#------------------------------------------------------------------------------
#$Date: 2019-11-23 04:39:48 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232144 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/70/4347054.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_4347054
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         'C16 H52 B22 N2 P2 Pt'
_chemical_formula_sum            'C16 H52 B22 N2 P2 Pt'
_chemical_formula_weight         767.45
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.5150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6873(3)
_cell_length_b                   13.0605(3)
_cell_length_c                   16.8784(4)
_cell_measurement_reflns_used    8214
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     1800.74(8)
_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      150(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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22980
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    4.001
_exptl_absorpt_correction_T_max  0.7402
_exptl_absorpt_correction_T_min  0.4345
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0195
_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)+(0.0109P)²+1.1266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0347
_refine_ls_wR_factor_ref         0.0381
_reflns_number_gt                3135
_reflns_number_total             4138
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic5b02678_si_004.cif
_cod_data_source_block           fs426_plutnar
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4347054
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
Pt1 Pt 0.5000 0.5000 0.5000 0.01157(4) Uani 1 2 d S
P1 P 0.62447(8) 0.54101(5) 0.41741(4) 0.01422(13) Uani 1 1 d .
C1 C 1.0295(3) 0.0051(2) 0.69916(16) 0.0240(5) Uani 1 1 d .
H1 H 1.0875 -0.0562 0.7244 0.029 Uiso 1 1 d R
B2 B 0.9490(4) 0.0505(2) 0.7603(2) 0.0229(7) Uani 1 1 d .
H2 H 0.9619 0.0127 0.8235 0.027 Uiso 1 1 calc R
B3 B 1.1175(4) 0.1118(2) 0.7660(2) 0.0232(7) Uani 1 1 d .
H3 H 1.2409 0.1147 0.8330 0.028 Uiso 1 1 calc R
B4 B 1.0960(4) 0.0965(2) 0.6549(2) 0.0229(7) Uani 1 1 d .
H4 H 1.2053 0.0893 0.6488 0.028 Uiso 1 1 calc R
B5 B 0.9131(4) 0.0255(2) 0.5811(2) 0.0220(7) Uani 1 1 d .
H5 H 0.9023 -0.0286 0.5266 0.026 Uiso 1 1 calc R
B6 B 0.8222(4) -0.0025(3) 0.64621(19) 0.0238(6) Uani 1 1 d .
H6 H 0.7516 -0.0749 0.6346 0.029 Uiso 1 1 calc R
B7 B 0.7664(4) 0.1138(2) 0.6751(2) 0.0208(7) Uani 1 1 d .
H7 H 0.6575 0.1202 0.6816 0.025 Uiso 1 1 calc R
B8 B 0.9511(4) 0.1850(2) 0.75008(19) 0.0205(7) Uani 1 1 d .
H8 H 0.9631 0.2379 0.8057 0.025 Uiso 1 1 calc R
B9 B 1.0424(4) 0.2137(2) 0.6839(2) 0.0222(7) Uani 1 1 d .
H9 H 1.1142 0.2856 0.6962 0.027 Uiso 1 1 calc R
B10 B 0.9158(4) 0.1596(2) 0.5686(2) 0.0210(7) Uani 1 1 d .
H10 H 0.9047 0.1957 0.5053 0.025 Uiso 1 1 calc R
B11 B 0.7444(4) 0.0978(2) 0.5628(2) 0.0220(7) Uani 1 1 d .
H11 H 0.6212 0.0936 0.4959 0.026 Uiso 1 1 calc R
B12 B 0.8279(4) 0.2125(2) 0.6283(2) 0.0180(6) Uani 1 1 d .
C2 C 0.7255(3) 0.3133(2) 0.59017(16) 0.0161(5) Uani 1 1 d .
C3 C 0.7338(3) 0.4342(2) 0.40702(18) 0.0235(6) Uani 1 1 d .
H3A H 0.7895 0.4583 0.3755 0.028 Uiso 1 1 calc R
H3B H 0.8193 0.4109 0.4708 0.028 Uiso 1 1 calc R
C4 C 0.6248(4) 0.3434(2) 0.35230(19) 0.0321(7) Uani 1 1 d .
H4A H 0.5704 0.3182 0.3834 0.048 Uiso 1 1 calc R
H4B H 0.6918 0.2886 0.3501 0.048 Uiso 1 1 calc R
H4C H 0.5421 0.3650 0.2882 0.048 Uiso 1 1 calc R
C5 C 0.4740(3) 0.5808(2) 0.29777(16) 0.0200(6) Uani 1 1 d .
H5A H 0.3875 0.5278 0.2682 0.024 Uiso 1 1 calc R
H5B H 0.4219 0.6449 0.3004 0.024 Uiso 1 1 calc R
C6 C 0.5401(4) 0.5988(2) 0.23489(18) 0.0303(7) Uani 1 1 d .
H6A H 0.6170 0.6563 0.2594 0.046 Uiso 1 1 calc R
H6B H 0.4491 0.6145 0.1710 0.046 Uiso 1 1 calc R
H6C H 0.5965 0.5370 0.2339 0.046 Uiso 1 1 calc R
C7 C 0.7752(3) 0.6426(2) 0.47037(17) 0.0233(6) Uani 1 1 d .
H7A H 0.8642 0.6204 0.5337 0.028 Uiso 1 1 calc R
H7B H 0.8236 0.6534 0.4322 0.028 Uiso 1 1 calc R
C8 C 0.7072(4) 0.7442(2) 0.4792(2) 0.0363(8) Uani 1 1 d .
H8A H 0.6185 0.7668 0.4169 0.054 Uiso 1 1 calc R
H8B H 0.7945 0.7957 0.5063 0.054 Uiso 1 1 calc R
H8C H 0.6649 0.7354 0.5200 0.054 Uiso 1 1 calc R
N1 N 0.6483(3) 0.38255(16) 0.55991(13) 0.0156(4) 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'
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
N1 Pt1 N1 179.999(1) 3_666 .
N1 Pt1 P1 90.96(6) 3_666 3_666
N1 Pt1 P1 89.04(6) . 3_666
N1 Pt1 P1 89.04(6) 3_666 .
N1 Pt1 P1 90.96(6) . .
P1 Pt1 P1 180.0 3_666 .
C7 P1 C3 104.64(13) . .
C7 P1 C5 106.90(12) . .
C3 P1 C5 105.86(12) . .
C7 P1 Pt1 114.17(9) . .
C3 P1 Pt1 113.27(9) . .
C5 P1 Pt1 111.35(9) . .
B2 C1 B5 115.1(2) . .
B2 C1 B3 62.80(18) . .
B5 C1 B3 115.3(2) . .
B2 C1 B6 62.81(17) . .
B5 C1 B6 62.83(16) . .
B3 C1 B6 115.0(2) . .
B2 C1 B4 115.3(2) . .
B5 C1 B4 63.05(17) . .
B3 C1 B4 63.04(18) . .
B6 C1 B4 115.2(2) . .
B2 C1 H1 112.3 . .
B5 C1 H1 121.5 . .
B3 C1 H1 115.6 . .
B6 C1 H1 115.9 . .
B4 C1 H1 121.4 . .
C1 B2 B8 104.7(2) . .
C1 B2 B7 104.71(19) . .
B8 B2 B7 61.05(17) . .
C1 B2 B3 58.77(17) . .
B8 B2 B3 59.82(18) . .
B7 B2 B3 108.7(2) . .
C1 B2 B6 58.80(16) . .
B8 B2 B6 108.6(2) . .
B7 B2 B6 59.72(17) . .
B3 B2 B6 108.4(2) . .
C1 B2 H2 124.9 . .
B8 B2 H2 122.0 . .
B7 B2 H2 122.0 . .
B3 B2 H2 121.2 . .
B6 B2 H2 121.3 . .
C1 B3 B8 104.5(2) . .
C1 B3 B9 104.3(2) . .
B8 B3 B9 61.09(17) . .
C1 B3 B2 58.43(16) . .
B8 B3 B2 59.89(17) . .
B9 B3 B2 108.5(2) . .
C1 B3 B4 58.54(16) . .
B8 B3 B4 108.6(2) . .
B9 B3 B4 59.64(16) . .
B2 B3 B4 107.9(2) . .
C1 B3 H3 125.3 . .
B8 B3 H3 121.9 . .
B9 B3 H3 122.1 . .
B2 B3 H3 121.5 . .
B4 B3 H3 121.5 . .
C1 B4 B10 104.4(2) . .
C1 B4 B9 104.3(2) . .
B10 B4 B9 61.10(17) . .
C1 B4 B5 58.31(16) . .
B10 B4 B5 59.67(17) . .
B9 B4 B5 108.3(2) . .
C1 B4 B3 58.41(16) . .
B10 B4 B3 108.6(2) . .
B9 B4 B3 59.78(17) . .
B5 B4 B3 107.6(2) . .
C1 B4 H4 125.3 . .
B10 B4 H4 121.9 . .
B9 B4 H4 122.1 . .
B5 B4 H4 121.8 . .
B3 B4 H4 121.5 . .
C1 B5 B11 104.9(2) . .
C1 B5 B10 104.6(2) . .
B11 B5 B10 61.35(17) . .
C1 B5 B6 58.73(15) . .
B11 B5 B6 59.87(17) . .
B10 B5 B6 108.8(2) . .
C1 B5 B4 58.64(16) . .
B11 B5 B4 108.9(2) . .
B10 B5 B4 59.65(17) . .
B6 B5 B4 108.2(2) . .
C1 B5 H5 125.0 . .
B11 B5 H5 121.7 . .
B10 B5 H5 121.9 . .
B6 B5 H5 121.3 . .
B4 B5 H5 121.4 . .
C1 B6 B7 104.7(2) . .
C1 B6 B11 104.6(2) . .
B7 B6 B11 61.29(18) . .
C1 B6 B2 58.38(16) . .
B7 B6 B2 60.10(17) . .
B11 B6 B2 109.0(2) . .
C1 B6 B5 58.44(15) . .
B7 B6 B5 108.7(2) . .
B11 B6 B5 59.72(17) . .
B2 B6 B5 107.8(2) . .
C1 B6 H6 125.2 . .
B7 B6 H6 121.7 . .
B11 B6 H6 121.8 . .
B2 B6 H6 121.4 . .
B5 B6 H6 121.6 . .
B6 B7 B12 106.0(2) . .
B6 B7 B2 60.19(17) . .
B12 B7 B2 105.8(2) . .
B6 B7 B8 107.6(2) . .
B12 B7 B8 59.48(16) . .
B2 B7 B8 59.29(17) . .
B6 B7 B11 59.37(16) . .
B12 B7 B11 59.62(16) . .
B2 B7 B11 107.5(2) . .
B8 B7 B11 108.1(2) . .
B6 B7 H7 122.3 . .
B12 B7 H7 123.3 . .
B2 B7 H7 122.5 . .
B8 B7 H7 121.7 . .
B11 B7 H7 121.7 . .
B3 B8 B2 60.29(17) . .
B3 B8 B12 106.1(2) . .
B2 B8 B12 106.1(2) . .
B3 B8 B9 59.59(16) . .
B2 B8 B9 107.6(2) . .
B12 B8 B9 59.13(16) . .
B3 B8 B7 108.0(2) . .
B2 B8 B7 59.66(17) . .
B12 B8 B7 59.55(16) . .
B9 B8 B7 107.8(2) . .
B3 B8 H8 122.1 . .
B2 B8 H8 122.2 . .
B12 B8 H8 123.3 . .
B9 B8 H8 121.9 . .
B7 B8 H8 121.6 . .
B12 B9 B4 106.4(2) . .
B12 B9 B3 106.3(2) . .
B4 B9 B3 60.58(17) . .
B12 B9 B10 59.73(17) . .
B4 B9 B10 59.36(17) . .
B3 B9 B10 107.9(2) . .
B12 B9 B8 59.72(16) . .
B4 B9 B8 108.0(2) . .
B3 B9 B8 59.32(17) . .
B10 B9 B8 108.3(2) . .
B12 B9 H9 122.9 . .
B4 B9 H9 122.1 . .
B3 B9 H9 122.2 . .
B10 B9 H9 121.6 . .
B8 B9 H9 121.6 . .
B4 B10 B5 60.67(17) . .
B4 B10 B12 106.1(2) . .
B5 B10 B12 106.0(2) . .
B4 B10 B9 59.54(17) . .
B5 B10 B9 107.8(2) . .
B12 B10 B9 59.16(17) . .
B4 B10 B11 108.1(2) . .
B5 B10 B11 59.32(17) . .
B12 B10 B11 59.67(16) . .
B9 B10 B11 107.9(2) . .
B4 B10 H10 121.9 . .
B5 B10 H10 122.2 . .
B12 B10 H10 123.3 . .
B9 B10 H10 121.9 . .
B11 B10 H10 121.6 . .
B5 B11 B6 60.40(16) . .
B5 B11 B12 105.8(2) . .
B6 B11 B12 105.8(2) . .
B5 B11 B10 59.33(17) . .
B6 B11 B10 107.6(2) . .
B12 B11 B10 59.34(17) . .
B5 B11 B7 107.6(2) . .
B6 B11 B7 59.33(16) . .
B12 B11 B7 59.39(16) . .
B10 B11 B7 107.8(2) . .
B5 B11 H11 122.3 . .
B6 B11 H11 122.3 . .
B12 B11 H11 123.4 . .
B10 B11 H11 121.8 . .
B7 B11 H11 121.8 . .
C2 B12 B9 121.2(2) . .
C2 B12 B10 119.1(2) . .
B9 B12 B10 61.10(17) . .
C2 B12 B8 122.0(2) . .
B9 B12 B8 61.15(17) . .
B10 B12 B8 110.5(2) . .
C2 B12 B7 120.3(2) . .
B9 B12 B7 110.6(2) . .
B10 B12 B7 110.4(2) . .
B8 B12 B7 60.97(16) . .
C2 B12 B11 118.5(2) . .
B9 B12 B11 110.6(2) . .
B10 B12 B11 60.99(17) . .
B8 B12 B11 110.4(2) . .
B7 B12 B11 60.98(16) . .
N1 C2 B12 177.1(3) . .
C4 C3 P1 113.95(19) . .
C4 C3 H3A 108.8 . .
P1 C3 H3A 108.8 . .
C4 C3 H3B 108.8 . .
P1 C3 H3B 108.8 . .
H3A C3 H3B 107.7 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 P1 115.54(19) . .
C6 C5 H5A 108.4 . .
P1 C5 H5A 108.4 . .
C6 C5 H5B 108.4 . .
P1 C5 H5B 108.4 . .
H5A C5 H5B 107.5 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 P1 114.2(2) . .
C8 C7 H7A 108.7 . .
P1 C7 H7A 108.7 . .
C8 C7 H7B 108.7 . .
P1 C7 H7B 108.7 . .
H7A C7 H7B 107.6 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C2 N1 Pt1 176.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N1 1.969(2) 3_666
Pt1 N1 1.969(2) .
Pt1 P1 2.3433(6) 3_666
Pt1 P1 2.3433(6) .
P1 C7 1.814(3) .
P1 C3 1.816(3) .
P1 C5 1.819(2) .
C1 B2 1.700(4) .
C1 B5 1.702(4) .
C1 B3 1.706(4) .
C1 B6 1.707(4) .
C1 B4 1.708(4) .
C1 H1 0.9387 .
B2 B8 1.767(4) .
B2 B7 1.774(4) .
B2 B3 1.774(4) .
B2 B6 1.775(4) .
B2 H2 1.1200 .
B3 B8 1.766(4) .
B3 B9 1.770(4) .
B3 B4 1.785(4) .
B3 H3 1.1200 .
B4 B10 1.765(4) .
B4 B9 1.768(4) .
B4 B5 1.783(4) .
B4 H4 1.1200 .
B5 B11 1.765(4) .
B5 B10 1.765(4) .
B5 B6 1.777(4) .
B5 H5 1.1200 .
B6 B7 1.767(4) .
B6 B11 1.768(4) .
B6 H6 1.1200 .
B7 B12 1.773(4) .
B7 B8 1.798(4) .
B7 B11 1.802(4) .
B7 H7 1.1200 .
B8 B12 1.772(4) .
B8 B9 1.797(4) .
B8 H8 1.1200 .
B9 B12 1.761(4) .
B9 B10 1.796(4) .
B9 H9 1.1200 .
B10 B12 1.771(4) .
B10 B11 1.801(4) .
B10 H10 1.1200 .
B11 B12 1.777(4) .
B11 H11 1.1200 .
B12 C2 1.564(4) .
C2 N1 1.108(3) .
C3 C4 1.525(4) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.524(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.524(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 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
N1 Pt1 P1 C7 81.29(11) 3_666
N1 Pt1 P1 C7 -98.70(11) .
P1 Pt1 P1 C7 -27(9) 3_666
N1 Pt1 P1 C3 -159.06(11) 3_666
N1 Pt1 P1 C3 20.94(11) .
P1 Pt1 P1 C3 92(9) 3_666
N1 Pt1 P1 C5 -39.88(11) 3_666
N1 Pt1 P1 C5 140.13(11) .
P1 Pt1 P1 C5 -148(9) 3_666
B5 C1 B2 B8 -67.0(3) .
B3 C1 B2 B8 39.89(19) .
B6 C1 B2 B8 -103.1(2) .
B4 C1 B2 B8 3.6(3) .
B5 C1 B2 B7 -3.6(3) .
B3 C1 B2 B7 103.2(2) .
B6 C1 B2 B7 -39.8(2) .
B4 C1 B2 B7 66.9(3) .
B5 C1 B2 B3 -106.9(2) .
B6 C1 B2 B3 -143.0(2) .
B4 C1 B2 B3 -36.3(2) .
B5 C1 B2 B6 36.2(2) .
B3 C1 B2 B6 143.0(2) .
B4 C1 B2 B6 106.7(2) .
B2 C1 B3 B8 -39.88(19) .
B5 C1 B3 B8 66.6(3) .
B6 C1 B3 B8 -3.7(3) .
B4 C1 B3 B8 103.2(2) .
B2 C1 B3 B9 -103.2(2) .
B5 C1 B3 B9 3.3(3) .
B6 C1 B3 B9 -67.0(3) .
B4 C1 B3 B9 39.9(2) .
B5 C1 B3 B2 106.5(2) .
B6 C1 B3 B2 36.2(2) .
B4 C1 B3 B2 143.1(2) .
B2 C1 B3 B4 -143.1(2) .
B5 C1 B3 B4 -36.6(2) .
B6 C1 B3 B4 -106.9(2) .
B8 B2 B3 C1 -134.1(2) .
B7 B2 B3 C1 -96.2(2) .
B6 B2 B3 C1 -32.8(2) .
C1 B2 B3 B8 134.1(2) .
B7 B2 B3 B8 37.95(19) .
B6 B2 B3 B8 101.3(2) .
C1 B2 B3 B9 95.7(2) .
B8 B2 B3 B9 -38.42(19) .
B7 B2 B3 B9 -0.5(3) .
B6 B2 B3 B9 62.9(3) .
C1 B2 B3 B4 32.59(19) .
B8 B2 B3 B4 -101.6(2) .
B7 B2 B3 B4 -63.6(3) .
B6 B2 B3 B4 -0.2(3) .
B2 C1 B4 B10 -67.1(3) .
B5 C1 B4 B10 39.59(19) .
B3 C1 B4 B10 -103.3(2) .
B6 C1 B4 B10 3.3(3) .
B2 C1 B4 B9 -3.8(3) .
B5 C1 B4 B9 102.9(2) .
B3 C1 B4 B9 -40.0(2) .
B6 C1 B4 B9 66.6(3) .
B2 C1 B4 B5 -106.6(2) .
B3 C1 B4 B5 -142.8(2) .
B6 C1 B4 B5 -36.3(2) .
B2 C1 B4 B3 36.2(2) .
B5 C1 B4 B3 142.8(2) .
B6 C1 B4 B3 106.6(2) .
B8 B3 B4 C1 -96.0(2) .
B9 B3 B4 C1 -133.9(2) .
B2 B3 B4 C1 -32.54(19) .
C1 B3 B4 B10 95.8(2) .
B8 B3 B4 B10 -0.2(3) .
B9 B3 B4 B10 -38.2(2) .
B2 B3 B4 B10 63.2(3) .
C1 B3 B4 B9 133.9(2) .
B8 B3 B4 B9 37.9(2) .
B2 B3 B4 B9 101.4(2) .
C1 B3 B4 B5 32.63(19) .
B8 B3 B4 B5 -63.3(3) .
B9 B3 B4 B5 -101.3(2) .
B2 B3 B4 B5 0.1(3) .
B2 C1 B5 B11 3.6(3) .
B3 C1 B5 B11 -66.8(3) .
B6 C1 B5 B11 39.7(2) .
B4 C1 B5 B11 -103.3(2) .
B2 C1 B5 B10 67.2(3) .
B3 C1 B5 B10 -3.1(3) .
B6 C1 B5 B10 103.4(2) .
B4 C1 B5 B10 -39.6(2) .
B2 C1 B5 B6 -36.1(2) .
B3 C1 B5 B6 -106.5(2) .
B4 C1 B5 B6 -143.0(2) .
B2 C1 B5 B4 106.9(3) .
B3 C1 B5 B4 36.6(2) .
B6 C1 B5 B4 143.0(2) .
B10 B4 B5 C1 -134.3(2) .
B9 B4 B5 C1 -95.8(2) .
B3 B4 B5 C1 -32.67(19) .
C1 B4 B5 B11 96.3(2) .
B10 B4 B5 B11 -38.04(19) .
B9 B4 B5 B11 0.5(3) .
B3 B4 B5 B11 63.6(2) .
C1 B4 B5 B10 134.3(2) .
B9 B4 B5 B10 38.50(19) .
B3 B4 B5 B10 101.7(2) .
C1 B4 B5 B6 32.8(2) .
B10 B4 B5 B6 -101.6(2) .
B9 B4 B5 B6 -63.1(3) .
B3 B4 B5 B6 0.1(3) .
B2 C1 B6 B7 39.96(19) .
B5 C1 B6 B7 -103.1(2) .
B3 C1 B6 B7 3.8(3) .
B4 C1 B6 B7 -66.8(2) .
B2 C1 B6 B11 103.5(2) .
B5 C1 B6 B11 -39.56(19) .
B3 C1 B6 B11 67.4(2) .
B4 C1 B6 B11 -3.2(3) .
B5 C1 B6 B2 -143.1(2) .
B3 C1 B6 B2 -36.2(2) .
B4 C1 B6 B2 -106.7(2) .
B2 C1 B6 B5 143.1(2) .
B3 C1 B6 B5 106.9(2) .
B4 C1 B6 B5 36.4(2) .
B8 B2 B6 C1 96.3(2) .
B7 B2 B6 C1 134.2(2) .
B3 B2 B6 C1 32.8(2) .
C1 B2 B6 B7 -134.2(2) .
B8 B2 B6 B7 -37.9(2) .
B3 B2 B6 B7 -101.4(2) .
C1 B2 B6 B11 -95.8(2) .
B8 B2 B6 B11 0.5(3) .
B7 B2 B6 B11 38.4(2) .
B3 B2 B6 B11 -63.0(3) .
C1 B2 B6 B5 -32.5(2) .
B8 B2 B6 B5 63.8(3) .
B7 B2 B6 B5 101.7(2) .
B3 B2 B6 B5 0.3(3) .
B11 B5 B6 C1 -134.5(2) .
B10 B5 B6 C1 -96.0(2) .
B4 B5 B6 C1 -32.7(2) .
C1 B5 B6 B7 96.1(2) .
B11 B5 B6 B7 -38.3(2) .
B10 B5 B6 B7 0.1(3) .
B4 B5 B6 B7 63.4(3) .
C1 B5 B6 B11 134.5(2) .
B10 B5 B6 B11 38.4(2) .
B4 B5 B6 B11 101.7(2) .
C1 B5 B6 B2 32.5(2) .
B11 B5 B6 B2 -102.0(3) .
B10 B5 B6 B2 -63.5(3) .
B4 B5 B6 B2 -0.3(3) .
C1 B6 B7 B12 60.2(2) .
B11 B6 B7 B12 -38.6(2) .
B2 B6 B7 B12 99.3(2) .
B5 B6 B7 B12 -0.9(3) .
C1 B6 B7 B2 -39.12(18) .
B11 B6 B7 B2 -137.9(2) .
B5 B6 B7 B2 -100.3(2) .
C1 B6 B7 B8 -2.2(2) .
B11 B6 B7 B8 -101.0(2) .
B2 B6 B7 B8 36.91(19) .
B5 B6 B7 B8 -63.4(2) .
C1 B6 B7 B11 98.8(2) .
B2 B6 B7 B11 137.9(2) .
B5 B6 B7 B11 37.7(2) .
C1 B2 B7 B6 39.3(2) .
B8 B2 B7 B6 138.3(2) .
B3 B2 B7 B6 100.8(2) .
C1 B2 B7 B12 -60.4(3) .
B8 B2 B7 B12 38.55(19) .
B3 B2 B7 B12 1.1(3) .
B6 B2 B7 B12 -99.7(2) .
C1 B2 B7 B8 -98.9(2) .
B3 B2 B7 B8 -37.4(2) .
B6 B2 B7 B8 -138.3(2) .
C1 B2 B7 B11 2.1(3) .
B8 B2 B7 B11 101.0(2) .
B3 B2 B7 B11 63.6(3) .
B6 B2 B7 B11 -37.2(2) .
C1 B3 B8 B2 39.16(18) .
B9 B3 B8 B2 137.7(2) .
B4 B3 B8 B2 100.4(2) .
C1 B3 B8 B12 -60.6(2) .
B9 B3 B8 B12 38.0(2) .
B2 B3 B8 B12 -99.7(2) .
B4 B3 B8 B12 0.7(3) .
C1 B3 B8 B9 -98.5(2) .
B2 B3 B8 B9 -137.7(2) .
B4 B3 B8 B9 -37.3(2) .
C1 B3 B8 B7 2.0(2) .
B9 B3 B8 B7 100.5(2) .
B2 B3 B8 B7 -37.16(18) .
B4 B3 B8 B7 63.2(3) .
C1 B2 B8 B3 -39.37(18) .
B7 B2 B8 B3 -138.3(2) .
B6 B2 B8 B3 -100.9(2) .
C1 B2 B8 B12 60.2(3) .
B7 B2 B8 B12 -38.7(2) .
B3 B2 B8 B12 99.6(2) .
B6 B2 B8 B12 -1.3(3) .
C1 B2 B8 B9 -1.8(3) .
B7 B2 B8 B9 -100.7(2) .
B3 B2 B8 B9 37.54(19) .
B6 B2 B8 B9 -63.4(3) .
C1 B2 B8 B7 98.9(2) .
B3 B2 B8 B7 138.3(2) .
B6 B2 B8 B7 37.4(2) .
B6 B7 B8 B3 0.1(3) .
B12 B7 B8 B3 -98.4(2) .
B2 B7 B8 B3 37.44(19) .
B11 B7 B8 B3 -62.6(2) .
B6 B7 B8 B2 -37.31(19) .
B12 B7 B8 B2 -135.9(2) .
B11 B7 B8 B2 -100.0(2) .
B6 B7 B8 B12 98.6(2) .
B2 B7 B8 B12 135.9(2) .
B11 B7 B8 B12 35.86(19) .
B6 B7 B8 B9 63.1(2) .
B12 B7 B8 B9 -35.48(19) .
B2 B7 B8 B9 100.4(2) .
B11 B7 B8 B9 0.4(3) .
C1 B4 B9 B12 -60.5(2) .
B10 B4 B9 B12 38.22(19) .
B5 B4 B9 B12 0.4(3) .
B3 B4 B9 B12 -99.8(2) .
C1 B4 B9 B3 39.30(19) .
B10 B4 B9 B3 138.0(2) .
B5 B4 B9 B3 100.2(2) .
C1 B4 B9 B10 -98.7(2) .
B5 B4 B9 B10 -37.86(19) .
B3 B4 B9 B10 -138.0(2) .
C1 B4 B9 B8 2.3(3) .
B10 B4 B9 B8 101.0(2) .
B5 B4 B9 B8 63.2(2) .
B3 B4 B9 B8 -37.0(2) .
C1 B3 B9 B12 60.6(3) .
B8 B3 B9 B12 -38.30(19) .
B2 B3 B9 B12 -0.4(3) .
B4 B3 B9 B12 100.0(2) .
C1 B3 B9 B4 -39.4(2) .
B8 B3 B9 B4 -138.3(2) .
B2 B3 B9 B4 -100.4(2) .
C1 B3 B9 B10 -2.2(3) .
B8 B3 B9 B10 -101.1(2) .
B2 B3 B9 B10 -63.2(3) .
B4 B3 B9 B10 37.2(2) .
C1 B3 B9 B8 98.9(2) .
B2 B3 B9 B8 37.9(2) .
B4 B3 B9 B8 138.3(2) .
B3 B8 B9 B12 136.5(2) .
B2 B8 B9 B12 98.6(2) .
B7 B8 B9 B12 35.66(19) .
B3 B8 B9 B4 37.5(2) .
B2 B8 B9 B4 -0.3(3) .
B12 B8 B9 B4 -98.9(2) .
B7 B8 B9 B4 -63.3(3) .
B2 B8 B9 B3 -37.9(2) .
B12 B8 B9 B3 -136.5(2) .
B7 B8 B9 B3 -100.8(2) .
B3 B8 B9 B10 100.3(2) .
B2 B8 B9 B10 62.5(3) .
B12 B8 B9 B10 -36.13(19) .
B7 B8 B9 B10 -0.5(3) .
C1 B4 B10 B5 -38.92(19) .
B9 B4 B10 B5 -137.5(2) .
B3 B4 B10 B5 -100.0(2) .
C1 B4 B10 B12 60.7(3) .
B9 B4 B10 B12 -37.9(2) .
B5 B4 B10 B12 99.6(2) .
B3 B4 B10 B12 -0.3(3) .
C1 B4 B10 B9 98.6(2) .
B5 B4 B10 B9 137.5(2) .
B3 B4 B10 B9 37.6(2) .
C1 B4 B10 B11 -2.0(3) .
B9 B4 B10 B11 -100.6(2) .
B5 B4 B10 B11 36.94(19) .
B3 B4 B10 B11 -63.0(3) .
C1 B5 B10 B4 39.13(19) .
B11 B5 B10 B4 138.4(2) .
B6 B5 B10 B4 100.6(2) .
C1 B5 B10 B12 -60.7(3) .
B11 B5 B10 B12 38.58(19) .
B6 B5 B10 B12 0.8(3) .
B4 B5 B10 B12 -99.8(2) .
C1 B5 B10 B9 1.4(3) .
B11 B5 B10 B9 100.7(2) .
B6 B5 B10 B9 62.9(3) .
B4 B5 B10 B9 -37.7(2) .
C1 B5 B10 B11 -99.2(2) .
B6 B5 B10 B11 -37.79(19) .
B4 B5 B10 B11 -138.4(2) .
B12 B9 B10 B4 -136.6(2) .
B3 B9 B10 B4 -37.7(2) .
B8 B9 B10 B4 -100.5(2) .
B12 B9 B10 B5 -98.4(2) .
B4 B9 B10 B5 38.2(2) .
B3 B9 B10 B5 0.5(3) .
B8 B9 B10 B5 -62.3(3) .
B4 B9 B10 B12 136.6(2) .
B3 B9 B10 B12 98.9(2) .
B8 B9 B10 B12 36.13(19) .
B12 B9 B10 B11 -35.75(19) .
B4 B9 B10 B11 100.9(2) .
B3 B9 B10 B11 63.1(3) .
B8 B9 B10 B11 0.4(3) .
C1 B5 B11 B6 -39.1(2) .
B10 B5 B11 B6 -137.9(2) .
B4 B5 B11 B6 -100.6(2) .
C1 B5 B11 B12 60.4(2) .
B10 B5 B11 B12 -38.38(18) .
B6 B5 B11 B12 99.5(2) .
B4 B5 B11 B12 -1.1(3) .
C1 B5 B11 B10 98.7(2) .
B6 B5 B11 B10 137.9(2) .
B4 B5 B11 B10 37.29(18) .
C1 B5 B11 B7 -1.9(3) .
B10 B5 B11 B7 -100.7(2) .
B6 B5 B11 B7 37.2(2) .
B4 B5 B11 B7 -63.4(3) .
C1 B6 B11 B5 38.93(19) .
B7 B6 B11 B5 137.9(2) .
B2 B6 B11 B5 100.0(2) .
C1 B6 B11 B12 -60.5(3) .
B7 B6 B11 B12 38.4(2) .
B2 B6 B11 B12 0.5(3) .
B5 B6 B11 B12 -99.5(2) .
C1 B6 B11 B10 1.7(3) .
B7 B6 B11 B10 100.7(2) .
B2 B6 B11 B10 62.8(3) .
B5 B6 B11 B10 -37.2(2) .
C1 B6 B11 B7 -99.0(2) .
B2 B6 B11 B7 -37.9(2) .
B5 B6 B11 B7 -137.9(2) .
B4 B10 B11 B5 -37.54(19) .
B12 B10 B11 B5 -136.0(2) .
B9 B10 B11 B5 -100.5(2) .
B4 B10 B11 B6 0.2(3) .
B5 B10 B11 B6 37.7(2) .
B12 B10 B11 B6 -98.3(2) .
B9 B10 B11 B6 -62.8(3) .
B4 B10 B11 B12 98.5(2) .
B5 B10 B11 B12 136.0(2) .
B9 B10 B11 B12 35.53(19) .
B4 B10 B11 B7 62.8(3) .
B5 B10 B11 B7 100.3(2) .
B12 B10 B11 B7 -35.68(19) .
B9 B10 B11 B7 -0.1(3) .
B6 B7 B11 B5 -37.7(2) .
B12 B7 B11 B5 98.3(2) .
B2 B7 B11 B5 -0.1(3) .
B8 B7 B11 B5 62.5(3) .
B12 B7 B11 B6 136.0(2) .
B2 B7 B11 B6 37.6(2) .
B8 B7 B11 B6 100.2(2) .
B6 B7 B11 B12 -136.0(2) .
B2 B7 B11 B12 -98.4(2) .
B8 B7 B11 B12 -35.80(19) .
B6 B7 B11 B10 -100.3(2) .
B12 B7 B11 B10 35.66(19) .
B2 B7 B11 B10 -62.7(3) .
B8 B7 B11 B10 -0.1(3) .
B4 B9 B12 C2 -146.4(2) .
B3 B9 B12 C2 150.1(2) .
B10 B9 B12 C2 -108.4(3) .
B8 B9 B12 C2 112.0(3) .
B4 B9 B12 B10 -38.05(19) .
B3 B9 B12 B10 -101.5(2) .
B8 B9 B12 B10 -139.6(2) .
B4 B9 B12 B8 101.5(2) .
B3 B9 B12 B8 38.11(19) .
B10 B9 B12 B8 139.6(2) .
B4 B9 B12 B7 64.6(3) .
B3 B9 B12 B7 1.1(3) .
B10 B9 B12 B7 102.6(2) .
B8 B9 B12 B7 -37.0(2) .
B4 B9 B12 B11 -1.1(3) .
B3 B9 B12 B11 -64.5(3) .
B10 B9 B12 B11 36.98(19) .
B8 B9 B12 B11 -102.6(2) .
B4 B10 B12 C2 149.7(2) .
B5 B10 B12 C2 -146.8(2) .
B9 B10 B12 C2 111.7(3) .
B11 B10 B12 C2 -108.4(3) .
B4 B10 B12 B9 38.1(2) .
B5 B10 B12 B9 101.5(2) .
B11 B10 B12 B9 139.9(2) .
B4 B10 B12 B8 0.7(3) .
B5 B10 B12 B8 64.2(3) .
B9 B10 B12 B8 -37.3(2) .
B11 B10 B12 B8 102.6(2) .
B4 B10 B12 B7 -64.8(3) .
B5 B10 B12 B7 -1.4(3) .
B9 B10 B12 B7 -102.9(2) .
B11 B10 B12 B7 37.0(2) .
B4 B10 B12 B11 -101.8(2) .
B5 B10 B12 B11 -38.4(2) .
B9 B10 B12 B11 -139.9(2) .
B3 B8 B12 C2 -148.8(2) .
B2 B8 B12 C2 148.2(2) .
B9 B8 B12 C2 -110.6(3) .
B7 B8 B12 C2 109.5(3) .
B3 B8 B12 B9 -38.2(2) .
B2 B8 B12 B9 -101.2(2) .
B7 B8 B12 B9 -139.9(2) .
B3 B8 B12 B10 -0.9(3) .
B2 B8 B12 B10 -63.9(3) .
B9 B8 B12 B10 37.3(2) .
B7 B8 B12 B10 -102.6(2) .
B3 B8 B12 B7 101.7(2) .
B2 B8 B12 B7 38.7(2) .
B9 B8 B12 B7 139.9(2) .
B3 B8 B12 B11 64.7(3) .
B2 B8 B12 B11 1.7(3) .
B9 B8 B12 B11 102.9(2) .
B7 B8 B12 B11 -37.0(2) .
B6 B7 B12 C2 146.4(2) .
B2 B7 B12 C2 -150.7(2) .
B8 B7 B12 C2 -112.2(3) .
B11 B7 B12 C2 108.0(3) .
B6 B7 B12 B9 -64.3(3) .
B2 B7 B12 B9 -1.4(3) .
B8 B7 B12 B9 37.0(2) .
B11 B7 B12 B9 -102.8(2) .
B6 B7 B12 B10 1.5(3) .
B2 B7 B12 B10 64.3(3) .
B8 B7 B12 B10 102.8(2) .
B11 B7 B12 B10 -37.0(2) .
B6 B7 B12 B8 -101.3(2) .
B2 B7 B12 B8 -38.47(19) .
B11 B7 B12 B8 -139.8(2) .
B6 B7 B12 B11 38.5(2) .
B2 B7 B12 B11 101.3(2) .
B8 B7 B12 B11 139.8(2) .
B5 B11 B12 C2 147.7(2) .
B6 B11 B12 C2 -149.2(2) .
B10 B11 B12 C2 109.4(2) .
B7 B11 B12 C2 -110.8(3) .
B5 B11 B12 B9 1.3(3) .
B6 B11 B12 B9 64.4(3) .
B10 B11 B12 B9 -37.03(19) .
B7 B11 B12 B9 102.8(2) .
B5 B11 B12 B10 38.37(19) .
B6 B11 B12 B10 101.4(2) .
B7 B11 B12 B10 139.8(2) .
B5 B11 B12 B8 -64.4(3) .
B6 B11 B12 B8 -1.4(3) .
B10 B11 B12 B8 -102.8(2) .
B7 B11 B12 B8 37.0(2) .
B5 B11 B12 B7 -101.5(2) .
B6 B11 B12 B7 -38.4(2) .
B10 B11 B12 B7 -139.8(2) .
B9 B12 C2 N1 138(5) .
B10 B12 C2 N1 66(5) .
B8 B12 C2 N1 -149(5) .
B7 B12 C2 N1 -76(5) .
B11 B12 C2 N1 -5(5) .
C7 P1 C3 C4 -172.55(18) .
C5 P1 C3 C4 -59.8(2) .
Pt1 P1 C3 C4 62.5(2) .
C7 P1 C5 C6 60.7(2) .
C3 P1 C5 C6 -50.5(2) .
Pt1 P1 C5 C6 -174.02(17) .
C3 P1 C7 C8 175.47(19) .
C5 P1 C7 C8 63.5(2) .
Pt1 P1 C7 C8 -60.1(2) .
B12 C2 N1 Pt1 12(8) .
N1 Pt1 N1 C2 -173(8) 3_666
P1 Pt1 N1 C2 82(3) 3_666
P1 Pt1 N1 C2 -98(3) .
