#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/25/4312511.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_4312511
loop_
_publ_author_name
'Nadezhda A. Bokach'
'Tatyana B. Pakhomova'
'Vadim Yu. Kukushkin'
'Matti Haukka'
'Armando J. L. Pombeiro'
_publ_section_title
;
 Hydrolytic Metal-Mediated Coupling of Dialkylcyanamides at a Pt(IV)
 Center Giving a New Family of Diimino Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7560
_journal_page_last               7568
_journal_paper_doi               10.1021/ic034800x
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C17 H31 Cl4 N6.5 O4.5 Pt'
_chemical_formula_weight         735.37
_chemical_name_common            '[PtCl4{NHC(NC4H8O)OC(NC4H8O)NH}2].solv'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.184(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7603(14)
_cell_length_b                   16.9136(11)
_cell_length_c                   15.4971(9)
_cell_measurement_temperature    100(2)
_cell_volume                     2551.5(4)
_computing_cell_refinement       'EvalCCD (Duisenberg, 1998-2003)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg, 1998-2003)'
_computing_molecular_graphics    'XP in SHELXTL v.6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally 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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24004
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    5.957
_exptl_absorpt_correction_T_max  0.5230
_exptl_absorpt_correction_T_min  0.3704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.06 (Sheldrick, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1442
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.881
_refine_diff_density_min         -1.715
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4491
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0391
_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)+(0.0401P)²+26.7923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                3755
_reflns_number_total             4491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034800xsi20030710_115442_5.cif
_cod_data_source_block           14
_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 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C17 H31 Cl4 N6.50 O4.50 Pt'
_cod_database_code               4312511
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 0.07691(3) 0.232328(18) 0.287563(18) 0.02798(11) Uani 1 1 d . . .
Cl4 Cl 0.2607(2) 0.31203(14) 0.33007(16) 0.0498(5) Uani 1 1 d . . .
Cl2 Cl -0.0718(2) 0.32061(13) 0.34399(13) 0.0417(5) Uani 1 1 d . . .
Cl1 Cl 0.0968(2) 0.16642(13) 0.41747(12) 0.0405(5) Uani 1 1 d . . .
Cl3 Cl -0.1050(2) 0.15167(14) 0.23891(16) 0.0493(5) Uani 1 1 d . . .
O3 O 0.6016(6) 0.0359(4) 0.0953(4) 0.0473(15) Uani 1 1 d . . .
O2 O 0.0469(7) 0.3792(4) -0.1227(4) 0.0542(17) Uani 1 1 d . . .
N2 N 0.2031(7) 0.1560(4) 0.2332(4) 0.0332(15) Uani 1 1 d . . .
H2 H 0.2058 0.1043 0.2605 0.050 Uiso 1 1 d . . .
O1 O 0.2623(6) 0.2424(3) 0.1263(4) 0.0404(14) Uani 1 1 d . . .
N1 N 0.0573(7) 0.2876(4) 0.1740(4) 0.0384(16) Uani 1 1 d . . .
H1 H -0.0180 0.3104 0.1563 0.058 Uiso 1 1 d . . .
N4 N 0.3800(7) 0.1295(4) 0.1441(4) 0.0384(17) Uani 1 1 d . . .
N3 N 0.1381(9) 0.3273(5) 0.0441(5) 0.053(2) Uani 1 1 d . . .
C2 C 0.2784(8) 0.1722(5) 0.1709(5) 0.0336(18) Uani 1 1 d . . .
C12 C 0.4149(9) 0.0534(5) 0.1865(6) 0.040(2) Uani 1 1 d . . .
H12A H 0.3585 0.0107 0.1582 0.048 Uiso 1 1 calc R . .
H12B H 0.3941 0.0558 0.2481 0.048 Uiso 1 1 calc R . .
C11 C 0.5632(10) 0.0356(5) 0.1806(6) 0.045(2) Uani 1 1 d . . .
H11A H 0.6187 0.0752 0.2146 0.054 Uiso 1 1 calc R . .
H11B H 0.5837 -0.0170 0.2065 0.054 Uiso 1 1 calc R . .
C9 C 0.5767(10) 0.1122(6) 0.0584(6) 0.047(2) Uani 1 1 d . . .
H9A H 0.6049 0.1121 -0.0017 0.057 Uiso 1 1 calc R . .
H9B H 0.6340 0.1516 0.0917 0.057 Uiso 1 1 calc R . .
C8 C 0.4312(9) 0.1362(6) 0.0576(6) 0.048(2) Uani 1 1 d . . .
H8A H 0.4216 0.1916 0.0373 0.058 Uiso 1 1 calc R . .
H8B H 0.3752 0.1023 0.0166 0.058 Uiso 1 1 calc R . .
C1 C 0.1450(8) 0.2863(5) 0.1158(5) 0.0331(18) Uani 1 1 d . . .
C7 C 0.2229(10) 0.3182(6) -0.0283(6) 0.051(3) Uani 1 1 d . . .
H7A H 0.2804 0.2702 -0.0201 0.061 Uiso 1 1 calc R . .
H7B H 0.2846 0.3645 -0.0314 0.061 Uiso 1 1 calc R . .
C6 C 0.1324(13) 0.3115(7) -0.1109(6) 0.070(3) Uani 1 1 d . . .
H6A H 0.1902 0.3063 -0.1605 0.084 Uiso 1 1 calc R . .
H6B H 0.0746 0.2636 -0.1089 0.084 Uiso 1 1 calc R . .
C4 C -0.0426(10) 0.3808(7) -0.0554(8) 0.068(3) Uani 1 1 d . . .
H4A H -0.0963 0.3311 -0.0560 0.081 Uiso 1 1 calc R . .
H4B H -0.1079 0.4253 -0.0648 0.081 Uiso 1 1 calc R . .
C3 C 0.0333(15) 0.3899(8) 0.0286(7) 0.090(5) Uani 1 1 d . . .
H3A H -0.0316 0.3879 0.0747 0.108 Uiso 1 1 calc R . .
H3B H 0.0789 0.4422 0.0314 0.108 Uiso 1 1 calc R . .
N99 N -0.2120(11) 0.0129(6) 0.6707(8) 0.089(4) Uani 1 1 d . . .
C99 C -0.1087(10) 0.0412(6) 0.6611(7) 0.052(2) Uani 1 1 d . A .
N98 N 0.0094(8) 0.0706(5) 0.6496(8) 0.073(3) Uani 1 1 d . . .
O95 O 0.2768(6) 0.1219(4) 0.6486(5) 0.0534(17) Uani 1 1 d . . .
C97A C 0.109(3) 0.0262(16) 0.596(2) 0.073(2) Uiso 0.50(2) 1 d P A 1
H97A H 0.0866 -0.0308 0.5913 0.087 Uiso 0.50(2) 1 calc PR A 1
H97B H 0.1107 0.0489 0.5367 0.087 Uiso 0.50(2) 1 calc PR A 1
C96A C 0.241(3) 0.0406(16) 0.649(2) 0.073(2) Uiso 0.50(2) 1 d P A 1
H96A H 0.2308 0.0231 0.7088 0.087 Uiso 0.50(2) 1 calc PR A 1
H96B H 0.3147 0.0091 0.6251 0.087 Uiso 0.50(2) 1 calc PR A 1
C96B C 0.233(3) 0.0528(16) 0.602(2) 0.073(2) Uiso 0.50(2) 1 d P A 2
H96C H 0.1982 0.0675 0.5427 0.087 Uiso 0.50(2) 1 calc PR A 2
H96D H 0.3113 0.0164 0.5983 0.087 Uiso 0.50(2) 1 calc PR A 2
C97B C 0.129(3) 0.0150(16) 0.643(2) 0.073(2) Uiso 0.50(2) 1 d P A 2
H97C H 0.1644 -0.0018 0.7020 0.087 Uiso 0.50(2) 1 calc PR A 2
H97D H 0.0990 -0.0328 0.6102 0.087 Uiso 0.50(2) 1 calc PR A 2
C94 C 0.1741(11) 0.1720(8) 0.6733(14) 0.077(7) Uani 0.71(2) 1 d P A .
H94A H 0.1988 0.2264 0.6566 0.093 Uiso 0.71(2) 1 calc PR B 3
H94B H 0.1763 0.1709 0.7372 0.093 Uiso 0.71(2) 1 calc PR B 3
C93A C 0.028(4) 0.158(3) 0.639(3) 0.073(2) Uiso 0.29(2) 1 d P A 3
H93A H -0.0368 0.1876 0.6728 0.087 Uiso 0.29(2) 1 calc PR B 3
H93B H 0.0142 0.1732 0.5774 0.087 Uiso 0.29(2) 1 calc PR B 3
C93B C 0.0635(14) 0.1441(8) 0.6970(9) 0.073(2) Uiso 1 1 d . A 4
H93C H -0.0077 0.1858 0.6901 0.087 Uiso 1 1 calc R A 4
H93D H 0.0767 0.1316 0.7594 0.087 Uiso 1 1 calc R A 4
O89 O 0.0937(11) 0.1313(9) -0.0029(7) 0.0501(19) Uani 0.50 1 d PD . .
N89 N 0.0297(14) 0.0189(11) 0.0058(11) 0.0501(19) Uani 0.50 1 d P . .
C88 C -0.0486(19) 0.0348(13) 0.0668(12) 0.0501(19) Uani 0.50 1 d P . .
H88A H 0.0230 0.0265 0.1145 0.060 Uiso 0.50 1 calc PR . .
H88B H -0.1403 0.0279 0.0892 0.060 Uiso 0.50 1 calc PR . .
C86 C 0.1130(19) -0.0085(14) -0.0408(12) 0.0501(19) Uani 0.50 1 d P . .
H86A H 0.1873 -0.0194 0.0046 0.060 Uiso 0.50 1 calc PR . .
H86B H 0.1244 -0.0435 -0.0910 0.060 Uiso 0.50 1 calc PR . .
C89 C -0.0347(15) 0.1174(13) 0.0246(11) 0.0501(19) Uani 0.50 1 d PD . .
H89A H -0.1033 0.1220 -0.0255 0.060 Uiso 0.50 1 calc PR . .
H89B H -0.0558 0.1586 0.0670 0.060 Uiso 0.50 1 calc PR . .
C87 C 0.1117(18) 0.0782(12) -0.0673(11) 0.0501(19) Uani 0.50 1 d PD . .
H87A H 0.1997 0.0903 -0.0925 0.060 Uiso 0.50 1 calc PR . .
H87B H 0.0373 0.0860 -0.1134 0.060 Uiso 0.50 1 calc PR . .
H89 H 0.0150 -0.0381 0.0360 0.050 Uiso 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'
Cl Cl 0.1484 0.1585 '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
N1 Pt1 N2 87.3(3) . . ?
N1 Pt1 Cl1 178.8(2) . . ?
N2 Pt1 Cl1 92.32(19) . . ?
N1 Pt1 Cl2 90.5(2) . . ?
N2 Pt1 Cl2 177.6(2) . . ?
Cl1 Pt1 Cl2 89.84(7) . . ?
N1 Pt1 Cl4 90.0(2) . . ?
N2 Pt1 Cl4 90.4(2) . . ?
Cl1 Pt1 Cl4 91.09(8) . . ?
Cl2 Pt1 Cl4 90.65(9) . . ?
N1 Pt1 Cl3 88.1(2) . . ?
N2 Pt1 Cl3 87.9(2) . . ?
Cl1 Pt1 Cl3 90.76(9) . . ?
Cl2 Pt1 Cl3 90.91(8) . . ?
Cl4 Pt1 Cl3 177.58(9) . . ?
C11 O3 C9 109.5(6) . . ?
C4 O2 C6 108.1(7) . . ?
C2 N2 Pt1 125.4(6) . . ?
C2 N2 H2 121.3 . . ?
Pt1 N2 H2 113.2 . . ?
C1 O1 C2 126.3(6) . . ?
C1 N1 Pt1 125.8(6) . . ?
C1 N1 H1 112.6 . . ?
Pt1 N1 H1 121.2 . . ?
C2 N4 C8 124.1(7) . . ?
C2 N4 C12 119.5(7) . . ?
C8 N4 C12 113.0(7) . . ?
C1 N3 C7 127.2(7) . . ?
C1 N3 C3 120.6(7) . . ?
C7 N3 C3 112.2(7) . . ?
N2 C2 N4 127.3(8) . . ?
N2 C2 O1 120.7(7) . . ?
N4 C2 O1 112.0(6) . . ?
N4 C12 C11 110.1(7) . . ?
N4 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
N4 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
O3 C11 C12 112.7(7) . . ?
O3 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
O3 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
O3 C9 C8 112.9(8) . . ?
O3 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
O3 C9 H9B 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N4 C8 C9 111.3(7) . . ?
N4 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N4 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N1 C1 N3 126.2(7) . . ?
N1 C1 O1 121.5(7) . . ?
N3 C1 O1 112.3(7) . . ?
N3 C7 C6 109.4(8) . . ?
N3 C7 H7A 109.8 . . ?
C6 C7 H7A 109.8 . . ?
N3 C7 H7B 109.8 . . ?
C6 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
O2 C6 C7 110.6(9) . . ?
O2 C6 H6A 109.5 . . ?
C7 C6 H6A 109.5 . . ?
O2 C6 H6B 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
O2 C4 C3 111.1(9) . . ?
O2 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
O2 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C4 C3 N3 111.7(10) . . ?
C4 C3 H3A 109.3 . . ?
N3 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
N3 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
N99 C99 N98 177.9(11) . . ?
C99 N98 C93A 121.1(18) . . ?
C99 N98 C97B 118.5(13) . . ?
C93A N98 C97B 120(2) . . ?
C99 N98 C93B 122.4(9) . . ?
C93A N98 C93B 37.4(17) . . ?
C97B N98 C93B 107.3(14) . . ?
C99 N98 C97A 120.1(13) . . ?
C93A N98 C97A 110(2) . . ?
C97B N98 C97A 29.6(12) . . ?
C93B N98 C97A 117.1(12) . . ?
C94 O95 C96A 114.0(14) . . ?
C94 O95 C96B 116.3(13) . . ?
C96A O95 C96B 30.4(13) . . ?
C96A C97A N98 100(2) . . ?
C96A C97A H97A 111.8 . . ?
N98 C97A H97A 111.8 . . ?
C96A C97A H97B 111.8 . . ?
N98 C97A H97B 111.8 . . ?
H97A C97A H97B 109.5 . . ?
O95 C96A C97A 111(2) . . ?
O95 C96A H96A 109.4 . . ?
C97A C96A H96A 109.4 . . ?
O95 C96A H96B 109.4 . . ?
C97A C96A H96B 109.4 . . ?
H96A C96A H96B 108.0 . . ?
C97B C96B O95 111(3) . . ?
C97B C96B H96C 109.5 . . ?
O95 C96B H96C 109.5 . . ?
C97B C96B H96D 109.5 . . ?
O95 C96B H96D 109.5 . . ?
H96C C96B H96D 108.1 . . ?
C96B C97B N98 110(2) . . ?
C96B C97B H97C 109.8 . . ?
N98 C97B H97C 109.8 . . ?
C96B C97B H97D 109.8 . . ?
N98 C97B H97D 109.8 . . ?
H97C C97B H97D 108.2 . . ?
C93B C94 O95 120.3(13) . . ?
C93B C94 C93A 39.7(17) . . ?
O95 C94 C93A 119(2) . . ?
C93B C94 H94A 131.0 . . ?
O95 C94 H94A 107.5 . . ?
C93A C94 H94A 107.5 . . ?
C93B C94 H94B 69.9 . . ?
O95 C94 H94B 107.5 . . ?
C93A C94 H94B 107.5 . . ?
H94A C94 H94B 107.0 . . ?
N98 C93A C94 104(3) . . ?
N98 C93A H93A 111.0 . . ?
C94 C93A H93A 111.0 . . ?
N98 C93A H93B 111.0 . . ?
C94 C93A H93B 111.0 . . ?
H93A C93A H93B 109.0 . . ?
C94 C93B N98 116.2(12) . . ?
C94 C93B H93C 108.2 . . ?
N98 C93B H93C 108.2 . . ?
C94 C93B H93D 108.2 . . ?
N98 C93B H93D 108.2 . . ?
H93C C93B H93D 107.4 . . ?
C87 O89 C89 106.5(15) . . ?
C88 N89 C86 111.4(13) 3 3 ?
C88 N89 H89 78.9 3 . ?
C86 N89 H89 66.1 3 . ?
N89 C88 C89 102.4(15) 3 . ?
N89 C88 C87 58.0(11) 3 3 ?
C89 C88 C87 153.4(15) . 3 ?
N89 C88 H88A 111.3 3 . ?
C89 C88 H88A 111.3 . . ?
C87 C88 H88A 93.6 3 . ?
N89 C88 H88B 111.3 3 . ?
C89 C88 H88B 111.3 . . ?
C87 C88 H88B 66.5 3 . ?
H88A C88 H88B 109.2 . . ?
N89 C88 H89 32.4 3 . ?
C89 C88 H89 124.3 . . ?
C87 C88 H89 48.9 3 . ?
H88A C88 H89 80.3 . . ?
H88B C88 H89 115.3 . . ?
C87 C86 N89 102.4(15) . 3 ?
C87 C86 C89 156.5(15) . 3 ?
N89 C86 C89 59.4(11) 3 3 ?
C87 C86 H86A 111.3 . . ?
N89 C86 H86A 111.3 3 . ?
C89 C86 H86A 90.3 3 . ?
C87 C86 H86B 111.3 . . ?
N89 C86 H86B 111.3 3 . ?
C89 C86 H86B 67.5 3 . ?
H86A C86 H86B 109.2 . . ?
O89 C89 C88 113.2(15) . . ?
O89 C89 C86 123.9(15) . 3 ?
C88 C89 C86 23.1(8) . 3 ?
O89 C89 H89A 108.9 . . ?
C88 C89 H89A 108.9 . . ?
C86 C89 H89A 85.8 3 . ?
O89 C89 H89B 108.9 . . ?
C88 C89 H89B 108.9 . . ?
C86 C89 H89B 117.4 3 . ?
H89A C89 H89B 107.7 . . ?
O89 C87 C86 115.9(15) . . ?
O89 C87 C88 124.6(14) . 3 ?
C86 C87 C88 22.9(8) . 3 ?
O89 C87 H87A 108.3 . . ?
C86 C87 H87A 108.3 . . ?
C88 C87 H87A 118.2 3 . ?
O89 C87 H87B 108.3 . . ?
C86 C87 H87B 108.3 . . ?
C88 C87 H87B 85.4 3 . ?
H87A C87 H87B 107.4 . . ?
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 N1 1.991(6) . ?
Pt1 N2 2.011(6) . ?
Pt1 Cl1 2.2970(19) . ?
Pt1 Cl2 2.2993(19) . ?
Pt1 Cl4 2.301(2) . ?
Pt1 Cl3 2.321(2) . ?
O3 C11 1.399(10) . ?
O3 C9 1.426(11) . ?
O2 C4 1.409(12) . ?
O2 C6 1.421(12) . ?
N2 C2 1.284(10) . ?
N2 H2 0.9714 . ?
O1 C1 1.364(10) . ?
O1 C2 1.378(9) . ?
N1 C1 1.287(10) . ?
N1 H1 0.8570 . ?
N4 C2 1.318(10) . ?
N4 C8 1.470(10) . ?
N4 C12 1.475(11) . ?
N3 C1 1.309(10) . ?
N3 C7 1.449(10) . ?
N3 C3 1.480(12) . ?
C12 C11 1.488(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C9 C8 1.475(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C7 C6 1.506(15) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C4 C3 1.458(18) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N99 C99 1.136(12) . ?
C99 N98 1.279(12) . ?
N98 C93A 1.49(4) . ?
N98 C97B 1.51(3) . ?
N98 C93B 1.520(15) . ?
N98 C97A 1.52(3) . ?
O95 C94 1.388(13) . ?
O95 C96A 1.42(3) . ?
O95 C96B 1.42(3) . ?
C97A C96A 1.50(4) . ?
C97A H97A 0.9900 . ?
C97A H97B 0.9900 . ?
C96A H96A 0.9900 . ?
C96A H96B 0.9900 . ?
C96B C97B 1.39(4) . ?
C96B H96C 0.9900 . ?
C96B H96D 0.9900 . ?
C97B H97C 0.9900 . ?
C97B H97D 0.9900 . ?
C94 C93B 1.257(18) . ?
C94 C93A 1.50(4) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C93A H93A 0.9900 . ?
C93A H93B 0.9900 . ?
C93B H93C 0.9900 . ?
C93B H93D 0.9900 . ?
O89 C87 1.363(18) . ?
O89 C89 1.372(17) . ?
N89 C88 1.47(3) 3 ?
N89 C86 1.54(2) 3 ?
N89 H89 1.0860 . ?
C88 N89 1.47(3) 3 ?
C88 C89 1.55(3) . ?
C88 C87 2.01(3) 3 ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 H89 1.4756 . ?
C86 C87 1.52(3) . ?
C86 N89 1.54(2) 3 ?
C86 C89 2.02(3) 3 ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C89 C86 2.02(3) 3 ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C87 C88 2.01(3) 3 ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
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
_geom_torsion_publ_flag
N1 Pt1 N2 C2 28.7(7) . . . . ?
Cl1 Pt1 N2 C2 -152.4(7) . . . . ?
Cl2 Pt1 N2 C2 55(5) . . . . ?
Cl4 Pt1 N2 C2 -61.3(7) . . . . ?
Cl3 Pt1 N2 C2 116.9(7) . . . . ?
N2 Pt1 N1 C1 -24.7(8) . . . . ?
Cl1 Pt1 N1 C1 -97(10) . . . . ?
Cl2 Pt1 N1 C1 156.4(7) . . . . ?
Cl4 Pt1 N1 C1 65.7(7) . . . . ?
Cl3 Pt1 N1 C1 -112.7(8) . . . . ?
Pt1 N2 C2 N4 166.5(7) . . . . ?
Pt1 N2 C2 O1 -10.2(11) . . . . ?
C8 N4 C2 N2 158.8(9) . . . . ?
C12 N4 C2 N2 1.2(14) . . . . ?
C8 N4 C2 O1 -24.3(12) . . . . ?
C12 N4 C2 O1 178.1(7) . . . . ?
C1 O1 C2 N2 -26.8(12) . . . . ?
C1 O1 C2 N4 156.0(8) . . . . ?
C2 N4 C12 C11 -151.6(8) . . . . ?
C8 N4 C12 C11 48.5(10) . . . . ?
C9 O3 C11 C12 60.7(10) . . . . ?
N4 C12 C11 O3 -55.7(10) . . . . ?
C11 O3 C9 C8 -59.2(10) . . . . ?
C2 N4 C8 C9 153.4(9) . . . . ?
C12 N4 C8 C9 -47.7(11) . . . . ?
O3 C9 C8 N4 52.9(11) . . . . ?
Pt1 N1 C1 N3 -174.3(7) . . . . ?
Pt1 N1 C1 O1 2.4(12) . . . . ?
C7 N3 C1 N1 -169.8(10) . . . . ?
C3 N3 C1 N1 8.8(17) . . . . ?
C7 N3 C1 O1 13.3(14) . . . . ?
C3 N3 C1 O1 -168.2(10) . . . . ?
C2 O1 C1 N1 31.3(13) . . . . ?
C2 O1 C1 N3 -151.6(8) . . . . ?
C1 N3 C7 C6 129.0(11) . . . . ?
C3 N3 C7 C6 -49.7(13) . . . . ?
C4 O2 C6 C7 -64.5(12) . . . . ?
N3 C7 C6 O2 58.2(12) . . . . ?
C6 O2 C4 C3 63.4(12) . . . . ?
O2 C4 C3 N3 -55.9(13) . . . . ?
C1 N3 C3 C4 -129.3(10) . . . . ?
C7 N3 C3 C4 49.5(15) . . . . ?
N99 C99 N98 C93A 166(39) . . . . ?
N99 C99 N98 C97B -12(40) . . . . ?
N99 C99 N98 C93B -150(39) . . . . ?
N99 C99 N98 C97A 22(40) . . . . ?
C99 N98 C97A C96A -139.4(19) . . . . ?
C93A N98 C97A C96A 73(3) . . . . ?
C97B N98 C97A C96A -44(3) . . . . ?
C93B N98 C97A C96A 33(3) . . . . ?
C94 O95 C96A C97A 54(3) . . . . ?
C96B O95 C96A C97A -48(3) . . . . ?
N98 C97A C96A O95 -66(3) . . . . ?
C94 O95 C96B C97B -48(3) . . . . ?
C96A O95 C96B C97B 45(3) . . . . ?
O95 C96B C97B N98 59(4) . . . . ?
C99 N98 C97B C96B 159(2) . . . . ?
C93A N98 C97B C96B -18(4) . . . . ?
C93B N98 C97B C96B -57(3) . . . . ?
C97A N98 C97B C96B 58(3) . . . . ?
C96A O95 C94 C93B 3(3) . . . . ?
C96B O95 C94 C93B 37(3) . . . . ?
C96A O95 C94 C93A -43(3) . . . . ?
C96B O95 C94 C93A -9(3) . . . . ?
C99 N98 C93A C94 151.3(19) . . . . ?
C97B N98 C93A C94 -31(4) . . . . ?
C93B N98 C93A C94 47(2) . . . . ?
C97A N98 C93A C94 -62(3) . . . . ?
C93B C94 C93A N98 -58(2) . . . . ?
O95 C94 C93A N98 46(4) . . . . ?
O95 C94 C93B N98 -36(2) . . . . ?
C93A C94 C93B N98 64(3) . . . . ?
C99 N98 C93B C94 -172.6(15) . . . . ?
C93A N98 C93B C94 -72(3) . . . . ?
C97B N98 C93B C94 45(2) . . . . ?
C97A N98 C93B C94 15(2) . . . . ?
C87 O89 C89 C88 64.7(18) . . . . ?
C87 O89 C89 C86 41.3(19) . . . 3 ?
N89 C88 C89 O89 -64.6(18) 3 . . . ?
C87 C88 C89 O89 -104(3) 3 . . . ?
N89 C88 C89 C86 58(2) 3 . . 3 ?
C87 C88 C89 C86 19(2) 3 . . 3 ?
C89 O89 C87 C86 -63.7(18) . . . . ?
C89 O89 C87 C88 -39.1(19) . . . 3 ?
N89 C86 C87 O89 59.7(19) 3 . . . ?
C89 C86 C87 O89 96(4) 3 . . . ?
N89 C86 C87 C88 -59(2) 3 . . 3 ?
C89 C86 C87 C88 -22(3) 3 . . 3 ?
