#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:03:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179090 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/52/4305202.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_4305202
loop_
_publ_author_name
'Pavel V. Gushchin'
'Marina R. Tyan'
'Nadezhda A. Bokach'
'Mikhail D. Revenco'
'Matti Haukka'
'Meng-Jiy Wang'
'Cheng-Hsuan Lai'
'Pi-Tai Chou'
'Vadim Yu. Kukushkin'
_publ_section_title
;
Novel Tailoring Reaction for Two Adjacent Coordinated Nitriles Giving
Platinum 1,3,5-Triazapentadiene Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11487
_journal_page_last               11500
_journal_paper_doi               10.1021/ic702483w
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         '6(C14 H13 Cl2 N3 Pt), 2(C3 H6 O), H2 O'
_chemical_formula_sum            'C90 H92 Cl12 N18 O3 Pt6'
_chemical_formula_weight         3069.76
_chemical_name_systematic
; 
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.0710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.8625(11)
_cell_length_b                   16.8259(3)
_cell_length_c                   16.1677(4)
_cell_measurement_reflns_used    22063
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     4998.3(3)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_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    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            90669
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.86
_exptl_absorpt_coefficient_mu    8.742
_exptl_absorpt_correction_T_max  0.7103
_exptl_absorpt_correction_T_min  0.2725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.040
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2908
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.719
_refine_diff_density_min         -1.498
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         11421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+30.7852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                9317
_reflns_number_total             11421
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702483w-gushchin_3.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4305202
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 -0.199060(12) 0.216640(14) 0.098460(13) 0.02189(6) Uani 1 1 d . . .
Cl1 Cl -0.26556(8) 0.27137(10) 0.18851(8) 0.0322(3) Uani 1 1 d . . .
Cl2 Cl -0.13026(8) 0.13287(9) 0.19869(8) 0.0265(3) Uani 1 1 d . . .
O98 O 0.5643(3) 0.5033(4) 0.2863(4) 0.0628(16) Uani 1 1 d . . .
O99 O 0.5145(10) 0.4245(9) 0.0470(7) 0.114(7) Uani 0.50 1 d P . .
H99A H 0.4826 0.4304 0.0828 0.171 Uiso 0.50 1 d PR .. .
H99B H 0.5071 0.4639 0.0002 0.171 Uiso 0.50 1 d PR .. .
N1 N -0.1443(3) 0.1756(3) 0.0177(3) 0.0235(10) Uani 1 1 d . . .
H1N H -0.1032 0.1441 0.0389 0.035 Uiso 1 1 d R . ..
N2 N -0.2553(3) 0.2844(3) 0.0085(3) 0.0257(11) Uani 1 1 d . . .
H2N H -0.2883 0.3170 0.0245 0.039 Uiso 1 1 d R . ..
N3 N -0.2106(3) 0.2377(3) -0.1054(3) 0.0247(11) Uani 1 1 d . . .
H3N H -0.2196 0.2397 -0.1601 0.037 Uiso 1 1 d R . ..
C1 C -0.1565(3) 0.1864(4) -0.0633(3) 0.0232(12) Uani 1 1 d . . .
C2 C -0.2542(3) 0.2862(4) -0.0707(3) 0.0236(12) Uani 1 1 d . . .
C3 C -0.1120(3) 0.1460(4) -0.1155(3) 0.0249(13) Uani 1 1 d . . .
C4 C -0.0971(3) 0.1826(4) -0.1863(3) 0.0234(12) Uani 1 1 d . . .
H4 H -0.1191 0.2321 -0.2053 0.028 Uiso 1 1 calc R .. .
C5 C -0.0494(3) 0.1464(4) -0.2299(4) 0.0314(14) Uani 1 1 d . . .
H5 H -0.0392 0.1712 -0.2787 0.038 Uiso 1 1 calc R .. .
C6 C -0.0177(4) 0.0755(4) -0.2019(4) 0.0343(15) Uani 1 1 d . . .
H6 H 0.0153 0.0520 -0.2311 0.041 Uiso 1 1 calc R . ..
C7 C -0.0326(4) 0.0368(4) -0.1315(4) 0.0364(15) Uani 1 1 d . . .
H7 H -0.0100 -0.0124 -0.1127 0.044 Uiso 1 1 calc R .. .
C8 C -0.0812(3) 0.0719(4) -0.0895(4) 0.0285(13) Uani 1 1 d . . .
H8 H -0.0936 0.0454 -0.0428 0.034 Uiso 1 1 calc R .. .
C9 C -0.2985(3) 0.3462(4) -0.1284(3) 0.0237(12) Uani 1 1 d . . .
C10 C -0.2656(3) 0.3933(4) -0.1798(3) 0.0265(13) Uani 1 1 d . . .
H10 H -0.2164 0.3844 -0.1820 0.032 Uiso 1 1 calc R .. .
C11 C -0.3053(4) 0.4531(4) -0.2276(4) 0.0320(14) Uani 1 1 d . . .
H11 H -0.2830 0.4858 -0.2624 0.038 Uiso 1 1 calc R .. .
C12 C -0.3773(4) 0.4658(4) -0.2253(4) 0.0326(14) Uani 1 1 d . . .
H12 H -0.4040 0.5075 -0.2577 0.039 Uiso 1 1 calc R .. .
C13 C -0.4104(3) 0.4170(4) -0.1753(4) 0.0359(15) Uani 1 1 d . . .
H13 H -0.4602 0.4247 -0.1746 0.043 Uiso 1 1 calc R .. .
C14 C -0.3706(3) 0.3575(4) -0.1265(4) 0.0312(14) Uani 1 1 d . . .
H14 H -0.3928 0.3245 -0.0920 0.037 Uiso 1 1 calc R .. .
C96 C 0.5819(13) 0.3667(10) 0.2650(15) 0.246(15) Uani 1 1 d . . .
H96A H 0.5488 0.3433 0.2154 0.369 Uiso 1 1 calc R .. .
H96B H 0.5627 0.3576 0.3157 0.369 Uiso 1 1 calc R .. .
H96C H 0.6299 0.3418 0.2728 0.369 Uiso 1 1 calc R .. .
C97 C 0.6460(16) 0.4792(12) 0.208(2) 0.34(2) Uani 1 1 d . . .
H97A H 0.6258 0.5187 0.1644 0.510 Uiso 1 1 calc R .. .
H97B H 0.6637 0.4333 0.1812 0.510 Uiso 1 1 calc R .. .
H97C H 0.6865 0.5029 0.2494 0.510 Uiso 1 1 calc R .. .
C98 C 0.5885(6) 0.4531(8) 0.2517(7) 0.082(3) Uani 1 1 d . . .
Pt1B Pt 0.094010(12) 0.248260(13) -0.307440(13) 0.02010(6) Uani 1 1 d . . .
Cl1B Cl 0.14532(7) 0.16570(8) -0.39271(8) 0.0237(3) Uani 1 1 d . . .
Cl2B Cl 0.04210(8) 0.32966(9) -0.42033(8) 0.0250(3) Uani 1 1 d . . .
N1B N 0.0476(3) 0.3136(3) -0.2330(3) 0.0224(10) Uani 1 1 d . . .
H1M H 0.0086 0.3547 -0.2600 0.034 Uiso 1 1 d R . ..
N2B N 0.1398(3) 0.1830(3) -0.2086(3) 0.0229(10) Uani 1 1 d . . .
H2M H 0.1843 0.1518 -0.2044 0.034 Uiso 1 1 d R . ..
N3B N 0.0930(2) 0.2479(3) -0.1039(3) 0.0214(10) Uani 1 1 d . . .
H3M H 0.0896 0.2457 -0.0539 0.032 Uiso 1 1 d R . ..
C1B C 0.0513(3) 0.3056(4) -0.1523(3) 0.0224(12) Uani 1 1 d . . .
C2B C 0.1346(3) 0.1903(3) -0.1302(3) 0.0220(12) Uani 1 1 d . . .
C3B C 0.0084(3) 0.3596(3) -0.1106(3) 0.0214(12) Uani 1 1 d . . .
C4B C -0.0272(3) 0.3335(4) -0.0497(3) 0.0239(12) Uani 1 1 d . . .
H4B H -0.0194 0.2810 -0.0278 0.029 Uiso 1 1 calc R .. .
C5B C -0.0747(3) 0.3846(4) -0.0205(3) 0.0258(13) Uani 1 1 d . . .
H5B H -0.0998 0.3663 0.0206 0.031 Uiso 1 1 calc R .. .
C6B C -0.0853(3) 0.4611(4) -0.0508(4) 0.0272(13) Uani 1 1 d . . .
H6B H -0.1182 0.4953 -0.0315 0.033 Uiso 1 1 calc R .. .
C7B C -0.0475(3) 0.4884(4) -0.1100(4) 0.0277(13) Uani 1 1 d . . .
H7B H -0.0542 0.5414 -0.1303 0.033 Uiso 1 1 calc R .. .
C8B C -0.0007(3) 0.4388(4) -0.1390(3) 0.0238(12) Uani 1 1 d . . .
H8B H 0.0257 0.4581 -0.1785 0.029 Uiso 1 1 calc R .. .
C9B C 0.1770(3) 0.1363(4) -0.0634(4) 0.0235(12) Uani 1 1 d . . .
C10B C 0.1874(3) 0.0584(3) -0.0841(4) 0.0242(12) Uani 1 1 d . . .
H10B H 0.1658 0.0390 -0.1392 0.029 Uiso 1 1 calc R .. .
C11B C 0.2293(3) 0.0082(4) -0.0244(4) 0.0325(14) Uani 1 1 d . . .
H11B H 0.2365 -0.0456 -0.0385 0.039 Uiso 1 1 calc R .. .
C12B C 0.2606(4) 0.0368(4) 0.0558(4) 0.0342(15) Uani 1 1 d . . .
H12B H 0.2896 0.0027 0.0967 0.041 Uiso 1 1 calc R .. .
C13B C 0.2499(3) 0.1152(4) 0.0767(4) 0.0308(14) Uani 1 1 d . . .
H13B H 0.2712 0.1345 0.1320 0.037 Uiso 1 1 calc R .. .
C14B C 0.2080(3) 0.1652(4) 0.0171(4) 0.0256(13) Uani 1 1 d . . .
H14B H 0.2006 0.2190 0.0312 0.031 Uiso 1 1 calc R .. .
Pt1C Pt 0.376330(12) 0.271000(16) 0.241730(13) 0.02747(6) Uani 1 1 d . . .
Cl1C Cl 0.43703(9) 0.20298(12) 0.36129(9) 0.0413(4) Uani 1 1 d . . .
Cl2C Cl 0.31136(8) 0.35024(9) 0.31465(8) 0.0267(3) Uani 1 1 d . . .
N1C N 0.3264(3) 0.3246(3) 0.1371(3) 0.0273(11) Uani 1 1 d . . .
H1O H 0.3007 0.3630 0.1439 0.041 Uiso 1 1 d R . ..
N2C N 0.4324(3) 0.2084(4) 0.1758(3) 0.0361(13) Uani 1 1 d . . .
H2O H 0.4618 0.1612 0.2003 0.054 Uiso 1 1 d R . ..
N3C N 0.3890(3) 0.2682(3) 0.0430(3) 0.0276(11) Uani 1 1 d . . .
H3O H 0.3900 0.2788 -0.0127 0.041 Uiso 1 1 d R . ..
C1C C 0.3363(3) 0.3183(4) 0.0616(3) 0.0249(12) Uani 1 1 d . . .
C2C C 0.4332(3) 0.2159(4) 0.0966(4) 0.0317(15) Uani 1 1 d . . .
C3C C 0.2928(3) 0.3665(4) -0.0098(3) 0.0243(12) Uani 1 1 d . . .
C4C C 0.2709(3) 0.3342(4) -0.0912(4) 0.0280(13) Uani 1 1 d . . .
H4C H 0.2852 0.2818 -0.1019 0.034 Uiso 1 1 calc R .. .
C5C C 0.2289(3) 0.3777(4) -0.1557(4) 0.0334(15) Uani 1 1 d . . .
H5C H 0.2136 0.3551 -0.2107 0.040 Uiso 1 1 calc R .. .
C6C C 0.2086(4) 0.4555(4) -0.1406(4) 0.0364(16) Uani 1 1 d . . .
H6C H 0.1791 0.4856 -0.1851 0.044 Uiso 1 1 calc R .. .
C7C C 0.2315(4) 0.4881(4) -0.0606(4) 0.0346(15) Uani 1 1 d . . .
H7C H 0.2189 0.5413 -0.0505 0.041 Uiso 1 1 calc R .. .
C8C C 0.2729(3) 0.4438(4) 0.0051(4) 0.0311(14) Uani 1 1 d . . .
H8C H 0.2876 0.4662 0.0603 0.037 Uiso 1 1 calc R . ..
C9C C 0.4837(3) 0.1684(4) 0.0582(4) 0.0318(15) Uani 1 1 d . . .
C10C C 0.4591(4) 0.1279(5) -0.0157(5) 0.052(2) Uani 1 1 d . . .
H10C H 0.4092 0.1303 -0.0438 0.063 Uiso 1 1 calc R .. .
C11C C 0.5072(5) 0.0830(7) -0.0497(5) 0.073(3) Uani 1 1 d . . .
H11C H 0.4897 0.0528 -0.0997 0.088 Uiso 1 1 calc R .. .
C12C C 0.5798(4) 0.0820(6) -0.0117(5) 0.060(3) Uani 1 1 d . . .
H12C H 0.6129 0.0533 -0.0368 0.073 Uiso 1 1 calc R .. .
C13C C 0.6048(4) 0.1229(5) 0.0632(4) 0.0462(19) Uani 1 1 d . . .
H13C H 0.6550 0.1208 0.0907 0.055 Uiso 1 1 calc R .. .
C14C C 0.5573(4) 0.1668(4) 0.0985(4) 0.0370(16) Uani 1 1 d . . .
H14C H 0.5745 0.1955 0.1496 0.044 Uiso 1 1 calc R .. .
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
N2 Pt1 N1 89.37(19) . . yes
N2 Pt1 Cl2 176.75(15) . . ?
N1 Pt1 Cl2 87.46(14) . . ?
N2 Pt1 Cl1 87.46(14) . . ?
N1 Pt1 Cl1 176.64(15) . . ?
Cl2 Pt1 Cl1 95.72(5) . . yes
H99A O99 H99B 113.8 . . ?
C1 N1 Pt1 128.7(4) . . ?
C1 N1 H1N 113.2 . . ?
Pt1 N1 H1N 118.1 . . ?
C2 N2 Pt1 128.7(4) . . ?
C2 N2 H2N 115.7 . . ?
Pt1 N2 H2N 115.5 . . ?
C2 N3 C1 127.8(5) . . yes
C2 N3 H3N 113.6 . . ?
C1 N3 H3N 118.5 . . ?
N1 C1 N3 121.8(5) . . ?
N1 C1 C3 121.3(5) . . ?
N3 C1 C3 116.9(5) . . ?
N2 C2 N3 122.8(5) . . ?
N2 C2 C9 120.3(5) . . ?
N3 C2 C9 116.8(5) . . ?
C4 C3 C8 119.8(5) . . ?
C4 C3 C1 121.0(5) . . ?
C8 C3 C1 119.1(5) . . ?
C3 C4 C5 119.8(6) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 119.8(6) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 121.7(6) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C6 118.6(6) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C3 120.4(6) . . ?
C7 C8 H8 119.8 . . ?
C3 C8 H8 119.8 . . ?
C14 C9 C10 120.5(6) . . ?
C14 C9 C2 119.6(5) . . ?
C10 C9 C2 119.8(5) . . ?
C11 C10 C9 119.5(6) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.5(6) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 119.8(6) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 119.9(6) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C9 C14 C13 119.8(6) . . ?
C9 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C98 C96 H96A 109.5 . . ?
C98 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C98 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 H97A 109.5 . . ?
C98 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C98 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
O98 C98 C96 126.1(10) . . ?
O98 C98 C97 115.0(13) . . ?
C96 C98 C97 116.9(12) . . ?
N2B Pt1B N1B 89.36(19) . . yes
N2B Pt1B Cl2B 177.58(14) . . ?
N1B Pt1B Cl2B 89.11(14) . . ?
N2B Pt1B Cl1B 89.05(14) . . ?
N1B Pt1B Cl1B 176.94(14) . . ?
Cl2B Pt1B Cl1B 92.56(5) . . yes
C1B N1B Pt1B 128.7(4) . . ?
C1B N1B H1M 111.5 . . ?
Pt1B N1B H1M 119.1 . . ?
C2B N2B Pt1B 128.6(4) . . ?
C2B N2B H2M 103.6 . . ?
Pt1B N2B H2M 124.4 . . ?
C2B N3B C1B 127.9(5) . . yes
C2B N3B H3M 116.6 . . ?
C1B N3B H3M 115.3 . . ?
N1B C1B N3B 122.6(5) . . ?
N1B C1B C3B 119.0(5) . . ?
N3B C1B C3B 118.3(5) . . ?
N2B C2B N3B 122.9(5) . . ?
N2B C2B C9B 120.1(5) . . ?
N3B C2B C9B 117.0(5) . . ?
C4B C3B C8B 119.4(5) . . ?
C4B C3B C1B 122.3(5) . . ?
C8B C3B C1B 118.1(5) . . ?
C3B C4B C5B 119.7(6) . . ?
C3B C4B H4B 120.1 . . ?
C5B C4B H4B 120.1 . . ?
C6B C5B C4B 120.5(5) . . ?
C6B C5B H5B 119.8 . . ?
C4B C5B H5B 119.8 . . ?
C5B C6B C7B 119.8(5) . . ?
C5B C6B H6B 120.1 . . ?
C7B C6B H6B 120.1 . . ?
C8B C7B C6B 120.3(6) . . ?
C8B C7B H7B 119.9 . . ?
C6B C7B H7B 119.9 . . ?
C7B C8B C3B 120.2(5) . . ?
C7B C8B H8B 119.9 . . ?
C3B C8B H8B 119.9 . . ?
C10B C9B C14B 120.6(5) . . ?
C10B C9B C2B 118.9(5) . . ?
C14B C9B C2B 120.4(5) . . ?
C9B C10B C11B 120.0(6) . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C12B C11B C10B 119.7(6) . . ?
C12B C11B H11B 120.2 . . ?
C10B C11B H11B 120.2 . . ?
C11B C12B C13B 120.3(6) . . ?
C11B C12B H12B 119.9 . . ?
C13B C12B H12B 119.9 . . ?
C14B C13B C12B 120.0(6) . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C13B C14B C9B 119.4(6) . . ?
C13B C14B H14B 120.3 . . ?
C9B C14B H14B 120.3 . . ?
N1C Pt1C N2C 89.5(2) . . yes
N1C Pt1C Cl2C 88.17(14) . . ?
N2C Pt1C Cl2C 176.94(17) . . ?
N1C Pt1C Cl1C 177.23(15) . . ?
N2C Pt1C Cl1C 87.87(15) . . ?
Cl2C Pt1C Cl1C 94.51(5) . . yes
C1C N1C Pt1C 129.8(4) . . ?
C1C N1C H1O 113.9 . . ?
Pt1C N1C H1O 115.1 . . ?
C2C N2C Pt1C 127.8(5) . . ?
C2C N2C H2O 110.0 . . ?
Pt1C N2C H2O 122.0 . . ?
C2C N3C C1C 128.0(5) . . yes
C2C N3C H3O 126.4 . . ?
C1C N3C H3O 105.6 . . ?
N1C C1C N3C 121.5(5) . . ?
N1C C1C C3C 121.3(5) . . ?
N3C C1C C3C 117.3(5) . . ?
N2C C2C N3C 123.0(5) . . ?
N2C C2C C9C 121.0(6) . . ?
N3C C2C C9C 115.9(5) . . ?
C8C C3C C4C 119.6(6) . . ?
C8C C3C C1C 119.7(5) . . ?
C4C C3C C1C 120.7(6) . . ?
C5C C4C C3C 120.4(6) . . ?
C5C C4C H4C 119.8 . . ?
C3C C4C H4C 119.8 . . ?
C4C C5C C6C 120.0(6) . . ?
C4C C5C H5C 120.0 . . ?
C6C C5C H5C 120.0 . . ?
C7C C6C C5C 119.6(6) . . ?
C7C C6C H6C 120.2 . . ?
C5C C6C H6C 120.2 . . ?
C6C C7C C8C 120.5(6) . . ?
C6C C7C H7C 119.8 . . ?
C8C C7C H7C 119.8 . . ?
C7C C8C C3C 119.9(6) . . ?
C7C C8C H8C 120.1 . . ?
C3C C8C H8C 120.1 . . ?
C10C C9C C14C 120.4(6) . . ?
C10C C9C C2C 120.9(6) . . ?
C14C C9C C2C 118.7(6) . . ?
C9C C10C C11C 119.8(7) . . ?
C9C C10C H10C 120.1 . . ?
C11C C10C H10C 120.1 . . ?
C12C C11C C10C 120.5(7) . . ?
C12C C11C H11C 119.7 . . ?
C10C C11C H11C 119.7 . . ?
C11C C12C C13C 119.8(7) . . ?
C11C C12C H12C 120.1 . . ?
C13C C12C H12C 120.1 . . ?
C12C C13C C14C 120.2(6) . . ?
C12C C13C H13C 119.9 . . ?
C14C C13C H13C 119.9 . . ?
C13C C14C C9C 119.3(6) . . ?
C13C C14C H14C 120.4 . . ?
C9C C14C H14C 120.4 . . ?
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 N2 1.960(5) . yes
Pt1 N1 1.965(5) . yes
Pt1 Cl2 2.3121(14) . yes
Pt1 Cl1 2.3167(14) . yes
O98 C98 1.162(12) . ?
O99 H99A 0.9294 . ?
O99 H99B 0.9925 . ?
N1 C1 1.289(7) . yes
N1 H1N 0.9386 . ?
N2 C2 1.286(7) . ?
N2 H2N 0.9092 . ?
N3 C2 1.366(7) . yes
N3 C1 1.391(7) . yes
N3 H3N 0.8640 . ?
C1 C3 1.482(8) . yes
C2 C9 1.494(8) . yes
C3 C4 1.383(8) . ?
C3 C8 1.401(9) . ?
C4 C5 1.402(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.365(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(9) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.380(8) . ?
C9 C10 1.392(8) . ?
C10 C11 1.381(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C96 C98 1.48(2) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.490(16) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
Pt1B N2B 1.970(5) . yes
Pt1B N1B 1.975(4) . yes
Pt1B Cl2B 2.3146(14) . yes
Pt1B Cl1B 2.3174(13) . yes
N1B C1B 1.297(7) . yes
N1B H1M 1.0321 . ?
N2B C2B 1.298(7) . yes
N2B H2M 0.9803 . ?
N3B C2B 1.374(7) . yes
N3B C1B 1.378(7) . yes
N3B H3M 0.8248 . ?
C1B C3B 1.478(7) . yes
C2B C9B 1.497(8) . yes
C3B C4B 1.383(8) . ?
C3B C8B 1.407(8) . ?
C4B C5B 1.399(8) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.377(9) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.392(8) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.373(8) . ?
C7B H7B 0.9500 . ?
C8B H8B 0.9500 . ?
C9B C10B 1.378(8) . ?
C9B C14B 1.389(8) . ?
C10B C11B 1.387(9) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.385(9) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.387(9) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.385(8) . ?
C13B H13B 0.9500 . ?
C14B H14B 0.9500 . ?
Pt1C N1C 1.959(5) . yes
Pt1C N2C 1.968(5) . yes
Pt1C Cl2C 2.3071(14) . yes
Pt1C Cl1C 2.3144(15) . yes
N1C C1C 1.281(7) . yes
N1C H1O 0.8295 . ?
N2C C2C 1.291(7) . yes
N2C H2O 0.9982 . ?
N3C C2C 1.376(8) . yes
N3C C1C 1.386(7) . yes
N3C H3O 0.9232 . ?
C1C C3C 1.494(8) . ?
C2C C9C 1.483(8) . ?
C3C C8C 1.391(9) . ?
C3C C4C 1.397(8) . ?
C4C C5C 1.370(9) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.401(10) . ?
C5C H5C 0.9500 . ?
C6C C7C 1.381(9) . ?
C6C H6C 0.9500 . ?
C7C C8C 1.385(9) . ?
C7C H7C 0.9500 . ?
C8C H8C 0.9500 . ?
C9C C10C 1.362(9) . ?
C9C C14C 1.394(9) . ?
C10C C11C 1.385(10) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.368(11) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.380(10) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.380(9) . ?
C13C H13C 0.9500 . ?
C14C H14C 0.9500 . ?
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
O99 H99B O99 0.99 2.03 2.95(3) 152.3 3_665 yes
N1 H1N Cl2B 0.94 2.71 3.433(5) 134.8 4_566 yes
N3 H3N Cl1 0.86 2.41 3.262(5) 168.4 4_565 yes
N1B H1M Cl2 1.03 2.56 3.408(5) 139.0 4_565 yes
N2B H2M Cl2C 0.98 2.35 3.222(5) 148.4 4_565 yes
N3B H3M Cl2B 0.82 2.82 3.566(5) 151.3 4_566 yes
N3B H3M Cl1B 0.82 2.98 3.636(5) 138.1 4_566 yes
N1C H1O Cl1B 0.83 2.90 3.344(5) 116.0 4_566 yes
N2C H2O O98 1.00 2.72 3.502(9) 135.5 2_645 yes
N3C H3O Cl1C 0.92 2.42 3.301(5) 159.9 4_565 yes
