#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (Tue 16 de Feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/50/7115003.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_7115003
loop_
_publ_author_name
'Fraser, Christopher S. A.'
'Jennings, Michael C.'
'Puddephatt, Richard J.'
_publ_section_title
;
 An organometallic polyrotaxane and a new type of polyrotaxane
 architecture
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1310
_journal_paper_doi               10.1039/b103967a
_journal_year                    2001
_chemical_formula_sum            'C117 H153.5 F21 N12 O11 P3.5 Pt3'
_chemical_formula_weight         2996.68
_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                103.3350(10)
_cell_angle_beta                 97.7860(10)
_cell_angle_gamma                118.2210(10)
_cell_formula_units_Z            2
_cell_length_a                   18.9270(4)
_cell_length_b                   19.1763(4)
_cell_length_c                   21.8457(5)
_cell_measurement_temperature    200(2)
_cell_volume                     6515.6(3)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_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      200(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'phi/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  0.056
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            63523
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    3.344
_exptl_absorpt_correction_T_max  0.5544
_exptl_absorpt_correction_T_min  0.3630
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             3006
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.944
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1420
_refine_ls_number_reflns         29111
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          1.350
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0854P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                19331
_reflns_number_total             29111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103967a.txt
_cod_data_source_block           00208
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        6515.6(2)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C117 H153.50 F21 N12 O11 P3.50 Pt3'
_cod_database_code               7115003
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 0.255074(15) 1.245591(15) 0.350802(12) 0.03233(7) Uani 1 1 d . . .
C11 C 0.2772(5) 1.1482(4) 0.3223(4) 0.0450(17) Uani 1 1 d . . .
H11A H 0.3214 1.1562 0.3581 0.054 Uiso 1 1 calc R . .
H11B H 0.2256 1.0943 0.3156 0.054 Uiso 1 1 calc R . .
C12 C 0.3035(4) 1.1432(4) 0.2613(3) 0.0414(16) Uani 1 1 d . . .
C13 C 0.3866(4) 1.1748(4) 0.2624(3) 0.0425(16) Uani 1 1 d . . .
H13A H 0.4285 1.2026 0.3034 0.051 Uiso 1 1 calc R . .
C14 C 0.4095(4) 1.1664(4) 0.2049(4) 0.0425(16) Uani 1 1 d . . .
H14A H 0.4667 1.1867 0.2071 0.051 Uiso 1 1 calc R . .
C15 C 0.3511(4) 1.1292(4) 0.1443(4) 0.0430(16) Uani 1 1 d . . .
C16 C 0.2666(5) 1.0976(4) 0.1407(4) 0.0459(17) Uani 1 1 d . . .
H16A H 0.2256 1.0723 0.0995 0.055 Uiso 1 1 calc R . .
C17 C 0.2440(5) 1.1040(4) 0.1988(4) 0.0451(17) Uani 1 1 d . . .
H17A H 0.1865 1.0814 0.1965 0.054 Uiso 1 1 calc R . .
C18 C 0.3764(5) 1.1197(4) 0.0839(4) 0.0477(17) Uani 1 1 d . . .
O19 O 0.4492(3) 1.1390(3) 0.0861(3) 0.0636(14) Uani 1 1 d . . .
O20 O 0.3200(4) 1.0878(4) 0.0303(3) 0.0683(15) Uani 1 1 d . . .
H20 H 0.3383 1.0762 -0.0010 0.082 Uiso 1 1 calc R . .
N1A N 0.2558(3) 1.2723(3) 0.2596(2) 0.0305(11) Uani 1 1 d . . .
C2A C 0.3240(4) 1.3218(4) 0.2441(3) 0.0357(14) Uani 1 1 d . . .
H2AA H 0.3772 1.3488 0.2752 0.043 Uiso 1 1 calc R . .
C3A C 0.3203(4) 1.3351(4) 0.1848(3) 0.0415(15) Uani 1 1 d . . .
H3AA H 0.3700 1.3720 0.1761 0.050 Uiso 1 1 calc R . .
C4A C 0.2444(4) 1.2948(4) 0.1382(3) 0.0389(15) Uani 1 1 d . . .
C5A C 0.1736(4) 1.2446(4) 0.1543(3) 0.0384(15) Uani 1 1 d . . .
H5AA H 0.1197 1.2174 0.1241 0.046 Uiso 1 1 calc R . .
C6A C 0.1823(4) 1.2344(3) 0.2150(3) 0.0320(13) Uani 1 1 d . . .
C7A C 0.1080(4) 1.1747(4) 0.2343(3) 0.0355(14) Uani 1 1 d . . .
C8A C 0.0270(4) 1.1330(4) 0.1957(4) 0.0464(17) Uani 1 1 d . . .
H8AA H 0.0152 1.1436 0.1564 0.056 Uiso 1 1 calc R . .
C9A C -0.0379(5) 1.0756(5) 0.2137(4) 0.057(2) Uani 1 1 d . A .
C10A C -0.0134(5) 1.0616(5) 0.2706(4) 0.060(2) Uani 1 1 d . . .
H10A H -0.0542 1.0191 0.2832 0.072 Uiso 1 1 calc R . .
C11A C 0.0666(5) 1.1068(4) 0.3081(4) 0.0506(18) Uani 1 1 d . . .
H11C H 0.0796 1.0976 0.3478 0.061 Uiso 1 1 calc R . .
N12A N 0.1286(3) 1.1644(3) 0.2917(3) 0.0368(12) Uani 1 1 d . . .
C13A C 0.2400(5) 1.3058(4) 0.0704(3) 0.0473(17) Uani 1 1 d . . .
C14A C 0.2788(6) 1.2588(5) 0.0338(4) 0.068(2) Uani 1 1 d . . .
H14B H 0.2455 1.1989 0.0280 0.102 Uiso 1 1 calc R . .
H14C H 0.3363 1.2824 0.0597 0.102 Uiso 1 1 calc R . .
H14D H 0.2789 1.2658 -0.0092 0.102 Uiso 1 1 calc R . .
C15A C 0.2945(5) 1.3999(5) 0.0788(4) 0.062(2) Uani 1 1 d . . .
H15A H 0.2717 1.4310 0.1019 0.093 Uiso 1 1 calc R . .
H15B H 0.2944 1.4062 0.0355 0.093 Uiso 1 1 calc R . .
H15C H 0.3520 1.4223 0.1042 0.093 Uiso 1 1 calc R . .
C16A C 0.1504(5) 1.2675(7) 0.0292(4) 0.085(3) Uani 1 1 d . . .
H16B H 0.1245 1.2953 0.0519 0.128 Uiso 1 1 calc R . .
H16C H 0.1182 1.2073 0.0228 0.128 Uiso 1 1 calc R . .
H16D H 0.1508 1.2753 -0.0136 0.128 Uiso 1 1 calc R . .
C17A C -0.1308(5) 1.0294(6) 0.1726(5) 0.077(3) Uani 1 1 d . . .
C18A C -0.1721(17) 0.9420(16) 0.1409(14) 0.114(8) Uiso 0.50 1 d P A 1
H18A H -0.1682 0.9150 0.1732 0.171 Uiso 0.50 1 calc PR A 1
H18B H -0.1458 0.9301 0.1075 0.171 Uiso 0.50 1 calc PR A 1
H18C H -0.2311 0.9199 0.1199 0.171 Uiso 0.50 1 calc PR A 1
C19A C -0.1380(11) 1.0728(11) 0.1131(9) 0.071(5) Uiso 0.50 1 d P A 1
H19B H -0.1366 1.1250 0.1326 0.106 Uiso 0.50 1 calc PR A 1
H19C H -0.1906 1.0331 0.0783 0.106 Uiso 0.50 1 calc PR A 1
H19C H -0.0908 1.0850 0.0946 0.106 Uiso 0.50 1 calc PR A 1
C20A C -0.182(2) 1.066(2) 0.2060(17) 0.174(13) Uiso 0.50 1 d P A 1
H20A H -0.1893 1.0506 0.2455 0.261 Uiso 0.50 1 calc PR A 1
H20B H -0.2365 1.0418 0.1751 0.261 Uiso 0.50 1 calc PR A 1
H20C H -0.1505 1.1270 0.2180 0.261 Uiso 0.50 1 calc PR A 1
C18A C -0.1396(18) 0.9549(17) 0.1134(14) 0.123(9) Uiso 0.50 1 d P A 2
H18D H -0.1364 0.9132 0.1306 0.184 Uiso 0.50 1 calc PR A 2
H18E H -0.0941 0.9784 0.0934 0.184 Uiso 0.50 1 calc PR A 2
H18F H -0.1935 0.9279 0.0803 0.184 Uiso 0.50 1 calc PR A 2
C19A C -0.1500(12) 1.0864(11) 0.1556(10) 0.073(5) Uiso 0.50 1 d P A 2
H19D H -0.1644 1.1130 0.1917 0.110 Uiso 0.50 1 calc PR A 2
H19E H -0.1975 1.0562 0.1159 0.110 Uiso 0.50 1 calc PR A 2
H19F H -0.1013 1.1297 0.1473 0.110 Uiso 0.50 1 calc PR A 2
C20A C -0.1892(11) 0.9830(11) 0.2118(9) 0.069(5) Uiso 0.50 1 d P A 2
H20D H -0.1602 0.9673 0.2412 0.103 Uiso 0.50 1 calc PR A 2
H20E H -0.2401 0.9323 0.1811 0.103 Uiso 0.50 1 calc PR A 2
H20F H -0.2042 1.0203 0.2376 0.103 Uiso 0.50 1 calc PR A 2
C21A C 0.2409(4) 1.2146(5) 0.4349(3) 0.0464(17) Uani 1 1 d . . .
H21A H 0.2501 1.1682 0.4332 0.070 Uiso 1 1 calc R . .
H21B H 0.1841 1.1975 0.4379 0.070 Uiso 1 1 calc R . .
H21C H 0.2816 1.2636 0.4735 0.070 Uiso 1 1 calc R . .
C22A C 0.3799(4) 1.3256(4) 0.4023(3) 0.0402(15) Uani 1 1 d . . .
H22A H 0.4091 1.2949 0.3969 0.060 Uiso 1 1 calc R . .
H22B H 0.3851 1.3476 0.4489 0.060 Uiso 1 1 calc R . .
H22C H 0.4047 1.3724 0.3855 0.060 Uiso 1 1 calc R . .
Pt2 Pt 0.443467(15) 1.983080(15) 0.353815(12) 0.03428(7) Uani 1 1 d . . .
C21 C 0.5103(4) 2.0764(4) 0.3161(3) 0.0424(16) Uani 1 1 d . . .
H21D H 0.4787 2.1040 0.3081 0.051 Uiso 1 1 calc R . .
H21E H 0.5644 2.1194 0.3494 0.051 Uiso 1 1 calc R . .
C22 C 0.5269(5) 2.0454(4) 0.2540(4) 0.0488(18) Uani 1 1 d . . .
C23 C 0.5962(5) 2.0365(5) 0.2549(4) 0.058(2) Uani 1 1 d . . .
H23A H 0.6348 2.0532 0.2957 0.070 Uiso 1 1 calc R . .
C24 C 0.6093(5) 2.0040(6) 0.1978(4) 0.066(2) Uani 1 1 d . . .
H24A H 0.6559 1.9969 0.2000 0.079 Uiso 1 1 calc R . .
C25 C 0.5557(5) 1.9811(5) 0.1365(4) 0.0498(18) Uani 1 1 d . . .
C26 C 0.4874(5) 1.9920(4) 0.1346(4) 0.0481(17) Uani 1 1 d . . .
H26A H 0.4504 1.9777 0.0936 0.058 Uiso 1 1 calc R . .
C27 C 0.4739(5) 2.0235(4) 0.1923(4) 0.0472(17) Uani 1 1 d . . .
H27A H 0.4273 2.0305 0.1902 0.057 Uiso 1 1 calc R . .
C28 C 0.5724(5) 1.9474(5) 0.0756(4) 0.0548(19) Uani 1 1 d . . .
O29 O 0.6339(4) 1.9405(4) 0.0768(3) 0.0688(16) Uani 1 1 d . . .
O30 O 0.5189(4) 1.9281(4) 0.0217(3) 0.0690(16) Uani 1 1 d . . .
H30 H 0.5420 1.9316 -0.0086 0.083 Uiso 1 1 calc R . .
N1B N 0.3350(3) 1.9297(3) 0.2723(3) 0.0356(12) Uani 1 1 d . . .
C2B C 0.2781(4) 1.9511(4) 0.2685(3) 0.0412(16) Uani 1 1 d . . .
H2BA H 0.2828 1.9920 0.3057 0.049 Uiso 1 1 calc R . .
C3B C 0.2120(4) 1.9171(4) 0.2131(4) 0.0419(16) Uani 1 1 d . . .
H3BA H 0.1716 1.9332 0.2134 0.050 Uiso 1 1 calc R . .
C4B C 0.2046(4) 1.8592(4) 0.1568(4) 0.0409(16) Uani 1 1 d . . .
C5B C 0.2643(4) 1.8357(4) 0.1618(4) 0.0435(16) Uani 1 1 d . . .
H5BA H 0.2606 1.7944 0.1255 0.052 Uiso 1 1 calc R . .
C6B C 0.3282(4) 1.8719(4) 0.2187(3) 0.0357(14) Uani 1 1 d . . .
C7B C 0.3942(4) 1.8501(4) 0.2263(3) 0.0370(15) Uani 1 1 d . . .
C8B C 0.3987(4) 1.7944(4) 0.1759(4) 0.0452(17) Uani 1 1 d . . .
H8BA H 0.3580 1.7678 0.1344 0.054 Uiso 1 1 calc R . .
C9B C 0.4628(4) 1.7771(4) 0.1857(4) 0.0450(17) Uani 1 1 d . . .
C10B C 0.5151(5) 1.8118(5) 0.2472(4) 0.0514(19) Uani 1 1 d . . .
H10B H 0.5563 1.7979 0.2572 0.062 Uiso 1 1 calc R . .
C11B C 0.5084(4) 1.8675(5) 0.2956(4) 0.0495(18) Uani 1 1 d . . .
H11D H 0.5469 1.8928 0.3380 0.059 Uiso 1 1 calc R . .
N12B N 0.4490(3) 1.8873(3) 0.2847(3) 0.0358(12) Uani 1 1 d . . .
C13B C 0.1362(5) 1.8246(5) 0.0923(4) 0.058(2) Uani 1 1 d . . .
C14B C 0.1803(7) 1.8616(7) 0.0415(4) 0.091(3) Uani 1 1 d . . .
H14E H 0.2212 1.8450 0.0351 0.136 Uiso 1 1 calc R . .
H14F H 0.2090 1.9231 0.0584 0.136 Uiso 1 1 calc R . .
H14G H 0.1383 1.8399 -0.0005 0.136 Uiso 1 1 calc R . .
C15B C 0.0745(5) 1.8541(6) 0.1003(5) 0.085(3) Uani 1 1 d . . .
H15D H 0.0459 1.8332 0.1320 0.128 Uiso 1 1 calc R . .
H15E H 0.0333 1.8323 0.0578 0.128 Uiso 1 1 calc R . .
H15F H 0.1050 1.9156 0.1161 0.128 Uiso 1 1 calc R . .
C16B C 0.0864(8) 1.7293(6) 0.0703(7) 0.156(7) Uani 1 1 d . . .
H16E H 0.1241 1.7083 0.0645 0.234 Uiso 1 1 calc R . .
H16F H 0.0437 1.7068 0.0285 0.234 Uiso 1 1 calc R . .
H16G H 0.0593 1.7113 0.1035 0.234 Uiso 1 1 calc R . .
C17B C 0.4694(5) 1.7158(4) 0.1308(4) 0.055(2) Uani 1 1 d . . .
C18B C 0.4350(7) 1.7172(6) 0.0637(4) 0.081(3) Uani 1 1 d . . .
H18G H 0.4686 1.7735 0.0614 0.121 Uiso 1 1 calc R . .
H18H H 0.3767 1.7024 0.0577 0.121 Uiso 1 1 calc R . .
H18I H 0.4376 1.6764 0.0290 0.121 Uiso 1 1 calc R . .
C19B C 0.5605(5) 1.7399(6) 0.1415(5) 0.097(4) Uani 1 1 d . . .
H19G H 0.5941 1.7969 0.1401 0.145 Uiso 1 1 calc R . .
H19H H 0.5643 1.7002 0.1068 0.145 Uiso 1 1 calc R . .
H19I H 0.5815 1.7383 0.1843 0.145 Uiso 1 1 calc R . .
C20B C 0.4145(6) 1.6274(4) 0.1330(5) 0.075(3) Uani 1 1 d . . .
H20G H 0.3566 1.6139 0.1267 0.113 Uiso 1 1 calc R . .
H20H H 0.4351 1.6250 0.1757 0.113 Uiso 1 1 calc R . .
H20I H 0.4166 1.5865 0.0980 0.113 Uiso 1 1 calc R . .
C21B C 0.5514(4) 2.0271(4) 0.4254(3) 0.0449(16) Uani 1 1 d . . .
H21F H 0.5982 2.0740 0.4186 0.067 Uiso 1 1 calc R . .
H21G H 0.5627 1.9818 0.4230 0.067 Uiso 1 1 calc R . .
H21H H 0.5447 2.0463 0.4686 0.067 Uiso 1 1 calc R . .
C22B C 0.4294(5) 2.0714(4) 0.4161(3) 0.0491(18) Uani 1 1 d . . .
H22D H 0.4590 2.1250 0.4083 0.074 Uiso 1 1 calc R . .
H22E H 0.4525 2.0791 0.4617 0.074 Uiso 1 1 calc R . .
H22F H 0.3698 2.0522 0.4078 0.074 Uiso 1 1 calc R . .
Pt3 Pt -0.311439(15) 1.461761(16) 0.368480(12) 0.03474(7) Uani 1 1 d . . .
C31 C -0.4355(4) 1.4133(5) 0.3231(3) 0.0457(17) Uani 1 1 d . . .
H31A H -0.4668 1.3519 0.3144 0.055 Uiso 1 1 calc R . .
H31B H -0.4583 1.4383 0.3534 0.055 Uiso 1 1 calc R . .
C32 C -0.4502(4) 1.4292(4) 0.2591(3) 0.0402(15) Uani 1 1 d . . .
C33 C -0.4512(4) 1.4999(4) 0.2566(3) 0.0453(17) Uani 1 1 d . . .
H33A H -0.4446 1.5389 0.2961 0.054 Uiso 1 1 calc R . .
C34 C -0.4617(4) 1.5158(4) 0.1985(3) 0.0436(16) Uani 1 1 d . . .
H34A H -0.4618 1.5652 0.1983 0.052 Uiso 1 1 calc R . .
C35 C -0.4720(4) 1.4594(4) 0.1410(3) 0.0396(15) Uani 1 1 d . . .
C36 C -0.4743(4) 1.3839(4) 0.1411(3) 0.0390(15) Uani 1 1 d . . .
H36A H -0.4837 1.3438 0.1012 0.047 Uiso 1 1 calc R . .
C37 C -0.4628(4) 1.3704(4) 0.1991(3) 0.0405(15) Uani 1 1 d . . .
H37A H -0.4632 1.3208 0.1996 0.049 Uiso 1 1 calc R . .
C38 C -0.4830(4) 1.4769(5) 0.0790(3) 0.0452(17) Uani 1 1 d . . .
O39 O -0.4780(4) 1.5428(3) 0.0781(2) 0.0579(14) Uani 1 1 d . . .
O40 O -0.4998(4) 1.4167(3) 0.0255(2) 0.0634(15) Uani 1 1 d . . .
H40 H -0.5070 1.4307 -0.0074 0.076 Uiso 1 1 calc R . .
N1C N -0.2639(3) 1.5435(3) 0.3118(3) 0.0357(12) Uani 1 1 d . . .
C2C C -0.2488(4) 1.6208(4) 0.3259(4) 0.0498(18) Uani 1 1 d . . .
H2CA H -0.2554 1.6453 0.3661 0.060 Uiso 1 1 calc R . .
C3C C -0.2241(5) 1.6676(5) 0.2859(4) 0.057(2) Uani 1 1 d . . .
H3CA H -0.2126 1.7236 0.2990 0.068 Uiso 1 1 calc R . .
C4C C -0.2159(4) 1.6333(5) 0.2265(4) 0.0482(17) Uani 1 1 d . . .
C5C C -0.2315(4) 1.5514(4) 0.2112(3) 0.0425(16) Uani 1 1 d . . .
H5CA H -0.2266 1.5251 0.1708 0.051 Uiso 1 1 calc R . .
C6C C -0.2540(4) 1.5089(4) 0.2550(3) 0.0336(14) Uani 1 1 d . . .
C7C C -0.2732(4) 1.4214(4) 0.2412(3) 0.0343(14) Uani 1 1 d . . .
C8C C -0.2629(4) 1.3775(4) 0.1857(3) 0.0385(15) Uani 1 1 d . . .
H8CA H -0.2401 1.4052 0.1561 0.046 Uiso 1 1 calc R . .
C9C C -0.2851(4) 1.2952(4) 0.1734(3) 0.0463(17) Uani 1 1 d . B .
C10C C -0.3188(4) 1.2584(4) 0.2175(4) 0.0442(17) Uani 1 1 d . . .
H10C H -0.3372 1.2008 0.2098 0.053 Uiso 1 1 calc R . .
C11C C -0.3263(4) 1.3022(4) 0.2718(3) 0.0411(15) Uani 1 1 d . . .
H11E H -0.3478 1.2750 0.3020 0.049 Uiso 1 1 calc R . .
N12C N -0.3042(3) 1.3832(3) 0.2844(3) 0.0343(12) Uani 1 1 d . . .
C13C C -0.1937(5) 1.6799(5) 0.1766(4) 0.060(2) Uani 1 1 d . . .
C14C C -0.1834(9) 1.7672(7) 0.2014(6) 0.132(5) Uani 1 1 d . . .
H14H H -0.1385 1.8014 0.2427 0.197 Uiso 1 1 calc R . .
H14I H -0.2359 1.7607 0.2086 0.197 Uiso 1 1 calc R . .
H14J H -0.1694 1.7949 0.1686 0.197 Uiso 1 1 calc R . .
C15C C -0.1136(7) 1.6907(7) 0.1635(6) 0.113(4) Uani 1 1 d . . .
H15G H -0.0680 1.7237 0.2046 0.169 Uiso 1 1 calc R . .
H15H H -0.1002 1.7200 0.1316 0.169 Uiso 1 1 calc R . .
H15I H -0.1203 1.6354 0.1459 0.169 Uiso 1 1 calc R . .
C16C C -0.2606(7) 1.6290(7) 0.1143(5) 0.120(5) Uani 1 1 d . . .
H16H H -0.2468 1.6578 0.0821 0.180 Uiso 1 1 calc R . .
H16I H -0.3135 1.6213 0.1215 0.180 Uiso 1 1 calc R . .
H16J H -0.2663 1.5740 0.0978 0.180 Uiso 1 1 calc R . .
C17C C -0.2724(6) 1.2493(5) 0.1138(4) 0.059(2) Uani 1 1 d . . .
C18C C -0.3166(11) 1.2583(10) 0.0502(8) 0.072(4) Uiso 0.60 1 d P B 1
H18J H -0.2740 1.2905 0.0306 0.109 Uiso 0.60 1 calc PR B 1
H18K H -0.3456 1.2877 0.0633 0.109 Uiso 0.60 1 calc PR B 1
H18L H -0.3570 1.2023 0.0181 0.109 Uiso 0.60 1 calc PR B 1
C19C C -0.1788(9) 1.2899(9) 0.1226(8) 0.073(4) Uiso 0.60 1 d P B 1
H19J H -0.1527 1.2847 0.1618 0.110 Uiso 0.60 1 calc PR B 1
H19K H -0.1542 1.3496 0.1277 0.110 Uiso 0.60 1 calc PR B 1
H19L H -0.1692 1.2618 0.0840 0.110 Uiso 0.60 1 calc PR B 1
C20C C -0.3185(9) 1.1523(8) 0.0997(7) 0.059(3) Uiso 0.60 1 d P B 1
H20J H -0.2914 1.1407 0.1342 0.089 Uiso 0.60 1 calc PR B 1
H20K H -0.3160 1.1246 0.0570 0.089 Uiso 0.60 1 calc PR B 1
H20L H -0.3771 1.1308 0.0990 0.089 Uiso 0.60 1 calc PR B 1
C18C C -0.353(4) 1.205(4) 0.062(3) 0.24(3) Uiso 0.40 1 d P B 2
H18M H -0.3587 1.2452 0.0447 0.367 Uiso 0.40 1 calc PR B 2
H18N H -0.3990 1.1782 0.0809 0.367 Uiso 0.40 1 calc PR B 2
H18O H -0.3544 1.1618 0.0267 0.367 Uiso 0.40 1 calc PR B 2
C19C C -0.220(2) 1.311(2) 0.0825(17) 0.127(11) Uiso 0.40 1 d P B 2
H19M H -0.1606 1.3386 0.1058 0.191 Uiso 0.40 1 calc PR B 2
H19N H -0.2353 1.3536 0.0851 0.191 Uiso 0.40 1 calc PR B 2
H19O H -0.2299 1.2810 0.0364 0.191 Uiso 0.40 1 calc PR B 2
C20C C -0.234(2) 1.199(2) 0.1292(17) 0.129(12) Uiso 0.40 1 d P B 2
H20M H -0.1956 1.2286 0.1739 0.194 Uiso 0.40 1 calc PR B 2
H20N H -0.2023 1.1945 0.0979 0.194 Uiso 0.40 1 calc PR B 2
H20O H -0.2779 1.1433 0.1257 0.194 Uiso 0.40 1 calc PR B 2
C21C C -0.3548(4) 1.3782(4) 0.4178(3) 0.0457(17) Uani 1 1 d . . .
H21I H -0.4160 1.3483 0.4058 0.068 Uiso 1 1 calc R . .
H21J H -0.3320 1.4086 0.4652 0.068 Uiso 1 1 calc R . .
H21K H -0.3371 1.3376 0.4061 0.068 Uiso 1 1 calc R . .
C22C C -0.3154(5) 1.5448(5) 0.4437(3) 0.0508(19) Uani 1 1 d . . .
H22G H -0.3712 1.5370 0.4346 0.076 Uiso 1 1 calc R . .
H22H H -0.2738 1.6024 0.4478 0.076 Uiso 1 1 calc R . .
H22I H -0.3029 1.5349 0.4847 0.076 Uiso 1 1 calc R . .
N41 N 0.2289(3) 1.3452(3) 0.3817(2) 0.0329(11) Uani 1 1 d . . .
C42 C 0.2814(4) 1.4235(4) 0.3839(3) 0.0323(13) Uani 1 1 d . . .
H42A H 0.3330 1.4359 0.3750 0.039 Uiso 1 1 calc R . .
C43 C 0.2653(4) 1.4866(4) 0.3981(3) 0.0370(14) Uani 1 1 d . . .
H43A H 0.3047 1.5413 0.3991 0.044 Uiso 1 1 calc R . .
C44 C 0.1891(4) 1.4687(4) 0.4113(3) 0.0338(14) Uani 1 1 d . . .
C45 C 0.1358(4) 1.3888(4) 0.4105(3) 0.0347(14) Uani 1 1 d . . .
H45A H 0.0843 1.3749 0.4204 0.042 Uiso 1 1 calc R . .
C46 C 0.1568(4) 1.3297(4) 0.3957(3) 0.0341(14) Uani 1 1 d . . .
H46A H 0.1188 1.2748 0.3951 0.041 Uiso 1 1 calc R . .
N51 N 0.3698(3) 1.8877(3) 0.3931(3) 0.0357(12) Uani 1 1 d . . .
C52 C 0.2940(4) 1.8713(4) 0.3978(3) 0.0389(15) Uani 1 1 d . . .
H52A H 0.2778 1.9097 0.3914 0.047 Uiso 1 1 calc R . .
C53 C 0.2383(4) 1.8026(4) 0.4111(3) 0.0421(16) Uani 1 1 d . . .
H53A H 0.1845 1.7926 0.4123 0.051 Uiso 1 1 calc R . .
C54 C 0.2630(4) 1.7480(4) 0.4229(3) 0.0361(14) Uani 1 1 d . . .
C55 C 0.3429(4) 1.7663(4) 0.4218(3) 0.0365(14) Uani 1 1 d . . .
H55A H 0.3616 1.7306 0.4305 0.044 Uiso 1 1 calc R . .
C56 C 0.3946(4) 1.8367(4) 0.4080(3) 0.0368(15) Uani 1 1 d . . .
H56A H 0.4500 1.8499 0.4089 0.044 Uiso 1 1 calc R . .
N61 N -0.1795(3) 1.5063(3) 0.4137(3) 0.0372(12) Uani 1 1 d . . .
C62 C -0.1568(4) 1.4501(4) 0.4092(3) 0.0395(15) Uani 1 1 d . . .
H62A H -0.1991 1.3932 0.4003 0.047 Uiso 1 1 calc R . .
C63 C -0.0760(4) 1.4692(4) 0.4167(3) 0.0392(15) Uani 1 1 d . . .
H63A H -0.0630 1.4265 0.4130 0.047 Uiso 1 1 calc R . .
C64 C -0.0139(4) 1.5514(4) 0.4299(3) 0.0364(14) Uani 1 1 d . . .
C65 C -0.0357(4) 1.6125(4) 0.4402(3) 0.0403(15) Uani 1 1 d . . .
H65A H 0.0060 1.6705 0.4534 0.048 Uiso 1 1 calc R . .
C66 C -0.1186(4) 1.5869(4) 0.4311(3) 0.0408(16) Uani 1 1 d . . .
H66A H -0.1334 1.6284 0.4373 0.049 Uiso 1 1 calc R . .
C71 C 0.1678(4) 1.5347(4) 0.4221(3) 0.0325(13) Uani 1 1 d . . .
N72 N 0.2263(3) 1.6109(3) 0.4260(3) 0.0355(12) Uani 1 1 d . . .
H72 H 0.2776 1.6240 0.4262 0.043 Uiso 0.50 1 calc PR . .
C73 C 0.2019(4) 1.6665(4) 0.4295(3) 0.0363(14) Uani 1 1 d . . .
N74 N 0.1265(3) 1.6518(3) 0.4331(3) 0.0347(12) Uani 1 1 d . . .
C75 C 0.0740(4) 1.5752(4) 0.4311(3) 0.0379(15) Uani 1 1 d . . .
N76 N 0.0893(3) 1.5126(3) 0.4250(2) 0.0344(12) Uani 1 1 d . . .
P10 P 0.08483(14) 1.90406(15) 0.35941(12) 0.0619(6) Uani 1 1 d . . .
F11 F -0.0095(3) 1.8383(4) 0.3423(3) 0.118(2) Uani 1 1 d . . .
F12 F 0.0725(4) 1.9325(5) 0.2988(3) 0.119(2) Uani 1 1 d . . .
F13 F 0.0730(4) 1.9721(4) 0.4042(3) 0.107(2) Uani 1 1 d . . .
F14 F 0.1019(4) 1.8385(4) 0.3166(3) 0.106(2) Uani 1 1 d . . .
F15 F 0.1014(4) 1.8773(4) 0.4212(3) 0.0977(18) Uani 1 1 d . . .
F16 F 0.1815(3) 1.9708(4) 0.3774(3) 0.0949(17) Uani 1 1 d . . .
P20 P 0.0000 1.0000 0.0000 0.0723(9) Uani 1 2 d S . .
F21 F 0.0101(5) 0.9871(5) 0.0691(3) 0.140(3) Uani 1 1 d . . .
F22 F 0.0977(4) 1.0586(4) 0.0169(4) 0.134(3) Uani 1 1 d . . .
F23 F -0.0073(4) 1.0797(4) 0.0309(3) 0.1056(19) Uani 1 1 d . . .
P30 P -0.50094(16) 1.66598(16) 0.37808(14) 0.0723(7) Uani 1 1 d . . .
F31 F -0.5885(4) 1.6530(5) 0.3546(6) 0.185(5) Uani 1 1 d . . .
F32 F -0.5419(5) 1.5693(4) 0.3618(5) 0.151(3) Uani 1 1 d . . .
F33 F -0.4871(5) 1.6564(5) 0.3083(4) 0.133(3) Uani 1 1 d . . .
F34 F -0.4664(5) 1.7588(4) 0.3885(4) 0.130(3) Uani 1 1 d . . .
F35 F -0.5173(7) 1.6777(7) 0.4464(4) 0.188(4) Uani 1 1 d . . .
F36 F -0.4161(5) 1.6793(5) 0.4043(5) 0.171(4) Uani 1 1 d . . .
P40 P -0.1616(3) 1.4558(3) -0.0151(3) 0.1589(18) Uani 1 1 d . . .
F41 F -0.2117(11) 1.4843(12) -0.0563(16) 0.485(19) Uani 1 1 d . . .
F42 F -0.2124(11) 1.4589(8) 0.0405(10) 0.371(13) Uani 1 1 d . . .
F43 F -0.0977(10) 1.5538(6) 0.0244(9) 0.335(10) Uani 1 1 d . . .
F44 F -0.1047(12) 1.4319(11) 0.0313(7) 0.312(8) Uani 1 1 d . . .
F45 F -0.0961(8) 1.4637(7) -0.0529(8) 0.256(7) Uani 1 1 d . . .
F46 F -0.2234(4) 1.3610(4) -0.0579(4) 0.140(3) Uani 1 1 d . . .
C81 C 0.0844(7) 1.1525(7) 0.5264(5) 0.108(4) Uiso 1 1 d D . .
H81A H 0.1300 1.2110 0.5488 0.161 Uiso 1 1 calc R . .
H81B H 0.1065 1.1196 0.5047 0.161 Uiso 1 1 calc R . .
H81C H 0.0590 1.1288 0.5584 0.161 Uiso 1 1 calc R . .
C82 C 0.0234(5) 1.1495(5) 0.4790(4) 0.073(2) Uiso 1 1 d D . .
C83 C -0.0511(6) 1.0672(5) 0.4390(5) 0.087(3) Uiso 1 1 d D . .
H83A H -0.0873 1.0751 0.4084 0.130 Uiso 1 1 calc R . .
H83B H -0.0817 1.0404 0.4677 0.130 Uiso 1 1 calc R . .
H83C H -0.0337 1.0315 0.4142 0.130 Uiso 1 1 calc R . .
O84 O 0.0312(5) 1.2132(5) 0.4675(4) 0.118(3) Uiso 1 1 d D . .
C85 C 0.7379(8) 1.8500(7) 0.3613(6) 0.124(4) Uiso 1 1 d D . .
H85A H 0.7358 1.8437 0.3152 0.186 Uiso 1 1 calc R . .
H85B H 0.6959 1.7965 0.3643 0.186 Uiso 1 1 calc R . .
H85C H 0.7937 1.8659 0.3858 0.186 Uiso 1 1 calc R . .
C86 C 0.7207(6) 1.9141(6) 0.3886(5) 0.083(3) Uiso 1 1 d D . .
C87 C 0.7196(8) 1.9346(8) 0.4571(5) 0.129(4) Uiso 1 1 d D . .
H87A H 0.7069 1.9792 0.4678 0.194 Uiso 1 1 calc R . .
H87B H 0.7745 1.9539 0.4857 0.194 Uiso 1 1 calc R . .
H87C H 0.6767 1.8844 0.4636 0.194 Uiso 1 1 calc R . .
O88 O 0.7108(5) 1.9539(5) 0.3558(4) 0.112(2) Uiso 1 1 d D . .
C91 C 0.0641(11) 1.6380(12) 0.2048(11) 0.107(7) Uiso 0.50 1 d PD . .
H91A H 0.0632 1.6202 0.1587 0.161 Uiso 0.50 1 calc PR . .
H91B H 0.1114 1.6411 0.2327 0.161 Uiso 0.50 1 calc PR . .
H91C H 0.0701 1.6934 0.2169 0.161 Uiso 0.50 1 calc PR . .
C92 C -0.0106(9) 1.5798(9) 0.2134(7) 0.063(4) Uiso 0.50 1 d PD . .
C93 C -0.0132(13) 1.6014(13) 0.2780(8) 0.106(7) Uiso 0.50 1 d PD . .
H93A H -0.0661 1.5586 0.2818 0.159 Uiso 0.50 1 calc PR . .
H93B H -0.0088 1.6561 0.2909 0.159 Uiso 0.50 1 calc PR . .
H93C H 0.0336 1.6048 0.3068 0.159 Uiso 0.50 1 calc PR . .
O94 O -0.0758(8) 1.5278(8) 0.1720(6) 0.089(4) Uiso 0.50 1 d PD . .
C95 C 0.2463(9) 1.5089(8) 0.2318(7) 0.145(5) Uiso 1 1 d D . .
H95A H 0.2925 1.5296 0.2122 0.217 Uiso 1 1 calc R . .
H95B H 0.1966 1.4594 0.1989 0.217 Uiso 1 1 calc R . .
H95C H 0.2621 1.4936 0.2690 0.217 Uiso 1 1 calc R . .
C96 C 0.2284(11) 1.5728(10) 0.2542(9) 0.171(6) Uiso 1 1 d D . .
C97 C 0.2733(9) 1.6529(8) 0.2423(7) 0.151(5) Uiso 1 1 d D . .
H97A H 0.3160 1.6535 0.2212 0.226 Uiso 1 1 calc R . .
H97B H 0.3002 1.6994 0.2842 0.226 Uiso 1 1 calc R . .
H97C H 0.2337 1.6592 0.2137 0.226 Uiso 1 1 calc R . .
O98 O 0.1683(8) 1.5601(7) 0.2828(6) 0.188(5) Uiso 1 1 d D . .
C101 C 0.0324(16) 1.3967(13) 0.1362(12) 0.130(9) Uiso 0.50 1 d PD . .
H10D H 0.0192 1.3770 0.0883 0.195 Uiso 0.50 1 calc PR . .
H10E H 0.0903 1.4442 0.1551 0.195 Uiso 0.50 1 calc PR . .
H10F H -0.0056 1.4148 0.1491 0.195 Uiso 0.50 1 calc PR . .
C102 C 0.0227(12) 1.3317(11) 0.1593(8) 0.078(5) Uiso 0.50 1 d PD . .
C103 C 0.0379(14) 1.3444(13) 0.2275(8) 0.101(7) Uiso 0.50 1 d PD . .
H10G H 0.0273 1.2922 0.2347 0.151 Uiso 0.50 1 calc PR . .
H10H H 0.0006 1.3608 0.2444 0.151 Uiso 0.50 1 calc PR . .
H10I H 0.0962 1.3891 0.2504 0.151 Uiso 0.50 1 calc PR . .
O104 O 0.0096(13) 1.2645(11) 0.1226(9) 0.162(7) Uiso 0.50 1 d PD . .
C105 C 0.1433(9) 1.7741(10) 0.6514(7) 0.160(6) Uiso 1 1 d D . .
H10J H 0.1415 1.7330 0.6718 0.241 Uiso 1 1 calc R . .
H10K H 0.0865 1.7548 0.6265 0.241 Uiso 1 1 calc R . .
H10L H 0.1665 1.8286 0.6856 0.241 Uiso 1 1 calc R . .
C106 C 0.1921(9) 1.7821(9) 0.6104(7) 0.135(5) Uiso 1 1 d D . .
C107 C 0.2063(7) 1.8399(7) 0.5734(5) 0.101(3) Uiso 1 1 d D . .
H10M H 0.2433 1.8374 0.5468 0.152 Uiso 1 1 calc R . .
H10N H 0.2323 1.8974 0.6040 0.152 Uiso 1 1 calc R . .
H10O H 0.1527 1.8238 0.5446 0.152 Uiso 1 1 calc R . .
O108 O 0.2290(7) 1.7439(7) 0.6041(6) 0.172(4) Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C22A Pt1 C21A 85.5(3) . .
C22A Pt1 C11 89.4(3) . .
C21A Pt1 C11 85.9(3) . .
C22A Pt1 N12A 176.0(2) . .
C21A Pt1 N12A 98.4(2) . .
C11 Pt1 N12A 90.1(2) . .
C22A Pt1 N1A 100.2(2) . .
C21A Pt1 N1A 174.0(2) . .
C11 Pt1 N1A 96.0(2) . .
N12A Pt1 N1A 75.89(19) . .
C22A Pt1 N41 91.6(2) . .
C21A Pt1 N41 92.9(2) . .
C11 Pt1 N41 178.3(2) . .
N12A Pt1 N41 88.98(19) . .
N1A Pt1 N41 85.18(17) . .
C12 C11 Pt1 113.0(4) . .
C13 C12 C17 116.9(6) . .
C13 C12 C11 121.9(7) . .
C17 C12 C11 121.1(6) . .
C14 C13 C12 121.1(7) . .
C15 C14 C13 121.3(6) . .
C14 C15 C16 119.6(6) . .
C14 C15 C18 120.6(6) . .
C16 C15 C18 119.8(7) . .
C17 C16 C15 118.6(7) . .
C16 C17 C12 122.4(7) . .
O19 C18 O20 122.3(7) . .
O19 C18 C15 120.5(7) . .
O20 C18 C15 117.1(7) . .
C6A N1A C2A 117.6(5) . .
C6A N1A Pt1 116.9(4) . .
C2A N1A Pt1 125.5(4) . .
N1A C2A C3A 122.7(6) . .
C4A C3A C2A 119.7(6) . .
C3A C4A C5A 117.9(6) . .
C3A C4A C13A 120.2(6) . .
C5A C4A C13A 121.9(6) . .
C6A C5A C4A 119.0(6) . .
N1A C6A C5A 123.1(6) . .
N1A C6A C7A 114.7(5) . .
C5A C6A C7A 122.1(6) . .
N12A C7A C8A 122.5(6) . .
N12A C7A C6A 114.6(6) . .
C8A C7A C6A 122.9(6) . .
C7A C8A C9A 120.7(7) . .
C8A C9A C10A 115.1(7) . .
C8A C9A C17A 122.2(8) . .
C10A C9A C17A 122.6(7) . .
C11A C10A C9A 121.6(7) . .
N12A C11A C10A 122.8(7) . .
C11A N12A C7A 117.0(6) . .
C11A N12A Pt1 125.7(5) . .
C7A N12A Pt1 117.2(4) . .
C16A C13A C4A 112.6(6) . .
C16A C13A C15A 111.4(6) . .
C4A C13A C15A 109.8(6) . .
C16A C13A C14A 108.3(7) . .
C4A C13A C14A 106.7(5) . .
C15A C13A C14A 107.8(6) . .
C18A C17A C19A 127.8(15) . .
C18A C17A C9A 117.5(13) . .
C19A C17A C9A 110.8(10) . .
C18A C17A C20A 70.5(13) . .
C19A C17A C20A 110.7(11) . .
C9A C17A C20A 109.9(10) . .
C18A C17A C20A 117.9(18) . .
C19A C17A C20A 54.0(13) . .
C9A C17A C20A 112.6(14) . .
C20A C17A C20A 59.4(13) . .
C18A C17A C18A 34.1(13) . .
C19A C17A C18A 117.4(14) . .
C9A C17A C18A 103.1(11) . .
C20A C17A C18A 104.5(14) . .
C20A C17A C18A 144.0(17) . .
C18A C17A C19A 107.0(14) . .
C19A C17A C19A 35.2(9) . .
C9A C17A C19A 109.3(9) . .
C20A C17A C19A 136.2(11) . .
C20A C17A C19A 87.9(14) . .
C18A C17A C19A 84.7(12) . .
C21B Pt2 C22B 86.2(3) . .
C21B Pt2 C21 89.4(3) . .
C22B Pt2 C21 86.2(3) . .
C21B Pt2 N12B 98.0(2) . .
C22B Pt2 N12B 175.8(3) . .
C21 Pt2 N12B 94.6(2) . .
C21B Pt2 N1B 173.9(2) . .
C22B Pt2 N1B 99.9(2) . .
C21 Pt2 N1B 89.9(2) . .
N12B Pt2 N1B 76.04(19) . .
C21B Pt2 N51 92.3(2) . .
C22B Pt2 N51 91.9(2) . .
C21 Pt2 N51 177.4(2) . .
N12B Pt2 N51 87.20(18) . .
N1B Pt2 N51 88.65(19) . .
C22 C21 Pt2 114.0(4) . .
C23 C22 C27 117.3(7) . .
C23 C22 C21 121.0(7) . .
C27 C22 C21 121.7(6) . .
C24 C23 C22 121.1(8) . .
C23 C24 C25 121.5(7) . .
C24 C25 C26 118.2(7) . .
C24 C25 C28 120.2(7) . .
C26 C25 C28 121.6(7) . .
C27 C26 C25 120.0(7) . .
C26 C27 C22 122.0(6) . .
O29 C28 O30 122.9(7) . .
O29 C28 C25 122.0(7) . .
O30 C28 C25 115.0(7) . .
C2B N1B C6B 118.0(6) . .
C2B N1B Pt2 126.4(5) . .
C6B N1B Pt2 115.5(4) . .
N1B C2B C3B 123.4(6) . .
C2B C3B C4B 119.9(6) . .
C3B C4B C5B 116.2(6) . .
C3B C4B C13B 122.0(6) . .
C5B C4B C13B 121.8(6) . .
C6B C5B C4B 120.6(6) . .
N1B C6B C5B 121.9(6) . .
N1B C6B C7B 115.3(6) . .
C5B C6B C7B 122.8(6) . .
N12B C7B C8B 121.2(6) . .
N12B C7B C6B 115.6(5) . .
C8B C7B C6B 123.2(6) . .
C7B C8B C9B 120.6(7) . .
C10B C9B C8B 117.0(6) . .
C10B C9B C17B 121.1(6) . .
C8B C9B C17B 121.8(7) . .
C9B C10B C11B 119.8(6) . .
N12B C11B C10B 122.6(7) . .
C7B N12B C11B 118.4(5) . .
C7B N12B Pt2 116.9(4) . .
C11B N12B Pt2 124.5(5) . .
C16B C13B C15B 107.4(8) . .
C16B C13B C4B 109.1(7) . .
C15B C13B C4B 112.1(7) . .
C16B C13B C14B 114.4(9) . .
C15B C13B C14B 106.3(7) . .
C4B C13B C14B 107.6(6) . .
C19B C17B C20B 111.2(7) . .
C19B C17B C18B 110.3(8) . .
C20B C17B C18B 108.0(7) . .
C19B C17B C9B 109.7(7) . .
C20B C17B C9B 107.3(6) . .
C18B C17B C9B 110.3(6) . .
C22C Pt3 C21C 86.7(3) . .
C22C Pt3 C31 89.6(3) . .
C21C Pt3 C31 85.9(3) . .
C22C Pt3 N12C 174.4(2) . .
C21C Pt3 N12C 98.9(2) . .
C31 Pt3 N12C 90.2(2) . .
C22C Pt3 N1C 97.5(2) . .
C21C Pt3 N1C 175.8(2) . .
C31 Pt3 N1C 95.0(2) . .
N12C Pt3 N1C 76.94(19) . .
C22C Pt3 N61 93.6(2) . .
C21C Pt3 N61 92.9(2) . .
C31 Pt3 N61 176.5(2) . .
N12C Pt3 N61 86.73(19) . .
N1C Pt3 N61 86.02(19) . .
C32 C31 Pt3 113.8(4) . .
C33 C32 C37 118.0(6) . .
C33 C32 C31 122.1(6) . .
C37 C32 C31 119.9(6) . .
C32 C33 C34 122.1(6) . .
C35 C34 C33 119.4(6) . .
C34 C35 C36 120.3(6) . .
C34 C35 C38 119.1(6) . .
C36 C35 C38 120.5(6) . .
C37 C36 C35 119.0(6) . .
C36 C37 C32 121.2(6) . .
O39 C38 O40 122.9(6) . .
O39 C38 C35 121.7(6) . .
O40 C38 C35 115.4(6) . .
C2C N1C C6C 118.2(6) . .
C2C N1C Pt3 126.2(5) . .
C6C N1C Pt3 115.4(4) . .
N1C C2C C3C 123.7(7) . .
C2C C3C C4C 119.7(7) . .
C3C C4C C5C 117.1(6) . .
C3C C4C C13C 123.0(7) . .
C5C C4C C13C 119.9(7) . .
C6C C5C C4C 119.8(6) . .
N1C C6C C5C 121.5(6) . .
N1C C6C C7C 115.9(5) . .
C5C C6C C7C 122.5(6) . .
N12C C7C C8C 120.1(5) . .
N12C C7C C6C 116.7(5) . .
C8C C7C C6C 123.2(5) . .
C9C C8C C7C 121.1(6) . .
C8C C9C C10C 116.7(6) . .
C8C C9C C17C 120.2(6) . .
C10C C9C C17C 123.1(6) . .
C11C C10C C9C 121.5(6) . .
C10C C11C N12C 122.2(6) . .
C11C N12C C7C 118.4(5) . .
C11C N12C Pt3 126.8(4) . .
C7C N12C Pt3 114.9(4) . .
C16C C13C C15C 107.9(9) . .
C16C C13C C14C 109.3(8) . .
C15C C13C C14C 108.9(8) . .
C16C C13C C4C 108.9(7) . .
C15C C13C C4C 110.2(7) . .
C14C C13C C4C 111.6(7) . .
C20C C17C C19C 110.7(18) . .
C20C C17C C9C 112.8(14) . .
C19C C17C C9C 109.9(13) . .
C20C C17C C18C 119(3) . .
C19C C17C C18C 98(3) . .
C9C C17C C18C 106(2) . .
C20C C17C C19C 63.5(14) . .
C19C C17C C19C 52.6(13) . .
C9C C17C C19C 108.2(8) . .
C18C C17C C19C 141(3) . .
C20C C17C C20C 53.0(14) . .
C19C C17C C20C 137.4(14) . .
C9C C17C C20C 112.6(8) . .
C18C C17C C20C 69(2) . .
C19C C17C C20C 113.3(9) . .
C20C C17C C18C 138.4(15) . .
C19C C17C C18C 59.9(14) . .
C9C C17C C18C 108.1(8) . .
C18C C17C C18C 39(2) . .
C19C C17C C18C 110.4(10) . .
C20C C17C C18C 104.1(9) . .
C42 N41 C46 116.8(5) . .
C42 N41 Pt1 121.5(4) . .
C46 N41 Pt1 121.6(4) . .
N41 C42 C43 124.0(5) . .
C42 C43 C44 118.3(6) . .
C45 C44 C43 117.9(5) . .
C45 C44 C71 123.0(5) . .
C43 C44 C71 119.0(5) . .
C46 C45 C44 119.8(5) . .
N41 C46 C45 123.2(5) . .
C52 N51 C56 117.1(5) . .
C52 N51 Pt2 121.4(4) . .
C56 N51 Pt2 121.2(4) . .
N51 C52 C53 124.1(5) . .
C52 C53 C54 118.1(6) . .
C55 C54 C53 118.7(6) . .
C55 C54 C73 120.2(5) . .
C53 C54 C73 120.8(5) . .
C56 C55 C54 119.3(5) . .
N51 C56 C55 122.5(6) . .
C62 N61 C66 117.2(5) . .
C62 N61 Pt3 118.5(4) . .
C66 N61 Pt3 122.3(4) . .
N61 C62 C63 123.9(6) . .
C62 C63 C64 118.8(6) . .
C63 C64 C65 118.0(6) . .
C63 C64 C75 121.6(5) . .
C65 C64 C75 120.4(6) . .
C66 C65 C64 118.5(6) . .
N61 C66 C65 123.2(6) . .
N72 C71 N76 124.5(5) . .
N72 C71 C44 117.5(5) . .
N76 C71 C44 118.0(5) . .
C71 N72 C73 115.4(5) . .
N74 C73 N72 125.1(6) . .
N74 C73 C54 119.1(5) . .
N72 C73 C54 115.6(5) . .
C75 N74 C73 114.7(5) . .
N74 C75 N76 126.3(6) . .
N74 C75 C64 118.2(5) . .
N76 C75 C64 115.4(5) . .
C75 N76 C71 114.0(5) . .
F11 P10 F13 90.5(4) . .
F11 P10 F12 92.9(4) . .
F13 P10 F12 91.5(3) . .
F11 P10 F14 92.4(4) . .
F13 P10 F14 176.9(4) . .
F12 P10 F14 89.6(3) . .
F11 P10 F16 179.4(4) . .
F13 P10 F16 89.7(3) . .
F12 P10 F16 87.6(4) . .
F14 P10 F16 87.4(3) . .
F11 P10 F15 89.5(4) . .
F13 P10 F15 89.0(3) . .
F12 P10 F15 177.6(4) . .
F14 P10 F15 89.8(3) . .
F16 P10 F15 90.0(3) . .
F22 P20 F22 180.000(1) 2_575 .
F22 P20 F21 90.3(4) 2_575 2_575
F22 P20 F21 89.7(4) . 2_575
F22 P20 F21 89.7(4) 2_575 .
F22 P20 F21 90.3(4) . .
F21 P20 F21 180.0(6) 2_575 .
F22 P20 F23 89.5(3) 2_575 .
F22 P20 F23 90.5(3) . .
F21 P20 F23 89.5(3) 2_575 .
F21 P20 F23 90.5(3) . .
F22 P20 F23 90.5(3) 2_575 2_575
F22 P20 F23 89.5(3) . 2_575
F21 P20 F23 90.5(3) 2_575 2_575
F21 P20 F23 89.5(3) . 2_575
F23 P20 F23 180.000(1) . 2_575
F36 P30 F34 93.7(5) . .
F36 P30 F31 177.2(6) . .
F34 P30 F31 86.4(4) . .
F36 P30 F35 93.4(6) . .
F34 P30 F35 90.4(5) . .
F31 P30 F35 83.8(5) . .
F36 P30 F32 90.4(4) . .
F34 P30 F32 175.0(5) . .
F31 P30 F32 89.7(4) . .
F35 P30 F32 92.4(5) . .
F36 P30 F33 89.2(5) . .
F34 P30 F33 87.8(4) . .
F31 P30 F33 93.6(5) . .
F35 P30 F33 176.9(4) . .
F32 P30 F33 89.3(4) . .
F45 P40 F46 92.2(7) . .
F45 P40 F41 99.9(12) . .
F46 P40 F41 91.8(9) . .
F45 P40 F43 85.4(7) . .
F46 P40 F43 176.5(8) . .
F41 P40 F43 86.1(10) . .
F45 P40 F42 166.6(11) . .
F46 P40 F42 97.1(6) . .
F41 P40 F42 89.5(12) . .
F43 P40 F42 85.8(8) . .
F45 P40 F44 80.0(8) . .
F46 P40 F44 91.7(7) . .
F41 P40 F44 176.5(11) . .
F43 P40 F44 90.3(10) . .
F42 P40 F44 90.0(11) . .
O84 C82 C81 123.1(9) . .
O84 C82 C83 118.1(9) . .
C81 C82 C83 118.8(9) . .
O88 C86 C85 120.1(10) . .
O88 C86 C87 120.0(9) . .
C85 C86 C87 119.8(10) . .
O94 C92 C93 117.3(15) . .
O94 C92 C91 128.0(16) . .
C93 C92 C91 112.3(15) . .
O98 C96 C95 121.0(13) . .
O98 C96 C97 118.6(13) . .
C95 C96 C97 120.3(13) . .
O104 C102 C101 121.8(17) . .
O104 C102 C103 117.3(15) . .
C101 C102 C103 120.5(16) . .
O108 C106 C105 122.0(13) . .
O108 C106 C107 116.6(12) . .
C105 C106 C107 121.3(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C22A 2.063(7) .
Pt1 C21A 2.071(6) .
Pt1 C11 2.080(6) .
Pt1 N12A 2.129(6) .
Pt1 N1A 2.168(5) .
Pt1 N41 2.177(4) .
C11 C12 1.484(9) .
C12 C13 1.388(9) .
C12 C17 1.416(10) .
C13 C14 1.383(9) .
C14 C15 1.380(9) .
C15 C16 1.399(9) .
C15 C18 1.466(9) .
C16 C17 1.391(9) .
C18 O19 1.237(8) .
C18 O20 1.264(9) .
N1A C6A 1.328(7) .
N1A C2A 1.339(8) .
C2A C3A 1.375(8) .
C3A C4A 1.373(9) .
C4A C5A 1.383(9) .
C4A C13A 1.540(9) .
C5A C6A 1.383(8) .
C6A C7A 1.525(8) .
C7A N12A 1.349(8) .
C7A C8A 1.371(9) .
C8A C9A 1.388(10) .
C9A C10A 1.396(11) .
C9A C17A 1.554(11) .
C10A C11A 1.345(10) .
C11A N12A 1.340(8) .
C13A C16A 1.527(10) .
C13A C15A 1.547(10) .
C13A C14A 1.563(10) .
C17A C18A 1.41(3) .
C17A C19A 1.412(19) .
C17A C20A 1.556(18) .
C17A C20A 1.59(3) .
C17A C18A 1.61(3) .
C17A C19A 1.721(19) .
Pt2 C21B 2.055(7) .
Pt2 C22B 2.062(6) .
Pt2 C21 2.074(6) .
Pt2 N12B 2.147(5) .
Pt2 N1B 2.148(5) .
Pt2 N51 2.160(5) .
C21 C22 1.488(9) .
C22 C23 1.398(10) .
C22 C27 1.406(10) .
C23 C24 1.370(10) .
C24 C25 1.399(10) .
C25 C26 1.402(9) .
C25 C28 1.481(10) .
C26 C27 1.378(9) .
C28 O29 1.230(8) .
C28 O30 1.292(9) .
N1B C2B 1.321(7) .
N1B C6B 1.359(8) .
C2B C3B 1.381(9) .
C3B C4B 1.394(9) .
C4B C5B 1.401(8) .
C4B C13B 1.538(10) .
C5B C6B 1.375(9) .
C6B C7B 1.493(8) .
C7B N12B 1.317(8) .
C7B C8B 1.389(9) .
C8B C9B 1.405(9) .
C9B C10B 1.353(10) .
C9B C17B 1.537(9) .
C10B C11B 1.385(9) .
C11B N12B 1.355(7) .
C13B C16B 1.517(12) .
C13B C15B 1.531(11) .
C13B C14B 1.576(12) .
C17B C19B 1.526(10) .
C17B C20B 1.531(10) .
C17B C18B 1.532(11) .
Pt3 C22C 2.044(6) .
Pt3 C21C 2.049(6) .
Pt3 C31 2.060(6) .
Pt3 N12C 2.155(5) .
Pt3 N1C 2.159(5) .
Pt3 N61 2.205(5) .
C31 C32 1.515(9) .
C32 C33 1.379(9) .
C32 C37 1.423(9) .
C33 C34 1.383(9) .
C34 C35 1.376(9) .
C35 C36 1.427(9) .
C35 C38 1.481(9) .
C36 C37 1.362(9) .
C38 O39 1.227(8) .
C38 O40 1.314(8) .
N1C C2C 1.317(8) .
N1C C6C 1.349(8) .
C2C C3C 1.365(10) .
C3C C4C 1.377(10) .
C4C C5C 1.400(9) .
C4C C13C 1.544(10) .
C5C C6C 1.377(8) .
C6C C7C 1.483(8) .
C7C N12C 1.356(7) .
C7C C8C 1.402(8) .
C8C C9C 1.374(9) .
C9C C10C 1.373(9) .
C9C C17C 1.513(10) .
C10C C11C 1.353(9) .
C11C N12C 1.350(8) .
C13C C16C 1.469(12) .
C13C C15C 1.508(12) .
C13C C14C 1.543(12) .
C17C C20C 1.52(3) .
C17C C19C 1.52(3) .
C17C C18C 1.48(6) .
C17C C19C 1.522(16) .
C17C C20C 1.564(14) .
C17C C18C 1.609(18) .
N41 C42 1.337(7) .
N41 C46 1.348(7) .
C42 C43 1.360(8) .
C43 C44 1.405(8) .
C44 C45 1.373(8) .
C44 C71 1.481(8) .
C45 C46 1.355(8) .
N51 C52 1.340(7) .
N51 C56 1.350(7) .
C52 C53 1.370(9) .
C53 C54 1.390(8) .
C54 C55 1.386(8) .
C54 C73 1.498(9) .
C55 C56 1.374(9) .
N61 C62 1.325(8) .
N61 C66 1.337(8) .
C62 C63 1.370(8) .
C63 C64 1.377(9) .
C64 C65 1.399(8) .
C64 C75 1.498(8) .
C65 C66 1.373(8) .
C71 N72 1.324(8) .
C71 N76 1.354(7) .
N72 C73 1.340(7) .
C73 N74 1.334(7) .
N74 C75 1.313(8) .
C75 N76 1.344(7) .
P10 F11 1.546(6) .
P10 F13 1.567(5) .
P10 F12 1.573(6) .
P10 F14 1.575(5) .
P10 F16 1.581(6) .
P10 F15 1.594(6) .
P20 F22 1.575(6) 2_575
P20 F22 1.575(6) .
P20 F21 1.586(6) 2_575
P20 F21 1.586(6) .
P20 F23 1.600(5) .
P20 F23 1.600(5) 2_575
P30 F36 1.506(7) .
P30 F34 1.524(6) .
P30 F31 1.546(7) .
P30 F35 1.553(8) .
P30 F32 1.558(6) .
P30 F33 1.564(7) .
P40 F45 1.549(10) .
P40 F46 1.566(8) .
P40 F41 1.577(17) .
P40 F43 1.601(11) .
P40 F42 1.656(13) .
P40 F44 1.669(13) .
C81 C82 1.411(10) .
C82 O84 1.248(9) .
C82 C83 1.473(10) .
C85 C86 1.439(11) .
C86 O88 1.218(9) .
C86 C87 1.461(11) .
C91 C92 1.399(14) .
C92 O94 1.205(12) .
C92 C93 1.391(14) .
C95 C96 1.421(13) .
C96 O98 1.321(12) .
C96 C97 1.467(13) .
C101 C102 1.392(14) .
C102 O104 1.239(13) .
C102 C103 1.419(14) .
C105 C106 1.354(12) .
C106 O108 1.229(11) .
C106 C107 1.464(12) .
