Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name 'Arnold, Dennis' 'Healy, P.' 'Hodgson, Margaret J.' 'Williams, Michael L.' _publ_contact_author_name 'Dr Dennis Arnold' _publ_contact_author_address ; School of Physical Sciences Queensland University of Technology GPO Box 2434 Brisbane Queensland 4001 AUSTRALIA ; _publ_contact_author_email 'D.ARNOLD@QUT.EDU.AU' _publ_section_title ; Peripherally-metallated porphyrins: preparations, spectroscopi properties and structural studies of trans-[PtBr(MDPP)(PPh3)2] (DPP=dinanion of 5,15-diphenylporphyrin, M=MnCl, Co, Ni, Zn) and related meso-eta1-organoplatinum porphyrins ; data__482da10__14 _database_code_CSD 186868 #============================================================================== _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan for Windows version 1.06 (MSC, 1997-2001)' _computing_structure_solution ; SIR92 (Altomare, et. al. 1994) ; _computing_structure_refinement 'teXsan for Windows version 1.06 (MSC, 1997-2001)' _computing_publication_material 'teXsan for Windows version 1.06 (MSC, 1997-2001)' #------------------------------------------------------------------------------ _cell_length_a 13.344(2) _cell_length_b 29.730(6) _cell_length_c 14.451(2) _cell_angle_alpha 90 _cell_angle_beta 91.10(1) _cell_angle_gamma 90 _cell_volume 5732(2) _cell_formula_units_Z 4 _cell_measurement_temperature 295.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.6 _cell_measurement_theta_max 15.3 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21 ' _symmetry_Int_Tables_number 4 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x,1/2+y, -z' #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.576 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 1360.50 _chemical_formula_analytical ? _chemical_formula_sum 'C68.50 H50 Br Cl Co N4 P2 Pt ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 2704.00 _exptl_absorpt_coefficient_mu 3.566 _exptl_absorpt_correction_type ; \y scans (North,Phillips & Matthews, 1968) ; _exptl_absorpt_correction_T_max 0.703 _exptl_absorpt_correction_T_min 0.420 _exptl_special_details ; The scan width was (1.47+0.30tan\q)\% with an \w scan speed of 16\% per minute (up to 5 scans to achieve I/\s(I) > 10). Stationary background counts were recorded at each end of the scan, and the scan time:background time ratio was 2:1. ; #============================================================================== # EXPERIMENTAL DATA _diffrn_special_details ; ? ; _diffrn_ambient_temperature 295.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Rigaku AFC7R' _diffrn_measurement_method \w _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -2.70 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 -2 -3 2 1 -1 3 0 -1 _diffrn_reflns_number 11955 _reflns_number_total 10316 _reflns_number_gt 8123 _reflns_threshold_expression I>2.00\s(I) _diffrn_reflns_av_R_equivalents 0.03276 _diffrn_reflns_av_sigmaI/netI 0.069 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.51 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00695 _diffrn_orient_matrix_UB_12 -0.00638 _diffrn_orient_matrix_UB_13 -0.06751 _diffrn_orient_matrix_UB_21 0.01788 _diffrn_orient_matrix_UB_22 0.03220 _diffrn_orient_matrix_UB_23 -0.01099 _diffrn_orient_matrix_UB_31 0.07246 _diffrn_orient_matrix_UB_32 -0.00733 _diffrn_orient_matrix_UB_33 0.01056 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 274 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; H 0 200 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Br 0 4 -0.374 2.456 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Co 0 4 0.299 0.973 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N 0 16 0.004 0.003 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; P 0 8 0.090 0.095 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Pt 0 4 -2.352 8.388 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Cl 0 4 0.132 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Pt1 0.49388(3) 0.2828 0.77987(3) 0.0308(1) 1.000 . Uani d ? Pt2 -0.22603(3) 0.20509(2) 0.23489(3) 0.0307(1) 1.000 . Uani d ? Br1 0.6401(1) 0.23822(5) 0.8453(1) 0.0537(5) 1.000 . Uani d ? Br2 -0.3697(1) 0.25020(5) 0.1710(1) 0.0541(5) 1.000 . Uani d ? Co1 0.1963(1) 0.38660(6) 0.6355(1) 0.0312(5) 1.000 . Uani d ? Co2 0.0662(1) 0.09395(6) 0.3791(1) 0.0317(5) 1.000 . Uani d ? Cl1 0.3580(9) 0.4878(4) 0.273(1) 0.298(6) 1.000 . Uani d ? Cl2 0.4986(7) 0.4627(3) 0.140(1) 0.369(7) 1.000 . Uani d ? P1 0.3907(2) 0.2182(1) 0.7872(2) 0.0339(9) 1.000 . Uani d ? P2 0.5958(2) 0.3435(1) 0.7671(2) 0.0342(9) 1.000 . Uani d ? P3 -0.1219(2) 0.2642(1) 0.2238(2) 0.0366(9) 1.000 . Uani d ? P4 -0.3314(2) 0.1410(1) 0.2455(2) 0.0346(9) 1.000 . Uani d ? N1 0.2441(7) 0.3723(3) 0.7611(6) 0.031(3) 1.000 . Uani d ? N2 0.3017(7) 0.3485(3) 0.5827(6) 0.033(3) 1.000 . Uani d ? N3 0.1495(7) 0.4009(3) 0.5087(7) 0.040(3) 1.000 . Uani d ? N4 0.0856(7) 0.4198(4) 0.6899(8) 0.043(3) 1.000 . Uani d ? N5 0.0232(7) 0.1094(3) 0.2537(6) 0.033(3) 1.000 . Uani d ? N6 -0.0400(7) 0.1307(3) 0.4295(6) 0.031(3) 1.000 . Uani d ? N7 0.1022(7) 0.0728(3) 0.5047(7) 0.040(3) 1.000 . Uani d ? N8 0.1778(7) 0.0593(3) 0.3285(6) 0.030(3) 1.000 . Uani d ? C1 0.2146(8) 0.3933(4) 0.8399(7) 0.036(4) 1.000 . Uani d ? C2 0.275(1) 0.3781(5) 0.9160(8) 0.043(4) 1.000 . Uani d ? C3 0.3448(9) 0.3465(4) 0.8835(8) 0.040(4) 1.000 . Uani d ? C4 0.3215(8) 0.3435(4) 0.7848(8) 0.034(4) 1.000 . Uani d ? C5 0.3825(9) 0.3170(4) 0.7252(8) 0.032(3) 1.000 . Uani d ? C6 0.3651(9) 0.3188(4) 0.6314(8) 0.031(3) 1.000 . Uani d ? C7 0.4231(9) 0.2942(4) 0.5686(8) 0.038(4) 1.000 . Uani d ? C8 0.3969(9) 0.3083(5) 0.4830(7) 0.043(4) 1.000 . Uani d ? C9 0.3245(8) 0.3428(4) 0.4925(8) 0.035(3) 1.000 . Uani d ? C10 0.281(1) 0.3663(5) 0.4187(9) 0.043(4) 1.000 . Uani d ? C11 0.1991(8) 0.3935(4) 0.4265(8) 0.036(4) 1.000 . Uani d ? C12 0.142(1) 0.4155(6) 0.3524(9) 0.070(6) 1.000 . Uani d ? C13 0.065(1) 0.4342(6) 0.387(1) 0.063(5) 1.000 . Uani d ? C14 0.0644(9) 0.4239(4) 0.4860(9) 0.044(4) 1.000 . Uani d ? C15 -0.008(1) 0.4397(5) 0.547(1) 0.054(5) 1.000 . Uani d ? C16 0.0030(9) 0.4374(4) 0.642(1) 0.047(4) 1.000 . Uani d ? C17 -0.065(1) 0.4572(5) 0.702(1) 0.055(5) 1.000 . Uani d ? C18 -0.023(1) 0.4537(5) 0.786(1) 0.056(5) 1.000 . Uani d ? C19 0.0719(8) 0.4326(4) 0.7780(9) 0.037(4) 1.000 . Uani d ? C20 0.1335(9) 0.4221(5) 0.8527(9) 0.036(4) 1.000 . Uani d ? C21 0.0617(9) 0.0967(4) 0.1680(8) 0.036(4) 1.000 . Uani d ? C22 0.0047(9) 0.1142(5) 0.0939(9) 0.040(4) 1.000 . Uani d ? C23 -0.0640(9) 0.1396(5) 0.1298(8) 0.043(4) 1.000 . Uani d ? C24 -0.0543(8) 0.1386(4) 0.2298(8) 0.028(3) 1.000 . Uani d ? C25 -0.1146(8) 0.1640(4) 0.2870(9) 0.032(4) 1.000 . Uani d ? C26 -0.1002(9) 0.1599(4) 0.3839(8) 0.033(4) 1.000 . Uani d ? C27 -0.1592(8) 0.1848(4) 0.4470(9) 0.042(4) 1.000 . Uani d ? C28 -0.1411(9) 0.1696(5) 0.5325(9) 0.046(4) 1.000 . Uani d ? C29 -0.0666(9) 0.1348(4) 0.5247(8) 0.036(4) 1.000 . Uani d ? C30 -0.0256(9) 0.1100(5) 0.5980(8) 0.040(4) 1.000 . Uani d ? C31 0.053(1) 0.0808(4) 0.5873(8) 0.051(4) 1.000 . Uani d ? C32 0.099(1) 0.0570(6) 0.6625(9) 0.060(5) 1.000 . Uani d ? C33 0.181(1) 0.0359(6) 0.625(1) 0.079(6) 1.000 . Uani d ? C34 0.1809(9) 0.0451(4) 0.5302(8) 0.044(4) 1.000 . Uani d ? C35 0.253(1) 0.0291(5) 0.4726(9) 0.055(5) 1.000 . Uani d ? C36 0.254(1) 0.0349(5) 0.3774(9) 0.044(4) 1.000 . Uani d ? C37 0.3211(9) 0.0158(5) 0.313(1) 0.049(4) 1.000 . Uani d ? C38 0.2929(9) 0.0250(5) 0.2309(9) 0.043(4) 1.000 . Uani d ? C39 0.2046(8) 0.0538(4) 0.2330(8) 0.030(3) 1.000 . Uani d ? C40 0.1449(8) 0.0690(4) 0.1590(8) 0.031(3) 1.000 . Uani d ? C41 0.376(2) 0.462(1) 0.172(3) 0.20(2) 1.000 . Uani d ? C101 0.322(1) 0.3574(5) 0.3225(9) 0.048(4) 1.000 . Uani d ? C102 0.425(1) 0.3637(5) 0.3064(9) 0.057(5) 1.000 . Uani d ? C103 0.467(1) 0.3529(6) 0.222(1) 0.070(5) 1.000 . Uani d ? C104 0.403(1) 0.3346(6) 0.155(1) 0.066(5) 1.000 . Uani d ? C105 0.313(1) 0.3263(7) 0.167(1) 0.087(7) 1.000 . Uani d ? C106 0.261(1) 0.3390(5) 0.2507(9) 0.052(5) 1.000 . Uani d ? C111 0.2730(8) 0.2200(4) 0.7201(8) 0.035(4) 1.000 . Uani d ? C112 0.201(1) 0.2498(5) 0.7438(9) 0.051(4) 1.000 . Uani d ? C113 0.111(1) 0.2511(6) 0.692(1) 0.062(5) 1.000 . Uani d ? C114 0.0934(9) 0.2247(6) 0.620(1) 0.066(5) 1.000 . Uani d ? C115 0.169(1) 0.1932(6) 0.5927(9) 0.058(5) 1.000 . Uani d ? C116 0.257(1) 0.1926(5) 0.6442(9) 0.057(5) 1.000 . Uani d ? C121 0.3494(8) 0.2063(5) 0.9044(8) 0.036(3) 1.000 . Uani d ? C122 0.4104(9) 0.2150(5) 0.9798(9) 0.053(5) 1.000 . Uani d ? C123 0.383(1) 0.2068(6) 1.0677(9) 0.065(5) 1.000 . Uani d ? C124 0.287(1) 0.1917(6) 1.088(1) 0.067(5) 1.000 . Uani d ? C125 0.221(1) 0.1833(5) 1.013(1) 0.069(5) 1.000 . Uani d ? C126 0.252(1) 0.1894(5) 0.922(1) 0.055(5) 1.000 . Uani d ? C131 0.4477(9) 0.1666(4) 0.7427(8) 0.034(4) 1.000 . Uani d ? C132 0.5261(9) 0.1700(5) 0.679(1) 0.047(4) 1.000 . Uani d ? C133 0.564(1) 0.1324(6) 0.637(1) 0.066(5) 1.000 . Uani d ? C134 0.522(2) 0.0905(7) 0.661(1) 0.091(7) 1.000 . Uani d ? C135 0.449(1) 0.0873(6) 0.724(1) 0.079(7) 1.000 . Uani d ? C136 0.407(1) 0.1258(5) 0.765(1) 0.063(5) 1.000 . Uani d ? C201 0.122(1) 0.4440(5) 0.943(1) 0.052(5) 1.000 . Uani d ? C202 0.160(1) 0.4825(6) 0.961(1) 0.078(6) 1.000 . Uani d ? C203 0.153(1) 0.5069(7) 1.043(1) 0.089(7) 1.000 . Uani d ? C204 0.109(1) 0.4845(9) 1.116(1) 0.102(8) 1.000 . Uani d ? C205 0.065(1) 0.4443(7) 1.103(1) 0.085(7) 1.000 . Uani d ? C206 0.074(1) 0.4234(6) 1.016(1) 0.085(6) 1.000 . Uani d ? C211 0.5407(9) 0.3898(4) 0.7012(9) 0.038(4) 1.000 . Uani d ? C212 0.475(1) 0.4192(5) 0.737(1) 0.052(5) 1.000 . Uani d ? C213 0.428(1) 0.4511(5) 0.686(1) 0.064(6) 1.000 . Uani d ? C214 0.446(1) 0.4546(6) 0.594(1) 0.073(6) 1.000 . Uani d ? C215 0.512(1) 0.4272(6) 0.554(1) 0.075(6) 1.000 . Uani d ? C216 0.563(1) 0.3945(5) 0.608(1) 0.058(5) 1.000 . Uani d ? C221 0.6337(9) 0.3694(4) 0.8754(8) 0.038(4) 1.000 . Uani d ? C222 0.636(1) 0.3450(5) 0.957(1) 0.052(5) 1.000 . Uani d ? C223 0.673(1) 0.3629(5) 1.0418(9) 0.054(5) 1.000 . Uani d ? C224 0.707(1) 0.4050(6) 1.040(1) 0.071(6) 1.000 . Uani d ? C225 0.710(1) 0.4320(5) 0.959(1) 0.075(6) 1.000 . Uani d ? C226 0.672(1) 0.4131(5) 0.876(1) 0.054(5) 1.000 . Uani d ? C231 0.710(1) 0.3309(4) 0.7102(9) 0.045(4) 1.000 . Uani d ? C232 0.712(1) 0.2993(5) 0.635(1) 0.062(5) 1.000 . Uani d ? C233 0.794(1) 0.2898(7) 0.585(1) 0.087(7) 1.000 . Uani d ? C234 0.879(1) 0.3095(7) 0.608(1) 0.075(6) 1.000 . Uani d ? C235 0.885(1) 0.3363(6) 0.682(1) 0.082(7) 1.000 . Uani d ? C236 0.804(1) 0.3476(6) 0.735(1) 0.061(5) 1.000 . Uani d ? C301 -0.069(1) 0.1173(5) 0.6902(9) 0.046(4) 1.000 . Uani d ? C302 -0.160(1) 0.1022(6) 0.715(1) 0.068(5) 1.000 . Uani d ? C303 -0.205(1) 0.1105(7) 0.797(1) 0.086(6) 1.000 . Uani d ? C304 -0.150(1) 0.1332(7) 0.861(1) 0.082(6) 1.000 . Uani d ? C305 -0.053(1) 0.1489(6) 0.843(1) 0.081(6) 1.000 . Uani d ? C306 -0.019(1) 0.1404(7) 0.7562(9) 0.074(6) 1.000 . Uani d ? C311 -0.0038(9) 0.2622(5) 0.2949(8) 0.043(4) 1.000 . Uani d ? C312 0.0706(9) 0.2310(5) 0.2682(9) 0.049(4) 1.000 . Uani d ? C313 0.158(1) 0.2275(5) 0.318(1) 0.062(5) 1.000 . Uani d ? C314 0.172(1) 0.2549(6) 0.3985(9) 0.056(5) 1.000 . Uani d ? C315 0.096(1) 0.2855(6) 0.4238(8) 0.051(4) 1.000 . Uani d ? C316 0.0109(9) 0.2893(5) 0.3713(8) 0.040(4) 1.000 . Uani d ? C321 -0.0760(9) 0.2739(5) 0.1059(8) 0.045(4) 1.000 . Uani d ? C322 -0.1413(9) 0.2652(5) 0.0299(8) 0.051(4) 1.000 . Uani d ? C323 -0.110(1) 0.2731(7) -0.0581(9) 0.082(6) 1.000 . Uani d ? C324 -0.012(1) 0.2915(8) -0.070(1) 0.091(7) 1.000 . Uani d ? C325 0.049(1) 0.2990(7) 0.002(1) 0.080(6) 1.000 . Uani d ? C326 0.021(1) 0.2923(6) 0.0889(9) 0.064(5) 1.000 . Uani d ? C331 -0.180(1) 0.3161(5) 0.2611(9) 0.044(4) 1.000 . Uani d ? C332 -0.248(1) 0.3158(6) 0.328(1) 0.061(5) 1.000 . Uani d ? C333 -0.283(1) 0.3543(6) 0.368(1) 0.077(7) 1.000 . Uani d ? C334 -0.248(1) 0.3941(7) 0.340(1) 0.090(7) 1.000 . Uani d ? C335 -0.181(1) 0.3966(6) 0.276(1) 0.074(6) 1.000 . Uani d ? C336 -0.141(1) 0.3584(5) 0.232(1) 0.063(5) 1.000 . Uani d ? C401 0.1812(8) 0.0570(4) 0.0651(8) 0.033(3) 1.000 . Uani d ? C402 0.1171(9) 0.0329(5) 0.0057(8) 0.048(4) 1.000 . Uani d ? C403 0.150(1) 0.0212(5) -0.0836(8) 0.059(5) 1.000 . Uani d ? C404 0.249(1) 0.0332(7) -0.1110(9) 0.077(6) 1.000 . Uani d ? C405 0.308(1) 0.0573(5) -0.052(1) 0.061(5) 1.000 . Uani d ? C406 0.2745(9) 0.0702(4) 0.0356(8) 0.047(4) 1.000 . Uani d ? C411 -0.285(1) 0.0945(4) 0.3149(9) 0.045(4) 1.000 . Uani d ? C412 -0.207(1) 0.0654(5) 0.280(1) 0.051(5) 1.000 . Uani d ? C413 -0.162(1) 0.0313(5) 0.333(1) 0.066(6) 1.000 . Uani d ? C414 -0.199(1) 0.0264(5) 0.425(1) 0.071(6) 1.000 . Uani d ? C415 -0.268(1) 0.0541(5) 0.459(1) 0.061(5) 1.000 . Uani d ? C416 -0.313(1) 0.0864(5) 0.4058(8) 0.056(5) 1.000 . Uani d ? C421 -0.3649(8) 0.1149(4) 0.1339(9) 0.040(4) 1.000 . Uani d ? C422 -0.3638(8) 0.1401(4) 0.0553(8) 0.039(4) 1.000 . Uani d ? C423 -0.392(1) 0.1194(5) -0.027(1) 0.055(5) 1.000 . Uani d ? C424 -0.419(1) 0.0751(6) -0.030(1) 0.067(6) 1.000 . Uani d ? C425 -0.422(1) 0.0502(5) 0.046(1) 0.061(5) 1.000 . Uani d ? C426 -0.395(1) 0.0711(5) 0.129(1) 0.053(5) 1.000 . Uani d ? C431 -0.4513(8) 0.1534(4) 0.3010(8) 0.036(4) 1.000 . Uani d ? C432 -0.449(1) 0.1836(5) 0.3703(9) 0.058(5) 1.000 . Uani d ? C433 -0.536(1) 0.1906(5) 0.4225(9) 0.064(5) 1.000 . Uani d ? C434 -0.621(1) 0.1663(6) 0.402(1) 0.071(6) 1.000 . Uani d ? C435 -0.624(1) 0.1378(5) 0.330(1) 0.065(5) 1.000 . Uani d ? C436 -0.534(1) 0.1297(5) 0.279(1) 0.057(5) 1.000 . Uani d ? H2 0.2700 0.3878 0.9785 0.052 1.000 . Uiso c ? H3 0.3950 0.3307 0.9183 0.048 1.000 . Uiso c ? H7 0.4713 0.2718 0.5838 0.045 1.000 . Uiso c ? H8 0.4223 0.2972 0.4266 0.051 1.000 . Uiso c ? H12 0.1589 0.4160 0.2890 0.084 1.000 . Uiso c ? H13 0.0161 0.4515 0.3537 0.075 1.000 . Uiso c ? H15 -0.0679 0.4523 0.5216 0.064 1.000 . Uiso c ? H17 -0.1282 0.4701 0.6863 0.065 1.000 . Uiso c ? H18 -0.0520 0.4637 0.8425 0.067 1.000 . Uiso c ? H22 0.0143 0.1087 0.0298 0.047 1.000 . Uiso c ? H23 -0.1132 0.1562 0.0956 0.051 1.000 . Uiso c ? H27 -0.2044 0.2084 0.4309 0.050 1.000 . Uiso c ? H28 -0.1713 0.1797 0.5876 0.055 1.000 . Uiso c ? H32 0.0785 0.0559 0.7249 0.071 1.000 . Uiso c ? H33 0.2289 0.0183 0.6578 0.096 1.000 . Uiso c ? H35 0.3068 0.0125 0.5003 0.066 1.000 . Uiso c ? H37 0.3788 -0.0015 0.3296 0.058 1.000 . Uiso c ? H38 0.3245 0.0146 0.1765 0.051 1.000 . Uiso c ? H102 0.4664 0.3757 0.3547 0.068 1.000 . Uiso c ? H103 0.5361 0.3576 0.2113 0.083 1.000 . Uiso c ? H104 0.4294 0.3285 0.0955 0.079 1.000 . Uiso c ? H105 0.2765 0.3108 0.1201 0.104 1.000 . Uiso c ? H106 0.1910 0.3352 0.2568 0.062 1.000 . Uiso c ? H112 0.2120 0.2696 0.7947 0.061 1.000 . Uiso c ? H113 0.0607 0.2717 0.7097 0.075 1.000 . Uiso c ? H114 0.0315 0.2263 0.5864 0.078 1.000 . Uiso c ? H115 0.1588 0.1736 0.5410 0.069 1.000 . Uiso c ? H116 0.3093 0.1727 0.6262 0.068 1.000 . Uiso c ? H122 0.4750 0.2275 0.9695 0.063 1.000 . Uiso c ? H123 0.4309 0.2114 1.1164 0.078 1.000 . Uiso c ? H124 0.2666 0.1874 1.1498 0.080 1.000 . Uiso c ? H125 0.1548 0.1734 1.0243 0.082 1.000 . Uiso c ? H126 0.2074 0.1823 0.8718 0.065 1.000 . Uiso c ? H132 0.5532 0.1988 0.6655 0.057 1.000 . Uiso c ? H133 0.6156 0.1347 0.5925 0.080 1.000 . Uiso c ? H134 0.5467 0.0639 0.6318 0.110 1.000 . Uiso c ? H135 0.4250 0.0583 0.7409 0.095 1.000 . Uiso c ? H136 0.3527 0.1235 0.8065 0.075 1.000 . Uiso c ? H202 0.1976 0.4959 0.9133 0.094 1.000 . Uiso c ? H203 0.1765 0.5370 1.0473 0.107 1.000 . Uiso c ? H204 0.1099 0.4980 1.1750 0.123 1.000 . Uiso c ? H205 0.0299 0.4304 1.1518 0.102 1.000 . Uiso c ? H206 0.0453 0.3943 1.0070 0.102 1.000 . Uiso c ? H212 0.4613 0.4176 0.8017 0.062 1.000 . Uiso c ? H213 0.3817 0.4711 0.7135 0.076 1.000 . Uiso c ? H214 0.4115 0.4764 0.5571 0.087 1.000 . Uiso c ? H215 0.5256 0.4296 0.4895 0.089 1.000 . Uiso c ? H216 0.6121 0.3757 0.5807 0.069 1.000 . Uiso c ? H222 0.6115 0.3150 0.9568 0.062 1.000 . Uiso c ? H223 0.6737 0.3458 1.0972 0.064 1.000 . Uiso c ? H224 0.7304 0.4179 1.0963 0.085 1.000 . Uiso c ? H225 0.7364 0.4616 0.9612 0.090 1.000 . Uiso c ? H226 0.6717 0.4302 0.8205 0.064 1.000 . Uiso c ? H232 0.6516 0.2842 0.6184 0.074 1.000 . Uiso c ? H233 0.7901 0.2691 0.5348 0.104 1.000 . Uiso c ? H234 0.9363 0.3044 0.5718 0.090 1.000 . Uiso c ? H235 0.9485 0.3483 0.6992 0.099 1.000 . Uiso c ? H236 0.8118 0.3667 0.7869 0.073 1.000 . Uiso c ? H302 -0.1966 0.0846 0.6711 0.081 1.000 . Uiso c ? H303 -0.2714 0.1007 0.8087 0.102 1.000 . Uiso c ? H304 -0.1784 0.1384 0.9204 0.098 1.000 . Uiso c ? H305 -0.0139 0.1644 0.8887 0.097 1.000 . Uiso c ? H306 0.0449 0.1522 0.7413 0.088 1.000 . Uiso c ? H312 0.0599 0.2125 0.2152 0.058 1.000 . Uiso c ? H313 0.2091 0.2072 0.3008 0.074 1.000 . Uiso c ? H314 0.2320 0.2528 0.4351 0.067 1.000 . Uiso c ? H315 0.1038 0.3033 0.4783 0.060 1.000 . Uiso c ? H316 -0.0388 0.3108 0.3875 0.048 1.000 . Uiso c ? H322 -0.2069 0.2538 0.0399 0.061 1.000 . Uiso c ? H323 -0.1523 0.2668 -0.1099 0.098 1.000 . Uiso c ? H324 0.0093 0.2985 -0.1303 0.109 1.000 . Uiso c ? H325 0.1156 0.3093 -0.0093 0.097 1.000 . Uiso c ? H326 0.0645 0.2998 0.1391 0.077 1.000 . Uiso c ? H332 -0.2723 0.2875 0.3497 0.072 1.000 . Uiso c ? H333 -0.3329 0.3527 0.4148 0.093 1.000 . Uiso c ? H334 -0.2722 0.4208 0.3681 0.107 1.000 . Uiso c ? H335 -0.1590 0.4257 0.2581 0.089 1.000 . Uiso c ? H336 -0.0906 0.3607 0.1862 0.076 1.000 . Uiso c ? H402 0.0520 0.0246 0.0250 0.057 1.000 . Uiso c ? H403 0.1063 0.0055 -0.1252 0.070 1.000 . Uiso c ? H404 0.2729 0.0241 -0.1695 0.094 1.000 . Uiso c ? H405 0.3735 0.0659 -0.0706 0.073 1.000 . Uiso c ? H406 0.3162 0.0882 0.0749 0.056 1.000 . Uiso c ? H412 -0.1858 0.0696 0.2177 0.061 1.000 . Uiso c ? H413 -0.1096 0.0128 0.3102 0.080 1.000 . Uiso c ? H414 -0.1735 0.0027 0.4631 0.085 1.000 . Uiso c ? H415 -0.2863 0.0511 0.5215 0.074 1.000 . Uiso c ? H416 -0.3644 0.1041 0.4320 0.067 1.000 . Uiso c ? H422 -0.3442 0.1709 0.0567 0.047 1.000 . Uiso c ? H423 -0.3930 0.1365 -0.0827 0.066 1.000 . Uiso c ? H424 -0.4360 0.0618 -0.0883 0.079 1.000 . Uiso c ? H425 -0.4427 0.0196 0.0435 0.072 1.000 . Uiso c ? H426 -0.3964 0.0541 0.1837 0.063 1.000 . Uiso c ? H432 -0.3889 0.2001 0.3842 0.069 1.000 . Uiso c ? H433 -0.5350 0.2119 0.4718 0.076 1.000 . Uiso c ? H434 -0.6785 0.1700 0.4398 0.085 1.000 . Uiso c ? H435 -0.6850 0.1232 0.3130 0.078 1.000 . Uiso c ? H436 -0.5329 0.1081 0.2300 0.069 1.000 . Uiso c ? H1 0.3540 0.4320 0.1740 0.244 1.000 . Uiso c ? H4 0.3376 0.4776 0.1236 0.244 1.000 . Uiso c ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt1 0.0265(2) 0.0302(2) 0.0356(3) 0.0025(2) -0.0030(2) 0.0023(2) Pt2 0.0257(2) 0.0317(3) 0.0347(3) 0.0035(2) -0.0018(2) 0.0004(2) Br1 0.0397(8) 0.0468(9) 0.074(1) 0.0057(7) -0.0132(7) 0.0096(8) Br2 0.0381(8) 0.0479(9) 0.076(1) 0.0084(7) -0.0094(7) 0.0070(8) Co1 0.0276(9) 0.0318(9) 0.0342(9) 0.0022(7) -0.0032(7) 0.0005(7) Co2 0.0266(9) 0.036(1) 0.0324(9) 0.0030(7) -0.0023(7) 0.0010(7) Cl1 0.25(1) 0.172(9) 0.47(2) -0.075(8) 0.06(1) -0.09(1) Cl2 0.169(8) 0.22(1) 0.72(2) 0.059(8) 0.19(1) 0.25(1) P1 0.033(2) 0.032(2) 0.037(2) 0.001(1) -0.000(1) 0.002(1) P2 0.033(2) 0.035(2) 0.034(2) -0.000(2) -0.001(1) -0.000(2) P3 0.033(2) 0.039(2) 0.038(2) -0.001(1) -0.003(1) -0.002(1) P4 0.037(2) 0.031(2) 0.036(2) 0.004(2) -0.000(1) -0.004(1) N1 0.033(6) 0.031(6) 0.030(5) 0.002(5) -0.007(5) -0.004(5) N2 0.036(6) 0.039(6) 0.024(5) -0.008(5) -0.000(4) -0.012(5) N3 0.030(5) 0.039(6) 0.050(7) 0.007(5) 0.002(5) -0.001(5) N4 0.026(6) 0.042(7) 0.062(8) -0.000(5) -0.000(5) -0.004(6) N5 0.027(5) 0.043(6) 0.030(5) -0.002(5) -0.004(4) -0.006(5) N6 0.030(5) 0.021(5) 0.041(6) 0.003(4) -0.008(5) 0.009(4) N7 0.037(6) 0.040(6) 0.042(6) 0.012(5) -0.008(5) 0.001(5) N8 0.030(5) 0.027(5) 0.035(6) 0.002(4) -0.006(5) -0.002(4) C1 0.034(7) 0.052(8) 0.020(6) 0.001(6) 0.005(5) 0.009(6) C2 0.054(9) 0.055(9) 0.020(7) 0.010(7) 0.021(6) -0.000(6) C3 0.040(7) 0.045(8) 0.035(7) 0.021(6) -0.008(6) -0.006(6) C4 0.024(7) 0.044(8) 0.032(7) 0.007(6) -0.004(6) 0.010(6) C5 0.039(7) 0.028(7) 0.029(7) 0.007(6) -0.012(6) -0.001(5) C6 0.042(7) 0.021(6) 0.031(7) 0.006(6) -0.002(6) 0.003(5) C7 0.046(8) 0.028(7) 0.038(7) 0.009(5) 0.000(6) -0.014(5) C8 0.043(7) 0.065(9) 0.020(6) 0.018(7) -0.002(5) -0.008(6) C9 0.031(6) 0.044(8) 0.030(7) -0.001(6) -0.012(5) 0.004(6) C10 0.048(8) 0.048(8) 0.033(8) -0.005(7) -0.003(6) 0.011(6) C11 0.031(7) 0.043(8) 0.034(7) 0.002(6) 0.004(5) 0.012(6) C12 0.07(1) 0.10(1) 0.032(8) 0.02(1) -0.009(8) 0.007(8) C13 0.046(9) 0.09(1) 0.06(1) 0.009(8) -0.019(7) 0.015(9) C14 0.042(8) 0.043(8) 0.047(8) 0.006(6) -0.025(6) 0.003(6) C15 0.030(7) 0.05(1) 0.08(1) 0.018(7) -0.012(8) -0.001(8) C16 0.034(7) 0.036(8) 0.07(1) 0.012(6) -0.010(7) -0.013(7) C17 0.033(8) 0.06(1) 0.07(1) 0.020(7) 0.016(7) -0.010(8) C18 0.051(9) 0.06(1) 0.06(1) 0.001(8) -0.003(8) -0.004(8) C19 0.023(6) 0.039(8) 0.050(8) 0.017(6) 0.012(6) -0.010(6) C20 0.030(7) 0.039(8) 0.039(8) 0.003(6) 0.007(6) 0.001(6) C21 0.043(7) 0.034(7) 0.033(7) -0.007(6) 0.005(6) 0.003(6) C22 0.039(7) 0.045(9) 0.036(8) 0.018(6) 0.008(6) 0.007(6) C23 0.039(7) 0.06(1) 0.032(7) 0.008(7) -0.000(6) 0.007(7) C24 0.020(6) 0.025(7) 0.039(7) 0.003(5) 0.004(6) -0.010(6) C25 0.031(7) 0.018(6) 0.049(8) -0.005(5) 0.012(6) -0.001(6) C26 0.032(7) 0.031(7) 0.035(7) 0.007(6) 0.005(6) -0.006(6) C27 0.030(7) 0.047(8) 0.049(8) -0.001(6) -0.006(6) -0.001(6) C28 0.044(8) 0.050(8) 0.043(8) 0.001(7) -0.003(6) -0.015(7) C29 0.040(7) 0.039(8) 0.028(7) 0.009(6) 0.006(5) -0.006(5) C30 0.031(7) 0.06(1) 0.024(7) 0.010(7) -0.005(5) 0.010(6) C31 0.08(1) 0.039(8) 0.031(7) 0.007(7) -0.012(7) -0.001(6) C32 0.047(8) 0.09(1) 0.042(8) 0.021(8) -0.004(6) 0.019(8) C33 0.07(1) 0.11(1) 0.06(1) 0.06(1) -0.033(9) -0.02(1) C34 0.051(8) 0.051(9) 0.031(7) 0.022(7) -0.000(6) 0.003(6) C35 0.055(9) 0.06(1) 0.052(9) 0.012(8) -0.010(7) 0.004(8) C36 0.046(8) 0.048(9) 0.038(8) 0.002(7) 0.008(6) 0.002(7) C37 0.025(7) 0.045(9) 0.08(1) 0.006(6) -0.018(7) -0.002(8) C38 0.035(7) 0.044(8) 0.050(9) 0.026(6) 0.012(7) 0.007(7) C39 0.024(6) 0.035(7) 0.030(7) -0.002(5) 0.001(5) 0.002(5) C40 0.029(6) 0.030(7) 0.034(7) 0.000(5) 0.007(5) -0.000(5) C41 0.10(2) 0.14(3) 0.35(5) 0.03(2) 0.03(2) 0.04(3) C101 0.058(9) 0.047(8) 0.037(8) 0.003(7) -0.010(7) 0.001(6) C102 0.07(1) 0.053(9) 0.051(9) -0.002(8) 0.013(8) 0.009(7) C103 0.07(1) 0.09(1) 0.047(9) 0.000(9) 0.022(8) 0.007(9) C104 0.07(1) 0.08(1) 0.046(9) 0.02(1) 0.010(8) 0.009(8) C105 0.12(2) 0.10(2) 0.031(9) -0.04(1) 0.03(1) -0.018(9) C106 0.054(9) 0.06(1) 0.039(8) 0.019(8) -0.029(7) -0.019(8) C111 0.028(7) 0.036(8) 0.040(8) 0.000(5) -0.006(6) 0.011(6) C112 0.043(8) 0.057(9) 0.054(9) -0.014(7) 0.002(7) 0.001(7) C113 0.052(9) 0.07(1) 0.06(1) 0.033(9) -0.009(8) 0.000(9) C114 0.025(7) 0.10(1) 0.08(1) 0.001(8) -0.008(7) 0.01(1) C115 0.054(9) 0.08(1) 0.037(8) 0.002(9) 0.007(7) 0.004(8) C116 0.041(8) 0.08(1) 0.048(8) -0.011(8) 0.009(7) -0.007(8) C121 0.044(7) 0.025(6) 0.040(7) 0.003(7) 0.003(5) 0.001(7) C122 0.036(7) 0.07(1) 0.051(8) -0.012(7) 0.001(6) 0.009(7) C123 0.060(9) 0.08(1) 0.052(9) -0.00(1) -0.002(7) -0.01(1) C124 0.08(1) 0.07(1) 0.050(9) 0.003(9) -0.004(8) -0.004(8) C125 0.046(9) 0.09(1) 0.08(1) 0.004(8) 0.039(8) 0.027(9) C126 0.050(9) 0.06(1) 0.058(9) -0.011(7) 0.003(7) 0.010(8) C131 0.034(7) 0.031(7) 0.036(7) 0.011(6) -0.011(6) -0.008(6) C132 0.041(8) 0.042(8) 0.061(9) -0.014(7) 0.016(7) 0.003(7) C133 0.06(1) 0.08(1) 0.06(1) -0.004(9) 0.032(8) -0.026(9) C134 0.11(2) 0.07(1) 0.09(1) 0.02(1) 0.01(1) -0.02(1) C135 0.10(1) 0.04(1) 0.09(1) -0.00(1) -0.01(1) -0.00(1) C136 0.09(1) 0.05(1) 0.044(9) -0.004(9) 0.030(8) 0.002(7) C201 0.049(9) 0.06(1) 0.044(9) 0.011(8) -0.006(7) -0.004(8) C202 0.048(9) 0.13(2) 0.06(1) -0.01(1) 0.017(7) -0.04(1) C203 0.043(9) 0.12(2) 0.10(1) -0.01(1) -0.01(1) -0.04(1) C204 0.05(1) 0.19(3) 0.06(1) 0.06(1) -0.003(9) -0.03(2) C205 0.10(2) 0.09(2) 0.06(1) 0.02(1) 0.01(1) 0.00(1) C206 0.13(2) 0.07(1) 0.05(1) 0.03(1) 0.02(1) 0.018(9) C211 0.032(7) 0.036(8) 0.045(8) 0.009(6) -0.019(6) -0.002(6) C212 0.041(8) 0.06(1) 0.06(1) 0.007(8) 0.022(8) -0.005(8) C213 0.06(1) 0.035(9) 0.10(1) 0.005(8) 0.02(1) -0.008(9) C214 0.07(1) 0.05(1) 0.11(2) 0.017(9) -0.03(1) 0.01(1) C215 0.09(1) 0.07(1) 0.07(1) -0.02(1) -0.05(1) 0.008(9) C216 0.07(1) 0.035(8) 0.07(1) -0.000(7) -0.015(8) -0.001(8) C221 0.035(7) 0.040(8) 0.040(8) -0.001(6) -0.000(6) -0.002(6) C222 0.050(9) 0.05(1) 0.053(9) -0.021(7) 0.031(7) -0.000(8) C223 0.09(1) 0.042(9) 0.032(8) 0.004(8) 0.013(8) 0.008(7) C224 0.08(1) 0.09(1) 0.039(9) 0.01(1) -0.021(8) -0.003(9) C225 0.11(1) 0.044(9) 0.07(1) -0.028(9) -0.02(1) -0.011(8) C226 0.07(1) 0.045(9) 0.051(9) -0.015(8) -0.013(8) 0.007(7) C231 0.061(9) 0.037(8) 0.037(8) 0.001(7) -0.013(7) 0.009(6) C232 0.06(1) 0.07(1) 0.056(9) 0.002(8) -0.016(8) -0.019(8) C233 0.07(1) 0.13(2) 0.05(1) 0.07(1) 0.014(9) -0.01(1) C234 0.06(1) 0.10(2) 0.06(1) 0.00(1) 0.03(1) -0.01(1) C235 0.07(1) 0.08(1) 0.10(2) -0.01(1) 0.02(1) 0.01(1) C236 0.039(9) 0.05(1) 0.09(1) 0.004(8) 0.002(9) 0.007(9) C301 0.037(7) 0.08(1) 0.025(7) 0.008(7) -0.002(6) 0.012(7) C302 0.046(9) 0.11(1) 0.050(9) -0.016(9) 0.011(7) -0.001(9) C303 0.08(1) 0.14(2) 0.043(9) -0.02(1) 0.003(8) -0.01(1) C304 0.07(1) 0.11(2) 0.06(1) 0.02(1) 0.024(9) 0.02(1) C305 0.11(2) 0.09(1) 0.04(1) 0.01(1) -0.01(1) -0.005(9) C306 0.08(1) 0.13(2) 0.011(7) -0.00(1) 0.012(7) 0.021(9) C311 0.034(8) 0.06(1) 0.038(7) -0.007(6) -0.014(6) -0.001(6) C312 0.031(7) 0.062(9) 0.052(9) 0.014(7) -0.021(6) -0.021(7) C313 0.042(9) 0.049(9) 0.09(1) -0.008(7) -0.029(8) 0.025(9) C314 0.041(8) 0.08(1) 0.049(9) -0.013(8) -0.013(7) 0.016(8) C315 0.056(8) 0.057(9) 0.038(7) -0.032(8) -0.019(6) -0.001(8) C316 0.039(7) 0.044(9) 0.037(7) -0.009(6) -0.001(6) 0.003(6) C321 0.049(8) 0.039(9) 0.049(8) -0.002(7) 0.004(6) -0.003(7) C322 0.034(7) 0.08(1) 0.037(8) 0.002(7) -0.004(6) -0.004(7) C323 0.06(1) 0.15(2) 0.030(8) -0.01(1) -0.007(7) -0.01(1) C324 0.07(1) 0.17(2) 0.036(9) 0.01(1) 0.028(8) 0.03(1) C325 0.05(1) 0.14(2) 0.045(9) -0.01(1) -0.001(8) -0.01(1) C326 0.053(9) 0.10(1) 0.036(8) -0.015(9) -0.007(7) 0.012(9) C331 0.046(8) 0.053(9) 0.034(7) -0.005(7) -0.007(6) 0.002(7) C332 0.045(9) 0.08(1) 0.06(1) 0.002(8) -0.003(8) -0.028(9) C333 0.10(1) 0.05(1) 0.08(1) 0.02(1) -0.00(1) 0.02(1) C334 0.08(1) 0.08(2) 0.11(2) 0.05(1) -0.02(1) -0.03(1) C335 0.09(1) 0.06(1) 0.08(1) -0.00(1) -0.01(1) 0.00(1) C336 0.08(1) 0.036(9) 0.07(1) -0.001(8) -0.032(9) 0.008(8) C401 0.029(6) 0.038(7) 0.032(7) -0.003(5) -0.004(5) 0.011(5) C402 0.040(7) 0.056(9) 0.049(8) -0.007(7) 0.009(6) 0.009(7) C403 0.056(9) 0.09(1) 0.032(7) -0.006(8) -0.008(6) -0.002(8) C404 0.07(1) 0.15(2) 0.021(7) 0.06(1) 0.020(7) 0.044(9) C405 0.050(9) 0.08(1) 0.051(9) 0.003(8) 0.008(7) 0.020(8) C406 0.047(8) 0.053(9) 0.043(8) 0.007(7) 0.002(6) -0.009(6) C411 0.051(8) 0.030(7) 0.054(9) -0.005(7) 0.007(7) 0.002(7) C412 0.053(9) 0.041(9) 0.06(1) -0.001(8) -0.008(8) 0.003(8) C413 0.06(1) 0.032(9) 0.10(1) 0.014(8) -0.02(1) 0.005(9) C414 0.07(1) 0.05(1) 0.09(1) -0.008(9) -0.04(1) 0.02(1) C415 0.08(1) 0.05(1) 0.05(1) 0.027(9) 0.020(8) 0.015(8) C416 0.10(1) 0.038(8) 0.031(7) -0.003(8) 0.023(7) 0.009(6) C421 0.027(7) 0.040(8) 0.052(8) 0.015(6) -0.001(6) -0.004(7) C422 0.030(7) 0.051(9) 0.037(7) 0.003(6) -0.003(6) -0.002(6) C423 0.040(8) 0.08(1) 0.050(9) -0.001(8) 0.004(7) -0.019(8) C424 0.06(1) 0.08(1) 0.06(1) 0.004(9) 0.004(8) -0.038(9) C425 0.07(1) 0.06(1) 0.06(1) -0.009(8) 0.007(8) -0.002(8) C426 0.08(1) 0.040(9) 0.042(9) 0.003(8) -0.007(8) -0.013(7) C431 0.021(6) 0.040(8) 0.047(8) 0.006(6) 0.011(5) -0.002(6) C432 0.050(8) 0.06(1) 0.064(9) 0.000(7) 0.019(7) -0.017(8) C433 0.07(1) 0.06(1) 0.060(9) 0.014(8) 0.026(8) -0.026(8) C434 0.041(9) 0.08(1) 0.09(1) 0.020(9) 0.033(9) 0.04(1) C435 0.047(9) 0.06(1) 0.09(1) -0.005(8) 0.017(9) -0.022(9) C436 0.039(8) 0.06(1) 0.08(1) -0.017(7) 0.008(8) -0.019(8) #============================================================================== # REFINEMENT DATA _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack 0.0040(1) _refine_ls_number_reflns 8123 _refine_ls_number_parameters 1413 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0731 _refine_ls_R_factor_gt 0.0430 _refine_ls_wR_factor_all 0.0420 _refine_ls_wR_factor_ref 0.0400 _refine_ls_goodness_of_fit_all 1.614 _refine_ls_goodness_of_fit_ref 1.740 _refine_ls_shift/su_max 0.2200 _refine_ls_shift/su_mean 0.0131 _refine_diff_density_min -0.78 _refine_diff_density_max 2.15 #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 Br1 2.527(2) . . ? Pt1 P1 2.367(4) . . ? Pt1 P2 2.268(4) . . ? Pt1 C5 1.95(1) . . ? Pt2 Br2 2.501(2) . . ? Pt2 P3 2.248(4) . . ? Pt2 P4 2.374(4) . . ? Pt2 C25 2.06(2) . . ? Co1 N1 1.96(1) . . ? Co1 N2 1.97(1) . . ? Co1 N3 1.97(1) . . ? Co1 N4 1.95(1) . . ? Co2 N5 1.94(1) . . ? Co2 N6 1.94(1) . . ? Co2 N7 1.97(1) . . ? Co2 N8 1.96(1) . . ? Cl1 C41 1.66(5) . . ? Cl2 C41 1.71(3) . . ? P1 C111 1.83(1) . . ? P1 C121 1.83(1) . . ? P1 C131 1.84(2) . . ? P2 C211 1.82(2) . . ? P2 C221 1.81(2) . . ? P2 C231 1.78(2) . . ? P3 C311 1.87(2) . . ? P3 C321 1.84(2) . . ? P3 C331 1.81(2) . . ? P4 C411 1.81(2) . . ? P4 C421 1.84(2) . . ? P4 C431 1.84(1) . . ? N1 C1 1.36(2) . . ? N1 C4 1.38(2) . . ? N2 C6 1.40(2) . . ? N2 C9 1.35(2) . . ? N3 C11 1.39(2) . . ? N3 C14 1.36(2) . . ? N4 C16 1.40(2) . . ? N4 C19 1.35(2) . . ? N5 C21 1.40(2) . . ? N5 C24 1.39(2) . . ? N6 C26 1.35(2) . . ? N6 C29 1.43(2) . . ? N7 C31 1.39(2) . . ? N7 C34 1.38(2) . . ? N8 C36 1.42(2) . . ? N8 C39 1.44(2) . . ? C1 C2 1.43(2) . . ? C1 C20 1.39(2) . . ? C2 C3 1.41(2) . . ? C2 H2 0.95 . . no C3 C4 1.46(2) . . ? C3 H3 0.95 . . no C4 C5 1.43(2) . . ? C5 C6 1.37(2) . . ? C6 C7 1.41(2) . . ? C7 C8 1.35(2) . . ? C7 H7 0.95 . . no C8 C9 1.42(2) . . ? C8 H8 0.95 . . no C9 C10 1.39(2) . . ? C10 C11 1.37(2) . . ? C10 C101 1.53(2) . . ? C11 C12 1.46(2) . . ? C12 C13 1.28(3) . . ? C12 H12 0.95 . . no C13 C14 1.47(2) . . ? C13 H13 0.95 . . no C14 C15 1.40(2) . . ? C15 C16 1.37(2) . . ? C15 H15 0.95 . . no C16 C17 1.40(2) . . ? C17 C18 1.33(2) . . ? C17 H17 0.95 . . no C18 C19 1.42(2) . . ? C18 H18 0.95 . . no C19 C20 1.38(2) . . ? C20 C201 1.47(2) . . ? C21 C22 1.40(2) . . ? C21 C40 1.39(2) . . ? C22 C23 1.30(2) . . ? C22 H22 0.95 . . no C23 C24 1.45(2) . . ? C23 H23 0.95 . . no C24 C25 1.39(2) . . ? C25 C26 1.41(2) . . ? C26 C27 1.42(2) . . ? C27 C28 1.33(2) . . ? C27 H27 0.95 . . no C28 C29 1.44(2) . . ? C28 H28 0.95 . . no C29 C30 1.39(2) . . ? C30 C31 1.38(2) . . ? C30 C301 1.48(2) . . ? C31 C32 1.43(2) . . ? C32 C33 1.37(2) . . ? C32 H32 0.95 . . no C33 C34 1.40(2) . . ? C33 H33 0.95 . . no C34 C35 1.37(2) . . ? C35 C36 1.39(2) . . ? C35 H35 0.95 . . no C36 C37 1.42(2) . . ? C37 C38 1.27(2) . . ? C37 H37 0.95 . . no C38 C39 1.46(2) . . ? C38 H38 0.95 . . no C39 C40 1.40(2) . . ? C40 C401 1.49(2) . . ? C41 H1 0.95 . . no C41 H4 0.97 . . no C101 C102 1.40(2) . . ? C101 C106 1.42(2) . . ? C102 C103 1.39(2) . . ? C102 H102 0.95 . . no C103 C104 1.40(3) . . ? C103 H103 0.95 . . no C104 C105 1.24(3) . . ? C104 H104 0.95 . . no C105 C106 1.45(2) . . ? C105 H105 0.95 . . no C106 H106 0.95 . . no C111 C112 1.35(2) . . ? C111 C116 1.38(2) . . ? C112 C113 1.40(2) . . ? C112 H112 0.95 . . no C113 C114 1.32(3) . . ? C113 H113 0.95 . . no C114 C115 1.44(3) . . ? C114 H114 0.95 . . no C115 C116 1.38(2) . . ? C115 H115 0.95 . . no C116 H116 0.95 . . no C121 C122 1.37(2) . . ? C121 C126 1.42(2) . . ? C122 C123 1.35(2) . . ? C122 H122 0.95 . . no C123 C124 1.40(3) . . ? C123 H123 0.95 . . no C124 C125 1.40(2) . . ? C124 H124 0.95 . . no C125 C126 1.40(2) . . ? C125 H125 0.95 . . no C126 H126 0.95 . . no C131 C132 1.41(2) . . ? C131 C136 1.37(2) . . ? C132 C133 1.38(3) . . ? C132 H132 0.95 . . no C133 C134 1.41(3) . . ? C133 H133 0.95 . . no C134 C135 1.36(3) . . ? C134 H134 0.95 . . no C135 C136 1.41(3) . . ? C135 H135 0.95 . . no C136 H136 0.95 . . no C201 C202 1.27(3) . . ? C201 C206 1.39(3) . . ? C202 C203 1.39(3) . . ? C202 H202 0.95 . . no C203 C204 1.39(3) . . ? C203 H203 0.95 . . no C204 C205 1.34(3) . . ? C204 H204 0.95 . . no C205 C206 1.41(3) . . ? C205 H205 0.95 . . no C206 H206 0.95 . . no C211 C212 1.35(2) . . ? C211 C216 1.39(2) . . ? C212 C213 1.35(3) . . ? C212 H212 0.95 . . no C213 C214 1.36(3) . . ? C213 H213 0.95 . . no C214 C215 1.34(3) . . ? C214 H214 0.95 . . no C215 C216 1.41(3) . . ? C215 H215 0.95 . . no C216 H216 0.95 . . no C221 C222 1.39(2) . . ? C221 C226 1.39(2) . . ? C222 C223 1.41(2) . . ? C222 H222 0.95 . . no C223 C224 1.33(3) . . ? C223 H223 0.95 . . no C224 C225 1.42(3) . . ? C224 H224 0.95 . . no C225 C226 1.41(2) . . ? C225 H225 0.95 . . no C226 H226 0.95 . . no C231 C232 1.44(2) . . ? C231 C236 1.39(2) . . ? C232 C233 1.35(2) . . ? C232 H232 0.95 . . no C233 C234 1.31(3) . . ? C233 H233 0.95 . . no C234 C235 1.34(3) . . ? C234 H234 0.95 . . no C235 C236 1.37(3) . . ? C235 H235 0.95 . . no C236 H236 0.95 . . no C301 C302 1.35(2) . . ? C301 C306 1.34(3) . . ? C302 C303 1.36(2) . . ? C302 H302 0.95 . . no C303 C304 1.35(3) . . ? C303 H303 0.95 . . no C304 C305 1.41(3) . . ? C304 H304 0.96 . . no C305 C306 1.37(2) . . ? C305 H305 0.95 . . no C306 H306 0.95 . . no C311 C312 1.42(2) . . ? C311 C316 1.38(2) . . ? C312 C313 1.37(2) . . ? C312 H312 0.95 . . no C313 C314 1.42(3) . . ? C313 H313 0.95 . . no C314 C315 1.42(3) . . ? C314 H314 0.95 . . no C315 C316 1.35(2) . . ? C315 H315 0.95 . . no C316 H316 0.95 . . no C321 C322 1.41(2) . . ? C321 C326 1.43(2) . . ? C322 C323 1.37(2) . . ? C322 H322 0.95 . . no C323 C324 1.43(3) . . ? C323 H323 0.95 . . no C324 C325 1.33(2) . . ? C324 H324 0.95 . . no C325 C326 1.34(2) . . ? C325 H325 0.95 . . no C326 H326 0.95 . . no C331 C332 1.34(2) . . ? C331 C336 1.43(2) . . ? C332 C333 1.37(3) . . ? C332 H332 0.96 . . no C333 C334 1.34(3) . . ? C333 H333 0.96 . . no C334 C335 1.29(3) . . ? C334 H334 0.95 . . no C335 C336 1.42(3) . . ? C335 H335 0.95 . . no C336 H336 0.95 . . no C401 C402 1.40(2) . . ? C401 C406 1.38(2) . . ? C402 C403 1.41(2) . . ? C402 H402 0.95 . . no C403 C404 1.43(3) . . ? C403 H403 0.95 . . no C404 C405 1.35(3) . . ? C404 H404 0.95 . . no C405 C406 1.41(2) . . ? C405 H405 0.95 . . no C406 H406 0.95 . . no C411 C412 1.45(2) . . ? C411 C416 1.39(2) . . ? C412 C413 1.40(3) . . ? C412 H412 0.95 . . no C413 C414 1.43(3) . . ? C413 H413 0.95 . . no C414 C415 1.34(3) . . ? C414 H414 0.95 . . no C415 C416 1.36(2) . . ? C415 H415 0.95 . . no C416 H416 0.95 . . no C421 C422 1.36(2) . . ? C421 C426 1.36(2) . . ? C422 C423 1.39(2) . . ? C422 H422 0.95 . . no C423 C424 1.37(3) . . ? C423 H423 0.95 . . no C424 C425 1.32(3) . . ? C424 H424 0.95 . . no C425 C426 1.39(2) . . ? C425 H425 0.95 . . no C426 H426 0.95 . . no C431 C432 1.35(2) . . ? C431 C436 1.34(2) . . ? C432 C433 1.41(2) . . ? C432 H432 0.95 . . no C433 C434 1.38(3) . . ? C433 H433 0.95 . . no C434 C435 1.34(3) . . ? C434 H434 0.95 . . no C435 C436 1.45(2) . . ? C435 H435 0.95 . . no C436 H436 0.95 . . no #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Br1 Pt1 P1 90.2(1) . . . ? Br1 Pt1 P2 89.3(1) . . . ? Br1 Pt1 C5 178.1(5) . . . ? P1 Pt1 P2 177.5(2) . . . ? P1 Pt1 C5 90.1(5) . . . ? P2 Pt1 C5 90.4(5) . . . ? Br2 Pt2 P3 91.4(1) . . . ? Br2 Pt2 P4 90.2(1) . . . ? Br2 Pt2 C25 175.9(4) . . . ? P3 Pt2 P4 178.1(2) . . . ? P3 Pt2 C25 92.7(4) . . . ? P4 Pt2 C25 85.7(4) . . . ? N1 Co1 N2 90.7(5) . . . ? N1 Co1 N3 179.4(5) . . . ? N1 Co1 N4 88.4(6) . . . ? N2 Co1 N3 88.9(5) . . . ? N2 Co1 N4 175.2(6) . . . ? N3 Co1 N4 92.1(6) . . . ? N5 Co2 N6 90.7(5) . . . ? N5 Co2 N7 174.4(5) . . . ? N5 Co2 N8 89.4(5) . . . ? N6 Co2 N7 90.0(5) . . . ? N6 Co2 N8 177.3(5) . . . ? N7 Co2 N8 90.1(5) . . . ? Pt1 P1 C111 116.6(5) . . . ? Pt1 P1 C121 112.7(6) . . . ? Pt1 P1 C131 114.7(6) . . . ? C111 P1 C121 103.0(7) . . . ? C111 P1 C131 101.3(7) . . . ? C121 P1 C131 107.2(8) . . . ? Pt1 P2 C211 114.0(6) . . . ? Pt1 P2 C221 115.3(6) . . . ? Pt1 P2 C231 112.8(6) . . . ? C211 P2 C221 103.5(8) . . . ? C211 P2 C231 104.8(8) . . . ? C221 P2 C231 105.2(8) . . . ? Pt2 P3 C311 116.9(6) . . . ? Pt2 P3 C321 113.9(6) . . . ? Pt2 P3 C331 111.9(6) . . . ? C311 P3 C321 102.8(8) . . . ? C311 P3 C331 103.1(8) . . . ? C321 P3 C331 107.1(8) . . . ? Pt2 P4 C411 116.8(6) . . . ? Pt2 P4 C421 114.6(6) . . . ? Pt2 P4 C431 112.9(6) . . . ? C411 P4 C421 103.8(8) . . . ? C411 P4 C431 101.8(8) . . . ? C421 P4 C431 105.5(7) . . . ? Co1 N1 C1 125(1) . . . ? Co1 N1 C4 126(1) . . . ? C1 N1 C4 108(1) . . . ? Co1 N2 C6 127(1) . . . ? Co1 N2 C9 128(1) . . . ? C6 N2 C9 105(1) . . . ? Co1 N3 C11 128(1) . . . ? Co1 N3 C14 126(1) . . . ? C11 N3 C14 106(1) . . . ? Co1 N4 C16 126(1) . . . ? Co1 N4 C19 130(1) . . . ? C16 N4 C19 104(1) . . . ? Co2 N5 C21 131(1) . . . ? Co2 N5 C24 126(1) . . . ? C21 N5 C24 103(1) . . . ? Co2 N6 C26 128(1) . . . ? Co2 N6 C29 127(1) . . . ? C26 N6 C29 105(1) . . . ? Co2 N7 C31 129(1) . . . ? Co2 N7 C34 127(1) . . . ? C31 N7 C34 104(1) . . . ? Co2 N8 C36 128(1) . . . ? Co2 N8 C39 128(1) . . . ? C36 N8 C39 103(1) . . . ? N1 C1 C2 109(1) . . . ? N1 C1 C20 129(1) . . . ? C2 C1 C20 122(2) . . . ? C1 C2 C3 109(1) . . . ? C1 C2 H2 125.7 . . . no C3 C2 H2 125.5 . . . no C2 C3 C4 104(1) . . . ? C2 C3 H3 127.9 . . . no C4 C3 H3 128.4 . . . no N1 C4 C3 111(1) . . . ? N1 C4 C5 129(1) . . . ? C3 C4 C5 121(1) . . . ? Pt1 C5 C4 119(1) . . . ? Pt1 C5 C6 122(1) . . . ? C4 C5 C6 119(1) . . . ? N2 C6 C5 128(2) . . . ? N2 C6 C7 110(1) . . . ? C5 C6 C7 122(2) . . . ? C6 C7 C8 107(1) . . . ? C6 C7 H7 126.5 . . . no C8 C7 H7 126.4 . . . no C7 C8 C9 108(1) . . . ? C7 C8 H8 126.2 . . . no C9 C8 H8 126.3 . . . no N2 C9 C8 110(1) . . . ? N2 C9 C10 125(2) . . . ? C8 C9 C10 124(2) . . . ? C9 C10 C11 124(2) . . . ? C9 C10 C101 117(2) . . . ? C11 C10 C101 119(2) . . . ? N3 C11 C10 124(2) . . . ? N3 C11 C12 108(1) . . . ? C10 C11 C12 128(2) . . . ? C11 C12 C13 109(2) . . . ? C11 C12 H12 125.7 . . . no C13 C12 H12 125.4 . . . no C12 C13 C14 108(2) . . . ? C12 C13 H13 126.2 . . . no C14 C13 H13 126.0 . . . no N3 C14 C13 109(2) . . . ? N3 C14 C15 127(2) . . . ? C13 C14 C15 124(2) . . . ? C14 C15 C16 123(2) . . . ? C14 C15 H15 118.3 . . . no C16 C15 H15 118.6 . . . no N4 C16 C15 126(2) . . . ? N4 C16 C17 111(2) . . . ? C15 C16 C17 123(2) . . . ? C16 C17 C18 106(2) . . . ? C16 C17 H17 126.9 . . . no C18 C17 H17 127.3 . . . no C17 C18 C19 108(2) . . . ? C17 C18 H18 125.8 . . . no C19 C18 H18 126.0 . . . no N4 C19 C18 110(2) . . . ? N4 C19 C20 126(1) . . . ? C18 C19 C20 123(2) . . . ? C1 C20 C19 119(2) . . . ? C1 C20 C201 119(2) . . . ? C19 C20 C201 122(2) . . . ? N5 C21 C22 112(1) . . . ? N5 C21 C40 123(1) . . . ? C22 C21 C40 125(2) . . . ? C21 C22 C23 107(2) . . . ? C21 C22 H22 126.7 . . . no C23 C22 H22 126.7 . . . no C22 C23 C24 110(2) . . . ? C22 C23 H23 125.2 . . . no C24 C23 H23 125.2 . . . no N5 C24 C23 108(1) . . . ? N5 C24 C25 129(2) . . . ? C23 C24 C25 123(2) . . . ? Pt2 C25 C24 122(1) . . . ? Pt2 C25 C26 120(1) . . . ? C24 C25 C26 118(2) . . . ? N6 C26 C25 127(1) . . . ? N6 C26 C27 111(1) . . . ? C25 C26 C27 121(2) . . . ? C26 C27 C28 109(2) . . . ? C26 C27 H27 125.7 . . . no C28 C27 H27 125.4 . . . no C27 C28 C29 107(1) . . . ? C27 C28 H28 126.7 . . . no C29 C28 H28 126.8 . . . no N6 C29 C28 109(1) . . . ? N6 C29 C30 126(1) . . . ? C28 C29 C30 126(2) . . . ? C29 C30 C31 123(2) . . . ? C29 C30 C301 117(2) . . . ? C31 C30 C301 120(2) . . . ? N7 C31 C30 125(2) . . . ? N7 C31 C32 111(2) . . . ? C30 C31 C32 123(2) . . . ? C31 C32 C33 105(2) . . . ? C31 C32 H32 127.6 . . . no C33 C32 H32 127.4 . . . no C32 C33 C34 108(2) . . . ? C32 C33 H33 125.9 . . . no C34 C33 H33 125.9 . . . no N7 C34 C33 111(2) . . . ? N7 C34 C35 126(2) . . . ? C33 C34 C35 123(2) . . . ? C34 C35 C36 126(2) . . . ? C34 C35 H35 117.1 . . . no C36 C35 H35 117.3 . . . no N8 C36 C35 122(2) . . . ? N8 C36 C37 109(2) . . . ? C35 C36 C37 128(2) . . . ? C36 C37 C38 110(2) . . . ? C36 C37 H37 124.8 . . . no C38 C37 H37 125.0 . . . no C37 C38 C39 109(2) . . . ? C37 C38 H38 125.2 . . . no C39 C38 H38 125.4 . . . no N8 C39 C38 108(1) . . . ? N8 C39 C40 123(1) . . . ? C38 C39 C40 129(2) . . . ? C21 C40 C39 124(1) . . . ? C21 C40 C401 120(1) . . . ? C39 C40 C401 115(1) . . . ? Cl1 C41 Cl2 113(3) . . . ? Cl1 C41 H1 110.5 . . . no Cl1 C41 H4 109.4 . . . no Cl2 C41 H1 108.5 . . . no Cl2 C41 H4 107.5 . . . no H1 C41 H4 108.0 . . . no C10 C101 C102 120(2) . . . ? C10 C101 C106 121(2) . . . ? C102 C101 C106 119(2) . . . ? C101 C102 C103 122(2) . . . ? C101 C102 H102 119.1 . . . no C103 C102 H102 119.1 . . . no C102 C103 C104 117(2) . . . ? C102 C103 H103 121.7 . . . no C104 C103 H103 121.6 . . . no C103 C104 C105 124(2) . . . ? C103 C104 H104 118.1 . . . no C105 C104 H104 118.2 . . . no C104 C105 C106 123(2) . . . ? C104 C105 H105 118.1 . . . no C106 C105 H105 118.7 . . . no C101 C106 C105 116(2) . . . ? C101 C106 H106 122.3 . . . no C105 C106 H106 122.1 . . . no P1 C111 C112 119(1) . . . ? P1 C111 C116 121(1) . . . ? C112 C111 C116 119(2) . . . ? C111 C112 C113 119(2) . . . ? C111 C112 H112 120.5 . . . no C113 C112 H112 120.4 . . . no C112 C113 C114 123(2) . . . ? C112 C113 H113 119.0 . . . no C114 C113 H113 118.4 . . . no C113 C114 C115 119(2) . . . ? C113 C114 H114 120.9 . . . no C115 C114 H114 119.8 . . . no C114 C115 C116 117(2) . . . ? C114 C115 H115 121.5 . . . no C116 C115 H115 121.5 . . . no C111 C116 C115 122(2) . . . ? C111 C116 H116 119.0 . . . no C115 C116 H116 118.6 . . . no P1 C121 C122 121(1) . . . ? P1 C121 C126 122(1) . . . ? C122 C121 C126 117(2) . . . ? C121 C122 C123 123(2) . . . ? C121 C122 H122 118.4 . . . no C123 C122 H122 118.4 . . . no C122 C123 C124 121(2) . . . ? C122 C123 H123 119.0 . . . no C124 C123 H123 119.7 . . . no C123 C124 C125 117(2) . . . ? C123 C124 H124 121.4 . . . no C125 C124 H124 121.4 . . . no C124 C125 C126 121(2) . . . ? C124 C125 H125 119.5 . . . no C126 C125 H125 119.4 . . . no C121 C126 C125 120(2) . . . ? C121 C126 H126 120.1 . . . no C125 C126 H126 120.1 . . . no P1 C131 C132 119(1) . . . ? P1 C131 C136 119(1) . . . ? C132 C131 C136 121(2) . . . ? C131 C132 C133 121(2) . . . ? C131 C132 H132 119.5 . . . no C133 C132 H132 119.5 . . . no C132 C133 C134 117(2) . . . ? C132 C133 H133 121.2 . . . no C134 C133 H133 121.6 . . . no C133 C134 C135 122(2) . . . ? C133 C134 H134 118.9 . . . no C135 C134 H134 119.6 . . . no C134 C135 C136 121(2) . . . ? C134 C135 H135 118.9 . . . no C136 C135 H135 119.8 . . . no C131 C136 C135 118(2) . . . ? C131 C136 H136 121.4 . . . no C135 C136 H136 121.1 . . . no C20 C201 C202 122(2) . . . ? C20 C201 C206 122(2) . . . ? C202 C201 C206 116(2) . . . ? C201 C202 C203 127(2) . . . ? C201 C202 H202 116.2 . . . no C203 C202 H202 116.4 . . . no C202 C203 C204 116(2) . . . ? C202 C203 H203 121.7 . . . no C204 C203 H203 122.7 . . . no C203 C204 C205 121(2) . . . ? C203 C204 H204 119.1 . . . no C205 C204 H204 120.0 . . . no C204 C205 C206 118(2) . . . ? C204 C205 H205 120.6 . . . no C206 C205 H205 121.3 . . . no C201 C206 C205 122(2) . . . ? C201 C206 H206 119.0 . . . no C205 C206 H206 119.2 . . . no P2 C211 C212 123(2) . . . ? P2 C211 C216 119(1) . . . ? C212 C211 C216 118(2) . . . ? C211 C212 C213 123(2) . . . ? C211 C212 H212 118.9 . . . no C213 C212 H212 118.6 . . . no C212 C213 C214 120(2) . . . ? C212 C213 H213 120.4 . . . no C214 C213 H213 119.5 . . . no C213 C214 C215 120(2) . . . ? C213 C214 H214 120.3 . . . no C215 C214 H214 119.3 . . . no C214 C215 C216 119(2) . . . ? C214 C215 H215 120.7 . . . no C216 C215 H215 119.9 . . . no C211 C216 C215 120(2) . . . ? C211 C216 H216 120.4 . . . no C215 C216 H216 119.9 . . . no P2 C221 C222 121(1) . . . ? P2 C221 C226 120(1) . . . ? C222 C221 C226 119(2) . . . ? C221 C222 C223 123(2) . . . ? C221 C222 H222 118.8 . . . no C223 C222 H222 118.5 . . . no C222 C223 C224 117(2) . . . ? C222 C223 H223 121.6 . . . no C224 C223 H223 121.7 . . . no C223 C224 C225 124(2) . . . ? C223 C224 H224 117.8 . . . no C225 C224 H224 117.8 . . . no C224 C225 C226 117(2) . . . ? C224 C225 H225 121.1 . . . no C226 C225 H225 121.6 . . . no C221 C226 C225 120(2) . . . ? C221 C226 H226 120.0 . . . no C225 C226 H226 119.8 . . . no P2 C231 C232 121(1) . . . ? P2 C231 C236 126(2) . . . ? C232 C231 C236 113(2) . . . ? C231 C232 C233 125(2) . . . ? C231 C232 H232 117.7 . . . no C233 C232 H232 117.6 . . . no C232 C233 C234 118(2) . . . ? C232 C233 H233 120.4 . . . no C234 C233 H233 121.2 . . . no C233 C234 C235 121(2) . . . ? C233 C234 H234 119.2 . . . no C235 C234 H234 120.3 . . . no C234 C235 C236 123(2) . . . ? C234 C235 H235 117.9 . . . no C236 C235 H235 118.7 . . . no C231 C236 C235 119(2) . . . ? C231 C236 H236 120.4 . . . no C235 C236 H236 120.1 . . . no C30 C301 C302 124(2) . . . ? C30 C301 C306 121(2) . . . ? C302 C301 C306 115(2) . . . ? C301 C302 C303 126(2) . . . ? C301 C302 H302 117.3 . . . no C303 C302 H302 116.9 . . . no C302 C303 C304 117(2) . . . ? C302 C303 H303 121.9 . . . no C304 C303 H303 121.5 . . . no C303 C304 C305 122(2) . . . ? C303 C304 H304 118.9 . . . no C305 C304 H304 119.3 . . . no C304 C305 C306 116(2) . . . ? C304 C305 H305 122.0 . . . no C306 C305 H305 122.4 . . . no C301 C306 C305 126(2) . . . ? C301 C306 H306 117.4 . . . no C305 C306 H306 117.1 . . . no P3 C311 C312 117(1) . . . ? P3 C311 C316 122(1) . . . ? C312 C311 C316 121(1) . . . ? C311 C312 C313 120(2) . . . ? C311 C312 H312 120.2 . . . no C313 C312 H312 119.8 . . . no C312 C313 C314 119(2) . . . ? C312 C313 H313 120.9 . . . no C314 C313 H313 120.1 . . . no C313 C314 C315 120(2) . . . ? C313 C314 H314 120.5 . . . no C315 C314 H314 120.0 . . . no C314 C315 C316 120(2) . . . ? C314 C315 H315 119.7 . . . no C316 C315 H315 119.9 . . . no C311 C316 C315 120(2) . . . ? C311 C316 H316 120.0 . . . no C315 C316 H316 119.7 . . . no P3 C321 C322 119(1) . . . ? P3 C321 C326 122(1) . . . ? C322 C321 C326 119(2) . . . ? C321 C322 C323 120(2) . . . ? C321 C322 H322 120.1 . . . no C323 C322 H322 120.0 . . . no C322 C323 C324 118(2) . . . ? C322 C323 H323 120.9 . . . no C324 C323 H323 121.0 . . . no C323 C324 C325 122(2) . . . ? C323 C324 H324 118.9 . . . no C325 C324 H324 119.2 . . . no C324 C325 C326 122(2) . . . ? C324 C325 H325 119.1 . . . no C326 C325 H325 119.4 . . . no C321 C326 C325 120(2) . . . ? C321 C326 H326 120.3 . . . no C325 C326 H326 120.1 . . . no P3 C331 C332 121(2) . . . ? P3 C331 C336 120(2) . . . ? C332 C331 C336 118(2) . . . ? C331 C332 C333 123(2) . . . ? C331 C332 H332 118.7 . . . no C333 C332 H332 118.5 . . . no C332 C333 C334 119(2) . . . ? C332 C333 H333 120.3 . . . no C334 C333 H333 120.4 . . . no C333 C334 C335 121(2) . . . ? C333 C334 H334 119.0 . . . no C335 C334 H334 120.1 . . . no C334 C335 C336 123(3) . . . ? C334 C335 H335 118.0 . . . no C336 C335 H335 118.8 . . . no C331 C336 C335 115(2) . . . ? C331 C336 H336 122.3 . . . no C335 C336 H336 122.3 . . . no C40 C401 C402 118(1) . . . ? C40 C401 C406 122(1) . . . ? C402 C401 C406 120(2) . . . ? C401 C402 C403 119(2) . . . ? C401 C402 H402 120.3 . . . no C403 C402 H402 120.3 . . . no C402 C403 C404 120(2) . . . ? C402 C403 H403 120.2 . . . no C404 C403 H403 120.2 . . . no C403 C404 C405 119(2) . . . ? C403 C404 H404 120.4 . . . no C405 C404 H404 120.3 . . . no C404 C405 C406 121(2) . . . ? C404 C405 H405 119.8 . . . no C406 C405 H405 119.1 . . . no C401 C406 C405 120(2) . . . ? C401 C406 H406 119.8 . . . no C405 C406 H406 119.8 . . . no P4 C411 C412 120(1) . . . ? P4 C411 C416 124(1) . . . ? C412 C411 C416 116(2) . . . ? C411 C412 C413 123(2) . . . ? C411 C412 H412 118.7 . . . no C413 C412 H412 118.5 . . . no C412 C413 C414 116(2) . . . ? C412 C413 H413 122.7 . . . no C414 C413 H413 121.8 . . . no C413 C414 C415 122(2) . . . ? C413 C414 H414 119.5 . . . no C415 C414 H414 118.8 . . . no C414 C415 C416 122(2) . . . ? C414 C415 H415 119.0 . . . no C416 C415 H415 118.8 . . . no C411 C416 C415 122(2) . . . ? C411 C416 H416 119.1 . . . no C415 C416 H416 118.9 . . . no P4 C421 C422 120(1) . . . ? P4 C421 C426 121(1) . . . ? C422 C421 C426 119(2) . . . ? C421 C422 C423 118(2) . . . ? C421 C422 H422 121.2 . . . no C423 C422 H422 121.0 . . . no C422 C423 C424 122(2) . . . ? C422 C423 H423 119.1 . . . no C424 C423 H423 119.3 . . . no C423 C424 C425 121(2) . . . ? C423 C424 H424 119.1 . . . no C425 C424 H424 119.4 . . . no C424 C425 C426 117(2) . . . ? C424 C425 H425 121.3 . . . no C426 C425 H425 121.8 . . . no C421 C426 C425 123(2) . . . ? C421 C426 H426 118.4 . . . no C425 C426 H426 118.4 . . . no P4 C431 C432 117(1) . . . ? P4 C431 C436 120(1) . . . ? C432 C431 C436 123(2) . . . ? C431 C432 C433 119(2) . . . ? C431 C432 H432 120.6 . . . no C433 C432 H432 120.3 . . . no C432 C433 C434 120(2) . . . ? C432 C433 H433 120.1 . . . no C434 C433 H433 120.3 . . . no C433 C434 C435 121(2) . . . ? C433 C434 H434 119.1 . . . no C435 C434 H434 120.4 . . . no C434 C435 C436 119(2) . . . ? C434 C435 H435 119.9 . . . no C436 C435 H435 120.7 . . . no C431 C436 C435 118(2) . . . ? C431 C436 H436 120.8 . . . no C435 C436 H436 120.7 . . . 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 Cl1 C134 3.57(3) . 2_656 no Cl2 C103 3.50(2) . . no Cl2 C224 3.59(3) . 1_554 no N4 C413 3.48(2) . 2_556 no N8 C17 3.41(2) . 2_546 no N8 C435 3.53(2) . 1_655 no C8 C314 3.59(2) . . no C9 C314 3.57(2) . . no C10 C315 3.45(2) . . no C11 C315 3.50(3) . . no C16 C235 3.45(3) . 1_455 no C16 C413 3.52(3) . 2_556 no C17 C39 3.56(2) . 2_556 no C17 C36 3.59(3) . 2_556 no C19 C413 3.56(3) . 2_556 no C30 C115 3.59(3) . . no C36 C435 3.54(3) . 1_655 no C41 C103 3.54(4) . . no C41 C102 3.57(4) . . no C106 C314 3.51(3) . . no C114 C315 3.37(3) . . no C114 C314 3.51(2) . . no C114 C306 3.54(3) . . no C115 C314 3.35(3) . . no C125 C406 3.45(3) . 1_556 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 P1 C111 C112 . . . . -65(2) no Pt1 P1 C111 C116 . . . . 112(1) no Pt1 P1 C121 C122 . . . . -34(2) no Pt1 P1 C121 C126 . . . . 143(2) no Pt1 P1 C131 C132 . . . . -23(2) no Pt1 P1 C131 C136 . . . . 163(1) no Pt1 P2 C211 C212 . . . . 80(2) no Pt1 P2 C211 C216 . . . . -97(1) no Pt1 P2 C221 C222 . . . . 25(2) no Pt1 P2 C221 C226 . . . . -162(1) no Pt1 P2 C231 C232 . . . . 36(2) no Pt1 P2 C231 C236 . . . . -141(2) no Pt1 C5 C4 N1 . . . . 175(1) no Pt1 C5 C4 C3 . . . . 3(2) no Pt1 C5 C6 N2 . . . . -166(1) no Pt1 C5 C6 C7 . . . . 4(2) no Pt2 P3 C311 C312 . . . . 71(2) no Pt2 P3 C311 C316 . . . . -109(1) no Pt2 P3 C321 C322 . . . . 35(2) no Pt2 P3 C321 C326 . . . . -148(2) no Pt2 P3 C331 C332 . . . . 32(2) no Pt2 P3 C331 C336 . . . . -160(1) no Pt2 P4 C411 C412 . . . . -75(2) no Pt2 P4 C411 C416 . . . . 99(2) no Pt2 P4 C421 C422 . . . . -25(1) no Pt2 P4 C421 C426 . . . . 158(1) no Pt2 P4 C431 C432 . . . . -36(2) no Pt2 P4 C431 C436 . . . . 151(2) no Pt2 C25 C24 N5 . . . . -180(1) no Pt2 C25 C24 C23 . . . . 1(2) no Pt2 C25 C26 N6 . . . . 171(1) no Pt2 C25 C26 C27 . . . . -2(2) no Br1 Pt1 P1 C111 . . . . -164.1(6) no Br1 Pt1 P1 C121 . . . . 77.1(6) no Br1 Pt1 P1 C131 . . . . -46.0(6) no Br1 Pt1 P2 C211 . . . . 169.5(6) no Br1 Pt1 P2 C221 . . . . -70.9(6) no Br1 Pt1 P2 C231 . . . . 50.0(6) no Br1 Pt1 C5 C4 . . . . -167(13) no Br1 Pt1 C5 C6 . . . . 8(15) no Br2 Pt2 P3 C311 . . . . 160.9(6) no Br2 Pt2 P3 C321 . . . . -79.4(6) no Br2 Pt2 P3 C331 . . . . 42.3(6) no Br2 Pt2 P4 C411 . . . . -165.7(7) no Br2 Pt2 P4 C421 . . . . 72.7(5) no Br2 Pt2 P4 C431 . . . . -48.2(6) no Br2 Pt2 C25 C24 . . . . 84(6) no Br2 Pt2 C25 C26 . . . . -93(6) no Co1 N1 C1 C2 . . . . -172(1) no Co1 N1 C1 C20 . . . . 14(3) no Co1 N1 C4 C3 . . . . 172(1) no Co1 N1 C4 C5 . . . . -2(2) no Co1 N2 C6 C5 . . . . -15(2) no Co1 N2 C6 C7 . . . . 174(1) no Co1 N2 C9 C8 . . . . -173(1) no Co1 N2 C9 C10 . . . . 5(2) no Co1 N3 C11 C10 . . . . 14(2) no Co1 N3 C11 C12 . . . . -172(1) no Co1 N3 C14 C13 . . . . 171(1) no Co1 N3 C14 C15 . . . . -3(3) no Co1 N4 C16 C15 . . . . -9(3) no Co1 N4 C16 C17 . . . . 177(1) no Co1 N4 C19 C18 . . . . -176(1) no Co1 N4 C19 C20 . . . . -4(3) no Co2 N5 C21 C22 . . . . 177(1) no Co2 N5 C21 C40 . . . . -1(2) no Co2 N5 C24 C23 . . . . -178(1) no Co2 N5 C24 C25 . . . . 3(2) no Co2 N6 C26 C25 . . . . 14(2) no Co2 N6 C26 C27 . . . . -172(1) no Co2 N6 C29 C28 . . . . 173(1) no Co2 N6 C29 C30 . . . . -6(2) no Co2 N7 C31 C30 . . . . -8(3) no Co2 N7 C31 C32 . . . . 176(1) no Co2 N7 C34 C33 . . . . -178(1) no Co2 N7 C34 C35 . . . . 4(3) no Co2 N8 C36 C35 . . . . 6(3) no Co2 N8 C36 C37 . . . . -178(1) no Co2 N8 C39 C38 . . . . -180(1) no Co2 N8 C39 C40 . . . . -8(2) no P1 Pt1 P2 C211 . . . . 91(4) no P1 Pt1 P2 C221 . . . . -149(4) no P1 Pt1 P2 C231 . . . . -28(4) no P1 Pt1 C5 C4 . . . . 95(1) no P1 Pt1 C5 C6 . . . . -89(1) no P1 C111 C112 C113 . . . . 180(1) no P1 C111 C116 C115 . . . . 180(1) no P1 C121 C122 C123 . . . . 180(2) no P1 C121 C126 C125 . . . . -176(2) no P1 C131 C132 C133 . . . . -173(2) no P1 C131 C136 C135 . . . . 175(2) no P2 Pt1 P1 C111 . . . . -86(4) no P2 Pt1 P1 C121 . . . . 155(4) no P2 Pt1 P1 C131 . . . . 32(4) no P2 Pt1 C5 C4 . . . . -87(1) no P2 Pt1 C5 C6 . . . . 88(1) no P2 C211 C212 C213 . . . . -174(2) no P2 C211 C216 C215 . . . . 173(1) no P2 C221 C222 C223 . . . . 175(2) no P2 C221 C226 C225 . . . . -174(2) no P2 C231 C232 C233 . . . . 176(2) no P2 C231 C236 C235 . . . . -178(2) no P3 Pt2 P4 C411 . . . . 48(5) no P3 Pt2 P4 C421 . . . . -74(5) no P3 Pt2 P4 C431 . . . . 165(5) no P3 Pt2 C25 C24 . . . . -89(1) no P3 Pt2 C25 C26 . . . . 93(1) no P3 C311 C312 C313 . . . . -179(2) no P3 C311 C316 C315 . . . . 177(1) no P3 C321 C322 C323 . . . . 178(2) no P3 C321 C326 C325 . . . . -179(2) no P3 C331 C332 C333 . . . . 171(2) no P3 C331 C336 C335 . . . . -171(2) no P4 Pt2 P3 C311 . . . . -52(5) no P4 Pt2 P3 C321 . . . . 67(5) no P4 Pt2 P3 C331 . . . . -171(5) no P4 Pt2 C25 C24 . . . . 90(1) no P4 Pt2 C25 C26 . . . . -88(1) no P4 C411 C412 C413 . . . . 174(2) no P4 C411 C416 C415 . . . . -173(2) no P4 C421 C422 C423 . . . . -178(1) no P4 C421 C426 C425 . . . . 179(2) no P4 C431 C432 C433 . . . . -173(2) no P4 C431 C436 C435 . . . . 175(2) no N1 Co1 N2 C6 . . . . 10(1) no N1 Co1 N2 C9 . . . . -175(1) no N1 Co1 N3 C11 . . . . 14(57) no N1 Co1 N3 C14 . . . . -160(55) no N1 Co1 N4 C16 . . . . -171(1) no N1 Co1 N4 C19 . . . . 12(2) no N1 C1 C2 C3 . . . . -0(2) no N1 C1 C20 C19 . . . . -1(3) no N1 C1 C20 C201 . . . . -174(2) no N1 C4 C3 C2 . . . . 1(2) no N1 C4 C5 C6 . . . . -0(3) no N2 Co1 N1 C1 . . . . 169(1) no N2 Co1 N1 C4 . . . . -2(1) no N2 Co1 N3 C11 . . . . -14(1) no N2 Co1 N3 C14 . . . . 172(1) no N2 Co1 N4 C16 . . . . -92(7) no N2 Co1 N4 C19 . . . . 91(7) no N2 C6 C5 C4 . . . . 9(3) no N2 C6 C7 C8 . . . . 0(2) no N2 C9 C8 C7 . . . . -3(2) no N2 C9 C10 C11 . . . . -10(3) no N2 C9 C10 C101 . . . . 176(2) no N3 Co1 N1 C1 . . . . 141(56) no N3 Co1 N1 C4 . . . . -30(57) no N3 Co1 N2 C6 . . . . -170(1) no N3 Co1 N2 C9 . . . . 5(1) no N3 Co1 N4 C16 . . . . 9(1) no N3 Co1 N4 C19 . . . . -168(2) no N3 C11 C10 C9 . . . . 0(3) no N3 C11 C10 C101 . . . . 174(2) no N3 C11 C12 C13 . . . . -0(3) no N3 C14 C13 C12 . . . . 5(2) no N3 C14 C15 C16 . . . . 6(3) no N4 Co1 N1 C1 . . . . -16(1) no N4 Co1 N1 C4 . . . . 173(1) no N4 Co1 N2 C6 . . . . -69(7) no N4 Co1 N2 C9 . . . . 106(7) no N4 Co1 N3 C11 . . . . 170(1) no N4 Co1 N3 C14 . . . . -3(1) no N4 C16 C15 C14 . . . . 0(3) no N4 C16 C17 C18 . . . . 3(2) no N4 C19 C18 C17 . . . . -5(2) no N4 C19 C20 C1 . . . . -4(3) no N4 C19 C20 C201 . . . . 169(2) no N5 Co2 N6 C26 . . . . -10(1) no N5 Co2 N6 C29 . . . . 174(1) no N5 Co2 N7 C31 . . . . -92(6) no N5 Co2 N7 C34 . . . . 86(6) no N5 Co2 N8 C36 . . . . 179(1) no N5 Co2 N8 C39 . . . . 2(1) no N5 C21 C22 C23 . . . . 4(2) no N5 C21 C40 C39 . . . . -6(3) no N5 C21 C40 C401 . . . . 180(1) no N5 C24 C23 C22 . . . . -2(2) no N5 C24 C25 C26 . . . . -2(3) no N6 Co2 N5 C21 . . . . 180(1) no N6 Co2 N5 C24 . . . . 3(1) no N6 Co2 N7 C31 . . . . 6(1) no N6 Co2 N7 C34 . . . . -176(1) no N6 Co2 N8 C36 . . . . 87(11) no N6 Co2 N8 C39 . . . . -90(11) no N6 C26 C25 C24 . . . . -7(3) no N6 C26 C27 C28 . . . . -4(2) no N6 C29 C28 C27 . . . . 1(2) no N6 C29 C30 C31 . . . . 6(3) no N6 C29 C30 C301 . . . . -176(2) no N7 Co2 N5 C21 . . . . -83(6) no N7 Co2 N5 C24 . . . . 100(6) no N7 Co2 N6 C26 . . . . 175(1) no N7 Co2 N6 C29 . . . . -0(1) no N7 Co2 N8 C36 . . . . -6(1) no N7 Co2 N8 C39 . . . . 176(1) no N7 C31 C30 C29 . . . . 1(3) no N7 C31 C30 C301 . . . . -177(2) no N7 C31 C32 C33 . . . . 3(2) no N7 C34 C33 C32 . . . . 1(3) no N7 C34 C35 C36 . . . . -6(3) no N8 Co2 N5 C21 . . . . 2(1) no N8 Co2 N5 C24 . . . . -175(1) no N8 Co2 N6 C26 . . . . 82(11) no N8 Co2 N6 C29 . . . . -94(11) no N8 Co2 N7 C31 . . . . -176(1) no N8 Co2 N7 C34 . . . . 1(1) no N8 C36 C35 C34 . . . . 0(3) no N8 C36 C37 C38 . . . . -2(2) no N8 C39 C38 C37 . . . . -3(2) no N8 C39 C40 C21 . . . . 10(3) no N8 C39 C40 C401 . . . . -175(1) no C1 N1 C4 C3 . . . . -1(2) no C1 N1 C4 C5 . . . . -174(2) no C1 C2 C3 C4 . . . . -0(2) no C1 C20 C19 C18 . . . . 167(2) no C1 C20 C201 C202 . . . . 91(3) no C1 C20 C201 C206 . . . . -86(2) no C2 C1 N1 C4 . . . . 1(2) no C2 C1 C20 C19 . . . . -174(2) no C2 C1 C20 C201 . . . . 12(3) no C2 C3 C4 C5 . . . . 175(2) no C3 C2 C1 C20 . . . . 175(2) no C3 C4 C5 C6 . . . . -173(2) no C4 N1 C1 C20 . . . . -173(2) no C4 C5 C6 C7 . . . . 179(2) no C5 Pt1 P1 C111 . . . . 14.1(8) no C5 Pt1 P1 C121 . . . . -104.8(7) no C5 Pt1 P1 C131 . . . . 132.2(7) no C5 Pt1 P2 C211 . . . . -8.6(8) no C5 Pt1 P2 C221 . . . . 111.0(7) no C5 Pt1 P2 C231 . . . . -128.1(7) no C5 C6 N2 C9 . . . . 169(2) no C5 C6 C7 C8 . . . . -171(2) no C6 N2 C9 C8 . . . . 3(2) no C6 N2 C9 C10 . . . . -179(2) no C6 C7 C8 C9 . . . . 2(2) no C7 C6 N2 C9 . . . . -2(2) no C7 C8 C9 C10 . . . . 179(2) no C8 C9 C10 C11 . . . . 168(2) no C8 C9 C10 C101 . . . . -6(3) no C9 C10 C11 C12 . . . . -173(2) no C9 C10 C101 C102 . . . . -57(2) no C9 C10 C101 C106 . . . . 118(2) no C10 C11 N3 C14 . . . . -171(2) no C10 C11 C12 C13 . . . . 174(2) no C10 C101 C102 C103 . . . . 175(2) no C10 C101 C106 C105 . . . . -172(2) no C11 N3 C14 C13 . . . . -4(2) no C11 N3 C14 C15 . . . . -178(2) no C11 C10 C101 C102 . . . . 129(2) no C11 C10 C101 C106 . . . . -57(3) no C11 C12 C13 C14 . . . . -3(3) no C12 C11 N3 C14 . . . . 3(2) no C12 C11 C10 C101 . . . . 1(3) no C12 C13 C14 C15 . . . . 179(2) no C13 C14 C15 C16 . . . . -166(2) no C14 C15 C16 C17 . . . . 174(2) no C15 C16 N4 C19 . . . . 168(2) no C15 C16 C17 C18 . . . . -171(2) no C16 N4 C19 C18 . . . . 6(2) no C16 N4 C19 C20 . . . . 178(2) no C16 C17 C18 C19 . . . . 1(2) no C17 C16 N4 C19 . . . . -6(2) no C17 C18 C19 C20 . . . . -177(2) no C18 C19 C20 C201 . . . . -20(3) no C19 C20 C201 C202 . . . . -82(3) no C19 C20 C201 C206 . . . . 101(2) no C20 C201 C202 C203 . . . . 178(2) no C20 C201 C206 C205 . . . . 179(2) no C21 N5 C24 C23 . . . . 4(2) no C21 N5 C24 C25 . . . . -175(2) no C21 C22 C23 C24 . . . . -1(2) no C21 C40 C39 C38 . . . . -180(2) no C21 C40 C401 C402 . . . . -62(2) no C21 C40 C401 C406 . . . . 116(2) no C22 C21 N5 C24 . . . . -5(2) no C22 C21 C40 C39 . . . . 176(2) no C22 C21 C40 C401 . . . . 2(3) no C22 C23 C24 C25 . . . . 177(2) no C23 C22 C21 C40 . . . . -178(2) no C23 C24 C25 C26 . . . . 179(2) no C24 N5 C21 C40 . . . . 177(2) no C24 C25 C26 C27 . . . . -180(1) no C25 Pt2 P3 C311 . . . . -19.5(8) no C25 Pt2 P3 C321 . . . . 100.2(8) no C25 Pt2 P3 C331 . . . . -138.1(7) no C25 Pt2 P4 C411 . . . . 14.7(8) no C25 Pt2 P4 C421 . . . . -106.9(7) no C25 Pt2 P4 C431 . . . . 132.2(7) no C25 C26 N6 C29 . . . . -170(2) no C25 C26 C27 C28 . . . . 171(2) no C26 N6 C29 C28 . . . . -3(2) no C26 N6 C29 C30 . . . . 178(2) no C26 C27 C28 C29 . . . . 1(2) no C27 C26 N6 C29 . . . . 4(2) no C27 C28 C29 C30 . . . . 180(2) no C28 C29 C30 C31 . . . . -173(2) no C28 C29 C30 C301 . . . . 6(3) no C29 C30 C31 C32 . . . . 177(2) no C29 C30 C301 C302 . . . . 73(3) no C29 C30 C301 C306 . . . . -106(2) no C30 C31 N7 C34 . . . . 174(2) no C30 C31 C32 C33 . . . . -173(2) no C30 C301 C302 C303 . . . . -176(2) no C30 C301 C306 C305 . . . . 180(2) no C31 N7 C34 C33 . . . . 0(2) no C31 N7 C34 C35 . . . . -178(2) no C31 C30 C301 C302 . . . . -109(2) no C31 C30 C301 C306 . . . . 72(3) no C31 C32 C33 C34 . . . . -2(3) no C32 C31 N7 C34 . . . . -2(2) no C32 C31 C30 C301 . . . . -2(3) no C32 C33 C34 C35 . . . . 180(2) no C33 C34 C35 C36 . . . . 176(2) no C34 C35 C36 C37 . . . . -174(2) no C35 C36 N8 C39 . . . . -176(2) no C35 C36 C37 C38 . . . . 173(2) no C36 N8 C39 C38 . . . . 2(2) no C36 N8 C39 C40 . . . . 174(2) no C36 C37 C38 C39 . . . . 3(2) no C37 C36 N8 C39 . . . . -1(2) no C37 C38 C39 C40 . . . . -175(2) no C38 C39 C40 C401 . . . . -5(3) no C39 C40 C401 C402 . . . . 123(2) no C39 C40 C401 C406 . . . . -59(2) no C40 C401 C402 C403 . . . . 180(2) no C40 C401 C406 C405 . . . . 178(2) no C101 C102 C103 C104 . . . . -1(3) no C101 C106 C105 C104 . . . . -7(4) no C102 C101 C106 C105 . . . . 3(3) no C102 C103 C104 C105 . . . . -3(4) no C103 C102 C101 C106 . . . . 1(3) no C103 C104 C105 C106 . . . . 7(4) no C111 P1 C121 C122 . . . . -161(2) no C111 P1 C121 C126 . . . . 16(2) no C111 P1 C131 C132 . . . . 103(1) no C111 P1 C131 C136 . . . . -71(2) no C111 C112 C113 C114 . . . . -1(3) no C111 C116 C115 C114 . . . . 1(3) no C112 C111 P1 C121 . . . . 59(2) no C112 C111 P1 C131 . . . . 169(1) no C112 C111 C116 C115 . . . . -3(3) no C112 C113 C114 C115 . . . . -0(3) no C113 C112 C111 C116 . . . . 2(3) no C113 C114 C115 C116 . . . . 0(3) no C116 C111 P1 C121 . . . . -124(2) no C116 C111 P1 C131 . . . . -13(2) no C121 P1 C131 C132 . . . . -149(1) no C121 P1 C131 C136 . . . . 37(2) no C121 C122 C123 C124 . . . . -5(4) no C121 C126 C125 C124 . . . . -3(3) no C122 C121 P1 C131 . . . . 93(2) no C122 C121 C126 C125 . . . . 1(3) no C122 C123 C124 C125 . . . . 3(4) no C123 C122 C121 C126 . . . . 2(3) no C123 C124 C125 C126 . . . . 1(3) no C126 C121 P1 C131 . . . . -90(2) no C131 C132 C133 C134 . . . . -2(3) no C131 C136 C135 C134 . . . . -4(4) no C132 C131 C136 C135 . . . . 2(3) no C132 C133 C134 C135 . . . . -0(4) no C133 C132 C131 C136 . . . . 1(3) no C133 C134 C135 C136 . . . . 3(4) no C201 C202 C203 C204 . . . . 8(4) no C201 C206 C205 C204 . . . . -3(4) no C202 C201 C206 C205 . . . . 1(3) no C202 C203 C204 C205 . . . . -8(4) no C203 C202 C201 C206 . . . . -4(4) no C203 C204 C205 C206 . . . . 6(4) no C211 P2 C221 C222 . . . . 150(1) no C211 P2 C221 C226 . . . . -37(2) no C211 P2 C231 C232 . . . . -88(2) no C211 P2 C231 C236 . . . . 95(2) no C211 C212 C213 C214 . . . . -0(3) no C211 C216 C215 C214 . . . . 2(3) no C212 C211 P2 C221 . . . . -46(2) no C212 C211 P2 C231 . . . . -156(2) no C212 C211 C216 C215 . . . . -4(3) no C212 C213 C214 C215 . . . . -2(4) no C213 C212 C211 C216 . . . . 3(3) no C213 C214 C215 C216 . . . . 0(3) no C216 C211 P2 C221 . . . . 137(1) no C216 C211 P2 C231 . . . . 27(2) no C221 P2 C231 C232 . . . . 163(1) no C221 P2 C231 C236 . . . . -14(2) no C221 C222 C223 C224 . . . . -0(3) no C221 C226 C225 C224 . . . . -0(3) no C222 C221 P2 C231 . . . . -100(2) no C222 C221 C226 C225 . . . . -1(3) no C222 C223 C224 C225 . . . . -2(4) no C223 C222 C221 C226 . . . . 1(3) no C223 C224 C225 C226 . . . . 2(4) no C226 C221 P2 C231 . . . . 73(2) no C231 C232 C233 C234 . . . . 2(4) no C231 C236 C235 C234 . . . . -0(4) no C232 C231 C236 C235 . . . . 5(3) no C232 C233 C234 C235 . . . . 4(4) no C233 C232 C231 C236 . . . . -6(3) no C233 C234 C235 C236 . . . . -5(4) no C301 C302 C303 C304 . . . . -5(4) no C301 C306 C305 C304 . . . . -3(4) no C302 C301 C306 C305 . . . . 1(4) no C302 C303 C304 C305 . . . . 2(4) no C303 C302 C301 C306 . . . . 3(4) no C303 C304 C305 C306 . . . . 1(4) no C311 P3 C321 C322 . . . . 163(2) no C311 P3 C321 C326 . . . . -21(2) no C311 P3 C331 C332 . . . . -94(2) no C311 P3 C331 C336 . . . . 74(2) no C311 C312 C313 C314 . . . . 1(3) no C311 C316 C315 C314 . . . . 3(3) no C312 C311 P3 C321 . . . . -55(2) no C312 C311 P3 C331 . . . . -166(2) no C312 C311 C316 C315 . . . . -2(3) no C312 C313 C314 C315 . . . . -1(3) no C313 C312 C311 C316 . . . . 0(3) no C313 C314 C315 C316 . . . . -1(3) no C316 C311 P3 C321 . . . . 126(2) no C316 C311 P3 C331 . . . . 15(2) no C321 P3 C331 C332 . . . . 158(2) no C321 P3 C331 C336 . . . . -34(2) no C321 C322 C323 C324 . . . . -2(4) no C321 C326 C325 C324 . . . . 4(4) no C322 C321 P3 C331 . . . . -89(2) no C322 C321 C326 C325 . . . . -3(3) no C322 C323 C324 C325 . . . . 3(5) no C323 C322 C321 C326 . . . . 2(3) no C323 C324 C325 C326 . . . . -4(5) no C326 C321 P3 C331 . . . . 87(2) no C331 C332 C333 C334 . . . . -1(4) no C331 C336 C335 C334 . . . . 2(4) no C332 C331 C336 C335 . . . . -2(3) no C332 C333 C334 C335 . . . . 1(4) no C333 C332 C331 C336 . . . . 2(3) no C333 C334 C335 C336 . . . . -1(4) no C401 C402 C403 C404 . . . . 1(3) no C401 C406 C405 C404 . . . . 2(3) no C402 C401 C406 C405 . . . . -4(3) no C402 C403 C404 C405 . . . . -3(3) no C403 C402 C401 C406 . . . . 2(3) no C403 C404 C405 C406 . . . . 1(3) no C411 P4 C421 C422 . . . . -153(1) no C411 P4 C421 C426 . . . . 29(2) no C411 P4 C431 C432 . . . . 90(2) no C411 P4 C431 C436 . . . . -83(2) no C411 C412 C413 C414 . . . . 1(3) no C411 C416 C415 C414 . . . . -4(4) no C412 C411 P4 C421 . . . . 52(2) no C412 C411 P4 C431 . . . . 161(1) no C412 C411 C416 C415 . . . . 2(3) no C412 C413 C414 C415 . . . . -4(3) no C413 C412 C411 C416 . . . . -0(3) no C413 C414 C415 C416 . . . . 5(4) no C416 C411 P4 C421 . . . . -134(2) no C416 C411 P4 C431 . . . . -24(2) no C421 P4 C431 C432 . . . . -162(1) no C421 P4 C431 C436 . . . . 25(2) no C421 C422 C423 C424 . . . . -1(3) no C421 C426 C425 C424 . . . . -0(3) no C422 C421 P4 C431 . . . . 100(1) no C422 C421 C426 C425 . . . . 1(3) no C422 C423 C424 C425 . . . . 2(3) no C423 C422 C421 C426 . . . . -1(3) no C423 C424 C425 C426 . . . . -1(3) no C426 C421 P4 C431 . . . . -77(2) no C431 C432 C433 C434 . . . . 0(3) no C431 C436 C435 C434 . . . . -5(3) no C432 C431 C436 C435 . . . . 2(3) no C432 C433 C434 C435 . . . . -3(3) no C433 C432 C431 C436 . . . . 1(3) no C433 C434 C435 C436 . . . . 6(4) no #------------------------------------------------------------------------------ #============================================================================== data_387da05_16 _database_code_CSD 186869 #============================================================================== _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan for Windows version 1.06 (MSC, 1997-2001)' _computing_structure_solution ? _computing_structure_refinement 'teXsan for Windows version 1.06 (MSC, 1997-2001)' _computing_publication_material 'teXsan for Windows version 1.06 (MSC, 1997-2001)' #------------------------------------------------------------------------------ _cell_length_a 13.333(6) _cell_length_b 29.719(4) _cell_length_c 14.441(7) _cell_angle_alpha 90 _cell_angle_beta 91.14(4) _cell_angle_gamma 90 _cell_volume 5721(3) _cell_formula_units_Z 4 _cell_measurement_temperature 295.2 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 10.3 _cell_measurement_theta_max 13.2 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21 ' _symmetry_Int_Tables_number 4 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x,1/2+y, -z' #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'plate' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.12 _exptl_crystal_density_diffrn 1.579 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 1360.27 _chemical_formula_analytical ? _chemical_formula_sum 'C68.50 H50 Br Cl N4 Ni P2 Pt ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 2708.00 _exptl_absorpt_coefficient_mu 3.612 _exptl_absorpt_correction_type ; \y scans (North,Phillips & Matthews, 1968) ; _exptl_absorpt_correction_T_max 0.652 _exptl_absorpt_correction_T_min 0.497 _exptl_special_details ; The scan width was (0.84+0.35tan\q)\% with an \w scan speed of 8\% per minute (up to 4 scans to achieve I/\s(I) > 15). Stationary background counts were recorded at each end of the scan, and the scan time:background time ratio was 2:1. ; #============================================================================== # EXPERIMENTAL DATA _diffrn_special_details ; ? ; _diffrn_ambient_temperature 295.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Rigaku AFC7R' _diffrn_measurement_method \w _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -1.84 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 3 0 -1 1 2 -3 1 3 -3 _diffrn_reflns_number 10810 _reflns_number_total 10343 _reflns_number_gt 7465 _reflns_threshold_expression I>2.00\s(I) _diffrn_reflns_av_R_equivalents 0.05167 _diffrn_reflns_av_sigmaI/netI 0.083 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.51 _diffrn_reflns_theta_max 25.05 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00872 _diffrn_orient_matrix_UB_12 0.02594 _diffrn_orient_matrix_UB_13 -0.04322 _diffrn_orient_matrix_UB_21 0.02360 _diffrn_orient_matrix_UB_22 0.01917 _diffrn_orient_matrix_UB_23 0.05302 _diffrn_orient_matrix_UB_31 0.07067 _diffrn_orient_matrix_UB_32 -0.00960 _diffrn_orient_matrix_UB_33 -0.01090 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 274 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; H 0 200 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Br 0 4 -0.374 2.456 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N 0 16 0.004 0.003 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; P 0 8 0.090 0.095 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Pt 0 4 -2.352 8.388 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Ni 0 4 0.285 1.113 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Cl 0 4 0.132 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Pt1 0.49224(4) 0.2828 0.77979(4) 0.0325(2) 1.000 . Uani d ? Pt2 -0.22520(4) 0.20551(2) 0.23432(4) 0.0328(2) 1.000 . Uani d ? Br1 0.6391(1) 0.24004(6) 0.8452(1) 0.0509(5) 1.000 . Uani d ? Br2 -0.3696(1) 0.25205(6) 0.1694(1) 0.0493(5) 1.000 . Uani d ? Ni1 0.1944(1) 0.39000(6) 0.6358(1) 0.0342(5) 1.000 . Uani d ? Ni2 0.0675(1) 0.09738(7) 0.3784(1) 0.0344(5) 1.000 . Uani d ? Cl1 0.356(1) 0.4937(4) 0.264(1) 0.271(7) 1.000 . Uani d ? Cl2 0.4988(8) 0.4710(4) 0.143(1) 0.303(8) 1.000 . Uani d ? P1 0.3911(3) 0.2232(1) 0.7872(3) 0.038(1) 1.000 . Uani d ? P2 0.5953(3) 0.3482(1) 0.7670(3) 0.038(1) 1.000 . Uani d ? P3 -0.1194(3) 0.2695(1) 0.2239(3) 0.038(1) 1.000 . Uani d ? P4 -0.3299(3) 0.1459(1) 0.2455(3) 0.037(1) 1.000 . Uani d ? N1 0.2460(8) 0.3793(4) 0.7607(8) 0.038(3) 1.000 . Uiso d ? N2 0.2988(9) 0.3538(4) 0.5859(8) 0.039(3) 1.000 . Uiso d ? N3 0.1474(8) 0.4066(4) 0.5106(8) 0.038(3) 1.000 . Uiso d ? N4 0.0864(8) 0.4252(4) 0.6868(8) 0.035(3) 1.000 . Uiso d ? N5 0.0248(8) 0.1169(4) 0.2519(8) 0.037(3) 1.000 . Uiso d ? N6 -0.0357(8) 0.1364(4) 0.4304(8) 0.028(3) 1.000 . Uiso d ? N7 0.1028(9) 0.0777(4) 0.5025(9) 0.048(3) 1.000 . Uiso d ? N8 0.1779(9) 0.0647(4) 0.3259(9) 0.038(3) 1.000 . Uiso d ? C1 0.217(1) 0.4007(5) 0.846(1) 0.043(4) 1.000 . Uiso d ? C2 0.280(1) 0.3861(5) 0.917(1) 0.044(4) 1.000 . Uiso d ? C3 0.341(1) 0.3520(5) 0.882(1) 0.038(4) 1.000 . Uiso d ? C4 0.324(1) 0.3498(5) 0.784(1) 0.033(3) 1.000 . Uiso d ? C5 0.379(1) 0.3206(5) 0.727(1) 0.039(4) 1.000 . Uiso d ? C6 0.361(1) 0.3249(5) 0.636(1) 0.033(4) 1.000 . Uiso d ? C7 0.417(1) 0.2994(5) 0.571(1) 0.054(5) 1.000 . Uiso d ? C8 0.397(1) 0.3147(6) 0.483(1) 0.054(5) 1.000 . Uiso d ? C9 0.323(1) 0.3504(5) 0.490(1) 0.038(4) 1.000 . Uiso d ? C10 0.281(1) 0.3721(5) 0.415(1) 0.038(4) 1.000 . Uiso d ? C11 0.202(1) 0.4006(5) 0.426(1) 0.051(4) 1.000 . Uiso d ? C12 0.143(1) 0.4226(6) 0.352(1) 0.061(5) 1.000 . Uiso d ? C13 0.062(1) 0.4393(5) 0.390(1) 0.053(4) 1.000 . Uiso d ? C14 0.061(1) 0.4285(5) 0.487(1) 0.051(4) 1.000 . Uiso d ? C15 -0.010(1) 0.4417(5) 0.547(1) 0.041(4) 1.000 . Uiso d ? C16 -0.001(1) 0.4418(6) 0.641(1) 0.053(5) 1.000 . Uiso d ? C17 -0.069(1) 0.4621(5) 0.706(1) 0.048(4) 1.000 . Uiso d ? C18 -0.027(1) 0.4590(6) 0.786(1) 0.057(5) 1.000 . Uiso d ? C19 0.069(1) 0.4366(6) 0.780(1) 0.051(4) 1.000 . Uiso d ? C20 0.137(1) 0.4286(5) 0.851(1) 0.043(4) 1.000 . Uiso d ? C21 0.062(1) 0.1005(5) 0.1692(9) 0.032(3) 1.000 . Uiso d ? C22 0.002(1) 0.1178(5) 0.093(1) 0.039(4) 1.000 . Uiso d ? C23 -0.063(1) 0.1464(5) 0.130(1) 0.042(4) 1.000 . Uiso d ? C24 -0.052(1) 0.1451(5) 0.229(1) 0.033(4) 1.000 . Uiso d ? C25 -0.112(1) 0.1716(5) 0.288(1) 0.030(3) 1.000 . Uiso d ? C26 -0.097(1) 0.1657(5) 0.383(1) 0.041(4) 1.000 . Uiso d ? C27 -0.159(1) 0.1901(5) 0.449(1) 0.044(4) 1.000 . Uiso d ? C28 -0.138(1) 0.1728(5) 0.530(1) 0.044(4) 1.000 . Uiso d ? C29 -0.064(1) 0.1405(5) 0.522(1) 0.041(4) 1.000 . Uiso d ? C30 -0.022(1) 0.1139(5) 0.597(1) 0.044(4) 1.000 . Uiso d ? C31 0.052(1) 0.0869(5) 0.585(1) 0.044(4) 1.000 . Uiso d ? C32 0.100(1) 0.0604(7) 0.656(1) 0.079(6) 1.000 . Uiso d ? C33 0.176(1) 0.0394(6) 0.623(1) 0.065(5) 1.000 . Uiso d ? C34 0.183(1) 0.0521(5) 0.527(1) 0.054(4) 1.000 . Uiso d ? C35 0.255(1) 0.0367(5) 0.469(1) 0.054(4) 1.000 . Uiso d ? C36 0.255(1) 0.0431(6) 0.375(1) 0.053(5) 1.000 . Uiso d ? C37 0.321(1) 0.0238(6) 0.318(1) 0.048(4) 1.000 . Uiso d ? C38 0.290(1) 0.0303(5) 0.229(1) 0.044(4) 1.000 . Uiso d ? C39 0.201(1) 0.0581(5) 0.234(1) 0.037(4) 1.000 . Uiso d ? C40 0.146(1) 0.0735(4) 0.1617(9) 0.030(3) 1.000 . Uiso d ? C41 0.373(2) 0.466(1) 0.153(2) 0.16(1) 1.000 . Uiso d ? C101 0.326(1) 0.3643(5) 0.321(1) 0.043(4) 1.000 . Uiso d ? C102 0.421(1) 0.3691(5) 0.307(1) 0.050(4) 1.000 . Uiso d ? C103 0.467(1) 0.3592(6) 0.221(1) 0.066(5) 1.000 . Uiso d ? C104 0.404(1) 0.3386(7) 0.156(1) 0.077(6) 1.000 . Uiso d ? C105 0.298(2) 0.3341(7) 0.166(2) 0.085(7) 1.000 . Uiso d ? C106 0.265(1) 0.3443(7) 0.252(1) 0.064(5) 1.000 . Uiso d ? C111 0.274(1) 0.2262(5) 0.717(1) 0.039(4) 1.000 . Uiso d ? C112 0.199(1) 0.2560(6) 0.738(1) 0.051(4) 1.000 . Uiso d ? C113 0.109(1) 0.2567(7) 0.690(1) 0.068(5) 1.000 . Uiso d ? C114 0.096(1) 0.2286(6) 0.616(1) 0.053(5) 1.000 . Uiso d ? C115 0.165(1) 0.1984(6) 0.594(1) 0.051(4) 1.000 . Uiso d ? C116 0.255(1) 0.1965(5) 0.642(1) 0.043(4) 1.000 . Uiso d ? C121 0.349(1) 0.2121(6) 0.907(1) 0.043(4) 1.000 . Uiso d ? C122 0.410(1) 0.2219(5) 0.979(1) 0.048(4) 1.000 . Uiso d ? C123 0.381(1) 0.2162(6) 1.069(1) 0.066(5) 1.000 . Uiso d ? C124 0.284(1) 0.1988(6) 1.084(1) 0.061(5) 1.000 . Uiso d ? C125 0.220(1) 0.1913(6) 1.014(1) 0.065(5) 1.000 . Uiso d ? C126 0.252(1) 0.1960(5) 0.926(1) 0.051(5) 1.000 . Uiso d ? C131 0.450(1) 0.1739(5) 0.747(1) 0.035(4) 1.000 . Uiso d ? C132 0.523(1) 0.1773(5) 0.683(1) 0.050(4) 1.000 . Uiso d ? C133 0.564(1) 0.1379(7) 0.640(1) 0.072(6) 1.000 . Uiso d ? C134 0.522(1) 0.0963(6) 0.655(1) 0.065(5) 1.000 . Uiso d ? C135 0.453(1) 0.0939(6) 0.717(1) 0.069(5) 1.000 . Uiso d ? C136 0.414(1) 0.1313(7) 0.764(1) 0.071(6) 1.000 . Uiso d ? C201 0.126(1) 0.4508(5) 0.944(1) 0.049(4) 1.000 . Uiso d ? C202 0.162(1) 0.4947(6) 0.955(1) 0.070(5) 1.000 . Uiso d ? C203 0.154(2) 0.5188(7) 1.043(2) 0.089(7) 1.000 . Uiso d ? C204 0.111(2) 0.4939(8) 1.113(2) 0.090(7) 1.000 . Uiso d ? C205 0.066(2) 0.4515(8) 1.103(2) 0.100(8) 1.000 . Uiso d ? C206 0.074(1) 0.4306(6) 1.016(1) 0.071(5) 1.000 . Uiso d ? C211 0.545(1) 0.3962(5) 0.697(1) 0.044(4) 1.000 . Uiso d ? C212 0.476(1) 0.4248(6) 0.736(1) 0.057(5) 1.000 . Uiso d ? C213 0.417(1) 0.4580(7) 0.691(1) 0.068(6) 1.000 . Uiso d ? C214 0.450(1) 0.4599(7) 0.587(1) 0.067(5) 1.000 . Uiso d ? C215 0.516(1) 0.4314(6) 0.552(1) 0.068(5) 1.000 . Uiso d ? C216 0.568(1) 0.4003(5) 0.604(1) 0.044(4) 1.000 . Uiso d ? C221 0.638(1) 0.3740(5) 0.875(1) 0.040(4) 1.000 . Uiso d ? C222 0.634(1) 0.3510(5) 0.957(1) 0.042(4) 1.000 . Uiso d ? C223 0.669(1) 0.3708(6) 1.037(1) 0.068(6) 1.000 . Uiso d ? C224 0.704(1) 0.4161(6) 1.037(1) 0.069(5) 1.000 . Uiso d ? C225 0.711(1) 0.4382(6) 0.955(1) 0.069(5) 1.000 . Uiso d ? C226 0.672(1) 0.4174(6) 0.877(1) 0.056(5) 1.000 . Uiso d ? C231 0.710(1) 0.3350(5) 0.706(1) 0.040(4) 1.000 . Uiso d ? C232 0.708(1) 0.3046(7) 0.634(1) 0.076(6) 1.000 . Uiso d ? C233 0.797(2) 0.2960(7) 0.581(1) 0.084(6) 1.000 . Uiso d ? C234 0.882(1) 0.3140(7) 0.607(1) 0.073(6) 1.000 . Uiso d ? C235 0.888(1) 0.3392(6) 0.683(1) 0.066(5) 1.000 . Uiso d ? C236 0.800(1) 0.3542(6) 0.731(1) 0.058(5) 1.000 . Uiso d ? C301 -0.068(1) 0.1223(6) 0.691(1) 0.051(4) 1.000 . Uiso d ? C302 -0.162(1) 0.1068(6) 0.709(1) 0.067(5) 1.000 . Uiso d ? C303 -0.206(2) 0.1187(8) 0.794(2) 0.097(7) 1.000 . Uiso d ? C304 -0.147(2) 0.1402(7) 0.856(1) 0.078(6) 1.000 . Uiso d ? C305 -0.056(1) 0.1550(6) 0.847(1) 0.069(5) 1.000 . Uiso d ? C306 -0.011(2) 0.1482(8) 0.756(2) 0.088(7) 1.000 . Uiso d ? C311 -0.006(1) 0.2675(5) 0.293(1) 0.038(4) 1.000 . Uiso d ? C312 0.069(1) 0.2377(5) 0.269(1) 0.047(4) 1.000 . Uiso d ? C313 0.157(1) 0.2339(5) 0.321(1) 0.048(4) 1.000 . Uiso d ? C314 0.172(1) 0.2611(6) 0.396(1) 0.064(5) 1.000 . Uiso d ? C315 0.100(1) 0.2914(6) 0.421(1) 0.051(4) 1.000 . Uiso d ? C316 0.009(1) 0.2944(5) 0.372(1) 0.045(4) 1.000 . Uiso d ? C321 -0.074(1) 0.2801(6) 0.106(1) 0.040(4) 1.000 . Uiso d ? C322 -0.137(1) 0.2728(5) 0.031(1) 0.058(5) 1.000 . Uiso d ? C323 -0.111(1) 0.2813(8) -0.060(1) 0.088(6) 1.000 . Uiso d ? C324 -0.016(1) 0.2983(7) -0.075(1) 0.074(6) 1.000 . Uiso d ? C325 0.048(1) 0.3061(6) -0.001(1) 0.068(5) 1.000 . Uiso d ? C326 0.019(1) 0.2963(6) 0.094(1) 0.057(5) 1.000 . Uiso d ? C331 -0.174(1) 0.3239(5) 0.265(1) 0.041(4) 1.000 . Uiso d ? C332 -0.249(1) 0.3235(7) 0.328(1) 0.074(6) 1.000 . Uiso d ? C333 -0.281(1) 0.3621(7) 0.372(1) 0.077(6) 1.000 . Uiso d ? C334 -0.246(2) 0.4016(7) 0.334(1) 0.079(6) 1.000 . Uiso d ? C335 -0.175(1) 0.4019(6) 0.267(1) 0.066(5) 1.000 . Uiso d ? C336 -0.138(1) 0.3633(5) 0.233(1) 0.050(4) 1.000 . Uiso d ? C401 0.178(1) 0.0615(4) 0.0627(9) 0.032(3) 1.000 . Uiso d ? C402 0.115(1) 0.0366(5) 0.005(1) 0.042(4) 1.000 . Uiso d ? C403 0.149(1) 0.0238(5) -0.085(1) 0.053(4) 1.000 . Uiso d ? C404 0.242(1) 0.0373(6) -0.106(1) 0.064(5) 1.000 . Uiso d ? C405 0.305(1) 0.0632(6) -0.052(1) 0.062(5) 1.000 . Uiso d ? C406 0.273(1) 0.0752(5) 0.034(1) 0.050(4) 1.000 . Uiso d ? C411 -0.281(1) 0.0991(5) 0.315(1) 0.035(4) 1.000 . Uiso d ? C412 -0.213(1) 0.0693(6) 0.273(1) 0.055(5) 1.000 . Uiso d ? C413 -0.173(1) 0.0367(5) 0.336(1) 0.048(4) 1.000 . Uiso d ? C414 -0.201(1) 0.0316(7) 0.420(1) 0.067(5) 1.000 . Uiso d ? C415 -0.274(1) 0.0582(6) 0.460(1) 0.059(5) 1.000 . Uiso d ? C416 -0.315(1) 0.0930(5) 0.407(1) 0.050(4) 1.000 . Uiso d ? C421 -0.367(1) 0.1192(5) 0.135(1) 0.050(4) 1.000 . Uiso d ? C422 -0.365(1) 0.1461(6) 0.056(1) 0.053(5) 1.000 . Uiso d ? C423 -0.398(1) 0.1261(6) -0.031(1) 0.058(5) 1.000 . Uiso d ? C424 -0.425(1) 0.0826(6) -0.036(1) 0.058(5) 1.000 . Uiso d ? C425 -0.421(1) 0.0564(6) 0.045(1) 0.066(5) 1.000 . Uiso d ? C426 -0.393(1) 0.0734(6) 0.135(1) 0.049(5) 1.000 . Uiso d ? C431 -0.448(1) 0.1592(5) 0.300(1) 0.040(4) 1.000 . Uiso d ? C432 -0.451(1) 0.1896(6) 0.375(1) 0.064(5) 1.000 . Uiso d ? C433 -0.538(1) 0.1971(6) 0.421(1) 0.065(5) 1.000 . Uiso d ? C434 -0.620(1) 0.1732(6) 0.395(1) 0.060(5) 1.000 . Uiso d ? C435 -0.620(1) 0.1454(6) 0.330(1) 0.063(5) 1.000 . Uiso d ? C436 -0.537(1) 0.1387(6) 0.279(1) 0.057(5) 1.000 . Uiso d ? H2 0.2819 0.3974 0.9781 0.052 1.000 . Uiso c ? H3 0.3865 0.3336 0.9169 0.046 1.000 . Uiso c ? H7 0.4606 0.2753 0.5856 0.064 1.000 . Uiso c ? H8 0.4255 0.3036 0.4280 0.066 1.000 . Uiso c ? H12 0.1604 0.4247 0.2891 0.074 1.000 . Uiso c ? H13 0.0115 0.4559 0.3573 0.064 1.000 . Uiso c ? H15 -0.0719 0.4516 0.5205 0.050 1.000 . Uiso c ? H17 -0.1331 0.4750 0.6924 0.058 1.000 . Uiso c ? H18 -0.0550 0.4700 0.8415 0.068 1.000 . Uiso c ? H22 0.0083 0.1104 0.0293 0.047 1.000 . Uiso c ? H23 -0.1094 0.1648 0.0958 0.051 1.000 . Uiso c ? H27 -0.2052 0.2136 0.4357 0.054 1.000 . Uiso c ? H28 -0.1680 0.1811 0.5867 0.052 1.000 . Uiso c ? H32 0.0780 0.0586 0.7184 0.096 1.000 . Uiso c ? H33 0.2195 0.0195 0.6560 0.078 1.000 . Uiso c ? H35 0.3089 0.0204 0.4967 0.064 1.000 . Uiso c ? H37 0.3794 0.0080 0.3377 0.058 1.000 . Uiso c ? H38 0.3203 0.0189 0.1752 0.053 1.000 . Uiso c ? H41a 0.3519 0.4357 0.1539 0.187 1.000 . Uiso c ? H41b 0.3379 0.4816 0.1041 0.187 1.000 . Uiso c ? H102 0.4631 0.3798 0.3564 0.060 1.000 . Uiso c ? H103 0.5352 0.3662 0.2100 0.079 1.000 . Uiso c ? H104 0.4333 0.3266 0.1012 0.093 1.000 . Uiso c ? H105 0.2541 0.3272 0.1192 0.105 1.000 . Uiso c ? H106 0.1969 0.3370 0.2671 0.077 1.000 . Uiso c ? H112 0.2092 0.2767 0.7877 0.062 1.000 . Uiso c ? H113 0.0571 0.2764 0.7086 0.081 1.000 . Uiso c ? H114 0.0366 0.2307 0.5799 0.064 1.000 . Uiso c ? H115 0.1524 0.1781 0.5440 0.062 1.000 . Uiso c ? H116 0.3042 0.1751 0.6249 0.051 1.000 . Uiso c ? H122 0.4750 0.2336 0.9681 0.057 1.000 . Uiso c ? H123 0.4253 0.2231 1.1195 0.079 1.000 . Uiso c ? H124 0.2633 0.1927 1.1450 0.074 1.000 . Uiso c ? H125 0.1530 0.1824 1.0255 0.078 1.000 . Uiso c ? H126 0.2078 0.1884 0.8756 0.061 1.000 . Uiso c ? H132 0.5473 0.2063 0.6662 0.059 1.000 . Uiso c ? H133 0.6206 0.1406 0.6014 0.087 1.000 . Uiso c ? H134 0.5421 0.0706 0.6206 0.078 1.000 . Uiso c ? H135 0.4286 0.0649 0.7328 0.082 1.000 . Uiso c ? H136 0.3619 0.1270 0.8075 0.084 1.000 . Uiso c ? H202 0.1920 0.5094 0.9041 0.084 1.000 . Uiso c ? H203 0.1771 0.5488 1.0516 0.107 1.000 . Uiso c ? H204 0.1106 0.5068 1.1736 0.108 1.000 . Uiso c ? H205 0.0327 0.4373 1.1531 0.120 1.000 . Uiso c ? H206 0.0432 0.4021 1.0055 0.086 1.000 . Uiso c ? H212 0.4663 0.4216 0.8004 0.068 1.000 . Uiso c ? H213 0.3672 0.4760 0.7193 0.081 1.000 . Uiso c ? H214 0.4213 0.4822 0.5477 0.082 1.000 . Uiso c ? H215 0.5283 0.4326 0.4873 0.081 1.000 . Uiso c ? H216 0.6176 0.3819 0.5768 0.053 1.000 . Uiso c ? H222 0.6054 0.3216 0.9583 0.051 1.000 . Uiso c ? H223 0.6711 0.3540 1.0932 0.081 1.000 . Uiso c ? H224 0.7223 0.4305 1.0930 0.083 1.000 . Uiso c ? H225 0.7418 0.4670 0.9515 0.083 1.000 . Uiso c ? H226 0.6677 0.4343 0.8207 0.068 1.000 . Uiso c ? H232 0.6476 0.2892 0.6181 0.091 1.000 . Uiso c ? H233 0.7940 0.2771 0.5283 0.100 1.000 . Uiso c ? H234 0.9394 0.3093 0.5714 0.088 1.000 . Uiso c ? H235 0.9522 0.3474 0.7070 0.079 1.000 . Uiso c ? H236 0.8042 0.3768 0.7774 0.070 1.000 . Uiso c ? H302 -0.1970 0.0886 0.6649 0.080 1.000 . Uiso c ? H303 -0.2742 0.1119 0.8064 0.117 1.000 . Uiso c ? H304 -0.1752 0.1448 0.9154 0.093 1.000 . Uiso c ? H305 -0.0213 0.1697 0.8965 0.083 1.000 . Uiso c ? H306 0.0522 0.1604 0.7413 0.106 1.000 . Uiso c ? H312 0.0594 0.2193 0.2157 0.056 1.000 . Uiso c ? H313 0.2059 0.2125 0.3040 0.058 1.000 . Uiso c ? H314 0.2332 0.2590 0.4318 0.075 1.000 . Uiso c ? H315 0.1117 0.3105 0.4730 0.062 1.000 . Uiso c ? H316 -0.0414 0.3144 0.3914 0.054 1.000 . Uiso c ? H322 -0.2025 0.2614 0.0417 0.069 1.000 . Uiso c ? H323 -0.1560 0.2754 -0.1106 0.105 1.000 . Uiso c ? H324 0.0045 0.3045 -0.1360 0.089 1.000 . Uiso c ? H325 0.1132 0.3180 -0.0121 0.082 1.000 . Uiso c ? H326 0.0633 0.3012 0.1449 0.068 1.000 . Uiso c ? H332 -0.2805 0.2959 0.3424 0.089 1.000 . Uiso c ? H333 -0.3230 0.3618 0.4247 0.092 1.000 . Uiso c ? H334 -0.2722 0.4295 0.3543 0.094 1.000 . Uiso c ? H335 -0.1507 0.4299 0.2445 0.079 1.000 . Uiso c ? H336 -0.0888 0.3639 0.1862 0.061 1.000 . Uiso c ? H402 0.0504 0.0281 0.0253 0.051 1.000 . Uiso c ? H403 0.1081 0.0068 -0.1269 0.064 1.000 . Uiso c ? H404 0.2661 0.0282 -0.1649 0.077 1.000 . Uiso c ? H405 0.3688 0.0724 -0.0730 0.074 1.000 . Uiso c ? H406 0.3149 0.0926 0.0743 0.060 1.000 . Uiso c ? H412 -0.1961 0.0708 0.2094 0.066 1.000 . Uiso c ? H413 -0.1217 0.0173 0.3144 0.058 1.000 . Uiso c ? H414 -0.1695 0.0088 0.4567 0.081 1.000 . Uiso c ? H415 -0.2959 0.0526 0.5212 0.070 1.000 . Uiso c ? H416 -0.3645 0.1124 0.4316 0.061 1.000 . Uiso c ? H422 -0.3431 0.1764 0.0595 0.064 1.000 . Uiso c ? H423 -0.4005 0.1441 -0.0853 0.069 1.000 . Uiso c ? H424 -0.4470 0.0698 -0.0929 0.069 1.000 . Uiso c ? H425 -0.4383 0.0253 0.0398 0.079 1.000 . Uiso c ? H426 -0.3929 0.0555 0.1893 0.058 1.000 . Uiso c ? H432 -0.3915 0.2051 0.3931 0.076 1.000 . Uiso c ? H433 -0.5412 0.2185 0.4700 0.079 1.000 . Uiso c ? H434 -0.6802 0.1776 0.4281 0.071 1.000 . Uiso c ? H435 -0.6792 0.1288 0.3158 0.075 1.000 . Uiso c ? H436 -0.5406 0.1193 0.2268 0.068 1.000 . Uiso c ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt1 0.0322(3) 0.0316(3) 0.0334(3) 0.0030(3) -0.0036(2) 0.0014(3) Pt2 0.0319(3) 0.0341(3) 0.0324(3) 0.0044(3) -0.0020(3) 0.0005(3) Br1 0.0414(9) 0.045(1) 0.066(1) 0.0077(8) -0.0108(9) 0.0080(9) Br2 0.0384(9) 0.047(1) 0.062(1) 0.0078(8) -0.0104(9) 0.0080(9) Ni1 0.035(1) 0.034(1) 0.034(1) 0.0019(9) -0.0025(9) -0.0013(9) Ni2 0.034(1) 0.040(1) 0.029(1) 0.0038(9) -0.0036(9) 0.0006(9) Cl1 0.25(1) 0.174(9) 0.39(2) -0.066(9) -0.04(1) -0.05(1) Cl2 0.20(1) 0.22(1) 0.50(2) 0.060(9) 0.14(1) 0.19(1) P1 0.032(2) 0.043(2) 0.039(2) 0.002(2) -0.002(2) 0.004(2) P2 0.047(2) 0.028(2) 0.039(2) 0.001(2) -0.001(2) -0.001(2) P3 0.035(2) 0.039(2) 0.038(2) -0.001(2) 0.001(2) -0.001(2) P4 0.039(2) 0.036(2) 0.035(2) 0.007(2) 0.002(2) -0.004(2) #============================================================================== # REFINEMENT DATA _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack 0.0055(1) _refine_ls_number_reflns 7465 _refine_ls_number_parameters 688 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.1053 _refine_ls_R_factor_gt 0.0640 _refine_ls_wR_factor_all 0.0700 _refine_ls_wR_factor_ref 0.0680 _refine_ls_goodness_of_fit_all 2.499 _refine_ls_goodness_of_fit_ref 2.880 _refine_ls_shift/su_max 0.0200 _refine_ls_shift/su_mean 0.0008 _refine_diff_density_min -1.26 _refine_diff_density_max 4.11 #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 Br1 2.504(3) . . ? Pt1 P1 2.232(7) . . ? Pt1 P2 2.389(7) . . ? Pt1 C5 2.02(2) . . ? Pt2 Br2 2.535(3) . . ? Pt2 P3 2.375(7) . . ? Pt2 P4 2.264(7) . . ? Pt2 C25 1.97(2) . . ? Ni1 N1 1.94(2) . . ? Ni1 N2 1.91(2) . . ? Ni1 N3 1.96(2) . . ? Ni1 N4 1.94(2) . . ? Ni2 N5 1.99(2) . . ? Ni2 N6 1.96(2) . . ? Ni2 N7 1.93(2) . . ? Ni2 N8 1.93(2) . . ? Cl1 C41 1.81(6) . . ? Cl2 C41 1.70(5) . . ? P1 C111 1.85(2) . . ? P1 C121 1.86(2) . . ? P1 C131 1.76(2) . . ? P2 C211 1.86(3) . . ? P2 C221 1.82(3) . . ? P2 C231 1.82(3) . . ? P3 C311 1.79(2) . . ? P3 C321 1.85(2) . . ? P3 C331 1.87(3) . . ? P4 C411 1.83(2) . . ? P4 C421 1.84(3) . . ? P4 C431 1.82(3) . . ? N1 C1 1.44(3) . . ? N1 C4 1.39(3) . . ? N2 C6 1.39(3) . . ? N2 C9 1.44(3) . . ? N3 C11 1.44(3) . . ? N3 C14 1.36(3) . . ? N4 C16 1.42(3) . . ? N4 C19 1.41(3) . . ? N5 C21 1.39(3) . . ? N5 C24 1.36(3) . . ? N6 C26 1.36(3) . . ? N6 C29 1.38(3) . . ? N7 C31 1.41(3) . . ? N7 C34 1.35(3) . . ? N8 C36 1.40(3) . . ? N8 C39 1.39(3) . . ? C1 C2 1.38(3) . . ? C1 C20 1.36(3) . . ? C2 C3 1.40(3) . . ? C2 H2 0.95 . . no C3 C4 1.43(3) . . ? C3 H3 0.95 . . no C4 C5 1.41(3) . . ? C5 C6 1.34(3) . . ? C6 C7 1.43(3) . . ? C7 C8 1.36(4) . . ? C7 H7 0.95 . . no C8 C9 1.45(3) . . ? C8 H8 0.95 . . no C9 C10 1.37(3) . . ? C10 C11 1.36(3) . . ? C10 C101 1.52(3) . . ? C11 C12 1.47(4) . . ? C12 C13 1.31(4) . . ? C12 H12 0.95 . . no C13 C14 1.44(4) . . ? C13 H13 0.95 . . no C14 C15 1.35(3) . . ? C15 C16 1.36(4) . . ? C15 H15 0.95 . . no C16 C17 1.46(4) . . ? C17 C18 1.27(3) . . ? C17 H17 0.95 . . no C18 C19 1.44(4) . . ? C18 H18 0.95 . . no C19 C20 1.38(4) . . ? C20 C201 1.50(4) . . ? C21 C22 1.44(3) . . ? C21 C40 1.39(3) . . ? C22 C23 1.34(3) . . ? C22 H22 0.95 . . no C23 C24 1.45(3) . . ? C23 H23 0.95 . . no C24 C25 1.42(3) . . ? C25 C26 1.39(3) . . ? C26 C27 1.47(3) . . ? C27 C28 1.31(3) . . ? C27 H27 0.95 . . no C28 C29 1.38(3) . . ? C28 H28 0.95 . . no C29 C30 1.45(3) . . ? C30 C31 1.29(3) . . ? C30 C301 1.52(4) . . ? C31 C32 1.42(4) . . ? C32 C33 1.29(4) . . ? C32 H32 0.95 . . no C33 C34 1.45(4) . . ? C33 H33 0.95 . . no C34 C35 1.36(4) . . ? C35 C36 1.38(4) . . ? C35 H35 0.95 . . no C36 C37 1.33(4) . . ? C37 C38 1.36(3) . . ? C37 H37 0.95 . . no C38 C39 1.45(3) . . ? C38 H38 0.95 . . no C39 C40 1.34(3) . . ? C40 C401 1.54(3) . . ? C41 H41a 0.95 . . no C41 H41b 0.95 . . no C101 C102 1.30(3) . . ? C101 C106 1.41(4) . . ? C102 C103 1.42(4) . . ? C102 H102 0.95 . . no C103 C104 1.40(4) . . ? C103 H103 0.95 . . no C104 C105 1.44(4) . . ? C104 H104 0.95 . . no C105 C106 1.36(4) . . ? C105 H105 0.91 . . no C106 H106 0.96 . . no C111 C112 1.38(3) . . ? C111 C116 1.42(3) . . ? C112 C113 1.36(4) . . ? C112 H112 0.95 . . no C113 C114 1.37(4) . . ? C113 H113 0.95 . . no C114 C115 1.33(4) . . ? C114 H114 0.95 . . no C115 C116 1.37(3) . . ? C115 H115 0.95 . . no C116 H116 0.95 . . no C121 C122 1.34(3) . . ? C121 C126 1.42(3) . . ? C122 C123 1.37(4) . . ? C122 H122 0.95 . . no C123 C124 1.42(4) . . ? C123 H123 0.95 . . no C124 C125 1.32(4) . . ? C124 H124 0.95 . . no C125 C126 1.36(4) . . ? C125 H125 0.95 . . no C126 H126 0.95 . . no C131 C132 1.36(3) . . ? C131 C136 1.38(4) . . ? C132 C133 1.44(4) . . ? C132 H132 0.95 . . no C133 C134 1.37(4) . . ? C133 H133 0.95 . . no C134 C135 1.31(4) . . ? C134 H134 0.95 . . no C135 C136 1.41(4) . . ? C135 H135 0.95 . . no C136 H136 0.95 . . no C201 C202 1.40(4) . . ? C201 C206 1.40(4) . . ? C202 C203 1.46(4) . . ? C202 H202 0.95 . . no C203 C204 1.39(5) . . ? C203 H203 0.95 . . no C204 C205 1.40(5) . . ? C204 H204 0.95 . . no C205 C206 1.42(4) . . ? C205 H205 0.95 . . no C206 H206 0.95 . . no C211 C212 1.38(4) . . ? C211 C216 1.40(4) . . ? C212 C213 1.40(4) . . ? C212 H212 0.95 . . no C213 C214 1.58(4) . . ? C213 H213 0.95 . . no C214 C215 1.33(4) . . ? C214 H214 0.95 . . no C215 C216 1.37(4) . . ? C215 H215 0.95 . . no C216 H216 0.95 . . no C221 C222 1.37(3) . . ? C221 C226 1.37(4) . . ? C222 C223 1.38(4) . . ? C222 H222 0.95 . . no C223 C224 1.42(4) . . ? C223 H223 0.95 . . no C224 C225 1.36(4) . . ? C224 H224 0.95 . . no C225 C226 1.38(4) . . ? C225 H225 0.95 . . no C226 H226 0.95 . . no C231 C232 1.39(4) . . ? C231 C236 1.37(4) . . ? C232 C233 1.45(4) . . ? C232 H232 0.95 . . no C233 C234 1.29(4) . . ? C233 H233 0.95 . . no C234 C235 1.33(4) . . ? C234 H234 0.95 . . no C235 C236 1.44(4) . . ? C235 H235 0.95 . . no C236 H236 0.95 . . no C301 C302 1.36(4) . . ? C301 C306 1.41(4) . . ? C302 C303 1.42(4) . . ? C302 H302 0.95 . . no C303 C304 1.35(4) . . ? C303 H303 0.95 . . no C304 C305 1.29(4) . . ? C304 H304 0.95 . . no C305 C306 1.48(4) . . ? C305 H305 0.95 . . no C306 H306 0.95 . . no C311 C312 1.38(3) . . ? C311 C316 1.40(3) . . ? C312 C313 1.38(3) . . ? C312 H312 0.95 . . no C313 C314 1.37(4) . . ? C313 H313 0.95 . . no C314 C315 1.37(4) . . ? C314 H314 0.95 . . no C315 C316 1.39(3) . . ? C315 H315 0.95 . . no C316 H316 0.95 . . no C321 C322 1.37(3) . . ? C321 C326 1.35(3) . . ? C322 C323 1.39(4) . . ? C322 H322 0.95 . . no C323 C324 1.38(4) . . ? C323 H323 0.95 . . no C324 C325 1.37(4) . . ? C324 H324 0.95 . . no C325 C326 1.46(4) . . ? C325 H325 0.95 . . no C326 H326 0.95 . . no C331 C332 1.37(4) . . ? C331 C336 1.35(3) . . ? C332 C333 1.38(4) . . ? C332 H332 0.95 . . no C333 C334 1.38(4) . . ? C333 H333 0.95 . . no C334 C335 1.37(4) . . ? C334 H334 0.95 . . no C335 C336 1.34(4) . . ? C335 H335 0.95 . . no C336 H336 0.95 . . no C401 C402 1.38(3) . . ? C401 C406 1.40(3) . . ? C402 C403 1.44(3) . . ? C402 H402 0.95 . . no C403 C404 1.34(4) . . ? C403 H403 0.95 . . no C404 C405 1.38(4) . . ? C404 H404 0.95 . . no C405 C406 1.37(4) . . ? C405 H405 0.95 . . no C406 H406 0.95 . . no C411 C412 1.41(4) . . ? C411 C416 1.42(3) . . ? C412 C413 1.43(4) . . ? C412 H412 0.95 . . no C413 C414 1.28(4) . . ? C413 H413 0.95 . . no C414 C415 1.39(4) . . ? C414 H414 0.95 . . no C415 C416 1.39(4) . . ? C415 H415 0.95 . . no C416 H416 0.95 . . no C421 C422 1.39(4) . . ? C421 C426 1.41(4) . . ? C422 C423 1.45(4) . . ? C422 H422 0.95 . . no C423 C424 1.34(4) . . ? C423 H423 0.95 . . no C424 C425 1.40(4) . . ? C424 H424 0.95 . . no C425 C426 1.43(4) . . ? C425 H425 0.95 . . no C426 H426 0.95 . . no C431 C432 1.40(4) . . ? C431 C436 1.36(4) . . ? C432 C433 1.38(4) . . ? C432 H432 0.95 . . no C433 C434 1.35(4) . . ? C433 H433 0.95 . . no C434 C435 1.25(4) . . ? C434 H434 0.95 . . no C435 C436 1.36(4) . . ? C435 H435 0.95 . . no C436 H436 0.95 . . no #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Br1 Pt1 P1 92.7(2) . . . ? Br1 Pt1 P2 89.7(2) . . . ? Br1 Pt1 C5 176.6(7) . . . ? P1 Pt1 P2 177.4(2) . . . ? P1 Pt1 C5 90.7(7) . . . ? P2 Pt1 C5 86.9(7) . . . ? Br2 Pt2 P3 89.3(2) . . . ? Br2 Pt2 P4 89.3(2) . . . ? Br2 Pt2 C25 177.5(7) . . . ? P3 Pt2 P4 178.3(2) . . . ? P3 Pt2 C25 89.0(7) . . . ? P4 Pt2 C25 92.4(7) . . . ? N1 Ni1 N2 90.7(8) . . . ? N1 Ni1 N3 174.6(8) . . . ? N1 Ni1 N4 89.2(8) . . . ? N2 Ni1 N3 90.9(8) . . . ? N2 Ni1 N4 178.4(9) . . . ? N3 Ni1 N4 89.3(8) . . . ? N5 Ni2 N6 89.4(8) . . . ? N5 Ni2 N7 177.4(9) . . . ? N5 Ni2 N8 89.6(8) . . . ? N6 Ni2 N7 89.1(8) . . . ? N6 Ni2 N8 173.8(8) . . . ? N7 Ni2 N8 92.2(9) . . . ? Pt1 P1 C111 116.1(8) . . . ? Pt1 P1 C121 112.2(9) . . . ? Pt1 P1 C131 111.7(8) . . . ? C111 P1 C121 105(1) . . . ? C111 P1 C131 104(1) . . . ? C121 P1 C131 108(1) . . . ? Pt1 P2 C211 117.8(9) . . . ? Pt1 P2 C221 116.6(9) . . . ? Pt1 P2 C231 110.7(9) . . . ? C211 P2 C221 104(1) . . . ? C211 P2 C231 102(1) . . . ? C221 P2 C231 104(1) . . . ? Pt2 P3 C311 115.6(8) . . . ? Pt2 P3 C321 113.5(9) . . . ? Pt2 P3 C331 115.9(8) . . . ? C311 P3 C321 104(1) . . . ? C311 P3 C331 100(1) . . . ? C321 P3 C331 106(1) . . . ? Pt2 P4 C411 114.9(8) . . . ? Pt2 P4 C421 115.4(9) . . . ? Pt2 P4 C431 113.7(9) . . . ? C411 P4 C421 104(1) . . . ? C411 P4 C431 103(1) . . . ? C421 P4 C431 105(1) . . . ? Ni1 N1 C1 129(2) . . . ? Ni1 N1 C4 125(2) . . . ? C1 N1 C4 106(2) . . . ? Ni1 N2 C6 126(2) . . . ? Ni1 N2 C9 126(2) . . . ? C6 N2 C9 108(2) . . . ? Ni1 N3 C11 126(2) . . . ? Ni1 N3 C14 127(2) . . . ? C11 N3 C14 107(2) . . . ? Ni1 N4 C16 128(2) . . . ? Ni1 N4 C19 129(2) . . . ? C16 N4 C19 102(2) . . . ? Ni2 N5 C21 126(2) . . . ? Ni2 N5 C24 127(2) . . . ? C21 N5 C24 107(2) . . . ? Ni2 N6 C26 127(2) . . . ? Ni2 N6 C29 129(2) . . . ? C26 N6 C29 104(2) . . . ? Ni2 N7 C31 128(2) . . . ? Ni2 N7 C34 126(2) . . . ? C31 N7 C34 106(2) . . . ? Ni2 N8 C36 126(2) . . . ? Ni2 N8 C39 129(2) . . . ? C36 N8 C39 104(2) . . . ? N1 C1 C2 109(2) . . . ? N1 C1 C20 123(2) . . . ? C2 C1 C20 128(3) . . . ? C1 C2 C3 108(2) . . . ? C1 C2 H2 125.8 . . . no C3 C2 H2 126.1 . . . no C2 C3 C4 108(2) . . . ? C2 C3 H3 126.2 . . . no C4 C3 H3 126.3 . . . no N1 C4 C3 108(2) . . . ? N1 C4 C5 130(2) . . . ? C3 C4 C5 122(2) . . . ? Pt1 C5 C4 121(2) . . . ? Pt1 C5 C6 123(2) . . . ? C4 C5 C6 115(2) . . . ? N2 C6 C5 132(2) . . . ? N2 C6 C7 107(2) . . . ? C5 C6 C7 121(2) . . . ? C6 C7 C8 110(3) . . . ? C6 C7 H7 125.1 . . . no C8 C7 H7 125.0 . . . no C7 C8 C9 108(3) . . . ? C7 C8 H8 126.0 . . . no C9 C8 H8 126.3 . . . no N2 C9 C8 106(2) . . . ? N2 C9 C10 129(2) . . . ? C8 C9 C10 124(2) . . . ? C9 C10 C11 121(3) . . . ? C9 C10 C101 118(2) . . . ? C11 C10 C101 121(2) . . . ? N3 C11 C10 125(3) . . . ? N3 C11 C12 107(2) . . . ? C10 C11 C12 127(3) . . . ? C11 C12 C13 108(3) . . . ? C11 C12 H12 126.2 . . . no C13 C12 H12 126.0 . . . no C12 C13 C14 110(3) . . . ? C12 C13 H13 125.2 . . . no C14 C13 H13 125.3 . . . no N3 C14 C13 109(2) . . . ? N3 C14 C15 125(3) . . . ? C13 C14 C15 125(3) . . . ? C14 C15 C16 126(3) . . . ? C14 C15 H15 117.0 . . . no C16 C15 H15 116.9 . . . no N4 C16 C15 121(3) . . . ? N4 C16 C17 111(2) . . . ? C15 C16 C17 127(3) . . . ? C16 C17 C18 107(3) . . . ? C16 C17 H17 126.6 . . . no C18 C17 H17 126.7 . . . no C17 C18 C19 111(3) . . . ? C17 C18 H18 124.6 . . . no C19 C18 H18 124.7 . . . no N4 C19 C18 109(2) . . . ? N4 C19 C20 123(3) . . . ? C18 C19 C20 127(3) . . . ? C1 C20 C19 125(3) . . . ? C1 C20 C201 114(2) . . . ? C19 C20 C201 121(2) . . . ? N5 C21 C22 109(2) . . . ? N5 C21 C40 125(2) . . . ? C22 C21 C40 126(2) . . . ? C21 C22 C23 106(2) . . . ? C21 C22 H22 126.9 . . . no C23 C22 H22 126.8 . . . no C22 C23 C24 109(2) . . . ? C22 C23 H23 125.7 . . . no C24 C23 H23 125.5 . . . no N5 C24 C23 109(2) . . . ? N5 C24 C25 129(2) . . . ? C23 C24 C25 122(2) . . . ? Pt2 C25 C24 119(2) . . . ? Pt2 C25 C26 123(2) . . . ? C24 C25 C26 117(2) . . . ? N6 C26 C25 130(2) . . . ? N6 C26 C27 109(2) . . . ? C25 C26 C27 120(2) . . . ? C26 C27 C28 106(2) . . . ? C26 C27 H27 127.3 . . . no C28 C27 H27 126.9 . . . no C27 C28 C29 109(2) . . . ? C27 C28 H28 125.5 . . . no C29 C28 H28 125.0 . . . no N6 C29 C28 111(2) . . . ? N6 C29 C30 124(2) . . . ? C28 C29 C30 125(3) . . . ? C29 C30 C31 122(3) . . . ? C29 C30 C301 115(2) . . . ? C31 C30 C301 123(3) . . . ? N7 C31 C30 128(3) . . . ? N7 C31 C32 107(2) . . . ? C30 C31 C32 126(3) . . . ? C31 C32 C33 110(3) . . . ? C31 C32 H32 124.7 . . . no C33 C32 H32 125.2 . . . no C32 C33 C34 107(3) . . . ? C32 C33 H33 126.6 . . . no C34 C33 H33 126.3 . . . no N7 C34 C33 109(3) . . . ? N7 C34 C35 126(3) . . . ? C33 C34 C35 124(3) . . . ? C34 C35 C36 125(3) . . . ? C34 C35 H35 117.2 . . . no C36 C35 H35 117.5 . . . no N8 C36 C35 123(3) . . . ? N8 C36 C37 112(3) . . . ? C35 C36 C37 124(3) . . . ? C36 C37 C38 109(3) . . . ? C36 C37 H37 125.4 . . . no C38 C37 H37 125.4 . . . no C37 C38 C39 106(2) . . . ? C37 C38 H38 127.1 . . . no C39 C38 H38 127.1 . . . no N8 C39 C38 109(2) . . . ? N8 C39 C40 125(2) . . . ? C38 C39 C40 127(2) . . . ? C21 C40 C39 125(2) . . . ? C21 C40 C401 116(2) . . . ? C39 C40 C401 119(2) . . . ? Cl1 C41 Cl2 100(3) . . . ? Cl1 C41 H41a 111.8 . . . no Cl1 C41 H41b 112.1 . . . no Cl2 C41 H41a 111.3 . . . no Cl2 C41 H41b 111.9 . . . no H41a C41 H41b 109.4 . . . no C10 C101 C102 122(2) . . . ? C10 C101 C106 118(2) . . . ? C102 C101 C106 119(3) . . . ? C101 C102 C103 123(3) . . . ? C101 C102 H102 118.4 . . . no C103 C102 H102 118.2 . . . no C102 C103 C104 115(3) . . . ? C102 C103 H103 122.2 . . . no C104 C103 H103 122.7 . . . no C103 C104 C105 123(3) . . . ? C103 C104 H104 118.4 . . . no C105 C104 H104 118.4 . . . no C104 C105 C106 115(3) . . . ? C104 C105 H105 123.8 . . . no C106 C105 H105 121.4 . . . no C101 C106 C105 123(3) . . . ? C101 C106 H106 118.3 . . . no C105 C106 H106 118.7 . . . no P1 C111 C112 121(2) . . . ? P1 C111 C116 122(2) . . . ? C112 C111 C116 117(2) . . . ? C111 C112 C113 122(3) . . . ? C111 C112 H112 119.1 . . . no C113 C112 H112 119.0 . . . no C112 C113 C114 119(3) . . . ? C112 C113 H113 120.5 . . . no C114 C113 H113 120.6 . . . no C113 C114 C115 122(3) . . . ? C113 C114 H114 119.1 . . . no C115 C114 H114 119.1 . . . no C114 C115 C116 120(3) . . . ? C114 C115 H115 119.9 . . . no C116 C115 H115 119.9 . . . no C111 C116 C115 120(2) . . . ? C111 C116 H116 119.8 . . . no C115 C116 H116 120.0 . . . no P1 C121 C122 120(2) . . . ? P1 C121 C126 122(2) . . . ? C122 C121 C126 118(2) . . . ? C121 C122 C123 122(3) . . . ? C121 C122 H122 119.1 . . . no C123 C122 H122 118.8 . . . no C122 C123 C124 118(3) . . . ? C122 C123 H123 121.1 . . . no C124 C123 H123 121.2 . . . no C123 C124 C125 121(3) . . . ? C123 C124 H124 119.4 . . . no C125 C124 H124 119.2 . . . no C124 C125 C126 120(3) . . . ? C124 C125 H125 120.4 . . . no C126 C125 H125 120.1 . . . no C121 C126 C125 121(3) . . . ? C121 C126 H126 119.3 . . . no C125 C126 H126 119.7 . . . no P1 C131 C132 119(2) . . . ? P1 C131 C136 123(2) . . . ? C132 C131 C136 117(3) . . . ? C131 C132 C133 121(3) . . . ? C131 C132 H132 119.4 . . . no C133 C132 H132 119.6 . . . no C132 C133 C134 120(3) . . . ? C132 C133 H133 119.7 . . . no C134 C133 H133 119.9 . . . no C133 C134 C135 117(3) . . . ? C133 C134 H134 121.6 . . . no C135 C134 H134 121.6 . . . no C134 C135 C136 125(3) . . . ? C134 C135 H135 117.7 . . . no C136 C135 H135 117.8 . . . no C131 C136 C135 120(3) . . . ? C131 C136 H136 120.2 . . . no C135 C136 H136 119.8 . . . no C20 C201 C202 119(3) . . . ? C20 C201 C206 122(3) . . . ? C202 C201 C206 119(3) . . . ? C201 C202 C203 122(3) . . . ? C201 C202 H202 118.9 . . . no C203 C202 H202 119.0 . . . no C202 C203 C204 114(3) . . . ? C202 C203 H203 122.9 . . . no C204 C203 H203 123.0 . . . no C203 C204 C205 126(4) . . . ? C203 C204 H204 117.4 . . . no C205 C204 H204 116.8 . . . no C204 C205 C206 117(4) . . . ? C204 C205 H205 121.7 . . . no C206 C205 H205 121.5 . . . no C201 C206 C205 121(3) . . . ? C201 C206 H206 119.2 . . . no C205 C206 H206 119.3 . . . no P2 C211 C212 119(2) . . . ? P2 C211 C216 121(2) . . . ? C212 C211 C216 119(3) . . . ? C211 C212 C213 128(3) . . . ? C211 C212 H212 115.7 . . . no C213 C212 H212 115.9 . . . no C212 C213 C214 107(3) . . . ? C212 C213 H213 126.1 . . . no C214 C213 H213 126.6 . . . no C213 C214 C215 123(3) . . . ? C213 C214 H214 118.5 . . . no C215 C214 H214 118.9 . . . no C214 C215 C216 124(3) . . . ? C214 C215 H215 118.3 . . . no C216 C215 H215 118.0 . . . no C211 C216 C215 118(3) . . . ? C211 C216 H216 120.8 . . . no C215 C216 H216 120.9 . . . no P2 C221 C222 121(2) . . . ? P2 C221 C226 121(2) . . . ? C222 C221 C226 119(3) . . . ? C221 C222 C223 120(3) . . . ? C221 C222 H222 120.3 . . . no C223 C222 H222 120.2 . . . no C222 C223 C224 120(3) . . . ? C222 C223 H223 119.7 . . . no C224 C223 H223 119.8 . . . no C223 C224 C225 119(3) . . . ? C223 C224 H224 120.1 . . . no C225 C224 H224 120.5 . . . no C224 C225 C226 118(3) . . . ? C224 C225 H225 121.0 . . . no C226 C225 H225 121.5 . . . no C221 C226 C225 124(3) . . . ? C221 C226 H226 118.0 . . . no C225 C226 H226 118.1 . . . no P2 C231 C232 120(2) . . . ? P2 C231 C236 122(2) . . . ? C232 C231 C236 118(3) . . . ? C231 C232 C233 120(3) . . . ? C231 C232 H232 119.9 . . . no C233 C232 H232 119.8 . . . no C232 C233 C234 120(4) . . . ? C232 C233 H233 119.9 . . . no C234 C233 H233 120.5 . . . no C233 C234 C235 121(4) . . . ? C233 C234 H234 119.2 . . . no C235 C234 H234 119.9 . . . no C234 C235 C236 122(3) . . . ? C234 C235 H235 118.8 . . . no C236 C235 H235 119.0 . . . no C231 C236 C235 117(3) . . . ? C231 C236 H236 121.2 . . . no C235 C236 H236 121.4 . . . no C30 C301 C302 120(3) . . . ? C30 C301 C306 117(3) . . . ? C302 C301 C306 123(3) . . . ? C301 C302 C303 118(3) . . . ? C301 C302 H302 120.8 . . . no C303 C302 H302 120.9 . . . no C302 C303 C304 117(3) . . . ? C302 C303 H303 121.5 . . . no C304 C303 H303 121.9 . . . no C303 C304 C305 129(4) . . . ? C303 C304 H304 115.6 . . . no C305 C304 H304 115.6 . . . no C304 C305 C306 116(3) . . . ? C304 C305 H305 121.5 . . . no C306 C305 H305 122.0 . . . no C301 C306 C305 116(3) . . . ? C301 C306 H306 122.3 . . . no C305 C306 H306 121.6 . . . no P3 C311 C312 119(2) . . . ? P3 C311 C316 123(2) . . . ? C312 C311 C316 118(2) . . . ? C311 C312 C313 122(3) . . . ? C311 C312 H312 119.2 . . . no C313 C312 H312 118.9 . . . no C312 C313 C314 120(3) . . . ? C312 C313 H313 120.1 . . . no C314 C313 H313 120.3 . . . no C313 C314 C315 120(3) . . . ? C313 C314 H314 120.2 . . . no C315 C314 H314 119.9 . . . no C314 C315 C316 121(3) . . . ? C314 C315 H315 119.4 . . . no C316 C315 H315 119.6 . . . no C311 C316 C315 120(2) . . . ? C311 C316 H316 120.3 . . . no C315 C316 H316 120.2 . . . no P3 C321 C322 120(2) . . . ? P3 C321 C326 120(2) . . . ? C322 C321 C326 120(3) . . . ? C321 C322 C323 124(3) . . . ? C321 C322 H322 118.0 . . . no C323 C322 H322 118.3 . . . no C322 C323 C324 117(3) . . . ? C322 C323 H323 121.3 . . . no C324 C323 H323 121.4 . . . no C323 C324 C325 120(3) . . . ? C323 C324 H324 119.7 . . . no C325 C324 H324 119.9 . . . no C324 C325 C326 121(3) . . . ? C324 C325 H325 119.5 . . . no C326 C325 H325 119.6 . . . no C321 C326 C325 117(3) . . . ? C321 C326 H326 121.5 . . . no C325 C326 H326 121.3 . . . no P3 C331 C332 120(2) . . . ? P3 C331 C336 120(2) . . . ? C332 C331 C336 120(3) . . . ? C331 C332 C333 122(3) . . . ? C331 C332 H332 118.8 . . . no C333 C332 H332 118.8 . . . no C332 C333 C334 114(3) . . . ? C332 C333 H333 123.2 . . . no C334 C333 H333 122.5 . . . no C333 C334 C335 122(3) . . . ? C333 C334 H334 119.0 . . . no C335 C334 H334 118.7 . . . no C334 C335 C336 121(3) . . . ? C334 C335 H335 119.4 . . . no C336 C335 H335 119.5 . . . no C331 C336 C335 119(3) . . . ? C331 C336 H336 120.9 . . . no C335 C336 H336 120.4 . . . no C40 C401 C402 121(2) . . . ? C40 C401 C406 118(2) . . . ? C402 C401 C406 121(2) . . . ? C401 C402 C403 119(2) . . . ? C401 C402 H402 120.2 . . . no C403 C402 H402 120.4 . . . no C402 C403 C404 116(3) . . . ? C402 C403 H403 121.9 . . . no C404 C403 H403 122.3 . . . no C403 C404 C405 126(3) . . . ? C403 C404 H404 116.9 . . . no C405 C404 H404 116.8 . . . no C404 C405 C406 118(3) . . . ? C404 C405 H405 121.1 . . . no C406 C405 H405 120.9 . . . no C401 C406 C405 119(3) . . . ? C401 C406 H406 120.6 . . . no C405 C406 H406 120.3 . . . no P4 C411 C412 118(2) . . . ? P4 C411 C416 120(2) . . . ? C412 C411 C416 123(3) . . . ? C411 C412 C413 113(3) . . . ? C411 C412 H412 123.8 . . . no C413 C412 H412 123.6 . . . no C412 C413 C414 125(3) . . . ? C412 C413 H413 117.8 . . . no C414 C413 H413 117.6 . . . no C413 C414 C415 123(3) . . . ? C413 C414 H414 118.6 . . . no C415 C414 H414 118.2 . . . no C414 C415 C416 117(3) . . . ? C414 C415 H415 121.2 . . . no C416 C415 H415 121.3 . . . no C411 C416 C415 119(3) . . . ? C411 C416 H416 120.7 . . . no C415 C416 H416 120.6 . . . no P4 C421 C422 117(2) . . . ? P4 C421 C426 118(2) . . . ? C422 C421 C426 125(3) . . . ? C421 C422 C423 118(3) . . . ? C421 C422 H422 121.1 . . . no C423 C422 H422 121.4 . . . no C422 C423 C424 121(3) . . . ? C422 C423 H423 119.5 . . . no C424 C423 H423 119.5 . . . no C423 C424 C425 119(3) . . . ? C423 C424 H424 120.5 . . . no C425 C424 H424 120.3 . . . no C424 C425 C426 124(3) . . . ? C424 C425 H425 118.0 . . . no C426 C425 H425 118.0 . . . no C421 C426 C425 114(3) . . . ? C421 C426 H426 123.2 . . . no C425 C426 H426 123.2 . . . no P4 C431 C432 120(2) . . . ? P4 C431 C436 124(2) . . . ? C432 C431 C436 115(3) . . . ? C431 C432 C433 121(3) . . . ? C431 C432 H432 119.8 . . . no C433 C432 H432 119.5 . . . no C432 C433 C434 118(3) . . . ? C432 C433 H433 121.0 . . . no C434 C433 H433 121.2 . . . no C433 C434 C435 123(3) . . . ? C433 C434 H434 118.4 . . . no C435 C434 H434 118.5 . . . no C434 C435 C436 121(3) . . . ? C434 C435 H435 119.6 . . . no C436 C435 H435 119.4 . . . no C431 C436 C435 122(3) . . . ? C431 C436 H436 119.1 . . . no C435 C436 H436 119.2 . . . 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 Cl2 C103 3.54(4) . . no Cl2 C224 3.56(4) . 1_554 no N4 C413 3.53(3) . 2_556 no N8 C17 3.41(3) . 2_546 no C8 C314 3.59(4) . . no C9 C314 3.58(4) . . no C9 C315 3.58(4) . . no C10 C315 3.41(4) . . no C11 C315 3.52(4) . . no C16 C235 3.45(4) . 1_455 no C17 C39 3.47(4) . 2_556 no C30 C115 3.54(4) . . no C36 C435 3.53(4) . 1_655 no C41 C103 3.56(6) . . no C106 C314 3.47(5) . . no C114 C315 3.38(4) . . no C114 C306 3.46(5) . . no C114 C314 3.49(3) . . no C115 C314 3.41(4) . . no C125 C406 3.53(4) . 1_556 no C204 C403 3.59(5) . 2_556 no C205 C403 3.59(5) . 2_556 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 P1 C111 C112 . . . . -68(2) no Pt1 P1 C111 C116 . . . . 115(2) no Pt1 P1 C121 C122 . . . . -32(3) no Pt1 P1 C121 C126 . . . . 144(2) no Pt1 P1 C131 C132 . . . . -28(2) no Pt1 P1 C131 C136 . . . . 164(2) no Pt1 P2 C211 C212 . . . . 79(2) no Pt1 P2 C211 C216 . . . . -93(2) no Pt1 P2 C221 C222 . . . . 16(3) no Pt1 P2 C221 C226 . . . . -161(2) no Pt1 P2 C231 C232 . . . . 37(3) no Pt1 P2 C231 C236 . . . . -143(2) no Pt1 C5 C4 N1 . . . . 178(2) no Pt1 C5 C4 C3 . . . . -4(3) no Pt1 C5 C6 N2 . . . . -169(2) no Pt1 C5 C6 C7 . . . . 5(4) no Pt2 P3 C311 C312 . . . . 70(2) no Pt2 P3 C311 C316 . . . . -109(2) no Pt2 P3 C321 C322 . . . . 38(3) no Pt2 P3 C321 C326 . . . . -144(2) no Pt2 P3 C331 C332 . . . . 24(3) no Pt2 P3 C331 C336 . . . . -156(2) no Pt2 P4 C411 C412 . . . . -80(2) no Pt2 P4 C411 C416 . . . . 102(2) no Pt2 P4 C421 C422 . . . . -26(3) no Pt2 P4 C421 C426 . . . . 153(2) no Pt2 P4 C431 C432 . . . . -37(3) no Pt2 P4 C431 C436 . . . . 148(2) no Pt2 C25 C24 N5 . . . . -175(2) no Pt2 C25 C24 C23 . . . . 8(3) no Pt2 C25 C26 N6 . . . . 165(2) no Pt2 C25 C26 C27 . . . . -8(4) no Br1 Pt1 P1 C111 . . . . -162.9(9) no Br1 Pt1 P1 C121 . . . . 76.7(9) no Br1 Pt1 P1 C131 . . . . -44.2(9) no Br1 Pt1 P2 C211 . . . . 167(1) no Br1 Pt1 P2 C221 . . . . -67.8(9) no Br1 Pt1 P2 C231 . . . . 51.2(9) no Br1 Pt1 C5 C4 . . . . -76(13) no Br1 Pt1 C5 C6 . . . . 94(12) no Br2 Pt2 P3 C311 . . . . 161(1) no Br2 Pt2 P3 C321 . . . . -79.2(9) no Br2 Pt2 P3 C331 . . . . 44.4(9) no Br2 Pt2 P4 C411 . . . . -166.7(9) no Br2 Pt2 P4 C421 . . . . 73(1) no Br2 Pt2 P4 C431 . . . . -48.2(9) no Br2 Pt2 C25 C24 . . . . -142(14) no Br2 Pt2 C25 C26 . . . . 50(17) no Ni1 N1 C1 C2 . . . . -174(2) no Ni1 N1 C1 C20 . . . . 9(4) no Ni1 N1 C4 C3 . . . . 179(2) no Ni1 N1 C4 C5 . . . . -3(4) no Ni1 N2 C6 C5 . . . . -14(4) no Ni1 N2 C6 C7 . . . . 171(2) no Ni1 N2 C9 C8 . . . . -172(2) no Ni1 N2 C9 C10 . . . . 1(4) no Ni1 N3 C11 C10 . . . . 19(4) no Ni1 N3 C11 C12 . . . . -173(2) no Ni1 N3 C14 C13 . . . . 172(2) no Ni1 N3 C14 C15 . . . . -2(4) no Ni1 N4 C16 C15 . . . . -13(4) no Ni1 N4 C16 C17 . . . . 173(2) no Ni1 N4 C19 C18 . . . . -174(2) no Ni1 N4 C19 C20 . . . . 9(4) no Ni2 N5 C21 C22 . . . . 171(2) no Ni2 N5 C21 C40 . . . . -11(3) no Ni2 N5 C24 C23 . . . . -174(2) no Ni2 N5 C24 C25 . . . . 9(4) no Ni2 N6 C26 C25 . . . . 9(4) no Ni2 N6 C26 C27 . . . . -177(2) no Ni2 N6 C29 C28 . . . . 178(2) no Ni2 N6 C29 C30 . . . . -3(4) no Ni2 N7 C31 C30 . . . . -7(4) no Ni2 N7 C31 C32 . . . . 173(2) no Ni2 N7 C34 C33 . . . . -172(2) no Ni2 N7 C34 C35 . . . . 2(4) no Ni2 N8 C36 C35 . . . . 10(4) no Ni2 N8 C36 C37 . . . . -179(2) no Ni2 N8 C39 C38 . . . . -179(2) no Ni2 N8 C39 C40 . . . . -1(4) no P1 Pt1 P2 C211 . . . . 6(6) no P1 Pt1 P2 C221 . . . . 131(6) no P1 Pt1 P2 C231 . . . . -110(6) no P1 Pt1 C5 C4 . . . . 99(2) no P1 Pt1 C5 C6 . . . . -91(2) no P1 C111 C112 C113 . . . . -176(2) no P1 C111 C116 C115 . . . . 177(2) no P1 C121 C122 C123 . . . . 177(2) no P1 C121 C126 C125 . . . . -175(2) no P1 C131 C132 C133 . . . . -172(2) no P1 C131 C136 C135 . . . . 169(2) no P2 Pt1 P1 C111 . . . . -2(6) no P2 Pt1 P1 C121 . . . . -122(6) no P2 Pt1 P1 C131 . . . . 117(6) no P2 Pt1 C5 C4 . . . . -82(2) no P2 Pt1 C5 C6 . . . . 88(2) no P2 C211 C212 C213 . . . . -169(3) no P2 C211 C216 C215 . . . . 169(2) no P2 C221 C222 C223 . . . . 178(2) no P2 C221 C226 C225 . . . . -176(2) no P2 C231 C232 C233 . . . . 176(3) no P2 C231 C236 C235 . . . . 176(2) no P3 Pt2 P4 C411 . . . . -130(8) no P3 Pt2 P4 C421 . . . . 109(9) no P3 Pt2 P4 C431 . . . . -12(9) no P3 Pt2 C25 C24 . . . . -95(2) no P3 Pt2 C25 C26 . . . . 97(2) no P3 C311 C312 C313 . . . . -179(2) no P3 C311 C316 C315 . . . . -179(2) no P3 C321 C322 C323 . . . . 178(3) no P3 C321 C326 C325 . . . . -177(2) no P3 C331 C332 C333 . . . . 170(3) no P3 C331 C336 C335 . . . . -177(2) no P4 Pt2 P3 C311 . . . . 125(9) no P4 Pt2 P3 C321 . . . . -116(9) no P4 Pt2 P3 C331 . . . . 8(9) no P4 Pt2 C25 C24 . . . . 86(2) no P4 Pt2 C25 C26 . . . . -82(2) no P4 C411 C412 C413 . . . . 175(2) no P4 C411 C416 C415 . . . . -178(2) no P4 C421 C422 C423 . . . . -177(2) no P4 C421 C426 C425 . . . . 180(2) no P4 C431 C432 C433 . . . . -175(2) no P4 C431 C436 C435 . . . . 171(2) no N1 Ni1 N2 C6 . . . . 14(2) no N1 Ni1 N2 C9 . . . . -169(2) no N1 Ni1 N3 C11 . . . . 92(9) no N1 Ni1 N3 C14 . . . . -83(9) no N1 Ni1 N4 C16 . . . . -170(2) no N1 Ni1 N4 C19 . . . . 3(2) no N1 C1 C2 C3 . . . . -7(3) no N1 C1 C20 C19 . . . . 6(4) no N1 C1 C20 C201 . . . . -174(2) no N1 C4 C3 C2 . . . . -6(3) no N1 C4 C5 C6 . . . . 7(4) no N2 Ni1 N1 C1 . . . . 170(2) no N2 Ni1 N1 C4 . . . . -6(2) no N2 Ni1 N3 C11 . . . . -15(2) no N2 Ni1 N3 C14 . . . . 170(2) no N2 Ni1 N4 C16 . . . . -83(31) no N2 Ni1 N4 C19 . . . . 90(30) no N2 C6 C5 C4 . . . . 2(4) no N2 C6 C7 C8 . . . . 5(3) no N2 C9 C8 C7 . . . . -2(3) no N2 C9 C10 C11 . . . . -2(4) no N2 C9 C10 C101 . . . . 176(2) no N3 Ni1 N1 C1 . . . . 63(10) no N3 Ni1 N1 C4 . . . . -113(9) no N3 Ni1 N2 C6 . . . . -171(2) no N3 Ni1 N2 C9 . . . . 6(2) no N3 Ni1 N4 C16 . . . . 16(2) no N3 Ni1 N4 C19 . . . . -172(2) no N3 C11 C10 C9 . . . . -8(4) no N3 C11 C10 C101 . . . . 173(2) no N3 C11 C12 C13 . . . . -1(3) no N3 C14 C13 C12 . . . . 3(4) no N3 C14 C15 C16 . . . . 11(5) no N4 Ni1 N1 C1 . . . . -11(2) no N4 Ni1 N1 C4 . . . . 172(2) no N4 Ni1 N2 C6 . . . . -73(31) no N4 Ni1 N2 C9 . . . . 104(30) no N4 Ni1 N3 C11 . . . . 167(2) no N4 Ni1 N3 C14 . . . . -8(2) no N4 C16 C15 C14 . . . . -3(5) no N4 C16 C17 C18 . . . . 1(3) no N4 C19 C18 C17 . . . . 1(4) no N4 C19 C20 C1 . . . . -15(5) no N4 C19 C20 C201 . . . . 165(3) no N5 Ni2 N6 C26 . . . . -5(2) no N5 Ni2 N6 C29 . . . . 174(2) no N5 Ni2 N7 C31 . . . . -45(20) no N5 Ni2 N7 C34 . . . . 136(18) no N5 Ni2 N8 C36 . . . . 174(2) no N5 Ni2 N8 C39 . . . . -5(2) no N5 C21 C22 C23 . . . . 5(3) no N5 C21 C40 C39 . . . . 3(4) no N5 C21 C40 C401 . . . . -177(2) no N5 C24 C23 C22 . . . . 3(3) no N5 C24 C25 C26 . . . . -6(4) no N6 Ni2 N5 C21 . . . . -176(2) no N6 Ni2 N5 C24 . . . . -3(2) no N6 Ni2 N7 C31 . . . . 8(2) no N6 Ni2 N7 C34 . . . . -171(2) no N6 Ni2 N8 C36 . . . . 93(8) no N6 Ni2 N8 C39 . . . . -85(8) no N6 C26 C25 C24 . . . . -3(4) no N6 C26 C27 C28 . . . . -4(3) no N6 C29 C28 C27 . . . . -0(3) no N6 C29 C30 C31 . . . . 7(4) no N6 C29 C30 C301 . . . . -177(2) no N7 Ni2 N5 C21 . . . . -123(19) no N7 Ni2 N5 C24 . . . . 51(20) no N7 Ni2 N6 C26 . . . . 177(2) no N7 Ni2 N6 C29 . . . . -4(2) no N7 Ni2 N8 C36 . . . . -8(2) no N7 Ni2 N8 C39 . . . . 174(2) no N7 C31 C30 C29 . . . . -2(5) no N7 C31 C30 C301 . . . . -178(2) no N7 C31 C32 C33 . . . . 4(4) no N7 C34 C33 C32 . . . . -6(4) no N7 C34 C35 C36 . . . . -3(5) no N8 Ni2 N5 C21 . . . . 10(2) no N8 Ni2 N5 C24 . . . . -177(2) no N8 Ni2 N6 C26 . . . . 75(8) no N8 Ni2 N6 C29 . . . . -106(8) no N8 Ni2 N7 C31 . . . . -178(2) no N8 Ni2 N7 C34 . . . . 3(2) no N8 C36 C35 C34 . . . . -3(5) no N8 C36 C37 C38 . . . . -2(4) no N8 C39 C38 C37 . . . . -4(3) no N8 C39 C40 C21 . . . . 4(4) no N8 C39 C40 C401 . . . . -177(2) no C1 N1 C4 C3 . . . . 1(3) no C1 N1 C4 C5 . . . . 180(3) no C1 C2 C3 C4 . . . . 8(3) no C1 C20 C19 C18 . . . . 168(3) no C1 C20 C201 C202 . . . . 98(3) no C1 C20 C201 C206 . . . . -88(3) no C2 C1 N1 C4 . . . . 3(3) no C2 C1 C20 C19 . . . . -170(3) no C2 C1 C20 C201 . . . . 9(4) no C2 C3 C4 C5 . . . . 176(2) no C3 C2 C1 C20 . . . . 170(3) no C3 C4 C5 C6 . . . . -174(2) no C4 N1 C1 C20 . . . . -174(2) no C4 C5 C6 C7 . . . . 176(2) no C5 Pt1 P1 C111 . . . . 17(1) no C5 Pt1 P1 C121 . . . . -103(1) no C5 Pt1 P1 C131 . . . . 136(1) no C5 Pt1 P2 C211 . . . . -13(1) no C5 Pt1 P2 C221 . . . . 112(1) no C5 Pt1 P2 C231 . . . . -129(1) no C5 C6 N2 C9 . . . . 168(3) no C5 C6 C7 C8 . . . . -170(3) no C6 N2 C9 C8 . . . . 6(3) no C6 N2 C9 C10 . . . . 179(3) no C6 C7 C8 C9 . . . . -2(3) no C7 C6 N2 C9 . . . . -7(3) no C7 C8 C9 C10 . . . . -176(3) no C8 C9 C10 C11 . . . . 170(3) no C8 C9 C10 C101 . . . . -11(4) no C9 C10 C11 C12 . . . . -174(3) no C9 C10 C101 C102 . . . . -52(4) no C9 C10 C101 C106 . . . . 118(3) no C10 C11 N3 C14 . . . . -165(3) no C10 C11 C12 C13 . . . . 167(3) no C10 C101 C102 C103 . . . . 176(3) no C10 C101 C106 C105 . . . . -177(3) no C11 N3 C14 C13 . . . . -4(3) no C11 N3 C14 C15 . . . . -178(3) no C11 C10 C101 C102 . . . . 127(3) no C11 C10 C101 C106 . . . . -64(4) no C11 C12 C13 C14 . . . . -2(4) no C12 C11 N3 C14 . . . . 3(3) no C12 C11 C10 C101 . . . . 8(4) no C12 C13 C14 C15 . . . . 178(3) no C13 C14 C15 C16 . . . . -163(3) no C14 C15 C16 C17 . . . . 170(3) no C15 C16 N4 C19 . . . . 173(3) no C15 C16 C17 C18 . . . . -172(3) no C16 N4 C19 C18 . . . . 0(3) no C16 N4 C19 C20 . . . . -177(3) no C16 C17 C18 C19 . . . . -1(4) no C17 C16 N4 C19 . . . . -1(3) no C17 C18 C19 C20 . . . . 178(3) no C18 C19 C20 C201 . . . . -12(5) no C19 C20 C201 C202 . . . . -82(4) no C19 C20 C201 C206 . . . . 92(4) no C20 C201 C202 C203 . . . . 180(3) no C20 C201 C206 C205 . . . . 179(3) no C21 N5 C24 C23 . . . . 0(3) no C21 N5 C24 C25 . . . . -177(2) no C21 C22 C23 C24 . . . . -4(3) no C21 C40 C39 C38 . . . . -179(2) no C21 C40 C401 C402 . . . . -63(3) no C21 C40 C401 C406 . . . . 119(2) no C22 C21 N5 C24 . . . . -3(3) no C22 C21 C40 C39 . . . . 179(2) no C22 C21 C40 C401 . . . . 0(4) no C22 C23 C24 C25 . . . . -180(2) no C23 C22 C21 C40 . . . . -173(2) no C23 C24 C25 C26 . . . . 177(2) no C24 N5 C21 C40 . . . . 174(2) no C24 C25 C26 C27 . . . . -177(2) no C25 Pt2 P3 C311 . . . . -17(1) no C25 Pt2 P3 C321 . . . . 103(1) no C25 Pt2 P3 C331 . . . . -134(1) no C25 Pt2 P4 C411 . . . . 11(1) no C25 Pt2 P4 C421 . . . . -109(1) no C25 Pt2 P4 C431 . . . . 130(1) no C25 C26 N6 C29 . . . . -170(3) no C25 C26 C27 C28 . . . . 171(3) no C26 N6 C29 C28 . . . . -2(3) no C26 N6 C29 C30 . . . . 177(2) no C26 C27 C28 C29 . . . . 2(3) no C27 C26 N6 C29 . . . . 4(3) no C27 C28 C29 C30 . . . . -179(3) no C28 C29 C30 C31 . . . . -174(3) no C28 C29 C30 C301 . . . . 2(4) no C29 C30 C31 C32 . . . . 178(3) no C29 C30 C301 C302 . . . . 73(4) no C29 C30 C301 C306 . . . . -104(3) no C30 C31 N7 C34 . . . . 172(3) no C30 C31 C32 C33 . . . . -176(3) no C30 C301 C302 C303 . . . . -174(3) no C30 C301 C306 C305 . . . . -179(3) no C31 N7 C34 C33 . . . . 8(3) no C31 N7 C34 C35 . . . . -177(3) no C31 C30 C301 C302 . . . . -111(4) no C31 C30 C301 C306 . . . . 72(4) no C31 C32 C33 C34 . . . . 1(4) no C32 C31 N7 C34 . . . . -8(3) no C32 C31 C30 C301 . . . . 2(5) no C32 C33 C34 C35 . . . . 180(3) no C33 C34 C35 C36 . . . . 170(3) no C34 C35 C36 C37 . . . . -173(3) no C35 C36 N8 C39 . . . . -172(3) no C35 C36 C37 C38 . . . . 169(3) no C36 N8 C39 C38 . . . . 3(3) no C36 N8 C39 C40 . . . . -180(2) no C36 C37 C38 C39 . . . . 3(3) no C37 C36 N8 C39 . . . . -1(3) no C37 C38 C39 C40 . . . . 179(3) no C38 C39 C40 C401 . . . . -0(4) no C39 C40 C401 C402 . . . . 118(3) no C39 C40 C401 C406 . . . . -60(3) no C40 C401 C402 C403 . . . . -177(2) no C40 C401 C406 C405 . . . . 177(2) no C101 C102 C103 C104 . . . . -7(5) no C101 C106 C105 C104 . . . . 10(5) no C102 C101 C106 C105 . . . . -8(5) no C102 C103 C104 C105 . . . . 10(5) no C103 C102 C101 C106 . . . . 7(5) no C103 C104 C105 C106 . . . . -11(5) no C111 P1 C121 C122 . . . . -159(2) no C111 P1 C121 C126 . . . . 17(3) no C111 P1 C131 C132 . . . . 98(2) no C111 P1 C131 C136 . . . . -70(3) no C111 C112 C113 C114 . . . . -4(5) no C111 C116 C115 C114 . . . . 1(4) no C112 C111 P1 C121 . . . . 56(3) no C112 C111 P1 C131 . . . . 169(2) no C112 C111 C116 C115 . . . . 0(4) no C112 C113 C114 C115 . . . . 5(5) no C113 C112 C111 C116 . . . . 1(4) no C113 C114 C115 C116 . . . . -4(5) no C116 C111 P1 C121 . . . . -120(2) no C116 C111 P1 C131 . . . . -8(2) no C121 P1 C131 C132 . . . . -152(2) no C121 P1 C131 C136 . . . . 41(3) no C121 C122 C123 C124 . . . . 1(5) no C121 C126 C125 C124 . . . . -5(5) no C122 C121 P1 C131 . . . . 91(3) no C122 C121 C126 C125 . . . . 1(4) no C122 C123 C124 C125 . . . . -4(5) no C123 C122 C121 C126 . . . . 1(4) no C123 C124 C125 C126 . . . . 6(5) no C126 C121 P1 C131 . . . . -93(3) no C131 C132 C133 C134 . . . . 8(5) no C131 C136 C135 C134 . . . . -2(5) no C132 C131 C136 C135 . . . . 1(5) no C132 C133 C134 C135 . . . . -9(5) no C133 C132 C131 C136 . . . . -4(4) no C133 C134 C135 C136 . . . . 6(5) no C201 C202 C203 C204 . . . . 1(5) no C201 C206 C205 C204 . . . . 2(6) no C202 C201 C206 C205 . . . . -7(5) no C202 C203 C204 C205 . . . . -7(6) no C203 C202 C201 C206 . . . . 6(5) no C203 C204 C205 C206 . . . . 5(6) no C211 P2 C221 C222 . . . . 147(2) no C211 P2 C221 C226 . . . . -30(3) no C211 P2 C231 C232 . . . . -89(3) no C211 P2 C231 C236 . . . . 91(3) no C211 C212 C213 C214 . . . . -4(5) no C211 C216 C215 C214 . . . . 4(5) no C212 C211 P2 C221 . . . . -52(3) no C212 C211 P2 C231 . . . . -160(2) no C212 C211 C216 C215 . . . . -3(4) no C212 C213 C214 C215 . . . . 5(4) no C213 C212 C211 C216 . . . . 3(5) no C213 C214 C215 C216 . . . . -5(5) no C216 C211 P2 C221 . . . . 136(2) no C216 C211 P2 C231 . . . . 28(3) no C221 P2 C231 C232 . . . . 163(2) no C221 P2 C231 C236 . . . . -17(3) no C221 C222 C223 C224 . . . . 5(5) no C221 C226 C225 C224 . . . . -9(5) no C222 C221 P2 C231 . . . . -106(2) no C222 C221 C226 C225 . . . . 7(5) no C222 C223 C224 C225 . . . . -7(5) no C223 C222 C221 C226 . . . . -5(4) no C223 C224 C225 C226 . . . . 8(5) no C226 C221 P2 C231 . . . . 76(2) no C231 C232 C233 C234 . . . . 6(6) no C231 C236 C235 C234 . . . . 12(5) no C232 C231 C236 C235 . . . . -4(4) no C232 C233 C234 C235 . . . . 2(6) no C233 C232 C231 C236 . . . . -4(5) no C233 C234 C235 C236 . . . . -11(6) no C301 C302 C303 C304 . . . . -8(5) no C301 C306 C305 C304 . . . . -6(5) no C302 C301 C306 C305 . . . . 4(5) no C302 C303 C304 C305 . . . . 6(7) no C303 C302 C301 C306 . . . . 3(5) no C303 C304 C305 C306 . . . . 1(6) no C311 P3 C321 C322 . . . . 164(2) no C311 P3 C321 C326 . . . . -18(3) no C311 P3 C331 C332 . . . . -101(3) no C311 P3 C331 C336 . . . . 79(2) no C311 C312 C313 C314 . . . . -2(4) no C311 C316 C315 C314 . . . . -3(4) no C312 C311 P3 C321 . . . . -55(2) no C312 C311 P3 C331 . . . . -165(2) no C312 C311 C316 C315 . . . . 2(4) no C312 C313 C314 C315 . . . . 1(5) no C313 C312 C311 C316 . . . . 0(4) no C313 C314 C315 C316 . . . . 1(5) no C316 C311 P3 C321 . . . . 126(2) no C316 C311 P3 C331 . . . . 16(2) no C321 P3 C331 C332 . . . . 152(2) no C321 P3 C331 C336 . . . . -28(3) no C321 C322 C323 C324 . . . . -0(6) no C321 C326 C325 C324 . . . . -1(5) no C322 C321 P3 C331 . . . . -91(3) no C322 C321 C326 C325 . . . . 1(5) no C322 C323 C324 C325 . . . . 0(6) no C323 C322 C321 C326 . . . . -0(5) no C323 C324 C325 C326 . . . . 0(5) no C326 C321 P3 C331 . . . . 87(3) no C331 C332 C333 C334 . . . . 12(5) no C331 C336 C335 C334 . . . . 1(5) no C332 C331 C336 C335 . . . . 3(5) no C332 C333 C334 C335 . . . . -8(5) no C333 C332 C331 C336 . . . . -11(5) no C333 C334 C335 C336 . . . . 2(6) no C401 C402 C403 C404 . . . . 0(4) no C401 C406 C405 C404 . . . . -1(4) no C402 C401 C406 C405 . . . . -1(4) no C402 C403 C404 C405 . . . . -2(5) no C403 C402 C401 C406 . . . . 1(4) no C403 C404 C405 C406 . . . . 3(5) no C411 P4 C421 C422 . . . . -152(2) no C411 P4 C421 C426 . . . . 26(3) no C411 P4 C431 C432 . . . . 88(2) no C411 P4 C431 C436 . . . . -87(3) no C411 C412 C413 C414 . . . . 6(4) no C411 C416 C415 C414 . . . . 1(4) no C412 C411 P4 C421 . . . . 47(2) no C412 C411 P4 C431 . . . . 156(2) no C412 C411 C416 C415 . . . . 5(4) no C412 C413 C414 C415 . . . . -1(5) no C413 C412 C411 C416 . . . . -8(4) no C413 C414 C415 C416 . . . . -3(5) no C416 C411 P4 C421 . . . . -131(2) no C416 C411 P4 C431 . . . . -22(2) no C421 P4 C431 C432 . . . . -164(2) no C421 P4 C431 C436 . . . . 21(3) no C421 C422 C423 C424 . . . . -3(5) no C421 C426 C425 C424 . . . . -2(5) no C422 C421 P4 C431 . . . . 100(2) no C422 C421 C426 C425 . . . . -2(4) no C422 C423 C424 C425 . . . . -0(5) no C423 C422 C421 C426 . . . . 4(5) no C423 C424 C425 C426 . . . . 2(5) no C426 C421 P4 C431 . . . . -81(2) no C431 C432 C433 C434 . . . . 2(5) no C431 C436 C435 C434 . . . . 5(5) no C432 C431 C436 C435 . . . . -4(5) no C432 C433 C434 C435 . . . . -2(5) no C433 C432 C431 C436 . . . . 0(4) no C433 C434 C435 C436 . . . . -2(6) no #------------------------------------------------------------------------------ #============================================================================== data__419da07_17 _database_code_CSD 186870 #============================================================================== _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan for Windows version 1.06 (MSC, 1997-2001)' _computing_structure_solution ; SIR92 (Altomare, et. al. 1994) ; _computing_structure_refinement 'teXsan for Windows version 1.06 (MSC, 1997-2001)' _computing_publication_material 'teXsan for Windows version 1.06 (MSC, 1997-2001)' #------------------------------------------------------------------------------ _cell_length_a 13.386(6) _cell_length_b 29.890(7) _cell_length_c 14.523(5) _cell_angle_alpha 90 _cell_angle_beta 90.75(3) _cell_angle_gamma 90 _cell_volume 5810(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10.6 _cell_measurement_theta_max 13.6 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21 ' _symmetry_Int_Tables_number 4 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x,1/2+y, -z' #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'needle' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_diffrn 1.563 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 1366.95 _chemical_formula_analytical ? _chemical_formula_sum 'C68.50 H50 Br Cl N4 P2 Pt Zn ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 2716.00 _exptl_absorpt_coefficient_mu 3.645 _exptl_absorpt_correction_type ; \y scans (North,Phillips & Matthews, 1968) ; _exptl_absorpt_correction_T_max 0.583 _exptl_absorpt_correction_T_min 0.491 _exptl_special_details ; The scan width was (1.37+0.35tan\q)\% with an \w scan speed of 0\% per minute (up to 5 scans to achieve I/\s(I) > 15). Stationary background counts were recorded at each end of the scan, and the scan time:background time ratio was 2:1. ; #============================================================================== # EXPERIMENTAL DATA _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 2 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -4.36 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 0 -3 1 2 -3 _diffrn_reflns_number 10676 _reflns_number_total 10225 _reflns_number_gt 6730 _reflns_threshold_expression I>2.00\s(I) _diffrn_reflns_av_R_equivalents 0.03510 _diffrn_reflns_av_sigmaI/netI 0.100 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.55 _diffrn_reflns_theta_max 25.03 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00336 _diffrn_orient_matrix_UB_12 0.02503 _diffrn_orient_matrix_UB_13 -0.04557 _diffrn_orient_matrix_UB_21 0.00625 _diffrn_orient_matrix_UB_22 0.02200 _diffrn_orient_matrix_UB_23 0.05154 _diffrn_orient_matrix_UB_31 0.07434 _diffrn_orient_matrix_UB_32 -0.00298 _diffrn_orient_matrix_UB_33 -0.00227 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 274 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; H 0 200 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Br 0 4 -0.374 2.456 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N 0 16 0.004 0.003 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Zn 0 4 0.222 1.431 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; P 0 8 0.090 0.095 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Pt 0 4 -2.352 8.388 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Cl 0 4 0.132 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Pt1 0.49765(4) 0.2828 0.77990(4) 0.0345(2) 1.000 . Uani d ? Pt2 -0.22804(4) 0.20403(2) 0.23739(4) 0.0350(2) 1.000 . Uani d ? Br1 0.6427(1) 0.23863(6) 0.8449(1) 0.0548(6) 1.000 . Uani d ? Br2 -0.3706(1) 0.25018(6) 0.1736(1) 0.0556(6) 1.000 . Uani d ? Zn1 0.1991(1) 0.38720(6) 0.6354(1) 0.0388(5) 1.000 . Uani d ? Zn2 0.0648(1) 0.09506(6) 0.3805(1) 0.0380(5) 1.000 . Uani d ? Cl1 0.351(1) 0.4890(5) 0.272(1) 0.35(1) 1.000 . Uani d ? Cl2 0.494(1) 0.4667(4) 0.142(1) 0.41(1) 1.000 . Uani d ? P1 0.3945(3) 0.2214(1) 0.7876(3) 0.038(1) 1.000 . Uani d ? P2 0.5998(3) 0.3455(1) 0.7683(3) 0.038(1) 1.000 . Uani d ? P3 -0.1215(3) 0.2653(1) 0.2268(3) 0.041(1) 1.000 . Uani d ? P4 -0.3332(3) 0.1427(1) 0.2458(3) 0.039(1) 1.000 . Uani d ? N1 0.2486(8) 0.3724(4) 0.7651(9) 0.037(4) 1.000 . Uani d ? N2 0.3069(9) 0.3491(4) 0.5818(8) 0.042(4) 1.000 . Uani d ? N3 0.1491(9) 0.4027(4) 0.5045(8) 0.044(4) 1.000 . Uani d ? N4 0.0848(8) 0.4225(4) 0.6884(8) 0.039(4) 1.000 . Uani d ? N5 0.0236(8) 0.1142(4) 0.2513(8) 0.038(4) 1.000 . Uani d ? N6 -0.0456(8) 0.1347(4) 0.4337(8) 0.039(4) 1.000 . Uani d ? N7 0.1060(9) 0.0755(4) 0.5107(9) 0.053(4) 1.000 . Uani d ? N8 0.1824(8) 0.0610(4) 0.3274(9) 0.040(4) 1.000 . Uani d ? C1 0.217(1) 0.3928(6) 0.846(1) 0.051(5) 1.000 . Uani d ? C2 0.274(1) 0.3772(6) 0.919(1) 0.047(6) 1.000 . Uani d ? C3 0.343(1) 0.3476(6) 0.884(1) 0.046(5) 1.000 . Uani d ? C4 0.330(1) 0.3443(5) 0.787(1) 0.039(5) 1.000 . Uani d ? C5 0.3872(9) 0.3185(5) 0.7256(9) 0.027(4) 1.000 . Uani d ? C6 0.372(1) 0.3222(5) 0.632(1) 0.035(5) 1.000 . Uani d ? C7 0.429(1) 0.2956(6) 0.570(1) 0.058(6) 1.000 . Uani d ? C8 0.402(1) 0.3097(5) 0.483(1) 0.050(5) 1.000 . Uani d ? C9 0.329(1) 0.3430(5) 0.490(1) 0.037(4) 1.000 . Uani d ? C10 0.281(1) 0.3652(5) 0.417(1) 0.044(5) 1.000 . Uani d ? C11 0.199(1) 0.3925(5) 0.422(1) 0.050(5) 1.000 . Uani d ? C12 0.145(1) 0.4153(7) 0.348(1) 0.066(6) 1.000 . Uani d ? C13 0.065(1) 0.4355(7) 0.385(1) 0.065(6) 1.000 . Uani d ? C14 0.065(1) 0.4270(6) 0.482(1) 0.055(6) 1.000 . Uani d ? C15 -0.003(1) 0.4433(6) 0.546(1) 0.057(6) 1.000 . Uani d ? C16 0.006(1) 0.4422(5) 0.639(1) 0.047(5) 1.000 . Uani d ? C17 -0.063(1) 0.4615(6) 0.705(2) 0.065(7) 1.000 . Uani d ? C18 -0.022(1) 0.4563(6) 0.788(1) 0.054(6) 1.000 . Uani d ? C19 0.067(1) 0.4344(5) 0.782(1) 0.043(5) 1.000 . Uani d ? C20 0.133(1) 0.4218(5) 0.852(1) 0.038(5) 1.000 . Uani d ? C21 0.064(1) 0.0989(5) 0.1696(9) 0.036(4) 1.000 . Uani d ? C22 0.004(1) 0.1172(5) 0.091(1) 0.042(5) 1.000 . Uani d ? C23 -0.065(1) 0.1445(5) 0.130(1) 0.044(5) 1.000 . Uani d ? C24 -0.054(1) 0.1427(5) 0.229(1) 0.033(5) 1.000 . Uani d ? C25 -0.117(1) 0.1653(5) 0.289(1) 0.039(5) 1.000 . Uani d ? C26 -0.108(1) 0.1629(5) 0.387(1) 0.038(5) 1.000 . Uani d ? C27 -0.164(1) 0.1865(5) 0.451(1) 0.039(5) 1.000 . Uani d ? C28 -0.143(1) 0.1705(6) 0.537(1) 0.054(5) 1.000 . Uani d ? C29 -0.067(1) 0.1372(6) 0.527(1) 0.050(5) 1.000 . Uani d ? C30 -0.023(1) 0.1127(6) 0.603(1) 0.048(5) 1.000 . Uani d ? C31 0.056(1) 0.0847(5) 0.593(1) 0.051(5) 1.000 . Uani d ? C32 0.104(1) 0.0615(7) 0.667(1) 0.072(7) 1.000 . Uani d ? C33 0.181(1) 0.0383(7) 0.631(1) 0.076(7) 1.000 . Uani d ? C34 0.182(1) 0.0470(6) 0.533(1) 0.061(6) 1.000 . Uani d ? C35 0.249(1) 0.0309(5) 0.472(1) 0.053(5) 1.000 . Uani d ? C36 0.253(1) 0.0365(6) 0.377(1) 0.040(5) 1.000 . Uani d ? C37 0.321(1) 0.0174(6) 0.314(1) 0.050(5) 1.000 . Uani d ? C38 0.292(1) 0.0255(6) 0.230(1) 0.046(5) 1.000 . Uani d ? C39 0.202(1) 0.0563(5) 0.235(1) 0.040(5) 1.000 . Uani d ? C40 0.146(1) 0.0725(5) 0.162(1) 0.038(5) 1.000 . Uani d ? C41 0.372(2) 0.464(1) 0.170(4) 0.24(2) 1.000 . Uani d ? C101 0.323(1) 0.3562(6) 0.320(1) 0.054(6) 1.000 . Uani d ? C102 0.423(1) 0.3649(6) 0.304(1) 0.058(6) 1.000 . Uani d ? C103 0.465(1) 0.3532(6) 0.222(1) 0.070(6) 1.000 . Uani d ? C104 0.405(2) 0.3345(8) 0.153(1) 0.088(8) 1.000 . Uani d ? C105 0.303(2) 0.3260(8) 0.173(2) 0.087(8) 1.000 . Uani d ? C106 0.264(1) 0.3369(7) 0.253(1) 0.055(6) 1.000 . Uani d ? C111 0.278(1) 0.2224(5) 0.719(1) 0.037(5) 1.000 . Uani d ? C112 0.202(1) 0.2529(5) 0.747(1) 0.054(6) 1.000 . Uani d ? C113 0.113(1) 0.2534(6) 0.700(1) 0.068(7) 1.000 . Uani d ? C114 0.099(1) 0.2261(7) 0.623(1) 0.069(7) 1.000 . Uani d ? C115 0.171(1) 0.1976(8) 0.597(1) 0.067(7) 1.000 . Uani d ? C116 0.261(1) 0.1952(6) 0.644(1) 0.058(6) 1.000 . Uani d ? C121 0.351(1) 0.2098(6) 0.903(1) 0.041(5) 1.000 . Uani d ? C122 0.413(1) 0.2193(5) 0.979(1) 0.054(5) 1.000 . Uani d ? C123 0.383(1) 0.2114(7) 1.068(1) 0.074(7) 1.000 . Uani d ? C124 0.289(2) 0.1955(8) 1.086(1) 0.076(7) 1.000 . Uani d ? C125 0.226(1) 0.1861(6) 1.011(1) 0.074(7) 1.000 . Uani d ? C126 0.255(1) 0.1939(6) 0.923(1) 0.059(6) 1.000 . Uani d ? C131 0.450(1) 0.1705(5) 0.744(1) 0.039(5) 1.000 . Uani d ? C132 0.525(1) 0.1728(6) 0.682(1) 0.065(7) 1.000 . Uani d ? C133 0.565(1) 0.1345(8) 0.643(1) 0.079(8) 1.000 . Uani d ? C134 0.524(2) 0.0933(7) 0.659(1) 0.078(8) 1.000 . Uani d ? C135 0.452(2) 0.0907(7) 0.722(2) 0.086(8) 1.000 . Uani d ? C136 0.413(1) 0.1280(6) 0.766(1) 0.064(6) 1.000 . Uani d ? C201 0.121(1) 0.4433(6) 0.945(1) 0.056(6) 1.000 . Uani d ? C202 0.162(1) 0.4855(7) 0.960(1) 0.085(7) 1.000 . Uani d ? C203 0.147(2) 0.5059(8) 1.047(2) 0.103(9) 1.000 . Uani d ? C204 0.100(2) 0.486(1) 1.119(1) 0.11(1) 1.000 . Uani d ? C205 0.057(2) 0.4443(8) 1.100(2) 0.10(1) 1.000 . Uani d ? C206 0.072(2) 0.4235(7) 1.016(1) 0.090(8) 1.000 . Uani d ? C211 0.546(1) 0.3931(5) 0.699(1) 0.047(5) 1.000 . Uani d ? C212 0.481(1) 0.4209(6) 0.741(1) 0.052(6) 1.000 . Uani d ? C213 0.430(1) 0.4509(6) 0.694(2) 0.073(8) 1.000 . Uani d ? C214 0.444(2) 0.4554(7) 0.597(2) 0.080(8) 1.000 . Uani d ? C215 0.516(2) 0.4281(7) 0.556(1) 0.085(8) 1.000 . Uani d ? C216 0.569(1) 0.3962(5) 0.608(1) 0.049(5) 1.000 . Uani d ? C221 0.637(1) 0.3719(5) 0.877(1) 0.044(5) 1.000 . Uani d ? C222 0.636(1) 0.3466(6) 0.957(1) 0.046(5) 1.000 . Uani d ? C223 0.672(1) 0.3657(6) 1.040(1) 0.059(6) 1.000 . Uani d ? C224 0.707(2) 0.4097(7) 1.041(1) 0.082(8) 1.000 . Uani d ? C225 0.704(2) 0.4347(6) 0.960(1) 0.079(7) 1.000 . Uani d ? C226 0.671(1) 0.4152(6) 0.879(1) 0.054(6) 1.000 . Uani d ? C231 0.717(1) 0.3343(5) 0.710(1) 0.039(5) 1.000 . Uani d ? C232 0.716(1) 0.3035(6) 0.637(1) 0.060(6) 1.000 . Uani d ? C233 0.802(2) 0.2952(8) 0.589(1) 0.080(8) 1.000 . Uani d ? C234 0.886(2) 0.3149(8) 0.613(2) 0.096(9) 1.000 . Uani d ? C235 0.890(1) 0.3407(7) 0.688(1) 0.070(7) 1.000 . Uani d ? C236 0.805(1) 0.3529(6) 0.739(1) 0.053(6) 1.000 . Uani d ? C301 -0.063(1) 0.1199(6) 0.693(1) 0.055(6) 1.000 . Uani d ? C302 -0.158(1) 0.1047(8) 0.714(1) 0.085(8) 1.000 . Uani d ? C303 -0.203(1) 0.1136(9) 0.797(1) 0.093(8) 1.000 . Uani d ? C304 -0.153(2) 0.1367(9) 0.862(2) 0.100(9) 1.000 . Uani d ? C305 -0.054(2) 0.1542(7) 0.848(1) 0.077(7) 1.000 . Uani d ? C306 -0.016(1) 0.1446(7) 0.761(1) 0.064(7) 1.000 . Uani d ? C311 -0.004(1) 0.2617(5) 0.295(1) 0.037(5) 1.000 . Uani d ? C312 0.067(1) 0.2311(6) 0.269(1) 0.058(6) 1.000 . Uani d ? C313 0.155(1) 0.2278(5) 0.319(1) 0.054(5) 1.000 . Uani d ? C314 0.171(1) 0.2545(6) 0.396(1) 0.058(6) 1.000 . Uani d ? C315 0.097(1) 0.2854(7) 0.424(1) 0.057(5) 1.000 . Uani d ? C316 0.009(1) 0.2889(6) 0.3719(9) 0.040(4) 1.000 . Uani d ? C321 -0.079(1) 0.2760(5) 0.110(1) 0.043(5) 1.000 . Uani d ? C322 -0.144(1) 0.2679(6) 0.035(1) 0.066(7) 1.000 . Uani d ? C323 -0.110(1) 0.2761(9) -0.051(1) 0.086(8) 1.000 . Uani d ? C324 -0.017(1) 0.2921(8) -0.068(1) 0.079(7) 1.000 . Uani d ? C325 0.050(1) 0.2999(7) 0.004(1) 0.072(7) 1.000 . Uani d ? C326 0.017(1) 0.2916(8) 0.095(1) 0.070(7) 1.000 . Uani d ? C331 -0.176(1) 0.3184(5) 0.264(1) 0.047(5) 1.000 . Uani d ? C332 -0.251(1) 0.3180(6) 0.332(1) 0.064(7) 1.000 . Uani d ? C333 -0.283(2) 0.3567(8) 0.376(2) 0.088(9) 1.000 . Uani d ? C334 -0.253(2) 0.3957(9) 0.335(2) 0.12(1) 1.000 . Uani d ? C335 -0.175(2) 0.3963(8) 0.275(2) 0.091(9) 1.000 . Uani d ? C336 -0.141(2) 0.3591(5) 0.236(1) 0.065(7) 1.000 . Uani d ? C401 0.181(1) 0.0600(5) 0.067(1) 0.041(5) 1.000 . Uani d ? C402 0.119(1) 0.0362(5) 0.006(1) 0.052(5) 1.000 . Uani d ? C403 0.154(1) 0.0243(6) -0.081(1) 0.054(5) 1.000 . Uani d ? C404 0.248(1) 0.0365(8) -0.111(1) 0.070(7) 1.000 . Uani d ? C405 0.310(1) 0.0607(6) -0.049(1) 0.061(6) 1.000 . Uani d ? C406 0.276(1) 0.0725(5) 0.036(1) 0.045(5) 1.000 . Uani d ? C411 -0.286(1) 0.0953(5) 0.314(1) 0.037(5) 1.000 . Uani d ? C412 -0.211(1) 0.0666(6) 0.280(1) 0.053(6) 1.000 . Uani d ? C413 -0.168(2) 0.0319(6) 0.334(1) 0.059(6) 1.000 . Uani d ? C414 -0.201(1) 0.0277(6) 0.421(2) 0.067(7) 1.000 . Uani d ? C415 -0.270(2) 0.0555(7) 0.457(1) 0.074(7) 1.000 . Uani d ? C416 -0.318(1) 0.0890(5) 0.404(1) 0.064(6) 1.000 . Uani d ? C421 -0.366(1) 0.1169(6) 0.137(1) 0.046(5) 1.000 . Uani d ? C422 -0.364(1) 0.1422(5) 0.056(1) 0.049(5) 1.000 . Uani d ? C423 -0.393(1) 0.1232(7) -0.028(1) 0.060(6) 1.000 . Uani d ? C424 -0.419(1) 0.0771(8) -0.030(2) 0.089(9) 1.000 . Uani d ? C425 -0.417(2) 0.0529(7) 0.046(1) 0.081(8) 1.000 . Uani d ? C426 -0.395(1) 0.0722(6) 0.132(1) 0.061(7) 1.000 . Uani d ? C431 -0.452(1) 0.1549(5) 0.298(1) 0.041(5) 1.000 . Uani d ? C432 -0.455(1) 0.1859(6) 0.370(1) 0.067(6) 1.000 . Uani d ? C433 -0.539(1) 0.1913(6) 0.423(1) 0.065(6) 1.000 . Uani d ? C434 -0.627(1) 0.1676(7) 0.399(1) 0.066(7) 1.000 . Uani d ? C435 -0.623(2) 0.1392(7) 0.331(1) 0.075(7) 1.000 . Uani d ? C436 -0.535(1) 0.1329(6) 0.279(1) 0.060(6) 1.000 . Uani d ? H2 0.2665 0.3851 0.9822 0.056 1.000 . Uiso c ? H3 0.3917 0.3320 0.9197 0.055 1.000 . Uiso c ? H7 0.4756 0.2728 0.5857 0.070 1.000 . Uiso c ? H8 0.4292 0.2987 0.4272 0.060 1.000 . Uiso c ? H12 0.1624 0.4157 0.2852 0.079 1.000 . Uiso c ? H13 0.0173 0.4526 0.3514 0.078 1.000 . Uiso c ? H15 -0.0622 0.4566 0.5214 0.069 1.000 . Uiso c ? H17 -0.1250 0.4752 0.6905 0.078 1.000 . Uiso c ? H18 -0.0512 0.4663 0.8432 0.065 1.000 . Uiso c ? H22 0.0131 0.1112 0.0274 0.050 1.000 . Uiso c ? H23 -0.1134 0.1618 0.0969 0.053 1.000 . Uiso c ? H27 -0.2095 0.2100 0.4366 0.047 1.000 . Uiso c ? H28 -0.1730 0.1797 0.5923 0.065 1.000 . Uiso c ? H32 0.0846 0.0621 0.7294 0.086 1.000 . Uiso c ? H33 0.2261 0.0196 0.6644 0.091 1.000 . Uiso c ? H35 0.3014 0.0132 0.4983 0.064 1.000 . Uiso c ? H37 0.3797 0.0011 0.3310 0.059 1.000 . Uiso c ? H38 0.3217 0.0143 0.1756 0.055 1.000 . Uiso c ? H41b 0.3332 0.4783 0.1227 0.287 1.000 . Uiso c ? H41a 0.3525 0.4332 0.1729 0.287 1.000 . Uiso c ? H102 0.4624 0.3790 0.3502 0.070 1.000 . Uiso c ? H103 0.5340 0.3579 0.2117 0.084 1.000 . Uiso c ? H104 0.4307 0.3277 0.0936 0.105 1.000 . Uiso c ? H105 0.2621 0.3119 0.1281 0.104 1.000 . Uiso c ? H106 0.1946 0.3316 0.2634 0.066 1.000 . Uiso c ? H112 0.2133 0.2724 0.7979 0.065 1.000 . Uiso c ? H113 0.0601 0.2723 0.7193 0.081 1.000 . Uiso c ? H114 0.0386 0.2276 0.5885 0.083 1.000 . Uiso c ? H115 0.1599 0.1788 0.5452 0.080 1.000 . Uiso c ? H116 0.3109 0.1747 0.6253 0.069 1.000 . Uiso c ? H122 0.4775 0.2314 0.9693 0.064 1.000 . Uiso c ? H123 0.4283 0.2172 1.1178 0.088 1.000 . Uiso c ? H124 0.2674 0.1910 1.1474 0.092 1.000 . Uiso c ? H125 0.1612 0.1741 1.0211 0.089 1.000 . Uiso c ? H126 0.2095 0.1885 0.8736 0.071 1.000 . Uiso c ? H132 0.5512 0.2012 0.6657 0.078 1.000 . Uiso c ? H133 0.6217 0.1370 0.6051 0.094 1.000 . Uiso c ? H134 0.5459 0.0676 0.6265 0.094 1.000 . Uiso c ? H135 0.4261 0.0621 0.7376 0.103 1.000 . Uiso c ? H136 0.3612 0.1247 0.8100 0.077 1.000 . Uiso c ? H202 0.1983 0.5002 0.9136 0.102 1.000 . Uiso c ? H203 0.1720 0.5354 1.0551 0.123 1.000 . Uiso c ? H204 0.0960 0.4999 1.1778 0.130 1.000 . Uiso c ? H205 0.0170 0.4301 1.1453 0.123 1.000 . Uiso c ? H206 0.0464 0.3941 1.0072 0.108 1.000 . Uiso c ? H212 0.4715 0.4186 0.8055 0.063 1.000 . Uiso c ? H213 0.3837 0.4697 0.7245 0.088 1.000 . Uiso c ? H214 0.4063 0.4762 0.5616 0.096 1.000 . Uiso c ? H215 0.5288 0.4313 0.4918 0.102 1.000 . Uiso c ? H216 0.6180 0.3777 0.5810 0.059 1.000 . Uiso c ? H222 0.6108 0.3169 0.9562 0.055 1.000 . Uiso c ? H223 0.6723 0.3486 1.0952 0.071 1.000 . Uiso c ? H224 0.7319 0.4225 1.0962 0.098 1.000 . Uiso c ? H225 0.7260 0.4650 0.9603 0.095 1.000 . Uiso c ? H226 0.6712 0.4321 0.8238 0.065 1.000 . Uiso c ? H232 0.6557 0.2884 0.6211 0.072 1.000 . Uiso c ? H233 0.8011 0.2752 0.5378 0.096 1.000 . Uiso c ? H234 0.9443 0.3109 0.5767 0.114 1.000 . Uiso c ? H235 0.9534 0.3513 0.7093 0.084 1.000 . Uiso c ? H236 0.8081 0.3730 0.7894 0.064 1.000 . Uiso c ? H302 -0.1932 0.0876 0.6691 0.101 1.000 . Uiso c ? H303 -0.2695 0.1036 0.8081 0.111 1.000 . Uiso c ? H304 -0.1832 0.1415 0.9200 0.120 1.000 . Uiso c ? H305 -0.0176 0.1707 0.8930 0.093 1.000 . Uiso c ? H306 0.0478 0.1562 0.7466 0.076 1.000 . Uiso c ? H312 0.0545 0.2121 0.2181 0.070 1.000 . Uiso c ? H313 0.2052 0.2073 0.2997 0.064 1.000 . Uiso c ? H314 0.2315 0.2521 0.4296 0.069 1.000 . Uiso c ? H315 0.1075 0.3033 0.4771 0.068 1.000 . Uiso c ? H316 -0.0412 0.3096 0.3889 0.048 1.000 . Uiso c ? H322 -0.2098 0.2570 0.0451 0.080 1.000 . Uiso c ? H323 -0.1535 0.2704 -0.1020 0.103 1.000 . Uiso c ? H324 0.0023 0.2981 -0.1292 0.095 1.000 . Uiso c ? H325 0.1157 0.3103 -0.0070 0.086 1.000 . Uiso c ? H326 0.0601 0.2970 0.1464 0.084 1.000 . Uiso c ? H332 -0.2801 0.2902 0.3486 0.077 1.000 . Uiso c ? H333 -0.3226 0.3562 0.4293 0.106 1.000 . Uiso c ? H334 -0.2859 0.4229 0.3490 0.139 1.000 . Uiso c ? H335 -0.1455 0.4241 0.2593 0.110 1.000 . Uiso c ? H336 -0.0918 0.3606 0.1897 0.078 1.000 . Uiso c ? H402 0.0533 0.0281 0.0242 0.063 1.000 . Uiso c ? H403 0.1123 0.0073 -0.1214 0.065 1.000 . Uiso c ? H404 0.2704 0.0289 -0.1711 0.084 1.000 . Uiso c ? H405 0.3759 0.0689 -0.0663 0.074 1.000 . Uiso c ? H406 0.3177 0.0897 0.0754 0.055 1.000 . Uiso c ? H412 -0.1887 0.0707 0.2189 0.064 1.000 . Uiso c ? H413 -0.1189 0.0124 0.3106 0.071 1.000 . Uiso c ? H414 -0.1745 0.0044 0.4583 0.080 1.000 . Uiso c ? H415 -0.2877 0.0523 0.5197 0.089 1.000 . Uiso c ? H416 -0.3694 0.1067 0.4289 0.075 1.000 . Uiso c ? H422 -0.3427 0.1725 0.0578 0.059 1.000 . Uiso c ? H423 -0.3949 0.1406 -0.0826 0.072 1.000 . Uiso c ? H424 -0.4393 0.0637 -0.0864 0.106 1.000 . Uiso c ? H425 -0.4304 0.0217 0.0420 0.097 1.000 . Uiso c ? H426 -0.3998 0.0549 0.1864 0.073 1.000 . Uiso c ? H432 -0.3970 0.2034 0.3837 0.080 1.000 . Uiso c ? H433 -0.5385 0.2108 0.4746 0.078 1.000 . Uiso c ? H434 -0.6868 0.1721 0.4311 0.079 1.000 . Uiso c ? H435 -0.6804 0.1222 0.3161 0.090 1.000 . Uiso c ? H436 -0.5367 0.1123 0.2291 0.071 1.000 . Uiso c ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt1 0.0324(3) 0.0311(3) 0.0398(4) 0.0026(3) -0.0058(3) 0.0026(3) Pt2 0.0309(3) 0.0342(3) 0.0398(4) 0.0035(3) -0.0046(3) 0.0009(3) Br1 0.042(1) 0.043(1) 0.078(1) 0.0068(8) -0.0154(9) 0.0087(9) Br2 0.041(1) 0.051(1) 0.075(1) 0.0076(8) -0.0139(9) 0.007(1) Zn1 0.036(1) 0.038(1) 0.042(1) 0.0035(8) -0.0066(9) 0.0010(9) Zn2 0.037(1) 0.041(1) 0.035(1) 0.0053(8) -0.0059(8) -0.0001(8) Cl1 0.33(2) 0.21(1) 0.52(3) -0.12(1) 0.02(2) -0.10(2) Cl2 0.23(1) 0.21(1) 0.80(4) 0.06(1) 0.18(2) 0.22(2) P1 0.033(2) 0.036(2) 0.044(3) 0.001(2) -0.007(2) -0.003(2) P2 0.046(3) 0.033(2) 0.036(2) 0.003(2) -0.005(2) 0.001(2) P3 0.039(2) 0.041(2) 0.042(3) -0.006(2) -0.003(2) 0.001(2) P4 0.033(2) 0.040(3) 0.046(3) 0.004(2) 0.000(2) -0.007(2) N1 0.029(7) 0.033(7) 0.048(8) 0.006(6) -0.008(6) -0.001(7) N2 0.041(8) 0.046(8) 0.037(8) 0.011(7) -0.016(6) -0.017(7) N3 0.049(8) 0.039(7) 0.043(8) 0.020(6) -0.008(6) 0.004(6) N4 0.030(7) 0.049(8) 0.039(8) 0.008(6) -0.011(6) 0.010(7) N5 0.027(7) 0.052(9) 0.033(7) -0.002(6) -0.005(6) -0.007(7) N6 0.033(7) 0.050(8) 0.034(8) 0.009(6) 0.004(6) 0.011(6) N7 0.041(8) 0.060(9) 0.058(9) 0.016(7) -0.008(7) 0.006(7) N8 0.032(7) 0.030(7) 0.057(9) 0.004(6) 0.000(7) 0.006(7) C1 0.05(1) 0.06(1) 0.05(1) -0.010(9) -0.007(9) -0.009(9) C2 0.05(1) 0.05(1) 0.03(1) 0.006(9) -0.003(9) -0.002(8) C3 0.05(1) 0.06(1) 0.023(9) 0.021(9) 0.003(8) -0.007(8) C4 0.04(1) 0.028(9) 0.05(1) -0.003(8) -0.014(8) 0.015(8) C5 0.024(7) 0.043(9) 0.016(7) -0.003(7) 0.006(6) -0.004(7) C6 0.036(9) 0.026(9) 0.04(1) -0.005(7) 0.007(8) -0.007(8) C7 0.05(1) 0.08(2) 0.04(1) 0.02(1) -0.007(8) -0.01(1) C8 0.06(1) 0.05(1) 0.04(1) -0.000(8) -0.018(8) -0.022(8) C9 0.041(9) 0.039(9) 0.030(9) 0.008(7) -0.008(7) -0.001(7) C10 0.05(1) 0.027(8) 0.05(1) 0.004(8) -0.027(9) 0.006(8) C11 0.06(1) 0.05(1) 0.04(1) -0.011(9) -0.022(9) 0.017(8) C12 0.06(1) 0.09(2) 0.04(1) 0.01(1) 0.001(9) 0.01(1) C13 0.07(1) 0.09(1) 0.04(1) -0.01(1) -0.012(9) 0.02(1) C14 0.05(1) 0.06(1) 0.06(1) -0.000(9) -0.005(9) 0.03(1) C15 0.04(1) 0.07(1) 0.06(1) 0.010(9) -0.02(1) -0.00(1) C16 0.04(1) 0.04(1) 0.05(1) 0.006(8) -0.014(9) 0.006(9) C17 0.04(1) 0.06(1) 0.09(2) 0.019(9) 0.02(1) -0.01(1) C18 0.04(1) 0.05(1) 0.06(1) -0.005(9) 0.00(1) 0.00(1) C19 0.04(1) 0.05(1) 0.04(1) 0.002(8) -0.009(8) -0.002(8) C20 0.04(1) 0.04(1) 0.03(1) 0.009(8) 0.006(8) -0.010(8) C21 0.033(8) 0.05(1) 0.028(9) 0.009(7) 0.003(7) 0.006(8) C22 0.04(1) 0.04(1) 0.04(1) 0.007(8) 0.000(8) 0.002(8) C23 0.05(1) 0.034(9) 0.05(1) 0.004(8) -0.000(9) 0.012(8) C24 0.021(8) 0.029(9) 0.05(1) 0.001(7) 0.009(8) -0.005(8) C25 0.025(9) 0.021(8) 0.07(1) 0.007(7) -0.002(8) 0.017(8) C26 0.04(1) 0.04(1) 0.033(9) 0.006(8) -0.006(8) 0.011(8) C27 0.031(8) 0.043(9) 0.04(1) 0.018(7) 0.004(7) 0.001(7) C28 0.05(1) 0.06(1) 0.05(1) 0.015(9) 0.000(8) -0.017(9) C29 0.04(1) 0.06(1) 0.05(1) 0.002(8) 0.004(8) -0.011(9) C30 0.04(1) 0.09(1) 0.016(9) 0.02(1) -0.004(7) 0.005(9) C31 0.05(1) 0.05(1) 0.05(1) 0.008(9) -0.001(9) 0.004(8) C32 0.08(1) 0.08(1) 0.05(1) 0.03(1) -0.01(1) 0.02(1) C33 0.08(1) 0.07(1) 0.08(2) 0.04(1) -0.02(1) -0.01(1) C34 0.06(1) 0.08(1) 0.04(1) 0.02(1) 0.001(9) -0.00(1) C35 0.06(1) 0.05(1) 0.05(1) 0.024(9) -0.013(9) 0.006(9) C36 0.022(8) 0.04(1) 0.05(1) 0.000(7) -0.002(8) 0.004(9) C37 0.030(9) 0.06(1) 0.06(1) 0.019(8) -0.019(8) -0.010(9) C38 0.031(9) 0.04(1) 0.07(1) 0.007(8) -0.009(8) -0.027(9) C39 0.031(9) 0.04(1) 0.05(1) -0.016(8) 0.016(8) 0.003(8) C40 0.038(9) 0.04(1) 0.03(1) 0.004(7) -0.005(8) 0.017(8) C41 0.11(2) 0.17(4) 0.44(7) 0.07(3) 0.05(3) 0.11(4) C101 0.09(1) 0.05(1) 0.024(9) 0.00(1) -0.014(9) -0.002(8) C102 0.05(1) 0.06(1) 0.07(1) 0.010(9) 0.005(9) 0.00(1) C103 0.06(1) 0.08(1) 0.07(1) 0.01(1) 0.01(1) 0.00(1) C104 0.11(2) 0.12(2) 0.03(1) 0.04(2) -0.01(1) -0.01(1) C105 0.10(2) 0.09(2) 0.08(2) 0.02(1) -0.02(1) -0.00(1) C106 0.06(1) 0.07(1) 0.04(1) -0.01(1) 0.010(9) -0.00(1) C111 0.027(8) 0.04(1) 0.039(9) 0.002(7) -0.009(7) -0.000(8) C112 0.07(1) 0.032(9) 0.06(1) -0.010(9) -0.03(1) 0.016(9) C113 0.03(1) 0.06(1) 0.11(2) 0.009(9) -0.00(1) 0.00(1) C114 0.06(1) 0.08(1) 0.07(1) 0.00(1) -0.01(1) 0.02(1) C115 0.07(1) 0.09(2) 0.04(1) -0.01(1) -0.00(1) 0.00(1) C116 0.05(1) 0.07(1) 0.05(1) -0.01(1) -0.021(9) 0.01(1) C121 0.037(8) 0.05(1) 0.040(9) 0.005(9) -0.004(7) 0.014(9) C122 0.05(1) 0.06(1) 0.05(1) -0.003(8) -0.014(8) 0.008(9) C123 0.08(1) 0.09(2) 0.05(1) -0.01(1) -0.01(1) -0.01(1) C124 0.07(1) 0.11(2) 0.04(1) -0.01(1) 0.00(1) 0.01(1) C125 0.05(1) 0.07(1) 0.10(2) -0.02(1) 0.02(1) 0.01(1) C126 0.07(1) 0.07(1) 0.05(1) -0.03(1) 0.01(1) 0.014(9) C131 0.04(1) 0.04(1) 0.04(1) 0.013(8) 0.004(8) -0.007(8) C132 0.07(1) 0.05(1) 0.08(2) 0.00(1) 0.00(1) -0.02(1) C133 0.07(1) 0.09(2) 0.07(2) 0.01(1) -0.00(1) -0.04(1) C134 0.11(2) 0.05(1) 0.07(1) 0.00(1) 0.02(1) -0.02(1) C135 0.11(2) 0.04(1) 0.11(2) 0.00(1) 0.01(2) -0.02(1) C136 0.08(1) 0.05(1) 0.07(1) -0.00(1) 0.02(1) -0.01(1) C201 0.06(1) 0.06(1) 0.05(1) 0.02(1) -0.01(1) -0.00(1) C202 0.09(1) 0.08(2) 0.08(1) -0.03(1) 0.02(1) -0.02(1) C203 0.08(2) 0.13(2) 0.10(2) 0.03(1) -0.03(1) -0.08(2) C204 0.11(2) 0.18(3) 0.04(1) 0.06(2) -0.01(1) -0.04(2) C205 0.16(3) 0.09(2) 0.06(2) 0.02(2) 0.05(2) 0.01(1) C206 0.14(2) 0.06(1) 0.07(1) 0.01(1) 0.00(1) 0.01(1) C211 0.037(9) 0.04(1) 0.07(1) -0.015(8) -0.020(9) -0.014(9) C212 0.05(1) 0.03(1) 0.08(1) 0.013(9) -0.01(1) 0.01(1) C213 0.05(1) 0.04(1) 0.13(2) -0.02(1) 0.02(1) 0.01(1) C214 0.06(1) 0.04(1) 0.14(2) -0.02(1) -0.04(1) 0.00(1) C215 0.13(2) 0.05(1) 0.07(1) -0.01(1) -0.04(1) 0.00(1) C216 0.09(1) 0.033(9) 0.026(9) 0.001(9) -0.010(9) 0.010(8) C221 0.04(1) 0.04(1) 0.04(1) -0.004(8) -0.010(8) 0.003(8) C222 0.032(9) 0.05(1) 0.05(1) 0.012(8) -0.001(8) -0.012(9) C223 0.07(1) 0.06(1) 0.04(1) -0.01(1) 0.00(1) -0.01(1) C224 0.12(2) 0.08(2) 0.04(1) -0.02(1) -0.03(1) -0.02(1) C225 0.14(2) 0.04(1) 0.06(1) -0.03(1) -0.03(1) -0.00(1) C226 0.08(1) 0.05(1) 0.03(1) -0.01(1) 0.004(9) 0.007(8) C231 0.024(8) 0.04(1) 0.05(1) -0.001(7) -0.013(7) 0.010(8) C232 0.07(1) 0.08(1) 0.034(9) 0.00(1) 0.006(9) -0.011(9) C233 0.08(1) 0.11(2) 0.06(1) 0.02(1) 0.01(1) -0.02(1) C234 0.05(1) 0.12(2) 0.12(2) 0.03(1) 0.02(1) -0.04(2) C235 0.05(1) 0.07(1) 0.09(2) -0.01(1) 0.03(1) 0.01(1) C236 0.04(1) 0.04(1) 0.07(1) -0.008(9) 0.01(1) 0.01(1) C301 0.05(1) 0.08(1) 0.03(1) 0.00(1) -0.011(9) 0.01(1) C302 0.07(1) 0.15(2) 0.03(1) -0.02(1) 0.00(1) 0.01(1) C303 0.07(1) 0.17(2) 0.04(1) -0.01(1) 0.00(1) 0.02(1) C304 0.09(2) 0.13(2) 0.07(2) 0.02(2) 0.02(1) 0.01(2) C305 0.10(2) 0.09(2) 0.04(1) 0.01(1) -0.00(1) 0.01(1) C306 0.07(1) 0.08(2) 0.04(1) 0.01(1) -0.00(1) 0.01(1) C311 0.05(1) 0.031(9) 0.028(9) 0.002(7) -0.002(8) 0.013(7) C312 0.04(1) 0.05(1) 0.08(1) -0.003(9) -0.011(9) -0.01(1) C313 0.06(1) 0.05(1) 0.05(1) 0.001(9) -0.031(9) -0.001(8) C314 0.04(1) 0.07(1) 0.06(1) -0.000(9) -0.010(9) 0.02(1) C315 0.06(1) 0.06(1) 0.04(1) -0.02(1) -0.006(8) 0.01(1) C316 0.033(8) 0.05(1) 0.035(9) 0.001(9) 0.002(7) -0.004(9) C321 0.044(9) 0.05(1) 0.039(9) -0.010(8) -0.006(8) -0.004(8) C322 0.04(1) 0.10(2) 0.06(1) -0.01(1) 0.023(9) 0.01(1) C323 0.05(1) 0.16(2) 0.05(1) -0.01(1) -0.01(1) -0.01(1) C324 0.08(1) 0.10(2) 0.06(1) 0.01(1) 0.01(1) 0.02(1) C325 0.05(1) 0.10(2) 0.06(1) -0.01(1) -0.01(1) -0.01(1) C326 0.06(1) 0.10(2) 0.05(1) -0.02(1) -0.02(1) 0.00(1) C331 0.04(1) 0.05(1) 0.05(1) -0.001(8) -0.017(9) -0.002(9) C332 0.07(1) 0.07(1) 0.05(1) 0.01(1) -0.02(1) -0.01(1) C333 0.12(2) 0.08(2) 0.07(2) 0.04(2) 0.02(1) -0.01(1) C334 0.10(2) 0.08(2) 0.17(3) 0.03(2) -0.06(2) -0.03(2) C335 0.08(2) 0.07(2) 0.13(2) -0.02(1) -0.03(2) -0.01(2) C336 0.10(2) 0.02(1) 0.08(1) 0.00(1) -0.02(1) -0.005(9) C401 0.05(1) 0.035(9) 0.04(1) 0.024(8) -0.001(8) 0.009(7) C402 0.06(1) 0.040(9) 0.05(1) 0.000(8) -0.011(9) 0.001(8) C403 0.05(1) 0.08(1) 0.04(1) 0.004(9) -0.010(8) 0.003(9) C404 0.05(1) 0.13(2) 0.03(1) 0.04(1) 0.029(9) 0.04(1) C405 0.05(1) 0.08(1) 0.06(1) 0.005(9) 0.001(9) 0.02(1) C406 0.05(1) 0.06(1) 0.030(9) 0.004(8) 0.003(7) -0.005(8) C411 0.042(9) 0.029(9) 0.04(1) 0.012(7) -0.011(8) 0.002(7) C412 0.06(1) 0.05(1) 0.04(1) -0.01(1) -0.01(1) 0.00(1) C413 0.09(2) 0.04(1) 0.05(1) 0.01(1) 0.00(1) 0.012(9) C414 0.04(1) 0.05(1) 0.11(2) 0.009(9) -0.01(1) 0.02(1) C415 0.08(1) 0.05(1) 0.09(2) -0.00(1) 0.02(1) 0.03(1) C416 0.12(2) 0.025(9) 0.04(1) 0.00(1) -0.01(1) 0.001(8) C421 0.031(9) 0.07(1) 0.04(1) -0.008(8) 0.008(7) -0.007(9) C422 0.06(1) 0.05(1) 0.04(1) -0.014(9) 0.008(9) -0.002(9) C423 0.07(1) 0.07(1) 0.04(1) 0.02(1) 0.011(9) -0.00(1) C424 0.06(1) 0.10(2) 0.11(2) 0.02(1) -0.03(1) -0.06(2) C425 0.13(2) 0.06(1) 0.05(1) -0.01(1) -0.01(1) -0.00(1) C426 0.07(1) 0.04(1) 0.08(2) -0.01(1) -0.01(1) -0.02(1) C431 0.04(1) 0.05(1) 0.04(1) -0.002(8) 0.007(8) 0.015(8) C432 0.04(1) 0.07(1) 0.10(2) -0.010(9) 0.00(1) -0.03(1) C433 0.06(1) 0.06(1) 0.08(1) 0.033(9) 0.00(1) -0.01(1) C434 0.05(1) 0.07(1) 0.08(2) -0.01(1) 0.02(1) -0.00(1) C435 0.07(1) 0.05(1) 0.10(2) -0.02(1) -0.01(1) -0.02(1) C436 0.023(9) 0.07(1) 0.09(2) 0.002(9) 0.02(1) -0.02(1) #============================================================================== # REFINEMENT DATA _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack 0.0002(1) _refine_ls_number_reflns 6730 _refine_ls_number_parameters 1413 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0973 _refine_ls_R_factor_gt 0.0430 _refine_ls_wR_factor_all 0.0470 _refine_ls_wR_factor_ref 0.0420 _refine_ls_goodness_of_fit_all 1.502 _refine_ls_goodness_of_fit_ref 1.720 _refine_ls_shift/su_max 0.3700 _refine_ls_shift/su_mean 0.0244 _refine_diff_density_min -0.64 _refine_diff_density_max 2.78 #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 Br1 2.521(2) . . ? Pt1 P1 2.302(5) . . ? Pt1 P2 2.328(5) . . ? Pt1 C5 1.98(2) . . ? Pt2 Br2 2.521(2) . . ? Pt2 P3 2.327(5) . . ? Pt2 P4 2.316(5) . . ? Pt2 C25 2.02(2) . . ? Zn1 N1 2.04(2) . . ? Zn1 N2 2.00(2) . . ? Zn1 N3 2.06(2) . . ? Zn1 N4 2.02(2) . . ? Zn2 N5 2.03(2) . . ? Zn2 N6 2.05(2) . . ? Zn2 N7 2.05(2) . . ? Zn2 N8 2.04(2) . . ? Cl1 C41 1.70(6) . . ? Cl2 C41 1.69(4) . . ? P1 C111 1.84(2) . . ? P1 C121 1.81(2) . . ? P1 C131 1.81(2) . . ? P2 C211 1.88(2) . . ? P2 C221 1.83(2) . . ? P2 C231 1.83(2) . . ? P3 C311 1.85(2) . . ? P3 C321 1.83(2) . . ? P3 C331 1.84(2) . . ? P4 C411 1.84(2) . . ? P4 C421 1.81(2) . . ? P4 C431 1.81(2) . . ? N1 C1 1.40(2) . . ? N1 C4 1.41(2) . . ? N2 C6 1.38(2) . . ? N2 C9 1.38(2) . . ? N3 C11 1.41(3) . . ? N3 C14 1.38(2) . . ? N4 C16 1.40(2) . . ? N4 C19 1.42(2) . . ? N5 C21 1.38(2) . . ? N5 C24 1.38(2) . . ? N6 C26 1.36(2) . . ? N6 C29 1.39(2) . . ? N7 C31 1.40(2) . . ? N7 C34 1.37(3) . . ? N8 C36 1.39(2) . . ? N8 C39 1.38(3) . . ? C1 C2 1.38(3) . . ? C1 C20 1.42(3) . . ? C2 C3 1.38(3) . . ? C2 H2 0.95 . . no C3 C4 1.43(3) . . ? C3 H3 0.95 . . no C4 C5 1.41(3) . . ? C5 C6 1.38(2) . . ? C6 C7 1.43(3) . . ? C7 C8 1.37(3) . . ? C7 H7 0.95 . . no C8 C9 1.40(3) . . ? C8 H8 0.95 . . no C9 C10 1.40(2) . . ? C10 C11 1.38(3) . . ? C10 C101 1.54(3) . . ? C11 C12 1.46(3) . . ? C12 C13 1.33(3) . . ? C12 H12 0.95 . . no C13 C14 1.44(3) . . ? C13 H13 0.95 . . no C14 C15 1.39(3) . . ? C15 C16 1.36(3) . . ? C15 H15 0.95 . . no C16 C17 1.45(3) . . ? C17 C18 1.32(3) . . ? C17 H17 0.95 . . no C18 C19 1.37(3) . . ? C18 H18 0.95 . . no C19 C20 1.39(3) . . ? C20 C201 1.50(3) . . ? C21 C22 1.48(3) . . ? C21 C40 1.36(3) . . ? C22 C23 1.37(3) . . ? C22 H22 0.95 . . no C23 C24 1.45(3) . . ? C23 H23 0.95 . . no C24 C25 1.39(3) . . ? C25 C26 1.43(3) . . ? C26 C27 1.39(3) . . ? C27 C28 1.36(3) . . ? C27 H27 0.95 . . no C28 C29 1.43(3) . . ? C28 H28 0.95 . . no C29 C30 1.44(3) . . ? C30 C31 1.36(3) . . ? C30 C301 1.44(3) . . ? C31 C32 1.42(3) . . ? C32 C33 1.36(3) . . ? C32 H32 0.95 . . no C33 C34 1.45(3) . . ? C33 H33 0.95 . . no C34 C35 1.36(3) . . ? C35 C36 1.40(3) . . ? C35 H35 0.95 . . no C36 C37 1.42(3) . . ? C37 C38 1.30(3) . . ? C37 H37 0.95 . . no C38 C39 1.52(3) . . ? C38 H38 0.95 . . no C39 C40 1.38(3) . . ? C40 C401 1.52(3) . . ? C41 H41b 0.96 . . no C41 H41a 0.95 . . no C101 C102 1.38(3) . . ? C101 C106 1.39(3) . . ? C102 C103 1.38(3) . . ? C102 H102 0.95 . . no C103 C104 1.40(3) . . ? C103 H103 0.95 . . no C104 C105 1.42(4) . . ? C104 H104 0.95 . . no C105 C106 1.31(3) . . ? C105 H105 0.95 . . no C106 H106 0.95 . . no C111 C112 1.43(3) . . ? C111 C116 1.37(3) . . ? C112 C113 1.37(3) . . ? C112 H112 0.95 . . no C113 C114 1.39(3) . . ? C113 H113 0.95 . . no C114 C115 1.34(3) . . ? C114 H114 0.95 . . no C115 C116 1.38(3) . . ? C115 H115 0.95 . . no C116 H116 0.95 . . no C121 C122 1.40(2) . . ? C121 C126 1.41(3) . . ? C122 C123 1.38(3) . . ? C122 H122 0.95 . . no C123 C124 1.38(3) . . ? C123 H123 0.95 . . no C124 C125 1.40(3) . . ? C124 H124 0.95 . . no C125 C126 1.36(3) . . ? C125 H125 0.95 . . no C126 H126 0.95 . . no C131 C132 1.36(3) . . ? C131 C136 1.40(3) . . ? C132 C133 1.39(3) . . ? C132 H132 0.95 . . no C133 C134 1.37(4) . . ? C133 H133 0.95 . . no C134 C135 1.35(3) . . ? C134 H134 0.95 . . no C135 C136 1.39(3) . . ? C135 H135 0.95 . . no C136 H136 0.95 . . no C201 C202 1.39(3) . . ? C201 C206 1.37(3) . . ? C202 C203 1.41(3) . . ? C202 H202 0.95 . . no C203 C204 1.37(4) . . ? C203 H203 0.95 . . no C204 C205 1.41(4) . . ? C204 H204 0.95 . . no C205 C206 1.39(4) . . ? C205 H205 0.95 . . no C206 H206 0.95 . . no C211 C212 1.36(3) . . ? C211 C216 1.36(3) . . ? C212 C213 1.31(3) . . ? C212 H212 0.95 . . no C213 C214 1.43(4) . . ? C213 H213 0.95 . . no C214 C215 1.40(4) . . ? C214 H214 0.95 . . no C215 C216 1.40(3) . . ? C215 H215 0.95 . . no C216 H216 0.95 . . no C221 C222 1.38(3) . . ? C221 C226 1.37(3) . . ? C222 C223 1.41(3) . . ? C222 H222 0.95 . . no C223 C224 1.40(3) . . ? C223 H223 0.95 . . no C224 C225 1.39(3) . . ? C224 H224 0.95 . . no C225 C226 1.38(3) . . ? C225 H225 0.95 . . no C226 H226 0.95 . . no C231 C232 1.40(3) . . ? C231 C236 1.36(3) . . ? C232 C233 1.39(3) . . ? C232 H232 0.95 . . no C233 C234 1.31(3) . . ? C233 H233 0.95 . . no C234 C235 1.35(4) . . ? C234 H234 0.95 . . no C235 C236 1.41(3) . . ? C235 H235 0.95 . . no C236 H236 0.95 . . no C301 C302 1.38(3) . . ? C301 C306 1.37(3) . . ? C302 C303 1.39(3) . . ? C302 H302 0.95 . . no C303 C304 1.35(4) . . ? C303 H303 0.95 . . no C304 C305 1.44(4) . . ? C304 H304 0.95 . . no C305 C306 1.40(3) . . ? C305 H305 0.95 . . no C306 H306 0.95 . . no C311 C312 1.37(3) . . ? C311 C316 1.39(3) . . ? C312 C313 1.38(3) . . ? C312 H312 0.95 . . no C313 C314 1.39(3) . . ? C313 H313 0.95 . . no C314 C315 1.41(3) . . ? C314 H314 0.95 . . no C315 C316 1.39(2) . . ? C315 H315 0.95 . . no C316 H316 0.95 . . no C321 C322 1.40(3) . . ? C321 C326 1.38(3) . . ? C322 C323 1.36(3) . . ? C322 H322 0.95 . . no C323 C324 1.36(3) . . ? C323 H323 0.95 . . no C324 C325 1.39(3) . . ? C324 H324 0.95 . . no C325 C326 1.43(3) . . ? C325 H325 0.95 . . no C326 H326 0.95 . . no C331 C332 1.41(3) . . ? C331 C336 1.37(3) . . ? C332 C333 1.39(3) . . ? C332 H332 0.95 . . no C333 C334 1.37(4) . . ? C333 H333 0.95 . . no C334 C335 1.36(5) . . ? C334 H334 0.95 . . no C335 C336 1.33(4) . . ? C335 H335 0.95 . . no C336 H336 0.95 . . no C401 C402 1.39(3) . . ? C401 C406 1.40(3) . . ? C402 C403 1.41(3) . . ? C402 H402 0.95 . . no C403 C404 1.38(3) . . ? C403 H403 0.95 . . no C404 C405 1.42(3) . . ? C404 H404 0.95 . . no C405 C406 1.37(3) . . ? C405 H405 0.95 . . no C406 H406 0.95 . . no C411 C412 1.42(3) . . ? C411 C416 1.39(3) . . ? C412 C413 1.42(3) . . ? C412 H412 0.95 . . no C413 C414 1.34(3) . . ? C413 H413 0.95 . . no C414 C415 1.36(3) . . ? C414 H414 0.95 . . no C415 C416 1.41(3) . . ? C415 H415 0.95 . . no C416 H416 0.95 . . no C421 C422 1.40(3) . . ? C421 C426 1.39(3) . . ? C422 C423 1.39(3) . . ? C422 H422 0.95 . . no C423 C424 1.42(3) . . ? C423 H423 0.95 . . no C424 C425 1.31(4) . . ? C424 H424 0.95 . . no C425 C426 1.41(3) . . ? C425 H425 0.95 . . no C426 H426 0.95 . . no C431 C432 1.40(3) . . ? C431 C436 1.32(3) . . ? C432 C433 1.38(3) . . ? C432 H432 0.95 . . no C433 C434 1.41(3) . . ? C433 H433 0.95 . . no C434 C435 1.30(3) . . ? C434 H434 0.95 . . no C435 C436 1.41(3) . . ? C435 H435 0.95 . . no C436 H436 0.95 . . no #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Br1 Pt1 P1 91.3(1) . . . ? Br1 Pt1 P2 89.9(1) . . . ? Br1 Pt1 C5 177.9(5) . . . ? P1 Pt1 P2 178.4(2) . . . ? P1 Pt1 C5 90.2(5) . . . ? P2 Pt1 C5 88.5(5) . . . ? Br2 Pt2 P3 90.4(1) . . . ? Br2 Pt2 P4 89.7(1) . . . ? Br2 Pt2 C25 178.0(5) . . . ? P3 Pt2 P4 179.1(2) . . . ? P3 Pt2 C25 91.6(5) . . . ? P4 Pt2 C25 88.4(5) . . . ? N1 Zn1 N2 90.5(6) . . . ? N1 Zn1 N3 179.5(6) . . . ? N1 Zn1 N4 90.0(6) . . . ? N2 Zn1 N3 89.8(6) . . . ? N2 Zn1 N4 176.6(7) . . . ? N3 Zn1 N4 89.8(6) . . . ? N5 Zn2 N6 89.8(6) . . . ? N5 Zn2 N7 179.8(7) . . . ? N5 Zn2 N8 89.6(7) . . . ? N6 Zn2 N7 90.2(6) . . . ? N6 Zn2 N8 174.7(6) . . . ? N7 Zn2 N8 90.4(7) . . . ? Pt1 P1 C111 117.7(7) . . . ? Pt1 P1 C121 113.3(8) . . . ? Pt1 P1 C131 113.8(7) . . . ? C111 P1 C121 103.0(9) . . . ? C111 P1 C131 100(1) . . . ? C121 P1 C131 107(1) . . . ? Pt1 P2 C211 115.1(6) . . . ? Pt1 P2 C221 115.9(7) . . . ? Pt1 P2 C231 113.3(7) . . . ? C211 P2 C221 103.7(9) . . . ? C211 P2 C231 103(1) . . . ? C221 P2 C231 104.7(9) . . . ? Pt2 P3 C311 115.9(7) . . . ? Pt2 P3 C321 113.5(7) . . . ? Pt2 P3 C331 114.4(7) . . . ? C311 P3 C321 103.4(9) . . . ? C311 P3 C331 103.4(9) . . . ? C321 P3 C331 105(1) . . . ? Pt2 P4 C411 115.7(7) . . . ? Pt2 P4 C421 115.5(7) . . . ? Pt2 P4 C431 113.7(7) . . . ? C411 P4 C421 103(1) . . . ? C411 P4 C431 103.1(9) . . . ? C421 P4 C431 104.5(9) . . . ? Zn1 N1 C1 126(1) . . . ? Zn1 N1 C4 125(1) . . . ? C1 N1 C4 108(2) . . . ? Zn1 N2 C6 125(1) . . . ? Zn1 N2 C9 128(1) . . . ? C6 N2 C9 107(2) . . . ? Zn1 N3 C11 126(1) . . . ? Zn1 N3 C14 126(2) . . . ? C11 N3 C14 108(2) . . . ? Zn1 N4 C16 127(1) . . . ? Zn1 N4 C19 129(1) . . . ? C16 N4 C19 104(2) . . . ? Zn2 N5 C21 127(1) . . . ? Zn2 N5 C24 126(1) . . . ? C21 N5 C24 107(2) . . . ? Zn2 N6 C26 128(1) . . . ? Zn2 N6 C29 124(1) . . . ? C26 N6 C29 108(2) . . . ? Zn2 N7 C31 127(1) . . . ? Zn2 N7 C34 126(2) . . . ? C31 N7 C34 106(2) . . . ? Zn2 N8 C36 126(2) . . . ? Zn2 N8 C39 125(1) . . . ? C36 N8 C39 108(2) . . . ? N1 C1 C2 109(2) . . . ? N1 C1 C20 124(2) . . . ? C2 C1 C20 126(2) . . . ? C1 C2 C3 107(2) . . . ? C1 C2 H2 126.3 . . . no C3 C2 H2 126.3 . . . no C2 C3 C4 110(2) . . . ? C2 C3 H3 125.1 . . . no C4 C3 H3 125.2 . . . no N1 C4 C3 105(2) . . . ? N1 C4 C5 128(2) . . . ? C3 C4 C5 127(2) . . . ? Pt1 C5 C4 117(1) . . . ? Pt1 C5 C6 123(1) . . . ? C4 C5 C6 120(2) . . . ? N2 C6 C5 131(2) . . . ? N2 C6 C7 109(2) . . . ? C5 C6 C7 120(2) . . . ? C6 C7 C8 106(2) . . . ? C6 C7 H7 127.1 . . . no C8 C7 H7 127.0 . . . no C7 C8 C9 109(2) . . . ? C7 C8 H8 125.5 . . . no C9 C8 H8 125.6 . . . no N2 C9 C8 109(2) . . . ? N2 C9 C10 125(2) . . . ? C8 C9 C10 126(2) . . . ? C9 C10 C11 126(2) . . . ? C9 C10 C101 116(2) . . . ? C11 C10 C101 118(2) . . . ? N3 C11 C10 125(2) . . . ? N3 C11 C12 107(2) . . . ? C10 C11 C12 129(2) . . . ? C11 C12 C13 108(2) . . . ? C11 C12 H12 126.1 . . . no C13 C12 H12 125.9 . . . no C12 C13 C14 109(2) . . . ? C12 C13 H13 125.5 . . . no C14 C13 H13 125.5 . . . no N3 C14 C13 108(2) . . . ? N3 C14 C15 125(2) . . . ? C13 C14 C15 127(2) . . . ? C14 C15 C16 127(2) . . . ? C14 C15 H15 116.5 . . . no C16 C15 H15 116.5 . . . no N4 C16 C15 125(2) . . . ? N4 C16 C17 108(2) . . . ? C15 C16 C17 126(2) . . . ? C16 C17 C18 107(2) . . . ? C16 C17 H17 126.5 . . . no C18 C17 H17 126.4 . . . no C17 C18 C19 110(2) . . . ? C17 C18 H18 124.8 . . . no C19 C18 H18 124.9 . . . no N4 C19 C18 109(2) . . . ? N4 C19 C20 121(2) . . . ? C18 C19 C20 129(2) . . . ? C1 C20 C19 128(2) . . . ? C1 C20 C201 114(2) . . . ? C19 C20 C201 118(2) . . . ? N5 C21 C22 109(2) . . . ? N5 C21 C40 125(2) . . . ? C22 C21 C40 125(2) . . . ? C21 C22 C23 105(2) . . . ? C21 C22 H22 127.4 . . . no C23 C22 H22 127.4 . . . no C22 C23 C24 109(2) . . . ? C22 C23 H23 125.6 . . . no C24 C23 H23 125.6 . . . no N5 C24 C23 109(2) . . . ? N5 C24 C25 128(2) . . . ? C23 C24 C25 123(2) . . . ? Pt2 C25 C24 120(2) . . . ? Pt2 C25 C26 116(2) . . . ? C24 C25 C26 124(2) . . . ? N6 C26 C25 125(2) . . . ? N6 C26 C27 108(2) . . . ? C25 C26 C27 127(2) . . . ? C26 C27 C28 109(2) . . . ? C26 C27 H27 125.6 . . . no C28 C27 H27 125.6 . . . no C27 C28 C29 107(2) . . . ? C27 C28 H28 126.4 . . . no C29 C28 H28 126.4 . . . no N6 C29 C28 107(2) . . . ? N6 C29 C30 129(2) . . . ? C28 C29 C30 124(2) . . . ? C29 C30 C31 123(2) . . . ? C29 C30 C301 118(2) . . . ? C31 C30 C301 119(2) . . . ? N7 C31 C30 126(2) . . . ? N7 C31 C32 109(2) . . . ? C30 C31 C32 124(2) . . . ? C31 C32 C33 108(2) . . . ? C31 C32 H32 126.2 . . . no C33 C32 H32 126.2 . . . no C32 C33 C34 107(2) . . . ? C32 C33 H33 126.2 . . . no C34 C33 H33 126.3 . . . no N7 C34 C33 109(2) . . . ? N7 C34 C35 124(2) . . . ? C33 C34 C35 126(2) . . . ? C34 C35 C36 130(2) . . . ? C34 C35 H35 115.2 . . . no C36 C35 H35 115.2 . . . no N8 C36 C35 123(2) . . . ? N8 C36 C37 109(2) . . . ? C35 C36 C37 128(2) . . . ? C36 C37 C38 110(2) . . . ? C36 C37 H37 125.1 . . . no C38 C37 H37 125.1 . . . no C37 C38 C39 107(2) . . . ? C37 C38 H38 126.3 . . . no C39 C38 H38 126.4 . . . no N8 C39 C38 106(2) . . . ? N8 C39 C40 127(2) . . . ? C38 C39 C40 127(2) . . . ? C21 C40 C39 125(2) . . . ? C21 C40 C401 118(2) . . . ? C39 C40 C401 116(2) . . . ? Cl1 C41 Cl2 111(4) . . . ? Cl1 C41 H41b 109.1 . . . no Cl1 C41 H41a 109.8 . . . no Cl2 C41 H41b 108.9 . . . no Cl2 C41 H41a 109.5 . . . no H41b C41 H41a 108.7 . . . no C10 C101 C102 119(2) . . . ? C10 C101 C106 120(2) . . . ? C102 C101 C106 120(2) . . . ? C101 C102 C103 121(2) . . . ? C101 C102 H102 119.6 . . . no C103 C102 H102 119.6 . . . no C102 C103 C104 119(2) . . . ? C102 C103 H103 120.4 . . . no C104 C103 H103 120.3 . . . no C103 C104 C105 118(2) . . . ? C103 C104 H104 121.2 . . . no C105 C104 H104 121.2 . . . no C104 C105 C106 123(3) . . . ? C104 C105 H105 118.5 . . . no C106 C105 H105 118.8 . . . no C101 C106 C105 119(2) . . . ? C101 C106 H106 120.5 . . . no C105 C106 H106 120.2 . . . no P1 C111 C112 117(2) . . . ? P1 C111 C116 123(2) . . . ? C112 C111 C116 120(2) . . . ? C111 C112 C113 119(2) . . . ? C111 C112 H112 120.6 . . . no C113 C112 H112 120.5 . . . no C112 C113 C114 120(2) . . . ? C112 C113 H113 120.2 . . . no C114 C113 H113 120.0 . . . no C113 C114 C115 121(2) . . . ? C113 C114 H114 119.7 . . . no C115 C114 H114 119.5 . . . no C114 C115 C116 121(2) . . . ? C114 C115 H115 119.5 . . . no C116 C115 H115 119.4 . . . no C111 C116 C115 120(2) . . . ? C111 C116 H116 120.1 . . . no C115 C116 H116 120.1 . . . no P1 C121 C122 120(2) . . . ? P1 C121 C126 124(2) . . . ? C122 C121 C126 116(2) . . . ? C121 C122 C123 122(2) . . . ? C121 C122 H122 118.9 . . . no C123 C122 H122 119.0 . . . no C122 C123 C124 121(2) . . . ? C122 C123 H123 119.5 . . . no C124 C123 H123 119.6 . . . no C123 C124 C125 118(2) . . . ? C123 C124 H124 121.1 . . . no C125 C124 H124 121.2 . . . no C124 C125 C126 121(2) . . . ? C124 C125 H125 119.4 . . . no C126 C125 H125 119.4 . . . no C121 C126 C125 122(2) . . . ? C121 C126 H126 119.1 . . . no C125 C126 H126 119.0 . . . no P1 C131 C132 120(2) . . . ? P1 C131 C136 122(2) . . . ? C132 C131 C136 118(2) . . . ? C131 C132 C133 121(3) . . . ? C131 C132 H132 119.3 . . . no C133 C132 H132 119.5 . . . no C132 C133 C134 121(3) . . . ? C132 C133 H133 119.2 . . . no C134 C133 H133 119.4 . . . no C133 C134 C135 117(3) . . . ? C133 C134 H134 121.3 . . . no C135 C134 H134 121.4 . . . no C134 C135 C136 123(3) . . . ? C134 C135 H135 118.5 . . . no C136 C135 H135 118.5 . . . no C131 C136 C135 119(2) . . . ? C131 C136 H136 120.4 . . . no C135 C136 H136 120.4 . . . no C20 C201 C202 119(2) . . . ? C20 C201 C206 123(2) . . . ? C202 C201 C206 118(2) . . . ? C201 C202 C203 119(3) . . . ? C201 C202 H202 120.6 . . . no C203 C202 H202 120.7 . . . no C202 C203 C204 125(3) . . . ? C202 C203 H203 117.6 . . . no C204 C203 H203 117.8 . . . no C203 C204 C205 115(3) . . . ? C203 C204 H204 122.5 . . . no C205 C204 H204 122.3 . . . no C204 C205 C206 121(3) . . . ? C204 C205 H205 119.6 . . . no C206 C205 H205 119.8 . . . no C201 C206 C205 123(3) . . . ? C201 C206 H206 118.4 . . . no C205 C206 H206 118.4 . . . no P2 C211 C212 118(2) . . . ? P2 C211 C216 119(2) . . . ? C212 C211 C216 123(2) . . . ? C211 C212 C213 121(3) . . . ? C211 C212 H212 119.5 . . . no C213 C212 H212 119.3 . . . no C212 C213 C214 120(3) . . . ? C212 C213 H213 120.0 . . . no C214 C213 H213 120.0 . . . no C213 C214 C215 118(3) . . . ? C213 C214 H214 121.0 . . . no C215 C214 H214 121.0 . . . no C214 C215 C216 121(3) . . . ? C214 C215 H215 119.7 . . . no C216 C215 H215 119.8 . . . no C211 C216 C215 117(2) . . . ? C211 C216 H216 121.6 . . . no C215 C216 H216 121.6 . . . no P2 C221 C222 119(2) . . . ? P2 C221 C226 121(2) . . . ? C222 C221 C226 121(2) . . . ? C221 C222 C223 119(2) . . . ? C221 C222 H222 120.5 . . . no C223 C222 H222 120.5 . . . no C222 C223 C224 120(2) . . . ? C222 C223 H223 120.0 . . . no C224 C223 H223 120.0 . . . no C223 C224 C225 120(2) . . . ? C223 C224 H224 120.2 . . . no C225 C224 H224 120.1 . . . no C224 C225 C226 120(2) . . . ? C224 C225 H225 120.3 . . . no C226 C225 H225 120.2 . . . no C221 C226 C225 121(2) . . . ? C221 C226 H226 119.3 . . . no C225 C226 H226 119.4 . . . no P2 C231 C232 118(2) . . . ? P2 C231 C236 122(2) . . . ? C232 C231 C236 120(2) . . . ? C231 C232 C233 120(2) . . . ? C231 C232 H232 120.1 . . . no C233 C232 H232 120.0 . . . no C232 C233 C234 120(2) . . . ? C232 C233 H233 120.0 . . . no C234 C233 H233 119.8 . . . no C233 C234 C235 120(3) . . . ? C233 C234 H234 120.1 . . . no C235 C234 H234 119.9 . . . no C234 C235 C236 123(2) . . . ? C234 C235 H235 118.4 . . . no C236 C235 H235 118.3 . . . no C231 C236 C235 116(2) . . . ? C231 C236 H236 122.0 . . . no C235 C236 H236 122.1 . . . no C30 C301 C302 120(2) . . . ? C30 C301 C306 124(2) . . . ? C302 C301 C306 116(2) . . . ? C301 C302 C303 123(3) . . . ? C301 C302 H302 118.7 . . . no C303 C302 H302 118.7 . . . no C302 C303 C304 119(3) . . . ? C302 C303 H303 120.4 . . . no C304 C303 H303 120.5 . . . no C303 C304 C305 123(3) . . . ? C303 C304 H304 118.6 . . . no C305 C304 H304 118.8 . . . no C304 C305 C306 113(3) . . . ? C304 C305 H305 123.2 . . . no C306 C305 H305 123.4 . . . no C301 C306 C305 126(3) . . . ? C301 C306 H306 116.9 . . . no C305 C306 H306 117.0 . . . no P3 C311 C312 119(2) . . . ? P3 C311 C316 120(2) . . . ? C312 C311 C316 122(2) . . . ? C311 C312 C313 120(2) . . . ? C311 C312 H312 119.9 . . . no C313 C312 H312 120.0 . . . no C312 C313 C314 120(2) . . . ? C312 C313 H313 120.2 . . . no C314 C313 H313 120.2 . . . no C313 C314 C315 121(2) . . . ? C313 C314 H314 119.6 . . . no C315 C314 H314 119.7 . . . no C314 C315 C316 119(2) . . . ? C314 C315 H315 120.7 . . . no C316 C315 H315 120.7 . . . no C311 C316 C315 119(2) . . . ? C311 C316 H316 120.4 . . . no C315 C316 H316 120.4 . . . no P3 C321 C322 119(2) . . . ? P3 C321 C326 120(2) . . . ? C322 C321 C326 121(2) . . . ? C321 C322 C323 118(2) . . . ? C321 C322 H322 121.1 . . . no C323 C322 H322 121.0 . . . no C322 C323 C324 123(2) . . . ? C322 C323 H323 118.6 . . . no C324 C323 H323 118.5 . . . no C323 C324 C325 121(2) . . . ? C323 C324 H324 119.7 . . . no C325 C324 H324 119.6 . . . no C324 C325 C326 118(2) . . . ? C324 C325 H325 121.2 . . . no C326 C325 H325 121.2 . . . no C321 C326 C325 120(2) . . . ? C321 C326 H326 120.0 . . . no C325 C326 H326 119.9 . . . no P3 C331 C332 119(2) . . . ? P3 C331 C336 122(2) . . . ? C332 C331 C336 118(2) . . . ? C331 C332 C333 122(3) . . . ? C331 C332 H332 118.8 . . . no C333 C332 H332 118.8 . . . no C332 C333 C334 115(3) . . . ? C332 C333 H333 122.7 . . . no C334 C333 H333 122.7 . . . no C333 C334 C335 121(3) . . . ? C333 C334 H334 119.4 . . . no C335 C334 H334 119.4 . . . no C334 C335 C336 122(3) . . . ? C334 C335 H335 119.1 . . . no C336 C335 H335 119.0 . . . no C331 C336 C335 120(3) . . . ? C331 C336 H336 120.2 . . . no C335 C336 H336 120.2 . . . no C40 C401 C402 121(2) . . . ? C40 C401 C406 121(2) . . . ? C402 C401 C406 118(2) . . . ? C401 C402 C403 119(2) . . . ? C401 C402 H402 120.3 . . . no C403 C402 H402 120.4 . . . no C402 C403 C404 122(2) . . . ? C402 C403 H403 118.9 . . . no C404 C403 H403 118.9 . . . no C403 C404 C405 117(2) . . . ? C403 C404 H404 121.3 . . . no C405 C404 H404 121.2 . . . no C404 C405 C406 120(2) . . . ? C404 C405 H405 119.9 . . . no C406 C405 H405 119.7 . . . no C401 C406 C405 122(2) . . . ? C401 C406 H406 118.8 . . . no C405 C406 H406 118.9 . . . no P4 C411 C412 121(2) . . . ? P4 C411 C416 120(2) . . . ? C412 C411 C416 118(2) . . . ? C411 C412 C413 122(2) . . . ? C411 C412 H412 118.9 . . . no C413 C412 H412 119.0 . . . no C412 C413 C414 117(2) . . . ? C412 C413 H413 121.5 . . . no C414 C413 H413 121.5 . . . no C413 C414 C415 123(3) . . . ? C413 C414 H414 118.7 . . . no C415 C414 H414 118.7 . . . no C414 C415 C416 122(3) . . . ? C414 C415 H415 119.0 . . . no C416 C415 H415 119.0 . . . no C411 C416 C415 118(2) . . . ? C411 C416 H416 121.1 . . . no C415 C416 H416 121.0 . . . no P4 C421 C422 120(2) . . . ? P4 C421 C426 121(2) . . . ? C422 C421 C426 119(2) . . . ? C421 C422 C423 120(2) . . . ? C421 C422 H422 119.8 . . . no C423 C422 H422 119.9 . . . no C422 C423 C424 119(2) . . . ? C422 C423 H423 120.6 . . . no C424 C423 H423 120.7 . . . no C423 C424 C425 121(3) . . . ? C423 C424 H424 119.5 . . . no C425 C424 H424 119.5 . . . no C424 C425 C426 121(3) . . . ? C424 C425 H425 119.4 . . . no C426 C425 H425 119.4 . . . no C421 C426 C425 120(2) . . . ? C421 C426 H426 120.2 . . . no C425 C426 H426 120.2 . . . no P4 C431 C432 118(2) . . . ? P4 C431 C436 124(2) . . . ? C432 C431 C436 117(2) . . . ? C431 C432 C433 121(2) . . . ? C431 C432 H432 119.4 . . . no C433 C432 H432 119.5 . . . no C432 C433 C434 119(2) . . . ? C432 C433 H433 120.4 . . . no C434 C433 H433 120.4 . . . no C433 C434 C435 118(2) . . . ? C433 C434 H434 120.9 . . . no C435 C434 H434 120.7 . . . no C434 C435 C436 122(2) . . . ? C434 C435 H435 118.8 . . . no C436 C435 H435 118.9 . . . no C431 C436 C435 122(2) . . . ? C431 C436 H436 119.2 . . . no C435 C436 H436 119.2 . . . 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 N4 C413 3.47(3) . 2_556 no N4 C235 3.57(3) . 1_455 no N8 C17 3.41(3) . 2_546 no N8 C435 3.51(3) . 1_655 no C10 C315 3.43(3) . . no C11 C315 3.48(3) . . no C16 C413 3.47(3) . 2_556 no C16 C235 3.48(3) . 1_455 no C17 C39 3.51(3) . 2_556 no C17 C36 3.58(3) . 2_556 no C36 C435 3.56(3) . 1_655 no C41 C102 3.60(5) . . no C106 C314 3.46(3) . . no C114 C315 3.39(3) . . no C114 C306 3.52(3) . . no C114 C314 3.55(3) . . no C115 C314 3.38(3) . . no C125 C406 3.48(3) . 1_556 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 P1 C111 C112 . . . . -69(2) no Pt1 P1 C111 C116 . . . . 112(2) no Pt1 P1 C121 C122 . . . . -33(2) no Pt1 P1 C121 C126 . . . . 143(2) no Pt1 P1 C131 C132 . . . . -24(2) no Pt1 P1 C131 C136 . . . . 162(2) no Pt1 P2 C211 C212 . . . . 82(2) no Pt1 P2 C211 C216 . . . . -94(2) no Pt1 P2 C221 C222 . . . . 23(2) no Pt1 P2 C221 C226 . . . . -161(2) no Pt1 P2 C231 C232 . . . . 36(2) no Pt1 P2 C231 C236 . . . . -141(2) no Pt1 C5 C4 N1 . . . . 180(1) no Pt1 C5 C4 C3 . . . . 0(3) no Pt1 C5 C6 N2 . . . . -172(2) no Pt1 C5 C6 C7 . . . . 8(3) no Pt2 P3 C311 C312 . . . . 68(2) no Pt2 P3 C311 C316 . . . . -110(2) no Pt2 P3 C321 C322 . . . . 35(2) no Pt2 P3 C321 C326 . . . . -145(2) no Pt2 P3 C331 C332 . . . . 29(2) no Pt2 P3 C331 C336 . . . . -158(2) no Pt2 P4 C411 C412 . . . . -75(2) no Pt2 P4 C411 C416 . . . . 100(2) no Pt2 P4 C421 C422 . . . . -26(2) no Pt2 P4 C421 C426 . . . . 156(2) no Pt2 P4 C431 C432 . . . . -36(2) no Pt2 P4 C431 C436 . . . . 152(2) no Pt2 C25 C24 N5 . . . . -178(2) no Pt2 C25 C24 C23 . . . . -2(3) no Pt2 C25 C26 N6 . . . . 172(2) no Pt2 C25 C26 C27 . . . . -4(3) no Br1 Pt1 P1 C111 . . . . -162.5(8) no Br1 Pt1 P1 C121 . . . . 77.3(7) no Br1 Pt1 P1 C131 . . . . -45.7(8) no Br1 Pt1 P2 C211 . . . . 168.0(8) no Br1 Pt1 P2 C221 . . . . -70.7(7) no Br1 Pt1 P2 C231 . . . . 50.3(7) no Br1 Pt1 C5 C4 . . . . -127(13) no Br1 Pt1 C5 C6 . . . . 46(15) no Br2 Pt2 P3 C311 . . . . 162.8(8) no Br2 Pt2 P3 C321 . . . . -77.8(8) no Br2 Pt2 P3 C331 . . . . 42.5(8) no Br2 Pt2 P4 C411 . . . . -166.4(7) no Br2 Pt2 P4 C421 . . . . 73.4(8) no Br2 Pt2 P4 C431 . . . . -47.4(7) no Br2 Pt2 C25 C24 . . . . 92(19) no Br2 Pt2 C25 C26 . . . . -89(19) no Zn1 N1 C1 C2 . . . . -174(1) no Zn1 N1 C1 C20 . . . . 11(3) no Zn1 N1 C4 C3 . . . . 174(1) no Zn1 N1 C4 C5 . . . . -5(3) no Zn1 N2 C6 C5 . . . . -8(3) no Zn1 N2 C6 C7 . . . . 172(1) no Zn1 N2 C9 C8 . . . . -173(1) no Zn1 N2 C9 C10 . . . . 4(3) no Zn1 N3 C11 C10 . . . . 9(3) no Zn1 N3 C11 C12 . . . . -172(1) no Zn1 N3 C14 C13 . . . . 172(1) no Zn1 N3 C14 C15 . . . . -3(3) no Zn1 N4 C16 C15 . . . . -5(3) no Zn1 N4 C16 C17 . . . . 176(2) no Zn1 N4 C19 C18 . . . . -177(2) no Zn1 N4 C19 C20 . . . . -0(3) no Zn2 N5 C21 C22 . . . . 173(1) no Zn2 N5 C21 C40 . . . . -9(3) no Zn2 N5 C24 C23 . . . . -174(1) no Zn2 N5 C24 C25 . . . . 2(3) no Zn2 N6 C26 C25 . . . . 9(3) no Zn2 N6 C26 C27 . . . . -174(1) no Zn2 N6 C29 C28 . . . . 176(1) no Zn2 N6 C29 C30 . . . . -3(3) no Zn2 N7 C31 C30 . . . . -8(3) no Zn2 N7 C31 C32 . . . . 174(2) no Zn2 N7 C34 C33 . . . . -174(2) no Zn2 N7 C34 C35 . . . . 7(4) no Zn2 N8 C36 C35 . . . . 2(3) no Zn2 N8 C36 C37 . . . . 179(1) no Zn2 N8 C39 C38 . . . . -176(1) no Zn2 N8 C39 C40 . . . . -2(3) no P1 Pt1 P2 C211 . . . . 25(7) no P1 Pt1 P2 C221 . . . . 146(7) no P1 Pt1 P2 C231 . . . . -93(7) no P1 Pt1 C5 C4 . . . . 95(1) no P1 Pt1 C5 C6 . . . . -92(2) no P1 C111 C112 C113 . . . . -178(2) no P1 C111 C116 C115 . . . . 179(2) no P1 C121 C122 C123 . . . . 179(2) no P1 C121 C126 C125 . . . . -179(2) no P1 C131 C132 C133 . . . . -176(2) no P1 C131 C136 C135 . . . . 173(2) no P2 Pt1 P1 C111 . . . . -20(7) no P2 Pt1 P1 C121 . . . . -140(7) no P2 Pt1 P1 C131 . . . . 97(7) no P2 Pt1 C5 C4 . . . . -86(1) no P2 Pt1 C5 C6 . . . . 87(2) no P2 C211 C212 C213 . . . . -171(2) no P2 C211 C216 C215 . . . . 171(2) no P2 C221 C222 C223 . . . . 175(2) no P2 C221 C226 C225 . . . . -176(2) no P2 C231 C232 C233 . . . . 178(2) no P2 C231 C236 C235 . . . . 179(2) no P3 Pt2 P4 C411 . . . . 98(13) no P3 Pt2 P4 C421 . . . . -22(14) no P3 Pt2 P4 C431 . . . . -143(13) no P3 Pt2 C25 C24 . . . . -87(2) no P3 Pt2 C25 C26 . . . . 93(2) no P3 C311 C312 C313 . . . . 180(2) no P3 C311 C316 C315 . . . . 179(2) no P3 C321 C322 C323 . . . . -180(2) no P3 C321 C326 C325 . . . . 180(2) no P3 C331 C332 C333 . . . . 168(2) no P3 C331 C336 C335 . . . . -172(2) no P4 Pt2 P3 C311 . . . . -101(13) no P4 Pt2 P3 C321 . . . . 18(14) no P4 Pt2 P3 C331 . . . . 138(13) no P4 Pt2 C25 C24 . . . . 93(2) no P4 Pt2 C25 C26 . . . . -88(2) no P4 C411 C412 C413 . . . . 175(2) no P4 C411 C416 C415 . . . . -172(2) no P4 C421 C422 C423 . . . . -177(2) no P4 C421 C426 C425 . . . . -178(2) no P4 C431 C432 C433 . . . . -169(2) no P4 C431 C436 C435 . . . . 171(2) no N1 Zn1 N2 C6 . . . . 6(2) no N1 Zn1 N2 C9 . . . . -176(2) no N1 Zn1 N3 C11 . . . . 115(76) no N1 Zn1 N3 C14 . . . . -61(77) no N1 Zn1 N4 C16 . . . . -174(2) no N1 Zn1 N4 C19 . . . . 8(2) no N1 C1 C2 C3 . . . . 1(3) no N1 C1 C20 C19 . . . . 1(4) no N1 C1 C20 C201 . . . . -174(2) no N1 C4 C3 C2 . . . . -1(3) no N1 C4 C5 C6 . . . . 6(3) no N2 Zn1 N1 C1 . . . . 170(2) no N2 Zn1 N1 C4 . . . . -1(2) no N2 Zn1 N3 C11 . . . . -10(2) no N2 Zn1 N3 C14 . . . . 174(2) no N2 Zn1 N4 C16 . . . . -77(11) no N2 Zn1 N4 C19 . . . . 106(11) no N2 C6 C5 C4 . . . . 1(3) no N2 C6 C7 C8 . . . . 5(2) no N2 C9 C8 C7 . . . . -2(2) no N2 C9 C10 C11 . . . . -8(3) no N2 C9 C10 C101 . . . . 175(2) no N3 Zn1 N1 C1 . . . . 45(77) no N3 Zn1 N1 C4 . . . . -126(76) no N3 Zn1 N2 C6 . . . . -174(2) no N3 Zn1 N2 C9 . . . . 3(2) no N3 Zn1 N4 C16 . . . . 6(2) no N3 Zn1 N4 C19 . . . . -172(2) no N3 C11 C10 C9 . . . . 0(3) no N3 C11 C10 C101 . . . . 178(2) no N3 C11 C12 C13 . . . . -3(3) no N3 C14 C13 C12 . . . . 3(3) no N3 C14 C15 C16 . . . . 7(4) no N4 Zn1 N1 C1 . . . . -13(2) no N4 Zn1 N1 C4 . . . . 176(2) no N4 Zn1 N2 C6 . . . . -91(11) no N4 Zn1 N2 C9 . . . . 86(11) no N4 Zn1 N3 C11 . . . . 174(2) no N4 Zn1 N3 C14 . . . . -2(2) no N4 C16 C15 C14 . . . . -3(4) no N4 C16 C17 C18 . . . . 4(3) no N4 C19 C18 C17 . . . . -3(3) no N4 C19 C20 C1 . . . . -7(4) no N4 C19 C20 C201 . . . . 168(2) no N5 Zn2 N6 C26 . . . . -4(2) no N5 Zn2 N6 C29 . . . . 177(2) no N5 Zn2 N7 C31 . . . . -90.7693 no N5 Zn2 N7 C34 . . . . 82.0252 no N5 Zn2 N8 C36 . . . . -180.0000 no N5 Zn2 N8 C39 . . . . -4(2) no N5 C21 C22 C23 . . . . 3(2) no N5 C21 C40 C39 . . . . 1(3) no N5 C21 C40 C401 . . . . -178(2) no N5 C24 C23 C22 . . . . 0(2) no N5 C24 C25 C26 . . . . 2(3) no N6 Zn2 N5 C21 . . . . -177(2) no N6 Zn2 N5 C24 . . . . -1(2) no N6 Zn2 N7 C31 . . . . 8(2) no N6 Zn2 N7 C34 . . . . -179(2) no N6 Zn2 N8 C36 . . . . 96(7) no N6 Zn2 N8 C39 . . . . -88(7) no N6 C26 C25 C24 . . . . -8(3) no N6 C26 C27 C28 . . . . -5(3) no N6 C29 C28 C27 . . . . -0(3) no N6 C29 C30 C31 . . . . 6(4) no N6 C29 C30 C301 . . . . -176(2) no N7 Zn2 N5 C21 . . . . -77.8020 no N7 Zn2 N5 C24 . . . . 97.6215 no N7 Zn2 N6 C26 . . . . 176(2) no N7 Zn2 N6 C29 . . . . -3(2) no N7 Zn2 N8 C36 . . . . -0(2) no N7 Zn2 N8 C39 . . . . 176(2) no N7 C31 C30 C29 . . . . 0(4) no N7 C31 C30 C301 . . . . -177(2) no N7 C31 C32 C33 . . . . -0(3) no N7 C34 C33 C32 . . . . 0(3) no N7 C34 C35 C36 . . . . -5(4) no N8 Zn2 N5 C21 . . . . 9(2) no N8 Zn2 N5 C24 . . . . -176(2) no N8 Zn2 N6 C26 . . . . 80(7) no N8 Zn2 N6 C29 . . . . -99(7) no N8 Zn2 N7 C31 . . . . -177(2) no N8 Zn2 N7 C34 . . . . -4(2) no N8 C36 C35 C34 . . . . -1(4) no N8 C36 C37 C38 . . . . -5(3) no N8 C39 C38 C37 . . . . -4(2) no N8 C39 C40 C21 . . . . 5(3) no N8 C39 C40 C401 . . . . -176(2) no C1 N1 C4 C3 . . . . 2(2) no C1 N1 C4 C5 . . . . -177(2) no C1 C2 C3 C4 . . . . -0(3) no C1 C20 C19 C18 . . . . 169(2) no C1 C20 C201 C202 . . . . 94(3) no C1 C20 C201 C206 . . . . -86(3) no C2 C1 N1 C4 . . . . -2(2) no C2 C1 C20 C19 . . . . -172(2) no C2 C1 C20 C201 . . . . 13(3) no C2 C3 C4 C5 . . . . 178(2) no C3 C2 C1 C20 . . . . 176(2) no C3 C4 C5 C6 . . . . -173(2) no C4 N1 C1 C20 . . . . -177(2) no C4 C5 C6 C7 . . . . -179(2) no C5 Pt1 P1 C111 . . . . 16.1(9) no C5 Pt1 P1 C121 . . . . -104.1(9) no C5 Pt1 P1 C131 . . . . 132.9(9) no C5 Pt1 P2 C211 . . . . -11(1) no C5 Pt1 P2 C221 . . . . 110.7(9) no C5 Pt1 P2 C231 . . . . -128.3(8) no C5 C6 N2 C9 . . . . 174(2) no C5 C6 C7 C8 . . . . -175(2) no C6 N2 C9 C8 . . . . 4(2) no C6 N2 C9 C10 . . . . -178(2) no C6 C7 C8 C9 . . . . -2(3) no C7 C6 N2 C9 . . . . -6(2) no C7 C8 C9 C10 . . . . -179(2) no C8 C9 C10 C11 . . . . 169(2) no C8 C9 C10 C101 . . . . -8(3) no C9 C10 C11 C12 . . . . -178(2) no C9 C10 C101 C102 . . . . -57(3) no C9 C10 C101 C106 . . . . 119(2) no C10 C11 N3 C14 . . . . -174(2) no C10 C11 C12 C13 . . . . 176(2) no C10 C101 C102 C103 . . . . 174(2) no C10 C101 C106 C105 . . . . -174(2) no C11 N3 C14 C13 . . . . -5(2) no C11 N3 C14 C15 . . . . -180(2) no C11 C10 C101 C102 . . . . 125(2) no C11 C10 C101 C106 . . . . -59(3) no C11 C12 C13 C14 . . . . 0(3) no C12 C11 N3 C14 . . . . 5(2) no C12 C11 C10 C101 . . . . -1(3) no C12 C13 C14 C15 . . . . 178(2) no C13 C14 C15 C16 . . . . -167(3) no C14 C15 C16 C17 . . . . 176(2) no C15 C16 N4 C19 . . . . 173(2) no C15 C16 C17 C18 . . . . -175(2) no C16 N4 C19 C18 . . . . 6(2) no C16 N4 C19 C20 . . . . -178(2) no C16 C17 C18 C19 . . . . -1(3) no C17 C16 N4 C19 . . . . -6(2) no C17 C18 C19 C20 . . . . -179(2) no C18 C19 C20 C201 . . . . -16(4) no C19 C20 C201 C202 . . . . -82(3) no C19 C20 C201 C206 . . . . 98(3) no C20 C201 C202 C203 . . . . 178(2) no C20 C201 C206 C205 . . . . -177(3) no C21 N5 C24 C23 . . . . 2(2) no C21 N5 C24 C25 . . . . 179(2) no C21 C22 C23 C24 . . . . -2(2) no C21 C40 C39 C38 . . . . 178(2) no C21 C40 C401 C402 . . . . -60(3) no C21 C40 C401 C406 . . . . 119(2) no C22 C21 N5 C24 . . . . -3(2) no C22 C21 C40 C39 . . . . 179(2) no C22 C21 C40 C401 . . . . -0(3) no C22 C23 C24 C25 . . . . -177(2) no C23 C22 C21 C40 . . . . -175(2) no C23 C24 C25 C26 . . . . 178(2) no C24 N5 C21 C40 . . . . 175(2) no C24 C25 C26 C27 . . . . 176(2) no C25 Pt2 P3 C311 . . . . -17(1) no C25 Pt2 P3 C321 . . . . 102(1) no C25 Pt2 P3 C331 . . . . -138(1) no C25 Pt2 P4 C411 . . . . 14(1) no C25 Pt2 P4 C421 . . . . -107(1) no C25 Pt2 P4 C431 . . . . 133(1) no C25 C26 N6 C29 . . . . -172(2) no C25 C26 C27 C28 . . . . 172(2) no C26 N6 C29 C28 . . . . -3(2) no C26 N6 C29 C30 . . . . 178(2) no C26 C27 C28 C29 . . . . 3(3) no C27 C26 N6 C29 . . . . 5(2) no C27 C28 C29 C30 . . . . 179(2) no C28 C29 C30 C31 . . . . -173(2) no C28 C29 C30 C301 . . . . 5(4) no C29 C30 C31 C32 . . . . 177(2) no C29 C30 C301 C302 . . . . 70(3) no C29 C30 C301 C306 . . . . -105(3) no C30 C31 N7 C34 . . . . 178(2) no C30 C31 C32 C33 . . . . -178(2) no C30 C301 C302 C303 . . . . -175(3) no C30 C301 C306 C305 . . . . 177(3) no C31 N7 C34 C33 . . . . -0(3) no C31 N7 C34 C35 . . . . -179(2) no C31 C30 C301 C302 . . . . -113(3) no C31 C30 C301 C306 . . . . 73(4) no C31 C32 C33 C34 . . . . 0(3) no C32 C31 N7 C34 . . . . 0(3) no C32 C31 C30 C301 . . . . -0(4) no C32 C33 C34 C35 . . . . 178(3) no C33 C34 C35 C36 . . . . 177(3) no C34 C35 C36 C37 . . . . -176(3) no C35 C36 N8 C39 . . . . -174(2) no C35 C36 C37 C38 . . . . 171(2) no C36 N8 C39 C38 . . . . 1(2) no C36 N8 C39 C40 . . . . 175(2) no C36 C37 C38 C39 . . . . 6(3) no C37 C36 N8 C39 . . . . 2(2) no C37 C38 C39 C40 . . . . -178(2) no C38 C39 C40 C401 . . . . -3(3) no C39 C40 C401 C402 . . . . 121(2) no C39 C40 C401 C406 . . . . -60(3) no C40 C401 C402 C403 . . . . -179(2) no C40 C401 C406 C405 . . . . 178(2) no C101 C102 C103 C104 . . . . 3(4) no C101 C106 C105 C104 . . . . -2(5) no C102 C101 C106 C105 . . . . 2(4) no C102 C103 C104 C105 . . . . -4(4) no C103 C102 C101 C106 . . . . -2(4) no C103 C104 C105 C106 . . . . 3(5) no C111 P1 C121 C122 . . . . -161(2) no C111 P1 C121 C126 . . . . 15(2) no C111 P1 C131 C132 . . . . 102(2) no C111 P1 C131 C136 . . . . -72(2) no C111 C112 C113 C114 . . . . -3(4) no C111 C116 C115 C114 . . . . -0(4) no C112 C111 P1 C121 . . . . 56(2) no C112 C111 P1 C131 . . . . 167(2) no C112 C111 C116 C115 . . . . 0(3) no C112 C113 C114 C115 . . . . 3(4) no C113 C112 C111 C116 . . . . 2(3) no C113 C114 C115 C116 . . . . -1(4) no C116 C111 P1 C121 . . . . -123(2) no C116 C111 P1 C131 . . . . -12(2) no C121 P1 C131 C132 . . . . -150(2) no C121 P1 C131 C136 . . . . 36(2) no C121 C122 C123 C124 . . . . -3(4) no C121 C126 C125 C124 . . . . 3(4) no C122 C121 P1 C131 . . . . 94(2) no C122 C121 C126 C125 . . . . -3(4) no C122 C123 C124 C125 . . . . 2(5) no C123 C122 C121 C126 . . . . 3(4) no C123 C124 C125 C126 . . . . -2(4) no C126 C121 P1 C131 . . . . -90(2) no C131 C132 C133 C134 . . . . 6(4) no C131 C136 C135 C134 . . . . -0(5) no C132 C131 C136 C135 . . . . -1(4) no C132 C133 C134 C135 . . . . -8(5) no C133 C132 C131 C136 . . . . -1(4) no C133 C134 C135 C136 . . . . 5(5) no C201 C202 C203 C204 . . . . 3(5) no C201 C206 C205 C204 . . . . -5(5) no C202 C201 C206 C205 . . . . 3(4) no C202 C203 C204 C205 . . . . -5(5) no C203 C202 C201 C206 . . . . -2(4) no C203 C204 C205 C206 . . . . 6(5) no C211 P2 C221 C222 . . . . 150(2) no C211 P2 C221 C226 . . . . -33(2) no C211 P2 C231 C232 . . . . -89(2) no C211 P2 C231 C236 . . . . 94(2) no C211 C212 C213 C214 . . . . -1(4) no C211 C216 C215 C214 . . . . 1(4) no C212 C211 P2 C221 . . . . -46(2) no C212 C211 P2 C231 . . . . -155(2) no C212 C211 C216 C215 . . . . -5(3) no C212 C213 C214 C215 . . . . -2(4) no C213 C212 C211 C216 . . . . 5(4) no C213 C214 C215 C216 . . . . 2(4) no C216 C211 P2 C221 . . . . 138(2) no C216 C211 P2 C231 . . . . 29(2) no C221 P2 C231 C232 . . . . 163(2) no C221 P2 C231 C236 . . . . -14(2) no C221 C222 C223 C224 . . . . 1(4) no C221 C226 C225 C224 . . . . 2(4) no C222 C221 P2 C231 . . . . -103(2) no C222 C221 C226 C225 . . . . 0(4) no C222 C223 C224 C225 . . . . 1(4) no C223 C222 C221 C226 . . . . -2(3) no C223 C224 C225 C226 . . . . -2(5) no C226 C221 P2 C231 . . . . 74(2) no C231 C232 C233 C234 . . . . 2(4) no C231 C236 C235 C234 . . . . 5(4) no C232 C231 C236 C235 . . . . 2(3) no C232 C233 C234 C235 . . . . 5(5) no C233 C232 C231 C236 . . . . -6(4) no C233 C234 C235 C236 . . . . -9(5) no C301 C302 C303 C304 . . . . -2(5) no C301 C306 C305 C304 . . . . -2(4) no C302 C301 C306 C305 . . . . 2(4) no C302 C303 C304 C305 . . . . 3(5) no C303 C302 C301 C306 . . . . -0(4) no C303 C304 C305 C306 . . . . -1(5) no C311 P3 C321 C322 . . . . 162(2) no C311 P3 C321 C326 . . . . -18(2) no C311 P3 C331 C332 . . . . -98(2) no C311 P3 C331 C336 . . . . 75(2) no C311 C312 C313 C314 . . . . 2(4) no C311 C316 C315 C314 . . . . 1(3) no C312 C311 P3 C321 . . . . -57(2) no C312 C311 P3 C331 . . . . -166(2) no C312 C311 C316 C315 . . . . 1(3) no C312 C313 C314 C315 . . . . -1(4) no C313 C312 C311 C316 . . . . -3(3) no C313 C314 C315 C316 . . . . -1(4) no C316 C311 P3 C321 . . . . 126(2) no C316 C311 P3 C331 . . . . 16(2) no C321 P3 C331 C332 . . . . 154(2) no C321 P3 C331 C336 . . . . -33(2) no C321 C322 C323 C324 . . . . -1(5) no C321 C326 C325 C324 . . . . 1(4) no C322 C321 P3 C331 . . . . -90(2) no C322 C321 C326 C325 . . . . -0(4) no C322 C323 C324 C325 . . . . 2(5) no C323 C322 C321 C326 . . . . -0(4) no C323 C324 C325 C326 . . . . -2(5) no C326 C321 P3 C331 . . . . 90(2) no C331 C332 C333 C334 . . . . 13(4) no C331 C336 C335 C334 . . . . -7(5) no C332 C331 C336 C335 . . . . 1(4) no C332 C333 C334 C335 . . . . -18(5) no C333 C332 C331 C336 . . . . -5(4) no C333 C334 C335 C336 . . . . 16(6) no C401 C402 C403 C404 . . . . -2(3) no C401 C406 C405 C404 . . . . 3(3) no C402 C401 C406 C405 . . . . -3(3) no C402 C403 C404 C405 . . . . 2(4) no C403 C402 C401 C406 . . . . 2(3) no C403 C404 C405 C406 . . . . -2(4) no C411 P4 C421 C422 . . . . -153(2) no C411 P4 C421 C426 . . . . 29(2) no C411 P4 C431 C432 . . . . 90(2) no C411 P4 C431 C436 . . . . -82(2) no C411 C412 C413 C414 . . . . -1(4) no C411 C416 C415 C414 . . . . -5(4) no C412 C411 P4 C421 . . . . 52(2) no C412 C411 P4 C431 . . . . 160(2) no C412 C411 C416 C415 . . . . 2(3) no C412 C413 C414 C415 . . . . -1(4) no C413 C412 C411 C416 . . . . 0(3) no C413 C414 C415 C416 . . . . 4(4) no C416 C411 P4 C421 . . . . -134(2) no C416 C411 P4 C431 . . . . -25(2) no C421 P4 C431 C432 . . . . -162(2) no C421 P4 C431 C436 . . . . 25(2) no C421 C422 C423 C424 . . . . -3(4) no C421 C426 C425 C424 . . . . -6(5) no C422 C421 P4 C431 . . . . 100(2) no C422 C421 C426 C425 . . . . 3(4) no C422 C423 C424 C425 . . . . 0(4) no C423 C422 C421 C426 . . . . 1(3) no C423 C424 C425 C426 . . . . 4(5) no C426 C421 P4 C431 . . . . -79(2) no C431 C432 C433 C434 . . . . -5(4) no C431 C436 C435 C434 . . . . 2(5) no C432 C431 C436 C435 . . . . -2(4) no C432 C433 C434 C435 . . . . 4(4) no C433 C432 C431 C436 . . . . 3(4) no C433 C434 C435 C436 . . . . -3(5) no #------------------------------------------------------------------------------ #============================================================================== data__429da08_19 _database_code_CSD 186871 #============================================================================== _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan for Windows version 1.06 (MSC, 1997-2001)' _computing_structure_solution ; SIR92 (Altomare, et. al. 1994) ; _computing_structure_refinement 'teXsan for Windows version 1.06 (MSC, 1997-2001)' _computing_publication_material 'teXsan for Windows version 1.06 (MSC, 1997-2001)' #------------------------------------------------------------------------------ _cell_length_a 14.252(6) _cell_length_b 15.381(6) _cell_length_c 13.474(5) _cell_angle_alpha 105.86(3) _cell_angle_beta 91.20(3) _cell_angle_gamma 78.23(4) _cell_volume 2780(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.0 _cell_measurement_theta_max 15.0 #------------------------------------------------------------------------------ _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'prism' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.669 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 1396.70 _chemical_formula_analytical ? _chemical_formula_sum 'C68 H48 Br2 N4 Ni P2 Pt ' _chemical_formula_moiety 'C68 H48 Br2 N4 Ni P2 Pt ' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 1380.00 _exptl_absorpt_coefficient_mu 4.389 _exptl_absorpt_correction_type ; \y scans (North,Phillips & Matthews, 1968) ; _exptl_absorpt_correction_T_max 0.817 _exptl_absorpt_correction_T_min 0.365 _exptl_special_details ; The scan width was (1.15+0.35tan\q)\% with an \w scan speed of 0\% per minute (up to 5 scans to achieve I/\s(I) > 15). Stationary background counts were recorded at each end of the scan, and the scan time:background time ratio was 2:1. ; #============================================================================== # EXPERIMENTAL DATA _diffrn_special_details ; ? ; _diffrn_ambient_temperature 295.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -0.54 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 2 -3 2 3 -3 -1 -1 -3 _diffrn_reflns_number 10204 _reflns_number_total 9777 _reflns_number_gt 7165 _reflns_threshold_expression I>2.00\s(I) _diffrn_reflns_av_R_equivalents 0.02786 _diffrn_reflns_av_sigmaI/netI 0.073 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.61 _diffrn_reflns_theta_max 25.04 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.04704 _diffrn_orient_matrix_UB_12 0.01417 _diffrn_orient_matrix_UB_13 -0.05240 _diffrn_orient_matrix_UB_21 0.00296 _diffrn_orient_matrix_UB_22 0.06683 _diffrn_orient_matrix_UB_23 0.02527 _diffrn_orient_matrix_UB_31 0.05406 _diffrn_orient_matrix_UB_32 -0.01022 _diffrn_orient_matrix_UB_33 -0.05076 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 136 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; H 0 96 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Br 0 4 -0.374 2.456 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N 0 8 0.004 0.003 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Ni 0 2 0.285 1.113 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; P 0 4 0.090 0.095 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Pt 0 2 -2.352 8.388 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Pt 0.26584(1) 0.07853(1) 0.67140(1) 0.03182(5) 1.000 . Uani d ? Br1 0.34785(4) -0.00714(4) 0.49854(4) 0.0511(2) 1.000 . Uani d ? Br2 -0.06488(6) 0.40682(6) 1.40877(5) 0.0984(3) 1.000 . Uani d ? Ni 0.08601(4) 0.28906(4) 1.03417(4) 0.0339(2) 1.000 . Uani d ? P1 0.21729(9) 0.20866(9) 0.6116(1) 0.0360(4) 1.000 . Uani d ? P2 0.30385(9) -0.05215(9) 0.72864(9) 0.0359(4) 1.000 . Uani d ? N1 0.2138(3) 0.2675(3) 0.9753(3) 0.033(1) 1.000 . Uani d ? N2 0.0447(2) 0.2181(3) 0.9067(3) 0.032(1) 1.000 . Uani d ? N3 -0.0442(3) 0.3172(3) 1.0906(3) 0.041(1) 1.000 . Uani d ? N4 0.1292(3) 0.3538(3) 1.1653(3) 0.040(1) 1.000 . Uani d ? C1 0.2865(3) 0.3131(3) 1.0139(4) 0.038(1) 1.000 . Uani d ? C2 0.3675(3) 0.2835(4) 0.9425(4) 0.043(2) 1.000 . Uani d ? C3 0.3465(3) 0.2163(4) 0.8618(3) 0.042(2) 1.000 . Uani d ? C4 0.2503(3) 0.2086(3) 0.8796(3) 0.035(1) 1.000 . Uani d ? C5 0.2009(3) 0.1520(3) 0.8083(3) 0.032(1) 1.000 . Uani d ? C6 0.1037(3) 0.1568(3) 0.8263(3) 0.035(1) 1.000 . Uani d ? C7 0.0473(4) 0.1050(3) 0.7539(4) 0.042(1) 1.000 . Uani d ? C8 -0.0454(3) 0.1380(4) 0.7847(4) 0.046(2) 1.000 . Uani d ? C9 -0.0468(3) 0.2083(3) 0.8786(4) 0.038(1) 1.000 . Uani d ? C10 -0.1306(3) 0.2580(3) 0.9355(4) 0.042(1) 1.000 . Uani d ? C11 -0.1274(3) 0.3103(3) 1.0371(4) 0.045(2) 1.000 . Uani d ? C12 -0.2101(4) 0.3495(4) 1.1060(5) 0.060(2) 1.000 . Uani d ? C13 -0.1767(4) 0.3744(4) 1.2019(4) 0.063(2) 1.000 . Uani d ? C14 -0.0743(4) 0.3547(3) 1.1927(4) 0.047(2) 1.000 . Uani d ? C15 -0.0139(4) 0.3760(4) 1.2718(4) 0.057(2) 1.000 . Uani d ? C16 0.0822(4) 0.3781(4) 1.2607(4) 0.049(2) 1.000 . Uani d ? C17 0.1396(4) 0.4188(4) 1.3405(4) 0.058(2) 1.000 . Uani d ? C18 0.2196(4) 0.4249(4) 1.2943(4) 0.057(2) 1.000 . Uani d ? C19 0.2143(4) 0.3840(3) 1.1857(4) 0.045(2) 1.000 . Uani d ? C20 0.2866(4) 0.3720(3) 1.1128(4) 0.044(2) 1.000 . Uani d ? C101 -0.2244(3) 0.2440(4) 0.8880(4) 0.047(2) 1.000 . Uani d ? C102 -0.2467(4) 0.2623(5) 0.7954(5) 0.076(2) 1.000 . Uani d ? C103 -0.3289(5) 0.2417(6) 0.7456(5) 0.097(3) 1.000 . Uani d ? C104 -0.3888(4) 0.2028(6) 0.7875(5) 0.090(3) 1.000 . Uani d ? C105 -0.3684(4) 0.1838(5) 0.8800(5) 0.074(2) 1.000 . Uani d ? C106 -0.2876(4) 0.2059(4) 0.9312(4) 0.060(2) 1.000 . Uani d ? C111 0.1308(3) 0.3032(3) 0.6943(4) 0.041(1) 1.000 . Uani d ? C112 0.1623(4) 0.3633(4) 0.7801(4) 0.053(2) 1.000 . Uani d ? C113 0.0980(5) 0.4292(4) 0.8498(4) 0.067(2) 1.000 . Uani d ? C114 0.0003(5) 0.4386(5) 0.8357(6) 0.078(2) 1.000 . Uani d ? C115 -0.0310(4) 0.3827(5) 0.7499(6) 0.073(2) 1.000 . Uani d ? C116 0.0327(4) 0.3150(4) 0.6798(4) 0.056(2) 1.000 . Uani d ? C121 0.3108(3) 0.2655(3) 0.5857(3) 0.039(1) 1.000 . Uani d ? C122 0.4053(4) 0.2209(4) 0.5694(4) 0.050(2) 1.000 . Uani d ? C123 0.4745(4) 0.2635(5) 0.5447(5) 0.068(2) 1.000 . Uani d ? C124 0.4468(5) 0.3528(5) 0.5363(5) 0.084(3) 1.000 . Uani d ? C125 0.3528(5) 0.3985(4) 0.5512(5) 0.073(2) 1.000 . Uani d ? C126 0.2838(4) 0.3561(4) 0.5763(4) 0.056(2) 1.000 . Uani d ? C131 0.1587(3) 0.1762(3) 0.4902(4) 0.041(1) 1.000 . Uani d ? C132 0.0964(4) 0.1157(4) 0.4807(4) 0.069(2) 1.000 . Uani d ? C133 0.0504(5) 0.0898(5) 0.3903(6) 0.084(2) 1.000 . Uani d ? C134 0.0687(5) 0.1168(5) 0.3069(5) 0.084(2) 1.000 . Uani d ? C135 0.1321(5) 0.1713(5) 0.3124(5) 0.074(2) 1.000 . Uani d ? C136 0.1764(4) 0.2031(4) 0.4044(4) 0.054(2) 1.000 . Uani d ? C201 0.3702(4) 0.4182(4) 1.1422(4) 0.051(2) 1.000 . Uani d ? C202 0.3759(5) 0.4921(5) 1.1084(6) 0.089(3) 1.000 . Uani d ? C203 0.4537(6) 0.5356(6) 1.1301(7) 0.116(4) 1.000 . Uani d ? C204 0.5238(6) 0.5037(7) 1.1899(7) 0.112(4) 1.000 . Uani d ? C205 0.5197(7) 0.4331(7) 1.2222(8) 0.126(4) 1.000 . Uani d ? C206 0.4417(5) 0.3886(5) 1.2006(6) 0.100(3) 1.000 . Uani d ? C211 0.2324(3) -0.0518(3) 0.8400(4) 0.039(1) 1.000 . Uani d ? C212 0.2435(4) 0.0086(4) 0.9358(4) 0.051(2) 1.000 . Uani d ? C213 0.1854(4) 0.0147(4) 1.0203(4) 0.056(2) 1.000 . Uani d ? C214 0.1176(4) -0.0388(4) 1.0091(4) 0.059(2) 1.000 . Uani d ? C215 0.1062(4) -0.0982(4) 0.9149(4) 0.055(2) 1.000 . Uani d ? C216 0.1635(3) -0.1046(4) 0.8305(4) 0.045(2) 1.000 . Uani d ? C221 0.4281(4) -0.0767(4) 0.7669(4) 0.046(2) 1.000 . Uani d ? C222 0.4989(4) -0.0586(4) 0.7133(4) 0.055(2) 1.000 . Uani d ? C223 0.5935(4) -0.0802(5) 0.7386(5) 0.081(3) 1.000 . Uani d ? C224 0.6174(4) -0.1197(6) 0.8173(6) 0.088(3) 1.000 . Uani d ? C225 0.5477(5) -0.1351(6) 0.8730(5) 0.091(3) 1.000 . Uani d ? C226 0.4523(4) -0.1162(5) 0.8473(5) 0.065(2) 1.000 . Uani d ? C231 0.2855(4) -0.1562(3) 0.6331(4) 0.043(2) 1.000 . Uani d ? C232 0.2177(4) -0.1501(4) 0.5589(4) 0.056(2) 1.000 . Uani d ? C233 0.1971(5) -0.2283(5) 0.4903(5) 0.076(2) 1.000 . Uani d ? C234 0.2448(6) -0.3126(5) 0.4950(6) 0.087(3) 1.000 . Uani d ? C235 0.3118(6) -0.3210(4) 0.5680(6) 0.083(3) 1.000 . Uani d ? C236 0.3329(4) -0.2437(4) 0.6372(4) 0.063(2) 1.000 . Uani d ? H2 0.4249 0.3066 0.9503 0.052 1.000 . Uiso c ? H3 0.3878 0.1810 0.8042 0.051 1.000 . Uiso c ? H7 0.0710 0.0558 0.6946 0.050 1.000 . Uiso c ? H8 -0.0994 0.1182 0.7502 0.055 1.000 . Uiso c ? H12 -0.2754 0.3566 1.0877 0.072 1.000 . Uiso c ? H13 -0.2144 0.4002 1.2643 0.076 1.000 . Uiso c ? H17 0.1244 0.4378 1.4125 0.069 1.000 . Uiso c ? H18 0.2705 0.4516 1.3275 0.068 1.000 . Uiso c ? H102 -0.2052 0.2895 0.7648 0.092 1.000 . Uiso c ? H103 -0.3430 0.2551 0.6814 0.116 1.000 . Uiso c ? H104 -0.4449 0.1887 0.7530 0.108 1.000 . Uiso c ? H105 -0.4099 0.1553 0.9091 0.089 1.000 . Uiso c ? H106 -0.2754 0.1948 0.9967 0.072 1.000 . Uiso c ? H112 0.2291 0.3585 0.7903 0.063 1.000 . Uiso c ? H113 0.1208 0.4688 0.9081 0.080 1.000 . Uiso c ? H114 -0.0442 0.4831 0.8849 0.094 1.000 . Uiso c ? H115 -0.0978 0.3906 0.7381 0.088 1.000 . Uiso c ? H116 0.0092 0.2762 0.6214 0.067 1.000 . Uiso c ? H122 0.4235 0.1596 0.5753 0.060 1.000 . Uiso c ? H123 0.5397 0.2322 0.5336 0.082 1.000 . Uiso c ? H124 0.4938 0.3830 0.5200 0.101 1.000 . Uiso c ? H125 0.3351 0.4595 0.5443 0.088 1.000 . Uiso c ? H126 0.2187 0.3877 0.5872 0.067 1.000 . Uiso c ? H132 0.0857 0.0923 0.5369 0.083 1.000 . Uiso c ? H133 0.0046 0.0520 0.3864 0.101 1.000 . Uiso c ? H134 0.0369 0.0974 0.2446 0.101 1.000 . Uiso c ? H135 0.1470 0.1883 0.2528 0.089 1.000 . Uiso c ? H136 0.2191 0.2438 0.4080 0.065 1.000 . Uiso c ? H202 0.3257 0.5151 1.0690 0.107 1.000 . Uiso c ? H203 0.4581 0.5860 1.1038 0.139 1.000 . Uiso c ? H204 0.5760 0.5340 1.2080 0.135 1.000 . Uiso c ? H205 0.5705 0.4105 1.2611 0.152 1.000 . Uiso c ? H206 0.4390 0.3380 1.2272 0.120 1.000 . Uiso c ? H212 0.2906 0.0455 0.9433 0.062 1.000 . Uiso c ? H213 0.1927 0.0557 1.0856 0.068 1.000 . Uiso c ? H214 0.0782 -0.0348 1.0669 0.070 1.000 . Uiso c ? H215 0.0589 -0.1347 0.9077 0.066 1.000 . Uiso c ? H216 0.1554 -0.1457 0.7656 0.054 1.000 . Uiso c ? H222 0.4828 -0.0310 0.6585 0.066 1.000 . Uiso c ? H223 0.6423 -0.0676 0.7009 0.098 1.000 . Uiso c ? H224 0.6828 -0.1363 0.8330 0.105 1.000 . Uiso c ? H225 0.5642 -0.1590 0.9304 0.110 1.000 . Uiso c ? H226 0.4041 -0.1302 0.8845 0.078 1.000 . Uiso c ? H232 0.1846 -0.0909 0.5550 0.068 1.000 . Uiso c ? H233 0.1499 -0.2228 0.4403 0.091 1.000 . Uiso c ? H234 0.2316 -0.3665 0.4473 0.104 1.000 . Uiso c ? H235 0.3440 -0.3807 0.5710 0.099 1.000 . Uiso c ? H236 0.3796 -0.2502 0.6874 0.075 1.000 . Uiso c ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt 0.0317(1) 0.0311(1) 0.0310(1) -0.00678(8) 0.00542(7) 0.00512(8) Br1 0.0594(4) 0.0486(3) 0.0391(3) -0.0038(3) 0.0168(3) 0.0058(3) Br2 0.1153(6) 0.1243(7) 0.0488(4) -0.0399(5) 0.0310(4) -0.0013(4) Ni 0.0382(3) 0.0311(4) 0.0306(3) -0.0076(3) 0.0057(3) 0.0049(3) P1 0.0349(7) 0.0350(8) 0.0385(7) -0.0094(6) -0.0019(6) 0.0089(6) P2 0.0379(7) 0.0339(8) 0.0362(7) -0.0094(6) 0.0053(6) 0.0081(6) N1 0.037(2) 0.031(2) 0.029(2) -0.009(2) -0.001(2) 0.004(2) N2 0.030(2) 0.034(2) 0.031(2) -0.005(2) 0.006(2) 0.005(2) N3 0.043(2) 0.037(2) 0.039(2) -0.007(2) 0.014(2) 0.005(2) N4 0.046(2) 0.037(2) 0.031(2) -0.006(2) 0.007(2) 0.004(2) C1 0.040(3) 0.035(3) 0.039(3) -0.009(2) 0.000(2) 0.010(2) C2 0.032(3) 0.051(3) 0.045(3) -0.015(2) -0.000(2) 0.007(3) C3 0.030(3) 0.063(4) 0.036(3) -0.018(3) 0.005(2) 0.010(3) C4 0.036(3) 0.040(3) 0.031(3) -0.006(2) 0.002(2) 0.012(2) C5 0.033(3) 0.027(3) 0.032(2) -0.002(2) 0.005(2) 0.005(2) C6 0.034(3) 0.035(3) 0.034(3) -0.013(2) 0.005(2) 0.004(2) C7 0.046(3) 0.039(3) 0.037(3) -0.017(2) 0.005(2) -0.002(2) C8 0.038(3) 0.060(4) 0.041(3) -0.026(3) -0.001(2) 0.007(3) C9 0.036(3) 0.042(3) 0.039(3) -0.012(2) 0.004(2) 0.014(2) C10 0.034(3) 0.042(3) 0.049(3) -0.006(2) 0.012(2) 0.011(3) C11 0.041(3) 0.036(3) 0.053(3) -0.005(2) 0.013(3) 0.007(3) C12 0.045(3) 0.060(4) 0.067(4) -0.014(3) 0.020(3) -0.001(3) C13 0.059(4) 0.063(4) 0.060(4) -0.014(3) 0.030(3) 0.002(3) C14 0.061(4) 0.038(3) 0.043(3) -0.014(3) 0.017(3) 0.005(2) C15 0.084(4) 0.055(4) 0.027(3) -0.011(3) 0.024(3) 0.004(3) C16 0.067(4) 0.045(3) 0.030(3) -0.006(3) 0.010(3) 0.007(2) C17 0.081(4) 0.055(4) 0.027(3) -0.008(3) 0.003(3) -0.001(3) C18 0.065(4) 0.052(4) 0.044(3) -0.016(3) -0.005(3) -0.005(3) C19 0.054(3) 0.037(3) 0.039(3) -0.004(3) -0.009(3) 0.004(2) C20 0.047(3) 0.036(3) 0.044(3) -0.008(2) -0.009(3) 0.006(2) C101 0.032(3) 0.056(4) 0.050(3) -0.002(3) 0.008(2) 0.012(3) C102 0.049(4) 0.115(6) 0.078(5) -0.024(4) -0.002(3) 0.043(4) C103 0.057(4) 0.169(9) 0.076(5) -0.030(5) -0.010(4) 0.050(5) C104 0.046(4) 0.146(8) 0.079(5) -0.031(4) -0.005(4) 0.023(5) C105 0.046(4) 0.096(6) 0.087(5) -0.024(4) 0.005(4) 0.030(4) C106 0.044(3) 0.071(4) 0.066(4) -0.013(3) 0.002(3) 0.021(3) C111 0.043(3) 0.028(3) 0.049(3) -0.003(2) 0.004(2) 0.010(2) C112 0.063(4) 0.040(3) 0.053(3) -0.006(3) 0.002(3) 0.012(3) C113 0.107(5) 0.036(3) 0.050(4) -0.001(4) 0.013(4) 0.008(3) C114 0.084(5) 0.051(4) 0.093(5) 0.013(4) 0.039(4) 0.027(4) C115 0.047(4) 0.057(4) 0.114(6) -0.001(3) 0.018(4) 0.027(4) C116 0.050(3) 0.046(4) 0.069(4) -0.006(3) 0.003(3) 0.015(3) C121 0.046(3) 0.039(3) 0.034(3) -0.019(2) -0.005(2) 0.007(2) C122 0.045(3) 0.056(4) 0.050(3) -0.017(3) -0.002(3) 0.014(3) C123 0.046(4) 0.086(5) 0.077(4) -0.030(4) 0.006(3) 0.018(4) C124 0.093(6) 0.085(6) 0.093(5) -0.060(5) 0.005(4) 0.025(4) C125 0.092(5) 0.049(4) 0.089(5) -0.029(4) 0.005(4) 0.024(4) C126 0.059(4) 0.050(4) 0.062(4) -0.020(3) -0.003(3) 0.016(3) C131 0.042(3) 0.037(3) 0.041(3) -0.008(2) -0.007(2) 0.004(2) C132 0.072(4) 0.077(5) 0.061(4) -0.039(4) -0.013(3) 0.007(3) C133 0.069(5) 0.087(6) 0.079(5) -0.036(4) -0.012(4) -0.021(4) C134 0.067(5) 0.092(6) 0.060(4) 0.002(4) -0.027(4) -0.017(4) C135 0.083(5) 0.076(5) 0.048(4) 0.000(4) -0.014(3) 0.007(3) C136 0.065(4) 0.045(3) 0.051(3) -0.012(3) -0.013(3) 0.011(3) C201 0.056(4) 0.048(4) 0.045(3) -0.021(3) -0.007(3) -0.003(3) C202 0.082(5) 0.079(5) 0.118(6) -0.042(4) -0.028(5) 0.028(5) C203 0.107(7) 0.107(7) 0.150(8) -0.075(6) -0.018(6) 0.025(6) C204 0.084(6) 0.126(8) 0.115(7) -0.063(6) -0.016(5) -0.016(6) C205 0.105(7) 0.130(9) 0.168(9) -0.067(7) -0.072(7) 0.055(7) C206 0.088(5) 0.088(6) 0.142(7) -0.043(5) -0.056(5) 0.045(5) C211 0.040(3) 0.043(3) 0.040(3) -0.012(3) 0.002(2) 0.019(3) C212 0.065(4) 0.050(4) 0.043(3) -0.021(3) 0.005(3) 0.010(3) C213 0.069(4) 0.059(4) 0.039(3) -0.011(3) 0.004(3) 0.011(3) C214 0.054(4) 0.070(4) 0.056(4) -0.001(3) 0.019(3) 0.030(3) C215 0.042(3) 0.073(4) 0.060(4) -0.017(3) 0.001(3) 0.032(3) C216 0.043(3) 0.051(3) 0.044(3) -0.008(3) 0.004(2) 0.017(3) C221 0.042(3) 0.050(3) 0.052(3) -0.013(3) -0.005(3) 0.021(3) C222 0.045(3) 0.065(4) 0.062(4) -0.011(3) 0.002(3) 0.026(3) C223 0.042(4) 0.121(7) 0.094(5) -0.018(4) -0.007(4) 0.050(5) C224 0.043(4) 0.119(7) 0.113(6) -0.021(4) -0.024(4) 0.050(5) C225 0.061(4) 0.134(7) 0.094(5) -0.006(5) -0.022(4) 0.068(5) C226 0.049(4) 0.085(5) 0.073(4) -0.012(3) -0.003(3) 0.043(4) C231 0.048(3) 0.035(3) 0.044(3) -0.016(3) 0.015(2) 0.003(2) C232 0.059(4) 0.052(4) 0.053(3) -0.018(3) 0.011(3) 0.001(3) C233 0.081(5) 0.092(6) 0.052(4) -0.048(4) -0.005(3) -0.007(4) C234 0.109(7) 0.072(5) 0.076(5) -0.052(5) 0.033(4) -0.013(4) C235 0.114(6) 0.041(4) 0.095(6) -0.027(4) 0.027(5) 0.011(4) C236 0.079(4) 0.047(4) 0.067(4) -0.023(3) 0.011(3) 0.014(3) #============================================================================== # REFINEMENT DATA _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method 'Zachariasen (1967)' _refine_ls_extinction_coef 0.000000029(6) _refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.' _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 7165 _refine_ls_number_parameters 704 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0653 _refine_ls_R_factor_gt 0.0330 _refine_ls_wR_factor_all 0.0350 _refine_ls_wR_factor_ref 0.0320 _refine_ls_goodness_of_fit_all 1.426 _refine_ls_goodness_of_fit_ref 1.530 _refine_ls_shift/su_max 0.0300 _refine_ls_shift/su_mean 0.0005 _refine_diff_density_min -1.03 _refine_diff_density_max 0.91 #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt Br1 2.517(1) . . ? Pt P1 2.329(2) . . ? Pt P2 2.305(2) . . ? Pt C5 2.011(5) . . ? Br2 C15 1.897(6) . . ? Ni N1 1.930(4) . . ? Ni N2 1.919(4) . . ? Ni N3 1.939(5) . . ? Ni N4 1.933(5) . . ? P1 C111 1.821(6) . . ? P1 C121 1.823(6) . . ? P1 C131 1.813(6) . . ? P2 C211 1.830(6) . . ? P2 C221 1.828(6) . . ? P2 C231 1.822(6) . . ? N1 C1 1.383(7) . . ? N1 C4 1.397(7) . . ? N2 C6 1.388(7) . . ? N2 C9 1.377(7) . . ? N3 C11 1.383(7) . . ? N3 C14 1.378(7) . . ? N4 C16 1.383(7) . . ? N4 C19 1.382(7) . . ? C1 C2 1.435(8) . . ? C1 C20 1.391(8) . . ? C2 C3 1.356(8) . . ? C2 H2 0.95 . . no C3 C4 1.431(7) . . ? C3 H3 0.95 . . no C4 C5 1.393(7) . . ? C5 C6 1.395(7) . . ? C6 C7 1.427(7) . . ? C7 C8 1.345(8) . . ? C7 H7 0.95 . . no C8 C9 1.419(8) . . ? C8 H8 0.95 . . no C9 C10 1.395(8) . . ? C10 C11 1.390(8) . . ? C10 C101 1.499(8) . . ? C11 C12 1.437(8) . . ? C12 C13 1.349(9) . . ? C12 H12 0.95 . . no C13 C14 1.430(9) . . ? C13 H13 0.95 . . no C14 C15 1.367(9) . . ? C15 C16 1.388(9) . . ? C16 C17 1.421(9) . . ? C17 C18 1.343(9) . . ? C17 H17 0.95 . . no C18 C19 1.433(8) . . ? C18 H18 0.95 . . no C19 C20 1.387(8) . . ? C20 C201 1.501(8) . . ? C101 C102 1.368(9) . . ? C101 C106 1.386(9) . . ? C102 C103 1.39(1) . . ? C102 H102 0.95 . . no C103 C104 1.35(1) . . ? C103 H103 0.95 . . no C104 C105 1.37(1) . . ? C104 H104 0.95 . . no C105 C106 1.384(9) . . ? C105 H105 0.95 . . no C106 H106 0.95 . . no C111 C112 1.399(8) . . ? C111 C116 1.390(8) . . ? C112 C113 1.372(9) . . ? C112 H112 0.95 . . no C113 C114 1.39(1) . . ? C113 H113 0.95 . . no C114 C115 1.37(1) . . ? C114 H114 0.95 . . no C115 C116 1.38(1) . . ? C115 H115 0.95 . . no C116 H116 0.95 . . no C121 C122 1.372(8) . . ? C121 C126 1.408(9) . . ? C122 C123 1.382(9) . . ? C122 H122 0.95 . . no C123 C124 1.38(1) . . ? C123 H123 0.95 . . no C124 C125 1.37(1) . . ? C124 H124 0.95 . . no C125 C126 1.378(9) . . ? C125 H125 0.95 . . no C126 H126 0.95 . . no C131 C132 1.393(9) . . ? C131 C136 1.373(8) . . ? C132 C133 1.371(9) . . ? C132 H132 0.95 . . no C133 C134 1.35(1) . . ? C133 H133 0.95 . . no C134 C135 1.34(1) . . ? C134 H134 0.95 . . no C135 C136 1.392(9) . . ? C135 H135 0.95 . . no C136 H136 0.95 . . no C201 C202 1.35(1) . . ? C201 C206 1.36(1) . . ? C202 C203 1.39(1) . . ? C202 H202 0.95 . . no C203 C204 1.37(1) . . ? C203 H203 0.95 . . no C204 C205 1.29(1) . . ? C204 H204 0.95 . . no C205 C206 1.41(1) . . ? C205 H205 0.95 . . no C206 H206 0.95 . . no C211 C212 1.397(8) . . ? C211 C216 1.379(8) . . ? C212 C213 1.394(9) . . ? C212 H212 0.95 . . no C213 C214 1.372(9) . . ? C213 H213 0.95 . . no C214 C215 1.374(9) . . ? C214 H214 0.95 . . no C215 C216 1.384(8) . . ? C215 H215 0.95 . . no C216 H216 0.95 . . no C221 C222 1.367(8) . . ? C221 C226 1.387(9) . . ? C222 C223 1.380(9) . . ? C222 H222 0.95 . . no C223 C224 1.36(1) . . ? C223 H223 0.95 . . no C224 C225 1.35(1) . . ? C224 H224 0.95 . . no C225 C226 1.387(9) . . ? C225 H225 0.95 . . no C226 H226 0.95 . . no C231 C232 1.385(9) . . ? C231 C236 1.392(9) . . ? C232 C233 1.382(9) . . ? C232 H232 0.95 . . no C233 C234 1.35(1) . . ? C233 H233 0.95 . . no C234 C235 1.37(1) . . ? C234 H234 0.95 . . no C235 C236 1.38(1) . . ? C235 H235 0.95 . . no C236 H236 0.95 . . no #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Br1 Pt P1 89.38(6) . . . ? Br1 Pt P2 91.32(6) . . . ? Br1 Pt C5 177.6(2) . . . ? P1 Pt P2 176.22(6) . . . ? P1 Pt C5 88.4(2) . . . ? P2 Pt C5 90.9(2) . . . ? N1 Ni N2 90.8(2) . . . ? N1 Ni N3 176.7(2) . . . ? N1 Ni N4 89.4(2) . . . ? N2 Ni N3 89.3(2) . . . ? N2 Ni N4 176.5(2) . . . ? N3 Ni N4 90.7(2) . . . ? Pt P1 C111 116.1(2) . . . ? Pt P1 C121 117.0(2) . . . ? Pt P1 C131 109.0(2) . . . ? C111 P1 C121 103.1(3) . . . ? C111 P1 C131 105.1(3) . . . ? C121 P1 C131 105.4(3) . . . ? Pt P2 C211 115.8(2) . . . ? Pt P2 C221 113.4(2) . . . ? Pt P2 C231 113.3(2) . . . ? C211 P2 C221 104.6(3) . . . ? C211 P2 C231 102.2(3) . . . ? C221 P2 C231 106.3(3) . . . ? Ni N1 C1 127.6(4) . . . ? Ni N1 C4 127.6(4) . . . ? C1 N1 C4 104.6(5) . . . ? Ni N2 C6 126.2(4) . . . ? Ni N2 C9 128.8(4) . . . ? C6 N2 C9 104.6(4) . . . ? Ni N3 C11 127.7(4) . . . ? Ni N3 C14 127.1(4) . . . ? C11 N3 C14 105.0(5) . . . ? Ni N4 C16 127.3(4) . . . ? Ni N4 C19 128.2(4) . . . ? C16 N4 C19 104.5(5) . . . ? N1 C1 C2 110.8(5) . . . ? N1 C1 C20 125.2(5) . . . ? C2 C1 C20 123.7(6) . . . ? C1 C2 C3 107.0(5) . . . ? C1 C2 H2 126.5 . . . no C3 C2 H2 126.5 . . . no C2 C3 C4 107.1(5) . . . ? C2 C3 H3 126.4 . . . no C4 C3 H3 126.4 . . . no N1 C4 C3 110.4(5) . . . ? N1 C4 C5 126.1(5) . . . ? C3 C4 C5 123.5(5) . . . ? Pt C5 C4 119.0(4) . . . ? Pt C5 C6 120.6(4) . . . ? C4 C5 C6 119.8(5) . . . ? N2 C6 C5 127.1(5) . . . ? N2 C6 C7 109.5(5) . . . ? C5 C6 C7 122.8(5) . . . ? C6 C7 C8 107.9(5) . . . ? C6 C7 H7 126.1 . . . no C8 C7 H7 126.0 . . . no C7 C8 C9 106.5(5) . . . ? C7 C8 H8 126.7 . . . no C9 C8 H8 126.7 . . . no N2 C9 C8 111.2(5) . . . ? N2 C9 C10 125.2(5) . . . ? C8 C9 C10 123.6(6) . . . ? C9 C10 C11 121.1(6) . . . ? C9 C10 C101 117.6(5) . . . ? C11 C10 C101 120.9(5) . . . ? N3 C11 C10 124.5(5) . . . ? N3 C11 C12 110.4(6) . . . ? C10 C11 C12 124.1(6) . . . ? C11 C12 C13 106.5(6) . . . ? C11 C12 H12 126.8 . . . no C13 C12 H12 126.8 . . . no C12 C13 C14 107.6(6) . . . ? C12 C13 H13 126.2 . . . no C14 C13 H13 126.2 . . . no N3 C14 C13 110.3(6) . . . ? N3 C14 C15 123.9(6) . . . ? C13 C14 C15 125.6(6) . . . ? Br2 C15 C14 117.8(5) . . . ? Br2 C15 C16 116.6(5) . . . ? C14 C15 C16 125.6(6) . . . ? N4 C16 C15 122.5(6) . . . ? N4 C16 C17 111.1(6) . . . ? C15 C16 C17 125.6(6) . . . ? C16 C17 C18 106.7(6) . . . ? C16 C17 H17 126.7 . . . no C18 C17 H17 126.7 . . . no C17 C18 C19 107.6(6) . . . ? C17 C18 H18 126.2 . . . no C19 C18 H18 126.2 . . . no N4 C19 C18 110.0(6) . . . ? N4 C19 C20 125.1(5) . . . ? C18 C19 C20 124.8(6) . . . ? C1 C20 C19 121.3(6) . . . ? C1 C20 C201 118.7(6) . . . ? C19 C20 C201 119.9(6) . . . ? C10 C101 C102 120.4(6) . . . ? C10 C101 C106 121.7(6) . . . ? C102 C101 C106 117.7(6) . . . ? C101 C102 C103 121.2(7) . . . ? C101 C102 H102 119.4 . . . no C103 C102 H102 119.4 . . . no C102 C103 C104 120.4(8) . . . ? C102 C103 H103 119.8 . . . no C104 C103 H103 119.8 . . . no C103 C104 C105 119.8(8) . . . ? C103 C104 H104 120.1 . . . no C105 C104 H104 120.1 . . . no C104 C105 C106 120.1(7) . . . ? C104 C105 H105 119.9 . . . no C106 C105 H105 120.0 . . . no C101 C106 C105 120.8(7) . . . ? C101 C106 H106 119.6 . . . no C105 C106 H106 119.6 . . . no P1 C111 C112 119.6(5) . . . ? P1 C111 C116 122.5(5) . . . ? C112 C111 C116 117.7(6) . . . ? C111 C112 C113 121.0(7) . . . ? C111 C112 H112 119.5 . . . no C113 C112 H112 119.5 . . . no C112 C113 C114 120.6(7) . . . ? C112 C113 H113 119.7 . . . no C114 C113 H113 119.7 . . . no C113 C114 C115 118.9(7) . . . ? C113 C114 H114 120.6 . . . no C115 C114 H114 120.6 . . . no C114 C115 C116 121.2(7) . . . ? C114 C115 H115 119.4 . . . no C116 C115 H115 119.4 . . . no C111 C116 C115 120.5(7) . . . ? C111 C116 H116 119.7 . . . no C115 C116 H116 119.7 . . . no P1 C121 C122 122.1(5) . . . ? P1 C121 C126 118.5(5) . . . ? C122 C121 C126 119.3(6) . . . ? C121 C122 C123 121.3(7) . . . ? C121 C122 H122 119.4 . . . no C123 C122 H122 119.4 . . . no C122 C123 C124 118.6(7) . . . ? C122 C123 H123 120.7 . . . no C124 C123 H123 120.7 . . . no C123 C124 C125 121.2(7) . . . ? C123 C124 H124 119.4 . . . no C125 C124 H124 119.4 . . . no C124 C125 C126 120.1(7) . . . ? C124 C125 H125 120.0 . . . no C126 C125 H125 119.9 . . . no C121 C126 C125 119.4(7) . . . ? C121 C126 H126 120.3 . . . no C125 C126 H126 120.3 . . . no P1 C131 C132 118.3(5) . . . ? P1 C131 C136 124.1(5) . . . ? C132 C131 C136 117.5(6) . . . ? C131 C132 C133 120.1(7) . . . ? C131 C132 H132 119.9 . . . no C133 C132 H132 119.9 . . . no C132 C133 C134 121.3(8) . . . ? C132 C133 H133 119.3 . . . no C134 C133 H133 119.3 . . . no C133 C134 C135 119.7(7) . . . ? C133 C134 H134 120.2 . . . no C135 C134 H134 120.2 . . . no C134 C135 C136 120.6(8) . . . ? C134 C135 H135 119.7 . . . no C136 C135 H135 119.7 . . . no C131 C136 C135 120.5(7) . . . ? C131 C136 H136 119.7 . . . no C135 C136 H136 119.7 . . . no C20 C201 C202 119.2(7) . . . ? C20 C201 C206 123.0(7) . . . ? C202 C201 C206 117.8(7) . . . ? C201 C202 C203 121.6(9) . . . ? C201 C202 H202 119.2 . . . no C203 C202 H202 119.2 . . . no C202 C203 C204 118(1) . . . ? C202 C203 H203 120.8 . . . no C204 C203 H203 120.7 . . . no C203 C204 C205 121(1) . . . ? C203 C204 H204 119.7 . . . no C205 C204 H204 119.6 . . . no C204 C205 C206 121(1) . . . ? C204 C205 H205 119.4 . . . no C206 C205 H205 119.3 . . . no C201 C206 C205 120.0(9) . . . ? C201 C206 H206 120.0 . . . no C205 C206 H206 120.0 . . . no P2 C211 C212 118.6(5) . . . ? P2 C211 C216 121.9(5) . . . ? C212 C211 C216 119.3(5) . . . ? C211 C212 C213 119.7(6) . . . ? C211 C212 H212 120.1 . . . no C213 C212 H212 120.2 . . . no C212 C213 C214 119.9(6) . . . ? C212 C213 H213 120.0 . . . no C214 C213 H213 120.1 . . . no C213 C214 C215 120.5(6) . . . ? C213 C214 H214 119.8 . . . no C215 C214 H214 119.7 . . . no C214 C215 C216 120.1(6) . . . ? C214 C215 H215 120.0 . . . no C216 C215 H215 120.0 . . . no C211 C216 C215 120.5(6) . . . ? C211 C216 H216 119.8 . . . no C215 C216 H216 119.8 . . . no P2 C221 C222 119.6(5) . . . ? P2 C221 C226 121.0(5) . . . ? C222 C221 C226 119.3(6) . . . ? C221 C222 C223 120.3(7) . . . ? C221 C222 H222 119.8 . . . no C223 C222 H222 119.8 . . . no C222 C223 C224 120.4(7) . . . ? C222 C223 H223 119.8 . . . no C224 C223 H223 119.8 . . . no C223 C224 C225 119.8(7) . . . ? C223 C224 H224 120.1 . . . no C225 C224 H224 120.1 . . . no C224 C225 C226 120.8(7) . . . ? C224 C225 H225 119.6 . . . no C226 C225 H225 119.6 . . . no C221 C226 C225 119.3(7) . . . ? C221 C226 H226 120.4 . . . no C225 C226 H226 120.4 . . . no P2 C231 C232 120.0(5) . . . ? P2 C231 C236 121.6(5) . . . ? C232 C231 C236 118.2(6) . . . ? C231 C232 C233 121.3(7) . . . ? C231 C232 H232 119.4 . . . no C233 C232 H232 119.3 . . . no C232 C233 C234 119.5(8) . . . ? C232 C233 H233 120.3 . . . no C234 C233 H233 120.2 . . . no C233 C234 C235 120.6(8) . . . ? C233 C234 H234 119.7 . . . no C235 C234 H234 119.7 . . . no C234 C235 C236 120.7(8) . . . ? C234 C235 H235 119.7 . . . no C236 C235 H235 119.7 . . . no C231 C236 C235 119.8(8) . . . ? C231 C236 H236 120.1 . . . no C235 C236 H236 120.1 . . . 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 Br2 H17 2.8883 . 2_568 no N3 H215 2.8622 . 2_557 no N4 H114 2.8051 . 2_567 no N4 H135 3.0491 . 1_556 no N4 C114 3.349(9) . 2_567 no C2 H225 2.9165 . 2_657 no C7 H133 2.8509 . 2_556 no C8 H214 2.9693 . 2_557 no C10 C215 3.543(9) . 2_557 no C11 H215 2.9647 . 2_557 no C11 C215 3.450(9) . 2_557 no C14 C113 3.471(9) . 2_567 no C15 C114 3.57(1) . 2_567 no C15 C135 3.57(1) . 1_556 no C16 H135 2.8497 . 1_556 no C16 C135 3.37(1) . 1_556 no C16 C114 3.41(1) . 2_567 no C17 C136 3.58(1) . 1_556 no C103 C203 3.49(2) . 2_567 no C106 C214 3.41(1) . 2_557 no C203 C203 3.57(2) . 2_667 no C214 H106 2.9195 . 2_557 no C214 H214 3.0569 . 2_557 no C214 C214 3.35(1) . 2_557 no C214 C215 3.446(9) . 2_557 no C215 H134 2.9328 . 2_556 no C215 H214 2.9516 . 2_557 no C215 H106 2.9709 . 2_557 no C216 H134 3.0012 . 2_556 no C225 H206 3.0103 . 2_657 no C233 H103 3.0298 . 2_556 no C235 H124 2.9042 . 2_656 no C236 H123 3.0255 . 2_656 no H3 H104 2.5307 . 1_655 no H7 H133 2.1896 . 2_556 no H103 H123 2.5698 . 1_455 no H116 H233 2.6103 . 2_556 no H124 H235 2.6284 . 2_656 no H125 H235 2.4153 . 1_565 no H134 H215 2.5723 . 2_556 no H134 H214 2.6697 . 1_554 no H135 H213 2.5820 . 1_554 no H135 H224 2.5840 . 2_656 no H205 H235 2.6517 . 2_657 no H205 H236 2.6949 . 2_657 no H213 H224 2.4415 . 2_657 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 Pt P1 C111 C112 . . . . 79.8(5) no Pt P1 C111 C116 . . . . -95.8(5) no Pt P1 C121 C122 . . . . 20.3(6) no Pt P1 C121 C126 . . . . -163.4(4) no Pt P1 C131 C132 . . . . 41.3(6) no Pt P1 C131 C136 . . . . -134.5(5) no Pt P2 C211 C212 . . . . -68.6(5) no Pt P2 C211 C216 . . . . 106.8(5) no Pt P2 C221 C222 . . . . -36.0(6) no Pt P2 C221 C226 . . . . 146.1(6) no Pt P2 C231 C232 . . . . -27.3(6) no Pt P2 C231 C236 . . . . 157.8(5) no Pt C5 C4 N1 . . . . 176.3(4) no Pt C5 C4 C3 . . . . -1.2(8) no Pt C5 C6 N2 . . . . -165.9(4) no Pt C5 C6 C7 . . . . 5.3(8) no Br1 Pt P1 C111 . . . . 170.1(2) no Br1 Pt P1 C121 . . . . -67.7(2) no Br1 Pt P1 C131 . . . . 51.7(2) no Br1 Pt P2 C211 . . . . -160.8(2) no Br1 Pt P2 C221 . . . . 78.2(2) no Br1 Pt P2 C231 . . . . -43.2(2) no Br1 Pt C5 C4 . . . . -59(4) no Br1 Pt C5 C6 . . . . 112(4) no Br2 C15 C14 N3 . . . . -169.2(5) no Br2 C15 C14 C13 . . . . 16(1) no Br2 C15 C16 N4 . . . . 177.5(5) no Br2 C15 C16 C17 . . . . -14(1) no Ni N1 C1 C2 . . . . -174.0(4) no Ni N1 C1 C20 . . . . 12.7(9) no Ni N1 C4 C3 . . . . 176.5(4) no Ni N1 C4 C5 . . . . -1.4(8) no Ni N2 C6 C5 . . . . -18.6(8) no Ni N2 C6 C7 . . . . 169.2(4) no Ni N2 C9 C8 . . . . -170.3(4) no Ni N2 C9 C10 . . . . 7.7(9) no Ni N3 C11 C10 . . . . 19.1(9) no Ni N3 C11 C12 . . . . -172.0(5) no Ni N3 C14 C13 . . . . 173.7(5) no Ni N3 C14 C15 . . . . -1.8(9) no Ni N4 C16 C15 . . . . -14.3(9) no Ni N4 C16 C17 . . . . 175.5(4) no Ni N4 C19 C18 . . . . -177.2(4) no Ni N4 C19 C20 . . . . -0.5(9) no P1 Pt P2 C211 . . . . -60.2(9) no P1 Pt P2 C221 . . . . 178.8(8) no P1 Pt P2 C231 . . . . 57.4(9) no P1 Pt C5 C4 . . . . -84.1(4) no P1 Pt C5 C6 . . . . 86.9(5) no P1 C111 C112 C113 . . . . -173.2(5) no P1 C111 C116 C115 . . . . 174.1(6) no P1 C121 C122 C123 . . . . 176.7(5) no P1 C121 C126 C125 . . . . -176.5(6) no P1 C131 C132 C133 . . . . 179.7(6) no P1 C131 C136 C135 . . . . 176.6(6) no P2 Pt P1 C111 . . . . 69.4(9) no P2 Pt P1 C121 . . . . -168.4(8) no P2 Pt P1 C131 . . . . -49.0(9) no P2 Pt C5 C4 . . . . 99.7(4) no P2 Pt C5 C6 . . . . -89.4(5) no P2 C211 C212 C213 . . . . 175.7(5) no P2 C211 C216 C215 . . . . -175.6(5) no P2 C221 C222 C223 . . . . -177.4(6) no P2 C221 C226 C225 . . . . 179.0(7) no P2 C231 C232 C233 . . . . -175.1(6) no P2 C231 C236 C235 . . . . 175.2(6) no N1 Ni N2 C6 . . . . 16.8(5) no N1 Ni N2 C9 . . . . -170.9(5) no N1 Ni N3 C11 . . . . 72(3) no N1 Ni N3 C14 . . . . -102(3) no N1 Ni N4 C16 . . . . -165.8(5) no N1 Ni N4 C19 . . . . 12.4(5) no N1 C1 C2 C3 . . . . -2.8(7) no N1 C1 C20 C19 . . . . 5(1) no N1 C1 C20 C201 . . . . -178.5(6) no N1 C4 C3 C2 . . . . -3.7(7) no N1 C4 C5 C6 . . . . 5.3(9) no N2 Ni N1 C1 . . . . 165.5(5) no N2 Ni N1 C4 . . . . -7.8(5) no N2 Ni N3 C11 . . . . -18.4(5) no N2 Ni N3 C14 . . . . 166.7(5) no N2 Ni N4 C16 . . . . -72(3) no N2 Ni N4 C19 . . . . 106(3) no N2 C6 C5 C4 . . . . 5.0(9) no N2 C6 C7 C8 . . . . 4.4(7) no N2 C9 C8 C7 . . . . -0.7(7) no N2 C9 C10 C11 . . . . -13(1) no N2 C9 C10 C101 . . . . 174.5(6) no N3 Ni N1 C1 . . . . 75(3) no N3 Ni N1 C4 . . . . -99(3) no N3 Ni N2 C6 . . . . -166.5(5) no N3 Ni N2 C9 . . . . 5.8(5) no N3 Ni N4 C16 . . . . 17.6(5) no N3 Ni N4 C19 . . . . -164.3(5) no N3 C11 C10 C9 . . . . -1(1) no N3 C11 C10 C101 . . . . 171.6(6) no N3 C11 C12 C13 . . . . -4.0(8) no N3 C14 C13 C12 . . . . -0.3(9) no N3 C14 C15 C16 . . . . 12(1) no N4 Ni N1 C1 . . . . -18.0(5) no N4 Ni N1 C4 . . . . 168.7(5) no N4 Ni N2 C6 . . . . -77(3) no N4 Ni N2 C9 . . . . 96(3) no N4 Ni N3 C11 . . . . 165.1(5) no N4 Ni N3 C14 . . . . -9.8(5) no N4 C16 C15 C14 . . . . -3(1) no N4 C16 C17 C18 . . . . 3.7(8) no N4 C19 C18 C17 . . . . 1.0(8) no N4 C19 C20 C1 . . . . -12(1) no N4 C19 C20 C201 . . . . 172.4(6) no C1 N1 C4 C3 . . . . 1.9(6) no C1 N1 C4 C5 . . . . -175.9(6) no C1 C2 C3 C4 . . . . 3.8(7) no C1 C20 C19 C18 . . . . 164.6(6) no C1 C20 C201 C202 . . . . 77.8(9) no C1 C20 C201 C206 . . . . -101.5(9) no C2 C1 N1 C4 . . . . 0.5(6) no C2 C1 C20 C19 . . . . -167.0(6) no C2 C1 C20 C201 . . . . 9(1) no C2 C3 C4 C5 . . . . 174.2(6) no C3 C2 C1 C20 . . . . 170.6(6) no C3 C4 C5 C6 . . . . -172.3(6) no C4 N1 C1 C20 . . . . -172.8(6) no C4 C5 C6 C7 . . . . 176.2(6) no C5 Pt P1 C111 . . . . -10.9(3) no C5 Pt P1 C121 . . . . 111.3(3) no C5 Pt P1 C131 . . . . -129.3(3) no C5 Pt P2 C211 . . . . 20.1(3) no C5 Pt P2 C221 . . . . -100.9(3) no C5 Pt P2 C231 . . . . 137.7(3) no C5 C6 N2 C9 . . . . 167.5(6) no C5 C6 C7 C8 . . . . -168.2(6) no C6 N2 C9 C8 . . . . 3.3(7) no C6 N2 C9 C10 . . . . -178.7(6) no C6 C7 C8 C9 . . . . -2.2(7) no C7 C6 N2 C9 . . . . -4.6(6) no C7 C8 C9 C10 . . . . -178.7(6) no C8 C9 C10 C11 . . . . 165.2(6) no C8 C9 C10 C101 . . . . -7.7(9) no C9 C10 C11 C12 . . . . -168.4(6) no C9 C10 C101 C102 . . . . -59.0(9) no C9 C10 C101 C106 . . . . 115.9(7) no C10 C11 N3 C14 . . . . -165.1(6) no C10 C11 C12 C13 . . . . 164.9(7) no C10 C101 C102 C103 . . . . 173.9(8) no C10 C101 C106 C105 . . . . -172.5(7) no C11 N3 C14 C13 . . . . -2.1(7) no C11 N3 C14 C15 . . . . -177.7(6) no C11 C10 C101 C102 . . . . 128.2(8) no C11 C10 C101 C106 . . . . -56.9(9) no C11 C12 C13 C14 . . . . 2.5(8) no C12 C11 N3 C14 . . . . 3.8(7) no C12 C11 C10 C101 . . . . 4(1) no C12 C13 C14 C15 . . . . 175.1(7) no C13 C14 C15 C16 . . . . -163.3(7) no C14 C15 C16 C17 . . . . 165.6(7) no C15 C16 N4 C19 . . . . 167.3(6) no C15 C16 C17 C18 . . . . -166.2(7) no C16 N4 C19 C18 . . . . 1.3(7) no C16 N4 C19 C20 . . . . 177.9(6) no C16 C17 C18 C19 . . . . -2.7(8) no C17 C16 N4 C19 . . . . -3.0(7) no C17 C18 C19 C20 . . . . -175.7(7) no C18 C19 C20 C201 . . . . -11(1) no C19 C20 C201 C202 . . . . -106.1(9) no C19 C20 C201 C206 . . . . 75(1) no C20 C201 C202 C203 . . . . -177.6(8) no C20 C201 C206 C205 . . . . 177.7(9) no C101 C102 C103 C104 . . . . -0(2) no C101 C106 C105 C104 . . . . -3(1) no C102 C101 C106 C105 . . . . 3(1) no C102 C103 C104 C105 . . . . 0(2) no C103 C102 C101 C106 . . . . -1(1) no C103 C104 C105 C106 . . . . 1(2) no C111 P1 C121 C122 . . . . 149.0(5) no C111 P1 C121 C126 . . . . -34.7(5) no C111 P1 C131 C132 . . . . -83.7(6) no C111 P1 C131 C136 . . . . 100.4(6) no C111 C112 C113 C114 . . . . -1(1) no C111 C116 C115 C114 . . . . -1(1) no C112 C111 P1 C121 . . . . -49.5(6) no C112 C111 P1 C131 . . . . -159.7(5) no C112 C111 C116 C115 . . . . -2(1) no C112 C113 C114 C115 . . . . -2(1) no C113 C112 C111 C116 . . . . 3(1) no C113 C114 C115 C116 . . . . 3(1) no C116 C111 P1 C121 . . . . 134.9(6) no C116 C111 P1 C131 . . . . 24.7(6) no C121 P1 C131 C132 . . . . 167.7(6) no C121 P1 C131 C136 . . . . -8.2(6) no C121 C122 C123 C124 . . . . -0(1) no C121 C126 C125 C124 . . . . -0(1) no C122 C121 P1 C131 . . . . -100.9(5) no C122 C121 C126 C125 . . . . -0(1) no C122 C123 C124 C125 . . . . -1(1) no C123 C122 C121 C126 . . . . 0(1) no C123 C124 C125 C126 . . . . 1(1) no C126 C121 P1 C131 . . . . 75.3(5) no C131 C132 C133 C134 . . . . 4(1) no C131 C136 C135 C134 . . . . 3(1) no C132 C131 C136 C135 . . . . 1(1) no C132 C133 C134 C135 . . . . -1(2) no C133 C132 C131 C136 . . . . -4(1) no C133 C134 C135 C136 . . . . -3(1) no C201 C202 C203 C204 . . . . -2(2) no C201 C206 C205 C204 . . . . 2(2) no C202 C201 C206 C205 . . . . -2(2) no C202 C203 C204 C205 . . . . 3(2) no C203 C202 C201 C206 . . . . 2(1) no C203 C204 C205 C206 . . . . -2(2) no C211 P2 C221 C222 . . . . -163.1(6) no C211 P2 C221 C226 . . . . 19.0(7) no C211 P2 C231 C232 . . . . 98.0(5) no C211 P2 C231 C236 . . . . -76.9(6) no C211 C212 C213 C214 . . . . 0(1) no C211 C216 C215 C214 . . . . 0(1) no C212 C211 P2 C221 . . . . 57.0(6) no C212 C211 P2 C231 . . . . 167.7(5) no C212 C211 C216 C215 . . . . -0(1) no C212 C213 C214 C215 . . . . -0(1) no C213 C212 C211 C216 . . . . 0(1) no C213 C214 C215 C216 . . . . 0(1) no C216 C211 P2 C221 . . . . -127.6(5) no C216 C211 P2 C231 . . . . -16.9(6) no C221 P2 C231 C232 . . . . -152.6(5) no C221 P2 C231 C236 . . . . 32.5(6) no C221 C222 C223 C224 . . . . -0(1) no C221 C226 C225 C224 . . . . -3(2) no C222 C221 P2 C231 . . . . 89.2(6) no C222 C221 C226 C225 . . . . 1(1) no C222 C223 C224 C225 . . . . -2(2) no C223 C222 C221 C226 . . . . 1(1) no C223 C224 C225 C226 . . . . 4(2) no C226 C221 P2 C231 . . . . -88.6(7) no C231 C232 C233 C234 . . . . -1(1) no C231 C236 C235 C234 . . . . 0(1) no C232 C231 C236 C235 . . . . 0(1) no C232 C233 C234 C235 . . . . 1(1) no C233 C232 C231 C236 . . . . -0(1) no C233 C234 C235 C236 . . . . -1(1) no #============================================================================== # End of CIF #==============================================================================