#------------------------------------------------------------------------------
#$Date: 2019-11-25 04:45:11 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240043 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/92/4129294.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_4129294
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 H144 S8'
_chemical_formula_weight         1746.75
_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                111.929(2)
_cell_angle_beta                 102.116(2)
_cell_angle_gamma                106.974(2)
_cell_formula_units_Z            1
_cell_length_a                   13.974(2)
_cell_length_b                   14.476(3)
_cell_length_c                   15.636(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2618.7(8)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10854
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.9582
_exptl_absorpt_correction_T_min  0.9482
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         7478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0686
_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)+(0.0630P)²+7.2834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1790
_reflns_number_gt                5482
_reflns_number_total             7478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b00291_si_003.cif
_cod_data_source_block           8a8t
_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_cell_volume        2618.6(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4129294
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
C1 C 0.3661(4) -0.0262(4) 0.0813(3) 0.0306(11) Uani 1 1 d .
C2 C 0.4079(3) -0.0527(3) 0.1376(3) 0.0272(10) Uani 1 1 d .
C3 C 0.4610(3) -0.0759(3) 0.2101(3) 0.0237(10) Uani 1 1 d .
C4 C 0.4670(3) -0.1728(3) 0.1985(3) 0.0224(9) Uani 1 1 d .
C5 C 0.5245(3) -0.1649(3) 0.2896(3) 0.0240(10) Uani 1 1 d .
C6 C 0.5610(3) -0.0621(3) 0.3677(3) 0.0239(10) Uani 1 1 d .
C7 C 0.6229(4) -0.0220(4) 0.4678(3) 0.0274(10) Uani 1 1 d .
C8 C 0.6772(3) 0.0155(3) 0.5534(3) 0.0261(10) Uani 1 1 d .
C9 C 0.7384(3) 0.0680(3) 0.6546(3) 0.0232(10) Uani 1 1 d .
C10 C 0.7892(3) 0.0303(3) 0.7110(3) 0.0234(10) Uani 1 1 d .
C11 C 0.8421(3) 0.1090(3) 0.8131(3) 0.0224(9) Uani 1 1 d .
C12 C 0.8291(3) 0.2045(3) 0.8317(3) 0.0241(10) Uani 1 1 d .
C13 C 0.8604(3) 0.3040(4) 0.9182(3) 0.0258(10) Uani 1 1 d .
C14 C 0.8757(3) 0.3924(3) 0.9797(3) 0.0256(10) Uani 1 1 d .
C15 C 0.8800(3) 0.4963(3) 1.0380(3) 0.0246(10) Uani 1 1 d .
C16 C 0.9319(4) 0.5680(3) 1.1380(3) 0.0269(10) Uani 1 1 d .
C17 C 0.9121(3) 0.6646(3) 1.1640(3) 0.0259(10) Uani 1 1 d .
C18 C 0.8503(3) 0.6658(3) 1.0847(3) 0.0228(10) Uani 1 1 d .
C19 C 0.8175(4) 0.7484(4) 1.0803(3) 0.0284(10) Uani 1 1 d .
C20 C 0.7899(4) 0.8165(4) 1.0717(3) 0.0277(10) Uani 1 1 d .
C21 C 0.7577(4) 0.8948(4) 1.0576(3) 0.0311(11) Uani 1 1 d .
C22 C 0.7796(5) 0.9981(5) 1.1277(4) 0.0563(16) Uani 1 1 d .
C23 C 0.7363(5) 1.0558(4) 1.0855(4) 0.0534(15) Uani 1 1 d .
C24 C 0.6833(4) 0.9950(4) 0.9848(3) 0.0308(11) Uani 1 1 d .
S1 S 0.52434(9) 0.02593(9) 0.33148(8) 0.0264(3) Uani 1 1 d .
S2 S 0.75461(9) 0.19996(9) 0.72523(8) 0.0268(3) Uani 1 1 d .
S3 S 0.81191(9) 0.54835(9) 0.97574(8) 0.0274(3) Uani 1 1 d .
S4 S 0.69263(10) 0.87128(9) 0.94080(8) 0.0309(3) Uani 1 1 d .
C25 C 0.4176(3) -0.2749(3) 0.1017(3) 0.0262(10) Uani 1 1 d .
H25 H 0.3555 -0.2732 0.0592 0.031 Uiso 1 1 calc R
H25A H 0.3903 -0.3382 0.1140 0.031 Uiso 1 1 calc R
C26 C 0.4932(4) -0.2923(3) 0.0457(3) 0.0312(11) Uani 1 1 d .
H26 H 0.5591 -0.2867 0.0900 0.037 Uiso 1 1 calc R
H26A H 0.5140 -0.2342 0.0258 0.037 Uiso 1 1 calc R
C27 C 0.4414(4) -0.4034(4) -0.0459(3) 0.0333(11) Uani 1 1 d .
H27 H 0.4219 -0.4611 -0.0253 0.040 Uiso 1 1 calc R
H27A H 0.3745 -0.4093 -0.0888 0.040 Uiso 1 1 calc R
C28 C 0.5132(4) -0.4234(4) -0.1054(4) 0.0428(13) Uani 1 1 d .
H28 H 0.5300 -0.3688 -0.1290 0.064 Uiso 1 1 calc R
H28A H 0.4760 -0.4965 -0.1620 0.064 Uiso 1 1 calc R
H28B H 0.5798 -0.4176 -0.0635 0.064 Uiso 1 1 calc R
C29 C 0.5410(4) -0.2584(3) 0.3016(3) 0.0289(10) Uani 1 1 d .
H29 H 0.6061 -0.2287 0.3602 0.035 Uiso 1 1 calc R
H29A H 0.5533 -0.3035 0.2430 0.035 Uiso 1 1 calc R
C30 C 0.4459(4) -0.3310(4) 0.3137(3) 0.0338(11) Uani 1 1 d .
H30 H 0.3797 -0.3543 0.2585 0.041 Uiso 1 1 calc R
H30A H 0.4562 -0.3974 0.3088 0.041 Uiso 1 1 calc R
C31 C 0.4304(4) -0.2767(4) 0.4105(4) 0.0385(12) Uani 1 1 d .
H31 H 0.4232 -0.2085 0.4171 0.046 Uiso 1 1 calc R
H31A H 0.4950 -0.2568 0.4659 0.046 Uiso 1 1 calc R
C32 C 0.3322(5) -0.3492(5) 0.4181(5) 0.0600(17) Uani 1 1 d .
H32 H 0.2681 -0.3697 0.3632 0.090 Uiso 1 1 calc R
H32A H 0.3249 -0.3094 0.4809 0.090 Uiso 1 1 calc R
H32B H 0.3406 -0.4151 0.4152 0.090 Uiso 1 1 calc R
C33 C 0.7829(4) -0.0839(4) 0.6673(3) 0.0323(11) Uani 1 1 d .
H33 H 0.8509 -0.0839 0.7019 0.039 Uiso 1 1 calc R
H33A H 0.7747 -0.1088 0.5969 0.039 Uiso 1 1 calc R
C34 C 0.6897(4) -0.1641(3) 0.6747(3) 0.0361(12) Uani 1 1 d .
H34 H 0.7031 -0.1443 0.7452 0.043 Uiso 1 1 calc R
H34A H 0.6232 -0.1566 0.6481 0.043 Uiso 1 1 calc R
C35 C 0.6724(5) -0.2829(4) 0.6196(4) 0.0546(16) Uani 1 1 d .
H35 H 0.7396 -0.2904 0.6439 0.066 Uiso 1 1 calc R
H35A H 0.6551 -0.3044 0.5483 0.066 Uiso 1 1 calc R
C36 C 0.5811(6) -0.3603(5) 0.6331(5) 0.087(3) Uani 1 1 d .
H36 H 0.5992 -0.3412 0.7033 0.131 Uiso 1 1 calc R
H36A H 0.5717 -0.4357 0.5954 0.131 Uiso 1 1 calc R
H36B H 0.5143 -0.3531 0.6091 0.131 Uiso 1 1 calc R
C37 C 0.9031(3) 0.0854(3) 0.8882(3) 0.0272(10) Uani 1 1 d .
H37 H 0.8539 0.0179 0.8847 0.033 Uiso 1 1 calc R
H37A H 0.9616 0.0698 0.8683 0.033 Uiso 1 1 calc R
C38 C 0.9512(4) 0.1719(4) 0.9941(3) 0.0323(11) Uani 1 1 d .
H38 H 0.8934 0.1869 1.0158 0.039 Uiso 1 1 calc R
H38A H 1.0008 0.2400 0.9989 0.039 Uiso 1 1 calc R
C39 C 1.0121(4) 0.1400(4) 1.0631(3) 0.0385(12) Uani 1 1 d .
H39 H 0.9616 0.0741 1.0608 0.046 Uiso 1 1 calc R
H39A H 1.0672 0.1208 1.0389 0.046 Uiso 1 1 calc R
C40 C 1.0658(5) 0.2278(5) 1.1682(4) 0.0670(18) Uani 1 1 d .
H40 H 1.1206 0.2911 1.1720 0.101 Uiso 1 1 calc R
H40A H 1.0995 0.2005 1.2092 0.101 Uiso 1 1 calc R
H40B H 1.0123 0.2493 1.1921 0.101 Uiso 1 1 calc R
C41 C 1.0039(4) 0.5475(4) 1.2086(3) 0.0320(11) Uani 1 1 d .
H41 H 1.0513 0.6178 1.2680 0.038 Uiso 1 1 calc R
H41A H 1.0500 0.5181 1.1767 0.038 Uiso 1 1 calc R
C42 C 0.9433(4) 0.4685(4) 1.2403(4) 0.0401(12) Uani 1 1 d .
H42 H 0.9066 0.3945 1.1832 0.048 Uiso 1 1 calc R
H42A H 0.8877 0.4903 1.2609 0.048 Uiso 1 1 calc R
C43 C 1.0172(4) 0.4648(4) 1.3261(4) 0.0469(14) Uani 1 1 d .
H43 H 0.9788 0.3986 1.3307 0.056 Uiso 1 1 calc R
H43A H 1.0811 0.4587 1.3110 0.056 Uiso 1 1 calc R
C44 C 1.0535(5) 0.5632(5) 1.4247(4) 0.0610(16) Uani 1 1 d .
H44 H 1.0926 0.6291 1.4212 0.092 Uiso 1 1 calc R
H44A H 1.1007 0.5559 1.4755 0.092 Uiso 1 1 calc R
H44B H 0.9909 0.5684 1.4414 0.092 Uiso 1 1 calc R
C45 C 0.9541(4) 0.7587(4) 1.2675(3) 0.0330(11) Uani 1 1 d .
H45 H 1.0331 0.7850 1.2955 0.040 Uiso 1 1 calc R
H45A H 0.9379 0.8195 1.2637 0.040 Uiso 1 1 calc R
C46 C 0.9061(4) 0.7276(4) 1.3364(3) 0.0372(12) Uani 1 1 d .
H46 H 0.9343 0.6773 1.3502 0.045 Uiso 1 1 calc R
H46A H 0.9309 0.7942 1.3998 0.045 Uiso 1 1 calc R
C47 C 0.7861(4) 0.6743(4) 1.2986(4) 0.0398(12) Uani 1 1 d .
H47 H 0.7603 0.6072 1.2353 0.048 Uiso 1 1 calc R
H47A H 0.7569 0.7244 1.2855 0.048 Uiso 1 1 calc R
C48 C 0.7441(5) 0.6451(5) 1.3718(4) 0.0540(15) Uani 1 1 d .
H48 H 0.7763 0.5993 1.3881 0.081 Uiso 1 1 calc R
H48A H 0.6660 0.6053 1.3421 0.081 Uiso 1 1 calc R
H48B H 0.7632 0.7121 1.4320 0.081 Uiso 1 1 calc R
C49 C 0.8498(5) 1.0474(5) 1.2396(5) 0.0582(16) Uani 1 1 d .
H49 H 0.8977 1.0099 1.2468 0.070 Uiso 1 1 calc R
H50 H 0.8946 1.1261 1.2669 0.070 Uiso 1 1 calc R
C50 C 0.7803(8) 1.0322(13) 1.2893(8) 0.180(6) Uani 1 1 d .
H51 H 0.7425 0.9534 1.2675 0.216 Uiso 1 1 calc R
H52 H 0.7260 1.0604 1.2736 0.216 Uiso 1 1 calc R
C51 C 0.8514(6) 1.1005(8) 1.4165(6) 0.098(3) Uani 1 1 d .
H53 H 0.9176 1.1649 1.4363 0.118 Uiso 1 1 calc R
H54 H 0.8069 1.1221 1.4552 0.118 Uiso 1 1 calc R
C52 C 0.8741(7) 1.0096(6) 1.4229(6) 0.103(3) Uani 1 1 d .
H55 H 0.8073 0.9436 1.3904 0.155 Uiso 1 1 calc R
H56 H 0.9052 1.0280 1.4924 0.155 Uiso 1 1 calc R
H57 H 0.9248 0.9968 1.3900 0.155 Uiso 1 1 calc R
C53 C 0.7454(5) 1.1745(5) 1.1440(4) 0.0597(17) Uani 1 1 d .
H58 H 0.8063 1.2148 1.2078 0.072 Uiso 1 1 calc R
H59 H 0.7564 1.2147 1.1052 0.072 Uiso 1 1 calc R
C54 C 0.6445(6) 1.1622(7) 1.1600(6) 0.084(2) Uani 1 1 d .
H60 H 0.6330 1.1204 1.1974 0.100 Uiso 1 1 calc R
H61 H 0.5839 1.1228 1.0960 0.100 Uiso 1 1 calc R
C55 C 0.6526(7) 1.2853(6) 1.2230(6) 0.086(2) Uani 1 1 d .
H62 H 0.6967 1.3351 1.2033 0.104 Uiso 1 1 calc R
H63 H 0.5799 1.2844 1.2061 0.104 Uiso 1 1 calc R
C56 C 0.6956(9) 1.3241(6) 1.3207(6) 0.126(4) Uani 1 1 d .
H64 H 0.6532 1.2745 1.3407 0.189 Uiso 1 1 calc R
H65 H 0.6955 1.3963 1.3545 0.189 Uiso 1 1 calc R
H66 H 0.7694 1.3298 1.3386 0.189 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
C2 C1 C24 179.9(6) . 2_666
C1 C2 C3 175.7(5) . .
C4 C3 C2 128.5(4) . .
C4 C3 S1 112.6(3) . .
C2 C3 S1 118.8(3) . .
C3 C4 C5 112.0(4) . .
C3 C4 C25 124.0(4) . .
C5 C4 C25 124.0(4) . .
C6 C5 C4 112.5(4) . .
C6 C5 C29 122.9(4) . .
C4 C5 C29 124.5(4) . .
C5 C6 C7 129.2(4) . .
C5 C6 S1 112.1(3) . .
C7 C6 S1 118.7(3) . .
C8 C7 C6 177.9(5) . .
C7 C8 C9 174.5(5) . .
C10 C9 C8 130.0(4) . .
C10 C9 S2 111.6(3) . .
C8 C9 S2 118.4(3) . .
C9 C10 C11 112.9(4) . .
C9 C10 C33 121.7(4) . .
C11 C10 C33 125.3(4) . .
C12 C11 C10 111.9(4) . .
C12 C11 C37 126.2(4) . .
C10 C11 C37 122.0(4) . .
C11 C12 C13 134.5(4) . .
C11 C12 S2 112.1(3) . .
C13 C12 S2 113.4(3) . .
C14 C13 C12 167.9(5) . .
C13 C14 C15 169.5(5) . .
C16 C15 C14 131.7(4) . .
C16 C15 S3 112.1(3) . .
C14 C15 S3 116.2(3) . .
C15 C16 C17 111.5(4) . .
C15 C16 C41 123.5(4) . .
C17 C16 C41 124.9(4) . .
C18 C17 C16 113.0(4) . .
C18 C17 C45 121.5(4) . .
C16 C17 C45 125.5(4) . .
C17 C18 C19 129.4(4) . .
C17 C18 S3 112.3(3) . .
C19 C18 S3 118.3(3) . .
C20 C19 C18 176.5(5) . .
C19 C20 C21 177.6(5) . .
C22 C21 C20 127.7(4) . .
C22 C21 S4 111.8(3) . .
C20 C21 S4 120.2(3) . .
C21 C22 C23 112.0(5) . .
C21 C22 C49 123.2(5) . .
C23 C22 C49 124.8(5) . .
C24 C23 C22 112.4(5) . .
C24 C23 C53 122.1(5) . .
C22 C23 C53 125.5(5) . .
C23 C24 C1 128.2(4) . 2_666
C23 C24 S4 111.4(4) . .
C1 C24 S4 120.1(3) 2_666 .
C3 S1 C6 90.8(2) . .
C9 S2 C12 91.5(2) . .
C15 S3 C18 91.1(2) . .
C21 S4 C24 92.0(2) . .
C4 C25 C26 114.8(3) . .
C25 C26 C27 111.8(4) . .
C28 C27 C26 113.6(4) . .
C5 C29 C30 113.2(4) . .
C31 C30 C29 114.3(4) . .
C30 C31 C32 112.9(4) . .
C10 C33 C34 112.7(4) . .
C35 C34 C33 114.0(4) . .
C34 C35 C36 112.2(5) . .
C38 C37 C11 117.5(4) . .
C37 C38 C39 113.0(4) . .
C40 C39 C38 113.7(4) . .
C16 C41 C42 113.6(4) . .
C41 C42 C43 112.5(4) . .
C44 C43 C42 113.8(5) . .
C46 C45 C17 112.9(4) . .
C47 C46 C45 115.3(4) . .
C46 C47 C48 112.1(4) . .
C50 C49 C22 107.3(6) . .
C49 C50 C51 110.0(8) . .
C52 C51 C50 96.5(8) . .
C54 C53 C23 105.8(5) . .
C53 C54 C55 106.9(6) . .
C56 C55 C54 113.1(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.197(6) .
C1 C24 1.406(6) 2_666
C2 C3 1.423(6) .
C3 C4 1.375(6) .
C3 S1 1.732(4) .
C4 C5 1.425(6) .
C4 C25 1.499(6) .
C5 C6 1.379(6) .
C5 C29 1.508(6) .
C6 C7 1.411(6) .
C6 S1 1.734(4) .
C7 C8 1.206(6) .
C8 C9 1.402(6) .
C9 C10 1.380(6) .
C9 S2 1.728(4) .
C10 C11 1.431(6) .
C10 C33 1.502(6) .
C11 C12 1.378(6) .
C11 C37 1.507(6) .
C12 C13 1.423(6) .
C12 S2 1.735(4) .
C13 C14 1.201(6) .
C14 C15 1.414(6) .
C15 C16 1.386(6) .
C15 S3 1.731(4) .
C16 C17 1.430(6) .
C16 C41 1.507(6) .
C17 C18 1.363(6) .
C17 C45 1.519(6) .
C18 C19 1.418(6) .
C18 S3 1.733(4) .
C19 C20 1.200(6) .
C20 C21 1.407(6) .
C21 C22 1.379(7) .
C21 S4 1.713(5) .
C22 C23 1.427(7) .
C22 C49 1.572(8) .
C23 C24 1.378(7) .
C23 C53 1.567(8) .
C24 C1 1.406(6) 2_666
C24 S4 1.718(4) .
C25 C26 1.524(6) .
C26 C27 1.525(6) .
C27 C28 1.521(6) .
C29 C30 1.532(6) .
C30 C31 1.517(6) .
C31 C32 1.523(7) .
C33 C34 1.529(6) .
C34 C35 1.522(6) .
C35 C36 1.544(9) .
C37 C38 1.501(6) .
C38 C39 1.523(6) .
C39 C40 1.498(7) .
C41 C42 1.519(6) .
C42 C43 1.539(7) .
C43 C44 1.507(8) .
C45 C46 1.517(6) .
C46 C47 1.499(7) .
C47 C48 1.526(7) .
C49 C50 1.383(10) .
C50 C51 1.747(13) .
C51 C52 1.473(11) .
C53 C54 1.456(8) .
C54 C55 1.638(10) .
C55 C56 1.337(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_4
C24 C1 C2 C3 -73(100) 2_666 .
C1 C2 C3 C4 -176(6) . .
C1 C2 C3 S1 7(6) . .
C2 C3 C4 C5 -178.0(4) . .
S1 C3 C4 C5 -0.2(5) . .
C2 C3 C4 C25 1.2(7) . .
S1 C3 C4 C25 179.0(3) . .
C3 C4 C5 C6 -0.3(5) . .
C25 C4 C5 C6 -179.5(4) . .
C3 C4 C5 C29 177.5(4) . .
C25 C4 C5 C29 -1.7(6) . .
C4 C5 C6 C7 -178.1(4) . .
C29 C5 C6 C7 4.0(7) . .
C4 C5 C6 S1 0.7(5) . .
C29 C5 C6 S1 -177.2(3) . .
C5 C6 C7 C8 147(13) . .
S1 C6 C7 C8 -32(13) . .
C6 C7 C8 C9 41(16) . .
C7 C8 C9 C10 175(5) . .
C7 C8 C9 S2 -3(5) . .
C8 C9 C10 C11 -178.7(4) . .
S2 C9 C10 C11 0.1(5) . .
C8 C9 C10 C33 -1.4(7) . .
S2 C9 C10 C33 177.4(3) . .
C9 C10 C11 C12 0.5(5) . .
C33 C10 C11 C12 -176.6(4) . .
C9 C10 C11 C37 -179.8(4) . .
C33 C10 C11 C37 3.0(6) . .
C10 C11 C12 C13 177.1(4) . .
C37 C11 C12 C13 -2.6(8) . .
C10 C11 C12 S2 -0.9(5) . .
C37 C11 C12 S2 179.4(3) . .
C11 C12 C13 C14 -173.9(19) . .
S2 C12 C13 C14 4(2) . .
C12 C13 C14 C15 6(4) . .
C13 C14 C15 C16 174(2) . .
C13 C14 C15 S3 -8(3) . .
C14 C15 C16 C17 -179.6(4) . .
S3 C15 C16 C17 2.2(5) . .
C14 C15 C16 C41 2.9(7) . .
S3 C15 C16 C41 -175.3(3) . .
C15 C16 C17 C18 -2.1(5) . .
C41 C16 C17 C18 175.3(4) . .
C15 C16 C17 C45 178.4(4) . .
C41 C16 C17 C45 -4.2(7) . .
C16 C17 C18 C19 -177.3(4) . .
C45 C17 C18 C19 2.2(7) . .
C16 C17 C18 S3 1.1(5) . .
C45 C17 C18 S3 -179.4(3) . .
C17 C18 C19 C20 147(8) . .
S3 C18 C19 C20 -32(8) . .
C18 C19 C20 C21 3(18) . .
C19 C20 C21 C22 -149(11) . .
C19 C20 C21 S4 25(12) . .
C20 C21 C22 C23 178.2(5) . .
S4 C21 C22 C23 3.7(7) . .
C20 C21 C22 C49 1.6(9) . .
S4 C21 C22 C49 -172.9(5) . .
C21 C22 C23 C24 -0.1(8) . .
C49 C22 C23 C24 176.4(5) . .
C21 C22 C23 C53 179.5(5) . .
C49 C22 C23 C53 -3.9(10) . .
C22 C23 C24 C1 -177.9(5) . 2_666
C53 C23 C24 C1 2.5(9) . 2_666
C22 C23 C24 S4 -3.5(7) . .
C53 C23 C24 S4 176.9(4) . .
C4 C3 S1 C6 0.5(3) . .
C2 C3 S1 C6 178.5(4) . .
C5 C6 S1 C3 -0.7(3) . .
C7 C6 S1 C3 178.2(4) . .
C10 C9 S2 C12 -0.5(3) . .
C8 C9 S2 C12 178.4(4) . .
C11 C12 S2 C9 0.8(3) . .
C13 C12 S2 C9 -177.6(3) . .
C16 C15 S3 C18 -1.3(3) . .
C14 C15 S3 C18 -179.8(3) . .
C17 C18 S3 C15 0.1(3) . .
C19 C18 S3 C15 178.7(4) . .
C22 C21 S4 C24 -4.8(4) . .
C20 C21 S4 C24 -179.8(4) . .
C23 C24 S4 C21 4.7(4) . .
C1 C24 S4 C21 179.6(4) 2_666 .
C3 C4 C25 C26 94.8(5) . .
C5 C4 C25 C26 -86.1(5) . .
C4 C25 C26 C27 173.7(4) . .
C25 C26 C27 C28 178.7(4) . .
C6 C5 C29 C30 94.5(5) . .
C4 C5 C29 C30 -83.1(5) . .
C5 C29 C30 C31 -68.8(5) . .
C29 C30 C31 C32 177.3(4) . .
C9 C10 C33 C34 -91.6(5) . .
C11 C10 C33 C34 85.3(5) . .
C10 C33 C34 C35 172.6(4) . .
C33 C34 C35 C36 177.3(5) . .
C12 C11 C37 C38 2.3(6) . .
C10 C11 C37 C38 -177.3(4) . .
C11 C37 C38 C39 -179.2(4) . .
C37 C38 C39 C40 176.9(5) . .
C15 C16 C41 C42 -78.8(6) . .
C17 C16 C41 C42 104.0(5) . .
C16 C41 C42 C43 -169.6(4) . .
C41 C42 C43 C44 74.7(6) . .
C18 C17 C45 C46 113.5(5) . .
C16 C17 C45 C46 -67.1(6) . .
C17 C45 C46 C47 -52.2(6) . .
C45 C46 C47 C48 179.7(4) . .
C21 C22 C49 C50 -97.2(9) . .
C23 C22 C49 C50 86.6(9) . .
C22 C49 C50 C51 -172.3(7) . .
C49 C50 C51 C52 -89.5(10) . .
C24 C23 C53 C54 81.3(7) . .
C22 C23 C53 C54 -98.3(7) . .
C23 C53 C54 C55 178.9(5) . .
C53 C54 C55 C56 -88.3(9) . .
