#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:54:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179160 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/21/4312165.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_4312165
loop_
_publ_author_name
'Jesús R. Berenguer'
'María Bernechea'
'Juan Forniés'
'Ana García'
'Elena Lalinde'
'M. Teresa Moreno'
_publ_section_title
;
 Alkynyldiphenylphosphine d8 (Pt, Rh, Ir) Complexes: Contrasting Behavior
 toward cis-[Pt(C6F5)2(THF)2]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8185
_journal_page_last               8198
_journal_paper_doi               10.1021/ic048987j
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C91 H69 F18 O7 P3 Pt2 S'
_chemical_formula_weight         2131.61
_chemical_name_common            ana235
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 94.44
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.66040(10)
_cell_length_b                   23.0236(2)
_cell_length_c                   23.3432(2)
_cell_measurement_reflns_used    207698
_cell_measurement_temperature    173.0(10)
_cell_volume                     8391.34(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0314177
_diffrn_orient_matrix_UB_12      0.0376609
_diffrn_orient_matrix_UB_13      0.0020861
_diffrn_orient_matrix_UB_21      -0.0357932
_diffrn_orient_matrix_UB_22      -0.0169137
_diffrn_orient_matrix_UB_23      0.029507
_diffrn_orient_matrix_UB_31      0.0428231
_diffrn_orient_matrix_UB_32      0.0134933
_diffrn_orient_matrix_UB_33      0.0311642
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            103763
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.12
_exptl_absorpt_coefficient_mu    3.509
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slide
_exptl_crystal_F_000             4200
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.075
_refine_diff_density_max         4.79
_refine_diff_density_min         -2.304
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         17095
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0512P)²+43.0491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                13984
_reflns_number_total             17095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048987jsi20040727_111735_4.cif
_cod_data_source_block           for_complex_8.3THF
_cod_original_cell_volume        8391.38(12)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4312165
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.187591(12) 0.091186(8) 0.313878(9) 0.02310(6) Uani 1 1 d . . .
Pt2 Pt 0.354703(15) -0.021849(10) 0.154254(11) 0.03513(8) Uani 1 1 d . . .
P1 P 0.20235(9) 0.08111(6) 0.41324(7) 0.0267(3) Uani 1 1 d . . .
P2 P 0.29624(9) 0.02602(6) 0.29817(6) 0.0250(3) Uani 1 1 d . . .
P3 P 0.16904(9) 0.10183(6) 0.21560(7) 0.0288(3) Uani 1 1 d . . .
S1 S 0.48168(13) 0.18311(8) 0.70467(10) 0.0552(5) Uani 1 1 d . . .
O1 O 0.4601(3) -0.08053(19) 0.1769(2) 0.0472(12) Uani 1 1 d . . .
O2 O 0.3970(4) 0.1981(3) 0.7169(4) 0.093(2) Uani 1 1 d . . .
O3 O 0.4916(6) 0.1415(3) 0.6595(3) 0.097(2) Uani 1 1 d . . .
O4 O 0.5413(4) 0.1734(2) 0.7536(2) 0.0619(14) Uani 1 1 d . . .
F2 F 0.1455(2) 0.23059(14) 0.34311(16) 0.0407(8) Uani 1 1 d . . .
F3 F -0.0024(3) 0.28771(16) 0.3411(2) 0.0593(12) Uani 1 1 d . . .
F4 F -0.1539(3) 0.2290(2) 0.3250(2) 0.0637(12) Uani 1 1 d . . .
F5 F -0.1531(2) 0.11207(19) 0.3089(2) 0.0598(12) Uani 1 1 d . . .
F6 F -0.0049(2) 0.05487(15) 0.30681(17) 0.0426(9) Uani 1 1 d . . .
F50 F 0.4822(3) 0.0510(2) 0.09240(19) 0.0670(13) Uani 1 1 d . . .
F51 F 0.4930(4) 0.1466(3) 0.0269(2) 0.0941(18) Uani 1 1 d . . .
F52 F 0.4425(3) 0.2523(3) 0.0652(3) 0.096(2) Uani 1 1 d . . .
F53 F 0.3864(3) 0.26158(19) 0.1716(3) 0.0829(17) Uani 1 1 d . . .
F54 F 0.3719(2) 0.16660(15) 0.23634(18) 0.0482(10) Uani 1 1 d . . .
F62 F 0.3652(5) -0.0175(3) 0.0187(2) 0.108(2) Uani 1 1 d . . .
F63 F 0.3111(6) -0.0910(3) -0.0652(3) 0.139(3) Uani 1 1 d . . .
F64 F 0.2346(4) -0.1914(3) -0.0407(3) 0.133(3) Uani 1 1 d . . .
F65 F 0.2286(6) -0.2241(3) 0.0720(4) 0.147(3) Uani 1 1 d . . .
F66 F 0.2812(5) -0.1508(3) 0.1564(3) 0.114(2) Uani 1 1 d . . .
F80 F 0.4689(5) 0.2680(2) 0.6307(3) 0.0978(19) Uani 1 1 d . . .
F81 F 0.5268(4) 0.2919(2) 0.7129(3) 0.0932(18) Uani 1 1 d . . .
F82 F 0.5981(4) 0.2424(3) 0.6558(4) 0.130(3) Uani 1 1 d . . .
C1 C 0.0773(4) 0.1401(2) 0.3212(3) 0.0297(12) Uani 1 1 d . . .
C2 C 0.0733(4) 0.1996(2) 0.3319(3) 0.0326(13) Uani 1 1 d . . .
C3 C -0.0028(4) 0.2295(3) 0.3324(3) 0.0397(15) Uani 1 1 d . . .
C4 C -0.0789(4) 0.2004(3) 0.3239(3) 0.0425(16) Uani 1 1 d . . .
C5 C -0.0783(4) 0.1414(3) 0.3158(3) 0.0375(14) Uani 1 1 d . . .
C6 C -0.0017(4) 0.1129(2) 0.3142(3) 0.0319(13) Uani 1 1 d . . .
C7 C 0.2222(4) 0.0100(3) 0.4380(3) 0.0329(13) Uani 1 1 d . . .
C8 C 0.2378(4) -0.0368(3) 0.4577(3) 0.0342(13) Uani 1 1 d . . .
C9 C 0.2602(4) -0.0916(2) 0.4842(3) 0.0353(14) Uani 1 1 d . . .
C10 C 0.2765(5) -0.1390(3) 0.4502(3) 0.0504(18) Uani 1 1 d . . .
H10 H 0.2713 -0.136 0.4104 0.06 Uiso 1 1 calc R . .
C11 C 0.3011(6) -0.1915(3) 0.4768(4) 0.067(2) Uani 1 1 d . . .
H11 H 0.313 -0.2235 0.4544 0.081 Uiso 1 1 calc R . .
C12 C 0.3074(6) -0.1961(3) 0.5340(4) 0.065(2) Uani 1 1 d . . .
H12 H 0.3239 -0.2313 0.5509 0.078 Uiso 1 1 calc R . .
C13 C 0.2902(5) -0.1496(3) 0.5685(4) 0.0546(19) Uani 1 1 d . . .
H13 H 0.2942 -0.1536 0.6082 0.066 Uiso 1 1 calc R . .
C14 C 0.2670(4) -0.0974(3) 0.5435(3) 0.0435(16) Uani 1 1 d . . .
H14 H 0.2558 -0.0658 0.5665 0.052 Uiso 1 1 calc R . .
C15 C 0.1082(4) 0.0996(2) 0.4511(3) 0.0304(12) Uani 1 1 d . . .
C16 C 0.1065(4) 0.1497(3) 0.4835(3) 0.0450(16) Uani 1 1 d . . .
H16 H 0.1539 0.1741 0.4863 0.054 Uiso 1 1 calc R . .
C17 C 0.0355(5) 0.1639(3) 0.5117(4) 0.059(2) Uani 1 1 d . . .
H17 H 0.0354 0.1972 0.5342 0.07 Uiso 1 1 calc R . .
C18 C -0.0360(5) 0.1284(4) 0.5064(4) 0.058(2) Uani 1 1 d . . .
H18 H -0.0851 0.1384 0.524 0.069 Uiso 1 1 calc R . .
C19 C -0.0339(4) 0.0786(3) 0.4751(4) 0.0531(19) Uani 1 1 d . . .
H19 H -0.0813 0.0541 0.4723 0.064 Uiso 1 1 calc R . .
C20 C 0.0381(4) 0.0639(3) 0.4474(3) 0.0429(16) Uani 1 1 d . . .
H20 H 0.0389 0.0297 0.4263 0.051 Uiso 1 1 calc R . .
C21 C 0.2875(4) 0.1235(3) 0.4491(3) 0.0326(13) Uani 1 1 d . . .
C22 C 0.3136(4) 0.1750(3) 0.4233(3) 0.0377(14) Uani 1 1 d . . .
H22 H 0.291 0.1855 0.3868 0.045 Uiso 1 1 calc R . .
C23 C 0.3733(5) 0.2096(3) 0.4533(3) 0.0505(18) Uani 1 1 d . . .
H23 H 0.3905 0.2441 0.437 0.061 Uiso 1 1 calc R . .
C24 C 0.4073(5) 0.1941(4) 0.5064(4) 0.061(2) Uani 1 1 d . . .
H24 H 0.448 0.2179 0.5258 0.073 Uiso 1 1 calc R . .
C25 C 0.3827(5) 0.1441(4) 0.5317(4) 0.061(2) Uani 1 1 d . . .
H25 H 0.4064 0.134 0.5681 0.073 Uiso 1 1 calc R . .
C26 C 0.3224(5) 0.1082(3) 0.5033(3) 0.0460(16) Uani 1 1 d . . .
H26 H 0.3054 0.0742 0.5206 0.055 Uiso 1 1 calc R . .
C27 C 0.3864(3) 0.0268(2) 0.3509(3) 0.0293(12) Uani 1 1 d . . .
C28 C 0.4116(4) -0.0214(3) 0.3837(3) 0.0372(14) Uani 1 1 d . . .
H28 H 0.382 -0.0563 0.3787 0.045 Uiso 1 1 calc R . .
C29 C 0.4815(4) -0.0171(3) 0.4241(3) 0.0472(17) Uani 1 1 d . . .
H29 H 0.4986 -0.0493 0.4463 0.057 Uiso 1 1 calc R . .
C30 C 0.5250(4) 0.0339(4) 0.4313(3) 0.0509(18) Uani 1 1 d . . .
H30 H 0.572 0.0363 0.4581 0.061 Uiso 1 1 calc R . .
C31 C 0.5000(4) 0.0818(3) 0.3993(3) 0.0466(17) Uani 1 1 d . . .
H31 H 0.5301 0.1164 0.4045 0.056 Uiso 1 1 calc R . .
C32 C 0.4307(4) 0.0787(3) 0.3598(3) 0.0331(13) Uani 1 1 d . . .
H32 H 0.4133 0.1115 0.3388 0.04 Uiso 1 1 calc R . .
C33 C 0.2505(4) -0.0465(2) 0.2949(3) 0.0328(13) Uani 1 1 d . . .
C34 C 0.1662(4) -0.0531(3) 0.3069(3) 0.0410(15) Uani 1 1 d . . .
H34 H 0.1345 -0.0211 0.3169 0.049 Uiso 1 1 calc R . .
C35 C 0.1285(5) -0.1083(3) 0.3039(4) 0.061(2) Uani 1 1 d . . .
H35 H 0.0712 -0.1129 0.311 0.073 Uiso 1 1 calc R . .
C36 C 0.1767(5) -0.1559(3) 0.2904(4) 0.058(2) Uani 1 1 d . . .
H36 H 0.152 -0.1927 0.2888 0.069 Uiso 1 1 calc R . .
C37 C 0.2612(5) -0.1492(3) 0.2792(4) 0.0525(19) Uani 1 1 d . . .
H37 H 0.2936 -0.1813 0.2704 0.063 Uiso 1 1 calc R . .
C38 C 0.2978(4) -0.0946(2) 0.2811(3) 0.0422(16) Uani 1 1 d . . .
H38 H 0.3547 -0.0901 0.2732 0.051 Uiso 1 1 calc R . .
C39 C 0.4129(4) 0.0545(2) 0.2064(3) 0.0304(12) Uani 1 1 d . . .
C40 C 0.3301(4) 0.0423(2) 0.2257(2) 0.0277(12) Uani 1 1 d . . .
C41 C 0.2541(4) 0.0599(2) 0.1875(3) 0.0300(12) Uani 1 1 d . . .
C42 C 0.2589(4) 0.0309(3) 0.1365(3) 0.0384(14) Uani 1 1 d . . .
C43 C 0.2065(5) 0.0405(4) 0.0826(3) 0.057(2) Uani 1 1 d . . .
C44 C 0.1547(5) -0.0013(5) 0.0562(4) 0.085(3) Uani 1 1 d . . .
H44 H 0.1484 -0.0373 0.0735 0.102 Uiso 1 1 calc R . .
C45 C 0.1111(9) 0.0113(9) 0.0023(6) 0.127(6) Uani 1 1 d . . .
H45 H 0.076 -0.0169 -0.0157 0.153 Uiso 1 1 calc R . .
C46 C 0.1193(11) 0.0636(10) -0.0240(6) 0.143(8) Uani 1 1 d . . .
H46 H 0.0878 0.0719 -0.0585 0.171 Uiso 1 1 calc R . .
C47 C 0.1751(9) 0.1042(7) 0.0014(5) 0.116(5) Uani 1 1 d . . .
H47 H 0.1841 0.1391 -0.0172 0.139 Uiso 1 1 calc R . .
C48 C 0.2174(6) 0.0934(5) 0.0543(4) 0.074(3) Uani 1 1 d . . .
H48 H 0.2536 0.1215 0.0715 0.089 Uiso 1 1 calc R . .
C49 C 0.4172(4) 0.1048(3) 0.1644(3) 0.0366(14) Uani 1 1 d . . .
C50 C 0.4523(4) 0.1023(3) 0.1120(3) 0.0465(17) Uani 1 1 d . . .
C51 C 0.4590(5) 0.1507(4) 0.0781(3) 0.060(2) Uani 1 1 d . . .
C52 C 0.4344(5) 0.2039(4) 0.0977(4) 0.065(2) Uani 1 1 d . . .
C53 C 0.4046(5) 0.2091(3) 0.1508(4) 0.055(2) Uani 1 1 d . . .
C54 C 0.3963(4) 0.1598(3) 0.1832(3) 0.0381(14) Uani 1 1 d . . .
C55 C 0.4975(3) 0.0428(2) 0.2381(3) 0.0324(13) Uani 1 1 d . . .
C56 C 0.5148(4) -0.0071(3) 0.2705(3) 0.0363(14) Uani 1 1 d . . .
H56 H 0.4725 -0.0353 0.2719 0.044 Uiso 1 1 calc R . .
C57 C 0.5933(4) -0.0160(3) 0.3009(3) 0.0451(16) Uani 1 1 d . . .
H57 H 0.6028 -0.0494 0.3228 0.054 Uiso 1 1 calc R . .
C58 C 0.6571(4) 0.0246(3) 0.2987(4) 0.055(2) Uani 1 1 d . . .
H58 H 0.7101 0.0186 0.3187 0.066 Uiso 1 1 calc R . .
C59 C 0.6423(4) 0.0739(3) 0.2668(4) 0.058(2) Uani 1 1 d . . .
H59 H 0.6857 0.1013 0.2654 0.07 Uiso 1 1 calc R . .
C60 C 0.5640(4) 0.0836(3) 0.2367(3) 0.0448(16) Uani 1 1 d . . .
H60 H 0.5554 0.1175 0.2154 0.054 Uiso 1 1 calc R . .
C61 C 0.3214(5) -0.0787(3) 0.0905(3) 0.0493(18) Uani 1 1 d . . .
C62 C 0.3311(5) -0.0679(4) 0.0334(4) 0.062(2) Uani 1 1 d . . .
C63 C 0.3028(7) -0.1046(5) -0.0110(4) 0.080(3) Uani 1 1 d . . .
C64 C 0.2641(7) -0.1557(5) 0.0014(5) 0.090(4) Uani 1 1 d . . .
C65 C 0.2591(7) -0.1711(4) 0.0584(5) 0.092(4) Uani 1 1 d . . .
C66 C 0.2879(6) -0.1323(4) 0.1013(4) 0.074(3) Uani 1 1 d . . .
C67 C 0.0677(4) 0.0715(3) 0.1873(3) 0.0362(14) Uani 1 1 d . . .
C68 C 0.0589(4) 0.0116(3) 0.1826(3) 0.0448(16) Uani 1 1 d . . .
H68 H 0.1063 -0.0125 0.1893 0.054 Uiso 1 1 calc R . .
C69 C -0.0213(5) -0.0118(4) 0.1679(4) 0.062(2) Uani 1 1 d . . .
H69 H -0.0279 -0.0517 0.164 0.074 Uiso 1 1 calc R . .
C70 C -0.0917(5) 0.0245(4) 0.1592(4) 0.070(3) Uani 1 1 d . . .
H70 H -0.1455 0.0084 0.1501 0.084 Uiso 1 1 calc R . .
C71 C -0.0836(5) 0.0827(4) 0.1636(4) 0.063(2) Uani 1 1 d . . .
H71 H -0.1315 0.1063 0.1571 0.076 Uiso 1 1 calc R . .
C72 C -0.0040(4) 0.1074(3) 0.1778(3) 0.0463(16) Uani 1 1 d . . .
H72 H 0.0017 0.1476 0.1809 0.056 Uiso 1 1 calc R . .
C73 C 0.1696(4) 0.1767(3) 0.1903(3) 0.0361(14) Uani 1 1 d . . .
C74 C 0.1361(5) 0.1922(3) 0.1355(3) 0.0482(17) Uani 1 1 d . . .
H74 H 0.1124 0.1641 0.1105 0.058 Uiso 1 1 calc R . .
C75 C 0.1384(5) 0.2499(4) 0.1185(4) 0.059(2) Uani 1 1 d . . .
H75 H 0.1167 0.2604 0.0818 0.07 Uiso 1 1 calc R . .
C76 C 0.1727(5) 0.2916(3) 0.1558(4) 0.061(2) Uani 1 1 d . . .
H76 H 0.1743 0.3302 0.144 0.073 Uiso 1 1 calc R . .
C77 C 0.2039(5) 0.2767(3) 0.2094(4) 0.0521(18) Uani 1 1 d . . .
H77 H 0.2256 0.3054 0.2345 0.063 Uiso 1 1 calc R . .
C78 C 0.2040(4) 0.2197(3) 0.2273(3) 0.0386(14) Uani 1 1 d . . .
H78 H 0.227 0.2099 0.264 0.046 Uiso 1 1 calc R . .
C79 C 0.5213(6) 0.2479(4) 0.6742(4) 0.068(2) Uani 1 1 d . . .
C100 C 0.2231(10) 0.1182(6) 0.6382(6) 0.1219(18) Uani 1 1 d . . .
H10A H 0.2833 0.1287 0.641 0.146 Uiso 1 1 calc R . .
H10B H 0.1908 0.1484 0.6172 0.146 Uiso 1 1 calc R . .
O101 O 0.2102(6) 0.0631(4) 0.6101(4) 0.1219(18) Uani 1 1 d . . .
C102 C 0.1337(9) 0.0418(6) 0.6243(6) 0.1219(18) Uani 1 1 d . . .
H10C H 0.1346 -0.0003 0.6265 0.146 Uiso 1 1 calc R . .
H10D H 0.0874 0.0539 0.5968 0.146 Uiso 1 1 calc R . .
C103 C 0.1248(9) 0.0698(6) 0.6849(6) 0.1219(18) Uani 1 1 d . . .
H10E H 0.0699 0.089 0.6861 0.146 Uiso 1 1 calc R . .
H10F H 0.1298 0.0404 0.7148 0.146 Uiso 1 1 calc R . .
C104 C 0.1941(9) 0.1112(6) 0.6927(7) 0.1219(18) Uani 1 1 d . . .
H10G H 0.1738 0.1479 0.7071 0.146 Uiso 1 1 calc R . .
H10H H 0.2394 0.0965 0.7195 0.146 Uiso 1 1 calc R . .
C200 C 0.3952(7) 0.0710(5) -0.0742(5) 0.095(3) Uani 1 1 d . . .
H20A H 0.369 0.0867 -0.0412 0.114 Uiso 1 1 calc R . .
H20B H 0.4397 0.0439 -0.0606 0.114 Uiso 1 1 calc R . .
C201 C 0.3315(10) 0.0419(7) -0.1125(7) 0.127(5) Uani 1 1 d . . .
H20G H 0.2862 0.0259 -0.0912 0.152 Uiso 1 1 calc R . .
H20H H 0.3573 0.0107 -0.1331 0.152 Uiso 1 1 calc R . .
C202 C 0.2979(12) 0.0871(8) -0.1523(8) 0.156(7) Uani 1 1 d . . .
H20C H 0.2391 0.0965 -0.1458 0.187 Uiso 1 1 calc R . .
H20D H 0.3005 0.0748 -0.1919 0.187 Uiso 1 1 calc R . .
C203 C 0.3557(9) 0.1384(7) -0.1391(7) 0.128(5) Uani 1 1 d . . .
H20E H 0.3727 0.1559 -0.1743 0.154 Uiso 1 1 calc R . .
H20F H 0.3269 0.1674 -0.1175 0.154 Uiso 1 1 calc R . .
O204 O 0.4295(5) 0.1153(3) -0.1054(3) 0.092(2) Uani 1 1 d . . .
C300 C -0.039(2) 0.1682(14) -0.1231(16) 0.342(9) Uani 1 1 d D . .
H30A H -0.0621 0.1321 -0.1093 0.411 Uiso 1 1 calc R . .
H30B H -0.0798 0.1856 -0.1515 0.411 Uiso 1 1 calc R . .
C302 C 0.057(2) 0.2496(14) -0.0909(15) 0.342(9) Uani 1 1 d D . .
H30C H 0.1002 0.2549 -0.0595 0.411 Uiso 1 1 calc R . .
H30D H 0.0338 0.287 -0.1035 0.411 Uiso 1 1 calc R . .
C301 C -0.012(2) 0.2092(14) -0.0753(15) 0.342(9) Uani 1 1 d D . .
H30E H -0.0613 0.2316 -0.0654 0.411 Uiso 1 1 calc R . .
H30F H 0.0083 0.187 -0.0416 0.411 Uiso 1 1 calc R . .
C304 C 0.045(2) 0.1608(13) -0.1442(16) 0.342(9) Uani 1 1 d D . .
H30G H 0.077 0.1314 -0.1218 0.411 Uiso 1 1 calc R . .
H30H H 0.0395 0.1484 -0.184 0.411 Uiso 1 1 calc R . .
O303 O 0.0893(16) 0.2158(10) -0.1391(11) 0.342(9) Uani 1 1 d 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 0 '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'
O O 0.0106 0.006 '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 P3 89.02(16) . . ?
C1 Pt1 P2 170.93(17) . . ?
P3 Pt1 P2 87.07(5) . . ?
C1 Pt1 P1 89.48(16) . . ?
P3 Pt1 P1 178.42(5) . . ?
P2 Pt1 P1 94.34(5) . . ?
C42 Pt2 C61 95.6(3) . . ?
C42 Pt2 O1 178.1(2) . . ?
C61 Pt2 O1 85.7(3) . . ?
C42 Pt2 C40 65.3(2) . . ?
C61 Pt2 C40 155.4(2) . . ?
O1 Pt2 C40 113.2(2) . . ?
C42 Pt2 C39 84.4(2) . . ?
C61 Pt2 C39 163.7(3) . . ?
O1 Pt2 C39 94.84(19) . . ?
C40 Pt2 C39 36.56(19) . . ?
C42 Pt2 C41 30.9(2) . . ?
C61 Pt2 C41 124.0(3) . . ?
O1 Pt2 C41 147.44(18) . . ?
C40 Pt2 C41 34.57(19) . . ?
C39 Pt2 C41 60.83(18) . . ?
C7 P1 C21 104.2(3) . . ?
C7 P1 C15 100.8(3) . . ?
C21 P1 C15 104.2(3) . . ?
C7 P1 Pt1 115.0(2) . . ?
C21 P1 Pt1 114.9(2) . . ?
C15 P1 Pt1 116.0(2) . . ?
C27 P2 C33 108.9(3) . . ?
C27 P2 C40 111.0(3) . . ?
C33 P2 C40 106.7(3) . . ?
C27 P2 Pt1 115.56(19) . . ?
C33 P2 Pt1 108.02(19) . . ?
C40 P2 Pt1 106.20(18) . . ?
C41 P3 C67 108.1(3) . . ?
C41 P3 C73 111.4(3) . . ?
C67 P3 C73 105.8(3) . . ?
C41 P3 Pt1 105.4(2) . . ?
C67 P3 Pt1 111.2(2) . . ?
C73 P3 Pt1 114.8(2) . . ?
O2 S1 O4 115.9(4) . . ?
O2 S1 O3 117.6(5) . . ?
O4 S1 O3 112.2(4) . . ?
O2 S1 C79 103.7(4) . . ?
O4 S1 C79 102.8(4) . . ?
O3 S1 C79 101.7(4) . . ?
C6 C1 C2 114.3(5) . . ?
C6 C1 Pt1 119.0(4) . . ?
C2 C1 Pt1 126.6(4) . . ?
F2 C2 C3 116.5(5) . . ?
F2 C2 C1 120.4(5) . . ?
C3 C2 C1 123.0(6) . . ?
F3 C3 C4 120.0(5) . . ?
F3 C3 C2 120.2(6) . . ?
C4 C3 C2 119.8(6) . . ?
F4 C4 C3 120.5(6) . . ?
F4 C4 C5 120.0(6) . . ?
C3 C4 C5 119.4(5) . . ?
F5 C5 C4 119.9(5) . . ?
F5 C5 C6 120.6(6) . . ?
C4 C5 C6 119.5(6) . . ?
F6 C6 C5 117.0(5) . . ?
F6 C6 C1 119.1(5) . . ?
C5 C6 C1 123.8(5) . . ?
C8 C7 P1 176.1(6) . . ?
C7 C8 C9 176.4(7) . . ?
C10 C9 C14 119.4(6) . . ?
C10 C9 C8 119.8(6) . . ?
C14 C9 C8 120.8(6) . . ?
C9 C10 C11 119.0(7) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 120.5(8) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 121.4(7) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C12 119.2(7) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C9 120.5(7) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C20 C15 C16 119.1(6) . . ?
C20 C15 P1 120.1(5) . . ?
C16 C15 P1 120.7(5) . . ?
C17 C16 C15 120.8(7) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 119.6(7) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 119.6(7) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.7(7) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 120.1(6) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C26 C21 C22 119.9(6) . . ?
C26 C21 P1 120.8(5) . . ?
C22 C21 P1 119.2(5) . . ?
C23 C22 C21 118.6(6) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C24 C23 C22 121.0(7) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 120.8(7) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 120.2(7) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 119.5(7) . . ?
C25 C26 H26 120.2 . . ?
C21 C26 H26 120.2 . . ?
C32 C27 C28 119.2(6) . . ?
C32 C27 P2 117.9(4) . . ?
C28 C27 P2 122.9(5) . . ?
C27 C28 C29 119.4(6) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 120.3(6) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.5(7) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 120.1(7) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C27 120.4(6) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
C34 C33 C38 119.7(5) . . ?
C34 C33 P2 118.3(4) . . ?
C38 C33 P2 121.9(4) . . ?
C33 C34 C35 119.9(6) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 119.7(6) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C37 C36 C35 120.2(6) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 120.0(6) . . ?
C36 C37 H37 120 . . ?
C38 C37 H37 120 . . ?
C37 C38 C33 120.5(6) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
C40 C39 C55 126.8(5) . . ?
C40 C39 C49 115.9(5) . . ?
C55 C39 C49 112.1(5) . . ?
C40 C39 Pt2 71.5(3) . . ?
C55 C39 Pt2 115.2(4) . . ?
C49 C39 Pt2 106.1(4) . . ?
C39 C40 C41 117.4(5) . . ?
C39 C40 P2 131.1(5) . . ?
C41 C40 P2 109.3(4) . . ?
C39 C40 Pt2 71.9(3) . . ?
C41 C40 Pt2 84.9(3) . . ?
P2 C40 Pt2 127.8(3) . . ?
C42 C41 C40 107.0(5) . . ?
C42 C41 P3 131.8(5) . . ?
C40 C41 P3 120.4(4) . . ?
C42 C41 Pt2 46.9(3) . . ?
C40 C41 Pt2 60.5(3) . . ?
P3 C41 Pt2 166.1(3) . . ?
C41 C42 C43 127.4(6) . . ?
C41 C42 Pt2 102.2(4) . . ?
C43 C42 Pt2 130.3(5) . . ?
C44 C43 C48 119.1(9) . . ?
C44 C43 C42 123.5(9) . . ?
C48 C43 C42 117.0(7) . . ?
C43 C44 C45 118.9(13) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C46 C45 C44 121.7(14) . . ?
C46 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
C45 C46 C47 118.8(13) . . ?
C45 C46 H46 120.6 . . ?
C47 C46 H46 120.6 . . ?
C48 C47 C46 120.5(15) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C43 120.7(12) . . ?
C47 C48 H48 119.6 . . ?
C43 C48 H48 119.6 . . ?
C50 C49 C54 115.9(6) . . ?
C50 C49 C39 125.4(6) . . ?
C54 C49 C39 117.9(6) . . ?
F50 C50 C51 117.8(7) . . ?
F50 C50 C49 120.3(6) . . ?
C51 C50 C49 122.0(7) . . ?
F51 C51 C52 119.8(8) . . ?
F51 C51 C50 120.4(8) . . ?
C52 C51 C50 119.8(7) . . ?
F52 C52 C53 119.3(9) . . ?
F52 C52 C51 120.3(8) . . ?
C53 C52 C51 120.3(7) . . ?
F53 C53 C52 120.4(7) . . ?
F53 C53 C54 120.9(8) . . ?
C52 C53 C54 118.7(7) . . ?
F54 C54 C53 117.3(6) . . ?
F54 C54 C49 119.5(5) . . ?
C53 C54 C49 123.1(7) . . ?
C56 C55 C60 116.8(6) . . ?
C56 C55 C39 123.3(5) . . ?
C60 C55 C39 119.9(5) . . ?
C57 C56 C55 121.9(6) . . ?
C57 C56 H56 119.1 . . ?
C55 C56 H56 119.1 . . ?
C58 C57 C56 120.0(7) . . ?
C58 C57 H57 120 . . ?
C56 C57 H57 120 . . ?
C59 C58 C57 119.5(7) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C58 C59 C60 121.2(7) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 H59 119.4 . . ?
C59 C60 C55 120.6(6) . . ?
C59 C60 H60 119.7 . . ?
C55 C60 H60 119.7 . . ?
C66 C61 C62 114.4(7) . . ?
C66 C61 Pt2 121.9(6) . . ?
C62 C61 Pt2 123.7(6) . . ?
F62 C62 C61 118.8(7) . . ?
F62 C62 C63 116.9(9) . . ?
C61 C62 C63 124.1(8) . . ?
F63 C63 C64 119.1(8) . . ?
F63 C63 C62 121.5(10) . . ?
C64 C63 C62 119.5(9) . . ?
F64 C64 C63 120.6(10) . . ?
F64 C64 C65 120.5(10) . . ?
C63 C64 C65 118.9(8) . . ?
F65 C65 C64 120.2(9) . . ?
F65 C65 C66 120.6(10) . . ?
C64 C65 C66 119.2(9) . . ?
F66 C66 C61 120.8(7) . . ?
F66 C66 C65 115.7(8) . . ?
C61 C66 C65 123.6(9) . . ?
C68 C67 C72 120.1(6) . . ?
C68 C67 P3 119.4(5) . . ?
C72 C67 P3 119.9(5) . . ?
C69 C68 C67 119.2(7) . . ?
C69 C68 H68 120.4 . . ?
C67 C68 H68 120.4 . . ?
C68 C69 C70 119.9(8) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
C71 C70 C69 121.2(7) . . ?
C71 C70 H70 119.4 . . ?
C69 C70 H70 119.4 . . ?
C70 C71 C72 120.3(8) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C71 C72 C67 119.3(7) . . ?
C71 C72 H72 120.3 . . ?
C67 C72 H72 120.3 . . ?
C74 C73 C78 119.2(6) . . ?
C74 C73 P3 122.0(5) . . ?
C78 C73 P3 118.8(5) . . ?
C75 C74 C73 119.5(7) . . ?
C75 C74 H74 120.3 . . ?
C73 C74 H74 120.3 . . ?
C76 C75 C74 120.3(7) . . ?
C76 C75 H75 119.9 . . ?
C74 C75 H75 119.9 . . ?
C77 C76 C75 120.3(7) . . ?
C77 C76 H76 119.9 . . ?
C75 C76 H76 119.9 . . ?
C76 C77 C78 120.9(7) . . ?
C76 C77 H77 119.5 . . ?
C78 C77 H77 119.5 . . ?
C77 C78 C73 119.8(7) . . ?
C77 C78 H78 120.1 . . ?
C73 C78 H78 120.1 . . ?
F82 C79 F80 108.0(8) . . ?
F82 C79 F81 106.0(9) . . ?
F80 C79 F81 104.5(7) . . ?
F82 C79 S1 113.9(6) . . ?
F80 C79 S1 112.4(7) . . ?
F81 C79 S1 111.4(6) . . ?
C104 C100 O101 105.7(12) . . ?
C104 C100 H10A 110.6 . . ?
O101 C100 H10A 110.6 . . ?
C104 C100 H10B 110.6 . . ?
O101 C100 H10B 110.6 . . ?
H10A C100 H10B 108.7 . . ?
C102 O101 C100 107.7(11) . . ?
O101 C102 C103 102.3(12) . . ?
O101 C102 H10C 111.3 . . ?
C103 C102 H10C 111.3 . . ?
O101 C102 H10D 111.3 . . ?
C103 C102 H10D 111.3 . . ?
H10C C102 H10D 109.2 . . ?
C104 C103 C102 105.4(12) . . ?
C104 C103 H10E 110.7 . . ?
C102 C103 H10E 110.7 . . ?
C104 C103 H10F 110.7 . . ?
C102 C103 H10F 110.7 . . ?
H10E C103 H10F 108.8 . . ?
C100 C104 C103 104.9(13) . . ?
C100 C104 H10G 110.8 . . ?
C103 C104 H10G 110.8 . . ?
C100 C104 H10H 110.8 . . ?
C103 C104 H10H 110.8 . . ?
H10G C104 H10H 108.8 . . ?
O204 C200 C201 106.9(11) . . ?
O204 C200 H20A 110.3 . . ?
C201 C200 H20A 110.3 . . ?
O204 C200 H20B 110.3 . . ?
C201 C200 H20B 110.3 . . ?
H20A C200 H20B 108.6 . . ?
C200 C201 C202 105.0(13) . . ?
C200 C201 H20G 110.7 . . ?
C202 C201 H20G 110.7 . . ?
C200 C201 H20H 110.7 . . ?
C202 C201 H20H 110.7 . . ?
H20G C201 H20H 108.8 . . ?
C201 C202 C203 104.3(12) . . ?
C201 C202 H20C 110.9 . . ?
C203 C202 H20C 110.9 . . ?
C201 C202 H20D 110.9 . . ?
C203 C202 H20D 110.9 . . ?
H20C C202 H20D 108.9 . . ?
O204 C203 C202 105.4(11) . . ?
O204 C203 H20E 110.7 . . ?
C202 C203 H20E 110.7 . . ?
O204 C203 H20F 110.7 . . ?
C202 C203 H20F 110.7 . . ?
H20E C203 H20F 108.8 . . ?
C200 O204 C203 103.3(9) . . ?
C304 C300 C301 97(2) . . ?
C304 C300 H30A 112.4 . . ?
C301 C300 H30A 112.4 . . ?
C304 C300 H30B 112.4 . . ?
C301 C300 H30B 112.4 . . ?
H30A C300 H30B 110 . . ?
C301 C302 O303 99(2) . . ?
C301 C302 H30C 112 . . ?
O303 C302 H30C 112 . . ?
C301 C302 H30D 112 . . ?
O303 C302 H30D 112 . . ?
H30C C302 H30D 109.6 . . ?
C302 C301 C300 112(3) . . ?
C302 C301 H30E 109.1 . . ?
C300 C301 H30E 109.2 . . ?
C302 C301 H30F 109.2 . . ?
C300 C301 H30F 109.2 . . ?
H30E C301 H30F 107.9 . . ?
O303 C304 C300 108(3) . . ?
O303 C304 H30G 110.1 . . ?
C300 C304 H30G 110.1 . . ?
O303 C304 H30H 110.1 . . ?
C300 C304 H30H 110.1 . . ?
H30G C304 H30H 108.4 . . ?
C304 O303 C302 109(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 C1 2.080(5) . ?
Pt1 P3 2.3032(16) . ?
Pt1 P2 2.3189(13) . ?
Pt1 P1 2.3247(15) . ?
Pt2 C42 1.950(6) . ?
Pt2 C61 2.020(6) . ?
Pt2 O1 2.167(4) . ?
Pt2 C40 2.283(5) . ?
Pt2 C39 2.288(6) . ?
Pt2 C41 2.611(6) . ?
P1 C7 1.757(6) . ?
P1 C21 1.805(6) . ?
P1 C15 1.827(6) . ?
P2 C27 1.800(6) . ?
P2 C33 1.816(6) . ?
P2 C40 1.850(6) . ?
P3 C41 1.809(6) . ?
P3 C67 1.812(6) . ?
P3 C73 1.822(6) . ?
S1 O2 1.420(6) . ?
S1 O4 1.436(6) . ?
S1 O3 1.443(7) . ?
S1 C79 1.784(9) . ?
F2 C2 1.346(7) . ?
F3 C3 1.355(7) . ?
F4 C4 1.349(7) . ?
F5 C5 1.351(7) . ?
F6 C6 1.348(7) . ?
F50 C50 1.362(8) . ?
F51 C51 1.351(9) . ?
F52 C52 1.360(9) . ?
F53 C53 1.340(9) . ?
F54 C54 1.336(8) . ?
F62 C62 1.333(10) . ?
F63 C63 1.321(11) . ?
F64 C64 1.335(9) . ?
F65 C65 1.356(12) . ?
F66 C66 1.366(11) . ?
F80 C79 1.337(11) . ?
F81 C79 1.355(11) . ?
F82 C79 1.314(10) . ?
C1 C6 1.385(8) . ?
C1 C2 1.394(8) . ?
C2 C3 1.377(8) . ?
C3 C4 1.369(9) . ?
C4 C5 1.370(9) . ?
C5 C6 1.371(8) . ?
C7 C8 1.190(8) . ?
C8 C9 1.434(8) . ?
C9 C10 1.385(9) . ?
C9 C14 1.387(10) . ?
C10 C11 1.399(10) . ?
C10 H10 0.93 . ?
C11 C12 1.335(12) . ?
C11 H11 0.93 . ?
C12 C13 1.378(12) . ?
C12 H12 0.93 . ?
C13 C14 1.372(10) . ?
C13 H13 0.93 . ?
C14 H14 0.93 . ?
C15 C20 1.369(9) . ?
C15 C16 1.379(9) . ?
C16 C17 1.375(9) . ?
C16 H16 0.93 . ?
C17 C18 1.384(11) . ?
C17 H17 0.93 . ?
C18 C19 1.361(11) . ?
C18 H18 0.93 . ?
C19 C20 1.384(9) . ?
C19 H19 0.93 . ?
C20 H20 0.93 . ?
C21 C26 1.385(9) . ?
C21 C22 1.404(8) . ?
C22 C23 1.378(9) . ?
C22 H22 0.93 . ?
C23 C24 1.358(11) . ?
C23 H23 0.93 . ?
C24 C25 1.363(11) . ?
C24 H24 0.93 . ?
C25 C26 1.383(10) . ?
C25 H25 0.93 . ?
C26 H26 0.93 . ?
C27 C32 1.388(8) . ?
C27 C28 1.389(8) . ?
C28 C29 1.393(10) . ?
C28 H28 0.93 . ?
C29 C30 1.362(10) . ?
C29 H29 0.93 . ?
C30 C31 1.371(10) . ?
C30 H30 0.93 . ?
C31 C32 1.370(9) . ?
C31 H31 0.93 . ?
C32 H32 0.93 . ?
C33 C34 1.378(8) . ?
C33 C38 1.385(8) . ?
C34 C35 1.401(9) . ?
C34 H34 0.93 . ?
C35 C36 1.381(10) . ?
C35 H35 0.93 . ?
C36 C37 1.378(10) . ?
C36 H36 0.93 . ?
C37 C38 1.380(9) . ?
C37 H37 0.93 . ?
C38 H38 0.93 . ?
C39 C40 1.434(8) . ?
C39 C55 1.490(8) . ?
C39 C49 1.520(8) . ?
C40 C41 1.487(8) . ?
C41 C42 1.372(9) . ?
C42 C43 1.465(10) . ?
C43 C44 1.373(12) . ?
C43 C48 1.402(13) . ?
C44 C45 1.414(17) . ?
C44 H44 0.93 . ?
C45 C46 1.36(2) . ?
C45 H45 0.93 . ?
C46 C47 1.38(2) . ?
C46 H46 0.93 . ?
C47 C48 1.378(13) . ?
C47 H47 0.93 . ?
C48 H48 0.93 . ?
C49 C50 1.381(9) . ?
C49 C54 1.387(9) . ?
C50 C51 1.375(10) . ?
C51 C52 1.373(13) . ?
C52 C53 1.362(12) . ?
C53 C54 1.377(9) . ?
C55 C56 1.391(8) . ?
C55 C60 1.407(8) . ?
C56 C57 1.386(9) . ?
C56 H56 0.93 . ?
C57 C58 1.371(10) . ?
C57 H57 0.93 . ?
C58 C59 1.367(10) . ?
C58 H58 0.93 . ?
C59 C60 1.384(10) . ?
C59 H59 0.93 . ?
C60 H60 0.93 . ?
C61 C66 1.372(11) . ?
C61 C62 1.378(11) . ?
C62 C63 1.383(11) . ?
C63 C64 1.364(14) . ?
C64 C65 1.386(15) . ?
C65 C66 1.391(12) . ?
C67 C68 1.388(9) . ?
C67 C72 1.399(9) . ?
C68 C69 1.385(10) . ?
C68 H68 0.93 . ?
C69 C70 1.386(12) . ?
C69 H69 0.93 . ?
C70 C71 1.348(12) . ?
C70 H70 0.93 . ?
C71 C72 1.387(10) . ?
C71 H71 0.93 . ?
C72 H72 0.93 . ?
C73 C74 1.390(9) . ?
C73 C78 1.394(9) . ?
C74 C75 1.389(10) . ?
C74 H74 0.93 . ?
C75 C76 1.376(12) . ?
C75 H75 0.93 . ?
C76 C77 1.352(12) . ?
C76 H76 0.93 . ?
C77 C78 1.379(9) . ?
C77 H77 0.93 . ?
C78 H78 0.93 . ?
C100 C104 1.393(17) . ?
C100 O101 1.436(15) . ?
C100 H10A 0.97 . ?
C100 H10B 0.97 . ?
O101 C102 1.358(15) . ?
C102 C103 1.571(18) . ?
C102 H10C 0.97 . ?
C102 H10D 0.97 . ?
C103 C104 1.446(18) . ?
C103 H10E 0.97 . ?
C103 H10F 0.97 . ?
C104 H10G 0.97 . ?
C104 H10H 0.97 . ?
C200 O204 1.385(12) . ?
C200 C201 1.452(16) . ?
C200 H20A 0.97 . ?
C200 H20B 0.97 . ?
C201 C202 1.47(2) . ?
C201 H20G 0.97 . ?
C201 H20H 0.97 . ?
C202 C203 1.504(19) . ?
C202 H20C 0.97 . ?
C202 H20D 0.97 . ?
C203 O204 1.449(15) . ?
C203 H20E 0.97 . ?
C203 H20F 0.97 . ?
C300 C304 1.452(18) . ?
C300 C301 1.498(18) . ?
C300 H30A 0.97 . ?
C300 H30B 0.97 . ?
C302 C301 1.489(18) . ?
C302 O303 1.491(17) . ?
C302 H30C 0.97 . ?
C302 H30D 0.97 . ?
C301 H30E 0.97 . ?
C301 H30F 0.97 . ?
C304 O303 1.444(18) . ?
C304 H30G 0.97 . ?
C304 H30H 0.97 . ?
