#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:57:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180162 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/58/7105808.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_7105808
loop_
_publ_author_name
'Manuel Alcarazo'
'Karin Radkowski'
'Richard Goddard'
'Alois Furstner'
_publ_section_title
;
 Metal complexes with carbene ligands stabilized by lateral enamines
;
_journal_name_full               Chem.Commun.
_journal_page_first              776
_journal_paper_doi               10.1039/c0cc03128c
_journal_volume                  47
_journal_year                    2011
_chemical_compound_source        dichloromethane/diethylether
_chemical_formula_moiety         'C44 H44 Cl N2 P2 Pt, B F4, C H2 Cl2'
_chemical_formula_sum            'C45 H46 B Cl3 F4 N2 P2 Pt'
_chemical_formula_weight         1065.03
_chemical_name_systematic
;
N-methyl-3-(dimethylamino-methylidenyl)-4,5-dihydropyrrolyliden-2-yl-
bis-(triphenylphosphine)-chloro-platinum(ii) tetrafluoroborate
dichloromethane solute
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_block_code                RKI-RE-179-02
_audit_creation_date             2009-01-28
_cell_angle_alpha                90.00
_cell_angle_beta                 99.450(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5910(1)
_cell_length_b                   15.9173(1)
_cell_length_c                   17.8073(2)
_cell_measurement_reflns_used    258187
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      2.91
_cell_volume                     4359.21(6)
_computing_cell_refinement       'Denzo / Scalepack (Otwinowski 1997)'
_computing_data_collection       'Collect software (Nonius, 1998)'
_computing_data_reduction        'Denzo / Scalepack (Otwinowski 1997)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 18.18
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD ω-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '0.3 mm focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            105582
_diffrn_reflns_theta_full        33.31
_diffrn_reflns_theta_max         33.31
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.528
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Bruker AXS (2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.558
_refine_diff_density_min         -2.823
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         16693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0442P)²+5.8954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                14813
_reflns_number_total             16693
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            C0CC03128C.TXT
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (108
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (95
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (67
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (46 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4359.26(6)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7105808
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
C1 C 0.09654(14) 0.38564(14) 0.30229(14) 0.0193(4) Uani 1 1 d . . .
C2 C 0.07740(15) 0.33235(15) 0.36234(15) 0.0221(4) Uani 1 1 d . . .
C3 C -0.01942(17) 0.31299(18) 0.34908(17) 0.0301(5) Uani 1 1 d . . .
H3A H -0.0469 0.3347 0.3902 0.036 Uiso 1 1 calc R . .
H3B H -0.0298 0.2530 0.3444 0.036 Uiso 1 1 calc R . .
C4 C -0.05274(16) 0.35835(18) 0.27418(18) 0.0310(6) Uani 1 1 d . . .
H4A H -0.0783 0.3188 0.2354 0.037 Uiso 1 1 calc R . .
H4B H -0.0960 0.4001 0.2812 0.037 Uiso 1 1 calc R . .
C5 C 0.14461(17) 0.30628(15) 0.41684(14) 0.0228(4) Uani 1 1 d . . .
H5 H 0.1984 0.3274 0.4099 0.027 Uiso 1 1 calc R . .
C6 C 0.01775(19) 0.44648(19) 0.18279(17) 0.0321(6) Uani 1 1 d . . .
H6A H -0.0156 0.4964 0.1872 0.048 Uiso 1 1 calc R . .
H6B H -0.0108 0.4131 0.1412 0.048 Uiso 1 1 calc R . .
H6C H 0.0747 0.4618 0.1736 0.048 Uiso 1 1 calc R . .
C7 C 0.0738(2) 0.2165(2) 0.5025(2) 0.0445(8) Uani 1 1 d . . .
H7A H 0.0213 0.2418 0.4765 0.067 Uiso 1 1 calc R . .
H7B H 0.0771 0.2237 0.5564 0.067 Uiso 1 1 calc R . .
H7C H 0.0738 0.1577 0.4907 0.067 Uiso 1 1 calc R . .
C8 C 0.2324(2) 0.2385(2) 0.52489(17) 0.0346(6) Uani 1 1 d . . .
H8A H 0.2780 0.2640 0.5026 0.052 Uiso 1 1 calc R . .
H8B H 0.2411 0.1788 0.5279 0.052 Uiso 1 1 calc R . .
H8C H 0.2331 0.2607 0.5751 0.052 Uiso 1 1 calc R . .
C21 C 0.22661(13) 0.53879(13) 0.46051(12) 0.0153(3) Uani 1 1 d . . .
C22 C 0.19821(14) 0.60061(14) 0.50717(13) 0.0180(4) Uani 1 1 d . . .
H22 H 0.1635 0.6446 0.4854 0.022 Uiso 1 1 calc R . .
C23 C 0.22185(15) 0.59605(16) 0.58550(13) 0.0215(4) Uani 1 1 d . . .
H23 H 0.2042 0.6378 0.6162 0.026 Uiso 1 1 calc R . .
C24 C 0.27184(15) 0.52917(17) 0.61847(13) 0.0230(4) Uani 1 1 d . . .
H24 H 0.2863 0.5258 0.6712 0.028 Uiso 1 1 calc R . .
C25 C 0.30027(15) 0.46750(16) 0.57324(14) 0.0227(4) Uani 1 1 d . . .
H25 H 0.3340 0.4230 0.5954 0.027 Uiso 1 1 calc R . .
C26 C 0.27786(14) 0.47270(14) 0.49404(13) 0.0185(4) Uani 1 1 d . . .
H26 H 0.2973 0.4318 0.4635 0.022 Uiso 1 1 calc R . .
C31 C 0.24012(14) 0.63797(13) 0.32366(12) 0.0164(3) Uani 1 1 d . . .
C32 C 0.23396(15) 0.64688(14) 0.24443(13) 0.0191(4) Uani 1 1 d . . .
H32 H 0.2100 0.6039 0.2123 0.023 Uiso 1 1 calc R . .
C33 C 0.26353(17) 0.71969(16) 0.21380(14) 0.0225(4) Uani 1 1 d . . .
H33 H 0.2597 0.7252 0.1614 0.027 Uiso 1 1 calc R . .
C34 C 0.29883(16) 0.78412(15) 0.26190(15) 0.0236(4) Uani 1 1 d . . .
H34 H 0.3189 0.8327 0.2415 0.028 Uiso 1 1 calc R . .
C35 C 0.30427(16) 0.77618(15) 0.34039(14) 0.0226(4) Uani 1 1 d . . .
H35 H 0.3272 0.8199 0.3722 0.027 Uiso 1 1 calc R . .
C36 C 0.27562(15) 0.70315(14) 0.37164(13) 0.0186(4) Uani 1 1 d . . .
H36 H 0.2801 0.6978 0.4241 0.022 Uiso 1 1 calc R . .
C41 C 0.07808(14) 0.57341(13) 0.35092(13) 0.0160(4) Uani 1 1 d . . .
C42 C 0.02645(14) 0.53449(14) 0.39799(13) 0.0183(4) Uani 1 1 d . . .
H42 H 0.0500 0.4927 0.4317 0.022 Uiso 1 1 calc R . .
C43 C -0.06011(16) 0.55802(16) 0.39459(15) 0.0218(4) Uani 1 1 d . . .
H43 H -0.0941 0.5319 0.4260 0.026 Uiso 1 1 calc R . .
C44 C -0.09594(15) 0.62056(16) 0.34419(15) 0.0243(4) Uani 1 1 d . . .
H44 H -0.1537 0.6364 0.3423 0.029 Uiso 1 1 calc R . .
C45 C -0.04557(16) 0.65900(17) 0.29700(16) 0.0269(5) Uani 1 1 d . . .
H45 H -0.0696 0.7003 0.2630 0.032 Uiso 1 1 calc R . .
C46 C 0.04133(16) 0.63591(15) 0.30043(15) 0.0228(4) Uani 1 1 d . . .
H46 H 0.0751 0.6623 0.2689 0.027 Uiso 1 1 calc R . .
C51 C 0.42769(13) 0.53894(13) 0.32367(12) 0.0157(3) Uani 1 1 d . . .
C52 C 0.44655(14) 0.55084(14) 0.40274(13) 0.0178(4) Uani 1 1 d . . .
H52 H 0.4280 0.5114 0.4351 0.021 Uiso 1 1 calc R . .
C53 C 0.49289(15) 0.62123(15) 0.43309(13) 0.0205(4) Uani 1 1 d . . .
H53 H 0.5047 0.6289 0.4855 0.025 Uiso 1 1 calc R . .
C54 C 0.52147(16) 0.67991(15) 0.38502(15) 0.0230(4) Uani 1 1 d . . .
H54 H 0.5525 0.7268 0.4052 0.028 Uiso 1 1 calc R . .
C55 C 0.50355(17) 0.66834(15) 0.30655(15) 0.0243(4) Uani 1 1 d . . .
H55 H 0.5230 0.7074 0.2744 0.029 Uiso 1 1 calc R . .
C56 C 0.45643(16) 0.59819(15) 0.27594(13) 0.0204(4) Uani 1 1 d . . .
H56 H 0.4442 0.5911 0.2234 0.024 Uiso 1 1 calc R . .
C61 C 0.42984(14) 0.36094(13) 0.33794(12) 0.0155(3) Uani 1 1 d . . .
C62 C 0.52064(14) 0.36680(14) 0.35547(12) 0.0175(4) Uani 1 1 d . . .
H62 H 0.5485 0.4149 0.3420 0.021 Uiso 1 1 calc R . .
C63 C 0.56960(15) 0.30155(15) 0.39271(13) 0.0210(4) Uani 1 1 d . . .
H63 H 0.6298 0.3062 0.4037 0.025 Uiso 1 1 calc R . .
C64 C 0.52900(16) 0.22930(15) 0.41358(14) 0.0224(4) Uani 1 1 d . . .
H64 H 0.5619 0.1855 0.4380 0.027 Uiso 1 1 calc R . .
C65 C 0.43897(17) 0.22326(15) 0.39761(15) 0.0243(4) Uani 1 1 d . . .
H65 H 0.4114 0.1756 0.4122 0.029 Uiso 1 1 calc R . .
C66 C 0.38951(15) 0.28856(14) 0.35975(13) 0.0199(4) Uani 1 1 d . . .
H66 H 0.3293 0.2838 0.3490 0.024 Uiso 1 1 calc R . .
C71 C 0.38473(15) 0.44091(14) 0.18812(13) 0.0169(4) Uani 1 1 d . . .
C72 C 0.45864(15) 0.40402(15) 0.16768(13) 0.0206(4) Uani 1 1 d . . .
H72 H 0.4984 0.3767 0.2042 0.025 Uiso 1 1 calc R . .
C73 C 0.47305(17) 0.40806(17) 0.09246(14) 0.0246(4) Uani 1 1 d . . .
H73 H 0.5222 0.3831 0.0789 0.030 Uiso 1 1 calc R . .
C74 C 0.41388(18) 0.44938(16) 0.03779(14) 0.0238(4) Uani 1 1 d . . .
H74 H 0.4242 0.4529 -0.0121 0.029 Uiso 1 1 calc R . .
C75 C 0.33974(19) 0.48518(17) 0.05730(14) 0.0266(5) Uani 1 1 d . . .
H75 H 0.3002 0.5126 0.0206 0.032 Uiso 1 1 calc R . .
C76 C 0.32462(17) 0.48000(16) 0.13220(14) 0.0235(4) Uani 1 1 d . . .
H76 H 0.2740 0.5028 0.1450 0.028 Uiso 1 1 calc R . .
C99 C 0.2281(2) 0.4804(2) -0.17278(19) 0.0372(6) Uani 1 1 d . . .
H99A H 0.2097 0.5274 -0.1446 0.045 Uiso 1 1 calc R . .
H99B H 0.1966 0.4833 -0.2245 0.045 Uiso 1 1 calc R . .
B1 B 0.1721(2) 0.6547(2) 0.0044(2) 0.0311(6) Uani 1 1 d . . .
N1 N 0.02528(13) 0.39875(14) 0.25243(13) 0.0247(4) Uani 1 1 d . . .
N2 N 0.14876(17) 0.25668(15) 0.47800(13) 0.0294(5) Uani 1 1 d . . .
F1A F 0.2615(4) 0.6758(4) 0.0192(4) 0.0345(14) Uiso 0.411(8) 1 d P A 1
F2A F 0.1603(3) 0.5982(4) 0.0648(3) 0.0361(13) Uiso 0.411(8) 1 d P A 1
F3A F 0.1138(2) 0.7146(2) -0.0380(2) 0.0385(10) Uiso 0.589(8) 1 d P A 1
F4A F 0.1680(4) 0.5820(4) -0.0421(4) 0.0460(16) Uiso 0.411(8) 1 d P A 1
F1B F 0.2527(3) 0.6930(3) 0.0246(2) 0.0303(9) Uiso 0.589(8) 1 d P A 2
F2B F 0.1371(3) 0.6309(3) 0.0660(2) 0.0542(12) Uiso 0.589(8) 1 d P A 2
F3B F 0.1194(5) 0.7195(5) 0.0051(5) 0.068(2) Uiso 0.411(8) 1 d P A 2
F4B F 0.1735(3) 0.6035(4) -0.0581(3) 0.0572(14) Uiso 0.589(8) 1 d P A 2
P1 P 0.19285(3) 0.54416(3) 0.35792(3) 0.01358(9) Uani 1 1 d . . .
P2 P 0.36576(4) 0.44581(3) 0.28636(3) 0.01390(9) Uani 1 1 d . . .
Cl1 Cl 0.22354(4) 0.30979(4) 0.21480(3) 0.02176(10) Uani 1 1 d . . .
Cl2 Cl 0.34140(5) 0.48853(5) -0.17428(4) 0.03946(16) Uani 1 1 d . . .
Cl3 Cl 0.20235(6) 0.38606(6) -0.13058(5) 0.0484(2) Uani 1 1 d . . .
Pt1 Pt 0.217365(5) 0.427911(5) 0.293052(4) 0.01321(3) 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'
P P 0.1023 0.0942 '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
N1 C1 C2 109.9(2) . . y
N1 C1 Pt1 125.61(19) . . y
C2 C1 Pt1 124.41(17) . . y
C5 C2 C1 118.6(2) . . y
C5 C2 C3 132.3(2) . . y
C1 C2 C3 109.1(2) . . y
C2 C3 C4 103.1(2) . . y
C2 C3 H3A 111.2 . . n
C4 C3 H3A 111.2 . . n
C2 C3 H3B 111.2 . . n
C4 C3 H3B 111.2 . . n
H3A C3 H3B 109.1 . . n
N1 C4 C3 104.9(2) . . y
N1 C4 H4A 110.8 . . n
C3 C4 H4A 110.8 . . n
N1 C4 H4B 110.8 . . n
C3 C4 H4B 110.8 . . n
H4A C4 H4B 108.8 . . n
N2 C5 C2 133.2(2) . . y
N2 C5 H5 113.4 . . n
C2 C5 H5 113.4 . . n
N1 C6 H6A 109.5 . . n
N1 C6 H6B 109.5 . . n
H6A C6 H6B 109.5 . . n
N1 C6 H6C 109.5 . . n
H6A C6 H6C 109.5 . . n
H6B C6 H6C 109.5 . . n
N2 C7 H7A 109.5 . . n
N2 C7 H7B 109.5 . . n
H7A C7 H7B 109.5 . . n
N2 C7 H7C 109.5 . . n
H7A C7 H7C 109.5 . . n
H7B C7 H7C 109.5 . . n
N2 C8 H8A 109.5 . . n
N2 C8 H8B 109.5 . . n
H8A C8 H8B 109.5 . . n
N2 C8 H8C 109.5 . . n
H8A C8 H8C 109.5 . . n
H8B C8 H8C 109.5 . . n
C26 C21 C22 119.3(2) . . y
C26 C21 P1 121.12(17) . . y
C22 C21 P1 119.58(16) . . y
C23 C22 C21 120.1(2) . . y
C23 C22 H22 120.0 . . n
C21 C22 H22 120.0 . . n
C22 C23 C24 120.2(2) . . y
C22 C23 H23 119.9 . . n
C24 C23 H23 119.9 . . n
C25 C24 C23 120.4(2) . . y
C25 C24 H24 119.8 . . n
C23 C24 H24 119.8 . . n
C24 C25 C26 119.5(2) . . y
C24 C25 H25 120.2 . . n
C26 C25 H25 120.2 . . n
C21 C26 C25 120.5(2) . . y
C21 C26 H26 119.8 . . n
C25 C26 H26 119.8 . . n
C36 C31 C32 119.6(2) . . y
C36 C31 P1 123.14(17) . . y
C32 C31 P1 117.13(16) . . y
C33 C32 C31 120.3(2) . . y
C33 C32 H32 119.8 . . n
C31 C32 H32 119.8 . . n
C34 C33 C32 119.7(2) . . y
C34 C33 H33 120.1 . . n
C32 C33 H33 120.1 . . n
C33 C34 C35 120.3(2) . . y
C33 C34 H34 119.9 . . n
C35 C34 H34 119.9 . . n
C34 C35 C36 120.4(2) . . y
C34 C35 H35 119.8 . . n
C36 C35 H35 119.8 . . n
C35 C36 C31 119.7(2) . . y
C35 C36 H36 120.2 . . n
C31 C36 H36 120.2 . . n
C42 C41 C46 119.0(2) . . y
C42 C41 P1 119.88(16) . . y
C46 C41 P1 121.09(17) . . y
C43 C42 C41 120.3(2) . . y
C43 C42 H42 119.9 . . n
C41 C42 H42 119.9 . . n
C42 C43 C44 120.2(2) . . y
C42 C43 H43 119.9 . . n
C44 C43 H43 119.9 . . n
C45 C44 C43 120.0(2) . . y
C45 C44 H44 120.0 . . n
C43 C44 H44 120.0 . . n
C44 C45 C46 120.1(2) . . y
C44 C45 H45 120.0 . . n
C46 C45 H45 120.0 . . n
C45 C46 C41 120.5(2) . . y
C45 C46 H46 119.7 . . n
C41 C46 H46 119.7 . . n
C56 C51 C52 119.1(2) . . y
C56 C51 P2 121.98(17) . . y
C52 C51 P2 118.95(16) . . y
C53 C52 C51 120.5(2) . . y
C53 C52 H52 119.7 . . n
C51 C52 H52 119.7 . . n
C54 C53 C52 120.0(2) . . y
C54 C53 H53 120.0 . . n
C52 C53 H53 120.0 . . n
C53 C54 C55 119.9(2) . . y
C53 C54 H54 120.1 . . n
C55 C54 H54 120.1 . . n
C54 C55 C56 120.2(2) . . y
C54 C55 H55 119.9 . . n
C56 C55 H55 119.9 . . n
C51 C56 C55 120.3(2) . . y
C51 C56 H56 119.9 . . n
C55 C56 H56 119.9 . . n
C66 C61 C62 118.5(2) . . y
C66 C61 P2 120.88(16) . . y
C62 C61 P2 120.63(16) . . y
C63 C62 C61 120.8(2) . . y
C63 C62 H62 119.6 . . n
C61 C62 H62 119.6 . . n
C62 C63 C64 120.4(2) . . y
C62 C63 H63 119.8 . . n
C64 C63 H63 119.8 . . n
C65 C64 C63 119.4(2) . . y
C65 C64 H64 120.3 . . n
C63 C64 H64 120.3 . . n
C64 C65 C66 120.4(2) . . y
C64 C65 H65 119.8 . . n
C66 C65 H65 119.8 . . n
C61 C66 C65 120.6(2) . . y
C61 C66 H66 119.7 . . n
C65 C66 H66 119.7 . . n
C72 C71 C76 119.2(2) . . y
C72 C71 P2 122.67(18) . . y
C76 C71 P2 118.00(17) . . y
C71 C72 C73 120.1(2) . . y
C71 C72 H72 120.0 . . n
C73 C72 H72 120.0 . . n
C74 C73 C72 120.0(2) . . y
C74 C73 H73 120.0 . . n
C72 C73 H73 120.0 . . n
C75 C74 C73 120.3(2) . . y
C75 C74 H74 119.9 . . n
C73 C74 H74 119.9 . . n
C74 C75 C76 119.7(2) . . y
C74 C75 H75 120.2 . . n
C76 C75 H75 120.2 . . n
C75 C76 C71 120.6(2) . . y
C75 C76 H76 119.7 . . n
C71 C76 H76 119.7 . . n
Cl3 C99 Cl2 111.48(17) . . y
Cl3 C99 H99A 109.3 . . n
Cl2 C99 H99A 109.3 . . n
Cl3 C99 H99B 109.3 . . n
Cl2 C99 H99B 109.3 . . n
H99A C99 H99B 108.0 . . n
F3B B1 F2B 83.0(4) . . y
F3B B1 F4B 124.1(6) . . y
F2B B1 F4B 123.2(4) . . y
F3B B1 F1B 101.1(4) . . y
F2B B1 F1B 112.2(3) . . y
F4B B1 F1B 109.5(4) . . y
F3B B1 F1A 114.1(5) . . y
F2B B1 F1A 115.4(4) . . y
F4B B1 F1A 98.3(4) . . y
F3B B1 F4A 132.5(6) . . y
F2B B1 F4A 105.0(5) . . y
F1B B1 F4A 117.4(4) . . y
F1A B1 F4A 104.5(4) . . y
F3B B1 F2A 109.0(5) . . y
F4B B1 F2A 104.7(4) . . y
F1B B1 F2A 107.5(3) . . y
F1A B1 F2A 104.6(4) . . y
F4A B1 F2A 85.8(5) . . y
F2B B1 F3A 107.8(3) . . y
F4B B1 F3A 93.5(4) . . y
F1B B1 F3A 108.2(3) . . y
F1A B1 F3A 117.2(4) . . y
F4A B1 F3A 105.7(4) . . y
F2A B1 F3A 131.2(4) . . y
C1 N1 C6 127.0(2) . . y
C1 N1 C4 113.1(2) . . y
C6 N1 C4 119.9(2) . . y
C5 N2 C8 120.2(2) . . y
C5 N2 C7 124.6(3) . . y
C8 N2 C7 115.2(3) . . y
B1 F2B F3B 47.6(3) . . y
B1 F3B F2B 49.5(3) . . y
C31 P1 C21 108.06(10) . . y
C31 P1 C41 102.35(10) . . y
C21 P1 C41 101.45(10) . . y
C31 P1 Pt1 113.09(7) . . y
C21 P1 Pt1 115.60(7) . . y
C41 P1 Pt1 114.87(7) . . y
C71 P2 C51 102.92(10) . . y
C71 P2 C61 106.75(10) . . y
C51 P2 C61 101.70(10) . . y
C71 P2 Pt1 111.04(8) . . y
C51 P2 Pt1 122.90(7) . . y
C61 P2 Pt1 110.16(7) . . y
C1 Pt1 P1 89.59(6) . . y
C1 Pt1 Cl1 84.95(6) . . y
P1 Pt1 Cl1 171.87(2) . . y
C1 Pt1 P2 167.47(7) . . y
P1 Pt1 P2 100.248(19) . . y
Cl1 Pt1 P2 86.017(19) . . y
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
C1 N1 1.320(3) . y
C1 C2 1.434(3) . y
C1 Pt1 2.032(2) . y
C2 C5 1.370(4) . y
C2 C3 1.521(3) . y
C3 C4 1.531(4) . y
C3 H3A 0.9700 . n
C3 H3B 0.9700 . n
C4 N1 1.482(3) . y
C4 H4A 0.9700 . n
C4 H4B 0.9700 . n
C5 N2 1.338(3) . y
C5 H5 0.9300 . n
C6 N1 1.443(4) . y
C6 H6A 0.9600 . n
C6 H6B 0.9600 . n
C6 H6C 0.9600 . n
C7 N2 1.460(4) . y
C7 H7A 0.9600 . n
C7 H7B 0.9600 . n
C7 H7C 0.9600 . n
C8 N2 1.457(4) . y
C8 H8A 0.9600 . n
C8 H8B 0.9600 . n
C8 H8C 0.9600 . n
C21 C26 1.395(3) . y
C21 C22 1.405(3) . y
C21 P1 1.818(2) . y
C22 C23 1.385(3) . y
C22 H22 0.9300 . n
C23 C24 1.391(4) . y
C23 H23 0.9300 . n
C24 C25 1.388(4) . y
C24 H24 0.9300 . n
C25 C26 1.399(3) . y
C25 H25 0.9300 . n
C26 H26 0.9300 . n
C31 C36 1.399(3) . y
C31 C32 1.405(3) . y
C31 P1 1.814(2) . y
C32 C33 1.391(3) . y
C32 H32 0.9300 . n
C33 C34 1.391(4) . y
C33 H33 0.9300 . n
C34 C35 1.392(4) . y
C34 H34 0.9300 . n
C35 C36 1.394(3) . y
C35 H35 0.9300 . n
C36 H36 0.9300 . n
C41 C42 1.399(3) . y
C41 C46 1.399(3) . y
C41 P1 1.833(2) . y
C42 C43 1.392(3) . y
C42 H42 0.9300 . n
C43 C44 1.394(3) . y
C43 H43 0.9300 . n
C44 C45 1.383(4) . y
C44 H44 0.9300 . n
C45 C46 1.396(3) . y
C45 H45 0.9300 . n
C46 H46 0.9300 . n
C51 C56 1.392(3) . y
C51 C52 1.403(3) . y
C51 P2 1.833(2) . y
C52 C53 1.393(3) . y
C52 H52 0.9300 . n
C53 C54 1.389(3) . y
C53 H53 0.9300 . n
C54 C55 1.391(4) . y
C54 H54 0.9300 . n
C55 C56 1.397(3) . y
C55 H55 0.9300 . n
C56 H56 0.9300 . n
C61 C66 1.398(3) . y
C61 C62 1.402(3) . y
C61 P2 1.834(2) . y
C62 C63 1.391(3) . y
C62 H62 0.9300 . n
C63 C64 1.392(3) . y
C63 H63 0.9300 . n
C64 C65 1.389(4) . y
C64 H64 0.9300 . n
C65 C66 1.400(3) . y
C65 H65 0.9300 . n
C66 H66 0.9300 . n
C71 C72 1.394(3) . y
C71 C76 1.397(3) . y
C71 P2 1.823(2) . y
C72 C73 1.396(3) . y
C72 H72 0.9300 . n
C73 C74 1.391(4) . y
C73 H73 0.9300 . n
C74 C75 1.383(4) . y
C74 H74 0.9300 . n
C75 C76 1.394(3) . y
C75 H75 0.9300 . n
C76 H76 0.9300 . n
C99 Cl3 1.755(3) . y
C99 Cl2 1.776(3) . y
C99 H99A 0.9700 . n
C99 H99B 0.9700 . n
B1 F3B 1.318(8) . y
B1 F2B 1.357(5) . y
B1 F4B 1.383(6) . y
B1 F1B 1.390(5) . y
B1 F1A 1.417(7) . y
B1 F4A 1.418(7) . y
B1 F2A 1.437(6) . y
B1 F3A 1.441(5) . y
F2B F3B 1.772(9) . y
P1 Pt1 2.2470(5) . y
P2 Pt1 2.3535(5) . y
Cl1 Pt1 2.3517(5) . y
