# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is © The Royal Society of Chemistry 2003 data_global _journal_coden_Cambridge 1145 loop_ _publ_author_name 'John F. Corrigan' 'Marty W. DeGroot' 'Nicholas J. Taylor' _publ_contact_author_name 'Prof John F Corrigan' _publ_contact_author_address ; Department of Chemistry The University of Western Ontario London Ontario N6A 5B7 CANADA ; _publ_contact_author_email CORRIGAN@UWO.CA _publ_requested_journal 'Journal of Materials Chemistry' _publ_section_title ; Molecular Nanocluster Analogues of CdSe/ZnSe and CdTe/ZnTe Core/Shell Nanoparticles ; data_COMPLEX2 _database_code_depnum_ccdc_archive 'CCDC 191272' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C77 H133 Cd11 N10 O2 Te19 Zn5' _chemical_formula_weight 5218.58 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' Zn Zn 0.2839 1.4301 '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' Te Te -0.5308 1.6751 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 18.2135(11) _cell_length_b 19.0174(11) _cell_length_c 22.9457(13) _cell_angle_alpha 67.153(1) _cell_angle_beta 67.873(1) _cell_angle_gamma 62.286(1) _cell_volume 6293.9(6) _cell_formula_units_Z 2 _cell_measurement_temperature 150(1) _cell_measurement_reflns_used 6881 _cell_measurement_theta_min 2.24 _cell_measurement_theta_max 25.03 _exptl_crystal_description Plate _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.07 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.754 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4694 _exptl_absorpt_coefficient_mu 7.104 _exptl_absorpt_correction_type Empirical _exptl_absorpt_correction_T_min 0.5513 _exptl_absorpt_correction_T_max 0.7961 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX' _diffrn_measurement_method Omega _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 35513 _diffrn_reflns_av_R_equivalents 0.0578 _diffrn_reflns_av_sigmaI/netI 0.1308 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.38 _diffrn_reflns_theta_max 25.03 _reflns_number_total 22085 _reflns_number_gt 12621 _reflns_threshold_expression >2sigma(I) _computing_data_collection SMART _computing_cell_refinement SAINT _computing_data_reduction SAINT _computing_structure_solution SHELXTL _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material 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^)+(0.0010P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 22085 _refine_ls_number_parameters 637 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1304 _refine_ls_R_factor_gt 0.0685 _refine_ls_wR_factor_ref 0.1336 _refine_ls_wR_factor_gt 0.1199 _refine_ls_goodness_of_fit_ref 1.130 _refine_ls_restrained_S_all 1.130 _refine_ls_shift/su_max 0.003 _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 Te1 Te 0.63597(7) 0.30062(8) 0.13302(6) 0.0389(3) Uani 1 1 d . . . Te2 Te 0.57055(7) 0.20426(8) 0.36306(6) 0.0378(3) Uani 1 1 d . . . Te3 Te 0.80062(7) 0.02969(8) 0.23011(6) 0.0339(3) Uani 1 1 d . . . Te4 Te 0.56343(7) 0.47616(8) 0.26876(6) 0.0373(3) Uani 1 1 d . . . Te5 Te 0.93285(7) 0.19202(8) 0.05215(6) 0.0333(3) Uani 1 1 d . . . Te6 Te 0.83441(7) 0.03203(8) 0.42435(6) 0.0359(3) Uani 1 1 d . . . Te7 Te 0.67940(7) 0.30708(8) 0.44984(6) 0.0343(3) Uani 1 1 d . . . Te8 Te 0.78869(8) 0.46981(8) 0.07309(6) 0.0397(3) Uani 1 1 d . . . Te9 Te 0.80920(7) 0.25141(7) 0.25096(6) 0.0274(3) Uani 1 1 d . . . Te10 Te 1.04708(7) 0.04069(7) 0.23664(6) 0.0313(3) Uani 1 1 d . . . Te11 Te 0.82301(7) 0.46128(8) 0.26877(6) 0.0354(3) Uani 1 1 d . . . Te12 Te 0.98975(7) 0.19504(8) 0.37619(6) 0.0355(3) Uani 1 1 d . . . Te13 Te 1.05039(7) 0.31031(8) 0.13050(6) 0.0357(3) Uani 1 1 d . . . Te14 Te 1.22108(7) 0.10968(8) 0.05208(6) 0.0395(3) Uani 1 1 d . . . Te15 Te 0.87894(8) 0.39376(9) 0.45748(6) 0.0441(3) Uani 1 1 d . . . Te16 Te 1.09905(7) 0.38733(8) 0.27055(6) 0.0380(3) Uani 1 1 d . . . Te17 Te 1.24659(7) 0.12240(8) 0.23594(6) 0.0363(3) Uani 1 1 d . . . Te18 Te 1.33808(9) -0.14007(9) 0.20997(7) 0.0578(4) Uani 1 1 d . . . Te19 Te 0.94087(13) 0.62722(12) 0.30138(11) 0.0777(6) Uani 0.90 1 d P . . Te20 Te 0.8795(13) 0.6598(12) 0.2865(8) 0.066(5) Uiso 0.10 1 d P . . Cd1 Cd 0.65387(10) 0.42322(10) 0.15665(7) 0.0507(4) Uani 1 1 d . . . Cd2 Cd 0.79618(8) 0.19022(8) 0.16085(6) 0.0315(3) Uani 1 1 d . . . Cd3 Cd 0.73823(9) 0.09800(10) 0.33410(7) 0.0457(4) Uani 1 1 d . . . Cd4 Cd 0.64811(8) 0.31570(8) 0.33677(6) 0.0315(3) Uani 1 1 d . . . Cd5 Cd 0.87598(8) 0.37708(8) 0.17282(6) 0.0336(3) Uani 1 1 d . . . Cd6 Cd 1.04090(8) 0.17275(8) 0.12082(6) 0.0344(3) Uani 1 1 d . . . Cd7 Cd 0.92558(8) 0.12868(8) 0.32872(6) 0.0323(3) Uani 1 1 d . . . Cd8 Cd 0.83346(8) 0.32888(9) 0.38501(7) 0.0370(3) Uani 1 1 d . . . Cd9 Cd 1.22525(8) 0.02103(9) 0.18362(7) 0.0371(4) Uani 1 1 d . . . Cd10 Cd 0.92574(8) 0.48182(9) 0.32578(7) 0.0415(4) Uani 1 1 d . . . Cd11 Cd 1.07918(8) 0.25392(9) 0.25353(7) 0.0381(4) Uani 1 1 d . . . Zn1 Zn 0.54526(12) 0.24993(13) 0.24727(10) 0.0306(5) Uani 1 1 d . . . Zn2 Zn 0.96042(12) -0.03537(13) 0.23441(10) 0.0305(5) Uani 1 1 d . . . Zn3 Zn 0.74845(11) 0.14666(12) 0.48651(9) 0.0256(5) Uani 1 1 d . . . Zn4 Zn 0.66226(12) 0.54197(13) 0.26582(10) 0.0323(5) Uani 1 1 d . . . Zn5 Zn 0.87830(12) 0.35242(12) 0.01268(9) 0.0277(5) Uani 1 1 d . . . O1 O 0.5409 0.5539 0.0981 0.166(10) Uiso 1 1 d . . . N1 N 0.4088(11) 0.3304(11) 0.2530(8) 0.060(5) Uiso 1 1 d . . . N2 N 0.5051(11) 0.1596(11) 0.2389(9) 0.060(5) Uiso 1 1 d . . . N3 N 1.0346(10) -0.1078(10) 0.1644(8) 0.055(5) Uiso 1 1 d . . . N4 N 0.9863(9) -0.1533(9) 0.3078(7) 0.044(4) Uiso 1 1 d . . . N5 N 0.6498(9) 0.1054(9) 0.5665(7) 0.043(4) Uiso 1 1 d . . . N6 N 0.8089(9) 0.1124(9) 0.5648(7) 0.044(4) Uiso 1 1 d . . . N7 N 0.6543(11) 0.6561(10) 0.1901(8) 0.058(5) Uiso 1 1 d . . . N8 N 0.5948(10) 0.6186(10) 0.3322(7) 0.047(4) Uiso 1 1 d . . . N9 N 0.8247(9) 0.3873(9) -0.0721(7) 0.043(4) Uiso 1 1 d . . . N10 N 0.9817(10) 0.3880(10) -0.0650(7) 0.047(4) Uiso 1 1 d . . . C1 C 0.3744(19) 0.2940(19) 0.2331(14) 0.106(10) Uiso 1 1 d . . . C2 C 0.4076(18) 0.2058(18) 0.2571(13) 0.097(9) Uiso 1 1 d . . . C3 C 0.3995(19) 0.4156(19) 0.2057(15) 0.109(10) Uiso 1 1 d . . . C4 C 0.3617(15) 0.3515(15) 0.3159(11) 0.072(7) Uiso 1 1 d . . . C5 C 0.5278(15) 0.0841(15) 0.2870(12) 0.075(7) Uiso 1 1 d . . . C6 C 0.5399(17) 0.1492(16) 0.1719(13) 0.090(8) Uiso 1 1 d . . . C7 C 1.0306(14) -0.1922(14) 0.2059(11) 0.067(7) Uiso 1 1 d . . . C8 C 1.0461(14) -0.2147(14) 0.2702(11) 0.062(6) Uiso 1 1 d . . . C9 C 0.9940(15) -0.0838(15) 0.1142(12) 0.073(7) Uiso 1 1 d . . . C10 C 1.1244(14) -0.1139(13) 0.1378(10) 0.061(6) Uiso 1 1 d . . . C11 C 0.9058(13) -0.1704(12) 0.3456(10) 0.052(6) Uiso 1 1 d . . . C12 C 1.0262(13) -0.1601(13) 0.3571(10) 0.054(6) Uiso 1 1 d . . . C13 C 0.6778(14) 0.0884(14) 0.6285(11) 0.064(6) Uiso 1 1 d . . . C14 C 0.7700(15) 0.0575(14) 0.6192(11) 0.070(7) Uiso 1 1 d . . . C15 C 0.5613(13) 0.1640(13) 0.5667(10) 0.056(6) Uiso 1 1 d . . . C16 C 0.6538(16) 0.0255(16) 0.5660(12) 0.086(8) Uiso 1 1 d . . . C17 C 0.8022(13) 0.1791(13) 0.5850(10) 0.057(6) Uiso 1 1 d . . . C18 C 0.9040(14) 0.0623(13) 0.5506(10) 0.062(6) Uiso 1 1 d . . . C19 C 0.6244(15) 0.7180(15) 0.2288(12) 0.076(7) Uiso 1 1 d . . . C20 C 0.5590(14) 0.7008(14) 0.2893(11) 0.063(6) Uiso 1 1 d . . . C21 C 0.5901(15) 0.6761(14) 0.1559(11) 0.071(7) Uiso 1 1 d . . . C22 C 0.7328(15) 0.6608(15) 0.1431(11) 0.073(7) Uiso 1 1 d . . . C23 C 0.5294(14) 0.5912(14) 0.3845(11) 0.064(6) Uiso 1 1 d . . . C24 C 0.6522(14) 0.6183(14) 0.3646(11) 0.068(7) Uiso 1 1 d . . . C25 C 0.8973(14) 0.3924(14) -0.1284(11) 0.068(7) Uiso 1 1 d . . . C26 C 0.9442(13) 0.4351(13) -0.1215(10) 0.057(6) Uiso 1 1 d . . . C27 C 0.7562(15) 0.4654(15) -0.0790(11) 0.071(7) Uiso 1 1 d . . . C28 C 0.7982(13) 0.3215(13) -0.0704(10) 0.054(6) Uiso 1 1 d . . . C29 C 1.0097(13) 0.4421(13) -0.0500(10) 0.060(6) Uiso 1 1 d . . . C30 C 1.0573(14) 0.3147(14) -0.0767(10) 0.063(6) Uiso 1 1 d . . . C31 C 0.5359 0.5604 0.0358 0.113(10) Uiso 1 1 d . . . C32 C 0.4557 0.6437 0.0124 0.156(14) Uiso 1 1 d . . . C33 C 0.4199 0.6572 0.0886 0.201(19) Uiso 1 1 d . . . C34 C 0.4615 0.6068 0.1217 0.31(3) Uiso 1 1 d . . . C39 C 1.2362(12) 0.0129(12) 0.0153(9) 0.043(5) Uiso 1 1 d . . . C40 C 1.3037(12) -0.0649(13) 0.0293(10) 0.050(5) Uiso 1 1 d . . . C41 C 1.3159(14) -0.1236(14) 0.0024(11) 0.068(7) Uiso 1 1 d . . . C42 C 1.2616(16) -0.1086(16) -0.0348(12) 0.079(8) Uiso 1 1 d . . . C43 C 1.1940(19) -0.0395(19) -0.0446(14) 0.103(9) Uiso 1 1 d . . . C44 C 1.1827(16) 0.0285(16) -0.0230(12) 0.079(8) Uiso 1 1 d . . . C45 C 0.7611(12) 0.4866(12) 0.4925(9) 0.048(5) Uiso 1 1 d . . . C46 C 0.6854(12) 0.4731(12) 0.5189(9) 0.047(5) Uiso 1 1 d . . . C47 C 0.6098(14) 0.5344(14) 0.5428(10) 0.060(6) Uiso 1 1 d . . . C48 C 0.6093(13) 0.6075(13) 0.5400(10) 0.058(6) Uiso 1 1 d . . . C49 C 0.6889(15) 0.6193(15) 0.5160(12) 0.074(7) Uiso 1 1 d . . . C50 C 0.7657(14) 0.5587(14) 0.4891(11) 0.063(6) Uiso 1 1 d . . . C51 C 1.1327(13) 0.3363(14) 0.3625(10) 0.059(6) Uiso 1 1 d . . . C52 C 1.1718(19) 0.2518(19) 0.3808(15) 0.103(10) Uiso 1 1 d . . . C53 C 1.199(2) 0.210(2) 0.4440(19) 0.145(13) Uiso 1 1 d . . . C54 C 1.180(2) 0.263(2) 0.4810(17) 0.131(12) Uiso 1 1 d . . . C55 C 1.133(2) 0.347(2) 0.4623(16) 0.115(11) Uiso 1 1 d . . . C56 C 1.1167(18) 0.3929(18) 0.3959(14) 0.098(9) Uiso 1 1 d . . . C57 C 1.3114(11) 0.1803(11) 0.1456(8) 0.036(5) Uiso 1 1 d . . . C58 C 1.2819(13) 0.2649(13) 0.1203(10) 0.053(6) Uiso 1 1 d . . . C59 C 1.3275(15) 0.3011(15) 0.0601(12) 0.070(7) Uiso 1 1 d . . . C60 C 1.3971(15) 0.2540(15) 0.0283(11) 0.069(7) Uiso 1 1 d . . . C61 C 1.4314(14) 0.1705(15) 0.0484(11) 0.068(7) Uiso 1 1 d . . . C62 C 1.3872(14) 0.1323(14) 0.1080(11) 0.060(6) Uiso 1 1 d . . . C63 C 1.4414(13) -0.1011(13) 0.1663(11) 0.058(6) Uiso 1 1 d . . . C64 C 1.4712(17) -0.0772(16) 0.2033(13) 0.089(8) Uiso 1 1 d . . . C65 C 1.5440(16) -0.0554(16) 0.1792(13) 0.083(8) Uiso 1 1 d . . . C66 C 1.5847(16) -0.0519(16) 0.1126(13) 0.083(8) Uiso 1 1 d . . . C67 C 1.5551(16) -0.0688(15) 0.0760(12) 0.078(7) Uiso 1 1 d . . . C68 C 1.4832(14) -0.0973(14) 0.1014(11) 0.067(7) Uiso 1 1 d . . . C69 C 0.8286(18) 0.7159(18) 0.2954(14) 0.087(8) Uiso 1 1 d . . . C70 C 0.766(2) 0.7338(19) 0.3547(15) 0.105(10) Uiso 1 1 d . . . C71 C 0.686(2) 0.809(2) 0.3659(17) 0.134(12) Uiso 1 1 d . . . C72 C 0.669(2) 0.854(2) 0.2964(17) 0.122(11) Uiso 1 1 d . . . C73 C 0.728(2) 0.846(2) 0.2331(18) 0.138(13) Uiso 1 1 d . . . C74 C 0.814(2) 0.769(2) 0.2364(16) 0.116(11) Uiso 1 1 d . . . O2 O 0.7614 0.3662 0.7639 0.144(8) Uiso 1 1 d . . . C75 C 0.8013 0.4222 0.7200 0.121(11) Uiso 1 1 d . . . C76 C 0.7983 0.4190 0.6541 0.27(3) Uiso 1 1 d . . . C77 C 0.7589 0.3797 0.6616 0.26(3) Uiso 1 1 d . . . C78 C 0.7163 0.3562 0.7377 0.133(12) Uiso 1 1 d . . . C79 C 0.4634 0.0296 0.5330 0.34(4) Uiso 1 1 d . . . C80 C 0.3845 0.1087 0.4938 0.53(6) Uiso 1 1 d . . . C81 C 0.3259 0.0985 0.5395 0.41(5) 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 Te1 0.0284(7) 0.0545(9) 0.0377(8) -0.0226(7) -0.0094(6) -0.0088(6) Te2 0.0273(6) 0.0555(9) 0.0408(8) -0.0251(7) 0.0007(6) -0.0202(6) Te3 0.0329(7) 0.0401(8) 0.0373(7) -0.0185(6) -0.0038(6) -0.0172(6) Te4 0.0283(7) 0.0392(8) 0.0408(8) -0.0190(7) -0.0052(6) -0.0053(6) Te5 0.0281(6) 0.0445(8) 0.0291(7) -0.0182(6) -0.0005(5) -0.0130(6) Te6 0.0355(7) 0.0406(8) 0.0325(7) -0.0120(6) -0.0053(6) -0.0150(6) Te7 0.0314(7) 0.0475(8) 0.0316(7) -0.0196(6) -0.0037(5) -0.0162(6) Te8 0.0442(8) 0.0393(8) 0.0309(7) -0.0116(6) -0.0081(6) -0.0106(6) Te9 0.0233(6) 0.0330(7) 0.0292(6) -0.0147(6) -0.0029(5) -0.0105(5) Te10 0.0254(6) 0.0362(8) 0.0366(7) -0.0179(6) -0.0008(5) -0.0133(6) Te11 0.0323(7) 0.0379(8) 0.0414(8) -0.0202(6) -0.0061(6) -0.0117(6) Te12 0.0312(7) 0.0415(8) 0.0407(8) -0.0193(7) -0.0087(6) -0.0120(6) Te13 0.0304(7) 0.0374(8) 0.0410(8) -0.0172(6) -0.0022(6) -0.0134(6) Te14 0.0285(7) 0.0494(9) 0.0410(8) -0.0229(7) 0.0031(6) -0.0148(6) Te15 0.0406(7) 0.0605(10) 0.0437(8) -0.0284(7) -0.0050(6) -0.0208(7) Te16 0.0304(7) 0.0460(8) 0.0435(8) -0.0220(7) 0.0001(6) -0.0176(6) Te17 0.0276(6) 0.0435(8) 0.0425(8) -0.0198(7) -0.0056(6) -0.0122(6) Te18 0.0507(9) 0.0479(10) 0.0606(10) -0.0223(8) -0.0094(7) -0.0038(7) Te19 0.0676(13) 0.0575(13) 0.1207(18) -0.0354(12) -0.0065(12) -0.0361(11) Cd1 0.0525(9) 0.0673(12) 0.0407(9) -0.0274(9) -0.0010(7) -0.0262(9) Cd2 0.0268(7) 0.0393(9) 0.0309(8) -0.0153(7) -0.0039(6) -0.0117(6) Cd3 0.0377(8) 0.0592(11) 0.0416(9) -0.0285(8) -0.0078(7) -0.0082(7) Cd4 0.0275(7) 0.0397(9) 0.0311(8) -0.0168(7) -0.0050(6) -0.0111(6) Cd5 0.0301(7) 0.0374(9) 0.0348(8) -0.0140(7) -0.0051(6) -0.0121(6) Cd6 0.0278(7) 0.0383(9) 0.0398(8) -0.0191(7) -0.0042(6) -0.0104(6) Cd7 0.0277(7) 0.0388(9) 0.0339(8) -0.0162(7) -0.0050(6) -0.0116(6) Cd8 0.0301(7) 0.0433(9) 0.0431(9) -0.0219(7) -0.0034(6) -0.0137(7) Cd9 0.0269(7) 0.0435(9) 0.0448(9) -0.0225(7) -0.0066(6) -0.0089(7) Cd10 0.0341(8) 0.0506(10) 0.0503(9) -0.0291(8) 0.0027(7) -0.0213(7) Cd11 0.0283(7) 0.0456(9) 0.0461(9) -0.0237(8) -0.0034(6) -0.0131(7) Zn1 0.0214(10) 0.0487(14) 0.0305(12) -0.0211(11) -0.0030(9) -0.0138(10) Zn2 0.0264(11) 0.0361(13) 0.0359(12) -0.0175(11) -0.0021(9) -0.0149(10) Zn3 0.0257(10) 0.0314(12) 0.0214(11) -0.0135(10) -0.0023(8) -0.0092(9) Zn4 0.0258(11) 0.0358(13) 0.0366(13) -0.0188(11) -0.0043(9) -0.0074(10) Zn5 0.0306(11) 0.0258(12) 0.0249(11) -0.0127(10) -0.0032(9) -0.0070(9) _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 Te1 Zn1 2.605(2) . ? Te1 Cd1 2.767(2) . ? Te1 Cd2 2.8275(17) . ? Te2 Zn1 2.605(2) . ? Te2 Cd3 2.7614(18) . ? Te2 Cd4 2.8286(17) . ? Te3 Zn2 2.604(2) . ? Te3 Cd3 2.7684(18) . ? Te3 Cd2 2.8198(18) . ? Te4 Zn4 2.598(2) . ? Te4 Cd1 2.7605(19) . ? Te4 Cd4 2.8041(18) . ? Te5 Zn5 2.613(2) . ? Te5 Cd6 2.7759(17) . ? Te5 Cd2 2.7848(16) . ? Te6 Zn3 2.607(2) . ? Te6 Cd3 2.7574(19) . ? Te6 Cd7 2.8130(18) . ? Te7 Zn3 2.614(2) . ? Te7 Cd8 2.7780(17) . ? Te7 Cd4 2.7891(17) . ? Te8 Zn5 2.623(2) . ? Te8 Cd1 2.7656(19) . ? Te8 Cd5 2.8059(18) . ? Te9 Cd5 2.8528(18) . ? Te9 Cd7 2.8527(17) . ? Te9 Cd4 2.8568(16) . ? Te9 Cd2 2.8600(17) . ? Te9 Cd3 3.339(2) . ? Te10 Zn2 2.613(2) . ? Te10 Cd7 2.8178(17) . ? Te10 Cd6 2.8570(18) . ? Te10 Cd9 2.8986(16) . ? Te11 Zn4 2.612(2) . ? Te11 Cd5 2.8360(17) . ? Te11 Cd8 2.8656(19) . ? Te11 Cd10 2.8784(18) . ? Te12 Cd7 2.7466(17) . ? Te12 Cd11 2.7610(18) . ? Te12 Cd8 2.8017(18) . ? Te13 Cd5 2.7437(17) . ? Te13 Cd11 2.7633(19) . ? Te13 Cd6 2.7971(18) . ? Te14 C39 2.176(19) . ? Te14 Cd9 2.8391(19) . ? Te14 Cd6 2.9334(17) . ? Te15 C45 2.16(2) . ? Te15 Cd10 2.850(2) . ? Te15 Cd8 2.9249(18) . ? Te16 C51 2.14(2) . ? Te16 Cd10 2.8772(18) . ? Te16 Cd11 2.9071(18) . ? Te17 C57 2.121(17) . ? Te17 Cd9 2.8556(18) . ? Te17 Cd11 2.9120(18) . ? Te18 C63 2.10(2) . ? Te18 Cd9 2.760(2) . ? Te19 Te20 1.109(19) . ? Te19 C69 1.97(3) . ? Te19 Cd10 2.725(2) . ? Te20 C69 1.07(3) . ? Te20 C74 1.98(4) . ? Te20 C70 2.29(4) . ? Te20 Cd10 2.921(19) . ? Cd1 O1 2.6359(17) . ? Zn1 N1 2.215(17) . ? Zn1 N2 2.248(17) . ? Zn2 N3 2.157(17) . ? Zn2 N4 2.183(15) . ? Zn3 N6 2.187(15) . ? Zn3 N5 2.218(15) . ? Zn4 N8 2.146(16) . ? Zn4 N7 2.172(17) . ? Zn5 N10 2.214(15) . ? Zn5 N9 2.236(15) . ? O1 C34 1.3699 . ? O1 C31 1.4204 . ? N1 C1 1.39(3) . ? N1 C4 1.48(3) . ? N1 C3 1.53(3) . ? N2 C5 1.42(3) . ? N2 C6 1.48(3) . ? N2 C2 1.54(3) . ? N3 C9 1.42(3) . ? N3 C10 1.48(2) . ? N3 C7 1.54(3) . ? N4 C8 1.48(2) . ? N4 C12 1.50(2) . ? N4 C11 1.51(2) . ? N5 C15 1.47(2) . ? N5 C16 1.49(3) . ? N5 C13 1.56(2) . ? N6 C17 1.45(2) . ? N6 C14 1.47(2) . ? N6 C18 1.51(2) . ? N7 C22 1.45(3) . ? N7 C21 1.47(3) . ? N7 C19 1.52(3) . ? N8 C23 1.47(2) . ? N8 C20 1.48(2) . ? N8 C24 1.49(2) . ? N9 C27 1.42(3) . ? N9 C25 1.47(2) . ? N9 C28 1.52(2) . ? N10 C30 1.46(2) . ? N10 C26 1.47(2) . ? N10 C29 1.53(2) . ? C1 C2 1.44(3) . ? C7 C8 1.47(3) . ? C13 C14 1.46(3) . ? C19 C20 1.49(3) . ? C25 C26 1.50(3) . ? C31 C32 1.6461 . ? C32 C33 1.6977 . ? C33 C34 1.1235 . ? C39 C44 1.41(3) . ? C39 C40 1.43(3) . ? C40 C41 1.37(3) . ? C41 C42 1.40(3) . ? C42 C43 1.33(3) . ? C43 C44 1.46(3) . ? C45 C50 1.38(3) . ? C45 C46 1.38(2) . ? C46 C47 1.41(3) . ? C47 C48 1.36(3) . ? C48 C49 1.44(3) . ? C49 C50 1.44(3) . ? C51 C52 1.38(3) . ? C51 C56 1.42(3) . ? C52 C53 1.51(4) . ? C53 C54 1.40(4) . ? C54 C55 1.39(4) . ? C55 C56 1.50(4) . ? C57 C58 1.39(2) . ? C57 C62 1.42(3) . ? C58 C59 1.41(3) . ? C59 C60 1.30(3) . ? C60 C61 1.36(3) . ? C61 C62 1.41(3) . ? C63 C68 1.38(3) . ? C63 C64 1.45(3) . ? C64 C65 1.42(3) . ? C65 C66 1.41(3) . ? C66 C67 1.35(3) . ? C67 C68 1.48(3) . ? C69 C74 1.37(4) . ? C69 C70 1.45(4) . ? C70 C71 1.51(4) . ? C71 C72 1.56(4) . ? C72 C73 1.46(4) . ? C73 C74 1.57(4) . ? O2 C78 1.2955 . ? O2 C75 1.4186 . ? C75 C76 1.55885(10) . ? C76 C77 1.1871 . ? C77 C78 1.5959 . ? C79 C80 1.7462 . ? C79 C79 1.9353 2_656 ? C80 C81 1.2116 . ? 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 Zn1 Te1 Cd1 99.16(7) . . ? Zn1 Te1 Cd2 95.53(6) . . ? Cd1 Te1 Cd2 89.57(5) . . ? Zn1 Te2 Cd3 96.47(6) . . ? Zn1 Te2 Cd4 96.15(6) . . ? Cd3 Te2 Cd4 82.69(5) . . ? Zn2 Te3 Cd3 96.29(6) . . ? Zn2 Te3 Cd2 96.69(6) . . ? Cd3 Te3 Cd2 80.88(5) . . ? Zn4 Te4 Cd1 98.14(6) . . ? Zn4 Te4 Cd4 97.48(6) . . ? Cd1 Te4 Cd4 86.67(5) . . ? Zn5 Te5 Cd6 96.37(6) . . ? Zn5 Te5 Cd2 94.13(6) . . ? Cd6 Te5 Cd2 94.21(5) . . ? Zn3 Te6 Cd3 97.54(6) . . ? Zn3 Te6 Cd7 90.24(6) . . ? Cd3 Te6 Cd7 82.45(5) . . ? Zn3 Te7 Cd8 95.09(6) . . ? Zn3 Te7 Cd4 96.13(6) . . ? Cd8 Te7 Cd4 93.72(5) . . ? Zn5 Te8 Cd1 102.22(7) . . ? Zn5 Te8 Cd5 90.68(6) . . ? Cd1 Te8 Cd5 87.52(5) . . ? Cd5 Te9 Cd7 107.87(5) . . ? Cd5 Te9 Cd4 110.75(5) . . ? Cd7 Te9 Cd4 107.91(5) . . ? Cd5 Te9 Cd2 105.50(5) . . ? Cd7 Te9 Cd2 112.39(5) . . ? Cd4 Te9 Cd2 112.35(5) . . ? Cd5 Te9 Cd3 176.07(6) . . ? Cd7 Te9 Cd3 72.24(4) . . ? Cd4 Te9 Cd3 72.70(4) . . ? Cd2 Te9 Cd3 71.09(4) . . ? Zn2 Te10 Cd7 99.45(6) . . ? Zn2 Te10 Cd6 106.03(7) . . ? Cd7 Te10 Cd6 99.85(5) . . ? Zn2 Te10 Cd9 132.08(7) . . ? Cd7 Te10 Cd9 127.46(5) . . ? Cd6 Te10 Cd9 77.86(5) . . ? Zn4 Te11 Cd5 98.78(6) . . ? Zn4 Te11 Cd8 108.12(7) . . ? Cd5 Te11 Cd8 101.52(5) . . ? Zn4 Te11 Cd10 130.53(7) . . ? Cd5 Te11 Cd10 129.05(6) . . ? Cd8 Te11 Cd10 77.36(5) . . ? Cd7 Te12 Cd11 92.57(5) . . ? Cd7 Te12 Cd8 89.37(5) . . ? Cd11 Te12 Cd8 100.89(6) . . ? Cd5 Te13 Cd11 94.47(5) . . ? Cd5 Te13 Cd6 90.89(5) . . ? Cd11 Te13 Cd6 100.94(6) . . ? C39 Te14 Cd9 99.5(5) . . ? C39 Te14 Cd6 106.3(5) . . ? Cd9 Te14 Cd6 77.57(5) . . ? C45 Te15 Cd10 100.5(5) . . ? C45 Te15 Cd8 104.9(5) . . ? Cd10 Te15 Cd8 76.87(5) . . ? C51 Te16 Cd10 92.7(6) . . ? C51 Te16 Cd11 103.5(6) . . ? Cd10 Te16 Cd11 101.86(5) . . ? C57 Te17 Cd9 95.1(5) . . ? C57 Te17 Cd11 100.7(5) . . ? Cd9 Te17 Cd11 103.83(5) . . ? C63 Te18 Cd9 90.3(6) . . ? Te20 Te19 C69 25.0(12) . . ? Te20 Te19 Cd10 88.8(9) . . ? C69 Te19 Cd10 108.1(8) . . ? C69 Te20 Te19 129(2) . . ? C69 Te20 C74 41.2(19) . . ? Te19 Te20 C74 139.9(16) . . ? C69 Te20 C70 28.5(19) . . ? Te19 Te20 C70 116.0(14) . . ? C74 Te20 C70 69.0(14) . . ? C69 Te20 Cd10 142(2) . . ? Te19 Te20 Cd10 68.9(9) . . ? C74 Te20 Cd10 147.7(12) . . ? C70 Te20 Cd10 117.2(10) . . ? O1 Cd1 Te4 87.13(5) . . ? O1 Cd1 Te8 92.78(6) . . ? Te4 Cd1 Te8 120.80(6) . . ? O1 Cd1 Te1 99.97(6) . . ? Te4 Cd1 Te1 122.38(7) . . ? Te8 Cd1 Te1 115.88(6) . . ? Te5 Cd2 Te3 112.52(6) . . ? Te5 Cd2 Te1 113.30(6) . . ? Te3 Cd2 Te1 113.29(5) . . ? Te5 Cd2 Te9 108.75(5) . . ? Te3 Cd2 Te9 104.86(5) . . ? Te1 Cd2 Te9 103.22(5) . . ? Te6 Cd3 Te2 119.27(6) . . ? Te6 Cd3 Te3 118.24(6) . . ? Te2 Cd3 Te3 121.08(6) . . ? Te6 Cd3 Te9 94.35(5) . . ? Te2 Cd3 Te9 92.95(5) . . ? Te3 Cd3 Te9 94.51(5) . . ? Te7 Cd4 Te4 113.92(6) . . ? Te7 Cd4 Te2 110.56(6) . . ? Te4 Cd4 Te2 114.07(5) . . ? Te7 Cd4 Te9 107.87(5) . . ? Te4 Cd4 Te9 106.80(5) . . ? Te2 Cd4 Te9 102.74(5) . . ? Te13 Cd5 Te8 114.70(6) . . ? Te13 Cd5 Te11 112.70(6) . . ? Te8 Cd5 Te11 112.60(6) . . ? Te13 Cd5 Te9 110.77(6) . . ? Te8 Cd5 Te9 106.61(5) . . ? Te11 Cd5 Te9 98.02(5) . . ? Te5 Cd6 Te13 120.42(6) . . ? Te5 Cd6 Te10 113.28(5) . . ? Te13 Cd6 Te10 114.86(6) . . ? Te5 Cd6 Te14 111.80(5) . . ? Te13 Cd6 Te14 93.90(5) . . ? Te10 Cd6 Te14 98.14(5) . . ? Te12 Cd7 Te6 114.97(6) . . ? Te12 Cd7 Te10 114.45(5) . . ? Te6 Cd7 Te10 109.16(6) . . ? Te12 Cd7 Te9 112.46(6) . . ? Te6 Cd7 Te9 104.80(5) . . ? Te10 Cd7 Te9 99.53(5) . . ? Te7 Cd8 Te12 121.70(6) . . ? Te7 Cd8 Te11 113.16(6) . . ? Te12 Cd8 Te11 113.95(6) . . ? Te7 Cd8 Te15 111.52(6) . . ? Te12 Cd8 Te15 93.41(5) . . ? Te11 Cd8 Te15 98.43(5) . . ? Te18 Cd9 Te14 118.96(6) . . ? Te18 Cd9 Te17 112.78(6) . . ? Te14 Cd9 Te17 105.13(6) . . ? Te18 Cd9 Te10 114.01(6) . . ? Te14 Cd9 Te10 99.37(5) . . ? Te17 Cd9 Te10 104.88(5) . . ? Te19 Cd10 Te15 119.02(7) . . ? Te19 Cd10 Te16 99.75(6) . . ? Te15 Cd10 Te16 108.06(6) . . ? Te19 Cd10 Te11 123.95(8) . . ? Te15 Cd10 Te11 99.90(5) . . ? Te16 Cd10 Te11 104.79(5) . . ? Te19 Cd10 Te20 22.3(4) . . ? Te15 Cd10 Te20 122.5(3) . . ? Te16 Cd10 Te20 115.6(4) . . ? Te11 Cd10 Te20 103.0(4) . . ? Te12 Cd11 Te13 133.54(6) . . ? Te12 Cd11 Te16 102.19(5) . . ? Te13 Cd11 Te16 105.08(6) . . ? Te12 Cd11 Te17 104.94(6) . . ? Te13 Cd11 Te17 101.47(5) . . ? Te16 Cd11 Te17 107.93(5) . . ? N1 Zn1 N2 83.4(6) . . ? N1 Zn1 Te2 107.4(5) . . ? N2 Zn1 Te2 108.9(5) . . ? N1 Zn1 Te1 109.1(5) . . ? N2 Zn1 Te1 107.2(5) . . ? Te2 Zn1 Te1 130.71(8) . . ? N3 Zn2 N4 85.4(6) . . ? N3 Zn2 Te3 109.2(4) . . ? N4 Zn2 Te3 110.3(4) . . ? N3 Zn2 Te10 109.7(4) . . ? N4 Zn2 Te10 108.7(4) . . ? Te3 Zn2 Te10 126.04(9) . . ? N6 Zn3 N5 84.0(5) . . ? N6 Zn3 Te6 107.4(4) . . ? N5 Zn3 Te6 105.5(4) . . ? N6 Zn3 Te7 108.4(4) . . ? N5 Zn3 Te7 106.4(4) . . ? Te6 Zn3 Te7 133.86(8) . . ? N8 Zn4 N7 85.3(6) . . ? N8 Zn4 Te4 108.7(4) . . ? N7 Zn4 Te4 113.3(4) . . ? N8 Zn4 Te11 111.9(4) . . ? N7 Zn4 Te11 106.8(4) . . ? Te4 Zn4 Te11 124.15(9) . . ? N10 Zn5 N9 82.4(5) . . ? N10 Zn5 Te5 108.6(4) . . ? N9 Zn5 Te5 105.8(4) . . ? N10 Zn5 Te8 107.0(4) . . ? N9 Zn5 Te8 107.7(4) . . ? Te5 Zn5 Te8 133.58(8) . . ? C34 O1 C31 102.348(3) . . ? C34 O1 Cd1 132.17(3) . . ? C31 O1 Cd1 120.53(3) . . ? C1 N1 C4 116(2) . . ? C1 N1 C3 108(2) . . ? C4 N1 C3 101.5(18) . . ? C1 N1 Zn1 106.7(16) . . ? C4 N1 Zn1 114.3(13) . . ? C3 N1 Zn1 110.9(14) . . ? C5 N2 C6 112.9(19) . . ? C5 N2 C2 109.0(18) . . ? C6 N2 C2 114.5(19) . . ? C5 N2 Zn1 111.1(13) . . ? C6 N2 Zn1 110.2(14) . . ? C2 N2 Zn1 98.4(14) . . ? C9 N3 C10 111.5(17) . . ? C9 N3 C7 105.6(17) . . ? C10 N3 C7 110.4(16) . . ? C9 N3 Zn2 112.6(14) . . ? C10 N3 Zn2 114.7(13) . . ? C7 N3 Zn2 101.2(12) . . ? C8 N4 C12 109.3(15) . . ? C8 N4 C11 110.7(15) . . ? C12 N4 C11 106.4(15) . . ? C8 N4 Zn2 104.6(12) . . ? C12 N4 Zn2 114.3(11) . . ? C11 N4 Zn2 111.6(11) . . ? C15 N5 C16 106.8(16) . . ? C15 N5 C13 113.6(15) . . ? C16 N5 C13 106.5(16) . . ? C15 N5 Zn3 114.7(12) . . ? C16 N5 Zn3 112.4(13) . . ? C13 N5 Zn3 102.7(11) . . ? C17 N6 C14 111.2(16) . . ? C17 N6 C18 103.4(15) . . ? C14 N6 C18 105.5(15) . . ? C17 N6 Zn3 116.9(12) . . ? C14 N6 Zn3 104.7(12) . . ? C18 N6 Zn3 114.7(12) . . ? C22 N7 C21 109.7(17) . . ? C22 N7 C19 106.7(17) . . ? C21 N7 C19 111.0(17) . . ? C22 N7 Zn4 117.5(14) . . ? C21 N7 Zn4 109.0(13) . . ? C19 N7 Zn4 102.7(13) . . ? C23 N8 C20 113.2(16) . . ? C23 N8 C24 106.4(15) . . ? C20 N8 C24 110.7(15) . . ? C23 N8 Zn4 111.5(12) . . ? C20 N8 Zn4 102.6(12) . . ? C24 N8 Zn4 112.5(12) . . ? C27 N9 C25 108.6(17) . . ? C27 N9 C28 110.5(15) . . ? C25 N9 C28 108.6(15) . . ? C27 N9 Zn5 113.4(13) . . ? C25 N9 Zn5 103.3(12) . . ? C28 N9 Zn5 112.1(11) . . ? C30 N10 C26 112.5(16) . . ? C30 N10 C29 107.3(15) . . ? C26 N10 C29 108.9(16) . . ? C30 N10 Zn5 110.2(12) . . ? C26 N10 Zn5 103.9(11) . . ? C29 N10 Zn5 114.1(12) . . ? N1 C1 C2 112(2) . . ? C1 C2 N2 118(2) . . ? C8 C7 N3 112.3(18) . . ? C7 C8 N4 113.0(18) . . ? C14 C13 N5 113.6(18) . . ? C13 C14 N6 112.4(19) . . ? C20 C19 N7 109.6(19) . . ? N8 C20 C19 111.4(18) . . ? N9 C25 C26 111.2(18) . . ? N10 C26 C25 110.7(18) . . ? O1 C31 C32 111.194(3) . . ? C31 C32 C33 89.126(3) . . ? C34 C33 C32 111.738(3) . . ? C33 C34 O1 121.911(3) . . ? C44 C39 C40 121.9(19) . . ? C44 C39 Te14 120.4(16) . . ? C40 C39 Te14 117.7(14) . . ? C41 C40 C39 117.1(19) . . ? C40 C41 C42 121(2) . . ? C43 C42 C41 124(3) . . ? C42 C43 C44 118(3) . . ? C39 C44 C43 118(2) . . ? C50 C45 C46 122.0(19) . . ? C50 C45 Te15 116.8(15) . . ? C46 C45 Te15 121.2(15) . . ? C45 C46 C47 119.8(19) . . ? C48 C47 C46 121(2) . . ? C47 C48 C49 119(2) . . ? C48 C49 C50 120(2) . . ? C45 C50 C49 118(2) . . ? C52 C51 C56 127(2) . . ? C52 C51 Te16 115.9(19) . . ? C56 C51 Te16 116.8(18) . . ? C51 C52 C53 120(3) . . ? C54 C53 C52 115(3) . . ? C55 C54 C53 122(3) . . ? C54 C55 C56 125(3) . . ? C51 C56 C55 109(2) . . ? C58 C57 C62 117.5(17) . . ? C58 C57 Te17 122.2(14) . . ? C62 C57 Te17 120.3(14) . . ? C57 C58 C59 120(2) . . ? C60 C59 C58 119(2) . . ? C59 C60 C61 125(2) . . ? C60 C61 C62 117(2) . . ? C61 C62 C57 121(2) . . ? C68 C63 C64 118(2) . . ? C68 C63 Te18 121.2(17) . . ? C64 C63 Te18 120.8(17) . . ? C65 C64 C63 125(2) . . ? C66 C65 C64 115(2) . . ? C67 C66 C65 121(2) . . ? C66 C67 C68 124(2) . . ? C63 C68 C67 116(2) . . ? Te20 C69 C74 108(3) . . ? Te20 C69 C70 131(3) . . ? C74 C69 C70 119(3) . . ? Te20 C69 Te19 26.0(14) . . ? C74 C69 Te19 121(2) . . ? C70 C69 Te19 119(2) . . ? C69 C70 C71 131(3) . . ? C69 C70 Te20 20.7(14) . . ? C71 C70 Te20 151(2) . . ? C70 C71 C72 103(3) . . ? C73 C72 C71 129(3) . . ? C72 C73 C74 114(3) . . ? C69 C74 C73 120(3) . . ? C69 C74 Te20 30.9(15) . . ? C73 C74 Te20 149(3) . . ? C78 O2 C75 112.124(3) . . ? O2 C75 C76 99.800(3) . . ? C77 C76 C75 112.352(2) . . ? C76 C77 C78 106.918(2) . . ? O2 C78 C77 103.347(3) . . ? C80 C79 C79 101.703(4) . 2_656 ? C81 C80 C79 94.228(4) . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 2.161 _refine_diff_density_min -1.839 _refine_diff_density_rms 0.280 data_COMPLEX_1 _database_code_depnum_ccdc_archive 'CCDC 191273' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C86 H150 Cd11 N10 O5 Se19 Zn5' _chemical_formula_weight 4467.65 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' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 '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 Orthorhombic _symmetry_space_group_name_H-M Pbca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 17.3933(14) _cell_length_b 36.592(3) _cell_length_c 46.151(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 29373(4) _cell_formula_units_Z 8 _cell_measurement_temperature 150(1) _cell_measurement_reflns_used 9493 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 22.99 _exptl_crystal_description Prism _exptl_crystal_colour 'Pale yellow' _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.021 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 16800 _exptl_absorpt_coefficient_mu 7.103 _exptl_absorpt_correction_type Integration _exptl_absorpt_correction_T_min 0.2760 _exptl_absorpt_correction_T_max 0.4846 _exptl_absorpt_process_details 'face-indexed analytical' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX' _diffrn_measurement_method Omega _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 131518 _diffrn_reflns_av_R_equivalents 0.1765 _diffrn_reflns_av_sigmaI/netI 0.1676 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -40 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_l_min -48 _diffrn_reflns_limit_l_max 50 _diffrn_reflns_theta_min 1.37 _diffrn_reflns_theta_max 22.99 _reflns_number_total 20404 _reflns_number_gt 10726 _reflns_threshold_expression >2sigma(I) _computing_data_collection SMART _computing_cell_refinement SAINT _computing_data_reduction SAINT _computing_structure_solution SHELXTL _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material 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^)+(0.0750P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 20404 _refine_ls_number_parameters 615 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1625 _refine_ls_R_factor_gt 0.0927 _refine_ls_wR_factor_ref 0.2183 _refine_ls_wR_factor_gt 0.2018 _refine_ls_goodness_of_fit_ref 1.176 _refine_ls_restrained_S_all 1.176 _refine_ls_shift/su_max 0.002 _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 Cd1 Cd 0.54448(11) 0.26883(6) 0.07093(4) 0.0427(6) Uani 1 1 d . . . Cd2 Cd 0.53322(10) 0.36036(6) 0.10772(4) 0.0392(5) Uani 1 1 d . . . Cd3 Cd 0.56343(10) 0.34110(6) 0.18608(4) 0.0417(6) Uani 1 1 d . . . Cd4 Cd 0.50825(10) 0.25234(5) 0.14893(4) 0.0345(5) Uani 1 1 d . . . Cd5 Cd 0.34081(10) 0.29193(5) 0.08506(4) 0.0329(5) Uani 1 1 d . . . Cd6 Cd 0.32626(10) 0.39154(6) 0.09372(4) 0.0375(5) Uani 1 1 d . . . Cd7 Cd 0.35247(9) 0.33803(5) 0.17117(4) 0.0310(5) Uani 1 1 d . . . Cd8 Cd 0.29161(10) 0.24339(5) 0.16336(4) 0.0311(5) Uani 1 1 d . . . Cd9 Cd 0.19563(11) 0.43731(6) 0.13775(5) 0.0445(6) Uani 1 1 d . . . Cd10 Cd 0.14768(10) 0.20950(5) 0.11980(4) 0.0343(5) Uani 1 1 d . . . Cd11 Cd 0.16892(10) 0.32456(5) 0.12793(4) 0.0302(5) Uani 1 1 d . . . Se1 Se 0.64094(14) 0.32057(8) 0.08260(6) 0.0407(8) Uani 1 1 d . . . Se2 Se 0.63256(14) 0.28077(8) 0.17328(6) 0.0387(7) Uani 1 1 d . . . Se3 Se 0.58087(14) 0.39787(8) 0.15288(6) 0.0422(8) Uani 1 1 d . . . Se4 Se 0.53713(14) 0.21069(8) 0.10315(6) 0.0396(7) Uani 1 1 d . . . Se5 Se 0.45887(15) 0.40063(8) 0.06951(6) 0.0438(8) Uani 1 1 d . . . Se6 Se 0.44034(14) 0.33609(8) 0.21747(6) 0.0369(7) Uani 1 1 d . . . Se7 Se 0.41759(14) 0.22052(8) 0.18702(6) 0.0355(7) Uani 1 1 d . . . Se8 Se 0.42666(14) 0.28340(8) 0.03859(6) 0.0387(7) Uani 1 1 d . . . Se9 Se 0.43503(13) 0.31050(7) 0.12793(5) 0.0291(6) Uani 1 1 d . . . Se10 Se 0.33241(14) 0.40495(7) 0.15059(6) 0.0347(7) Uani 1 1 d . . . Se11 Se 0.29299(13) 0.22843(7) 0.10642(6) 0.0331(7) Uani 1 1 d . . . Se12 Se 0.22250(13) 0.30416(7) 0.17771(5) 0.0277(6) Uani 1 1 d . . . Se13 Se 0.23234(14) 0.33953(7) 0.07857(5) 0.0313(7) Uani 1 1 d . . . Se14 Se 0.21868(16) 0.44603(8) 0.08072(7) 0.0487(8) Uani 1 1 d . . . Se15 Se 0.16062(14) 0.20199(7) 0.17744(6) 0.0339(7) Uani 1 1 d . . . Se16 Se 0.06337(13) 0.26980(7) 0.12207(6) 0.0323(7) Uani 1 1 d . . . Se17 Se 0.08659(14) 0.38789(8) 0.12921(6) 0.0361(7) Uani 1 1 d . . . Se18 Se 0.1874(2) 0.48762(10) 0.17538(8) 0.0754(11) Uani 1 1 d . . . Se19 Se 0.10982(18) 0.15431(8) 0.08912(7) 0.0523(9) Uani 1 1 d . . . Zn1 Zn 0.69037(15) 0.29641(9) 0.12706(6) 0.0374(8) Uani 1 1 d . . . Zn2 Zn 0.46025(16) 0.42915(8) 0.15893(6) 0.0323(8) Uani 1 1 d . . . Zn3 Zn 0.43065(13) 0.26986(8) 0.22185(5) 0.0211(7) Uani 1 1 d . . . Zn4 Zn 0.40613(15) 0.19067(8) 0.09880(6) 0.0312(8) Uani 1 1 d . . . Zn5 Zn 0.44814(14) 0.34973(7) 0.03564(6) 0.0243(7) Uani 1 1 d . . . O1 O 0.6312(10) 0.2445(5) 0.0295(4) 0.055(5) Uiso 1 1 d . . . O2 O 0.6538(11) 0.3643(5) 0.2257(4) 0.059(6) Uiso 1 1 d . . . N1 N 0.7719(13) 0.2508(6) 0.1189(5) 0.052(6) Uiso 1 1 d . . . N2 N 0.7989(14) 0.3252(7) 0.1358(6) 0.069(8) Uiso 1 1 d . . . N3 N 0.4768(12) 0.4821(6) 0.1412(5) 0.050(6) Uiso 1 1 d . . . N4 N 0.4515(12) 0.4582(6) 0.1992(5) 0.050(6) Uiso 1 1 d . . . N5 N 0.5128(12) 0.2474(6) 0.2533(5) 0.042(6) Uiso 1 1 d . . . N6 N 0.3450(11) 0.2610(5) 0.2561(4) 0.032(5) Uiso 1 1 d . . . N7 N 0.3810(12) 0.1608(6) 0.0593(5) 0.043(6) Uiso 1 1 d . . . N8 N 0.3963(11) 0.1388(5) 0.1200(4) 0.034(5) Uiso 1 1 d . . . N9 N 0.5416(13) 0.3602(7) 0.0035(5) 0.058(7) Uiso 1 1 d . . . N10 N 0.3732(13) 0.3689(6) -0.0002(5) 0.052(7) Uiso 1 1 d . . . C1 C 0.849(2) 0.2693(10) 0.1189(8) 0.086(11) Uiso 1 1 d . . . C2 C 0.8535(17) 0.2972(9) 0.1441(7) 0.064(9) Uiso 1 1 d . . . C3 C 0.7602(19) 0.2372(9) 0.0877(7) 0.075(10) Uiso 1 1 d . . . C4 C 0.7579(18) 0.2205(9) 0.1404(7) 0.068(10) Uiso 1 1 d . . . C5 C 0.7905(16) 0.3492(8) 0.1620(6) 0.054(8) Uiso 1 1 d . . . C6 C 0.824(2) 0.3475(10) 0.1126(8) 0.096(12) Uiso 1 1 d . . . C7 C 0.4961(18) 0.5060(9) 0.1661(7) 0.067(10) Uiso 1 1 d . . . C8 C 0.4435(18) 0.4970(9) 0.1915(7) 0.074(10) Uiso 1 1 d . . . C9 C 0.5375(18) 0.4817(9) 0.1173(7) 0.074(10) Uiso 1 1 d . . . C10 C 0.4045(17) 0.4954(8) 0.1257(6) 0.060(9) Uiso 1 1 d . . . C11 C 0.5218(17) 0.4521(9) 0.2184(7) 0.066(9) Uiso 1 1 d . . . C12 C 0.3800(15) 0.4485(7) 0.2169(6) 0.047(8) Uiso 1 1 d . . . C13 C 0.4624(18) 0.2316(8) 0.2768(7) 0.063(9) Uiso 1 1 d . . . C14 C 0.393(2) 0.2541(10) 0.2826(8) 0.084(11) Uiso 1 1 d . . . C15 C 0.5600(16) 0.2167(8) 0.2419(6) 0.057(9) Uiso 1 1 d . . . C16 C 0.5652(15) 0.2786(8) 0.2662(6) 0.049(8) Uiso 1 1 d . . . C17 C 0.2955(17) 0.2303(8) 0.2504(7) 0.065(9) Uiso 1 1 d . . . C18 C 0.2969(18) 0.2930(9) 0.2619(7) 0.069(10) Uiso 1 1 d . . . C19 C 0.3532(17) 0.1254(9) 0.0702(7) 0.067(10) Uiso 1 1 d . . . C20 C 0.4002(18) 0.1102(9) 0.0961(7) 0.071(10) Uiso 1 1 d . . . C21 C 0.3194(15) 0.1781(7) 0.0409(6) 0.046(8) Uiso 1 1 d . . . C22 C 0.4525(17) 0.1572(8) 0.0411(7) 0.063(9) Uiso 1 1 d . . . C23 C 0.4589(15) 0.1301(7) 0.1399(6) 0.046(8) Uiso 1 1 d . . . C24 C 0.3230(16) 0.1332(8) 0.1351(6) 0.056(8) Uiso 1 1 d . . . C25 C 0.501(2) 0.3842(10) -0.0200(8) 0.091(12) Uiso 1 1 d . . . C26 C 0.426(2) 0.3699(9) -0.0279(8) 0.081(11) Uiso 1 1 d . . . C27 C 0.5741(17) 0.3243(8) -0.0072(7) 0.061(9) Uiso 1 1 d . . . C28 C 0.601(2) 0.3845(10) 0.0165(7) 0.082(11) Uiso 1 1 d . . . C29 C 0.3064(17) 0.3418(8) -0.0055(6) 0.060(9) Uiso 1 1 d . . . C30 C 0.3467(18) 0.4061(9) 0.0053(7) 0.076(10) Uiso 1 1 d . . . C31 C 0.7107(18) 0.2536(9) 0.0190(7) 0.069(10) Uiso 1 1 d . . . C32 C 0.7016(18) 0.2514(9) -0.0141(7) 0.070(10) Uiso 1 1 d . . . C33 C 0.645(2) 0.2239(11) -0.0161(8) 0.098(13) Uiso 1 1 d . . . C34 C 0.5998(18) 0.2186(9) 0.0123(7) 0.066(9) Uiso 1 1 d . . . C35 C 0.7117(19) 0.3943(9) 0.2209(7) 0.078(11) Uiso 1 1 d . . . C36 C 0.725(3) 0.4055(14) 0.2536(12) 0.15(2) Uiso 1 1 d . . . C37 C 0.670(2) 0.3972(11) 0.2746(9) 0.109(14) Uiso 1 1 d . . . C38 C 0.6357(19) 0.3643(10) 0.2569(8) 0.081(11) Uiso 1 1 d . . . C39 C 0.2607(12) 0.4930(4) 0.0752(5) 0.055(8) Uiso 1 1 d G . . C40 C 0.2526(10) 0.5223(6) 0.0941(4) 0.045(8) Uiso 1 1 d G . . C41 C 0.2836(13) 0.5561(5) 0.0871(5) 0.062(9) Uiso 1 1 d G . . C42 C 0.3226(15) 0.5607(6) 0.0610(6) 0.140(18) Uiso 1 1 d G . . C43 C 0.3307(16) 0.5314(9) 0.0421(5) 0.23(3) Uiso 1 1 d G . . C44 C 0.2997(16) 0.4976(7) 0.0492(5) 0.149(19) Uiso 1 1 d G . . C45 C 0.1860(10) 0.1515(4) 0.1850(4) 0.034(7) Uiso 1 1 d G . . C46 C 0.2352(11) 0.1429(5) 0.2077(4) 0.070(10) Uiso 1 1 d G . . C47 C 0.2540(11) 0.1066(6) 0.2132(4) 0.088(12) Uiso 1 1 d G . . C48 C 0.2235(12) 0.0790(4) 0.1960(5) 0.064(9) Uiso 1 1 d G . . C49 C 0.1743(12) 0.0877(5) 0.1733(4) 0.064(9) Uiso 1 1 d G . . C50 C 0.1555(10) 0.1240(6) 0.1678(4) 0.075(10) Uiso 1 1 d G . . C51 C 0.0146(13) 0.2752(6) 0.0844(5) 0.027(6) Uiso 1 1 d . . . C52 C -0.0003(14) 0.3094(7) 0.0765(6) 0.040(7) Uiso 1 1 d . . . C53 C -0.044(2) 0.3147(9) 0.0514(8) 0.081(11) Uiso 1 1 d . . . C54 C -0.0729(18) 0.2816(9) 0.0355(7) 0.070(10) Uiso 1 1 d . . . C55 C -0.0552(15) 0.2469(7) 0.0442(6) 0.045(8) Uiso 1 1 d . . . C56 C -0.0163(14) 0.2460(7) 0.0698(5) 0.035(7) Uiso 1 1 d . . . C57 C 0.0245(13) 0.3931(7) 0.1631(5) 0.031(6) Uiso 1 1 d . . . C58 C 0.0130(15) 0.3612(7) 0.1806(6) 0.043(7) Uiso 1 1 d . . . C59 C -0.0374(17) 0.3629(9) 0.2051(7) 0.065(9) Uiso 1 1 d . . . C60 C -0.0716(14) 0.3971(7) 0.2127(6) 0.042(7) Uiso 1 1 d . . . C61 C -0.0554(18) 0.4280(9) 0.1959(7) 0.072(10) Uiso 1 1 d . . . C62 C -0.0068(17) 0.4250(8) 0.1689(7) 0.062(9) Uiso 1 1 d . . . C63 C 0.0935(11) 0.5105(7) 0.1659(7) 0.092(12) Uiso 1 1 d G . . C64 C 0.0646(17) 0.5107(7) 0.1378(6) 0.113(15) Uiso 1 1 d G . . C65 C -0.0076(19) 0.5254(8) 0.1322(5) 0.20(3) Uiso 1 1 d G . . C66 C -0.0510(12) 0.5399(7) 0.1548(7) 0.098(13) Uiso 1 1 d G . . C67 C -0.0222(16) 0.5396(7) 0.1829(6) 0.118(15) Uiso 1 1 d G . . C68 C 0.0501(17) 0.5249(8) 0.1884(5) 0.121(15) Uiso 1 1 d G . . C69 C 0.0178(9) 0.1385(6) 0.1075(4) 0.052(8) Uiso 1 1 d G . . C70 C -0.0190(12) 0.1606(4) 0.1277(5) 0.072(10) Uiso 1 1 d G . . C71 C -0.0860(12) 0.1485(6) 0.1411(4) 0.076(11) Uiso 1 1 d G . . C72 C -0.1160(10) 0.1144(7) 0.1343(5) 0.105(13) Uiso 1 1 d G . . C73 C -0.0791(14) 0.0923(5) 0.1141(5) 0.090(12) Uiso 1 1 d G . . C74 C -0.0122(13) 0.1044(6) 0.1007(4) 0.089(12) Uiso 1 1 d G . . O75 O 0.6338 0.1573 0.1865 0.310(17) Uiso 1 1 d . . . C76 C 0.6613 0.1348 0.1659 0.310(17) Uiso 1 1 d . . . C77 C 0.7225 0.1112 0.1719 0.310(17) Uiso 1 1 d . . . C78 C 0.7209 0.1096 0.2020 0.310(17) Uiso 1 1 d . . . C79 C 0.6808 0.1496 0.2096 0.310(17) Uiso 1 1 d . . . O80 O 0.2290 0.0226 0.2673 0.36(2) Uiso 1 1 d . . . C81 C 0.3076 0.0317 0.2701 0.36(2) Uiso 1 1 d . . . C82 C 0.3409 0.0200 0.2931 0.36(2) Uiso 1 1 d . . . C83 C 0.2984 0.0191 0.3174 0.36(2) Uiso 1 1 d . . . C84 C 0.2223 0.0007 0.2921 0.36(2) Uiso 1 1 d . . . O85 O 0.4250 0.1415 0.2731 0.289(16) Uiso 1 1 d . . . C86 C 0.4823 0.1217 0.2884 0.289(16) Uiso 1 1 d . . . C87 C 0.4959 0.1092 0.2399 0.289(16) Uiso 1 1 d . . . C88 C 0.4334 0.1338 0.2431 0.289(16) Uiso 1 1 d . . . C89 C 0.5261 0.1017 0.2678 0.289(16) 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 Cd1 0.0272(11) 0.0602(15) 0.0407(14) -0.0030(11) -0.0005(10) -0.0026(11) Cd2 0.0279(11) 0.0542(15) 0.0354(13) -0.0027(11) 0.0047(9) -0.0065(10) Cd3 0.0275(11) 0.0560(15) 0.0415(14) -0.0001(11) 0.0055(10) -0.0039(10) Cd4 0.0189(10) 0.0519(14) 0.0327(12) 0.0012(10) 0.0003(9) 0.0020(9) Cd5 0.0237(10) 0.0495(14) 0.0256(11) -0.0037(10) 0.0037(9) 0.0019(10) Cd6 0.0330(11) 0.0468(14) 0.0327(12) -0.0030(10) 0.0071(9) -0.0046(10) Cd7 0.0188(10) 0.0470(14) 0.0272(12) -0.0023(9) -0.0002(8) -0.0047(9) Cd8 0.0200(10) 0.0422(14) 0.0311(12) -0.0031(9) -0.0010(9) 0.0006(9) Cd9 0.0337(12) 0.0456(15) 0.0543(15) -0.0001(11) 0.0137(10) 0.0011(10) Cd10 0.0225(10) 0.0446(13) 0.0359(12) -0.0026(10) -0.0040(9) 0.0005(9) Cd11 0.0194(9) 0.0451(13) 0.0261(12) -0.0046(9) -0.0006(8) 0.0008(9) Se1 0.0242(14) 0.063(2) 0.0345(18) -0.0064(15) 0.0062(13) -0.0040(14) Se2 0.0214(14) 0.058(2) 0.0370(18) 0.0017(14) -0.0027(12) -0.0039(13) Se3 0.0277(15) 0.059(2) 0.0402(18) -0.0017(15) 0.0046(13) -0.0124(14) Se4 0.0252(14) 0.0503(19) 0.0434(18) -0.0030(15) 0.0038(13) 0.0057(14) Se5 0.0319(15) 0.059(2) 0.0407(18) 0.0056(15) 0.0108(14) -0.0030(15) Se6 0.0215(14) 0.061(2) 0.0283(16) -0.0017(14) -0.0008(12) -0.0046(13) Se7 0.0243(14) 0.0450(19) 0.0373(17) 0.0071(14) -0.0010(13) 0.0047(13) Se8 0.0282(14) 0.061(2) 0.0267(16) -0.0061(14) 0.0057(12) 0.0037(14) Se9 0.0186(13) 0.0434(18) 0.0254(15) -0.0013(12) 0.0012(11) 0.0005(12) Se10 0.0284(15) 0.0414(18) 0.0345(17) -0.0035(13) 0.0009(13) -0.0034(13) Se11 0.0234(14) 0.0453(19) 0.0307(16) -0.0017(13) 0.0070(12) 0.0022(13) Se12 0.0174(13) 0.0418(18) 0.0239(15) -0.0011(12) 0.0023(11) 0.0002(12) Se13 0.0246(14) 0.0441(18) 0.0251(16) -0.0019(13) 0.0009(12) 0.0016(13) Se14 0.0451(18) 0.051(2) 0.050(2) 0.0074(15) 0.0024(15) 0.0043(15) Se15 0.0268(14) 0.0421(18) 0.0329(17) -0.0020(13) 0.0045(12) -0.0021(13) Se16 0.0176(13) 0.0460(18) 0.0333(16) -0.0054(13) -0.0023(12) 0.0005(12) Se17 0.0280(15) 0.0457(19) 0.0347(17) 0.0030(14) 0.0077(13) 0.0044(13) Se18 0.069(2) 0.068(3) 0.089(3) -0.031(2) 0.012(2) -0.001(2) Se19 0.061(2) 0.052(2) 0.044(2) -0.0097(16) -0.0089(16) -0.0072(17) Zn1 0.0156(15) 0.061(2) 0.035(2) -0.0002(16) 0.0016(14) 0.0003(15) Zn2 0.0278(16) 0.037(2) 0.0322(19) -0.0022(15) -0.0006(14) -0.0109(15) Zn3 0.0092(13) 0.0369(19) 0.0172(16) -0.0004(13) -0.0038(12) -0.0010(13) Zn4 0.0197(15) 0.039(2) 0.035(2) -0.0051(15) 0.0043(13) 0.0019(14) Zn5 0.0212(15) 0.0317(19) 0.0199(17) -0.0041(13) 0.0074(12) -0.0023(13) _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 Se1 2.587(3) . ? Cd1 Se8 2.591(3) . ? Cd1 O1 2.593(19) . ? Cd1 Se4 2.599(4) . ? Cd2 Se3 2.630(3) . ? Cd2 Se5 2.637(4) . ? Cd2 Se1 2.641(3) . ? Cd2 Se9 2.667(3) . ? Cd3 O2 2.558(19) . ? Cd3 Se2 2.582(3) . ? Cd3 Se6 2.592(3) . ? Cd3 Se3 2.599(4) . ? Cd4 Se7 2.633(3) . ? Cd4 Se2 2.649(3) . ? Cd4 Se4 2.653(3) . ? Cd4 Se9 2.663(3) . ? Cd5 Se13 2.585(3) . ? Cd5 Se8 2.632(3) . ? Cd5 Se9 2.657(3) . ? Cd5 Se11 2.658(3) . ? Cd6 Se5 2.584(3) . ? Cd6 Se13 2.604(3) . ? Cd6 Se10 2.672(3) . ? Cd6 Se14 2.799(3) . ? Cd6 Cd9 3.478(3) . ? Cd7 Se12 2.595(3) . ? Cd7 Se6 2.628(3) . ? Cd7 Se10 2.649(3) . ? Cd7 Se9 2.657(3) . ? Cd8 Se7 2.587(3) . ? Cd8 Se12 2.613(3) . ? Cd8 Se11 2.684(3) . ? Cd8 Se15 2.812(3) . ? Cd8 Cd10 3.442(2) . ? Cd9 Se18 2.535(4) . ? Cd9 Se17 2.650(3) . ? Cd9 Se14 2.681(4) . ? Cd9 Se10 2.723(3) . ? Cd10 Se19 2.553(3) . ? Cd10 Se16 2.651(3) . ? Cd10 Se15 2.684(3) . ? Cd10 Se11 2.692(3) . ? Cd11 Se12 2.589(3) . ? Cd11 Se13 2.590(3) . ? Cd11 Se17 2.725(3) . ? Cd11 Se16 2.731(3) . ? Se1 Zn1 2.394(4) . ? Se2 Zn1 2.427(4) . ? Se3 Zn2 2.406(4) . ? Se4 Zn4 2.402(4) . ? Se5 Zn5 2.439(4) . ? Se6 Zn3 2.438(4) . ? Se7 Zn3 2.428(4) . ? Se8 Zn5 2.459(4) . ? Se10 Zn2 2.424(4) . ? Se11 Zn4 2.430(4) . ? Se14 C39 1.885(17) . ? Se15 C45 1.930(14) . ? Se16 C51 1.94(2) . ? Se17 C57 1.91(2) . ? Se18 C63 1.887(19) . ? Se19 C69 1.901(15) . ? Zn1 N2 2.20(3) . ? Zn1 N1 2.22(2) . ? Zn2 N3 2.12(2) . ? Zn2 N4 2.15(2) . ? Zn3 N6 2.197(19) . ? Zn3 N5 2.20(2) . ? Zn4 N8 2.14(2) . ? Zn4 N7 2.17(2) . ? Zn5 N10 2.22(2) . ? Zn5 N9 2.23(2) . ? O1 C34 1.35(3) . ? O1 C31 1.50(3) . ? O2 C38 1.47(4) . ? O2 C35 1.50(4) . ? N1 C1 1.50(4) . ? N1 C4 1.51(4) . ? N1 C3 1.54(4) . ? N2 C6 1.42(4) . ? N2 C2 1.45(4) . ? N2 C5 1.50(4) . ? N3 C7 1.48(3) . ? N3 C9 1.53(4) . ? N3 C10 1.53(3) . ? N4 C8 1.47(4) . ? N4 C11 1.53(3) . ? N4 C12 1.53(3) . ? N5 C15 1.49(3) . ? N5 C13 1.51(3) . ? N5 C16 1.58(3) . ? N6 C17 1.44(3) . ? N6 C18 1.47(3) . ? N6 C14 1.50(4) . ? N7 C19 1.47(3) . ? N7 C22 1.51(3) . ? N7 C21 1.51(3) . ? N8 C23 1.46(3) . ? N8 C24 1.47(3) . ? N8 C20 1.52(4) . ? N9 C28 1.49(4) . ? N9 C27 1.51(4) . ? N9 C25 1.56(4) . ? N10 C30 1.46(4) . ? N10 C29 1.55(3) . ? N10 C26 1.57(4) . ? C1 C2 1.55(4) . ? C7 C8 1.52(4) . ? C13 C14 1.49(4) . ? C19 C20 1.55(4) . ? C25 C26 1.45(4) . ? C31 C32 1.54(4) . ? C32 C33 1.41(4) . ? C33 C34 1.54(5) . ? C35 C36 1.58(6) . ? C36 C37 1.40(6) . ? C37 C38 1.58(5) . ? C39 C40 1.3900 . ? C39 C44 1.3900 . ? C40 C41 1.3900 . ? C41 C42 1.3900 . ? C42 C43 1.3900 . ? C43 C44 1.3900 . ? C45 C46 1.3900 . ? C45 C50 1.3900 . ? C46 C47 1.3900 . ? C47 C48 1.3900 . ? C48 C49 1.3900 . ? C49 C50 1.3900 . ? C51 C52 1.33(3) . ? C51 C56 1.38(3) . ? C52 C53 1.39(4) . ? C53 C54 1.50(4) . ? C54 C55 1.36(4) . ? C55 C56 1.36(3) . ? C57 C62 1.32(3) . ? C57 C58 1.43(3) . ? C58 C59 1.43(4) . ? C59 C60 1.43(4) . ? C60 C61 1.40(4) . ? C61 C62 1.51(4) . ? C63 C64 1.3900 . ? C63 C68 1.3900 . ? C64 C65 1.3900 . ? C65 C66 1.3900 . ? C66 C67 1.3900 . ? C67 C68 1.3900 . ? C69 C70 1.3900 . ? C69 C74 1.3900 . ? C70 C71 1.3900 . ? C71 C72 1.3900 . ? C72 C73 1.3900 . ? C73 C74 1.3900 . ? O75 C76 1.3455 . ? O75 C79 1.3727 . ? C76 C77 1.3984 . ? C77 C78 1.39065(11) . ? C78 C79 1.65887(10) . ? O80 C84 1.4021 . ? O80 C81 1.41300(10) . ? C81 C82 1.2828 . ? C82 C83 1.3436 . ? C83 C84 1.8891 . ? O85 C88 1.41998(12) . ? O85 C86 1.4200 . ? C86 C89 1.4200 . ? C87 C88 1.4200 . ? C87 C89 1.4200 . ? 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 Se1 Cd1 Se8 118.84(12) . . ? Se1 Cd1 O1 91.6(4) . . ? Se8 Cd1 O1 96.1(4) . . ? Se1 Cd1 Se4 120.80(12) . . ? Se8 Cd1 Se4 117.34(11) . . ? O1 Cd1 Se4 99.8(4) . . ? Se3 Cd2 Se5 113.14(12) . . ? Se3 Cd2 Se1 114.34(11) . . ? Se5 Cd2 Se1 111.24(11) . . ? Se3 Cd2 Se9 106.37(10) . . ? Se5 Cd2 Se9 107.58(10) . . ? Se1 Cd2 Se9 103.33(11) . . ? O2 Cd3 Se2 99.3(4) . . ? O2 Cd3 Se6 97.5(4) . . ? Se2 Cd3 Se6 116.88(12) . . ? O2 Cd3 Se3 94.8(4) . . ? Se2 Cd3 Se3 119.62(11) . . ? Se6 Cd3 Se3 118.84(11) . . ? Se7 Cd4 Se2 112.29(11) . . ? Se7 Cd4 Se4 113.01(11) . . ? Se2 Cd4 Se4 114.13(10) . . ? Se7 Cd4 Se9 108.06(10) . . ? Se2 Cd4 Se9 103.35(10) . . ? Se4 Cd4 Se9 105.05(10) . . ? Se13 Cd5 Se8 113.55(11) . . ? Se13 Cd5 Se9 111.36(10) . . ? Se8 Cd5 Se9 106.69(10) . . ? Se13 Cd5 Se11 113.80(10) . . ? Se8 Cd5 Se11 112.09(11) . . ? Se9 Cd5 Se11 98.07(10) . . ? Se5 Cd6 Se13 122.54(11) . . ? Se5 Cd6 Se10 111.42(11) . . ? Se13 Cd6 Se10 115.03(10) . . ? Se5 Cd6 Se14 114.35(11) . . ? Se13 Cd6 Se14 92.51(10) . . ? Se10 Cd6 Se14 96.12(10) . . ? Se5 Cd6 Cd9 140.69(10) . . ? Se13 Cd6 Cd9 95.68(8) . . ? Se10 Cd6 Cd9 50.50(7) . . ? Se14 Cd6 Cd9 49.12(8) . . ? Se12 Cd7 Se6 113.51(10) . . ? Se12 Cd7 Se10 111.61(10) . . ? Se6 Cd7 Se10 113.13(11) . . ? Se12 Cd7 Se9 112.16(10) . . ? Se6 Cd7 Se9 106.63(10) . . ? Se10 Cd7 Se9 98.77(10) . . ? Se7 Cd8 Se12 123.90(11) . . ? Se7 Cd8 Se11 109.85(10) . . ? Se12 Cd8 Se11 115.20(10) . . ? Se7 Cd8 Se15 114.48(10) . . ? Se12 Cd8 Se15 91.56(9) . . ? Se11 Cd8 Se15 97.11(9) . . ? Se7 Cd8 Cd10 138.24(10) . . ? Se12 Cd8 Cd10 96.90(8) . . ? Se11 Cd8 Cd10 50.31(7) . . ? Se15 Cd8 Cd10 49.58(7) . . ? Se18 Cd9 Se17 123.84(12) . . ? Se18 Cd9 Se14 126.48(14) . . ? Se17 Cd9 Se14 92.43(11) . . ? Se18 Cd9 Se10 102.48(12) . . ? Se17 Cd9 Se10 111.16(11) . . ? Se14 Cd9 Se10 97.75(10) . . ? Se18 Cd9 Cd6 141.90(11) . . ? Se17 Cd9 Cd6 92.99(9) . . ? Se14 Cd9 Cd6 52.13(8) . . ? Se10 Cd9 Cd6 49.23(7) . . ? Se19 Cd10 Se16 122.52(11) . . ? Se19 Cd10 Se15 119.37(12) . . ? Se16 Cd10 Se15 95.30(10) . . ? Se19 Cd10 Se11 108.57(11) . . ? Se16 Cd10 Se11 108.30(10) . . ? Se15 Cd10 Se11 100.08(10) . . ? Se19 Cd10 Cd8 142.81(10) . . ? Se16 Cd10 Cd8 94.55(8) . . ? Se15 Cd10 Cd8 52.91(7) . . ? Se11 Cd10 Cd8 50.09(7) . . ? Se12 Cd11 Se13 133.49(10) . . ? Se12 Cd11 Se17 114.53(10) . . ? Se13 Cd11 Se17 93.62(10) . . ? Se12 Cd11 Se16 96.79(10) . . ? Se13 Cd11 Se16 110.75(10) . . ? Se17 Cd11 Se16 105.84(9) . . ? Zn1 Se1 Cd1 98.11(13) . . ? Zn1 Se1 Cd2 94.71(12) . . ? Cd1 Se1 Cd2 91.99(10) . . ? Zn1 Se2 Cd3 101.08(13) . . ? Zn1 Se2 Cd4 93.32(12) . . ? Cd3 Se2 Cd4 93.02(10) . . ? Zn2 Se3 Cd3 102.13(12) . . ? Zn2 Se3 Cd2 93.75(12) . . ? Cd3 Se3 Cd2 90.75(11) . . ? Zn4 Se4 Cd1 104.40(13) . . ? Zn4 Se4 Cd4 93.56(11) . . ? Cd1 Se4 Cd4 89.70(11) . . ? Zn5 Se5 Cd6 96.35(12) . . ? Zn5 Se5 Cd2 92.26(12) . . ? Cd6 Se5 Cd2 94.40(11) . . ? Zn3 Se6 Cd3 100.01(12) . . ? Zn3 Se6 Cd7 93.10(11) . . ? Cd3 Se6 Cd7 91.37(10) . . ? Zn3 Se7 Cd8 96.79(11) . . ? Zn3 Se7 Cd4 93.27(12) . . ? Cd8 Se7 Cd4 94.73(10) . . ? Zn5 Se8 Cd1 96.60(12) . . ? Zn5 Se8 Cd5 90.82(11) . . ? Cd1 Se8 Cd5 90.22(10) . . ? Cd7 Se9 Cd5 108.83(10) . . ? Cd7 Se9 Cd4 106.74(10) . . ? Cd5 Se9 Cd4 111.20(11) . . ? Cd7 Se9 Cd2 110.44(11) . . ? Cd5 Se9 Cd2 108.02(11) . . ? Cd4 Se9 Cd2 111.58(10) . . ? Zn2 Se10 Cd7 99.21(12) . . ? Zn2 Se10 Cd6 105.05(12) . . ? Cd7 Se10 Cd6 100.81(11) . . ? Zn2 Se10 Cd9 132.62(14) . . ? Cd7 Se10 Cd9 126.51(11) . . ? Cd6 Se10 Cd9 80.27(9) . . ? Zn4 Se11 Cd5 100.95(11) . . ? Zn4 Se11 Cd8 105.35(12) . . ? Cd5 Se11 Cd8 100.82(11) . . ? Zn4 Se11 Cd10 130.32(14) . . ? Cd5 Se11 Cd10 127.15(11) . . ? Cd8 Se11 Cd10 79.60(8) . . ? Cd11 Se12 Cd7 94.16(10) . . ? Cd11 Se12 Cd8 100.71(10) . . ? Cd7 Se12 Cd8 88.63(9) . . ? Cd5 Se13 Cd11 93.81(10) . . ? Cd5 Se13 Cd6 90.20(10) . . ? Cd11 Se13 Cd6 100.69(10) . . ? C39 Se14 Cd9 107.4(7) . . ? C39 Se14 Cd6 114.8(6) . . ? Cd9 Se14 Cd6 78.75(10) . . ? C45 Se15 Cd10 107.3(6) . . ? C45 Se15 Cd8 111.8(5) . . ? Cd10 Se15 Cd8 77.51(9) . . ? C51 Se16 Cd10 106.9(7) . . ? C51 Se16 Cd11 107.9(7) . . ? Cd10 Se16 Cd11 104.05(10) . . ? C57 Se17 Cd9 102.4(7) . . ? C57 Se17 Cd11 113.6(7) . . ? Cd9 Se17 Cd11 101.97(10) . . ? C63 Se18 Cd9 102.2(10) . . ? C69 Se19 Cd10 102.1(7) . . ? N2 Zn1 N1 81.0(9) . . ? N2 Zn1 Se1 106.8(7) . . ? N1 Zn1 Se1 111.1(6) . . ? N2 Zn1 Se2 107.9(7) . . ? N1 Zn1 Se2 103.7(6) . . ? Se1 Zn1 Se2 133.77(14) . . ? N3 Zn2 N4 83.7(9) . . ? N3 Zn2 Se3 105.7(6) . . ? N4 Zn2 Se3 113.5(6) . . ? N3 Zn2 Se10 113.4(6) . . ? N4 Zn2 Se10 104.7(6) . . ? Se3 Zn2 Se10 127.42(15) . . ? N6 Zn3 N5 84.9(7) . . ? N6 Zn3 Se7 107.6(5) . . ? N5 Zn3 Se7 102.7(6) . . ? N6 Zn3 Se6 104.7(5) . . ? N5 Zn3 Se6 112.5(6) . . ? Se7 Zn3 Se6 133.69(14) . . ? N8 Zn4 N7 85.5(8) . . ? N8 Zn4 Se4 107.9(5) . . ? N7 Zn4 Se4 114.5(6) . . ? N8 Zn4 Se11 111.9(5) . . ? N7 Zn4 Se11 104.2(6) . . ? Se4 Zn4 Se11 125.65(15) . . ? N10 Zn5 N9 83.0(8) . . ? N10 Zn5 Se5 106.3(6) . . ? N9 Zn5 Se5 103.8(6) . . ? N10 Zn5 Se8 105.3(6) . . ? N9 Zn5 Se8 108.5(6) . . ? Se5 Zn5 Se8 136.86(14) . . ? C34 O1 C31 110(2) . . ? C34 O1 Cd1 115.9(18) . . ? C31 O1 Cd1 134.2(17) . . ? C38 O2 C35 107(2) . . ? C38 O2 Cd3 124.5(17) . . ? C35 O2 Cd3 123.1(17) . . ? C1 N1 C4 118(2) . . ? C1 N1 C3 105(2) . . ? C4 N1 C3 111(2) . . ? C1 N1 Zn1 103.4(18) . . ? C4 N1 Zn1 109.7(17) . . ? C3 N1 Zn1 108.6(17) . . ? C6 N2 C2 114(3) . . ? C6 N2 C5 108(3) . . ? C2 N2 C5 105(2) . . ? C6 N2 Zn1 114(2) . . ? C2 N2 Zn1 105.9(19) . . ? C5 N2 Zn1 110.1(18) . . ? C7 N3 C9 114(2) . . ? C7 N3 C10 111(2) . . ? C9 N3 C10 103(2) . . ? C7 N3 Zn2 105.8(18) . . ? C9 N3 Zn2 111.4(18) . . ? C10 N3 Zn2 111.1(16) . . ? C8 N4 C11 111(2) . . ? C8 N4 C12 106(2) . . ? C11 N4 C12 108(2) . . ? C8 N4 Zn2 106.0(18) . . ? C11 N4 Zn2 111.8(17) . . ? C12 N4 Zn2 113.8(16) . . ? C15 N5 C13 107(2) . . ? C15 N5 C16 111(2) . . ? C13 N5 C16 110(2) . . ? C15 N5 Zn3 114.1(16) . . ? C13 N5 Zn3 103.9(16) . . ? C16 N5 Zn3 110.7(15) . . ? C17 N6 C18 108(2) . . ? C17 N6 C14 110(2) . . ? C18 N6 C14 107(2) . . ? C17 N6 Zn3 112.9(16) . . ? C18 N6 Zn3 113.6(17) . . ? C14 N6 Zn3 103.7(17) . . ? C19 N7 C22 113(2) . . ? C19 N7 C21 109(2) . . ? C22 N7 C21 108(2) . . ? C19 N7 Zn4 103.0(17) . . ? C22 N7 Zn4 110.3(16) . . ? C21 N7 Zn4 114.0(16) . . ? C23 N8 C24 109(2) . . ? C23 N8 C20 106(2) . . ? C24 N8 C20 107(2) . . ? C23 N8 Zn4 114.9(15) . . ? C24 N8 Zn4 114.1(16) . . ? C20 N8 Zn4 105.9(17) . . ? C28 N9 C27 113(2) . . ? C28 N9 C25 105(2) . . ? C27 N9 C25 115(2) . . ? C28 N9 Zn5 109.9(19) . . ? C27 N9 Zn5 109.9(17) . . ? C25 N9 Zn5 103.1(19) . . ? C30 N10 C29 113(2) . . ? C30 N10 C26 108(2) . . ? C29 N10 C26 109(2) . . ? C30 N10 Zn5 110.5(18) . . ? C29 N10 Zn5 111.0(16) . . ? C26 N10 Zn5 105.9(17) . . ? N1 C1 C2 110(3) . . ? N2 C2 C1 104(3) . . ? N3 C7 C8 109(3) . . ? N4 C8 C7 110(3) . . ? C14 C13 N5 113(3) . . ? C13 C14 N6 113(3) . . ? N7 C19 C20 114(3) . . ? N8 C20 C19 107(2) . . ? C26 C25 N9 112(3) . . ? C25 C26 N10 109(3) . . ? O1 C31 C32 102(2) . . ? C33 C32 C31 100(3) . . ? C32 C33 C34 113(3) . . ? O1 C34 C33 102(3) . . ? O2 C35 C36 98(3) . . ? C37 C36 C35 120(4) . . ? C36 C37 C38 94(4) . . ? O2 C38 C37 115(3) . . ? C40 C39 C44 120.0 . . ? C40 C39 Se14 125.4(16) . . ? C44 C39 Se14 114.6(16) . . ? C41 C40 C39 120.0 . . ? C40 C41 C42 120.0 . . ? C43 C42 C41 120.0 . . ? C42 C43 C44 120.0 . . ? C43 C44 C39 120.0 . . ? C46 C45 C50 120.0 . . ? C46 C45 Se15 119.8(12) . . ? C50 C45 Se15 120.2(12) . . ? C45 C46 C47 120.0 . . ? C46 C47 C48 120.0 . . ? C49 C48 C47 120.0 . . ? C48 C49 C50 120.0 . . ? C49 C50 C45 120.0 . . ? C52 C51 C56 121(2) . . ? C52 C51 Se16 115.3(19) . . ? C56 C51 Se16 122.0(18) . . ? C51 C52 C53 118(3) . . ? C52 C53 C54 118(3) . . ? C55 C54 C53 122(3) . . ? C56 C55 C54 113(3) . . ? C55 C56 C51 127(2) . . ? C62 C57 C58 123(3) . . ? C62 C57 Se17 119(2) . . ? C58 C57 Se17 117.3(19) . . ? C57 C58 C59 120(3) . . ? C60 C59 C58 119(3) . . ? C61 C60 C59 119(3) . . ? C60 C61 C62 121(3) . . ? C57 C62 C61 118(3) . . ? C64 C63 C68 120.0 . . ? C64 C63 Se18 122(2) . . ? C68 C63 Se18 118(2) . . ? C63 C64 C65 120.0 . . ? C64 C65 C66 120.0 . . ? C67 C66 C65 120.0 . . ? C68 C67 C66 120.0 . . ? C67 C68 C63 120.0 . . ? C70 C69 C74 120.0 . . ? C70 C69 Se19 120.7(14) . . ? C74 C69 Se19 119.3(14) . . ? C71 C70 C69 120.0 . . ? C72 C71 C70 120.0 . . ? C71 C72 C73 120.0 . . ? C74 C73 C72 120.0 . . ? C73 C74 C69 120.0 . . ? C76 O75 C79 102.207(5) . . ? O75 C76 C77 120.568(3) . . ? C78 C77 C76 102.038(1) . . ? C77 C78 C79 100.515(2) . . ? O75 C79 C78 105.501(3) . . ? C84 O80 C81 98.074(1) . . ? C82 C81 O80 115.714(3) . . ? C81 C82 C83 116.773(5) . . ? C82 C83 C84 83.012(5) . . ? O80 C84 C83 104.041(4) . . ? C88 O85 C86 107.999(3) . . ? C89 C86 O85 108.000(5) . . ? C88 C87 C89 108.000(2) . . ? C87 C88 O85 108.001(1) . . ? C86 C89 C87 108.000(5) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 22.99 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.600 _refine_diff_density_min -1.181 _refine_diff_density_rms 0.266 #===END