#------------------------------------------------------------------------------
#$Date: 2019-11-25 04:44:57 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240042 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/92/4129293.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_4129293
loop_
_publ_author_name
'Shimizu, Hideyuki'
'Cojal González, José D'
'Hasegawa, Masashi'
'Nishinaga, Tohru'
'Haque, Tahmina'
'Takase, Masayoshi'
'Otani, Hiroyuki'
'Rabe, Jürgen P'
'Iyoda, Masahiko'
_publ_section_title
;
 Synthesis, structures, and photophysical properties of π-expanded
 oligothiophene 8-mers and their Saturn-like C₆₀ complexes.
;
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3877
_journal_page_last               3885
_journal_paper_doi               10.1021/jacs.5b00291
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C112 H148 S8'
_chemical_formula_weight         1750.78
_chemical_name_common            1
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                111.0510(10)
_cell_angle_beta                 103.129(2)
_cell_angle_gamma                103.273(2)
_cell_formula_units_Z            1
_cell_length_a                   13.862(3)
_cell_length_b                   14.0765(15)
_cell_length_c                   15.5813(16)
_cell_measurement_temperature    120(2)
_cell_volume                     2596.3(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Apex-II CCD System'
_diffrn_measurement_method       '/f and /w 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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12419
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  0.9477
_exptl_absorpt_correction_T_min  0.9377
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1209P)²+3.3440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1987
_refine_ls_wR_factor_ref         0.2343
_reflns_number_gt                5920
_reflns_number_total             8989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b00291_si_001.cif
_cod_data_source_block           thiom
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4129293
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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 0.01095(8) 0.01315(9) -0.17298(7) 0.0336(3) Uani 1 1 d .
S2 S 0.24161(9) 0.18165(9) 0.19399(8) 0.0366(3) Uani 1 1 d .
S3 S 0.31081(9) 0.55716(9) 0.46800(8) 0.0391(3) Uani 1 1 d .
C3 C -0.0507(3) -0.0816(3) -0.2940(3) 0.0326(10) Uani 1 1 d .
C4 C -0.0443(3) -0.1815(3) -0.3064(3) 0.0331(10) Uani 1 1 d .
C5 C 0.0119(3) -0.1820(4) -0.2175(3) 0.0349(10) Uani 1 1 d .
C6 C 0.0485(3) -0.0806(4) -0.1394(3) 0.0342(10) Uani 1 1 d .
C7 C 0.1140(4) -0.0460(4) -0.0420(3) 0.0425(11) Uani 1 1 d .
C8 C 0.1740(3) -0.0116(4) 0.0381(3) 0.0366(10) Uani 1 1 d .
C9 C 0.2413(3) 0.0515(3) 0.1375(3) 0.0307(9) Uani 1 1 d .
C10 C 0.3072(3) 0.0261(3) 0.1993(3) 0.0317(9) Uani 1 1 d .
C11 C 0.3609(3) 0.1148(4) 0.2939(3) 0.0347(10) Uani 1 1 d .
C12 C 0.3314(3) 0.2031(3) 0.3024(3) 0.0348(10) Uani 1 1 d .
C13 C 0.3571(4) 0.3028(4) 0.3851(3) 0.0426(11) Uani 1 1 d .
C14 C 0.3683(4) 0.3831(4) 0.4522(3) 0.0400(11) Uani 1 1 d .
C15 C 0.3655(3) 0.4828(3) 0.5181(3) 0.0356(10) Uani 1 1 d .
C16 C 0.3923(4) 0.5271(4) 0.6182(3) 0.0455(12) Uani 1 1 d .
C17 C 0.3722(4) 0.6258(4) 0.6554(3) 0.0435(11) Uani 1 1 d .
C18 C 0.3269(3) 0.6518(3) 0.5824(3) 0.0387(11) Uani 1 1 d .
C19 C 0.2923(3) 0.7411(4) 0.5882(3) 0.0389(11) Uani 1 1 d .
C20 C 0.2615(3) 0.8115(4) 0.5819(3) 0.0426(12) Uani 1 1 d .
C25 C -0.0940(4) -0.2807(4) -0.4031(3) 0.0387(11) Uani 1 1 d .
H3 H -0.1549 -0.2724 -0.4437 0.046 Uiso 1 1 calc R
H4 H -0.1213 -0.3445 -0.3912 0.046 Uiso 1 1 calc R
C26 C -0.0192(3) -0.3022(3) -0.4605(3) 0.0376(10) Uani 1 1 d .
H5 H 0.0094 -0.2380 -0.4716 0.045 Uiso 1 1 calc R
H6 H 0.0408 -0.3127 -0.4211 0.045 Uiso 1 1 calc R
C27 C -0.0728(4) -0.4009(4) -0.5583(3) 0.0436(11) Uani 1 1 d .
H7 H -0.1345 -0.3915 -0.5965 0.052 Uiso 1 1 calc R
H8 H -0.0992 -0.4654 -0.5469 0.052 Uiso 1 1 calc R
C28 C -0.0007(4) -0.4213(4) -0.6180(4) 0.0539(14) Uani 1 1 d .
H9 H 0.0269 -0.3573 -0.6284 0.081 Uiso 1 1 calc R
H10 H -0.0406 -0.4839 -0.6813 0.081 Uiso 1 1 calc R
H11 H 0.0579 -0.4359 -0.5827 0.081 Uiso 1 1 calc R
C29 C 0.0264(4) -0.2816(4) -0.2099(4) 0.0479(12) Uani 1 1 d .
H12 H 0.0913 -0.2595 -0.1544 0.057 Uiso 1 1 calc R
H13 H 0.0361 -0.3273 -0.2703 0.057 Uiso 1 1 calc R
C30 C -0.0677(5) -0.3496(4) -0.1948(4) 0.0619(16) Uani 1 1 d .
H14 H -0.1341 -0.3587 -0.2423 0.074 Uiso 1 1 calc R
H15 H -0.0631 -0.4226 -0.2092 0.074 Uiso 1 1 calc R
C31 C -0.0723(5) -0.3002(6) -0.0928(4) 0.0693(17) Uani 1 1 d .
H16 H -0.0602 -0.2220 -0.0717 0.083 Uiso 1 1 calc R
H17 H -0.1432 -0.3349 -0.0931 0.083 Uiso 1 1 calc R
C32 C 0.0086(6) -0.3150(8) -0.0226(6) 0.107(3) Uani 1 1 d .
H18 H 0.0036 -0.3912 -0.0487 0.161 Uiso 1 1 calc R
H19 H -0.0034 -0.2939 0.0401 0.161 Uiso 1 1 calc R
H20 H 0.0789 -0.2696 -0.0131 0.161 Uiso 1 1 calc R
C33 C 0.3159(4) -0.0854(3) 0.1704(3) 0.0377(10) Uani 1 1 d .
H39 H 0.3906 -0.0781 0.1964 0.045 Uiso 1 1 calc R
H40 H 0.2922 -0.1239 0.0981 0.045 Uiso 1 1 calc R
C34 C 0.2501(4) -0.1526(4) 0.2084(4) 0.0481(12) Uani 1 1 d .
H41 H 0.1775 -0.1510 0.1898 0.058 Uiso 1 1 calc R
H42 H 0.2799 -0.1182 0.2807 0.058 Uiso 1 1 calc R
C35 C 0.2448(5) -0.2706(4) 0.1705(4) 0.0595(14) Uani 1 1 d .
H43 H 0.3174 -0.2729 0.1856 0.071 Uiso 1 1 calc R
H44 H 0.2104 -0.3069 0.0985 0.071 Uiso 1 1 calc R
C36 C 0.1838(6) -0.3324(5) 0.2157(6) 0.093(2) Uani 1 1 d .
H45 H 0.2189 -0.2982 0.2868 0.140 Uiso 1 1 calc R
H46 H 0.1817 -0.4077 0.1887 0.140 Uiso 1 1 calc R
H47 H 0.1117 -0.3310 0.2005 0.140 Uiso 1 1 calc R
C37 C 0.4446(4) 0.1176(4) 0.3769(3) 0.0426(11) Uani 1 1 d .
H48 H 0.4671 0.0542 0.3514 0.051 Uiso 1 1 calc R
H49 H 0.5068 0.1837 0.4012 0.051 Uiso 1 1 calc R
C38 C 0.4097(4) 0.1168(4) 0.4606(3) 0.0420(11) Uani 1 1 d .
H50 H 0.3598 0.0438 0.4407 0.050 Uiso 1 1 calc R
H51 H 0.3716 0.1688 0.4758 0.050 Uiso 1 1 calc R
C39 C 0.5016(4) 0.1467(4) 0.5538(3) 0.0398(11) Uani 1 1 d .
H52 H 0.5432 0.0984 0.5378 0.048 Uiso 1 1 calc R
H53 H 0.5487 0.2220 0.5771 0.048 Uiso 1 1 calc R
C40 C 0.4629(4) 0.1368(4) 0.6338(4) 0.0514(13) Uani 1 1 d .
H54 H 0.4221 0.1849 0.6501 0.077 Uiso 1 1 calc R
H55 H 0.5233 0.1573 0.6919 0.077 Uiso 1 1 calc R
H56 H 0.4181 0.0618 0.6117 0.077 Uiso 1 1 calc R
C41 C 0.4338(4) 0.4702(4) 0.6805(4) 0.0581(14) Uani 1 1 d .
H57 H 0.4009 0.4775 0.7316 0.070 Uiso 1 1 calc R
H58 H 0.4145 0.3921 0.6382 0.070 Uiso 1 1 calc R
C42 C 0.5485(5) 0.5195(5) 0.7264(5) 0.0671(16) Uani 1 1 d .
H59 H 0.5673 0.5977 0.7684 0.081 Uiso 1 1 calc R
H60 H 0.5809 0.5125 0.6751 0.081 Uiso 1 1 calc R
C43 C 0.5933(6) 0.4648(6) 0.7897(5) 0.085(2) Uani 1 1 d .
H61 H 0.5695 0.3859 0.7481 0.102 Uiso 1 1 calc R
H62 H 0.6712 0.4928 0.8108 0.102 Uiso 1 1 calc R
C44 C 0.5626(7) 0.4820(8) 0.8762(6) 0.112(3) Uani 1 1 d .
H63 H 0.5838 0.5599 0.9172 0.167 Uiso 1 1 calc R
H64 H 0.5974 0.4487 0.9135 0.167 Uiso 1 1 calc R
H65 H 0.4860 0.4488 0.8560 0.167 Uiso 1 1 calc R
C45 C 0.3904(5) 0.6916(5) 0.7633(4) 0.0620(15) Uani 1 1 d .
H66 H 0.4170 0.7697 0.7793 0.074 Uiso 1 1 calc R
H67 H 0.4456 0.6762 0.8034 0.074 Uiso 1 1 calc R
C46 C 0.2904(5) 0.6680(6) 0.7918(4) 0.0725(19) Uani 1 1 d .
H68 H 0.2384 0.6920 0.7579 0.087 Uiso 1 1 calc R
H69 H 0.2587 0.5888 0.7683 0.087 Uiso 1 1 calc R
C47 C 0.3109(6) 0.7223(8) 0.8995(5) 0.105(3) Uani 1 1 d .
H70 H 0.3564 0.7989 0.9256 0.127 Uiso 1 1 calc R
H71 H 0.2430 0.7221 0.9100 0.127 Uiso 1 1 calc R
C48 C 0.3611(6) 0.6718(6) 0.9546(5) 0.093(2) Uani 1 1 d .
H72 H 0.3111 0.6009 0.9384 0.140 Uiso 1 1 calc R
H73 H 0.3826 0.7180 1.0248 0.140 Uiso 1 1 calc R
H74 H 0.4232 0.6624 0.9377 0.140 Uiso 1 1 calc R
C21 C 0.2248(3) 0.8947(4) 0.5741(3) 0.0394(11) Uani 1 1 d .
S4 S 0.18558(9) 0.89668(10) 0.46088(8) 0.0442(3) Uani 1 1 d .
C49 C 0.2411(3) 0.9938(4) 0.7503(3) 0.0401(11) Uani 1 1 d .
H77 H 0.2104 0.9237 0.7515 0.048 Uiso 1 1 calc R
H78 H 0.2097 1.0451 0.7856 0.048 Uiso 1 1 calc R
C22 C 0.2122(3) 0.9779(4) 0.6458(3) 0.0377(11) Uani 1 1 d .
C50 C 0.3599(4) 1.0372(5) 0.8035(4) 0.0527(13) Uani 1 1 d .
H79 H 0.3914 1.1062 0.8007 0.063 Uiso 1 1 calc R
H80 H 0.3913 0.9847 0.7702 0.063 Uiso 1 1 calc R
C23 C 0.1711(4) 1.0457(4) 0.6094(3) 0.0424(11) Uani 1 1 d .
C53 C 0.1462(4) 1.1419(4) 0.6706(4) 0.0485(12) Uani 1 1 d .
H81 H 0.0910 1.1541 0.6273 0.058 Uiso 1 1 calc R
H82 H 0.1175 1.1247 0.7180 0.058 Uiso 1 1 calc R
C51 C 0.3863(5) 1.0564(6) 0.9114(4) 0.0719(18) Uani 1 1 d .
H83 H 0.3481 0.9892 0.9138 0.086 Uiso 1 1 calc R
H84 H 0.4627 1.0714 0.9398 0.086 Uiso 1 1 calc R
C52 C 0.3584(6) 1.1476(6) 0.9728(5) 0.095(3) Uani 1 1 d .
H85 H 0.3939 1.2140 0.9690 0.142 Uiso 1 1 calc R
H86 H 0.3812 1.1581 1.0408 0.142 Uiso 1 1 calc R
H87 H 0.2819 1.1305 0.9487 0.142 Uiso 1 1 calc R
C55 C 0.2129(6) 1.3395(5) 0.7885(6) 0.093(2) Uani 1 1 d .
H88 H 0.2757 1.4056 0.8160 0.112 Uiso 1 1 calc R
H89 H 0.1558 1.3495 0.7451 0.112 Uiso 1 1 calc R
C56 C 0.1817(10) 1.3322(8) 0.8656(8) 0.163(5) Uani 1 1 d .
H90 H 0.1162 1.2706 0.8396 0.244 Uiso 1 1 calc R
H91 H 0.1701 1.3991 0.9018 0.244 Uiso 1 1 calc R
H92 H 0.2369 1.3219 0.9095 0.244 Uiso 1 1 calc R
C54 C 0.2396(5) 1.2434(5) 0.7250(5) 0.0703(17) Uani 1 1 d .
H93 H 0.2674 1.2619 0.6777 0.084 Uiso 1 1 calc R
H94 H 0.2955 1.2311 0.7675 0.084 Uiso 1 1 calc R
C2 C -0.0961(3) -0.0445(4) -0.3633(3) 0.0432(12) Uani 1 1 d .
H75 H -0.1195 0.0123 -0.3310 0.052 Uiso 1 1 calc R
C24 C 0.1550(3) 1.0120(4) 0.5100(3) 0.0420(11) Uani 1 1 d .
C1 C -0.1148(4) -0.0599(5) -0.4477(4) 0.0543(14) Uani 1 1 d .
H76 H -0.0987 -0.1209 -0.4836 0.065 Uiso 1 1 calc R
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'
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
C6 S1 C3 91.7(2) . .
C9 S2 C12 91.2(2) . .
C15 S3 C18 91.2(2) . .
C4 C3 C2 131.3(4) . .
C4 C3 S1 111.4(3) . .
C2 C3 S1 117.2(4) . .
C3 C4 C5 113.0(4) . .
C3 C4 C25 123.4(4) . .
C5 C4 C25 123.6(4) . .
C6 C5 C4 111.8(4) . .
C6 C5 C29 124.3(4) . .
C4 C5 C29 123.8(4) . .
C5 C6 C7 129.0(4) . .
C5 C6 S1 112.0(3) . .
C7 C6 S1 118.9(4) . .
C8 C7 C6 175.0(5) . .
C7 C8 C9 167.1(5) . .
C10 C9 C8 130.9(4) . .
C10 C9 S2 112.1(3) . .
C8 C9 S2 117.0(3) . .
C9 C10 C11 112.2(4) . .
C9 C10 C33 122.9(4) . .
C11 C10 C33 124.8(4) . .
C12 C11 C10 112.4(4) . .
C12 C11 C37 121.4(4) . .
C10 C11 C37 126.2(4) . .
C11 C12 C13 130.7(4) . .
C11 C12 S2 111.9(3) . .
C13 C12 S2 117.3(3) . .
C14 C13 C12 173.7(5) . .
C13 C14 C15 167.6(5) . .
C16 C15 C14 130.0(4) . .
C16 C15 S3 112.4(3) . .
C14 C15 S3 117.4(3) . .
C15 C16 C17 112.0(4) . .
C15 C16 C41 122.7(4) . .
C17 C16 C41 125.2(4) . .
C18 C17 C16 112.5(4) . .
C18 C17 C45 123.3(4) . .
C16 C17 C45 124.0(5) . .
C17 C18 C19 130.2(4) . .
C17 C18 S3 111.8(3) . .
C19 C18 S3 118.0(4) . .
C20 C19 C18 172.5(5) . .
C19 C20 C21 179.8(7) . .
C4 C25 C26 114.1(3) . .
C27 C26 C25 112.5(4) . .
C26 C27 C28 113.3(4) . .
C5 C29 C30 113.2(4) . .
C31 C30 C29 113.8(5) . .
C32 C31 C30 110.8(6) . .
C10 C33 C34 112.4(4) . .
C33 C34 C35 114.4(4) . .
C34 C35 C36 112.3(5) . .
C38 C37 C11 114.0(4) . .
C37 C38 C39 113.4(4) . .
C40 C39 C38 111.8(4) . .
C42 C41 C16 109.8(5) . .
C41 C42 C43 111.5(5) . .
C44 C43 C42 114.9(6) . .
C17 C45 C46 114.0(5) . .
C47 C46 C45 113.9(5) . .
C48 C47 C46 114.1(7) . .
C22 C21 C20 128.7(4) . .
C22 C21 S4 112.1(4) . .
C20 C21 S4 119.2(4) . .
C24 S4 C21 91.5(2) . .
C22 C49 C50 113.0(4) . .
C21 C22 C23 112.5(4) . .
C21 C22 C49 122.2(4) . .
C23 C22 C49 125.4(4) . .
C49 C50 C51 111.5(4) . .
C24 C23 C22 111.9(5) . .
C24 C23 C53 123.6(4) . .
C22 C23 C53 124.5(4) . .
C54 C53 C23 113.3(4) . .
C52 C51 C50 113.8(6) . .
C56 C55 C54 117.4(7) . .
C53 C54 C55 112.3(5) . .
C1 C2 C3 142.5(6) . .
C23 C24 C1 128.1(5) . 2_565
C23 C24 S4 112.1(4) . .
C1 C24 S4 119.9(4) 2_565 .
C2 C1 C24 138.3(6) . 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C6 1.725(4) .
S1 C3 1.733(4) .
S2 C9 1.722(4) .
S2 C12 1.732(4) .
S3 C15 1.722(5) .
S3 C18 1.726(5) .
C3 C4 1.376(6) .
C3 C2 1.442(6) .
C4 C5 1.430(6) .
C4 C25 1.506(6) .
C5 C6 1.384(6) .
C5 C29 1.502(6) .
C6 C7 1.415(6) .
C7 C8 1.181(6) .
C8 C9 1.425(6) .
C9 C10 1.374(6) .
C10 C11 1.427(6) .
C10 C33 1.511(6) .
C11 C12 1.367(6) .
C11 C37 1.510(6) .
C12 C13 1.421(6) .
C13 C14 1.180(6) .
C14 C15 1.425(6) .
C15 C16 1.375(6) .
C16 C17 1.420(7) .
C16 C41 1.560(7) .
C17 C18 1.380(7) .
C17 C45 1.526(7) .
C18 C19 1.426(7) .
C19 C20 1.191(7) .
C20 C21 1.412(7) .
C25 C26 1.530(6) .
C26 C27 1.515(6) .
C27 C28 1.519(6) .
C29 C30 1.550(7) .
C30 C31 1.513(8) .
C31 C32 1.485(9) .
C33 C34 1.526(6) .
C34 C35 1.528(7) .
C35 C36 1.530(8) .
C37 C38 1.493(6) .
C38 C39 1.544(6) .
C39 C40 1.502(6) .
C41 C42 1.462(8) .
C42 C43 1.561(9) .
C43 C44 1.461(10) .
C45 C46 1.550(8) .
C46 C47 1.498(8) .
C47 C48 1.457(10) .
C21 C22 1.375(7) .
C21 S4 1.736(4) .
S4 C24 1.723(5) .
C49 C22 1.504(6) .
C49 C50 1.526(7) .
C22 C23 1.432(6) .
C50 C51 1.543(7) .
C23 C24 1.393(6) .
C23 C53 1.516(7) .
C53 C54 1.489(7) .
C51 C52 1.491(10) .
C55 C56 1.393(11) .
C55 C54 1.542(9) .
C2 C1 1.208(6) .
C24 C1 1.450(7) 2_565
C1 C24 1.450(7) 2_565
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_4
C6 S1 C3 C4 1.5(3) .
C6 S1 C3 C2 -176.9(3) .
C2 C3 C4 C5 177.6(4) .
S1 C3 C4 C5 -0.6(5) .
C2 C3 C4 C25 -4.1(7) .
S1 C3 C4 C25 177.8(3) .
C3 C4 C5 C6 -1.0(5) .
C25 C4 C5 C6 -179.4(4) .
C3 C4 C5 C29 177.4(4) .
C25 C4 C5 C29 -1.0(6) .
C4 C5 C6 C7 -174.4(4) .
C29 C5 C6 C7 7.2(7) .
C4 C5 C6 S1 2.1(5) .
C29 C5 C6 S1 -176.3(3) .
C3 S1 C6 C5 -2.1(3) .
C3 S1 C6 C7 174.8(4) .
C5 C6 C7 C8 119(6) .
S1 C6 C7 C8 -57(6) .
C6 C7 C8 C9 65(7) .
C7 C8 C9 C10 -178.8(18) .
C7 C8 C9 S2 3(2) .
C12 S2 C9 C10 0.0(3) .
C12 S2 C9 C8 178.9(3) .
C8 C9 C10 C11 179.9(4) .
S2 C9 C10 C11 -1.4(5) .
C8 C9 C10 C33 -3.2(7) .
S2 C9 C10 C33 175.5(3) .
C9 C10 C11 C12 2.4(5) .
C33 C10 C11 C12 -174.3(4) .
C9 C10 C11 C37 -175.3(4) .
C33 C10 C11 C37 7.9(7) .
C10 C11 C12 C13 173.1(4) .
C37 C11 C12 C13 -9.0(7) .
C10 C11 C12 S2 -2.4(5) .
C37 C11 C12 S2 175.4(3) .
C9 S2 C12 C11 1.4(3) .
C9 S2 C12 C13 -174.8(4) .
C11 C12 C13 C14 -121(5) .
S2 C12 C13 C14 54(5) .
C12 C13 C14 C15 -51(6) .
C13 C14 C15 C16 157(2) .
C13 C14 C15 S3 -17(2) .
C18 S3 C15 C16 1.7(4) .
C18 S3 C15 C14 176.6(4) .
C14 C15 C16 C17 -176.7(5) .
S3 C15 C16 C17 -2.6(5) .
C14 C15 C16 C41 0.2(8) .
S3 C15 C16 C41 174.3(4) .
C15 C16 C17 C18 2.4(6) .
C41 C16 C17 C18 -174.5(4) .
C15 C16 C17 C45 177.8(5) .
C41 C16 C17 C45 1.0(8) .
C16 C17 C18 C19 178.1(4) .
C45 C17 C18 C19 2.6(8) .
C16 C17 C18 S3 -1.1(5) .
C45 C17 C18 S3 -176.6(4) .
C15 S3 C18 C17 -0.3(4) .
C15 S3 C18 C19 -179.6(4) .
C17 C18 C19 C20 173(3) .
S3 C18 C19 C20 -8(4) .
C18 C19 C20 C21 26(100) .
C3 C4 C25 C26 95.3(5) .
C5 C4 C25 C26 -86.5(5) .
C4 C25 C26 C27 -178.6(4) .
C25 C26 C27 C28 177.9(4) .
C6 C5 C29 C30 93.4(6) .
C4 C5 C29 C30 -84.8(6) .
C5 C29 C30 C31 -74.5(6) .
C29 C30 C31 C32 -75.4(7) .
C9 C10 C33 C34 -98.7(5) .
C11 C10 C33 C34 77.8(5) .
C10 C33 C34 C35 172.6(4) .
C33 C34 C35 C36 176.4(5) .
C12 C11 C37 C38 72.4(6) .
C10 C11 C37 C38 -110.1(5) .
C11 C37 C38 C39 -166.4(4) .
C37 C38 C39 C40 -175.6(4) .
C15 C16 C41 C42 101.2(6) .
C17 C16 C41 C42 -82.3(6) .
C16 C41 C42 C43 180.0(5) .
C41 C42 C43 C44 -66.8(8) .
C18 C17 C45 C46 79.5(7) .
C16 C17 C45 C46 -95.5(6) .
C17 C45 C46 C47 173.0(6) .
C45 C46 C47 C48 -75.4(10) .
C19 C20 C21 C22 153(100) .
C19 C20 C21 S4 -26(100) .
C22 C21 S4 C24 1.4(3) .
C20 C21 S4 C24 180.0(4) .
C20 C21 C22 C23 -179.0(4) .
S4 C21 C22 C23 -0.6(5) .
C20 C21 C22 C49 1.9(7) .
S4 C21 C22 C49 -179.8(3) .
C50 C49 C22 C21 72.9(6) .
C50 C49 C22 C23 -106.1(5) .
C22 C49 C50 C51 177.9(5) .
C21 C22 C23 C24 -0.8(5) .
C49 C22 C23 C24 178.3(4) .
C21 C22 C23 C53 178.3(4) .
C49 C22 C23 C53 -2.6(7) .
C24 C23 C53 C54 -96.3(6) .
C22 C23 C53 C54 84.6(6) .
C49 C50 C51 C52 -68.7(7) .
C23 C53 C54 C55 -178.7(5) .
C56 C55 C54 C53 64.6(11) .
C4 C3 C2 C1 -29.6(10) .
S1 C3 C2 C1 148.5(6) .
C22 C23 C24 C1 -179.8(4) 2_565
C53 C23 C24 C1 1.0(7) 2_565
C22 C23 C24 S4 1.9(5) .
C53 C23 C24 S4 -177.2(4) .
C21 S4 C24 C23 -1.9(4) .
C21 S4 C24 C1 179.7(4) 2_565
C3 C2 C1 C24 -174.2(5) 2_565
