#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/98/4509818.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509818
loop_
_publ_author_name
'Tzeng, Biing-Chiau'
'Chiu, Tse-Hao'
'Lin, Sun-Yi'
'Yang, Chieh-Min'
'Chang, Tsung-Yi'
'Huang, Cyong-Huei'
'Chang, A. Hsiu-Hua'
'Lee, Gene-Hsiang'
_publ_section_title
;
 Structural Isomerism of Luminescent Dinuclear Pt(II)-Thiolate Diimines
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5356
_journal_paper_doi               10.1021/cg901100z
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety
'2(C50 H56 N8 Pt2 S2), 4(C4 H10 O), 4(F6 P), C H4 O'
_chemical_formula_sum            'C58.5 H78 F12 N8 O2.5 P2 Pt2 S2'
_chemical_formula_weight         1677.53
_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                 115.2853(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7779(2)
_cell_length_b                   24.0069(2)
_cell_length_c                   19.1498(2)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.00
_cell_volume                     6974.27(13)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω 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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41665
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.190
_exptl_absorpt_correction_T_max  0.660
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            deep-yellow
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3324
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.056
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.304
_refine_ls_extinction_coef       0.00139(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         15929
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0839P)²+37.3496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                11687
_reflns_number_total             15929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901100zsup1.cif
_cod_data_source_block           2-a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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_original_cell_volume        6974.27(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C58.50 H78 F12 N8 O2.50 P2 Pt2 S2'
_cod_database_code               4509818
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 0.503232(18) 0.085422(11) 0.322744(17) 0.03293(10) Uani 1 1 d . . .
Pt2 Pt 0.413522(19) 0.109723(11) 0.154201(17) 0.03231(10) Uani 1 1 d . . .
S1 S 0.32989(13) 0.03201(8) 0.14507(12) 0.0366(4) Uani 1 1 d . . .
S2 S 0.43657(12) 0.16456(8) 0.33853(12) 0.0380(4) Uani 1 1 d . . .
N1 N 0.3904(4) 0.0443(3) 0.3026(4) 0.0359(14) Uani 1 1 d . . .
N2 N 0.2598(4) 0.0030(3) 0.2430(4) 0.0379(15) Uani 1 1 d . . .
N3 N 0.3293(4) 0.1522(2) 0.1833(4) 0.0328(13) Uani 1 1 d . . .
N4 N 0.2689(4) 0.1955(3) 0.2523(4) 0.0367(14) Uani 1 1 d . . .
N5 N 0.6203(4) 0.1211(3) 0.3441(4) 0.0354(14) Uani 1 1 d . . .
N6 N 0.5732(4) 0.0167(3) 0.3188(4) 0.0381(15) Uani 1 1 d . . .
N7 N 0.5046(4) 0.0724(3) 0.1272(4) 0.0339(14) Uani 1 1 d . . .
N8 N 0.4862(4) 0.1771(3) 0.1521(4) 0.0371(15) Uani 1 1 d . . .
C1 C 0.3280(5) 0.0274(3) 0.2338(4) 0.0341(16) Uani 1 1 d . . .
C2 C 0.3602(5) 0.0303(3) 0.3580(5) 0.0389(18) Uani 1 1 d . . .
C3 C 0.3990(6) 0.0380(4) 0.4390(5) 0.050(2) Uani 1 1 d . . .
H3 H 0.4544 0.0559 0.4649 0.060 Uiso 1 1 calc R . .
C4 C 0.3543(8) 0.0192(5) 0.4776(6) 0.068(3) Uani 1 1 d . . .
H4 H 0.3788 0.0243 0.5320 0.081 Uiso 1 1 calc R . .
C5 C 0.2719(7) -0.0082(5) 0.4407(6) 0.067(3) Uani 1 1 d . . .
H5 H 0.2435 -0.0220 0.4707 0.080 Uiso 1 1 calc R . .
C6 C 0.2326(6) -0.0152(4) 0.3617(5) 0.051(2) Uani 1 1 d . . .
H6 H 0.1764 -0.0321 0.3357 0.061 Uiso 1 1 calc R . .
C7 C 0.2799(5) 0.0039(3) 0.3221(5) 0.0401(18) Uani 1 1 d . . .
C8 C 0.3415(5) 0.1693(3) 0.2535(4) 0.0332(16) Uani 1 1 d . . .
C9 C 0.2420(5) 0.1671(3) 0.1329(5) 0.0371(17) Uani 1 1 d . . .
C10 C 0.1951(5) 0.1590(4) 0.0541(5) 0.046(2) Uani 1 1 d . . .
H10 H 0.2196 0.1400 0.0243 0.056 Uiso 1 1 calc R . .
C11 C 0.1098(6) 0.1804(5) 0.0212(6) 0.059(3) Uani 1 1 d . . .
H11 H 0.0759 0.1769 -0.0329 0.071 Uiso 1 1 calc R . .
C12 C 0.0737(6) 0.2058(4) 0.0632(5) 0.056(3) Uani 1 1 d . . .
H12 H 0.0143 0.2180 0.0375 0.067 Uiso 1 1 calc R . .
C13 C 0.1189(5) 0.2153(4) 0.1426(5) 0.046(2) Uani 1 1 d . . .
H13 H 0.0932 0.2343 0.1715 0.055 Uiso 1 1 calc R . .
C14 C 0.2054(5) 0.1945(3) 0.1763(5) 0.0371(17) Uani 1 1 d . . .
C15 C 0.6381(5) 0.1760(3) 0.3505(5) 0.043(2) Uani 1 1 d . . .
H15 H 0.5933 0.2011 0.3482 0.051 Uiso 1 1 calc R . .
C16 C 0.7184(5) 0.1974(4) 0.3604(5) 0.046(2) Uani 1 1 d . . .
H16 H 0.7283 0.2364 0.3653 0.055 Uiso 1 1 calc R . .
C17 C 0.7848(5) 0.1619(4) 0.3632(5) 0.0431(19) Uani 1 1 d . . .
C18 C 0.7665(5) 0.1047(4) 0.3580(5) 0.043(2) Uani 1 1 d . . .
H18 H 0.8105 0.0790 0.3602 0.052 Uiso 1 1 calc R . .
C19 C 0.6855(5) 0.0851(3) 0.3497(5) 0.0390(18) Uani 1 1 d . . .
C20 C 0.6602(5) 0.0259(3) 0.3394(4) 0.0391(18) Uani 1 1 d . . .
C21 C 0.7172(6) -0.0179(3) 0.3491(5) 0.044(2) Uani 1 1 d . . .
H21 H 0.7778 -0.0105 0.3631 0.053 Uiso 1 1 calc R . .
C22 C 0.6868(6) -0.0730(4) 0.3385(5) 0.050(2) Uani 1 1 d . A .
C23 C 0.5965(6) -0.0797(4) 0.3125(5) 0.052(2) Uani 1 1 d . . .
H23 H 0.5721 -0.1160 0.3004 0.063 Uiso 1 1 calc R . .
C24 C 0.5414(6) -0.0356(3) 0.3037(5) 0.046(2) Uani 1 1 d . . .
H24 H 0.4800 -0.0419 0.2866 0.055 Uiso 1 1 calc R . .
C25 C 0.8739(5) 0.1827(4) 0.3694(6) 0.054(2) Uani 1 1 d . . .
C26 C 0.8789(6) 0.2454(4) 0.3750(7) 0.064(3) Uani 1 1 d . . .
H26A H 0.9333 0.2581 0.3728 0.096 Uiso 1 1 calc R . .
H26B H 0.8788 0.2572 0.4239 0.096 Uiso 1 1 calc R . .
H26C H 0.8280 0.2615 0.3319 0.096 Uiso 1 1 calc R . .
C27 C 0.8861(7) 0.1634(6) 0.3003(7) 0.086(4) Uani 1 1 d . . .
H27A H 0.8795 0.1228 0.2957 0.129 Uiso 1 1 calc R . .
H27B H 0.9451 0.1737 0.3061 0.129 Uiso 1 1 calc R . .
H27C H 0.8417 0.1809 0.2537 0.129 Uiso 1 1 calc R . .
C28 C 0.9475(6) 0.1581(5) 0.4430(6) 0.073(3) Uani 1 1 d . . .
H28A H 0.9465 0.1174 0.4392 0.109 Uiso 1 1 calc R . .
H28B H 0.9382 0.1692 0.4881 0.109 Uiso 1 1 calc R . .
H28C H 1.0048 0.1720 0.4484 0.109 Uiso 1 1 calc R . .
C29 C 0.7484(7) -0.1224(4) 0.3529(6) 0.060(3) Uani 1 1 d . . .
C30 C 0.7745(15) -0.1313(10) 0.2970(13) 0.059(5) Uiso 0.50 1 d P A 1
H30A H 0.8065 -0.0985 0.2919 0.088 Uiso 0.50 1 calc PR A 1
H30B H 0.7228 -0.1379 0.2481 0.088 Uiso 0.50 1 calc PR A 1
H30C H 0.8133 -0.1639 0.3099 0.088 Uiso 0.50 1 calc PR A 1
C31 C 0.8172(13) -0.1166(8) 0.4407(11) 0.056(5) Uiso 0.50 1 d P A 1
H31A H 0.8556 -0.0844 0.4464 0.084 Uiso 0.50 1 calc PR A 1
H31B H 0.8531 -0.1504 0.4570 0.084 Uiso 0.50 1 calc PR A 1
H31C H 0.7855 -0.1112 0.4729 0.084 Uiso 0.50 1 calc PR A 1
C32 C 0.6933(12) -0.1794(7) 0.3619(11) 0.046(4) Uiso 0.50 1 d P A 1
H32A H 0.6296 -0.1728 0.3347 0.069 Uiso 0.50 1 calc PR A 1
H32B H 0.7092 -0.1863 0.4167 0.069 Uiso 0.50 1 calc PR A 1
H32C H 0.7092 -0.2119 0.3396 0.069 Uiso 0.50 1 calc PR A 1
C30' C 0.7345(14) -0.1470(8) 0.2711(11) 0.051(4) Uiso 0.50 1 d P A 2
H30D H 0.7611 -0.1217 0.2468 0.077 Uiso 0.50 1 calc PR A 2
H30E H 0.6713 -0.1506 0.2379 0.077 Uiso 0.50 1 calc PR A 2
H30F H 0.7626 -0.1836 0.2783 0.077 Uiso 0.50 1 calc PR A 2
C31' C 0.8530(13) -0.1021(8) 0.3823(12) 0.055(5) Uiso 0.50 1 d P A 2
H31D H 0.8545 -0.0643 0.3636 0.082 Uiso 0.50 1 calc PR A 2
H31E H 0.8833 -0.1276 0.3617 0.082 Uiso 0.50 1 calc PR A 2
H31F H 0.8827 -0.1026 0.4389 0.082 Uiso 0.50 1 calc PR A 2
C32' C 0.7381(19) -0.1561(12) 0.3995(17) 0.092(8) Uiso 0.50 1 d P A 2
H32D H 0.7766 -0.1451 0.4527 0.137 Uiso 0.50 1 calc PR A 2
H32E H 0.7533 -0.1938 0.3900 0.137 Uiso 0.50 1 calc PR A 2
H32F H 0.6766 -0.1552 0.3919 0.137 Uiso 0.50 1 calc PR A 2
C33 C 0.5143(5) 0.0163(3) 0.1219(5) 0.0400(18) Uani 1 1 d . . .
H33 H 0.4714 -0.0081 0.1250 0.048 Uiso 1 1 calc R . .
C34 C 0.5832(5) -0.0055(3) 0.1122(5) 0.0410(18) Uani 1 1 d . . .
H34 H 0.5871 -0.0448 0.1081 0.049 Uiso 1 1 calc R . .
C35 C 0.6494(5) 0.0285(3) 0.1080(4) 0.0354(16) Uani 1 1 d . . .
C36 C 0.6381(5) 0.0856(3) 0.1141(5) 0.0374(17) Uani 1 1 d . . .
H36 H 0.6814 0.1105 0.1127 0.045 Uiso 1 1 calc R . .
C37 C 0.5665(5) 0.1071(3) 0.1221(4) 0.0350(17) Uani 1 1 d . . .
C38 C 0.5520(5) 0.1666(3) 0.1302(4) 0.0352(17) Uani 1 1 d . . .
C39 C 0.6005(5) 0.2095(3) 0.1191(5) 0.0400(18) Uani 1 1 d . . .
H39 H 0.6454 0.2013 0.1030 0.048 Uiso 1 1 calc R . .
C40 C 0.5837(6) 0.2647(3) 0.1317(5) 0.044(2) Uani 1 1 d . B .
C41 C 0.5182(6) 0.2734(3) 0.1563(5) 0.050(2) Uani 1 1 d . . .
H41 H 0.5056 0.3102 0.1666 0.060 Uiso 1 1 calc R . .
C42 C 0.4711(6) 0.2300(3) 0.1662(6) 0.049(2) Uani 1 1 d . . .
H42 H 0.4268 0.2375 0.1835 0.059 Uiso 1 1 calc R . .
C43 C 0.7328(5) 0.0054(4) 0.1049(5) 0.0424(19) Uani 1 1 d . . .
C44 C 0.7188(8) -0.0567(4) 0.0772(7) 0.071(3) Uani 1 1 d . . .
H44A H 0.6990 -0.0785 0.1102 0.107 Uiso 1 1 calc R . .
H44B H 0.7744 -0.0720 0.0805 0.107 Uiso 1 1 calc R . .
H44C H 0.6740 -0.0585 0.0236 0.107 Uiso 1 1 calc R . .
C45 C 0.8044(7) 0.0076(6) 0.1858(6) 0.075(3) Uani 1 1 d . . .
H45A H 0.8169 0.0465 0.2023 0.112 Uiso 1 1 calc R . .
H45B H 0.8578 -0.0099 0.1873 0.112 Uiso 1 1 calc R . .
H45C H 0.7851 -0.0123 0.2206 0.112 Uiso 1 1 calc R . .
C46 C 0.7573(8) 0.0371(5) 0.0492(8) 0.081(4) Uani 1 1 d . . .
H46A H 0.7092 0.0346 -0.0028 0.121 Uiso 1 1 calc R . .
H46B H 0.8111 0.0213 0.0492 0.121 Uiso 1 1 calc R . .
H46C H 0.7675 0.0763 0.0650 0.121 Uiso 1 1 calc R . .
C47 C 0.6328(6) 0.3136(3) 0.1170(5) 0.045(2) Uani 1 1 d . . .
C48 C 0.5881(13) 0.3721(9) 0.1229(12) 0.059(5) Uiso 0.50 1 d P B 1
H48A H 0.5388 0.3649 0.1364 0.088 Uiso 0.50 1 calc PR B 1
H48B H 0.5663 0.3914 0.0731 0.088 Uiso 0.50 1 calc PR B 1
H48C H 0.6320 0.3954 0.1629 0.088 Uiso 0.50 1 calc PR B 1
C49 C 0.6303(12) 0.3101(8) 0.0375(10) 0.049(4) Uiso 0.50 1 d P B 1
H49A H 0.5728 0.3229 -0.0009 0.074 Uiso 0.50 1 calc PR B 1
H49B H 0.6399 0.2715 0.0265 0.074 Uiso 0.50 1 calc PR B 1
H49C H 0.6768 0.3338 0.0353 0.074 Uiso 0.50 1 calc PR B 1
C50 C 0.7238(12) 0.3124(8) 0.1799(11) 0.053(4) Uiso 0.50 1 d P B 1
H50A H 0.7229 0.3255 0.2281 0.079 Uiso 0.50 1 calc PR B 1
H50B H 0.7618 0.3367 0.1662 0.079 Uiso 0.50 1 calc PR B 1
H50C H 0.7465 0.2742 0.1869 0.079 Uiso 0.50 1 calc PR B 1
C48' C 0.5763(17) 0.3440(11) 0.0487(15) 0.085(7) Uiso 0.50 1 d P B 2
H48D H 0.5253 0.3584 0.0552 0.127 Uiso 0.50 1 calc PR B 2
H48E H 0.5561 0.3191 0.0039 0.127 Uiso 0.50 1 calc PR B 2
H48F H 0.6093 0.3751 0.0406 0.127 Uiso 0.50 1 calc PR B 2
C49' C 0.7145(14) 0.2921(9) 0.0959(13) 0.065(5) Uiso 0.50 1 d P B 2
H49D H 0.7176 0.2513 0.0980 0.097 Uiso 0.50 1 calc PR B 2
H49E H 0.7704 0.3077 0.1334 0.097 Uiso 0.50 1 calc PR B 2
H49F H 0.7035 0.3046 0.0439 0.097 Uiso 0.50 1 calc PR B 2
C50' C 0.6808(14) 0.3454(9) 0.1936(12) 0.064(5) Uiso 0.50 1 d P B 2
H50D H 0.6375 0.3601 0.2106 0.097 Uiso 0.50 1 calc PR B 2
H50E H 0.7144 0.3763 0.1859 0.097 Uiso 0.50 1 calc PR B 2
H50F H 0.7211 0.3201 0.2330 0.097 Uiso 0.50 1 calc PR B 2
P1 P 0.43363(18) 0.84146(10) 0.11614(15) 0.0555(6) Uani 1 1 d . . .
F1 F 0.4472(6) 0.7884(4) 0.0713(6) 0.130(3) Uiso 1 1 d . C .
F2 F 0.4200(6) 0.8899(4) 0.1630(5) 0.110(3) Uiso 1 1 d . C .
F3 F 0.3429(11) 0.8496(8) 0.0429(10) 0.099(5) Uiso 0.50 1 d P C 1
F4 F 0.4785(13) 0.8721(8) 0.0682(11) 0.120(6) Uiso 0.50 1 d P C 1
F5 F 0.5165(9) 0.8186(6) 0.1866(8) 0.074(3) Uiso 0.50 1 d P C 1
F6 F 0.3757(11) 0.8065(7) 0.1530(10) 0.094(4) Uiso 0.50 1 d P C 1
F3' F 0.390(2) 0.8861(12) 0.0504(16) 0.174(10) Uiso 0.50 1 d P C 2
F4' F 0.5325(9) 0.8677(6) 0.1494(8) 0.087(4) Uiso 0.50 1 d P C 2
F5' F 0.4671(13) 0.8033(8) 0.1859(10) 0.105(5) Uiso 0.50 1 d P C 2
F6' F 0.3410(11) 0.8174(7) 0.0913(11) 0.100(5) Uiso 0.50 1 d P C 2
P2 P 0.0126(4) 0.5175(3) 0.9010(4) 0.0761(18) Uani 0.50 1 d PD D 2
F7 F 0.0994(12) 0.5400(9) 0.9682(11) 0.150 Uiso 0.50 1 d PD D 2
F8 F -0.0733(12) 0.4850(9) 0.8644(11) 0.150 Uiso 0.50 1 d PD D 2
F9 F 0.0349(14) 0.5287(9) 0.8391(11) 0.150 Uiso 0.50 1 d PD D 2
F10 F 0.0582(13) 0.4630(7) 0.9131(12) 0.150 Uiso 0.50 1 d PD D 2
F11 F -0.0218(13) 0.4970(9) 0.9645(10) 0.150 Uiso 0.50 1 d PD . 2
F12 F -0.0252(14) 0.5721(8) 0.9069(12) 0.150 Uiso 0.50 1 d PD D 2
P3 P 0.0090(3) 0.6514(2) 0.7591(3) 0.0503(11) Uani 0.50 1 d PD E 1
F13 F -0.0274(14) 0.5918(8) 0.7514(12) 0.148(8) Uiso 0.50 1 d PD E 1
F14 F 0.0364(11) 0.7135(7) 0.7805(10) 0.119(6) Uiso 0.50 1 d PD E 1
F15 F 0.0924(11) 0.6339(8) 0.7566(11) 0.133(6) Uiso 0.50 1 d PD E 1
F16 F -0.0315(9) 0.6616(6) 0.6748(8) 0.094(4) Uiso 0.50 1 d PD E 1
F17 F -0.0739(11) 0.6790(8) 0.7580(11) 0.130(6) Uiso 0.50 1 d PD E 1
F18 F 0.0509(11) 0.6484(8) 0.8449(9) 0.123(6) Uiso 0.50 1 d PD E 1
O1 O 0.7597(4) 0.7203(3) 0.1195(4) 0.0585(17) Uani 1 1 d . . .
C51 C 0.8558(11) 0.6451(6) 0.1581(11) 0.111(6) Uani 1 1 d . . .
H51A H 0.8605 0.6487 0.2107 0.166 Uiso 1 1 calc R . .
H51B H 0.9120 0.6317 0.1602 0.166 Uiso 1 1 calc R . .
H51C H 0.8090 0.6184 0.1291 0.166 Uiso 1 1 calc R . .
C52 C 0.8364(15) 0.6951(10) 0.1228(12) 0.168(10) Uani 1 1 d . . .
H52A H 0.8305 0.6905 0.0694 0.201 Uiso 1 1 calc R . .
H52B H 0.8867 0.7205 0.1501 0.201 Uiso 1 1 calc R . .
C53 C 0.7220(14) 0.7654(11) 0.0707(11) 0.174(11) Uani 1 1 d . . .
H53A H 0.7656 0.7961 0.0874 0.209 Uiso 1 1 calc R . .
H53B H 0.7137 0.7544 0.0182 0.209 Uiso 1 1 calc R . .
C54 C 0.6468(9) 0.7859(6) 0.0649(8) 0.089(4) Uani 1 1 d . . .
H54A H 0.6015 0.7567 0.0467 0.133 Uiso 1 1 calc R . .
H54B H 0.6288 0.8169 0.0282 0.133 Uiso 1 1 calc R . .
H54C H 0.6538 0.7992 0.1156 0.133 Uiso 1 1 calc R . .
O2 O 0.1012(4) 0.9703(3) 0.1247(5) 0.066(2) Uani 1 1 d . . .
C55 C 0.1773(10) 0.8957(5) 0.0990(9) 0.087(4) Uani 1 1 d . . .
H55A H 0.2002 0.9220 0.0728 0.131 Uiso 1 1 calc R . .
H55B H 0.1698 0.8590 0.0747 0.131 Uiso 1 1 calc R . .
H55C H 0.2188 0.8930 0.1536 0.131 Uiso 1 1 calc R . .
C56 C 0.0921(10) 0.9156(5) 0.0929(10) 0.102(5) Uani 1 1 d . . .
H56A H 0.0489 0.9162 0.0380 0.123 Uiso 1 1 calc R . .
H56B H 0.0699 0.8899 0.1210 0.123 Uiso 1 1 calc R . .
C57 C 0.0225(9) 0.9935(8) 0.1186(13) 0.145(8) Uani 1 1 d . . .
H57A H -0.0031 0.9697 0.1460 0.174 Uiso 1 1 calc R . .
H57B H -0.0201 0.9953 0.0635 0.174 Uiso 1 1 calc R . .
C58 C 0.0380(8) 1.0505(7) 0.1523(10) 0.112(6) Uani 1 1 d . . .
H58A H 0.0844 1.0491 0.2053 0.169 Uiso 1 1 calc R . .
H58B H -0.0165 1.0647 0.1528 0.169 Uiso 1 1 calc R . .
H58C H 0.0564 1.0752 0.1211 0.169 Uiso 1 1 calc R . .
O3 O 0.1412(11) 0.8009(7) 0.9086(10) 0.084(5) Uiso 0.50 1 d PD F 2
H3A H 0.1698 0.8097 0.9553 0.125 Uiso 0.50 1 d PR F 2
C59 C 0.1119(19) 0.7455(8) 0.9027(17) 0.097(8) Uiso 0.50 1 d PD F 2
H59A H 0.1029 0.7303 0.8524 0.146 Uiso 0.50 1 calc PR F 2
H59B H 0.0562 0.7444 0.9077 0.146 Uiso 0.50 1 calc PR F 2
H59C H 0.1562 0.7232 0.9439 0.146 Uiso 0.50 1 calc PR F 2
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'
P P 0.1023 0.0942 '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
N5 Pt1 N1 175.9(2) .
N5 Pt1 N6 79.9(3) .
N1 Pt1 N6 96.0(3) .
N5 Pt1 S2 96.27(18) .
N1 Pt1 S2 87.71(18) .
N6 Pt1 S2 174.28(19) .
N5 Pt1 Pt2 97.72(19) .
N1 Pt1 Pt2 83.70(18) .
N6 Pt1 Pt2 98.65(18) .
S2 Pt1 Pt2 86.06(5) .
N3 Pt2 N7 175.4(2) .
N3 Pt2 N8 95.7(3) .
N7 Pt2 N8 79.8(3) .
N3 Pt2 S1 87.40(18) .
N7 Pt2 S1 97.18(18) .
N8 Pt2 S1 174.6(2) .
N3 Pt2 Pt1 83.62(18) .
N7 Pt2 Pt1 95.91(18) .
N8 Pt2 Pt1 98.49(19) .
S1 Pt2 Pt1 86.15(5) .
C1 S1 Pt2 104.3(3) .
C8 S2 Pt1 103.7(3) .
C1 N1 C2 106.8(6) .
C1 N1 Pt1 127.3(5) .
C2 N1 Pt1 125.9(5) .
C1 N2 C7 107.8(6) .
C8 N3 C9 106.2(6) .
C8 N3 Pt2 127.8(5) .
C9 N3 Pt2 125.9(5) .
C8 N4 C14 106.8(6) .
C15 N5 C19 118.3(7) .
C15 N5 Pt1 126.4(5) .
C19 N5 Pt1 115.2(5) .
C24 N6 C20 119.5(7) .
C24 N6 Pt1 125.4(6) .
C20 N6 Pt1 114.9(5) .
C37 N7 C33 118.4(7) .
C37 N7 Pt2 115.5(5) .
C33 N7 Pt2 125.7(5) .
C42 N8 C38 118.9(7) .
C42 N8 Pt2 125.5(6) .
C38 N8 Pt2 115.5(5) .
N1 C1 N2 110.3(7) .
N1 C1 S1 127.9(6) .
N2 C1 S1 121.9(6) .
C7 C2 N1 109.0(7) .
C7 C2 C3 120.1(8) .
N1 C2 C3 130.9(8) .
C4 C3 C2 117.3(9) .
C3 C4 C5 122.6(10) .
C6 C5 C4 120.8(9) .
C5 C6 C7 116.3(9) .
C2 C7 C6 122.9(8) .
C2 C7 N2 106.2(7) .
C6 C7 N2 130.8(8) .
N3 C8 N4 111.9(6) .
N3 C8 S2 127.7(6) .
N4 C8 S2 120.3(6) .
C10 C9 C14 121.8(7) .
C10 C9 N3 130.5(8) .
C14 C9 N3 107.7(7) .
C9 C10 C11 115.9(9) .
C12 C11 C10 122.5(9) .
C11 C12 C13 123.5(8) .
C12 C13 C14 114.5(8) .
N4 C14 C9 107.3(6) .
N4 C14 C13 130.8(8) .
C9 C14 C13 121.8(8) .
N5 C15 C16 123.0(7) .
C15 C16 C17 120.0(8) .
C16 C17 C18 116.8(8) .
C16 C17 C25 122.9(8) .
C18 C17 C25 120.2(8) .
C19 C18 C17 121.2(7) .
N5 C19 C18 120.7(7) .
N5 C19 C20 115.2(7) .
C18 C19 C20 123.8(7) .
N6 C20 C21 120.9(8) .
N6 C20 C19 114.1(7) .
C21 C20 C19 125.0(8) .
C20 C21 C22 120.7(8) .
C23 C22 C21 115.7(8) .
C23 C22 C29 122.0(9) .
C21 C22 C29 122.2(9) .
C24 C23 C22 122.2(8) .
N6 C24 C23 120.7(8) .
C27 C25 C26 110.3(10) .
C27 C25 C17 109.1(7) .
C26 C25 C17 110.8(8) .
C27 C25 C28 109.2(9) .
C26 C25 C28 108.6(8) .
C17 C25 C28 108.7(9) .
C32' C29 C30 130.8(18) .
C32' C29 C22 109.7(16) .
C30 C29 C22 114.1(12) .
C32' C29 C31 64.4(15) .
C30 C29 C31 121.6(14) .
C22 C29 C31 104.7(10) .
C32' C29 C30' 116.7(17) .
C30 C29 C30' 27.7(10) .
C22 C29 C30' 107.9(9) .
C31 C29 C30' 143.9(13) .
C32' C29 C31' 112.8(16) .
C30 C29 C31' 70.1(13) .
C22 C29 C31' 111.7(10) .
C31 C29 C31' 55.5(10) .
C30' C29 C31' 97.5(12) .
C32' C29 C32 34.3(14) .
C30 C29 C32 109.5(13) .
C22 C29 C32 106.8(10) .
C31 C29 C32 98.3(11) .
C30' C29 C32 86.9(11) .
C31' C29 C32 137.7(11) .
C34 C33 N7 121.9(7) .
C33 C34 C35 121.6(7) .
C36 C35 C34 115.3(7) .
C36 C35 C43 121.2(7) .
C34 C35 C43 123.3(7) .
C37 C36 C35 122.2(7) .
N7 C37 C36 120.5(7) .
N7 C37 C38 114.8(7) .
C36 C37 C38 124.6(7) .
N8 C38 C39 121.1(7) .
N8 C38 C37 113.9(6) .
C39 C38 C37 125.0(7) .
C38 C39 C40 120.4(8) .
C41 C40 C39 116.6(7) .
C41 C40 C47 121.1(8) .
C39 C40 C47 122.3(8) .
C42 C41 C40 121.6(8) .
N8 C42 C41 121.4(8) .
C45 C43 C46 112.0(9) .
C45 C43 C35 106.7(7) .
C46 C43 C35 112.1(7) .
C45 C43 C44 108.7(9) .
C46 C43 C44 106.9(9) .
C35 C43 C44 110.5(7) .
C48' C47 C50 142.4(14) .
C48' C47 C49 52.3(13) .
C50 C47 C49 113.1(12) .
C48' C47 C40 111.0(12) .
C50 C47 C40 106.5(10) .
C49 C47 C40 111.1(10) .
C48' C47 C50' 119.1(15) .
C50 C47 C50' 45.6(11) .
C49 C47 C50' 139.9(12) .
C40 C47 C50' 108.1(11) .
C48' C47 C48 58.7(13) .
C50 C47 C48 107.8(12) .
C49 C47 C48 107.7(11) .
C40 C47 C48 110.6(10) .
C50' C47 C48 64.7(11) .
C48' C47 C49' 103.0(14) .
C50 C47 C49' 61.6(11) .
C49 C47 C49' 53.7(10) .
C40 C47 C49' 111.8(10) .
C50' C47 C49' 103.5(12) .
C48 C47 C49' 137.6(12) .
F5' P1 F6' 89.4(10) .
F5' P1 F2 92.0(8) .
F6' P1 F2 94.6(7) .
F5' P1 F5 34.0(7) .
F6' P1 F5 123.1(9) .
F2 P1 F5 93.5(6) .
F5' P1 F3' 170.2(13) .
F6' P1 F3' 86.6(12) .
F2 P1 F3' 79.4(11) .
F5 P1 F3' 150.2(13) .
F5' P1 F3 135.3(10) .
F6' P1 F3 46.1(8) .
F2 P1 F3 95.5(7) .
F5 P1 F3 166.4(9) .
F3' P1 F3 42.4(11) .
F5' P1 F4 134.3(11) .
F6' P1 F4 131.5(10) .
F2 P1 F4 102.2(8) .
F5 P1 F4 101.2(9) .
F3' P1 F4 53.3(11) .
F3 P1 F4 86.9(10) .
F5' P1 F1 84.7(8) .
F6' P1 F1 83.8(7) .
F2 P1 F1 176.3(5) .
F5 P1 F1 84.6(6) .
F3' P1 F1 103.8(11) .
F3 P1 F1 85.8(7) .
F4 P1 F1 81.3(8) .
F5' P1 F4' 87.6(9) .
F6' P1 F4' 175.4(9) .
F2 P1 F4' 82.0(6) .
F5 P1 F4' 54.4(7) .
F3' P1 F4' 95.8(12) .
F3 P1 F4' 137.2(9) .
F4 P1 F4' 52.7(8) .
F1 P1 F4' 99.4(7) .
F5' P1 F6 51.8(9) .
F6' P1 F6 40.3(7) .
F2 P1 F6 82.8(7) .
F5 P1 F6 85.5(8) .
F3' P1 F6 121.7(12) .
F3 P1 F6 85.5(8) .
F4 P1 F6 171.3(9) .
F1 P1 F6 93.9(7) .
F4' P1 F6 135.7(8) .
F9 P2 F12 99.9(12) .
F9 P2 F10 89.7(12) .
F12 P2 F10 168.0(13) .
F9 P2 F8 104.4(12) .
F12 P2 F8 97.8(11) .
F10 P2 F8 86.7(11) .
F9 P2 F7 97.9(12) .
F12 P2 F7 84.9(11) .
F10 P2 F7 86.6(11) .
F8 P2 F7 156.7(12) .
F9 P2 F11 171.4(12) .
F12 P2 F11 84.9(11) .
F10 P2 F11 86.5(11) .
F8 P2 F11 67.7(9) .
F7 P2 F11 89.6(11) .
P2 F8 F11 59.1(9) .
F11 F11 P2 123(2) 3_567
F11 F11 F8 174(3) 3_567
P2 F11 F8 53.3(8) .
F16 P3 F15 90.6(10) .
F16 P3 F18 173.4(10) .
F15 P3 F18 90.9(10) .
F16 P3 F17 85.6(9) .
F15 P3 F17 170.6(11) .
F18 P3 F17 92.0(10) .
F16 P3 F13 94.0(10) .
F15 P3 F13 94.3(11) .
F18 P3 F13 92.3(10) .
F17 P3 F13 94.5(11) .
F16 P3 F14 94.3(9) .
F15 P3 F14 96.0(10) .
F18 P3 F14 79.1(9) .
F17 P3 F14 75.8(9) .
F13 P3 F14 166.7(11) .
C53 O1 C52 120.8(12) .
C51 C52 O1 115.4(17) .
C54 C53 O1 119.4(16) .
C57 O2 C56 114.0(10) .
O2 C56 C55 110.0(10) .
O2 C57 C58 110.3(11) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N5 2.018(6) .
Pt1 N1 2.022(7) .
Pt1 N6 2.045(6) .
Pt1 S2 2.2891(18) .
Pt1 Pt2 2.9788(4) .
Pt2 N3 2.005(6) .
Pt2 N7 2.019(6) .
Pt2 N8 2.037(6) .
Pt2 S1 2.2958(18) .
S1 C1 1.716(8) .
S2 C8 1.729(8) .
N1 C1 1.348(10) .
N1 C2 1.398(10) .
N2 C1 1.363(10) .
N2 C7 1.404(10) .
N3 C8 1.335(10) .
N3 C9 1.414(9) .
N4 C8 1.362(9) .
N4 C14 1.390(10) .
N5 C15 1.345(10) .
N5 C19 1.361(10) .
N6 C24 1.346(10) .
N6 C20 1.357(10) .
N7 C37 1.366(9) .
N7 C33 1.367(10) .
N8 C42 1.346(10) .
N8 C38 1.362(10) .
C2 C7 1.377(12) .
C2 C3 1.416(12) .
C3 C4 1.336(14) .
C4 C5 1.417(16) .
C5 C6 1.378(14) .
C6 C7 1.389(12) .
C9 C10 1.385(11) .
C9 C14 1.390(11) .
C10 C11 1.393(12) .
C11 C12 1.341(14) .
C12 C13 1.399(13) .
C13 C14 1.405(11) .
C15 C16 1.377(12) .
C16 C17 1.386(12) .
C17 C18 1.400(12) .
C17 C25 1.531(12) .
C18 C19 1.382(12) .
C19 C20 1.473(11) .
C20 C21 1.378(11) .
C21 C22 1.403(13) .
C22 C23 1.388(13) .
C22 C29 1.519(11) .
C23 C24 1.367(12) .
C25 C27 1.498(14) .
C25 C26 1.508(14) .
C25 C28 1.541(14) .
C29 C32' 1.27(3) .
C29 C30 1.34(2) .
C29 C31 1.59(2) .
C29 C30' 1.59(2) .
C29 C31' 1.67(2) .
C29 C32 1.70(2) .
C33 C34 1.352(11) .
C34 C35 1.409(11) .
C35 C36 1.396(11) .
C35 C43 1.530(11) .
C36 C37 1.374(11) .
C37 C38 1.470(11) .
C38 C39 1.382(11) .
C39 C40 1.398(12) .
C40 C41 1.385(13) .
C40 C47 1.526(11) .
C41 C42 1.367(12) .
C43 C45 1.502(13) .
C43 C46 1.502(14) .
C43 C44 1.567(13) .
C47 C48' 1.44(3) .
C47 C50 1.487(19) .
C47 C49 1.508(19) .
C47 C50' 1.54(2) .
C47 C48 1.62(2) .
C47 C49' 1.67(2) .
P1 F5' 1.515(18) .
P1 F6' 1.531(16) .
P1 F2 1.545(9) .
P1 F5 1.566(14) .
P1 F3' 1.58(3) .
P1 F3 1.581(16) .
P1 F4 1.59(2) .
P1 F1 1.606(11) .
P1 F4' 1.629(15) .
P1 F6 1.652(16) .
P2 F9 1.413(18) .
P2 F12 1.481(17) .
P2 F10 1.484(17) .
P2 F8 1.522(18) .
P2 F7 1.571(18) .
P2 F11 1.629(18) .
F8 F11 1.76(2) .
F11 F11 1.25(3) 3_567
P3 F16 1.481(14) .
P3 F15 1.482(17) .
P3 F18 1.487(16) .
P3 F17 1.533(17) .
P3 F13 1.540(18) .
P3 F14 1.562(16) .
O1 C53 1.393(19) .
O1 C52 1.399(17) .
C51 C52 1.35(2) .
C53 C54 1.31(2) .
O2 C57 1.391(16) .
O2 C56 1.428(14) .
C55 C56 1.463(19) .
C57 C58 1.49(2) .
O3 C59 1.406(10) .
