#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/00/7110016.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_7110016
loop_
_publ_author_name
'Kamran B. Ghiassi'
'Marilyn M. Olmstead'
'Alan L. Balch'
_publ_section_title
;
 Orientational variation, solvate composition and molecular flexibility in
 well-ordered cocrystals of the fullerene C70 with
 bis(ethylenedithio)tetrathiafulvalene
;
_journal_name_full               Chem.Commun.
_journal_page_first              10721
_journal_paper_doi               10.1039/c3cc46367b
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C70, C10 H8 S8, C6 H6'
_chemical_formula_sum            'C86 H14 S8'
_chemical_formula_weight         1303.45
_chemical_name_common            'C70 ET benzene'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 106.801(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.371(5)
_cell_length_b                   13.622(4)
_cell_length_c                   21.418(6)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.9
_cell_measurement_theta_min      2.32
_cell_volume                     4852(2)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            41080
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.928
_diffrn_reflns_theta_min         1.933
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2013)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       block
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.225
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0398P)²+6.6210P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0844
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7594
_reflns_number_total             8371
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3cc46367b.txt
_cod_data_source_block           15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct Methods' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               7110016
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.852
_shelx_estimated_absorpt_t_max   0.909
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.02414(7) 1.27526(8) 0.28417(6) 0.0176(2) Uani 1 1 d . .
C2 C -0.01378(7) 1.25188(8) 0.33282(6) 0.0183(2) Uani 1 1 d . .
C3 C 0.02433(7) 1.18975(9) 0.38676(6) 0.0186(2) Uani 1 1 d . .
C4 C -0.03751(8) 1.13441(10) 0.40435(6) 0.0193(2) Uani 1 1 d . .
C5 C -0.02330(8) 1.03758(10) 0.42415(5) 0.0190(2) Uani 1 1 d . .
C6 C 0.05324(7) 0.99254(10) 0.42754(5) 0.0182(2) Uani 1 1 d . .
C7 C 0.03872(7) 0.89264(9) 0.40703(6) 0.0177(2) Uani 1 1 d . .
C8 C -0.04703(7) 0.87542(9) 0.39050(6) 0.0178(2) Uani 1 1 d . .
C9 C -0.08404(7) 0.81567(9) 0.33810(6) 0.0170(2) Uani 1 1 d . .
C10 C -0.03687(7) 0.77096(8) 0.30005(6) 0.0162(2) Uani 1 1 d . .
C11 C -0.08410(7) 0.77067(8) 0.23317(6) 0.0157(2) Uani 1 1 d . .
C12 C -0.04801(7) 0.78106(8) 0.18214(6) 0.0159(2) Uani 1 1 d . .
C13 C -0.08705(7) 0.84430(9) 0.12672(6) 0.0165(2) Uani 1 1 d . .
C14 C -0.15945(7) 0.89248(9) 0.12657(6) 0.0164(2) Uani 1 1 d . .
C15 C -0.17406(7) 0.99250(9) 0.10599(5) 0.0169(2) Uani 1 1 d . .
C16 C -0.11662(7) 1.04690(10) 0.08500(5) 0.0174(2) Uani 1 1 d . .
C17 C -0.10168(7) 1.14917(9) 0.10627(6) 0.0178(2) Uani 1 1 d . .
C18 C -0.14493(7) 1.18930(9) 0.14692(6) 0.0177(2) Uani 1 1 d . .
C19 C -0.10702(7) 1.25145(8) 0.20066(6) 0.0177(2) Uani 1 1 d . .
C20 C -0.14531(7) 1.23480(8) 0.25150(7) 0.0178(2) Uani 1 1 d . .
C21 C -0.20825(7) 1.16239(9) 0.22850(6) 0.0169(2) Uani 1 1 d . .
C22 C -0.20717(7) 1.13380(9) 0.16387(6) 0.0169(2) Uani 1 1 d . .
C23 C -0.22178(7) 1.03733(9) 0.14361(6) 0.0166(2) Uani 1 1 d . .
C24 C -0.23740(6) 0.96453(9) 0.18759(6) 0.0160(2) Uani 1 1 d . .
C25 C -0.19807(7) 0.87494(8) 0.17716(6) 0.0158(2) Uani 1 1 d . .
C26 C -0.16094(7) 0.81536(8) 0.22951(6) 0.0159(2) Uani 1 1 d . .
C27 C -0.16159(7) 0.84251(8) 0.29461(6) 0.0162(2) Uani 1 1 d . .
C28 C -0.19907(7) 0.92887(9) 0.30512(6) 0.0162(2) Uani 1 1 d . .
C29 C -0.23778(6) 0.99142(9) 0.25023(6) 0.0160(2) Uani 1 1 d . .
C30 C -0.22294(7) 1.09269(9) 0.27113(6) 0.0163(2) Uani 1 1 d . .
C31 C -0.17535(7) 1.09278(9) 0.33899(6) 0.0174(2) Uani 1 1 d . .
C32 C -0.11493(7) 1.16299(9) 0.36106(6) 0.0187(2) Uani 1 1 d . .
C33 C -0.09977(7) 1.23512(9) 0.31634(7) 0.0185(2) Uani 1 1 d . .
C34 C -0.16039(7) 0.99170(9) 0.35986(6) 0.0174(2) Uani 1 1 d . .
C35 C -0.08572(8) 0.96489(10) 0.40181(6) 0.0183(2) Uani 1 1 d . .
S1 S 0.11711(2) 0.52353(2) 0.32471(2) 0.01229(6) Uani 1 1 d . .
S2 S 0.19292(2) 0.62215(2) 0.45045(2) 0.01570(6) Uani 1 1 d . .
S3 S -0.00419(2) 0.62519(2) 0.46504(2) 0.01333(6) Uani 1 1 d . .
S4 S -0.04746(2) 0.52789(2) 0.33514(2) 0.01135(6) Uani 1 1 d . .
C36 C 0.01415(6) 0.52594(7) 0.28287(5) 0.01092(17) Uani 1 1 d . .
C37 C 0.10403(6) 0.57779(8) 0.39590(5) 0.01134(17) Uani 1 1 d . .
C38 C 0.15540(7) 0.67936(8) 0.51257(5) 0.01503(19) Uani 1 1 d . .
H38A H 0.2007 0.6885 0.5526 0.018 Uiso 1 1 calc R U
H38B H 0.1339 0.7451 0.4971 0.018 Uiso 1 1 calc R U
C39 C 0.08992(7) 0.62001(8) 0.52941(5) 0.01508(19) Uani 1 1 d . .
H39A H 0.0817 0.6458 0.5702 0.018 Uiso 1 1 calc R U
H39B H 0.1074 0.5508 0.5370 0.018 Uiso 1 1 calc R U
C40 C 0.02847(6) 0.57922(8) 0.40079(5) 0.01095(17) Uani 1 1 d . .
C41 C -0.19190(7) 1.24469(9) -0.03290(5) 0.0158(2) Uani 1 1 d . .
H41A H -0.1522 1.2411 -0.0554 0.019 Uiso 1 1 calc R U
C42 C -0.24407(7) 1.16629(9) -0.03565(5) 0.0158(2) Uani 1 1 d . .
H42A H -0.2399 1.1092 -0.0600 0.019 Uiso 1 1 calc R U
C43 C -0.30236(7) 1.17147(9) -0.00278(6) 0.0156(2) Uani 1 1 d . .
H43A H -0.3381 1.1180 -0.0047 0.019 Uiso 1 1 calc R U
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
C19 C1 C2 115.84(12) 2 .
C19 C1 C1 118.68(13) 2 2
C2 C1 C1 118.75(13) . 2
C1 C2 C3 121.37(11) . .
C1 C2 C33 121.35(12) . .
C3 C2 C33 107.88(11) . .
C17 C3 C2 121.19(11) 2 .
C17 C3 C4 121.35(12) 2 .
C2 C3 C4 108.24(11) . .
C5 C4 C3 119.68(12) . .
C5 C4 C32 120.13(12) . .
C3 C4 C32 108.35(12) . .
C4 C5 C35 120.07(12) . .
C4 C5 C6 119.91(12) . .
C35 C5 C6 108.48(11) . .
C16 C6 C7 121.16(11) 2 .
C16 C6 C5 121.50(12) 2 .
C7 C6 C5 108.08(11) . .
C13 C7 C6 121.37(11) 2 .
C13 C7 C8 121.27(12) 2 .
C6 C7 C8 107.88(11) . .
C9 C8 C35 120.12(11) . .
C9 C8 C7 119.83(11) . .
C35 C8 C7 108.53(11) . .
C8 C9 C27 120.08(11) . .
C8 C9 C10 119.88(11) . .
C27 C9 C10 108.51(11) . .
C12 C10 C11 121.34(11) 2 .
C12 C10 C9 121.43(11) 2 .
C11 C10 C9 108.13(10) . .
C12 C11 C10 121.28(10) . .
C12 C11 C26 121.53(11) . .
C10 C11 C26 107.81(10) . .
C11 C12 C10 116.13(11) . 2
C11 C12 C13 118.68(10) . .
C10 C12 C13 118.47(11) 2 .
C14 C13 C7 116.06(12) . 2
C14 C13 C12 118.47(11) . .
C7 C13 C12 118.84(11) 2 .
C13 C14 C15 121.29(11) . .
C13 C14 C25 121.60(11) . .
C15 C14 C25 107.92(10) . .
C16 C15 C14 121.14(11) . .
C16 C15 C23 121.69(12) . .
C14 C15 C23 108.00(11) . .
C6 C16 C15 116.38(12) 2 .
C6 C16 C17 118.61(11) 2 .
C15 C16 C17 118.45(11) . .
C18 C17 C3 116.09(12) . 2
C18 C17 C16 118.76(11) . .
C3 C17 C16 118.67(11) 2 .
C17 C18 C19 121.49(11) . .
C17 C18 C22 121.36(12) . .
C19 C18 C22 108.13(11) . .
C1 C19 C18 121.42(11) 2 .
C1 C19 C20 121.32(12) 2 .
C18 C19 C20 107.95(11) . .
C33 C20 C19 119.98(11) . .
C33 C20 C21 119.94(11) . .
C19 C20 C21 108.45(11) . .
C30 C21 C22 120.07(11) . .
C30 C21 C20 120.34(12) . .
C22 C21 C20 106.97(10) . .
C23 C22 C21 120.32(11) . .
C23 C22 C18 119.95(11) . .
C21 C22 C18 108.49(11) . .
C22 C23 C24 119.90(11) . .
C22 C23 C15 119.50(11) . .
C24 C23 C15 108.59(11) . .
C29 C24 C23 120.08(11) . .
C29 C24 C25 120.30(11) . .
C23 C24 C25 106.96(10) . .
C26 C25 C24 120.00(11) . .
C26 C25 C14 119.62(11) . .
C24 C25 C14 108.52(10) . .
C25 C26 C27 119.99(11) . .
C25 C26 C11 119.80(11) . .
C27 C26 C11 108.61(10) . .
C28 C27 C26 120.38(11) . .
C28 C27 C9 120.07(11) . .
C26 C27 C9 106.93(10) . .
C27 C28 C29 119.59(11) . .
C27 C28 C34 119.98(11) . .
C29 C28 C34 107.85(11) . .
C24 C29 C28 119.74(11) . .
C24 C29 C30 119.84(11) . .
C28 C29 C30 108.02(11) . .
C21 C30 C31 119.86(11) . .
C21 C30 C29 119.79(11) . .
C31 C30 C29 108.01(10) . .
C32 C31 C34 119.75(12) . .
C32 C31 C30 119.64(11) . .
C34 C31 C30 107.96(10) . .
C31 C32 C33 120.19(12) . .
C31 C32 C4 120.00(12) . .
C33 C32 C4 107.02(11) . .
C20 C33 C32 120.03(11) . .
C20 C33 C2 119.61(11) . .
C32 C33 C2 108.50(11) . .
C35 C34 C31 119.86(11) . .
C35 C34 C28 119.54(11) . .
C31 C34 C28 108.16(11) . .
C34 C35 C5 120.19(12) . .
C34 C35 C8 120.20(12) . .
C5 C35 C8 107.02(11) . .
C36 S1 C37 93.82(5) . .
C37 S2 C38 101.68(5) . .
C40 S3 C39 99.11(6) . .
C36 S4 C40 93.48(5) . .
C36 C36 S1 122.87(11) 2 .
C36 C36 S4 123.96(11) 2 .
S1 C36 S4 113.17(6) . .
C40 C37 S2 129.34(9) . .
C40 C37 S1 116.38(8) . .
S2 C37 S1 114.28(6) . .
C39 C38 S2 113.37(8) . .
C39 C38 H38A 108.9 . .
S2 C38 H38A 108.9 . .
C39 C38 H38B 108.9 . .
S2 C38 H38B 108.9 . .
H38A C38 H38B 107.7 . .
C38 C39 S3 111.79(8) . .
C38 C39 H39A 109.3 . .
S3 C39 H39A 109.3 . .
C38 C39 H39B 109.3 . .
S3 C39 H39B 109.3 . .
H39A C39 H39B 107.9 . .
C37 C40 S3 127.70(8) . .
C37 C40 S4 116.85(8) . .
S3 C40 S4 115.45(6) . .
C42 C41 C43 120.24(10) . 7_475
C42 C41 H41A 119.9 . .
C43 C41 H41A 119.9 7_475 .
C41 C42 C43 120.00(11) . .
C41 C42 H42A 120.0 . .
C43 C42 H42A 120.0 . .
C42 C43 C41 119.77(11) . 7_475
C42 C43 H43A 120.1 . .
C41 C43 H43A 120.1 7_475 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C19 1.4188(17) 2
C1 C2 1.4204(18) .
C1 C1 1.462(3) 2
C2 C3 1.4309(19) .
C2 C33 1.4503(18) .
C3 C17 1.4203(18) 2
C3 C4 1.4484(18) .
C4 C5 1.3856(19) .
C4 C32 1.4489(19) .
C5 C35 1.4440(18) .
C5 C6 1.4469(18) .
C6 C16 1.4156(17) 2
C6 C7 1.4298(19) .
C7 C13 1.4184(18) 2
C7 C8 1.4472(17) .
C8 C9 1.3849(18) .
C8 C35 1.4456(18) .
C9 C27 1.4459(17) .
C9 C10 1.4465(17) .
C10 C12 1.4191(16) 2
C10 C11 1.4303(18) .
C11 C12 1.4156(17) .
C11 C26 1.4485(16) .
C12 C10 1.4191(16) 2
C12 C13 1.4647(18) .
C13 C14 1.4178(17) .
C13 C7 1.4184(18) 2
C14 C15 1.4318(18) .
C14 C25 1.4497(17) .
C15 C16 1.4165(17) .
C15 C23 1.4476(17) .
C16 C6 1.4155(17) 2
C16 C17 1.4653(19) .
C17 C18 1.4140(18) .
C17 C3 1.4203(18) 2
C18 C19 1.4273(19) .
C18 C22 1.4489(17) .
C19 C1 1.4188(17) 2
C19 C20 1.4485(17) .
C20 C33 1.3854(19) .
C20 C21 1.4489(17) .
C21 C30 1.3909(17) .
C21 C22 1.4434(18) .
C22 C23 1.3842(18) .
C23 C24 1.4465(17) .
C24 C29 1.3926(18) .
C24 C25 1.4471(17) .
C25 C26 1.3834(17) .
C26 C27 1.4458(18) .
C27 C28 1.3940(17) .
C28 C29 1.4502(17) .
C28 C34 1.4503(18) .
C29 C30 1.4501(17) .
C30 C31 1.4497(18) .
C31 C32 1.3974(18) .
C31 C34 1.4478(18) .
C32 C33 1.4485(18) .
C34 C35 1.3962(18) .
S1 C36 1.7539(12) .
S1 C37 1.7672(11) .
S2 C37 1.7527(11) .
S2 C38 1.8175(12) .
S3 C40 1.7491(11) .
S3 C39 1.8099(12) .
S4 C36 1.7583(11) .
S4 C40 1.7702(11) .
C36 C36 1.351(2) 2
C37 C40 1.3467(15) .
C38 C39 1.5216(16) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C41 C42 1.3908(17) .
C41 C43 1.3936(17) 7_475
C41 H41A 0.9500 .
C42 C43 1.3922(16) .
C42 H42A 0.9500 .
C43 C41 1.3936(17) 7_475
C43 H43A 0.9500 .
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
C19 C1 C2 C3 -12.95(16) 2 .
C1 C1 C2 C3 137.96(10) 2 .
C19 C1 C2 C33 -155.35(11) 2 .
C1 C1 C2 C33 -4.44(13) 2 .
C1 C2 C3 C17 0.07(17) . 2
C33 C2 C3 C17 146.88(11) . 2
C1 C2 C3 C4 -147.05(11) . .
C33 C2 C3 C4 -0.24(12) . .
C17 C3 C4 C5 -4.51(17) 2 .
C2 C3 C4 C5 142.55(11) . .
C17 C3 C4 C32 -147.42(11) 2 .
C2 C3 C4 C32 -0.36(13) . .
C3 C4 C5 C35 -138.71(12) . .
C32 C4 C5 C35 -0.14(16) . .
C3 C4 C5 C6 0.37(17) . .
C32 C4 C5 C6 138.94(12) . .
C4 C5 C6 C16 4.07(17) . 2
C35 C5 C6 C16 147.37(11) . 2
C4 C5 C6 C7 -142.90(11) . .
C35 C5 C6 C7 0.40(13) . .
C16 C6 C7 C13 -0.14(17) 2 2
C5 C6 C7 C13 146.97(11) . 2
C16 C6 C7 C8 -146.82(11) 2 .
C5 C6 C7 C8 0.29(12) . .
C13 C7 C8 C9 -4.24(17) 2 .
C6 C7 C8 C9 142.48(11) . .
C13 C7 C8 C35 -147.59(11) 2 .
C6 C7 C8 C35 -0.87(12) . .
C35 C8 C9 C27 -0.12(16) . .
C7 C8 C9 C27 -139.26(11) . .
C35 C8 C9 C10 138.98(11) . .
C7 C8 C9 C10 -0.15(16) . .
C8 C9 C10 C12 4.58(16) . 2
C27 C9 C10 C12 147.89(10) . 2
C8 C9 C10 C11 -142.72(11) . .
C27 C9 C10 C11 0.59(12) . .
C12 C10 C11 C12 -0.39(15) 2 .
C9 C10 C11 C12 146.94(10) . .
C12 C10 C11 C26 -147.32(10) 2 .
C9 C10 C11 C26 0.01(12) . .
C10 C11 C12 C10 12.77(14) . 2
C26 C11 C12 C10 155.22(10) . 2
C10 C11 C12 C13 -138.09(11) . .
C26 C11 C12 C13 4.36(16) . .
C11 C12 C13 C14 0.00(15) . .
C10 C12 C13 C14 -150.19(11) 2 .
C11 C12 C13 C7 150.36(11) . 2
C10 C12 C13 C7 0.17(15) 2 2
C7 C13 C14 C15 -12.88(16) 2 .
C12 C13 C14 C15 138.29(11) . .
C7 C13 C14 C25 -155.68(10) 2 .
C12 C13 C14 C25 -4.51(16) . .
C13 C14 C15 C16 0.03(17) . .
C25 C14 C15 C16 147.26(11) . .
C13 C14 C15 C23 -147.29(11) . .
C25 C14 C15 C23 -0.06(12) . .
C14 C15 C16 C6 12.83(16) . 2
C23 C15 C16 C6 155.71(11) . 2
C14 C15 C16 C17 -138.41(11) . .
C23 C15 C16 C17 4.47(16) . .
C6 C16 C17 C18 -150.45(11) 2 .
C15 C16 C17 C18 0.15(15) . .
C6 C16 C17 C3 0.22(15) 2 2
C15 C16 C17 C3 150.82(11) . 2
C3 C17 C18 C19 -12.63(16) 2 .
C16 C17 C18 C19 138.78(11) . .
C3 C17 C18 C22 -155.83(11) 2 .
C16 C17 C18 C22 -4.42(16) . .
C17 C18 C19 C1 -0.33(17) . 2
C22 C18 C19 C1 147.11(11) . 2
C17 C18 C19 C20 -147.28(11) . .
C22 C18 C19 C20 0.16(12) . .
C1 C19 C20 C33 -4.58(16) 2 .
C18 C19 C20 C33 142.41(11) . .
C1 C19 C20 C21 -147.70(11) 2 .
C18 C19 C20 C21 -0.71(12) . .
C33 C20 C21 C30 -0.39(16) . .
C19 C20 C21 C30 142.75(11) . .
C33 C20 C21 C22 -142.16(11) . .
C19 C20 C21 C22 0.98(12) . .
C30 C21 C22 C23 0.88(16) . .
C20 C21 C22 C23 142.77(11) . .
C30 C21 C22 C18 -142.77(11) . .
C20 C21 C22 C18 -0.88(12) . .
C17 C18 C22 C23 4.14(17) . .
C19 C18 C22 C23 -143.36(11) . .
C17 C18 C22 C21 147.94(11) . .
C19 C18 C22 C21 0.45(12) . .
C21 C22 C23 C24 -0.64(16) . .
C18 C22 C23 C24 138.91(11) . .
C21 C22 C23 C15 -139.04(11) . .
C18 C22 C23 C15 0.51(16) . .
C16 C15 C23 C22 -4.85(16) . .
C14 C15 C23 C22 142.25(11) . .
C16 C15 C23 C24 -147.47(11) . .
C14 C15 C23 C24 -0.36(12) . .
C22 C23 C24 C29 0.02(16) . .
C15 C23 C24 C29 142.46(11) . .
C22 C23 C24 C25 -141.80(11) . .
C15 C23 C24 C25 0.64(12) . .
C29 C24 C25 C26 0.29(16) . .
C23 C24 C25 C26 142.01(11) . .
C29 C24 C25 C14 -142.39(11) . .
C23 C24 C25 C14 -0.67(12) . .
C13 C14 C25 C26 4.72(16) . .
C15 C14 C25 C26 -142.39(11) . .
C13 C14 C25 C24 147.56(11) . .
C15 C14 C25 C24 0.45(12) . .
C24 C25 C26 C27 0.13(16) . .
C14 C25 C26 C27 138.74(11) . .
C24 C25 C26 C11 -138.91(11) . .
C14 C25 C26 C11 -0.30(16) . .
C12 C11 C26 C25 -4.25(16) . .
C10 C11 C26 C25 142.58(11) . .
C12 C11 C26 C27 -147.44(10) . .
C10 C11 C26 C27 -0.61(12) . .
C25 C26 C27 C28 -0.38(16) . .
C11 C26 C27 C28 142.74(10) . .
C25 C26 C27 C9 -142.15(10) . .
C11 C26 C27 C9 0.97(12) . .
C8 C9 C27 C28 0.36(16) . .
C10 C9 C27 C28 -142.87(11) . .
C8 C9 C27 C26 142.27(11) . .
C10 C9 C27 C26 -0.96(12) . .
C26 C27 C28 C29 0.21(16) . .
C9 C27 C28 C29 137.04(11) . .
C26 C27 C28 C34 -137.06(11) . .
C9 C27 C28 C34 -0.23(16) . .
C23 C24 C29 C28 -137.25(11) . .
C25 C24 C29 C28 -0.46(16) . .
C23 C24 C29 C30 0.36(16) . .
C25 C24 C29 C30 137.14(11) . .
C27 C28 C29 C24 0.21(16) . .
C34 C28 C29 C24 142.08(11) . .
C27 C28 C29 C30 -141.84(11) . .
C34 C28 C29 C30 0.03(12) . .
C22 C21 C30 C31 137.18(11) . .
C20 C21 C30 C31 0.33(16) . .
C22 C21 C30 C29 -0.49(16) . .
C20 C21 C30 C29 -137.34(11) . .
C24 C29 C30 C21 -0.12(16) . .
C28 C29 C30 C21 141.88(11) . .
C24 C29 C30 C31 -142.24(11) . .
C28 C29 C30 C31 -0.23(12) . .
C21 C30 C31 C32 -0.04(16) . .
C29 C30 C31 C32 142.04(11) . .
C21 C30 C31 C34 -141.73(11) . .
C29 C30 C31 C34 0.35(12) . .
C34 C31 C32 C33 137.02(12) . .
C30 C31 C32 C33 -0.19(16) . .
C34 C31 C32 C4 0.38(16) . .
C30 C31 C32 C4 -136.84(11) . .
C5 C4 C32 C31 -0.26(17) . .
C3 C4 C32 C31 142.46(11) . .
C5 C4 C32 C33 -141.90(11) . .
C3 C4 C32 C33 0.82(12) . .
C19 C20 C33 C32 -138.78(11) . .
C21 C20 C33 C32 0.15(16) . .
C19 C20 C33 C2 -0.20(16) . .
C21 C20 C33 C2 138.73(11) . .
C31 C32 C33 C20 0.14(16) . .
C4 C32 C33 C20 141.69(11) . .
C31 C32 C33 C2 -142.52(11) . .
C4 C32 C33 C2 -0.97(12) . .
C1 C2 C33 C20 4.73(17) . .
C3 C2 C33 C20 -142.09(11) . .
C1 C2 C33 C32 147.57(11) . .
C3 C2 C33 C32 0.76(12) . .
C32 C31 C34 C35 -0.10(16) . .
C30 C31 C34 C35 141.54(11) . .
C32 C31 C34 C28 -141.97(11) . .
C30 C31 C34 C28 -0.33(12) . .
C27 C28 C34 C35 -0.14(16) . .
C29 C28 C34 C35 -141.83(11) . .
C27 C28 C34 C31 141.88(11) . .
C29 C28 C34 C31 0.19(12) . .
C31 C34 C35 C5 -0.30(16) . .
C28 C34 C35 C5 137.30(11) . .
C31 C34 C35 C8 -137.22(12) . .
C28 C34 C35 C8 0.38(16) . .
C4 C5 C35 C34 0.43(17) . .
C6 C5 C35 C34 -142.81(11) . .
C4 C5 C35 C8 142.30(11) . .
C6 C5 C35 C8 -0.93(13) . .
C9 C8 C35 C34 -0.25(16) . .
C7 C8 C35 C34 142.98(11) . .
C9 C8 C35 C5 -142.12(11) . .
C7 C8 C35 C5 1.11(12) . .
C37 S1 C36 C36 155.83(4) . 2
C37 S1 C36 S4 -24.38(7) . .
C40 S4 C36 C36 -156.16(4) . 2
C40 S4 C36 S1 24.05(7) . .
C38 S2 C37 C40 -4.26(12) . .
C38 S2 C37 S1 175.87(6) . .
C36 S1 C37 C40 15.11(9) . .
C36 S1 C37 S2 -165.01(6) . .
C37 S2 C38 C39 40.80(9) . .
S2 C38 C39 S3 -72.80(9) . .
C40 S3 C39 C38 57.70(9) . .
S2 C37 C40 S3 -1.04(16) . .
S1 C37 C40 S3 178.82(6) . .
S2 C37 C40 S4 179.51(6) . .
S1 C37 C40 S4 -0.63(12) . .
C39 S3 C40 C37 -22.03(11) . .
C39 S3 C40 S4 157.42(6) . .
C36 S4 C40 C37 -14.16(9) . .
C36 S4 C40 S3 166.32(6) . .
C43 C41 C42 C43 0.11(18) 7_475 .
C41 C42 C43 C41 -0.11(18) . 7_475
