#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/24/2202456.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2202456
loop_
_publ_author_name
'Bond, Andrew D.'
_publ_section_title
;
 C₆₀ thiophene disolvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1992
_journal_page_last               o1993
_journal_paper_doi               10.1107/S1600536803026321
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C60, 2C4 H4 S'
_chemical_formula_moiety         'C60, 2C4 H4 S'
_chemical_formula_sum            'C68 H8 S2'
_chemical_formula_weight         888.86
_chemical_name_common            'C60 thiophene solvate'
_chemical_name_systematic
;
fullerene thiophene disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.817(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0300(9)
_cell_length_b                   10.3536(6)
_cell_length_c                   16.7649(13)
_cell_measurement_reflns_used    6658
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      1.02
_cell_volume                     1720.4(2)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
 HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Sheldrick, 2000)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Thin-slice ω and φ 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  0.1179
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12159
_diffrn_reflns_theta_full        23.03
_diffrn_reflns_theta_max         23.03
_diffrn_reflns_theta_min         3.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sortav; Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         2372
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.232
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.064P)²+5.4P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2095
_refine_ls_wR_factor_ref         0.2271
_reflns_number_gt                1513
_reflns_number_total             2372
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cf6301.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202456
_cod_database_fobs_code          2202456
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
S1 0.4675(4) 0.1315(4) 0.8521(3) 0.0378(12) Uani d PD 0.40 A 1 S
C2S 0.4185(5) 0.0002(6) 0.8884(3) 0.0448(18) Uani d PD 0.40 A 1 C
H2S 0.3616 -0.0014 0.9287 0.054 Uiso calc PR 0.40 A 1 H
C3S 0.4648(11) -0.1095(12) 0.8569(8) 0.080 Uiso d PD 0.40 A 1 C
H3S 0.4467 -0.1960 0.8707 0.096 Uiso calc PR 0.40 A 1 H
C4S 0.5585(5) -0.0615(6) 0.7898(3) 0.0375(17) Uani d PD 0.40 A 1 C
H4S 0.6052 -0.1150 0.7572 0.045 Uiso calc PR 0.40 A 1 H
C5S 0.5557(5) 0.0696(6) 0.7903(3) 0.0361(17) Uani d PD 0.40 A 1 C
H5S 0.6026 0.1206 0.7565 0.043 Uiso calc PR 0.40 A 1 H
S3 0.4715(3) -0.1296(3) 0.8521(2) 0.0436(9) Uani d PD 0.60 B 2 S
C4S' 0.5585(5) -0.0615(6) 0.7898(3) 0.0375(17) Uani d PD 0.60 B 2 C
H4S' 0.6075 -0.1095 0.7556 0.045 Uiso calc PR 0.60 B 2 H
C5S' 0.5557(5) 0.0696(6) 0.7903(3) 0.0361(17) Uani d PD 0.60 B 2 C
H5S' 0.6001 0.1261 0.7583 0.043 Uiso calc PR 0.60 B 2 H
C1S' 0.4600(12) 0.1113(11) 0.8576(8) 0.080 Uiso d PD 0.60 B 2 C
H1S' 0.4382 0.1966 0.8721 0.096 Uiso calc PR 0.60 B 2 H
C2S' 0.4185(5) 0.0002(6) 0.8884(3) 0.0448(18) Uani d PD 0.60 B 2 C
H2S' 0.3617 -0.0007 0.9288 0.054 Uiso calc PR 0.60 B 2 H
C1 0.7058(6) 0.0451(7) 0.5887(4) 0.0395(18) Uani d . 1 . . C
C2 0.6721(6) 0.1173(7) 0.5140(4) 0.0372(18) Uani d . 1 . . C
C3 0.7511(7) 0.2341(6) 0.5212(5) 0.0397(18) Uani d . 1 . . C
C4 0.8335(7) 0.2358(6) 0.6016(4) 0.0366(17) Uani d . 1 . . C
C5 0.8058(7) 0.1189(7) 0.6432(4) 0.0356(17) Uani d . 1 . . C
C6 0.9082(7) 0.0551(7) 0.6918(4) 0.0382(18) Uani d . 1 . . C
C7 0.9172(7) -0.0830(6) 0.6912(4) 0.0345(17) Uani d . 1 . . C
C8 0.8240(7) -0.1546(7) 0.6403(4) 0.0365(17) Uani d . 1 . . C
C9 0.7145(7) -0.0889(7) 0.5875(4) 0.0421(19) Uani d . 1 . . C
C10 0.6908(6) -0.1573(7) 0.5121(5) 0.0403(18) Uani d . 1 . . C
C11 0.6592(6) -0.0882(7) 0.4395(4) 0.0341(17) Uani d . 1 . . C
C12 0.6500(6) 0.0514(7) 0.4412(4) 0.0357(17) Uani d . 1 . . C
C13 0.7061(6) 0.1029(6) 0.3724(4) 0.0324(16) Uani d . 1 . . C
C14 0.7810(7) 0.2144(7) 0.3801(4) 0.0388(18) Uani d . 1 . . C
C15 0.8036(7) 0.2816(6) 0.4556(4) 0.0358(17) Uani d . 1 . . C
C16 0.9389(8) 0.3343(6) 0.4664(5) 0.043(2) Uani d . 1 . . C
C17 1.0164(8) 0.3343(6) 0.5417(5) 0.0420(19) Uani d . 1 . . C
C18 0.9634(7) 0.2857(6) 0.6101(4) 0.0355(17) Uani d . 1 . . C
C19 1.0716(7) 0.2204(6) 0.6626(4) 0.0381(18) Uani d . 1 . . C
C20 1.0461(7) 0.1082(7) 0.7024(4) 0.0362(17) Uani d . 1 . . C
C21 1.1378(7) -0.0005(7) 0.7075(4) 0.0369(16) Uani d . 1 . . C
C22 1.0587(7) -0.1189(6) 0.6993(4) 0.0344(17) Uani d . 1 . . C
C23 1.0976(7) -0.2246(6) 0.6571(4) 0.0346(17) Uani d . 1 . . C
C24 0.9992(8) -0.2971(6) 0.6044(4) 0.0405(18) Uani d . 1 . . C
C25 0.8639(8) -0.2620(7) 0.5964(5) 0.0439(19) Uani d . 1 . . C
C26 0.7819(7) -0.2649(7) 0.5161(4) 0.0394(18) Uani d . 1 . . C
C27 0.8399(7) -0.2995(6) 0.4503(5) 0.0420(19) Uani d . 1 . . C
C28 0.8077(7) -0.2300(6) 0.3744(4) 0.0367(17) Uani d . 1 . . C
C29 0.7193(6) -0.1255(6) 0.3695(4) 0.0326(17) Uani d . 1 . . C
C30 0.7474(6) -0.0090(7) 0.3283(4) 0.0353(16) Uani d . 1 . . C
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C5S S1 C2S . . 98.0(4)
C3S C2S S1 . . 114.7(6)
C3S C2S H2S . . 122.6
S1 C2S H2S . . 122.6
C2S C3S C4S . . 106.1(8)
C2S C3S H3S . . 127.0
C4S C3S H3S . . 127.0
C5S C4S C3S . . 106.4(6)
C5S C4S H4S . . 126.8
C3S C4S H4S . . 126.8
C4S C5S S1 . . 114.8(5)
C4S C5S H5S . . 122.6
S1 C5S H5S . . 122.6
C9 C1 C2 . . 120.5(7)
C9 C1 C5 . . 119.4(7)
C2 C1 C5 . . 108.4(6)
C12 C2 C3 . . 119.9(7)
C12 C2 C1 . . 119.3(6)
C3 C2 C1 . . 107.9(6)
C15 C3 C2 . . 120.3(7)
C15 C3 C4 . . 119.8(6)
C2 C3 C4 . . 108.2(6)
C18 C4 C5 . . 120.6(6)
C18 C4 C3 . . 119.1(6)
C5 C4 C3 . . 108.1(6)
C6 C5 C4 . . 120.4(6)
C6 C5 C1 . . 119.8(6)
C4 C5 C1 . . 107.4(6)
C5 C6 C7 . . 121.1(7)
C5 C6 C20 . . 119.5(6)
C7 C6 C20 . . 108.4(6)
C8 C7 C6 . . 120.2(7)
C8 C7 C22 . . 118.7(6)
C6 C7 C22 . . 108.4(6)
C7 C8 C25 . . 121.4(6)
C7 C8 C9 . . 119.8(6)
C25 C8 C9 . . 107.1(6)
C1 C9 C10 . . 120.2(7)
C1 C9 C8 . . 119.8(7)
C10 C9 C8 . . 108.0(6)
C11 C10 C9 . . 119.7(7)
C11 C10 C26 . . 119.4(7)
C9 C10 C26 . . 108.9(6)
C10 C11 C12 . . 119.8(7)
C10 C11 C29 . . 119.9(6)
C12 C11 C29 . . 108.4(6)
C2 C12 C11 . . 120.4(7)
C2 C12 C13 . . 119.1(6)
C11 C12 C13 . . 108.4(6)
C14 C13 C12 . . 120.3(6)
C14 C13 C30 . . 121.2(6)
C12 C13 C30 . . 106.4(6)
C13 C14 C15 . . 120.1(6)
C13 C14 C23 . 3_756 120.2(6)
C15 C14 C23 . 3_756 108.3(6)
C3 C15 C14 . . 120.2(6)
C3 C15 C16 . . 120.0(6)
C14 C15 C16 . . 108.2(6)
C17 C16 C15 . . 120.1(7)
C17 C16 C24 . 3_756 119.4(7)
C15 C16 C24 . 3_756 107.7(6)
C16 C17 C18 . . 120.6(7)
C16 C17 C27 . 3_756 119.3(7)
C18 C17 C27 . 3_756 108.7(6)
C4 C18 C17 . . 120.5(7)
C4 C18 C19 . . 119.3(6)
C17 C18 C19 . . 108.3(6)
C20 C19 C28 . 3_756 119.6(6)
C20 C19 C18 . . 120.4(6)
C28 C19 C18 3_756 . 107.7(6)
C19 C20 C21 . . 121.3(6)
C19 C20 C6 . . 119.7(6)
C21 C20 C6 . . 107.0(6)
C30 C21 C20 3_756 . 118.9(6)
C30 C21 C22 3_756 . 119.8(6)
C20 C21 C22 . . 108.5(6)
C23 C22 C7 . . 120.0(6)
C23 C22 C21 . . 121.3(6)
C7 C22 C21 . . 107.7(6)
C22 C23 C24 . . 120.4(6)
C22 C23 C14 . 3_756 118.7(6)
C24 C23 C14 . 3_756 108.5(6)
C25 C24 C23 . . 119.5(7)
C25 C24 C16 . 3_756 121.1(7)
C23 C24 C16 . 3_756 107.4(6)
C24 C25 C8 . . 120.1(7)
C24 C25 C26 . . 118.9(7)
C8 C25 C26 . . 109.1(6)
C27 C26 C10 . . 120.8(7)
C27 C26 C25 . . 119.8(7)
C10 C26 C25 . . 106.8(6)
C26 C27 C28 . . 120.6(7)
C26 C27 C17 . 3_756 121.4(7)
C28 C27 C17 . 3_756 106.5(7)
C29 C28 C19 . 3_756 119.2(6)
C29 C28 C27 . . 119.4(7)
C19 C28 C27 3_756 . 108.7(6)
C28 C29 C30 . . 120.7(6)
C28 C29 C11 . . 119.8(6)
C30 C29 C11 . . 107.5(6)
C21 C30 C29 3_756 . 120.4(6)
C21 C30 C13 3_756 . 118.8(6)
C29 C30 C13 . . 109.2(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C5S . 1.596(7) ?
S1 C2S . 1.597(8) ?
C2S C3S . 1.363(13) ?
C2S H2S . 0.950 ?
C3S C4S . 1.649(17) ?
C3S H3S . 0.950 ?
C4S C5S . 1.358(9) ?
C4S H4S . 0.950 ?
C5S H5S . 0.950 ?
C1S' H1S' . 0.950 ?
C1 C9 . 1.390(10) ?
C1 C2 . 1.453(10) ?
C1 C5 . 1.464(10) ?
C2 C12 . 1.387(9) ?
C2 C3 . 1.440(10) ?
C3 C15 . 1.380(10) ?
C3 C4 . 1.469(10) ?
C4 C18 . 1.388(10) ?
C4 C5 . 1.445(10) ?
C5 C6 . 1.378(10) ?
C6 C7 . 1.432(10) ?
C6 C20 . 1.473(10) ?
C7 C8 . 1.381(9) ?
C7 C22 . 1.453(10) ?
C8 C25 . 1.425(10) ?
C8 C9 . 1.468(10) ?
C9 C10 . 1.436(10) ?
C10 C11 . 1.406(10) ?
C10 C26 . 1.436(10) ?
C11 C12 . 1.448(10) ?
C11 C29 . 1.451(10) ?
C12 C13 . 1.459(10) ?
C13 C14 . 1.373(10) ?
C13 C30 . 1.467(9) ?
C14 C15 . 1.433(10) ?
C14 C23 3_756 1.454(10) ?
C15 C16 . 1.448(10) ?
C16 C17 . 1.378(10) ?
C16 C24 3_756 1.472(10) ?
C17 C18 . 1.427(10) ?
C17 C27 3_756 1.472(10) ?
C18 C19 . 1.455(10) ?
C19 C20 . 1.382(10) ?
C19 C28 3_756 1.447(10) ?
C20 C21 . 1.448(9) ?
C21 C30 3_756 1.382(9) ?
C21 C22 . 1.455(9) ?
C22 C23 . 1.391(9) ?
C23 C24 . 1.433(10) ?
C23 C14 3_756 1.454(10) ?
C24 C25 . 1.391(10) ?
C24 C16 3_756 1.472(10) ?
C25 C26 . 1.467(10) ?
C26 C27 . 1.370(10) ?
C27 C28 . 1.454(10) ?
C27 C17 3_756 1.472(10) ?
C28 C29 . 1.393(9) ?
C28 C19 3_756 1.447(10) ?
C29 C30 . 1.439(9) ?
C30 C21 3_756 1.382(9) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C5S S1 C2S C3S . . -0.01(17)
S1 C2S C3S C4S . . -0.03(19)
C2S C3S C4S C5S . . 0.1(4)
C3S C4S C5S S1 . . -0.1(4)
C2S S1 C5S C4S . . 0.0(4)
C9 C1 C2 C12 . . -0.7(10)
C5 C1 C2 C12 . . 142.2(6)
C9 C1 C2 C3 . . -142.2(6)
C5 C1 C2 C3 . . 0.7(7)
C12 C2 C3 C15 . . 0.8(9)
C1 C2 C3 C15 . . 142.0(6)
C12 C2 C3 C4 . . -142.0(6)
C1 C2 C3 C4 . . -0.8(7)
C15 C3 C4 C18 . . 0.2(9)
C2 C3 C4 C18 . . 143.3(6)
C15 C3 C4 C5 . . -142.4(6)
C2 C3 C4 C5 . . 0.7(7)
C18 C4 C5 C6 . . -0.2(9)
C3 C4 C5 C6 . . 141.7(6)
C18 C4 C5 C1 . . -142.1(6)
C3 C4 C5 C1 . . -0.2(7)
C9 C1 C5 C6 . . 0.9(9)
C2 C1 C5 C6 . . -142.5(6)
C9 C1 C5 C4 . . 143.1(6)
C2 C1 C5 C4 . . -0.3(7)
C4 C5 C6 C7 . . -138.6(7)
C1 C5 C6 C7 . . -1.3(10)
C4 C5 C6 C20 . . 1.2(9)
C1 C5 C6 C20 . . 138.5(6)
C5 C6 C7 C8 . . 1.3(10)
C20 C6 C7 C8 . . -142.4(6)
C5 C6 C7 C22 . . 142.4(6)
C20 C6 C7 C22 . . -1.3(8)
C6 C7 C8 C25 . . 137.5(7)
C22 C7 C8 C25 . . 0.2(9)
C6 C7 C8 C9 . . -0.8(10)
C22 C7 C8 C9 . . -138.0(6)
C2 C1 C9 C10 . . 0.3(10)
C5 C1 C9 C10 . . -138.6(6)
C2 C1 C9 C8 . . 138.5(6)
C5 C1 C9 C8 . . -0.4(10)
C7 C8 C9 C1 . . 0.4(10)
C25 C8 C9 C1 . . -143.1(6)
C7 C8 C9 C10 . . 143.1(6)
C25 C8 C9 C10 . . -0.4(7)
C1 C9 C10 C11 . . 0.2(10)
C8 C9 C10 C11 . . -142.3(6)
C1 C9 C10 C26 . . 142.8(6)
C8 C9 C10 C26 . . 0.2(7)
C9 C10 C11 C12 . . -0.4(9)
C26 C10 C11 C12 . . -139.0(6)
C9 C10 C11 C29 . . 138.3(6)
C26 C10 C11 C29 . . -0.4(9)
C3 C2 C12 C11 . . 137.4(7)
C1 C2 C12 C11 . . 0.6(9)
C3 C2 C12 C13 . . -0.9(9)
C1 C2 C12 C13 . . -137.7(6)
C10 C11 C12 C2 . . 0.0(9)
C29 C11 C12 C2 . . -142.9(6)
C10 C11 C12 C13 . . 142.2(6)
C29 C11 C12 C13 . . -0.7(7)
C2 C12 C13 C14 . . 0.8(9)
C11 C12 C13 C14 . . -142.0(6)
C2 C12 C13 C30 . . 143.7(6)
C11 C12 C13 C30 . . 0.9(7)
C12 C13 C14 C15 . . -0.6(9)
C30 C13 C14 C15 . . -138.0(6)
C12 C13 C14 C23 . 3_756 138.7(6)
C30 C13 C14 C23 . 3_756 1.3(9)
C2 C3 C15 C14 . . -0.6(9)
C4 C3 C15 C14 . . 138.0(6)
C2 C3 C15 C16 . . -139.3(7)
C4 C3 C15 C16 . . -0.7(9)
C13 C14 C15 C3 . . 0.5(9)
C23 C14 C15 C3 3_756 . -143.0(6)
C13 C14 C15 C16 . . 143.5(6)
C23 C14 C15 C16 3_756 . -0.1(7)
C3 C15 C16 C17 . . 1.4(10)
C14 C15 C16 C17 . . -141.7(6)
C3 C15 C16 C24 . 3_756 142.7(6)
C14 C15 C16 C24 . 3_756 -0.4(7)
C15 C16 C17 C18 . . -1.6(10)
C24 C16 C17 C18 3_756 . -138.4(7)
C15 C16 C17 C27 . 3_756 137.9(7)
C24 C16 C17 C27 3_756 3_756 1.1(9)
C5 C4 C18 C17 . . 137.6(7)
C3 C4 C18 C17 . . -0.3(9)
C5 C4 C18 C19 . . -1.0(9)
C3 C4 C18 C19 . . -138.9(6)
C16 C17 C18 C4 . . 1.0(10)
C27 C17 C18 C4 3_756 . -142.2(6)
C16 C17 C18 C19 . . 143.6(6)
C27 C17 C18 C19 3_756 . 0.4(7)
C4 C18 C19 C20 . . 1.3(9)
C17 C18 C19 C20 . . -141.8(6)
C4 C18 C19 C28 . 3_756 143.3(6)
C17 C18 C19 C28 . 3_756 0.2(7)
C28 C19 C20 C21 3_756 . -0.2(9)
C18 C19 C20 C21 . . 137.4(6)
C28 C19 C20 C6 3_756 . -138.0(7)
C18 C19 C20 C6 . . -0.4(9)
C5 C6 C20 C19 . . -0.9(9)
C7 C6 C20 C19 . . 143.5(6)
C5 C6 C20 C21 . . -144.0(6)
C7 C6 C20 C21 . . 0.4(7)
C19 C20 C21 C30 . 3_756 -0.1(9)
C6 C20 C21 C30 . 3_756 142.3(6)
C19 C20 C21 C22 . . -141.7(6)
C6 C20 C21 C22 . . 0.7(7)
C8 C7 C22 C23 . . -0.8(9)
C6 C7 C22 C23 . . -142.6(6)
C8 C7 C22 C21 . . 143.5(6)
C6 C7 C22 C21 . . 1.7(8)
C30 C21 C22 C23 3_756 . 1.2(9)
C20 C21 C22 C23 . . 142.3(6)
C30 C21 C22 C7 3_756 . -142.7(6)
C20 C21 C22 C7 . . -1.5(7)
C7 C22 C23 C24 . . 1.1(9)
C21 C22 C23 C24 . . -138.4(6)
C7 C22 C23 C14 . 3_756 138.8(6)
C21 C22 C23 C14 . 3_756 -0.8(9)
C22 C23 C24 C25 . . -0.8(10)
C14 C23 C24 C25 3_756 . -142.2(6)
C22 C23 C24 C16 . 3_756 142.2(6)
C14 C23 C24 C16 3_756 3_756 0.8(7)
C23 C24 C25 C8 . . 0.1(10)
C16 C24 C25 C8 3_756 . -137.7(7)
C23 C24 C25 C26 . . 139.0(7)
C16 C24 C25 C26 3_756 . 1.2(10)
C7 C8 C25 C24 . . 0.1(10)
C9 C8 C25 C24 . . 142.9(6)
C7 C8 C25 C26 . . -142.4(6)
C9 C8 C25 C26 . . 0.5(7)
C11 C10 C26 C27 . . 1.0(9)
C9 C10 C26 C27 . . -141.6(6)
C11 C10 C26 C25 . . 142.7(6)
C9 C10 C26 C25 . . 0.0(7)
C24 C25 C26 C27 . . -1.2(10)
C8 C25 C26 C27 . . 141.8(7)
C24 C25 C26 C10 . . -143.3(6)
C8 C25 C26 C10 . . -0.3(7)
C10 C26 C27 C28 . . -1.5(10)
C25 C26 C27 C28 . . -138.4(7)
C10 C26 C27 C17 . 3_756 136.9(7)
C25 C26 C27 C17 . 3_756 0.0(10)
C26 C27 C28 C29 . . 1.4(9)
C17 C27 C28 C29 3_756 . -142.4(6)
C26 C27 C28 C19 . 3_756 142.9(6)
C17 C27 C28 C19 3_756 3_756 -0.9(7)
C19 C28 C29 C30 3_756 . -0.2(9)
C27 C28 C29 C30 . . 137.3(6)
C19 C28 C29 C11 3_756 . -138.3(6)
C27 C28 C29 C11 . . -0.8(9)
C10 C11 C29 C28 . . 0.3(9)
C12 C11 C29 C28 . . 143.1(6)
C10 C11 C29 C30 . . -142.6(6)
C12 C11 C29 C30 . . 0.2(7)
C28 C29 C30 C21 . 3_756 0.5(9)
C11 C29 C30 C21 . 3_756 143.1(6)
C28 C29 C30 C13 . . -142.2(6)
C11 C29 C30 C13 . . 0.4(6)
C14 C13 C30 C21 . 3_756 -1.6(9)
C12 C13 C30 C21 . 3_756 -144.2(6)
C14 C13 C30 C29 . . 141.8(6)
C12 C13 C30 C29 . . -0.8(6)
