#------------------------------------------------------------------------------
#$Date: 2019-11-23 04:40:40 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232147 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/70/4347057.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_4347057
loop_
_publ_author_name
'Šembera, Filip'
'Plutnar, Jan'
'Higelin, Alexander'
'Janoušek, Zbyněk'
'Císařová, Ivana'
'Michl, Josef'
_publ_section_title
;
 Metal Complexes with Very Large Dipole Moments: the Anionic Carborane
 Nitriles 12-NC-CB11X11(-) (X = H, F, CH3) as Ligands on Pt(II) and
 Pd(II).
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3797
_journal_page_last               3806
_journal_paper_doi               10.1021/acs.inorgchem.5b02678
_journal_volume                  55
_journal_year                    2016
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'C18 H54 B22 N2 P2 Pt'
_chemical_formula_sum            'C18 H54 B22 N2 P2 Pt'
_chemical_formula_weight         793.48
_chemical_name_systematic
; 
 The contribution of THF was removed from diffraction pattern due its disorder. 
;
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.7630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5202(3)
_cell_length_b                   16.1578(3)
_cell_length_c                   17.9755(4)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.5415
_cell_measurement_theta_min      2.4575
_cell_volume                     4424.49(15)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39182
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    3.259
_exptl_absorpt_correction_T_max  0.6073
_exptl_absorpt_correction_T_min  0.5122
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         5253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0171
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0238P)²+2.3335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0430
_reflns_number_gt                4904
_reflns_number_total             5253
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic5b02678_si_005.cif
_cod_data_source_block           fs470_200k_plutnar_sqd
_cod_original_cell_volume        4424.48(15)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4347057
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
Pt1 Pt 0.767278(6) 0.0000 0.739386(6) 0.02201(4) Uani 1 2 d S
P1 P 0.76315(3) 0.14483(3) 0.73614(3) 0.02690(10) Uani 1 1 d .
C1A C 0.88578(18) 0.0000 1.20578(16) 0.0282(6) Uani 1 2 d S
B2A B 0.79860(15) 0.05510(15) 1.14021(14) 0.0322(5) Uani 1 1 d .
B3A B 0.90815(15) 0.08885(14) 1.16520(14) 0.0300(5) Uani 1 1 d .
H3A H 0.9330 0.1474 1.1998 0.036 Uiso 1 1 calc R
B4A B 0.9759(2) 0.0000 1.18048(19) 0.0289(6) Uani 1 2 d S
H4A H 1.0455 0.0000 1.2253 0.035 Uiso 1 2 calc SR
B7A B 0.83301(15) 0.09001(14) 1.06386(14) 0.0304(5) Uani 1 1 d .
H7A H 0.8081 0.1491 1.0302 0.037 Uiso 1 1 calc R
B8A B 0.7645(2) 0.0000 1.0479(2) 0.0313(7) Uani 1 2 d S
H8A H 0.6946 0.0000 1.0036 0.038 Uiso 1 2 calc SR
B9A B 0.94419(14) -0.05546(14) 1.08912(13) 0.0290(4) Uani 1 1 d .
H9A H 0.9921 -0.0918 1.0721 0.035 Uiso 1 1 calc R
B9B B 0.55692(15) -0.05542(15) 0.40838(14) 0.0329(5) Uani 1 1 d .
H9B H 0.5223 -0.0919 0.4402 0.040 Uiso 1 1 calc R
B12A B 0.8552(2) 0.0000 1.01814(18) 0.0273(6) Uani 1 2 d S
C1B C 0.56699(19) 0.0000 0.26709(17) 0.0330(6) Uani 1 2 d S
B2B B 0.56156(16) -0.08854(15) 0.31655(14) 0.0336(5) Uani 1 1 d .
H2B H 0.5291 -0.1471 0.2861 0.040 Uiso 1 1 calc R
B3B B 0.4994(2) 0.0000 0.3190(2) 0.0343(7) Uani 1 2 d S
H3B H 0.4260 0.0000 0.2903 0.041 Uiso 1 2 calc SR
B4B B 0.66138(16) 0.05471(15) 0.31275(15) 0.0356(5) Uani 1 1 d .
H4B H 0.6950 0.0909 0.2798 0.043 Uiso 1 1 calc R
B7B B 0.65873(16) 0.08994(14) 0.40505(14) 0.0320(5) Uani 1 1 d .
H7B H 0.6912 0.1488 0.4347 0.038 Uiso 1 1 calc R
B8B B 0.7212(2) 0.0000 0.4025(2) 0.0330(7) Uani 1 2 d S
H8B H 0.7947 0.0000 0.4304 0.040 Uiso 1 2 calc SR
B12B B 0.6546(2) 0.0000 0.45957(19) 0.0283(6) Uani 1 2 d S
C2A C 0.83387(18) 0.0000 0.92613(16) 0.0276(5) Uani 1 2 d S
C2B C 0.69472(18) 0.0000 0.55298(17) 0.0294(6) Uani 1 2 d S
C3A C 0.9011(2) 0.0000 1.29523(18) 0.0396(7) Uani 1 2 d S
H3A1 H 0.9521 -0.0346 1.3251 0.059 Uiso 0.50 1 calc PR
H3A2 H 0.8491 -0.0221 1.3019 0.059 Uiso 0.50 1 calc PR
H3A3 H 0.9119 0.0567 1.3160 0.059 Uiso 0.50 1 calc PR
C3B C 0.5261(3) 0.0000 0.17557(19) 0.0558(9) Uani 1 2 d S
H3B1 H 0.5201 -0.0571 0.1558 0.084 Uiso 0.50 1 calc PR
H3B2 H 0.5637 0.0311 0.1547 0.084 Uiso 0.50 1 calc PR
H3B3 H 0.4680 0.0260 0.1571 0.084 Uiso 0.50 1 calc PR
C4 C 0.85690(14) 0.19135(13) 0.72320(15) 0.0411(5) Uani 1 1 d .
H4C H 0.8500 0.2523 0.7219 0.049 Uiso 1 1 calc R
H4D H 0.9105 0.1775 0.7708 0.049 Uiso 1 1 calc R
C5 C 0.87006(17) 0.16455(17) 0.64777(16) 0.0535(6) Uani 1 1 d .
H5A H 0.8802 0.1047 0.6496 0.080 Uiso 1 1 calc R
H5B H 0.9209 0.1935 0.6449 0.080 Uiso 1 1 calc R
H5C H 0.8176 0.1782 0.6001 0.080 Uiso 1 1 calc R
C6 C 0.66467(13) 0.18077(12) 0.65348(13) 0.0359(5) Uani 1 1 d .
H6A H 0.6669 0.1610 0.6021 0.043 Uiso 1 1 calc R
H6B H 0.6131 0.1546 0.6590 0.043 Uiso 1 1 calc R
C7 C 0.65054(16) 0.27435(14) 0.64764(17) 0.0522(6) Uani 1 1 d .
H7C H 0.6489 0.2951 0.6983 0.078 Uiso 1 1 calc R
H7D H 0.5948 0.2870 0.6030 0.078 Uiso 1 1 calc R
H7E H 0.6988 0.3010 0.6379 0.078 Uiso 1 1 calc R
C8 C 0.76193(14) 0.19274(13) 0.82715(13) 0.0390(5) Uani 1 1 d .
H8C H 0.8149 0.1749 0.8736 0.047 Uiso 1 1 calc R
H8D H 0.7653 0.2535 0.8222 0.047 Uiso 1 1 calc R
C9 C 0.68117(16) 0.17206(16) 0.84484(15) 0.0497(6) Uani 1 1 d .
H9C H 0.6285 0.1928 0.8010 0.075 Uiso 1 1 calc R
H9D H 0.6863 0.1981 0.8957 0.075 Uiso 1 1 calc R
H9E H 0.6767 0.1119 0.8492 0.075 Uiso 1 1 calc R
N1A N 0.81220(14) 0.0000 0.85784(13) 0.0265(5) Uani 1 2 d S
N1B N 0.72230(15) 0.0000 0.62161(14) 0.0295(5) Uani 1 2 d S
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'
B B 0.0013 0.0007 '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
N1B Pt1 N1A 179.85(9) . .
N1B Pt1 P1 88.728(12) . 6
N1A Pt1 P1 91.269(12) . 6
N1B Pt1 P1 88.729(12) . .
N1A Pt1 P1 91.268(12) . .
P1 Pt1 P1 176.55(2) 6 .
C4 P1 C8 104.25(10) . .
C4 P1 C6 107.48(10) . .
C8 P1 C6 106.31(10) . .
C4 P1 Pt1 113.51(7) . .
C8 P1 Pt1 114.44(7) . .
C6 P1 Pt1 110.30(7) . .
C3A C1A B3A 118.21(13) . 6
C3A C1A B3A 118.21(13) . .
B3A C1A B3A 113.8(2) 6 .
C3A C1A B2A 118.43(18) . 6
B3A C1A B2A 62.28(12) 6 6
B3A C1A B2A 113.84(19) . 6
C3A C1A B2A 118.43(18) . .
B3A C1A B2A 113.84(19) 6 .
B3A C1A B2A 62.28(12) . .
B2A C1A B2A 62.53(19) 6 .
C3A C1A B4A 118.1(2) . .
B3A C1A B4A 62.32(11) 6 .
B3A C1A B4A 62.31(11) . .
B2A C1A B4A 113.67(17) 6 .
B2A C1A B4A 113.67(17) . .
C1A B2A B7A 105.20(16) . .
C1A B2A B8A 105.13(16) . .
B7A B2A B8A 60.99(13) . .
C1A B2A B3A 58.82(12) . .
B7A B2A B3A 59.71(13) . .
B8A B2A B3A 108.39(17) . .
C1A B2A B2A 58.74(9) . 6
B7A B2A B2A 108.59(11) . 6
B8A B2A B2A 59.83(10) . 6
B3A B2A B2A 107.91(11) . 6
C1A B3A B7A 105.48(17) . .
C1A B3A B2A 58.89(14) . .
B7A B3A B2A 60.01(13) . .
C1A B3A B9A 105.39(16) . 6
B7A B3A B9A 61.23(13) . 6
B2A B3A B9A 108.98(16) . 6
C1A B3A B4A 58.91(14) . .
B7A B3A B4A 108.54(17) . .
B2A B3A B4A 108.11(16) . .
B9A B3A B4A 59.59(14) 6 .
C1A B3A H3A 124.4 . .
B7A B3A H3A 121.7 . .
B2A B3A H3A 121.3 . .
B9A B3A H3A 121.7 6 .
B4A B3A H3A 121.6 . .
C1A B4A B9A 105.74(19) . .
C1A B4A B9A 105.74(19) . 6
B9A B4A B9A 61.10(18) . 6
C1A B4A B3A 58.78(12) . .
B9A B4A B3A 108.95(19) . .
B9A B4A B3A 60.17(12) 6 .
C1A B4A B3A 58.78(12) . 6
B9A B4A B3A 60.17(12) . 6
B9A B4A B3A 108.95(19) 6 6
B3A B4A B3A 108.0(2) . 6
C1A B4A H4A 124.3 . .
B9A B4A H4A 121.5 . .
B9A B4A H4A 121.5 6 .
B3A B4A H4A 121.4 . .
B3A B4A H4A 121.4 6 .
B3A B7A B2A 60.28(13) . .
B3A B7A B12A 106.27(17) . .
B2A B7A B12A 106.48(16) . .
B3A B7A B8A 107.72(17) . .
B2A B7A B8A 59.58(15) . .
B12A B7A B8A 59.60(14) . .
B3A B7A B9A 59.66(12) . 6
B2A B7A B9A 107.94(16) . 6
B12A B7A B9A 59.35(14) . 6
B8A B7A B9A 107.91(16) . 6
B3A B7A H7A 122.2 . .
B2A B7A H7A 122.0 . .
B12A B7A H7A 123.1 . .
B8A B7A H7A 121.8 . .
B9A B7A H7A 121.7 6 .
B2A B8A B2A 60.34(19) 6 .
B2A B8A B12A 106.40(19) 6 .
B2A B8A B12A 106.40(19) . .
B2A B8A B7A 59.43(12) 6 6
B2A B8A B7A 107.8(2) . 6
B12A B8A B7A 59.65(12) . 6
B2A B8A B7A 107.8(2) 6 .
B2A B8A B7A 59.43(12) . .
B12A B8A B7A 59.65(12) . .
B7A B8A B7A 108.1(2) 6 .
B2A B8A H8A 122.2 6 .
B2A B8A H8A 122.2 . .
B12A B8A H8A 122.9 . .
B7A B8A H8A 121.7 6 .
B7A B8A H8A 121.7 . .
B4A B9A B12A 106.16(16) . .
B4A B9A B3A 60.25(13) . 6
B12A B9A B3A 106.07(17) . 6
B4A B9A B9A 59.45(9) . 6
B12A B9A B9A 59.62(9) . 6
B3A B9A B9A 107.71(10) 6 6
B4A B9A B7A 107.38(16) . 6
B12A B9A B7A 59.64(13) . 6
B3A B9A B7A 59.11(12) 6 6
B9A B9A B7A 108.05(10) 6 6
B4A B9A H9A 122.3 . .
B12A B9A H9A 123.1 . .
B3A B9A H9A 122.4 6 .
B9A B9A H9A 121.6 6 .
B7A B9A H9A 121.9 6 .
B12B B9B B3B 106.24(16) . .
B12B B9B B2B 106.27(17) . .
B3B B9B B2B 60.29(14) . .
B12B B9B B9B 59.45(10) . 6
B3B B9B B9B 59.46(10) . 6
B2B B9B B9B 107.65(11) . 6
B12B B9B B7B 59.64(13) . 6
B3B B9B B7B 108.00(17) . 6
B2B B9B B7B 59.62(13) . 6
B9B B9B B7B 108.10(11) 6 6
B12B B9B H9B 123.1 . .
B3B B9B H9B 122.1 . .
B2B B9B H9B 122.2 . .
B9B B9B H9B 121.8 6 .
B7B B9B H9B 121.5 6 .
C2A B12A B9A 123.40(19) . 6
C2A B12A B9A 123.41(18) . .
B9A B12A B9A 60.77(18) 6 .
C2A B12A B8A 116.8(2) . .
B9A B12A B8A 110.16(18) 6 .
B9A B12A B8A 110.15(18) . .
C2A B12A B7A 119.36(13) . 6
B9A B12A B7A 110.07(19) 6 6
B9A B12A B7A 61.01(12) . 6
B8A B12A B7A 60.74(12) . 6
C2A B12A B7A 119.36(13) . .
B9A B12A B7A 61.01(12) 6 .
B9A B12A B7A 110.06(19) . .
B8A B12A B7A 60.74(12) . .
B7A B12A B7A 109.8(2) 6 .
C3B C1B B4B 117.6(2) . 6
C3B C1B B4B 117.6(2) . .
B4B C1B B4B 62.6(2) 6 .
C3B C1B B2B 118.30(13) . .
B4B C1B B2B 62.35(13) 6 .
B4B C1B B2B 114.1(2) . .
C3B C1B B2B 118.30(13) . 6
B4B C1B B2B 114.1(2) 6 6
B4B C1B B2B 62.35(13) . 6
B2B C1B B2B 114.1(2) . 6
C3B C1B B3B 118.7(3) . .
B4B C1B B3B 114.00(18) 6 .
B4B C1B B3B 114.00(18) . .
B2B C1B B3B 62.50(12) . .
B2B C1B B3B 62.50(12) 6 .
C1B B2B B4B 58.74(15) . 6
C1B B2B B9B 105.26(17) . .
B4B B2B B9B 108.78(16) 6 .
C1B B2B B7B 105.48(18) . 6
B4B B2B B7B 60.15(13) 6 6
B9B B2B B7B 61.03(13) . 6
C1B B2B B3B 58.87(15) . .
B4B B2B B3B 108.06(17) 6 .
B9B B2B B3B 59.78(15) . .
B7B B2B B3B 108.72(18) 6 .
C1B B2B H2B 124.5 . .
B4B B2B H2B 121.4 6 .
B9B B2B H2B 121.8 . .
B7B B2B H2B 121.6 6 .
B3B B2B H2B 121.5 . .
C1B B3B B9B 105.20(19) . .
C1B B3B B9B 105.20(19) . 6
B9B B3B B9B 61.09(19) . 6
C1B B3B B2B 58.63(12) . .
B9B B3B B2B 59.93(13) . .
B9B B3B B2B 108.7(2) 6 .
C1B B3B B2B 58.63(12) . 6
B9B B3B B2B 108.7(2) . 6
B9B B3B B2B 59.93(13) 6 6
B2B B3B B2B 107.8(2) . 6
C1B B3B H3B 124.7 . .
B9B B3B H3B 121.7 . .
B9B B3B H3B 121.7 6 .
B2B B3B H3B 121.6 . .
B2B B3B H3B 121.6 6 .
C1B B4B B2B 58.91(13) . 6
C1B B4B B4B 58.71(10) . 6
B2B B4B B4B 108.06(11) 6 6
C1B B4B B8B 105.36(16) . .
B2B B4B B8B 108.72(17) 6 .
B4B B4B B8B 60.00(10) 6 .
C1B B4B B7B 105.58(17) . .
B2B B4B B7B 60.10(13) 6 .
B4B B4B B7B 108.76(11) 6 .
B8B B4B B7B 60.91(13) . .
C1B B4B H4B 124.4 . .
B2B B4B H4B 121.4 6 .
B4B B4B H4B 121.5 6 .
B8B B4B H4B 121.8 . .
B7B B4B H4B 121.6 . .
B12B B7B B2B 105.76(18) . 6
B12B B7B B4B 105.98(17) . .
B2B B7B B4B 59.75(13) 6 .
B12B B7B B8B 59.64(14) . .
B2B B7B B8B 107.30(18) 6 .
B4B B7B B8B 59.47(15) . .
B12B B7B B9B 59.25(14) . 6
B2B B7B B9B 59.35(13) 6 6
B4B B7B B9B 107.13(16) . 6
B8B B7B B9B 107.77(16) . 6
B12B B7B H7B 123.2 . .
B2B B7B H7B 122.6 6 .
B4B B7B H7B 122.5 . .
B8B B7B H7B 121.7 . .
B9B B7B H7B 122.0 6 .
B4B B8B B4B 60.0(2) . 6
B4B B8B B12B 105.96(19) . .
B4B B8B B12B 105.96(19) 6 .
B4B B8B B7B 107.7(2) . 6
B4B B8B B7B 59.61(13) 6 6
B12B B8B B7B 59.48(12) . 6
B4B B8B B7B 59.61(13) . .
B4B B8B B7B 107.7(2) 6 .
B12B B8B B7B 59.48(12) . .
B7B B8B B7B 108.2(2) 6 .
B4B B8B H8B 122.3 . .
B4B B8B H8B 122.3 6 .
B12B B8B H8B 123.3 . .
B7B B8B H8B 121.6 6 .
B7B B8B H8B 121.6 . .
C2B B12B B9B 119.19(19) . 6
C2B B12B B9B 119.19(19) . .
B9B B12B B9B 61.10(19) 6 .
C2B B12B B7B 120.58(13) . 6
B9B B12B B7B 110.6(2) 6 6
B9B B12B B7B 61.11(13) . 6
C2B B12B B7B 120.58(13) . .
B9B B12B B7B 61.11(13) 6 .
B9B B12B B7B 110.6(2) . .
B7B B12B B7B 110.5(2) 6 .
C2B B12B B8B 121.8(2) . .
B9B B12B B8B 110.25(19) 6 .
B9B B12B B8B 110.25(19) . .
B7B B12B B8B 60.87(12) 6 .
B7B B12B B8B 60.87(12) . .
N1A C2A B12A 175.2(3) . .
N1B C2B B12B 178.4(3) . .
C1A C3A H3A1 109.5 . .
C1A C3A H3A2 109.5 . .
H3A1 C3A H3A2 109.5 . .
C1A C3A H3A3 109.5 . .
H3A1 C3A H3A3 109.5 . .
H3A2 C3A H3A3 109.5 . .
C1B C3B H3B1 109.5 . .
C1B C3B H3B2 109.5 . .
H3B1 C3B H3B2 109.5 . .
C1B C3B H3B3 109.5 . .
H3B1 C3B H3B3 109.5 . .
H3B2 C3B H3B3 109.5 . .
C5 C4 P1 114.88(16) . .
C5 C4 H4C 108.5 . .
P1 C4 H4C 108.5 . .
C5 C4 H4D 108.5 . .
P1 C4 H4D 108.5 . .
H4C C4 H4D 107.5 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 P1 115.85(16) . .
C7 C6 H6A 108.3 . .
P1 C6 H6A 108.3 . .
C7 C6 H6B 108.3 . .
P1 C6 H6B 108.3 . .
H6A C6 H6B 107.4 . .
C6 C7 H7C 109.5 . .
C6 C7 H7D 109.5 . .
H7C C7 H7D 109.5 . .
C6 C7 H7E 109.5 . .
H7C C7 H7E 109.5 . .
H7D C7 H7E 109.5 . .
C9 C8 P1 114.22(16) . .
C9 C8 H8C 108.7 . .
P1 C8 H8C 108.7 . .
C9 C8 H8D 108.7 . .
P1 C8 H8D 108.7 . .
H8C C8 H8D 107.6 . .
C8 C9 H9C 109.5 . .
C8 C9 H9D 109.5 . .
H9C C9 H9D 109.5 . .
C8 C9 H9E 109.5 . .
H9C C9 H9E 109.5 . .
H9D C9 H9E 109.5 . .
C2A N1A Pt1 176.5(2) . .
C2B N1B Pt1 178.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N1B 1.954(2) .
Pt1 N1A 1.965(2) .
Pt1 P1 2.3411(5) 6
Pt1 P1 2.3412(5) .
P1 C4 1.816(2) .
P1 C8 1.817(2) .
P1 C6 1.822(2) .
C1A C3A 1.528(4) .
C1A B3A 1.714(3) 6
C1A B3A 1.714(3) .
C1A B2A 1.715(3) 6
C1A B2A 1.715(3) .
C1A B4A 1.716(4) .
B2A B7A 1.769(3) .
B2A B8A 1.772(4) .
B2A B3A 1.774(3) .
B2A B2A 1.780(5) 6
B3A B7A 1.764(3) .
B3A B9A 1.774(3) 6
B3A B4A 1.775(3) .
B3A H3A 1.1200 .
B4A B9A 1.763(3) .
B4A B9A 1.763(3) 6
B4A B3A 1.775(3) 6
B4A H4A 1.1200 .
B7A B12A 1.777(3) .
B7A B8A 1.797(3) .
B7A B9A 1.801(3) 6
B7A H7A 1.1200 .
B8A B2A 1.771(4) 6
B8A B12A 1.776(4) .
B8A B7A 1.797(3) 6
B8A H8A 1.1200 .
B9A B12A 1.772(3) .
B9A B3A 1.774(3) 6
B9A B9A 1.792(5) 6
B9A B7A 1.801(3) 6
B9A H9A 1.1200 .
B9B B12B 1.762(4) .
B9B B3B 1.762(4) .
B9B B2B 1.765(3) .
B9B B9B 1.791(5) 6
B9B B7B 1.795(3) 6
B9B H9B 1.1200 .
B12A C2A 1.552(4) .
B12A B9A 1.772(3) 6
B12A B7A 1.777(3) 6
C1B C3B 1.518(4) .
C1B B4B 1.702(3) 6
C1B B4B 1.702(3) .
C1B B2B 1.705(3) .
C1B B2B 1.705(3) 6
C1B B3B 1.709(4) .
B2B B4B 1.764(3) 6
B2B B7B 1.770(3) 6
B2B B3B 1.771(3) .
B2B H2B 1.1200 .
B3B B9B 1.762(4) 6
B3B B2B 1.771(3) 6
B3B H3B 1.1200 .
B4B B2B 1.764(3) 6
B4B B4B 1.768(5) 6
B4B B8B 1.768(4) .
B4B B7B 1.771(3) .
B4B H4B 1.1200 .
B7B B12B 1.769(3) .
B7B B2B 1.770(3) 6
B7B B8B 1.794(3) .
B7B B9B 1.795(3) 6
B7B H7B 1.1200 .
B8B B4B 1.768(4) 6
B8B B12B 1.772(4) .
B8B B7B 1.794(3) 6
B8B H8B 1.1200 .
B12B C2B 1.548(4) .
B12B B9B 1.762(4) 6
B12B B7B 1.769(3) 6
C2A N1A 1.138(3) .
C2B N1B 1.138(3) .
C3A H3A1 0.9800 .
C3A H3A2 0.9800 .
C3A H3A3 0.9800 .
C3B H3B1 0.9800 .
C3B H3B2 0.9800 .
C3B H3B3 0.9800 .
C4 C5 1.517(3) .
C4 H4C 0.9900 .
C4 H4D 0.9900 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.527(3) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7C 0.9800 .
C7 H7D 0.9800 .
C7 H7E 0.9800 .
C8 C9 1.523(3) .
C8 H8C 0.9900 .
C8 H8D 0.9900 .
C9 H9C 0.9800 .
C9 H9D 0.9800 .
C9 H9E 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.000 -0.000 0.500 102 5 ' '
2 0.500 -0.000 1.000 274 70 ' '
3 -0.000 0.500 -0.000 274 70 ' '
4 0.440 0.238 0.524 7 0 ' '
5 0.560 0.238 0.476 7 0 ' '
6 0.060 0.268 0.476 7 0 ' '
7 0.940 0.268 0.524 7 0 ' '
8 0.500 0.503 0.500 100 5 ' '
9 0.060 0.732 0.476 6 0 ' '
10 0.940 0.732 0.524 6 0 ' '
11 0.440 0.768 0.524 7 0 ' '
12 0.560 0.768 0.476 7 0 ' '
