#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:57:49 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178762 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/16/4101677.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_4101677
loop_
_publ_author_name
'Cook, Timothy R.'
'Surendranath, Yogesh'
'Nocera, Daniel G.'
_publ_section_title
;
 Chlorine photoelimination from a diplatinum core: circumventing the back
 reaction.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              28
_journal_page_last               29
_journal_paper_doi               10.1021/ja807222p
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C18 H22 Cl4 F24 N2 O8 P4 Pt2'
_chemical_formula_sum            'C18 H22 Cl4 F24 N2 O8 P4 Pt2'
_chemical_formula_weight         1506.24
_chemical_name_common            Pt2(tfepma)2Cl4
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.323(4)
_cell_angle_beta                 90.869(4)
_cell_angle_gamma                110.373(4)
_cell_formula_units_Z            4
_cell_length_a                   11.621(2)
_cell_length_b                   16.506(3)
_cell_length_c                   22.836(4)
_cell_measurement_reflns_used    9446
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.461
_cell_measurement_theta_min      2.0825
_cell_volume                     4104.0(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24923
_diffrn_reflns_theta_full        30.86
_diffrn_reflns_theta_max         30.86
_diffrn_reflns_theta_min         0.89
_exptl_absorpt_coefficient_mu    7.379
_exptl_absorpt_correction_T_max  0.5544
_exptl_absorpt_correction_T_min  0.4942
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.517
_refine_diff_density_min         -3.611
_refine_diff_density_rms         0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1149
_refine_ls_number_reflns         24923
_refine_ls_number_restraints     1105
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0646P)²+58.2079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1549
_reflns_number_gt                18085
_reflns_number_total             24923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja807222p_si_006.cif
_cod_data_source_block           twin5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

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

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' 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 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_cell_volume        4103.8(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4101677
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.20523(3) 0.89784(2) 0.201421(15) 0.01143(7) Uani 1 1 d U . .
Pt2 Pt -0.01324(3) 0.72677(2) 0.180362(15) 0.01212(8) Uani 1 1 d U . .
Pt3 Pt 0.81094(3) 0.60664(2) 0.695468(15) 0.01156(7) Uani 1 1 d U . .
Pt4 Pt 1.03356(3) 0.78111(2) 0.683601(15) 0.01242(8) Uani 1 1 d U . .
Cl1 Cl 0.1591(2) 0.95793(16) 0.28668(10) 0.0186(4) Uani 1 1 d U . .
Cl2 Cl 0.1388(2) 0.99279(15) 0.14734(10) 0.0167(4) Uani 1 1 d U . .
Cl3 Cl 0.0944(2) 0.63466(16) 0.16254(10) 0.0169(4) Uani 1 1 d U . .
Cl4 Cl -0.1451(2) 0.80007(16) 0.19725(10) 0.0181(4) Uani 1 1 d U . .
Cl5 Cl 0.8747(2) 0.51037(16) 0.63944(10) 0.0175(4) Uani 1 1 d U . .
Cl6 Cl 0.8360(2) 0.53441(15) 0.77840(10) 0.0162(4) Uani 1 1 d U . .
Cl7 Cl 0.9257(2) 0.87322(16) 0.66910(10) 0.0177(4) Uani 1 1 d U . .
Cl8 Cl 1.1667(2) 0.70830(18) 0.69786(10) 0.0216(5) Uani 1 1 d U . .
P1 P 0.2498(2) 0.85731(17) 0.11398(11) 0.0136(4) Uani 1 1 d U . .
P2 P -0.0033(2) 0.75066(16) 0.08304(10) 0.0125(4) Uani 1 1 d U . .
P3 P 0.0083(2) 0.71148(17) 0.27838(11) 0.0141(4) Uani 1 1 d U . .
P4 P 0.2654(2) 0.81687(16) 0.26213(10) 0.0123(4) Uani 1 1 d U . .
P5 P 0.7668(2) 0.65022(16) 0.60936(10) 0.0120(4) Uani 1 1 d U . .
P6 P 1.0212(2) 0.75814(16) 0.58517(11) 0.0132(4) Uani 1 1 d U . .
P7 P 1.0193(2) 0.80159(16) 0.78169(11) 0.0138(4) Uani 1 1 d U . .
P8 P 0.7596(2) 0.69120(16) 0.75921(11) 0.0135(4) Uani 1 1 d U . .
N1 N 0.1325(7) 0.8190(5) 0.0645(3) 0.0131(14) Uani 1 1 d U . .
N2 N 0.1550(7) 0.7491(5) 0.3008(3) 0.0139(14) Uani 1 1 d U . .
N3 N 0.8841(7) 0.6918(5) 0.5632(3) 0.0127(14) Uani 1 1 d U . .
N4 N 0.8750(7) 0.7532(5) 0.8036(3) 0.0132(14) Uani 1 1 d U . .
O1 O 0.3203(7) 0.7908(4) 0.1141(3) 0.0161(13) Uani 1 1 d U . .
O2 O 0.3355(6) 0.9356(4) 0.0776(3) 0.0131(12) Uani 1 1 d U . .
O3 O -0.0133(6) 0.6702(5) 0.0407(3) 0.0164(13) Uani 1 1 d U . .
O4 O -0.1033(6) 0.7798(5) 0.0497(3) 0.0162(13) Uani 1 1 d U . .
O5 O -0.0422(7) 0.6166(5) 0.3031(3) 0.0181(13) Uani 1 1 d U . .
O6 O -0.0427(6) 0.7632(5) 0.3242(3) 0.0176(14) Uani 1 1 d U . .
O7 O 0.3522(6) 0.8691(5) 0.3152(3) 0.0178(13) Uani 1 1 d U . .
O8 O 0.3427(6) 0.7663(4) 0.2323(3) 0.0166(13) Uani 1 1 d U . .
O9 O 0.6932(6) 0.7141(5) 0.6135(3) 0.0156(13) Uani 1 1 d U . .
O10 O 0.6829(6) 0.5737(4) 0.5676(3) 0.0146(12) Uani 1 1 d U . .
O11 O 1.0324(6) 0.8394(4) 0.5461(3) 0.0161(13) Uani 1 1 d U B .
O12 O 1.1178(6) 0.7266(5) 0.5517(3) 0.0176(13) Uani 1 1 d U . .
O13 O 1.0501(7) 0.8978(5) 0.8061(3) 0.0181(13) Uani 1 1 d U . .
O14 O 1.1004(6) 0.7729(5) 0.8285(3) 0.0172(13) Uani 1 1 d U . .
O15 O 0.6709(6) 0.6431(5) 0.8095(3) 0.0173(13) Uani 1 1 d U . .
O16 O 0.6902(7) 0.7482(4) 0.7307(3) 0.0160(13) Uani 1 1 d U . .
C1 C 0.1479(10) 0.8468(7) 0.0020(4) 0.021(2) Uani 1 1 d U . .
H1A H 0.0708 0.8186 -0.0201 0.031 Uiso 1 1 calc R . .
H1B H 0.2133 0.8303 -0.0156 0.031 Uiso 1 1 calc R . .
H1C H 0.1698 0.9097 0.0010 0.031 Uiso 1 1 calc R . .
C2 C 0.3394(10) 0.7471(7) 0.0628(5) 0.022(2) Uani 1 1 d U . .
H2A H 0.3458 0.7835 0.0284 0.026 Uiso 1 1 calc R . .
H2B H 0.2695 0.6923 0.0559 0.026 Uiso 1 1 calc R . .
C3 C 0.4563(12) 0.7287(8) 0.0718(5) 0.028(2) Uani 1 1 d U . .
C4 C 0.4519(10) 0.9868(7) 0.1025(5) 0.0201(18) Uani 1 1 d U . .
H4A H 0.5148 0.9617 0.0915 0.024 Uiso 1 1 calc R . .
H4B H 0.4479 0.9884 0.1458 0.024 Uiso 1 1 calc R . .
C5 C 0.4855(10) 1.0772(7) 0.0797(5) 0.0222(19) Uani 1 1 d U . .
C6 C -0.1129(11) 0.5893(7) 0.0450(5) 0.025(2) Uani 1 1 d U . .
H6A H -0.1821 0.5983 0.0655 0.030 Uiso 1 1 calc R . .
H6B H -0.0857 0.5484 0.0676 0.030 Uiso 1 1 calc R . .
C7 C -0.1530(14) 0.5531(8) -0.0161(6) 0.036(3) Uani 1 1 d U . .
C8 C -0.1341(9) 0.8554(7) 0.0645(4) 0.0183(18) Uani 1 1 d U . .
H8A H -0.0621 0.9017 0.0823 0.022 Uiso 1 1 calc R . .
H8B H -0.2019 0.8409 0.0926 0.022 Uiso 1 1 calc R . .
C9 C -0.1728(10) 0.8837(7) 0.0074(5) 0.0203(19) Uani 1 1 d U . .
C10 C 0.1817(10) 0.7335(7) 0.3631(4) 0.021(2) Uani 1 1 d U . .
H10A H 0.2705 0.7578 0.3711 0.032 Uiso 1 1 calc R . .
H10B H 0.1523 0.6712 0.3695 0.032 Uiso 1 1 calc R . .
H10C H 0.1399 0.7613 0.3895 0.032 Uiso 1 1 calc R . .
C11 C -0.0974(9) 0.5384(6) 0.2691(4) 0.0151(17) Uani 1 1 d U . .
H11A H -0.0520 0.4984 0.2755 0.018 Uiso 1 1 calc R . .
H11B H -0.0961 0.5509 0.2269 0.018 Uiso 1 1 calc R . .
C12 C -0.2260(9) 0.4989(7) 0.2883(4) 0.0176(17) Uani 1 1 d U . .
C13 C -0.1709(9) 0.7404(7) 0.3367(5) 0.0190(18) Uani 1 1 d U . .
H13A H -0.1990 0.6873 0.3597 0.023 Uiso 1 1 calc R . .
H13B H -0.2204 0.7298 0.2998 0.023 Uiso 1 1 calc R . .
C14 C -0.1846(10) 0.8137(7) 0.3705(4) 0.0199(19) Uani 1 1 d U . .
C15 C 0.4549(10) 0.9441(7) 0.3054(5) 0.026(2) Uani 1 1 d U . .
H15A H 0.4278 0.9895 0.2888 0.031 Uiso 1 1 calc R . .
H15B H 0.5103 0.9306 0.2773 0.031 Uiso 1 1 calc R . .
C16 C 0.5206(14) 0.9747(9) 0.3629(7) 0.040(3) Uani 1 1 d U . .
C17 C 0.3411(9) 0.6812(6) 0.2452(5) 0.0167(17) Uani 1 1 d U . .
H17A H 0.3348 0.6470 0.2083 0.020 Uiso 1 1 calc R . .
H17B H 0.2691 0.6511 0.2690 0.020 Uiso 1 1 calc R . .
C18 C 0.4577(10) 0.6889(7) 0.2783(5) 0.022(2) Uani 1 1 d U . .
C19 C 0.8610(9) 0.6697(7) 0.4986(4) 0.0188(19) Uani 1 1 d U . .
H19A H 0.9364 0.6982 0.4774 0.028 Uiso 1 1 calc R . .
H19B H 0.7958 0.6895 0.4842 0.028 Uiso 1 1 calc R . .
H19C H 0.8359 0.6069 0.4923 0.028 Uiso 1 1 calc R . .
C20 C 0.6904(10) 0.7803(6) 0.5742(4) 0.0186(18) Uani 1 1 d U . .
H20A H 0.7598 0.7931 0.5471 0.022 Uiso 1 1 calc R . .
H20B H 0.6984 0.8341 0.5968 0.022 Uiso 1 1 calc R . .
C21 C 0.5699(11) 0.7490(7) 0.5398(5) 0.022(2) Uani 1 1 d U . .
C22 C 0.6024(9) 0.4898(6) 0.5845(4) 0.0136(16) Uani 1 1 d U . .
H22A H 0.6383 0.4710 0.6189 0.016 Uiso 1 1 calc R . .
H22B H 0.5932 0.4472 0.5520 0.016 Uiso 1 1 calc R . .
C23 C 0.4793(9) 0.4937(7) 0.5993(5) 0.0201(19) Uani 1 1 d U . .
C24 C 1.1340(10) 0.9185(8) 0.5546(5) 0.028(2) Uani 1 1 d U . .
H24A H 1.2075 0.9064 0.5684 0.034 Uiso 1 1 calc R A 1
H24B H 1.1146 0.9559 0.5845 0.034 Uiso 1 1 calc R A 1
C26 C 1.1478(9) 0.6519(7) 0.5639(4) 0.0169(18) Uani 1 1 d U . .
H26A H 1.0797 0.6093 0.5845 0.020 Uiso 1 1 calc R . .
H26B H 1.2228 0.6680 0.5892 0.020 Uiso 1 1 calc R . .
C27 C 1.1687(9) 0.6142(7) 0.5062(4) 0.0183(18) Uani 1 1 d U . .
C28 C 1.1205(9) 0.9740(7) 0.7772(5) 0.0189(18) Uani 1 1 d U . .
H28A H 1.0831 1.0191 0.7824 0.023 Uiso 1 1 calc R . .
H28B H 1.1224 0.9613 0.7347 0.023 Uiso 1 1 calc R . .
C29 C 1.2481(10) 1.0053(8) 0.8030(5) 0.024(2) Uani 1 1 d U . .
C30 C 1.0784(9) 0.6825(7) 0.8356(4) 0.0174(18) Uani 1 1 d U . .
H30A H 1.0656 0.6520 0.7969 0.021 Uiso 1 1 calc R . .
H30B H 1.0043 0.6561 0.8590 0.021 Uiso 1 1 calc R . .
C31 C 1.1920(10) 0.6760(7) 0.8672(4) 0.0203(19) Uani 1 1 d U . .
C32 C 0.5559(9) 0.5753(7) 0.7959(4) 0.0194(19) Uani 1 1 d U . .
H32A H 0.5696 0.5245 0.7776 0.023 Uiso 1 1 calc R . .
H32B H 0.5052 0.5955 0.7687 0.023 Uiso 1 1 calc R . .
C33 C 0.4938(12) 0.5525(9) 0.8539(5) 0.034(2) Uani 1 1 d U . .
C34 C 0.6634(10) 0.8149(7) 0.7643(5) 0.023(2) Uani 1 1 d U . .
H34A H 0.7299 0.8716 0.7608 0.027 Uiso 1 1 calc R . .
H34B H 0.6540 0.8005 0.8063 0.027 Uiso 1 1 calc R . .
C35 C 0.5437(11) 0.8168(7) 0.7379(5) 0.024(2) Uani 1 1 d U . .
C103 C 0.8512(10) 0.7738(7) 0.8653(4) 0.019(2) Uani 1 1 d U . .
H10F H 0.9282 0.8109 0.8844 0.029 Uiso 1 1 calc R . .
H10G H 0.8178 0.7201 0.8867 0.029 Uiso 1 1 calc R . .
H10D H 0.7920 0.8040 0.8653 0.029 Uiso 1 1 calc R . .
F1 F 0.4486(9) 0.6753(6) 0.1147(4) 0.054(2) Uani 1 1 d U . .
F2 F 0.5512(7) 0.8009(6) 0.0824(4) 0.046(2) Uani 1 1 d U . .
F3 F 0.4784(8) 0.6922(6) 0.0228(4) 0.043(2) Uani 1 1 d U . .
F4 F 0.6015(6) 1.1219(5) 0.0954(3) 0.0331(16) Uani 1 1 d U . .
F5 F 0.4799(7) 1.0773(4) 0.0208(3) 0.0277(14) Uani 1 1 d U . .
F6 F 0.4155(6) 1.1192(4) 0.0996(3) 0.0287(14) Uani 1 1 d U . .
F7 F -0.2388(10) 0.4760(6) -0.0134(4) 0.060(3) Uani 1 1 d U . .
F8 F -0.0575(9) 0.5438(6) -0.0447(4) 0.051(2) Uani 1 1 d U . .
F9 F -0.1907(9) 0.6035(6) -0.0478(4) 0.060(3) Uani 1 1 d U . .
F10 F -0.2611(6) 0.8184(4) -0.0211(3) 0.0266(14) Uani 1 1 d U . .
F11 F -0.2166(7) 0.9470(5) 0.0184(3) 0.0304(16) Uani 1 1 d U . .
F12 F -0.0808(6) 0.9133(4) -0.0289(3) 0.0275(14) Uani 1 1 d U . .
F13 F -0.2850(6) 0.4247(4) 0.2588(3) 0.0259(14) Uani 1 1 d U . .
F14 F -0.2906(6) 0.5510(4) 0.2795(3) 0.0235(13) Uani 1 1 d U . .
F15 F -0.2324(6) 0.4816(5) 0.3459(3) 0.0290(15) Uani 1 1 d U . .
F16 F -0.2996(7) 0.7929(5) 0.3890(3) 0.0377(18) Uani 1 1 d U . .
F17 F -0.1125(7) 0.8374(5) 0.4181(3) 0.0348(16) Uani 1 1 d U . .
F18 F -0.1631(8) 0.8852(5) 0.3391(3) 0.0379(18) Uani 1 1 d U . .
F19 F 0.4506(11) 0.9985(8) 0.3999(5) 0.085(4) Uani 1 1 d U . .
F20 F 0.5540(13) 0.9165(7) 0.3880(6) 0.106(5) Uani 1 1 d U . .
F21 F 0.6198(8) 1.0455(6) 0.3551(4) 0.062(3) Uani 1 1 d U . .
F22 F 0.4654(7) 0.6099(4) 0.2833(3) 0.0306(15) Uani 1 1 d U . .
F23 F 0.5591(6) 0.7385(5) 0.2538(4) 0.0410(19) Uani 1 1 d U . .
F24 F 0.4594(7) 0.7201(5) 0.3335(3) 0.0348(16) Uani 1 1 d U . .
F25 F 0.5633(6) 0.6846(4) 0.5011(3) 0.0280(14) Uani 1 1 d U . .
F26 F 0.5557(6) 0.8122(5) 0.5091(3) 0.0312(16) Uani 1 1 d U . .
F27 F 0.4727(6) 0.7178(5) 0.5746(3) 0.0299(15) Uani 1 1 d U . .
F28 F 0.4870(6) 0.5455(4) 0.6460(3) 0.0247(13) Uani 1 1 d U . .
F29 F 0.4267(6) 0.5208(5) 0.5558(3) 0.0284(15) Uani 1 1 d U . .
F30 F 0.4040(6) 0.4133(4) 0.6120(3) 0.0242(13) Uani 1 1 d U . .
F34 F 1.2003(7) 0.5450(5) 0.5157(3) 0.0282(14) Uani 1 1 d U . .
F35 F 1.0675(6) 0.5889(5) 0.4714(3) 0.0254(14) Uani 1 1 d U . .
F36 F 1.2585(6) 0.6702(5) 0.4771(3) 0.0273(14) Uani 1 1 d U . .
F37 F 1.3161(6) 1.0810(5) 0.7792(3) 0.0329(16) Uani 1 1 d U . .
F38 F 1.3071(6) 0.9499(5) 0.7938(3) 0.0304(15) Uani 1 1 d U . .
F39 F 1.2516(7) 1.0203(5) 0.8615(3) 0.0375(18) Uani 1 1 d U . .
F40 F 1.2948(6) 0.7139(5) 0.8401(3) 0.0294(15) Uani 1 1 d U . .
F41 F 1.2048(7) 0.7084(5) 0.9220(3) 0.0287(15) Uani 1 1 d U . .
F42 F 1.1739(7) 0.5909(4) 0.8709(3) 0.0302(15) Uani 1 1 d U . .
F43 F 0.5598(8) 0.5236(7) 0.8911(4) 0.062(3) Uani 1 1 d U . .
F44 F 0.4746(9) 0.6183(7) 0.8791(4) 0.067(3) Uani 1 1 d U . .
F45 F 0.3858(7) 0.4890(6) 0.8449(3) 0.052(2) Uani 1 1 d U . .
F46 F 0.4540(7) 0.7429(5) 0.7397(4) 0.0389(18) Uani 1 1 d U . .
F47 F 0.5121(6) 0.8767(5) 0.7691(3) 0.0298(15) Uani 1 1 d U . .
F48 F 0.5569(7) 0.8428(5) 0.6828(3) 0.0319(16) Uani 1 1 d U . .
C25A C 1.1573(19) 0.9611(17) 0.4992(10) 0.038(4) Uani 0.51(2) 1 d PDU B 1
F31A F 1.062(2) 0.9828(14) 0.4826(14) 0.091(10) Uani 0.51(2) 1 d PDU B 1
F32A F 1.177(3) 0.9132(18) 0.4568(11) 0.092(10) Uani 0.51(2) 1 d PDU B 1
F33A F 1.250(2) 1.0362(15) 0.5055(19) 0.057(7) Uani 0.51(2) 1 d PDU B 1
C25B C 1.204(2) 0.9442(17) 0.4997(10) 0.038(4) Uani 0.49(2) 1 d PDU B 2
F31B F 1.130(3) 0.9461(17) 0.4552(10) 0.073(10) Uani 0.49(2) 1 d PDU B 2
F32B F 1.258(2) 0.8884(15) 0.4868(12) 0.077(8) Uani 0.49(2) 1 d PDU B 2
F33B F 1.288(2) 1.0228(15) 0.5064(18) 0.052(7) Uani 0.49(2) 1 d PDU B 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'
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
P4 Pt1 P1 103.39(9) . . ?
P4 Pt1 Cl1 84.11(9) . . ?
P1 Pt1 Cl1 171.95(9) . . ?
P4 Pt1 Cl2 173.07(9) . . ?
P1 Pt1 Cl2 83.43(9) . . ?
Cl1 Pt1 Cl2 89.02(8) . . ?
P4 Pt1 Pt2 81.84(7) . . ?
P1 Pt1 Pt2 79.56(7) . . ?
Cl1 Pt1 Pt2 104.70(7) . . ?
Cl2 Pt1 Pt2 100.84(6) . . ?
P2 Pt2 P3 171.35(9) . . ?
P2 Pt2 Cl4 94.30(9) . . ?
P3 Pt2 Cl4 90.82(9) . . ?
P2 Pt2 Cl3 86.64(8) . . ?
P3 Pt2 Cl3 89.32(9) . . ?
Cl4 Pt2 Cl3 171.58(9) . . ?
P2 Pt2 Pt1 89.17(6) . . ?
P3 Pt2 Pt1 83.93(7) . . ?
Cl4 Pt2 Pt1 89.14(7) . . ?
Cl3 Pt2 Pt1 99.24(6) . . ?
P8 Pt3 P5 103.12(9) . . ?
P8 Pt3 Cl6 84.23(9) . . ?
P5 Pt3 Cl6 168.95(9) . . ?
P8 Pt3 Cl5 172.21(9) . . ?
P5 Pt3 Cl5 84.65(9) . . ?
Cl6 Pt3 Cl5 88.17(8) . . ?
P8 Pt3 Pt4 79.49(7) . . ?
P5 Pt3 Pt4 78.86(7) . . ?
Cl6 Pt3 Pt4 110.91(6) . . ?
Cl5 Pt3 Pt4 101.72(6) . . ?
P6 Pt4 P7 172.48(9) . . ?
P6 Pt4 Cl8 93.98(9) . . ?
P7 Pt4 Cl8 91.96(9) . . ?
P6 Pt4 Cl7 86.81(9) . . ?
P7 Pt4 Cl7 88.02(9) . . ?
Cl8 Pt4 Cl7 171.26(10) . . ?
P6 Pt4 Pt3 88.92(6) . . ?
P7 Pt4 Pt3 86.51(7) . . ?
Cl8 Pt4 Pt3 89.59(8) . . ?
Cl7 Pt4 Pt3 99.12(7) . . ?
O1 P1 O2 103.9(4) . . ?
O1 P1 N1 107.0(4) . . ?
O2 P1 N1 98.1(4) . . ?
O1 P1 Pt1 115.6(3) . . ?
O2 P1 Pt1 113.3(3) . . ?
N1 P1 Pt1 116.9(3) . . ?
O4 P2 O3 97.2(4) . . ?
O4 P2 N1 106.3(4) . . ?
O3 P2 N1 100.0(4) . . ?
O4 P2 Pt2 121.4(3) . . ?
O3 P2 Pt2 116.7(3) . . ?
N1 P2 Pt2 112.3(3) . . ?
O6 P3 O5 101.6(4) . . ?
O6 P3 N2 98.1(4) . . ?
O5 P3 N2 103.7(4) . . ?
O6 P3 Pt2 120.5(3) . . ?
O5 P3 Pt2 118.0(3) . . ?
N2 P3 Pt2 112.0(3) . . ?
O8 P4 O7 103.5(4) . . ?
O8 P4 N2 109.4(4) . . ?
O7 P4 N2 98.4(4) . . ?
O8 P4 Pt1 114.0(3) . . ?
O7 P4 Pt1 114.6(3) . . ?
N2 P4 Pt1 115.4(3) . . ?
O9 P5 O10 103.8(4) . . ?
O9 P5 N3 108.1(4) . . ?
O10 P5 N3 97.9(4) . . ?
O9 P5 Pt3 114.2(3) . . ?
O10 P5 Pt3 113.5(3) . . ?
N3 P5 Pt3 117.3(3) . . ?
O12 P6 O11 97.7(4) . . ?
O12 P6 N3 106.2(4) . . ?
O11 P6 N3 100.1(4) . . ?
O12 P6 Pt4 121.4(3) . . ?
O11 P6 Pt4 116.7(3) . . ?
N3 P6 Pt4 111.8(3) . . ?
O13 P7 O14 97.4(4) . . ?
O13 P7 N4 102.2(4) . . ?
O14 P7 N4 103.7(4) . . ?
O13 P7 Pt4 117.7(3) . . ?
O14 P7 Pt4 122.0(3) . . ?
N4 P7 Pt4 111.1(3) . . ?
O16 P8 O15 103.4(4) . . ?
O16 P8 N4 110.1(4) . . ?
O15 P8 N4 96.6(4) . . ?
O16 P8 Pt3 114.1(3) . . ?
O15 P8 Pt3 115.9(3) . . ?
N4 P8 Pt3 115.0(3) . . ?
C1 N1 P2 117.8(7) . . ?
C1 N1 P1 120.8(7) . . ?
P2 N1 P1 121.5(5) . . ?
C10 N2 P4 119.3(6) . . ?
C10 N2 P3 116.8(6) . . ?
P4 N2 P3 122.9(5) . . ?
C19 N3 P6 118.3(6) . . ?
C19 N3 P5 118.5(6) . . ?
P6 N3 P5 123.2(5) . . ?
C103 N4 P7 115.5(7) . . ?
C103 N4 P8 120.6(7) . . ?
P7 N4 P8 123.7(5) . . ?
C2 O1 P1 123.6(6) . . ?
C4 O2 P1 118.2(6) . . ?
C6 O3 P2 121.0(6) . . ?
C8 O4 P2 125.7(6) . . ?
C11 O5 P3 126.0(6) . . ?
C13 O6 P3 123.5(7) . . ?
C15 O7 P4 120.8(7) . . ?
C17 O8 P4 127.3(6) . . ?
C20 O9 P5 129.5(6) . . ?
C22 O10 P5 127.3(6) . . ?
C24 O11 P6 120.5(7) . . ?
C26 O12 P6 126.4(6) . . ?
C28 O13 P7 125.7(6) . . ?
C30 O14 P7 119.3(6) . . ?
C32 O15 P8 121.1(6) . . ?
C34 O16 P8 121.6(6) . . ?
O1 C2 C3 108.1(9) . . ?
F1 C3 F2 109.1(11) . . ?
F1 C3 F3 108.1(10) . . ?
F2 C3 F3 107.5(10) . . ?
F1 C3 C2 112.1(10) . . ?
F2 C3 C2 111.4(10) . . ?
F3 C3 C2 108.5(10) . . ?
O2 C4 C5 108.2(8) . . ?
F6 C5 F4 108.6(9) . . ?
F6 C5 F5 107.5(9) . . ?
F4 C5 F5 106.3(8) . . ?
F6 C5 C4 113.4(9) . . ?
F4 C5 C4 108.7(9) . . ?
F5 C5 C4 112.1(9) . . ?
O3 C6 C7 108.2(9) . . ?
F9 C7 F7 110.8(12) . . ?
F9 C7 F8 105.5(12) . . ?
F7 C7 F8 107.7(11) . . ?
F9 C7 C6 113.0(11) . . ?
F7 C7 C6 109.5(11) . . ?
F8 C7 C6 110.0(12) . . ?
O4 C8 C9 105.6(8) . . ?
F12 C9 F11 107.8(9) . . ?
F12 C9 F10 107.1(8) . . ?
F11 C9 F10 108.4(9) . . ?
F12 C9 C8 112.6(9) . . ?
F11 C9 C8 109.1(8) . . ?
F10 C9 C8 111.7(9) . . ?
O5 C11 C12 107.3(8) . . ?
F13 C12 F14 106.9(8) . . ?
F13 C12 F15 107.5(8) . . ?
F14 C12 F15 106.6(8) . . ?
F13 C12 C11 111.4(8) . . ?
F14 C12 C11 111.7(8) . . ?
F15 C12 C11 112.4(8) . . ?
O6 C13 C14 107.2(9) . . ?
F17 C14 F16 106.0(8) . . ?
F17 C14 F18 106.4(9) . . ?
F16 C14 F18 106.0(9) . . ?
F17 C14 C13 114.3(9) . . ?
F16 C14 C13 110.1(9) . . ?
F18 C14 C13 113.4(8) . . ?
O7 C15 C16 107.8(10) . . ?
F20 C16 F19 107.5(15) . . ?
F20 C16 F21 109.4(13) . . ?
F19 C16 F21 106.2(12) . . ?
F20 C16 C15 113.0(12) . . ?
F19 C16 C15 111.1(12) . . ?
F21 C16 C15 109.5(12) . . ?
O8 C17 C18 108.9(8) . . ?
F23 C18 F22 107.6(8) . . ?
F23 C18 F24 106.9(10) . . ?
F22 C18 F24 105.9(9) . . ?
F23 C18 C17 114.5(9) . . ?
F22 C18 C17 109.4(9) . . ?
F24 C18 C17 112.1(8) . . ?
O9 C20 C21 108.8(8) . . ?
F26 C21 F25 106.6(9) . . ?
F26 C21 F27 108.4(8) . . ?
F25 C21 F27 106.1(9) . . ?
F26 C21 C20 110.9(9) . . ?
F25 C21 C20 112.2(9) . . ?
F27 C21 C20 112.3(9) . . ?
O10 C22 C23 109.9(8) . . ?
F29 C23 F28 107.9(9) . . ?
F29 C23 F30 107.5(8) . . ?
F28 C23 F30 108.1(8) . . ?
F29 C23 C22 113.3(8) . . ?
F28 C23 C22 111.3(8) . . ?
F30 C23 C22 108.5(8) . . ?
O11 C24 C25A 108.0(11) . . ?
O11 C24 C25B 111.5(12) . . ?
O12 C26 C27 107.3(8) . . ?
F36 C27 F34 107.8(8) . . ?
F36 C27 F35 107.7(8) . . ?
F34 C27 F35 107.9(9) . . ?
F36 C27 C26 111.8(9) . . ?
F34 C27 C26 109.4(8) . . ?
F35 C27 C26 112.0(8) . . ?
O13 C28 C29 108.4(9) . . ?
F38 C29 F39 106.4(10) . . ?
F38 C29 F37 107.1(8) . . ?
F39 C29 F37 106.6(9) . . ?
F38 C29 C28 113.1(10) . . ?
F39 C29 C28 113.1(9) . . ?
F37 C29 C28 110.2(9) . . ?
O14 C30 C31 106.8(8) . . ?
F40 C31 F41 108.3(9) . . ?
F40 C31 F42 109.0(9) . . ?
F41 C31 F42 106.8(8) . . ?
F40 C31 C30 113.7(8) . . ?
F41 C31 C30 112.1(9) . . ?
F42 C31 C30 106.7(9) . . ?
O15 C32 C33 105.2(8) . . ?
F44 C33 F45 108.6(12) . . ?
F44 C33 F43 108.2(12) . . ?
F45 C33 F43 107.2(11) . . ?
F44 C33 C32 112.1(11) . . ?
F45 C33 C32 108.8(10) . . ?
F43 C33 C32 111.7(11) . . ?
O16 C34 C35 104.9(8) . . ?
F46 C35 F48 109.2(10) . . ?
F46 C35 F47 108.4(9) . . ?
F48 C35 F47 106.6(9) . . ?
F46 C35 C34 113.3(9) . . ?
F48 C35 C34 111.7(10) . . ?
F47 C35 C34 107.4(9) . . ?
F32A C25A F31A 107(2) . . ?
F32A C25A F33A 111(2) . . ?
F31A C25A F33A 104(2) . . ?
F32A C25A C24 113(2) . . ?
F31A C25A C24 110.3(19) . . ?
F33A C25A C24 110(2) . . ?
F32B C25B F33B 110(2) . . ?
F32B C25B F31B 109(2) . . ?
F33B C25B F31B 107(2) . . ?
F32B C25B C24 109(2) . . ?
F33B C25B C24 110(2) . . ?
F31B C25B C24 111(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P4 2.215(2) . ?
Pt1 P1 2.217(2) . ?
Pt1 Cl1 2.318(2) . ?
Pt1 Cl2 2.341(2) . ?
Pt1 Pt2 3.0918(7) . ?
Pt2 P2 2.264(2) . ?
Pt2 P3 2.278(3) . ?
Pt2 Cl4 2.291(2) . ?
Pt2 Cl3 2.314(2) . ?
Pt3 P8 2.221(2) . ?
Pt3 P5 2.222(2) . ?
Pt3 Cl6 2.328(2) . ?
Pt3 Cl5 2.338(2) . ?
Pt3 Pt4 3.1512(7) . ?
Pt4 P6 2.265(3) . ?
Pt4 P7 2.275(3) . ?
Pt4 Cl8 2.289(2) . ?
Pt4 Cl7 2.308(2) . ?
P1 O1 1.582(7) . ?
P1 O2 1.591(7) . ?
P1 N1 1.690(8) . ?
P2 O4 1.593(7) . ?
P2 O3 1.595(7) . ?
P2 N1 1.657(8) . ?
P3 O6 1.581(7) . ?
P3 O5 1.590(7) . ?
P3 N2 1.666(8) . ?
P4 O8 1.575(7) . ?
P4 O7 1.594(8) . ?
P4 N2 1.660(8) . ?
P5 O9 1.575(7) . ?
P5 O10 1.586(7) . ?
P5 N3 1.693(8) . ?
P6 O12 1.591(7) . ?
P6 O11 1.597(7) . ?
P6 N3 1.651(8) . ?
P7 O13 1.588(8) . ?
P7 O14 1.601(7) . ?
P7 N4 1.676(8) . ?
P8 O16 1.582(7) . ?
P8 O15 1.588(7) . ?
P8 N4 1.682(8) . ?
N1 C1 1.503(13) . ?
N2 C10 1.500(12) . ?
N3 C19 1.509(13) . ?
N4 C103 1.495(12) . ?
O1 C2 1.422(12) . ?
O2 C4 1.424(12) . ?
O3 C6 1.438(13) . ?
O4 C8 1.447(12) . ?
O5 C11 1.429(12) . ?
O6 C13 1.439(11) . ?
O7 C15 1.414(12) . ?
O8 C17 1.435(11) . ?
O9 C20 1.438(12) . ?
O10 C22 1.440(11) . ?
O11 C24 1.429(13) . ?
O12 C26 1.425(12) . ?
O13 C28 1.423(12) . ?
O14 C30 1.436(12) . ?
O15 C32 1.437(12) . ?
O16 C34 1.453(11) . ?
C2 C3 1.503(15) . ?
C3 F1 1.316(14) . ?
C3 F2 1.326(16) . ?
C3 F3 1.329(12) . ?
C4 C5 1.512(15) . ?
C5 F6 1.318(12) . ?
C5 F4 1.330(12) . ?
C5 F5 1.345(12) . ?
C6 C7 1.505(17) . ?
C7 F9 1.297(16) . ?
C7 F7 1.319(15) . ?
C7 F8 1.348(17) . ?
C8 C9 1.511(14) . ?
C9 F12 1.324(13) . ?
C9 F11 1.332(11) . ?
C9 F10 1.347(13) . ?
C11 C12 1.485(13) . ?
C12 F13 1.337(12) . ?
C12 F14 1.340(11) . ?
C12 F15 1.349(12) . ?
C13 C14 1.476(14) . ?
C14 F17 1.328(13) . ?
C14 F16 1.337(12) . ?
C14 F18 1.346(13) . ?
C15 C16 1.494(17) . ?
C16 F20 1.297(17) . ?
C16 F19 1.325(19) . ?
C16 F21 1.343(16) . ?
C17 C18 1.506(15) . ?
C18 F23 1.319(13) . ?
C18 F22 1.344(12) . ?
C18 F24 1.349(13) . ?
C20 C21 1.513(15) . ?
C21 F26 1.325(11) . ?
C21 F25 1.346(13) . ?
C21 F27 1.347(13) . ?
C22 C23 1.498(13) . ?
C23 F29 1.323(12) . ?
C23 F28 1.333(12) . ?
C23 F30 1.352(12) . ?
C24 C25A 1.45(3) . ?
C24 C25B 1.49(3) . ?
C26 C27 1.504(13) . ?
C27 F36 1.328(12) . ?
C27 F34 1.337(12) . ?
C27 F35 1.342(12) . ?
C28 C29 1.497(15) . ?
C29 F38 1.335(12) . ?
C29 F39 1.350(13) . ?
C29 F37 1.357(14) . ?
C30 C31 1.533(14) . ?
C31 F40 1.312(12) . ?
C31 F41 1.336(12) . ?
C31 F42 1.352(12) . ?
C32 C33 1.511(15) . ?
C33 F44 1.304(17) . ?
C33 F45 1.335(15) . ?
C33 F43 1.338(16) . ?
C34 C35 1.519(16) . ?
C35 F46 1.302(14) . ?
C35 F48 1.333(13) . ?
C35 F47 1.359(12) . ?
C25A F32A 1.31(3) . ?
C25A F31A 1.32(2) . ?
C25A F33A 1.329(18) . ?
C25B F32B 1.31(3) . ?
C25B F33B 1.328(18) . ?
C25B F31B 1.333(19) . ?
