#------------------------------------------------------------------------------
#$Date: 2023-01-23 10:20:49 +0200 (Mon, 23 Jan 2023) $
#$Revision: 280512 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/65/8106536.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_8106536
loop_
_publ_author_name
'Wang, Jingcheng'
'Liu, Gang'
'Fan, Congbin'
'Pu, Shouzhi'
_publ_section_title
;
 Structure and photochromism of
 1,2-bis[2-methyl-5-(2-chlorophenyl)-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopent-1-ene,
 C27H16Cl2F6S2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              359
_journal_page_last               361
_journal_paper_doi               10.1515/ncrs-2016-0264
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C27 H16 Cl2 F6 S2'
_chemical_formula_weight         589.42
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                94.667(3)
_cell_angle_beta                 99.927(3)
_cell_angle_gamma                105.882(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3612(5)
_cell_length_b                   11.8991(7)
_cell_length_c                   13.3979(7)
_cell_measurement_reflns_used    5056
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.4234
_cell_measurement_theta_min      2.2345
_cell_volume                     1251.21(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21334
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  0.9713
_exptl_absorpt_correction_T_min  0.9438
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5766
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0760P)²+1.1443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                5056
_reflns_number_total             5766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0264_suppl.cif
_cod_data_source_block           t
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        1251.21(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8106536
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F3 F 0.94621(16) 0.42238(12) 0.68682(10) 0.0302(3) Uani 1 1 d . . .
F1 F 0.66362(18) 0.27524(13) 0.59259(10) 0.0353(3) Uani 1 1 d . B .
F5 F 0.97290(15) 0.55419(12) 0.85262(10) 0.0306(3) Uani 1 1 d . B .
F6 F 0.83904(16) 0.40994(13) 0.92427(9) 0.0319(3) Uani 1 1 d . B .
F4 F 0.93077(16) 0.28731(12) 0.78785(10) 0.0313(3) Uani 1 1 d . . .
F2 F 0.60254(16) 0.20721(11) 0.73129(11) 0.0327(3) Uani 1 1 d . B .
S1 S 0.19182(6) 0.44838(5) 0.52368(4) 0.02226(13) Uani 1 1 d . B .
S2 S 0.44459(6) 0.67914(4) 0.93354(4) 0.02399(13) Uani 1 1 d . A .
C7 C 0.1542(2) 0.30129(19) 0.54138(15) 0.0225(4) Uani 1 1 d . . .
C8 C 0.2915(2) 0.28732(18) 0.60626(15) 0.0220(4) Uani 1 1 d . B .
H8A H 0.2981 0.2130 0.6246 0.026 Uiso 1 1 calc R . .
C9 C 0.4233(2) 0.39467(18) 0.64349(14) 0.0200(4) Uani 1 1 d . . .
C10 C 0.3870(2) 0.49101(18) 0.60523(14) 0.0205(4) Uani 1 1 d . B .
C11 C 0.4911(3) 0.61764(19) 0.62287(16) 0.0247(4) Uani 1 1 d . . .
H11A H 0.5980 0.6270 0.6708 0.037 Uiso 1 1 calc R B .
H11B H 0.4281 0.6663 0.6515 0.037 Uiso 1 1 calc R . .
H11C H 0.5155 0.6427 0.5578 0.037 Uiso 1 1 calc R . .
C12 C 0.5828(2) 0.40005(18) 0.71145(14) 0.0198(4) Uani 1 1 d . B .
C13 C 0.6707(3) 0.30804(19) 0.69248(15) 0.0240(4) Uani 1 1 d . . .
C14 C 0.8548(3) 0.36530(19) 0.75072(15) 0.0236(4) Uani 1 1 d . B .
C15 C 0.8381(2) 0.45562(19) 0.83443(15) 0.0231(4) Uani 1 1 d . . .
C16 C 0.6716(2) 0.47820(18) 0.79449(14) 0.0202(4) Uani 1 1 d . B .
C17 C 0.6198(2) 0.57061(18) 0.84796(14) 0.0202(4) Uani 1 1 d . . .
C18 C 0.7224(3) 0.69031(18) 0.87545(15) 0.0231(4) Uani 1 1 d . A .
H18A H 0.8338 0.7181 0.8627 0.028 Uiso 1 1 calc R . .
C19 C 0.6453(3) 0.76098(19) 0.92172(16) 0.0246(4) Uani 1 1 d . . .
C20 C 0.4638(2) 0.55070(18) 0.87537(14) 0.0202(4) Uani 1 1 d . A .
C21 C 0.3219(2) 0.43918(18) 0.86162(16) 0.0238(4) Uani 1 1 d . . .
H21A H 0.3536 0.3749 0.8275 0.036 Uiso 1 1 calc R B .
H21B H 0.2197 0.4491 0.8197 0.036 Uiso 1 1 calc R . .
H21C H 0.2992 0.4203 0.9286 0.036 Uiso 1 1 calc R . .
C22 C 0.7036(8) 0.8888(2) 0.9640(4) 0.0326(16) Uani 0.553(2) 1 d PGU A 1
C23 C 0.6745(8) 0.9217(4) 1.0596(4) 0.061(2) Uani 0.553(2) 1 d PGU A 1
H23 H 0.6172 0.8635 1.0961 0.073 Uiso 0.553(2) 1 calc PR A 1
C24 C 0.7291(7) 1.0398(4) 1.1018(4) 0.078(2) Uani 0.553(2) 1 d PGU A 1
H24A H 0.7092 1.0623 1.1671 0.093 Uiso 0.553(2) 1 calc PR A 1
C25 C 0.8129(6) 1.1249(3) 1.0484(4) 0.057(2) Uani 0.553(2) 1 d PGU A 1
H25A H 0.8503 1.2056 1.0772 0.068 Uiso 0.553(2) 1 calc PR A 1
C26 C 0.8421(6) 1.0921(3) 0.9528(4) 0.058(2) Uani 0.553(2) 1 d PGU A 1
H26A H 0.8993 1.1503 0.9163 0.069 Uiso 0.553(2) 1 calc PR A 1
C27 C 0.7874(7) 0.9740(4) 0.9106(3) 0.0431(15) Uani 0.553(2) 1 d PGU A 1
Cl2 Cl 0.8232(4) 0.94038(16) 0.79068(13) 0.0974(9) Uani 0.553(2) 1 d PU A 1
C22A C 0.7162(8) 0.8913(2) 0.9453(4) 0.0243(18) Uani 0.447(2) 1 d PGU A 2
C23A C 0.7022(6) 0.9545(3) 1.0337(3) 0.0244(12) Uani 0.447(2) 1 d PGU A 2
C24A C 0.7693(6) 1.0766(3) 1.0508(3) 0.0333(14) Uani 0.447(2) 1 d PGU A 2
H24 H 0.7597 1.1198 1.1111 0.040 Uiso 0.447(2) 1 calc PR A 2
C25A C 0.8505(6) 1.1354(2) 0.9796(4) 0.0370(16) Uani 0.447(2) 1 d PGU A 2
H25 H 0.8963 1.2188 0.9913 0.044 Uiso 0.447(2) 1 calc PR A 2
C26A C 0.8645(6) 1.0721(4) 0.8912(4) 0.0460(15) Uani 0.447(2) 1 d PGU A 2
H26 H 0.9200 1.1123 0.8426 0.055 Uiso 0.447(2) 1 calc PR A 2
C27A C 0.7974(8) 0.9501(4) 0.8741(3) 0.0356(16) Uani 0.447(2) 1 d PGU A 2
H27 H 0.8070 0.9068 0.8138 0.043 Uiso 0.447(2) 1 calc PR A 2
Cl2A Cl 0.6132(2) 0.88918(12) 1.12859(10) 0.0411(5) Uani 0.447(2) 1 d PU A 2
Cl1 Cl -0.06925(10) 0.29879(7) 0.32438(6) 0.0411(2) Uani 0.816(2) 1 d PU B 1
C1 C -0.01318(17) 0.20465(12) 0.50305(12) 0.0233(6) Uani 0.816(2) 1 d PGU B 1
C2 C -0.1187(2) 0.20023(14) 0.40959(12) 0.0292(6) Uani 0.816(2) 1 d PGU B 1
C3 C -0.2715(2) 0.11102(17) 0.37950(12) 0.0424(9) Uani 0.816(2) 1 d PGU B 1
H3 H -0.3436 0.1080 0.3156 0.051 Uiso 0.816(2) 1 calc PR B 1
C4 C -0.31878(18) 0.02623(15) 0.44287(15) 0.0399(8) Uani 0.816(2) 1 d PGU B 1
H4 H -0.4232 -0.0347 0.4223 0.048 Uiso 0.816(2) 1 calc PR B 1
C5 C -0.21327(19) 0.03065(13) 0.53634(13) 0.0362(7) Uani 0.816(2) 1 d PGU B 1
H5 H -0.2456 -0.0273 0.5797 0.043 Uiso 0.816(2) 1 calc PR B 1
C6 C -0.06048(17) 0.11986(13) 0.56643(10) 0.0290(6) Uani 0.816(2) 1 d PGU B 1
H6 H 0.0116 0.1229 0.6303 0.035 Uiso 0.816(2) 1 calc PR B 1
Cl1A Cl -0.0164(2) 0.08661(18) 0.63089(12) 0.0431(11) Uani 0.184(2) 1 d PRU B 3
C1A C -0.0054(10) 0.2320(9) 0.4823(8) 0.0391(16) Uani 0.184(2) 1 d PGU B 3
C2A C -0.0774(11) 0.2628(7) 0.3911(8) 0.0391(16) Uani 0.184(2) 1 d PGU B 3
H2A H -0.0193 0.3319 0.3664 0.047 Uiso 0.184(2) 1 calc PR B 3
C3A C -0.2344(11) 0.1926(8) 0.3360(6) 0.0391(16) Uani 0.184(2) 1 d PGU B 3
H3A H -0.2836 0.2137 0.2736 0.047 Uiso 0.184(2) 1 calc PR B 3
C4A C -0.3194(10) 0.0915(8) 0.3721(8) 0.0391(16) Uani 0.184(2) 1 d PGU B 3
H4A H -0.4267 0.0435 0.3344 0.047 Uiso 0.184(2) 1 calc PR B 3
C5A C -0.2474(12) 0.0606(7) 0.4633(8) 0.0391(16) Uani 0.184(2) 1 d PGU B 3
H5A H -0.3055 -0.0085 0.4880 0.047 Uiso 0.184(2) 1 calc PR B 3
C6A C -0.0904(13) 0.1308(9) 0.5184(7) 0.0391(16) Uani 0.184(2) 1 d PGU B 3
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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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
C10 S1 C7 93.42(10) . .
C20 S2 C19 93.16(10) . .
C8 C7 C1A 139.4(5) . .
C8 C7 C1 124.31(19) . .
C1A C7 C1 16.8(5) . .
C8 C7 S1 109.60(15) . .
C1A C7 S1 110.9(5) . .
C1 C7 S1 125.64(14) . .
C7 C8 C9 113.74(19) . .
C7 C8 H8A 123.1 . .
C9 C8 H8A 123.1 . .
C10 C9 C8 112.90(17) . .
C10 C9 C12 124.03(18) . .
C8 C9 C12 123.01(18) . .
C9 C10 C11 129.93(18) . .
C9 C10 S1 110.32(15) . .
C11 C10 S1 119.73(15) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C16 C12 C9 129.80(18) . .
C16 C12 C13 110.45(17) . .
C9 C12 C13 119.74(17) . .
F1 C13 F2 106.21(17) . .
F1 C13 C12 113.95(17) . .
F2 C13 C12 111.81(16) . .
F1 C13 C14 111.60(17) . .
F2 C13 C14 109.22(16) . .
C12 C13 C14 104.09(16) . .
F4 C14 F3 107.98(15) . .
F4 C14 C13 113.40(18) . .
F3 C14 C13 108.89(16) . .
F4 C14 C15 113.37(17) . .
F3 C14 C15 109.46(18) . .
C13 C14 C15 103.60(15) . .
F5 C15 F6 106.00(15) . .
F5 C15 C16 113.43(18) . .
F6 C15 C16 112.05(16) . .
F5 C15 C14 111.03(16) . .
F6 C15 C14 109.91(18) . .
C16 C15 C14 104.51(15) . .
C12 C16 C17 128.14(18) . .
C12 C16 C15 110.97(17) . .
C17 C16 C15 120.79(17) . .
C20 C17 C18 112.84(18) . .
C20 C17 C16 123.01(18) . .
C18 C17 C16 124.15(17) . .
C19 C18 C17 113.62(18) . .
C19 C18 H18A 123.2 . .
C17 C18 H18A 123.2 . .
C18 C19 C22A 123.8(3) . .
C18 C19 C22 132.2(3) . .
C22A C19 C22 11.1(3) . .
C18 C19 S2 110.04(16) . .
C22A C19 S2 125.7(3) . .
C22 C19 S2 117.7(3) . .
C17 C20 C21 129.67(18) . .
C17 C20 S2 110.34(15) . .
C21 C20 S2 120.00(14) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C27 120.0 . .
C23 C22 C19 118.5(3) . .
C27 C22 C19 121.5(3) . .
C22 C23 C24 120.0 . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C23 C24 C25 120.0 . .
C23 C24 H24A 120.0 . .
C25 C24 H24A 120.0 . .
C26 C25 C24 120.0 . .
C26 C25 H25A 120.0 . .
C24 C25 H25A 120.0 . .
C25 C26 C27 120.0 . .
C25 C26 H26A 120.0 . .
C27 C26 H26A 120.0 . .
C26 C27 C22 120.0 . .
C26 C27 Cl2 117.4(3) . .
C22 C27 Cl2 122.6(3) . .
C23A C22A C27A 120.0 . .
C23A C22A C19 122.7(3) . .
C27A C22A C19 117.3(3) . .
C24A C23A C22A 120.0 . .
C24A C23A Cl2A 116.6(3) . .
C22A C23A Cl2A 123.3(3) . .
C23A C24A C25A 120.0 . .
C23A C24A H24 120.0 . .
C25A C24A H24 120.0 . .
C24A C25A C26A 120.0 . .
C24A C25A H25 120.0 . .
C26A C25A H25 120.0 . .
C25A C26A C27A 120.0 . .
C25A C26A H26 120.0 . .
C27A C26A H26 120.0 . .
C26A C27A C22A 120.0 . .
C26A C27A H27 120.0 . .
C22A C27A H27 120.0 . .
C2 C1 C6 120.0 . .
C2 C1 C7 122.61(12) . .
C6 C1 C7 117.39(12) . .
C1 C2 C3 120.0 . .
C1 C2 Cl1 123.54(10) . .
C3 C2 Cl1 116.44(10) . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 C1 120.0 . .
C5 C6 H6 120.0 . .
C1 C6 H6 120.0 . .
C2A C1A C6A 120.0 . .
C2A C1A C7 122.0(7) . .
C6A C1A C7 118.0(7) . .
C3A C2A C1A 120.0 . .
C3A C2A H2A 120.0 . .
C1A C2A H2A 120.0 . .
C2A C3A C4A 120.0 . .
C2A C3A H3A 120.0 . .
C4A C3A H3A 120.0 . .
C5A C4A C3A 120.0 . .
C5A C4A H4A 120.0 . .
C3A C4A H4A 120.0 . .
C4A C5A C6A 120.0 . .
C4A C5A H5A 120.0 . .
C6A C5A H5A 120.0 . .
C5A C6A C1A 120.0 . .
C5A C6A Cl1A 116.0(6) . .
C1A C6A Cl1A 124.0(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F3 C14 1.347(2) .
F1 C13 1.350(2) .
F5 C15 1.357(2) .
F6 C15 1.360(2) .
F4 C14 1.342(2) .
F2 C13 1.365(3) .
S1 C10 1.719(2) .
S1 C7 1.735(2) .
S2 C20 1.718(2) .
S2 C19 1.735(2) .
C7 C8 1.373(3) .
C7 C1A 1.419(7) .
C7 C1 1.523(2) .
C8 C9 1.425(3) .
C8 H8A 0.9500 .
C9 C10 1.379(3) .
C9 C12 1.462(3) .
C10 C11 1.496(3) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C16 1.350(3) .
C12 C13 1.505(3) .
C13 C14 1.538(3) .
C14 C15 1.540(3) .
C15 C16 1.506(3) .
C16 C17 1.466(3) .
C17 C20 1.379(3) .
C17 C18 1.427(3) .
C18 C19 1.363(3) .
C18 H18A 0.9500 .
C19 C22A 1.486(3) .
C19 C22 1.494(3) .
C20 C21 1.492(3) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.3900 .
C22 C27 1.3900 .
C23 C24 1.3900 .
C23 H23 0.9500 .
C24 C25 1.3900 .
C24 H24A 0.9500 .
C25 C26 1.3900 .
C25 H25A 0.9500 .
C26 C27 1.3900 .
C26 H26A 0.9500 .
C27 Cl2 1.719(4) .
C22A C23A 1.3900 .
C22A C27A 1.3900 .
C23A C24A 1.3900 .
C23A Cl2A 1.716(4) .
C24A C25A 1.3900 .
C24A H24 0.9500 .
C25A C26A 1.3900 .
C25A H25 0.9500 .
C26A C27A 1.3900 .
C26A H26 0.9500 .
C27A H27 0.9500 .
Cl1 C2 1.7218(15) .
C1 C2 1.3900 .
C1 C6 1.3900 .
C2 C3 1.3900 .
C3 C4 1.3900 .
C3 H3 0.9500 .
C4 C5 1.3900 .
C4 H4 0.9500 .
C5 C6 1.3900 .
C5 H5 0.9500 .
C6 H6 0.9500 .
Cl1A C6A 1.707(8) .
C1A C2A 1.3900 .
C1A C6A 1.3900 .
C2A C3A 1.3900 .
C2A H2A 0.9500 .
C3A C4A 1.3900 .
C3A H3A 0.9500 .
C4A C5A 1.3900 .
C4A H4A 0.9500 .
C5A C6A 1.3900 .
C5A H5A 0.9500 .
