# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name _publ_author_address 'Anthony Francis Hill' ; Research School of Chemistry, Australian National University, Canberra, A. C. T. 0200, Australia ; 'Lorraine M Caldwell' ; Research School of Chemistry, Australian National University, Canberra, A. C. T. 0200, Australia ; 'Jorg Wagler' ; Research School of Chemistry, Australian National University, Canberra, A. C. T. 0200, Australia ; 'Anthony C Willis' '' _publ_contact_author_name 'Anthony Francis Hill' _publ_contact_author_email A.HILL@ANU.EDU.AU _publ_section_title ; Isoselenocarbonyls via Acetylenic C-Se Activation ; _journal_coden_ASTM ? _journal_coeditor_code ? _journal_coeditor_name ? _journal_coeditor_notes ; ? ; _journal_date_accepted ? _journal_date_from_coeditor ? _journal_date_printers_final ? _journal_date_printers_first ? _journal_date_proofs_in ? _journal_date_proofs_out ? #============================================================================= # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_issue ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _publ_contact_author_address ; Research School of Chemistry, Australian National University, Canberra, A. C. T. 0200, Australia ; _publ_contact_author_fax ' 61 2 6125 0750 ' _publ_contact_author_phone ' 61 2 6125 4109 ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_category 'FM ' _publ_requested_coeditor_name ? # Attachment 'Compound 3.cif' data_jw_lc00102 _database_code_depnum_ccdc_archive 'CCDC 659480' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C60 H61 B Mo N6 O2 P2 Pt Se, 1.55(C H2 Cl2), 2(C2 H6 O), 1.5(H2 O)' _chemical_formula_sum 'C65.55 H79.10 B Cl3.10 Mo N6 O5.50 P2 Pt Se' _chemical_formula_weight 1591.68 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' B B 0.0013 0.0007 '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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.6832 0.6857 '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' Cl Cl 0.1484 0.1585 '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_space_group_name_Hall -P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.60970(10) _cell_length_b 14.8220(2) _cell_length_c 21.5820(3) _cell_angle_alpha 80.7460(10) _cell_angle_beta 82.3510(10) _cell_angle_gamma 81.4700(10) _cell_volume 3602.15(8) _cell_formula_units_Z 2 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 251099 _cell_measurement_theta_min 2.546 _cell_measurement_theta_max 30.508 _exptl_crystal_description needle _exptl_crystal_colour orange _exptl_crystal_size_max 0.56 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.467 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1600 _exptl_absorpt_coefficient_mu 2.828 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.576 _exptl_absorpt_correction_T_max 0.795 _exptl_absorpt_process_details SORTAV _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(2) _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 'Nonius Kappa 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 86507 _diffrn_reflns_av_R_equivalents 0.0617 _diffrn_reflns_av_sigmaI/netI 0.0447 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 2.77 _diffrn_reflns_theta_max 30.00 _reflns_number_total 20996 _reflns_number_gt 17466 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius Collect' _computing_cell_refinement DENZO-SMN _computing_data_reduction Scalepack _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP32 for windows (Farugia)' _computing_publication_material 'Ciftab (Sheldrick, 1997)' _refine_special_details ; The compound was crystallized from dichloromethane upon addition of aqueous ethanol (96 percent EtOH). The structure contains various disordered solvent molecules. First the refinement has been carried out for the dichloromethane molecules (Cl and C anisotr.) and their s.o.f.s have been determined using free variables for each of them. Then, heavily disordered ethanol molecules were found by analysis of the residual electron density. Further electron density peaks (located in smaller voids) have been refined as disordered water molecules. Both the atoms of the water and ethanol molecules have been isotropically refined. OH protons could not be detected and have been omitted for structure refinement. Therefore, an error in the atom count of the H atoms arises. 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^)+(0.0464P)^2^+3.9062P] 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 20996 _refine_ls_number_parameters 793 _refine_ls_number_restraints 21 _refine_ls_R_factor_all 0.0513 _refine_ls_R_factor_gt 0.0365 _refine_ls_wR_factor_ref 0.0943 _refine_ls_wR_factor_gt 0.0895 _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_restrained_S_all 1.048 _refine_ls_shift/su_max 0.001 _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 Pt1 Pt 0.443042(9) 0.374283(8) 0.361362(5) 0.01833(4) Uani 1 1 d . . . Se1 Se 0.65214(2) 0.32233(2) 0.326613(14) 0.02137(6) Uani 1 1 d . . . Mo1 Mo 0.72277(2) 0.38885(2) 0.157394(12) 0.02373(6) Uani 1 1 d . . . P1 P 0.44298(6) 0.22543(6) 0.41664(4) 0.02092(15) Uani 1 1 d . . . P2 P 0.25700(6) 0.43034(5) 0.39454(4) 0.02045(15) Uani 1 1 d . . . O1 O 0.6204(3) 0.2063(2) 0.15431(14) 0.0460(7) Uani 1 1 d . . . O2 O 0.9425(2) 0.2505(2) 0.19735(14) 0.0448(7) Uani 1 1 d . . . N1 N 0.5763(2) 0.4824(2) 0.11643(13) 0.0272(6) Uani 1 1 d . . . N2 N 0.5969(2) 0.5526(2) 0.06798(13) 0.0287(6) Uani 1 1 d . . . N3 N 0.7994(2) 0.4064(2) 0.05264(13) 0.0299(6) Uani 1 1 d . . . N4 N 0.7985(2) 0.4934(2) 0.01991(13) 0.0294(6) Uani 1 1 d . . . N5 N 0.8002(2) 0.5205(2) 0.15293(12) 0.0256(6) Uani 1 1 d . . . N6 N 0.7768(2) 0.5929(2) 0.10573(13) 0.0266(6) Uani 1 1 d . . . B1 B 0.7230(3) 0.5761(3) 0.04759(18) 0.0293(8) Uani 1 1 d . . . H1 H 0.7218 0.6324 0.0151 0.035 Uiso 1 1 calc R . . C1 C 0.6568(3) 0.2753(3) 0.15399(17) 0.0328(8) Uani 1 1 d . . . C2 C 0.8640(3) 0.3037(3) 0.18192(16) 0.0310(7) Uani 1 1 d . . . C3 C 0.6738(3) 0.3671(2) 0.24207(15) 0.0242(6) Uani 1 1 d . . . C4 C 0.4593(3) 0.4807(3) 0.12522(16) 0.0291(7) Uani 1 1 d . . . C5 C 0.4035(3) 0.4128(3) 0.17428(17) 0.0360(8) Uani 1 1 d . . . H5A H 0.4270 0.3506 0.1633 0.054 Uiso 1 1 d R . . H5B H 0.3180 0.4275 0.1764 0.054 Uiso 1 1 d R . . H5C H 0.4286 0.4158 0.2154 0.054 Uiso 1 1 d R . . C6 C 0.4058(3) 0.5502(3) 0.08239(17) 0.0339(8) Uani 1 1 d . . . H6 H 0.3243 0.5642 0.0784 0.041 Uiso 1 1 calc R . . C7 C 0.4944(3) 0.5945(3) 0.04715(17) 0.0322(8) Uani 1 1 d . . . C8 C 0.4866(4) 0.6734(3) -0.00498(19) 0.0424(9) Uani 1 1 d . . . H8A H 0.5121 0.7269 0.0081 0.064 Uiso 1 1 d R . . H8B H 0.4053 0.6888 -0.0148 0.064 Uiso 1 1 d R . . H8C H 0.5371 0.6566 -0.0426 0.064 Uiso 1 1 d R . . C9 C 0.8668(3) 0.3496(3) 0.01561(17) 0.0336(8) Uani 1 1 d . . . C10 C 0.8866(4) 0.2477(3) 0.0359(2) 0.0462(10) Uani 1 1 d . . . H10A H 0.9419 0.2337 0.0678 0.069 Uiso 1 1 d R . . H10B H 0.9190 0.2168 -0.0006 0.069 Uiso 1 1 d R . . H10C H 0.8120 0.2258 0.0539 0.069 Uiso 1 1 d R . . C11 C 0.9094(3) 0.4007(3) -0.04002(17) 0.0385(9) Uani 1 1 d . . . H11 H 0.9587 0.3775 -0.0743 0.046 Uiso 1 1 calc R . . C12 C 0.8665(3) 0.4910(3) -0.03610(16) 0.0342(8) Uani 1 1 d . . . C13 C 0.8855(4) 0.5758(3) -0.08237(17) 0.0449(10) Uani 1 1 d . . . H13A H 0.9376 0.5586 -0.1194 0.067 Uiso 1 1 d R . . H13B H 0.9211 0.6181 -0.0624 0.067 Uiso 1 1 d R . . H13C H 0.8100 0.6062 -0.0956 0.067 Uiso 1 1 d R . . C14 C 0.8553(3) 0.5528(2) 0.19401(15) 0.0259(7) Uani 1 1 d . . . C15 C 0.8996(3) 0.4913(3) 0.25006(16) 0.0317(7) Uani 1 1 d . . . H15A H 0.8383 0.4549 0.2716 0.048 Uiso 1 1 d R . . H15B H 0.9208 0.5290 0.2792 0.048 Uiso 1 1 d R . . H15C H 0.9688 0.4499 0.2362 0.048 Uiso 1 1 d R . . C16 C 0.8660(3) 0.6459(3) 0.17357(16) 0.0295(7) Uani 1 1 d . . . H16 H 0.9013 0.6852 0.1939 0.035 Uiso 1 1 calc R . . C17 C 0.8151(3) 0.6694(3) 0.11810(16) 0.0288(7) Uani 1 1 d . . . C18 C 0.8018(4) 0.7589(3) 0.0761(2) 0.0419(9) Uani 1 1 d . . . H18A H 0.8478 0.7528 0.0351 0.063 Uiso 1 1 d R . . H18B H 0.8297 0.8059 0.0954 0.063 Uiso 1 1 d R . . H18C H 0.7190 0.7771 0.0700 0.063 Uiso 1 1 d R . . C19 C 0.4666(3) 0.5015(2) 0.31939(15) 0.0225(6) Uani 1 1 d . . . C20 C 0.4809(3) 0.5801(2) 0.29884(15) 0.0248(6) Uani 1 1 d . . . C21 C 0.4944(3) 0.6762(2) 0.26923(16) 0.0252(6) Uani 1 1 d . . . C22 C 0.3862(3) 0.7407(3) 0.2896(2) 0.0441(10) Uani 1 1 d . . . H22A H 0.3161 0.7192 0.2793 0.066 Uiso 1 1 d R . . H22B H 0.3924 0.8032 0.2674 0.066 Uiso 1 1 d R . . H22C H 0.3804 0.7412 0.3353 0.066 Uiso 1 1 d R . . C23 C 0.5098(5) 0.6797(3) 0.19753(18) 0.0473(11) Uani 1 1 d . . . H23A H 0.5764 0.6348 0.1853 0.071 Uiso 1 1 d R . . H23B H 0.5245 0.7417 0.1774 0.071 Uiso 1 1 d R . . H23C H 0.4385 0.6649 0.1839 0.071 Uiso 1 1 d R . . C24 C 0.6028(3) 0.7084(3) 0.2889(2) 0.0425(9) Uani 1 1 d . . . H24A H 0.5947 0.7055 0.3350 0.064 Uiso 1 1 d R . . H24B H 0.6091 0.7719 0.2690 0.064 Uiso 1 1 d R . . H24C H 0.6733 0.6681 0.2754 0.064 Uiso 1 1 d R . . C25 C 0.4481(3) 0.1339(2) 0.36853(16) 0.0255(6) Uani 1 1 d . . . C26 C 0.4364(3) 0.0436(2) 0.39670(19) 0.0348(8) Uani 1 1 d . . . H26 H 0.4246 0.0294 0.4414 0.042 Uiso 1 1 calc R . . C27 C 0.4419(4) -0.0256(3) 0.3595(2) 0.0464(10) Uani 1 1 d . . . H27 H 0.4345 -0.0870 0.3788 0.056 Uiso 1 1 calc R . . C28 C 0.4579(5) -0.0050(3) 0.2949(2) 0.0525(12) Uani 1 1 d . . . H28 H 0.4624 -0.0526 0.2697 0.063 Uiso 1 1 calc R . . C29 C 0.4678(4) 0.0855(3) 0.2660(2) 0.0456(10) Uani 1 1 d . . . H29 H 0.4772 0.0997 0.2212 0.055 Uiso 1 1 calc R . . C30 C 0.4636(3) 0.1544(2) 0.30314(17) 0.0302(7) Uani 1 1 d . . . H30 H 0.4715 0.2157 0.2838 0.036 Uiso 1 1 calc R . . C31 C 0.3306(3) 0.1936(2) 0.48184(15) 0.0246(6) Uani 1 1 d . . . C32 C 0.3483(3) 0.1890(3) 0.54523(17) 0.0321(7) Uani 1 1 d . . . H32 H 0.4190 0.2055 0.5552 0.039 Uiso 1 1 calc R . . C33 C 0.2645(3) 0.1610(3) 0.59358(18) 0.0378(8) Uani 1 1 d . . . H33 H 0.2786 0.1575 0.6363 0.045 Uiso 1 1 calc R . . C34 C 0.1602(3) 0.1379(2) 0.57987(19) 0.0371(9) Uani 1 1 d . . . H34 H 0.1031 0.1179 0.6130 0.045 Uiso 1 1 calc R . . C35 C 0.1398(3) 0.1442(3) 0.5176(2) 0.0368(9) Uani 1 1 d . . . H35 H 0.0674 0.1304 0.5081 0.044 Uiso 1 1 calc R . . C36 C 0.2247(3) 0.1707(2) 0.46864(18) 0.0306(7) Uani 1 1 d . . . H36 H 0.2105 0.1732 0.4260 0.037 Uiso 1 1 calc R . . C37 C 0.5762(3) 0.1998(2) 0.45630(15) 0.0233(6) Uani 1 1 d . . . C38 C 0.5967(3) 0.2646(2) 0.49276(16) 0.0278(7) Uani 1 1 d . . . H38 H 0.5425 0.3188 0.4960 0.033 Uiso 1 1 calc R . . C39 C 0.6962(3) 0.2497(3) 0.52429(17) 0.0332(8) Uani 1 1 d . . . H39 H 0.7100 0.2940 0.5489 0.040 Uiso 1 1 calc R . . C40 C 0.7750(3) 0.1710(3) 0.52008(19) 0.0381(9) Uani 1 1 d . . . H40 H 0.8423 0.1606 0.5422 0.046 Uiso 1 1 calc R . . C41 C 0.7561(3) 0.1075(3) 0.48376(19) 0.0364(8) Uani 1 1 d . . . H41 H 0.8112 0.0539 0.4804 0.044 Uiso 1 1 calc R . . C42 C 0.6567(3) 0.1211(2) 0.45188(17) 0.0288(7) Uani 1 1 d . . . H42 H 0.6440 0.0767 0.4272 0.035 Uiso 1 1 calc R . . C43 C 0.2516(3) 0.4409(2) 0.47719(15) 0.0235(6) Uani 1 1 d . . . C44 C 0.3336(3) 0.4945(2) 0.49083(16) 0.0268(7) Uani 1 1 d . . . H44 H 0.3824 0.5244 0.4573 0.032 Uiso 1 1 calc R . . C45 C 0.3432(3) 0.5039(2) 0.55234(17) 0.0295(7) Uani 1 1 d . . . H45 H 0.3991 0.5397 0.5609 0.035 Uiso 1 1 calc R . . C46 C 0.2719(3) 0.4615(2) 0.60190(16) 0.0296(7) Uani 1 1 d . . . H46 H 0.2780 0.4690 0.6442 0.036 Uiso 1 1 calc R . . C47 C 0.1914(3) 0.4079(2) 0.58917(17) 0.0302(7) Uani 1 1 d . . . H47 H 0.1430 0.3782 0.6230 0.036 Uiso 1 1 calc R . . C48 C 0.1814(3) 0.3978(2) 0.52726(17) 0.0269(7) Uani 1 1 d . . . H48 H 0.1262 0.3611 0.5190 0.032 Uiso 1 1 calc R . . C49 C 0.1444(2) 0.3645(2) 0.38073(15) 0.0228(6) Uani 1 1 d . . . C50 C 0.1713(3) 0.3107(2) 0.33267(15) 0.0241(6) Uani 1 1 d . . . H50 H 0.2486 0.3044 0.3114 0.029 Uiso 1 1 calc R . . C51 C 0.0860(3) 0.2656(3) 0.31518(18) 0.0318(7) Uani 1 1 d . . . H51 H 0.1045 0.2292 0.2819 0.038 Uiso 1 1 calc R . . C52 C -0.0262(3) 0.2746(2) 0.34692(18) 0.0329(8) Uani 1 1 d . . . H52 H -0.0841 0.2426 0.3362 0.039 Uiso 1 1 calc R . . C53 C -0.0543(3) 0.3296(2) 0.39388(17) 0.0303(7) Uani 1 1 d . . . H53 H -0.1315 0.3356 0.4152 0.036 Uiso 1 1 calc R . . C54 C 0.0300(3) 0.3763(2) 0.41009(16) 0.0256(6) Uani 1 1 d . . . H54 H 0.0096 0.4163 0.4412 0.031 Uiso 1 1 calc R . . C55 C 0.1941(3) 0.5435(2) 0.35805(16) 0.0251(6) Uani 1 1 d . . . C56 C 0.1900(3) 0.5578(3) 0.29279(18) 0.0332(8) Uani 1 1 d . . . H56 H 0.2299 0.5128 0.2681 0.040 Uiso 1 1 calc R . . C57 C 0.1284(3) 0.6370(3) 0.2638(2) 0.0410(9) Uani 1 1 d . . . H57 H 0.1247 0.6456 0.2195 0.049 Uiso 1 1 calc R . . C58 C 0.0718(3) 0.7041(3) 0.2996(2) 0.0420(10) Uani 1 1 d . . . H58 H 0.0295 0.7586 0.2799 0.050 Uiso 1 1 calc R . . C59 C 0.0773(3) 0.6910(3) 0.3636(2) 0.0391(9) Uani 1 1 d . . . H59 H 0.0400 0.7374 0.3879 0.047 Uiso 1 1 calc R . . C60 C 0.1370(3) 0.6109(2) 0.39333(19) 0.0311(7) Uani 1 1 d . . . H60 H 0.1387 0.6022 0.4378 0.037 Uiso 1 1 calc R . . Cl1 Cl 0.8035(2) 0.06668(14) 0.29176(10) 0.0758(5) Uani 0.74 1 d P A 1 Cl2 Cl 0.8137(2) -0.08880(16) 0.22562(11) 0.0893(7) Uani 0.74 1 d P A 1 C61 C 0.8279(7) 0.0301(5) 0.2200(4) 0.0663(19) Uani 0.74 1 d P A 1 H61A H 0.9077 0.0407 0.2004 0.080 Uiso 0.74 1 calc PR A 1 H61B H 0.7712 0.0667 0.1922 0.080 Uiso 0.74 1 calc PR A 1 Cl3A Cl 0.0459(2) 0.03628(13) 0.39961(10) 0.0494(4) Uani 0.67 1 d PD B 2 C62A C 0.1224(7) 0.0310(5) 0.3267(4) 0.0596(19) Uani 0.67 1 d PDU B 2 H62A H 0.1998 0.0515 0.3266 0.072 Uiso 0.67 1 calc PR B 2 H62B H 0.0799 0.0748 0.2951 0.072 Uiso 0.67 1 calc PR B 2 Cl4A Cl 0.14399(19) -0.07741(14) 0.30339(13) 0.0745(6) Uani 0.67 1 d PD B 2 Cl3B Cl 0.0608(12) 0.0123(8) 0.3842(6) 0.0494(4) Uani 0.14 1 d PD C 3 C62B C 0.180(2) -0.006(3) 0.3338(11) 0.0596(19) Uani 0.14 1 d PD C 3 H62C H 0.2322 -0.0591 0.3526 0.072 Uiso 0.14 1 calc PR C 3 H62D H 0.2217 0.0489 0.3267 0.072 Uiso 0.14 1 calc PR C 3 Cl4B Cl 0.1475(9) -0.0276(7) 0.2616(6) 0.0745(6) Uani 0.14 1 d PD C 3 O3A O 0.6743(13) 0.8297(10) -0.0994(7) 0.159(5) Uiso 0.54 1 d PD D 5 C63A C 0.7925(18) 0.8360(15) -0.1042(11) 0.158(7) Uiso 0.54 1 d PD D 5 H63A H 0.8331 0.7752 -0.1133 0.189 Uiso 0.54 1 calc PR D 5 H63B H 0.8090 0.8419 -0.0613 0.189 Uiso 0.54 1 calc PR D 5 C64A C 0.857(2) 0.9086(18) -0.1498(11) 0.188(10) Uiso 0.54 1 d PD D 5 H64A H 0.9196 0.9314 -0.1327 0.282 Uiso 0.54 1 d PR D 5 H64B H 0.7993 0.9605 -0.1637 0.282 Uiso 0.54 1 d PR D 5 H64C H 0.8908 0.8768 -0.1858 0.282 Uiso 0.54 1 d PR D 5 O3B O 0.7272(16) 0.8077(12) -0.1511(8) 0.157(6) Uiso 0.46 1 d PD E 6 C63B C 0.784(2) 0.8796(19) -0.1449(11) 0.158(7) Uiso 0.46 1 d PD E 6 H63C H 0.7595 0.9320 -0.1769 0.189 Uiso 0.46 1 calc PR E 6 H63D H 0.8692 0.8611 -0.1561 0.189 Uiso 0.46 1 calc PR E 6 C64B C 0.7694(17) 0.9177(14) -0.0778(8) 0.115(6) Uiso 0.46 1 d PD E 6 H64D H 0.6874 0.9194 -0.0595 0.173 Uiso 0.46 1 d PR E 6 H64E H 0.7900 0.9806 -0.0872 0.173 Uiso 0.46 1 d PR E 6 H64F H 0.8200 0.8808 -0.0476 0.173 Uiso 0.46 1 d PR E 6 O4A O 0.2933(19) 0.8536(17) 0.0838(10) 0.145(4) Uiso 0.33 1 d PD F 7 C65A C 0.223(3) 0.7793(19) 0.124(2) 0.145(4) Uiso 0.33 1 d PD F 7 H65A H 0.2563 0.7547 0.1638 0.174 Uiso 0.33 1 calc PR F 7 H65B H 0.2203 0.7278 0.1001 0.174 Uiso 0.33 1 calc PR F 7 C66A C 0.094(3) 0.836(3) 0.1364(19) 0.145(4) Uiso 0.33 1 d PD F 7 H66A H 0.0400 0.8120 0.1142 0.218 Uiso 0.33 1 d PR F 7 H66B H 0.0983 0.9013 0.1196 0.218 Uiso 0.33 1 d PR F 7 H66C H 0.0669 0.8303 0.1816 0.218 Uiso 0.33 1 d PR F 7 O4B O 0.268(2) 0.7859(17) 0.1000(12) 0.145(4) Uiso 0.33 1 d PD G 8 C65B C 0.216(3) 0.861(2) 0.1422(16) 0.145(4) Uiso 0.33 1 d PD G 8 H65C H 0.2692 0.9077 0.1400 0.174 Uiso 0.33 1 calc PR G 8 H65D H 0.1981 0.8333 0.1868 0.174 Uiso 0.33 1 calc PR G 8 C66B C 0.097(2) 0.905(2) 0.1111(17) 0.145(4) Uiso 0.33 1 d PD G 8 H66D H 0.0713 0.8563 0.0924 0.218 Uiso 0.33 1 d PR G 8 H66E H 0.1028 0.9596 0.0792 0.218 Uiso 0.33 1 d PR G 8 H66F H 0.0394 0.9208 0.1466 0.218 Uiso 0.33 1 d PR G 8 O4C O 0.0315(19) 0.9506(15) 0.0766(10) 0.145(4) Uiso 0.33 1 d PD H 9 C65C C 0.062(3) 0.871(3) 0.1343(17) 0.145(4) Uiso 0.33 1 d PD H 9 H65E H 0.0088 0.8230 0.1392 0.174 Uiso 0.33 1 calc PR H 9 H65F H 0.0541 0.8968 0.1744 0.174 Uiso 0.33 1 calc PR H 9 C66C C 0.196(3) 0.829(2) 0.1146(18) 0.145(4) Uiso 0.33 1 d PD H 9 H66G H 0.2022 0.7618 0.1166 0.218 Uiso 0.33 1 d PR H 9 H66H H 0.2463 0.8432 0.1440 0.218 Uiso 0.33 1 d PR H 9 H66I H 0.2225 0.8562 0.0715 0.218 Uiso 0.33 1 d PR H 9 O5A O 0.6385(17) 0.0185(14) 0.0674(9) 0.182(7) Uiso 0.45 1 d P I 10 O5B O 0.5629(11) -0.0364(9) 0.1141(6) 0.139(4) Uiso 0.55 1 d P J 11 O6 O -0.072(2) 0.991(2) 0.0102(13) 0.285(12) Uiso 0.50 1 d P . 12 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 Pt1 0.01378(5) 0.02076(6) 0.02074(6) -0.00262(4) -0.00067(4) -0.00474(4) Se1 0.01533(13) 0.02751(16) 0.02097(14) -0.00310(12) 0.00010(10) -0.00419(11) Mo1 0.01874(12) 0.03492(15) 0.01911(12) -0.00723(11) 0.00021(9) -0.00707(11) P1 0.0168(3) 0.0216(4) 0.0243(4) -0.0023(3) -0.0006(3) -0.0050(3) P2 0.0143(3) 0.0216(4) 0.0257(4) -0.0038(3) -0.0010(3) -0.0039(3) O1 0.0543(18) 0.0431(17) 0.0461(17) -0.0096(13) -0.0055(14) -0.0209(14) O2 0.0376(15) 0.0542(18) 0.0432(16) -0.0144(14) -0.0129(12) 0.0076(13) N1 0.0208(12) 0.0426(17) 0.0202(13) -0.0073(12) -0.0011(10) -0.0084(11) N2 0.0237(13) 0.0433(17) 0.0209(13) -0.0065(12) -0.0044(10) -0.0066(12) N3 0.0241(13) 0.0447(18) 0.0229(13) -0.0109(13) -0.0005(11) -0.0062(12) N4 0.0225(13) 0.0475(18) 0.0196(13) -0.0083(12) 0.0009(10) -0.0083(12) N5 0.0205(12) 0.0377(16) 0.0196(12) -0.0053(11) -0.0011(10) -0.0069(11) N6 0.0207(12) 0.0388(16) 0.0210(13) -0.0041(12) -0.0002(10) -0.0081(11) B1 0.0246(17) 0.043(2) 0.0209(17) -0.0030(16) -0.0008(13) -0.0105(16) C1 0.0311(17) 0.042(2) 0.0270(17) -0.0066(15) -0.0026(13) -0.0082(15) C2 0.0268(16) 0.043(2) 0.0255(16) -0.0114(15) -0.0011(13) -0.0072(15) C3 0.0182(13) 0.0305(16) 0.0255(15) -0.0078(13) 0.0000(11) -0.0066(12) C4 0.0222(15) 0.045(2) 0.0243(16) -0.0153(15) -0.0025(12) -0.0069(14) C5 0.0228(16) 0.056(2) 0.0325(18) -0.0116(17) 0.0014(13) -0.0139(16) C6 0.0232(15) 0.048(2) 0.0342(18) -0.0160(17) -0.0070(14) -0.0035(15) C7 0.0279(16) 0.046(2) 0.0264(16) -0.0119(15) -0.0081(13) -0.0035(15) C8 0.041(2) 0.052(2) 0.035(2) -0.0042(18) -0.0126(17) -0.0025(18) C9 0.0220(15) 0.055(2) 0.0267(17) -0.0170(16) -0.0031(13) -0.0029(15) C10 0.043(2) 0.058(3) 0.039(2) -0.023(2) -0.0007(17) 0.0024(19) C11 0.0200(15) 0.075(3) 0.0235(16) -0.0186(18) 0.0003(13) -0.0060(17) C12 0.0192(14) 0.068(3) 0.0189(15) -0.0101(16) -0.0004(12) -0.0126(16) C13 0.035(2) 0.078(3) 0.0223(17) -0.0034(19) 0.0038(14) -0.021(2) C14 0.0157(13) 0.0402(19) 0.0237(15) -0.0102(14) 0.0014(11) -0.0071(12) C15 0.0298(17) 0.045(2) 0.0239(16) -0.0068(15) -0.0050(13) -0.0122(15) C16 0.0225(15) 0.0389(19) 0.0292(17) -0.0115(15) 0.0027(12) -0.0080(13) C17 0.0208(14) 0.0368(19) 0.0290(17) -0.0076(14) 0.0029(12) -0.0062(13) C18 0.042(2) 0.039(2) 0.044(2) -0.0008(18) -0.0078(18) -0.0080(17) C19 0.0192(13) 0.0243(15) 0.0256(15) -0.0065(12) -0.0020(11) -0.0052(11) C20 0.0209(14) 0.0270(16) 0.0274(16) -0.0064(13) 0.0002(12) -0.0056(12) C21 0.0257(15) 0.0242(16) 0.0270(16) -0.0049(13) -0.0002(12) -0.0082(12) C22 0.0336(19) 0.0252(18) 0.070(3) -0.0096(19) 0.0100(19) -0.0053(15) C23 0.078(3) 0.035(2) 0.0283(19) -0.0002(16) 0.0021(19) -0.019(2) C24 0.036(2) 0.0309(19) 0.063(3) 0.0000(18) -0.0105(19) -0.0144(16) C25 0.0233(14) 0.0230(15) 0.0321(17) -0.0052(13) -0.0044(12) -0.0069(12) C26 0.043(2) 0.0264(17) 0.0363(19) -0.0033(15) -0.0044(16) -0.0109(15) C27 0.064(3) 0.0247(19) 0.054(3) -0.0092(18) 0.000(2) -0.0176(18) C28 0.076(3) 0.038(2) 0.051(3) -0.020(2) 0.004(2) -0.025(2) C29 0.064(3) 0.043(2) 0.037(2) -0.0133(18) 0.0030(19) -0.028(2) C30 0.0326(17) 0.0280(17) 0.0323(18) -0.0050(14) -0.0011(14) -0.0133(14) C31 0.0218(14) 0.0216(15) 0.0281(16) 0.0005(12) 0.0032(12) -0.0055(11) C32 0.0308(17) 0.0326(18) 0.0318(18) -0.0040(15) 0.0025(14) -0.0068(14) C33 0.041(2) 0.037(2) 0.0309(19) -0.0004(16) 0.0087(15) -0.0070(16) C34 0.0302(17) 0.0269(18) 0.046(2) 0.0018(16) 0.0149(16) -0.0015(14) C35 0.0200(15) 0.0303(18) 0.056(2) 0.0043(17) 0.0016(15) -0.0060(13) C36 0.0277(16) 0.0255(17) 0.0361(18) 0.0030(14) -0.0019(14) -0.0052(13) C37 0.0207(14) 0.0253(15) 0.0233(15) -0.0009(12) -0.0012(11) -0.0055(11) C38 0.0262(15) 0.0278(17) 0.0299(17) -0.0019(13) -0.0039(13) -0.0069(13) C39 0.0329(18) 0.039(2) 0.0314(18) -0.0008(15) -0.0081(14) -0.0167(15) C40 0.0264(17) 0.045(2) 0.042(2) 0.0083(17) -0.0126(15) -0.0119(15) C41 0.0235(16) 0.036(2) 0.046(2) 0.0008(17) -0.0041(15) 0.0018(14) C42 0.0231(15) 0.0282(17) 0.0328(17) -0.0005(14) 0.0001(13) -0.0028(12) C43 0.0153(13) 0.0247(15) 0.0299(16) -0.0054(13) -0.0015(11) -0.0004(11) C44 0.0191(14) 0.0291(17) 0.0335(17) -0.0081(14) 0.0012(12) -0.0065(12) C45 0.0238(15) 0.0326(18) 0.0350(18) -0.0123(15) -0.0030(13) -0.0054(13) C46 0.0278(16) 0.0336(18) 0.0267(16) -0.0072(14) -0.0015(13) -0.0002(13) C47 0.0279(16) 0.0328(18) 0.0297(17) -0.0026(14) 0.0000(13) -0.0082(14) C48 0.0215(14) 0.0266(16) 0.0342(17) -0.0056(14) -0.0038(13) -0.0062(12) C49 0.0155(13) 0.0231(15) 0.0297(16) -0.0017(12) -0.0013(11) -0.0061(11) C50 0.0187(13) 0.0288(16) 0.0257(15) -0.0037(13) -0.0037(11) -0.0054(12) C51 0.0269(16) 0.0361(19) 0.0360(19) -0.0110(15) -0.0108(14) -0.0032(14) C52 0.0246(16) 0.0310(18) 0.046(2) -0.0014(16) -0.0148(15) -0.0069(13) C53 0.0192(14) 0.0316(18) 0.0394(19) 0.0009(15) -0.0049(13) -0.0067(13) C54 0.0172(13) 0.0285(16) 0.0307(16) -0.0033(13) -0.0029(12) -0.0028(12) C55 0.0142(13) 0.0251(16) 0.0366(18) -0.0043(13) -0.0026(12) -0.0049(11) C56 0.0289(17) 0.0307(18) 0.041(2) -0.0022(15) -0.0107(15) -0.0054(14) C57 0.038(2) 0.039(2) 0.047(2) 0.0056(18) -0.0192(17) -0.0095(16) C58 0.0257(17) 0.0301(19) 0.069(3) 0.0047(19) -0.0158(18) -0.0043(14) C59 0.0198(15) 0.0257(18) 0.070(3) -0.0044(18) -0.0013(16) -0.0023(13) C60 0.0202(14) 0.0275(17) 0.045(2) -0.0069(15) 0.0029(14) -0.0059(12) Cl1 0.0934(14) 0.0612(11) 0.0770(13) -0.0121(10) -0.0084(11) -0.0218(10) Cl2 0.123(2) 0.0682(13) 0.0736(14) -0.0146(11) -0.0031(13) -0.0037(13) C61 0.075(5) 0.054(4) 0.068(5) -0.002(4) -0.014(4) -0.005(4) Cl3A 0.0598(10) 0.0355(11) 0.0540(12) -0.0056(7) -0.0068(9) -0.0104(9) C62A 0.054(3) 0.043(3) 0.084(4) -0.020(3) 0.013(3) -0.018(3) Cl4A 0.0668(12) 0.0440(10) 0.1130(19) -0.0302(11) 0.0187(12) -0.0135(9) Cl3B 0.0598(10) 0.0355(11) 0.0540(12) -0.0056(7) -0.0068(9) -0.0104(9) C62B 0.054(3) 0.043(3) 0.084(4) -0.020(3) 0.013(3) -0.018(3) Cl4B 0.0668(12) 0.0440(10) 0.1130(19) -0.0302(11) 0.0187(12) -0.0135(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 Pt1 C19 1.997(3) . ? Pt1 P2 2.2617(8) . ? Pt1 P1 2.3334(8) . ? Pt1 Se1 2.4889(3) . ? Se1 C3 1.836(3) . ? Mo1 C3 1.832(3) . ? Mo1 C1 1.966(4) . ? Mo1 C2 1.991(4) . ? Mo1 N1 2.214(3) . ? Mo1 N5 2.249(3) . ? Mo1 N3 2.306(3) . ? P1 C25 1.826(3) . ? P1 C37 1.829(3) . ? P1 C31 1.840(3) . ? P2 C43 1.808(3) . ? P2 C49 1.823(3) . ? P2 C55 1.825(3) . ? O1 C1 1.162(4) . ? O2 C2 1.160(4) . ? N1 C4 1.350(4) . ? N1 N2 1.375(4) . ? N2 C7 1.355(4) . ? N2 B1 1.545(4) . ? N3 C9 1.347(4) . ? N3 N4 1.366(4) . ? N4 C12 1.355(4) . ? N4 B1 1.551(5) . ? N5 C14 1.343(4) . ? N5 N6 1.378(4) . ? N6 C17 1.354(4) . ? N6 B1 1.543(5) . ? B1 H1 1.0000 . ? C4 C6 1.399(5) . ? C4 C5 1.490(5) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 C7 1.378(5) . ? C6 H6 0.9500 . ? C7 C8 1.489(5) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 C11 1.386(5) . ? C9 C10 1.495(6) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.370(6) . ? C11 H11 0.9500 . ? C12 C13 1.499(6) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C16 1.399(5) . ? C14 C15 1.493(5) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C17 1.377(5) . ? C16 H16 0.9500 . ? C17 C18 1.481(5) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.206(4) . ? C20 C21 1.487(5) . ? C21 C22 1.523(5) . ? C21 C23 1.527(5) . ? C21 C24 1.541(5) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C30 1.388(5) . ? C25 C26 1.397(5) . ? C26 C27 1.390(5) . ? C26 H26 0.9500 . ? C27 C28 1.371(6) . ? C27 H27 0.9500 . ? C28 C29 1.401(6) . ? C28 H28 0.9500 . ? C29 C30 1.387(5) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C36 1.398(5) . ? C31 C32 1.400(5) . ? C32 C33 1.385(5) . ? C32 H32 0.9500 . ? C33 C34 1.387(6) . ? C33 H33 0.9500 . ? C34 C35 1.381(6) . ? C34 H34 0.9500 . ? C35 C36 1.396(5) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C42 1.389(5) . ? C37 C38 1.400(5) . ? C38 C39 1.390(5) . ? C38 H38 0.9500 . ? C39 C40 1.379(6) . ? C39 H39 0.9500 . ? C40 C41 1.376(6) . ? C40 H40 0.9500 . ? C41 C42 1.394(5) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C48 1.393(5) . ? C43 C44 1.414(4) . ? C44 C45 1.378(5) . ? C44 H44 0.9500 . ? C45 C46 1.388(5) . ? C45 H45 0.9500 . ? C46 C47 1.392(5) . ? C46 H46 0.9500 . ? C47 C48 1.390(5) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C49 C50 1.384(5) . ? C49 C54 1.392(4) . ? C50 C51 1.396(4) . ? C50 H50 0.9500 . ? C51 C52 1.387(5) . ? C51 H51 0.9500 . ? C52 C53 1.377(5) . ? C52 H52 0.9500 . ? C53 C54 1.390(4) . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? C55 C60 1.390(5) . ? C55 C56 1.396(5) . ? C56 C57 1.384(5) . ? C56 H56 0.9500 . ? C57 C58 1.391(6) . ? C57 H57 0.9500 . ? C58 C59 1.373(6) . ? C58 H58 0.9500 . ? C59 C60 1.389(5) . ? C59 H59 0.9500 . ? C60 H60 0.9500 . ? Cl1 C61 1.698(8) . ? Cl2 C61 1.778(8) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? Cl3A C62A 1.709(8) . ? C62A Cl4A 1.733(7) . ? C62A H62A 0.9900 . ? C62A H62B 0.9900 . ? Cl3B C62B 1.655(19) . ? C62B Cl4B 1.739(19) . ? C62B H62C 0.9900 . ? C62B H62D 0.9900 . ? O3A C63A 1.378(18) . ? C63A C64A 1.55(2) . ? C63A H63A 0.9900 . ? C63A H63B 0.9900 . ? C64A H64A 0.9797 . ? C64A H64B 0.9797 . ? C64A H64C 0.9797 . ? O3B C63B 1.37(2) . ? C63B C64B 1.62(2) . ? C63B H63C 0.9900 . ? C63B H63D 0.9900 . ? C64B H64D 0.9797 . ? C64B H64E 0.9795 . ? C64B H64F 0.9798 . ? O4A C65A 1.55(2) . ? C65A C66A 1.61(2) . ? C65A H65A 0.9900 . ? C65A H65B 0.9900 . ? C66A H66A 0.9800 . ? C66A H66B 0.9800 . ? C66A H66C 0.9800 . ? O4B C65B 1.55(2) . ? C65B C66B 1.62(2) . ? C65B H65C 0.9900 . ? C65B H65D 0.9900 . ? C66B H66D 0.9800 . ? C66B H66E 0.9800 . ? C66B H66F 0.9800 . ? O4C C65C 1.61(3) . ? C65C C66C 1.63(2) . ? C65C H65E 0.9900 . ? C65C H65F 0.9900 . ? C66C H66G 0.9800 . ? C66C H66H 0.9800 . ? C66C H66I 0.9800 . ? O6 O6 1.71(5) 2_575 ? 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 C19 Pt1 P2 88.25(9) . . ? C19 Pt1 P1 171.10(9) . . ? P2 Pt1 P1 97.71(3) . . ? C19 Pt1 Se1 88.79(9) . . ? P2 Pt1 Se1 176.06(2) . . ? P1 Pt1 Se1 84.94(2) . . ? C3 Se1 Pt1 105.36(10) . . ? C3 Mo1 C1 84.43(14) . . ? C3 Mo1 C2 83.22(14) . . ? C1 Mo1 C2 84.65(15) . . ? C3 Mo1 N1 104.64(12) . . ? C1 Mo1 N1 94.89(13) . . ? C2 Mo1 N1 172.06(12) . . ? C3 Mo1 N5 100.04(12) . . ? C1 Mo1 N5 175.49(12) . . ? C2 Mo1 N5 96.46(13) . . ? N1 Mo1 N5 83.41(10) . . ? C3 Mo1 N3 174.68(13) . . ? C1 Mo1 N3 94.74(13) . . ? C2 Mo1 N3 91.47(12) . . ? N1 Mo1 N3 80.66(10) . . ? N5 Mo1 N3 80.88(10) . . ? C25 P1 C37 106.10(15) . . ? C25 P1 C31 101.63(15) . . ? C37 P1 C31 101.65(15) . . ? C25 P1 Pt1 115.77(11) . . ? C37 P1 Pt1 106.64(10) . . ? C31 P1 Pt1 123.19(11) . . ? C43 P2 C49 111.71(15) . . ? C43 P2 C55 104.64(15) . . ? C49 P2 C55 97.89(14) . . ? C43 P2 Pt1 107.41(10) . . ? C49 P2 Pt1 115.25(11) . . ? C55 P2 Pt1 119.37(10) . . ? C4 N1 N2 106.6(3) . . ? C4 N1 Mo1 131.9(2) . . ? N2 N1 Mo1 121.14(19) . . ? C7 N2 N1 110.1(3) . . ? C7 N2 B1 129.8(3) . . ? N1 N2 B1 120.0(3) . . ? C9 N3 N4 106.5(3) . . ? C9 N3 Mo1 133.7(3) . . ? N4 N3 Mo1 118.7(2) . . ? C12 N4 N3 109.9(3) . . ? C12 N4 B1 129.9(3) . . ? N3 N4 B1 120.2(3) . . ? C14 N5 N6 106.5(3) . . ? C14 N5 Mo1 132.5(2) . . ? N6 N5 Mo1 120.15(19) . . ? C17 N6 N5 110.0(3) . . ? C17 N6 B1 130.3(3) . . ? N5 N6 B1 119.5(3) . . ? N6 B1 N2 109.5(3) . . ? N6 B1 N4 108.6(3) . . ? N2 B1 N4 109.1(3) . . ? N6 B1 H1 109.9 . . ? N2 B1 H1 109.9 . . ? N4 B1 H1 109.9 . . ? O1 C1 Mo1 176.9(3) . . ? O2 C2 Mo1 176.4(3) . . ? Mo1 C3 Se1 166.5(2) . . ? N1 C4 C6 109.3(3) . . ? N1 C4 C5 122.1(3) . . ? C6 C4 C5 128.6(3) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.4 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C7 C6 C4 106.5(3) . . ? C7 C6 H6 126.7 . . ? C4 C6 H6 126.7 . . ? N2 C7 C6 107.5(3) . . ? N2 C7 C8 123.5(3) . . ? C6 C7 C8 129.0(3) . . ? C7 C8 H8A 109.4 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? N3 C9 C11 109.5(4) . . ? N3 C9 C10 121.5(3) . . ? C11 C9 C10 129.0(3) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.4 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 C9 106.7(3) . . ? C12 C11 H11 126.6 . . ? C9 C11 H11 126.6 . . ? N4 C12 C11 107.4(3) . . ? N4 C12 C13 122.9(4) . . ? C11 C12 C13 129.7(3) . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? N5 C14 C16 109.6(3) . . ? N5 C14 C15 121.3(3) . . ? C16 C14 C15 129.0(3) . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.4 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C17 C16 C14 106.4(3) . . ? C17 C16 H16 126.8 . . ? C14 C16 H16 126.8 . . ? N6 C17 C16 107.5(3) . . ? N6 C17 C18 122.8(3) . . ? C16 C17 C18 129.7(3) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.4 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C20 C19 Pt1 174.7(3) . . ? C19 C20 C21 175.7(3) . . ? C20 C21 C22 109.6(3) . . ? C20 C21 C23 108.5(3) . . ? C22 C21 C23 110.3(3) . . ? C20 C21 C24 111.3(3) . . ? C22 C21 C24 108.6(3) . . ? C23 C21 C24 108.6(3) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.4 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C30 C25 C26 119.5(3) . . ? C30 C25 P1 119.6(2) . . ? C26 C25 P1 120.8(3) . . ? C27 C26 C25 120.2(4) . . ? C27 C26 H26 119.9 . . ? C25 C26 H26 119.9 . . ? C28 C27 C26 120.0(4) . . ? C28 C27 H27 120.0 . . ? C26 C27 H27 120.0 . . ? C27 C28 C29 120.5(4) . . ? C27 C28 H28 119.7 . . ? C29 C28 H28 119.7 . . ? C30 C29 C28 119.5(4) . . ? C30 C29 H29 120.2 . . ? C28 C29 H29 120.2 . . ? C29 C30 C25 120.3(3) . . ? C29 C30 H30 119.9 . . ? C25 C30 H30 119.9 . . ? C36 C31 C32 118.1(3) . . ? C36 C31 P1 119.8(3) . . ? C32 C31 P1 122.1(2) . . ? C33 C32 C31 121.1(3) . . ? C33 C32 H32 119.5 . . ? C31 C32 H32 119.5 . . ? C32 C33 C34 120.3(4) . . ? C32 C33 H33 119.9 . . ? C34 C33 H33 119.9 . . ? C35 C34 C33 119.5(3) . . ? C35 C34 H34 120.3 . . ? C33 C34 H34 120.3 . . ? C34 C35 C36 120.6(3) . . ? C34 C35 H35 119.7 . . ? C36 C35 H35 119.7 . . ? C35 C36 C31 120.5(3) . . ? C35 C36 H36 119.8 . . ? C31 C36 H36 119.8 . . ? C42 C37 C38 119.2(3) . . ? C42 C37 P1 124.0(3) . . ? C38 C37 P1 116.9(2) . . ? C39 C38 C37 120.1(3) . . ? C39 C38 H38 120.0 . . ? C37 C38 H38 120.0 . . ? C40 C39 C38 120.3(3) . . ? C40 C39 H39 119.9 . . ? C38 C39 H39 119.9 . . ? C41 C40 C39 119.9(3) . . ? C41 C40 H40 120.1 . . ? C39 C40 H40 120.1 . . ? C40 C41 C42 120.6(3) . . ? C40 C41 H41 119.7 . . ? C42 C41 H41 119.7 . . ? C37 C42 C41 119.9(3) . . ? C37 C42 H42 120.0 . . ? C41 C42 H42 120.0 . . ? C48 C43 C44 118.5(3) . . ? C48 C43 P2 126.8(2) . . ? C44 C43 P2 114.6(2) . . ? C45 C44 C43 120.5(3) . . ? C45 C44 H44 119.7 . . ? C43 C44 H44 119.7 . . ? C44 C45 C46 120.5(3) . . ? C44 C45 H45 119.7 . . ? C46 C45 H45 119.7 . . ? C45 C46 C47 119.5(3) . . ? C45 C46 H46 120.2 . . ? C47 C46 H46 120.2 . . ? C48 C47 C46 120.3(3) . . ? C48 C47 H47 119.8 . . ? C46 C47 H47 119.8 . . ? C47 C48 C43 120.5(3) . . ? C47 C48 H48 119.7 . . ? C43 C48 H48 119.7 . . ? C50 C49 C54 119.5(3) . . ? C50 C49 P2 117.3(2) . . ? C54 C49 P2 122.6(3) . . ? C49 C50 C51 120.6(3) . . ? C49 C50 H50 119.7 . . ? C51 C50 H50 119.7 . . ? C52 C51 C50 119.2(3) . . ? C52 C51 H51 120.4 . . ? C50 C51 H51 120.4 . . ? C53 C52 C51 120.6(3) . . ? C53 C52 H52 119.7 . . ? C51 C52 H52 119.7 . . ? C52 C53 C54 120.1(3) . . ? C52 C53 H53 120.0 . . ? C54 C53 H53 120.0 . . ? C53 C54 C49 120.0(3) . . ? C53 C54 H54 120.0 . . ? C49 C54 H54 120.0 . . ? C60 C55 C56 118.9(3) . . ? C60 C55 P2 122.5(3) . . ? C56 C55 P2 118.1(3) . . ? C57 C56 C55 120.7(4) . . ? C57 C56 H56 119.7 . . ? C55 C56 H56 119.7 . . ? C56 C57 C58 119.9(4) . . ? C56 C57 H57 120.1 . . ? C58 C57 H57 120.1 . . ? C59 C58 C57 119.7(4) . . ? C59 C58 H58 120.2 . . ? C57 C58 H58 120.2 . . ? C58 C59 C60 120.8(4) . . ? C58 C59 H59 119.6 . . ? C60 C59 H59 119.6 . . ? C59 C60 C55 120.1(4) . . ? C59 C60 H60 120.0 . . ? C55 C60 H60 120.0 . . ? Cl1 C61 Cl2 111.9(4) . . ? Cl1 C61 H61A 109.2 . . ? Cl2 C61 H61A 109.2 . . ? Cl1 C61 H61B 109.2 . . ? Cl2 C61 H61B 109.2 . . ? H61A C61 H61B 107.9 . . ? Cl3A C62A Cl4A 114.4(4) . . ? Cl3A C62A H62A 108.7 . . ? Cl4A C62A H62A 108.7 . . ? Cl3A C62A H62B 108.7 . . ? Cl4A C62A H62B 108.7 . . ? H62A C62A H62B 107.6 . . ? Cl3B C62B Cl4B 112.7(15) . . ? Cl3B C62B H62C 109.1 . . ? Cl4B C62B H62C 109.1 . . ? Cl3B C62B H62D 109.1 . . ? Cl4B C62B H62D 109.1 . . ? H62C C62B H62D 107.8 . . ? O3A C63A C64A 125.5(19) . . ? O3A C63A H63A 105.9 . . ? C64A C63A H63A 105.9 . . ? O3A C63A H63B 105.9 . . ? C64A C63A H63B 105.9 . . ? H63A C63A H63B 106.3 . . ? O3A C63A H64F 110.0 . . ? C63A C64A H64A 115.4 . . ? C63A C64A H64B 108.5 . . ? H64A C64A H64B 109.5 . . ? C63A C64A H64C 104.2 . . ? H64A C64A H64C 109.5 . . ? H64B C64A H64C 109.5 . . ? O3B C63B C64B 119.6(19) . . ? O3B C63B H64C 109.3 . . ? O3B C63B H63C 107.4 . . ? C64B C63B H63C 107.4 . . ? O3B C63B H63D 107.4 . . ? C64B C63B H63D 107.4 . . ? H63C C63B H63D 106.9 . . ? C63B C64B H64D 109.1 . . ? C63B C64B H64E 106.0 . . ? H64D C64B H64E 109.5 . . ? C63B C64B H64F 113.2 . . ? H64D C64B H64F 109.5 . . ? H64E C64B H64F 109.5 . . ? O4A C65A C66A 102(2) . . ? O4A C65A H65A 111.3 . . ? C66A C65A H65A 111.3 . . ? O4A C65A H65B 111.3 . . ? C66A C65A H65B 111.3 . . ? H65A C65A H65B 109.2 . . ? H65A C65A H66G 117.1 . . ? C65A C66A H66A 108.4 . . ? C65A C66A H66B 108.7 . . ? H66A C66A H66B 109.5 . . ? C65A C66A H66C 111.3 . . ? H66A C66A H66C 109.5 . . ? H66B C66A H66C 109.5 . . ? C65A C66A H66D 102.7 . . ? O4B C65B C66B 102(2) . . ? O4B C65B H66B 106.2 . . ? O4B C65B H65C 111.3 . . ? C66B C65B H65C 111.3 . . ? H66B C65B H65C 112.9 . . ? O4B C65B H65D 111.3 . . ? C66B C65B H65D 111.3 . . ? H65C C65B H65D 109.2 . . ? H66D C66B H66E 109.5 . . ? H66D C66B H66F 109.5 . . ? H66E C66B H66F 109.5 . . ? O4C C65C C66C 104(2) . . ? O4C C65C H65E 110.9 . . ? C66C C65C H65E 110.9 . . ? O4C C65C H65F 110.9 . . ? C66C C65C H65F 110.9 . . ? H65E C65C H65F 108.9 . . ? C65C C66C H66G 109.7 . . ? C65C C66C H66H 109.0 . . ? H66G C66C H66H 109.5 . . ? C65C C66C H66I 109.7 . . ? H66G C66C H66I 109.5 . . ? H66H C66C H66I 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 C19 Pt1 Se1 C3 -49.33(14) . . . . ? P1 Pt1 Se1 C3 136.99(11) . . . . ? P2 Pt1 P1 C25 110.77(12) . . . . ? Se1 Pt1 P1 C25 -72.16(11) . . . . ? P2 Pt1 P1 C37 -131.48(11) . . . . ? Se1 Pt1 P1 C37 45.59(11) . . . . ? P2 Pt1 P1 C31 -14.91(13) . . . . ? Se1 Pt1 P1 C31 162.16(13) . . . . ? C19 Pt1 P2 C43 -103.28(14) . . . . ? P1 Pt1 P2 C43 70.08(11) . . . . ? C19 Pt1 P2 C49 131.51(15) . . . . ? P1 Pt1 P2 C49 -55.12(12) . . . . ? C19 Pt1 P2 C55 15.43(15) . . . . ? P1 Pt1 P2 C55 -171.20(13) . . . . ? C3 Mo1 N1 C4 -45.4(3) . . . . ? C1 Mo1 N1 C4 40.1(3) . . . . ? N5 Mo1 N1 C4 -144.1(3) . . . . ? N3 Mo1 N1 C4 134.1(3) . . . . ? C3 Mo1 N1 N2 142.5(2) . . . . ? C1 Mo1 N1 N2 -132.0(2) . . . . ? N5 Mo1 N1 N2 43.8(2) . . . . ? N3 Mo1 N1 N2 -38.0(2) . . . . ? C4 N1 N2 C7 0.5(4) . . . . ? Mo1 N1 N2 C7 174.3(2) . . . . ? C4 N1 N2 B1 177.4(3) . . . . ? Mo1 N1 N2 B1 -8.8(4) . . . . ? C1 Mo1 N3 C9 -49.9(3) . . . . ? C2 Mo1 N3 C9 34.9(3) . . . . ? N1 Mo1 N3 C9 -144.1(3) . . . . ? N5 Mo1 N3 C9 131.2(3) . . . . ? C1 Mo1 N3 N4 144.0(2) . . . . ? C2 Mo1 N3 N4 -131.2(2) . . . . ? N1 Mo1 N3 N4 49.9(2) . . . . ? N5 Mo1 N3 N4 -34.9(2) . . . . ? C9 N3 N4 C12 -1.4(3) . . . . ? Mo1 N3 N4 C12 168.2(2) . . . . ? C9 N3 N4 B1 176.7(3) . . . . ? Mo1 N3 N4 B1 -13.8(4) . . . . ? C3 Mo1 N5 C14 32.5(3) . . . . ? C2 Mo1 N5 C14 -51.7(3) . . . . ? N1 Mo1 N5 C14 136.3(3) . . . . ? N3 Mo1 N5 C14 -142.2(3) . . . . ? C3 Mo1 N5 N6 -135.4(2) . . . . ? C2 Mo1 N5 N6 140.4(2) . . . . ? N1 Mo1 N5 N6 -31.6(2) . . . . ? N3 Mo1 N5 N6 49.9(2) . . . . ? C14 N5 N6 C17 -1.0(3) . . . . ? Mo1 N5 N6 C17 169.7(2) . . . . ? C14 N5 N6 B1 174.7(3) . . . . ? Mo1 N5 N6 B1 -14.6(4) . . . . ? C17 N6 B1 N2 -118.1(4) . . . . ? N5 N6 B1 N2 67.2(4) . . . . ? C17 N6 B1 N4 122.9(4) . . . . ? N5 N6 B1 N4 -51.8(4) . . . . ? C7 N2 B1 N6 122.8(4) . . . . ? N1 N2 B1 N6 -53.5(4) . . . . ? C7 N2 B1 N4 -118.5(4) . . . . ? N1 N2 B1 N4 65.2(4) . . . . ? C12 N4 B1 N6 -113.4(4) . . . . ? N3 N4 B1 N6 69.0(4) . . . . ? C12 N4 B1 N2 127.4(3) . . . . ? N3 N4 B1 N2 -50.2(4) . . . . ? C1 Mo1 C3 Se1 68.6(8) . . . . ? C2 Mo1 C3 Se1 -16.6(8) . . . . ? N1 Mo1 C3 Se1 162.3(8) . . . . ? N5 Mo1 C3 Se1 -112.0(8) . . . . ? Pt1 Se1 C3 Mo1 -153.9(8) . . . . ? N2 N1 C4 C6 -0.3(4) . . . . ? Mo1 N1 C4 C6 -173.1(2) . . . . ? N2 N1 C4 C5 179.9(3) . . . . ? Mo1 N1 C4 C5 7.0(5) . . . . ? N1 C4 C6 C7 0.0(4) . . . . ? C5 C4 C6 C7 179.8(4) . . . . ? N1 N2 C7 C6 -0.5(4) . . . . ? B1 N2 C7 C6 -177.1(3) . . . . ? N1 N2 C7 C8 179.8(3) . . . . ? B1 N2 C7 C8 3.2(6) . . . . ? C4 C6 C7 N2 0.3(4) . . . . ? C4 C6 C7 C8 180.0(4) . . . . ? N4 N3 C9 C11 0.7(4) . . . . ? Mo1 N3 C9 C11 -166.6(2) . . . . ? N4 N3 C9 C10 -179.1(3) . . . . ? Mo1 N3 C9 C10 13.6(5) . . . . ? N3 C9 C11 C12 0.3(4) . . . . ? C10 C9 C11 C12 -180.0(4) . . . . ? N3 N4 C12 C11 1.5(4) . . . . ? B1 N4 C12 C11 -176.3(3) . . . . ? N3 N4 C12 C13 -178.8(3) . . . . ? B1 N4 C12 C13 3.4(5) . . . . ? C9 C11 C12 N4 -1.1(4) . . . . ? C9 C11 C12 C13 179.2(3) . . . . ? N6 N5 C14 C16 0.7(3) . . . . ? Mo1 N5 C14 C16 -168.5(2) . . . . ? N6 N5 C14 C15 -176.9(3) . . . . ? Mo1 N5 C14 C15 14.0(5) . . . . ? N5 C14 C16 C17 -0.1(4) . . . . ? C15 C14 C16 C17 177.3(3) . . . . ? N5 N6 C17 C16 1.0(4) . . . . ? B1 N6 C17 C16 -174.1(3) . . . . ? N5 N6 C17 C18 -179.6(3) . . . . ? B1 N6 C17 C18 5.3(5) . . . . ? C14 C16 C17 N6 -0.6(4) . . . . ? C14 C16 C17 C18 -179.9(4) . . . . ? C37 P1 C25 C30 -111.6(3) . . . . ? C31 P1 C25 C30 142.6(3) . . . . ? Pt1 P1 C25 C30 6.5(3) . . . . ? C37 P1 C25 C26 68.5(3) . . . . ? C31 P1 C25 C26 -37.4(3) . . . . ? Pt1 P1 C25 C26 -173.4(2) . . . . ? C30 C25 C26 C27 0.9(6) . . . . ? P1 C25 C26 C27 -179.2(3) . . . . ? C25 C26 C27 C28 -0.5(7) . . . . ? C26 C27 C28 C29 -0.6(8) . . . . ? C27 C28 C29 C30 1.4(7) . . . . ? C28 C29 C30 C25 -1.0(6) . . . . ? C26 C25 C30 C29 -0.1(5) . . . . ? P1 C25 C30 C29 180.0(3) . . . . ? C25 P1 C31 C36 -47.4(3) . . . . ? C37 P1 C31 C36 -156.7(3) . . . . ? Pt1 P1 C31 C36 84.3(3) . . . . ? C25 P1 C31 C32 130.9(3) . . . . ? C37 P1 C31 C32 21.6(3) . . . . ? Pt1 P1 C31 C32 -97.4(3) . . . . ? C36 C31 C32 C33 1.2(5) . . . . ? P1 C31 C32 C33 -177.1(3) . . . . ? C31 C32 C33 C34 -0.8(6) . . . . ? C32 C33 C34 C35 -0.8(6) . . . . ? C33 C34 C35 C36 2.1(6) . . . . ? C34 C35 C36 C31 -1.7(5) . . . . ? C32 C31 C36 C35 0.1(5) . . . . ? P1 C31 C36 C35 178.4(3) . . . . ? C25 P1 C37 C42 -4.2(3) . . . . ? C31 P1 C37 C42 101.7(3) . . . . ? Pt1 P1 C37 C42 -128.2(3) . . . . ? C25 P1 C37 C38 175.4(2) . . . . ? C31 P1 C37 C38 -78.7(3) . . . . ? Pt1 P1 C37 C38 51.5(3) . . . . ? C42 C37 C38 C39 -0.3(5) . . . . ? P1 C37 C38 C39 180.0(3) . . . . ? C37 C38 C39 C40 -0.3(5) . . . . ? C38 C39 C40 C41 1.0(6) . . . . ? C39 C40 C41 C42 -1.1(6) . . . . ? C38 C37 C42 C41 0.3(5) . . . . ? P1 C37 C42 C41 179.9(3) . . . . ? C40 C41 C42 C37 0.5(5) . . . . ? C49 P2 C43 C48 6.7(3) . . . . ? C55 P2 C43 C48 111.6(3) . . . . ? Pt1 P2 C43 C48 -120.6(3) . . . . ? C49 P2 C43 C44 -177.5(2) . . . . ? C55 P2 C43 C44 -72.6(3) . . . . ? Pt1 P2 C43 C44 55.2(3) . . . . ? C48 C43 C44 C45 -0.2(5) . . . . ? P2 C43 C44 C45 -176.4(3) . . . . ? C43 C44 C45 C46 -0.6(5) . . . . ? C44 C45 C46 C47 1.0(5) . . . . ? C45 C46 C47 C48 -0.7(5) . . . . ? C46 C47 C48 C43 0.0(5) . . . . ? C44 C43 C48 C47 0.5(5) . . . . ? P2 C43 C48 C47 176.1(3) . . . . ? C43 P2 C49 C50 -146.8(3) . . . . ? C55 P2 C49 C50 103.9(3) . . . . ? Pt1 P2 C49 C50 -23.8(3) . . . . ? C43 P2 C49 C54 42.3(3) . . . . ? C55 P2 C49 C54 -67.0(3) . . . . ? Pt1 P2 C49 C54 165.3(2) . . . . ? C54 C49 C50 C51 -2.5(5) . . . . ? P2 C49 C50 C51 -173.7(3) . . . . ? C49 C50 C51 C52 -0.6(5) . . . . ? C50 C51 C52 C53 1.9(5) . . . . ? C51 C52 C53 C54 -0.3(5) . . . . ? C52 C53 C54 C49 -2.8(5) . . . . ? C50 C49 C54 C53 4.1(5) . . . . ? P2 C49 C54 C53 174.8(3) . . . . ? C43 P2 C55 C60 -10.8(3) . . . . ? C49 P2 C55 C60 104.2(3) . . . . ? Pt1 P2 C55 C60 -130.9(2) . . . . ? C43 P2 C55 C56 177.9(2) . . . . ? C49 P2 C55 C56 -67.2(3) . . . . ? Pt1 P2 C55 C56 57.7(3) . . . . ? C60 C55 C56 C57 -1.2(5) . . . . ? P2 C55 C56 C57 170.5(3) . . . . ? C55 C56 C57 C58 1.3(5) . . . . ? C56 C57 C58 C59 -0.1(6) . . . . ? C57 C58 C59 C60 -1.2(5) . . . . ? C58 C59 C60 C55 1.4(5) . . . . ? C56 C55 C60 C59 -0.2(5) . . . . ? P2 C55 C60 C59 -171.5(3) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 30.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.920 _refine_diff_density_min -1.093 _refine_diff_density_rms 0.119 # Attachment 'Compound 4 Revised.cif' data_lmc50 _database_code_depnum_ccdc_archive 'CCDC 659481' _audit_creation_date 06-08-24 _audit_creation_method CRYSTALS_ver_12.18 _audit_update_record ; 2006-08-24 - Report on C60 H61 B Mo N6 O2 P2 Pt Se by Anthony C. Willis for Anthony F. Hill and Lorraine Caldwell 2006-08-25 - passes checkcif tests with minor warnings ; _oxford_structure_analysis_title '8221650 lmc50' _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 25.2562(5) _cell_length_b 12.3965(2) _cell_length_c 37.3364(7) _cell_angle_alpha 90 _cell_angle_beta 98.6699(8) _cell_angle_gamma 90 _cell_volume 11556.0(4) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1 ' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x+1/2,y+1/2,z -x+1/2,-y+1/2,-z -x,y,-z+1/2 x,-y,z+1/2 -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403 -0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Mo -1.6832 0.6857 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429 61.6584 4.3875 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Pt -1.7033 8.3905 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103 11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Se -0.0929 2.2259 17.0006 2.4098 5.8196 0.2726 3.9731 15.2372 4.3543 43.8163 2.8409 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 8 # Given Formula = C60 H61 B1 Mo1 N6 O2 P2 Pt1 Se1 # Dc = 1.54 Fooo = 5344.00 Mu = 33.68 M = 1340.93 # Found Formula = C60 H61 B1 Mo1 N6 O2 P2 Pt1 Se1 # Dc = 1.54 FOOO = 5344.00 Mu = 33.68 M = 1340.93 _chemical_formula_sum 'C60 H61 B Mo N6 O2 P2 Pt Se' _chemical_formula_moiety 'C60 H61 B Mo N6 O2 P2 Pt Se' _chemical_compound_source local _chemical_formula_weight 1340.93 _cell_measurement_reflns_used 329860 _cell_measurement_theta_min 3 _cell_measurement_theta_max 27 _cell_measurement_temperature 200 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_min 0.03 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_max 0.29 _exptl_crystal_density_diffrn 1.541 _exptl_crystal_density_meas 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 5344 _exptl_absorpt_coefficient_mu 3.368 # Sheldrick geometric approximatio 0.69 0.90 # Absorption correction loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1 0 0 0.040 -1 0 0 0.070 0 1 0 0.120 0 -1 0 0.170 0 0 1 0.017 0 0 -1 0.010 -1 1 0 0.121 1 -1 0 0.141 -1 -1 0 0.170 1 1 0 0.100 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.548 _exptl_absorpt_correction_T_max 0.914 _exptl_absorpt_process_details ; via Gaussian method (Coppens, 1970) implemented in maXus (2000) ; #_diffrn_reflns_av_R_equivalents 0.037 # For a Kappa CCD, set Tmin to 1.0 and # Tmax to the ratio of max:min frame scales in scale_all.log _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method ' \f and \w scans with CCD ' _diffrn_special_details ; CCD data collecting conditions- phi and omega scans of width 0.5 deg at rate 50 sec/frame, crystal-detector distance 48mm, multiple scan sets so over 95 percent of data collected with 4-fold redundancy or more. ; # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'COLLECT (Nonius BV, 1997)' _computing_data_reduction 'Denzo/Scalepack (Otwinowski & Minor, 1997)' _computing_cell_refinement 'Denzo/Scalepack ' _computing_structure_solution 'SIR92 (Altomare et al, 1994)' _computing_structure_refinement 'CRYSTALS (Watkin et al 2003)' _computing_publication_material 'CRYSTALS ' _computing_molecular_graphics ; ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997) ; _diffrn_standards_interval_time ? _diffrn_standards_interval_count ? _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 200 _diffrn_reflns_number 88179 _reflns_number_total 13327 _diffrn_reflns_av_R_equivalents 0.061 # Number of reflections with Friedels Law is 13327 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 13427 _diffrn_reflns_theta_min 2.774 _diffrn_reflns_theta_max 27.624 _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 27.072 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -48 _diffrn_reflns_limit_l_max 44 _reflns_limit_h_min -32 _reflns_limit_h_max 32 _reflns_limit_k_min 0 _reflns_limit_k_max 16 _reflns_limit_l_min 0 _reflns_limit_l_max 48 _oxford_diffrn_Wilson_B_factor 2.36 _oxford_diffrn_Wilson_scale 408.39 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -0.48 _refine_diff_density_max 0.52 _refine_ls_number_reflns 7481 _refine_ls_number_restraints 42 _refine_ls_number_parameters 695 #_refine_ls_R_factor_ref 0.0229 _refine_ls_wR_factor_ref 0.0265 _refine_ls_goodness_of_fit_ref 1.0980 #_reflns_number_all 13292 _refine_ls_R_factor_all 0.0619 _refine_ls_wR_factor_all 0.0368 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>3.0\s(I) _reflns_number_gt 7481 _refine_ls_R_factor_gt 0.0229 _refine_ls_wR_factor_gt 0.0265 _refine_ls_shift/su_max 0.003401 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment noref # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Carruthers & Watkin, 1979, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 0.931 0.161 0.776 ; #============================================================================== # 4. TEXT _publ_section_abstract #Text of the abstract ; The crystal structure of [Mo(CO)~2~(C~15~H~22~BN~6~)CSePt(C~18~H~15~P)~2~(C~6~H~9~)] is reported. ; _publ_section_comment #Text of the paper ; The crystallographic asymmetric unit consists of one [Mo(CO)~2~(C~15~H~22~BN~6~)CSePt(C~18~H~15~P)~2~(C~6~H~9~)] molecule. The methyl C atoms of the tert-butyl group were initially each refined as single sites, but gave very elongated displacement ellipsoids. Each atom was therefore split over two sites, corresponding to a small degree of rotational disorder of the --C\\tb C--CMe~3~ ligand. Restraints were imposed on distances and angles for each image of the t-butyl group and between displacement parameters of adjacent atoms. The relative populations of the two images were refined. The biggest peaks in the final difference electron density map are located close to the Pt atom. ; _publ_section_acknowledgements # Acknowledgments ; ? ; _publ_section_figure_captions #Captions to figures ; ? ; _publ_section_exptl_refinement # see also _refine_ls_hydrogen for refinement keywords. ; H atoms were included at idealized positions, methyl groups aligned to best-match peaks in difference electron density maps, and ride on the atom to which they are attached. ; _publ_section_exptl_prep ; The compound was prepared by LMC and recrystallized from dichloromethane/ethanol. The sample ID was LC298.2. ; #**************************************************************************** # Insert your own references if required - in alphabetical order _publ_section_references ; Mackay, S., Gilmore, C. J., Edwards, C., Stewart, N. & Shankland, K. (2000). maXus Computer Program for the Solution and Refinement of Crystal Structures. Nonius, The Netherlands, MacScience, Japan & The University of Glasgow. Coppens, P. (1970). The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis. Crystallographic Computing. F. R. Ahmed, S. R. Hall and C. P. Huber, eds., Munksgaard. Copenhagen. pp 255-270. Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C., Polidori, G. & Camalli, M. (1994) SIR92 - a program for automatic solution of crystal structures by direct methods. J. Appl. Cryst. 27, 435-435 Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K., Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Nonius BV, COLLECT Software, 1997-2001) Otwinowski, Z. & Minor, W. (1997), Processing of X-ray Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Carruthers, J.R. & Watkin, D.J. (1979), Acta Cryst. A35, 698-699. Molecular Structure Corporation. (1992-1997). teXsan. Single Crystal Structure Analysis Software. Version 1.8. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Johnson, C.K. (1976) ORTEP-II, A Fortran Thermal-Ellipsoid Plot Program, Report ORNL-5138, Oak Ridge National Laboratory, Oak Ridge, Tennessee, USA. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Pt1 Pt 0.579137(5) 0.590135(11) 0.411763(4) 0.0276 1.0000 Uani . . . . . . Mo1 Mo 0.743512(14) 0.49290(3) 0.352695(10) 0.0337 1.0000 Uani . . . . . . Se1 Se 0.677451(15) 0.56366(3) 0.429075(10) 0.0366 1.0000 Uani . . . . . . P1 P 0.55688(4) 0.40960(8) 0.41207(2) 0.0285 1.0000 Uani . . . . . . P2 P 0.58615(4) 0.77655(7) 0.41211(3) 0.0300 1.0000 Uani . . . . . . O20 O 0.75100(16) 0.7443(3) 0.34815(10) 0.0671 1.0000 Uani . . . . . . O30 O 0.82826(14) 0.5158(3) 0.42305(10) 0.0643 1.0000 Uani . . . . . . N21 N 0.80796(13) 0.4652(3) 0.31601(9) 0.0372 1.0000 Uani . . . . . . N22 N 0.79857(13) 0.3891(3) 0.28889(9) 0.0360 1.0000 Uani . . . . . . N31 N 0.73973(13) 0.3115(3) 0.34948(9) 0.0348 1.0000 Uani . . . . . . N32 N 0.73836(12) 0.2606(3) 0.31660(9) 0.0367 1.0000 Uani . . . . . . N41 N 0.68651(13) 0.4752(3) 0.30116(9) 0.0352 1.0000 Uani . . . . . . N42 N 0.69767(13) 0.4049(3) 0.27429(8) 0.0365 1.0000 Uani . . . . . . C1 C 0.70104(15) 0.5215(3) 0.38729(11) 0.0344 1.0000 Uani . . . . . . C20 C 0.74840(18) 0.6524(4) 0.34929(12) 0.0452 1.0000 Uani . . . . . . C23 C 0.84157(16) 0.3819(3) 0.27138(12) 0.0413 1.0000 Uani . . . . . . C24 C 0.87900(17) 0.4545(4) 0.28719(12) 0.0463 1.0000 Uani . . . . . . C25 C 0.85727(16) 0.5045(3) 0.31498(12) 0.0396 1.0000 Uani . . . . . . C26 C 0.8438(2) 0.3053(4) 0.24091(14) 0.0572 1.0000 Uani . . . . . . C27 C 0.88276(17) 0.5867(4) 0.34150(13) 0.0503 1.0000 Uani . . . . . . C30 C 0.79920(17) 0.5044(4) 0.39665(13) 0.0458 1.0000 Uani . . . . . . C33 C 0.73010(16) 0.1536(3) 0.32042(13) 0.0426 1.0000 Uani . . . . . . C34 C 0.72680(16) 0.1357(4) 0.35628(14) 0.0469 1.0000 Uani . . . . . . C35 C 0.73387(15) 0.2354(4) 0.37389(12) 0.0408 1.0000 Uani . . . . . . C36 C 0.7277(2) 0.0756(4) 0.28985(16) 0.0609 1.0000 Uani . . . . . . C37 C 0.73706(18) 0.2604(4) 0.41334(12) 0.0484 1.0000 Uani . . . . . . C43 C 0.65848(16) 0.4122(4) 0.24543(11) 0.0403 1.0000 Uani . . . . . . C44 C 0.62177(16) 0.4867(3) 0.25349(11) 0.0393 1.0000 Uani . . . . . . C45 C 0.63996(16) 0.5235(3) 0.28827(11) 0.0355 1.0000 Uani . . . . . . C46 C 0.65912(19) 0.3445(4) 0.21214(12) 0.0520 1.0000 Uani . . . . . . C47 C 0.61346(18) 0.5996(4) 0.31093(12) 0.0466 1.0000 Uani . . . . . . C51 C 0.50121(15) 0.6134(3) 0.39537(11) 0.0352 1.0000 Uani . . . . . . C52 C 0.45553(16) 0.6298(3) 0.38527(12) 0.0375 1.0000 Uani D . . . . . C53 C 0.39752(16) 0.6518(3) 0.37406(12) 0.0499 1.0000 Uani D U . . . . C54 C 0.3842(3) 0.6427(9) 0.33310(18) 0.0863 0.790(10) Uani D U P . . . C55 C 0.3644(3) 0.5760(9) 0.3932(3) 0.1138 0.790(10) Uani D U P . . . C56 C 0.3856(3) 0.7683(6) 0.3837(3) 0.0932 0.790(10) Uani D U P . . . C57 C 0.3893(10) 0.729(2) 0.3423(7) 0.0967 0.210(10) Uani D U P . . . C58 C 0.3724(8) 0.5425(12) 0.3631(9) 0.0797 0.210(10) Uani D U P . . . C59 C 0.3750(8) 0.693(3) 0.4068(5) 0.0851 0.210(10) Uani D U P . . . C111 C 0.60022(14) 0.3154(3) 0.44051(10) 0.0316 1.0000 Uani . . . . . . C112 C 0.62971(17) 0.3522(3) 0.47268(11) 0.0388 1.0000 Uani . . . . . . C113 C 0.66007(18) 0.2804(4) 0.49636(12) 0.0469 1.0000 Uani . . . . . . C114 C 0.66037(19) 0.1722(4) 0.48777(12) 0.0486 1.0000 Uani . . . . . . C115 C 0.63116(19) 0.1350(4) 0.45621(13) 0.0474 1.0000 Uani . . . . . . C116 C 0.60081(17) 0.2054(3) 0.43252(12) 0.0398 1.0000 Uani . . . . . . C121 C 0.55175(15) 0.3580(3) 0.36606(10) 0.0305 1.0000 Uani . . . . . . C122 C 0.59721(15) 0.3220(3) 0.35350(10) 0.0346 1.0000 Uani . . . . . . C123 C 0.59532(16) 0.2890(3) 0.31784(11) 0.0372 1.0000 Uani . . . . . . C124 C 0.54791(18) 0.2926(4) 0.29465(11) 0.0475 1.0000 Uani . . . . . . C125 C 0.5026(2) 0.3325(5) 0.30659(13) 0.0636 1.0000 Uani . . . . . . C126 C 0.50422(18) 0.3647(4) 0.34212(12) 0.0526 1.0000 Uani . . . . . . C131 C 0.49277(15) 0.3796(3) 0.42747(10) 0.0319 1.0000 Uani . . . . . . C132 C 0.47586(17) 0.4434(4) 0.45386(12) 0.0435 1.0000 Uani . . . . . . C133 C 0.42933(18) 0.4184(4) 0.46772(12) 0.0514 1.0000 Uani . . . . . . C134 C 0.39925(18) 0.3305(4) 0.45553(13) 0.0514 1.0000 Uani . . . . . . C135 C 0.41541(17) 0.2660(4) 0.42928(14) 0.0517 1.0000 Uani . . . . . . C136 C 0.46257(17) 0.2895(4) 0.41548(13) 0.0464 1.0000 Uani . . . . . . C211 C 0.64911(16) 0.8306(3) 0.43563(11) 0.0357 1.0000 Uani . . . . . . C212 C 0.65521(17) 0.8523(3) 0.47261(11) 0.0396 1.0000 Uani . . . . . . C213 C 0.70446(19) 0.8850(4) 0.49106(13) 0.0500 1.0000 Uani . . . . . . C214 C 0.74741(19) 0.8969(4) 0.47295(14) 0.0565 1.0000 Uani . . . . . . C215 C 0.7422(2) 0.8732(5) 0.43649(15) 0.0605 1.0000 Uani . . . . . . C216 C 0.69359(17) 0.8384(4) 0.41794(13) 0.0486 1.0000 Uani . . . . . . C221 C 0.57545(15) 0.8440(3) 0.36807(11) 0.0343 1.0000 Uani . . . . . . C222 C 0.53893(17) 0.8002(3) 0.34027(11) 0.0404 1.0000 Uani . . . . . . C223 C 0.52532(18) 0.8562(4) 0.30786(12) 0.0470 1.0000 Uani . . . . . . C224 C 0.5484(2) 0.9536(5) 0.30294(14) 0.0610 1.0000 Uani . . . . . . C225 C 0.5859(2) 0.9977(4) 0.33033(15) 0.0588 1.0000 Uani . . . . . . C226 C 0.5988(2) 0.9435(4) 0.36250(13) 0.0474 1.0000 Uani . . . . . . C231 C 0.53491(15) 0.8368(3) 0.43555(10) 0.0333 1.0000 Uani . . . . . . C232 C 0.51749(17) 0.7808(3) 0.46395(11) 0.0401 1.0000 Uani . . . . . . C233 C 0.47837(19) 0.8239(4) 0.48207(12) 0.0485 1.0000 Uani . . . . . . C234 C 0.4564(2) 0.9230(4) 0.47191(14) 0.0560 1.0000 Uani . . . . . . C235 C 0.4733(2) 0.9788(4) 0.44396(15) 0.0544 1.0000 Uani . . . . . . C236 C 0.51251(18) 0.9367(3) 0.42575(12) 0.0423 1.0000 Uani . . . . . . B1 B 0.74546(19) 0.3265(4) 0.28258(13) 0.0404 1.0000 Uani . . . . . . H1 H 0.7456 0.2763(4) 0.2616 0.0489 1.0000 Uiso R . . . . . H241 H 0.9150 0.4686 0.2801 0.0567 1.0000 Uiso R . . . . . H261 H 0.8790 0.3131 0.2319 0.0711 1.0000 Uiso R . . . . . H262 H 0.8400 0.2298 0.2496 0.0711 1.0000 Uiso R . . . . . H263 H 0.8141 0.3216 0.2208 0.0711 1.0000 Uiso R . . . . . H271 H 0.9192 0.6048 0.3359 0.0609 1.0000 Uiso R . . . . . H272 H 0.8859 0.5568 0.3666 0.0609 1.0000 Uiso R . . . . . H273 H 0.8602 0.6533 0.3397 0.0609 1.0000 Uiso R . . . . . H341 H 0.7205 0.0648 0.3677 0.0555 1.0000 Uiso R . . . . . H361 H 0.7213 0.0013 0.2987 0.0718 1.0000 Uiso R . . . . . H362 H 0.7624 0.0771 0.2800 0.0718 1.0000 Uiso R . . . . . H363 H 0.6979 0.0960 0.2703 0.0718 1.0000 Uiso R . . . . . H371 H 0.7316 0.1928 0.4269 0.0582 1.0000 Uiso R . . . . . H372 H 0.7731 0.2915 0.4227 0.0582 1.0000 Uiso R . . . . . H373 H 0.7086 0.3138 0.4168 0.0582 1.0000 Uiso R . . . . . H441 H 0.5884 0.5099 0.2374 0.0468 1.0000 Uiso R . . . . . H461 H 0.6269 0.3616 0.1940 0.0614 1.0000 Uiso R . . . . . H462 H 0.6923 0.3604 0.2015 0.0614 1.0000 Uiso R . . . . . H463 H 0.6586 0.2664 0.2188 0.0614 1.0000 Uiso R . . . . . H471 H 0.5795 0.6270 0.2966 0.0570 1.0000 Uiso R . . . . . H472 H 0.6379 0.6617 0.3184 0.0570 1.0000 Uiso R . . . . . H473 H 0.6052 0.5613 0.3330 0.0570 1.0000 Uiso R . . . . . H541 H 0.3452 0.6575 0.3254 0.0997 0.7904 Uiso R . . . . . H542 H 0.4059 0.6963 0.3215 0.0997 0.7904 Uiso R . . . . . H543 H 0.3928 0.5682 0.3254 0.0997 0.7904 Uiso R . . . . . H551 H 0.3255 0.5916 0.3854 0.1372 0.7904 Uiso R . . . . . H552 H 0.3736 0.5863 0.4199 0.1372 0.7904 Uiso R . . . . . H553 H 0.3722 0.4999 0.3868 0.1372 0.7904 Uiso R . . . . . H561 H 0.3467 0.7836 0.3762 0.1084 0.7904 Uiso R . . . . . H562 H 0.3952 0.7789 0.4105 0.1084 0.7904 Uiso R . . . . . H563 H 0.4073 0.8186 0.3708 0.1084 0.7904 Uiso R . . . . . H571 H 0.3502 0.743 0.3351 0.1115 0.2096 Uiso R . . . . . H572 H 0.4081 0.799 0.3494 0.1115 0.2096 Uiso R . . . . . H573 H 0.4042 0.697 0.3214 0.1115 0.2096 Uiso R . . . . . H581 H 0.3331 0.5516 0.3551 0.0962 0.2096 Uiso R . . . . . H582 H 0.3786 0.4922 0.3842 0.0962 0.2096 Uiso R . . . . . H583 H 0.3892 0.5120 0.3427 0.0962 0.2096 Uiso R . . . . . H591 H 0.3359 0.708 0.3998 0.0992 0.2096 Uiso R . . . . . H592 H 0.3940 0.760 0.4158 0.0992 0.2096 Uiso R . . . . . H593 H 0.3800 0.637 0.4263 0.0992 0.2096 Uiso R . . . . . H1121 H 0.6292 0.4306 0.4789 0.0463 1.0000 Uiso R . . . . . H1131 H 0.6814 0.3074(4) 0.51936(12) 0.0552 1.0000 Uiso R . . . . . H1141 H 0.6820 0.1206(4) 0.50462(12) 0.0580 1.0000 Uiso R . . . . . H1151 H 0.6317 0.0564(4) 0.45021(13) 0.0570 1.0000 Uiso R . . . . . H1161 H 0.5794 0.1774(3) 0.40972(12) 0.0477 1.0000 Uiso R . . . . . H1221 H 0.6320 0.3197(3) 0.37031(10) 0.0409 1.0000 Uiso R . . . . . H1231 H 0.6285 0.2626(3) 0.30910(11) 0.0451 1.0000 Uiso R . . . . . H1241 H 0.5461 0.2664(4) 0.26916(11) 0.0568 1.0000 Uiso R . . . . . H1251 H 0.4683 0.3380(5) 0.28934(13) 0.0744 1.0000 Uiso R . . . . . H1261 H 0.4711 0.3929(4) 0.35060(12) 0.0621 1.0000 Uiso R . . . . . H1321 H 0.4973 0.5081(4) 0.46309(12) 0.0521 1.0000 Uiso R . . . . . H1331 H 0.4177 0.4653(4) 0.48687(12) 0.0627 1.0000 Uiso R . . . . . H1341 H 0.3658 0.3133(4) 0.46564(13) 0.0626 1.0000 Uiso R . . . . . H1351 H 0.3934 0.2021(4) 0.42001(14) 0.0616 1.0000 Uiso R . . . . . H1361 H 0.4746 0.2411(4) 0.39685(13) 0.0560 1.0000 Uiso R . . . . . H2121 H 0.6240 0.8442(3) 0.48596(11) 0.0470 1.0000 Uiso R . . . . . H2131 H 0.7086 0.9000(4) 0.51765(13) 0.0585 1.0000 Uiso R . . . . . H2141 H 0.7825 0.9227(4) 0.48616(14) 0.0655 1.0000 Uiso R . . . . . H2151 H 0.7737 0.8811(5) 0.42339(15) 0.0721 1.0000 Uiso R . . . . . H2161 H 0.6905 0.8188(4) 0.39172(13) 0.0584 1.0000 Uiso R . . . . . H2221 H 0.5224 0.7283(3) 0.34357(11) 0.0488 1.0000 Uiso R . . . . . H2231 H 0.4985 0.8250(4) 0.28812(12) 0.0561 1.0000 Uiso R . . . . . H2241 H 0.5385 0.9935(5) 0.27962(14) 0.0751 1.0000 Uiso R . . . . . H2251 H 0.6033 1.0684(4) 0.32654(15) 0.0709 1.0000 Uiso R . . . . . H2261 H 0.6252 0.9757(4) 0.38224(13) 0.0574 1.0000 Uiso R . . . . . H2321 H 0.5333 0.7087(3) 0.47133(11) 0.0486 1.0000 Uiso R . . . . . H2331 H 0.4664 0.7832(4) 0.50246(12) 0.0594 1.0000 Uiso R . . . . . H2341 H 0.4281 0.9543(4) 0.48489(14) 0.0692 1.0000 Uiso R . . . . . H2351 H 0.4571 1.0506(4) 0.43666(15) 0.0665 1.0000 Uiso R . . . . . H2361 H 0.5247 0.9784(3) 0.40554(12) 0.0517 1.0000 Uiso 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 Pt1 0.02636(7) 0.02466(6) 0.03125(7) 0.00022(7) 0.00246(4) 0.00303(6) Mo1 0.03066(17) 0.03644(19) 0.03494(18) -0.00268(14) 0.00782(14) 0.00205(13) Se1 0.02761(17) 0.0478(2) 0.0335(2) -0.00628(16) 0.00198(14) 0.00682(15) P1 0.0294(4) 0.0238(4) 0.0316(4) 0.0001(4) 0.0023(3) 0.0021(4) P2 0.0309(5) 0.0245(4) 0.0344(5) 0.0013(4) 0.0044(4) 0.0013(4) O20 0.088(3) 0.042(2) 0.077(3) -0.0081(18) 0.033(2) -0.0035(18) O30 0.0457(19) 0.096(3) 0.048(2) -0.0113(19) -0.0021(16) -0.0031(19) N21 0.0318(17) 0.0401(19) 0.0406(19) -0.0036(15) 0.0087(14) -0.0005(14) N22 0.0341(16) 0.0392(19) 0.0363(17) -0.0045(14) 0.0105(13) 0.0049(13) N31 0.0323(16) 0.0343(17) 0.0377(18) -0.0007(15) 0.0048(13) 0.0020(13) N32 0.0313(16) 0.0361(18) 0.0421(19) -0.0040(15) 0.0040(13) 0.0000(14) N41 0.0384(18) 0.0332(17) 0.0342(17) -0.0018(14) 0.0065(14) 0.0044(14) N42 0.0364(16) 0.0409(18) 0.0330(16) -0.0005(15) 0.0077(13) 0.0068(15) C1 0.0302(19) 0.0317(19) 0.040(2) 0.0001(16) 0.0021(16) -0.0018(15) C20 0.049(3) 0.045(3) 0.045(3) -0.010(2) 0.018(2) -0.001(2) C23 0.039(2) 0.041(2) 0.047(2) 0.0017(18) 0.0144(18) 0.0110(17) C24 0.037(2) 0.054(3) 0.051(3) 0.003(2) 0.0159(19) -0.001(2) C25 0.029(2) 0.046(2) 0.043(2) 0.0035(18) 0.0058(17) 0.0001(16) C26 0.058(3) 0.056(3) 0.064(3) -0.007(2) 0.029(2) 0.009(2) C27 0.041(2) 0.058(3) 0.053(3) -0.004(2) 0.0110(19) -0.009(2) C30 0.032(2) 0.059(3) 0.049(3) -0.007(2) 0.012(2) 0.0013(18) C33 0.031(2) 0.037(2) 0.058(3) 0.0012(19) 0.0006(18) 0.0007(16) C34 0.033(2) 0.039(2) 0.066(3) 0.010(2) 0.001(2) 0.0022(18) C35 0.0267(18) 0.046(2) 0.050(2) 0.006(2) 0.0050(17) 0.0045(17) C36 0.067(3) 0.037(3) 0.075(4) -0.007(2) 0.001(3) 0.003(2) C37 0.041(2) 0.058(3) 0.046(2) 0.013(2) 0.0073(19) 0.008(2) C43 0.038(2) 0.043(2) 0.039(2) 0.004(2) 0.0008(15) 0.0010(19) C44 0.037(2) 0.042(2) 0.038(2) 0.0080(17) 0.0018(17) 0.0066(17) C45 0.035(2) 0.033(2) 0.040(2) 0.0069(17) 0.0115(16) 0.0057(16) C46 0.047(3) 0.061(3) 0.045(3) -0.006(2) -0.002(2) 0.004(2) C47 0.048(2) 0.044(2) 0.050(2) 0.006(2) 0.0159(19) 0.013(2) C51 0.0311(19) 0.0240(19) 0.048(2) 0.0002(15) -0.0004(16) 0.0011(14) C52 0.033(2) 0.0314(19) 0.047(2) 0.0077(17) 0.0048(17) -0.0008(16) C53 0.034(2) 0.047(3) 0.066(3) 0.009(2) -0.002(2) 0.0030(18) C54 0.047(4) 0.123(8) 0.079(5) -0.010(5) -0.023(4) 0.023(5) C55 0.030(3) 0.142(9) 0.170(11) 0.091(8) 0.017(5) 0.009(4) C56 0.051(4) 0.082(5) 0.138(9) -0.018(5) -0.015(5) 0.036(4) C57 0.063(13) 0.126(17) 0.091(15) 0.050(12) -0.023(12) 0.039(15) C58 0.015(9) 0.073(11) 0.152(19) 0.032(13) 0.016(11) -0.011(9) C59 0.037(11) 0.110(17) 0.102(14) -0.046(14) -0.013(10) 0.024(12) C111 0.0306(18) 0.0312(19) 0.0338(19) 0.0046(16) 0.0075(15) 0.0040(15) C112 0.045(2) 0.038(2) 0.033(2) 0.0001(17) 0.0040(17) 0.0076(18) C113 0.053(3) 0.052(3) 0.033(2) 0.0069(19) -0.0028(18) 0.010(2) C114 0.053(3) 0.048(3) 0.044(2) 0.019(2) 0.005(2) 0.017(2) C115 0.056(3) 0.032(2) 0.055(3) 0.011(2) 0.009(2) 0.007(2) C116 0.044(2) 0.029(2) 0.046(2) 0.0014(17) 0.0057(18) 0.0025(16) C121 0.0331(19) 0.0262(18) 0.0318(19) 0.0020(15) 0.0039(15) 0.0041(15) C122 0.0326(19) 0.032(2) 0.037(2) -0.0023(17) 0.0006(15) 0.0003(16) C123 0.040(2) 0.035(2) 0.038(2) -0.0010(16) 0.0099(17) 0.0009(17) C124 0.054(3) 0.059(3) 0.029(2) -0.0048(19) 0.0050(18) 0.001(2) C125 0.046(3) 0.103(4) 0.037(2) -0.012(3) -0.010(2) 0.015(3) C126 0.041(2) 0.076(3) 0.038(2) -0.008(2) -0.0027(18) 0.019(2) C131 0.0348(19) 0.0311(19) 0.0299(19) 0.0039(15) 0.0048(15) 0.0031(14) C132 0.041(2) 0.046(2) 0.044(2) -0.0037(19) 0.0055(18) 0.0013(18) C133 0.045(2) 0.068(3) 0.044(2) 0.001(2) 0.0151(19) 0.011(2) C134 0.038(2) 0.061(3) 0.057(3) 0.021(2) 0.014(2) 0.009(2) C135 0.037(2) 0.039(2) 0.078(3) 0.013(2) 0.005(2) -0.0008(19) C136 0.042(2) 0.037(2) 0.061(3) -0.005(2) 0.010(2) 0.0000(18) C211 0.040(2) 0.0234(18) 0.043(2) -0.0030(16) 0.0026(17) 0.0014(15) C212 0.043(2) 0.032(2) 0.042(2) 0.0006(17) 0.0021(18) 0.0019(17) C213 0.054(3) 0.050(3) 0.042(2) 0.000(2) -0.005(2) 0.001(2) C214 0.045(2) 0.053(3) 0.066(3) -0.003(2) -0.010(2) -0.005(2) C215 0.041(2) 0.073(3) 0.067(3) -0.008(3) 0.004(2) -0.008(2) C216 0.036(2) 0.060(3) 0.050(3) -0.004(2) 0.0064(19) -0.005(2) C221 0.034(2) 0.033(2) 0.037(2) 0.0007(16) 0.0100(16) 0.0077(16) C222 0.045(2) 0.038(2) 0.039(2) 0.0050(17) 0.0090(18) 0.0042(18) C223 0.045(2) 0.062(3) 0.033(2) 0.003(2) 0.0036(18) 0.009(2) C224 0.067(3) 0.067(3) 0.054(3) 0.023(3) 0.024(3) 0.017(3) C225 0.072(4) 0.048(3) 0.058(3) 0.016(2) 0.012(3) -0.008(2) C226 0.056(3) 0.038(2) 0.049(3) 0.0119(19) 0.012(2) -0.0084(19) C231 0.0341(19) 0.0316(19) 0.0331(19) 0.0004(15) 0.0015(15) 0.0001(15) C232 0.049(2) 0.034(2) 0.039(2) 0.0051(17) 0.0102(18) 0.0056(18) C233 0.056(3) 0.052(3) 0.041(2) 0.003(2) 0.017(2) 0.000(2) C234 0.051(3) 0.061(3) 0.061(3) -0.005(2) 0.025(2) 0.010(2) C235 0.053(3) 0.043(3) 0.070(3) 0.002(2) 0.019(2) 0.018(2) C236 0.048(2) 0.033(2) 0.048(2) 0.0028(17) 0.0145(19) 0.0064(17) B1 0.041(2) 0.041(3) 0.040(3) -0.004(2) 0.010(2) 0.005(2) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.05240(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Pt1 . Se1 . 2.4914(4) yes Pt1 . P1 . 2.3080(10) yes Pt1 . P2 . 2.3175(9) yes Pt1 . C51 . 1.992(4) yes Mo1 . N21 . 2.306(3) yes Mo1 . N31 . 2.253(3) yes Mo1 . N41 . 2.233(3) yes Mo1 . C1 . 1.834(4) yes Mo1 . C20 . 1.987(5) yes Mo1 . C30 . 1.999(5) yes Se1 . C1 . 1.828(4) yes P1 . C111 . 1.827(4) yes P1 . C121 . 1.819(4) yes P1 . C131 . 1.836(4) yes P2 . C211 . 1.824(4) yes P2 . C221 . 1.828(4) yes P2 . C231 . 1.827(4) yes O20 . C20 . 1.141(6) yes O30 . C30 . 1.145(6) yes N21 . N22 . 1.378(5) yes N21 . C25 . 1.343(5) yes N22 . C23 . 1.352(5) yes N22 . B1 . 1.537(6) yes N31 . N32 . 1.376(5) yes N31 . C35 . 1.336(5) yes N32 . C33 . 1.354(5) yes N32 . B1 . 1.543(6) yes N41 . N42 . 1.390(4) yes N41 . C45 . 1.342(5) yes N42 . C43 . 1.352(5) yes N42 . B1 . 1.544(6) yes C23 . C24 . 1.372(6) yes C23 . C26 . 1.489(6) yes C24 . C25 . 1.391(6) yes C24 . H241 . 1.000 no C25 . C27 . 1.496(6) yes C26 . H261 . 1.000 no C26 . H262 . 1.000 no C26 . H263 . 1.000 no C27 . H271 . 1.000 no C27 . H272 . 1.000 no C27 . H273 . 1.000 no C33 . C34 . 1.372(7) yes C33 . C36 . 1.490(7) yes C34 . C35 . 1.398(7) yes C34 . H341 . 1.000 no C35 . C37 . 1.496(6) yes C36 . H361 . 1.000 no C36 . H362 . 1.000 no C36 . H363 . 1.000 no C37 . H371 . 1.000 no C37 . H372 . 1.000 no C37 . H373 . 1.000 no C43 . C44 . 1.373(6) yes C43 . C46 . 1.502(6) yes C44 . C45 . 1.387(6) yes C44 . H441 . 1.000 no C45 . C47 . 1.492(6) yes C46 . H461 . 1.000 no C46 . H462 . 1.000 no C46 . H463 . 1.000 no C47 . H471 . 1.000 no C47 . H472 . 1.000 no C47 . H473 . 1.000 no C51 . C52 . 1.176(5) yes C52 . C53 . 1.487(6) yes C53 . C54 . 1.520(7) yes C53 . C55 . 1.507(7) yes C53 . C56 . 1.529(7) yes C53 . C57 . 1.516(9) yes C53 . C58 . 1.526(9) yes C53 . C59 . 1.511(9) yes C54 . H541 . 1.000 no C54 . H542 . 1.000 no C54 . H543 . 1.000 no C55 . H551 . 1.000 no C55 . H552 . 1.000 no C55 . H553 . 1.000 no C56 . H561 . 1.000 no C56 . H562 . 1.000 no C56 . H563 . 1.000 no C57 . H571 . 1.000 no C57 . H572 . 1.000 no C57 . H573 . 1.000 no C58 . H581 . 1.000 no C58 . H582 . 1.000 no C58 . H583 . 1.000 no C59 . H591 . 1.000 no C59 . H592 . 1.000 no C59 . H593 . 1.000 no C111 . C112 . 1.391(6) yes C111 . C116 . 1.396(6) yes C112 . C113 . 1.399(6) yes C112 . H1121 . 1.000 no C113 . C114 . 1.380(7) yes C113 . H1131 . 1.000 no C114 . C115 . 1.372(7) yes C114 . H1141 . 1.000 no C115 . C116 . 1.388(6) yes C115 . H1151 . 1.000 no C116 . H1161 . 1.000 no C121 . C122 . 1.378(5) yes C121 . C126 . 1.387(5) yes C122 . C123 . 1.387(5) yes C122 . H1221 . 1.000 no C123 . C124 . 1.369(6) yes C123 . H1231 . 1.000 no C124 . C125 . 1.381(7) yes C124 . H1241 . 1.000 no C125 . C126 . 1.381(6) yes C125 . H1251 . 1.000 no C126 . H1261 . 1.000 no C131 . C132 . 1.380(6) yes C131 . C136 . 1.388(6) yes C132 . C133 . 1.388(6) yes C132 . H1321 . 1.000 no C133 . C134 . 1.366(7) yes C133 . H1331 . 1.000 no C134 . C135 . 1.374(7) yes C134 . H1341 . 1.000 no C135 . C136 . 1.398(6) yes C135 . H1351 . 1.000 no C136 . H1361 . 1.000 no C211 . C212 . 1.392(6) yes C211 . C216 . 1.390(6) yes C212 . C213 . 1.389(6) yes C212 . H2121 . 1.000 no C213 . C214 . 1.370(7) yes C213 . H2131 . 1.000 no C214 . C215 . 1.380(7) yes C214 . H2141 . 1.000 no C215 . C216 . 1.384(6) yes C215 . H2151 . 1.000 no C216 . H2161 . 1.000 no C221 . C222 . 1.391(6) yes C221 . C226 . 1.395(6) yes C222 . C223 . 1.392(6) yes C222 . H2221 . 1.000 no C223 . C224 . 1.365(8) yes C223 . H2231 . 1.000 no C224 . C225 . 1.396(8) yes C224 . H2241 . 1.000 no C225 . C226 . 1.372(7) yes C225 . H2251 . 1.000 no C226 . H2261 . 1.000 no C231 . C232 . 1.394(5) yes C231 . C236 . 1.388(6) yes C232 . C233 . 1.386(6) yes C232 . H2321 . 1.000 no C233 . C234 . 1.378(7) yes C233 . H2331 . 1.000 no C234 . C235 . 1.373(7) yes C234 . H2341 . 1.000 no C235 . C236 . 1.384(6) yes C235 . H2351 . 1.000 no C236 . H2361 . 1.000 no B1 . H1 . 1.000 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Se1 . Pt1 . P1 . 96.03(2) yes Se1 . Pt1 . P2 . 93.30(3) yes P1 . Pt1 . P2 . 170.17(3) yes Se1 . Pt1 . C51 . 177.04(12) yes P1 . Pt1 . C51 . 84.93(11) yes P2 . Pt1 . C51 . 85.91(11) yes N21 . Mo1 . N31 . 81.24(12) yes N21 . Mo1 . N41 . 83.95(12) yes N31 . Mo1 . N41 . 80.77(12) yes N21 . Mo1 . C1 . 170.98(14) yes N31 . Mo1 . C1 . 101.87(15) yes N41 . Mo1 . C1 . 104.85(14) yes N21 . Mo1 . C20 . 93.09(15) yes N31 . Mo1 . C20 . 173.01(16) yes N41 . Mo1 . C20 . 94.63(16) yes C1 . Mo1 . C20 . 84.34(17) yes N21 . Mo1 . C30 . 91.49(15) yes N31 . Mo1 . C30 . 97.70(16) yes N41 . Mo1 . C30 . 175.36(15) yes C1 . Mo1 . C30 . 79.73(17) yes C20 . Mo1 . C30 . 86.48(19) yes Pt1 . Se1 . C1 . 104.86(12) yes Pt1 . P1 . C111 . 119.83(13) yes Pt1 . P1 . C121 . 108.60(12) yes C111 . P1 . C121 . 105.97(17) yes Pt1 . P1 . C131 . 115.15(12) yes C111 . P1 . C131 . 99.67(17) yes C121 . P1 . C131 . 106.48(17) yes Pt1 . P2 . C211 . 115.42(12) yes Pt1 . P2 . C221 . 116.76(13) yes C211 . P2 . C221 . 105.36(18) yes Pt1 . P2 . C231 . 110.57(13) yes C211 . P2 . C231 . 104.38(18) yes C221 . P2 . C231 . 102.96(17) yes Mo1 . N21 . N22 . 118.7(2) yes Mo1 . N21 . C25 . 134.7(3) yes N22 . N21 . C25 . 106.6(3) yes N21 . N22 . C23 . 109.8(3) yes N21 . N22 . B1 . 120.5(3) yes C23 . N22 . B1 . 129.7(3) yes Mo1 . N31 . N32 . 120.0(2) yes Mo1 . N31 . C35 . 132.6(3) yes N32 . N31 . C35 . 107.1(3) yes N31 . N32 . C33 . 109.8(3) yes N31 . N32 . B1 . 120.1(3) yes C33 . N32 . B1 . 130.1(4) yes Mo1 . N41 . N42 . 120.6(2) yes Mo1 . N41 . C45 . 133.0(3) yes N42 . N41 . C45 . 106.4(3) yes N41 . N42 . C43 . 109.2(3) yes N41 . N42 . B1 . 119.2(3) yes C43 . N42 . B1 . 131.2(4) yes Se1 . C1 . Mo1 . 163.1(2) yes Mo1 . C20 . O20 . 178.4(4) yes N22 . C23 . C24 . 107.5(4) yes N22 . C23 . C26 . 122.5(4) yes C24 . C23 . C26 . 130.0(4) yes C23 . C24 . C25 . 106.8(4) yes C23 . C24 . H241 . 126.6 no C25 . C24 . H241 . 126.6 no C24 . C25 . N21 . 109.3(4) yes C24 . C25 . C27 . 128.2(4) yes N21 . C25 . C27 . 122.4(4) yes C23 . C26 . H261 . 109.5 no C23 . C26 . H262 . 109.5 no H261 . C26 . H262 . 109.5 no C23 . C26 . H263 . 109.5 no H261 . C26 . H263 . 109.5 no H262 . C26 . H263 . 109.5 no C25 . C27 . H271 . 109.5 no C25 . C27 . H272 . 109.5 no H271 . C27 . H272 . 109.5 no C25 . C27 . H273 . 109.5 no H271 . C27 . H273 . 109.5 no H272 . C27 . H273 . 109.5 no Mo1 . C30 . O30 . 174.6(4) yes N32 . C33 . C34 . 107.1(4) yes N32 . C33 . C36 . 123.0(4) yes C34 . C33 . C36 . 129.9(4) yes C33 . C34 . C35 . 107.1(4) yes C33 . C34 . H341 . 126.4 no C35 . C34 . H341 . 126.4 no C34 . C35 . N31 . 108.8(4) yes C34 . C35 . C37 . 129.1(4) yes N31 . C35 . C37 . 122.0(4) yes C33 . C36 . H361 . 109.5 no C33 . C36 . H362 . 109.5 no H361 . C36 . H362 . 109.5 no C33 . C36 . H363 . 109.5 no H361 . C36 . H363 . 109.5 no H362 . C36 . H363 . 109.5 no C35 . C37 . H371 . 109.5 no C35 . C37 . H372 . 109.5 no H371 . C37 . H372 . 109.5 no C35 . C37 . H373 . 109.5 no H371 . C37 . H373 . 109.5 no H372 . C37 . H373 . 109.5 no N42 . C43 . C44 . 107.9(4) yes N42 . C43 . C46 . 121.6(4) yes C44 . C43 . C46 . 130.4(4) yes C43 . C44 . C45 . 106.7(4) yes C43 . C44 . H441 . 126.7 no C45 . C44 . H441 . 126.7 no C44 . C45 . N41 . 109.7(3) yes C44 . C45 . C47 . 128.7(4) yes N41 . C45 . C47 . 121.5(4) yes C43 . C46 . H461 . 109.5 no C43 . C46 . H462 . 109.5 no H461 . C46 . H462 . 109.5 no C43 . C46 . H463 . 109.5 no H461 . C46 . H463 . 109.5 no H462 . C46 . H463 . 109.5 no C45 . C47 . H471 . 109.5 no C45 . C47 . H472 . 109.5 no H471 . C47 . H472 . 109.5 no C45 . C47 . H473 . 109.5 no H471 . C47 . H473 . 109.5 no H472 . C47 . H473 . 109.5 no Pt1 . C51 . C52 . 178.2(3) yes C51 . C52 . C53 . 177.6(5) yes C52 . C53 . C54 . 109.2(4) yes C52 . C53 . C55 . 110.2(4) yes C54 . C53 . C55 . 112.0(7) yes C52 . C53 . C56 . 109.1(4) yes C54 . C53 . C56 . 106.6(6) yes C55 . C53 . C56 . 109.6(7) yes C52 . C53 . C57 . 110.5(10) yes C52 . C53 . C58 . 105.3(8) yes C57 . C53 . C58 . 110.5(14) yes C52 . C53 . C59 . 108.0(9) yes C57 . C53 . C59 . 113.3(14) yes C58 . C53 . C59 . 108.8(13) yes C53 . C54 . H541 . 109.5 no C53 . C54 . H542 . 109.5 no H541 . C54 . H542 . 109.5 no C53 . C54 . H543 . 109.5 no H541 . C54 . H543 . 109.5 no H542 . C54 . H543 . 109.5 no C53 . C55 . H551 . 109.5 no C53 . C55 . H552 . 109.5 no H551 . C55 . H552 . 109.5 no C53 . C55 . H553 . 109.5 no H551 . C55 . H553 . 109.5 no H552 . C55 . H553 . 109.5 no C53 . C56 . H561 . 109.5 no C53 . C56 . H562 . 109.5 no H561 . C56 . H562 . 109.5 no C53 . C56 . H563 . 109.5 no H561 . C56 . H563 . 109.5 no H562 . C56 . H563 . 109.5 no C53 . C57 . H571 . 109.5 no C53 . C57 . H572 . 109.5 no H571 . C57 . H572 . 109.5 no C53 . C57 . H573 . 109.4 no H571 . C57 . H573 . 109.5 no H572 . C57 . H573 . 109.5 no C53 . C58 . H581 . 109.5 no C53 . C58 . H582 . 109.4 no H581 . C58 . H582 . 109.5 no C53 . C58 . H583 . 109.5 no H581 . C58 . H583 . 109.5 no H582 . C58 . H583 . 109.5 no C53 . C59 . H591 . 109.5 no C53 . C59 . H592 . 109.4 no H591 . C59 . H592 . 109.5 no C53 . C59 . H593 . 109.5 no H591 . C59 . H593 . 109.5 no H592 . C59 . H593 . 109.5 no P1 . C111 . C112 . 119.2(3) yes P1 . C111 . C116 . 121.6(3) yes C112 . C111 . C116 . 118.9(4) yes C111 . C112 . C113 . 120.5(4) yes C111 . C112 . H1121 . 119.7 no C113 . C112 . H1121 . 119.7 no C112 . C113 . C114 . 119.6(4) yes C112 . C113 . H1131 . 120.2 no C114 . C113 . H1131 . 120.2 no C113 . C114 . C115 . 120.3(4) yes C113 . C114 . H1141 . 119.8 no C115 . C114 . H1141 . 119.8 no C114 . C115 . C116 . 120.6(4) yes C114 . C115 . H1151 . 119.7 no C116 . C115 . H1151 . 119.7 no C111 . C116 . C115 . 120.1(4) yes C111 . C116 . H1161 . 120.0 no C115 . C116 . H1161 . 120.0 no P1 . C121 . C122 . 119.4(3) yes P1 . C121 . C126 . 121.3(3) yes C122 . C121 . C126 . 119.0(4) yes C121 . C122 . C123 . 120.8(4) yes C121 . C122 . H1221 . 119.6 no C123 . C122 . H1221 . 119.6 no C122 . C123 . C124 . 119.9(4) yes C122 . C123 . H1231 . 120.1 no C124 . C123 . H1231 . 120.1 no C123 . C124 . C125 . 119.7(4) yes C123 . C124 . H1241 . 120.1 no C125 . C124 . H1241 . 120.1 no C124 . C125 . C126 . 120.5(4) yes C124 . C125 . H1251 . 119.7 no C126 . C125 . H1251 . 119.7 no C121 . C126 . C125 . 120.0(4) yes C121 . C126 . H1261 . 120.0 no C125 . C126 . H1261 . 120.0 no P1 . C131 . C132 . 119.3(3) yes P1 . C131 . C136 . 122.0(3) yes C132 . C131 . C136 . 118.5(4) yes C131 . C132 . C133 . 120.6(4) yes C131 . C132 . H1321 . 119.7 no C133 . C132 . H1321 . 119.7 no C132 . C133 . C134 . 120.9(4) yes C132 . C133 . H1331 . 119.6 no C134 . C133 . H1331 . 119.6 no C133 . C134 . C135 . 119.4(4) yes C133 . C134 . H1341 . 120.3 no C135 . C134 . H1341 . 120.3 no C134 . C135 . C136 . 120.2(4) yes C134 . C135 . H1351 . 119.9 no C136 . C135 . H1351 . 119.9 no C135 . C136 . C131 . 120.4(4) yes C135 . C136 . H1361 . 119.8 no C131 . C136 . H1361 . 119.8 no P2 . C211 . C212 . 120.4(3) yes P2 . C211 . C216 . 120.4(3) yes C212 . C211 . C216 . 118.8(4) yes C211 . C212 . C213 . 120.3(4) yes C211 . C212 . H2121 . 119.8 no C213 . C212 . H2121 . 119.8 no C212 . C213 . C214 . 120.2(4) yes C212 . C213 . H2131 . 119.9 no C214 . C213 . H2131 . 119.9 no C213 . C214 . C215 . 120.0(4) yes C213 . C214 . H2141 . 120.0 no C215 . C214 . H2141 . 120.0 no C214 . C215 . C216 . 120.4(5) yes C214 . C215 . H2151 . 119.8 no C216 . C215 . H2151 . 119.8 no C211 . C216 . C215 . 120.2(4) yes C211 . C216 . H2161 . 119.9 no C215 . C216 . H2161 . 119.9 no P2 . C221 . C222 . 119.0(3) yes P2 . C221 . C226 . 122.0(3) yes C222 . C221 . C226 . 118.8(4) yes C221 . C222 . C223 . 120.2(4) yes C221 . C222 . H2221 . 119.9 no C223 . C222 . H2221 . 119.9 no C222 . C223 . C224 . 120.2(5) yes C222 . C223 . H2231 . 119.9 no C224 . C223 . H2231 . 119.9 no C223 . C224 . C225 . 120.3(5) yes C223 . C224 . H2241 . 119.9 no C225 . C224 . H2241 . 119.9 no C224 . C225 . C226 . 119.6(5) yes C224 . C225 . H2251 . 120.2 no C226 . C225 . H2251 . 120.2 no C221 . C226 . C225 . 120.9(5) yes C221 . C226 . H2261 . 119.5 no C225 . C226 . H2261 . 119.5 no P2 . C231 . C232 . 119.2(3) yes P2 . C231 . C236 . 121.9(3) yes C232 . C231 . C236 . 118.9(4) yes C231 . C232 . C233 . 120.6(4) yes C231 . C232 . H2321 . 119.7 no C233 . C232 . H2321 . 119.7 no C232 . C233 . C234 . 119.8(4) yes C232 . C233 . H2331 . 120.1 no C234 . C233 . H2331 . 120.1 no C233 . C234 . C235 . 119.9(4) yes C233 . C234 . H2341 . 120.0 no C235 . C234 . H2341 . 120.0 no C234 . C235 . C236 . 120.8(4) yes C234 . C235 . H2351 . 119.6 no C236 . C235 . H2351 . 119.6 no C231 . C236 . C235 . 120.0(4) yes C231 . C236 . H2361 . 120.0 no C235 . C236 . H2361 . 120.0 no N42 . B1 . N32 . 108.3(3) yes N42 . B1 . N22 . 110.5(4) yes N32 . B1 . N22 . 110.4(3) yes N42 . B1 . H1 . 109.2 no N32 . B1 . H1 . 109.2 no N22 . B1 . H1 . 109.2 no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag N22 C57 3.43(2) . 3_545 no C23 C57 3.33(3) . 3_545 no C23 C36 3.584(6) . 7_655 no C24 C57 3.46(3) . 3_545 no C26 C47 3.470(7) . 7_645 no C115 C212 3.593(6) . 1_545 no C234 C234 3.39(1) . 2_676 no C234 C235 3.580(7) . 2_676 no #------------------------------------------------------------------------------ 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Pt1 Se1 C1 Mo1 . . . . 159.6(8) no Pt1 P1 C111 C112 . . . . 30.0(4) no Pt1 P1 C111 C116 . . . . -155.9(3) no Pt1 P1 C121 C122 . . . . 85.8(3) no Pt1 P1 C121 C126 . . . . -87.2(4) no Pt1 P1 C131 C132 . . . . -33.5(4) no Pt1 P1 C131 C136 . . . . 151.7(3) no Pt1 P2 C211 C212 . . . . -88.4(3) no Pt1 P2 C211 C216 . . . . 83.8(4) no Pt1 P2 C221 C222 . . . . 33.3(4) no Pt1 P2 C221 C226 . . . . -153.1(3) no Pt1 P2 C231 C232 . . . . 31.5(3) no Pt1 P2 C231 C236 . . . . -148.1(3) no Mo1 N21 N22 C23 . . . . -177.7(3) no Mo1 N21 N22 B1 . . . . 1.8(5) no Mo1 N21 C25 C24 . . . . 177.5(3) no Mo1 N21 C25 C27 . . . . -0.6(6) no Mo1 N31 N32 C33 . . . . -173.1(2) no Mo1 N31 N32 B1 . . . . 6.5(4) no Mo1 N31 C35 C34 . . . . 171.9(3) no Mo1 N31 C35 C37 . . . . -10.1(6) no Mo1 N41 N42 C43 . . . . -177.4(3) no Mo1 N41 N42 B1 . . . . 9.2(5) no Mo1 N41 C45 C44 . . . . 176.8(3) no Mo1 N41 C45 C47 . . . . -6.3(6) no Se1 Pt1 P1 C111 . . . . 26.3(1) no Se1 Pt1 P1 C121 . . . . -95.6(1) no Se1 Pt1 P1 C131 . . . . 145.2(1) no Se1 Pt1 P2 C211 . . . . -16.7(2) no Se1 Pt1 P2 C221 . . . . 107.9(1) no Se1 Pt1 P2 C231 . . . . -134.9(1) no Se1 C1 Mo1 N31 . . . . 114.3(8) no Se1 C1 Mo1 N41 . . . . -162.2(8) no Se1 C1 Mo1 C20 . . . . -68.9(8) no Se1 C1 Mo1 C30 . . . . 18.5(8) no P1 Pt1 Se1 C1 . . . . 78.7(1) no P1 C111 C112 C113 . . . . 175.1(3) no P1 C111 C116 C115 . . . . -175.1(4) no P1 C121 C122 C123 . . . . -175.6(3) no P1 C121 C126 C125 . . . . 175.0(4) no P1 C131 C132 C133 . . . . -175.7(3) no P1 C131 C136 C135 . . . . 176.5(3) no P2 Pt1 Se1 C1 . . . . -104.4(1) no P2 C211 C212 C213 . . . . 174.7(3) no P2 C211 C216 C215 . . . . -176.0(4) no P2 C221 C222 C223 . . . . 172.5(3) no P2 C221 C226 C225 . . . . -173.3(4) no P2 C231 C232 C233 . . . . -179.5(3) no P2 C231 C236 C235 . . . . 179.2(3) no N21 Mo1 N31 N32 . . . . -45.8(3) no N21 Mo1 N31 C35 . . . . 140.8(4) no N21 Mo1 N41 N42 . . . . 34.3(3) no N21 Mo1 N41 C45 . . . . -143.3(4) no N21 N22 C23 C24 . . . . -0.4(5) no N21 N22 C23 C26 . . . . 179.2(4) no N21 N22 B1 N32 . . . . -61.1(5) no N21 N22 B1 N42 . . . . 58.7(5) no N21 C25 C24 C23 . . . . -0.7(5) no N22 N21 Mo1 N31 . . . . 41.4(3) no N22 N21 Mo1 N41 . . . . -40.1(3) no N22 N21 Mo1 C20 . . . . -134.5(3) no N22 N21 Mo1 C30 . . . . 138.9(3) no N22 N21 C25 C24 . . . . 0.5(4) no N22 N21 C25 C27 . . . . -177.6(4) no N22 C23 C24 C25 . . . . 0.7(5) no N22 B1 N32 N31 . . . . 56.6(5) no N22 B1 N32 C33 . . . . -123.8(4) no N22 B1 N42 N41 . . . . -66.1(5) no N22 B1 N42 C43 . . . . 122.1(5) no N31 Mo1 N21 C25 . . . . -135.4(4) no N31 Mo1 N41 N42 . . . . -47.8(3) no N31 Mo1 N41 C45 . . . . 134.6(4) no N31 N32 C33 C34 . . . . -0.7(4) no N31 N32 C33 C36 . . . . -178.7(4) no N31 N32 B1 N42 . . . . -64.5(4) no N31 C35 C34 C33 . . . . 1.7(5) no N32 N31 Mo1 N41 . . . . 39.5(3) no N32 N31 Mo1 C1 . . . . 142.9(3) no N32 N31 Mo1 C30 . . . . -136.1(3) no N32 N31 C35 C34 . . . . -2.1(4) no N32 N31 C35 C37 . . . . 175.8(3) no N32 C33 C34 C35 . . . . -0.6(4) no N32 B1 N22 C23 . . . . 118.3(4) no N32 B1 N42 N41 . . . . 54.9(5) no N32 B1 N42 C43 . . . . -116.9(5) no N41 Mo1 N21 C25 . . . . 143.1(4) no N41 Mo1 N31 C35 . . . . -133.9(4) no N41 N42 C43 C44 . . . . -0.2(5) no N41 N42 C43 C46 . . . . -179.2(4) no N41 C45 C44 C43 . . . . 0.9(5) no N42 N41 Mo1 C1 . . . . -147.7(3) no N42 N41 Mo1 C20 . . . . 126.9(3) no N42 N41 C45 C44 . . . . -1.0(5) no N42 N41 C45 C47 . . . . 175.9(4) no N42 C43 C44 C45 . . . . -0.4(5) no N42 B1 N22 C23 . . . . -121.9(4) no N42 B1 N32 C33 . . . . 115.0(4) no C1 Mo1 N31 C35 . . . . -30.6(4) no C1 Mo1 N41 C45 . . . . 34.7(4) no C20 Mo1 N21 C25 . . . . 48.8(4) no C20 Mo1 N41 C45 . . . . -50.7(4) no C23 N22 N21 C25 . . . . -0.1(4) no C23 C24 C25 C27 . . . . 177.2(4) no C24 C23 N22 B1 . . . . -179.8(4) no C25 N21 Mo1 C30 . . . . -37.8(4) no C25 N21 N22 B1 . . . . 179.4(3) no C25 C24 C23 C26 . . . . -178.8(4) no C26 C23 N22 B1 . . . . -0.2(7) no C30 Mo1 N31 C35 . . . . 50.5(4) no C33 N32 N31 C35 . . . . 1.8(4) no C33 C34 C35 C37 . . . . -176.1(4) no C34 C33 N32 B1 . . . . 179.7(4) no C35 N31 N32 B1 . . . . -178.6(3) no C35 C34 C33 C36 . . . . 177.2(4) no C36 C33 N32 B1 . . . . 1.7(6) no C43 N42 N41 C45 . . . . 0.8(5) no C43 C44 C45 C47 . . . . -175.7(4) no C44 C43 N42 B1 . . . . 172.2(4) no C45 N41 N42 B1 . . . . -172.7(4) no C45 C44 C43 C46 . . . . 178.5(5) no C46 C43 N42 B1 . . . . -6.8(7) no C51 Pt1 P1 C111 . . . . -156.5(2) no C51 Pt1 P1 C121 . . . . 81.6(2) no C51 Pt1 P1 C131 . . . . -37.6(2) no C51 Pt1 P2 C211 . . . . 166.1(2) no C51 Pt1 P2 C221 . . . . -69.2(2) no C51 Pt1 P2 C231 . . . . 48.0(2) no C111 P1 C121 C122 . . . . -44.2(4) no C111 P1 C121 C126 . . . . 142.8(4) no C111 P1 C131 C132 . . . . 96.1(3) no C111 P1 C131 C136 . . . . -78.7(4) no C111 C112 C113 C114 . . . . -0.5(7) no C111 C116 C115 C114 . . . . 0.7(7) no C112 C111 P1 C121 . . . . 153.2(3) no C112 C111 P1 C131 . . . . -96.5(3) no C112 C111 C116 C115 . . . . -1.0(7) no C112 C113 C114 C115 . . . . 0.1(7) no C113 C112 C111 C116 . . . . 0.9(6) no C113 C114 C115 C116 . . . . -0.2(8) no C116 C111 P1 C121 . . . . -32.8(4) no C116 C111 P1 C131 . . . . 77.6(4) no C121 P1 C131 C132 . . . . -153.9(3) no C121 P1 C131 C136 . . . . 31.3(4) no C121 C122 C123 C124 . . . . 0.4(6) no C121 C126 C125 C124 . . . . 0.6(8) no C122 C121 P1 C131 . . . . -149.6(3) no C122 C121 C126 C125 . . . . 1.9(7) no C122 C123 C124 C125 . . . . 2.2(7) no C123 C122 C121 C126 . . . . -2.4(6) no C123 C124 C125 C126 . . . . -2.6(8) no C126 C121 P1 C131 . . . . 37.3(4) no C131 C132 C133 C134 . . . . -0.2(7) no C131 C136 C135 C134 . . . . -1.6(7) no C132 C131 C136 C135 . . . . 1.6(6) no C132 C133 C134 C135 . . . . 0.2(7) no C133 C132 C131 C136 . . . . -0.7(6) no C133 C134 C135 C136 . . . . 0.7(7) no C211 P2 C221 C222 . . . . 162.9(3) no C211 P2 C221 C226 . . . . -23.5(4) no C211 P2 C231 C232 . . . . -93.2(3) no C211 P2 C231 C236 . . . . 87.2(3) no C211 C212 C213 C214 . . . . 0.4(7) no C211 C216 C215 C214 . . . . 2.2(8) no C212 C211 P2 C221 . . . . 141.3(3) no C212 C211 P2 C231 . . . . 33.2(4) no C212 C211 C216 C215 . . . . -3.7(7) no C212 C213 C214 C215 . . . . -2.0(8) no C213 C212 C211 C216 . . . . 2.4(6) no C213 C214 C215 C216 . . . . 0.6(8) no C216 C211 P2 C221 . . . . -46.5(4) no C216 C211 P2 C231 . . . . -154.6(3) no C221 P2 C231 C232 . . . . 156.9(3) no C221 P2 C231 C236 . . . . -22.7(4) no C221 C222 C223 C224 . . . . 1.1(7) no C221 C226 C225 C224 . . . . 0.9(8) no C222 C221 P2 C231 . . . . -88.0(3) no C222 C221 C226 C225 . . . . 0.3(7) no C222 C223 C224 C225 . . . . 0.1(8) no C223 C222 C221 C226 . . . . -1.3(7) no C223 C224 C225 C226 . . . . -1.1(8) no C226 C221 P2 C231 . . . . 85.6(4) no C231 C232 C233 C234 . . . . 0.1(6) no C231 C236 C235 C234 . . . . 0.4(7) no C232 C231 C236 C235 . . . . -0.4(6) no C232 C233 C234 C235 . . . . -0.1(7) no C233 C232 C231 C236 . . . . 0.2(6) no C233 C234 C235 C236 . . . . -0.2(7) no #===END