#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:19:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178430 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/51/4025133.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_4025133
loop_
_publ_author_name
'Xianshun Zeng'
'Changsheng Wang'
'Andrei S. Batsanov'
'Martin R. Bryce'
'Joanna Gigon'
'Barbara Urasinska-Wojcik'
'Geoffrey J. Ashwell'
_publ_contact_author             'Andrei S.Batsanov'
_publ_contact_author_email       a.s.batsanov@durham.ac.uk
_publ_section_title
;
 Synthesis and Properties of Functionalized Oligo(arylene) Molecular Wires
 with Thiolated Termini: Competing Thiol-Au and Nitro-Au Assembly
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              130
_journal_page_last               136
_journal_paper_doi               10.1021/jo902205p
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C82 H110 O4 S4'
_chemical_formula_sum            'C82 H110 O4 S4'
_chemical_formula_weight         1287.94
_chemical_melting_point          412
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.24(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   52.274(4)
_cell_length_b                   8.3593(6)
_cell_length_c                   39.186(3)
_cell_measurement_reflns_used    4872
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.65
_cell_measurement_theta_min      2.18
_cell_volume                     15085(2)
_computing_cell_refinement       'SAINT version 6.02A (Bruker, 2001)'
_computing_data_collection       'SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT version 6.02A (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL version 6.14 (Bruker, 2003)'
_computing_publication_material  'SHELXTL version 6.14 (Bruker, 2003)'
_computing_structure_refinement  'SHELXTL version 6.14 (Bruker, 2003)'
_computing_structure_solution    'SHELXTL version 6.14 (Bruker, 2003)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 6K CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1378
_diffrn_reflns_av_sigmaI/netI    0.1288
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            63511
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.9949
_exptl_absorpt_correction_T_min  0.9260
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP 6.14 (Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5584
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     819
_refine_ls_number_reflns         13278
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.1788
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1107P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.2201
_reflns_number_gt                5250
_reflns_number_total             13281
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo902205p_si_001_1.cif
_cod_data_source_block           16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4025133
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.65862(2) 0.66353(13) 0.15617(3) 0.0488(3) Uani 1 1 d . . .
S2 S 0.59633(2) 0.65908(13) 0.12661(3) 0.0493(3) Uani 1 1 d . . .
S3 S 0.91966(3) 0.4221(2) 0.25275(5) 0.0856(5) Uani 1 1 d . . .
S4 S 0.32740(3) 0.2960(3) -0.04501(5) 0.1038(7) Uani 1 1 d . A .
O1 O 0.73259(7) 0.2608(4) 0.21606(10) 0.0604(9) Uani 1 1 d D . .
O2 O 0.78775(9) 0.2751(7) 0.12644(13) 0.1194(17) Uani 1 1 d . . .
O3A O 0.50970(15) 0.2849(10) -0.0180(2) 0.064(2) Uiso 0.50 1 d P A 1
O3B O 0.50406(13) 0.2038(8) -0.02129(18) 0.0483(17) Uiso 0.50 1 d P A 2
O4 O 0.46923(7) 0.2858(4) 0.08921(10) 0.0679(10) Uani 1 1 d . A .
C1 C 0.68001(9) 0.3293(5) 0.13969(12) 0.0481(11) Uani 1 1 d . . .
H1 H 0.6879 0.4197 0.1561 0.058 Uiso 1 1 d R . .
C2 C 0.69836(9) 0.2172(5) 0.13551(13) 0.0541(13) Uani 1 1 d . B .
C3 C 0.68634(10) 0.0836(6) 0.11175(14) 0.0617(14) Uani 1 1 d . . .
H3 H 0.6988 0.0079 0.1090 0.074 Uiso 1 1 d R . .
C4 C 0.65665(10) 0.0587(6) 0.09201(14) 0.0629(14) Uani 1 1 d . . .
H4 H 0.6488 -0.0330 0.0761 0.075 Uiso 1 1 d R . .
C5 C 0.58669(9) 0.0645(6) 0.05511(13) 0.0597(14) Uani 1 1 d . . .
H5 H 0.5922 -0.0271 0.0458 0.072 Uiso 1 1 d R . .
C6 C 0.55771(10) 0.0930(6) 0.04376(13) 0.0592(13) Uani 1 1 d . . .
H6 H 0.5434 0.0214 0.0262 0.071 Uiso 1 1 d R . .
C7 C 0.54901(9) 0.2244(5) 0.05749(13) 0.0522(12) Uani 1 1 d . . .
C8 C 0.57010(9) 0.3310(5) 0.08323(13) 0.0489(11) Uani 1 1 d . . .
H8 H 0.5643 0.4207 0.0928 0.059 Uiso 1 1 d R . .
C9 C 0.62567(9) 0.4015(5) 0.11801(13) 0.0460(11) Uani 1 1 d . . .
C10 C 0.65004(9) 0.3065(5) 0.11959(13) 0.0467(11) Uani 1 1 d . . .
C11 C 0.63860(9) 0.1686(5) 0.09639(12) 0.0501(12) Uani 1 1 d . . .
C12 C 0.60722(9) 0.1705(5) 0.07993(13) 0.0500(12) Uani 1 1 d . . .
C13 C 0.59931(9) 0.3068(5) 0.09410(12) 0.0460(11) Uani 1 1 d . . .
C14 C 0.62688(8) 0.5508(5) 0.13227(12) 0.0444(11) Uani 1 1 d . . .
C15 C 0.64279(10) 0.8378(5) 0.16248(13) 0.0483(11) Uani 1 1 d . . .
C16 C 0.61420(9) 0.8355(5) 0.14906(12) 0.0477(11) Uani 1 1 d . . .
C17 C 0.66363(9) 0.9700(5) 0.18425(14) 0.0576(13) Uani 1 1 d . . .
H171 H 0.6537 1.0736 0.1773 0.086 Uiso 1 1 d R . .
H172 H 0.6796 0.9698 0.1779 0.086 Uiso 1 1 d R . .
H173 H 0.6713 0.9518 0.2121 0.086 Uiso 1 1 d R . .
C18 C 0.59550(10) 0.9663(5) 0.15123(15) 0.0632(14) Uani 1 1 d . . .
H181 H 0.6075 1.0602 0.1640 0.095 Uiso 1 1 d R . .
H182 H 0.5860 0.9286 0.1662 0.095 Uiso 1 1 d R . .
H183 H 0.5807 0.9956 0.1250 0.095 Uiso 1 1 d R . .
C19 C 0.73023(10) 0.2442(5) 0.15491(15) 0.0543(13) Uani 1 1 d . . .
C20 C 0.74663(10) 0.2729(5) 0.19441(15) 0.0509(12) Uani 1 1 d . B .
C21 C 0.77645(9) 0.3031(5) 0.21030(15) 0.0519(12) Uani 1 1 d . . .
H21 H 0.7874 0.3222 0.2373 0.062 Uiso 1 1 d R B .
C22 C 0.79032(10) 0.3064(6) 0.18758(16) 0.0601(13) Uani 1 1 d . B .
C23 C 0.77386(12) 0.2718(7) 0.14871(18) 0.0764(17) Uani 1 1 d . B .
C24 C 0.74412(11) 0.2431(6) 0.13236(17) 0.0731(16) Uani 1 1 d . B .
H24 H 0.7332 0.2232 0.1054 0.088 Uiso 1 1 d R . .
C25 C 0.82189(10) 0.3400(6) 0.20439(16) 0.0623(14) Uani 1 1 d . . .
C26 C 0.83263(12) 0.4459(7) 0.18696(16) 0.0776(16) Uani 1 1 d . B .
H26 H 0.8194 0.4999 0.1640 0.093 Uiso 1 1 d R . .
C27 C 0.86204(12) 0.4718(7) 0.20164(18) 0.0801(17) Uani 1 1 d . . .
H27 H 0.8687 0.5451 0.1891 0.096 Uiso 1 1 d R B .
C28 C 0.88170(11) 0.3906(6) 0.23421(17) 0.0667(15) Uani 1 1 d . B .
C29 C 0.87134(10) 0.2900(6) 0.25277(16) 0.0626(14) Uani 1 1 d . . .
H29 H 0.8845 0.2395 0.2763 0.075 Uiso 1 1 d R B .
C30 C 0.84175(10) 0.2655(6) 0.23794(15) 0.0603(13) Uani 1 1 d . B .
H30 H 0.8351 0.1952 0.2511 0.072 Uiso 1 1 d R . .
C31 C 0.93002(12) 0.2657(8) 0.22811(18) 0.0837(18) Uani 1 1 d . . .
C32 C 0.91499(16) 0.2938(10) 0.1846(2) 0.134(3) Uani 1 1 d . . .
H321 H 0.9182 0.4053 0.1797 0.200 Uiso 1 1 d R . .
H322 H 0.8941 0.2743 0.1737 0.200 Uiso 1 1 d R . .
H323 H 0.9229 0.2222 0.1721 0.200 Uiso 1 1 d R . .
C33 C 0.96258(12) 0.2893(9) 0.2443(2) 0.124(3) Uani 1 1 d . . .
H331 H 0.9670 0.4001 0.2406 0.186 Uiso 1 1 d R . .
H332 H 0.9695 0.2168 0.2308 0.186 Uiso 1 1 d R . .
H333 H 0.9723 0.2638 0.2720 0.186 Uiso 1 1 d R . .
C34 C 0.92302(14) 0.1018(8) 0.2373(2) 0.105(2) Uani 1 1 d . . .
H341 H 0.9325 0.0873 0.2654 0.158 Uiso 1 1 d R . .
H342 H 0.9299 0.0191 0.2258 0.158 Uiso 1 1 d R . .
H343 H 0.9019 0.0923 0.2267 0.158 Uiso 1 1 d R . .
C35A C 0.74588(15) 0.3026(9) 0.25458(19) 0.050(2) Uani 0.67 1 d PD B 1
H351 H 0.7520 0.4162 0.2578 0.060 Uiso 0.67 1 d PR B 1
H352 H 0.7632 0.2353 0.2695 0.060 Uiso 0.67 1 d PR B 1
C36A C 0.7232(2) 0.2752(11) 0.2688(2) 0.055(2) Uani 0.67 1 d P B 1
H36A H 0.7201 0.1568 0.2666 0.071 Uiso 0.67 1 d PR B 1
C37A C 0.69500(16) 0.3561(9) 0.2436(2) 0.060(2) Uani 0.67 1 d PD B 1
H371 H 0.6980 0.4734 0.2454 0.078 Uiso 0.67 1 d PR B 1
H372 H 0.6885 0.3247 0.2164 0.078 Uiso 0.67 1 d PR B 1
C38A C 0.67022(19) 0.3136(10) 0.2536(3) 0.067(3) Uani 0.67 1 d PD B 1
H381 H 0.6732 0.3710 0.2773 0.087 Uiso 0.67 1 d PR B 1
H382 H 0.6704 0.1971 0.2582 0.087 Uiso 0.67 1 d PR B 1
C39A C 0.64022(16) 0.3620(9) 0.2192(2) 0.066(2) Uani 0.67 1 d PD B 1
H391 H 0.6392 0.4775 0.2130 0.085 Uiso 0.67 1 d PR B 1
H392 H 0.6369 0.3030 0.1955 0.085 Uiso 0.67 1 d PR B 1
C40A C 0.6151(2) 0.3216(13) 0.2287(3) 0.095(4) Uiso 0.67 1 d PD B 1
H401 H 0.5959 0.3503 0.2076 0.142 Uiso 0.67 1 d PR B 1
H402 H 0.6187 0.3818 0.2521 0.142 Uiso 0.67 1 d PR B 1
H403 H 0.6156 0.2067 0.2340 0.142 Uiso 0.67 1 d PR B 1
C41A C 0.73692(16) 0.3206(9) 0.3118(2) 0.065(2) Uani 0.67 1 d P B 1
H411 H 0.7204 0.3150 0.3175 0.084 Uiso 0.67 1 d PR B 1
H412 H 0.7443 0.4318 0.3170 0.084 Uiso 0.67 1 d PR B 1
C35B C 0.7371(4) 0.381(2) 0.2443(5) 0.067(5) Uiso 0.33 1 d PD B 2
H353 H 0.7239 0.4708 0.2305 0.081 Uiso 0.33 1 d PR B 2
H354 H 0.7571 0.4218 0.2538 0.081 Uiso 0.33 1 d PR B 2
C36B C 0.7335(4) 0.344(2) 0.2801(6) 0.051(5) Uiso 0.33 1 d PD B 2
H36B H 0.7327 0.4589 0.2865 0.067 Uiso 0.33 1 d PR B 2
C37B C 0.7055(4) 0.249(2) 0.2685(5) 0.066(5) Uiso 0.33 1 d PD B 2
H373 H 0.7094 0.1762 0.2904 0.085 Uiso 0.33 1 d PR B 2
H374 H 0.7042 0.1797 0.2471 0.085 Uiso 0.33 1 d PR B 2
C38B C 0.6778(4) 0.336(3) 0.2446(6) 0.062(7) Uiso 0.33 1 d PD B 2
H383 H 0.6800 0.4435 0.2565 0.081 Uiso 0.33 1 d PR B 2
H384 H 0.6742 0.3556 0.2178 0.081 Uiso 0.33 1 d PR B 2
C39B C 0.6514(3) 0.263(2) 0.2443(5) 0.065(5) Uiso 0.33 1 d PD B 2
H393 H 0.6552 0.1989 0.2675 0.084 Uiso 0.33 1 d PR B 2
H394 H 0.6503 0.1841 0.2249 0.084 Uiso 0.33 1 d PR B 2
C40B C 0.6218(5) 0.338(3) 0.2172(6) 0.093(7) Uiso 0.33 1 d PD B 2
H404 H 0.6075 0.2700 0.2198 0.139 Uiso 0.33 1 d PR B 2
H405 H 0.6173 0.3425 0.1900 0.139 Uiso 0.33 1 d PR B 2
H406 H 0.6209 0.4464 0.2263 0.139 Uiso 0.33 1 d PR B 2
C41B C 0.7604(4) 0.257(2) 0.3056(4) 0.094(6) Uiso 0.33 1 d PD B 2
H413 H 0.7691 0.1679 0.2980 0.122 Uiso 0.33 1 d PR B 2
H414 H 0.7732 0.3515 0.3108 0.122 Uiso 0.33 1 d PR B 2
C42 C 0.76164(11) 0.2148(6) 0.34099(17) 0.0773(16) Uani 1 1 d D . .
H421 H 0.7683 0.2529 0.3669 0.116 Uiso 0.67 1 d PR B 1
H422 H 0.7545 0.1075 0.3388 0.116 Uiso 0.67 1 d PR B 1
H423 H 0.7775 0.2159 0.3350 0.116 Uiso 0.67 1 d PR B 1
H424 H 0.7814 0.1975 0.3602 0.116 Uiso 0.33 1 d PR B 2
H425 H 0.7534 0.2990 0.3494 0.116 Uiso 0.33 1 d PR B 2
H426 H 0.7507 0.1182 0.3375 0.116 Uiso 0.33 1 d PR B 2
C43A C 0.7780(3) 0.1400(16) 0.0980(4) 0.126(4) Uiso 0.67 1 d P C 1
H431 H 0.7605 0.1699 0.0736 0.164 Uiso 0.67 1 d PR C 1
H432 H 0.7734 0.0441 0.1089 0.164 Uiso 0.67 1 d PR C 1
C44A C 0.8013(3) 0.1133(15) 0.0886(4) 0.126(4) Uiso 0.67 1 d PD C 1
H44A H 0.7931 0.0492 0.0641 0.151 Uiso 0.67 1 d PR C 1
C45A C 0.8158(3) 0.270(2) 0.0799(4) 0.158(5) Uiso 0.67 1 d P C 1
H451 H 0.8191 0.3519 0.0999 0.206 Uiso 0.67 1 d PR C 1
H452 H 0.8346 0.2520 0.0802 0.206 Uiso 0.67 1 d PR C 1
C46A C 0.7920(3) 0.3345(19) 0.0390(4) 0.159(5) Uiso 0.67 1 d P C 1
H461 H 0.7866 0.2515 0.0187 0.207 Uiso 0.67 1 d PR C 1
H462 H 0.7741 0.3712 0.0393 0.207 Uiso 0.67 1 d PR C 1
C47A C 0.8061(4) 0.462(2) 0.0305(5) 0.176(6) Uiso 0.67 1 d P C 1
H471 H 0.8235 0.4288 0.0286 0.229 Uiso 0.67 1 d PR C 1
H472 H 0.8112 0.5494 0.0498 0.229 Uiso 0.67 1 d PR C 1
C48A C 0.7811(3) 0.512(2) -0.0088(5) 0.202(7) Uiso 0.67 1 d P C 1
H481 H 0.7867 0.6044 -0.0193 0.303 Uiso 0.67 1 d PR C 1
H482 H 0.7641 0.5404 -0.0057 0.303 Uiso 0.67 1 d PR C 1
H483 H 0.7764 0.4217 -0.0267 0.303 Uiso 0.67 1 d PR C 1
C49A C 0.8278(4) 0.025(3) 0.1269(6) 0.230(9) Uiso 0.67 1 d PD C 1
H491 H 0.8322 0.0665 0.1528 0.276 Uiso 0.67 1 d PR C 1
H492 H 0.8463 0.0082 0.1263 0.276 Uiso 0.67 1 d PR C 1
C50A C 0.8121(6) -0.157(3) 0.1250(9) 0.373(17) Uiso 0.67 1 d PD C 1
H501 H 0.8233 -0.2367 0.1447 0.560 Uiso 0.67 1 d PR C 1
H502 H 0.8082 -0.1965 0.0994 0.560 Uiso 0.67 1 d PR C 1
H503 H 0.7937 -0.1373 0.1252 0.560 Uiso 0.67 1 d PR C 1
C43B C 0.7768(3) 0.242(2) 0.0871(5) 0.063(4) Uiso 0.33 1 d PD C 2
H433 H 0.7642 0.3312 0.0717 0.082 Uiso 0.33 1 d PR C 2
H434 H 0.7644 0.1456 0.0816 0.082 Uiso 0.33 1 d PR C 2
C44B C 0.8019(5) 0.222(3) 0.0764(7) 0.130(7) Uiso 0.33 1 d PD C 2
H44B H 0.7947 0.1569 0.0522 0.157 Uiso 0.33 1 d PR C 2
C45B C 0.8252(5) 0.115(2) 0.1101(7) 0.108(7) Uiso 0.33 1 d PD C 2
H453 H 0.8333 0.1904 0.1323 0.129 Uiso 0.33 1 d PR C 2
H454 H 0.8414 0.0891 0.1047 0.129 Uiso 0.33 1 d PR C 2
C46B C 0.8132(6) -0.041(3) 0.1194(7) 0.130(7) Uiso 0.33 1 d PD C 2
H463 H 0.8297 -0.1166 0.1304 0.157 Uiso 0.33 1 d PR C 2
H464 H 0.8047 -0.0248 0.1369 0.157 Uiso 0.33 1 d PR C 2
C47B C 0.7931(6) -0.140(3) 0.0833(7) 0.156(10) Uiso 0.33 1 d PD C 2
H473 H 0.7770 -0.0620 0.0722 0.187 Uiso 0.33 1 d PR C 2
H474 H 0.8018 -0.1575 0.0660 0.187 Uiso 0.33 1 d PR C 2
C48B C 0.7881(5) -0.280(3) 0.1032(7) 0.121(7) Uiso 0.33 1 d PD C 2
H484 H 0.7736 -0.3419 0.0814 0.181 Uiso 0.33 1 d PR C 2
H485 H 0.7805 -0.2531 0.1210 0.181 Uiso 0.33 1 d PR C 2
H486 H 0.8058 -0.3441 0.1169 0.181 Uiso 0.33 1 d PR C 2
C49B C 0.8125(5) 0.388(3) 0.0676(8) 0.133(9) Uiso 0.33 1 d PD C 2
H493 H 0.8182 0.4564 0.0907 0.173 Uiso 0.33 1 d PR C 2
H494 H 0.8300 0.3667 0.0646 0.173 Uiso 0.33 1 d PR C 2
C50B C 0.7896(7) 0.488(4) 0.0326(9) 0.190(15) Uiso 0.33 1 d PD C 2
H504 H 0.7999 0.5855 0.0323 0.285 Uiso 0.33 1 d PR C 2
H505 H 0.7746 0.5154 0.0398 0.285 Uiso 0.33 1 d PR C 2
H506 H 0.7806 0.4390 0.0068 0.285 Uiso 0.33 1 d PR C 2
C51 C 0.51797(10) 0.2496(5) 0.04581(14) 0.0519(12) Uani 1 1 d . A .
C52 C 0.49713(10) 0.2582(6) 0.00654(14) 0.0638(14) Uani 1 1 d . . .
C53 C 0.46819(10) 0.2825(6) -0.00340(14) 0.0609(14) Uani 1 1 d . A .
H53 H 0.4546 0.2976 -0.0299 0.073 Uiso 1 1 d R . .
C54 C 0.45844(9) 0.2874(5) 0.02371(14) 0.0514(12) Uani 1 1 d . . .
C55 C 0.47924(10) 0.2769(5) 0.06266(14) 0.0499(12) Uani 1 1 d . A .
C56 C 0.50856(9) 0.2597(5) 0.07330(14) 0.0483(12) Uani 1 1 d . . .
H56 H 0.5224 0.2550 0.1000 0.058 Uiso 1 1 d R A .
C57 C 0.42668(10) 0.2996(6) 0.01004(13) 0.0540(13) Uani 1 1 d . A .
C58 C 0.40937(11) 0.3984(7) -0.02089(15) 0.0719(16) Uani 1 1 d . . .
H58 H 0.4187 0.4668 -0.0311 0.086 Uiso 1 1 d R A .
C59 C 0.37971(12) 0.3987(8) -0.03687(15) 0.0843(19) Uani 1 1 d . A .
H59 H 0.3686 0.4653 -0.0586 0.101 Uiso 1 1 d R . .
C60 C 0.36594(11) 0.3029(8) -0.02209(16) 0.0697(16) Uani 1 1 d . . .
C61 C 0.38264(11) 0.2037(6) 0.00864(16) 0.0665(14) Uani 1 1 d . A .
H61 H 0.3731 0.1360 0.0185 0.080 Uiso 1 1 d R . .
C62 C 0.41245(10) 0.2028(6) 0.02481(14) 0.0588(13) Uani 1 1 d . . .
H62 H 0.4235 0.1354 0.0464 0.071 Uiso 1 1 d R A .
C63 C 0.31827(13) 0.4648(10) -0.02305(19) 0.099(2) Uani 1 1 d . . .
C64 C 0.32798(15) 0.6233(10) -0.0324(2) 0.120(3) Uani 1 1 d . A .
H641 H 0.3190 0.6365 -0.0606 0.180 Uiso 1 1 d R . .
H642 H 0.3491 0.6223 -0.0215 0.180 Uiso 1 1 d R . .
H643 H 0.3222 0.7122 -0.0212 0.180 Uiso 1 1 d R . .
C65 C 0.28468(13) 0.4562(11) -0.0421(2) 0.144(3) Uani 1 1 d . A .
H651 H 0.2764 0.4747 -0.0700 0.216 Uiso 1 1 d R . .
H652 H 0.2776 0.5385 -0.0308 0.216 Uiso 1 1 d R . .
H653 H 0.2788 0.3504 -0.0376 0.216 Uiso 1 1 d R . .
C66 C 0.33142(14) 0.4392(8) 0.02029(18) 0.103(2) Uani 1 1 d . A .
H661 H 0.3246 0.3380 0.0257 0.155 Uiso 1 1 d R . .
H662 H 0.3257 0.5278 0.0316 0.155 Uiso 1 1 d R . .
H663 H 0.3526 0.4366 0.0317 0.155 Uiso 1 1 d R . .
C67A C 0.48997(16) 0.2614(9) -0.0584(2) 0.060(2) Uiso 0.67 1 d PD A 1
H671 H 0.4879 0.3793 -0.0592 0.078 Uiso 0.67 1 d PR A 1
H672 H 0.4701 0.2161 -0.0703 0.078 Uiso 0.67 1 d PR A 1
C68A C 0.5056(2) 0.2102(13) -0.0796(3) 0.089(3) Uiso 0.67 1 d PD A 1
H68A H 0.5023 0.0954 -0.0756 0.116 Uiso 0.67 1 d PR A 1
C69A C 0.5342(2) 0.2793(13) -0.0659(3) 0.096(3) Uiso 0.67 1 d PD A 1
H691 H 0.5449 0.2752 -0.0372 0.125 Uiso 0.67 1 d PR A 1
H692 H 0.5296 0.3931 -0.0733 0.125 Uiso 0.67 1 d PR A 1
C70A C 0.55405(18) 0.2316(11) -0.0811(3) 0.092(3) Uiso 0.67 1 d PD A 1
H701 H 0.5547 0.1133 -0.0804 0.119 Uiso 0.67 1 d PR A 1
H702 H 0.5462 0.2652 -0.1085 0.119 Uiso 0.67 1 d PR A 1
C71A C 0.5825(2) 0.3044(13) -0.0608(3) 0.100(3) Uiso 0.67 1 d PD A 1
H711 H 0.5903 0.2884 -0.0326 0.130 Uiso 0.67 1 d PR A 1
H712 H 0.5802 0.4210 -0.0658 0.130 Uiso 0.67 1 d PR A 1
C72A C 0.6038(3) 0.2390(19) -0.0738(4) 0.134(5) Uiso 0.67 1 d PD A 1
H721 H 0.6220 0.2983 -0.0593 0.201 Uiso 0.67 1 d PR A 1
H722 H 0.5966 0.2545 -0.1016 0.201 Uiso 0.67 1 d PR A 1
H723 H 0.6073 0.1248 -0.0676 0.201 Uiso 0.67 1 d PR A 1
C73A C 0.4864(2) 0.1934(13) -0.1224(3) 0.096(3) Uiso 0.67 1 d PD A 1
H731 H 0.4983 0.1515 -0.1340 0.125 Uiso 0.67 1 d PR A 1
H732 H 0.4713 0.1129 -0.1269 0.125 Uiso 0.67 1 d PR A 1
C74A C 0.4725(3) 0.3384(14) -0.1421(4) 0.147(5) Uiso 0.67 1 d PD A 1
H741 H 0.4597 0.3036 -0.1688 0.221 Uiso 0.67 1 d PR A 1
H742 H 0.4877 0.4080 -0.1417 0.221 Uiso 0.67 1 d PR A 1
H743 H 0.4611 0.3975 -0.1323 0.221 Uiso 0.67 1 d PR A 1
C67B C 0.5101(3) 0.3396(18) -0.0375(4) 0.054(4) Uiso 0.33 1 d PD A 2
H673 H 0.5267 0.4091 -0.0211 0.070 Uiso 0.33 1 d PR A 2
H674 H 0.4923 0.4059 -0.0477 0.070 Uiso 0.33 1 d PR A 2
C68B C 0.5137(3) 0.2896(17) -0.0738(3) 0.044(3) Uiso 0.33 1 d PD A 2
H68B H 0.5100 0.3986 -0.0856 0.057 Uiso 0.33 1 d PR A 2
C69B C 0.5400(2) 0.1682(17) -0.0588(4) 0.046(3) Uiso 0.33 1 d PD A 2
H693 H 0.5397 0.1078 -0.0807 0.060 Uiso 0.33 1 d PR A 2
H694 H 0.5389 0.0884 -0.0409 0.060 Uiso 0.33 1 d PR A 2
C70B C 0.5686(3) 0.255(2) -0.0346(5) 0.098(6) Uiso 0.33 1 d PD A 2
H703 H 0.5773 0.2110 -0.0080 0.117 Uiso 0.33 1 d PR A 2
H704 H 0.5643 0.3690 -0.0331 0.117 Uiso 0.33 1 d PR A 2
C71B C 0.5958(5) 0.242(4) -0.0395(8) 0.178(13) Uiso 0.33 1 d PD A 2
H713 H 0.6067 0.1457 -0.0253 0.213 Uiso 0.33 1 d PR A 2
H714 H 0.6083 0.3343 -0.0257 0.213 Uiso 0.33 1 d PR A 2
C72B C 0.5903(9) 0.236(6) -0.0814(10) 0.24(2) Uiso 0.33 1 d PD A 2
H724 H 0.6103 0.2236 -0.0768 0.358 Uiso 0.33 1 d PR A 2
H725 H 0.5821 0.3352 -0.0957 0.358 Uiso 0.33 1 d PR A 2
H726 H 0.5786 0.1448 -0.0965 0.358 Uiso 0.33 1 d PR A 2
C73B C 0.4858(4) 0.211(3) -0.1063(5) 0.102(8) Uiso 0.33 1 d PD A 2
H733 H 0.4842 0.0992 -0.0990 0.133 Uiso 0.33 1 d PR A 2
H734 H 0.4684 0.2708 -0.1099 0.133 Uiso 0.33 1 d PR A 2
C74B C 0.4885(4) 0.212(2) -0.1437(5) 0.087(6) Uiso 0.33 1 d PD A 2
H744 H 0.4722 0.1599 -0.1656 0.130 Uiso 0.33 1 d PR A 2
H745 H 0.5068 0.1631 -0.1395 0.130 Uiso 0.33 1 d PR A 2
H746 H 0.4887 0.3263 -0.1494 0.130 Uiso 0.33 1 d PR A 2
C75 C 0.48896(13) 0.2584(9) 0.12878(15) 0.097(2) Uani 1 1 d D . .
H751 H 0.5047 0.3386 0.1379 0.126 Uiso 1 1 d R D .
H752 H 0.4977 0.1507 0.1319 0.126 Uiso 1 1 d R . .
C76A C 0.4731(2) 0.3177(18) 0.1528(3) 0.077(4) Uiso 0.50 1 d PD D 1
H76A H 0.4660 0.4278 0.1428 0.093 Uiso 0.50 1 d PR D 1
C77A C 0.4451(3) 0.2224(16) 0.1390(4) 0.103(4) Uiso 0.50 1 d PD D 1
H771 H 0.4520 0.1131 0.1487 0.133 Uiso 0.50 1 d PR D 1
H772 H 0.4361 0.2169 0.1104 0.133 Uiso 0.50 1 d PR D 1
C78A C 0.4265(4) 0.266(3) 0.1565(6) 0.147(8) Uiso 0.50 1 d PD D 1
H781 H 0.4332 0.2077 0.1812 0.191 Uiso 0.50 1 d PR D 1
H782 H 0.4303 0.3800 0.1640 0.191 Uiso 0.50 1 d PR D 1
C79A C 0.3973(5) 0.274(4) 0.1238(8) 0.273(18) Uiso 0.50 1 d PD D 1
H791 H 0.3906 0.3118 0.0969 0.355 Uiso 0.50 1 d PR D 1
H792 H 0.3906 0.1616 0.1214 0.355 Uiso 0.50 1 d PR D 1
C80A C 0.3788(6) 0.303(4) 0.1418(8) 0.276(14) Uiso 0.50 1 d PD D 1
H801 H 0.3582 0.2780 0.1252 0.413 Uiso 0.50 1 d PR D 1
H802 H 0.3819 0.4181 0.1408 0.413 Uiso 0.50 1 d PR D 1
H803 H 0.3844 0.2720 0.1686 0.413 Uiso 0.50 1 d PR D 1
C81A C 0.4938(3) 0.352(2) 0.1934(4) 0.146(6) Uiso 0.50 1 d PD D 1
H811 H 0.5014 0.4620 0.1949 0.190 Uiso 0.50 1 d PR D 1
H812 H 0.4838 0.3525 0.2094 0.190 Uiso 0.50 1 d PR D 1
C76B C 0.4736(2) 0.2274(15) 0.1529(3) 0.069(3) Uiso 0.50 1 d PD D 2
H76B H 0.4613 0.1308 0.1411 0.083 Uiso 0.50 1 d PR D 2
C77B C 0.4540(3) 0.3642(17) 0.1473(5) 0.126(5) Uiso 0.50 1 d PD D 2
H773 H 0.4653 0.4567 0.1629 0.164 Uiso 0.50 1 d PR D 2
H774 H 0.4451 0.3975 0.1198 0.164 Uiso 0.50 1 d PR D 2
C78B C 0.4287(4) 0.345(2) 0.1540(6) 0.127(7) Uiso 0.50 1 d PD D 2
H783 H 0.4165 0.4280 0.1372 0.153 Uiso 0.50 1 d PR D 2
H784 H 0.4347 0.3824 0.1798 0.153 Uiso 0.50 1 d PR D 2
C79B C 0.4094(6) 0.235(5) 0.1234(11) 0.168(17) Uiso 0.25 1 d PD D 2
H793 H 0.4199 0.1394 0.1243 0.202 Uiso 0.25 1 d PR D 2
H794 H 0.4063 0.2904 0.1004 0.202 Uiso 0.25 1 d PR D 2
C79C C 0.4055(6) 0.236(4) 0.1497(8) 0.140(13) Uiso 0.25 1 d PD D 2
H79A H 0.3930 0.3247 0.1471 0.169 Uiso 0.25 1 d PR D 2
H79B H 0.4135 0.2080 0.1766 0.169 Uiso 0.25 1 d PR D 2
C80B C 0.3800(3) 0.185(2) 0.1150(5) 0.129(5) Uiso 0.50 1 d PD D 2
H804 H 0.3719 0.1225 0.0916 0.193 Uiso 0.25 1 d PR D 2
H805 H 0.3814 0.1201 0.1360 0.193 Uiso 0.25 1 d PR D 2
H806 H 0.3675 0.2748 0.1116 0.193 Uiso 0.25 1 d PR D 2
H807 H 0.3676 0.1230 0.1218 0.193 Uiso 0.25 1 d PR D 2
H808 H 0.3693 0.2745 0.0994 0.193 Uiso 0.25 1 d PR D 2
H809 H 0.3866 0.1195 0.1006 0.193 Uiso 0.25 1 d PR D 2
C81B C 0.4925(2) 0.1786(13) 0.1925(3) 0.074(3) Uiso 0.50 1 d PD D 2
H813 H 0.4816 0.1887 0.2072 0.096 Uiso 0.50 1 d PR D 2
H814 H 0.4968 0.0635 0.1922 0.096 Uiso 0.50 1 d PR D 2
C82 C 0.51883(19) 0.2615(13) 0.2144(2) 0.183(5) Uani 1 1 d D . .
H821 H 0.5305 0.2599 0.2014 0.274 Uiso 1 1 d R D .
H822 H 0.5297 0.3083 0.2396 0.274 Uiso 0.50 1 d PR E 1
H823 H 0.5135 0.1541 0.2169 0.274 Uiso 0.50 1 d PR F 1
H824 H 0.5289 0.2152 0.2398 0.274 Uiso 0.50 1 d PR G 2
H825 H 0.5152 0.3726 0.2165 0.274 Uiso 0.50 1 d PR H 2
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 -1.00 0.0150
-1.00 0.00 1.00 0.0150
0.00 0.00 1.00 0.0700
0.00 0.00 -1.00 0.0700
-1.00 -1.00 -2.00 0.1900
1.00 1.00 2.00 0.1900
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
C14 S1 C15 97.6(2) . . ?
C16 S2 C14 97.7(2) . . ?
C28 S3 C31 103.1(3) . . ?
C60 S4 C63 102.9(3) . . ?
C20 O1 C35A 121.6(4) . . ?
C20 O1 C35B 119.3(8) . . ?
C23 O2 C43B 129.2(7) . . ?
C23 O2 C43A 111.1(6) . . ?
C52 O3A C67A 113.9(6) . . ?
C52 O3B C67B 107.0(8) . . ?
C55 O4 C75 118.7(4) . . ?
C10 C1 C2 119.3(4) . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 C19 120.3(4) . . ?
C1 C2 C19 120.1(4) . . ?
C4 C3 C2 121.6(4) . . ?
C3 C4 C11 118.8(4) . . ?
C12 C5 C6 119.1(4) . . ?
C5 C6 C7 121.4(4) . . ?
C6 C7 C8 119.3(4) . . ?
C6 C7 C51 120.3(4) . . ?
C8 C7 C51 120.4(4) . . ?
C13 C8 C7 120.2(4) . . ?
C14 C9 C13 127.0(4) . . ?
C14 C9 C10 127.3(4) . . ?
C13 C9 C10 105.4(4) . . ?
C1 C10 C11 119.7(4) . . ?
C1 C10 C9 131.8(4) . . ?
C11 C10 C9 108.5(4) . . ?
C4 C11 C10 121.0(4) . . ?
C4 C11 C12 130.2(4) . . ?
C10 C11 C12 108.8(4) . . ?
C5 C12 C13 121.4(4) . . ?
C5 C12 C11 130.3(4) . . ?
C13 C12 C11 108.3(4) . . ?
C8 C13 C12 118.6(4) . . ?
C8 C13 C9 132.5(4) . . ?
C12 C13 C9 108.8(4) . . ?
C9 C14 S1 124.4(3) . . ?
C9 C14 S2 124.0(3) . . ?
S1 C14 S2 111.5(2) . . ?
C16 C15 C17 127.8(4) . . ?
C16 C15 S1 116.8(3) . . ?
C17 C15 S1 115.4(3) . . ?
C15 C16 C18 127.5(4) . . ?
C15 C16 S2 116.5(3) . . ?
C18 C16 S2 116.0(3) . . ?
C24 C19 C20 118.6(4) . . ?
C24 C19 C2 118.2(5) . . ?
C20 C19 C2 123.2(5) . . ?
O1 C20 C19 116.8(4) . . ?
O1 C20 C21 123.4(5) . . ?
C19 C20 C21 119.8(5) . . ?
C22 C21 C20 121.8(5) . . ?
C23 C22 C21 117.5(5) . . ?
C23 C22 C25 120.7(5) . . ?
C21 C22 C25 121.8(5) . . ?
O2 C23 C22 117.1(5) . . ?
O2 C23 C24 121.4(6) . . ?
C22 C23 C24 121.4(5) . . ?
C19 C24 C23 120.9(5) . . ?
C30 C25 C26 117.4(5) . . ?
C30 C25 C22 121.0(5) . . ?
C26 C25 C22 121.7(5) . . ?
C27 C26 C25 121.6(5) . . ?
C28 C27 C26 120.3(5) . . ?
C27 C28 C29 118.7(5) . . ?
C27 C28 S3 120.2(4) . . ?
C29 C28 S3 121.0(4) . . ?
C28 C29 C30 120.5(5) . . ?
C25 C30 C29 121.4(5) . . ?
C34 C31 C32 110.7(6) . . ?
C34 C31 C33 111.6(5) . . ?
C32 C31 C33 109.2(6) . . ?
C34 C31 S3 110.8(4) . . ?
C32 C31 S3 110.6(5) . . ?
C33 C31 S3 103.7(4) . . ?
O1 C35A C36A 106.4(6) . . ?
C37A C36A C41A 114.7(6) . . ?
C37A C36A C35A 112.4(6) . . ?
C41A C36A C35A 108.5(8) . . ?
C36A C37A C38A 114.1(7) . . ?
C37A C38A C39A 109.8(8) . . ?
C38A C39A C40A 110.6(8) . . ?
C36A C41A C42 117.9(6) . . ?
O1 C35B C36B 121.2(14) . . ?
C41B C36B C37B 114.7(15) . . ?
C41B C36B C35B 103.3(15) . . ?
C37B C36B C35B 110.3(15) . . ?
C38B C37B C36B 115.9(17) . . ?
C37B C38B C39B 114.7(19) . . ?
C38B C39B C40B 117(2) . . ?
C42 C41B C36B 112.2(16) . . ?
C44A C43A O2 105.9(9) . . ?
C43A C44A C49A 106.3(12) . . ?
C43A C44A C45A 117.4(11) . . ?
C49A C44A C45A 106.0(13) . . ?
C46A C45A C44A 105.3(12) . . ?
C47A C46A C45A 104.3(13) . . ?
C46A C47A C48A 98.8(14) . . ?
C50A C49A C44A 100.2(16) . . ?
O2 C43B C44B 111.1(14) . . ?
C43B C44B C45B 104.3(17) . . ?
C43B C44B C49B 112.9(18) . . ?
C45B C44B C49B 117(2) . . ?
C46B C45B C44B 115(2) . . ?
C47B C46B C45B 114.1(19) . . ?
C48B C47B C46B 98.9(18) . . ?
C50B C49B C44B 117(2) . . ?
C56 C51 C52 118.2(4) . . ?
C56 C51 C7 120.7(4) . . ?
C52 C51 C7 121.0(5) . . ?
O3B C52 C53 119.1(5) . . ?
O3B C52 C51 119.5(5) . . ?
C53 C52 C51 119.5(5) . . ?
C53 C52 O3A 125.5(5) . . ?
C51 C52 O3A 112.6(5) . . ?
C54 C53 C52 122.7(5) . . ?
C53 C54 C55 117.4(4) . . ?
C53 C54 C57 118.8(4) . . ?
C55 C54 C57 123.9(5) . . ?
O4 C55 C56 122.7(4) . . ?
O4 C55 C54 116.6(4) . . ?
C56 C55 C54 120.7(5) . . ?
C51 C56 C55 121.3(4) . . ?
C58 C57 C62 116.8(4) . . ?
C58 C57 C54 120.7(5) . . ?
C62 C57 C54 122.2(4) . . ?
C59 C58 C57 121.9(5) . . ?
C58 C59 C60 120.8(5) . . ?
C59 C60 C61 118.4(5) . . ?
C59 C60 S4 120.0(5) . . ?
C61 C60 S4 121.3(5) . . ?
C62 C61 C60 121.1(5) . . ?
C61 C62 C57 121.0(5) . . ?
C66 C63 C64 111.4(6) . . ?
C66 C63 C65 110.1(6) . . ?
C64 C63 C65 110.8(6) . . ?
C66 C63 S4 109.7(5) . . ?
C64 C63 S4 111.5(5) . . ?
C65 C63 S4 103.0(5) . . ?
O3A C67A C68A 111.1(7) . . ?
C69A C68A C67A 115.0(9) . . ?
C69A C68A C73A 118.7(9) . . ?
C67A C68A C73A 113.7(9) . . ?
C68A C69A C70A 122.8(8) . . ?
C71A C70A C69A 113.7(8) . . ?
C70A C71A C72A 112.9(10) . . ?
C74A C73A C68A 115.0(10) . . ?
O3B C67B C68B 110.0(11) . . ?
C73B C68B C67B 112.8(13) . . ?
C73B C68B C69B 110.1(13) . . ?
C67B C68B C69B 106.8(10) . . ?
C70B C69B C68B 110.7(13) . . ?
C69B C70B C71B 126.1(17) . . ?
C70B C71B C72B 115(2) . . ?
C74B C73B C68B 107.7(14) . . ?
O4 C75 C76B 112.5(6) . . ?
O4 C75 C76A 106.4(6) . . ?
C81A C76A C77A 125.5(12) . . ?
C81A C76A C75 112.1(10) . . ?
C77A C76A C75 107.9(9) . . ?
C78A C77A C76A 116.1(14) . . ?
C79A C78A C77A 104.4(18) . . ?
C78A C79A C80A 104(2) . . ?
C82 C81A C76A 122.5(14) . . ?
C81B C76B C77B 116.8(11) . . ?
C81B C76B C75 114.7(8) . . ?
C77B C76B C75 107.9(10) . . ?
C78B C77B C76B 120.4(14) . . ?
C79C C78B C77B 145(2) . . ?
C79B C78B C77B 104.7(15) . . ?
C78B C79B C80B 127(2) . . ?
C80B C79C C78B 129(2) . . ?
C79C C80B C79B 46.0(18) . . ?
C82 C81B C76B 119.2(10) . . ?
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
S1 C14 1.746(4) . ?
S1 C15 1.750(4) . ?
S2 C16 1.745(4) . ?
S2 C14 1.756(4) . ?
S3 C28 1.780(5) . ?
S3 C31 1.852(6) . ?
S4 C60 1.777(5) . ?
S4 C63 1.830(7) . ?
O1 C20 1.363(5) . ?
O1 C35A 1.375(7) . ?
O1 C35B 1.428(13) . ?
O2 C23 1.375(6) . ?
O2 C43B 1.394(16) . ?
O2 C43A 1.498(12) . ?
O3A C52 1.417(9) . ?
O3A C67A 1.436(10) . ?
O3B C52 1.379(8) . ?
O3B C67B 1.408(17) . ?
O4 C55 1.370(5) . ?
O4 C75 1.417(6) . ?
C1 C10 1.394(6) . ?
C1 C2 1.405(6) . ?
C2 C3 1.399(6) . ?
C2 C19 1.485(6) . ?
C3 C4 1.383(6) . ?
C4 C11 1.384(6) . ?
C5 C12 1.377(6) . ?
C5 C6 1.383(6) . ?
C6 C7 1.391(6) . ?
C7 C8 1.405(6) . ?
C7 C51 1.478(6) . ?
C8 C13 1.392(6) . ?
C9 C14 1.356(6) . ?
C9 C13 1.477(6) . ?
C9 C10 1.478(6) . ?
C10 C11 1.414(6) . ?
C11 C12 1.451(6) . ?
C12 C13 1.412(6) . ?
C15 C16 1.329(6) . ?
C15 C17 1.502(6) . ?
C16 C18 1.496(6) . ?
C19 C24 1.384(7) . ?
C19 C20 1.390(6) . ?
C20 C21 1.401(6) . ?
C21 C22 1.390(7) . ?
C22 C23 1.380(7) . ?
C22 C25 1.486(6) . ?
C23 C24 1.394(7) . ?
C25 C30 1.379(7) . ?
C25 C26 1.389(7) . ?
C26 C27 1.380(7) . ?
C27 C28 1.380(7) . ?
C28 C29 1.380(7) . ?
C29 C30 1.386(6) . ?
C31 C34 1.505(8) . ?
C31 C32 1.522(8) . ?
C31 C33 1.522(7) . ?
C35A C36A 1.549(11) . ?
C36A C37A 1.490(10) . ?
C36A C41A 1.533(11) . ?
C37A C38A 1.560(10) . ?
C38A C39A 1.562(10) . ?
C39A C40A 1.564(10) . ?
C41A C42 1.537(8) . ?
C35B C36B 1.53(3) . ?
C36B C41B 1.473(17) . ?
C36B C37B 1.54(2) . ?
C37B C38B 1.493(18) . ?
C38B C39B 1.505(17) . ?
C39B C40B 1.538(18) . ?
C41B C42 1.402(15) . ?
C43A C44A 1.451(14) . ?
C44A C49A 1.660(18) . ?
C44A C45A 1.627(18) . ?
C45A C46A 1.588(19) . ?
C46A C47A 1.420(18) . ?
C47A C48A 1.534(19) . ?
C49A C50A 1.71(2) . ?
C43B C44B 1.564(17) . ?
C44B C45B 1.583(18) . ?
C44B C49B 1.593(19) . ?
C45B C46B 1.560(19) . ?
C46B C47B 1.547(18) . ?
C47B C48B 1.497(18) . ?
C49B C50B 1.569(19) . ?
C51 C56 1.382(6) . ?
C51 C52 1.405(6) . ?
C52 C53 1.387(6) . ?
C53 C54 1.379(6) . ?
C54 C55 1.396(6) . ?
C54 C57 1.487(6) . ?
C55 C56 1.393(6) . ?
C57 C58 1.390(6) . ?
C57 C62 1.397(6) . ?
C58 C59 1.370(7) . ?
C59 C60 1.374(8) . ?
C60 C61 1.380(7) . ?
C61 C62 1.377(6) . ?
C63 C66 1.516(8) . ?
C63 C64 1.524(10) . ?
C63 C65 1.551(8) . ?
C67A C68A 1.478(9) . ?
C68A C69A 1.447(10) . ?
C68A C73A 1.498(11) . ?
C69A C70A 1.477(10) . ?
C70A C71A 1.449(10) . ?
C71A C72A 1.524(12) . ?
C73A C74A 1.438(11) . ?
C67B C68B 1.572(13) . ?
C68B C73B 1.556(15) . ?
C68B C69B 1.582(13) . ?
C69B C70B 1.523(14) . ?
C70B C71B 1.524(16) . ?
C71B C72B 1.528(17) . ?
C73B C74B 1.539(15) . ?
C75 C76B 1.525(10) . ?
C75 C76A 1.600(11) . ?
C76A C81A 1.468(12) . ?
C76A C77A 1.526(11) . ?
C77A C78A 1.471(12) . ?
C78A C79A 1.458(15) . ?
C79A C80A 1.465(15) . ?
C81A C82 1.393(11) . ?
C76B C81B 1.449(10) . ?
C76B C77B 1.482(12) . ?
C77B C78B 1.472(12) . ?
C78B C79C 1.462(15) . ?
C78B C79B 1.469(15) . ?
C79B C80B 1.471(15) . ?
C79C C80B 1.450(15) . ?
C81B C82 1.410(10) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C14 C9 C10 -0.1(7) . . . . ?
S2 C14 C9 C13 3.2(7) . . . . ?
C1 C2 C19 C20 54.2(7) . . . . ?
C8 C7 C51 C56 -56.5(6) . . . . ?
C55 C54 C57 C62 -45.3(7) . . . . ?
C59 C60 S4 C63 -86.1(5) . . . . ?
C60 S4 C63 C65 -178.4(5) . . . . ?
C21 C22 C25 C30 46.1(7) . . . . ?
C27 C28 S3 C31 -91.7(5) . . . . ?
C28 S3 C31 C33 -179.0(5) . . . . ?
