#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:38:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179149 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/10/4311096.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_4311096
loop_
_publ_author_name
'Andrei N. Vedernikov'
'Maren Pink'
'Kenneth G. Caulton'
_publ_section_title
;
 Hydrocarbyl Ligand "Tuning" of the PtII/IV Redox Potential
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3642
_journal_page_last               3646
_journal_paper_doi               10.1021/ic034731m
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C32 H12 B F24, C31 H18 F10 N3 Pt'
_chemical_formula_sum            'C63 H30 B F34 N3 Pt'
_chemical_formula_weight         1680.80
_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                 95.691(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9201(19)
_cell_length_b                   13.3663(12)
_cell_length_c                   28.588(4)
_cell_measurement_reflns_used    9604
_cell_measurement_temperature    136(2)
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      2.29
_cell_volume                     7194.0(14)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'XTEL (local library)'
_computing_publication_material  'XCIF (Bruker, 1999), XTEL (local library)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Alatomare et al., 1993)'
_diffrn_ambient_temperature      136(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
'0.30 degree frames measured for 10 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       ω-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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            193106
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  954
_diffrn_standards_number         972
_exptl_absorpt_coefficient_mu    2.077
_exptl_absorpt_correction_T_max  0.7740
_exptl_absorpt_correction_T_min  0.6814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing (1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.387
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     948
_refine_ls_number_reflns         21015
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0448P)²+9.6041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                17466
_reflns_number_total             21015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034731msi20030626_105211.cif
_cod_data_source_block           03041
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        7194.0(15)
_cod_database_code               4311096
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 0.616848(6) -0.433374(7) 0.406676(4) 0.02391(4) Uani 1 1 d . . .
N1 N 0.69765(15) -0.2383(2) 0.37431(9) 0.0346(6) Uani 1 1 d . . .
H1N H 0.6895 -0.3028 0.3769 0.044(11) Uiso 1 1 calc R . .
N2 N 0.55163(12) -0.30738(16) 0.41150(7) 0.0220(4) Uani 1 1 d . . .
N3 N 0.67165(13) -0.37702(17) 0.46819(8) 0.0247(5) Uani 1 1 d . . .
C1 C 0.75986(19) -0.2039(3) 0.39251(12) 0.0395(7) Uani 1 1 d . . .
C2 C 0.7727(2) -0.1003(3) 0.38690(14) 0.0442(9) Uani 1 1 d . . .
H2 H 0.8169 -0.0724 0.3990 0.053 Uiso 1 1 calc R . .
C3 C 0.7226(2) -0.0414(3) 0.36458(14) 0.0471(9) Uani 1 1 d . . .
H3 H 0.7321 0.0278 0.3610 0.056 Uiso 1 1 calc R . .
C4 C 0.6568(2) -0.0799(2) 0.34658(12) 0.0409(8) Uani 1 1 d . . .
H4 H 0.6215 -0.0374 0.3313 0.049 Uiso 1 1 calc R . .
C5 C 0.64421(18) -0.1800(2) 0.35140(11) 0.0334(6) Uani 1 1 d . . .
C6 C 0.57579(18) -0.2324(2) 0.33648(10) 0.0325(6) Uani 1 1 d . . .
H6A H 0.5857 -0.3004 0.3251 0.039 Uiso 1 1 calc R . .
H6B H 0.5494 -0.1951 0.3104 0.039 Uiso 1 1 calc R . .
C7 C 0.53147(16) -0.2391(2) 0.37751(9) 0.0265(5) Uani 1 1 d . . .
C8 C 0.47596(17) -0.1731(2) 0.38184(11) 0.0320(6) Uani 1 1 d . . .
H8 H 0.4620 -0.1272 0.3573 0.038 Uiso 1 1 calc R . .
C9 C 0.44130(16) -0.1743(2) 0.42182(11) 0.0317(6) Uani 1 1 d . . .
H9 H 0.4017 -0.1319 0.4246 0.038 Uiso 1 1 calc R . .
C10 C 0.46510(15) -0.2386(2) 0.45811(10) 0.0268(5) Uani 1 1 d . . .
H10 H 0.4437 -0.2378 0.4868 0.032 Uiso 1 1 calc R . .
C11 C 0.52071(14) -0.30412(19) 0.45215(9) 0.0223(5) Uani 1 1 d . . .
C12 C 0.55016(15) -0.3732(2) 0.49116(9) 0.0235(5) Uani 1 1 d . . .
H12A H 0.5408 -0.4434 0.4814 0.028 Uiso 1 1 calc R . .
H12B H 0.5253 -0.3605 0.5195 0.028 Uiso 1 1 calc R . .
C13 C 0.62925(15) -0.35917(19) 0.50339(10) 0.0245(5) Uani 1 1 d . . .
C14 C 0.65734(17) -0.3292(2) 0.54741(10) 0.0301(6) Uani 1 1 d . . .
H14 H 0.6271 -0.3177 0.5715 0.036 Uiso 1 1 calc R . .
C15 C 0.72991(19) -0.3158(2) 0.55625(12) 0.0386(7) Uani 1 1 d . . .
H15 H 0.7503 -0.2970 0.5867 0.046 Uiso 1 1 calc R . .
C16 C 0.77249(18) -0.3303(3) 0.52016(13) 0.0389(7) Uani 1 1 d . . .
H16 H 0.8223 -0.3197 0.5255 0.047 Uiso 1 1 calc R . .
C17 C 0.74222(16) -0.3604(2) 0.47616(11) 0.0315(6) Uani 1 1 d . . .
C18 C 0.78740(17) -0.3722(3) 0.43567(13) 0.0368(7) Uani 1 1 d . . .
H18A H 0.7595 -0.4087 0.4099 0.044 Uiso 1 1 calc R . .
H18B H 0.8292 -0.4139 0.4463 0.044 Uiso 1 1 calc R . .
C19 C 0.81352(19) -0.2732(3) 0.41606(13) 0.0429(8) Uani 1 1 d . . .
H19A H 0.8399 -0.2366 0.4424 0.051 Uiso 1 1 calc R . .
H19B H 0.8480 -0.2897 0.3933 0.051 Uiso 1 1 calc R . .
C20 C 0.67091(17) -0.5639(2) 0.41037(12) 0.0335(6) Uani 1 1 d . . .
C21 C 0.66452(18) -0.6271(2) 0.44861(13) 0.0362(7) Uani 1 1 d . . .
C22 C 0.6981(2) -0.7188(3) 0.45498(15) 0.0474(9) Uani 1 1 d . . .
C23 C 0.7395(2) -0.7526(3) 0.42087(19) 0.0601(12) Uani 1 1 d . . .
C24 C 0.7463(3) -0.6934(3) 0.38185(18) 0.0638(13) Uani 1 1 d . . .
C25 C 0.7128(2) -0.6013(3) 0.37719(15) 0.0467(9) Uani 1 1 d . . .
C26 C 0.55306(17) -0.4922(2) 0.35298(9) 0.0274(6) Uani 1 1 d . . .
C27 C 0.49352(16) -0.5431(2) 0.36467(9) 0.0257(5) Uani 1 1 d . . .
C28 C 0.44340(17) -0.5874(2) 0.33311(10) 0.0298(6) Uani 1 1 d . . .
C29 C 0.4517(2) -0.5812(3) 0.28594(11) 0.0372(7) Uani 1 1 d . . .
C30 C 0.5100(2) -0.5328(3) 0.27177(10) 0.0391(8) Uani 1 1 d . . .
C31 C 0.5592(2) -0.4898(2) 0.30470(11) 0.0367(7) Uani 1 1 d . . .
F21 F 0.62299(11) -0.59992(14) 0.48235(7) 0.0384(4) Uani 1 1 d . . .
F22 F 0.68984(14) -0.77638(17) 0.49320(10) 0.0621(7) Uani 1 1 d . . .
F23 F 0.77300(17) -0.84174(18) 0.42670(13) 0.0820(10) Uani 1 1 d . . .
F24 F 0.7838(2) -0.7275(2) 0.34756(14) 0.1026(13) Uani 1 1 d . . .
F25 F 0.72274(14) -0.54557(17) 0.33859(9) 0.0594(7) Uani 1 1 d . . .
F27 F 0.48265(9) -0.55236(13) 0.41079(5) 0.0286(3) Uani 1 1 d . . .
F28 F 0.38725(10) -0.63639(16) 0.34706(6) 0.0402(4) Uani 1 1 d . . .
F29 F 0.40303(13) -0.62308(19) 0.25423(7) 0.0532(6) Uani 1 1 d . . .
F30 F 0.51861(15) -0.52799(18) 0.22545(7) 0.0551(6) Uani 1 1 d . . .
F31 F 0.61475(14) -0.44258(16) 0.28800(7) 0.0525(6) Uani 1 1 d . . .
B1 B 0.24082(15) -0.0346(2) 0.34778(10) 0.0203(5) Uani 1 1 d . . .
C32 C 0.21740(14) 0.0340(2) 0.30114(9) 0.0229(5) Uani 1 1 d . . .
C33 C 0.22543(15) 0.1382(2) 0.30141(10) 0.0276(6) Uani 1 1 d . . .
H33 H 0.2509 0.1690 0.3279 0.033 Uiso 1 1 calc R . .
C34 C 0.19734(15) 0.1984(2) 0.26419(11) 0.0305(6) Uani 1 1 d . A .
C35 C 0.15957(16) 0.1558(2) 0.22473(11) 0.0332(6) Uani 1 1 d . . .
H35 H 0.1399 0.1964 0.1994 0.040 Uiso 1 1 calc R . .
C36 C 0.15154(16) 0.0526(2) 0.22339(11) 0.0307(6) Uani 1 1 d . . .
C37 C 0.17963(15) -0.0071(2) 0.26095(10) 0.0267(5) Uani 1 1 d . . .
H37 H 0.1729 -0.0775 0.2592 0.032 Uiso 1 1 calc R . .
C38 C 0.20571(19) 0.3100(3) 0.26611(14) 0.0421(8) Uani 1 1 d D . .
F38A F 0.2391(3) 0.3435(3) 0.30513(17) 0.0664(19) Uani 0.771(14) 1 d PDU A 1
F38B F 0.2421(3) 0.3435(3) 0.23180(18) 0.075(2) Uani 0.771(14) 1 d PDU A 1
F38C F 0.14346(18) 0.3568(2) 0.2603(3) 0.071(2) Uani 0.771(14) 1 d PDU A 1
F38D F 0.2736(8) 0.3341(14) 0.2641(13) 0.144(12) Uani 0.229(14) 1 d PDU A 2
F38E F 0.1743(13) 0.3552(10) 0.2292(6) 0.085(9) Uani 0.229(14) 1 d PDU A 2
F38F F 0.185(2) 0.3451(11) 0.3042(8) 0.128(14) Uani 0.229(14) 1 d PDU A 2
C39 C 0.10774(19) 0.0068(3) 0.18205(12) 0.0393(7) Uani 1 1 d . . .
C40 C 0.30473(14) 0.01781(19) 0.38259(9) 0.0204(5) Uani 1 1 d . . .
C41 C 0.30643(15) 0.01408(19) 0.43213(9) 0.0230(5) Uani 1 1 d . . .
H41 H 0.2677 -0.0154 0.4458 0.028 Uiso 1 1 calc R . .
C42 C 0.36314(16) 0.05224(19) 0.46148(9) 0.0243(5) Uani 1 1 d . . .
C43 C 0.42116(15) 0.0951(2) 0.44310(9) 0.0243(5) Uani 1 1 d . . .
H43 H 0.4599 0.1209 0.4632 0.029 Uiso 1 1 calc R . .
C44 C 0.42108(14) 0.09914(19) 0.39448(9) 0.0212(5) Uani 1 1 d . . .
C45 C 0.36413(13) 0.06105(18) 0.36501(9) 0.0201(4) Uani 1 1 d . . .
H45 H 0.3657 0.0646 0.3319 0.024 Uiso 1 1 calc R . .
C46 C 0.36255(19) 0.0480(2) 0.51369(10) 0.0324(6) Uani 1 1 d . . .
C47 C 0.48450(15) 0.1427(2) 0.37415(10) 0.0267(5) Uani 1 1 d . . .
C48 C 0.16739(14) -0.0443(2) 0.37409(10) 0.0238(5) Uani 1 1 d . . .
C49 C 0.12249(15) -0.1273(2) 0.36957(11) 0.0309(6) Uani 1 1 d . . .
H49 H 0.1340 -0.1813 0.3501 0.037 Uiso 1 1 calc R . .
C50 C 0.06079(17) -0.1335(3) 0.39295(13) 0.0385(7) Uani 1 1 d . . .
C51 C 0.04051(19) -0.0553(3) 0.41999(15) 0.0466(9) Uani 1 1 d . . .
H51 H -0.0017 -0.0590 0.4354 0.056 Uiso 1 1 calc R . .
C52 C 0.08306(18) 0.0283(3) 0.42411(14) 0.0436(9) Uani 1 1 d . . .
C53 C 0.14480(16) 0.0340(2) 0.40154(12) 0.0340(7) Uani 1 1 d . . .
H53 H 0.1726 0.0932 0.4049 0.041 Uiso 1 1 calc R . .
C54 C 0.0143(2) -0.2251(3) 0.38779(15) 0.0502(9) Uani 1 1 d . . .
C55 C 0.0655(2) 0.1117(4) 0.4563(2) 0.0753(17) Uani 1 1 d . . .
C56 C 0.27234(13) -0.14485(19) 0.33549(9) 0.0207(5) Uani 1 1 d . . .
C57 C 0.27179(14) -0.2243(2) 0.36790(9) 0.0219(5) Uani 1 1 d . . .
H57 H 0.2510 -0.2136 0.3964 0.026 Uiso 1 1 calc R . .
C58 C 0.30054(15) -0.3178(2) 0.35964(10) 0.0246(5) Uani 1 1 d . . .
C59 C 0.33373(16) -0.3351(2) 0.31934(10) 0.0288(6) Uani 1 1 d . . .
H59 H 0.3537 -0.3987 0.3137 0.035 Uiso 1 1 calc R . .
C60 C 0.33714(15) -0.2575(2) 0.28740(10) 0.0264(5) Uani 1 1 d . . .
C61 C 0.30676(14) -0.1642(2) 0.29502(9) 0.0233(5) Uani 1 1 d . . .
H61 H 0.3094 -0.1127 0.2723 0.028 Uiso 1 1 calc R . .
C62 C 0.29633(19) -0.4020(2) 0.39395(11) 0.0344(7) Uani 1 1 d . . .
C63 C 0.3758(2) -0.2764(3) 0.24516(12) 0.0389(7) Uani 1 1 d . . .
F39A F 0.03918(14) 0.0265(3) 0.18230(12) 0.0858(10) Uani 1 1 d . . .
F39B F 0.1229(2) 0.0479(3) 0.14189(9) 0.0938(12) Uani 1 1 d . . .
F39C F 0.11452(17) -0.08868(19) 0.17858(9) 0.0702(8) Uani 1 1 d . . .
F46A F 0.42181(19) 0.0096(3) 0.53499(9) 0.1003(13) Uani 1 1 d . . .
F46B F 0.30984(17) -0.0044(2) 0.52777(7) 0.0724(9) Uani 1 1 d . . .
F46C F 0.35790(17) 0.13781(16) 0.53316(7) 0.0632(8) Uani 1 1 d . . .
F47A F 0.53630(10) 0.07523(15) 0.37110(8) 0.0400(4) Uani 1 1 d . . .
F47B F 0.46886(10) 0.17861(15) 0.33044(6) 0.0370(4) Uani 1 1 d . . .
F47C F 0.51344(11) 0.21893(15) 0.39998(7) 0.0435(5) Uani 1 1 d . . .
F54A F -0.01117(13) -0.2511(2) 0.42852(10) 0.0648(7) Uani 1 1 d . . .
F54B F 0.04639(15) -0.3040(2) 0.37262(13) 0.0857(10) Uani 1 1 d . . .
F54C F -0.04391(14) -0.2083(2) 0.35793(10) 0.0754(9) Uani 1 1 d . . .
F55A F 0.07903(16) 0.2016(2) 0.43904(15) 0.0974(13) Uani 1 1 d . . .
F55B F 0.1026(2) 0.1070(3) 0.49836(14) 0.1139(15) Uani 1 1 d . . .
F55C F -0.00342(15) 0.1118(3) 0.46393(15) 0.1061(15) Uani 1 1 d . . .
F62A F 0.26551(17) -0.48292(17) 0.37370(9) 0.0696(8) Uani 1 1 d . . .
F62B F 0.36099(13) -0.43363(17) 0.41144(8) 0.0530(6) Uani 1 1 d . . .
F62C F 0.26217(14) -0.37886(17) 0.43049(8) 0.0587(7) Uani 1 1 d . . .
F63A F 0.44658(13) -0.2806(2) 0.25634(9) 0.0700(8) Uani 1 1 d . . .
F63B F 0.36595(16) -0.20591(19) 0.21227(8) 0.0679(8) Uani 1 1 d . . .
F63C F 0.35852(15) -0.36269(17) 0.22394(8) 0.0606(7) 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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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
C26 Pt1 C20 87.98(13) . . ?
C26 Pt1 N3 172.01(10) . . ?
C20 Pt1 N3 93.49(12) . . ?
C26 Pt1 N2 92.96(10) . . ?
C20 Pt1 N2 170.71(11) . . ?
N3 Pt1 N2 84.35(9) . . ?
C1 N1 C5 124.7(3) . . ?
C1 N1 H1N 117.7 . . ?
C5 N1 H1N 117.7 . . ?
C11 N2 C7 118.6(2) . . ?
C11 N2 Pt1 112.91(17) . . ?
C7 N2 Pt1 128.02(18) . . ?
C17 N3 C13 119.3(3) . . ?
C17 N3 Pt1 126.9(2) . . ?
C13 N3 Pt1 113.78(19) . . ?
N1 C1 C2 116.8(4) . . ?
N1 C1 C19 120.2(3) . . ?
C2 C1 C19 123.0(3) . . ?
C3 C2 C1 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 N1 118.0(3) . . ?
C4 C5 C6 125.7(3) . . ?
N1 C5 C6 116.2(3) . . ?
C5 C6 C7 109.8(2) . . ?
C5 C6 H6A 109.7 . . ?
C7 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
C7 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 C8 121.6(3) . . ?
N2 C7 C6 117.2(3) . . ?
C8 C7 C6 121.0(3) . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 118.9(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C9 C10 C11 119.4(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
N2 C11 C10 121.4(3) . . ?
N2 C11 C12 117.1(2) . . ?
C10 C11 C12 121.5(2) . . ?
C11 C12 C13 112.2(2) . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N3 C13 C14 121.5(3) . . ?
N3 C13 C12 116.5(2) . . ?
C14 C13 C12 122.0(3) . . ?
C13 C14 C15 119.4(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 119.1(3) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
N3 C17 C16 120.8(3) . . ?
N3 C17 C18 118.5(3) . . ?
C16 C17 C18 120.6(3) . . ?
C17 C18 C19 114.5(3) . . ?
C17 C18 H18A 108.6 . . ?
C19 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C19 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C1 C19 C18 118.2(3) . . ?
C1 C19 H19A 107.8 . . ?
C18 C19 H19A 107.8 . . ?
C1 C19 H19B 107.8 . . ?
C18 C19 H19B 107.8 . . ?
H19A C19 H19B 107.1 . . ?
C25 C20 C21 114.6(3) . . ?
C25 C20 Pt1 126.6(3) . . ?
C21 C20 Pt1 118.7(2) . . ?
F21 C21 C22 115.8(3) . . ?
F21 C21 C20 119.8(3) . . ?
C22 C21 C20 124.4(3) . . ?
F22 C22 C21 121.3(3) . . ?
F22 C22 C23 120.0(3) . . ?
C21 C22 C23 118.7(4) . . ?
F23 C23 C24 121.5(4) . . ?
F23 C23 C22 119.4(4) . . ?
C24 C23 C22 119.1(3) . . ?
F24 C24 C23 119.4(4) . . ?
F24 C24 C25 120.0(4) . . ?
C23 C24 C25 120.5(3) . . ?
F25 C25 C24 117.8(3) . . ?
F25 C25 C20 119.4(3) . . ?
C24 C25 C20 122.8(4) . . ?
C27 C26 C31 113.5(3) . . ?
C27 C26 Pt1 116.6(2) . . ?
C31 C26 Pt1 129.9(2) . . ?
F27 C27 C28 115.8(3) . . ?
F27 C27 C26 118.9(2) . . ?
C28 C27 C26 125.2(3) . . ?
F28 C28 C29 119.4(3) . . ?
F28 C28 C27 122.0(3) . . ?
C29 C28 C27 118.6(3) . . ?
F29 C29 C30 120.8(3) . . ?
F29 C29 C28 119.8(3) . . ?
C30 C29 C28 119.4(3) . . ?
F30 C30 C29 119.3(3) . . ?
F30 C30 C31 120.6(3) . . ?
C29 C30 C31 120.1(3) . . ?
F31 C31 C30 116.6(3) . . ?
F31 C31 C26 120.2(3) . . ?
C30 C31 C26 123.2(3) . . ?
C56 B1 C32 113.7(2) . . ?
C56 B1 C40 104.6(2) . . ?
C32 B1 C40 112.1(2) . . ?
C56 B1 C48 111.6(2) . . ?
C32 B1 C48 104.0(2) . . ?
C40 B1 C48 111.1(2) . . ?
C33 C32 C37 116.1(3) . . ?
C33 C32 B1 122.0(2) . . ?
C37 C32 B1 121.4(2) . . ?
C34 C33 C32 122.4(3) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C35 C34 C33 120.4(3) . . ?
C35 C34 C38 118.6(3) . . ?
C33 C34 C38 121.0(3) . . ?
C36 C35 C34 118.2(3) . . ?
C36 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
C35 C36 C37 120.9(3) . . ?
C35 C36 C39 118.4(3) . . ?
C37 C36 C39 120.6(3) . . ?
C36 C37 C32 121.9(3) . . ?
C36 C37 H37 119.0 . . ?
C32 C37 H37 119.0 . . ?
F38F C38 F38E 111.1(14) . . ?
F38F C38 F38A 46.7(16) . . ?
F38E C38 F38A 132.3(7) . . ?
F38F C38 F38C 65.8(15) . . ?
F38E C38 F38C 49.8(10) . . ?
F38A C38 F38C 107.1(4) . . ?
F38F C38 F38B 136.7(9) . . ?
F38E C38 F38B 58.4(11) . . ?
F38A C38 F38B 105.8(4) . . ?
F38C C38 F38B 105.4(4) . . ?
F38F C38 F38D 109.3(16) . . ?
F38E C38 F38D 102.5(13) . . ?
F38A C38 F38D 64.3(14) . . ?
F38C C38 F38D 136.7(8) . . ?
F38B C38 F38D 46.7(13) . . ?
F38F C38 C34 110.7(8) . . ?
F38E C38 C34 113.1(7) . . ?
F38A C38 C34 114.4(3) . . ?
F38C C38 C34 112.0(3) . . ?
F38B C38 C34 111.6(3) . . ?
F38D C38 C34 109.7(9) . . ?
F39C C39 F39A 107.6(3) . . ?
F39C C39 F39B 108.1(3) . . ?
F39A C39 F39B 102.6(3) . . ?
F39C C39 C36 114.3(3) . . ?
F39A C39 C36 112.2(3) . . ?
F39B C39 C36 111.2(3) . . ?
C45 C40 C41 115.8(2) . . ?
C45 C40 B1 121.8(2) . . ?
C41 C40 B1 122.2(2) . . ?
C42 C41 C40 122.0(2) . . ?
C42 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
C43 C42 C41 121.0(2) . . ?
C43 C42 C46 118.6(3) . . ?
C41 C42 C46 120.4(3) . . ?
C42 C43 C44 118.2(2) . . ?
C42 C43 H43 120.9 . . ?
C44 C43 H43 120.9 . . ?
C43 C44 C45 120.9(2) . . ?
C43 C44 C47 118.7(2) . . ?
C45 C44 C47 120.4(2) . . ?
C44 C45 C40 122.2(2) . . ?
C44 C45 H45 118.9 . . ?
C40 C45 H45 118.9 . . ?
F46B C46 F46A 106.6(3) . . ?
F46B C46 F46C 105.6(3) . . ?
F46A C46 F46C 104.2(3) . . ?
F46B C46 C42 114.0(3) . . ?
F46A C46 C42 112.6(3) . . ?
F46C C46 C42 113.0(2) . . ?
F47A C47 F47C 106.6(2) . . ?
F47A C47 F47B 105.9(2) . . ?
F47C C47 F47B 106.3(2) . . ?
F47A C47 C44 112.4(2) . . ?
F47C C47 C44 112.3(2) . . ?
F47B C47 C44 112.8(2) . . ?
C49 C48 C53 115.4(3) . . ?
C49 C48 B1 123.5(2) . . ?
C53 C48 B1 121.0(2) . . ?
C48 C49 C50 122.0(3) . . ?
C48 C49 H49 119.0 . . ?
C50 C49 H49 119.0 . . ?
C51 C50 C49 120.9(3) . . ?
C51 C50 C54 118.7(3) . . ?
C49 C50 C54 120.4(3) . . ?
C52 C51 C50 118.1(3) . . ?
C52 C51 H51 120.9 . . ?
C50 C51 H51 120.9 . . ?
C51 C52 C53 121.0(3) . . ?
C51 C52 C55 119.5(3) . . ?
C53 C52 C55 119.3(3) . . ?
C52 C53 C48 122.4(3) . . ?
C52 C53 H53 118.8 . . ?
C48 C53 H53 118.8 . . ?
F54B C54 F54C 107.5(4) . . ?
F54B C54 F54A 107.1(4) . . ?
F54C C54 F54A 104.5(3) . . ?
F54B C54 C50 113.7(3) . . ?
F54C C54 C50 111.1(4) . . ?
F54A C54 C50 112.3(3) . . ?
F55B C55 F55A 105.8(4) . . ?
F55B C55 F55C 106.6(5) . . ?
F55A C55 F55C 106.5(5) . . ?
F55B C55 C52 112.9(5) . . ?
F55A C55 C52 112.3(4) . . ?
F55C C55 C52 112.1(4) . . ?
C61 C56 C57 115.9(2) . . ?
C61 C56 B1 123.3(2) . . ?
C57 C56 B1 120.6(2) . . ?
C58 C57 C56 122.4(2) . . ?
C58 C57 H57 118.8 . . ?
C56 C57 H57 118.8 . . ?
C59 C58 C57 120.6(2) . . ?
C59 C58 C62 118.4(3) . . ?
C57 C58 C62 121.0(3) . . ?
C58 C59 C60 118.5(3) . . ?
C58 C59 H59 120.8 . . ?
C60 C59 H59 120.8 . . ?
C59 C60 C61 121.2(3) . . ?
C59 C60 C63 117.7(3) . . ?
C61 C60 C63 121.1(3) . . ?
C60 C61 C56 121.5(2) . . ?
C60 C61 H61 119.3 . . ?
C56 C61 H61 119.3 . . ?
F62C C62 F62A 107.9(3) . . ?
F62C C62 F62B 106.2(3) . . ?
F62A C62 F62B 104.4(3) . . ?
F62C C62 C58 113.8(3) . . ?
F62A C62 C58 112.0(3) . . ?
F62B C62 C58 112.0(3) . . ?
F63C C63 F63B 106.3(3) . . ?
F63C C63 F63A 105.3(3) . . ?
F63B C63 F63A 105.3(3) . . ?
F63C C63 C60 113.4(3) . . ?
F63B C63 C60 114.0(3) . . ?
F63A C63 C60 111.7(3) . . ?
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 C26 2.016(3) . ?
Pt1 C20 2.020(3) . ?
Pt1 N3 2.091(2) . ?
Pt1 N2 2.100(2) . ?
N1 C1 1.321(4) . ?
N1 C5 1.388(4) . ?
N1 H1N 0.8800 . ?
N2 C11 1.353(3) . ?
N2 C7 1.360(3) . ?
N3 C17 1.350(4) . ?
N3 C13 1.368(3) . ?
C1 C2 1.417(5) . ?
C1 C19 1.486(5) . ?
C2 C3 1.344(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.496(4) . ?
C6 C7 1.511(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.387(4) . ?
C8 C9 1.373(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.511(4) . ?
C12 C13 1.514(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.377(4) . ?
C14 C15 1.383(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.514(4) . ?
C18 C19 1.538(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C25 1.388(4) . ?
C20 C21 1.396(5) . ?
C21 F21 1.353(4) . ?
C21 C22 1.385(5) . ?
C22 F22 1.358(4) . ?
C22 C23 1.385(5) . ?
C23 F23 1.352(4) . ?
C23 C24 1.384(7) . ?
C24 F24 1.346(4) . ?
C24 C25 1.385(5) . ?
C25 F25 1.360(4) . ?
C26 C27 1.385(4) . ?
C26 C31 1.397(4) . ?
C27 F27 1.360(3) . ?
C27 C28 1.376(4) . ?
C28 F28 1.342(4) . ?
C28 C29 1.376(4) . ?
C29 F29 1.348(4) . ?
C29 C30 1.374(5) . ?
C30 F30 1.352(3) . ?
C30 C31 1.382(5) . ?
C31 F31 1.353(4) . ?
B1 C56 1.641(4) . ?
B1 C32 1.643(4) . ?
B1 C40 1.645(4) . ?
B1 C48 1.649(4) . ?
C32 C33 1.400(4) . ?
C32 C37 1.403(4) . ?
C33 C34 1.397(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(5) . ?
C34 C38 1.500(5) . ?
C35 C36 1.389(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.399(4) . ?
C36 C39 1.504(5) . ?
C37 H37 0.9500 . ?
C38 F38F 1.285(13) . ?
C38 F38E 1.306(10) . ?
C38 F38A 1.306(5) . ?
C38 F38C 1.330(5) . ?
C38 F38B 1.330(5) . ?
C38 F38D 1.331(13) . ?
C39 F39C 1.288(4) . ?
C39 F39A 1.324(4) . ?
C39 F39B 1.329(4) . ?
C40 C45 1.401(3) . ?
C40 C41 1.414(4) . ?
C41 C42 1.392(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(4) . ?
C42 C46 1.495(4) . ?
C43 C44 1.391(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.396(4) . ?
C44 C47 1.502(4) . ?
C45 H45 0.9500 . ?
C46 F46B 1.314(4) . ?
C46 F46A 1.325(4) . ?
C46 F46C 1.330(4) . ?
C47 F47A 1.341(3) . ?
C47 F47C 1.343(3) . ?
C47 F47B 1.344(3) . ?
C48 C49 1.396(4) . ?
C48 C53 1.400(4) . ?
C49 C50 1.404(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.377(5) . ?
C50 C54 1.505(5) . ?
C51 C52 1.376(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.392(4) . ?
C52 C55 1.503(5) . ?
C53 H53 0.9500 . ?
C54 F54B 1.312(5) . ?
C54 F54C 1.344(5) . ?
C54 F54A 1.349(5) . ?
C55 F55B 1.333(7) . ?
C55 F55A 1.333(7) . ?
C55 F55C 1.343(5) . ?
C56 C61 1.407(4) . ?
C56 C57 1.410(4) . ?
C57 C58 1.392(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.385(4) . ?
C58 C62 1.501(4) . ?
C59 C60 1.387(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.400(4) . ?
C60 C63 1.493(4) . ?
C61 H61 0.9500 . ?
C62 F62C 1.319(4) . ?
C62 F62A 1.333(4) . ?
C62 F62B 1.343(4) . ?
C63 F63C 1.329(4) . ?
C63 F63B 1.331(4) . ?
C63 F63A 1.348(4) . ?
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
C26 Pt1 N2 C11 113.68(19) . . . . ?
C20 Pt1 N2 C11 18.1(8) . . . . ?
N3 Pt1 N2 C11 -58.77(18) . . . . ?
C26 Pt1 N2 C7 -57.9(2) . . . . ?
C20 Pt1 N2 C7 -153.4(7) . . . . ?
N3 Pt1 N2 C7 129.7(2) . . . . ?
C26 Pt1 N3 C17 161.1(7) . . . . ?
C20 Pt1 N3 C17 60.7(2) . . . . ?
N2 Pt1 N3 C17 -128.4(2) . . . . ?
C26 Pt1 N3 C13 -16.9(8) . . . . ?
C20 Pt1 N3 C13 -117.26(19) . . . . ?
N2 Pt1 N3 C13 53.67(18) . . . . ?
C5 N1 C1 C2 -1.6(4) . . . . ?
C5 N1 C1 C19 -179.6(3) . . . . ?
N1 C1 C2 C3 1.0(5) . . . . ?
C19 C1 C2 C3 178.9(3) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C3 C4 C5 N1 0.4(5) . . . . ?
C3 C4 C5 C6 176.7(3) . . . . ?
C1 N1 C5 C4 1.0(4) . . . . ?
C1 N1 C5 C6 -175.7(3) . . . . ?
C4 C5 C6 C7 -94.1(4) . . . . ?
N1 C5 C6 C7 82.2(3) . . . . ?
C11 N2 C7 C8 -6.0(4) . . . . ?
Pt1 N2 C7 C8 165.1(2) . . . . ?
C11 N2 C7 C6 169.2(2) . . . . ?
Pt1 N2 C7 C6 -19.7(3) . . . . ?
C5 C6 C7 N2 -74.9(3) . . . . ?
C5 C6 C7 C8 100.3(3) . . . . ?
N2 C7 C8 C9 1.7(4) . . . . ?
C6 C7 C8 C9 -173.3(3) . . . . ?
C7 C8 C9 C10 3.2(4) . . . . ?
C8 C9 C10 C11 -3.7(4) . . . . ?
C7 N2 C11 C10 5.5(4) . . . . ?
Pt1 N2 C11 C10 -166.9(2) . . . . ?
C7 N2 C11 C12 -173.3(2) . . . . ?
Pt1 N2 C11 C12 14.3(3) . . . . ?
C9 C10 C11 N2 -0.7(4) . . . . ?
C9 C10 C11 C12 178.0(3) . . . . ?
N2 C11 C12 C13 55.1(3) . . . . ?
C10 C11 C12 C13 -123.7(3) . . . . ?
C17 N3 C13 C14 -3.1(4) . . . . ?
Pt1 N3 C13 C14 175.0(2) . . . . ?
C17 N3 C13 C12 176.3(2) . . . . ?
Pt1 N3 C13 C12 -5.5(3) . . . . ?
C11 C12 C13 N3 -60.8(3) . . . . ?
C11 C12 C13 C14 118.7(3) . . . . ?
N3 C13 C14 C15 0.6(4) . . . . ?
C12 C13 C14 C15 -178.8(3) . . . . ?
C13 C14 C15 C16 1.8(5) . . . . ?
C14 C15 C16 C17 -1.7(5) . . . . ?
C13 N3 C17 C16 3.2(4) . . . . ?
Pt1 N3 C17 C16 -174.7(2) . . . . ?
C13 N3 C17 C18 -174.9(3) . . . . ?
Pt1 N3 C17 C18 7.2(4) . . . . ?
C15 C16 C17 N3 -0.8(5) . . . . ?
C15 C16 C17 C18 177.3(3) . . . . ?
N3 C17 C18 C19 106.7(3) . . . . ?
C16 C17 C18 C19 -71.4(4) . . . . ?
N1 C1 C19 C18 -23.3(5) . . . . ?
C2 C1 C19 C18 158.8(3) . . . . ?
C17 C18 C19 C1 -65.9(4) . . . . ?
C26 Pt1 C20 C25 68.0(3) . . . . ?
N3 Pt1 C20 C25 -119.9(3) . . . . ?
N2 Pt1 C20 C25 163.9(6) . . . . ?
C26 Pt1 C20 C21 -109.0(3) . . . . ?
N3 Pt1 C20 C21 63.1(3) . . . . ?
N2 Pt1 C20 C21 -13.0(9) . . . . ?
C25 C20 C21 F21 -177.7(3) . . . . ?
Pt1 C20 C21 F21 -0.4(4) . . . . ?
C25 C20 C21 C22 1.9(5) . . . . ?
Pt1 C20 C21 C22 179.3(3) . . . . ?
F21 C21 C22 F22 -0.7(6) . . . . ?
C20 C21 C22 F22 179.6(4) . . . . ?
F21 C21 C22 C23 177.8(4) . . . . ?
C20 C21 C22 C23 -1.8(6) . . . . ?
F22 C22 C23 F23 -1.9(7) . . . . ?
C21 C22 C23 F23 179.5(4) . . . . ?
F22 C22 C23 C24 179.0(4) . . . . ?
C21 C22 C23 C24 0.4(7) . . . . ?
F23 C23 C24 F24 3.8(8) . . . . ?
C22 C23 C24 F24 -177.2(5) . . . . ?
F23 C23 C24 C25 -178.4(4) . . . . ?
C22 C23 C24 C25 0.6(8) . . . . ?
F24 C24 C25 F25 -3.7(7) . . . . ?
C23 C24 C25 F25 178.5(4) . . . . ?
F24 C24 C25 C20 177.3(4) . . . . ?
C23 C24 C25 C20 -0.5(7) . . . . ?
C21 C20 C25 F25 -179.7(3) . . . . ?
Pt1 C20 C25 F25 3.2(5) . . . . ?
C21 C20 C25 C24 -0.8(6) . . . . ?
Pt1 C20 C25 C24 -177.8(4) . . . . ?
C20 Pt1 C26 C27 89.9(2) . . . . ?
N3 Pt1 C26 C27 -10.8(9) . . . . ?
N2 Pt1 C26 C27 -80.8(2) . . . . ?
C20 Pt1 C26 C31 -90.2(3) . . . . ?
N3 Pt1 C26 C31 169.0(6) . . . . ?
N2 Pt1 C26 C31 99.0(3) . . . . ?
C31 C26 C27 F27 178.6(3) . . . . ?
Pt1 C26 C27 F27 -1.5(3) . . . . ?
C31 C26 C27 C28 -0.6(4) . . . . ?
Pt1 C26 C27 C28 179.3(2) . . . . ?
F27 C27 C28 F28 0.1(4) . . . . ?
C26 C27 C28 F28 179.4(3) . . . . ?
F27 C27 C28 C29 -179.6(3) . . . . ?
C26 C27 C28 C29 -0.4(5) . . . . ?
F28 C28 C29 F29 0.9(5) . . . . ?
C27 C28 C29 F29 -179.4(3) . . . . ?
F28 C28 C29 C30 -178.6(3) . . . . ?
C27 C28 C29 C30 1.1(5) . . . . ?
F29 C29 C30 F30 -0.5(5) . . . . ?
C28 C29 C30 F30 179.0(3) . . . . ?
F29 C29 C30 C31 179.7(3) . . . . ?
C28 C29 C30 C31 -0.8(5) . . . . ?
F30 C30 C31 F31 0.9(5) . . . . ?
C29 C30 C31 F31 -179.3(3) . . . . ?
F30 C30 C31 C26 179.9(3) . . . . ?
C29 C30 C31 C26 -0.3(6) . . . . ?
C27 C26 C31 F31 180.0(3) . . . . ?
Pt1 C26 C31 F31 0.1(5) . . . . ?
C27 C26 C31 C30 1.0(5) . . . . ?
Pt1 C26 C31 C30 -178.9(3) . . . . ?
C56 B1 C32 C33 -145.4(3) . . . . ?
C40 B1 C32 C33 -27.1(3) . . . . ?
C48 B1 C32 C33 93.0(3) . . . . ?
C56 B1 C32 C37 43.2(3) . . . . ?
C40 B1 C32 C37 161.6(2) . . . . ?
C48 B1 C32 C37 -78.4(3) . . . . ?
C37 C32 C33 C34 0.4(4) . . . . ?
B1 C32 C33 C34 -171.4(3) . . . . ?
C32 C33 C34 C35 0.0(5) . . . . ?
C32 C33 C34 C38 178.7(3) . . . . ?
C33 C34 C35 C36 -0.7(5) . . . . ?
C38 C34 C35 C36 -179.5(3) . . . . ?
C34 C35 C36 C37 1.0(5) . . . . ?
C34 C35 C36 C39 177.0(3) . . . . ?
C35 C36 C37 C32 -0.6(5) . . . . ?
C39 C36 C37 C32 -176.5(3) . . . . ?
C33 C32 C37 C36 -0.1(4) . . . . ?
B1 C32 C37 C36 171.7(3) . . . . ?
C35 C34 C38 F38F 126.5(19) . . . . ?
C33 C34 C38 F38F -52.3(19) . . . . ?
C35 C34 C38 F38E 1.0(14) . . . . ?
C33 C34 C38 F38E -177.8(14) . . . . ?
C35 C34 C38 F38A 177.2(4) . . . . ?
C33 C34 C38 F38A -1.5(6) . . . . ?
C35 C34 C38 F38C 55.1(6) . . . . ?
C33 C34 C38 F38C -123.6(5) . . . . ?
C35 C34 C38 F38B -62.7(5) . . . . ?
C33 C34 C38 F38B 118.5(5) . . . . ?
C35 C34 C38 F38D -112.8(17) . . . . ?
C33 C34 C38 F38D 68.4(17) . . . . ?
C35 C36 C39 F39C 166.7(3) . . . . ?
C37 C36 C39 F39C -17.3(5) . . . . ?
C35 C36 C39 F39A -70.4(4) . . . . ?
C37 C36 C39 F39A 105.6(4) . . . . ?
C35 C36 C39 F39B 43.9(5) . . . . ?
C37 C36 C39 F39B -140.1(3) . . . . ?
C56 B1 C40 C45 78.8(3) . . . . ?
C32 B1 C40 C45 -44.8(3) . . . . ?
C48 B1 C40 C45 -160.7(2) . . . . ?
C56 B1 C40 C41 -95.3(3) . . . . ?
C32 B1 C40 C41 141.0(2) . . . . ?
C48 B1 C40 C41 25.1(3) . . . . ?
C45 C40 C41 C42 0.9(4) . . . . ?
B1 C40 C41 C42 175.3(2) . . . . ?
C40 C41 C42 C43 -0.6(4) . . . . ?
C40 C41 C42 C46 179.2(3) . . . . ?
C41 C42 C43 C44 0.2(4) . . . . ?
C46 C42 C43 C44 -179.7(3) . . . . ?
C42 C43 C44 C45 -0.1(4) . . . . ?
C42 C43 C44 C47 -178.3(2) . . . . ?
C43 C44 C45 C40 0.3(4) . . . . ?
C47 C44 C45 C40 178.6(2) . . . . ?
C41 C40 C45 C44 -0.7(4) . . . . ?
B1 C40 C45 C44 -175.2(2) . . . . ?
C43 C42 C46 F46B -172.2(3) . . . . ?
C41 C42 C46 F46B 7.9(4) . . . . ?
C43 C42 C46 F46A -50.6(4) . . . . ?
C41 C42 C46 F46A 129.6(3) . . . . ?
C43 C42 C46 F46C 67.2(4) . . . . ?
C41 C42 C46 F46C -112.7(3) . . . . ?
C43 C44 C47 F47A 84.8(3) . . . . ?
C45 C44 C47 F47A -93.4(3) . . . . ?
C43 C44 C47 F47C -35.3(4) . . . . ?
C45 C44 C47 F47C 146.4(3) . . . . ?
C43 C44 C47 F47B -155.4(2) . . . . ?
C45 C44 C47 F47B 26.3(4) . . . . ?
C56 B1 C48 C49 -24.3(4) . . . . ?
C32 B1 C48 C49 98.7(3) . . . . ?
C40 B1 C48 C49 -140.5(3) . . . . ?
C56 B1 C48 C53 158.1(3) . . . . ?
C32 B1 C48 C53 -78.9(3) . . . . ?
C40 B1 C48 C53 41.9(4) . . . . ?
C53 C48 C49 C50 -3.0(5) . . . . ?
B1 C48 C49 C50 179.2(3) . . . . ?
C48 C49 C50 C51 2.7(6) . . . . ?
C48 C49 C50 C54 -179.0(3) . . . . ?
C49 C50 C51 C52 -1.1(6) . . . . ?
C54 C50 C51 C52 -179.4(4) . . . . ?
C50 C51 C52 C53 0.1(7) . . . . ?
C50 C51 C52 C55 -175.3(5) . . . . ?
C51 C52 C53 C48 -0.7(6) . . . . ?
C55 C52 C53 C48 174.8(4) . . . . ?
C49 C48 C53 C52 2.1(5) . . . . ?
B1 C48 C53 C52 179.9(3) . . . . ?
C51 C50 C54 F54B -162.7(4) . . . . ?
C49 C50 C54 F54B 19.0(6) . . . . ?
C51 C50 C54 F54C 75.9(5) . . . . ?
C49 C50 C54 F54C -102.5(4) . . . . ?
C51 C50 C54 F54A -40.8(5) . . . . ?
C49 C50 C54 F54A 140.9(4) . . . . ?
C51 C52 C55 F55B 97.1(5) . . . . ?
C53 C52 C55 F55B -78.4(6) . . . . ?
C51 C52 C55 F55A -143.3(4) . . . . ?
C53 C52 C55 F55A 41.1(7) . . . . ?
C51 C52 C55 F55C -23.4(8) . . . . ?
C53 C52 C55 F55C 161.1(5) . . . . ?
C32 B1 C56 C61 27.9(3) . . . . ?
C40 B1 C56 C61 -94.6(3) . . . . ?
C48 B1 C56 C61 145.2(2) . . . . ?
C32 B1 C56 C57 -157.9(2) . . . . ?
C40 B1 C56 C57 79.5(3) . . . . ?
C48 B1 C56 C57 -40.6(3) . . . . ?
C61 C56 C57 C58 -2.8(4) . . . . ?
B1 C56 C57 C58 -177.4(2) . . . . ?
C56 C57 C58 C59 2.5(4) . . . . ?
C56 C57 C58 C62 -177.4(3) . . . . ?
C57 C58 C59 C60 -0.4(4) . . . . ?
C62 C58 C59 C60 179.5(3) . . . . ?
C58 C59 C60 C61 -1.1(4) . . . . ?
C58 C59 C60 C63 177.5(3) . . . . ?
C59 C60 C61 C56 0.7(4) . . . . ?
C63 C60 C61 C56 -177.9(3) . . . . ?
C57 C56 C61 C60 1.2(4) . . . . ?
B1 C56 C61 C60 175.6(2) . . . . ?
C59 C58 C62 F62C -178.3(3) . . . . ?
C57 C58 C62 F62C 1.6(4) . . . . ?
C59 C58 C62 F62A -55.7(4) . . . . ?
C57 C58 C62 F62A 124.3(3) . . . . ?
C59 C58 C62 F62B 61.3(4) . . . . ?
C57 C58 C62 F62B -118.8(3) . . . . ?
C59 C60 C63 F63C 46.5(4) . . . . ?
C61 C60 C63 F63C -134.8(3) . . . . ?
C59 C60 C63 F63B 168.5(3) . . . . ?
C61 C60 C63 F63B -12.9(5) . . . . ?
C59 C60 C63 F63A -72.3(4) . . . . ?
C61 C60 C63 F63A 106.3(3) . . . . ?
