#------------------------------------------------------------------------------
#$Date: 2023-04-28 01:52:05 +0300 (Fri, 28 Apr 2023) $
#$Revision: 282890 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/28/7712886.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_7712886
loop_
_publ_author_name
'Tomat, Elisa'
'Curtis, Clayton J.'
'Astashkin, Andrei V.'
'Conradie, Jeanet'
'Ghosh, Abhik'
_publ_section_title
;
 Multicenter interactions and ligand field effects in platinum(ii)
 tripyrrindione radicals
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00894K
_journal_year                    2023
_chemical_formula_moiety         'C24 H30 N3 O3 Pt, B F4'
_chemical_formula_sum            'C24 H30 B F4 N3 O3 Pt'
_chemical_formula_weight         690.41
_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     iterative
_audit_creation_date             2022-06-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-06-27 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                118.240(9)
_cell_angle_beta                 110.211(10)
_cell_angle_gamma                92.715(10)
_cell_formula_units_Z            4
_cell_length_a                   12.453(4)
_cell_length_b                   15.634(5)
_cell_length_c                   16.230(5)
_cell_measurement_reflns_used    9268
_cell_measurement_temperature    102.25
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.55
_cell_volume                     2525.9(14)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      102.25
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50027
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.512
_diffrn_reflns_theta_min         1.514
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.616
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0902 before and 0.0417 after correction.
The Ratio of minimum to maximum transmission is 0.7617.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'metallic red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_description       plate
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.073
_refine_diff_density_max         1.566
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         10465
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0267P)²+6.2732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8973
_reflns_number_total             10465
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00894k2.cif
_cod_data_source_block           mo_pttd2bf4_0m
_cod_original_cell_volume        2526.0(14)
_cod_database_code               7712886
_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.
;
_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, All O(H,H) groups
2. Restrained distances
 C9B-C8B \\sim C9B-C8BB
 with sigma of 0.02
 C6B-C8B \\sim C6B-C8BB
 with sigma of 0.04
 C6B-C7B \\sim C6B-C7BB
 with sigma of 0.02
 C7B-C8B \\sim C7BB-C8BB
 with sigma of 0.02
 C9B-C7B \\sim C9B-C7BB
 with sigma of 0.04
3. Others
 Fixed Sof: C7B(0.5) C8B(0.5) C8BB(0.5) C7BB(0.5) C20B(0.5) H20A(0.5)
 H20B(0.5) C1(0.5) H1A(0.5) H1B(0.5) C21B(0.5) H21A(0.5) H21B(0.5) H21C(0.5)
 C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C18B(0.5) H18A(0.5) H18B(0.5) C3(0.5)
 H3A(0.5) H3B(0.5) C19B(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C4(0.5) H4A(0.5)
 H4B(0.5) H4C(0.5)
4.a Rotating group:
 O3A(H3AA,H3AB), O3B(H3BA,H3BB)
4.b Secondary CH2 refined with riding coordinates:
 C18A(H18C,H18D), C20A(H20C,H20D), C23A(H23C,H23D), C15A(H15C,H15D), C23B(H23A,
 H23B), C15B(H15A,H15B), C20B(H20A,H20B), C1(H1A,H1B), C18B(H18A,H18B), C3(H3A,
 H3B)
4.c Aromatic/amide H refined with riding coordinates:
 C5A(H5A), C10A(H10A), C5B(H5B), C10B(H10B)
4.d Idealised Me refined as rotating group:
 C17B(H17A,H17B,H17C), C19A(H19D,H19E,H19F), C24A(H24D,H24E,H24F), C17A(H17D,
 H17E,H17F), C22A(H22D,H22E,H22F), C22B(H22A,H22B,H22C), C21A(H21D,H21E,H21F),
 C16B(H16A,H16B,H16C), C16A(H16D,H16E,H16F), C24B(H24A,H24B,H24C), C21B(H21A,
 H21B,H21C), C2(H2A,H2B,H2C), C19B(H19A,H19B,H19C), C4(H4A,H4B,H4C)
;
_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
Pt1A Pt 0.75263(2) 0.36485(2) 0.58260(2) 0.01643(5) Uani 1 1 d . . . . .
Pt1B Pt 0.62707(2) 0.14523(2) 0.55739(2) 0.02034(5) Uani 1 1 d . . . . .
O3A O 0.9236(2) 0.3608(2) 0.6480(2) 0.0239(6) Uani 1 1 d . . . . .
H3AA H 0.960202 0.414761 0.708911 0.036 Uiso 1 1 d R U . . .
H3AB H 0.961460 0.364635 0.613080 0.036 Uiso 1 1 d R U . . .
O3B O 0.8060(2) 0.1639(2) 0.6248(3) 0.0280(7) Uani 1 1 d . . . . .
H3BA H 0.835542 0.216740 0.687069 0.042 Uiso 1 1 d R U . . .
H3BB H 0.840264 0.178541 0.592741 0.042 Uiso 1 1 d R U . . .
N2A N 0.5818(3) 0.3514(2) 0.5172(3) 0.0171(7) Uani 1 1 d . . . . .
F2A F 1.3255(2) 0.3776(2) 0.7339(2) 0.0409(7) Uani 1 1 d . . . . .
O1A O 0.9517(2) 0.4942(2) 0.8302(2) 0.0277(7) Uani 1 1 d . . . . .
O2A O 0.9673(3) 0.3402(2) 0.4966(2) 0.0284(7) Uani 1 1 d . . . . .
O2B O 0.8372(3) 0.1308(2) 0.4671(3) 0.0324(7) Uani 1 1 d . . . . .
O1B O 0.8257(3) 0.2825(2) 0.8059(2) 0.0304(7) Uani 1 1 d . . . . .
N1B N 0.6249(3) 0.2065(2) 0.6957(3) 0.0226(8) Uani 1 1 d . . . . .
N1A N 0.7490(3) 0.4292(2) 0.7204(2) 0.0178(7) Uani 1 1 d . . . . .
N3A N 0.7622(3) 0.3137(2) 0.4472(3) 0.0183(7) Uani 1 1 d . . . . .
N3B N 0.6329(3) 0.0889(3) 0.4210(3) 0.0239(8) Uani 1 1 d . . . . .
C9A C 0.5140(3) 0.3101(3) 0.4144(3) 0.0179(8) Uani 1 1 d . . . . .
C5A C 0.5383(3) 0.4106(3) 0.6681(3) 0.0189(8) Uani 1 1 d . . . . .
H5A H 0.477021 0.416578 0.691119 0.023 Uiso 1 1 calc R U . . .
N2B N 0.4532(3) 0.1155(3) 0.4916(3) 0.0260(8) Uani 1 1 d . . . . .
F1A F 1.1615(3) 0.4340(3) 0.7295(3) 0.0796(13) Uani 1 1 d . . . . .
C4A C 0.6546(3) 0.4431(3) 0.7419(3) 0.0188(8) Uani 1 1 d . . . . .
C10A C 0.5554(3) 0.2771(3) 0.3389(3) 0.0196(8) Uani 1 1 d . . . . .
H10A H 0.498910 0.247583 0.269700 0.024 Uiso 1 1 calc R U . . .
C6A C 0.5057(3) 0.3709(3) 0.5651(3) 0.0180(8) Uani 1 1 d . . . . .
C1B C 0.7242(4) 0.2606(3) 0.7934(3) 0.0251(9) Uani 1 1 d . . . . .
C14A C 0.8683(4) 0.3154(3) 0.4308(3) 0.0216(9) Uani 1 1 d . . . . .
C4B C 0.5295(4) 0.2106(3) 0.7173(3) 0.0239(9) Uani 1 1 d . . . . .
C7A C 0.3852(3) 0.3429(3) 0.4886(3) 0.0203(8) Uani 1 1 d . . . . .
C11A C 0.6736(4) 0.2837(3) 0.3564(3) 0.0198(8) Uani 1 1 d . . . . .
C2A C 0.8067(4) 0.5283(3) 0.9010(3) 0.0234(9) Uani 1 1 d . . . . .
C1A C 0.8502(3) 0.4851(3) 0.8194(3) 0.0203(8) Uani 1 1 d . . . . .
C8A C 0.3895(3) 0.3055(3) 0.3962(3) 0.0188(8) Uani 1 1 d . . . . .
F1B F 0.2537(4) 0.0281(3) 0.1055(3) 0.0876(14) Uani 1 1 d . . . . .
C3A C 0.6890(4) 0.5022(3) 0.8545(3) 0.0230(9) Uani 1 1 d . . . . .
C14B C 0.7376(4) 0.0906(3) 0.4015(4) 0.0268(10) Uani 1 1 d . . . . .
C3B C 0.5647(4) 0.2622(3) 0.8302(4) 0.0278(10) Uani 1 1 d . . . . .
C18A C 0.2800(3) 0.3586(3) 0.5137(3) 0.0223(9) Uani 1 1 d . . . . .
H18C H 0.285104 0.339337 0.564650 0.027 Uiso 1 1 calc R U . . .
H18D H 0.207086 0.314370 0.450572 0.027 Uiso 1 1 calc R U . . .
C13A C 0.8360(4) 0.2819(3) 0.3216(3) 0.0236(9) Uani 1 1 d . . . . .
C5B C 0.4136(4) 0.1750(4) 0.6446(4) 0.0331(11) Uani 1 1 d . . . . .
H5B H 0.352877 0.180788 0.668273 0.040 Uiso 1 1 calc R U . . .
F4A F 1.3310(4) 0.5418(3) 0.8165(4) 0.0979(15) Uani 1 1 d . . . . .
C20A C 0.2924(4) 0.2704(3) 0.2935(3) 0.0233(9) Uani 1 1 d . . . . .
H20C H 0.215542 0.254079 0.294945 0.028 Uiso 1 1 calc R U . . .
H20D H 0.301753 0.208115 0.241111 0.028 Uiso 1 1 calc R U . . .
C12A C 0.7186(4) 0.2616(3) 0.2763(3) 0.0238(9) Uani 1 1 d . . . . .
C12B C 0.5844(5) 0.0141(3) 0.2452(4) 0.0330(11) Uani 1 1 d . . . . .
F3A F 1.2891(5) 0.4470(4) 0.8722(3) 0.115(2) Uani 1 1 d . . . . .
C10B C 0.4241(4) 0.0376(4) 0.3123(4) 0.0374(12) Uani 1 1 d . . . . .
H10B H 0.366468 0.006117 0.243216 0.045 Uiso 1 1 calc R U . . .
C13B C 0.7018(4) 0.0394(3) 0.2897(4) 0.0311(10) Uani 1 1 d . . . . .
C11B C 0.5415(4) 0.0474(3) 0.3284(4) 0.0283(10) Uani 1 1 d . . . . .
C2B C 0.6830(4) 0.2906(3) 0.8759(4) 0.0299(10) Uani 1 1 d . . . . .
C9B C 0.3843(4) 0.0696(4) 0.3880(4) 0.0395(12) Uani 1 1 d D . . . .
C23A C 0.9270(4) 0.2793(3) 0.2815(4) 0.0287(10) Uani 1 1 d . . . . .
H23C H 0.890073 0.234894 0.205544 0.034 Uiso 1 1 calc R U . . .
H23D H 0.989016 0.251048 0.309682 0.034 Uiso 1 1 calc R U . . .
C17B C 0.4787(4) 0.2789(4) 0.8779(4) 0.0349(11) Uani 1 1 d . . . . .
H17A H 0.428368 0.318327 0.858188 0.052 Uiso 1 1 calc R U . . .
H17B H 0.521879 0.315293 0.952964 0.052 Uiso 1 1 calc R U . . .
H17C H 0.429367 0.213941 0.853790 0.052 Uiso 1 1 calc R U . . .
C15A C 0.8881(4) 0.5949(4) 1.0121(3) 0.0344(11) Uani 1 1 d . . . . .
H15C H 0.967949 0.582974 1.023337 0.041 Uiso 1 1 calc R U . . .
H15D H 0.859286 0.578177 1.053700 0.041 Uiso 1 1 calc R U . . .
C6B C 0.3800(4) 0.1321(4) 0.5407(4) 0.0368(12) Uani 1 1 d D . . . .
C19A C 0.2719(4) 0.4674(3) 0.5570(4) 0.0286(10) Uani 1 1 d . . . . .
H19D H 0.264246 0.486214 0.506001 0.043 Uiso 1 1 calc R U . . .
H19E H 0.343560 0.511494 0.619945 0.043 Uiso 1 1 calc R U . . .
H19F H 0.202556 0.474362 0.572994 0.043 Uiso 1 1 calc R U . . .
C24A C 0.9832(4) 0.3839(4) 0.3108(4) 0.0367(12) Uani 1 1 d . . . . .
H24D H 1.042588 0.379913 0.283046 0.055 Uiso 1 1 calc R U . . .
H24E H 1.021285 0.427450 0.385922 0.055 Uiso 1 1 calc R U . . .
H24F H 0.922028 0.411544 0.282187 0.055 Uiso 1 1 calc R U . . .
C17A C 0.6022(4) 0.5291(4) 0.9005(4) 0.0310(10) Uani 1 1 d . . . . .
H17D H 0.566125 0.577629 0.885992 0.046 Uiso 1 1 calc R U . . .
H17E H 0.642743 0.558901 0.975090 0.046 Uiso 1 1 calc R U . . .
H17F H 0.540573 0.468587 0.870618 0.046 Uiso 1 1 calc R U . . .
C22A C 0.6396(4) 0.2277(4) 0.1679(3) 0.0334(11) Uani 1 1 d . . . . .
H22D H 0.572496 0.172692 0.141810 0.050 Uiso 1 1 calc R U . . .
H22E H 0.683939 0.204389 0.125290 0.050 Uiso 1 1 calc R U . . .
H22F H 0.610255 0.283841 0.165144 0.050 Uiso 1 1 calc R U . . .
C22B C 0.5031(5) -0.0367(4) 0.1338(4) 0.0437(13) Uani 1 1 d . . . . .
H22A H 0.462138 0.010640 0.120875 0.066 Uiso 1 1 calc R U . . .
H22B H 0.444877 -0.094530 0.114924 0.066 Uiso 1 1 calc R U . . .
H22C H 0.548992 -0.059442 0.092526 0.066 Uiso 1 1 calc R U . . .
C21A C 0.2906(4) 0.3486(4) 0.2617(4) 0.0377(12) Uani 1 1 d . . . . .
H21D H 0.224147 0.322536 0.194725 0.057 Uiso 1 1 calc R U . . .
H21E H 0.364980 0.362702 0.256779 0.057 Uiso 1 1 calc R U . . .
H21F H 0.281683 0.410617 0.313354 0.057 Uiso 1 1 calc R U . . .
C23B C 0.7911(5) 0.0244(4) 0.2458(4) 0.0429(13) Uani 1 1 d . . . . .
H23A H 0.863951 0.079502 0.295771 0.051 Uiso 1 1 calc R U . . .
H23B H 0.759867 0.027236 0.182374 0.051 Uiso 1 1 calc R U . . .
F2B F 0.1593(4) 0.0790(5) -0.0029(4) 0.125(2) Uani 1 1 d . . . . .
F4B F 0.3499(4) 0.1166(5) 0.0669(5) 0.134(2) Uani 1 1 d . . . . .
C15B C 0.7676(4) 0.3419(4) 0.9860(4) 0.0483(15) Uani 1 1 d . . . . .
H15A H 0.725479 0.374754 1.029708 0.058 Uiso 1 1 calc R U . . .
H15B H 0.830518 0.394870 1.000598 0.058 Uiso 1 1 calc R U . . .
F3B F 0.2488(8) -0.0441(4) -0.0487(4) 0.175(3) Uani 1 1 d . . . . .
C16B C 0.8234(6) 0.2705(5) 1.0135(5) 0.0654(19) Uani 1 1 d . . . . .
H16A H 0.864951 0.237582 0.970288 0.098 Uiso 1 1 calc R U . . .
H16B H 0.761747 0.219668 1.002189 0.098 Uiso 1 1 calc R U . . .
H16C H 0.879775 0.307709 1.086122 0.098 Uiso 1 1 calc R U . . .
C16A C 0.8960(6) 0.7041(4) 1.0471(5) 0.075(2) Uani 1 1 d . . . . .
H16D H 0.926780 0.721297 1.007314 0.112 Uiso 1 1 calc R U . . .
H16E H 0.949260 0.745923 1.120393 0.112 Uiso 1 1 calc R U . . .
H16F H 0.817138 0.716128 1.036291 0.112 Uiso 1 1 calc R U . . .
C7B C 0.2573(8) 0.0724(7) 0.4591(8) 0.024(2) Uani 0.5 1 d D . P A 1
C8B C 0.2600(8) 0.0340(8) 0.3663(8) 0.026(2) Uani 0.5 1 d D . P A 1
B1B B 0.2523(8) 0.0473(7) 0.0277(6) 0.068(2) Uani 1 1 d . . . . .
C24B C 0.8210(6) -0.0746(4) 0.2207(7) 0.076(2) Uani 1 1 d . . . . .
H24A H 0.752569 -0.129388 0.162588 0.114 Uiso 1 1 calc R U . . .
H24B H 0.841482 -0.081581 0.280765 0.114 Uiso 1 1 calc R U . . .
H24C H 0.888426 -0.077228 0.202296 0.114 Uiso 1 1 calc R U . . .
B1A B 1.2709(6) 0.4436(6) 0.7854(5) 0.0485(17) Uani 1 1 d . . . . .
C8BB C 0.2598(8) 0.0819(9) 0.3761(8) 0.030(2) Uani 0.5 1 d D . P A 2
C7BB C 0.2569(8) 0.1196(9) 0.4686(7) 0.027(2) Uani 0.5 1 d D . P A 2
C20B C 0.1602(9) -0.0211(9) 0.2627(9) 0.033(3) Uani 0.5 1 d . . P A 1
H20A H 0.104415 -0.069841 0.261031 0.039 Uiso 0.5 1 calc R U P A 1
H20B H 0.191563 -0.059990 0.211621 0.039 Uiso 0.5 1 calc R U P A 1
C1 C 0.1573(10) 0.0460(8) 0.2733(8) 0.031(2) Uani 0.5 1 d . . P A 2
H1A H 0.088605 0.070124 0.284408 0.038 Uiso 0.5 1 calc R U P A 2
H1B H 0.180440 0.073129 0.236047 0.038 Uiso 0.5 1 calc R U P A 2
C21B C 0.0917(10) 0.0428(8) 0.2295(9) 0.042(3) Uani 0.5 1 d . . P A 1
H21A H 0.022684 -0.000745 0.163997 0.063 Uiso 0.5 1 calc R U P A 1
H21B H 0.142703 0.084717 0.220929 0.063 Uiso 0.5 1 calc R U P A 1
H21C H 0.065247 0.085864 0.282058 0.063 Uiso 0.5 1 calc R U P A 1
C2 C 0.1246(10) -0.0670(9) 0.2109(9) 0.034(2) Uani 0.5 1 d . . P A 2
H2A H 0.058932 -0.090852 0.144016 0.051 Uiso 0.5 1 calc R U P A 2
H2B H 0.100614 -0.093311 0.247673 0.051 Uiso 0.5 1 calc R U P A 2
H2C H 0.193059 -0.090325 0.200248 0.051 Uiso 0.5 1 calc R U P A 2
C18B C 0.1554(7) 0.0691(7) 0.4831(7) 0.0211(18) Uani 0.5 1 d . . P A 1
H18A H 0.172472 0.045550 0.532028 0.025 Uiso 0.5 1 calc R U P A 1
H18B H 0.087220 0.017952 0.419002 0.025 Uiso 0.5 1 calc R U P A 1
C3 C 0.1511(9) 0.1410(8) 0.4989(9) 0.031(2) Uani 0.5 1 d . . P A 2
H3A H 0.176888 0.206671 0.563925 0.037 Uiso 0.5 1 calc R U P A 2
H3B H 0.086583 0.143997 0.444574 0.037 Uiso 0.5 1 calc R U P A 2
C19B C 0.1167(9) 0.1683(8) 0.5295(9) 0.033(3) Uani 0.5 1 d . . P A 1
H19A H 0.088085 0.187882 0.478151 0.050 Uiso 0.5 1 calc R U P A 1
H19B H 0.184381 0.221484 0.590478 0.050 Uiso 0.5 1 calc R U P A 1
H19C H 0.053164 0.158040 0.548959 0.050 Uiso 0.5 1 calc R U P A 1
C4 C 0.1076(11) 0.0614(9) 0.5122(11) 0.052(3) Uani 0.5 1 d . . P A 2
H4A H 0.084714 -0.003827 0.448544 0.078 Uiso 0.5 1 calc R U P A 2
H4B H 0.038831 0.073699 0.528231 0.078 Uiso 0.5 1 calc R U P A 2
H4C H 0.170315 0.061128 0.568795 0.078 Uiso 0.5 1 calc R U P A 2
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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
N2A Pt1A O3A 172.50(12) . . ?
N2A Pt1A N1A 90.47(13) . . ?
N2A Pt1A N3A 90.35(13) . . ?
N1A Pt1A O3A 89.38(12) . . ?
N1A Pt1A N3A 174.38(13) . . ?
N3A Pt1A O3A 90.52(13) . . ?
N1B Pt1B O3B 89.28(14) . . ?
N3B Pt1B O3B 89.83(14) . . ?
N3B Pt1B N1B 177.88(13) . . ?
N2B Pt1B O3B 174.84(13) . . ?
N2B Pt1B N1B 90.53(15) . . ?
N2B Pt1B N3B 90.53(15) . . ?
Pt1A O3A H3AA 109.5 . . ?
Pt1A O3A H3AB 109.4 . . ?
H3AA O3A H3AB 104.4 . . ?
Pt1B O3B H3BA 109.3 . . ?
Pt1B O3B H3BB 109.9 . . ?
H3BA O3B H3BB 104.3 . . ?
C9A N2A Pt1A 126.5(3) . . ?
C9A N2A C6A 107.0(3) . . ?
C6A N2A Pt1A 126.1(3) . . ?
C1B N1B Pt1B 127.2(3) . . ?
C4B N1B Pt1B 127.5(3) . . ?
C4B N1B C1B 105.2(4) . . ?
C4A N1A Pt1A 127.7(3) . . ?
C4A N1A C1A 105.1(3) . . ?
C1A N1A Pt1A 126.6(3) . . ?
C14A N3A Pt1A 126.5(3) . . ?
C11A N3A Pt1A 127.3(3) . . ?
C11A N3A C14A 105.6(3) . . ?
C14B N3B Pt1B 127.0(3) . . ?
C11B N3B Pt1B 127.7(3) . . ?
C11B N3B C14B 105.2(4) . . ?
N2A C9A C10A 125.6(4) . . ?
N2A C9A C8A 109.5(3) . . ?
C10A C9A C8A 124.8(4) . . ?
C4A C5A H5A 117.5 . . ?
C6A C5A H5A 117.5 . . ?
C6A C5A C4A 125.0(4) . . ?
C9B N2B Pt1B 125.9(3) . . ?
C6B N2B Pt1B 125.9(3) . . ?
C6B N2B C9B 108.1(4) . . ?
N1A C4A C5A 124.5(4) . . ?
N1A C4A C3A 111.7(3) . . ?
C5A C4A C3A 123.8(4) . . ?
C9A C10A H10A 117.6 . . ?
C9A C10A C11A 124.8(4) . . ?
C11A C10A H10A 117.6 . . ?
N2A C6A C7A 109.3(3) . . ?
C5A C6A N2A 125.5(4) . . ?
C5A C6A C7A 125.3(4) . . ?
O1B C1B N1B 124.7(4) . . ?
O1B C1B C2B 125.8(4) . . ?
N1B C1B C2B 109.4(4) . . ?
O2A C14A N3A 124.8(4) . . ?
O2A C14A C13A 126.3(4) . . ?
N3A C14A C13A 108.9(3) . . ?
N1B C4B C3B 111.3(4) . . ?
N1B C4B C5B 124.6(4) . . ?
C5B C4B C3B 124.1(4) . . ?
C6A C7A C18A 124.1(4) . . ?
C8A C7A C6A 107.4(3) . . ?
C8A C7A C18A 128.5(4) . . ?
N3A C11A C10A 124.9(4) . . ?
N3A C11A C12A 111.0(3) . . ?
C10A C11A C12A 124.0(4) . . ?
C1A C2A C15A 122.4(4) . . ?
C3A C2A C1A 107.2(4) . . ?
C3A C2A C15A 130.2(4) . . ?
O1A C1A N1A 124.1(4) . . ?
O1A C1A C2A 127.4(4) . . ?
N1A C1A C2A 108.5(3) . . ?
C9A C8A C20A 123.7(4) . . ?
C7A C8A C9A 106.8(3) . . ?
C7A C8A C20A 129.5(4) . . ?
C2A C3A C4A 107.4(4) . . ?
C2A C3A C17A 129.2(4) . . ?
C17A C3A C4A 123.3(4) . . ?
O2B C14B N3B 124.8(4) . . ?
O2B C14B C13B 126.1(4) . . ?
N3B C14B C13B 109.0(4) . . ?
C4B C3B C17B 123.8(4) . . ?
C2B C3B C4B 107.2(4) . . ?
C2B C3B C17B 129.0(4) . . ?
C7A C18A H18C 109.1 . . ?
C7A C18A H18D 109.1 . . ?
C7A C18A C19A 112.3(3) . . ?
H18C C18A H18D 107.9 . . ?
C19A C18A H18C 109.1 . . ?
C19A C18A H18D 109.1 . . ?
C14A C13A C23A 121.8(4) . . ?
C12A C13A C14A 106.8(4) . . ?
C12A C13A C23A 131.4(4) . . ?
C4B C5B H5B 117.6 . . ?
C6B C5B C4B 124.7(4) . . ?
C6B C5B H5B 117.6 . . ?
C8A C20A H20C 109.0 . . ?
C8A C20A H20D 109.0 . . ?
C8A C20A C21A 112.8(3) . . ?
H20C C20A H20D 107.8 . . ?
C21A C20A H20C 109.0 . . ?
C21A C20A H20D 109.0 . . ?
C13A C12A C11A 107.6(4) . . ?
C13A C12A C22A 129.5(4) . . ?
C22A C12A C11A 122.8(4) . . ?
C13B C12B C11B 107.7(4) . . ?
C13B C12B C22B 129.2(5) . . ?
C22B C12B C11B 123.1(4) . . ?
C11B C10B H10B 117.5 . . ?
C9B C10B H10B 117.5 . . ?
C9B C10B C11B 125.1(5) . . ?
C14B C13B C23B 121.4(4) . . ?
C12B C13B C14B 107.1(4) . . ?
C12B C13B C23B 131.5(5) . . ?
N3B C11B C12B 110.7(4) . . ?
N3B C11B C10B 124.6(4) . . ?
C10B C11B C12B 124.7(4) . . ?
C1B C2B C15B 121.5(4) . . ?
C3B C2B C1B 106.8(4) . . ?
C3B C2B C15B 131.7(5) . . ?
N2B C9B C8B 109.6(5) . . ?
N2B C9B C8BB 106.7(5) . . ?
C10B C9B N2B 126.1(4) . . ?
C10B C9B C8B 122.4(6) . . ?
C10B C9B C8BB 126.0(6) . . ?
C13A C23A H23C 109.4 . . ?
C13A C23A H23D 109.4 . . ?
C13A C23A C24A 111.2(4) . . ?
H23C C23A H23D 108.0 . . ?
C24A C23A H23C 109.4 . . ?
C24A C23A H23D 109.4 . . ?
C3B C17B H17A 109.5 . . ?
C3B C17B H17B 109.5 . . ?
C3B C17B H17C 109.5 . . ?
H17A C17B H17B 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C2A C15A H15C 109.4 . . ?
C2A C15A H15D 109.4 . . ?
C2A C15A C16A 111.3(4) . . ?
H15C C15A H15D 108.0 . . ?
C16A C15A H15C 109.4 . . ?
C16A C15A H15D 109.4 . . ?
N2B C6B C5B 126.6(4) . . ?
N2B C6B C7B 106.8(5) . . ?
N2B C6B C7BB 109.7(5) . . ?
C5B C6B C7B 125.1(5) . . ?
C5B C6B C7BB 122.2(5) . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C3A C17A H17D 109.5 . . ?
C3A C17A H17E 109.5 . . ?
C3A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C12A C22A H22D 109.5 . . ?
C12A C22A H22E 109.5 . . ?
C12A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C12B C22B H22A 109.5 . . ?
C12B C22B H22B 109.5 . . ?
C12B C22B H22C 109.5 . . ?
H22A C22B H22B 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C13B C23B H23A 109.2 . . ?
C13B C23B H23B 109.2 . . ?
C13B C23B C24B 111.9(5) . . ?
H23A C23B H23B 107.9 . . ?
C24B C23B H23A 109.2 . . ?
C24B C23B H23B 109.2 . . ?
C2B C15B H15A 109.1 . . ?
C2B C15B H15B 109.2 . . ?
C2B C15B C16B 112.3(5) . . ?
H15A C15B H15B 107.9 . . ?
C16B C15B H15A 109.1 . . ?
C16B C15B H15B 109.1 . . ?
C15B C16B H16A 109.5 . . ?
C15B C16B H16B 109.5 . . ?
C15B C16B H16C 109.5 . . ?
H16A C16B H16B 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C8B C7B C6B 108.5(7) . . ?
C8B C7B C18B 128.7(8) . . ?
C18B C7B C6B 122.5(8) . . ?
C9B C8B C20B 125.3(9) . . ?
C7B C8B C9B 105.4(7) . . ?
C7B C8B C20B 128.9(9) . . ?
F2B B1B F1B 111.0(6) . . ?
F2B B1B F4B 109.8(8) . . ?
F2B B1B F3B 111.9(7) . . ?
F4B B1B F1B 107.8(6) . . ?
F4B B1B F3B 113.2(7) . . ?
F3B B1B F1B 102.8(7) . . ?
C23B C24B H24A 109.5 . . ?
C23B C24B H24B 109.5 . . ?
C23B C24B H24C 109.5 . . ?
H24A C24B H24B 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
F2A B1A F4A 106.5(5) . . ?
F1A B1A F2A 115.2(5) . . ?
F1A B1A F4A 103.5(5) . . ?
F1A B1A F3A 115.2(6) . . ?
F3A B1A F2A 110.3(5) . . ?
F3A B1A F4A 105.1(6) . . ?
C7BB C8BB C9B 108.3(8) . . ?
C7BB C8BB C1 127.8(9) . . ?
C1 C8BB C9B 123.6(8) . . ?
C6B C7BB C3 125.0(8) . . ?
C8BB C7BB C6B 105.1(7) . . ?
C8BB C7BB C3 129.8(9) . . ?
C8B C20B H20A 108.3 . . ?
C8B C20B H20B 108.3 . . ?
C8B C20B C21B 115.8(10) . . ?
H20A C20B H20B 107.4 . . ?
C21B C20B H20A 108.3 . . ?
C21B C20B H20B 108.3 . . ?
C8BB C1 H1A 109.9 . . ?
C8BB C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 C8BB 108.9(10) . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
C20B C21B H21A 109.5 . . ?
C20B C21B H21B 109.5 . . ?
C20B C21B H21C 109.5 . . ?
H21A C21B H21B 109.5 . . ?
H21A C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7B C18B H18A 107.9 . . ?
C7B C18B H18B 107.9 . . ?
C7B C18B C19B 117.4(8) . . ?
H18A C18B H18B 107.2 . . ?
C19B C18B H18A 107.9 . . ?
C19B C18B H18B 107.9 . . ?
C7BB C3 H3A 109.7 . . ?
C7BB C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 C7BB 110.0(10) . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
C18B C19B H19A 109.5 . . ?
C18B C19B H19B 109.5 . . ?
C18B C19B H19C 109.5 . . ?
H19A C19B H19B 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
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
Pt1A O3A 2.044(3) . ?
Pt1A N2A 1.971(3) . ?
Pt1A N1A 1.990(3) . ?
Pt1A N3A 2.002(3) . ?
Pt1B O3B 2.049(3) . ?
Pt1B N1B 1.992(4) . ?
Pt1B N3B 1.988(4) . ?
Pt1B N2B 1.971(4) . ?
O3A H3AA 0.8720 . ?
O3A H3AB 0.8715 . ?
O3B H3BA 0.8736 . ?
O3B H3BB 0.8737 . ?
N2A C9A 1.367(5) . ?
N2A C6A 1.380(5) . ?
F2A B1A 1.367(6) . ?
O1A C1A 1.206(5) . ?
O2A C14A 1.210(5) . ?
O2B C14B 1.203(6) . ?
O1B C1B 1.213(5) . ?
N1B C1B 1.428(5) . ?
N1B C4B 1.346(5) . ?
N1A C4A 1.336(5) . ?
N1A C1A 1.450(5) . ?
N3A C14A 1.437(5) . ?
N3A C11A 1.335(5) . ?
N3B C14B 1.446(6) . ?
N3B C11B 1.342(6) . ?
C9A C10A 1.378(6) . ?
C9A C8A 1.467(5) . ?
C5A H5A 0.9500 . ?
C5A C4A 1.395(6) . ?
C5A C6A 1.367(6) . ?
N2B C9B 1.372(6) . ?
N2B C6B 1.364(6) . ?
F1A B1A 1.304(7) . ?
C4A C3A 1.484(6) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.387(6) . ?
C6A C7A 1.456(5) . ?
C1B C2B 1.477(6) . ?
C14A C13A 1.479(6) . ?
C4B C3B 1.487(6) . ?
C4B C5B 1.382(6) . ?
C7A C8A 1.350(6) . ?
C7A C18A 1.498(5) . ?
C11A C12A 1.490(6) . ?
C2A C1A 1.479(6) . ?
C2A C3A 1.332(6) . ?
C2A C15A 1.491(6) . ?
C8A C20A 1.491(6) . ?
F1B B1B 1.425(9) . ?
C3A C17A 1.484(6) . ?
C14B C13B 1.471(6) . ?
C3B C2B 1.337(6) . ?
C3B C17B 1.491(6) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C18A C19A 1.527(6) . ?
C13A C12A 1.331(6) . ?
C13A C23A 1.482(6) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.373(7) . ?
F4A B1A 1.438(9) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20A C21A 1.534(6) . ?
C12A C22A 1.489(6) . ?
C12B C13B 1.327(7) . ?
C12B C11B 1.497(6) . ?
C12B C22B 1.491(7) . ?
F3A B1A 1.322(7) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.381(7) . ?
C10B C9B 1.368(7) . ?
C13B C23B 1.488(6) . ?
C2B C15B 1.486(7) . ?
C9B C8B 1.478(10) . ?
C9B C8BB 1.527(10) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24A 1.522(7) . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.509(8) . ?
C6B C7B 1.502(10) . ?
C6B C7BB 1.508(10) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C22B H22A 0.9800 . ?
C22B H22B 0.9800 . ?
C22B H22C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C23B H23A 0.9900 . ?
C23B H23B 0.9900 . ?
C23B C24B 1.504(7) . ?
F2B B1B 1.313(9) . ?
F4B B1B 1.321(10) . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C15B C16B 1.503(9) . ?
F3B B1B 1.364(9) . ?
C16B H16A 0.9800 . ?
C16B H16B 0.9800 . ?
C16B H16C 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C7B C8B 1.346(12) . ?
C7B C18B 1.456(13) . ?
C8B C20B 1.482(14) . ?
C24B H24A 0.9800 . ?
C24B H24B 0.9800 . ?
C24B H24C 0.9800 . ?
C8BB C7BB 1.342(12) . ?
C8BB C1 1.517(15) . ?
C7BB C3 1.556(14) . ?
C20B H20A 0.9900 . ?
C20B H20B 0.9900 . ?
C20B C21B 1.513(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.505(14) . ?
C21B H21A 0.9800 . ?
C21B H21B 0.9800 . ?
C21B H21C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C18B H18A 0.9900 . ?
C18B H18B 0.9900 . ?
C18B C19B 1.556(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.470(15) . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1A N2A C9A C10A -5.1(6) . . . . ?
Pt1A N2A C9A C8A 174.5(2) . . . . ?
Pt1A N2A C6A C5A 5.7(5) . . . . ?
Pt1A N2A C6A C7A -174.6(2) . . . . ?
Pt1A N1A C4A C5A 2.3(6) . . . . ?
Pt1A N1A C4A C3A -174.8(3) . . . . ?
Pt1A N1A C1A O1A -4.9(6) . . . . ?
Pt1A N1A C1A C2A 174.3(3) . . . . ?
Pt1A N3A C14A O2A 7.0(6) . . . . ?
Pt1A N3A C14A C13A -173.2(3) . . . . ?
Pt1A N3A C11A C10A -4.1(6) . . . . ?
Pt1A N3A C11A C12A 173.7(3) . . . . ?
Pt1B N1B C1B O1B 4.9(6) . . . . ?
Pt1B N1B C1B C2B -178.5(3) . . . . ?
Pt1B N1B C4B C3B 179.7(3) . . . . ?
Pt1B N1B C4B C5B -2.7(6) . . . . ?
Pt1B N3B C14B O2B -3.1(6) . . . . ?
Pt1B N3B C14B C13B 179.2(3) . . . . ?
Pt1B N3B C11B C12B -179.8(3) . . . . ?
Pt1B N3B C11B C10B 0.7(6) . . . . ?
Pt1B N2B C9B C10B -0.9(8) . . . . ?
Pt1B N2B C9B C8B 163.5(5) . . . . ?
Pt1B N2B C9B C8BB -168.9(5) . . . . ?
Pt1B N2B C6B C5B 2.2(8) . . . . ?
Pt1B N2B C6B C7B -164.2(5) . . . . ?
Pt1B N2B C6B C7BB 168.5(5) . . . . ?
N2A C9A C10A C11A -2.1(6) . . . . ?
N2A C9A C8A C7A -1.0(4) . . . . ?
N2A C9A C8A C20A 176.1(3) . . . . ?
N2A C6A C7A C8A 1.1(4) . . . . ?
N2A C6A C7A C18A -176.6(3) . . . . ?
O2A C14A C13A C12A 179.8(4) . . . . ?
O2A C14A C13A C23A -2.6(7) . . . . ?
O2B C14B C13B C12B -174.2(4) . . . . ?
O2B C14B C13B C23B 5.7(7) . . . . ?
O1B C1B C2B C3B 172.3(4) . . . . ?
O1B C1B C2B C15B -7.9(7) . . . . ?
N1B C1B C2B C3B -4.1(5) . . . . ?
N1B C1B C2B C15B 175.6(4) . . . . ?
N1B C4B C3B C2B 1.1(5) . . . . ?
N1B C4B C3B C17B 179.6(4) . . . . ?
N1B C4B C5B C6B -0.9(8) . . . . ?
N1A C4A C3A C2A 3.1(5) . . . . ?
N1A C4A C3A C17A 179.9(4) . . . . ?
N3A C14A C13A C12A 0.0(5) . . . . ?
N3A C14A C13A C23A 177.6(4) . . . . ?
N3A C11A C12A C13A -1.8(5) . . . . ?
N3A C11A C12A C22A -179.3(4) . . . . ?
N3B C14B C13B C12B 3.5(5) . . . . ?
N3B C14B C13B C23B -176.6(4) . . . . ?
C9A N2A C6A C5A 178.7(4) . . . . ?
C9A N2A C6A C7A -1.7(4) . . . . ?
C9A C10A C11A N3A 7.0(6) . . . . ?
C9A C10A C11A C12A -170.6(4) . . . . ?
C9A C8A C20A C21A -75.9(5) . . . . ?
C5A C4A C3A C2A -174.0(4) . . . . ?
C5A C4A C3A C17A 2.8(6) . . . . ?
C5A C6A C7A C8A -179.2(4) . . . . ?
C5A C6A C7A C18A 3.1(6) . . . . ?
N2B C9B C8B C7B 8.3(10) . . . . ?
N2B C9B C8B C20B -178.6(9) . . . . ?
N2B C9B C8BB C7BB -8.9(11) . . . . ?
N2B C9B C8BB C1 176.8(9) . . . . ?
N2B C6B C7B C8B -7.5(9) . . . . ?
N2B C6B C7B C18B 178.0(8) . . . . ?
N2B C6B C7BB C8BB 8.9(11) . . . . ?
N2B C6B C7BB C3 -174.7(9) . . . . ?
C4A N1A C1A O1A -176.0(4) . . . . ?
C4A N1A C1A C2A 3.1(4) . . . . ?
C4A C5A C6A N2A 3.9(6) . . . . ?
C4A C5A C6A C7A -175.8(4) . . . . ?
C10A C9A C8A C7A 178.6(4) . . . . ?
C10A C9A C8A C20A -4.3(6) . . . . ?
C10A C11A C12A C13A 176.1(4) . . . . ?
C10A C11A C12A C22A -1.4(6) . . . . ?
C6A N2A C9A C10A -178.0(4) . . . . ?
C6A N2A C9A C8A 1.6(4) . . . . ?
C6A C5A C4A N1A -8.1(6) . . . . ?
C6A C5A C4A C3A 168.7(4) . . . . ?
C6A C7A C8A C9A -0.1(4) . . . . ?
C6A C7A C8A C20A -176.9(4) . . . . ?
C6A C7A C18A C19A 78.0(5) . . . . ?
C1B N1B C4B C3B -3.5(4) . . . . ?
C1B N1B C4B C5B 174.0(4) . . . . ?
C1B C2B C15B C16B -76.9(6) . . . . ?
C14A N3A C11A C10A -176.1(4) . . . . ?
C14A N3A C11A C12A 1.7(4) . . . . ?
C14A C13A C12A C11A 1.0(4) . . . . ?
C14A C13A C12A C22A 178.2(4) . . . . ?
C14A C13A C23A C24A -77.8(5) . . . . ?
C4B N1B C1B O1B -171.8(4) . . . . ?
C4B N1B C1B C2B 4.7(4) . . . . ?
C4B C3B C2B C1B 1.9(5) . . . . ?
C4B C3B C2B C15B -177.9(5) . . . . ?
C4B C5B C6B N2B 1.2(9) . . . . ?
C4B C5B C6B C7B 165.2(6) . . . . ?
C4B C5B C6B C7BB -163.5(7) . . . . ?
C7A C8A C20A C21A 100.5(5) . . . . ?
C11A N3A C14A O2A 179.1(4) . . . . ?
C11A N3A C14A C13A -1.1(4) . . . . ?
C1A N1A C4A C5A 173.4(4) . . . . ?
C1A N1A C4A C3A -3.7(4) . . . . ?
C1A C2A C3A C4A -0.9(5) . . . . ?
C1A C2A C3A C17A -177.5(4) . . . . ?
C1A C2A C15A C16A 98.8(5) . . . . ?
C8A C9A C10A C11A 178.3(4) . . . . ?
C8A C7A C18A C19A -99.1(5) . . . . ?
C3A C2A C1A O1A 177.8(4) . . . . ?
C3A C2A C1A N1A -1.3(5) . . . . ?
C3A C2A C15A C16A -75.5(7) . . . . ?
C14B N3B C11B C12B 4.1(4) . . . . ?
C14B N3B C11B C10B -175.3(4) . . . . ?
C14B C13B C23B C24B 91.7(6) . . . . ?
C3B C4B C5B C6B 176.4(5) . . . . ?
C3B C2B C15B C16B 102.9(6) . . . . ?
C18A C7A C8A C9A 177.5(4) . . . . ?
C18A C7A C8A C20A 0.6(7) . . . . ?
C5B C4B C3B C2B -176.5(4) . . . . ?
C5B C4B C3B C17B 2.0(7) . . . . ?
C5B C6B C7B C8B -174.1(7) . . . . ?
C5B C6B C7B C18B 11.4(12) . . . . ?
C5B C6B C7BB C8BB 175.9(8) . . . . ?
C5B C6B C7BB C3 -7.7(14) . . . . ?
C12A C13A C23A C24A 99.2(6) . . . . ?
C12B C13B C23B C24B -88.5(7) . . . . ?
C10B C9B C8B C7B 173.4(7) . . . . ?
C10B C9B C8B C20B -13.5(14) . . . . ?
C10B C9B C8BB C7BB -176.9(8) . . . . ?
C10B C9B C8BB C1 8.9(14) . . . . ?
C13B C12B C11B N3B -2.1(5) . . . . ?
C13B C12B C11B C10B 177.4(5) . . . . ?
C11B N3B C14B O2B 173.0(4) . . . . ?
C11B N3B C14B C13B -4.7(4) . . . . ?
C11B C12B C13B C14B -1.0(5) . . . . ?
C11B C12B C13B C23B 179.2(5) . . . . ?
C11B C10B C9B N2B -0.7(9) . . . . ?
C11B C10B C9B C8B -163.2(6) . . . . ?
C11B C10B C9B C8BB 165.1(7) . . . . ?
C9B N2B C6B C5B 178.9(5) . . . . ?
C9B N2B C6B C7B 12.6(6) . . . . ?
C9B N2B C6B C7BB -14.8(7) . . . . ?
C9B C10B C11B N3B 0.8(8) . . . . ?
C9B C10B C11B C12B -178.6(5) . . . . ?
C9B C8B C20B C21B -92.7(13) . . . . ?
C9B C8BB C7BB C6B 0.1(12) . . . . ?
C9B C8BB C7BB C3 -176.1(10) . . . . ?
C9B C8BB C1 C2 67.6(12) . . . . ?
C23A C13A C12A C11A -176.3(4) . . . . ?
C23A C13A C12A C22A 1.0(8) . . . . ?
C17B C3B C2B C1B -176.5(4) . . . . ?
C17B C3B C2B C15B 3.7(9) . . . . ?
C15A C2A C1A O1A 2.4(7) . . . . ?
C15A C2A C1A N1A -176.7(4) . . . . ?
C15A C2A C3A C4A 174.0(4) . . . . ?
C15A C2A C3A C17A -2.5(8) . . . . ?
C6B N2B C9B C10B -177.7(5) . . . . ?
C6B N2B C9B C8B -13.3(7) . . . . ?
C6B N2B C9B C8BB 14.4(7) . . . . ?
C6B C7B C8B C9B -0.4(10) . . . . ?
C6B C7B C8B C20B -173.2(10) . . . . ?
C6B C7B C18B C19B 65.9(12) . . . . ?
C6B C7BB C3 C4 -73.5(13) . . . . ?
C22B C12B C13B C14B 178.1(5) . . . . ?
C22B C12B C13B C23B -1.7(9) . . . . ?
C22B C12B C11B N3B 178.8(4) . . . . ?
C22B C12B C11B C10B -1.8(7) . . . . ?
C7B C8B C20B C21B 78.7(15) . . . . ?
C8B C7B C18B C19B -107.4(13) . . . . ?
C8BB C7BB C3 C4 102.0(15) . . . . ?
C7BB C8BB C1 C2 -105.5(14) . . . . ?
C1 C8BB C7BB C6B 174.1(10) . . . . ?
C1 C8BB C7BB C3 -2(2) . . . . ?
C18B C7B C8B C9B 173.6(9) . . . . ?
C18B C7B C8B C20B 0.9(19) . . . . ?
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 0.011 0.168 0.098 22.4 5.7 ?
2 0.075 0.238 0.730 16.7 1.0 ?
3 -0.075 0.762 0.270 16.7 1.1 ?
4 -0.011 0.832 0.902 22.4 6.0 ?
5 0.398 0.250 0.018 9.8 0.4 ?
6 0.602 0.750 0.982 9.8 0.5 ?
