#------------------------------------------------------------------------------
#$Date: 2018-08-11 19:30:11 +0300 (Sat, 11 Aug 2018) $
#$Revision: 209580 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/08/7000898.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_7000898
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            'C88 H119 F8 In2 N6 O0.5 Pt'
_chemical_formula_weight         1845.62
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.819(4)
_cell_length_b                   18.416(4)
_cell_length_c                   24.336(5)
_cell_measurement_temperature    150(2)
_cell_volume                     8466(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28916
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    2.253
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav, Blessing (1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3764
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     963
_refine_ls_number_reflns         14858
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0414
_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)+(0.0146P)²+9.3914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                11020
_reflns_number_total             14858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B821984B.txt
_cod_data_source_block           compound8
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C88 H119 F8 In2 N6 O0.50 Pt'
_cod_database_code               7000898
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.254325(11) 0.064435(10) 0.264003(8) 0.02690(6) Uani 1 1 d . . .
In1 In 0.27079(2) 0.174242(18) 0.328021(14) 0.02993(10) Uani 1 1 d . . .
In2 In 0.237208(18) -0.057723(17) 0.214850(13) 0.02411(9) Uani 1 1 d . . .
F1 F 0.08635(15) 0.01675(17) 0.22105(12) 0.0493(8) Uani 1 1 d . . .
F2 F -0.02706(18) 0.0777(2) 0.14773(13) 0.0681(11) Uani 1 1 d . . .
F3 F 0.1139(2) 0.26789(17) 0.11450(13) 0.0789(12) Uani 1 1 d . . .
F4 F 0.22765(19) 0.20938(16) 0.18886(12) 0.0594(10) Uani 1 1 d . . .
F5 F 0.3000(2) -0.0168(2) 0.38898(14) 0.0776(12) Uani 1 1 d . . .
F6 F 0.4251(3) -0.0562(2) 0.45983(19) 0.1173(17) Uani 1 1 d U . .
F7 F 0.5353(3) 0.0286(3) 0.3257(2) 0.1188(16) Uani 1 1 d U . .
F8 F 0.4108(2) 0.0668(2) 0.25456(18) 0.0830(12) Uani 1 1 d . . .
O1 O 0.0000 0.0000 0.5000 0.0714(18) Uiso 1 2 d SD . .
N1 N 0.28530(19) 0.29118(18) 0.33694(14) 0.0220(9) Uani 1 1 d . . .
N2 N 0.2774(2) 0.22444(19) 0.41102(14) 0.0251(9) Uani 1 1 d . . .
N3 N 0.2937(2) 0.35426(19) 0.42517(14) 0.0231(9) Uani 1 1 d . . .
N4 N 0.23162(19) -0.14271(18) 0.14969(14) 0.0200(9) Uani 1 1 d . . .
N5 N 0.2207(2) -0.17002(19) 0.23579(14) 0.0225(9) Uani 1 1 d . . .
N6 N 0.2043(2) -0.26775(19) 0.16749(15) 0.0251(9) Uani 1 1 d . . .
C1 C 0.2852(2) 0.2926(2) 0.39277(18) 0.0235(11) Uani 1 1 d . . .
C2 C 0.2559(2) 0.3424(2) 0.29207(17) 0.0210(11) Uani 1 1 d . . .
C3 C 0.1832(3) 0.3615(2) 0.27600(18) 0.0266(12) Uani 1 1 d . . .
C4 C 0.1560(3) 0.4012(3) 0.2257(2) 0.0381(14) Uani 1 1 d . . .
H4 H 0.1072 0.4137 0.2138 0.046 Uiso 1 1 calc R . .
C5 C 0.1979(3) 0.4230(3) 0.1925(2) 0.0446(15) Uani 1 1 d . . .
H5 H 0.1775 0.4490 0.1577 0.053 Uiso 1 1 calc R . .
C6 C 0.2685(3) 0.4072(3) 0.2098(2) 0.0385(14) Uani 1 1 d . . .
H6 H 0.2972 0.4247 0.1877 0.046 Uiso 1 1 calc R . .
C7 C 0.2997(3) 0.3659(3) 0.25908(19) 0.0293(12) Uani 1 1 d . . .
C8 C 0.1351(3) 0.3353(3) 0.3098(2) 0.0313(12) Uani 1 1 d . . .
H8 H 0.1653 0.3282 0.3506 0.038 Uiso 1 1 calc R . .
C9 C 0.1017(3) 0.2620(3) 0.2882(2) 0.0449(15) Uani 1 1 d . . .
H9A H 0.0708 0.2670 0.2485 0.067 Uiso 1 1 calc R . .
H9B H 0.0738 0.2452 0.3128 0.067 Uiso 1 1 calc R . .
H9C H 0.1391 0.2266 0.2894 0.067 Uiso 1 1 calc R . .
C10 C 0.0776(3) 0.3901(3) 0.3111(2) 0.0472(15) Uani 1 1 d . . .
H10A H 0.0996 0.4368 0.3255 0.071 Uiso 1 1 calc R . .
H10B H 0.0512 0.3722 0.3365 0.071 Uiso 1 1 calc R . .
H10C H 0.0452 0.3964 0.2720 0.071 Uiso 1 1 calc R . .
C11 C 0.3772(3) 0.3450(3) 0.2758(2) 0.0396(14) Uani 1 1 d . . .
H11 H 0.3936 0.3375 0.3185 0.047 Uiso 1 1 calc R . .
C12 C 0.3878(3) 0.2733(3) 0.2477(2) 0.0575(17) Uani 1 1 d . . .
H12A H 0.3607 0.2349 0.2593 0.086 Uiso 1 1 calc R . .
H12B H 0.4381 0.2605 0.2601 0.086 Uiso 1 1 calc R . .
H12C H 0.3712 0.2786 0.2057 0.086 Uiso 1 1 calc R . .
C13 C 0.4235(3) 0.4048(3) 0.2620(2) 0.0609(19) Uani 1 1 d . . .
H13A H 0.4146 0.4076 0.2202 0.091 Uiso 1 1 calc R . .
H13B H 0.4735 0.3935 0.2808 0.091 Uiso 1 1 calc R . .
H13C H 0.4119 0.4515 0.2763 0.091 Uiso 1 1 calc R . .
C14 C 0.3005(3) 0.1966(2) 0.46842(18) 0.0251(11) Uani 1 1 d . . .
C15 C 0.2490(3) 0.1635(3) 0.4891(2) 0.0331(13) Uani 1 1 d . . .
C16 C 0.2713(3) 0.1337(3) 0.5444(2) 0.0518(16) Uani 1 1 d . . .
H16 H 0.2375 0.1122 0.5600 0.062 Uiso 1 1 calc R . .
C17 C 0.3414(4) 0.1353(3) 0.5765(2) 0.0535(17) Uani 1 1 d . . .
H17 H 0.3554 0.1148 0.6141 0.064 Uiso 1 1 calc R . .
C18 C 0.3917(3) 0.1657(3) 0.5554(2) 0.0419(14) Uani 1 1 d . . .
H18 H 0.4399 0.1658 0.5785 0.050 Uiso 1 1 calc R . .
C19 C 0.3731(3) 0.1967(2) 0.50061(19) 0.0310(12) Uani 1 1 d . . .
C20 C 0.1720(3) 0.1578(3) 0.4520(2) 0.0425(14) Uani 1 1 d . . .
H20 H 0.1631 0.1977 0.4228 0.051 Uiso 1 1 calc R . .
C21 C 0.1620(3) 0.0861(3) 0.4196(3) 0.0592(18) Uani 1 1 d . . .
H21A H 0.1946 0.0837 0.3963 0.089 Uiso 1 1 calc R . .
H21B H 0.1131 0.0826 0.3943 0.089 Uiso 1 1 calc R . .
H21C H 0.1718 0.0459 0.4472 0.089 Uiso 1 1 calc R . .
C22 C 0.1185(3) 0.1660(4) 0.4849(3) 0.0682(19) Uani 1 1 d . . .
H22A H 0.1217 0.1241 0.5104 0.102 Uiso 1 1 calc R . .
H22B H 0.0707 0.1686 0.4576 0.102 Uiso 1 1 calc R . .
H22C H 0.1285 0.2105 0.5080 0.102 Uiso 1 1 calc R . .
C23 C 0.4290(3) 0.2247(3) 0.4751(2) 0.0333(13) Uani 1 1 d . . .
H23 H 0.4081 0.2663 0.4490 0.040 Uiso 1 1 calc R . .
C24 C 0.4486(3) 0.1656(3) 0.4384(2) 0.0436(15) Uani 1 1 d . . .
H24A H 0.4717 0.1253 0.4633 0.065 Uiso 1 1 calc R . .
H24B H 0.4810 0.1857 0.4189 0.065 Uiso 1 1 calc R . .
H24C H 0.4056 0.1480 0.4096 0.065 Uiso 1 1 calc R . .
C25 C 0.4951(3) 0.2523(3) 0.5203(2) 0.0463(15) Uani 1 1 d . . .
H25A H 0.4814 0.2857 0.5465 0.069 Uiso 1 1 calc R . .
H25B H 0.5252 0.2779 0.5013 0.069 Uiso 1 1 calc R . .
H25C H 0.5212 0.2112 0.5423 0.069 Uiso 1 1 calc R . .
C26 C 0.3309(2) 0.4160(2) 0.40747(19) 0.0248(11) Uani 1 1 d . . .
H26 H 0.3356 0.4016 0.3692 0.030 Uiso 1 1 calc R . .
C27 C 0.2914(3) 0.4877(3) 0.3969(2) 0.0377(13) Uani 1 1 d . . .
H27A H 0.2888 0.5077 0.4339 0.045 Uiso 1 1 calc R . .
H27B H 0.2425 0.4798 0.3715 0.045 Uiso 1 1 calc R . .
C28 C 0.3292(3) 0.5415(3) 0.3686(2) 0.0532(17) Uani 1 1 d . . .
H28A H 0.3281 0.5231 0.3301 0.064 Uiso 1 1 calc R . .
H28B H 0.3038 0.5886 0.3631 0.064 Uiso 1 1 calc R . .
C29 C 0.4057(3) 0.5531(3) 0.4050(2) 0.0448(15) Uani 1 1 d . . .
H29A H 0.4297 0.5848 0.3839 0.054 Uiso 1 1 calc R . .
H29B H 0.4067 0.5779 0.4413 0.054 Uiso 1 1 calc R . .
C30 C 0.4448(3) 0.4820(3) 0.4188(2) 0.0367(13) Uani 1 1 d . . .
H30A H 0.4930 0.4911 0.4452 0.044 Uiso 1 1 calc R . .
H30B H 0.4497 0.4608 0.3828 0.044 Uiso 1 1 calc R . .
C31 C 0.4072(3) 0.4280(3) 0.4467(2) 0.0372(13) Uani 1 1 d . . .
H31A H 0.4064 0.4467 0.4846 0.045 Uiso 1 1 calc R . .
H31B H 0.4331 0.3812 0.4529 0.045 Uiso 1 1 calc R . .
C32 C 0.2657(3) 0.3573(2) 0.47532(18) 0.0285(12) Uani 1 1 d . . .
H32 H 0.2508 0.3066 0.4808 0.034 Uiso 1 1 calc R . .
C33 C 0.3208(3) 0.3783(3) 0.53228(19) 0.0432(15) Uani 1 1 d . . .
H33A H 0.3629 0.3467 0.5390 0.052 Uiso 1 1 calc R . .
H33B H 0.3359 0.4292 0.5301 0.052 Uiso 1 1 calc R . .
C34 C 0.2901(3) 0.3703(3) 0.5819(2) 0.0530(17) Uani 1 1 d . . .
H34A H 0.3259 0.3850 0.6183 0.064 Uiso 1 1 calc R . .
H34B H 0.2779 0.3188 0.5856 0.064 Uiso 1 1 calc R . .
C35 C 0.2237(3) 0.4173(3) 0.5724(2) 0.0494(17) Uani 1 1 d . . .
H35A H 0.2036 0.4099 0.6046 0.059 Uiso 1 1 calc R . .
H35B H 0.2365 0.4692 0.5717 0.059 Uiso 1 1 calc R . .
C36 C 0.1694(3) 0.3975(3) 0.5163(2) 0.0475(16) Uani 1 1 d . . .
H36A H 0.1278 0.4298 0.5099 0.057 Uiso 1 1 calc R . .
H36B H 0.1534 0.3469 0.5185 0.057 Uiso 1 1 calc R . .
C37 C 0.1994(3) 0.4044(3) 0.4658(2) 0.0376(13) Uani 1 1 d . . .
H37A H 0.2115 0.4558 0.4614 0.045 Uiso 1 1 calc R . .
H37B H 0.1632 0.3892 0.4298 0.045 Uiso 1 1 calc R . .
C38 C 0.2186(2) -0.1968(2) 0.18328(18) 0.0229(11) Uani 1 1 d . . .
C39 C 0.2148(3) -0.1389(2) 0.08866(17) 0.0206(11) Uani 1 1 d . . .
C40 C 0.2721(3) -0.1327(2) 0.06588(18) 0.0253(12) Uani 1 1 d . . .
C41 C 0.2572(3) -0.1225(2) 0.0067(2) 0.0346(13) Uani 1 1 d . . .
H41 H 0.2951 -0.1192 -0.0094 0.042 Uiso 1 1 calc R . .
C42 C 0.1875(3) -0.1169(3) -0.0295(2) 0.0369(14) Uani 1 1 d . . .
H42 H 0.1781 -0.1108 -0.0699 0.044 Uiso 1 1 calc R . .
C43 C 0.1329(3) -0.1203(3) -0.00568(19) 0.0340(13) Uani 1 1 d . . .
H43 H 0.0856 -0.1155 -0.0301 0.041 Uiso 1 1 calc R . .
C44 C 0.1449(3) -0.1307(2) 0.05336(18) 0.0258(12) Uani 1 1 d . . .
C45 C 0.3479(3) -0.1353(3) 0.1051(2) 0.0308(12) Uani 1 1 d . . .
H45 H 0.3485 -0.1666 0.1388 0.037 Uiso 1 1 calc R . .
C46 C 0.4002(3) -0.1681(3) 0.0771(2) 0.0505(16) Uani 1 1 d . . .
H46A H 0.4054 -0.1354 0.0469 0.076 Uiso 1 1 calc R . .
H46B H 0.3825 -0.2152 0.0602 0.076 Uiso 1 1 calc R . .
H46C H 0.4462 -0.1745 0.1064 0.076 Uiso 1 1 calc R . .
C47 C 0.3723(3) -0.0594(3) 0.1284(2) 0.0424(14) Uani 1 1 d . . .
H47A H 0.4190 -0.0627 0.1574 0.064 Uiso 1 1 calc R . .
H47B H 0.3383 -0.0388 0.1461 0.064 Uiso 1 1 calc R . .
H47C H 0.3754 -0.0281 0.0967 0.064 Uiso 1 1 calc R . .
C48 C 0.0831(3) -0.1296(3) 0.07791(19) 0.0291(12) Uani 1 1 d . . .
H48 H 0.0989 -0.1537 0.1165 0.035 Uiso 1 1 calc R . .
C49 C 0.0172(3) -0.1694(3) 0.0414(2) 0.0452(15) Uani 1 1 d . . .
H49A H -0.0024 -0.1438 0.0047 0.068 Uiso 1 1 calc R . .
H49B H -0.0182 -0.1708 0.0621 0.068 Uiso 1 1 calc R . .
H49C H 0.0298 -0.2190 0.0340 0.068 Uiso 1 1 calc R . .
C50 C 0.0641(3) -0.0498(3) 0.0872(2) 0.0445(15) Uani 1 1 d . . .
H50A H 0.1069 -0.0239 0.1091 0.067 Uiso 1 1 calc R . .
H50B H 0.0294 -0.0490 0.1086 0.067 Uiso 1 1 calc R . .
H50C H 0.0439 -0.0263 0.0497 0.067 Uiso 1 1 calc R . .
C51 C 0.2486(3) -0.2054(2) 0.29030(18) 0.0241(11) Uani 1 1 d . . .
C52 C 0.2079(3) -0.2034(3) 0.32876(18) 0.0283(12) Uani 1 1 d . . .
C53 C 0.2377(3) -0.2300(3) 0.3840(2) 0.0391(14) Uani 1 1 d . . .
H53 H 0.2109 -0.2288 0.4104 0.047 Uiso 1 1 calc R . .
C54 C 0.3043(3) -0.2579(3) 0.4014(2) 0.0425(15) Uani 1 1 d . . .
H54 H 0.3234 -0.2758 0.4396 0.051 Uiso 1 1 calc R . .
C55 C 0.3443(3) -0.2602(3) 0.3640(2) 0.0361(13) Uani 1 1 d . . .
H55 H 0.3909 -0.2795 0.3768 0.043 Uiso 1 1 calc R . .
C56 C 0.3176(3) -0.2348(2) 0.30771(18) 0.0244(11) Uani 1 1 d . . .
C57 C 0.1346(3) -0.1691(3) 0.3120(2) 0.0345(13) Uani 1 1 d . . .
H57 H 0.1159 -0.1690 0.2689 0.041 Uiso 1 1 calc R . .
C58 C 0.0822(3) -0.2116(3) 0.3347(2) 0.0479(15) Uani 1 1 d . . .
H58A H 0.0822 -0.2627 0.3234 0.072 Uiso 1 1 calc R . .
H58B H 0.0346 -0.1913 0.3184 0.072 Uiso 1 1 calc R . .
H58C H 0.0963 -0.2080 0.3768 0.072 Uiso 1 1 calc R . .
C59 C 0.1393(3) -0.0900(3) 0.3324(2) 0.0447(15) Uani 1 1 d . . .
H59A H 0.1581 -0.0884 0.3745 0.067 Uiso 1 1 calc R . .
H59B H 0.0920 -0.0681 0.3201 0.067 Uiso 1 1 calc R . .
H59C H 0.1708 -0.0629 0.3156 0.067 Uiso 1 1 calc R . .
C60 C 0.3661(3) -0.2319(2) 0.26997(19) 0.0294(12) Uani 1 1 d . . .
H60 H 0.3357 -0.2333 0.2289 0.035 Uiso 1 1 calc R . .
C61 C 0.4069(3) -0.1598(3) 0.2793(2) 0.0436(14) Uani 1 1 d . . .
H61A H 0.3733 -0.1193 0.2708 0.065 Uiso 1 1 calc R . .
H61B H 0.4366 -0.1575 0.2536 0.065 Uiso 1 1 calc R . .
H61C H 0.4370 -0.1566 0.3194 0.065 Uiso 1 1 calc R . .
C62 C 0.4183(3) -0.2954(3) 0.2792(2) 0.0448(15) Uani 1 1 d . . .
H62A H 0.4539 -0.2908 0.3171 0.067 Uiso 1 1 calc R . .
H62B H 0.4419 -0.2947 0.2492 0.067 Uiso 1 1 calc R . .
H62C H 0.3927 -0.3413 0.2774 0.067 Uiso 1 1 calc R . .
C63 C 0.2300(3) -0.2986(2) 0.12074(18) 0.0279(12) Uani 1 1 d . . .
H63 H 0.2553 -0.2580 0.1081 0.033 Uiso 1 1 calc R . .
C64 C 0.2841(3) -0.3594(3) 0.1395(2) 0.0541(18) Uani 1 1 d . . .
H64A H 0.2609 -0.4034 0.1486 0.065 Uiso 1 1 calc R . .
H64B H 0.3219 -0.3446 0.1746 0.065 Uiso 1 1 calc R . .
C65 C 0.3162(4) -0.3761(4) 0.0911(2) 0.067(2) Uani 1 1 d . . .
H65A H 0.3420 -0.3328 0.0840 0.080 Uiso 1 1 calc R . .
H65B H 0.3507 -0.4162 0.1033 0.080 Uiso 1 1 calc R . .
C66 C 0.2603(4) -0.3972(3) 0.0357(2) 0.065(2) Uani 1 1 d . . .
H66A H 0.2380 -0.4436 0.0412 0.078 Uiso 1 1 calc R . .
H66B H 0.2824 -0.4040 0.0047 0.078 Uiso 1 1 calc R . .
C67 C 0.2045(3) -0.3379(3) 0.0188(2) 0.0526(17) Uani 1 1 d . . .
H67A H 0.1669 -0.3528 -0.0164 0.063 Uiso 1 1 calc R . .
H67B H 0.2264 -0.2928 0.0099 0.063 Uiso 1 1 calc R . .
C68 C 0.1716(3) -0.3225(3) 0.06659(19) 0.0406(14) Uani 1 1 d . . .
H68A H 0.1481 -0.3667 0.0749 0.049 Uiso 1 1 calc R . .
H68B H 0.1356 -0.2837 0.0543 0.049 Uiso 1 1 calc R . .
C69 C 0.1606(3) -0.3095(2) 0.19729(18) 0.0261(12) Uani 1 1 d . . .
H69 H 0.1554 -0.2767 0.2285 0.031 Uiso 1 1 calc R . .
C70 C 0.0859(3) -0.3249(3) 0.1597(2) 0.0397(14) Uani 1 1 d . . .
H70A H 0.0869 -0.3603 0.1294 0.048 Uiso 1 1 calc R . .
H70B H 0.0639 -0.2795 0.1407 0.048 Uiso 1 1 calc R . .
C71 C 0.0419(3) -0.3554(3) 0.1961(2) 0.0423(14) Uani 1 1 d . . .
H71A H 0.0372 -0.3182 0.2240 0.051 Uiso 1 1 calc R . .
H71B H -0.0061 -0.3675 0.1708 0.051 Uiso 1 1 calc R . .
C72 C 0.0757(3) -0.4224(3) 0.2281(2) 0.0402(14) Uani 1 1 d . . .
H72A H 0.0755 -0.4614 0.2001 0.048 Uiso 1 1 calc R . .
H72B H 0.0476 -0.4393 0.2531 0.048 Uiso 1 1 calc R . .
C73 C 0.1511(3) -0.4080(3) 0.2648(2) 0.0501(17) Uani 1 1 d . . .
H73A H 0.1724 -0.4536 0.2838 0.060 Uiso 1 1 calc R . .
H73B H 0.1511 -0.3723 0.2952 0.060 Uiso 1 1 calc R . .
C74 C 0.1956(3) -0.3788(3) 0.2282(2) 0.0403(14) Uani 1 1 d . . .
H74A H 0.1989 -0.4157 0.1995 0.048 Uiso 1 1 calc R . .
H74B H 0.2442 -0.3678 0.2531 0.048 Uiso 1 1 calc R . .
C75 C 0.1632(3) 0.1097(3) 0.20903(18) 0.0292(12) Uani 1 1 d . . .
C76 C 0.0962(3) 0.0807(3) 0.1963(2) 0.0359(13) Uani 1 1 d . . .
C77 C 0.0361(3) 0.1114(3) 0.1581(2) 0.0444(15) Uani 1 1 d . . .
C78 C 0.0412(3) 0.1749(3) 0.1299(2) 0.0494(17) Uani 1 1 d . . .
H78 H 0.0007 0.1964 0.1035 0.059 Uiso 1 1 calc R . .
C79 C 0.1057(4) 0.2054(3) 0.1409(2) 0.0485(17) Uani 1 1 d . . .
C80 C 0.1644(3) 0.1735(3) 0.1796(2) 0.0365(13) Uani 1 1 d . . .
C81 C 0.3498(3) 0.0266(3) 0.3185(2) 0.0369(14) Uani 1 1 d . . .
C82 C 0.3571(4) -0.0060(3) 0.3709(3) 0.0546(18) Uani 1 1 d . . .
C83 C 0.4232(5) -0.0267(4) 0.4085(3) 0.077(2) Uani 1 1 d U . .
C84 C 0.4829(4) -0.0149(4) 0.3943(3) 0.078(2) Uani 1 1 d U . .
H84 H 0.5277 -0.0278 0.4200 0.093 Uiso 1 1 calc R . .
C85 C 0.4778(4) 0.0153(4) 0.3434(4) 0.076(2) Uani 1 1 d U . .
C86 C 0.4116(4) 0.0357(3) 0.3054(3) 0.0574(18) Uani 1 1 d U . .
C87 C 0.0272(7) -0.0524(7) 0.4752(5) 0.066(4) Uiso 0.50 1 d PD A 1
H87A H 0.0233 -0.0991 0.4941 0.079 Uiso 0.50 1 calc PR A 1
H87B H 0.0782 -0.0424 0.4822 0.079 Uiso 0.50 1 calc PR A 1
C88 C -0.0069(8) -0.0604(9) 0.4119(5) 0.071(5) Uiso 0.50 1 d PD A 1
H88A H -0.0553 -0.0787 0.4047 0.107 Uiso 0.50 1 calc PR A 1
H88B H 0.0203 -0.0947 0.3963 0.107 Uiso 0.50 1 calc PR A 1
H88C H -0.0083 -0.0131 0.3932 0.107 Uiso 0.50 1 calc PR A 1
C87A C -0.0234(7) -0.0175(7) 0.4440(5) 0.069(4) Uiso 0.50 1 d PD A 2
H87C H -0.0127 0.0230 0.4211 0.083 Uiso 0.50 1 calc PR A 2
H87D H -0.0754 -0.0234 0.4325 0.083 Uiso 0.50 1 calc PR A 2
C88A C 0.0093(9) -0.0862(8) 0.4299(7) 0.087(6) Uiso 0.50 1 d PD A 2
H88D H 0.0601 -0.0788 0.4368 0.130 Uiso 0.50 1 calc PR A 2
H88E H -0.0131 -0.0988 0.3894 0.130 Uiso 0.50 1 calc PR A 2
H88F H 0.0020 -0.1258 0.4545 0.130 Uiso 0.50 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
_geom_angle_publ_flag
C75 Pt1 C81 175.5(2) . . ?
C75 Pt1 In1 90.04(12) . . ?
C81 Pt1 In1 87.27(13) . . ?
C75 Pt1 In2 94.99(13) . . ?
C81 Pt1 In2 88.21(13) . . ?
In1 Pt1 In2 170.185(13) . . ?
N1 In1 N2 61.36(13) . . ?
N1 In1 Pt1 147.90(9) . . ?
N2 In1 Pt1 150.71(9) . . ?
N5 In2 N4 61.07(12) . . ?
N5 In2 Pt1 138.08(9) . . ?
N4 In2 Pt1 160.68(9) . . ?
C87 O1 C87 180.0(8) . 3_556 ?
C87 O1 C87A 55.2(7) . . ?
C87 O1 C87A 124.8(7) 3_556 . ?
C87 O1 C87A 124.8(7) . 3_556 ?
C87 O1 C87A 55.2(7) 3_556 3_556 ?
C87A O1 C87A 180.000(3) . 3_556 ?
C1 N1 C2 128.9(4) . . ?
C1 N1 In1 94.5(3) . . ?
C2 N1 In1 124.6(3) . . ?
C1 N2 C14 128.2(4) . . ?
C1 N2 In1 94.0(3) . . ?
C14 N2 In1 131.5(3) . . ?
C1 N3 C32 119.7(4) . . ?
C1 N3 C26 117.0(4) . . ?
C32 N3 C26 123.3(3) . . ?
C38 N4 C39 129.5(4) . . ?
C38 N4 In2 93.7(2) . . ?
C39 N4 In2 131.3(3) . . ?
C38 N5 C51 126.9(4) . . ?
C38 N5 In2 95.1(3) . . ?
C51 N5 In2 127.3(3) . . ?
C38 N6 C63 119.2(4) . . ?
C38 N6 C69 117.1(4) . . ?
C63 N6 C69 123.7(3) . . ?
N2 C1 N1 110.2(4) . . ?
N2 C1 N3 126.0(4) . . ?
N1 C1 N3 123.8(4) . . ?
C7 C2 C3 120.9(4) . . ?
C7 C2 N1 117.2(4) . . ?
C3 C2 N1 121.4(4) . . ?
C4 C3 C2 117.8(5) . . ?
C4 C3 C8 120.4(5) . . ?
C2 C3 C8 121.7(4) . . ?
C5 C4 C3 121.8(5) . . ?
C6 C5 C4 119.9(5) . . ?
C5 C6 C7 121.8(5) . . ?
C6 C7 C2 117.7(5) . . ?
C6 C7 C11 121.2(5) . . ?
C2 C7 C11 121.1(4) . . ?
C3 C8 C9 111.9(4) . . ?
C3 C8 C10 113.3(4) . . ?
C9 C8 C10 110.1(4) . . ?
C7 C11 C12 111.3(4) . . ?
C7 C11 C13 112.6(5) . . ?
C12 C11 C13 110.5(5) . . ?
C15 C14 C19 122.0(4) . . ?
C15 C14 N2 117.0(4) . . ?
C19 C14 N2 120.8(4) . . ?
C16 C15 C14 117.7(5) . . ?
C16 C15 C20 120.8(5) . . ?
C14 C15 C20 121.5(4) . . ?
C17 C16 C15 120.7(5) . . ?
C18 C17 C16 121.4(5) . . ?
C17 C18 C19 120.9(5) . . ?
C18 C19 C14 117.3(5) . . ?
C18 C19 C23 121.2(5) . . ?
C14 C19 C23 121.4(4) . . ?
C22 C20 C21 110.9(5) . . ?
C22 C20 C15 114.5(5) . . ?
C21 C20 C15 108.5(5) . . ?
C19 C23 C25 113.1(4) . . ?
C19 C23 C24 110.1(4) . . ?
C25 C23 C24 110.2(4) . . ?
N3 C26 C27 116.1(4) . . ?
N3 C26 C31 114.2(4) . . ?
C27 C26 C31 109.9(4) . . ?
C26 C27 C28 110.1(4) . . ?
C29 C28 C27 111.5(4) . . ?
C30 C29 C28 111.3(4) . . ?
C29 C30 C31 112.3(4) . . ?
C30 C31 C26 109.9(4) . . ?
N3 C32 C33 114.3(4) . . ?
N3 C32 C37 114.4(4) . . ?
C33 C32 C37 109.7(4) . . ?
C34 C33 C32 110.4(5) . . ?
C33 C34 C35 111.0(5) . . ?
C36 C35 C34 110.3(4) . . ?
C35 C36 C37 111.4(5) . . ?
C36 C37 C32 110.9(4) . . ?
N4 C38 N5 110.0(4) . . ?
N4 C38 N6 126.2(4) . . ?
N5 C38 N6 123.7(4) . . ?
C44 C39 C40 121.0(4) . . ?
C44 C39 N4 121.5(4) . . ?
C40 C39 N4 116.9(4) . . ?
C41 C40 C39 118.2(4) . . ?
C41 C40 C45 121.0(5) . . ?
C39 C40 C45 120.8(4) . . ?
C40 C41 C42 121.4(5) . . ?
C43 C42 C41 119.0(4) . . ?
C42 C43 C44 121.9(5) . . ?
C43 C44 C39 118.4(5) . . ?
C43 C44 C48 119.8(4) . . ?
C39 C44 C48 121.8(4) . . ?
C40 C45 C46 114.1(4) . . ?
C40 C45 C47 110.2(4) . . ?
C46 C45 C47 110.2(4) . . ?
C44 C48 C49 114.6(4) . . ?
C44 C48 C50 109.3(4) . . ?
C49 C48 C50 109.6(4) . . ?
C52 C51 C56 120.5(4) . . ?
C52 C51 N5 117.8(4) . . ?
C56 C51 N5 121.4(4) . . ?
C53 C52 C51 118.3(5) . . ?
C53 C52 C57 119.9(4) . . ?
C51 C52 C57 121.6(4) . . ?
C54 C53 C52 121.7(5) . . ?
C53 C54 C55 120.3(5) . . ?
C54 C55 C56 121.1(5) . . ?
C55 C56 C51 118.1(4) . . ?
C55 C56 C60 119.0(4) . . ?
C51 C56 C60 122.6(4) . . ?
C52 C57 C58 112.8(4) . . ?
C52 C57 C59 110.3(4) . . ?
C58 C57 C59 110.5(4) . . ?
C56 C60 C62 114.0(4) . . ?
C56 C60 C61 110.1(4) . . ?
C62 C60 C61 109.6(4) . . ?
N6 C63 C64 115.1(4) . . ?
N6 C63 C68 114.9(4) . . ?
C64 C63 C68 109.1(4) . . ?
C63 C64 C65 109.7(4) . . ?
C66 C65 C64 111.9(6) . . ?
C65 C66 C67 109.5(5) . . ?
C66 C67 C68 111.9(5) . . ?
C67 C68 C63 108.9(4) . . ?
N6 C69 C70 114.0(4) . . ?
N6 C69 C74 114.9(4) . . ?
C70 C69 C74 110.8(4) . . ?
C69 C70 C71 110.2(4) . . ?
C72 C71 C70 111.1(5) . . ?
C71 C72 C73 111.6(4) . . ?
C72 C73 C74 111.0(4) . . ?
C73 C74 C69 108.8(4) . . ?
C80 C75 C76 112.3(5) . . ?
C80 C75 Pt1 122.0(4) . . ?
C76 C75 Pt1 125.6(4) . . ?
F1 C76 C75 119.5(4) . . ?
F1 C76 C77 116.0(5) . . ?
C75 C76 C77 124.5(5) . . ?
F2 C77 C78 120.1(5) . . ?
F2 C77 C76 119.8(5) . . ?
C78 C77 C76 120.1(6) . . ?
C79 C78 C77 117.6(5) . . ?
C78 C79 F3 120.2(5) . . ?
C78 C79 C80 120.7(5) . . ?
F3 C79 C80 119.1(6) . . ?
F4 C80 C75 118.8(5) . . ?
F4 C80 C79 116.4(5) . . ?
C75 C80 C79 124.8(6) . . ?
C86 C81 C82 114.8(6) . . ?
C86 C81 Pt1 121.3(5) . . ?
C82 C81 Pt1 123.9(5) . . ?
F5 C82 C81 120.2(5) . . ?
F5 C82 C83 117.2(7) . . ?
C81 C82 C83 122.5(7) . . ?
C84 C83 F6 121.4(7) . . ?
C84 C83 C82 120.4(8) . . ?
F6 C83 C82 118.2(8) . . ?
C85 C84 C83 118.7(7) . . ?
C84 C85 F7 122.4(8) . . ?
C84 C85 C86 121.0(8) . . ?
F7 C85 C86 116.6(8) . . ?
F8 C86 C81 119.9(6) . . ?
F8 C86 C85 117.6(7) . . ?
C81 C86 C85 122.5(7) . . ?
O1 C87 C88 114.8(11) . . ?
O1 C87A C88A 113.2(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C75 2.070(5) . ?
Pt1 C81 2.075(5) . ?
Pt1 In1 2.5130(5) . ?
Pt1 In2 2.5221(5) . ?
In1 N1 2.175(3) . ?
In1 N2 2.189(3) . ?
In2 N5 2.178(3) . ?
In2 N4 2.207(3) . ?
F1 C76 1.363(5) . ?
F2 C77 1.351(6) . ?
F3 C79 1.352(6) . ?
F4 C80 1.374(6) . ?
F5 C82 1.347(7) . ?
F6 C83 1.351(8) . ?
F7 C85 1.357(8) . ?
F8 C86 1.359(7) . ?
O1 C87 1.336(11) . ?
O1 C87 1.336(11) 3_556 ?
O1 C87A 1.338(11) . ?
O1 C87A 1.338(11) 3_556 ?
N1 C1 1.360(5) . ?
N1 C2 1.427(5) . ?
N2 C1 1.356(5) . ?
N2 C14 1.427(5) . ?
N3 C1 1.364(5) . ?
N3 C32 1.486(5) . ?
N3 C26 1.488(5) . ?
N4 C38 1.361(5) . ?
N4 C39 1.422(5) . ?
N5 C38 1.358(5) . ?
N5 C51 1.430(5) . ?
N6 C38 1.368(5) . ?
N6 C63 1.493(5) . ?
N6 C69 1.499(6) . ?
C2 C7 1.417(6) . ?
C2 C3 1.417(6) . ?
C3 C4 1.386(6) . ?
C3 C8 1.516(6) . ?
C4 C5 1.382(7) . ?
C5 C6 1.366(7) . ?
C6 C7 1.396(6) . ?
C7 C11 1.515(7) . ?
C8 C9 1.526(6) . ?
C8 C10 1.529(6) . ?
C11 C12 1.530(7) . ?
C11 C13 1.533(7) . ?
C14 C15 1.405(6) . ?
C14 C19 1.416(6) . ?
C15 C16 1.394(7) . ?
C15 C20 1.523(7) . ?
C16 C17 1.373(8) . ?
C17 C18 1.372(7) . ?
C18 C19 1.395(6) . ?
C19 C23 1.515(7) . ?
C20 C22 1.518(7) . ?
C20 C21 1.520(7) . ?
C23 C25 1.521(6) . ?
C23 C24 1.530(6) . ?
C26 C27 1.516(6) . ?
C26 C31 1.541(6) . ?
C27 C28 1.527(7) . ?
C28 C29 1.522(7) . ?
C29 C30 1.507(7) . ?
C30 C31 1.520(6) . ?
C32 C33 1.532(6) . ?
C32 C37 1.532(6) . ?
C33 C34 1.515(7) . ?
C34 C35 1.531(7) . ?
C35 C36 1.504(7) . ?
C36 C37 1.525(7) . ?
C39 C44 1.399(6) . ?
C39 C40 1.411(6) . ?
C40 C41 1.392(6) . ?
C40 C45 1.517(6) . ?
C41 C42 1.399(7) . ?
C42 C43 1.374(7) . ?
C43 C44 1.397(6) . ?
C44 C48 1.517(6) . ?
C45 C46 1.526(6) . ?
C45 C47 1.532(7) . ?
C48 C49 1.526(6) . ?
C48 C50 1.550(6) . ?
C51 C52 1.408(6) . ?
C51 C56 1.411(6) . ?
C52 C53 1.384(6) . ?
C52 C57 1.522(7) . ?
C53 C54 1.359(7) . ?
C54 C55 1.378(7) . ?
C55 C56 1.391(6) . ?
C56 C60 1.519(6) . ?
C57 C58 1.531(7) . ?
C57 C59 1.533(7) . ?
C60 C62 1.532(6) . ?
C60 C61 1.535(6) . ?
C63 C64 1.521(6) . ?
C63 C68 1.532(6) . ?
C64 C65 1.530(7) . ?
C65 C66 1.512(8) . ?
C66 C67 1.520(8) . ?
C67 C68 1.521(7) . ?
C69 C70 1.514(6) . ?
C69 C74 1.537(6) . ?
C70 C71 1.524(7) . ?
C71 C72 1.503(7) . ?
C72 C73 1.515(7) . ?
C73 C74 1.528(7) . ?
C75 C80 1.380(6) . ?
C75 C76 1.378(7) . ?
C76 C77 1.389(7) . ?
C77 C78 1.375(8) . ?
C78 C79 1.347(8) . ?
C79 C80 1.384(7) . ?
C81 C86 1.366(8) . ?
C81 C82 1.378(8) . ?
C82 C83 1.404(9) . ?
C83 C84 1.348(10) . ?
C84 C85 1.333(10) . ?
C85 C86 1.408(9) . ?
C87 C88 1.490(13) . ?
C87A C88A 1.508(14) . ?
