#------------------------------------------------------------------------------
#$Date: 2022-04-08 04:14:25 +0300 (Fri, 08 Apr 2022) $
#$Revision: 274425 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/47/7244740.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_7244740
loop_
_publ_author_name
'Ueda, Masafumi'
'Mazaki, Yasuhiro'
_publ_section_title
;
 Synthesis and crystal structure of a sulphur-bridged molecular hoop
 consisting of 5,7,12,14-tetrathiapentacene
;
_journal_issue                   18
_journal_name_full               'RSC Advances'
_journal_page_first              10870
_journal_page_last               10874
_journal_paper_doi               10.1039/D2RA00489E
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C22 H16 S5'
_chemical_formula_sum            'C22 H16 S5'
_chemical_formula_weight         440.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_audit_update_record
;
2022-01-12 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                93.809(3)
_cell_angle_beta                 104.307(4)
_cell_angle_gamma                118.489(5)
_cell_formula_units_Z            2
_cell_length_a                   10.4234(5)
_cell_length_b                   10.8106(5)
_cell_length_c                   11.3323(3)
_cell_measurement_reflns_used    3559
_cell_measurement_temperature    120
_cell_measurement_theta_max      70.0450
_cell_measurement_theta_min      5.0610
_cell_volume                     1061.75(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00   6.00   0.50    0.21    --    0.00  48.00  85.00   86
  2  ω     47.00  82.00   0.50    0.21    --    0.00  48.00  85.00   70
  3  ω     85.00 123.00   0.50    0.86    --   55.92  48.00  85.00   76
  4  ω     69.00 176.00   0.50    0.86    --  111.84  48.00  85.00  214
  5  ω    103.00 173.00   0.50    0.86    --  111.84 111.00 -60.00  140
  6  ω    119.00 146.00   0.50    0.86    --  111.84 178.00 -30.00   54
  7  ω     64.00 112.00   0.50    0.86    --  111.84 178.00 -60.00   96
  8  ω     64.00  89.00   0.50    0.86    --  111.84 178.00 -30.00   50
  9  ω      6.00  79.00   0.50    0.86    --   55.92  48.00  85.00  146
 10  ω     26.00  51.00   0.50    0.86    --  111.84 -48.00 -63.00   50
 11  ω     37.00  96.00   0.50    0.86    --  111.84 -91.00 -60.00  118
 12  ω     64.00 106.00   0.50    0.86    --  111.84-111.00   0.00   84
 13  ω     74.00 111.00   0.50    0.86    --   55.92-125.00 -90.00   74
 14  ω     67.00 105.00   0.50    0.86    --  111.84-111.00-180.00   76
 15  ω     41.00  68.00   0.50    0.86    --  111.84 -63.00-120.00   54
 16  ω     30.00  56.00   0.50    0.86    --  111.84 -50.00-150.00   52
 17  ω     15.00  63.00   0.50    0.86    --   55.92 -61.00-120.00   96
 18  ω     60.00 108.00   0.50    0.86    --  111.84-111.00 -60.00   96
 19  ω     44.00  73.00   0.50    0.86    --  111.84 -63.00   0.00   58
 20  ω     30.00  56.00   0.50    0.86    --  111.84-111.00 -60.00   52
 21  ω     27.00  56.00   0.50    0.86    --  111.84 -50.00 -30.00   58
 22  ω     41.00 171.00   0.50    0.86    --  111.84  37.00 -60.00  260
 23  ω     65.00 104.00   0.50    0.86    --  111.84-111.00  90.00   78
 24  ω     70.00  96.00   0.50    0.86    --  111.84-111.00 150.00   52
 25  ω     47.00  87.00   0.50    0.86    --  111.84-111.00 120.00   80
 26  ω     25.00  60.00   0.50    0.86    --  111.84-111.00 150.00   70
 27  ω    -22.00  43.00   0.50    0.86    --   55.92 -48.00 -63.00  130
 28  ω      2.00  39.00   0.50    0.21    --    0.00 -99.00 -90.00   74
 29  ω    -29.00   5.00   0.50    0.86    --   55.92 -61.00-120.00   68
 30  ω    -35.00  -9.00   0.50    0.21    --    0.00 -48.00 -63.00   52
 31  ω    -64.00 -27.00   0.50    0.86    --  -55.92 -48.00 -63.00   74
 32  ω    -12.00  20.00   0.50    0.86    --  -55.92  30.00 -90.00   64
 33  ω    -24.00  27.00   0.50    0.86    --  -55.92  15.00-120.00  102
 34  ω    -48.00 -23.00   0.50    0.86    -- -106.00  50.00-120.00   50
 35  ω    -78.00 -13.00   0.50    0.86    --  -55.92 125.00-150.00  130
 36  ω    -72.00 -43.00   0.50    0.86    -- -106.00 178.00 -30.00   58
 37  ω    -86.00 -40.00   0.50    0.86    --  -55.92 125.00  60.00   92
 38  ω    -49.00  27.00   0.50    0.86    --  -55.92  48.00  85.00  152
 39  ω    -54.00 -28.00   0.50    0.86    -- -106.00  48.00  85.00   52
 40  ω    -70.00 -23.00   0.50    0.86    -- -106.00 111.00  90.00   94
 41  ω    -67.00 -42.00   0.50    0.86    -- -106.00 178.00  60.00   50
 42  ω   -112.00 -74.00   0.50    0.86    -- -106.00 178.00  60.00   76
 43  ω   -114.00 -77.00   0.50    0.86    -- -106.00 178.00 -30.00   74
 44  ω   -118.00 -43.00   0.50    0.86    -- -106.00 178.00 -90.00  150
 45  ω   -119.00 -79.00   0.50    0.86    --  -55.92 -48.00 -63.00   80
 46  ω    -91.00 -63.00   0.50    0.86    -- -106.00 -48.00 -63.00   56
 47  ω   -128.00 -74.00   0.50    0.86    --  -55.92-125.00  60.00  108
 48  ω   -116.00 -87.00   0.50    0.86    -- -106.00-111.00  90.00   58
 49  ω   -143.00 -73.00   0.50    0.86    --  -55.92-125.00  30.00  140
 50  ω      1.00  27.00   0.50    0.21    --    0.00 -99.00  60.00   52
 51  ω   -133.00 -85.00   0.50    0.86    -- -106.00-111.00-120.00   96
 52  ω   -144.00 -83.00   0.50    0.86    --  -55.92 -94.00   0.00  122
 53  ω   -159.00-133.00   0.50    0.86    -- -106.00 -48.00 -63.00   52
 54  ω   -177.00-141.00   0.50    0.86    -- -106.00-111.00-120.00   72
 55  ω   -172.00-147.00   0.50    0.86    -- -106.00-111.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1618715000
_diffrn_orient_matrix_UB_12      0.0428135000
_diffrn_orient_matrix_UB_13      0.0843024000
_diffrn_orient_matrix_UB_21      -0.0606847000
_diffrn_orient_matrix_UB_22      -0.1565410000
_diffrn_orient_matrix_UB_23      0.0160214000
_diffrn_orient_matrix_UB_31      0.0396577000
_diffrn_orient_matrix_UB_32      -0.0352503000
_diffrn_orient_matrix_UB_33      -0.1152656000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.966
_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       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8959
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.007
_diffrn_reflns_theta_min         4.124
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.055
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.067
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0326
_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)+(0.0366P)²+0.4889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3487
_reflns_number_total             3960
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra00489e2.cif
_cod_data_source_block           exp_1062
_cod_original_cell_volume        1061.75(9)
_cod_database_code               7244740
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C44H32S10
_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.
;
_reflns_odcompleteness_completeness 99.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C13(H13), C16(H16), C4(H4), C17(H17), C3(H3)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.292
_oxdiff_exptl_absorpt_empirical_full_min 0.837
loop_
_space_group_symop_operation_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_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
S2 S 0.39414(6) 0.90164(6) 0.75755(4) 0.02415(12) Uani 1 1 d . . . . .
S1 S 0.69701(6) 0.96492(5) 0.68651(4) 0.02386(12) Uani 1 1 d . . . . .
S3 S 0.35731(6) 0.71529(6) 0.20707(4) 0.02575(13) Uani 1 1 d . . . . .
S5 S 0.89828(6) 0.80209(6) 1.10800(4) 0.02579(13) Uani 1 1 d . . . . .
S4 S 0.04314(6) 0.60921(6) 0.27352(4) 0.02465(13) Uani 1 1 d . . . . .
C9 C 0.3773(2) 0.8269(2) 0.60606(17) 0.0219(4) Uani 1 1 d . . . . .
C1 C 0.7728(2) 0.8697(2) 0.89467(18) 0.0242(4) Uani 1 1 d . . . . .
H1 H 0.856187 0.878319 0.868716 0.029 Uiso 1 1 calc R U . . .
C15 C 0.0654(2) 0.4918(2) 0.17497(18) 0.0235(4) Uani 1 1 d . . . . .
C11 C 0.2245(2) 0.7026(2) 0.39282(18) 0.0228(4) Uani 1 1 d . . . . .
C12 C 0.3596(2) 0.7430(2) 0.36263(18) 0.0226(4) Uani 1 1 d . . . . .
C6 C 0.6638(2) 0.8948(2) 0.81967(18) 0.0236(4) Uani 1 1 d . . . . .
C14 C 0.2020(2) 0.5373(2) 0.14708(18) 0.0241(4) Uani 1 1 d . . . . .
C7 C 0.5012(2) 0.8148(2) 0.45499(18) 0.0235(4) Uani 1 1 d . . . . .
H7 H 0.591399 0.833148 0.435480 0.028 Uiso 1 1 calc R U . . .
C10 C 0.2311(2) 0.7428(2) 0.51603(18) 0.0225(4) Uani 1 1 d . . . . .
C19 C 0.0863(2) 0.7053(2) 0.54775(19) 0.0246(4) Uani 1 1 d . . . . .
H19A H 0.101310 0.692036 0.634707 0.029 Uiso 1 1 calc R U . . .
H19B H 0.000638 0.612717 0.492366 0.029 Uiso 1 1 calc R U . . .
C13 C 0.2131(2) 0.4460(2) 0.06279(18) 0.0251(4) Uani 1 1 d . . . . .
H13 H 0.307175 0.476682 0.045502 0.030 Uiso 1 1 calc R U . . .
C5 C 0.5367(2) 0.8752(2) 0.85402(18) 0.0237(4) Uani 1 1 d . . . . .
C8 C 0.5114(2) 0.8599(2) 0.57622(18) 0.0228(4) Uani 1 1 d . . . . .
C18 C 0.0859(2) 0.3094(2) 0.00373(18) 0.0243(4) Uani 1 1 d . . . . .
C2 C 0.7592(2) 0.8317(2) 1.00825(18) 0.0243(4) Uani 1 1 d . . . . .
C16 C -0.0600(2) 0.3539(2) 0.11775(18) 0.0254(4) Uani 1 1 d . . . . .
H16 H -0.152553 0.321669 0.137889 0.031 Uiso 1 1 calc R U . . .
C4 C 0.5245(2) 0.8382(2) 0.96729(19) 0.0275(4) Uani 1 1 d . . . . .
H4 H 0.438964 0.825869 0.991727 0.033 Uiso 1 1 calc R U . . .
C17 C -0.0508(2) 0.2632(2) 0.03135(19) 0.0263(4) Uani 1 1 d . . . . .
H17 H -0.137421 0.170126 -0.008587 0.032 Uiso 1 1 calc R U . . .
C3 C 0.6367(2) 0.8191(2) 1.04540(19) 0.0275(4) Uani 1 1 d . . . . .
H3 H 0.629548 0.797365 1.124211 0.033 Uiso 1 1 calc R U . . .
C20 C 0.0420(3) 0.8213(3) 0.5340(2) 0.0381(6) Uani 1 1 d . . . . .
H20A H 0.131847 0.916078 0.581754 0.046 Uiso 1 1 calc R U . . .
H20B H 0.015046 0.826561 0.445137 0.046 Uiso 1 1 calc R U . . .
C21 C -0.0932(4) 0.7911(4) 0.5802(4) 0.0764(12) Uani 1 1 d . . . . .
H21A H -0.065088 0.786570 0.669188 0.092 Uiso 1 1 calc R U . . .
H21B H -0.111121 0.872951 0.574854 0.092 Uiso 1 1 calc R U . . .
C22 C -0.2397(5) 0.6553(5) 0.5103(6) 0.130(2) Uani 1 1 d . . . . .
H22A H -0.263315 0.653948 0.420788 0.195 Uiso 1 1 calc R U . . .
H22B H -0.323489 0.650418 0.538184 0.195 Uiso 1 1 calc R U . . .
H22C H -0.228548 0.572313 0.525923 0.195 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 0.0181 0.0091 '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 0.3331 0.5567 '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
_geom_angle_publ_flag
C5 S2 C9 102.01(9) . . ?
C8 S1 C6 100.65(10) . . ?
C14 S3 C12 101.39(10) . . ?
C2 S5 C18 99.50(9) . 2_666 ?
C15 S4 C11 102.60(9) . . ?
C10 C9 S2 119.78(15) . . ?
C8 C9 S2 119.16(15) . . ?
C8 C9 C10 120.96(18) . . ?
C6 C1 H1 120.1 . . ?
C6 C1 C2 119.71(19) . . ?
C2 C1 H1 120.1 . . ?
C14 C15 S4 121.43(16) . . ?
C14 C15 C16 119.44(18) . . ?
C16 C15 S4 119.00(16) . . ?
C12 C11 S4 119.94(15) . . ?
C12 C11 C10 120.68(18) . . ?
C10 C11 S4 119.27(15) . . ?
C11 C12 S3 121.83(15) . . ?
C7 C12 S3 117.70(15) . . ?
C7 C12 C11 120.35(18) . . ?
C1 C6 S1 118.63(16) . . ?
C1 C6 C5 120.51(19) . . ?
C5 C6 S1 120.69(16) . . ?
C15 C14 S3 120.81(16) . . ?
C13 C14 S3 118.65(16) . . ?
C13 C14 C15 120.33(19) . . ?
C12 C7 H7 120.0 . . ?
C12 C7 C8 119.91(18) . . ?
C8 C7 H7 120.0 . . ?
C9 C10 C11 117.76(18) . . ?
C9 C10 C19 121.29(18) . . ?
C11 C10 C19 120.82(18) . . ?
C10 C19 H19A 109.0 . . ?
C10 C19 H19B 109.0 . . ?
C10 C19 C20 112.77(18) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C14 C13 H13 120.1 . . ?
C14 C13 C18 119.89(19) . . ?
C18 C13 H13 120.1 . . ?
C6 C5 S2 121.09(16) . . ?
C4 C5 S2 119.57(16) . . ?
C4 C5 C6 119.31(19) . . ?
C9 C8 S1 122.38(15) . . ?
C7 C8 S1 117.61(15) . . ?
C7 C8 C9 119.96(19) . . ?
C13 C18 S5 118.78(16) . 2_666 ?
C17 C18 S5 121.18(16) . 2_666 ?
C17 C18 C13 120.03(18) . . ?
C1 C2 S5 121.02(16) . . ?
C3 C2 S5 119.22(16) . . ?
C3 C2 C1 119.75(19) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.58(19) . . ?
C17 C16 H16 119.7 . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.45(19) . . ?
C3 C4 H4 119.8 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.7(2) . . ?
C16 C17 H17 120.1 . . ?
C2 C3 C4 120.12(19) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 C19 112.4(2) . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C20 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 C20 114.7(3) . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 C9 1.7783(19) . ?
S2 C5 1.769(2) . ?
S1 C6 1.769(2) . ?
S1 C8 1.765(2) . ?
S3 C12 1.7608(19) . ?
S3 C14 1.760(2) . ?
S5 C18 1.781(2) 2_666 ?
S5 C2 1.778(2) . ?
S4 C15 1.771(2) . ?
S4 C11 1.776(2) . ?
C9 C10 1.405(3) . ?
C9 C8 1.404(3) . ?
C1 H1 0.9500 . ?
C1 C6 1.391(3) . ?
C1 C2 1.397(3) . ?
C15 C14 1.394(3) . ?
C15 C16 1.394(3) . ?
C11 C12 1.401(3) . ?
C11 C10 1.409(3) . ?
C12 C7 1.383(3) . ?
C6 C5 1.396(3) . ?
C14 C13 1.392(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(3) . ?
C10 C19 1.508(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.534(3) . ?
C13 H13 0.9500 . ?
C13 C18 1.397(3) . ?
C5 C4 1.387(3) . ?
C18 C17 1.393(3) . ?
C2 C3 1.391(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.392(3) . ?
C17 H17 0.9500 . ?
C3 H3 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.521(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.491(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 C9 C10 C11 171.39(15) . . . . ?
S2 C9 C10 C19 -4.5(3) . . . . ?
S2 C9 C8 S1 3.7(2) . . . . ?
S2 C9 C8 C7 -173.44(15) . . . . ?
S2 C5 C4 C3 -179.04(17) . . . . ?
S1 C6 C5 S2 6.7(2) . . . . ?
S1 C6 C5 C4 -171.60(16) . . . . ?
S3 C12 C7 C8 169.60(15) . . . . ?
S3 C14 C13 C18 -173.30(15) . . . . ?
S5 C18 C17 C16 -178.99(15) 2_666 . . . ?
S5 C2 C3 C4 -178.36(17) . . . . ?
S4 C15 C14 S3 -1.1(2) . . . . ?
S4 C15 C14 C13 -175.70(15) . . . . ?
S4 C15 C16 C17 174.41(15) . . . . ?
S4 C11 C12 S3 4.5(2) . . . . ?
S4 C11 C12 C7 -179.53(15) . . . . ?
S4 C11 C10 C9 -174.80(15) . . . . ?
S4 C11 C10 C19 1.1(3) . . . . ?
C9 S2 C5 C6 39.37(19) . . . . ?
C9 S2 C5 C4 -142.38(17) . . . . ?
C9 C10 C19 C20 86.6(2) . . . . ?
C1 C6 C5 S2 -178.14(15) . . . . ?
C1 C6 C5 C4 3.6(3) . . . . ?
C1 C2 C3 C4 2.7(3) . . . . ?
C15 S4 C11 C12 38.54(18) . . . . ?
C15 S4 C11 C10 -145.31(16) . . . . ?
C15 C14 C13 C18 1.5(3) . . . . ?
C15 C16 C17 C18 1.3(3) . . . . ?
C11 S4 C15 C14 -40.76(19) . . . . ?
C11 S4 C15 C16 143.52(16) . . . . ?
C11 C12 C7 C8 -6.5(3) . . . . ?
C11 C10 C19 C20 -89.1(2) . . . . ?
C12 S3 C14 C15 43.34(18) . . . . ?
C12 S3 C14 C13 -141.93(16) . . . . ?
C12 C11 C10 C9 1.3(3) . . . . ?
C12 C11 C10 C19 177.18(18) . . . . ?
C12 C7 C8 S1 -174.41(15) . . . . ?
C12 C7 C8 C9 2.9(3) . . . . ?
C6 S1 C8 C9 41.27(19) . . . . ?
C6 S1 C8 C7 -141.49(16) . . . . ?
C6 C1 C2 S5 -178.79(15) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
C6 C5 C4 C3 -0.8(3) . . . . ?
C14 S3 C12 C11 -45.46(18) . . . . ?
C14 S3 C12 C7 138.49(16) . . . . ?
C14 C15 C16 C17 -1.4(3) . . . . ?
C14 C13 C18 S5 177.63(15) . . . 2_666 ?
C14 C13 C18 C17 -1.5(3) . . . . ?
C10 C9 C8 S1 -179.93(15) . . . . ?
C10 C9 C8 C7 2.9(3) . . . . ?
C10 C11 C12 S3 -171.56(15) . . . . ?
C10 C11 C12 C7 4.4(3) . . . . ?
C10 C19 C20 C21 -173.5(2) . . . . ?
C19 C20 C21 C22 -62.5(4) . . . . ?
C13 C18 C17 C16 0.2(3) . . . . ?
C5 S2 C9 C10 139.01(16) . . . . ?
C5 S2 C9 C8 -44.61(18) . . . . ?
C5 C4 C3 C2 -2.4(3) . . . . ?
C8 S1 C6 C1 137.88(16) . . . . ?
C8 S1 C6 C5 -46.82(18) . . . . ?
C8 C9 C10 C11 -4.9(3) . . . . ?
C8 C9 C10 C19 179.24(18) . . . . ?
C18 S5 C2 C1 -46.48(19) 2_666 . . . ?
C18 S5 C2 C3 134.60(17) 2_666 . . . ?
C2 C1 C6 S1 172.01(16) . . . . ?
C2 C1 C6 C5 -3.3(3) . . . . ?
C16 C15 C14 S3 174.65(15) . . . . ?
C16 C15 C14 C13 0.0(3) . . . . ?
