#------------------------------------------------------------------------------
#$Date: 2021-10-06 16:42:06 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269604 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/89/7128935.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_7128935
loop_
_publ_author_name
'He, Fengkai'
'Gourlaouen, Christophe'
'Pang, Huan'
'Braunstein, Pierre'
_publ_section_title
;
 Imidazolium salts and [Pt(cod)₂]: from NHC hydrido complexes
 to the unprecedented olefinic tetrahedral cluster
 [Pt₄(μ-H)(cod)₄]BF₄.
;
_journal_issue                   78
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10039
_journal_page_last               10042
_journal_paper_doi               10.1039/d1cc03673d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C37 H49 Cl N4 O4 Pt, 2(C6 H6)'
_chemical_formula_sum            'C49 H61 Cl N4 O4 Pt'
_chemical_formula_weight         1000.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-06-29 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.6410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   64.377(3)
_cell_length_b                   9.8222(4)
_cell_length_c                   14.9522(5)
_cell_measurement_reflns_used    9441
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.55
_cell_volume                     9260.2(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       90
_diffrn_reflns_limit_h_min       -90
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            190214
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.066
_diffrn_reflns_theta_min         2.289
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_exptl_absorpt_coefficient_mu    3.135
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       prism
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         13561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0080P)²+21.2022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0379
_refine_ls_wR_factor_ref         0.0400
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12260
_reflns_number_total             13561
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03673d2.cif
_cod_data_source_block           dafh200108
_cod_depositor_comments
'Adding full bibliography for 7128934--7128937.cif.'
_cod_original_cell_volume        9260.1(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7128935
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.573
_shelx_estimated_absorpt_t_max   0.705
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.61301(3) 0.56947(17) 0.44215(10) 0.0135(3) Uani 1 1 d . . . . .
C2 C 0.61693(3) 0.71329(18) 0.56602(11) 0.0173(3) Uani 1 1 d . . . . .
H2 H 0.6140 0.7611 0.6173 0.021 Uiso 1 1 calc R U . . .
C3 C 0.63439(3) 0.72203(18) 0.53041(11) 0.0161(3) Uani 1 1 d . . . . .
H3 H 0.6464 0.7777 0.5525 0.019 Uiso 1 1 calc R U . . .
C4 C 0.58398(3) 0.57036(17) 0.51747(11) 0.0149(3) Uani 1 1 d . . . . .
C5 C 0.57405(3) 0.6279(2) 0.59076(12) 0.0214(4) Uani 1 1 d . . . . .
H5A H 0.5603 0.5839 0.5891 0.032 Uiso 1 1 calc R U . . .
H5B H 0.5720 0.7261 0.5812 0.032 Uiso 1 1 calc R U . . .
H5C H 0.5833 0.6117 0.6503 0.032 Uiso 1 1 calc R U . . .
C6 C 0.55501(3) 0.43301(17) 0.45506(11) 0.0141(3) Uani 1 1 d . . . . .
C7 C 0.55230(3) 0.30501(18) 0.49305(11) 0.0168(3) Uani 1 1 d . . . . .
C8 C 0.53150(3) 0.2640(2) 0.49113(13) 0.0233(4) Uani 1 1 d . . . . .
H8 H 0.5290 0.1789 0.5173 0.028 Uiso 1 1 calc R U . . .
C9 C 0.51443(3) 0.3444(2) 0.45200(14) 0.0255(4) Uani 1 1 d . . . . .
H9 H 0.5004 0.3142 0.4518 0.031 Uiso 1 1 calc R U . . .
C10 C 0.51768(3) 0.4685(2) 0.41323(13) 0.0222(4) Uani 1 1 d . . . . .
H10 H 0.5058 0.5217 0.3855 0.027 Uiso 1 1 calc R U . . .
C11 C 0.53812(3) 0.51672(18) 0.41418(12) 0.0174(3) Uani 1 1 d . . . . .
C12 C 0.57122(3) 0.21691(19) 0.53426(12) 0.0195(3) Uani 1 1 d . . . . .
H12 H 0.5829 0.2386 0.5013 0.023 Uiso 1 1 calc R U . . .
C13 C 0.57946(3) 0.2493(2) 0.63554(13) 0.0305(4) Uani 1 1 d . . . . .
H13A H 0.5826 0.3468 0.6427 0.046 Uiso 1 1 calc R U . . .
H13B H 0.5924 0.1968 0.6582 0.046 Uiso 1 1 calc R U . . .
H13C H 0.5686 0.2250 0.6704 0.046 Uiso 1 1 calc R U . . .
C14 C 0.56658(3) 0.0639(2) 0.52212(14) 0.0276(4) Uani 1 1 d . . . . .
H14A H 0.5562 0.0373 0.5589 0.041 Uiso 1 1 calc R U . . .
H14B H 0.5797 0.0124 0.5421 0.041 Uiso 1 1 calc R U . . .
H14C H 0.5608 0.0445 0.4576 0.041 Uiso 1 1 calc R U . . .
C15 C 0.54119(3) 0.65293(19) 0.36951(13) 0.0228(4) Uani 1 1 d . . . . .
H15 H 0.5566 0.6763 0.3857 0.027 Uiso 1 1 calc R U . . .
C16 C 0.53494(4) 0.6425(2) 0.26556(15) 0.0367(5) Uani 1 1 d . . . . .
H16A H 0.5440 0.5753 0.2436 0.055 Uiso 1 1 calc R U . . .
H16B H 0.5367 0.7315 0.2384 0.055 Uiso 1 1 calc R U . . .
H16C H 0.5201 0.6141 0.2480 0.055 Uiso 1 1 calc R U . . .
C17 C 0.52883(4) 0.7686(2) 0.40395(16) 0.0339(5) Uani 1 1 d . . . . .
H17A H 0.5136 0.7518 0.3847 0.051 Uiso 1 1 calc R U . . .
H17B H 0.5324 0.8553 0.3784 0.051 Uiso 1 1 calc R U . . .
H17C H 0.5326 0.7725 0.4708 0.051 Uiso 1 1 calc R U . . .
C18 C 0.64791(3) 0.63248(16) 0.39863(11) 0.0136(3) Uani 1 1 d . . . . .
C19 C 0.64029(3) 0.67701(19) 0.30198(11) 0.0179(3) Uani 1 1 d . . . . .
H19A H 0.6368 0.7743 0.3007 0.027 Uiso 1 1 calc R U . . .
H19B H 0.6276 0.6250 0.2747 0.027 Uiso 1 1 calc R U . . .
H19C H 0.6514 0.6609 0.2672 0.027 Uiso 1 1 calc R U . . .
C20 C 0.68473(3) 0.62548(17) 0.40350(11) 0.0152(3) Uani 1 1 d . . . . .
C21 C 0.69856(3) 0.73238(17) 0.43870(12) 0.0166(3) Uani 1 1 d . . . . .
C22 C 0.71739(3) 0.7458(2) 0.40734(13) 0.0238(4) Uani 1 1 d . . . . .
H22 H 0.7269 0.8173 0.4303 0.029 Uiso 1 1 calc R U . . .
C23 C 0.72244(3) 0.6565(2) 0.34316(14) 0.0270(4) Uani 1 1 d . . . . .
H23 H 0.7352 0.6679 0.3216 0.032 Uiso 1 1 calc R U . . .
C24 C 0.70880(3) 0.5507(2) 0.31056(13) 0.0233(4) Uani 1 1 d . . . . .
H24 H 0.7125 0.4896 0.2670 0.028 Uiso 1 1 calc R U . . .
C25 C 0.68978(3) 0.53175(18) 0.34010(12) 0.0173(3) Uani 1 1 d . . . . .
C26 C 0.69252(3) 0.83228(18) 0.50671(12) 0.0193(3) Uani 1 1 d . . . . .
H26 H 0.6846 0.7806 0.5466 0.023 Uiso 1 1 calc R U . . .
C27 C 0.71151(3) 0.8993(2) 0.56859(16) 0.0341(5) Uani 1 1 d . . . . .
H27A H 0.7212 0.8288 0.5990 0.051 Uiso 1 1 calc R U . . .
H27B H 0.7066 0.9549 0.6146 0.051 Uiso 1 1 calc R U . . .
H27C H 0.7189 0.9572 0.5319 0.051 Uiso 1 1 calc R U . . .
C28 C 0.67767(3) 0.9420(2) 0.45702(14) 0.0273(4) Uani 1 1 d . . . . .
H28A H 0.6852 0.9964 0.4187 0.041 Uiso 1 1 calc R U . . .
H28B H 0.6730 1.0013 0.5019 0.041 Uiso 1 1 calc R U . . .
H28C H 0.6653 0.8987 0.4186 0.041 Uiso 1 1 calc R U . . .
C29 C 0.67576(3) 0.40979(18) 0.30903(13) 0.0204(3) Uani 1 1 d . . . . .
H29 H 0.6608 0.4373 0.3089 0.025 Uiso 1 1 calc R U . . .
C30 C 0.67663(4) 0.3611(2) 0.21282(14) 0.0344(5) Uani 1 1 d . . . . .
H30A H 0.6735 0.4373 0.1700 0.052 Uiso 1 1 calc R U . . .
H30B H 0.6662 0.2886 0.1947 0.052 Uiso 1 1 calc R U . . .
H30C H 0.6908 0.3260 0.2120 0.052 Uiso 1 1 calc R U . . .
C31 C 0.68125(4) 0.2927(2) 0.37616(14) 0.0315(5) Uani 1 1 d . . . . .
H31A H 0.6956 0.2596 0.3750 0.047 Uiso 1 1 calc R U . . .
H31B H 0.6710 0.2187 0.3589 0.047 Uiso 1 1 calc R U . . .
H31C H 0.6807 0.3243 0.4378 0.047 Uiso 1 1 calc R U . . .
C32 C 0.57698(3) 0.26104(17) 0.30872(10) 0.0130(3) Uani 1 1 d . . . . .
C33 C 0.55594(3) 0.25681(18) 0.28030(11) 0.0161(3) Uani 1 1 d . . . . .
H33 H 0.5480 0.3372 0.2847 0.019 Uiso 1 1 calc R U . . .
C34 C 0.54446(3) 0.13252(19) 0.24231(12) 0.0184(3) Uani 1 1 d . . . . .
C35 C 0.51221(4) 0.0520(2) 0.15320(18) 0.0397(6) Uani 1 1 d . . . . .
H35A H 0.5168 0.0253 0.0970 0.060 Uiso 1 1 calc R U . . .
H35B H 0.4972 0.0788 0.1388 0.060 Uiso 1 1 calc R U . . .
H35C H 0.5140 -0.0250 0.1957 0.060 Uiso 1 1 calc R U . . .
C36 C 0.58956(3) 0.13917(17) 0.29157(11) 0.0160(3) Uani 1 1 d . . . . .
C37 C 0.61106(4) -0.0393(2) 0.36095(16) 0.0419(6) Uani 1 1 d . . . . .
H37A H 0.6026 -0.1093 0.3234 0.063 Uiso 1 1 calc R U . . .
H37B H 0.6170 -0.0768 0.4214 0.063 Uiso 1 1 calc R U . . .
H37C H 0.6226 -0.0098 0.3315 0.063 Uiso 1 1 calc R U . . .
C38 C 0.74146(4) 0.0472(3) 0.31955(17) 0.0416(6) Uani 1 1 d . . . . .
H38 H 0.7313 -0.0108 0.2831 0.050 Uiso 1 1 calc R U . . .
C39 C 0.73824(4) 0.1865(3) 0.31793(17) 0.0418(6) Uani 1 1 d . . . . .
H39 H 0.7259 0.2240 0.2806 0.050 Uiso 1 1 calc R U . . .
C40 C 0.75297(5) 0.2711(3) 0.37052(17) 0.0480(7) Uani 1 1 d . . . . .
H40 H 0.7508 0.3668 0.3695 0.058 Uiso 1 1 calc R U . . .
C41 C 0.77086(5) 0.2161(3) 0.42442(18) 0.0487(7) Uani 1 1 d . . . . .
H41 H 0.7811 0.2741 0.4602 0.058 Uiso 1 1 calc R U . . .
C42 C 0.77399(4) 0.0766(3) 0.42676(17) 0.0399(5) Uani 1 1 d . . . . .
H42 H 0.7863 0.0389 0.4648 0.048 Uiso 1 1 calc R U . . .
C43 C 0.75937(4) -0.0075(3) 0.37413(17) 0.0387(5) Uani 1 1 d . . . . .
H43 H 0.7616 -0.1031 0.3753 0.046 Uiso 1 1 calc R U . . .
C44 C 0.65637(8) 0.9590(5) 0.1865(3) 0.0344(3) Uani 0.6 1 d . . P A 1
H44 H 0.6579 1.0357 0.2260 0.041 Uiso 0.6 1 calc R U P A 1
C45 C 0.67387(7) 0.8711(5) 0.1868(3) 0.0344(3) Uani 0.6 1 d . . P A 1
H45 H 0.6871 0.8868 0.2271 0.041 Uiso 0.6 1 calc R U P A 1
C46 C 0.67121(7) 0.7607(5) 0.1264(3) 0.0344(3) Uani 0.6 1 d . . P A 1
H46 H 0.6826 0.6997 0.1256 0.041 Uiso 0.6 1 calc R U P A 1
C47 C 0.65189(7) 0.7410(5) 0.0678(3) 0.0344(3) Uani 0.6 1 d . . P A 1
H47 H 0.6501 0.6673 0.0258 0.041 Uiso 0.6 1 calc R U P A 1
C48 C 0.63513(7) 0.8276(5) 0.0701(3) 0.0344(3) Uani 0.6 1 d . . P A 1
H48 H 0.6219 0.8128 0.0296 0.041 Uiso 0.6 1 calc R U P A 1
C49 C 0.63731(8) 0.9341(5) 0.1297(3) 0.0344(3) Uani 0.6 1 d . . P A 1
H49 H 0.6255 0.9914 0.1317 0.041 Uiso 0.6 1 calc R U P A 1
C44B C 0.64786(11) 0.9765(7) 0.1678(4) 0.0344(3) Uani 0.4 1 d . . P B 2
H44B H 0.6433 1.0562 0.1943 0.041 Uiso 0.4 1 calc R U P B 2
C45B C 0.66839(12) 0.9309(7) 0.1961(4) 0.0344(3) Uani 0.4 1 d . . P B 2
H45B H 0.6780 0.9803 0.2410 0.041 Uiso 0.4 1 calc R U P B 2
C46B C 0.67516(10) 0.8112(8) 0.1584(5) 0.0344(3) Uani 0.4 1 d . . P B 2
H46B H 0.6893 0.7794 0.1768 0.041 Uiso 0.4 1 calc R U P B 2
C47B C 0.66000(11) 0.7384(7) 0.0914(4) 0.0344(3) Uani 0.4 1 d . . P B 2
H47B H 0.6638 0.6555 0.0662 0.041 Uiso 0.4 1 calc R U P B 2
C48B C 0.63970(12) 0.7918(7) 0.0644(5) 0.0344(3) Uani 0.4 1 d . . P B 2
H48B H 0.6296 0.7465 0.0189 0.041 Uiso 0.4 1 calc R U P B 2
C49B C 0.63417(11) 0.9083(8) 0.1026(4) 0.0344(3) Uani 0.4 1 d . . P B 2
H49B H 0.6202 0.9430 0.0829 0.041 Uiso 0.4 1 calc R U P B 2
N1 N 0.60396(2) 0.61851(14) 0.51132(9) 0.0139(3) Uani 1 1 d . . . . .
N2 N 0.63183(2) 0.63447(14) 0.45477(9) 0.0133(3) Uani 1 1 d . . . . .
N3 N 0.57635(2) 0.48012(14) 0.45693(9) 0.0130(3) Uani 1 1 d . . . . .
N4 N 0.66639(2) 0.60962(14) 0.44317(10) 0.0149(3) Uani 1 1 d . . . . .
O1 O 0.55066(2) 0.01670(14) 0.25136(10) 0.0281(3) Uani 1 1 d . . . . .
O2 O 0.52486(2) 0.16487(15) 0.19447(11) 0.0328(3) Uani 1 1 d . . . . .
O3 O 0.59317(2) 0.10568(13) 0.21866(8) 0.0207(3) Uani 1 1 d . . . . .
O4 O 0.59775(2) 0.07532(14) 0.37046(9) 0.0246(3) Uani 1 1 d . . . . .
Cl1 Cl 0.62094(2) 0.36288(5) 0.29007(3) 0.02899(11) Uani 1 1 d . . . . .
Pt1 Pt 0.59566(2) 0.42052(2) 0.37085(2) 0.01190(2) 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'
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 C1 N1 103.56(13) . . ?
N2 C1 Pt1 143.70(12) . . ?
N1 C1 Pt1 112.31(11) . . ?
C3 C2 N1 105.06(14) . . ?
C3 C2 H2 127.5 . . ?
N1 C2 H2 127.5 . . ?
C2 C3 N2 108.01(14) . . ?
C2 C3 H3 126.0 . . ?
N2 C3 H3 126.0 . . ?
N3 C4 N1 114.41(14) . . ?
N3 C4 C5 128.19(15) . . ?
N1 C4 C5 117.40(15) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 123.53(15) . . ?
C11 C6 N3 118.15(15) . . ?
C7 C6 N3 118.32(15) . . ?
C8 C7 C6 116.62(16) . . ?
C8 C7 C12 122.15(16) . . ?
C6 C7 C12 121.23(15) . . ?
C9 C8 C7 121.45(17) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 120.37(17) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 121.12(17) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C6 116.88(16) . . ?
C10 C11 C15 119.89(16) . . ?
C6 C11 C15 123.20(15) . . ?
C7 C12 C13 111.81(15) . . ?
C7 C12 C14 112.84(15) . . ?
C13 C12 C14 109.87(16) . . ?
C7 C12 H12 107.3 . . ?
C13 C12 H12 107.3 . . ?
C14 C12 H12 107.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C16 110.84(16) . . ?
C11 C15 C17 112.37(16) . . ?
C16 C15 C17 110.05(17) . . ?
C11 C15 H15 107.8 . . ?
C16 C15 H15 107.8 . . ?
C17 C15 H15 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 N2 113.71(14) . . ?
N4 C18 C19 130.82(15) . . ?
N2 C18 C19 114.81(14) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 121.71(16) . . ?
C25 C20 N4 122.00(15) . . ?
C21 C20 N4 115.97(15) . . ?
C22 C21 C20 118.22(16) . . ?
C22 C21 C26 121.47(16) . . ?
C20 C21 C26 120.28(15) . . ?
C23 C22 C21 121.01(17) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 119.87(17) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 121.59(17) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C20 117.57(16) . . ?
C24 C25 C29 120.99(16) . . ?
C20 C25 C29 121.34(15) . . ?
C21 C26 C27 113.76(16) . . ?
C21 C26 C28 110.44(15) . . ?
C27 C26 C28 109.66(16) . . ?
C21 C26 H26 107.6 . . ?
C27 C26 H26 107.6 . . ?
C28 C26 H26 107.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 C31 110.56(15) . . ?
C25 C29 C30 113.80(16) . . ?
C31 C29 C30 109.68(17) . . ?
C25 C29 H29 107.5 . . ?
C31 C29 H29 107.5 . . ?
C30 C29 H29 107.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C36 118.01(15) . . ?
C33 C32 Pt1 128.62(13) . . ?
C36 C32 Pt1 113.32(11) . . ?
C32 C33 C34 122.93(16) . . ?
C32 C33 H33 118.5 . . ?
C34 C33 H33 118.5 . . ?
O1 C34 O2 122.18(17) . . ?
O1 C34 C33 127.42(17) . . ?
O2 C34 C33 110.40(15) . . ?
O2 C35 H35A 109.5 . . ?
O2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 O4 123.53(16) . . ?
O3 C36 C32 125.68(15) . . ?
O4 C36 C32 110.64(14) . . ?
O4 C37 H37A 109.5 . . ?
O4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 C39 120.0(2) . . ?
C43 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.1(2) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C39 119.6(3) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 120.3(3) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C43 C42 C41 120.0(2) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C38 119.9(2) . . ?
C42 C43 H43 120.0 . . ?
C38 C43 H43 120.0 . . ?
C49 C44 C45 120.4(4) . . ?
C49 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 118.4(4) . . ?
C46 C45 H45 120.8 . . ?
C44 C45 H45 120.8 . . ?
C47 C46 C45 119.7(4) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C48 C47 C46 120.4(4) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C49 C48 C47 120.8(5) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C48 C49 C44 120.3(5) . . ?
C48 C49 H49 119.9 . . ?
C44 C49 H49 119.9 . . ?
C49B C44B C45B 120.3(7) . . ?
C49B C44B H44B 119.9 . . ?
C45B C44B H44B 119.9 . . ?
C44B C45B C46B 120.2(6) . . ?
C44B C45B H45B 119.9 . . ?
C46B C45B H45B 119.9 . . ?
C45B C46B C47B 118.1(6) . . ?
C45B C46B H46B 120.9 . . ?
C47B C46B H46B 120.9 . . ?
C48B C47B C46B 118.7(7) . . ?
C48B C47B H47B 120.6 . . ?
C46B C47B H47B 120.6 . . ?
C49B C48B C47B 120.4(7) . . ?
C49B C48B H48B 119.8 . . ?
C47B C48B H48B 119.8 . . ?
C44B C49B C48B 122.2(7) . . ?
C44B C49B H49B 118.9 . . ?
C48B C49B H49B 118.9 . . ?
C1 N1 C4 117.99(14) . . ?
C1 N1 C2 112.33(14) . . ?
C4 N1 C2 129.67(14) . . ?
C1 N2 C3 111.04(13) . . ?
C1 N2 C18 129.43(14) . . ?
C3 N2 C18 119.35(13) . . ?
C4 N3 C6 117.35(14) . . ?
C4 N3 Pt1 116.34(11) . . ?
C6 N3 Pt1 126.30(10) . . ?
C18 N4 C20 122.04(14) . . ?
C34 O2 C35 115.54(16) . . ?
C36 O4 C37 114.44(15) . . ?
C1 Pt1 N3 78.55(6) . . ?
C1 Pt1 C32 174.60(6) . . ?
N3 Pt1 C32 97.29(6) . . ?
C1 Pt1 Cl1 94.68(5) . . ?
N3 Pt1 Cl1 172.25(4) . . ?
C32 Pt1 Cl1 89.22(5) . . ?
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
C1 N2 1.348(2) . ?
C1 N1 1.373(2) . ?
C1 Pt1 2.0112(16) . ?
C2 C3 1.340(2) . ?
C2 N1 1.399(2) . ?
C2 H2 0.9500 . ?
C3 N2 1.404(2) . ?
C3 H3 0.9500 . ?
C4 N3 1.291(2) . ?
C4 N1 1.391(2) . ?
C4 C5 1.487(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.402(2) . ?
C6 C7 1.405(2) . ?
C6 N3 1.444(2) . ?
C7 C8 1.393(2) . ?
C7 C12 1.520(2) . ?
C8 C9 1.383(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(2) . ?
C10 H10 0.9500 . ?
C11 C15 1.526(3) . ?
C12 C13 1.534(3) . ?
C12 C14 1.536(3) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.528(3) . ?
C15 C17 1.534(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N4 1.261(2) . ?
C18 N2 1.459(2) . ?
C18 C19 1.495(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.406(2) . ?
C20 C21 1.408(2) . ?
C20 N4 1.433(2) . ?
C21 C22 1.392(2) . ?
C21 C26 1.519(2) . ?
C22 C23 1.387(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(2) . ?
C24 H24 0.9500 . ?
C25 C29 1.515(2) . ?
C26 C27 1.525(3) . ?
C26 C28 1.530(3) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.521(3) . ?
C29 C30 1.528(3) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.336(2) . ?
C32 C36 1.496(2) . ?
C32 Pt1 2.0764(16) . ?
C33 C34 1.480(2) . ?
C33 H33 0.9500 . ?
C34 O1 1.204(2) . ?
C34 O2 1.357(2) . ?
C35 O2 1.439(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O3 1.205(2) . ?
C36 O4 1.346(2) . ?
C37 O4 1.439(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C43 1.380(3) . ?
C38 C39 1.383(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.376(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.374(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C49 1.366(6) . ?
C44 C45 1.419(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.400(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.383(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.379(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.363(6) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C44B C49B 1.352(9) . ?
C44B C45B 1.379(9) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.410(10) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.439(9) . ?
C46B H46B 0.9500 . ?
C47B C48B 1.390(9) . ?
C47B H47B 0.9500 . ?
C48B C49B 1.359(10) . ?
C48B H48B 0.9500 . ?
C49B H49B 0.9500 . ?
N3 Pt1 2.0469(13) . ?
Cl1 Pt1 2.2852(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
_geom_torsion_publ_flag
N1 C2 C3 N2 0.53(19) . . . . ?
C11 C6 C7 C8 -1.9(2) . . . . ?
N3 C6 C7 C8 179.11(15) . . . . ?
C11 C6 C7 C12 178.33(16) . . . . ?
N3 C6 C7 C12 -0.7(2) . . . . ?
C6 C7 C8 C9 1.3(3) . . . . ?
C12 C7 C8 C9 -178.91(18) . . . . ?
C7 C8 C9 C10 0.2(3) . . . . ?
C8 C9 C10 C11 -1.3(3) . . . . ?
C9 C10 C11 C6 0.7(3) . . . . ?
C9 C10 C11 C15 179.02(18) . . . . ?
C7 C6 C11 C10 0.9(3) . . . . ?
N3 C6 C11 C10 179.90(15) . . . . ?
C7 C6 C11 C15 -177.34(16) . . . . ?
N3 C6 C11 C15 1.7(2) . . . . ?
C8 C7 C12 C13 -91.6(2) . . . . ?
C6 C7 C12 C13 88.2(2) . . . . ?
C8 C7 C12 C14 32.8(2) . . . . ?
C6 C7 C12 C14 -147.38(16) . . . . ?
C10 C11 C15 C16 -71.0(2) . . . . ?
C6 C11 C15 C16 107.2(2) . . . . ?
C10 C11 C15 C17 52.6(2) . . . . ?
C6 C11 C15 C17 -129.19(19) . . . . ?
C25 C20 C21 C22 1.6(3) . . . . ?
N4 C20 C21 C22 175.30(16) . . . . ?
C25 C20 C21 C26 179.64(16) . . . . ?
N4 C20 C21 C26 -6.7(2) . . . . ?
C20 C21 C22 C23 0.0(3) . . . . ?
C26 C21 C22 C23 -178.02(18) . . . . ?
C21 C22 C23 C24 -1.1(3) . . . . ?
C22 C23 C24 C25 0.6(3) . . . . ?
C23 C24 C25 C20 0.9(3) . . . . ?
C23 C24 C25 C29 -175.56(18) . . . . ?
C21 C20 C25 C24 -2.1(3) . . . . ?
N4 C20 C25 C24 -175.36(16) . . . . ?
C21 C20 C25 C29 174.44(16) . . . . ?
N4 C20 C25 C29 1.1(3) . . . . ?
C22 C21 C26 C27 -27.4(3) . . . . ?
C20 C21 C26 C27 154.60(18) . . . . ?
C22 C21 C26 C28 96.4(2) . . . . ?
C20 C21 C26 C28 -81.6(2) . . . . ?
C24 C25 C29 C31 92.0(2) . . . . ?
C20 C25 C29 C31 -84.4(2) . . . . ?
C24 C25 C29 C30 -32.0(2) . . . . ?
C20 C25 C29 C30 151.63(18) . . . . ?
C36 C32 C33 C34 7.0(2) . . . . ?
Pt1 C32 C33 C34 -175.84(12) . . . . ?
C32 C33 C34 O1 19.5(3) . . . . ?
C32 C33 C34 O2 -161.58(16) . . . . ?
C33 C32 C36 O3 73.7(2) . . . . ?
Pt1 C32 C36 O3 -103.94(18) . . . . ?
C33 C32 C36 O4 -110.65(17) . . . . ?
Pt1 C32 C36 O4 71.74(16) . . . . ?
C43 C38 C39 C40 0.3(4) . . . . ?
C38 C39 C40 C41 0.1(4) . . . . ?
C39 C40 C41 C42 -0.7(4) . . . . ?
C40 C41 C42 C43 1.0(4) . . . . ?
C41 C42 C43 C38 -0.6(4) . . . . ?
C39 C38 C43 C42 0.0(4) . . . . ?
C49 C44 C45 C46 1.3(5) . . . . ?
C44 C45 C46 C47 0.7(5) . . . . ?
C45 C46 C47 C48 -1.4(5) . . . . ?
C46 C47 C48 C49 0.2(6) . . . . ?
C47 C48 C49 C44 1.9(6) . . . . ?
C45 C44 C49 C48 -2.6(6) . . . . ?
C49B C44B C45B C46B -1.3(8) . . . . ?
C44B C45B C46B C47B -0.8(8) . . . . ?
C45B C46B C47B C48B 2.4(8) . . . . ?
C46B C47B C48B C49B -1.9(9) . . . . ?
C45B C44B C49B C48B 1.8(9) . . . . ?
C47B C48B C49B C44B -0.2(9) . . . . ?
N2 C1 N1 C4 180.00(14) . . . . ?
Pt1 C1 N1 C4 -5.69(19) . . . . ?
N2 C1 N1 C2 0.28(19) . . . . ?
Pt1 C1 N1 C2 174.59(11) . . . . ?
N3 C4 N1 C1 1.7(2) . . . . ?
C5 C4 N1 C1 -177.94(15) . . . . ?
N3 C4 N1 C2 -178.67(16) . . . . ?
C5 C4 N1 C2 1.7(3) . . . . ?
C3 C2 N1 C1 -0.5(2) . . . . ?
C3 C2 N1 C4 179.80(17) . . . . ?
N1 C1 N2 C3 0.07(18) . . . . ?
Pt1 C1 N2 C3 -171.03(16) . . . . ?
N1 C1 N2 C18 -174.85(15) . . . . ?
Pt1 C1 N2 C18 14.1(3) . . . . ?
C2 C3 N2 C1 -0.4(2) . . . . ?
C2 C3 N2 C18 175.10(15) . . . . ?
N4 C18 N2 C1 -130.51(18) . . . . ?
C19 C18 N2 C1 57.8(2) . . . . ?
N4 C18 N2 C3 54.9(2) . . . . ?
C19 C18 N2 C3 -116.76(17) . . . . ?
N1 C4 N3 C6 -175.56(14) . . . . ?
C5 C4 N3 C6 4.0(3) . . . . ?
N1 C4 N3 Pt1 3.25(19) . . . . ?
C5 C4 N3 Pt1 -177.19(15) . . . . ?
C11 C6 N3 C4 78.1(2) . . . . ?
C7 C6 N3 C4 -102.84(18) . . . . ?
C11 C6 N3 Pt1 -100.58(16) . . . . ?
C7 C6 N3 Pt1 78.48(17) . . . . ?
N2 C18 N4 C20 -169.60(14) . . . . ?
C19 C18 N4 C20 0.4(3) . . . . ?
C25 C20 N4 C18 -73.9(2) . . . . ?
C21 C20 N4 C18 112.39(18) . . . . ?
O1 C34 O2 C35 -1.7(3) . . . . ?
C33 C34 O2 C35 179.33(18) . . . . ?
O3 C36 O4 C37 -1.1(3) . . . . ?
C32 C36 O4 C37 -176.84(18) . . . . ?
