#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/99/4309992.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_4309992
loop_
_publ_author_name
'John W. Sibert'
'Philip B. Forshee'
'Vincent Lynch'
_publ_section_title
;
Wurster's Thiacrown Ethers: Synthesis, Properties, and
Pt(II)-Coordination Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8602
_journal_page_last               8609
_journal_paper_doi               10.1021/ic051125d
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '2[(C18H30N2S3)Pt2+ 2PF61-] - CH3NO2'
_chemical_formula_sum            'C18.5 H31.5 F12 N2.5 O P2 Pt S3'
_chemical_formula_weight         886.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                90.00
_cell_formula_units_Z            16
_cell_length_a                   22.2663(2)
_cell_length_b                   33.2258(2)
_cell_length_c                   15.2499(1)
_cell_measurement_temperature    153(2)
_cell_volume                     11282.11(14)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;
SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0962
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            87346
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    5.410
_exptl_absorpt_correction_T_max  0.536
_exptl_absorpt_correction_T_min  0.345
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
Xprep, SHELXTL/PC, Siemens Analytical
 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             6912
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.136
_refine_diff_density_min         -2.389
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.398
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     792
_refine_ls_number_reflns         13152
_refine_ls_number_restraints     827
_refine_ls_restrained_S_all      1.597
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0440P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                9705
_reflns_number_total             13152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051125dsi20050823_021120_3.cif
_cod_data_source_block           '[Pt(L1)](PF6)2'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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 
;
_cod_original_cell_volume        11282.12(14)
_cod_original_formula_sum        'C18.50 H31.50 F12 N2.50 O P2 Pt S3'
_cod_database_code               4309992
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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 0.722126(12) 0.369419(8) 0.093325(17) 0.01914(9) Uani 1 1 d . . .
S1 S 0.61924(8) 0.36600(5) 0.08387(11) 0.0240(4) Uani 1 1 d . . .
S2 S 0.71850(8) 0.31781(5) 0.18753(12) 0.0251(4) Uani 1 1 d . . .
S3 S 0.82396(8) 0.37156(6) 0.11652(12) 0.0255(4) Uani 1 1 d . . .
N1 N 0.7238(2) 0.42165(16) 0.0130(3) 0.0187(12) Uani 1 1 d . . .
N2 N 0.6482(3) 0.3904(2) -0.3299(4) 0.0415(18) Uani 1 1 d . . .
C1 C 0.6869(3) 0.4544(2) 0.0600(5) 0.0238(16) Uani 1 1 d . . .
H1A H 0.6941 0.4793 0.0298 0.029 Uiso 1 1 d R . .
H1B H 0.7018 0.4574 0.1187 0.029 Uiso 1 1 d R . .
C2 C 0.6201(3) 0.4475(2) 0.0649(5) 0.0259(17) Uani 1 1 d . . .
H2A H 0.6061 0.4405 0.0074 0.031 Uiso 1 1 d R . .
H2B H 0.6011 0.4724 0.0810 0.031 Uiso 1 1 d R . .
C3 C 0.5990(3) 0.4144(2) 0.1278(5) 0.0289(17) Uani 1 1 d . . .
H3A H 0.6178 0.4182 0.1838 0.035 Uiso 1 1 d R . .
H3B H 0.5562 0.4156 0.1355 0.035 Uiso 1 1 d R . .
C4 C 0.6000(3) 0.3319(3) 0.1708(5) 0.034(2) Uani 1 1 d . . .
H4A H 0.5933 0.3056 0.1464 0.040 Uiso 1 1 d R . .
H4B H 0.5630 0.3407 0.1970 0.040 Uiso 1 1 d R . .
C5 C 0.6469(3) 0.3295(2) 0.2396(5) 0.0301(18) Uani 1 1 d . . .
H5A H 0.6495 0.3544 0.2713 0.036 Uiso 1 1 d R . .
H5B H 0.6370 0.3085 0.2802 0.036 Uiso 1 1 d R . .
C6 C 0.7761(3) 0.3348(2) 0.2634(5) 0.0281(17) Uani 1 1 d . . .
H6A H 0.7816 0.3152 0.3088 0.034 Uiso 1 1 d R . .
H6B H 0.7645 0.3598 0.2900 0.034 Uiso 1 1 d R . .
C7 C 0.8327(3) 0.3404(2) 0.2126(5) 0.0311(18) Uani 1 1 d . . .
H7A H 0.8628 0.3520 0.2500 0.037 Uiso 1 1 d R . .
H7B H 0.8468 0.3144 0.1944 0.037 Uiso 1 1 d R . .
C8 C 0.8287(3) 0.4225(2) 0.1590(5) 0.0294(18) Uani 1 1 d . . .
H8A H 0.8675 0.4268 0.1847 0.035 Uiso 1 1 d R . .
H8B H 0.7988 0.4264 0.2034 0.035 Uiso 1 1 d R . .
C9 C 0.8188(3) 0.4524(2) 0.0845(4) 0.0240(16) Uani 1 1 d . . .
H9A H 0.8575 0.4622 0.0666 0.029 Uiso 1 1 d R . .
H9B H 0.7968 0.4749 0.1071 0.029 Uiso 1 1 d R . .
C10 C 0.7863(3) 0.4382(2) 0.0032(5) 0.0220(16) Uani 1 1 d . . .
H10A H 0.7844 0.4601 -0.0377 0.026 Uiso 1 1 d R . .
H10B H 0.8105 0.4175 -0.0232 0.026 Uiso 1 1 d R . .
C11 C 0.7011(3) 0.4140(2) -0.0742(4) 0.0202(15) Uani 1 1 d . . .
C12 C 0.6822(3) 0.4446(2) -0.1288(5) 0.0251(16) Uani 1 1 d . . .
H12 H 0.6828 0.4719 -0.1083 0.030 Uiso 1 1 d R . .
C13 C 0.6630(3) 0.4362(2) -0.2108(5) 0.0287(18) Uani 1 1 d . . .
H13 H 0.6486 0.4579 -0.2468 0.034 Uiso 1 1 d R . .
C14 C 0.6636(3) 0.3972(3) -0.2462(5) 0.0304(18) Uani 1 1 d . . .
C15 C 0.6833(3) 0.3664(2) -0.1906(5) 0.0293(18) Uani 1 1 d . . .
H15 H 0.6831 0.3393 -0.2119 0.035 Uiso 1 1 d R . .
C16 C 0.7013(3) 0.3746(2) -0.1077(5) 0.0249(17) Uani 1 1 d . . .
H16 H 0.7148 0.3529 -0.0709 0.030 Uiso 1 1 d R . .
C17 C 0.6373(4) 0.3481(3) -0.3581(6) 0.059(3) Uani 1 1 d . . .
H17A H 0.6265 0.3477 -0.4204 0.089 Uiso 1 1 d R . .
H17B H 0.6045 0.3366 -0.3235 0.089 Uiso 1 1 d R . .
H17C H 0.6739 0.3322 -0.3491 0.089 Uiso 1 1 d R . .
C18 C 0.6199(4) 0.4204(3) -0.3813(5) 0.059(3) Uani 1 1 d . . .
H18A H 0.6122 0.4098 -0.4403 0.089 Uiso 1 1 d R . .
H18B H 0.6461 0.4440 -0.3853 0.089 Uiso 1 1 d R . .
H18C H 0.5818 0.4281 -0.3539 0.089 Uiso 1 1 d R . .
P1 P 0.67998(9) 0.44749(6) 0.36044(13) 0.0271(5) Uani 1 1 d . . .
F1 F 0.6373(2) 0.47043(13) 0.2925(3) 0.0430(12) Uani 1 1 d . . .
F2 F 0.7213(2) 0.42494(19) 0.4257(3) 0.0667(17) Uani 1 1 d . . .
F3 F 0.70823(19) 0.42236(13) 0.2820(3) 0.0380(11) Uani 1 1 d . . .
F4 F 0.7286(2) 0.48162(16) 0.3466(4) 0.0622(16) Uani 1 1 d . . .
F5 F 0.6501(2) 0.47305(15) 0.4358(3) 0.0507(13) Uani 1 1 d . . .
F6 F 0.62975(19) 0.41385(13) 0.3709(3) 0.0442(12) Uani 1 1 d . . .
P1B P 0.69425(12) 0.2500 0.42632(17) 0.0293(7) Uani 1 2 d SD . .
F1B F 0.69446(19) 0.29776(10) 0.4259(3) 0.0443(12) Uani 1 1 d D . .
F2B F 0.6251(2) 0.2500 0.4074(4) 0.069(2) Uani 1 2 d SD . .
F3B F 0.6828(3) 0.2500 0.5264(3) 0.072(2) Uani 1 2 d SD . .
F4B F 0.7641(2) 0.2500 0.4439(4) 0.054(2) Uani 1 2 d SD . .
F5B F 0.7070(3) 0.2500 0.3258(3) 0.0479(19) Uani 1 2 d SD . .
P1E P 0.49669(19) 0.2500 0.6808(2) 0.0567(11) Uani 1 2 d SDU . .
F1E F 0.4637(4) 0.2813(3) 0.7365(5) 0.175(4) Uani 1 1 d DU . .
F2E F 0.5503(4) 0.2500 0.7475(6) 0.144(4) Uani 1 2 d SDU . .
F3E F 0.5285(4) 0.2825(3) 0.6253(5) 0.200(5) Uani 1 1 d DU . .
F4E F 0.4433(4) 0.2500 0.6153(6) 0.128(4) Uani 1 2 d SDU . .
Pt2 Pt 0.403506(12) 0.361974(8) 0.828301(17) 0.01987(9) Uani 1 1 d . . .
S1' S 0.30212(9) 0.35936(6) 0.85419(13) 0.0322(5) Uani 1 1 d . . .
S2' S 0.41275(10) 0.30763(6) 0.91399(13) 0.0341(5) Uani 1 1 d . . .
S3' S 0.50599(8) 0.36312(6) 0.81478(12) 0.0255(4) Uani 1 1 d . . .
N1' N 0.3969(2) 0.41724(16) 0.7613(3) 0.0183(12) Uani 1 1 d . . .
N2' N 0.4732(3) 0.40863(18) 0.4125(4) 0.0271(14) Uani 1 1 d . . .
C1' C 0.3320(3) 0.4308(2) 0.7528(5) 0.0246(16) Uani 1 1 d . . .
H1'A H 0.3097 0.4102 0.7231 0.029 Uiso 1 1 d R . .
H1'B H 0.3319 0.4542 0.7159 0.029 Uiso 1 1 d R . .
C2' C 0.2993(3) 0.4410(2) 0.8348(5) 0.0319(19) Uani 1 1 d . . .
H2'A H 0.2597 0.4502 0.8201 0.038 Uiso 1 1 d R . .
H2'B H 0.3200 0.4631 0.8619 0.038 Uiso 1 1 d R . .
C3' C 0.2932(4) 0.4080(3) 0.9036(5) 0.038(2) Uani 1 1 d . . .
H3'A H 0.3231 0.4112 0.9484 0.046 Uiso 1 1 d R . .
H3'B H 0.2543 0.4092 0.9307 0.046 Uiso 1 1 d R . .
C4' C 0.2981(4) 0.3253(3) 0.9474(6) 0.053(3) Uani 1 1 d . . .
H4'A H 0.2859 0.2992 0.9272 0.064 Uiso 1 1 d R . .
H4'B H 0.2680 0.3350 0.9871 0.064 Uiso 1 1 d R . .
C5' C 0.3556(3) 0.3212(3) 0.9944(5) 0.043(2) Uani 1 1 d . . .
H5'A H 0.3658 0.3462 1.0223 0.052 Uiso 1 1 d R . .
H5'B H 0.3528 0.3007 1.0386 0.052 Uiso 1 1 d R . .
C6' C 0.4846(3) 0.3193(2) 0.9646(5) 0.0303(18) Uani 1 1 d . . .
H6'A H 0.4971 0.2977 1.0023 0.036 Uiso 1 1 d R . .
H6'B H 0.4811 0.3434 0.9990 0.036 Uiso 1 1 d R . .
C7' C 0.5302(4) 0.3260(2) 0.8937(5) 0.0339(19) Uani 1 1 d . . .
H7'A H 0.5679 0.3343 0.9182 0.041 Uiso 1 1 d R . .
H7'B H 0.5365 0.3008 0.8642 0.041 Uiso 1 1 d R . .
C8' C 0.5228(3) 0.4097(2) 0.8693(5) 0.0305(18) Uani 1 1 d . . .
H8'A H 0.5654 0.4124 0.8774 0.037 Uiso 1 1 d R . .
H8'B H 0.5040 0.4098 0.9259 0.037 Uiso 1 1 d R . .
C9' C 0.4976(3) 0.4446(2) 0.8174(5) 0.0271(17) Uani 1 1 d . . .
H9'A H 0.5114 0.4412 0.7581 0.032 Uiso 1 1 d R . .
H9'B H 0.5148 0.4691 0.8394 0.032 Uiso 1 1 d R . .
C10' C 0.4304(3) 0.4485(2) 0.8145(4) 0.0245(16) Uani 1 1 d . . .
H10C H 0.4158 0.4479 0.8737 0.029 Uiso 1 1 d R . .
H10D H 0.4204 0.4743 0.7901 0.029 Uiso 1 1 d R . .
C11' C 0.4203(3) 0.4144(2) 0.6710(4) 0.0232(16) Uani 1 1 d . . .
C12' C 0.4342(3) 0.4490(2) 0.6256(5) 0.0251(16) Uani 1 1 d . . .
H12' H 0.4291 0.4748 0.6532 0.030 Uiso 1 1 d R . .
C13' C 0.4539(3) 0.4468(2) 0.5414(4) 0.0224(16) Uani 1 1 d . . .
H13' H 0.4648 0.4710 0.5110 0.027 Uiso 1 1 d R . .
C14' C 0.4586(3) 0.4103(2) 0.4987(4) 0.0252(17) Uani 1 1 d . . .
C15' C 0.4445(3) 0.3753(2) 0.5466(5) 0.0275(17) Uani 1 1 d . . .
H15' H 0.4478 0.3494 0.5190 0.033 Uiso 1 1 d R . .
C16' C 0.4257(3) 0.3777(2) 0.6305(5) 0.0237(16) Uani 1 1 d . . .
H16' H 0.4157 0.3537 0.6626 0.028 Uiso 1 1 d R . .
C17' C 0.4953(3) 0.4456(2) 0.3719(5) 0.0333(19) Uani 1 1 d . . .
H17D H 0.5041 0.4406 0.3099 0.050 Uiso 1 1 d R . .
H17E H 0.5319 0.4544 0.4019 0.050 Uiso 1 1 d R . .
H17F H 0.4646 0.4667 0.3767 0.050 Uiso 1 1 d R . .
C18' C 0.4928(4) 0.3706(2) 0.3749(5) 0.035(2) Uani 1 1 d . . .
H18D H 0.5014 0.3743 0.3124 0.052 Uiso 1 1 d R . .
H18E H 0.4610 0.3505 0.3819 0.052 Uiso 1 1 d R . .
H18F H 0.5292 0.3614 0.4050 0.052 Uiso 1 1 d R . .
P1A P 0.41232(9) 0.43919(6) 1.10780(13) 0.0269(5) Uani 1 1 d . . .
F1A F 0.4724(2) 0.46329(15) 1.0868(3) 0.0540(14) Uani 1 1 d . . .
F2A F 0.35318(19) 0.41421(14) 1.1280(3) 0.0425(12) Uani 1 1 d . . .
F3A F 0.4478(2) 0.41132(14) 1.1754(3) 0.0455(12) Uani 1 1 d . . .
F4A F 0.4281(2) 0.40844(13) 1.0323(3) 0.0434(12) Uani 1 1 d . . .
F5A F 0.3770(2) 0.46620(14) 1.0402(3) 0.0479(13) Uani 1 1 d . . .
F6A F 0.3973(2) 0.47046(15) 1.1827(3) 0.0484(13) Uani 1 1 d . . .
P1C P 0.95112(14) 0.2500 0.3167(2) 0.0459(9) Uani 1 2 d SDU . .
F1C F 0.9518(2) 0.29695(12) 0.3173(4) 0.151(4) Uani 1 1 d DU A .
F2C F 1.0084(4) 0.2500 0.3790(7) 0.050(3) Uani 0.64 2 d SPDU A 1
F3C F 0.9950(6) 0.2500 0.2366(7) 0.250(14) Uani 0.64 2 d SPDU A 1
F4C F 0.8969(5) 0.2500 0.2533(8) 0.090(5) Uani 0.64 2 d SPDU A 1
F5C F 0.9104(5) 0.2500 0.3981(6) 0.088(5) Uani 0.64 2 d SPDU A 1
F2CA F 1.0211(3) 0.2500 0.3202(16) 0.124(12) Uani 0.36 2 d SPDU A 2
F3CA F 0.9529(11) 0.2500 0.2149(5) 0.201(19) Uani 0.36 2 d SPDU A 2
F4CA F 0.8808(3) 0.2500 0.3139(16) 0.096(9) Uani 0.36 2 d SPDU A 2
F5CA F 0.9484(10) 0.2500 0.4187(5) 0.074(8) Uani 0.36 2 d SPDU A 2
P1D P 0.66112(16) 0.2500 0.9712(2) 0.0465(9) Uani 1 2 d SDU . .
F1D F 0.6484(4) 0.29474(19) 0.9906(6) 0.153(3) Uani 1 1 d DU . .
F2D F 0.5909(3) 0.2500 0.9593(8) 0.121(4) Uani 1 2 d SDU . .
F3D F 0.6538(6) 0.2500 1.0736(5) 0.141(5) Uani 1 2 d SDU . .
F4D F 0.7280(4) 0.2500 0.9943(10) 0.165(5) Uani 1 2 d SDU . .
F5D F 0.6715(7) 0.2500 0.8745(5) 0.171(5) Uani 1 2 d SDU . .
O1A O 0.8999(4) 0.2832(2) 0.0584(5) 0.091(3) Uani 1 1 d U . .
N1A N 0.9242(6) 0.2500 0.0587(8) 0.068(3) Uani 1 2 d SU . .
C1A C 0.9922(7) 0.2500 0.0626(10) 0.076(5) Uani 1 2 d SU . .
H1A1 H 1.0083 0.2407 0.0064 0.114 Uiso 0.50 1 d PR . .
H1A2 H 1.0056 0.2320 0.1096 0.114 Uiso 0.50 1 d PR . .
H1A3 H 1.0065 0.2774 0.0743 0.114 Uiso 0.50 1 d PR . .
N1B N 0.3140(8) 0.2500 0.7280(14) 0.109(6) Uani 1 2 d SU . .
O1B O 0.3142(10) 0.2114(7) 0.7188(16) 0.131(7) Uani 0.50 1 d PU . .
O2B O 0.3102(8) 0.2665(6) 0.8018(14) 0.119(7) Uani 0.50 1 d PU . .
C1B C 0.3187(14) 0.2703(10) 0.638(2) 0.151(14) Uani 0.50 1 d PU . .
H1BA H 0.3192 0.2990 0.6452 0.226 Uiso 0.50 1 d PR . .
H1BB H 0.3547 0.2619 0.6087 0.226 Uiso 0.50 1 d PR . .
H1BC H 0.2844 0.2626 0.6038 0.226 Uiso 0.50 1 d PR . .
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'
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'
S S 0.1246 0.1234 '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'
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
N1 Pt1 S2 175.15(15) . . ?
N1 Pt1 S3 92.66(15) . . ?
S2 Pt1 S3 87.74(7) . . ?
N1 Pt1 S1 91.23(15) . . ?
S2 Pt1 S1 88.07(6) . . ?
S3 Pt1 S1 174.64(7) . . ?
C4 S1 C3 103.2(4) . . ?
C4 S1 Pt1 102.9(2) . . ?
C3 S1 Pt1 100.5(2) . . ?
C6 S2 C5 105.9(3) . . ?
C6 S2 Pt1 98.3(2) . . ?
C5 S2 Pt1 98.5(2) . . ?
C7 S3 C8 103.8(3) . . ?
C7 S3 Pt1 102.4(2) . . ?
C8 S3 Pt1 98.2(2) . . ?
C11 N1 C10 107.3(5) . . ?
C11 N1 C1 111.5(5) . . ?
C10 N1 C1 106.4(5) . . ?
C11 N1 Pt1 112.3(4) . . ?
C10 N1 Pt1 111.8(4) . . ?
C1 N1 Pt1 107.4(4) . . ?
C14 N2 C18 121.5(8) . . ?
C14 N2 C17 118.4(7) . . ?
C18 N2 C17 115.6(7) . . ?
C2 C1 N1 116.3(6) . . ?
C2 C1 H1A 108.6 . . ?
N1 C1 H1A 107.3 . . ?
C2 C1 H1B 108.1 . . ?
N1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.4 . . ?
C1 C2 C3 116.2(6) . . ?
C1 C2 H2A 108.1 . . ?
C3 C2 H2A 107.3 . . ?
C1 C2 H2B 108.4 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.4 . . ?
C2 C3 S1 109.4(5) . . ?
C2 C3 H3A 109.1 . . ?
S1 C3 H3A 109.9 . . ?
C2 C3 H3B 110.5 . . ?
S1 C3 H3B 109.4 . . ?
H3A C3 H3B 108.5 . . ?
C5 C4 S1 112.8(5) . . ?
C5 C4 H4A 109.6 . . ?
S1 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
S1 C4 H4B 108.6 . . ?
H4A C4 H4B 107.7 . . ?
C4 C5 S2 108.6(5) . . ?
C4 C5 H5A 110.8 . . ?
S2 C5 H5A 110.4 . . ?
C4 C5 H5B 109.5 . . ?
S2 C5 H5B 109.0 . . ?
H5A C5 H5B 108.5 . . ?
C7 C6 S2 107.7(5) . . ?
C7 C6 H6A 110.7 . . ?
S2 C6 H6A 109.7 . . ?
C7 C6 H6B 109.8 . . ?
S2 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
C6 C7 S3 113.7(5) . . ?
C6 C7 H7A 109.3 . . ?
S3 C7 H7A 109.2 . . ?
C6 C7 H7B 108.3 . . ?
S3 C7 H7B 108.5 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 S3 109.5(5) . . ?
C9 C8 H8A 109.8 . . ?
S3 C8 H8A 109.8 . . ?
C9 C8 H8B 109.6 . . ?
S3 C8 H8B 109.9 . . ?
H8A C8 H8B 108.4 . . ?
C10 C9 C8 118.5(6) . . ?
C10 C9 H9A 107.6 . . ?
C8 C9 H9A 107.7 . . ?
C10 C9 H9B 107.1 . . ?
C8 C9 H9B 108.4 . . ?
H9A C9 H9B 107.1 . . ?
N1 C10 C9 118.4(6) . . ?
N1 C10 H10A 107.5 . . ?
C9 C10 H10A 108.5 . . ?
N1 C10 H10B 107.4 . . ?
C9 C10 H10B 107.3 . . ?
H10A C10 H10B 107.2 . . ?
C12 C11 C16 117.9(6) . . ?
C12 C11 N1 122.1(6) . . ?
C16 C11 N1 119.9(6) . . ?
C13 C12 C11 120.3(7) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 122.8(7) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.4 . . ?
N2 C14 C15 122.4(8) . . ?
N2 C14 C13 121.2(7) . . ?
C15 C14 C13 116.4(7) . . ?
C16 C15 C14 120.9(7) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 118.7 . . ?
C15 C16 C11 121.6(7) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.1 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F2 P1 F5 92.5(3) . . ?
F2 P1 F4 91.5(3) . . ?
F5 P1 F4 90.0(3) . . ?
F2 P1 F3 89.7(3) . . ?
F5 P1 F3 177.8(3) . . ?
F4 P1 F3 90.3(3) . . ?
F2 P1 F6 90.8(3) . . ?
F5 P1 F6 90.5(3) . . ?
F4 P1 F6 177.7(3) . . ?
F3 P1 F6 89.1(2) . . ?
F2 P1 F1 179.5(3) . . ?
F5 P1 F1 88.0(3) . . ?
F4 P1 F1 88.8(3) . . ?
F3 P1 F1 89.9(2) . . ?
F6 P1 F1 88.9(3) . . ?
F3B P1B F5B 179.0(4) . . ?
F3B P1B F2B 91.1(3) . . ?
F5B P1B F2B 89.9(3) . . ?
F3B P1B F4B 89.8(3) . . ?
F5B P1B F4B 89.3(3) . . ?
F2B P1B F4B 179.1(4) . . ?
F3B P1B F1B 90.26(17) . 8_565 ?
F5B P1B F1B 89.74(17) . 8_565 ?
F2B P1B F1B 90.12(18) . 8_565 ?
F4B P1B F1B 89.88(18) . 8_565 ?
F3B P1B F1B 90.26(17) . . ?
F5B P1B F1B 89.74(17) . . ?
F2B P1B F1B 90.12(18) . . ?
F4B P1B F1B 89.88(18) . . ?
F1B P1B F1B 179.4(4) 8_565 . ?
F1E P1E F1E 85.6(8) . 8_565 ?
F1E P1E F3E 178.3(7) . 8_565 ?
F1E P1E F3E 92.8(4) 8_565 8_565 ?
F1E P1E F3E 92.8(4) . . ?
F1E P1E F3E 178.3(7) 8_565 . ?
F3E P1E F3E 88.8(8) 8_565 . ?
F1E P1E F4E 89.4(4) . . ?
F1E P1E F4E 89.4(4) 8_565 . ?
F3E P1E F4E 89.9(3) 8_565 . ?
F3E P1E F4E 89.9(3) . . ?
F1E P1E F2E 90.2(3) . . ?
F1E P1E F2E 90.2(3) 8_565 . ?
F3E P1E F2E 90.4(4) 8_565 . ?
F3E P1E F2E 90.4(4) . . ?
F4E P1E F2E 179.5(5) . . ?
N1' Pt2 S2' 173.11(16) . . ?
N1' Pt2 S3' 90.65(15) . . ?
S2' Pt2 S3' 88.53(7) . . ?
N1' Pt2 S1' 92.75(15) . . ?
S2' Pt2 S1' 87.68(8) . . ?
S3' Pt2 S1' 175.09(7) . . ?
C3' S1' C4' 103.0(4) . . ?
C3' S1' Pt2 98.5(3) . . ?
C4' S1' Pt2 101.9(3) . . ?
C6' S2' C5' 106.0(4) . . ?
C6' S2' Pt2 99.0(2) . . ?
C5' S2' Pt2 97.4(3) . . ?
C8' S3' C7' 102.6(4) . . ?
C8' S3' Pt2 100.4(2) . . ?
C7' S3' Pt2 103.0(3) . . ?
C11' N1' C10' 111.7(5) . . ?
C11' N1' C1' 106.0(5) . . ?
C10' N1' C1' 108.0(5) . . ?
C11' N1' Pt2 111.9(4) . . ?
C10' N1' Pt2 107.7(4) . . ?
C1' N1' Pt2 111.5(4) . . ?
C14' N2' C18' 119.4(6) . . ?
C14' N2' C17' 117.2(6) . . ?
C18' N2' C17' 117.5(6) . . ?
C2' C1' N1' 117.5(6) . . ?
C2' C1' H1'A 107.8 . . ?
N1' C1' H1'A 108.6 . . ?
C2' C1' H1'B 108.0 . . ?
N1' C1' H1'B 107.0 . . ?
H1'A C1' H1'B 107.5 . . ?
C1' C2' C3' 117.4(7) . . ?
C1' C2' H2'A 109.0 . . ?
C3' C2' H2'A 107.9 . . ?
C1' C2' H2'B 107.5 . . ?
C3' C2' H2'B 107.3 . . ?
H2'A C2' H2'B 107.3 . . ?
C2' C3' S1' 110.4(5) . . ?
C2' C3' H3'A 110.3 . . ?
S1' C3' H3'A 108.9 . . ?
C2' C3' H3'B 110.2 . . ?
S1' C3' H3'B 108.7 . . ?
H3'A C3' H3'B 108.3 . . ?
C5' C4' S1' 113.3(6) . . ?
C5' C4' H4'A 108.7 . . ?
S1' C4' H4'A 108.9 . . ?
C5' C4' H4'B 109.3 . . ?
S1' C4' H4'B 108.6 . . ?
H4'A C4' H4'B 107.9 . . ?
C4' C5' S2' 107.5(6) . . ?
C4' C5' H5'A 110.0 . . ?
S2' C5' H5'A 110.3 . . ?
C4' C5' H5'B 110.6 . . ?
S2' C5' H5'B 109.8 . . ?
H5'A C5' H5'B 108.6 . . ?
C7' C6' S2' 108.7(5) . . ?
C7' C6' H6'A 110.3 . . ?
S2' C6' H6'A 110.4 . . ?
C7' C6' H6'B 109.1 . . ?
S2' C6' H6'B 109.7 . . ?
H6'A C6' H6'B 108.6 . . ?
C6' C7' S3' 112.3(5) . . ?
C6' C7' H7'A 110.6 . . ?
S3' C7' H7'A 108.8 . . ?
C6' C7' H7'B 108.0 . . ?
S3' C7' H7'B 109.1 . . ?
H7'A C7' H7'B 107.9 . . ?
C9' C8' S3' 109.9(5) . . ?
C9' C8' H8'A 111.4 . . ?
S3' C8' H8'A 110.1 . . ?
C9' C8' H8'B 107.9 . . ?
S3' C8' H8'B 109.1 . . ?
H8'A C8' H8'B 108.3 . . ?
C10' C9' C8' 116.9(6) . . ?
C10' C9' H9'A 107.5 . . ?
C8' C9' H9'A 106.5 . . ?
C10' C9' H9'B 109.5 . . ?
C8' C9' H9'B 108.6 . . ?
H9'A C9' H9'B 107.5 . . ?
C9' C10' N1' 116.5(6) . . ?
C9' C10' H10C 108.0 . . ?
N1' C10' H10C 108.8 . . ?
C9' C10' H10D 108.7 . . ?
N1' C10' H10D 106.9 . . ?
H10C C10' H10D 107.7 . . ?
C16' C11' C12' 119.8(6) . . ?
C16' C11' N1' 120.4(6) . . ?
C12' C11' N1' 119.7(6) . . ?
C13' C12' C11' 120.1(7) . . ?
C13' C12' H12' 120.1 . . ?
C11' C12' H12' 119.8 . . ?
C12' C13' C14' 121.3(6) . . ?
C12' C13' H13' 119.5 . . ?
C14' C13' H13' 119.2 . . ?
N2' C14' C13' 120.9(6) . . ?
N2' C14' C15' 121.5(7) . . ?
C13' C14' C15' 117.6(6) . . ?
C16' C15' C14' 120.9(7) . . ?
C16' C15' H15' 119.4 . . ?
C14' C15' H15' 119.7 . . ?
C15' C16' C11' 120.3(7) . . ?
C15' C16' H16' 120.5 . . ?
C11' C16' H16' 119.2 . . ?
N2' C17' H17D 109.5 . . ?
N2' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
N2' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
N2' C18' H18D 109.5 . . ?
N2' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
N2' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
F5A P1A F4A 90.2(3) . . ?
F5A P1A F6A 89.6(3) . . ?
F4A P1A F6A 179.1(3) . . ?
F5A P1A F2A 90.6(3) . . ?
F4A P1A F2A 89.3(3) . . ?
F6A P1A F2A 91.6(3) . . ?
F5A P1A F1A 90.1(3) . . ?
F4A P1A F1A 89.5(3) . . ?
F6A P1A F1A 89.6(3) . . ?
F2A P1A F1A 178.6(3) . . ?
F5A P1A F3A 179.2(3) . . ?
F4A P1A F3A 89.1(3) . . ?
F6A P1A F3A 91.1(3) . . ?
F2A P1A F3A 88.9(3) . . ?
F1A P1A F3A 90.3(3) . . ?
F5C P1C F4C 92.5(4) . . ?
F3CA P1C F5CA 179.3(6) . . ?
F3CA P1C F2CA 90.5(5) . . ?
F5CA P1C F2CA 90.3(4) . . ?
F5C P1C F1C 90.1(2) . 8_565 ?
F4C P1C F1C 90.6(2) . 8_565 ?
F3CA P1C F1C 90.3(2) . 8_565 ?
F5CA P1C F1C 89.7(2) . 8_565 ?
F2CA P1C F1C 89.4(2) . 8_565 ?
F5C P1C F1C 90.1(2) . . ?
F4C P1C F1C 90.6(2) . . ?
F3CA P1C F1C 90.3(2) . . ?
F5CA P1C F1C 89.7(2) . . ?
F2CA P1C F1C 89.4(2) . . ?
F1C P1C F1C 178.7(4) 8_565 . ?
F5C P1C F3C 177.5(5) . . ?
F4C P1C F3C 90.0(4) . . ?
F1C P1C F3C 89.9(2) 8_565 . ?
F1C P1C F3C 89.9(2) . . ?
F3CA P1C F4CA 89.9(4) . . ?
F5CA P1C F4CA 89.3(4) . . ?
F2CA P1C F4CA 179.6(5) . . ?
F1C P1C F4CA 90.6(2) 8_565 . ?
F1C P1C F4CA 90.6(2) . . ?
F5C P1C F2C 89.5(4) . . ?
F4C P1C F2C 178.1(5) . . ?
F1C P1C F2C 89.3(2) 8_565 . ?
F1C P1C F2C 89.3(2) . . ?
F3C P1C F2C 88.1(4) . . ?
F5D P1D F4D 94.4(8) . . ?
F5D P1D F1D 102.6(4) . 8_565 ?
F4D P1D F1D 97.7(4) . 8_565 ?
F5D P1D F1D 102.6(4) . . ?
F4D P1D F1D 97.7(4) . . ?
F1D P1D F1D 149.2(8) 8_565 . ?
F5D P1D F3D 177.1(8) . . ?
F4D P1D F3D 82.7(7) . . ?
F1D P1D F3D 77.9(4) 8_565 . ?
F1D P1D F3D 77.9(4) . . ?
F5D P1D F2D 92.3(7) . . ?
F4D P1D F2D 173.3(8) . . ?
F1D P1D F2D 80.8(4) 8_565 . ?
F1D P1D F2D 80.8(4) . . ?
F3D P1D F2D 90.6(7) . . ?
O1A N1A O1A 127.8(15) 8_565 . ?
O1A N1A C1A 116.1(7) 8_565 . ?
O1A N1A C1A 116.1(7) . . ?
N1A C1A H1A1 109.5 . . ?
N1A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
N1A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
O2B N1B O1B 122(2) . . ?
O2B N1B C1B 180(2) . 8_565 ?
O1B N1B C1B 110(2) 8_565 8_565 ?
O2B N1B C1B 128.0(14) . . ?
O1B N1B C1B 110(2) . . ?
C1B O1B O2B 124(2) 8_565 8_565 ?
N1B C1B H1BA 109.7 . . ?
O1B C1B H1BB 127.4 8_565 . ?
N1B C1B H1BB 110.4 . . ?
H1BA C1B H1BB 109.5 . . ?
O1B C1B H1BC 123.1 8_565 . ?
N1B C1B H1BC 108.4 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
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 N1 2.125(5) . ?
Pt1 S2 2.2385(18) . ?
Pt1 S3 2.2961(18) . ?
Pt1 S1 2.2983(18) . ?
S1 C4 1.796(7) . ?
S1 C3 1.798(8) . ?
S2 C6 1.818(7) . ?
S2 C5 1.824(7) . ?
S3 C7 1.804(7) . ?
S3 C8 1.814(7) . ?
N1 C11 1.444(8) . ?
N1 C10 1.505(8) . ?
N1 C1 1.539(8) . ?
N2 C14 1.341(9) . ?
N2 C18 1.416(11) . ?
N2 C17 1.490(12) . ?
C1 C2 1.508(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9602 . ?
C2 C3 1.533(10) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9601 . ?
C3 H3A 0.9599 . ?
C3 H3B 0.9598 . ?
C4 C5 1.482(9) . ?
C4 H4A 0.9599 . ?
C4 H4B 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9599 . ?
C6 C7 1.492(9) . ?
C6 H6A 0.9599 . ?
C6 H6B 0.9605 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C8 C9 1.525(9) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9598 . ?
C9 C10 1.511(9) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9599 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9602 . ?
C11 C12 1.380(9) . ?
C11 C16 1.405(9) . ?
C12 C13 1.351(10) . ?
C12 H12 0.9596 . ?
C13 C14 1.406(11) . ?
C13 H13 0.9600 . ?
C14 C15 1.398(10) . ?
C15 C16 1.354(10) . ?
C15 H15 0.9600 . ?
C16 H16 0.9599 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
P1 F2 1.548(5) . ?
P1 F5 1.576(5) . ?
P1 F4 1.583(5) . ?
P1 F3 1.588(5) . ?
P1 F6 1.589(5) . ?
P1 F1 1.600(5) . ?
P1B F3B 1.547(5) . ?
P1B F5B 1.558(5) . ?
P1B F2B 1.566(5) . ?
P1B F4B 1.578(5) . ?
P1B F1B 1.587(3) 8_565 ?
P1B F1B 1.587(3) . ?
P1E F1E 1.531(6) . ?
P1E F1E 1.531(6) 8_565 ?
P1E F3E 1.543(6) 8_565 ?
P1E F3E 1.543(6) . ?
P1E F4E 1.552(6) . ?
P1E F2E 1.570(6) . ?
Pt2 N1' 2.107(5) . ?
Pt2 S2' 2.2384(19) . ?
Pt2 S3' 2.2915(18) . ?
Pt2 S1' 2.2934(19) . ?
S1' C3' 1.793(9) . ?
S1' C4' 1.819(8) . ?
S2' C6' 1.819(7) . ?
S2' C5' 1.825(8) . ?
S3' C8' 1.797(7) . ?
S3' C7' 1.806(7) . ?
N1' C11' 1.476(8) . ?
N1' C10' 1.516(8) . ?
N1' C1' 1.520(8) . ?
N2' C14' 1.355(8) . ?
N2' C18' 1.454(9) . ?
N2' C17' 1.461(9) . ?
C1' C2' 1.485(9) . ?
C1' H1'A 0.9601 . ?
C1' H1'B 0.9599 . ?
C2' C3' 1.525(11) . ?
C2' H2'A 0.9601 . ?
C2' H2'B 0.9598 . ?
C3' H3'A 0.9599 . ?
C3' H3'B 0.9601 . ?
C4' C5' 1.472(11) . ?
C4' H4'A 0.9596 . ?
C4' H4'B 0.9601 . ?
C5' H5'A 0.9598 . ?
C5' H5'B 0.9601 . ?
C6' C7' 1.499(10) . ?
C6' H6'A 0.9600 . ?
C6' H6'B 0.9601 . ?
C7' H7'A 0.9603 . ?
C7' H7'B 0.9599 . ?
C8' C9' 1.511(10) . ?
C8' H8'A 0.9601 . ?
C8' H8'B 0.9601 . ?
C9' C10' 1.502(10) . ?
C9' H9'A 0.9600 . ?
C9' H9'B 0.9598 . ?
C10' H10C 0.9600 . ?
C10' H10D 0.9601 . ?
C11' C16' 1.373(9) . ?
C11' C12' 1.377(9) . ?
C12' C13' 1.359(9) . ?
C12' H12' 0.9593 . ?
C13' C14' 1.379(9) . ?
C13' H13' 0.9600 . ?
C14' C15' 1.409(10) . ?
C15' C16' 1.348(10) . ?
C15' H15' 0.9600 . ?
C16' H16' 0.9599 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
P1A F5A 1.577(5) . ?
P1A F4A 1.579(5) . ?
P1A F6A 1.580(5) . ?
P1A F2A 1.587(5) . ?
P1A F1A 1.591(5) . ?
P1A F3A 1.594(5) . ?
P1C F5C 1.538(6) . ?
P1C F4C 1.547(6) . ?
P1C F3CA 1.553(7) . ?
P1C F5CA 1.557(7) . ?
P1C F2CA 1.559(7) . ?
P1C F1C 1.560(4) 8_565 ?
P1C F1C 1.560(4) . ?
P1C F3C 1.563(7) . ?
P1C F4CA 1.567(7) . ?
P1C F2C 1.590(6) . ?
P1D F5D 1.492(7) . ?
P1D F4D 1.530(7) . ?
P1D F1D 1.542(6) 8_565 ?
P1D F1D 1.542(6) . ?
P1D F3D 1.571(7) . ?
P1D F2D 1.574(7) . ?
O1A N1A 1.230(9) . ?
N1A O1A 1.230(9) 8_565 ?
N1A C1A 1.514(18) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
N1B O2B 1.25(2) 8_565 ?
N1B O2B 1.25(2) . ?
N1B O1B 1.29(2) . ?
N1B O1B 1.29(2) 8_565 ?
N1B C1B 1.53(3) 8_565 ?
N1B C1B 1.53(3) . ?
O1B C1B 1.38(3) 8_565 ?
O1B O2B 1.47(3) 8_565 ?
O2B O2B 1.10(4) 8_565 ?
O2B O1B 1.47(3) 8_565 ?
C1B C1B 1.35(6) 8_565 ?
C1B O1B 1.38(3) 8_565 ?
C1B H1BA 0.9598 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Pt1 S1 C4 -164.8(3) . . . . ?
S2 Pt1 S1 C4 10.4(3) . . . . ?
S3 Pt1 S1 C4 -28.3(8) . . . . ?
N1 Pt1 S1 C3 -58.4(3) . . . . ?
S2 Pt1 S1 C3 116.8(3) . . . . ?
S3 Pt1 S1 C3 78.1(8) . . . . ?
N1 Pt1 S2 C6 -58.7(18) . . . . ?
S3 Pt1 S2 C6 36.1(2) . . . . ?
S1 Pt1 S2 C6 -140.6(2) . . . . ?
N1 Pt1 S2 C5 48.8(18) . . . . ?
S3 Pt1 S2 C5 143.6(3) . . . . ?
S1 Pt1 S2 C5 -33.0(2) . . . . ?
N1 Pt1 S3 C7 161.4(3) . . . . ?
S2 Pt1 S3 C7 -13.7(3) . . . . ?
S1 Pt1 S3 C7 25.0(8) . . . . ?
N1 Pt1 S3 C8 55.3(3) . . . . ?
S2 Pt1 S3 C8 -119.9(2) . . . . ?
S1 Pt1 S3 C8 -81.2(8) . . . . ?
S2 Pt1 N1 C11 -144.5(16) . . . . ?
S3 Pt1 N1 C11 120.9(4) . . . . ?
S1 Pt1 N1 C11 -62.8(4) . . . . ?
S2 Pt1 N1 C10 94.9(18) . . . . ?
S3 Pt1 N1 C10 0.3(4) . . . . ?
S1 Pt1 N1 C10 176.6(4) . . . . ?
S2 Pt1 N1 C1 -21(2) . . . . ?
S3 Pt1 N1 C1 -116.1(4) . . . . ?
S1 Pt1 N1 C1 60.2(4) . . . . ?
C11 N1 C1 C2 54.2(8) . . . . ?
C10 N1 C1 C2 170.8(6) . . . . ?
Pt1 N1 C1 C2 -69.3(6) . . . . ?
N1 C1 C2 C3 72.0(8) . . . . ?
C1 C2 C3 S1 -70.8(7) . . . . ?
C4 S1 C3 C2 173.1(5) . . . . ?
Pt1 S1 C3 C2 67.0(5) . . . . ?
C3 S1 C4 C5 -81.8(6) . . . . ?
Pt1 S1 C4 C5 22.5(6) . . . . ?
S1 C4 C5 S2 -53.5(7) . . . . ?
C6 S2 C5 C4 157.8(5) . . . . ?
Pt1 S2 C5 C4 56.6(5) . . . . ?
C5 S2 C6 C7 -159.0(5) . . . . ?
Pt1 S2 C6 C7 -57.7(5) . . . . ?
S2 C6 C7 S3 51.9(7) . . . . ?
C8 S3 C7 C6 82.5(6) . . . . ?
Pt1 S3 C7 C6 -19.2(6) . . . . ?
C7 S3 C8 C9 -177.2(5) . . . . ?
Pt1 S3 C8 C9 -72.2(5) . . . . ?
S3 C8 C9 C10 21.6(8) . . . . ?
C11 N1 C10 C9 174.7(6) . . . . ?
C1 N1 C10 C9 55.3(7) . . . . ?
Pt1 N1 C10 C9 -61.7(7) . . . . ?
C8 C9 C10 N1 58.4(9) . . . . ?
C10 N1 C11 C12 -75.3(8) . . . . ?
C1 N1 C11 C12 40.8(8) . . . . ?
Pt1 N1 C11 C12 161.4(5) . . . . ?
C10 N1 C11 C16 100.6(7) . . . . ?
C1 N1 C11 C16 -143.3(6) . . . . ?
Pt1 N1 C11 C16 -22.6(8) . . . . ?
C16 C11 C12 C13 1.9(10) . . . . ?
N1 C11 C12 C13 178.0(6) . . . . ?
C11 C12 C13 C14 -2.9(11) . . . . ?
C18 N2 C14 C15 170.3(8) . . . . ?
C17 N2 C14 C15 15.3(11) . . . . ?
C18 N2 C14 C13 -12.4(11) . . . . ?
C17 N2 C14 C13 -167.4(7) . . . . ?
C12 C13 C14 N2 -175.2(7) . . . . ?
C12 C13 C14 C15 2.2(11) . . . . ?
N2 C14 C15 C16 176.7(7) . . . . ?
C13 C14 C15 C16 -0.7(11) . . . . ?
C14 C15 C16 C11 0.0(11) . . . . ?
C12 C11 C16 C15 -0.5(11) . . . . ?
N1 C11 C16 C15 -176.6(6) . . . . ?
N1' Pt2 S1' C3' -52.9(3) . . . . ?
S2' Pt2 S1' C3' 120.2(3) . . . . ?
S3' Pt2 S1' C3' 80.8(9) . . . . ?
N1' Pt2 S1' C4' -158.3(4) . . . . ?
S2' Pt2 S1' C4' 14.9(4) . . . . ?
S3' Pt2 S1' C4' -24.5(10) . . . . ?
N1' Pt2 S2' C6' -51.2(13) . . . . ?
S3' Pt2 S2' C6' 32.0(3) . . . . ?
S1' Pt2 S2' C6' -144.9(3) . . . . ?
N1' Pt2 S2' C5' 56.4(13) . . . . ?
S3' Pt2 S2' C5' 139.6(3) . . . . ?
S1' Pt2 S2' C5' -37.3(3) . . . . ?
N1' Pt2 S3' C8' 58.5(3) . . . . ?
S2' Pt2 S3' C8' -114.7(3) . . . . ?
S1' Pt2 S3' C8' -75.3(9) . . . . ?
N1' Pt2 S3' C7' 164.2(3) . . . . ?
S2' Pt2 S3' C7' -9.0(3) . . . . ?
S1' Pt2 S3' C7' 30.4(9) . . . . ?
S2' Pt2 N1' C11' 144.8(11) . . . . ?
S3' Pt2 N1' C11' 61.8(4) . . . . ?
S1' Pt2 N1' C11' -121.8(4) . . . . ?
S2' Pt2 N1' C10' 21.7(15) . . . . ?
S3' Pt2 N1' C10' -61.3(4) . . . . ?
S1' Pt2 N1' C10' 115.1(4) . . . . ?
S2' Pt2 N1' C1' -96.6(13) . . . . ?
S3' Pt2 N1' C1' -179.7(4) . . . . ?
S1' Pt2 N1' C1' -3.2(4) . . . . ?
C11' N1' C1' C2' -172.8(6) . . . . ?
C10' N1' C1' C2' -52.9(8) . . . . ?
Pt2 N1' C1' C2' 65.2(7) . . . . ?
N1' C1' C2' C3' -59.5(9) . . . . ?
C1' C2' C3' S1' -21.7(8) . . . . ?
C4' S1' C3' C2' 176.5(5) . . . . ?
Pt2 S1' C3' C2' 72.1(5) . . . . ?
C3' S1' C4' C5' -82.6(8) . . . . ?
Pt2 S1' C4' C5' 19.1(8) . . . . ?
S1' C4' C5' S2' -53.2(9) . . . . ?
C6' S2' C5' C4' 161.3(6) . . . . ?
Pt2 S2' C5' C4' 59.7(6) . . . . ?
C5' S2' C6' C7' -156.0(5) . . . . ?
Pt2 S2' C6' C7' -55.6(5) . . . . ?
S2' C6' C7' S3' 53.5(7) . . . . ?
C8' S3' C7' C6' 80.5(6) . . . . ?
Pt2 S3' C7' C6' -23.5(6) . . . . ?
C7' S3' C8' C9' -172.3(5) . . . . ?
Pt2 S3' C8' C9' -66.3(5) . . . . ?
S3' C8' C9' C10' 69.0(7) . . . . ?
C8' C9' C10' N1' -70.7(8) . . . . ?
C11' N1' C10' C9' -53.4(8) . . . . ?
C1' N1' C10' C9' -169.7(6) . . . . ?
Pt2 N1' C10' C9' 69.8(6) . . . . ?
C10' N1' C11' C16' 140.7(7) . . . . ?
C1' N1' C11' C16' -101.8(7) . . . . ?
Pt2 N1' C11' C16' 19.9(8) . . . . ?
C10' N1' C11' C12' -42.3(8) . . . . ?
C1' N1' C11' C12' 75.2(8) . . . . ?
Pt2 N1' C11' C12' -163.1(5) . . . . ?
C16' C11' C12' C13' -0.9(11) . . . . ?
N1' C11' C12' C13' -177.9(6) . . . . ?
C11' C12' C13' C14' 2.2(11) . . . . ?
C18' N2' C14' C13' 164.3(7) . . . . ?
C17' N2' C14' C13' 12.1(10) . . . . ?
C18' N2' C14' C15' -19.4(10) . . . . ?
C17' N2' C14' C15' -171.6(7) . . . . ?
C12' C13' C14' N2' 174.1(7) . . . . ?
C12' C13' C14' C15' -2.4(10) . . . . ?
N2' C14' C15' C16' -175.0(7) . . . . ?
C13' C14' C15' C16' 1.5(10) . . . . ?
C14' C15' C16' C11' -0.3(11) . . . . ?
C12' C11' C16' C15' 0.0(11) . . . . ?
N1' C11' C16' C15' 176.9(6) . . . . ?
