data_a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common FJI-C2 _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C108 H34 Cd7 N24 O52' _chemical_formula_weight 3286.39 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 -0.010 0.000 -0.003 20065.7 5659.0 _platon_squeeze_details ; ; loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cd' 'Cd' 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P -4 21 c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'y, -x, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, z' 'y+1/2, x+1/2, z+1/2' '-y+1/2, -x+1/2, z+1/2' '-y, x, -z' '-x+1/2, y+1/2, -z+1/2' _cell_length_a 32.9676(3) _cell_length_b 32.9676(3) _cell_length_c 26.6956(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 29014.4(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 15778 _cell_measurement_theta_min 3.5680 _cell_measurement_theta_max 72.3040 _exptl_crystal_description rodlike _exptl_crystal_colour colorless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.752 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6408 _exptl_absorpt_coefficient_mu 4.414 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.3932 _exptl_absorpt_correction_T_max 0.4172 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.5594 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 61595 _diffrn_reflns_av_R_equivalents 0.0593 _diffrn_reflns_av_sigmaI/netI 0.0622 _diffrn_reflns_limit_h_min -38 _diffrn_reflns_limit_h_max 40 _diffrn_reflns_limit_k_min -40 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 3.15 _diffrn_reflns_theta_max 73.29 _reflns_number_total 27522 _reflns_number_gt 22049 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.023(6) _refine_ls_number_reflns 27522 _refine_ls_number_parameters 861 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0616 _refine_ls_R_factor_gt 0.0522 _refine_ls_wR_factor_ref 0.1666 _refine_ls_wR_factor_gt 0.1509 _refine_ls_goodness_of_fit_ref 0.633 _refine_ls_restrained_S_all 0.633 _refine_ls_shift/su_max 0.050 _refine_ls_shift/su_mean 0.007 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cd1 Cd 0.5000 0.5000 0.661272(14) 0.03546(9) Uani 1 2 d S . . Cd3 Cd 0.267138(13) 0.320368(11) -0.277057(13) 0.05727(11) Uani 1 1 d . . . Cd2 Cd 0.358145(11) 0.370581(12) 0.062763(13) 0.05347(10) Uani 1 1 d . . . O13 O 0.32035(14) 0.37225(13) -0.29190(12) 0.0656(11) Uani 1 1 d . . . O1 O 0.52584(10) 0.45824(10) 0.72709(13) 0.0487(7) Uani 1 1 d . . . O7 O 0.30578(12) 0.32238(13) 0.04541(12) 0.0593(9) Uani 1 1 d . . . O6 O 0.33309(11) 0.37127(13) 0.14498(13) 0.0583(9) Uani 1 1 d . . . O3 O 0.43907(10) 0.46175(13) 0.67499(14) 0.0584(9) Uani 1 1 d . . . O2 O 0.53781(12) 0.43874(10) 0.65005(12) 0.0531(8) Uani 1 1 d . . . O4 O 0.45709(11) 0.47395(12) 0.59804(13) 0.0564(9) Uani 1 1 d . . . O14 O 0.28846(14) 0.34340(13) -0.35362(13) 0.0666(11) Uani 1 1 d . . . O5 O 0.38810(13) 0.40744(14) 0.13107(13) 0.0686(11) Uani 1 1 d . . . O12 O 0.23878(14) 0.28988(13) -0.20591(13) 0.0685(11) Uani 1 1 d . . . O11 O 0.28900(13) 0.33299(13) -0.18943(13) 0.0636(10) Uani 1 1 d . . . O8 O 0.34116(14) 0.34693(16) -0.01653(15) 0.0755(13) Uani 1 1 d . . . O10 O 0.42713(13) 0.36371(17) 0.03440(16) 0.0749(12) Uani 1 1 d . . . O9 O 0.40061(11) 0.31608(15) 0.08173(15) 0.0668(10) Uani 1 1 d . . . C1 C 0.54226(15) 0.43433(16) 0.69558(18) 0.0501(10) Uani 1 1 d . . . C26 C 0.31499(18) 0.36828(19) -0.3382(2) 0.0625(14) Uani 1 1 d . . . N3 N 0.31667(18) 0.3657(2) 0.33032(15) 0.084(2) Uani 1 1 d D . . H3 H 0.2992 0.3514 0.3142 0.101 Uiso 1 1 calc R . . O15 O 0.22783(16) 0.37915(14) -0.26260(18) 0.0788(12) Uani 1 1 d . . . N12 N 0.2899(2) 0.3343(2) 0.39670(18) 0.098(2) Uani 1 1 d . . . C15 C 0.36243(15) 0.39288(17) 0.15959(19) 0.0551(11) Uani 1 1 d . . . N1 N 0.3559(2) 0.4047(2) 0.48914(17) 0.110(3) Uani 1 1 d . . . H1 H 0.3692 0.4228 0.4728 0.132 Uiso 1 1 calc R . . C16 C 0.31221(16) 0.32524(18) -0.0006(2) 0.0586(12) Uani 1 1 d . . . C9 C 0.34386(19) 0.3889(2) 0.3000(2) 0.0687(17) Uani 1 1 d D . . N2 N 0.3369(2) 0.3876(2) 0.41032(16) 0.085(2) Uani 1 1 d . . . C17 C 0.28475(19) 0.3055(2) -0.0367(2) 0.0633(15) Uani 1 1 d . . . C2 C 0.43438(17) 0.45761(15) 0.62919(17) 0.0497(10) Uani 1 1 d . . . C4 C 0.39172(18) 0.4294(2) 0.55859(19) 0.0665(16) Uani 1 1 d . . . H4 H 0.4090 0.4423 0.5361 0.080 Uiso 1 1 calc R . . C23 C 0.26300(19) 0.30604(19) -0.1756(2) 0.0646(14) Uani 1 1 d . . . O16 O 0.19768(18) 0.33071(15) -0.30334(17) 0.0826(13) Uani 1 1 d . . . C14 C 0.3736(2) 0.4138(2) 0.3180(2) 0.0652(15) Uani 1 1 d . . . H14 H 0.3762 0.4182 0.3523 0.078 Uiso 1 1 calc R . . N13 N 0.3084(2) 0.3530(2) 0.47998(17) 0.088(2) Uani 1 1 d . . . C32 C 0.42964(19) 0.3304(2) 0.0559(2) 0.0729(16) Uani 1 1 d . . . C13 C 0.40025(17) 0.43283(17) 0.2841(2) 0.0562(12) Uani 1 1 d . . . C21 C 0.25994(19) 0.29756(19) -0.1212(2) 0.0636(14) Uani 1 1 d . . . C5 C 0.3595(2) 0.4066(2) 0.54109(19) 0.0729(18) Uani 1 1 d . . . C12 C 0.39610(16) 0.42648(16) 0.23326(18) 0.0537(11) Uani 1 1 d . . . H12 H 0.4140 0.4387 0.2110 0.064 Uiso 1 1 calc R . . C3 C 0.39864(17) 0.43326(18) 0.61146(19) 0.0579(13) Uani 1 1 d . . . C28 C 0.3338(2) 0.3863(2) -0.4254(2) 0.0727(19) Uani 1 1 d . . . C24 C 0.1961(2) 0.3654(2) -0.2830(3) 0.0819(19) Uani 1 1 d . . . C11 C 0.36491(17) 0.40156(17) 0.21533(18) 0.0594(14) Uani 1 1 d . . . C27 C 0.34067(16) 0.39046(17) -0.37351(18) 0.0539(12) Uani 1 1 d . . . C18 C 0.2550(2) 0.2792(2) -0.0200(2) 0.079(2) Uani 1 1 d . . . H18 H 0.2532 0.2734 0.0140 0.095 Uiso 1 1 calc R . . C8 C 0.3144(3) 0.3630(3) 0.3834(2) 0.089(3) Uani 1 1 d D . . C22 C 0.28751(17) 0.3149(2) -0.0863(2) 0.0618(14) Uani 1 1 d . . . H22 H 0.3075 0.3327 -0.0974 0.074 Uiso 1 1 calc R . . C10 C 0.33917(18) 0.38314(19) 0.24890(18) 0.0610(14) Uani 1 1 d . . . H10 H 0.3184 0.3666 0.2372 0.073 Uiso 1 1 calc R . . C6 C 0.3337(3) 0.3776(3) 0.4599(2) 0.087(2) Uani 1 1 d . . . C20 C 0.2310(2) 0.2698(2) -0.10436(19) 0.0744(19) Uani 1 1 d . . . H20 H 0.2139 0.2570 -0.1272 0.089 Uiso 1 1 calc R . . C19 C 0.2275(3) 0.2612(2) -0.0533(2) 0.085(2) Uani 1 1 d . . . C25 C 0.1581(2) 0.3900(2) -0.2822(3) 0.0751(16) Uani 1 1 d . . . C33 C 0.4679(2) 0.3063(3) 0.0537(3) 0.083(2) Uani 1 1 d . . . C37 C 0.4989(2) 0.3183(3) 0.0209(2) 0.091(2) Uani 1 1 d . . . H37 H 0.4960 0.3415 0.0016 0.109 Uiso 1 1 calc R . . O17 O 0.32643(18) 0.27940(14) -0.2650(2) 0.0891(15) Uani 1 1 d . . . O18 O 0.27515(18) 0.25121(14) -0.3059(2) 0.0831(13) Uani 1 1 d . . . C60 C 0.2884(3) 0.3295(3) 0.4466(2) 0.092(3) Uani 1 1 d . . . N5 N 0.1989(2) 0.2359(3) -0.03215(18) 0.118(3) Uani 1 1 d . . . H5 H 0.1992 0.2355 0.0001 0.142 Uiso 1 1 calc R . . C35 C 0.37348(17) 0.41471(18) 0.64345(17) 0.0558(12) Uani 1 1 d . . . H35 H 0.3776 0.4178 0.6777 0.067 Uiso 1 1 calc R . . O19 O 0.3444(4) 0.4323(2) 0.0307(3) 0.165(4) Uani 1 1 d . . . N6 N 0.52006(19) 0.2188(3) 0.1150(3) 0.112(3) Uani 1 1 d . . . H6 H 0.5452 0.2118 0.1158 0.135 Uiso 1 1 calc R . . N8 N 0.39346(16) 0.1843(3) 0.1711(3) 0.117(3) Uani 1 1 d . . . H8 H 0.3858 0.2022 0.1497 0.141 Uiso 1 1 calc R . . N14 N 0.1267(3) 0.4931(2) -0.2439(4) 0.122(3) Uani 1 1 d . . . H14A H 0.1099 0.5096 -0.2577 0.147 Uiso 1 1 calc R . . C40 C 0.5399(2) 0.2630(3) 0.0483(3) 0.091(2) Uani 1 1 d . . . H40 H 0.5645 0.2492 0.0467 0.110 Uiso 1 1 calc R . . C51 C 0.1254(3) 0.4534(2) -0.2609(4) 0.094(2) Uani 1 1 d . . . C42 C 0.4348(2) 0.1777(4) 0.1742(4) 0.113(3) Uani 1 1 d . . . N7 N 0.45588(19) 0.2017(3) 0.1414(3) 0.103(2) Uani 1 1 d . . . C41 C 0.4950(2) 0.1983(3) 0.1458(4) 0.095(2) Uani 1 1 d . . . C43 C 0.1596(2) 0.4294(2) -0.2596(3) 0.085(2) Uani 1 1 d . . . H43 H 0.1832 0.4385 -0.2442 0.102 Uiso 1 1 calc R . . C38 C 0.47371(19) 0.2731(2) 0.0828(3) 0.0767(17) Uani 1 1 d . . . H38 H 0.4528 0.2652 0.1040 0.092 Uiso 1 1 calc R . . C39 C 0.5103(2) 0.2497(3) 0.0826(3) 0.089(2) Uani 1 1 d . . . N10 N 0.51452(16) 0.1714(2) 0.1770(3) 0.103(2) Uani 1 1 d . . . C46 C 0.3665(2) 0.1337(3) 0.2292(4) 0.113(3) Uani 1 1 d . . . H46 H 0.3915 0.1208 0.2327 0.136 Uiso 1 1 calc R . . C48 C 0.3295(3) 0.2093(2) -0.2800(3) 0.0833(19) Uani 1 1 d . . . N11 N 0.4496(2) 0.1519(2) 0.2062(3) 0.104(2) Uani 1 1 d . . . C44 C 0.3242(2) 0.1842(3) 0.1925(3) 0.094(2) Uani 1 1 d . . . H44 H 0.3214 0.2057 0.1703 0.113 Uiso 1 1 calc R . . C47 C 0.3083(3) 0.25005(18) -0.2863(3) 0.082(2) Uani 1 1 d . . . C49 C 0.3625(3) 0.2040(2) -0.2508(3) 0.091(2) Uani 1 1 d . . . H49 H 0.3737 0.2264 -0.2347 0.109 Uiso 1 1 calc R . . C50 C 0.1229(3) 0.3766(2) -0.3030(3) 0.089(2) Uani 1 1 d . . . H50 H 0.1222 0.3510 -0.3177 0.107 Uiso 1 1 calc R . . C45 C 0.3623(2) 0.1653(3) 0.1988(4) 0.106(3) Uani 1 1 d . . . C61 C 0.5340(2) 0.2954(4) 0.0173(2) 0.099(3) Uani 1 1 d . . . C62 C 0.0887(3) 0.3996(2) -0.3028(3) 0.091(2) Uani 1 1 d . . . Cd4 Cd -0.01994(2) 0.34911(4) -0.35313(6) 0.1843(6) Uani 1 1 d . . . O20 O 0.0472(3) 0.3509(3) -0.3384(6) 0.203(6) Uani 1 1 d . . . O22 O -0.0489(5) 0.3840(6) -0.4287(4) 0.250(8) Uani 1 1 d . . . C63 C 0.0492(3) 0.3849(3) -0.3232(5) 0.110(3) Uani 1 1 d . . . O21 O 0.0201(2) 0.4039(3) -0.3252(6) 0.215(7) Uani 1 1 d . . . O23 O -0.0662(2) 0.3732(2) -0.2958(4) 0.137(3) Uani 1 1 d . . . C64 C 0.0895(3) 0.4395(2) -0.2814(4) 0.103(3) Uani 1 1 d . . . H64 H 0.0663 0.4557 -0.2813 0.124 Uiso 1 1 calc R . . O24 O -0.0743(3) 0.3098(2) -0.3210(4) 0.145(3) Uani 1 1 d . . . C65 C 0.4904(2) 0.1519(3) 0.2070(4) 0.104(3) Uani 1 1 d . . . C66 C 0.3798(3) 0.1670(3) -0.2443(5) 0.112(3) Uani 1 1 d . . . O25 O -0.0078(4) 0.2859(5) -0.3936(8) 0.317(12) Uani 1 1 d . . . C67 C -0.0856(3) 0.3394(3) -0.2950(5) 0.123(4) Uani 1 1 d . . . O100 O 0.2789(3) 0.4096(2) 0.0358(3) 0.137(3) Uani 1 1 d . . . C100 C 0.3069(5) 0.4332(3) 0.0193(4) 0.116(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cd1 0.03539(17) 0.03561(17) 0.03537(17) 0.000 0.000 0.00257(15) Cd3 0.0788(2) 0.05252(18) 0.04050(15) 0.00036(14) 0.00334(16) -0.02400(17) Cd2 0.05278(17) 0.0659(2) 0.04174(16) 0.01013(15) -0.00588(13) -0.02130(15) O13 0.088(3) 0.070(2) 0.0391(16) 0.0053(16) 0.0032(17) -0.036(2) O1 0.0537(17) 0.0448(15) 0.0475(17) 0.0030(14) 0.0012(14) 0.0106(13) O7 0.060(2) 0.081(2) 0.0370(16) 0.0077(16) -0.0079(14) -0.0340(18) O6 0.0532(18) 0.079(2) 0.0431(16) 0.0035(17) -0.0043(14) -0.0312(18) O3 0.0427(17) 0.076(2) 0.057(2) -0.0101(18) 0.0019(15) -0.0246(16) O2 0.071(2) 0.0451(16) 0.0428(16) 0.0004(13) 0.0071(15) 0.0255(15) O4 0.0533(18) 0.070(2) 0.0462(17) -0.0057(16) -0.0004(15) -0.0278(17) O14 0.090(3) 0.069(2) 0.0404(16) 0.0087(16) 0.0049(18) -0.033(2) O5 0.074(2) 0.089(3) 0.0423(17) -0.0012(18) -0.0073(17) -0.050(2) O12 0.088(3) 0.077(2) 0.0407(16) 0.0028(17) -0.0068(18) -0.042(2) O11 0.073(2) 0.075(2) 0.0430(17) 0.0050(17) 0.0003(16) -0.030(2) O8 0.073(2) 0.107(3) 0.0466(19) -0.006(2) -0.0042(18) -0.039(3) O10 0.058(2) 0.105(4) 0.061(2) 0.010(2) 0.0002(18) -0.020(2) O9 0.0480(18) 0.088(3) 0.064(2) 0.013(2) 0.0108(17) -0.0020(18) C1 0.043(2) 0.060(3) 0.048(2) 0.000(2) -0.0032(19) 0.012(2) C26 0.067(3) 0.075(3) 0.045(2) 0.005(2) -0.001(2) -0.028(3) N3 0.097(4) 0.124(5) 0.0324(19) 0.003(2) -0.004(2) -0.073(4) O15 0.087(3) 0.068(2) 0.082(3) -0.009(2) -0.016(2) -0.006(2) N12 0.115(5) 0.133(5) 0.045(2) 0.009(3) -0.013(3) -0.087(5) C15 0.049(2) 0.071(3) 0.045(2) 0.007(2) -0.005(2) -0.019(2) N1 0.134(5) 0.158(6) 0.039(2) 0.002(3) -0.006(3) -0.116(6) C16 0.060(3) 0.074(3) 0.042(2) 0.003(2) -0.006(2) -0.021(2) C9 0.065(3) 0.090(4) 0.051(3) 0.011(3) -0.009(2) -0.043(3) N2 0.102(4) 0.124(5) 0.0297(19) 0.003(2) 0.001(2) -0.067(4) C17 0.066(3) 0.083(4) 0.041(2) 0.006(2) -0.010(2) -0.039(3) C2 0.065(3) 0.045(2) 0.039(2) -0.0081(18) 0.006(2) -0.007(2) C4 0.070(3) 0.089(4) 0.040(2) -0.002(3) 0.003(2) -0.051(3) C23 0.066(3) 0.067(3) 0.061(3) 0.002(3) 0.005(3) -0.029(3) O16 0.108(4) 0.072(3) 0.068(2) -0.008(2) -0.005(2) -0.005(2) C14 0.072(3) 0.080(4) 0.044(2) 0.003(2) 0.000(2) -0.034(3) N13 0.104(4) 0.119(5) 0.040(2) -0.004(3) -0.010(2) -0.069(4) C32 0.060(3) 0.099(5) 0.060(3) 0.002(3) 0.005(3) -0.013(3) C13 0.060(3) 0.059(3) 0.050(3) 0.010(2) -0.003(2) -0.024(2) C21 0.072(3) 0.072(3) 0.047(3) 0.006(2) -0.005(2) -0.033(3) C5 0.083(4) 0.097(4) 0.038(2) 0.004(3) 0.001(2) -0.051(4) C12 0.057(3) 0.057(3) 0.047(2) 0.005(2) -0.003(2) -0.025(2) C3 0.056(3) 0.071(3) 0.047(2) -0.003(2) -0.004(2) -0.027(2) C28 0.080(4) 0.093(4) 0.045(3) 0.011(3) 0.006(3) -0.054(4) C24 0.094(5) 0.066(4) 0.086(4) 0.000(3) -0.010(4) -0.027(3) C11 0.067(3) 0.071(3) 0.041(2) 0.012(2) -0.013(2) -0.039(3) C27 0.055(3) 0.069(3) 0.038(2) -0.001(2) -0.003(2) -0.025(2) C18 0.089(4) 0.109(5) 0.039(2) 0.009(3) -0.017(3) -0.063(4) C8 0.109(5) 0.110(5) 0.047(3) -0.004(3) -0.005(3) -0.071(5) C22 0.057(3) 0.080(4) 0.048(2) -0.006(3) 0.002(2) -0.030(3) C10 0.068(3) 0.081(4) 0.034(2) 0.004(2) -0.006(2) -0.035(3) C6 0.103(5) 0.108(5) 0.051(3) 0.017(3) -0.016(3) -0.058(5) C20 0.100(5) 0.087(4) 0.036(2) -0.002(2) -0.007(3) -0.058(4) C19 0.110(5) 0.106(5) 0.038(2) 0.006(3) -0.005(3) -0.067(5) C25 0.083(4) 0.070(4) 0.072(4) 0.002(3) -0.013(3) -0.011(3) C33 0.055(3) 0.129(6) 0.065(3) 0.002(4) 0.009(3) 0.007(3) C37 0.067(4) 0.150(7) 0.056(3) 0.016(4) 0.005(3) -0.007(4) O17 0.101(4) 0.057(2) 0.110(4) -0.006(2) -0.003(3) -0.014(2) O18 0.093(3) 0.062(2) 0.094(3) 0.000(2) -0.014(3) -0.016(2) C60 0.109(5) 0.115(6) 0.053(3) 0.017(3) -0.011(3) -0.075(5) N5 0.155(6) 0.163(7) 0.037(2) 0.008(3) -0.012(3) -0.131(6) C35 0.059(3) 0.076(3) 0.033(2) 0.002(2) -0.003(2) -0.026(3) O19 0.269(12) 0.071(4) 0.154(7) 0.038(4) -0.128(8) -0.030(5) N6 0.050(3) 0.136(6) 0.150(7) 0.036(6) 0.020(4) 0.010(3) N8 0.039(2) 0.165(7) 0.148(6) 0.075(6) -0.001(3) -0.006(3) N14 0.105(5) 0.067(4) 0.195(9) 0.017(5) -0.056(6) 0.002(3) C40 0.049(3) 0.142(7) 0.083(4) 0.019(5) 0.011(3) 0.007(4) C51 0.086(5) 0.068(4) 0.127(7) 0.004(4) -0.024(5) -0.011(3) C42 0.050(3) 0.143(8) 0.146(8) 0.055(7) 0.023(4) 0.012(4) N7 0.058(3) 0.132(6) 0.120(5) 0.027(5) -0.002(3) -0.013(3) C41 0.051(3) 0.118(6) 0.118(6) 0.029(5) 0.019(4) 0.014(4) C43 0.071(4) 0.072(4) 0.112(6) 0.004(4) -0.009(4) -0.010(3) C38 0.052(3) 0.100(5) 0.078(4) 0.010(4) 0.006(3) -0.008(3) C39 0.054(3) 0.138(7) 0.076(4) 0.010(4) 0.014(3) -0.001(4) N10 0.038(2) 0.130(6) 0.140(6) 0.053(5) -0.001(3) 0.006(3) C46 0.049(3) 0.133(7) 0.157(9) 0.025(7) -0.007(4) -0.014(4) C48 0.116(6) 0.057(3) 0.076(4) -0.005(3) -0.008(4) -0.005(3) N11 0.063(3) 0.104(5) 0.147(7) 0.032(5) 0.015(4) 0.003(3) C44 0.050(3) 0.135(7) 0.096(5) 0.020(5) 0.000(3) -0.018(4) C47 0.118(6) 0.044(3) 0.085(4) -0.013(3) 0.037(5) -0.014(3) C49 0.110(6) 0.050(3) 0.112(6) -0.007(3) -0.007(5) -0.004(3) C50 0.086(5) 0.074(4) 0.108(6) -0.001(4) -0.010(4) -0.009(4) C45 0.049(3) 0.135(7) 0.133(7) 0.059(6) 0.001(4) -0.007(4) C61 0.051(3) 0.190(10) 0.054(3) 0.011(5) 0.010(3) 0.012(4) C62 0.085(5) 0.078(4) 0.111(6) -0.005(4) -0.018(4) -0.016(4) Cd4 0.0812(4) 0.2005(10) 0.2710(14) -0.1370(11) 0.0571(6) -0.0463(5) O20 0.121(6) 0.144(8) 0.346(17) -0.072(10) -0.085(9) 0.000(5) O22 0.254(15) 0.39(2) 0.111(6) -0.055(10) 0.021(8) -0.052(15) C63 0.094(6) 0.094(6) 0.141(8) -0.020(6) -0.001(6) -0.018(5) O21 0.071(4) 0.146(7) 0.429(19) -0.119(10) -0.058(7) 0.011(4) O23 0.101(4) 0.105(5) 0.206(8) -0.032(5) 0.056(5) 0.004(4) C64 0.107(6) 0.068(4) 0.134(7) -0.005(5) -0.032(6) -0.008(4) O24 0.126(6) 0.103(5) 0.207(9) -0.037(5) 0.053(6) -0.010(4) C65 0.059(4) 0.107(6) 0.146(8) 0.047(6) -0.002(4) 0.000(4) C66 0.095(6) 0.082(5) 0.159(9) -0.029(6) -0.031(6) -0.004(4) O25 0.129(8) 0.324(19) 0.50(3) -0.26(2) 0.048(13) -0.034(10) C67 0.084(5) 0.088(6) 0.197(12) -0.038(7) 0.034(7) -0.005(4) O100 0.234(10) 0.074(3) 0.104(4) 0.039(3) 0.001(5) -0.010(5) C100 0.192(12) 0.067(5) 0.090(5) 0.001(4) -0.021(7) 0.005(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cd1 O4 2.364(3) 4_665 ? Cd1 O4 2.364(3) . ? Cd1 O1 2.389(3) . ? Cd1 O1 2.389(3) 4_665 ? Cd1 O2 2.392(3) 4_665 ? Cd1 O2 2.392(3) . ? Cd1 O3 2.400(3) 4_665 ? Cd1 O3 2.400(3) . ? Cd1 C2 2.714(5) . ? Cd1 C2 2.714(5) 4_665 ? Cd1 C1 2.732(5) 4_665 ? Cd1 C1 2.732(5) . ? Cd3 O14 2.291(3) . ? Cd3 O12 2.343(4) . ? Cd3 O15 2.363(5) . ? Cd3 O17 2.398(6) . ? Cd3 O18 2.421(5) . ? Cd3 O16 2.419(6) . ? Cd3 O13 2.482(4) . ? Cd3 O11 2.483(4) . ? Cd3 C47 2.698(7) . ? Cd3 C26 2.766(5) . ? Cd2 O19 2.254(6) . ? Cd2 O8 2.324(4) . ? Cd2 O9 2.334(4) . ? Cd2 O6 2.345(3) . ? Cd2 O10 2.408(4) . ? Cd2 O7 2.392(3) . ? Cd2 O5 2.404(3) . ? Cd2 C15 2.691(5) . ? Cd2 C16 2.719(5) . ? Cd2 C32 2.710(7) . ? O13 C26 1.256(6) . ? O1 C1 1.273(6) . ? O7 C16 1.251(7) . ? O6 C15 1.263(6) . ? O3 C2 1.240(6) . ? O2 C1 1.233(6) . ? O4 C2 1.242(6) . ? O14 C26 1.268(7) . ? O5 C15 1.235(6) . ? O12 C23 1.256(7) . ? O11 C23 1.289(7) . ? O8 C16 1.266(7) . ? O10 C32 1.243(9) . ? O9 C32 1.270(7) . ? C1 C13 1.493(7) 7_656 ? C26 C27 1.463(7) . ? N3 C8 1.421(6) . ? N3 C9 1.428(6) . ? N3 H3 0.8600 . ? O15 C24 1.264(8) . ? N12 C8 1.294(8) . ? N12 C60 1.342(8) . ? C15 C11 1.517(7) . ? N1 C6 1.394(8) . ? N1 C5 1.393(7) . ? N1 H1 0.8600 . ? C16 C17 1.473(7) . ? C9 C10 1.387(7) . ? C9 C14 1.365(8) . ? N2 C8 1.315(8) . ? N2 C6 1.369(7) . ? C17 C22 1.364(7) . ? C17 C18 1.383(7) . ? C2 C3 1.502(7) . ? C4 C5 1.382(7) . ? C4 C3 1.435(7) . ? C4 H4 0.9300 . ? C23 C21 1.481(8) . ? O16 C24 1.268(9) . ? C14 C13 1.409(7) . ? C14 H14 0.9300 . ? N13 C6 1.281(8) . ? N13 C60 1.353(8) . ? C32 C33 1.491(10) . ? C13 C12 1.381(7) . ? C13 C1 1.493(7) 2_566 ? C21 C20 1.398(8) . ? C21 C22 1.422(7) . ? C5 C28 1.402(7) 1_556 ? C12 C11 1.401(6) . ? C12 H12 0.9300 . ? C3 C35 1.338(7) . ? C28 C5 1.402(7) 1_554 ? C28 C27 1.410(7) . ? C24 C25 1.491(11) . ? C11 C10 1.375(7) . ? C27 C35 1.419(7) 1_554 ? C18 C19 1.403(8) . ? C18 H18 0.9300 . ? C22 H22 0.9300 . ? C10 H10 0.9300 . ? C20 C19 1.396(7) . ? C20 H20 0.9300 . ? C19 N5 1.379(8) . ? C25 C50 1.362(11) . ? C25 C43 1.431(10) . ? C33 C38 1.356(11) . ? C33 C37 1.401(10) . ? C37 C61 1.381(12) . ? C37 H37 0.9300 . ? O17 C47 1.272(9) . ? O18 C47 1.213(10) . ? C60 N5 1.356(7) 6 ? N5 C60 1.356(7) 6_554 ? N5 H5 0.8600 . ? C35 C27 1.419(7) 1_556 ? C35 H35 0.9300 . ? O19 C100 1.271(16) . ? N6 C41 1.348(10) . ? N6 C39 1.373(11) . ? N6 H6 0.8600 . ? N8 C42 1.383(9) . ? N8 C45 1.412(10) . ? N8 H8 0.8600 . ? N14 C51 1.385(11) . ? N14 C65 1.401(11) 2_565 ? N14 H14A 0.8600 . ? C40 C61 1.365(13) . ? C40 C39 1.409(10) . ? C40 H40 0.9300 . ? C51 C43 1.378(11) . ? C51 C64 1.383(12) . ? C42 N11 1.299(12) . ? C42 N7 1.370(11) . ? N7 C41 1.301(9) . ? C41 N10 1.375(10) . ? C43 H43 0.9300 . ? C38 C39 1.433(11) . ? C38 H38 0.9300 . ? N10 C65 1.297(10) . ? C46 C45 1.330(13) . ? C46 C66 1.387(12) 6 ? C46 H46 0.9300 . ? C48 C49 1.348(12) . ? C48 C44 1.400(10) 6_554 ? C48 C47 1.525(11) . ? N11 C65 1.345(10) . ? C44 C48 1.400(10) 6 ? C44 C45 1.411(11) . ? C44 H44 0.9300 . ? C49 C66 1.358(12) . ? C49 H49 0.9300 . ? C50 C62 1.358(12) . ? C50 H50 0.9300 . ? C61 C100 1.509(12) 7_655 ? C62 C64 1.437(11) . ? C62 C63 1.493(12) . ? Cd4 O20 2.250(9) . ? Cd4 O23 2.301(7) . ? Cd4 O21 2.357(8) . ? Cd4 O24 2.372(8) . ? Cd4 O25 2.380(13) . ? Cd4 O22 2.512(15) . ? Cd4 C67 2.682(10) . ? Cd4 C63 2.686(10) . ? O20 C63 1.193(13) . ? C63 O21 1.145(13) . ? O23 C67 1.284(12) . ? C64 H64 0.9300 . ? O24 C67 1.255(12) . ? C65 N14 1.401(11) 7_655 ? C66 C46 1.387(12) 6_554 ? C66 C67 1.564(14) 3_554 ? C67 C66 1.564(14) 3_454 ? O100 C100 1.284(15) . ? C100 C61 1.509(12) 2_565 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O4 Cd1 O4 88.87(17) 4_665 . ? O4 Cd1 O1 121.41(13) 4_665 . ? O4 Cd1 O1 121.94(13) . . ? O4 Cd1 O1 121.94(13) 4_665 4_665 ? O4 Cd1 O1 121.41(13) . 4_665 ? O1 Cd1 O1 85.31(16) . 4_665 ? O4 Cd1 O2 85.16(14) 4_665 4_665 ? O4 Cd1 O2 84.58(14) . 4_665 ? O1 Cd1 O2 139.85(11) . 4_665 ? O1 Cd1 O2 54.54(11) 4_665 4_665 ? O4 Cd1 O2 84.58(14) 4_665 . ? O4 Cd1 O2 85.16(14) . . ? O1 Cd1 O2 54.54(11) . . ? O1 Cd1 O2 139.85(11) 4_665 . ? O2 Cd1 O2 165.61(16) 4_665 . ? O4 Cd1 O3 54.35(12) 4_665 4_665 ? O4 Cd1 O3 143.21(12) . 4_665 ? O1 Cd1 O3 83.81(13) . 4_665 ? O1 Cd1 O3 83.30(13) 4_665 4_665 ? O2 Cd1 O3 90.66(14) 4_665 4_665 ? O2 Cd1 O3 91.53(15) . 4_665 ? O4 Cd1 O3 143.21(12) 4_665 . ? O4 Cd1 O3 54.35(12) . . ? O1 Cd1 O3 83.30(13) . . ? O1 Cd1 O3 83.81(13) 4_665 . ? O2 Cd1 O3 91.53(15) 4_665 . ? O2 Cd1 O3 90.66(14) . . ? O3 Cd1 O3 162.44(18) 4_665 . ? O4 Cd1 C2 116.02(13) 4_665 . ? O4 Cd1 C2 27.20(13) . . ? O1 Cd1 C2 102.68(14) . . ? O1 Cd1 C2 104.16(13) 4_665 . ? O2 Cd1 C2 88.85(15) 4_665 . ? O2 Cd1 C2 86.62(15) . . ? O3 Cd1 C2 170.36(13) 4_665 . ? O3 Cd1 C2 27.18(14) . . ? O4 Cd1 C2 27.20(13) 4_665 4_665 ? O4 Cd1 C2 116.02(13) . 4_665 ? O1 Cd1 C2 104.16(13) . 4_665 ? O1 Cd1 C2 102.68(14) 4_665 4_665 ? O2 Cd1 C2 86.62(15) 4_665 4_665 ? O2 Cd1 C2 88.85(15) . 4_665 ? O3 Cd1 C2 27.18(14) 4_665 4_665 ? O3 Cd1 C2 170.36(13) . 4_665 ? C2 Cd1 C2 143.2(2) . 4_665 ? O4 Cd1 C1 104.87(15) 4_665 4_665 ? O4 Cd1 C1 102.83(15) . 4_665 ? O1 Cd1 C1 113.06(13) . 4_665 ? O1 Cd1 C1 27.77(13) 4_665 4_665 ? O2 Cd1 C1 26.80(13) 4_665 4_665 ? O2 Cd1 C1 167.56(13) . 4_665 ? O3 Cd1 C1 87.66(16) 4_665 4_665 ? O3 Cd1 C1 86.47(16) . 4_665 ? C2 Cd1 C1 96.16(15) . 4_665 ? C2 Cd1 C1 95.98(16) 4_665 4_665 ? O4 Cd1 C1 102.83(15) 4_665 . ? O4 Cd1 C1 104.87(15) . . ? O1 Cd1 C1 27.77(13) . . ? O1 Cd1 C1 113.06(13) 4_665 . ? O2 Cd1 C1 167.56(13) 4_665 . ? O2 Cd1 C1 26.80(13) . . ? O3 Cd1 C1 86.47(15) 4_665 . ? O3 Cd1 C1 87.66(16) . . ? C2 Cd1 C1 95.98(16) . . ? C2 Cd1 C1 96.16(15) 4_665 . ? C1 Cd1 C1 140.8(2) 4_665 . ? O14 Cd3 O12 171.00(13) . . ? O14 Cd3 O15 92.42(17) . . ? O12 Cd3 O15 90.04(18) . . ? O14 Cd3 O17 93.25(19) . . ? O12 Cd3 O17 88.54(19) . . ? O15 Cd3 O17 152.50(17) . . ? O14 Cd3 O18 89.69(17) . . ? O12 Cd3 O18 84.12(17) . . ? O15 Cd3 O18 152.14(18) . . ? O17 Cd3 O18 54.79(18) . . ? O14 Cd3 O16 89.14(17) . . ? O12 Cd3 O16 85.29(17) . . ? O15 Cd3 O16 54.03(16) . . ? O17 Cd3 O16 152.88(17) . . ? O18 Cd3 O16 98.26(18) . . ? O14 Cd3 O13 54.00(12) . . ? O12 Cd3 O13 134.99(12) . . ? O15 Cd3 O13 81.29(17) . . ? O17 Cd3 O13 80.42(16) . . ? O18 Cd3 O13 121.40(18) . . ? O16 Cd3 O13 121.71(16) . . ? O14 Cd3 O11 134.10(13) . . ? O12 Cd3 O11 54.84(12) . . ? O15 Cd3 O11 82.41(16) . . ? O17 Cd3 O11 74.39(18) . . ? O18 Cd3 O11 115.22(17) . . ? O16 Cd3 O11 121.63(15) . . ? O13 Cd3 O11 80.20(11) . . ? O14 Cd3 C47 92.78(19) . . ? O12 Cd3 C47 84.64(19) . . ? O15 Cd3 C47 174.66(19) . . ? O17 Cd3 C47 28.1(2) . . ? O18 Cd3 C47 26.7(2) . . ? O16 Cd3 C47 124.8(2) . . ? O13 Cd3 C47 102.8(2) . . ? O11 Cd3 C47 94.8(2) . . ? O14 Cd3 C26 27.00(15) . . ? O12 Cd3 C26 161.98(14) . . ? O15 Cd3 C26 86.61(19) . . ? O17 Cd3 C26 86.34(19) . . ? O18 Cd3 C26 106.72(19) . . ? O16 Cd3 C26 106.75(17) . . ? O13 Cd3 C26 27.00(14) . . ? O11 Cd3 C26 107.15(14) . . ? C47 Cd3 C26 98.6(2) . . ? O19 Cd2 O8 84.7(2) . . ? O19 Cd2 O9 154.0(3) . . ? O8 Cd2 O9 94.81(17) . . ? O19 Cd2 O6 106.0(3) . . ? O8 Cd2 O6 140.42(13) . . ? O9 Cd2 O6 90.90(14) . . ? O19 Cd2 O10 99.0(4) . . ? O8 Cd2 O10 84.81(15) . . ? O9 Cd2 O10 55.18(15) . . ? O6 Cd2 O10 128.90(14) . . ? O19 Cd2 O7 112.4(3) . . ? O8 Cd2 O7 55.03(13) . . ? O9 Cd2 O7 87.91(15) . . ? O6 Cd2 O7 86.19(12) . . ? O10 Cd2 O7 123.94(17) . . ? O19 Cd2 O5 85.1(2) . . ? O8 Cd2 O5 163.64(14) . . ? O9 Cd2 O5 88.75(17) . . ? O6 Cd2 O5 55.23(12) . . ? O10 Cd2 O5 84.15(16) . . ? O7 Cd2 O5 141.21(12) . . ? O19 Cd2 C15 97.4(3) . . ? O8 Cd2 C15 168.26(15) . . ? O9 Cd2 C15 88.30(16) . . ? O6 Cd2 C15 27.98(13) . . ? O10 Cd2 C15 106.15(15) . . ? O7 Cd2 C15 113.92(13) . . ? O5 Cd2 C15 27.33(14) . . ? O19 Cd2 C16 98.5(2) . . ? O8 Cd2 C16 27.68(16) . . ? O9 Cd2 C16 92.64(17) . . ? O6 Cd2 C16 113.07(14) . . ? O10 Cd2 C16 106.18(17) . . ? O7 Cd2 C16 27.39(14) . . ? O5 Cd2 C16 168.26(15) . . ? C15 Cd2 C16 141.02(15) . . ? O19 Cd2 C32 126.3(4) . . ? O8 Cd2 C32 89.10(19) . . ? O9 Cd2 C32 27.90(17) . . ? O6 Cd2 C32 111.95(17) . . ? O10 Cd2 C32 27.30(18) . . ? O7 Cd2 C32 106.85(19) . . ? O5 Cd2 C32 86.61(19) . . ? C15 Cd2 C32 98.76(18) . . ? C16 Cd2 C32 100.01(19) . . ? C26 O13 Cd3 89.2(3) . . ? C1 O1 Cd1 91.3(3) . . ? C16 O7 Cd2 91.0(3) . . ? C15 O6 Cd2 91.4(3) . . ? C2 O3 Cd1 90.7(3) . . ? C1 O2 Cd1 92.2(3) . . ? C2 O4 Cd1 92.3(3) . . ? C26 O14 Cd3 97.9(3) . . ? C15 O5 Cd2 89.4(3) . . ? C23 O12 Cd3 95.0(3) . . ? C23 O11 Cd3 87.8(3) . . ? C16 O8 Cd2 93.8(3) . . ? C32 O10 Cd2 90.0(4) . . ? C32 O9 Cd2 92.8(4) . . ? O2 C1 O1 121.9(4) . . ? O2 C1 C13 120.8(4) . 7_656 ? O1 C1 C13 117.4(4) . 7_656 ? O2 C1 Cd1 61.0(2) . . ? O1 C1 Cd1 60.9(2) . . ? C13 C1 Cd1 176.4(4) 7_656 . ? O13 C26 O14 118.9(5) . . ? O13 C26 C27 120.1(5) . . ? O14 C26 C27 120.9(5) . . ? O13 C26 Cd3 63.8(3) . . ? O14 C26 Cd3 55.1(2) . . ? C27 C26 Cd3 174.8(4) . . ? C8 N3 C9 129.2(5) . . ? C8 N3 H3 115.4 . . ? C9 N3 H3 115.4 . . ? C24 O15 Cd3 95.2(4) . . ? C8 N12 C60 112.5(5) . . ? O5 C15 O6 123.6(5) . . ? O5 C15 C11 119.6(4) . . ? O6 C15 C11 116.8(4) . . ? O5 C15 Cd2 63.3(3) . . ? O6 C15 Cd2 60.6(3) . . ? C11 C15 Cd2 175.0(4) . . ? C6 N1 C5 129.1(5) . . ? C6 N1 H1 115.5 . . ? C5 N1 H1 115.5 . . ? O7 C16 O8 120.0(5) . . ? O7 C16 C17 120.3(5) . . ? O8 C16 C17 119.6(5) . . ? O7 C16 Cd2 61.6(3) . . ? O8 C16 Cd2 58.5(3) . . ? C17 C16 Cd2 172.7(5) . . ? C10 C9 C14 120.5(5) . . ? C10 C9 N3 114.4(5) . . ? C14 C9 N3 125.0(5) . . ? C8 N2 C6 109.7(5) . . ? C22 C17 C18 120.2(5) . . ? C22 C17 C16 119.6(5) . . ? C18 C17 C16 120.1(5) . . ? O4 C2 O3 122.5(5) . . ? O4 C2 C3 119.6(4) . . ? O3 C2 C3 117.9(4) . . ? O4 C2 Cd1 60.5(3) . . ? O3 C2 Cd1 62.1(3) . . ? C3 C2 Cd1 178.7(4) . . ? C5 C4 C3 120.2(5) . . ? C5 C4 H4 119.9 . . ? C3 C4 H4 119.9 . . ? O12 C23 O11 122.0(5) . . ? O12 C23 C21 120.6(5) . . ? O11 C23 C21 117.2(5) . . ? C24 O16 Cd3 92.4(5) . . ? C9 C14 C13 119.4(5) . . ? C9 C14 H14 120.3 . . ? C13 C14 H14 120.3 . . ? C6 N13 C60 113.9(5) . . ? O10 C32 O9 121.9(7) . . ? O10 C32 C33 120.5(6) . . ? O9 C32 C33 117.6(7) . . ? O10 C32 Cd2 62.7(4) . . ? O9 C32 Cd2 59.3(3) . . ? C33 C32 Cd2 176.9(5) . . ? C12 C13 C14 120.1(5) . . ? C12 C13 C1 121.0(4) . 2_566 ? C14 C13 C1 118.8(5) . 2_566 ? C20 C21 C22 119.3(5) . . ? C20 C21 C23 119.1(5) . . ? C22 C21 C23 121.5(5) . . ? C4 C5 C28 120.5(5) . 1_556 ? C4 C5 N1 115.2(5) . . ? C28 C5 N1 124.2(5) 1_556 . ? C13 C12 C11 119.9(5) . . ? C13 C12 H12 120.1 . . ? C11 C12 H12 120.1 . . ? C35 C3 C4 119.2(4) . . ? C35 C3 C2 121.9(4) . . ? C4 C3 C2 118.8(4) . . ? C5 C28 C27 118.9(5) 1_554 . ? O15 C24 O16 118.3(8) . . ? O15 C24 C25 119.6(6) . . ? O16 C24 C25 122.2(6) . . ? C10 C11 C12 119.3(4) . . ? C10 C11 C15 121.5(4) . . ? C12 C11 C15 119.0(4) . . ? C35 C27 C28 119.3(4) 1_554 . ? C35 C27 C26 121.1(4) 1_554 . ? C28 C27 C26 119.5(4) . . ? C17 C18 C19 121.3(5) . . ? C17 C18 H18 119.4 . . ? C19 C18 H18 119.4 . . ? N12 C8 N2 130.8(5) . . ? N12 C8 N3 110.7(5) . . ? N2 C8 N3 118.4(5) . . ? C17 C22 C21 120.2(5) . . ? C17 C22 H22 119.9 . . ? C21 C22 H22 119.9 . . ? C9 C10 C11 120.8(5) . . ? C9 C10 H10 119.6 . . ? C11 C10 H10 119.6 . . ? N13 C6 N2 127.4(6) . . ? N13 C6 N1 121.0(6) . . ? N2 C6 N1 110.3(5) . . ? C21 C20 C19 120.3(5) . . ? C21 C20 H20 119.9 . . ? C19 C20 H20 119.9 . . ? N5 C19 C18 115.9(5) . . ? N5 C19 C20 125.4(5) . . ? C18 C19 C20 118.7(5) . . ? C50 C25 C43 119.7(7) . . ? C50 C25 C24 122.2(7) . . ? C43 C25 C24 118.1(6) . . ? C38 C33 C37 118.7(7) . . ? C38 C33 C32 121.6(6) . . ? C37 C33 C32 119.6(8) . . ? C61 C37 C33 120.1(8) . . ? C61 C37 H37 120.0 . . ? C33 C37 H37 120.0 . . ? C47 O17 Cd3 89.2(5) . . ? C47 O18 Cd3 89.5(4) . . ? N13 C60 N12 124.6(5) . . ? N13 C60 N5 114.1(5) . 6 ? N12 C60 N5 121.2(6) . 6 ? C60 N5 C19 131.0(5) 6_554 . ? C60 N5 H5 114.5 6_554 . ? C19 N5 H5 114.5 . . ? C3 C35 C27 121.7(4) . 1_556 ? C3 C35 H35 119.1 . . ? C27 C35 H35 119.1 1_556 . ? C100 O19 Cd2 107.8(7) . . ? C41 N6 C39 127.8(6) . . ? C41 N6 H6 116.1 . . ? C39 N6 H6 116.1 . . ? C42 N8 C45 128.0(7) . . ? C42 N8 H8 116.0 . . ? C45 N8 H8 116.0 . . ? C51 N14 C65 128.0(7) . 2_565 ? C51 N14 H14A 116.0 . . ? C65 N14 H14A 116.0 2_565 . ? C61 C40 C39 122.6(7) . . ? C61 C40 H40 118.7 . . ? C39 C40 H40 118.7 . . ? N14 C51 C43 120.6(7) . . ? N14 C51 C64 117.9(8) . . ? C43 C51 C64 121.4(8) . . ? N11 C42 N7 127.4(7) . . ? N11 C42 N8 120.9(7) . . ? N7 C42 N8 111.7(8) . . ? C41 N7 C42 113.2(8) . . ? N7 C41 N6 120.5(8) . . ? N7 C41 N10 125.1(7) . . ? N6 C41 N10 114.0(6) . . ? C51 C43 C25 118.9(7) . . ? C51 C43 H43 120.6 . . ? C25 C43 H43 120.6 . . ? C33 C38 C39 123.6(6) . . ? C33 C38 H38 118.2 . . ? C39 C38 H38 118.2 . . ? N6 C39 C40 118.6(7) . . ? N6 C39 C38 126.5(6) . . ? C40 C39 C38 114.5(8) . . ? C65 N10 C41 113.9(6) . . ? C45 C46 C66 118.6(8) . 6 ? C45 C46 H46 120.7 . . ? C66 C46 H46 120.7 6 . ? C49 C48 C44 117.5(7) . 6_554 ? C49 C48 C47 123.1(7) . . ? C44 C48 C47 119.3(8) 6_554 . ? C42 N11 C65 112.7(7) . . ? C48 C44 C45 119.7(8) 6 . ? C48 C44 H44 120.1 6 . ? C45 C44 H44 120.1 . . ? O18 C47 O17 126.3(7) . . ? O18 C47 C48 119.3(6) . . ? O17 C47 C48 114.0(8) . . ? O18 C47 Cd3 63.8(4) . . ? O17 C47 Cd3 62.7(4) . . ? C48 C47 Cd3 168.0(5) . . ? C66 C49 C48 121.9(7) . . ? C66 C49 H49 119.0 . . ? C48 C49 H49 119.0 . . ? C62 C50 C25 121.7(8) . . ? C62 C50 H50 119.2 . . ? C25 C50 H50 119.1 . . ? C46 C45 N8 126.2(7) . . ? C46 C45 C44 120.9(7) . . ? N8 C45 C44 112.9(7) . . ? C40 C61 C37 120.3(6) . . ? C40 C61 C100 119.1(8) . 7_655 ? C37 C61 C100 120.6(9) . 7_655 ? C50 C62 C64 119.9(8) . . ? C50 C62 C63 122.9(8) . . ? C64 C62 C63 117.3(8) . . ? O20 Cd4 O23 121.8(4) . . ? O20 Cd4 O21 51.2(3) . . ? O23 Cd4 O21 84.1(3) . . ? O20 Cd4 O24 134.0(5) . . ? O23 Cd4 O24 56.5(3) . . ? O21 Cd4 O24 136.6(4) . . ? O20 Cd4 O25 86.4(4) . . ? O23 Cd4 O25 135.6(4) . . ? O21 Cd4 O25 136.0(4) . . ? O24 Cd4 O25 79.2(4) . . ? O20 Cd4 O22 120.1(5) . . ? O23 Cd4 O22 97.1(4) . . ? O21 Cd4 O22 96.6(5) . . ? O24 Cd4 O22 104.7(4) . . ? O25 Cd4 O22 95.8(7) . . ? O20 Cd4 C67 134.1(5) . . ? O23 Cd4 C67 28.6(3) . . ? O21 Cd4 C67 111.1(4) . . ? O24 Cd4 C67 27.9(3) . . ? O25 Cd4 C67 107.1(4) . . ? O22 Cd4 C67 102.3(4) . . ? O20 Cd4 C63 26.1(3) . . ? O23 Cd4 C63 102.3(3) . . ? O21 Cd4 C63 25.2(3) . . ? O24 Cd4 C63 140.6(4) . . ? O25 Cd4 C63 112.1(4) . . ? O22 Cd4 C63 111.1(5) . . ? C67 Cd4 C63 124.4(4) . . ? C63 O20 Cd4 97.8(8) . . ? O21 C63 O20 116.9(11) . . ? O21 C63 C62 124.7(10) . . ? O20 C63 C62 118.3(10) . . ? O21 C63 Cd4 61.1(6) . . ? O20 C63 Cd4 56.1(6) . . ? C62 C63 Cd4 172.2(8) . . ? C63 O21 Cd4 93.7(7) . . ? C67 O23 Cd4 92.4(6) . . ? C51 C64 C62 118.4(9) . . ? C51 C64 H64 120.8 . . ? C62 C64 H64 120.8 . . ? C67 O24 Cd4 89.9(6) . . ? N10 C65 N11 127.1(8) . . ? N10 C65 N14 119.3(7) . 7_655 ? N11 C65 N14 113.5(7) . 7_655 ? C49 C66 C46 121.1(9) . 6_554 ? C49 C66 C67 121.0(8) . 3_554 ? C46 C66 C67 117.9(8) 6_554 3_554 ? O24 C67 O23 121.2(9) . . ? O24 C67 C66 118.8(9) . 3_454 ? O23 C67 C66 119.5(9) . 3_454 ? O24 C67 Cd4 62.2(6) . . ? O23 C67 Cd4 59.0(5) . . ? C66 C67 Cd4 173.1(9) 3_454 . ? O19 C100 O100 127.2(10) . . ? O19 C100 C61 114.4(11) . 2_565 ? O100 C100 C61 118.4(12) . 2_565 ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 73.29 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 0.997 _refine_diff_density_min -0.614 _refine_diff_density_rms 0.057