#------------------------------------------------------------------------------
#$Date: 2019-11-22 19:17:33 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231301 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/64/4516422.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_4516422
loop_
_publ_author_name
'Katzsch, Felix'
'Gruber, Tobias'
'Weber, Edwin'
_publ_section_title
;
 Crystalline Inclusion of Wheel-and-Axle Diol Hosts Featuring
 Benzo[b]thiophene Units as a Lateral Construction Element
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5047
_journal_paper_doi               10.1021/acs.cgd.5b01034
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C40 H26 O2 S4'
_chemical_formula_sum            'C40 H26 O2 S4'
_chemical_formula_weight         666.85
_chemical_name_systematic
;
 '1,4-Bis[di(benzo[b]thien-2-yl)hydroxymethyl]benzen'
;
_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_Hall  '-P 1'
_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                110.2970(10)
_cell_angle_beta                 91.0490(10)
_cell_angle_gamma                97.3960(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2865(2)
_cell_length_b                   11.2102(3)
_cell_length_c                   14.1646(3)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.99
_cell_measurement_theta_min      2.60
_cell_volume                     1515.72(6)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30227
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  0.9690
_exptl_absorpt_correction_T_min  0.9202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         5344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0447P)²+1.2072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                4731
_reflns_number_total             5344
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            4.cif
_cod_data_source_block           feka_63_tricp
_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               4516422
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
O1 O 0.71884(12) 0.29768(12) 0.34162(10) 0.0179(3) Uani 1 1 d .
H1 H 0.6745 0.2372 0.2947 0.027 Uiso 1 1 calc R
S1 S 0.84284(5) 0.40605(4) 0.18674(3) 0.01916(12) Uani 1 1 d .
S2 S 1.04630(5) 0.14214(5) 0.36377(4) 0.02240(13) Uani 1 1 d .
C1 C 0.88988(17) 0.28674(17) 0.22773(13) 0.0150(4) Uani 1 1 d .
C2 C 0.94738(18) 0.19956(18) 0.15571(14) 0.0172(4) Uani 1 1 d .
H2A H 0.9790 0.1283 0.1653 0.021 Uiso 1 1 calc R
C3 C 0.95602(18) 0.22522(17) 0.06331(14) 0.0174(4) Uani 1 1 d .
C4 C 1.01467(19) 0.16007(19) -0.02504(14) 0.0224(4) Uani 1 1 d .
H4 H 1.0558 0.0873 -0.0295 0.027 Uiso 1 1 calc R
C5 C 1.0120(2) 0.2030(2) -0.10564(15) 0.0262(4) Uani 1 1 d .
H5 H 1.0532 0.1603 -0.1651 0.031 Uiso 1 1 calc R
C6 C 0.9494(2) 0.3083(2) -0.10053(15) 0.0262(5) Uani 1 1 d .
H6 H 0.9462 0.3346 -0.1574 0.031 Uiso 1 1 calc R
C7 C 0.89235(19) 0.3745(2) -0.01442(15) 0.0230(4) Uani 1 1 d .
H7 H 0.8496 0.4459 -0.0112 0.028 Uiso 1 1 calc R
C8 C 0.89884(18) 0.33412(18) 0.06826(14) 0.0179(4) Uani 1 1 d .
C9 C 0.88482(18) 0.16455(18) 0.34514(13) 0.0175(2) Uani 1 1 d .
C10 C 0.79335(19) 0.06064(17) 0.34311(13) 0.0175(2) Uani 1 1 d .
H10 H 0.7009 0.0566 0.3343 0.021 Uiso 1 1 calc R
C11 C 0.85771(18) -0.03993(18) 0.35610(13) 0.0175(2) Uani 1 1 d .
C12 C 0.7997(2) -0.1590(2) 0.35780(16) 0.0290(5) Uani 1 1 d .
H12 H 0.7068 -0.1808 0.3515 0.035 Uiso 1 1 calc R
C13 C 0.8785(3) -0.2441(2) 0.36869(17) 0.0353(5) Uani 1 1 d .
H13 H 0.8394 -0.3253 0.3693 0.042 Uiso 1 1 calc R
C14 C 1.0148(3) -0.2131(2) 0.37880(16) 0.0346(6) Uani 1 1 d .
H14 H 1.0671 -0.2739 0.3858 0.042 Uiso 1 1 calc R
C15 C 1.0755(2) -0.0952(2) 0.37891(15) 0.0279(5) Uani 1 1 d .
H15 H 1.1685 -0.0738 0.3865 0.033 Uiso 1 1 calc R
C16 C 0.99514(19) -0.00922(18) 0.36751(13) 0.0195(4) Uani 1 1 d .
C17 C 0.85586(17) 0.28775(17) 0.33185(13) 0.0152(4) Uani 1 1 d .
C18 C 0.92985(17) 0.40251(17) 0.41762(13) 0.0150(4) Uani 1 1 d .
C19 C 1.05541(18) 0.45792(17) 0.40774(14) 0.0166(4) Uani 1 1 d .
H19 H 1.0939 0.4294 0.3447 0.020 Uiso 1 1 calc R
C20 C 1.12487(18) 0.55474(17) 0.48955(14) 0.0160(4) Uani 1 1 d .
H20 H 1.2105 0.5921 0.4820 0.019 Uiso 1 1 calc R
O2 O 0.22022(12) 0.41312(13) 0.13636(10) 0.0202(3) Uani 1 1 d .
H2 H 0.1901 0.3502 0.0847 0.030 Uiso 1 1 calc R
S3 S 0.27261(5) 0.17490(5) 0.16445(4) 0.02519(13) Uani 1 1 d .
S4 S 0.33316(5) 0.65505(5) 0.29288(4) 0.02009(12) Uani 1 1 d .
C21 C 0.39167(18) 0.28430(18) 0.14069(14) 0.0172(4) Uani 1 1 d .
C22 C 0.51123(19) 0.24016(17) 0.12101(13) 0.0176(4) Uani 1 1 d .
H22 H 0.5865 0.2866 0.1054 0.021 Uiso 1 1 calc R
C23 C 0.50616(19) 0.11328(18) 0.12751(13) 0.0185(4) Uani 1 1 d .
C24 C 0.6070(2) 0.03751(19) 0.11345(15) 0.0238(4) Uani 1 1 d .
H24 H 0.6914 0.0679 0.0977 0.029 Uiso 1 1 calc R
C25 C 0.5829(2) -0.0812(2) 0.12265(16) 0.0283(5) Uani 1 1 d .
H25 H 0.6517 -0.1322 0.1143 0.034 Uiso 1 1 calc R
C26 C 0.4593(2) -0.1277(2) 0.14397(16) 0.0312(5) Uani 1 1 d .
H26 H 0.4448 -0.2104 0.1495 0.037 Uiso 1 1 calc R
C27 C 0.3573(2) -0.0559(2) 0.15724(16) 0.0299(5) Uani 1 1 d .
H27 H 0.2726 -0.0884 0.1709 0.036 Uiso 1 1 calc R
C28 C 0.38226(19) 0.06623(19) 0.14989(14) 0.0213(4) Uani 1 1 d .
C29 C 0.39739(18) 0.51032(18) 0.25577(14) 0.0172(4) Uani 1 1 d .
C30 C 0.48729(18) 0.50545(18) 0.32479(14) 0.0186(4) Uani 1 1 d .
H30 H 0.5309 0.4331 0.3166 0.022 Uiso 1 1 calc R
C31 C 0.50981(18) 0.62150(18) 0.41182(14) 0.0183(4) Uani 1 1 d .
C32 C 0.59543(19) 0.6516(2) 0.49748(15) 0.0233(4) Uani 1 1 d .
H32 H 0.6483 0.5910 0.5039 0.028 Uiso 1 1 calc R
C33 C 0.60174(19) 0.7706(2) 0.57226(15) 0.0258(4) Uani 1 1 d .
H33 H 0.6595 0.7915 0.6306 0.031 Uiso 1 1 calc R
C34 C 0.5252(2) 0.8605(2) 0.56390(16) 0.0265(5) Uani 1 1 d .
H34 H 0.5321 0.9421 0.6163 0.032 Uiso 1 1 calc R
C35 C 0.4390(2) 0.83299(19) 0.48046(15) 0.0239(4) Uani 1 1 d .
H35 H 0.3859 0.8940 0.4752 0.029 Uiso 1 1 calc R
C36 C 0.43262(18) 0.71364(19) 0.40473(14) 0.0192(4) Uani 1 1 d .
C37 C 0.35909(17) 0.41587(18) 0.15021(14) 0.0168(4) Uani 1 1 d .
C38 C 0.43256(17) 0.46195(17) 0.07258(14) 0.0155(4) Uani 1 1 d .
C39 C 0.55568(18) 0.53656(18) 0.09712(14) 0.0180(4) Uani 1 1 d .
H39 H 0.5949 0.5619 0.1637 0.022 Uiso 1 1 calc R
C40 C 0.62182(18) 0.57437(17) 0.02553(14) 0.0172(4) Uani 1 1 d .
H40 H 0.7056 0.6259 0.0438 0.021 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'
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_
_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
C17 O1 H1 109.5 . .
C8 S1 C1 91.42(9) . .
C16 S2 C9 91.38(9) . .
C2 C1 C17 128.81(17) . .
C2 C1 S1 112.15(14) . .
C17 C1 S1 118.92(13) . .
C1 C2 C3 113.38(17) . .
C1 C2 H2A 123.3 . .
C3 C2 H2A 123.3 . .
C8 C3 C4 118.87(17) . .
C8 C3 C2 111.79(16) . .
C4 C3 C2 129.32(18) . .
C5 C4 C3 119.34(19) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C4 C5 C6 120.73(19) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C7 C6 C5 121.00(18) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C6 C7 C8 118.37(19) . .
C6 C7 H7 120.8 . .
C8 C7 H7 120.8 . .
C7 C8 C3 121.59(18) . .
C7 C8 S1 127.21(16) . .
C3 C8 S1 111.20(14) . .
C10 C9 C17 126.72(16) . .
C10 C9 S2 113.08(14) . .
C17 C9 S2 120.19(14) . .
C9 C10 C11 110.88(17) . .
C9 C10 H10 124.6 . .
C11 C10 H10 124.6 . .
C12 C11 C16 119.18(18) . .
C12 C11 C10 127.90(19) . .
C16 C11 C10 112.92(17) . .
C13 C12 C11 119.3(2) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C12 C13 C14 121.0(2) . .
C12 C13 H13 119.5 . .
C14 C13 H13 119.5 . .
C15 C14 C13 121.2(2) . .
C15 C14 H14 119.4 . .
C13 C14 H14 119.4 . .
C14 C15 C16 117.6(2) . .
C14 C15 H15 121.2 . .
C16 C15 H15 121.2 . .
C15 C16 C11 121.71(19) . .
C15 C16 S2 126.57(17) . .
C11 C16 S2 111.72(14) . .
O1 C17 C1 108.40(14) . .
O1 C17 C9 109.81(14) . .
C1 C17 C9 110.10(14) . .
O1 C17 C18 106.37(14) . .
C1 C17 C18 113.36(15) . .
C9 C17 C18 108.70(14) . .
C20 C18 C19 119.09(17) 2_766 .
C20 C18 C17 119.18(16) 2_766 .
C19 C18 C17 121.49(16) . .
C20 C19 C18 120.31(17) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C19 C20 C18 120.60(17) . 2_766
C19 C20 H20 119.7 . .
C18 C20 H20 119.7 2_766 .
C37 O2 H2 109.5 . .
C28 S3 C21 91.38(9) . .
C36 S4 C29 91.18(9) . .
C22 C21 C37 127.46(16) . .
C22 C21 S3 113.30(14) . .
C37 C21 S3 119.09(13) . .
C21 C22 C23 110.79(17) . .
C21 C22 H22 124.6 . .
C23 C22 H22 124.6 . .
C24 C23 C28 119.37(18) . .
C24 C23 C22 127.91(18) . .
C28 C23 C22 112.71(17) . .
C25 C24 C23 119.3(2) . .
C25 C24 H24 120.3 . .
C23 C24 H24 120.3 . .
C24 C25 C26 120.9(2) . .
C24 C25 H25 119.5 . .
C26 C25 H25 119.5 . .
C27 C26 C25 121.1(2) . .
C27 C26 H26 119.4 . .
C25 C26 H26 119.4 . .
C26 C27 C28 118.0(2) . .
C26 C27 H27 121.0 . .
C28 C27 H27 121.0 . .
C23 C28 C27 121.14(19) . .
C23 C28 S3 111.80(14) . .
C27 C28 S3 127.06(17) . .
C30 C29 C37 128.81(17) . .
C30 C29 S4 112.97(14) . .
C37 C29 S4 117.83(13) . .
C29 C30 C31 112.76(17) . .
C29 C30 H30 123.6 . .
C31 C30 H30 123.6 . .
C32 C31 C36 119.03(18) . .
C32 C31 C30 128.93(18) . .
C36 C31 C30 112.03(17) . .
C33 C32 C31 118.98(19) . .
C33 C32 H32 120.5 . .
C31 C32 H32 120.5 . .
C32 C33 C34 121.24(19) . .
C32 C33 H33 119.4 . .
C34 C33 H33 119.4 . .
C35 C34 C33 121.02(19) . .
C35 C34 H34 119.5 . .
C33 C34 H34 119.5 . .
C34 C35 C36 118.03(19) . .
C34 C35 H35 121.0 . .
C36 C35 H35 121.0 . .
C35 C36 C31 121.70(18) . .
C35 C36 S4 127.25(15) . .
C31 C36 S4 111.04(14) . .
O2 C37 C29 105.09(14) . .
O2 C37 C21 111.07(15) . .
C29 C37 C21 110.33(15) . .
O2 C37 C38 110.82(14) . .
C29 C37 C38 110.25(15) . .
C21 C37 C38 109.24(15) . .
C40 C38 C39 118.35(17) 2_665 .
C40 C38 C37 120.12(16) 2_665 .
C39 C38 C37 121.50(16) . .
C40 C39 C38 120.70(17) . .
C40 C39 H39 119.7 . .
C38 C39 H39 119.7 . .
C39 C40 C38 120.95(17) . 2_665
C39 C40 H40 119.5 . .
C38 C40 H40 119.5 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C17 1.433(2) .
O1 H1 0.8400 .
S1 C8 1.7363(19) .
S1 C1 1.7478(18) .
S2 C16 1.730(2) .
S2 C9 1.7405(19) .
C1 C2 1.351(3) .
C1 C17 1.519(3) .
C2 C3 1.436(3) .
C2 H2A 0.9500 .
C3 C8 1.403(3) .
C3 C4 1.404(3) .
C4 C5 1.385(3) .
C4 H4 0.9500 .
C5 C6 1.397(3) .
C5 H5 0.9500 .
C6 C7 1.376(3) .
C6 H6 0.9500 .
C7 C8 1.398(3) .
C7 H7 0.9500 .
C9 C10 1.392(3) .
C9 C17 1.522(2) .
C10 C11 1.440(3) .
C10 H10 0.9500 .
C11 C12 1.398(3) .
C11 C16 1.404(3) .
C12 C13 1.374(3) .
C12 H12 0.9500 .
C13 C14 1.392(4) .
C13 H13 0.9500 .
C14 C15 1.386(3) .
C14 H14 0.9500 .
C15 C16 1.396(3) .
C15 H15 0.9500 .
C17 C18 1.530(2) .
C18 C20 1.391(3) 2_766
C18 C19 1.391(3) .
C19 C20 1.389(3) .
C19 H19 0.9500 .
C20 C18 1.391(3) 2_766
C20 H20 0.9500 .
O2 C37 1.433(2) .
O2 H2 0.8400 .
S3 C28 1.728(2) .
S3 C21 1.7412(19) .
S4 C36 1.7419(19) .
S4 C29 1.7441(19) .
C21 C22 1.382(3) .
C21 C37 1.516(3) .
C22 C23 1.451(3) .
C22 H22 0.9500 .
C23 C24 1.398(3) .
C23 C28 1.400(3) .
C24 C25 1.373(3) .
C24 H24 0.9500 .
C25 C26 1.390(3) .
C25 H25 0.9500 .
C26 C27 1.380(3) .
C26 H26 0.9500 .
C27 C28 1.400(3) .
C27 H27 0.9500 .
C29 C30 1.353(3) .
C29 C37 1.512(3) .
C30 C31 1.437(3) .
C30 H30 0.9500 .
C31 C32 1.401(3) .
C31 C36 1.410(3) .
C32 C33 1.378(3) .
C32 H32 0.9500 .
C33 C34 1.391(3) .
C33 H33 0.9500 .
C34 C35 1.384(3) .
C34 H34 0.9500 .
C35 C36 1.387(3) .
C35 H35 0.9500 .
C37 C38 1.540(2) .
C38 C40 1.389(3) 2_665
C38 C39 1.391(3) .
C39 C40 1.386(3) .
C39 H39 0.9500 .
C40 C38 1.389(3) 2_665
C40 H40 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C30 H30 O1 0.95 2.70 3.598(2) 158.6 .
C2 H2A S2 0.95 2.83 3.3926(19) 118.9 .
C22 H22 S1 0.95 2.83 3.607(2) 140.2 .
C33 H33 S3 0.95 2.86 3.740(2) 155.4 2_666
O1 H1 Cg9 0.84 2.66 3.4828(13) 166.9 .
O2 H2 Cg1 0.84 2.70 3.3389(13) 134.6 1_455
C5 H5 Cg2 0.95 2.77 3.577(2) 143.1 2_755
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
C8 S1 C1 C2 1.35(14) . .
C8 S1 C1 C17 -175.04(14) . .
C17 C1 C2 C3 175.87(17) . .
S1 C1 C2 C3 -0.1(2) . .
C1 C2 C3 C8 -1.7(2) . .
C1 C2 C3 C4 176.48(18) . .
C8 C3 C4 C5 -1.5(3) . .
C2 C3 C4 C5 -179.50(18) . .
C3 C4 C5 C6 -1.3(3) . .
C4 C5 C6 C7 2.0(3) . .
C5 C6 C7 C8 0.2(3) . .
C6 C7 C8 C3 -3.1(3) . .
C6 C7 C8 S1 176.28(15) . .
C4 C3 C8 C7 3.7(3) . .
C2 C3 C8 C7 -177.91(17) . .
C4 C3 C8 S1 -175.73(14) . .
C2 C3 C8 S1 2.6(2) . .
C1 S1 C8 C7 178.31(18) . .
C1 S1 C8 C3 -2.27(14) . .
C16 S2 C9 C10 0.83(14) . .
C16 S2 C9 C17 -178.48(14) . .
C17 C9 C10 C11 178.64(16) . .
S2 C9 C10 C11 -0.62(19) . .
C9 C10 C11 C12 -179.63(18) . .
C9 C10 C11 C16 0.0(2) . .
C16 C11 C12 C13 -1.2(3) . .
C10 C11 C12 C13 178.41(19) . .
C11 C12 C13 C14 0.5(3) . .
C12 C13 C14 C15 0.4(3) . .
C13 C14 C15 C16 -0.6(3) . .
C14 C15 C16 C11 -0.1(3) . .
C14 C15 C16 S2 -179.25(15) . .
C12 C11 C16 C15 1.0(3) . .
C10 C11 C16 C15 -178.64(17) . .
C12 C11 C16 S2 -179.72(15) . .
C10 C11 C16 S2 0.6(2) . .
C9 S2 C16 C15 178.40(18) . .
C9 S2 C16 C11 -0.81(14) . .
C2 C1 C17 O1 -125.32(19) . .
S1 C1 C17 O1 50.38(18) . .
C2 C1 C17 C9 -5.2(3) . .
S1 C1 C17 C9 170.52(12) . .
C2 C1 C17 C18 116.8(2) . .
S1 C1 C17 C18 -67.47(18) . .
C10 C9 C17 O1 14.4(2) . .
S2 C9 C17 O1 -166.43(12) . .
C10 C9 C17 C1 -104.9(2) . .
S2 C9 C17 C1 74.28(17) . .
C10 C9 C17 C18 130.35(18) . .
S2 C9 C17 C18 -50.45(19) . .
O1 C17 C18 C20 35.5(2) . 2_766
C1 C17 C18 C20 154.57(16) . 2_766
C9 C17 C18 C20 -82.65(19) . 2_766
O1 C17 C18 C19 -150.12(16) . .
C1 C17 C18 C19 -31.1(2) . .
C9 C17 C18 C19 91.7(2) . .
C20 C18 C19 C20 -0.1(3) 2_766 .
C17 C18 C19 C20 -174.45(16) . .
C18 C19 C20 C18 0.1(3) . 2_766
C28 S3 C21 C22 0.68(15) . .
C28 S3 C21 C37 -175.28(15) . .
C37 C21 C22 C23 174.40(17) . .
S3 C21 C22 C23 -1.2(2) . .
C21 C22 C23 C24 -179.45(18) . .
C21 C22 C23 C28 1.2(2) . .
C28 C23 C24 C25 -0.5(3) . .
C22 C23 C24 C25 -179.87(18) . .
C23 C24 C25 C26 1.1(3) . .
C24 C25 C26 C27 -0.5(3) . .
C25 C26 C27 C28 -0.8(3) . .
C24 C23 C28 C27 -0.8(3) . .
C22 C23 C28 C27 178.68(18) . .
C24 C23 C28 S3 179.89(14) . .
C22 C23 C28 S3 -0.7(2) . .
C26 C27 C28 C23 1.4(3) . .
C26 C27 C28 S3 -179.35(16) . .
C21 S3 C28 C23 0.01(15) . .
C21 S3 C28 C27 -179.29(19) . .
C36 S4 C29 C30 1.06(15) . .
C36 S4 C29 C37 -172.43(15) . .
C37 C29 C30 C31 171.84(17) . .
S4 C29 C30 C31 -0.8(2) . .
C29 C30 C31 C32 -179.65(19) . .
C29 C30 C31 C36 -0.1(2) . .
C36 C31 C32 C33 -0.1(3) . .
C30 C31 C32 C33 179.50(19) . .
C31 C32 C33 C34 -0.1(3) . .
C32 C33 C34 C35 0.6(3) . .
C33 C34 C35 C36 -0.9(3) . .
C34 C35 C36 C31 0.7(3) . .
C34 C35 C36 S4 179.86(15) . .
C32 C31 C36 C35 -0.2(3) . .
C30 C31 C36 C35 -179.84(17) . .
C32 C31 C36 S4 -179.52(14) . .
C30 C31 C36 S4 0.8(2) . .
C29 S4 C36 C35 179.67(19) . .
C29 S4 C36 C31 -1.06(14) . .
C30 C29 C37 O2 143.02(19) . .
S4 C29 C37 O2 -44.68(18) . .
C30 C29 C37 C21 23.2(3) . .
S4 C29 C37 C21 -164.48(13) . .
C30 C29 C37 C38 -97.5(2) . .
S4 C29 C37 C38 74.78(17) . .
C22 C21 C37 O2 160.16(17) . .
S3 C21 C37 O2 -24.5(2) . .
C22 C21 C37 C29 -83.7(2) . .
S3 C21 C37 C29 91.61(17) . .
C22 C21 C37 C38 37.6(2) . .
S3 C21 C37 C38 -147.05(13) . .
O2 C37 C38 C40 -37.3(2) . 2_665
C29 C37 C38 C40 -153.18(16) . 2_665
C21 C37 C38 C40 85.4(2) . 2_665
O2 C37 C38 C39 144.92(17) . .
C29 C37 C38 C39 29.0(2) . .
C21 C37 C38 C39 -92.4(2) . .
C40 C38 C39 C40 0.5(3) 2_665 .
C37 C38 C39 C40 178.32(16) . .
C38 C39 C40 C38 -0.5(3) . 2_665
