#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:34:31 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289429 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/05/1570508.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_1570508
loop_
_publ_author_name
'Haketa, Yohei'
'Komatsu, Kaifu'
'Sei, Hiroi'
'Imoba, Hiroki'
'Ota, Wataru'
'Sato, Tohru'
'Murakami, Yu'
'Tanaka, Hiroki'
'Yasuda, Nobuhiro'
'Tohnai, Norimitsu'
'Maeda, Hiromitsu'
_publ_section_title
;
 Enhanced solid-state phosphorescence of organoplatinum π-systems by
 ion-pairing assembly.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              964
_journal_page_last               973
_journal_paper_doi               10.1039/d3sc04564a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety
'C22 H15 F2 N3 O2 Pt, C20 H44 N, 0.475(C2 H4 Cl2), Cl'
_chemical_formula_sum            'C42.95 H60.9 Cl1.95 F2 N4 O2 Pt'
_chemical_formula_weight         967.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-03-15 deposited with the CCDC.	2023-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.468(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   47.3103(11)
_cell_length_b                   8.5434(2)
_cell_length_c                   21.0894(5)
_cell_measurement_reflns_used    43928
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.236
_cell_measurement_theta_min      0.988
_cell_volume                     8469.9(3)
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_collection       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'DECTRIS EIGER X 1M'
_diffrn_measurement_method       'Shutterless ω scans'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.81082
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43928
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        29.110
_diffrn_reflns_theta_max         29.236
_diffrn_reflns_theta_min         0.988
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_exptl_absorpt_coefficient_mu    4.848
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3934
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         7.060
_refine_diff_density_min         -1.577
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         7740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0505
_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)+(0.0515P)²+146.0663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1296
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7372
_reflns_number_total             7740
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04564a2.cif
_cod_data_source_block           shelxl_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1570497--1570509.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C42.95 H60.90 Cl1.95 F2 N4 O2 Pt'
_cod_database_code               1570508
_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.
;
_shelx_estimated_absorpt_t_min   0.794
_shelx_estimated_absorpt_t_max   0.909
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.44645(16) 0.5012(10) 0.1443(4) 0.0375(17) Uani 1 1 d . . . . .
H1 H 0.4455 0.4515 0.1038 0.045 Uiso 1 1 calc R U . . .
C2 C 0.46771(19) 0.5979(11) 0.1699(4) 0.050(2) Uani 1 1 d . . . . .
H2 H 0.4841 0.6271 0.1506 0.060 Uiso 1 1 calc R U . . .
C3 C 0.46095(16) 0.6457(10) 0.2294(4) 0.0413(19) Uani 1 1 d . . . . .
H3 H 0.4720 0.7138 0.2580 0.050 Uiso 1 1 calc R U . . .
C4 C 0.43531(16) 0.5766(8) 0.2397(3) 0.0303(15) Uani 1 1 d . . . . .
C5 C 0.41719(13) 0.5941(7) 0.2907(3) 0.0206(12) Uani 1 1 d . . . . .
C6 C 0.42783(13) 0.6808(7) 0.3444(3) 0.0227(13) Uani 1 1 d . . . . .
H6 H 0.4459 0.7284 0.3430 0.027 Uiso 1 1 calc R U . . .
C7 C 0.41474(13) 0.7052(7) 0.3999(3) 0.0205(12) Uani 1 1 d . . . . .
C8 C 0.43103(14) 0.7794(7) 0.4531(3) 0.0226(13) Uani 1 1 d . . . . .
C9 C 0.45809(14) 0.8470(8) 0.4593(3) 0.0269(14) Uani 1 1 d . . . . .
H9 H 0.4700 0.8591 0.4262 0.032 Uiso 1 1 calc R U . . .
C10 C 0.46456(14) 0.8936(8) 0.5228(3) 0.0275(14) Uani 1 1 d . . . . .
H10 H 0.4816 0.9428 0.5408 0.033 Uiso 1 1 calc R U . . .
C11 C 0.44147(15) 0.8547(7) 0.5545(3) 0.0272(14) Uani 1 1 d . . . . .
H11 H 0.4398 0.8725 0.5984 0.033 Uiso 1 1 calc R U . . .
C12 C 0.33772(15) 0.4074(8) 0.2230(3) 0.0258(14) Uani 1 1 d . . . . .
H12 H 0.3570 0.4019 0.2142 0.031 Uiso 1 1 calc R U . . .
C13 C 0.31668(16) 0.3485(8) 0.1788(3) 0.0327(16) Uani 1 1 d . . . . .
H13 H 0.3213 0.3039 0.1400 0.039 Uiso 1 1 calc R U . . .
C14 C 0.28920(16) 0.3558(9) 0.1919(3) 0.0361(17) Uani 1 1 d . . . . .
H14 H 0.2745 0.3143 0.1623 0.043 Uiso 1 1 calc R U . . .
C15 C 0.28249(15) 0.4233(8) 0.2482(4) 0.0313(16) Uani 1 1 d . . . . .
H15 H 0.2633 0.4300 0.2572 0.038 Uiso 1 1 calc R U . . .
C16 C 0.30458(14) 0.4813(7) 0.2914(3) 0.0250(14) Uani 1 1 d . . . . .
C17 C 0.30217(14) 0.5543(7) 0.3536(3) 0.0248(14) Uani 1 1 d . . . . .
C18 C 0.27699(15) 0.5895(8) 0.3790(3) 0.0291(15) Uani 1 1 d . . . . .
C19 C 0.27627(15) 0.6583(8) 0.4367(3) 0.0324(16) Uani 1 1 d . . . . .
H19 H 0.2588 0.6811 0.4530 0.039 Uiso 1 1 calc R U . . .
C20 C 0.30240(16) 0.6940(8) 0.4710(3) 0.0315(15) Uani 1 1 d . . . . .
C21 C 0.32813(14) 0.6621(7) 0.4494(3) 0.0235(13) Uani 1 1 d . . . . .
H21 H 0.3454 0.6852 0.4751 0.028 Uiso 1 1 calc R U . . .
C22 C 0.32837(13) 0.5954(7) 0.3894(3) 0.0194(12) Uani 1 1 d . . . . .
N1 N 0.33194(11) 0.4716(6) 0.2777(2) 0.0220(11) Uani 1 1 d . . . . .
N2 N 0.42709(12) 0.4883(7) 0.1863(3) 0.0287(12) Uani 1 1 d . . . . .
H2A H 0.4115 0.4317 0.1804 0.034 Uiso 1 1 calc R U . . .
N3 N 0.42169(11) 0.7871(6) 0.5121(2) 0.0225(11) Uani 1 1 d . . . . .
H3A H 0.4051 0.7527 0.5212 0.027 Uiso 1 1 calc R U . . .
O1 O 0.39283(9) 0.5277(5) 0.2823(2) 0.0244(9) Uani 1 1 d . . . . .
O2 O 0.38845(8) 0.6612(4) 0.40778(19) 0.0175(8) Uani 1 1 d . . . . .
F1 F 0.25164(9) 0.5550(5) 0.3441(2) 0.0416(11) Uani 1 1 d . . . . .
F2 F 0.30131(9) 0.7655(5) 0.52804(19) 0.0395(10) Uani 1 1 d . . . . .
Pt1 Pt 0.36158(2) 0.56239(3) 0.34176(2) 0.01938(11) Uani 1 1 d . . . . .
N4 N 0.13552(11) 0.3062(6) 0.4738(2) 0.0200(11) Uani 1 1 d . . . . .
C23 C 0.12549(13) 0.3983(7) 0.4137(3) 0.0215(13) Uani 1 1 d . . . . .
H23 H 0.1090 0.4630 0.4223 0.026 Uiso 1 1 calc R U . . .
H23A H 0.1409 0.4708 0.4048 0.026 Uiso 1 1 calc R U . . .
C24 C 0.11700(15) 0.3026(8) 0.3542(3) 0.0278(14) Uani 1 1 d . . . . .
H24 H 0.0981 0.2550 0.3567 0.033 Uiso 1 1 calc R U . . .
H24A H 0.1309 0.2170 0.3513 0.033 Uiso 1 1 calc R U . . .
C25 C 0.11596(15) 0.4063(8) 0.2943(3) 0.0287(15) Uani 1 1 d . . . . .
H25 H 0.1338 0.4680 0.2968 0.034 Uiso 1 1 calc R U . . .
H25A H 0.1156 0.3373 0.2565 0.034 Uiso 1 1 calc R U . . .
C26 C 0.09121(16) 0.5179(9) 0.2837(3) 0.0331(16) Uani 1 1 d . . . . .
H26 H 0.0921 0.5924 0.3198 0.040 Uiso 1 1 calc R U . . .
H26A H 0.0732 0.4581 0.2830 0.040 Uiso 1 1 calc R U . . .
C27 C 0.0909(2) 0.6094(9) 0.2216(4) 0.0423(19) Uani 1 1 d . . . . .
H27 H 0.1085 0.6705 0.2223 0.063 Uiso 1 1 calc R U . . .
H27A H 0.0745 0.6801 0.2168 0.063 Uiso 1 1 calc R U . . .
H27B H 0.0896 0.5362 0.1855 0.063 Uiso 1 1 calc R U . . .
C28 C 0.11255(13) 0.1965(7) 0.4924(3) 0.0227(13) Uani 1 1 d . . . . .
H28 H 0.1202 0.1394 0.5315 0.027 Uiso 1 1 calc R U . . .
H28A H 0.1085 0.1181 0.4580 0.027 Uiso 1 1 calc R U . . .
C29 C 0.08445(14) 0.2741(8) 0.5046(3) 0.0278(15) Uani 1 1 d . . . . .
H29 H 0.0882 0.3662 0.5328 0.033 Uiso 1 1 calc R U . . .
H29A H 0.0741 0.3098 0.4638 0.033 Uiso 1 1 calc R U . . .
C30 C 0.06663(14) 0.1544(8) 0.5363(4) 0.0296(15) Uani 1 1 d . . . . .
H30 H 0.0661 0.0556 0.5116 0.036 Uiso 1 1 calc R U . . .
H30A H 0.0759 0.1320 0.5798 0.036 Uiso 1 1 calc R U . . .
C31 C 0.03636(15) 0.2090(9) 0.5408(4) 0.0394(18) Uani 1 1 d . . . . .
H31 H 0.0369 0.3103 0.5638 0.047 Uiso 1 1 calc R U . . .
H31A H 0.0267 0.2261 0.4973 0.047 Uiso 1 1 calc R U . . .
C32 C 0.01959(17) 0.0920(10) 0.5752(5) 0.048(2) Uani 1 1 d . . . . .
H32 H 0.0195 -0.0093 0.5534 0.072 Uiso 1 1 calc R U . . .
H32A H 0.0000 0.1292 0.5753 0.072 Uiso 1 1 calc R U . . .
H32B H 0.0284 0.0801 0.6193 0.072 Uiso 1 1 calc R U . . .
C33 C 0.14414(15) 0.4263(7) 0.5249(3) 0.0220(13) Uani 1 1 d . . . . .
H33 H 0.1279 0.4984 0.5273 0.026 Uiso 1 1 calc R U . . .
H33A H 0.1600 0.4887 0.5112 0.026 Uiso 1 1 calc R U . . .
C34 C 0.15329(15) 0.3638(7) 0.5916(3) 0.0255(14) Uani 1 1 d . . . . .
H34 H 0.1678 0.2810 0.5896 0.031 Uiso 1 1 calc R U . . .
H34A H 0.1367 0.3176 0.6095 0.031 Uiso 1 1 calc R U . . .
C35 C 0.16555(14) 0.4969(7) 0.6340(3) 0.0248(13) Uani 1 1 d . . . . .
H35 H 0.1810 0.5478 0.6136 0.030 Uiso 1 1 calc R U . . .
H35A H 0.1505 0.5759 0.6374 0.030 Uiso 1 1 calc R U . . .
C36 C 0.17724(16) 0.4448(8) 0.7007(3) 0.0295(15) Uani 1 1 d . . . . .
H36 H 0.1916 0.3617 0.6976 0.035 Uiso 1 1 calc R U . . .
H36A H 0.1616 0.3998 0.7224 0.035 Uiso 1 1 calc R U . . .
C37 C 0.19080(17) 0.5792(8) 0.7405(3) 0.0335(16) Uani 1 1 d . . . . .
H37 H 0.2075 0.6174 0.7214 0.050 Uiso 1 1 calc R U . . .
H37A H 0.1967 0.5426 0.7840 0.050 Uiso 1 1 calc R U . . .
H37B H 0.1770 0.6643 0.7417 0.050 Uiso 1 1 calc R U . . .
C38 C 0.16040(13) 0.2013(7) 0.4636(3) 0.0206(12) Uani 1 1 d . . . . .
H38 H 0.1532 0.1129 0.4360 0.025 Uiso 1 1 calc R U . . .
H38A H 0.1680 0.1568 0.5054 0.025 Uiso 1 1 calc R U . . .
C39 C 0.18487(14) 0.2772(8) 0.4339(3) 0.0256(14) Uani 1 1 d . . . . .
H39 H 0.1906 0.3751 0.4570 0.031 Uiso 1 1 calc R U . . .
H39A H 0.1787 0.3038 0.3888 0.031 Uiso 1 1 calc R U . . .
C40 C 0.21006(14) 0.1643(8) 0.4377(3) 0.0283(14) Uani 1 1 d . . . . .
H40 H 0.2166 0.1420 0.4831 0.034 Uiso 1 1 calc R U . . .
H40A H 0.2038 0.0644 0.4170 0.034 Uiso 1 1 calc R U . . .
C41 C 0.23490(16) 0.2296(10) 0.4057(4) 0.0401(18) Uani 1 1 d . . . . .
H41 H 0.2286 0.2480 0.3600 0.048 Uiso 1 1 calc R U . . .
H41A H 0.2406 0.3318 0.4253 0.048 Uiso 1 1 calc R U . . .
C42 C 0.26060(17) 0.1212(11) 0.4115(4) 0.048(2) Uani 1 1 d . . . . .
H42 H 0.2675 0.1061 0.4566 0.071 Uiso 1 1 calc R U . . .
H42A H 0.2757 0.1680 0.3895 0.071 Uiso 1 1 calc R U . . .
H42B H 0.2551 0.0199 0.3920 0.071 Uiso 1 1 calc R U . . .
Cl1 Cl 0.37599(4) 0.67054(19) 0.59802(7) 0.0295(4) Uani 1 1 d . . . . .
Cl2 Cl 0.00614(16) 0.5278(7) 0.17667(17) 0.162(3) Uani 0.950(12) 1 d . . P A 1
C43 C 0.0046(8) 0.689(3) 0.2251(14) 0.244(19) Uani 0.950(12) 1 d . . P A 1
H43A H 0.0243 0.7292 0.2332 0.292 Uiso 0.950(12) 1 calc R U P A 1
H43B H -0.0064 0.7693 0.1988 0.292 Uiso 0.950(12) 1 calc R U P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0045 0.0022 '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'
Cl Cl 0.1812 0.2072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0231 0.0137 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0085 0.0044 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0146 0.0081 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -3.3179 10.3664 '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
N2 C1 C2 108.3(7) . . ?
C1 C2 C3 107.5(7) . . ?
C4 C3 C2 108.1(7) . . ?
N2 C4 C3 106.1(6) . . ?
N2 C4 C5 121.7(6) . . ?
C3 C4 C5 132.0(7) . . ?
O1 C5 C6 125.7(6) . . ?
O1 C5 C4 116.7(6) . . ?
C6 C5 C4 117.6(6) . . ?
C5 C6 C7 127.1(6) . . ?
O2 C7 C6 124.9(6) . . ?
O2 C7 C8 117.1(5) . . ?
C6 C7 C8 118.0(6) . . ?
N3 C8 C9 106.3(6) . . ?
N3 C8 C7 122.2(6) . . ?
C9 C8 C7 131.4(6) . . ?
C8 C9 C10 107.9(6) . . ?
C11 C10 C9 107.1(6) . . ?
N3 C11 C10 108.0(6) . . ?
N1 C12 C13 122.1(7) . . ?
C14 C13 C12 118.6(7) . . ?
C13 C14 C15 120.6(7) . . ?
C14 C15 C16 118.6(7) . . ?
N1 C16 C15 120.0(6) . . ?
N1 C16 C17 112.8(6) . . ?
C15 C16 C17 127.2(6) . . ?
C18 C17 C22 118.4(6) . . ?
C18 C17 C16 126.2(6) . . ?
C22 C17 C16 115.4(6) . . ?
C19 C18 F1 117.9(6) . . ?
C19 C18 C17 123.2(7) . . ?
F1 C18 C17 118.9(6) . . ?
C18 C19 C20 116.7(6) . . ?
F2 C20 C21 120.5(6) . . ?
F2 C20 C19 116.0(6) . . ?
C21 C20 C19 123.5(6) . . ?
C20 C21 C22 118.8(6) . . ?
C21 C22 C17 119.3(6) . . ?
C21 C22 Pt1 127.6(5) . . ?
C17 C22 Pt1 113.0(5) . . ?
C12 N1 C16 120.1(6) . . ?
C12 N1 Pt1 123.4(5) . . ?
C16 N1 Pt1 116.5(4) . . ?
C1 N2 C4 110.1(6) . . ?
C11 N3 C8 110.6(6) . . ?
C5 O1 Pt1 123.3(4) . . ?
C7 O2 Pt1 124.9(4) . . ?
O2 Pt1 C22 93.8(2) . . ?
O2 Pt1 N1 175.51(19) . . ?
C22 Pt1 N1 82.0(2) . . ?
O2 Pt1 O1 92.38(17) . . ?
C22 Pt1 O1 173.2(2) . . ?
N1 Pt1 O1 91.7(2) . . ?
C33 N4 C38 110.6(5) . . ?
C33 N4 C28 112.2(5) . . ?
C38 N4 C28 105.1(4) . . ?
C33 N4 C23 106.1(4) . . ?
C38 N4 C23 111.3(5) . . ?
C28 N4 C23 111.7(5) . . ?
C24 C23 N4 116.1(5) . . ?
C23 C24 C25 110.5(5) . . ?
C26 C25 C24 116.0(6) . . ?
C25 C26 C27 112.5(6) . . ?
N4 C28 C29 115.8(5) . . ?
C30 C29 C28 108.4(5) . . ?
C31 C30 C29 113.1(6) . . ?
C32 C31 C30 112.1(6) . . ?
N4 C33 C34 116.6(5) . . ?
C33 C34 C35 109.4(5) . . ?
C36 C35 C34 113.7(5) . . ?
C35 C36 C37 112.1(6) . . ?
N4 C38 C39 116.4(5) . . ?
C38 C39 C40 109.5(5) . . ?
C41 C40 C39 112.4(6) . . ?
C42 C41 C40 113.0(7) . . ?
C43 C43 Cl2 124.9(13) 2 . ?
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
C1 N2 1.349(9) . ?
C1 C2 1.365(12) . ?
C2 C3 1.391(11) . ?
C3 C4 1.388(11) . ?
C4 N2 1.375(9) . ?
C4 C5 1.456(9) . ?
C5 O1 1.278(8) . ?
C5 C6 1.399(9) . ?
C6 C7 1.400(9) . ?
C7 O2 1.328(7) . ?
C7 C8 1.435(9) . ?
C8 N3 1.369(8) . ?
C8 C9 1.397(9) . ?
C9 C10 1.398(10) . ?
C10 C11 1.384(10) . ?
C11 N3 1.349(9) . ?
C12 N1 1.333(9) . ?
C12 C13 1.380(10) . ?
C13 C14 1.361(11) . ?
C14 C15 1.389(11) . ?
C15 C16 1.397(10) . ?
C16 N1 1.361(8) . ?
C16 C17 1.469(10) . ?
C17 C18 1.393(10) . ?
C17 C22 1.421(9) . ?
C18 C19 1.356(11) . ?
C18 F1 1.367(8) . ?
C19 C20 1.394(10) . ?
C20 F2 1.355(8) . ?
C20 C21 1.374(10) . ?
C21 C22 1.389(9) . ?
C22 Pt1 1.978(6) . ?
N1 Pt1 1.992(5) . ?
O1 Pt1 2.065(4) . ?
O2 Pt1 1.967(4) . ?
N4 C33 1.510(8) . ?
N4 C38 1.514(8) . ?
N4 C28 1.520(8) . ?
N4 C23 1.522(8) . ?
C23 C24 1.514(9) . ?
C24 C25 1.539(9) . ?
C25 C26 1.507(10) . ?
C26 C27 1.525(10) . ?
C28 C29 1.533(8) . ?
C29 C30 1.526(9) . ?
C30 C31 1.519(9) . ?
C31 C32 1.512(10) . ?
C33 C34 1.521(8) . ?
C34 C35 1.521(9) . ?
C35 C36 1.519(9) . ?
C36 C37 1.521(10) . ?
C38 C39 1.522(8) . ?
C39 C40 1.528(9) . ?
C40 C41 1.525(10) . ?
C41 C42 1.522(11) . ?
Cl2 C43 1.72(3) . ?
C43 C43 1.18(4) 2 ?
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
N2 C1 C2 C3 -0.2(11) . . . . ?
C1 C2 C3 C4 0.1(11) . . . . ?
C2 C3 C4 N2 0.1(9) . . . . ?
C2 C3 C4 C5 -174.5(8) . . . . ?
N2 C4 C5 O1 -2.4(9) . . . . ?
C3 C4 C5 O1 171.5(8) . . . . ?
N2 C4 C5 C6 177.4(6) . . . . ?
C3 C4 C5 C6 -8.7(11) . . . . ?
O1 C5 C6 C7 3.4(11) . . . . ?
C4 C5 C6 C7 -176.4(6) . . . . ?
C5 C6 C7 O2 -7.0(10) . . . . ?
C5 C6 C7 C8 171.3(6) . . . . ?
O2 C7 C8 N3 8.4(8) . . . . ?
C6 C7 C8 N3 -170.0(6) . . . . ?
O2 C7 C8 C9 -175.5(6) . . . . ?
C6 C7 C8 C9 6.1(10) . . . . ?
N3 C8 C9 C10 0.3(7) . . . . ?
C7 C8 C9 C10 -176.3(6) . . . . ?
C8 C9 C10 C11 -0.2(7) . . . . ?
C9 C10 C11 N3 0.0(7) . . . . ?
N1 C12 C13 C14 -0.4(10) . . . . ?
C12 C13 C14 C15 1.0(11) . . . . ?
C13 C14 C15 C16 -1.0(10) . . . . ?
C14 C15 C16 N1 0.4(10) . . . . ?
C14 C15 C16 C17 -179.0(6) . . . . ?
N1 C16 C17 C18 175.6(6) . . . . ?
C15 C16 C17 C18 -5.0(10) . . . . ?
N1 C16 C17 C22 -2.5(8) . . . . ?
C15 C16 C17 C22 176.8(6) . . . . ?
C22 C17 C18 C19 -1.4(10) . . . . ?
C16 C17 C18 C19 -179.4(6) . . . . ?
C22 C17 C18 F1 177.9(5) . . . . ?
C16 C17 C18 F1 -0.1(10) . . . . ?
F1 C18 C19 C20 -179.2(6) . . . . ?
C17 C18 C19 C20 0.1(10) . . . . ?
C18 C19 C20 F2 178.8(6) . . . . ?
C18 C19 C20 C21 -0.5(10) . . . . ?
F2 C20 C21 C22 -177.0(6) . . . . ?
C19 C20 C21 C22 2.2(10) . . . . ?
C20 C21 C22 C17 -3.4(9) . . . . ?
C20 C21 C22 Pt1 171.4(5) . . . . ?
C18 C17 C22 C21 3.1(9) . . . . ?
C16 C17 C22 C21 -178.7(5) . . . . ?
C18 C17 C22 Pt1 -172.5(5) . . . . ?
C16 C17 C22 Pt1 5.8(7) . . . . ?
C13 C12 N1 C16 -0.2(10) . . . . ?
C13 C12 N1 Pt1 -178.5(5) . . . . ?
C15 C16 N1 C12 0.2(9) . . . . ?
C17 C16 N1 C12 179.6(5) . . . . ?
C15 C16 N1 Pt1 178.6(5) . . . . ?
C17 C16 N1 Pt1 -2.0(7) . . . . ?
C2 C1 N2 C4 0.3(9) . . . . ?
C3 C4 N2 C1 -0.2(8) . . . . ?
C5 C4 N2 C1 175.1(6) . . . . ?
C10 C11 N3 C8 0.3(7) . . . . ?
C9 C8 N3 C11 -0.4(7) . . . . ?
C7 C8 N3 C11 176.6(5) . . . . ?
C6 C5 O1 Pt1 9.2(8) . . . . ?
C4 C5 O1 Pt1 -171.0(4) . . . . ?
C6 C7 O2 Pt1 -3.3(8) . . . . ?
C8 C7 O2 Pt1 178.4(4) . . . . ?
C33 N4 C23 C24 177.1(5) . . . . ?
C38 N4 C23 C24 56.7(7) . . . . ?
C28 N4 C23 C24 -60.4(7) . . . . ?
N4 C23 C24 C25 -163.2(5) . . . . ?
C23 C24 C25 C26 -73.2(8) . . . . ?
C24 C25 C26 C27 -176.8(6) . . . . ?
C33 N4 C28 C29 60.6(7) . . . . ?
C38 N4 C28 C29 -179.1(5) . . . . ?
C23 N4 C28 C29 -58.3(7) . . . . ?
N4 C28 C29 C30 -167.8(6) . . . . ?
C28 C29 C30 C31 -170.5(6) . . . . ?
C29 C30 C31 C32 -177.2(7) . . . . ?
C38 N4 C33 C34 -63.1(7) . . . . ?
C28 N4 C33 C34 54.0(7) . . . . ?
C23 N4 C33 C34 176.2(5) . . . . ?
N4 C33 C34 C35 171.1(5) . . . . ?
C33 C34 C35 C36 -176.0(6) . . . . ?
C34 C35 C36 C37 176.8(6) . . . . ?
C33 N4 C38 C39 -68.3(7) . . . . ?
C28 N4 C38 C39 170.3(5) . . . . ?
C23 N4 C38 C39 49.3(7) . . . . ?
N4 C38 C39 C40 170.2(5) . . . . ?
C38 C39 C40 C41 177.1(6) . . . . ?
C39 C40 C41 C42 177.7(6) . . . . ?
