#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:28:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179724 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/24/7002498.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_7002498
loop_
_publ_author_name
'Siemeling, Ulrich'
'Bruhn, Clemens'
'Bretthauer, Frauke'
'Borg, Marta'
'Träger, Frank'
'Vogel, Florian'
'Azzam, Waleed'
'Badin, Mihaela'
'Strunskus, Thomas'
'Wöll, Christof'
_publ_section_title
;
 Photoresponsive SAMs on gold fabricated from azobenzene-functionalised
 asparagusic acid derivatives
;
_journal_issue                   40
_journal_name_full               'Dalton Transactions'
_journal_page_first              8593
_journal_page_last               8604
_journal_paper_doi               10.1039/b905025f
_journal_year                    2009
_chemical_formula_moiety         '2(C45 H44 O4 P2 Pt S2), C6 H6'
_chemical_formula_sum            'C96 H94 O8 P4 Pt2 S4'
_chemical_formula_weight         2018.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 118.562(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.7209(16)
_cell_length_b                   15.7228(7)
_cell_length_c                   29.671(2)
_cell_measurement_reflns_used    16046
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.84
_cell_measurement_theta_min      1.56
_cell_volume                     8899.9(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      ' 180 frames, detector distance = 130 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1619
_diffrn_reflns_av_sigmaI/netI    0.1819
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            59875
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         1.51
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           30
_diffrn_source_power             1.50
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.361
_exptl_absorpt_correction_T_max  0.5290
_exptl_absorpt_correction_T_min  0.3804
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-red ver 1.31 (Stoe & Cie. 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4056
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.779
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.773
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         16484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.773
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.0540
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                7063
_reflns_number_total             16484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905025f.txt
_cod_data_source_block           i0197
_cod_original_cell_volume        8899.9(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7002498
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
C1 C 0.5079(5) 0.5742(7) 0.8347(5) 0.056(3) Uani 1 1 d . . .
H1B H 0.4877 0.5278 0.8103 0.067 Uiso 1 1 calc R . .
H1A H 0.5459 0.5509 0.8659 0.067 Uiso 1 1 calc R . .
C2 C 0.4521(6) 0.6093(9) 0.8468(4) 0.054(3) Uani 1 1 d . . .
C3 C 0.4061(6) 0.6757(7) 0.8067(4) 0.052(3) Uani 1 1 d . . .
H3B H 0.4339 0.7266 0.8119 0.063 Uiso 1 1 calc R . .
H3A H 0.3677 0.6905 0.8131 0.063 Uiso 1 1 calc R . .
C4 C 0.4070(7) 0.5329(10) 0.8472(5) 0.062(4) Uani 1 1 d . . .
C5 C 0.3122(8) 0.4999(10) 0.8608(6) 0.101(5) Uani 1 1 d . . .
H5A H 0.3379 0.4549 0.8849 0.121 Uiso 1 1 calc R . .
H5B H 0.2844 0.4754 0.8270 0.121 Uiso 1 1 calc R . .
C6 C 0.2663(8) 0.5476(11) 0.8778(8) 0.134(7) Uani 1 1 d . . .
H6A H 0.2950 0.5723 0.9110 0.161 Uiso 1 1 calc R . .
H6B H 0.2333 0.5090 0.8796 0.161 Uiso 1 1 calc R . .
H6C H 0.2414 0.5918 0.8535 0.161 Uiso 1 1 calc R . .
C7 C 0.4851(7) 0.6492(10) 0.8995(6) 0.063(4) Uani 1 1 d . . .
C8 C 0.5477(10) 0.6112(14) 0.9884(6) 0.126(7) Uani 1 1 d . . .
H8B H 0.5676 0.6679 0.9939 0.152 Uiso 1 1 calc R . .
H8A H 0.5849 0.5717 1.0090 0.152 Uiso 1 1 calc R . .
C9 C 0.4925(13) 0.608(2) 1.0045(10) 0.268(16) Uani 1 1 d . . .
H9C H 0.4712 0.5531 0.9974 0.321 Uiso 1 1 calc R . .
H9B H 0.4575 0.6506 0.9858 0.321 Uiso 1 1 calc R . .
H9A H 0.5132 0.6199 1.0406 0.321 Uiso 1 1 calc R . .
C10 C 0.3721(5) 0.7306(7) 0.5961(4) 0.045(3) Uani 1 1 d . . .
C11 C 0.4208(6) 0.7952(8) 0.6171(5) 0.061(3) Uani 1 1 d . . .
H11A H 0.4567 0.7909 0.6507 0.073 Uiso 1 1 calc R . .
C12 C 0.4163(7) 0.8665(9) 0.5881(6) 0.078(4) Uani 1 1 d . . .
H12A H 0.4504 0.9086 0.6016 0.093 Uiso 1 1 calc R . .
C13 C 0.3622(8) 0.8745(9) 0.5402(7) 0.082(5) Uani 1 1 d . . .
H13A H 0.3592 0.9232 0.5215 0.098 Uiso 1 1 calc R . .
C14 C 0.3115(7) 0.8133(9) 0.5183(6) 0.082(4) Uani 1 1 d . . .
H14A H 0.2744 0.8191 0.4852 0.099 Uiso 1 1 calc R . .
C15 C 0.3184(6) 0.7428(8) 0.5478(5) 0.067(3) Uani 1 1 d . . .
H15A H 0.2843 0.7008 0.5339 0.080 Uiso 1 1 calc R . .
C16 C 0.3889(5) 0.5434(8) 0.6050(5) 0.050(3) Uani 1 1 d . . .
C17 C 0.3737(6) 0.5374(9) 0.5553(5) 0.068(3) Uani 1 1 d . . .
H17A H 0.3545 0.5835 0.5333 0.082 Uiso 1 1 calc R . .
C18 C 0.3870(8) 0.4621(10) 0.5372(6) 0.094(5) Uani 1 1 d . . .
H18A H 0.3756 0.4583 0.5028 0.113 Uiso 1 1 calc R . .
C19 C 0.4154(8) 0.3954(11) 0.5673(7) 0.093(5) Uani 1 1 d . . .
H19A H 0.4264 0.3469 0.5546 0.111 Uiso 1 1 calc R . .
C20 C 0.4285(7) 0.3981(10) 0.6174(7) 0.082(4) Uani 1 1 d . . .
H20A H 0.4457 0.3502 0.6382 0.099 Uiso 1 1 calc R . .
C21 C 0.4162(6) 0.4713(8) 0.6368(6) 0.069(4) Uani 1 1 d . . .
H21A H 0.4258 0.4735 0.6708 0.083 Uiso 1 1 calc R . .
C22 C 0.2853(5) 0.6308(8) 0.6210(4) 0.052(3) Uani 1 1 d . . .
C23 C 0.2531(6) 0.7042(8) 0.6267(5) 0.062(3) Uani 1 1 d . . .
H23A H 0.2784 0.7544 0.6386 0.075 Uiso 1 1 calc R . .
C24 C 0.1830(7) 0.7009(11) 0.6144(6) 0.082(4) Uani 1 1 d . . .
H24A H 0.1605 0.7501 0.6163 0.098 Uiso 1 1 calc R . .
C25 C 0.1475(7) 0.6281(14) 0.5998(6) 0.097(6) Uani 1 1 d . . .
H25A H 0.1008 0.6268 0.5925 0.117 Uiso 1 1 calc R . .
C26 C 0.1785(7) 0.5554(11) 0.5955(6) 0.086(5) Uani 1 1 d . . .
H26A H 0.1533 0.5048 0.5858 0.103 Uiso 1 1 calc R . .
C27 C 0.2484(6) 0.5573(8) 0.6057(5) 0.068(4) Uani 1 1 d . . .
H27A H 0.2695 0.5082 0.6020 0.082 Uiso 1 1 calc R . .
C28 C 0.5610(5) 0.6620(8) 0.6511(5) 0.048(3) Uani 1 1 d . . .
C29 C 0.5366(5) 0.5980(10) 0.6144(5) 0.059(3) Uani 1 1 d . . .
H29A H 0.5240 0.5458 0.6223 0.071 Uiso 1 1 calc R . .
C30 C 0.5305(7) 0.6110(10) 0.5646(6) 0.074(4) Uani 1 1 d . . .
H30A H 0.5103 0.5701 0.5389 0.089 Uiso 1 1 calc R . .
C31 C 0.5558(9) 0.6863(12) 0.5561(7) 0.102(5) Uani 1 1 d . . .
H31A H 0.5563 0.6948 0.5252 0.122 Uiso 1 1 calc R . .
C32 C 0.5802(9) 0.7489(11) 0.5927(7) 0.112(6) Uani 1 1 d . . .
H32A H 0.5952 0.8002 0.5856 0.134 Uiso 1 1 calc R . .
C33 C 0.5833(7) 0.7379(9) 0.6401(5) 0.074(4) Uani 1 1 d . . .
H33A H 0.6002 0.7812 0.6644 0.088 Uiso 1 1 calc R . .
C34 C 0.6268(6) 0.7177(8) 0.7546(5) 0.055(3) Uani 1 1 d . . .
C35 C 0.6055(7) 0.7986(11) 0.7552(5) 0.080(4) Uani 1 1 d . . .
H35A H 0.5584 0.8131 0.7359 0.096 Uiso 1 1 calc R . .
C36 C 0.6544(9) 0.8599(11) 0.7848(8) 0.106(6) Uani 1 1 d . . .
H36A H 0.6393 0.9153 0.7846 0.128 Uiso 1 1 calc R . .
C37 C 0.7226(11) 0.8418(13) 0.8136(8) 0.112(6) Uani 1 1 d . . .
H37A H 0.7546 0.8839 0.8325 0.135 Uiso 1 1 calc R . .
C38 C 0.7423(8) 0.7649(13) 0.8144(7) 0.114(6) Uani 1 1 d . . .
H38A H 0.7893 0.7515 0.8354 0.137 Uiso 1 1 calc R . .
C39 C 0.6968(6) 0.7005(9) 0.7852(6) 0.081(4) Uani 1 1 d . . .
H39A H 0.7138 0.6458 0.7864 0.098 Uiso 1 1 calc R . .
C40 C 0.6013(5) 0.5359(8) 0.7274(4) 0.053(3) Uani 1 1 d . . .
C41 C 0.5793(6) 0.4735(8) 0.7503(5) 0.058(3) Uani 1 1 d . . .
H41A H 0.5444 0.4864 0.7589 0.069 Uiso 1 1 calc R . .
C42 C 0.6080(6) 0.3942(9) 0.7602(6) 0.069(4) Uani 1 1 d . . .
H42A H 0.5914 0.3532 0.7743 0.083 Uiso 1 1 calc R . .
C43 C 0.6615(7) 0.3742(8) 0.7497(5) 0.068(3) Uani 1 1 d . . .
H43A H 0.6812 0.3201 0.7568 0.082 Uiso 1 1 calc R . .
C44 C 0.6858(7) 0.4354(9) 0.7284(5) 0.073(4) Uani 1 1 d . . .
H44A H 0.7220 0.4225 0.7212 0.087 Uiso 1 1 calc R . .
C45 C 0.6563(6) 0.5150(8) 0.7179(5) 0.060(3) Uani 1 1 d . . .
H45A H 0.6735 0.5559 0.7041 0.072 Uiso 1 1 calc R . .
C46 C -0.0149(7) 0.4612(9) 0.8291(5) 0.084(4) Uani 1 1 d . . .
H46B H 0.0203 0.4886 0.8600 0.100 Uiso 1 1 calc R . .
H46A H -0.0398 0.5054 0.8041 0.100 Uiso 1 1 calc R . .
C47 C -0.0678(7) 0.4139(9) 0.8419(5) 0.063(4) Uani 1 1 d . . .
C48 C -0.1131(6) 0.3561(8) 0.7964(5) 0.061(3) Uani 1 1 d . . .
H48B H -0.1537 0.3403 0.8000 0.074 Uiso 1 1 calc R . .
H48A H -0.0866 0.3044 0.8006 0.074 Uiso 1 1 calc R . .
C49 C -0.1171(8) 0.4825(10) 0.8451(5) 0.077(4) Uani 1 1 d . . .
C50 C -0.2115(9) 0.4979(10) 0.8663(6) 0.103(5) Uani 1 1 d . . .
H50A H -0.1891 0.5497 0.8846 0.123 Uiso 1 1 calc R . .
H50B H -0.2487 0.5137 0.8326 0.123 Uiso 1 1 calc R . .
C51 C -0.2407(9) 0.4535(11) 0.8937(8) 0.131(7) Uani 1 1 d . . .
H51A H -0.2679 0.4922 0.9021 0.157 Uiso 1 1 calc R . .
H51B H -0.2035 0.4301 0.9247 0.157 Uiso 1 1 calc R . .
H51C H -0.2702 0.4083 0.8727 0.157 Uiso 1 1 calc R . .
C52 C -0.0312(6) 0.3645(11) 0.8926(5) 0.061(4) Uani 1 1 d . . .
C53 C 0.0369(12) 0.3850(18) 0.9807(9) 0.176(11) Uani 1 1 d . . .
H53B H 0.0193 0.4131 1.0014 0.212 Uiso 1 1 calc R . .
H53A H 0.0234 0.3256 0.9782 0.212 Uiso 1 1 calc R . .
C54 C 0.1001(16) 0.388(2) 1.0042(11) 0.33(3) Uani 1 1 d . . .
H54A H 0.1171 0.3482 1.0322 0.393 Uiso 1 1 calc R . .
H54B H 0.1147 0.4443 1.0174 0.393 Uiso 1 1 calc R . .
H54C H 0.1189 0.3736 0.9817 0.393 Uiso 1 1 calc R . .
C55 C -0.1209(5) 0.2956(7) 0.5979(5) 0.049(3) Uani 1 1 d . . .
C56 C -0.1107(6) 0.2180(9) 0.6238(5) 0.072(4) Uani 1 1 d . . .
H56A H -0.1068 0.2174 0.6564 0.087 Uiso 1 1 calc R . .
C57 C -0.1063(6) 0.1441(10) 0.6023(6) 0.080(4) Uani 1 1 d . . .
H57A H -0.0986 0.0943 0.6212 0.095 Uiso 1 1 calc R . .
C58 C -0.1127(8) 0.1385(11) 0.5550(8) 0.092(5) Uani 1 1 d . . .
H58A H -0.1117 0.0865 0.5404 0.111 Uiso 1 1 calc R . .
C59 C -0.1207(6) 0.2144(11) 0.5295(6) 0.084(4) Uani 1 1 d . . .
H59A H -0.1225 0.2127 0.4975 0.100 Uiso 1 1 calc R . .
C60 C -0.1263(5) 0.2936(8) 0.5484(4) 0.055(3) Uani 1 1 d . . .
H60A H -0.1332 0.3431 0.5294 0.066 Uiso 1 1 calc R . .
C61 C -0.2219(6) 0.3879(9) 0.6132(5) 0.060(3) Uani 1 1 d . . .
C62 C -0.2558(6) 0.4656(9) 0.6113(5) 0.069(4) Uani 1 1 d . . .
H62A H -0.2319 0.5168 0.6168 0.083 Uiso 1 1 calc R . .
C63 C -0.3249(8) 0.4645(12) 0.6012(7) 0.099(5) Uani 1 1 d . . .
H63A H -0.3478 0.5154 0.5993 0.119 Uiso 1 1 calc R . .
C64 C -0.3596(8) 0.3889(16) 0.5940(7) 0.109(6) Uani 1 1 d . . .
H64A H -0.4064 0.3895 0.5864 0.131 Uiso 1 1 calc R . .
C65 C -0.3284(8) 0.3148(13) 0.5977(7) 0.112(6) Uani 1 1 d . . .
H65A H -0.3520 0.2641 0.5949 0.134 Uiso 1 1 calc R . .
C66 C -0.2586(6) 0.3136(9) 0.6057(6) 0.079(4) Uani 1 1 d . . .
H66A H -0.2376 0.2620 0.6059 0.095 Uiso 1 1 calc R . .
C67 C -0.1267(6) 0.4848(8) 0.5963(5) 0.055(3) Uani 1 1 d . . .
C68 C -0.0819(6) 0.5493(8) 0.6234(6) 0.066(4) Uani 1 1 d . . .
H68A H -0.0538 0.5447 0.6587 0.080 Uiso 1 1 calc R . .
C69 C -0.0786(8) 0.6232(11) 0.5973(8) 0.097(5) Uani 1 1 d . . .
H69A H -0.0472 0.6665 0.6152 0.116 Uiso 1 1 calc R . .
C70 C -0.1215(11) 0.6303(11) 0.5463(9) 0.113(6) Uani 1 1 d . . .
H70A H -0.1197 0.6793 0.5294 0.135 Uiso 1 1 calc R . .
C71 C -0.1675(11) 0.5673(12) 0.5189(7) 0.119(6) Uani 1 1 d . . .
H71A H -0.1966 0.5740 0.4839 0.143 Uiso 1 1 calc R . .
C72 C -0.1711(8) 0.4948(9) 0.5424(5) 0.080(4) Uani 1 1 d . . .
H72A H -0.2023 0.4519 0.5235 0.096 Uiso 1 1 calc R . .
C73 C 0.0473(5) 0.3596(9) 0.6473(4) 0.046(3) Uani 1 1 d . . .
C74 C 0.0332(6) 0.4221(9) 0.6110(6) 0.068(4) Uani 1 1 d . . .
H74A H 0.0259 0.4776 0.6181 0.082 Uiso 1 1 calc R . .
C75 C 0.0296(7) 0.4035(13) 0.5631(6) 0.089(5) Uani 1 1 d . . .
H75A H 0.0201 0.4459 0.5388 0.107 Uiso 1 1 calc R . .
C76 C 0.0403(8) 0.3229(13) 0.5538(7) 0.094(5) Uani 1 1 d . . .
H76A H 0.0386 0.3103 0.5226 0.113 Uiso 1 1 calc R . .
C77 C 0.0535(7) 0.2583(10) 0.5882(7) 0.086(4) Uani 1 1 d . . .
H77A H 0.0603 0.2030 0.5803 0.104 Uiso 1 1 calc R . .
C78 C 0.0568(6) 0.2765(10) 0.6350(5) 0.067(4) Uani 1 1 d . . .
H78A H 0.0655 0.2329 0.6584 0.081 Uiso 1 1 calc R . .
C79 C 0.1087(5) 0.3002(7) 0.7490(4) 0.054(3) Uani 1 1 d . . .
C80 C 0.0788(7) 0.2254(8) 0.7514(6) 0.079(4) Uani 1 1 d . . .
H80A H 0.0303 0.2204 0.7356 0.095 Uiso 1 1 calc R . .
C81 C 0.1199(9) 0.1586(10) 0.7767(6) 0.094(5) Uani 1 1 d . . .
H81A H 0.0982 0.1078 0.7773 0.113 Uiso 1 1 calc R . .
C82 C 0.1893(10) 0.1611(12) 0.8009(8) 0.116(7) Uani 1 1 d . . .
H82A H 0.2159 0.1130 0.8166 0.139 Uiso 1 1 calc R . .
C83 C 0.2205(9) 0.2380(13) 0.8018(8) 0.128(7) Uani 1 1 d . . .
H83A H 0.2689 0.2440 0.8207 0.153 Uiso 1 1 calc R . .
C84 C 0.1789(7) 0.3069(10) 0.7743(6) 0.094(5) Uani 1 1 d . . .
H84A H 0.2001 0.3579 0.7734 0.113 Uiso 1 1 calc R . .
C85 C 0.1006(6) 0.4862(8) 0.7249(5) 0.056(3) Uani 1 1 d . . .
C86 C 0.0814(6) 0.5542(8) 0.7442(5) 0.065(4) Uani 1 1 d . . .
H86A H 0.0449 0.5483 0.7519 0.078 Uiso 1 1 calc R . .
C87 C 0.1154(8) 0.6318(8) 0.7522(6) 0.077(4) Uani 1 1 d . . .
H87A H 0.0999 0.6791 0.7628 0.093 Uiso 1 1 calc R . .
C88 C 0.1736(7) 0.6370(9) 0.7441(5) 0.074(4) Uani 1 1 d . . .
H88A H 0.1984 0.6878 0.7509 0.089 Uiso 1 1 calc R . .
C89 C 0.1940(6) 0.5717(8) 0.7269(5) 0.067(4) Uani 1 1 d . . .
H89A H 0.2330 0.5768 0.7220 0.080 Uiso 1 1 calc R . .
C90 C 0.1573(6) 0.4943(8) 0.7158(5) 0.064(4) Uani 1 1 d . . .
H90A H 0.1708 0.4490 0.7024 0.077 Uiso 1 1 calc R . .
C91 C 0.2279(10) 0.2847(14) 0.9378(7) 0.219(11) Uiso 1 1 d G . .
H91 H 0.2075 0.2505 0.9087 0.263 Uiso 1 1 calc R . .
C92 C 0.2123(9) 0.3710(16) 0.9339(7) 0.220(11) Uiso 1 1 d G . .
H92 H 0.1815 0.3945 0.9023 0.263 Uiso 1 1 calc R . .
C93 C 0.2427(11) 0.4222(9) 0.9774(11) 0.246(14) Uiso 1 1 d G . .
H93 H 0.2322 0.4799 0.9748 0.295 Uiso 1 1 calc R . .
C94 C 0.2887(10) 0.3871(15) 1.0247(8) 0.244(13) Uiso 1 1 d G . .
H94 H 0.3091 0.4213 1.0538 0.292 Uiso 1 1 calc R . .
C95 C 0.3044(8) 0.3008(16) 1.0285(7) 0.225(13) Uiso 1 1 d G . .
H95 H 0.3352 0.2773 1.0602 0.270 Uiso 1 1 calc R . .
C96 C 0.2739(10) 0.2496(9) 0.9851(10) 0.213(11) Uiso 1 1 d G . .
H96 H 0.2844 0.1919 0.9876 0.255 Uiso 1 1 calc R . .
O1 O 0.4141(5) 0.4621(6) 0.8388(4) 0.086(3) Uani 1 1 d . . .
O2 O 0.3596(4) 0.5640(5) 0.8600(3) 0.070(2) Uani 1 1 d . . .
O3 O 0.4828(5) 0.7209(6) 0.9101(4) 0.082(3) Uani 1 1 d . . .
O4 O 0.5184(6) 0.5890(6) 0.9349(4) 0.095(3) Uani 1 1 d . . .
O5 O -0.1172(7) 0.5556(7) 0.8379(5) 0.124(4) Uani 1 1 d . . .
O6 O -0.1591(5) 0.4448(6) 0.8604(3) 0.079(3) Uani 1 1 d . . .
O7 O -0.0327(5) 0.2914(6) 0.8961(4) 0.087(3) Uani 1 1 d . . .
O8 O 0.0004(6) 0.4207(7) 0.9299(4) 0.107(4) Uani 1 1 d . . .
P1 P 0.37771(14) 0.63936(19) 0.63613(12) 0.0453(7) Uani 1 1 d . . .
P2 P 0.56128(14) 0.6421(2) 0.71226(12) 0.0483(8) Uani 1 1 d . . .
P3 P -0.12887(14) 0.3904(2) 0.62965(13) 0.0485(8) Uani 1 1 d . . .
P4 P 0.05050(14) 0.3858(2) 0.70878(12) 0.0501(8) Uani 1 1 d . . .
Pt1 Pt 0.46151(2) 0.64861(3) 0.72034(2) 0.04306(11) Uani 1 1 d . . .
Pt2 Pt -0.05038(2) 0.39024(3) 0.71562(2) 0.04932(13) Uani 1 1 d . . .
S1 S 0.54438(15) 0.6536(2) 0.80780(12) 0.0592(8) Uani 1 1 d . . .
S2 S 0.37051(14) 0.6442(2) 0.74138(13) 0.0565(8) Uani 1 1 d . . .
S3 S 0.02802(17) 0.3929(3) 0.80422(14) 0.0846(12) Uani 1 1 d . . .
S4 S -0.14458(15) 0.3901(2) 0.73241(13) 0.0624(9) 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'
O O 0.0106 0.0060 '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
C2 C1 S1 114.2(8) . . ?
C2 C1 H1B 108.7 . . ?
S1 C1 H1B 108.7 . . ?
C2 C1 H1A 108.7 . . ?
S1 C1 H1A 108.7 . . ?
H1B C1 H1A 107.6 . . ?
C7 C2 C1 111.0(10) . . ?
C7 C2 C3 109.3(11) . . ?
C1 C2 C3 111.0(9) . . ?
C7 C2 C4 107.6(10) . . ?
C1 C2 C4 107.3(10) . . ?
C3 C2 C4 110.6(10) . . ?
C2 C3 S2 115.9(8) . . ?
C2 C3 H3B 108.3 . . ?
S2 C3 H3B 108.3 . . ?
C2 C3 H3A 108.3 . . ?
S2 C3 H3A 108.3 . . ?
H3B C3 H3A 107.4 . . ?
O1 C4 O2 127.1(14) . . ?
O1 C4 C2 125.9(12) . . ?
O2 C4 C2 106.9(11) . . ?
O2 C5 C6 104.4(13) . . ?
O2 C5 H5A 110.9 . . ?
C6 C5 H5A 110.9 . . ?
O2 C5 H5B 110.9 . . ?
C6 C5 H5B 110.9 . . ?
H5A C5 H5B 108.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 O4 122.9(14) . . ?
O3 C7 C2 127.9(15) . . ?
O4 C7 C2 109.3(13) . . ?
O4 C8 C9 110.3(17) . . ?
O4 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
O4 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
H8B C8 H8A 108.1 . . ?
C8 C9 H9C 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9C C9 H9B 109.5 . . ?
C8 C9 H9A 109.5 . . ?
H9C C9 H9A 109.5 . . ?
H9B C9 H9A 109.5 . . ?
C15 C10 C11 117.2(11) . . ?
C15 C10 P1 123.5(9) . . ?
C11 C10 P1 119.0(9) . . ?
C10 C11 C12 120.2(12) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C13 C12 C11 119.7(13) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C12 C13 C14 122.2(14) . . ?
C12 C13 H13A 118.9 . . ?
C14 C13 H13A 118.9 . . ?
C13 C14 C15 116.4(13) . . ?
C13 C14 H14A 121.8 . . ?
C15 C14 H14A 121.8 . . ?
C10 C15 C14 124.2(12) . . ?
C10 C15 H15A 117.9 . . ?
C14 C15 H15A 117.9 . . ?
C17 C16 C21 118.5(12) . . ?
C17 C16 P1 125.6(10) . . ?
C21 C16 P1 115.9(10) . . ?
C16 C17 C18 119.7(13) . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
C19 C18 C17 122.1(16) . . ?
C19 C18 H18A 118.9 . . ?
C17 C18 H18A 118.9 . . ?
C18 C19 C20 119.6(15) . . ?
C18 C19 H19A 120.2 . . ?
C20 C19 H19A 120.2 . . ?
C21 C20 C19 119.9(16) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C20 C21 C16 120.0(14) . . ?
C20 C21 H21A 120.0 . . ?
C16 C21 H21A 120.0 . . ?
C27 C22 C23 119.6(10) . . ?
C27 C22 P1 123.0(9) . . ?
C23 C22 P1 117.4(9) . . ?
C24 C23 C22 119.1(12) . . ?
C24 C23 H23A 120.5 . . ?
C22 C23 H23A 120.5 . . ?
C25 C24 C23 120.7(14) . . ?
C25 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C24 C25 C26 121.0(14) . . ?
C24 C25 H25A 119.5 . . ?
C26 C25 H25A 119.5 . . ?
C25 C26 C27 119.7(14) . . ?
C25 C26 H26A 120.1 . . ?
C27 C26 H26A 120.1 . . ?
C22 C27 C26 119.8(12) . . ?
C22 C27 H27A 120.1 . . ?
C26 C27 H27A 120.1 . . ?
C33 C28 C29 119.1(13) . . ?
C33 C28 P2 122.9(10) . . ?
C29 C28 P2 118.0(10) . . ?
C28 C29 C30 121.1(13) . . ?
C28 C29 H29A 119.4 . . ?
C30 C29 H29A 119.4 . . ?
C31 C30 C29 117.5(14) . . ?
C31 C30 H30A 121.2 . . ?
C29 C30 H30A 121.2 . . ?
C32 C31 C30 120.6(15) . . ?
C32 C31 H31A 119.7 . . ?
C30 C31 H31A 119.7 . . ?
C31 C32 C33 121.8(14) . . ?
C31 C32 H32A 119.1 . . ?
C33 C32 H32A 119.1 . . ?
C28 C33 C32 119.6(14) . . ?
C28 C33 H33A 120.2 . . ?
C32 C33 H33A 120.2 . . ?
C35 C34 C39 116.8(12) . . ?
C35 C34 P2 117.6(10) . . ?
C39 C34 P2 125.5(10) . . ?
C34 C35 C36 119.7(14) . . ?
C34 C35 H35A 120.1 . . ?
C36 C35 H35A 120.1 . . ?
C37 C36 C35 122.2(16) . . ?
C37 C36 H36A 118.9 . . ?
C35 C36 H36A 118.9 . . ?
C38 C37 C36 118.1(17) . . ?
C38 C37 H37A 120.9 . . ?
C36 C37 H37A 120.9 . . ?
C37 C38 C39 123.0(17) . . ?
C37 C38 H38A 118.5 . . ?
C39 C38 H38A 118.5 . . ?
C34 C39 C38 120.1(14) . . ?
C34 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C45 C40 C41 117.2(11) . . ?
C45 C40 P2 121.1(9) . . ?
C41 C40 P2 121.7(9) . . ?
C42 C41 C40 121.3(11) . . ?
C42 C41 H41A 119.4 . . ?
C40 C41 H41A 119.4 . . ?
C41 C42 C43 120.6(12) . . ?
C41 C42 H42A 119.7 . . ?
C43 C42 H42A 119.7 . . ?
C42 C43 C44 119.4(13) . . ?
C42 C43 H43A 120.3 . . ?
C44 C43 H43A 120.3 . . ?
C45 C44 C43 119.9(12) . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C44 C45 C40 121.5(12) . . ?
C44 C45 H45A 119.3 . . ?
C40 C45 H45A 119.3 . . ?
C47 C46 S3 113.7(9) . . ?
C47 C46 H46B 108.8 . . ?
S3 C46 H46B 108.8 . . ?
C47 C46 H46A 108.8 . . ?
S3 C46 H46A 108.8 . . ?
H46B C46 H46A 107.7 . . ?
C48 C47 C52 112.2(11) . . ?
C48 C47 C49 107.1(11) . . ?
C52 C47 C49 109.9(11) . . ?
C48 C47 C46 107.9(10) . . ?
C52 C47 C46 112.6(11) . . ?
C49 C47 C46 107.0(12) . . ?
C47 C48 S4 121.6(9) . . ?
C47 C48 H48B 106.9 . . ?
S4 C48 H48B 106.9 . . ?
C47 C48 H48A 106.9 . . ?
S4 C48 H48A 106.9 . . ?
H48B C48 H48A 106.7 . . ?
O5 C49 O6 123.8(15) . . ?
O5 C49 C47 127.8(15) . . ?
O6 C49 C47 108.3(12) . . ?
C51 C50 O6 111.4(14) . . ?
C51 C50 H50A 109.4 . . ?
O6 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
O6 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O7 C52 O8 127.8(14) . . ?
O7 C52 C47 124.6(14) . . ?
O8 C52 C47 107.6(13) . . ?
C54 C53 O8 120(2) . . ?
C54 C53 H53B 107.4 . . ?
O8 C53 H53B 107.4 . . ?
C54 C53 H53A 107.4 . . ?
O8 C53 H53A 107.4 . . ?
H53B C53 H53A 107.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C60 117.5(11) . . ?
C56 C55 P3 117.4(10) . . ?
C60 C55 P3 125.1(9) . . ?
C57 C56 C55 121.3(14) . . ?
C57 C56 H56A 119.4 . . ?
C55 C56 H56A 119.4 . . ?
C58 C57 C56 123.6(16) . . ?
C58 C57 H57A 118.2 . . ?
C56 C57 H57A 118.2 . . ?
C57 C58 C59 116.1(15) . . ?
C57 C58 H58A 122.0 . . ?
C59 C58 H58A 122.0 . . ?
C58 C59 C60 124.2(14) . . ?
C58 C59 H59A 117.9 . . ?
C60 C59 H59A 117.9 . . ?
C59 C60 C55 117.2(12) . . ?
C59 C60 H60A 121.4 . . ?
C55 C60 H60A 121.4 . . ?
C66 C61 C62 118.6(11) . . ?
C66 C61 P3 122.8(10) . . ?
C62 C61 P3 118.5(10) . . ?
C63 C62 C61 119.3(13) . . ?
C63 C62 H62A 120.4 . . ?
C61 C62 H62A 120.4 . . ?
C64 C63 C62 120.3(14) . . ?
C64 C63 H63A 119.8 . . ?
C62 C63 H63A 119.8 . . ?
C65 C64 C63 121.8(15) . . ?
C65 C64 H64A 119.1 . . ?
C63 C64 H64A 119.1 . . ?
C64 C65 C66 119.4(16) . . ?
C64 C65 H65A 120.3 . . ?
C66 C65 H65A 120.3 . . ?
C61 C66 C65 120.6(14) . . ?
C61 C66 H66A 119.7 . . ?
C65 C66 H66A 119.7 . . ?
C68 C67 C72 119.0(13) . . ?
C68 C67 P3 119.2(11) . . ?
C72 C67 P3 121.7(10) . . ?
C67 C68 C69 119.7(14) . . ?
C67 C68 H68A 120.1 . . ?
C69 C68 H68A 120.1 . . ?
C70 C69 C68 119.5(15) . . ?
C70 C69 H69A 120.2 . . ?
C68 C69 H69A 120.2 . . ?
C69 C70 C71 121.5(17) . . ?
C69 C70 H70A 119.3 . . ?
C71 C70 H70A 119.3 . . ?
C72 C71 C70 120.7(17) . . ?
C72 C71 H71A 119.7 . . ?
C70 C71 H71A 119.7 . . ?
C71 C72 C67 119.5(14) . . ?
C71 C72 H72A 120.2 . . ?
C67 C72 H72A 120.2 . . ?
C74 C73 C78 117.7(12) . . ?
C74 C73 P4 120.3(11) . . ?
C78 C73 P4 122.0(10) . . ?
C73 C74 C75 121.5(14) . . ?
C73 C74 H74A 119.3 . . ?
C75 C74 H74A 119.3 . . ?
C76 C75 C74 118.0(17) . . ?
C76 C75 H75A 121.0 . . ?
C74 C75 H75A 121.0 . . ?
C75 C76 C77 122.9(17) . . ?
C75 C76 H76A 118.6 . . ?
C77 C76 H76A 118.6 . . ?
C76 C77 C78 119.0(15) . . ?
C76 C77 H77A 120.5 . . ?
C78 C77 H77A 120.5 . . ?
C77 C78 C73 120.9(14) . . ?
C77 C78 H78A 119.6 . . ?
C73 C78 H78A 119.6 . . ?
C84 C79 C80 118.8(12) . . ?
C84 C79 P4 123.3(10) . . ?
C80 C79 P4 117.9(9) . . ?
C81 C80 C79 119.8(14) . . ?
C81 C80 H80A 120.1 . . ?
C79 C80 H80A 120.1 . . ?
C82 C81 C80 123.7(15) . . ?
C82 C81 H81A 118.1 . . ?
C80 C81 H81A 118.1 . . ?
C81 C82 C83 117.3(15) . . ?
C81 C82 H82A 121.4 . . ?
C83 C82 H82A 121.4 . . ?
C82 C83 C84 119.6(16) . . ?
C82 C83 H83A 120.2 . . ?
C84 C83 H83A 120.2 . . ?
C79 C84 C83 120.7(14) . . ?
C79 C84 H84A 119.7 . . ?
C83 C84 H84A 119.7 . . ?
C86 C85 C90 119.1(12) . . ?
C86 C85 P4 121.1(9) . . ?
C90 C85 P4 119.8(9) . . ?
C85 C86 C87 121.1(13) . . ?
C85 C86 H86A 119.5 . . ?
C87 C86 H86A 119.5 . . ?
C86 C87 C88 118.2(12) . . ?
C86 C87 H87A 120.9 . . ?
C88 C87 H87A 120.9 . . ?
C89 C88 C87 121.5(13) . . ?
C89 C88 H88A 119.3 . . ?
C87 C88 H88A 119.3 . . ?
C88 C89 C90 120.6(12) . . ?
C88 C89 H89A 119.7 . . ?
C90 C89 H89A 119.7 . . ?
C85 C90 C89 119.4(12) . . ?
C85 C90 H90A 120.3 . . ?
C89 C90 H90A 120.3 . . ?
C92 C91 C96 120.0 . . ?
C92 C91 H91 120.0 . . ?
C96 C91 H91 120.0 . . ?
C91 C92 C93 120.0 . . ?
C91 C92 H92 120.0 . . ?
C93 C92 H92 120.0 . . ?
C94 C93 C92 120.0 . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C93 C94 C95 120.0 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 H94 120.0 . . ?
C96 C95 C94 120.0 . . ?
C96 C95 H95 120.0 . . ?
C94 C95 H95 120.0 . . ?
C95 C96 C91 120.0 . . ?
C95 C96 H96 120.0 . . ?
C91 C96 H96 120.0 . . ?
C4 O2 C5 113.4(11) . . ?
C7 O4 C8 118.7(13) . . ?
C49 O6 C50 118.3(12) . . ?
C52 O8 C53 115.0(16) . . ?
C10 P1 C22 99.9(5) . . ?
C10 P1 C16 107.5(6) . . ?
C22 P1 C16 102.0(5) . . ?
C10 P1 Pt1 115.5(4) . . ?
C22 P1 Pt1 118.5(4) . . ?
C16 P1 Pt1 111.9(4) . . ?
C34 P2 C40 107.7(5) . . ?
C34 P2 C28 101.7(5) . . ?
C40 P2 C28 100.0(5) . . ?
C34 P2 Pt1 111.4(4) . . ?
C40 P2 Pt1 112.0(4) . . ?
C28 P2 Pt1 122.6(3) . . ?
C67 P3 C55 111.0(6) . . ?
C67 P3 C61 100.8(6) . . ?
C55 P3 C61 102.1(5) . . ?
C67 P3 Pt2 114.3(4) . . ?
C55 P3 Pt2 111.8(4) . . ?
C61 P3 Pt2 115.7(4) . . ?
C73 P4 C79 99.6(6) . . ?
C73 P4 C85 100.8(6) . . ?
C79 P4 C85 108.6(5) . . ?
C73 P4 Pt2 120.6(3) . . ?
C79 P4 Pt2 110.7(4) . . ?
C85 P4 Pt2 114.9(4) . . ?
P1 Pt1 P2 100.44(11) . . ?
P1 Pt1 S2 87.54(11) . . ?
P2 Pt1 S2 170.69(12) . . ?
P1 Pt1 S1 177.25(11) . . ?
P2 Pt1 S1 81.58(11) . . ?
S2 Pt1 S1 90.29(11) . . ?
P3 Pt2 P4 97.77(11) . . ?
P3 Pt2 S4 88.62(11) . . ?
P4 Pt2 S4 173.36(13) . . ?
P3 Pt2 S3 178.32(13) . . ?
P4 Pt2 S3 83.56(12) . . ?
S4 Pt2 S3 90.08(12) . . ?
C1 S1 Pt1 101.2(4) . . ?
C3 S2 Pt1 107.4(3) . . ?
C46 S3 Pt2 103.2(5) . . ?
C48 S4 Pt2 107.6(4) . . ?
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
C1 C2 1.523(13) . ?
C1 S1 1.851(12) . ?
C1 H1B 0.9700 . ?
C1 H1A 0.9700 . ?
C2 C7 1.510(18) . ?
C2 C3 1.538(16) . ?
C2 C4 1.554(18) . ?
C3 S2 1.780(11) . ?
C3 H3B 0.9700 . ?
C3 H3A 0.9700 . ?
C4 O1 1.167(14) . ?
C4 O2 1.349(14) . ?
C5 O2 1.448(14) . ?
C5 C6 1.51(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 O3 1.178(14) . ?
C7 O4 1.340(16) . ?
C8 O4 1.442(16) . ?
C8 C9 1.49(3) . ?
C8 H8B 0.9700 . ?
C8 H8A 0.9700 . ?
C9 H9C 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9A 0.9600 . ?
C10 C15 1.360(15) . ?
C10 C11 1.381(15) . ?
C10 P1 1.829(12) . ?
C11 C12 1.388(17) . ?
C11 H11A 0.9300 . ?
C12 C13 1.347(19) . ?
C12 H12A 0.9300 . ?
C13 C14 1.370(18) . ?
C13 H13A 0.9300 . ?
C14 C15 1.376(16) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.352(16) . ?
C16 C21 1.411(16) . ?
C16 P1 1.844(12) . ?
C17 C18 1.386(17) . ?
C17 H17A 0.9300 . ?
C18 C19 1.323(19) . ?
C18 H18A 0.9300 . ?
C19 C20 1.37(2) . ?
C19 H19A 0.9300 . ?
C20 C21 1.369(17) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C27 1.355(15) . ?
C22 C23 1.400(15) . ?
C22 P1 1.841(10) . ?
C23 C24 1.388(16) . ?
C23 H23A 0.9300 . ?
C24 C25 1.33(2) . ?
C24 H24A 0.9300 . ?
C25 C26 1.36(2) . ?
C25 H25A 0.9300 . ?
C26 C27 1.399(16) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C33 1.383(16) . ?
C28 C29 1.388(17) . ?
C28 P2 1.840(13) . ?
C29 C30 1.435(18) . ?
C29 H29A 0.9300 . ?
C30 C31 1.38(2) . ?
C30 H30A 0.9300 . ?
C31 C32 1.37(2) . ?
C31 H31A 0.9300 . ?
C32 C33 1.386(19) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 C35 1.357(17) . ?
C34 C39 1.375(16) . ?
C34 P2 1.818(12) . ?
C35 C36 1.392(19) . ?
C35 H35A 0.9300 . ?
C36 C37 1.34(2) . ?
C36 H36A 0.9300 . ?
C37 C38 1.28(2) . ?
C37 H37A 0.9300 . ?
C38 C39 1.391(19) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 C45 1.392(14) . ?
C40 C41 1.400(16) . ?
C40 P2 1.836(12) . ?
C41 C42 1.362(16) . ?
C41 H41A 0.9300 . ?
C42 C43 1.377(17) . ?
C42 H42A 0.9300 . ?
C43 C44 1.385(17) . ?
C43 H43A 0.9300 . ?
C44 C45 1.372(15) . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?
C46 C47 1.559(16) . ?
C46 S3 1.797(14) . ?
C46 H46B 0.9700 . ?
C46 H46A 0.9700 . ?
C47 C48 1.531(17) . ?
C47 C52 1.534(19) . ?
C47 C49 1.56(2) . ?
C48 S4 1.765(12) . ?
C48 H48B 0.9700 . ?
C48 H48A 0.9700 . ?
C49 O5 1.169(14) . ?
C49 O6 1.336(16) . ?
C50 C51 1.43(2) . ?
C50 O6 1.488(15) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 O7 1.157(15) . ?
C52 O8 1.323(16) . ?
C53 C54 1.21(3) . ?
C53 O8 1.44(2) . ?
C53 H53B 0.9700 . ?
C53 H53A 0.9700 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.401(16) . ?
C55 C60 1.416(15) . ?
C55 P3 1.814(12) . ?
C56 C57 1.351(17) . ?
C56 H56A 0.9300 . ?
C57 C58 1.35(2) . ?
C57 H57A 0.9300 . ?
C58 C59 1.38(2) . ?
C58 H58A 0.9300 . ?
C59 C60 1.396(16) . ?
C59 H59A 0.9300 . ?
C60 H60A 0.9300 . ?
C61 C66 1.371(16) . ?
C61 C62 1.414(15) . ?
C61 P3 1.839(11) . ?
C62 C63 1.382(18) . ?
C62 H62A 0.9300 . ?
C63 C64 1.37(2) . ?
C63 H63A 0.9300 . ?
C64 C65 1.33(2) . ?
C64 H64A 0.9300 . ?
C65 C66 1.416(17) . ?
C65 H65A 0.9300 . ?
C66 H66A 0.9300 . ?
C67 C68 1.369(16) . ?
C67 C72 1.429(17) . ?
C67 P3 1.797(13) . ?
C68 C69 1.41(2) . ?
C68 H68A 0.9300 . ?
C69 C70 1.35(2) . ?
C69 H69A 0.9300 . ?
C70 C71 1.37(2) . ?
C70 H70A 0.9300 . ?
C71 C72 1.36(2) . ?
C71 H71A 0.9300 . ?
C72 H72A 0.9300 . ?
C73 C74 1.381(18) . ?
C73 C78 1.399(16) . ?
C73 P4 1.837(12) . ?
C74 C75 1.417(19) . ?
C74 H74A 0.9300 . ?
C75 C76 1.34(2) . ?
C75 H75A 0.9300 . ?
C76 C77 1.37(2) . ?
C76 H76A 0.9300 . ?
C77 C78 1.385(19) . ?
C77 H77A 0.9300 . ?
C78 H78A 0.9300 . ?
C79 C84 1.343(16) . ?
C79 C80 1.361(15) . ?
C79 P4 1.842(11) . ?
C80 C81 1.351(17) . ?
C80 H80A 0.9300 . ?
C81 C82 1.33(2) . ?
C81 H81A 0.9300 . ?
C82 C83 1.38(2) . ?
C82 H82A 0.9300 . ?
C83 C84 1.396(19) . ?
C83 H83A 0.9300 . ?
C84 H84A 0.9300 . ?
C85 C86 1.369(16) . ?
C85 C90 1.387(14) . ?
C85 P4 1.846(12) . ?
C86 C87 1.386(16) . ?
C86 H86A 0.9300 . ?
C87 C88 1.399(18) . ?
C87 H87A 0.9300 . ?
C88 C89 1.314(17) . ?
C88 H88A 0.9300 . ?
C89 C90 1.404(15) . ?
C89 H89A 0.9300 . ?
C90 H90A 0.9300 . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C91 H91 0.9300 . ?
C92 C93 1.3900 . ?
C92 H92 0.9300 . ?
C93 C94 1.3900 . ?
C93 H93 0.9300 . ?
C94 C95 1.3900 . ?
C94 H94 0.9300 . ?
C95 C96 1.3900 . ?
C95 H95 0.9300 . ?
C96 H96 0.9300 . ?
P1 Pt1 2.287(3) . ?
P2 Pt1 2.294(3) . ?
P3 Pt2 2.292(3) . ?
P4 Pt2 2.296(3) . ?
Pt1 S2 2.341(3) . ?
Pt1 S1 2.348(3) . ?
Pt2 S4 2.326(3) . ?
Pt2 S3 2.352(4) . ?
