#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:37:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179069 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/31/4303130.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_4303130
loop_
_publ_author_name
'Alexander G. Tskhovrebov'
'Nadezhda A. Bokach'
'Matti Haukka'
'Vadim Yu. Kukushkin'
_publ_section_title
;
Different Routes for Amination of Platinum(II)-Bound Cyanoguanidine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8678
_journal_page_last               8688
_journal_paper_doi               10.1021/ic900263e
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C8 H22 N7 Pt, C F3 O3 S'
_chemical_formula_sum            'C9 H22 F3 N7 O3 Pt S'
_chemical_formula_weight         560.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.591(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.2813(3)
_cell_length_b                   14.7872(4)
_cell_length_c                   21.1274(3)
_cell_measurement_reflns_used    15193
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     3507.68(14)
_computing_cell_refinement       'EvalCCD (Duisenberg, 1998-2003)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg, 1998-2003)'
_computing_molecular_graphics    'Diamond v.3.1e (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla et al., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            76027
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    8.174
_exptl_absorpt_correction_T_max  0.6673
_exptl_absorpt_correction_T_min  0.2150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         8056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0317
_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/[σ²(Fo²)+(0.0117P)²+14.1015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0599
_reflns_number_gt                5944
_reflns_number_total             8056
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900263e_si_001_3.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4303130
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.593036(15) 0.127654(12) -0.031268(8) 0.01306(5) Uani 1 1 d . . .
S1 S 0.66905(15) 0.22648(11) 0.23535(7) 0.0322(4) Uani 1 1 d . . .
F1 F 0.5642(4) 0.3687(2) 0.18165(17) 0.0448(9) Uani 1 1 d . . .
F2 F 0.4612(4) 0.2985(3) 0.2460(2) 0.0597(12) Uani 1 1 d . . .
F3 F 0.6097(5) 0.3794(3) 0.28276(19) 0.0681(13) Uani 1 1 d . . .
O1 O 0.6187(5) 0.1724(3) 0.18296(19) 0.0461(13) Uani 1 1 d . . .
O2 O 0.6598(4) 0.1868(3) 0.29698(18) 0.0426(12) Uani 1 1 d . . .
O3 O 0.7836(4) 0.2661(4) 0.2261(2) 0.0643(16) Uani 1 1 d . . .
N1 N 0.4943(4) 0.1468(3) -0.1192(2) 0.0219(10) Uani 1 1 d . . .
N2 N 0.4627(4) 0.2067(3) 0.00424(19) 0.0193(10) Uani 1 1 d . . .
N3 N 0.6795(4) 0.1094(3) 0.05400(19) 0.0177(9) Uani 1 1 d . . .
H3N H 0.6447 0.1329 0.0851 0.026 Uiso 1 1 d . . .
N4 N 0.8253(4) 0.0590(3) 0.1299(2) 0.0260(11) Uani 1 1 d . . .
H4C H 0.7878 0.0855 0.1595 0.031 Uiso 1 1 calc R . .
H4D H 0.8920 0.0294 0.1404 0.031 Uiso 1 1 calc R . .
N5 N 0.8459(4) 0.0214(3) 0.02706(19) 0.0155(9) Uani 1 1 d . . .
N6 N 0.8940(4) -0.0254(3) -0.0696(2) 0.0196(10) Uani 1 1 d . . .
H6D H 0.8803 -0.0301 -0.1112 0.024 Uiso 1 1 calc R . .
H6E H 0.9581 -0.0502 -0.0497 0.024 Uiso 1 1 calc R . .
N7 N 0.7202(4) 0.0571(3) -0.0673(2) 0.0182(9) Uani 1 1 d . . .
H7N H 0.7310 0.0545 -0.1131 0.027 Uiso 1 1 d R . .
C1 C 0.4707(5) 0.0620(4) -0.1561(3) 0.0298(13) Uani 1 1 d . . .
H1A H 0.4113 0.0737 -0.1922 0.045 Uiso 1 1 calc R . .
H1B H 0.4405 0.0157 -0.1287 0.045 Uiso 1 1 calc R . .
H1C H 0.5447 0.0407 -0.1718 0.045 Uiso 1 1 calc R . .
C2 C 0.5527(6) 0.2117(4) -0.1601(3) 0.0308(14) Uani 1 1 d . . .
H2A H 0.5005 0.2226 -0.1992 0.046 Uiso 1 1 calc R . .
H2B H 0.6284 0.1863 -0.1709 0.046 Uiso 1 1 calc R . .
H2C H 0.5676 0.2688 -0.1373 0.046 Uiso 1 1 calc R . .
C3 C 0.3757(5) 0.1804(5) -0.1037(3) 0.0388(16) Uani 1 1 d . . .
H3A H 0.3332 0.2089 -0.1417 0.047 Uiso 1 1 calc R . .
H3B H 0.3271 0.1290 -0.0908 0.047 Uiso 1 1 calc R . .
C4 C 0.3915(6) 0.2458(5) -0.0523(3) 0.0402(16) Uani 1 1 d . . .
H4A H 0.3125 0.2648 -0.0403 0.048 Uiso 1 1 calc R . .
H4B H 0.4324 0.3000 -0.0670 0.048 Uiso 1 1 calc R . .
C5 C 0.3893(5) 0.1554(4) 0.0461(3) 0.0368(15) Uani 1 1 d . . .
H5A H 0.3276 0.1950 0.0604 0.055 Uiso 1 1 calc R . .
H5B H 0.4400 0.1330 0.0831 0.055 Uiso 1 1 calc R . .
H5C H 0.3518 0.1041 0.0225 0.055 Uiso 1 1 calc R . .
C6 C 0.5132(6) 0.2860(4) 0.0412(3) 0.0373(16) Uani 1 1 d . . .
H6A H 0.4481 0.3225 0.0553 0.056 Uiso 1 1 calc R . .
H6B H 0.5601 0.3229 0.0143 0.056 Uiso 1 1 calc R . .
H6C H 0.5644 0.2648 0.0784 0.056 Uiso 1 1 calc R . .
C7 C 0.7803(5) 0.0640(3) 0.0678(2) 0.0176(11) Uani 1 1 d . . .
C8 C 0.8152(4) 0.0209(3) -0.0357(2) 0.0170(11) Uani 1 1 d . . .
C9 C 0.5704(6) 0.3233(4) 0.2363(3) 0.0342(15) Uani 1 1 d . . .
Pt1B Pt 0.103532(16) 0.368334(12) 0.010523(8) 0.01337(5) Uani 1 1 d . A .
S1B S 0.18709(13) 0.01063(10) 0.24292(6) 0.0267(3) Uani 1 1 d . . .
F1B F 0.3012(3) 0.1308(2) 0.18156(15) 0.0363(8) Uani 1 1 d . . .
F2B F 0.2487(3) 0.1781(2) 0.27146(17) 0.0454(10) Uani 1 1 d . . .
F3B F 0.3962(3) 0.0861(2) 0.26958(15) 0.0353(8) Uani 1 1 d . . .
O1B O 0.2440(4) -0.0566(3) 0.20682(18) 0.0310(9) Uani 1 1 d . . .
O2B O 0.1878(4) -0.0097(3) 0.30984(18) 0.0361(10) Uani 1 1 d . . .
O3B O 0.0769(4) 0.0456(3) 0.21213(19) 0.0385(11) Uani 1 1 d . . .
N1B N -0.0302(4) 0.2877(3) -0.0348(2) 0.0188(9) Uani 1 1 d . A .
N2B N 0.0259(4) 0.3373(3) 0.0937(2) 0.0199(9) Uani 1 1 d . . .
N3B N 0.2318(4) 0.4431(3) 0.0551(2) 0.0181(9) Uani 1 1 d . . .
H3M H 0.2403 0.4536 0.1003 0.027 Uiso 1 1 d R A .
N4B N 0.4058(4) 0.5277(3) 0.0694(2) 0.0196(9) Uani 1 1 d . . .
H4B1 H 0.3996 0.5302 0.1106 0.024 Uiso 1 1 calc R A .
H4B2 H 0.4660 0.5542 0.0534 0.024 Uiso 1 1 calc R . .
N5B N 0.3411(4) 0.4857(3) -0.03190(19) 0.0179(9) Uani 1 1 d . . .
N6B N 0.3014(4) 0.4566(3) -0.1371(2) 0.0275(11) Uani 1 1 d . . .
H6B1 H 0.2594 0.4315 -0.1697 0.033 Uiso 1 1 calc R A .
H6B2 H 0.3650 0.4888 -0.1431 0.033 Uiso 1 1 calc R . .
N7B N 0.1717(4) 0.3969(3) -0.06979(19) 0.0172(9) Uani 1 1 d . . .
H7M H 0.1371 0.3768 -0.1110 0.026 Uiso 1 1 d R A .
C1B C -0.1104(6) 0.3385(4) -0.0809(3) 0.0394(16) Uani 1 1 d . . .
H1B1 H -0.0652 0.3620 -0.1147 0.059 Uiso 1 1 calc R . .
H1B2 H -0.1457 0.3890 -0.0593 0.059 Uiso 1 1 calc R . .
H1B3 H -0.1737 0.2984 -0.0994 0.059 Uiso 1 1 calc R . .
C2B C 0.0151(6) 0.2093(4) -0.0683(3) 0.0394(16) Uani 1 1 d . . .
H2B1 H -0.0520 0.1724 -0.0864 0.059 Uiso 1 1 calc R . .
H2B2 H 0.0667 0.1728 -0.0383 0.059 Uiso 1 1 calc R . .
H2B3 H 0.0607 0.2306 -0.1026 0.059 Uiso 1 1 calc R . .
C3B C -0.0979(5) 0.2508(4) 0.0163(2) 0.063(3) Uani 1 1 d . . .
H3B1 H -0.1810 0.2396 -0.0017 0.076 Uiso 0.690(10) 1 calc PR A 1
H3B2 H -0.0629 0.1917 0.0300 0.076 Uiso 0.690(10) 1 calc PR A 1
H3B3 H -0.1767 0.2809 0.0123 0.076 Uiso 0.310(10) 1 d PR . .
H3B4 H -0.1125 0.1860 0.0066 0.076 Uiso 0.310(10) 1 d PR . .
C4B C -0.1000(5) 0.3065(4) 0.0701(2) 0.0242(18) Uani 0.690(10) 1 d PR A 1
H4B3 H -0.1349 0.2729 0.1043 0.029 Uiso 0.690(10) 1 calc PR A 1
H4B4 H -0.1507 0.3601 0.0592 0.029 Uiso 0.690(10) 1 calc PR A 1
C4C C -0.0550(5) 0.2561(4) 0.0774(2) 0.0242(18) Uani 0.310(10) 1 d PR A 2
H4C1 H -0.0098 0.2002 0.0891 0.029 Uiso 0.310(10) 1 calc PR A 2
H4C2 H -0.1228 0.2589 0.1038 0.029 Uiso 0.310(10) 1 calc PR A 2
C5B C 0.0001(6) 0.4165(4) 0.1318(3) 0.0389(17) Uani 1 1 d . A .
H5B1 H -0.0474 0.3979 0.1660 0.058 Uiso 1 1 calc R . .
H5B2 H -0.0445 0.4611 0.1047 0.058 Uiso 1 1 calc R . .
H5B3 H 0.0750 0.4434 0.1503 0.058 Uiso 1 1 calc R . .
C6B C 0.0999(7) 0.2751(5) 0.1353(3) 0.052(2) Uani 1 1 d . A .
H6B3 H 0.1173 0.2208 0.1114 0.079 Uiso 0.690(10) 1 calc PR . .
H6B4 H 0.0569 0.2581 0.1717 0.079 Uiso 0.690(10) 1 calc PR . .
H6B5 H 0.1747 0.3052 0.1507 0.079 Uiso 0.690(10) 1 calc PR . .
H6B6 H 0.1153 0.3019 0.1778 0.079 Uiso 0.310(10) 1 calc PR . .
H6B7 H 0.1757 0.2646 0.1175 0.079 Uiso 0.310(10) 1 calc PR . .
H6B8 H 0.0579 0.2175 0.1385 0.079 Uiso 0.310(10) 1 calc PR . .
C7B C 0.3213(5) 0.4823(3) 0.0300(2) 0.0177(11) Uani 1 1 d . A .
C8B C 0.2681(5) 0.4458(3) -0.0775(2) 0.0170(11) Uani 1 1 d . A .
C9B C 0.2884(5) 0.1060(4) 0.2413(3) 0.0264(13) Uani 1 1 d . . .
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'
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'
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
_geom_angle_publ_flag
N3 Pt1 N7 88.09(17) . . yes
N3 Pt1 N2 92.96(16) . . ?
N7 Pt1 N2 177.33(17) . . ?
N3 Pt1 N1 177.30(16) . . ?
N7 Pt1 N1 94.19(16) . . ?
N2 Pt1 N1 84.83(16) . . yes
O1 S1 O2 114.3(3) . . ?
O1 S1 O3 114.3(3) . . ?
O2 S1 O3 115.5(3) . . ?
O1 S1 C9 104.6(3) . . ?
O2 S1 C9 102.3(3) . . ?
O3 S1 C9 103.8(3) . . ?
C1 N1 C2 107.7(4) . . ?
C1 N1 C3 106.1(4) . . ?
C2 N1 C3 111.7(5) . . ?
C1 N1 Pt1 113.9(3) . . ?
C2 N1 Pt1 112.1(3) . . ?
C3 N1 Pt1 105.2(3) . . ?
C5 N2 C4 112.9(5) . . ?
C5 N2 C6 107.3(5) . . ?
C4 N2 C6 105.3(4) . . ?
C5 N2 Pt1 112.6(3) . . ?
C4 N2 Pt1 105.9(3) . . ?
C6 N2 Pt1 112.6(3) . . ?
C7 N3 Pt1 127.1(3) . . ?
C7 N3 H3N 118.5 . . ?
Pt1 N3 H3N 114.3 . . ?
C7 N4 H4C 120.0 . . ?
C7 N4 H4D 120.0 . . ?
H4C N4 H4D 120.0 . . ?
C8 N5 C7 122.1(4) . . ?
C8 N6 H6D 120.0 . . ?
C8 N6 H6E 120.0 . . ?
H6D N6 H6E 120.0 . . ?
C8 N7 Pt1 127.0(4) . . ?
C8 N7 H7N 107.9 . . ?
Pt1 N7 H7N 124.0 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 109.8(5) . . ?
C4 C3 H3A 109.7 . . ?
N1 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
N1 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C3 C4 N2 111.0(5) . . ?
C3 C4 H4A 109.4 . . ?
N2 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
N2 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 N5 127.5(5) . . ?
N3 C7 N4 118.0(5) . . ?
N5 C7 N4 114.5(4) . . ?
N7 C8 N5 128.2(5) . . ?
N7 C8 N6 118.2(5) . . ?
N5 C8 N6 113.7(4) . . ?
F2 C9 F3 108.0(5) . . ?
F2 C9 F1 107.6(5) . . ?
F3 C9 F1 108.2(5) . . ?
F2 C9 S1 111.4(4) . . ?
F3 C9 S1 109.9(5) . . ?
F1 C9 S1 111.6(4) . . ?
N7B Pt1B N3B 87.82(17) . . yes
N7B Pt1B N1B 93.01(16) . . ?
N3B Pt1B N1B 178.74(16) . . ?
N7B Pt1B N2B 178.06(17) . . ?
N3B Pt1B N2B 93.95(17) . . ?
N1B Pt1B N2B 85.22(16) . . yes
O3B S1B O1B 114.7(3) . . ?
O3B S1B O2B 116.0(2) . . ?
O1B S1B O2B 114.5(2) . . ?
O3B S1B C9B 103.3(3) . . ?
O1B S1B C9B 102.2(2) . . ?
O2B S1B C9B 103.7(3) . . ?
C1B N1B C2B 107.7(5) . . ?
C1B N1B C3B 110.0(5) . . ?
C2B N1B C3B 106.7(4) . . ?
C1B N1B Pt1B 112.5(3) . . ?
C2B N1B Pt1B 113.7(3) . . ?
C3B N1B Pt1B 106.1(3) . . ?
C5B N2B C6B 107.5(5) . . ?
C5B N2B C4C 127.2(5) . . ?
C6B N2B C4C 86.3(5) . . ?
C5B N2B C4B 100.9(5) . . ?
C6B N2B C4B 117.6(5) . . ?
C5B N2B Pt1B 114.1(3) . . ?
C6B N2B Pt1B 112.3(4) . . ?
C4C N2B Pt1B 105.9(3) . . ?
C4B N2B Pt1B 104.1(3) . . ?
C7B N3B Pt1B 127.2(4) . . ?
C7B N3B H3M 108.7 . . ?
Pt1B N3B H3M 124.0 . . ?
C7B N4B H4B1 120.0 . . ?
C7B N4B H4B2 120.0 . . ?
H4B1 N4B H4B2 120.0 . . ?
C8B N5B C7B 122.1(4) . . ?
C8B N6B H6B1 120.0 . . ?
C8B N6B H6B2 120.0 . . ?
H6B1 N6B H6B2 120.0 . . ?
C8B N7B Pt1B 127.8(3) . . ?
C8B N7B H7M 108.8 . . ?
Pt1B N7B H7M 123.4 . . ?
N1B C1B H1B1 109.5 . . ?
N1B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
N1B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
N1B C2B H2B1 109.5 . . ?
N1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
N1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
C4C C3B N1B 121.1(3) . . ?
C4B C3B N1B 115.0(3) . . ?
C4C C3B H3B1 128.3 . . ?
C4B C3B H3B1 108.5 . . ?
N1B C3B H3B1 108.5 . . ?
C4C C3B H3B2 70.9 . . ?
C4B C3B H3B2 108.5 . . ?
N1B C3B H3B2 108.5 . . ?
H3B1 C3B H3B2 107.5 . . ?
C4C C3B H3B3 107.1 . . ?
C4B C3B H3B3 73.7 . . ?
N1B C3B H3B3 107.1 . . ?
H3B2 C3B H3B3 138.7 . . ?
C4C C3B H3B4 107.1 . . ?
C4B C3B H3B4 135.9 . . ?
N1B C3B H3B4 107.0 . . ?
H3B1 C3B H3B4 68.2 . . ?
H3B3 C3B H3B4 106.8 . . ?
C3B C4B N2B 110.5(3) . . ?
N2B C4B H3B3 142.9 . . ?
C3B C4B H4B3 109.6 . . ?
N2B C4B H4B3 109.6 . . ?
H3B3 C4B H4B3 103.5 . . ?
C3B C4B H4B4 109.6 . . ?
N2B C4B H4B4 109.6 . . ?
H3B3 C4B H4B4 74.6 . . ?
H4B3 C4B H4B4 108.1 . . ?
C3B C4C N2B 114.6(3) . . ?
C3B C4C H4C1 108.6 . . ?
N2B C4C H4C1 108.6 . . ?
C3B C4C H4C2 108.6 . . ?
N2B C4C H4C2 108.6 . . ?
H4C1 C4C H4C2 107.6 . . ?
N2B C5B H5B1 109.5 . . ?
N2B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
N2B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
N2B C6B H6B3 109.5 . . ?
N2B C6B H6B4 109.5 . . ?
H6B3 C6B H6B4 109.5 . . ?
N2B C6B H6B5 109.5 . . ?
H6B3 C6B H6B5 109.5 . . ?
H6B4 C6B H6B5 109.5 . . ?
N2B C6B H6B6 109.5 . . ?
H6B3 C6B H6B6 141.1 . . ?
H6B4 C6B H6B6 56.3 . . ?
H6B5 C6B H6B6 56.3 . . ?
N2B C6B H6B7 109.5 . . ?
H6B3 C6B H6B7 56.3 . . ?
H6B4 C6B H6B7 141.1 . . ?
H6B5 C6B H6B7 56.3 . . ?
H6B6 C6B H6B7 109.5 . . ?
N2B C6B H6B8 109.5 . . ?
H6B3 C6B H6B8 56.3 . . ?
H6B4 C6B H6B8 56.3 . . ?
H6B5 C6B H6B8 141.1 . . ?
H6B6 C6B H6B8 109.5 . . ?
H6B7 C6B H6B8 109.5 . . ?
N3B C7B N5B 127.7(5) . . ?
N3B C7B N4B 118.9(5) . . ?
N5B C7B N4B 113.4(4) . . ?
N7B C8B N5B 127.1(4) . . ?
N7B C8B N6B 118.7(5) . . ?
N5B C8B N6B 114.1(5) . . ?
F3B C9B F1B 107.8(5) . . ?
F3B C9B F2B 107.1(4) . . ?
F1B C9B F2B 107.6(4) . . ?
F3B C9B S1B 111.6(4) . . ?
F1B C9B S1B 110.9(4) . . ?
F2B C9B S1B 111.6(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N3 1.982(4) . yes
Pt1 N7 1.984(4) . yes
Pt1 N2 2.075(4) . yes
Pt1 N1 2.089(4) . yes
S1 O1 1.437(4) . ?
S1 O2 1.441(4) . ?
S1 O3 1.450(5) . ?
S1 C9 1.815(6) . ?
F1 C9 1.332(7) . ?
F2 C9 1.319(7) . ?
F3 C9 1.327(7) . ?
N1 C1 1.488(7) . ?
N1 C2 1.488(7) . ?
N1 C3 1.493(7) . ?
N2 C5 1.479(7) . ?
N2 C4 1.491(7) . ?
N2 C6 1.491(7) . ?
N3 C7 1.328(6) . ?
N3 H3N 0.8698 . ?
N4 C7 1.362(6) . ?
N4 H4C 0.8800 . ?
N4 H4D 0.8800 . ?
N5 C8 1.337(6) . ?
N5 C7 1.344(6) . ?
N6 C8 1.377(6) . ?
N6 H6D 0.8800 . ?
N6 H6E 0.8800 . ?
N7 C8 1.320(6) . ?
N7 H7N 0.9887 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.451(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
Pt1B N7B 1.976(4) . yes
Pt1B N3B 1.984(4) . yes
Pt1B N1B 2.082(4) . yes
Pt1B N2B 2.089(4) . yes
S1B O3B 1.441(4) . ?
S1B O1B 1.442(4) . ?
S1B O2B 1.445(4) . ?
S1B C9B 1.817(6) . ?
F1B C9B 1.336(6) . ?
F2B C9B 1.342(6) . ?
F3B C9B 1.335(6) . ?
N1B C1B 1.470(7) . ?
N1B C2B 1.476(7) . ?
N1B C3B 1.486(6) . ?
N2B C5B 1.466(7) . ?
N2B C6B 1.474(7) . ?
N2B C4C 1.527(6) . ?
N2B C4B 1.528(6) . ?
N3B C7B 1.319(6) . ?
N3B H3M 0.9636 . ?
N4B C7B 1.378(6) . ?
N4B H4B1 0.8800 . ?
N4B H4B2 0.8800 . ?
N5B C8B 1.341(6) . ?
N5B C7B 1.350(6) . ?
N6B C8B 1.358(6) . ?
N6B H6B1 0.8800 . ?
N6B H6B2 0.8800 . ?
N7B C8B 1.330(6) . ?
N7B H7M 0.9650 . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
C3B C4C 1.3373 . ?
C3B C4B 1.4071 . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C3B H3B3 0.9900 . ?
C3B H3B4 0.9900 . ?
C4B H3B3 1.4764 . ?
C4B H4B3 0.9900 . ?
C4B H4B4 0.9900 . ?
C4C H4C1 0.9900 . ?
C4C H4C2 0.9900 . ?
C5B H5B1 0.9800 . ?
C5B H5B2 0.9800 . ?
C5B H5B3 0.9800 . ?
C6B H6B3 0.9800 . ?
C6B H6B4 0.9800 . ?
C6B H6B5 0.9800 . ?
C6B H6B6 0.9800 . ?
C6B H6B7 0.9800 . ?
C6B H6B8 0.9800 . ?
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
_geom_hbond_publ_flag
N3 H3N O1 0.87 2.20 3.021(6) 158.2 . yes
N4 H4C O1 0.88 2.39 3.164(6) 146.6 . yes
N4 H4D O3B 0.88 2.47 3.186(6) 139.3 1_655 yes
N6 H6D O3B 0.88 2.24 3.075(6) 157.5 3_655 yes
N6 H6E N5 0.88 2.26 2.984(6) 139.9 3_755 yes
N7 H7N O1B 0.99 2.03 3.014(6) 176.7 3_655 yes
N3B H3M O2B 0.96 2.06 2.991(6) 161.3 2 yes
N4B H4B1 O2B 0.88 2.11 2.908(6) 149.6 2 yes
N4B H4B2 N5B 0.88 2.34 3.043(6) 136.8 3_665 yes
N6B H6B1 O2 0.88 2.16 2.926(6) 145.2 4_565 yes
N6B H6B2 F1 0.88 2.42 3.183(6) 145.0 3_665 yes
N7B H7M O2 0.96 2.20 3.066(6) 149.1 4_565 yes
