# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_190910_horie
_database_code_depnum_ccdc_archive 'CCDC 2111411'
loop_
_audit_author_name
_audit_author_address
'Yoshihisa Sei'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2021-09-23 deposited with the CCDC.	2022-02-16 downloaded from the CCDC.
;
_audit_creation_date             2021-09-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            9,10-bis(3-hexylthienyl)anthracene
_chemical_name_systematic        9,10-bis(3-hexylthienyl)anthracene
_chemical_formula_moiety         'C108 H110 S6, C36 H38 S2'
_chemical_formula_sum            'C144 H148 S8'
_chemical_formula_weight         2135.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         C50H50S4
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.9088(9)
_cell_length_b                   18.9894(9)
_cell_length_c                   19.8159(6)
_cell_angle_alpha                86.346(3)
_cell_angle_beta                 74.574(3)
_cell_angle_gamma                64.997(5)
_cell_volume                     5878.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15305
_cell_measurement_temperature    90
_cell_measurement_theta_max      74.4140
_cell_measurement_theta_min      3.5630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.797
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2280
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.519
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.026
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            77438
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.302
_diffrn_reflns_theta_min         3.365
_diffrn_ambient_temperature      90
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00   2.00   0.50   10.00    --  -46.45  28.00 -54.00   66
  2  ω    -21.00  28.00   0.50   10.00    --  -46.45  19.00 -90.00   98
  3  ω     40.00 121.00   0.50   10.00    --   46.45  28.00 -54.00  162
  4  ω     96.00 178.00   0.50   15.00    --  104.61  28.00 -54.00  164
  5  ω     95.00 178.00   0.50   15.00    --  104.61  15.00  60.00  166
  6  ω     74.00 100.00   0.50   15.00    --  104.61 -97.00  89.33   52
  7  ω     59.00 105.00   0.50   15.00    --  104.61 -98.00  20.41   92
  8  ω     86.00 111.00   0.50   15.00    --  104.61-125.00 -30.00   50
  9  ω     68.00 104.00   0.50   15.00    --  104.61 -94.00 -60.00   72
 10  ω     54.00 103.00   0.50   15.00    --  104.61 -94.00-120.00   98
 11  ω     97.00 122.00   0.50   15.00    --  104.61-138.00-157.85   50
 12  ω     66.00  93.00   0.50   10.00    --   46.45-125.00-150.00   54
 13  ω     33.00 109.00   0.50   15.00    --  104.61-125.00-150.00  152
 14  ω     41.00  71.00   0.50   15.00    --  104.61 -61.00-150.00   60
 15  ω     33.00 105.00   0.50   15.00    --  104.61-101.00-162.03  144
 16  ω     36.00  73.00   0.50   15.00    --  104.61 -61.00 -60.00   74
 17  ω     33.00  59.00   0.50   15.00    --  104.61 -61.00-120.00   52
 18  ω     33.00  72.00   0.50   15.00    --  104.61 -61.00-180.00   78
 19  ω     36.00  70.00   0.50   15.00    --  104.61 -61.00 -90.00   68
 20  ω     33.00  72.00   0.50   15.00    --  104.61 -61.00 -30.00   78
 21  ω     33.00  74.00   0.50   15.00    --  104.61-125.00 -30.00   82
 22  ω     35.00  93.00   0.50   10.00    --   46.45-125.00   0.00  116
 23  ω     38.00  64.00   0.50   15.00    --  104.61 -97.00  89.33   52
 24  ω     32.00  99.00   0.50   15.00    --  104.61-125.00 150.00  134
 25  ω      6.00  67.00   0.50   10.00    --   46.45 -77.00 150.00  122
 26  ω    -13.00  14.00   0.50   10.00    --   46.45 -28.00 143.00   54
 27  ω    -25.00   5.00   0.50   10.00    --   46.45 -77.00 150.00   60
 28  ω    -15.00  12.00   0.50   10.00    --  -46.45  19.00  90.00   54
 29  ω    -22.00  27.00   0.50   10.00    --  -46.45  19.00 150.00   98
 30  ω    -57.00 -30.00   0.50   15.00    -- -102.00  61.00 150.00   54
 31  ω    -69.00 -30.00   0.50   15.00    -- -102.00  61.00 120.00   78
 32  ω    -83.00 -29.00   0.50   15.00    -- -102.00  77.00 120.00  108
 33  ω    -81.00 -41.00   0.50   15.00    -- -102.00 125.00   0.00   80
 34  ω    -77.00 -30.00   0.50   15.00    -- -102.00 125.00 -60.00   94
 35  ω    -58.00 -33.00   0.50   15.00    -- -102.00  61.00-150.00   50
 36  ω   -107.00 -55.00   0.50   15.00    -- -102.00 105.00 -78.88  104
 37  ω   -112.00 -86.00   0.50   15.00    -- -102.00 125.00   0.00   52
 38  ω   -122.00 -54.00   0.50   15.00    -- -102.00 139.00  11.93  136
 39  ω   -114.00 -35.00   0.50   10.00    --  -46.45 -28.00 143.00  158
 40  ω   -112.00 -82.00   0.50   15.00    -- -102.00-125.00 -30.00   60
 41  ω   -123.00 -91.00   0.50   15.00    -- -102.00 -30.00  30.00   64
 42  ω   -166.00-101.00   0.50   15.00    -- -102.00 -45.00-120.00  130
 43  ω   -175.00-134.00   0.50   15.00    -- -102.00 -30.00  30.00   82
 44  ω   -172.00-147.00   0.50   15.00    -- -102.00 -61.00  60.00   50
 45  ω   -174.00-104.00   0.50   15.00    -- -102.00 -28.00 143.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0956663000
_diffrn_orient_matrix_UB_12      0.0176769000
_diffrn_orient_matrix_UB_13      0.0213123000
_diffrn_orient_matrix_UB_21      0.0220416000
_diffrn_orient_matrix_UB_22      -0.0846128000
_diffrn_orient_matrix_UB_23      0.0208002000
_diffrn_orient_matrix_UB_31      -0.0069368000
_diffrn_orient_matrix_UB_32      0.0237978000
_diffrn_orient_matrix_UB_33      0.0750847000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13315
_reflns_number_total             23565
_reflns_odcompleteness_completeness 99.04
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_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)'
_refine_diff_density_max         1.334
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1374
_refine_ls_number_reflns         23565
_refine_ls_number_restraints     2717
_refine_ls_R_factor_all          0.1752
_refine_ls_R_factor_gt           0.1241
_refine_ls_restrained_S_all      1.331
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3415
_refine_ls_wR_factor_ref         0.3822
_refine_special_details          ?
_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. Restrained distances
 C11B-C7B
 4.7 with sigma of 0.001
 C1-C2
 1.5 with sigma of 0.001
 C11B-C9B
 2.4 with sigma of 0.001
 C9-C12
 3 with sigma of 0.001
 C10B-C12B
 2.9 with sigma of 0.001
 C1-C2 \\sim C2-C3 \\sim C3-C4 \\sim C4-C5 \\sim C5-C6 \\sim C7-C8 \\sim C8-C9
\\sim C9-C10 \\sim C10-C11 ~
 C11-C12 \\sim C1A-C2A \\sim C2A-C3A \\sim C3A-C4A \\sim C4A-C5A \\sim C5A-C6A
\\sim C7A-C8A \\sim C8A-C9A
 \\sim C9A-C10A \\sim C10A-C11A \\sim C11A-C12A \\sim C1B-C2B \\sim C2B-C3B
\\sim C3B-C4B \\sim C4B-C5B ~
 C5B-C6B \\sim C7B-C8B \\sim C8B-C9B \\sim C9B-C10B \\sim C10B-C11B \\sim
C11B-C12B \\sim C1C-C2C \\sim C2C-
 C3C \\sim C3C-C4C \\sim C4C-C5C \\sim C5C-C6C \\sim C7C-C8C \\sim C8C-C9C
\\sim C9C-C10C \\sim C10C-C11C ~
 C11C-C12C
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.02 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.02 and sigma
for terminal atoms of 0.02
4. Others
 Fixed Sof: H12D(0.5) H12E(0.5) H12F(0.5) H12G(0.5) H12H(0.5) H12I(0.5)
 H11E(0.5) H11F(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1B(H1BA,H1BB), C2B(H2BA,H2BB), C7A(H7AA,H7AB), C7B(H7BA,H7BB), C1(H1A,H1B),
 C3B(H3BA,H3BB), C9A(H9AA,H9AB), C8A(H8AA,H8AB), C4B(H4BA,H4BB), C1C(H1CA,H1CB),
  C7(H7A,H7B), C5B(H5BA,H5BB), C1A(H1AA,H1AB), C8B(H8BA,H8BB), C10A(H10A,H10B),
 C11A(H11A,H11B), C7C(H7CA,H7CB), C9B(H9BA,H9BB), C2C(H2CA,H2CB), C8C(H8CA,
 H8CB), C4C(H4CA,H4CB), C3C(H3CA,H3CB), C9C(H9CA,H9CB), C10B(H10C,H10D),
 C3A(H3AA,H3AB), C2A(H2AA,H2AB), C5C(H5CA,H5CB), C11C(H11C,H11D), C10C(H10E,
 H10F), C5A(H5AA,H5AB), C4A(H4AA,H4AB), C8(H8A,H8B), C2(H2A,H2B), C3(H3A,H3B),
 C9(H9A,H9B), C5(H5A,H5B), C4(H4A,H4B), C11(H11G,H11H), C10(H10G,H10H),
 C11B(H11E,H11F)
5.b Me refined with riding coordinates:
 C6B(H6BA,H6BB,H6BC), C12C(H12D,H12E,H12F), C12B(H12G,H12H,H12I)
5.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C13(H13), C34(H34), C1I(H1I), C1O(H1O), C1P(H1P), C1Q(H1Q),
 C1R(H1R), C1V(H1V), C1X(H1X), C1Y(H1Y), C1Z(H1Z), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C27(H27), C40(H40), C2F(H2F), C2G(H2G), C2I(H2I),
 C2J(H2J), C2L(H2L), C2N(H2N), C2P(H2P), C2Q(H2Q), C2R(H2R), C2S(H2S), C2T(H2T),
  C2V(H2V), C2X(H2X), C2Y(H2Y), C2Z(H2Z), C30(H30), C31(H31), C32(H32),
 C35(H35), C36(H36), C37(H37), C38(H38), C33(H33), C41(H41), C3E(H3E), C3F(H3F),
  C3H(H3H), C3I(H3I), C3L(H3L)
5.d Idealised Me refined as rotating group:
 C12A(H12A,H12B,H12C), C6C(H6CA,H6CB,H6CC), C6A(H6AA,H6AB,H6AC), C6(H6A,H6B,
 H6C), C12(H12J,H12K,H12L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S1 S 0.53819(11) 0.36091(8) 0.18132(7) 0.0616(4) Uani 1 1 d . U . . .
S2 S 0.39943(11) 0.56680(8) 0.36610(6) 0.0595(4) Uani 1 1 d . U . . .
S3 S 0.54843(10) 0.60656(8) 0.35271(6) 0.0587(4) Uani 1 1 d . U . . .
S4 S 0.48379(11) 0.18853(8) -0.06228(7) 0.0589(4) Uani 1 1 d . U . . .
S5 S 0.38408(11) 0.33343(8) 0.18477(7) 0.0643(4) Uani 1 1 d . U . . .
S6 S 0.67355(11) 0.07035(8) 0.36536(8) 0.0641(4) Uani 1 1 d . U . . .
S7 S 0.32143(11) 0.16309(8) -0.02829(8) 0.0637(4) Uani 1 1 d . U . . .
S8 S 0.53030(12) 0.03098(8) 0.35343(7) 0.0654(4) Uani 1 1 d . U . . .
C45 C 0.4052(4) 0.0862(3) 0.2378(3) 0.0543(12) Uani 1 1 d . U . . .
C46 C 0.3744(4) 0.1529(3) 0.1970(3) 0.0557(13) Uani 1 1 d . U . . .
C48 C 0.5722(4) 0.1887(3) -0.0421(3) 0.0570(13) Uani 1 1 d . U . . .
C58 C 0.7297(4) 0.2353(3) 0.2009(3) 0.0547(13) Uani 1 1 d . U . . .
C61 C 0.6354(4) 0.1128(3) -0.0305(3) 0.0579(13) Uani 1 1 d . U . . .
C62 C 0.3684(4) 0.3991(4) 0.4414(3) 0.0600(14) Uani 1 1 d . U . . .
C66 C 0.6540(4) 0.3141(3) 0.3110(3) 0.0571(13) Uani 1 1 d . U . . .
C68 C 0.7259(4) -0.0247(3) -0.0727(3) 0.0579(13) Uani 1 1 d . U . . .
C69 C 0.7620(4) 0.1675(3) 0.2394(3) 0.0550(13) Uani 1 1 d . U . . .
C70 C 0.6226(4) 0.3707(3) 0.1988(3) 0.0596(14) Uani 1 1 d . U . . .
C71 C 0.3273(4) 0.1695(3) 0.3454(3) 0.0562(13) Uani 1 1 d . U . . .
C72 C 0.6884(4) 0.2449(3) 0.3501(3) 0.0575(13) Uani 1 1 d . U . . .
C73 C 0.6826(4) 0.0552(3) -0.0869(3) 0.0580(13) Uani 1 1 d . U . . .
C14 C 0.5623(4) 0.2648(3) -0.0327(3) 0.0612(14) Uani 1 1 d . U . . .
C15 C 0.3236(4) 0.4806(3) 0.4449(3) 0.0591(13) Uani 1 1 d . U . . .
C16 C 0.6718(4) 0.3074(3) 0.2380(3) 0.0588(13) Uani 1 1 d . U . . .
C17 C 0.5516(5) -0.0462(3) 0.4067(3) 0.0622(14) Uani 1 1 d . U . . .
C18 C 0.3019(4) 0.1823(4) 0.4196(3) 0.0638(15) Uani 1 1 d . U . . .
H18 H 0.323256 0.139485 0.447401 0.077 Uiso 1 1 calc R U . . .
C19 C 0.4292(4) 0.2897(3) -0.0556(3) 0.0621(14) Uani 1 1 d . U . . .
C13 C 0.4015(4) 0.1422(3) 0.1228(3) 0.0583(14) Uani 1 1 d . U . . .
H13 H 0.383960 0.185774 0.094941 0.070 Uiso 1 1 calc R U . . .
C21 C 0.3224(4) 0.2268(3) 0.2312(3) 0.0581(13) Uani 1 1 d . U . . .
C34 C 0.4590(4) 0.0132(3) 0.2017(3) 0.0590(14) Uani 1 1 d . U . . .
H34 H 0.479710 -0.031383 0.227866 0.071 Uiso 1 1 calc R U . . .
C1D C 0.3843(4) 0.0972(3) 0.3119(3) 0.0555(13) Uani 1 1 d . U . . .
C1E C 0.6416(4) 0.0915(3) 0.0385(3) 0.0564(13) Uani 1 1 d . U . . .
C1F C 0.7265(4) -0.0451(3) -0.0034(3) 0.0557(13) Uani 1 1 d . U . . .
C1G C 0.2946(4) 0.2360(3) 0.3045(3) 0.0580(13) Uani 1 1 d . U . . .
C1H C 0.4339(4) 0.0333(3) 0.3527(3) 0.0595(14) Uani 1 1 d . U . . .
C1I C 0.7523(4) 0.2267(3) 0.1269(3) 0.0593(14) Uani 1 1 d . U . . .
H1I H 0.731339 0.271390 0.100969 0.071 Uiso 1 1 calc R U . . .
C1J C 0.3454(4) 0.4024(3) 0.5698(3) 0.0603(14) Uani 1 1 d . U . . .
C1K C 0.3108(4) 0.2965(3) 0.1887(3) 0.0586(13) Uani 1 1 d . U . . .
C1L C 0.7533(4) 0.1011(3) 0.3516(3) 0.0614(14) Uani 1 1 d . U . . .
C1M C 0.6893(4) 0.0123(3) 0.0517(3) 0.0587(13) Uani 1 1 d . U . . .
C1N C 0.7383(4) 0.1736(3) 0.3131(3) 0.0571(13) Uani 1 1 d . U . . .
C1O C 0.6930(4) -0.0070(4) 0.1219(3) 0.0631(15) Uani 1 1 d . U . . .
H1O H 0.724280 -0.059464 0.131305 0.076 Uiso 1 1 calc R U . . .
C1P C 0.4857(4) -0.0666(3) 0.4232(3) 0.0627(15) Uani 1 1 d . U . . .
H1P H 0.484795 -0.107693 0.452929 0.075 Uiso 1 1 calc R U . . .
C1Q C 0.8165(4) 0.0945(3) 0.2001(3) 0.0595(14) Uani 1 1 d . U . . .
H1Q H 0.839319 0.048809 0.224295 0.071 Uiso 1 1 calc R U . . .
C1R C 0.4066(4) 0.3544(3) 0.3771(3) 0.0643(15) Uani 1 1 d . U . . .
H1R H 0.400377 0.379672 0.334623 0.077 Uiso 1 1 calc R U . . .
C1S C 0.3793(4) 0.3590(3) 0.5052(3) 0.0585(13) Uani 1 1 d . U . . .
C1T C 0.4168(4) -0.0214(3) 0.3924(3) 0.0616(14) Uani 1 1 d . U . . .
C1U C 0.3433(5) 0.4048(3) 0.1292(3) 0.0639(14) Uani 1 1 d . U . . .
C1V C 0.3453(5) 0.3344(3) -0.0663(3) 0.0644(15) Uani 1 1 d . U . . .
H1V H 0.336442 0.386196 -0.077648 0.077 Uiso 1 1 calc R U . . .
C1W C 0.2536(4) 0.3367(3) 0.1494(3) 0.0632(14) Uani 1 1 d . U . . .
C1X C 0.6530(5) 0.0477(4) 0.1751(3) 0.0675(16) Uani 1 1 d . U . . .
H1X H 0.657987 0.033740 0.221154 0.081 Uiso 1 1 calc R U . . .
C1Y C 0.6307(5) -0.0864(3) 0.4307(3) 0.0635(15) Uani 1 1 d . U . . .
H1Y H 0.632441 -0.132089 0.454115 0.076 Uiso 1 1 calc R U . . .
C1Z C 0.4823(4) 0.3196(3) -0.0412(3) 0.0624(15) Uani 1 1 d . U . . .
H1Z H 0.465821 0.374073 -0.037255 0.075 Uiso 1 1 calc R U . . .
C20 C 0.6032(5) 0.1263(4) 0.1627(3) 0.0666(15) Uani 1 1 d . U . . .
H20 H 0.574133 0.164328 0.200716 0.080 Uiso 1 1 calc R U . . .
C1B C 0.6271(4) 0.2840(3) -0.0155(3) 0.0641(15) Uani 1 1 d D U . . .
H1BA H 0.662223 0.239733 0.008071 0.077 Uiso 1 1 calc R U . . .
H1BB H 0.597325 0.329659 0.018342 0.077 Uiso 1 1 calc R U . . .
C22 C 0.4816(4) 0.0051(3) 0.1316(3) 0.0629(14) Uani 1 1 d . U . . .
H22 H 0.517703 -0.044984 0.109098 0.076 Uiso 1 1 calc R U . . .
C23 C 0.5969(4) 0.1471(3) 0.0970(3) 0.0605(14) Uani 1 1 d . U . . .
H23 H 0.562270 0.199427 0.089638 0.073 Uiso 1 1 calc R U . . .
C24 C 0.4771(5) 0.6728(4) 0.2391(3) 0.0733(18) Uani 1 1 d . U . . .
H24 H 0.484193 0.703245 0.200025 0.088 Uiso 1 1 calc R U . . .
C25 C 0.8356(4) 0.0897(3) 0.1294(3) 0.0639(15) Uani 1 1 d . U . . .
H25 H 0.871615 0.040825 0.104650 0.077 Uiso 1 1 calc R U . . .
C26 C 0.2434(4) 0.1292(4) -0.0142(3) 0.0605(14) Uani 1 1 d . U . . .
C27 C 0.4526(4) 0.0694(3) 0.0908(3) 0.0636(15) Uani 1 1 d . U . . .
H27 H 0.468566 0.062531 0.041177 0.076 Uiso 1 1 calc R U . . .
C2B C 0.6862(4) 0.3017(3) -0.0775(2) 0.0598(14) Uani 1 1 d D U . . .
H2BA H 0.716986 0.255976 -0.111389 0.072 Uiso 1 1 calc R U . . .
H2BB H 0.651663 0.346005 -0.101406 0.072 Uiso 1 1 calc R U . . .
C29 C 0.6279(5) 0.4378(3) 0.1734(3) 0.0649(15) Uani 1 1 d . U . . .
C42 C 0.6226(5) 0.6332(4) 0.3679(3) 0.0673(16) Uani 1 1 d . U . . .
C28 C 0.5105(4) 0.4456(3) 0.1361(3) 0.0628(15) Uani 1 1 d . U . . .
C40 C 0.7656(4) -0.0813(4) -0.1304(3) 0.0633(14) Uani 1 1 d . U . . .
H40 H 0.793250 -0.134833 -0.121995 0.076 Uiso 1 1 calc R U . . .
C2D C 0.7289(5) -0.0138(4) 0.4012(3) 0.0644(15) Uani 1 1 d . U . . .
C2E C 0.2555(4) 0.2537(3) -0.0484(3) 0.0594(14) Uani 1 1 d . U . . .
C2F C 0.3760(4) 0.4615(3) 0.0993(3) 0.0646(15) Uani 1 1 d . U . . .
H2F H 0.343237 0.495670 0.070377 0.078 Uiso 1 1 calc R U . . .
C2G C 0.2752(5) 0.3985(3) 0.1158(3) 0.0657(15) Uani 1 1 d . U . . .
H2G H 0.243622 0.432696 0.086206 0.079 Uiso 1 1 calc R U . . .
C2H C 0.2950(4) 0.4826(4) 0.5740(3) 0.0620(14) Uani 1 1 d . U . . .
C2I C 0.5988(4) 0.3858(3) 0.3503(3) 0.0653(15) Uani 1 1 d . U . . .
H2I H 0.575314 0.431294 0.325996 0.078 Uiso 1 1 calc R U . . .
C2J C 0.4527(5) 0.2751(4) 0.3747(3) 0.0685(16) Uani 1 1 d . U . . .
H2J H 0.478622 0.246322 0.330844 0.082 Uiso 1 1 calc R U . . .
C2K C 0.2830(4) 0.5230(3) 0.5101(3) 0.0618(14) Uani 1 1 d . U . . .
C2L C 0.2768(4) 0.3211(3) -0.0641(3) 0.0630(14) Uani 1 1 d . U . . .
H2L H 0.231742 0.365232 -0.075332 0.076 Uiso 1 1 calc R U . . .
C2M C 0.5327(5) 0.6659(3) 0.2829(3) 0.0653(15) Uani 1 1 d . U . . .
C2N C 0.4180(5) 0.6466(4) 0.2404(3) 0.0703(17) Uani 1 1 d . U . . .
H2N H 0.394409 0.662254 0.201414 0.084 Uiso 1 1 calc R U . . .
C2O C 0.3285(4) 0.5247(3) 0.3802(3) 0.0645(15) Uani 1 1 d . U . . .
C2P C 0.6989(4) -0.0747(3) 0.4276(3) 0.0632(15) Uani 1 1 d . U . . .
H2P H 0.738893 -0.115483 0.447126 0.076 Uiso 1 1 calc R U . . .
C2Q C 0.4618(5) 0.2367(4) 0.4365(3) 0.0687(16) Uani 1 1 d . U . . .
H2Q H 0.491593 0.181581 0.434303 0.082 Uiso 1 1 calc R U . . .
C2R C 0.8026(4) 0.1570(3) 0.0918(3) 0.0645(15) Uani 1 1 d . U . . .
H2R H 0.815807 0.152990 0.042067 0.077 Uiso 1 1 calc R U . . .
C2S C 0.6849(4) 0.0745(4) -0.1581(3) 0.0628(14) Uani 1 1 d . U . . .
H2S H 0.658421 0.127398 -0.168831 0.075 Uiso 1 1 calc R U . . .
C2T C 0.4283(4) 0.2770(3) 0.5002(3) 0.0653(15) Uani 1 1 d . U . . .
H2T H 0.437964 0.250158 0.541374 0.078 Uiso 1 1 calc R U . . .
C2U C 0.3811(4) 0.6007(3) 0.2858(3) 0.0641(15) Uani 1 1 d . U . . .
C2V C 0.6650(4) 0.2544(4) 0.4240(3) 0.0658(15) Uani 1 1 d . U . . .
H2V H 0.686989 0.210171 0.450198 0.079 Uiso 1 1 calc R U . . .
C2W C 0.1690(4) 0.1847(4) -0.0237(3) 0.0672(15) Uani 1 1 d . U . . .
C2X C 0.6123(5) 0.3244(4) 0.4590(3) 0.0710(16) Uani 1 1 d . U . . .
H2X H 0.598018 0.328479 0.508751 0.085 Uiso 1 1 calc R U . . .
C2Y C 0.5650(5) 0.4785(3) 0.1372(3) 0.0663(16) Uani 1 1 d . U . . .
H2Y H 0.560928 0.525488 0.115206 0.080 Uiso 1 1 calc R U . . .
C2Z C 0.4407(4) 0.4770(3) 0.1027(3) 0.0629(15) Uani 1 1 d . U . . .
H2Z H 0.441626 0.520211 0.076147 0.075 Uiso 1 1 calc R U . . .
C30 C 0.3224(5) 0.5795(4) 0.2735(3) 0.0778(19) Uani 1 1 d . U . . .
H30 H 0.303129 0.592776 0.232160 0.093 Uiso 1 1 calc R U . . .
C31 C 0.5786(5) 0.3911(4) 0.4213(3) 0.0739(17) Uani 1 1 d . U . . .
H31 H 0.541700 0.439957 0.445931 0.089 Uiso 1 1 calc R U . . .
C32 C 0.1768(5) 0.2558(4) -0.0425(3) 0.0698(16) Uani 1 1 d . U . . .
H32 H 0.130499 0.301247 -0.050285 0.084 Uiso 1 1 calc R U . . .
C7A C 0.3369(5) -0.0327(3) 0.4035(3) 0.0705(16) Uani 1 1 d D U . . .
H7AA H 0.302689 0.002112 0.373056 0.085 Uiso 1 1 calc R U . . .
H7AB H 0.303018 -0.016344 0.452754 0.085 Uiso 1 1 calc R U . . .
C7B C 0.6967(4) 0.4637(4) 0.1808(3) 0.0757(17) Uani 1 1 d D U . . .
H7BA H 0.669639 0.520671 0.191533 0.091 Uiso 1 1 calc R U . . .
H7BB H 0.719052 0.438202 0.220813 0.091 Uiso 1 1 calc R U . . .
C35 C 0.2379(5) 0.3088(3) 0.3404(3) 0.0657(15) Uani 1 1 d . U . . .
H35 H 0.214482 0.352666 0.314301 0.079 Uiso 1 1 calc R U . . .
C36 C 0.7242(5) 0.0186(4) -0.2101(3) 0.0709(16) Uani 1 1 d . U . . .
H36 H 0.724772 0.032412 -0.257064 0.085 Uiso 1 1 calc R U . . .
C37 C 0.2547(5) 0.5272(4) 0.6390(3) 0.0718(17) Uani 1 1 d . U . . .
H37 H 0.260147 0.501762 0.681509 0.086 Uiso 1 1 calc R U . . .
C38 C 0.7645(5) -0.0601(4) -0.1959(3) 0.0702(16) Uani 1 1 d . U . . .
H38 H 0.791318 -0.098748 -0.233373 0.084 Uiso 1 1 calc R U . . .
C39 C 0.2909(5) 0.5363(4) 0.3254(3) 0.0729(16) Uani 1 1 d . U . . .
C59 C 0.6337(5) 0.6888(4) 0.3228(3) 0.0761(18) Uani 1 1 d . U . . .
C33 C 0.2494(5) 0.2517(4) 0.4515(3) 0.0697(16) Uani 1 1 d . U . . .
H33 H 0.233820 0.257622 0.501253 0.084 Uiso 1 1 calc R U . . .
C41 C 0.2163(5) 0.3172(4) 0.4117(3) 0.0728(17) Uani 1 1 d . U . . .
H41 H 0.179146 0.366830 0.434802 0.087 Uiso 1 1 calc R U . . .
C1 C 0.1864(5) 0.3178(4) 0.1392(4) 0.0822(19) Uani 1 1 d D U . . .
H1A H 0.207599 0.260468 0.138069 0.099 Uiso 1 1 calc R U . . .
H1B H 0.178239 0.334331 0.092303 0.099 Uiso 1 1 calc R U . . .
C3E C 0.5816(5) 0.7059(4) 0.2742(3) 0.0736(17) Uani 1 1 d . U . . .
H3E H 0.581576 0.742271 0.239008 0.088 Uiso 1 1 calc R U . . .
C3F C 0.2091(5) 0.6048(4) 0.6413(4) 0.0797(19) Uani 1 1 d . U . . .
H3F H 0.183739 0.633328 0.685374 0.096 Uiso 1 1 calc R U . . .
C3B C 0.7506(4) 0.3213(4) -0.0565(3) 0.0725(17) Uani 1 1 d D U . . .
H3BA H 0.785990 0.276088 -0.033966 0.087 Uiso 1 1 calc R U . . .
H3BB H 0.719409 0.365486 -0.021102 0.087 Uiso 1 1 calc R U . . .
C3H C 0.2343(4) 0.6054(4) 0.5161(3) 0.0702(16) Uani 1 1 d . U . . .
H3H H 0.226914 0.633514 0.475181 0.084 Uiso 1 1 calc R U . . .
C3I C 0.1983(5) 0.6438(4) 0.5807(4) 0.0805(19) Uani 1 1 d . U . . .
H3I H 0.165221 0.698549 0.584098 0.097 Uiso 1 1 calc R U . . .
C9A C 0.2677(4) -0.1245(4) 0.4018(3) 0.0769(18) Uani 1 1 d D U . . .
H9AA H 0.236947 -0.112123 0.452063 0.092 Uiso 1 1 calc R U . . .
H9AB H 0.231200 -0.086624 0.374436 0.092 Uiso 1 1 calc R U . . .
C8A C 0.3502(5) -0.1152(4) 0.3888(4) 0.0835(19) Uani 1 1 d D U . . .
H8AA H 0.382969 -0.131499 0.339377 0.100 Uiso 1 1 calc R U . . .
H8AB H 0.384807 -0.150387 0.418865 0.100 Uiso 1 1 calc R U . . .
C3L C 0.8041(6) -0.0158(5) 0.4022(4) 0.091(2) Uani 1 1 d . U . . .
H3L H 0.843456 -0.057163 0.421781 0.109 Uiso 1 1 calc R U . . .
C3M C 0.8216(6) 0.0465(5) 0.3728(4) 0.091(2) Uani 1 1 d . U . . .
C4B C 0.8092(4) 0.3422(4) -0.1162(3) 0.0808(18) Uani 1 1 d D U . . .
H4BA H 0.773935 0.384856 -0.141127 0.097 Uiso 1 1 calc R U . . .
H4BB H 0.843915 0.296587 -0.149888 0.097 Uiso 1 1 calc R U . . .
C1C C 0.6917(6) 0.7270(5) 0.3220(3) 0.097(2) Uani 1 1 d D U . . .
H1CA H 0.727415 0.700977 0.354544 0.116 Uiso 1 1 calc R U . . .
H1CB H 0.656725 0.782004 0.339373 0.116 Uiso 1 1 calc R U . . .
C7 C 0.2237(6) 0.5096(5) 0.3229(5) 0.097(2) Uani 1 1 d D U . . .
H7A H 0.232062 0.461893 0.349193 0.116 Uiso 1 1 calc R U . . .
H7B H 0.229170 0.496816 0.273632 0.116 Uiso 1 1 calc R U . . .
C5B C 0.8687(5) 0.3675(5) -0.0928(4) 0.091(2) Uani 1 1 d D U . . .
H5BA H 0.833585 0.414742 -0.061041 0.110 Uiso 1 1 calc R U . . .
H5BB H 0.901129 0.326038 -0.065351 0.110 Uiso 1 1 calc R U . . .
C1A C 0.0906(6) 0.1732(5) -0.0136(5) 0.097(2) Uani 1 1 d D U . . .
H1AA H 0.042022 0.222252 0.008388 0.116 Uiso 1 1 calc R U . . .
H1AB H 0.092605 0.132934 0.021010 0.116 Uiso 1 1 calc R U . . .
C8B C 0.7692(5) 0.4447(6) 0.1167(4) 0.102(2) Uani 1 1 d D U . . .
H8BA H 0.749447 0.470206 0.075667 0.122 Uiso 1 1 calc R U . . .
H8BB H 0.800210 0.387760 0.105990 0.122 Uiso 1 1 calc R U . . .
C10A C 0.2816(5) -0.2055(4) 0.3820(4) 0.093(2) Uani 1 1 d D U . . .
H10A H 0.317461 -0.219221 0.333024 0.112 Uiso 1 1 calc R U . . .
H10B H 0.314313 -0.242288 0.412239 0.112 Uiso 1 1 calc R U . . .
C11A C 0.2021(6) -0.2175(6) 0.3875(5) 0.115(3) Uani 1 1 d D U . . .
H11A H 0.159489 -0.192334 0.432112 0.139 Uiso 1 1 calc R U . . .
H11B H 0.216570 -0.273951 0.388194 0.139 Uiso 1 1 calc R U . . .
C7C C 0.9087(8) 0.0472(7) 0.3560(6) 0.137(3) Uani 1 1 d D U . . .
H7CA H 0.952293 -0.005314 0.336730 0.164 Uiso 1 1 calc R U . . .
H7CB H 0.911666 0.083963 0.318757 0.164 Uiso 1 1 calc R U . . .
C6B C 0.9316(7) 0.3848(7) -0.1511(5) 0.130(3) Uani 1 1 d D U . . .
H6BA H 0.967042 0.400526 -0.131044 0.195 Uiso 1 1 calc R U . . .
H6BB H 0.968153 0.338023 -0.182239 0.195 Uiso 1 1 calc R U . . .
H6BC H 0.900447 0.426940 -0.177919 0.195 Uiso 1 1 calc R U . . .
C9B C 0.8234(7) 0.4769(8) 0.1374(6) 0.172(5) Uani 1 1 d D U . . .
H9BA H 0.851890 0.444971 0.172313 0.207 Uiso 1 1 calc R U . . .
H9BB H 0.789329 0.531282 0.156702 0.207 Uiso 1 1 calc R U . . .
C2C C 0.7494(8) 0.7244(8) 0.2503(5) 0.154(4) Uani 1 1 d D U . . .
H2CA H 0.718878 0.727614 0.214386 0.184 Uiso 1 1 calc R U . . .
H2CB H 0.800535 0.674052 0.241786 0.184 Uiso 1 1 calc R U . . .
C8C C 0.9314(9) 0.0692(11) 0.4163(7) 0.203(6) Uani 1 1 d D U . . .
H8CA H 0.928907 0.032365 0.453584 0.244 Uiso 1 1 calc R U . . .
H8CB H 0.888272 0.121784 0.435548 0.244 Uiso 1 1 calc R U . . .
C4C C 0.8434(9) 0.7708(8) 0.2818(8) 0.173(5) Uani 1 1 d D U . . .
H4CA H 0.885107 0.715972 0.269110 0.208 Uiso 1 1 calc R U . . .
H4CB H 0.815409 0.774691 0.332585 0.208 Uiso 1 1 calc R U . . .
C3C C 0.7772(10) 0.7904(8) 0.2426(7) 0.188(5) Uani 1 1 d D U . . .
H3CA H 0.801218 0.796073 0.192546 0.226 Uiso 1 1 calc R U . . .
H3CB H 0.727866 0.840032 0.262191 0.226 Uiso 1 1 calc R U . . .
C9C C 1.0197(8) 0.0689(11) 0.3966(8) 0.188(5) Uani 1 1 d D U . . .
H9CA H 1.063986 0.015866 0.398319 0.226 Uiso 1 1 calc R U . . .
H9CB H 1.032517 0.086925 0.348692 0.226 Uiso 1 1 calc R U . . .
C10B C 0.8879(9) 0.4722(10) 0.0681(6) 0.220(6) Uani 1 1 d D U . . .
H10C H 0.923474 0.417419 0.050178 0.264 Uiso 1 1 calc R U . . .
H10D H 0.858654 0.501380 0.032476 0.264 Uiso 1 1 calc R U . . .
C12A C 0.1636(10) -0.1842(8) 0.3270(7) 0.178(5) Uani 1 1 d D U . . .
H12A H 0.203113 -0.213166 0.283225 0.266 Uiso 1 1 calc R U . . .
H12B H 0.153304 -0.129333 0.323929 0.266 Uiso 1 1 calc R U . . .
H12C H 0.109419 -0.188659 0.334645 0.266 Uiso 1 1 calc R U . . .
C3A C -0.0062(7) 0.1303(7) -0.0559(5) 0.130(3) Uani 1 1 d D U . . .
H3AA H 0.005069 0.084855 -0.026266 0.155 Uiso 1 1 calc R U . . .
H3AB H -0.057552 0.174653 -0.029017 0.155 Uiso 1 1 calc R U . . .
C2A C 0.0695(7) 0.1507(7) -0.0740(5) 0.139(4) Uani 1 1 d D U . . .
H2AA H 0.120183 0.105328 -0.100175 0.167 Uiso 1 1 calc R U . . .
H2AB H 0.058294 0.194161 -0.105797 0.167 Uiso 1 1 calc R U . . .
C5C C 0.8915(10) 0.8215(9) 0.2685(8) 0.179(5) Uani 1 1 d D U . . .
H5CA H 0.849240 0.876552 0.277521 0.215 Uiso 1 1 calc R U . . .
H5CB H 0.922751 0.814455 0.218232 0.215 Uiso 1 1 calc R U . . .
C11C C 1.0992(10) 0.1339(11) 0.4237(10) 0.209(6) Uani 1 1 d D U . . .
H11C H 1.142622 0.085748 0.395795 0.251 Uiso 1 1 calc R U . . .
H11D H 1.118577 0.136970 0.465312 0.251 Uiso 1 1 calc R U . . .
C12C C 1.1006(13) 0.2019(11) 0.3802(10) 0.220(7) Uani 1 1 d D U . . .
H12D H 1.158213 0.199860 0.367792 0.331 Uiso 0.5 1 calc R U P . .
H12E H 1.084293 0.199154 0.337254 0.331 Uiso 0.5 1 calc R U P . .
H12F H 1.060102 0.250687 0.407192 0.331 Uiso 0.5 1 calc R U P . .
C10C C 1.0173(10) 0.1236(11) 0.4496(9) 0.216(6) Uani 1 1 d D U . . .
H10E H 1.013692 0.101406 0.496297 0.260 Uiso 1 1 calc R U . . .
H10F H 0.967202 0.174261 0.453278 0.260 Uiso 1 1 calc R U . . .
C5A C -0.0905(8) 0.0818(9) -0.1112(7) 0.165(4) Uani 1 1 d D U . . .
H5AA H -0.081342 0.042695 -0.075182 0.198 Uiso 1 1 calc R U . . .
H5AB H -0.146457 0.125889 -0.091588 0.198 Uiso 1 1 calc R U . . .
C4A C -0.0220(7) 0.1115(7) -0.1223(6) 0.139(4) Uani 1 1 d D U . . .
H4AA H 0.032166 0.071705 -0.151323 0.166 Uiso 1 1 calc R U . . .
H4AB H -0.038253 0.158936 -0.149199 0.166 Uiso 1 1 calc R U . . .
C6C C 0.9545(10) 0.8068(10) 0.3114(9) 0.204(6) Uani 1 1 d D U . . .
H6CA H 1.008335 0.804897 0.280721 0.305 Uiso 1 1 calc R U . . .
H6CB H 0.965085 0.757169 0.333637 0.305 Uiso 1 1 calc R U . . .
H6CC H 0.931011 0.848980 0.347629 0.305 Uiso 1 1 calc R U . . .
C6A C -0.0963(11) 0.0463(11) -0.1733(7) 0.214(6) Uani 1 1 d D U . . .
H6AA H -0.042078 0.001598 -0.192875 0.321 Uiso 1 1 calc R U . . .
H6AB H -0.108368 0.084947 -0.208788 0.321 Uiso 1 1 calc R U . . .
H6AC H -0.142409 0.029094 -0.159071 0.321 Uiso 1 1 calc R U . . .
C8 C 0.1335(6) 0.5740(7) 0.3553(8) 0.182(5) Uani 1 1 d D U . . .
H8A H 0.132020 0.594139 0.400678 0.219 Uiso 1 1 calc R U . . .
H8B H 0.121028 0.617621 0.323670 0.219 Uiso 1 1 calc R U . . .
C2 C 0.1002(7) 0.3513(11) 0.1910(8) 0.224(6) Uani 1 1 d D U . . .
H2A H 0.068886 0.406564 0.181944 0.269 Uiso 1 1 calc R U . . .
H2B H 0.107315 0.349090 0.239062 0.269 Uiso 1 1 calc R U . . .
C3 C 0.0483(14) 0.3061(14) 0.1855(10) 0.270(7) Uani 1 1 d D U . . .
H3A H 0.005819 0.340433 0.160922 0.325 Uiso 1 1 calc R U . . .
H3B H 0.088647 0.261539 0.151867 0.325 Uiso 1 1 calc R U . . .
C9 C 0.0663(10) 0.5439(11) 0.3666(13) 0.280(8) Uani 1 1 d D U . . .
H9A H 0.088201 0.494759 0.390382 0.336 Uiso 1 1 calc R U . . .
H9B H 0.068158 0.528596 0.319076 0.336 Uiso 1 1 calc R U . . .
C5 C -0.0524(10) 0.2325(9) 0.2270(9) 0.185(5) Uani 1 1 d D U . . .
H5A H -0.087063 0.226738 0.273326 0.222 Uiso 1 1 calc R U . . .
H5B H -0.093266 0.271020 0.203221 0.222 Uiso 1 1 calc R U . . .
C6 C -0.0190(13) 0.1567(10) 0.1868(11) 0.260(8) Uani 1 1 d D U . . .
H6A H 0.009073 0.161244 0.138022 0.390 Uiso 1 1 calc R U . . .
H6B H -0.066495 0.143287 0.187935 0.390 Uiso 1 1 calc R U . . .
H6C H 0.022242 0.115946 0.207858 0.390 Uiso 1 1 calc R U . . .
C4 C -0.0008(12) 0.2719(12) 0.2423(9) 0.233(6) Uani 1 1 d D U . . .
H4A H 0.041203 0.233762 0.265335 0.280 Uiso 1 1 calc R U . . .
H4B H -0.040375 0.314790 0.277809 0.280 Uiso 1 1 calc R U . . .
C11 C -0.0928(14) 0.5536(12) 0.4004(15) 0.293(8) Uani 1 1 d D U . . .
H11G H -0.107246 0.564806 0.354821 0.352 Uiso 1 1 calc R U . . .
H11H H -0.145874 0.578936 0.438334 0.352 Uiso 1 1 calc R U . . .
C12 C -0.0531(11) 0.4662(12) 0.4083(13) 0.302(9) Uani 1 1 d D U . . .
H12J H 0.001057 0.442018 0.372125 0.452 Uiso 1 1 calc R U . . .
H12K H -0.092186 0.444418 0.403072 0.452 Uiso 1 1 calc R U . . .
H12L H -0.042547 0.455806 0.454756 0.452 Uiso 1 1 calc R U . . .
C10 C -0.0283(12) 0.5845(15) 0.4042(15) 0.343(10) Uani 1 1 d D U . . .
H10G H -0.031933 0.589512 0.454489 0.411 Uiso 1 1 calc R U . . .
H10H H -0.049144 0.638002 0.387669 0.411 Uiso 1 1 calc R U . . .
C12B C 0.9773(14) 0.5267(15) 0.1393(12) 0.385(12) Uani 1 1 d D U . . .
H12G H 1.012402 0.554339 0.117959 0.578 Uiso 0.5 1 calc R U P . .
H12H H 0.929971 0.559438 0.177917 0.578 Uiso 0.5 1 calc R U P . .
H12I H 1.012310 0.478113 0.157323 0.578 Uiso 0.5 1 calc R U P . .
C11B C 0.9418(8) 0.5084(11) 0.0846(8) 0.280(8) Uani 1 1 d D U . . .
H11E H 0.914944 0.560956 0.067569 0.336 Uiso 0.5 1 calc R U P . .
H11F H 0.995315 0.481576 0.047468 0.336 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S1 C70 1.721(6) . ?
S1 C28 1.736(5) . ?
S2 C2O 1.724(6) . ?
S2 C2U 1.740(5) . ?
S3 C42 1.706(7) . ?
S3 C2M 1.732(5) . ?
S4 C48 1.735(6) . ?
S4 C19 1.744(6) . ?
S5 C1K 1.714(6) . ?
S5 C1U 1.727(6) . ?
S6 C1L 1.712(6) . ?
S6 C2D 1.712(6) . ?
S7 C26 1.725(6) . ?
S7 C2E 1.720(6) . ?
S8 C17 1.718(5) . ?
S8 C1H 1.713(7) . ?
C45 C46 1.440(7) . ?
C45 C34 1.412(8) . ?
C45 C1D 1.421(7) . ?
C46 C13 1.421(7) . ?
C46 C21 1.407(8) . ?
C48 C61 1.459(9) . ?
C48 C14 1.397(7) . ?
C58 C69 1.433(7) . ?
C58 C16 1.418(8) . ?
C58 C1I 1.415(7) . ?
C61 C73 1.426(8) . ?
C61 C1E 1.422(7) . ?
C62 C15 1.406(9) . ?
C62 C1R 1.412(8) . ?
C62 C1S 1.449(8) . ?
C66 C72 1.464(8) . ?
C66 C16 1.398(8) . ?
C66 C2I 1.423(8) . ?
C68 C73 1.431(8) . ?
C68 C1F 1.405(7) . ?
C68 C40 1.430(8) . ?
C69 C1N 1.407(7) . ?
C69 C1Q 1.439(8) . ?
C70 C16 1.475(8) . ?
C70 C29 1.371(7) . ?
C71 C18 1.423(7) . ?
C71 C1D 1.391(8) . ?
C71 C1G 1.446(8) . ?
C72 C1N 1.388(8) . ?
C72 C2V 1.413(8) . ?
C73 C2S 1.429(7) . ?
C14 C1Z 1.417(9) . ?
C14 C1B 1.476(8) . ?
C15 C2K 1.409(8) . ?
C15 C2O 1.490(8) . ?
C17 C1P 1.348(9) . ?
C17 C1Y 1.487(9) . ?
C18 H18 0.9500 . ?
C18 C33 1.329(9) . ?
C19 C1V 1.446(9) . ?
C19 C1Z 1.389(8) . ?
C13 H13 0.9500 . ?
C13 C27 1.371(8) . ?
C21 C1G 1.401(8) . ?
C21 C1K 1.491(7) . ?
C34 H34 0.9500 . ?
C34 C22 1.338(8) . ?
C1D C1H 1.505(8) . ?
C1E C1M 1.430(8) . ?
C1E C23 1.429(8) . ?
C1F C1M 1.405(8) . ?
C1F C26 1.505(8) 2_655 ?
C1G C35 1.415(8) . ?
C1H C1T 1.352(7) . ?
C1I H1I 0.9500 . ?
C1I C2R 1.350(8) . ?
C1J C1S 1.408(8) . ?
C1J C42 1.501(9) 2_666 ?
C1J C2H 1.398(9) . ?
C1K C1W 1.389(9) . ?
C1L C1N 1.487(7) . ?
C1L C3M 1.376(10) . ?
C1M C1O 1.426(7) . ?
C1O H1O 0.9500 . ?
C1O C1X 1.345(8) . ?
C1P H1P 0.9500 . ?
C1P C1T 1.440(9) . ?
C1Q H1Q 0.9500 . ?
C1Q C25 1.349(7) . ?
C1R H1R 0.9500 . ?
C1R C2J 1.374(9) . ?
C1S C2T 1.422(9) . ?
C1T C7A 1.492(9) . ?
C1U C2F 1.458(8) . ?
C1U C2G 1.369(9) . ?
C1V H1V 0.9500 . ?
C1V C2L 1.342(9) . ?
C1W C2G 1.455(8) . ?
C1W C1 1.455(9) . ?
C1X H1X 0.9500 . ?
C1X C20 1.424(9) . ?
C1Y H1Y 0.9500 . ?
C1Y C2P 1.317(9) . ?
C1Z H1Z 0.9500 . ?
C20 H20 0.9500 . ?
C20 C23 1.357(8) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.517(5) . ?
C22 H22 0.9500 . ?
C22 C27 1.406(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C2M 1.449(10) . ?
C24 C2N 1.341(9) . ?
C25 H25 0.9500 . ?
C25 C2R 1.419(8) . ?
C26 C2W 1.357(9) . ?
C27 H27 0.9500 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.508(6) . ?
C29 C2Y 1.416(9) . ?
C29 C7B 1.549(8) . ?
C42 C59 1.384(8) . ?
C28 C2Y 1.370(8) . ?
C28 C2Z 1.455(9) . ?
C40 H40 0.9500 . ?
C40 C38 1.338(8) . ?
C2D C2P 1.483(8) . ?
C2D C3L 1.336(10) . ?
C2E C2L 1.478(8) . ?
C2E C32 1.366(9) . ?
C2F H2F 0.9500 . ?
C2F C2Z 1.328(8) . ?
C2G H2G 0.9500 . ?
C2H C2K 1.456(8) . ?
C2H C37 1.424(8) . ?
C2I H2I 0.9500 . ?
C2I C31 1.357(8) . ?
C2J H2J 0.9500 . ?
C2J C2Q 1.397(8) . ?
C2K C3H 1.427(9) . ?
C2L H2L 0.9500 . ?
C2M C3E 1.357(8) . ?
C2N H2N 0.9500 . ?
C2N C2U 1.439(9) . ?
C2O C39 1.383(8) . ?
C2P H2P 0.9500 . ?
C2Q H2Q 0.9500 . ?
C2Q C2T 1.369(8) . ?
C2R H2R 0.9500 . ?
C2S H2S 0.9500 . ?
C2S C36 1.343(9) . ?
C2T H2T 0.9500 . ?
C2U C30 1.355(9) . ?
C2V H2V 0.9500 . ?
C2V C2X 1.360(9) . ?
C2W C32 1.432(9) . ?
C2W C1A 1.471(10) . ?
C2X H2X 0.9500 . ?
C2X C31 1.414(10) . ?
C2Y H2Y 0.9500 . ?
C2Z H2Z 0.9500 . ?
C30 H30 0.9500 . ?
C30 C39 1.422(9) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.518(6) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.488(6) . ?
C35 H35 0.9500 . ?
C35 C41 1.363(8) . ?
C36 H36 0.9500 . ?
C36 C38 1.405(9) . ?
C37 H37 0.9500 . ?
C37 C3F 1.347(10) . ?
C38 H38 0.9500 . ?
C39 C7 1.504(10) . ?
C59 C3E 1.444(10) . ?
C59 C1C 1.493(9) . ?
C33 H33 0.9500 . ?
C33 C41 1.422(9) . ?
C41 H41 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.5000(10) . ?
C3E H3E 0.9500 . ?
C3F H3F 0.9500 . ?
C3F C3I 1.385(10) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.514(6) . ?
C3H H3H 0.9500 . ?
C3H C3I 1.368(9) . ?
C3I H3I 0.9500 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C8A 1.513(6) . ?
C9A C10A 1.511(6) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C3L H3L 0.9500 . ?
C3L C3M 1.403(10) . ?
C3M C7C 1.511(14) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.519(6) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C2C 1.507(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.548(7) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.511(6) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.483(7) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C8B C9B 1.493(7) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10A C11A 1.510(6) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C12A 1.512(7) . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C7C C8C 1.494(7) . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.521(7) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2C C3C 1.519(7) . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
C8C C9C 1.523(7) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C4C C3C 1.491(7) . ?
C4C C5C 1.512(7) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C9C H9CA 0.9900 . ?
C9C H9CB 0.9900 . ?
C9C C10C 1.503(7) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C10B C11B 1.505(6) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C2A 1.512(7) . ?
C3A C4A 1.512(7) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C5C C6C 1.514(7) . ?
C11C H11C 0.9900 . ?
C11C H11D 0.9900 . ?
C11C C12C 1.512(7) . ?
C11C C10C 1.510(7) . ?
C12C H12D 0.9800 . ?
C12C H12E 0.9800 . ?
C12C H12F 0.9800 . ?
C10C H10E 0.9900 . ?
C10C H10F 0.9900 . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C4A 1.515(7) . ?
C5A C6A 1.488(7) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C6C H6CA 0.9800 . ?
C6C H6CB 0.9800 . ?
C6C H6CC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.499(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.534(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.524(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.522(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.494(7) . ?
C5 C4 1.506(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C11 H11G 0.9900 . ?
C11 H11H 0.9900 . ?
C11 C12 1.521(7) . ?
C11 C10 1.520(7) . ?
C12 H12J 0.9800 . ?
C12 H12K 0.9800 . ?
C12 H12L 0.9800 . ?
C10 H10G 0.9900 . ?
C10 H10H 0.9900 . ?
C12B H12G 0.9800 . ?
C12B H12H 0.9800 . ?
C12B H12I 0.9800 . ?
C12B C11B 1.517(7) . ?
C11B H11E 0.9900 . ?
C11B H11F 0.9900 . ?

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
C70 S1 C28 93.0(3) . . ?
C2O S2 C2U 93.3(3) . . ?
C42 S3 C2M 93.5(3) . . ?
C48 S4 C19 93.8(3) . . ?
C1K S5 C1U 93.6(3) . . ?
C1L S6 C2D 93.5(3) . . ?
C2E S7 C26 93.0(3) . . ?
C1H S8 C17 92.8(3) . . ?
C34 C45 C46 118.2(5) . . ?
C34 C45 C1D 122.8(5) . . ?
C1D C45 C46 118.9(5) . . ?
C13 C46 C45 118.4(5) . . ?
C21 C46 C45 119.6(5) . . ?
C21 C46 C13 121.9(5) . . ?
C61 C48 S4 115.6(4) . . ?
C14 C48 S4 110.8(5) . . ?
C14 C48 C61 133.1(6) . . ?
C16 C58 C69 119.2(5) . . ?
C1I C58 C69 118.4(5) . . ?
C1I C58 C16 122.2(5) . . ?
C73 C61 C48 120.0(5) . . ?
C1E C61 C48 120.4(5) . . ?
C1E C61 C73 119.0(5) . . ?
C15 C62 C1R 122.3(5) . . ?
C15 C62 C1S 119.6(5) . . ?
C1R C62 C1S 118.1(6) . . ?
C16 C66 C72 120.0(5) . . ?
C16 C66 C2I 122.3(5) . . ?
C2I C66 C72 117.6(5) . . ?
C1F C68 C73 119.6(5) . . ?
C1F C68 C40 122.4(6) . . ?
C40 C68 C73 118.0(5) . . ?
C58 C69 C1Q 117.7(5) . . ?
C1N C69 C58 119.9(5) . . ?
C1N C69 C1Q 122.4(5) . . ?
C16 C70 S1 114.6(4) . . ?
C29 C70 S1 111.3(5) . . ?
C29 C70 C16 134.1(6) . . ?
C18 C71 C1G 117.3(5) . . ?
C1D C71 C18 122.5(5) . . ?
C1D C71 C1G 120.0(5) . . ?
C1N C72 C66 118.6(5) . . ?
C1N C72 C2V 123.7(5) . . ?
C2V C72 C66 117.6(5) . . ?
C61 C73 C68 120.0(5) . . ?
C61 C73 C2S 121.5(6) . . ?
C2S C73 C68 118.4(5) . . ?
C48 C14 C1Z 111.0(5) . . ?
C48 C14 C1B 123.6(6) . . ?
C1Z C14 C1B 125.5(5) . . ?
C62 C15 C2K 120.8(5) . . ?
C62 C15 C2O 120.5(5) . . ?
C2K C15 C2O 118.1(5) . . ?
C58 C16 C70 118.0(5) . . ?
C66 C16 C58 120.3(5) . . ?
C66 C16 C70 121.2(5) . . ?
C1P C17 S8 109.6(5) . . ?
C1P C17 C1Y 124.1(5) . . ?
C1Y C17 S8 126.2(5) . . ?
C71 C18 H18 118.7 . . ?
C33 C18 C71 122.6(6) . . ?
C33 C18 H18 118.7 . . ?
C1V C19 S4 126.1(4) . . ?
C1Z C19 S4 107.7(5) . . ?
C1Z C19 C1V 126.2(5) . . ?
C46 C13 H13 119.7 . . ?
C27 C13 C46 120.6(5) . . ?
C27 C13 H13 119.7 . . ?
C46 C21 C1K 118.2(5) . . ?
C1G C21 C46 121.0(5) . . ?
C1G C21 C1K 119.8(5) . . ?
C45 C34 H34 119.2 . . ?
C22 C34 C45 121.6(5) . . ?
C22 C34 H34 119.2 . . ?
C45 C1D C1H 119.0(5) . . ?
C71 C1D C45 120.7(5) . . ?
C71 C1D C1H 119.8(5) . . ?
C61 C1E C1M 120.3(5) . . ?
C61 C1E C23 121.4(6) . . ?
C23 C1E C1M 118.2(5) . . ?
C68 C1F C1M 120.9(5) . . ?
C68 C1F C26 120.0(5) . 2_655 ?
C1M C1F C26 118.6(5) . 2_655 ?
C21 C1G C71 119.1(5) . . ?
C21 C1G C35 122.4(5) . . ?
C35 C1G C71 118.5(5) . . ?
C1D C1H S8 114.4(4) . . ?
C1T C1H S8 112.0(5) . . ?
C1T C1H C1D 133.4(6) . . ?
C58 C1I H1I 118.9 . . ?
C2R C1I C58 122.2(5) . . ?
C2R C1I H1I 118.9 . . ?
C1S C1J C42 120.0(6) . 2_666 ?
C2H C1J C1S 120.9(5) . . ?
C2H C1J C42 117.9(5) . 2_666 ?
C21 C1K S5 114.5(4) . . ?
C1W C1K S5 112.8(4) . . ?
C1W C1K C21 132.8(5) . . ?
C1N C1L S6 114.8(5) . . ?
C3M C1L S6 110.1(5) . . ?
C3M C1L C1N 134.6(6) . . ?
C1F C1M C1E 119.5(5) . . ?
C1F C1M C1O 121.8(5) . . ?
C1O C1M C1E 118.6(5) . . ?
C69 C1N C1L 118.5(5) . . ?
C72 C1N C69 121.5(5) . . ?
C72 C1N C1L 119.0(5) . . ?
C1M C1O H1O 119.3 . . ?
C1X C1O C1M 121.4(6) . . ?
C1X C1O H1O 119.3 . . ?
C17 C1P H1P 122.6 . . ?
C17 C1P C1T 114.9(5) . . ?
C1T C1P H1P 122.6 . . ?
C69 C1Q H1Q 119.4 . . ?
C25 C1Q C69 121.2(5) . . ?
C25 C1Q H1Q 119.4 . . ?
C62 C1R H1R 119.4 . . ?
C2J C1R C62 121.2(5) . . ?
C2J C1R H1R 119.4 . . ?
C1J C1S C62 119.4(5) . . ?
C1J C1S C2T 121.7(5) . . ?
C2T C1S C62 118.8(5) . . ?
C1H C1T C1P 110.7(6) . . ?
C1H C1T C7A 124.7(6) . . ?
C1P C1T C7A 124.6(5) . . ?
C2F C1U S5 126.7(5) . . ?
C2G C1U S5 108.6(4) . . ?
C2G C1U C2F 124.6(6) . . ?
C19 C1V H1V 112.0 . . ?
C2L C1V C19 136.1(5) . . ?
C2L C1V H1V 112.0 . . ?
C1K C1W C2G 108.6(5) . . ?
C1K C1W C1 126.3(5) . . ?
C1 C1W C2G 125.0(6) . . ?
C1O C1X H1X 119.9 . . ?
C1O C1X C20 120.3(5) . . ?
C20 C1X H1X 119.9 . . ?
C17 C1Y H1Y 111.9 . . ?
C2P C1Y C17 136.1(5) . . ?
C2P C1Y H1Y 111.9 . . ?
C14 C1Z H1Z 121.7 . . ?
C19 C1Z C14 116.6(5) . . ?
C19 C1Z H1Z 121.7 . . ?
C1X C20 H20 119.8 . . ?
C23 C20 C1X 120.3(5) . . ?
C23 C20 H20 119.8 . . ?
C14 C1B H1BA 108.4 . . ?
C14 C1B H1BB 108.4 . . ?
C14 C1B C2B 115.3(4) . . ?
H1BA C1B H1BB 107.5 . . ?
C2B C1B H1BA 108.4 . . ?
C2B C1B H1BB 108.4 . . ?
C34 C22 H22 119.4 . . ?
C34 C22 C27 121.1(6) . . ?
C27 C22 H22 119.4 . . ?
C1E C23 H23 119.5 . . ?
C20 C23 C1E 121.1(6) . . ?
C20 C23 H23 119.5 . . ?
C2M C24 H24 112.3 . . ?
C2N C24 H24 112.3 . . ?
C2N C24 C2M 135.3(5) . . ?
C1Q C25 H25 119.7 . . ?
C1Q C25 C2R 120.7(5) . . ?
C2R C25 H25 119.7 . . ?
C1F C26 S7 113.5(5) 2_655 . ?
C2W C26 S7 111.8(5) . . ?
C2W C26 C1F 134.7(6) . 2_655 ?
C13 C27 C22 120.0(5) . . ?
C13 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
C1B C2B H2BA 109.0 . . ?
C1B C2B H2BB 109.0 . . ?
H2BA C2B H2BB 107.8 . . ?
C3B C2B C1B 112.7(4) . . ?
C3B C2B H2BA 109.0 . . ?
C3B C2B H2BB 109.0 . . ?
C70 C29 C2Y 111.6(6) . . ?
C70 C29 C7B 124.0(6) . . ?
C2Y C29 C7B 124.3(5) . . ?
C1J C42 S3 114.0(4) 2_666 . ?
C59 C42 S3 111.3(5) . . ?
C59 C42 C1J 134.3(6) . 2_666 ?
C2Y C28 S1 108.8(5) . . ?
C2Y C28 C2Z 125.3(5) . . ?
C2Z C28 S1 125.9(4) . . ?
C68 C40 H40 119.5 . . ?
C38 C40 C68 121.0(6) . . ?
C38 C40 H40 119.5 . . ?
C2P C2D S6 126.1(5) . . ?
C3L C2D S6 108.9(5) . . ?
C3L C2D C2P 125.0(6) . . ?
C2L C2E S7 126.3(5) . . ?
C32 C2E S7 109.1(4) . . ?
C32 C2E C2L 124.5(6) . . ?
C1U C2F H2F 112.3 . . ?
C2Z C2F C1U 135.3(6) . . ?
C2Z C2F H2F 112.3 . . ?
C1U C2G C1W 116.4(5) . . ?
C1U C2G H2G 121.8 . . ?
C1W C2G H2G 121.8 . . ?
C1J C2H C2K 119.7(5) . . ?
C1J C2H C37 122.3(6) . . ?
C37 C2H C2K 118.0(6) . . ?
C66 C2I H2I 119.0 . . ?
C31 C2I C66 122.0(6) . . ?
C31 C2I H2I 119.0 . . ?
C1R C2J H2J 119.8 . . ?
C1R C2J C2Q 120.4(5) . . ?
C2Q C2J H2J 119.8 . . ?
C15 C2K C2H 119.2(6) . . ?
C15 C2K C3H 122.6(6) . . ?
C3H C2K C2H 118.1(5) . . ?
C1V C2L C2E 134.7(6) . . ?
C1V C2L H2L 112.7 . . ?
C2E C2L H2L 112.7 . . ?
C24 C2M S3 126.6(4) . . ?
C3E C2M S3 109.5(5) . . ?
C3E C2M C24 123.8(5) . . ?
C24 C2N H2N 111.8 . . ?
C24 C2N C2U 136.4(6) . . ?
C2U C2N H2N 111.8 . . ?
C15 C2O S2 115.3(4) . . ?
C39 C2O S2 111.1(5) . . ?
C39 C2O C15 133.4(6) . . ?
C1Y C2P C2D 135.9(6) . . ?
C1Y C2P H2P 112.0 . . ?
C2D C2P H2P 112.0 . . ?
C2J C2Q H2Q 119.5 . . ?
C2T C2Q C2J 121.1(6) . . ?
C2T C2Q H2Q 119.5 . . ?
C1I C2R C25 119.8(5) . . ?
C1I C2R H2R 120.1 . . ?
C25 C2R H2R 120.1 . . ?
C73 C2S H2S 119.7 . . ?
C36 C2S C73 120.6(6) . . ?
C36 C2S H2S 119.7 . . ?
C1S C2T H2T 119.8 . . ?
C2Q C2T C1S 120.4(6) . . ?
C2Q C2T H2T 119.8 . . ?
C2N C2U S2 127.0(5) . . ?
C30 C2U S2 108.3(5) . . ?
C30 C2U C2N 124.6(5) . . ?
C72 C2V H2V 118.8 . . ?
C2X C2V C72 122.4(6) . . ?
C2X C2V H2V 118.8 . . ?
C26 C2W C32 110.9(6) . . ?
C26 C2W C1A 124.0(6) . . ?
C32 C2W C1A 125.1(7) . . ?
C2V C2X H2X 120.0 . . ?
C2V C2X C31 120.0(6) . . ?
C31 C2X H2X 120.0 . . ?
C29 C2Y H2Y 122.3 . . ?
C28 C2Y C29 115.3(5) . . ?
C28 C2Y H2Y 122.3 . . ?
C28 C2Z H2Z 111.4 . . ?
C2F C2Z C28 137.2(5) . . ?
C2F C2Z H2Z 111.4 . . ?
C2U C30 H30 121.6 . . ?
C2U C30 C39 116.8(5) . . ?
C39 C30 H30 121.6 . . ?
C2I C31 C2X 120.3(6) . . ?
C2I C31 H31 119.8 . . ?
C2X C31 H31 119.8 . . ?
C2E C32 C2W 115.3(6) . . ?
C2E C32 H32 122.4 . . ?
C2W C32 H32 122.4 . . ?
C1T C7A H7AA 108.5 . . ?
C1T C7A H7AB 108.5 . . ?
C1T C7A C8A 115.2(6) . . ?
H7AA C7A H7AB 107.5 . . ?
C8A C7A H7AA 108.5 . . ?
C8A C7A H7AB 108.5 . . ?
C29 C7B H7BA 108.9 . . ?
C29 C7B H7BB 108.9 . . ?
H7BA C7B H7BB 107.8 . . ?
C8B C7B C29 113.2(5) . . ?
C8B C7B H7BA 108.9 . . ?
C8B C7B H7BB 108.9 . . ?
C1G C35 H35 119.4 . . ?
C41 C35 C1G 121.3(6) . . ?
C41 C35 H35 119.4 . . ?
C2S C36 H36 119.5 . . ?
C2S C36 C38 121.0(5) . . ?
C38 C36 H36 119.5 . . ?
C2H C37 H37 119.5 . . ?
C3F C37 C2H 121.1(6) . . ?
C3F C37 H37 119.5 . . ?
C40 C38 C36 120.9(6) . . ?
C40 C38 H38 119.6 . . ?
C36 C38 H38 119.6 . . ?
C2O C39 C30 110.5(6) . . ?
C2O C39 C7 124.4(6) . . ?
C30 C39 C7 125.1(6) . . ?
C42 C59 C3E 110.9(6) . . ?
C42 C59 C1C 126.3(7) . . ?
C3E C59 C1C 122.8(6) . . ?
C18 C33 H33 119.8 . . ?
C18 C33 C41 120.4(6) . . ?
C41 C33 H33 119.8 . . ?
C35 C41 C33 120.0(6) . . ?
C35 C41 H41 120.0 . . ?
C33 C41 H41 120.0 . . ?
C1W C1 H1A 107.6 . . ?
C1W C1 H1B 107.6 . . ?
C1W C1 C2 118.9(8) . . ?
H1A C1 H1B 107.0 . . ?
C2 C1 H1A 107.6 . . ?
C2 C1 H1B 107.6 . . ?
C2M C3E C59 114.6(5) . . ?
C2M C3E H3E 122.7 . . ?
C59 C3E H3E 122.7 . . ?
C37 C3F H3F 119.4 . . ?
C37 C3F C3I 121.2(6) . . ?
C3I C3F H3F 119.4 . . ?
C2B C3B H3BA 108.6 . . ?
C2B C3B H3BB 108.6 . . ?
C2B C3B C4B 114.8(5) . . ?
H3BA C3B H3BB 107.5 . . ?
C4B C3B H3BA 108.6 . . ?
C4B C3B H3BB 108.6 . . ?
C2K C3H H3H 120.0 . . ?
C3I C3H C2K 120.1(6) . . ?
C3I C3H H3H 120.0 . . ?
C3F C3I H3I 119.3 . . ?
C3H C3I C3F 121.5(7) . . ?
C3H C3I H3I 119.3 . . ?
H9AA C9A H9AB 107.8 . . ?
C8A C9A H9AA 109.0 . . ?
C8A C9A H9AB 109.0 . . ?
C10A C9A H9AA 109.0 . . ?
C10A C9A H9AB 109.0 . . ?
C10A C9A C8A 113.1(6) . . ?
C7A C8A H8AA 108.9 . . ?
C7A C8A H8AB 108.9 . . ?
C9A C8A C7A 113.6(6) . . ?
C9A C8A H8AA 108.9 . . ?
C9A C8A H8AB 108.9 . . ?
H8AA C8A H8AB 107.7 . . ?
C2D C3L H3L 121.9 . . ?
C2D C3L C3M 116.3(7) . . ?
C3M C3L H3L 121.9 . . ?
C1L C3M C3L 111.2(7) . . ?
C1L C3M C7C 124.1(7) . . ?
C3L C3M C7C 124.0(8) . . ?
C3B C4B H4BA 108.8 . . ?
C3B C4B H4BB 108.8 . . ?
C3B C4B C5B 113.7(5) . . ?
H4BA C4B H4BB 107.7 . . ?
C5B C4B H4BA 108.8 . . ?
C5B C4B H4BB 108.8 . . ?
C59 C1C H1CA 108.9 . . ?
C59 C1C H1CB 108.9 . . ?
C59 C1C C2C 113.3(6) . . ?
H1CA C1C H1CB 107.7 . . ?
C2C C1C H1CA 108.9 . . ?
C2C C1C H1CB 108.9 . . ?
C39 C7 H7A 109.6 . . ?
C39 C7 H7B 109.6 . . ?
C39 C7 C8 110.3(6) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C4B C5B H5BA 108.4 . . ?
C4B C5B H5BB 108.4 . . ?
H5BA C5B H5BB 107.5 . . ?
C6B C5B C4B 115.4(7) . . ?
C6B C5B H5BA 108.4 . . ?
C6B C5B H5BB 108.4 . . ?
C2W C1A H1AA 107.2 . . ?
C2W C1A H1AB 107.2 . . ?
C2W C1A C2A 120.6(8) . . ?
H1AA C1A H1AB 106.8 . . ?
C2A C1A H1AA 107.2 . . ?
C2A C1A H1AB 107.2 . . ?
C7B C8B H8BA 111.4 . . ?
C7B C8B H8BB 111.4 . . ?
C7B C8B C9B 102.0(4) . . ?
H8BA C8B H8BB 109.2 . . ?
C9B C8B H8BA 111.4 . . ?
C9B C8B H8BB 111.4 . . ?
C9A C10A H10A 108.2 . . ?
C9A C10A H10B 108.2 . . ?
H10A C10A H10B 107.4 . . ?
C11A C10A C9A 116.3(7) . . ?
C11A C10A H10A 108.2 . . ?
C11A C10A H10B 108.2 . . ?
C10A C11A H11A 109.3 . . ?
C10A C11A H11B 109.3 . . ?
C10A C11A C12A 111.8(9) . . ?
H11A C11A H11B 107.9 . . ?
C12A C11A H11A 109.3 . . ?
C12A C11A H11B 109.3 . . ?
C3M C7C H7CA 108.4 . . ?
C3M C7C H7CB 108.4 . . ?
H7CA C7C H7CB 107.5 . . ?
C8C C7C C3M 115.5(10) . . ?
C8C C7C H7CA 108.4 . . ?
C8C C7C H7CB 108.4 . . ?
C5B C6B H6BA 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
C5B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C8B C9B H9BA 111.3 . . ?
C8B C9B H9BB 111.3 . . ?
C8B C9B C10B 102.3(9) . . ?
H9BA C9B H9BB 109.2 . . ?
C10B C9B H9BA 111.3 . . ?
C10B C9B H9BB 111.3 . . ?
C1C C2C H2CA 109.2 . . ?
C1C C2C H2CB 109.2 . . ?
C1C C2C C3C 112.1(8) . . ?
H2CA C2C H2CB 107.9 . . ?
C3C C2C H2CA 109.2 . . ?
C3C C2C H2CB 109.2 . . ?
C7C C8C H8CA 108.9 . . ?
C7C C8C H8CB 108.9 . . ?
C7C C8C C9C 113.4(11) . . ?
H8CA C8C H8CB 107.7 . . ?
C9C C8C H8CA 108.9 . . ?
C9C C8C H8CB 108.9 . . ?
H4CA C4C H4CB 107.5 . . ?
C3C C4C H4CA 108.5 . . ?
C3C C4C H4CB 108.5 . . ?
C3C C4C C5C 115.0(11) . . ?
C5C C4C H4CA 108.5 . . ?
C5C C4C H4CB 108.5 . . ?
C2C C3C H3CA 110.2 . . ?
C2C C3C H3CB 110.2 . . ?
C4C C3C C2C 107.4(10) . . ?
C4C C3C H3CA 110.2 . . ?
C4C C3C H3CB 110.2 . . ?
H3CA C3C H3CB 108.5 . . ?
C8C C9C H9CA 110.5 . . ?
C8C C9C H9CB 110.5 . . ?
H9CA C9C H9CB 108.7 . . ?
C10C C9C C8C 106.1(12) . . ?
C10C C9C H9CA 110.5 . . ?
C10C C9C H9CB 110.5 . . ?
C9B C10B H10C 110.8 . . ?
C9B C10B H10D 110.8 . . ?
H10C C10B H10D 108.8 . . ?
C11B C10B C9B 104.9(4) . . ?
C11B C10B H10C 110.8 . . ?
C11B C10B H10D 110.8 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
H3AA C3A H3AB 108.2 . . ?
C2A C3A H3AA 109.7 . . ?
C2A C3A H3AB 109.7 . . ?
C4A C3A H3AA 109.7 . . ?
C4A C3A H3AB 109.7 . . ?
C4A C3A C2A 109.7(8) . . ?
C1A C2A C3A 115.7(8) . . ?
C1A C2A H2AA 108.4 . . ?
C1A C2A H2AB 108.4 . . ?
C3A C2A H2AA 108.4 . . ?
C3A C2A H2AB 108.4 . . ?
H2AA C2A H2AB 107.4 . . ?
C4C C5C H5CA 108.2 . . ?
C4C C5C H5CB 108.2 . . ?
C4C C5C C6C 116.2(12) . . ?
H5CA C5C H5CB 107.4 . . ?
C6C C5C H5CA 108.2 . . ?
C6C C5C H5CB 108.2 . . ?
H11C C11C H11D 106.9 . . ?
C12C C11C H11C 107.3 . . ?
C12C C11C H11D 107.3 . . ?
C10C C11C H11C 107.3 . . ?
C10C C11C H11D 107.3 . . ?
C10C C11C C12C 120.0(16) . . ?
C11C C12C H12D 109.5 . . ?
C11C C12C H12E 109.5 . . ?
C11C C12C H12F 109.5 . . ?
H12D C12C H12E 109.5 . . ?
H12D C12C H12F 109.5 . . ?
H12E C12C H12F 109.5 . . ?
C9C C10C C11C 106.3(13) . . ?
C9C C10C H10E 110.5 . . ?
C9C C10C H10F 110.5 . . ?
C11C C10C H10E 110.5 . . ?
C11C C10C H10F 110.5 . . ?
H10E C10C H10F 108.7 . . ?
H5AA C5A H5AB 107.2 . . ?
C4A C5A H5AA 107.9 . . ?
C4A C5A H5AB 107.9 . . ?
C6A C5A H5AA 107.9 . . ?
C6A C5A H5AB 107.9 . . ?
C6A C5A C4A 117.5(11) . . ?
C3A C4A C5A 114.9(9) . . ?
C3A C4A H4AA 108.5 . . ?
C3A C4A H4AB 108.5 . . ?
C5A C4A H4AA 108.5 . . ?
C5A C4A H4AB 108.5 . . ?
H4AA C4A H4AB 107.5 . . ?
C5C C6C H6CA 109.5 . . ?
C5C C6C H6CB 109.5 . . ?
C5C C6C H6CC 109.5 . . ?
H6CA C6C H6CB 109.5 . . ?
H6CA C6C H6CC 109.5 . . ?
H6CB C6C H6CC 109.5 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 C7 111.5(11) . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 C3 110.8(12) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C2 C3 H3A 104.7 . . ?
C2 C3 H3B 104.7 . . ?
H3A C3 H3B 105.7 . . ?
C4 C3 C2 130.4(16) . . ?
C4 C3 H3A 104.7 . . ?
C4 C3 H3B 104.7 . . ?
C8 C9 H9A 105.1 . . ?
C8 C9 H9B 105.1 . . ?
C8 C9 C10 128.7(16) . . ?
H9A C9 H9B 105.9 . . ?
C10 C9 H9A 105.1 . . ?
C10 C9 H9B 105.1 . . ?
H5A C5 H5B 106.1 . . ?
C6 C5 H5A 105.6 . . ?
C6 C5 H5B 105.6 . . ?
C6 C5 C4 127.0(16) . . ?
C4 C5 H5A 105.6 . . ?
C4 C5 H5B 105.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C4 H4A 106.6 . . ?
C3 C4 H4B 106.6 . . ?
C5 C4 C3 122.8(15) . . ?
C5 C4 H4A 106.6 . . ?
C5 C4 H4B 106.6 . . ?
H4A C4 H4B 106.6 . . ?
H11G C11 H11H 108.4 . . ?
C12 C11 H11G 110.1 . . ?
C12 C11 H11H 110.1 . . ?
C10 C11 H11G 110.1 . . ?
C10 C11 H11H 110.1 . . ?
C10 C11 C12 108.0(18) . . ?
C11 C12 H12J 109.5 . . ?
C11 C12 H12K 109.5 . . ?
C11 C12 H12L 109.5 . . ?
H12J C12 H12K 109.5 . . ?
H12J C12 H12L 109.5 . . ?
H12K C12 H12L 109.5 . . ?
C9 C10 H10G 106.5 . . ?
C9 C10 H10H 106.5 . . ?
C11 C10 C9 123.1(19) . . ?
C11 C10 H10G 106.5 . . ?
C11 C10 H10H 106.5 . . ?
H10G C10 H10H 106.5 . . ?
H12G C12B H12H 109.5 . . ?
H12G C12B H12I 109.5 . . ?
H12H C12B H12I 109.5 . . ?
C11B C12B H12G 109.5 . . ?
C11B C12B H12H 109.5 . . ?
C11B C12B H12I 109.5 . . ?
C10B C11B C12B 147.3(10) . . ?
C10B C11B H11E 100.0 . . ?
C10B C11B H11F 100.0 . . ?
C12B C11B H11E 100.0 . . ?
C12B C11B H11F 100.0 . . ?
H11E C11B H11F 104.2 . . ?

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
S1 C70 C16 C58 76.7(6) . . . . ?
S1 C70 C16 C66 -94.7(5) . . . . ?
S1 C70 C29 C2Y -2.6(6) . . . . ?
S1 C70 C29 C7B 179.7(4) . . . . ?
S1 C28 C2Y C29 -0.1(7) . . . . ?
S1 C28 C2Z C2F 7.2(11) . . . . ?
S2 C2O C39 C30 0.2(8) . . . . ?
S2 C2O C39 C7 -177.6(6) . . . . ?
S2 C2U C30 C39 -0.4(8) . . . . ?
S3 C42 C59 C3E -2.3(7) . . . . ?
S3 C42 C59 C1C 178.4(6) . . . . ?
S3 C2M C3E C59 0.9(7) . . . . ?
S4 C48 C61 C73 66.0(6) . . . . ?
S4 C48 C61 C1E -104.8(5) . . . . ?
S4 C48 C14 C1Z 0.9(5) . . . . ?
S4 C48 C14 C1B -179.6(4) . . . . ?
S4 C19 C1V C2L 22.3(10) . . . . ?
S4 C19 C1Z C14 -2.5(6) . . . . ?
S5 C1K C1W C2G 0.6(6) . . . . ?
S5 C1K C1W C1 177.0(5) . . . . ?
S5 C1U C2F C2Z 0.6(11) . . . . ?
S5 C1U C2G C1W -0.1(7) . . . . ?
S6 C1L C1N C69 -85.6(6) . . . . ?
S6 C1L C1N C72 83.2(6) . . . . ?
S6 C1L C3M C3L -2.9(9) . . . . ?
S6 C1L C3M C7C 168.0(8) . . . . ?
S6 C2D C2P C1Y 2.5(10) . . . . ?
S6 C2D C3L C3M -2.3(9) . . . . ?
S7 C26 C2W C32 -0.3(7) . . . . ?
S7 C26 C2W C1A -178.4(5) . . . . ?
S7 C2E C2L C1V -1.8(9) . . . . ?
S7 C2E C32 C2W -1.6(7) . . . . ?
S8 C17 C1P C1T 1.0(6) . . . . ?
S8 C17 C1Y C2P 8.4(10) . . . . ?
S8 C1H C1T C1P -0.7(6) . . . . ?
S8 C1H C1T C7A 178.5(4) . . . . ?
C45 C46 C13 C27 2.8(8) . . . . ?
C45 C46 C21 C1G -4.8(9) . . . . ?
C45 C46 C21 C1K 164.0(5) . . . . ?
C45 C34 C22 C27 0.2(9) . . . . ?
C45 C1D C1H S8 81.3(5) . . . . ?
C45 C1D C1H C1T -102.5(8) . . . . ?
C46 C45 C34 C22 0.1(9) . . . . ?
C46 C45 C1D C71 7.3(8) . . . . ?
C46 C45 C1D C1H -164.1(5) . . . . ?
C46 C13 C27 C22 -2.5(9) . . . . ?
C46 C21 C1G C71 6.4(9) . . . . ?
C46 C21 C1G C35 -175.9(6) . . . . ?
C46 C21 C1K S5 -90.6(6) . . . . ?
C46 C21 C1K C1W 87.0(9) . . . . ?
C48 S4 C19 C1V 179.9(5) . . . . ?
C48 S4 C19 C1Z 2.5(4) . . . . ?
C48 C61 C73 C68 -162.5(5) . . . . ?
C48 C61 C73 C2S 14.7(8) . . . . ?
C48 C61 C1E C1M 166.2(5) . . . . ?
C48 C61 C1E C23 -10.1(8) . . . . ?
C48 C14 C1Z C19 1.1(7) . . . . ?
C48 C14 C1B C2B 96.8(6) . . . . ?
C58 C69 C1N C72 -4.3(9) . . . . ?
C58 C69 C1N C1L 164.2(5) . . . . ?
C58 C69 C1Q C25 -0.8(9) . . . . ?
C58 C1I C2R C25 -1.0(10) . . . . ?
C61 C48 C14 C1Z -170.6(5) . . . . ?
C61 C48 C14 C1B 8.9(9) . . . . ?
C61 C73 C2S C36 -174.8(6) . . . . ?
C61 C1E C1M C1F -3.1(8) . . . . ?
C61 C1E C1M C1O -179.0(5) . . . . ?
C61 C1E C23 C20 179.9(6) . . . . ?
C62 C15 C2K C2H 6.1(9) . . . . ?
C62 C15 C2K C3H -177.7(6) . . . . ?
C62 C15 C2O S2 -98.8(6) . . . . ?
C62 C15 C2O C39 76.9(10) . . . . ?
C62 C1R C2J C2Q 0.9(10) . . . . ?
C62 C1S C2T C2Q -2.4(9) . . . . ?
C66 C72 C1N C69 5.4(9) . . . . ?
C66 C72 C1N C1L -163.1(5) . . . . ?
C66 C72 C2V C2X 0.3(9) . . . . ?
C66 C2I C31 C2X -0.2(10) . . . . ?
C68 C73 C2S C36 2.4(9) . . . . ?
C68 C1F C1M C1E 7.4(9) . . . . ?
C68 C1F C1M C1O -176.9(6) . . . . ?
C68 C40 C38 C36 0.0(10) . . . . ?
C69 C58 C16 C66 7.1(8) . . . . ?
C69 C58 C16 C70 -164.4(5) . . . . ?
C69 C58 C1I C2R 0.3(9) . . . . ?
C69 C1Q C25 C2R 0.1(9) . . . . ?
C70 S1 C28 C2Y -1.2(5) . . . . ?
C70 S1 C28 C2Z 179.2(5) . . . . ?
C70 C29 C2Y C28 1.8(8) . . . . ?
C70 C29 C7B C8B 98.9(8) . . . . ?
C71 C18 C33 C41 -0.3(10) . . . . ?
C71 C1D C1H S8 -90.1(6) . . . . ?
C71 C1D C1H C1T 86.1(8) . . . . ?
C71 C1G C35 C41 2.1(9) . . . . ?
C72 C66 C16 C58 -6.0(8) . . . . ?
C72 C66 C16 C70 165.1(5) . . . . ?
C72 C66 C2I C31 0.6(9) . . . . ?
C72 C2V C2X C31 0.0(10) . . . . ?
C73 C61 C1E C1M -4.8(8) . . . . ?
C73 C61 C1E C23 178.9(5) . . . . ?
C73 C68 C1F C1M -3.7(9) . . . . ?
C73 C68 C1F C26 168.2(5) . . . 2_655 ?
C73 C68 C40 C38 1.9(9) . . . . ?
C73 C2S C36 C38 -0.5(10) . . . . ?
C14 C48 C61 C73 -122.8(6) . . . . ?
C14 C48 C61 C1E 66.4(8) . . . . ?
C14 C1B C2B C3B 179.7(5) . . . . ?
C15 C62 C1R C2J 177.6(6) . . . . ?
C15 C62 C1S C1J -0.4(9) . . . . ?
C15 C62 C1S C2T -177.0(5) . . . . ?
C15 C2K C3H C3I -178.2(6) . . . . ?
C15 C2O C39 C30 -175.8(7) . . . . ?
C15 C2O C39 C7 6.5(12) . . . . ?
C16 C58 C69 C1N -2.0(8) . . . . ?
C16 C58 C69 C1Q 176.3(5) . . . . ?
C16 C58 C1I C2R -175.2(6) . . . . ?
C16 C66 C72 C1N -0.2(8) . . . . ?
C16 C66 C72 C2V -177.0(5) . . . . ?
C16 C66 C2I C31 176.9(6) . . . . ?
C16 C70 C29 C2Y 178.6(6) . . . . ?
C16 C70 C29 C7B 0.9(10) . . . . ?
C17 S8 C1H C1D 178.1(4) . . . . ?
C17 S8 C1H C1T 1.1(5) . . . . ?
C17 C1P C1T C1H -0.2(7) . . . . ?
C17 C1P C1T C7A -179.4(5) . . . . ?
C17 C1Y C2P C2D 3.1(13) . . . . ?
C18 C71 C1D C45 177.3(5) . . . . ?
C18 C71 C1D C1H -11.4(8) . . . . ?
C18 C71 C1G C21 176.0(5) . . . . ?
C18 C71 C1G C35 -1.8(8) . . . . ?
C18 C33 C41 C35 0.5(10) . . . . ?
C19 S4 C48 C61 171.1(4) . . . . ?
C19 S4 C48 C14 -2.0(4) . . . . ?
C19 C1V C2L C2E 1.3(12) . . . . ?
C13 C46 C21 C1G 178.4(6) . . . . ?
C13 C46 C21 C1K -12.8(9) . . . . ?
C21 C46 C13 C27 179.6(6) . . . . ?
C21 C1G C35 C41 -175.6(6) . . . . ?
C21 C1K C1W C2G -177.1(6) . . . . ?
C21 C1K C1W C1 -0.6(11) . . . . ?
C34 C45 C46 C13 -1.6(8) . . . . ?
C34 C45 C46 C21 -178.4(5) . . . . ?
C34 C45 C1D C71 -176.5(5) . . . . ?
C34 C45 C1D C1H 12.2(8) . . . . ?
C34 C22 C27 C13 1.0(10) . . . . ?
C1D C45 C46 C13 174.9(5) . . . . ?
C1D C45 C46 C21 -2.0(8) . . . . ?
C1D C45 C34 C22 -176.2(6) . . . . ?
C1D C71 C18 C33 178.0(6) . . . . ?
C1D C71 C1G C21 -1.1(8) . . . . ?
C1D C71 C1G C35 -178.9(5) . . . . ?
C1D C1H C1T C1P -177.0(6) . . . . ?
C1D C1H C1T C7A 2.2(10) . . . . ?
C1E C61 C73 C68 8.5(8) . . . . ?
C1E C61 C73 C2S -174.4(5) . . . . ?
C1E C1M C1O C1X -0.3(9) . . . . ?
C1F C68 C73 C61 -4.4(8) . . . . ?
C1F C68 C73 C2S 178.4(5) . . . . ?
C1F C68 C40 C38 -179.6(6) . . . . ?
C1F C1M C1O C1X -176.0(6) . . . . ?
C1F C26 C2W C32 -177.8(6) 2_655 . . . ?
C1F C26 C2W C1A 4.0(11) 2_655 . . . ?
C1G C71 C18 C33 0.9(9) . . . . ?
C1G C71 C1D C45 -5.7(8) . . . . ?
C1G C71 C1D C1H 165.5(5) . . . . ?
C1G C21 C1K S5 78.4(7) . . . . ?
C1G C21 C1K C1W -104.0(8) . . . . ?
C1G C35 C41 C33 -1.4(10) . . . . ?
C1H S8 C17 C1P -1.2(5) . . . . ?
C1H S8 C17 C1Y 177.8(5) . . . . ?
C1H C1T C7A C8A 128.1(6) . . . . ?
C1I C58 C69 C1N -177.7(5) . . . . ?
C1I C58 C69 C1Q 0.6(8) . . . . ?
C1I C58 C16 C66 -177.4(5) . . . . ?
C1I C58 C16 C70 11.2(8) . . . . ?
C1J C1S C2T C2Q -178.8(6) . . . . ?
C1J C42 C59 C3E -175.2(7) 2_666 . . . ?
C1J C42 C59 C1C 5.5(13) 2_666 . . . ?
C1J C2H C2K C15 -0.9(8) . . . . ?
C1J C2H C2K C3H -177.3(6) . . . . ?
C1J C2H C37 C3F 177.6(6) . . . . ?
C1K S5 C1U C2F -178.1(5) . . . . ?
C1K S5 C1U C2G 0.4(5) . . . . ?
C1K C21 C1G C71 -162.2(5) . . . . ?
C1K C21 C1G C35 15.5(9) . . . . ?
C1K C1W C2G C1U -0.3(8) . . . . ?
C1K C1W C1 C2 88.3(13) . . . . ?
C1L S6 C2D C2P -179.9(5) . . . . ?
C1L S6 C2D C3L 0.5(6) . . . . ?
C1L C3M C7C C8C 107.9(12) . . . . ?
C1M C1E C23 C20 3.5(9) . . . . ?
C1M C1O C1X C20 2.2(10) . . . . ?
C1N C69 C1Q C25 177.4(6) . . . . ?
C1N C72 C2V C2X -176.3(6) . . . . ?
C1N C1L C3M C3L -174.3(7) . . . . ?
C1N C1L C3M C7C -3.4(14) . . . . ?
C1O C1X C20 C23 -1.3(10) . . . . ?
C1P C17 C1Y C2P -172.7(7) . . . . ?
C1P C1T C7A C8A -52.8(8) . . . . ?
C1Q C69 C1N C72 177.5(6) . . . . ?
C1Q C69 C1N C1L -14.0(9) . . . . ?
C1Q C25 C2R C1I 0.8(10) . . . . ?
C1R C62 C15 C2K 177.2(6) . . . . ?
C1R C62 C15 C2O -11.6(9) . . . . ?
C1R C62 C1S C1J 177.0(6) . . . . ?
C1R C62 C1S C2T 0.5(8) . . . . ?
C1R C2J C2Q C2T -2.9(11) . . . . ?
C1S C62 C15 C2K -5.5(9) . . . . ?
C1S C62 C15 C2O 165.7(5) . . . . ?
C1S C62 C1R C2J 0.3(9) . . . . ?
C1S C1J C2H C2K -5.0(9) . . . . ?
C1S C1J C2H C37 175.4(6) . . . . ?
C1T C7A C8A C9A 179.1(5) . . . . ?
C1U S5 C1K C21 177.5(4) . . . . ?
C1U S5 C1K C1W -0.6(5) . . . . ?
C1U C2F C2Z C28 1.1(13) . . . . ?
C1V C19 C1Z C14 -179.9(5) . . . . ?
C1W C1 C2 C3 -162.2(13) . . . . ?
C1X C20 C23 C1E -1.6(9) . . . . ?
C1Y C17 C1P C1T -178.0(5) . . . . ?
C1Z C14 C1B C2B -83.8(7) . . . . ?
C1Z C19 C1V C2L -160.7(6) . . . . ?
C1B C14 C1Z C19 -178.4(5) . . . . ?
C1B C2B C3B C4B -177.9(6) . . . . ?
C23 C1E C1M C1F 173.3(5) . . . . ?
C23 C1E C1M C1O -2.6(8) . . . . ?
C24 C2M C3E C59 -178.6(6) . . . . ?
C24 C2N C2U S2 5.4(12) . . . . ?
C24 C2N C2U C30 -177.5(7) . . . . ?
C26 S7 C2E C2L 176.7(5) . . . . ?
C26 S7 C2E C32 1.2(4) . . . . ?
C26 C1F C1M C1E -164.6(5) 2_655 . . . ?
C26 C1F C1M C1O 11.1(9) 2_655 . . . ?
C26 C2W C32 C2E 1.3(8) . . . . ?
C26 C2W C1A C2A -95.8(10) . . . . ?
C2B C3B C4B C5B 175.6(6) . . . . ?
C29 C70 C16 C58 -104.5(7) . . . . ?
C29 C70 C16 C66 84.1(9) . . . . ?
C29 C7B C8B C9B 178.8(8) . . . . ?
C42 S3 C2M C24 177.6(6) . . . . ?
C42 S3 C2M C3E -1.9(5) . . . . ?
C42 C1J C1S C62 -161.6(5) 2_666 . . . ?
C42 C1J C1S C2T 14.9(9) 2_666 . . . ?
C42 C1J C2H C2K 162.5(5) 2_666 . . . ?
C42 C1J C2H C37 -17.1(9) 2_666 . . . ?
C42 C59 C3E C2M 0.9(8) . . . . ?
C42 C59 C1C C2C 129.2(10) . . . . ?
C28 S1 C70 C16 -178.7(4) . . . . ?
C28 S1 C70 C29 2.2(5) . . . . ?
C40 C68 C73 C61 174.2(5) . . . . ?
C40 C68 C73 C2S -3.0(8) . . . . ?
C40 C68 C1F C1M 177.8(6) . . . . ?
C40 C68 C1F C26 -10.3(9) . . . 2_655 ?
C2D S6 C1L C1N 174.7(4) . . . . ?
C2D S6 C1L C3M 1.4(6) . . . . ?
C2D C3L C3M C1L 3.5(11) . . . . ?
C2D C3L C3M C7C -167.4(9) . . . . ?
C2E S7 C26 C1F 177.6(4) . . . 2_655 ?
C2E S7 C26 C2W -0.5(5) . . . . ?
C2F C1U C2G C1W 178.5(6) . . . . ?
C2G C1U C2F C2Z -177.7(7) . . . . ?
C2G C1W C1 C2 -95.9(12) . . . . ?
C2H C1J C1S C62 5.6(9) . . . . ?
C2H C1J C1S C2T -177.9(6) . . . . ?
C2H C2K C3H C3I -1.9(9) . . . . ?
C2H C37 C3F C3I 1.2(11) . . . . ?
C2I C66 C72 C1N 176.2(5) . . . . ?
C2I C66 C72 C2V -0.6(8) . . . . ?
C2I C66 C16 C58 177.7(5) . . . . ?
C2I C66 C16 C70 -11.1(9) . . . . ?
C2J C2Q C2T C1S 3.6(10) . . . . ?
C2K C15 C2O S2 72.5(7) . . . . ?
C2K C15 C2O C39 -111.7(8) . . . . ?
C2K C2H C37 C3F -2.0(10) . . . . ?
C2K C3H C3I C3F 1.1(11) . . . . ?
C2L C2E C32 C2W -177.2(5) . . . . ?
C2M S3 C42 C1J 176.9(5) . . . 2_666 ?
C2M S3 C42 C59 2.4(5) . . . . ?
C2M C24 C2N C2U 1.2(14) . . . . ?
C2N C24 C2M S3 8.1(11) . . . . ?
C2N C24 C2M C3E -172.4(7) . . . . ?
C2N C2U C30 C39 -177.9(6) . . . . ?
C2O S2 C2U C2N 177.9(6) . . . . ?
C2O S2 C2U C30 0.4(5) . . . . ?
C2O C15 C2K C2H -165.2(5) . . . . ?
C2O C15 C2K C3H 11.0(9) . . . . ?
C2O C39 C7 C8 90.6(10) . . . . ?
C2P C2D C3L C3M 178.1(7) . . . . ?
C2S C36 C38 C40 -0.8(11) . . . . ?
C2U S2 C2O C15 176.4(5) . . . . ?
C2U S2 C2O C39 -0.3(5) . . . . ?
C2U C30 C39 C2O 0.2(9) . . . . ?
C2U C30 C39 C7 177.9(7) . . . . ?
C2V C72 C1N C69 -178.0(6) . . . . ?
C2V C72 C1N C1L 13.6(9) . . . . ?
C2V C2X C31 C2I -0.1(10) . . . . ?
C2W C1A C2A C3A 172.2(8) . . . . ?
C2Y C29 C7B C8B -78.5(8) . . . . ?
C2Y C28 C2Z C2F -172.5(7) . . . . ?
C2Z C28 C2Y C29 179.6(6) . . . . ?
C30 C39 C7 C8 -86.8(11) . . . . ?
C32 C2E C2L C1V 173.0(6) . . . . ?
C32 C2W C1A C2A 86.3(10) . . . . ?
C7B C29 C2Y C28 179.5(5) . . . . ?
C7B C8B C9B C10B -169.2(11) . . . . ?
C37 C2H C2K C15 178.7(6) . . . . ?
C37 C2H C2K C3H 2.3(8) . . . . ?
C37 C3F C3I C3H -0.7(11) . . . . ?
C39 C7 C8 C9 -168.7(13) . . . . ?
C59 C1C C2C C3C 154.5(10) . . . . ?
C1 C1W C2G C1U -176.8(6) . . . . ?
C1 C2 C3 C4 131(2) . . . . ?
C3E C59 C1C C2C -50.0(12) . . . . ?
C3B C4B C5B C6B 176.8(8) . . . . ?
C9A C10A C11A C12A 76.7(11) . . . . ?
C8A C9A C10A C11A -175.0(7) . . . . ?
C3L C2D C2P C1Y -178.0(7) . . . . ?
C3L C3M C7C C8C -82.3(15) . . . . ?
C3M C1L C1N C69 85.5(9) . . . . ?
C3M C1L C1N C72 -105.7(9) . . . . ?
C3M C7C C8C C9C 180.0(12) . . . . ?
C1C C59 C3E C2M -179.8(6) . . . . ?
C1C C2C C3C C4C 75.3(15) . . . . ?
C7 C8 C9 C10 172(2) . . . . ?
C1A C2W C32 C2E 179.4(6) . . . . ?
C8B C9B C10B C11B 176.8(12) . . . . ?
C10A C9A C8A C7A 175.8(6) . . . . ?
C7C C8C C9C C10C 155.5(14) . . . . ?
C9B C10B C11B C12B 27(4) . . . . ?
C8C C9C C10C C11C -170.9(14) . . . . ?
C3C C4C C5C C6C 175.7(14) . . . . ?
C2A C3A C4A C5A 173.9(11) . . . . ?
C5C C4C C3C C2C 168.4(11) . . . . ?
C12C C11C C10C C9C 95(2) . . . . ?
C4A C3A C2A C1A 178.0(9) . . . . ?
C6A C5A C4A C3A -167.1(14) . . . . ?
C8 C9 C10 C11 168(2) . . . . ?
C2 C3 C4 C5 176.6(19) . . . . ?
C6 C5 C4 C3 68(3) . . . . ?
C12 C11 C10 C9 43(4) . . . . ?

_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 3.532
_oxdiff_exptl_absorpt_empirical_full_min 0.566
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/methanol'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_d22954
_database_code_depnum_ccdc_archive 'CCDC 2111413'
loop_
_audit_author_name
_audit_author_address
'Masaki Horie'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2021-09-23 deposited with the CCDC.	2022-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        9,10-bis(5-formyl-3-hexylthienyl)anthracene
_chemical_name_common            9,10-bis(5-formyl-3-hexylthienyl)anthracene
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H38 O2 S2'
_chemical_formula_sum            'C36 H38 O2 S2'
_chemical_formula_weight         566.78

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1606(3)
_cell_length_b                   10.9813(4)
_cell_length_c                   15.2260(5)
_cell_angle_alpha                92.2960(10)
_cell_angle_beta                 91.6070(10)
_cell_angle_gamma                95.8050(10)
_cell_volume                     1521.79(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      2.236
_cell_measurement_theta_max      25.09

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             604
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8899
_exptl_absorpt_correction_T_max  0.9857
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42265
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         25.12
_reflns_number_total             5390
_reflns_number_gt                4324
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1265P)²+0.4985P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5390
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.1903
_refine_ls_wR_factor_gt          0.1763
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3175(3) 0.3598(2) 0.17533(15) 0.0274(6) Uani 1 1 d . . .
C2 C 0.3269(3) 0.2965(2) 0.09025(16) 0.0317(6) Uani 1 1 d . . .
H2 H 0.2546 0.3083 0.0463 0.038 Uiso 1 1 calc R . .
C3 C 0.2167(3) 0.4356(2) 0.20035(16) 0.0313(6) Uani 1 1 d . . .
H3 H 0.1387 0.4544 0.1624 0.038 Uiso 1 1 calc R . .
C4 C 0.2377(3) 0.4846(2) 0.28841(16) 0.0303(6) Uani 1 1 d . . .
C5 C 0.1399(3) 0.5692(3) 0.3317(2) 0.0434(7) Uani 1 1 d . . .
H5A H 0.1436 0.6459 0.2994 0.052 Uiso 1 1 calc R . .
H5AB H 0.1774 0.5905 0.3925 0.052 Uiso 1 1 calc R . .
C6 C -0.0209(3) 0.5127(3) 0.3342(2) 0.0494(8) Uani 1 1 d . . .
H6A H -0.0797 0.5729 0.3629 0.059 Uiso 1 1 calc R . .
H6AB H -0.0601 0.4964 0.2732 0.059 Uiso 1 1 calc R . .
C7 C -0.0396(4) 0.3946(3) 0.3828(2) 0.0511(8) Uani 1 1 d . . .
H7A H 0.0261 0.3374 0.3571 0.061 Uiso 1 1 calc R . .
H7AB H -0.0071 0.4127 0.4449 0.061 Uiso 1 1 calc R . .
C8 C -0.1939(4) 0.3310(3) 0.3808(2) 0.0559(9) Uani 1 1 d . . .
H8A H -0.2272 0.3140 0.3187 0.067 Uiso 1 1 calc R . .
H8AB H -0.2594 0.3875 0.4076 0.067 Uiso 1 1 calc R . .
C9 C -0.2103(4) 0.2120(3) 0.4282(3) 0.0603(9) Uani 1 1 d . . .
H9A H -0.1331 0.1613 0.4084 0.072 Uiso 1 1 calc R . .
H9AB H -0.1927 0.2310 0.4919 0.072 Uiso 1 1 calc R . .
C10 C -0.3563(5) 0.1376(4) 0.4150(3) 0.0766(12) Uani 1 1 d . . .
H10A H -0.3689 0.1074 0.3535 0.115 Uiso 1 1 calc R . .
H10B H -0.4347 0.1889 0.4293 0.115 Uiso 1 1 calc R . .
H10C H -0.3608 0.0680 0.4535 0.115 Uiso 1 1 calc R . .
C11 C 0.3598(3) 0.4429(2) 0.32806(16) 0.0276(6) Uani 1 1 d . . .
C12 C 0.4281(3) 0.4742(2) 0.41716(15) 0.0269(6) Uani 1 1 d . . .
C13 C 0.5227(3) 0.5819(2) 0.43074(15) 0.0266(5) Uani 1 1 d . . .
C14 C 0.4514(3) 0.3308(2) 0.63592(17) 0.0331(6) Uani 1 1 d . . .
H14 H 0.5015 0.3451 0.6914 0.040 Uiso 1 1 calc R . .
C15 C 0.3572(3) 0.2280(2) 0.62153(17) 0.0371(7) Uani 1 1 d . . .
H15 H 0.3424 0.1715 0.6668 0.045 Uiso 1 1 calc R . .
C16 C 0.2810(3) 0.2044(3) 0.54003(17) 0.0358(6) Uani 1 1 d . . .
H16 H 0.2133 0.1333 0.5313 0.043 Uiso 1 1 calc R . .
C17 C 0.3039(3) 0.2832(2) 0.47354(16) 0.0308(6) Uani 1 1 d . . .
H17 H 0.2531 0.2652 0.4186 0.037 Uiso 1 1 calc R . .
C18 C 0.4022(3) 0.3915(2) 0.48505(15) 0.0260(5) Uani 1 1 d . . .
C19 C 0.6276(3) 0.1099(2) 0.90593(16) 0.0288(6) Uani 1 1 d . . .
C20 C 0.5075(3) 0.0407(2) 0.85623(18) 0.0343(6) Uani 1 1 d . . .
H20 H 0.4880 -0.0438 0.8671 0.041 Uiso 1 1 calc R . .
C21 C 0.7151(3) 0.0709(2) 0.97069(17) 0.0328(6) Uani 1 1 d . . .
H21 H 0.7048 -0.0105 0.9903 0.039 Uiso 1 1 calc R . .
C22 C 0.8233(3) 0.1631(2) 1.00637(17) 0.0322(6) Uani 1 1 d . . .
C23 C 0.9411(4) 0.1469(3) 1.0748(2) 0.0503(8) Uani 1 1 d . . .
H23A H 1.0272 0.1208 1.0440 0.060 Uiso 1 1 calc R . .
H23B H 0.9717 0.2280 1.1040 0.060 Uiso 1 1 calc R . .
C24 C 0.9038(4) 0.0595(3) 1.1434(2) 0.0525(9) Uani 1 1 d . . .
H24A H 0.8848 -0.0238 1.1155 0.063 Uiso 1 1 calc R . .
H24B H 0.8120 0.0799 1.1707 0.063 Uiso 1 1 calc R . .
C25 C 1.0228(4) 0.0584(3) 1.2154(2) 0.0529(9) Uani 1 1 d . . .
H25A H 1.1165 0.0454 1.1874 0.063 Uiso 1 1 calc R . .
H25B H 1.0357 0.1400 1.2464 0.063 Uiso 1 1 calc R . .
C26 C 0.9932(4) -0.0360(3) 1.2814(2) 0.0629(10) Uani 1 1 d . . .
H26A H 0.9937 -0.1178 1.2517 0.075 Uiso 1 1 calc R . .
H26B H 0.8935 -0.0302 1.3035 0.075 Uiso 1 1 calc R . .
C27 C 1.1000(4) -0.0269(4) 1.3586(2) 0.0593(9) Uani 1 1 d . . .
H27A H 1.0950 0.0530 1.3903 0.071 Uiso 1 1 calc R . .
H27B H 1.0682 -0.0918 1.3992 0.071 Uiso 1 1 calc R . .
C28 C 1.2563(5) -0.0382(4) 1.3368(3) 0.0676(10) Uani 1 1 d . . .
H28A H 1.2622 -0.1145 1.3020 0.101 Uiso 1 1 calc R . .
H28B H 1.3155 -0.0393 1.3913 0.101 Uiso 1 1 calc R . .
H28C H 1.2935 0.0316 1.3029 0.101 Uiso 1 1 calc R . .
C29 C 0.8115(3) 0.2730(2) 0.96677(16) 0.0272(6) Uani 1 1 d . . .
C30 C 0.9074(3) 0.3894(2) 0.98406(15) 0.0250(5) Uani 1 1 d . . .
C31 C 0.8606(3) 0.4838(2) 1.03850(15) 0.0252(5) Uani 1 1 d . . .
C32 C 1.2802(3) 0.5278(2) 0.92155(17) 0.0331(6) Uani 1 1 d . . .
H32 H 1.3435 0.6016 0.9307 0.040 Uiso 1 1 calc R . .
C33 C 1.3236(3) 0.4346(3) 0.87090(19) 0.0384(7) Uani 1 1 d . . .
H33 H 1.4176 0.4435 0.8458 0.046 Uiso 1 1 calc R . .
C34 C 1.2313(3) 0.3241(3) 0.85475(17) 0.0362(6) Uani 1 1 d . . .
H34 H 1.2639 0.2595 0.8195 0.043 Uiso 1 1 calc R . .
C35 C 1.0966(3) 0.3106(2) 0.88967(16) 0.0302(6) Uani 1 1 d . . .
H35 H 1.0343 0.2372 0.8769 0.036 Uiso 1 1 calc R . .
C36 C 1.0460(3) 0.4044(2) 0.94523(15) 0.0249(5) Uani 1 1 d . . .
O1 O 0.4199(2) 0.22976(19) 0.07119(12) 0.0440(5) Uani 1 1 d . . .
O2 O 0.4304(2) 0.0828(2) 0.80196(14) 0.0473(5) Uani 1 1 d . . .
S1 S 0.44358(7) 0.34421(6) 0.25901(4) 0.0296(2) Uani 1 1 d . . .
S2 S 0.67398(7) 0.26246(6) 0.88704(4) 0.0330(2) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C3 1.357(4) . ?
C1 C2 1.454(4) . ?
C1 S1 1.721(2) . ?
C2 O1 1.212(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.425(3) . ?
C3 H3 0.9500 . ?
C4 C11 1.383(4) . ?
C4 C5 1.501(4) . ?
C5 C6 1.542(4) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 C7 1.515(5) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 C8 1.511(5) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C9 1.514(5) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.499(5) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.490(3) . ?
C11 S1 1.730(3) . ?
C12 C13 1.398(3) . ?
C12 C18 1.413(3) . ?
C13 C14 1.432(3) 2_666 ?
C13 C18 1.443(3) 2_666 ?
C14 C15 1.356(4) . ?
C14 C13 1.432(3) 2_666 ?
C14 H14 0.9500 . ?
C15 C16 1.408(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.365(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.419(3) . ?
C17 H17 0.9500 . ?
C18 C13 1.443(3) 2_666 ?
C19 C21 1.363(4) . ?
C19 C20 1.449(3) . ?
C19 S2 1.723(2) . ?
C20 O2 1.208(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.423(3) . ?
C21 H21 0.9500 . ?
C22 C29 1.382(3) . ?
C22 C23 1.507(4) . ?
C23 C24 1.472(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.525(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.483(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.501(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.495(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.486(3) . ?
C29 S2 1.717(2) . ?
C30 C31 1.410(3) . ?
C30 C36 1.413(3) . ?
C31 C36 1.432(3) 2_767 ?
C31 C32 1.438(4) 2_767 ?
C32 C33 1.356(4) . ?
C32 C31 1.438(4) 2_767 ?
C32 H32 0.9500 . ?
C33 C34 1.415(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.354(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.428(4) . ?
C35 H35 0.9500 . ?
C36 C31 1.432(3) 2_767 ?

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
C3 C1 C2 127.6(2) . . ?
C3 C1 S1 111.51(18) . . ?
C2 C1 S1 120.9(2) . . ?
O1 C2 C1 125.0(2) . . ?
O1 C2 H2 117.5 . . ?
C1 C2 H2 117.5 . . ?
C1 C3 C4 114.3(2) . . ?
C1 C3 H3 122.9 . . ?
C4 C3 H3 122.9 . . ?
C11 C4 C3 110.6(2) . . ?
C11 C4 C5 125.0(2) . . ?
C3 C4 C5 124.4(2) . . ?
C4 C5 C6 112.7(2) . . ?
C4 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
C4 C5 H5AB 109.1 . . ?
C6 C5 H5AB 109.1 . . ?
H5A C5 H5AB 107.8 . . ?
C7 C6 C5 113.5(3) . . ?
C7 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
C7 C6 H6AB 108.9 . . ?
C5 C6 H6AB 108.9 . . ?
H6A C6 H6AB 107.7 . . ?
C8 C7 C6 115.2(3) . . ?
C8 C7 H7A 108.5 . . ?
C6 C7 H7A 108.5 . . ?
C8 C7 H7AB 108.5 . . ?
C6 C7 H7AB 108.5 . . ?
H7A C7 H7AB 107.5 . . ?
C7 C8 C9 114.6(3) . . ?
C7 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
C7 C8 H8AB 108.6 . . ?
C9 C8 H8AB 108.6 . . ?
H8A C8 H8AB 107.6 . . ?
C10 C9 C8 115.4(3) . . ?
C10 C9 H9A 108.4 . . ?
C8 C9 H9A 108.4 . . ?
C10 C9 H9AB 108.4 . . ?
C8 C9 H9AB 108.4 . . ?
H9A C9 H9AB 107.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 C12 129.6(2) . . ?
C4 C11 S1 112.21(18) . . ?
C12 C11 S1 118.11(19) . . ?
C13 C12 C18 121.2(2) . . ?
C13 C12 C11 119.3(2) . . ?
C18 C12 C11 119.4(2) . . ?
C12 C13 C14 122.6(2) . 2_666 ?
C12 C13 C18 119.7(2) . 2_666 ?
C14 C13 C18 117.6(2) 2_666 2_666 ?
C15 C14 C13 121.4(2) . 2_666 ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 2_666 . ?
C14 C15 C16 120.6(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 121.2(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C12 C18 C17 122.3(2) . . ?
C12 C18 C13 119.1(2) . 2_666 ?
C17 C18 C13 118.7(2) . 2_666 ?
C21 C19 C20 128.3(2) . . ?
C21 C19 S2 111.33(18) . . ?
C20 C19 S2 120.4(2) . . ?
O2 C20 C19 124.7(3) . . ?
O2 C20 H20 117.6 . . ?
C19 C20 H20 117.6 . . ?
C19 C21 C22 113.9(2) . . ?
C19 C21 H21 123.0 . . ?
C22 C21 H21 123.0 . . ?
C29 C22 C21 110.6(2) . . ?
C29 C22 C23 122.7(2) . . ?
C21 C22 C23 126.6(2) . . ?
C24 C23 C22 117.2(3) . . ?
C24 C23 H23A 108.0 . . ?
C22 C23 H23A 108.0 . . ?
C24 C23 H23B 108.0 . . ?
C22 C23 H23B 108.0 . . ?
H23A C23 H23B 107.2 . . ?
C23 C24 C25 114.0(3) . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 C24 115.0(3) . . ?
C26 C25 H25A 108.5 . . ?
C24 C25 H25A 108.5 . . ?
C26 C25 H25B 108.5 . . ?
C24 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 C27 115.1(3) . . ?
C25 C26 H26A 108.5 . . ?
C27 C26 H26A 108.5 . . ?
C25 C26 H26B 108.5 . . ?
C27 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C28 C27 C26 115.5(3) . . ?
C28 C27 H27A 108.4 . . ?
C26 C27 H27A 108.4 . . ?
C28 C27 H27B 108.4 . . ?
C26 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C29 C30 126.7(2) . . ?
C22 C29 S2 112.61(18) . . ?
C30 C29 S2 120.60(18) . . ?
C31 C30 C36 120.3(2) . . ?
C31 C30 C29 120.4(2) . . ?
C36 C30 C29 119.3(2) . . ?
C30 C31 C36 119.9(2) . 2_767 ?
C30 C31 C32 121.9(2) . 2_767 ?
C36 C31 C32 118.2(2) 2_767 2_767 ?
C33 C32 C31 120.6(2) . 2_767 ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 2_767 . ?
C32 C33 C34 121.2(3) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C35 C34 C33 119.9(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 121.5(2) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C30 C36 C35 121.8(2) . . ?
C30 C36 C31 119.7(2) . 2_767 ?
C35 C36 C31 118.5(2) . 2_767 ?
C1 S1 C11 91.42(12) . . ?
C29 S2 C19 91.49(12) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.12
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.075




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_d22953
_database_code_depnum_ccdc_archive 'CCDC 2111412'
loop_
_audit_author_name
_audit_author_address
'Masaki Horie'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2021-09-23 deposited with the CCDC.	2022-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        9,10-bis(5-formyl-3-hexylthienyl)anthracene
_chemical_name_common            9,10-bis(5-formyl-3-hexylthienyl)anthracene
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H38 O2 S2'
_chemical_formula_sum            'C36 H38 O2 S2'
_chemical_formula_weight         566.78

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   9.6891(4)
_cell_length_b                   21.8811(9)
_cell_length_c                   15.0076(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.6140(10)
_cell_angle_gamma                90.00
_cell_volume                     3015.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9913
_cell_measurement_theta_min      2.348
_cell_measurement_theta_max      25.358

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9215
_exptl_absorpt_correction_T_max  0.9596
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            54303
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         25.38
_reflns_number_total             5508
_reflns_number_gt                4883
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0363P)²+1.3823P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5508
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0858
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.04413(15) 0.53831(7) 0.90486(10) 0.0296(3) Uani 1 1 d . . .
C2 C 1.17528(16) 0.51548(8) 0.97447(12) 0.0369(4) Uani 1 1 d . . .
H2 H 1.2049 0.4751 0.9660 0.044 Uiso 1 1 calc R . .
C3 C 0.96291(16) 0.50900(7) 0.82489(11) 0.0316(3) Uani 1 1 d . . .
H3 H 0.9858 0.4693 0.8081 0.038 Uiso 1 1 calc R . .
C4 C 0.84126(15) 0.54317(6) 0.76908(10) 0.0285(3) Uani 1 1 d . . .
C5 C 0.73276(17) 0.51977(7) 0.67961(11) 0.0356(3) Uani 1 1 d . . .
H5A H 0.7822 0.5141 0.6317 0.043 Uiso 1 1 calc R . .
H5AB H 0.6550 0.5506 0.6554 0.043 Uiso 1 1 calc R . .
C6 C 0.66411(19) 0.45932(8) 0.69394(11) 0.0401(4) Uani 1 1 d . . .
H6A H 0.7415 0.4279 0.7135 0.048 Uiso 1 1 calc R . .
H6AB H 0.6227 0.4643 0.7459 0.048 Uiso 1 1 calc R . .
C7 C 0.54497(18) 0.43636(8) 0.60746(11) 0.0395(4) Uani 1 1 d . . .
H7A H 0.4661 0.4672 0.5882 0.047 Uiso 1 1 calc R . .
H7AB H 0.5854 0.4314 0.5551 0.047 Uiso 1 1 calc R . .
C8 C 0.48185(19) 0.37580(8) 0.62535(12) 0.0417(4) Uani 1 1 d . . .
H8A H 0.5612 0.3452 0.6429 0.050 Uiso 1 1 calc R . .
H8AB H 0.4465 0.3808 0.6800 0.050 Uiso 1 1 calc R . .
C9 C 0.35802(18) 0.35055(8) 0.54375(12) 0.0447(4) Uani 1 1 d . . .
H9A H 0.3919 0.3452 0.4886 0.054 Uiso 1 1 calc R . .
H9AB H 0.2768 0.3803 0.5265 0.054 Uiso 1 1 calc R . .
C10 C 0.3032(2) 0.28969(9) 0.56771(15) 0.0567(5) Uani 1 1 d . . .
H10A H 0.2212 0.2757 0.5143 0.085 Uiso 1 1 calc R . .
H10B H 0.2713 0.2946 0.6230 0.085 Uiso 1 1 calc R . .
H10C H 0.3819 0.2595 0.5812 0.085 Uiso 1 1 calc R . .
C11 C 0.83361(14) 0.59890(6) 0.80923(10) 0.0260(3) Uani 1 1 d . . .
C12 C 0.72110(14) 0.64705(6) 0.77396(9) 0.0244(3) Uani 1 1 d . . .
C13 C 0.58363(14) 0.63944(6) 0.78610(9) 0.0237(3) Uani 1 1 d . . .
C14 C 0.55049(15) 0.58808(6) 0.83448(10) 0.0274(3) Uani 1 1 d . . .
H14 H 0.6211 0.5568 0.8567 0.033 Uiso 1 1 calc R . .
C15 C 0.41971(16) 0.58332(7) 0.84923(10) 0.0314(3) Uani 1 1 d . . .
H15 H 0.4002 0.5489 0.8819 0.038 Uiso 1 1 calc R . .
C16 C 0.31230(16) 0.62901(7) 0.81641(11) 0.0350(3) Uani 1 1 d . . .
H16 H 0.2226 0.6258 0.8291 0.042 Uiso 1 1 calc R . .
C17 C 0.33661(16) 0.67735(7) 0.76685(11) 0.0323(3) Uani 1 1 d . . .
H17 H 0.2622 0.7070 0.7434 0.039 Uiso 1 1 calc R . .
C18 C 0.47214(15) 0.68453(6) 0.74917(9) 0.0257(3) Uani 1 1 d . . .
C19 C 0.49962(15) 0.73465(6) 0.69838(9) 0.0257(3) Uani 1 1 d . . .
C20 C 0.63872(15) 0.74394(6) 0.69060(9) 0.0254(3) Uani 1 1 d . . .
C21 C 0.67281(16) 0.79707(7) 0.64618(10) 0.0321(3) Uani 1 1 d . . .
H21 H 0.5991 0.8266 0.6201 0.038 Uiso 1 1 calc R . .
C22 C 0.80814(18) 0.80606(7) 0.64062(12) 0.0386(4) Uani 1 1 d . . .
H22 H 0.8293 0.8423 0.6127 0.046 Uiso 1 1 calc R . .
C23 C 0.91806(17) 0.76166(8) 0.67626(12) 0.0388(4) Uani 1 1 d . . .
H23 H 1.0121 0.7680 0.6709 0.047 Uiso 1 1 calc R . .
C24 C 0.89080(16) 0.71010(7) 0.71806(11) 0.0322(3) Uani 1 1 d . . .
H24 H 0.9657 0.6806 0.7406 0.039 Uiso 1 1 calc R . .
C25 C 0.75135(14) 0.69945(6) 0.72878(9) 0.0252(3) Uani 1 1 d . . .
C26 C 0.37778(15) 0.77636(6) 0.64968(10) 0.0285(3) Uani 1 1 d . . .
C27 C 0.28549(16) 0.77027(7) 0.55900(10) 0.0320(3) Uani 1 1 d . . .
C28 C 0.29888(19) 0.72197(8) 0.49064(11) 0.0420(4) Uani 1 1 d . . .
H28A H 0.3689 0.6906 0.5256 0.050 Uiso 1 1 calc R . .
H28B H 0.3398 0.7410 0.4447 0.050 Uiso 1 1 calc R . .
C29 C 0.1558(2) 0.69046(9) 0.43685(12) 0.0490(4) Uani 1 1 d . . .
H29A H 0.0868 0.7220 0.4013 0.059 Uiso 1 1 calc R . .
H29B H 0.1746 0.6623 0.3904 0.059 Uiso 1 1 calc R . .
C30 C 0.08222(19) 0.65448(9) 0.49592(14) 0.0509(5) Uani 1 1 d . . .
H30A H 0.0719 0.6814 0.5464 0.061 Uiso 1 1 calc R . .
H30B H -0.0170 0.6431 0.4556 0.061 Uiso 1 1 calc R . .
C31 C 0.1614(2) 0.59696(9) 0.54049(13) 0.0494(4) Uani 1 1 d . . .
H31A H 0.2592 0.6082 0.5830 0.059 Uiso 1 1 calc R . .
H31B H 0.1747 0.5704 0.4905 0.059 Uiso 1 1 calc R . .
C32 C 0.0816(2) 0.56114(9) 0.59609(14) 0.0538(5) Uani 1 1 d . . .
H32A H 0.0678 0.5877 0.6460 0.065 Uiso 1 1 calc R . .
H32B H -0.0160 0.5495 0.5536 0.065 Uiso 1 1 calc R . .
C33 C 0.1623(3) 0.50414(11) 0.64062(15) 0.0689(6) Uani 1 1 d . . .
H33A H 0.1750 0.4773 0.5915 0.103 Uiso 1 1 calc R . .
H33B H 0.1063 0.4827 0.6751 0.103 Uiso 1 1 calc R . .
H33C H 0.2580 0.5154 0.6842 0.103 Uiso 1 1 calc R . .
C34 C 0.17688(16) 0.81639(7) 0.53733(11) 0.0354(4) Uani 1 1 d . . .
H34 H 0.1030 0.8194 0.4780 0.042 Uiso 1 1 calc R . .
C35 C 0.18833(16) 0.85598(7) 0.60944(11) 0.0322(3) Uani 1 1 d . . .
C36 C 0.09133(18) 0.90628(7) 0.61123(13) 0.0385(4) Uani 1 1 d . . .
H36 H 0.0115 0.9138 0.5560 0.046 Uiso 1 1 calc R . .
O1 O 1.24978(13) 0.54334(6) 1.04203(9) 0.0522(3) Uani 1 1 d . . .
O2 O 0.10519(15) 0.93896(6) 0.67771(10) 0.0575(4) Uani 1 1 d . . .
S1 S 0.97249(4) 0.609315(16) 0.91443(3) 0.02958(10) Uani 1 1 d . . .
S2 S 0.33403(4) 0.838047(17) 0.70727(3) 0.03354(11) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C3 1.367(2) . ?
C1 C2 1.452(2) . ?
C1 S1 1.7262(15) . ?
C2 O1 1.206(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.421(2) . ?
C3 H3 0.9500 . ?
C4 C11 1.373(2) . ?
C4 C5 1.506(2) . ?
C5 C6 1.526(2) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 C7 1.521(2) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 C8 1.519(2) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C9 1.519(2) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.519(3) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.4867(19) . ?
C11 S1 1.7318(14) . ?
C12 C25 1.4097(19) . ?
C12 C13 1.4106(19) . ?
C13 C14 1.4291(19) . ?
C13 C18 1.4372(19) . ?
C14 C15 1.358(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.414(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.356(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.429(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.4085(19) . ?
C19 C20 1.404(2) . ?
C19 C26 1.4867(19) . ?
C20 C21 1.430(2) . ?
C20 C25 1.4379(19) . ?
C21 C22 1.355(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.414(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.357(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.430(2) . ?
C24 H24 0.9500 . ?
C26 C27 1.376(2) . ?
C26 S2 1.7269(15) . ?
C27 C34 1.419(2) . ?
C27 C28 1.507(2) . ?
C28 C29 1.528(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.522(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.514(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.523(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.510(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.363(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.453(2) . ?
C35 S2 1.7261(15) . ?
C36 O2 1.200(2) . ?
C36 H36 0.9500 . ?

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
C3 C1 C2 126.63(14) . . ?
C3 C1 S1 111.18(11) . . ?
C2 C1 S1 122.18(12) . . ?
O1 C2 C1 125.65(16) . . ?
O1 C2 H2 117.2 . . ?
C1 C2 H2 117.2 . . ?
C1 C3 C4 114.04(13) . . ?
C1 C3 H3 123.0 . . ?
C4 C3 H3 123.0 . . ?
C11 C4 C3 111.07(13) . . ?
C11 C4 C5 124.97(13) . . ?
C3 C4 C5 123.93(13) . . ?
C4 C5 C6 112.36(13) . . ?
C4 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
C4 C5 H5AB 109.1 . . ?
C6 C5 H5AB 109.1 . . ?
H5A C5 H5AB 107.9 . . ?
C7 C6 C5 114.35(14) . . ?
C7 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 . . ?
C7 C6 H6AB 108.7 . . ?
C5 C6 H6AB 108.7 . . ?
H6A C6 H6AB 107.6 . . ?
C8 C7 C6 112.09(14) . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7AB 109.2 . . ?
C6 C7 H7AB 109.2 . . ?
H7A C7 H7AB 107.9 . . ?
C9 C8 C7 115.72(15) . . ?
C9 C8 H8A 108.4 . . ?
C7 C8 H8A 108.4 . . ?
C9 C8 H8AB 108.4 . . ?
C7 C8 H8AB 108.4 . . ?
H8A C8 H8AB 107.4 . . ?
C8 C9 C10 111.96(15) . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9AB 109.2 . . ?
C10 C9 H9AB 109.2 . . ?
H9A C9 H9AB 107.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 C12 127.55(13) . . ?
C4 C11 S1 112.46(10) . . ?
C12 C11 S1 119.96(10) . . ?
C25 C12 C13 120.53(12) . . ?
C25 C12 C11 120.41(12) . . ?
C13 C12 C11 119.06(12) . . ?
C12 C13 C14 122.21(12) . . ?
C12 C13 C18 119.58(12) . . ?
C14 C13 C18 118.21(12) . . ?
C15 C14 C13 121.04(13) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.70(14) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 120.35(14) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 121.22(14) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 121.99(13) . . ?
C19 C18 C13 119.64(12) . . ?
C17 C18 C13 118.37(13) . . ?
C20 C19 C18 120.66(12) . . ?
C20 C19 C26 120.18(12) . . ?
C18 C19 C26 119.11(12) . . ?
C19 C20 C21 121.80(13) . . ?
C19 C20 C25 119.69(12) . . ?
C21 C20 C25 118.51(13) . . ?
C22 C21 C20 121.25(14) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 120.26(14) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.77(14) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 121.19(14) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C12 C25 C24 122.39(13) . . ?
C12 C25 C20 119.63(12) . . ?
C24 C25 C20 117.97(13) . . ?
C27 C26 C19 126.17(13) . . ?
C27 C26 S2 112.64(11) . . ?
C19 C26 S2 121.14(11) . . ?
C26 C27 C34 110.99(14) . . ?
C26 C27 C28 124.84(13) . . ?
C34 C27 C28 124.16(14) . . ?
C27 C28 C29 114.54(14) . . ?
C27 C28 H28A 108.6 . . ?
C29 C28 H28A 108.6 . . ?
C27 C28 H28B 108.6 . . ?
C29 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C30 C29 C28 116.12(14) . . ?
C30 C29 H29A 108.3 . . ?
C28 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
C28 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C31 C30 C29 114.96(15) . . ?
C31 C30 H30A 108.5 . . ?
C29 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
C29 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C30 C31 C32 113.32(16) . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C33 C32 C31 112.71(17) . . ?
C33 C32 H32A 109.0 . . ?
C31 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C27 113.81(14) . . ?
C35 C34 H34 123.1 . . ?
C27 C34 H34 123.1 . . ?
C34 C35 C36 127.37(15) . . ?
C34 C35 S2 111.60(11) . . ?
C36 C35 S2 120.98(13) . . ?
O2 C36 C35 124.43(16) . . ?
O2 C36 H36 117.8 . . ?
C35 C36 H36 117.8 . . ?
C1 S1 C11 91.25(7) . . ?
C35 S2 C26 90.96(7) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.38
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.035



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_d22931
_database_code_depnum_ccdc_archive 'CCDC 2111414'
loop_
_audit_author_name
_audit_author_address
'Masaki Horie'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2021-09-23 deposited with the CCDC.	2022-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        9,10-bis(5-methyl-3-hexylthienyl)anthracene
_chemical_name_common            9,10-bis(5-methyl-3-hexylthienyl)anthracene
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H80 S4'

_chemical_formula_sum            'C72 H80 S4'

_chemical_formula_weight         1073.60

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3240(6)
_cell_length_b                   12.8415(9)
_cell_length_c                   13.6781(10)
_cell_angle_alpha                72.939(2)
_cell_angle_beta                 86.791(2)
_cell_angle_gamma                72.114(2)
_cell_volume                     1488.95(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7890
_cell_measurement_theta_min      2.423
_cell_measurement_theta_max      24.936

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9254
_exptl_absorpt_correction_T_max  0.9980
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40785
_diffrn_reflns_av_R_equivalents  0.1156
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         24.97
_reflns_number_total             5210
_reflns_number_gt                3714
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0285P)²+4.8834P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5210
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1433
_refine_ls_R_factor_gt           0.0990
_refine_ls_wR_factor_ref         0.1927
_refine_ls_wR_factor_gt          0.1738
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_restrained_S_all      1.178
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1373(5) 0.8973(4) 0.1096(4) 0.0280(12) Uani 1 1 d . . .
C2 C 0.0139(5) 0.9878(4) 0.0497(4) 0.0306(12) Uani 1 1 d . . .
H2 H -0.0544 1.0347 0.0850 0.037 Uiso 1 1 calc R . .
C3 C 0.1694(5) 0.8648(4) 0.2122(4) 0.0305(12) Uani 1 1 d . . .
H3 H 0.1079 0.9025 0.2570 0.037 Uiso 1 1 calc R . .
C4 C 0.3004(5) 0.7715(4) 0.2469(4) 0.0284(12) Uani 1 1 d . . .
C5 C 0.3567(6) 0.7252(5) 0.3572(4) 0.0389(14) Uani 1 1 d . . .
H5A H 0.3496 0.7905 0.3837 0.047 Uiso 1 1 calc R . .
H5AB H 0.4647 0.6806 0.3598 0.047 Uiso 1 1 calc R . .
C6 C 0.2737(7) 0.6503(5) 0.4271(5) 0.0497(16) Uani 1 1 d . . .
H6A H 0.3046 0.6373 0.4989 0.060 Uiso 1 1 calc R . .
H6AB H 0.1642 0.6914 0.4187 0.060 Uiso 1 1 calc R . .
C7 C 0.3006(7) 0.5367(5) 0.4084(5) 0.0525(16) Uani 1 1 d . . .
H7A H 0.4106 0.4984 0.4109 0.063 Uiso 1 1 calc R . .
H7AB H 0.2615 0.5495 0.3386 0.063 Uiso 1 1 calc R . .
C8 C 0.2277(8) 0.4579(6) 0.4843(6) 0.070(2) Uani 1 1 d . . .
H8A H 0.2833 0.4310 0.5510 0.084 Uiso 1 1 calc R . .
H8AB H 0.1233 0.5025 0.4938 0.084 Uiso 1 1 calc R . .
C9 C 0.2225(11) 0.3565(7) 0.4548(7) 0.096(3) Uani 1 1 d . . .
H9A H 0.1926 0.3042 0.5155 0.116 Uiso 1 1 calc R . .
H9AB H 0.1404 0.3830 0.4020 0.116 Uiso 1 1 calc R . .
C10 C 0.3532(12) 0.2908(7) 0.4170(8) 0.112(4) Uani 1 1 d . . .
H10A H 0.3287 0.2319 0.3952 0.168 Uiso 1 1 calc R . .
H10B H 0.4326 0.2544 0.4712 0.168 Uiso 1 1 calc R . .
H10C H 0.3886 0.3409 0.3586 0.168 Uiso 1 1 calc R . .
C11 C 0.3690(5) 0.7306(4) 0.1691(4) 0.0262(11) Uani 1 1 d . . .
C12 C 0.5075(5) 0.6332(4) 0.1724(4) 0.0244(11) Uani 1 1 d . . .
C13 C 0.4961(5) 0.5335(4) 0.1554(4) 0.0242(11) Uani 1 1 d . . .
C14 C 0.3548(5) 0.5194(4) 0.1367(4) 0.0298(12) Uani 1 1 d . . .
H14 H 0.2644 0.5794 0.1362 0.036 Uiso 1 1 calc R . .
C15 C 0.3467(6) 0.4234(4) 0.1198(4) 0.0362(13) Uani 1 1 d . . .
H15 H 0.2511 0.4168 0.1074 0.043 Uiso 1 1 calc R . .
C16 C 0.4776(6) 0.3328(4) 0.1202(4) 0.0338(13) Uani 1 1 d . . .
H16 H 0.4702 0.2653 0.1083 0.041 Uiso 1 1 calc R . .
C17 C 0.6138(5) 0.3415(4) 0.1375(4) 0.0309(12) Uani 1 1 d . . .
H17 H 0.7016 0.2795 0.1377 0.037 Uiso 1 1 calc R . .
C18 C 0.6293(5) 0.4409(4) 0.1555(4) 0.0244(11) Uani 1 1 d . . .
C19 C 0.7725(5) 0.4499(4) 0.1739(4) 0.0250(11) Uani 1 1 d . . .
C20 C 0.7833(5) 0.5493(4) 0.1919(4) 0.0268(11) Uani 1 1 d . . .
C21 C 0.9254(5) 0.5619(4) 0.2105(4) 0.0336(13) Uani 1 1 d . . .
H21 H 1.0151 0.5011 0.2119 0.040 Uiso 1 1 calc R . .
C22 C 0.9344(6) 0.6582(5) 0.2259(5) 0.0448(15) Uani 1 1 d . . .
H22 H 1.0304 0.6644 0.2379 0.054 Uiso 1 1 calc R . .
C23 C 0.8045(6) 0.7502(5) 0.2246(5) 0.0421(15) Uani 1 1 d . . .
H23 H 0.8130 0.8176 0.2360 0.051 Uiso 1 1 calc R . .
C24 C 0.6678(6) 0.7424(4) 0.2073(4) 0.0358(13) Uani 1 1 d . . .
H24 H 0.5809 0.8056 0.2054 0.043 Uiso 1 1 calc R . .
C25 C 0.6497(5) 0.6421(4) 0.1918(4) 0.0260(11) Uani 1 1 d . . .
C26 C 0.9101(5) 0.3540(4) 0.1722(4) 0.0283(12) Uani 1 1 d . . .
C27 C 0.9876(5) 0.2650(4) 0.2510(4) 0.0291(12) Uani 1 1 d . . .
C28 C 0.9424(6) 0.2448(4) 0.3604(4) 0.0389(14) Uani 1 1 d . . .
H28A H 0.8968 0.3195 0.3740 0.047 Uiso 1 1 calc R . .
H28B H 1.0337 0.2031 0.4058 0.047 Uiso 1 1 calc R . .
C29 C 0.8304(7) 0.1764(5) 0.3862(5) 0.0518(16) Uani 1 1 d . . .
H29A H 0.8073 0.1646 0.4595 0.062 Uiso 1 1 calc R . .
H29B H 0.7354 0.2223 0.3458 0.062 Uiso 1 1 calc R . .
C30 C 0.8833(8) 0.0615(5) 0.3661(5) 0.0582(18) Uani 1 1 d . . .
H30A H 0.9781 0.0155 0.4067 0.070 Uiso 1 1 calc R . .
H30B H 0.9068 0.0733 0.2929 0.070 Uiso 1 1 calc R . .
C31 C 0.7713(8) -0.0070(6) 0.3914(5) 0.0612(19) Uani 1 1 d . . .
H31A H 0.8251 -0.0873 0.3938 0.073 Uiso 1 1 calc R . .
H31B H 0.7333 -0.0068 0.4604 0.073 Uiso 1 1 calc R . .
C32 C 0.6392(8) 0.0371(6) 0.3169(6) 0.072(2) Uani 1 1 d . . .
H32A H 0.5881 0.1184 0.3124 0.086 Uiso 1 1 calc R . .
H32B H 0.6773 0.0340 0.2484 0.086 Uiso 1 1 calc R . .
C33 C 0.5262(9) -0.0261(7) 0.3428(7) 0.083(2) Uani 1 1 d . . .
H33A H 0.4473 0.0053 0.2884 0.125 Uiso 1 1 calc R . .
H33B H 0.4810 -0.0180 0.4077 0.125 Uiso 1 1 calc R . .
H33C H 0.5758 -0.1072 0.3495 0.125 Uiso 1 1 calc R . .
C34 C 1.1125(6) 0.1907(4) 0.2158(4) 0.0349(13) Uani 1 1 d . . .
H34 H 1.1792 0.1245 0.2611 0.042 Uiso 1 1 calc R . .
C35 C 1.1300(5) 0.2200(4) 0.1152(4) 0.0304(12) Uani 1 1 d . . .
C36 C 1.2479(6) 0.1611(5) 0.0532(5) 0.0441(15) Uani 1 1 d . . .
H36A H 1.1995 0.1358 0.0065 0.066 Uiso 1 1 calc R . .
H36B H 1.3206 0.0946 0.0991 0.066 Uiso 1 1 calc R . .
H36C H 1.3005 0.2143 0.0135 0.066 Uiso 1 1 calc R . .
S1 S 0.27458(14) 0.80894(11) 0.05335(11) 0.0310(3) Uani 1 1 d . . .
S2 S 0.99001(14) 0.34427(11) 0.05621(11) 0.0306(3) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C3 1.364(7) . ?
C1 C2 1.439(7) . ?
C1 S1 1.739(5) . ?
C2 C2 1.323(10) 2_575 ?
C2 H2 0.9500 . ?
C3 C4 1.409(7) . ?
C3 H3 0.9500 . ?
C4 C11 1.366(7) . ?
C4 C5 1.508(7) . ?
C5 C6 1.509(8) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 C7 1.498(8) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 C8 1.514(9) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C9 1.487(10) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.420(11) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.488(6) . ?
C11 S1 1.724(5) . ?
C12 C13 1.402(6) . ?
C12 C25 1.411(6) . ?
C13 C14 1.431(6) . ?
C13 C18 1.431(6) . ?
C14 C15 1.344(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.403(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.348(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.419(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.417(6) . ?
C19 C20 1.402(7) . ?
C19 C26 1.486(6) . ?
C20 C21 1.428(7) . ?
C20 C25 1.435(6) . ?
C21 C22 1.342(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.405(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.348(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.425(7) . ?
C24 H24 0.9500 . ?
C26 C27 1.360(7) . ?
C26 S2 1.736(5) . ?
C27 C34 1.422(7) . ?
C27 C28 1.501(7) . ?
C28 C29 1.525(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.508(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.527(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.499(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.486(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.331(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.504(7) . ?
C35 S2 1.727(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

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
C3 C1 C2 129.6(5) . . ?
C3 C1 S1 109.1(4) . . ?
C2 C1 S1 121.3(4) . . ?
C2 C2 C1 126.5(6) 2_575 . ?
C2 C2 H2 116.7 2_575 . ?
C1 C2 H2 116.7 . . ?
C1 C3 C4 115.2(4) . . ?
C1 C3 H3 122.4 . . ?
C4 C3 H3 122.4 . . ?
C11 C4 C3 111.9(5) . . ?
C11 C4 C5 125.0(4) . . ?
C3 C4 C5 123.0(5) . . ?
C4 C5 C6 115.1(5) . . ?
C4 C5 H5A 108.5 . . ?
C6 C5 H5A 108.5 . . ?
C4 C5 H5AB 108.5 . . ?
C6 C5 H5AB 108.5 . . ?
H5A C5 H5AB 107.5 . . ?
C7 C6 C5 114.1(5) . . ?
C7 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 . . ?
C7 C6 H6AB 108.7 . . ?
C5 C6 H6AB 108.7 . . ?
H6A C6 H6AB 107.6 . . ?
C6 C7 C8 114.0(6) . . ?
C6 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
C6 C7 H7AB 108.8 . . ?
C8 C7 H7AB 108.8 . . ?
H7A C7 H7AB 107.7 . . ?
C9 C8 C7 115.1(7) . . ?
C9 C8 H8A 108.5 . . ?
C7 C8 H8A 108.5 . . ?
C9 C8 H8AB 108.5 . . ?
C7 C8 H8AB 108.5 . . ?
H8A C8 H8AB 107.5 . . ?
C10 C9 C8 119.6(8) . . ?
C10 C9 H9A 107.4 . . ?
C8 C9 H9A 107.4 . . ?
C10 C9 H9AB 107.4 . . ?
C8 C9 H9AB 107.4 . . ?
H9A C9 H9AB 107.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 C12 129.4(5) . . ?
C4 C11 S1 111.4(3) . . ?
C12 C11 S1 119.2(4) . . ?
C13 C12 C25 120.4(4) . . ?
C13 C12 C11 119.8(4) . . ?
C25 C12 C11 119.9(4) . . ?
C12 C13 C14 122.7(4) . . ?
C12 C13 C18 120.0(4) . . ?
C14 C13 C18 117.2(4) . . ?
C15 C14 C13 121.7(5) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 120.8(5) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.6(4) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C19 C18 C17 121.6(4) . . ?
C19 C18 C13 119.8(4) . . ?
C17 C18 C13 118.6(4) . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 C26 120.7(4) . . ?
C18 C19 C26 119.3(4) . . ?
C19 C20 C21 121.8(4) . . ?
C19 C20 C25 120.2(4) . . ?
C21 C20 C25 118.0(4) . . ?
C22 C21 C20 121.2(5) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 121.3(5) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 122.0(5) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C12 C25 C24 122.6(4) . . ?
C12 C25 C20 119.6(4) . . ?
C24 C25 C20 117.8(4) . . ?
C27 C26 C19 129.3(5) . . ?
C27 C26 S2 111.0(4) . . ?
C19 C26 S2 119.7(4) . . ?
C26 C27 C34 111.3(5) . . ?
C26 C27 C28 124.2(4) . . ?
C34 C27 C28 124.4(5) . . ?
C27 C28 C29 112.7(5) . . ?
C27 C28 H28A 109.1 . . ?
C29 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C30 C29 C28 114.9(5) . . ?
C30 C29 H29A 108.5 . . ?
C28 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C28 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C29 C30 C31 115.0(6) . . ?
C29 C30 H30A 108.5 . . ?
C31 C30 H30A 108.5 . . ?
C29 C30 H30B 108.5 . . ?
C31 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C32 C31 C30 114.3(6) . . ?
C32 C31 H31A 108.7 . . ?
C30 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C33 C32 C31 114.8(6) . . ?
C33 C32 H32A 108.6 . . ?
C31 C32 H32A 108.6 . . ?
C33 C32 H32B 108.6 . . ?
C31 C32 H32B 108.6 . . ?
H32A C32 H32B 107.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C27 115.6(5) . . ?
C35 C34 H34 122.2 . . ?
C27 C34 H34 122.2 . . ?
C34 C35 C36 129.4(5) . . ?
C34 C35 S2 110.0(4) . . ?
C36 C35 S2 120.6(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C11 S1 C1 92.4(2) . . ?
C35 S2 C26 92.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.97
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.073


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/methanol'
