#------------------------------------------------------------------------------
#$Date: 2024-10-06 02:26:48 +0200 (Sun 06 de Oct de 2024) $
#$Revision: 295082 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/94/7249441.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_7249441
loop_
_publ_author_name
'Yabune, Natsuki'
'Nakajima, Hiroshi'
'Nishioka, Takanori'
_publ_section_title
;
 Restriction of reaction sites on metal-sulfide cores induced by steric
 repulsion of bis-N-heterocyclic carbene ligands in trinuclear complexes
 bearing triply bridging sulfide ligands.
;
_journal_issue                   40
_journal_name_full               'RSC advances'
_journal_page_first              29355
_journal_page_last               29367
_journal_paper_doi               10.1039/d4ra01671h
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         '(C27 H36 N12 Pt3 S2) 2(F6 P) 0.5[C7 H8]'
_chemical_formula_sum            'C30.5 H40 F12 N12 P2 Pt3 S2'
_chemical_formula_weight         1514.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-06-26 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                99.891(4)
_cell_angle_beta                 93.302(3)
_cell_angle_gamma                90.379(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2266(3)
_cell_length_b                   13.0170(8)
_cell_length_c                   16.8232(11)
_cell_measurement_reflns_used    5093
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.02
_cell_volume                     2202.2(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_publication_material  'CrystalStructure 4.3'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30075
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.401
_diffrn_reflns_theta_min         3.016
_exptl_absorpt_coefficient_mu    9.765
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.304
_exptl_crystal_description       prism
_exptl_crystal_F_000             1438
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.007
_exptl_crystal_size_min          0.006
_refine_diff_density_max         2.596
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         9933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0224P)²+6.3738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0585
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9683
_reflns_number_total             9933
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra01671h2.cif
_cod_data_source_block           3-Pt3-C1C1C2-PF6-tol-SQ
_cod_original_formula_sum        'C30.50 H40 F12 N12 P2 Pt3 S2'
_cod_database_code               7249441
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.909
_shelx_estimated_absorpt_t_max   0.944
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt -0.01959(2) 0.13081(2) 0.83489(2) 0.02236(4) Uani 1 1 d . . . . .
Pt2 Pt 0.16162(2) 0.13312(2) 0.69796(2) 0.02107(4) Uani 1 1 d . . . . .
Pt3 Pt -0.05463(2) -0.06197(2) 0.68920(2) 0.02095(4) Uani 1 1 d . . . . .
S1 S -0.07065(9) 0.12004(7) 0.69526(5) 0.02154(17) Uani 1 1 d . . . . .
S2 S 0.12729(9) 0.00170(7) 0.77764(5) 0.02202(17) Uani 1 1 d . . . . .
P1 P 0.67966(12) 0.39781(10) 0.54875(9) 0.0411(3) Uani 1 1 d . . . . .
P2 P 0.51400(14) 0.34958(12) 0.16354(9) 0.0482(3) Uani 1 1 d . . . . .
F1 F 0.7518(5) 0.3886(4) 0.6324(3) 0.110(2) Uani 1 1 d . . . . .
F2 F 0.6085(4) 0.4055(3) 0.4628(2) 0.0568(8) Uani 1 1 d . . . . .
F3 F 0.8173(4) 0.4091(3) 0.5099(3) 0.0861(14) Uani 1 1 d . . . . .
F4 F 0.5397(4) 0.3847(3) 0.5827(2) 0.0682(10) Uani 1 1 d . . . . .
F5 F 0.6747(4) 0.5216(3) 0.5737(2) 0.0613(9) Uani 1 1 d . . . . .
F6 F 0.6845(3) 0.2734(2) 0.5218(3) 0.0679(11) Uani 1 1 d . . . . .
F7 F 0.5487(8) 0.4009(6) 0.2515(4) 0.163(3) Uani 1 1 d . . . . .
F8 F 0.4807(7) 0.3023(8) 0.0746(3) 0.185(4) Uani 1 1 d . . . . .
F9 F 0.6615(4) 0.3236(4) 0.1499(3) 0.1008(16) Uani 1 1 d . . . . .
F10 F 0.3639(4) 0.3677(5) 0.1733(4) 0.124(2) Uani 1 1 d . . . . .
F11 F 0.5334(5) 0.4559(5) 0.1343(5) 0.132(2) Uani 1 1 d . . . . .
F12 F 0.4996(5) 0.2478(5) 0.1981(5) 0.149(3) Uani 1 1 d . . . . .
N1 N -0.2497(4) 0.2231(4) 0.9169(3) 0.0457(10) Uani 1 1 d . . . . .
N2 N -0.1760(5) 0.3300(3) 0.8459(2) 0.0436(10) Uani 1 1 d . . . . .
N3 N -0.0278(5) 0.1367(3) 1.0184(2) 0.0435(10) Uani 1 1 d . . . . .
N4 N 0.1679(5) 0.1489(3) 0.9811(2) 0.0426(10) Uani 1 1 d . . . . .
N5 N 0.2623(4) 0.3299(3) 0.6536(2) 0.0348(8) Uani 1 1 d . . . . .
N6 N 0.1009(4) 0.2746(3) 0.5710(2) 0.0328(8) Uani 1 1 d . . . . .
N7 N 0.4259(4) 0.2346(3) 0.7140(2) 0.0356(8) Uani 1 1 d . . . . .
N8 N 0.4536(4) 0.0715(3) 0.7078(3) 0.0390(9) Uani 1 1 d . . . . .
N9 N -0.2887(4) -0.1946(3) 0.6257(2) 0.0342(8) Uani 1 1 d . . . . .
N10 N -0.2726(4) -0.0792(3) 0.5504(2) 0.0327(8) Uani 1 1 d . . . . .
N11 N -0.1273(4) -0.2831(3) 0.6934(2) 0.0364(8) Uani 1 1 d . . . . .
N12 N 0.0803(4) -0.2737(3) 0.6881(2) 0.0385(9) Uani 1 1 d . . . . .
C1 C -0.1541(4) 0.2364(3) 0.8674(3) 0.0328(9) Uani 1 1 d . . . . .
C2 C -0.3310(6) 0.3085(6) 0.9256(4) 0.0639(18) Uani 1 1 d . . . . .
H2 H -0.405649 0.317912 0.957002 0.077 Uiso 1 1 calc R U . . .
C3 C -0.2850(7) 0.3747(5) 0.8817(4) 0.0664(19) Uani 1 1 d . . . . .
H3 H -0.320414 0.440542 0.876022 0.080 Uiso 1 1 calc R U . . .
C4 C -0.0932(7) 0.3774(4) 0.7933(3) 0.0564(16) Uani 1 1 d . . . . .
H4A H -0.121892 0.352298 0.736665 0.068 Uiso 1 1 calc R U . . .
H4B H -0.001873 0.358219 0.802764 0.068 Uiso 1 1 calc R U . . .
H4C H -0.100547 0.453482 0.805322 0.068 Uiso 1 1 calc R U . . .
C5 C -0.2581(6) 0.1304(5) 0.9543(4) 0.0572(15) Uani 1 1 d . . . . .
H5A H -0.237609 0.068705 0.914026 0.069 Uiso 1 1 calc R U . . .
H5B H -0.349354 0.121854 0.969021 0.069 Uiso 1 1 calc R U . . .
C6 C -0.1687(7) 0.1328(5) 1.0279(4) 0.0589(16) Uani 1 1 d . . . . .
H6A H -0.190866 0.194336 1.067938 0.071 Uiso 1 1 calc R U . . .
H6B H -0.188113 0.070130 1.051464 0.071 Uiso 1 1 calc R U . . .
C7 C 0.0406(5) 0.1378(3) 0.9517(3) 0.0337(9) Uani 1 1 d . . . . .
C8 C 0.0579(8) 0.1457(4) 1.0866(3) 0.0579(16) Uani 1 1 d . . . . .
H8 H 0.033720 0.146087 1.140371 0.069 Uiso 1 1 calc R U . . .
C9 C 0.1783(7) 0.1536(5) 1.0641(3) 0.0589(16) Uani 1 1 d . . . . .
H9 H 0.256584 0.161090 1.098019 0.071 Uiso 1 1 calc R U . . .
C10 C 0.2805(6) 0.1610(6) 0.9340(4) 0.0591(16) Uani 1 1 d . . . . .
H10A H 0.251235 0.185477 0.884142 0.071 Uiso 1 1 calc R U . . .
H10B H 0.323504 0.093682 0.920588 0.071 Uiso 1 1 calc R U . . .
H10C H 0.342504 0.211909 0.965768 0.071 Uiso 1 1 calc R U . . .
C11 C 0.1715(4) 0.2511(3) 0.6357(2) 0.0274(8) Uani 1 1 d . . . . .
C12 C 0.2481(5) 0.3994(4) 0.6000(3) 0.0448(12) Uani 1 1 d . . . . .
H12 H 0.301004 0.459538 0.599486 0.054 Uiso 1 1 calc R U . . .
C13 C 0.1470(5) 0.3659(4) 0.5497(3) 0.0450(12) Uani 1 1 d . . . . .
H13 H 0.112172 0.398444 0.506855 0.054 Uiso 1 1 calc R U . . .
C14 C -0.0073(4) 0.2116(4) 0.5265(3) 0.0379(10) Uani 1 1 d . . . . .
H14A H -0.087531 0.225874 0.555378 0.045 Uiso 1 1 calc R U . . .
H14B H 0.013326 0.137514 0.522107 0.045 Uiso 1 1 calc R U . . .
H14C H -0.020157 0.229254 0.472313 0.045 Uiso 1 1 calc R U . . .
C15 C 0.3621(5) 0.3336(4) 0.7192(3) 0.0388(10) Uani 1 1 d . . . . .
H15A H 0.427571 0.388976 0.716255 0.047 Uiso 1 1 calc R U . . .
H15B H 0.321204 0.350746 0.771708 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3595(4) 0.1430(3) 0.7094(2) 0.0284(8) Uani 1 1 d . . . . .
C17 C 0.5609(5) 0.2186(5) 0.7143(3) 0.0452(12) Uani 1 1 d . . . . .
H17 H 0.627632 0.270227 0.716244 0.054 Uiso 1 1 calc R U . . .
C18 C 0.5773(5) 0.1171(5) 0.7113(4) 0.0498(13) Uani 1 1 d . . . . .
H18 H 0.658517 0.082170 0.711542 0.060 Uiso 1 1 calc R U . . .
C19 C 0.4331(5) -0.0400(4) 0.7025(4) 0.0565(15) Uani 1 1 d . . . . .
H19A H 0.427926 -0.073657 0.645634 0.068 Uiso 1 1 calc R U . . .
H19B H 0.351176 -0.052838 0.726972 0.068 Uiso 1 1 calc R U . . .
H19C H 0.506309 -0.068691 0.731367 0.068 Uiso 1 1 calc R U . . .
C20 C -0.2168(4) -0.1091(3) 0.6170(2) 0.0273(8) Uani 1 1 d . . . . .
C21 C -0.3861(5) -0.2186(4) 0.5642(3) 0.0431(12) Uani 1 1 d . . . . .
H21 H -0.447034 -0.275298 0.556778 0.052 Uiso 1 1 calc R U . . .
C22 C -0.3767(5) -0.1459(4) 0.5176(3) 0.0414(11) Uani 1 1 d . . . . .
H22 H -0.430940 -0.140617 0.470692 0.050 Uiso 1 1 calc R U . . .
C23 C -0.2317(5) 0.0099(4) 0.5147(3) 0.0418(11) Uani 1 1 d . . . . .
H23A H -0.146473 0.036576 0.539683 0.050 Uiso 1 1 calc R U . . .
H23B H -0.296698 0.064994 0.523991 0.050 Uiso 1 1 calc R U . . .
H23C H -0.224489 -0.012163 0.456405 0.050 Uiso 1 1 calc R U . . .
C24 C -0.2649(5) -0.2520(4) 0.6913(3) 0.0365(10) Uani 1 1 d . . . . .
H24A H -0.322858 -0.314626 0.683126 0.044 Uiso 1 1 calc R U . . .
H24B H -0.283936 -0.207823 0.743210 0.044 Uiso 1 1 calc R U . . .
C25 C -0.0270(4) -0.2143(3) 0.6914(2) 0.0285(8) Uani 1 1 d . . . . .
C26 C -0.0828(6) -0.3834(4) 0.6909(4) 0.0533(14) Uani 1 1 d . . . . .
H26 H -0.134337 -0.444476 0.690696 0.064 Uiso 1 1 calc R U . . .
C27 C 0.0464(6) -0.3775(4) 0.6888(4) 0.0546(15) Uani 1 1 d . . . . .
H27 H 0.105246 -0.433764 0.687939 0.065 Uiso 1 1 calc R U . . .
C28 C 0.2122(5) -0.2386(4) 0.6792(4) 0.0474(13) Uani 1 1 d . . . . .
H28A H 0.253402 -0.209968 0.732539 0.057 Uiso 1 1 calc R U . . .
H28B H 0.209598 -0.184397 0.645269 0.057 Uiso 1 1 calc R U . . .
H28C H 0.263155 -0.297473 0.653783 0.057 Uiso 1 1 calc R U . . .
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'
F F 0.0171 0.0103 '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'
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
C1 Pt1 C7 89.83(18) . . ?
C1 Pt1 S1 94.39(13) . . ?
C7 Pt1 S1 174.93(14) . . ?
C1 Pt1 S2 172.06(13) . . ?
C7 Pt1 S2 98.03(13) . . ?
S1 Pt1 S2 77.82(3) . . ?
C1 Pt1 Pt2 125.27(13) . . ?
C7 Pt1 Pt2 124.73(14) . . ?
S1 Pt1 Pt2 50.31(2) . . ?
S2 Pt1 Pt2 50.37(2) . . ?
C1 Pt1 Pt3 125.55(12) . . ?
C7 Pt1 Pt3 131.30(12) . . ?
S1 Pt1 Pt3 47.43(2) . . ?
S2 Pt1 Pt3 47.51(2) . . ?
Pt2 Pt1 Pt3 64.588(6) . . ?
C11 Pt2 C16 86.14(17) . . ?
C11 Pt2 S1 97.13(12) . . ?
C16 Pt2 S1 175.53(12) . . ?
C11 Pt2 S2 173.44(12) . . ?
C16 Pt2 S2 99.24(12) . . ?
S1 Pt2 S2 77.31(3) . . ?
C11 Pt2 Pt1 123.46(11) . . ?
C16 Pt2 Pt1 125.86(12) . . ?
S1 Pt2 Pt1 49.72(2) . . ?
S2 Pt2 Pt1 50.19(2) . . ?
C25 Pt3 C20 85.82(17) . . ?
C25 Pt3 S1 174.79(12) . . ?
C20 Pt3 S1 99.37(12) . . ?
C25 Pt3 S2 96.83(12) . . ?
C20 Pt3 S2 176.47(12) . . ?
S1 Pt3 S2 77.96(3) . . ?
C25 Pt3 Pt1 128.57(11) . . ?
C20 Pt3 Pt1 128.66(11) . . ?
S1 Pt3 Pt1 47.32(2) . . ?
S2 Pt3 Pt1 47.81(2) . . ?
Pt1 S1 Pt3 85.24(3) . . ?
Pt1 S1 Pt2 79.97(3) . . ?
Pt3 S1 Pt2 89.46(3) . . ?
Pt3 S2 Pt1 84.67(3) . . ?
Pt3 S2 Pt2 89.19(3) . . ?
Pt1 S2 Pt2 79.44(3) . . ?
F1 P1 F4 92.0(3) . . ?
F1 P1 F5 90.9(2) . . ?
F4 P1 F5 91.3(2) . . ?
F1 P1 F2 178.8(3) . . ?
F4 P1 F2 88.9(2) . . ?
F5 P1 F2 89.92(19) . . ?
F1 P1 F3 90.7(3) . . ?
F4 P1 F3 177.1(3) . . ?
F5 P1 F3 89.8(2) . . ?
F2 P1 F3 88.4(2) . . ?
F1 P1 F6 90.0(2) . . ?
F4 P1 F6 89.2(2) . . ?
F5 P1 F6 178.9(2) . . ?
F2 P1 F6 89.1(2) . . ?
F3 P1 F6 89.8(2) . . ?
F7 P2 F8 177.8(5) . . ?
F7 P2 F12 85.2(5) . . ?
F8 P2 F12 97.0(5) . . ?
F7 P2 F11 90.9(5) . . ?
F8 P2 F11 86.8(5) . . ?
F12 P2 F11 176.0(5) . . ?
F7 P2 F10 92.1(4) . . ?
F8 P2 F10 88.2(4) . . ?
F12 P2 F10 88.5(3) . . ?
F11 P2 F10 92.6(3) . . ?
F7 P2 F9 91.1(4) . . ?
F8 P2 F9 88.7(4) . . ?
F12 P2 F9 89.2(3) . . ?
F11 P2 F9 89.9(3) . . ?
F10 P2 F9 175.9(4) . . ?
C1 N1 C2 110.1(5) . . ?
C1 N1 C5 121.9(4) . . ?
C2 N1 C5 128.0(5) . . ?
C1 N2 C3 110.3(5) . . ?
C1 N2 C4 124.1(5) . . ?
C3 N2 C4 125.6(5) . . ?
C7 N3 C8 109.9(5) . . ?
C7 N3 C6 130.9(5) . . ?
C8 N3 C6 119.1(5) . . ?
C7 N4 C9 111.4(5) . . ?
C7 N4 C10 125.8(4) . . ?
C9 N4 C10 122.7(5) . . ?
C11 N5 C12 111.1(4) . . ?
C11 N5 C15 122.1(4) . . ?
C12 N5 C15 126.8(4) . . ?
C11 N6 C13 111.0(4) . . ?
C11 N6 C14 125.5(4) . . ?
C13 N6 C14 123.5(4) . . ?
C16 N7 C17 110.9(4) . . ?
C16 N7 C15 123.0(4) . . ?
C17 N7 C15 126.2(4) . . ?
C16 N8 C18 111.4(4) . . ?
C16 N8 C19 125.9(4) . . ?
C18 N8 C19 122.7(4) . . ?
C20 N9 C21 111.6(4) . . ?
C20 N9 C24 123.4(4) . . ?
C21 N9 C24 125.0(4) . . ?
C20 N10 C22 110.9(4) . . ?
C20 N10 C23 126.1(4) . . ?
C22 N10 C23 123.0(4) . . ?
C25 N11 C26 111.6(4) . . ?
C25 N11 C24 122.3(4) . . ?
C26 N11 C24 126.0(4) . . ?
C25 N12 C27 110.5(4) . . ?
C25 N12 C28 125.8(4) . . ?
C27 N12 C28 123.5(4) . . ?
N2 C1 N1 105.3(4) . . ?
N2 C1 Pt1 130.9(4) . . ?
N1 C1 Pt1 123.7(3) . . ?
C3 C2 N1 107.1(5) . . ?
C3 C2 H2 126.5 . . ?
N1 C2 H2 126.5 . . ?
C2 C3 N2 107.2(5) . . ?
C2 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 114.4(5) . . ?
N1 C5 H5A 108.7 . . ?
C6 C5 H5A 108.7 . . ?
N1 C5 H5B 108.7 . . ?
C6 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
N3 C6 C5 117.7(4) . . ?
N3 C6 H6A 107.9 . . ?
C5 C6 H6A 107.9 . . ?
N3 C6 H6B 107.9 . . ?
C5 C6 H6B 107.9 . . ?
H6A C6 H6B 107.2 . . ?
N3 C7 N4 104.0(4) . . ?
N3 C7 Pt1 131.2(4) . . ?
N4 C7 Pt1 124.8(3) . . ?
C9 C8 N3 108.4(5) . . ?
C9 C8 H8 125.8 . . ?
N3 C8 H8 125.8 . . ?
C8 C9 N4 106.2(5) . . ?
C8 C9 H9 126.9 . . ?
N4 C9 H9 126.9 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N6 C11 N5 103.7(4) . . ?
N6 C11 Pt2 132.9(3) . . ?
N5 C11 Pt2 123.3(3) . . ?
C13 C12 N5 106.8(4) . . ?
C13 C12 H12 126.6 . . ?
N5 C12 H12 126.6 . . ?
C12 C13 N6 107.4(4) . . ?
C12 C13 H13 126.3 . . ?
N6 C13 H13 126.3 . . ?
N6 C14 H14A 109.5 . . ?
N6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N7 C15 N5 110.2(4) . . ?
N7 C15 H15A 109.6 . . ?
N5 C15 H15A 109.6 . . ?
N7 C15 H15B 109.6 . . ?
N5 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N8 C16 N7 104.2(4) . . ?
N8 C16 Pt2 133.2(3) . . ?
N7 C16 Pt2 122.4(3) . . ?
C18 C17 N7 106.4(4) . . ?
C18 C17 H17 126.8 . . ?
N7 C17 H17 126.8 . . ?
C17 C18 N8 107.2(4) . . ?
C17 C18 H18 126.4 . . ?
N8 C18 H18 126.4 . . ?
N8 C19 H19A 109.5 . . ?
N8 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N8 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N10 C20 N9 104.1(3) . . ?
N10 C20 Pt3 133.8(3) . . ?
N9 C20 Pt3 121.9(3) . . ?
C22 C21 N9 106.1(4) . . ?
C22 C21 H21 126.9 . . ?
N9 C21 H21 126.9 . . ?
C21 C22 N10 107.3(4) . . ?
C21 C22 H22 126.3 . . ?
N10 C22 H22 126.3 . . ?
N10 C23 H23A 109.5 . . ?
N10 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N10 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N9 C24 N11 108.8(4) . . ?
N9 C24 H24A 109.9 . . ?
N11 C24 H24A 109.9 . . ?
N9 C24 H24B 109.9 . . ?
N11 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
N12 C25 N11 104.0(4) . . ?
N12 C25 Pt3 132.9(3) . . ?
N11 C25 Pt3 123.0(3) . . ?
C27 C26 N11 106.2(5) . . ?
C27 C26 H26 126.9 . . ?
N11 C26 H26 126.9 . . ?
C26 C27 N12 107.7(5) . . ?
C26 C27 H27 126.2 . . ?
N12 C27 H27 126.2 . . ?
N12 C28 H28A 109.5 . . ?
N12 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N12 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 C1 1.984(4) . ?
Pt1 C7 2.012(4) . ?
Pt1 S1 2.3569(9) . ?
Pt1 S2 2.3775(10) . ?
Pt1 Pt2 3.0424(2) . ?
Pt1 Pt3 3.1948(3) . ?
Pt2 C11 2.008(4) . ?
Pt2 C16 2.023(4) . ?
Pt2 S1 2.3776(9) . ?
Pt2 S2 2.3835(9) . ?
Pt3 C25 2.011(4) . ?
Pt3 C20 2.025(4) . ?
Pt3 S1 2.3611(9) . ?
Pt3 S2 2.3662(9) . ?
P1 F1 1.573(4) . ?
P1 F4 1.590(4) . ?
P1 F5 1.596(3) . ?
P1 F2 1.600(3) . ?
P1 F3 1.602(4) . ?
P1 F6 1.607(4) . ?
P2 F7 1.535(6) . ?
P2 F8 1.536(5) . ?
P2 F12 1.544(5) . ?
P2 F11 1.561(5) . ?
P2 F10 1.568(5) . ?
P2 F9 1.569(4) . ?
N1 C1 1.349(6) . ?
N1 C2 1.385(7) . ?
N1 C5 1.457(8) . ?
N2 C1 1.347(6) . ?
N2 C3 1.382(8) . ?
N2 C4 1.465(8) . ?
N3 C7 1.358(6) . ?
N3 C8 1.392(7) . ?
N3 C6 1.461(8) . ?
N4 C7 1.363(6) . ?
N4 C9 1.386(6) . ?
N4 C10 1.457(7) . ?
N5 C11 1.361(5) . ?
N5 C12 1.386(6) . ?
N5 C15 1.453(6) . ?
N6 C11 1.352(5) . ?
N6 C13 1.386(6) . ?
N6 C14 1.461(6) . ?
N7 C16 1.357(5) . ?
N7 C17 1.397(6) . ?
N7 C15 1.440(6) . ?
N8 C16 1.341(6) . ?
N8 C18 1.388(6) . ?
N8 C19 1.452(7) . ?
N9 C20 1.363(5) . ?
N9 C21 1.387(6) . ?
N9 C24 1.446(6) . ?
N10 C20 1.347(5) . ?
N10 C22 1.396(6) . ?
N10 C23 1.464(6) . ?
N11 C25 1.363(6) . ?
N11 C26 1.381(6) . ?
N11 C24 1.467(6) . ?
N12 C25 1.344(6) . ?
N12 C27 1.395(6) . ?
N12 C28 1.446(7) . ?
C2 C3 1.327(10) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.492(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C9 1.317(9) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 C13 1.320(8) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C17 C18 1.325(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.335(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 C27 1.326(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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
C3 N2 C1 N1 -0.1(5) . . . . ?
C4 N2 C1 N1 178.6(4) . . . . ?
C3 N2 C1 Pt1 177.6(4) . . . . ?
C4 N2 C1 Pt1 -3.6(7) . . . . ?
C2 N1 C1 N2 0.3(6) . . . . ?
C5 N1 C1 N2 -178.9(5) . . . . ?
C2 N1 C1 Pt1 -177.7(4) . . . . ?
C5 N1 C1 Pt1 3.1(7) . . . . ?
C1 N1 C2 C3 -0.3(7) . . . . ?
C5 N1 C2 C3 178.8(6) . . . . ?
N1 C2 C3 N2 0.2(7) . . . . ?
C1 N2 C3 C2 -0.1(7) . . . . ?
C4 N2 C3 C2 -178.8(5) . . . . ?
C1 N1 C5 C6 80.9(6) . . . . ?
C2 N1 C5 C6 -98.2(7) . . . . ?
C7 N3 C6 C5 -0.6(9) . . . . ?
C8 N3 C6 C5 175.9(5) . . . . ?
N1 C5 C6 N3 -63.2(7) . . . . ?
C8 N3 C7 N4 -0.7(5) . . . . ?
C6 N3 C7 N4 176.1(5) . . . . ?
C8 N3 C7 Pt1 -178.6(4) . . . . ?
C6 N3 C7 Pt1 -1.8(8) . . . . ?
C9 N4 C7 N3 0.5(5) . . . . ?
C10 N4 C7 N3 -175.9(5) . . . . ?
C9 N4 C7 Pt1 178.6(4) . . . . ?
C10 N4 C7 Pt1 2.2(7) . . . . ?
C7 N3 C8 C9 0.7(6) . . . . ?
C6 N3 C8 C9 -176.5(5) . . . . ?
N3 C8 C9 N4 -0.4(7) . . . . ?
C7 N4 C9 C8 -0.1(7) . . . . ?
C10 N4 C9 C8 176.4(5) . . . . ?
C13 N6 C11 N5 -0.2(5) . . . . ?
C14 N6 C11 N5 177.9(4) . . . . ?
C13 N6 C11 Pt2 -179.7(3) . . . . ?
C14 N6 C11 Pt2 -1.6(7) . . . . ?
C12 N5 C11 N6 -0.8(5) . . . . ?
C15 N5 C11 N6 -178.4(4) . . . . ?
C12 N5 C11 Pt2 178.8(3) . . . . ?
C15 N5 C11 Pt2 1.2(6) . . . . ?
C11 N5 C12 C13 1.4(6) . . . . ?
C15 N5 C12 C13 178.9(5) . . . . ?
N5 C12 C13 N6 -1.5(6) . . . . ?
C11 N6 C13 C12 1.1(6) . . . . ?
C14 N6 C13 C12 -177.0(4) . . . . ?
C16 N7 C15 N5 -53.5(6) . . . . ?
C17 N7 C15 N5 127.7(5) . . . . ?
C11 N5 C15 N7 49.1(6) . . . . ?
C12 N5 C15 N7 -128.2(5) . . . . ?
C18 N8 C16 N7 0.0(5) . . . . ?
C19 N8 C16 N7 -179.6(5) . . . . ?
C18 N8 C16 Pt2 174.5(4) . . . . ?
C19 N8 C16 Pt2 -5.1(8) . . . . ?
C17 N7 C16 N8 0.6(5) . . . . ?
C15 N7 C16 N8 -178.4(4) . . . . ?
C17 N7 C16 Pt2 -174.6(3) . . . . ?
C15 N7 C16 Pt2 6.4(6) . . . . ?
C16 N7 C17 C18 -1.1(6) . . . . ?
C15 N7 C17 C18 177.9(5) . . . . ?
N7 C17 C18 N8 1.0(6) . . . . ?
C16 N8 C18 C17 -0.7(6) . . . . ?
C19 N8 C18 C17 178.9(5) . . . . ?
C22 N10 C20 N9 -0.7(5) . . . . ?
C23 N10 C20 N9 180.0(4) . . . . ?
C22 N10 C20 Pt3 172.8(3) . . . . ?
C23 N10 C20 Pt3 -6.5(7) . . . . ?
C21 N9 C20 N10 1.3(5) . . . . ?
C24 N9 C20 N10 -178.7(4) . . . . ?
C21 N9 C20 Pt3 -173.2(3) . . . . ?
C24 N9 C20 Pt3 6.8(6) . . . . ?
C20 N9 C21 C22 -1.4(5) . . . . ?
C24 N9 C21 C22 178.6(4) . . . . ?
N9 C21 C22 N10 0.8(5) . . . . ?
C20 N10 C22 C21 -0.1(5) . . . . ?
C23 N10 C22 C21 179.3(4) . . . . ?
C20 N9 C24 N11 -54.4(5) . . . . ?
C21 N9 C24 N11 125.6(5) . . . . ?
C25 N11 C24 N9 49.2(5) . . . . ?
C26 N11 C24 N9 -125.2(5) . . . . ?
C27 N12 C25 N11 -0.6(5) . . . . ?
C28 N12 C25 N11 175.3(4) . . . . ?
C27 N12 C25 Pt3 -177.8(4) . . . . ?
C28 N12 C25 Pt3 -1.9(7) . . . . ?
C26 N11 C25 N12 -0.3(5) . . . . ?
C24 N11 C25 N12 -175.5(4) . . . . ?
C26 N11 C25 Pt3 177.3(3) . . . . ?
C24 N11 C25 Pt3 2.1(6) . . . . ?
C25 N11 C26 C27 1.1(6) . . . . ?
C24 N11 C26 C27 176.0(5) . . . . ?
N11 C26 C27 N12 -1.4(7) . . . . ?
C25 N12 C27 C26 1.3(7) . . . . ?
C28 N12 C27 C26 -174.7(5) . . . . ?
