#------------------------------------------------------------------------------
#$Date: 2018-08-11 19:30:11 +0300 (Sat, 11 Aug 2018) $
#$Revision: 209580 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/08/7000895.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_7000895
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            'C90 H124 F8 Ga2 N6 O Pt'
_chemical_formula_weight         1792.48
_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                 96.28(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.134(2)
_cell_length_b                   32.031(6)
_cell_length_c                   22.847(5)
_cell_measurement_temperature    150(2)
_cell_volume                     8827(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 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0813
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25131
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    2.251
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav, Blessing (1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3704
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.966
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         14998
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0487
_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)+(0.0345P)²+19.9476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                11557
_reflns_number_total             14998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B821984B.txt
_cod_data_source_block           compound5
_cod_original_cell_volume        8826(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7000895
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 0.349544(17) 0.388038(7) 0.244490(9) 0.02129(7) Uani 1 1 d . . .
Ga1 Ga 0.24304(5) 0.449851(18) 0.22827(3) 0.02091(14) Uani 1 1 d . . .
F1 F 0.2305(3) 0.34850(12) 0.12485(16) 0.0494(10) Uani 1 1 d . . .
O1 O 0.7504(6) 0.2406(3) 0.5793(3) 0.108(2) Uani 1 1 d . . .
N1 N 0.2830(3) 0.50674(13) 0.20099(18) 0.0189(10) Uani 1 1 d . . .
C1 C 0.1790(4) 0.52184(16) 0.2042(2) 0.0182(11) Uani 1 1 d . . .
Ga2 Ga 0.29466(5) 0.367382(18) 0.33671(3) 0.02188(14) Uani 1 1 d . . .
F2 F 0.2884(4) 0.34372(14) 0.01570(17) 0.0645(12) Uani 1 1 d . . .
N2 N 0.1184(3) 0.49029(13) 0.22477(19) 0.0192(10) Uani 1 1 d . . .
C2 C 0.3638(4) 0.51936(17) 0.1636(2) 0.0224(12) Uani 1 1 d . . .
F3 F 0.5955(3) 0.43028(13) 0.06886(17) 0.0587(11) Uani 1 1 d . . .
N3 N 0.1428(3) 0.56083(13) 0.18982(19) 0.0201(10) Uani 1 1 d . . .
C3 C 0.3437(5) 0.51650(18) 0.1020(3) 0.0282(13) Uani 1 1 d . . .
F4 F 0.5446(3) 0.43324(11) 0.18017(16) 0.0430(9) Uani 1 1 d . . .
N4 N 0.2637(4) 0.37131(13) 0.42052(19) 0.0217(10) Uani 1 1 d . . .
C4 C 0.4318(5) 0.52366(19) 0.0688(3) 0.0362(15) Uani 1 1 d . . .
H4 H 0.4201 0.5218 0.0270 0.043 Uiso 1 1 calc R . .
F5 F 0.5993(3) 0.39428(11) 0.30491(19) 0.0528(11) Uani 1 1 d . . .
N5 N 0.2380(4) 0.31468(13) 0.36762(18) 0.0214(10) Uani 1 1 d . . .
C5 C 0.5358(5) 0.5334(2) 0.0960(3) 0.0396(16) Uani 1 1 d . . .
H5 H 0.5950 0.5381 0.0728 0.048 Uiso 1 1 calc R . .
F6 F 0.7723(3) 0.34262(14) 0.3087(2) 0.0705(14) Uani 1 1 d . . .
N6 N 0.1877(4) 0.31141(14) 0.4671(2) 0.0261(11) Uani 1 1 d . . .
C6 C 0.5546(5) 0.5364(2) 0.1561(3) 0.0374(15) Uani 1 1 d . . .
H6 H 0.6270 0.5429 0.1740 0.045 Uiso 1 1 calc R . .
F7 F 0.5441(4) 0.23902(12) 0.2113(2) 0.0691(14) Uani 1 1 d . . .
C7 C 0.4694(5) 0.53014(18) 0.1914(2) 0.0263(13) Uani 1 1 d . . .
F8 F 0.3714(3) 0.29006(11) 0.20620(18) 0.0499(10) Uani 1 1 d . . .
C8 C 0.2286(5) 0.50619(18) 0.0715(2) 0.0274(13) Uani 1 1 d . . .
H8 H 0.1738 0.5188 0.0960 0.033 Uiso 1 1 calc R . .
C9 C 0.2053(6) 0.5250(2) 0.0097(3) 0.0404(16) Uani 1 1 d . . .
H9A H 0.2211 0.5550 0.0114 0.061 Uiso 1 1 calc R . .
H9B H 0.1273 0.5206 -0.0051 0.061 Uiso 1 1 calc R . .
H9C H 0.2527 0.5115 -0.0168 0.061 Uiso 1 1 calc R . .
C10 C 0.2057(5) 0.45940(19) 0.0690(3) 0.0383(16) Uani 1 1 d . . .
H10A H 0.2610 0.4455 0.0476 0.057 Uiso 1 1 calc R . .
H10B H 0.1314 0.4544 0.0487 0.057 Uiso 1 1 calc R . .
H10C H 0.2098 0.4482 0.1092 0.057 Uiso 1 1 calc R . .
C11 C 0.4872(5) 0.53517(18) 0.2584(2) 0.0277(13) Uani 1 1 d . . .
H11 H 0.4148 0.5438 0.2717 0.033 Uiso 1 1 calc R . .
C12 C 0.5720(5) 0.5693(2) 0.2774(3) 0.0406(16) Uani 1 1 d . . .
H12A H 0.6461 0.5600 0.2699 0.061 Uiso 1 1 calc R . .
H12B H 0.5714 0.5749 0.3196 0.061 Uiso 1 1 calc R . .
H12C H 0.5527 0.5948 0.2550 0.061 Uiso 1 1 calc R . .
C13 C 0.5213(5) 0.4940(2) 0.2891(3) 0.0361(15) Uani 1 1 d . . .
H13A H 0.4625 0.4733 0.2801 0.054 Uiso 1 1 calc R . .
H13B H 0.5332 0.4985 0.3318 0.054 Uiso 1 1 calc R . .
H13C H 0.5901 0.4839 0.2752 0.054 Uiso 1 1 calc R . .
C14 C 0.0261(4) 0.49415(16) 0.2583(2) 0.0208(12) Uani 1 1 d . . .
C15 C -0.0718(4) 0.47308(18) 0.2379(2) 0.0257(13) Uani 1 1 d . . .
C16 C -0.1619(4) 0.47599(19) 0.2711(3) 0.0294(14) Uani 1 1 d . . .
H16 H -0.2289 0.4619 0.2580 0.035 Uiso 1 1 calc R . .
C17 C -0.1551(5) 0.4990(2) 0.3227(3) 0.0338(15) Uani 1 1 d . . .
H17 H -0.2177 0.5012 0.3441 0.041 Uiso 1 1 calc R . .
C18 C -0.0569(5) 0.51874(19) 0.3429(3) 0.0311(14) Uani 1 1 d . . .
H18 H -0.0529 0.5344 0.3783 0.037 Uiso 1 1 calc R . .
C19 C 0.0365(4) 0.51616(16) 0.3124(2) 0.0220(12) Uani 1 1 d . . .
C20 C -0.0789(5) 0.4483(2) 0.1809(3) 0.0355(15) Uani 1 1 d . . .
H20 H -0.0279 0.4619 0.1552 0.043 Uiso 1 1 calc R . .
C21 C -0.1953(6) 0.4483(3) 0.1467(3) 0.057(2) Uani 1 1 d . . .
H21A H -0.2459 0.4321 0.1684 0.086 Uiso 1 1 calc R . .
H21B H -0.1919 0.4358 0.1078 0.086 Uiso 1 1 calc R . .
H21C H -0.2223 0.4771 0.1421 0.086 Uiso 1 1 calc R . .
C22 C -0.0396(7) 0.4046(2) 0.1909(4) 0.060(2) Uani 1 1 d . . .
H22A H 0.0346 0.4048 0.2127 0.089 Uiso 1 1 calc R . .
H22B H -0.0367 0.3908 0.1528 0.089 Uiso 1 1 calc R . .
H22C H -0.0908 0.3895 0.2136 0.089 Uiso 1 1 calc R . .
C23 C 0.1465(5) 0.53580(17) 0.3369(3) 0.0276(13) Uani 1 1 d . . .
H23 H 0.1791 0.5492 0.3032 0.033 Uiso 1 1 calc R . .
C24 C 0.2291(5) 0.50250(19) 0.3628(3) 0.0344(15) Uani 1 1 d . . .
H24A H 0.3011 0.5156 0.3748 0.052 Uiso 1 1 calc R . .
H24B H 0.2377 0.4811 0.3331 0.052 Uiso 1 1 calc R . .
H24C H 0.2012 0.4896 0.3972 0.052 Uiso 1 1 calc R . .
C25 C 0.1353(6) 0.5697(2) 0.3830(3) 0.0426(17) Uani 1 1 d . . .
H25A H 0.0792 0.5901 0.3675 0.064 Uiso 1 1 calc R . .
H25B H 0.2067 0.5839 0.3922 0.064 Uiso 1 1 calc R . .
H25C H 0.1129 0.5570 0.4189 0.064 Uiso 1 1 calc R . .
C26 C 0.2256(5) 0.59531(17) 0.1907(3) 0.0257(13) Uani 1 1 d . . .
H26 H 0.2986 0.5821 0.2042 0.031 Uiso 1 1 calc R . .
C27 C 0.2107(6) 0.6297(2) 0.2357(3) 0.0467(18) Uani 1 1 d . . .
H27A H 0.1436 0.6463 0.2227 0.056 Uiso 1 1 calc R . .
H27B H 0.2011 0.6170 0.2743 0.056 Uiso 1 1 calc R . .
C28 C 0.3126(6) 0.6580(2) 0.2416(3) 0.055(2) Uani 1 1 d . . .
H28A H 0.3024 0.6804 0.2704 0.066 Uiso 1 1 calc R . .
H28B H 0.3787 0.6416 0.2568 0.066 Uiso 1 1 calc R . .
C29 C 0.3318(6) 0.6774(2) 0.1832(3) 0.053(2) Uani 1 1 d . . .
H29A H 0.4006 0.6943 0.1882 0.064 Uiso 1 1 calc R . .
H29B H 0.2693 0.6963 0.1701 0.064 Uiso 1 1 calc R . .
C30 C 0.3417(7) 0.6442(2) 0.1369(3) 0.056(2) Uani 1 1 d . . .
H30A H 0.4099 0.6276 0.1475 0.068 Uiso 1 1 calc R . .
H30B H 0.3479 0.6577 0.0984 0.068 Uiso 1 1 calc R . .
C31 C 0.2405(6) 0.6152(2) 0.1317(3) 0.0458(18) Uani 1 1 d . . .
H31A H 0.1732 0.6313 0.1176 0.055 Uiso 1 1 calc R . .
H31B H 0.2502 0.5930 0.1025 0.055 Uiso 1 1 calc R . .
C32 C 0.0213(4) 0.56744(17) 0.1729(2) 0.0256(13) Uani 1 1 d . . .
H32 H -0.0138 0.5394 0.1765 0.031 Uiso 1 1 calc R . .
C33 C -0.0095(5) 0.5808(2) 0.1086(3) 0.0424(17) Uani 1 1 d . . .
H33A H 0.0155 0.6098 0.1030 0.051 Uiso 1 1 calc R . .
H33B H 0.0278 0.5623 0.0822 0.051 Uiso 1 1 calc R . .
C34 C -0.1348(6) 0.5779(2) 0.0937(3) 0.051(2) Uani 1 1 d . . .
H34A H -0.1547 0.5879 0.0529 0.061 Uiso 1 1 calc R . .
H34B H -0.1578 0.5483 0.0955 0.061 Uiso 1 1 calc R . .
C35 C -0.1976(5) 0.60349(19) 0.1351(3) 0.0386(16) Uani 1 1 d . . .
H35A H -0.2782 0.5983 0.1262 0.046 Uiso 1 1 calc R . .
H35B H -0.1842 0.6336 0.1289 0.046 Uiso 1 1 calc R . .
C36 C -0.1614(5) 0.5923(2) 0.1993(3) 0.0419(17) Uani 1 1 d . . .
H36A H -0.1982 0.6112 0.2254 0.050 Uiso 1 1 calc R . .
H36B H -0.1844 0.5634 0.2071 0.050 Uiso 1 1 calc R . .
C37 C -0.0359(5) 0.59617(19) 0.2130(3) 0.0313(14) Uani 1 1 d . . .
H37A H -0.0130 0.6254 0.2072 0.038 Uiso 1 1 calc R . .
H37B H -0.0138 0.5886 0.2547 0.038 Uiso 1 1 calc R . .
C38 C 0.2271(4) 0.33136(16) 0.4213(2) 0.0212(12) Uani 1 1 d . . .
C39 C 0.2331(5) 0.40565(16) 0.4558(2) 0.0237(12) Uani 1 1 d . . .
C40 C 0.3206(5) 0.42794(17) 0.4879(2) 0.0258(13) Uani 1 1 d . . .
C41 C 0.2933(5) 0.46359(18) 0.5186(2) 0.0299(14) Uani 1 1 d . . .
H41 H 0.3509 0.4795 0.5394 0.036 Uiso 1 1 calc R . .
C42 C 0.1850(5) 0.47618(19) 0.5192(3) 0.0367(16) Uani 1 1 d . . .
H42 H 0.1682 0.5001 0.5411 0.044 Uiso 1 1 calc R . .
C43 C 0.0999(5) 0.45362(19) 0.4877(3) 0.0349(15) Uani 1 1 d . . .
H43 H 0.0253 0.4626 0.4880 0.042 Uiso 1 1 calc R . .
C44 C 0.1224(5) 0.41824(17) 0.4559(2) 0.0239(12) Uani 1 1 d . . .
C45 C 0.4396(5) 0.4144(2) 0.4854(3) 0.0346(15) Uani 1 1 d . . .
H45 H 0.4393 0.3837 0.4778 0.042 Uiso 1 1 calc R . .
C46 C 0.4895(5) 0.4356(2) 0.4348(3) 0.0496(19) Uani 1 1 d . . .
H46A H 0.4442 0.4293 0.3977 0.074 Uiso 1 1 calc R . .
H46B H 0.5651 0.4253 0.4330 0.074 Uiso 1 1 calc R . .
H46C H 0.4913 0.4659 0.4411 0.074 Uiso 1 1 calc R . .
C47 C 0.5146(6) 0.4223(2) 0.5433(3) 0.054(2) Uani 1 1 d . . .
H47A H 0.5227 0.4524 0.5500 0.081 Uiso 1 1 calc R . .
H47B H 0.5877 0.4099 0.5406 0.081 Uiso 1 1 calc R . .
H47C H 0.4811 0.4096 0.5761 0.081 Uiso 1 1 calc R . .
C48 C 0.0294(5) 0.39427(18) 0.4194(2) 0.0281(13) Uani 1 1 d . . .
H48 H 0.0465 0.3638 0.4240 0.034 Uiso 1 1 calc R . .
C49 C 0.0241(5) 0.40464(19) 0.3537(3) 0.0352(15) Uani 1 1 d . . .
H49A H 0.0061 0.4343 0.3477 0.053 Uiso 1 1 calc R . .
H49B H -0.0332 0.3875 0.3317 0.053 Uiso 1 1 calc R . .
H49C H 0.0961 0.3988 0.3398 0.053 Uiso 1 1 calc R . .
C50 C -0.0864(5) 0.4015(2) 0.4395(3) 0.0409(16) Uani 1 1 d . . .
H50A H -0.0825 0.3980 0.4823 0.061 Uiso 1 1 calc R . .
H50B H -0.1388 0.3813 0.4201 0.061 Uiso 1 1 calc R . .
H50C H -0.1113 0.4299 0.4289 0.061 Uiso 1 1 calc R . .
C51 C 0.2616(5) 0.27220(16) 0.3541(2) 0.0242(12) Uani 1 1 d . . .
C52 C 0.3586(5) 0.25244(17) 0.3802(3) 0.0295(14) Uani 1 1 d . . .
C53 C 0.3838(5) 0.21285(19) 0.3604(3) 0.0378(16) Uani 1 1 d . . .
H53 H 0.4488 0.1990 0.3774 0.045 Uiso 1 1 calc R . .
C54 C 0.3151(6) 0.1933(2) 0.3159(3) 0.0426(17) Uani 1 1 d . . .
H54 H 0.3340 0.1665 0.3023 0.051 Uiso 1 1 calc R . .
C55 C 0.2201(5) 0.2127(2) 0.2918(3) 0.0386(16) Uani 1 1 d . . .
H55 H 0.1730 0.1988 0.2620 0.046 Uiso 1 1 calc R . .
C56 C 0.1908(5) 0.25240(18) 0.3101(3) 0.0311(14) Uani 1 1 d . . .
C57 C 0.4383(5) 0.27315(19) 0.4283(3) 0.0324(14) Uani 1 1 d . . .
H57 H 0.3934 0.2922 0.4511 0.039 Uiso 1 1 calc R . .
C58 C 0.5248(6) 0.3003(2) 0.4009(3) 0.055(2) Uani 1 1 d . . .
H58A H 0.5687 0.2827 0.3772 0.083 Uiso 1 1 calc R . .
H58B H 0.5739 0.3137 0.4324 0.083 Uiso 1 1 calc R . .
H58C H 0.4865 0.3218 0.3758 0.083 Uiso 1 1 calc R . .
C59 C 0.4970(6) 0.2425(2) 0.4716(3) 0.056(2) Uani 1 1 d . . .
H59A H 0.4434 0.2222 0.4837 0.084 Uiso 1 1 calc R . .
H59B H 0.5309 0.2576 0.5063 0.084 Uiso 1 1 calc R . .
H59C H 0.5548 0.2278 0.4529 0.084 Uiso 1 1 calc R . .
C60 C 0.0861(5) 0.2733(2) 0.2812(3) 0.0351(15) Uani 1 1 d . . .
H60 H 0.0631 0.2944 0.3097 0.042 Uiso 1 1 calc R . .
C61 C 0.1094(6) 0.2970(2) 0.2258(3) 0.055(2) Uani 1 1 d . . .
H61A H 0.1691 0.3172 0.2359 0.083 Uiso 1 1 calc R . .
H61B H 0.0422 0.3117 0.2095 0.083 Uiso 1 1 calc R . .
H61C H 0.1318 0.2772 0.1966 0.083 Uiso 1 1 calc R . .
C62 C -0.0120(6) 0.2429(2) 0.2677(3) 0.059(2) Uani 1 1 d . . .
H62A H 0.0049 0.2231 0.2372 0.089 Uiso 1 1 calc R . .
H62B H -0.0789 0.2587 0.2537 0.089 Uiso 1 1 calc R . .
H62C H -0.0243 0.2276 0.3036 0.089 Uiso 1 1 calc R . .
C63 C 0.2238(5) 0.32600(18) 0.5288(2) 0.0299(14) Uani 1 1 d . . .
H63 H 0.2769 0.3493 0.5240 0.036 Uiso 1 1 calc R . .
C64 C 0.1350(6) 0.3451(2) 0.5625(3) 0.0477(18) Uani 1 1 d . . .
H64A H 0.0851 0.3229 0.5744 0.057 Uiso 1 1 calc R . .
H64B H 0.0901 0.3652 0.5371 0.057 Uiso 1 1 calc R . .
C65 C 0.1916(8) 0.3672(3) 0.6169(3) 0.067(2) Uani 1 1 d . . .
H65A H 0.2376 0.3904 0.6045 0.081 Uiso 1 1 calc R . .
H65B H 0.1344 0.3793 0.6397 0.081 Uiso 1 1 calc R . .
C66 C 0.2628(8) 0.3380(3) 0.6552(3) 0.067(3) Uani 1 1 d . . .
H66A H 0.2154 0.3167 0.6715 0.081 Uiso 1 1 calc R . .
H66B H 0.3017 0.3537 0.6887 0.081 Uiso 1 1 calc R . .
C67 C 0.3477(7) 0.3163(3) 0.6218(3) 0.066(2) Uani 1 1 d . . .
H67A H 0.3892 0.2956 0.6478 0.079 Uiso 1 1 calc R . .
H67B H 0.4013 0.3370 0.6098 0.079 Uiso 1 1 calc R . .
C68 C 0.2907(7) 0.2941(2) 0.5669(3) 0.060(2) Uani 1 1 d . . .
H68A H 0.3472 0.2812 0.5445 0.072 Uiso 1 1 calc R . .
H68B H 0.2413 0.2718 0.5788 0.072 Uiso 1 1 calc R . .
C69 C 0.1077(5) 0.27563(17) 0.4537(3) 0.0295(14) Uani 1 1 d . . .
H69 H 0.0951 0.2739 0.4098 0.035 Uiso 1 1 calc R . .
C70 C -0.0061(6) 0.2838(2) 0.4740(4) 0.057(2) Uani 1 1 d . . .
H70A H -0.0330 0.3118 0.4608 0.069 Uiso 1 1 calc R . .
H70B H -0.0010 0.2829 0.5175 0.069 Uiso 1 1 calc R . .
C71 C -0.0875(6) 0.2499(2) 0.4475(4) 0.061(2) Uani 1 1 d . . .
H71A H -0.1613 0.2546 0.4610 0.074 Uiso 1 1 calc R . .
H71B H -0.0956 0.2521 0.4040 0.074 Uiso 1 1 calc R . .
C72 C -0.0478(6) 0.2073(2) 0.4652(4) 0.059(2) Uani 1 1 d . . .
H72A H -0.0994 0.1862 0.4459 0.071 Uiso 1 1 calc R . .
H72B H -0.0470 0.2040 0.5084 0.071 Uiso 1 1 calc R . .
C73 C 0.0694(6) 0.1997(2) 0.4477(4) 0.060(2) Uani 1 1 d . . .
H73A H 0.0955 0.1717 0.4616 0.072 Uiso 1 1 calc R . .
H73B H 0.0672 0.2003 0.4043 0.072 Uiso 1 1 calc R . .
C74 C 0.1492(6) 0.2326(2) 0.4744(4) 0.052(2) Uani 1 1 d . . .
H74A H 0.2238 0.2277 0.4621 0.062 Uiso 1 1 calc R . .
H74B H 0.1546 0.2311 0.5179 0.062 Uiso 1 1 calc R . .
C75 C 0.3857(5) 0.39074(17) 0.1582(2) 0.0262(13) Uani 1 1 d . . .
C76 C 0.3251(5) 0.36831(19) 0.1137(3) 0.0323(14) Uani 1 1 d . . .
C77 C 0.3524(6) 0.3656(2) 0.0575(3) 0.0421(17) Uani 1 1 d . . .
C78 C 0.4437(6) 0.3860(2) 0.0397(3) 0.0436(17) Uani 1 1 d . . .
H78 H 0.4627 0.3843 0.0005 0.052 Uiso 1 1 calc R . .
C79 C 0.5055(5) 0.4092(2) 0.0831(3) 0.0397(16) Uani 1 1 d . . .
C80 C 0.4782(5) 0.41069(19) 0.1404(3) 0.0323(14) Uani 1 1 d . . .
C81 C 0.4761(4) 0.34485(18) 0.2550(2) 0.0261(13) Uani 1 1 d . . .
C82 C 0.5817(5) 0.35566(19) 0.2802(3) 0.0323(14) Uani 1 1 d . . .
C83 C 0.6723(5) 0.3295(2) 0.2821(3) 0.0438(17) Uani 1 1 d . . .
C84 C 0.6626(5) 0.2898(2) 0.2608(3) 0.0499(19) Uani 1 1 d . . .
H84 H 0.7239 0.2712 0.2637 0.060 Uiso 1 1 calc R . .
C85 C 0.5587(6) 0.2779(2) 0.2345(3) 0.0462(18) Uani 1 1 d . . .
C86 C 0.4702(5) 0.30485(19) 0.2320(3) 0.0343(15) Uani 1 1 d . . .
C87 C 0.7758(16) 0.2742(6) 0.6106(8) 0.188(7) Uani 1 1 d U . .
H87A H 0.8533 0.2709 0.6285 0.225 Uiso 1 1 calc R . .
H87B H 0.7287 0.2743 0.6434 0.225 Uiso 1 1 calc R . .
C88 C 0.7673(13) 0.3131(5) 0.5850(7) 0.163(6) Uani 1 1 d U . .
H88A H 0.7869 0.3113 0.5446 0.244 Uiso 1 1 calc R . .
H88B H 0.8180 0.3324 0.6078 0.244 Uiso 1 1 calc R . .
H88C H 0.6911 0.3233 0.5845 0.244 Uiso 1 1 calc R . .
C89 C 0.7469(14) 0.2004(5) 0.6036(7) 0.163(6) Uani 1 1 d U . .
H89A H 0.8191 0.1950 0.6270 0.196 Uiso 1 1 calc R . .
H89B H 0.6895 0.2002 0.6312 0.196 Uiso 1 1 calc R . .
C90 C 0.7255(13) 0.1677(5) 0.5646(7) 0.159(6) Uani 1 1 d U . .
H90A H 0.6549 0.1726 0.5405 0.239 Uiso 1 1 calc R . .
H90B H 0.7213 0.1416 0.5866 0.239 Uiso 1 1 calc R . .
H90C H 0.7852 0.1657 0.5391 0.239 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'
O O 0.0106 0.0060 '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
C81 Pt1 C75 84.6(2) . . ?
C81 Pt1 Ga1 164.78(16) . . ?
C75 Pt1 Ga1 89.14(15) . . ?
C81 Pt1 Ga2 89.29(15) . . ?
C75 Pt1 Ga2 165.44(15) . . ?
Ga1 Pt1 Ga2 99.82(3) . . ?
N2 Ga1 N1 66.62(17) . . ?
N2 Ga1 Pt1 161.87(12) . . ?
N1 Ga1 Pt1 131.47(12) . . ?
C87 O1 C89 123.6(13) . . ?
C1 N1 C2 129.3(4) . . ?
C1 N1 Ga1 92.8(3) . . ?
C2 N1 Ga1 130.5(3) . . ?
N3 C1 N1 126.4(5) . . ?
N3 C1 N2 126.5(5) . . ?
N1 C1 N2 107.1(4) . . ?
N5 Ga2 N4 66.59(17) . . ?
N5 Ga2 Pt1 134.11(12) . . ?
N4 Ga2 Pt1 159.30(13) . . ?
C1 N2 C14 127.2(4) . . ?
C1 N2 Ga1 93.4(3) . . ?
C14 N2 Ga1 132.2(3) . . ?
C3 C2 C7 121.2(5) . . ?
C3 C2 N1 121.7(5) . . ?
C7 C2 N1 116.7(5) . . ?
C1 N3 C26 118.7(4) . . ?
C1 N3 C32 118.5(4) . . ?
C26 N3 C32 122.8(4) . . ?
C4 C3 C2 118.3(5) . . ?
C4 C3 C8 120.3(5) . . ?
C2 C3 C8 121.4(5) . . ?
C38 N4 C39 127.6(5) . . ?
C38 N4 Ga2 92.8(3) . . ?
C39 N4 Ga2 132.4(3) . . ?
C5 C4 C3 120.6(6) . . ?
C38 N5 C51 127.6(4) . . ?
C38 N5 Ga2 93.4(3) . . ?
C51 N5 Ga2 130.4(3) . . ?
C6 C5 C4 120.8(6) . . ?
C38 N6 C63 119.0(4) . . ?
C38 N6 C69 118.3(4) . . ?
C63 N6 C69 122.7(4) . . ?
C5 C6 C7 121.2(6) . . ?
C6 C7 C2 118.0(5) . . ?
C6 C7 C11 122.1(5) . . ?
C2 C7 C11 119.9(5) . . ?
C10 C8 C3 112.6(5) . . ?
C10 C8 C9 109.7(5) . . ?
C3 C8 C9 113.7(5) . . ?
C13 C11 C7 111.7(5) . . ?
C13 C11 C12 110.2(5) . . ?
C7 C11 C12 112.1(5) . . ?
C15 C14 C19 121.5(5) . . ?
C15 C14 N2 117.7(5) . . ?
C19 C14 N2 120.7(5) . . ?
C16 C15 C14 118.1(5) . . ?
C16 C15 C20 121.7(5) . . ?
C14 C15 C20 120.2(5) . . ?
C17 C16 C15 121.3(5) . . ?
C18 C17 C16 119.7(5) . . ?
C17 C18 C19 121.5(5) . . ?
C18 C19 C14 117.7(5) . . ?
C18 C19 C23 121.1(5) . . ?
C14 C19 C23 121.2(5) . . ?
C22 C20 C15 112.0(6) . . ?
C22 C20 C21 109.9(6) . . ?
C15 C20 C21 113.4(5) . . ?
C19 C23 C25 114.0(5) . . ?
C19 C23 C24 111.3(5) . . ?
C25 C23 C24 109.3(5) . . ?
N3 C26 C31 116.4(5) . . ?
N3 C26 C27 114.4(5) . . ?
C31 C26 C27 109.2(5) . . ?
C28 C27 C26 109.5(5) . . ?
C29 C28 C27 111.5(6) . . ?
C28 C29 C30 111.1(6) . . ?
C29 C30 C31 110.8(6) . . ?
C26 C31 C30 111.0(6) . . ?
N3 C32 C37 115.6(4) . . ?
N3 C32 C33 114.6(5) . . ?
C37 C32 C33 109.2(5) . . ?
C34 C33 C32 109.3(6) . . ?
C35 C34 C33 112.6(5) . . ?
C34 C35 C36 111.2(5) . . ?
C37 C36 C35 110.8(5) . . ?
C32 C37 C36 109.8(5) . . ?
N4 C38 N5 107.2(4) . . ?
N4 C38 N6 126.7(5) . . ?
N5 C38 N6 126.1(5) . . ?
C44 C39 C40 121.2(5) . . ?
C44 C39 N4 121.9(5) . . ?
C40 C39 N4 116.8(5) . . ?
C41 C40 C39 117.7(5) . . ?
C41 C40 C45 122.1(5) . . ?
C39 C40 C45 120.1(5) . . ?
C42 C41 C40 121.6(5) . . ?
C41 C42 C43 119.8(6) . . ?
C44 C43 C42 121.1(6) . . ?
C43 C44 C39 118.6(5) . . ?
C43 C44 C48 121.2(5) . . ?
C39 C44 C48 120.2(5) . . ?
C40 C45 C46 111.2(5) . . ?
C40 C45 C47 113.4(5) . . ?
C46 C45 C47 109.4(5) . . ?
C49 C48 C44 111.9(5) . . ?
C49 C48 C50 108.5(5) . . ?
C44 C48 C50 113.8(5) . . ?
C56 C51 C52 121.2(5) . . ?
C56 C51 N5 117.6(5) . . ?
C52 C51 N5 120.9(5) . . ?
C53 C52 C51 118.3(6) . . ?
C53 C52 C57 118.9(6) . . ?
C51 C52 C57 122.7(5) . . ?
C54 C53 C52 120.8(6) . . ?
C55 C54 C53 120.0(6) . . ?
C54 C55 C56 121.5(6) . . ?
C55 C56 C51 118.1(6) . . ?
C55 C56 C60 119.9(6) . . ?
C51 C56 C60 122.0(5) . . ?
C59 C57 C52 113.7(5) . . ?
C59 C57 C58 109.7(6) . . ?
C52 C57 C58 110.8(5) . . ?
C56 C60 C61 110.9(5) . . ?
C56 C60 C62 113.5(6) . . ?
C61 C60 C62 110.9(6) . . ?
N6 C63 C68 114.3(5) . . ?
N6 C63 C64 116.7(5) . . ?
C68 C63 C64 110.1(5) . . ?
C63 C64 C65 108.6(6) . . ?
C66 C65 C64 111.4(6) . . ?
C65 C66 C67 112.0(6) . . ?
C66 C67 C68 110.7(7) . . ?
C63 C68 C67 108.8(6) . . ?
N6 C69 C74 116.1(5) . . ?
N6 C69 C70 113.1(5) . . ?
C74 C69 C70 109.8(5) . . ?
C69 C70 C71 108.8(6) . . ?
C72 C71 C70 111.3(7) . . ?
C71 C72 C73 110.8(6) . . ?
C74 C73 C72 110.7(6) . . ?
C73 C74 C69 109.3(6) . . ?
C76 C75 C80 113.8(5) . . ?
C76 C75 Pt1 121.8(4) . . ?
C80 C75 Pt1 124.1(4) . . ?
F1 C76 C77 116.4(6) . . ?
F1 C76 C75 119.6(5) . . ?
C77 C76 C75 124.0(6) . . ?
F2 C77 C76 121.1(6) . . ?
F2 C77 C78 116.8(6) . . ?
C76 C77 C78 122.1(6) . . ?
C77 C78 C79 115.4(6) . . ?
F3 C79 C80 119.5(6) . . ?
F3 C79 C78 118.8(6) . . ?
C80 C79 C78 121.7(6) . . ?
F4 C80 C79 117.7(6) . . ?
F4 C80 C75 119.3(5) . . ?
C79 C80 C75 123.0(6) . . ?
C86 C81 C82 113.2(5) . . ?
C86 C81 Pt1 124.8(4) . . ?
C82 C81 Pt1 121.5(4) . . ?
F5 C82 C83 116.6(6) . . ?
F5 C82 C81 119.5(5) . . ?
C83 C82 C81 123.9(6) . . ?
F6 C83 C84 119.0(6) . . ?
F6 C83 C82 119.7(6) . . ?
C84 C83 C82 121.2(6) . . ?
C83 C84 C85 116.6(6) . . ?
F7 C85 C86 119.5(6) . . ?
F7 C85 C84 119.5(6) . . ?
C86 C85 C84 120.9(6) . . ?
F8 C86 C85 116.5(6) . . ?
F8 C86 C81 119.5(5) . . ?
C85 C86 C81 124.0(6) . . ?
O1 C87 C88 120.7(16) . . ?
C90 C89 O1 117.0(14) . . ?
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 C81 2.061(5) . ?
Pt1 C75 2.068(6) . ?
Pt1 Ga1 2.3712(7) . ?
Pt1 Ga2 2.3723(8) . ?
Ga1 N2 1.986(4) . ?
Ga1 N1 2.002(4) . ?
F1 C76 1.359(7) . ?
O1 C87 1.309(17) . ?
O1 C89 1.405(15) . ?
N1 C1 1.361(6) . ?
N1 C2 1.428(6) . ?
C1 N3 1.353(6) . ?
C1 N2 1.363(6) . ?
Ga2 N5 1.982(4) . ?
Ga2 N4 1.995(4) . ?
F2 C77 1.358(7) . ?
N2 C14 1.431(6) . ?
C2 C3 1.406(8) . ?
C2 C7 1.409(8) . ?
F3 C79 1.354(7) . ?
N3 C26 1.491(7) . ?
N3 C32 1.498(7) . ?
C3 C4 1.397(8) . ?
C3 C8 1.526(8) . ?
F4 C80 1.355(7) . ?
N4 C38 1.355(7) . ?
N4 C39 1.436(7) . ?
C4 C5 1.379(9) . ?
F5 C82 1.367(7) . ?
N5 C38 1.357(7) . ?
N5 C51 1.431(7) . ?
C5 C6 1.371(9) . ?
F6 C83 1.363(7) . ?
N6 C38 1.358(7) . ?
N6 C63 1.504(7) . ?
N6 C69 1.511(7) . ?
C6 C7 1.394(8) . ?
F7 C85 1.358(7) . ?
C7 C11 1.531(8) . ?
F8 C86 1.362(7) . ?
C8 C10 1.524(8) . ?
C8 C9 1.534(8) . ?
C11 C13 1.529(8) . ?
C11 C12 1.531(8) . ?
C14 C15 1.401(7) . ?
C14 C19 1.415(7) . ?
C15 C16 1.399(8) . ?
C15 C20 1.520(8) . ?
C16 C17 1.384(8) . ?
C17 C18 1.383(8) . ?
C18 C19 1.397(8) . ?
C19 C23 1.525(7) . ?
C20 C22 1.486(9) . ?
C20 C21 1.538(9) . ?
C23 C25 1.530(8) . ?
C23 C24 1.538(8) . ?
C26 C31 1.518(8) . ?
C26 C27 1.530(8) . ?
C27 C28 1.528(9) . ?
C28 C29 1.512(10) . ?
C29 C30 1.515(10) . ?
C30 C31 1.535(9) . ?
C32 C37 1.520(8) . ?
C32 C33 1.535(8) . ?
C33 C34 1.524(9) . ?
C34 C35 1.519(9) . ?
C35 C36 1.527(9) . ?
C36 C37 1.525(8) . ?
C39 C44 1.402(8) . ?
C39 C40 1.416(8) . ?
C40 C41 1.399(8) . ?
C40 C45 1.515(8) . ?
C41 C42 1.376(8) . ?
C42 C43 1.394(8) . ?
C43 C44 1.390(8) . ?
C44 C48 1.534(8) . ?
C45 C46 1.522(9) . ?
C45 C47 1.542(8) . ?
C48 C49 1.532(8) . ?
C48 C50 1.543(8) . ?
C51 C56 1.401(8) . ?
C51 C52 1.410(8) . ?
C52 C53 1.392(8) . ?
C52 C57 1.533(8) . ?
C53 C54 1.390(9) . ?
C54 C55 1.371(9) . ?
C55 C56 1.395(8) . ?
C56 C60 1.521(8) . ?
C57 C59 1.516(8) . ?
C57 C58 1.547(9) . ?
C60 C61 1.528(9) . ?
C60 C62 1.542(8) . ?
C63 C68 1.518(9) . ?
C63 C64 1.520(8) . ?
C64 C65 1.529(10) . ?
C65 C66 1.492(11) . ?
C66 C67 1.517(11) . ?
C67 C68 1.538(10) . ?
C69 C74 1.523(8) . ?
C69 C70 1.527(9) . ?
C70 C71 1.545(9) . ?
C71 C72 1.490(10) . ?
C72 C73 1.537(10) . ?
C73 C74 1.515(10) . ?
C75 C76 1.389(8) . ?
C75 C80 1.390(8) . ?
C76 C77 1.363(9) . ?
C77 C78 1.385(10) . ?
C78 C79 1.392(9) . ?
C79 C80 1.386(8) . ?
C81 C86 1.383(8) . ?
C81 C82 1.390(8) . ?
C82 C83 1.379(8) . ?
C83 C84 1.362(9) . ?
C84 C85 1.390(9) . ?
C85 C86 1.373(9) . ?
C87 C88 1.375(18) . ?
C89 C90 1.379(17) . ?
