# ic010625d.cif data__[CuI(L2)oCH3CN]ClO4 (2oCH3CN) #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C52 H64 Cl2 Cu2 N8 O8 ' _chemical_formula_moiety 'C52 H64 Cl2 Cu2 N8 O8 ' _chemical_formula_weight 1127.12 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1 ' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' #------------------------------------------------------------------------------ _cell_length_a 11.956(1) _cell_length_b 12.073(1) _cell_length_c 10.379(1) _cell_angle_alpha 106.494(2) _cell_angle_beta 106.108(5) _cell_angle_gamma 99.266(3) _cell_volume 1332.5(2) _cell_formula_units_Z 1 _cell_measurement_reflns_used 7959 _cell_measurement_theta_min 2.2 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 158.1 #------------------------------------------------------------------------------ _exptl_crystal_description 'block' _exptl_crystal_colour 'white' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.405 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.958 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.614 _exptl_absorpt_correction_T_max 0.826 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 9468 _diffrn_reflns_av_R_equivalents 0.041 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.9810 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.9810 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 1.5 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4201 _reflns_number_gt 4708 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0420 _refine_ls_wR_factor_ref 0.0640 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 4862 _refine_ls_number_parameters 714 _refine_ls_goodness_of_fit_ref 0.837 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.005Fo^2^ + 1.000\s^2^(Fo)]' _refine_ls_shift/su_max 2.0530 _refine_diff_density_max 0.53 _refine_diff_density_min -1.27 _refine_ls_extinction_method 'Larson (1970) Crystallographic Computing eq. 22' _refine_ls_extinction_coef -226.4(3) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'N' 'N' 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'O' 'O' 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Cl' 'Cl' 0.174 0.200 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Cu' 'Cu' 0.284 1.430 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.2195(1) 1.0322(1) 0.4073(1) 0.0211(2) Uani 1.00 1 d . . . Cu2 Cu 0.4812(1) 0.5096(1) 0.3214(1) 0.0222(2) Uani 1.00 1 d . . . Cl1 Cl -0.2827(2) 1.0107(2) 0.1807(2) 0.0261(5) Uani 1.00 1 d . . . Cl2 Cl 0.9826(2) 0.5316(2) 0.5516(3) 0.0318(5) Uani 1.00 1 d . . . O1 O -0.2924(8) 0.9943(8) 0.3094(7) 0.056(2) Uani 1.00 1 d . . . O2 O -0.2823(7) 1.1330(6) 0.1927(9) 0.056(2) Uani 1.00 1 d . . . O3 O -0.1716(7) 0.9962(7) 0.164(1) 0.063(2) Uani 1.00 1 d . . . O4 O -0.3861(7) 0.9307(6) 0.0615(7) 0.054(2) Uani 1.00 1 d . . . O5 O 1.0854(8) 0.6037(9) 0.668(1) 0.074(3) Uani 1.00 1 d . . . O6 O 0.9894(6) 0.5504(5) 0.4267(7) 0.047(2) Uani 1.00 1 d . . . O7 O 0.8780(7) 0.5579(9) 0.578(1) 0.063(3) Uani 1.00 1 d . . . O8 O 0.9904(7) 0.4118(7) 0.5439(8) 0.052(2) Uani 1.00 1 d . . . N1 N 0.1136(6) 0.8779(6) 0.4353(7) 0.024(2) Uani 1.00 1 d . . . N2 N 0.3613(6) 1.0884(6) 0.5966(7) 0.021(2) Uani 1.00 1 d . . . N3 N 0.2329(5) 0.9394(5) 0.2205(7) 0.022(1) Uani 1.00 1 d . . . N4 N 0.1256(7) 1.1372(6) 0.3508(8) 0.035(2) Uani 1.00 1 d . . . N5 N 0.5861(5) 0.6604(6) 0.2979(8) 0.023(2) Uani 1.00 1 d . . . N6 N 0.3438(6) 0.4581(5) 0.1376(8) 0.023(2) Uani 1.00 1 d . . . N7 N 0.4703(6) 0.6033(6) 0.5236(7) 0.023(2) Uani 1.00 1 d . . . N8 N 0.5770(5) 0.4022(6) 0.3881(7) 0.022(1) Uani 1.00 1 d . . . C1 C 0.3809(9) 1.2971(8) 0.630(1) 0.046(2) Uani 1.00 1 d . . . C2 C 0.4102(7) 1.1983(8) 0.6802(9) 0.030(2) Uani 1.00 1 d . . . C3 C 0.4984(9) 1.2292(9) 0.816(1) 0.046(3) Uani 1.00 1 d . . . C4 C 0.5299(8) 1.1432(9) 0.8653(9) 0.044(2) Uani 1.00 1 d . . . C5 C 0.4749(9) 1.024(1) 0.782(1) 0.034(2) Uani 1.00 1 d . . . C6 C 0.3917(8) 0.9999(7) 0.648(1) 0.032(2) Uani 1.00 1 d . . . C7 C 0.3263(7) 0.8730(7) 0.5503(9) 0.025(2) Uani 1.00 1 d . . . C8 C 0.1953(7) 0.8434(6) 0.5427(8) 0.024(2) Uani 1.00 1 d . . . C9 C 0.4339(7) 1.0561(7) 0.285(1) 0.029(2) Uani 1.00 1 d . . . C10 C 0.3266(7) 0.9680(7) 0.1787(8) 0.022(2) Uani 1.00 1 d . . . C11 C 0.3241(8) 0.9174(7) 0.0350(9) 0.029(2) Uani 1.00 1 d . . . C12 C 0.2266(8) 0.8410(7) -0.0604(9) 0.033(2) Uani 1.00 1 d . . . C13 C 0.1272(7) 0.8025(7) -0.0260(8) 0.026(2) Uani 1.00 1 d . . . C14 C 0.1311(7) 0.8537(7) 0.1200(9) 0.025(2) Uani 1.00 1 d . . . C15 C 0.0321(6) 0.8201(6) 0.1657(7) 0.021(2) Uani 1.00 1 d . . . C16 C 0.0701(6) 0.7805(5) 0.2981(7) 0.017(1) Uani 1.00 1 d . . . C17 C 0.0084(6) 0.9052(6) 0.4767(8) 0.025(2) Uani 1.00 1 d . . . C18 C 0.0457(8) 1.0273(7) 0.5991(9) 0.032(2) Uani 1.00 1 d . . . C19 C -0.0382(8) 1.0338(8) 0.687(1) 0.035(2) Uani 1.00 1 d . . . C20 C -0.132(1) 1.085(1) 0.657(1) 0.054(3) Uani 1.00 1 d . . . C21 C -0.2130(9) 1.089(1) 0.736(1) 0.051(3) Uani 1.00 1 d . . . C22 C -0.186(1) 1.044(1) 0.851(1) 0.052(3) Uani 1.00 1 d . . . C23 C -0.0978(7) 0.9968(8) 0.8827(9) 0.031(2) Uani 1.00 1 d . . . C24 C -0.0190(7) 0.9868(7) 0.7982(8) 0.024(2) Uani 1.00 1 d . . . C25 C 0.0680(7) 1.1943(6) 0.2917(9) 0.026(2) Uani 1.00 1 d . . . C26 C -0.0051(7) 1.2576(6) 0.2210(8) 0.028(2) Uani 1.00 1 d . . . C27 C 0.3249(9) 0.2458(7) 0.115(1) 0.036(2) Uani 1.00 1 d . . . C28 C 0.2845(7) 0.3381(6) 0.0533(9) 0.026(2) Uani 1.00 1 d . . . C29 C 0.2008(8) 0.3095(8) -0.083(1) 0.030(2) Uani 1.00 1 d . . . C30 C 0.1711(8) 0.3994(8) -0.1346(9) 0.034(2) Uani 1.00 1 d . . . C31 C 0.2260(7) 0.5166(8) -0.0449(9) 0.027(2) Uani 1.00 1 d . . . C32 C 0.3114(5) 0.5438(7) 0.0883(7) 0.018(2) Uani 1.00 1 d . . . C33 C 0.3751(8) 0.6719(7) 0.1782(9) 0.032(2) Uani 1.00 1 d . . . C34 C 0.5094(8) 0.7056(8) 0.191(1) 0.037(2) Uani 1.00 1 d . . . C35 C 0.2582(8) 0.4837(8) 0.441(1) 0.038(2) Uani 1.00 1 d . . . C36 C 0.3722(8) 0.5719(8) 0.561(1) 0.028(2) Uani 1.00 1 d . . . C37 C 0.3739(9) 0.6195(8) 0.696(1) 0.033(2) Uani 1.00 1 d . . . C38 C 0.4797(7) 0.7080(7) 0.8013(9) 0.028(2) Uani 1.00 1 d . . . C39 C 0.5779(7) 0.7349(7) 0.7548(9) 0.028(2) Uani 1.00 1 d . . . C40 C 0.5690(6) 0.6822(7) 0.6207(8) 0.020(1) Uani 1.00 1 d . . . C41 C 0.6751(8) 0.7203(8) 0.565(1) 0.032(2) Uani 1.00 1 d . . . C42 C 0.6326(8) 0.7625(8) 0.4422(9) 0.037(2) Uani 1.00 1 d . . . C43 C 0.6913(8) 0.6383(8) 0.254(1) 0.035(2) Uani 1.00 1 d . . . C44 C 0.6584(8) 0.5170(8) 0.139(1) 0.037(2) Uani 1.00 1 d . . . C45 C 0.7399(7) 0.5071(8) 0.0508(8) 0.024(2) Uani 1.00 1 d . . . C46 C 0.8376(9) 0.4597(9) 0.077(1) 0.038(2) Uani 1.00 1 d . . . C47 C 0.9105(9) 0.454(1) -0.002(1) 0.054(3) Uani 1.00 1 d . . . C48 C 0.8915(7) 0.4935(7) -0.1154(8) 0.026(2) Uani 1.00 1 d . . . C49 C 0.7911(9) 0.5458(9) -0.140(1) 0.039(2) Uani 1.00 1 d . . . C50 C 0.723(1) 0.549(1) -0.058(1) 0.048(3) Uani 1.00 1 d . . . C51 C 0.6334(7) 0.3564(8) 0.4411(9) 0.030(2) Uani 1.00 1 d . . . C52 C 0.7014(9) 0.2850(9) 0.510(1) 0.049(3) Uani 1.00 1 d . . . H1 H 0.3805(9) 1.2817(8) 0.537(1) 0.044(3) Uiso 1.00 1 c . . . H2 H 0.4085(9) 1.3727(8) 0.701(1) 0.044(3) Uiso 1.00 1 c . . . H3 H 0.3005(9) 1.3217(8) 0.623(1) 0.044(3) Uiso 1.00 1 c . . . H4 H 0.5353(9) 1.3109(9) 0.873(1) 0.043(3) Uiso 1.00 1 c . . . H5 H 0.5820(8) 1.1523(9) 0.9380(9) 0.040(3) Uiso 1.00 1 c . . . H6 H 0.5051(9) 0.964(1) 0.815(1) 0.044(3) Uiso 1.00 1 c . . . H7 H 0.3274(7) 0.8624(7) 0.4564(9) 0.030(3) Uiso 1.00 1 c . . . H8 H 0.3659(7) 0.8203(7) 0.5863(9) 0.030(3) Uiso 1.00 1 c . . . H9 H 0.1975(7) 0.8819(6) 0.6260(8) 0.030(2) Uiso 1.00 1 c . . . H10 H 0.1725(7) 0.7549(6) 0.5080(8) 0.030(2) Uiso 1.00 1 c . . . H11 H 0.4722(7) 1.0192(7) 0.340(1) 0.038(3) Uiso 1.00 1 c . . . H12 H 0.4941(7) 1.0862(7) 0.236(1) 0.038(3) Uiso 1.00 1 c . . . H13 H 0.4192(7) 1.1342(7) 0.332(1) 0.038(3) Uiso 1.00 1 c . . . H14 H 0.4066(8) 0.9487(7) 0.0092(9) 0.038(3) Uiso 1.00 1 c . . . H15 H 0.2032(8) 0.7994(7) -0.1710(9) 0.046(3) Uiso 1.00 1 c . . . H16 H 0.0498(7) 0.7354(7) -0.0896(8) 0.027(2) Uiso 1.00 1 c . . . H17 H -0.0006(6) 0.8867(6) 0.1898(7) 0.020(2) Uiso 1.00 1 c . . . H18 H -0.0277(6) 0.7558(6) 0.0889(7) 0.020(2) Uiso 1.00 1 c . . . H19 H 0.0079(6) 0.7226(5) 0.2954(7) 0.022(2) Uiso 1.00 1 c . . . H20 H 0.1359(6) 0.7286(5) 0.2904(7) 0.022(2) Uiso 1.00 1 c . . . H21 H -0.0193(6) 0.8280(6) 0.5051(8) 0.030(2) Uiso 1.00 1 c . . . H22 H -0.0634(6) 0.8940(6) 0.3901(8) 0.029(2) Uiso 1.00 1 c . . . H23 H 0.0595(8) 1.0989(7) 0.5690(9) 0.036(3) Uiso 1.00 1 c . . . H24 H 0.1395(8) 1.0509(7) 0.6650(9) 0.036(3) Uiso 1.00 1 c . . . H25 H -0.151(1) 1.120(1) 0.572(1) 0.078(5) Uiso 1.00 1 c . . . H26 H -0.2707(9) 1.134(1) 0.721(1) 0.071(5) Uiso 1.00 1 c . . . H27 H -0.243(1) 1.052(1) 0.901(1) 0.065(4) Uiso 1.00 1 c . . . H28 H -0.0822(7) 0.9708(8) 0.9726(9) 0.036(2) Uiso 1.00 1 c . . . H29 H 0.0522(7) 0.9548(7) 0.8093(8) 0.031(2) Uiso 1.00 1 c . . . H30 H 0.0154(7) 1.3288(6) 0.2536(8) 0.028(2) Uiso 1.00 1 c . . . H31 H -0.0676(7) 1.2308(6) 0.1706(8) 0.028(2) Uiso 1.00 1 c . . . H32 H 0.0244(7) 1.2718(6) 0.1526(8) 0.028(2) Uiso 1.00 1 c . . . H33 H 0.3098(9) 0.2537(7) 0.202(1) 0.042(3) Uiso 1.00 1 c . . . H34 H 0.4088(9) 0.2559(7) 0.132(1) 0.042(3) Uiso 1.00 1 c . . . H35 H 0.2818(9) 0.1686(7) 0.047(1) 0.042(3) Uiso 1.00 1 c . . . H36 H 0.1551(8) 0.2188(8) -0.130(1) 0.034(3) Uiso 1.00 1 c . . . H37 H 0.1026(8) 0.3861(8) -0.2236(9) 0.043(3) Uiso 1.00 1 c . . . H38 H 0.1972(7) 0.5853(8) -0.0658(9) 0.031(2) Uiso 1.00 1 c . . . H39 H 0.3741(8) 0.6817(7) 0.2805(9) 0.038(3) Uiso 1.00 1 c . . . H40 H 0.3341(8) 0.7277(7) 0.1305(9) 0.038(3) Uiso 1.00 1 c . . . H41 H 0.5438(8) 0.7806(8) 0.190(1) 0.040(3) Uiso 1.00 1 c . . . H42 H 0.5218(8) 0.6556(8) 0.086(1) 0.040(3) Uiso 1.00 1 c . . . H43 H 0.2762(8) 0.4103(8) 0.402(1) 0.039(3) Uiso 1.00 1 c . . . H44 H 0.1967(8) 0.4701(8) 0.480(1) 0.039(3) Uiso 1.00 1 c . . . H45 H 0.2312(8) 0.5157(8) 0.368(1) 0.039(3) Uiso 1.00 1 c . . . H46 H 0.2989(9) 0.5911(8) 0.724(1) 0.042(3) Uiso 1.00 1 c . . . H47 H 0.4871(7) 0.7555(7) 0.9125(9) 0.030(2) Uiso 1.00 1 c . . . H48 H 0.6618(7) 0.8249(7) 0.8155(9) 0.038(3) Uiso 1.00 1 c . . . H49 H 0.6956(8) 0.6502(8) 0.551(1) 0.040(3) Uiso 1.00 1 c . . . H50 H 0.7356(8) 0.7902(8) 0.646(1) 0.040(3) Uiso 1.00 1 c . . . H51 H 0.6958(8) 0.8226(8) 0.4444(9) 0.037(3) Uiso 1.00 1 c . . . H52 H 0.5671(8) 0.7954(8) 0.4524(9) 0.037(3) Uiso 1.00 1 c . . . H53 H 0.7566(8) 0.6450(8) 0.335(1) 0.038(3) Uiso 1.00 1 c . . . H54 H 0.7146(8) 0.6961(8) 0.214(1) 0.038(3) Uiso 1.00 1 c . . . H55 H 0.5779(8) 0.5011(8) 0.077(1) 0.043(3) Uiso 1.00 1 c . . . H56 H 0.6644(8) 0.4578(8) 0.182(1) 0.043(3) Uiso 1.00 1 c . . . H57 H 0.8501(9) 0.4246(9) 0.150(1) 0.048(3) Uiso 1.00 1 c . . . H58 H 0.9703(9) 0.403(1) 0.008(1) 0.077(5) Uiso 1.00 1 c . . . H59 H 0.9499(7) 0.4805(7) -0.1799(8) 0.032(2) Uiso 1.00 1 c . . . H60 H 0.7910(9) 0.6182(9) -0.182(1) 0.055(4) Uiso 1.00 1 c . . . H61 H 0.654(1) 0.585(1) -0.079(1) 0.066(4) Uiso 1.00 1 c . . . H62 H 0.7681(9) 0.2763(9) 0.479(1) 0.059(4) Uiso 1.00 1 c . . . H63 H 0.7297(9) 0.3276(9) 0.610(1) 0.059(4) Uiso 1.00 1 c . . . H64 H 0.6515(9) 0.2081(9) 0.490(1) 0.059(4) Uiso 1.00 1 c . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 0.0207(4) 0.0199(4) 0.0169(5) 0.0049(3) -0.0003(4) 0.0044(4) Cu2 0.0255(5) 0.0194(4) 0.0209(5) 0.0026(4) 0.0096(4) 0.0057(4) Cl1 0.0204(9) 0.036(1) 0.0186(9) 0.0084(7) 0.0023(7) 0.0084(8) Cl2 0.028(1) 0.038(1) 0.026(1) -0.0021(8) 0.0128(8) 0.0096(9) O1 0.088(5) 0.083(5) 0.021(3) 0.037(4) 0.033(3) 0.032(3) O2 0.060(4) 0.037(3) 0.065(5) -0.001(3) 0.021(4) 0.016(3) O3 0.042(4) 0.061(4) 0.102(7) 0.015(3) 0.034(4) 0.041(4) O4 0.053(4) 0.043(3) 0.024(3) -0.004(3) -0.013(3) -0.015(3) O5 0.045(5) 0.118(7) 0.044(5) 0.005(5) 0.010(4) 0.018(5) O6 0.055(4) 0.034(3) 0.040(4) -0.005(3) 0.006(3) 0.012(2) O7 0.043(4) 0.101(6) 0.085(6) 0.047(4) 0.043(4) 0.053(5) O8 0.066(4) 0.057(4) 0.054(4) 0.039(3) 0.024(3) 0.035(4) N1 0.033(3) 0.017(3) 0.011(3) 0.000(3) 0.006(3) -0.003(2) N2 0.015(3) 0.031(3) 0.008(3) 0.006(3) -0.005(2) 0.002(3) N3 0.018(2) 0.018(2) 0.021(3) -0.001(2) -0.005(2) 0.007(2) N4 0.054(4) 0.021(3) 0.032(4) 0.008(3) 0.023(3) 0.005(3) N5 0.016(3) 0.027(3) 0.030(4) 0.003(2) 0.011(3) 0.013(3) N6 0.022(3) 0.013(3) 0.033(4) 0.003(2) 0.010(3) 0.008(3) N7 0.029(3) 0.031(3) 0.017(3) 0.018(3) 0.016(2) 0.008(2) N8 0.011(2) 0.028(3) 0.026(3) 0.011(2) -0.003(2) 0.013(3) C1 0.049(5) 0.030(4) 0.030(4) -0.005(4) -0.011(3) -0.001(3) C2 0.023(3) 0.039(4) 0.031(4) 0.017(3) 0.005(3) 0.018(3) C3 0.037(5) 0.041(5) 0.029(5) -0.001(4) -0.004(4) -0.013(4) C4 0.026(4) 0.052(6) 0.024(4) 0.006(4) -0.012(3) -0.011(4) C5 0.048(5) 0.038(5) 0.023(4) 0.016(4) 0.010(3) 0.019(4) C6 0.040(4) 0.028(4) 0.044(5) 0.027(3) 0.022(4) 0.018(4) C7 0.019(3) 0.026(4) 0.030(4) 0.004(3) -0.000(3) 0.020(3) C8 0.035(4) 0.014(3) 0.025(4) 0.007(3) 0.013(3) 0.008(3) C9 0.023(3) 0.029(4) 0.042(5) 0.013(3) 0.016(3) 0.015(3) C10 0.031(3) 0.016(3) 0.015(3) 0.011(3) 0.008(2) -0.000(2) C11 0.043(4) 0.026(4) 0.026(4) 0.015(3) 0.025(4) 0.005(3) C12 0.064(5) 0.029(4) 0.022(4) 0.025(4) 0.030(4) 0.010(3) C13 0.037(4) 0.017(3) 0.014(3) 0.009(3) 0.002(3) -0.005(3) C14 0.030(4) 0.021(3) 0.019(3) 0.003(3) -0.003(3) 0.011(3) C15 0.013(3) 0.023(3) 0.014(3) 0.006(2) -0.004(2) -0.007(2) C16 0.018(3) 0.012(3) 0.025(3) -0.004(2) 0.014(2) 0.013(2) C17 0.026(3) 0.022(3) 0.026(4) -0.007(3) 0.017(3) 0.005(3) C18 0.039(5) 0.022(4) 0.029(4) -0.004(3) 0.012(3) 0.004(3) C19 0.033(4) 0.021(4) 0.039(5) -0.002(3) 0.015(4) -0.005(3) C20 0.069(7) 0.077(8) 0.048(6) 0.043(6) 0.028(5) 0.048(6) C21 0.057(5) 0.088(7) 0.033(5) 0.061(5) 0.018(4) 0.032(5) C22 0.052(5) 0.078(7) 0.033(5) 0.018(5) 0.031(4) 0.012(5) C23 0.027(3) 0.039(4) 0.022(3) 0.004(3) 0.012(3) 0.006(3) C24 0.020(3) 0.035(4) 0.022(3) 0.008(3) 0.010(2) 0.015(3) C25 0.035(4) 0.007(2) 0.033(4) 0.001(2) 0.016(3) 0.001(3) C26 0.024(4) 0.017(3) 0.029(4) 0.004(3) -0.006(3) 0.001(3) C27 0.053(5) 0.014(3) 0.038(4) 0.011(3) 0.006(4) 0.009(3) C28 0.029(3) 0.009(3) 0.027(4) -0.009(2) 0.012(3) -0.007(2) C29 0.032(4) 0.026(4) 0.027(4) 0.007(3) 0.001(3) 0.009(3) C30 0.037(5) 0.045(5) 0.026(4) 0.017(4) 0.007(4) 0.021(4) C31 0.016(3) 0.035(4) 0.027(4) 0.010(3) 0.005(3) 0.007(3) C32 0.012(3) 0.029(4) 0.006(3) -0.003(2) 0.000(2) 0.004(3) C33 0.048(4) 0.020(3) 0.027(4) 0.015(3) 0.015(3) -0.000(3) C34 0.032(4) 0.039(5) 0.029(4) -0.008(3) -0.002(3) 0.019(4) C35 0.030(4) 0.036(5) 0.031(4) -0.016(3) 0.007(3) 0.002(3) C36 0.028(3) 0.030(4) 0.036(5) 0.008(3) 0.014(3) 0.021(3) C37 0.037(4) 0.032(4) 0.037(5) 0.006(3) 0.014(4) 0.021(4) C38 0.027(4) 0.026(4) 0.021(4) 0.002(3) -0.000(3) 0.007(3) C39 0.031(4) 0.035(4) 0.028(4) 0.012(3) 0.013(3) 0.019(3) C40 0.022(3) 0.021(3) 0.018(3) 0.009(2) 0.012(2) 0.000(2) C41 0.029(3) 0.037(4) 0.033(4) 0.003(3) 0.016(3) 0.017(4) C42 0.036(4) 0.031(4) 0.024(4) 0.009(3) 0.003(3) -0.010(3) C43 0.029(4) 0.039(5) 0.028(5) 0.012(4) 0.008(3) 0.001(4) C44 0.036(4) 0.037(5) 0.035(5) 0.005(4) 0.025(4) -0.002(4) C45 0.027(4) 0.033(4) 0.009(3) 0.004(3) 0.004(3) 0.006(3) C46 0.040(5) 0.054(5) 0.025(5) 0.022(4) 0.015(4) 0.012(4) C47 0.046(5) 0.073(7) 0.074(8) 0.028(5) 0.043(5) 0.041(6) C48 0.024(3) 0.027(3) 0.028(4) 0.011(3) 0.007(3) 0.009(3) C49 0.047(5) 0.051(5) 0.039(4) 0.026(4) 0.022(4) 0.032(4) C50 0.051(5) 0.054(5) 0.061(6) 0.029(4) 0.029(5) 0.033(5) C51 0.020(3) 0.037(4) 0.024(4) 0.004(3) -0.002(3) 0.010(3) C52 0.040(5) 0.051(6) 0.056(7) 0.012(5) -0.000(5) 0.032(5) #============================================================================== _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'CrystalStructure' _computing_structure_solution 'SIR92' _computing_structure_refinement 'CRYSTALS' _computing_publication_material 'CrystalStructure Ver. 2.00' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu1 . N1 . 2.216(7) yes Cu1 . N2 . 2.054(6) yes Cu1 . N3 . 2.009(7) yes Cu1 . N4 . 1.930(8) yes Cu2 . N5 . 2.152(6) yes Cu2 . N6 . 1.996(7) yes Cu2 . N7 . 2.133(6) yes Cu2 . N8 . 2.005(6) yes Cl1 . O1 . 1.438(6) yes Cl1 . O2 . 1.445(8) yes Cl1 . O3 . 1.418(7) yes Cl1 . O4 . 1.442(6) yes Cl2 . O5 . 1.400(9) yes Cl2 . O6 . 1.399(7) yes Cl2 . O7 . 1.417(7) yes Cl2 . O8 . 1.446(7) yes N1 . C8 . 1.47(1) yes N1 . C16 . 1.457(9) yes N1 . C17 . 1.492(9) yes N2 . C2 . 1.292(11) yes N2 . C6 . 1.38(1) yes N3 . C10 . 1.34(1) yes N3 . C14 . 1.385(9) yes N4 . C25 . 1.219(12) yes N5 . C34 . 1.520(11) yes N5 . C42 . 1.53(1) yes N5 . C43 . 1.49(1) yes N6 . C28 . 1.404(9) yes N6 . C32 . 1.34(1) yes N7 . C36 . 1.37(1) yes N7 . C40 . 1.32(1) yes N8 . C51 . 1.072(11) yes C1 . C2 . 1.487(13) yes C1 . H1 . 0.9232(1) no C1 . H2 . 0.93506(8) no C1 . H3 . 1.04036(9) no C2 . C3 . 1.408(12) yes C3 . C4 . 1.344(14) yes C3 . H4 . 0.94997(9) no C4 . C5 . 1.386(14) yes C4 . H5 . 0.79959(8) no C5 . C6 . 1.386(12) yes C5 . H6 . 0.96616(8) no C6 . C7 . 1.509(12) yes C7 . C8 . 1.524(11) yes C7 . H7 . 0.9500(1) no C7 . H8 . 0.95007(7) no C8 . H9 . 0.84841(8) no C8 . H10 . 0.98868(11) no C9 . C10 . 1.449(11) yes C9 . H11 . 0.89612(6) no C9 . H12 . 1.06126(7) no C9 . H13 . 1.00113(9) no C10 . C11 . 1.43(1) yes C11 . C12 . 1.298(13) yes C11 . H14 . 1.12733(9) no C12 . C13 . 1.382(12) yes C12 . H15 . 1.04726(11) no C13 . C14 . 1.449(12) yes C13 . H16 . 1.03097(9) no C14 . C15 . 1.434(11) yes C15 . C16 . 1.56(1) yes C15 . H17 . 0.95003(8) no C15 . H18 . 0.94997(8) no C16 . H19 . 0.92371(7) no C16 . H20 . 1.08720(8) no C17 . C18 . 1.55(1) yes C17 . H21 . 1.08463(9) no C17 . H22 . 1.0137(1) no C18 . C19 . 1.528(13) yes C18 . H23 . 1.00479(9) no C18 . H24 . 1.08029(11) no C19 . C20 . 1.370(14) yes C19 . C24 . 1.406(13) yes C20 . C21 . 1.435(14) yes C20 . H25 . 1.06464(9) no C21 . C22 . 1.428(15) yes C21 . H26 . 0.94988(7) no C22 . C23 . 1.284(15) yes C22 . H27 . 0.97406(8) no C23 . C24 . 1.450(11) yes C23 . H28 . 1.0454(1) no C24 . H29 . 0.98190(7) no C25 . C26 . 1.437(11) yes C26 . H30 . 0.79575(8) no C26 . H31 . 0.73878(7) no C26 . H32 . 0.91974(8) no C27 . C28 . 1.515(12) yes C27 . H33 . 0.95000(9) no C27 . H34 . 0.94994(9) no C27 . H35 . 0.95001(8) no C28 . C29 . 1.394(12) yes C29 . C30 . 1.395(11) yes C29 . H36 . 1.0453(1) no C30 . C31 . 1.383(13) yes C30 . H37 . 1.0014(1) no C31 . C32 . 1.38(1) yes C31 . H38 . 1.00259(9) no C32 . C33 . 1.50(1) yes C33 . C34 . 1.550(12) yes C33 . H39 . 1.03767(11) no C33 . H40 . 1.04916(7) no C34 . H41 . 0.93659(9) no C34 . H42 . 1.1484(1) no C35 . C36 . 1.545(12) yes C35 . H43 . 0.95002(8) no C35 . H44 . 0.95004(7) no C35 . H45 . 0.95003(8) no C36 . C37 . 1.342(13) yes C37 . C38 . 1.439(12) yes C37 . H46 . 1.05487(8) no C38 . C39 . 1.414(12) yes C38 . H47 . 1.10445(11) no C39 . C40 . 1.321(11) yes C39 . H48 . 1.2221(1) no C40 . C41 . 1.59(1) yes C41 . C42 . 1.495(14) yes C41 . H49 . 0.90223(9) no C41 . H50 . 1.00082(8) no C42 . H51 . 0.95005(7) no C42 . H52 . 0.94999(7) no C43 . C44 . 1.514(12) yes C43 . H53 . 0.9500(1) no C43 . H54 . 0.94996(7) no C44 . C45 . 1.503(11) yes C44 . H55 . 0.9500(1) no C44 . H56 . 0.95002(8) no C45 . C46 . 1.376(13) yes C45 . C50 . 1.347(13) yes C46 . C47 . 1.357(13) yes C46 . H57 . 0.94991(8) no C47 . C48 . 1.359(13) yes C47 . H58 . 1.02598(7) no C48 . C49 . 1.439(11) yes C48 . H59 . 1.09323(9) no C49 . C50 . 1.325(14) yes C49 . H60 . 1.08476(9) no C50 . H61 . 0.99105(7) no C51 . C52 . 1.475(12) yes C52 . H62 . 0.95008(8) no C52 . H63 . 0.9500(1) no C52 . H64 . 0.94997(9) no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 . Cu1 . N2 . 98.3(3) yes N1 . Cu1 . N3 . 96.3(2) yes N2 . Cu1 . N3 . 122.0(3) yes N1 . Cu1 . N4 . 113.7(3) yes N2 . Cu1 . N4 . 122.4(3) yes N3 . Cu1 . N4 . 101.4(3) yes N5 . Cu2 . N6 . 98.3(3) yes N5 . Cu2 . N7 . 96.9(3) yes N6 . Cu2 . N7 . 123.3(3) yes N5 . Cu2 . N8 . 114.3(3) yes N6 . Cu2 . N8 . 124.8(3) yes N7 . Cu2 . N8 . 96.6(3) yes O1 . Cl1 . O2 . 108.2(5) yes O1 . Cl1 . O3 . 111.6(6) yes O2 . Cl1 . O3 . 105.8(5) yes O1 . Cl1 . O4 . 108.6(5) yes O2 . Cl1 . O4 . 109.4(5) yes O3 . Cl1 . O4 . 113.1(5) yes O5 . Cl2 . O6 . 109.8(5) yes O5 . Cl2 . O7 . 109.8(6) yes O6 . Cl2 . O7 . 110.7(5) yes O5 . Cl2 . O8 . 103.0(6) yes O6 . Cl2 . O8 . 110.0(4) yes O7 . Cl2 . O8 . 113.3(5) yes Cu1 . N1 . C8 . 108.0(5) yes Cu1 . N1 . C16 . 106.6(4) yes C8 . N1 . C16 . 109.3(6) yes Cu1 . N1 . C17 . 112.1(5) yes C8 . N1 . C17 . 111.5(6) yes C16 . N1 . C17 . 109.2(6) yes Cu1 . N2 . C2 . 125.4(5) yes Cu1 . N2 . C6 . 115.8(6) yes C2 . N2 . C6 . 117.9(7) yes Cu1 . N3 . C10 . 123.9(5) yes Cu1 . N3 . C14 . 117.5(5) yes C10 . N3 . C14 . 117.7(7) yes Cu1 . N4 . C25 . 168.4(7) yes Cu2 . N5 . C34 . 111.7(5) yes Cu2 . N5 . C42 . 107.5(5) yes C34 . N5 . C42 . 106.4(6) yes Cu2 . N5 . C43 . 114.9(5) yes C34 . N5 . C43 . 107.6(7) yes C42 . N5 . C43 . 108.4(6) yes Cu2 . N6 . C28 . 124.0(6) yes Cu2 . N6 . C32 . 117.5(5) yes C28 . N6 . C32 . 118.4(7) yes Cu2 . N7 . C36 . 122.1(6) yes Cu2 . N7 . C40 . 117.5(5) yes C36 . N7 . C40 . 119.7(7) yes Cu2 . N8 . C51 . 170.3(7) yes C2 . C1 . H1 . 110.3(6) no C2 . C1 . H2 . 114.5(5) no H1 . C1 . H2 . 125.116 no C2 . C1 . H3 . 123.3(6) no H1 . C1 . H3 . 101.646(9) no H2 . C1 . H3 . 78.917(6) no N2 . C2 . C1 . 120.0(7) yes N2 . C2 . C3 . 122.2(8) yes C1 . C2 . C3 . 117.7(8) yes C2 . C3 . C4 . 120.1(8) yes C2 . C3 . H4 . 120.3(6) no C4 . C3 . H4 . 119.6(5) no C3 . C4 . C5 . 119.4(8) yes C3 . C4 . H5 . 126.8(5) no C5 . C4 . H5 . 113.6(5) no C4 . C5 . C6 . 117.5(8) yes C4 . C5 . H6 . 117.8(5) no C6 . C5 . H6 . 124.1(5) no N2 . C6 . C5 . 122.8(8) yes N2 . C6 . C7 . 116.1(7) yes C5 . C6 . C7 . 121.1(7) yes C6 . C7 . C8 . 111.1(7) yes C6 . C7 . H7 . 109.9(5) no C8 . C7 . H7 . 108.3(4) no C6 . C7 . H8 . 108.6(4) no C8 . C7 . H8 . 109.4(4) no H7 . C7 . H8 . 109.463(4) no N1 . C8 . C7 . 113.9(6) yes N1 . C8 . H9 . 110.5(4) no C7 . C8 . H9 . 104.3(4) no N1 . C8 . H10 . 106.1(4) no C7 . C8 . H10 . 102.7(4) no H9 . C8 . H10 . 119.489(6) no C10 . C9 . H11 . 107.1(5) no C10 . C9 . H12 . 111.2(5) no H11 . C9 . H12 . 106.621(6) no C10 . C9 . H13 . 114.0(4) no H11 . C9 . H13 . 118.288(9) no H12 . C9 . H13 . 99.188 no N3 . C10 . C9 . 117.6(7) yes N3 . C10 . C11 . 123.0(7) yes C9 . C10 . C11 . 119.3(7) yes C10 . C11 . C12 . 119.1(7) yes C10 . C11 . H14 . 118.0(5) no C12 . C11 . H14 . 122.9(5) no C11 . C12 . C13 . 122.0(7) yes C11 . C12 . H15 . 131.5(5) no C13 . C12 . H15 . 106.5(5) no C12 . C13 . C14 . 118.4(7) yes C12 . C13 . H16 . 128.5(5) no C14 . C13 . H16 . 113.0(5) no N3 . C14 . C13 . 119.7(7) yes N3 . C14 . C15 . 117.8(7) yes C13 . C14 . C15 . 122.5(7) yes C14 . C15 . C16 . 112.6(6) yes C14 . C15 . H17 . 108.8(5) no C16 . C15 . H17 . 108.5(4) no C14 . C15 . H18 . 108.5(4) no C16 . C15 . H18 . 108.9(3) no H17 . C15 . H18 . 109.458(6) no N1 . C16 . C15 . 114.6(6) yes N1 . C16 . H19 . 109.9(3) no C15 . C16 . H19 . 110.7(3) no N1 . C16 . H20 . 110.6(4) no C15 . C16 . H20 . 110.7(4) no H19 . C16 . H20 . 99.318(9) no N1 . C17 . C18 . 111.3(6) yes N1 . C17 . H21 . 100.5(4) no C18 . C17 . H21 . 114.9(4) no N1 . C17 . H22 . 111.6(4) no C18 . C17 . H22 . 115.3(5) no H21 . C17 . H22 . 102.042(7) no C17 . C18 . C19 . 112.1(6) yes C17 . C18 . H23 . 114.7(4) no C19 . C18 . H23 . 112.6(5) no C17 . C18 . H24 . 112.2(5) no C19 . C18 . H24 . 112.5(5) no H23 . C18 . H24 . 91.176(9) no C18 . C19 . C20 . 119.8(9) yes C18 . C19 . C24 . 119.8(8) yes C20 . C19 . C24 . 120.4(8) yes C19 . C20 . C21 . 120.4(9) yes C19 . C20 . H25 . 122.7(6) no C21 . C20 . H25 . 116.8(6) no C20 . C21 . C22 . 116.2(8) yes C20 . C21 . H26 . 118.6(6) no C22 . C21 . H26 . 124.1(6) no C21 . C22 . C23 . 124.6(9) yes C21 . C22 . H27 . 111.4(6) no C23 . C22 . H27 . 124.0(6) no C22 . C23 . C24 . 119.4(9) yes C22 . C23 . H28 . 118.7(6) no C24 . C23 . H28 . 121.8(5) no C19 . C24 . C23 . 118.9(8) yes C19 . C24 . H29 . 111.4(5) no C23 . C24 . H29 . 129.6(5) no N4 . C25 . C26 . 177.2(8) yes C25 . C26 . H30 . 117.2(4) no C25 . C26 . H31 . 124.6(4) no H30 . C26 . H31 . 116.057(6) no C25 . C26 . H32 . 108.2(5) no H30 . C26 . H32 . 81.422(4) no H31 . C26 . H32 . 93.767(9) no C28 . C27 . H33 . 111.5(5) no C28 . C27 . H34 . 108.8(5) no H33 . C27 . H34 . 109.470(9) no C28 . C27 . H35 . 108.1(4) no H33 . C27 . H35 . 109.473(5) no H34 . C27 . H35 . 109.476(5) no N6 . C28 . C27 . 115.8(7) yes N6 . C28 . C29 . 120.2(8) yes C27 . C28 . C29 . 123.8(7) yes C28 . C29 . C30 . 120.6(8) yes C28 . C29 . H36 . 113.4(5) no C30 . C29 . H36 . 125.2(5) no C29 . C30 . C31 . 117.4(8) yes C29 . C30 . H37 . 124.7(5) no C31 . C30 . H37 . 117.0(5) no C30 . C31 . C32 . 121.4(8) yes C30 . C31 . H38 . 121.9(5) no C32 . C31 . H38 . 116.1(5) no N6 . C32 . C31 . 121.8(7) yes N6 . C32 . C33 . 118.4(7) yes C31 . C32 . C33 . 119.8(7) yes C32 . C33 . C34 . 113.2(6) yes C32 . C33 . H39 . 106.2(4) no C34 . C33 . H39 . 106.6(5) no C32 . C33 . H40 . 109.1(4) no C34 . C33 . H40 . 106.1(5) no H39 . C33 . H40 . 115.771(3) no N5 . C34 . C33 . 110.9(7) yes N5 . C34 . H41 . 116.6(4) no C33 . C34 . H41 . 119.9(5) no N5 . C34 . H42 . 102.9(5) no C33 . C34 . H42 . 110.5(5) no H41 . C34 . H42 . 92.805(3) no C36 . C35 . H43 . 109.2(5) no C36 . C35 . H44 . 108.6(5) no H43 . C35 . H44 . 109.475(9) no C36 . C35 . H45 . 110.6(5) no H43 . C35 . H45 . 109.475(4) no H44 . C35 . H45 . 109.468(8) no N7 . C36 . C35 . 116.8(8) yes N7 . C36 . C37 . 121.3(8) yes C35 . C36 . C37 . 121.9(8) yes C36 . C37 . C38 . 119.5(8) yes C36 . C37 . H46 . 120.1(5) no C38 . C37 . H46 . 120.4(5) no C37 . C38 . C39 . 116.0(8) yes C37 . C38 . H47 . 124.3(5) no C39 . C38 . H47 . 119.7(5) no C38 . C39 . C40 . 120.4(7) yes C38 . C39 . H48 . 124.9(5) no C40 . C39 . H48 . 112.0(5) no N7 . C40 . C39 . 123.1(7) yes N7 . C40 . C41 . 116.3(6) yes C39 . C40 . C41 . 120.4(7) yes C40 . C41 . C42 . 111.7(7) yes C40 . C41 . H49 . 95.4(4) no C42 . C41 . H49 . 119.9(5) no C40 . C41 . H50 . 106.4(4) no C42 . C41 . H50 . 106.9(5) no H49 . C41 . H50 . 115.369(4) no N5 . C42 . C41 . 112.4(7) yes N5 . C42 . H51 . 110.1(4) no C41 . C42 . H51 . 109.8(5) no N5 . C42 . H52 . 107.4(4) no C41 . C42 . H52 . 107.5(5) no H51 . C42 . H52 . 109.464(9) no N5 . C43 . C44 . 111.1(7) yes N5 . C43 . H53 . 109.5(5) no C44 . C43 . H53 . 111.0(6) no N5 . C43 . H54 . 109.2(5) no C44 . C43 . H54 . 106.7(6) no H53 . C43 . H54 . 109.463(7) no C43 . C44 . C45 . 113.6(8) yes C43 . C44 . H55 . 108.9(5) no C45 . C44 . H55 . 108.9(5) no C43 . C44 . H56 . 109.0(6) no C45 . C44 . H56 . 106.9(6) no H55 . C44 . H56 . 109.456(5) no C44 . C45 . C46 . 123.7(8) yes C44 . C45 . C50 . 120.8(9) yes C46 . C45 . C50 . 115.4(8) yes C45 . C46 . C47 . 122.0(10) yes C45 . C46 . H57 . 118.2(5) no C47 . C46 . H57 . 119.6(7) no C46 . C47 . C48 . 122.7(10) yes C46 . C47 . H58 . 118.6(7) no C48 . C47 . H58 . 117.2(6) no C47 . C48 . C49 . 114.7(8) yes C47 . C48 . H59 . 118.8(5) no C49 . C48 . H59 . 126.4(5) no C48 . C49 . C50 . 120.1(9) yes C48 . C49 . H60 . 122.1(5) no C50 . C49 . H60 . 111.4(6) no C45 . C50 . C49 . 124.9(10) yes C45 . C50 . H61 . 117.4(6) no C49 . C50 . H61 . 117.7(6) no N8 . C51 . C52 . 175.0(9) yes C51 . C52 . H62 . 110.3(6) no C51 . C52 . H63 . 106.8(6) no H62 . C52 . H63 . 109.476(9) no C51 . C52 . H64 . 111.3(5) no H62 . C52 . H64 . 109.474 no H63 . C52 . H64 . 109.470(9) no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_site_symmetry_1 _geom_torsion_atom_site_label_2 _geom_torsion_site_symmetry_2 _geom_torsion_atom_site_label_3 _geom_torsion_site_symmetry_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag N2 . Cu1 . N1 . C8 . -20.2(1) yes N2 . Cu1 . N1 . C16 . -137.5(1) yes N2 . Cu1 . N1 . C17 . 103.0(1) yes N3 . Cu1 . N1 . C8 . 103.5(1) yes N3 . Cu1 . N1 . C16 . -13.8(1) yes N3 . Cu1 . N1 . C17 . -133.3(1) yes N4 . Cu1 . N1 . C8 . -151.1(1) yes N4 . Cu1 . N1 . C16 . 91.5(1) yes N4 . Cu1 . N1 . C17 . -27.9(2) yes N1 . Cu1 . N2 . C2 . -136.2(1) yes N1 . Cu1 . N2 . C6 . 32.5(1) yes N3 . Cu1 . N2 . C2 . 121.0(1) yes N3 . Cu1 . N2 . C6 . -70.3(1) yes N4 . Cu1 . N2 . C2 . -11.2(2) yes N4 . Cu1 . N2 . C6 . 157.5(1) yes N1 . Cu1 . N3 . C10 . -149.1(1) yes N1 . Cu1 . N3 . C14 . 42.0(1) yes N2 . Cu1 . N3 . C10 . -45.3(2) yes N2 . Cu1 . N3 . C14 . 145.9(1) yes N4 . Cu1 . N3 . C10 . 95.1(1) yes N4 . Cu1 . N3 . C14 . -73.8(1) yes N1 . Cu1 . N4 . C25 . -106.0(6) yes N2 . Cu1 . N4 . C25 . 136.3(6) yes N3 . Cu1 . N4 . C25 . -3.9(7) yes N6 . Cu2 . N5 . C34 . 20.8(1) yes N6 . Cu2 . N5 . C42 . 137.2(1) yes N6 . Cu2 . N5 . C43 . -102.1(1) yes N7 . Cu2 . N5 . C34 . -104.4(1) yes N7 . Cu2 . N5 . C42 . 12.0(1) yes N7 . Cu2 . N5 . C43 . 132.7(1) yes N8 . Cu2 . N5 . C34 . 155.1(1) yes N8 . Cu2 . N5 . C42 . -88.5(1) yes N8 . Cu2 . N5 . C43 . 32.2(1) yes N5 . Cu2 . N6 . C28 . 142.2(1) yes N5 . Cu2 . N6 . C32 . -33.8(1) yes N7 . Cu2 . N6 . C28 . -113.8(1) yes N7 . Cu2 . N6 . C32 . 70.1(2) yes N8 . Cu2 . N6 . C28 . 14.8(2) yes N8 . Cu2 . N6 . C32 . -161.3(1) yes N5 . Cu2 . N7 . C36 . 147.7(1) yes N5 . Cu2 . N7 . C40 . -42.1(1) yes N6 . Cu2 . N7 . C36 . 43.0(2) yes N6 . Cu2 . N7 . C40 . -146.8(1) yes N8 . Cu2 . N7 . C36 . -96.7(1) yes N8 . Cu2 . N7 . C40 . 73.5(1) yes N5 . Cu2 . N8 . C51 . 75.6(7) yes N6 . Cu2 . N8 . C51 . -163.9(7) yes N7 . Cu2 . N8 . C51 . -25.1(7) yes Cu1 . N1 . C8 . C7 . -28.0(1) yes C16 . N1 . C8 . C7 . 87.7(1) yes C17 . N1 . C8 . C7 . -151.6(1) yes Cu1 . N1 . C16 . C15 . -37.7(8) yes C8 . N1 . C16 . C15 . -154.3(9) yes C17 . N1 . C16 . C15 . 83.6(1) yes Cu1 . N1 . C17 . C18 . -47.1(9) yes C8 . N1 . C17 . C18 . 74.1(1) yes C16 . N1 . C17 . C18 . -165.1(9) yes Cu1 . N2 . C2 . C1 . -11.9(1) yes Cu1 . N2 . C2 . C3 . 173.0(8) yes C6 . N2 . C2 . C1 . 179.6(1) yes C6 . N2 . C2 . C3 . 4.4(2) yes Cu1 . N2 . C6 . C5 . -171.8(1) yes Cu1 . N2 . C6 . C7 . 6.4(1) yes C2 . N2 . C6 . C5 . -2.2(2) yes C2 . N2 . C6 . C7 . 176.0(1) yes Cu1 . N3 . C10 . C9 . 12.4(1) yes Cu1 . N3 . C10 . C11 . -166.5(8) yes C14 . N3 . C10 . C9 . -178.8(1) yes C14 . N3 . C10 . C11 . 2.3(2) yes Cu1 . N3 . C14 . C13 . 166.9(8) yes Cu1 . N3 . C14 . C15 . -12.4(1) yes C10 . N3 . C14 . C13 . -2.7(2) yes C10 . N3 . C14 . C15 . 178.1(1) yes Cu1 . N4 . C25 . C26 . 97.4(2) yes Cu2 . N5 . C34 . C33 . 24.6(1) yes C42 . N5 . C34 . C33 . -92.5(1) yes C43 . N5 . C34 . C33 . 151.6(1) yes Cu2 . N5 . C42 . C41 . 41.7(1) yes C34 . N5 . C42 . C41 . 161.5(1) yes C43 . N5 . C42 . C41 . -83.1(2) yes Cu2 . N5 . C43 . C44 . 42.2(1) yes C34 . N5 . C43 . C44 . -82.9(1) yes C42 . N5 . C43 . C44 . 162.5(1) yes Cu2 . N6 . C28 . C27 . 4.3(1) yes Cu2 . N6 . C28 . C29 . -171.1(8) yes C32 . N6 . C28 . C27 . -179.7(1) yes C32 . N6 . C28 . C29 . 4.9(2) yes Cu2 . N6 . C32 . C31 . 173.1(7) yes Cu2 . N6 . C32 . C33 . -3.5(1) yes C28 . N6 . C32 . C31 . -3.2(2) yes C28 . N6 . C32 . C33 . -179.8(1) yes Cu2 . N7 . C36 . C35 . -12.7(1) yes Cu2 . N7 . C36 . C37 . 169.8(9) yes C40 . N7 . C36 . C35 . 177.3(1) yes C40 . N7 . C36 . C37 . -0.2(2) yes Cu2 . N7 . C40 . C39 . -171.4(8) yes Cu2 . N7 . C40 . C41 . 13.8(1) yes C36 . N7 . C40 . C39 . -1.0(2) yes C36 . N7 . C40 . C41 . -175.7(1) yes Cu2 . N8 . C51 . C52 . 119.3(9) yes N2 . C2 . C3 . C4 . -3.6(2) yes C1 . C2 . C3 . C4 . -178.8(1) yes C2 . C3 . C4 . C5 . 0.1(2) yes C3 . C4 . C5 . C6 . 2.0(2) yes C4 . C5 . C6 . N2 . -1.0(2) yes C4 . C5 . C6 . C7 . -179.2(1) yes N2 . C6 . C7 . C8 . -72.0(1) yes C5 . C6 . C7 . C8 . 106.3(2) yes C6 . C7 . C8 . N1 . 85.7(1) yes N3 . C10 . C11 . C12 . 0.8(2) yes C9 . C10 . C11 . C12 . -178.1(1) yes C10 . C11 . C12 . C13 . -3.4(2) yes C11 . C12 . C13 . C14 . 2.9(2) yes C12 . C13 . C14 . N3 . 0.2(2) yes C12 . C13 . C14 . C15 . 179.4(1) yes N3 . C14 . C15 . C16 . -53.8(1) yes C13 . C14 . C15 . C16 . 127.0(1) yes C14 . C15 . C16 . N1 . 87.1(1) yes N1 . C17 . C18 . C19 . -154.6(1) yes C17 . C18 . C19 . C20 . -96.0(2) yes C17 . C18 . C19 . C24 . 83.7(2) yes C18 . C19 . C20 . C21 . 178.6(1) yes C24 . C19 . C20 . C21 . -1.1(2) yes C18 . C19 . C24 . C23 . 178.4(1) yes C20 . C19 . C24 . C23 . -1.9(2) yes C19 . C20 . C21 . C22 . 3.4(2) yes C20 . C21 . C22 . C23 . -2.8(3) yes C21 . C22 . C23 . C24 . -0.1(2) yes C22 . C23 . C24 . C19 . 2.5(2) yes N6 . C28 . C29 . C30 . -2.8(2) yes C27 . C28 . C29 . C30 . -177.8(1) yes C28 . C29 . C30 . C31 . -1.1(2) yes C29 . C30 . C31 . C32 . 3.0(2) yes C30 . C31 . C32 . N6 . -0.8(2) yes C30 . C31 . C32 . C33 . 175.8(1) yes N6 . C32 . C33 . C34 . 67.7(1) yes C31 . C32 . C33 . C34 . -109.0(1) yes C32 . C33 . C34 . N5 . -78.0(1) yes N7 . C36 . C37 . C38 . 1.9(2) yes C35 . C36 . C37 . C38 . -175.4(1) yes C36 . C37 . C38 . C39 . -2.5(2) yes C37 . C38 . C39 . C40 . 1.4(2) yes C38 . C39 . C40 . N7 . 0.3(2) yes C38 . C39 . C40 . C41 . 174.8(1) yes N7 . C40 . C41 . C42 . 53.3(2) yes C39 . C40 . C41 . C42 . -121.5(1) yes C40 . C41 . C42 . N5 . -89.3(1) yes N5 . C43 . C44 . C45 . 157.8(1) yes C43 . C44 . C45 . C46 . 95.9(2) yes C43 . C44 . C45 . C50 . -81.5(2) yes C44 . C45 . C46 . C47 . -178.6(1) yes C50 . C45 . C46 . C47 . -1.1(2) yes C44 . C45 . C50 . C49 . 179.1(1) yes C46 . C45 . C50 . C49 . 1.5(2) yes C45 . C46 . C47 . C48 . -1.1(2) yes C46 . C47 . C48 . C49 . 2.6(2) yes C47 . C48 . C49 . C50 . -2.2(2) yes C48 . C49 . C50 . C45 . 0.2(2) yes loop_ _geom_contact_atom_site_label_1 _geom_contact_site_symmetry_1 _geom_contact_atom_site_label_2 _geom_contact_site_symmetry_2 _geom_contact_distance _geom_contact_publ_flag Cu1 . N1 . 2.216(7) yes Cu1 . N2 . 2.054(6) yes Cu1 . N3 . 2.009(7) yes Cu1 . N4 . 1.930(8) yes Cu1 . C1 . 3.261(9) yes Cu1 . C2 . 2.994(8) yes Cu1 . C6 . 2.928(9) yes Cu1 . C7 . 2.981(7) yes Cu1 . C8 . 3.015(7) yes Cu1 . C9 . 3.170(8) yes Cu1 . C10 . 2.971(7) yes Cu1 . C14 . 2.919(8) yes Cu1 . C15 . 3.042(7) yes Cu1 . C16 . 2.980(5) yes Cu1 . C17 . 3.103(6) yes Cu1 . C18 . 3.257(9) yes Cu1 . C25 . 3.134(9) yes Cu1 . H1 . 2.998(9) no Cu1 . H3 . 3.38(1) no Cu1 . H7 . 2.685(8) no Cu1 . H9 . 3.321(7) no Cu1 . H11 . 3.300(8) no Cu1 . H13 . 2.908(8) no Cu1 . H17 . 2.841(7) no Cu1 . H20 . 3.395(6) no Cu1 . H22 . 3.454(6) no Cu1 . H23 . 2.939(9) no Cu1 . H24 . 3.044(8) no Cu2 . N5 . 2.152(6) yes Cu2 . N6 . 1.996(7) yes Cu2 . N7 . 2.133(6) yes Cu2 . N8 . 2.005(6) yes Cu2 . C27 . 3.195(9) yes Cu2 . C28 . 3.015(7) yes Cu2 . C32 . 2.873(7) yes Cu2 . C33 . 3.010(9) yes Cu2 . C34 . 3.059(9) yes Cu2 . C35 . 3.25(1) yes Cu2 . C36 . 3.085(9) yes Cu2 . C40 . 2.984(7) yes Cu2 . C41 . 3.072(9) yes Cu2 . C42 . 2.993(9) yes Cu2 . C43 . 3.091(9) yes Cu2 . C44 . 3.219(8) yes Cu2 . C51 . 3.067(9) yes Cu2 . H33 . 3.108(8) no Cu2 . H34 . 2.962(8) no Cu2 . H39 . 2.682(8) no Cu2 . H42 . 3.484(9) no Cu2 . H43 . 2.983(9) no Cu2 . H45 . 3.16(1) no Cu2 . H49 . 2.834(9) no Cu2 . H52 . 3.198(8) no Cu2 . H53 . 3.377(9) no Cu2 . H55 . 3.049(8) no Cu2 . H56 . 2.994(8) no Cl1 . O1 . 1.438(6) yes Cl1 . O2 . 1.445(8) yes Cl1 . O3 . 1.418(7) yes Cl1 . O4 . 1.442(6) yes Cl1 . H5 1_454 3.60(1) no Cl1 . H12 1_455 3.102(8) no Cl1 . H14 1_455 3.494(9) no Cl1 . H27 1_554 3.22(1) no Cl1 . H31 . 3.434(8) no Cl1 . H41 1_455 3.231(9) no Cl1 . H62 1_465 3.597(12) no Cl2 . O5 . 1.400(9) yes Cl2 . O6 . 1.399(7) yes Cl2 . O7 . 1.417(7) yes Cl2 . O8 . 1.446(7) yes Cl2 . H10 1_655 3.452(7) no Cl2 . H30 1_645 3.522(8) no Cl2 . H37 1_656 3.445(8) no Cl2 . H44 1_655 3.00(1) no Cl2 . H46 1_655 3.56(1) no Cl2 . H59 1_556 3.131(8) no Cl2 . H62 . 3.422(11) no O1 . O2 . 2.336(11) yes O1 . O3 . 2.362(11) yes O1 . O4 . 2.34(1) yes O1 . C9 1_455 3.429(11) yes O1 . C20 . 3.333(14) yes O1 . C34 1_455 3.545(13) yes O1 . C42 1_455 3.550(12) yes O1 . C52 1_465 3.562(14) yes O1 . H11 1_455 2.972(11) no O1 . H12 1_455 2.939(11) no O1 . H22 . 3.168(12) no O1 . H25 . 2.621(15) no O1 . H41 1_455 2.690(13) no O1 . H51 1_455 2.819(12) no O1 . H52 1_455 3.592(12) no O1 . H54 1_455 3.474(13) no O1 . H62 1_465 3.212(14) no O1 . H64 1_465 3.024(14) no O2 . O3 . 2.283(12) yes O2 . O4 . 2.357(9) yes O2 . C4 1_454 3.563(13) yes O2 . C26 . 3.307(11) yes O2 . C52 1_465 3.364(16) yes O2 . H5 1_454 2.787(13) no O2 . H12 1_455 2.828(11) no O2 . H27 1_554 3.095(13) no O2 . H31 . 2.746(11) no O2 . H62 1_465 2.819(15) no O2 . H64 1_465 3.315(16) no O3 . O4 . 2.385(11) yes O3 . N4 . 3.411(11) yes O3 . C15 . 3.480(11) yes O3 . C22 1_554 3.424(14) yes O3 . C23 1_554 3.279(13) yes O3 . C25 . 3.094(11) yes O3 . C26 . 3.25(1) yes O3 . H17 . 2.601(11) no O3 . H22 . 3.029(13) no O3 . H27 1_554 2.927(15) no O3 . H28 1_554 2.475(12) no O3 . H31 . 2.878(11) no O3 . H48 1_454 3.430(13) no O4 . C5 1_454 3.500(12) yes O4 . C11 1_455 3.372(11) yes O4 . C34 1_455 3.559(12) yes O4 . C38 1_454 3.03(1) yes O4 . C39 1_454 3.25(1) yes O4 . H5 1_454 3.309(14) no O4 . H6 1_454 2.702(12) no O4 . H12 1_455 3.039(11) no O4 . H14 1_455 2.445(12) no O4 . H27 1_554 3.158(13) no O4 . H41 1_455 2.697(13) no O4 . H42 1_455 3.431(12) no O4 . H47 1_454 2.23(1) no O4 . H48 1_454 2.770(11) no O5 . O6 . 2.290(12) yes O5 . O7 . 2.304(12) yes O5 . O8 . 2.228(12) yes O5 . C12 1_656 3.198(12) yes O5 . C13 1_656 3.242(11) yes O5 . C31 1_656 3.520(14) yes O5 . C37 1_655 3.350(13) yes O5 . H10 1_655 3.038(13) no O5 . H15 1_656 2.396(13) no O5 . H16 1_656 2.755(11) no O5 . H37 1_656 3.153(14) no O5 . H38 1_656 2.806(14) no O5 . H44 1_655 2.915(13) no O5 . H46 1_655 2.495(13) no O5 . H59 1_556 3.053(13) no O6 . O7 . 2.316(11) yes O6 . O8 . 2.331(9) yes O6 . C16 1_655 3.520(8) yes O6 . C26 1_645 3.595(9) yes O6 . C35 1_655 3.410(12) yes O6 . C46 . 3.330(12) yes O6 . H10 1_655 2.766(9) no O6 . H19 1_655 2.803(8) no O6 . H20 1_655 3.404(8) no O6 . H21 1_655 3.24(1) no O6 . H30 1_645 2.89(1) no O6 . H44 1_655 2.776(13) no O6 . H45 1_655 3.184(12) no O6 . H53 . 3.183(12) no O6 . H57 . 2.719(11) no O7 . O8 . 2.391(11) yes O7 . N8 . 3.49(1) yes O7 . C41 . 3.353(13) yes O7 . C48 1_556 3.453(12) yes O7 . C49 1_556 3.402(12) yes O7 . C51 . 3.151(12) yes O7 . C52 . 3.381(14) yes O7 . H16 1_656 3.343(13) no O7 . H49 . 2.587(12) no O7 . H50 . 3.513(13) no O7 . H53 . 3.087(13) no O7 . H59 1_556 2.885(12) no O7 . H60 1_556 2.909(12) no O7 . H62 . 3.189(14) no O7 . H63 . 3.203(14) no O8 . C25 1_645 3.583(11) yes O8 . C26 1_645 3.360(11) yes O8 . C30 1_656 3.494(11) yes O8 . C52 . 3.425(13) yes O8 . H30 1_645 3.010(12) no O8 . H37 1_656 2.55(1) no O8 . H44 1_655 2.760(12) no O8 . H59 1_556 2.947(11) no O8 . H62 . 2.679(13) no O8 . H63 . 3.434(13) no N1 . N2 . 3.231(9) yes N1 . N3 . 3.150(9) yes N1 . N4 . 3.48(1) yes N1 . C6 . 3.255(11) yes N1 . C7 . 2.51(1) yes N1 . C8 . 1.47(1) yes N1 . C14 . 3.271(11) yes N1 . C15 . 2.54(1) yes N1 . C16 . 1.457(9) yes N1 . C17 . 1.492(9) yes N1 . C18 . 2.511(11) yes N1 . H7 . 2.55(1) no N1 . H8 . 3.27(1) no N1 . H9 . 1.94(1) no N1 . H10 . 1.99(1) no N1 . H17 . 2.58(1) no N1 . H18 . 3.28(1) no N1 . H19 . 1.973(9) no N1 . H20 . 2.102(9) no N1 . H21 . 1.998(9) no N1 . H22 . 2.09(1) no N1 . H23 . 2.902(11) no N1 . H24 . 2.59(1) no N2 . N3 . 3.554(9) yes N2 . N4 . 3.49(1) yes N2 . C1 . 2.408(12) yes N2 . C2 . 1.292(11) yes N2 . C3 . 2.364(11) yes N2 . C4 . 2.772(11) yes N2 . C5 . 2.424(11) yes N2 . C6 . 1.38(1) yes N2 . C7 . 2.449(11) yes N2 . C8 . 3.09(1) yes N2 . C9 . 3.512(11) yes N2 . H1 . 2.569(12) no N2 . H2 . 3.193(12) no N2 . H3 . 2.977(13) no N2 . H4 . 3.208(11) no N2 . H5 . 3.566(11) no N2 . H6 . 3.309(11) no N2 . H7 . 2.606(11) no N2 . H8 . 3.218(11) no N2 . H9 . 3.06(1) no N2 . H11 . 3.254(11) no N2 . H13 . 3.179(11) no N2 . H23 . 3.565(12) no N2 . H24 . 2.929(12) no N3 . N4 . 3.05(1) yes N3 . C9 . 2.39(1) yes N3 . C10 . 1.34(1) yes N3 . C11 . 2.44(1) yes N3 . C12 . 2.79(1) yes N3 . C13 . 2.45(1) yes N3 . C14 . 1.385(9) yes N3 . C15 . 2.414(9) yes N3 . C16 . 2.943(8) yes N3 . H7 . 2.87(1) no N3 . H11 . 2.67(1) no N3 . H12 . 3.27(1) no N3 . H13 . 2.68(1) no N3 . H14 . 3.42(1) no N3 . H16 . 3.33(1) no N3 . H17 . 2.669(9) no N3 . H18 . 3.191(9) no N3 . H20 . 2.986(8) no N3 . H40 . 3.02(1) no N4 . C1 . 3.384(12) yes N4 . C15 . 3.58(1) yes N4 . C18 . 3.495(11) yes N4 . C25 . 1.219(12) yes N4 . C26 . 2.655(11) yes N4 . H1 . 3.030(12) no N4 . H3 . 2.996(12) no N4 . H13 . 3.574(11) no N4 . H17 . 2.91(1) no N4 . H22 . 3.598(9) no N4 . H23 . 2.726(11) no N4 . H30 . 3.110(11) no N4 . H31 . 3.123(12) no N4 . H32 . 3.080(12) no N4 . H33 1_565 3.366(12) no N4 . H43 1_565 3.311(11) no N5 . N6 . 3.140(8) yes N5 . N7 . 3.207(8) yes N5 . N8 . 3.494(9) yes N5 . C32 . 3.210(9) yes N5 . C33 . 2.529(11) yes N5 . C34 . 1.520(11) yes N5 . C40 . 3.35(1) yes N5 . C41 . 2.514(12) yes N5 . C42 . 1.53(1) yes N5 . C43 . 1.49(1) yes N5 . C44 . 2.48(1) yes N5 . H39 . 2.55(1) no N5 . H40 . 3.382(11) no N5 . H41 . 2.112(11) no N5 . H42 . 2.099(11) no N5 . H49 . 2.634(12) no N5 . H50 . 3.314(12) no N5 . H51 . 2.06(1) no N5 . H52 . 2.03(1) no N5 . H53 . 2.016(11) no N5 . H54 . 2.013(11) no N5 . H55 . 2.505(11) no N5 . H56 . 2.828(11) no N6 . N8 . 3.545(9) yes N6 . C27 . 2.47(1) yes N6 . C28 . 1.404(9) yes N6 . C29 . 2.426(11) yes N6 . C30 . 2.811(12) yes N6 . C31 . 2.382(11) yes N6 . C32 . 1.34(1) yes N6 . C33 . 2.44(1) yes N6 . C34 . 3.11(1) yes N6 . C35 . 3.520(12) yes N6 . H33 . 2.73(1) no N6 . H34 . 2.67(1) no N6 . H35 . 3.25(1) no N6 . H36 . 3.321(11) no N6 . H38 . 3.247(11) no N6 . H39 . 2.59(1) no N6 . H40 . 3.30(1) no N6 . H42 . 3.20(1) no N6 . H43 . 3.239(12) no N6 . H45 . 3.023(12) no N6 . H55 . 3.03(1) no N7 . N8 . 3.092(9) yes N7 . C35 . 2.482(11) yes N7 . C36 . 1.37(1) yes N7 . C37 . 2.361(11) yes N7 . C38 . 2.761(11) yes N7 . C39 . 2.324(11) yes N7 . C40 . 1.32(1) yes N7 . C41 . 2.48(1) yes N7 . C42 . 2.967(12) yes N7 . H8 . 3.06(1) no N7 . H39 . 2.946(11) no N7 . H43 . 2.715(11) no N7 . H44 . 3.251(11) no N7 . H45 . 2.720(12) no N7 . H46 . 3.315(11) no N7 . H48 . 3.340(11) no N7 . H49 . 2.58(1) no N7 . H50 . 3.256(11) no N7 . H52 . 2.801(12) no N8 . C27 . 3.326(11) yes N8 . C40 . 3.587(9) yes N8 . C41 . 3.585(12) yes N8 . C44 . 3.546(12) yes N8 . C51 . 1.072(11) yes N8 . C52 . 2.544(12) yes N8 . H1 1_545 3.497(13) no N8 . H12 1_545 3.54(1) no N8 . H13 1_545 3.27(1) no N8 . H33 . 3.149(11) no N8 . H34 . 2.728(11) no N8 . H49 . 2.874(11) no N8 . H56 . 2.817(11) no N8 . H62 . 3.025(12) no N8 . H63 . 2.973(13) no N8 . H64 . 2.994(12) no C1 . C2 . 1.487(13) yes C1 . C3 . 2.477(16) yes C1 . C36 1_565 3.596(13) yes C1 . H1 . 0.9232(1) no C1 . H2 . 0.93506(8) no C1 . H3 . 1.04036(9) no C1 . H4 . 2.625(15) no C1 . H13 . 3.353(14) no C1 . H43 1_565 3.126(15) no C2 . C3 . 1.408(12) yes C2 . C4 . 2.385(12) yes C2 . C5 . 2.730(12) yes C2 . C6 . 2.286(12) yes C2 . H1 . 2.003(14) no C2 . H2 . 2.059(13) no C2 . H3 . 2.233(13) no C2 . H4 . 2.057(12) no C2 . H5 . 3.138(12) no C2 . H13 . 3.508(13) no C2 . H24 . 3.371(13) no C3 . C4 . 1.344(14) yes C3 . C5 . 2.357(15) yes C3 . C6 . 2.687(13) yes C3 . H1 . 3.131(16) no C3 . H2 . 2.574(15) no C3 . H3 . 3.214(15) no C3 . H4 . 0.94997(9) no C3 . H5 . 1.933(14) no C3 . H6 . 3.213(15) no C3 . H26 1_655 3.431(14) no C3 . H55 1_566 3.397(13) no C4 . C5 . 1.386(14) yes C4 . C6 . 2.370(12) yes C4 . H4 . 1.993(13) no C4 . H5 . 0.79959(8) no C4 . H6 . 2.026(14) no C4 . H14 1_556 3.467(14) no C4 . H26 1_655 3.146(14) no C4 . H27 1_655 3.056(15) no C4 . H34 1_566 3.514(14) no C5 . C6 . 1.386(12) yes C5 . C7 . 2.522(13) yes C5 . C8 . 3.474(13) yes C5 . H4 . 3.218(15) no C5 . H5 . 1.856(14) no C5 . H6 . 0.96616(8) no C5 . H7 . 3.189(13) no C5 . H8 . 2.557(13) no C5 . H9 . 3.191(13) no C5 . H14 1_556 3.020(12) no C5 . H26 1_655 3.413(15) no C5 . H27 1_655 3.175(15) no C5 . H48 . 3.561(13) no C6 . C7 . 1.509(12) yes C6 . C8 . 2.501(12) yes C6 . H5 . 3.057(12) no C6 . H6 . 2.087(12) no C6 . H7 . 2.039(12) no C6 . H8 . 2.024(11) no C6 . H9 . 2.437(11) no C6 . H10 . 3.268(11) no C6 . H24 . 3.216(12) no C7 . C8 . 1.524(11) yes C7 . C16 . 3.20(1) yes C7 . H6 . 2.757(12) no C7 . H7 . 0.9500(1) no C7 . H8 . 0.95007(7) no C7 . H9 . 1.918(11) no C7 . H10 . 1.99(1) no C7 . H20 . 2.85(1) no C7 . H24 . 3.548(12) no C7 . H39 . 3.338(5) no C7 . H52 . 3.486(13) no C8 . C16 . 2.39(1) yes C8 . C17 . 2.449(11) yes C8 . C18 . 3.098(12) yes C8 . H7 . 2.034(11) no C8 . H8 . 2.046(11) no C8 . H9 . 0.84841(8) no C8 . H10 . 0.98868(11) no C8 . H15 1_556 3.143(11) no C8 . H19 . 2.71(1) no C8 . H20 . 2.42(1) no C8 . H21 . 2.454(11) no C8 . H22 . 3.300(12) no C8 . H24 . 2.746(11) no C9 . C10 . 1.449(11) yes C9 . C11 . 2.487(13) yes C9 . C27 1_565 3.466(12) yes C9 . C52 1_565 3.560(13) yes C9 . H1 . 3.483(14) no C9 . H7 . 3.596(12) no C9 . H11 . 0.89612(6) no C9 . H12 . 1.06126(7) no C9 . H13 . 1.00113(9) no C9 . H14 . 2.684(12) no C9 . H33 1_565 3.197(12) no C9 . H34 1_565 3.249(12) no C9 . H35 1_565 3.383(13) no C9 . H64 1_565 2.802(14) no C10 . C11 . 1.43(1) yes C10 . C12 . 2.354(11) yes C10 . C13 . 2.727(11) yes C10 . C14 . 2.330(11) yes C10 . C27 1_565 3.598(11) yes C10 . H7 . 3.465(11) no C10 . H11 . 1.915(12) no C10 . H12 . 2.083(11) no C10 . H13 . 2.069(11) no C10 . H14 . 2.20(1) no C10 . H15 . 3.370(11) no C10 . H33 1_565 3.430(11) no C10 . H35 1_565 3.147(11) no C10 . H40 . 2.82(1) no C11 . C12 . 1.298(13) yes C11 . C13 . 2.343(12) yes C11 . C14 . 2.763(11) yes C11 . H11 . 2.942(13) no C11 . H12 . 2.557(12) no C11 . H13 . 3.189(12) no C11 . H14 . 1.12733(9) no C11 . H15 . 2.141(13) no C11 . H16 . 3.312(12) no C11 . H35 1_565 3.128(12) no C11 . H40 . 2.748(13) no C11 . H41 . 3.574(13) no C11 . H47 1_554 3.228(12) no C12 . C13 . 1.382(12) yes C12 . C14 . 2.431(12) yes C12 . H9 1_554 3.361(11) no C12 . H14 . 2.132(12) no C12 . H15 . 1.04726(11) no C12 . H16 . 2.178(12) no C12 . H29 1_554 2.912(12) no C12 . H38 . 3.034(13) no C12 . H40 . 2.854(13) no C12 . H46 1_554 3.597(12) no C12 . H47 1_554 3.493(6) no C13 . C14 . 1.449(12) yes C13 . C15 . 2.528(11) yes C13 . H14 . 3.386(12) no C13 . H15 . 1.956(11) no C13 . H16 . 1.03097(9) no C13 . H17 . 3.081(11) no C13 . H18 . 2.537(12) no C13 . H28 1_554 3.468(12) no C13 . H29 1_554 2.929(12) no C13 . H38 . 2.833(11) no C13 . H40 . 2.982(12) no C14 . C15 . 1.434(11) yes C14 . C16 . 2.49(1) yes C14 . H7 . 3.588(11) no C14 . H15 . 3.285(12) no C14 . H16 . 2.081(11) no C14 . H17 . 1.959(12) no C14 . H18 . 1.956(11) no C14 . H19 . 3.22(1) no C14 . H20 . 2.63(1) no C14 . H28 1_554 3.326(12) no C14 . H40 . 3.058(12) no C15 . C16 . 1.56(1) yes C15 . C17 . 3.21(1) yes C15 . H16 . 2.637(11) no C15 . H17 . 0.95003(8) no C15 . H18 . 0.94997(8) no C15 . H19 . 2.07(1) no C15 . H20 . 2.191(11) no C15 . H22 . 2.85(1) no C15 . H28 1_554 3.246(12) no C16 . C17 . 2.40(1) yes C16 . H7 . 2.90(1) no C16 . H9 . 3.09(1) no C16 . H10 . 2.32(1) no C16 . H17 . 2.06(1) no C16 . H18 . 2.07(1) no C16 . H19 . 0.92371(7) no C16 . H20 . 1.08720(8) no C16 . H21 . 2.620(9) no C16 . H22 . 2.48(1) no C17 . C18 . 1.55(1) yes C17 . C19 . 2.553(11) yes C17 . C20 . 3.410(14) yes C17 . C24 . 3.326(11) yes C17 . H9 . 2.469(12) no C17 . H10 . 2.893(11) no C17 . H17 . 2.89(1) no C17 . H19 . 2.46(1) no C17 . H20 . 3.31(1) no C17 . H21 . 1.08463(9) no C17 . H22 . 1.0137(1) no C17 . H23 . 2.17(1) no C17 . H24 . 2.198(11) no C17 . H25 . 3.536(14) no C17 . H29 . 3.205(11) no C18 . C19 . 1.528(13) yes C18 . C20 . 2.509(15) yes C18 . C24 . 2.539(11) yes C18 . H9 . 2.734(12) no C18 . H21 . 2.23(1) no C18 . H22 . 2.183(11) no C18 . H23 . 1.00479(9) no C18 . H24 . 1.08029(11) no C18 . H25 . 2.739(15) no C18 . H29 . 2.557(12) no C18 . H36 1_566 2.870(12) no C19 . C20 . 1.370(14) yes C19 . C21 . 2.435(12) yes C19 . C22 . 2.763(13) yes C19 . C23 . 2.460(13) yes C19 . C24 . 1.406(13) yes C19 . H21 . 2.746(11) no C19 . H22 . 2.967(11) no C19 . H23 . 2.128(13) no C19 . H24 . 2.183(13) no C19 . H25 . 2.141(15) no C19 . H26 . 3.274(12) no C19 . H28 . 3.415(14) no C19 . H29 . 1.987(13) no C19 . H36 1_566 2.725(12) no C19 . H50 1_455 3.496(12) no C19 . H51 1_455 3.500(13) no C20 . C21 . 1.435(14) yes C20 . C22 . 2.431(14) yes C20 . C23 . 2.800(15) yes C20 . C24 . 2.408(14) yes C20 . H22 . 3.447(14) no C20 . H23 . 2.685(14) no C20 . H24 . 3.317(15) no C20 . H25 . 1.06464(9) no C20 . H26 . 2.066(14) no C20 . H27 . 3.265(14) no C20 . H29 . 3.229(14) no C20 . H36 1_566 3.354(15) no C20 . H51 1_455 3.248(16) no C20 . H62 1_465 3.498(15) no C20 . H64 1_465 3.479(15) no C21 . C22 . 1.428(15) yes C21 . C23 . 2.402(13) yes C21 . C24 . 2.808(12) yes C21 . H25 . 2.138(14) no C21 . H26 . 0.94988(7) no C21 . H27 . 2.002(14) no C21 . H28 . 3.334(14) no C21 . H50 1_455 3.369(15) no C21 . H51 1_455 3.498(14) no C21 . H63 1_465 3.565(14) no C21 . H64 1_465 3.422(14) no C22 . C23 . 1.284(15) yes C22 . C24 . 2.362(13) yes C22 . H5 1_455 3.483(14) no C22 . H6 1_455 3.553(15) no C22 . H25 . 3.386(14) no C22 . H26 . 2.113(15) no C22 . H27 . 0.97406(8) no C22 . H28 . 2.007(16) no C22 . H29 . 3.293(13) no C22 . H31 1_556 3.195(13) no C22 . H32 1_556 3.491(14) no C22 . H48 1_455 2.826(14) no C22 . H50 1_455 3.012(16) no C23 . C24 . 1.450(11) yes C23 . H26 . 3.257(13) no C23 . H27 . 1.999(14) no C23 . H28 . 1.0454(1) no C23 . H29 . 2.210(11) no C23 . H31 1_556 3.365(12) no C23 . H32 1_556 3.448(11) no C23 . H48 1_455 3.033(11) no C23 . H50 1_455 2.905(12) no C24 . H21 . 3.100(11) no C24 . H23 . 3.322(11) no C24 . H24 . 2.774(12) no C24 . H25 . 3.391(14) no C24 . H27 . 3.277(12) no C24 . H28 . 2.189(11) no C24 . H29 . 0.98190(7) no C24 . H36 1_566 2.969(12) no C24 . H50 1_455 3.129(11) no C25 . C26 . 1.437(11) yes C25 . C35 1_565 3.491(11) yes C25 . H3 . 3.500(12) no C25 . H17 . 3.45(1) no C25 . H23 . 3.410(11) no C25 . H28 1_554 3.397(11) no C25 . H30 . 1.93(1) no C25 . H31 . 1.953(11) no C25 . H32 . 1.933(11) no C25 . H33 1_565 3.306(13) no C25 . H43 1_565 2.990(11) no C25 . H44 1_565 3.204(12) no C26 . C35 1_565 3.503(11) yes C26 . H28 1_554 3.475(11) no C26 . H30 . 0.79575(8) no C26 . H31 . 0.73878(7) no C26 . H32 . 0.91974(8) no C26 . H43 1_565 3.281(11) no C26 . H44 1_565 3.183(11) no C26 . H45 1_565 3.477(11) no C26 . H57 1_465 2.978(13) no C26 . H58 1_465 3.173(13) no C27 . C28 . 1.515(12) yes C27 . C29 . 2.567(13) yes C27 . H12 1_545 3.256(12) no C27 . H13 1_545 2.993(13) no C27 . H33 . 0.95000(9) no C27 . H34 . 0.94994(9) no C27 . H35 . 0.95001(8) no C27 . H36 . 2.679(13) no C27 . H43 . 3.332(14) no C28 . C29 . 1.394(12) yes C28 . C30 . 2.423(12) yes C28 . C31 . 2.741(13) yes C28 . C32 . 2.36(1) yes C28 . H32 1_545 3.580(12) no C28 . H33 . 2.062(13) no C28 . H34 . 2.031(13) no C28 . H35 . 2.02(1) no C28 . H36 . 2.048(11) no C28 . H37 . 3.349(12) no C28 . H43 . 3.506(13) no C29 . C30 . 1.395(11) yes C29 . C31 . 2.373(13) yes C29 . C32 . 2.747(11) yes C29 . H23 1_544 3.520(12) no C29 . H24 1_544 3.270(12) no C29 . H33 . 3.190(13) no C29 . H34 . 3.137(13) no C29 . H35 . 2.599(12) no C29 . H36 . 1.0453(1) no C29 . H37 . 2.130(11) no C29 . H38 . 3.292(13) no C29 . H58 1_455 3.402(13) no C30 . C31 . 1.383(13) yes C30 . C32 . 2.413(12) yes C30 . H3 1_544 3.298(15) no C30 . H36 . 2.172(11) no C30 . H37 . 1.0014(1) no C30 . H38 . 2.093(13) no C30 . H46 1_554 3.447(12) no C30 . H58 1_455 3.146(13) no C30 . H59 1_455 2.928(11) no C31 . C32 . 1.38(1) yes C31 . C33 . 2.495(12) yes C31 . C34 . 3.524(11) yes C31 . H36 . 3.350(13) no C31 . H37 . 2.042(13) no C31 . H38 . 1.00259(9) no C31 . H39 . 3.200(12) no C31 . H40 . 2.545(11) no C31 . H42 . 3.362(11) no C31 . H46 1_554 3.074(13) no C31 . H58 1_455 3.395(12) no C31 . H59 1_455 3.11(1) no C32 . C33 . 1.50(1) yes C32 . C34 . 2.55(1) yes C32 . H37 . 3.290(11) no C32 . H38 . 2.03(1) no C32 . H39 . 2.05(1) no C32 . H40 . 2.09(1) no C32 . H41 . 3.33(1) no C32 . H42 . 2.67(1) no C32 . H45 . 3.381(12) no C32 . H55 . 3.34(1) no C33 . C34 . 1.550(12) yes C33 . C42 . 3.273(13) yes C33 . H7 . 3.393(5) no C33 . H20 . 3.47(1) no C33 . H38 . 2.612(12) no C33 . H39 . 1.03767(11) no C33 . H40 . 1.04916(7) no C33 . H41 . 2.175(12) no C33 . H42 . 2.229(13) no C33 . H52 . 2.908(12) no C34 . C42 . 2.443(12) yes C34 . C43 . 2.428(13) yes C34 . C44 . 3.130(15) yes C34 . H39 . 2.098(12) no C34 . H40 . 2.098(13) no C34 . H41 . 0.93659(9) no C34 . H42 . 1.1484(1) no C34 . H47 1_554 3.066(13) no C34 . H51 . 2.740(12) no C34 . H52 . 2.463(13) no C34 . H53 . 3.220(13) no C34 . H54 . 2.423(13) no C34 . H55 . 2.774(14) no C35 . C36 . 1.545(12) yes C35 . C37 . 2.525(13) yes C35 . H1 1_545 3.288(15) no C35 . H2 1_545 3.531(15) no C35 . H3 1_545 3.091(15) no C35 . H10 . 3.527(12) no C35 . H30 1_545 2.959(11) no C35 . H32 1_545 3.467(11) no C35 . H33 . 3.424(14) no C35 . H39 . 3.588(13) no C35 . H43 . 0.95002(8) no C35 . H44 . 0.95004(7) no C35 . H45 . 0.95003(8) no C35 . H46 . 2.719(14) no C36 . C37 . 1.342(13) yes C36 . C38 . 2.403(13) yes C36 . C39 . 2.722(12) yes C36 . C40 . 2.325(11) yes C36 . H1 1_545 3.462(13) no C36 . H2 1_545 3.171(14) no C36 . H3 1_545 3.294(13) no C36 . H8 . 2.950(11) no C36 . H10 . 3.542(12) no C36 . H39 . 3.531(12) no C36 . H43 . 2.063(12) no C36 . H44 . 2.055(11) no C36 . H45 . 2.079(13) no C36 . H46 . 2.082(12) no C36 . H47 . 3.426(13) no C37 . C38 . 1.439(12) yes C37 . C39 . 2.420(12) yes C37 . C40 . 2.718(11) yes C37 . H2 1_545 3.088(14) no C37 . H3 1_545 3.368(13) no C37 . H8 . 2.959(11) no C37 . H10 . 3.570(12) no C37 . H15 1_556 3.476(12) no C37 . H43 . 3.122(13) no C37 . H44 . 2.567(13) no C37 . H45 . 3.122(14) no C37 . H46 . 1.05487(8) no C37 . H47 . 2.255(13) no C37 . H48 . 3.559(12) no C38 . C39 . 1.414(12) yes C38 . C40 . 2.374(12) yes C38 . H6 . 3.016(13) no C38 . H8 . 3.050(11) no C38 . H14 1_556 3.489(12) no C38 . H42 1_556 3.118(13) no C38 . H46 . 2.173(12) no C38 . H47 . 1.10445(11) no C38 . H48 . 2.339(11) no C38 . H61 1_556 2.948(14) no C39 . C40 . 1.321(11) yes C39 . C41 . 2.530(12) yes C39 . C42 . 3.575(12) yes C39 . H6 . 2.984(13) no C39 . H8 . 3.155(11) no C39 . H46 . 3.387(12) no C39 . H47 . 2.183(13) no C39 . H48 . 1.2221(1) no C39 . H49 . 2.899(12) no C39 . H50 . 2.549(11) no C39 . H52 . 3.392(13) no C39 . H60 1_556 3.107(12) no C39 . H61 1_556 2.916(14) no C40 . C41 . 1.59(1) yes C40 . C42 . 2.553(13) yes C40 . H8 . 3.16(1) no C40 . H47 . 3.364(12) no C40 . H48 . 2.109(11) no C40 . H49 . 1.901(11) no C40 . H50 . 2.10(1) no C40 . H51 . 3.316(13) no C40 . H52 . 2.503(13) no C40 . H60 1_556 3.220(12) no C40 . H61 1_556 3.579(13) no C41 . C42 . 1.495(14) yes C41 . C43 . 3.168(13) yes C41 . H48 . 2.609(13) no C41 . H49 . 0.90223(9) no C41 . H50 . 1.00082(8) no C41 . H51 . 2.025(13) no C41 . H52 . 1.998(14) no C41 . H53 . 2.795(13) no C41 . H60 1_556 3.270(13) no C42 . C43 . 2.449(12) yes C42 . H39 . 2.922(13) no C42 . H41 . 2.624(13) no C42 . H42 . 3.333(13) no C42 . H49 . 2.097(14) no C42 . H50 . 2.027(14) no C42 . H51 . 0.95005(7) no C42 . H52 . 0.94999(7) no C42 . H53 . 2.478(12) no C42 . H54 . 2.772(12) no C43 . C44 . 1.514(12) yes C43 . C45 . 2.524(12) yes C43 . C46 . 3.437(13) yes C43 . C50 . 3.259(15) yes C43 . H22 1_655 3.527(6) no C43 . H41 . 2.733(14) no C43 . H42 . 2.359(13) no C43 . H49 . 3.027(13) no C43 . H51 . 2.502(12) no C43 . H52 . 3.229(12) no C43 . H53 . 0.9500(1) no C43 . H54 . 0.94996(7) no C43 . H55 . 2.031(12) no C43 . H56 . 2.032(13) no C43 . H57 . 3.545(13) no C43 . H61 . 3.220(16) no C44 . C45 . 1.503(11) yes C44 . C46 . 2.540(13) yes C44 . C50 . 2.480(15) yes C44 . H4 1_544 2.937(13) no C44 . H42 . 2.583(15) no C44 . H53 . 2.055(13) no C44 . H54 . 2.004(13) no C44 . H55 . 0.9500(1) no C44 . H56 . 0.95002(8) no C44 . H57 . 2.694(14) no C44 . H61 . 2.606(16) no C45 . C46 . 1.376(13) yes C45 . C47 . 2.390(13) yes C45 . C48 . 2.822(11) yes C45 . C49 . 2.369(12) yes C45 . C50 . 1.347(13) yes C45 . H4 1_544 2.854(12) no C45 . H18 1_655 3.596(11) no C45 . H19 1_655 3.54(1) no C45 . H42 . 3.436(13) no C45 . H53 . 2.880(12) no C45 . H54 . 2.545(12) no C45 . H55 . 2.022(11) no C45 . H56 . 1.999(12) no C45 . H57 . 2.008(13) no C45 . H58 . 3.296(13) no C45 . H60 . 3.229(12) no C45 . H61 . 2.006(14) no C46 . C47 . 1.357(13) yes C46 . C48 . 2.384(12) yes C46 . C49 . 2.701(14) yes C46 . C50 . 2.302(15) yes C46 . H4 1_544 3.505(14) no C46 . H19 1_655 3.259(11) no C46 . H30 1_645 3.306(13) no C46 . H31 1_645 3.432(13) no C46 . H32 1_645 3.524(13) no C46 . H53 . 3.440(12) no C46 . H54 . 3.539(13) no C46 . H55 . 3.222(13) no C46 . H56 . 2.591(12) no C46 . H57 . 0.94991(8) no C46 . H58 . 2.056(13) no C46 . H59 . 3.356(12) no C46 . H61 . 3.199(15) no C47 . C48 . 1.359(13) yes C47 . C49 . 2.357(15) yes C47 . C50 . 2.674(16) yes C47 . H18 1_655 3.386(14) no C47 . H19 1_655 3.535(15) no C47 . H30 1_645 3.463(13) no C47 . H32 1_645 3.328(13) no C47 . H57 . 2.004(14) no C47 . H58 . 1.02598(7) no C47 . H59 . 2.116(13) no C47 . H60 . 3.309(15) no C48 . C49 . 1.439(11) yes C48 . C50 . 2.396(13) yes C48 . H16 1_655 3.111(11) no C48 . H18 1_655 3.09(1) no C48 . H37 1_655 3.334(12) no C48 . H38 1_655 3.49(1) no C48 . H57 . 3.229(12) no C48 . H58 . 2.043(13) no C48 . H59 . 1.09323(9) no C48 . H60 . 2.214(11) no C48 . H61 . 3.285(13) no C48 . H63 1_554 2.883(14) no C49 . C50 . 1.325(14) yes C49 . H16 1_655 3.351(13) no C49 . H18 1_655 2.952(13) no C49 . H58 . 3.284(15) no C49 . H59 . 2.266(12) no C49 . H60 . 1.08476(9) no C49 . H61 . 1.990(14) no C49 . H63 1_554 2.940(16) no C50 . H4 1_544 3.115(16) no C50 . H18 1_655 3.217(14) no C50 . H42 . 3.401(15) no C50 . H54 . 2.914(15) no C50 . H55 . 2.609(14) no C50 . H56 . 3.197(15) no C50 . H57 . 3.161(15) no C50 . H59 . 3.417(13) no C50 . H60 . 1.995(14) no C50 . H61 . 0.99105(7) no C51 . C52 . 1.475(12) yes C51 . H1 1_545 3.502(14) no C51 . H12 1_545 3.206(12) no C51 . H13 1_545 3.081(12) no C51 . H34 . 3.305(12) no C51 . H49 . 3.289(13) no C51 . H56 . 3.336(13) no C51 . H62 . 2.012(12) no C51 . H63 . 1.972(13) no C51 . H64 . 2.024(13) no C52 . H11 1_545 3.491(13) no C52 . H12 1_545 3.208(14) no C52 . H13 1_545 3.281(13) no C52 . H25 1_645 2.954(15) no C52 . H26 1_645 3.203(15) no C52 . H59 1_556 3.587(14) no C52 . H62 . 0.95008(8) no C52 . H63 . 0.9500(1) no C52 . H64 . 0.94997(9) no H1 . H2 . 1.64918(15) no H1 . H3 . 1.52396(11) no H1 . H4 . 3.349(15) no H1 . H13 . 2.563(14) no H1 . H33 1_565 3.245(8) no H1 . H43 1_565 2.614(15) no H1 . H44 1_565 3.465(15) no H2 . H3 . 1.25804(12) no H2 . H4 . 2.378(15) no H2 . H43 1_565 3.267(15) no H2 . H44 1_565 3.510(15) no H2 . H46 1_565 3.108(15) no H2 . H55 1_566 3.590(15) no H2 . H61 1_566 3.302(15) no H3 . H4 . 3.300(15) no H3 . H23 . 3.405(13) no H3 . H37 1_566 3.272(15) no H3 . H43 1_565 2.763(15) no H3 . H44 1_565 2.855(15) no H3 . H46 1_565 3.126(14) no H4 . H5 . 2.302(14) no H4 . H34 1_566 3.592(16) no H4 . H55 1_566 2.505(13) no H4 . H56 1_566 2.993(14) no H4 . H61 1_566 3.219(16) no H5 . H6 . 2.160(14) no H5 . H14 1_556 3.349(14) no H5 . H26 1_655 3.202(14) no H5 . H27 1_655 2.641(15) no H5 . H34 1_566 3.411(15) no H6 . H7 . 3.472(12) no H6 . H8 . 2.441(13) no H6 . H9 . 3.475(13) no H6 . H14 1_556 2.635(13) no H6 . H27 1_655 2.813(15) no H6 . H47 . 2.967(12) no H6 . H48 . 2.711(13) no H7 . H8 . 1.55131(14) no H7 . H9 . 2.640(11) no H7 . H10 . 2.361(11) no H7 . H11 . 3.072(12) no H7 . H20 . 2.42(1) no H7 . H39 . 2.665(5) no H7 . H40 . 3.341(6) no H7 . H52 . 3.109(12) no H8 . H9 . 2.356(11) no H8 . H10 . 2.153(11) no H8 . H20 . 3.26(1) no H8 . H39 . 3.177(5) no H8 . H45 . 3.549(12) no H8 . H46 . 3.537(11) no H8 . H52 . 3.108(13) no H9 . H10 . 1.58844(13) no H9 . H15 1_556 2.563(11) no H9 . H19 . 3.34(1) no H9 . H20 . 3.25(1) no H9 . H21 . 2.430(11) no H9 . H22 . 3.443(12) no H9 . H23 . 3.416(12) no H9 . H24 . 2.225(11) no H9 . H29 . 2.96(1) no H10 . H15 1_556 3.125(11) no H10 . H19 . 2.398(11) no H10 . H20 . 2.10(1) no H10 . H21 . 2.582(11) no H10 . H44 . 3.435(12) no H10 . H45 . 3.129(12) no H10 . H46 . 3.580(12) no H11 . H12 . 1.57270(12) no H11 . H13 . 1.62960(14) no H11 . H14 . 3.126(13) no H11 . H40 . 3.412(11) no H11 . H41 . 3.233(12) no H11 . H52 . 3.463(12) no H11 . H64 1_565 2.604(13) no H12 . H13 . 1.57094(11) no H12 . H14 . 2.292(12) no H12 . H33 1_565 3.236(12) no H12 . H34 1_565 2.778(12) no H12 . H35 1_565 3.231(13) no H12 . H62 1_565 3.473(14) no H12 . H64 1_565 2.610(15) no H13 . H14 . 3.409(12) no H13 . H33 1_565 2.518(12) no H13 . H34 1_565 2.851(13) no H13 . H35 1_565 3.137(13) no H13 . H64 1_565 2.655(13) no H14 . H15 . 2.610(13) no H14 . H34 1_565 3.556(11) no H14 . H35 1_565 3.230(12) no H14 . H40 . 3.351(12) no H14 . H41 . 3.444(13) no H14 . H47 1_554 2.703(12) no H15 . H16 . 2.334(12) no H15 . H29 1_554 2.816(12) no H15 . H38 . 3.076(13) no H15 . H40 . 3.499(13) no H15 . H46 1_554 2.980(12) no H15 . H47 1_554 3.429(6) no H16 . H17 . 3.229(11) no H16 . H18 . 2.262(11) no H16 . H28 1_554 3.456(12) no H16 . H29 1_554 3.113(12) no H16 . H38 . 2.737(11) no H16 . H40 . 3.563(12) no H16 . H59 1_455 2.89(1) no H16 . H60 1_455 2.945(13) no H17 . H18 . 1.55121(14) no H17 . H19 . 2.52(1) no H17 . H20 . 2.930(11) no H17 . H21 . 3.597(11) no H17 . H22 . 2.38(1) no H17 . H28 1_554 2.731(12) no H18 . H19 . 2.23(1) no H18 . H20 . 2.58(1) no H18 . H22 . 3.28(1) no H18 . H28 1_554 3.241(13) no H18 . H59 1_455 3.597(11) no H18 . H60 1_455 2.860(13) no H19 . H20 . 1.53637(14) no H19 . H21 . 2.33(1) no H19 . H22 . 2.42(1) no H19 . H53 1_455 3.17(1) no H19 . H54 1_455 3.310(11) no H19 . H57 1_455 3.454(12) no H20 . H21 . 3.369(9) no H20 . H22 . 3.53(1) no H20 . H39 . 3.015(11) no H20 . H40 . 3.25(1) no H20 . H45 . 3.187(12) no H21 . H22 . 1.63182(12) no H21 . H23 . 3.08(1) no H21 . H24 . 2.77(1) no H21 . H29 . 2.894(11) no H21 . H51 1_455 3.273(12) no H21 . H53 1_455 2.903(5) no H21 . H54 1_455 3.478(5) no H22 . H23 . 2.54(1) no H22 . H24 . 3.036(11) no H22 . H25 . 3.345(14) no H22 . H51 1_455 3.119(11) no H22 . H53 1_455 3.203(6) no H22 . H54 1_455 2.981(5) no H23 . H24 . 1.49037(11) no H23 . H25 . 2.573(15) no H23 . H29 . 3.434(12) no H23 . H36 1_566 2.839(12) no H23 . H37 1_566 3.390(13) no H24 . H29 . 2.478(11) no H24 . H35 1_566 3.596(13) no H24 . H36 1_566 2.422(12) no H25 . H26 . 2.379(14) no H25 . H51 1_455 3.445(16) no H25 . H62 1_465 2.555(15) no H25 . H63 1_465 3.063(16) no H25 . H64 1_465 2.766(15) no H26 . H27 . 2.325(15) no H26 . H62 1_465 3.507(15) no H26 . H63 1_465 2.879(15) no H26 . H64 1_465 2.765(14) no H27 . H28 . 2.334(16) no H27 . H31 1_556 2.958(14) no H27 . H32 1_556 3.578(14) no H27 . H48 1_455 2.577(14) no H27 . H50 1_455 3.419(16) no H28 . H29 . 2.630(11) no H28 . H31 1_556 3.173(12) no H28 . H32 1_556 3.414(11) no H28 . H48 1_455 2.999(11) no H28 . H50 1_455 3.344(12) no H29 . H35 1_566 3.261(12) no H29 . H36 1_566 3.039(12) no H30 . H31 . 1.30210(11) no H30 . H32 . 1.12285(9) no H30 . H43 1_565 2.924(12) no H30 . H44 1_565 2.617(11) no H30 . H45 1_565 2.839(11) no H30 . H57 1_465 2.583(13) no H30 . H58 1_465 2.880(14) no H31 . H32 . 1.21696(9) no H31 . H57 1_465 2.721(12) no H31 . H58 1_465 3.081(13) no H32 . H33 1_565 3.359(13) no H32 . H43 1_565 3.186(11) no H32 . H44 1_565 3.384(11) no H32 . H45 1_565 3.26(1) no H32 . H57 1_465 2.997(12) no H32 . H58 1_465 2.515(13) no H33 . H34 . 1.55128(12) no H33 . H35 . 1.55137(14) no H33 . H36 . 3.301(14) no H33 . H43 . 2.552(14) no H33 . H45 . 3.550(14) no H34 . H35 . 1.55135(14) no H34 . H36 . 3.334(13) no H34 . H55 . 3.585(13) no H34 . H56 . 3.399(13) no H35 . H36 . 2.333(13) no H36 . H37 . 2.568(11) no H37 . H38 . 2.367(13) no H37 . H46 1_554 3.395(13) no H37 . H58 1_455 3.199(13) no H37 . H59 1_455 2.382(12) no H38 . H39 . 3.371(12) no H38 . H40 . 2.245(12) no H38 . H46 1_554 2.788(13) no H38 . H59 1_455 2.784(11) no H39 . H40 . 1.76753(16) no H39 . H41 . 2.710(12) no H39 . H42 . 3.015(13) no H39 . H45 . 2.921(13) no H39 . H52 . 2.387(12) no H40 . H41 . 2.341(12) no H40 . H42 . 2.643(13) no H40 . H47 1_554 3.333(13) no H40 . H52 . 3.485(13) no H41 . H42 . 1.51703(13) no H41 . H47 1_554 2.683(13) no H41 . H51 . 2.610(13) no H41 . H52 . 2.611(13) no H41 . H53 . 3.469(14) no H41 . H54 . 2.409(13) no H41 . H55 . 3.375(15) no H42 . H47 1_554 2.418(12) no H42 . H51 . 3.511(12) no H42 . H52 . 3.539(13) no H42 . H53 . 3.295(13) no H42 . H54 . 2.209(12) no H42 . H55 . 2.068(15) no H42 . H56 . 3.366(15) no H42 . H61 . 2.697(15) no H43 . H44 . 1.55143(11) no H43 . H45 . 1.55141(13) no H43 . H46 . 3.343(13) no H44 . H45 . 1.55138(12) no H44 . H46 . 2.373(13) no H45 . H46 . 3.370(14) no H46 . H47 . 2.597(12) no H47 . H48 . 2.677(12) no H47 . H61 1_556 3.092(14) no H48 . H49 . 3.125(13) no H48 . H50 . 2.151(12) no H48 . H52 . 3.514(13) no H48 . H60 1_556 3.141(12) no H48 . H61 1_556 3.372(15) no H49 . H50 . 1.60917(16) no H49 . H51 . 2.616(14) no H49 . H52 . 2.735(14) no H49 . H53 . 2.525(13) no H49 . H60 1_556 2.852(13) no H50 . H51 . 2.170(13) no H50 . H52 . 2.439(14) no H50 . H53 . 3.301(13) no H50 . H60 1_556 3.137(13) no H51 . H52 . 1.55131(14) no H51 . H53 . 2.446(12) no H51 . H54 . 2.538(12) no H52 . H53 . 3.392(12) no H52 . H54 . 3.477(12) no H53 . H54 . 1.55126(13) no H53 . H55 . 2.783(13) no H53 . H56 . 2.244(12) no H53 . H57 . 3.359(13) no H54 . H55 . 2.409(12) no H54 . H56 . 2.746(14) no H54 . H61 . 2.782(16) no H55 . H56 . 1.55123(12) no H55 . H57 . 3.466(14) no H55 . H61 . 2.436(15) no H56 . H57 . 2.414(13) no H56 . H61 . 3.460(16) no H57 . H58 . 2.321(13) no H58 . H59 . 2.361(13) no H59 . H60 . 2.718(11) no H59 . H62 1_554 3.517(14) no H59 . H63 1_554 2.836(13) no H60 . H61 . 2.235(14) no H60 . H63 1_554 3.389(16) no H62 . H63 . 1.55147(13) no H62 . H64 . 1.55141(11) no H63 . H64 . 1.55133(13) no #===END data__[CuI(L3)]ClO4 (3) #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C46 H54 Cl2 Cu2 N6 O8 ' _chemical_formula_moiety 'C46 H54 Cl2 Cu2 N6 O8 ' _chemical_formula_weight 1016.97 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' #------------------------------------------------------------------------------ _cell_length_a 15.621(2) _cell_length_b 17.202(2) _cell_length_c 8.2593(9) _cell_angle_alpha 92.232(6) _cell_angle_beta 90.706(4) _cell_angle_gamma 87.545(4) _cell_volume 2215.6(4) _cell_formula_units_Z 2 _cell_measurement_reflns_used 13480 _cell_measurement_theta_min 1.7 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 173.1 #------------------------------------------------------------------------------ _exptl_crystal_description 'block' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.524 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 1.142 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.559 _exptl_absorpt_correction_T_max 0.796 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 14995 _diffrn_reflns_av_R_equivalents 0.040 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.9665 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.9665 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 9823 _reflns_number_gt 6018 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0460 _refine_ls_wR_factor_ref 0.0720 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 6018 _refine_ls_number_parameters 638 _refine_ls_goodness_of_fit_ref 0.889 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.005Fo^2^ + 1.000\s^2^(Fo)]' _refine_ls_shift/su_max 0.0030 _refine_diff_density_max 0.52 _refine_diff_density_min -0.62 _refine_ls_extinction_method 'Larson (1970) Crystallographic Computing eq. 22' _refine_ls_extinction_coef -212.6(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'N' 'N' 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Cu' 'Cu' 0.284 1.430 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Cl' 'Cl' 0.174 0.200 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'O' 'O' 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.06181(3) 0.25351(3) 0.57280(6) 0.0291(1) Uani 1.00 1 d . . . Cu2 Cu 0.56761(3) 0.24313(3) 0.45118(6) 0.0276(1) Uani 1.00 1 d . . . Cl1 Cl 0.76064(9) 0.48191(7) 0.9286(1) 0.0441(3) Uani 1.00 1 d . . . Cl2 Cl 0.72138(8) 0.01121(7) -0.0116(1) 0.0373(3) Uani 1.00 1 d . . . O1 O 0.6892(3) 0.4385(3) 0.9747(6) 0.074(2) Uani 1.00 1 d . . . O2 O 0.7773(5) 0.5435(3) 1.0416(8) 0.111(2) Uani 1.00 1 d . . . O3 O 0.7438(4) 0.5132(3) 0.7751(6) 0.087(2) Uani 1.00 1 d . . . O4 O 0.8354(3) 0.4312(2) 0.9171(5) 0.059(1) Uani 1.00 1 d . . . O5 O 0.6518(3) 0.0604(2) -0.0669(5) 0.056(1) Uani 1.00 1 d . . . O6 O 0.7975(3) 0.0317(3) -0.0870(6) 0.084(2) Uani 1.00 1 d . . . O7 O 0.7307(3) 0.0206(3) 0.1601(4) 0.056(1) Uani 1.00 1 d . . . O8 O 0.7030(3) -0.0685(2) -0.0511(5) 0.068(1) Uani 1.00 1 d . . . N1 N 0.1857(2) 0.2486(2) 0.4721(4) 0.0311(9) Uani 1.00 1 d . . . N2 N 0.0069(2) 0.3493(2) 0.4713(5) 0.032(1) Uani 1.00 1 d . . . N3 N 0.0178(2) 0.1531(2) 0.4816(4) 0.0285(9) Uani 1.00 1 d . . . N4 N 0.5464(2) 0.2520(2) 0.1993(4) 0.0276(9) Uani 1.00 1 d . . . N5 N 0.5130(3) 0.3456(2) 0.5343(4) 0.032(1) Uani 1.00 1 d . . . N6 N 0.4949(2) 0.1549(2) 0.4941(4) 0.0279(9) Uani 1.00 1 d . . . C1 C -0.0628(3) 0.3880(3) 0.5361(7) 0.039(1) Uani 1.00 1 d . . . C2 C -0.1072(3) 0.4480(3) 0.4605(7) 0.046(1) Uani 1.00 1 d . . . C3 C -0.0794(4) 0.4693(3) 0.3110(8) 0.049(2) Uani 1.00 1 d . . . C4 C -0.0072(4) 0.4322(3) 0.2471(7) 0.046(1) Uani 1.00 1 d . . . C5 C 0.0357(3) 0.3724(3) 0.3290(6) 0.034(1) Uani 1.00 1 d . . . C6 C 0.1138(3) 0.3308(3) 0.2577(5) 0.037(1) Uani 1.00 1 d . . . C7 C 0.1902(3) 0.3192(3) 0.3739(6) 0.034(1) Uani 1.00 1 d . . . C8 C -0.0673(3) 0.1476(3) 0.4580(6) 0.039(1) Uani 1.00 1 d . . . C9 C -0.1031(3) 0.0888(3) 0.3624(6) 0.042(1) Uani 1.00 1 d . . . C10 C -0.0492(4) 0.0332(3) 0.2890(6) 0.043(1) Uani 1.00 1 d . . . C11 C 0.0387(3) 0.0380(3) 0.3136(6) 0.038(1) Uani 1.00 1 d . . . C12 C 0.0708(3) 0.0982(2) 0.4092(5) 0.029(1) Uani 1.00 1 d . . . C13 C 0.1653(3) 0.1041(3) 0.4355(6) 0.037(1) Uani 1.00 1 d . . . C14 C 0.2006(3) 0.1765(3) 0.3658(6) 0.035(1) Uani 1.00 1 d . . . C15 C 0.1416(4) 0.1811(3) 0.8797(6) 0.042(1) Uani 1.00 1 d . . . C16 C 0.0706(4) 0.1523(3) 0.9469(6) 0.047(2) Uani 1.00 1 d . . . C17 C -0.0053(4) 0.1969(4) 0.9542(6) 0.052(2) Uani 1.00 1 d . . . C18 C -0.0084(3) 0.2704(3) 0.8965(6) 0.044(1) Uani 1.00 1 d . . . C19 C 0.0650(3) 0.3000(3) 0.8312(5) 0.036(1) Uani 1.00 1 d . . . C20 C 0.1407(3) 0.2556(3) 0.8204(5) 0.033(1) Uani 1.00 1 d . . . C21 C 0.2213(3) 0.2912(3) 0.7562(6) 0.037(1) Uani 1.00 1 d . . . C22 C 0.2952(3) 0.2872(3) 0.8848(7) 0.048(2) Uani 1.00 1 d . . . C23 C 0.2519(3) 0.2496(3) 0.6026(6) 0.038(1) Uani 1.00 1 d . . . C24 C 0.5309(4) 0.3742(3) 0.6856(6) 0.039(1) Uani 1.00 1 d . . . C25 C 0.4834(4) 0.4347(3) 0.7573(6) 0.045(1) Uani 1.00 1 d . . . C26 C 0.4145(4) 0.4679(3) 0.6763(7) 0.050(2) Uani 1.00 1 d . . . C27 C 0.3983(3) 0.4417(3) 0.5191(6) 0.042(1) Uani 1.00 1 d . . . C28 C 0.4476(3) 0.3801(3) 0.4514(6) 0.034(1) Uani 1.00 1 d . . . C29 C 0.4282(3) 0.3498(3) 0.2824(6) 0.038(1) Uani 1.00 1 d . . . C30 C 0.5048(3) 0.3298(3) 0.1722(5) 0.031(1) Uani 1.00 1 d . . . C31 C 0.4652(3) 0.1457(3) 0.6463(5) 0.031(1) Uani 1.00 1 d . . . C32 C 0.4096(3) 0.0896(3) 0.6820(6) 0.034(1) Uani 1.00 1 d . . . C33 C 0.3806(3) 0.0405(3) 0.5595(6) 0.034(1) Uani 1.00 1 d . . . C34 C 0.4106(3) 0.0486(3) 0.4054(6) 0.031(1) Uani 1.00 1 d . . . C35 C 0.4683(3) 0.1055(2) 0.3745(5) 0.026(1) Uani 1.00 1 d . . . C36 C 0.5053(3) 0.1114(3) 0.2096(5) 0.029(1) Uani 1.00 1 d . . . C37 C 0.4921(3) 0.1895(3) 0.1305(5) 0.032(1) Uani 1.00 1 d . . . C38 C 0.7286(3) 0.3103(3) 0.5323(6) 0.035(1) Uani 1.00 1 d . . . C39 C 0.7486(3) 0.2845(3) 0.6835(6) 0.036(1) Uani 1.00 1 d . . . C40 C 0.7408(3) 0.2058(3) 0.7182(6) 0.036(1) Uani 1.00 1 d . . . C41 C 0.7138(3) 0.1547(3) 0.5995(5) 0.032(1) Uani 1.00 1 d . . . C42 C 0.6963(3) 0.1804(2) 0.4416(5) 0.028(1) Uani 1.00 1 d . . . C43 C 0.7034(3) 0.2590(2) 0.4061(5) 0.026(1) Uani 1.00 1 d . . . C44 C 0.7007(3) 0.2856(3) 0.2322(5) 0.029(1) Uani 1.00 1 d . . . C45 C 0.7889(3) 0.2707(3) 0.1560(6) 0.038(1) Uani 1.00 1 d . . . C46 C 0.6328(3) 0.2459(3) 0.1281(5) 0.031(1) Uani 1.00 1 d . . . H1 H -0.0801(3) 0.3699(3) 0.6430(7) 0.046(2) Uiso 1.00 1 c . . . H2 H -0.1583(3) 0.4673(3) 0.5128(7) 0.055(2) Uiso 1.00 1 c . . . H3 H -0.1065(4) 0.5056(3) 0.2548(8) 0.059(2) Uiso 1.00 1 c . . . H4 H 0.0078(4) 0.4482(3) 0.1507(7) 0.055(2) Uiso 1.00 1 c . . . H5 H 0.1008(3) 0.2807(3) 0.2163(5) 0.045(2) Uiso 1.00 1 c . . . H6 H 0.1294(3) 0.3591(3) 0.1775(5) 0.045(2) Uiso 1.00 1 c . . . H7 H 0.1913(3) 0.3679(3) 0.4508(6) 0.041(2) Uiso 1.00 1 c . . . H8 H 0.2432(3) 0.3124(3) 0.3007(6) 0.041(2) Uiso 1.00 1 c . . . H9 H -0.1006(3) 0.1866(3) 0.5027(6) 0.046(2) Uiso 1.00 1 c . . . H10 H -0.1666(3) 0.0894(3) 0.3475(6) 0.050(2) Uiso 1.00 1 c . . . H11 H -0.0586(4) -0.0025(3) 0.2261(6) 0.051(2) Uiso 1.00 1 c . . . H12 H 0.0768(3) 0.0041(3) 0.2799(6) 0.046(2) Uiso 1.00 1 c . . . H13 H 0.1963(3) 0.0533(3) 0.3772(6) 0.044(2) Uiso 1.00 1 c . . . H14 H 0.1822(3) 0.1017(3) 0.5312(6) 0.044(2) Uiso 1.00 1 c . . . H15 H 0.1792(3) 0.1919(3) 0.2560(6) 0.042(2) Uiso 1.00 1 c . . . H16 H 0.2581(3) 0.1716(3) 0.3481(6) 0.042(2) Uiso 1.00 1 c . . . H17 H 0.1800(4) 0.1540(3) 0.8832(6) 0.050(2) Uiso 1.00 1 c . . . H18 H 0.0812(4) 0.1003(3) 0.9956(6) 0.056(2) Uiso 1.00 1 c . . . H19 H -0.0485(4) 0.1789(4) 0.9913(6) 0.063(2) Uiso 1.00 1 c . . . H20 H -0.0501(3) 0.2975(3) 0.9067(6) 0.052(2) Uiso 1.00 1 c . . . H21 H 0.0618(3) 0.3359(3) 0.8097(5) 0.043(2) Uiso 1.00 1 c . . . H22 H 0.2080(3) 0.3435(3) 0.7279(6) 0.044(2) Uiso 1.00 1 c . . . H23 H 0.2803(3) 0.3189(3) 0.9792(7) 0.057(2) Uiso 1.00 1 c . . . H24 H 0.3445(3) 0.3146(3) 0.8547(7) 0.057(2) Uiso 1.00 1 c . . . H25 H 0.3070(3) 0.2449(3) 0.9201(7) 0.057(2) Uiso 1.00 1 c . . . H26 H 0.2588(3) 0.1973(3) 0.6487(6) 0.045(2) Uiso 1.00 1 c . . . H27 H 0.3047(3) 0.2701(3) 0.5715(6) 0.045(2) Uiso 1.00 1 c . . . H28 H 0.5773(4) 0.3540(3) 0.7229(6) 0.047(2) Uiso 1.00 1 c . . . H29 H 0.4924(4) 0.4509(3) 0.8601(6) 0.054(2) Uiso 1.00 1 c . . . H30 H 0.3790(4) 0.5018(3) 0.7149(7) 0.059(2) Uiso 1.00 1 c . . . H31 H 0.3547(3) 0.4603(3) 0.4739(6) 0.051(2) Uiso 1.00 1 c . . . H32 H 0.3955(3) 0.3856(3) 0.2360(6) 0.045(2) Uiso 1.00 1 c . . . H33 H 0.3938(3) 0.3085(3) 0.2943(6) 0.045(2) Uiso 1.00 1 c . . . H34 H 0.5500(3) 0.3673(3) 0.1800(5) 0.038(1) Uiso 1.00 1 c . . . H35 H 0.4843(3) 0.3288(3) 0.0608(5) 0.037(1) Uiso 1.00 1 c . . . H36 H 0.4861(3) 0.1795(3) 0.7193(5) 0.038(2) Uiso 1.00 1 c . . . H37 H 0.3938(3) 0.0843(3) 0.7815(6) 0.042(2) Uiso 1.00 1 c . . . H38 H 0.3374(3) 0.0041(3) 0.5857(6) 0.041(2) Uiso 1.00 1 c . . . H39 H 0.3953(3) 0.0181(3) 0.3373(6) 0.038(1) Uiso 1.00 1 c . . . H40 H 0.4889(3) 0.0708(3) 0.1425(5) 0.035(1) Uiso 1.00 1 c . . . H41 H 0.5702(3) 0.0984(3) 0.2077(5) 0.035(1) Uiso 1.00 1 c . . . H42 H 0.5071(3) 0.1801(3) 0.0199(5) 0.039(2) Uiso 1.00 1 c . . . H43 H 0.4371(3) 0.2062(3) 0.1409(5) 0.039(2) Uiso 1.00 1 c . . . H44 H 0.7316(3) 0.3551(3) 0.5124(6) 0.043(2) Uiso 1.00 1 c . . . H45 H 0.7590(3) 0.3217(3) 0.7723(6) 0.043(2) Uiso 1.00 1 c . . . H46 H 0.7521(3) 0.1950(3) 0.8154(6) 0.043(2) Uiso 1.00 1 c . . . H47 H 0.713(4) 0.094(3) 0.617(7) 0.05(2) Uiso 1.00 1 c . . . H48 H 0.6917(3) 0.1472(2) 0.3635(5) 0.033(1) Uiso 1.00 1 c . . . H49 H 0.6886(3) 0.3377(3) 0.2427(5) 0.035(1) Uiso 1.00 1 c . . . H50 H 0.8266(3) 0.2929(3) 0.2201(6) 0.045(2) Uiso 1.00 1 c . . . H51 H 0.8011(3) 0.2150(3) 0.1449(6) 0.045(2) Uiso 1.00 1 c . . . H52 H 0.7903(3) 0.2924(3) 0.0561(6) 0.045(2) Uiso 1.00 1 c . . . H53 H 0.6329(3) 0.2651(3) 0.0328(5) 0.037(1) Uiso 1.00 1 c . . . H54 H 0.649(3) 0.190(3) 0.107(6) 0.03(1) Uiso 1.00 1 c . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 0.0283(3) 0.0305(3) 0.0284(3) -0.0002(2) 0.0031(2) 0.0004(2) Cu2 0.0305(3) 0.0329(3) 0.0198(3) -0.0049(2) 0.0016(2) 0.0015(2) Cl1 0.0590(8) 0.0343(6) 0.0381(6) 0.0056(6) -0.0084(6) 0.0012(5) Cl2 0.0442(7) 0.0427(6) 0.0248(5) 0.0016(5) 0.0067(5) 0.0006(4) O1 0.073(3) 0.074(3) 0.077(3) -0.006(3) 0.023(3) 0.005(2) O2 0.145(6) 0.064(3) 0.118(5) 0.021(3) -0.043(4) -0.049(3) O3 0.082(3) 0.118(4) 0.064(3) 0.005(3) -0.009(3) 0.045(3) O4 0.058(3) 0.055(2) 0.063(3) 0.009(2) -0.004(2) -0.006(2) O5 0.064(3) 0.046(2) 0.055(2) 0.014(2) -0.001(2) -0.003(2) O6 0.060(3) 0.122(4) 0.074(3) 0.004(3) 0.040(3) 0.029(3) O7 0.063(3) 0.083(3) 0.025(2) -0.026(2) -0.001(2) -0.004(2) O8 0.099(4) 0.044(2) 0.058(3) 0.014(2) -0.030(3) -0.009(2) N1 0.028(2) 0.041(2) 0.025(2) 0.000(2) 0.002(2) 0.004(2) N2 0.029(2) 0.036(2) 0.030(2) -0.001(2) -0.006(2) 0.003(2) N3 0.027(2) 0.031(2) 0.027(2) -0.001(1) -0.001(2) 0.002(1) N4 0.030(2) 0.032(2) 0.021(2) 0.000(2) 0.001(1) 0.005(1) N5 0.034(2) 0.038(2) 0.024(2) -0.004(2) 0.003(2) 0.001(1) N6 0.031(2) 0.031(2) 0.022(2) -0.001(1) 0.001(1) -0.001(1) C1 0.031(2) 0.037(2) 0.047(3) 0.003(2) -0.005(2) -0.001(2) C2 0.034(3) 0.038(3) 0.065(4) -0.000(2) -0.007(3) -0.003(2) C3 0.043(3) 0.033(2) 0.071(4) 0.002(2) -0.018(3) 0.011(2) C4 0.056(3) 0.042(3) 0.041(3) -0.005(2) -0.013(3) 0.011(2) C5 0.037(3) 0.034(2) 0.032(2) -0.008(2) -0.008(2) 0.002(2) C6 0.047(3) 0.042(2) 0.023(2) -0.003(2) 0.003(2) 0.006(2) C7 0.028(2) 0.037(2) 0.038(3) -0.003(2) 0.001(2) 0.007(2) C8 0.035(3) 0.038(2) 0.043(3) 0.003(2) 0.003(2) -0.004(2) C9 0.033(3) 0.044(3) 0.048(3) -0.007(2) -0.007(2) 0.001(2) C10 0.053(3) 0.040(3) 0.035(3) -0.011(2) -0.001(2) -0.006(2) C11 0.046(3) 0.034(2) 0.034(2) 0.002(2) 0.007(2) 0.001(2) C12 0.032(2) 0.032(2) 0.025(2) 0.001(2) 0.002(2) 0.006(2) C13 0.034(3) 0.039(2) 0.038(3) 0.006(2) 0.002(2) -0.001(2) C14 0.033(2) 0.037(2) 0.033(2) 0.002(2) 0.012(2) 0.001(2) C15 0.053(3) 0.041(3) 0.030(2) 0.010(2) -0.003(2) -0.003(2) C16 0.071(4) 0.041(3) 0.028(3) -0.003(3) -0.001(3) 0.001(2) C17 0.055(4) 0.070(4) 0.032(3) -0.021(3) 0.007(2) 0.000(2) C18 0.036(3) 0.058(3) 0.036(3) 0.010(2) 0.006(2) -0.007(2) C19 0.053(3) 0.034(2) 0.022(2) 0.001(2) -0.002(2) -0.001(2) C20 0.035(2) 0.042(2) 0.023(2) -0.002(2) -0.002(2) -0.007(2) C21 0.036(3) 0.038(2) 0.036(3) -0.002(2) -0.006(2) 0.001(2) C22 0.039(3) 0.058(3) 0.047(3) -0.004(2) -0.014(2) -0.010(2) C23 0.027(2) 0.051(3) 0.035(3) -0.001(2) -0.002(2) 0.004(2) C24 0.047(3) 0.036(2) 0.034(3) -0.003(2) 0.007(2) 0.003(2) C25 0.061(3) 0.044(3) 0.031(3) -0.005(3) 0.008(2) -0.005(2) C26 0.055(3) 0.040(3) 0.054(3) 0.004(2) 0.018(3) -0.005(2) C27 0.036(3) 0.047(3) 0.044(3) 0.004(2) 0.005(2) 0.002(2) C28 0.031(2) 0.036(2) 0.035(2) 0.001(2) 0.008(2) 0.004(2) C29 0.030(2) 0.048(3) 0.035(3) 0.003(2) -0.003(2) 0.000(2) C30 0.030(2) 0.039(2) 0.025(2) 0.004(2) -0.004(2) 0.003(2) C31 0.035(2) 0.035(2) 0.024(2) -0.005(2) 0.004(2) 0.005(2) C32 0.034(2) 0.037(2) 0.032(2) -0.001(2) 0.008(2) 0.009(2) C33 0.032(2) 0.033(2) 0.038(3) -0.003(2) -0.002(2) 0.010(2) C34 0.029(2) 0.033(2) 0.033(2) -0.001(2) -0.003(2) 0.002(2) C35 0.024(2) 0.031(2) 0.025(2) 0.002(2) 0.001(2) 0.006(2) C36 0.034(2) 0.034(2) 0.021(2) -0.006(2) 0.001(2) -0.003(2) C37 0.030(2) 0.048(2) 0.019(2) -0.002(2) -0.003(2) -0.001(2) C38 0.040(3) 0.032(2) 0.034(2) -0.006(2) 0.002(2) -0.002(2) C39 0.040(3) 0.036(2) 0.032(2) -0.005(2) -0.003(2) -0.004(2) C40 0.035(3) 0.048(3) 0.024(2) -0.005(2) -0.003(2) 0.003(2) C41 0.034(2) 0.037(2) 0.025(2) -0.004(2) 0.001(2) 0.007(2) C42 0.029(2) 0.031(2) 0.024(2) -0.002(2) 0.002(2) 0.001(2) C43 0.025(2) 0.032(2) 0.021(2) -0.000(2) 0.002(2) 0.002(2) C44 0.030(2) 0.031(2) 0.025(2) -0.001(2) 0.002(2) 0.006(2) C45 0.038(3) 0.050(3) 0.025(2) -0.007(2) 0.001(2) 0.007(2) C46 0.030(2) 0.041(2) 0.022(2) -0.001(2) 0.004(2) 0.004(2) #============================================================================== _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'CrystalStructure' _computing_structure_solution 'SIR92' _computing_structure_refinement 'CRYSTALS' _computing_publication_material 'CrystalStructure Ver. 2.00' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu1 . N1 . 2.113(4) yes Cu1 . N2 . 2.031(4) yes Cu1 . N3 . 2.003(4) yes Cu1 . C19 . 2.251(4) yes Cu1 . C20 . 2.375(4) yes Cu2 . N4 . 2.113(3) yes Cu2 . N5 . 2.024(4) yes Cu2 . N6 . 1.980(4) yes Cu2 . C42 . 2.242(4) yes Cu2 . C43 . 2.189(4) yes Cl1 . O1 . 1.433(5) yes Cl1 . O2 . 1.415(5) yes Cl1 . O3 . 1.414(5) yes Cl1 . O4 . 1.429(4) yes Cl2 . O5 . 1.431(4) yes Cl2 . O6 . 1.414(4) yes Cl2 . O7 . 1.427(4) yes Cl2 . O8 . 1.437(4) yes N1 . C7 . 1.492(6) yes N1 . C14 . 1.503(6) yes N1 . C23 . 1.484(6) yes N2 . C1 . 1.355(6) yes N2 . C5 . 1.344(6) yes N3 . C8 . 1.349(6) yes N3 . C12 . 1.355(6) yes N4 . C30 . 1.487(5) yes N4 . C37 . 1.489(5) yes N4 . C46 . 1.476(6) yes N5 . C24 . 1.355(6) yes N5 . C28 . 1.352(6) yes N6 . C31 . 1.362(5) yes N6 . C35 . 1.351(5) yes C1 . C2 . 1.383(7) yes C1 . H1 . 0.9923(1) no C2 . C3 . 1.382(8) yes C2 . H2 . 0.95386(9) no C3 . C4 . 1.373(8) yes C3 . H3 . 0.88190(7) no C4 . C5 . 1.396(7) yes C4 . H4 . 0.88921(9) no C5 . C6 . 1.503(7) yes C6 . C7 . 1.534(6) yes C6 . H5 . 0.94558(8) no C6 . H6 . 0.87948(8) no C7 . H7 . 1.03134(9) no C7 . H8 . 1.0311(1) no C8 . C9 . 1.391(7) yes C8 . H9 . 0.90125(7) no C9 . C10 . 1.375(7) yes C9 . H10 . 0.99738(11) no C10 . C11 . 1.392(7) yes C10 . H11 . 0.80541(7) no C11 . C12 . 1.385(6) yes C11 . H12 . 0.85628(6) no C12 . C13 . 1.496(6) yes C13 . C14 . 1.519(6) yes C13 . H13 . 1.08129(9) no C13 . H14 . 0.83291(9) no C14 . H15 . 1.0044(1) no C14 . H16 . 0.9113(1) no C15 . C16 . 1.367(8) yes C15 . C20 . 1.389(7) yes C15 . H17 . 0.74509(6) no C16 . C17 . 1.383(8) yes C16 . H18 . 1.00227(9) no C17 . C18 . 1.368(8) yes C17 . H19 . 0.82238(7) no C18 . C19 . 1.397(7) yes C18 . H20 . 0.78699(6) no C19 . C20 . 1.382(7) yes C19 . H21 . 0.64872(6) no C20 . C21 . 1.534(7) yes C21 . C22 . 1.560(7) yes C21 . C23 . 1.505(7) yes C21 . H22 . 0.95089(9) no C22 . H23 . 0.95923(9) no C22 . H24 . 0.96080(8) no C22 . H25 . 0.80789(7) no C23 . H26 . 0.99203(9) no C23 . H27 . 0.95329(8) no C24 . C25 . 1.372(7) yes C24 . H28 . 0.84906(7) no C25 . C26 . 1.374(8) yes C25 . H29 . 0.89467(9) no C26 . C27 . 1.381(8) yes C26 . H30 . 0.84384(6) no C27 . C28 . 1.387(7) yes C27 . H31 . 0.83095(7) no C28 . C29 . 1.502(7) yes C29 . C30 . 1.532(6) yes C29 . H32 . 0.88024(7) no C29 . H33 . 0.91957(7) no C30 . H34 . 0.97577(7) no C30 . H35 . 0.9704(1) no C31 . C32 . 1.369(6) yes C31 . H36 . 0.88957(7) no C32 . C33 . 1.377(7) yes C32 . H37 . 0.87042(9) no C33 . C34 . 1.376(6) yes C33 . H38 . 0.97186(7) no C34 . C35 . 1.391(6) yes C34 . H39 . 0.79578(7) no C35 . C36 . 1.495(6) yes C36 . C37 . 1.523(6) yes C36 . H40 . 0.91708(8) no C36 . H41 . 1.02917(11) no C37 . H42 . 0.9521(1) no C37 . H43 . 0.89757(9) no C38 . C39 . 1.370(7) yes C38 . C43 . 1.403(6) yes C38 . H44 . 0.79787(8) no C39 . C40 . 1.405(7) yes C39 . H45 . 0.97116(9) no C40 . C41 . 1.366(6) yes C40 . H46 . 0.84616(9) no C41 . C42 . 1.413(6) yes C41 . H47 . 1.05(6) no C42 . C43 . 1.404(6) yes C42 . H48 . 0.84899(8) no C43 . C44 . 1.523(6) yes C44 . C45 . 1.528(6) yes C44 . C46 . 1.525(6) yes C44 . H49 . 0.90968(9) no C45 . H50 . 0.87666(7) no C45 . H51 . 0.96999(9) no C45 . H52 . 0.92004(9) no C46 . H53 . 0.86507(9) no C46 . H54 . 1.00(5) no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 . Cu1 . N2 . 102.15(15) yes N1 . Cu1 . N3 . 100.13(14) yes N2 . Cu1 . N3 . 113.71(15) yes N1 . Cu1 . C19 . 110.92(17) yes N2 . Cu1 . C19 . 97.87(16) yes N3 . Cu1 . C19 . 129.47(16) yes N1 . Cu1 . C20 . 82.55(15) yes N2 . Cu1 . C20 . 124.35(15) yes N3 . Cu1 . C20 . 119.95(15) yes C19 . Cu1 . C20 . 34.63(17) yes N4 . Cu2 . N5 . 100.64(14) yes N4 . Cu2 . N6 . 100.06(14) yes N5 . Cu2 . N6 . 111.41(15) yes N4 . Cu2 . C42 . 98.15(15) yes N5 . Cu2 . C42 . 139.76(15) yes N6 . Cu2 . C42 . 99.77(15) yes N4 . Cu2 . C43 . 87.49(14) yes N5 . Cu2 . C43 . 108.94(15) yes N6 . Cu2 . C43 . 136.60(15) yes C42 . Cu2 . C43 . 36.92(15) yes O1 . Cl1 . O2 . 112.1(4) yes O1 . Cl1 . O3 . 109.3(3) yes O2 . Cl1 . O3 . 108.9(4) yes O1 . Cl1 . O4 . 109.4(3) yes O2 . Cl1 . O4 . 108.5(3) yes O3 . Cl1 . O4 . 108.5(3) yes O5 . Cl2 . O6 . 109.0(3) yes O5 . Cl2 . O7 . 109.9(3) yes O6 . Cl2 . O7 . 109.6(3) yes O5 . Cl2 . O8 . 108.9(3) yes O6 . Cl2 . O8 . 110.8(3) yes O7 . Cl2 . O8 . 108.6(3) yes Cu1 . N1 . C7 . 105.9(3) yes Cu1 . N1 . C14 . 111.5(3) yes C7 . N1 . C14 . 110.0(3) yes Cu1 . N1 . C23 . 110.3(3) yes C7 . N1 . C23 . 110.3(4) yes C14 . N1 . C23 . 108.9(4) yes Cu1 . N2 . C1 . 122.1(3) yes Cu1 . N2 . C5 . 119.7(3) yes C1 . N2 . C5 . 118.1(4) yes Cu1 . N3 . C8 . 118.7(3) yes Cu1 . N3 . C12 . 121.4(3) yes C8 . N3 . C12 . 118.1(4) yes Cu2 . N4 . C30 . 107.7(3) yes Cu2 . N4 . C37 . 112.5(2) yes C30 . N4 . C37 . 110.2(3) yes Cu2 . N4 . C46 . 104.8(3) yes C30 . N4 . C46 . 110.7(3) yes C37 . N4 . C46 . 110.8(3) yes Cu2 . N5 . C24 . 120.7(3) yes Cu2 . N5 . C28 . 120.3(3) yes C24 . N5 . C28 . 118.0(4) yes Cu2 . N6 . C31 . 119.9(3) yes Cu2 . N6 . C35 . 122.1(3) yes C31 . N6 . C35 . 117.8(4) yes N2 . C1 . C2 . 123.3(5) yes N2 . C1 . H1 . 114.8(3) no C2 . C1 . H1 . 121.9(3) no C1 . C2 . C3 . 118.4(5) yes C1 . C2 . H2 . 115.6(3) no C3 . C2 . H2 . 125.7(3) no C2 . C3 . C4 . 118.6(5) yes C2 . C3 . H3 . 122.6(3) no C4 . C3 . H3 . 118.8(3) no C3 . C4 . C5 . 120.7(5) yes C3 . C4 . H4 . 114.9(3) no C5 . C4 . H4 . 124.4(3) no N2 . C5 . C4 . 120.8(5) yes N2 . C5 . C6 . 118.4(4) yes C4 . C5 . C6 . 120.7(4) yes C5 . C6 . C7 . 115.8(4) yes C5 . C6 . H5 . 110.9(3) no C7 . C6 . H5 . 106.2(2) no C5 . C6 . H6 . 105.9(2) no C7 . C6 . H6 . 108.8(2) no H5 . C6 . H6 . 109.079(7) no N1 . C7 . C6 . 113.6(4) yes N1 . C7 . H7 . 109.1(2) no C6 . C7 . H7 . 107.3(3) no N1 . C7 . H8 . 108.3(2) no C6 . C7 . H8 . 105.3(3) no H7 . C7 . H8 . 113.344(6) no N3 . C8 . C9 . 123.3(5) yes N3 . C8 . H9 . 115.9(3) no C9 . C8 . H9 . 120.7(3) no C8 . C9 . C10 . 118.5(5) yes C8 . C9 . H10 . 118.9(3) no C10 . C9 . H10 . 122.6(3) no C9 . C10 . C11 . 118.7(4) yes C9 . C10 . H11 . 131.4(3) no C11 . C10 . H11 . 109.8(3) no C10 . C11 . C12 . 120.3(5) yes C10 . C11 . H12 . 125.3(3) no C12 . C11 . H12 . 114.2(3) no N3 . C12 . C11 . 121.1(4) yes N3 . C12 . C13 . 118.2(4) yes C11 . C12 . C13 . 120.7(4) yes C12 . C13 . C14 . 113.3(4) yes C12 . C13 . H13 . 107.4(2) no C14 . C13 . H13 . 108.8(2) no C12 . C13 . H14 . 115.6(3) no C14 . C13 . H14 . 108.0(3) no H13 . C13 . H14 . 103.019(9) no N1 . C14 . C13 . 113.3(4) yes N1 . C14 . H15 . 104.4(2) no C13 . C14 . H15 . 117.7(3) no N1 . C14 . H16 . 106.7(2) no C13 . C14 . H16 . 112.7(3) no H15 . C14 . H16 . 100.74(1) no C16 . C15 . C20 . 121.6(5) yes C16 . C15 . H17 . 113.3(3) no C20 . C15 . H17 . 125.0(3) no C15 . C16 . C17 . 120.2(5) yes C15 . C16 . H18 . 113.8(3) no C17 . C16 . H18 . 125.9(3) no C16 . C17 . C18 . 119.7(5) yes C16 . C17 . H19 . 120.1(3) no C18 . C17 . H19 . 120.1(3) no C17 . C18 . C19 . 119.7(5) yes C17 . C18 . H20 . 120.5(3) no C19 . C18 . H20 . 119.6(3) no Cu1 . C19 . C18 . 102.9(3) yes Cu1 . C19 . C20 . 77.6(3) yes C18 . C19 . C20 . 121.1(4) yes Cu1 . C19 . H21 . 92.67(12) no C18 . C19 . H21 . 116.3(3) no C20 . C19 . H21 . 122.5(3) no Cu1 . C20 . C15 . 107.6(3) yes Cu1 . C20 . C19 . 67.8(3) yes C15 . C20 . C19 . 117.6(5) yes Cu1 . C20 . C21 . 97.1(3) yes C15 . C20 . C21 . 122.4(5) yes C19 . C20 . C21 . 119.8(4) yes C20 . C21 . C22 . 110.5(4) yes C20 . C21 . C23 . 111.5(4) yes C22 . C21 . C23 . 108.5(4) yes C20 . C21 . H22 . 109.2(3) no C22 . C21 . H22 . 111.3(3) no C23 . C21 . H22 . 105.7(3) no C21 . C22 . H23 . 110.4(3) no C21 . C22 . H24 . 113.0(3) no H23 . C22 . H24 . 97.465(9) no C21 . C22 . H25 . 116.4(3) no H23 . C22 . H25 . 103.92(1) no H24 . C22 . H25 . 113.452(9) no N1 . C23 . C21 . 113.1(4) yes N1 . C23 . H26 . 109.8(2) no C21 . C23 . H26 . 96.0(3) no N1 . C23 . H27 . 114.0(2) no C21 . C23 . H27 . 109.2(3) no H26 . C23 . H27 . 113.322 no N5 . C24 . C25 . 122.1(5) yes N5 . C24 . H28 . 111.8(3) no C25 . C24 . H28 . 125.7(3) no C24 . C25 . C26 . 120.1(5) yes C24 . C25 . H29 . 122.0(3) no C26 . C25 . H29 . 117.6(3) no C25 . C26 . C27 . 118.2(5) yes C25 . C26 . H30 . 126.1(3) no C27 . C26 . H30 . 115.7(3) no C26 . C27 . C28 . 119.8(5) yes C26 . C27 . H31 . 117.0(3) no C28 . C27 . H31 . 122.7(3) no N5 . C28 . C27 . 121.6(5) yes N5 . C28 . C29 . 118.5(4) yes C27 . C28 . C29 . 119.9(5) yes C28 . C29 . C30 . 117.0(4) yes C28 . C29 . H32 . 107.1(3) no C30 . C29 . H32 . 108.1(2) no C28 . C29 . H33 . 105.6(3) no C30 . C29 . H33 . 112.9(3) no H32 . C29 . H33 . 105.362(8) no N4 . C30 . C29 . 113.7(4) yes N4 . C30 . H34 . 106.7(2) no C29 . C30 . H34 . 114.4(3) no N4 . C30 . H35 . 106.6(2) no C29 . C30 . H35 . 108.1(2) no H34 . C30 . H35 . 106.819(7) no N6 . C31 . C32 . 123.0(4) yes N6 . C31 . H36 . 113.0(2) no C32 . C31 . H36 . 124.0(3) no C31 . C32 . C33 . 119.3(4) yes C31 . C32 . H37 . 120.1(3) no C33 . C32 . H37 . 120.5(3) no C32 . C33 . C34 . 118.4(4) yes C32 . C33 . H38 . 117.9(3) no C34 . C33 . H38 . 123.6(3) no C33 . C34 . C35 . 120.6(4) yes C33 . C34 . H39 . 116.9(3) no C35 . C34 . H39 . 122.4(3) no N6 . C35 . C34 . 120.9(4) yes N6 . C35 . C36 . 118.2(4) yes C34 . C35 . C36 . 120.8(4) yes C35 . C36 . C37 . 116.4(4) yes C35 . C36 . H40 . 110.6(2) no C37 . C36 . H40 . 112.0(2) no C35 . C36 . H41 . 112.6(2) no C37 . C36 . H41 . 106.1(3) no H40 . C36 . H41 . 97.42(1) no N4 . C37 . C36 . 114.5(3) yes N4 . C37 . H42 . 108.0(2) no C36 . C37 . H42 . 105.6(2) no N4 . C37 . H43 . 107.7(2) no C36 . C37 . H43 . 109.3(3) no H42 . C37 . H43 . 111.797(8) no C39 . C38 . C43 . 121.5(4) yes C39 . C38 . H44 . 121.1(3) no C43 . C38 . H44 . 117.4(3) no C38 . C39 . C40 . 120.5(4) yes C38 . C39 . H45 . 119.9(3) no C40 . C39 . H45 . 118.8(3) no C39 . C40 . C41 . 119.6(4) yes C39 . C40 . H46 . 114.6(3) no C41 . C40 . H46 . 125.7(3) no C40 . C41 . C42 . 120.1(4) yes C40 . C41 . H47 . 121.9(31) no C42 . C41 . H47 . 117.5(31) no Cu2 . C42 . C41 . 106.4(3) yes Cu2 . C42 . C43 . 69.5(2) yes C41 . C42 . C43 . 120.7(4) yes Cu2 . C42 . H48 . 104.04(11) no C41 . C42 . H48 . 119.6(3) no C43 . C42 . H48 . 118.5(2) no Cu2 . C43 . C38 . 104.1(3) yes Cu2 . C43 . C42 . 73.6(2) yes C38 . C43 . C42 . 117.6(4) yes Cu2 . C43 . C44 . 101.6(3) yes C38 . C43 . C44 . 119.9(4) yes C42 . C43 . C44 . 121.5(4) yes C43 . C44 . C45 . 109.5(4) yes C43 . C44 . C46 . 112.9(3) yes C45 . C44 . C46 . 109.9(4) yes C43 . C44 . H49 . 103.9(2) no C45 . C44 . H49 . 109.8(2) no C46 . C44 . H49 . 110.6(2) no C44 . C45 . H50 . 107.7(3) no C44 . C45 . H51 . 109.1(2) no H50 . C45 . H51 . 110.740(8) no C44 . C45 . H52 . 110.5(2) no H50 . C45 . H52 . 108.925(8) no H51 . C45 . H52 . 109.878(7) no N4 . C46 . C44 . 113.6(4) yes N4 . C46 . H53 . 111.5(2) no C44 . C46 . H53 . 108.3(2) no N4 . C46 . H54 . 108.9(27) no C44 . C46 . H54 . 110.6(27) no H53 . C46 . H54 . 103.5(27) no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_site_symmetry_1 _geom_torsion_atom_site_label_2 _geom_torsion_site_symmetry_2 _geom_torsion_atom_site_label_3 _geom_torsion_site_symmetry_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag N2 . Cu1 . N1 . C7 . 3.9(6) yes N2 . Cu1 . N1 . C14 . -115.7(6) yes N2 . Cu1 . N1 . C23 . 123.3(6) yes N3 . Cu1 . N1 . C7 . 121.0(5) yes N3 . Cu1 . N1 . C14 . 1.5(6) yes N3 . Cu1 . N1 . C23 . -119.6(6) yes C19 . Cu1 . N1 . C7 . -99.5(6) yes C19 . Cu1 . N1 . C14 . 140.9(6) yes C19 . Cu1 . N1 . C23 . 19.8(8) yes N1 . Cu1 . N2 . C1 . -160.0(6) yes N1 . Cu1 . N2 . C5 . 25.2(7) yes N3 . Cu1 . N2 . C1 . 93.1(7) yes N3 . Cu1 . N2 . C5 . -81.7(7) yes C19 . Cu1 . N2 . C1 . -46.5(8) yes C19 . Cu1 . N2 . C5 . 138.7(6) yes N1 . Cu1 . N3 . C8 . -152.3(6) yes N1 . Cu1 . N3 . C12 . 12.2(7) yes N2 . Cu1 . N3 . C8 . -44.1(8) yes N2 . Cu1 . N3 . C12 . 120.4(6) yes C19 . Cu1 . N3 . C8 . 79.6(9) yes C19 . Cu1 . N3 . C12 . -115.9(7) yes N1 . Cu1 . C19 . C18 . -156.6(6) yes N1 . Cu1 . C19 . C20 . -37.1(6) yes N2 . Cu1 . C19 . C18 . 97.1(7) yes N2 . Cu1 . C19 . C20 . -143.3(6) yes N3 . Cu1 . C19 . C18 . -32.6(9) yes N3 . Cu1 . C19 . C20 . 86.9(7) yes N5 . Cu2 . N4 . C30 . 3.2(6) yes N5 . Cu2 . N4 . C37 . -118.4(6) yes N5 . Cu2 . N4 . C46 . 121.1(5) yes N6 . Cu2 . N4 . C30 . 117.4(5) yes N6 . Cu2 . N4 . C37 . -4.2(6) yes N6 . Cu2 . N4 . C46 . -124.6(5) yes C42 . Cu2 . N4 . C30 . -141.1(5) yes C42 . Cu2 . N4 . C37 . 97.4(6) yes C42 . Cu2 . N4 . C46 . -23.1(6) yes C43 . Cu2 . N4 . C30 . -105.6(5) yes C43 . Cu2 . N4 . C37 . 132.8(6) yes C43 . Cu2 . N4 . C46 . 12.3(6) yes N4 . Cu2 . N5 . C24 . -162.5(6) yes N4 . Cu2 . N5 . C28 . 28.6(7) yes N6 . Cu2 . N5 . C24 . 92.1(7) yes N6 . Cu2 . N5 . C28 . -76.7(7) yes C42 . Cu2 . N5 . C24 . -46.1(1) yes C42 . Cu2 . N5 . C28 . 145.1(7) yes C43 . Cu2 . N5 . C24 . -71.5(7) yes C43 . Cu2 . N5 . C28 . 119.6(6) yes N4 . Cu2 . N6 . C31 . -157.1(6) yes N4 . Cu2 . N6 . C35 . 18.3(7) yes N5 . Cu2 . N6 . C31 . -51.4(7) yes N5 . Cu2 . N6 . C35 . 124.0(6) yes C42 . Cu2 . N6 . C31 . 102.7(6) yes C42 . Cu2 . N6 . C35 . -81.9(7) yes C43 . Cu2 . N6 . C31 . 105.9(8) yes C43 . Cu2 . N6 . C35 . -78.7(9) yes N4 . Cu2 . C42 . C41 . -168.1(6) yes N4 . Cu2 . C42 . C43 . 74.7(5) yes N5 . Cu2 . C42 . C41 . 74.7(9) yes N5 . Cu2 . C42 . C43 . -42.6(9) yes N6 . Cu2 . C42 . C41 . -66.3(7) yes N6 . Cu2 . C42 . C43 . 176.4(5) yes C43 . Cu2 . C42 . C41 . 117.3(8) yes C43 . Cu2 . C42 . C43 . 0.0(3) yes N4 . Cu2 . C43 . C38 . 137.8(6) yes N4 . Cu2 . C43 . C42 . -107.1(5) yes N4 . Cu2 . C43 . C44 . 12.6(6) yes N5 . Cu2 . C43 . C38 . 37.4(7) yes N5 . Cu2 . C43 . C42 . 152.5(6) yes N5 . Cu2 . C43 . C44 . -87.8(6) yes N6 . Cu2 . C43 . C38 . -120.2(7) yes N6 . Cu2 . C43 . C42 . -5.1(8) yes N6 . Cu2 . C43 . C44 . 114.6(7) yes C42 . Cu2 . C43 . C38 . -115.1(7) yes C42 . Cu2 . C43 . C42 . 0.0(3) yes C42 . Cu2 . C43 . C44 . 119.7(7) yes Cu1 . N1 . C7 . C6 . -49.6(5) yes C14 . N1 . C7 . C6 . 71.0(7) yes C23 . N1 . C7 . C6 . -169.0(6) yes Cu1 . N1 . C14 . C13 . -41.1(6) yes C7 . N1 . C14 . C13 . -158.3(6) yes C23 . N1 . C14 . C13 . 80.8(7) yes Cu1 . N1 . C23 . C21 . -28.1(6) yes C7 . N1 . C23 . C21 . 88.6(7) yes C14 . N1 . C23 . C21 . -150.7(6) yes Cu1 . N2 . C1 . C2 . -172.6(5) yes C5 . N2 . C1 . C2 . 2.3(1) yes Cu1 . N2 . C5 . C4 . 172.3(4) yes Cu1 . N2 . C5 . C6 . -6.0(6) yes C1 . N2 . C5 . C4 . -2.8(1) yes C1 . N2 . C5 . C6 . 178.9(6) yes Cu1 . N3 . C8 . C9 . 164.5(5) yes C12 . N3 . C8 . C9 . -0.4(1) yes Cu1 . N3 . C12 . C11 . -164.5(4) yes Cu1 . N3 . C12 . C13 . 15.5(6) yes C8 . N3 . C12 . C11 . -0.0(9) yes C8 . N3 . C12 . C13 . -179.9(6) yes Cu2 . N4 . C30 . C29 . -48.8(5) yes C37 . N4 . C30 . C29 . 74.1(7) yes C46 . N4 . C30 . C29 . -162.9(6) yes Cu2 . N4 . C37 . C36 . -34.5(6) yes C30 . N4 . C37 . C36 . -154.7(5) yes C46 . N4 . C37 . C36 . 82.5(7) yes Cu2 . N4 . C46 . C44 . -36.7(5) yes C30 . N4 . C46 . C44 . 79.2(7) yes C37 . N4 . C46 . C44 . -158.3(5) yes Cu2 . N5 . C24 . C25 . -167.1(5) yes C28 . N5 . C24 . C25 . 2.0(1) yes Cu2 . N5 . C28 . C27 . 167.6(4) yes Cu2 . N5 . C28 . C29 . -12.0(6) yes C24 . N5 . C28 . C27 . -1.6(1) yes C24 . N5 . C28 . C29 . 178.8(6) yes Cu2 . N6 . C31 . C32 . 175.0(4) yes C35 . N6 . C31 . C32 . -0.6(9) yes Cu2 . N6 . C35 . C34 . -173.8(4) yes Cu2 . N6 . C35 . C36 . 8.8(6) yes C31 . N6 . C35 . C34 . 1.7(9) yes C31 . N6 . C35 . C36 . -175.7(5) yes N2 . C1 . C2 . C3 . 0.4(1) yes C1 . C2 . C3 . C4 . -2.5(1) yes C2 . C3 . C4 . C5 . 2.1(1) yes C3 . C4 . C5 . N2 . 0.6(1) yes C3 . C4 . C5 . C6 . 178.9(6) yes N2 . C5 . C6 . C7 . -47.9(8) yes C4 . C5 . C6 . C7 . 133.8(7) yes C5 . C6 . C7 . N1 . 84.9(7) yes N3 . C8 . C9 . C10 . 0.4(9) yes C8 . C9 . C10 . C11 . 0.0(1) yes C9 . C10 . C11 . C12 . -0.4(1) yes C10 . C11 . C12 . N3 . 0.4(1) yes C10 . C11 . C12 . C13 . -179.7(6) yes N3 . C12 . C13 . C14 . -64.4(7) yes C11 . C12 . C13 . C14 . 115.7(7) yes C12 . C13 . C14 . N1 . 79.9(7) yes C20 . C15 . C16 . C17 . 1.4(1) yes C16 . C15 . C20 . C19 . -0.2(1) yes C16 . C15 . C20 . C21 . 175.3(6) yes C15 . C16 . C17 . C18 . -1.2(1) yes C16 . C17 . C18 . C19 . -0.2(1) yes C17 . C18 . C19 . Cu1 . 84.6(7) yes C17 . C18 . C19 . C20 . 1.4(1) yes Cu1 . C19 . C20 . C15 . -98.9(5) yes Cu1 . C19 . C20 . C21 . 85.4(5) yes C18 . C19 . C20 . C15 . -1.2(1) yes C18 . C19 . C20 . C21 . -176.9(6) yes C15 . C20 . C21 . C22 . -53.6(9) yes C15 . C20 . C21 . C23 . 67.2(9) yes C19 . C20 . C21 . C22 . 121.8(7) yes C19 . C20 . C21 . C23 . -117.4(7) yes C20 . C21 . C23 . N1 . 57.0(8) yes C22 . C21 . C23 . N1 . 178.9(6) yes N5 . C24 . C25 . C26 . 0.7(1) yes C24 . C25 . C26 . C27 . -3.8(1) yes C25 . C26 . C27 . C28 . 4.2(1) yes C26 . C27 . C28 . N5 . -1.5(1) yes C26 . C27 . C28 . C29 . 178.0(6) yes N5 . C28 . C29 . C30 . -42.4(8) yes C27 . C28 . C29 . C30 . 138.0(7) yes C28 . C29 . C30 . N4 . 81.3(7) yes N6 . C31 . C32 . C33 . -1.1(9) yes C31 . C32 . C33 . C34 . 1.6(9) yes C32 . C33 . C34 . C35 . -0.5(9) yes C33 . C34 . C35 . N6 . -1.3(9) yes C33 . C34 . C35 . C36 . 176.1(5) yes N6 . C35 . C36 . C37 . -59.0(7) yes C34 . C35 . C36 . C37 . 123.6(6) yes C35 . C36 . C37 . N4 . 74.3(7) yes C43 . C38 . C39 . C40 . -2.8(9) yes C39 . C38 . C43 . Cu2 . 80.9(6) yes C39 . C38 . C43 . C42 . 2.3(9) yes C39 . C38 . C43 . C44 . -166.5(6) yes C38 . C39 . C40 . C41 . 0.7(1) yes C39 . C40 . C41 . C42 . 1.9(9) yes C40 . C41 . C42 . Cu2 . -77.9(6) yes C40 . C41 . C42 . C43 . -2.3(9) yes Cu2 . C42 . C43 . Cu2 . 0.00(4) yes Cu2 . C42 . C43 . C38 . 97.6(5) yes Cu2 . C42 . C43 . C44 . -93.8(5) yes C41 . C42 . C43 . Cu2 . -97.4(6) yes C41 . C42 . C43 . C38 . 0.2(9) yes C41 . C42 . C43 . C44 . 168.9(5) yes Cu2 . C43 . C44 . C45 . -158.8(4) yes Cu2 . C43 . C44 . C46 . -35.9(5) yes C38 . C43 . C44 . C45 . 87.3(7) yes C38 . C43 . C44 . C46 . -149.8(6) yes C42 . C43 . C44 . C45 . -81.1(7) yes C42 . C43 . C44 . C46 . 41.8(8) yes C43 . C44 . C46 . N4 . 52.8(7) yes C45 . C44 . C46 . N4 . 175.5(5) yes loop_ _geom_contact_atom_site_label_1 _geom_contact_site_symmetry_1 _geom_contact_atom_site_label_2 _geom_contact_site_symmetry_2 _geom_contact_distance _geom_contact_publ_flag Cu1 . N1 . 2.113(4) yes Cu1 . N2 . 2.031(4) yes Cu1 . N3 . 2.003(4) yes Cu1 . C1 . 2.980(5) yes Cu1 . C5 . 2.938(5) yes Cu1 . C6 . 3.101(4) yes Cu1 . C7 . 2.902(5) yes Cu1 . C8 . 2.902(5) yes Cu1 . C12 . 2.945(4) yes Cu1 . C13 . 3.157(5) yes Cu1 . C14 . 3.008(4) yes Cu1 . C15 . 3.093(5) yes Cu1 . C17 . 3.518(5) yes Cu1 . C18 . 2.902(5) yes Cu1 . C19 . 2.251(4) yes Cu1 . C20 . 2.375(4) yes Cu1 . C21 . 2.982(5) yes Cu1 . C23 . 2.974(5) yes Cu1 . H1 . 2.970(5) no Cu1 . H5 . 3.072(4) no Cu1 . H7 . 3.086(4) no Cu1 . H9 . 2.873(5) no Cu1 . H14 . 3.163(5) no Cu1 . H15 . 3.327(4) no Cu1 . H17 . 3.587(5) no Cu1 . H20 . 3.328(5) no Cu1 . H21 . 2.371(4) no Cu1 . H22 . 3.054(5) no Cu1 . H26 . 3.247(5) no Cu2 . N4 . 2.113(3) yes Cu2 . N5 . 2.024(4) yes Cu2 . N6 . 1.980(4) yes Cu2 . C24 . 2.956(5) yes Cu2 . C28 . 2.947(5) yes Cu2 . C29 . 3.136(5) yes Cu2 . C30 . 2.929(4) yes Cu2 . C31 . 2.910(4) yes Cu2 . C35 . 2.930(4) yes Cu2 . C36 . 3.139(4) yes Cu2 . C37 . 3.014(4) yes Cu2 . C38 . 2.873(5) yes Cu2 . C39 . 3.481(5) yes Cu2 . C40 . 3.523(5) yes Cu2 . C41 . 2.968(5) yes Cu2 . C42 . 2.242(4) yes Cu2 . C43 . 2.189(4) yes Cu2 . C44 . 2.908(4) yes Cu2 . C46 . 2.870(4) yes Cu2 . H28 . 2.895(5) no Cu2 . H33 . 3.175(5) no Cu2 . H34 . 3.155(4) no Cu2 . H36 . 2.846(4) no Cu2 . H41 . 3.138(4) no Cu2 . H43 . 3.314(4) no Cu2 . H44 . 3.292(5) no Cu2 . H48 . 2.582(4) no Cu2 . H49 . 3.121(4) no Cu2 . H54 . 3.22(5) no Cl1 . O1 . 1.433(5) yes Cl1 . O2 . 1.415(5) yes Cl1 . O3 . 1.414(5) yes Cl1 . O4 . 1.429(4) yes Cl1 . H3 1_656 3.403(6) no Cl1 . H6 2_666 3.439(5) no Cl1 . H23 2_667 3.514(6) no Cl1 . H32 2_666 3.559(5) no Cl1 . H45 . 2.999(5) no Cl1 . H52 1_556 3.475(5) no Cl2 . O5 . 1.431(4) yes Cl2 . O6 . 1.414(4) yes Cl2 . O7 . 1.427(4) yes Cl2 . O8 . 1.437(4) yes Cl2 . H13 2_655 3.423(5) no Cl2 . H17 2_656 3.375(5) no Cl2 . H18 2_656 3.565(6) no Cl2 . H37 2_656 3.183(5) no Cl2 . H39 2_655 3.266(5) no Cl2 . H41 . 3.270(5) no Cl2 . H46 1_554 3.573(5) no Cl2 . H47 1_554 3.44(6) no Cl2 . H54 . 3.34(5) no O1 . O2 . 2.363(8) yes O1 . O3 . 2.322(7) yes O1 . O4 . 2.336(7) yes O1 . C24 . 3.594(8) yes O1 . C44 1_556 3.444(6) yes O1 . C45 1_556 3.591(7) yes O1 . H28 . 3.063(8) no O1 . H29 . 3.205(8) no O1 . H30 2_667 2.921(7) no O1 . H34 1_556 3.096(7) no O1 . H45 . 2.760(7) no O1 . H49 1_556 2.865(6) no O1 . H52 1_556 3.004(7) no O1 . H53 1_556 3.201(7) no O2 . O3 . 2.302(8) yes O2 . O4 . 2.308(6) yes O2 . C3 1_656 3.382(8) yes O2 . C21 2_667 3.242(6) yes O2 . C22 2_667 3.120(8) yes O2 . H3 1_656 2.594(8) no O2 . H6 2_666 2.952(9) no O2 . H21 2_667 3.507(8) no O2 . H22 2_667 2.683(7) no O2 . H23 2_667 2.507(8) no O2 . H24 2_667 3.130(8) no O2 . H30 2_667 3.32(1) no O3 . O4 . 2.308(6) yes O3 . C6 2_666 3.578(7) yes O3 . C7 2_666 3.384(7) yes O3 . C27 2_666 3.362(7) yes O3 . C29 2_666 3.537(7) yes O3 . H2 1_655 2.739(8) no O3 . H6 2_666 3.032(8) no O3 . H7 2_666 3.036(7) no O3 . H8 2_666 3.104(7) no O3 . H23 2_667 3.474(8) no O3 . H31 2_666 2.596(7) no O3 . H32 2_666 2.730(7) no O3 . H44 . 3.423(8) no O3 . H45 . 3.292(8) no O4 . C1 1_655 3.582(7) yes O4 . C3 1_656 3.547(7) yes O4 . C39 . 3.432(6) yes O4 . C45 1_556 3.560(7) yes O4 . H1 1_655 2.784(7) no O4 . H2 1_655 3.423(8) no O4 . H3 1_656 3.162(7) no O4 . H4 1_656 3.310(7) no O4 . H4 2_666 3.344(7) no O4 . H20 1_655 2.853(7) no O4 . H45 . 2.527(6) no O4 . H50 1_556 3.528(6) no O4 . H52 1_556 2.809(7) no O5 . O6 . 2.316(6) yes O5 . O7 . 2.340(6) yes O5 . O8 . 2.333(5) yes O5 . C34 2_655 3.459(6) yes O5 . C36 . 3.320(6) yes O5 . C40 1_554 3.470(6) yes O5 . C41 1_554 3.422(6) yes O5 . C46 . 3.520(6) yes O5 . H37 2_656 3.594(6) no O5 . H39 2_655 2.677(6) no O5 . H40 . 3.089(6) no O5 . H40 2_655 3.256(6) no O5 . H41 . 2.660(6) no O5 . H42 . 3.063(6) no O5 . H46 1_554 3.046(6) no O5 . H47 1_554 2.88(6) no O5 . H53 . 3.584(6) no O5 . H54 . 2.60(5) no O6 . O7 . 2.322(6) yes O6 . O8 . 2.346(7) yes O6 . C11 2_655 3.341(7) yes O6 . C40 1_554 3.530(7) yes O6 . H11 1_655 3.456(8) no O6 . H12 2_655 2.582(7) no O6 . H13 2_655 2.758(7) no O6 . H18 2_656 3.007(8) no O6 . H46 1_554 3.006(7) no O6 . H47 1_554 2.98(6) no O7 . O8 . 2.326(5) yes O7 . C9 1_655 3.303(6) yes O7 . C10 1_655 3.600(7) yes O7 . C32 2_656 3.273(6) yes O7 . C33 2_656 3.153(6) yes O7 . C42 . 3.558(6) yes O7 . H10 1_655 2.516(6) no O7 . H11 1_655 3.339(7) no O7 . H14 2_656 3.587(6) no O7 . H17 2_656 3.266(7) no O7 . H37 2_656 2.769(6) no O7 . H38 2_656 2.426(6) no O7 . H41 . 2.815(6) no O7 . H48 . 2.750(6) no O7 . H51 . 3.572(6) no O7 . H54 . 3.17(5) no O8 . C14 2_655 3.457(6) yes O8 . C15 2_656 3.373(7) yes O8 . C32 2_656 3.577(7) yes O8 . C34 2_655 3.425(6) yes O8 . C36 2_655 3.589(7) yes O8 . H13 2_655 3.161(7) no O8 . H15 2_655 3.196(6) no O8 . H16 2_655 3.023(6) no O8 . H17 2_656 2.700(6) no O8 . H18 2_656 3.419(8) no O8 . H25 2_656 3.271(7) no O8 . H37 2_656 2.736(7) no O8 . H39 2_655 2.942(6) no O8 . H40 2_655 3.084(7) no O8 . H43 2_655 3.350(6) no N1 . N2 . 3.225(5) yes N1 . N3 . 3.157(5) yes N1 . C5 . 3.336(6) yes N1 . C6 . 2.532(6) yes N1 . C7 . 1.492(6) yes N1 . C12 . 3.233(6) yes N1 . C13 . 2.525(6) yes N1 . C14 . 1.503(6) yes N1 . C19 . 3.596(6) yes N1 . C20 . 2.967(6) yes N1 . C21 . 2.494(6) yes N1 . C23 . 1.484(6) yes N1 . H5 . 2.547(6) no N1 . H6 . 3.236(6) no N1 . H7 . 2.072(6) no N1 . H8 . 2.062(6) no N1 . H13 . 3.417(6) no N1 . H14 . 2.595(6) no N1 . H15 . 2.004(6) no N1 . H16 . 1.968(6) no N1 . H22 . 2.648(6) no N1 . H26 . 2.045(6) no N1 . H27 . 2.065(6) no N2 . N3 . 3.378(5) yes N2 . C1 . 1.355(6) yes N2 . C2 . 2.410(6) yes N2 . C3 . 2.786(6) yes N2 . C4 . 2.383(6) yes N2 . C5 . 1.344(6) yes N2 . C6 . 2.447(6) yes N2 . C7 . 3.003(6) yes N2 . C19 . 3.232(6) yes N2 . H1 . 1.987(7) no N2 . H2 . 3.226(6) no N2 . H4 . 3.202(6) no N2 . H5 . 2.779(6) no N2 . H6 . 3.124(6) no N2 . H7 . 2.920(6) no N2 . H9 . 3.346(6) no N2 . H21 . 2.928(6) no N3 . C8 . 1.349(6) yes N3 . C9 . 2.411(6) yes N3 . C10 . 2.788(6) yes N3 . C11 . 2.386(6) yes N3 . C12 . 1.355(6) yes N3 . C13 . 2.447(6) yes N3 . C14 . 3.070(6) yes N3 . H5 . 3.462(6) no N3 . H9 . 1.921(6) no N3 . H10 . 3.290(6) no N3 . H11 . 3.580(6) no N3 . H12 . 3.113(6) no N3 . H13 . 3.316(6) no N3 . H14 . 2.712(6) no N3 . H15 . 3.260(6) no N4 . N5 . 3.184(5) yes N4 . N6 . 3.138(5) yes N4 . C28 . 3.318(6) yes N4 . C29 . 2.528(6) yes N4 . C30 . 1.487(5) yes N4 . C35 . 3.244(5) yes N4 . C36 . 2.534(5) yes N4 . C37 . 1.489(5) yes N4 . C42 . 3.291(5) yes N4 . C43 . 2.975(5) yes N4 . C44 . 2.512(6) yes N4 . C46 . 1.476(6) yes N4 . H32 . 3.231(6) no N4 . H33 . 2.653(6) no N4 . H34 . 1.999(6) no N4 . H35 . 1.995(5) no N4 . H40 . 3.294(5) no N4 . H41 . 2.655(6) no N4 . H42 . 2.000(5) no N4 . H43 . 1.958(5) no N4 . H48 . 3.162(5) no N4 . H49 . 2.730(6) no N4 . H53 . 1.965(5) no N4 . H54 . 2.03(5) no N5 . N6 . 3.308(5) yes N5 . C24 . 1.355(6) yes N5 . C25 . 2.387(6) yes N5 . C26 . 2.783(7) yes N5 . C27 . 2.391(6) yes N5 . C28 . 1.352(6) yes N5 . C29 . 2.454(6) yes N5 . C30 . 2.994(6) yes N5 . C38 . 3.396(6) yes N5 . C43 . 3.430(6) yes N5 . H27 . 3.576(6) no N5 . H28 . 1.847(6) no N5 . H29 . 3.196(6) no N5 . H31 . 3.144(6) no N5 . H32 . 3.135(6) no N5 . H33 . 2.778(6) no N5 . H34 . 3.030(6) no N5 . H36 . 3.336(6) no N5 . H44 . 3.433(6) no N6 . C31 . 1.362(5) yes N6 . C32 . 2.400(6) yes N6 . C33 . 2.785(6) yes N6 . C34 . 2.386(6) yes N6 . C35 . 1.351(5) yes N6 . C36 . 2.443(5) yes N6 . C37 . 3.084(6) yes N6 . C41 . 3.518(6) yes N6 . C42 . 3.233(6) yes N6 . H27 . 3.551(6) no N6 . H33 . 3.480(6) no N6 . H36 . 1.896(6) no N6 . H37 . 3.175(6) no N6 . H39 . 3.108(6) no N6 . H40 . 3.196(5) no N6 . H41 . 2.778(5) no N6 . H43 . 3.189(6) no N6 . H48 . 3.266(6) no C1 . C2 . 1.383(7) yes C1 . C3 . 2.375(8) yes C1 . C3 2_566 3.565(7) yes C1 . C4 . 2.698(8) yes C1 . C5 . 2.314(7) yes C1 . C19 . 3.481(7) yes C1 . C38 1_455 3.575(7) yes C1 . H1 . 0.9923(1) no C1 . H2 . 1.991(7) no C1 . H3 . 3.188(8) no C1 . H4 . 3.586(8) no C1 . H9 . 3.539(7) no C1 . H20 . 3.487(8) no C1 . H21 . 3.098(7) no C1 . H44 1_455 3.289(7) no C1 . H50 1_455 3.504(7) no C2 . C3 . 1.382(8) yes C2 . C4 . 2.369(8) yes C2 . C5 . 2.747(8) yes C2 . H1 . 2.085(8) no C2 . H2 . 0.95386(9) no C2 . H3 . 2.000(8) no C2 . H4 . 3.144(8) no C2 . H7 2_566 3.434(7) no C2 . H44 1_455 3.084(7) no C2 . H50 1_455 3.450(7) no C3 . C4 . 1.373(8) yes C3 . C5 . 2.406(7) yes C3 . H1 . 3.289(8) no C3 . H2 . 2.087(9) no C3 . H3 . 0.88190(7) no C3 . H4 . 1.924(9) no C3 . H21 2_566 3.556(7) no C3 . H50 1_455 3.480(7) no C4 . C5 . 1.396(7) yes C4 . C6 . 2.519(7) yes C4 . H2 . 3.264(8) no C4 . H3 . 1.957(7) no C4 . H4 . 0.88921(9) no C4 . H5 . 3.048(7) no C4 . H6 . 2.493(8) no C5 . C6 . 1.503(7) yes C5 . C7 . 2.573(7) yes C5 . H1 . 3.183(7) no C5 . H3 . 3.193(7) no C5 . H4 . 2.035(7) no C5 . H5 . 2.041(7) no C5 . H6 . 1.939(7) no C5 . H7 . 2.619(7) no C5 . H8 . 3.368(7) no C6 . C7 . 1.534(6) yes C6 . C14 . 3.088(7) yes C6 . H4 . 2.723(7) no C6 . H5 . 0.94558(8) no C6 . H6 . 0.87948(8) no C6 . H7 . 2.087(7) no C6 . H8 . 2.062(7) no C6 . H15 . 2.559(6) no C6 . H16 . 3.568(7) no C6 . H23 1_554 3.487(7) no C7 . C14 . 2.452(6) yes C7 . C21 . 3.240(7) yes C7 . C23 . 2.442(7) yes C7 . H5 . 2.013(7) no C7 . H6 . 1.999(6) no C7 . H7 . 1.03134(9) no C7 . H8 . 1.0311(1) no C7 . H15 . 2.375(6) no C7 . H16 . 2.711(6) no C7 . H22 . 2.949(7) no C7 . H23 1_554 3.566(8) no C7 . H26 . 3.289(7) no C7 . H27 . 2.546(7) no C7 . H33 . 3.251(7) no C8 . C9 . 1.391(7) yes C8 . C10 . 2.377(7) yes C8 . C11 . 2.706(7) yes C8 . C12 . 2.319(7) yes C8 . H9 . 0.90125(7) no C8 . H10 . 2.066(7) no C8 . H11 . 3.153(7) no C8 . H12 . 3.556(7) no C8 . H12 2_556 3.464(7) no C8 . H50 1_455 3.578(7) no C8 . H51 1_455 3.486(7) no C9 . C10 . 1.375(7) yes C9 . C11 . 2.380(7) yes C9 . C12 . 2.750(7) yes C9 . C42 1_455 3.504(7) yes C9 . H9 . 2.007(7) no C9 . H10 . 0.99738(11) no C9 . H11 . 2.001(7) no C9 . H12 . 3.179(7) no C9 . H12 2_556 3.426(7) no C9 . H47 1_455 3.57(6) no C9 . H48 1_455 3.318(7) no C9 . H51 1_455 3.184(7) no C10 . C11 . 1.392(7) yes C10 . C11 2_556 3.547(7) yes C10 . C12 . 2.408(7) yes C10 . C12 2_556 3.458(7) yes C10 . H9 . 3.196(7) no C10 . H10 . 2.089(8) no C10 . H11 . 0.80541(7) no C10 . H12 . 2.012(7) no C10 . H14 2_556 3.558(7) no C10 . H18 1_554 3.450(8) no C10 . H18 2_556 3.271(7) no C10 . H19 1_554 3.580(8) no C11 . C12 . 1.385(6) yes C11 . C13 . 2.504(7) yes C11 . C14 . 3.558(7) yes C11 . H10 . 3.302(7) no C11 . H11 . 1.829(7) no C11 . H12 . 0.85628(6) no C11 . H13 . 2.533(7) no C11 . H14 . 3.068(7) no C11 . H15 . 3.559(7) no C11 . H18 1_554 2.968(7) no C12 . C13 . 1.496(6) yes C12 . C14 . 2.518(6) yes C12 . H9 . 3.112(7) no C12 . H11 . 3.065(7) no C12 . H11 2_556 3.500(7) no C12 . H12 . 1.904(6) no C12 . H13 . 2.092(6) no C12 . H14 . 2.002(6) no C12 . H15 . 2.740(6) no C12 . H16 . 3.288(6) no C12 . H18 1_554 3.424(7) no C13 . C14 . 1.519(6) yes C13 . C23 . 3.157(7) yes C13 . H12 . 2.551(7) no C13 . H13 . 1.08129(9) no C13 . H14 . 0.83291(9) no C13 . H15 . 2.175(7) no C13 . H16 . 2.051(7) no C13 . H26 . 2.778(7) no C13 . H38 . 3.379(7) no C14 . C23 . 2.429(7) yes C14 . H5 . 2.656(7) no C14 . H7 . 3.337(6) no C14 . H8 . 2.538(6) no C14 . H13 . 2.129(6) no C14 . H14 . 1.945(7) no C14 . H15 . 1.0044(1) no C14 . H16 . 0.9113(1) no C14 . H26 . 2.515(7) no C14 . H27 . 2.840(7) no C15 . C16 . 1.367(8) yes C15 . C17 . 2.384(8) yes C15 . C18 . 2.749(8) yes C15 . C19 . 2.370(7) yes C15 . C20 . 1.389(7) yes C15 . C21 . 2.562(7) yes C15 . C22 . 3.075(8) yes C15 . C23 . 3.174(7) yes C15 . H5 1_556 3.263(7) no C15 . H11 2_556 3.463(7) no C15 . H14 . 3.197(7) no C15 . H15 1_556 3.156(7) no C15 . H17 . 0.74509(6) no C15 . H18 . 1.994(7) no C15 . H19 . 3.122(8) no C15 . H20 . 3.534(8) no C15 . H21 . 2.966(7) no C15 . H22 . 3.317(7) no C15 . H23 . 3.352(8) no C15 . H25 . 2.861(8) no C15 . H26 . 2.690(7) no C16 . C17 . 1.383(8) yes C16 . C18 . 2.379(8) yes C16 . C19 . 2.747(7) yes C16 . C20 . 2.406(7) yes C16 . H5 1_556 3.119(7) no C16 . H11 2_556 2.910(7) no C16 . H15 1_556 3.117(7) no C16 . H17 . 1.797(8) no C16 . H18 . 1.00227(9) no C16 . H19 . 1.932(8) no C16 . H20 . 3.089(8) no C16 . H21 . 3.393(7) no C17 . C18 . 1.368(8) yes C17 . C19 . 2.391(7) yes C17 . C20 . 2.790(7) yes C17 . H5 1_556 3.063(7) no C17 . H17 . 3.015(8) no C17 . H18 . 2.131(8) no C17 . H19 . 0.82238(7) no C17 . H20 . 1.893(8) no C17 . H21 . 2.951(7) no C17 . H51 1_456 3.425(8) no C18 . C19 . 1.397(7) yes C18 . C20 . 2.420(7) yes C18 . H1 . 2.936(7) no C18 . H5 1_556 3.130(7) no C18 . H6 1_556 3.497(7) no C18 . H17 . 3.489(8) no C18 . H18 . 3.317(8) no C18 . H19 . 1.917(8) no C18 . H20 . 0.78699(6) no C18 . H21 . 1.782(7) no C18 . H52 1_456 3.425(7) no C19 . C20 . 1.382(7) yes C19 . C21 . 2.524(7) yes C19 . C23 . 3.554(7) yes C19 . H1 . 2.970(7) no C19 . H3 2_566 3.534(7) no C19 . H5 1_556 3.250(6) no C19 . H6 1_556 3.165(6) no C19 . H17 . 3.066(7) no C19 . H19 . 3.134(7) no C19 . H20 . 1.912(7) no C19 . H21 . 0.64872(6) no C19 . H22 . 2.553(7) no C19 . H23 . 3.588(7) no C20 . C21 . 1.534(7) yes C20 . C22 . 2.542(7) yes C20 . C23 . 2.512(7) yes C20 . H5 1_556 3.344(6) no C20 . H6 1_556 3.387(6) no C20 . H14 . 3.541(6) no C20 . H17 . 1.917(7) no C20 . H18 . 3.262(7) no C20 . H20 . 3.120(7) no C20 . H21 . 1.815(7) no C20 . H22 . 2.054(7) no C20 . H23 . 2.772(7) no C20 . H24 . 3.388(7) no C20 . H25 . 2.717(7) no C20 . H26 . 2.493(7) no C20 . H27 . 3.328(7) no C21 . C22 . 1.560(7) yes C21 . C23 . 1.505(7) yes C21 . H7 . 2.915(7) no C21 . H17 . 2.726(7) no C21 . H21 . 2.614(7) no C21 . H22 . 0.95089(9) no C21 . H23 . 2.097(7) no C21 . H24 . 2.128(7) no C21 . H25 . 2.051(7) no C21 . H26 . 1.888(7) no C21 . H27 . 2.029(7) no C22 . C23 . 2.488(7) yes C22 . H8 1_556 3.545(7) no C22 . H17 . 2.973(8) no C22 . H22 . 2.101(7) no C22 . H23 . 0.95923(9) no C22 . H24 . 0.96080(8) no C22 . H25 . 0.80789(7) no C22 . H26 . 2.516(7) no C22 . H27 . 2.598(7) no C22 . H35 1_556 3.369(7) no C22 . H43 1_556 3.344(7) no C23 . H7 . 2.571(7) no C23 . H8 . 2.755(7) no C23 . H14 . 2.848(7) no C23 . H15 . 3.204(7) no C23 . H16 . 2.450(7) no C23 . H17 . 3.139(7) no C23 . H22 . 1.986(7) no C23 . H23 . 3.319(7) no C23 . H24 . 2.750(7) no C23 . H25 . 2.753(7) no C23 . H26 . 0.99203(9) no C23 . H27 . 0.95329(8) no C23 . H33 . 3.599(7) no C24 . C25 . 1.372(7) yes C24 . C26 . 2.380(8) yes C24 . C27 . 2.716(8) yes C24 . C28 . 2.321(7) yes C24 . C38 . 3.470(7) yes C24 . H24 . 3.456(8) no C24 . H28 . 0.84906(7) no C24 . H29 . 1.996(7) no C24 . H30 . 3.168(8) no C24 . H31 . 3.544(8) no C24 . H35 1_556 3.322(6) no C24 . H36 . 3.473(6) no C24 . H44 . 3.459(7) no C25 . C26 . 1.374(8) yes C25 . C27 . 2.364(8) yes C25 . C28 . 2.721(7) yes C25 . H24 . 3.190(8) no C25 . H28 . 1.991(7) no C25 . H29 . 0.89467(9) no C25 . H30 . 1.991(8) no C25 . H31 . 3.098(8) no C25 . H34 2_666 3.444(7) no C25 . H35 1_556 3.155(7) no C26 . C27 . 1.381(8) yes C26 . C28 . 2.395(7) yes C26 . H24 . 3.303(8) no C26 . H28 . 3.171(8) no C26 . H29 . 1.957(8) no C26 . H30 . 0.84384(6) no C26 . H31 . 1.908(8) no C26 . H34 2_666 3.100(7) no C27 . C28 . 1.387(7) yes C27 . C29 . 2.501(7) yes C27 . H7 . 3.555(7) no C27 . H27 . 3.395(7) no C27 . H28 . 3.555(8) no C27 . H29 . 3.162(8) no C27 . H30 . 1.905(7) no C27 . H31 . 0.83095(7) no C27 . H32 . 2.495(7) no C27 . H33 . 2.896(7) no C28 . C29 . 1.502(7) yes C28 . C30 . 2.587(6) yes C28 . H27 . 3.179(7) no C28 . H28 . 3.037(7) no C28 . H30 . 3.127(7) no C28 . H31 . 1.964(7) no C28 . H32 . 1.952(7) no C28 . H33 . 1.961(7) no C28 . H34 . 2.766(6) no C28 . H35 . 3.361(6) no C29 . C30 . 1.532(6) yes C29 . C37 . 3.115(7) yes C29 . H8 . 2.994(7) no C29 . H23 1_554 3.428(7) no C29 . H27 . 3.450(7) no C29 . H31 . 2.656(7) no C29 . H32 . 0.88024(7) no C29 . H33 . 0.91957(7) no C29 . H34 . 2.129(7) no C29 . H35 . 2.052(6) no C29 . H43 . 2.691(7) no C30 . C37 . 2.441(6) yes C30 . C44 . 3.160(6) yes C30 . C46 . 2.438(6) yes C30 . H29 1_554 3.375(7) no C30 . H30 2_666 3.570(7) no C30 . H32 . 1.990(6) no C30 . H33 . 2.070(7) no C30 . H34 . 0.97577(7) no C30 . H35 . 0.9704(1) no C30 . H42 . 2.821(6) no C30 . H43 . 2.419(6) no C30 . H49 . 2.930(6) no C30 . H53 . 2.517(6) no C30 . H54 . 3.26(5) no C31 . C32 . 1.369(6) yes C31 . C33 . 2.370(7) yes C31 . C34 . 2.701(7) yes C31 . C35 . 2.323(6) yes C31 . H26 . 3.307(7) no C31 . H27 . 3.294(7) no C31 . H36 . 0.88957(7) no C31 . H37 . 1.957(6) no C31 . H38 . 3.235(7) no C31 . H39 . 3.496(7) no C31 . H39 2_656 3.495(6) no C31 . H42 1_556 3.185(6) no C32 . C33 . 1.377(7) yes C32 . C34 . 2.364(7) yes C32 . C35 . 2.738(6) yes C32 . H25 . 3.588(7) no C32 . H26 . 2.950(7) no C32 . H27 . 3.593(7) no C32 . H36 . 2.007(6) no C32 . H37 . 0.87042(9) no C32 . H38 . 2.023(7) no C32 . H39 . 3.066(7) no C32 . H39 2_656 3.501(6) no C32 . H40 2_656 3.481(6) no C32 . H41 2_656 3.394(6) no C32 . H42 1_556 3.507(7) no C33 . C34 . 1.376(6) yes C33 . C34 2_656 3.557(6) yes C33 . C35 . 2.403(6) yes C33 . C35 2_656 3.427(6) yes C33 . H13 . 3.236(7) no C33 . H14 . 3.238(7) no C33 . H16 . 3.414(7) no C33 . H26 . 3.298(7) no C33 . H36 . 3.195(7) no C33 . H37 . 1.967(7) no C33 . H38 . 0.97186(7) no C33 . H39 . 1.875(7) no C33 . H41 2_656 3.188(6) no C33 . H47 2_656 3.10(6) no C33 . H48 2_656 3.550(6) no C34 . C34 2_656 3.569(9) yes C34 . C35 . 1.391(6) yes C34 . C36 . 2.510(6) yes C34 . H13 . 3.351(6) no C34 . H16 . 3.161(6) no C34 . H36 . 3.588(7) no C34 . H37 . 3.155(7) no C34 . H38 . 2.078(6) no C34 . H39 . 0.79578(7) no C34 . H40 . 2.555(6) no C34 . H41 . 3.164(6) no C34 . H43 . 3.588(6) no C34 . H47 2_656 3.19(6) no C35 . C36 . 1.495(6) yes C35 . C37 . 2.565(6) yes C35 . H16 . 3.435(6) no C35 . H36 . 3.087(6) no C35 . H38 . 3.301(6) no C35 . H38 2_656 3.523(6) no C35 . H39 . 1.938(6) no C35 . H40 . 2.011(6) no C35 . H41 . 2.115(6) no C35 . H42 . 3.316(6) no C35 . H43 . 2.669(6) no C35 . H48 . 3.596(6) no C36 . C37 . 1.523(6) yes C36 . C46 . 3.213(6) yes C36 . H38 2_656 3.547(6) no C36 . H39 . 2.655(6) no C36 . H40 . 0.91708(8) no C36 . H41 . 1.02917(11) no C36 . H42 . 2.001(6) no C36 . H43 . 2.007(6) no C36 . H48 . 3.236(6) no C36 . H54 . 2.83(5) no C37 . C46 . 2.441(6) yes C37 . H25 1_554 3.472(7) no C37 . H33 . 2.818(7) no C37 . H34 . 3.235(6) no C37 . H35 . 2.484(6) no C37 . H36 1_554 3.395(6) no C37 . H40 . 2.050(6) no C37 . H41 . 2.061(6) no C37 . H42 . 0.9521(1) no C37 . H43 . 0.89757(9) no C37 . H53 . 2.748(6) no C37 . H54 . 2.47(5) no C38 . C39 . 1.370(7) yes C38 . C40 . 2.409(7) yes C38 . C41 . 2.775(6) yes C38 . C42 . 2.400(6) yes C38 . C43 . 1.403(6) yes C38 . C44 . 2.534(6) yes C38 . C45 . 3.296(6) yes C38 . H1 1_655 3.308(7) no C38 . H2 1_655 3.300(7) no C38 . H9 1_655 3.347(7) no C38 . H28 . 2.912(7) no C38 . H44 . 0.79787(8) no C38 . H45 . 2.037(6) no C38 . H46 . 3.133(7) no C38 . H48 . 3.155(6) no C38 . H49 . 2.521(6) no C38 . H50 . 3.014(6) no C39 . C40 . 1.405(7) yes C39 . C41 . 2.395(6) yes C39 . C42 . 2.769(6) yes C39 . C43 . 2.419(6) yes C39 . H1 1_655 3.135(7) no C39 . H9 1_655 3.189(7) no C39 . H28 . 2.902(7) no C39 . H44 . 1.909(7) no C39 . H45 . 0.97116(9) no C39 . H46 . 1.919(7) no C39 . H47 . 3.36(6) no C39 . H52 1_556 3.136(7) no C39 . H53 1_556 3.458(6) no C40 . C41 . 1.366(6) yes C40 . C42 . 2.408(6) yes C40 . C43 . 2.815(6) yes C40 . H9 1_655 3.068(7) no C40 . H28 . 3.531(7) no C40 . H44 . 3.132(7) no C40 . H45 . 2.057(7) no C40 . H46 . 0.84616(9) no C40 . H47 . 2.12(6) no C40 . H48 . 3.157(6) no C40 . H52 1_556 3.214(7) no C40 . H53 1_556 3.223(6) no C40 . H54 1_556 3.56(5) no C41 . C42 . 1.413(6) yes C41 . C43 . 2.448(6) yes C41 . H9 1_655 3.095(7) no C41 . H10 1_655 2.970(7) no C41 . H38 2_656 3.205(7) no C41 . H39 2_656 3.548(6) no C41 . H44 . 3.572(6) no C41 . H45 . 3.259(6) no C41 . H46 . 1.983(6) no C41 . H47 . 1.05(6) no C41 . H48 . 1.975(6) no C42 . C43 . 1.404(6) yes C42 . C44 . 2.554(6) yes C42 . C45 . 3.260(6) yes C42 . C46 . 3.004(6) yes C42 . H9 1_655 3.212(7) no C42 . H10 1_655 2.702(7) no C42 . H38 2_656 3.239(6) no C42 . H41 . 3.088(6) no C42 . H44 . 3.110(6) no C42 . H46 . 3.201(6) no C42 . H47 . 2.12(6) no C42 . H48 . 0.84899(8) no C42 . H49 . 3.216(6) no C42 . H50 . 3.454(6) no C42 . H51 . 3.055(6) no C42 . H54 . 2.86(5) no C43 . C44 . 1.523(6) yes C43 . C45 . 2.492(6) yes C43 . C46 . 2.541(6) yes C43 . H9 1_655 3.355(7) no C43 . H10 1_655 3.505(7) no C43 . H28 . 3.595(6) no C43 . H34 . 3.532(6) no C43 . H44 . 1.907(6) no C43 . H45 . 3.291(6) no C43 . H47 . 3.38(6) no C43 . H48 . 1.957(6) no C43 . H49 . 1.952(6) no C43 . H50 . 2.577(6) no C43 . H51 . 2.722(6) no C43 . H52 . 3.289(6) no C43 . H53 . 3.265(6) no C43 . H54 . 2.84(5) no C44 . C45 . 1.528(6) yes C44 . C46 . 1.525(6) yes C44 . H34 . 2.728(6) no C44 . H44 . 2.612(6) no C44 . H48 . 2.663(6) no C44 . H49 . 0.90968(9) no C44 . H50 . 1.980(6) no C44 . H51 . 2.061(7) no C44 . H52 . 2.041(6) no C44 . H53 . 1.975(6) no C44 . H54 . 2.10(5) no C45 . C46 . 2.500(7) yes C45 . H10 1_655 3.590(7) no C45 . H19 1_654 3.221(8) no C45 . H20 1_654 3.329(7) no C45 . H44 . 3.345(7) no C45 . H45 1_554 3.343(7) no C45 . H46 1_554 3.111(7) no C45 . H48 . 3.222(6) no C45 . H49 . 2.026(7) no C45 . H50 . 0.87666(7) no C45 . H51 . 0.96999(9) no C45 . H52 . 0.92004(9) no C45 . H53 . 2.633(7) no C45 . H54 . 2.66(5) no C46 . H34 . 2.435(6) no C46 . H35 . 2.733(6) no C46 . H41 . 2.860(6) no C46 . H42 . 2.449(6) no C46 . H43 . 3.164(6) no C46 . H46 1_554 3.273(6) no C46 . H48 . 2.754(6) no C46 . H49 . 2.033(6) no C46 . H50 . 3.241(7) no C46 . H51 . 2.663(7) no C46 . H52 . 2.700(6) no C46 . H53 . 0.86507(9) no C46 . H54 . 1.00(5) no H1 . H2 . 2.321(7) no H1 . H9 . 3.344(7) no H1 . H20 . 2.579(8) no H1 . H21 . 2.651(7) no H1 . H44 1_455 3.139(7) no H1 . H45 1_455 2.908(7) no H2 . H3 . 2.414(8) no H2 . H7 2_566 2.866(7) no H2 . H31 2_566 3.263(8) no H2 . H44 1_455 2.640(7) no H3 . H4 . 2.173(8) no H3 . H7 2_566 3.439(8) no H3 . H21 2_566 2.914(7) no H3 . H22 2_566 2.984(7) no H4 . H4 2_565 3.12(1) no H4 . H5 . 3.233(7) no H4 . H6 . 2.403(7) no H4 . H20 1_554 3.368(7) no H4 . H21 1_554 3.445(7) no H5 . H6 . 1.48703(13) no H5 . H7 . 2.809(7) no H5 . H8 . 2.403(7) no H5 . H15 . 1.952(7) no H5 . H16 . 3.231(7) no H5 . H18 1_554 3.559(7) no H5 . H19 1_554 3.456(8) no H5 . H20 1_554 3.468(7) no H5 . H21 1_554 3.564(6) no H5 . H23 1_554 3.539(8) no H6 . H7 . 2.447(6) no H6 . H8 . 2.177(6) no H6 . H15 . 3.040(6) no H6 . H21 1_554 3.219(6) no H6 . H23 1_554 2.929(7) no H7 . H8 . 1.72323(14) no H7 . H15 . 3.384(7) no H7 . H16 . 3.564(6) no H7 . H22 . 2.353(7) no H7 . H26 . 3.530(7) no H7 . H27 . 2.606(7) no H7 . H31 . 3.065(7) no H7 . H33 . 3.526(7) no H8 . H15 . 2.355(6) no H8 . H16 . 2.469(6) no H8 . H22 . 3.594(7) no H8 . H23 1_554 2.732(7) no H8 . H25 1_554 3.452(7) no H8 . H26 . 3.554(7) no H8 . H27 . 2.543(7) no H8 . H31 . 3.404(7) no H8 . H32 . 2.805(7) no H8 . H33 . 2.351(7) no H9 . H10 . 2.335(7) no H9 . H46 1_455 3.475(7) no H9 . H47 1_455 3.53(6) no H9 . H48 1_455 3.514(7) no H9 . H50 1_455 3.190(7) no H9 . H51 1_455 3.357(7) no H10 . H11 . 2.457(7) no H10 . H13 2_556 3.459(7) no H10 . H14 2_556 3.492(7) no H10 . H38 2_556 3.238(7) no H10 . H47 1_455 2.92(6) no H10 . H48 1_455 2.392(7) no H10 . H51 1_455 2.810(7) no H11 . H12 . 2.163(7) no H11 . H14 2_556 3.362(7) no H11 . H17 2_556 3.377(7) no H11 . H18 1_554 3.495(8) no H11 . H18 2_556 2.471(7) no H12 . H13 . 2.211(7) no H12 . H14 . 3.117(7) no H12 . H18 1_554 2.928(7) no H13 . H14 . 1.50622(14) no H13 . H15 . 2.623(6) no H13 . H16 . 2.312(7) no H13 . H26 . 3.441(7) no H13 . H38 . 2.899(7) no H13 . H39 . 3.160(6) no H13 . H47 2_656 2.86(6) no H14 . H15 . 2.801(7) no H14 . H16 . 2.334(7) no H14 . H17 . 3.010(7) no H14 . H26 . 2.256(7) no H14 . H27 . 3.543(7) no H14 . H38 . 2.929(6) no H15 . H16 . 1.47660(14) no H15 . H17 1_554 3.123(7) no H15 . H18 1_554 3.051(7) no H15 . H26 . 3.459(7) no H15 . H27 . 3.503(7) no H16 . H26 . 2.505(7) no H16 . H27 . 2.576(7) no H16 . H33 . 3.280(7) no H16 . H39 . 3.327(6) no H16 . H43 . 3.382(6) no H17 . H18 . 2.079(8) no H17 . H22 . 3.594(7) no H17 . H23 . 3.363(8) no H17 . H25 . 2.586(8) no H17 . H26 . 2.463(7) no H17 . H37 . 3.598(7) no H18 . H19 . 2.388(8) no H19 . H20 . 2.181(8) no H19 . H46 1_455 3.426(8) no H19 . H50 1_456 3.271(8) no H19 . H51 1_456 2.721(8) no H19 . H52 1_456 3.158(8) no H20 . H21 . 2.075(7) no H20 . H45 1_455 3.186(7) no H20 . H50 1_456 3.251(7) no H20 . H51 1_456 3.450(7) no H20 . H52 1_456 2.802(7) no H21 . H22 . 2.400(7) no H22 . H23 . 2.394(7) no H22 . H24 . 2.405(7) no H22 . H25 . 2.777(7) no H22 . H26 . 2.664(7) no H22 . H27 . 2.303(7) no H23 . H24 . 1.44317(13) no H23 . H25 . 1.39488(12) no H23 . H26 . 3.396(7) no H23 . H27 . 3.460(7) no H23 . H32 1_556 2.991(7) no H23 . H33 1_556 3.138(7) no H23 . H35 1_556 3.259(7) no H23 . H43 1_556 3.355(7) no H24 . H25 . 1.48111(12) no H24 . H26 . 2.944(7) no H24 . H27 . 2.511(7) no H24 . H29 . 3.360(8) no H24 . H30 . 3.528(8) no H24 . H32 1_556 3.430(7) no H24 . H35 1_556 2.766(7) no H24 . H36 . 3.311(7) no H24 . H43 1_556 3.345(7) no H25 . H26 . 2.476(7) no H25 . H27 . 2.928(7) no H25 . H33 1_556 3.514(7) no H25 . H35 1_556 3.353(7) no H25 . H36 . 3.398(7) no H25 . H37 . 3.201(7) no H25 . H42 1_556 3.377(7) no H25 . H43 1_556 2.790(7) no H26 . H27 . 1.62533(12) no H26 . H36 . 3.593(7) no H26 . H37 . 3.031(6) no H26 . H38 . 3.514(7) no H27 . H31 . 3.523(7) no H27 . H33 . 2.809(7) no H27 . H36 . 3.411(7) no H28 . H29 . 2.349(7) no H28 . H35 1_556 3.215(6) no H28 . H36 . 3.377(6) no H28 . H44 . 2.990(7) no H28 . H45 . 2.897(7) no H28 . H53 1_556 3.129(7) no H29 . H29 2_667 2.82(1) no H29 . H30 . 2.289(8) no H29 . H32 2_666 3.498(7) no H29 . H34 1_556 3.160(7) no H29 . H34 2_666 3.199(7) no H29 . H35 1_556 2.733(7) no H30 . H31 . 2.124(8) no H30 . H34 2_666 2.663(7) no H30 . H44 2_666 3.533(8) no H30 . H49 2_666 2.923(7) no H31 . H32 . 2.383(7) no H31 . H33 . 2.997(7) no H31 . H44 2_666 3.394(7) no H32 . H33 . 1.43154(13) no H32 . H34 . 2.468(7) no H32 . H35 . 2.190(6) no H32 . H43 . 3.197(7) no H33 . H34 . 2.866(7) no H33 . H35 . 2.451(7) no H33 . H42 . 3.538(7) no H33 . H43 . 2.214(7) no H34 . H35 . 1.56265(13) no H34 . H42 . 3.520(6) no H34 . H43 . 3.350(6) no H34 . H49 . 2.261(6) no H34 . H53 . 2.434(6) no H34 . H54 . 3.40(5) no H35 . H42 . 2.578(6) no H35 . H43 . 2.385(6) no H35 . H49 . 3.517(6) no H35 . H53 . 2.534(6) no H35 . H54 . 3.47(5) no H36 . H37 . 2.304(6) no H36 . H42 1_556 2.500(6) no H36 . H43 1_556 3.583(6) no H37 . H38 . 2.278(7) no H37 . H40 1_556 3.326(6) no H37 . H40 2_656 3.250(6) no H37 . H41 2_656 3.174(6) no H37 . H42 1_556 3.104(7) no H38 . H39 . 2.278(6) no H38 . H41 2_656 2.839(6) no H38 . H47 2_656 2.48(6) no H38 . H48 2_656 2.712(6) no H39 . H40 . 2.416(6) no H39 . H41 . 3.322(6) no H39 . H47 2_656 2.67(6) no H40 . H40 2_655 3.332(8) no H40 . H41 . 1.46426(13) no H40 . H42 . 2.200(6) no H40 . H43 . 2.432(6) no H40 . H54 . 3.32(5) no H41 . H42 . 2.316(6) no H41 . H43 . 2.791(7) no H41 . H48 . 2.440(6) no H41 . H53 . 3.444(6) no H41 . H54 . 2.23(5) no H42 . H43 . 1.53190(13) no H42 . H53 . 2.497(6) no H42 . H54 . 2.34(5) no H43 . H53 . 3.403(6) no H43 . H54 . 3.33(5) no H44 . H45 . 2.275(7) no H44 . H49 . 2.330(6) no H44 . H50 . 2.988(7) no H45 . H46 . 2.230(7) no H45 . H52 1_556 2.455(7) no H45 . H53 1_556 3.146(6) no H46 . H47 . 2.43(6) no H46 . H51 1_556 2.830(7) no H46 . H52 1_556 2.630(7) no H46 . H53 1_556 2.805(7) no H46 . H54 1_556 2.92(5) no H47 . H48 . 2.33(6) no H48 . H49 . 3.460(6) no H48 . H50 . 3.587(6) no H48 . H51 . 2.820(6) no H48 . H53 . 3.552(6) no H48 . H54 . 2.35(5) no H49 . H50 . 2.266(7) no H49 . H51 . 2.789(7) no H49 . H52 . 2.317(6) no H49 . H53 . 2.283(6) no H49 . H54 . 2.83(5) no H50 . H51 . 1.52042(13) no H50 . H52 . 1.46226(15) no H50 . H53 . 3.425(7) no H50 . H54 . 3.45(5) no H51 . H52 . 1.54734(14) no H51 . H53 . 2.883(7) no H51 . H54 . 2.44(5) no H52 . H53 . 2.526(7) no H52 . H54 . 2.93(5) no H53 . H54 . 1.46(5) no #===END