#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/88/1508856.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_1508856
loop_
_publ_author_name
'Li, Jing'
'Huang, Huanan'
'Liang, Weihong'
'Gao, Qun'
'Duan, Zheng'
_publ_section_title
;
 Catalytic C-h and C-s bond activation of thiophenes.
;
_journal_issue                   2
_journal_name_full               'Organic letters'
_journal_page_first              282
_journal_page_last               285
_journal_paper_doi               10.1021/ol303136x
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         '2(C96 H76 S2), 3.5(C6)'
_chemical_formula_sum            'C213 H201 S4'
_chemical_formula_weight         2888.98
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-07-13
_audit_creation_method
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_cell_angle_alpha                96.294(5)
_cell_angle_beta                 99.037(6)
_cell_angle_gamma                108.324(8)
_cell_formula_units_Z            1
_cell_length_a                   16.0668(17)
_cell_length_b                   16.7268(11)
_cell_length_c                   18.1635(8)
_cell_measurement_reflns_used    6521
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      63.5951
_cell_measurement_theta_min      2.9609
_cell_volume                     4510.0(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
  1 omega -111.00  -47.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -34.9673 -178.0000   90.0000 64

  2 omega -104.00  -14.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -34.9673  -57.0000 -120.0000 90

  3 omega  -54.00   34.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -34.9673   57.0000  120.0000 88

  4 omega  -72.00   38.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -34.9673   19.0000   60.0000 110

  5 omega   39.00   98.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       34.9673 -134.0000   61.0000 59

  6 omega   39.00   95.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      101.5359  -45.0000  -60.0000 56

  7 omega   30.00   86.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      101.5359  -30.0000  150.0000 56

  8 omega   34.00  123.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      101.5359  -61.0000  150.0000 89

  9 omega   29.00   88.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      101.5359  -30.0000 -120.0000 59

 10 omega   29.00  115.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      101.5359 -111.0000  -60.0000 86

 11 omega   33.00   99.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      101.5359  -45.0000    0.0000 66

 12 omega   59.00  150.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      101.5359  178.0000 -150.0000 91

 13 omega   30.00  108.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      101.5359  -94.0000  150.0000 78

 14 omega  106.00  169.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      101.5359   61.0000  -60.0000 63

 15 omega   32.00  130.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      101.5359  -77.0000  -60.0000 98

 16 omega   34.00  170.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      101.5359    0.0000   90.0000 136

 17 omega -104.00  -14.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -34.9673  -57.0000   90.0000 90

 18 omega -105.00   -5.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -34.9673  -77.0000    0.0000 100

 19 omega -105.00   -5.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -34.9673  -77.0000 -180.0000 100

 20 omega   57.00  111.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       34.9673  178.0000   30.0000 54
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0997348000
_diffrn_orient_matrix_UB_12      0.0090383000
_diffrn_orient_matrix_UB_13      0.0084510000
_diffrn_orient_matrix_UB_21      -0.0112117000
_diffrn_orient_matrix_UB_22      -0.0151204000
_diffrn_orient_matrix_UB_23      -0.0867362000
_diffrn_orient_matrix_UB_31      0.0244957000
_diffrn_orient_matrix_UB_32      0.0969867000
_diffrn_orient_matrix_UB_33      0.0006715000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29186
_diffrn_reflns_theta_full        63.67
_diffrn_reflns_theta_max         63.67
_diffrn_reflns_theta_min         2.96
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1543
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     997
_refine_ls_number_reflns         14744
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0741
_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)+(0.1296P)²+0.4194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2022
_refine_ls_wR_factor_ref         0.2454
_reflns_number_gt                9060
_reflns_number_total             14744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol303136x_si_002.cif
_cod_data_source_block           6a
_cod_original_cell_volume        4510.0(6)
_cod_database_code               1508856
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'C11 H10 S O2'
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     63.60
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S 0.46466(6) 0.74730(6) 0.70942(4) 0.0781(3) Uani 1 1 d .
S2 S 0.27159(6) 0.70647(5) 0.74346(5) 0.0808(3) Uani 1 1 d .
C1 C 0.4212(3) 0.6670(2) 0.9657(2) 0.0822(9) Uani 1 1 d .
H1 H 0.4108 0.6172 0.9320 0.099 Uiso 1 1 calc R
C2 C 0.3526(3) 0.6994(3) 0.9702(3) 0.0993(12) Uani 1 1 d .
H2 H 0.2963 0.6712 0.9396 0.119 Uiso 1 1 calc R
C3 C 0.3669(4) 0.7718(3) 1.0188(3) 0.1109(14) Uani 1 1 d .
H3 H 0.3207 0.7936 1.0216 0.133 Uiso 1 1 calc R
C4 C 0.4503(4) 0.8134(3) 1.0644(3) 0.1096(14) Uani 1 1 d .
H4 H 0.4601 0.8628 1.0983 0.131 Uiso 1 1 calc R
C5 C 0.5186(3) 0.7821(3) 1.0597(2) 0.0938(11) Uani 1 1 d .
H5 H 0.5748 0.8114 1.0900 0.113 Uiso 1 1 calc R
C6 C 0.5058(2) 0.7081(2) 1.01131(17) 0.0737(8) Uani 1 1 d .
C7 C 0.5785(2) 0.6712(2) 1.01071(17) 0.0725(8) Uani 1 1 d .
C8 C 0.6244(2) 0.6530(2) 1.07322(18) 0.0755(9) Uani 1 1 d .
C9 C 0.6107(3) 0.6684(2) 1.15149(19) 0.0823(10) Uani 1 1 d .
C10 C 0.5282(3) 0.6333(3) 1.1684(2) 0.0995(12) Uani 1 1 d .
H10 H 0.4804 0.5984 1.1307 0.119 Uiso 1 1 calc R
C11 C 0.5153(4) 0.6496(4) 1.2418(3) 0.1230(17) Uani 1 1 d .
H11 H 0.4589 0.6259 1.2527 0.148 Uiso 1 1 calc R
C12 C 0.5849(6) 0.7002(4) 1.2979(3) 0.131(2) Uani 1 1 d .
H12 H 0.5758 0.7118 1.3467 0.157 Uiso 1 1 calc R
C13 C 0.6673(5) 0.7335(4) 1.2821(3) 0.1206(18) Uani 1 1 d .
H13 H 0.7149 0.7667 1.3207 0.145 Uiso 1 1 calc R
C14 C 0.6816(3) 0.7189(3) 1.2095(2) 0.0989(12) Uani 1 1 d .
H14 H 0.7384 0.7427 1.1994 0.119 Uiso 1 1 calc R
C15 C 0.7175(3) 0.5361(2) 1.15659(18) 0.0791(9) Uani 1 1 d .
H15 H 0.6583 0.5241 1.1615 0.095 Uiso 1 1 calc R
C16 C 0.7731(4) 0.5067(3) 1.2037(2) 0.0976(13) Uani 1 1 d .
H16 H 0.7506 0.4743 1.2391 0.117 Uiso 1 1 calc R
C17 C 0.8593(4) 0.5244(3) 1.1990(3) 0.1195(16) Uani 1 1 d .
H17 H 0.8963 0.5043 1.2310 0.143 Uiso 1 1 calc R
C18 C 0.8931(4) 0.5723(4) 1.1465(3) 0.1355(19) Uani 1 1 d .
H18 H 0.9532 0.5859 1.1439 0.163 Uiso 1 1 calc R
C19 C 0.8364(3) 0.6004(3) 1.0974(3) 0.1111(14) Uani 1 1 d .
H19 H 0.8588 0.6312 1.0610 0.133 Uiso 1 1 calc R
C20 C 0.7481(2) 0.5832(2) 1.10199(18) 0.0771(9) Uani 1 1 d .
C21 C 0.6874(2) 0.6122(2) 1.04984(17) 0.0748(9) Uani 1 1 d .
C22 C 0.6793(2) 0.6051(2) 0.97347(19) 0.0777(9) Uani 1 1 d .
C23 C 0.7249(3) 0.5653(3) 0.9238(2) 0.0843(10) Uani 1 1 d .
C24 C 0.7154(3) 0.4795(3) 0.9205(3) 0.1032(13) Uani 1 1 d .
H24 H 0.6831 0.4478 0.9521 0.124 Uiso 1 1 calc R
C25 C 0.7530(5) 0.4414(4) 0.8714(4) 0.141(2) Uani 1 1 d .
H25 H 0.7457 0.3837 0.8690 0.169 Uiso 1 1 calc R
C26 C 0.8021(5) 0.4884(6) 0.8251(4) 0.163(3) Uani 1 1 d .
H26 H 0.8278 0.4622 0.7916 0.196 Uiso 1 1 calc R
C27 C 0.8129(5) 0.5715(5) 0.8283(4) 0.150(2) Uani 1 1 d .
H27 H 0.8463 0.6031 0.7974 0.179 Uiso 1 1 calc R
C28 C 0.7750(3) 0.6097(4) 0.8768(3) 0.1146(15) Uani 1 1 d .
H28 H 0.7830 0.6674 0.8783 0.137 Uiso 1 1 calc R
C29 C 0.6110(2) 0.6430(2) 0.94478(18) 0.0746(8) Uani 1 1 d .
C30 C 0.5903(2) 0.6489(2) 0.87046(18) 0.0741(8) Uani 1 1 d .
H30 H 0.6145 0.6194 0.8383 0.089 Uiso 1 1 calc R
C31 C 0.5372(2) 0.6934(2) 0.83403(18) 0.0746(8) Uani 1 1 d .
H31 H 0.5095 0.7228 0.8627 0.089 Uiso 1 1 calc R
C32 C 0.5267(2) 0.6936(2) 0.75920(17) 0.0694(8) Uani 1 1 d .
C33 C 0.5637(2) 0.6442(2) 0.70734(17) 0.0744(9) Uani 1 1 d .
C34 C 0.6520(3) 0.6783(3) 0.6983(2) 0.0895(11) Uani 1 1 d .
C35 C 0.6847(4) 0.6304(4) 0.6511(3) 0.1105(15) Uani 1 1 d .
H35 H 0.7439 0.6526 0.6458 0.133 Uiso 1 1 calc R
C36 C 0.6325(5) 0.5512(4) 0.6119(3) 0.1174(17) Uani 1 1 d .
C37 C 0.5464(4) 0.5181(3) 0.6205(2) 0.1060(14) Uani 1 1 d .
H37 H 0.5108 0.4644 0.5936 0.127 Uiso 1 1 calc R
C38 C 0.5098(3) 0.5628(2) 0.6688(2) 0.0840(10) Uani 1 1 d .
C39 C 0.7114(3) 0.7666(4) 0.7375(3) 0.1232(16) Uani 1 1 d .
H39A H 0.7037 0.8077 0.7064 0.185 Uiso 1 1 calc R
H39B H 0.7727 0.7693 0.7459 0.185 Uiso 1 1 calc R
H39C H 0.6955 0.7792 0.7851 0.185 Uiso 1 1 calc R
C40 C 0.6715(6) 0.5011(5) 0.5590(4) 0.185(3) Uani 1 1 d .
H40A H 0.6898 0.5331 0.5201 0.278 Uiso 1 1 calc R
H40B H 0.6267 0.4470 0.5363 0.278 Uiso 1 1 calc R
H40C H 0.7222 0.4918 0.5875 0.278 Uiso 1 1 calc R
C41 C 0.4153(3) 0.5225(3) 0.6788(3) 0.1060(13) Uani 1 1 d .
H41A H 0.4161 0.4988 0.7246 0.159 Uiso 1 1 calc R
H41B H 0.3827 0.4780 0.6366 0.159 Uiso 1 1 calc R
H41C H 0.3869 0.5651 0.6818 0.159 Uiso 1 1 calc R
C42 C 0.5204(3) 0.9093(2) 0.9025(2) 0.0881(10) Uani 1 1 d .
H42 H 0.4707 0.8826 0.9222 0.106 Uiso 1 1 calc R
C43 C 0.5943(4) 0.9722(3) 0.9495(3) 0.1082(14) Uani 1 1 d .
H43 H 0.5939 0.9877 1.0001 0.130 Uiso 1 1 calc R
C44 C 0.6671(4) 1.0109(3) 0.9207(4) 0.1249(17) Uani 1 1 d .
H44 H 0.7166 1.0525 0.9522 0.150 Uiso 1 1 calc R
C45 C 0.6684(3) 0.9893(3) 0.8465(4) 0.1227(16) Uani 1 1 d .
H45 H 0.7181 1.0169 0.8271 0.147 Uiso 1 1 calc R
C46 C 0.5952(3) 0.9259(3) 0.7998(3) 0.0984(12) Uani 1 1 d .
H46 H 0.5968 0.9100 0.7495 0.118 Uiso 1 1 calc R
C47 C 0.5201(2) 0.8864(2) 0.8274(2) 0.0787(9) Uani 1 1 d .
C48 C 0.4420(2) 0.8172(2) 0.77839(18) 0.0732(9) Uani 1 1 d .
C49 C 0.3555(2) 0.8071(2) 0.78081(18) 0.0749(9) Uani 1 1 d .
C50 C 0.3220(3) 0.8732(2) 0.8141(2) 0.0835(10) Uani 1 1 d .
C51 C 0.2560(3) 0.8538(3) 0.8560(2) 0.1046(13) Uani 1 1 d .
H51 H 0.2353 0.7991 0.8674 0.126 Uiso 1 1 calc R
C52 C 0.2199(4) 0.9138(5) 0.8813(3) 0.137(2) Uani 1 1 d .
H52 H 0.1763 0.8998 0.9104 0.165 Uiso 1 1 calc R
C53 C 0.2488(5) 0.9946(5) 0.8631(4) 0.147(3) Uani 1 1 d .
H53 H 0.2241 1.0350 0.8794 0.176 Uiso 1 1 calc R
C54 C 0.3139(4) 1.0152(3) 0.8212(3) 0.1242(18) Uani 1 1 d .
H54 H 0.3334 1.0698 0.8090 0.149 Uiso 1 1 calc R
C55 C 0.3512(3) 0.9546(3) 0.7967(2) 0.0965(12) Uani 1 1 d .
H55 H 0.3958 0.9691 0.7687 0.116 Uiso 1 1 calc R
C56 C 0.3915(3) 0.9372(3) 0.5889(3) 0.0999(12) Uani 1 1 d .
H56 H 0.3737 0.8846 0.5572 0.120 Uiso 1 1 calc R
C57 C 0.4784(3) 0.9710(4) 0.6332(4) 0.1241(17) Uani 1 1 d .
H57 H 0.5177 0.9406 0.6309 0.149 Uiso 1 1 calc R
C58 C 0.5057(4) 1.0487(4) 0.6798(4) 0.139(2) Uani 1 1 d .
H58 H 0.5632 1.0708 0.7094 0.166 Uiso 1 1 calc R
C59 C 0.4486(4) 1.0930(3) 0.6827(4) 0.140(2) Uani 1 1 d .
H59 H 0.4675 1.1462 0.7137 0.168 Uiso 1 1 calc R
C60 C 0.3626(3) 1.0602(2) 0.6402(3) 0.0997(13) Uani 1 1 d .
H60 H 0.3240 1.0912 0.6436 0.120 Uiso 1 1 calc R
C61 C 0.3323(2) 0.9814(2) 0.5920(2) 0.0806(9) Uani 1 1 d .
C62 C 0.2416(2) 0.9516(2) 0.54253(19) 0.0741(8) Uani 1 1 d .
C63 C 0.2148(3) 0.9991(2) 0.49270(19) 0.0769(9) Uani 1 1 d .
C64 C 0.2719(3) 1.0841(2) 0.4823(2) 0.0802(9) Uani 1 1 d .
C65 C 0.3525(3) 1.0930(3) 0.4595(3) 0.1087(14) Uani 1 1 d .
H65 H 0.3683 1.0449 0.4476 0.130 Uiso 1 1 calc R
C66 C 0.4105(4) 1.1741(3) 0.4543(3) 0.1218(17) Uani 1 1 d .
H66 H 0.4652 1.1797 0.4407 0.146 Uiso 1 1 calc R
C67 C 0.3862(4) 1.2446(3) 0.4693(3) 0.1053(14) Uani 1 1 d .
H67 H 0.4238 1.2983 0.4651 0.126 Uiso 1 1 calc R
C68 C 0.3079(4) 1.2358(3) 0.4901(3) 0.1038(13) Uani 1 1 d .
H68 H 0.2919 1.2840 0.5007 0.125 Uiso 1 1 calc R
C69 C 0.2501(3) 1.1566(2) 0.4960(2) 0.0877(10) Uani 1 1 d .
H69 H 0.1957 1.1525 0.5096 0.105 Uiso 1 1 calc R
C70 C 0.1082(4) 1.0223(3) 0.3388(2) 0.1141(15) Uani 1 1 d .
H70 H 0.1673 1.0289 0.3366 0.137 Uiso 1 1 calc R
C71 C 0.0570(5) 1.0518(4) 0.2859(3) 0.144(2) Uani 1 1 d .
H71 H 0.0824 1.0776 0.2482 0.173 Uiso 1 1 calc R
C72 C -0.0288(5) 1.0437(3) 0.2885(3) 0.139(2) Uani 1 1 d .
H72 H -0.0614 1.0642 0.2529 0.167 Uiso 1 1 calc R
C73 C -0.0684(4) 1.0054(3) 0.3432(3) 0.1193(16) Uani 1 1 d .
H73 H -0.1276 0.9997 0.3445 0.143 Uiso 1 1 calc R
C74 C -0.0191(3) 0.9751(3) 0.3969(2) 0.0966(12) Uani 1 1 d .
H74 H -0.0455 0.9495 0.4343 0.116 Uiso 1 1 calc R
C75 C 0.0697(3) 0.9831(2) 0.3946(2) 0.0847(10) Uani 1 1 d .
C76 C 0.1218(3) 0.9514(2) 0.45172(19) 0.0763(9) Uani 1 1 d .
C77 C 0.0942(2) 0.8748(2) 0.47671(19) 0.0736(8) Uani 1 1 d .
C78 C 0.0073(3) 0.8049(2) 0.4505(2) 0.0833(10) Uani 1 1 d .
C79 C -0.0254(3) 0.7725(3) 0.3739(3) 0.1049(13) Uani 1 1 d .
H79 H 0.0079 0.7955 0.3390 0.126 Uiso 1 1 calc R
C80 C -0.1054(4) 0.7076(3) 0.3486(4) 0.136(2) Uani 1 1 d .
H80 H -0.1261 0.6884 0.2969 0.163 Uiso 1 1 calc R
C81 C -0.1543(4) 0.6713(3) 0.3963(5) 0.144(3) Uani 1 1 d .
H81 H -0.2079 0.6263 0.3783 0.173 Uiso 1 1 calc R
C82 C -0.1244(4) 0.7012(3) 0.4731(5) 0.135(2) Uani 1 1 d .
H82 H -0.1578 0.6759 0.5070 0.162 Uiso 1 1 calc R
C83 C -0.0443(3) 0.7692(2) 0.5000(3) 0.0970(12) Uani 1 1 d .
H83 H -0.0257 0.7905 0.5516 0.116 Uiso 1 1 calc R
C84 C 0.1671(2) 0.87129(19) 0.53517(18) 0.0691(8) Uani 1 1 d .
C85 C 0.1595(2) 0.80300(19) 0.57258(17) 0.0696(8) Uani 1 1 d .
H85 H 0.1071 0.7564 0.5550 0.083 Uiso 1 1 calc R
C86 C 0.2198(2) 0.7932(2) 0.63416(18) 0.0708(8) Uani 1 1 d .
H86 H 0.2744 0.8368 0.6524 0.085 Uiso 1 1 calc R
C87 C 0.2009(2) 0.72295(19) 0.66704(18) 0.0674(8) Uani 1 1 d .
C88 C 0.1183(2) 0.64476(19) 0.64486(17) 0.0674(8) Uani 1 1 d .
C89 C 0.0417(3) 0.6423(2) 0.6725(2) 0.0785(9) Uani 1 1 d .
C90 C -0.0280(3) 0.5660(3) 0.6599(2) 0.0908(11) Uani 1 1 d .
H90 H -0.0794 0.5644 0.6779 0.109 Uiso 1 1 calc R
C91 C -0.0244(3) 0.4917(2) 0.6216(2) 0.0933(12) Uani 1 1 d .
C92 C 0.0489(3) 0.4960(2) 0.5917(2) 0.0897(11) Uani 1 1 d .
H92 H 0.0503 0.4471 0.5628 0.108 Uiso 1 1 calc R
C93 C 0.1221(3) 0.5710(2) 0.60274(19) 0.0765(9) Uani 1 1 d .
C94 C 0.0347(3) 0.7208(3) 0.7172(3) 0.1062(13) Uani 1 1 d .
H94A H 0.0710 0.7324 0.7671 0.159 Uiso 1 1 calc R
H94B H -0.0266 0.7111 0.7209 0.159 Uiso 1 1 calc R
H94C H 0.0552 0.7688 0.6921 0.159 Uiso 1 1 calc R
C95 C -0.0993(4) 0.4064(3) 0.6148(3) 0.137(2) Uani 1 1 d .
H95A H -0.0887 0.3812 0.6588 0.206 Uiso 1 1 calc R
H95B H -0.1005 0.3687 0.5705 0.206 Uiso 1 1 calc R
H95C H -0.1557 0.4158 0.6108 0.206 Uiso 1 1 calc R
C96 C 0.2031(3) 0.5706(3) 0.5705(3) 0.1057(13) Uani 1 1 d .
H96A H 0.2254 0.6222 0.5504 0.159 Uiso 1 1 calc R
H96B H 0.1866 0.5221 0.5308 0.159 Uiso 1 1 calc R
H96C H 0.2488 0.5671 0.6097 0.159 Uiso 1 1 calc R
C100 C 0.7320(12) 0.2308(10) 0.6983(10) 0.307(8) Uani 1 1 d DU
C101 C 0.7026(11) 0.2019(11) 0.6185(10) 0.310(8) Uani 1 1 d DU
C102 C 0.6420(11) 0.2602(10) 0.5943(12) 0.336(8) Uani 1 1 d DU
C106 C 0.049(2) 0.023(3) -0.005(3) 0.43(3) Uani 0.50 1 d PDU
C107 C 0.092(2) 0.115(3) 0.033(2) 0.41(2) Uani 0.50 1 d PDU
C108 C 0.1812(17) 0.1440(13) 0.0092(15) 0.263(10) Uani 0.50 1 d PDU
C103 C 1.0767(13) 0.6881(15) 0.9496(14) 0.401(14) Uani 1 1 d .
C104 C 1.0740(13) 0.6138(16) 0.9764(12) 0.354(11) Uani 1 1 d .
C105 C 1.0039(11) 0.5390(10) 0.9835(10) 0.277(6) Uani 1 1 d .
C97 C 0.8965(15) 0.1835(13) 0.8300(13) 0.401(11) Uani 1 1 d DU
C98 C 0.8319(18) 0.2201(17) 0.7912(17) 0.445(15) Uani 1 1 d DU
C99 C 0.7883(15) 0.1733(14) 0.7123(16) 0.359(11) Uani 1 1 d DU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
S S 0.3331 0.5567 '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_3
C32 S1 C48 106.53(15) .
C87 S2 C49 106.32(15) .
C2 C1 H1 119.7 .
C2 C1 C6 120.6(4) .
C6 C1 H1 119.7 .
C1 C2 H2 119.9 .
C3 C2 C1 120.2(4) .
C3 C2 H2 119.9 .
C2 C3 H3 120.1 .
C2 C3 C4 119.9(4) .
C4 C3 H3 120.1 .
C3 C4 H4 119.9 .
C5 C4 C3 120.1(4) .
C5 C4 H4 119.9 .
C4 C5 H5 119.3 .
C4 C5 C6 121.4(4) .
C6 C5 H5 119.3 .
C1 C6 C7 121.2(3) .
C5 C6 C1 117.7(4) .
C5 C6 C7 120.9(3) .
C8 C7 C6 124.8(3) .
C8 C7 C29 107.5(3) .
C29 C7 C6 127.5(3) .
C7 C8 C9 125.6(3) .
C7 C8 C21 109.3(3) .
C21 C8 C9 125.1(3) .
C10 C9 C8 120.7(4) .
C10 C9 C14 118.7(4) .
C14 C9 C8 120.6(4) .
C9 C10 H10 119.8 .
C9 C10 C11 120.4(5) .
C11 C10 H10 119.8 .
C10 C11 H11 119.8 .
C12 C11 C10 120.4(6) .
C12 C11 H11 119.8 .
C11 C12 H12 120.1 .
C13 C12 C11 119.7(5) .
C13 C12 H12 120.1 .
C12 C13 H13 119.5 .
C12 C13 C14 121.0(5) .
C14 C13 H13 119.5 .
C9 C14 H14 120.1 .
C13 C14 C9 119.8(5) .
C13 C14 H14 120.1 .
C16 C15 H15 119.3 .
C16 C15 C20 121.4(4) .
C20 C15 H15 119.3 .
C15 C16 H16 119.7 .
C17 C16 C15 120.7(4) .
C17 C16 H16 119.7 .
C16 C17 H17 120.0 .
C16 C17 C18 120.0(4) .
C18 C17 H17 120.0 .
C17 C18 H18 120.3 .
C17 C18 C19 119.5(5) .
C19 C18 H18 120.3 .
C18 C19 H19 119.5 .
C20 C19 C18 121.1(4) .
C20 C19 H19 119.5 .
C15 C20 C21 121.3(3) .
C19 C20 C15 117.3(3) .
C19 C20 C21 121.4(3) .
C8 C21 C20 124.7(3) .
C22 C21 C8 108.9(3) .
C22 C21 C20 126.5(3) .
C21 C22 C23 129.0(3) .
C21 C22 C29 107.7(3) .
C23 C22 C29 123.3(3) .
C24 C23 C22 120.4(3) .
C28 C23 C22 122.3(4) .
C28 C23 C24 117.3(4) .
C23 C24 H24 119.8 .
C25 C24 C23 120.5(5) .
C25 C24 H24 119.8 .
C24 C25 H25 120.0 .
C24 C25 C26 120.0(6) .
C26 C25 H25 120.0 .
C25 C26 H26 119.9 .
C27 C26 C25 120.2(6) .
C27 C26 H26 119.9 .
C26 C27 H27 120.0 .
C26 C27 C28 120.0(6) .
C28 C27 H27 120.0 .
C23 C28 H28 119.0 .
C27 C28 C23 122.0(5) .
C27 C28 H28 119.0 .
C7 C29 C22 106.6(3) .
C30 C29 C7 131.4(3) .
C30 C29 C22 122.0(3) .
C29 C30 H30 114.9 .
C29 C30 C31 130.1(3) .
C31 C30 H30 114.9 .
C30 C31 H31 119.4 .
C32 C31 C30 121.2(3) .
C32 C31 H31 119.4 .
C31 C32 S1 124.8(3) .
C31 C32 C33 123.6(3) .
C33 C32 S1 111.5(2) .
C34 C33 C32 120.4(3) .
C38 C33 C32 119.6(3) .
C38 C33 C34 119.9(4) .
C33 C34 C39 121.4(4) .
C35 C34 C33 119.0(4) .
C35 C34 C39 119.6(4) .
C34 C35 H35 119.1 .
C36 C35 C34 121.8(5) .
C36 C35 H35 119.1 .
C35 C36 C40 119.8(6) .
C37 C36 C35 119.2(4) .
C37 C36 C40 120.9(7) .
C36 C37 H37 119.1 .
C36 C37 C38 121.7(5) .
C38 C37 H37 119.1 .
C33 C38 C37 118.3(4) .
C33 C38 C41 121.7(3) .
C37 C38 C41 120.0(4) .
C34 C39 H39A 109.5 .
C34 C39 H39B 109.5 .
C34 C39 H39C 109.5 .
H39A C39 H39B 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
C36 C40 H40A 109.5 .
C36 C40 H40B 109.5 .
C36 C40 H40C 109.5 .
H40A C40 H40B 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C38 C41 H41A 109.5 .
C38 C41 H41B 109.5 .
C38 C41 H41C 109.5 .
H41A C41 H41B 109.5 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
C43 C42 H42 119.7 .
C47 C42 H42 119.7 .
C47 C42 C43 120.6(4) .
C42 C43 H43 120.2 .
C44 C43 C42 119.6(5) .
C44 C43 H43 120.2 .
C43 C44 H44 119.6 .
C43 C44 C45 120.8(5) .
C45 C44 H44 119.6 .
C44 C45 H45 120.2 .
C44 C45 C46 119.7(5) .
C46 C45 H45 120.2 .
C45 C46 H46 119.7 .
C47 C46 C45 120.6(5) .
C47 C46 H46 119.7 .
C42 C47 C46 118.6(4) .
C42 C47 C48 120.2(4) .
C46 C47 C48 121.2(4) .
C47 C48 S1 117.3(3) .
C49 C48 S1 118.5(3) .
C49 C48 C47 124.2(3) .
C48 C49 S2 119.4(3) .
C48 C49 C50 126.0(3) .
C50 C49 S2 114.6(3) .
C51 C50 C49 121.9(4) .
C51 C50 C55 118.5(4) .
C55 C50 C49 119.3(4) .
C50 C51 H51 119.2 .
C50 C51 C52 121.6(6) .
C52 C51 H51 119.2 .
C51 C52 H52 120.2 .
C51 C52 C53 119.6(6) .
C53 C52 H52 120.2 .
C52 C53 H53 120.0 .
C54 C53 C52 120.0(6) .
C54 C53 H53 120.0 .
C53 C54 H54 119.9 .
C53 C54 C55 120.1(6) .
C55 C54 H54 119.9 .
C50 C55 C54 120.2(5) .
C50 C55 H55 119.9 .
C54 C55 H55 119.9 .
C57 C56 H56 119.8 .
C61 C56 H56 119.8 .
C61 C56 C57 120.4(5) .
C56 C57 H57 119.8 .
C58 C57 C56 120.4(5) .
C58 C57 H57 119.8 .
C57 C58 H58 120.1 .
C59 C58 C57 119.8(5) .
C59 C58 H58 120.1 .
C58 C59 H59 119.7 .
C58 C59 C60 120.6(5) .
C60 C59 H59 119.7 .
C59 C60 H60 119.3 .
C59 C60 C61 121.4(5) .
C61 C60 H60 119.3 .
C56 C61 C60 117.5(4) .
C56 C61 C62 122.7(4) .
C60 C61 C62 119.6(3) .
C63 C62 C61 122.6(3) .
C63 C62 C84 107.8(3) .
C84 C62 C61 129.6(3) .
C62 C63 C64 124.3(3) .
C62 C63 C76 109.3(3) .
C76 C63 C64 126.4(3) .
C65 C64 C63 119.7(3) .
C69 C64 C63 122.9(4) .
C69 C64 C65 117.3(3) .
C64 C65 H65 119.7 .
C64 C65 C66 120.6(4) .
C66 C65 H65 119.7 .
C65 C66 H66 120.1 .
C67 C66 C65 119.9(5) .
C67 C66 H66 120.1 .
C66 C67 H67 120.3 .
C68 C67 C66 119.5(4) .
C68 C67 H67 120.3 .
C67 C68 H68 119.2 .
C67 C68 C69 121.5(4) .
C69 C68 H68 119.2 .
C64 C69 C68 121.1(4) .
C64 C69 H69 119.4 .
C68 C69 H69 119.4 .
C71 C70 H70 120.4 .
C75 C70 H70 120.4 .
C75 C70 C71 119.3(5) .
C70 C71 H71 119.4 .
C72 C71 C70 121.3(5) .
C72 C71 H71 119.4 .
C71 C72 H72 119.7 .
C71 C72 C73 120.7(5) .
C73 C72 H72 119.7 .
C72 C73 H73 120.2 .
C72 C73 C74 119.5(6) .
C74 C73 H73 120.2 .
C73 C74 H74 119.9 .
C75 C74 C73 120.2(5) .
C75 C74 H74 119.9 .
C70 C75 C74 119.0(4) .
C70 C75 C76 120.9(4) .
C74 C75 C76 120.1(3) .
C75 C76 C63 124.8(3) .
C77 C76 C63 107.9(3) .
C77 C76 C75 127.3(3) .
C76 C77 C78 127.5(3) .
C76 C77 C84 108.6(3) .
C84 C77 C78 123.9(3) .
C79 C78 C77 120.6(4) .
C83 C78 C77 122.1(4) .
C83 C78 C79 117.3(4) .
C78 C79 H79 119.3 .
C80 C79 C78 121.4(5) .
C80 C79 H79 119.3 .
C79 C80 H80 119.2 .
C81 C80 C79 121.5(6) .
C81 C80 H80 119.2 .
C80 C81 H81 120.5 .
C80 C81 C82 119.1(5) .
C82 C81 H81 120.5 .
C81 C82 H82 119.8 .
C81 C82 C83 120.4(6) .
C83 C82 H82 119.8 .
C78 C83 C82 120.2(5) .
C78 C83 H83 119.9 .
C82 C83 H83 119.9 .
C62 C84 C77 106.5(3) .
C85 C84 C62 130.8(3) .
C85 C84 C77 122.7(3) .
C84 C85 H85 115.3 .
C84 C85 C86 129.4(3) .
C86 C85 H85 115.3 .
C85 C86 H86 118.8 .
C87 C86 C85 122.4(3) .
C87 C86 H86 118.8 .
C86 C87 S2 125.0(3) .
C86 C87 C88 127.2(3) .
C88 C87 S2 107.8(2) .
C89 C88 C87 120.4(3) .
C89 C88 C93 119.9(3) .
C93 C88 C87 119.4(3) .
C88 C89 C94 121.4(3) .
C90 C89 C88 118.7(3) .
C90 C89 C94 119.8(4) .
C89 C90 H90 118.8 .
C89 C90 C91 122.5(4) .
C91 C90 H90 118.8 .
C90 C91 C95 121.1(5) .
C92 C91 C90 118.1(4) .
C92 C91 C95 120.8(5) .
C91 C92 H92 118.8 .
C91 C92 C93 122.3(4) .
C93 C92 H92 118.8 .
C88 C93 C96 122.0(3) .
C92 C93 C88 118.3(4) .
C92 C93 C96 119.7(4) .
C89 C94 H94A 109.5 .
C89 C94 H94B 109.5 .
C89 C94 H94C 109.5 .
H94A C94 H94B 109.5 .
H94A C94 H94C 109.5 .
H94B C94 H94C 109.5 .
C91 C95 H95A 109.5 .
C91 C95 H95B 109.5 .
C91 C95 H95C 109.5 .
H95A C95 H95B 109.5 .
H95A C95 H95C 109.5 .
H95B C95 H95C 109.5 .
C93 C96 H96A 109.5 .
C93 C96 H96B 109.5 .
C93 C96 H96C 109.5 .
H96A C96 H96B 109.5 .
H96A C96 H96C 109.5 .
H96B C96 H96C 109.5 .
C101 C100 C99 96.6(19) .
C100 C101 C102 102.4(18) .
C107 C106 C106 115(5) 2
C108 C107 C106 104(2) .
C103 C104 C105 135(2) .
C104 C105 C105 137(2) 2_767
C97 C98 C99 113(2) .
C98 C99 C100 93.3(19) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C32 1.754(3) .
S1 C48 1.777(4) .
S2 C49 1.774(4) .
S2 C87 1.755(3) .
C1 H1 0.9300 .
C1 C2 1.383(6) .
C1 C6 1.393(5) .
C2 H2 0.9300 .
C2 C3 1.351(7) .
C3 H3 0.9300 .
C3 C4 1.380(7) .
C4 H4 0.9300 .
C4 C5 1.364(6) .
C5 H5 0.9300 .
C5 C6 1.376(5) .
C6 C7 1.483(5) .
C7 C8 1.372(4) .
C7 C29 1.469(5) .
C8 C9 1.480(5) .
C8 C21 1.475(5) .
C9 C10 1.369(6) .
C9 C14 1.394(5) .
C10 H10 0.9300 .
C10 C11 1.392(6) .
C11 H11 0.9300 .
C11 C12 1.364(8) .
C12 H12 0.9300 .
C12 C13 1.355(8) .
C13 H13 0.9300 .
C13 C14 1.383(7) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C15 C16 1.377(5) .
C15 C20 1.387(5) .
C16 H16 0.9300 .
C16 C17 1.342(7) .
C17 H17 0.9300 .
C17 C18 1.378(8) .
C18 H18 0.9300 .
C18 C19 1.397(6) .
C19 H19 0.9300 .
C19 C20 1.375(6) .
C20 C21 1.480(5) .
C21 C22 1.361(5) .
C22 C23 1.475(5) .
C22 C29 1.485(5) .
C23 C24 1.388(6) .
C23 C28 1.382(6) .
C24 H24 0.9300 .
C24 C25 1.363(7) .
C25 H25 0.9300 .
C25 C26 1.382(9) .
C26 H26 0.9300 .
C26 C27 1.339(9) .
C27 H27 0.9300 .
C27 C28 1.357(7) .
C28 H28 0.9300 .
C29 C30 1.361(4) .
C30 H30 0.9300 .
C30 C31 1.432(5) .
C31 H31 0.9300 .
C31 C32 1.344(4) .
C32 C33 1.496(5) .
C33 C34 1.397(5) .
C33 C38 1.397(5) .
C34 C35 1.381(6) .
C34 C39 1.507(6) .
C35 H35 0.9300 .
C35 C36 1.368(7) .
C36 C37 1.360(7) .
C36 C40 1.537(7) .
C37 H37 0.9300 .
C37 C38 1.403(6) .
C38 C41 1.504(6) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 H42 0.9300 .
C42 C43 1.395(6) .
C42 C47 1.376(5) .
C43 H43 0.9300 .
C43 C44 1.359(7) .
C44 H44 0.9300 .
C44 C45 1.362(8) .
C45 H45 0.9300 .
C45 C46 1.390(6) .
C46 H46 0.9300 .
C46 C47 1.380(6) .
C47 C48 1.488(5) .
C48 C49 1.355(5) .
C49 C50 1.485(5) .
C50 C51 1.378(6) .
C50 C55 1.384(6) .
C51 H51 0.9300 .
C51 C52 1.379(8) .
C52 H52 0.9300 .
C52 C53 1.379(9) .
C53 H53 0.9300 .
C53 C54 1.369(9) .
C54 H54 0.9300 .
C54 C55 1.397(7) .
C55 H55 0.9300 .
C56 H56 0.9300 .
C56 C57 1.402(7) .
C56 C61 1.380(5) .
C57 H57 0.9300 .
C57 C58 1.373(8) .
C58 H58 0.9300 .
C58 C59 1.350(8) .
C59 H59 0.9300 .
C59 C60 1.380(6) .
C60 H60 0.9300 .
C60 C61 1.396(5) .
C61 C62 1.487(5) .
C62 C63 1.373(5) .
C62 C84 1.467(5) .
C63 C64 1.481(5) .
C63 C76 1.481(5) .
C64 C65 1.390(6) .
C64 C69 1.372(5) .
C65 H65 0.9300 .
C65 C66 1.406(6) .
C66 H66 0.9300 .
C66 C67 1.367(7) .
C67 H67 0.9300 .
C67 C68 1.339(6) .
C68 H68 0.9300 .
C68 C69 1.385(6) .
C69 H69 0.9300 .
C70 H70 0.9300 .
C70 C71 1.397(7) .
C70 C75 1.388(6) .
C71 H71 0.9300 .
C71 C72 1.351(9) .
C72 H72 0.9300 .
C72 C73 1.372(8) .
C73 H73 0.9300 .
C73 C74 1.398(6) .
C74 H74 0.9300 .
C74 C75 1.399(6) .
C75 C76 1.480(5) .
C76 C77 1.370(5) .
C77 C78 1.479(5) .
C77 C84 1.472(5) .
C78 C79 1.391(6) .
C78 C83 1.375(6) .
C79 H79 0.9300 .
C79 C80 1.368(7) .
C80 H80 0.9300 .
C80 C81 1.329(9) .
C81 H81 0.9300 .
C81 C82 1.383(9) .
C82 H82 0.9300 .
C82 C83 1.396(7) .
C83 H83 0.9300 .
C84 C85 1.375(4) .
C85 H85 0.9300 .
C85 C86 1.420(5) .
C86 H86 0.9300 .
C86 C87 1.348(4) .
C87 C88 1.502(4) .
C88 C89 1.392(5) .
C88 C93 1.403(5) .
C89 C90 1.375(5) .
C89 C94 1.512(5) .
C90 H90 0.9300 .
C90 C91 1.379(6) .
C91 C92 1.358(6) .
C91 C95 1.527(6) .
C92 H92 0.9300 .
C92 C93 1.392(5) .
C93 C96 1.511(6) .
C94 H94A 0.9600 .
C94 H94B 0.9600 .
C94 H94C 0.9600 .
C95 H95A 0.9600 .
C95 H95B 0.9600 .
C95 H95C 0.9600 .
C96 H96A 0.9600 .
C96 H96B 0.9600 .
C96 H96C 0.9600 .
C100 C101 1.431(14) .
C100 C99 1.529(16) .
C101 C102 1.628(15) .
C106 C106 1.58(6) 2
C106 C107 1.517(19) .
C107 C108 1.515(19) .
C103 C104 1.37(2) .
C104 C105 1.43(2) .
C105 C105 1.47(3) 2_767
C97 C98 1.488(17) .
C98 C99 1.500(17) .
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_4
S1 C32 C33 C34 97.9(3) . .
S1 C32 C33 C38 -83.2(3) . .
S1 C48 C49 S2 23.3(3) . .
S1 C48 C49 C50 -158.1(3) . .
S2 C49 C50 C51 39.3(4) . .
S2 C49 C50 C55 -134.3(3) . .
S2 C87 C88 C89 95.9(3) . .
S2 C87 C88 C93 -77.3(3) . .
C1 C2 C3 C4 -0.2(7) . .
C1 C6 C7 C8 -123.5(4) . .
C1 C6 C7 C29 52.6(5) . .
C2 C1 C6 C5 -0.8(5) . .
C2 C1 C6 C7 176.0(3) . .
C2 C3 C4 C5 0.8(7) . .
C3 C4 C5 C6 -1.3(7) . .
C4 C5 C6 C1 1.3(6) . .
C4 C5 C6 C7 -175.5(4) . .
C5 C6 C7 C8 53.2(5) . .
C5 C6 C7 C29 -130.7(4) . .
C6 C1 C2 C3 0.2(6) . .
C6 C7 C8 C9 -1.3(6) . .
C6 C7 C8 C21 176.5(3) . .
C6 C7 C29 C22 -175.8(3) . .
C6 C7 C29 C30 6.1(6) . .
C7 C8 C9 C10 57.0(5) . .
C7 C8 C9 C14 -123.1(4) . .
C7 C8 C21 C20 -179.7(3) . .
C7 C8 C21 C22 -0.4(4) . .
C7 C29 C30 C31 7.9(7) . .
C8 C7 C29 C22 0.8(4) . .
C8 C7 C29 C30 -177.2(4) . .
C8 C9 C10 C11 -178.6(4) . .
C8 C9 C14 C13 179.2(4) . .
C8 C21 C22 C23 -176.9(4) . .
C8 C21 C22 C29 0.9(4) . .
C9 C8 C21 C20 -2.0(6) . .
C9 C8 C21 C22 177.3(4) . .
C9 C10 C11 C12 -0.5(7) . .
C10 C9 C14 C13 -0.9(6) . .
C10 C11 C12 C13 -1.1(8) . .
C11 C12 C13 C14 1.8(8) . .
C12 C13 C14 C9 -0.8(7) . .
C14 C9 C10 C11 1.5(6) . .
C15 C16 C17 C18 0.0(8) . .
C15 C20 C21 C8 46.5(5) . .
C15 C20 C21 C22 -132.7(4) . .
C16 C15 C20 C19 -0.9(6) . .
C16 C15 C20 C21 178.0(3) . .
C16 C17 C18 C19 -1.6(9) . .
C17 C18 C19 C20 2.0(9) . .
C18 C19 C20 C15 -0.7(7) . .
C18 C19 C20 C21 -179.6(5) . .
C19 C20 C21 C8 -134.7(4) . .
C19 C20 C21 C22 46.1(6) . .
C20 C15 C16 C17 1.3(6) . .
C20 C21 C22 C23 2.4(6) . .
C20 C21 C22 C29 -179.8(3) . .
C21 C8 C9 C10 -120.3(4) . .
C21 C8 C9 C14 59.6(5) . .
C21 C22 C23 C24 59.3(6) . .
C21 C22 C23 C28 -123.5(5) . .
C21 C22 C29 C7 -1.1(4) . .
C21 C22 C29 C30 177.2(3) . .
C22 C23 C24 C25 176.1(5) . .
C22 C23 C28 C27 -176.5(5) . .
C22 C29 C30 C31 -169.9(4) . .
C23 C22 C29 C7 176.9(3) . .
C23 C22 C29 C30 -4.8(6) . .
C23 C24 C25 C26 0.9(9) . .
C24 C23 C28 C27 0.8(8) . .
C24 C25 C26 C27 0.0(12) . .
C25 C26 C27 C28 -0.5(12) . .
C26 C27 C28 C23 0.1(10) . .
C28 C23 C24 C25 -1.3(7) . .
C29 C7 C8 C9 -178.0(3) . .
C29 C7 C8 C21 -0.3(4) . .
C29 C22 C23 C24 -118.2(4) . .
C29 C22 C23 C28 59.0(6) . .
C29 C30 C31 C32 178.0(4) . .
C30 C31 C32 S1 -179.0(3) . .
C30 C31 C32 C33 3.9(5) . .
C31 C32 C33 C34 -84.6(4) . .
C31 C32 C33 C38 94.4(4) . .
C32 S1 C48 C47 63.2(3) . .
C32 S1 C48 C49 -119.9(3) . .
C32 C33 C34 C35 178.8(3) . .
C32 C33 C34 C39 -2.5(5) . .
C32 C33 C38 C37 179.9(3) . .
C32 C33 C38 C41 -0.9(5) . .
C33 C34 C35 C36 1.3(6) . .
C34 C33 C38 C37 -1.1(5) . .
C34 C33 C38 C41 178.0(3) . .
C34 C35 C36 C37 -1.0(7) . .
C34 C35 C36 C40 178.9(5) . .
C35 C36 C37 C38 -0.3(7) . .
C36 C37 C38 C33 1.4(6) . .
C36 C37 C38 C41 -177.8(4) . .
C38 C33 C34 C35 -0.2(5) . .
C38 C33 C34 C39 178.5(3) . .
C39 C34 C35 C36 -177.5(4) . .
C40 C36 C37 C38 179.7(5) . .
C42 C43 C44 C45 0.5(8) . .
C42 C47 C48 S1 -142.3(3) . .
C42 C47 C48 C49 41.0(5) . .
C43 C42 C47 C46 1.1(6) . .
C43 C42 C47 C48 178.0(3) . .
C43 C44 C45 C46 -1.3(8) . .
C44 C45 C46 C47 1.9(7) . .
C45 C46 C47 C42 -1.8(6) . .
C45 C46 C47 C48 -178.7(4) . .
C46 C47 C48 S1 34.6(4) . .
C46 C47 C48 C49 -142.1(4) . .
C47 C42 C43 C44 -0.4(7) . .
C47 C48 C49 S2 -160.0(2) . .
C47 C48 C49 C50 18.6(5) . .
C48 S1 C32 C31 12.6(4) . .
C48 S1 C32 C33 -170.0(2) . .
C48 C49 C50 C51 -139.4(4) . .
C48 C49 C50 C55 47.0(5) . .
C49 S2 C87 C86 13.6(4) . .
C49 S2 C87 C88 -167.7(2) . .
C49 C50 C51 C52 -174.4(4) . .
C49 C50 C55 C54 173.6(4) . .
C50 C51 C52 C53 1.4(8) . .
C51 C50 C55 C54 -0.2(6) . .
C51 C52 C53 C54 -1.0(9) . .
C52 C53 C54 C55 0.0(8) . .
C53 C54 C55 C50 0.6(7) . .
C55 C50 C51 C52 -0.8(6) . .
C56 C57 C58 C59 -0.4(9) . .
C56 C61 C62 C63 -119.9(4) . .
C56 C61 C62 C84 59.0(6) . .
C57 C56 C61 C60 0.3(6) . .
C57 C56 C61 C62 175.7(4) . .
C57 C58 C59 C60 1.1(9) . .
C58 C59 C60 C61 -1.2(8) . .
C59 C60 C61 C56 0.5(6) . .
C59 C60 C61 C62 -175.1(4) . .
C60 C61 C62 C63 55.5(5) . .
C60 C61 C62 C84 -125.6(4) . .
C61 C56 C57 C58 -0.3(7) . .
C61 C62 C63 C64 0.0(6) . .
C61 C62 C63 C76 179.5(3) . .
C61 C62 C84 C77 -178.7(4) . .
C61 C62 C84 C85 1.8(6) . .
C62 C63 C64 C65 59.5(5) . .
C62 C63 C64 C69 -118.7(4) . .
C62 C63 C76 C75 178.6(3) . .
C62 C63 C76 C77 -0.9(4) . .
C62 C84 C85 C86 5.5(6) . .
C63 C62 C84 C77 0.3(4) . .
C63 C62 C84 C85 -179.2(4) . .
C63 C64 C65 C66 -175.6(4) . .
C63 C64 C69 C68 176.0(4) . .
C63 C76 C77 C78 -178.1(3) . .
C63 C76 C77 C84 1.1(4) . .
C64 C63 C76 C75 -2.0(6) . .
C64 C63 C76 C77 178.4(4) . .
C64 C65 C66 C67 -2.2(8) . .
C65 C64 C69 C68 -2.3(6) . .
C65 C66 C67 C68 1.1(8) . .
C66 C67 C68 C69 -0.7(7) . .
C67 C68 C69 C64 1.3(7) . .
C69 C64 C65 C66 2.7(7) . .
C70 C71 C72 C73 -0.5(10) . .
C70 C75 C76 C63 44.7(5) . .
C70 C75 C76 C77 -135.9(4) . .
C71 C70 C75 C74 -0.7(7) . .
C71 C70 C75 C76 -179.8(4) . .
C71 C72 C73 C74 0.4(8) . .
C72 C73 C74 C75 -0.4(7) . .
C73 C74 C75 C70 0.6(6) . .
C73 C74 C75 C76 179.7(4) . .
C74 C75 C76 C63 -134.4(4) . .
C74 C75 C76 C77 45.1(6) . .
C75 C70 C71 C72 0.7(9) . .
C75 C76 C77 C78 2.4(6) . .
C75 C76 C77 C84 -178.4(3) . .
C76 C63 C64 C65 -119.8(4) . .
C76 C63 C64 C69 62.0(5) . .
C76 C77 C78 C79 51.5(6) . .
C76 C77 C78 C83 -128.7(4) . .
C76 C77 C84 C62 -0.9(4) . .
C76 C77 C84 C85 178.6(3) . .
C77 C78 C79 C80 179.7(4) . .
C77 C78 C83 C82 -177.7(4) . .
C77 C84 C85 C86 -173.9(3) . .
C78 C77 C84 C62 178.3(3) . .
C78 C77 C84 C85 -2.1(5) . .
C78 C79 C80 C81 -1.7(8) . .
C79 C78 C83 C82 2.2(6) . .
C79 C80 C81 C82 1.5(9) . .
C80 C81 C82 C83 0.6(8) . .
C81 C82 C83 C78 -2.5(7) . .
C83 C78 C79 C80 -0.2(6) . .
C84 C62 C63 C64 -179.0(3) . .
C84 C62 C63 C76 0.4(4) . .
C84 C77 C78 C79 -127.6(4) . .
C84 C77 C78 C83 52.3(5) . .
C84 C85 C86 C87 177.1(3) . .
C85 C86 C87 S2 -179.7(3) . .
C85 C86 C87 C88 1.9(6) . .
C86 C87 C88 C89 -85.5(4) . .
C86 C87 C88 C93 101.4(4) . .
C87 S2 C49 C48 -116.3(3) . .
C87 S2 C49 C50 64.9(3) . .
C87 C88 C89 C90 -170.9(3) . .
C87 C88 C89 C94 7.8(5) . .
C87 C88 C93 C92 171.3(3) . .
C87 C88 C93 C96 -7.8(5) . .
C88 C89 C90 C91 0.7(6) . .
C89 C88 C93 C92 -1.8(5) . .
C89 C88 C93 C96 179.1(3) . .
C89 C90 C91 C92 -3.9(6) . .
C89 C90 C91 C95 174.3(4) . .
C90 C91 C92 C93 4.3(6) . .
C91 C92 C93 C88 -1.5(5) . .
C91 C92 C93 C96 177.6(4) . .
C93 C88 C89 C90 2.2(5) . .
C93 C88 C89 C94 -179.2(3) . .
C94 C89 C90 C91 -178.0(4) . .
C95 C91 C92 C93 -173.9(4) . .
C101 C100 C99 C98 168.3(16) . .
C106 C106 C107 C108 -176(5) 2 .
C103 C104 C105 C105 -174(3) . 2_767
C97 C98 C99 C100 180(2) . .
C99 C100 C101 C102 -178.8(13) . .
