#------------------------------------------------------------------------------ #$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $ #$Revision: 288183 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/80/1548024.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_1548024 loop_ _publ_author_name 'Christopher H. Hendon' 'Aron Walsh' 'Norinobu Akiyama' 'Yosuke Konno' 'Takashi Kajiwara' 'Tasuku Ito' 'Hiroshi Kitagawa' 'Ken Sakai' _publ_section_title ; One-dimensional Magnus-type platinum double salts ; _journal_name_full 'Nature Communications' _journal_page_first 11950 _journal_paper_doi 10.1038/ncomms11950 _journal_volume 7 _journal_year 2016 _chemical_formula_sum 'C68 H88 N12 O28 Pt6' _chemical_formula_weight 2692.04 _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 102.477(1) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 22.9917(8) _cell_length_b 17.8912(6) _cell_length_c 20.7881(7) _cell_measurement_reflns_used 6183 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 30.05 _cell_measurement_theta_min 1.65 _cell_volume 8349.2(5) _diffrn_ambient_temperature 296(2) _diffrn_detector_area_resol_mean 8.366 _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device 'Bruker SMART APEX CCD-detector diffractometer' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0725 _diffrn_reflns_av_sigmaI/netI 0.1147 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 28567 _diffrn_reflns_theta_full 30.05 _diffrn_reflns_theta_max 30.05 _diffrn_reflns_theta_min 1.65 _exptl_absorpt_coefficient_mu 10.098 _exptl_absorpt_correction_T_max 0.694844 _exptl_absorpt_correction_T_min 0.424991 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour 'dark blue' _exptl_crystal_density_diffrn 2.142 _exptl_crystal_description plate _exptl_crystal_F_000 5088 _exptl_crystal_size_max 0.02 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.005 _refine_diff_density_max 1.136 _refine_diff_density_min -1.071 _refine_diff_density_rms 0.142 _refine_ls_extinction_coef 'not refined' _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.815 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 525 _refine_ls_number_reflns 12169 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.815 _refine_ls_R_factor_all 0.1143 _refine_ls_R_factor_gt 0.0372 _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^)+(0.0160P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0552 _refine_ls_wR_factor_ref 0.0673 _reflns_d_resolution_high 0.7097 _reflns_number_gt 5941 _reflns_number_total 12169 _reflns_threshold_expression >2\s(I) _cod_data_source_file ncomms11950-s4.cif _cod_data_source_block dark_blue_plate_compound_5 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to the built-in table from CIF Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius The following automatic conversions were performed: data name '_atom_site_symetry_multiplicity' was replaced with '_atom_site_symmetry_multiplicity' as specified in the replacement file 'data/replacement-values/replacement_tags.lst'. Automatic conversion script Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas ; _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 1548024 _shelx_title ' ptpivox in C2/c 2000/11/27 10:46:28 014 KENX' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1166.46 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.766550(12) 0.162031(14) 0.974855(12) 0.04439(8) Uani 1 1 d . . . Pt2 Pt 0.762294(12) 0.012002(14) 0.920158(12) 0.04394(8) Uani 1 1 d . . . Pt3 Pt 0.765416(13) -0.143517(14) 0.833214(13) 0.04795(8) Uani 1 1 d . . . O9 O 0.5954(2) -0.0836(3) 0.7778(3) 0.0839(17) Uani 1 1 d . . . N1 N 0.8176(2) 0.0660(3) 0.8722(2) 0.0453(14) Uani 1 1 d . . . H1 H 0.8350 0.0374 0.8490 0.054 Uiso 1 1 calc R . . O6 O 0.9347(2) -0.2022(3) 0.8955(3) 0.0863(18) Uani 1 1 d . . . O5 O 0.9259(2) -0.0743(3) 0.8184(3) 0.0783(17) Uani 1 1 d . . . O4 O 0.8359(2) -0.2009(3) 0.8811(2) 0.0681(15) Uani 1 1 d . . . O3 O 0.8280(2) -0.0836(2) 0.8016(2) 0.0545(12) Uani 1 1 d . . . O8 O 0.7046(2) -0.2051(3) 0.8652(2) 0.0589(13) Uani 1 1 d . . . O7 O 0.6931(2) -0.0877(2) 0.7860(2) 0.0524(12) Uani 1 1 d . . . O1 O 0.8181(2) 0.1847(3) 0.9100(2) 0.0620(14) Uani 1 1 d . . . O2 O 0.6956(2) 0.1802(2) 0.8994(2) 0.0572(13) Uani 1 1 d . . . N2 N 0.6940(2) 0.0622(3) 0.8589(2) 0.0491(14) Uani 1 1 d . . . H2 H 0.6727 0.0329 0.8305 0.059 Uiso 1 1 calc R . . N5 N 0.8336(3) 0.1402(3) 1.0508(2) 0.0442(13) Uani 1 1 d . . . N3 N 0.8270(3) -0.0457(3) 0.9807(3) 0.0474(14) Uani 1 1 d . . . N4 N 0.7125(3) -0.0499(3) 0.9684(2) 0.0431(13) Uani 1 1 d . . . N6 N 0.7194(3) 0.1322(3) 1.0402(2) 0.0449(14) Uani 1 1 d . . . C6 C 0.6768(3) 0.1306(3) 0.8549(3) 0.0446(17) Uani 1 1 d . A . C1 C 0.8312(3) 0.1348(4) 0.8703(3) 0.0463(17) Uani 1 1 d . . . C23 C 0.9182(4) 0.0851(4) 1.1528(4) 0.073(2) Uani 1 1 d . . . H23 H 0.9471 0.0645 1.1864 0.088 Uiso 1 1 calc R . . C16 C 0.7433(3) -0.1006(3) 1.0104(3) 0.0513(19) Uani 1 1 d . . . C15 C 0.8079(3) -0.0987(4) 1.0168(3) 0.0499(18) Uani 1 1 d . . . C31 C 0.8815(4) -0.1043(4) 0.8273(4) 0.0551(19) Uani 1 1 d . . . C12 C 0.9257(4) -0.0815(5) 1.0250(4) 0.083(3) Uani 1 1 d . . . H12 H 0.9663 -0.0742 1.0282 0.100 Uiso 1 1 calc R . . C21 C 0.8912(3) 0.1506(4) 1.0507(4) 0.059(2) Uani 1 1 d . . . H21 H 0.9022 0.1761 1.0162 0.071 Uiso 1 1 calc R . . C2 C 0.8690(3) 0.1601(4) 0.8224(3) 0.060(2) Uani 1 1 d . . . C11 C 0.8841(4) -0.0368(4) 0.9840(4) 0.064(2) Uani 1 1 d . . . H11 H 0.8970 -0.0001 0.9586 0.077 Uiso 1 1 calc R . . C14 C 0.8474(4) -0.1443(4) 1.0583(4) 0.073(2) Uani 1 1 d . . . H14 H 0.8339 -0.1798 1.0843 0.087 Uiso 1 1 calc R . . C24 C 0.8602(4) 0.0773(4) 1.1535(3) 0.060(2) Uani 1 1 d . . . H24 H 0.8490 0.0535 1.1887 0.072 Uiso 1 1 calc R . . C33 C 0.6442(4) -0.1120(4) 0.7987(3) 0.0542(19) Uani 1 1 d . . . C27 C 0.7250(4) 0.0702(4) 1.1426(3) 0.061(2) Uani 1 1 d . . . H27 H 0.7476 0.0500 1.1812 0.073 Uiso 1 1 calc R . . C17 C 0.7132(4) -0.1506(4) 1.0434(3) 0.062(2) Uani 1 1 d . . . H17 H 0.7343 -0.1866 1.0712 0.074 Uiso 1 1 calc R . . C13 C 0.9060(4) -0.1365(5) 1.0605(4) 0.095(3) Uani 1 1 d . . . H13 H 0.9332 -0.1686 1.0864 0.114 Uiso 1 1 calc R . . C7 C 0.6297(3) 0.1571(4) 0.7975(3) 0.060(2) Uani 1 1 d . . . C19 C 0.6223(4) -0.0918(4) 0.9933(4) 0.075(2) Uani 1 1 d . . . H19 H 0.5813 -0.0866 0.9878 0.090 Uiso 1 1 calc R . . C18 C 0.6525(4) -0.1466(4) 1.0349(4) 0.076(2) Uani 1 1 d . . . H18 H 0.6321 -0.1798 1.0564 0.091 Uiso 1 1 calc R . . C20 C 0.6533(4) -0.0460(4) 0.9608(3) 0.058(2) Uani 1 1 d . . . H20 H 0.6326 -0.0105 0.9321 0.069 Uiso 1 1 calc R . . C22 C 0.9344(4) 0.1235(4) 1.1022(4) 0.070(2) Uani 1 1 d . . . H22 H 0.9745 0.1312 1.1026 0.084 Uiso 1 1 calc R . . C29 C 0.6306(4) 0.1005(5) 1.0754(4) 0.072(2) Uani 1 1 d . . . H29 H 0.5892 0.1002 1.0674 0.086 Uiso 1 1 calc R . . C28 C 0.6636(4) 0.0687(4) 1.1314(4) 0.070(2) Uani 1 1 d . . . H28 H 0.6447 0.0462 1.1618 0.084 Uiso 1 1 calc R . . C32 C 0.8853(4) -0.1757(4) 0.8724(3) 0.057(2) Uani 1 1 d . . . C25 C 0.8171(3) 0.1048(4) 1.1019(3) 0.0458(17) Uani 1 1 d . . . C26 C 0.7531(3) 0.1015(3) 1.0967(3) 0.0438(17) Uani 1 1 d . . . C30 C 0.6597(3) 0.1328(4) 1.0312(3) 0.055(2) Uani 1 1 d . . . H30 H 0.6374 0.1558 0.9938 0.066 Uiso 1 1 calc R . . C3 C 0.8490(5) 0.1238(6) 0.7563(4) 0.142(5) Uani 1 1 d . . . H3A H 0.8069 0.1311 0.7409 0.212 Uiso 1 1 calc R . . H3B H 0.8575 0.0712 0.7600 0.212 Uiso 1 1 calc R . . H3C H 0.8698 0.1458 0.7256 0.212 Uiso 1 1 calc R . . C4 C 0.8662(4) 0.2426(5) 0.8124(4) 0.107(3) Uani 1 1 d . . . H4A H 0.8931 0.2568 0.7851 0.160 Uiso 1 1 calc R . . H4B H 0.8774 0.2672 0.8542 0.160 Uiso 1 1 calc R . . H4C H 0.8264 0.2568 0.7913 0.160 Uiso 1 1 calc R . . C5 C 0.9320(4) 0.1352(6) 0.8510(6) 0.145(5) Uani 1 1 d . . . H5A H 0.9577 0.1525 0.8235 0.217 Uiso 1 1 calc R . . H5B H 0.9334 0.0816 0.8534 0.217 Uiso 1 1 calc R . . H5C H 0.9449 0.1557 0.8945 0.217 Uiso 1 1 calc R . . C8A C 0.6409(9) 0.1238(12) 0.7344(10) 0.110(4) Uani 0.50 1 d P A 1 H8A1 H 0.6420 0.0703 0.7379 0.164 Uiso 0.50 1 calc PR A 1 H8A2 H 0.6783 0.1416 0.7271 0.164 Uiso 0.50 1 calc PR A 1 H8A3 H 0.6095 0.1384 0.6982 0.164 Uiso 0.50 1 calc PR A 1 C8B C 0.6027(9) 0.1035(11) 0.7448(10) 0.110(4) Uani 0.50 1 d P A 2 H8B1 H 0.5751 0.1295 0.7109 0.164 Uiso 0.50 1 calc PR A 2 H8B2 H 0.5822 0.0650 0.7631 0.164 Uiso 0.50 1 calc PR A 2 H8B3 H 0.6335 0.0815 0.7263 0.164 Uiso 0.50 1 calc PR A 2 C9A C 0.5726(9) 0.1178(11) 0.8050(9) 0.110(4) Uani 0.50 1 d P A 1 H9A1 H 0.5393 0.1390 0.7747 0.164 Uiso 0.50 1 calc PR A 1 H9A2 H 0.5673 0.1242 0.8493 0.164 Uiso 0.50 1 calc PR A 1 H9A3 H 0.5754 0.0655 0.7959 0.164 Uiso 0.50 1 calc PR A 1 C9B C 0.5753(9) 0.1834(11) 0.8274(9) 0.110(4) Uani 0.50 1 d P A 2 H9B1 H 0.5405 0.1890 0.7926 0.164 Uiso 0.50 1 calc PR A 2 H9B2 H 0.5846 0.2304 0.8495 0.164 Uiso 0.50 1 calc PR A 2 H9B3 H 0.5676 0.1468 0.8583 0.164 Uiso 0.50 1 calc PR A 2 C10A C 0.6234(10) 0.2412(13) 0.7928(10) 0.110(4) Uani 0.50 1 d P A 1 H10A H 0.6028 0.2547 0.7491 0.164 Uiso 0.50 1 calc PR A 1 H10B H 0.6622 0.2638 0.8022 0.164 Uiso 0.50 1 calc PR A 1 H10C H 0.6012 0.2585 0.8240 0.164 Uiso 0.50 1 calc PR A 1 C10B C 0.6523(10) 0.2310(13) 0.7736(10) 0.110(4) Uani 0.50 1 d P A 2 H10D H 0.6782 0.2203 0.7442 0.164 Uiso 0.50 1 calc PR A 2 H10E H 0.6738 0.2587 0.8108 0.164 Uiso 0.50 1 calc PR A 2 H10F H 0.6190 0.2600 0.7509 0.164 Uiso 0.50 1 calc PR A 2 O10 O 0.6068(3) -0.2101(3) 0.8562(3) 0.0824(18) Uani 1 1 d . . . C34 C 0.6502(4) -0.1818(4) 0.8437(4) 0.055(2) Uani 1 1 d . . . O11 O 0.5104(3) 0.0401(4) 0.9464(3) 0.120(2) Uani 1 1 d . . . O12 O 1.0143(3) -0.3039(4) 0.9717(4) 0.138(3) Uani 1 1 d . . . O13 O 0.5087(3) -0.0568(5) 0.6625(4) 0.162(3) Uani 1 1 d . . . O14 O 0.4937(4) -0.1856(7) 0.5977(6) 0.165(4) Uani 0.75 1 d P . . O15 O 0.5000 -0.2461(12) 0.7500 0.121(7) Uani 0.50 2 d SP . . 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 0.05481(19) 0.03672(15) 0.03721(14) -0.00180(11) 0.00018(12) -0.00224(12) Pt2 0.05902(19) 0.03051(14) 0.03953(13) 0.00510(11) 0.00455(12) 0.00104(12) Pt3 0.0596(2) 0.03829(15) 0.04454(15) 0.00389(12) 0.00808(14) 0.00269(12) O9 0.063(4) 0.080(4) 0.108(5) 0.025(3) 0.016(4) 0.018(3) N1 0.060(4) 0.032(3) 0.047(3) -0.002(2) 0.020(3) 0.003(3) O6 0.059(4) 0.084(4) 0.109(5) 0.029(3) 0.003(3) 0.018(3) O5 0.057(4) 0.076(4) 0.099(4) 0.019(3) 0.011(3) -0.007(3) O4 0.075(4) 0.048(3) 0.083(4) 0.024(3) 0.019(3) 0.010(3) O3 0.056(4) 0.053(3) 0.054(3) 0.013(2) 0.009(3) 0.007(2) O8 0.054(4) 0.056(3) 0.065(3) 0.019(3) 0.010(3) 0.001(2) O7 0.057(3) 0.045(3) 0.054(3) 0.007(2) 0.009(3) -0.001(2) O1 0.082(4) 0.043(3) 0.058(3) 0.004(2) 0.008(3) -0.010(2) O2 0.071(4) 0.044(3) 0.047(3) 0.000(2) -0.010(2) 0.004(2) N2 0.061(4) 0.038(3) 0.036(3) 0.001(2) -0.015(3) -0.003(3) N5 0.049(4) 0.041(3) 0.040(3) -0.008(2) 0.004(3) 0.000(3) N3 0.042(4) 0.047(4) 0.049(3) 0.005(3) 0.001(3) -0.001(3) N4 0.055(4) 0.036(3) 0.036(3) -0.003(2) 0.005(3) 0.004(3) N6 0.054(4) 0.039(3) 0.037(3) -0.007(2) 0.001(3) 0.000(3) C6 0.058(5) 0.029(4) 0.041(4) 0.001(3) -0.004(3) -0.006(3) C1 0.049(5) 0.037(4) 0.050(4) 0.002(3) 0.005(3) 0.007(3) C23 0.076(7) 0.080(6) 0.054(5) -0.005(4) -0.009(5) 0.017(5) C16 0.078(6) 0.032(4) 0.042(4) 0.006(3) 0.008(4) 0.008(3) C15 0.050(5) 0.038(4) 0.059(4) 0.011(3) 0.005(4) 0.004(3) C31 0.058(6) 0.047(5) 0.058(5) -0.004(4) 0.007(4) -0.002(4) C12 0.045(6) 0.091(7) 0.106(7) 0.016(6) -0.001(5) -0.008(5) C21 0.047(5) 0.065(5) 0.064(5) -0.011(4) 0.007(4) -0.009(4) C2 0.063(6) 0.063(5) 0.054(4) 0.013(4) 0.018(4) -0.002(4) C11 0.060(6) 0.057(5) 0.072(5) 0.017(4) 0.008(5) -0.005(4) C14 0.069(6) 0.068(6) 0.081(6) 0.027(5) 0.017(5) 0.001(4) C24 0.061(6) 0.068(5) 0.047(4) -0.001(4) 0.002(4) 0.007(4) C33 0.069(6) 0.046(5) 0.046(4) -0.004(3) 0.009(4) 0.001(4) C27 0.061(6) 0.068(5) 0.051(5) 0.006(4) 0.007(4) 0.003(4) C17 0.074(6) 0.048(5) 0.066(5) 0.025(4) 0.020(4) 0.011(4) C13 0.080(8) 0.083(7) 0.111(7) 0.053(6) -0.005(6) 0.014(5) C7 0.069(6) 0.050(5) 0.050(4) 0.004(4) -0.010(4) -0.003(4) C19 0.071(6) 0.066(6) 0.093(6) 0.023(5) 0.030(5) 0.014(4) C18 0.069(6) 0.067(6) 0.096(6) 0.028(5) 0.030(5) -0.004(4) C20 0.063(6) 0.044(5) 0.065(5) 0.013(4) 0.010(4) 0.007(4) C22 0.050(6) 0.075(6) 0.077(6) -0.017(5) -0.005(5) -0.002(4) C29 0.054(6) 0.098(7) 0.067(5) -0.009(5) 0.021(5) -0.008(5) C28 0.069(7) 0.085(6) 0.062(5) -0.009(5) 0.026(5) -0.017(5) C32 0.069(6) 0.048(5) 0.053(4) 0.002(4) 0.009(4) 0.009(4) C25 0.051(5) 0.049(4) 0.033(4) -0.004(3) 0.000(3) -0.001(3) C26 0.048(5) 0.043(4) 0.038(4) -0.005(3) 0.005(3) 0.006(3) C30 0.049(5) 0.055(5) 0.054(5) -0.013(4) -0.008(4) 0.011(4) C3 0.249(15) 0.132(10) 0.064(6) -0.010(6) 0.078(8) -0.062(9) C4 0.158(10) 0.061(6) 0.117(8) 0.039(5) 0.064(7) 0.017(6) C5 0.082(9) 0.179(12) 0.189(12) 0.097(10) 0.064(8) 0.014(7) C8A 0.131(11) 0.093(7) 0.074(6) 0.007(5) -0.046(6) 0.027(7) C8B 0.131(11) 0.093(7) 0.074(6) 0.007(5) -0.046(6) 0.027(7) C9A 0.131(11) 0.093(7) 0.074(6) 0.007(5) -0.046(6) 0.027(7) C9B 0.131(11) 0.093(7) 0.074(6) 0.007(5) -0.046(6) 0.027(7) C10A 0.131(11) 0.093(7) 0.074(6) 0.007(5) -0.046(6) 0.027(7) C10B 0.131(11) 0.093(7) 0.074(6) 0.007(5) -0.046(6) 0.027(7) O10 0.070(4) 0.077(4) 0.106(5) 0.026(3) 0.030(4) -0.004(3) C34 0.062(6) 0.046(5) 0.062(5) -0.007(4) 0.020(4) 0.003(4) O11 0.137(6) 0.110(6) 0.109(5) 0.016(4) 0.018(4) 0.026(4) O12 0.098(6) 0.112(6) 0.187(7) 0.050(5) -0.006(5) 0.018(4) O13 0.107(6) 0.242(10) 0.128(6) 0.057(6) 0.003(5) 0.013(6) O14 0.089(8) 0.202(12) 0.197(11) 0.073(9) 0.018(7) 0.011(7) O15 0.048(12) 0.19(2) 0.128(15) 0.000 0.021(11) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 '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' Pt Pt -1.7033 8.3905 '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' C C 0.0033 0.0016 '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 N6 Pt1 N5 81.3(2) . . N6 Pt1 O1 175.5(2) . . N5 Pt1 O1 95.9(2) . . N6 Pt1 O2 96.1(2) . . N5 Pt1 O2 177.0(2) . . O1 Pt1 O2 86.63(19) . . N6 Pt1 Pt2 92.42(14) . . N5 Pt1 Pt2 94.82(14) . . O1 Pt1 Pt2 84.24(13) . . O2 Pt1 Pt2 83.83(12) . . N6 Pt1 Pt1 81.33(14) . 7_657 N5 Pt1 Pt1 97.01(14) . 7_657 O1 Pt1 Pt1 102.60(13) . 7_657 O2 Pt1 Pt1 83.96(12) . 7_657 Pt2 Pt1 Pt1 165.609(15) . 7_657 N2 Pt2 N4 96.4(2) . . N2 Pt2 N3 175.6(2) . . N4 Pt2 N3 80.2(2) . . N2 Pt2 N1 87.8(2) . . N4 Pt2 N1 174.7(2) . . N3 Pt2 N1 95.5(2) . . N2 Pt2 Pt1 77.92(14) . . N4 Pt2 Pt1 106.75(13) . . N3 Pt2 Pt1 105.69(15) . . N1 Pt2 Pt1 77.30(14) . . N2 Pt2 Pt3 97.78(14) . . N4 Pt2 Pt3 83.78(13) . . N3 Pt2 Pt3 79.14(15) . . N1 Pt2 Pt3 92.42(14) . . Pt1 Pt2 Pt3 168.906(11) . . O4 Pt3 O8 95.8(2) . . O4 Pt3 O7 178.5(2) . . O8 Pt3 O7 82.64(19) . . O4 Pt3 O3 82.9(2) . . O8 Pt3 O3 178.64(19) . . O7 Pt3 O3 98.65(19) . . O4 Pt3 Pt2 105.65(15) . . O8 Pt3 Pt2 100.44(14) . . O7 Pt3 Pt2 74.74(12) . . O3 Pt3 Pt2 80.36(13) . . C1 N1 Pt2 131.5(5) . . C32 O4 Pt3 113.6(5) . . C31 O3 Pt3 113.4(5) . . C34 O8 Pt3 113.4(5) . . C33 O7 Pt3 113.6(4) . . C1 O1 Pt1 122.5(4) . . C6 O2 Pt1 122.2(4) . . C6 N2 Pt2 131.0(4) . . C21 N5 C25 120.6(6) . . C21 N5 Pt1 124.7(5) . . C25 N5 Pt1 114.3(4) . . C11 N3 C15 120.2(6) . . C11 N3 Pt2 124.5(5) . . C15 N3 Pt2 115.2(5) . . C20 N4 C16 119.3(6) . . C20 N4 Pt2 126.0(4) . . C16 N4 Pt2 114.6(5) . . C30 N6 C26 119.6(6) . . C30 N6 Pt1 126.4(5) . . C26 N6 Pt1 113.7(5) . . N2 C6 O2 124.1(6) . . N2 C6 C7 120.8(6) . . O2 C6 C7 115.1(6) . . N1 C1 O1 123.7(6) . . N1 C1 C2 119.1(6) . . O1 C1 C2 117.0(6) . . C24 C23 C22 119.6(8) . . N4 C16 C17 120.0(7) . . N4 C16 C15 115.1(6) . . C17 C16 C15 124.9(6) . . N3 C15 C14 121.2(7) . . N3 C15 C16 114.5(6) . . C14 C15 C16 124.2(7) . . O5 C31 O3 125.2(7) . . O5 C31 C32 120.9(7) . . O3 C31 C32 114.0(7) . . C13 C12 C11 118.9(8) . . N5 C21 C22 119.8(7) . . C4 C2 C3 107.8(7) . . C4 C2 C5 110.8(7) . . C3 C2 C5 108.2(8) . . C4 C2 C1 111.9(6) . . C3 C2 C1 111.4(7) . . C5 C2 C1 106.8(6) . . N3 C11 C12 120.7(7) . . C13 C14 C15 118.7(7) . . C23 C24 C25 120.2(7) . . O9 C33 O7 124.2(7) . . O9 C33 C34 120.3(8) . . O7 C33 C34 115.5(7) . . C26 C27 C28 120.4(7) . . C18 C17 C16 120.1(7) . . C14 C13 C12 120.2(8) . . C8B C7 C6 119.7(10) . . C8B C7 C10A 125.1(13) . . C6 C7 C10A 114.1(9) . . C8B C7 C8A 39.6(11) . . C6 C7 C8A 109.6(9) . . C10A C7 C8A 111.5(12) . . C8B C7 C9A 63.1(11) . . C6 C7 C9A 105.1(8) . . C10A C7 C9A 113.1(12) . . C8A C7 C9A 102.6(12) . . C8B C7 C10B 115.5(12) . . C6 C7 C10B 107.0(9) . . C10A C7 C10B 32.9(11) . . C8A C7 C10B 85.7(12) . . C9A C7 C10B 141.8(12) . . C8B C7 C9B 104.0(12) . . C6 C7 C9B 106.1(8) . . C10A C7 C9B 70.0(11) . . C8A C7 C9B 138.9(11) . . C9A C7 C9B 47.7(9) . . C10B C7 C9B 102.8(11) . . C20 C19 C18 119.2(8) . . C17 C18 C19 118.5(7) . . N4 C20 C19 122.7(7) . . C23 C22 C21 120.0(8) . . C28 C29 C30 118.9(8) . . C29 C28 C27 119.6(7) . . O6 C32 O4 125.9(7) . . O6 C32 C31 118.2(8) . . O4 C32 C31 115.9(7) . . N5 C25 C24 119.8(7) . . N5 C25 C26 114.2(6) . . C24 C25 C26 126.0(7) . . N6 C26 C27 119.4(6) . . N6 C26 C25 115.0(6) . . C27 C26 C25 125.6(6) . . N6 C30 C29 122.1(7) . . O10 C34 O8 125.1(7) . . O10 C34 C33 120.2(8) . . O8 C34 C33 114.8(7) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Pt1 N6 1.985(5) . Pt1 N5 1.991(5) . Pt1 O1 2.019(5) . Pt1 O2 2.030(4) . Pt1 Pt2 2.9085(4) . Pt1 Pt1 3.4531(5) 7_657 Pt2 N2 2.008(5) . Pt2 N4 2.010(5) . Pt2 N3 2.013(5) . Pt2 N1 2.023(5) . Pt2 Pt3 3.3271(4) . Pt3 O4 1.995(5) . Pt3 O8 2.004(5) . Pt3 O7 2.005(4) . Pt3 O3 2.015(5) . O9 C33 1.223(8) . N1 C1 1.272(7) . O6 C32 1.229(8) . O5 C31 1.203(8) . O4 C32 1.270(8) . O3 C31 1.285(8) . O8 C34 1.302(8) . O7 C33 1.285(8) . O1 C1 1.296(7) . O2 C6 1.288(7) . N2 C6 1.283(7) . N5 C21 1.338(8) . N5 C25 1.361(7) . N3 C11 1.310(8) . N3 C15 1.340(8) . N4 C20 1.336(8) . N4 C16 1.351(7) . N6 C30 1.345(8) . N6 C26 1.374(7) . C6 C7 1.504(9) . C1 C2 1.524(9) . C23 C24 1.343(10) . C23 C22 1.374(10) . C16 C17 1.399(9) . C16 C15 1.463(9) . C15 C14 1.377(9) . C31 C32 1.576(10) . C12 C13 1.364(10) . C12 C11 1.389(10) . C21 C22 1.382(10) . C2 C4 1.490(9) . C2 C3 1.500(10) . C2 C5 1.509(11) . C14 C13 1.345(10) . C24 C25 1.383(9) . C33 C34 1.549(10) . C27 C26 1.381(9) . C27 C28 1.382(9) . C17 C18 1.368(9) . C7 C8B 1.49(2) . C7 C10A 1.51(2) . C7 C8A 1.51(2) . C7 C9A 1.53(2) . C7 C10B 1.54(2) . C7 C9B 1.58(2) . C19 C20 1.359(9) . C19 C18 1.390(10) . C29 C28 1.368(10) . C29 C30 1.378(10) . C25 C26 1.452(9) . O10 C34 1.196(8) . loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 4 0 0 899900.00 955763.38 17727.04 o 6 0 0 883223.63 839284.63 16079.63 o 8 0 0 868350.56 842927.50 16497.28 o 10 0 0 381934.34 373056.66 8399.46 o 12 0 0 359317.25 358496.84 8550.28 o 14 0 0 36973.63 43308.27 3167.20 o 16 0 0 16147.21 13759.33 2853.96 o 18 0 0 7703.52 4338.95 3062.79 o 20 0 0 22573.76 24026.63 3225.21 o 22 0 0 17602.71 21509.11 5638.31 o 24 0 0 26516.74 32948.16 6357.60 o 26 0 0 24898.98 24838.73 6032.76 o 28 0 0 14903.98 19792.10 5951.55 o 30 0 0 11856.84 7564.15 5707.92 o 3 1 0 149967.14 185655.86 2694.61 o 5 1 0 49664.38 46172.89 1972.25 o 7 1 0 482787.97 516303.25 11357.84 o 9 1 0 149372.47 143639.77 8503.88 o 11 1 0 323296.22 321322.28 5455.14 o 13 1 0 347796.84 335697.47 12541.18 o 15 1 0 332511.38 340172.13 6134.87 o 17 1 0 282302.00 292720.06 5774.81 o 19 1 0 164225.05 164639.42 4243.15 o 21 1 0 55649.93 60754.76 4977.48 o 23 1 0 36777.60 44787.84 4704.76 o 25 1 0 16749.32 19425.95 3997.37 o 27 1 0 5563.47 9425.94 3775.77 o 29 1 0 3549.24 3442.36 3827.96 o 31 1 0 971.99 956.00 3742.94 o 0 2 0 45687.03 45191.29 1281.96 o 2 2 0 63008.52 63419.28 1095.87 o 4 2 0 71414.30 80590.62 2401.50 o 6 2 0 32789.29 35256.12 2128.87 o 8 2 0 11427.33 13216.29 1229.78 o 10 2 0 16808.77 15280.76 1406.88 o 12 2 0 28683.51 29361.68 1841.34 o 14 2 0 13687.91 13696.20 1771.95 o 16 2 0 7389.60 9122.02 1925.25 o 18 2 0 6923.96 8146.64 2139.93 o 20 2 0 662.42 867.08 1900.61 o 22 2 0 372.73 -113.01 3371.15 o 24 2 0 782.14 -1195.06 3706.67 o 26 2 0 192.92 4587.11 3786.50 o 28 2 0 99.50 2956.86 3764.94 o 30 2 0 62.27 2044.26 3799.63 o 1 3 0 16733.28 17561.03 659.56 o 3 3 0 28302.31 29234.55 1323.76 o 5 3 0 40820.31 42294.28 1071.40 o 7 3 0 117308.76 123846.67 2121.07 o 9 3 0 56357.30 58591.05 1792.33 o 11 3 0 97216.28 98749.38 5597.71 o 13 3 0 106509.80 102847.40 2849.21 o 15 3 0 84551.17 86760.86 6288.00 o 17 3 0 61294.72 65304.29 2809.47 o 19 3 0 20498.24 21846.93 2964.17 o 21 3 0 6295.58 3695.46 3625.24 o 23 3 0 3565.72 -564.52 3561.65 o 25 3 0 299.33 359.21 3493.15 o 27 3 0 0.50 -636.14 3613.06 o 29 3 0 115.21 -897.26 3493.26 o 31 3 0 605.84 -1494.73 3671.67 o 0 4 0 1051402.38 1064144.25 27599.88 o 2 4 0 241484.34 257660.77 3763.40 o 4 4 0 836.49 1162.79 965.90 o 6 4 0 33839.21 37505.79 1055.10 o 8 4 0 637.09 693.52 754.17 o 10 4 0 12855.27 14504.04 930.90 o 12 4 0 1832.73 3276.21 1117.09 o 14 4 0 2899.10 3793.64 1354.06 o 16 4 0 5032.94 5466.61 2395.70 o 18 4 0 7815.04 9754.45 1684.75 o 20 4 0 13483.79 15838.27 2112.29 o 22 4 0 7890.93 6304.23 3694.84 o 24 4 0 5951.74 7606.65 3644.33 o 26 4 0 3567.90 5037.34 3582.10 o 28 4 0 2010.53 -163.15 3601.45 o 30 4 0 1070.48 -1038.32 3621.90 o 1 5 0 4073.71 7306.81 1014.97 o 3 5 0 46215.99 50813.06 1405.54 o 5 5 0 14475.69 13749.81 867.35 o 7 5 0 54496.66 56536.83 1414.60 o 9 5 0 79739.46 85768.78 2321.38 o 11 5 0 130430.57 129094.85 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