data_chk526b _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety 'C76 H52 Cd3 N12 O16 S2' _chemical_formula_sum 'C76 H52 Cd3 N12 O16 S2' _chemical_melting_point ? _exptl_crystal_description ? _exptl_crystal_colour ? _diffrn_ambient_temperature 150(2) _chemical_formula_weight 1790.62 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_int_tables_number 2 _chemical_absolute_configuration ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.6879(10) _cell_length_b 13.4937(15) _cell_length_c 14.8574(16) _cell_angle_alpha 80.996(8) _cell_angle_beta 72.805(7) _cell_angle_gamma 83.954(7) _cell_volume 1829.0(3) _cell_formula_units_Z 1 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 2171 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 19.6 _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.626 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 896 _exptl_absorpt_coefficient_mu 0.999 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.8177 _exptl_absorpt_correction_T_max 0.8329 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 27690 _diffrn_reflns_av_R_equivalents 0.0758 _diffrn_reflns_av_sigmaI/netI 0.0985 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.53 _diffrn_reflns_theta_max 29.00 _reflns_number_total 9635 _reflns_number_gt 5978 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0417P)^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_number_reflns 9635 _refine_ls_number_parameters 493 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0974 _refine_ls_R_factor_gt 0.0503 _refine_ls_wR_factor_ref 0.1170 _refine_ls_wR_factor_gt 0.0971 _refine_ls_goodness_of_fit_ref 0.983 _refine_ls_restrained_S_all 0.983 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 C1 C 0.4267(6) 0.1567(4) 0.2649(4) 0.0456(13) Uani 1 1 d . . . H1 H 0.4964 0.1661 0.2045 0.055 Uiso 1 1 calc R . . C2 C 0.2411(5) 0.1775(4) 0.3819(3) 0.0405(12) Uani 1 1 d . . . H2 H 0.1532 0.2053 0.4202 0.049 Uiso 1 1 calc R . . C3 C 0.3156(5) 0.0918(4) 0.4082(4) 0.0446(13) Uani 1 1 d . . . H3 H 0.2901 0.0493 0.4672 0.054 Uiso 1 1 calc R . . C4 C 0.5424(5) -0.0039(3) 0.3257(3) 0.0376(12) Uani 1 1 d . . . C5 C 0.5046(5) -0.0956(4) 0.3099(3) 0.0386(12) Uani 1 1 d . . . C6 C 0.3687(6) -0.1082(4) 0.2953(4) 0.0551(15) Uani 1 1 d . . . H6 H 0.3001 -0.0525 0.2952 0.066 Uiso 1 1 calc R . . C7 C 0.3368(7) -0.1990(5) 0.2817(5) 0.0656(17) Uani 1 1 d . . . H7 H 0.2457 -0.2063 0.2724 0.079 Uiso 1 1 calc R . . C8 C 0.4364(7) -0.2826(4) 0.2810(4) 0.0578(16) Uani 1 1 d . . . H8 H 0.4125 -0.3457 0.2710 0.069 Uiso 1 1 calc R . . C9 C 0.5655(6) -0.2736(4) 0.2945(3) 0.0453(13) Uani 1 1 d . . . H9 H 0.6313 -0.3310 0.2945 0.054 Uiso 1 1 calc R . . C10 C 0.6061(5) -0.1809(3) 0.3088(3) 0.0358(11) Uani 1 1 d . . . C11 C 0.1323(5) 0.1992(4) 0.1039(3) 0.0421(13) Uani 1 1 d . . . H11 H 0.0666 0.1787 0.1639 0.051 Uiso 1 1 calc R . . C12 C 0.2968(5) 0.2768(4) -0.0062(3) 0.0417(12) Uani 1 1 d . . . H12 H 0.3701 0.3219 -0.0383 0.050 Uiso 1 1 calc R . . C13 C 0.2514(6) 0.2088(4) -0.0467(3) 0.0454(13) Uani 1 1 d . . . H13 H 0.2851 0.1976 -0.1113 0.055 Uiso 1 1 calc R . . C14 C 0.0696(5) 0.0782(3) 0.0140(3) 0.0378(12) Uani 1 1 d . . . C15 C -0.0700(5) 0.0979(4) 0.0057(3) 0.0371(11) Uani 1 1 d . . . C16 C -0.1423(5) 0.0180(4) -0.0091(3) 0.0360(11) Uani 1 1 d . . . C17 C -0.2833(6) 0.0379(4) -0.0197(4) 0.0527(14) Uani 1 1 d . . . H17 H -0.3323 -0.0146 -0.0302 0.063 Uiso 1 1 calc R . . C18 C -0.3489(6) 0.1315(5) -0.0150(5) 0.0654(17) Uani 1 1 d . . . H18 H -0.4439 0.1434 -0.0220 0.078 Uiso 1 1 calc R . . C19 C -0.2793(7) 0.2114(4) 0.0000(4) 0.0609(16) Uani 1 1 d . . . H19 H -0.3274 0.2764 0.0031 0.073 Uiso 1 1 calc R . . C20 C -0.1442(6) 0.1956(4) 0.0099(4) 0.0498(14) Uani 1 1 d . . . H20 H -0.0978 0.2499 0.0198 0.060 Uiso 1 1 calc R . . C21 C -0.0704(5) 0.3634(3) 0.3499(3) 0.0292(10) Uani 1 1 d . . . C22 C -0.2283(4) 0.3848(3) 0.3532(3) 0.0287(10) Uani 1 1 d . . . C23 C -0.2650(5) 0.4072(3) 0.2675(3) 0.0313(10) Uani 1 1 d . . . H23 H -0.1903 0.4079 0.2092 0.038 Uiso 1 1 calc R . . C24 C -0.4060(4) 0.4282(3) 0.2655(3) 0.0251(9) Uani 1 1 d . . . C25 C -0.5178(4) 0.4295(3) 0.3521(3) 0.0257(9) Uani 1 1 d . . . C26 C -0.6783(4) 0.4585(3) 0.3623(3) 0.0244(9) Uani 1 1 d . . . C27 C -0.4798(5) 0.4049(3) 0.4361(3) 0.0321(10) Uani 1 1 d . . . H27 H -0.5537 0.4032 0.4948 0.038 Uiso 1 1 calc R . . C28 C -0.3379(5) 0.3827(4) 0.4372(3) 0.0339(11) Uani 1 1 d . . . H28 H -0.3158 0.3659 0.4961 0.041 Uiso 1 1 calc R . . C29 C 0.1447(5) 0.3110(3) 0.6005(3) 0.0379(12) Uani 1 1 d . . . H29 H 0.2047 0.3032 0.5383 0.045 Uiso 1 1 calc R . . C30 C -0.0194(6) 0.3655(4) 0.7158(3) 0.0502(14) Uani 1 1 d . . . H30 H -0.0992 0.4041 0.7508 0.060 Uiso 1 1 calc R . . C31 C 0.0528(6) 0.2864(4) 0.7536(4) 0.0619(18) Uani 1 1 d . . . H31 H 0.0346 0.2602 0.8189 0.074 Uiso 1 1 calc R . . C32 C 0.2592(5) 0.1661(4) 0.6805(3) 0.0374(12) Uani 1 1 d . . . C33 C 0.2210(5) 0.0747(4) 0.6668(3) 0.0412(12) Uani 1 1 d . . . C34 C 0.0831(6) 0.0618(4) 0.6548(4) 0.0599(16) Uani 1 1 d . . . H34 H 0.0114 0.1159 0.6596 0.072 Uiso 1 1 calc R . . C35 C 0.0554(7) -0.0282(5) 0.6364(5) 0.078(2) Uani 1 1 d . . . H35 H -0.0360 -0.0358 0.6277 0.093 Uiso 1 1 calc R . . C36 C 0.1571(7) -0.1101(5) 0.6298(6) 0.085(2) Uani 1 1 d . . . H36 H 0.1344 -0.1721 0.6165 0.102 Uiso 1 1 calc R . . C37 C 0.2880(6) -0.1013(4) 0.6422(4) 0.0593(16) Uani 1 1 d . . . H37 H 0.3566 -0.1575 0.6371 0.071 Uiso 1 1 calc R . . C38 C 0.3247(6) -0.0101(4) 0.6626(4) 0.0426(12) Uani 1 1 d . . . Cd1 Cd 0.0000 0.5000 0.5000 0.02687(12) Uani 1 2 d S . . Cd2 Cd 0.24265(3) 0.35906(2) 0.20124(2) 0.02663(9) Uani 1 1 d . . . N1 N 0.2220(4) 0.2713(3) 0.0876(3) 0.0394(10) Uani 1 1 d . . . N2 N 0.1462(4) 0.1588(3) 0.0246(3) 0.0366(10) Uani 1 1 d . . . N3 N 0.3128(4) 0.2171(3) 0.2917(3) 0.0404(10) Uani 1 1 d . . . N4 N 0.4345(4) 0.0795(3) 0.3327(3) 0.0389(10) Uani 1 1 d . . . N5 N 0.0399(4) 0.3814(3) 0.6196(2) 0.0334(9) Uani 1 1 d . . . N6 N 0.1568(4) 0.2517(3) 0.6791(3) 0.0395(10) Uani 1 1 d . . . O1 O 0.4927(3) 0.3695(2) 0.1384(2) 0.0313(7) Uani 1 1 d . . . O2 O 0.2296(3) 0.5148(2) 0.1093(2) 0.0397(8) Uani 1 1 d . . . O3 O 0.2748(3) 0.4661(2) 0.2918(2) 0.0317(7) Uani 1 1 d . . . O4 O 0.0108(3) 0.3400(3) 0.2720(2) 0.0430(9) Uani 1 1 d . . . O5 O -0.0330(3) 0.3656(2) 0.4231(2) 0.0359(8) Uani 1 1 d . . . O6 O -0.2815(3) 0.4487(3) 0.0848(2) 0.0448(9) Uani 1 1 d . . . O7 O -0.5042(3) 0.5500(2) 0.1365(2) 0.0383(8) Uani 1 1 d . . . O8 O 0.2469(3) 0.4739(3) 0.4436(2) 0.0417(9) Uani 1 1 d . . . S1 S -0.42821(12) 0.45251(9) 0.14729(7) 0.0301(3) Uani 1 1 d . . . H39 H 0.2437 0.5116 0.0586 0.080 Uiso 1 1 d . . . H40 H 0.3045 0.5315 0.1142 0.080 Uiso 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 C1 0.042(3) 0.041(3) 0.047(3) 0.002(2) -0.009(2) 0.007(3) C2 0.032(3) 0.041(3) 0.043(3) -0.010(2) -0.004(2) 0.010(2) C3 0.039(3) 0.042(3) 0.044(3) 0.000(2) -0.007(2) 0.012(2) C4 0.032(3) 0.029(3) 0.044(3) 0.002(2) -0.007(2) 0.013(2) C5 0.037(3) 0.035(3) 0.042(3) -0.005(2) -0.013(2) 0.011(2) C6 0.043(3) 0.049(3) 0.076(4) -0.011(3) -0.027(3) 0.017(3) C7 0.052(4) 0.063(4) 0.093(5) -0.027(4) -0.032(3) 0.002(3) C8 0.069(4) 0.038(3) 0.070(4) -0.012(3) -0.021(3) -0.004(3) C9 0.052(4) 0.035(3) 0.047(3) -0.009(2) -0.011(3) 0.004(3) C10 0.038(3) 0.032(3) 0.036(2) -0.006(2) -0.010(2) 0.008(2) C11 0.044(3) 0.046(3) 0.039(3) -0.014(2) -0.007(2) -0.019(3) C12 0.041(3) 0.041(3) 0.042(3) -0.005(2) -0.007(2) -0.015(2) C13 0.055(3) 0.049(3) 0.033(3) -0.009(2) -0.004(2) -0.021(3) C14 0.044(3) 0.031(3) 0.043(3) -0.013(2) -0.012(2) -0.012(2) C15 0.037(3) 0.035(3) 0.044(3) -0.016(2) -0.013(2) -0.004(2) C16 0.032(3) 0.038(3) 0.041(3) -0.012(2) -0.009(2) -0.007(2) C17 0.040(3) 0.051(4) 0.076(4) -0.022(3) -0.020(3) -0.008(3) C18 0.040(4) 0.068(4) 0.094(5) -0.018(4) -0.026(3) 0.003(3) C19 0.053(4) 0.042(3) 0.086(5) -0.019(3) -0.017(3) 0.008(3) C20 0.050(4) 0.036(3) 0.062(4) -0.018(3) -0.010(3) 0.002(3) C21 0.025(2) 0.031(2) 0.035(2) -0.0075(19) -0.0121(19) -0.003(2) C22 0.020(2) 0.035(3) 0.034(2) -0.0107(19) -0.0101(18) 0.001(2) C23 0.021(2) 0.047(3) 0.025(2) -0.0098(19) -0.0030(17) -0.001(2) C24 0.022(2) 0.028(2) 0.025(2) -0.0049(17) -0.0057(17) -0.0006(19) C25 0.021(2) 0.031(2) 0.027(2) -0.0059(17) -0.0086(17) -0.0002(19) C26 0.025(2) 0.021(2) 0.027(2) -0.0035(17) -0.0065(18) -0.0023(18) C27 0.024(2) 0.047(3) 0.024(2) -0.0079(19) -0.0062(18) 0.005(2) C28 0.024(2) 0.049(3) 0.029(2) -0.006(2) -0.0099(19) 0.004(2) C29 0.040(3) 0.037(3) 0.032(2) -0.004(2) -0.009(2) 0.014(2) C30 0.050(3) 0.052(3) 0.036(3) -0.004(2) -0.003(2) 0.024(3) C31 0.071(4) 0.064(4) 0.031(3) 0.001(3) -0.002(3) 0.036(3) C32 0.035(3) 0.031(3) 0.038(3) 0.001(2) -0.007(2) 0.014(2) C33 0.034(3) 0.032(3) 0.051(3) 0.005(2) -0.010(2) 0.004(2) C34 0.038(3) 0.048(4) 0.088(5) 0.001(3) -0.015(3) 0.002(3) C35 0.040(4) 0.055(4) 0.141(7) -0.001(4) -0.034(4) -0.012(3) C36 0.065(5) 0.036(4) 0.165(8) 0.000(4) -0.054(5) -0.012(3) C37 0.048(4) 0.035(3) 0.095(5) -0.002(3) -0.026(3) 0.003(3) C38 0.038(3) 0.031(3) 0.055(3) 0.003(2) -0.012(2) 0.002(2) Cd1 0.0214(2) 0.0316(3) 0.0275(2) -0.00371(18) -0.00960(18) 0.0060(2) Cd2 0.02245(18) 0.02630(17) 0.03338(18) -0.00747(13) -0.01043(13) 0.00110(13) N1 0.043(3) 0.037(2) 0.040(2) -0.0155(18) -0.0067(19) -0.013(2) N2 0.040(2) 0.034(2) 0.038(2) -0.0119(17) -0.0064(18) -0.0162(19) N3 0.034(2) 0.030(2) 0.050(2) -0.0001(18) -0.0094(19) 0.0104(19) N4 0.037(2) 0.031(2) 0.045(2) 0.0005(18) -0.0124(19) 0.0078(19) N5 0.033(2) 0.036(2) 0.0287(19) -0.0027(16) -0.0092(16) 0.0100(18) N6 0.036(2) 0.036(2) 0.041(2) -0.0010(18) -0.0096(18) 0.0175(19) O1 0.0254(17) 0.0372(18) 0.0349(16) -0.0138(13) -0.0092(13) -0.0030(14) O2 0.049(2) 0.042(2) 0.0293(16) -0.0035(14) -0.0136(15) 0.0013(17) O3 0.0292(17) 0.0382(18) 0.0325(16) -0.0122(13) -0.0155(13) 0.0071(14) O4 0.0208(17) 0.068(2) 0.0410(19) -0.0218(17) -0.0022(14) -0.0022(17) O5 0.0311(18) 0.0414(19) 0.0396(18) -0.0082(15) -0.0170(15) 0.0021(15) O6 0.0279(18) 0.081(3) 0.0232(16) -0.0054(16) -0.0006(13) -0.0126(18) O7 0.042(2) 0.0355(18) 0.0413(18) 0.0022(14) -0.0185(15) -0.0097(16) O8 0.0201(17) 0.074(3) 0.0304(17) -0.0137(16) -0.0058(13) 0.0040(17) S1 0.0252(6) 0.0416(7) 0.0246(5) -0.0038(5) -0.0074(4) -0.0071(5) _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 C1 N3 1.302(6) . ? C1 N4 1.343(6) . ? C1 H1 0.9500 . ? C2 C3 1.364(6) . ? C2 N3 1.367(6) . ? C2 H2 0.9500 . ? C3 N4 1.367(6) . ? C3 H3 0.9500 . ? C4 C38 1.384(7) 2_656 ? C4 C5 1.400(7) . ? C4 N4 1.447(6) . ? C5 C6 1.427(7) . ? C5 C10 1.431(6) . ? C6 C7 1.353(8) . ? C6 H6 0.9500 . ? C7 C8 1.405(8) . ? C7 H7 0.9500 . ? C8 C9 1.345(7) . ? C8 H8 0.9500 . ? C9 C10 1.414(7) . ? C9 H9 0.9500 . ? C10 C32 1.398(7) 2_656 ? C11 N1 1.318(5) . ? C11 N2 1.340(5) . ? C11 H11 0.9500 . ? C12 C13 1.346(6) . ? C12 N1 1.362(6) . ? C12 H12 0.9500 . ? C13 N2 1.378(6) . ? C13 H13 0.9500 . ? C14 C15 1.389(7) . ? C14 C16 1.412(6) 2 ? C14 N2 1.432(5) . ? C15 C16 1.423(6) . ? C15 C20 1.435(7) . ? C16 C14 1.412(6) 2 ? C16 C17 1.414(7) . ? C17 C18 1.355(7) . ? C17 H17 0.9500 . ? C18 C19 1.409(8) . ? C18 H18 0.9500 . ? C19 C20 1.351(7) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 O5 1.250(5) . ? C21 O4 1.257(5) . ? C21 C22 1.514(6) . ? C22 C28 1.379(5) . ? C22 C23 1.400(6) . ? C23 C24 1.374(6) . ? C23 H23 0.9500 . ? C24 C25 1.417(5) . ? C24 S1 1.807(4) . ? C25 C27 1.387(6) . ? C25 C26 1.532(6) . ? C26 O3 1.245(5) 1_455 ? C26 O8 1.248(5) 1_455 ? C27 C28 1.379(6) . ? C27 H27 0.9500 . ? C28 H28 0.9500 . ? C29 N5 1.313(5) . ? C29 N6 1.337(5) . ? C29 H29 0.9500 . ? C30 C31 1.353(7) . ? C30 N5 1.364(5) . ? C30 H30 0.9500 . ? C31 N6 1.365(6) . ? C31 H31 0.9500 . ? C32 C33 1.385(7) . ? C32 C10 1.398(7) 2_656 ? C32 N6 1.442(5) . ? C33 C34 1.431(7) . ? C33 C38 1.438(6) . ? C34 C35 1.355(8) . ? C34 H34 0.9500 . ? C35 C36 1.396(8) . ? C35 H35 0.9500 . ? C36 C37 1.354(8) . ? C36 H36 0.9500 . ? C37 C38 1.417(7) . ? C37 H37 0.9500 . ? C38 C4 1.384(7) 2_656 ? Cd1 N5 2.293(3) 2_566 ? Cd1 N5 2.293(3) . ? Cd1 O8 2.297(3) . ? Cd1 O8 2.297(3) 2_566 ? Cd1 O5 2.384(3) 2_566 ? Cd1 O5 2.384(3) . ? Cd2 O4 2.204(3) . ? Cd2 O3 2.224(3) . ? Cd2 N1 2.274(4) . ? Cd2 N3 2.323(4) . ? Cd2 O2 2.334(3) . ? Cd2 O1 2.335(3) . ? O1 S1 1.465(3) 1_655 ? O2 H39 0.7327 . ? O2 H40 0.8082 . ? O3 C26 1.245(5) 1_655 ? O6 S1 1.451(3) . ? O7 S1 1.448(3) . ? O8 C26 1.248(5) 1_655 ? S1 O1 1.465(3) 1_455 ? 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 N3 C1 N4 112.2(4) . . ? N3 C1 H1 123.9 . . ? N4 C1 H1 123.9 . . ? C3 C2 N3 109.3(4) . . ? C3 C2 H2 125.4 . . ? N3 C2 H2 125.4 . . ? C2 C3 N4 106.1(4) . . ? C2 C3 H3 126.9 . . ? N4 C3 H3 126.9 . . ? C38 C4 C5 123.5(4) 2_656 . ? C38 C4 N4 118.8(4) 2_656 . ? C5 C4 N4 117.7(4) . . ? C4 C5 C6 122.9(5) . . ? C4 C5 C10 118.8(5) . . ? C6 C5 C10 118.3(5) . . ? C7 C6 C5 120.5(5) . . ? C7 C6 H6 119.7 . . ? C5 C6 H6 119.7 . . ? C6 C7 C8 121.0(6) . . ? C6 C7 H7 119.5 . . ? C8 C7 H7 119.5 . . ? C9 C8 C7 120.1(5) . . ? C9 C8 H8 119.9 . . ? C7 C8 H8 119.9 . . ? C8 C9 C10 121.8(5) . . ? C8 C9 H9 119.1 . . ? C10 C9 H9 119.1 . . ? C32 C10 C9 124.2(5) 2_656 . ? C32 C10 C5 117.5(4) 2_656 . ? C9 C10 C5 118.2(5) . . ? N1 C11 N2 111.1(4) . . ? N1 C11 H11 124.5 . . ? N2 C11 H11 124.5 . . ? C13 C12 N1 109.9(4) . . ? C13 C12 H12 125.1 . . ? N1 C12 H12 125.1 . . ? C12 C13 N2 106.2(4) . . ? C12 C13 H13 126.9 . . ? N2 C13 H13 126.9 . . ? C15 C14 C16 122.7(4) . 2 ? C15 C14 N2 119.3(4) . . ? C16 C14 N2 118.0(4) 2 . ? C14 C15 C16 118.6(4) . . ? C14 C15 C20 123.0(4) . . ? C16 C15 C20 118.3(5) . . ? C14 C16 C17 122.3(4) 2 . ? C14 C16 C15 118.7(4) 2 . ? C17 C16 C15 119.0(5) . . ? C18 C17 C16 120.5(5) . . ? C18 C17 H17 119.8 . . ? C16 C17 H17 119.8 . . ? C17 C18 C19 121.4(5) . . ? C17 C18 H18 119.3 . . ? C19 C18 H18 119.3 . . ? C20 C19 C18 120.0(5) . . ? C20 C19 H19 120.0 . . ? C18 C19 H19 120.0 . . ? C19 C20 C15 120.9(5) . . ? C19 C20 H20 119.6 . . ? C15 C20 H20 119.6 . . ? O5 C21 O4 125.9(4) . . ? O5 C21 C22 119.2(4) . . ? O4 C21 C22 114.8(4) . . ? C28 C22 C23 118.4(4) . . ? C28 C22 C21 122.7(4) . . ? C23 C22 C21 118.9(4) . . ? C24 C23 C22 121.9(4) . . ? C24 C23 H23 119.1 . . ? C22 C23 H23 119.1 . . ? C23 C24 C25 119.4(4) . . ? C23 C24 S1 114.2(3) . . ? C25 C24 S1 126.3(3) . . ? C27 C25 C24 117.8(4) . . ? C27 C25 C26 116.1(4) . . ? C24 C25 C26 126.1(4) . . ? O3 C26 O8 124.7(4) 1_455 1_455 ? O3 C26 C25 119.9(4) 1_455 . ? O8 C26 C25 115.4(4) 1_455 . ? C28 C27 C25 122.1(4) . . ? C28 C27 H27 119.0 . . ? C25 C27 H27 119.0 . . ? C22 C28 C27 120.2(4) . . ? C22 C28 H28 119.9 . . ? C27 C28 H28 119.9 . . ? N5 C29 N6 111.8(4) . . ? N5 C29 H29 124.1 . . ? N6 C29 H29 124.1 . . ? C31 C30 N5 109.6(4) . . ? C31 C30 H30 125.2 . . ? N5 C30 H30 125.2 . . ? C30 C31 N6 106.3(4) . . ? C30 C31 H31 126.9 . . ? N6 C31 H31 126.9 . . ? C33 C32 C10 123.6(4) . 2_656 ? C33 C32 N6 118.0(5) . . ? C10 C32 N6 118.3(4) 2_656 . ? C32 C33 C34 122.6(5) . . ? C32 C33 C38 118.8(5) . . ? C34 C33 C38 118.6(5) . . ? C35 C34 C33 119.6(6) . . ? C35 C34 H34 120.2 . . ? C33 C34 H34 120.2 . . ? C34 C35 C36 122.0(6) . . ? C34 C35 H35 119.0 . . ? C36 C35 H35 119.0 . . ? C37 C36 C35 120.1(6) . . ? C37 C36 H36 119.9 . . ? C35 C36 H36 119.9 . . ? C36 C37 C38 121.3(6) . . ? C36 C37 H37 119.4 . . ? C38 C37 H37 119.4 . . ? C4 C38 C37 123.8(5) 2_656 . ? C4 C38 C33 117.8(5) 2_656 . ? C37 C38 C33 118.3(5) . . ? N5 Cd1 N5 180.00(15) 2_566 . ? N5 Cd1 O8 99.34(12) 2_566 . ? N5 Cd1 O8 80.66(12) . . ? N5 Cd1 O8 80.66(12) 2_566 2_566 ? N5 Cd1 O8 99.34(12) . 2_566 ? O8 Cd1 O8 180.0 . 2_566 ? N5 Cd1 O5 87.79(12) 2_566 2_566 ? N5 Cd1 O5 92.21(12) . 2_566 ? O8 Cd1 O5 89.57(11) . 2_566 ? O8 Cd1 O5 90.43(11) 2_566 2_566 ? N5 Cd1 O5 92.21(12) 2_566 . ? N5 Cd1 O5 87.79(12) . . ? O8 Cd1 O5 90.43(11) . . ? O8 Cd1 O5 89.57(11) 2_566 . ? O5 Cd1 O5 180.00(14) 2_566 . ? O4 Cd2 O3 97.25(11) . . ? O4 Cd2 N1 87.76(13) . . ? O3 Cd2 N1 170.09(12) . . ? O4 Cd2 N3 92.65(14) . . ? O3 Cd2 N3 94.57(13) . . ? N1 Cd2 N3 93.72(15) . . ? O4 Cd2 O2 100.27(12) . . ? O3 Cd2 O2 77.01(11) . . ? N1 Cd2 O2 93.73(13) . . ? N3 Cd2 O2 165.32(13) . . ? O4 Cd2 O1 174.66(12) . . ? O3 Cd2 O1 81.46(10) . . ? N1 Cd2 O1 94.31(12) . . ? N3 Cd2 O1 82.31(12) . . ? O2 Cd2 O1 84.53(11) . . ? C11 N1 C12 106.0(4) . . ? C11 N1 Cd2 124.0(3) . . ? C12 N1 Cd2 129.9(3) . . ? C11 N2 C13 106.8(4) . . ? C11 N2 C14 127.6(4) . . ? C13 N2 C14 125.5(4) . . ? C1 N3 C2 105.8(4) . . ? C1 N3 Cd2 126.6(3) . . ? C2 N3 Cd2 127.5(3) . . ? C1 N4 C3 106.6(4) . . ? C1 N4 C4 127.0(4) . . ? C3 N4 C4 126.3(4) . . ? C29 N5 C30 105.5(4) . . ? C29 N5 Cd1 120.0(3) . . ? C30 N5 Cd1 134.5(3) . . ? C29 N6 C31 106.8(4) . . ? C29 N6 C32 124.7(4) . . ? C31 N6 C32 128.5(4) . . ? S1 O1 Cd2 123.95(17) 1_655 . ? Cd2 O2 H39 113.6 . . ? Cd2 O2 H40 93.7 . . ? H39 O2 H40 104.7 . . ? C26 O3 Cd2 135.0(3) 1_655 . ? C21 O4 Cd2 131.7(3) . . ? C21 O5 Cd1 132.8(3) . . ? C26 O8 Cd1 128.9(3) 1_655 . ? O7 S1 O6 113.0(2) . . ? O7 S1 O1 113.33(18) . 1_455 ? O6 S1 O1 110.77(19) . 1_455 ? O7 S1 C24 108.70(19) . . ? O6 S1 C24 104.23(19) . . ? O1 S1 C24 106.16(18) 1_455 . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 29.00 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 1.102 _refine_diff_density_min -0.859 _refine_diff_density_rms 0.127