#------------------------------------------------------------------------------
#$Date: 2022-02-04 22:05:08 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272790 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/51/1565123.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_1565123
loop_
_publ_author_name
'Sumitomo, Kenta'
'Sudo, Yuta'
'Kanazawa, Kiseki'
'Kawabata, Kohsuke'
'Takimiya, Kazuo'
_publ_section_title
;
 Enantiopure
 2-(2-ethylhexyl)dinaphtho[2,3-b:2',3'-f]thieno[3,2-b]thiophenes:
 synthesis, single-crystal structure and a surprising lack of influence of
 stereoisomerism on thin-film structure and electronic properties.
;
_journal_issue                   1
_journal_name_full               'Materials horizons'
_journal_page_first              444
_journal_page_last               451
_journal_paper_doi               10.1039/d1mh01119g
_journal_volume                  9
_journal_year                    2022
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C30 H28 S2'
_chemical_formula_sum            'C30 H28 S2'
_chemical_formula_weight         452.64
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-07-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-14 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                98.542(2)
_cell_angle_beta                 94.452(2)
_cell_angle_gamma                92.932(2)
_cell_formula_units_Z            2
_cell_length_a                   6.01730(10)
_cell_length_b                   8.1041(2)
_cell_length_c                   24.3262(5)
_cell_measurement_reflns_used    19745
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.3550
_cell_measurement_theta_min      1.8740
_cell_volume                     1167.20(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.944
_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  95.00   0.50    0.75    --   41.55   0.00  60.00  264
  2  ω     39.00 141.00   0.50    0.75    --   68.00  78.00  11.98  204
  3  ω     72.00 175.00   0.50    3.00    --  106.13 132.00-124.00  206
  4  ω     69.00 115.00   0.50    0.75    --   41.55 136.00  53.00   92
  5  ω     69.00 175.00   0.50    3.00    --  106.13 136.00  53.00  212
  6  ω     28.00 130.00   0.50    0.75    --   56.00  75.00 -26.19  204
  7  ω     37.00 141.00   0.50    0.75    --   68.00  81.00  77.94  208
  8  ω     33.00 138.00   0.50    0.75    --   64.00  81.00 -90.12  210
  9  ω     32.00  71.00   0.50    3.00    --  106.13 -61.00 -60.00   78
 10  ω     32.00 120.00   0.50    3.00    --  106.13-136.00 -10.00  176
 11  ω     33.00 105.00   0.50    3.00    --  106.13 -94.00-180.00  144
 12  ω     33.00 105.00   0.50    3.00    --  106.13 -94.00-150.00  144
 13  ω     23.00 102.00   0.50    0.75    --   41.55-136.00 -10.00  158
 14  ω     33.00 112.00   0.50    3.00    --  106.13-125.00   0.00  158
 15  ω     32.00  71.00   0.50    3.00    --  106.13 -61.00 150.00   78
 16  ω     32.00 117.00   0.50    3.00    --  106.13-132.00 166.00  170
 17  ω     33.00 105.00   0.50    3.00    --  106.13 -94.00  30.00  144
 18  ω     21.00  99.00   0.50    0.75    --   41.55-132.00 166.00  156
 19  ω     20.00 115.00   0.50    0.75    --   41.55  57.00 150.00  190
 20  ω     26.00 130.00   0.50    0.75    --   56.00  80.00  62.49  208
 21  ω     35.00 138.00   0.50    0.75    --   64.00  77.00 -88.01  206
 22  ω     20.00 115.00   0.50    0.75    --   41.55  57.00-150.00  190
 23  ω     22.00 126.00   0.50    0.75    --   52.00  79.00-130.60  208
 24  ω     19.00 122.00   0.50    0.75    --   48.00  77.00-164.86  206
 25  ω     18.00 122.00   0.50    0.75    --   48.00  79.00  32.59  208
 26  ω     18.00 122.00   0.50    0.75    --   48.00  80.00 126.33  208
 27  ω     10.00  36.00   0.50    0.75    --   44.00  88.00  -5.53   52
 28  ω     10.00  36.00   0.50    0.75    --   44.00  89.00 -77.20   52
 29  ω     26.00 130.00   0.50    0.75    --   56.00  80.00-126.07  208
 30  ω     -1.00  27.00   0.50    0.75    --   36.00  94.00 140.98   56
 31  ω    -37.00 120.00   0.50    0.75    --   41.55   0.00  30.00  314
 32  ω    -37.00 120.00   0.50    0.75    --   41.55   0.00-180.00  314
 33  ω    -37.00 120.00   0.50    0.75    --   41.55   0.00-150.00  314
 34  ω    -37.00 120.00   0.50    0.75    --   41.55   0.00-120.00  314
 35  ω    -37.00 120.00   0.50    0.75    --   41.55   0.00 -90.00  314
 36  ω    -37.00 120.00   0.50    0.75    --   41.55   0.00 -60.00  314
 37  ω    -37.00 120.00   0.50    0.75    --   41.55   0.00 -30.00  314
 38  ω    -37.00 120.00   0.50    0.75    --   41.55   0.00   0.00  314
 39  ω    -51.00 -24.00   0.50    3.00    -- -100.00  45.00-180.00   54
 40  ω    -71.00 -26.00   0.50    3.00    -- -100.00  61.00 -90.00   90
 41  ω    -71.00 -26.00   0.50    3.00    -- -100.00  61.00  30.00   90
 42  ω    -51.00 -24.00   0.50    3.00    -- -100.00  45.00  90.00   54
 43  ω    -71.00 -26.00   0.50    3.00    -- -100.00  61.00 120.00   90
 44  ω   -101.00 -29.00   0.50    0.75    --  -41.55 136.00  53.00  144
 45  ω   -106.00 -26.00   0.50    3.00    -- -100.00  77.00  60.00  160
 46  ω    -99.00 -27.00   0.50    0.75    --  -41.55 132.00-124.00  144
 47  ω   -115.00 -19.00   0.50    0.75    --  -41.55 -57.00  60.00  192
 48  ω   -119.00 -18.00   0.50    0.75    --  -41.55 -37.00  90.00  202
 49  ω   -115.00 -13.00   0.50    0.75    --  -41.55 -77.00 -30.00  204
 50  ω   -115.00 -19.00   0.50    0.75    --  -41.55 -57.00   0.00  192
 51  ω   -138.00 -39.00   0.50    0.75    --  -64.00 -66.00 127.26  198
 52  ω   -141.00 -38.00   0.50    0.75    --  -68.00 -78.00 -52.09  206
 53  ω   -141.00 -42.00   0.50    0.75    --  -68.00 -70.00  66.08  198
 54  ω   -141.00 -38.00   0.50    0.75    --  -68.00 -78.00 130.51  206
 55  ω   -141.00 -41.00   0.50    0.75    --  -68.00 -72.00  -9.30  200
 56  ω   -141.00 -42.00   0.50    0.75    --  -68.00 -69.00  78.97  198
 57  ω   -141.00 -43.00   0.50    0.75    --  -68.00 -68.00 165.31  196
 58  ω   -146.00 -46.00   0.50    3.00    --  -72.00 -69.00  98.13  200
 59  ω   -146.00 -49.00   0.50    3.00    --  -72.00 -62.00  15.75  194
 60  ω   -150.00 -46.00   0.50    3.00    --  -76.00 -78.00  26.10  208
 61  ω   -150.00 -48.00   0.50    3.00    --  -76.00 -74.00-149.73  204
 62  ω   -154.00 -52.00   0.50    3.00    --  -80.00 -74.00 -21.79  204
 63  ω   -150.00 -52.00   0.50    3.00    --  -76.00 -64.00 167.30  196
 64  ω   -158.00 -60.00   0.50    3.00    --  -84.00 -65.00  41.22  196
 65  ω   -158.00 -57.00   0.50    3.00    --  -84.00 -72.00-153.83  202
 66  ω   -158.00 -60.00   0.50    3.00    --  -84.00 -64.00  -3.91  196
 67  ω   -162.00 -59.00   0.50    3.00    --  -88.00 -77.00 108.35  206
 68  ω   -162.00 -61.00   0.50    3.00    --  -88.00 -72.00 -95.14  202
 69  ω   -162.00 -60.00   0.50    3.00    --  -88.00 -75.00  31.71  204
 70  ω   -162.00 -57.00   0.50    3.00    --  -88.00 -81.00 161.77  210
 71  ω   -174.00 -78.00   0.50    3.00    -- -100.00-132.00 166.00  192
 72  ω   -166.00 -64.00   0.50    3.00    --  -92.00 -74.00 119.87  204
 73  ω   -162.00 -63.00   0.50    3.00    --  -88.00 -66.00 -71.51  198
 74  ω   -162.00 -61.00   0.50    3.00    --  -88.00 -72.00 -72.50  202
 75  ω   -166.00 -64.00   0.50    3.00    --  -92.00 -74.00  92.55  204
 76  ω   -166.00 -68.00   0.50    3.00    --  -92.00 -64.00   1.69  196
 77  ω   -174.00 -75.00   0.50    3.00    -- -100.00-136.00 -10.00  198
 78  ω   -166.00 -64.00   0.50    3.00    --  -92.00 -74.00  31.28  204
 79  ω   -170.00 -73.00   0.50    3.00    --  -96.00 -57.00 -46.30  194
 80  ω   -170.00 -66.00   0.50    3.00    --  -96.00 -80.00 137.11  208
 81  ω   -174.00 -71.00   0.50    3.00    -- -100.00 -77.00 150.00  206
 82  ω   -174.00 -71.00   0.50    3.00    -- -100.00 -77.00  37.01  206
 83  ω   -170.00 -68.00   0.50    3.00    --  -96.00 -74.00-178.36  204
 84  ω   -170.00 -72.00   0.50    3.00    --  -96.00 -61.00-142.14  196
 85  ω   -174.00 -71.00   0.50    3.00    -- -100.00 -77.00 -90.00  206
 86  ω   -174.00 -71.00   0.50    3.00    -- -100.00 -77.00  79.96  206
 87  ω   -174.00 -71.00   0.50    3.00    -- -100.00 -77.00  90.00  206
 88  ω   -174.00 -77.00   0.50    3.00    -- -100.00 -63.00 153.73  194
 89  ω   -174.00 -71.00   0.50    3.00    -- -100.00 -77.00   0.00  206
 90  ω   -174.00 -76.00   0.50    3.00    -- -100.00 -61.00-150.00  196
 91  ω   -174.00 -73.00   0.50    3.00    -- -100.00 -73.00-114.11  202
 92  ω   -174.00 -77.00   0.50    3.00    -- -100.00 -57.00 -75.02  194
 93  ω   -174.00 -71.00   0.50    3.00    -- -100.00 -77.00-150.00  206
 94  ω   -174.00 -72.00   0.50    3.00    -- -100.00 -74.00 -39.00  204
 95  ω   -120.00 -29.00   0.50    3.00    -- -100.00 136.00  53.00  182
 96  ω   -116.00 -27.00   0.50    3.00    -- -100.00 132.00-124.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            64806
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.095
_diffrn_reflns_theta_min         1.843
_exptl_absorpt_coefficient_mu    2.168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       plate
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Flack x determined using 3478 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.035(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         8628
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1046P)²+0.9464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1684
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_full    0.942
_reflns_Friedel_fraction_max     0.847
_reflns_number_gt                8273
_reflns_number_total             8628
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1mh01119g2.cif
_cod_data_source_block           210712_r-eh-dntt_2
_cod_depositor_comments
'Adding full bibliography for 1565122--1565123.cif.'
_cod_database_code               1565123
_shelx_shelxl_version_number     2018/3
_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_max   0.979
_shelx_estimated_absorpt_t_min   0.613
_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 Ternary CH refined with riding coordinates:
 C019(H019), C01A(H01Q)
2.b Secondary CH2 refined with riding coordinates:
 C00Y(H00A,H00B), C00Z(H00D,H00F), C01H(H01T,H01U), C01I(H01A,H01C), C01J(H01D,
 H01E), C01K(H01F,H01H), C01M(H01V,H01W), C01N(H01X,H01Y), C01O(H01Z,H),
 C01P(H01L,H01M)
2.c Aromatic/amide H refined with riding coordinates:
 C005(H005), C009(H009), C00C(H00C), C00E(H00E), C00G(H00G), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00V(H00V), C011(H011),
 C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C018(H018),
 C01B(H01B), C01C(H01R), C01D(H01S), C01G(H01G)
2.d Idealised Me refined as rotating group:
 C01L(H01I,H01J,H01K), C01Q(H01,HA,HB), C01R(H01N,H01O,H01P), C01S(H1,HC,HD)
;
_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
;
loop_
_space_group_symop_operation_xyz
'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
S001 S 0.4531(2) 0.62065(17) 0.50904(6) 0.0268(3) Uani 1 1 d . . . . .
S002 S -0.0161(2) 0.32573(16) 0.53715(6) 0.0251(3) Uani 1 1 d . . . . .
S003 S 0.5151(2) 0.14640(16) 0.44742(6) 0.0261(3) Uani 1 1 d . . . . .
S004 S 1.0314(2) 0.85578(17) 0.46143(6) 0.0252(3) Uani 1 1 d . . . . .
C005 C 0.1532(11) 0.2561(8) 0.6407(3) 0.0271(13) Uani 1 1 d . . . . .
H005 H 0.028762 0.304024 0.657227 0.033 Uiso 1 1 calc R U . . .
C006 C 0.3469(10) 0.2016(8) 0.5011(3) 0.0281(13) Uani 1 1 d . . . . .
C007 C 0.6512(9) 0.6496(8) 0.5678(2) 0.0241(12) Uani 1 1 d . . . . .
C008 C 0.3202(11) 0.1875(8) 0.6739(3) 0.0292(14) Uani 1 1 d . . . . .
C009 C 0.7821(10) 0.5681(8) 0.7121(3) 0.0287(14) Uani 1 1 d . . . . .
H009 H 0.646331 0.513044 0.719153 0.034 Uiso 1 1 calc R U . . .
C00A C -0.0125(11) 0.3451(8) 0.3358(3) 0.0291(14) Uani 1 1 d . . . . .
C00B C 0.6265(10) 0.7423(7) 0.4138(3) 0.0252(13) Uani 1 1 d . . . . .
C00C C 0.4578(10) 0.7125(8) 0.3718(3) 0.0255(13) Uani 1 1 d . . . . .
H00C H 0.322474 0.655368 0.378047 0.031 Uiso 1 1 calc R U . . .
C00D C 0.4788(11) 0.7635(8) 0.3202(3) 0.0287(13) Uani 1 1 d . . . . .
C00E C 0.3058(11) 0.1868(8) 0.7314(3) 0.0294(13) Uani 1 1 d . . . . .
H00E H 0.182603 0.234806 0.748503 0.035 Uiso 1 1 calc R U . . .
C00F C 0.4639(11) 0.1190(8) 0.7637(3) 0.0301(13) Uani 1 1 d . . . . .
C00G C 0.6701(10) 0.0493(8) 0.6821(3) 0.0280(14) Uani 1 1 d . . . . .
H00G H 0.793562 -0.000555 0.665737 0.034 Uiso 1 1 calc R U . . .
C00H C 0.1742(10) 0.2520(8) 0.5844(3) 0.0293(14) Uani 1 1 d . . . . .
C00I C 0.8439(10) 0.7650(8) 0.5002(3) 0.0265(13) Uani 1 1 d . . . . .
C00J C 0.6834(10) 0.8543(7) 0.3107(3) 0.0246(12) Uani 1 1 d . . . . .
C00K C 0.7978(10) 0.6211(9) 0.6597(3) 0.0283(14) Uani 1 1 d . . . . .
C00L C 0.1360(9) 0.2861(7) 0.4260(3) 0.0231(12) Uani 1 1 d . . . . .
C00M C 0.3307(11) 0.7970(9) 0.2268(3) 0.0332(15) Uani 1 1 d . . . . .
H00M H 0.210790 0.778369 0.198374 0.040 Uiso 1 1 calc R U . . .
C00N C 0.6226(11) 0.5939(8) 0.6173(3) 0.0264(13) Uani 1 1 d . . . . .
H00N H 0.485805 0.537541 0.622888 0.032 Uiso 1 1 calc R U . . .
C00O C 0.8605(11) 0.8812(8) 0.3535(3) 0.0279(14) Uani 1 1 d . . . . .
H00O H 0.997974 0.936149 0.347587 0.033 Uiso 1 1 calc R U . . .
C00P C 1.1798(12) 0.7343(10) 0.6942(3) 0.0345(16) Uani 1 1 d . . . . .
H00P H 1.316853 0.790160 0.688541 0.041 Uiso 1 1 calc R U . . .
C00Q C -0.0264(11) 0.3533(8) 0.3932(3) 0.0284(14) Uani 1 1 d . . . . .
H00Q H -0.147467 0.405097 0.410117 0.034 Uiso 1 1 calc R U . . .
C00R C 0.8556(10) 0.7317(8) 0.5567(3) 0.0257(13) Uani 1 1 d . . . . .
C00S C 0.3645(10) 0.1842(8) 0.5583(2) 0.0266(13) Uani 1 1 d . . . . .
C00T C 0.1554(9) 0.2732(8) 0.4828(3) 0.0247(12) Uani 1 1 d . . . . .
C00U C 0.3224(10) 0.2173(8) 0.3993(3) 0.0257(12) Uani 1 1 d . . . . .
C00V C 0.9538(12) 0.5927(10) 0.7529(3) 0.0379(16) Uani 1 1 d . . . . .
H00V H 0.939754 0.551203 0.787052 0.045 Uiso 1 1 calc R U . . .
C00W C 1.0038(10) 0.7077(8) 0.6505(3) 0.0266(13) Uani 1 1 d . . . . .
C00X C 0.1724(10) 0.2717(8) 0.3094(3) 0.0275(13) Uani 1 1 d . . . . .
C00Y C 0.5532(11) 0.9490(9) 0.1626(3) 0.0348(14) Uani 1 1 d . . . . .
H00A H 0.587169 1.071520 0.169797 0.042 Uiso 1 1 calc R U . . .
H00B H 0.407570 0.927373 0.140111 0.042 Uiso 1 1 calc R U . . .
C00Z C 0.4467(11) 0.1136(8) 0.8244(3) 0.0354(14) Uani 1 1 d . . . . .
H00D H 0.448351 -0.004274 0.830736 0.042 Uiso 1 1 calc R U . . .
H00F H 0.301004 0.154840 0.834612 0.042 Uiso 1 1 calc R U . . .
C010 C 0.5092(10) 0.1201(8) 0.6478(3) 0.0253(13) Uani 1 1 d . . . . .
C011 C 0.5263(9) 0.1178(7) 0.5903(3) 0.0231(12) Uani 1 1 d . . . . .
H011 H 0.650188 0.070306 0.573375 0.028 Uiso 1 1 calc R U . . .
C012 C 0.5321(11) 0.8879(8) 0.2176(3) 0.0286(13) Uani 1 1 d . . . . .
C013 C 0.3083(10) 0.7369(8) 0.2758(3) 0.0283(14) Uani 1 1 d . . . . .
H013 H 0.173905 0.675357 0.280221 0.034 Uiso 1 1 calc R U . . .
C014 C 0.3411(11) 0.2091(8) 0.3434(3) 0.0259(13) Uani 1 1 d . . . . .
H014 H 0.466487 0.161581 0.327278 0.031 Uiso 1 1 calc R U . . .
C015 C 0.6522(10) 0.0510(8) 0.7370(3) 0.0273(13) Uani 1 1 d . . . . .
H015 H 0.766052 0.006575 0.758704 0.033 Uiso 1 1 calc R U . . .
C016 C 0.1821(11) 0.2642(9) 0.2519(3) 0.0295(14) Uani 1 1 d . . . . .
H016 H 0.306314 0.217770 0.234897 0.035 Uiso 1 1 calc R U . . .
C017 C 0.7029(12) 0.9156(9) 0.2594(3) 0.0342(15) Uani 1 1 d . . . . .
H017 H 0.836298 0.976705 0.253955 0.041 Uiso 1 1 calc R U . . .
C018 C -0.1679(13) 0.3943(9) 0.2453(3) 0.0375(16) Uani 1 1 d . . . . .
H018 H -0.283849 0.434618 0.223095 0.045 Uiso 1 1 calc R U . . .
C019 C 0.7353(10) 0.8671(8) 0.1282(3) 0.0330(13) Uani 1 1 d . . . . .
H019 H 0.882641 0.906801 0.149035 0.040 Uiso 1 1 calc R U . . .
C01A C 0.6333(12) 0.2168(9) 0.8636(3) 0.0399(15) Uani 1 1 d . . . . .
H01Q H 0.777959 0.185140 0.848640 0.048 Uiso 1 1 calc R U . . .
C01B C 1.0281(10) 0.7643(8) 0.5989(3) 0.0277(13) Uani 1 1 d . . . . .
H01B H 1.161919 0.824344 0.593169 0.033 Uiso 1 1 calc R U . . .
C01C C -0.1818(12) 0.4069(8) 0.3008(3) 0.0299(14) Uani 1 1 d . . . . .
H01R H -0.305423 0.457260 0.316898 0.036 Uiso 1 1 calc R U . . .
C01D C 0.0138(12) 0.3231(9) 0.2192(3) 0.0337(14) Uani 1 1 d . . . . .
H01S H 0.020686 0.315718 0.180007 0.040 Uiso 1 1 calc R U . . .
C01E C 0.6429(10) 0.7121(7) 0.4702(3) 0.0255(12) Uani 1 1 d . . . . .
C01F C 0.8326(10) 0.8280(8) 0.4030(3) 0.0261(13) Uani 1 1 d . . . . .
C01G C 1.1543(11) 0.6811(9) 0.7438(3) 0.0358(15) Uani 1 1 d . . . . .
H01G H 1.272040 0.703220 0.772739 0.043 Uiso 1 1 calc R U . . .
C01H C 0.6209(11) 0.4046(9) 0.8631(3) 0.0384(14) Uani 1 1 d . . . . .
H01T H 0.622537 0.425311 0.824083 0.046 Uiso 1 1 calc R U . . .
H01U H 0.757319 0.462500 0.884182 0.046 Uiso 1 1 calc R U . . .
C01I C 0.7176(11) 0.6762(8) 0.1234(3) 0.0365(14) Uani 1 1 d . . . . .
H01A H 0.849474 0.632344 0.105535 0.044 Uiso 1 1 calc R U . . .
H01C H 0.725202 0.646763 0.161494 0.044 Uiso 1 1 calc R U . . .
C01J C 0.5101(12) 0.5877(9) 0.0909(3) 0.0426(15) Uani 1 1 d . . . . .
H01D H 0.518680 0.592899 0.050704 0.051 Uiso 1 1 calc R U . . .
H01E H 0.377656 0.646366 0.102901 0.051 Uiso 1 1 calc R U . . .
C01K C 0.7327(12) 0.9306(9) 0.0720(3) 0.0416(15) Uani 1 1 d . . . . .
H01F H 0.585245 0.898199 0.051184 0.050 Uiso 1 1 calc R U . . .
H01H H 0.750142 1.054250 0.078908 0.050 Uiso 1 1 calc R U . . .
C01L C 0.9139(13) 0.8649(10) 0.0357(3) 0.0474(17) Uani 1 1 d . . . . .
H01I H 0.909151 0.917935 0.002037 0.071 Uiso 1 1 calc R U . . .
H01J H 0.888735 0.743497 0.025210 0.071 Uiso 1 1 calc R U . . .
H01K H 1.060465 0.890988 0.056660 0.071 Uiso 1 1 calc R U . . .
C01M C 0.6382(14) 0.1700(10) 0.9224(3) 0.0483(17) Uani 1 1 d . . . . .
H01V H 0.491096 0.190001 0.936869 0.058 Uiso 1 1 calc R U . . .
H01W H 0.659711 0.048943 0.919838 0.058 Uiso 1 1 calc R U . . .
C01N C 0.4445(14) 0.6737(10) 0.8973(3) 0.0496(18) Uani 1 1 d . . . . .
H01X H 0.573044 0.710332 0.925129 0.059 Uiso 1 1 calc R U . . .
H01Y H 0.478197 0.712597 0.861981 0.059 Uiso 1 1 calc R U . . .
C01O C 0.4174(13) 0.4838(9) 0.8877(3) 0.0456(16) Uani 1 1 d . . . . .
H01Z H 0.282761 0.447046 0.861861 0.055 Uiso 1 1 calc R U . . .
H H 0.394975 0.444194 0.923542 0.055 Uiso 1 1 calc R U . . .
C01P C 0.4813(16) 0.4063(11) 0.0992(4) 0.063(2) Uani 1 1 d . . . . .
H01L H 0.618480 0.350187 0.089505 0.075 Uiso 1 1 calc R U . . .
H01M H 0.464436 0.402120 0.139096 0.075 Uiso 1 1 calc R U . . .
C01Q C 0.2381(17) 0.7547(12) 0.9177(5) 0.071(3) Uani 1 1 d . . . . .
H01 H 0.114262 0.729573 0.888552 0.106 Uiso 1 1 calc R U . . .
HA H 0.269263 0.876039 0.926576 0.106 Uiso 1 1 calc R U . . .
HB H 0.197539 0.710796 0.951284 0.106 Uiso 1 1 calc R U . . .
C01R C 0.2831(17) 0.3102(12) 0.0647(4) 0.068(2) Uani 1 1 d . . . . .
H01N H 0.296895 0.314780 0.025109 0.102 Uiso 1 1 calc R U . . .
H01O H 0.145197 0.360136 0.075763 0.102 Uiso 1 1 calc R U . . .
H01P H 0.278612 0.193474 0.071037 0.102 Uiso 1 1 calc R U . . .
C01S C 0.8177(18) 0.2646(13) 0.9637(4) 0.069(3) Uani 1 1 d . . . . .
H1 H 0.963559 0.252136 0.948774 0.103 Uiso 1 1 calc R U . . .
HC H 0.818507 0.219745 0.999002 0.103 Uiso 1 1 calc R U . . .
HD H 0.787565 0.383321 0.970263 0.103 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
C01E S001 C007 90.7(3) . . ?
C00H S002 C00T 90.8(3) . . ?
C006 S003 C00U 90.9(3) . . ?
C00I S004 C01F 90.8(3) . . ?
C008 C005 H005 120.3 . . ?
C00H C005 H005 120.3 . . ?
C00H C005 C008 119.3(6) . . ?
C00S C006 S003 132.9(5) . . ?
C00T C006 S003 111.9(4) . . ?
C00T C006 C00S 115.1(5) . . ?
C00N C007 S001 125.4(5) . . ?
C00N C007 C00R 122.7(6) . . ?
C00R C007 S001 111.8(4) . . ?
C005 C008 C010 118.7(6) . . ?
C00E C008 C005 121.6(6) . . ?
C00E C008 C010 119.6(6) . . ?
C00K C009 H009 118.7 . . ?
C00V C009 H009 118.7 . . ?
C00V C009 C00K 122.6(6) . . ?
C00Q C00A C00X 120.9(6) . . ?
C00Q C00A C01C 121.8(6) . . ?
C01C C00A C00X 117.3(6) . . ?
C00C C00B C01E 132.8(6) . . ?
C00C C00B C01F 118.0(6) . . ?
C01E C00B C01F 109.1(5) . . ?
C00B C00C H00C 119.0 . . ?
C00B C00C C00D 121.9(6) . . ?
C00D C00C H00C 119.0 . . ?
C00C C00D C00J 119.3(6) . . ?
C00C C00D C013 123.9(6) . . ?
C013 C00D C00J 116.8(6) . . ?
C008 C00E H00E 118.9 . . ?
C00F C00E C008 122.2(6) . . ?
C00F C00E H00E 118.9 . . ?
C00E C00F C00Z 122.5(6) . . ?
C00E C00F C015 117.7(6) . . ?
C015 C00F C00Z 119.7(5) . . ?
C010 C00G H00G 119.0 . . ?
C015 C00G H00G 119.0 . . ?
C015 C00G C010 122.0(6) . . ?
C005 C00H S002 125.7(5) . . ?
C005 C00H C00S 121.7(6) . . ?
C00S C00H S002 112.6(5) . . ?
C00R C00I S004 133.4(5) . . ?
C01E C00I S004 112.9(4) . . ?
C01E C00I C00R 113.7(5) . . ?
C00O C00J C00D 118.9(6) . . ?
C00O C00J C017 121.0(6) . . ?
C017 C00J C00D 120.1(6) . . ?
C009 C00K C00W 117.7(6) . . ?
C00N C00K C009 122.8(6) . . ?
C00N C00K C00W 119.5(6) . . ?
C00Q C00L C00T 131.5(6) . . ?
C00Q C00L C00U 117.9(6) . . ?
C00T C00L C00U 110.7(5) . . ?
C012 C00M H00M 119.4 . . ?
C013 C00M H00M 119.4 . . ?
C013 C00M C012 121.2(6) . . ?
C007 C00N C00K 119.2(6) . . ?
C007 C00N H00N 120.4 . . ?
C00K C00N H00N 120.4 . . ?
C00J C00O H00O 120.2 . . ?
C01F C00O C00J 119.5(6) . . ?
C01F C00O H00O 120.2 . . ?
C00W C00P H00P 119.5 . . ?
C01G C00P H00P 119.5 . . ?
C01G C00P C00W 121.0(7) . . ?
C00A C00Q H00Q 119.7 . . ?
C00L C00Q C00A 120.6(6) . . ?
C00L C00Q H00Q 119.7 . . ?
C007 C00R C00I 110.7(5) . . ?
C01B C00R C007 118.7(6) . . ?
C01B C00R C00I 130.6(6) . . ?
C006 C00S C00H 109.7(5) . . ?
C011 C00S C006 131.2(6) . . ?
C011 C00S C00H 119.1(5) . . ?
C006 C00T S002 111.7(4) . . ?
C006 C00T C00L 114.9(5) . . ?
C00L C00T S002 133.4(4) . . ?
C00L C00U S003 111.5(4) . . ?
C014 C00U S003 125.8(5) . . ?
C014 C00U C00L 122.6(6) . . ?
C009 C00V H00V 120.4 . . ?
C009 C00V C01G 119.3(6) . . ?
C01G C00V H00V 120.4 . . ?
C00P C00W C00K 118.6(6) . . ?
C01B C00W C00K 120.0(6) . . ?
C01B C00W C00P 121.3(6) . . ?
C014 C00X C00A 118.1(6) . . ?
C016 C00X C00A 119.8(6) . . ?
C016 C00X C014 122.0(6) . . ?
H00A C00Y H00B 107.6 . . ?
C012 C00Y H00A 108.7 . . ?
C012 C00Y H00B 108.7 . . ?
C012 C00Y C019 114.3(5) . . ?
C019 C00Y H00A 108.7 . . ?
C019 C00Y H00B 108.7 . . ?
C00F C00Z H00D 108.6 . . ?
C00F C00Z H00F 108.6 . . ?
C00F C00Z C01A 114.7(5) . . ?
H00D C00Z H00F 107.6 . . ?
C01A C00Z H00D 108.6 . . ?
C01A C00Z H00F 108.6 . . ?
C00G C010 C008 117.0(6) . . ?
C011 C010 C008 120.7(5) . . ?
C011 C010 C00G 122.2(5) . . ?
C00S C011 C010 120.4(5) . . ?
C00S C011 H011 119.8 . . ?
C010 C011 H011 119.8 . . ?
C00M C012 C00Y 119.8(6) . . ?
C017 C012 C00M 118.7(6) . . ?
C017 C012 C00Y 121.5(6) . . ?
C00D C013 H013 119.0 . . ?
C00M C013 C00D 122.1(6) . . ?
C00M C013 H013 119.0 . . ?
C00U C014 C00X 119.8(6) . . ?
C00U C014 H014 120.1 . . ?
C00X C014 H014 120.1 . . ?
C00F C015 H015 119.3 . . ?
C00G C015 C00F 121.4(5) . . ?
C00G C015 H015 119.3 . . ?
C00X C016 H016 119.3 . . ?
C01D C016 C00X 121.3(6) . . ?
C01D C016 H016 119.3 . . ?
C00J C017 H017 119.5 . . ?
C012 C017 C00J 121.1(7) . . ?
C012 C017 H017 119.5 . . ?
C01C C018 H018 119.0 . . ?
C01C C018 C01D 122.0(6) . . ?
C01D C018 H018 119.0 . . ?
C00Y C019 H019 106.9 . . ?
C01I C019 C00Y 112.1(5) . . ?
C01I C019 H019 106.9 . . ?
C01K C019 C00Y 109.8(5) . . ?
C01K C019 H019 106.9 . . ?
C01K C019 C01I 113.9(5) . . ?
C00Z C01A H01Q 106.7 . . ?
C01H C01A C00Z 112.2(5) . . ?
C01H C01A H01Q 106.7 . . ?
C01H C01A C01M 113.0(6) . . ?
C01M C01A C00Z 111.1(6) . . ?
C01M C01A H01Q 106.7 . . ?
C00R C01B C00W 119.7(6) . . ?
C00R C01B H01B 120.1 . . ?
C00W C01B H01B 120.1 . . ?
C00A C01C H01R 119.5 . . ?
C018 C01C C00A 120.9(7) . . ?
C018 C01C H01R 119.5 . . ?
C016 C01D C018 118.6(6) . . ?
C016 C01D H01S 120.7 . . ?
C018 C01D H01S 120.7 . . ?
C00B C01E S001 131.8(5) . . ?
C00I C01E S001 113.1(4) . . ?
C00I C01E C00B 115.1(5) . . ?
C00B C01F S004 111.9(4) . . ?
C00O C01F S004 125.8(5) . . ?
C00O C01F C00B 122.3(6) . . ?
C00P C01G C00V 120.8(7) . . ?
C00P C01G H01G 119.6 . . ?
C00V C01G H01G 119.6 . . ?
C01A C01H H01T 108.3 . . ?
C01A C01H H01U 108.3 . . ?
C01A C01H C01O 116.0(6) . . ?
H01T C01H H01U 107.4 . . ?
C01O C01H H01T 108.3 . . ?
C01O C01H H01U 108.3 . . ?
C019 C01I H01A 108.2 . . ?
C019 C01I H01C 108.2 . . ?
H01A C01I H01C 107.4 . . ?
C01J C01I C019 116.1(5) . . ?
C01J C01I H01A 108.2 . . ?
C01J C01I H01C 108.2 . . ?
C01I C01J H01D 109.1 . . ?
C01I C01J H01E 109.1 . . ?
C01I C01J C01P 112.3(6) . . ?
H01D C01J H01E 107.9 . . ?
C01P C01J H01D 109.1 . . ?
C01P C01J H01E 109.1 . . ?
C019 C01K H01F 108.7 . . ?
C019 C01K H01H 108.7 . . ?
H01F C01K H01H 107.6 . . ?
C01L C01K C019 114.3(5) . . ?
C01L C01K H01F 108.7 . . ?
C01L C01K H01H 108.7 . . ?
C01K C01L H01I 109.5 . . ?
C01K C01L H01J 109.5 . . ?
C01K C01L H01K 109.5 . . ?
H01I C01L H01J 109.5 . . ?
H01I C01L H01K 109.5 . . ?
H01J C01L H01K 109.5 . . ?
C01A C01M H01V 108.6 . . ?
C01A C01M H01W 108.6 . . ?
H01V C01M H01W 107.5 . . ?
C01S C01M C01A 114.8(7) . . ?
C01S C01M H01V 108.6 . . ?
C01S C01M H01W 108.6 . . ?
H01X C01N H01Y 107.8 . . ?
C01O C01N H01X 109.0 . . ?
C01O C01N H01Y 109.0 . . ?
C01Q C01N H01X 109.0 . . ?
C01Q C01N H01Y 109.0 . . ?
C01Q C01N C01O 112.9(7) . . ?
C01H C01O H01Z 109.2 . . ?
C01H C01O H 109.2 . . ?
C01N C01O C01H 112.1(6) . . ?
C01N C01O H01Z 109.2 . . ?
C01N C01O H 109.2 . . ?
H01Z C01O H 107.9 . . ?
C01J C01P H01L 108.7 . . ?
C01J C01P H01M 108.7 . . ?
H01L C01P H01M 107.6 . . ?
C01R C01P C01J 114.0(7) . . ?
C01R C01P H01L 108.7 . . ?
C01R C01P H01M 108.7 . . ?
C01N C01Q H01 109.5 . . ?
C01N C01Q HA 109.5 . . ?
C01N C01Q HB 109.5 . . ?
H01 C01Q HA 109.5 . . ?
H01 C01Q HB 109.5 . . ?
HA C01Q HB 109.5 . . ?
C01P C01R H01N 109.5 . . ?
C01P C01R H01O 109.5 . . ?
C01P C01R H01P 109.5 . . ?
H01N C01R H01O 109.5 . . ?
H01N C01R H01P 109.5 . . ?
H01O C01R H01P 109.5 . . ?
C01M C01S H1 109.5 . . ?
C01M C01S HC 109.5 . . ?
C01M C01S HD 109.5 . . ?
H1 C01S HC 109.5 . . ?
H1 C01S HD 109.5 . . ?
HC C01S HD 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
S001 C007 1.767(6) . ?
S001 C01E 1.742(6) . ?
S002 C00H 1.749(6) . ?
S002 C00T 1.755(6) . ?
S003 C006 1.735(7) . ?
S003 C00U 1.761(6) . ?
S004 C00I 1.728(7) . ?
S004 C01F 1.766(6) . ?
C005 H005 0.9500 . ?
C005 C008 1.426(8) . ?
C005 C00H 1.382(9) . ?
C006 C00S 1.416(9) . ?
C006 C00T 1.389(6) . ?
C007 C00N 1.368(9) . ?
C007 C00R 1.431(9) . ?
C008 C00E 1.410(9) . ?
C008 C010 1.438(8) . ?
C009 H009 0.9500 . ?
C009 C00K 1.412(9) . ?
C009 C00V 1.361(10) . ?
C00A C00Q 1.397(9) . ?
C00A C00X 1.439(9) . ?
C00A C01C 1.435(9) . ?
C00B C00C 1.369(9) . ?
C00B C01E 1.425(8) . ?
C00B C01F 1.452(8) . ?
C00C H00C 0.9500 . ?
C00C C00D 1.392(9) . ?
C00D C00J 1.453(9) . ?
C00D C013 1.414(9) . ?
C00E H00E 0.9500 . ?
C00E C00F 1.374(9) . ?
C00F C00Z 1.497(9) . ?
C00F C015 1.442(9) . ?
C00G H00G 0.9500 . ?
C00G C010 1.428(8) . ?
C00G C015 1.347(9) . ?
C00H C00S 1.445(9) . ?
C00I C00R 1.437(8) . ?
C00I C01E 1.377(7) . ?
C00J C00O 1.415(9) . ?
C00J C017 1.421(9) . ?
C00K C00N 1.401(9) . ?
C00K C00W 1.442(9) . ?
C00L C00Q 1.396(8) . ?
C00L C00T 1.399(9) . ?
C00L C00U 1.434(8) . ?
C00M H00M 0.9500 . ?
C00M C012 1.436(10) . ?
C00M C013 1.366(9) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C01F 1.357(9) . ?
C00P H00P 0.9500 . ?
C00P C00W 1.426(9) . ?
C00P C01G 1.356(10) . ?
C00Q H00Q 0.9500 . ?
C00R C01B 1.389(9) . ?
C00S C011 1.379(8) . ?
C00U C014 1.366(9) . ?
C00V H00V 0.9500 . ?
C00V C01G 1.421(10) . ?
C00W C01B 1.414(9) . ?
C00X C014 1.421(9) . ?
C00X C016 1.397(9) . ?
C00Y H00A 0.9900 . ?
C00Y H00B 0.9900 . ?
C00Y C012 1.505(9) . ?
C00Y C019 1.548(8) . ?
C00Z H00D 0.9900 . ?
C00Z H00F 0.9900 . ?
C00Z C01A 1.539(10) . ?
C010 C011 1.409(9) . ?
C011 H011 0.9500 . ?
C012 C017 1.375(9) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C016 C01D 1.387(9) . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C018 C01C 1.347(10) . ?
C018 C01D 1.413(10) . ?
C019 H019 1.0000 . ?
C019 C01I 1.532(9) . ?
C019 C01K 1.529(9) . ?
C01A H01Q 1.0000 . ?
C01A C01H 1.529(10) . ?
C01A C01M 1.532(10) . ?
C01B H01B 0.9500 . ?
C01C H01R 0.9500 . ?
C01D H01S 0.9500 . ?
C01G H01G 0.9500 . ?
C01H H01T 0.9900 . ?
C01H H01U 0.9900 . ?
C01H C01O 1.532(10) . ?
C01I H01A 0.9900 . ?
C01I H01C 0.9900 . ?
C01I C01J 1.512(10) . ?
C01J H01D 0.9900 . ?
C01J H01E 0.9900 . ?
C01J C01P 1.516(11) . ?
C01K H01F 0.9900 . ?
C01K H01H 0.9900 . ?
C01K C01L 1.523(9) . ?
C01L H01I 0.9800 . ?
C01L H01J 0.9800 . ?
C01L H01K 0.9800 . ?
C01M H01V 0.9900 . ?
C01M H01W 0.9900 . ?
C01M C01S 1.512(12) . ?
C01N H01X 0.9900 . ?
C01N H01Y 0.9900 . ?
C01N C01O 1.520(10) . ?
C01N C01Q 1.517(11) . ?
C01O H01Z 0.9900 . ?
C01O H 0.9900 . ?
C01P H01L 0.9900 . ?
C01P H01M 0.9900 . ?
C01P C01R 1.512(13) . ?
C01Q H01 0.9800 . ?
C01Q HA 0.9800 . ?
C01Q HB 0.9800 . ?
C01R H01N 0.9800 . ?
C01R H01O 0.9800 . ?
C01R H01P 0.9800 . ?
C01S H1 0.9800 . ?
C01S HC 0.9800 . ?
C01S HD 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
S001 C007 C00N C00K 177.8(5) . . . . ?
S001 C007 C00R C00I -1.1(6) . . . . ?
S001 C007 C00R C01B 179.7(5) . . . . ?
S002 C00H C00S C006 1.9(7) . . . . ?
S002 C00H C00S C011 -178.6(5) . . . . ?
S003 C006 C00S C00H -179.7(6) . . . . ?
S003 C006 C00S C011 0.8(12) . . . . ?
S003 C006 C00T S002 179.1(4) . . . . ?
S003 C006 C00T C00L 0.2(6) . . . . ?
S003 C00U C014 C00X -179.9(5) . . . . ?
S004 C00I C00R C007 -178.9(5) . . . . ?
S004 C00I C00R C01B 0.2(11) . . . . ?
S004 C00I C01E S001 -179.9(4) . . . . ?
S004 C00I C01E C00B -0.3(5) . . . . ?
C005 C008 C00E C00F 179.1(7) . . . . ?
C005 C008 C010 C00G -178.7(6) . . . . ?
C005 C008 C010 C011 -1.6(10) . . . . ?
C005 C00H C00S C006 -177.8(6) . . . . ?
C005 C00H C00S C011 1.7(10) . . . . ?
C006 S003 C00U C00L 1.6(5) . . . . ?
C006 S003 C00U C014 -177.9(6) . . . . ?
C006 C00S C011 C010 177.8(6) . . . . ?
C007 S001 C01E C00B 179.3(6) . . . . ?
C007 S001 C01E C00I -1.2(4) . . . . ?
C007 C00R C01B C00W 3.7(9) . . . . ?
C008 C005 C00H S002 178.6(5) . . . . ?
C008 C005 C00H C00S -1.8(10) . . . . ?
C008 C00E C00F C00Z -178.3(6) . . . . ?
C008 C00E C00F C015 1.7(10) . . . . ?
C008 C010 C011 C00S 1.6(9) . . . . ?
C009 C00K C00N C007 179.9(6) . . . . ?
C009 C00K C00W C00P 0.3(9) . . . . ?
C009 C00K C00W C01B -179.7(6) . . . . ?
C009 C00V C01G C00P -3.0(11) . . . . ?
C00A C00X C014 C00U 1.1(10) . . . . ?
C00A C00X C016 C01D -1.4(10) . . . . ?
C00B C00C C00D C00J -1.4(9) . . . . ?
C00B C00C C00D C013 -179.3(6) . . . . ?
C00C C00B C01E S001 1.1(11) . . . . ?
C00C C00B C01E C00I -178.4(6) . . . . ?
C00C C00B C01F S004 -179.9(4) . . . . ?
C00C C00B C01F C00O 1.2(9) . . . . ?
C00C C00D C00J C00O 3.1(9) . . . . ?
C00C C00D C00J C017 -176.4(6) . . . . ?
C00C C00D C013 C00M 176.3(6) . . . . ?
C00D C00J C00O C01F -2.7(9) . . . . ?
C00D C00J C017 C012 -1.2(10) . . . . ?
C00E C008 C010 C00G 2.3(9) . . . . ?
C00E C008 C010 C011 179.4(6) . . . . ?
C00E C00F C00Z C01A -116.1(7) . . . . ?
C00E C00F C015 C00G -1.9(10) . . . . ?
C00F C00Z C01A C01H 67.0(7) . . . . ?
C00F C00Z C01A C01M -165.6(6) . . . . ?
C00G C010 C011 C00S 178.5(6) . . . . ?
C00H S002 C00T C006 0.5(4) . . . . ?
C00H S002 C00T C00L 179.2(7) . . . . ?
C00H C005 C008 C00E -179.3(6) . . . . ?
C00H C005 C008 C010 1.7(10) . . . . ?
C00H C00S C011 C010 -1.6(10) . . . . ?
C00I S004 C01F C00B -2.4(5) . . . . ?
C00I S004 C01F C00O 176.4(6) . . . . ?
C00I C00R C01B C00W -175.4(6) . . . . ?
C00J C00D C013 C00M -1.7(10) . . . . ?
C00J C00O C01F S004 -178.2(5) . . . . ?
C00J C00O C01F C00B 0.5(9) . . . . ?
C00K C009 C00V C01G 2.7(11) . . . . ?
C00K C00W C01B C00R -2.0(9) . . . . ?
C00L C00U C014 C00X 0.6(10) . . . . ?
C00M C012 C017 C00J 0.8(10) . . . . ?
C00N C007 C00R C00I 175.7(6) . . . . ?
C00N C007 C00R C01B -3.6(9) . . . . ?
C00N C00K C00W C00P 179.9(6) . . . . ?
C00N C00K C00W C01B -0.1(9) . . . . ?
C00O C00J C017 C012 179.2(6) . . . . ?
C00P C00W C01B C00R 178.1(6) . . . . ?
C00Q C00A C00X C014 -0.5(10) . . . . ?
C00Q C00A C00X C016 179.7(6) . . . . ?
C00Q C00A C01C C018 -178.5(7) . . . . ?
C00Q C00L C00T S002 3.2(11) . . . . ?
C00Q C00L C00T C006 -178.2(6) . . . . ?
C00Q C00L C00U S003 177.6(5) . . . . ?
C00Q C00L C00U C014 -2.8(9) . . . . ?
C00R C007 C00N C00K 1.5(10) . . . . ?
C00R C00I C01E S001 0.8(5) . . . . ?
C00R C00I C01E C00B -179.6(6) . . . . ?
C00S C006 C00T S002 0.5(6) . . . . ?
C00S C006 C00T C00L -178.4(6) . . . . ?
C00T S002 C00H C005 178.3(7) . . . . ?
C00T S002 C00H C00S -1.4(5) . . . . ?
C00T C006 C00S C00H -1.5(7) . . . . ?
C00T C006 C00S C011 179.0(6) . . . . ?
C00T C00L C00Q C00A -177.4(6) . . . . ?
C00T C00L C00U S003 -1.8(7) . . . . ?
C00T C00L C00U C014 177.8(6) . . . . ?
C00U S003 C006 C00S 177.2(7) . . . . ?
C00U S003 C006 C00T -1.0(4) . . . . ?
C00U C00L C00Q C00A 3.4(9) . . . . ?
C00U C00L C00T S002 -177.5(5) . . . . ?
C00U C00L C00T C006 1.1(7) . . . . ?
C00V C009 C00K C00N 179.1(6) . . . . ?
C00V C009 C00K C00W -1.4(10) . . . . ?
C00W C00K C00N C007 0.3(9) . . . . ?
C00W C00P C01G C00V 2.0(11) . . . . ?
C00X C00A C00Q C00L -1.8(10) . . . . ?
C00X C00A C01C C018 0.7(10) . . . . ?
C00X C016 C01D C018 1.1(11) . . . . ?
C00Y C012 C017 C00J -178.7(6) . . . . ?
C00Y C019 C01I C01J 65.7(7) . . . . ?
C00Y C019 C01K C01L 177.0(6) . . . . ?
C00Z C00F C015 C00G 178.1(6) . . . . ?
C00Z C01A C01H C01O 66.8(8) . . . . ?
C00Z C01A C01M C01S 179.6(7) . . . . ?
C010 C008 C00E C00F -2.0(10) . . . . ?
C010 C00G C015 C00F 2.5(10) . . . . ?
C012 C00M C013 C00D 1.3(10) . . . . ?
C012 C00Y C019 C01I 49.0(7) . . . . ?
C012 C00Y C019 C01K 176.7(6) . . . . ?
C013 C00D C00J C00O -178.8(6) . . . . ?
C013 C00D C00J C017 1.6(9) . . . . ?
C013 C00M C012 C00Y 178.6(6) . . . . ?
C013 C00M C012 C017 -0.8(10) . . . . ?
C014 C00X C016 C01D 178.8(6) . . . . ?
C015 C00F C00Z C01A 63.9(8) . . . . ?
C015 C00G C010 C008 -2.7(10) . . . . ?
C015 C00G C010 C011 -179.7(6) . . . . ?
C016 C00X C014 C00U -179.1(6) . . . . ?
C017 C00J C00O C01F 176.9(6) . . . . ?
C019 C00Y C012 C00M -114.9(7) . . . . ?
C019 C00Y C012 C017 64.5(8) . . . . ?
C019 C01I C01J C01P -167.1(6) . . . . ?
C01A C01H C01O C01N 167.3(6) . . . . ?
C01C C00A C00Q C00L 177.3(6) . . . . ?
C01C C00A C00X C014 -179.7(6) . . . . ?
C01C C00A C00X C016 0.5(9) . . . . ?
C01C C018 C01D C016 0.2(11) . . . . ?
C01D C018 C01C C00A -1.1(11) . . . . ?
C01E S001 C007 C00N -175.3(6) . . . . ?
C01E S001 C007 C00R 1.3(5) . . . . ?
C01E C00B C00C C00D 176.1(6) . . . . ?
C01E C00B C01F S004 2.5(6) . . . . ?
C01E C00B C01F C00O -176.3(6) . . . . ?
C01E C00I C00R C007 0.2(7) . . . . ?
C01E C00I C00R C01B 179.3(6) . . . . ?
C01F S004 C00I C00R -179.4(6) . . . . ?
C01F S004 C00I C01E 1.6(4) . . . . ?
C01F C00B C00C C00D -0.7(9) . . . . ?
C01F C00B C01E S001 178.1(5) . . . . ?
C01F C00B C01E C00I -1.4(6) . . . . ?
C01G C00P C00W C00K -0.6(10) . . . . ?
C01G C00P C00W C01B 179.3(6) . . . . ?
C01H C01A C01M C01S -53.3(9) . . . . ?
C01I C019 C01K C01L -56.4(8) . . . . ?
C01I C01J C01P C01R -176.6(8) . . . . ?
C01K C019 C01I C01J -59.8(7) . . . . ?
C01M C01A C01H C01O -59.6(8) . . . . ?
C01Q C01N C01O C01H 175.9(7) . . . . ?
