#------------------------------------------------------------------------------
#$Date: 2024-01-06 12:02:22 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288914 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/02/1570245.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1570245
loop_
_publ_author_name
'Bulgarevich, Kirill'
'Takimiya, Kazuo'
_publ_section_title
;
 Crystal-structure simulation of molecular semiconductors:
 brickwork-related crystal structures of methylthiolated
 peri-condensed polycyclic aromatic hydrocarbons.
;
_journal_issue                   12
_journal_name_full               'Materials horizons'
_journal_page_first              5492
_journal_page_last               5499
_journal_paper_doi               10.1039/d3mh01055d
_journal_volume                  10
_journal_year                    2023
_chemical_formula_moiety         '2(C15 H11 S2)'
_chemical_formula_sum            'C30 H22 S4'
_chemical_formula_weight         510.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-07
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2023-07-07 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                108.191(3)
_cell_angle_beta                 91.312(3)
_cell_angle_gamma                99.886(4)
_cell_formula_units_Z            2
_cell_length_a                   5.3250(2)
_cell_length_b                   13.4178(6)
_cell_length_c                   16.3151(4)
_cell_measurement_reflns_used    4196
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.4570
_cell_measurement_theta_min      3.5380
_cell_volume                     1087.36(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  24.00   0.50    5.00    --  -47.91  72.00 178.00  180
  2  ω   -120.00 -29.00   0.50    5.00    --  -47.91 -72.00  48.00  182
  3  ω    -23.00  66.00   0.50    5.00    --   47.91 -72.00  48.00  178
  4  ω     30.00 120.00   0.50    5.00    --   47.91  72.00 178.00  180
  5  ω   -169.00 -78.00   0.50   16.00    --  -97.00 -72.00  48.00  182
  6  ω    -99.00 -25.00   0.50   16.00    --  -97.00  72.00 178.00  148
  7  ω     86.00 175.00   0.50   16.00    --  104.77  72.00 178.00  178
  8  ω     33.00  94.00   0.50   16.00    --  104.77 -72.00  48.00  122
  9  ω    -42.00  25.00   0.50    5.00    --  -47.91  37.00  30.00  134
 10  ω   -120.00 -78.00   0.50    5.00    --  -47.91   0.00 -90.00   84
 11  ω    -24.00  17.00   0.50    5.00    --   47.91 -19.00 120.00   82
 12  ω    -24.00  17.00   0.50    5.00    --   47.91 -19.00  30.00   82
 13  ω    -24.00  17.00   0.50    5.00    --   47.91 -19.00  60.00   82
 14  ω   -166.00 -82.00   0.50   16.00    --  -97.00-125.00-150.00  168
 15  ω   -111.00 -28.00   0.50   16.00    --  -97.00 125.00 150.00  166
 16  ω    -69.00 -25.00   0.50   16.00    --  -97.00  57.00   0.00   88
 17  ω    -69.00 -25.00   0.50   16.00    --  -97.00  57.00  30.00   88
 18  ω    -69.00 -25.00   0.50   16.00    --  -97.00  57.00 -30.00   88
 19  ω     35.00 107.00   0.50   16.00    --  104.77-104.00  74.61  144
 20  ω     33.00 153.00   0.50   16.00    --  104.77   0.00 -30.00  240
 21  ω     97.00 175.00   0.50   16.00    --  104.77  37.00 120.00  156
 22  ω     33.00  64.00   0.50   16.00    --  104.77 -57.00-120.00   62
 23  ω     35.00 106.00   0.50   16.00    --  104.77 -99.00-120.00  142
 24  ω     33.00  64.00   0.50   16.00    --  104.77 -57.00-150.00   62
 25  ω     61.00 134.00   0.50   16.00    --  104.77   0.00  90.00  146
 26  ω     77.00 103.00   0.50   16.00    --  104.77 -99.00 150.00   52
 27  ω     38.00  69.00   0.50   16.00    --  104.77 -99.00 150.00   62
 28  ω     72.00 110.00   0.50   16.00    --  104.77-125.00  60.00   76
 29  ω    103.00 151.00   0.50   16.00    --  104.77   0.00-150.00   96
 30  ω     58.00 104.00   0.50   16.00    --  104.77 -99.00   0.00   92
 31  ω     42.00 102.00   0.50   16.00    --  104.77-125.00 -30.00  120
 32  ω    103.00 149.00   0.50   16.00    --  104.77   0.00 -90.00   92
 33  ω     78.00 105.00   0.50   16.00    --  104.77 -99.00-180.00   54
 34  ω     76.00 105.00   0.50   16.00    --  104.77 -99.00 120.00   58
 35  ω    103.00 153.00   0.50   16.00    --  104.77   0.00 120.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0500047000
_diffrn_orient_matrix_UB_12      0.1230347000
_diffrn_orient_matrix_UB_13      0.0320082000
_diffrn_orient_matrix_UB_21      -0.1889805000
_diffrn_orient_matrix_UB_22      -0.0014678000
_diffrn_orient_matrix_UB_23      -0.0734759000
_diffrn_orient_matrix_UB_31      -0.2204680000
_diffrn_orient_matrix_UB_32      -0.0018032000
_diffrn_orient_matrix_UB_33      0.0593479000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16858
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.595
_diffrn_reflns_theta_min         2.861
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.510
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0774
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1498P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2216
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3030
_reflns_number_total             4425
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3mh01055d2.cif
_cod_data_source_block           221012_mt-peropyrene_thick_plate_100k_auto
_cod_depositor_comments
'Adding full bibliography for 1570243--1570246.cif.'
_cod_original_cell_volume        1087.36(8)
_cod_database_code               1570245
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H S'
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C22(H22), C6(H6), C19(H19), C33(H33), C16(H16), C2(H2), C34(H34),
 C17(H17), C5(H5)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C32(H32A,H32B,H32C), C30(H30A,H30B,
 H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.262
_oxdiff_exptl_absorpt_empirical_full_min 0.783
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S12 S 0.5202(2) 0.81618(10) 0.34194(7) 0.0272(3) Uani 1 1 d . . . . .
S29 S 0.5796(2) 0.93811(9) 1.15808(7) 0.0285(3) Uani 1 1 d . . . . .
S14 S 0.2329(2) 0.81715(10) 0.66562(7) 0.0299(3) Uani 1 1 d . . . . .
S31 S 0.1440(2) 0.68156(10) 0.83372(7) 0.0284(3) Uani 1 1 d . . . . .
C26 C 0.8431(8) 0.5751(4) 0.9989(3) 0.0217(9) Uani 1 1 d . . . . .
C9 C 0.8461(8) 0.5771(4) 0.5005(3) 0.0214(9) Uani 1 1 d . . . . .
C28 C 0.7052(8) 0.7470(4) 1.0701(3) 0.0233(9) Uani 1 1 d . . . . .
C4 C 0.5467(8) 0.6922(4) 0.5736(3) 0.0225(9) Uani 1 1 d . . . . .
C23 C 1.3618(8) 0.5381(4) 1.1440(3) 0.0222(9) Uani 1 1 d . . . . .
H23 H 1.378393 0.601499 1.192232 0.027 Uiso 1 1 calc R U . . .
C10 C 0.6903(8) 0.6548(4) 0.5013(3) 0.0220(9) Uani 1 1 d . . . . .
C8 C 0.9883(8) 0.5387(4) 0.4282(3) 0.0222(9) Uani 1 1 d . . . . .
C22 C 1.5105(8) 0.4663(4) 1.1440(3) 0.0246(9) Uani 1 1 d . . . . .
H22 H 1.631810 0.481190 1.191882 0.029 Uiso 1 1 calc R U . . .
C11 C 0.6789(8) 0.6930(4) 0.4298(3) 0.0232(9) Uani 1 1 d . . . . .
C6 C 0.7052(8) 0.5763(4) 0.6423(3) 0.0229(9) Uani 1 1 d . . . . .
H6 H 0.707313 0.549594 0.689784 0.027 Uiso 1 1 calc R U . . .
C19 C 0.3780(8) 0.8014(4) 0.9964(3) 0.0249(9) Uani 1 1 d . . . . .
H19 H 0.275160 0.852429 0.995591 0.030 Uiso 1 1 calc R U . . .
C33 C 0.8823(8) 0.7625(4) 1.1423(3) 0.0248(9) Uani 1 1 d . . . . .
H33 H 0.893242 0.824517 1.191380 0.030 Uiso 1 1 calc R U . . .
C16 C 0.9691(8) 0.5788(4) 0.3570(3) 0.0231(9) Uani 1 1 d . . . . .
H16 H 1.062755 0.554056 0.308221 0.028 Uiso 1 1 calc R U . . .
C2 C 0.3896(8) 0.8073(4) 0.5031(3) 0.0254(9) Uani 1 1 d . . . . .
H2 H 0.288438 0.859397 0.504023 0.030 Uiso 1 1 calc R U . . .
C34 C 1.0339(8) 0.6920(4) 1.1427(3) 0.0244(9) Uani 1 1 d . . . . .
H34 H 1.152234 0.706589 1.191332 0.029 Uiso 1 1 calc R U . . .
C25 C 1.0210(8) 0.5956(4) 1.0717(3) 0.0232(9) Uani 1 1 d . . . . .
C27 C 0.6849(8) 0.6515(4) 0.9989(3) 0.0225(9) Uani 1 1 d . . . . .
C7 C 0.8562(8) 0.5380(3) 0.5722(3) 0.0221(9) Uani 1 1 d . . . . .
C24 C 1.1788(8) 0.5207(4) 1.0726(3) 0.0227(9) Uani 1 1 d . . . . .
C17 C 0.8206(8) 0.6512(4) 0.3579(3) 0.0241(9) Uani 1 1 d . . . . .
H17 H 0.810154 0.675037 0.309067 0.029 Uiso 1 1 calc R U . . .
C21 C 0.5080(8) 0.6315(4) 0.9256(3) 0.0225(9) Uani 1 1 d . . . . .
C5 C 0.5591(8) 0.6496(4) 0.6430(3) 0.0254(9) Uani 1 1 d . . . . .
H5 H 0.462185 0.673336 0.691107 0.030 Uiso 1 1 calc R U . . .
C20 C 0.3547(8) 0.7080(4) 0.9258(3) 0.0237(9) Uani 1 1 d . . . . .
C18 C 0.5481(8) 0.8210(4) 1.0675(3) 0.0253(9) Uani 1 1 d . . . . .
C1 C 0.5255(8) 0.7706(4) 0.4323(3) 0.0251(9) Uani 1 1 d . . . . .
C3 C 0.3979(8) 0.7694(4) 0.5731(3) 0.0252(9) Uani 1 1 d . . . . .
C13 C 0.2934(10) 0.9044(4) 0.3655(3) 0.0329(11) Uani 1 1 d . . . . .
H13A H 0.277506 0.933719 0.318005 0.049 Uiso 1 1 calc R U . . .
H13B H 0.352502 0.962878 0.419398 0.049 Uiso 1 1 calc R U . . .
H13C H 0.126578 0.864640 0.371833 0.049 Uiso 1 1 calc R U . . .
C15 C 0.0544(10) 0.9071(4) 0.6384(3) 0.0322(11) Uani 1 1 d . . . . .
H15A H -0.047946 0.869827 0.583173 0.048 Uiso 1 1 calc R U . . .
H15B H 0.173328 0.968851 0.633189 0.048 Uiso 1 1 calc R U . . .
H15C H -0.059006 0.931413 0.683919 0.048 Uiso 1 1 calc R U . . .
C32 C -0.0158(9) 0.7936(4) 0.8587(3) 0.0313(10) Uani 1 1 d . . . . .
H32A H -0.144139 0.783357 0.811382 0.047 Uiso 1 1 calc R U . . .
H32B H 0.109513 0.859108 0.866089 0.047 Uiso 1 1 calc R U . . .
H32C H -0.099836 0.799637 0.912432 0.047 Uiso 1 1 calc R U . . .
C30 C 0.3510(10) 1.0096(4) 1.1309(3) 0.0342(11) Uani 1 1 d . . . . .
H30A H 0.391761 1.024212 1.077019 0.051 Uiso 1 1 calc R U . . .
H30B H 0.358027 1.077121 1.177644 0.051 Uiso 1 1 calc R U . . .
H30C H 0.178877 0.966235 1.123226 0.051 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S12 C13 103.8(2) . . ?
C18 S29 C30 103.9(2) . . ?
C3 S14 C15 103.9(2) . . ?
C20 S31 C32 104.2(2) . . ?
C25 C26 C27 119.2(4) . . ?
C24 C26 C25 120.4(4) 2_767 . ?
C24 C26 C27 120.4(4) 2_767 . ?
C8 C9 C10 120.1(4) . . ?
C8 C9 C7 120.1(4) . . ?
C7 C9 C10 119.7(4) . . ?
C27 C28 C33 117.9(4) . . ?
C18 C28 C33 123.0(4) . . ?
C18 C28 C27 119.2(4) . . ?
C5 C4 C10 118.6(4) . . ?
C3 C4 C10 118.5(4) . . ?
C3 C4 C5 122.9(4) . . ?
C22 C23 C24 121.3(4) . . ?
C4 C10 C9 119.8(4) . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 C4 120.5(4) . . ?
C9 C8 C16 118.2(4) . . ?
C9 C8 C7 120.0(4) . 2_766 ?
C7 C8 C16 121.8(4) 2_766 . ?
C23 C22 C21 122.3(4) . 2_767 ?
C10 C11 C17 118.5(4) . . ?
C10 C11 C1 118.8(4) . . ?
C1 C11 C17 122.7(4) . . ?
C5 C6 C7 121.8(4) . . ?
C18 C19 C20 121.2(4) . . ?
C34 C33 C28 122.1(4) . . ?
C17 C16 C8 121.3(4) . . ?
C1 C2 C3 121.2(4) . . ?
C33 C34 C25 121.6(4) . . ?
C26 C25 C34 118.6(4) . . ?
C24 C25 C26 119.8(4) . . ?
C24 C25 C34 121.5(4) . . ?
C28 C27 C26 120.7(4) . . ?
C28 C27 C21 120.0(4) . . ?
C21 C27 C26 119.3(4) . . ?
C8 C7 C9 119.9(4) 2_766 . ?
C8 C7 C6 121.7(4) 2_766 . ?
C6 C7 C9 118.4(4) . . ?
C26 C24 C23 118.4(4) 2_767 . ?
C25 C24 C26 119.7(4) . 2_767 ?
C25 C24 C23 121.9(4) . . ?
C16 C17 C11 122.1(4) . . ?
C22 C21 C27 118.4(4) 2_767 . ?
C20 C21 C22 122.7(4) . 2_767 ?
C20 C21 C27 118.8(4) . . ?
C6 C5 C4 121.8(4) . . ?
C19 C20 S31 122.4(3) . . ?
C19 C20 C21 120.2(4) . . ?
C21 C20 S31 117.4(3) . . ?
C28 C18 S29 117.3(3) . . ?
C19 C18 S29 122.1(4) . . ?
C19 C18 C28 120.6(4) . . ?
C11 C1 S12 116.9(3) . . ?
C2 C1 S12 122.8(4) . . ?
C2 C1 C11 120.3(4) . . ?
C4 C3 S14 117.0(3) . . ?
C2 C3 S14 122.3(4) . . ?
C2 C3 C4 120.6(4) . . ?
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
S12 C1 1.765(5) . ?
S12 C13 1.799(5) . ?
S29 C18 1.769(5) . ?
S29 C30 1.800(5) . ?
S14 C3 1.764(5) . ?
S14 C15 1.808(5) . ?
S31 C20 1.760(4) . ?
S31 C32 1.795(5) . ?
C26 C25 1.427(6) . ?
C26 C27 1.435(6) . ?
C26 C24 1.426(6) 2_767 ?
C9 C10 1.437(6) . ?
C9 C8 1.423(6) . ?
C9 C7 1.428(6) . ?
C28 C33 1.431(6) . ?
C28 C27 1.421(6) . ?
C28 C18 1.413(6) . ?
C4 C10 1.425(6) . ?
C4 C5 1.424(6) . ?
C4 C3 1.410(6) . ?
C23 C22 1.349(6) . ?
C23 C24 1.435(6) . ?
C10 C11 1.416(6) . ?
C8 C16 1.433(6) . ?
C8 C7 1.426(6) 2_766 ?
C22 C21 1.428(6) 2_767 ?
C11 C17 1.427(6) . ?
C11 C1 1.421(6) . ?
C6 C7 1.427(6) . ?
C6 C5 1.352(6) . ?
C19 C20 1.397(6) . ?
C19 C18 1.384(6) . ?
C33 C34 1.346(6) . ?
C16 C17 1.351(6) . ?
C2 C1 1.381(6) . ?
C2 C3 1.389(6) . ?
C34 C25 1.432(6) . ?
C25 C24 1.420(6) . ?
C27 C21 1.432(6) . ?
C21 C20 1.416(6) . ?
