#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:45:47 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267056 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/97/1559729.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_1559729
loop_
_publ_author_name
'Ríos, Pablo'
'Martín-de la Calle, Rocío'
'Vidossich, Pietro'
'Fernández-de-Córdova, Francisco José'
'Lledós, Agustí'
'Conejero, Salvador'
_publ_section_title
;
 Reversible carbon-boron bond formation at platinum centers through σ-BH
 complexes.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1647
_journal_page_last               1655
_journal_paper_doi               10.1039/d0sc05522k
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C26 H42 B N6 Pt, C32 H12 B F24'
_chemical_formula_sum            'C58 H54 B2 F24 N6 Pt'
_chemical_formula_weight         1507.78
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-09-25 deposited with the CCDC.	2020-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                96.145(3)
_cell_angle_beta                 98.035(3)
_cell_angle_gamma                91.631(3)
_cell_formula_units_Z            2
_cell_length_a                   12.8046(7)
_cell_length_b                   13.6804(7)
_cell_length_c                   18.4265(10)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.37
_cell_volume                     3174.7(3)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0827
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            89536
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         25.801
_diffrn_reflns_theta_min         1.696
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0863 before and 0.0604 after correction.
The Ratio of minimum to maximum transmission is 0.9054.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2CL2, pentane'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.246
_refine_diff_density_min         -1.562
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         24625
_refine_ls_number_restraints     324
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0341P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0888
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19247
_reflns_number_total             24625
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc05522k2.cif
_cod_data_source_block           3
_cod_depositor_comments
;Adding full bibliography for 1559727--1559730.cif.

 Adding full bibliography for 1559727--1559730.cif.
;
_cod_database_code               1559729
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.813
_shelx_estimated_absorpt_t_min   0.742
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C33-F1A \\sim C33-F2A \\sim C33-F3A \\sim C33-F1B \\sim C33-F2B \\sim C33-F3B
 with sigma of 0.02
 F1A-F2A \\sim F1A-F3A \\sim F2A-F3A \\sim F1B-F2B \\sim F1B-F3B \\sim F2B-F3B
 with sigma of 0.02
 C41-F7A \\sim C41-F8A \\sim C41-F9A \\sim C41-F7B \\sim C41-F8B \\sim C41-F9B
 with sigma of 0.02
 F7A-F8A \\sim F7A-F9A \\sim F8A-F9A \\sim F7B-F8B \\sim F7B-F9B \\sim F8B-F9B
 with sigma of 0.02
3. Rigid bond restraints
 C57, F21, F20, F19
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C33, F3B, F2A, F1B, F3A, F2B, F1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C41, F7A, F8A, F9A, F7B, F8B, F9B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C58, F22, F23, F24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C57 \\sim F20 \\sim F19 \\sim F21: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
C33 \\sim F3B \\sim F2A \\sim F1B \\sim F3A \\sim F2B \\sim F1A: within 1.7A
with sigma of 0.005 and sigma for terminal atoms of 0.01 within 1.7A
C41 \\sim F7A \\sim F8A \\sim F9A \\sim F7B \\sim F8B \\sim F9B: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C58 \\sim F22 \\sim F23 \\sim F24: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
Uanis(F21) \\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F19) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.005
Uanis(F3B) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F1B) \\sim Ueq, Uanis(F3A)
\\sim Ueq, Uanis(F2B) \\sim Ueq, Uanis(F1A) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.02
5. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(1)
 Sof(F7B)=Sof(F8B)=Sof(F9B)=1-FVAR(2)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C14(H14), C24(H24)
6.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C18(H18), C19(H19), C28(H28),
 C30(H30), C32(H32), C36(H36), C38(H38), C40(H40), C44(H44), C46(H46), C48(H48),
  C52(H52), C54(H54), C56(H56)
6.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,
 H25B,H25C), C26(H26A,H26B,H26C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 1.03262(2) 0.93006(2) 0.81688(2) 0.01314(3) Uani 1 1 d . . . . .
H1A H 1.146(3) 0.875(2) 0.8424(19) 0.036(9) Uiso 1 1 d . . . . .
F1A F 0.8358(3) 0.4537(3) 0.55084(17) 0.0442(9) Uani 0.665(5) 1 d D U P A 1
F2A F 0.8819(5) 0.3126(3) 0.5759(3) 0.0657(12) Uani 0.665(5) 1 d D U P A 1
F3A F 0.9868(2) 0.4397(4) 0.60492(19) 0.0607(12) Uani 0.665(5) 1 d D U P A 1
F1B F 0.9848(5) 0.3550(7) 0.6115(3) 0.0520(17) Uani 0.335(5) 1 d D U P A 2
F2B F 0.9006(8) 0.4706(5) 0.5663(4) 0.0581(16) Uani 0.335(5) 1 d D U P A 2
F3B F 0.8320(5) 0.3275(6) 0.5570(5) 0.0445(17) Uani 0.335(5) 1 d D U P A 2
F4 F 1.02063(16) 0.41047(14) 0.88601(11) 0.0420(5) Uani 1 1 d . . . . .
F5 F 1.00886(15) 0.56422(13) 0.87908(10) 0.0344(4) Uani 1 1 d . . . . .
F6 F 0.90185(14) 0.48989(16) 0.93538(10) 0.0382(5) Uani 1 1 d . . . . .
F7A F 0.6969(6) 0.1543(5) 0.9166(3) 0.0543(15) Uani 0.581(9) 1 d D U P B 1
F8A F 0.5780(4) 0.1392(4) 0.9843(4) 0.0569(15) Uani 0.581(9) 1 d D U P B 1
F9A F 0.7032(6) 0.2436(4) 1.0172(4) 0.0656(17) Uani 0.581(9) 1 d D U P B 1
F7B F 0.6432(8) 0.1285(5) 0.9131(4) 0.0571(19) Uani 0.419(9) 1 d D U P B 2
F8B F 0.6002(7) 0.1786(7) 1.0171(4) 0.0550(18) Uani 0.419(9) 1 d D U P B 2
F9B F 0.7318(5) 0.2427(6) 0.9837(5) 0.0557(18) Uani 0.419(9) 1 d D U P B 2
F10 F 0.24764(13) 0.39755(13) 0.91544(10) 0.0260(4) Uani 1 1 d . . . . .
F11 F 0.33678(14) 0.53354(12) 0.94646(11) 0.0317(4) Uani 1 1 d . . . . .
F12 F 0.34178(14) 0.42376(15) 1.02266(10) 0.0350(5) Uani 1 1 d . . . . .
F13 F 0.23302(15) 0.31447(14) 0.52968(11) 0.0387(5) Uani 1 1 d . . . . .
F14 F 0.18473(14) 0.25208(18) 0.62158(11) 0.0472(6) Uani 1 1 d . . . . .
F15 F 0.21354(14) 0.15786(14) 0.52611(11) 0.0344(4) Uani 1 1 d . . . . .
F16 F 0.51970(17) -0.02204(14) 0.58738(15) 0.0572(7) Uani 1 1 d . . . . .
F17 F 0.65105(16) 0.06539(15) 0.56751(12) 0.0447(5) Uani 1 1 d . . . . .
F18 F 0.63646(17) 0.03734(13) 0.67732(12) 0.0427(5) Uani 1 1 d . . . . .
F19 F 0.54493(19) 0.6502(2) 0.51882(12) 0.0627(6) Uani 1 1 d . U . . .
F20 F 0.39333(18) 0.58446(17) 0.51217(11) 0.0494(5) Uani 1 1 d . U . . .
F21 F 0.4155(3) 0.73728(18) 0.54260(13) 0.0822(8) Uani 1 1 d . U . . .
F22 F 0.42491(19) 0.81022(18) 0.82616(13) 0.0623(6) Uani 1 1 d . U . . .
F23 F 0.5742(2) 0.85699(14) 0.80283(12) 0.0575(6) Uani 1 1 d . U . . .
F24 F 0.56633(17) 0.75859(13) 0.88346(10) 0.0358(4) Uani 1 1 d . U . . .
N1 N 1.16879(19) 0.78798(17) 0.72645(14) 0.0223(5) Uani 1 1 d . . . . .
H1 H 1.176(3) 0.833(2) 0.6883(18) 0.033(9) Uiso 1 1 d . . . . .
N2 N 1.15434(18) 0.71042(16) 0.82740(13) 0.0187(5) Uani 1 1 d . . . . .
H2 H 1.155(3) 0.698(3) 0.877(2) 0.039(10) Uiso 1 1 d . . . . .
N3 N 1.04883(18) 1.12859(15) 0.78142(13) 0.0174(4) Uani 1 1 d . . . . .
N4 N 1.21131(18) 1.09206(16) 0.80769(13) 0.0183(5) Uani 1 1 d . . . . .
N5 N 0.87091(17) 0.76458(15) 0.76323(12) 0.0159(4) Uani 1 1 d . . . . .
N6 N 0.88990(18) 0.78050(15) 0.88201(12) 0.0159(4) Uani 1 1 d . . . . .
C1 C 1.1875(2) 0.6882(2) 0.70968(16) 0.0213(6) Uani 1 1 d . . . . .
C2 C 1.1794(2) 0.64123(19) 0.77253(16) 0.0188(5) Uani 1 1 d . . . . .
C3 C 1.1930(2) 0.5412(2) 0.77131(17) 0.0224(6) Uani 1 1 d . . . . .
H3 H 1.189288 0.508792 0.814053 0.027 Uiso 1 1 calc R U . . .
C4 C 1.2121(2) 0.4897(2) 0.7063(2) 0.0303(7) Uani 1 1 d . . . . .
H4 H 1.220586 0.420777 0.704279 0.036 Uiso 1 1 calc R U . . .
C5 C 1.2191(3) 0.5364(2) 0.6439(2) 0.0338(8) Uani 1 1 d . . . . .
H5 H 1.232650 0.498996 0.599955 0.041 Uiso 1 1 calc R U . . .
C6 C 1.2067(3) 0.6364(2) 0.64445(18) 0.0311(7) Uani 1 1 d . . . . .
H6 H 1.211207 0.668471 0.601671 0.037 Uiso 1 1 calc R U . . .
C7 C 1.1108(2) 1.05479(18) 0.80203(14) 0.0165(5) Uani 1 1 d . . . . .
C8 C 1.1095(2) 1.21116(19) 0.77425(16) 0.0238(6) Uani 1 1 d . . . . .
H8 H 1.084552 1.272009 0.759987 0.029 Uiso 1 1 calc R U . . .
C9 C 1.2099(2) 1.18873(19) 0.79126(17) 0.0244(6) Uani 1 1 d . . . . .
H9 H 1.269995 1.231409 0.791998 0.029 Uiso 1 1 calc R U . . .
C10 C 0.9343(2) 1.10719(19) 0.75845(15) 0.0187(5) Uani 1 1 d . . . . .
C11 C 0.8718(2) 1.1959(2) 0.78057(17) 0.0255(6) Uani 1 1 d . . . . .
H11A H 0.885766 1.249127 0.751146 0.038 Uiso 1 1 calc R U . . .
H11B H 0.893167 1.218298 0.833013 0.038 Uiso 1 1 calc R U . . .
H11C H 0.796213 1.177371 0.771790 0.038 Uiso 1 1 calc R U . . .
C12 C 0.9167(3) 1.0804(2) 0.67508(16) 0.0275(6) Uani 1 1 d . . . . .
H12A H 0.841259 1.066348 0.658045 0.041 Uiso 1 1 calc R U . . .
H12B H 0.956078 1.022178 0.662389 0.041 Uiso 1 1 calc R U . . .
H12C H 0.941425 1.135632 0.651191 0.041 Uiso 1 1 calc R U . . .
C13 C 0.9076(2) 1.01960(18) 0.79927(15) 0.0168(5) Uani 1 1 d . . . . .
H13A H 0.846750 0.980569 0.770012 0.020 Uiso 1 1 calc R U . . .
H13B H 0.886654 1.044584 0.847333 0.020 Uiso 1 1 calc R U . . .
C14 C 1.3079(2) 1.0382(2) 0.82770(17) 0.0216(6) Uani 1 1 d . . . . .
H14 H 1.291085 0.967022 0.810144 0.026 Uiso 1 1 calc R U . . .
C15 C 1.3386(3) 1.0465(3) 0.90995(18) 0.0351(8) Uani 1 1 d . . . . .
H15A H 1.402926 1.010731 0.921738 0.053 Uiso 1 1 calc R U . . .
H15B H 1.281389 1.018240 0.932386 0.053 Uiso 1 1 calc R U . . .
H15C H 1.351608 1.115981 0.929355 0.053 Uiso 1 1 calc R U . . .
C16 C 1.3967(2) 1.0720(2) 0.78802(19) 0.0316(7) Uani 1 1 d . . . . .
H16A H 1.455423 1.027951 0.794880 0.047 Uiso 1 1 calc R U . . .
H16B H 1.420996 1.139221 0.808363 0.047 Uiso 1 1 calc R U . . .
H16C H 1.370804 1.070597 0.735277 0.047 Uiso 1 1 calc R U . . .
C17 C 0.9265(2) 0.81668(17) 0.82372(14) 0.0140(5) Uani 1 1 d . . . . .
C18 C 0.8132(2) 0.70675(19) 0.85659(16) 0.0203(6) Uani 1 1 d . . . . .
H18 H 0.775459 0.670032 0.886229 0.024 Uiso 1 1 calc R U . . .
C19 C 0.8017(2) 0.6964(2) 0.78310(17) 0.0218(6) Uani 1 1 d . . . . .
H19 H 0.754891 0.650936 0.750670 0.026 Uiso 1 1 calc R U . . .
C20 C 0.9193(2) 0.81841(19) 0.96129(15) 0.0202(5) Uani 1 1 d . . . . .
C21 C 0.8845(3) 0.9237(2) 0.97227(17) 0.0261(6) Uani 1 1 d . . . . .
H21A H 0.924683 0.965434 0.944953 0.039 Uiso 1 1 calc R U . . .
H21B H 0.897492 0.947992 1.024879 0.039 Uiso 1 1 calc R U . . .
H21C H 0.809037 0.925595 0.954060 0.039 Uiso 1 1 calc R U . . .
C22 C 1.0377(2) 0.8109(2) 0.98364(16) 0.0252(6) Uani 1 1 d . . . . .
H22A H 1.056407 0.742061 0.975444 0.038 Uiso 1 1 calc R U . . .
H22B H 1.056757 0.835200 1.035959 0.038 Uiso 1 1 calc R U . . .
H22C H 1.075957 0.850677 0.953901 0.038 Uiso 1 1 calc R U . . .
C23 C 0.8612(3) 0.7564(2) 1.00887(17) 0.0272(7) Uani 1 1 d . . . . .
H23A H 0.784833 0.760953 0.995384 0.041 Uiso 1 1 calc R U . . .
H23B H 0.881488 0.781058 1.061020 0.041 Uiso 1 1 calc R U . . .
H23C H 0.880086 0.687612 1.000639 0.041 Uiso 1 1 calc R U . . .
C24 C 0.8769(2) 0.7798(2) 0.68620(15) 0.0214(6) Uani 1 1 d . . . . .
H24 H 0.932931 0.832085 0.685892 0.026 Uiso 1 1 calc R U . . .
C25 C 0.9077(2) 0.6862(2) 0.64396(16) 0.0258(6) Uani 1 1 d . . . . .
H25A H 0.922946 0.700300 0.595370 0.039 Uiso 1 1 calc R U . . .
H25B H 0.849534 0.636579 0.637842 0.039 Uiso 1 1 calc R U . . .
H25C H 0.970708 0.661265 0.671399 0.039 Uiso 1 1 calc R U . . .
C26 C 0.7718(3) 0.8161(2) 0.65114(18) 0.0323(7) Uani 1 1 d . . . . .
H26A H 0.778933 0.834606 0.602094 0.048 Uiso 1 1 calc R U . . .
H26B H 0.752201 0.873357 0.682201 0.048 Uiso 1 1 calc R U . . .
H26C H 0.716948 0.763456 0.646659 0.048 Uiso 1 1 calc R U . . .
C27 C 0.6979(2) 0.41892(17) 0.74183(14) 0.0131(5) Uani 1 1 d . . . . .
C28 C 0.7413(2) 0.40783(18) 0.67586(14) 0.0153(5) Uani 1 1 d . . . . .
H28 H 0.695958 0.390862 0.630597 0.018 Uiso 1 1 calc R U . . .
C29 C 0.8496(2) 0.42111(18) 0.67505(15) 0.0163(5) Uani 1 1 d . . . . .
C30 C 0.9184(2) 0.44718(18) 0.73961(15) 0.0165(5) Uani 1 1 d . . . . .
H30 H 0.991956 0.457153 0.738797 0.020 Uiso 1 1 calc R U . . .
C31 C 0.8770(2) 0.45832(17) 0.80548(14) 0.0144(5) Uani 1 1 d . . . . .
C32 C 0.7696(2) 0.44415(17) 0.80641(14) 0.0135(5) Uani 1 1 d . . . . .
H32 H 0.743653 0.451790 0.852440 0.016 Uiso 1 1 calc R U . . .
C33 C 0.8908(2) 0.4016(2) 0.60268(17) 0.0278(5) Uani 1 1 d D U . . .
C34 C 0.9505(2) 0.48053(19) 0.87634(16) 0.0198(5) Uani 1 1 d . . . . .
C35 C 0.54016(19) 0.38186(18) 0.81990(14) 0.0133(5) Uani 1 1 d . . . . .
C36 C 0.5959(2) 0.31058(18) 0.85664(14) 0.0162(5) Uani 1 1 d . . . . .
H36 H 0.652985 0.281499 0.835761 0.019 Uiso 1 1 calc R U . . .
C37 C 0.5716(2) 0.28063(19) 0.92193(15) 0.0186(5) Uani 1 1 d . . . . .
C38 C 0.4890(2) 0.3219(2) 0.95460(15) 0.0194(5) Uani 1 1 d . . . . .
H38 H 0.472343 0.302590 0.999787 0.023 Uiso 1 1 calc R U . . .
C39 C 0.4322(2) 0.39179(19) 0.91937(14) 0.0164(5) Uani 1 1 d . . . . .
C40 C 0.4563(2) 0.42049(19) 0.85321(14) 0.0157(5) Uani 1 1 d . . . . .
H40 H 0.414560 0.467761 0.829965 0.019 Uiso 1 1 calc R U . . .
C41 C 0.6365(2) 0.2063(2) 0.95903(17) 0.0303(7) Uani 1 1 d D U . . .
C42 C 0.3406(2) 0.4363(2) 0.95110(15) 0.0223(6) Uani 1 1 d . . . . .
C43 C 0.5161(2) 0.31859(18) 0.68158(14) 0.0143(5) Uani 1 1 d . . . . .
C44 C 0.4113(2) 0.31654(19) 0.64804(14) 0.0154(5) Uani 1 1 d . . . . .
H44 H 0.371629 0.373385 0.655823 0.018 Uiso 1 1 calc R U . . .
C45 C 0.3627(2) 0.23486(19) 0.60376(14) 0.0160(5) Uani 1 1 d . . . . .
C46 C 0.4164(2) 0.15013(19) 0.59102(15) 0.0188(5) Uani 1 1 d . . . . .
H46 H 0.383283 0.094423 0.560347 0.023 Uiso 1 1 calc R U . . .
C47 C 0.5197(2) 0.14886(19) 0.62423(16) 0.0191(5) Uani 1 1 d . . . . .
C48 C 0.5684(2) 0.23132(18) 0.66822(15) 0.0170(5) Uani 1 1 d . . . . .
H48 H 0.639788 0.228249 0.690027 0.020 Uiso 1 1 calc R U . . .
C49 C 0.2495(2) 0.2397(2) 0.57063(16) 0.0248(6) Uani 1 1 d . . . . .
C50 C 0.5806(3) 0.0581(2) 0.6138(2) 0.0303(7) Uani 1 1 d . . . . .
C51 C 0.53128(19) 0.51867(18) 0.72111(14) 0.0137(5) Uani 1 1 d . . . . .
C52 C 0.5057(2) 0.53974(19) 0.64862(15) 0.0176(5) Uani 1 1 d . . . . .
H52 H 0.502742 0.487827 0.609678 0.021 Uiso 1 1 calc R U . . .
C53 C 0.4843(2) 0.6349(2) 0.63136(15) 0.0210(6) Uani 1 1 d . . . . .
C54 C 0.4877(2) 0.7124(2) 0.68630(16) 0.0218(6) Uani 1 1 d . . . . .
H54 H 0.472321 0.776902 0.674657 0.026 Uiso 1 1 calc R U . . .
C55 C 0.5140(2) 0.69367(19) 0.75864(16) 0.0193(5) Uani 1 1 d . . . . .
C56 C 0.5354(2) 0.59886(18) 0.77568(15) 0.0164(5) Uani 1 1 d . . . . .
H56 H 0.553310 0.588210 0.825925 0.020 Uiso 1 1 calc R U . . .
C57 C 0.4596(3) 0.6524(2) 0.55186(18) 0.0328(6) Uani 1 1 d . U . . .
C58 C 0.5179(3) 0.7774(2) 0.8179(2) 0.0397(6) Uani 1 1 d . U . . .
B1 B 1.1448(2) 0.8028(2) 0.79939(18) 0.0178(6) Uani 1 1 d . . . . .
B2 B 0.5696(2) 0.4100(2) 0.74077(16) 0.0129(5) 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 0.0015 0.0009 '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 0.0004 0.0004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0096 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -0.6812 5.7081 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Pt1 H1A 92.2(11) . . ?
C7 Pt1 C13 80.28(10) . . ?
C7 Pt1 C17 168.52(10) . . ?
C7 Pt1 B1 106.92(10) . . ?
C13 Pt1 H1A 169.1(12) . . ?
C13 Pt1 C17 88.53(10) . . ?
C13 Pt1 B1 160.62(12) . . ?
C17 Pt1 H1A 99.2(11) . . ?
C17 Pt1 B1 82.92(10) . . ?
B1 Pt1 H1A 29.9(12) . . ?
C1 N1 H1 118.1(19) . . ?
C1 N1 B1 108.6(2) . . ?
B1 N1 H1 133.2(19) . . ?
C2 N2 H2 124(2) . . ?
C2 N2 B1 108.9(2) . . ?
B1 N2 H2 127(2) . . ?
C7 N3 C8 110.8(2) . . ?
C7 N3 C10 119.0(2) . . ?
C8 N3 C10 129.3(2) . . ?
C7 N4 C9 109.5(2) . . ?
C7 N4 C14 125.5(2) . . ?
C9 N4 C14 125.0(2) . . ?
C17 N5 C19 110.8(2) . . ?
C17 N5 C24 126.1(2) . . ?
C19 N5 C24 123.0(2) . . ?
C17 N6 C18 109.7(2) . . ?
C17 N6 C20 126.4(2) . . ?
C18 N6 C20 123.7(2) . . ?
C2 C1 N1 107.8(2) . . ?
C6 C1 N1 130.6(3) . . ?
C6 C1 C2 121.5(3) . . ?
N2 C2 C1 108.4(2) . . ?
C3 C2 N2 131.3(3) . . ?
C3 C2 C1 120.3(3) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.1(3) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.5(3) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 H6 121.2 . . ?
C5 C6 C1 117.6(3) . . ?
C5 C6 H6 121.2 . . ?
N3 C7 Pt1 115.22(19) . . ?
N3 C7 N4 105.2(2) . . ?
N4 C7 Pt1 139.56(19) . . ?
N3 C8 H8 126.7 . . ?
C9 C8 N3 106.5(2) . . ?
C9 C8 H8 126.7 . . ?
N4 C9 H9 126.0 . . ?
C8 C9 N4 108.0(2) . . ?
C8 C9 H9 126.0 . . ?
N3 C10 C11 110.6(2) . . ?
N3 C10 C12 107.5(2) . . ?
N3 C10 C13 104.9(2) . . ?
C11 C10 C12 111.0(2) . . ?
C11 C10 C13 110.8(2) . . ?
C12 C10 C13 111.8(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Pt1 C13 H13A 109.2 . . ?
Pt1 C13 H13B 109.2 . . ?
C10 C13 Pt1 112.25(17) . . ?
C10 C13 H13A 109.2 . . ?
C10 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
N4 C14 H14 107.4 . . ?
N4 C14 C15 111.0(2) . . ?
N4 C14 C16 110.7(2) . . ?
C15 C14 H14 107.4 . . ?
C15 C14 C16 112.7(3) . . ?
C16 C14 H14 107.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 Pt1 122.48(17) . . ?
N5 C17 N6 104.9(2) . . ?
N6 C17 Pt1 132.5(2) . . ?
N6 C18 H18 126.1 . . ?
C19 C18 N6 107.8(2) . . ?
C19 C18 H18 126.1 . . ?
N5 C19 H19 126.6 . . ?
C18 C19 N5 106.8(3) . . ?
C18 C19 H19 126.6 . . ?
N6 C20 C21 108.3(2) . . ?
N6 C20 C22 109.6(2) . . ?
N6 C20 C23 109.7(2) . . ?
C21 C20 C22 112.3(2) . . ?
C21 C20 C23 108.4(2) . . ?
C22 C20 C23 108.5(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 H24 108.1 . . ?
N5 C24 C25 110.5(2) . . ?
N5 C24 C26 109.6(2) . . ?
C25 C24 H24 108.1 . . ?
C25 C24 C26 112.2(3) . . ?
C26 C24 H24 108.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 116.0(2) . . ?
C28 C27 B2 120.6(2) . . ?
C32 C27 B2 123.3(2) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.6(3) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 C33 118.4(3) . . ?
C30 C29 C28 121.1(2) . . ?
C30 C29 C33 120.4(2) . . ?
C29 C30 H30 120.9 . . ?
C29 C30 C31 118.1(2) . . ?
C31 C30 H30 120.9 . . ?
C30 C31 C32 120.8(3) . . ?
C30 C31 C34 119.1(2) . . ?
C32 C31 C34 120.1(2) . . ?
C27 C32 H32 118.8 . . ?
C31 C32 C27 122.4(2) . . ?
C31 C32 H32 118.8 . . ?
F1A C33 C29 110.0(3) . . ?
F2A C33 F1A 106.3(4) . . ?
F2A C33 F3A 112.4(4) . . ?
F2A C33 C29 114.0(3) . . ?
F3A C33 F1A 100.5(3) . . ?
F3A C33 C29 112.6(3) . . ?
F1B C33 F3B 97.8(4) . . ?
F1B C33 C29 110.8(4) . . ?
F2B C33 F1B 108.7(5) . . ?
F2B C33 F3B 107.4(6) . . ?
F2B C33 C29 118.7(4) . . ?
F3B C33 C29 111.5(4) . . ?
F4 C34 F5 105.1(2) . . ?
F4 C34 C31 111.8(2) . . ?
F5 C34 C31 112.7(2) . . ?
F6 C34 F4 107.1(2) . . ?
F6 C34 F5 106.0(2) . . ?
F6 C34 C31 113.6(2) . . ?
C36 C35 B2 120.4(2) . . ?
C40 C35 C36 115.4(2) . . ?
C40 C35 B2 124.1(2) . . ?
C35 C36 H36 118.5 . . ?
C37 C36 C35 123.0(2) . . ?
C37 C36 H36 118.5 . . ?
C36 C37 C38 120.3(2) . . ?
C36 C37 C41 120.0(2) . . ?
C38 C37 C41 119.7(2) . . ?
C37 C38 H38 121.0 . . ?
C39 C38 C37 118.0(2) . . ?
C39 C38 H38 121.0 . . ?
C38 C39 C40 121.3(2) . . ?
C38 C39 C42 120.1(2) . . ?
C40 C39 C42 118.6(2) . . ?
C35 C40 H40 119.0 . . ?
C39 C40 C35 122.0(2) . . ?
C39 C40 H40 119.0 . . ?
F7A C41 C37 115.3(3) . . ?
F8A C41 F7A 104.9(4) . . ?
F8A C41 C37 112.6(3) . . ?
F9A C41 F7A 104.2(4) . . ?
F9A C41 F8A 104.4(4) . . ?
F9A C41 C37 114.3(4) . . ?
F7B C41 F8B 108.3(5) . . ?
F7B C41 F9B 108.5(5) . . ?
F7B C41 C37 110.5(4) . . ?
F8B C41 C37 113.8(4) . . ?
F9B C41 F8B 104.9(5) . . ?
F9B C41 C37 110.6(4) . . ?
F10 C42 F11 105.3(2) . . ?
F10 C42 F12 106.6(2) . . ?
F10 C42 C39 112.1(2) . . ?
F11 C42 F12 106.8(2) . . ?
F11 C42 C39 112.6(2) . . ?
F12 C42 C39 112.8(2) . . ?
C44 C43 C48 115.0(2) . . ?
C44 C43 B2 122.7(2) . . ?
C48 C43 B2 121.9(2) . . ?
C43 C44 H44 118.7 . . ?
C45 C44 C43 122.7(2) . . ?
C45 C44 H44 118.7 . . ?
C44 C45 C49 118.6(2) . . ?
C46 C45 C44 121.1(2) . . ?
C46 C45 C49 120.3(2) . . ?
C45 C46 H46 121.0 . . ?
C47 C46 C45 117.9(3) . . ?
C47 C46 H46 121.0 . . ?
C46 C47 C48 120.8(2) . . ?
C46 C47 C50 120.0(3) . . ?
C48 C47 C50 119.2(3) . . ?
C43 C48 H48 118.7 . . ?
C47 C48 C43 122.6(3) . . ?
C47 C48 H48 118.7 . . ?
F13 C49 F15 106.0(2) . . ?
F13 C49 C45 112.8(2) . . ?
F14 C49 F13 105.7(2) . . ?
F14 C49 F15 106.4(2) . . ?
F14 C49 C45 112.7(2) . . ?
F15 C49 C45 112.6(2) . . ?
F16 C50 F17 106.1(3) . . ?
F16 C50 F18 106.2(3) . . ?
F16 C50 C47 113.4(3) . . ?
F17 C50 F18 105.4(3) . . ?
F17 C50 C47 113.0(3) . . ?
F18 C50 C47 112.2(3) . . ?
C52 C51 C56 115.9(2) . . ?
C52 C51 B2 121.9(2) . . ?
C56 C51 B2 121.7(2) . . ?
C51 C52 H52 119.0 . . ?
C51 C52 C53 122.1(3) . . ?
C53 C52 H52 119.0 . . ?
C52 C53 C57 119.1(3) . . ?
C54 C53 C52 120.8(3) . . ?
C54 C53 C57 120.1(2) . . ?
C53 C54 H54 120.9 . . ?
C53 C54 C55 118.3(2) . . ?
C55 C54 H54 120.9 . . ?
C54 C55 C56 120.8(2) . . ?
C54 C55 C58 118.3(2) . . ?
C56 C55 C58 120.9(3) . . ?
C51 C56 H56 118.9 . . ?
C55 C56 C51 122.1(2) . . ?
C55 C56 H56 118.9 . . ?
F19 C57 F20 104.9(3) . . ?
F19 C57 F21 107.7(3) . . ?
F19 C57 C53 111.9(3) . . ?
F20 C57 C53 113.1(3) . . ?
F21 C57 F20 105.4(3) . . ?
F21 C57 C53 113.3(3) . . ?
F22 C58 F23 104.6(3) . . ?
F22 C58 F24 108.5(3) . . ?
F22 C58 C55 113.3(3) . . ?
F23 C58 C55 111.8(3) . . ?
F24 C58 F23 103.6(3) . . ?
F24 C58 C55 114.2(3) . . ?
Pt1 B1 H1A 44.9(16) . . ?
N1 B1 Pt1 112.94(19) . . ?
N1 B1 H1A 132.4(16) . . ?
N1 B1 N2 106.2(2) . . ?
N2 B1 Pt1 132.64(19) . . ?
N2 B1 H1A 118.1(16) . . ?
C35 B2 C27 111.2(2) . . ?
C35 B2 C51 113.5(2) . . ?
C43 B2 C27 111.2(2) . . ?
C43 B2 C35 103.82(19) . . ?
C43 B2 C51 114.2(2) . . ?
C51 B2 C27 103.17(19) . . ?
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 H1A 1.69(3) . ?
Pt1 C7 2.017(2) . ?
Pt1 C13 2.054(2) . ?
Pt1 C17 2.059(2) . ?
Pt1 B1 2.314(3) . ?
F1A C33 1.379(4) . ?
F2A C33 1.260(5) . ?
F3A C33 1.315(4) . ?
F1B C33 1.375(6) . ?
F2B C33 1.228(6) . ?
F3B C33 1.379(7) . ?
F4 C34 1.340(3) . ?
F5 C34 1.341(3) . ?
F6 C34 1.324(3) . ?
F7A C41 1.341(5) . ?
F8A C41 1.331(5) . ?
F9A C41 1.320(5) . ?
F7B C41 1.300(7) . ?
F8B C41 1.312(6) . ?
F9B C41 1.305(7) . ?
F10 C42 1.341(3) . ?
F11 C42 1.344(3) . ?
F12 C42 1.346(3) . ?
F13 C49 1.339(3) . ?
F14 C49 1.338(3) . ?
F15 C49 1.344(3) . ?
F16 C50 1.333(4) . ?
F17 C50 1.334(4) . ?
F18 C50 1.346(4) . ?
F19 C57 1.322(4) . ?
F20 C57 1.325(4) . ?
F21 C57 1.323(4) . ?
F22 C58 1.307(4) . ?
F23 C58 1.364(4) . ?
F24 C58 1.333(4) . ?
N1 H1 0.99(3) . ?
N1 C1 1.402(3) . ?
N1 B1 1.415(4) . ?
N2 H2 0.94(4) . ?
N2 C2 1.387(3) . ?
N2 B1 1.417(4) . ?
N3 C7 1.355(3) . ?
N3 C8 1.381(3) . ?
N3 C10 1.480(4) . ?
N4 C7 1.357(3) . ?
N4 C9 1.388(3) . ?
N4 C14 1.480(4) . ?
N5 C17 1.355(3) . ?
N5 C19 1.381(3) . ?
N5 C24 1.468(3) . ?
N6 C17 1.363(3) . ?
N6 C18 1.384(4) . ?
N6 C20 1.489(4) . ?
C1 C2 1.398(4) . ?
C1 C6 1.385(4) . ?
C2 C3 1.383(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(4) . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.333(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.523(4) . ?
C10 C12 1.524(4) . ?
C10 C13 1.536(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14 1.0000 . ?
C14 C15 1.503(4) . ?
C14 C16 1.522(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.333(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.521(4) . ?
C20 C22 1.523(4) . ?
C20 C23 1.532(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.517(4) . ?
C24 C26 1.529(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.402(3) . ?
C27 C32 1.403(4) . ?
C27 B2 1.640(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.395(4) . ?
C29 C30 1.385(4) . ?
C29 C33 1.502(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(4) . ?
C31 C32 1.386(3) . ?
C31 C34 1.496(4) . ?
C32 H32 0.9500 . ?
C35 C36 1.402(3) . ?
C35 C40 1.399(3) . ?
C35 B2 1.638(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(3) . ?
C37 C38 1.392(4) . ?
C37 C41 1.493(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(4) . ?
C39 C40 1.392(3) . ?
C39 C42 1.498(4) . ?
C40 H40 0.9500 . ?
C43 C44 1.395(4) . ?
C43 C48 1.401(3) . ?
C43 B2 1.635(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(4) . ?
C45 C46 1.380(4) . ?
C45 C49 1.498(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.379(4) . ?
C47 C48 1.393(4) . ?
C47 C50 1.494(4) . ?
C48 H48 0.9500 . ?
C51 C52 1.393(4) . ?
C51 C56 1.401(4) . ?
C51 B2 1.640(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.398(3) . ?
C53 C54 1.381(4) . ?
C53 C57 1.501(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.381(4) . ?
C55 C56 1.392(3) . ?
C55 C58 1.490(4) . ?
C56 H56 0.9500 . ?
B1 H1A 1.19(3) . ?
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
N1 C1 C2 N2 1.0(3) . . . . ?
N1 C1 C2 C3 179.1(3) . . . . ?
N1 C1 C6 C5 -177.9(3) . . . . ?
N2 C2 C3 C4 176.3(3) . . . . ?
N3 C8 C9 N4 1.0(3) . . . . ?
N3 C10 C13 Pt1 -30.5(2) . . . . ?
N6 C18 C19 N5 -0.5(3) . . . . ?
C1 N1 B1 Pt1 -150.1(2) . . . . ?
C1 N1 B1 N2 2.6(3) . . . . ?
C1 C2 C3 C4 -1.4(4) . . . . ?
C2 N2 B1 Pt1 142.9(3) . . . . ?
C2 N2 B1 N1 -2.1(3) . . . . ?
C2 C1 C6 C5 -0.8(5) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C4 C5 C6 C1 0.3(5) . . . . ?
C6 C1 C2 N2 -176.7(3) . . . . ?
C6 C1 C2 C3 1.5(4) . . . . ?
C7 N3 C8 C9 -0.6(3) . . . . ?
C7 N3 C10 C11 146.6(2) . . . . ?
C7 N3 C10 C12 -92.0(3) . . . . ?
C7 N3 C10 C13 27.1(3) . . . . ?
C7 N4 C9 C8 -1.0(3) . . . . ?
C7 N4 C14 C15 -87.2(3) . . . . ?
C7 N4 C14 C16 146.8(3) . . . . ?
C8 N3 C7 Pt1 178.71(18) . . . . ?
C8 N3 C7 N4 0.0(3) . . . . ?
C8 N3 C10 C11 -45.3(4) . . . . ?
C8 N3 C10 C12 76.1(3) . . . . ?
C8 N3 C10 C13 -164.8(3) . . . . ?
C9 N4 C7 Pt1 -177.6(2) . . . . ?
C9 N4 C7 N3 0.6(3) . . . . ?
C9 N4 C14 C15 93.3(3) . . . . ?
C9 N4 C14 C16 -32.7(4) . . . . ?
C10 N3 C7 Pt1 -11.2(3) . . . . ?
C10 N3 C7 N4 170.1(2) . . . . ?
C10 N3 C8 C9 -169.4(3) . . . . ?
C11 C10 C13 Pt1 -149.9(2) . . . . ?
C12 C10 C13 Pt1 85.7(3) . . . . ?
C14 N4 C7 Pt1 2.8(5) . . . . ?
C14 N4 C7 N3 -178.9(2) . . . . ?
C14 N4 C9 C8 178.5(3) . . . . ?
C17 N5 C19 C18 0.7(3) . . . . ?
C17 N5 C24 C25 122.2(3) . . . . ?
C17 N5 C24 C26 -113.6(3) . . . . ?
C17 N6 C18 C19 0.1(3) . . . . ?
C17 N6 C20 C21 62.4(3) . . . . ?
C17 N6 C20 C22 -60.5(3) . . . . ?
C17 N6 C20 C23 -179.5(2) . . . . ?
C18 N6 C17 Pt1 176.10(19) . . . . ?
C18 N6 C17 N5 0.3(3) . . . . ?
C18 N6 C20 C21 -112.1(3) . . . . ?
C18 N6 C20 C22 125.1(3) . . . . ?
C18 N6 C20 C23 6.0(3) . . . . ?
C19 N5 C17 Pt1 -176.94(17) . . . . ?
C19 N5 C17 N6 -0.6(3) . . . . ?
C19 N5 C24 C25 -61.3(3) . . . . ?
C19 N5 C24 C26 62.9(3) . . . . ?
C20 N6 C17 Pt1 1.0(4) . . . . ?
C20 N6 C17 N5 -174.8(2) . . . . ?
C20 N6 C18 C19 175.4(2) . . . . ?
C24 N5 C17 Pt1 -0.1(3) . . . . ?
C24 N5 C17 N6 176.3(2) . . . . ?
C24 N5 C19 C18 -176.3(2) . . . . ?
C27 C28 C29 C30 -0.9(4) . . . . ?
C27 C28 C29 C33 176.2(2) . . . . ?
C28 C27 C32 C31 0.6(3) . . . . ?
C28 C27 B2 C35 157.4(2) . . . . ?
C28 C27 B2 C43 42.3(3) . . . . ?
C28 C27 B2 C51 -80.6(3) . . . . ?
C28 C29 C30 C31 1.0(4) . . . . ?
C28 C29 C33 F1A 52.5(4) . . . . ?
C28 C29 C33 F2A -66.7(5) . . . . ?
C28 C29 C33 F3A 163.8(3) . . . . ?
C28 C29 C33 F1B -140.1(5) . . . . ?
C28 C29 C33 F2B 93.1(7) . . . . ?
C28 C29 C33 F3B -32.4(5) . . . . ?
C29 C30 C31 C32 -0.3(4) . . . . ?
C29 C30 C31 C34 176.4(2) . . . . ?
C30 C29 C33 F1A -130.4(3) . . . . ?
C30 C29 C33 F2A 110.4(4) . . . . ?
C30 C29 C33 F3A -19.1(4) . . . . ?
C30 C29 C33 F1B 36.9(5) . . . . ?
C30 C29 C33 F2B -89.8(7) . . . . ?
C30 C29 C33 F3B 144.7(5) . . . . ?
C30 C31 C32 C27 -0.5(4) . . . . ?
C30 C31 C34 F4 -59.0(3) . . . . ?
C30 C31 C34 F5 59.2(3) . . . . ?
C30 C31 C34 F6 179.8(2) . . . . ?
C32 C27 C28 C29 0.1(3) . . . . ?
C32 C27 B2 C35 -27.0(3) . . . . ?
C32 C27 B2 C43 -142.1(2) . . . . ?
C32 C27 B2 C51 95.0(3) . . . . ?
C32 C31 C34 F4 117.7(3) . . . . ?
C32 C31 C34 F5 -124.1(2) . . . . ?
C32 C31 C34 F6 -3.6(3) . . . . ?
C33 C29 C30 C31 -176.0(2) . . . . ?
C34 C31 C32 C27 -177.1(2) . . . . ?
C35 C36 C37 C38 -0.4(4) . . . . ?
C35 C36 C37 C41 -178.3(3) . . . . ?
C36 C35 C40 C39 1.7(4) . . . . ?
C36 C35 B2 C27 -42.4(3) . . . . ?
C36 C35 B2 C43 77.2(3) . . . . ?
C36 C35 B2 C51 -158.2(2) . . . . ?
C36 C37 C38 C39 0.9(4) . . . . ?
C36 C37 C41 F7A -17.1(6) . . . . ?
C36 C37 C41 F8A -137.4(5) . . . . ?
C36 C37 C41 F9A 103.6(5) . . . . ?
C36 C37 C41 F7B -52.8(6) . . . . ?
C36 C37 C41 F8B -174.8(6) . . . . ?
C36 C37 C41 F9B 67.3(6) . . . . ?
C37 C38 C39 C40 -0.1(4) . . . . ?
C37 C38 C39 C42 178.2(3) . . . . ?
C38 C37 C41 F7A 165.1(5) . . . . ?
C38 C37 C41 F8A 44.8(6) . . . . ?
C38 C37 C41 F9A -74.2(6) . . . . ?
C38 C37 C41 F7B 129.4(6) . . . . ?
C38 C37 C41 F8B 7.3(7) . . . . ?
C38 C37 C41 F9B -110.5(6) . . . . ?
C38 C39 C40 C35 -1.3(4) . . . . ?
C38 C39 C42 F10 -102.2(3) . . . . ?
C38 C39 C42 F11 139.2(3) . . . . ?
C38 C39 C42 F12 18.2(4) . . . . ?
C40 C35 C36 C37 -0.9(4) . . . . ?
C40 C35 B2 C27 141.7(2) . . . . ?
C40 C35 B2 C43 -98.7(3) . . . . ?
C40 C35 B2 C51 25.9(4) . . . . ?
C40 C39 C42 F10 76.1(3) . . . . ?
C40 C39 C42 F11 -42.5(4) . . . . ?
C40 C39 C42 F12 -163.5(2) . . . . ?
C41 C37 C38 C39 178.7(3) . . . . ?
C42 C39 C40 C35 -179.6(2) . . . . ?
C43 C44 C45 C46 0.4(4) . . . . ?
C43 C44 C45 C49 179.6(2) . . . . ?
C44 C43 C48 C47 0.5(4) . . . . ?
C44 C43 B2 C27 -153.9(2) . . . . ?
C44 C43 B2 C35 86.5(3) . . . . ?
C44 C43 B2 C51 -37.6(3) . . . . ?
C44 C45 C46 C47 0.6(4) . . . . ?
C44 C45 C49 F13 56.9(3) . . . . ?
C44 C45 C49 F14 -62.7(3) . . . . ?
C44 C45 C49 F15 176.9(2) . . . . ?
C45 C46 C47 C48 -1.0(4) . . . . ?
C45 C46 C47 C50 178.4(2) . . . . ?
C46 C45 C49 F13 -123.9(3) . . . . ?
C46 C45 C49 F14 116.5(3) . . . . ?
C46 C45 C49 F15 -4.0(4) . . . . ?
C46 C47 C48 C43 0.4(4) . . . . ?
C46 C47 C50 F16 -15.7(4) . . . . ?
C46 C47 C50 F17 105.0(3) . . . . ?
C46 C47 C50 F18 -136.1(3) . . . . ?
C48 C43 C44 C45 -1.0(3) . . . . ?
C48 C43 B2 C27 34.4(3) . . . . ?
C48 C43 B2 C35 -85.2(3) . . . . ?
C48 C43 B2 C51 150.7(2) . . . . ?
C48 C47 C50 F16 163.7(3) . . . . ?
C48 C47 C50 F17 -75.5(4) . . . . ?
C48 C47 C50 F18 43.4(4) . . . . ?
C49 C45 C46 C47 -178.5(2) . . . . ?
C50 C47 C48 C43 -179.0(2) . . . . ?
C51 C52 C53 C54 -0.1(4) . . . . ?
C51 C52 C53 C57 178.7(3) . . . . ?
C52 C51 C56 C55 0.7(4) . . . . ?
C52 C51 B2 C27 88.2(3) . . . . ?
C52 C51 B2 C35 -151.4(2) . . . . ?
C52 C51 B2 C43 -32.6(3) . . . . ?
C52 C53 C54 C55 0.8(4) . . . . ?
C52 C53 C57 F19 -74.1(4) . . . . ?
C52 C53 C57 F20 44.1(4) . . . . ?
C52 C53 C57 F21 164.0(3) . . . . ?
C53 C54 C55 C56 -0.7(4) . . . . ?
C53 C54 C55 C58 179.9(3) . . . . ?
C54 C53 C57 F19 104.6(3) . . . . ?
C54 C53 C57 F20 -137.1(3) . . . . ?
C54 C53 C57 F21 -17.3(5) . . . . ?
C54 C55 C56 C51 0.0(4) . . . . ?
C54 C55 C58 F22 69.6(4) . . . . ?
C54 C55 C58 F23 -48.2(4) . . . . ?
C54 C55 C58 F24 -165.5(3) . . . . ?
C56 C51 C52 C53 -0.7(4) . . . . ?
C56 C51 B2 C27 -83.4(3) . . . . ?
C56 C51 B2 C35 37.0(3) . . . . ?
C56 C51 B2 C43 155.7(2) . . . . ?
C56 C55 C58 F22 -109.8(3) . . . . ?
C56 C55 C58 F23 132.4(3) . . . . ?
C56 C55 C58 F24 15.1(5) . . . . ?
C57 C53 C54 C55 -177.9(3) . . . . ?
C58 C55 C56 C51 179.3(3) . . . . ?
B1 N1 C1 C2 -2.2(3) . . . . ?
B1 N1 C1 C6 175.1(3) . . . . ?
B1 N2 C2 C1 0.7(3) . . . . ?
B1 N2 C2 C3 -177.2(3) . . . . ?
B2 C27 C28 C29 176.0(2) . . . . ?
B2 C27 C32 C31 -175.2(2) . . . . ?
B2 C35 C36 C37 -177.1(3) . . . . ?
B2 C35 C40 C39 177.8(2) . . . . ?
B2 C43 C44 C45 -173.2(2) . . . . ?
B2 C43 C48 C47 172.8(2) . . . . ?
B2 C51 C52 C53 -172.8(2) . . . . ?
B2 C51 C56 C55 172.9(2) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 219.5 80.2 '2 CH2Cl2'
