#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/86/1518662.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_1518662
loop_
_publ_author_name
'Chou, Chih-Ming'
'Nobusue, Shunpei'
'Saito, Shohei'
'Inoue, Daishi'
'Hashizume, Daisuke'
'Yamaguchi, Shigehiro'
_publ_section_title
;
 Highly bent crystals formed by restrained π-stacked columns connected
 via alkylene linkers with variable conformations
;
_journal_issue                   4
_journal_name_full               'Chem. Sci.'
_journal_page_first              2354
_journal_paper_doi               10.1039/C4SC03849E
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C65 H50 S4'
_chemical_formula_sum            'C65 H50 S4'
_chemical_formula_weight         959.29
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-07-15 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.501(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.100(2)
_cell_length_b                   5.1652(4)
_cell_length_c                   25.159(3)
_cell_measurement_reflns_used    3566
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.0
_cell_volume                     2462.2(4)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b25 (Rigaku, 2013)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b25 (Rigaku, 2013)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b25 (Rigaku, 2013)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
RIGAKU diffractometer with FR-X generator, VariMax optics, and PILATUS 200K photon counting detector
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19519
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.048
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (RIGAKU 1995)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4306
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0415
_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+1.8703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1060
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3894
_reflns_number_total             4306
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4sc03849e2.cif
_cod_data_source_block           compound_1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 1518661--1518665.cif.
;
_cod_database_code               1518662
#BEGIN Tags that were not found in dictionaries:
_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   0.954
_shelx_estimated_absorpt_t_max   0.993
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.72480(9) 0.2117(3) 0.41640(7) 0.0266(4) Uani 1 1 d . . . . .
C2 C 0.65759(9) 0.1641(4) 0.42113(7) 0.0285(4) Uani 1 1 d . . . . .
C3 C 0.63176(10) 0.3126(4) 0.45793(8) 0.0340(4) Uani 1 1 d . . . . .
H1 H 0.6593 0.4522 0.4785 0.041 Uiso 1 1 calc R U . . .
C4 C 0.56829(11) 0.2579(4) 0.46408(9) 0.0419(5) Uani 1 1 d . . . . .
H2 H 0.5521 0.3589 0.4889 0.050 Uiso 1 1 calc R U . . .
C5 C 0.52660(11) 0.0515(5) 0.43371(10) 0.0447(5) Uani 1 1 d . . . . .
H3 H 0.4831 0.0114 0.4389 0.054 Uiso 1 1 calc R U . . .
C6 C 0.54845(10) -0.0901(4) 0.39703(9) 0.0399(5) Uani 1 1 d . . . . .
H4 H 0.5192 -0.2254 0.3762 0.048 Uiso 1 1 calc R U . . .
C7 C 0.61421(9) -0.0402(4) 0.38906(8) 0.0306(4) Uani 1 1 d . . . . .
C8 C 0.63773(10) -0.1862(4) 0.35118(7) 0.0316(4) Uani 1 1 d . . . . .
C9 C 0.70465(10) -0.1369(4) 0.34595(7) 0.0294(4) Uani 1 1 d . . . . .
C10 C 0.73035(11) -0.2846(4) 0.30899(7) 0.0354(5) Uani 1 1 d . . . . .
H5 H 0.7016 -0.4177 0.2868 0.042 Uiso 1 1 calc R U . . .
C11 C 0.79490(12) -0.2394(4) 0.30477(8) 0.0386(5) Uani 1 1 d . . . . .
H6 H 0.8110 -0.3415 0.2801 0.046 Uiso 1 1 calc R U . . .
C12 C 0.83844(11) -0.0400(4) 0.33717(8) 0.0360(5) Uani 1 1 d . . . . .
H7 H 0.8833 -0.0074 0.3337 0.043 Uiso 1 1 calc R U . . .
C13 C 0.81609(10) 0.1047(4) 0.37313(7) 0.0305(4) Uani 1 1 d . . . . .
H8 H 0.8460 0.2366 0.3948 0.037 Uiso 1 1 calc R U . . .
C14 C 0.74879(9) 0.0628(3) 0.37906(7) 0.0268(4) Uani 1 1 d . . . . .
C15 C 0.76959(9) 0.4057(3) 0.45056(7) 0.0266(4) Uani 1 1 d . . . . .
C16 C 0.80846(9) 0.5623(3) 0.48071(7) 0.0274(4) Uani 1 1 d . . . . .
C17 C 0.85347(9) 0.7481(3) 0.51632(7) 0.0269(4) Uani 1 1 d . . . . .
C18 C 0.83607(10) 0.9262(3) 0.55030(7) 0.0299(4) Uani 1 1 d . . . . .
C19 C 0.89432(12) 1.0860(4) 0.57897(8) 0.0388(5) Uani 1 1 d . . . . .
H9 H 0.8921 1.2198 0.6042 0.047 Uiso 1 1 calc R U . . .
C20 C 0.95330(11) 1.0295(4) 0.56690(8) 0.0417(5) Uani 1 1 d . . . . .
H10 H 0.9967 1.1193 0.5824 0.050 Uiso 1 1 calc R U . . .
S1 S 0.94079(3) 0.77751(11) 0.52037(2) 0.03863(16) Uani 1 1 d . . . . .
C21 C 0.59366(11) -0.3837(4) 0.31744(8) 0.0377(5) Uani 1 1 d . . . . .
C22 C 0.55585(12) -0.5435(4) 0.28743(8) 0.0421(5) Uani 1 1 d . . . . .
C23 C 0.50871(11) -0.7265(4) 0.25268(8) 0.0356(5) Uani 1 1 d . . . . .
C24 C 0.44004(12) -0.7679(4) 0.24905(9) 0.0424(5) Uani 1 1 d . . . . .
C25 C 0.40964(12) -0.9713(4) 0.21118(9) 0.0469(6) Uani 1 1 d . . . . .
H11 H 0.3624 -1.0282 0.2037 0.056 Uiso 1 1 calc R U . . .
C26 C 0.45291(12) -1.0772(4) 0.18667(8) 0.0439(5) Uani 1 1 d . . . . .
H12 H 0.4400 -1.2149 0.1601 0.053 Uiso 1 1 calc R U . . .
S2 S 0.53369(3) -0.93504(11) 0.20889(2) 0.04274(16) Uani 1 1 d . . . . .
C1A C 0.7693(10) 0.954(4) 0.5545(8) 0.032(3) Uani 0.5 1 d . U P A 1
H13 H 0.7341 0.9350 0.5163 0.038 Uiso 0.5 1 calc R U P A 1
H14 H 0.7650 1.1322 0.5674 0.038 Uiso 0.5 1 calc R U P A 1
C2A C 0.7481(8) 0.754(3) 0.5964(6) 0.035(2) Uani 0.5 1 d . U P A 1
H15 H 0.7625 0.5777 0.5889 0.042 Uiso 0.5 1 calc R U P A 1
H16 H 0.7768 0.7986 0.6356 0.042 Uiso 0.5 1 calc R U P A 1
C3A C 0.6705(3) 0.7400(11) 0.5933(2) 0.0344(11) Uani 0.5 1 d . U P A 1
H17 H 0.6601 0.8948 0.6123 0.041 Uiso 0.5 1 calc R U P A 1
H18 H 0.6404 0.7491 0.5531 0.041 Uiso 0.5 1 calc R U P A 1
C4A C 0.6501(2) 0.5064(9) 0.61866(17) 0.0387(9) Uani 0.5 1 d . U P A 1
H19 H 0.6598 0.3525 0.5990 0.046 Uiso 0.5 1 calc R U P A 1
H20 H 0.5984 0.5129 0.6108 0.046 Uiso 0.5 1 calc R U P A 1
C5A C 0.6853(2) 0.4655(10) 0.68140(19) 0.0444(10) Uani 0.5 1 d . U P A 1
H21 H 0.7369 0.4848 0.6907 0.053 Uiso 0.5 1 calc R U P A 1
H22 H 0.6760 0.2860 0.6909 0.053 Uiso 0.5 1 calc R U P A 1
C6A C 0.6607(2) 0.6508(9) 0.71775(16) 0.0374(9) Uani 0.5 1 d . U P A 1
H23 H 0.6709 0.8303 0.7091 0.045 Uiso 0.5 1 calc R U P A 1
H24 H 0.6879 0.6172 0.7579 0.045 Uiso 0.5 1 calc R U P A 1
C7A C 0.5818(3) 0.6268(10) 0.7090(2) 0.0316(11) Uani 0.5 1 d . U P A 1
H25 H 0.5546 0.6927 0.6710 0.038 Uiso 0.5 1 calc R U P A 1
H26 H 0.5700 0.4414 0.7103 0.038 Uiso 0.5 1 calc R U P A 1
C1B C 0.7595(10) 0.933(4) 0.5570(9) 0.035(3) Uani 0.5 1 d . U P A 2
H27 H 0.7459 1.1141 0.5610 0.042 Uiso 0.5 1 calc R U P A 2
H28 H 0.7241 0.8590 0.5228 0.042 Uiso 0.5 1 calc R U P A 2
C2B C 0.7601(8) 0.787(4) 0.6052(6) 0.043(3) Uani 0.5 1 d . U P A 2
H29 H 0.7986 0.8488 0.6389 0.051 Uiso 0.5 1 calc R U P A 2
H30 H 0.7681 0.6018 0.5995 0.051 Uiso 0.5 1 calc R U P A 2
C3B C 0.6907(4) 0.8227(18) 0.6132(3) 0.0669(18) Uani 0.5 1 d . U P A 2
H31 H 0.6529 0.7679 0.5784 0.080 Uiso 0.5 1 calc R U P A 2
H32 H 0.6838 1.0090 0.6190 0.080 Uiso 0.5 1 calc R U P A 2
C4B C 0.6833(3) 0.6697(13) 0.6634(2) 0.0638(14) Uani 0.5 1 d . U P A 2
H33 H 0.6748 0.4853 0.6525 0.077 Uiso 0.5 1 calc R U P A 2
H34 H 0.7283 0.6805 0.6952 0.077 Uiso 0.5 1 calc R U P A 2
C5B C 0.6257(3) 0.7628(15) 0.6825(2) 0.0755(16) Uani 0.5 1 d . U P A 2
H35 H 0.5817 0.7696 0.6495 0.091 Uiso 0.5 1 calc R U P A 2
H36 H 0.6368 0.9418 0.6967 0.091 Uiso 0.5 1 calc R U P A 2
C6B C 0.6118(3) 0.6015(15) 0.7281(3) 0.0542(16) Uani 0.5 1 d . U P A 2
H37 H 0.6565 0.5654 0.7590 0.065 Uiso 0.5 1 calc R U P A 2
H38 H 0.5896 0.4347 0.7125 0.065 Uiso 0.5 1 calc R U P A 2
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 C14 120.43(16) . .
C2 C1 C15 119.92(17) . .
C14 C1 C15 119.62(16) . .
C1 C2 C3 121.66(17) . .
C1 C2 C7 119.89(18) . .
C3 C2 C7 118.44(17) . .
C4 C3 C2 121.23(19) . .
C4 C3 H1 119.4 . .
C2 C3 H1 119.4 . .
C3 C4 C5 120.2(2) . .
C3 C4 H2 119.9 . .
C5 C4 H2 119.9 . .
C6 C5 C4 120.3(2) . .
C6 C5 H3 119.8 . .
C4 C5 H3 119.8 . .
C5 C6 C7 121.54(19) . .
C5 C6 H4 119.2 . .
C7 C6 H4 119.2 . .
C8 C7 C6 122.18(18) . .
C8 C7 C2 119.63(17) . .
C6 C7 C2 118.18(19) . .
C7 C8 C9 120.51(16) . .
C7 C8 C21 120.03(18) . .
C9 C8 C21 119.46(19) . .
C8 C9 C10 121.73(17) . .
C8 C9 C14 119.86(18) . .
C10 C9 C14 118.40(18) . .
C11 C10 C9 121.52(18) . .
C11 C10 H5 119.2 . .
C9 C10 H5 119.2 . .
C10 C11 C12 120.15(19) . .
C10 C11 H6 119.9 . .
C12 C11 H6 119.9 . .
C13 C12 C11 120.23(19) . .
C13 C12 H7 119.9 . .
C11 C12 H7 119.9 . .
C12 C13 C14 121.45(17) . .
C12 C13 H8 119.3 . .
C14 C13 H8 119.3 . .
C1 C14 C13 122.11(16) . .
C1 C14 C9 119.64(17) . .
C13 C14 C9 118.25(17) . .
C16 C15 C1 177.65(19) . .
C15 C16 C17 179.3(2) . .
C18 C17 C16 127.20(17) . .
C18 C17 S1 111.55(13) . .
C16 C17 S1 121.25(14) . .
C17 C18 C1A 124.6(9) . .
C17 C18 C19 111.52(18) . .
C1A C18 C19 123.9(9) . .
C17 C18 C1B 122.0(9) . .
C19 C18 C1B 126.4(9) . .
C20 C19 C18 113.45(19) . .
C20 C19 H9 123.3 . .
C18 C19 H9 123.3 . .
C19 C20 S1 112.24(15) . .
C19 C20 H10 123.9 . .
S1 C20 H10 123.9 . .
C20 S1 C17 91.24(10) . .
C22 C21 C8 177.6(2) . .
C21 C22 C23 177.4(3) . .
C24 C23 C22 126.7(2) . .
C24 C23 S2 111.13(15) . .
C22 C23 S2 122.15(17) . .
C23 C24 C25 111.1(2) . .
C23 C24 C7A 114.3(3) . 3_656
C25 C24 C7A 133.6(3) . 3_656
C23 C24 C6B 131.0(3) . 3_656
C25 C24 C6B 117.1(3) . 3_656
C26 C25 C24 114.4(2) . .
C26 C25 H11 122.8 . .
C24 C25 H11 122.8 . .
C25 C26 S2 111.61(16) . .
C25 C26 H12 124.2 . .
S2 C26 H12 124.2 . .
C26 S2 C23 91.72(10) . .
C18 C1A C2A 116.8(15) . .
C18 C1A H13 108.1 . .
C2A C1A H13 108.1 . .
C18 C1A H14 108.1 . .
C2A C1A H14 108.1 . .
H13 C1A H14 107.3 . .
C3A C2A C1A 118.4(12) . .
C3A C2A H15 107.7 . .
C1A C2A H15 107.7 . .
C3A C2A H16 107.7 . .
C1A C2A H16 107.7 . .
H15 C2A H16 107.1 . .
C4A C3A C2A 115.9(7) . .
C4A C3A H17 108.3 . .
C2A C3A H17 108.3 . .
C4A C3A H18 108.3 . .
C2A C3A H18 108.3 . .
H17 C3A H18 107.4 . .
C3A C4A C5A 117.5(4) . .
C3A C4A H19 107.9 . .
C5A C4A H19 107.9 . .
C3A C4A H20 107.9 . .
C5A C4A H20 107.9 . .
H19 C4A H20 107.2 . .
C4A C5A C6A 114.1(4) . .
C4A C5A H21 108.7 . .
C6A C5A H21 108.7 . .
C4A C5A H22 108.7 . .
C6A C5A H22 108.7 . .
H21 C5A H22 107.6 . .
C5A C6A C7A 113.1(4) . .
C5A C6A H23 109.0 . .
C7A C6A H23 109.0 . .
C5A C6A H24 109.0 . .
C7A C6A H24 109.0 . .
H23 C6A H24 107.8 . .
C24 C7A C6A 113.6(4) 3_656 .
C24 C7A H25 108.8 3_656 .
C6A C7A H25 108.8 . .
C24 C7A H26 108.8 3_656 .
C6A C7A H26 108.8 . .
H25 C7A H26 107.7 . .
C2B C1B C18 110.0(16) . .
C2B C1B H27 109.7 . .
C18 C1B H27 109.7 . .
C2B C1B H28 109.7 . .
C18 C1B H28 109.7 . .
H27 C1B H28 108.2 . .
C1B C2B C3B 108.0(15) . .
C1B C2B H29 110.1 . .
C3B C2B H29 110.1 . .
C1B C2B H30 110.1 . .
C3B C2B H30 110.1 . .
H29 C2B H30 108.4 . .
C2B C3B C4B 113.7(8) . .
C2B C3B H31 108.8 . .
C4B C3B H31 108.8 . .
C2B C3B H32 108.8 . .
C4B C3B H32 108.8 . .
H31 C3B H32 107.7 . .
C5B C4B C3B 113.7(5) . .
C5B C4B H33 108.8 . .
C3B C4B H33 108.8 . .
C5B C4B H34 108.8 . .
C3B C4B H34 108.8 . .
H33 C4B H34 107.7 . .
C4B C5B C6B 115.5(6) . .
C4B C5B H35 108.4 . .
C6B C5B H35 108.4 . .
C4B C5B H36 108.4 . .
C6B C5B H36 108.4 . .
H35 C5B H36 107.5 . .
C5B C6B C24 106.5(5) . 3_656
C5B C6B H37 110.4 . .
C24 C6B H37 110.4 3_656 .
C5B C6B H38 110.4 . .
C24 C6B H38 110.4 3_656 .
H37 C6B H38 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.417(3) .
C1 C14 1.417(3) .
C1 C15 1.427(2) .
C2 C3 1.427(3) .
C2 C7 1.433(3) .
C3 C4 1.365(3) .
C3 H1 0.9500 .
C4 C5 1.412(3) .
C4 H2 0.9500 .
C5 C6 1.360(3) .
C5 H3 0.9500 .
C6 C7 1.425(3) .
C6 H4 0.9500 .
C7 C8 1.415(3) .
C8 C9 1.418(3) .
C8 C21 1.430(3) .
C9 C10 1.426(3) .
C9 C14 1.433(2) .
C10 C11 1.357(3) .
C10 H5 0.9500 .
C11 C12 1.420(3) .
C11 H6 0.9500 .
C12 C13 1.360(3) .
C12 H7 0.9500 .
C13 C14 1.426(3) .
C13 H8 0.9500 .
C15 C16 1.202(3) .
C16 C17 1.414(2) .
C17 C18 1.378(3) .
C17 S1 1.7305(18) .
C18 C1A 1.39(2) .
C18 C19 1.417(3) .
C18 C1B 1.60(2) .
C19 C20 1.350(3) .
C19 H9 0.9500 .
C20 S1 1.712(2) .
C20 H10 0.9500 .
C21 C22 1.202(3) .
C22 C23 1.415(3) .
C23 C24 1.369(3) .
C23 S2 1.731(2) .
C24 C25 1.413(3) .
C24 C7A 1.466(6) 3_656
C24 C6B 1.598(7) 3_656
C25 C26 1.339(3) .
C25 H11 0.9500 .
C26 S2 1.698(2) .
C26 H12 0.9500 .
C1A C2A 1.63(3) .
C1A H13 0.9900 .
C1A H14 0.9900 .
C2A C3A 1.538(17) .
C2A H15 0.9900 .
C2A H16 0.9900 .
C3A C4A 1.486(7) .
C3A H17 0.9900 .
C3A H18 0.9900 .
C4A C5A 1.514(6) .
C4A H19 0.9900 .
C4A H20 0.9900 .
C5A C6A 1.516(6) .
C5A H21 0.9900 .
C5A H22 0.9900 .
C6A C7A 1.531(6) .
C6A H23 0.9900 .
C6A H24 0.9900 .
C7A C24 1.466(6) 3_656
C7A H25 0.9900 .
C7A H26 0.9900 .
C1B C2B 1.42(3) .
C1B H27 0.9900 .
C1B H28 0.9900 .
C2B C3B 1.487(18) .
C2B H29 0.9900 .
C2B H30 0.9900 .
C3B C4B 1.537(9) .
C3B H31 0.9900 .
C3B H32 0.9900 .
C4B C5B 1.475(7) .
C4B H33 0.9900 .
C4B H34 0.9900 .
C5B C6B 1.517(9) .
C5B H35 0.9900 .
C5B H36 0.9900 .
C6B C24 1.598(7) 3_656
C6B H37 0.9900 .
C6B H38 0.9900 .
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
C14 C1 C2 C3 -179.35(16) . .
C15 C1 C2 C3 2.4(3) . .
C14 C1 C2 C7 1.6(2) . .
C15 C1 C2 C7 -176.62(15) . .
C1 C2 C3 C4 -177.04(17) . .
C7 C2 C3 C4 2.0(3) . .
C2 C3 C4 C5 -0.1(3) . .
C3 C4 C5 C6 -1.7(3) . .
C4 C5 C6 C7 1.6(3) . .
C5 C6 C7 C8 179.82(18) . .
C5 C6 C7 C2 0.3(3) . .
C1 C2 C7 C8 -2.5(2) . .
C3 C2 C7 C8 178.41(16) . .
C1 C2 C7 C6 176.99(16) . .
C3 C2 C7 C6 -2.1(2) . .
C6 C7 C8 C9 -177.65(16) . .
C2 C7 C8 C9 1.8(3) . .
C6 C7 C8 C21 2.9(3) . .
C2 C7 C8 C21 -177.60(16) . .
C7 C8 C9 C10 178.68(16) . .
C21 C8 C9 C10 -1.9(3) . .
C7 C8 C9 C14 -0.3(3) . .
C21 C8 C9 C14 179.20(16) . .
C8 C9 C10 C11 -178.96(17) . .
C14 C9 C10 C11 0.0(3) . .
C9 C10 C11 C12 -0.6(3) . .
C10 C11 C12 C13 0.8(3) . .
C11 C12 C13 C14 -0.5(3) . .
C2 C1 C14 C13 -179.99(16) . .
C15 C1 C14 C13 -1.7(2) . .
C2 C1 C14 C9 0.0(2) . .
C15 C1 C14 C9 178.22(15) . .
C12 C13 C14 C1 179.91(17) . .
C12 C13 C14 C9 -0.1(3) . .
C8 C9 C14 C1 -0.7(2) . .
C10 C9 C14 C1 -179.64(16) . .
C8 C9 C14 C13 179.30(16) . .
C10 C9 C14 C13 0.3(2) . .
C16 C17 C18 C1A -0.8(9) . .
S1 C17 C18 C1A 178.1(9) . .
C16 C17 C18 C19 -178.43(17) . .
S1 C17 C18 C19 0.42(19) . .
C16 C17 C18 C1B 4.2(9) . .
S1 C17 C18 C1B -176.9(8) . .
C17 C18 C19 C20 0.0(2) . .
C1A C18 C19 C20 -177.7(9) . .
C1B C18 C19 C20 177.2(9) . .
C18 C19 C20 S1 -0.4(2) . .
C19 C20 S1 C17 0.54(16) . .
C18 C17 S1 C20 -0.54(14) . .
C16 C17 S1 C20 178.38(16) . .
C22 C23 C24 C25 -178.28(19) . .
S2 C23 C24 C25 0.8(2) . .
C22 C23 C24 C7A -7.9(4) . 3_656
S2 C23 C24 C7A 171.2(3) . 3_656
C22 C23 C24 C6B 12.6(5) . 3_656
S2 C23 C24 C6B -168.3(3) . 3_656
C23 C24 C25 C26 -0.8(3) . .
C7A C24 C25 C26 -168.6(3) 3_656 .
C6B C24 C25 C26 170.0(3) 3_656 .
C24 C25 C26 S2 0.4(3) . .
C25 C26 S2 C23 0.09(18) . .
C24 C23 S2 C26 -0.53(16) . .
C22 C23 S2 C26 178.61(17) . .
C17 C18 C1A C2A 81.9(15) . .
C19 C18 C1A C2A -100.8(15) . .
C1B C18 C1A C2A 22(17) . .
C18 C1A C2A C3A -167.8(11) . .
C1A C2A C3A C4A 162.4(12) . .
C2A C3A C4A C5A 63.1(8) . .
C3A C4A C5A C6A 72.1(5) . .
C4A C5A C6A C7A 61.5(5) . .
C5A C6A C7A C24 169.1(4) . 3_656
C17 C18 C1B C2B 94.5(16) . .
C1A C18 C1B C2B -143(20) . .
C19 C18 C1B C2B -82.4(18) . .
C18 C1B C2B C3B 173.9(11) . .
C1B C2B C3B C4B 178.6(13) . .
C2B C3B C4B C5B 162.1(8) . .
C3B C4B C5B C6B 174.3(6) . .
C4B C5B C6B C24 168.3(5) . 3_656
