#------------------------------------------------------------------------------ #$Date: 2019-11-28 15:33:49 +0200 (Thu, 28 Nov 2019) $ #$Revision: 244041 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/55/7125565.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_7125565 loop_ _publ_author_name 'Berkei, Michael' 'Bickley, Jamie F.' 'Heaton, Brian T.' 'Steiner, Alexander' _publ_section_title ; Polymeric anionic networks using dibromine as a crosslinker; the preparation and crystal structure of [(C4H9)4N]2[Pt2Br10].(Br2)7 and [(C4H9)4N]2[PtBr4Cl2].(Br2)6. ; _journal_issue 18 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 2180 _journal_page_last 2181 _journal_paper_doi 10.1039/b205712n _journal_year 2002 _chemical_formula_sum 'C32 H72 Br24 N2 Pt2' _chemical_formula_weight 2792.94 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _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 103.257(2) _cell_angle_beta 101.864(2) _cell_angle_gamma 93.605(2) _cell_formula_units_Z 2 _cell_length_a 11.3186(12) _cell_length_b 17.1659(19) _cell_length_c 18.743(2) _cell_measurement_temperature 150(2) _cell_volume 3445.7(6) _computing_cell_refinement SMART _computing_data_collection 'SMART (Bruker, 2000)' _computing_data_reduction 'SHELXTL (Bruker, 2000)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Bruker Apex CCD area detector' _diffrn_measurement_method '\w scans' _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 0.0000 _diffrn_reflns_av_sigmaI/netI 0.1990 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 8953 _diffrn_reflns_theta_full 22.49 _diffrn_reflns_theta_max 22.49 _diffrn_reflns_theta_min 1.15 _exptl_absorpt_coefficient_mu 17.997 _exptl_absorpt_correction_T_max 0.2942 _exptl_absorpt_correction_T_min 0.0616 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details '(SADABS; Sheldrick, 2000)' _exptl_crystal_colour red _exptl_crystal_density_diffrn 2.692 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 2548 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.09 _refine_diff_density_max 2.175 _refine_diff_density_min -2.529 _refine_diff_density_rms 0.325 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.890 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 534 _refine_ls_number_reflns 8953 _refine_ls_number_restraints 24 _refine_ls_restrained_S_all 0.890 _refine_ls_R_factor_all 0.1158 _refine_ls_R_factor_gt 0.0641 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1573 _refine_ls_wR_factor_ref 0.1883 _reflns_number_gt 5409 _reflns_number_total 8953 _reflns_threshold_expression >2sigma(I) _cod_data_source_file b205712n.txt _cod_data_source_block mibe5m _cod_depositor_comments ; The following automatic conversions were performed: data item '_symmetry_cell_setting' value 'Triclinic' was changed to 'triclinic' in accordance with the /home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas ; _cod_original_cell_volume 3445.7(7) _cod_database_code 7125565 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 Br1 Br 0.64155(18) 1.05184(12) 0.02961(11) 0.0270(5) Uani 1 1 d . Br2 Br 0.6137(2) 0.83812(13) -0.01406(11) 0.0360(6) Uani 1 1 d . Br3 Br 0.7185(2) 0.94636(13) 0.16893(11) 0.0341(6) Uani 1 1 d . Br4 Br 0.4284(2) 0.84112(13) 0.11132(12) 0.0365(6) Uani 1 1 d . Br5 Br 0.4620(2) 1.04683(12) 0.16036(11) 0.0302(6) Uani 1 1 d . Br6 Br 1.0891(2) 0.66212(13) 0.39566(12) 0.0357(6) Uani 1 1 d . Br7 Br 1.09365(19) 0.45623(13) 0.35336(11) 0.0328(6) Uani 1 1 d . Br8 Br 0.87010(19) 0.43739(12) 0.45685(11) 0.0290(5) Uani 1 1 d . Br9 Br 0.82343(19) 0.53384(13) 0.30627(11) 0.0342(6) Uani 1 1 d . Br10 Br 0.85975(19) 0.64740(13) 0.48776(11) 0.0306(6) Uani 1 1 d . Br11 Br 0.8110(2) 0.78405(15) 0.40010(13) 0.0468(7) Uani 1 1 d . Br12 Br 0.7628(3) 0.8819(2) 0.3382(2) 0.0798(10) Uani 1 1 d . Br13 Br 0.4719(3) 0.95128(19) 0.40913(14) 0.0646(9) Uani 1 1 d . Br14 Br 0.4683(2) 0.98910(14) 0.29860(12) 0.0395(6) Uani 1 1 d . Br15 Br 0.1818(2) 0.90482(15) 0.68230(15) 0.0554(8) Uani 1 1 d . Br16 Br 0.0656(3) 0.79932(17) 0.58968(15) 0.0677(9) Uani 1 1 d . Br17 Br 0.5782(2) 0.57418(15) 0.43062(14) 0.0475(7) Uani 1 1 d . Br18 Br 0.3714(2) 0.53105(14) 0.40074(13) 0.0429(7) Uani 1 1 d . Br19 Br 0.1070(2) 0.49357(13) 0.20576(12) 0.0371(6) Uani 1 1 d . Br20 Br 0.1236(2) 0.51918(16) 0.09103(14) 0.0542(8) Uani 1 1 d . Br21 Br -0.0254(3) 0.0362(2) 0.1249(2) 0.0894(12) Uani 1 1 d . Br22 Br 0.1780(2) 0.03713(16) 0.12613(16) 0.0590(8) Uani 1 1 d . Br23 Br 0.2079(3) 0.57025(17) 0.91981(19) 0.0826(11) Uani 1 1 d . Br24 Br 0.3173(2) 0.68735(14) 0.99874(13) 0.0430(7) Uani 1 1 d . C1 C 0.091(2) 0.8634(13) 0.2403(12) 0.042(7) Uani 1 1 d . H1A H 0.0270 0.8940 0.2199 0.051 Uiso 1 1 calc R H1B H 0.1675 0.8831 0.2286 0.051 Uiso 1 1 calc R C2 C 0.109(2) 0.8848(12) 0.3247(14) 0.056(8) Uani 1 1 d D H2A H 0.1815 0.8618 0.3472 0.067 Uiso 1 1 calc R H2B H 0.0376 0.8606 0.3382 0.067 Uiso 1 1 calc R C3 C 0.125(2) 0.9750(12) 0.3569(12) 0.063(9) Uani 1 1 d D H3A H 0.1972 0.9988 0.3440 0.076 Uiso 1 1 calc R H3B H 0.0532 0.9978 0.3335 0.076 Uiso 1 1 calc R C4 C 0.140(3) 0.9973(18) 0.4391(12) 0.087(11) Uani 1 1 d D H4A H 0.0640 0.9812 0.4519 0.131 Uiso 1 1 calc R H4B H 0.1608 1.0558 0.4579 0.131 Uiso 1 1 calc R H4C H 0.2054 0.9700 0.4623 0.131 Uiso 1 1 calc R C5 C 0.150(2) 0.7267(13) 0.2325(13) 0.044(7) Uani 1 1 d . H5A H 0.1438 0.7310 0.2851 0.053 Uiso 1 1 calc R H5B H 0.1260 0.6697 0.2046 0.053 Uiso 1 1 calc R C6 C 0.280(2) 0.7474(13) 0.2329(12) 0.049(7) Uani 1 1 d D H6A H 0.3051 0.8052 0.2575 0.059 Uiso 1 1 calc R H6B H 0.2907 0.7372 0.1806 0.059 Uiso 1 1 calc R C7 C 0.3580(19) 0.6966(13) 0.2752(12) 0.039(6) Uani 1 1 d D H7A H 0.3496 0.7089 0.3280 0.047 Uiso 1 1 calc R H7B H 0.3291 0.6389 0.2522 0.047 Uiso 1 1 calc R C8 C 0.487(2) 0.7120(18) 0.2739(19) 0.091(11) Uani 1 1 d D H8A H 0.4974 0.6933 0.2222 0.137 Uiso 1 1 calc R H8B H 0.5364 0.6829 0.3062 0.137 Uiso 1 1 calc R H8C H 0.5141 0.7699 0.2922 0.137 Uiso 1 1 calc R C9 C -0.0690(19) 0.7509(13) 0.2054(12) 0.040(6) Uani 1 1 d . H9A H -0.0685 0.7596 0.2596 0.048 Uiso 1 1 calc R H9B H -0.1250 0.7865 0.1849 0.048 Uiso 1 1 calc R C10 C -0.1179(19) 0.6676(13) 0.1679(13) 0.045(7) Uani 1 1 d D H10A H -0.0722 0.6314 0.1945 0.054 Uiso 1 1 calc R H10B H -0.1061 0.6554 0.1158 0.054 Uiso 1 1 calc R C11 C -0.2514(17) 0.6513(13) 0.1658(13) 0.045(7) Uani 1 1 d D H11A H -0.2732 0.5922 0.1540 0.054 Uiso 1 1 calc R H11B H -0.2645 0.6741 0.2167 0.054 Uiso 1 1 calc R C12 C -0.335(2) 0.6836(14) 0.1116(15) 0.060(8) Uani 1 1 d D H12A H -0.3210 0.7426 0.1261 0.089 Uiso 1 1 calc R H12B H -0.4190 0.6660 0.1115 0.089 Uiso 1 1 calc R H12C H -0.3201 0.6638 0.0612 0.089 Uiso 1 1 calc R C13 C 0.065(2) 0.7650(15) 0.1169(13) 0.048(7) Uani 1 1 d . H13A H 0.0515 0.7065 0.0926 0.058 Uiso 1 1 calc R H13B H 0.1478 0.7851 0.1146 0.058 Uiso 1 1 calc R C14 C -0.029(3) 0.8082(18) 0.0714(13) 0.081(11) Uani 1 1 d D H14A H -0.1116 0.7927 0.0775 0.097 Uiso 1 1 calc R H14B H -0.0100 0.8673 0.0911 0.097 Uiso 1 1 calc R C15 C -0.027(3) 0.7851(18) -0.0118(14) 0.101(12) Uiso 1 1 d D H15A H -0.0620 0.8265 -0.0360 0.122 Uiso 1 1 calc R H15B H 0.0589 0.7847 -0.0164 0.122 Uiso 1 1 calc R C16 C -0.093(3) 0.7065(19) -0.0516(16) 0.118(15) Uani 1 1 d D H16A H -0.0596 0.6652 -0.0276 0.177 Uiso 1 1 calc R H16B H -0.0860 0.6940 -0.1041 0.177 Uiso 1 1 calc R H16C H -0.1792 0.7073 -0.0499 0.177 Uiso 1 1 calc R C17 C 0.505(2) 0.3873(11) 0.2529(12) 0.036(6) Uani 1 1 d . H17A H 0.5860 0.4183 0.2753 0.043 Uiso 1 1 calc R H17B H 0.4472 0.4142 0.2807 0.043 Uiso 1 1 calc R C18 C 0.467(2) 0.3941(11) 0.1694(12) 0.048(7) Uani 1 1 d D H18A H 0.5222 0.3665 0.1402 0.057 Uiso 1 1 calc R H18B H 0.3834 0.3664 0.1468 0.057 Uiso 1 1 calc R C19 C 0.470(2) 0.4792(12) 0.1645(11) 0.041(6) Uani 1 1 d D H19A H 0.5504 0.5080 0.1926 0.049 Uiso 1 1 calc R H19B H 0.4081 0.5047 0.1896 0.049 Uiso 1 1 calc R C20 C 0.447(2) 0.4901(16) 0.0855(12) 0.059(8) Uani 1 1 d D H20A H 0.5161 0.4751 0.0635 0.089 Uiso 1 1 calc R H20B H 0.4364 0.5465 0.0866 0.089 Uiso 1 1 calc R H20C H 0.3730 0.4557 0.0550 0.089 Uiso 1 1 calc R C21 C 0.590(2) 0.2565(13) 0.2222(13) 0.043(7) Uani 1 1 d . H21A H 0.5862 0.2022 0.2320 0.052 Uiso 1 1 calc R H21B H 0.5542 0.2499 0.1680 0.052 Uiso 1 1 calc R C22 C 0.721(2) 0.2907(13) 0.2388(14) 0.049(7) Uani 1 1 d D H22A H 0.7265 0.3461 0.2316 0.059 Uiso 1 1 calc R H22B H 0.7602 0.2935 0.2918 0.059 Uiso 1 1 calc R C23 C 0.7865(19) 0.2393(12) 0.1879(11) 0.041(6) Uani 1 1 d D H23A H 0.7524 0.2420 0.1356 0.049 Uiso 1 1 calc R H23B H 0.7707 0.1827 0.1904 0.049 Uiso 1 1 calc R C24 C 0.922(2) 0.2624(15) 0.2059(17) 0.077(10) Uani 1 1 d D H24A H 0.9389 0.3143 0.1945 0.115 Uiso 1 1 calc R H24B H 0.9593 0.2211 0.1753 0.115 Uiso 1 1 calc R H24C H 0.9553 0.2667 0.2593 0.115 Uiso 1 1 calc R C25 C 0.558(2) 0.3203(13) 0.3481(12) 0.040(6) Uani 1 1 d . H25A H 0.5031 0.3527 0.3743 0.048 Uiso 1 1 calc R H25B H 0.6386 0.3526 0.3620 0.048 Uiso 1 1 calc R C26 C 0.571(2) 0.2430(14) 0.3771(10) 0.047(7) Uani 1 1 d D H26A H 0.4922 0.2087 0.3605 0.057 Uiso 1 1 calc R H26B H 0.6311 0.2125 0.3541 0.057 Uiso 1 1 calc R C27 C 0.611(2) 0.2598(15) 0.4600(10) 0.067(9) Uani 1 1 d D H27A H 0.5518 0.2918 0.4825 0.080 Uiso 1 1 calc R H27B H 0.6904 0.2934 0.4761 0.080 Uiso 1 1 calc R C28 C 0.622(3) 0.1861(15) 0.4911(13) 0.064(8) Uani 1 1 d D H28A H 0.5414 0.1626 0.4916 0.096 Uiso 1 1 calc R H28B H 0.6725 0.2016 0.5425 0.096 Uiso 1 1 calc R H28C H 0.6603 0.1464 0.4593 0.096 Uiso 1 1 calc R C29 C 0.388(2) 0.2581(13) 0.2417(13) 0.045(7) Uani 1 1 d . H29A H 0.3964 0.2053 0.2538 0.054 Uiso 1 1 calc R H29B H 0.3636 0.2478 0.1862 0.054 Uiso 1 1 calc R C30 C 0.284(2) 0.2945(16) 0.2746(13) 0.058(8) Uani 1 1 d D H30A H 0.3089 0.3532 0.2942 0.069 Uiso 1 1 calc R H30B H 0.2130 0.2878 0.2319 0.069 Uiso 1 1 calc R C31 C 0.241(4) 0.2668(17) 0.3330(19) 0.125(14) Uiso 1 1 d D H31A H 0.1629 0.2884 0.3365 0.151 Uiso 1 1 calc R H31B H 0.2996 0.2916 0.3812 0.151 Uiso 1 1 calc R C32 C 0.222(3) 0.1777(15) 0.3264(15) 0.073(9) Uiso 1 1 d D H32A H 0.1596 0.1520 0.2809 0.109 Uiso 1 1 calc R H32B H 0.1956 0.1684 0.3707 0.109 Uiso 1 1 calc R H32C H 0.2984 0.1547 0.3233 0.109 Uiso 1 1 calc R N1 N 0.0591(16) 0.7772(9) 0.1984(9) 0.031(5) Uani 1 1 d . N2 N 0.5109(15) 0.3061(10) 0.2669(9) 0.031(5) Uani 1 1 d . Pt1 Pt 0.53785(7) 0.94341(5) 0.07153(4) 0.0232(3) Uani 1 1 d . Pt2 Pt 0.97681(7) 0.55083(5) 0.42192(4) 0.0246(3) Uani 1 1 d . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Br1 0.0214(12) 0.0219(12) 0.0316(11) -0.0006(10) 0.0022(9) -0.0044(9) Br2 0.0458(16) 0.0272(13) 0.0318(11) -0.0018(10) 0.0092(11) 0.0132(11) Br3 0.0286(14) 0.0363(14) 0.0310(11) 0.0019(10) -0.0016(10) 0.0072(11) Br4 0.0441(16) 0.0231(13) 0.0359(12) -0.0036(10) 0.0099(11) -0.0068(11) Br5 0.0336(14) 0.0215(12) 0.0300(11) -0.0047(10) 0.0073(10) 0.0031(10) Br6 0.0280(14) 0.0319(14) 0.0452(13) 0.0080(11) 0.0078(11) -0.0037(10) Br7 0.0247(13) 0.0317(13) 0.0373(12) -0.0010(10) 0.0071(10) 0.0046(10) Br8 0.0194(12) 0.0259(12) 0.0354(11) 0.0024(10) -0.0002(10) -0.0053(10) Br9 0.0237(13) 0.0373(14) 0.0332(11) 0.0027(11) -0.0043(10) -0.0004(10) Br10 0.0226(13) 0.0270(13) 0.0377(11) 0.0021(10) 0.0030(10) 0.0035(10) Br11 0.0437(17) 0.0407(15) 0.0503(14) 0.0042(12) 0.0041(12) 0.0115(12) Br12 0.067(2) 0.081(2) 0.124(3) 0.063(2) 0.043(2) 0.0432(18) Br13 0.062(2) 0.091(2) 0.0410(14) 0.0187(15) 0.0122(14) 0.0006(17) Br14 0.0403(16) 0.0402(15) 0.0314(11) -0.0037(11) 0.0089(11) -0.0001(12) Br15 0.0450(18) 0.0345(15) 0.0720(17) -0.0043(13) 0.0001(14) 0.0055(12) Br16 0.062(2) 0.0535(18) 0.0656(17) -0.0162(15) -0.0010(15) 0.0145(15) Br17 0.0310(15) 0.0423(16) 0.0628(15) -0.0001(13) 0.0106(13) 0.0044(12) Br18 0.0284(14) 0.0406(15) 0.0501(14) -0.0072(12) 0.0083(12) 0.0030(11) Br19 0.0301(14) 0.0336(14) 0.0411(12) 0.0001(11) 0.0055(11) -0.0013(11) Br20 0.0599(19) 0.0544(18) 0.0469(14) 0.0053(13) 0.0173(13) 0.0062(14) Br21 0.044(2) 0.073(2) 0.151(3) 0.017(2) 0.031(2) 0.0153(17) Br22 0.0480(18) 0.0488(17) 0.0797(18) 0.0032(15) 0.0280(15) 0.0047(14) Br23 0.061(2) 0.0490(19) 0.101(2) -0.0291(18) -0.0048(18) -0.0122(15) Br24 0.0343(15) 0.0351(14) 0.0487(13) -0.0018(12) 0.0003(12) -0.0012(11) C1 0.033(15) 0.037(15) 0.048(14) -0.004(12) 0.011(12) -0.009(12) C2 0.047(18) 0.033(16) 0.075(18) -0.003(14) 0.006(15) 0.000(13) C3 0.06(2) 0.039(17) 0.071(18) -0.017(15) 0.004(15) 0.014(14) C4 0.07(2) 0.09(2) 0.07(2) -0.026(18) -0.010(17) 0.016(18) C5 0.061(19) 0.021(13) 0.055(15) 0.006(12) 0.025(14) 0.005(13) C6 0.053(19) 0.045(17) 0.044(14) -0.005(13) 0.021(14) -0.013(14) C7 0.041(17) 0.027(14) 0.053(14) 0.020(12) 0.007(13) -0.003(12) C8 0.06(2) 0.09(3) 0.12(3) 0.03(2) 0.03(2) 0.04(2) C9 0.022(14) 0.049(16) 0.046(13) 0.008(13) 0.009(11) -0.011(12) C10 0.07(2) 0.024(14) 0.048(14) 0.011(12) 0.013(14) 0.012(13) C11 0.030(16) 0.022(13) 0.079(18) -0.003(13) 0.024(14) -0.009(11) C12 0.021(16) 0.042(17) 0.10(2) 0.024(16) -0.026(15) -0.012(12) C13 0.025(15) 0.062(18) 0.067(17) 0.039(15) 0.004(13) 0.004(13) C14 0.10(3) 0.08(2) 0.058(17) -0.011(17) 0.037(18) -0.036(19) C16 0.13(3) 0.13(3) 0.058(19) -0.03(2) 0.03(2) -0.01(3) C17 0.038(15) 0.006(12) 0.061(15) -0.001(11) 0.014(12) 0.006(10) C18 0.07(2) 0.023(14) 0.046(14) -0.005(12) 0.009(13) -0.001(12) C19 0.020(14) 0.038(15) 0.058(15) -0.003(13) 0.008(12) 0.007(11) C20 0.06(2) 0.07(2) 0.065(17) 0.050(16) 0.012(15) 0.034(16) C21 0.045(17) 0.026(14) 0.056(15) 0.002(12) 0.014(13) 0.002(12) C22 0.048(18) 0.025(14) 0.070(17) -0.007(13) 0.027(14) -0.008(12) C23 0.062(19) 0.019(13) 0.035(12) -0.001(11) 0.006(12) -0.008(12) C24 0.08(3) 0.032(17) 0.11(2) -0.014(17) 0.03(2) 0.010(16) C25 0.044(16) 0.032(14) 0.043(13) -0.002(12) 0.019(12) 0.006(12) C26 0.051(18) 0.042(16) 0.034(12) -0.014(12) -0.006(12) 0.029(13) C27 0.06(2) 0.07(2) 0.040(14) -0.021(15) 0.016(14) -0.023(16) C28 0.09(2) 0.06(2) 0.032(13) 0.016(14) 0.000(14) -0.010(17) C29 0.07(2) 0.025(14) 0.046(14) 0.016(12) 0.018(14) 0.008(13) C30 0.08(2) 0.053(18) 0.056(15) 0.028(14) 0.012(15) 0.056(16) N1 0.047(13) 0.007(9) 0.041(10) 0.007(8) 0.010(10) 0.005(9) N2 0.023(11) 0.019(10) 0.038(10) -0.003(9) -0.002(9) -0.009(8) Pt1 0.0221(5) 0.0162(5) 0.0255(4) -0.0032(4) 0.0027(4) -0.0006(4) Pt2 0.0164(5) 0.0214(5) 0.0303(4) 0.0007(4) 0.0003(4) -0.0023(4) 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' 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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 Pt1 Br1 Pt1 94.08(7) 2_675 . Pt2 Br8 Pt2 94.94(7) . 2_766 N1 C1 C2 118.7(19) . . C1 C2 C3 112(2) . . C4 C3 C2 113(2) . . C6 C5 N1 116.9(19) . . C5 C6 C7 110(2) . . C8 C7 C6 112(2) . . C10 C9 N1 116.2(17) . . C9 C10 C11 112.4(18) . . C12 C11 C10 116(2) . . N1 C13 C14 113.8(19) . . C15 C14 C13 110(3) . . C16 C15 C14 113(2) . . N2 C17 C18 118.4(16) . . C19 C18 C17 111.9(16) . . C18 C19 C20 114.5(19) . . C22 C21 N2 115.6(16) . . C23 C22 C21 110.2(17) . . C22 C23 C24 114.6(18) . . N2 C25 C26 114.8(16) . . C27 C26 C25 113.1(18) . . C26 C27 C28 115(2) . . N2 C29 C30 117.7(19) . . C31 C30 C29 122(2) . . C30 C31 C32 119(3) . . C1 N1 C13 111.6(18) . . C1 N1 C5 109.4(17) . . C13 N1 C5 106.7(16) . . C1 N1 C9 107.6(15) . . C13 N1 C9 111.1(17) . . C5 N1 C9 110.5(17) . . C25 N2 C17 105.1(16) . . C25 N2 C29 111.8(17) . . C17 N2 C29 110.9(17) . . C25 N2 C21 112.2(18) . . C17 N2 C21 112.5(17) . . C29 N2 C21 104.6(15) . . Br4 Pt1 Br3 91.49(8) . . Br4 Pt1 Br2 90.09(8) . . Br3 Pt1 Br2 89.11(8) . . Br4 Pt1 Br5 88.52(7) . . Br3 Pt1 Br5 89.93(7) . . Br2 Pt1 Br5 178.30(8) . . Br4 Pt1 Br1 91.97(8) . 2_675 Br3 Pt1 Br1 176.46(8) . 2_675 Br2 Pt1 Br1 91.64(7) . 2_675 Br5 Pt1 Br1 89.40(7) . 2_675 Br4 Pt1 Br1 177.29(8) . . Br3 Pt1 Br1 90.60(8) . . Br2 Pt1 Br1 91.67(8) . . Br5 Pt1 Br1 89.75(7) . . Br1 Pt1 Br1 85.92(7) 2_675 . Br6 Pt2 Br9 91.54(8) . . Br6 Pt2 Br10 89.11(8) . . Br9 Pt2 Br10 89.47(8) . . Br6 Pt2 Br7 89.70(8) . . Br9 Pt2 Br7 89.54(7) . . Br10 Pt2 Br7 178.44(9) . . Br6 Pt2 Br8 176.40(8) . . Br9 Pt2 Br8 92.05(8) . . Br10 Pt2 Br8 90.64(7) . . Br7 Pt2 Br8 90.60(7) . . Br6 Pt2 Br8 91.36(8) . 2_766 Br9 Pt2 Br8 177.11(8) . 2_766 Br10 Pt2 Br8 90.57(7) . 2_766 Br7 Pt2 Br8 90.47(7) . 2_766 Br8 Pt2 Br8 85.06(7) . 2_766 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Br1 Pt1 2.496(2) 2_675 Br1 Pt1 2.497(2) . Br2 Pt1 2.451(2) . Br3 Pt1 2.434(2) . Br4 Pt1 2.425(2) . Br5 Pt1 2.4668(19) . Br6 Pt2 2.427(2) . Br7 Pt2 2.459(2) . Br8 Pt2 2.509(2) . Br8 Pt2 2.517(2) 2_766 Br9 Pt2 2.428(2) . Br10 Pt2 2.457(2) . Br11 Br12 2.283(4) . Br13 Br14 2.302(4) . Br15 Br16 2.311(4) . Br17 Br18 2.322(3) . Br19 Br20 2.333(3) . Br21 Br22 2.297(4) . Br23 Br24 2.309(3) . C1 N1 1.49(2) . C1 C2 1.51(3) . C2 C3 1.512(19) . C3 C4 1.47(2) . C5 C6 1.49(3) . C5 N1 1.52(3) . C6 C7 1.514(19) . C7 C8 1.48(2) . C9 C10 1.46(3) . C9 N1 1.53(3) . C10 C11 1.511(19) . C11 C12 1.47(2) . C13 N1 1.51(3) . C13 C14 1.56(4) . C14 C15 1.52(2) . C15 C16 1.46(2) . C17 N2 1.48(3) . C17 C18 1.57(3) . C18 C19 1.485(19) . C19 C20 1.51(2) . C21 C22 1.51(3) . C21 N2 1.51(2) . C22 C23 1.489(19) . C23 C24 1.51(2) . C25 N2 1.46(3) . C25 C26 1.55(3) . C26 C27 1.480(19) . C27 C28 1.51(2) . C29 N2 1.50(3) . C29 C30 1.54(3) . C30 C31 1.44(2) . C31 C32 1.50(2) . Pt1 Br1 2.496(2) 2_675 Pt2 Br8 2.517(2) 2_766 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_4 N1 C1 C2 C3 -173(2) . . C1 C2 C3 C4 179(2) . . N1 C5 C6 C7 174.7(17) . . C5 C6 C7 C8 177(2) . . N1 C9 C10 C11 -169.7(19) . . C9 C10 C11 C12 75(3) . . N1 C13 C14 C15 -174(2) . . C13 C14 C15 C16 80(4) . . N2 C17 C18 C19 -177.6(18) . . C17 C18 C19 C20 174(2) . . N2 C21 C22 C23 -176(2) . . C21 C22 C23 C24 -173(2) . . N2 C25 C26 C27 -176(2) . . C25 C26 C27 C28 179(2) . . N2 C29 C30 C31 -103(3) . . C29 C30 C31 C32 -44(5) . . C2 C1 N1 C13 -171(2) . . C2 C1 N1 C5 -53(3) . . C2 C1 N1 C9 67(3) . . C14 C13 N1 C1 -64(3) . . C14 C13 N1 C5 176(2) . . C14 C13 N1 C9 56(3) . . C6 C5 N1 C1 -59(2) . . C6 C5 N1 C13 62(2) . . C6 C5 N1 C9 -177.5(17) . . C10 C9 N1 C1 -180(2) . . C10 C9 N1 C13 58(3) . . C10 C9 N1 C5 -61(2) . . C26 C25 N2 C17 179.3(19) . . C26 C25 N2 C29 59(2) . . C26 C25 N2 C21 -58(2) . . C18 C17 N2 C25 176(2) . . C18 C17 N2 C29 -63(2) . . C18 C17 N2 C21 53(3) . . C30 C29 N2 C25 61(3) . . C30 C29 N2 C17 -56(2) . . C30 C29 N2 C21 -177.4(19) . . C22 C21 N2 C25 -57(3) . . C22 C21 N2 C17 61(3) . . C22 C21 N2 C29 -178(2) . . Pt1 Br1 Pt1 Br4 -39.0(15) 2_675 . Pt1 Br1 Pt1 Br3 -179.34(7) 2_675 . Pt1 Br1 Pt1 Br2 91.53(7) 2_675 . Pt1 Br1 Pt1 Br5 -89.41(7) 2_675 . Pt1 Br1 Pt1 Br1 0.0 2_675 2_675 Pt2 Br8 Pt2 Br6 -4.4(12) 2_766 . Pt2 Br8 Pt2 Br9 179.98(8) 2_766 . Pt2 Br8 Pt2 Br10 -90.52(7) 2_766 . Pt2 Br8 Pt2 Br7 90.42(8) 2_766 . Pt2 Br8 Pt2 Br8 0.0 2_766 2_766