#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:01:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178734 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/45/4084502.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_4084502
loop_
_publ_author_name
'Rivada-Wheelaghan, Orestes'
'Roselló-Merino, Marta'
'Díez, Josefina'
'Maya, Celia'
'López-Serrano, Joaquín'
'Conejero, Salvador'
_publ_section_title
;
 Formation of C--X Bonds through Stable Low-Electron-Count Cationic
 Platinum(IV) Alkyl Complexes Stabilized by N-Heterocyclic Carbenes
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5944
_journal_paper_doi               10.1021/om500881k
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C32 H12 B F24, C22 H39 Br2 N4 Pt, C H2 Cl2'
_chemical_formula_sum            'C55 H53 B Br2 Cl2 F24 N4 Pt'
_chemical_formula_weight         1662.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.7940(10)
_cell_angle_beta                 105.9380(10)
_cell_angle_gamma                91.1310(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6411(4)
_cell_length_b                   13.5475(4)
_cell_length_c                   19.5216(6)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.61
_cell_measurement_theta_min      2.36
_cell_volume                     3077.13(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26958
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    3.779
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
 X-ray Solutions, Madison, Wisconsin, USA.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.024
_refine_diff_density_min         -2.101
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         14888
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0540P)²+13.1758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                11981
_reflns_number_total             14888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500881k_si_002.cif
_cod_data_source_block           3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4084502--4084504.cif.
;
_cod_original_cell_volume        3077.13(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4084502
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.0000 1.0000 0.0000 0.01869(7) Uani 1 2 d S . .
Br1 Br -0.06121(4) 1.11296(4) 0.10031(3) 0.03195(12) Uani 1 1 d . A .
N1 N 0.2437(4) 1.0417(3) 0.1141(2) 0.0279(9) Uani 1 1 d . . .
N2 N 0.1451(4) 0.9125(4) 0.1162(2) 0.0307(10) Uani 1 1 d . . .
C1 C 0.1438(4) 0.9860(4) 0.0805(3) 0.0265(10) Uani 1 1 d . A .
C2 C 0.3032(5) 1.0036(5) 0.1700(3) 0.0364(13) Uani 1 1 d . A .
H2 H 0.3755 1.0296 0.2019 0.044 Uiso 1 1 calc R . .
C3 C 0.2421(5) 0.9244(5) 0.1714(3) 0.0360(12) Uani 1 1 d . A .
H3 H 0.2619 0.8834 0.2045 0.043 Uiso 1 1 calc R . .
C4 C 0.2938(6) 1.1340(5) 0.0981(4) 0.0514(15) Uani 1 1 d . A .
C5 C 0.2969(6) 1.1043(5) 0.0190(4) 0.0519(15) Uani 1 1 d . . .
H5A H 0.2232 1.0747 -0.0141 0.078 Uiso 1 1 calc R A .
H5B H 0.3499 1.0532 0.0124 0.078 Uiso 1 1 calc R . .
H5C H 0.3198 1.1656 0.0070 0.078 Uiso 1 1 calc R . .
C6 C 0.4182(6) 1.1581(6) 0.1438(5) 0.067(2) Uani 1 1 d . . .
H6A H 0.4506 1.2169 0.1336 0.101 Uiso 1 1 calc R A .
H6B H 0.4574 1.0977 0.1297 0.101 Uiso 1 1 calc R . .
H6C H 0.4247 1.1750 0.1970 0.101 Uiso 1 1 calc R . .
C7 C 0.2359(5) 1.2256(5) 0.1268(4) 0.0501(18) Uani 1 1 d . . .
H7A H 0.1558 1.2070 0.1084 0.075 Uiso 1 1 calc R A .
H7B H 0.2551 1.2829 0.1094 0.075 Uiso 1 1 calc R . .
H7C H 0.2593 1.2463 0.1813 0.075 Uiso 1 1 calc R . .
C8 C 0.0558(5) 0.8317(5) 0.0974(3) 0.0515(18) Uani 1 1 d D A .
C9A C -0.0452(10) 0.8714(9) 0.0501(8) 0.0514(15) Uani 0.50 1 d PDU A 1
H9A1 H -0.0935 0.8988 0.0817 0.062 Uiso 0.50 1 calc PR A 1
H9A2 H -0.0883 0.8122 0.0088 0.062 Uiso 0.50 1 calc PR A 1
C10A C 0.0681(12) 0.7338(8) 0.0385(8) 0.0519(15) Uani 0.50 1 d PDU A 1
H10A H 0.0949 0.7536 0.0011 0.078 Uiso 0.50 1 calc PR A 1
H10B H -0.0038 0.6927 0.0144 0.078 Uiso 0.50 1 calc PR A 1
H10C H 0.1211 0.6929 0.0626 0.078 Uiso 0.50 1 calc PR A 1
C11A C 0.0258(15) 0.8145(13) 0.1633(7) 0.067(2) Uani 0.50 1 d PDU A 1
H11A H 0.0770 0.7704 0.1852 0.101 Uiso 0.50 1 calc PR A 1
H11B H -0.0499 0.7810 0.1470 0.101 Uiso 0.50 1 calc PR A 1
H11C H 0.0309 0.8810 0.2006 0.101 Uiso 0.50 1 calc PR A 1
C9B C -0.0180(13) 0.8114(16) 0.0183(6) 0.100(6) Uani 0.50 1 d PDU A 2
H9B1 H -0.0596 0.8709 0.0141 0.151 Uiso 0.50 1 calc PR A 2
H9B2 H -0.0698 0.7499 0.0056 0.151 Uiso 0.50 1 calc PR A 2
H9B3 H 0.0275 0.8003 -0.0159 0.151 Uiso 0.50 1 calc PR A 2
C10B C 0.1145(13) 0.7369(10) 0.1080(10) 0.104(6) Uani 0.50 1 d PDU A 2
H10D H 0.1693 0.7261 0.0803 0.156 Uiso 0.50 1 calc PR A 2
H10E H 0.0602 0.6761 0.0896 0.156 Uiso 0.50 1 calc PR A 2
H10F H 0.1518 0.7478 0.1610 0.156 Uiso 0.50 1 calc PR A 2
C11B C -0.0112(10) 0.8611(11) 0.1531(7) 0.050(3) Uani 0.50 1 d PDU A 2
H11D H 0.0393 0.8837 0.2038 0.074 Uiso 0.50 1 calc PR A 2
H11E H -0.0606 0.8011 0.1479 0.074 Uiso 0.50 1 calc PR A 2
H11F H -0.0551 0.9172 0.1434 0.074 Uiso 0.50 1 calc PR A 2
Pt2 Pt 0.5000 1.0000 0.5000 0.02259(7) Uani 1 2 d S . .
Br2 Br 0.38453(4) 1.03171(4) 0.38639(3) 0.03076(12) Uani 1 1 d . B .
N3 N 0.3174(4) 0.8224(4) 0.4730(3) 0.0364(11) Uani 1 1 d . . .
N4 N 0.4346(4) 0.7719(4) 0.4131(2) 0.0405(12) Uani 1 1 d . . .
C12 C 0.4118(5) 0.8531(4) 0.4627(3) 0.0374(13) Uani 1 1 d . B .
C13 C 0.2789(5) 0.7244(5) 0.4282(3) 0.0390(14) Uani 1 1 d . B .
H13 H 0.2126 0.6863 0.4243 0.047 Uiso 1 1 calc R . .
C14 C 0.3520(6) 0.6925(5) 0.3909(3) 0.0419(14) Uani 1 1 d . B .
H14 H 0.3477 0.6273 0.3557 0.050 Uiso 1 1 calc R . .
C15 C 0.2546(7) 0.8800(6) 0.5256(4) 0.066(2) Uani 1 1 d . B .
C16 C 0.1669(9) 0.7968(9) 0.5340(6) 0.093(3) Uani 1 1 d . . .
H16A H 0.1261 0.8327 0.5678 0.139 Uiso 1 1 calc R B .
H16B H 0.2073 0.7450 0.5541 0.139 Uiso 1 1 calc R . .
H16C H 0.1149 0.7627 0.4851 0.139 Uiso 1 1 calc R . .
C17 C 0.3245(7) 0.9090(8) 0.6046(5) 0.073(2) Uani 1 1 d . . .
H17A H 0.3876 0.9575 0.6113 0.109 Uiso 1 1 calc R B .
H17B H 0.3514 0.8470 0.6173 0.109 Uiso 1 1 calc R . .
H17C H 0.2804 0.9415 0.6372 0.109 Uiso 1 1 calc R . .
C18 C 0.1829(7) 0.9472(9) 0.4902(7) 0.091(3) Uani 1 1 d . . .
H18A H 0.1465 0.9878 0.5253 0.136 Uiso 1 1 calc R B .
H18B H 0.1268 0.9049 0.4457 0.136 Uiso 1 1 calc R . .
H18C H 0.2276 0.9938 0.4761 0.136 Uiso 1 1 calc R . .
C19 C 0.5321(7) 0.7630(6) 0.3844(3) 0.090(4) Uani 1 1 d D B .
C20A C 0.5974(12) 0.8696(9) 0.4362(6) 0.052(3) Uani 0.50 1 d PDU B 1
H20A H 0.6305 0.9007 0.4055 0.062 Uiso 0.50 1 calc PR B 1
H20B H 0.6594 0.8548 0.4745 0.062 Uiso 0.50 1 calc PR B 1
C21A C 0.5790(14) 0.6581(13) 0.3769(11) 0.098(5) Uani 0.50 1 d PDU B 1
H21A H 0.6209 0.6539 0.4262 0.147 Uiso 0.50 1 calc PR B 1
H21B H 0.6280 0.6507 0.3450 0.147 Uiso 0.50 1 calc PR B 1
H21C H 0.5181 0.6027 0.3546 0.147 Uiso 0.50 1 calc PR B 1
C22A C 0.4918(9) 0.7885(7) 0.3085(4) 0.024(2) Uani 0.50 1 d PDU B 1
H22A H 0.4329 0.7359 0.2739 0.036 Uiso 0.50 1 calc PR B 1
H22B H 0.5538 0.7896 0.2876 0.036 Uiso 0.50 1 calc PR B 1
H22C H 0.4633 0.8562 0.3166 0.036 Uiso 0.50 1 calc PR B 1
C20B C 0.6496(10) 0.7846(13) 0.4407(9) 0.093(3) Uani 0.50 1 d PDU B 2
H20C H 0.6597 0.8553 0.4735 0.139 Uiso 0.50 1 calc PR B 2
H20D H 0.7052 0.7762 0.4136 0.139 Uiso 0.50 1 calc PR B 2
H20E H 0.6583 0.7361 0.4705 0.139 Uiso 0.50 1 calc PR B 2
C21B C 0.5475(14) 0.7996(13) 0.3203(7) 0.073(2) Uani 0.50 1 d PDU B 2
H21D H 0.4751 0.7989 0.2851 0.109 Uiso 0.50 1 calc PR B 2
H21E H 0.5925 0.7536 0.2948 0.109 Uiso 0.50 1 calc PR B 2
H21F H 0.5848 0.8699 0.3397 0.109 Uiso 0.50 1 calc PR B 2
C22B C 0.5248(14) 0.6411(9) 0.3512(9) 0.091(3) Uani 0.50 1 d PDU B 2
H22D H 0.5436 0.6095 0.3921 0.136 Uiso 0.50 1 calc PR B 2
H22E H 0.5770 0.6239 0.3218 0.136 Uiso 0.50 1 calc PR B 2
H22F H 0.4495 0.6147 0.3195 0.136 Uiso 0.50 1 calc PR B 2
B1 B 0.2227(4) 0.6407(4) 0.7404(3) 0.0156(9) Uani 1 1 d . . .
C23 C 0.1295(4) 0.5510(3) 0.7348(2) 0.0171(8) Uani 1 1 d . . .
C24 C 0.1448(4) 0.4474(3) 0.7062(2) 0.0196(9) Uani 1 1 d . . .
H24 H 0.2057 0.4316 0.6869 0.024 Uiso 1 1 calc R . .
C25 C 0.0738(4) 0.3667(3) 0.7051(2) 0.0203(9) Uani 1 1 d . . .
C26 C -0.0161(4) 0.3859(4) 0.7318(3) 0.0256(10) Uani 1 1 d . . .
H26 H -0.0656 0.3309 0.7300 0.031 Uiso 1 1 calc R . .
C27 C -0.0326(4) 0.4873(4) 0.7612(3) 0.0249(10) Uani 1 1 d . . .
C28 C 0.0391(4) 0.5685(4) 0.7633(2) 0.0200(9) Uani 1 1 d . . .
H28 H 0.0262 0.6374 0.7847 0.024 Uiso 1 1 calc R . .
C29 C 0.0962(5) 0.2592(4) 0.6724(3) 0.0293(11) Uani 1 1 d . . .
C30 C -0.1289(5) 0.5108(5) 0.7910(3) 0.0373(13) Uani 1 1 d . . .
C31 C 0.2688(4) 0.6089(3) 0.6673(2) 0.0165(8) Uani 1 1 d . . .
C32 C 0.1993(4) 0.5553(4) 0.5972(2) 0.0205(9) Uani 1 1 d . . .
H32 H 0.1249 0.5343 0.5925 0.025 Uiso 1 1 calc R . .
C33 C 0.2355(4) 0.5314(4) 0.5336(2) 0.0229(9) Uani 1 1 d . . .
C34 C 0.3426(4) 0.5606(4) 0.5377(3) 0.0253(10) Uani 1 1 d . . .
H34 H 0.3680 0.5430 0.4949 0.030 Uiso 1 1 calc R . .
C35 C 0.4122(4) 0.6166(4) 0.6068(3) 0.0218(9) Uani 1 1 d . . .
C36 C 0.3755(4) 0.6399(3) 0.6696(2) 0.0186(8) Uani 1 1 d . . .
H36 H 0.4251 0.6784 0.7159 0.022 Uiso 1 1 calc R . .
C37 C 0.1546(4) 0.4755(5) 0.4601(3) 0.0357(13) Uani 1 1 d . . .
C38 C 0.5302(4) 0.6471(5) 0.6141(3) 0.0362(13) Uani 1 1 d . . .
C39 C 0.1780(4) 0.7529(3) 0.7400(2) 0.0171(8) Uani 1 1 d . . .
C40 C 0.0702(4) 0.7662(4) 0.7036(3) 0.0231(9) Uani 1 1 d . . .
H40 H 0.0166 0.7079 0.6817 0.028 Uiso 1 1 calc R . .
C41 C 0.0390(4) 0.8621(4) 0.6986(3) 0.0288(11) Uani 1 1 d . . .
C42 C 0.1146(4) 0.9493(4) 0.7291(3) 0.0284(11) Uani 1 1 d . . .
H42 H 0.0932 1.0147 0.7247 0.034 Uiso 1 1 calc R . .
C43 C 0.2220(4) 0.9386(4) 0.7661(3) 0.0257(10) Uani 1 1 d . C .
C44 C 0.2525(4) 0.8424(3) 0.7713(3) 0.0197(9) Uani 1 1 d . . .
H44 H 0.3268 0.8370 0.7970 0.024 Uiso 1 1 calc R . .
C45 C -0.0778(5) 0.8724(4) 0.6585(4) 0.0447(16) Uani 1 1 d . . .
C46 C 0.3052(5) 1.0312(4) 0.8021(4) 0.0358(12) Uani 1 1 d . . .
C47 C 0.3199(3) 0.6462(3) 0.8170(2) 0.0170(8) Uani 1 1 d . . .
C48 C 0.3232(4) 0.7131(3) 0.8859(2) 0.0200(9) Uani 1 1 d . . .
H48 H 0.2693 0.7608 0.8884 0.024 Uiso 1 1 calc R . .
C49 C 0.4030(4) 0.7126(4) 0.9511(2) 0.0228(9) Uani 1 1 d . . .
C50 C 0.4829(4) 0.6440(4) 0.9502(2) 0.0237(10) Uani 1 1 d . . .
H50 H 0.5379 0.6441 0.9945 0.028 Uiso 1 1 calc R . .
C51 C 0.4795(4) 0.5753(4) 0.8822(3) 0.0248(10) Uani 1 1 d . D .
C52 C 0.4002(4) 0.5763(4) 0.8176(2) 0.0217(9) Uani 1 1 d . . .
H52 H 0.4000 0.5280 0.7720 0.026 Uiso 1 1 calc R . .
C53 C 0.4030(5) 0.7878(5) 1.0225(3) 0.0377(13) Uani 1 1 d . . .
C54 C 0.5641(6) 0.5003(5) 0.8790(3) 0.0422(15) Uani 1 1 d . . .
F1 F 0.2030(3) 0.2437(3) 0.6963(2) 0.0589(11) Uani 1 1 d D . .
F2 F 0.0754(4) 0.2346(3) 0.59839(18) 0.0543(11) Uani 1 1 d D . .
F3 F 0.0383(4) 0.1886(3) 0.6862(2) 0.0578(11) Uani 1 1 d D . .
F4A F -0.1777(4) 0.4272(3) 0.7992(3) 0.0835(17) Uani 1 1 d . . .
F5A F -0.1017(3) 0.5786(3) 0.85772(19) 0.0450(9) Uani 1 1 d . . .
F6A F -0.2063(3) 0.5487(5) 0.7480(2) 0.0743(15) Uani 1 1 d . . .
F7 F 0.0869(3) 0.4029(3) 0.46480(18) 0.0467(9) Uani 1 1 d D . .
F8 F 0.2022(3) 0.4341(4) 0.4092(2) 0.094(2) Uani 1 1 d D . .
F9 F 0.0866(3) 0.5404(3) 0.4331(2) 0.0534(10) Uani 1 1 d D . .
F10 F 0.5958(3) 0.5776(4) 0.6337(2) 0.0639(13) Uani 1 1 d D . .
F11 F 0.5449(3) 0.6539(4) 0.5503(2) 0.0614(12) Uani 1 1 d D . .
F12 F 0.5695(3) 0.7368(3) 0.6647(2) 0.0626(12) Uani 1 1 d D . .
F13 F -0.1509(3) 0.8145(4) 0.6708(4) 0.105(2) Uani 1 1 d D . .
F14 F -0.0979(4) 0.8413(4) 0.5846(3) 0.0941(19) Uani 1 1 d D . .
F15 F -0.1035(4) 0.9670(3) 0.6737(3) 0.101(2) Uani 1 1 d D . .
F16A F 0.2825(6) 1.1022(5) 0.7679(6) 0.095(4) Uani 0.742(10) 1 d P C 1
F17A F 0.3070(10) 1.0740(9) 0.8695(5) 0.151(6) Uani 0.742(10) 1 d P C 1
F18A F 0.4043(4) 1.0108(4) 0.8006(5) 0.088(3) Uani 0.742(10) 1 d P C 1
F16B F 0.3808(10) 1.0242(9) 0.8653(7) 0.025(3) Uiso 0.258(10) 1 d P C 2
F17B F 0.3620(16) 1.0536(15) 0.7611(10) 0.058(5) Uiso 0.258(10) 1 d P C 2
F18B F 0.2671(13) 1.1151(12) 0.8268(10) 0.043(4) Uiso 0.258(10) 1 d P C 2
F19 F 0.4213(5) 0.8835(3) 1.0231(2) 0.099(2) Uani 1 1 d D . .
F20 F 0.3099(4) 0.7805(6) 1.0362(3) 0.188(5) Uani 1 1 d D . .
F21 F 0.4785(4) 0.7785(3) 1.08124(18) 0.0561(11) Uani 1 1 d D . .
F22A F 0.6408(10) 0.5260(10) 0.8619(12) 0.181(10) Uani 0.678(11) 1 d P D 1
F23A F 0.5901(6) 0.4679(5) 0.9418(4) 0.054(2) Uani 0.678(11) 1 d P D 1
F24A F 0.5134(7) 0.4049(6) 0.8336(5) 0.093(4) Uani 0.678(11) 1 d P D 1
F22B F 0.5583(13) 0.4259(13) 0.8974(11) 0.063(4) Uiso 0.322(11) 1 d P D 2
F23B F 0.5778(10) 0.4597(10) 0.8107(6) 0.038(3) Uiso 0.322(11) 1 d P D 2
F24B F 0.6722(10) 0.5491(9) 0.9166(6) 0.032(3) Uiso 0.322(11) 1 d P D 2
C55 C 0.7795(5) 0.5270(5) 0.0894(3) 0.0402(14) Uani 1 1 d . . .
H55A H 0.8100 0.5059 0.1351 0.048 Uiso 1 1 calc R . .
H55B H 0.7143 0.4779 0.0576 0.048 Uiso 1 1 calc R . .
Cl1 Cl 0.87751(16) 0.52016(16) 0.04275(12) 0.0646(5) Uani 1 1 d . . .
Cl2 Cl 0.73681(13) 0.65171(13) 0.11414(9) 0.0502(4) 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
Cl Cl 0.1484 0.1585 '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
C1 Pt1 C1 179.998(1) . 2_575
C1 Pt1 C9A 73.0(3) . .
C1 Pt1 C9A 107.0(3) 2_575 .
C1 Pt1 C9A 107.0(3) . 2_575
C1 Pt1 C9A 73.0(3) 2_575 2_575
C9A Pt1 C9A 179.999(1) . 2_575
C1 Pt1 Br1 91.39(13) . 2_575
C1 Pt1 Br1 88.61(13) 2_575 2_575
C9A Pt1 Br1 97.2(4) . 2_575
C9A Pt1 Br1 82.8(4) 2_575 2_575
C1 Pt1 Br1 88.61(13) . .
C1 Pt1 Br1 91.39(13) 2_575 .
C9A Pt1 Br1 82.8(4) . .
C9A Pt1 Br1 97.2(4) 2_575 .
Br1 Pt1 Br1 180.0 2_575 .
C1 N1 C2 109.9(4) . .
C1 N1 C4 129.9(5) . .
C2 N1 C4 120.2(5) . .
C1 N2 C3 110.7(5) . .
C1 N2 C8 124.5(5) . .
C3 N2 C8 124.8(5) . .
N1 C1 N2 104.4(4) . .
N1 C1 Pt1 134.7(4) . .
N2 C1 Pt1 120.6(4) . .
C3 C2 N1 107.9(5) . .
C2 C3 N2 107.1(5) . .
C5 C4 C7 120.1(7) . .
C5 C4 N1 109.7(5) . .
C7 C4 N1 106.8(6) . .
C5 C4 C6 103.5(7) . .
C7 C4 C6 107.1(5) . .
N1 C4 C6 109.2(6) . .
N2 C8 C11A 114.7(8) . .
N2 C8 C9B 112.2(9) . .
C11A C8 C9B 128.0(11) . .
N2 C8 C11B 109.1(7) . .
C11A C8 C11B 31.6(7) . .
C9B C8 C11B 110.9(6) . .
N2 C8 C10B 104.3(8) . .
C11A C8 C10B 77.5(9) . .
C9B C8 C10B 111.1(7) . .
C11B C8 C10B 108.9(6) . .
N2 C8 C10A 112.4(6) . .
C11A C8 C10A 116.0(10) . .
C9B C8 C10A 62.0(9) . .
C11B C8 C10A 137.2(9) . .
C10B C8 C10A 50.5(8) . .
N2 C8 C9A 103.8(7) . .
C11A C8 C9A 107.9(10) . .
C9B C8 C9A 38.3(8) . .
C11B C8 C9A 79.9(8) . .
C10B C8 C9A 145.5(9) . .
C10A C8 C9A 99.9(9) . .
C8 C9A Pt1 114.8(8) . .
C12 Pt2 C12 180.0(3) 2_676 .
C12 Pt2 C20A 68.2(3) 2_676 2_676
C12 Pt2 C20A 111.8(3) . 2_676
C12 Pt2 C20A 111.8(3) 2_676 .
C12 Pt2 C20A 68.2(3) . .
C20A Pt2 C20A 179.999(2) 2_676 .
C12 Pt2 Br2 87.18(15) 2_676 2_676
C12 Pt2 Br2 92.82(15) . 2_676
C20A Pt2 Br2 95.0(3) 2_676 2_676
C20A Pt2 Br2 85.0(3) . 2_676
C12 Pt2 Br2 92.82(15) 2_676 .
C12 Pt2 Br2 87.18(15) . .
C20A Pt2 Br2 85.0(3) 2_676 .
C20A Pt2 Br2 95.0(3) . .
Br2 Pt2 Br2 180.0 2_676 .
C12 N3 C13 110.3(5) . .
C12 N3 C15 129.3(6) . .
C13 N3 C15 120.5(6) . .
C12 N4 C14 109.9(5) . .
C12 N4 C19 128.0(5) . .
C14 N4 C19 122.1(5) . .
N3 C12 N4 105.6(5) . .
N3 C12 Pt2 129.9(5) . .
N4 C12 Pt2 123.9(4) . .
C14 C13 N3 107.2(5) . .
C13 C14 N4 107.0(5) . .
C18 C15 C17 125.6(8) . .
C18 C15 N3 109.5(7) . .
C17 C15 N3 111.4(6) . .
C18 C15 C16 103.5(7) . .
C17 C15 C16 96.0(8) . .
N3 C15 C16 108.5(6) . .
N4 C19 C21B 127.0(10) . .
N4 C19 C21A 114.4(8) . .
C21B C19 C21A 106.3(11) . .
N4 C19 C20B 118.9(8) . .
C21B C19 C20B 103.5(7) . .
C21A C19 C20B 74.0(10) . .
N4 C19 C22A 104.5(6) . .
C21B C19 C22A 25.3(7) . .
C21A C19 C22A 112.9(9) . .
C20B C19 C22A 128.7(8) . .
N4 C19 C20A 96.9(7) . .
C21B C19 C20A 85.6(8) . .
C21A C19 C20A 124.9(11) . .
C20B C19 C20A 51.1(8) . .
C22A C19 C20A 100.3(7) . .
N4 C19 C22B 100.3(8) . .
C21B C19 C22B 101.7(7) . .
C21A C19 C22B 26.5(8) . .
C20B C19 C22B 100.4(7) . .
C22A C19 C22B 97.3(8) . .
C20A C19 C22B 151.4(10) . .
C19 C20A Pt2 119.4(8) . .
C39 B1 C23 115.1(4) . .
C39 B1 C47 112.2(3) . .
C23 B1 C47 104.1(3) . .
C39 B1 C31 103.5(3) . .
C23 B1 C31 110.3(3) . .
C47 B1 C31 111.8(3) . .
C28 C23 C24 115.8(4) . .
C28 C23 B1 124.9(4) . .
C24 C23 B1 118.9(4) . .
C25 C24 C23 122.2(4) . .
C26 C25 C24 120.9(4) . .
C26 C25 C29 121.0(4) . .
C24 C25 C29 118.1(4) . .
C25 C26 C27 118.2(4) . .
C26 C27 C28 121.2(4) . .
C26 C27 C30 119.5(5) . .
C28 C27 C30 119.2(5) . .
C27 C28 C23 121.6(4) . .
F3 C29 F2 106.7(4) . .
F3 C29 F1 106.7(5) . .
F2 C29 F1 103.6(4) . .
F3 C29 C25 113.6(4) . .
F2 C29 C25 112.5(4) . .
F1 C29 C25 113.0(4) . .
F6A C30 F5A 106.4(5) . .
F6A C30 F4A 106.7(5) . .
F5A C30 F4A 105.0(5) . .
F6A C30 C27 112.4(5) . .
F5A C30 C27 113.1(4) . .
F4A C30 C27 112.7(5) . .
C36 C31 C32 115.7(4) . .
C36 C31 B1 122.8(4) . .
C32 C31 B1 121.3(4) . .
C31 C32 C33 122.3(4) . .
C34 C33 C32 120.9(4) . .
C34 C33 C37 120.3(4) . .
C32 C33 C37 118.8(4) . .
C33 C34 C35 117.7(4) . .
C36 C35 C34 120.9(4) . .
C36 C35 C38 119.6(4) . .
C34 C35 C38 119.4(4) . .
C35 C36 C31 122.5(4) . .
F8 C37 F7 108.5(5) . .
F8 C37 F9 106.4(5) . .
F7 C37 F9 104.4(4) . .
F8 C37 C33 113.1(4) . .
F7 C37 C33 113.0(5) . .
F9 C37 C33 110.9(5) . .
F12 C38 F10 107.0(5) . .
F12 C38 F11 107.3(5) . .
F10 C38 F11 105.4(5) . .
F12 C38 C35 112.6(5) . .
F10 C38 C35 111.4(5) . .
F11 C38 C35 112.7(4) . .
C40 C39 C44 115.9(4) . .
C40 C39 B1 124.0(4) . .
C44 C39 B1 119.7(4) . .
C41 C40 C39 121.9(4) . .
C40 C41 C42 121.2(5) . .
C40 C41 C45 119.9(5) . .
C42 C41 C45 118.9(5) . .
C43 C42 C41 118.2(4) . .
C42 C43 C44 120.3(4) . .
C42 C43 C46 119.9(4) . .
C44 C43 C46 119.7(4) . .
C43 C44 C39 122.5(4) . .
F15 C45 F13 108.4(6) . .
F15 C45 F14 105.1(5) . .
F13 C45 F14 103.9(5) . .
F15 C45 C41 113.4(5) . .
F13 C45 C41 113.0(5) . .
F14 C45 C41 112.3(6) . .
F18B C46 F17A 53.0(9) . .
F18B C46 F18A 131.4(9) . .
F17A C46 F18A 108.8(9) . .
F18B C46 F17B 103.8(12) . .
F17A C46 F17B 131.7(9) . .
F18A C46 F17B 51.0(9) . .
F18B C46 F16A 54.8(8) . .
F17A C46 F16A 105.8(8) . .
F18A C46 F16A 105.3(7) . .
F17B C46 F16A 56.3(10) . .
F18B C46 F16B 100.9(10) . .
F17A C46 F16B 52.4(8) . .
F18A C46 F16B 60.5(7) . .
F17B C46 F16B 106.1(11) . .
F16A C46 F16B 135.6(7) . .
F18B C46 C43 115.6(8) . .
F17A C46 C43 112.1(6) . .
F18A C46 C43 113.0(5) . .
F17B C46 C43 116.2(9) . .
F16A C46 C43 111.5(5) . .
F16B C46 C43 112.6(6) . .
C48 C47 C52 115.8(4) . .
C48 C47 B1 123.1(4) . .
C52 C47 B1 120.9(4) . .
C47 C48 C49 122.2(4) . .
C50 C49 C48 121.0(4) . .
C50 C49 C53 119.7(4) . .
C48 C49 C53 119.3(5) . .
C49 C50 C51 117.6(4) . .
C52 C51 C50 121.0(4) . .
C52 C51 C54 119.8(4) . .
C50 C51 C54 119.1(4) . .
C51 C52 C47 122.3(4) . .
F20 C53 F19 106.5(6) . .
F20 C53 F21 106.0(5) . .
F19 C53 F21 104.6(5) . .
F20 C53 C49 111.8(5) . .
F19 C53 C49 112.5(5) . .
F21 C53 C49 114.7(5) . .
F22B C54 F22A 122.9(10) . .
F22B C54 F23B 100.5(11) . .
F22A C54 F23B 56.8(10) . .
F22B C54 F23A 39.4(9) . .
F22A C54 F23A 115.1(10) . .
F23B C54 F23A 132.0(7) . .
F22B C54 F24A 53.9(10) . .
F22A C54 F24A 111.6(11) . .
F23B C54 F24A 58.2(7) . .
F23A C54 F24A 93.3(6) . .
F22B C54 F24B 106.2(10) . .
F22A C54 F24B 43.6(10) . .
F23B C54 F24B 98.2(8) . .
F23A C54 F24B 77.9(6) . .
F24A C54 F24B 138.5(7) . .
F22B C54 C51 122.0(10) . .
F22A C54 C51 114.9(6) . .
F23B C54 C51 115.1(6) . .
F23A C54 C51 110.5(5) . .
F24A C54 C51 109.3(5) . .
F24B C54 C51 111.7(7) . .
Cl1 C55 Cl2 112.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 2.102(5) .
Pt1 C1 2.102(5) 2_575
Pt1 C9A 2.349(14) .
Pt1 C9A 2.349(14) 2_575
Pt1 Br1 2.4540(5) 2_575
Pt1 Br1 2.4541(5) .
N1 C1 1.353(7) .
N1 C2 1.375(7) .
N1 C4 1.534(8) .
N2 C1 1.360(7) .
N2 C3 1.364(7) .
N2 C8 1.454(7) .
C2 C3 1.320(8) .
C4 C5 1.497(10) .
C4 C7 1.507(9) .
C4 C6 1.557(11) .
C8 C11A 1.510(9) .
C8 C9B 1.516(9) .
C8 C11B 1.530(8) .
C8 C10B 1.530(9) .
C8 C10A 1.544(8) .
C8 C9A 1.556(9) .
Pt2 C12 2.100(5) 2_676
Pt2 C12 2.100(5) .
Pt2 C20A 2.433(15) 2_676
Pt2 C20A 2.433(15) .
Pt2 Br2 2.4494(5) 2_676
Pt2 Br2 2.4494(5) .
N3 C12 1.340(8) .
N3 C13 1.368(7) .
N3 C15 1.526(10) .
N4 C12 1.347(8) .
N4 C14 1.374(7) .
N4 C19 1.482(9) .
C13 C14 1.336(9) .
C15 C18 1.468(10) .
C15 C17 1.492(11) .
C15 C16 1.637(14) .
C19 C21B 1.524(9) .
C19 C21A 1.537(9) .
C19 C20B 1.554(9) .
C19 C22A 1.564(8) .
C19 C20A 1.578(9) .
C19 C22B 1.592(9) .
B1 C39 1.634(6) .
B1 C23 1.637(7) .
B1 C47 1.637(6) .
B1 C31 1.641(6) .
C23 C28 1.401(6) .
C23 C24 1.401(6) .
C24 C25 1.393(6) .
C25 C26 1.376(7) .
C25 C29 1.489(7) .
C26 C27 1.381(7) .
C27 C28 1.395(7) .
C27 C30 1.493(7) .
C29 F3 1.321(6) .
C29 F2 1.340(6) .
C29 F1 1.343(7) .
C30 F6A 1.314(7) .
C30 F5A 1.321(6) .
C30 F4A 1.346(7) .
C31 C36 1.390(6) .
C31 C32 1.395(6) .
C32 C33 1.397(6) .
C33 C34 1.378(7) .
C33 C37 1.500(7) .
C34 C35 1.390(7) .
C35 C36 1.388(6) .
C35 C38 1.497(7) .
C37 F8 1.304(6) .
C37 F7 1.330(7) .
C37 F9 1.349(7) .
C38 F12 1.324(7) .
C38 F10 1.331(7) .
C38 F11 1.336(6) .
C39 C40 1.392(6) .
C39 C44 1.402(6) .
C40 C41 1.387(7) .
C41 C42 1.387(7) .
C41 C45 1.499(7) .
C42 C43 1.383(7) .
C43 C44 1.388(6) .
C43 C46 1.495(7) .
C45 F15 1.303(7) .
C45 F13 1.312(8) .
C45 F14 1.336(8) .
C46 F18B 1.268(16) .
C46 F17A 1.280(9) .
C46 F18A 1.294(8) .
C46 F17B 1.298(18) .
C46 F16A 1.307(8) .
C46 F16B 1.366(13) .
C47 C48 1.390(6) .
C47 C52 1.401(6) .
C48 C49 1.392(6) .
C49 C50 1.387(7) .
C49 C53 1.486(7) .
C50 C51 1.388(7) .
C51 C52 1.383(6) .
C51 C54 1.491(7) .
C53 F20 1.284(7) .
C53 F19 1.309(8) .
C53 F21 1.313(6) .
C54 F22B 1.164(16) .
C54 F22A 1.184(10) .
C54 F23B 1.359(13) .
C54 F23A 1.370(8) .
C54 F24A 1.377(10) .
C54 F24B 1.412(14) .
C55 Cl1 1.718(7) .
C55 Cl2 1.764(6) .
