 no . 1_545 H49 H55 3.3293 no . 2_755 H49 H56 3.3137 no . 2_755 H50 O19 3.5762 no . . H50 C32 3.1343 no . 1_545 H50 C33 2.9197 no . 1_545 H50 H32 2.8269 no . 1_545 H50 H33 2.4002 no . 1_545 H53A Cl3 3.4024 no . 1_445 H53A O9 2.5120 no . 1_445 H53A O12 3.4633 no . 1_445 H53A C11 3.4608 no . 1_545 H53A H11 3.3512 no . 1_545 H53A H30 3.2335 no . 1_445 H53A H31 3.2515 no . 1_445 H53B C10 3.3320 no . 1_545 H53B C11 2.9616 no . 1_545 H53B C12 3.4575 no . 1_545 H53B C15 3.4976 no . 1_545 H53B C16 2.9475 no . 1_545 H53B H10 3.5398 no . 1_545 H53B H11 3.1887 no . 1_545 H55 O19 2.7646 no . 1_455 H55 O20 3.3054 no . 1_455 H55 H32 3.3933 no . 1_445 H55 H48 2.8980 no . 2_755 H55 H49 3.3293 no . 2_755 H56 Cl5 3.3567 no . 2_755 H56 O1 3.4485 no . 2_755 H56 O16 3.4422 no . 2_755 H56 O17 2.5755 no . 2_755 H56 O19 3.4099 no . 1_455 H56 O21 3.0240 no . 2_755 H56 C32 3.5637 no . 1_445 H56 C33 3.4126 no . 1_445 H56 H3B 3.5116 no . 2_755 H56 H32 3.5511 no . 1_445 H56 H33 3.3098 no . 1_445 H56 H48 3.1695 no . 2_755 H56 H49 3.3137 no . 2_755 H57 Cl4 3.1160 no . 2_755 H57 O1 3.5851 no . 2_755 H57 O15 2.5985 no . 2_755 H57 O16 2.6086 no . 2_755 H57 O17 3.4702 no . 2_755 H57 C3 3.2030 no . 2_755 H57 C4 3.3926 no . 2_755 H57 C34 3.3953 no . 1_445 H57 H3A 3.2965 no . 2_755 H57 H3B 2.5575 no . 2_755 H57 H4B 2.8383 no . 2_755 H57 H34 3.3478 no . 1_445 H58 O15 2.9013 no . 1_445 H58 O15 2.8933 no . 2_755 H58 C4 3.2963 no . 1_445 H58 H4A 2.7180 no . 1_445 H58 H4B 2.9786 no . 1_445 H58 H4B 2.7460 no . 2_755 H58 H27B 2.8758 no . 1_445 H58 H58 2.6942 no . 2_645 H59 Cl4 3.4019 no . 1_445 H59 O13 2.8109 no . 1_445 H59 O15 2.9325 no . 1_445 H59 C13 3.4262 no . 1_545 H59 C14 3.2592 no . 1_545 H59 H4A 2.7140 no . 1_445 H59 H13 3.2816 no . 1_545 H59 H14 3.0074 no . 1_545 H60 C11 3.3935 no . 1_545 H60 C12 3.1408 no . 1_545 H60 C13 2.8586 no . 1_545 H60 C14 2.8917 no . 1_545 H60 C15 3.1653 no . 1_545 H60 C16 3.3917 no . 1_545 H60 H13 3.2370 no . 1_545 H60 H14 3.3074 no . 1_545 H63A Cl2 3.3251 no . 1_455 H63A O7 2.9037 no . 1_455 H63A O8 2.6514 no . 1_455 H63A C22 3.5319 no . 1_455 H63A H21 3.5721 no . 2_756 H63A H22 3.0312 no . 1_455 H63A H23 3.1614 no . 1_455 H63B C11 3.1929 no . 2_656 H63B C12 3.3694 no . 2_656 H63B H11 2.8874 no . 2_656 H63B H12 3.2186 no . 2_656 H63B H21 3.5563 no . 2_756 H65 O19 3.3729 no . 1_455 H65 O20 3.3556 no . 1_455 H65 C31 3.5967 no . 1_445 H65 C32 3.3729 no . 1_445 H65 H31 3.0999 no . 1_445 H65 H32 2.6287 no . 1_445 H66 O6 2.9584 no . 1_355 H66 H17B 3.5761 no . 1_455 H66 H32 3.5360 no . 1_445 H66 H42B 3.3583 no . 1_455 H67 Cl2 3.3706 no . 1_355 H67 O6 2.4871 no . 1_355 H67 O8 3.3029 no . 1_355 H68 Cl2 3.5370 no . 2_756 H68 O5 2.8175 no . 2_756 H68 O8 3.2192 no . 2_756 H68 C19 3.2088 no . 2_656 H68 C20 3.5319 no . 2_656 H68 H19 2.6871 no . 2_656 H68 H20 3.5265 no . 1_455 H68 H20 3.3050 no . 2_656 H69 Cl2 3.4235 no . 2_756 H69 O5 2.5560 no . 2_756 H69 O8 3.3392 no . 2_756 H69 N4 3.5689 no . 2_656 H69 C8 3.3789 no . 2_656 H69 C10 3.4621 no . 2_656 H69 C15 3.2655 no . 2_656 H69 C16 3.3016 no . 2_656 H69 C22 3.4168 no . 2_756 H69 H21 3.4339 no . 1_455 H69 H22 2.8321 no . 2_756 H70 C11 2.9378 no . 2_656 H70 C12 3.3558 no . 2_656 H70 C16 3.1553 no . 2_656 H70 C21 3.3817 no . 2_756 H70 H11 3.0775 no . 2_656 H70 H21 2.9127 no . 2_756 H70 H22 3.3609 no . 1_455 H70 H22 3.3994 no . 2_756 #============================================================================== #============================================================================== # 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 949707' ####################################################################### # # 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_6-MeOTQEN-Cd(ClO4)2-130404 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C48 H52 Cd Cl2 N6 O14' _chemical_formula_moiety 'C48 H52 Cd Cl2 N6 O14' _chemical_formula_weight 1120.29 _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 11.0062(17) _cell_length_b 11.1912(17) _cell_length_c 20.600(4) _cell_angle_alpha 78.273(5) _cell_angle_beta 79.581(5) _cell_angle_gamma 74.864(5) _cell_volume 2376.2(7) _cell_formula_units_Z 2 _cell_measurement_reflns_used 6439 _cell_measurement_theta_min 3.02 _cell_measurement_theta_max 27.49 _cell_measurement_temperature 153 #------------------------------------------------------------------------------ _exptl_crystal_description unknown _exptl_crystal_colour colorless _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.566 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1152.00 _exptl_absorpt_coefficient_mu 0.648 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.829 _exptl_absorpt_correction_T_max 0.937 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 153 _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 23551 _diffrn_reflns_av_R_equivalents 0.0176 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_max 0.980 _diffrn_measured_fraction_theta_full 0.980 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -26 _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 10707 _reflns_number_gt 10055 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0408 _refine_ls_wR_factor_ref 0.1137 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment refxyz _refine_ls_number_reflns 10707 _refine_ls_number_parameters 828 _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0652P)^2^+2.5647P] 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 1.420 _refine_diff_density_min -1.060 _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 0.741243(15) 1.077028(15) 0.757806(8) 0.02174(7) Uani 1.0 2 d . . . Cl1 Cl 0.49340(7) 0.60867(7) 0.86207(4) 0.03685(16) Uani 1.0 2 d . . . Cl2 Cl 1.06185(8) 0.50792(9) 0.64317(4) 0.04732(19) Uani 1.0 2 d . . . O1 O 0.5286(3) 0.62491(19) 0.64200(14) 0.0504(7) Uani 1.0 2 d . . . O2 O 1.28488(18) 0.85950(19) 0.51686(10) 0.0331(4) Uani 1.0 2 d . . . O3 O 1.0269(2) 0.43325(18) 0.84815(12) 0.0393(5) Uani 1.0 2 d . . . O4 O 0.16009(19) 1.0397(2) 0.97557(11) 0.0371(5) Uani 1.0 2 d . . . O5 O 0.6199(3) 0.5353(3) 0.86232(17) 0.0603(8) Uani 1.0 2 d . . . O6 O 0.4933(4) 0.7371(3) 0.8374(2) 0.0855(11) Uani 1.0 2 d . . . O7 O 0.4307(3) 0.5621(3) 0.82111(16) 0.0651(9) Uani 1.0 2 d . . . O8 O 0.4283(4) 0.5997(5) 0.92757(17) 0.0982(15) Uani 1.0 2 d . . . O9 O 1.1604(4) 0.5462(4) 0.5981(3) 0.1106(17) Uani 1.0 2 d . . . O10 O 1.0876(4) 0.3908(5) 0.6814(3) 0.133(3) Uani 1.0 2 d . . . O11 O 0.9897(7) 0.6100(6) 0.6773(3) 0.155(3) Uani 1.0 2 d . . . O12 O 0.9599(7) 0.5180(6) 0.6108(4) 0.175(4) Uani 1.0 2 d . . . O13 O 0.2400(4) 0.4595(3) 0.97547(19) 0.0756(9) Uani 1.0 2 d . . . O14 O 0.6274(4) 0.6346(4) 0.4531(3) 0.0871(12) Uani 1.0 2 d . . . N1 N 0.6281(2) 1.28323(19) 0.71785(11) 0.0264(5) Uani 1.0 2 d . . . N2 N 0.8495(2) 1.2090(2) 0.79054(11) 0.0264(5) Uani 1.0 2 d . . . N3 N 0.56759(19) 1.05808(19) 0.71708(10) 0.0235(4) Uani 1.0 2 d . . . N4 N 0.8390(2) 1.13042(19) 0.64167(10) 0.0239(4) Uani 1.0 2 d . . . N5 N 0.92598(19) 0.95192(19) 0.79280(10) 0.0234(4) Uani 1.0 2 d . . . N6 N 0.6434(2) 1.1069(2) 0.87115(10) 0.0251(5) Uani 1.0 2 d . . . C1 C 0.6614(3) 1.3691(3) 0.75417(15) 0.0314(6) Uani 1.0 2 d . . . C2 C 0.8039(3) 1.3390(3) 0.75566(15) 0.0310(6) Uani 1.0 2 d . . . C3 C 0.4943(3) 1.2755(3) 0.73535(14) 0.0291(6) Uani 1.0 2 d . . . C4 C 0.4742(3) 1.1608(3) 0.71376(13) 0.0255(5) Uani 1.0 2 d . . . C5 C 0.3593(3) 1.1660(3) 0.69060(14) 0.0309(6) Uani 1.0 2 d . . . C6 C 0.3425(3) 1.0612(3) 0.67241(15) 0.0318(6) Uani 1.0 2 d . . . C7 C 0.4287(3) 0.8388(3) 0.65679(16) 0.0352(6) Uani 1.0 2 d . . . C8 C 0.5289(3) 0.7366(3) 0.65764(16) 0.0357(7) Uani 1.0 2 d . . . C9 C 0.6464(3) 0.7421(3) 0.67493(15) 0.0317(6) Uani 1.0 2 d . . . C10 C 0.6578(3) 0.8477(3) 0.69440(13) 0.0277(5) Uani 1.0 2 d . . . C11 C 0.5545(3) 0.9533(3) 0.69670(12) 0.0241(5) Uani 1.0 2 d . . . C12 C 0.4399(3) 0.9498(3) 0.67516(13) 0.0277(5) Uani 1.0 2 d . . . C13 C 0.4082(6) 0.6109(4) 0.6298(4) 0.0788(19) Uani 1.0 2 d . . . C14 C 0.6608(3) 1.3154(3) 0.64478(14) 0.0296(6) Uani 1.0 2 d . . . C15 C 0.7922(3) 1.2488(3) 0.61599(13) 0.0264(5) Uani 1.0 2 d . . . C16 C 0.8549(3) 1.3140(3) 0.55967(14) 0.0327(6) Uani 1.0 2 d . . . C17 C 0.9685(3) 1.2555(3) 0.52919(14) 0.0336(6) Uani 1.0 2 d . . . C18 C 1.1355(3) 1.0595(3) 0.52157(13) 0.0277(5) Uani 1.0 2 d . . . C19 C 1.1772(3) 0.9353(3) 0.54399(12) 0.0262(5) Uani 1.0 2 d . . . C20 C 1.1068(3) 0.8728(3) 0.59917(13) 0.0257(5) Uani 1.0 2 d . . . C21 C 0.9982(3) 0.9375(3) 0.63167(12) 0.0249(5) Uani 1.0 2 d . . . C22 C 0.9516(3) 1.0676(3) 0.60967(12) 0.0223(5) Uani 1.0 2 d . . . C23 C 1.0201(3) 1.1284(3) 0.55344(12) 0.0254(5) Uani 1.0 2 d . . . C24 C 1.3631(3) 0.9182(4) 0.46391(17) 0.0416(7) Uani 1.0 2 d . . . C25 C 0.9840(3) 1.1548(3) 0.76927(14) 0.0284(6) Uani 1.0 2 d . . . C26 C 1.0168(3) 1.0130(3) 0.78742(12) 0.0258(5) Uani 1.0 2 d . . . C27 C 1.1424(3) 0.9498(3) 0.79574(15) 0.0332(6) Uani 1.0 2 d . . . C28 C 1.1755(3) 0.8214(3) 0.80622(15) 0.0351(6) Uani 1.0 2 d . . . C29 C 1.1091(3) 0.6207(3) 0.82607(15) 0.0332(6) Uani 1.0 2 d . . . C30 C 1.0121(3) 0.5605(3) 0.83577(14) 0.0304(6) Uani 1.0 2 d . . . C31 C 0.8848(3) 0.6301(3) 0.83483(14) 0.0302(6) Uani 1.0 2 d . . . C32 C 0.8571(3) 0.7578(3) 0.82144(13) 0.0265(5) Uani 1.0 2 d . . . C33 C 0.9543(3) 0.8232(3) 0.80855(12) 0.0233(5) Uani 1.0 2 d . . . C34 C 1.0815(3) 0.7534(3) 0.81314(13) 0.0282(5) Uani 1.0 2 d . . . C35 C 1.1547(4) 0.3594(4) 0.8467(3) 0.0505(9) Uani 1.0 2 d . . . C36 C 0.8236(3) 1.2002(3) 0.86408(14) 0.0312(6) Uani 1.0 2 d . . . C37 C 0.6912(3) 1.1854(3) 0.89398(13) 0.0269(5) Uani 1.0 2 d . . . C38 C 0.6261(3) 1.2520(3) 0.94585(13) 0.0302(6) Uani 1.0 2 d . . . C39 C 0.5065(3) 1.2403(3) 0.97327(13) 0.0300(6) Uani 1.0 2 d . . . C40 C 0.3275(3) 1.1431(3) 0.97713(13) 0.0284(5) Uani 1.0 2 d . . . C41 C 0.2802(3) 1.0596(3) 0.95513(13) 0.0276(5) Uani 1.0 2 d . . . C42 C 0.3555(3) 0.9851(3) 0.90781(13) 0.0272(5) Uani 1.0 2 d . . . C43 C 0.4741(3) 1.0007(3) 0.88054(13) 0.0254(5) Uani 1.0 2 d . . . C44 C 0.5250(3) 1.0897(3) 0.90028(12) 0.0232(5) Uani 1.0 2 d . . . C45 C 0.4513(3) 1.1586(3) 0.95052(12) 0.0254(5) Uani 1.0 2 d . . . C46 C 0.0787(4) 1.1187(4) 1.0195(2) 0.0458(8) Uani 1.0 2 d . . . C47 C 0.1545(5) 0.5585(6) 0.9994(3) 0.0690(13) Uani 1.0 2 d . . . C48 C 0.6964(6) 0.6981(5) 0.4843(3) 0.0825(15) Uani 1.0 2 d . . . H1 H 0.617(3) 1.363(3) 0.7997(16) 0.027(8) Uiso 1.0 2 d . . . H2 H 0.635(3) 1.455(4) 0.7328(16) 0.031(8) Uiso 1.0 2 d . . . H3 H 0.848(3) 1.342(3) 0.7100(15) 0.020(7) Uiso 1.0 2 d . . . H4 H 0.828(4) 1.397(4) 0.7771(17) 0.035(9) Uiso 1.0 2 d . . . H5 H 0.479(3) 1.260(3) 0.7861(15) 0.021(7) Uiso 1.0 2 d . . . H6 H 0.442(4) 1.345(4) 0.7144(17) 0.030(8) Uiso 1.0 2 d . . . H7 H 0.297(4) 1.243(4) 0.6851(17) 0.035(9) Uiso 1.0 2 d . . . H8 H 0.269(4) 1.063(4) 0.6568(19) 0.042(10) Uiso 1.0 2 d . . . H9 H 0.351(4) 0.839(4) 0.6430(19) 0.042(10) Uiso 1.0 2 d . . . H10 H 0.717(3) 0.669(3) 0.6756(15) 0.023(7) Uiso 1.0 2 d . . . H11 H 0.741(3) 0.845(3) 0.7103(16) 0.028(8) Uiso 1.0 2 d . . . H12 H 0.379(5) 0.674(5) 0.597(3) 0.054(12) Uiso 1.0 2 d . . . H13 H 0.418(5) 0.527(5) 0.627(3) 0.071(14) Uiso 1.0 2 d . . . H14 H 0.337(7) 0.641(7) 0.658(4) 0.11(3) Uiso 1.0 2 d . . . H15 H 0.597(4) 1.288(3) 0.6220(17) 0.033(9) Uiso 1.0 2 d . . . H16 H 0.650(3) 1.405(4) 0.6315(16) 0.032(8) Uiso 1.0 2 d . . . H17 H 0.816(4) 1.396(4) 0.5455(19) 0.045(10) Uiso 1.0 2 d . . . H18 H 1.016(4) 1.303(4) 0.4931(18) 0.036(9) Uiso 1.0 2 d . . . H19 H 1.180(3) 1.101(3) 0.4861(16) 0.029(8) Uiso 1.0 2 d . . . H20 H 1.131(3) 0.790(3) 0.6119(16) 0.026(8) Uiso 1.0 2 d . . . H21 H 0.948(3) 0.892(3) 0.6691(15) 0.022(7) Uiso 1.0 2 d . . . H22 H 1.316(4) 0.956(4) 0.420(3) 0.056(12) Uiso 1.0 2 d . . . H23 H 1.387(4) 0.982(4) 0.482(2) 0.049(11) Uiso 1.0 2 d . . . H24 H 1.442(4) 0.850(4) 0.452(2) 0.057(12) Uiso 1.0 2 d . . . H25 H 1.042(3) 1.184(3) 0.7883(16) 0.027(8) Uiso 1.0 2 d . . . H26 H 1.006(4) 1.172(3) 0.7221(18) 0.034(9) Uiso 1.0 2 d . . . H27 H 1.199(4) 1.001(4) 0.7906(19) 0.043(10) Uiso 1.0 2 d . . . H28 H 1.262(4) 0.774(4) 0.8085(17) 0.033(9) Uiso 1.0 2 d . . . H29 H 1.196(4) 0.574(4) 0.828(2) 0.054(11) Uiso 1.0 2 d . . . H30 H 0.824(4) 0.588(4) 0.8412(17) 0.033(9) Uiso 1.0 2 d . . . H31 H 0.778(4) 0.803(4) 0.8175(17) 0.033(9) Uiso 1.0 2 d . . . H32 H 1.147(4) 0.280(5) 0.857(3) 0.055(12) Uiso 1.0 2 d . . . H33 H 1.196(5) 0.376(4) 0.803(3) 0.059(13) Uiso 1.0 2 d . . . H34 H 1.193(4) 0.374(4) 0.882(2) 0.050(11) Uiso 1.0 2 d . . . H35 H 0.883(4) 1.129(4) 0.8860(18) 0.039(9) Uiso 1.0 2 d . . . H36 H 0.837(3) 1.268(4) 0.8761(17) 0.032(8) Uiso 1.0 2 d . . . H37 H 0.671(4) 1.309(3) 0.9607(17) 0.033(9) Uiso 1.0 2 d . . . H38 H 0.456(4) 1.290(3) 1.0082(17) 0.033(9) Uiso 1.0 2 d . . . H39 H 0.280(4) 1.196(4) 1.0110(18) 0.037(9) Uiso 1.0 2 d . . . H40 H 0.327(3) 0.923(3) 0.8973(16) 0.029(8) Uiso 1.0 2 d . . . H41 H 0.522(3) 0.953(3) 0.8523(17) 0.027(8) Uiso 1.0 2 d . . . H42 H 0.068(4) 1.202(5) 0.996(2) 0.053(12) Uiso 1.0 2 d . . . H43 H 0.001(5) 1.096(4) 1.026(2) 0.053(11) Uiso 1.0 2 d . . . H44 H 0.116(4) 1.107(4) 1.058(3) 0.050(11) Uiso 1.0 2 d . . . H45 H 0.170(3) 0.649(3) 0.9712(16) 0.028(8) Uiso 1.0 2 d . . . H46 H 0.169(8) 0.593(8) 1.044(5) 0.16(3) Uiso 1.0 2 d . . . H47 H 0.085(6) 0.518(6) 1.018(3) 0.11(2) 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 Cd1 0.02172(10) 0.01951(10) 0.02362(10) -0.00385(7) -0.00214(7) -0.00477(7) Cl1 0.0331(4) 0.0378(4) 0.0419(4) -0.0053(3) -0.0008(3) -0.0193(3) Cl2 0.0500(5) 0.0581(5) 0.0355(4) -0.0275(4) -0.0045(4) 0.0068(4) O1 0.0542(14) 0.0228(10) 0.0842(18) -0.0050(10) -0.0437(14) -0.0065(11) O2 0.0266(10) 0.0367(11) 0.0312(10) -0.0008(8) 0.0031(8) -0.0097(8) O3 0.0416(12) 0.0242(10) 0.0503(13) -0.0018(9) -0.0110(10) -0.0050(9) O4 0.0261(10) 0.0454(12) 0.0416(11) -0.0121(9) 0.0045(9) -0.0143(10) O5 0.0368(13) 0.0547(15) 0.098(3) -0.0037(11) -0.0260(14) -0.0260(15) O6 0.109(3) 0.0362(15) 0.103(3) -0.0070(16) -0.003(3) -0.0154(16) O7 0.0348(13) 0.085(2) 0.085(2) 0.0087(13) -0.0188(13) -0.0553(18) O8 0.113(3) 0.148(4) 0.065(2) -0.087(3) 0.042(2) -0.065(3) O9 0.069(3) 0.077(3) 0.141(4) -0.0095(19) 0.034(3) 0.031(3) O10 0.054(2) 0.116(4) 0.155(4) 0.005(2) 0.009(3) 0.094(3) O11 0.160(6) 0.130(5) 0.121(5) 0.007(4) 0.043(4) -0.006(4) O12 0.178(6) 0.148(5) 0.232(7) -0.102(5) -0.147(6) 0.088(5) O13 0.075(3) 0.0604(19) 0.093(3) -0.0168(16) -0.0091(18) -0.0188(17) O14 0.068(2) 0.077(3) 0.126(4) -0.0334(18) 0.013(2) -0.042(3) N1 0.0258(11) 0.0206(10) 0.0301(11) -0.0027(8) 0.0013(9) -0.0062(8) N2 0.0262(11) 0.0250(10) 0.0294(11) -0.0094(9) 0.0023(9) -0.0088(9) N3 0.0218(10) 0.0238(10) 0.0228(10) -0.0030(8) -0.0010(8) -0.0040(8) N4 0.0249(10) 0.0200(10) 0.0248(10) -0.0039(8) -0.0006(8) -0.0035(8) N5 0.0215(10) 0.0244(10) 0.0240(10) -0.0055(8) -0.0018(8) -0.0042(8) N6 0.0274(11) 0.0249(10) 0.0244(10) -0.0079(9) -0.0010(8) -0.0068(8) C1 0.0339(14) 0.0184(12) 0.0402(15) -0.0034(10) 0.0009(12) -0.0098(11) C2 0.0349(14) 0.0219(12) 0.0381(15) -0.0107(11) 0.0006(12) -0.0089(11) C3 0.0238(12) 0.0240(12) 0.0353(14) 0.0009(10) -0.0000(11) -0.0071(11) C4 0.0221(12) 0.0253(12) 0.0260(12) -0.0026(10) -0.0007(10) -0.0030(9) C5 0.0232(12) 0.0290(13) 0.0347(14) 0.0012(10) -0.0037(11) -0.0020(11) C6 0.0236(13) 0.0322(14) 0.0376(15) -0.0042(11) -0.0087(11) -0.0003(11) C7 0.0341(15) 0.0289(14) 0.0458(16) -0.0083(12) -0.0199(13) 0.0006(12) C8 0.0412(16) 0.0233(13) 0.0461(17) -0.0091(12) -0.0198(13) 0.0007(11) C9 0.0311(14) 0.0241(12) 0.0404(15) -0.0014(11) -0.0145(12) -0.0043(11) C10 0.0259(13) 0.0270(12) 0.0304(13) -0.0050(10) -0.0073(10) -0.0034(10) C11 0.0239(12) 0.0236(12) 0.0238(11) -0.0059(10) -0.0042(9) -0.0004(9) C12 0.0240(12) 0.0267(12) 0.0311(13) -0.0048(10) -0.0078(10) 0.0005(10) C13 0.073(3) 0.0249(17) 0.158(6) -0.0054(18) -0.083(4) -0.007(3) C14 0.0302(13) 0.0216(12) 0.0308(13) 0.0000(10) -0.0001(11) -0.0019(10) C15 0.0275(13) 0.0221(11) 0.0276(12) -0.0038(10) -0.0028(10) -0.0031(10) C16 0.0354(15) 0.0212(12) 0.0352(14) -0.0041(11) -0.0011(12) 0.0029(10) C17 0.0351(15) 0.0284(13) 0.0328(14) -0.0102(11) 0.0021(12) 0.0025(11) C18 0.0262(13) 0.0335(13) 0.0224(12) -0.0087(11) 0.0010(10) -0.0039(10) C19 0.0220(12) 0.0326(13) 0.0237(12) -0.0033(10) -0.0023(10) -0.0084(10) C20 0.0273(13) 0.0224(12) 0.0253(12) -0.0017(10) -0.0049(10) -0.0032(9) C21 0.0264(12) 0.0240(12) 0.0225(11) -0.0055(10) -0.0008(10) -0.0022(9) C22 0.0237(12) 0.0224(11) 0.0203(11) -0.0044(9) -0.0032(9) -0.0032(9) C23 0.0247(12) 0.0270(12) 0.0238(12) -0.0067(10) -0.0028(10) -0.0022(9) C24 0.0307(15) 0.0503(19) 0.0403(17) -0.0088(14) 0.0103(13) -0.0140(14) C25 0.0244(12) 0.0270(13) 0.0353(14) -0.0107(10) 0.0007(11) -0.0066(11) C26 0.0227(12) 0.0311(13) 0.0243(12) -0.0083(10) -0.0005(9) -0.0056(10) C27 0.0230(13) 0.0387(15) 0.0396(15) -0.0122(12) -0.0047(11) -0.0031(12) C28 0.0206(13) 0.0403(16) 0.0417(16) -0.0043(11) -0.0075(11) -0.0013(12) C29 0.0285(14) 0.0309(14) 0.0370(15) -0.0000(11) -0.0078(11) -0.0041(11) C30 0.0331(14) 0.0249(12) 0.0309(13) -0.0021(11) -0.0067(11) -0.0032(10) C31 0.0293(13) 0.0279(13) 0.0340(14) -0.0076(11) -0.0060(11) -0.0039(11) C32 0.0225(12) 0.0283(13) 0.0281(12) -0.0046(10) -0.0031(10) -0.0052(10) C33 0.0221(11) 0.0264(12) 0.0206(11) -0.0039(9) -0.0028(9) -0.0043(9) C34 0.0247(12) 0.0296(13) 0.0284(13) -0.0038(10) -0.0041(10) -0.0029(10) C35 0.050(2) 0.0304(16) 0.073(3) 0.0074(14) -0.031(2) -0.0145(16) C36 0.0305(14) 0.0373(15) 0.0312(14) -0.0131(12) -0.0004(11) -0.0147(12) C37 0.0296(13) 0.0282(12) 0.0249(12) -0.0099(10) -0.0021(10) -0.0067(10) C38 0.0359(14) 0.0315(13) 0.0277(13) -0.0128(12) -0.0015(11) -0.0112(11) C39 0.0343(14) 0.0311(13) 0.0261(12) -0.0077(11) -0.0012(11) -0.0107(10) C40 0.0279(13) 0.0299(13) 0.0262(12) -0.0050(11) 0.0004(10) -0.0074(10) C41 0.0240(12) 0.0311(13) 0.0262(12) -0.0062(10) -0.0025(10) -0.0025(10) C42 0.0287(13) 0.0275(12) 0.0272(12) -0.0085(10) -0.0050(10) -0.0051(10) C43 0.0278(13) 0.0251(12) 0.0231(12) -0.0063(10) -0.0009(10) -0.0058(10) C44 0.0254(12) 0.0223(11) 0.0219(11) -0.0055(9) -0.0028(9) -0.0037(9) C45 0.0276(13) 0.0247(12) 0.0229(11) -0.0046(10) -0.0025(10) -0.0043(9) C46 0.0314(16) 0.052(2) 0.053(2) -0.0123(15) 0.0120(15) -0.0200(17) C47 0.059(3) 0.091(4) 0.068(3) -0.029(3) 0.010(3) -0.037(3) C48 0.094(4) 0.071(3) 0.096(4) -0.028(3) -0.023(3) -0.021(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 N1 2.3773(19) yes . . Cd1 N2 2.381(3) yes . . Cd1 N3 2.295(3) yes . . Cd1 N4 2.462(2) yes . . Cd1 N5 2.291(2) yes . . Cd1 N6 2.438(2) yes . . Cl1 O5 1.420(3) yes . . Cl1 O6 1.423(4) yes . . Cl1 O7 1.427(4) yes . . Cl1 O8 1.406(4) yes . . Cl2 O9 1.392(5) yes . . Cl2 O10 1.374(5) yes . . Cl2 O11 1.442(6) yes . . Cl2 O12 1.375(8) yes . . O1 C8 1.353(4) yes . . O1 C13 1.446(7) yes . . O2 C19 1.365(3) yes . . O2 C24 1.423(4) yes . . O3 C30 1.366(4) yes . . O3 C35 1.432(5) yes . . O4 C41 1.374(4) yes . . O4 C46 1.422(5) yes . . O13 C47 1.365(6) yes . . O14 C48 1.463(9) yes . . N1 C1 1.481(5) yes . . N1 C3 1.473(4) yes . . N1 C14 1.475(4) yes . . N2 C2 1.486(4) yes . . N2 C25 1.469(4) yes . . N2 C36 1.478(4) yes . . N3 C4 1.326(3) yes . . N3 C11 1.372(4) yes . . N4 C15 1.325(3) yes . . N4 C22 1.379(3) yes . . N5 C26 1.328(4) yes . . N5 C33 1.375(4) yes . . N6 C37 1.330(5) yes . . N6 C44 1.377(4) yes . . C1 C2 1.520(5) yes . . C3 C4 1.520(5) yes . . C4 C5 1.414(5) yes . . C5 C6 1.366(5) yes . . C6 C12 1.415(4) yes . . C7 C8 1.366(4) yes . . C7 C12 1.411(5) yes . . C8 C9 1.421(5) yes . . C9 C10 1.365(5) yes . . C10 C11 1.411(4) yes . . C11 C12 1.422(4) yes . . C14 C15 1.518(4) yes . . C15 C16 1.409(4) yes . . C16 C17 1.357(4) yes . . C17 C23 1.410(4) yes . . C18 C19 1.356(4) yes . . C18 C23 1.425(4) yes . . C19 C20 1.422(4) yes . . C20 C21 1.363(4) yes . . C21 C22 1.420(4) yes . . C22 C23 1.416(4) yes . . C25 C26 1.515(4) yes . . C26 C27 1.402(4) yes . . C27 C28 1.369(5) yes . . C28 C34 1.408(5) yes . . C29 C30 1.370(5) yes . . C29 C34 1.415(4) yes . . C30 C31 1.416(4) yes . . C31 C32 1.362(4) yes . . C32 C33 1.406(5) yes . . C33 C34 1.423(4) yes . . C36 C37 1.513(4) yes . . C37 C38 1.407(4) yes . . C38 C39 1.364(4) yes . . C39 C45 1.411(5) yes . . C40 C41 1.364(5) yes . . C40 C45 1.415(4) yes . . C41 C42 1.418(4) yes . . C42 C43 1.365(4) yes . . C43 C44 1.418(5) yes . . C44 C45 1.421(4) yes . . C1 H1 0.98(3) no . . C1 H2 0.96(4) no . . C2 H3 0.98(3) no . . C2 H4 0.97(5) no . . C3 H5 1.01(3) no . . C3 H6 0.91(3) no . . C5 H7 0.95(4) no . . C6 H8 0.92(5) no . . C7 H9 0.94(5) no . . C9 H10 0.97(3) no . . C10 H11 1.02(4) no . . C13 H12 0.91(4) no . . C13 H13 0.93(6) no . . C13 H14 0.92(7) no . . C14 H15 1.05(4) no . . C14 H16 0.97(4) no . . C16 H17 0.92(4) no . . C17 H18 0.98(4) no . . C18 H19 0.91(3) no . . C20 H20 0.89(4) no . . C21 H21 0.99(3) no . . C24 H22 1.07(5) no . . C24 H23 0.98(5) no . . C24 H24 1.02(4) no . . C25 H25 0.96(4) no . . C25 H26 0.95(4) no . . C27 H27 0.93(5) no . . C28 H28 0.96(4) no . . C29 H29 0.96(4) no . . C31 H30 0.89(4) no . . C32 H31 0.90(4) no . . C35 H32 0.89(5) no . . C35 H33 0.94(5) no . . C35 H34 0.97(5) no . . C36 H35 0.97(4) no . . C36 H36 0.90(4) no . . C38 H37 1.02(4) no . . C39 H38 1.00(4) no . . C40 H39 0.99(4) no . . C42 H40 0.91(4) no . . C43 H41 0.87(4) no . . C46 H42 0.95(5) no . . C46 H43 0.94(5) no . . C46 H44 0.93(5) no . . C47 H45 1.10(4) no . . C47 H46 1.12(10) no . . C47 H47 0.97(7) 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 N2 76.23(8) yes . . . N1 Cd1 N3 72.79(8) yes . . . N1 Cd1 N4 73.94(7) yes . . . N1 Cd1 N5 147.03(9) yes . . . N1 Cd1 N6 88.94(7) yes . . . N2 Cd1 N3 148.40(7) yes . . . N2 Cd1 N4 88.72(8) yes . . . N2 Cd1 N5 72.76(8) yes . . . N2 Cd1 N6 74.08(8) yes . . . N3 Cd1 N4 88.66(8) yes . . . N3 Cd1 N5 138.85(8) yes . . . N3 Cd1 N6 99.05(8) yes . . . N4 Cd1 N5 94.28(7) yes . . . N4 Cd1 N6 158.33(8) yes . . . N5 Cd1 N6 93.09(7) yes . . . O5 Cl1 O6 110.3(3) yes . . . O5 Cl1 O7 108.78(19) yes . . . O5 Cl1 O8 109.8(3) yes . . . O6 Cl1 O7 110.4(3) yes . . . O6 Cl1 O8 108.3(3) yes . . . O7 Cl1 O8 109.2(3) yes . . . O9 Cl2 O10 118.2(3) yes . . . O9 Cl2 O11 109.6(4) yes . . . O9 Cl2 O12 110.3(4) yes . . . O10 Cl2 O11 116.8(3) yes . . . O10 Cl2 O12 108.4(4) yes . . . O11 Cl2 O12 89.8(4) yes . . . C8 O1 C13 116.2(3) yes . . . C19 O2 C24 116.8(3) yes . . . C30 O3 C35 116.4(3) yes . . . C41 O4 C46 116.3(3) yes . . . Cd1 N1 C1 106.85(15) yes . . . Cd1 N1 C3 103.22(15) yes . . . Cd1 N1 C14 110.71(14) yes . . . C1 N1 C3 112.9(2) yes . . . C1 N1 C14 111.9(3) yes . . . C3 N1 C14 110.8(3) yes . . . Cd1 N2 C2 107.99(19) yes . . . Cd1 N2 C25 103.66(18) yes . . . Cd1 N2 C36 108.72(19) yes . . . C2 N2 C25 113.3(2) yes . . . C2 N2 C36 112.0(3) yes . . . C25 N2 C36 110.8(3) yes . . . Cd1 N3 C4 114.2(2) yes . . . Cd1 N3 C11 126.08(15) yes . . . C4 N3 C11 119.7(3) yes . . . Cd1 N4 C15 111.69(16) yes . . . Cd1 N4 C22 127.85(15) yes . . . C15 N4 C22 117.9(2) yes . . . Cd1 N5 C26 113.51(15) yes . . . Cd1 N5 C33 126.26(19) yes . . . C26 N5 C33 119.5(2) yes . . . Cd1 N6 C37 111.78(16) yes . . . Cd1 N6 C44 125.78(19) yes . . . C37 N6 C44 118.1(3) yes . . . N1 C1 C2 110.9(3) yes . . . N2 C2 C1 110.9(3) yes . . . N1 C3 C4 110.7(2) yes . . . N3 C4 C3 117.8(3) yes . . . N3 C4 C5 122.1(3) yes . . . C3 C4 C5 120.1(3) yes . . . C4 C5 C6 119.1(3) yes . . . C5 C6 C12 120.5(3) yes . . . C8 C7 C12 120.1(4) yes . . . O1 C8 C7 125.3(4) yes . . . O1 C8 C9 114.2(3) yes . . . C7 C8 C9 120.5(3) yes . . . C8 C9 C10 120.1(3) yes . . . C9 C10 C11 120.8(3) yes . . . N3 C11 C10 119.9(3) yes . . . N3 C11 C12 121.4(2) yes . . . C10 C11 C12 118.7(3) yes . . . C6 C12 C7 123.2(3) yes . . . C6 C12 C11 117.1(3) yes . . . C7 C12 C11 119.7(3) yes . . . N1 C14 C15 115.5(2) yes . . . N4 C15 C14 119.2(3) yes . . . N4 C15 C16 123.0(3) yes . . . C14 C15 C16 117.7(2) yes . . . C15 C16 C17 120.0(3) yes . . . C16 C17 C23 119.1(3) yes . . . C19 C18 C23 119.9(3) yes . . . O2 C19 C18 125.1(3) yes . . . O2 C19 C20 114.3(3) yes . . . C18 C19 C20 120.6(3) yes . . . C19 C20 C21 120.5(3) yes . . . C20 C21 C22 120.5(3) yes . . . N4 C22 C21 119.6(2) yes . . . N4 C22 C23 121.7(2) yes . . . C21 C22 C23 118.7(2) yes . . . C17 C23 C18 122.0(3) yes . . . C17 C23 C22 118.2(3) yes . . . C18 C23 C22 119.8(3) yes . . . N2 C25 C26 111.9(3) yes . . . N5 C26 C25 118.7(3) yes . . . N5 C26 C27 121.9(3) yes . . . C25 C26 C27 119.4(3) yes . . . C26 C27 C28 119.9(3) yes . . . C27 C28 C34 119.8(3) yes . . . C30 C29 C34 119.5(3) yes . . . O3 C30 C29 124.9(3) yes . . . O3 C30 C31 114.7(3) yes . . . C29 C30 C31 120.5(3) yes . . . C30 C31 C32 120.6(3) yes . . . C31 C32 C33 120.6(3) yes . . . N5 C33 C32 120.3(3) yes . . . N5 C33 C34 121.1(3) yes . . . C32 C33 C34 118.6(3) yes . . . C28 C34 C29 122.4(3) yes . . . C28 C34 C33 117.5(3) yes . . . C29 C34 C33 120.0(3) yes . . . N2 C36 C37 114.3(3) yes . . . N6 C37 C36 118.2(3) yes . . . N6 C37 C38 123.1(3) yes . . . C36 C37 C38 118.7(3) yes . . . C37 C38 C39 119.6(3) yes . . . C38 C39 C45 119.5(3) yes . . . C41 C40 C45 119.5(3) yes . . . O4 C41 C40 124.7(3) yes . . . O4 C41 C42 114.6(3) yes . . . C40 C41 C42 120.7(3) yes . . . C41 C42 C43 120.6(3) yes . . . C42 C43 C44 120.5(3) yes . . . N6 C44 C43 119.9(3) yes . . . N6 C44 C45 121.7(3) yes . . . C43 C44 C45 118.3(3) yes . . . C39 C45 C40 121.8(3) yes . . . C39 C45 C44 117.9(3) yes . . . C40 C45 C44 120.3(3) yes . . . N1 C1 H1 110(3) no . . . N1 C1 H2 110(3) no . . . C2 C1 H1 110(2) no . . . C2 C1 H2 108(3) no . . . H1 C1 H2 107(3) no . . . N2 C2 H3 105.7(16) no . . . N2 C2 H4 109.0(19) no . . . C1 C2 H3 109.7(19) no . . . C1 C2 H4 112.3(19) no . . . H3 C2 H4 109(3) no . . . N1 C3 H5 105.3(19) no . . . N1 C3 H6 111(3) no . . . C4 C3 H5 106.0(19) no . . . C4 C3 H6 108(3) no . . . H5 C3 H6 116(3) no . . . C4 C5 H7 120(3) no . . . C6 C5 H7 121(3) no . . . C5 C6 H8 120(3) no . . . C12 C6 H8 119(3) no . . . C8 C7 H9 122(3) no . . . C12 C7 H9 118(3) no . . . C8 C9 H10 120(3) no . . . C10 C9 H10 120(3) no . . . C9 C10 H11 117.7(18) no . . . C11 C10 H11 121.3(18) no . . . O1 C13 H12 109(4) no . . . O1 C13 H13 108(4) no . . . O1 C13 H14 118(6) no . . . H12 C13 H13 121(5) no . . . H12 C13 H14 88(5) no . . . H13 C13 H14 112(6) no . . . N1 C14 H15 107.7(18) no . . . N1 C14 H16 111(2) no . . . C15 C14 H15 105.5(17) no . . . C15 C14 H16 109.9(19) no . . . H15 C14 H16 107(3) no . . . C15 C16 H17 117(3) no . . . C17 C16 H17 123(3) no . . . C16 C17 H18 120.1(19) no . . . C23 C17 H18 120.7(19) no . . . C19 C18 H19 121.4(19) no . . . C23 C18 H19 118.7(19) no . . . C19 C20 H20 120.7(19) no . . . C21 C20 H20 118.7(19) no . . . C20 C21 H21 119.9(16) no . . . C22 C21 H21 119.5(16) no . . . O2 C24 H22 112(3) no . . . O2 C24 H23 107(3) no . . . O2 C24 H24 107(3) no . . . H22 C24 H23 113(4) no . . . H22 C24 H24 108(4) no . . . H23 C24 H24 110(4) no . . . N2 C25 H25 114.1(18) no . . . N2 C25 H26 112(2) no . . . C26 C25 H25 106.4(18) no . . . C26 C25 H26 105(2) no . . . H25 C25 H26 106(3) no . . . C26 C27 H27 115(2) no . . . C28 C27 H27 125(2) no . . . C27 C28 H28 123(3) no . . . C34 C28 H28 117(3) no . . . C30 C29 H29 121(3) no . . . C34 C29 H29 119(3) no . . . C30 C31 H30 118(2) no . . . C32 C31 H30 121(2) no . . . C31 C32 H31 121(3) no . . . C33 C32 H31 118(3) no . . . O3 C35 H32 105(3) no . . . O3 C35 H33 107(3) no . . . O3 C35 H34 109(3) no . . . H32 C35 H33 111(4) no . . . H32 C35 H34 107(4) no . . . H33 C35 H34 117(4) no . . . N2 C36 H35 111(3) no . . . N2 C36 H36 110(2) no . . . C37 C36 H35 107(3) no . . . C37 C36 H36 109(2) no . . . H35 C36 H36 105(4) no . . . C37 C38 H37 117.7(18) no . . . C39 C38 H37 122.7(18) no . . . C38 C39 H38 121(3) no . . . C45 C39 H38 119(3) no . . . C41 C40 H39 124(3) no . . . C45 C40 H39 117(3) no . . . C41 C42 H40 120.1(19) no . . . C43 C42 H40 119.2(19) no . . . C42 C43 H41 121(3) no . . . C44 C43 H41 119(3) no . . . O4 C46 H42 107(3) no . . . O4 C46 H43 105(3) no . . . O4 C46 H44 109(3) no . . . H42 C46 H43 108(4) no . . . H42 C46 H44 112(4) no . . . H43 C46 H44 115(4) no . . . O13 C47 H45 112.2(16) no . . . O13 C47 H46 121(4) no . . . O13 C47 H47 99(4) no . . . H45 C47 H46 85(5) no . . . H45 C47 H47 139(4) no . . . H46 C47 H47 101(6) no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N1 Cd1 N2 C2 -11.83(11) no . . . . N1 Cd1 N2 C25 -132.27(12) no . . . . N1 Cd1 N2 C36 109.86(12) no . . . . N2 Cd1 N1 C1 -17.87(10) no . . . . N2 Cd1 N1 C3 -137.15(13) no . . . . N2 Cd1 N1 C14 104.20(14) no . . . . N1 Cd1 N3 C4 -21.41(11) no . . . . N1 Cd1 N3 C11 158.34(16) no . . . . N3 Cd1 N1 C1 155.81(13) no . . . . N3 Cd1 N1 C3 36.53(12) no . . . . N3 Cd1 N1 C14 -82.13(14) no . . . . N1 Cd1 N4 C15 6.37(14) no . . . . N1 Cd1 N4 C22 167.7(2) no . . . . N4 Cd1 N1 C1 -110.54(13) no . . . . N4 Cd1 N1 C3 130.18(14) no . . . . N4 Cd1 N1 C14 11.53(13) no . . . . N1 Cd1 N5 C26 -4.6(3) no . . . . N1 Cd1 N5 C33 -174.76(12) no . . . . N5 Cd1 N1 C1 -38.05(19) no . . . . N5 Cd1 N1 C3 -157.33(11) no . . . . N5 Cd1 N1 C14 84.0(2) no . . . . N1 Cd1 N6 C37 -72.48(13) no . . . . N1 Cd1 N6 C44 83.55(15) no . . . . N6 Cd1 N1 C1 56.00(12) no . . . . N6 Cd1 N1 C3 -63.28(13) no . . . . N6 Cd1 N1 C14 178.06(15) no . . . . N2 Cd1 N3 C4 -9.6(2) no . . . . N2 Cd1 N3 C11 170.12(12) no . . . . N3 Cd1 N2 C2 -23.4(2) no . . . . N3 Cd1 N2 C25 -143.85(11) no . . . . N3 Cd1 N2 C36 98.28(15) no . . . . N2 Cd1 N4 C15 -69.67(15) no . . . . N2 Cd1 N4 C22 91.70(19) no . . . . N4 Cd1 N2 C2 61.95(11) no . . . . N4 Cd1 N2 C25 -58.49(11) no . . . . N4 Cd1 N2 C36 -176.36(11) no . . . . N2 Cd1 N5 C26 -25.11(12) no . . . . N2 Cd1 N5 C33 164.70(17) no . . . . N5 Cd1 N2 C2 156.83(13) no . . . . N5 Cd1 N2 C25 36.40(10) no . . . . N5 Cd1 N2 C36 -81.47(11) no . . . . N2 Cd1 N6 C37 3.50(11) no . . . . N2 Cd1 N6 C44 159.53(16) no . . . . N6 Cd1 N2 C2 -104.70(12) no . . . . N6 Cd1 N2 C25 134.86(12) no . . . . N6 Cd1 N2 C36 16.99(10) no . . . . N3 Cd1 N4 C15 78.84(15) no . . . . N3 Cd1 N4 C22 -119.79(19) no . . . . N4 Cd1 N3 C4 -95.01(12) no . . . . N4 Cd1 N3 C11 84.74(14) no . . . . N3 Cd1 N5 C26 155.09(11) no . . . . N3 Cd1 N5 C33 -15.1(2) no . . . . N5 Cd1 N3 C4 170.01(10) no . . . . N5 Cd1 N3 C11 -10.2(2) no . . . . N3 Cd1 N6 C37 -144.87(12) no . . . . N3 Cd1 N6 C44 11.17(15) no . . . . N6 Cd1 N3 C4 64.63(13) no . . . . N6 Cd1 N3 C11 -115.62(14) no . . . . N4 Cd1 N5 C26 62.21(14) no . . . . N4 Cd1 N5 C33 -107.97(15) no . . . . N5 Cd1 N4 C15 -142.27(15) no . . . . N5 Cd1 N4 C22 19.1(2) no . . . . N4 Cd1 N6 C37 -35.2(3) no . . . . N4 Cd1 N6 C44 120.8(3) no . . . . N6 Cd1 N4 C15 -32.7(3) no . . . . N6 Cd1 N4 C22 128.67(19) no . . . . N5 Cd1 N6 C37 74.59(13) no . . . . N5 Cd1 N6 C44 -129.38(15) no . . . . N6 Cd1 N5 C26 -97.39(14) no . . . . N6 Cd1 N5 C33 92.42(15) no . . . . C13 O1 C8 C7 -6.2(5) no . . . . C13 O1 C8 C9 174.7(4) no . . . . C24 O2 C19 C18 4.5(5) no . . . . C24 O2 C19 C20 -176.5(3) no . . . . C35 O3 C30 C29 -3.9(5) no . . . . C35 O3 C30 C31 177.4(3) no . . . . C46 O4 C41 C40 4.2(4) no . . . . C46 O4 C41 C42 -175.8(3) no . . . . Cd1 N1 C1 C2 46.0(2) no . . . . Cd1 N1 C3 C4 -48.3(2) no . . . . Cd1 N1 C14 C15 -27.5(3) no . . . . C1 N1 C3 C4 -163.26(18) no . . . . C3 N1 C1 C2 158.78(18) no . . . . C1 N1 C14 C15 91.6(3) no . . . . C14 N1 C1 C2 -75.3(3) no . . . . C3 N1 C14 C15 -141.4(3) no . . . . C14 N1 C3 C4 70.3(3) no . . . . Cd1 N2 C2 C1 40.3(3) no . . . . Cd1 N2 C25 C26 -44.7(3) no . . . . Cd1 N2 C36 C37 -35.3(3) no . . . . C2 N2 C25 C26 -161.4(3) no . . . . C25 N2 C2 C1 154.5(3) no . . . . C2 N2 C36 C37 83.9(3) no . . . . C36 N2 C2 C1 -79.4(3) no . . . . C25 N2 C36 C37 -148.6(3) no . . . . C36 N2 C25 C26 71.8(3) no . . . . Cd1 N3 C4 C3 1.2(3) no . . . . Cd1 N3 C4 C5 -179.31(14) no . . . . Cd1 N3 C11 C10 -5.5(3) no . . . . Cd1 N3 C11 C12 176.98(12) no . . . . C4 N3 C11 C10 174.26(19) no . . . . C4 N3 C11 C12 -3.3(4) no . . . . C11 N3 C4 C3 -178.59(18) no . . . . C11 N3 C4 C5 0.9(4) no . . . . Cd1 N4 C15 C14 -24.1(4) no . . . . Cd1 N4 C15 C16 160.5(2) no . . . . Cd1 N4 C22 C21 25.8(4) no . . . . Cd1 N4 C22 C23 -156.66(16) no . . . . C15 N4 C22 C21 -173.8(3) no . . . . C15 N4 C22 C23 3.7(4) no . . . . C22 N4 C15 C14 172.5(3) no . . . . C22 N4 C15 C16 -2.9(5) no . . . . Cd1 N5 C26 C25 8.4(3) no . . . . Cd1 N5 C26 C27 -169.31(15) no . . . . Cd1 N5 C33 C32 -17.1(3) no . . . . Cd1 N5 C33 C34 163.80(14) no . . . . C26 N5 C33 C32 173.2(2) no . . . . C26 N5 C33 C34 -5.8(4) no . . . . C33 N5 C26 C25 179.33(19) no . . . . C33 N5 C26 C27 1.6(4) no . . . . Cd1 N6 C37 C36 -24.5(3) no . . . . Cd1 N6 C37 C38 157.48(16) no . . . . Cd1 N6 C44 C43 29.5(3) no . . . . Cd1 N6 C44 C45 -150.88(15) no . . . . C37 N6 C44 C43 -175.81(19) no . . . . C37 N6 C44 C45 3.8(3) no . . . . C44 N6 C37 C36 177.42(18) no . . . . C44 N6 C37 C38 -0.6(4) no . . . . N1 C1 C2 N2 -60.8(3) no . . . . N1 C3 C4 N3 34.6(3) no . . . . N1 C3 C4 C5 -145.0(2) no . . . . N3 C4 C5 C6 1.5(4) no . . . . C3 C4 C5 C6 -179.0(2) no . . . . C4 C5 C6 C12 -1.5(4) no . . . . C5 C6 C12 C7 -179.7(3) no . . . . C5 C6 C12 C11 -0.7(4) no . . . . C8 C7 C12 C6 176.9(3) no . . . . C8 C7 C12 C11 -2.1(4) no . . . . C12 C7 C8 O1 179.0(3) no . . . . C12 C7 C8 C9 -2.0(5) no . . . . O1 C8 C9 C10 -177.3(3) no . . . . C7 C8 C9 C10 3.6(5) no . . . . C8 C9 C10 C11 -1.0(4) no . . . . C9 C10 C11 N3 179.3(3) no . . . . C9 C10 C11 C12 -3.1(4) no . . . . N3 C11 C12 C6 3.1(4) no . . . . N3 C11 C12 C7 -177.82(19) no . . . . C10 C11 C12 C6 -174.43(19) no . . . . C10 C11 C12 C7 4.6(4) no . . . . N1 C14 C15 N4 36.7(4) no . . . . N1 C14 C15 C16 -147.7(3) no . . . . N4 C15 C16 C17 0.1(5) no . . . . C14 C15 C16 C17 -175.3(3) no . . . . C15 C16 C17 C23 1.9(5) no . . . . C16 C17 C23 C18 176.5(3) no . . . . C16 C17 C23 C22 -1.1(5) no . . . . C19 C18 C23 C17 -175.6(3) no . . . . C19 C18 C23 C22 1.9(5) no . . . . C23 C18 C19 O2 178.9(3) no . . . . C23 C18 C19 C20 0.0(5) no . . . . O2 C19 C20 C21 179.0(3) no . . . . C18 C19 C20 C21 -2.0(5) no . . . . C19 C20 C21 C22 1.9(5) no . . . . C20 C21 C22 N4 177.6(3) no . . . . C20 C21 C22 C23 -0.0(5) no . . . . N4 C22 C23 C17 -1.8(5) no . . . . N4 C22 C23 C18 -179.4(3) no . . . . C21 C22 C23 C17 175.7(3) no . . . . C21 C22 C23 C18 -1.9(4) no . . . . N2 C25 C26 N5 27.1(4) no . . . . N2 C25 C26 C27 -155.1(2) no . . . . N5 C26 C27 C28 3.5(4) no . . . . C25 C26 C27 C28 -174.2(3) no . . . . C26 C27 C28 C34 -4.3(5) no . . . . C27 C28 C34 C29 -178.0(3) no . . . . C27 C28 C34 C33 0.2(4) no . . . . C30 C29 C34 C28 176.6(3) no . . . . C30 C29 C34 C33 -1.7(5) no . . . . C34 C29 C30 O3 179.6(3) no . . . . C34 C29 C30 C31 -1.8(5) no . . . . O3 C30 C31 C32 -178.4(3) no . . . . C29 C30 C31 C32 2.8(5) no . . . . C30 C31 C32 C33 -0.3(5) no . . . . C31 C32 C33 N5 177.7(3) no . . . . C31 C32 C33 C34 -3.2(4) no . . . . N5 C33 C34 C28 4.9(4) no . . . . N5 C33 C34 C29 -176.8(2) no . . . . C32 C33 C34 C28 -174.2(3) no . . . . C32 C33 C34 C29 4.1(4) no . . . . N2 C36 C37 N6 42.7(3) no . . . . N2 C36 C37 C38 -139.2(3) no . . . . N6 C37 C38 C39 -2.3(4) no . . . . C36 C37 C38 C39 179.7(2) no . . . . C37 C38 C39 C45 1.9(4) no . . . . C38 C39 C45 C40 -179.9(2) no . . . . C38 C39 C45 C44 1.2(4) no . . . . C41 C40 C45 C39 -177.7(2) no . . . . C41 C40 C45 C44 1.3(4) no . . . . C45 C40 C41 O4 -177.7(2) no . . . . C45 C40 C41 C42 2.4(4) no . . . . O4 C41 C42 C43 176.25(19) no . . . . C40 C41 C42 C43 -3.8(4) no . . . . C41 C42 C43 C44 1.5(4) no . . . . C42 C43 C44 N6 -178.3(2) no . . . . C42 C43 C44 C45 2.1(4) no . . . . N6 C44 C45 C39 -4.1(4) no . . . . N6 C44 C45 C40 176.91(18) no . . . . C43 C44 C45 C39 175.51(19) no . . . . C43 C44 C45 C40 -3.5(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 Cd1 C10 3.487(4) no . . Cd1 C32 3.525(3) no . . O1 C10 3.592(5) no . . N3 C6 2.784(4) no . . N3 C14 3.288(4) no . . N3 C43 3.320(4) no . . N4 C2 3.541(4) no . . N4 C17 2.809(4) no . . N4 C25 3.401(4) no . . N5 C21 3.297(4) no . . N5 C28 2.787(4) no . . N5 C36 3.252(4) no . . N6 C1 3.422(4) no . . N6 C3 3.461(4) no . . N6 C39 2.807(4) no . . C1 C15 3.324(4) no . . C1 C36 3.138(4) no . . C1 C37 3.195(4) no . . C2 C14 3.087(5) no . . C2 C15 3.271(5) no . . C2 C37 3.233(4) no . . C4 C12 2.772(5) no . . C4 C14 3.005(4) no . . C4 C43 3.537(4) no . . C5 C11 2.757(4) no . . C7 C10 2.800(5) no . . C7 C13 2.791(7) no . . C8 C11 2.800(5) no . . C9 C12 2.795(4) no . . C10 C32 3.539(4) no . . C15 C23 2.746(4) no . . C16 C22 2.739(4) no . . C18 C21 2.805(4) no . . C18 C24 2.794(4) no . . C19 C22 2.805(4) no . . C20 C23 2.791(4) no . . C21 C26 3.533(4) no . . C21 C33 3.597(4) no . . C26 C34 2.768(4) no . . C26 C36 3.035(4) no . . C27 C33 2.746(5) no . . C29 C32 2.805(4) no . . C29 C35 2.791(5) no . . C30 C33 2.801(4) no . . C31 C34 2.784(5) no . . C37 C45 2.753(4) no . . C38 C44 2.748(5) no . . C40 C43 2.809(4) no . . C40 C46 2.787(5) no . . C41 C44 2.805(4) no . . C42 C45 2.785(5) no . . O1 C1 3.467(4) no . 1_545 O1 C14 3.382(4) no . 1_545 O1 C48 3.488(7) no . . O2 C7 3.472(5) no . 1_655 O2 C13 3.396(6) no . 1_655 O2 C15 3.521(4) no . 2_776 O2 C16 3.507(5) no . 2_776 O3 O10 3.483(6) no . . O3 C47 3.408(6) no . 2_667 O4 C37 3.596(4) no . 2_677 O4 C46 3.510(5) no . 2_577 O5 C1 3.083(5) no . 1_545 O5 C2 3.433(5) no . 1_545 O5 C31 3.274(5) no . . O5 C38 3.276(4) no . 1_545 O6 C9 3.460(5) no . . O6 C10 3.353(5) no . . O6 C11 3.464(4) no . . O6 C28 3.519(6) no . 1_455 O6 C42 3.279(5) no . . O6 C43 3.195(5) no . . O7 C1 3.177(4) no . 1_545 O7 C28 3.478(4) no . 1_455 O7 C29 3.414(4) no . 1_455 O8 O13 2.839(6) no . . O8 C38 3.254(6) no . 2_677 O8 C39 3.253(6) no . 2_677 O8 C47 3.212(7) no . . O9 O14 2.858(5) no . 2_766 O9 C13 3.203(8) no . 1_655 O9 C16 3.321(6) no . 2_776 O9 C17 3.338(5) no . 2_776 O9 C20 3.551(5) no . . O9 C48 3.393(8) no . 2_766 O10 O3 3.483(6) no . . O10 C2 3.359(5) no . 1_545 O10 C5 3.375(5) no . 1_645 O10 C25 3.230(6) no . 1_545 O10 C35 3.542(8) no . . O11 C20 3.493(7) no . . O11 C29 3.581(8) no . . O11 C30 3.243(7) no . . O11 C31 3.275(7) no . . O11 C32 3.586(7) no . . O12 C16 3.233(9) no . 1_545 O12 C17 3.551(7) no . 2_776 O13 O8 2.839(6) no . . O13 C29 3.577(5) no . 1_455 O13 C35 3.440(7) no . 1_455 O13 C39 3.296(4) no . 1_545 O13 C40 3.413(5) no . 1_545 O14 O9 2.858(5) no . 2_766 O14 C5 3.330(5) no . 2_676 N4 C24 3.582(5) no . 2_776 C1 O1 3.467(4) no . 1_565 C1 O5 3.083(5) no . 1_565 C1 O7 3.177(4) no . 1_565 C2 O5 3.433(5) no . 1_565 C2 O10 3.359(5) no . 1_565 C5 O10 3.375(5) no . 1_465 C5 O14 3.330(5) no . 2_676 C6 C27 3.314(4) no . 1_455 C7 O2 3.472(5) no . 1_455 C9 O6 3.460(5) no . . C10 O6 3.353(5) no . . C11 O6 3.464(4) no . . C11 C24 3.391(4) no . 2_776 C12 C24 3.577(4) no . 2_776 C13 O2 3.396(6) no . 1_455 C13 O9 3.203(8) no . 1_455 C14 O1 3.382(4) no . 1_565 C15 O2 3.521(4) no . 2_776 C16 O2 3.507(5) no . 2_776 C16 O9 3.321(6) no . 2_776 C16 O12 3.233(9) no . 1_565 C17 O9 3.338(5) no . 2_776 C17 O12 3.551(7) no . 2_776 C17 C20 3.563(5) no . 2_776 C19 C23 3.495(5) no . 2_776 C20 O9 3.551(5) no . . C20 O11 3.493(7) no . . C20 C17 3.563(5) no . 2_776 C23 C19 3.495(5) no . 2_776 C24 N4 3.582(5) no . 2_776 C24 C11 3.391(4) no . 2_776 C24 C12 3.577(4) no . 2_776 C25 O10 3.230(6) no . 1_565 C27 C6 3.314(4) no . 1_655 C28 O6 3.519(6) no . 1_655 C28 O7 3.478(4) no . 1_655 C29 O7 3.414(4) no . 1_655 C29 O11 3.581(8) no . . C29 O13 3.577(5) no . 1_655 C29 C47 3.597(7) no . 1_655 C30 O11 3.243(7) no . . C31 O5 3.274(5) no . . C31 O11 3.275(7) no . . C32 O11 3.586(7) no . . C35 O10 3.542(8) no . . C35 O13 3.440(7) no . 1_655 C37 O4 3.596(4) no . 2_677 C38 O5 3.276(4) no . 1_565 C38 O8 3.254(6) no . 2_677 C38 C42 3.586(4) no . 2_677 C39 O8 3.253(6) no . 2_677 C39 O13 3.296(4) no . 1_565 C39 C42 3.392(4) no . 2_677 C40 O13 3.413(5) no . 1_565 C40 C44 3.521(4) no . 2_677 C42 O6 3.279(5) no . . C42 C38 3.586(4) no . 2_677 C42 C39 3.392(4) no . 2_677 C43 O6 3.195(5) no . . C44 C40 3.521(4) no . 2_677 C46 O4 3.510(5) no . 2_577 C47 O3 3.408(6) no . 2_667 C47 O8 3.212(7) no . . C47 C29 3.597(7) no . 1_455 C48 O1 3.488(7) no . . C48 O9 3.393(8) no . 2_766 Cd1 H1 3.36(4) no . . Cd1 H3 3.37(4) no . . Cd1 H5 3.11(3) no . . Cd1 H11 2.95(4) no . . Cd1 H15 3.59(4) no . . Cd1 H21 3.22(3) no . . Cd1 H26 3.27(4) no . . Cd1 H31 3.02(4) no . . Cd1 H35 3.51(5) no . . Cd1 H41 3.24(4) no . . O1 H9 2.66(4) no . . O1 H10 2.49(4) no . . O2 H19 2.64(3) no . . O2 H20 2.49(3) no . . O3 H29 2.67(5) no . . O3 H30 2.45(4) no . . O4 H39 2.71(5) no . . O4 H40 2.49(3) no . . N1 H3 2.64(4) no . . N1 H4 3.32(5) no . . N2 H1 2.69(3) no . . N2 H2 3.29(3) no . . N3 H5 2.78(4) no . . N3 H6 3.14(4) no . . N3 H7 3.24(4) no . . N3 H11 2.65(3) no . . N3 H15 2.95(4) no . . N3 H41 2.80(3) no . . N4 H3 3.02(4) no . . N4 H11 3.57(4) no . . N4 H15 2.83(3) no . . N4 H16 3.23(3) no . . N4 H17 3.20(4) no . . N4 H21 2.61(3) no . . N4 H26 2.86(5) no . . N5 H11 3.43(4) no . . N5 H21 2.72(4) no . . N5 H25 3.16(4) no . . N5 H26 2.86(4) no . . N5 H27 3.18(5) no . . N5 H31 2.55(4) no . . N5 H35 2.93(5) no . . N6 H1 2.91(3) no . . N6 H5 2.76(3) no . . N6 H35 2.79(5) no . . N6 H36 3.16(4) no . . N6 H37 3.29(4) no . . N6 H41 2.56(4) no . . C1 H5 2.54(4) no . . C1 H6 2.78(4) no . . C1 H15 3.28(4) no . . C1 H16 2.50(4) no . . C1 H36 3.28(4) no . . C2 H16 3.18(4) no . . C2 H25 2.85(3) no . . C2 H26 2.59(3) no . . C2 H35 3.27(4) no . . C2 H36 2.51(4) no . . C3 H1 2.53(4) no . . C3 H2 2.83(4) no . . C3 H7 2.70(5) no . . C3 H15 2.40(4) no . . C3 H16 2.89(4) no . . C4 H8 3.23(5) no . . C4 H15 2.53(4) no . . C4 H41 3.32(3) no . . C5 H5 3.03(4) no . . C5 H6 2.57(4) no . . C5 H15 3.23(4) no . . C6 H9 2.65(5) no . . C7 H8 2.66(4) no . . C7 H10 3.29(3) no . . C7 H12 2.64(6) no . . C7 H14 2.66(9) no . . C8 H11 3.33(4) no . . C8 H12 2.55(6) no . . C8 H13 3.13(6) no . . C8 H14 2.61(9) no . . C9 H9 3.28(4) no . . C10 H21 3.29(4) no . . C10 H31 2.96(4) no . . C11 H8 3.25(4) no . . C11 H9 3.29(5) no . . C11 H10 3.29(3) no . . C11 H41 3.16(4) no . . C12 H7 3.28(4) no . . C12 H11 3.37(4) no . . C13 H9 2.52(4) no . . C14 H1 3.27(4) no . . C14 H2 2.56(4) no . . C14 H3 2.76(4) no . . C14 H5 3.27(3) no . . C14 H6 2.55(4) no . . C14 H17 2.59(4) no . . C15 H2 3.57(4) no . . C15 H3 2.61(4) no . . C15 H18 3.28(4) no . . C15 H26 3.33(4) no . . C16 H3 3.16(4) no . . C16 H15 2.96(4) no . . C16 H16 2.56(3) no . . C17 H19 2.64(3) no . . C18 H18 2.69(4) no . . C18 H20 3.21(4) no . . C18 H22 2.81(4) no . . C18 H23 2.70(4) no . . C19 H21 3.32(3) no . . C19 H22 2.72(4) no . . C19 H23 2.56(4) no . . C19 H24 3.21(4) no . . C20 H19 3.25(3) no . . C21 H11 3.30(4) no . . C21 H26 3.54(4) no . . C22 H18 3.32(4) no . . C22 H19 3.27(3) no . . C22 H20 3.21(3) no . . C22 H26 3.01(5) no . . C23 H17 3.24(4) no . . C23 H21 3.34(3) no . . C23 H26 3.58(4) no . . C24 H19 2.52(3) no . . C25 H3 2.47(3) no . . C25 H4 2.82(4) no . . C25 H27 2.59(4) no . . C25 H35 2.45(4) no . . C25 H36 2.80(4) no . . C26 H21 3.30(4) no . . C26 H28 3.29(4) no . . C26 H35 2.64(4) no . . C27 H25 2.55(3) no . . C27 H26 2.84(3) no . . C27 H35 3.50(4) no . . C28 H29 2.67(5) no . . C29 H28 2.63(4) no . . C29 H30 3.21(4) no . . C29 H33 2.77(5) no . . C29 H34 2.75(4) no . . C30 H31 3.23(4) no . . C30 H32 3.08(5) no . . C30 H33 2.59(4) no . . C30 H34 2.64(4) no . . C31 H11 3.44(3) no . . C31 H29 3.30(5) no . . C32 H11 2.71(4) no . . C32 H21 3.29(3) no . . C33 H11 3.30(4) no . . C33 H21 2.83(3) no . . C33 H28 3.28(4) no . . C33 H29 3.32(4) no . . C33 H30 3.22(4) no . . C34 H21 3.45(3) no . . C34 H27 3.27(5) no . . C34 H31 3.23(4) no . . C35 H29 2.50(5) no . . C36 H1 2.86(3) no . . C36 H3 3.24(3) no . . C36 H4 2.54(4) no . . C36 H25 2.61(3) no . . C36 H26 3.26(4) no . . C36 H37 2.64(4) no . . C37 H1 2.56(3) no . . C37 H4 3.45(4) no . . C37 H5 3.35(4) no . . C37 H38 3.31(4) no . . C38 H1 3.02(4) no . . C38 H35 2.96(4) no . . C38 H36 2.53(4) no . . C39 H39 2.62(4) no . . C40 H38 2.67(5) no . . C40 H40 3.23(4) no . . C40 H42 2.73(4) no . . C40 H44 2.68(4) no . . C41 H41 3.21(3) no . . C41 H42 2.57(4) no . . C41 H43 3.12(5) no . . C41 H44 2.58(4) no . . C42 H39 3.34(4) no . . C43 H5 3.16(3) no . . C44 H1 3.60(4) no . . C44 H5 2.75(3) no . . C44 H38 3.33(4) no . . C44 H39 3.33(4) no . . C44 H40 3.23(4) no . . C45 H5 3.33(3) no . . C45 H37 3.34(4) no . . C45 H41 3.22(4) no . . C46 H39 2.54(4) no . . H1 H3 2.85(4) no . . H1 H4 2.40(5) no . . H1 H5 2.21(6) no . . H1 H6 2.89(6) no . . H1 H16 3.37(5) no . . H1 H36 2.97(5) no . . H1 H37 3.38(5) no . . H2 H3 2.37(4) no . . H2 H4 2.35(5) no . . H2 H5 3.04(5) no . . H2 H6 2.83(6) no . . H2 H15 3.37(6) no . . H2 H16 2.23(5) no . . H3 H16 2.81(5) no . . H3 H17 3.39(5) no . . H3 H25 2.89(5) no . . H3 H26 2.22(4) no . . H3 H36 3.34(5) no . . H4 H25 2.88(5) no . . H4 H26 3.04(5) no . . H4 H35 3.34(5) no . . H4 H36 2.25(5) no . . H5 H7 3.20(6) no . . H5 H15 3.38(5) no . . H5 H41 3.37(5) no . . H6 H7 2.40(6) no . . H6 H15 2.38(5) no . . H6 H16 2.74(5) no . . H7 H8 2.32(6) no . . H7 H15 3.45(5) no . . H8 H9 2.49(6) no . . H9 H12 2.17(7) no . . H9 H13 3.44(7) no . . H9 H14 2.22(9) no . . H10 H11 2.32(6) no . . H11 H21 2.44(5) no . . H11 H30 3.57(5) no . . H11 H31 2.25(5) no . . H15 H17 3.02(6) no . . H16 H17 2.30(5) no . . H17 H18 2.35(5) no . . H18 H19 2.51(5) no . . H19 H22 2.36(6) no . . H19 H23 2.32(5) no . . H19 H24 3.54(5) no . . H20 H21 2.29(4) no . . H21 H31 3.40(5) no . . H25 H27 2.31(5) no . . H25 H35 2.51(5) no . . H25 H36 2.71(5) no . . H26 H27 2.84(5) no . . H26 H35 3.39(5) no . . H26 H36 3.59(5) no . . H27 H28 2.42(5) no . . H28 H29 2.46(6) no . . H29 H32 3.39(7) no . . H29 H33 2.39(7) no . . H29 H34 2.30(6) no . . H30 H31 2.29(5) no . . H31 H41 2.93(5) no . . H35 H37 3.06(5) no . . H36 H37 2.31(5) no . . H37 H38 2.43(5) no . . H38 H39 2.43(6) no . . H39 H42 2.38(6) no . . H39 H43 3.47(7) no . . H39 H44 2.25(6) no . . H40 H41 2.26(5) no . . Cl1 H1 3.15(4) no . 1_545 Cl1 H2 3.38(4) no . 1_545 Cl1 H28 2.98(4) no . 1_455 Cl1 H30 3.54(4) no . . Cl1 H38 3.29(4) no . 2_677 Cl2 H3 3.31(4) no . 1_545 Cl2 H7 3.47(4) no . 1_645 Cl2 H18 3.26(4) no . 2_776 Cl2 H20 3.35(4) no . . O1 H2 2.58(3) no . 1_545 O1 H6 3.48(4) no . 1_545 O1 H16 2.50(4) no . 1_545 O2 H9 2.77(4) no . 1_655 O2 H12 2.49(4) no . 1_655 O2 H14 3.43(7) no . 1_655 O2 H15 3.47(4) no . 2_776 O3 H4 2.99(4) no . 1_545 O3 H25 3.22(4) no . 1_545 O3 H36 3.05(4) no . 1_545 O3 H42 3.59(4) no . 1_645 O3 H46 2.83(8) no . 2_667 O3 H47 2.91(7) no . 2_667 O4 H32 3.24(5) no . 1_465 O4 H35 3.12(4) no . 2_677 O4 H43 2.62(5) no . 2_577 O5 H1 2.54(4) no . 1_545 O5 H2 2.95(4) no . 1_545 O5 H4 2.92(4) no . 1_545 O5 H30 2.41(4) no . . O5 H36 3.30(3) no . 1_545 O5 H37 2.90(3) no . 1_545 O5 H38 3.48(4) no . 2_677 O5 H46 3.15(9) no . 2_667 O6 H28 2.63(4) no . 1_455 O6 H30 3.59(4) no . . O6 H31 3.33(4) no . . O6 H38 3.27(4) no . 2_677 O6 H40 2.73(3) no . . O6 H41 2.60(4) no . . O7 H1 2.65(3) no . 1_545 O7 H2 2.79(3) no . 1_545 O7 H5 3.48(4) no . 1_545 O7 H6 3.56(4) no . 1_545 O7 H14 3.57(7) no . . O7 H28 2.60(3) no . 1_455 O7 H29 2.53(5) no . 1_455 O8 H28 3.32(4) no . 1_455 O8 H37 2.65(4) no . 2_677 O8 H38 3.48(4) no . 1_545 O8 H38 2.64(5) no . 2_677 O8 H40 3.46(4) no . . O8 H45 2.77(3) no . . O8 H46 3.38(8) no . . O9 H7 3.58(4) no . 1_645 O9 H12 3.09(6) no . 1_655 O9 H13 2.94(6) no . 1_655 O9 H14 2.98(9) no . 1_655 O9 H17 2.88(4) no . 2_776 O9 H18 2.91(4) no . 2_776 O9 H20 2.73(4) no . . O10 H3 2.76(4) no . 1_545 O10 H4 3.16(4) no . 1_545 O10 H7 2.47(4) no . 1_645 O10 H25 2.93(3) no . 1_545 O10 H26 2.75(4) no . 1_545 O10 H33 2.91(6) no . . O11 H4 3.46(4) no . 1_545 O11 H10 2.91(4) no . . O11 H11 3.34(3) no . . O11 H18 3.45(4) no . 2_776 O11 H20 2.84(4) no . . O11 H21 3.05(4) no . . O11 H30 3.53(4) no . . O12 H3 2.88(3) no . 1_545 O12 H10 3.01(3) no . . O12 H17 2.97(5) no . 1_545 O12 H18 2.64(4) no . 2_776 O13 H29 3.12(4) no . 1_455 O13 H34 2.49(5) no . 1_455 O13 H37 3.55(4) no . 2_677 O13 H38 2.72(3) no . 1_545 O13 H39 2.83(4) no . 1_545 O13 H47 3.50(7) no . 2_567 O14 H7 2.97(4) no . 2_676 O14 H13 2.86(6) no . 2_666 O14 H15 3.00(4) no . 2_676 O14 H17 3.39(4) no . 1_545 O14 H24 2.72(4) no . 1_455 N1 H13 3.54(5) no . 1_565 N3 H22 2.91(5) no . 2_776 N3 H24 3.43(4) no . 2_776 N4 H22 2.77(6) no . 2_776 N5 H44 2.98(5) no . 2_677 N6 H44 3.40(4) no . 2_677 C1 H10 3.57(4) no . 1_565 C3 H13 3.25(5) no . 1_565 C3 H33 3.32(5) no . 1_465 C4 H22 3.50(4) no . 2_776 C4 H24 3.38(5) no . 2_776 C5 H24 3.33(4) no . 2_776 C5 H27 3.10(4) no . 1_455 C5 H33 3.55(5) no . 1_465 C6 H24 3.34(4) no . 2_776 C6 H27 2.72(4) no . 1_455 C7 H28 3.37(4) no . 1_455 C8 H2 3.23(3) no . 1_545 C9 H2 3.22(4) no . 1_545 C10 H22 2.91(4) no . 2_776 C11 H22 2.72(4) no . 2_776 C11 H23 3.57(4) no . 2_776 C11 H24 3.38(4) no . 2_776 C12 H22 3.30(5) no . 2_776 C12 H23 3.49(4) no . 2_776 C12 H24 3.38(4) no . 2_776 C12 H27 3.24(4) no . 1_455 C13 H2 3.45(4) no . 1_545 C13 H6 3.10(4) no . 1_545 C13 H16 3.03(3) no . 1_545 C13 H20 3.22(3) no . 1_455 C14 H13 3.10(5) no . 1_565 C14 H22 3.50(5) no . 2_776 C14 H24 3.47(6) no . 2_776 C15 H22 3.11(6) no . 2_776 C17 H20 3.45(4) no . 2_776 C18 H8 3.39(5) no . 1_655 C19 H8 3.38(5) no . 1_655 C19 H9 2.91(4) no . 1_655 C19 H12 3.30(4) no . 1_655 C20 H8 3.59(5) no . 1_655 C20 H9 2.90(5) no . 1_655 C20 H12 3.23(4) no . 1_655 C20 H14 3.32(7) no . 1_655 C21 H19 3.53(4) no . 2_776 C22 H22 3.20(5) no . 2_776 C24 H12 3.45(4) no . 1_655 C24 H15 3.08(4) no . 2_776 C25 H8 3.60(4) no . 1_655 C25 H32 3.46(6) no . 1_565 C26 H8 3.57(4) no . 1_655 C26 H44 3.41(4) no . 2_677 C27 H8 3.12(4) no . 1_655 C27 H40 3.09(4) no . 1_655 C28 H9 3.56(4) no . 1_655 C28 H40 3.25(4) no . 1_655 C28 H45 3.55(3) no . 1_655 C29 H45 3.27(4) no . 1_655 C30 H4 3.56(5) no . 1_545 C30 H46 3.37(9) no . 2_667 C30 H47 3.04(6) no . 2_667 C31 H4 3.32(5) no . 1_545 C31 H46 3.25(8) no . 2_667 C31 H47 3.18(6) no . 2_667 C32 H39 3.59(4) no . 2_677 C32 H44 3.24(5) no . 2_677 C33 H44 2.92(5) no . 2_677 C34 H44 3.46(4) no . 2_677 C34 H45 3.45(4) no . 1_655 C35 H5 3.52(3) no . 1_645 C35 H25 3.09(4) no . 1_545 C35 H42 3.33(4) no . 1_645 C36 H44 3.43(4) no . 2_677 C36 H46 3.30(10) no . 2_677 C37 H44 3.47(4) no . 2_677 C38 H40 3.47(3) no . 2_677 C38 H45 3.55(4) no . 2_677 C38 H46 3.24(10) no . 2_677 C39 H40 3.44(4) no . 2_677 C40 H32 3.33(5) no . 1_465 C40 H34 3.11(4) no . 1_465 C41 H32 3.08(4) no . 1_465 C41 H34 3.49(4) no . 1_465 C42 H27 3.16(5) no . 1_455 C42 H32 3.57(4) no . 1_465 C42 H38 3.55(3) no . 2_677 C43 H38 3.57(3) no . 2_677 C45 H34 3.51(4) no . 1_465 C46 H32 3.52(4) no . 1_465 C46 H35 3.03(4) no . 2_677 C46 H43 3.12(5) no . 2_577 C46 H45 3.25(3) no . 2_577 C47 H29 3.45(5) no . 1_455 C47 H30 3.38(4) no . 2_667 C47 H34 3.38(5) no . 1_455 C47 H36 3.55(4) no . 2_677 C47 H37 3.02(5) no . 2_677 C47 H42 3.12(4) no . 2_577 C47 H47 3.08(8) no . 2_567 C48 H7 3.41(4) no . 2_676 C48 H8 3.57(4) no . 2_676 C48 H17 3.36(4) no . 1_545 C48 H18 3.27(4) no . 2_776 C48 H19 3.12(4) no . 2_776 C48 H24 2.99(4) no . 1_455 H1 Cl1 3.15(4) no . 1_565 H1 O5 2.54(4) no . 1_565 H1 O7 2.65(3) no . 1_565 H2 Cl1 3.38(4) no . 1_565 H2 O1 2.58(3) no . 1_565 H2 O5 2.95(4) no . 1_565 H2 O7 2.79(3) no . 1_565 H2 C8 3.23(3) no . 1_565 H2 C9 3.22(4) no . 1_565 H2 C13 3.45(4) no . 1_565 H2 H10 2.75(5) no . 1_565 H2 H13 3.36(7) no . 1_565 H3 Cl2 3.31(4) no . 1_565 H3 O10 2.76(4) no . 1_565 H3 O12 2.88(3) no . 1_565 H3 H10 3.55(4) no . 1_565 H4 O3 2.99(4) no . 1_565 H4 O5 2.92(4) no . 1_565 H4 O10 3.16(4) no . 1_565 H4 O11 3.46(4) no . 1_565 H4 C30 3.56(5) no . 1_565 H4 C31 3.32(5) no . 1_565 H4 H10 3.40(5) no . 1_565 H4 H30 2.72(6) no . 1_565 H5 O7 3.48(4) no . 1_565 H5 C35 3.52(3) no . 1_465 H5 H33 3.03(5) no . 1_465 H5 H34 3.48(5) no . 1_465 H6 O1 3.48(4) no . 1_565 H6 O7 3.56(4) no . 1_565 H6 C13 3.10(4) no . 1_565 H6 H13 2.43(6) no . 1_565 H6 H14 3.26(8) no . 1_565 H6 H33 2.96(6) no . 1_465 H7 Cl2 3.47(4) no . 1_465 H7 O9 3.58(4) no . 1_465 H7 O10 2.47(4) no . 1_465 H7 O14 2.97(4) no . 2_676 H7 C48 3.41(4) no . 2_676 H7 H25 3.33(5) no . 1_455 H7 H26 3.42(6) no . 1_455 H7 H27 3.40(5) no . 1_455 H7 H33 2.99(6) no . 1_465 H8 C18 3.39(5) no . 1_455 H8 C19 3.38(5) no . 1_455 H8 C20 3.59(5) no . 1_455 H8 C25 3.60(4) no . 1_455 H8 C26 3.57(4) no . 1_455 H8 C27 3.12(4) no . 1_455 H8 C48 3.57(4) no . 2_676 H8 H25 3.56(5) no . 1_455 H8 H26 3.02(5) no . 1_455 H8 H27 2.72(5) no . 1_455 H9 O2 2.77(4) no . 1_455 H9 C19 2.91(4) no . 1_455 H9 C20 2.90(5) no . 1_455 H9 C28 3.56(4) no . 1_455 H9 H20 2.83(6) no . 1_455 H9 H23 3.39(5) no . 1_455 H9 H28 3.36(5) no . 1_455 H10 O11 2.91(4) no . . H10 O12 3.01(3) no . . H10 C1 3.57(4) no . 1_545 H10 H2 2.75(5) no . 1_545 H10 H3 3.55(4) no . 1_545 H10 H4 3.40(5) no . 1_545 H10 H16 3.54(6) no . 1_545 H11 O11 3.34(3) no . . H11 H22 3.17(5) no . 2_776 H12 O2 2.49(4) no . 1_455 H12 O9 3.09(6) no . 1_455 H12 C19 3.30(4) no . 1_455 H12 C20 3.23(4) no . 1_455 H12 C24 3.45(4) no . 1_455 H12 H20 2.69(5) no . 1_455 H12 H24 3.30(6) no . 1_455 H13 O9 2.94(6) no . 1_455 H13 O14 2.86(6) no . 2_666 H13 N1 3.54(5) no . 1_545 H13 C3 3.25(5) no . 1_545 H13 C14 3.10(5) no . 1_545 H13 H2 3.36(7) no . 1_545 H13 H6 2.43(6) no . 1_545 H13 H15 2.89(6) no . 1_545 H13 H16 2.57(6) no . 1_545 H14 O2 3.43(7) no . 1_455 H14 O7 3.57(7) no . . H14 O9 2.98(9) no . 1_455 H14 C20 3.32(7) no . 1_455 H14 H6 3.26(8) no . 1_545 H14 H20 2.64(8) no . 1_455 H14 H28 3.58(9) no . 1_455 H14 H29 3.58(8) no . 1_455 H15 O2 3.47(4) no . 2_776 H15 O14 3.00(4) no . 2_676 H15 C24 3.08(4) no . 2_776 H15 H13 2.89(6) no . 1_565 H15 H22 2.91(6) no . 2_776 H15 H24 2.53(7) no . 2_776 H16 O1 2.50(4) no . 1_565 H16 C13 3.03(3) no . 1_565 H16 H10 3.54(6) no . 1_565 H16 H13 2.57(6) no . 1_565 H17 O9 2.88(4) no . 2_776 H17 O12 2.97(5) no . 1_565 H17 O14 3.39(4) no . 1_565 H17 C48 3.36(4) no . 1_565 H18 Cl2 3.26(4) no . 2_776 H18 O9 2.91(4) no . 2_776 H18 O11 3.45(4) no . 2_776 H18 O12 2.64(4) no . 2_776 H18 C48 3.27(4) no . 2_776 H18 H20 3.38(6) no . 2_776 H19 C21 3.53(4) no . 2_776 H19 C48 3.12(4) no . 2_776 H20 Cl2 3.35(4) no . . H20 O9 2.73(4) no . . H20 O11 2.84(4) no . . H20 C13 3.22(3) no . 1_655 H20 C17 3.45(4) no . 2_776 H20 H9 2.83(6) no . 1_655 H20 H12 2.69(5) no . 1_655 H20 H14 2.64(8) no . 1_655 H20 H18 3.38(6) no . 2_776 H21 O11 3.05(4) no . . H21 H22 3.58(6) no . 2_776 H22 N3 2.91(5) no . 2_776 H22 N4 2.77(6) no . 2_776 H22 C4 3.50(4) no . 2_776 H22 C10 2.91(4) no . 2_776 H22 C11 2.72(4) no . 2_776 H22 C12 3.30(5) no . 2_776 H22 C14 3.50(5) no . 2_776 H22 C15 3.11(6) no . 2_776 H22 C22 3.20(5) no . 2_776 H22 H11 3.17(5) no . 2_776 H22 H15 2.91(6) no . 2_776 H22 H21 3.58(6) no . 2_776 H23 C11 3.57(4) no . 2_776 H23 C12 3.49(4) no . 2_776 H23 H9 3.39(5) no . 1_655 H23 H23 2.87(7) no . 2_876 H23 H24 3.58(8) no . 2_876 H24 O14 2.72(4) no . 1_655 H24 N3 3.43(4) no . 2_776 H24 C4 3.38(5) no . 2_776 H24 C5 3.33(4) no . 2_776 H24 C6 3.34(4) no . 2_776 H24 C11 3.38(4) no . 2_776 H24 C12 3.38(4) no . 2_776 H24 C14 3.47(6) no . 2_776 H24 C48 2.99(4) no . 1_655 H24 H12 3.30(6) no . 1_655 H24 H15 2.53(7) no . 2_776 H24 H23 3.58(8) no . 2_876 H25 O3 3.22(4) no . 1_565 H25 O10 2.93(3) no . 1_565 H25 C35 3.09(4) no . 1_565 H25 H7 3.33(5) no . 1_655 H25 H8 3.56(5) no . 1_655 H25 H32 2.51(7) no . 1_565 H25 H33 3.14(7) no . 1_565 H26 O10 2.75(4) no . 1_565 H26 H7 3.42(6) no . 1_655 H26 H8 3.02(5) no . 1_655 H27 C5 3.10(4) no . 1_655 H27 C6 2.72(4) no . 1_655 H27 C12 3.24(4) no . 1_655 H27 C42 3.16(5) no . 1_655 H27 H7 3.40(5) no . 1_655 H27 H8 2.72(5) no . 1_655 H27 H32 3.53(7) no . 1_565 H27 H40 2.70(6) no . 1_655 H28 Cl1 2.98(4) no . 1_655 H28 O6 2.63(4) no . 1_655 H28 O7 2.60(3) no . 1_655 H28 O8 3.32(4) no . 1_655 H28 C7 3.37(4) no . 1_655 H28 H9 3.36(5) no . 1_655 H28 H14 3.58(9) no . 1_655 H28 H40 3.00(6) no . 1_655 H28 H45 3.44(5) no . 1_655 H29 O7 2.53(5) no . 1_655 H29 O13 3.12(4) no . 1_655 H29 C47 3.45(5) no . 1_655 H29 H14 3.58(8) no . 1_655 H29 H45 3.17(6) no . 1_655 H30 Cl1 3.54(4) no . . H30 O5 2.41(4) no . . H30 O6 3.59(4) no . . H30 O11 3.53(4) no . . H30 C47 3.38(4) no . 2_667 H30 H4 2.72(6) no . 1_545 H30 H36 3.48(5) no . 1_545 H30 H46 2.79(9) no . 2_667 H30 H47 3.14(8) no . 2_667 H31 O6 3.33(4) no . . H31 H39 3.48(5) no . 2_677 H31 H44 3.42(7) no . 2_677 H32 O4 3.24(5) no . 1_645 H32 C25 3.46(6) no . 1_545 H32 C40 3.33(5) no . 1_645 H32 C41 3.08(4) no . 1_645 H32 C42 3.57(4) no . 1_645 H32 C46 3.52(4) no . 1_645 H32 H25 2.51(7) no . 1_545 H32 H27 3.53(7) no . 1_545 H32 H36 3.40(6) no . 1_545 H32 H39 3.59(6) no . 1_645 H32 H42 2.87(6) no . 1_645 H33 O10 2.91(6) no . . H33 C3 3.32(5) no . 1_645 H33 C5 3.55(5) no . 1_645 H33 H5 3.03(5) no . 1_645 H33 H6 2.96(6) no . 1_645 H33 H7 2.99(6) no . 1_645 H33 H25 3.14(7) no . 1_545 H34 O13 2.49(5) no . 1_655 H34 C40 3.11(4) no . 1_645 H34 C41 3.49(4) no . 1_645 H34 C45 3.51(4) no . 1_645 H34 C47 3.38(5) no . 1_655 H34 H5 3.48(5) no . 1_645 H34 H39 3.11(5) no . 1_645 H34 H42 3.08(6) no . 1_645 H34 H47 3.38(8) no . 1_655 H34 H47 3.44(7) no . 2_667 H35 O4 3.12(4) no . 2_677 H35 C46 3.03(4) no . 2_677 H35 H43 3.29(6) no . 1_655 H35 H43 2.93(5) no . 2_677 H35 H44 2.66(6) no . 2_677 H35 H46 3.56(11) no . 2_677 H36 O3 3.05(4) no . 1_565 H36 O5 3.30(3) no . 1_565 H36 C47 3.55(4) no . 2_677 H36 H30 3.48(5) no . 1_565 H36 H32 3.40(6) no . 1_565 H36 H45 3.44(5) no . 2_677 H36 H46 2.47(11) no . 2_677 H37 O5 2.90(3) no . 1_565 H37 O8 2.65(4) no . 2_677 H37 O13 3.55(4) no . 2_677 H37 C47 3.02(5) no . 2_677 H37 H40 3.49(5) no . 2_677 H37 H45 2.62(6) no . 2_677 H37 H46 2.28(11) no . 2_677 H38 Cl1 3.29(4) no . 2_677 H38 O5 3.48(4) no . 2_677 H38 O6 3.27(4) no . 2_677 H38 O8 3.48(4) no . 1_565 H38 O8 2.64(5) no . 2_677 H38 O13 2.72(3) no . 1_565 H38 C42 3.55(3) no . 2_677 H38 C43 3.57(3) no . 2_677 H38 H40 3.46(5) no . 2_677 H38 H41 3.53(5) no . 2_677 H39 O13 2.83(4) no . 1_565 H39 C32 3.59(4) no . 2_677 H39 H31 3.48(5) no . 2_677 H39 H32 3.59(6) no . 1_465 H39 H34 3.11(5) no . 1_465 H40 O6 2.73(3) no . . H40 O8 3.46(4) no . . H40 C27 3.09(4) no . 1_455 H40 C28 3.25(4) no . 1_455 H40 C38 3.47(3) no . 2_677 H40 C39 3.44(4) no . 2_677 H40 H27 2.70(6) no . 1_455 H40 H28 3.00(6) no . 1_455 H40 H37 3.49(5) no . 2_677 H40 H38 3.46(5) no . 2_677 H41 O6 2.60(4) no . . H41 H38 3.53(5) no . 2_677 H42 O3 3.59(4) no . 1_465 H42 C35 3.33(4) no . 1_465 H42 C47 3.12(4) no . 2_577 H42 H32 2.87(6) no . 1_465 H42 H34 3.08(6) no . 1_465 H42 H45 2.75(5) no . 2_577 H42 H46 3.10(9) no . 2_577 H42 H47 3.12(7) no . 2_577 H43 O4 2.62(5) no . 2_577 H43 C46 3.12(5) no . 2_577 H43 H35 3.29(6) no . 1_455 H43 H35 2.93(5) no . 2_677 H43 H43 2.60(7) no . 2_577 H43 H45 2.98(5) no . 2_577 H44 N5 2.98(5) no . 2_677 H44 N6 3.40(4) no . 2_677 H44 C26 3.41(4) no . 2_677 H44 C32 3.24(5) no . 2_677 H44 C33 2.92(5) no . 2_677 H44 C34 3.46(4) no . 2_677 H44 C36 3.43(4) no . 2_677 H44 C37 3.47(4) no . 2_677 H44 H31 3.42(7) no . 2_677 H44 H35 2.66(6) no . 2_677 H45 O8 2.77(3) no . . H45 C28 3.55(3) no . 1_455 H45 C29 3.27(4) no . 1_455 H45 C34 3.45(4) no . 1_455 H45 C38 3.55(4) no . 2_677 H45 C46 3.25(3) no . 2_577 H45 H28 3.44(5) no . 1_455 H45 H29 3.17(6) no . 1_455 H45 H36 3.44(5) no . 2_677 H45 H37 2.62(6) no . 2_677 H45 H42 2.75(5) no . 2_577 H45 H43 2.98(5) no . 2_577 H46 O3 2.83(8) no . 2_667 H46 O5 3.15(9) no . 2_667 H46 O8 3.38(8) no . . H46 C30 3.37(9) no . 2_667 H46 C31 3.25(8) no . 2_667 H46 C36 3.30(10) no . 2_677 H46 C38 3.24(10) no . 2_677 H46 H30 2.79(9) no . 2_667 H46 H35 3.56(11) no . 2_677 H46 H36 2.47(11) no . 2_677 H46 H37 2.28(11) no . 2_677 H46 H42 3.10(9) no . 2_577 H47 O3 2.91(7) no . 2_667 H47 O13 3.50(7) no . 2_567 H47 C30 3.04(6) no . 2_667 H47 C31 3.18(6) no . 2_667 H47 C47 3.08(8) no . 2_567 H47 H30 3.14(8) no . 2_667 H47 H34 3.38(8) no . 1_455 H47 H34 3.44(7) no . 2_667 H47 H42 3.12(7) no . 2_577 H47 H47 2.29(11) no . 2_567 #============================================================================== #============================================================================== # 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 949708'