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#$Date: 2022-09-21 01:52:08 +0300 (Wed, 21 Sep 2022) $
#$Revision: 278015 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/13/7711308.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_7711308
loop_
_publ_author_name
'Hattori, Shingo'
'Nakano, Takumi'
'Kobayashi, Nanako'
'Konno, Yuri'
'Nishibori, Eiji'
'Galica, Tomasz'
'Shinozaki, Kazuteru'
_publ_section_title
;
 Luminescence color change of
 [3,4-difluoro-2,6-bis(5-methyl-2-pyridyl)phenyl-κ3N,C1,μ']cyanidoplatinum(II)
 by aggregation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02360A
_journal_year                    2022
_chemical_formula_sum            'C21 H15 Cl6.12 F2 N3 Pt'
_chemical_formula_weight         759.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-06-27 deposited with the CCDC.	2022-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.154(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7207(16)
_cell_length_b                   6.8784(6)
_cell_length_c                   28.022(2)
_cell_measurement_reflns_used    4258
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.0070
_cell_measurement_theta_min      1.4690
_cell_volume                     2585.3(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'PILATUS3 X CdTe 1M'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.24782
_diffrn_reflns_av_R_equivalents  0.1912
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            54743
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        8.551
_diffrn_reflns_theta_max         9.139
_diffrn_reflns_theta_min         1.457
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.371
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0797
_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)+(0.0619P)²+17.7918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.2085
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3916
_reflns_number_total             6133
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02360a2.cif
_cod_data_source_block           RT1
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7711308
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.56871(6) 0.2500 0.25891(3) 0.0640(3) Uani 1 2 d S T P . .
F1 F 0.5072(13) 0.2500 0.0673(5) 0.154(8) Uani 1 2 d S T P . .
F2 F 0.2251(11) 0.2500 0.1348(5) 0.115(5) Uani 1 2 d S T P . .
N1 N 0.7085(19) 0.2500 0.3645(8) 0.112(7) Uani 1 2 d S T P . .
N3 N 0.4441(15) 0.2500 0.2764(7) 0.087(5) Uani 1 2 d S T P . .
N5 N 0.6800(15) 0.2500 0.2192(7) 0.084(5) Uani 1 2 d S T P . .
C1 C 0.6620(15) 0.2500 0.3280(8) 0.070(5) Uani 1 2 d S T P . .
C2 C 0.7726(18) 0.2500 0.2358(8) 0.090(7) Uani 1 2 d S T P . .
H2 H 0.7942 0.2500 0.2696 0.108 Uiso 1 2 calc R U P . .
C3 C 0.847(2) 0.2500 0.2071(10) 0.112(9) Uani 1 2 d S T P . .
C4 C 0.952(2) 0.2500 0.2291(12) 0.171(18) Uani 1 2 d S T P . .
H4A H 0.9613 0.2290 0.2637 0.256 Uiso 0.5 1 calc . U P A -1
H4B H 0.9810 0.3730 0.2234 0.256 Uiso 0.5 1 calc . U P B -1
H4C H 0.9850 0.1480 0.2150 0.256 Uiso 0.5 1 calc . U P C -1
C5 C 0.813(2) 0.2500 0.1565(10) 0.143(14) Uani 1 2 d S T P . .
H5 H 0.8579 0.2500 0.1356 0.172 Uiso 1 2 calc R U P . .
C6 C 0.706(3) 0.2500 0.1373(11) 0.138(12) Uani 1 2 d S T P . .
H6 H 0.6819 0.2500 0.1037 0.165 Uiso 1 2 calc R U P . .
C7 C 0.641(2) 0.2500 0.1679(8) 0.101(8) Uani 1 2 d S T P . .
C8 C 0.535(2) 0.2500 0.1548(8) 0.085(6) Uani 1 2 d S T P . .
C9 C 0.4815(19) 0.2500 0.1929(9) 0.086(6) Uani 1 2 d S T P . .
C10 C 0.464(2) 0.2500 0.1073(9) 0.100(8) Uani 1 2 d S T P . .
C11 C 0.3697(19) 0.2500 0.1013(9) 0.090(6) Uani 1 2 d S T P . .
H11 H 0.3304 0.2500 0.0699 0.108 Uiso 1 2 calc R U P . .
C12 C 0.3241(17) 0.2500 0.1420(9) 0.092(7) Uani 1 2 d S T P . .
C13 C 0.3823(19) 0.2500 0.1897(8) 0.075(5) Uani 1 2 d S T P . .
C14 C 0.3533(13) 0.2500 0.2383(8) 0.069(5) Uani 1 2 d S T P . .
C15 C 0.2608(17) 0.2500 0.2452(9) 0.090(7) Uani 1 2 d S T P . .
H15 H 0.2085 0.2500 0.2180 0.108 Uiso 1 2 calc R U P . .
C16 C 0.2380(19) 0.2500 0.2924(11) 0.127(11) Uani 1 2 d S T P . .
H16 H 0.1730 0.2500 0.2972 0.153 Uiso 1 2 calc R U P . .
C17 C 0.322(2) 0.2500 0.3311(8) 0.094(7) Uani 1 2 d S T P . .
C18 C 0.307(2) 0.2500 0.3845(9) 0.112(9) Uani 1 2 d S T P . .
H18A H 0.3672 0.2914 0.4060 0.167 Uiso 0.5 1 calc R U P D -1
H18B H 0.2902 0.1211 0.3933 0.167 Uiso 0.5 1 calc R U P D -1
H18C H 0.2537 0.3375 0.3872 0.167 Uiso 0.5 1 calc R U P D -1
C19 C 0.4088(12) 0.2500 0.3224(8) 0.074(6) Uani 1 2 d S T P . .
H19 H 0.4596 0.2500 0.3502 0.089 Uiso 1 2 calc R U P . .
Pt2 Pt 0.50220(6) 0.7500 0.22494(3) 0.0646(3) Uani 1 2 d S T P . .
F3 F 0.7204(13) 0.7500 0.4024(5) 0.132(6) Uani 1 2 d S T P . .
F4 F 0.8940(11) 0.7500 0.2750(6) 0.141(6) Uani 1 2 d S T P . .
N4 N 0.4454(14) 0.7500 0.2875(6) 0.072(4) Uani 1 2 d S T P . .
N6 N 0.5987(13) 0.7500 0.1774(6) 0.077(4) Uani 1 2 d S T P . .
N20 N 0.2976(15) 0.7500 0.1448(8) 0.091(5) Uani 1 2 d S T P . .
C20 C 0.3709(16) 0.7500 0.1742(7) 0.065(5) Uani 1 2 d S T P . .
C21 C 0.352(2) 0.7500 0.2917(7) 0.089(7) Uani 1 2 d S T P . .
H21 H 0.3030 0.7500 0.2634 0.106 Uiso 1 2 calc R U P . .
C22 C 0.324(2) 0.7500 0.3353(10) 0.090(7) Uani 1 2 d S T P . .
C23 C 0.210(2) 0.7500 0.3357(9) 0.134(11) Uani 1 2 d S T P . .
H23A H 0.2000 0.7039 0.3667 0.202 Uiso 0.5 1 calc R U P E -1
H23B H 0.1750 0.6664 0.3102 0.202 Uiso 0.5 1 calc R U P E -1
H23C H 0.1839 0.8798 0.3303 0.202 Uiso 0.5 1 calc R U P E -1
C24 C 0.398(3) 0.7500 0.3769(9) 0.117(10) Uani 1 2 d S T P . .
H24 H 0.3822 0.7500 0.4075 0.141 Uiso 1 2 calc R U P . .
C25 C 0.496(2) 0.7500 0.3732(10) 0.097(7) Uani 1 2 d S T P . .
H25 H 0.5452 0.7500 0.4017 0.117 Uiso 1 2 calc R U P . .
C26 C 0.524(2) 0.7500 0.3292(7) 0.091(8) Uani 1 2 d S T P . .
C27 C 0.6273(15) 0.7500 0.3210(7) 0.066(5) Uani 1 2 d S T P . .
C28 C 0.6247(16) 0.7500 0.2720(8) 0.067(5) Uani 1 2 d S T P . .
C29 C 0.715(2) 0.7500 0.3550(8) 0.104(8) Uani 1 2 d S T P . .
C30 C 0.808(2) 0.7500 0.3387(10) 0.118(9) Uani 1 2 d S T P . .
H30 H 0.8692 0.7500 0.3606 0.141 Uiso 1 2 calc R U P . .
C31 C 0.8015(19) 0.7500 0.2884(10) 0.092(7) Uani 1 2 d S T P . .
C32 C 0.7149(19) 0.7500 0.2534(9) 0.091(7) Uani 1 2 d S T P . .
C33 C 0.694(2) 0.7500 0.2016(8) 0.098(8) Uani 1 2 d S T P . .
C34 C 0.7708(16) 0.7500 0.1726(10) 0.106(9) Uani 1 2 d S T P . .
H34 H 0.8382 0.7500 0.1872 0.127 Uiso 1 2 calc R U P . .
C35 C 0.739(2) 0.7500 0.1232(10) 0.135(13) Uani 1 2 d S T P . .
H35 H 0.7881 0.7500 0.1046 0.162 Uiso 1 2 calc R U P . .
C36 C 0.639(2) 0.7500 0.0981(9) 0.121(10) Uani 1 2 d S T P . .
C37 C 0.606(3) 0.7500 0.0441(12) 0.19(2) Uani 1 2 d S T P . .
H37A H 0.5792 0.8751 0.0334 0.292 Uiso 0.5 1 calc . U P F -1
H37B H 0.5560 0.6522 0.0344 0.292 Uiso 0.5 1 calc . U P G -1
H37C H 0.6622 0.7227 0.0296 0.292 Uiso 0.5 1 calc . U P H -1
C38 C 0.5731(18) 0.7500 0.1294(7) 0.090(7) Uani 1 2 d S T P . .
H38 H 0.5053 0.7500 0.1154 0.108 Uiso 1 2 calc R U P . .
Cl1 Cl 0.7313(17) 0.439(2) 0.5058(4) 0.383(11) Uani 1 1 d . . . . .
Cl2 Cl 0.5680(13) 0.2500 0.4731(6) 0.42(2) Uani 1 2 d S T P . .
C39 C 0.684(4) 0.2500 0.4747(11) 0.23(3) Uani 1 2 d S T P . .
H39 H 0.6986 0.2500 0.4419 0.270 Uiso 1 2 calc R U P . .
C40 C 0.953(2) 0.2500 0.4038(12) 0.150(14) Uani 1 2 d S T P . .
H40 H 0.8801 0.2500 0.3952 0.180 Uiso 0.73(3) 2 calc R U P I 1
H40A H 0.8836 0.2500 0.3860 0.180 Uiso 0.27(3) 2 calc R U P I 2
Cl5 Cl 0.983(3) 0.430(5) 0.4427(10) 0.363(18) Uani 0.73(3) 1 d . . P I 1
Cl6 Cl 0.987(2) 0.2500 0.3541(9) 0.43(4) Uani 0.73(3) 2 d S T P I 1
Cl4 Cl 0.961(11) 0.2500 0.455(5) 0.61(17) Uani 0.27(3) 2 d S T P I 2
Cl7 Cl 1.0221(19) 0.452(5) 0.387(2) 0.32(5) Uani 0.40(5) 1 d . . P I 2
C41 C 0.078(2) 0.7500 0.1407(15) 0.29(5) Uani 1 2 d S T P . .
H41 H 0.1467 0.7500 0.1365 0.344 Uiso 1 2 calc R U P J 1
Cl10 Cl 0.0154(7) 0.546(2) 0.1128(3) 0.230(5) Uani 1 1 d . . . K 1
Cl11 Cl 0.0751(9) 0.7500 0.2027(4) 0.228(7) Uani 1 2 d S T P K 1
C42 C 0.222(3) 0.7500 0.0288(10) 0.23(3) Uani 1 2 d S T P . .
H42 H 0.2340 0.7500 0.0645 0.272 Uiso 1 2 calc R U P L 1
Cl8 Cl 0.3314(9) 0.7500 0.0122(4) 0.225(7) Uani 1 2 d S T P M 1
Cl9 Cl 0.1523(7) 0.541(2) 0.0069(4) 0.291(7) Uani 1 1 d . . . N 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0022 0.0001 '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 -0.0060 0.0181 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F -0.0055 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N -0.0036 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.9082 1.4251 '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
N3 Pt1 C9 80.7(9) . . ?
N3 Pt1 N5 163.1(8) . . ?
C9 Pt1 N5 82.4(9) . . ?
N3 Pt1 C1 99.9(8) . . ?
C9 Pt1 C1 179.3(9) . . ?
N5 Pt1 C1 97.0(8) . . ?
C14 N3 C19 104.7(16) . . ?
C14 N3 Pt1 119.5(14) . . ?
C19 N3 Pt1 135.8(14) . . ?
C2 N5 C7 121(2) . . ?
C2 N5 Pt1 127.0(17) . . ?
C7 N5 Pt1 112.5(16) . . ?
N1 C1 Pt1 178(2) . . ?
N5 C2 C3 125(2) . . ?
N5 C2 H2 117.3 . . ?
C3 C2 H2 117.3 . . ?
C5 C3 C2 116(2) . . ?
C5 C3 C4 122(2) . . ?
C2 C3 C4 122(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 C6 118(2) . . ?
C3 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C7 C6 C5 121(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 N5 119(3) . . ?
C6 C7 C8 128(2) . . ?
N5 C7 C8 114(2) . . ?
C9 C8 C7 118(2) . . ?
C9 C8 C10 110(2) . . ?
C7 C8 C10 132(2) . . ?
C13 C9 C8 129(2) . . ?
C13 C9 Pt1 117.8(18) . . ?
C8 C9 Pt1 113.4(19) . . ?
C11 C10 F1 119(2) . . ?
C11 C10 C8 125(2) . . ?
F1 C10 C8 115(2) . . ?
C10 C11 C12 120(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
F2 C12 C13 120(2) . . ?
F2 C12 C11 119(2) . . ?
C13 C12 C11 121(2) . . ?
C9 C13 C12 115(2) . . ?
C9 C13 C14 113(2) . . ?
C12 C13 C14 131(2) . . ?
C15 C14 N3 126(2) . . ?
C15 C14 C13 125(2) . . ?
N3 C14 C13 108.5(16) . . ?
C14 C15 C16 123(2) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C17 C16 C15 114(2) . . ?
C17 C16 H16 122.8 . . ?
C15 C16 H16 122.8 . . ?
C19 C17 C16 120(2) . . ?
C19 C17 C18 121(2) . . ?
C16 C17 C18 119(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 N3 132(2) . . ?
C17 C19 H19 114.1 . . ?
N3 C19 H19 114.1 . . ?
C28 Pt2 C20 179.8(8) . . ?
C28 Pt2 N4 81.2(8) . . ?
C20 Pt2 N4 99.0(7) . . ?
C28 Pt2 N6 81.7(8) . . ?
C20 Pt2 N6 98.1(7) . . ?
N4 Pt2 N6 162.9(7) . . ?
C21 N4 C26 121(2) . . ?
C21 N4 Pt2 128.9(15) . . ?
C26 N4 Pt2 110.1(15) . . ?
C38 N6 C33 123(2) . . ?
C38 N6 Pt2 126.1(15) . . ?
C33 N6 Pt2 111.4(15) . . ?
N20 C20 Pt2 178.8(17) . . ?
N4 C21 C22 124(2) . . ?
N4 C21 H21 118.2 . . ?
C22 C21 H21 118.2 . . ?
C21 C22 C24 117(3) . . ?
C21 C22 C23 119(3) . . ?
C24 C22 C23 124(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C22 120(2) . . ?
C25 C24 H24 120.0 . . ?
C22 C24 H24 120.0 . . ?
C24 C25 C26 122(3) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 N4 116(3) . . ?
C25 C26 C27 127(2) . . ?
N4 C26 C27 117.4(17) . . ?
C28 C27 C29 122(2) . . ?
C28 C27 C26 109.3(18) . . ?
C29 C27 C26 129(2) . . ?
C27 C28 C32 121(2) . . ?
C27 C28 Pt2 121.9(16) . . ?
C32 C28 Pt2 116.6(16) . . ?
F3 C29 C27 123(3) . . ?
F3 C29 C30 117(2) . . ?
C27 C29 C30 119(2) . . ?
C31 C30 C29 117(2) . . ?
C31 C30 H30 121.7 . . ?
C29 C30 H30 121.7 . . ?
C32 C31 C30 126(3) . . ?
C32 C31 F4 120(2) . . ?
C30 C31 F4 114(2) . . ?
C31 C32 C33 133(3) . . ?
C31 C32 C28 115(2) . . ?
C33 C32 C28 112(2) . . ?
N6 C33 C32 119(3) . . ?
N6 C33 C34 117(2) . . ?
C32 C33 C34 124(3) . . ?
C35 C34 C33 117(2) . . ?
C35 C34 H34 121.4 . . ?
C33 C34 H34 121.4 . . ?
C34 C35 C36 125(2) . . ?
C34 C35 H35 117.4 . . ?
C36 C35 H35 117.4 . . ?
C38 C36 C35 112(2) . . ?
C38 C36 C37 123(3) . . ?
C35 C36 C37 124(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6 C38 C36 125(2) . . ?
N6 C38 H38 117.4 . . ?
C36 C38 H38 117.4 . . ?
Cl2 C39 Cl1 107.4(19) . . ?
Cl2 C39 Cl1 107.4(19) . 4_565 ?
Cl1 C39 Cl1 107(3) . 4_565 ?
Cl2 C39 H39 111.7 . . ?
Cl1 C39 H39 111.7 . . ?
Cl1 C39 H39 111.7 4_565 . ?
Cl6 C40 Cl5 121(2) . 4_565 ?
Cl6 C40 Cl5 121(2) . . ?
Cl5 C40 Cl5 98(3) 4_565 . ?
Cl4 C40 Cl7 109(4) . . ?
Cl4 C40 Cl7 109(4) . 4_565 ?
Cl7 C40 Cl7 101(3) . 4_565 ?
Cl6 C40 H40 105.3 . . ?
Cl5 C40 H40 105.3 4_565 . ?
Cl5 C40 H40 105.3 . . ?
Cl4 C40 H40A 112.3 . . ?
Cl7 C40 H40A 112.3 . . ?
Cl7 C40 H40A 112.3 4_565 . ?
Cl10 C41 Cl10 107(2) . 4_575 ?
Cl10 C41 Cl11 109.7(14) . . ?
Cl10 C41 Cl11 109.7(14) 4_575 . ?
Cl10 C41 H41 110.0 . . ?
Cl10 C41 H41 110.0 4_575 . ?
Cl11 C41 H41 110.0 . . ?
Cl8 C42 Cl9 111.0(13) . . ?
Cl8 C42 Cl9 111.0(13) . 4_575 ?
Cl9 C42 Cl9 109.3(19) . 4_575 ?
Cl8 C42 H42 108.5 . . ?
Cl9 C42 H42 108.5 . . ?
Cl9 C42 H42 108.5 4_575 . ?
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 N3 1.88(2) . ?
Pt1 C9 1.98(2) . ?
Pt1 N5 2.07(2) . ?
Pt1 C1 2.08(2) . ?
F1 C10 1.37(3) . ?
F2 C12 1.33(3) . ?
N1 C1 1.08(3) . ?
N3 C14 1.46(3) . ?
N3 C19 1.47(3) . ?
N5 C2 1.26(3) . ?
N5 C7 1.42(3) . ?
C2 C3 1.43(3) . ?
C2 H2 0.9300 . ?
C3 C5 1.40(3) . ?
C3 C4 1.44(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.45(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.36(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.43(3) . ?
C8 C9 1.41(3) . ?
C8 C10 1.47(3) . ?
C9 C13 1.34(3) . ?
C10 C11 1.27(3) . ?
C11 C12 1.41(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.41(3) . ?
C13 C14 1.50(3) . ?
C14 C15 1.32(3) . ?
C15 C16 1.42(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.41(3) . ?
C16 H16 0.9300 . ?
C17 C19 1.27(3) . ?
C17 C18 1.55(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9300 . ?
Pt2 C28 1.91(2) . ?
Pt2 C20 2.05(2) . ?
Pt2 N4 2.064(16) . ?
Pt2 N6 2.066(18) . ?
F3 C29 1.32(3) . ?
F4 C31 1.40(3) . ?
N4 C21 1.30(3) . ?
N4 C26 1.41(3) . ?
N6 C38 1.32(2) . ?
N6 C33 1.34(3) . ?
N20 C20 1.16(3) . ?
C21 C22 1.36(3) . ?
C21 H21 0.9300 . ?
C22 C24 1.38(4) . ?
C22 C23 1.57(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.36(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.37(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.49(3) . ?
C27 C28 1.36(3) . ?
C27 C29 1.37(3) . ?
C28 C32 1.44(3) . ?
C29 C30 1.44(4) . ?
C30 C31 1.39(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.37(3) . ?
C32 C33 1.42(3) . ?
C33 C34 1.46(3) . ?
C34 C35 1.36(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.41(3) . ?
C35 H35 0.9300 . ?
C36 C38 1.39(3) . ?
C36 C37 1.48(4) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38 0.9300 . ?
Cl1 C39 1.62(3) . ?
Cl2 C39 1.59(5) . ?
C39 Cl1 1.62(3) 4_565 ?
C39 H39 0.9800 . ?
C40 Cl4 1.40(12) . ?
C40 Cl6 1.56(4) . ?
C40 Cl5 1.65(3) 4_565 ?
C40 Cl5 1.65(3) . ?
C40 Cl7 1.79(3) . ?
C40 Cl7 1.79(3) 4_565 ?
C40 H40 0.9800 . ?
C40 H40A 0.9800 . ?
C41 Cl10 1.74(2) . ?
C41 Cl10 1.74(2) 4_575 ?
C41 Cl11 1.74(4) . ?
C41 H41 0.9800 . ?
C42 Cl8 1.66(4) . ?
C42 Cl9 1.76(2) . ?
C42 Cl9 1.76(2) 4_575 ?
C42 H42 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
C9 Pt1 N3 C14 0.000(2) . . . . ?
N5 Pt1 N3 C14 0.000(7) . . . . ?
C1 Pt1 N3 C14 180.000(2) . . . . ?
C9 Pt1 N3 C19 180.000(3) . . . . ?
N5 Pt1 N3 C19 180.000(5) . . . . ?
C1 Pt1 N3 C19 0.000(4) . . . . ?
C7 N5 C2 C3 0.000(5) . . . . ?
Pt1 N5 C2 C3 180.000(3) . . . . ?
N5 C2 C3 C5 0.000(5) . . . . ?
N5 C2 C3 C4 180.000(5) . . . . ?
C2 C3 C5 C6 0.000(4) . . . . ?
C4 C3 C5 C6 180.000(4) . . . . ?
C3 C5 C6 C7 0.000(4) . . . . ?
C5 C6 C7 N5 0.000(4) . . . . ?
C5 C6 C7 C8 180.000(3) . . . . ?
C2 N5 C7 C6 0.000(4) . . . . ?
Pt1 N5 C7 C6 180.000(3) . . . . ?
C2 N5 C7 C8 180.000(3) . . . . ?
Pt1 N5 C7 C8 0.000(3) . . . . ?
C6 C7 C8 C9 180.000(3) . . . . ?
N5 C7 C8 C9 0.000(3) . . . . ?
C6 C7 C8 C10 0.000(4) . . . . ?
N5 C7 C8 C10 180.000(3) . . . . ?
C7 C8 C9 C13 180.000(3) . . . . ?
C10 C8 C9 C13 0.000(3) . . . . ?
C7 C8 C9 Pt1 0.000(3) . . . . ?
C10 C8 C9 Pt1 180.000(1) . . . . ?
C9 C8 C10 C11 0.000(3) . . . . ?
C7 C8 C10 C11 180.000(3) . . . . ?
C9 C8 C10 F1 180.000(3) . . . . ?
C7 C8 C10 F1 0.000(3) . . . . ?
F1 C10 C11 C12 180.000(2) . . . . ?
C8 C10 C11 C12 0.000(3) . . . . ?
C10 C11 C12 F2 180.000(2) . . . . ?
C10 C11 C12 C13 0.000(3) . . . . ?
C8 C9 C13 C12 0.000(4) . . . . ?
Pt1 C9 C13 C12 180.000(3) . . . . ?
C8 C9 C13 C14 180.000(3) . . . . ?
Pt1 C9 C13 C14 0.000(3) . . . . ?
F2 C12 C13 C9 180.000(3) . . . . ?
C11 C12 C13 C9 0.000(3) . . . . ?
F2 C12 C13 C14 0.000(4) . . . . ?
C11 C12 C13 C14 180.000(3) . . . . ?
C19 N3 C14 C15 0.000(4) . . . . ?
Pt1 N3 C14 C15 180.000(4) . . . . ?
C19 N3 C14 C13 180.000(3) . . . . ?
Pt1 N3 C14 C13 0.000(3) . . . . ?
C9 C13 C14 C15 180.000(4) . . . . ?
C12 C13 C14 C15 0.000(4) . . . . ?
C9 C13 C14 N3 0.000(3) . . . . ?
C12 C13 C14 N3 180.000(3) . . . . ?
N3 C14 C15 C16 0.000(6) . . . . ?
C13 C14 C15 C16 180.000(4) . . . . ?
C14 C15 C16 C17 0.000(6) . . . . ?
C15 C16 C17 C19 0.000(5) . . . . ?
C15 C16 C17 C18 180.000(5) . . . . ?
C16 C17 C19 N3 0.000(6) . . . . ?
C18 C17 C19 N3 180.000(6) . . . . ?
C14 N3 C19 C17 0.000(6) . . . . ?
Pt1 N3 C19 C17 180.000(6) . . . . ?
C26 N4 C21 C22 0.000(7) . . . . ?
Pt2 N4 C21 C22 180.000(6) . . . . ?
N4 C21 C22 C24 0.000(8) . . . . ?
N4 C21 C22 C23 180.000(6) . . . . ?
C21 C22 C24 C25 0.000(8) . . . . ?
C23 C22 C24 C25 180.000(7) . . . . ?
C22 C24 C25 C26 0.000(10) . . . . ?
C24 C25 C26 N4 0.000(8) . . . . ?
C24 C25 C26 C27 180.000(7) . . . . ?
C21 N4 C26 C25 0.000(7) . . . . ?
Pt2 N4 C26 C25 180.000(5) . . . . ?
C21 N4 C26 C27 180.000(4) . . . . ?
Pt2 N4 C26 C27 0.000(4) . . . . ?
C25 C26 C27 C28 180.000(6) . . . . ?
N4 C26 C27 C28 0.000(5) . . . . ?
C25 C26 C27 C29 0.000(8) . . . . ?
N4 C26 C27 C29 180.000(6) . . . . ?
C29 C27 C28 C32 0.000(5) . . . . ?
C26 C27 C28 C32 180.000(4) . . . . ?
C29 C27 C28 Pt2 180.000(4) . . . . ?
C26 C27 C28 Pt2 0.000(4) . . . . ?
C28 C27 C29 F3 180.000(4) . . . . ?
C26 C27 C29 F3 0.000(7) . . . . ?
C28 C27 C29 C30 0.000(7) . . . . ?
C26 C27 C29 C30 180.000(5) . . . . ?
F3 C29 C30 C31 180.000(6) . . . . ?
C27 C29 C30 C31 0.000(7) . . . . ?
C29 C30 C31 C32 0.000(7) . . . . ?
C29 C30 C31 F4 180.000(5) . . . . ?
C30 C31 C32 C33 180.000(6) . . . . ?
F4 C31 C32 C33 0.000(6) . . . . ?
C30 C31 C32 C28 0.000(6) . . . . ?
F4 C31 C32 C28 180.000(4) . . . . ?
C27 C28 C32 C31 0.000(5) . . . . ?
Pt2 C28 C32 C31 180.000(4) . . . . ?
C27 C28 C32 C33 180.000(4) . . . . ?
Pt2 C28 C32 C33 0.000(4) . . . . ?
C38 N6 C33 C32 180.000(3) . . . . ?
Pt2 N6 C33 C32 0.000(3) . . . . ?
C38 N6 C33 C34 0.000(4) . . . . ?
Pt2 N6 C33 C34 180.000(2) . . . . ?
C31 C32 C33 N6 180.000(4) . . . . ?
C28 C32 C33 N6 0.000(4) . . . . ?
C31 C32 C33 C34 0.000(7) . . . . ?
C28 C32 C33 C34 180.000(4) . . . . ?
N6 C33 C34 C35 0.000(3) . . . . ?
C32 C33 C34 C35 180.000(4) . . . . ?
C33 C34 C35 C36 0.000(3) . . . . ?
C34 C35 C36 C38 0.000(3) . . . . ?
C34 C35 C36 C37 180.000(3) . . . . ?
C33 N6 C38 C36 0.000(3) . . . . ?
Pt2 N6 C38 C36 180.000(2) . . . . ?
C35 C36 C38 N6 0.000(3) . . . . ?
C37 C36 C38 N6 180.000(2) . . . . ?
