#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:16:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179102 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/64/4306474.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_4306474
loop_
_publ_author_name
'Magdalena Capó'
'Jordi Benet-Buchholz'
'Pablo Ballester'
_publ_section_title
;
Anion-π-π Interactions in a Dinuclear M2L2 Metallocycle
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10190
_journal_page_last               10192
_journal_paper_doi               10.1021/ic801282r
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C104 H110 F12 N10 O22 P4 Pt2 S4'
_chemical_formula_weight         2722.32
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 125.8410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.1910(5)
_cell_length_b                   24.6213(8)
_cell_length_c                   21.1419(7)
_cell_measurement_reflns_used    9681
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.00
_cell_measurement_theta_min      2.77
_cell_volume                     5988.2(4)
_computing_cell_refinement       'Bruker-Nonius Apex v1.0-22 2002'
_computing_data_collection       'Bruker-Nonius Apex v1.0-22 2002'
_computing_data_reduction        'SAINT+ Version 7.06A Bruker-Nonius, 2004'
_computing_molecular_graphics    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_publication_material  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_refinement  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_solution    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            119954
_diffrn_reflns_theta_full        39.54
_diffrn_reflns_theta_max         39.54
_diffrn_reflns_theta_min         2.75
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           90
_diffrn_source_power             50
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    2.544
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8138
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2.1 2003 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         5.069
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         32290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0469P)²+10.6533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                23941
_reflns_number_total             32290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801282r_si_001.cif
_cod_data_source_block           mc001p21c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5988.2(3)
_cod_database_code               4306474
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.888611(8) -0.082914(3) 0.255038(4) 0.01794(2) Uani 1 1 d . . .
P1 P 0.80880(5) -0.05046(2) 0.31361(3) 0.01842(10) Uani 1 1 d . . .
O1 O 0.61746(18) 0.16051(8) 0.04221(12) 0.0273(4) Uani 1 1 d . . .
N1 N 0.83150(19) -0.01568(7) 0.18045(11) 0.0197(3) Uani 1 1 d . . .
C1 C 0.9080(3) 0.02554(10) 0.20817(15) 0.0286(5) Uani 1 1 d . . .
H1A H 0.9784 0.0225 0.2591 0.034 Uiso 1 1 calc R . .
P2 P 0.97784(6) -0.15132(3) 0.34239(4) 0.02368(12) Uani 1 1 d . . .
O2 O 0.56970(18) 0.33957(7) -0.09113(11) 0.0255(4) Uani 1 1 d . . .
N2 N 0.7657(2) 0.12157(8) 0.04487(13) 0.0230(4) Uani 1 1 d . . .
H2A H 0.8090 0.1248 0.0278 0.028 Uiso 1 1 calc R . .
C2 C 0.8881(3) 0.07223(11) 0.16541(16) 0.0308(6) Uani 1 1 d . . .
O3 O 0.8443(2) 0.26169(8) -0.15366(15) 0.0367(5) Uani 1 1 d . . .
N3 N 0.75932(18) 0.19869(7) -0.04406(11) 0.0192(3) Uani 1 1 d . . .
C3 C 0.7839(2) 0.07561(9) 0.09104(13) 0.0206(4) Uani 1 1 d . . .
N4 N 0.8769(2) 0.17630(8) -0.10300(13) 0.0244(4) Uani 1 1 d . . .
H4A H 0.8691 0.1550 -0.0729 0.029 Uiso 1 1 calc R . .
C4 C 0.7042(2) 0.03329(9) 0.06161(13) 0.0203(4) Uani 1 1 d . . .
N5 N 0.95883(18) -0.11195(7) 0.19732(10) 0.0182(3) Uani 1 1 d . . .
C5 C 0.7327(2) -0.01212(9) 0.10898(13) 0.0207(4) Uani 1 1 d . . .
H5A H 0.6796 -0.0417 0.0896 0.025 Uiso 1 1 calc R . .
C6 C 0.9772(4) 0.11677(15) 0.1993(3) 0.0629(14) Uani 1 1 d . . .
H6A H 1.0435 0.1065 0.2519 0.094 Uiso 1 1 calc R . .
H6B H 0.9426 0.1503 0.2020 0.094 Uiso 1 1 calc R . .
H6C H 1.0037 0.1226 0.1662 0.094 Uiso 1 1 calc R . .
C7 C 0.5939(3) 0.03511(11) -0.01946(15) 0.0311(6) Uani 1 1 d . . .
H7A H 0.5887 0.0699 -0.0438 0.047 Uiso 1 1 calc R . .
H7B H 0.5272 0.0312 -0.0172 0.047 Uiso 1 1 calc R . .
H7C H 0.5937 0.0054 -0.0504 0.047 Uiso 1 1 calc R . .
C8 C 0.6866(2) 0.16080(9) 0.02534(13) 0.0198(4) Uani 1 1 d . . .
C9 C 0.6915(2) 0.20665(8) -0.02010(12) 0.0180(4) Uani 1 1 d . . .
C10 C 0.6261(2) 0.25303(9) -0.03608(13) 0.0198(4) Uani 1 1 d . . .
H10A H 0.5776 0.2565 -0.0190 0.024 Uiso 1 1 calc R . .
C11 C 0.6332(2) 0.29486(9) -0.07817(13) 0.0201(4) Uani 1 1 d . . .
C12 C 0.7031(2) 0.28732(9) -0.10390(13) 0.0208(4) Uani 1 1 d . . .
H12A H 0.7098 0.3147 -0.1327 0.025 Uiso 1 1 calc R . .
C13 C 0.7628(2) 0.23813(8) -0.08583(13) 0.0197(4) Uani 1 1 d . . .
C17 C 0.5824(3) 0.38536(10) -0.12872(15) 0.0259(5) Uani 1 1 d . . .
H17A H 0.5565 0.3754 -0.1820 0.031 Uiso 1 1 calc R . .
H17B H 0.6648 0.3969 -0.0985 0.031 Uiso 1 1 calc R . .
C18 C 0.5078(3) 0.43069(11) -0.13203(18) 0.0322(6) Uani 1 1 d . . .
H18A H 0.5142 0.4626 -0.1571 0.048 Uiso 1 1 calc R . .
H18B H 0.5344 0.4401 -0.0789 0.048 Uiso 1 1 calc R . .
H18C H 0.4266 0.4188 -0.1622 0.048 Uiso 1 1 calc R . .
C19 C 0.8330(2) 0.22722(9) -0.11707(15) 0.0239(4) Uani 1 1 d . . .
C20 C 0.9349(2) 0.15530(9) -0.13427(14) 0.0221(4) Uani 1 1 d . . .
C21 C 1.0388(2) 0.17774(10) -0.11477(14) 0.0232(4) Uani 1 1 d . . .
C22 C 0.9108(2) -0.15418(9) 0.14799(14) 0.0222(4) Uani 1 1 d . . .
H22A H 0.8395 -0.1685 0.1353 0.027 Uiso 1 1 calc R . .
C23 C 1.0572(3) -0.08980(10) 0.21394(15) 0.0248(5) Uani 1 1 d . . .
H23A H 1.0891 -0.0592 0.2476 0.030 Uiso 1 1 calc R . .
C24 C 0.8862(2) 0.11011(10) -0.18366(15) 0.0243(4) Uani 1 1 d . . .
C25 C 1.0993(3) 0.22433(12) -0.05899(19) 0.0341(6) Uani 1 1 d . . .
H25A H 1.0532 0.2364 -0.0408 0.051 Uiso 1 1 calc R . .
H25B H 1.1080 0.2544 -0.0856 0.051 Uiso 1 1 calc R . .
H25C H 1.1762 0.2126 -0.0143 0.051 Uiso 1 1 calc R . .
C26 C 0.7759(3) 0.08464(14) -0.2057(2) 0.0393(7) Uani 1 1 d . . .
H26A H 0.7574 0.0537 -0.2403 0.059 Uiso 1 1 calc R . .
H26B H 0.7129 0.1114 -0.2326 0.059 Uiso 1 1 calc R . .
H26C H 0.7846 0.0720 -0.1586 0.059 Uiso 1 1 calc R . .
C50 C 0.7629(2) 0.01949(10) 0.28805(14) 0.0232(4) Uani 1 1 d . . .
C51 C 0.8441(3) 0.06126(11) 0.3267(2) 0.0355(7) Uani 1 1 d . . .
H51A H 0.9218 0.0531 0.3691 0.043 Uiso 1 1 calc R . .
C52 C 0.8108(3) 0.11502(12) 0.3029(2) 0.0407(7) Uani 1 1 d . . .
H52A H 0.8655 0.1435 0.3302 0.049 Uiso 1 1 calc R . .
C53 C 0.6995(3) 0.12684(12) 0.2402(2) 0.0371(7) Uani 1 1 d . . .
H53A H 0.6779 0.1634 0.2236 0.044 Uiso 1 1 calc R . .
C54 C 0.6182(3) 0.08562(12) 0.20102(19) 0.0350(6) Uani 1 1 d . . .
H54A H 0.5413 0.0940 0.1578 0.042 Uiso 1 1 calc R . .
C55 C 0.6496(3) 0.03189(11) 0.22510(16) 0.0288(5) Uani 1 1 d . . .
H55A H 0.5937 0.0037 0.1986 0.035 Uiso 1 1 calc R . .
C56 C 0.6808(2) -0.08755(10) 0.28766(14) 0.0241(4) Uani 1 1 d . . .
C57 C 0.6190(3) -0.11725(15) 0.21870(18) 0.0390(7) Uani 1 1 d . . .
H57A H 0.6422 -0.1168 0.1847 0.047 Uiso 1 1 calc R . .
C58 C 0.5235(3) -0.1476(2) 0.1999(3) 0.0618(14) Uani 1 1 d . . .
H58A H 0.4802 -0.1672 0.1522 0.074 Uiso 1 1 calc R . .
C59 C 0.4905(4) -0.1495(2) 0.2496(3) 0.0622(13) Uani 1 1 d . . .
H59A H 0.4272 -0.1718 0.2373 0.075 Uiso 1 1 calc R . .
C60 C 0.5498(4) -0.1187(2) 0.3179(3) 0.0577(12) Uani 1 1 d . . .
H60A H 0.5256 -0.1190 0.3513 0.069 Uiso 1 1 calc R . .
C61 C 0.6446(3) -0.08771(15) 0.3367(2) 0.0384(7) Uani 1 1 d . . .
H61A H 0.6851 -0.0665 0.3830 0.046 Uiso 1 1 calc R . .
C62 C 0.9061(2) -0.05201(11) 0.41970(13) 0.0230(4) Uani 1 1 d . . .
H62A H 0.9755 -0.0297 0.4375 0.028 Uiso 1 1 calc R . .
H62B H 0.8662 -0.0354 0.4407 0.028 Uiso 1 1 calc R . .
C63 C 0.9454(3) -0.10957(12) 0.45305(14) 0.0279(5) Uani 1 1 d . . .
H63A H 0.9797 -0.1088 0.5095 0.033 Uiso 1 1 calc R . .
H63B H 0.8767 -0.1338 0.4272 0.033 Uiso 1 1 calc R . .
C64 C 1.0345(3) -0.13287(13) 0.44195(14) 0.0300(6) Uani 1 1 d . . .
H64A H 1.0698 -0.1655 0.4752 0.036 Uiso 1 1 calc R . .
H64B H 1.0972 -0.1058 0.4607 0.036 Uiso 1 1 calc R . .
C65 C 0.8886(3) -0.21130(11) 0.31733(17) 0.0304(6) Uani 1 1 d . . .
C66 C 0.7904(3) -0.21810(12) 0.2420(2) 0.0362(6) Uani 1 1 d . . .
H66A H 0.7675 -0.1901 0.2047 0.043 Uiso 1 1 calc R . .
C67 C 0.7243(4) -0.26543(16) 0.2198(3) 0.0520(10) Uani 1 1 d . . .
H67A H 0.6579 -0.2700 0.1675 0.062 Uiso 1 1 calc R . .
C68 C 0.7559(5) -0.30541(16) 0.2741(3) 0.0642(13) Uani 1 1 d . . .
H68A H 0.7106 -0.3375 0.2595 0.077 Uiso 1 1 calc R . .
C69 C 0.8523(6) -0.29921(16) 0.3491(3) 0.0662(14) Uani 1 1 d . . .
H69A H 0.8729 -0.3270 0.3863 0.079 Uiso 1 1 calc R . .
C70 C 0.9205(4) -0.25266(14) 0.3717(2) 0.0508(10) Uani 1 1 d . . .
H70A H 0.9882 -0.2490 0.4236 0.061 Uiso 1 1 calc R . .
C71 C 1.1074(3) -0.17423(12) 0.35153(16) 0.0305(6) Uani 1 1 d . . .
C72 C 1.1073(3) -0.22215(14) 0.31673(17) 0.0392(8) Uani 1 1 d . . .
H72A H 1.0401 -0.2446 0.2902 0.047 Uiso 1 1 calc R . .
C73 C 1.2049(4) -0.23747(18) 0.3204(2) 0.0516(11) Uani 1 1 d . . .
H73A H 1.2045 -0.2705 0.2971 0.062 Uiso 1 1 calc R . .
C74 C 1.3019(4) -0.2048(2) 0.3579(2) 0.0564(13) Uani 1 1 d . . .
H74A H 1.3679 -0.2152 0.3598 0.068 Uiso 1 1 calc R . .
C75 C 1.3041(3) -0.15679(19) 0.3931(2) 0.0487(10) Uani 1 1 d . . .
H75A H 1.3717 -0.1346 0.4194 0.058 Uiso 1 1 calc R . .
C76 C 1.2063(3) -0.14118(15) 0.38955(19) 0.0386(7) Uani 1 1 d . . .
H76A H 1.2071 -0.1081 0.4130 0.046 Uiso 1 1 calc R . .
O1W O 0.9179(2) 0.08803(8) 0.00272(15) 0.0355(5) Uani 1 1 d . . .
H1WA H 0.8972 0.0583 0.0020 0.066(16) Uiso 1 1 d R . .
H1WB H 0.9887 0.0914 0.0125 0.09(2) Uiso 1 1 d R . .
O2W O 0.3712(2) 0.14465(10) -0.05558(14) 0.0387(5) Uani 1 1 d . . .
H2WA H 0.4386 0.1559 -0.0271 0.058(14) Uiso 1 1 d R . .
H2WB H 0.3523 0.1360 -0.0295 0.09(2) Uiso 1 1 d R . .
S1B S 0.78507(7) -0.06793(3) -0.04089(4) 0.02761(12) Uani 1 1 d . . .
F1B F 0.6318(2) -0.09874(12) -0.18505(13) 0.0548(6) Uani 1 1 d . . .
O1B O 0.7017(2) -0.08688(9) -0.02791(15) 0.0377(5) Uani 1 1 d . . .
C1B C 0.6964(3) -0.05534(15) -0.1455(2) 0.0399(7) Uani 1 1 d . . .
F2B F 0.7621(2) -0.04465(12) -0.17013(16) 0.0608(7) Uani 1 1 d . . .
O2B O 0.8656(2) -0.10860(9) -0.03214(13) 0.0348(5) Uani 1 1 d . . .
F3B F 0.6247(2) -0.01328(11) -0.16557(16) 0.0603(7) Uani 1 1 d . . .
O3B O 0.8368(3) -0.01620(10) -0.00664(19) 0.0501(7) Uani 1 1 d . . .
S1A S 1.18882(6) 0.01641(3) 0.44188(4) 0.02796(12) Uani 1 1 d . . .
F1A F 1.2760(3) 0.06855(17) 0.3804(2) 0.0957(13) Uani 1 1 d . . .
O1A O 1.1190(2) -0.01525(12) 0.37168(14) 0.0482(7) Uani 1 1 d . . .
C1A C 1.3114(4) 0.0366(2) 0.4414(3) 0.0535(10) Uani 1 1 d . . .
F2A F 1.3906(3) 0.06365(17) 0.5052(2) 0.0916(11) Uani 1 1 d . . .
O2A O 1.1382(3) 0.06701(11) 0.44080(18) 0.0473(6) Uani 1 1 d . . .
F3A F 1.3642(3) -0.00670(15) 0.43761(18) 0.0723(9) Uani 1 1 d . . .
O3A O 1.2399(2) -0.01455(11) 0.51210(13) 0.0398(5) 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'
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'
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 N5 86.42(7) . . ?
N1 Pt1 P1 92.07(6) . . ?
N5 Pt1 P1 178.24(5) . . ?
N1 Pt1 P2 171.27(7) . . ?
N5 Pt1 P2 89.52(5) . . ?
P1 Pt1 P2 92.10(2) . . ?
C56 P1 C50 105.55(12) . . ?
C56 P1 C62 105.41(12) . . ?
C50 P1 C62 105.60(11) . . ?
C56 P1 Pt1 113.11(8) . . ?
C50 P1 Pt1 112.46(9) . . ?
C62 P1 Pt1 113.98(9) . . ?
C5 N1 C1 119.3(2) . . ?
C5 N1 Pt1 126.31(16) . . ?
C1 N1 Pt1 114.25(16) . . ?
N1 C1 C2 122.6(2) . . ?
C65 P2 C64 107.58(14) . . ?
C65 P2 C71 105.53(14) . . ?
C64 P2 C71 102.71(13) . . ?
C65 P2 Pt1 114.04(10) . . ?
C64 P2 Pt1 114.60(9) . . ?
C71 P2 Pt1 111.41(9) . . ?
C11 O2 C17 117.7(2) . . ?
C8 N2 C3 124.4(2) . . ?
C1 C2 C3 117.5(2) . . ?
C1 C2 C6 120.1(3) . . ?
C3 C2 C6 122.4(2) . . ?
C13 N3 C9 117.27(19) . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 N2 121.3(2) . . ?
C2 C3 N2 118.0(2) . . ?
C19 N4 C20 123.5(2) . . ?
C3 C4 C5 117.6(2) . . ?
C3 C4 C7 121.4(2) . . ?
C5 C4 C7 121.0(2) . . ?
C23 N5 C22 119.8(2) . . ?
C23 N5 Pt1 119.01(15) . . ?
C22 N5 Pt1 121.11(17) . . ?
N1 C5 C4 122.5(2) . . ?
O1 C8 N2 124.9(2) . . ?
O1 C8 C9 122.2(2) . . ?
N2 C8 C9 112.9(2) . . ?
N3 C9 C10 123.9(2) . . ?
N3 C9 C8 116.28(19) . . ?
C10 C9 C8 119.8(2) . . ?
C9 C10 C11 118.3(2) . . ?
O2 C11 C12 125.0(2) . . ?
O2 C11 C10 116.2(2) . . ?
C12 C11 C10 118.8(2) . . ?
C11 C12 C13 117.7(2) . . ?
N3 C13 C12 124.1(2) . . ?
N3 C13 C19 116.83(19) . . ?
C12 C13 C19 119.1(2) . . ?
O2 C17 C18 106.9(2) . . ?
O3 C19 N4 124.7(2) . . ?
O3 C19 C13 121.3(2) . . ?
N4 C19 C13 114.0(2) . . ?
C21 C20 C24 120.7(2) . . ?
C21 C20 N4 121.3(2) . . ?
C24 C20 N4 117.9(2) . . ?
C22 C21 C20 117.0(2) 3_755 . ?
C22 C21 C25 119.3(3) 3_755 . ?
C20 C21 C25 123.7(2) . . ?
N5 C22 C21 122.6(2) . 3_755 ?
N5 C23 C24 122.0(2) . 3_755 ?
C23 C24 C20 117.8(3) 3_755 . ?
C23 C24 C26 119.6(2) 3_755 . ?
C20 C24 C26 122.6(2) . . ?
C55 C50 C51 119.5(2) . . ?
C55 C50 P1 120.4(2) . . ?
C51 C50 P1 119.8(2) . . ?
C52 C51 C50 119.9(3) . . ?
C53 C52 C51 120.2(3) . . ?
C52 C53 C54 120.4(3) . . ?
C53 C54 C55 120.0(3) . . ?
C54 C55 C50 120.0(3) . . ?
C57 C56 C61 119.7(3) . . ?
C57 C56 P1 119.2(2) . . ?
C61 C56 P1 121.05(19) . . ?
C58 C57 C56 119.6(3) . . ?
C59 C58 C57 120.7(3) . . ?
C58 C59 C60 120.1(4) . . ?
C61 C60 C59 119.4(4) . . ?
C60 C61 C56 120.3(3) . . ?
C63 C62 P1 113.26(17) . . ?
C64 C63 C62 112.8(2) . . ?
C63 C64 P2 115.33(19) . . ?
C66 C65 C70 118.8(3) . . ?
C66 C65 P2 119.8(2) . . ?
C70 C65 P2 121.3(3) . . ?
C65 C66 C67 121.0(3) . . ?
C68 C67 C66 119.4(4) . . ?
C69 C68 C67 120.4(4) . . ?
C68 C69 C70 120.8(4) . . ?
C69 C70 C65 119.6(4) . . ?
C72 C71 C76 119.2(3) . . ?
C72 C71 P2 121.2(3) . . ?
C76 C71 P2 119.5(2) . . ?
C71 C72 C73 120.5(4) . . ?
C74 C73 C72 120.0(4) . . ?
C73 C74 C75 120.6(4) . . ?
C74 C75 C76 119.6(4) . . ?
C71 C76 C75 120.1(4) . . ?
O3B S1B O1B 115.19(16) . . ?
O3B S1B O2B 114.66(16) . . ?
O1B S1B O2B 115.24(15) . . ?
O3B S1B C1B 104.32(19) . . ?
O1B S1B C1B 103.08(16) . . ?
O2B S1B C1B 101.86(15) . . ?
F2B C1B F3B 107.5(3) . . ?
F2B C1B F1B 107.1(3) . . ?
F3B C1B F1B 107.8(3) . . ?
F2B C1B S1B 111.3(3) . . ?
F3B C1B S1B 112.0(3) . . ?
F1B C1B S1B 110.9(2) . . ?
O2A S1A O3A 115.14(17) . . ?
O2A S1A O1A 114.78(17) . . ?
O3A S1A O1A 113.95(17) . . ?
O2A S1A C1A 103.6(2) . . ?
O3A S1A C1A 104.29(18) . . ?
O1A S1A C1A 103.0(2) . . ?
F2A C1A F1A 107.7(4) . . ?
F2A C1A F3A 106.9(4) . . ?
F1A C1A F3A 108.7(4) . . ?
F2A C1A S1A 112.1(3) . . ?
F1A C1A S1A 110.4(3) . . ?
F3A C1A S1A 110.8(3) . . ?
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 2.0945(18) . ?
Pt1 N5 2.1018(19) . ?
Pt1 P1 2.2577(6) . ?
Pt1 P2 2.2609(6) . ?
P1 C56 1.807(3) . ?
P1 C50 1.809(2) . ?
P1 C62 1.820(2) . ?
O1 C8 1.224(3) . ?
N1 C5 1.333(3) . ?
N1 C1 1.344(3) . ?
C1 C2 1.386(4) . ?
P2 C65 1.811(3) . ?
P2 C64 1.817(3) . ?
P2 C71 1.822(3) . ?
O2 C11 1.345(3) . ?
O2 C17 1.450(3) . ?
N2 C8 1.350(3) . ?
N2 C3 1.416(3) . ?
C2 C3 1.394(4) . ?
C2 C6 1.501(4) . ?
O3 C19 1.221(3) . ?
N3 C13 1.333(3) . ?
N3 C9 1.338(3) . ?
C3 C4 1.388(3) . ?
N4 C19 1.353(3) . ?
N4 C20 1.421(3) . ?
C4 C5 1.394(3) . ?
C4 C7 1.499(3) . ?
N5 C23 1.340(4) . ?
N5 C22 1.342(3) . ?
C8 C9 1.510(3) . ?
C9 C10 1.383(3) . ?
C10 C11 1.403(3) . ?
C11 C12 1.395(3) . ?
C12 C13 1.398(3) . ?
C13 C19 1.506(3) . ?
C17 C18 1.511(4) . ?
C20 C21 1.392(4) . ?
C20 C24 1.400(3) . ?
C21 C22 1.389(3) 3_755 ?
C21 C25 1.503(4) . ?
C22 C21 1.389(3) 3_755 ?
C23 C24 1.380(4) 3_755 ?
C24 C23 1.380(4) 3_755 ?
C24 C26 1.486(4) . ?
C50 C55 1.394(4) . ?
C50 C51 1.397(4) . ?
C51 C52 1.396(4) . ?
C52 C53 1.373(5) . ?
C53 C54 1.388(5) . ?
C54 C55 1.394(4) . ?
C56 C57 1.390(3) . ?
C56 C61 1.400(4) . ?
C57 C58 1.386(6) . ?
C58 C59 1.379(7) . ?
C59 C60 1.394(6) . ?
C60 C61 1.387(5) . ?
C62 C63 1.535(4) . ?
C63 C64 1.526(4) . ?
C65 C66 1.381(5) . ?
C65 C70 1.397(4) . ?
C66 C67 1.394(5) . ?
C67 C68 1.374(6) . ?
C68 C69 1.367(8) . ?
C69 C70 1.392(6) . ?
C71 C72 1.390(4) . ?
C71 C76 1.399(5) . ?
C72 C73 1.392(5) . ?
C73 C74 1.377(7) . ?
C74 C75 1.386(7) . ?
C75 C76 1.399(5) . ?
S1B O3B 1.436(2) . ?
S1B O1B 1.439(3) . ?
S1B O2B 1.447(2) . ?
S1B C1B 1.820(3) . ?
F1B C1B 1.335(5) . ?
C1B F2B 1.333(4) . ?
C1B F3B 1.335(4) . ?
S1A O2A 1.432(3) . ?
S1A O3A 1.432(2) . ?
S1A O1A 1.439(2) . ?
S1A C1A 1.815(4) . ?
F1A C1A 1.332(5) . ?
C1A F2A 1.323(6) . ?
C1A F3A 1.333(6) . ?
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 P1 C56 107.70(11) . . . . ?
N5 Pt1 P1 C56 76.8(19) . . . . ?
P2 Pt1 P1 C56 -79.97(9) . . . . ?
N1 Pt1 P1 C50 -11.75(11) . . . . ?
N5 Pt1 P1 C50 -42.7(19) . . . . ?
P2 Pt1 P1 C50 160.58(10) . . . . ?
N1 Pt1 P1 C62 -131.90(11) . . . . ?
N5 Pt1 P1 C62 -162.8(19) . . . . ?
P2 Pt1 P1 C62 40.43(10) . . . . ?
N5 Pt1 N1 C5 85.9(2) . . . . ?
P1 Pt1 N1 C5 -93.2(2) . . . . ?
P2 Pt1 N1 C5 148.4(3) . . . . ?
N5 Pt1 N1 C1 -90.0(2) . . . . ?
P1 Pt1 N1 C1 90.96(19) . . . . ?
P2 Pt1 N1 C1 -27.5(5) . . . . ?
C5 N1 C1 C2 0.4(4) . . . . ?
Pt1 N1 C1 C2 176.6(3) . . . . ?
N1 Pt1 P2 C65 -155.0(3) . . . . ?
N5 Pt1 P2 C65 -92.77(12) . . . . ?
P1 Pt1 P2 C65 86.54(10) . . . . ?
N1 Pt1 P2 C64 80.4(4) . . . . ?
N5 Pt1 P2 C64 142.63(13) . . . . ?
P1 Pt1 P2 C64 -38.07(12) . . . . ?
N1 Pt1 P2 C71 -35.7(4) . . . . ?
N5 Pt1 P2 C71 26.56(13) . . . . ?
P1 Pt1 P2 C71 -154.14(12) . . . . ?
N1 C1 C2 C3 0.2(5) . . . . ?
N1 C1 C2 C6 -179.6(4) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C6 C2 C3 C4 179.5(4) . . . . ?
C1 C2 C3 N2 -176.1(3) . . . . ?
C6 C2 C3 N2 3.7(5) . . . . ?
C8 N2 C3 C4 72.9(3) . . . . ?
C8 N2 C3 C2 -111.4(3) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
N2 C3 C4 C5 175.5(2) . . . . ?
C2 C3 C4 C7 -177.4(3) . . . . ?
N2 C3 C4 C7 -1.8(4) . . . . ?
N1 Pt1 N5 C23 76.12(17) . . . . ?
P1 Pt1 N5 C23 107.1(19) . . . . ?
P2 Pt1 N5 C23 -96.15(16) . . . . ?
N1 Pt1 N5 C22 -107.92(17) . . . . ?
P1 Pt1 N5 C22 -76.9(19) . . . . ?
P2 Pt1 N5 C22 79.82(16) . . . . ?
C1 N1 C5 C4 -0.9(4) . . . . ?
Pt1 N1 C5 C4 -176.57(18) . . . . ?
C3 C4 C5 N1 0.7(4) . . . . ?
C7 C4 C5 N1 178.1(2) . . . . ?
C3 N2 C8 O1 -3.2(4) . . . . ?
C3 N2 C8 C9 176.4(2) . . . . ?
C13 N3 C9 C10 -0.1(3) . . . . ?
C13 N3 C9 C8 178.5(2) . . . . ?
O1 C8 C9 N3 -171.1(2) . . . . ?
N2 C8 C9 N3 9.3(3) . . . . ?
O1 C8 C9 C10 7.6(3) . . . . ?
N2 C8 C9 C10 -172.0(2) . . . . ?
N3 C9 C10 C11 -1.7(3) . . . . ?
C8 C9 C10 C11 179.8(2) . . . . ?
C17 O2 C11 C12 -5.7(3) . . . . ?
C17 O2 C11 C10 175.0(2) . . . . ?
C9 C10 C11 O2 -178.8(2) . . . . ?
C9 C10 C11 C12 1.8(3) . . . . ?
O2 C11 C12 C13 -179.6(2) . . . . ?
C10 C11 C12 C13 -0.2(3) . . . . ?
C9 N3 C13 C12 1.9(4) . . . . ?
C9 N3 C13 C19 -176.0(2) . . . . ?
C11 C12 C13 N3 -1.7(4) . . . . ?
C11 C12 C13 C19 176.1(2) . . . . ?
C11 O2 C17 C18 -176.8(2) . . . . ?
C20 N4 C19 O3 -4.8(5) . . . . ?
C20 N4 C19 C13 173.0(2) . . . . ?
N3 C13 C19 O3 -177.5(3) . . . . ?
C12 C13 C19 O3 4.5(4) . . . . ?
N3 C13 C19 N4 4.6(3) . . . . ?
C12 C13 C19 N4 -173.3(2) . . . . ?
C19 N4 C20 C21 63.5(4) . . . . ?
C19 N4 C20 C24 -118.4(3) . . . . ?
C24 C20 C21 C22 1.6(3) . . . 3_755 ?
N4 C20 C21 C22 179.6(2) . . . 3_755 ?
C24 C20 C21 C25 -176.7(3) . . . . ?
N4 C20 C21 C25 1.3(4) . . . . ?
C23 N5 C22 C21 2.4(3) . . . 3_755 ?
Pt1 N5 C22 C21 -173.57(17) . . . 3_755 ?
C22 N5 C23 C24 -2.0(3) . . . 3_755 ?
Pt1 N5 C23 C24 173.99(19) . . . 3_755 ?
C21 C20 C24 C23 -1.9(4) . . . 3_755 ?
N4 C20 C24 C23 -180.0(2) . . . 3_755 ?
C21 C20 C24 C26 179.6(3) . . . . ?
N4 C20 C24 C26 1.6(4) . . . . ?
C56 P1 C50 C55 -31.7(3) . . . . ?
C62 P1 C50 C55 -143.0(2) . . . . ?
Pt1 P1 C50 C55 92.1(2) . . . . ?
C56 P1 C50 C51 154.5(2) . . . . ?
C62 P1 C50 C51 43.1(3) . . . . ?
Pt1 P1 C50 C51 -81.7(2) . . . . ?
C55 C50 C51 C52 1.0(5) . . . . ?
P1 C50 C51 C52 174.9(3) . . . . ?
C50 C51 C52 C53 -1.8(5) . . . . ?
C51 C52 C53 C54 1.4(5) . . . . ?
C52 C53 C54 C55 -0.1(5) . . . . ?
C53 C54 C55 C50 -0.7(5) . . . . ?
C51 C50 C55 C54 0.3(4) . . . . ?
P1 C50 C55 C54 -173.6(2) . . . . ?
C50 P1 C56 C57 101.1(3) . . . . ?
C62 P1 C56 C57 -147.5(2) . . . . ?
Pt1 P1 C56 C57 -22.3(3) . . . . ?
C50 P1 C56 C61 -80.3(3) . . . . ?
C62 P1 C56 C61 31.2(3) . . . . ?
Pt1 P1 C56 C61 156.3(2) . . . . ?
C61 C56 C57 C58 -1.2(5) . . . . ?
P1 C56 C57 C58 177.4(3) . . . . ?
C56 C57 C58 C59 -1.4(7) . . . . ?
C57 C58 C59 C60 3.1(8) . . . . ?
C58 C59 C60 C61 -2.2(8) . . . . ?
C59 C60 C61 C56 -0.4(7) . . . . ?
C57 C56 C61 C60 2.1(6) . . . . ?
P1 C56 C61 C60 -176.5(4) . . . . ?
C56 P1 C62 C63 63.1(2) . . . . ?
C50 P1 C62 C63 174.50(19) . . . . ?
Pt1 P1 C62 C63 -61.6(2) . . . . ?
P1 C62 C63 C64 73.8(3) . . . . ?
C62 C63 C64 P2 -71.6(3) . . . . ?
C65 P2 C64 C63 -71.2(3) . . . . ?
C71 P2 C64 C63 177.7(2) . . . . ?
Pt1 P2 C64 C63 56.7(3) . . . . ?
C64 P2 C65 C66 145.2(3) . . . . ?
C71 P2 C65 C66 -105.7(3) . . . . ?
Pt1 P2 C65 C66 16.9(3) . . . . ?
C64 P2 C65 C70 -38.5(3) . . . . ?
C71 P2 C65 C70 70.7(3) . . . . ?
Pt1 P2 C65 C70 -166.7(3) . . . . ?
C70 C65 C66 C67 -0.6(5) . . . . ?
P2 C65 C66 C67 175.8(3) . . . . ?
C65 C66 C67 C68 1.4(6) . . . . ?
C66 C67 C68 C69 -0.9(8) . . . . ?
C67 C68 C69 C70 -0.5(8) . . . . ?
C68 C69 C70 C65 1.4(7) . . . . ?
C66 C65 C70 C69 -0.8(6) . . . . ?
P2 C65 C70 C69 -177.2(3) . . . . ?
C65 P2 C71 C72 20.9(3) . . . . ?
C64 P2 C71 C72 133.5(2) . . . . ?
Pt1 P2 C71 C72 -103.4(2) . . . . ?
C65 P2 C71 C76 -163.7(2) . . . . ?
C64 P2 C71 C76 -51.1(2) . . . . ?
Pt1 P2 C71 C76 72.1(2) . . . . ?
C76 C71 C72 C73 0.8(4) . . . . ?
P2 C71 C72 C73 176.2(2) . . . . ?
C71 C72 C73 C74 -0.8(5) . . . . ?
C72 C73 C74 C75 0.8(5) . . . . ?
C73 C74 C75 C76 -0.7(5) . . . . ?
C72 C71 C76 C75 -0.8(4) . . . . ?
P2 C71 C76 C75 -176.3(2) . . . . ?
C74 C75 C76 C71 0.7(5) . . . . ?
O3B S1B C1B F2B 68.1(3) . . . . ?
O1B S1B C1B F2B -171.2(3) . . . . ?
O2B S1B C1B F2B -51.4(3) . . . . ?
O3B S1B C1B F3B -52.2(3) . . . . ?
O1B S1B C1B F3B 68.5(3) . . . . ?
O2B S1B C1B F3B -171.8(3) . . . . ?
O3B S1B C1B F1B -172.7(3) . . . . ?
O1B S1B C1B F1B -52.0(3) . . . . ?
O2B S1B C1B F1B 67.8(3) . . . . ?
O2A S1A C1A F2A 64.3(4) . . . . ?
O3A S1A C1A F2A -56.6(4) . . . . ?
O1A S1A C1A F2A -175.8(3) . . . . ?
O2A S1A C1A F1A -55.8(4) . . . . ?
O3A S1A C1A F1A -176.6(4) . . . . ?
O1A S1A C1A F1A 64.1(4) . . . . ?
O2A S1A C1A F3A -176.3(3) . . . . ?
O3A S1A C1A F3A 62.9(3) . . . . ?
O1A S1A C1A F3A -56.4(3) . . . . ?
