#------------------------------------------------------------------------------ #$Date: 2017-11-14 10:02:47 +0200 (Tue, 14 Nov 2017) $ #$Revision: 203150 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/80/1548025.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_1548025 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 'C34 H50 N7 O20 Pt3' _chemical_formula_weight 1462.08 _space_group_IT_number 13 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 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 93.548(4) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 12.158(2) _cell_length_b 10.943(2) _cell_length_c 16.944(3) _cell_measurement_reflns_used 4374 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 27.52 _cell_measurement_theta_min 1.68 _cell_volume 2250.0(7) _computing_cell_refinement 'SAINT (Bruker, 2001)' _computing_data_collection 'SMART (Bruker, 2001)' _computing_data_reduction SAINT _computing_molecular_graphics 'KENX (Sakai, 2004)' _computing_publication_material ; SHELXL97, TEXSAN (Molecular Structure Corporation, 2001), KENX, and ORTEP (Johnson, 1976) ; _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 296(2) _diffrn_detector_area_resol_mean 8.366 _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.990 _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 0.0386 _diffrn_reflns_av_sigmaI/netI 0.0545 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 14637 _diffrn_reflns_theta_full 27.52 _diffrn_reflns_theta_max 27.52 _diffrn_reflns_theta_min 1.68 _exptl_absorpt_coefficient_mu 9.387 _exptl_absorpt_correction_T_max 0.6922 _exptl_absorpt_correction_T_min 0.2404 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details '(XPREP in SAINT; Bruker, 2001)' _exptl_crystal_colour black _exptl_crystal_density_diffrn 2.158 _exptl_crystal_description needle _exptl_crystal_F_000 1394 _exptl_crystal_size_max 0.643 _exptl_crystal_size_mid 0.069 _exptl_crystal_size_min 0.039 _refine_diff_density_max 1.588 _refine_diff_density_min -0.725 _refine_ls_extinction_coef 'not refined' _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.873 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 292 _refine_ls_number_reflns 5126 _refine_ls_number_restraints 15 _refine_ls_restrained_S_all 0.876 _refine_ls_R_factor_all 0.0352 _refine_ls_R_factor_gt 0.0249 _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^)+(0.0162P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0497 _refine_ls_wR_factor_ref 0.0512 _reflns_d_resolution_high 0.7692 _reflns_number_gt 4115 _reflns_number_total 5126 _reflns_threshold_expression I>2\s(I) _cod_data_source_file ncomms11950-s5.cif _cod_data_source_block black_needle_compound_6 _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 ; _cod_original_sg_symbol_H-M 'P2/c ' _cod_database_code 1548025 _shelx_title ' sakai15 in P2/c 2006/01/24 12:54:55 006 KENX' _shelx_refln_list_code 4 _shelx_f_calc_maximum 579.93 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, 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 1.009562(14) 0.947399(17) 0.168270(11) 0.02400(6) Uani 1 1 d . . . Pt2 Pt 1.0000 1.0000 0.0000 0.02583(7) Uani 1 2 d S . . O1 O 0.8738(3) 1.0792(3) 0.31119(18) 0.0317(8) Uani 1 1 d . . . O2 O 1.1494(3) 1.0782(3) 0.01203(19) 0.0350(8) Uani 1 1 d . . . O3 O 0.9487(3) 1.1670(3) 0.02778(18) 0.0326(8) Uani 1 1 d . . . O4 O 1.2253(3) 1.2589(3) 0.0392(2) 0.0510(11) Uani 1 1 d . . . O5 O 1.0153(3) 1.3463(3) 0.0681(2) 0.0576(11) Uani 1 1 d . . . O6 O 0.5583(4) 0.8166(5) -0.0248(3) 0.0903(16) Uani 1 1 d . . . O7 O 0.5189(5) 0.9624(5) 0.1056(3) 0.109(2) Uani 1 1 d . . . O8 O 0.5000 0.8518(7) 0.2500 0.114(3) Uani 1 2 d S . . O9 O 0.5000 0.4356(13) 0.2500 0.149(4) Uiso 0.549(6) 2 d SPD A 1 O10 O 0.4956(10) 0.5959(12) 0.3113(4) 0.149(4) Uiso 0.549(6) 1 d PD A 1 O11 O 0.492(3) 0.582(2) 0.4589(17) 0.175(4) Uiso 0.226(3) 1 d PD . 3 O12 O 0.5060(15) 0.4442(17) 0.3743(9) 0.175(4) Uiso 0.451(6) 1 d PD . 3 O13 O 0.464(3) 0.398(3) 0.4876(14) 0.175(4) Uiso 0.226(3) 1 d PD . 3 O14 O 0.5016(15) 0.4237(16) 0.4414(9) 0.175(4) Uiso 0.549(6) 1 d P A 4 O15 O 0.5000 0.585(3) 0.2500 0.149(4) Uiso 0.451(6) 2 d SP . 2 N1 N 0.8931(3) 1.0736(3) 0.1786(2) 0.0297(10) Uani 1 1 d . . . N2 N 1.1200(3) 0.8153(3) 0.1472(2) 0.0277(9) Uani 1 1 d . . . N3 N 0.9054(3) 0.8058(3) 0.1520(2) 0.0260(9) Uani 1 1 d . . . N4 N 0.5000 0.5454(14) 0.2500 0.149(4) Uiso 0.549(6) 2 d SPD . 1 N5 N 0.484(2) 0.475(2) 0.4398(11) 0.175(4) Uiso 0.226(3) 1 d PD . 3 C1 C 1.2262(4) 0.8339(5) 0.1370(3) 0.0381(13) Uani 1 1 d . . . C2 C 1.2931(5) 0.7404(6) 0.1138(4) 0.0547(17) Uani 1 1 d . . . C3 C 1.2487(5) 0.6244(6) 0.1021(3) 0.0559(17) Uani 1 1 d . . . C4 C 1.1389(4) 0.6056(5) 0.1117(3) 0.0441(14) Uani 1 1 d . . . C5 C 1.0749(4) 0.7029(4) 0.1336(3) 0.0306(12) Uani 1 1 d . . . C6 C 0.9553(4) 0.6963(4) 0.1393(3) 0.0294(11) Uani 1 1 d . . . C7 C 0.8931(4) 0.5910(5) 0.1299(3) 0.0407(13) Uani 1 1 d . . . C8 C 0.7811(5) 0.5982(5) 0.1336(3) 0.0486(15) Uani 1 1 d . . . C9 C 0.7321(4) 0.7092(5) 0.1471(3) 0.0429(14) Uani 1 1 d . . . C10 C 0.7959(4) 0.8111(5) 0.1553(3) 0.0349(12) Uani 1 1 d . . . C11 C 0.8479(4) 1.1162(4) 0.2398(3) 0.0272(11) Uani 1 1 d . . . C12 C 0.7582(4) 1.2131(5) 0.2313(3) 0.0337(12) Uani 1 1 d . . . C13 C 0.6614(4) 1.1712(6) 0.2767(3) 0.0555(17) Uani 1 1 d . . . C14 C 0.8056(5) 1.3330(4) 0.2660(3) 0.0482(15) Uani 1 1 d . . . C15 C 0.7199(5) 1.2354(5) 0.1441(3) 0.0528(17) Uani 1 1 d . . . C16 C 1.1452(4) 1.1926(5) 0.0319(3) 0.0358(13) Uani 1 1 d . . . C17 C 1.0297(4) 1.2424(4) 0.0452(3) 0.0328(12) Uani 1 1 d . . . H1 H 0.8687 1.1052 0.1345 0.036 Uiso 1 1 calc R . . H2 H 1.2560 0.9114 0.1456 0.046 Uiso 1 1 calc R . . H3 H 1.3671 0.7548 0.1062 0.066 Uiso 1 1 calc R . . H4 H 1.2932 0.5600 0.0878 0.067 Uiso 1 1 calc R . . H5 H 1.1079 0.5286 0.1036 0.053 Uiso 1 1 calc R . . H6 H 0.9269 0.5164 0.1213 0.049 Uiso 1 1 calc R . . H7 H 0.7381 0.5282 0.1269 0.058 Uiso 1 1 calc R . . H8 H 0.6563 0.7144 0.1505 0.051 Uiso 1 1 calc R . . H9 H 0.7625 0.8861 0.1634 0.042 Uiso 1 1 calc R . . H10 H 0.6346 1.0945 0.2558 0.083 Uiso 1 1 calc R . . H11 H 0.6036 1.2310 0.2715 0.083 Uiso 1 1 calc R . . H12 H 0.6846 1.1615 0.3315 0.083 Uiso 1 1 calc R . . H13 H 0.7516 1.3967 0.2588 0.072 Uiso 1 1 calc R . . H14 H 0.8704 1.3549 0.2396 0.072 Uiso 1 1 calc R . . H15 H 0.8245 1.3224 0.3215 0.072 Uiso 1 1 calc R . . H16 H 0.6937 1.1602 0.1207 0.079 Uiso 1 1 calc R . . H17 H 0.7807 1.2653 0.1161 0.079 Uiso 1 1 calc R . . H18 H 0.6617 1.2947 0.1413 0.079 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 0.03237(11) 0.01986(9) 0.01979(9) -0.00184(8) 0.00177(7) -0.00034(9) Pt2 0.03672(15) 0.02134(13) 0.01955(14) -0.00224(11) 0.00262(11) 0.00109(13) O1 0.0401(19) 0.028(2) 0.0270(19) 0.0030(15) 0.0016(15) 0.0073(16) O2 0.040(2) 0.033(2) 0.032(2) -0.0022(16) 0.0019(16) -0.0019(17) O3 0.047(2) 0.0239(18) 0.0263(18) 0.0006(15) -0.0013(16) 0.0031(17) O4 0.062(3) 0.049(3) 0.042(2) 0.0019(19) 0.003(2) -0.026(2) O5 0.080(3) 0.026(2) 0.066(3) -0.014(2) -0.003(2) 0.003(2) O6 0.080(3) 0.121(5) 0.070(3) 0.007(3) 0.008(3) 0.014(3) O7 0.166(6) 0.094(5) 0.069(4) 0.006(3) 0.020(4) -0.005(4) O8 0.176(8) 0.101(6) 0.065(5) 0.000 -0.003(5) 0.000 N1 0.044(2) 0.027(2) 0.017(2) 0.0021(17) 0.0009(18) 0.004(2) N2 0.034(2) 0.026(2) 0.023(2) -0.0013(17) 0.0017(18) 0.0028(19) N3 0.033(2) 0.024(2) 0.022(2) -0.0010(17) 0.0027(17) -0.0015(19) C1 0.034(3) 0.039(3) 0.041(3) -0.003(3) 0.000(3) 0.001(3) C2 0.035(3) 0.063(4) 0.066(4) -0.014(4) 0.005(3) 0.006(3) C3 0.057(4) 0.042(4) 0.069(4) -0.014(3) 0.004(3) 0.016(3) C4 0.047(3) 0.030(3) 0.055(4) -0.003(3) 0.001(3) 0.007(3) C5 0.044(3) 0.024(3) 0.024(3) 0.001(2) -0.001(2) 0.005(2) C6 0.041(3) 0.024(3) 0.023(3) 0.001(2) 0.001(2) -0.002(2) C7 0.053(4) 0.023(3) 0.047(3) 0.000(2) 0.002(3) -0.005(3) C8 0.056(4) 0.033(3) 0.056(4) 0.004(3) -0.002(3) -0.017(3) C9 0.037(3) 0.043(3) 0.048(4) 0.002(3) 0.001(3) -0.009(3) C10 0.037(3) 0.037(3) 0.031(3) -0.002(2) 0.008(2) 0.000(3) C11 0.036(3) 0.017(2) 0.028(3) 0.001(2) -0.004(2) -0.004(2) C12 0.037(3) 0.037(3) 0.027(3) -0.001(2) 0.000(2) 0.009(3) C13 0.040(3) 0.063(4) 0.064(4) 0.004(3) 0.006(3) 0.009(3) C14 0.067(4) 0.024(3) 0.052(4) 0.003(3) -0.004(3) 0.008(3) C15 0.063(4) 0.057(4) 0.038(3) 0.006(3) -0.009(3) 0.022(3) C16 0.048(3) 0.038(3) 0.021(3) 0.001(2) -0.004(2) -0.007(3) C17 0.052(3) 0.024(3) 0.021(3) 0.000(2) -0.002(2) 0.001(3) 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' O O 0.0106 0.0060 '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_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1.00 0.00 0.00 0.0190 0.00 -1.00 0.00 0.0390 0.00 1.00 0.00 0.0300 0.00 0.00 1.00 0.3170 0.00 0.00 -1.00 0.3260 -1.00 0.00 0.00 0.0200 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 N1 Pt1 N3 95.80(16) . . N1 Pt1 N2 174.26(14) . . N3 Pt1 N2 81.05(16) . . N1 Pt1 O1 89.17(14) . 2_755 N3 Pt1 O1 174.50(14) . 2_755 N2 Pt1 O1 94.19(14) . 2_755 N1 Pt1 Pt1 79.03(10) . 2_755 N3 Pt1 Pt1 92.62(10) . 2_755 N2 Pt1 Pt1 105.82(10) . 2_755 O1 Pt1 Pt1 86.01(9) 2_755 2_755 N1 Pt1 Pt2 87.91(10) . . N3 Pt1 Pt2 91.80(10) . . N2 Pt1 Pt2 87.40(10) . . O1 Pt1 Pt2 90.72(9) 2_755 . Pt1 Pt1 Pt2 166.566(7) 2_755 . O3 Pt2 O3 180.00(17) . 3_775 O3 Pt2 O2 83.12(14) . . O3 Pt2 O2 96.88(14) 3_775 . O3 Pt2 O2 96.88(14) . 3_775 O3 Pt2 O2 83.12(14) 3_775 3_775 O2 Pt2 O2 180.0 . 3_775 O3 Pt2 Pt1 86.80(9) . . O3 Pt2 Pt1 93.20(9) 3_775 . O2 Pt2 Pt1 90.22(9) . . O2 Pt2 Pt1 89.78(9) 3_775 . O3 Pt2 Pt1 93.20(9) . 3_775 O3 Pt2 Pt1 86.80(9) 3_775 3_775 O2 Pt2 Pt1 89.78(9) . 3_775 O2 Pt2 Pt1 90.22(9) 3_775 3_775 Pt1 Pt2 Pt1 180.000(7) . 3_775 C11 O1 Pt1 120.5(3) . 2_755 C16 O2 Pt2 112.8(3) . . C17 O3 Pt2 112.9(3) . . N5 O11 N5 86(2) . 3_666 C11 N1 Pt1 131.4(3) . . C1 N2 C5 120.1(4) . . C1 N2 Pt1 125.1(4) . . C5 N2 Pt1 114.3(3) . . C10 N3 C6 119.9(4) . . C10 N3 Pt1 125.6(3) . . C6 N3 Pt1 114.5(3) . . O10 N4 O10 124.2(13) . 2_655 O10 N4 O9 117.9(6) . . O10 N4 O9 117.9(6) 2_655 . O13 N5 O12 119.2(13) . . O13 N5 O11 120.7(13) . . O12 N5 O11 119.7(13) . . N2 C1 C2 121.2(5) . . C1 C2 C3 119.2(5) . . C4 C3 C2 119.6(6) . . C3 C4 C5 119.0(5) . . N2 C5 C4 120.9(5) . . N2 C5 C6 115.1(4) . . C4 C5 C6 123.9(5) . . N3 C6 C7 120.3(5) . . N3 C6 C5 114.8(4) . . C7 C6 C5 124.9(5) . . C8 C7 C6 119.1(5) . . C7 C8 C9 119.9(5) . . C10 C9 C8 119.4(5) . . N3 C10 C9 121.5(5) . . N1 C11 O1 123.1(4) . . N1 C11 C12 121.0(4) . . O1 C11 C12 115.9(4) . . C13 C12 C11 108.4(4) . . C13 C12 C14 110.4(5) . . C11 C12 C14 108.0(4) . . C13 C12 C15 109.6(4) . . C11 C12 C15 111.9(4) . . C14 C12 C15 108.4(4) . . O4 C16 O2 123.9(5) . . O4 C16 C17 120.5(5) . . O2 C16 C17 115.6(5) . . O5 C17 O3 122.7(5) . . O5 C17 C16 122.0(5) . . O3 C17 C16 115.3(4) . . C11 N1 H1 114.3 . . Pt1 N1 H1 114.3 . . N2 C1 H2 119.4 . . C2 C1 H2 119.4 . . C1 C2 H3 120.4 . . C3 C2 H3 120.4 . . C4 C3 H4 120.2 . . C2 C3 H4 120.2 . . C3 C4 H5 120.5 . . C5 C4 H5 120.5 . . C8 C7 H6 120.5 . . C6 C7 H6 120.5 . . C7 C8 H7 120.0 . . C9 C8 H7 120.0 . . C10 C9 H8 120.3 . . C8 C9 H8 120.3 . . N3 C10 H9 119.2 . . C9 C10 H9 119.2 . . C12 C13 H10 109.5 . . C12 C13 H11 109.5 . . H10 C13 H11 109.5 . . C12 C13 H12 109.5 . . H10 C13 H12 109.5 . . H11 C13 H12 109.5 . . C12 C14 H13 109.5 . . C12 C14 H14 109.5 . . H13 C14 H14 109.5 . . C12 C14 H15 109.5 . . H13 C14 H15 109.5 . . H14 C14 H15 109.5 . . C12 C15 H16 109.5 . . C12 C15 H17 109.5 . . H16 C15 H17 109.5 . . C12 C15 H18 109.5 . . H16 C15 H18 109.5 . . H17 C15 H18 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Pt1 N1 1.993(4) . Pt1 N3 2.010(4) . Pt1 N2 2.020(4) . Pt1 O1 2.037(3) 2_755 Pt1 Pt1 2.7937(7) 2_755 Pt1 Pt2 2.9040(6) . Pt2 O3 1.997(3) . Pt2 O3 1.997(3) 3_775 Pt2 O2 2.007(3) . Pt2 O2 2.007(3) 3_775 Pt2 Pt1 2.9040(6) 3_775 O1 C11 1.297(5) . O1 Pt1 2.037(3) 2_755 O2 C16 1.298(6) . O3 C17 1.305(6) . O4 C16 1.215(6) . O5 C17 1.217(6) . O9 N4 1.201(10) . O10 N4 1.181(6) . O11 N5 1.218(10) . O11 N5 1.83(4) 3_666 O12 N5 1.207(10) . O13 N5 1.204(10) . N1 C11 1.290(6) . N2 C1 1.329(6) . N2 C5 1.361(6) . N3 C10 1.337(6) . N3 C6 1.366(6) . N4 O10 1.181(6) 2_655 C1 C2 1.380(7) . C2 C3 1.388(8) . C3 C4 1.371(8) . C4 C5 1.383(7) . C5 C6 1.464(7) . C6 C7 1.382(6) . C7 C8 1.369(7) . C8 C9 1.378(7) . C9 C10 1.360(7) . C11 C12 1.521(6) . C12 C13 1.517(7) . C12 C14 1.537(7) . C12 C15 1.540(6) . C16 C17 1.535(7) . N1 H1 0.8600 . C1 H2 0.9300 . C2 H3 0.9300 . C3 H4 0.9300 . C4 H5 0.9300 . C7 H6 0.9300 . C8 H7 0.9300 . C9 H8 0.9300 . C10 H9 0.9300 . C13 H10 0.9600 . C13 H11 0.9600 . C13 H12 0.9600 . C14 H13 0.9600 . C14 H14 0.9600 . C14 H15 0.9600 . C15 H16 0.9600 . C15 H17 0.9600 . C15 H18 0.9600 . O6 O7 2.791(7) . O7 O8 2.751(6) . O7 O6 2.907(7) 3_675 O8 O15 2.92(3) . O8 O10 2.988(15) . O10 O14 2.898(19) . O11 O12 2.84(3) 3_666 O11 O6 2.88(2) 2_655 O12 O15 2.60(2) . O13 O6 2.63(4) 4_566 O13 O12 2.91(4) 3_666 O14 O14 2.60(3) 3_666 O14 O6 2.769(18) 4_566 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N1 H1 O3 0.86 2.21 2.872(5) 133.5 . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N1 Pt1 Pt2 O3 26.76(15) . . . . N2 Pt1 Pt2 O3 23.46(15) . . . 3_775 O1 Pt1 Pt2 O2 20.71(13) 2_755 . . . N3 Pt1 Pt2 O2 25.60(15) . . . 3_775 C5 N2 C1 C2 -1.0(8) . . . . N2 C1 C2 C3 -0.9(9) . . . . C1 C2 C3 C4 1.6(9) . . . . C2 C3 C4 C5 -0.5(9) . . . . C1 N2 C5 C4 2.2(7) . . . . C1 N2 C5 C6 -174.3(4) . . . . C3 C4 C5 N2 -1.4(8) . . . . C3 C4 C5 C6 174.8(5) . . . . C10 N3 C6 C7 -0.1(7) . . . . C10 N3 C6 C5 177.6(4) . . . . N2 C5 C6 N3 4.3(6) . . . . C4 C5 C6 N3 -172.0(5) . . . . N2 C5 C6 C7 -178.1(4) . . . . C4 C5 C6 C7 5.5(8) . . . . N3 C6 C7 C8 0.0(8) . . . . C5 C6 C7 C8 -177.4(5) . . . . C6 C7 C8 C9 -0.5(8) . . . . C7 C8 C9 C10 1.1(8) . . . . C6 N3 C10 C9 0.7(7) . . . . C8 C9 C10 N3 -1.2(8) . . . . N1 C11 C12 C13 129.6(5) . . . . O1 C11 C12 C13 -49.4(6) . . . . N1 C11 C12 C14 -110.8(5) . . . . O1 C11 C12 C14 70.2(5) . . . . N1 C11 C12 C15 8.5(7) . . . . O1 C11 C12 C15 -170.5(4) . . . . O4 C16 C17 O5 -4.7(8) . . . . O2 C16 C17 O5 176.0(5) . . . . O4 C16 C17 O3 173.1(4) . . . . O2 C16 C17 O3 -6.1(6) . . . . 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 1 0 0 336315.53 316845.00 5044.85 o 2 0 0 189867.17 208459.92 2232.01 o 3 0 0 54283.69 52537.73 487.95 o 4 0 0 191243.59 196899.98 1671.22 o 5 0 0 62890.68 58797.74 638.67 o 6 0 0 87721.34 86105.84 850.76 o 7 0 0 68149.34 64447.50 792.53 o 8 0 0 75090.53 76867.04 1229.27 o 9 0 0 46936.75 46158.04 757.86 o 10 0 0 24565.08 24543.21 597.57 o 11 0 0 14581.69 14947.83 642.64 o 12 0 0 11292.02 12728.64 941.71 o 13 0 0 8911.33 9487.28 885.35 o 14 0 0 7192.17 7338.41 859.65 o 15 0 0 3928.72 4445.06 766.71 o 1 1 0 233359.61 235184.78 2263.53 o 2 1 0 147330.19 160877.06 2686.51 o 3 1 0 132636.78 130170.52 2115.08 o 4 1 0 65634.86 67506.27 1060.43 o 5 1 0 94738.42 96087.89 982.16 o 6 1 0 81891.96 82146.75 553.73 o 7 1 0 77976.20 77783.34 615.99 o 8 1 0 49495.18 47526.47 511.68 o 9 1 0 39259.52 39648.33 497.40 o 10 1 0 22310.85 21577.46 398.43 o 11 1 0 16514.15 16895.71 630.44 o 12 1 0 12214.63 11879.53 516.83 o 13 1 0 9065.22 10102.17 642.00 o 14 1 0 6078.91 6181.43 575.08 o 15 1 0 3702.81 4310.66 535.79 o 0 2 0 43470.33 47102.19 466.35 o 1 2 0 73258.50 76179.85 1121.04 o 2 2 0 202084.59 215043.33 6437.02 o 3 2 0 55518.61 55086.23 1182.50 o 4 2 0 67348.56 69148.23 1713.57 o 5 2 0 57570.61 58136.55 1240.58 o 6 2 0 86503.20 90248.20 1869.40 o 7 2 0 52225.41 52753.96 493.36 o 8 2 0 45935.88 46148.87 784.22 o 9 2 0 26743.82 25808.49 443.98 o 10 2 0 21672.47 21696.03 434.57 o 11 2 0 14328.07 13952.79 538.43 o 12 2 0 11230.42 11684.81 522.19 o 13 2 0 7264.49 6919.38 561.19 o 14 2 0 4436.65 4485.88 508.13 o 15 2 0 3213.02 3580.18 504.99 o 0 3 0 48304.50 49657.58 560.62 o 1 3 0 91866.25 100848.85 727.45 o 2 3 0 76578.45 77270.83 864.82 o 3 3 0 83497.52 89097.29 2692.52 o 4 3 0 76023.41 76832.10 1482.48 o 5 3 0 59177.59 62592.51 1384.50 o 6 3 0 42695.36 41606.79 936.94 o 7 3 0 33357.25 34201.99 521.71 o 8 3 0 24562.60 23623.90 355.79 o 9 3 0 13739.33 14057.42 309.36 o 10 3 0 14271.37 13952.02 525.69 o 11 3 0 11292.91 11253.92 526.39 o 12 3 0 6872.37 7006.93 429.95 o 13 3 0 4357.70 4312.79 406.04 o 14 3 0 2990.08 3097.98 459.39 o 15 3 0 2310.14 2344.81 452.11 o 0 4 0 18530.42 18984.23 388.75 o 1 4 0 21798.99 21344.50 357.27 o 2 4 0 25613.99 26095.50 445.57 o 3 4 0 50022.51 51528.99 972.32 o 4 4 0 39282.91 42275.91 1745.44 o 5 4 0 20000.27 19340.17 675.72 o 6 4 0 11883.76 11976.67 451.15 o 7 4 0 12307.26 11649.61 366.92 o 8 4 0 8211.87 8055.73 324.66 o 9 4 0 6772.69 5950.97 398.68 o 10 4 0 7920.30 7447.29 650.94 o 11 4 0 5940.40 5412.14 605.61 o 12 4 0 2976.63 2774.33 345.74 o 13 4 0 2231.62 2080.67 340.15 o 14 4 0 1578.53 1464.65 382.07 o 15 4 0 929.00 834.44 505.70 o 0 5 0 22265.17 21714.02 462.68 o 1 5 0 3992.01 4205.30 162.65 o 2 5 0 9635.71 8780.56 273.74 o 3 5 0 4000.14 3851.49 209.17 o 4 5 0 11233.17 10585.17 324.15 o 5 5 0 5118.28 5326.92 259.47 o 6 5 0 3594.44 3472.20 230.23 o 7 5 0 2368.06 2612.80 267.93 o 8 5 0 4426.70 4107.08 235.99 o 9 5 0 5677.76 5142.72 353.54 o 10 5 0 2581.78 2286.09 283.92 o 11 5 0 1173.50 1067.52 251.16 o 12 5 0 1109.06 1112.22 266.32 o 13 5 0 857.72 1061.70 287.88 o 14 5 0 456.67 96.44 292.48 o 0 6 0 8.00 127.66 99.94 o 1 6 0 621.38 910.04 106.89 o 2 6 0 2623.39 2456.31 180.41 o 3 6 0 3209.90 3420.93 222.81 o 4 6 0 1237.96 1199.07 153.58 o 5 6 0 2260.22 2273.85 198.06 o 6 6 0 434.11 404.19 131.52 o 7 6 0 34.60 22.52 119.36 o 8 6 0 109.60 93.74 133.43 o 9 6 0 213.28 343.54 269.03 o 10 6 0 132.57 260.39 275.76 o 11 6 0 329.32 438.87 293.07 o 12 6 0 311.36 312.10 285.46 o 13 6 0 58.25 58.76 304.06 o 14 6 0 69.71 97.30 329.91 o 0 7 0 3394.99 3135.12 313.16 o 1 7 0 4627.71 4933.66 212.63 o 2 7 0 620.63 414.94 104.04 o 3 7 0 271.82 360.19 119.45 o 4 7 0 45.20 82.45 107.08 o 5 7 0 669.79 745.08 155.47 o 6 7 0 720.45 735.03 166.39 o 7 7 0 1959.86 2033.46 225.70 o 8 7 0 1283.19 1622.44 348.02 o 9 7 0 600.30 454.40 294.98 o 10 7 0 96.88 150.69 275.34 o 11 7 0 38.67 190.84 275.74 o 12 7 0 26.69 92.40 278.69 o 13 7 0 6.49 89.97 310.95 o 0 8 0 12243.51 12833.62 477.53 o 1 8 0 8388.88 7724.31 272.97 o 2 8 0 6881.12 7015.65 269.17 o 3 8 0 1465.08 1484.89 158.21 o 4 8 0 673.22 937.53 172.39 o 5 8 0 1087.09 1089.40 185.17 o 6 8 0 1682.76 1856.79 220.98 o 7 8 0 972.87 1035.15 196.07 o 8 8 0 933.53 1146.96 334.12 o 9 8 0 1388.91 1558.80 368.91 o 10 8 0 763.08 892.41 330.29 o 11 8 0 343.15 201.57 296.61 o 12 8 0 97.26 174.35 303.34 o 0 9 0 11374.29 10335.21 470.34 o 1 9 0 6816.62 6768.29 375.21 o 2 9 0 4586.36 4182.05 237.81 o 3 9 0 3771.41 4189.47 243.26 o 4 9 0 3291.26 3230.15 221.98 o 5 9 0 2174.72 2408.07 249.47 o 6 9 0 1632.13 1780.02 232.57 o 7 9 0 1465.72 1513.89 340.06 o 8 9 0 1850.50 1826.47 388.96 o 9 9 0 1695.14 1396.98 374.71 o 10 9 0 632.04 486.71 438.23 o 11 9 0 255.94 262.76 326.56 o 12 9 0 172.51 390.38 362.45 o 0 10 0 2434.49 2522.90 292.74 o 1 10 0 2750.62 2754.13 213.29 o 2 10 0 5413.44 5286.80 275.63 o 3 10 0 7305.84 7143.71 378.49 o 4 10 0 7102.18 7305.35 391.26 o 5 10 0 4945.51 5026.07 348.13 o 6 10 0 3675.47 3500.20 430.19 o 7 10 0 1968.99 1878.35 385.33 o 8 10 0 1085.01 1070.67 335.81 o 9 10 0 780.76 650.29 324.57 o 10 10 0 804.57 817.66 356.97 o 11 10 0 554.53 435.83 368.46 o 0 11 0 1199.32 1326.49 258.38 o 1 11 0 1544.88 1567.27 230.62 o 2 11 0 2448.45 2588.56 273.48 o 3 11 0 2331.68 2337.39 270.43 o 4 11 0 2586.06 2694.75 289.01 o 5 11 0 1903.40 1920.31 268.61 o 6 11 0 1218.54 1407.25 348.63 o 7 11 0 661.51 595.25 293.77 o 8 11 0 494.94 850.36 335.11 o 9 11 0 338.75 391.37 315.46 o 0 12 0 26.56 -110.73 274.36 o 1 12 0 78.70 99.25 207.97 o 2 12 0 306.67 325.38 235.18 o 3 12 0 432.73 553.29 203.36 o 4 12 0 451.02 307.37 192.72 o 5 12 0 150.10 183.75 253.87 o 6 12 0 79.34 195.53 253.77 o 7 12 0 154.75 269.92 273.85 o 8 12 0 81.67 -102.68 289.59 o 0 13 0 78.28 347.02 345.05 o 1 13 0 82.16 74.51 228.74 o 2 13 0 79.14 258.10 235.49 o 3 13 0 150.34 257.27 241.06 o 4 13 0 79.41 390.52 386.57 o 5 13 0 9.57 388.55 395.96 o 0 14 0 656.94 686.63 418.21 o 1 14 0 903.68 998.64 324.62 o 2 14 0 1182.83 1272.70 346.07 o -15 1 1 41.27 -24.94 294.32 o -14 1 1 106.09 115.09 273.15 o -13 1 1 108.56 20.76 227.91 o -12 1 1 98.36 124.96 174.59 o -11 1 1 370.48 248.66 140.11 o -10 1 1 2046.27 2014.70 175.71 o -9 1 1 1012.03 822.15 130.70 o -8 1 1 659.61 523.97 106.38 o -7 1 1 1031.75 989.01 100.70 o -6 1 1 557.56 540.60 77.32 o -5 1 1 588.80 529.65 72.51 o -4 1 1 454.14 438.84 58.50 o -3 1 1 4525.73 4342.71 182.73 o -2 1 1 16259.73 16156.12 363.39 o -1 1 1 15466.31 16455.60 195.61 o 0 1 1 11871.01 12602.93 137.92 o 1 1 1 4733.47 4014.19 68.13 o 2 1 1 7660.97 9560.63 282.33 o 3 1 1 1628.20 1208.04 94.01 o 4 1 1 22201.66 24141.78 295.12 o 5 1 1 1009.94 817.15 77.25 o 6 1 1 497.08 456.72 76.65 o 7 1 1 708.78 655.53 92.94 o 8 1 1 2946.02 2864.19 156.67 o 9 1 1 1162.01 1103.17 128.83 o 10 1 1 1641.10 1536.60 149.92 o 11 1 1 1330.54 1155.90 157.44 o 12 1 1 311.88 298.41 226.03 o 13 1 1 430.09 434.04 261.78 o 14 1 1 429.75 543.70 302.24 o 15 1 1 173.33 189.83 293.80 o -15 2 1 83.19 127.26 287.68 o -14 2 1 155.28 30.26 260.13 o -13 2 1 190.23 225.86 196.92 o -12 2 1 164.24 73.23 175.94 o -11 2 1 484.10 584.78 160.01 o -10 2 1 2407.70 2069.75 212.69 o -9 2 1 2686.87 2842.82 166.45 o -8 2 1 2242.39 1919.13 134.28 o -7 2 1 2183.65 2424.32 132.22 o -6 2 1 1899.03 1588.11 109.63 o -5 2 1 9428.93 9809.64 251.44 o -4 2 1 11553.80 11733.82 279.92 o -3 2 1 16000.40 15386.83 287.12 o -2 2 1 22642.81 24117.57 533.05 o -1 2 1 16806.08 17027.28 385.53 o 0 2 1 5088.59 5719.82 112.47 o 1 2 1 10180.17 9700.79 180.61 o 2 2 1 34343.82 36577.59 393.61 o 3 2 1 17119.03 16979.38 292.14 o 4 2 1 57942.81 59471.75 1112.58 o 5 2 1 43767.86 45515.41 667.80 o 6 2 1 29434.37 28992.91 342.22 o 7 2 1 8658.35 8510.65 199.56 o 8 2 1 6237.54 5752.89 208.94 o 9 2 1 7387.05 6996.90 239.68 o 10 2 1 10364.86 10052.27 364.47 o 11 2 1 7653.94 7332.97 411.90 o 12 2 1 3458.89 3461.12 328.63 o 13 2 1 2399.14 2642.41 410.82 o 14 2 1 1357.57 1430.20 374.03 o 15 2 1 744.61 655.72 335.56 o -15 3 1 70.56 -124.74 270.53 o -14 3 1 136.27 -44.56 258.16 o -13 3 1 351.81 487.46 227.31 o -12 3 1 816.86 774.23 228.11 o -11 3 1 1052.39 774.44 211.71 o -10 3 1 1106.95 1187.39 161.29 o -9 3 1 2961.02 2752.69 164.55 o -8 3 1 6619.43 6875.36 231.78 o -7 3 1 5458.58 4780.30 226.54 o -6 3 1 6117.22 6153.69 230.57 o -5 3 1 15041.32 14802.50 306.46 o -4 3 1 44989.93 46966.90 868.09 o -3 3 1 28217.15 28779.80 822.51 o -2 3 1 24297.56 25491.96 399.63 o -1 3 1 16961.53 16826.16 285.24 o 0 3 1 33619.01 35583.90 331.19 o 1 3 1 20843.48 19907.46 306.75 o 2 3 1 32368.27 34211.61 665.38 o 3 3 1 34606.04 33876.16 810.05 o 4 3 1 60184.77 63839.51 1559.54 o 5 3 1 52491.32 52734.43 1131.77 o 6 3 1 32210.99 33470.20 637.28 o 7 3 1 15973.92 15750.24 617.83 o 8 3 1 15793.39 14642.72 917.04 o 9 3 1 15525.44 14596.71 412.88 o 10 3 1 10800.61 10127.11 467.04 o 11 3 1 6667.71 5949.51 701.26 o 12 3 1 6872.39 6986.64 566.57 o 13 3 1 5061.34 4707.48 493.27 o 14 3 1 2597.83 2855.37 448.51 o 15 3 1 1618.51 1674.73 410.62 o -15 4 1 54.58 29.66 422.66 o -14 4 1 84.40 326.56 443.88 o -13 4 1 358.47 259.65 239.14 o -12 4 1 1101.52 956.58 234.47 o -11 4 1 1626.31 1843.43 274.51 o -10 4 1 1099.35 996.91 176.98 o -9 4 1 3338.82 3233.69 230.51 o -8 4 1 7258.79 6885.98 283.43 o -7 4 1 11523.00 11830.03 333.08 o -6 4 1 16076.96 14560.26 791.50 o -5 4 1 19504.87 19806.21 465.29 o -4 4 1 47592.88 49159.84 1625.67 o -3 4 1 57755.97 60245.36 1253.30 o -2 4 1 48745.13 50222.95 969.76 o -1 4 1 22679.72 22990.73 370.37 o 0 4 1 24285.03 25246.34 316.46 o 1 4 1 18289.77 17413.35 260.81 o 2 4 1 42008.63 43958.32 871.09 o 3 4 1 86043.64 90665.09 1842.02 o 4 4 1 58452.77 62569.95 1638.56 o 5 4 1 36757.28 37093.79 936.16 o 6 4 1 27492.98 26441.28 877.70 o 7 4 1 21725.57 21651.34 645.51 o 8 4 1 10885.63 9842.47 611.41 o 9 4 1 6332.71 5946.03 373.03 o 10 4 1 6696.09 6484.48 428.25 o 11 4 1 9721.54 9680.62 498.05 o 12 4 1 10633.32 10527.33 762.37 o 13 4 1 6236.24 6156.96 467.85 o 14 4 1 4058.56 3772.64 489.64 o 15 4 1 2826.09 2875.55 657.96 o -14 5 1 239.08 311.50 249.54 o -13 5 1 367.41 364.95 249.39 o -12 5 1 584.68 543.40 224.25 o -11 5 1 1702.04 1402.05 270.69 o -10 5 1 3373.54 3290.15 369.97 o -9 5 1 4644.18 4323.89 317.94 o -8 5 1 3303.65 3543.42 463.61 o -7 5 1 8997.38 8818.29 368.60 o -6 5 1 22393.95 22878.34 1279.58 o -5 5 1 22873.75 21240.24 1241.04 o -4 5 1 19476.82 19876.96 585.90 o -3 5 1 35981.01 35920.24 580.92 o -2 5 1 49122.97 51653.67 642.12 o -1 5 1 42776.16 42878.23 472.18 o 0 5 1 35493.14 36353.82 423.86 o 1 5 1 28636.38 28381.35 371.94 o 2 5 1 32044.81 32256.46 500.52 o 3 5 1 49567.39 52611.88 1293.28 o 4 5 1 39505.78 39829.34 1061.98 o 5 5 1 32273.51 31323.75 2131.01 o 6 5 1 31555.90 31208.79 1662.08 o 7 5 1 24769.04 24886.93 1097.79 o 8 5 1 14984.15 14707.05 377.79 o 9 5 1 10018.86 10026.36 451.12 o 10 5 1 10541.94 10970.98 494.10 o 11 5 1 11472.59 11408.26 528.17 o 12 5 1 8958.66 8463.47 585.85 o 13 5 1 5121.18 5259.59 569.47 o 14 5 1 3807.72 3794.02 782.04 o -14 6 1 375.58 126.21 317.76 o -13 6 1 441.45 553.33 325.54 o -12 6 1 541.80 412.65 297.91 o -11 6 1 1077.11 1221.82 365.86 o -10 6 1 2310.27 1953.03 397.18 o -9 6 1 3397.05 3483.75 450.79 o -8 6 1 4433.29 3978.63 298.02 o -7 6 1 7517.20 7334.04 356.09 o -6 6 1 10847.06 10232.17 614.60 o -5 6 1 12242.13 12351.19 488.50 o -4 6 1 10501.33 9458.03 573.63 o -3 6 1 16248.42 15961.29 889.90 o -2 6 1 25603.07 24740.69 483.42 o -1 6 1 25357.52 25994.22 402.74 o 0 6 1 28906.06 28551.41 413.35 o 1 6 1 28796.27 29321.74 416.91 o 2 6 1 26891.50 26623.87 507.32 o 3 6 1 12576.13 11935.83 406.32 o 4 6 1 21780.04 20626.28 731.80 o 5 6 1 25330.63 25864.69 760.71 o 6 6 1 24542.40 25477.96 788.56 o 7 6 1 14934.67 14907.80 446.29 o 8 6 1 16406.02 17056.43 760.83 o 9 6 1 14594.52 15068.48 752.18 o 10 6 1 10264.47 10458.64 679.78 o 11 6 1 6614.20 6325.77 588.60 o 12 6 1 5069.66 4659.58 552.06 o 13 6 1 3793.44 3502.28 525.15 o 14 6 1 2254.70 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