#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:29:49 +0300 (Thu, 05 May 2022) $
#$Revision: 274971 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/44/7244423.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_7244423
loop_
_publ_author_name
'Arakawa, Yuki'
'Ishida, Yuko'
'Shiba, Takuma'
'Igawa, Kazunobu'
'Sasaki, Shunsuke'
'Tsuji, Hideto'
_publ_section_title
;
 Effects of alkylthio groups on phase transitions of organic molecules and
 liquid crystals: a comparative study with alkyl and alkoxy groups
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1877
_journal_page_last               1890
_journal_paper_doi               10.1039/D1CE01470F
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C14 H11 N S'
_chemical_formula_sum            'C14 H11 N S'
_chemical_formula_weight         225.30
_chemical_name_common            1SCB
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-21 deposited with the CCDC.	2022-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.663(4)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   9.3222(3)
_cell_length_b                   13.9997(5)
_cell_length_c                   13.3672(5)
_cell_measurement_reflns_used    11540
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.9540
_cell_measurement_theta_min      2.7980
_cell_volume                     1719.78(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00   9.00   0.50    3.53    --    5.00  45.00  60.00   50
  2  ω    -53.00 -27.00   0.50    3.53    --    5.00  45.00 150.00   52
  3  ω     59.00  90.00   0.50    3.53    --    5.00  45.00  60.00   62
  4  ω    -20.00   6.00   0.50    3.53    --  -10.20  45.00  90.00   52
  5  ω    -92.00 -57.00   0.50    3.53    --  -10.20  45.00  90.00   70
  6  ω     32.00  74.00   0.50    3.53    --  -10.20  45.00  90.00   84
  7  ω    -97.00  78.00   0.50    3.53    --  -10.20  45.00 150.00  350
  8  ω    -86.00  75.00   0.50    3.53    --  -10.20  45.00   0.00  322
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC HyPix-6000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0373652000
_diffrn_orient_matrix_UB_12      -0.0373176000
_diffrn_orient_matrix_UB_13      0.0207697000
_diffrn_orient_matrix_UB_21      0.0466463000
_diffrn_orient_matrix_UB_22      -0.0340360000
_diffrn_orient_matrix_UB_23      -0.0172461000
_diffrn_orient_matrix_UB_31      0.0487710000
_diffrn_orient_matrix_UB_32      0.0039890000
_diffrn_orient_matrix_UB_33      0.0465864000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28710
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.048
_diffrn_reflns_theta_min         2.122
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              FR-E+
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84905
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Flack x determined using 2954 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.18(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         8798
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1276
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_full    0.937
_reflns_Friedel_fraction_max     0.701
_reflns_number_gt                7504
_reflns_number_total             8798
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01470f2.cif
_cod_data_source_block           1scb-2
_cod_depositor_comments
'Adding full bibliography for 7244421--7244423.cif.'
_cod_database_code               7244423
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C14H11NS
_chemical_oxdiff_usercomment     '120 K'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.975
_shelx_estimated_absorpt_t_min   0.963
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C30(H30),
 C31(H31), C33(H33), C34(H34), C36(H36), C37(H37), C39(H39), C40(H40), C16(H16),
  C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C42(H42A,H42B,H42C), C28(H28A,H28B,H28C)
;
_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 1.151
_oxdiff_exptl_absorpt_empirical_full_min 0.888
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
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 0.38225(7) 0.43074(5) 0.27636(6) 0.02528(18) Uani 1 1 d . . . . .
N1 N 1.1720(4) 0.4376(3) 1.0289(3) 0.0452(8) Uani 1 1 d . . . . .
C1 C 0.5056(3) 0.42456(19) 0.3910(2) 0.0206(6) Uani 1 1 d . . . . .
C2 C 0.5018(3) 0.4994(2) 0.4595(2) 0.0255(6) Uani 1 1 d . . . . .
H2 H 0.431516 0.548612 0.443675 0.031 Uiso 1 1 calc R . . . .
C3 C 0.5980(3) 0.5032(2) 0.5496(2) 0.0248(6) Uani 1 1 d . . . . .
H3 H 0.592746 0.554879 0.594922 0.030 Uiso 1 1 calc R . . . .
C4 C 0.7031(4) 0.43257(19) 0.5757(2) 0.0220(6) Uani 1 1 d . . . . .
C5 C 0.7074(3) 0.3576(2) 0.5072(2) 0.0270(6) Uani 1 1 d . . . . .
H5 H 0.778455 0.308873 0.522918 0.032 Uiso 1 1 calc R . . . .
C6 C 0.6093(3) 0.3530(2) 0.4161(2) 0.0278(6) Uani 1 1 d . . . . .
H6 H 0.613339 0.300967 0.371112 0.033 Uiso 1 1 calc R . . . .
C7 C 0.8067(3) 0.43590(19) 0.6717(3) 0.0216(6) Uani 1 1 d . . . . .
C8 C 0.7630(3) 0.4681(2) 0.7605(2) 0.0289(6) Uani 1 1 d . . . . .
H8 H 0.666235 0.490559 0.757726 0.035 Uiso 1 1 calc R . . . .
C9 C 0.8557(3) 0.4684(2) 0.8519(2) 0.0314(7) Uani 1 1 d . . . . .
H9 H 0.822652 0.489729 0.911599 0.038 Uiso 1 1 calc R . . . .
C10 C 0.9979(4) 0.4374(2) 0.8564(3) 0.0263(7) Uani 1 1 d . . . . .
C11 C 1.0464(3) 0.4072(2) 0.7690(3) 0.0268(6) Uani 1 1 d . . . . .
H11 H 1.144215 0.386911 0.771908 0.032 Uiso 1 1 calc R . . . .
C12 C 0.9518(3) 0.4068(2) 0.6782(2) 0.0257(6) Uani 1 1 d . . . . .
H12 H 0.985665 0.386396 0.618498 0.031 Uiso 1 1 calc R . . . .
C13 C 1.0950(4) 0.4375(2) 0.9520(3) 0.0316(8) Uani 1 1 d . . . . .
C14 C 0.4049(4) 0.3179(2) 0.2167(3) 0.0337(7) Uani 1 1 d . . . . .
H14A H 0.338305 0.314303 0.151785 0.051 Uiso 1 1 calc GR . . . .
H14B H 0.383192 0.265892 0.261011 0.051 Uiso 1 1 calc GR . . . .
H14C H 0.505416 0.311845 0.204919 0.051 Uiso 1 1 calc GR . . . .
S3 S -0.17187(8) 0.23007(6) 0.21296(7) 0.0341(2) Uani 1 1 d . . . . .
N3 N 0.5658(4) 0.2481(2) 0.9919(3) 0.0466(8) Uani 1 1 d . . . . .
C29 C -0.0522(3) 0.2385(2) 0.3290(2) 0.0266(6) Uani 1 1 d . . . . .
C30 C -0.0724(4) 0.1752(2) 0.4043(2) 0.0337(7) Uani 1 1 d . . . . .
H30 H -0.148639 0.129523 0.391583 0.040 Uiso 1 1 calc R . . . .
C31 C 0.0170(3) 0.1772(2) 0.4986(2) 0.0304(6) Uani 1 1 d . . . . .
H31 H 0.000402 0.133069 0.549387 0.036 Uiso 1 1 calc R . . . .
C32 C 0.1302(3) 0.2425(2) 0.5201(3) 0.0243(6) Uani 1 1 d . . . . .
C33 C 0.1511(3) 0.3052(2) 0.4434(2) 0.0304(6) Uani 1 1 d . . . . .
H33 H 0.228660 0.349948 0.455829 0.036 Uiso 1 1 calc R . . . .
C34 C 0.0621(3) 0.3044(2) 0.3491(3) 0.0312(7) Uani 1 1 d . . . . .
H34 H 0.078739 0.348548 0.298260 0.037 Uiso 1 1 calc R . . . .
C35 C 0.2268(3) 0.2440(2) 0.6217(2) 0.0239(6) Uani 1 1 d . . . . .
C36 C 0.2073(3) 0.1783(2) 0.6962(3) 0.0342(7) Uani 1 1 d . . . . .
H36 H 0.133032 0.131447 0.681457 0.041 Uiso 1 1 calc R . . . .
C37 C 0.2937(4) 0.1793(2) 0.7916(3) 0.0356(7) Uani 1 1 d . . . . .
H37 H 0.279506 0.133866 0.841780 0.043 Uiso 1 1 calc R . . . .
C38 C 0.4046(3) 0.2506(2) 0.8122(2) 0.0275(7) Uani 1 1 d . . . . .
C39 C 0.4244(3) 0.3132(2) 0.7404(3) 0.0308(6) Uani 1 1 d . . . . .
H39 H 0.500233 0.359112 0.754012 0.037 Uiso 1 1 calc R . . . .
C40 C 0.3361(3) 0.3120(2) 0.6467(3) 0.0299(6) Uani 1 1 d . . . . .
H40 H 0.350160 0.358745 0.597817 0.036 Uiso 1 1 calc R . . . .
C41 C 0.4934(4) 0.2483(2) 0.9124(3) 0.0335(7) Uani 1 1 d . . . . .
C42 C -0.0915(4) 0.3052(3) 0.1291(3) 0.0399(8) Uani 1 1 d . . . . .
H42A H -0.152122 0.304533 0.061687 0.060 Uiso 1 1 calc GR . . . .
H42B H 0.005972 0.281496 0.124211 0.060 Uiso 1 1 calc GR . . . .
H42C H -0.084477 0.370613 0.155517 0.060 Uiso 1 1 calc GR . . . .
S2 S 0.84928(7) 0.06481(6) 0.73178(6) 0.02785(19) Uani 1 1 d . . . . .
N2 N 0.0827(4) 0.0837(3) -0.0291(3) 0.0449(8) Uani 1 1 d . . . . .
C15 C 0.7213(4) 0.0695(2) 0.6187(3) 0.0257(7) Uani 1 1 d . . . . .
C16 C 0.7368(3) 0.0014(2) 0.5445(2) 0.0258(6) Uani 1 1 d . . . . .
H16 H 0.812904 -0.044388 0.556871 0.031 Uiso 1 1 calc R . . . .
C17 C 0.6411(3) 0.0009(2) 0.4530(2) 0.0255(6) Uani 1 1 d . . . . .
H17 H 0.652806 -0.045046 0.402690 0.031 Uiso 1 1 calc R . . . .
C18 C 0.5274(3) 0.06744(19) 0.4339(3) 0.0212(6) Uani 1 1 d . . . . .
C19 C 0.5132(3) 0.1329(2) 0.5088(2) 0.0251(6) Uani 1 1 d . . . . .
H19 H 0.435681 0.177721 0.497400 0.030 Uiso 1 1 calc R . . . .
C20 C 0.6082(3) 0.1352(2) 0.5997(2) 0.0255(6) Uani 1 1 d . . . . .
H20 H 0.596397 0.181685 0.649442 0.031 Uiso 1 1 calc R . . . .
C21 C 0.4299(4) 0.06979(19) 0.3350(3) 0.0228(6) Uani 1 1 d . . . . .
C22 C 0.4879(3) 0.0612(2) 0.2445(2) 0.0256(6) Uani 1 1 d . . . . .
H22 H 0.589586 0.052202 0.248079 0.031 Uiso 1 1 calc R . . . .
C23 C 0.4002(3) 0.0657(2) 0.1518(2) 0.0282(6) Uani 1 1 d . . . . .
H23 H 0.441351 0.060688 0.091596 0.034 Uiso 1 1 calc R . . . .
C24 C 0.2494(3) 0.0775(2) 0.1454(3) 0.0241(6) Uani 1 1 d . . . . .
C25 C 0.1900(3) 0.0859(2) 0.2346(3) 0.0252(6) Uani 1 1 d . . . . .
H25 H 0.088003 0.093799 0.231049 0.030 Uiso 1 1 calc R . . . .
C26 C 0.2799(3) 0.08268(19) 0.3272(2) 0.0235(6) Uani 1 1 d . . . . .
H26 H 0.239033 0.089370 0.387344 0.028 Uiso 1 1 calc R . . . .
C27 C 0.1567(4) 0.0815(2) 0.0485(3) 0.0314(7) Uani 1 1 d . . . . .
C28 C 0.8262(4) 0.1778(2) 0.7892(3) 0.0370(7) Uani 1 1 d . . . . .
H28A H 0.841139 0.229111 0.742250 0.055 Uiso 1 1 calc GR . . . .
H28B H 0.897154 0.184010 0.851855 0.055 Uiso 1 1 calc GR . . . .
H28C H 0.727483 0.182091 0.805119 0.055 Uiso 1 1 calc GR . . . .
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'
N N 0.0061 0.0033 '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'
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 S1 C14 103.59(14) . . ?
C2 C1 S1 116.8(2) . . ?
C6 C1 S1 124.9(2) . . ?
C6 C1 C2 118.3(3) . . ?
C3 C2 C1 121.2(3) . . ?
C2 C3 C4 121.2(3) . . ?
C3 C4 C5 117.7(3) . . ?
C3 C4 C7 121.7(3) . . ?
C5 C4 C7 120.6(3) . . ?
C6 C5 C4 121.3(3) . . ?
C1 C6 C5 120.2(3) . . ?
C8 C7 C4 120.7(3) . . ?
C8 C7 C12 117.3(3) . . ?
C12 C7 C4 122.0(3) . . ?
C9 C8 C7 121.9(3) . . ?
C8 C9 C10 119.5(3) . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 C13 119.6(3) . . ?
C11 C10 C13 120.2(3) . . ?
C12 C11 C10 119.6(3) . . ?
C11 C12 C7 121.5(3) . . ?
N1 C13 C10 179.5(4) . . ?
C29 S3 C42 104.08(15) . . ?
C30 C29 S3 117.2(2) . . ?
C30 C29 C34 118.4(3) . . ?
C34 C29 S3 124.3(3) . . ?
C29 C30 C31 121.0(3) . . ?
C32 C31 C30 121.3(3) . . ?
C31 C32 C35 121.1(3) . . ?
C33 C32 C31 117.3(3) . . ?
C33 C32 C35 121.5(3) . . ?
C34 C33 C32 122.0(3) . . ?
C33 C34 C29 119.9(3) . . ?
C36 C35 C32 120.6(3) . . ?
C36 C35 C40 117.3(3) . . ?
C40 C35 C32 122.1(3) . . ?
C37 C36 C35 121.7(3) . . ?
C36 C37 C38 118.2(3) . . ?
C37 C38 C41 116.4(3) . . ?
C39 C38 C37 120.1(3) . . ?
C39 C38 C41 123.5(3) . . ?
C38 C39 C40 120.7(3) . . ?
C39 C40 C35 121.9(3) . . ?
N3 C41 C38 178.6(4) . . ?
C15 S2 C28 102.86(15) . . ?
C16 C15 S2 116.5(2) . . ?
C20 C15 S2 124.4(3) . . ?
C20 C15 C16 119.1(3) . . ?
C17 C16 C15 120.0(3) . . ?
C16 C17 C18 120.7(3) . . ?
C17 C18 C21 120.8(3) . . ?
C19 C18 C17 118.1(3) . . ?
C19 C18 C21 121.1(3) . . ?
C20 C19 C18 121.9(3) . . ?
C19 C20 C15 120.1(3) . . ?
C22 C21 C18 120.0(3) . . ?
C26 C21 C18 121.9(3) . . ?
C26 C21 C22 118.0(3) . . ?
C23 C22 C21 121.2(3) . . ?
C22 C23 C24 120.0(3) . . ?
C23 C24 C27 120.4(3) . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 C27 120.1(3) . . ?
C26 C25 C24 119.7(3) . . ?
C25 C26 C21 121.6(3) . . ?
N2 C27 C24 179.2(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
S1 C1 1.756(3) . ?
S1 C14 1.798(3) . ?
N1 C13 1.150(5) . ?
C1 C2 1.396(4) . ?
C1 C6 1.393(4) . ?
C2 C3 1.377(4) . ?
C3 C4 1.394(4) . ?
C4 C5 1.397(4) . ?
C4 C7 1.472(5) . ?
C5 C6 1.396(4) . ?
C7 C8 1.393(4) . ?
C7 C12 1.402(4) . ?
C8 C9 1.373(4) . ?
C9 C10 1.386(4) . ?
C10 C11 1.388(5) . ?
C10 C13 1.437(5) . ?
C11 C12 1.375(5) . ?
S3 C29 1.756(3) . ?
S3 C42 1.790(3) . ?
N3 C41 1.159(5) . ?
C29 C30 1.377(4) . ?
C29 C34 1.402(4) . ?
C30 C31 1.390(4) . ?
C31 C32 1.389(4) . ?
C32 C33 1.388(4) . ?
C32 C35 1.499(5) . ?
C33 C34 1.388(5) . ?
C35 C36 1.390(4) . ?
C35 C40 1.393(4) . ?
C36 C37 1.390(5) . ?
C37 C38 1.430(4) . ?
C38 C39 1.336(5) . ?
C38 C41 1.452(5) . ?
C39 C40 1.379(4) . ?
S2 C15 1.763(4) . ?
S2 C28 1.787(4) . ?
N2 C27 1.145(5) . ?
C15 C16 1.400(5) . ?
C15 C20 1.390(4) . ?
C16 C17 1.388(4) . ?
C17 C18 1.402(4) . ?
C18 C19 1.380(4) . ?
C18 C21 1.474(5) . ?
C19 C20 1.379(4) . ?
C21 C22 1.410(4) . ?
C21 C26 1.397(4) . ?
C22 C23 1.367(4) . ?
C23 C24 1.404(4) . ?
C24 C25 1.401(4) . ?
C24 C27 1.433(5) . ?
C25 C26 1.375(5) . ?
