#------------------------------------------------------------------------------ #$Date: 2014-09-06 06:28:37 +0300 (Sat, 06 Sep 2014) $ #$Revision: 123161 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/75/1517520.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1517520 loop_ _publ_author_name 'Sicilia, Violeta' 'Borja, Pilar' 'Mart\'in, Antonio' _publ_section_title ; Half-Lantern Pt(II) and Pt(III) Complexes. New Cyclometalated Platinum Derivatives ; _journal_issue 3 _journal_name_full Inorganics _journal_page_first 508 _journal_paper_doi 10.3390/inorganics2030508 _journal_volume 2 _journal_year 2014 _chemical_formula_sum 'C37 H22 Br2 Cl2 F6 N6 Pt2 S2' _chemical_formula_weight 1349.63 _chemical_name_systematic ; ? ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 88.942(2) _cell_angle_beta 81.111(2) _cell_angle_gamma 78.410(2) _cell_formula_units_Z 2 _cell_length_a 11.4798(2) _cell_length_b 11.8668(2) _cell_length_c 14.4711(3) _cell_measurement_reflns_used 19466 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.8119 _cell_measurement_theta_min 4.1781 _cell_volume 1907.82(6) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 16.0655 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.915 _diffrn_measurement_details ; 1 omega -80.00 37.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -19.9615 -19.0000 150.0000 117 2 omega -24.00 5.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -19.9615 -99.0000 -120.0000 29 3 omega -19.00 20.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -19.9615 -99.0000 150.0000 39 4 omega -63.00 -37.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -19.9615 -179.0000 -60.0000 26 5 omega -25.00 64.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 22.1490 -99.0000 0.0000 89 6 omega -8.00 95.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 22.1490 77.0000 120.0000 103 7 omega -52.00 54.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -19.9615 37.0000 -150.0000 106 8 omega -44.00 51.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -19.9615 57.0000 -90.0000 95 9 omega -100.00 -34.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -19.9615 -179.0000 -30.0000 66 10 omega -30.00 21.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -19.9615 -94.0000 -19.0000 51 11 omega -2.00 93.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 22.1490 57.0000 -30.0000 95 12 omega -44.00 51.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -19.9615 57.0000 0.0000 95 13 omega -25.00 67.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 22.1490 -99.0000 150.0000 92 14 omega -19.00 30.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 22.1490 94.0000 -160.0000 49 15 omega -2.00 23.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 22.1490 57.0000 60.0000 25 16 omega -2.00 93.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 22.1490 57.0000 120.0000 95 ; _diffrn_measurement_device_type 'Xcalibur, Sapphire3' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.0331589000 _diffrn_orient_matrix_UB_12 -0.0172752000 _diffrn_orient_matrix_UB_13 0.0371119000 _diffrn_orient_matrix_UB_21 0.0345459000 _diffrn_orient_matrix_UB_22 -0.0476110000 _diffrn_orient_matrix_UB_23 -0.0273752000 _diffrn_orient_matrix_UB_31 0.0422119000 _diffrn_orient_matrix_UB_32 0.0340342000 _diffrn_orient_matrix_UB_33 -0.0183018000 _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0318 _diffrn_reflns_av_sigmaI/netI 0.0266 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 41763 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 28.88 _diffrn_reflns_theta_min 4.19 _exptl_absorpt_coefficient_mu 9.737 _exptl_absorpt_correction_T_max 0.3878 _exptl_absorpt_correction_T_min 0.1120 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'dark red' _exptl_crystal_density_diffrn 2.349 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prismatic _exptl_crystal_F_000 1264 _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.12 _refine_diff_density_max 1.252 _refine_diff_density_min -1.942 _refine_diff_density_rms 0.142 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 514 _refine_ls_number_reflns 9166 _refine_ls_number_restraints 12 _refine_ls_restrained_S_all 1.109 _refine_ls_R_factor_all 0.0277 _refine_ls_R_factor_gt 0.0232 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0239P)^2^+1.7455P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0516 _refine_ls_wR_factor_ref 0.0534 _reflns_number_gt 8243 _reflns_number_total 9166 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file s1.cif _[local]_cod_data_source_block 3 _cod_original_cell_volume 1907.83(6) _cod_database_code 1517520 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags Pt1 Pt 0.283540(10) 0.625323(10) 0.747912(8) 0.00901(4) Uani 1 1 d . Pt2 Pt 0.113938(10) 0.523625(10) 0.709792(8) 0.00881(4) Uani 1 1 d . Br1 Br 0.44763(3) 0.73605(3) 0.76874(2) 0.01542(7) Uani 1 1 d . Br2 Br -0.06441(3) 0.43658(3) 0.67923(2) 0.01458(7) Uani 1 1 d . S1 S -0.01517(7) 0.63642(7) 0.82552(5) 0.01207(16) Uani 1 1 d . S2 S 0.30598(7) 0.68200(7) 0.59446(5) 0.01334(16) Uani 1 1 d . N1 N 0.2781(2) 0.5760(2) 0.88778(17) 0.0107(5) Uani 1 1 d . N2 N 0.2239(2) 0.4134(2) 0.60744(18) 0.0119(5) Uani 1 1 d . N3 N 0.1427(2) 0.7765(2) 0.78082(17) 0.0109(5) Uani 1 1 d . N4 N -0.0502(2) 0.8563(2) 0.86291(18) 0.0123(5) Uani 1 1 d . N5 N 0.0742(2) 0.6614(2) 0.61319(18) 0.0112(5) Uani 1 1 d . N6 N 0.1465(2) 0.7803(2) 0.49247(18) 0.0130(6) Uani 1 1 d . F1 F -0.1572(2) 1.0267(2) 0.99202(15) 0.0373(6) Uani 1 1 d . F2 F -0.0650(2) 1.1473(2) 0.9160(2) 0.0450(7) Uani 1 1 d U F3 F -0.20317(19) 1.0873(2) 0.86050(16) 0.0330(6) Uani 1 1 d . F4 F 0.0491(3) 0.9859(2) 0.40183(16) 0.0463(7) Uani 1 1 d . F5 F -0.0919(2) 0.9067(3) 0.3733(2) 0.0648(9) Uani 1 1 d U F6 F 0.0886(2) 0.84161(19) 0.31175(14) 0.0332(6) Uani 1 1 d . C1 C 0.4160(3) 0.4843(3) 0.7299(2) 0.0113(6) Uani 1 1 d . C2 C 0.4903(3) 0.4374(3) 0.6495(2) 0.0161(7) Uani 1 1 d . H2 H 0.4800 0.4714 0.5906 0.019 Uiso 1 1 calc R C3 C 0.5808(3) 0.3396(3) 0.6552(2) 0.0194(7) Uani 1 1 d . H3 H 0.6312 0.3086 0.5994 0.023 Uiso 1 1 calc R C4 C 0.5990(3) 0.2871(3) 0.7384(2) 0.0202(8) Uani 1 1 d . H4 H 0.6605 0.2206 0.7397 0.024 Uiso 1 1 calc R C5 C 0.5260(3) 0.3324(3) 0.8224(2) 0.0146(7) Uani 1 1 d . C6 C 0.5395(3) 0.2846(3) 0.9125(2) 0.0174(7) Uani 1 1 d . H6 H 0.5987 0.2170 0.9172 0.021 Uiso 1 1 calc R C7 C 0.4697(3) 0.3336(3) 0.9912(2) 0.0168(7) Uani 1 1 d . H7 H 0.4820 0.3005 1.0500 0.020 Uiso 1 1 calc R C8 C 0.3781(3) 0.4339(3) 0.9879(2) 0.0129(6) Uani 1 1 d . C9 C 0.3009(3) 0.4885(3) 1.0657(2) 0.0157(7) Uani 1 1 d . H9 H 0.3071 0.4591 1.1266 0.019 Uiso 1 1 calc R C10 C 0.2159(3) 0.5851(3) 1.0533(2) 0.0156(7) Uani 1 1 d . H10 H 0.1633 0.6230 1.1056 0.019 Uiso 1 1 calc R C11 C 0.2073(3) 0.6268(3) 0.9634(2) 0.0131(6) Uani 1 1 d . H11 H 0.1488 0.6939 0.9558 0.016 Uiso 1 1 calc R C12 C 0.3635(3) 0.4805(3) 0.8992(2) 0.0107(6) Uani 1 1 d . C13 C 0.4371(3) 0.4311(3) 0.8158(2) 0.0120(6) Uani 1 1 d . C14 C 0.1613(3) 0.3878(3) 0.7913(2) 0.0112(6) Uani 1 1 d . C15 C 0.1289(3) 0.3727(3) 0.8858(2) 0.0144(7) Uani 1 1 d . H15 H 0.0739 0.4319 0.9222 0.017 Uiso 1 1 calc R C16 C 0.1768(3) 0.2702(3) 0.9284(2) 0.0177(7) Uani 1 1 d . H16 H 0.1540 0.2616 0.9937 0.021 Uiso 1 1 calc R C17 C 0.2557(3) 0.1819(3) 0.8784(2) 0.0184(7) Uani 1 1 d . H17 H 0.2881 0.1141 0.9092 0.022 Uiso 1 1 calc R C18 C 0.2884(3) 0.1924(3) 0.7814(2) 0.0155(7) Uani 1 1 d . C19 C 0.3687(3) 0.1032(3) 0.7224(3) 0.0207(8) Uani 1 1 d . H19 H 0.4016 0.0328 0.7495 0.025 Uiso 1 1 calc R C20 C 0.3977(3) 0.1182(3) 0.6295(2) 0.0198(7) Uani 1 1 d . H20 H 0.4504 0.0580 0.5927 0.024 Uiso 1 1 calc R C21 C 0.3507(3) 0.2230(3) 0.5852(2) 0.0171(7) Uani 1 1 d . C22 C 0.3795(3) 0.2476(3) 0.4901(2) 0.0191(7) Uani 1 1 d . H22 H 0.4347 0.1928 0.4496 0.023 Uiso 1 1 calc R C23 C 0.3276(3) 0.3515(3) 0.4559(2) 0.0174(7) Uani 1 1 d . H23 H 0.3455 0.3678 0.3914 0.021 Uiso 1 1 calc R C24 C 0.2488(3) 0.4326(3) 0.5161(2) 0.0148(7) Uani 1 1 d . H24 H 0.2120 0.5033 0.4915 0.018 Uiso 1 1 calc R C25 C 0.2722(3) 0.3099(3) 0.6417(2) 0.0125(6) Uani 1 1 d . C26 C 0.2403(3) 0.2955(3) 0.7395(2) 0.0126(6) Uani 1 1 d . C27 C 0.0304(3) 0.7671(3) 0.8217(2) 0.0112(6) Uani 1 1 d . C28 C 0.1689(3) 0.8814(3) 0.7721(2) 0.0148(7) Uani 1 1 d . H28 H 0.2448 0.8897 0.7389 0.018 Uiso 1 1 calc R C29 C 0.0891(3) 0.9773(3) 0.8099(2) 0.0153(7) Uani 1 1 d . H29 H 0.1069 1.0521 0.8035 0.018 Uiso 1 1 calc R C30 C -0.0189(3) 0.9580(3) 0.8578(2) 0.0136(7) Uani 1 1 d . C31 C -0.1118(3) 1.0553(3) 0.9071(2) 0.0188(7) Uani 1 1 d . C32 C 0.1625(3) 0.7101(3) 0.5649(2) 0.0121(6) Uani 1 1 d . C33 C -0.0383(3) 0.6958(3) 0.5929(2) 0.0141(7) Uani 1 1 d . H33 H -0.1025 0.6668 0.6283 0.017 Uiso 1 1 calc R C34 C -0.0625(3) 0.7717(3) 0.5223(2) 0.0149(7) Uani 1 1 d . H34 H -0.1419 0.7979 0.5090 0.018 Uiso 1 1 calc R C35 C 0.0355(3) 0.8077(3) 0.4718(2) 0.0147(7) Uani 1 1 d . C36 C 0.0211(3) 0.8854(3) 0.3890(2) 0.0209(8) Uani 1 1 d . Cl1 Cl 0.43030(10) 0.04788(10) 0.10385(7) 0.0351(2) Uani 1 1 d . Cl2 Cl 0.29278(12) 0.08354(13) 0.29070(9) 0.0572(4) Uani 1 1 d . C37 C 0.3213(4) 0.1420(4) 0.1788(3) 0.0367(11) Uani 1 1 d . H37A H 0.2457 0.1594 0.1516 0.044 Uiso 1 1 calc R H37B H 0.3489 0.2151 0.1844 0.044 Uiso 1 1 calc R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.00891(6) 0.01014(7) 0.00817(6) 0.00102(5) -0.00228(4) -0.00167(5) Pt2 0.00956(6) 0.00866(7) 0.00833(6) 0.00068(4) -0.00191(4) -0.00174(5) Br1 0.01413(16) 0.01902(18) 0.01587(16) 0.00171(13) -0.00590(12) -0.00727(13) Br2 0.01478(16) 0.01415(17) 0.01676(16) 0.00005(13) -0.00442(12) -0.00594(13) S1 0.0128(4) 0.0098(4) 0.0130(4) -0.0008(3) -0.0002(3) -0.0021(3) S2 0.0120(4) 0.0184(4) 0.0104(4) 0.0036(3) -0.0030(3) -0.0042(3) N1 0.0119(13) 0.0119(14) 0.0088(12) 0.0022(10) -0.0027(10) -0.0028(11) N2 0.0106(13) 0.0132(15) 0.0120(13) -0.0005(11) -0.0014(10) -0.0031(11) N3 0.0108(13) 0.0106(14) 0.0100(12) -0.0004(10) -0.0031(10) 0.0017(11) N4 0.0126(13) 0.0120(14) 0.0121(13) -0.0004(11) -0.0049(10) 0.0007(11) N5 0.0119(13) 0.0106(14) 0.0113(12) 0.0005(10) -0.0029(10) -0.0019(11) N6 0.0142(13) 0.0124(15) 0.0112(13) 0.0016(11) -0.0006(10) -0.0006(11) F1 0.0553(16) 0.0270(14) 0.0176(11) 0.0005(9) 0.0052(11) 0.0118(12) F2 0.0344(13) 0.0244(13) 0.0740(17) -0.0233(12) 0.0042(12) -0.0083(11) F3 0.0232(12) 0.0374(15) 0.0308(12) -0.0029(11) -0.0085(10) 0.0155(10) F4 0.098(2) 0.0148(13) 0.0252(12) 0.0064(10) -0.0072(14) -0.0125(14) F5 0.0297(13) 0.096(2) 0.0666(17) 0.0637(16) -0.0160(12) -0.0079(14) F6 0.0594(16) 0.0210(12) 0.0145(10) 0.0032(9) -0.0020(10) 0.0000(11) C1 0.0101(15) 0.0106(16) 0.0136(15) 0.0000(12) -0.0034(12) -0.0018(12) C2 0.0157(16) 0.0214(19) 0.0109(15) 0.0002(13) -0.0017(13) -0.0032(14) C3 0.0158(17) 0.022(2) 0.0172(17) -0.0042(14) -0.0006(13) 0.0024(15) C4 0.0152(17) 0.020(2) 0.0219(18) -0.0012(15) -0.0041(14) 0.0050(14) C5 0.0186(17) 0.0113(17) 0.0147(16) 0.0003(13) -0.0065(13) -0.0018(14) C6 0.0185(17) 0.0125(18) 0.0217(17) 0.0030(14) -0.0079(14) -0.0013(14) C7 0.0192(17) 0.0165(18) 0.0168(16) 0.0041(13) -0.0084(13) -0.0042(14) C8 0.0144(15) 0.0131(17) 0.0132(15) 0.0032(12) -0.0055(12) -0.0056(13) C9 0.0207(17) 0.0180(19) 0.0110(15) 0.0039(13) -0.0050(13) -0.0083(14) C10 0.0187(17) 0.0191(19) 0.0090(15) -0.0007(13) -0.0007(13) -0.0051(14) C11 0.0137(15) 0.0121(17) 0.0130(15) -0.0011(12) -0.0028(12) -0.0006(13) C12 0.0106(15) 0.0100(16) 0.0122(15) 0.0019(12) -0.0041(12) -0.0020(12) C13 0.0098(15) 0.0129(17) 0.0131(15) 0.0028(12) -0.0029(12) -0.0012(13) C14 0.0115(15) 0.0087(16) 0.0145(15) 0.0039(12) -0.0054(12) -0.0021(12) C15 0.0162(16) 0.0144(18) 0.0132(15) 0.0021(13) -0.0035(13) -0.0037(14) C16 0.0220(18) 0.0182(19) 0.0161(16) 0.0046(14) -0.0058(14) -0.0099(15) C17 0.0224(18) 0.0127(18) 0.0229(18) 0.0076(14) -0.0096(14) -0.0063(15) C18 0.0137(16) 0.0118(17) 0.0217(17) 0.0026(13) -0.0069(13) -0.0008(13) C19 0.0189(18) 0.0107(18) 0.032(2) 0.0008(15) -0.0083(15) 0.0016(14) C20 0.0161(17) 0.0142(18) 0.0262(19) -0.0058(14) -0.0014(14) 0.0027(14) C21 0.0147(16) 0.0170(19) 0.0199(17) -0.0050(14) -0.0028(13) -0.0032(14) C22 0.0141(16) 0.021(2) 0.0207(17) -0.0065(14) 0.0009(14) -0.0023(14) C23 0.0172(17) 0.022(2) 0.0136(16) -0.0041(14) 0.0000(13) -0.0062(15) C24 0.0156(16) 0.0158(18) 0.0134(15) -0.0022(13) -0.0006(12) -0.0053(14) C25 0.0135(15) 0.0072(16) 0.0168(16) -0.0025(12) -0.0030(13) -0.0015(13) C26 0.0145(16) 0.0115(17) 0.0140(15) 0.0015(12) -0.0056(12) -0.0057(13) C27 0.0115(15) 0.0132(17) 0.0096(14) 0.0019(12) -0.0052(12) -0.0014(13) C28 0.0164(16) 0.0154(18) 0.0145(16) 0.0053(13) -0.0050(13) -0.0059(14) C29 0.0192(17) 0.0121(17) 0.0169(16) 0.0034(13) -0.0084(13) -0.0047(14) C30 0.0170(16) 0.0112(17) 0.0135(15) -0.0003(13) -0.0083(13) -0.0008(13) C31 0.0180(17) 0.0162(19) 0.0224(18) 0.0003(14) -0.0050(14) -0.0030(14) C32 0.0133(15) 0.0113(17) 0.0117(15) -0.0027(12) -0.0010(12) -0.0027(13) C33 0.0113(15) 0.0161(18) 0.0153(16) -0.0031(13) -0.0027(12) -0.0026(13) C34 0.0143(16) 0.0131(17) 0.0169(16) 0.0007(13) -0.0041(13) -0.0008(13) C35 0.0193(17) 0.0119(17) 0.0124(15) -0.0005(13) -0.0040(13) -0.0008(14) C36 0.0165(17) 0.027(2) 0.0189(17) 0.0078(15) -0.0048(14) -0.0020(15) Cl1 0.0362(6) 0.0352(6) 0.0344(5) -0.0016(4) -0.0058(4) -0.0081(5) Cl2 0.0560(8) 0.0709(10) 0.0438(7) -0.0225(6) 0.0122(6) -0.0241(7) C37 0.022(2) 0.026(2) 0.064(3) -0.008(2) -0.008(2) -0.0069(18) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C1 Pt1 N1 81.55(11) C1 Pt1 N3 174.71(11) N1 Pt1 N3 93.37(10) C1 Pt1 S2 96.25(9) N1 Pt1 S2 175.06(7) N3 Pt1 S2 88.70(7) C1 Pt1 Br1 86.29(9) N1 Pt1 Br1 88.73(7) N3 Pt1 Br1 92.14(7) S2 Pt1 Br1 86.71(2) C1 Pt1 Pt2 95.87(9) N1 Pt1 Pt2 97.23(7) N3 Pt1 Pt2 86.20(7) S2 Pt1 Pt2 87.38(2) Br1 Pt1 Pt2 173.901(9) C14 Pt2 N2 81.56(12) C14 Pt2 N5 175.20(11) N2 Pt2 N5 93.69(10) C14 Pt2 S1 96.31(9) N2 Pt2 S1 176.21(7) N5 Pt2 S1 88.48(7) C14 Pt2 Br2 88.22(9) N2 Pt2 Br2 88.71(7) N5 Pt2 Br2 92.34(7) S1 Pt2 Br2 88.09(2) C14 Pt2 Pt1 93.52(9) N2 Pt2 Pt1 95.57(7) N5 Pt2 Pt1 86.27(7) S1 Pt2 Pt1 87.66(2) Br2 Pt2 Pt1 175.567(9) C27 S1 Pt2 105.72(11) C32 S2 Pt1 105.65(11) C11 N1 C12 118.6(3) C11 N1 Pt1 128.8(2) C12 N1 Pt1 112.5(2) C24 N2 C25 119.1(3) C24 N2 Pt2 127.9(2) C25 N2 Pt2 113.0(2) C28 N3 C27 118.4(3) C28 N3 Pt1 120.1(2) C27 N3 Pt1 121.0(2) C30 N4 C27 117.2(3) C33 N5 C32 117.5(3) C33 N5 Pt2 120.7(2) C32 N5 Pt2 121.5(2) C35 N6 C32 116.6(3) C2 C1 C13 117.4(3) C2 C1 Pt1 130.3(2) C13 C1 Pt1 112.1(2) C1 C2 C3 119.9(3) C4 C3 C2 122.3(3) C3 C4 C5 119.8(3) C13 C5 C4 117.3(3) C13 C5 C6 119.0(3) C4 C5 C6 123.7(3) C7 C6 C5 121.4(3) C6 C7 C8 121.6(3) C9 C8 C12 117.7(3) C9 C8 C7 125.0(3) C12 C8 C7 117.2(3) C10 C9 C8 119.5(3) C9 C10 C11 119.6(3) N1 C11 C10 122.5(3) N1 C12 C8 122.1(3) N1 C12 C13 115.8(3) C8 C12 C13 122.0(3) C5 C13 C1 123.3(3) C5 C13 C12 118.8(3) C1 C13 C12 117.9(3) C15 C14 C26 117.7(3) C15 C14 Pt2 130.5(3) C26 C14 Pt2 111.8(2) C14 C15 C16 120.3(3) C17 C16 C15 121.9(3) C16 C17 C18 119.7(3) C26 C18 C17 118.0(3) C26 C18 C19 118.2(3) C17 C18 C19 123.8(3) C20 C19 C18 121.3(3) C19 C20 C21 121.6(3) C22 C21 C25 117.0(3) C22 C21 C20 125.4(3) C25 C21 C20 117.6(3) C23 C22 C21 119.7(3) C22 C23 C24 119.9(3) N2 C24 C23 121.6(3) N2 C25 C21 122.6(3) N2 C25 C26 115.7(3) C21 C25 C26 121.6(3) C18 C26 C14 122.5(3) C18 C26 C25 119.7(3) C14 C26 C25 117.9(3) N4 C27 N3 122.6(3) N4 C27 S1 116.1(2) N3 C27 S1 121.2(2) N3 C28 C29 121.7(3) C28 C29 C30 115.7(3) N4 C30 C29 123.9(3) N4 C30 C31 115.1(3) C29 C30 C31 121.0(3) F3 C31 F2 107.1(3) F3 C31 F1 107.0(3) F2 C31 F1 107.5(3) F3 C31 C30 111.7(3) F2 C31 C30 111.3(3) F1 C31 C30 112.1(3) N6 C32 N5 123.7(3) N6 C32 S2 115.7(2) N5 C32 S2 120.6(2) N5 C33 C34 121.7(3) C33 C34 C35 116.0(3) N6 C35 C34 124.0(3) N6 C35 C36 115.2(3) C34 C35 C36 120.8(3) F6 C36 F4 106.3(3) F6 C36 F5 107.2(3) F4 C36 F5 106.8(3) F6 C36 C35 113.0(3) F4 C36 C35 112.4(3) F5 C36 C35 110.7(3) Cl1 C37 Cl2 111.9(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Pt1 C1 2.013(3) Pt1 N1 2.092(2) Pt1 N3 2.165(3) Pt1 S2 2.2995(8) Pt1 Br1 2.5593(3) Pt1 Pt2 2.61767(16) Pt2 C14 2.015(3) Pt2 N2 2.080(3) Pt2 N5 2.156(3) Pt2 S1 2.3047(8) Pt2 Br2 2.5692(3) S1 C27 1.730(3) S2 C32 1.732(3) N1 C11 1.332(4) N1 C12 1.367(4) N2 C24 1.334(4) N2 C25 1.360(4) N3 C28 1.337(4) N3 C27 1.358(4) N4 C30 1.324(4) N4 C27 1.339(4) N5 C33 1.350(4) N5 C32 1.361(4) N6 C35 1.329(4) N6 C32 1.338(4) F1 C31 1.325(4) F2 C31 1.325(4) F3 C31 1.322(4) F4 C36 1.319(4) F5 C36 1.326(4) F6 C36 1.309(4) C1 C2 1.385(4) C1 C13 1.416(4) C2 C3 1.405(5) C3 C4 1.371(5) C4 C5 1.412(5) C5 C13 1.403(5) C5 C6 1.431(4) C6 C7 1.354(5) C7 C8 1.427(5) C8 C9 1.401(4) C8 C12 1.408(4) C9 C10 1.377(5) C10 C11 1.393(4) C12 C13 1.423(4) C14 C15 1.378(4) C14 C26 1.416(4) C15 C16 1.404(5) C16 C17 1.372(5) C17 C18 1.405(5) C18 C26 1.405(5) C18 C19 1.448(5) C19 C20 1.352(5) C20 C21 1.434(5) C21 C22 1.403(5) C21 C25 1.406(4) C22 C23 1.376(5) C23 C24 1.393(5) C25 C26 1.422(4) C28 C29 1.371(5) C29 C30 1.384(4) C30 C31 1.510(5) C33 C34 1.372(5) C34 C35 1.382(4) C35 C36 1.508(5) Cl1 C37 1.747(4) Cl2 C37 1.760(5)