# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Miss Qiong Zhang,' _publ_contact_author_email yptian@ahu.edu.cn _publ_section_title ; Luminescence of Spherical Aggregations of CdS Nanocrystals Capped with A Chromophoric Surface Agent ; loop_ _publ_author_name 'Qiong Zhang' 'Yuanhao Gao' 'Sheng-Yi Zhang' 'Jieying Wu' ; Hongping Zhou ; 'Jiaxiang Yang' 'Yupeng Tian' # Attachment '- CdS2L.cif' data_wpp _database_code_depnum_ccdc_archive 'CCDC 770498' #TrackingRef '- CdS2L.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C41 H36 Cd N4 S2' _chemical_formula_weight 761.26 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' 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 Monoclinic _symmetry_space_group_name_H-M 'P2(1)/c ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 19.958(5) _cell_length_b 10.403(5) _cell_length_c 17.406(5) _cell_angle_alpha 90.000(5) _cell_angle_beta 107.496(5) _cell_angle_gamma 90.000(5) _cell_volume 3447(2) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 4339 _cell_measurement_theta_min 2.23 _cell_measurement_theta_max 23.00 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.467 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1560 _exptl_absorpt_coefficient_mu 0.791 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8515 _exptl_absorpt_correction_T_max 0.9322 _exptl_absorpt_process_details saddab _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23696 _diffrn_reflns_av_R_equivalents 0.0511 _diffrn_reflns_av_sigmaI/netI 0.0477 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.07 _diffrn_reflns_theta_max 25.00 _reflns_number_total 6057 _reflns_number_gt 4325 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.1000P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6057 _refine_ls_number_parameters 434 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0739 _refine_ls_R_factor_gt 0.0478 _refine_ls_wR_factor_ref 0.1543 _refine_ls_wR_factor_gt 0.1290 _refine_ls_goodness_of_fit_ref 1.005 _refine_ls_restrained_S_all 1.005 _refine_ls_shift/su_max 0.009 _refine_ls_shift/su_mean 0.001 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 0.10591(2) 1.21196(3) 0.61846(2) 0.03974(16) Uani 1 1 d . . . S2 S 0.21375(8) 1.21002(12) 0.73370(8) 0.0456(3) Uani 1 1 d . . . S1 S 0.01394(7) 1.35358(12) 0.63741(8) 0.0435(3) Uani 1 1 d . . . N2 N 0.1242(2) 1.0979(3) 0.5128(2) 0.0318(9) Uani 1 1 d . . . N3 N 0.1418(2) 1.3504(4) 0.5306(2) 0.0402(10) Uani 1 1 d . . . N1 N 0.0613(2) 0.9995(4) 0.6144(2) 0.0354(9) Uani 1 1 d . . . C6 C 0.1077(2) 0.9730(4) 0.5023(3) 0.0326(11) Uani 1 1 d . . . C8 C 0.1534(2) 0.9584(4) 0.3890(3) 0.0327(11) Uani 1 1 d . . . C21 C 0.2236(3) 0.7253(4) 0.2229(3) 0.0383(12) Uani 1 1 d . . . C5 C 0.0736(2) 0.9172(4) 0.5607(3) 0.0322(10) Uani 1 1 d . . . C16 C 0.1726(2) 0.8819(4) 0.3269(3) 0.0352(11) Uani 1 1 d . . . N4 N 0.3807(2) 0.2993(4) -0.0595(3) 0.0473(11) Uani 1 1 d . . . C7 C 0.1207(2) 0.9018(4) 0.4414(3) 0.0345(11) Uani 1 1 d . . . H7 H 0.1074 0.8139 0.4349 0.041 Uiso 1 1 calc R . . C4 C 0.0546(3) 0.7897(4) 0.5587(3) 0.0394(12) Uani 1 1 d . . . H4 H 0.0631 0.7339 0.5194 0.047 Uiso 1 1 calc R . . C11 C 0.1668(3) 1.2966(4) 0.4749(3) 0.0346(11) Uani 1 1 d . . . C10 C 0.1532(2) 1.1558(4) 0.4612(3) 0.0332(10) Uani 1 1 d . . . C27 C 0.3153(3) 0.4389(5) 0.0937(3) 0.0456(13) Uani 1 1 d . . . H27 H 0.3040 0.4095 0.1399 0.055 Uiso 1 1 calc R . . C17 C 0.2088(3) 0.9351(5) 0.2773(3) 0.0432(13) Uani 1 1 d . . . H17 H 0.2165 1.0253 0.2781 0.052 Uiso 1 1 calc R . . C12 C 0.2024(3) 1.3694(4) 0.4325(3) 0.0414(12) Uani 1 1 d . . . H12 H 0.2197 1.3303 0.3929 0.050 Uiso 1 1 calc R . . C24 C 0.3066(3) 0.5679(5) 0.0716(3) 0.0445(13) Uani 1 1 d . . . C22 C 0.2491(3) 0.6346(5) 0.1716(3) 0.0480(13) Uani 1 1 d . . . H22 H 0.2410 0.5458 0.1778 0.058 Uiso 1 1 calc R . . C30 C 0.3834(3) 0.1874(5) -0.0147(4) 0.0482(14) Uani 1 1 d . . . C20 C 0.1846(3) 0.6745(5) 0.2698(3) 0.0461(13) Uani 1 1 d . . . H20 H 0.1744 0.5851 0.2665 0.055 Uiso 1 1 calc R . . C25 C 0.3232(3) 0.6093(5) 0.0047(3) 0.0467(13) Uani 1 1 d . . . H25 H 0.3172 0.6978 -0.0092 0.056 Uiso 1 1 calc R . . C18 C 0.1604(3) 0.7491(5) 0.3206(3) 0.0421(12) Uani 1 1 d . . . H18 H 0.1347 0.7100 0.3523 0.051 Uiso 1 1 calc R . . C31 C 0.3580(3) 0.2165(5) 0.0520(3) 0.0471(13) Uani 1 1 d . . . C15 C 0.1499(3) 1.4768(5) 0.5451(3) 0.0482(13) Uani 1 1 d . . . H15 H 0.1309 1.5146 0.5838 0.058 Uiso 1 1 calc R . . C9 C 0.1686(2) 1.0899(4) 0.3995(3) 0.0337(11) Uani 1 1 d . . . H9 H 0.1892 1.1336 0.3643 0.040 Uiso 1 1 calc R . . C33 C 0.3544(3) 0.1225(5) 0.1061(4) 0.0560(15) Uani 1 1 d . . . H33 H 0.3374 0.1408 0.1503 0.067 Uiso 1 1 calc R . . C23 C 0.2809(3) 0.6637(5) 0.1196(3) 0.0485(13) Uani 1 1 d . . . H23 H 0.2885 0.7521 0.1114 0.058 Uiso 1 1 calc R . . C26 C 0.3480(3) 0.5292(5) -0.0430(3) 0.0480(13) Uani 1 1 d . . . H26 H 0.3593 0.5612 -0.0887 0.058 Uiso 1 1 calc R . . C29 C 0.3410(3) 0.3521(5) 0.0468(3) 0.0414(12) Uani 1 1 d . . . C36 C 0.4058(3) 0.3172(6) -0.1311(4) 0.0571(16) Uani 1 1 d . . . H36A H 0.3719 0.3716 -0.1711 0.069 Uiso 1 1 calc R . . H36B H 0.4079 0.2326 -0.1563 0.069 Uiso 1 1 calc R . . C38 C 0.5002(3) 0.4217(6) -0.1806(4) 0.0582(15) Uani 1 1 d . . . H38A H 0.4618 0.4727 -0.2170 0.070 Uiso 1 1 calc R . . H38B H 0.5415 0.4789 -0.1612 0.070 Uiso 1 1 calc R . . C28 C 0.3562(3) 0.3998(5) -0.0224(3) 0.0419(12) Uani 1 1 d . . . C14 C 0.1851(3) 1.5535(5) 0.5052(3) 0.0441(13) Uani 1 1 d . . . H14 H 0.1905 1.6429 0.5165 0.053 Uiso 1 1 calc R . . C40 C 0.5506(3) 0.3622(6) -0.2927(4) 0.0629(17) Uani 1 1 d . . . H40A H 0.5174 0.4230 -0.3286 0.076 Uiso 1 1 calc R . . H40B H 0.5945 0.4095 -0.2662 0.076 Uiso 1 1 calc R . . C39 C 0.5189(3) 0.3136(6) -0.2286(4) 0.0602(16) Uani 1 1 d . . . H39A H 0.4761 0.2632 -0.2549 0.072 Uiso 1 1 calc R . . H39B H 0.5530 0.2556 -0.1915 0.072 Uiso 1 1 calc R . . C1 C 0.0296(3) 0.9537(5) 0.6672(3) 0.0433(12) Uani 1 1 d . . . H1 H 0.0207 1.0113 0.7053 0.052 Uiso 1 1 calc R . . C13 C 0.2124(3) 1.4996(5) 0.4488(3) 0.0449(13) Uani 1 1 d . . . H13 H 0.2376 1.5507 0.4217 0.054 Uiso 1 1 calc R . . C3 C 0.0231(3) 0.7423(5) 0.6140(3) 0.0410(12) Uani 1 1 d . . . H3 H 0.0111 0.6540 0.6143 0.049 Uiso 1 1 calc R . . C35 C 0.3764(3) 0.0011(6) 0.0940(4) 0.0688(18) Uani 1 1 d . . . H35 H 0.3753 -0.0648 0.1314 0.083 Uiso 1 1 calc R . . C32 C 0.4051(3) 0.0657(6) -0.0267(4) 0.0641(17) Uani 1 1 d . . . H32 H 0.4225 0.0463 -0.0705 0.077 Uiso 1 1 calc R . . C34 C 0.4002(3) -0.0284(6) 0.0289(4) 0.0688(19) Uani 1 1 d . . . H34 H 0.4134 -0.1143 0.0219 0.083 Uiso 1 1 calc R . . C19 C 0.2337(3) 0.8580(5) 0.2267(3) 0.0462(13) Uani 1 1 d . . . H19 H 0.2583 0.8968 0.1938 0.055 Uiso 1 1 calc R . . C2 C 0.0096(3) 0.8271(5) 0.6682(3) 0.0457(13) Uani 1 1 d . . . H2 H -0.0131 0.7988 0.7059 0.055 Uiso 1 1 calc R . . C37 C 0.4775(3) 0.3794(7) -0.1087(4) 0.0595(16) Uani 1 1 d . . . H37A H 0.5125 0.3177 -0.0763 0.071 Uiso 1 1 calc R . . H37B H 0.4773 0.4552 -0.0744 0.071 Uiso 1 1 calc R . . C41 C 0.5665(4) 0.2547(7) -0.3427(5) 0.084(2) Uani 1 1 d . . . H41A H 0.6046 0.2016 -0.3090 0.127 Uiso 1 1 calc R . . H41B H 0.5807 0.2910 -0.3874 0.127 Uiso 1 1 calc R . . H41C H 0.5244 0.2017 -0.3642 0.127 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cd1 0.0631(3) 0.0327(2) 0.0346(2) -0.00286(15) 0.03164(19) 0.00338(17) S2 0.0676(9) 0.0394(7) 0.0337(7) -0.0039(5) 0.0210(6) 0.0061(6) S1 0.0623(9) 0.0352(7) 0.0470(8) -0.0057(6) 0.0378(7) 0.0034(6) N2 0.047(2) 0.0250(19) 0.032(2) -0.0004(16) 0.0249(18) 0.0017(17) N3 0.061(3) 0.030(2) 0.039(2) -0.0020(18) 0.029(2) 0.0040(19) N1 0.048(2) 0.036(2) 0.033(2) 0.0017(17) 0.0281(19) 0.0053(18) C6 0.044(3) 0.028(2) 0.032(3) 0.0012(19) 0.022(2) 0.005(2) C8 0.040(3) 0.034(2) 0.029(2) 0.001(2) 0.017(2) 0.007(2) C21 0.045(3) 0.038(3) 0.035(3) -0.008(2) 0.018(2) 0.005(2) C5 0.043(3) 0.033(2) 0.029(2) 0.0022(19) 0.023(2) 0.004(2) C16 0.044(3) 0.036(3) 0.031(3) 0.001(2) 0.019(2) 0.010(2) N4 0.057(3) 0.051(3) 0.048(3) -0.017(2) 0.038(2) -0.004(2) C7 0.049(3) 0.028(2) 0.034(3) -0.002(2) 0.023(2) 0.000(2) C4 0.053(3) 0.038(3) 0.034(3) -0.003(2) 0.023(2) 0.003(2) C11 0.045(3) 0.031(2) 0.034(3) 0.003(2) 0.020(2) 0.004(2) C10 0.045(3) 0.030(2) 0.031(2) -0.002(2) 0.021(2) 0.001(2) C27 0.043(3) 0.069(4) 0.031(3) -0.009(3) 0.021(2) -0.004(3) C17 0.069(4) 0.031(3) 0.040(3) -0.002(2) 0.032(3) 0.007(2) C12 0.058(3) 0.035(3) 0.038(3) -0.001(2) 0.024(3) -0.003(2) C24 0.044(3) 0.040(3) 0.053(3) -0.010(2) 0.021(3) 0.005(2) C22 0.058(3) 0.046(3) 0.045(3) 0.001(2) 0.023(3) -0.002(3) C30 0.047(3) 0.041(3) 0.063(4) -0.011(3) 0.025(3) -0.002(2) C20 0.062(4) 0.042(3) 0.040(3) -0.010(2) 0.023(3) 0.000(3) C25 0.049(3) 0.048(3) 0.047(3) -0.004(2) 0.020(3) 0.004(2) C18 0.057(3) 0.037(3) 0.039(3) -0.009(2) 0.024(3) 0.002(2) C31 0.046(3) 0.050(3) 0.049(3) -0.008(3) 0.020(3) -0.005(2) C15 0.068(4) 0.035(3) 0.051(3) -0.007(2) 0.033(3) 0.002(3) C9 0.043(3) 0.034(2) 0.031(3) 0.005(2) 0.023(2) 0.002(2) C33 0.054(4) 0.047(3) 0.069(4) -0.002(3) 0.022(3) -0.003(3) C23 0.057(4) 0.041(3) 0.053(3) -0.002(3) 0.024(3) 0.002(3) C26 0.056(4) 0.047(3) 0.051(3) -0.007(3) 0.031(3) 0.001(3) C29 0.049(3) 0.041(3) 0.042(3) -0.005(2) 0.026(2) 0.001(2) C36 0.064(4) 0.069(4) 0.053(4) -0.015(3) 0.039(3) -0.003(3) C38 0.058(4) 0.065(4) 0.061(4) -0.008(3) 0.033(3) -0.002(3) C28 0.048(3) 0.045(3) 0.042(3) -0.011(2) 0.028(2) -0.004(2) C14 0.060(3) 0.027(2) 0.049(3) -0.002(2) 0.021(3) 0.001(2) C40 0.056(4) 0.078(4) 0.067(4) 0.011(3) 0.038(3) 0.014(3) C39 0.070(4) 0.063(4) 0.060(4) 0.003(3) 0.038(3) 0.014(3) C1 0.061(3) 0.043(3) 0.037(3) 0.003(2) 0.032(3) 0.006(2) C13 0.060(3) 0.032(3) 0.048(3) 0.006(2) 0.023(3) -0.006(2) C3 0.046(3) 0.040(3) 0.040(3) 0.002(2) 0.018(2) -0.002(2) C35 0.062(4) 0.053(4) 0.094(5) 0.003(4) 0.027(4) -0.005(3) C32 0.067(4) 0.047(3) 0.089(5) -0.021(3) 0.040(4) -0.003(3) C34 0.051(4) 0.046(3) 0.111(6) -0.020(4) 0.025(4) 0.006(3) C19 0.057(3) 0.054(3) 0.041(3) 0.004(3) 0.034(3) 0.004(3) C2 0.054(3) 0.056(3) 0.038(3) 0.010(3) 0.031(3) 0.003(3) C37 0.050(4) 0.082(4) 0.056(4) -0.009(3) 0.031(3) 0.002(3) C41 0.106(6) 0.090(5) 0.080(5) 0.010(4) 0.060(5) 0.029(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 Cd1 N2 2.308(4) . ? Cd1 N3 2.363(4) . ? Cd1 N1 2.376(4) . ? Cd1 S1 2.4520(14) . ? Cd1 S2 2.4618(16) . ? N2 C6 1.339(6) . ? N2 C10 1.349(6) . ? N3 C11 1.340(6) . ? N3 C15 1.340(6) . ? N1 C5 1.343(6) . ? N1 C1 1.349(6) . ? C6 C7 1.381(6) . ? C6 C5 1.499(6) . ? C8 C7 1.401(6) . ? C8 C9 1.401(6) . ? C8 C16 1.482(6) . ? C21 C20 1.390(7) . ? C21 C19 1.393(7) . ? C21 C22 1.491(7) . ? C5 C4 1.377(6) . ? C16 C17 1.396(7) . ? C16 C18 1.401(7) . ? N4 C28 1.391(6) . ? N4 C30 1.393(7) . ? N4 C36 1.487(6) . ? C7 H7 0.9500 . ? C4 C3 1.388(7) . ? C4 H4 0.9500 . ? C11 C12 1.392(6) . ? C11 C10 1.495(6) . ? C10 C9 1.385(6) . ? C27 C24 1.392(7) . ? C27 C29 1.413(7) . ? C27 H27 0.9500 . ? C17 C19 1.389(7) . ? C17 H17 0.9500 . ? C12 C13 1.386(7) . ? C12 H12 0.9500 . ? C24 C25 1.372(7) . ? C24 C23 1.488(7) . ? C22 C23 1.287(7) . ? C22 H22 0.9500 . ? C30 C32 1.374(7) . ? C30 C31 1.432(8) . ? C20 C18 1.369(7) . ? C20 H20 0.9500 . ? C25 C26 1.369(7) . ? C25 H25 0.9500 . ? C18 H18 0.9500 . ? C31 C33 1.374(8) . ? C31 C29 1.447(7) . ? C15 C14 1.382(7) . ? C15 H15 0.9500 . ? C9 H9 0.9500 . ? C33 C35 1.374(8) . ? C33 H33 0.9500 . ? C23 H23 0.9500 . ? C26 C28 1.390(7) . ? C26 H26 0.9500 . ? C29 C28 1.419(7) . ? C36 C37 1.512(8) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C38 C39 1.513(8) . ? C38 C37 1.520(8) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C14 C13 1.376(7) . ? C14 H14 0.9500 . ? C40 C41 1.507(9) . ? C40 C39 1.524(8) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C1 C2 1.377(7) . ? C1 H1 0.9500 . ? C13 H13 0.9500 . ? C3 C2 1.377(7) . ? C3 H3 0.9500 . ? C35 C34 1.388(9) . ? C35 H35 0.9500 . ? C32 C34 1.399(9) . ? C32 H32 0.9500 . ? C34 H34 0.9500 . ? C19 H19 0.9500 . ? C2 H2 0.9500 . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? 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 N2 Cd1 N3 69.29(13) . . ? N2 Cd1 N1 69.22(12) . . ? N3 Cd1 N1 136.99(13) . . ? N2 Cd1 S1 136.06(10) . . ? N3 Cd1 S1 96.07(10) . . ? N1 Cd1 S1 105.91(10) . . ? N2 Cd1 S2 109.65(10) . . ? N3 Cd1 S2 99.86(11) . . ? N1 Cd1 S2 104.16(10) . . ? S1 Cd1 S2 113.69(5) . . ? C6 N2 C10 118.7(4) . . ? C6 N2 Cd1 121.1(3) . . ? C10 N2 Cd1 120.2(3) . . ? C11 N3 C15 119.8(4) . . ? C11 N3 Cd1 117.8(3) . . ? C15 N3 Cd1 121.2(3) . . ? C5 N1 C1 118.0(4) . . ? C5 N1 Cd1 117.9(3) . . ? C1 N1 Cd1 123.8(3) . . ? N2 C6 C7 122.0(4) . . ? N2 C6 C5 115.3(4) . . ? C7 C6 C5 122.7(4) . . ? C7 C8 C9 116.8(4) . . ? C7 C8 C16 121.4(4) . . ? C9 C8 C16 121.8(4) . . ? C20 C21 C19 116.6(4) . . ? C20 C21 C22 117.6(4) . . ? C19 C21 C22 125.7(5) . . ? N1 C5 C4 121.6(4) . . ? N1 C5 C6 116.1(4) . . ? C4 C5 C6 122.3(4) . . ? C17 C16 C18 116.9(4) . . ? C17 C16 C8 122.2(4) . . ? C18 C16 C8 120.6(4) . . ? C28 N4 C30 109.2(4) . . ? C28 N4 C36 123.2(5) . . ? C30 N4 C36 127.3(4) . . ? C6 C7 C8 120.4(4) . . ? C6 C7 H7 119.8 . . ? C8 C7 H7 119.8 . . ? C5 C4 C3 120.3(5) . . ? C5 C4 H4 119.9 . . ? C3 C4 H4 119.9 . . ? N3 C11 C12 121.2(4) . . ? N3 C11 C10 115.8(4) . . ? C12 C11 C10 123.1(4) . . ? N2 C10 C9 122.4(4) . . ? N2 C10 C11 115.2(4) . . ? C9 C10 C11 122.5(4) . . ? C24 C27 C29 119.6(5) . . ? C24 C27 H27 120.2 . . ? C29 C27 H27 120.2 . . ? C19 C17 C16 120.9(5) . . ? C19 C17 H17 119.5 . . ? C16 C17 H17 119.5 . . ? C13 C12 C11 119.2(5) . . ? C13 C12 H12 120.4 . . ? C11 C12 H12 120.4 . . ? C25 C24 C27 119.7(5) . . ? C25 C24 C23 118.6(5) . . ? C27 C24 C23 121.7(5) . . ? C23 C22 C21 127.0(5) . . ? C23 C22 H22 116.5 . . ? C21 C22 H22 116.5 . . ? C32 C30 N4 130.3(5) . . ? C32 C30 C31 121.4(6) . . ? N4 C30 C31 108.3(4) . . ? C18 C20 C21 122.1(5) . . ? C18 C20 H20 118.9 . . ? C21 C20 H20 118.9 . . ? C26 C25 C24 123.2(5) . . ? C26 C25 H25 118.4 . . ? C24 C25 H25 118.4 . . ? C20 C18 C16 121.5(5) . . ? C20 C18 H18 119.2 . . ? C16 C18 H18 119.2 . . ? C33 C31 C30 120.6(5) . . ? C33 C31 C29 132.6(5) . . ? C30 C31 C29 106.8(5) . . ? N3 C15 C14 121.5(5) . . ? N3 C15 H15 119.3 . . ? C14 C15 H15 119.3 . . ? C10 C9 C8 119.7(4) . . ? C10 C9 H9 120.2 . . ? C8 C9 H9 120.2 . . ? C35 C33 C31 117.7(6) . . ? C35 C33 H33 121.1 . . ? C31 C33 H33 121.1 . . ? C22 C23 C24 124.3(5) . . ? C22 C23 H23 117.9 . . ? C24 C23 H23 117.8 . . ? C25 C26 C28 118.0(5) . . ? C25 C26 H26 121.0 . . ? C28 C26 H26 121.0 . . ? C27 C29 C28 118.3(5) . . ? C27 C29 C31 134.9(5) . . ? C28 C29 C31 106.8(4) . . ? N4 C36 C37 111.6(5) . . ? N4 C36 H36A 109.3 . . ? C37 C36 H36A 109.3 . . ? N4 C36 H36B 109.3 . . ? C37 C36 H36B 109.3 . . ? H36A C36 H36B 108.0 . . ? C39 C38 C37 115.1(5) . . ? C39 C38 H38A 108.5 . . ? C37 C38 H38A 108.5 . . ? C39 C38 H38B 108.5 . . ? C37 C38 H38B 108.5 . . ? H38A C38 H38B 107.5 . . ? C26 C28 N4 129.7(5) . . ? C26 C28 C29 121.3(4) . . ? N4 C28 C29 109.0(4) . . ? C13 C14 C15 119.6(4) . . ? C13 C14 H14 120.2 . . ? C15 C14 H14 120.2 . . ? C41 C40 C39 112.5(6) . . ? C41 C40 H40A 109.1 . . ? C39 C40 H40A 109.1 . . ? C41 C40 H40B 109.1 . . ? C39 C40 H40B 109.1 . . ? H40A C40 H40B 107.8 . . ? C38 C39 C40 112.6(5) . . ? C38 C39 H39A 109.1 . . ? C40 C39 H39A 109.1 . . ? C38 C39 H39B 109.1 . . ? C40 C39 H39B 109.1 . . ? H39A C39 H39B 107.8 . . ? N1 C1 C2 122.9(5) . . ? N1 C1 H1 118.5 . . ? C2 C1 H1 118.5 . . ? C14 C13 C12 118.8(5) . . ? C14 C13 H13 120.6 . . ? C12 C13 H13 120.6 . . ? C2 C3 C4 118.0(5) . . ? C2 C3 H3 121.0 . . ? C4 C3 H3 121.0 . . ? C33 C35 C34 122.1(6) . . ? C33 C35 H35 119.0 . . ? C34 C35 H35 119.0 . . ? C30 C32 C34 116.7(6) . . ? C30 C32 H32 121.6 . . ? C34 C32 H32 121.6 . . ? C35 C34 C32 121.4(6) . . ? C35 C34 H34 119.3 . . ? C32 C34 H34 119.3 . . ? C17 C19 C21 121.9(4) . . ? C17 C19 H19 119.1 . . ? C21 C19 H19 119.1 . . ? C1 C2 C3 119.1(5) . . ? C1 C2 H2 120.4 . . ? C3 C2 H2 120.4 . . ? C36 C37 C38 113.9(5) . . ? C36 C37 H37A 108.8 . . ? C38 C37 H37A 108.8 . . ? C36 C37 H37B 108.8 . . ? C38 C37 H37B 108.8 . . ? H37A C37 H37B 107.7 . . ? C40 C41 H41A 109.5 . . ? C40 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C40 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N3 Cd1 N2 C6 -173.1(4) . . . . ? N1 Cd1 N2 C6 -4.7(3) . . . . ? S1 Cd1 N2 C6 -96.4(4) . . . . ? S2 Cd1 N2 C6 93.4(3) . . . . ? N3 Cd1 N2 C10 8.3(3) . . . . ? N1 Cd1 N2 C10 176.7(4) . . . . ? S1 Cd1 N2 C10 85.0(4) . . . . ? S2 Cd1 N2 C10 -85.1(3) . . . . ? N2 Cd1 N3 C11 -12.0(3) . . . . ? N1 Cd1 N3 C11 -28.0(5) . . . . ? S1 Cd1 N3 C11 -149.2(3) . . . . ? S2 Cd1 N3 C11 95.4(4) . . . . ? N2 Cd1 N3 C15 -179.4(4) . . . . ? N1 Cd1 N3 C15 164.6(4) . . . . ? S1 Cd1 N3 C15 43.4(4) . . . . ? S2 Cd1 N3 C15 -72.0(4) . . . . ? N2 Cd1 N1 C5 5.9(3) . . . . ? N3 Cd1 N1 C5 21.9(4) . . . . ? S1 Cd1 N1 C5 139.8(3) . . . . ? S2 Cd1 N1 C5 -100.0(3) . . . . ? N2 Cd1 N1 C1 -179.9(4) . . . . ? N3 Cd1 N1 C1 -163.9(3) . . . . ? S1 Cd1 N1 C1 -46.0(4) . . . . ? S2 Cd1 N1 C1 74.1(4) . . . . ? C10 N2 C6 C7 1.2(7) . . . . ? Cd1 N2 C6 C7 -177.4(3) . . . . ? C10 N2 C6 C5 -178.2(4) . . . . ? Cd1 N2 C6 C5 3.2(5) . . . . ? C1 N1 C5 C4 0.2(7) . . . . ? Cd1 N1 C5 C4 174.7(4) . . . . ? C1 N1 C5 C6 178.9(4) . . . . ? Cd1 N1 C5 C6 -6.6(5) . . . . ? N2 C6 C5 N1 2.4(6) . . . . ? C7 C6 C5 N1 -177.0(4) . . . . ? N2 C6 C5 C4 -178.9(5) . . . . ? C7 C6 C5 C4 1.7(7) . . . . ? C7 C8 C16 C17 -176.3(5) . . . . ? C9 C8 C16 C17 2.2(7) . . . . ? C7 C8 C16 C18 -2.0(7) . . . . ? C9 C8 C16 C18 176.5(5) . . . . ? N2 C6 C7 C8 1.3(7) . . . . ? C5 C6 C7 C8 -179.3(4) . . . . ? C9 C8 C7 C6 -3.0(7) . . . . ? C16 C8 C7 C6 175.6(4) . . . . ? N1 C5 C4 C3 -1.2(8) . . . . ? C6 C5 C4 C3 -179.9(5) . . . . ? C15 N3 C11 C12 1.2(7) . . . . ? Cd1 N3 C11 C12 -166.4(4) . . . . ? C15 N3 C11 C10 -178.1(5) . . . . ? Cd1 N3 C11 C10 14.3(5) . . . . ? C6 N2 C10 C9 -2.0(7) . . . . ? Cd1 N2 C10 C9 176.6(3) . . . . ? C6 N2 C10 C11 177.2(4) . . . . ? Cd1 N2 C10 C11 -4.2(5) . . . . ? N3 C11 C10 N2 -6.8(6) . . . . ? C12 C11 C10 N2 173.8(5) . . . . ? N3 C11 C10 C9 172.4(4) . . . . ? C12 C11 C10 C9 -7.0(7) . . . . ? C18 C16 C17 C19 -2.6(7) . . . . ? C8 C16 C17 C19 171.9(5) . . . . ? N3 C11 C12 C13 0.4(8) . . . . ? C10 C11 C12 C13 179.7(5) . . . . ? C29 C27 C24 C25 -0.1(8) . . . . ? C29 C27 C24 C23 -178.9(5) . . . . ? C20 C21 C22 C23 174.1(6) . . . . ? C19 C21 C22 C23 -4.0(9) . . . . ? C28 N4 C30 C32 -178.8(6) . . . . ? C36 N4 C30 C32 -4.5(10) . . . . ? C28 N4 C30 C31 1.7(6) . . . . ? C36 N4 C30 C31 176.0(5) . . . . ? C19 C21 C20 C18 -3.5(8) . . . . ? C22 C21 C20 C18 178.2(5) . . . . ? C27 C24 C25 C26 0.4(8) . . . . ? C23 C24 C25 C26 179.2(5) . . . . ? C21 C20 C18 C16 1.2(8) . . . . ? C17 C16 C18 C20 1.9(8) . . . . ? C8 C16 C18 C20 -172.7(5) . . . . ? C32 C30 C31 C33 -0.1(9) . . . . ? N4 C30 C31 C33 179.5(5) . . . . ? C32 C30 C31 C29 179.2(5) . . . . ? N4 C30 C31 C29 -1.2(6) . . . . ? C11 N3 C15 C14 -1.6(8) . . . . ? Cd1 N3 C15 C14 165.5(4) . . . . ? N2 C10 C9 C8 0.3(7) . . . . ? C11 C10 C9 C8 -178.9(4) . . . . ? C7 C8 C9 C10 2.2(7) . . . . ? C16 C8 C9 C10 -176.3(4) . . . . ? C30 C31 C33 C35 0.3(8) . . . . ? C29 C31 C33 C35 -178.7(6) . . . . ? C21 C22 C23 C24 178.5(5) . . . . ? C25 C24 C23 C22 163.6(6) . . . . ? C27 C24 C23 C22 -17.6(9) . . . . ? C24 C25 C26 C28 0.4(8) . . . . ? C24 C27 C29 C28 -0.9(7) . . . . ? C24 C27 C29 C31 178.2(6) . . . . ? C33 C31 C29 C27 0.3(11) . . . . ? C30 C31 C29 C27 -178.8(6) . . . . ? C33 C31 C29 C28 179.5(6) . . . . ? C30 C31 C29 C28 0.3(6) . . . . ? C28 N4 C36 C37 74.7(7) . . . . ? C30 N4 C36 C37 -98.9(7) . . . . ? C25 C26 C28 N4 -179.4(5) . . . . ? C25 C26 C28 C29 -1.4(8) . . . . ? C30 N4 C28 C26 176.6(6) . . . . ? C36 N4 C28 C26 2.0(9) . . . . ? C30 N4 C28 C29 -1.5(6) . . . . ? C36 N4 C28 C29 -176.1(5) . . . . ? C27 C29 C28 C26 1.7(8) . . . . ? C31 C29 C28 C26 -177.6(5) . . . . ? C27 C29 C28 N4 -180.0(5) . . . . ? C31 C29 C28 N4 0.7(6) . . . . ? N3 C15 C14 C13 0.3(8) . . . . ? C37 C38 C39 C40 -172.3(5) . . . . ? C41 C40 C39 C38 -177.7(6) . . . . ? C5 N1 C1 C2 0.0(7) . . . . ? Cd1 N1 C1 C2 -174.1(4) . . . . ? C15 C14 C13 C12 1.3(8) . . . . ? C11 C12 C13 C14 -1.7(8) . . . . ? C5 C4 C3 C2 2.0(8) . . . . ? C31 C33 C35 C34 -1.3(9) . . . . ? N4 C30 C32 C34 -178.8(6) . . . . ? C31 C30 C32 C34 0.7(9) . . . . ? C33 C35 C34 C32 2.0(10) . . . . ? C30 C32 C34 C35 -1.7(9) . . . . ? C16 C17 C19 C21 0.3(8) . . . . ? C20 C21 C19 C17 2.7(8) . . . . ? C22 C21 C19 C17 -179.1(5) . . . . ? N1 C1 C2 C3 0.8(8) . . . . ? C4 C3 C2 C1 -1.8(8) . . . . ? N4 C36 C37 C38 -169.7(5) . . . . ? C39 C38 C37 C36 -71.6(7) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.755 _refine_diff_density_min -0.440 _refine_diff_density_rms 0.126