#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:23:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179058 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/20/4302058.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_4302058
loop_
_publ_author_name
'Olena V. Zenkina'
'Leonid E. Konstantinovski'
'Linda J. W. Shimon'
'Yael Diskin-Posner'
'Mark A. Iron'
'Milko E. van der Boom'
_publ_section_title
;
Long-Range Through-Bond Heteronuclear Communication in Platinum Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4021
_journal_page_last               4030
_journal_paper_doi               10.1021/ic801940h
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C26 H40 F3 N P2 Pt'
_chemical_formula_sum            'C26 H40 F3 N P2 Pt'
_chemical_formula_weight         680.62
_chemical_name_systematic
; 
 ? 
;
_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                 95.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9210(18)
_cell_length_b                   11.495(2)
_cell_length_c                   27.546(6)
_cell_measurement_reflns_used    20118
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2811.6(10)
_computing_cell_refinement       HKL
_computing_data_collection       'Collect package (BrukerNonius)'
_computing_data_reduction        HKL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17459
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    5.138
_exptl_absorpt_correction_T_max  0.5961
_exptl_absorpt_correction_T_min  0.2214
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SHELXL-97 (Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.858
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         6324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0636
_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)+(0.0398P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                4793
_reflns_number_total             6324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801940h_si_002.cif
_cod_data_source_block           v19a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4302058
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 0.33372(2) 0.828653(15) 0.365343(7) 0.01703(8) Uani 1 1 d . . .
P2 P 0.55023(14) 0.92544(10) 0.35490(5) 0.0174(3) Uani 1 1 d . . .
P3 P 0.40446(15) 0.64534(11) 0.38754(5) 0.0180(3) Uani 1 1 d . . .
N12 N 0.1101(5) 1.0554(4) 0.19997(17) 0.0342(12) Uani 1 1 d . . .
F2 F -0.1968(5) 0.7691(5) 0.56649(15) 0.0904(17) Uani 1 1 d . A .
F1A F 0.0397(12) 0.7145(16) 0.5902(3) 0.042(4) Uiso 0.45(3) 1 d P A 1
F3A F -0.0810(10) 0.5956(6) 0.5643(3) 0.0351(18) Uiso 0.50 1 d P A 1
F3C F -0.003(4) 0.606(3) 0.5764(13) 0.039 Uiso 0.10 1 d P A 1
F1B F 0.0156(10) 0.7620(13) 0.5934(3) 0.039(3) Uiso 0.55(3) 1 d P A 2
F3B F -0.1555(11) 0.6141(7) 0.5570(3) 0.033(2) Uiso 0.40 1 d P A 2
C1 C 0.0498(5) 0.7959(4) 0.41304(18) 0.0171(11) Uani 1 1 d . . .
C2 C -0.0256(6) 0.6918(4) 0.42045(18) 0.0184(11) Uiso 1 1 d . . .
H2 H -0.0493 0.6394 0.3942 0.022 Uiso 1 1 calc R . .
C3 C -0.0659(6) 0.6656(4) 0.46755(19) 0.0216(11) Uani 1 1 d . . .
H3 H -0.1176 0.5950 0.4726 0.026 Uiso 1 1 calc R . .
C4 C -0.0317(6) 0.7408(4) 0.50678(18) 0.0222(12) Uani 1 1 d . A .
C5 C 0.0431(6) 0.8449(4) 0.49917(19) 0.0205(11) Uani 1 1 d . . .
H5 H 0.0663 0.8970 0.5256 0.025 Uiso 1 1 calc R . .
C6 C 0.0834(6) 0.8726(4) 0.45353(18) 0.0208(11) Uani 1 1 d . . .
H6 H 0.1343 0.9438 0.4489 0.025 Uiso 1 1 calc R . .
C7 C 0.0966(5) 0.8222(4) 0.36476(18) 0.0149(10) Uani 1 1 d . . .
H7 H 0.055(6) 0.774(5) 0.337(2) 0.033(15) Uiso 1 1 d . . .
C8 C 0.1417(5) 0.9387(4) 0.34945(19) 0.0227(12) Uani 1 1 d . . .
H8 H 0.1304 1.0023 0.3736 0.027 Uiso 1 1 calc R . .
C9 C 0.1258(5) 0.9751(4) 0.29819(18) 0.0215(11) Uani 1 1 d . . .
C10 C 0.1184(6) 1.0925(4) 0.2858(2) 0.0251(12) Uani 1 1 d . . .
H10 H 0.1171 1.1493 0.3108 0.030 Uiso 1 1 calc R . .
C11 C 0.1130(6) 1.1275(5) 0.2379(2) 0.0331(14) Uani 1 1 d . . .
H11 H 0.1111 1.2087 0.2315 0.040 Uiso 1 1 calc R . .
C13 C 0.1159(6) 0.9421(5) 0.2117(2) 0.0354(14) Uani 1 1 d . . .
H13 H 0.1149 0.8875 0.1857 0.043 Uiso 1 1 calc R . .
C14 C 0.1231(6) 0.8991(5) 0.25827(18) 0.0250(12) Uani 1 1 d . . .
H14 H 0.1263 0.8175 0.2635 0.030 Uiso 1 1 calc R . .
C21 C 0.6831(6) 0.9432(4) 0.40940(17) 0.0207(11) Uani 1 1 d . . .
H21A H 0.7149 0.8656 0.4221 0.025 Uiso 1 1 calc R . .
H21B H 0.7739 0.9846 0.4005 0.025 Uiso 1 1 calc R . .
C22 C 0.5231(6) 1.0749(4) 0.33263(19) 0.0225(11) Uani 1 1 d . . .
H22A H 0.4697 1.0718 0.2995 0.027 Uiso 1 1 calc R . .
H22B H 0.4563 1.1154 0.3538 0.027 Uiso 1 1 calc R . .
C23 C 0.6638(6) 0.8601(4) 0.31031(18) 0.0219(12) Uani 1 1 d . . .
H23A H 0.7354 0.9187 0.2999 0.026 Uiso 1 1 calc R . .
H23B H 0.7230 0.7948 0.3257 0.026 Uiso 1 1 calc R . .
C24 C 0.6138(6) 1.0111(5) 0.4490(2) 0.0331(14) Uani 1 1 d . . .
H24A H 0.6020 1.0927 0.4392 0.050 Uiso 1 1 calc R . .
H24B H 0.6797 1.0060 0.4795 0.050 Uiso 1 1 calc R . .
H24C H 0.5150 0.9782 0.4538 0.050 Uiso 1 1 calc R . .
C25 C 0.6667(6) 1.1491(4) 0.3304(2) 0.0302(13) Uani 1 1 d . . .
H25A H 0.7169 1.1588 0.3634 0.045 Uiso 1 1 calc R . .
H25B H 0.6392 1.2255 0.3166 0.045 Uiso 1 1 calc R . .
H25C H 0.7351 1.1099 0.3099 0.045 Uiso 1 1 calc R . .
C26 C 0.5654(6) 0.8151(5) 0.2654(2) 0.0292(13) Uani 1 1 d . . .
H26A H 0.5017 0.7514 0.2751 0.044 Uiso 1 1 calc R . .
H26B H 0.6300 0.7869 0.2411 0.044 Uiso 1 1 calc R . .
H26C H 0.5016 0.8784 0.2514 0.044 Uiso 1 1 calc R . .
C31 C 0.2875(6) 0.5324(4) 0.35697(18) 0.0251(13) Uani 1 1 d . . .
H31A H 0.3292 0.4551 0.3667 0.030 Uiso 1 1 calc R . .
H31B H 0.1845 0.5374 0.3674 0.030 Uiso 1 1 calc R . .
C32 C 0.3862(6) 0.6160(4) 0.45203(18) 0.0225(12) Uani 1 1 d . . .
H32A H 0.2798 0.6263 0.4585 0.027 Uiso 1 1 calc R . .
H32B H 0.4147 0.5343 0.4594 0.027 Uiso 1 1 calc R . .
C33 C 0.5960(5) 0.5964(4) 0.37898(18) 0.0214(11) Uani 1 1 d . . .
H33A H 0.6087 0.6008 0.3437 0.026 Uiso 1 1 calc R . .
H33B H 0.6676 0.6525 0.3958 0.026 Uiso 1 1 calc R . .
C34 C 0.2799(6) 0.5451(4) 0.3003(2) 0.0302(13) Uani 1 1 d . . .
H34A H 0.2427 0.6228 0.2908 0.045 Uiso 1 1 calc R . .
H34B H 0.2116 0.4862 0.2849 0.045 Uiso 1 1 calc R . .
H34C H 0.3807 0.5342 0.2897 0.045 Uiso 1 1 calc R . .
C35 C 0.4849(7) 0.6963(5) 0.4854(2) 0.0336(14) Uani 1 1 d . . .
H35A H 0.5912 0.6799 0.4819 0.050 Uiso 1 1 calc R . .
H35B H 0.4646 0.6833 0.5193 0.050 Uiso 1 1 calc R . .
H35C H 0.4626 0.7774 0.4764 0.050 Uiso 1 1 calc R . .
C36 C 0.6427(6) 0.4735(4) 0.3968(2) 0.0338(14) Uani 1 1 d . . .
H36A H 0.6343 0.4677 0.4319 0.051 Uiso 1 1 calc R . .
H36B H 0.7471 0.4587 0.3903 0.051 Uiso 1 1 calc R . .
H36C H 0.5765 0.4159 0.3795 0.051 Uiso 1 1 calc R . .
C40 C -0.0761(6) 0.7122(5) 0.5557(2) 0.0290(13) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 '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
C7 Pt1 C8 40.47(17) . . ?
C7 Pt1 P3 102.81(12) . . ?
C8 Pt1 P3 143.24(13) . . ?
C7 Pt1 P2 151.43(12) . . ?
C8 Pt1 P2 110.97(13) . . ?
P3 Pt1 P2 105.76(5) . . ?
C23 P2 C22 102.9(2) . . ?
C23 P2 C21 103.9(2) . . ?
C22 P2 C21 102.9(2) . . ?
C23 P2 Pt1 114.67(17) . . ?
C22 P2 Pt1 114.54(17) . . ?
C21 P2 Pt1 116.21(16) . . ?
C31 P3 C32 102.5(2) . . ?
C31 P3 C33 102.8(2) . . ?
C32 P3 C33 103.8(2) . . ?
C31 P3 Pt1 113.9(2) . . ?
C32 P3 Pt1 112.60(16) . . ?
C33 P3 Pt1 119.25(16) . . ?
C11 N12 C13 114.7(5) . . ?
C40 F1A F3C 66.7(17) . . ?
F3C F3A C40 83(3) . . ?
F3A F3C F1A 120(4) . . ?
F3A F3C C40 67(3) . . ?
F1A F3C C40 56.3(14) . . ?
C2 C1 C6 118.8(5) . . ?
C2 C1 C7 119.5(4) . . ?
C6 C1 C7 121.6(4) . . ?
C1 C2 C3 119.1(4) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.2(5) . . ?
C3 C4 C40 120.7(4) . . ?
C5 C4 C40 120.1(5) . . ?
C6 C5 C4 120.4(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 121.0(5) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C1 C7 C8 123.9(4) . . ?
C1 C7 Pt1 111.9(3) . . ?
C8 C7 Pt1 70.7(3) . . ?
C1 C7 H7 118(3) . . ?
C8 C7 H7 113(3) . . ?
Pt1 C7 H7 109(3) . . ?
C9 C8 C7 122.1(5) . . ?
C9 C8 Pt1 111.5(3) . . ?
C7 C8 Pt1 68.9(3) . . ?
C9 C8 H8 115.2 . . ?
C7 C8 H8 115.2 . . ?
Pt1 C8 H8 115.2 . . ?
C10 C9 C14 114.5(5) . . ?
C10 C9 C8 120.6(5) . . ?
C14 C9 C8 124.8(4) . . ?
C11 C10 C9 120.9(5) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
N12 C11 C10 124.6(5) . . ?
N12 C11 H11 117.7 . . ?
C10 C11 H11 117.7 . . ?
N12 C13 C14 124.9(6) . . ?
N12 C13 H13 117.6 . . ?
C14 C13 H13 117.6 . . ?
C13 C14 C9 120.4(5) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C24 C21 P2 111.7(4) . . ?
C24 C21 H21A 109.3 . . ?
P2 C21 H21A 109.3 . . ?
C24 C21 H21B 109.3 . . ?
P2 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C25 C22 P2 116.6(4) . . ?
C25 C22 H22A 108.1 . . ?
P2 C22 H22A 108.1 . . ?
C25 C22 H22B 108.1 . . ?
P2 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C26 C23 P2 111.6(4) . . ?
C26 C23 H23A 109.3 . . ?
P2 C23 H23A 109.3 . . ?
C26 C23 H23B 109.3 . . ?
P2 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C34 C31 P3 111.3(3) . . ?
C34 C31 H31A 109.4 . . ?
P3 C31 H31A 109.4 . . ?
C34 C31 H31B 109.4 . . ?
P3 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C35 C32 P3 111.9(4) . . ?
C35 C32 H32A 109.2 . . ?
P3 C32 H32A 109.2 . . ?
C35 C32 H32B 109.2 . . ?
P3 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C36 C33 P3 117.8(4) . . ?
C36 C33 H33A 107.9 . . ?
P3 C33 H33A 107.9 . . ?
C36 C33 H33B 107.9 . . ?
P3 C33 H33B 107.9 . . ?
H33A C33 H33B 107.2 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
F2 C40 F3B 88.0(6) . . ?
F2 C40 F1A 114.9(9) . . ?
F3B C40 F1A 111.9(8) . . ?
F2 C40 F3A 114.1(6) . . ?
F1A C40 F3A 86.0(9) . . ?
F2 C40 F1B 93.5(7) . . ?
F3B C40 F1B 127.3(7) . . ?
F3A C40 F1B 107.6(7) . . ?
F2 C40 F3C 131.7(14) . . ?
F3B C40 F3C 60.4(15) . . ?
F1A C40 F3C 57.1(17) . . ?
F1B C40 F3C 81.0(16) . . ?
F2 C40 C4 113.2(5) . . ?
F3B C40 C4 113.8(5) . . ?
F1A C40 C4 112.8(6) . . ?
F3A C40 C4 113.2(5) . . ?
F1B C40 C4 113.7(5) . . ?
F3C C40 C4 112.9(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 C7 2.116(5) . ?
Pt1 C8 2.140(5) . ?
Pt1 P3 2.2667(13) . ?
Pt1 P2 2.2712(13) . ?
P2 C23 1.827(5) . ?
P2 C22 1.832(5) . ?
P2 C21 1.833(5) . ?
P3 C31 1.820(5) . ?
P3 C32 1.830(5) . ?
P3 C33 1.836(5) . ?
N12 C11 1.332(7) . ?
N12 C13 1.342(7) . ?
F2 C40 1.318(7) . ?
F1A C40 1.335(10) . ?
F1A F3C 1.35(4) . ?
F3A F3C 0.75(4) . ?
F3A C40 1.363(9) . ?
F3C C40 1.47(3) . ?
F1B C40 1.383(10) . ?
F3B C40 1.334(9) . ?
C1 C2 1.397(6) . ?
C1 C6 1.431(7) . ?
C1 C7 1.463(7) . ?
C2 C3 1.412(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(6) . ?
C4 C40 1.477(7) . ?
C5 C6 1.378(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.472(6) . ?
C7 H7 0.98(5) . ?
C8 C9 1.466(7) . ?
C8 H8 1.0000 . ?
C9 C10 1.392(7) . ?
C9 C14 1.403(7) . ?
C10 C11 1.376(8) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C13 C14 1.371(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C21 C24 1.520(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C25 1.545(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C26 1.536(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 C34 1.561(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C35 1.521(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C36 1.540(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 Pt1 P2 C23 -122.4(3) . . . . ?
C8 Pt1 P2 C23 -121.3(2) . . . . ?
P3 Pt1 P2 C23 57.3(2) . . . . ?
C7 Pt1 P2 C22 -3.7(4) . . . . ?
C8 Pt1 P2 C22 -2.6(2) . . . . ?
P3 Pt1 P2 C22 176.07(19) . . . . ?
C7 Pt1 P2 C21 116.2(3) . . . . ?
C8 Pt1 P2 C21 117.4(2) . . . . ?
P3 Pt1 P2 C21 -63.99(18) . . . . ?
C7 Pt1 P3 C31 43.5(2) . . . . ?
C8 Pt1 P3 C31 41.5(3) . . . . ?
P2 Pt1 P3 C31 -136.40(17) . . . . ?
C7 Pt1 P3 C32 -72.8(2) . . . . ?
C8 Pt1 P3 C32 -74.8(3) . . . . ?
P2 Pt1 P3 C32 107.35(19) . . . . ?
C7 Pt1 P3 C33 165.2(2) . . . . ?
C8 Pt1 P3 C33 163.2(3) . . . . ?
P2 Pt1 P3 C33 -14.7(2) . . . . ?
C40 F3A F3C F1A 19(3) . . . . ?
C40 F1A F3C F3A -22(4) . . . . ?
C6 C1 C2 C3 -0.1(7) . . . . ?
C7 C1 C2 C3 178.0(4) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C2 C3 C4 C5 0.6(8) . . . . ?
C2 C3 C4 C40 179.4(5) . . . . ?
C3 C4 C5 C6 -0.5(7) . . . . ?
C40 C4 C5 C6 -179.3(5) . . . . ?
C4 C5 C6 C1 0.1(8) . . . . ?
C2 C1 C6 C5 0.2(7) . . . . ?
C7 C1 C6 C5 -177.8(5) . . . . ?
C2 C1 C7 C8 164.3(5) . . . . ?
C6 C1 C7 C8 -17.7(7) . . . . ?
C2 C1 C7 Pt1 -114.9(4) . . . . ?
C6 C1 C7 Pt1 63.1(5) . . . . ?
C8 Pt1 C7 C1 -119.8(5) . . . . ?
P3 Pt1 C7 C1 62.1(3) . . . . ?
P2 Pt1 C7 C1 -118.1(3) . . . . ?
P3 Pt1 C7 C8 -178.1(3) . . . . ?
P2 Pt1 C7 C8 1.6(5) . . . . ?
C1 C7 C8 C9 -153.3(5) . . . . ?
Pt1 C7 C8 C9 102.8(4) . . . . ?
C1 C7 C8 Pt1 103.9(5) . . . . ?
C7 Pt1 C8 C9 -117.4(5) . . . . ?
P3 Pt1 C8 C9 -114.4(3) . . . . ?
P2 Pt1 C8 C9 63.4(4) . . . . ?
P3 Pt1 C8 C7 3.0(4) . . . . ?
P2 Pt1 C8 C7 -179.2(2) . . . . ?
C7 C8 C9 C10 157.5(5) . . . . ?
Pt1 C8 C9 C10 -124.6(4) . . . . ?
C7 C8 C9 C14 -25.2(7) . . . . ?
Pt1 C8 C9 C14 52.6(6) . . . . ?
C14 C9 C10 C11 -1.6(7) . . . . ?
C8 C9 C10 C11 175.9(5) . . . . ?
C13 N12 C11 C10 -1.2(8) . . . . ?
C9 C10 C11 N12 1.9(8) . . . . ?
C11 N12 C13 C14 0.4(8) . . . . ?
N12 C13 C14 C9 -0.4(9) . . . . ?
C10 C9 C14 C13 0.9(7) . . . . ?
C8 C9 C14 C13 -176.5(5) . . . . ?
C23 P2 C21 C24 172.7(4) . . . . ?
C22 P2 C21 C24 65.7(4) . . . . ?
Pt1 P2 C21 C24 -60.3(4) . . . . ?
C23 P2 C22 C25 -61.6(4) . . . . ?
C21 P2 C22 C25 46.2(4) . . . . ?
Pt1 P2 C22 C25 173.3(3) . . . . ?
C22 P2 C23 C26 -84.7(4) . . . . ?
C21 P2 C23 C26 168.2(4) . . . . ?
Pt1 P2 C23 C26 40.3(4) . . . . ?
C32 P3 C31 C34 177.0(4) . . . . ?
C33 P3 C31 C34 -75.4(4) . . . . ?
Pt1 P3 C31 C34 55.1(4) . . . . ?
C31 P3 C32 C35 176.1(4) . . . . ?
C33 P3 C32 C35 69.3(4) . . . . ?
Pt1 P3 C32 C35 -61.0(4) . . . . ?
C31 P3 C33 C36 -55.8(5) . . . . ?
C32 P3 C33 C36 50.7(5) . . . . ?
Pt1 P3 C33 C36 177.0(3) . . . . ?
F3C F1A C40 F2 125.0(17) . . . . ?
F3C F1A C40 F3B 26.6(17) . . . . ?
F3C F1A C40 F3A 10.2(17) . . . . ?
F3C F1A C40 F1B 159(2) . . . . ?
F3C F1A C40 C4 -103.3(16) . . . . ?
F3C F3A C40 F2 -133(3) . . . . ?
F3C F3A C40 F3B -166(3) . . . . ?
F3C F3A C40 F1A -17(3) . . . . ?
F3C F3A C40 F1B -30(3) . . . . ?
F3C F3A C40 C4 96(3) . . . . ?
F3A F3C C40 F2 64(3) . . . . ?
F1A F3C C40 F2 -95.5(18) . . . . ?
F3A F3C C40 F3B 8.1(19) . . . . ?
F1A F3C C40 F3B -151.5(17) . . . . ?
F3A F3C C40 F1A 160(3) . . . . ?
F1A F3C C40 F3A -160(3) . . . . ?
F3A F3C C40 F1B 151(3) . . . . ?
F1A F3C C40 F1B -8.9(9) . . . . ?
F3A F3C C40 C4 -97(3) . . . . ?
F1A F3C C40 C4 103.2(12) . . . . ?
C3 C4 C40 F2 -101.7(6) . . . . ?
C5 C4 C40 F2 77.2(7) . . . . ?
C3 C4 C40 F3B -3.2(9) . . . . ?
C5 C4 C40 F3B 175.7(6) . . . . ?
C3 C4 C40 F1A 125.7(10) . . . . ?
C5 C4 C40 F1A -55.4(11) . . . . ?
C3 C4 C40 F3A 30.1(8) . . . . ?
C5 C4 C40 F3A -151.1(6) . . . . ?
C3 C4 C40 F1B 153.3(8) . . . . ?
C5 C4 C40 F1B -27.9(10) . . . . ?
C3 C4 C40 F3C 63.3(18) . . . . ?
C5 C4 C40 F3C -117.9(18) . . . . ?
