#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:53:04 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293730 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/20/1572003.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_1572003
loop_
_publ_author_name
'Wang, Patrick'
'Fares, Mohamed'
'Eladwy, Radwa A.'
'Bhuyan, Deep J.'
'Wu, Xin'
'Lewis, William'
'Loeb, Stephen J.'
'Macreadie, Lauren K.'
'Gale, Philip A.'
_publ_section_title
;
 Platinum-based metal complexes as chloride transporters that trigger
 apoptosis.
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              11584
_journal_page_last               11593
_journal_paper_doi               10.1039/d4sc02115k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C72 H100 N12 O4 Pt, 2(B F4)'
_chemical_formula_sum            'C72 H100 B2 F8 N12 O4 Pt'
_chemical_formula_weight         1566.34
_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   geom
_audit_creation_date             2024-02-06
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-16 deposited with the CCDC.	2024-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                114.46(3)
_cell_angle_beta                 99.20(3)
_cell_angle_gamma                104.70(3)
_cell_formula_units_Z            1
_cell_length_a                   11.013(2)
_cell_length_b                   13.708(3)
_cell_length_c                   14.075(3)
_cell_measurement_reflns_used    29373
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.698
_cell_measurement_theta_min      1.667
_cell_volume                     1784.1(10)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'ADSC Quantum 350r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.927
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29373
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.698
_diffrn_reflns_theta_min         1.667
_diffrn_source                   'Australian Synchrotron MX2'
_exptl_absorpt_coefficient_mu    2.045
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       needle
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.696
_refine_diff_density_min         -1.672
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         8368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0534P)²+0.3046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0728
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8367
_reflns_number_total             8368
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02115k2.cif
_cod_data_source_block           pat4
_cod_depositor_comments
'Adding full bibliography for 1572002--1572006.cif.'
_cod_original_cell_volume        1784.1(8)
_cod_database_code               1572003
_shelx_shelxl_version_number     2014/7
_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. Others
 Fixed Sof: Pt1(0.5)
 Fixed Uiso: H5(0.044) H6(0.046) H2(0.047) H23(0.038) H17(0.042) H16(0.038)
 H26(0.047) H13(0.045) H24(0.047) H19(0.043) H1(0.057) H25(0.049) H20(0.046)
 H31A(0.046) H31B(0.046) H30A(0.045) H30B(0.045) H29A(0.046) H29B(0.046)
 H34A(0.046) H34B(0.046) H33A(0.046) H33B(0.046) H12(0.047) H32A(0.045)
 H32B(0.045) H18(0.044) H35A(0.047) H35B(0.047) H11(0.046) H5A(0.053)
 H5B(0.053) H4A(0.056) H4B(0.056) H36A(0.071) H36B(0.071) H36C(0.071)
 H6A(0.053) H6B(0.053) H8A(0.055) H8B(0.055) H3A(0.056) H3B(0.056) H2A(0.063)
 H2B(0.063) H7A(0.057) H7B(0.057) H1A(0.085) H1B(0.085) H1C(0.085)
 Fixed X: Pt1(0) H5(0.3635) H6(0.4968) H2(0.0566) H23(0.2029) H17(-0.2574)
 H16(0.0009) H26(0.4035) H13(-0.434) H24(0.1177) H19(-0.0872) H1(0.2118)
 H25(0.2866) H20(-0.026) H31A(0.827) H31B(0.7081) H30A(0.6871) H30B(0.5681)
 H29A(0.5662) H29B(0.6873) H34A(0.945) H34B(0.8406) H33A(0.9683) H33B(0.856)
 H12(-0.367) H32A(0.8139) H32B(0.7019) H18(-0.3893) H35A(1.0098) H35B(1.1138)
 H11(-0.1716) H5A(0.3001) H5B(0.3805) H4A(0.5038) H4B(0.5797) H36A(1.0732)
 H36B(0.9739) H36C(1.1276) H6A(0.3503) H6B(0.439) H8A(0.2156) H8B(0.343)
 H3A(0.4477) H3B(0.514) H2A(0.6666) H2B(0.7245) H7A(0.2324) H7B(0.1585)
 H1A(0.5874) H1B(0.6487) H1C(0.7436)
 Fixed Y: Pt1(0.5) H5(0.7137) H6(0.6465) H2(0.2766) H23(0.6456) H17(0.4968)
 H16(0.3551) H26(0.9732) H13(0.2894) H24(1.0378) H19(0.7023) H1(0.2212)
 H25(1.0916) H20(0.8854) H31A(0.6414) H31B(0.5696) H30A(0.5901) H30B(0.5123)
 H29A(0.6785) H29B(0.757) H34A(0.3505) H34B(0.2833) H33A(0.5271) H33B(0.4571)
 H12(0.1736) H32A(0.4665) H32B(0.3973) H18(0.4159) H35A(0.345) H35B(0.4072)
 H11(0.1391) H5A(-0.1701) H5B(-0.0502) H4A(-0.1643) H4B(-0.0528) H36A(0.2253)
 H36B(0.1646) H36C(0.2263) H6A(-0.0849) H6B(0.0341) H8A(0.047) H8B(0.1371) H3A(-
 0.2757) H3B(-0.1646) H2A(-0.2413) H2B(-0.1466) H7A(0.0389) H7B(-0.0646) H1A(-
 0.3827) H1B(-0.2876) H1C(-0.3202)
 Fixed Z: Pt1(0) H5(0.3339) H6(0.386) H2(0.1731) H23(0.2142) H17(0.0524)
 H16(0.103) H26(0.5558) H13(0.2216) H24(0.3969) H19(0.0648) H1(0.1741)
 H25(0.55) H20(0.2075) H31A(0.5968) H31B(0.6207) H30A(0.4245) H30B(0.4434)
 H29A(0.5918) H29B(0.5752) H34A(0.4664) H34B(0.5053) H33A(0.6187) H33B(0.6499)
 H12(0.282) H32A(0.4477) H32B(0.4794) H18(0.1314) H35A(0.6691) H35B(0.6258)
 H11(0.266) H5A(0.1001) H5B(0.2085) H4A(0.0538) H4B(0.1699) H36A(0.4735)
 H36B(0.5207) H36C(0.5865) H6A(-0.0099) H6B(0.096) H8A(0.2238) H8B(0.2264)
 H3A(0.1392) H3B(0.2569) H2A(0.1133) H2B(0.2396) H7A(0.0217) H7B(0.0413)
 H1A(0.164) H1B(0.2902) H1C(0.2167)
;
_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 0.0000 0.5000 0.0000 0.02911(4) Uani 1 2 d S . P . .
N4 N 0.05365(18) 0.65857(17) 0.12843(15) 0.0312(3) Uani 1 1 d . . . . .
F1 F 0.42280(19) 0.4103(2) 0.21172(17) 0.0599(5) Uani 1 1 d . . . . .
O2 O 0.48396(18) 0.84639(17) 0.58255(14) 0.0403(4) Uani 1 1 d . . . . .
F4 F 0.3597(2) 0.43192(19) 0.06224(15) 0.0590(5) Uani 1 1 d . . . . .
F3 F 0.3308(2) 0.54146(19) 0.22252(17) 0.0671(6) Uani 1 1 d . . . . .
N3 N -0.11596(18) 0.43128(16) 0.07129(14) 0.0313(3) Uani 1 1 d . . . . .
F2 F 0.20739(18) 0.3524(2) 0.12360(18) 0.0597(5) Uani 1 1 d . . . . .
N5 N 0.3748(2) 0.76953(18) 0.39895(15) 0.0368(4) Uani 1 1 d . . . . .
H5 H 0.3635 0.7137 0.3339 0.044 Uiso 1 1 calc R U . . .
N6 N 0.5162(2) 0.6947(2) 0.45600(16) 0.0383(4) Uani 1 1 d . . . . .
H6 H 0.4968 0.6465 0.3860 0.046 Uiso 1 1 calc R U . . .
N2 N 0.0054(2) 0.2278(2) 0.18815(18) 0.0388(4) Uani 1 1 d . . . . .
H2 H 0.0566 0.2766 0.1731 0.047 Uiso 1 1 calc R U . . .
C23 C 0.1561(2) 0.69510(19) 0.21473(17) 0.0313(4) Uani 1 1 d . . . . .
H23 H 0.2029 0.6456 0.2142 0.038 Uiso 1 1 calc R U . . .
O1 O -0.0017(2) 0.0771(2) 0.2232(2) 0.0552(5) Uani 1 1 d . . . . .
C22 C 0.1980(2) 0.80471(19) 0.30724(17) 0.0318(4) Uani 1 1 d . . . . .
C27 C 0.3052(2) 0.8419(2) 0.40224(17) 0.0333(4) Uani 1 1 d . . . . .
C17 C -0.2316(2) 0.4499(2) 0.07952(18) 0.0353(4) Uani 1 1 d . . . . .
H17 H -0.2574 0.4968 0.0524 0.042 Uiso 1 1 calc R U . . .
C16 C -0.0799(2) 0.36623(19) 0.10898(17) 0.0315(4) Uani 1 1 d . . . . .
H16 H 0.0009 0.3551 0.1030 0.038 Uiso 1 1 calc R U . . .
C26 C 0.3346(2) 0.9481(2) 0.49147(19) 0.0389(5) Uani 1 1 d . . . . .
H26 H 0.4035 0.9732 0.5558 0.047 Uiso 1 1 calc R U . . .
C13 C -0.3538(2) 0.2775(2) 0.21454(19) 0.0379(5) Uani 1 1 d . . . . .
H13 H -0.4340 0.2894 0.2216 0.045 Uiso 1 1 calc R U . . .
C15 C -0.1549(2) 0.31209(19) 0.15787(17) 0.0322(4) Uani 1 1 d . . . . .
C24 C 0.1629(3) 0.9875(2) 0.3977(2) 0.0391(5) Uani 1 1 d . . . . .
H24 H 0.1177 1.0378 0.3969 0.047 Uiso 1 1 calc R U . . .
C19 C -0.0140(2) 0.7291(2) 0.12659(19) 0.0360(4) Uani 1 1 d . . . . .
H19 H -0.0872 0.7023 0.0648 0.043 Uiso 1 1 calc R U . . .
C21 C 0.1278(2) 0.8780(2) 0.30579(18) 0.0345(4) Uani 1 1 d . . . . .
C10 C -0.1144(2) 0.2406(2) 0.19685(17) 0.0346(4) Uani 1 1 d . . . . .
N1 N 0.1758(2) 0.1631(2) 0.1849(2) 0.0478(5) Uani 1 1 d . . . . .
H1 H 0.2118 0.2212 0.1741 0.057 Uiso 1 1 calc R U . . .
C25 C 0.2638(3) 1.0190(2) 0.4877(2) 0.0406(5) Uani 1 1 d . . . . .
H25 H 0.2866 1.0916 0.5500 0.049 Uiso 1 1 calc R U . . .
C20 C 0.0212(2) 0.8374(2) 0.2117(2) 0.0383(5) Uani 1 1 d . . . . .
H20 H -0.0260 0.8854 0.2075 0.046 Uiso 1 1 calc R U . . .
C31 C 0.7460(2) 0.5724(2) 0.56228(19) 0.0384(5) Uani 1 1 d . . . . .
H31A H 0.8270 0.6414 0.5968 0.046 Uiso 1 1 calc R U . . .
H31B H 0.7081 0.5696 0.6207 0.046 Uiso 1 1 calc R U . . .
C28 C 0.4605(2) 0.7757(2) 0.48739(18) 0.0348(4) Uani 1 1 d . . . . .
C30 C 0.6476(2) 0.5829(2) 0.48075(19) 0.0374(4) Uani 1 1 d . . . . .
H30A H 0.6871 0.5901 0.4245 0.045 Uiso 1 1 calc R U . . .
H30B H 0.5681 0.5123 0.4434 0.045 Uiso 1 1 calc R U . . .
C14 C -0.2748(2) 0.3310(2) 0.16692(17) 0.0343(4) Uani 1 1 d . . . . .
C29 C 0.6080(2) 0.6862(2) 0.53679(19) 0.0380(5) Uani 1 1 d . . . . .
H29A H 0.5662 0.6785 0.5918 0.046 Uiso 1 1 calc R U . . .
H29B H 0.6873 0.7570 0.5752 0.046 Uiso 1 1 calc R U . . .
C34 C 0.9206(2) 0.3515(2) 0.53145(19) 0.0380(5) Uani 1 1 d . . . . .
H34A H 0.9450 0.3505 0.4664 0.046 Uiso 1 1 calc R U . . .
H34B H 0.8406 0.2833 0.5053 0.046 Uiso 1 1 calc R U . . .
C33 C 0.8877(2) 0.4584(2) 0.58824(19) 0.0382(5) Uani 1 1 d . . . . .
H33A H 0.9683 0.5271 0.6187 0.046 Uiso 1 1 calc R U . . .
H33B H 0.8560 0.4571 0.6499 0.046 Uiso 1 1 calc R U . . .
C12 C -0.3135(3) 0.2090(2) 0.25016(19) 0.0395(5) Uani 1 1 d . . . . .
H12 H -0.3670 0.1736 0.2820 0.047 Uiso 1 1 calc R U . . .
C32 C 0.7821(2) 0.4663(2) 0.50953(19) 0.0377(5) Uani 1 1 d . . . . .
H32A H 0.8139 0.4665 0.4477 0.045 Uiso 1 1 calc R U . . .
H32B H 0.7019 0.3973 0.4794 0.045 Uiso 1 1 calc R U . . .
C18 C -0.3099(2) 0.4016(2) 0.12623(19) 0.0365(4) Uani 1 1 d . . . . .
H18 H -0.3893 0.4159 0.1314 0.044 Uiso 1 1 calc R U . . .
C35 C 1.0317(2) 0.3417(2) 0.6026(2) 0.0394(5) Uani 1 1 d . . . . .
H35A H 1.0098 0.3450 0.6691 0.047 Uiso 1 1 calc R U . . .
H35B H 1.1138 0.4072 0.6258 0.047 Uiso 1 1 calc R U . . .
C11 C -0.1955(2) 0.1885(2) 0.24144(18) 0.0379(5) Uani 1 1 d . . . . .
H11 H -0.1716 0.1391 0.2660 0.046 Uiso 1 1 calc R U . . .
C5 C 0.3767(3) -0.0979(2) 0.1319(2) 0.0442(5) Uani 1 1 d . . . . .
H5A H 0.3001 -0.1701 0.1001 0.053 Uiso 1 1 calc R U . . .
H5B H 0.3805 -0.0502 0.2085 0.053 Uiso 1 1 calc R U . . .
C4 C 0.5032(3) -0.1257(3) 0.1307(2) 0.0467(6) Uani 1 1 d . . . . .
H4A H 0.5038 -0.1643 0.0538 0.056 Uiso 1 1 calc R U . . .
H4B H 0.5797 -0.0528 0.1699 0.056 Uiso 1 1 calc R U . . .
C36 C 1.0536(3) 0.2294(3) 0.5402(2) 0.0475(6) Uani 1 1 d . . . . .
H36A H 1.0732 0.2253 0.4735 0.071 Uiso 1 1 calc R U . . .
H36B H 0.9739 0.1646 0.5207 0.071 Uiso 1 1 calc R U . . .
H36C H 1.1276 0.2263 0.5865 0.071 Uiso 1 1 calc R U . . .
B1 B 0.3323(3) 0.4341(3) 0.1545(2) 0.0404(5) Uani 1 1 d . . . . .
C6 C 0.3587(3) -0.0346(2) 0.0673(2) 0.0438(5) Uani 1 1 d . . . . .
H6A H 0.3503 -0.0849 -0.0099 0.053 Uiso 1 1 calc R U . . .
H6B H 0.4390 0.0341 0.0960 0.053 Uiso 1 1 calc R U . . .
C9 C 0.0552(3) 0.1486(2) 0.1999(2) 0.0410(5) Uani 1 1 d . . . . .
C8 C 0.2494(3) 0.0893(3) 0.1854(2) 0.0462(6) Uani 1 1 d . . . . .
H8A H 0.2156 0.0470 0.2238 0.055 Uiso 1 1 calc R U . . .
H8B H 0.3430 0.1371 0.2264 0.055 Uiso 1 1 calc R U . . .
C3 C 0.5203(3) -0.2003(3) 0.1816(2) 0.0469(6) Uani 1 1 d . . . . .
H3A H 0.4477 -0.2757 0.1392 0.056 Uiso 1 1 calc R U . . .
H3B H 0.5140 -0.1646 0.2569 0.056 Uiso 1 1 calc R U . . .
C2 C 0.6524(3) -0.2195(3) 0.1859(3) 0.0525(7) Uani 1 1 d . . . . .
H2A H 0.6666 -0.2413 0.1133 0.063 Uiso 1 1 calc R U . . .
H2B H 0.7245 -0.1466 0.2396 0.063 Uiso 1 1 calc R U . . .
C7 C 0.2394(3) 0.0035(3) 0.0700(2) 0.0476(6) Uani 1 1 d . . . . .
H7A H 0.2324 0.0389 0.0217 0.057 Uiso 1 1 calc R U . . .
H7B H 0.1585 -0.0646 0.0413 0.057 Uiso 1 1 calc R U . . .
C1 C 0.6585(3) -0.3103(3) 0.2169(3) 0.0568(7) Uani 1 1 d . . . . .
H1A H 0.5874 -0.3827 0.1640 0.085 Uiso 1 1 calc R U . . .
H1B H 0.6487 -0.2876 0.2902 0.085 Uiso 1 1 calc R U . . .
H1C H 0.7436 -0.3202 0.2167 0.085 Uiso 1 1 calc R U . . .
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
N4 Pt1 N4 180.0 . 2_565 ?
N4 Pt1 N3 90.93(8) . . ?
N4 Pt1 N3 89.07(8) . 2_565 ?
N4 Pt1 N3 90.93(8) 2_565 2_565 ?
N4 Pt1 N3 89.07(8) 2_565 . ?
N3 Pt1 N3 180.0 2_565 . ?
C23 N4 Pt1 119.97(16) . . ?
C23 N4 C19 119.69(19) . . ?
C19 N4 Pt1 120.34(15) . . ?
C17 N3 Pt1 121.34(17) . . ?
C16 N3 Pt1 118.93(15) . . ?
C16 N3 C17 119.7(2) . . ?
C27 N5 H5 116.4 . . ?
C27 N5 C28 127.1(2) . . ?
C28 N5 H5 116.4 . . ?
C28 N6 H6 119.6 . . ?
C28 N6 C29 120.8(2) . . ?
C29 N6 H6 119.6 . . ?
C10 N2 H2 115.5 . . ?
C9 N2 H2 115.5 . . ?
C9 N2 C10 128.9(2) . . ?
N4 C23 H23 118.7 . . ?
N4 C23 C22 122.7(2) . . ?
C22 C23 H23 118.7 . . ?
C23 C22 C27 122.4(2) . . ?
C23 C22 C21 117.8(2) . . ?
C21 C22 C27 119.8(2) . . ?
N5 C27 C22 118.1(2) . . ?
C26 C27 N5 123.5(2) . . ?
C26 C27 C22 118.4(2) . . ?
N3 C17 H17 119.6 . . ?
C18 C17 N3 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
N3 C16 H16 118.3 . . ?
N3 C16 C15 123.5(2) . . ?
C15 C16 H16 118.3 . . ?
C27 C26 H26 119.7 . . ?
C27 C26 C25 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.3(2) . . ?
C16 C15 C10 122.4(2) . . ?
C16 C15 C14 117.2(2) . . ?
C14 C15 C10 120.4(2) . . ?
C21 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C25 C24 C21 118.3(2) . . ?
N4 C19 H19 119.2 . . ?
N4 C19 C20 121.6(2) . . ?
C20 C19 H19 119.2 . . ?
C22 C21 C24 120.2(2) . . ?
C20 C21 C22 118.1(2) . . ?
C20 C21 C24 121.7(2) . . ?
N2 C10 C15 117.7(2) . . ?
C11 C10 N2 123.6(2) . . ?
C11 C10 C15 118.7(2) . . ?
C9 N1 H1 117.8 . . ?
C9 N1 C8 124.5(3) . . ?
C8 N1 H1 117.8 . . ?
C26 C25 H25 118.7 . . ?
C24 C25 C26 122.6(2) . . ?
C24 C25 H25 118.7 . . ?
C19 C20 C21 120.1(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
H31A C31 H31B 107.8 . . ?
C30 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C32 C31 C30 112.9(2) . . ?
O2 C28 N5 124.2(2) . . ?
O2 C28 N6 123.4(2) . . ?
N6 C28 N5 112.5(2) . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
H30A C30 H30B 107.9 . . ?
C29 C30 C31 111.71(19) . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C13 C14 C15 119.1(2) . . ?
C18 C14 C13 123.2(2) . . ?
C18 C14 C15 117.7(2) . . ?
N6 C29 C30 110.03(19) . . ?
N6 C29 H29A 109.7 . . ?
N6 C29 H29B 109.7 . . ?
C30 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
H34A C34 H34B 107.6 . . ?
C33 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
C33 C34 C35 114.8(2) . . ?
C35 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C34 C33 C32 111.7(2) . . ?
H33A C33 H33B 108.0 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C13 C12 H12 118.7 . . ?
C13 C12 C11 122.5(2) . . ?
C11 C12 H12 118.7 . . ?
C31 C32 C33 113.8(2) . . ?
C31 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C17 C18 C14 121.1(2) . . ?
C17 C18 H18 119.5 . . ?
C14 C18 H18 119.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 C36 110.9(2) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C10 C11 C12 119.9(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
H5A C5 H5B 108.0 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C6 C5 C4 111.5(2) . . ?
C5 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C3 C4 C5 114.8(3) . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
F1 B1 F4 112.0(2) . . ?
F1 B1 F3 108.7(2) . . ?
F1 B1 F2 109.0(3) . . ?
F4 B1 F3 110.0(3) . . ?
F4 B1 F2 108.7(2) . . ?
F3 B1 F2 108.4(2) . . ?
C5 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
C5 C6 C7 115.2(2) . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
O1 C9 N2 123.8(3) . . ?
O1 C9 N1 124.6(3) . . ?
N1 C9 N2 111.6(3) . . ?
N1 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
N1 C8 C7 112.2(2) . . ?
H8A C8 H8B 107.9 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C4 C3 C2 113.2(3) . . ?
H3A C3 H3B 107.7 . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C1 C2 C3 112.8(3) . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C8 C7 C6 112.2(2) . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
Pt1 N4 2.024(2) . ?
Pt1 N4 2.024(2) 2_565 ?
Pt1 N3 2.027(2) 2_565 ?
Pt1 N3 2.027(2) . ?
N4 C23 1.330(3) . ?
N4 C19 1.368(3) . ?
F1 B1 1.369(3) . ?
O2 C28 1.220(3) . ?
F4 B1 1.369(3) . ?
F3 B1 1.391(4) . ?
N3 C17 1.374(3) . ?
N3 C16 1.319(3) . ?
F2 B1 1.400(4) . ?
N5 H5 0.8800 . ?
N5 C27 1.390(3) . ?
N5 C28 1.395(3) . ?
N6 H6 0.8800 . ?
N6 C28 1.353(3) . ?
N6 C29 1.459(3) . ?
N2 H2 0.8800 . ?
N2 C10 1.392(3) . ?
N2 C9 1.388(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.415(3) . ?
O1 C9 1.217(4) . ?
C22 C27 1.438(3) . ?
C22 C21 1.419(3) . ?
C27 C26 1.385(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.365(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.415(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.404(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.418(3) . ?
C13 C12 1.365(4) . ?
C15 C10 1.431(3) . ?
C15 C14 1.424(3) . ?
C24 H24 0.9500 . ?
C24 C21 1.420(3) . ?
C24 C25 1.371(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(3) . ?
C21 C20 1.415(3) . ?
C10 C11 1.389(3) . ?
N1 H1 0.8800 . ?
N1 C9 1.356(4) . ?
N1 C8 1.449(4) . ?
C25 H25 0.9500 . ?
C20 H20 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.527(3) . ?
C31 C32 1.522(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.522(4) . ?
C14 C18 1.412(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.519(4) . ?
C34 C35 1.524(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.531(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.410(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C18 H18 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.528(4) . ?
C11 H11 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.535(4) . ?
C5 C6 1.518(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.503(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.532(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.526(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.539(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.492(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 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
Pt1 N4 C23 C22 -179.63(16) . . . . ?
Pt1 N4 C19 C20 -179.09(19) . . . . ?
Pt1 N3 C17 C18 178.99(17) . . . . ?
Pt1 N3 C16 C15 -178.53(15) . . . . ?
N4 C23 C22 C27 177.3(2) . . . . ?
N4 C23 C22 C21 -0.8(3) . . . . ?
N4 C19 C20 C21 -1.7(4) . . . . ?
N3 C17 C18 C14 -0.3(3) . . . . ?
N3 C16 C15 C10 179.2(2) . . . . ?
N3 C16 C15 C14 -0.6(3) . . . . ?
N5 C27 C26 C25 177.4(2) . . . . ?
N2 C10 C11 C12 178.1(2) . . . . ?
C23 N4 C19 C20 0.2(4) . . . . ?
C23 C22 C27 N5 4.4(3) . . . . ?
C23 C22 C27 C26 -176.4(2) . . . . ?
C23 C22 C21 C24 178.1(2) . . . . ?
C23 C22 C21 C20 -0.6(3) . . . . ?
C22 C27 C26 C25 -1.8(4) . . . . ?
C22 C21 C20 C19 1.8(4) . . . . ?
C27 N5 C28 O2 1.8(4) . . . . ?
C27 N5 C28 N6 -177.8(2) . . . . ?
C27 C22 C21 C24 -0.1(3) . . . . ?
C27 C22 C21 C20 -178.8(2) . . . . ?
C27 C26 C25 C24 0.4(4) . . . . ?
C17 N3 C16 C15 0.5(3) . . . . ?
C16 N3 C17 C18 -0.1(3) . . . . ?
C16 C15 C10 N2 1.8(3) . . . . ?
C16 C15 C10 C11 -178.5(2) . . . . ?
C16 C15 C14 C13 179.45(19) . . . . ?
C16 C15 C14 C18 0.2(3) . . . . ?
C13 C14 C18 C17 -179.0(2) . . . . ?
C13 C12 C11 C10 1.1(4) . . . . ?
C15 C10 C11 C12 -1.6(3) . . . . ?
C15 C14 C18 C17 0.2(3) . . . . ?
C24 C21 C20 C19 -176.9(2) . . . . ?
C19 N4 C23 C22 1.1(3) . . . . ?
C21 C22 C27 N5 -177.6(2) . . . . ?
C21 C22 C27 C26 1.7(3) . . . . ?
C21 C24 C25 C26 1.2(4) . . . . ?
C10 N2 C9 O1 -1.8(4) . . . . ?
C10 N2 C9 N1 179.7(2) . . . . ?
C10 C15 C14 C13 -0.3(3) . . . . ?
C10 C15 C14 C18 -179.5(2) . . . . ?
N1 C8 C7 C6 153.9(3) . . . . ?
C25 C24 C21 C22 -1.4(4) . . . . ?
C25 C24 C21 C20 177.3(2) . . . . ?
C31 C30 C29 N6 178.8(2) . . . . ?
C28 N5 C27 C22 -164.5(2) . . . . ?
C28 N5 C27 C26 16.3(4) . . . . ?
C28 N6 C29 C30 175.7(2) . . . . ?
C30 C31 C32 C33 176.1(2) . . . . ?
C14 C13 C12 C11 -0.1(4) . . . . ?
C14 C15 C10 N2 -178.4(2) . . . . ?
C14 C15 C10 C11 1.3(3) . . . . ?
C29 N6 C28 O2 1.0(4) . . . . ?
C29 N6 C28 N5 -179.4(2) . . . . ?
C34 C33 C32 C31 -179.7(2) . . . . ?
C33 C34 C35 C36 177.5(2) . . . . ?
C12 C13 C14 C15 -0.3(3) . . . . ?
C12 C13 C14 C18 178.9(2) . . . . ?
C32 C31 C30 C29 177.1(2) . . . . ?
C35 C34 C33 C32 176.0(2) . . . . ?
C5 C4 C3 C2 -176.1(2) . . . . ?
C5 C6 C7 C8 62.8(3) . . . . ?
C4 C5 C6 C7 -176.3(2) . . . . ?
C4 C3 C2 C1 -169.3(3) . . . . ?
C6 C5 C4 C3 -173.2(2) . . . . ?
C9 N2 C10 C15 -166.6(2) . . . . ?
C9 N2 C10 C11 13.7(4) . . . . ?
C9 N1 C8 C7 100.8(3) . . . . ?
C8 N1 C9 N2 -176.1(2) . . . . ?
C8 N1 C9 O1 5.4(4) . . . . ?
