#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:01:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179227 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/47/4314744.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_4314744
loop_
_publ_author_name
'Kang-Wei Wang'
'Jing-Lin Chen'
'Yi-Ming Cheng'
'Min-Wen Chung'
'Cheng-Chih Hsieh'
'Gene-Hsiang Lee'
'Pi-Tai Chou'
'Kellen Chen'
'Yun Chi'
_publ_section_title
;
 Mono- versus Dinuclear Pt(II)
 6-(5-Trifluoromethyl-Pyrazol-3-yl)-2,2'-Bipyridine Complexes: Synthesis,
 Characterization, and Remarkable Difference in Luminescent Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1372
_journal_page_last               1383
_journal_paper_doi               10.1021/ic9011313
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C46 H51 F9 N10 O4 Pt2 S'
_chemical_formula_weight         1401.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.130(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9608(7)
_cell_length_b                   32.3184(14)
_cell_length_c                   12.8903(6)
_cell_measurement_reflns_used    5100
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      2.25
_cell_volume                     5494.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42155
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    5.204
_exptl_absorpt_correction_T_max  0.6242
_exptl_absorpt_correction_T_min  0.3562
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.812
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.335
_refine_ls_extinction_coef       0.00149(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         12614
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0701P)²+7.5568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1439
_reflns_number_gt                9906
_reflns_number_total             12614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9011313_si_001_3.cif
_cod_data_source_block           5b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4314744
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt -0.01921(2) 0.324971(9) 0.40695(2) 0.02296(10) Uani 1 1 d . . .
Pt2 Pt 0.17956(2) 0.368179(9) 0.60635(2) 0.02358(10) Uani 1 1 d . . .
N1 N 0.0164(5) 0.38509(18) 0.3949(5) 0.0205(12) Uani 1 1 d . . .
N2 N 0.0970(4) 0.40246(19) 0.4775(5) 0.0218(13) Uani 1 1 d . . .
N3 N -0.1097(5) 0.3333(2) 0.4998(5) 0.0287(15) Uani 1 1 d . . .
N4 N -0.0608(5) 0.2679(2) 0.4151(5) 0.0286(14) Uani 1 1 d . . .
N5 N 0.0511(5) 0.29778(19) 0.3118(5) 0.0256(14) Uani 1 1 d . . .
N6 N 0.1067(5) 0.3107(2) 0.2505(5) 0.0270(14) Uani 1 1 d . . .
N7 N 0.2783(5) 0.3442(2) 0.5373(5) 0.0283(14) Uani 1 1 d . . .
N8 N 0.2673(5) 0.3384(2) 0.7339(5) 0.0279(14) Uani 1 1 d . . .
N9 N 0.1145(5) 0.3831(2) 0.7181(5) 0.0272(14) Uani 1 1 d . . .
N10 N 0.0394(5) 0.4090(2) 0.7216(5) 0.0293(15) Uani 1 1 d . . .
C1 C -0.0251(6) 0.4144(2) 0.3200(6) 0.0260(16) Uani 1 1 d . . .
C2 C 0.0304(6) 0.4506(2) 0.3523(6) 0.0270(17) Uani 1 1 d . . .
H2 H 0.0186 0.4762 0.3140 0.032 Uiso 1 1 calc R . .
C3 C 0.1059(6) 0.4424(2) 0.4502(6) 0.0273(17) Uani 1 1 d . . .
C4 C -0.1183(6) 0.4085(3) 0.2187(6) 0.0293(17) Uani 1 1 d . . .
C5 C -0.2108(6) 0.4016(3) 0.2567(7) 0.037(2) Uani 1 1 d . . .
H5A H -0.2034 0.3752 0.2959 0.056 Uiso 1 1 calc R . .
H5B H -0.2726 0.4011 0.1926 0.056 Uiso 1 1 calc R . .
H5C H -0.2152 0.4242 0.3057 0.056 Uiso 1 1 calc R . .
C6 C -0.1081(8) 0.3715(3) 0.1494(7) 0.042(2) Uani 1 1 d . . .
H6A H -0.0452 0.3740 0.1318 0.063 Uiso 1 1 calc R . .
H6B H -0.1660 0.3709 0.0812 0.063 Uiso 1 1 calc R . .
H6C H -0.1066 0.3459 0.1907 0.063 Uiso 1 1 calc R . .
C7 C -0.1362(7) 0.4475(3) 0.1491(7) 0.040(2) Uani 1 1 d . . .
H7A H -0.1499 0.4707 0.1910 0.061 Uiso 1 1 calc R . .
H7B H -0.1944 0.4433 0.0824 0.061 Uiso 1 1 calc R . .
H7C H -0.0758 0.4536 0.1290 0.061 Uiso 1 1 calc R . .
C8 C 0.1882(6) 0.4719(3) 0.5186(7) 0.0339(19) Uani 1 1 d . . .
C9 C 0.2906(7) 0.4570(3) 0.5170(10) 0.056(3) Uani 1 1 d . . .
H9A H 0.3072 0.4306 0.5559 0.084 Uiso 1 1 calc R . .
H9B H 0.3425 0.4776 0.5532 0.084 Uiso 1 1 calc R . .
H9C H 0.2885 0.4534 0.4408 0.084 Uiso 1 1 calc R . .
C10 C 0.1901(8) 0.4743(3) 0.6386(8) 0.052(3) Uani 1 1 d . . .
H10A H 0.2059 0.4470 0.6728 0.078 Uiso 1 1 calc R . .
H10B H 0.1236 0.4834 0.6403 0.078 Uiso 1 1 calc R . .
H10C H 0.2420 0.4942 0.6789 0.078 Uiso 1 1 calc R . .
C11 C 0.1678(8) 0.5160(3) 0.4709(9) 0.052(3) Uani 1 1 d . . .
H11A H 0.2168 0.5352 0.5190 0.078 Uiso 1 1 calc R . .
H11B H 0.0989 0.5244 0.4657 0.078 Uiso 1 1 calc R . .
H11C H 0.1746 0.5164 0.3976 0.078 Uiso 1 1 calc R . .
C12 C -0.1333(6) 0.3692(3) 0.5367(6) 0.0319(19) Uani 1 1 d . . .
H12 H -0.1017 0.3939 0.5248 0.038 Uiso 1 1 calc R . .
C13 C -0.2033(8) 0.3709(3) 0.5924(8) 0.043(2) Uani 1 1 d . . .
H13 H -0.2202 0.3967 0.6173 0.052 Uiso 1 1 calc R . .
C14 C -0.2485(8) 0.3345(4) 0.6114(8) 0.054(3) Uani 1 1 d . . .
H14 H -0.2954 0.3352 0.6506 0.065 Uiso 1 1 calc R . .
C15 C -0.2246(7) 0.2976(3) 0.5726(7) 0.042(2) Uani 1 1 d . . .
H15 H -0.2561 0.2726 0.5835 0.050 Uiso 1 1 calc R . .
C16 C -0.1551(6) 0.2970(3) 0.5185(6) 0.0327(19) Uani 1 1 d . . .
C17 C -0.1258(6) 0.2591(3) 0.4697(6) 0.0323(19) Uani 1 1 d . . .
C18 C -0.1599(7) 0.2195(3) 0.4727(7) 0.040(2) Uani 1 1 d . . .
H18 H -0.2038 0.2129 0.5131 0.048 Uiso 1 1 calc R . .
C19 C -0.1288(8) 0.1900(3) 0.4157(8) 0.046(2) Uani 1 1 d . . .
H19 H -0.1514 0.1624 0.4174 0.055 Uiso 1 1 calc R . .
C20 C -0.0673(7) 0.1984(3) 0.3571(7) 0.039(2) Uani 1 1 d . . .
H20 H -0.0485 0.1773 0.3163 0.047 Uiso 1 1 calc R . .
C21 C -0.0319(6) 0.2382(2) 0.3573(7) 0.0305(18) Uani 1 1 d . . .
C22 C 0.0324(6) 0.2561(2) 0.2980(6) 0.0283(17) Uani 1 1 d . . .
C23 C 0.0763(6) 0.2411(3) 0.2249(7) 0.0321(18) Uani 1 1 d . . .
H23 H 0.0759 0.2137 0.1980 0.039 Uiso 1 1 calc R . .
C24 C 0.1217(6) 0.2767(2) 0.1999(6) 0.0300(17) Uani 1 1 d . . .
C25 C 0.1827(7) 0.2792(3) 0.1237(7) 0.036(2) Uani 1 1 d . . .
C26 C 0.2785(6) 0.3496(3) 0.4356(7) 0.0319(18) Uani 1 1 d . . .
H26 H 0.2254 0.3651 0.3856 0.038 Uiso 1 1 calc R . .
C27 C 0.3544(7) 0.3333(3) 0.4000(7) 0.040(2) Uani 1 1 d . . .
H27 H 0.3547 0.3383 0.3275 0.048 Uiso 1 1 calc R . .
C28 C 0.4288(7) 0.3097(3) 0.4716(8) 0.042(2) Uani 1 1 d . . .
H28 H 0.4810 0.2981 0.4483 0.051 Uiso 1 1 calc R . .
C29 C 0.4286(7) 0.3026(3) 0.5768(8) 0.041(2) Uani 1 1 d . . .
H29 H 0.4790 0.2858 0.6261 0.050 Uiso 1 1 calc R . .
C30 C 0.3524(6) 0.3208(2) 0.6086(7) 0.0300(18) Uani 1 1 d . . .
C31 C 0.3478(6) 0.3169(2) 0.7217(7) 0.0313(18) Uani 1 1 d . . .
C32 C 0.4155(7) 0.2980(3) 0.8101(7) 0.038(2) Uani 1 1 d . . .
H32 H 0.4714 0.2830 0.8027 0.045 Uiso 1 1 calc R . .
C33 C 0.4006(7) 0.3013(3) 0.9120(8) 0.044(2) Uani 1 1 d . . .
H33 H 0.4465 0.2881 0.9745 0.053 Uiso 1 1 calc R . .
C34 C 0.3187(7) 0.3238(3) 0.9228(8) 0.038(2) Uani 1 1 d . . .
H34 H 0.3097 0.3263 0.9924 0.045 Uiso 1 1 calc R . .
C35 C 0.2511(6) 0.3423(3) 0.8310(6) 0.0293(17) Uani 1 1 d . . .
C36 C 0.1640(7) 0.3679(3) 0.8203(6) 0.0317(18) Uani 1 1 d . . .
C37 C 0.1197(7) 0.3841(3) 0.8924(7) 0.036(2) Uani 1 1 d . . .
H37 H 0.1374 0.3793 0.9690 0.043 Uiso 1 1 calc R . .
C38 C 0.0427(7) 0.4091(3) 0.8263(7) 0.0327(18) Uani 1 1 d . A .
C39 C -0.0309(8) 0.4331(3) 0.8604(7) 0.041(2) Uani 1 1 d . . .
F1 F 0.1515(5) 0.3097(2) 0.0519(5) 0.0648(18) Uani 1 1 d . . .
F2 F 0.2802(4) 0.2834(2) 0.1732(4) 0.0568(16) Uani 1 1 d . . .
F3 F 0.1732(4) 0.24430(17) 0.0620(4) 0.0496(14) Uani 1 1 d . . .
F4 F -0.1125(9) 0.4122(4) 0.8574(10) 0.080(3) Uiso 0.67 1 d P A 1
F5 F -0.0684(9) 0.4659(4) 0.7994(9) 0.073(3) Uiso 0.67 1 d P A 1
F6 F 0.0053(9) 0.4450(4) 0.9641(9) 0.081(3) Uiso 0.67 1 d P A 1
F4' F -0.0471(16) 0.4205(6) 0.9460(16) 0.065(5) Uiso 0.33 1 d P A 2
F5' F -0.1312(16) 0.4286(6) 0.7899(17) 0.065(5) Uiso 0.33 1 d P A 2
F6' F -0.0205(13) 0.4730(5) 0.8499(14) 0.045(4) Uiso 0.33 1 d P A 2
S1 S 0.64453(16) 0.27600(7) 1.21458(17) 0.0358(5) Uani 1 1 d . . .
O1 O 0.5992(5) 0.2650(2) 1.1011(5) 0.0464(16) Uani 1 1 d . . .
O2 O 0.6250(6) 0.2475(3) 1.2897(6) 0.073(3) Uani 1 1 d . . .
O3 O 0.7471(4) 0.2915(2) 1.2448(5) 0.0432(15) Uani 1 1 d . . .
C40 C 0.5711(7) 0.3213(4) 1.2256(9) 0.051(3) Uani 1 1 d . . .
F7 F 0.4740(4) 0.3105(2) 1.2085(6) 0.074(2) Uani 1 1 d . . .
F8 F 0.6065(6) 0.3382(3) 1.3255(6) 0.093(3) Uani 1 1 d . . .
F9 F 0.5715(5) 0.35000(19) 1.1545(6) 0.0688(18) Uani 1 1 d . . .
C41 C 0.476(2) 0.5646(9) 0.5936(17) 0.250 Uiso 1 1 d D . .
H41A H 0.4378 0.5878 0.6100 0.375 Uiso 1 1 calc R . .
H41B H 0.5478 0.5718 0.6151 0.375 Uiso 1 1 calc R . .
H41C H 0.4673 0.5401 0.6346 0.375 Uiso 1 1 calc R . .
C42 C 0.437(2) 0.5555(7) 0.4735(17) 0.250 Uiso 1 1 d D . .
H42A H 0.4656 0.5291 0.4591 0.300 Uiso 1 1 calc R . .
H42B H 0.3619 0.5524 0.4499 0.300 Uiso 1 1 calc R . .
C43 C 0.463(2) 0.5891(8) 0.4083(16) 0.250 Uiso 1 1 d D . .
H43A H 0.5374 0.5903 0.4256 0.300 Uiso 1 1 calc R . .
H43B H 0.4401 0.6161 0.4280 0.300 Uiso 1 1 calc R . .
C44 C 0.413(2) 0.5811(8) 0.2874(16) 0.250 Uiso 1 1 d D . .
H44A H 0.4181 0.5514 0.2720 0.300 Uiso 1 1 calc R . .
H44B H 0.3400 0.5883 0.2661 0.300 Uiso 1 1 calc R . .
C45 C 0.4613(16) 0.6060(11) 0.2214(17) 0.250 Uiso 1 1 d D . .
H45A H 0.5173 0.5898 0.2100 0.300 Uiso 1 1 calc R . .
H45B H 0.4909 0.6314 0.2626 0.300 Uiso 1 1 calc R . .
C46 C 0.388(2) 0.6178(9) 0.1128(19) 0.250 Uiso 1 1 d D . .
H46A H 0.3923 0.6477 0.1019 0.375 Uiso 1 1 calc R . .
H46B H 0.3192 0.6106 0.1103 0.375 Uiso 1 1 calc R . .
H46C H 0.4046 0.6030 0.0545 0.375 Uiso 1 1 calc R . .
O4 O 0.3047(16) 0.4094(7) 1.1593(16) 0.250 Uiso 1 1 d . . .
H4A H 0.3193 0.4284 1.1353 0.375 Uiso 1 1 d R . .
H4B H 0.2691 0.4159 1.1916 0.375 Uiso 1 1 d R . .
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'
S S 0.1246 0.1234 '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 N5 80.3(3) . . ?
N4 Pt1 N3 80.7(3) . . ?
N5 Pt1 N3 160.9(3) . . ?
N4 Pt1 N1 177.1(3) . . ?
N5 Pt1 N1 101.1(2) . . ?
N3 Pt1 N1 97.7(2) . . ?
N8 Pt2 N9 79.6(3) . . ?
N8 Pt2 N2 175.5(2) . . ?
N9 Pt2 N2 100.9(2) . . ?
N8 Pt2 N7 81.5(3) . . ?
N9 Pt2 N7 161.1(3) . . ?
N2 Pt2 N7 97.8(2) . . ?
C1 N1 N2 108.5(6) . . ?
C1 N1 Pt1 132.4(5) . . ?
N2 N1 Pt1 119.1(4) . . ?
C3 N2 N1 107.8(6) . . ?
C3 N2 Pt2 131.5(5) . . ?
N1 N2 Pt2 120.7(4) . . ?
C12 N3 C16 119.4(7) . . ?
C12 N3 Pt1 127.0(5) . . ?
C16 N3 Pt1 113.5(5) . . ?
C17 N4 C21 120.7(7) . . ?
C17 N4 Pt1 119.4(6) . . ?
C21 N4 Pt1 119.6(5) . . ?
N6 N5 C22 110.4(6) . . ?
N6 N5 Pt1 135.8(5) . . ?
C22 N5 Pt1 113.5(5) . . ?
C24 N6 N5 104.3(6) . . ?
C26 N7 C30 119.5(7) . . ?
C26 N7 Pt2 127.5(6) . . ?
C30 N7 Pt2 113.0(5) . . ?
C35 N8 C31 123.1(7) . . ?
C35 N8 Pt2 119.1(5) . . ?
C31 N8 Pt2 117.6(5) . . ?
N10 N9 C36 110.1(6) . . ?
N10 N9 Pt2 135.5(5) . . ?
C36 N9 Pt2 113.8(5) . . ?
C38 N10 N9 105.3(6) . . ?
N1 C1 C2 108.2(7) . . ?
N1 C1 C4 125.1(7) . . ?
C2 C1 C4 126.7(7) . . ?
C3 C2 C1 107.2(7) . . ?
N2 C3 C2 108.3(7) . . ?
N2 C3 C8 124.0(7) . . ?
C2 C3 C8 127.7(7) . . ?
C7 C4 C1 109.4(7) . . ?
C7 C4 C6 109.4(7) . . ?
C1 C4 C6 112.4(7) . . ?
C7 C4 C5 108.4(7) . . ?
C1 C4 C5 108.4(6) . . ?
C6 C4 C5 108.7(7) . . ?
C9 C8 C3 109.2(7) . . ?
C9 C8 C10 109.0(8) . . ?
C3 C8 C10 112.0(7) . . ?
C9 C8 C11 109.8(8) . . ?
C3 C8 C11 109.9(7) . . ?
C10 C8 C11 107.0(8) . . ?
N3 C12 C13 121.1(8) . . ?
C12 C13 C14 119.5(9) . . ?
C15 C14 C13 119.4(9) . . ?
C16 C15 C14 119.6(9) . . ?
C15 C16 N3 121.0(8) . . ?
C15 C16 C17 124.4(8) . . ?
N3 C16 C17 114.5(7) . . ?
N4 C17 C18 120.6(8) . . ?
N4 C17 C16 111.9(7) . . ?
C18 C17 C16 127.4(8) . . ?
C19 C18 C17 117.7(9) . . ?
C20 C19 C18 122.5(8) . . ?
C19 C20 C21 118.8(9) . . ?
N4 C21 C20 119.4(8) . . ?
N4 C21 C22 110.4(7) . . ?
C20 C21 C22 130.1(8) . . ?
C23 C22 N5 109.1(7) . . ?
C23 C22 C21 134.7(8) . . ?
N5 C22 C21 116.0(7) . . ?
C22 C23 C24 101.9(7) . . ?
N6 C24 C23 114.2(7) . . ?
N6 C24 C25 119.4(7) . . ?
C23 C24 C25 126.4(7) . . ?
F2 C25 F1 108.4(8) . . ?
F2 C25 F3 105.0(7) . . ?
F1 C25 F3 105.2(7) . . ?
F2 C25 C24 114.2(7) . . ?
F1 C25 C24 111.8(7) . . ?
F3 C25 C24 111.7(7) . . ?
N7 C26 C27 121.8(8) . . ?
C28 C27 C26 118.7(8) . . ?
C27 C28 C29 120.6(9) . . ?
C28 C29 C30 118.1(9) . . ?
N7 C30 C29 121.3(8) . . ?
N7 C30 C31 116.1(7) . . ?
C29 C30 C31 122.6(8) . . ?
C32 C31 N8 120.0(8) . . ?
C32 C31 C30 128.0(8) . . ?
N8 C31 C30 111.8(7) . . ?
C31 C32 C33 118.3(8) . . ?
C34 C33 C32 120.6(8) . . ?
C35 C34 C33 119.4(8) . . ?
N8 C35 C34 118.5(8) . . ?
N8 C35 C36 111.0(7) . . ?
C34 C35 C36 130.4(8) . . ?
N9 C36 C37 108.5(7) . . ?
N9 C36 C35 116.4(7) . . ?
C37 C36 C35 134.9(8) . . ?
C36 C37 C38 103.7(7) . . ?
N10 C38 C37 112.4(7) . . ?
N10 C38 C39 120.6(8) . . ?
C37 C38 C39 127.0(7) . . ?
F4' C39 F6' 117.8(14) . . ?
F4' C39 F4 57.2(11) . . ?
F6' C39 F4 128.9(12) . . ?
F4' C39 F6 47.9(10) . . ?
F6' C39 F6 78.5(11) . . ?
F4 C39 F6 102.7(9) . . ?
F4' C39 F5 129.0(13) . . ?
F6' C39 F5 35.4(8) . . ?
F4 C39 F5 102.9(10) . . ?
F6 C39 F5 108.4(10) . . ?
F4' C39 F5' 96.1(14) . . ?
F6' C39 F5' 98.9(13) . . ?
F4 C39 F5' 42.0(9) . . ?
F6 C39 F5' 130.9(12) . . ?
F5 C39 F5' 65.2(11) . . ?
F4' C39 C38 115.8(12) . . ?
F6' C39 C38 112.1(10) . . ?
F4 C39 C38 114.0(9) . . ?
F6 C39 C38 112.5(10) . . ?
F5 C39 C38 115.2(8) . . ?
F5' C39 C38 113.6(11) . . ?
O2 S1 O1 114.4(5) . . ?
O2 S1 O3 115.8(4) . . ?
O1 S1 O3 115.3(4) . . ?
O2 S1 C40 103.2(5) . . ?
O1 S1 C40 101.9(4) . . ?
O3 S1 C40 103.5(4) . . ?
F9 C40 F8 107.6(9) . . ?
F9 C40 F7 107.7(9) . . ?
F8 C40 F7 107.3(8) . . ?
F9 C40 S1 112.6(7) . . ?
F8 C40 S1 111.4(8) . . ?
F7 C40 S1 110.0(7) . . ?
C43 C42 C41 111.6(10) . . ?
C42 C43 C44 110.0(10) . . ?
C45 C44 C43 110.8(10) . . ?
C44 C45 C46 112.1(10) . . ?
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 1.948(6) . ?
Pt1 N5 2.007(6) . ?
Pt1 N3 2.023(7) . ?
Pt1 N1 2.024(6) . ?
Pt2 N8 1.951(6) . ?
Pt2 N9 1.998(6) . ?
Pt2 N2 2.015(6) . ?
Pt2 N7 2.024(6) . ?
N1 C1 1.341(9) . ?
N1 N2 1.390(8) . ?
N2 C3 1.354(9) . ?
N3 C12 1.335(10) . ?
N3 C16 1.393(10) . ?
N4 C17 1.349(10) . ?
N4 C21 1.354(10) . ?
N5 N6 1.342(9) . ?
N5 C22 1.374(10) . ?
N6 C24 1.329(10) . ?
N7 C26 1.323(10) . ?
N7 C30 1.367(10) . ?
N8 C35 1.349(10) . ?
N8 C31 1.373(10) . ?
N9 N10 1.353(9) . ?
N9 C36 1.364(10) . ?
N10 C38 1.336(10) . ?
C1 C2 1.390(11) . ?
C1 C4 1.523(11) . ?
C2 C3 1.380(11) . ?
C3 C8 1.530(11) . ?
C4 C7 1.519(11) . ?
C4 C6 1.528(11) . ?
C4 C5 1.539(11) . ?
C8 C9 1.515(13) . ?
C8 C10 1.540(12) . ?
C8 C11 1.542(12) . ?
C12 C13 1.391(12) . ?
C13 C14 1.393(14) . ?
C14 C15 1.378(14) . ?
C15 C16 1.368(12) . ?
C16 C17 1.493(12) . ?
C17 C18 1.371(11) . ?
C18 C19 1.358(14) . ?
C19 C20 1.345(13) . ?
C20 C21 1.377(11) . ?
C21 C22 1.475(11) . ?
C22 C23 1.370(11) . ?
C23 C24 1.401(12) . ?
C24 C25 1.499(11) . ?
C25 F2 1.307(10) . ?
C25 F1 1.323(10) . ?
C25 F3 1.362(10) . ?
C26 C27 1.390(12) . ?
C27 C28 1.372(13) . ?
C28 C29 1.376(13) . ?
C29 C30 1.389(12) . ?
C30 C31 1.486(11) . ?
C31 C32 1.364(11) . ?
C32 C33 1.400(13) . ?
C33 C34 1.400(13) . ?
C34 C35 1.385(11) . ?
C35 C36 1.438(12) . ?
C36 C37 1.377(11) . ?
C37 C38 1.391(12) . ?
C38 C39 1.465(12) . ?
C39 F4' 1.26(2) . ?
C39 F6' 1.308(19) . ?
C39 F4 1.314(14) . ?
C39 F6 1.322(14) . ?
C39 F5 1.321(13) . ?
C39 F5' 1.40(2) . ?
S1 O2 1.427(7) . ?
S1 O1 1.436(6) . ?
S1 O3 1.445(6) . ?
S1 C40 1.819(11) . ?
C40 F9 1.305(12) . ?
C40 F8 1.335(11) . ?
C40 F7 1.347(11) . ?
C41 C42 1.492(10) . ?
C42 C43 1.490(10) . ?
C43 C44 1.507(10) . ?
C44 C45 1.486(10) . ?
C45 C46 1.488(10) . ?
