#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:41:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180232 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/18/7111825.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_7111825
loop_
_publ_author_name
'Orestes Rivada-Wheelaghan'
'Manuel A. Ortuno'
'Sergio E. Garcia-Garrido'
'Josefina Diez'
'Pablo J. Alonso'
'Agusti Lledos'
'Salvador Conejero'
_publ_section_title
;
 A stable, mononuclear, cationic Pt(III) complex stabilised by bulky
 N-heterocyclic carbenes
;
_journal_name_full               Chem.Commun.
_journal_page_first              1299
_journal_paper_doi               10.1039/c3cc48553f
_journal_volume                  50
_journal_year                    2014
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C86 H84 I2 N4 Pt, B F24'
_chemical_formula_sum            'C86 H84 B F24 I2 N4 Pt'
_chemical_formula_weight         2089.27
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/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                 94.328(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.6292(2)
_cell_length_b                   21.8184(2)
_cell_length_c                   20.7055(2)
_cell_measurement_reflns_used    19660
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.4940
_cell_measurement_theta_min      2.9442
_cell_volume                     8842.42(15)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_molecular_graphics    'PLATON (Spek, 2007)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004(Burla, 2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.2640
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device
; 
165 mm Onyx CCD detector in κ-geometry diffractometer
;
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37621
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         74.66
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    9.286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4132
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.028
_refine_diff_density_max         2.214
_refine_diff_density_min         -1.900
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         17385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0758P)²+4.9860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1311
_reflns_number_gt                14372
_reflns_number_total             17385
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3cc48553f.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7111825
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
C1 C 0.78710(18) 0.49638(17) 0.15911(18) 0.0228(7) Uani 1 1 d .
C2 C 0.84579(19) 0.4669(2) 0.07436(18) 0.0304(8) Uani 1 1 d .
H2 H 0.8694 0.4425 0.0467 0.036 Uiso 1 1 calc R
C3 C 0.83281(19) 0.5269(2) 0.06753(18) 0.0294(8) Uani 1 1 d .
H3 H 0.8461 0.5520 0.0344 0.035 Uiso 1 1 calc R
C4 C 0.76651(19) 0.60574(19) 0.12083(18) 0.0264(8) Uani 1 1 d .
C5 C 0.80464(19) 0.6521(2) 0.15309(19) 0.0288(8) Uani 1 1 d .
C6 C 0.7773(2) 0.7113(2) 0.1503(2) 0.0347(9) Uani 1 1 d .
H6 H 0.8009 0.7432 0.1717 0.042 Uiso 1 1 calc R
C7 C 0.7153(2) 0.7230(2) 0.1160(2) 0.0381(9) Uani 1 1 d .
H7 H 0.6972 0.7624 0.1153 0.046 Uiso 1 1 calc R
C8 C 0.6801(2) 0.6761(2) 0.0827(2) 0.0362(9) Uani 1 1 d .
H8 H 0.6391 0.6850 0.0591 0.043 Uiso 1 1 calc R
C9 C 0.7045(2) 0.6165(2) 0.08390(19) 0.0298(8) Uani 1 1 d .
C10 C 0.87500(19) 0.6416(2) 0.18665(19) 0.0302(8) Uani 1 1 d .
H10 H 0.8820 0.5973 0.1908 0.036 Uiso 1 1 calc R
C11 C 0.9300(2) 0.6670(2) 0.1445(2) 0.0393(10) Uani 1 1 d .
H11A H 0.9251 0.6483 0.1024 0.059 Uiso 1 1 calc R
H11B H 0.9745 0.6581 0.1646 0.059 Uiso 1 1 calc R
H11C H 0.9246 0.7106 0.1400 0.059 Uiso 1 1 calc R
C12 C 0.8821(2) 0.6692(2) 0.2545(2) 0.0405(10) Uani 1 1 d .
H12A H 0.8809 0.7131 0.2514 0.061 Uiso 1 1 calc R
H12B H 0.9247 0.6566 0.2762 0.061 Uiso 1 1 calc R
H12C H 0.8451 0.6553 0.2785 0.061 Uiso 1 1 calc R
C13 C 0.6676(2) 0.5666(2) 0.04410(19) 0.0338(9) Uani 1 1 d .
H13 H 0.6796 0.5271 0.0644 0.041 Uiso 1 1 calc R
C14 C 0.6908(2) 0.5654(3) -0.0253(2) 0.0438(11) Uani 1 1 d .
H14A H 0.6800 0.6039 -0.0461 0.066 Uiso 1 1 calc R
H14B H 0.6677 0.5330 -0.0493 0.066 Uiso 1 1 calc R
H14C H 0.7393 0.5587 -0.0237 0.066 Uiso 1 1 calc R
C15 C 0.5899(2) 0.5730(3) 0.0411(2) 0.0441(11) Uani 1 1 d .
H15A H 0.5757 0.5788 0.0840 0.066 Uiso 1 1 calc R
H15B H 0.5691 0.5366 0.0226 0.066 Uiso 1 1 calc R
H15C H 0.5762 0.6078 0.0147 0.066 Uiso 1 1 calc R
C16 C 0.8155(2) 0.38491(19) 0.15069(19) 0.0257(8) Uani 1 1 d .
C17 C 0.8754(2) 0.3567(2) 0.1778(2) 0.0290(8) Uani 1 1 d .
C18 C 0.8707(2) 0.2966(2) 0.1979(2) 0.0326(8) Uani 1 1 d .
H18 H 0.9095 0.2771 0.2168 0.039 Uiso 1 1 calc R
C19 C 0.8095(2) 0.2644(2) 0.1908(2) 0.0354(9) Uani 1 1 d .
H19 H 0.8069 0.2246 0.2065 0.043 Uiso 1 1 calc R
C20 C 0.7521(2) 0.2924(2) 0.1599(2) 0.0337(9) Uani 1 1 d .
H20 H 0.7117 0.2702 0.1538 0.040 Uiso 1 1 calc R
C21 C 0.75346(19) 0.3519(2) 0.13832(19) 0.0278(8) Uani 1 1 d .
C22 C 0.9460(2) 0.3869(2) 0.1776(2) 0.0314(9) Uani 1 1 d .
H22 H 0.9398 0.4313 0.1722 0.038 Uiso 1 1 calc R
C23 C 0.9812(2) 0.3620(2) 0.1194(2) 0.0394(10) Uani 1 1 d .
H23A H 0.9828 0.3181 0.1215 0.059 Uiso 1 1 calc R
H23B H 1.0269 0.3780 0.1203 0.059 Uiso 1 1 calc R
H23C H 0.9560 0.3744 0.0800 0.059 Uiso 1 1 calc R
C24 C 0.9915(2) 0.3752(2) 0.2394(2) 0.0382(10) Uani 1 1 d .
H24A H 1.0016 0.3322 0.2430 0.057 Uiso 1 1 calc R
H24B H 0.9683 0.3882 0.2762 0.057 Uiso 1 1 calc R
H24C H 1.0333 0.3978 0.2378 0.057 Uiso 1 1 calc R
C25 C 0.6937(2) 0.3789(2) 0.0968(2) 0.0337(9) Uani 1 1 d .
H25 H 0.6929 0.4232 0.1047 0.040 Uiso 1 1 calc R
C26 C 0.7041(3) 0.3687(3) 0.0248(2) 0.0491(12) Uani 1 1 d .
H26A H 0.7471 0.3860 0.0150 0.074 Uiso 1 1 calc R
H26B H 0.6678 0.3883 -0.0012 0.074 Uiso 1 1 calc R
H26C H 0.7039 0.3256 0.0157 0.074 Uiso 1 1 calc R
C27 C 0.6248(2) 0.3525(2) 0.1131(3) 0.0431(11) Uani 1 1 d .
H27A H 0.6194 0.3121 0.0951 0.065 Uiso 1 1 calc R
H27B H 0.5886 0.3783 0.0951 0.065 Uiso 1 1 calc R
H27C H 0.6232 0.3504 0.1593 0.065 Uiso 1 1 calc R
C28 C 0.27761(19) 0.8827(2) 0.1559(2) 0.0329(9) Uani 1 1 d .
C29 C 0.2934(2) 0.8516(3) 0.0542(2) 0.0476(13) Uani 1 1 d .
H29 H 0.2953 0.8265 0.0180 0.057 Uiso 1 1 calc R
C30 C 0.3087(2) 0.9117(3) 0.0578(2) 0.0462(12) Uani 1 1 d .
H30 H 0.3226 0.9362 0.0244 0.055 Uiso 1 1 calc R
C31 C 0.3147(3) 0.9923(2) 0.1420(3) 0.0451(12) Uani 1 1 d .
C32 C 0.3824(3) 1.0093(2) 0.1564(3) 0.0451(11) Uani 1 1 d .
C33 C 0.3939(4) 1.0699(3) 0.1741(4) 0.0693(18) Uani 1 1 d .
H33 H 0.4385 1.0830 0.1845 0.083 Uiso 1 1 calc R
C34 C 0.3407(5) 1.1115(3) 0.1766(4) 0.091(3) Uani 1 1 d .
H34 H 0.3497 1.1515 0.1900 0.109 Uiso 1 1 calc R
C35 C 0.2748(4) 1.0937(3) 0.1592(4) 0.084(2) Uani 1 1 d .
H35 H 0.2398 1.1224 0.1600 0.100 Uiso 1 1 calc R
C36 C 0.2590(3) 1.0336(3) 0.1404(3) 0.0583(16) Uani 1 1 d .
C37 C 0.4426(2) 0.9661(2) 0.1490(2) 0.0406(10) Uani 1 1 d .
H37 H 0.4257 0.9239 0.1503 0.049 Uiso 1 1 calc R
C38 C 0.5002(3) 0.9731(3) 0.2021(3) 0.0548(14) Uani 1 1 d .
H38A H 0.5237 1.0111 0.1962 0.082 Uiso 1 1 calc R
H38B H 0.5316 0.9396 0.1999 0.082 Uiso 1 1 calc R
H38C H 0.4815 0.9732 0.2436 0.082 Uiso 1 1 calc R
C39 C 0.4717(2) 0.9762(3) 0.0835(2) 0.0530(14) Uani 1 1 d .
H39A H 0.4895 1.0171 0.0815 0.080 Uiso 1 1 calc R
H39B H 0.4363 0.9706 0.0495 0.080 Uiso 1 1 calc R
H39C H 0.5077 0.9473 0.0782 0.080 Uiso 1 1 calc R
C40 C 0.1892(3) 1.0165(3) 0.1133(3) 0.069(2) Uani 1 1 d .
H40 H 0.1854 0.9718 0.1163 0.082 Uiso 1 1 calc R
C41 C 0.1327(3) 1.0437(4) 0.1508(5) 0.101(3) Uani 1 1 d .
H41A H 0.1403 1.0330 0.1957 0.152 Uiso 1 1 calc R
H41B H 0.0894 1.0279 0.1339 0.152 Uiso 1 1 calc R
H41C H 0.1329 1.0875 0.1463 0.152 Uiso 1 1 calc R
C42 C 0.1782(4) 1.0340(5) 0.0393(4) 0.105(4) Uani 1 1 d .
H42A H 0.1705 1.0773 0.0352 0.158 Uiso 1 1 calc R
H42B H 0.1393 1.0123 0.0199 0.158 Uiso 1 1 calc R
H42C H 0.2180 1.0229 0.0178 0.158 Uiso 1 1 calc R
C43 C 0.2586(2) 0.7712(2) 0.1291(2) 0.0352(9) Uani 1 1 d .
C44 C 0.3106(2) 0.7355(3) 0.1603(2) 0.0419(11) Uani 1 1 d .
C45 C 0.2943(3) 0.6759(3) 0.1755(3) 0.0519(13) Uani 1 1 d .
H45 H 0.3271 0.6515 0.1977 0.062 Uiso 1 1 calc R
C46 C 0.2304(3) 0.6517(3) 0.1585(3) 0.0584(14) Uani 1 1 d .
H46 H 0.2204 0.6117 0.1700 0.070 Uiso 1 1 calc R
C47 C 0.1816(3) 0.6868(3) 0.1244(3) 0.0523(13) Uani 1 1 d .
H47 H 0.1393 0.6696 0.1121 0.063 Uiso 1 1 calc R
C48 C 0.1940(2) 0.7472(3) 0.1080(2) 0.0439(11) Uani 1 1 d .
C49 C 0.3837(2) 0.7587(3) 0.1708(2) 0.0440(11) Uani 1 1 d .
H49 H 0.3823 0.8034 0.1754 0.053 Uiso 1 1 calc R
C50 C 0.4221(3) 0.7435(3) 0.1111(3) 0.0598(15) Uani 1 1 d .
H50A H 0.4249 0.6998 0.1062 0.090 Uiso 1 1 calc R
H50B H 0.4674 0.7604 0.1163 0.090 Uiso 1 1 calc R
H50C H 0.3982 0.7608 0.0732 0.090 Uiso 1 1 calc R
C51 C 0.4217(3) 0.7319(3) 0.2321(3) 0.0530(13) Uani 1 1 d .
H51A H 0.3943 0.7371 0.2682 0.079 Uiso 1 1 calc R
H51B H 0.4644 0.7529 0.2406 0.079 Uiso 1 1 calc R
H51C H 0.4300 0.6891 0.2257 0.079 Uiso 1 1 calc R
C52 C 0.1434(2) 0.7815(3) 0.0626(2) 0.0480(12) Uani 1 1 d .
H52 H 0.1532 0.8255 0.0661 0.058 Uiso 1 1 calc R
C53 C 0.1526(3) 0.7605(4) -0.0073(3) 0.069(2) Uani 1 1 d .
H53A H 0.1988 0.7681 -0.0174 0.104 Uiso 1 1 calc R
H53B H 0.1218 0.7829 -0.0368 0.104 Uiso 1 1 calc R
H53C H 0.1431 0.7175 -0.0112 0.104 Uiso 1 1 calc R
C54 C 0.0684(2) 0.7706(3) 0.0765(3) 0.0584(15) Uani 1 1 d .
H54A H 0.0552 0.7297 0.0639 0.088 Uiso 1 1 calc R
H54B H 0.0397 0.7995 0.0524 0.088 Uiso 1 1 calc R
H54C H 0.0634 0.7759 0.1220 0.088 Uiso 1 1 calc R
C55 C 0.26070(18) 0.35510(18) 0.18932(17) 0.0247(7) Uani 1 1 d .
C56 C 0.32587(19) 0.33457(19) 0.17545(18) 0.0262(8) Uani 1 1 d .
H56 H 0.3640 0.3500 0.1995 0.031 Uiso 1 1 calc R
C57 C 0.33537(19) 0.2921(2) 0.12717(19) 0.0293(8) Uani 1 1 d .
C58 C 0.2799(2) 0.2675(2) 0.0897(2) 0.0310(8) Uani 1 1 d .
H58 H 0.2864 0.2395 0.0568 0.037 Uiso 1 1 calc R
C59 C 0.2149(2) 0.2862(2) 0.1030(2) 0.0325(9) Uani 1 1 d .
C60 C 0.20580(19) 0.3290(2) 0.15214(19) 0.0286(8) Uani 1 1 d .
H60 H 0.1616 0.3403 0.1603 0.034 Uiso 1 1 calc R
C61 C 0.4064(2) 0.2731(2) 0.1154(2) 0.0360(9) Uani 1 1 d .
C62 C 0.1538(2) 0.2625(3) 0.0639(3) 0.0498(13) Uani 1 1 d .
C63 C 0.31548(16) 0.44761(19) 0.26367(17) 0.0249(8) Uani 1 1 d .
C64 C 0.34335(17) 0.46472(19) 0.32538(17) 0.0254(7) Uani 1 1 d .
H64 H 0.3243 0.4488 0.3616 0.030 Uiso 1 1 calc R
C65 C 0.39870(19) 0.5048(2) 0.33424(19) 0.0289(8) Uani 1 1 d .
C66 C 0.42777(18) 0.53058(19) 0.28118(18) 0.0274(8) Uani 1 1 d .
H66 H 0.4650 0.5570 0.2869 0.033 Uiso 1 1 calc R
C67 C 0.39973(17) 0.51582(19) 0.21965(18) 0.0247(7) Uani 1 1 d .
C68 C 0.34479(17) 0.47551(19) 0.21154(17) 0.0241(7) Uani 1 1 d .
H68 H 0.3268 0.4667 0.1697 0.029 Uiso 1 1 calc R
C69 C 0.4282(2) 0.5204(2) 0.4011(2) 0.0362(9) Uani 1 1 d .
C70 C 0.43030(18) 0.5397(2) 0.16060(18) 0.0287(8) Uani 1 1 d .
C71 C 0.68437(18) 0.0650(2) 0.23630(19) 0.0284(8) Uani 1 1 d .
C72 C 0.66956(19) 0.0926(2) 0.17562(19) 0.0298(8) Uani 1 1 d .
H72 H 0.6974 0.0842 0.1423 0.036 Uiso 1 1 calc R
C73 C 0.6146(2) 0.1323(2) 0.1637(2) 0.0318(8) Uani 1 1 d .
C74 C 0.5724(2) 0.1478(2) 0.2124(2) 0.0324(8) Uani 1 1 d .
H74 H 0.5359 0.1747 0.2046 0.039 Uiso 1 1 calc R
C75 C 0.5869(2) 0.1216(2) 0.2726(2) 0.0358(9) Uani 1 1 d .
C76 C 0.6413(2) 0.0818(2) 0.2847(2) 0.0336(9) Uani 1 1 d .
H76 H 0.6497 0.0656 0.3261 0.040 Uiso 1 1 calc R
C77 C 0.6008(2) 0.1579(2) 0.0973(2) 0.0375(9) Uani 1 1 d .
C78 C 0.5415(2) 0.1358(3) 0.3260(3) 0.0457(11) Uani 1 1 d .
C79 C 0.7615(2) -0.0278(2) 0.18978(19) 0.0312(8) Uani 1 1 d .
C80 C 0.8245(2) -0.0571(2) 0.1871(2) 0.0335(9) Uani 1 1 d .
H80 H 0.8601 -0.0466 0.2173 0.040 Uiso 1 1 calc R
C81 C 0.8357(2) -0.1014(2) 0.1409(2) 0.0349(9) Uani 1 1 d .
C82 C 0.7842(2) -0.1190(2) 0.0954(2) 0.0329(9) Uani 1 1 d .
H82 H 0.7914 -0.1491 0.0648 0.039 Uiso 1 1 calc R
C83 C 0.7214(2) -0.0903(2) 0.0972(2) 0.0323(8) Uani 1 1 d .
C84 C 0.7100(2) -0.04584(19) 0.14379(19) 0.0290(8) Uani 1 1 d .
H84 H 0.6670 -0.0279 0.1441 0.035 Uiso 1 1 calc R
C85 C 0.9051(2) -0.1301(2) 0.1407(3) 0.0423(11) Uani 1 1 d .
C86 C 0.6634(2) -0.1065(2) 0.0487(2) 0.0391(10) Uani 1 1 d .
B1 B 0.2500 0.4012(3) 0.2500 0.0239(11) Uani 1 2 d S
B2 B 0.7500 0.0199(3) 0.2500 0.0301(13) Uani 1 2 d S
F1 F 0.10602(18) 0.2420(3) 0.0992(2) 0.0924(15) Uani 1 1 d .
F2 F 0.1208(2) 0.3068(3) 0.0297(2) 0.1010(16) Uani 1 1 d .
F3 F 0.16768(17) 0.2194(3) 0.0235(2) 0.116(2) Uani 1 1 d .
F4 F 0.40976(15) 0.2357(2) 0.06504(16) 0.0728(12) Uani 1 1 d .
F5 F 0.43837(13) 0.24615(15) 0.16704(14) 0.0493(7) Uani 1 1 d .
F6 F 0.44619(13) 0.32168(16) 0.10372(16) 0.0550(8) Uani 1 1 d .
F7 F 0.49606(17) 0.5275(2) 0.40431(14) 0.0794(14) Uani 1 1 d .
F8 F 0.4007(3) 0.5683(2) 0.42536(16) 0.1041(19) Uani 1 1 d .
F9 F 0.42007(16) 0.47522(16) 0.44399(12) 0.0516(7) Uani 1 1 d .
F10 F 0.46287(12) 0.49578(12) 0.12972(12) 0.0361(6) Uani 1 1 d .
F11 F 0.47561(12) 0.58494(12) 0.17382(11) 0.0355(5) Uani 1 1 d .
F12 F 0.38231(12) 0.56245(13) 0.11688(11) 0.0357(5) Uani 1 1 d .
F13 F 0.68284(15) -0.14425(17) 0.00241(15) 0.0620(9) Uani 1 1 d .
F14 F 0.61230(15) -0.13456(16) 0.07635(16) 0.0565(8) Uani 1 1 d .
F15 F 0.63605(15) -0.05745(15) 0.01859(14) 0.0506(7) Uani 1 1 d .
F16 F 0.91041(16) -0.16969(18) 0.09254(17) 0.0670(10) Uani 1 1 d .
F17 F 0.92163(18) -0.16174(19) 0.19532(17) 0.0714(10) Uani 1 1 d .
F18 F 0.95466(14) -0.08867(17) 0.13793(19) 0.0661(9) Uani 1 1 d .
F19 F 0.4837(3) 0.1614(3) 0.3053(2) 0.135(3) Uani 1 1 d .
F20 F 0.5685(3) 0.1719(3) 0.3681(2) 0.147(3) Uani 1 1 d .
F21 F 0.5232(2) 0.0870(2) 0.3562(2) 0.0998(17) Uani 1 1 d .
F22 F 0.58914(18) 0.11305(16) 0.05254(14) 0.0570(8) Uani 1 1 d .
F23 F 0.65514(15) 0.18807(15) 0.07705(13) 0.0484(7) Uani 1 1 d .
F24 F 0.54975(18) 0.1968(2) 0.09087(17) 0.0736(12) Uani 1 1 d .
I1 I 0.626915(11) 0.499751(11) 0.204115(11) 0.02552(8) Uani 1 1 d .
I2 I 0.125660(12) 0.884354(14) 0.207290(12) 0.03318(8) Uani 1 1 d .
N1 N 0.81733(15) 0.44800(16) 0.13061(14) 0.0247(6) Uani 1 1 d .
N2 N 0.79568(15) 0.54487(16) 0.11912(14) 0.0235(6) Uani 1 1 d .
N3 N 0.27420(17) 0.83435(19) 0.11450(17) 0.0350(8) Uani 1 1 d .
N4 N 0.29990(17) 0.93029(19) 0.12053(17) 0.0349(8) Uani 1 1 d .
Pt1 Pt 0.7500 0.496772(9) 0.2500 0.01882(7) Uani 1 2 d S
Pt2 Pt 0.2500 0.883258(11) 0.2500 0.02553(7) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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
N2 C1 N1 105.1(3) . .
N2 C1 Pt1 128.2(3) . .
N1 C1 Pt1 126.2(3) . .
C3 C2 N1 107.0(3) . .
C3 C2 H2 126.5 . .
N1 C2 H2 126.5 . .
C2 C3 N2 107.5(3) . .
C2 C3 H3 126.3 . .
N2 C3 H3 126.3 . .
C5 C4 C9 123.3(4) . .
C5 C4 N2 118.5(3) . .
C9 C4 N2 117.8(4) . .
C6 C5 C4 117.3(4) . .
C6 C5 C10 119.6(4) . .
C4 C5 C10 123.0(4) . .
C7 C6 C5 120.7(4) . .
C7 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C6 C7 C8 120.3(4) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C9 C8 C7 121.6(4) . .
C9 C8 H8 119.2 . .
C7 C8 H8 119.2 . .
C8 C9 C4 116.7(4) . .
C8 C9 C13 120.9(4) . .
C4 C9 C13 122.3(4) . .
C5 C10 C12 112.3(3) . .
C5 C10 C11 109.8(3) . .
C12 C10 C11 111.1(4) . .
C5 C10 H10 107.8 . .
C12 C10 H10 107.8 . .
C11 C10 H10 107.8 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C9 C13 C15 113.0(4) . .
C9 C13 C14 110.8(4) . .
C15 C13 C14 109.2(4) . .
C9 C13 H13 107.9 . .
C15 C13 H13 107.9 . .
C14 C13 H13 107.9 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C21 122.0(4) . .
C17 C16 N1 119.7(3) . .
C21 C16 N1 118.1(4) . .
C18 C17 C16 117.6(4) . .
C18 C17 C22 119.4(4) . .
C16 C17 C22 122.5(4) . .
C17 C18 C19 121.6(4) . .
C17 C18 H18 119.2 . .
C19 C18 H18 119.2 . .
C18 C19 C20 119.4(4) . .
C18 C19 H19 120.3 . .
C20 C19 H19 120.3 . .
C21 C20 C19 121.9(4) . .
C21 C20 H20 119.0 . .
C19 C20 H20 119.0 . .
C20 C21 C16 117.2(4) . .
C20 C21 C25 121.1(4) . .
C16 C21 C25 121.4(4) . .
C24 C22 C23 109.2(3) . .
C24 C22 C17 113.4(4) . .
C23 C22 C17 108.1(3) . .
C24 C22 H22 108.7 . .
C23 C22 H22 108.7 . .
C17 C22 H22 108.7 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C21 C25 C27 112.8(4) . .
C21 C25 C26 109.8(4) . .
C27 C25 C26 110.1(4) . .
C21 C25 H25 108.0 . .
C27 C25 H25 108.0 . .
C26 C25 H25 108.0 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N3 C28 N4 104.8(4) . .
N3 C28 Pt2 126.7(3) . .
N4 C28 Pt2 128.5(3) . .
C30 C29 N3 106.8(4) . .
C30 C29 H29 126.6 . .
N3 C29 H29 126.6 . .
C29 C30 N4 107.2(4) . .
C29 C30 H30 126.4 . .
N4 C30 H30 126.4 . .
C32 C31 C36 124.0(5) . .
C32 C31 N4 118.8(4) . .
C36 C31 N4 116.9(5) . .
C33 C32 C31 116.5(5) . .
C33 C32 C37 120.1(5) . .
C31 C32 C37 123.2(5) . .
C32 C33 C34 121.6(7) . .
C32 C33 H33 119.2 . .
C34 C33 H33 119.2 . .
C35 C34 C33 120.2(7) . .
C35 C34 H34 119.9 . .
C33 C34 H34 119.9 . .
C34 C35 C36 121.5(6) . .
C34 C35 H35 119.2 . .
C36 C35 H35 119.2 . .
C35 C36 C31 115.9(6) . .
C35 C36 C40 121.3(6) . .
C31 C36 C40 122.4(6) . .
C38 C37 C39 108.6(4) . .
C38 C37 C32 113.8(5) . .
C39 C37 C32 110.2(4) . .
C38 C37 H37 108.0 . .
C39 C37 H37 108.0 . .
C32 C37 H37 108.0 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C36 C40 C41 113.3(7) . .
C36 C40 C42 111.1(5) . .
C41 C40 C42 110.4(6) . .
C36 C40 H40 107.2 . .
C41 C40 H40 107.2 . .
C42 C40 H40 107.2 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 C48 122.8(5) . .
C44 C43 N3 117.8(4) . .
C48 C43 N3 119.2(4) . .
C45 C44 C43 117.1(5) . .
C45 C44 C49 120.8(5) . .
C43 C44 C49 121.8(5) . .
C46 C45 C44 121.6(5) . .
C46 C45 H45 119.2 . .
C44 C45 H45 119.2 . .
C47 C46 C45 120.0(6) . .
C47 C46 H46 120.0 . .
C45 C46 H46 120.0 . .
C46 C47 C48 121.7(5) . .
C46 C47 H47 119.1 . .
C48 C47 H47 119.1 . .
C47 C48 C43 116.6(5) . .
C47 C48 C52 120.2(5) . .
C43 C48 C52 122.7(5) . .
C44 C49 C50 109.2(4) . .
C44 C49 C51 112.7(5) . .
C50 C49 C51 110.2(4) . .
C44 C49 H49 108.2 . .
C50 C49 H49 108.2 . .
C51 C49 H49 108.2 . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C49 C51 H51A 109.5 . .
C49 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C49 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C48 C52 C54 113.6(5) . .
C48 C52 C53 108.5(4) . .
C54 C52 C53 108.1(4) . .
C48 C52 H52 108.9 . .
C54 C52 H52 108.9 . .
C53 C52 H52 108.9 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C52 C54 H54A 109.5 . .
C52 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C52 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C60 C55 C56 115.7(4) . .
C60 C55 B1 122.4(3) . .
C56 C55 B1 121.6(3) . .
C57 C56 C55 122.3(4) . .
C57 C56 H56 118.8 . .
C55 C56 H56 118.8 . .
C56 C57 C58 121.1(3) . .
C56 C57 C61 118.8(4) . .
C58 C57 C61 120.1(4) . .
C59 C58 C57 117.9(4) . .
C59 C58 H58 121.1 . .
C57 C58 H58 121.1 . .
C58 C59 C60 120.6(4) . .
C58 C59 C62 120.5(4) . .
C60 C59 C62 119.0(4) . .
C55 C60 C59 122.4(3) . .
C55 C60 H60 118.8 . .
C59 C60 H60 118.8 . .
F4 C61 F5 108.1(4) . .
F4 C61 F6 106.1(4) . .
F5 C61 F6 104.2(4) . .
F4 C61 C57 113.7(4) . .
F5 C61 C57 112.4(4) . .
F6 C61 C57 111.8(4) . .
F3 C62 F1 107.8(5) . .
F3 C62 F2 107.4(5) . .
F1 C62 F2 101.9(5) . .
F3 C62 C59 113.6(4) . .
F1 C62 C59 113.4(4) . .
F2 C62 C59 112.1(5) . .
C68 C63 C64 115.6(3) . .
C68 C63 B1 119.8(3) . .
C64 C63 B1 124.5(3) . .
C65 C64 C63 122.2(3) . .
C65 C64 H64 118.9 . .
C63 C64 H64 118.9 . .
C66 C65 C64 120.7(4) . .
C66 C65 C69 118.9(4) . .
C64 C65 C69 120.4(4) . .
C67 C66 C65 118.2(4) . .
C67 C66 H66 120.9 . .
C65 C66 H66 120.9 . .
C66 C67 C68 120.5(3) . .
C66 C67 C70 120.9(3) . .
C68 C67 C70 118.5(3) . .
C67 C68 C63 122.8(3) . .
C67 C68 H68 118.6 . .
C63 C68 H68 118.6 . .
F8 C69 F7 109.3(5) . .
F8 C69 F9 105.2(4) . .
F7 C69 F9 102.7(4) . .
F8 C69 C65 113.4(4) . .
F7 C69 C65 112.7(3) . .
F9 C69 C65 112.8(4) . .
F10 C70 F11 106.9(3) . .
F10 C70 F12 106.1(3) . .
F11 C70 F12 106.5(3) . .
F10 C70 C67 112.1(3) . .
F11 C70 C67 112.9(3) . .
F12 C70 C67 111.9(3) . .
C72 C71 C76 115.5(4) . .
C72 C71 B2 121.5(3) . .
C76 C71 B2 122.9(3) . .
C73 C72 C71 122.1(4) . .
C73 C72 H72 118.9 . .
C71 C72 H72 118.9 . .
C72 C73 C74 121.2(4) . .
C72 C73 C77 118.7(4) . .
C74 C73 C77 120.0(4) . .
C75 C74 C73 117.3(4) . .
C75 C74 H74 121.3 . .
C73 C74 H74 121.3 . .
C74 C75 C76 121.7(4) . .
C74 C75 C78 119.1(4) . .
C76 C75 C78 119.2(4) . .
C75 C76 C71 122.1(4) . .
C75 C76 H76 118.9 . .
C71 C76 H76 118.9 . .
F24 C77 F23 105.5(4) . .
F24 C77 F22 108.0(4) . .
F23 C77 F22 103.7(3) . .
F24 C77 C73 114.8(4) . .
F23 C77 C73 112.2(4) . .
F22 C77 C73 111.8(4) . .
F20 C78 F21 107.3(5) . .
F20 C78 F19 105.6(6) . .
F21 C78 F19 104.1(5) . .
F20 C78 C75 113.2(4) . .
F21 C78 C75 112.7(4) . .
F19 C78 C75 113.2(5) . .
C84 C79 C80 116.3(4) . .
C84 C79 B2 124.1(3) . .
C80 C79 B2 119.3(3) . .
C81 C80 C79 122.1(4) . .
C81 C80 H80 118.9 . .
C79 C80 H80 118.9 . .
C82 C81 C80 121.1(4) . .
C82 C81 C85 120.0(4) . .
C80 C81 C85 118.9(4) . .
C81 C82 C83 117.6(4) . .
C81 C82 H82 121.2 . .
C83 C82 H82 121.2 . .
C82 C83 C84 121.3(4) . .
C82 C83 C86 120.5(4) . .
C84 C83 C86 118.2(4) . .
C79 C84 C83 121.5(4) . .
C79 C84 H84 119.2 . .
C83 C84 H84 119.2 . .
F16 C85 F18 108.1(4) . .
F16 C85 F17 105.7(4) . .
F18 C85 F17 104.7(4) . .
F16 C85 C81 113.3(4) . .
F18 C85 C81 112.5(4) . .
F17 C85 C81 111.9(4) . .
F15 C86 F13 106.6(4) . .
F15 C86 F14 106.2(4) . .
F13 C86 F14 106.8(4) . .
F15 C86 C83 112.4(4) . .
F13 C86 C83 112.3(4) . .
F14 C86 C83 112.1(4) . .
C55 B1 C55 104.1(5) . 2
C55 B1 C63 113.00(18) . 2
C55 B1 C63 111.53(18) 2 2
C55 B1 C63 111.53(18) . .
C55 B1 C63 113.00(18) 2 .
C63 B1 C63 104.0(4) 2 .
C71 B2 C71 105.7(5) 2_655 .
C71 B2 C79 113.6(2) 2_655 2_655
C71 B2 C79 111.1(2) . 2_655
C71 B2 C79 111.1(2) 2_655 .
C71 B2 C79 113.6(2) . .
C79 B2 C79 102.0(5) 2_655 .
C1 N1 C2 110.3(3) . .
C1 N1 C16 126.4(3) . .
C2 N1 C16 123.0(3) . .
C1 N2 C3 110.1(3) . .
C1 N2 C4 129.1(3) . .
C3 N2 C4 120.5(3) . .
C28 N3 C29 110.8(4) . .
C28 N3 C43 127.5(4) . .
C29 N3 C43 121.6(4) . .
C28 N4 C30 110.5(4) . .
C28 N4 C31 127.8(4) . .
C30 N4 C31 121.7(4) . .
C1 Pt1 C1 179.5(2) 2_655 .
C1 Pt1 I1 92.88(10) 2_655 2_655
C1 Pt1 I1 87.13(10) . 2_655
C1 Pt1 I1 87.13(10) 2_655 .
C1 Pt1 I1 92.88(10) . .
I1 Pt1 I1 177.055(14) 2_655 .
C28 Pt2 C28 179.4(3) 2 .
C28 Pt2 I2 90.85(11) 2 .
C28 Pt2 I2 89.15(11) . .
C28 Pt2 I2 89.15(11) 2 2
C28 Pt2 I2 90.85(11) . 2
I2 Pt2 I2 178.917(16) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.362(5) .
C1 N1 1.366(5) .
C1 Pt1 2.069(4) .
C2 C3 1.339(6) .
C2 N1 1.392(5) .
C2 H2 0.9300 .
C3 N2 1.394(4) .
C3 H3 0.9300 .
C4 C5 1.399(6) .
C4 C9 1.407(6) .
C4 N2 1.448(5) .
C5 C6 1.398(6) .
C5 C10 1.516(5) .
C6 C7 1.385(6) .
C6 H6 0.9300 .
C7 C8 1.387(7) .
C7 H7 0.9300 .
C8 C9 1.387(6) .
C8 H8 0.9300 .
C9 C13 1.517(6) .
C10 C12 1.525(6) .
C10 C11 1.543(5) .
C10 H10 0.9800 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C15 1.526(6) .
C13 C14 1.540(6) .
C13 H13 0.9800 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.407(6) .
C16 C21 1.421(5) .
C16 N1 1.439(5) .
C17 C18 1.381(6) .
C17 C22 1.534(5) .
C18 C19 1.389(6) .
C18 H18 0.9300 .
C19 C20 1.394(6) .
C19 H19 0.9300 .
C20 C21 1.374(6) .
C20 H20 0.9300 .
C21 C25 1.519(6) .
C22 C24 1.525(6) .
C22 C23 1.533(6) .
C22 H22 0.9800 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C27 1.530(6) .
C25 C26 1.536(6) .
C25 H25 0.9800 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 N3 1.358(6) .
C28 N4 1.361(6) .
C28 Pt2 2.061(4) .
C29 C30 1.346(9) .
C29 N3 1.384(6) .
C29 H29 0.9300 .
C30 N4 1.384(6) .
C30 H30 0.9300 .
C31 C32 1.390(8) .
C31 C36 1.416(7) .
C31 N4 1.446(7) .
C32 C33 1.386(8) .
C32 C37 1.528(7) .
C33 C34 1.389(10) .
C33 H33 0.9300 .
C34 C35 1.372(12) .
C34 H34 0.9300 .
C35 C36 1.396(10) .
C35 H35 0.9300 .
C36 C40 1.489(10) .
C37 C38 1.524(7) .
C37 C39 1.528(6) .
C37 H37 0.9800 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 C41 1.520(8) .
C40 C42 1.578(10) .
C40 H40 0.9800 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 C44 1.401(7) .
C43 C48 1.411(6) .
C43 N3 1.447(6) .
C44 C45 1.382(8) .
C44 C49 1.520(7) .
C45 C46 1.382(8) .
C45 H45 0.9300 .
C46 C47 1.380(9) .
C46 H46 0.9300 .
C47 C48 1.386(8) .
C47 H47 0.9300 .
C48 C52 1.513(7) .
C49 C50 1.533(6) .
C49 C51 1.538(7) .
C49 H49 0.9800 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 C54 1.540(7) .
C52 C53 1.543(7) .
C52 H52 0.9800 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 C60 1.398(5) .
C55 C56 1.405(5) .
C55 B1 1.635(6) .
C56 C57 1.386(6) .
C56 H56 0.9300 .
C57 C58 1.396(6) .
C57 C61 1.492(5) .
C58 C59 1.388(6) .
C58 H58 0.9300 .
C59 C60 1.403(6) .
C59 C62 1.488(6) .
C60 H60 0.9300 .
C61 F4 1.329(5) .
C61 F5 1.335(5) .
C61 F6 1.350(6) .
C62 F3 1.301(6) .
C62 F1 1.310(7) .
C62 F2 1.335(8) .
C63 C68 1.400(5) .
C63 C64 1.402(5) .
C63 B1 1.644(5) .
C64 C65 1.396(5) .
C64 H64 0.9300 .
C65 C66 1.394(5) .
C65 C69 1.499(6) .
C66 C67 1.387(5) .
C66 H66 0.9300 .
C67 C68 1.392(5) .
C67 C70 1.496(5) .
C68 H68 0.9300 .
C69 F8 1.295(6) .
C69 F7 1.337(5) .
C69 F9 1.344(6) .
C70 F10 1.341(5) .
C70 F11 1.343(5) .
C70 F12 1.351(5) .
C71 C72 1.404(6) .
C71 C76 1.407(5) .
C71 B2 1.629(6) .
C72 C73 1.391(6) .
C72 H72 0.9300 .
C73 C74 1.393(6) .
C73 C77 1.489(6) .
C74 C75 1.382(7) .
C74 H74 0.9300 .
C75 C76 1.385(6) .
C75 C78 1.504(6) .
C76 H76 0.9300 .
C77 F24 1.314(5) .
C77 F23 1.347(5) .
C77 F22 1.355(6) .
C78 F20 1.260(7) .
C78 F21 1.298(7) .
C78 F19 1.309(7) .
C79 C84 1.392(6) .
C79 C80 1.398(6) .
C79 B2 1.652(6) .
C80 C81 1.389(6) .
C80 H80 0.9300 .
C81 C82 1.383(6) .
C81 C85 1.500(6) .
C82 C83 1.385(6) .
C82 H82 0.9300 .
C83 C84 1.399(6) .
C83 C86 1.502(6) .
C84 H84 0.9300 .
C85 F16 1.328(6) .
C85 F18 1.332(6) .
C85 F17 1.344(6) .
C86 F15 1.332(6) .
C86 F13 1.340(5) .
C86 F14 1.340(6) .
B1 C55 1.635(6) 2
B1 C63 1.644(5) 2
B2 C71 1.629(6) 2_655
B2 C79 1.652(6) 2_655
I1 Pt1 2.5294(2) .
I2 Pt2 2.5326(2) .
Pt1 C1 2.069(4) 2_655
Pt1 I1 2.5294(2) 2_655
Pt2 C28 2.061(4) 2
Pt2 I2 2.5326(2) 2
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_4
N1 C2 C3 N2 -0.7(4) .
C9 C4 C5 C6 3.0(6) .
N2 C4 C5 C6 175.8(3) .
C9 C4 C5 C10 -173.1(3) .
N2 C4 C5 C10 -0.3(5) .
C4 C5 C6 C7 -0.9(6) .
C10 C5 C6 C7 175.4(4) .
C5 C6 C7 C8 -1.3(6) .
C6 C7 C8 C9 1.6(7) .
C7 C8 C9 C4 0.4(6) .
C7 C8 C9 C13 -176.4(4) .
C5 C4 C9 C8 -2.8(6) .
N2 C4 C9 C8 -175.6(3) .
C5 C4 C9 C13 174.0(4) .
N2 C4 C9 C13 1.1(5) .
C6 C5 C10 C12 51.1(5) .
C4 C5 C10 C12 -132.9(4) .
C6 C5 C10 C11 -73.0(5) .
C4 C5 C10 C11 103.0(4) .
C8 C9 C13 C15 -36.9(5) .
C4 C9 C13 C15 146.4(4) .
C8 C9 C13 C14 86.0(5) .
C4 C9 C13 C14 -90.7(5) .
C21 C16 C17 C18 -6.0(6) .
N1 C16 C17 C18 178.3(3) .
C21 C16 C17 C22 166.0(4) .
N1 C16 C17 C22 -9.7(6) .
C16 C17 C18 C19 1.2(6) .
C22 C17 C18 C19 -171.1(4) .
C17 C18 C19 C20 3.0(7) .
C18 C19 C20 C21 -2.5(7) .
C19 C20 C21 C16 -2.1(6) .
C19 C20 C21 C25 171.6(4) .
C17 C16 C21 C20 6.4(6) .
N1 C16 C21 C20 -177.8(3) .
C17 C16 C21 C25 -167.2(3) .
N1 C16 C21 C25 8.6(6) .
C18 C17 C22 C24 -45.7(5) .
C16 C17 C22 C24 142.5(4) .
C18 C17 C22 C23 75.5(5) .
C16 C17 C22 C23 -96.3(5) .
C20 C21 C25 C27 32.4(6) .
C16 C21 C25 C27 -154.2(4) .
C20 C21 C25 C26 -90.8(5) .
C16 C21 C25 C26 82.6(5) .
N3 C29 C30 N4 1.0(5) .
C36 C31 C32 C33 4.2(8) .
N4 C31 C32 C33 177.3(5) .
C36 C31 C32 C37 -171.4(5) .
N4 C31 C32 C37 1.7(7) .
C31 C32 C33 C34 -0.6(10) .
C37 C32 C33 C34 175.1(6) .
C32 C33 C34 C35 -2.2(12) .
C33 C34 C35 C36 1.7(13) .
C34 C35 C36 C31 1.5(11) .
C34 C35 C36 C40 -171.8(7) .
C32 C31 C36 C35 -4.6(9) .
N4 C31 C36 C35 -177.9(5) .
C32 C31 C36 C40 168.6(5) .
N4 C31 C36 C40 -4.7(8) .
C33 C32 C37 C38 42.3(7) .
C31 C32 C37 C38 -142.3(5) .
C33 C32 C37 C39 -80.0(7) .
C31 C32 C37 C39 95.5(6) .
C35 C36 C40 C41 -44.5(8) .
C31 C36 C40 C41 142.7(6) .
C35 C36 C40 C42 80.5(8) .
C31 C36 C40 C42 -92.4(8) .
C48 C43 C44 C45 -5.9(7) .
N3 C43 C44 C45 178.2(4) .
C48 C43 C44 C49 167.8(4) .
N3 C43 C44 C49 -8.0(6) .
C43 C44 C45 C46 2.5(8) .
C49 C44 C45 C46 -171.4(5) .
C44 C45 C46 C47 1.3(9) .
C45 C46 C47 C48 -1.9(9) .
C46 C47 C48 C43 -1.3(8) .
C46 C47 C48 C52 171.3(5) .
C44 C43 C48 C47 5.4(7) .
N3 C43 C48 C47 -178.8(4) .
C44 C43 C48 C52 -167.1(4) .
N3 C43 C48 C52 8.7(6) .
C45 C44 C49 C50 86.4(6) .
C43 C44 C49 C50 -87.2(6) .
C45 C44 C49 C51 -36.5(6) .
C43 C44 C49 C51 149.9(4) .
C47 C48 C52 C54 42.7(7) .
C43 C48 C52 C54 -145.2(5) .
C47 C48 C52 C53 -77.6(6) .
C43 C48 C52 C53 94.6(6) .
C60 C55 C56 C57 1.3(6) .
B1 C55 C56 C57 175.2(4) .
C55 C56 C57 C58 0.0(6) .
C55 C56 C57 C61 179.7(4) .
C56 C57 C58 C59 -1.0(7) .
C61 C57 C58 C59 179.3(4) .
C57 C58 C59 C60 0.7(7) .
C57 C58 C59 C62 178.8(4) .
C56 C55 C60 C59 -1.6(6) .
B1 C55 C60 C59 -175.5(4) .
C58 C59 C60 C55 0.7(7) .
C62 C59 C60 C55 -177.5(4) .
C56 C57 C61 F4 -175.3(4) .
C58 C57 C61 F4 4.3(7) .
C56 C57 C61 F5 61.5(6) .
C58 C57 C61 F5 -118.8(4) .
C56 C57 C61 F6 -55.2(5) .
C58 C57 C61 F6 124.4(4) .
C58 C59 C62 F3 7.3(8) .
C60 C59 C62 F3 -174.5(5) .
C58 C59 C62 F1 130.8(5) .
C60 C59 C62 F1 -51.1(7) .
C58 C59 C62 F2 -114.6(5) .
C60 C59 C62 F2 63.6(6) .
C68 C63 C64 C65 -2.8(6) .
B1 C63 C64 C65 -179.4(4) .
C63 C64 C65 C66 1.3(6) .
C63 C64 C65 C69 -178.1(4) .
C64 C65 C66 C67 0.7(6) .
C69 C65 C66 C67 -179.8(4) .
C65 C66 C67 C68 -1.1(6) .
C65 C66 C67 C70 -177.4(4) .
C66 C67 C68 C63 -0.6(6) .
C70 C67 C68 C63 175.8(4) .
C64 C63 C68 C67 2.4(6) .
B1 C63 C68 C67 179.2(4) .
C66 C65 C69 F8 89.7(5) .
C64 C65 C69 F8 -90.9(6) .
C66 C65 C69 F7 -35.2(6) .
C64 C65 C69 F7 144.3(4) .
C66 C65 C69 F9 -150.9(4) .
C64 C65 C69 F9 28.5(6) .
C66 C67 C70 F10 107.6(4) .
C68 C67 C70 F10 -68.8(4) .
C66 C67 C70 F11 -13.2(5) .
C68 C67 C70 F11 170.5(3) .
C66 C67 C70 F12 -133.4(4) .
C68 C67 C70 F12 50.2(5) .
C76 C71 C72 C73 -2.2(6) .
B2 C71 C72 C73 -178.6(4) .
C71 C72 C73 C74 1.8(6) .
C71 C72 C73 C77 -177.7(4) .
C72 C73 C74 C75 -0.8(6) .
C77 C73 C74 C75 178.7(4) .
C73 C74 C75 C76 0.4(6) .
C73 C74 C75 C78 -178.3(4) .
C74 C75 C76 C71 -0.9(7) .
C78 C75 C76 C71 177.8(4) .
C72 C71 C76 C75 1.7(6) .
B2 C71 C76 C75 178.0(4) .
C72 C73 C77 F24 -177.3(4) .
C74 C73 C77 F24 3.2(6) .
C72 C73 C77 F23 -56.8(5) .
C74 C73 C77 F23 123.7(4) .
C72 C73 C77 F22 59.2(5) .
C74 C73 C77 F22 -120.3(4) .
C74 C75 C78 F20 -106.0(7) .
C76 C75 C78 F20 75.3(7) .
C74 C75 C78 F21 132.0(5) .
C76 C75 C78 F21 -46.7(7) .
C74 C75 C78 F19 14.2(7) .
C76 C75 C78 F19 -164.5(6) .
C84 C79 C80 C81 0.6(7) .
B2 C79 C80 C81 174.6(4) .
C79 C80 C81 C82 -0.7(7) .
C79 C80 C81 C85 179.1(4) .
C80 C81 C82 C83 0.9(7) .
C85 C81 C82 C83 -178.9(4) .
C81 C82 C83 C84 -1.0(7) .
C81 C82 C83 C86 179.1(4) .
C80 C79 C84 C83 -0.8(6) .
B2 C79 C84 C83 -174.5(4) .
C82 C83 C84 C79 1.0(7) .
C86 C83 C84 C79 -179.1(4) .
C82 C81 C85 F16 2.6(7) .
C80 C81 C85 F16 -177.2(5) .
C82 C81 C85 F18 125.7(5) .
C80 C81 C85 F18 -54.1(6) .
C82 C81 C85 F17 -116.7(5) .
C80 C81 C85 F17 63.5(6) .
C82 C83 C86 F15 -127.6(4) .
C84 C83 C86 F15 52.6(6) .
C82 C83 C86 F13 -7.3(7) .
C84 C83 C86 F13 172.8(4) .
C82 C83 C86 F14 112.9(5) .
C84 C83 C86 F14 -67.0(5) .
C60 C55 B1 C55 83.2(4) 2
C56 C55 B1 C55 -90.3(4) 2
C60 C55 B1 C63 -38.0(5) 2
C56 C55 B1 C63 148.5(3) 2
C60 C55 B1 C63 -154.6(3) .
C56 C55 B1 C63 31.8(5) .
C68 C63 B1 C55 42.9(5) .
C64 C63 B1 C55 -140.6(3) .
C68 C63 B1 C55 159.8(3) 2
C64 C63 B1 C55 -23.7(5) 2
C68 C63 B1 C63 -79.1(3) 2
C64 C63 B1 C63 97.4(4) 2
C72 C71 B2 C71 80.3(4) 2_655
C76 C71 B2 C71 -95.8(4) 2_655
C72 C71 B2 C79 -156.0(4) 2_655
C76 C71 B2 C79 27.9(5) 2_655
C72 C71 B2 C79 -41.8(6) .
C76 C71 B2 C79 142.1(4) .
C84 C79 B2 C71 -142.4(4) 2_655
C80 C79 B2 C71 44.1(5) 2_655
C84 C79 B2 C71 -23.4(6) .
C80 C79 B2 C71 163.1(4) .
C84 C79 B2 C79 96.3(4) 2_655
C80 C79 B2 C79 -77.2(4) 2_655
N2 C1 N1 C2 1.5(4) .
Pt1 C1 N1 C2 -170.3(3) .
N2 C1 N1 C16 -172.9(3) .
Pt1 C1 N1 C16 15.3(5) .
C3 C2 N1 C1 -0.5(4) .
C3 C2 N1 C16 174.1(4) .
C17 C16 N1 C1 -110.9(4) .
C21 C16 N1 C1 73.2(5) .
C17 C16 N1 C2 75.4(5) .
C21 C16 N1 C2 -100.5(4) .
N1 C1 N2 C3 -1.9(4) .
Pt1 C1 N2 C3 169.7(3) .
N1 C1 N2 C4 171.2(4) .
Pt1 C1 N2 C4 -17.2(5) .
C2 C3 N2 C1 1.6(4) .
C2 C3 N2 C4 -172.1(3) .
C5 C4 N2 C1 94.8(5) .
C9 C4 N2 C1 -92.0(5) .
C5 C4 N2 C3 -92.7(4) .
C9 C4 N2 C3 80.5(4) .
N4 C28 N3 C29 -0.6(4) .
Pt2 C28 N3 C29 176.7(3) .
N4 C28 N3 C43 174.6(4) .
Pt2 C28 N3 C43 -8.2(6) .
C30 C29 N3 C28 -0.3(5) .
C30 C29 N3 C43 -175.8(4) .
C44 C43 N3 C28 -78.2(5) .
C48 C43 N3 C28 105.7(5) .
C44 C43 N3 C29 96.4(5) .
C48 C43 N3 C29 -79.6(5) .
N3 C28 N4 C30 1.2(4) .
Pt2 C28 N4 C30 -176.0(3) .
N3 C28 N4 C31 -177.7(4) .
Pt2 C28 N4 C31 5.2(6) .
C29 C30 N4 C28 -1.4(5) .
C29 C30 N4 C31 177.5(4) .
C32 C31 N4 C28 101.1(5) .
C36 C31 N4 C28 -85.3(6) .
C32 C31 N4 C30 -77.7(6) .
C36 C31 N4 C30 95.9(5) .
N2 C1 Pt1 C1 172.6(4) 2_655
N1 C1 Pt1 C1 -17.5(3) 2_655
N2 C1 Pt1 I1 -95.9(3) 2_655
N1 C1 Pt1 I1 74.0(3) 2_655
N2 C1 Pt1 I1 81.1(3) .
N1 C1 Pt1 I1 -108.9(3) .
N3 C28 Pt2 C28 15.3(3) 2
N4 C28 Pt2 C28 -168.1(4) 2
N3 C28 Pt2 I2 -75.2(3) .
N4 C28 Pt2 I2 101.4(3) .
N3 C28 Pt2 I2 105.9(3) 2
N4 C28 Pt2 I2 -77.5(3) 2
