#------------------------------------------------------------------------------
#$Date: 2020-04-05 14:16:20 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250381 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/73/1557361.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_1557361
loop_
_publ_author_name
'Kolari, Kalle'
'Bulatov, Evgeny'
'Tatikonda, Rajendhraprasad'
'Bertula, Kia'
'Kalenius, Elina'
'Nonappa, ?'
'Haukka, Matti'
_publ_section_title
;
 Self-healing, luminescent metallogelation driven by synergistic
 metallophilic and fluorine-fluorine interactions.
;
_journal_issue                   11
_journal_name_full               'Soft matter'
_journal_page_first              2795
_journal_page_last               2802
_journal_paper_doi               10.1039/c9sm02186h
_journal_volume                  16
_journal_year                    2020
_chemical_formula_moiety         'C26 H16 Cl F17 N3 O Pt, 2(C2 H6 O), Cl'
_chemical_formula_sum            'C30 H28 Cl2 F17 N3 O3 Pt'
_chemical_formula_weight         1067.54
_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_method           SHELXL-2017/1
_audit_update_record
;
2019-08-23 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                96.026(4)
_cell_angle_beta                 90.715(4)
_cell_angle_gamma                98.636(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4767(3)
_cell_length_b                   11.6730(4)
_cell_length_c                   21.5145(12)
_cell_measurement_reflns_used    4696
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.5360
_cell_measurement_theta_min      3.7600
_cell_volume                     1845.38(14)
_computing_cell_refinement
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_collection
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_molecular_graphics
'CrystaMaker X (CrystalMaker Software ltd., 2019)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2017)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0900
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14344
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_min         3.500
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.070
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_description       plate
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.017
_refine_diff_density_max         1.395
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         6981
_refine_ls_number_restraints     179
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0530
_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)+(0.0470P)²+4.6080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1166
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5663
_reflns_number_total             6981
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sm02186h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1557361--1557362.cif.'
_cod_database_code               1557361
_shelx_shelxl_version_number     2017/1
_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   0.571
_shelx_estimated_absorpt_t_max   0.934
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 -0.28994(4) 0.50691(2) 0.46937(2) 0.02091(11) Uani 1 1 d . . . . .
Cl1 Cl -0.3948(2) 0.51494(16) 0.36871(10) 0.0280(5) Uani 1 1 d . . . . .
F1 F 0.4879(9) 0.4158(5) 0.8783(3) 0.075(2) Uani 1 1 d . . . . .
F2 F 0.3234(9) 0.5405(6) 0.9177(3) 0.073(2) Uani 1 1 d . . . . .
F3 F 0.5428(9) 0.7143(5) 0.8726(3) 0.0691(19) Uani 1 1 d . . . . .
F4 F 0.7060(8) 0.5924(7) 0.8282(3) 0.078(2) Uani 1 1 d . . . . .
F5 F 0.7824(12) 0.5233(5) 0.9391(4) 0.110(3) Uani 1 1 d . . . . .
F6 F 0.6074(9) 0.6284(7) 0.9849(3) 0.089(2) Uani 1 1 d . . . . .
O1 O 0.0004(7) 0.4917(4) 0.7279(3) 0.0284(13) Uani 1 1 d . . . . .
N1 N -0.2411(8) 0.3409(5) 0.4598(3) 0.0187(14) Uani 1 1 d . . . . .
N2 N -0.2004(7) 0.4993(5) 0.5531(3) 0.0184(14) Uani 1 1 d . . . . .
N3 N -0.3060(8) 0.6718(5) 0.5055(3) 0.0252(15) Uani 1 1 d . . . . .
C1 C -0.2611(10) 0.2661(6) 0.4070(4) 0.0242(18) Uani 1 1 d . . . . .
H1 H -0.307475 0.289674 0.369832 0.029 Uiso 1 1 calc R U . . .
C2 C -0.2147(10) 0.1547(7) 0.4063(4) 0.028(2) Uani 1 1 d . . . . .
H2 H -0.229101 0.102734 0.368850 0.034 Uiso 1 1 calc R U . . .
C3 C -0.1478(10) 0.1204(6) 0.4601(4) 0.0258(19) Uani 1 1 d . . . . .
H3 H -0.114615 0.044958 0.459985 0.031 Uiso 1 1 calc R U . . .
C4 C -0.1291(9) 0.1969(6) 0.5148(4) 0.0243(18) Uani 1 1 d . . . . .
H4 H -0.086043 0.173317 0.552510 0.029 Uiso 1 1 calc R U . . .
C5 C -0.1737(9) 0.3074(6) 0.5138(4) 0.0208(18) Uani 1 1 d . . . . .
C6 C -0.1527(9) 0.3971(6) 0.5675(4) 0.0216(17) Uani 1 1 d . . . . .
C7 C -0.0879(10) 0.3887(6) 0.6265(4) 0.0230(18) Uani 1 1 d . . . . .
H7 H -0.056474 0.317450 0.637518 0.028 Uiso 1 1 calc R U . . .
C8 C -0.0692(10) 0.4883(7) 0.6701(4) 0.0245(18) Uani 1 1 d . . . . .
C9 C -0.1203(9) 0.5915(6) 0.6546(4) 0.0219(17) Uani 1 1 d . . . . .
H9 H -0.107986 0.658696 0.684239 0.026 Uiso 1 1 calc R U . . .
C10 C -0.1884(9) 0.5943(6) 0.5958(4) 0.0207(17) Uani 1 1 d . . . . .
C11 C -0.2538(10) 0.6930(6) 0.5678(4) 0.0242(19) Uani 1 1 d . . . . .
C12 C -0.2592(10) 0.8003(6) 0.6013(4) 0.028(2) Uani 1 1 d . . . . .
H12 H -0.222588 0.815003 0.644184 0.034 Uiso 1 1 calc R U . . .
C13 C -0.3214(11) 0.8872(7) 0.5693(5) 0.034(2) Uani 1 1 d . . . . .
H13 H -0.328042 0.961628 0.590897 0.041 Uiso 1 1 calc R U . . .
C14 C -0.3717(10) 0.8646(7) 0.5076(5) 0.031(2) Uani 1 1 d . . . . .
H14 H -0.412858 0.923270 0.486136 0.037 Uiso 1 1 calc R U . . .
C15 C -0.3628(9) 0.7562(6) 0.4765(4) 0.0246(18) Uani 1 1 d . . . . .
H15 H -0.397735 0.741202 0.433417 0.030 Uiso 1 1 calc R U . . .
C16 C 0.0633(12) 0.3863(7) 0.7451(4) 0.033(2) Uani 1 1 d . . . . .
H16A H 0.149316 0.360086 0.714032 0.040 Uiso 1 1 calc R U . . .
H16B H -0.040258 0.322981 0.746331 0.040 Uiso 1 1 calc R U . . .
C17 C 0.1542(11) 0.4158(7) 0.8080(4) 0.034(2) Uani 1 1 d . . . . .
H17A H 0.184118 0.343391 0.822967 0.040 Uiso 1 1 calc R U . . .
H17B H 0.068469 0.447184 0.837467 0.040 Uiso 1 1 calc R U . . .
C18 C 0.3271(12) 0.5044(7) 0.8090(4) 0.038(2) Uani 1 1 d . . . . .
H18A H 0.404435 0.480086 0.774576 0.046 Uiso 1 1 calc R U . . .
H18B H 0.295094 0.581243 0.801767 0.046 Uiso 1 1 calc R U . . .
C19 C 0.4308(13) 0.5158(8) 0.8693(4) 0.040(2) Uani 1 1 d . . . . .
C20 C 0.6002(13) 0.6105(8) 0.8768(5) 0.041(2) Uani 1 1 d . . . . .
C21 C 0.7134(13) 0.6205(8) 0.9371(5) 0.041(2) Uani 1 1 d . . . . .
C22 C 0.8708(14) 0.7208(9) 0.9477(5) 0.050(3) Uani 1 1 d . . . . .
C23 C 0.9799(15) 0.7338(9) 1.0068(5) 0.054(3) Uani 1 1 d . . . . .
Cl2 Cl 0.0690(3) 0.11193(17) 0.65127(10) 0.0333(5) Uani 1 1 d . . . . .
O2 O 0.4879(8) 0.1137(6) 0.6351(3) 0.0448(16) Uani 1 1 d . . . . .
H2A H 0.376349 0.114832 0.638533 0.067 Uiso 1 1 calc R U . . .
C27 C 0.5722(13) 0.1318(9) 0.6950(5) 0.048(3) Uani 1 1 d . . . . .
H27A H 0.703956 0.132522 0.690470 0.058 Uiso 1 1 calc R U . . .
H27B H 0.525792 0.065741 0.718634 0.058 Uiso 1 1 calc R U . . .
C28 C 0.5416(13) 0.2440(8) 0.7321(5) 0.048(3) Uani 1 1 d . . . . .
H28A H 0.598315 0.310301 0.711204 0.071 Uiso 1 1 calc R U . . .
H28B H 0.595148 0.248470 0.774227 0.071 Uiso 1 1 calc R U . . .
H28C H 0.411306 0.245935 0.734859 0.071 Uiso 1 1 calc R U . . .
O3 O -0.0185(12) 0.8926(6) 0.7246(4) 0.063(2) Uani 1 1 d . . . . .
H3A H -0.009316 0.954996 0.707797 0.094 Uiso 1 1 calc R U . . .
C29 C 0.087(2) 0.9116(12) 0.7819(7) 0.100(5) Uani 1 1 d . . . . .
H29A H 0.005385 0.907937 0.817626 0.120 Uiso 1 1 calc R U . . .
H29B H 0.159571 0.990496 0.785457 0.120 Uiso 1 1 calc R U . . .
C30 C 0.208(2) 0.8263(13) 0.7850(7) 0.095(5) Uani 1 1 d . . . . .
H30A H 0.297982 0.835569 0.752577 0.143 Uiso 1 1 calc R U . . .
H30B H 0.137725 0.747770 0.778366 0.143 Uiso 1 1 calc R U . . .
H30C H 0.268915 0.837590 0.826230 0.143 Uiso 1 1 calc R U . . .
C24 C 1.1339(18) 0.8247(10) 1.0249(6) 0.068(4) Uani 1 1 d . . . . .
C25A C 1.279(3) 0.8232(19) 1.0670(10) 0.052(4) Uani 0.5 1 d D U P A 1
F7A F 0.848(2) 0.8128(10) 0.9262(8) 0.064(3) Uani 0.5 1 d . U P B 1
F8A F 1.0093(18) 0.6790(13) 0.9066(6) 0.073(3) Uani 0.5 1 d . U P B 1
F9A F 1.1116(19) 0.6571(12) 0.9770(7) 0.083(3) Uani 0.5 1 d D U P B 1
F10A F 0.9154(18) 0.6722(15) 1.0496(6) 0.068(3) Uani 0.5 1 d D U P B 1
F11A F 1.179(2) 0.8852(17) 0.9763(9) 0.084(3) Uani 0.5 1 d . U P A 1
F12A F 1.0078(19) 0.8935(12) 1.0678(7) 0.080(3) Uani 0.5 1 d . U P A 1
F13A F 1.246(2) 0.7439(13) 1.1042(7) 0.090(3) Uani 0.5 1 d D U P A 1
F14A F 1.403(2) 0.7993(14) 1.0247(7) 0.095(3) Uani 0.5 1 d D U P A 1
F15A F 1.411(2) 1.0222(11) 1.0761(7) 0.099(2) Uani 0.5 1 d D U P A 1
F16A F 1.5444(16) 0.9161(15) 1.1291(7) 0.099(2) Uani 0.5 1 d D U P A 1
F17A F 1.2937(19) 0.9540(13) 1.1516(6) 0.099(2) Uani 0.5 1 d D U P A 1
C25B C 1.210(3) 0.8683(19) 1.0852(12) 0.052(4) Uani 0.5 1 d . U P A 2
F7B F 0.7618(17) 0.8186(10) 0.9739(6) 0.064(3) Uani 0.5 1 d D U P B 2
F8B F 0.9317(19) 0.7634(15) 0.9001(6) 0.073(3) Uani 0.5 1 d D U P B 2
F9B F 0.985(2) 0.6398(12) 1.0312(9) 0.083(3) Uani 0.5 1 d D U P B 2
F10B F 0.8556(16) 0.7972(11) 1.0465(6) 0.068(3) Uani 0.5 1 d D U P B 2
F11B F 1.2677(19) 0.7515(12) 1.0000(7) 0.084(3) Uani 0.5 1 d D U P A 2
F12B F 1.139(2) 0.9132(13) 0.9944(9) 0.080(3) Uani 0.5 1 d D U P A 2
F13B F 1.123(2) 0.9636(13) 1.0971(8) 0.090(3) Uani 0.5 1 d . U P A 2
F14B F 1.158(2) 0.7979(15) 1.1274(8) 0.095(3) Uani 0.5 1 d . U P A 2
F15B F 1.476(2) 0.9806(12) 1.0570(6) 0.099(2) Uani 0.5 1 d D U P A 2
F16B F 1.445(2) 0.9791(12) 1.1546(6) 0.099(2) Uani 0.5 1 d D U P A 2
F17B F 1.498(2) 0.8335(11) 1.1002(7) 0.099(2) Uani 0.5 1 d D U P A 2
C26 C 1.3878(16) 0.9189(9) 1.1001(5) 0.095(5) Uani 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N2 Pt1 N1 81.1(2) . . yes
N2 Pt1 N3 81.3(3) . . yes
N1 Pt1 N3 162.3(3) . . yes
N2 Pt1 Cl1 179.39(18) . . yes
N1 Pt1 Cl1 98.47(19) . . yes
N3 Pt1 Cl1 99.2(2) . . yes
C8 O1 C16 117.4(6) . . ?
C1 N1 C5 119.9(6) . . ?
C1 N1 Pt1 126.8(5) . . ?
C5 N1 Pt1 113.2(5) . . ?
C10 N2 C6 121.9(7) . . ?
C10 N2 Pt1 119.7(5) . . ?
C6 N2 Pt1 118.4(5) . . ?
C15 N3 C11 119.6(7) . . ?
C15 N3 Pt1 127.7(6) . . ?
C11 N3 Pt1 112.6(5) . . ?
N1 C1 C2 120.9(8) . . ?
N1 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C3 C2 C1 119.5(8) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.7(8) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.3(8) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 120.6(7) . . ?
N1 C5 C6 115.0(6) . . ?
C4 C5 C6 124.4(8) . . ?
N2 C6 C7 119.9(7) . . ?
N2 C6 C5 112.3(7) . . ?
C7 C6 C5 127.8(7) . . ?
C6 C7 C8 118.2(7) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
O1 C8 C9 115.8(7) . . ?
O1 C8 C7 123.3(7) . . ?
C9 C8 C7 120.9(8) . . ?
C10 C9 C8 118.5(7) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N2 C10 C9 120.4(7) . . ?
N2 C10 C11 110.5(7) . . ?
C9 C10 C11 129.0(7) . . ?
N3 C11 C12 121.3(7) . . ?
N3 C11 C10 115.8(6) . . ?
C12 C11 C10 122.8(8) . . ?
C11 C12 C13 117.5(8) . . ?
C11 C12 H12 121.2 . . ?
C13 C12 H12 121.2 . . ?
C14 C13 C12 120.3(8) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.7(8) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
N3 C15 C14 121.5(8) . . ?
N3 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
O1 C16 C17 107.3(7) . . ?
O1 C16 H16A 110.3 . . ?
C17 C16 H16A 110.3 . . ?
O1 C16 H16B 110.3 . . ?
C17 C16 H16B 110.3 . . ?
H16A C16 H16B 108.5 . . ?
C16 C17 C18 113.9(7) . . ?
C16 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C19 C18 C17 112.3(7) . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
F1 C19 F2 106.7(8) . . ?
F1 C19 C18 110.7(8) . . ?
F2 C19 C18 110.2(8) . . ?
F1 C19 C20 106.2(8) . . ?
F2 C19 C20 106.5(7) . . ?
C18 C19 C20 116.0(8) . . ?
F4 C20 F3 107.2(8) . . ?
F4 C20 C21 108.8(8) . . ?
F3 C20 C21 108.0(7) . . ?
F4 C20 C19 108.3(8) . . ?
F3 C20 C19 107.1(8) . . ?
C21 C20 C19 117.0(8) . . ?
F6 C21 F5 106.6(9) . . ?
F6 C21 C20 109.1(8) . . ?
F5 C21 C20 108.6(8) . . ?
F6 C21 C22 107.8(8) . . ?
F5 C21 C22 106.8(8) . . ?
C20 C21 C22 117.5(8) . . ?
F7A C22 F8A 102.5(12) . . ?
F7A C22 C23 116.4(11) . . ?
F8B C22 C23 121.8(11) . . ?
F8A C22 C23 96.4(10) . . ?
F7A C22 C21 115.8(11) . . ?
F8B C22 C21 116.4(10) . . ?
F8A C22 C21 102.3(9) . . ?
C23 C22 C21 118.3(9) . . ?
F8B C22 F7B 99.4(11) . . ?
C23 C22 F7B 91.2(9) . . ?
C21 C22 F7B 98.3(8) . . ?
F9B C23 C24 114.0(12) . . ?
F10A C23 C24 116.7(11) . . ?
F9B C23 C22 115.1(11) . . ?
F10A C23 C22 116.5(10) . . ?
C24 C23 C22 125.8(10) . . ?
F9B C23 F10B 105.0(12) . . ?
C24 C23 F10B 91.7(9) . . ?
C22 C23 F10B 96.9(9) . . ?
F10A C23 F9A 100.5(11) . . ?
C24 C23 F9A 88.9(10) . . ?
C22 C23 F9A 91.5(9) . . ?
C27 O2 H2A 109.5 . . ?
O2 C27 C28 113.5(8) . . ?
O2 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
O2 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 O3 H3A 109.5 . . ?
O3 C29 C30 112.0(12) . . ?
O3 C29 H29A 109.2 . . ?
C30 C29 H29A 109.2 . . ?
O3 C29 H29B 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F11A C24 C25A 113.9(15) . . ?
F12B C24 C25B 105.9(15) . . ?
F12B C24 C23 113.3(13) . . ?
F11A C24 C23 109.6(12) . . ?
C25A C24 C23 128.9(13) . . ?
C25B C24 C23 130.1(14) . . ?
F12B C24 F11B 109.6(13) . . ?
C25B C24 F11B 101.7(14) . . ?
C23 C24 F11B 93.2(10) . . ?
F11A C24 F12A 108.1(13) . . ?
C25A C24 F12A 100.7(11) . . ?
C23 C24 F12A 89.9(10) . . ?
F13A C25A F14A 112.4(17) . . ?
F13A C25A C26 107.6(18) . . ?
F14A C25A C26 96.0(15) . . ?
F13A C25A C24 112.9(17) . . ?
F14A C25A C24 97.8(17) . . ?
C26 C25A C24 127.6(18) . . ?
C22 F8A F9A 83.7(9) . . ?
C23 F9A F8A 84.3(9) . . ?
F14B C25B F13B 106(2) . . ?
F14B C25B C26 107.9(19) . . ?
F13B C25B C26 100.5(16) . . ?
F14B C25B C24 112.0(17) . . ?
F13B C25B C24 99.4(18) . . ?
C26 C25B C24 127.5(19) . . ?
C22 F7B F10B 84.0(8) . . ?
C23 F10B F7B 83.5(8) . . ?
F16A C26 F15A 104.5(11) . . ?
F16B C26 F15B 104.1(11) . . ?
F16A C26 F17A 98.0(10) . . ?
F15A C26 F17A 96.3(10) . . ?
F16B C26 C25B 125.1(15) . . ?
F15B C26 C25B 117.0(15) . . ?
F16B C26 F17B 98.0(10) . . ?
F15B C26 F17B 97.7(10) . . ?
C25B C26 F17B 110.1(14) . . ?
F16A C26 C25A 125.6(15) . . ?
F15A C26 C25A 119.1(15) . . ?
F17A C26 C25A 107.3(12) . . ?
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 N2 1.930(7) . yes
Pt1 N1 2.015(6) . yes
Pt1 N3 2.020(6) . yes
Pt1 Cl1 2.310(2) . yes
F1 C19 1.332(11) . ?
F2 C19 1.355(11) . ?
F3 C20 1.355(11) . ?
F4 C20 1.337(11) . ?
F5 C21 1.320(11) . ?
F6 C21 1.309(11) . ?
O1 C8 1.337(9) . ?
O1 C16 1.460(10) . ?
N1 C1 1.351(9) . ?
N1 C5 1.376(10) . ?
N2 C10 1.356(9) . ?
N2 C6 1.360(9) . ?
N3 C15 1.338(10) . ?
N3 C11 1.378(10) . ?
C1 C2 1.394(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.466(11) . ?
C6 C7 1.370(11) . ?
C7 C8 1.404(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(11) . ?
C9 C10 1.362(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.496(11) . ?
C11 C12 1.384(10) . ?
C12 C13 1.413(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.363(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(11) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.491(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.527(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.487(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.546(13) . ?
C20 C21 1.526(13) . ?
C21 C22 1.527(13) . ?
C22 F7A 1.246(15) . ?
C22 F8B 1.246(16) . ?
C22 F8A 1.475(17) . ?
C22 C23 1.484(15) . ?
C22 F7B 1.563(16) . ?
C23 F9B 1.271(18) . ?
C23 F10A 1.282(17) . ?
C23 C24 1.463(15) . ?
C23 F10B 1.495(16) . ?
C23 F9A 1.530(17) . ?
O2 C27 1.408(12) . ?
O2 H2A 0.8400 . ?
C27 C28 1.509(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O3 C29 1.436(16) . ?
O3 H3A 0.8400 . ?
C29 C30 1.444(19) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C24 F12B 1.28(2) . ?
C24 F11A 1.34(2) . ?
C24 C25A 1.41(3) . ?
C24 C25B 1.42(3) . ?
C24 F11B 1.481(18) . ?
C24 F12A 1.574(19) . ?
C25A F13A 1.28(2) . ?
C25A F14A 1.345(10) . ?
C25A C26 1.40(2) . ?
F8A F9A 1.75(2) . ?
F15A C26 1.348(8) . ?
F16A C26 1.327(8) . ?
F17A C26 1.379(8) . ?
C25B F14B 1.31(3) . ?
C25B F13B 1.38(3) . ?
C25B C26 1.39(2) . ?
F7B F10B 1.761(18) . ?
F15B C26 1.353(8) . ?
F16B C26 1.334(8) . ?
F17B C26 1.387(8) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2A Cl2 0.84 2.31 3.153(6) 177.3 . yes
O3 H3A Cl2 0.84 2.31 3.137(7) 167.5 1_565 yes
C15 H15 O2 0.95 2.52 3.175(11) 126.4 2_566 yes
C12 H12 O3 0.95 2.31 3.184(12) 152.8 . yes
C1 H1 Cl1 0.95 2.81 3.387(8) 120.4 . yes
C4 H4 Cl2 0.95 2.62 3.568(9) 173.6 . yes
C7 H7 Cl2 0.95 2.75 3.686(8) 170.1 . yes
C12 H12 O3 0.95 2.31 3.184(12) 152.8 . yes
C15 H15 Cl1 0.95 2.86 3.432(8) 120.0 . yes
C15 H15 O2 0.95 2.52 3.175(11) 126.4 2_566 yes
O2 H2A Cl2 0.84 2.31 3.153(6) 177.3 . yes
O3 H3A Cl2 0.84 2.31 3.137(7) 167.5 1_565 yes
C29 H29A F13B^b 0.99 2.53 3.37(2) 141.9 2_677 yes
