#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:05:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179740 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/36/7003649.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_7003649
loop_
_publ_author_name
'Janzen, Daron E.'
'VanDerveer, Donald G.'
'Mehne, Larry F.'
'da Silva Filho, Demétrio A.'
'Brédas, Jean-Luc'
'Grant, Gregory J.'
_publ_section_title
;
 Cyclometallated Pt(ii) and Pd(ii) complexes with a trithiacrown ligand
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              1872
_journal_page_last               1882
_journal_paper_doi               10.1039/b717910c
_journal_year                    2008
_chemical_formula_moiety         '2(C27 H32 P Pt S3), 2(F6 P), C H3 N O2'
_chemical_formula_sum            'C55 H67 F12 N O2 P4 Pt2 S6'
_chemical_formula_weight         1708.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 108.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.874(6)
_cell_length_b                   11.047(2)
_cell_length_c                   21.054(4)
_cell_measurement_reflns_used    19164
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.3714
_cell_measurement_theta_min      1.9984
_cell_volume                     6137(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28143
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    4.941
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'REQAB, subroutine of CrystalClear, Rigaku/MSC, The Woodlands, TX, 1999.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.508
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0345P)²+74.4382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                5212
_reflns_number_total             6262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717910c.txt
_cod_data_source_block           ptpc9s3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7003649
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.387060(10) 0.69817(3) 0.548529(12) 0.02750(9) Uani 1 1 d . . .
S1 S 0.41245(7) 0.6901(2) 0.45242(9) 0.0356(4) Uani 1 1 d . . .
S2 S 0.38777(7) 0.90922(18) 0.54215(9) 0.0329(4) Uani 1 1 d . . .
S3 S 0.28682(8) 0.7276(2) 0.45079(10) 0.0427(5) Uani 1 1 d . . .
P1 P 0.39116(6) 0.50143(18) 0.57551(8) 0.0254(4) Uani 1 1 d . . .
P2 P 0.65549(11) 1.0142(3) 0.75598(15) 0.0642(8) Uani 1 1 d . . .
F1 F 0.6518(7) 1.0348(14) 0.8261(6) 0.231(9) Uani 1 1 d . . .
F2 F 0.6157(3) 0.9142(15) 0.7464(8) 0.234(10) Uani 1 1 d . . .
F3 F 0.6161(4) 1.1169(11) 0.7283(6) 0.169(6) Uani 1 1 d . . .
F4 F 0.6980(4) 1.1120(7) 0.7633(6) 0.129(3) Uani 1 1 d . . .
F5 F 0.6602(4) 0.9916(8) 0.6848(4) 0.120(3) Uani 1 1 d . . .
F6 F 0.6969(3) 0.9179(7) 0.7861(4) 0.096(3) Uani 1 1 d . . .
C7 C 0.3679(3) 0.7144(8) 0.6364(4) 0.0385(18) Uani 1 1 d . . .
H7A H 0.3986 0.7381 0.6735 0.046 Uiso 1 1 calc R . .
H7B H 0.3430 0.7809 0.6303 0.046 Uiso 1 1 calc R . .
C8 C 0.3462(3) 0.6033(7) 0.6571(3) 0.0291(15) Uani 1 1 d . . .
C9 C 0.3201(3) 0.6090(8) 0.7034(4) 0.0379(18) Uani 1 1 d . . .
H9A H 0.3160 0.6847 0.7224 0.046 Uiso 1 1 calc R . .
C10 C 0.3002(3) 0.5060(9) 0.7218(4) 0.043(2) Uani 1 1 d . . .
H10A H 0.2815 0.5116 0.7522 0.052 Uiso 1 1 calc R . .
C11 C 0.3071(3) 0.3947(9) 0.6965(4) 0.043(2) Uani 1 1 d . . .
H11A H 0.2938 0.3238 0.7102 0.052 Uiso 1 1 calc R . .
C12 C 0.3336(3) 0.3864(8) 0.6508(4) 0.0377(18) Uani 1 1 d . . .
H12A H 0.3384 0.3100 0.6331 0.045 Uiso 1 1 calc R . .
C13 C 0.3529(2) 0.4915(7) 0.6312(3) 0.0281(15) Uani 1 1 d . . .
C14 C 0.4306(5) 0.2200(12) 0.6205(6) 0.080(4) Uani 1 1 d . . .
H14A H 0.4021 0.2423 0.5809 0.120 Uiso 1 1 calc R . .
H14B H 0.4180 0.1994 0.6575 0.120 Uiso 1 1 calc R . .
H14C H 0.4483 0.1501 0.6099 0.120 Uiso 1 1 calc R . .
C15 C 0.4656(4) 0.3218(10) 0.6402(4) 0.053(3) Uani 1 1 d . . .
C16 C 0.5161(4) 0.2938(14) 0.6808(5) 0.073(4) Uani 1 1 d . . .
H16A H 0.5260 0.2120 0.6912 0.088 Uiso 1 1 calc R . .
C17 C 0.5497(5) 0.3833(16) 0.7042(5) 0.078(4) Uani 1 1 d . . .
H17A H 0.5828 0.3620 0.7323 0.094 Uiso 1 1 calc R . .
C18 C 0.5393(4) 0.5048(16) 0.6899(5) 0.080(4) Uani 1 1 d . . .
H18A H 0.5642 0.5658 0.7064 0.096 Uiso 1 1 calc R . .
C19 C 0.4907(3) 0.5316(12) 0.6507(4) 0.062(3) Uani 1 1 d . . .
H19A H 0.4816 0.6140 0.6406 0.074 Uiso 1 1 calc R . .
C20 C 0.4539(3) 0.4420(8) 0.6247(3) 0.0360(19) Uani 1 1 d . . .
C21 C 0.4446(3) 0.3791(10) 0.4758(5) 0.051(2) Uani 1 1 d . . .
H21A H 0.4527 0.4650 0.4848 0.077 Uiso 1 1 calc R . .
H21B H 0.4539 0.3537 0.4367 0.077 Uiso 1 1 calc R . .
H21C H 0.4637 0.3311 0.5149 0.077 Uiso 1 1 calc R . .
C22 C 0.3898(4) 0.3601(9) 0.4622(4) 0.046(2) Uani 1 1 d . . .
C23 C 0.3627(4) 0.2922(10) 0.4038(4) 0.058(3) Uani 1 1 d . . .
H23A H 0.3800 0.2605 0.3753 0.070 Uiso 1 1 calc R . .
C24 C 0.3119(4) 0.2733(11) 0.3893(5) 0.066(3) Uani 1 1 d . . .
H24A H 0.2945 0.2279 0.3504 0.079 Uiso 1 1 calc R . .
C25 C 0.2849(4) 0.3175(10) 0.4288(5) 0.063(3) Uani 1 1 d . . .
H25A H 0.2495 0.3033 0.4170 0.076 Uiso 1 1 calc R . .
C26 C 0.3097(3) 0.3818(8) 0.4850(4) 0.046(2) Uani 1 1 d . . .
H26A H 0.2915 0.4126 0.5126 0.055 Uiso 1 1 calc R . .
C27 C 0.3636(3) 0.4034(7) 0.5030(4) 0.0354(17) Uani 1 1 d . . .
C1 C 0.4394(4) 0.8397(10) 0.4562(6) 0.066(3) Uani 1 1 d . . .
H1A H 0.4733 0.8391 0.4910 0.079 Uiso 1 1 calc R . .
H1B H 0.4446 0.8562 0.4127 0.079 Uiso 1 1 calc R . .
C2 C 0.4098(4) 0.9413(9) 0.4710(5) 0.059(3) Uani 1 1 d . . .
H2A H 0.3802 0.9578 0.4309 0.071 Uiso 1 1 calc R . .
H2B H 0.4312 1.0149 0.4808 0.071 Uiso 1 1 calc R . .
C3 C 0.3211(3) 0.9538(8) 0.5092(4) 0.043(2) Uani 1 1 d . . .
H3A H 0.3059 0.9415 0.5452 0.052 Uiso 1 1 calc R . .
H3B H 0.3198 1.0416 0.4995 0.052 Uiso 1 1 calc R . .
C4 C 0.2881(3) 0.8899(9) 0.4470(5) 0.050(2) Uani 1 1 d . . .
H4A H 0.2998 0.9132 0.4090 0.060 Uiso 1 1 calc R . .
H4B H 0.2530 0.9201 0.4369 0.060 Uiso 1 1 calc R . .
C5 C 0.3075(4) 0.6738(13) 0.3820(5) 0.072(4) Uani 1 1 d . . .
H5A H 0.3053 0.5843 0.3818 0.086 Uiso 1 1 calc R . .
H5B H 0.2823 0.7023 0.3398 0.086 Uiso 1 1 calc R . .
C6 C 0.3567(3) 0.7046(12) 0.3788(4) 0.061(3) Uani 1 1 d . . .
H6A H 0.3551 0.7898 0.3636 0.073 Uiso 1 1 calc R . .
H6B H 0.3625 0.6543 0.3430 0.073 Uiso 1 1 calc R . .
O2 O 0.5106(7) 0.962(2) 0.6210(12) 0.104(5) Uani 0.50 1 d P A -1
N1 N 0.5152(6) 0.8873(18) 0.6648(14) 0.081(7) Uani 0.50 1 d P A -1
O1 O 0.5331(7) 0.793(2) 0.6629(12) 0.104(5) Uani 0.50 1 d P A -1
C28 C 0.5024(11) 0.921(3) 0.7242(13) 0.087(8) Uani 0.50 1 d P A -1
H28A H 0.5034 0.8486 0.7517 0.130 Uiso 0.50 1 calc PR A -1
H28B H 0.4682 0.9556 0.7106 0.130 Uiso 0.50 1 calc PR A -1
H28C H 0.5268 0.9805 0.7503 0.130 Uiso 0.50 1 calc PR A -1
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'
N N 0.0061 0.0033 '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
C7 Pt1 P1 82.3(2) . . ?
C7 Pt1 S2 88.5(2) . . ?
P1 Pt1 S2 169.23(7) . . ?
C7 Pt1 S1 176.3(2) . . ?
P1 Pt1 S1 100.17(7) . . ?
S2 Pt1 S1 88.73(7) . . ?
C1 S1 C6 100.8(6) . . ?
C1 S1 Pt1 99.4(4) . . ?
C6 S1 Pt1 108.7(3) . . ?
C2 S2 C3 101.9(5) . . ?
C2 S2 Pt1 104.6(3) . . ?
C3 S2 Pt1 105.3(3) . . ?
C4 S3 C5 105.9(6) . . ?
C13 P1 C27 109.0(4) . . ?
C13 P1 C20 105.2(3) . . ?
C27 P1 C20 109.0(4) . . ?
C13 P1 Pt1 103.2(3) . . ?
C27 P1 Pt1 112.9(3) . . ?
C20 P1 Pt1 116.7(3) . . ?
F1 P2 F2 87.9(9) . . ?
F1 P2 F6 88.9(5) . . ?
F2 P2 F6 88.3(5) . . ?
F1 P2 F3 89.7(6) . . ?
F2 P2 F3 94.8(7) . . ?
F6 P2 F3 176.6(7) . . ?
F1 P2 F5 178.9(6) . . ?
F2 P2 F5 92.2(9) . . ?
F6 P2 F5 90.0(5) . . ?
F3 P2 F5 91.4(6) . . ?
F1 P2 F4 95.0(9) . . ?
F2 P2 F4 176.4(9) . . ?
F6 P2 F4 89.6(5) . . ?
F3 P2 F4 87.4(6) . . ?
F5 P2 F4 84.8(6) . . ?
C8 C7 Pt1 115.5(5) . . ?
C8 C7 H7A 108.4 . . ?
Pt1 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
Pt1 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
C13 C8 C9 118.8(7) . . ?
C13 C8 C7 120.0(6) . . ?
C9 C8 C7 121.3(7) . . ?
C10 C9 C8 120.6(8) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C9 C10 C11 120.7(7) . . ?
C9 C10 H10A 119.6 . . ?
C11 C10 H10A 119.6 . . ?
C10 C11 C12 119.8(8) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C11 C12 C13 119.4(8) . . ?
C11 C12 H12A 120.3 . . ?
C13 C12 H12A 120.3 . . ?
C8 C13 C12 120.7(7) . . ?
C8 C13 P1 112.3(5) . . ?
C12 C13 P1 127.0(6) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 117.6(11) . . ?
C20 C15 C14 126.0(8) . . ?
C16 C15 C14 116.4(11) . . ?
C17 C16 C15 119.9(13) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
C16 C17 C18 124.1(11) . . ?
C16 C17 H17A 117.9 . . ?
C18 C17 H17A 117.9 . . ?
C19 C18 C17 115.9(13) . . ?
C19 C18 H18A 122.0 . . ?
C17 C18 H18A 122.0 . . ?
C18 C19 C20 122.5(13) . . ?
C18 C19 H19A 118.7 . . ?
C20 C19 H19A 118.7 . . ?
C15 C20 C19 119.9(8) . . ?
C15 C20 P1 125.8(7) . . ?
C19 C20 P1 114.2(7) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 118.5(9) . . ?
C27 C22 C21 123.6(8) . . ?
C23 C22 C21 117.9(8) . . ?
C24 C23 C22 119.6(10) . . ?
C24 C23 H23A 120.2 . . ?
C22 C23 H23A 120.2 . . ?
C23 C24 C25 122.7(10) . . ?
C23 C24 H24A 118.7 . . ?
C25 C24 H24A 118.7 . . ?
C26 C25 C24 119.0(9) . . ?
C26 C25 H25A 120.5 . . ?
C24 C25 H25A 120.5 . . ?
C25 C26 C27 120.5(9) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
C22 C27 C26 119.6(8) . . ?
C22 C27 P1 124.1(6) . . ?
C26 C27 P1 116.0(6) . . ?
C2 C1 S1 116.7(7) . . ?
C2 C1 H1A 108.1 . . ?
S1 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
S1 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C1 C2 S2 112.5(7) . . ?
C1 C2 H2A 109.1 . . ?
S2 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
S2 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 S2 117.6(6) . . ?
C4 C3 H3A 107.9 . . ?
S2 C3 H3A 107.9 . . ?
C4 C3 H3B 107.9 . . ?
S2 C3 H3B 107.9 . . ?
H3A C3 H3B 107.2 . . ?
C3 C4 S3 116.3(6) . . ?
C3 C4 H4A 108.2 . . ?
S3 C4 H4A 108.2 . . ?
C3 C4 H4B 108.2 . . ?
S3 C4 H4B 108.2 . . ?
H4A C4 H4B 107.4 . . ?
C6 C5 S3 120.8(7) . . ?
C6 C5 H5A 107.1 . . ?
S3 C5 H5A 107.1 . . ?
C6 C5 H5B 107.1 . . ?
S3 C5 H5B 107.1 . . ?
H5A C5 H5B 106.8 . . ?
C5 C6 S1 120.4(7) . . ?
C5 C6 H6A 107.2 . . ?
S1 C6 H6A 107.2 . . ?
C5 C6 H6B 107.2 . . ?
S1 C6 H6B 107.2 . . ?
H6A C6 H6B 106.9 . . ?
O1 N1 O2 122(3) . . ?
O1 N1 C28 119(3) . . ?
O2 N1 C28 119(2) . . ?
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 C7 2.093(7) . ?
Pt1 P1 2.240(2) . ?
Pt1 S2 2.336(2) . ?
Pt1 S1 2.3509(18) . ?
S1 C1 1.806(11) . ?
S1 C6 1.814(9) . ?
S2 C2 1.828(10) . ?
S2 C3 1.828(8) . ?
S3 C4 1.795(10) . ?
S3 C5 1.824(9) . ?
P1 C13 1.825(7) . ?
P1 C27 1.827(8) . ?
P1 C20 1.843(7) . ?
P2 F1 1.529(10) . ?
P2 F2 1.532(12) . ?
P2 F6 1.547(6) . ?
P2 F3 1.555(8) . ?
P2 F5 1.567(8) . ?
P2 F4 1.574(10) . ?
C7 C8 1.493(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.387(11) . ?
C8 C9 1.394(10) . ?
C9 C10 1.374(12) . ?
C9 H9A 0.9500 . ?
C10 C11 1.378(13) . ?
C10 H10A 0.9500 . ?
C11 C12 1.390(11) . ?
C11 H11A 0.9500 . ?
C12 C13 1.397(11) . ?
C12 H12A 0.9500 . ?
C14 C15 1.458(17) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.381(13) . ?
C15 C16 1.425(14) . ?
C16 C17 1.342(19) . ?
C16 H16A 0.9500 . ?
C17 C18 1.39(2) . ?
C17 H17A 0.9500 . ?
C18 C19 1.372(14) . ?
C18 H18A 0.9500 . ?
C19 C20 1.403(13) . ?
C19 H19A 0.9500 . ?
C21 C22 1.475(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.380(12) . ?
C22 C23 1.431(13) . ?
C23 C24 1.365(14) . ?
C23 H23A 0.9500 . ?
C24 C25 1.378(15) . ?
C24 H24A 0.9500 . ?
C25 C26 1.362(12) . ?
C25 H25A 0.9500 . ?
C26 C27 1.445(12) . ?
C26 H26A 0.9500 . ?
C1 C2 1.484(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.511(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.436(13) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O2 N1 1.21(3) . ?
N1 O1 1.16(3) . ?
N1 C28 1.45(3) . ?
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
P1 Pt1 S1 C1 -152.4(4) . . . . ?
S2 Pt1 S1 C1 21.5(4) . . . . ?
P1 Pt1 S1 C6 102.7(5) . . . . ?
S2 Pt1 S1 C6 -83.4(5) . . . . ?
C7 Pt1 S2 C2 174.9(4) . . . . ?
P1 Pt1 S2 C2 143.4(5) . . . . ?
S1 Pt1 S2 C2 -2.6(4) . . . . ?
C7 Pt1 S2 C3 -78.1(4) . . . . ?
P1 Pt1 S2 C3 -109.6(4) . . . . ?
S1 Pt1 S2 C3 104.4(3) . . . . ?
C7 Pt1 P1 C13 20.9(3) . . . . ?
S2 Pt1 P1 C13 52.7(4) . . . . ?
S1 Pt1 P1 C13 -161.9(2) . . . . ?
C7 Pt1 P1 C27 138.5(4) . . . . ?
S2 Pt1 P1 C27 170.3(4) . . . . ?
S1 Pt1 P1 C27 -44.3(3) . . . . ?
C7 Pt1 P1 C20 -93.9(3) . . . . ?
S2 Pt1 P1 C20 -62.1(4) . . . . ?
S1 Pt1 P1 C20 83.2(3) . . . . ?
P1 Pt1 C7 C8 -23.4(5) . . . . ?
S2 Pt1 C7 C8 162.3(6) . . . . ?
Pt1 C7 C8 C13 18.2(9) . . . . ?
Pt1 C7 C8 C9 -163.3(6) . . . . ?
C13 C8 C9 C10 -1.7(11) . . . . ?
C7 C8 C9 C10 179.8(7) . . . . ?
C8 C9 C10 C11 2.1(12) . . . . ?
C9 C10 C11 C12 -1.3(12) . . . . ?
C10 C11 C12 C13 0.1(11) . . . . ?
C9 C8 C13 C12 0.5(10) . . . . ?
C7 C8 C13 C12 179.0(7) . . . . ?
C9 C8 C13 P1 -176.6(5) . . . . ?
C7 C8 C13 P1 2.0(8) . . . . ?
C11 C12 C13 C8 0.3(11) . . . . ?
C11 C12 C13 P1 176.9(6) . . . . ?
C27 P1 C13 C8 -138.8(5) . . . . ?
C20 P1 C13 C8 104.3(6) . . . . ?
Pt1 P1 C13 C8 -18.5(5) . . . . ?
C27 P1 C13 C12 44.4(7) . . . . ?
C20 P1 C13 C12 -72.5(7) . . . . ?
Pt1 P1 C13 C12 164.7(6) . . . . ?
C20 C15 C16 C17 2.2(12) . . . . ?
C14 C15 C16 C17 -176.1(9) . . . . ?
C15 C16 C17 C18 -2.0(15) . . . . ?
C16 C17 C18 C19 1.7(15) . . . . ?
C17 C18 C19 C20 -1.6(13) . . . . ?
C16 C15 C20 C19 -2.1(11) . . . . ?
C14 C15 C20 C19 176.0(9) . . . . ?
C16 C15 C20 P1 -178.1(6) . . . . ?
C14 C15 C20 P1 0.0(13) . . . . ?
C18 C19 C20 C15 2.0(12) . . . . ?
C18 C19 C20 P1 178.4(7) . . . . ?
C13 P1 C20 C15 73.7(7) . . . . ?
C27 P1 C20 C15 -43.2(8) . . . . ?
Pt1 P1 C20 C15 -172.6(6) . . . . ?
C13 P1 C20 C19 -102.5(6) . . . . ?
C27 P1 C20 C19 140.7(6) . . . . ?
Pt1 P1 C20 C19 11.2(6) . . . . ?
C27 C22 C23 C24 0.9(15) . . . . ?
C21 C22 C23 C24 -179.6(10) . . . . ?
C22 C23 C24 C25 0.2(18) . . . . ?
C23 C24 C25 C26 -0.6(19) . . . . ?
C24 C25 C26 C27 0.0(16) . . . . ?
C23 C22 C27 C26 -1.4(13) . . . . ?
C21 C22 C27 C26 179.1(9) . . . . ?
C23 C22 C27 P1 -174.9(7) . . . . ?
C21 C22 C27 P1 5.5(13) . . . . ?
C25 C26 C27 C22 1.0(13) . . . . ?
C25 C26 C27 P1 175.1(8) . . . . ?
C13 P1 C27 C22 -159.3(7) . . . . ?
C20 P1 C27 C22 -45.0(8) . . . . ?
Pt1 P1 C27 C22 86.6(7) . . . . ?
C13 P1 C27 C26 26.9(7) . . . . ?
C20 P1 C27 C26 141.3(6) . . . . ?
Pt1 P1 C27 C26 -87.2(6) . . . . ?
C6 S1 C1 C2 66.4(10) . . . . ?
Pt1 S1 C1 C2 -44.8(10) . . . . ?
S1 C1 C2 S2 47.5(11) . . . . ?
C3 S2 C2 C1 -132.5(8) . . . . ?
Pt1 S2 C2 C1 -23.0(9) . . . . ?
C2 S2 C3 C4 59.2(8) . . . . ?
Pt1 S2 C3 C4 -49.7(7) . . . . ?
S2 C3 C4 S3 54.8(9) . . . . ?
C5 S3 C4 C3 -122.2(7) . . . . ?
C4 S3 C5 C6 60.0(12) . . . . ?
S3 C5 C6 S1 46.8(15) . . . . ?
C1 S1 C6 C5 -127.1(11) . . . . ?
Pt1 S1 C6 C5 -23.2(11) . . . . ?
