#------------------------------------------------------------------------------
#$Date: 2023-09-07 08:44:46 +0300 (Thu, 07 Sep 2023) $
#$Revision: 286259 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/57/4305756.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_4305756
loop_
_publ_author_name
'Peili Teo'
'L. L. Koh'
'T. S. Andy Hor'
_publ_section_title
;
Oligo- and Polymeric PdII and PtII Using Pyridyl Carboxylate Spacers for
Topology Control
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6464
_journal_page_last               6474
_journal_paper_doi               10.1021/ic8007238
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C273 H216 Cl36 F27 N6 Na3 O56 P12 Pt6 S9'
_chemical_formula_weight         2041.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   22.3917(6)
_cell_length_b                   22.3917(6)
_cell_length_c                   40.7260(17)
_cell_measurement_reflns_used    5787
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      19.12
_cell_measurement_theta_min      2.16
_cell_volume                     17683.8(10)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1544
_diffrn_reflns_av_sigmaI/netI    0.1176
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            102927
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    2.826
_exptl_absorpt_correction_T_max  0.6018
_exptl_absorpt_correction_T_min  0.3832
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             8048
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.282
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         11728
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0529
_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)+(0.0744P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1539
_reflns_number_gt                5633
_reflns_number_total             11728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8007238-file003_07.cif
_cod_data_source_block           729963m_complex_4c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

2023-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         4082.70
_cod_original_formula_units_Z            4
_cod_original_formula_sum
'C136.50 H108 Cl18 F13.50 K0 N3 Na1.50 O28 P6 Pt3 S4.50'
_cod_database_code               4305756
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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 0.417243(15) 0.232317(16) 0.376781(8) 0.03919(12) Uani 1 1 d . . .
P1 P 0.34621(11) 0.12245(11) 0.39208(6) 0.0438(6) Uani 1 1 d . . .
P2 P 0.34974(11) 0.27652(12) 0.39335(6) 0.0476(6) Uani 1 1 d . . .
N1 N 0.4830(3) 0.2017(3) 0.35567(17) 0.0381(16) Uani 1 1 d . . .
O1 O 0.6701(3) 0.1611(3) 0.36054(15) 0.0472(15) Uani 1 1 d . . .
O2 O 0.6571(3) 0.2201(3) 0.40103(16) 0.0508(16) Uani 1 1 d . . .
C1 C 0.6394(4) 0.1893(4) 0.3750(2) 0.043(2) Uani 1 1 d . . .
C2 C 0.5789(4) 0.1841(4) 0.3562(2) 0.040(2) Uani 1 1 d . . .
C3 C 0.5647(5) 0.1592(5) 0.3242(2) 0.058(3) Uani 1 1 d . . .
H3 H 0.5915 0.1429 0.3140 0.069 Uiso 1 1 calc R . .
C4 C 0.5111(5) 0.1587(5) 0.3077(2) 0.064(3) Uani 1 1 d . . .
H4 H 0.5017 0.1442 0.2857 0.077 Uiso 1 1 calc R . .
C5 C 0.4711(4) 0.1800(5) 0.3242(2) 0.051(2) Uani 1 1 d . . .
H5 H 0.4340 0.1793 0.3131 0.061 Uiso 1 1 calc R . .
C6 C 0.5369(4) 0.2042(4) 0.3710(2) 0.038(2) Uani 1 1 d . . .
H6 H 0.5464 0.2205 0.3927 0.046 Uiso 1 1 calc R . .
C1A C 0.3960(4) 0.0794(4) 0.3971(2) 0.046(2) Uani 1 1 d . . .
C2A C 0.4326(4) 0.0870(4) 0.4252(2) 0.053(2) Uani 1 1 d . . .
H2A H 0.4285 0.1107 0.4433 0.064 Uiso 1 1 calc R . .
C3A C 0.4765(5) 0.0591(5) 0.4267(3) 0.069(3) Uani 1 1 d . . .
H3A H 0.5022 0.0649 0.4459 0.083 Uiso 1 1 calc R . .
C4A C 0.4825(6) 0.0231(5) 0.4005(3) 0.070(3) Uani 1 1 d . . .
H4A H 0.5115 0.0040 0.4020 0.083 Uiso 1 1 calc R . .
C5A C 0.4455(5) 0.0154(5) 0.3720(3) 0.070(3) Uani 1 1 d . . .
H5A H 0.4498 -0.0086 0.3541 0.084 Uiso 1 1 calc R . .
C6A C 0.4031(5) 0.0420(4) 0.3696(2) 0.057(3) Uani 1 1 d . . .
H6A H 0.3783 0.0363 0.3502 0.069 Uiso 1 1 calc R . .
C1B C 0.2809(4) 0.0733(5) 0.3608(3) 0.056(3) Uani 1 1 d . . .
C2B C 0.2392(5) 0.0015(5) 0.3632(3) 0.076(3) Uani 1 1 d . . .
H2B H 0.2435 -0.0218 0.3815 0.091 Uiso 1 1 calc R . .
C3B C 0.1925(6) -0.0347(5) 0.3391(3) 0.092(4) Uani 1 1 d . . .
H3B H 0.1637 -0.0826 0.3412 0.110 Uiso 1 1 calc R . .
C4B C 0.1876(6) -0.0017(7) 0.3122(3) 0.104(4) Uani 1 1 d . . .
H4B H 0.1551 -0.0268 0.2958 0.125 Uiso 1 1 calc R . .
C5B C 0.2308(5) 0.0693(6) 0.3089(3) 0.082(4) Uani 1 1 d . . .
H5B H 0.2285 0.0918 0.2898 0.098 Uiso 1 1 calc R . .
C6B C 0.2769(5) 0.1068(5) 0.3335(3) 0.062(3) Uani 1 1 d . . .
H6B H 0.3052 0.1548 0.3315 0.074 Uiso 1 1 calc R . .
C1C C 0.3057(5) 0.1112(5) 0.4323(3) 0.054(2) Uani 1 1 d . . .
C2C C 0.2395(6) 0.0586(6) 0.4396(3) 0.080(4) Uani 1 1 d . . .
H2C H 0.2127 0.0276 0.4230 0.096 Uiso 1 1 calc R . .
C3C C 0.2128(8) 0.0509(8) 0.4700(4) 0.106(5) Uani 1 1 d . . .
H3C H 0.1681 0.0143 0.4743 0.127 Uiso 1 1 calc R . .
C4C C 0.2483(10) 0.0939(10) 0.4936(4) 0.117(6) Uani 1 1 d . . .
H4C H 0.2281 0.0887 0.5144 0.140 Uiso 1 1 calc R . .
C5C C 0.3161(9) 0.1478(8) 0.4882(3) 0.106(5) Uani 1 1 d . . .
H5C H 0.3421 0.1779 0.5053 0.128 Uiso 1 1 calc R . .
C6C C 0.3445(6) 0.1553(6) 0.4557(3) 0.068(3) Uani 1 1 d . . .
H6C H 0.3896 0.1907 0.4510 0.081 Uiso 1 1 calc R . .
C1D C 0.2558(5) 0.2189(5) 0.3915(3) 0.055(3) Uani 1 1 d . . .
C2D C 0.2243(5) 0.2100(6) 0.3616(3) 0.078(3) Uani 1 1 d . . .
H2D H 0.2508 0.2342 0.3433 0.094 Uiso 1 1 calc R . .
C3D C 0.1543(7) 0.1661(7) 0.3580(5) 0.119(6) Uani 1 1 d . . .
H3D H 0.1337 0.1601 0.3373 0.143 Uiso 1 1 calc R . .
C4D C 0.1149(7) 0.1313(8) 0.3846(5) 0.133(8) Uani 1 1 d . . .
H4D H 0.0673 0.1006 0.3823 0.160 Uiso 1 1 calc R . .
C5D C 0.1478(6) 0.1429(6) 0.4161(4) 0.110(5) Uani 1 1 d . . .
H5D H 0.1218 0.1221 0.4351 0.132 Uiso 1 1 calc R . .
C6D C 0.2176(5) 0.1845(5) 0.4179(4) 0.085(4) Uani 1 1 d . . .
H6D H 0.2398 0.1894 0.4381 0.102 Uiso 1 1 calc R . .
C1E C 0.3706(5) 0.3137(4) 0.4343(2) 0.051(2) Uani 1 1 d . . .
C2E C 0.4364(5) 0.3308(5) 0.4466(2) 0.060(3) Uani 1 1 d . . .
H2E H 0.4667 0.3228 0.4338 0.072 Uiso 1 1 calc R . .
C3E C 0.4558(5) 0.3595(5) 0.4776(3) 0.076(3) Uani 1 1 d . . .
H3E H 0.4991 0.3713 0.4863 0.092 Uiso 1 1 calc R . .
C4E C 0.4081(7) 0.3706(6) 0.4957(3) 0.082(4) Uani 1 1 d . . .
H4E H 0.4196 0.3890 0.5170 0.098 Uiso 1 1 calc R . .
C5E C 0.3466(6) 0.3552(5) 0.4829(3) 0.070(3) Uani 1 1 d . . .
H5E H 0.3167 0.3642 0.4954 0.084 Uiso 1 1 calc R . .
C6E C 0.3267(5) 0.3272(5) 0.4528(3) 0.057(3) Uani 1 1 d . . .
H6E H 0.2835 0.3169 0.4444 0.068 Uiso 1 1 calc R . .
C1F C 0.3649(4) 0.3470(4) 0.3659(2) 0.049(2) Uani 1 1 d . . .
C2F C 0.3579(5) 0.4020(5) 0.3771(3) 0.065(3) Uani 1 1 d . . .
H2F H 0.3469 0.4038 0.3993 0.078 Uiso 1 1 calc R . .
C3F C 0.3676(6) 0.4548(6) 0.3553(4) 0.087(4) Uani 1 1 d . . .
H3F H 0.3636 0.4924 0.3627 0.105 Uiso 1 1 calc R . .
C4F C 0.3828(6) 0.4508(7) 0.3231(3) 0.088(4) Uani 1 1 d . . .
H4F H 0.3893 0.4856 0.3083 0.106 Uiso 1 1 calc R . .
C5F C 0.3884(6) 0.3969(7) 0.3129(3) 0.085(4) Uani 1 1 d . . .
H5F H 0.3984 0.3951 0.2906 0.102 Uiso 1 1 calc R . .
C6F C 0.3807(5) 0.3446(5) 0.3328(3) 0.064(3) Uani 1 1 d . . .
H6F H 0.3858 0.3082 0.3246 0.076 Uiso 1 1 calc R . .
S1 S 0.3880(2) 0.2212(2) 0.2500 0.0760(12) Uani 1 2 d S . .
S2 S 0.51689(17) 0.19137(17) 0.52633(9) 0.0920(10) Uani 1 1 d . . .
C1S C 0.4729(10) 0.2968(10) 0.2500 0.093(5) Uani 1 2 d S . .
C2S C 0.5498(9) 0.1502(10) 0.5514(5) 0.113(5) Uani 1 1 d . . .
F1 F 0.4718(6) 0.3563(5) 0.2500 0.117(4) Uani 1 2 d S . .
F2 F 0.5096(4) 0.3007(3) 0.2757(2) 0.146(3) Uani 1 1 d . . .
F14 F 0.6120(5) 0.1642(5) 0.5416(2) 0.150(3) Uani 1 1 d . . .
F15 F 0.5114(6) 0.0846(6) 0.5528(3) 0.202(6) Uani 1 1 d . . .
F16 F 0.5607(7) 0.1764(8) 0.5820(3) 0.248(7) Uani 1 1 d . . .
O4 O 0.5700(4) 0.2605(4) 0.5248(2) 0.109(3) Uani 1 1 d . . .
O5 O 0.5063(4) 0.1541(4) 0.4954(2) 0.116(3) Uani 1 1 d . . .
O6 O 0.4560(4) 0.1795(5) 0.5432(3) 0.138(4) Uani 1 1 d . . .
C11S C 0.1705(7) 0.3938(8) 0.4063(4) 0.130(6) Uani 1 1 d . . .
H11S H 0.2138 0.4295 0.4166 0.157 Uiso 1 1 calc R . .
C12S C 0.3648(11) 0.0080(12) 0.2500 0.141(9) Uani 1 2 d S . .
H12S H 0.3718 0.0553 0.2500 0.170 Uiso 1 2 calc SR . .
C13S C 0.2384(15) 0.2713(16) 0.2500 0.203(15) Uani 1 2 d S . .
H13S H 0.2855 0.2781 0.2500 0.244 Uiso 1 2 calc SR . .
Cl1 Cl 0.1677(2) 0.3164(2) 0.40540(13) 0.1500(19) Uani 1 1 d . . .
Cl2 Cl 0.0988(2) 0.3849(3) 0.42782(13) 0.168(2) Uani 1 1 d . . .
Cl3 Cl 0.1637(4) 0.4172(4) 0.3661(2) 0.249(4) Uani 1 1 d . . .
Cl4 Cl 0.4486(6) 0.0056(5) 0.2500 0.293(6) Uani 1 2 d S . .
Cl5 Cl 0.3328(5) -0.0335(4) 0.28414(19) 0.288(4) Uani 1 1 d . . .
Cl8 Cl 0.1572(6) 0.1776(7) 0.2500 0.319(7) Uani 1 2 d S . .
Cl9 Cl 0.2072(4) 0.3000(5) 0.28522(19) 0.285(4) Uani 1 1 d . . .
Na1 Na 0.6667 0.3333 0.49281(11) 0.0246(11) Uani 1 3 d S . .
Na2 Na 1.0000 1.0000 0.5000 0.217(9) Uani 1 6 d SD . .
O1X O 1.0000 1.0000 0.5521(5) 0.217(9) Uani 0.50 3 d SPD . .
O2X O 0.9086(9) 0.9541(10) 0.4775(7) 0.217(9) Uani 0.50 1 d PD . .
O1W O 0.6846(8) 0.2764(7) 0.6330(4) 0.222(6) Uani 1 1 d . . .
O2W O 0.0000 0.0000 0.2870(16) 0.27(3) Uani 0.50 3 d SP . .
O1N O 0.7602(4) 0.3728(4) 0.4578(2) 0.108(3) Uani 1 1 d . . .
O1S O 0.4028(6) 0.1651(5) 0.2500 0.089(3) Uani 1 2 d S . .
O2S O 0.3592(4) 0.2274(4) 0.2800(2) 0.102(3) Uani 1 1 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'
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'
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
O1 Pt1 N1 83.9(2) 3_665 . ?
O1 Pt1 P1 173.00(16) 3_665 . ?
N1 Pt1 P1 89.09(17) . . ?
O1 Pt1 P2 89.36(16) 3_665 . ?
N1 Pt1 P2 171.53(19) . . ?
P1 Pt1 P2 97.64(8) . . ?
C1A P1 C1C 102.7(4) . . ?
C1A P1 C1B 106.1(4) . . ?
C1C P1 C1B 110.3(5) . . ?
C1A P1 Pt1 109.0(3) . . ?
C1C P1 Pt1 115.5(3) . . ?
C1B P1 Pt1 112.3(3) . . ?
C1E P2 C1F 105.8(4) . . ?
C1E P2 C1D 107.5(5) . . ?
C1F P2 C1D 103.6(4) . . ?
C1E P2 Pt1 113.3(3) . . ?
C1F P2 Pt1 108.5(3) . . ?
C1D P2 Pt1 117.1(3) . . ?
C6 N1 C5 118.0(7) . . ?
C6 N1 Pt1 124.3(6) . . ?
C5 N1 Pt1 117.6(5) . . ?
C1 O1 Pt1 118.6(5) . 2_655 ?
O2 C1 O1 125.1(8) . . ?
O2 C1 C2 120.9(7) . . ?
O1 C1 C2 114.0(8) . . ?
C6 C2 C3 119.1(8) . . ?
C6 C2 C1 119.2(8) . . ?
C3 C2 C1 121.7(8) . . ?
C4 C3 C2 119.1(8) . . ?
C3 C4 C5 118.3(9) . . ?
N1 C5 C4 122.8(8) . . ?
N1 C6 C2 122.5(8) . . ?
C2A C1A C6A 118.9(8) . . ?
C2A C1A P1 121.3(7) . . ?
C6A C1A P1 119.6(7) . . ?
C1A C2A C3A 119.5(9) . . ?
C4A C3A C2A 121.2(10) . . ?
C5A C4A C3A 119.4(9) . . ?
C6A C5A C4A 120.9(10) . . ?
C5A C6A C1A 120.1(10) . . ?
C6B C1B C2B 119.8(9) . . ?
C6B C1B P1 119.1(7) . . ?
C2B C1B P1 120.9(8) . . ?
C3B C2B C1B 120.2(10) . . ?
C4B C3B C2B 120.3(10) . . ?
C3B C4B C5B 120.1(11) . . ?
C6B C5B C4B 120.1(11) . . ?
C1B C6B C5B 119.4(9) . . ?
C6C C1C C2C 119.9(11) . . ?
C6C C1C P1 116.3(8) . . ?
C2C C1C P1 123.7(9) . . ?
C3C C2C C1C 121.5(13) . . ?
C4C C3C C2C 120.8(16) . . ?
C3C C4C C5C 121.0(15) . . ?
C4C C5C C6C 117.8(14) . . ?
C1C C6C C5C 118.9(12) . . ?
C6D C1D C2D 119.4(10) . . ?
C6D C1D P2 122.9(9) . . ?
C2D C1D P2 117.7(9) . . ?
C1D C2D C3D 121.2(13) . . ?
C4D C3D C2D 120.1(16) . . ?
C3D C4D C5D 118.5(14) . . ?
C6D C5D C4D 118.6(14) . . ?
C1D C6D C5D 122.1(13) . . ?
C6E C1E C2E 120.5(9) . . ?
C6E C1E P2 123.3(7) . . ?
C2E C1E P2 116.2(7) . . ?
C3E C2E C1E 119.2(9) . . ?
C2E C3E C4E 117.9(10) . . ?
C5E C4E C3E 121.2(11) . . ?
C4E C5E C6E 121.9(10) . . ?
C5E C6E C1E 119.3(9) . . ?
C2F C1F C6F 119.5(9) . . ?
C2F C1F P2 120.5(8) . . ?
C6F C1F P2 119.9(7) . . ?
C1F C2F C3F 119.7(11) . . ?
C4F C3F C2F 119.2(11) . . ?
C5F C4F C3F 119.6(11) . . ?
C4F C5F C6F 124.2(12) . . ?
C5F C6F C1F 117.7(10) . . ?
O2S S1 O2S 118.6(9) 10_556 . ?
O2S S1 O1S 113.4(4) 10_556 . ?
O2S S1 O1S 113.4(4) . . ?
O2S S1 C1S 103.0(5) 10_556 . ?
O2S S1 C1S 103.0(5) . . ?
O1S S1 C1S 102.9(9) . . ?
O4 S2 O6 115.5(6) . . ?
O4 S2 O5 113.4(6) . . ?
O6 S2 O5 116.2(6) . . ?
O4 S2 C2S 104.8(8) . . ?
O6 S2 C2S 103.5(7) . . ?
O5 S2 C2S 101.0(8) . . ?
F2 C1S F2 106.5(19) . 10_556 ?
F2 C1S F1 104.9(11) . . ?
F2 C1S F1 104.9(11) 10_556 . ?
F2 C1S S1 113.3(10) . . ?
F2 C1S S1 113.3(10) 10_556 . ?
F1 C1S S1 113.3(15) . . ?
F15 C2S F14 107.9(15) . . ?
F15 C2S F16 109.3(15) . . ?
F14 C2S F16 103.5(16) . . ?
F15 C2S S2 114.1(14) . . ?
F14 C2S S2 111.5(11) . . ?
F16 C2S S2 110.0(13) . . ?
S2 O4 Na1 140.2(5) . . ?
Cl1 C11S Cl3 108.7(10) . . ?
Cl1 C11S Cl2 109.2(9) . . ?
Cl3 C11S Cl2 107.0(8) . . ?
Cl5 C12S Cl5 117.5(15) . 10_556 ?
Cl5 C12S Cl4 98.3(12) . . ?
Cl5 C12S Cl4 98.3(12) 10_556 . ?
Cl9 C13S Cl9 102.0(19) 10_556 . ?
Cl9 C13S Cl8 93.6(11) 10_556 . ?
Cl9 C13S Cl8 93.6(11) . . ?
O1N Na1 O1N 86.0(3) 3_665 2_655 ?
O1N Na1 O1N 86.0(3) 3_665 . ?
O1N Na1 O1N 86.0(3) 2_655 . ?
O1N Na1 O4 80.2(3) 3_665 . ?
O1N Na1 O4 104.2(3) 2_655 . ?
O1N Na1 O4 162.1(3) . . ?
O1N Na1 O4 104.2(3) 3_665 2_655 ?
O1N Na1 O4 162.1(3) 2_655 2_655 ?
O1N Na1 O4 80.2(3) . 2_655 ?
O4 Na1 O4 92.2(3) . 2_655 ?
O1N Na1 O4 162.1(3) 3_665 3_665 ?
O1N Na1 O4 80.2(3) 2_655 3_665 ?
O1N Na1 O4 104.2(3) . 3_665 ?
O4 Na1 O4 92.2(3) . 3_665 ?
O4 Na1 O4 92.2(3) 2_655 3_665 ?
O2X Na2 O2X 79.4(10) . 9_656 ?
O2X Na2 O2X 100.6(10) . 2_765 ?
O2X Na2 O2X 79.5(10) 9_656 2_765 ?
O2X Na2 O2X 179.997(5) . 7_776 ?
O2X Na2 O2X 100.6(10) 9_656 7_776 ?
O2X Na2 O2X 79.5(10) 2_765 7_776 ?
O2X Na2 O2X 100.6(10) . 3_675 ?
O2X Na2 O2X 179.997(6) 9_656 3_675 ?
O2X Na2 O2X 100.6(10) 2_765 3_675 ?
O2X Na2 O2X 79.4(10) 7_776 3_675 ?
O2X Na2 O2X 79.4(10) . 8_566 ?
O2X Na2 O2X 100.6(10) 9_656 8_566 ?
O2X Na2 O2X 179.997(10) 2_765 8_566 ?
O2X Na2 O2X 100.5(10) 7_776 8_566 ?
O2X Na2 O2X 79.4(10) 3_675 8_566 ?
O2X Na2 O1X 62.6(8) . 7_776 ?
O2X Na2 O1X 117.4(8) 9_656 7_776 ?
O2X Na2 O1X 62.6(8) 2_765 7_776 ?
O2X Na2 O1X 117.4(8) 7_776 7_776 ?
O2X Na2 O1X 62.6(8) 3_675 7_776 ?
O2X Na2 O1X 117.4(8) 8_566 7_776 ?
O2X Na2 O1X 117.4(8) . . ?
O2X Na2 O1X 62.6(8) 9_656 . ?
O2X Na2 O1X 117.4(8) 2_765 . ?
O2X Na2 O1X 62.6(8) 7_776 . ?
O2X Na2 O1X 117.4(8) 3_675 . ?
O2X Na2 O1X 62.6(8) 8_566 . ?
O1X Na2 O1X 179.998(6) 7_776 . ?
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 O1 2.082(5) 3_665 ?
Pt1 N1 2.094(6) . ?
Pt1 P1 2.249(2) . ?
Pt1 P2 2.284(2) . ?
P1 C1A 1.813(8) . ?
P1 C1C 1.828(10) . ?
P1 C1B 1.834(10) . ?
P2 C1E 1.819(9) . ?
P2 C1F 1.823(9) . ?
P2 C1D 1.839(9) . ?
N1 C6 1.334(9) . ?
N1 C5 1.348(10) . ?
O1 C1 1.286(9) . ?
O1 Pt1 2.082(5) 2_655 ?
O2 C1 1.216(10) . ?
C1 C2 1.509(11) . ?
C2 C6 1.370(10) . ?
C2 C3 1.390(12) . ?
C3 C4 1.371(12) . ?
C4 C5 1.382(12) . ?
C1A C2A 1.368(12) . ?
C1A C6A 1.454(12) . ?
C2A C3A 1.404(12) . ?
C3A C4A 1.385(14) . ?
C4A C5A 1.385(14) . ?
C5A C6A 1.352(13) . ?
C1B C6B 1.369(12) . ?
C1B C2B 1.401(13) . ?
C2B C3B 1.367(14) . ?
C3B C4B 1.354(15) . ?
C4B C5B 1.395(14) . ?
C5B C6B 1.382(13) . ?
C1C C6C 1.333(13) . ?
C1C C2C 1.388(13) . ?
C2C C3C 1.346(16) . ?
C3C C4C 1.310(19) . ?
C4C C5C 1.406(18) . ?
C5C C6C 1.442(15) . ?
C1D C6D 1.351(14) . ?
C1D C2D 1.370(14) . ?
C2D C3D 1.378(15) . ?
C3D C4D 1.37(2) . ?
C4D C5D 1.44(2) . ?
C5D C6D 1.363(14) . ?
C1E C6E 1.385(12) . ?
C1E C2E 1.415(12) . ?
C2E C3E 1.385(13) . ?
C3E C4E 1.418(14) . ?
C4E C5E 1.344(14) . ?
C5E C6E 1.350(13) . ?
C1F C2F 1.394(12) . ?
C1F C6F 1.402(12) . ?
C2F C3F 1.409(14) . ?
C3F C4F 1.367(15) . ?
C4F C5F 1.342(14) . ?
C5F C6F 1.359(13) . ?
S1 O2S 1.420(8) 10_556 ?
S1 O2S 1.420(8) . ?
S1 O1S 1.449(11) . ?
S1 C1S 1.806(18) . ?
S2 O4 1.404(8) . ?
S2 O6 1.428(8) . ?
S2 O5 1.462(8) . ?
S2 C2S 1.764(15) . ?
C1S F2 1.306(13) . ?
C1S F2 1.306(13) 10_556 ?
C1S F1 1.35(2) . ?
C2S F15 1.280(17) . ?
C2S F14 1.328(15) . ?
C2S F16 1.346(19) . ?
O4 Na1 2.348(9) . ?
C11S Cl1 1.704(15) . ?
C11S Cl3 1.746(17) . ?
C11S Cl2 1.750(16) . ?
C12S Cl5 1.626(13) . ?
C12S Cl5 1.626(13) 10_556 ?
C12S Cl4 1.90(3) . ?
C13S Cl9 1.85(2) 10_556 ?
C13S Cl9 1.85(2) . ?
C13S Cl8 1.97(3) . ?
Na1 O1N 2.313(8) 3_665 ?
Na1 O1N 2.313(8) 2_655 ?
Na1 O1N 2.313(8) . ?
Na1 O4 2.348(9) 2_655 ?
Na1 O4 2.348(9) 3_665 ?
Na2 O2X 1.995(16) . ?
Na2 O2X 1.995(16) 9_656 ?
Na2 O2X 1.995(16) 2_765 ?
Na2 O2X 1.995(16) 7_776 ?
Na2 O2X 1.995(16) 3_675 ?
Na2 O2X 1.995(16) 8_566 ?
Na2 O1X 2.12(2) 7_776 ?
Na2 O1X 2.12(2) . ?
