#------------------------------------------------------------------------------
#$Date: 2018-08-11 19:30:11 +0300 (Sat, 11 Aug 2018) $
#$Revision: 209580 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/07/7030703.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_7030703
loop_
_publ_author_name
'Moxey, Graeme J.'
'Jones, Cameron'
'Stasch, Andreas'
'Junk, Peter C.'
'Deacon, Glen B.'
'Woodul, William D.'
'Drago, Penny R.'
_publ_section_title
;
 Complexes of four-membered group 13 metal(I) N-heterocyclic carbene
 analogues with platinum(II) fragments
;
_journal_coden_ASTM              DTARAF
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2630
_journal_page_last               2636
_journal_paper_doi               10.1039/b821984b
_journal_year                    2009
_chemical_formula_sum            'C139 H202 F8 In3 N9 O4 Pt'
_chemical_formula_weight         2754.65
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 103.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.982(6)
_cell_length_b                   30.124(6)
_cell_length_c                   16.212(3)
_cell_measurement_temperature    150(2)
_cell_volume                     13263(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28456
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    1.633
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav, Blessing (1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5712
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         14455
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0193P)²+37.2549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                11990
_reflns_number_total             14455
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7000900
_cod_data_source_file            b821984b.txt
_cod_data_source_block           compound10
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7030703
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.5000 0.218745(5) 0.7500 0.01742(5) Uani 1 2 d S . .
In1 In 0.416559(8) 0.183013(7) 0.744892(14) 0.01969(6) Uani 1 1 d . . .
F1 F 0.54901(6) 0.17133(6) 0.59935(11) 0.0283(4) Uani 1 1 d . . .
O1 O 0.4034(8) 0.2960(5) 1.2288(12) 0.286(10) Uiso 0.636(7) 1 d PD A 1
N1 N 0.37429(9) 0.11878(8) 0.72002(15) 0.0188(5) Uani 1 1 d . . .
C1 C 0.34126(11) 0.13194(10) 0.76354(18) 0.0189(6) Uani 1 1 d . . .
In2 In 0.5000 0.305841(9) 0.7500 0.02046(7) Uani 1 2 d S . .
F2 F 0.52062(8) 0.16890(8) 0.43548(13) 0.0494(6) Uani 1 1 d . . .
O2 O 0.11973(15) 0.32335(13) 0.7621(2) 0.0840(12) Uani 1 1 d D . .
N2 N 0.34710(8) 0.17557(8) 0.78473(15) 0.0176(5) Uani 1 1 d . . .
C2 C 0.38813(11) 0.07478(10) 0.7027(2) 0.0209(7) Uani 1 1 d . . .
F3 F 0.38216(8) 0.25668(8) 0.44064(13) 0.0484(6) Uani 1 1 d . . .
N3 N 0.30654(9) 0.10558(8) 0.78664(16) 0.0216(6) Uani 1 1 d . . .
C3 C 0.37456(11) 0.06030(10) 0.6172(2) 0.0234(7) Uani 1 1 d . . .
F4 F 0.41023(7) 0.26186(7) 0.60621(12) 0.0342(5) Uani 1 1 d . . .
N4 N 0.46457(9) 0.37105(8) 0.77076(16) 0.0207(5) Uani 1 1 d . . .
C4 C 0.38989(13) 0.01854(11) 0.5978(2) 0.0305(8) Uani 1 1 d . . .
H4 H 0.3805 0.0082 0.5408 0.037 Uiso 1 1 calc R . .
N5 N 0.5000 0.44192(11) 0.7500 0.0273(9) Uani 1 2 d S . .
C5 C 0.41857(13) -0.00823(11) 0.6596(2) 0.0338(8) Uani 1 1 d . . .
H5 H 0.4284 -0.0368 0.6452 0.041 Uiso 1 1 calc R . .
C6 C 0.43270(12) 0.00675(11) 0.7420(2) 0.0290(8) Uani 1 1 d . . .
H6 H 0.4529 -0.0116 0.7840 0.035 Uiso 1 1 calc R . .
C7 C 0.41817(11) 0.04826(10) 0.7656(2) 0.0234(7) Uani 1 1 d . . .
C8 C 0.34606(12) 0.09046(11) 0.5475(2) 0.0291(7) Uani 1 1 d . . .
H8 H 0.3231 0.1086 0.5725 0.035 Uiso 1 1 calc R . .
C9 C 0.38148(14) 0.12267(12) 0.5193(2) 0.0368(9) Uani 1 1 d . . .
H9A H 0.4009 0.1385 0.5689 0.055 Uiso 1 1 calc R . .
H9B H 0.3626 0.1441 0.4788 0.055 Uiso 1 1 calc R . .
H9C H 0.4036 0.1060 0.4921 0.055 Uiso 1 1 calc R . .
C10 C 0.31493(14) 0.06599(14) 0.4703(2) 0.0428(9) Uani 1 1 d . . .
H10A H 0.3367 0.0509 0.4400 0.064 Uiso 1 1 calc R . .
H10B H 0.2942 0.0874 0.4321 0.064 Uiso 1 1 calc R . .
H10C H 0.2940 0.0440 0.4892 0.064 Uiso 1 1 calc R . .
C11 C 0.43724(12) 0.06433(11) 0.8562(2) 0.0252(7) Uani 1 1 d . . .
H11 H 0.4159 0.0894 0.8661 0.030 Uiso 1 1 calc R . .
C12 C 0.43646(14) 0.02837(13) 0.9226(2) 0.0387(9) Uani 1 1 d . . .
H12A H 0.4035 0.0152 0.9119 0.058 Uiso 1 1 calc R . .
H12B H 0.4449 0.0416 0.9795 0.058 Uiso 1 1 calc R . .
H12C H 0.4605 0.0053 0.9190 0.058 Uiso 1 1 calc R . .
C13 C 0.49001(12) 0.08193(11) 0.8686(2) 0.0322(8) Uani 1 1 d . . .
H13A H 0.5116 0.0578 0.8594 0.048 Uiso 1 1 calc R . .
H13B H 0.5016 0.0934 0.9265 0.048 Uiso 1 1 calc R . .
H13C H 0.4904 0.1058 0.8278 0.048 Uiso 1 1 calc R . .
C14 C 0.30750(11) 0.20472(10) 0.7884(2) 0.0211(6) Uani 1 1 d . . .
C15 C 0.31112(12) 0.23042(10) 0.8625(2) 0.0267(7) Uani 1 1 d . . .
C16 C 0.27244(13) 0.25909(12) 0.8656(2) 0.0373(9) Uani 1 1 d . . .
H16 H 0.2743 0.2766 0.9150 0.045 Uiso 1 1 calc R . .
C17 C 0.23179(14) 0.26264(13) 0.7990(3) 0.0438(10) Uani 1 1 d . . .
H17 H 0.2053 0.2815 0.8036 0.053 Uiso 1 1 calc R . .
C18 C 0.22926(13) 0.23872(12) 0.7249(2) 0.0365(9) Uani 1 1 d . . .
H18 H 0.2014 0.2422 0.6784 0.044 Uiso 1 1 calc R . .
C19 C 0.26696(12) 0.20963(10) 0.7175(2) 0.0252(7) Uani 1 1 d . . .
C20 C 0.35654(12) 0.22844(11) 0.9359(2) 0.0277(7) Uani 1 1 d . . .
H20 H 0.3720 0.1986 0.9346 0.033 Uiso 1 1 calc R . .
C21 C 0.39402(13) 0.26335(11) 0.9239(2) 0.0341(8) Uani 1 1 d . . .
H21A H 0.4031 0.2580 0.8700 0.051 Uiso 1 1 calc R . .
H21B H 0.4235 0.2614 0.9709 0.051 Uiso 1 1 calc R . .
H21C H 0.3795 0.2930 0.9230 0.051 Uiso 1 1 calc R . .
C22 C 0.34531(15) 0.23390(13) 1.0235(2) 0.0417(9) Uani 1 1 d . . .
H22A H 0.3331 0.2640 1.0287 0.063 Uiso 1 1 calc R . .
H22B H 0.3754 0.2290 1.0680 0.063 Uiso 1 1 calc R . .
H22C H 0.3203 0.2122 1.0296 0.063 Uiso 1 1 calc R . .
C23 C 0.26563(12) 0.18722(11) 0.6332(2) 0.0264(7) Uani 1 1 d . . .
H23 H 0.2798 0.1568 0.6458 0.032 Uiso 1 1 calc R . .
C24 C 0.29834(14) 0.21252(12) 0.5857(2) 0.0357(8) Uani 1 1 d . . .
H24A H 0.2986 0.1969 0.5327 0.053 Uiso 1 1 calc R . .
H24B H 0.3320 0.2142 0.6213 0.053 Uiso 1 1 calc R . .
H24C H 0.2854 0.2426 0.5726 0.053 Uiso 1 1 calc R . .
C25 C 0.21399(13) 0.18211(13) 0.5751(2) 0.0396(9) Uani 1 1 d . . .
H25A H 0.1921 0.1685 0.6069 0.059 Uiso 1 1 calc R . .
H25B H 0.2156 0.1632 0.5266 0.059 Uiso 1 1 calc R . .
H25C H 0.2012 0.2114 0.5544 0.059 Uiso 1 1 calc R . .
C26 C 0.28436(12) 0.06835(11) 0.7305(2) 0.0294(8) Uani 1 1 d . . .
H26 H 0.3009 0.0691 0.6822 0.035 Uiso 1 1 calc R . .
C27 C 0.22936(12) 0.07387(12) 0.6892(2) 0.0348(8) Uani 1 1 d . . .
H27A H 0.2100 0.0688 0.7319 0.042 Uiso 1 1 calc R . .
H27B H 0.2228 0.1045 0.6670 0.042 Uiso 1 1 calc R . .
C28 C 0.21415(16) 0.04058(16) 0.6167(3) 0.0588(13) Uani 1 1 d . . .
H28A H 0.1785 0.0437 0.5905 0.071 Uiso 1 1 calc R . .
H28B H 0.2322 0.0470 0.5725 0.071 Uiso 1 1 calc R . .
C29 C 0.22497(16) -0.00642(15) 0.6485(3) 0.0687(16) Uani 1 1 d . . .
H29A H 0.2174 -0.0271 0.5996 0.082 Uiso 1 1 calc R . .
H29B H 0.2034 -0.0141 0.6866 0.082 Uiso 1 1 calc R . .
C30 C 0.27831(16) -0.01221(13) 0.6961(4) 0.0676(15) Uani 1 1 d . . .
H30A H 0.2997 -0.0090 0.6558 0.081 Uiso 1 1 calc R . .
H30B H 0.2831 -0.0425 0.7205 0.081 Uiso 1 1 calc R . .
C31 C 0.29351(14) 0.02181(11) 0.7673(3) 0.0452(10) Uani 1 1 d . . .
H31A H 0.2742 0.0171 0.8103 0.054 Uiso 1 1 calc R . .
H31B H 0.3288 0.0181 0.7953 0.054 Uiso 1 1 calc R . .
C32 C 0.29386(12) 0.11578(11) 0.8687(2) 0.0255(7) Uani 1 1 d . . .
H32 H 0.3110 0.1444 0.8885 0.031 Uiso 1 1 calc R . .
C33 C 0.23999(12) 0.12438(12) 0.8644(2) 0.0318(8) Uani 1 1 d . . .
H33A H 0.2211 0.0965 0.8499 0.038 Uiso 1 1 calc R . .
H33B H 0.2269 0.1464 0.8193 0.038 Uiso 1 1 calc R . .
C34 C 0.23368(14) 0.14177(13) 0.9494(2) 0.0410(9) Uani 1 1 d . . .
H34A H 0.2499 0.1711 0.9609 0.049 Uiso 1 1 calc R . .
H34B H 0.1982 0.1458 0.9464 0.049 Uiso 1 1 calc R . .
C35 C 0.25549(16) 0.11056(15) 1.0213(3) 0.0511(11) Uani 1 1 d . . .
H35A H 0.2362 0.0827 1.0142 0.061 Uiso 1 1 calc R . .
H35B H 0.2533 0.1242 1.0758 0.061 Uiso 1 1 calc R . .
C36 C 0.30918(15) 0.09991(15) 1.0243(2) 0.0499(11) Uani 1 1 d . . .
H36A H 0.3293 0.1271 1.0390 0.060 Uiso 1 1 calc R . .
H36B H 0.3215 0.0775 1.0691 0.060 Uiso 1 1 calc R . .
C37 C 0.31467(15) 0.08217(13) 0.9391(2) 0.0434(10) Uani 1 1 d . . .
H37A H 0.2968 0.0536 0.9264 0.052 Uiso 1 1 calc R . .
H37B H 0.3499 0.0767 0.9417 0.052 Uiso 1 1 calc R . .
C38 C 0.5000 0.39621(14) 0.7500 0.0216(9) Uani 1 2 d S . .
C39 C 0.43530(11) 0.38386(10) 0.8276(2) 0.0218(7) Uani 1 1 d . . .
C40 C 0.45674(12) 0.39260(10) 0.9142(2) 0.0269(7) Uani 1 1 d . . .
C41 C 0.42590(14) 0.40238(11) 0.9674(2) 0.0354(8) Uani 1 1 d . . .
H41 H 0.4400 0.4093 1.0254 0.042 Uiso 1 1 calc R . .
C42 C 0.37545(14) 0.40237(12) 0.9384(2) 0.0394(9) Uani 1 1 d . . .
H42 H 0.3551 0.4093 0.9759 0.047 Uiso 1 1 calc R . .
C43 C 0.35458(13) 0.39225(11) 0.8543(2) 0.0333(8) Uani 1 1 d . . .
H43 H 0.3197 0.3916 0.8347 0.040 Uiso 1 1 calc R . .
C44 C 0.38362(12) 0.38294(10) 0.7978(2) 0.0247(7) Uani 1 1 d . . .
C45 C 0.51157(13) 0.38695(12) 0.9518(2) 0.0332(8) Uani 1 1 d . . .
H45 H 0.5290 0.3947 0.9067 0.040 Uiso 1 1 calc R . .
C46 C 0.53224(15) 0.41664(14) 1.0288(2) 0.0503(11) Uani 1 1 d . . .
H46A H 0.5216 0.4473 1.0153 0.075 Uiso 1 1 calc R . .
H46B H 0.5683 0.4153 1.0431 0.075 Uiso 1 1 calc R . .
H46C H 0.5201 0.4063 1.0774 0.075 Uiso 1 1 calc R . .
C47 C 0.52254(15) 0.33813(13) 0.9756(2) 0.0448(10) Uani 1 1 d . . .
H47A H 0.5079 0.3302 1.0227 0.067 Uiso 1 1 calc R . .
H47B H 0.5583 0.3336 0.9929 0.067 Uiso 1 1 calc R . .
H47C H 0.5085 0.3193 0.9264 0.067 Uiso 1 1 calc R . .
C48 C 0.35946(12) 0.36961(11) 0.7068(2) 0.0314(8) Uani 1 1 d . . .
H48 H 0.3831 0.3762 0.6710 0.038 Uiso 1 1 calc R . .
C49 C 0.34914(14) 0.31980(12) 0.7019(3) 0.0404(9) Uani 1 1 d . . .
H49A H 0.3800 0.3035 0.7230 0.061 Uiso 1 1 calc R . .
H49B H 0.3347 0.3114 0.6428 0.061 Uiso 1 1 calc R . .
H49C H 0.3261 0.3125 0.7369 0.061 Uiso 1 1 calc R . .
C50 C 0.31138(15) 0.39450(14) 0.6688(3) 0.0502(11) Uani 1 1 d . . .
H50A H 0.2859 0.3848 0.6971 0.075 Uiso 1 1 calc R . .
H50B H 0.3007 0.3881 0.6079 0.075 Uiso 1 1 calc R . .
H50C H 0.3168 0.4265 0.6772 0.075 Uiso 1 1 calc R . .
C51 C 0.45196(13) 0.46565(11) 0.7260(2) 0.0348(9) Uani 1 1 d . . .
H51 H 0.4263 0.4421 0.7219 0.042 Uiso 1 1 calc R . .
C52 C 0.44186(15) 0.49898(13) 0.7900(3) 0.0495(11) Uani 1 1 d . . .
H52A H 0.4637 0.5251 0.7927 0.059 Uiso 1 1 calc R . .
H52B H 0.4485 0.4853 0.8472 0.059 Uiso 1 1 calc R . .
C53 C 0.38786(17) 0.51344(16) 0.7626(4) 0.0713(15) Uani 1 1 d . . .
H53A H 0.3665 0.4876 0.7660 0.086 Uiso 1 1 calc R . .
H53B H 0.3816 0.5363 0.8024 0.086 Uiso 1 1 calc R . .
C54 C 0.3742(2) 0.53203(17) 0.6725(4) 0.0844(18) Uani 1 1 d . . .
H54A H 0.3383 0.5381 0.6560 0.101 Uiso 1 1 calc R . .
H54B H 0.3916 0.5605 0.6710 0.101 Uiso 1 1 calc R . .
C55 C 0.38729(17) 0.50030(16) 0.6097(3) 0.0663(14) Uani 1 1 d . . .
H55A H 0.3808 0.5145 0.5530 0.080 Uiso 1 1 calc R . .
H55B H 0.3665 0.4734 0.6052 0.080 Uiso 1 1 calc R . .
C56 C 0.44146(15) 0.48716(13) 0.6376(3) 0.0501(11) Uani 1 1 d . . .
H56A H 0.4624 0.5138 0.6393 0.060 Uiso 1 1 calc R . .
H56B H 0.4495 0.4660 0.5962 0.060 Uiso 1 1 calc R . .
C57 C 0.48106(11) 0.21632(10) 0.61616(18) 0.0203(6) Uani 1 1 d . . .
C58 C 0.50602(11) 0.19395(10) 0.5649(2) 0.0227(7) Uani 1 1 d . . .
C59 C 0.49200(13) 0.19197(11) 0.4778(2) 0.0308(8) Uani 1 1 d . . .
C60 C 0.45041(13) 0.21263(12) 0.4328(2) 0.0353(8) Uani 1 1 d . . .
H60 H 0.4403 0.2113 0.3725 0.042 Uiso 1 1 calc R . .
C61 C 0.42431(12) 0.23538(12) 0.4805(2) 0.0318(8) Uani 1 1 d . . .
C62 C 0.43929(11) 0.23725(11) 0.5672(2) 0.0243(7) Uani 1 1 d . . .
C63 C 0.3967(4) 0.3427(3) 1.2699(7) 0.090(3) Uiso 0.636(7) 1 d PD A 1
H63A H 0.3674 0.3583 1.2357 0.108 Uiso 0.636(7) 1 calc PR A 1
H63B H 0.3925 0.3388 1.3285 0.108 Uiso 0.636(7) 1 calc PR A 1
C64 C 0.4391(3) 0.3665(3) 1.2707(5) 0.077(3) Uiso 0.636(7) 1 d PD A 1
H64A H 0.4678 0.3543 1.3126 0.093 Uiso 0.636(7) 1 calc PR A 1
H64B H 0.4352 0.3983 1.2832 0.093 Uiso 0.636(7) 1 calc PR A 1
C65 C 0.4436(3) 0.3603(3) 1.1870(5) 0.069(2) Uiso 0.636(7) 1 d PD A 1
H65A H 0.4271 0.3853 1.1517 0.083 Uiso 0.636(7) 1 calc PR A 1
H65B H 0.4789 0.3612 1.1868 0.083 Uiso 0.636(7) 1 calc PR A 1
C66 C 0.4239(4) 0.3214(3) 1.1507(6) 0.064(3) Uiso 0.636(7) 1 d PD A 1
H66A H 0.4492 0.3032 1.1331 0.077 Uiso 0.636(7) 1 calc PR A 1
H66B H 0.3965 0.3271 1.1005 0.077 Uiso 0.636(7) 1 calc PR A 1
C67 C 0.0788(2) 0.3439(2) 0.7848(4) 0.0881(18) Uani 1 1 d D . .
H67A H 0.0877 0.3535 0.8450 0.106 Uiso 1 1 calc R . .
H67B H 0.0507 0.3230 0.7766 0.106 Uiso 1 1 calc R . .
C68 C 0.0657(2) 0.38340(19) 0.7265(5) 0.101(2) Uani 1 1 d D . .
H68A H 0.0451 0.3746 0.6704 0.122 Uiso 1 1 calc R . .
H68B H 0.0483 0.4064 0.7517 0.122 Uiso 1 1 calc R . .
C69 C 0.1151(2) 0.39911(19) 0.7198(3) 0.0819(17) Uani 1 1 d D . .
H69A H 0.1134 0.4126 0.6635 0.098 Uiso 1 1 calc R . .
H69B H 0.1287 0.4212 0.7646 0.098 Uiso 1 1 calc R . .
C70 C 0.1453(2) 0.35818(17) 0.7314(3) 0.0742(15) Uani 1 1 d D . .
H70A H 0.1522 0.3493 0.6766 0.089 Uiso 1 1 calc R . .
H70B H 0.1772 0.3638 0.7725 0.089 Uiso 1 1 calc R . .
C64A C 0.4503(7) 0.2754(6) 1.2539(10) 0.092(6) Uiso 0.364(7) 1 d PD A 2
H64C H 0.4835 0.2746 1.2928 0.111 Uiso 0.364(7) 1 calc PR A 2
H64D H 0.4373 0.2447 1.2468 0.111 Uiso 0.364(7) 1 calc PR A 2
C65A C 0.4530(7) 0.2924(6) 1.1761(11) 0.096(6) Uiso 0.364(7) 1 d PD A 2
H65C H 0.4408 0.2707 1.1300 0.116 Uiso 0.364(7) 1 calc PR A 2
H65D H 0.4873 0.3006 1.1763 0.116 Uiso 0.364(7) 1 calc PR A 2
O1A O 0.3853(6) 0.3118(5) 1.2094(9) 0.111(5) Uiso 0.364(7) 1 d PD A 2
C63A C 0.4155(9) 0.3053(10) 1.2921(13) 0.183(13) Uiso 0.364(7) 1 d PD A 2
H63C H 0.3989 0.2894 1.3307 0.220 Uiso 0.364(7) 1 calc PR A 2
H63D H 0.4313 0.3328 1.3189 0.220 Uiso 0.364(7) 1 calc PR A 2
C66A C 0.4169(10) 0.3372(9) 1.164(2) 0.173(15) Uiso 0.364(7) 1 d PD A 2
H66C H 0.4327 0.3637 1.1955 0.208 Uiso 0.364(7) 1 calc PR A 2
H66D H 0.4007 0.3444 1.1046 0.208 Uiso 0.364(7) 1 calc PR A 2
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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
C57 Pt1 C57 176.03(16) . 2_656
C57 Pt1 In1 87.18(8) . .
C57 Pt1 In1 91.14(9) 2_656 .
C57 Pt1 In1 91.14(9) . 2_656
C57 Pt1 In1 87.18(8) 2_656 2_656
In1 Pt1 In1 130.150(17) . 2_656
C57 Pt1 In2 91.99(8) . .
C57 Pt1 In2 91.99(8) 2_656 .
In1 Pt1 In2 114.925(9) . .
In1 Pt1 In2 114.925(9) 2_656 .
N2 In1 N1 60.17(9) . .
N2 In1 F1 80.91(8) . 2_656
N1 In1 F1 96.76(8) . 2_656
N2 In1 Pt1 153.88(6) . .
N1 In1 Pt1 143.53(6) . .
F1 In1 Pt1 84.25(5) 2_656 .
C58 F1 In1 115.21(16) . 2_656
C63 O1 C66 90.5(10) . .
C1 N1 C2 128.9(2) . .
C1 N1 In1 92.88(17) . .
C2 N1 In1 132.60(19) . .
N1 C1 N2 111.1(3) . .
N1 C1 N3 126.2(3) . .
N2 C1 N3 122.7(3) . .
N4 In2 N4 59.43(12) 2_656 .
N4 In2 Pt1 150.29(6) 2_656 .
N4 In2 Pt1 150.29(6) . .
C67 O2 C70 105.9(4) . .
C1 N2 C14 124.0(2) . .
C1 N2 In1 94.89(17) . .
C14 N2 In1 134.34(19) . .
C7 C2 C3 120.5(3) . .
C7 C2 N1 121.9(3) . .
C3 C2 N1 117.2(3) . .
C1 N3 C26 119.2(2) . .
C1 N3 C32 117.4(2) . .
C26 N3 C32 123.4(2) . .
C4 C3 C2 118.4(3) . .
C4 C3 C8 120.6(3) . .
C2 C3 C8 120.9(3) . .
C38 N4 C39 125.3(2) . .
C38 N4 In2 94.4(2) . .
C39 N4 In2 132.23(19) . .
C5 C4 C3 121.4(3) . .
C38 N5 C51 118.69(18) . .
C38 N5 C51 118.69(18) . 2_656
C51 N5 C51 122.6(4) . 2_656
C6 C5 C4 119.6(3) . .
C5 C6 C7 121.7(3) . .
C6 C7 C2 118.3(3) . .
C6 C7 C11 119.6(3) . .
C2 C7 C11 122.1(3) . .
C3 C8 C10 114.4(3) . .
C3 C8 C9 109.8(3) . .
C10 C8 C9 110.0(3) . .
C7 C11 C12 113.2(3) . .
C7 C11 C13 109.8(3) . .
C12 C11 C13 109.2(3) . .
C15 C14 C19 120.9(3) . .
C15 C14 N2 118.4(3) . .
C19 C14 N2 120.6(3) . .
C16 C15 C14 118.2(3) . .
C16 C15 C20 120.4(3) . .
C14 C15 C20 121.4(3) . .
C17 C16 C15 121.6(3) . .
C16 C17 C18 120.0(3) . .
C17 C18 C19 121.2(3) . .
C18 C19 C14 118.0(3) . .
C18 C19 C23 120.1(3) . .
C14 C19 C23 121.8(3) . .
C15 C20 C21 110.0(3) . .
C15 C20 C22 113.7(3) . .
C21 C20 C22 110.1(3) . .
C19 C23 C25 114.5(3) . .
C19 C23 C24 110.1(3) . .
C25 C23 C24 109.2(3) . .
N3 C26 C31 116.8(3) . .
N3 C26 C27 114.5(3) . .
C31 C26 C27 109.1(3) . .
C28 C27 C26 109.3(3) . .
C29 C28 C27 110.9(4) . .
C28 C29 C30 111.9(3) . .
C29 C30 C31 111.6(3) . .
C26 C31 C30 109.5(4) . .
N3 C32 C33 116.3(3) . .
N3 C32 C37 113.5(3) . .
C33 C32 C37 110.1(3) . .
C32 C33 C34 110.4(3) . .
C35 C34 C33 111.8(3) . .
C34 C35 C36 111.6(3) . .
C37 C36 C35 111.0(4) . .
C36 C37 C32 109.9(3) . .
N4 C38 N4 111.9(4) . 2_656
N4 C38 N5 124.07(18) . .
N4 C38 N5 124.07(18) 2_656 .
C44 C39 C40 119.9(3) . .
C44 C39 N4 118.4(3) . .
C40 C39 N4 121.4(3) . .
C41 C40 C39 118.6(3) . .
C41 C40 C45 119.5(3) . .
C39 C40 C45 121.6(3) . .
C42 C41 C40 121.8(3) . .
C41 C42 C43 119.5(3) . .
C42 C43 C44 121.3(3) . .
C43 C44 C39 118.9(3) . .
C43 C44 C48 119.9(3) . .
C39 C44 C48 121.1(3) . .
C40 C45 C46 114.1(3) . .
C40 C45 C47 109.3(3) . .
C46 C45 C47 110.0(3) . .
C44 C48 C49 110.1(3) . .
C44 C48 C50 113.7(3) . .
C49 C48 C50 108.8(3) . .
N5 C51 C52 116.3(3) . .
N5 C51 C56 113.9(3) . .
C52 C51 C56 109.5(3) . .
C51 C52 C53 108.8(4) . .
C54 C53 C52 112.7(4) . .
C55 C54 C53 111.6(4) . .
C54 C55 C56 110.6(4) . .
C55 C56 C51 109.8(3) . .
C58 C57 C62 110.7(3) . .
C58 C57 Pt1 126.7(2) . .
C62 C57 Pt1 122.6(2) . .
C59 C58 F1 113.6(3) . .
C59 C58 C57 125.4(3) . .
F1 C58 C57 121.0(3) . .
F2 C59 C60 119.5(3) . .
F2 C59 C58 118.8(3) . .
C60 C59 C58 121.7(3) . .
C59 C60 C61 115.4(3) . .
F3 C61 C62 119.0(3) . .
F3 C61 C60 119.1(3) . .
C62 C61 C60 121.9(3) . .
F4 C62 C61 115.4(3) . .
F4 C62 C57 119.6(3) . .
C61 C62 C57 125.0(3) . .
C64 C63 O1 105.9(10) . .
C63 C64 C65 101.4(8) . .
C66 C65 C64 114.3(8) . .
C65 C66 O1 103.8(9) . .
O2 C67 C68 105.6(5) . .
C69 C68 C67 102.0(5) . .
C70 C69 C68 103.7(5) . .
O2 C70 C69 109.7(5) . .
C65A C64A C63A 109.0(17) . .
C64A C65A C66A 103.8(16) . .
C63A O1A C66A 104(2) . .
O1A C63A C64A 89.4(15) . .
O1A C66A C65A 86.7(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C57 2.107(3) .
Pt1 C57 2.107(3) 2_656
Pt1 In1 2.5542(5) .
Pt1 In1 2.5542(5) 2_656
Pt1 In2 2.6237(6) .
In1 N2 2.202(2) .
In1 N1 2.253(2) .
In1 F1 2.5011(19) 2_656
F1 C58 1.378(3) .
F1 In1 2.5011(19) 2_656
O1 C63 1.588(15) .
O1 C66 1.694(15) .
N1 C1 1.350(4) .
N1 C2 1.428(4) .
C1 N2 1.358(4) .
C1 N3 1.375(4) .
In2 N4 2.262(2) 2_656
In2 N4 2.262(2) .
F2 C59 1.363(4) .
O2 C67 1.426(6) .
O2 C70 1.426(6) .
N2 C14 1.426(4) .
C2 C7 1.404(4) .
C2 C3 1.415(4) .
F3 C61 1.361(4) .
N3 C26 1.483(4) .
N3 C32 1.490(4) .
C3 C4 1.389(4) .
C3 C8 1.517(4) .
F4 C62 1.363(4) .
N4 C38 1.353(3) .
N4 C39 1.425(4) .
C4 C5 1.383(5) .
N5 C38 1.377(5) .
N5 C51 1.489(4) .
N5 C51 1.489(4) 2_656
C5 C6 1.374(5) .
C6 C7 1.396(4) .
C7 C11 1.517(4) .
C8 C10 1.531(5) .
C8 C9 1.534(5) .
C11 C12 1.531(4) .
C11 C13 1.536(4) .
C14 C15 1.411(4) .
C14 C19 1.415(4) .
C15 C16 1.395(5) .
C15 C20 1.519(5) .
C16 C17 1.371(5) .
C17 C18 1.388(5) .
C18 C19 1.399(4) .
C19 C23 1.516(4) .
C20 C21 1.531(5) .
C20 C22 1.535(5) .
C23 C25 1.531(5) .
C23 C24 1.534(5) .
C26 C31 1.521(5) .
C26 C27 1.532(5) .
C27 C28 1.525(5) .
C28 C29 1.513(7) .
C29 C30 1.516(6) .
C30 C31 1.525(6) .
C32 C33 1.514(4) .
C32 C37 1.532(5) .
C33 C34 1.524(5) .
C34 C35 1.507(5) .
C35 C36 1.525(5) .
C36 C37 1.523(5) .
C38 N4 1.353(3) 2_656
C39 C44 1.410(4) .
C39 C40 1.413(4) .
C40 C41 1.391(5) .
C40 C45 1.518(5) .
C41 C42 1.376(5) .
C42 C43 1.382(5) .
C43 C44 1.392(4) .
C44 C48 1.520(5) .
C45 C46 1.531(5) .
C45 C47 1.533(5) .
C48 C49 1.526(5) .
C48 C50 1.534(5) .
C51 C52 1.519(5) .
C51 C56 1.535(5) .
C52 C53 1.532(6) .
C53 C54 1.524(7) .
C54 C55 1.505(7) .
C55 C56 1.526(6) .
C57 C58 1.383(4) .
C57 C62 1.395(4) .
C58 C59 1.373(4) .
C59 C60 1.365(5) .
C60 C61 1.369(5) .
C61 C62 1.367(4) .
C63 C64 1.385(10) .
C64 C65 1.405(10) .
C65 C66 1.365(11) .
C67 C68 1.509(8) .
C68 C69 1.490(7) .
C69 C70 1.481(6) .
C64A C65A 1.381(15) .
C64A C63A 1.560(18) .
C65A C66A 1.670(18) .
O1A C63A 1.415(18) .
O1A C66A 1.485(18) .
