# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_2-octyl-BTNT
_database_code_depnum_ccdc_archive 'CCDC 2023249'
loop_
_audit_author_name
_audit_author_address
'Satoru Inoue'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-08-14 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C26 H26 S2'
_chemical_formula_moiety         'C26 H26 S2'
_chemical_formula_weight         402.61
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   6.01908(11)
_cell_length_b                   7.87883(16)
_cell_length_c                   45.2168(12)
_cell_angle_alpha                91.9646(19)
_cell_angle_beta                 92.9466(18)
_cell_angle_gamma                90.3409(16)
_cell_volume                     2140.17(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2722
_cell_measurement_theta_min      5.73
_cell_measurement_theta_max      68.32
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       nONE
_exptl_crystal_colour            nONE
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856.00
_exptl_absorpt_coefficient_mu    2.297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  
'Rigaku VariMax Dual four-circle diffractometer'
_diffrn_reflns_number            12626
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_theta_max         69.070
_diffrn_reflns_theta_min         2.938
_diffrn_reflns_theta_full        69.070
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measured_fraction_theta_full 0.910
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       54
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7256
_reflns_number_gt                5400
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.1766
_refine_ls_wR_factor_gt          0.1652
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7256
_refine_ls_number_parameters     505
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0640P)²+1.0325P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
S1 S 0.79021(14) 0.44499(11) 0.29908(2) 0.0561(2) Uani 1 1 d . . .
S2 S 0.24056(14) 0.67010(10) 0.33769(2) 0.0570(2) Uani 1 1 d . . .
S3 S 0.29477(14) 0.16628(11) 0.30184(2) 0.0553(2) Uani 1 1 d . . .
S4 S -0.25782(14) -0.05511(11) 0.33880(2) 0.0570(2) Uani 1 1 d . . .
C1 C 0.6326(7) 0.4718(5) 0.24024(9) 0.0680(10) Uani 1 1 d . . .
H21 H 0.7595 0.4174 0.2340 0.082 Uiso 1 1 calc R . .
C2 C 0.4708(7) 0.5247(6) 0.21957(10) 0.0757(11) Uani 1 1 d . . .
C3 C 0.2834(7) 0.6083(5) 0.22993(10) 0.0744(11) Uani 1 1 d . . .
H36 H 0.1758 0.6456 0.2162 0.089 Uiso 1 1 calc R . .
C4 C 0.2529(6) 0.6371(5) 0.25947(9) 0.0643(9) Uani 1 1 d . . .
H26 H 0.1266 0.6933 0.2655 0.077 Uiso 1 1 calc R . .
C5 C 0.4115(6) 0.5820(4) 0.28056(9) 0.0554(8) Uani 1 1 d . . .
C6 C 0.4218(5) 0.5907(4) 0.31177(8) 0.0516(8) Uani 1 1 d . . .
C7 C 0.4281(5) 0.6171(4) 0.36701(8) 0.0490(8) Uani 1 1 d . . .
C8 C 0.3984(6) 0.6458(4) 0.39648(8) 0.0551(8) Uani 1 1 d . . .
H9 H 0.2691 0.6973 0.4026 0.066 Uiso 1 1 calc R . .
C9 C 0.5629(6) 0.5976(4) 0.41762(8) 0.0548(8) Uani 1 1 d . . .
C10 C 0.5389(7) 0.6237(5) 0.44814(9) 0.0653(10) Uani 1 1 d . . .
H30 H 0.4112 0.6760 0.4546 0.078 Uiso 1 1 calc R . .
C11 C 0.6975(7) 0.5745(5) 0.46841(10) 0.0761(11) Uani 1 1 d . . .
H34 H 0.6792 0.5951 0.4885 0.091 Uiso 1 1 calc R . .
C12 C 0.8913(7) 0.4916(5) 0.45889(10) 0.0725(11) Uani 1 1 d . . .
H35 H 0.9987 0.4557 0.4728 0.087 Uiso 1 1 calc R . .
C13 C 0.9200(6) 0.4647(4) 0.42967(9) 0.0611(9) Uani 1 1 d . . .
H25 H 1.0494 0.4123 0.4238 0.073 Uiso 1 1 calc R . .
C14 C 0.7588(5) 0.5140(4) 0.40767(8) 0.0515(8) Uani 1 1 d . . .
C15 C 0.7849(5) 0.4852(4) 0.37729(8) 0.0512(8) Uani 1 1 d . . .
H5 H 0.9124 0.4320 0.3710 0.061 Uiso 1 1 calc R . .
C16 C 0.6233(5) 0.5349(4) 0.35661(8) 0.0482(7) Uani 1 1 d . . .
C17 C 0.6111(5) 0.5245(4) 0.32505(8) 0.0482(7) Uani 1 1 d . . .
C18 C 0.6036(6) 0.5009(4) 0.27013(8) 0.0560(8) Uani 1 1 d . . .
C19 C 0.1359(6) 0.1294(5) 0.24275(9) 0.0655(10) Uani 1 1 d . . .
H4 H 0.2631 0.1836 0.2368 0.079 Uiso 1 1 calc R . .
C20 C -0.0260(7) 0.0728(6) 0.22190(10) 0.0735(11) Uani 1 1 d . . .
C21 C -0.2156(7) -0.0104(5) 0.23160(10) 0.0722(11) Uani 1 1 d . . .
H28 H -0.3233 -0.0507 0.2176 0.087 Uiso 1 1 calc R . .
C22 C -0.2460(6) -0.0338(5) 0.26082(9) 0.0630(9) Uani 1 1 d . . .
H19 H -0.3730 -0.0894 0.2665 0.076 Uiso 1 1 calc R . .
C23 C -0.0858(5) 0.0260(4) 0.28232(8) 0.0519(8) Uani 1 1 d . . .
C24 C -0.0765(5) 0.0224(4) 0.31385(8) 0.0504(8) Uani 1 1 d . . .
C25 C -0.0688(5) 0.0000(4) 0.36847(8) 0.0507(8) Uani 1 1 d . . .
C26 C -0.0965(5) -0.0291(4) 0.39751(8) 0.0540(8) Uani 1 1 d . . .
H1 H -0.2261 -0.0813 0.4031 0.065 Uiso 1 1 calc R . .
C27 C 0.0707(6) 0.0197(4) 0.41923(8) 0.0540(8) Uani 1 1 d . . .
C28 C 0.0503(7) -0.0094(5) 0.44938(9) 0.0666(10) Uani 1 1 d . . .
H27 H -0.0762 -0.0641 0.4554 0.080 Uiso 1 1 calc R . .
C29 C 0.2123(7) 0.0410(6) 0.47011(10) 0.0751(11) Uani 1 1 d . . .
H38 H 0.1954 0.0206 0.4900 0.090 Uiso 1 1 calc R . .
C30 C 0.4055(7) 0.1240(5) 0.46133(9) 0.0693(10) Uani 1 1 d . . .
H37 H 0.5152 0.1589 0.4755 0.083 Uiso 1 1 calc R . .
C31 C 0.4318(6) 0.1531(4) 0.43238(9) 0.0599(9) Uani 1 1 d . . .
H22 H 0.5608 0.2070 0.4270 0.072 Uiso 1 1 calc R . .
C32 C 0.2677(5) 0.1035(4) 0.41001(8) 0.0510(8) Uani 1 1 d . . .
C33 C 0.2908(5) 0.1333(4) 0.37998(8) 0.0501(8) Uani 1 1 d . . .
H6 H 0.4178 0.1882 0.3742 0.060 Uiso 1 1 calc R . .
C34 C 0.1279(5) 0.0826(4) 0.35880(8) 0.0473(7) Uani 1 1 d . . .
C35 C 0.1144(5) 0.0912(4) 0.32740(8) 0.0489(7) Uani 1 1 d . . .
C36 C 0.1078(6) 0.1052(4) 0.27238(8) 0.0553(8) Uani 1 1 d . . .
C37 C 0.4924(9) 0.4846(8) 0.18706(11) 0.0983(16) Uani 1 1 d . . .
H32A H 0.5029 0.3623 0.1843 0.118 Uiso 1 1 calc R . .
H32B H 0.3567 0.5196 0.1765 0.118 Uiso 1 1 calc R . .
C38 C 0.6849(9) 0.5641(7) 0.17303(10) 0.0935(14) Uani 1 1 d . . .
H44A H 0.8211 0.5355 0.1841 0.112 Uiso 1 1 calc R . .
H44B H 0.6695 0.6866 0.1742 0.112 Uiso 1 1 calc R . .
C39 C 0.7036(10) 0.5079(8) 0.14118(11) 0.1066(17) Uani 1 1 d . . .
H40A H 0.7059 0.3847 0.1402 0.128 Uiso 1 1 calc R . .
H40B H 0.5699 0.5429 0.1302 0.128 Uiso 1 1 calc R . .
C40 C 0.8984(10) 0.5706(9) 0.12573(12) 0.118(2) Uani 1 1 d . . .
H41A H 1.0329 0.5406 0.1370 0.142 Uiso 1 1 calc R . .
H41B H 0.8924 0.6936 0.1255 0.142 Uiso 1 1 calc R . .
C41 C 0.9144(12) 0.5034(10) 0.09456(13) 0.131(2) Uani 1 1 d . . .
H46A H 0.9190 0.3805 0.0949 0.157 Uiso 1 1 calc R . .
H46B H 0.7788 0.5332 0.0835 0.157 Uiso 1 1 calc R . .
C42 C 1.1052(13) 0.5614(12) 0.07805(15) 0.156(3) Uani 1 1 d . . .
H48A H 1.2414 0.5312 0.0889 0.187 Uiso 1 1 calc R . .
H48B H 1.1012 0.6844 0.0775 0.187 Uiso 1 1 calc R . .
C43 C 1.1141(16) 0.4920(14) 0.04728(17) 0.185(4) Uani 1 1 d . . .
H47A H 1.1173 0.3691 0.0479 0.222 Uiso 1 1 calc R . .
H47B H 0.9773 0.5222 0.0365 0.222 Uiso 1 1 calc R . .
C44 C 1.2972(18) 0.5460(18) 0.0308(2) 0.250(6) Uani 1 1 d . . .
H49A H 1.2859 0.4933 0.0113 0.300 Uiso 1 1 calc R . .
H49B H 1.4344 0.5136 0.0407 0.300 Uiso 1 1 calc R . .
H49C H 1.2940 0.6672 0.0292 0.300 Uiso 1 1 calc R . .
C45 C -0.0043(8) 0.1072(7) 0.18946(11) 0.0922(14) Uani 1 1 d . . .
H33A H -0.1422 0.0728 0.1788 0.111 Uiso 1 1 calc R . .
H33B H 0.0120 0.2288 0.1875 0.111 Uiso 1 1 calc R . .
C46 C 0.1842(9) 0.0214(7) 0.17455(11) 0.0954(15) Uani 1 1 d . . .
H39A H 0.1644 -0.1007 0.1752 0.114 Uiso 1 1 calc R . .
H39B H 0.3226 0.0510 0.1855 0.114 Uiso 1 1 calc R . .
C47 C 0.2014(9) 0.0691(8) 0.14284(11) 0.1020(16) Uani 1 1 d . . .
H42A H 0.0653 0.0332 0.1319 0.122 Uiso 1 1 calc R . .
H42B H 0.2092 0.1920 0.1423 0.122 Uiso 1 1 calc R . .
C48 C 0.3932(10) -0.0017(9) 0.12689(12) 0.1144(19) Uani 1 1 d . . .
H43A H 0.3828 -0.1247 0.1266 0.137 Uiso 1 1 calc R . .
H43B H 0.5297 0.0308 0.1381 0.137 Uiso 1 1 calc R . .
C49 C 0.4096(11) 0.0534(9) 0.09576(12) 0.125(2) Uani 1 1 d . . .
H50A H 0.2729 0.0199 0.0847 0.150 Uiso 1 1 calc R . .
H50B H 0.4167 0.1765 0.0962 0.150 Uiso 1 1 calc R . .
C50 C 0.5982(12) -0.0113(11) 0.07897(14) 0.148(3) Uani 1 1 d . . .
H45A H 0.5908 -0.1344 0.0782 0.178 Uiso 1 1 calc R . .
H45B H 0.7355 0.0216 0.0899 0.178 Uiso 1 1 calc R . .
C51 C 0.6097(14) 0.0477(13) 0.04813(15) 0.171(4) Uani 1 1 d . . .
H52A H 0.4721 0.0154 0.0372 0.205 Uiso 1 1 calc R . .
H52B H 0.6177 0.1708 0.0489 0.205 Uiso 1 1 calc R . .
C52 C 0.7957(17) -0.0166(17) 0.0314(2) 0.235(5) Uani 1 1 d . . .
H51A H 0.7875 0.0289 0.0119 0.282 Uiso 1 1 calc R . .
H51B H 0.7877 -0.1383 0.0298 0.282 Uiso 1 1 calc R . .
H51C H 0.9338 0.0176 0.0415 0.282 Uiso 1 1 calc R . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C17 1.738(3) . ?
S1 C18 1.750(4) . ?
S2 C6 1.745(3) . ?
S2 C7 1.759(3) . ?
S3 C35 1.741(3) . ?
S3 C36 1.751(4) . ?
S4 C24 1.733(3) . ?
S4 C25 1.755(4) . ?
C1 C18 1.383(5) . ?
C1 C2 1.391(6) . ?
C1 H21 0.9300 . ?
C2 C3 1.402(6) . ?
C2 C37 1.505(6) . ?
C3 C4 1.369(6) . ?
C3 H36 0.9300 . ?
C4 C5 1.396(5) . ?
C4 H26 0.9300 . ?
C5 C6 1.409(5) . ?
C5 C18 1.418(5) . ?
C6 C17 1.374(4) . ?
C7 C8 1.365(5) . ?
C7 C16 1.438(4) . ?
C8 C9 1.404(5) . ?
C8 H9 0.9300 . ?
C9 C10 1.403(5) . ?
C9 C14 1.439(4) . ?
C10 C11 1.357(6) . ?
C10 H30 0.9300 . ?
C11 C12 1.419(6) . ?
C11 H34 0.9300 . ?
C12 C13 1.351(5) . ?
C12 H35 0.9300 . ?
C13 C14 1.419(5) . ?
C13 H25 0.9300 . ?
C14 C15 1.402(5) . ?
C15 C16 1.382(5) . ?
C15 H5 0.9300 . ?
C16 C17 1.425(5) . ?
C19 C36 1.379(5) . ?
C19 C20 1.381(5) . ?
C19 H4 0.9300 . ?
C20 C21 1.410(6) . ?
C20 C45 1.513(6) . ?
C21 C22 1.362(6) . ?
C21 H28 0.9300 . ?
C22 C23 1.401(5) . ?
C22 H19 0.9300 . ?
C23 C36 1.419(5) . ?
C23 C24 1.425(5) . ?
C24 C35 1.374(4) . ?
C25 C26 1.359(5) . ?
C25 C34 1.442(4) . ?
C26 C27 1.412(5) . ?
C26 H1 0.9300 . ?
C27 C28 1.402(5) . ?
C27 C32 1.441(4) . ?
C28 C29 1.365(6) . ?
C28 H27 0.9300 . ?
C29 C30 1.412(6) . ?
C29 H38 0.9300 . ?
C30 C31 1.354(5) . ?
C30 H37 0.9300 . ?
C31 C32 1.421(5) . ?
C31 H22 0.9300 . ?
C32 C33 1.399(5) . ?
C33 C34 1.383(5) . ?
C33 H6 0.9300 . ?
C34 C35 1.422(5) . ?
C37 C38 1.494(6) . ?
C37 H32A 0.9700 . ?
C37 H32B 0.9700 . ?
C38 C39 1.502(6) . ?
C38 H44A 0.9700 . ?
C38 H44B 0.9700 . ?
C39 C40 1.486(7) . ?
C39 H40A 0.9700 . ?
C39 H40B 0.9700 . ?
C40 C41 1.496(7) . ?
C40 H41A 0.9700 . ?
C40 H41B 0.9700 . ?
C41 C42 1.480(9) . ?
C41 H46A 0.9700 . ?
C41 H46B 0.9700 . ?
C42 C43 1.481(9) . ?
C42 H48A 0.9700 . ?
C42 H48B 0.9700 . ?
C43 C44 1.434(11) . ?
C43 H47A 0.9700 . ?
C43 H47B 0.9700 . ?
C44 H49A 0.9600 . ?
C44 H49B 0.9600 . ?
C44 H49C 0.9600 . ?
C45 C46 1.502(7) . ?
C45 H33A 0.9700 . ?
C45 H33B 0.9700 . ?
C46 C47 1.504(6) . ?
C46 H39A 0.9700 . ?
C46 H39B 0.9700 . ?
C47 C48 1.493(7) . ?
C47 H42A 0.9700 . ?
C47 H42B 0.9700 . ?
C48 C49 1.495(7) . ?
C48 H43A 0.9700 . ?
C48 H43B 0.9700 . ?
C49 C50 1.481(8) . ?
C49 H50A 0.9700 . ?
C49 H50B 0.9700 . ?
C50 C51 1.490(8) . ?
C50 H45A 0.9700 . ?
C50 H45B 0.9700 . ?
C51 C52 1.467(11) . ?
C51 H52A 0.9700 . ?
C51 H52B 0.9700 . ?
C52 H51A 0.9600 . ?
C52 H51B 0.9600 . ?
C52 H51C 0.9600 . ?

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
C17 S1 C18 90.70(17) . . ?
C6 S2 C7 90.90(16) . . ?
C35 S3 C36 91.05(17) . . ?
C24 S4 C25 90.65(16) . . ?
C18 C1 C2 119.5(4) . . ?
C18 C1 H21 120.2 . . ?
C2 C1 H21 120.2 . . ?
C1 C2 C3 118.3(4) . . ?
C1 C2 C37 120.3(4) . . ?
C3 C2 C37 121.3(4) . . ?
C4 C3 C2 122.5(4) . . ?
C4 C3 H36 118.7 . . ?
C2 C3 H36 118.7 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H26 120.0 . . ?
C5 C4 H26 120.0 . . ?
C4 C5 C6 132.2(3) . . ?
C4 C5 C18 117.6(4) . . ?
C6 C5 C18 110.1(3) . . ?
C17 C6 C5 115.1(3) . . ?
C17 C6 S2 112.1(3) . . ?
C5 C6 S2 132.8(3) . . ?
C8 C7 C16 121.9(3) . . ?
C8 C7 S2 126.0(2) . . ?
C16 C7 S2 112.1(3) . . ?
C7 C8 C9 120.1(3) . . ?
C7 C8 H9 119.9 . . ?
C9 C8 H9 119.9 . . ?
C10 C9 C8 122.0(3) . . ?
C10 C9 C14 119.1(3) . . ?
C8 C9 C14 118.8(3) . . ?
C11 C10 C9 121.6(4) . . ?
C11 C10 H30 119.2 . . ?
C9 C10 H30 119.2 . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H34 120.1 . . ?
C12 C11 H34 120.1 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H35 120.0 . . ?
C11 C12 H35 120.0 . . ?
C12 C13 C14 122.0(4) . . ?
C12 C13 H25 119.0 . . ?
C14 C13 H25 119.0 . . ?
C15 C14 C13 122.7(3) . . ?
C15 C14 C9 120.0(3) . . ?
C13 C14 C9 117.3(3) . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H5 119.6 . . ?
C14 C15 H5 119.6 . . ?
C15 C16 C17 131.9(3) . . ?
C15 C16 C7 118.4(3) . . ?
C17 C16 C7 109.7(3) . . ?
C6 C17 C16 115.3(3) . . ?
C6 C17 S1 111.8(3) . . ?
C16 C17 S1 133.0(2) . . ?
C1 C18 C5 122.0(3) . . ?
C1 C18 S1 125.7(3) . . ?
C5 C18 S1 112.3(3) . . ?
C36 C19 C20 119.6(4) . . ?
C36 C19 H4 120.2 . . ?
C20 C19 H4 120.2 . . ?
C19 C20 C21 118.7(4) . . ?
C19 C20 C45 120.4(4) . . ?
C21 C20 C45 120.8(4) . . ?
C22 C21 C20 122.2(4) . . ?
C22 C21 H28 118.9 . . ?
C20 C21 H28 118.9 . . ?
C21 C22 C23 119.9(4) . . ?
C21 C22 H19 120.1 . . ?
C23 C22 H19 120.1 . . ?
C22 C23 C36 117.7(3) . . ?
C22 C23 C24 131.8(3) . . ?
C36 C23 C24 110.5(3) . . ?
C35 C24 C23 114.5(3) . . ?
C35 C24 S4 112.9(3) . . ?
C23 C24 S4 132.6(3) . . ?
C26 C25 C34 121.9(3) . . ?
C26 C25 S4 125.9(3) . . ?
C34 C25 S4 112.2(3) . . ?
C25 C26 C27 120.2(3) . . ?
C25 C26 H1 119.9 . . ?
C27 C26 H1 119.9 . . ?
C28 C27 C26 122.2(3) . . ?
C28 C27 C32 119.1(3) . . ?
C26 C27 C32 118.7(3) . . ?
C29 C28 C27 121.4(4) . . ?
C29 C28 H27 119.3 . . ?
C27 C28 H27 119.3 . . ?
C28 C29 C30 120.0(4) . . ?
C28 C29 H38 120.0 . . ?
C30 C29 H38 120.0 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H37 119.8 . . ?
C29 C30 H37 119.8 . . ?
C30 C31 C32 121.8(4) . . ?
C30 C31 H22 119.1 . . ?
C32 C31 H22 119.1 . . ?
C33 C32 C31 122.7(3) . . ?
C33 C32 C27 119.9(3) . . ?
C31 C32 C27 117.4(3) . . ?
C34 C33 C32 121.1(3) . . ?
C34 C33 H6 119.5 . . ?
C32 C33 H6 119.5 . . ?
C33 C34 C35 132.2(3) . . ?
C33 C34 C25 118.3(3) . . ?
C35 C34 C25 109.6(3) . . ?
C24 C35 C34 114.7(3) . . ?
C24 C35 S3 112.0(3) . . ?
C34 C35 S3 133.3(2) . . ?
C19 C36 C23 121.8(3) . . ?
C19 C36 S3 126.2(3) . . ?
C23 C36 S3 112.0(3) . . ?
C38 C37 C2 116.5(4) . . ?
C38 C37 H32A 108.2 . . ?
C2 C37 H32A 108.2 . . ?
C38 C37 H32B 108.2 . . ?
C2 C37 H32B 108.2 . . ?
H32A C37 H32B 107.3 . . ?
C37 C38 C39 113.1(4) . . ?
C37 C38 H44A 109.0 . . ?
C39 C38 H44A 109.0 . . ?
C37 C38 H44B 109.0 . . ?
C39 C38 H44B 109.0 . . ?
H44A C38 H44B 107.8 . . ?
C40 C39 C38 117.4(5) . . ?
C40 C39 H40A 108.0 . . ?
C38 C39 H40A 108.0 . . ?
C40 C39 H40B 108.0 . . ?
C38 C39 H40B 108.0 . . ?
H40A C39 H40B 107.2 . . ?
C39 C40 C41 115.0(5) . . ?
C39 C40 H41A 108.5 . . ?
C41 C40 H41A 108.5 . . ?
C39 C40 H41B 108.5 . . ?
C41 C40 H41B 108.5 . . ?
H41A C40 H41B 107.5 . . ?
C42 C41 C40 117.4(6) . . ?
C42 C41 H46A 107.9 . . ?
C40 C41 H46A 107.9 . . ?
C42 C41 H46B 107.9 . . ?
C40 C41 H46B 107.9 . . ?
H46A C41 H46B 107.2 . . ?
C41 C42 C43 115.6(7) . . ?
C41 C42 H48A 108.4 . . ?
C43 C42 H48A 108.4 . . ?
C41 C42 H48B 108.4 . . ?
C43 C42 H48B 108.4 . . ?
H48A C42 H48B 107.5 . . ?
C44 C43 C42 116.8(9) . . ?
C44 C43 H47A 108.1 . . ?
C42 C43 H47A 108.1 . . ?
C44 C43 H47B 108.1 . . ?
C42 C43 H47B 108.1 . . ?
H47A C43 H47B 107.3 . . ?
C43 C44 H49A 109.5 . . ?
C43 C44 H49B 109.5 . . ?
H49A C44 H49B 109.5 . . ?
C43 C44 H49C 109.5 . . ?
H49A C44 H49C 109.5 . . ?
H49B C44 H49C 109.5 . . ?
C46 C45 C20 116.5(4) . . ?
C46 C45 H33A 108.2 . . ?
C20 C45 H33A 108.2 . . ?
C46 C45 H33B 108.2 . . ?
C20 C45 H33B 108.2 . . ?
H33A C45 H33B 107.3 . . ?
C45 C46 C47 113.2(4) . . ?
C45 C46 H39A 108.9 . . ?
C47 C46 H39A 108.9 . . ?
C45 C46 H39B 108.9 . . ?
C47 C46 H39B 108.9 . . ?
H39A C46 H39B 107.8 . . ?
C48 C47 C46 116.8(5) . . ?
C48 C47 H42A 108.1 . . ?
C46 C47 H42A 108.1 . . ?
C48 C47 H42B 108.1 . . ?
C46 C47 H42B 108.1 . . ?
H42A C47 H42B 107.3 . . ?
C47 C48 C49 115.3(5) . . ?
C47 C48 H43A 108.4 . . ?
C49 C48 H43A 108.4 . . ?
C47 C48 H43B 108.4 . . ?
C49 C48 H43B 108.4 . . ?
H43A C48 H43B 107.5 . . ?
C50 C49 C48 117.7(6) . . ?
C50 C49 H50A 107.9 . . ?
C48 C49 H50A 107.9 . . ?
C50 C49 H50B 107.9 . . ?
C48 C49 H50B 107.9 . . ?
H50A C49 H50B 107.2 . . ?
C49 C50 C51 116.1(7) . . ?
C49 C50 H45A 108.3 . . ?
C51 C50 H45A 108.3 . . ?
C49 C50 H45B 108.3 . . ?
C51 C50 H45B 108.3 . . ?
H45A C50 H45B 107.4 . . ?
C52 C51 C50 116.2(8) . . ?
C52 C51 H52A 108.2 . . ?
C50 C51 H52A 108.2 . . ?
C52 C51 H52B 108.2 . . ?
C50 C51 H52B 108.2 . . ?
H52A C51 H52B 107.4 . . ?
C51 C52 H51A 109.5 . . ?
C51 C52 H51B 109.5 . . ?
H51A C52 H51B 109.5 . . ?
C51 C52 H51C 109.5 . . ?
H51A C52 H51C 109.5 . . ?
H51B C52 H51C 109.5 . . ?

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
C18 C1 C2 C3 0.8(6) . . . . ?
C18 C1 C2 C37 -176.1(4) . . . . ?
C1 C2 C3 C4 -1.1(6) . . . . ?
C37 C2 C3 C4 175.9(4) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C3 C4 C5 C6 -178.5(4) . . . . ?
C3 C4 C5 C18 1.6(5) . . . . ?
C4 C5 C6 C17 -178.6(3) . . . . ?
C18 C5 C6 C17 1.3(4) . . . . ?
C4 C5 C6 S2 1.3(6) . . . . ?
C18 C5 C6 S2 -178.8(3) . . . . ?
C7 S2 C6 C17 1.3(2) . . . . ?
C7 S2 C6 C5 -178.5(3) . . . . ?
C6 S2 C7 C8 179.1(3) . . . . ?
C6 S2 C7 C16 -1.8(2) . . . . ?
C16 C7 C8 C9 1.2(5) . . . . ?
S2 C7 C8 C9 -179.7(2) . . . . ?
C7 C8 C9 C10 -179.6(3) . . . . ?
C7 C8 C9 C14 -1.7(5) . . . . ?
C8 C9 C10 C11 179.0(4) . . . . ?
C14 C9 C10 C11 1.1(5) . . . . ?
C9 C10 C11 C12 -1.2(6) . . . . ?
C10 C11 C12 C13 1.3(7) . . . . ?
C11 C12 C13 C14 -1.3(6) . . . . ?
C12 C13 C14 C15 -179.2(3) . . . . ?
C12 C13 C14 C9 1.2(5) . . . . ?
C10 C9 C14 C15 179.4(3) . . . . ?
C8 C9 C14 C15 1.4(5) . . . . ?
C10 C9 C14 C13 -1.0(5) . . . . ?
C8 C9 C14 C13 -179.0(3) . . . . ?
C13 C14 C15 C16 179.8(3) . . . . ?
C9 C14 C15 C16 -0.6(5) . . . . ?
C14 C15 C16 C17 178.4(3) . . . . ?
C14 C15 C16 C7 0.1(4) . . . . ?
C8 C7 C16 C15 -0.4(4) . . . . ?
S2 C7 C16 C15 -179.7(2) . . . . ?
C8 C7 C16 C17 -179.1(3) . . . . ?
S2 C7 C16 C17 1.7(3) . . . . ?
C5 C6 C17 C16 179.3(3) . . . . ?
S2 C6 C17 C16 -0.6(3) . . . . ?
C5 C6 C17 S1 -0.3(4) . . . . ?
S2 C6 C17 S1 179.79(16) . . . . ?
C15 C16 C17 C6 -179.1(3) . . . . ?
C7 C16 C17 C6 -0.7(4) . . . . ?
C15 C16 C17 S1 0.4(5) . . . . ?
C7 C16 C17 S1 178.8(2) . . . . ?
C18 S1 C17 C6 -0.6(2) . . . . ?
C18 S1 C17 C16 179.9(3) . . . . ?
C2 C1 C18 C5 0.6(6) . . . . ?
C2 C1 C18 S1 -179.4(3) . . . . ?
C4 C5 C18 C1 -1.8(5) . . . . ?
C6 C5 C18 C1 178.3(3) . . . . ?
C4 C5 C18 S1 178.2(3) . . . . ?
C6 C5 C18 S1 -1.7(4) . . . . ?
C17 S1 C18 C1 -178.6(3) . . . . ?
C17 S1 C18 C5 1.3(3) . . . . ?
C36 C19 C20 C21 -0.7(6) . . . . ?
C36 C19 C20 C45 176.5(4) . . . . ?
C19 C20 C21 C22 1.3(6) . . . . ?
C45 C20 C21 C22 -175.9(4) . . . . ?
C20 C21 C22 C23 0.0(6) . . . . ?
C21 C22 C23 C36 -1.9(5) . . . . ?
C21 C22 C23 C24 178.6(3) . . . . ?
C22 C23 C24 C35 178.4(3) . . . . ?
C36 C23 C24 C35 -1.3(4) . . . . ?
C22 C23 C24 S4 -0.5(6) . . . . ?
C36 C23 C24 S4 179.9(3) . . . . ?
C25 S4 C24 C35 -1.8(2) . . . . ?
C25 S4 C24 C23 177.0(3) . . . . ?
C24 S4 C25 C26 -177.9(3) . . . . ?
C24 S4 C25 C34 2.0(2) . . . . ?
C34 C25 C26 C27 -0.8(5) . . . . ?
S4 C25 C26 C27 179.1(2) . . . . ?
C25 C26 C27 C28 -179.3(3) . . . . ?
C25 C26 C27 C32 1.2(5) . . . . ?
C26 C27 C28 C29 -179.0(3) . . . . ?
C32 C27 C28 C29 0.4(5) . . . . ?
C27 C28 C29 C30 -0.1(6) . . . . ?
C28 C29 C30 C31 -0.4(6) . . . . ?
C29 C30 C31 C32 0.6(6) . . . . ?
C30 C31 C32 C33 179.5(3) . . . . ?
C30 C31 C32 C27 -0.2(5) . . . . ?
C28 C27 C32 C33 179.9(3) . . . . ?
C26 C27 C32 C33 -0.6(4) . . . . ?
C28 C27 C32 C31 -0.3(4) . . . . ?
C26 C27 C32 C31 179.2(3) . . . . ?
C31 C32 C33 C34 179.7(3) . . . . ?
C27 C32 C33 C34 -0.5(4) . . . . ?
C32 C33 C34 C35 -177.2(3) . . . . ?
C32 C33 C34 C25 0.9(4) . . . . ?
C26 C25 C34 C33 -0.2(4) . . . . ?
S4 C25 C34 C33 179.8(2) . . . . ?
C26 C25 C34 C35 178.2(3) . . . . ?
S4 C25 C34 C35 -1.7(3) . . . . ?
C23 C24 C35 C34 -177.9(3) . . . . ?
S4 C24 C35 C34 1.2(3) . . . . ?
C23 C24 C35 S3 0.3(3) . . . . ?
S4 C24 C35 S3 179.42(16) . . . . ?
C33 C34 C35 C24 178.5(3) . . . . ?
C25 C34 C35 C24 0.3(4) . . . . ?
C33 C34 C35 S3 0.8(5) . . . . ?
C25 C34 C35 S3 -177.4(2) . . . . ?
C36 S3 C35 C24 0.5(2) . . . . ?
C36 S3 C35 C34 178.3(3) . . . . ?
C20 C19 C36 C23 -1.2(6) . . . . ?
C20 C19 C36 S3 179.4(3) . . . . ?
C22 C23 C36 C19 2.5(5) . . . . ?
C24 C23 C36 C19 -177.9(3) . . . . ?
C22 C23 C36 S3 -178.1(2) . . . . ?
C24 C23 C36 S3 1.6(3) . . . . ?
C35 S3 C36 C19 178.2(3) . . . . ?
C35 S3 C36 C23 -1.2(3) . . . . ?
C1 C2 C37 C38 -64.6(6) . . . . ?
C3 C2 C37 C38 118.6(5) . . . . ?
C2 C37 C38 C39 175.9(5) . . . . ?
C37 C38 C39 C40 -176.0(5) . . . . ?
C38 C39 C40 C41 177.0(6) . . . . ?
C39 C40 C41 C42 -180.0(6) . . . . ?
C40 C41 C42 C43 -179.9(7) . . . . ?
C41 C42 C43 C44 -180.0(9) . . . . ?
C19 C20 C45 C46 66.1(6) . . . . ?
C21 C20 C45 C46 -116.8(5) . . . . ?
C20 C45 C46 C47 -177.0(5) . . . . ?
C45 C46 C47 C48 176.2(5) . . . . ?
C46 C47 C48 C49 -177.9(5) . . . . ?
C47 C48 C49 C50 179.3(6) . . . . ?
C48 C49 C50 C51 -179.5(7) . . . . ?
C49 C50 C51 C52 -179.7(9) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        2-octyl-BTNT
####################################################################### 
# 
# 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_9-octyl-BTNT
_database_code_depnum_ccdc_archive 'CCDC 2023255'
loop_
_audit_author_name
_audit_author_address
'Satoru Inoue'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-08-14 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C26 H26 S2'
_chemical_formula_moiety         'C26 H26 S2'
_chemical_formula_weight         402.61
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   6.1144(3)
_cell_length_b                   7.9480(5)
_cell_length_c                   44.660(2)
_cell_angle_alpha                87.923(5)
_cell_angle_beta                 89.367(4)
_cell_angle_gamma                89.762(5)
_cell_volume                     2168.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1919
_cell_measurement_theta_min      7.60
_cell_measurement_theta_max      69.85
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       nONE
_exptl_crystal_colour            nONE
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856.00
_exptl_absorpt_coefficient_mu    2.266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.207
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  
'Rigaku VariMax Dual four-circle diffractometer'
_diffrn_reflns_number            12650
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_theta_max         71.200
_diffrn_reflns_theta_min         7.323
_diffrn_reflns_theta_full        71.200
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measured_fraction_theta_full 0.879
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       53
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7410
_reflns_number_gt                3723
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.0763
_refine_ls_wR_factor_ref         0.2374
_refine_ls_wR_factor_gt          0.1905
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7410
_refine_ls_number_parameters     505
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1212P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
S1 S -0.03500(19) 0.56461(14) 0.38856(3) 0.0640(3) Uani 1 1 d . . .
S2 S 0.53353(19) 0.34329(14) 0.35357(3) 0.0670(4) Uani 1 1 d . . .
S3 S 0.46205(19) -0.15983(14) 0.38751(3) 0.0648(3) Uani 1 1 d . . .
S4 S 1.02856(19) 0.06598(14) 0.35068(3) 0.0664(4) Uani 1 1 d . . .
C1 C 0.0800(9) 0.5249(7) 0.44892(12) 0.0773(14) Uani 1 1 d . . .
H28 H -0.0490 0.5770 0.4549 0.093 Uiso 1 1 calc R . .
C2 C 0.2280(11) 0.4654(8) 0.46982(14) 0.0914(17) Uani 1 1 d . . .
H37 H 0.1969 0.4775 0.4901 0.110 Uiso 1 1 calc R . .
C3 C 0.4252(10) 0.3866(7) 0.46143(14) 0.0835(15) Uani 1 1 d . . .
H38 H 0.5225 0.3484 0.4760 0.100 Uiso 1 1 calc R . .
C4 C 0.4733(8) 0.3665(6) 0.43191(13) 0.0717(13) Uani 1 1 d . . .
H35 H 0.6025 0.3131 0.4264 0.086 Uiso 1 1 calc R . .
C5 C 0.3273(8) 0.4266(5) 0.40978(11) 0.0626(12) Uani 1 1 d . . .
C6 C 0.3367(7) 0.4217(5) 0.37792(11) 0.0599(11) Uani 1 1 d . . .
C7 C 0.3673(7) 0.3972(5) 0.32313(11) 0.0597(11) Uani 1 1 d . . .
C8 C 0.4144(7) 0.3679(5) 0.29393(11) 0.0624(12) Uani 1 1 d . . .
H5 H 0.5455 0.3161 0.2888 0.075 Uiso 1 1 calc R . .
C9 C 0.2652(8) 0.4157(5) 0.27170(11) 0.0628(12) Uani 1 1 d . . .
C10 C 0.3041(9) 0.3812(6) 0.24102(12) 0.0712(13) Uani 1 1 d . . .
H26 H 0.4329 0.3271 0.2355 0.085 Uiso 1 1 calc R . .
C11 C 0.1566(10) 0.4258(6) 0.21963(13) 0.0765(14) Uani 1 1 d . . .
H32 H 0.1869 0.4005 0.1998 0.092 Uiso 1 1 calc R . .
C12 C -0.0436(9) 0.5105(6) 0.22646(12) 0.0698(13) Uani 1 1 d . . .
C13 C -0.0849(8) 0.5431(5) 0.25604(11) 0.0634(12) Uani 1 1 d . . .
H17 H -0.2152 0.5964 0.2611 0.076 Uiso 1 1 calc R . .
C14 C 0.0642(7) 0.4982(5) 0.27913(11) 0.0592(11) Uani 1 1 d . . .
C15 C 0.0203(7) 0.5291(5) 0.30971(11) 0.0596(11) Uani 1 1 d . . .
H12 H -0.1087 0.5835 0.3150 0.072 Uiso 1 1 calc R . .
C16 C 0.1651(7) 0.4800(5) 0.33165(11) 0.0585(11) Uani 1 1 d . . .
C17 C 0.1602(7) 0.4882(5) 0.36369(10) 0.0562(11) Uani 1 1 d . . .
C18 C 0.1274(8) 0.5055(6) 0.41883(11) 0.0656(12) Uani 1 1 d . . .
C19 C 0.5732(9) -0.1224(7) 0.44758(12) 0.0745(14) Uani 1 1 d . . .
H33 H 0.4437 -0.1740 0.4539 0.089 Uiso 1 1 calc R . .
C20 C 0.7202(10) -0.0637(8) 0.46809(13) 0.0884(16) Uani 1 1 d . . .
H34 H 0.6889 -0.0773 0.4885 0.106 Uiso 1 1 calc R . .
C21 C 0.9157(10) 0.0160(7) 0.45882(14) 0.0858(16) Uani 1 1 d . . .
H36 H 1.0106 0.0555 0.4731 0.103 Uiso 1 1 calc R . .
C22 C 0.9680(8) 0.0360(6) 0.42900(12) 0.0715(13) Uani 1 1 d . . .
H13 H 1.0981 0.0876 0.4229 0.086 Uiso 1 1 calc R . .
C23 C 0.8193(7) -0.0235(5) 0.40760(11) 0.0595(11) Uani 1 1 d . . .
C24 C 0.8331(7) -0.0176(5) 0.37561(11) 0.0587(11) Uani 1 1 d . . .
C25 C 0.8630(7) 0.0169(5) 0.32047(11) 0.0567(11) Uani 1 1 d . . .
C26 C 0.9087(7) 0.0517(5) 0.29082(12) 0.0639(12) Uani 1 1 d . . .
H2 H 1.0389 0.1046 0.2852 0.077 Uiso 1 1 calc R . .
C27 C 0.7596(8) 0.0075(5) 0.26911(11) 0.0608(11) Uani 1 1 d . . .
C28 C 0.7973(8) 0.0473(6) 0.23817(12) 0.0700(13) Uani 1 1 d . . .
H30 H 0.9250 0.1027 0.2322 0.084 Uiso 1 1 calc R . .
C29 C 0.6491(9) 0.0054(6) 0.21726(12) 0.0746(14) Uani 1 1 d . . .
H24 H 0.6782 0.0326 0.1972 0.090 Uiso 1 1 calc R . .
C30 C 0.4514(9) -0.0787(6) 0.22510(12) 0.0696(13) Uani 1 1 d . . .
C31 C 0.4109(8) -0.1158(6) 0.25483(11) 0.0653(12) Uani 1 1 d . . .
H20 H 0.2808 -0.1693 0.2603 0.078 Uiso 1 1 calc R . .
C32 C 0.5604(8) -0.0754(5) 0.27762(11) 0.0588(11) Uani 1 1 d . . .
C33 C 0.5167(7) -0.1116(5) 0.30835(10) 0.0579(11) Uani 1 1 d . . .
H14 H 0.3883 -0.1667 0.3141 0.070 Uiso 1 1 calc R . .
C34 C 0.6637(7) -0.0654(5) 0.32984(11) 0.0579(11) Uani 1 1 d . . .
C35 C 0.6563(7) -0.0809(5) 0.36211(11) 0.0570(11) Uani 1 1 d . . .
C36 C 0.6239(8) -0.1024(5) 0.41736(12) 0.0641(12) Uani 1 1 d . . .
C37 C -0.2011(10) 0.5645(7) 0.20255(12) 0.0781(14) Uani 1 1 d . . .
H23A H -0.3454 0.5706 0.2117 0.094 Uiso 1 1 calc R . .
H23B H -0.1623 0.6778 0.1957 0.094 Uiso 1 1 calc R . .
C38 C -0.2178(13) 0.4593(9) 0.17559(14) 0.103(2) Uani 1 1 d . . .
H39A H -0.2580 0.3457 0.1821 0.124 Uiso 1 1 calc R . .
H39B H -0.0751 0.4538 0.1659 0.124 Uiso 1 1 calc R . .
C39 C -0.3805(13) 0.5237(10) 0.15313(14) 0.109(2) Uani 1 1 d . . .
H42A H -0.5228 0.5254 0.1630 0.130 Uiso 1 1 calc R . .
H42B H -0.3431 0.6394 0.1478 0.130 Uiso 1 1 calc R . .
C40 C -0.4035(18) 0.4315(14) 0.12476(18) 0.154(4) Uani 1 1 d . . .
H43A H -0.2620 0.4289 0.1147 0.185 Uiso 1 1 calc R . .
H43B H -0.4442 0.3161 0.1298 0.185 Uiso 1 1 calc R . .
C41 C -0.567(2) 0.5041(15) 0.1033(2) 0.171(4) Uani 1 1 d . . .
H45A H -0.7089 0.4990 0.1132 0.205 Uiso 1 1 calc R . .
H45B H -0.5323 0.6223 0.0999 0.205 Uiso 1 1 calc R . .
C42 C -0.591(3) 0.432(2) 0.0740(3) 0.227(7) Uani 1 1 d . . .
H47A H -0.6317 0.3147 0.0771 0.272 Uiso 1 1 calc R . .
H47B H -0.4493 0.4344 0.0640 0.272 Uiso 1 1 calc R . .
C43 C -0.757(3) 0.516(3) 0.0532(3) 0.323(13) Uani 1 1 d . . .
H49A H -0.8986 0.5175 0.0631 0.387 Uiso 1 1 calc R . .
H49B H -0.7136 0.6324 0.0491 0.387 Uiso 1 1 calc R . .
C44 C -0.774(5) 0.437(4) 0.0266(5) 0.49(2) Uani 1 1 d . . .
H50A H -0.8803 0.4945 0.0143 0.584 Uiso 1 1 calc R . .
H50B H -0.8200 0.3227 0.0305 0.584 Uiso 1 1 calc R . .
H50C H -0.6351 0.4377 0.0165 0.584 Uiso 1 1 calc R . .
C45 C 0.2925(10) -0.1279(7) 0.20110(11) 0.0780(14) Uani 1 1 d . . .
H15A H 0.3361 -0.2377 0.1943 0.094 Uiso 1 1 calc R . .
H15B H 0.1492 -0.1407 0.2104 0.094 Uiso 1 1 calc R . .
C46 C 0.2692(13) -0.0129(9) 0.17419(14) 0.103(2) Uani 1 1 d . . .
H40A H 0.4113 0.0011 0.1646 0.124 Uiso 1 1 calc R . .
H40B H 0.2211 0.0967 0.1806 0.124 Uiso 1 1 calc R . .
C47 C 0.1097(13) -0.0753(10) 0.15161(14) 0.112(2) Uani 1 1 d . . .
H41A H 0.1530 -0.1885 0.1466 0.134 Uiso 1 1 calc R . .
H41B H -0.0333 -0.0830 0.1612 0.134 Uiso 1 1 calc R . .
C48 C 0.0869(18) 0.0249(14) 0.12353(19) 0.156(4) Uani 1 1 d . . .
H44A H 0.2299 0.0357 0.1140 0.187 Uiso 1 1 calc R . .
H44B H 0.0376 0.1370 0.1283 0.187 Uiso 1 1 calc R . .
C49 C -0.0715(19) -0.0478(15) 0.1011(2) 0.170(4) Uani 1 1 d . . .
H46A H -0.0260 -0.1621 0.0973 0.204 Uiso 1 1 calc R . .
H46B H -0.2156 -0.0536 0.1104 0.204 Uiso 1 1 calc R . .
C50 C -0.089(3) 0.043(2) 0.0729(3) 0.243(7) Uani 1 1 d . . .
H61A H 0.0514 0.0442 0.0627 0.291 Uiso 1 1 calc R . .
H61B H -0.1315 0.1589 0.0763 0.291 Uiso 1 1 calc R . .
C51 C -0.261(4) -0.040(3) 0.0533(3) 0.308(12) Uani 1 1 d . . .
H52A H -0.2225 -0.1563 0.0502 0.370 Uiso 1 1 calc R . .
H52B H -0.4040 -0.0363 0.0629 0.370 Uiso 1 1 calc R . .
C52 C -0.265(5) 0.044(6) 0.0277(6) 0.53(3) Uani 1 1 d . . .
H48A H -0.3709 -0.0045 0.0149 0.639 Uiso 1 1 calc R . .
H48B H -0.1231 0.0399 0.0183 0.639 Uiso 1 1 calc R . .
H48C H -0.3038 0.1594 0.0309 0.639 Uiso 1 1 calc R . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C18 1.736(5) . ?
S1 C17 1.744(4) . ?
S2 C6 1.742(5) . ?
S2 C7 1.746(5) . ?
S3 C35 1.737(4) . ?
S3 C36 1.744(5) . ?
S4 C24 1.742(4) . ?
S4 C25 1.752(5) . ?
C1 C2 1.377(8) . ?
C1 C18 1.385(7) . ?
C1 H28 0.9300 . ?
C2 C3 1.410(9) . ?
C2 H37 0.9300 . ?
C3 C4 1.362(7) . ?
C3 H38 0.9300 . ?
C4 C5 1.409(7) . ?
C4 H35 0.9300 . ?
C5 C6 1.425(7) . ?
C5 C18 1.433(7) . ?
C6 C17 1.354(6) . ?
C7 C8 1.361(6) . ?
C7 C16 1.452(6) . ?
C8 C9 1.397(7) . ?
C8 H5 0.9300 . ?
C9 C10 1.424(7) . ?
C9 C14 1.432(6) . ?
C10 C11 1.358(7) . ?
C10 H26 0.9300 . ?
C11 C12 1.430(7) . ?
C11 H32 0.9300 . ?
C12 C13 1.376(7) . ?
C12 C37 1.496(7) . ?
C13 C14 1.419(7) . ?
C13 H17 0.9300 . ?
C14 C15 1.419(6) . ?
C15 C16 1.373(6) . ?
C15 H12 0.9300 . ?
C16 C17 1.435(6) . ?
C19 C20 1.384(7) . ?
C19 C36 1.385(7) . ?
C19 H33 0.9300 . ?
C20 C21 1.407(8) . ?
C20 H34 0.9300 . ?
C21 C22 1.370(8) . ?
C21 H36 0.9300 . ?
C22 C23 1.421(6) . ?
C22 H13 0.9300 . ?
C23 C36 1.409(6) . ?
C23 C24 1.429(7) . ?
C24 C35 1.351(6) . ?
C25 C26 1.369(6) . ?
C25 C34 1.437(6) . ?
C26 C27 1.393(7) . ?
C26 H2 0.9300 . ?
C27 C28 1.423(7) . ?
C27 C32 1.428(6) . ?
C28 C29 1.360(7) . ?
C28 H30 0.9300 . ?
C29 C30 1.418(7) . ?
C29 H24 0.9300 . ?
C30 C31 1.370(7) . ?
C30 C45 1.517(7) . ?
C31 C32 1.422(7) . ?
C31 H20 0.9300 . ?
C32 C33 1.415(6) . ?
C33 C34 1.382(6) . ?
C33 H14 0.9300 . ?
C34 C35 1.442(7) . ?
C37 C38 1.496(8) . ?
C37 H23A 0.9700 . ?
C37 H23B 0.9700 . ?
C38 C39 1.496(9) . ?
C38 H39A 0.9700 . ?
C38 H39B 0.9700 . ?
C39 C40 1.494(10) . ?
C39 H42A 0.9700 . ?
C39 H42B 0.9700 . ?
C40 C41 1.493(12) . ?
C40 H43A 0.9700 . ?
C40 H43B 0.9700 . ?
C41 C42 1.453(14) . ?
C41 H45A 0.9700 . ?
C41 H45B 0.9700 . ?
C42 C43 1.523(19) . ?
C42 H47A 0.9700 . ?
C42 H47B 0.9700 . ?
C43 C44 1.37(3) . ?
C43 H49A 0.9700 . ?
C43 H49B 0.9700 . ?
C44 H50A 0.9600 . ?
C44 H50B 0.9600 . ?
C44 H50C 0.9600 . ?
C45 C46 1.491(8) . ?
C45 H15A 0.9700 . ?
C45 H15B 0.9700 . ?
C46 C47 1.509(9) . ?
C46 H40A 0.9700 . ?
C46 H40B 0.9700 . ?
C47 C48 1.468(10) . ?
C47 H41A 0.9700 . ?
C47 H41B 0.9700 . ?
C48 C49 1.531(12) . ?
C48 H44A 0.9700 . ?
C48 H44B 0.9700 . ?
C49 C50 1.434(13) . ?
C49 H46A 0.9700 . ?
C49 H46B 0.9700 . ?
C50 C51 1.54(2) . ?
C50 H61A 0.9700 . ?
C50 H61B 0.9700 . ?
C51 C52 1.30(3) . ?
C51 H52A 0.9700 . ?
C51 H52B 0.9700 . ?
C52 H48A 0.9600 . ?
C52 H48B 0.9600 . ?
C52 H48C 0.9600 . ?

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
C18 S1 C17 90.8(2) . . ?
C6 S2 C7 90.0(2) . . ?
C35 S3 C36 90.5(2) . . ?
C24 S4 C25 90.1(2) . . ?
C2 C1 C18 118.6(6) . . ?
C2 C1 H28 120.7 . . ?
C18 C1 H28 120.7 . . ?
C1 C2 C3 121.9(6) . . ?
C1 C2 H37 119.0 . . ?
C3 C2 H37 119.0 . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H38 120.0 . . ?
C2 C3 H38 120.0 . . ?
C3 C4 C5 119.9(5) . . ?
C3 C4 H35 120.0 . . ?
C5 C4 H35 120.0 . . ?
C4 C5 C6 131.4(5) . . ?
C4 C5 C18 119.1(5) . . ?
C6 C5 C18 109.5(4) . . ?
C17 C6 C5 114.9(4) . . ?
C17 C6 S2 113.3(4) . . ?
C5 C6 S2 131.8(4) . . ?
C8 C7 C16 121.0(4) . . ?
C8 C7 S2 125.6(4) . . ?
C16 C7 S2 113.3(4) . . ?
C7 C8 C9 119.8(4) . . ?
C7 C8 H5 120.1 . . ?
C9 C8 H5 120.1 . . ?
C8 C9 C10 121.6(5) . . ?
C8 C9 C14 120.9(4) . . ?
C10 C9 C14 117.5(5) . . ?
C11 C10 C9 121.2(5) . . ?
C11 C10 H26 119.4 . . ?
C9 C10 H26 119.4 . . ?
C10 C11 C12 122.3(5) . . ?
C10 C11 H32 118.9 . . ?
C12 C11 H32 118.9 . . ?
C13 C12 C11 117.3(5) . . ?
C13 C12 C37 120.9(5) . . ?
C11 C12 C37 121.8(5) . . ?
C12 C13 C14 122.3(5) . . ?
C12 C13 H17 118.8 . . ?
C14 C13 H17 118.8 . . ?
C15 C14 C13 122.5(4) . . ?
C15 C14 C9 118.1(5) . . ?
C13 C14 C9 119.4(4) . . ?
C16 C15 C14 121.1(4) . . ?
C16 C15 H12 119.4 . . ?
C14 C15 H12 119.4 . . ?
C15 C16 C17 133.1(4) . . ?
C15 C16 C7 119.0(4) . . ?
C17 C16 C7 107.9(4) . . ?
C6 C17 C16 115.4(4) . . ?
C6 C17 S1 112.4(3) . . ?
C16 C17 S1 132.2(4) . . ?
C1 C18 C5 120.4(5) . . ?
C1 C18 S1 127.2(4) . . ?
C5 C18 S1 112.4(4) . . ?
C20 C19 C36 118.3(5) . . ?
C20 C19 H33 120.8 . . ?
C36 C19 H33 120.8 . . ?
C19 C20 C21 121.5(5) . . ?
C19 C20 H34 119.2 . . ?
C21 C20 H34 119.2 . . ?
C22 C21 C20 120.7(5) . . ?
C22 C21 H36 119.7 . . ?
C20 C21 H36 119.7 . . ?
C21 C22 C23 118.6(5) . . ?
C21 C22 H13 120.7 . . ?
C23 C22 H13 120.7 . . ?
C36 C23 C22 119.7(5) . . ?
C36 C23 C24 110.4(4) . . ?
C22 C23 C24 129.9(4) . . ?
C35 C24 C23 114.1(4) . . ?
C35 C24 S4 113.8(4) . . ?
C23 C24 S4 132.1(3) . . ?
C26 C25 C34 121.3(4) . . ?
C26 C25 S4 126.0(3) . . ?
C34 C25 S4 112.6(4) . . ?
C25 C26 C27 119.8(4) . . ?
C25 C26 H2 120.1 . . ?
C27 C26 H2 120.1 . . ?
C26 C27 C28 121.5(4) . . ?
C26 C27 C32 120.3(4) . . ?
C28 C27 C32 118.2(4) . . ?
C29 C28 C27 120.8(4) . . ?
C29 C28 H30 119.6 . . ?
C27 C28 H30 119.6 . . ?
C28 C29 C30 122.1(5) . . ?
C28 C29 H24 119.0 . . ?
C30 C29 H24 119.0 . . ?
C31 C30 C29 117.9(5) . . ?
C31 C30 C45 121.5(5) . . ?
C29 C30 C45 120.7(5) . . ?
C30 C31 C32 122.4(4) . . ?
C30 C31 H20 118.8 . . ?
C32 C31 H20 118.8 . . ?
C33 C32 C31 122.3(4) . . ?
C33 C32 C27 119.1(4) . . ?
C31 C32 C27 118.6(4) . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 H14 119.8 . . ?
C32 C33 H14 119.8 . . ?
C33 C34 C25 119.1(4) . . ?
C33 C34 C35 131.7(4) . . ?
C25 C34 C35 109.3(4) . . ?
C24 C35 C34 114.2(4) . . ?
C24 C35 S3 112.8(4) . . ?
C34 C35 S3 133.0(3) . . ?
C19 C36 C23 121.1(4) . . ?
C19 C36 S3 126.7(4) . . ?
C23 C36 S3 112.2(4) . . ?
C38 C37 C12 118.1(5) . . ?
C38 C37 H23A 107.8 . . ?
C12 C37 H23A 107.8 . . ?
C38 C37 H23B 107.8 . . ?
C12 C37 H23B 107.8 . . ?
H23A C37 H23B 107.1 . . ?
C37 C38 C39 113.9(6) . . ?
C37 C38 H39A 108.8 . . ?
C39 C38 H39A 108.8 . . ?
C37 C38 H39B 108.8 . . ?
C39 C38 H39B 108.8 . . ?
H39A C38 H39B 107.7 . . ?
C40 C39 C38 118.2(7) . . ?
C40 C39 H42A 107.8 . . ?
C38 C39 H42A 107.8 . . ?
C40 C39 H42B 107.8 . . ?
C38 C39 H42B 107.8 . . ?
H42A C39 H42B 107.1 . . ?
C41 C40 C39 115.3(9) . . ?
C41 C40 H43A 108.5 . . ?
C39 C40 H43A 108.5 . . ?
C41 C40 H43B 108.5 . . ?
C39 C40 H43B 108.5 . . ?
H43A C40 H43B 107.5 . . ?
C42 C41 C40 119.8(11) . . ?
C42 C41 H45A 107.4 . . ?
C40 C41 H45A 107.4 . . ?
C42 C41 H45B 107.4 . . ?
C40 C41 H45B 107.4 . . ?
H45A C41 H45B 106.9 . . ?
C41 C42 C43 116.4(14) . . ?
C41 C42 H47A 108.2 . . ?
C43 C42 H47A 108.2 . . ?
C41 C42 H47B 108.2 . . ?
C43 C42 H47B 108.2 . . ?
H47A C42 H47B 107.3 . . ?
C44 C43 C42 113(2) . . ?
C44 C43 H49A 109.1 . . ?
C42 C43 H49A 109.1 . . ?
C44 C43 H49B 109.1 . . ?
C42 C43 H49B 109.1 . . ?
H49A C43 H49B 107.8 . . ?
C43 C44 H50A 109.5 . . ?
C43 C44 H50B 109.5 . . ?
H50A C44 H50B 109.5 . . ?
C43 C44 H50C 109.5 . . ?
H50A C44 H50C 109.5 . . ?
H50B C44 H50C 109.5 . . ?
C46 C45 C30 118.0(5) . . ?
C46 C45 H15A 107.8 . . ?
C30 C45 H15A 107.8 . . ?
C46 C45 H15B 107.8 . . ?
C30 C45 H15B 107.8 . . ?
H15A C45 H15B 107.2 . . ?
C45 C46 C47 113.5(6) . . ?
C45 C46 H40A 108.9 . . ?
C47 C46 H40A 108.9 . . ?
C45 C46 H40B 108.9 . . ?
C47 C46 H40B 108.9 . . ?
H40A C46 H40B 107.7 . . ?
C48 C47 C46 117.2(7) . . ?
C48 C47 H41A 108.0 . . ?
C46 C47 H41A 108.0 . . ?
C48 C47 H41B 108.0 . . ?
C46 C47 H41B 108.0 . . ?
H41A C47 H41B 107.3 . . ?
C47 C48 C49 114.7(9) . . ?
C47 C48 H44A 108.6 . . ?
C49 C48 H44A 108.6 . . ?
C47 C48 H44B 108.6 . . ?
C49 C48 H44B 108.6 . . ?
H44A C48 H44B 107.6 . . ?
C50 C49 C48 115.9(11) . . ?
C50 C49 H46A 108.3 . . ?
C48 C49 H46A 108.3 . . ?
C50 C49 H46B 108.3 . . ?
C48 C49 H46B 108.3 . . ?
H46A C49 H46B 107.4 . . ?
C49 C50 C51 110.2(14) . . ?
C49 C50 H61A 109.6 . . ?
C51 C50 H61A 109.6 . . ?
C49 C50 H61B 109.6 . . ?
C51 C50 H61B 109.6 . . ?
H61A C50 H61B 108.1 . . ?
C52 C51 C50 108(2) . . ?
C52 C51 H52A 110.2 . . ?
C50 C51 H52A 110.2 . . ?
C52 C51 H52B 110.2 . . ?
C50 C51 H52B 110.2 . . ?
H52A C51 H52B 108.5 . . ?
C51 C52 H48A 109.5 . . ?
C51 C52 H48B 109.5 . . ?
H48A C52 H48B 109.5 . . ?
C51 C52 H48C 109.5 . . ?
H48A C52 H48C 109.5 . . ?
H48B C52 H48C 109.5 . . ?

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
C18 C1 C2 C3 0.3(8) . . . . ?
C1 C2 C3 C4 -0.5(9) . . . . ?
C2 C3 C4 C5 0.9(8) . . . . ?
C3 C4 C5 C6 -179.8(5) . . . . ?
C3 C4 C5 C18 -1.2(7) . . . . ?
C4 C5 C6 C17 177.9(4) . . . . ?
C18 C5 C6 C17 -0.8(5) . . . . ?
C4 C5 C6 S2 -1.3(7) . . . . ?
C18 C5 C6 S2 -180.0(3) . . . . ?
C7 S2 C6 C17 -1.6(3) . . . . ?
C7 S2 C6 C5 177.6(4) . . . . ?
C6 S2 C7 C8 -178.2(4) . . . . ?
C6 S2 C7 C16 1.9(3) . . . . ?
C16 C7 C8 C9 -0.9(6) . . . . ?
S2 C7 C8 C9 179.2(3) . . . . ?
C7 C8 C9 C10 -177.4(4) . . . . ?
C7 C8 C9 C14 1.1(6) . . . . ?
C8 C9 C10 C11 179.0(4) . . . . ?
C14 C9 C10 C11 0.4(6) . . . . ?
C9 C10 C11 C12 0.5(7) . . . . ?
C10 C11 C12 C13 -1.2(7) . . . . ?
C10 C11 C12 C37 177.8(5) . . . . ?
C11 C12 C13 C14 1.0(7) . . . . ?
C37 C12 C13 C14 -178.0(4) . . . . ?
C12 C13 C14 C15 -178.9(4) . . . . ?
C12 C13 C14 C9 -0.1(6) . . . . ?
C8 C9 C14 C15 -0.3(6) . . . . ?
C10 C9 C14 C15 178.2(4) . . . . ?
C8 C9 C14 C13 -179.2(4) . . . . ?
C10 C9 C14 C13 -0.6(6) . . . . ?
C13 C14 C15 C16 178.2(4) . . . . ?
C9 C14 C15 C16 -0.6(6) . . . . ?
C14 C15 C16 C17 -177.1(4) . . . . ?
C14 C15 C16 C7 0.8(6) . . . . ?
C8 C7 C16 C15 -0.1(6) . . . . ?
S2 C7 C16 C15 179.9(3) . . . . ?
C8 C7 C16 C17 178.4(4) . . . . ?
S2 C7 C16 C17 -1.7(4) . . . . ?
C5 C6 C17 C16 -178.4(3) . . . . ?
S2 C6 C17 C16 1.0(5) . . . . ?
C5 C6 C17 S1 0.3(5) . . . . ?
S2 C6 C17 S1 179.6(2) . . . . ?
C15 C16 C17 C6 178.6(4) . . . . ?
C7 C16 C17 C6 0.5(5) . . . . ?
C15 C16 C17 S1 0.3(7) . . . . ?
C7 C16 C17 S1 -177.9(3) . . . . ?
C18 S1 C17 C6 0.2(3) . . . . ?
C18 S1 C17 C16 178.6(4) . . . . ?
C2 C1 C18 C5 -0.6(7) . . . . ?
C2 C1 C18 S1 178.2(4) . . . . ?
C4 C5 C18 C1 1.0(6) . . . . ?
C6 C5 C18 C1 179.9(4) . . . . ?
C4 C5 C18 S1 -177.9(3) . . . . ?
C6 C5 C18 S1 1.0(4) . . . . ?
C17 S1 C18 C1 -179.5(4) . . . . ?
C17 S1 C18 C5 -0.7(3) . . . . ?
C36 C19 C20 C21 0.6(9) . . . . ?
C19 C20 C21 C22 -0.8(10) . . . . ?
C20 C21 C22 C23 0.8(9) . . . . ?
C21 C22 C23 C36 -0.5(7) . . . . ?
C21 C22 C23 C24 179.6(5) . . . . ?
C36 C23 C24 C35 2.6(5) . . . . ?
C22 C23 C24 C35 -177.5(5) . . . . ?
C36 C23 C24 S4 178.6(4) . . . . ?
C22 C23 C24 S4 -1.5(8) . . . . ?
C25 S4 C24 C35 1.0(4) . . . . ?
C25 S4 C24 C23 -175.1(4) . . . . ?
C24 S4 C25 C26 178.1(4) . . . . ?
C24 S4 C25 C34 -1.2(3) . . . . ?
C34 C25 C26 C27 0.3(6) . . . . ?
S4 C25 C26 C27 -179.0(3) . . . . ?
C25 C26 C27 C28 177.5(4) . . . . ?
C25 C26 C27 C32 -0.7(6) . . . . ?
C26 C27 C28 C29 -179.2(5) . . . . ?
C32 C27 C28 C29 -0.9(7) . . . . ?
C27 C28 C29 C30 0.2(8) . . . . ?
C28 C29 C30 C31 0.7(8) . . . . ?
C28 C29 C30 C45 -178.3(5) . . . . ?
C29 C30 C31 C32 -1.0(7) . . . . ?
C45 C30 C31 C32 178.0(4) . . . . ?
C30 C31 C32 C33 179.0(4) . . . . ?
C30 C31 C32 C27 0.3(7) . . . . ?
C26 C27 C32 C33 0.2(6) . . . . ?
C28 C27 C32 C33 -178.1(4) . . . . ?
C26 C27 C32 C31 178.9(4) . . . . ?
C28 C27 C32 C31 0.6(6) . . . . ?
C31 C32 C33 C34 -178.0(4) . . . . ?
C27 C32 C33 C34 0.7(6) . . . . ?
C32 C33 C34 C25 -1.1(6) . . . . ?
C32 C33 C34 C35 177.4(4) . . . . ?
C26 C25 C34 C33 0.6(6) . . . . ?
S4 C25 C34 C33 180.0(3) . . . . ?
C26 C25 C34 C35 -178.2(4) . . . . ?
S4 C25 C34 C35 1.1(4) . . . . ?
C23 C24 C35 C34 176.3(3) . . . . ?
S4 C24 C35 C34 -0.5(5) . . . . ?
C23 C24 C35 S3 -2.1(5) . . . . ?
S4 C24 C35 S3 -178.9(2) . . . . ?
C33 C34 C35 C24 -179.0(4) . . . . ?
C25 C34 C35 C24 -0.4(5) . . . . ?
C33 C34 C35 S3 -1.1(8) . . . . ?
C25 C34 C35 S3 177.6(3) . . . . ?
C36 S3 C35 C24 0.8(4) . . . . ?
C36 S3 C35 C34 -177.1(4) . . . . ?
C20 C19 C36 C23 -0.4(8) . . . . ?
C20 C19 C36 S3 -177.9(4) . . . . ?
C22 C23 C36 C19 0.3(7) . . . . ?
C24 C23 C36 C19 -179.8(4) . . . . ?
C22 C23 C36 S3 178.2(4) . . . . ?
C24 C23 C36 S3 -1.9(5) . . . . ?
C35 S3 C36 C19 178.4(5) . . . . ?
C35 S3 C36 C23 0.7(4) . . . . ?
C13 C12 C37 C38 -148.8(5) . . . . ?
C11 C12 C37 C38 32.2(8) . . . . ?
C12 C37 C38 C39 179.7(5) . . . . ?
C37 C38 C39 C40 177.6(7) . . . . ?
C38 C39 C40 C41 -179.3(8) . . . . ?
C39 C40 C41 C42 175.4(10) . . . . ?
C40 C41 C42 C43 -178.3(14) . . . . ?
C41 C42 C43 C44 -177.8(17) . . . . ?
C31 C30 C45 C46 145.8(6) . . . . ?
C29 C30 C45 C46 -35.2(8) . . . . ?
C30 C45 C46 C47 179.2(6) . . . . ?
C45 C46 C47 C48 -176.2(8) . . . . ?
C46 C47 C48 C49 178.1(9) . . . . ?
C47 C48 C49 C50 -177.2(12) . . . . ?
C48 C49 C50 C51 -177.5(15) . . . . ?
C49 C50 C51 C52 -178(2) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        9-octyl-BTNT
####################################################################### 
# 
# 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_3-octyl-BTNT
_database_code_depnum_ccdc_archive 'CCDC 2023251'
loop_
_audit_author_name
_audit_author_address
'Satoru Inoue'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-08-14 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C26 H26 S2'
_chemical_formula_moiety         'C26 H26 S2'
_chemical_formula_weight         402.61
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   6.0576(3)
_cell_length_b                   8.0009(4)
_cell_length_c                   44.519(3)
_cell_angle_alpha                87.629(5)
_cell_angle_beta                 88.944(4)
_cell_angle_gamma                89.750(4)
_cell_volume                     2155.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2508
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      24.78
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       nONE
_exptl_crystal_colour            nONE
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856.00
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  
'Rigaku VariMax Dual four-circle diffractometer'
_diffrn_reflns_number            16978
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_theta_max         28.020
_diffrn_reflns_theta_min         2.290
_diffrn_reflns_theta_full        28.030
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measured_fraction_theta_full 0.874
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       58
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9101
_reflns_number_gt                3695
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.2330
_refine_ls_R_factor_gt           0.1215
_refine_ls_wR_factor_ref         0.3749
_refine_ls_wR_factor_gt          0.3241
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9101
_refine_ls_number_parameters     505
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1533P)²+3.0631P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
S1 S 0.3534(3) -0.1655(2) 0.33417(5) 0.0541(6) Uani 1 1 d . . .
S2 S -0.1451(3) 0.5598(2) 0.33563(5) 0.0546(6) Uani 1 1 d . . .
S3 S 0.4264(3) 0.3370(2) 0.30106(5) 0.0542(6) Uani 1 1 d . . .
S4 S 0.9224(3) 0.0654(2) 0.29789(5) 0.0541(6) Uani 1 1 d . . .
C1 C 0.8051(13) 0.0543(9) 0.23795(19) 0.058(2) Uani 1 1 d . . .
H3 H 0.9350 0.1093 0.2321 0.069 Uiso 1 1 calc R . .
C2 C 0.6572(14) 0.0067(11) 0.2167(2) 0.065(2) Uani 1 1 d . . .
H27 H 0.6905 0.0287 0.1965 0.078 Uiso 1 1 calc R . .
C3 C 0.4587(13) -0.0735(9) 0.2247(2) 0.056(2) Uani 1 1 d . . .
C4 C 0.4134(13) -0.1100(8) 0.25493(18) 0.052(2) Uani 1 1 d . . .
H25 H 0.2839 -0.1659 0.2605 0.063 Uiso 1 1 calc R . .
C5 C 0.5599(12) -0.0637(8) 0.27717(17) 0.0450(17) Uani 1 1 d . . .
C6 C 0.5466(11) -0.0835(8) 0.30878(18) 0.0456(18) Uani 1 1 d . . .
C7 C 0.5191(12) -0.1143(9) 0.36425(18) 0.0502(19) Uani 1 1 d . . .
C8 C 0.4685(12) -0.1483(9) 0.39392(19) 0.055(2) Uani 1 1 d . . .
H11 H 0.3394 -0.2048 0.3995 0.066 Uiso 1 1 calc R . .
C9 C 0.6157(12) -0.0962(9) 0.41603(19) 0.0518(19) Uani 1 1 d . . .
C10 C 0.5761(14) -0.1226(11) 0.4470(2) 0.070(2) Uani 1 1 d . . .
H34 H 0.4475 -0.1771 0.4535 0.084 Uiso 1 1 calc R . .
C11 C 0.7178(16) -0.0716(13) 0.4677(2) 0.083(3) Uani 1 1 d . . .
H39 H 0.6852 -0.0896 0.4881 0.100 Uiso 1 1 calc R . .
C12 C 0.9130(15) 0.0079(12) 0.4586(2) 0.077(3) Uani 1 1 d . . .
H37 H 1.0113 0.0419 0.4729 0.092 Uiso 1 1 calc R . .
C13 C 0.9607(14) 0.0361(10) 0.4291(2) 0.069(2) Uani 1 1 d . . .
H24 H 1.0912 0.0904 0.4234 0.083 Uiso 1 1 calc R . .
C14 C 0.8176(12) -0.0146(9) 0.40676(18) 0.0517(19) Uani 1 1 d . . .
C15 C 0.8629(12) 0.0143(9) 0.37633(19) 0.053(2) Uani 1 1 d . . .
H14 H 0.9940 0.0670 0.3704 0.063 Uiso 1 1 calc R . .
C16 C 0.7197(11) -0.0328(8) 0.35487(18) 0.0452(18) Uani 1 1 d . . .
C17 C 0.7281(12) -0.0221(8) 0.32333(18) 0.0483(19) Uani 1 1 d . . .
C18 C 0.7570(12) 0.0190(8) 0.26789(18) 0.0480(18) Uani 1 1 d . . .
C19 C 0.3094(13) 0.3673(10) 0.24133(19) 0.057(2) Uani 1 1 d . . .
H9 H 0.4392 0.3126 0.2360 0.069 Uiso 1 1 calc R . .
C20 C 0.1631(14) 0.4213(10) 0.2192(2) 0.061(2) Uani 1 1 d . . .
H32 H 0.1970 0.4046 0.1991 0.073 Uiso 1 1 calc R . .
C21 C -0.0355(13) 0.5007(10) 0.22708(19) 0.056(2) Uani 1 1 d . . .
C22 C -0.0832(13) 0.5261(9) 0.25674(18) 0.054(2) Uani 1 1 d . . .
H15 H -0.2143 0.5797 0.2619 0.065 Uiso 1 1 calc R . .
C23 C 0.0613(12) 0.4731(8) 0.27961(18) 0.0475(18) Uani 1 1 d . . .
C24 C 0.0507(12) 0.4818(8) 0.31096(17) 0.0465(18) Uani 1 1 d . . .
C25 C 0.0214(12) 0.5044(8) 0.36648(18) 0.0473(18) Uani 1 1 d . . .
C26 C -0.0273(13) 0.5337(10) 0.39571(19) 0.058(2) Uani 1 1 d . . .
H2 H -0.1587 0.5864 0.4010 0.069 Uiso 1 1 calc R . .
C27 C 0.1228(13) 0.4835(10) 0.41776(19) 0.058(2) Uani 1 1 d . . .
C28 C 0.0827(15) 0.5107(13) 0.4486(2) 0.076(3) Uani 1 1 d . . .
H33 H -0.0466 0.5643 0.4545 0.091 Uiso 1 1 calc R . .
C29 C 0.2277(16) 0.4606(13) 0.4693(2) 0.084(3) Uani 1 1 d . . .
H42 H 0.1966 0.4809 0.4894 0.101 Uiso 1 1 calc R . .
C30 C 0.4266(15) 0.3778(12) 0.4619(2) 0.075(3) Uani 1 1 d . . .
H35 H 0.5253 0.3449 0.4768 0.090 Uiso 1 1 calc R . .
C31 C 0.4709(14) 0.3472(10) 0.4326(2) 0.067(2) Uani 1 1 d . . .
H26 H 0.6000 0.2907 0.4275 0.080 Uiso 1 1 calc R . .
C32 C 0.3251(12) 0.3996(9) 0.40957(19) 0.054(2) Uani 1 1 d . . .
C33 C 0.3685(12) 0.3712(9) 0.37905(18) 0.0520(19) Uani 1 1 d . . .
H16 H 0.4972 0.3160 0.3734 0.062 Uiso 1 1 calc R . .
C34 C 0.2217(11) 0.4246(8) 0.35762(17) 0.0430(17) Uani 1 1 d . . .
C35 C 0.2313(11) 0.4135(8) 0.32574(18) 0.0468(18) Uani 1 1 d . . .
C36 C 0.2630(12) 0.3943(9) 0.27051(18) 0.0503(19) Uani 1 1 d . . .
C37 C 0.3001(14) -0.1273(11) 0.20148(18) 0.068(2) Uani 1 1 d . . .
H19A H 0.3434 -0.2380 0.1955 0.081 Uiso 1 1 calc R . .
H19B H 0.1547 -0.1369 0.2109 0.081 Uiso 1 1 calc R . .
C38 C 0.2812(18) -0.0178(13) 0.1739(2) 0.090(3) Uani 1 1 d . . .
H36A H 0.4254 -0.0081 0.1642 0.109 Uiso 1 1 calc R . .
H36B H 0.2362 0.0931 0.1797 0.109 Uiso 1 1 calc R . .
C39 C 0.1178(18) -0.0809(14) 0.1516(2) 0.091(3) Uani 1 1 d . . .
H41A H 0.1605 -0.1937 0.1467 0.110 Uiso 1 1 calc R . .
H41B H -0.0264 -0.0874 0.1614 0.110 Uiso 1 1 calc R . .
C40 C 0.096(2) 0.0187(18) 0.1232(3) 0.134(5) Uani 1 1 d . . .
H43A H 0.2389 0.0256 0.1131 0.161 Uiso 1 1 calc R . .
H43B H 0.0506 0.1314 0.1278 0.161 Uiso 1 1 calc R . .
C41 C -0.072(3) -0.054(2) 0.1015(3) 0.150(6) Uani 1 1 d . . .
H45A H -0.0322 -0.1689 0.0979 0.180 Uiso 1 1 calc R . .
H45B H -0.2173 -0.0547 0.1112 0.180 Uiso 1 1 calc R . .
C42 C -0.086(4) 0.035(3) 0.0736(4) 0.236(11) Uani 1 1 d . . .
H48A H 0.0578 0.0369 0.0637 0.284 Uiso 1 1 calc R . .
H48B H -0.1307 0.1495 0.0768 0.284 Uiso 1 1 calc R . .
C43 C -0.255(5) -0.048(4) 0.0533(5) 0.275(15) Uani 1 1 d . . .
H47A H -0.2083 -0.1624 0.0503 0.330 Uiso 1 1 calc R . .
H47B H -0.3969 -0.0530 0.0638 0.330 Uiso 1 1 calc R . .
C44 C -0.280(7) 0.022(7) 0.0288(8) 0.56(4) Uani 1 1 d . . .
H53A H -0.3874 -0.0370 0.0177 0.671 Uiso 1 1 calc R . .
H53B H -0.1423 0.0250 0.0178 0.671 Uiso 1 1 calc R . .
H53C H -0.3313 0.1347 0.0314 0.671 Uiso 1 1 calc R . .
C45 C -0.1931(14) 0.5622(11) 0.20281(19) 0.068(2) Uani 1 1 d . . .
H21A H -0.3391 0.5714 0.2119 0.082 Uiso 1 1 calc R . .
H21B H -0.1482 0.6740 0.1961 0.082 Uiso 1 1 calc R . .
C46 C -0.2110(18) 0.4582(13) 0.1756(2) 0.089(3) Uani 1 1 d . . .
H38A H -0.2548 0.3457 0.1821 0.107 Uiso 1 1 calc R . .
H38B H -0.0670 0.4513 0.1659 0.107 Uiso 1 1 calc R . .
C47 C -0.3760(17) 0.5280(14) 0.1530(2) 0.088(3) Uani 1 1 d . . .
H40A H -0.5204 0.5289 0.1628 0.106 Uiso 1 1 calc R . .
H40B H -0.3369 0.6433 0.1480 0.106 Uiso 1 1 calc R . .
C48 C -0.396(2) 0.4396(18) 0.1245(3) 0.128(5) Uani 1 1 d . . .
H44A H -0.4326 0.3236 0.1293 0.154 Uiso 1 1 calc R . .
H44B H -0.2528 0.4410 0.1143 0.154 Uiso 1 1 calc R . .
C49 C -0.563(3) 0.510(2) 0.1032(3) 0.144(6) Uani 1 1 d . . .
H46A H -0.7072 0.5000 0.1130 0.173 Uiso 1 1 calc R . .
H46B H -0.5340 0.6291 0.1001 0.173 Uiso 1 1 calc R . .
C50 C -0.579(3) 0.440(3) 0.0740(4) 0.215(10) Uani 1 1 d . . .
H49A H -0.6069 0.3215 0.0768 0.258 Uiso 1 1 calc R . .
H49B H -0.4373 0.4536 0.0637 0.258 Uiso 1 1 calc R . .
C51 C -0.753(4) 0.516(3) 0.0547(4) 0.260(14) Uani 1 1 d . . .
H51A H -0.8943 0.5025 0.0650 0.312 Uiso 1 1 calc R . .
H51B H -0.7249 0.6352 0.0520 0.312 Uiso 1 1 calc R . .
C52 C -0.764(6) 0.454(6) 0.0289(6) 0.48(3) Uani 1 1 d . . .
H50A H -0.8792 0.5081 0.0177 0.578 Uiso 1 1 calc R . .
H50B H -0.7949 0.3361 0.0313 0.578 Uiso 1 1 calc R . .
H50C H -0.6255 0.4691 0.0183 0.578 Uiso 1 1 calc R . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C6 1.724(7) . ?
S1 C7 1.751(8) . ?
S2 C24 1.733(7) . ?
S2 C25 1.760(8) . ?
S3 C35 1.727(8) . ?
S3 C36 1.742(8) . ?
S4 C18 1.737(8) . ?
S4 C17 1.747(7) . ?
C1 C18 1.377(10) . ?
C1 C2 1.379(11) . ?
C1 H3 0.9300 . ?
C2 C3 1.399(11) . ?
C2 H27 0.9300 . ?
C3 C4 1.386(11) . ?
C3 C37 1.503(10) . ?
C4 C5 1.403(10) . ?
C4 H25 0.9300 . ?
C5 C6 1.411(10) . ?
C5 C18 1.415(10) . ?
C6 C17 1.388(10) . ?
C7 C8 1.367(10) . ?
C7 C16 1.428(10) . ?
C8 C9 1.417(10) . ?
C8 H11 0.9300 . ?
C9 C10 1.403(11) . ?
C9 C14 1.435(10) . ?
C10 C11 1.347(11) . ?
C10 H34 0.9300 . ?
C11 C12 1.391(12) . ?
C11 H39 0.9300 . ?
C12 C13 1.350(12) . ?
C12 H37 0.9300 . ?
C13 C14 1.404(11) . ?
C13 H24 0.9300 . ?
C14 C15 1.388(10) . ?
C15 C16 1.368(9) . ?
C15 H14 0.9300 . ?
C16 C17 1.404(10) . ?
C19 C36 1.350(10) . ?
C19 C20 1.391(11) . ?
C19 H9 0.9300 . ?
C20 C21 1.403(11) . ?
C20 H32 0.9300 . ?
C21 C22 1.370(11) . ?
C21 C45 1.520(11) . ?
C22 C23 1.406(10) . ?
C22 H15 0.9300 . ?
C23 C24 1.401(10) . ?
C23 C36 1.432(10) . ?
C24 C35 1.386(9) . ?
C25 C26 1.358(10) . ?
C25 C34 1.426(9) . ?
C26 C27 1.396(11) . ?
C26 H2 0.9300 . ?
C27 C28 1.414(11) . ?
C27 C32 1.443(11) . ?
C28 C29 1.334(12) . ?
C28 H33 0.9300 . ?
C29 C30 1.413(13) . ?
C29 H42 0.9300 . ?
C30 C31 1.359(12) . ?
C30 H35 0.9300 . ?
C31 C32 1.414(11) . ?
C31 H26 0.9300 . ?
C32 C33 1.407(10) . ?
C33 C34 1.370(10) . ?
C33 H16 0.9300 . ?
C34 C35 1.426(10) . ?
C37 C38 1.483(12) . ?
C37 H19A 0.9700 . ?
C37 H19B 0.9700 . ?
C38 C39 1.519(13) . ?
C38 H36A 0.9700 . ?
C38 H36B 0.9700 . ?
C39 C40 1.474(13) . ?
C39 H41A 0.9700 . ?
C39 H41B 0.9700 . ?
C40 C41 1.547(17) . ?
C40 H43A 0.9700 . ?
C40 H43B 0.9700 . ?
C41 C42 1.41(2) . ?
C41 H45A 0.9700 . ?
C41 H45B 0.9700 . ?
C42 C43 1.55(3) . ?
C42 H48A 0.9700 . ?
C42 H48B 0.9700 . ?
C43 C44 1.22(4) . ?
C43 H47A 0.9700 . ?
C43 H47B 0.9700 . ?
C44 H53A 0.9600 . ?
C44 H53B 0.9600 . ?
C44 H53C 0.9600 . ?
C45 C46 1.503(12) . ?
C45 H21A 0.9700 . ?
C45 H21B 0.9700 . ?
C46 C47 1.521(12) . ?
C46 H38A 0.9700 . ?
C46 H38B 0.9700 . ?
C47 C48 1.486(13) . ?
C47 H40A 0.9700 . ?
C47 H40B 0.9700 . ?
C48 C49 1.496(15) . ?
C48 H44A 0.9700 . ?
C48 H44B 0.9700 . ?
C49 C50 1.438(18) . ?
C49 H46A 0.9700 . ?
C49 H46B 0.9700 . ?
C50 C51 1.48(2) . ?
C50 H49A 0.9700 . ?
C50 H49B 0.9700 . ?
C51 C52 1.27(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H50A 0.9600 . ?
C52 H50B 0.9600 . ?
C52 H50C 0.9600 . ?

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
C6 S1 C7 90.8(4) . . ?
C24 S2 C25 90.9(4) . . ?
C35 S3 C36 91.0(4) . . ?
C18 S4 C17 90.7(4) . . ?
C18 C1 C2 118.8(8) . . ?
C18 C1 H3 120.6 . . ?
C2 C1 H3 120.6 . . ?
C1 C2 C3 122.1(8) . . ?
C1 C2 H27 119.0 . . ?
C3 C2 H27 119.0 . . ?
C4 C3 C2 118.6(8) . . ?
C4 C3 C37 119.7(7) . . ?
C2 C3 C37 121.7(8) . . ?
C3 C4 C5 121.0(7) . . ?
C3 C4 H25 119.5 . . ?
C5 C4 H25 119.5 . . ?
C4 C5 C6 131.0(7) . . ?
C4 C5 C18 118.1(7) . . ?
C6 C5 C18 110.9(7) . . ?
C17 C6 C5 114.0(6) . . ?
C17 C6 S1 111.3(6) . . ?
C5 C6 S1 134.8(6) . . ?
C8 C7 C16 121.9(7) . . ?
C8 C7 S1 125.0(6) . . ?
C16 C7 S1 113.2(6) . . ?
C7 C8 C9 119.0(7) . . ?
C7 C8 H11 120.5 . . ?
C9 C8 H11 120.5 . . ?
C10 C9 C8 123.2(7) . . ?
C10 C9 C14 117.5(7) . . ?
C8 C9 C14 119.3(7) . . ?
C11 C10 C9 122.3(8) . . ?
C11 C10 H34 118.8 . . ?
C9 C10 H34 118.8 . . ?
C10 C11 C12 119.9(9) . . ?
C10 C11 H39 120.0 . . ?
C12 C11 H39 120.0 . . ?
C13 C12 C11 120.4(9) . . ?
C13 C12 H37 119.8 . . ?
C11 C12 H37 119.8 . . ?
C12 C13 C14 121.5(8) . . ?
C12 C13 H24 119.3 . . ?
C14 C13 H24 119.3 . . ?
C15 C14 C13 122.3(7) . . ?
C15 C14 C9 119.3(7) . . ?
C13 C14 C9 118.3(8) . . ?
C16 C15 C14 121.7(7) . . ?
C16 C15 H14 119.2 . . ?
C14 C15 H14 119.2 . . ?
C15 C16 C17 132.8(7) . . ?
C15 C16 C7 118.8(7) . . ?
C17 C16 C7 108.4(6) . . ?
C6 C17 C16 116.4(6) . . ?
C6 C17 S4 111.7(6) . . ?
C16 C17 S4 131.8(6) . . ?
C1 C18 C5 121.4(7) . . ?
C1 C18 S4 125.9(6) . . ?
C5 C18 S4 112.7(6) . . ?
C36 C19 C20 120.0(8) . . ?
C36 C19 H9 120.0 . . ?
C20 C19 H9 120.0 . . ?
C19 C20 C21 120.4(8) . . ?
C19 C20 H32 119.8 . . ?
C21 C20 H32 119.8 . . ?
C22 C21 C20 119.4(8) . . ?
C22 C21 C45 120.3(8) . . ?
C20 C21 C45 120.3(8) . . ?
C21 C22 C23 121.5(8) . . ?
C21 C22 H15 119.2 . . ?
C23 C22 H15 119.2 . . ?
C24 C23 C22 132.7(7) . . ?
C24 C23 C36 110.2(7) . . ?
C22 C23 C36 117.1(7) . . ?
C35 C24 C23 114.6(6) . . ?
C35 C24 S2 112.3(6) . . ?
C23 C24 S2 133.1(6) . . ?
C26 C25 C34 122.0(7) . . ?
C26 C25 S2 125.7(6) . . ?
C34 C25 S2 112.3(6) . . ?
C25 C26 C27 119.0(7) . . ?
C25 C26 H2 120.5 . . ?
C27 C26 H2 120.5 . . ?
C26 C27 C28 121.9(8) . . ?
C26 C27 C32 120.3(8) . . ?
C28 C27 C32 117.8(8) . . ?
C29 C28 C27 121.0(9) . . ?
C29 C28 H33 119.5 . . ?
C27 C28 H33 119.5 . . ?
C28 C29 C30 122.3(10) . . ?
C28 C29 H42 118.8 . . ?
C30 C29 H42 118.8 . . ?
C31 C30 C29 118.8(9) . . ?
C31 C30 H35 120.6 . . ?
C29 C30 H35 120.6 . . ?
C30 C31 C32 121.4(8) . . ?
C30 C31 H26 119.3 . . ?
C32 C31 H26 119.3 . . ?
C33 C32 C31 122.5(8) . . ?
C33 C32 C27 118.8(7) . . ?
C31 C32 C27 118.7(8) . . ?
C34 C33 C32 120.2(7) . . ?
C34 C33 H16 119.9 . . ?
C32 C33 H16 119.9 . . ?
C33 C34 C25 119.7(7) . . ?
C33 C34 C35 130.4(7) . . ?
C25 C34 C35 109.9(6) . . ?
C24 C35 C34 114.6(6) . . ?
C24 C35 S3 112.1(6) . . ?
C34 C35 S3 133.3(6) . . ?
C19 C36 C23 121.5(7) . . ?
C19 C36 S3 126.4(6) . . ?
C23 C36 S3 112.1(6) . . ?
C38 C37 C3 116.9(8) . . ?
C38 C37 H19A 108.1 . . ?
C3 C37 H19A 108.1 . . ?
C38 C37 H19B 108.1 . . ?
C3 C37 H19B 108.1 . . ?
H19A C37 H19B 107.3 . . ?
C37 C38 C39 113.6(9) . . ?
C37 C38 H36A 108.8 . . ?
C39 C38 H36A 108.8 . . ?
C37 C38 H36B 108.8 . . ?
C39 C38 H36B 108.8 . . ?
H36A C38 H36B 107.7 . . ?
C40 C39 C38 116.6(10) . . ?
C40 C39 H41A 108.1 . . ?
C38 C39 H41A 108.1 . . ?
C40 C39 H41B 108.1 . . ?
C38 C39 H41B 108.1 . . ?
H41A C39 H41B 107.3 . . ?
C39 C40 C41 113.7(12) . . ?
C39 C40 H43A 108.8 . . ?
C41 C40 H43A 108.8 . . ?
C39 C40 H43B 108.8 . . ?
C41 C40 H43B 108.8 . . ?
H43A C40 H43B 107.7 . . ?
C42 C41 C40 114.2(15) . . ?
C42 C41 H45A 108.7 . . ?
C40 C41 H45A 108.7 . . ?
C42 C41 H45B 108.7 . . ?
C40 C41 H45B 108.7 . . ?
H45A C41 H45B 107.6 . . ?
C41 C42 C43 110(2) . . ?
C41 C42 H48A 109.6 . . ?
C43 C42 H48A 109.6 . . ?
C41 C42 H48B 109.6 . . ?
C43 C42 H48B 109.6 . . ?
H48A C42 H48B 108.1 . . ?
C44 C43 C42 115(4) . . ?
C44 C43 H47A 108.5 . . ?
C42 C43 H47A 108.5 . . ?
C44 C43 H47B 108.5 . . ?
C42 C43 H47B 108.5 . . ?
H47A C43 H47B 107.5 . . ?
C43 C44 H53A 109.5 . . ?
C43 C44 H53B 109.5 . . ?
H53A C44 H53B 109.5 . . ?
C43 C44 H53C 109.5 . . ?
H53A C44 H53C 109.5 . . ?
H53B C44 H53C 109.5 . . ?
C46 C45 C21 117.1(8) . . ?
C46 C45 H21A 108.0 . . ?
C21 C45 H21A 108.0 . . ?
C46 C45 H21B 108.0 . . ?
C21 C45 H21B 108.0 . . ?
H21A C45 H21B 107.3 . . ?
C45 C46 C47 113.1(9) . . ?
C45 C46 H38A 109.0 . . ?
C47 C46 H38A 109.0 . . ?
C45 C46 H38B 109.0 . . ?
C47 C46 H38B 109.0 . . ?
H38A C46 H38B 107.8 . . ?
C48 C47 C46 117.2(10) . . ?
C48 C47 H40A 108.0 . . ?
C46 C47 H40A 108.0 . . ?
C48 C47 H40B 108.0 . . ?
C46 C47 H40B 108.0 . . ?
H40A C47 H40B 107.2 . . ?
C47 C48 C49 115.3(11) . . ?
C47 C48 H44A 108.4 . . ?
C49 C48 H44A 108.4 . . ?
C47 C48 H44B 108.4 . . ?
C49 C48 H44B 108.4 . . ?
H44A C48 H44B 107.5 . . ?
C50 C49 C48 118.4(14) . . ?
C50 C49 H46A 107.7 . . ?
C48 C49 H46A 107.7 . . ?
C50 C49 H46B 107.7 . . ?
C48 C49 H46B 107.7 . . ?
H46A C49 H46B 107.1 . . ?
C49 C50 C51 114.6(17) . . ?
C49 C50 H49A 108.6 . . ?
C51 C50 H49A 108.6 . . ?
C49 C50 H49B 108.6 . . ?
C51 C50 H49B 108.6 . . ?
H49A C50 H49B 107.6 . . ?
C52 C51 C50 114(3) . . ?
C52 C51 H51A 108.8 . . ?
C50 C51 H51A 108.8 . . ?
C52 C51 H51B 108.8 . . ?
C50 C51 H51B 108.8 . . ?
H51A C51 H51B 107.6 . . ?
C51 C52 H50A 109.5 . . ?
C51 C52 H50B 109.5 . . ?
H50A C52 H50B 109.5 . . ?
C51 C52 H50C 109.5 . . ?
H50A C52 H50C 109.5 . . ?
H50B C52 H50C 109.5 . . ?

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
C18 C1 C2 C3 1.1(12) . . . . ?
C1 C2 C3 C4 -1.8(12) . . . . ?
C1 C2 C3 C37 -179.1(7) . . . . ?
C2 C3 C4 C5 1.7(11) . . . . ?
C37 C3 C4 C5 179.0(7) . . . . ?
C3 C4 C5 C6 178.3(7) . . . . ?
C3 C4 C5 C18 -1.0(10) . . . . ?
C4 C5 C6 C17 179.4(7) . . . . ?
C18 C5 C6 C17 -1.3(8) . . . . ?
C4 C5 C6 S1 -1.5(12) . . . . ?
C18 C5 C6 S1 177.9(5) . . . . ?
C7 S1 C6 C17 0.5(5) . . . . ?
C7 S1 C6 C5 -178.7(7) . . . . ?
C6 S1 C7 C8 -178.5(7) . . . . ?
C6 S1 C7 C16 0.8(5) . . . . ?
C16 C7 C8 C9 2.2(11) . . . . ?
S1 C7 C8 C9 -178.6(5) . . . . ?
C7 C8 C9 C10 178.8(7) . . . . ?
C7 C8 C9 C14 -2.2(10) . . . . ?
C8 C9 C10 C11 -179.8(8) . . . . ?
C14 C9 C10 C11 1.2(13) . . . . ?
C9 C10 C11 C12 -1.0(15) . . . . ?
C10 C11 C12 C13 0.7(15) . . . . ?
C11 C12 C13 C14 -0.6(14) . . . . ?
C12 C13 C14 C15 179.5(8) . . . . ?
C12 C13 C14 C9 0.8(12) . . . . ?
C10 C9 C14 C15 -179.8(7) . . . . ?
C8 C9 C14 C15 1.1(10) . . . . ?
C10 C9 C14 C13 -1.1(11) . . . . ?
C8 C9 C14 C13 179.9(7) . . . . ?
C13 C14 C15 C16 -178.6(7) . . . . ?
C9 C14 C15 C16 0.1(11) . . . . ?
C14 C15 C16 C17 -178.3(7) . . . . ?
C14 C15 C16 C7 -0.2(10) . . . . ?
C8 C7 C16 C15 -1.0(10) . . . . ?
S1 C7 C16 C15 179.7(5) . . . . ?
C8 C7 C16 C17 177.5(6) . . . . ?
S1 C7 C16 C17 -1.8(7) . . . . ?
C5 C6 C17 C16 177.6(6) . . . . ?
S1 C6 C17 C16 -1.7(7) . . . . ?
C5 C6 C17 S4 0.6(7) . . . . ?
S1 C6 C17 S4 -178.7(3) . . . . ?
C15 C16 C17 C6 -179.6(7) . . . . ?
C7 C16 C17 C6 2.3(8) . . . . ?
C15 C16 C17 S4 -3.3(12) . . . . ?
C7 C16 C17 S4 178.5(5) . . . . ?
C18 S4 C17 C6 0.2(5) . . . . ?
C18 S4 C17 C16 -176.2(7) . . . . ?
C2 C1 C18 C5 -0.3(11) . . . . ?
C2 C1 C18 S4 179.0(6) . . . . ?
C4 C5 C18 C1 0.3(10) . . . . ?
C6 C5 C18 C1 -179.2(6) . . . . ?
C4 C5 C18 S4 -179.2(5) . . . . ?
C6 C5 C18 S4 1.4(7) . . . . ?
C17 S4 C18 C1 179.7(6) . . . . ?
C17 S4 C18 C5 -0.9(5) . . . . ?
C36 C19 C20 C21 -1.4(12) . . . . ?
C19 C20 C21 C22 0.6(11) . . . . ?
C19 C20 C21 C45 178.9(7) . . . . ?
C20 C21 C22 C23 -0.5(11) . . . . ?
C45 C21 C22 C23 -178.9(7) . . . . ?
C21 C22 C23 C24 -179.1(7) . . . . ?
C21 C22 C23 C36 1.2(10) . . . . ?
C22 C23 C24 C35 180.0(7) . . . . ?
C36 C23 C24 C35 -0.3(8) . . . . ?
C22 C23 C24 S2 0.6(13) . . . . ?
C36 C23 C24 S2 -179.7(5) . . . . ?
C25 S2 C24 C35 1.4(5) . . . . ?
C25 S2 C24 C23 -179.2(7) . . . . ?
C24 S2 C25 C26 178.1(7) . . . . ?
C24 S2 C25 C34 -1.1(5) . . . . ?
C34 C25 C26 C27 -0.3(12) . . . . ?
S2 C25 C26 C27 -179.4(6) . . . . ?
C25 C26 C27 C28 179.8(8) . . . . ?
C25 C26 C27 C32 -0.9(12) . . . . ?
C26 C27 C28 C29 179.5(9) . . . . ?
C32 C27 C28 C29 0.1(14) . . . . ?
C27 C28 C29 C30 -0.3(16) . . . . ?
C28 C29 C30 C31 -0.5(15) . . . . ?
C29 C30 C31 C32 1.4(14) . . . . ?
C30 C31 C32 C33 179.2(8) . . . . ?
C30 C31 C32 C27 -1.5(12) . . . . ?
C26 C27 C32 C33 0.6(11) . . . . ?
C28 C27 C32 C33 -180.0(8) . . . . ?
C26 C27 C32 C31 -178.6(8) . . . . ?
C28 C27 C32 C31 0.8(12) . . . . ?
C31 C32 C33 C34 -180.0(7) . . . . ?
C27 C32 C33 C34 0.8(11) . . . . ?
C32 C33 C34 C25 -2.0(11) . . . . ?
C32 C33 C34 C35 178.6(7) . . . . ?
C26 C25 C34 C33 1.8(11) . . . . ?
S2 C25 C34 C33 -179.0(5) . . . . ?
C26 C25 C34 C35 -178.7(7) . . . . ?
S2 C25 C34 C35 0.5(7) . . . . ?
C23 C24 C35 C34 179.1(6) . . . . ?
S2 C24 C35 C34 -1.4(7) . . . . ?
C23 C24 C35 S3 0.8(7) . . . . ?
S2 C24 C35 S3 -179.7(3) . . . . ?
C33 C34 C35 C24 180.0(7) . . . . ?
C25 C34 C35 C24 0.5(8) . . . . ?
C33 C34 C35 S3 -2.2(12) . . . . ?
C25 C34 C35 S3 178.4(5) . . . . ?
C36 S3 C35 C24 -0.8(5) . . . . ?
C36 S3 C35 C34 -178.7(7) . . . . ?
C20 C19 C36 C23 2.1(11) . . . . ?
C20 C19 C36 S3 -179.6(6) . . . . ?
C24 C23 C36 C19 178.3(7) . . . . ?
C22 C23 C36 C19 -2.0(10) . . . . ?
C24 C23 C36 S3 -0.3(7) . . . . ?
C22 C23 C36 S3 179.5(5) . . . . ?
C35 S3 C36 C19 -177.8(7) . . . . ?
C35 S3 C36 C23 0.6(5) . . . . ?
C4 C3 C37 C38 147.6(8) . . . . ?
C2 C3 C37 C38 -35.1(12) . . . . ?
C3 C37 C38 C39 180.0(8) . . . . ?
C37 C38 C39 C40 -178.0(10) . . . . ?
C38 C39 C40 C41 179.6(11) . . . . ?
C39 C40 C41 C42 -176.7(15) . . . . ?
C40 C41 C42 C43 179.1(18) . . . . ?
C41 C42 C43 C44 179(4) . . . . ?
C22 C21 C45 C46 -146.1(8) . . . . ?
C20 C21 C45 C46 35.5(11) . . . . ?
C21 C45 C46 C47 178.8(8) . . . . ?
C45 C46 C47 C48 176.4(10) . . . . ?
C46 C47 C48 C49 178.7(11) . . . . ?
C47 C48 C49 C50 174.8(15) . . . . ?
C48 C49 C50 C51 178.8(18) . . . . ?
C49 C50 C51 C52 180(3) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        3-octyl-BTNT
####################################################################### 
# 
# 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_8-octyl-BTNT
_database_code_depnum_ccdc_archive 'CCDC 2023252'
loop_
_audit_author_name
_audit_author_address
'Satoru Inoue'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-08-14 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C26 H26 S2'
_chemical_formula_moiety         'C26 H26 S2'
_chemical_formula_weight         402.61
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   6.00978(14)
_cell_length_b                   7.87052(18)
_cell_length_c                   45.2747(12)
_cell_angle_alpha                91.737(2)
_cell_angle_beta                 92.907(2)
_cell_angle_gamma                90.2170(18)
_cell_volume                     2137.73(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6778
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      25.56
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            translucentpaleco
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856.00
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_T_max  0.987

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku AFC10 four-circle diffractometer'
_diffrn_reflns_number            41839
_diffrn_reflns_av_unetI/netI     0.1096
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_theta_max         28.410
_diffrn_reflns_theta_min         2.253
_diffrn_reflns_theta_full        28.410
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_limit_l_max       58
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10153
_reflns_number_gt                4572
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1755
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.1583
_refine_ls_wR_factor_gt          0.1179
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         10153
_refine_ls_number_parameters     505
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0644P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
S1 S 0.39233(12) 0.66468(10) 0.389810(19) 0.0468(2) Uani 1 1 d . . .
S2 S 0.94456(12) 0.43988(10) 0.351553(19) 0.0454(2) Uani 1 1 d . . .
S3 S -0.10352(13) -0.05759(10) 0.390698(19) 0.0466(2) Uani 1 1 d . . .
S4 S 0.44961(12) 0.16241(10) 0.353649(19) 0.0452(2) Uani 1 1 d . . .
C1 C 0.0528(6) -0.0169(4) 0.44984(8) 0.0572(9) Uani 1 1 d . . .
C2 C 0.2155(6) 0.0432(5) 0.47015(8) 0.0657(10) Uani 1 1 d . . .
C3 C 0.4065(6) 0.1225(5) 0.46100(9) 0.0615(10) Uani 1 1 d . . .
C4 C 0.4383(5) 0.1414(4) 0.43158(8) 0.0493(8) Uani 1 1 d . . .
C5 C 0.2777(5) 0.0825(3) 0.41026(7) 0.0402(8) Uani 1 1 d . . .
C6 C 0.2682(5) 0.0861(3) 0.37873(7) 0.0380(7) Uani 1 1 d . . .
C7 C 0.2610(5) 0.1060(3) 0.32422(7) 0.0386(7) Uani 1 1 d . . .
C8 C 0.2904(5) 0.1337(4) 0.29504(8) 0.0446(8) Uani 1 1 d . . .
C9 C 0.1245(5) 0.0832(4) 0.27352(7) 0.0440(8) Uani 1 1 d . . .
C10 C 0.1425(6) 0.1135(4) 0.24325(8) 0.0560(9) Uani 1 1 d . . .
C11 C -0.0181(6) 0.0647(5) 0.22214(8) 0.0603(10) Uani 1 1 d . . .
C12 C -0.2080(6) -0.0203(5) 0.23155(9) 0.0610(10) Uani 1 1 d . . .
C13 C -0.2357(5) -0.0515(4) 0.26039(8) 0.0529(9) Uani 1 1 d . . .
C14 C -0.0730(5) -0.0008(4) 0.28269(7) 0.0421(8) Uani 1 1 d . . .
C15 C -0.0975(5) -0.0291(3) 0.31281(7) 0.0421(8) Uani 1 1 d . . .
C16 C 0.0646(5) 0.0238(3) 0.33368(7) 0.0382(7) Uani 1 1 d . . .
C17 C 0.0766(5) 0.0170(3) 0.36537(7) 0.0382(7) Uani 1 1 d . . .
C18 C 0.0823(5) 0.0038(4) 0.42000(7) 0.0437(8) Uani 1 1 d . . .
C19 C 0.5422(6) 0.6269(4) 0.44876(8) 0.0566(9) Uani 1 1 d . . .
C20 C 0.7020(6) 0.5667(5) 0.46878(8) 0.0652(10) Uani 1 1 d . . .
C21 C 0.8942(6) 0.4871(5) 0.45899(9) 0.0620(10) Uani 1 1 d . . .
C22 C 0.9291(5) 0.4677(4) 0.42937(8) 0.0510(9) Uani 1 1 d . . .
C23 C 0.7707(5) 0.5270(3) 0.40867(7) 0.0404(8) Uani 1 1 d . . .
C24 C 0.7628(5) 0.5211(3) 0.37697(7) 0.0379(7) Uani 1 1 d . . .
C25 C 0.7571(5) 0.4915(4) 0.32240(7) 0.0398(7) Uani 1 1 d . . .
C26 C 0.7850(5) 0.4581(4) 0.29318(8) 0.0456(8) Uani 1 1 d . . .
C27 C 0.6195(5) 0.5057(4) 0.27174(7) 0.0443(8) Uani 1 1 d . . .
C28 C 0.6383(5) 0.4704(4) 0.24130(8) 0.0555(9) Uani 1 1 d . . .
C29 C 0.4785(6) 0.5154(5) 0.22051(8) 0.0604(10) Uani 1 1 d . . .
C30 C 0.2883(6) 0.6018(5) 0.23047(9) 0.0615(10) Uani 1 1 d . . .
C31 C 0.2613(5) 0.6374(4) 0.25938(8) 0.0525(9) Uani 1 1 d . . .
C32 C 0.4244(5) 0.5908(4) 0.28138(8) 0.0427(8) Uani 1 1 d . . .
C33 C 0.3992(5) 0.6235(4) 0.31169(8) 0.0423(8) Uani 1 1 d . . .
C34 C 0.5610(5) 0.5750(3) 0.33237(7) 0.0376(7) Uani 1 1 d . . .
C35 C 0.5731(5) 0.5879(3) 0.36403(7) 0.0388(7) Uani 1 1 d . . .
C36 C 0.5752(5) 0.6055(4) 0.41880(7) 0.0438(8) Uani 1 1 d . . .
C37 C 0.0032(7) 0.1048(6) 0.18996(9) 0.0812(12) Uani 1 1 d . . .
C38 C 0.1851(7) 0.0131(5) 0.17426(9) 0.0818(12) Uani 1 1 d . . .
C39 C 0.2030(8) 0.0639(6) 0.14251(9) 0.0890(13) Uani 1 1 d . . .
C40 C 0.3927(9) -0.0089(6) 0.12680(10) 0.1027(15) Uani 1 1 d . . .
C41 C 0.4090(9) 0.0499(7) 0.09547(10) 0.1097(17) Uani 1 1 d . . .
C42 C 0.5970(10) -0.0167(8) 0.07914(12) 0.133(2) Uani 1 1 d . . .
C43 C 0.6085(11) 0.0450(9) 0.04807(13) 0.154(2) Uani 1 1 d . . .
C44 C 0.7926(14) -0.0219(13) 0.03146(16) 0.217(4) Uani 1 1 d . . .
C45 C 0.5006(7) 0.4708(6) 0.18806(9) 0.0830(13) Uani 1 1 d . . .
C46 C 0.6855(7) 0.5554(5) 0.17319(9) 0.0814(12) Uani 1 1 d . . .
C47 C 0.7065(8) 0.4967(6) 0.14123(10) 0.0966(14) Uani 1 1 d . . .
C48 C 0.8962(8) 0.5644(7) 0.12584(10) 0.1041(16) Uani 1 1 d . . .
C49 C 0.9147(9) 0.4960(7) 0.09478(11) 0.1168(18) Uani 1 1 d . . .
C50 C 1.1020(10) 0.5572(8) 0.07837(12) 0.138(2) Uani 1 1 d . . .
C51 C 1.1142(12) 0.4858(10) 0.04753(14) 0.171(3) Uani 1 1 d . . .
C52 C 1.2954(15) 0.5444(13) 0.03089(17) 0.227(4) Uani 1 1 d . . .
H1 H -0.0742 -0.0705 0.4561 0.069 Uiso 1 1 d . . .
H2 H 0.1973 0.0307 0.4903 0.079 Uiso 1 1 d . . .
H3 H 0.5135 0.1632 0.4751 0.074 Uiso 1 1 d . . .
H4 H 0.5674 0.1935 0.4257 0.059 Uiso 1 1 d . . .
H5 H 0.4200 0.1860 0.2894 0.053 Uiso 1 1 d . . .
H6 H 0.2691 0.1689 0.2374 0.067 Uiso 1 1 d . . .
H7 H -0.3179 -0.0559 0.2175 0.073 Uiso 1 1 d . . .
H8 H -0.3639 -0.1073 0.2657 0.063 Uiso 1 1 d . . .
H9 H -0.2245 -0.0839 0.3187 0.050 Uiso 1 1 d . . .
H10 H 0.4151 0.6804 0.4553 0.068 Uiso 1 1 d . . .
H11 H 0.6818 0.5793 0.4890 0.078 Uiso 1 1 d . . .
H12 H 0.9994 0.4467 0.4728 0.074 Uiso 1 1 d . . .
H13 H 1.0578 0.4154 0.4232 0.061 Uiso 1 1 d . . .
H14 H 0.9134 0.4039 0.2873 0.055 Uiso 1 1 d . . .
H15 H 0.7646 0.4143 0.2352 0.067 Uiso 1 1 d . . .
H16 H 0.1788 0.6350 0.2166 0.074 Uiso 1 1 d . . .
H17 H 0.1334 0.6934 0.2650 0.063 Uiso 1 1 d . . .
H18 H 0.2722 0.6785 0.3179 0.051 Uiso 1 1 d . . .
H19B H -0.1377 0.0786 0.1794 0.097 Uiso 1 1 d . . .
H20A H 0.0287 0.2261 0.1887 0.097 Uiso 1 1 d . . .
H21B H 0.1571 -0.1083 0.1745 0.098 Uiso 1 1 d . . .
H22A H 0.3264 0.0358 0.1850 0.098 Uiso 1 1 d . . .
H23B H 0.0662 0.0308 0.1315 0.107 Uiso 1 1 d . . .
H24A H 0.2141 0.1869 0.1422 0.107 Uiso 1 1 d . . .
H25B H 0.3793 -0.1319 0.1263 0.123 Uiso 1 1 d . . .
H26A H 0.5300 0.0209 0.1380 0.123 Uiso 1 1 d . . .
H27B H 0.2721 0.0184 0.0844 0.132 Uiso 1 1 d . . .
H28A H 0.4186 0.1730 0.0961 0.132 Uiso 1 1 d . . .
H29B H 0.5877 -0.1398 0.0784 0.159 Uiso 1 1 d . . .
H30A H 0.7345 0.0148 0.0902 0.159 Uiso 1 1 d . . .
H31B H 0.4700 0.0147 0.0373 0.184 Uiso 1 1 d . . .
H32A H 0.6195 0.1678 0.0490 0.184 Uiso 1 1 d . . .
H33B H 0.7854 0.0246 0.0121 0.260 Uiso 1 1 d . . .
H34C H 0.7812 -0.1433 0.0299 0.260 Uiso 1 1 d . . .
H35A H 0.9311 0.0101 0.0417 0.260 Uiso 1 1 d . . .
H36B H 0.5202 0.3488 0.1860 0.100 Uiso 1 1 d . . .
H37A H 0.3614 0.4984 0.1775 0.100 Uiso 1 1 d . . .
H38B H 0.8247 0.5337 0.1841 0.098 Uiso 1 1 d . . .
H39A H 0.6613 0.6773 0.1738 0.098 Uiso 1 1 d . . .
H40B H 0.7165 0.3736 0.1406 0.116 Uiso 1 1 d . . .
H41A H 0.5706 0.5265 0.1301 0.116 Uiso 1 1 d . . .
H42B H 1.0326 0.5391 0.1372 0.125 Uiso 1 1 d . . .
H43A H 0.8830 0.6873 0.1254 0.125 Uiso 1 1 d . . .
H44B H 0.9239 0.3733 0.0954 0.140 Uiso 1 1 d . . .
H45A H 0.7776 0.5227 0.0836 0.140 Uiso 1 1 d . . .
H46B H 1.2393 0.5305 0.0894 0.166 Uiso 1 1 d . . .
H47A H 1.0927 0.6801 0.0776 0.166 Uiso 1 1 d . . .
H48B H 1.1229 0.3631 0.0485 0.205 Uiso 1 1 d . . .
H49A H 0.9758 0.5121 0.0367 0.205 Uiso 1 1 d . . .
H50B H 1.2866 0.4899 0.0117 0.273 Uiso 1 1 d . . .
H51C H 1.4338 0.5154 0.0411 0.273 Uiso 1 1 d . . .
H52A H 1.2861 0.6648 0.0292 0.273 Uiso 1 1 d . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C35 1.731(3) . ?
S1 C36 1.744(3) . ?
S2 C24 1.737(3) . ?
S2 C25 1.750(3) . ?
S3 C17 1.730(3) . ?
S3 C18 1.746(3) . ?
S4 C6 1.732(3) . ?
S4 C7 1.751(3) . ?
C1 C2 1.380(5) . ?
C1 C18 1.386(4) . ?
C1 H1 0.9310 . ?
C2 C3 1.392(5) . ?
C2 H2 0.9305 . ?
C3 C4 1.368(5) . ?
C3 H3 0.9306 . ?
C4 C5 1.398(4) . ?
C4 H4 0.9301 . ?
C5 C18 1.422(4) . ?
C5 C6 1.427(4) . ?
C6 C17 1.376(4) . ?
C7 C8 1.365(4) . ?
C7 C16 1.434(4) . ?
C8 C9 1.406(4) . ?
C8 H5 0.9304 . ?
C9 C10 1.407(4) . ?
C9 C14 1.442(4) . ?
C10 C11 1.369(4) . ?
C10 H6 0.9303 . ?
C11 C12 1.411(5) . ?
C11 C37 1.512(5) . ?
C12 C13 1.354(5) . ?
C12 H7 0.9293 . ?
C13 C14 1.417(4) . ?
C13 H8 0.9310 . ?
C14 C15 1.403(4) . ?
C15 C16 1.376(4) . ?
C15 H9 0.9301 . ?
C16 C17 1.436(4) . ?
C19 C20 1.382(5) . ?
C19 C36 1.386(4) . ?
C19 H10 0.9301 . ?
C20 C21 1.401(5) . ?
C20 H11 0.9309 . ?
C21 C22 1.372(5) . ?
C21 H12 0.9303 . ?
C22 C23 1.393(4) . ?
C22 H13 0.9300 . ?
C23 C36 1.420(4) . ?
C23 C24 1.433(4) . ?
C24 C35 1.369(4) . ?
C25 C26 1.360(4) . ?
C25 C34 1.438(4) . ?
C26 C27 1.414(4) . ?
C26 H14 0.9299 . ?
C27 C28 1.408(4) . ?
C27 C32 1.433(4) . ?
C28 C29 1.365(5) . ?
C28 H15 0.9299 . ?
C29 C30 1.419(5) . ?
C29 C45 1.513(5) . ?
C30 C31 1.348(5) . ?
C30 H16 0.9294 . ?
C31 C32 1.419(4) . ?
C31 H17 0.9304 . ?
C32 C33 1.404(4) . ?
C33 C34 1.378(4) . ?
C33 H18 0.9299 . ?
C34 C35 1.432(4) . ?
C37 C38 1.508(5) . ?
C37 H19B 0.9695 . ?
C37 H20A 0.9703 . ?
C38 C39 1.512(5) . ?
C38 H21B 0.9706 . ?
C38 H22A 0.9692 . ?
C39 C40 1.482(6) . ?
C39 H23B 0.9701 . ?
C39 H24A 0.9705 . ?
C40 C41 1.513(6) . ?
C40 H25B 0.9709 . ?
C40 H26A 0.9702 . ?
C41 C42 1.471(7) . ?
C41 H27B 0.9693 . ?
C41 H28A 0.9701 . ?
C42 C43 1.507(7) . ?
C42 H29B 0.9695 . ?
C42 H30A 0.9718 . ?
C43 C44 1.459(9) . ?
C43 H31B 0.9688 . ?
C43 H32A 0.9678 . ?
C44 H33B 0.9568 . ?
C44 H34C 0.9579 . ?
C44 H35A 0.9605 . ?
C45 C46 1.493(5) . ?
C45 H36B 0.9700 . ?
C45 H37A 0.9703 . ?
C46 C47 1.517(5) . ?
C46 H38B 0.9692 . ?
C46 H39A 0.9703 . ?
C47 C48 1.472(6) . ?
C47 H40B 0.9703 . ?
C47 H41A 0.9706 . ?
C48 C49 1.500(6) . ?
C48 H42B 0.9693 . ?
C48 H43A 0.9712 . ?
C49 C50 1.468(7) . ?
C49 H44B 0.9688 . ?
C49 H45A 0.9710 . ?
C50 C51 1.494(8) . ?
C50 H46B 0.9706 . ?
C50 H47A 0.9703 . ?
C51 C52 1.438(9) . ?
C51 H48B 0.9701 . ?
C51 H49A 0.9697 . ?
C52 H50B 0.9561 . ?
C52 H51C 0.9630 . ?
C52 H52A 0.9541 . ?

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
C35 S1 C36 90.97(15) . . ?
C24 S2 C25 90.37(15) . . ?
C17 S3 C18 90.91(15) . . ?
C6 S4 C7 90.62(15) . . ?
C2 C1 C18 118.7(3) . . ?
C2 C1 H1 120.6 . . ?
C18 C1 H1 120.7 . . ?
C1 C2 C3 121.0(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C18 118.3(3) . . ?
C4 C5 C6 131.7(3) . . ?
C18 C5 C6 109.9(3) . . ?
C17 C6 C5 114.2(3) . . ?
C17 C6 S4 113.0(2) . . ?
C5 C6 S4 132.8(2) . . ?
C8 C7 C16 121.6(3) . . ?
C8 C7 S4 125.6(2) . . ?
C16 C7 S4 112.8(2) . . ?
C7 C8 C9 119.9(3) . . ?
C7 C8 H5 120.0 . . ?
C9 C8 H5 120.0 . . ?
C8 C9 C10 122.4(3) . . ?
C8 C9 C14 119.1(3) . . ?
C10 C9 C14 118.5(3) . . ?
C11 C10 C9 122.8(3) . . ?
C11 C10 H6 118.7 . . ?
C9 C10 H6 118.5 . . ?
C10 C11 C12 117.7(3) . . ?
C10 C11 C37 121.3(3) . . ?
C12 C11 C37 120.9(3) . . ?
C13 C12 C11 122.2(3) . . ?
C13 C12 H7 118.9 . . ?
C11 C12 H7 119.0 . . ?
C12 C13 C14 121.2(3) . . ?
C12 C13 H8 119.5 . . ?
C14 C13 H8 119.3 . . ?
C15 C14 C13 122.8(3) . . ?
C15 C14 C9 119.7(3) . . ?
C13 C14 C9 117.6(3) . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H9 119.8 . . ?
C14 C15 H9 119.7 . . ?
C15 C16 C7 119.2(3) . . ?
C15 C16 C17 131.6(3) . . ?
C7 C16 C17 109.2(3) . . ?
C6 C17 C16 114.3(3) . . ?
C6 C17 S3 112.5(2) . . ?
C16 C17 S3 133.2(2) . . ?
C1 C18 C5 121.0(3) . . ?
C1 C18 S3 126.5(3) . . ?
C5 C18 S3 112.5(2) . . ?
C20 C19 C36 118.6(3) . . ?
C20 C19 H10 120.7 . . ?
C36 C19 H10 120.8 . . ?
C19 C20 C21 120.7(3) . . ?
C19 C20 H11 119.6 . . ?
C21 C20 H11 119.7 . . ?
C22 C21 C20 120.9(3) . . ?
C22 C21 H12 119.6 . . ?
C20 C21 H12 119.4 . . ?
C21 C22 C23 119.7(3) . . ?
C21 C22 H13 120.1 . . ?
C23 C22 H13 120.3 . . ?
C22 C23 C36 119.0(3) . . ?
C22 C23 C24 131.3(3) . . ?
C36 C23 C24 109.7(3) . . ?
C35 C24 C23 114.4(3) . . ?
C35 C24 S2 113.3(2) . . ?
C23 C24 S2 132.3(2) . . ?
C26 C25 C34 121.5(3) . . ?
C26 C25 S2 125.8(2) . . ?
C34 C25 S2 112.7(2) . . ?
C25 C26 C27 120.2(3) . . ?
C25 C26 H14 119.9 . . ?
C27 C26 H14 119.9 . . ?
C28 C27 C26 122.3(3) . . ?
C28 C27 C32 118.9(3) . . ?
C26 C27 C32 118.8(3) . . ?
C29 C28 C27 122.6(3) . . ?
C29 C28 H15 118.9 . . ?
C27 C28 H15 118.6 . . ?
C28 C29 C30 117.7(3) . . ?
C28 C29 C45 121.2(4) . . ?
C30 C29 C45 121.1(3) . . ?
C31 C30 C29 122.1(3) . . ?
C31 C30 H16 118.9 . . ?
C29 C30 H16 119.0 . . ?
C30 C31 C32 121.1(3) . . ?
C30 C31 H17 119.5 . . ?
C32 C31 H17 119.4 . . ?
C33 C32 C31 122.5(3) . . ?
C33 C32 C27 119.9(3) . . ?
C31 C32 C27 117.6(3) . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H18 119.7 . . ?
C32 C33 H18 119.7 . . ?
C33 C34 C35 131.7(3) . . ?
C33 C34 C25 118.9(3) . . ?
C35 C34 C25 109.3(3) . . ?
C24 C35 C34 114.2(3) . . ?
C24 C35 S1 112.4(2) . . ?
C34 C35 S1 133.3(2) . . ?
C19 C36 C23 121.2(3) . . ?
C19 C36 S1 126.3(3) . . ?
C23 C36 S1 112.5(3) . . ?
C38 C37 C11 116.2(3) . . ?
C38 C37 H19B 108.2 . . ?
C11 C37 H19B 108.3 . . ?
C38 C37 H20A 108.1 . . ?
C11 C37 H20A 108.3 . . ?
H19B C37 H20A 107.4 . . ?
C37 C38 C39 113.5(4) . . ?
C37 C38 H21B 108.9 . . ?
C39 C38 H21B 108.7 . . ?
C37 C38 H22A 109.0 . . ?
C39 C38 H22A 108.9 . . ?
H21B C38 H22A 107.7 . . ?
C40 C39 C38 116.1(4) . . ?
C40 C39 H23B 108.2 . . ?
C38 C39 H23B 108.4 . . ?
C40 C39 H24A 108.1 . . ?
C38 C39 H24A 108.3 . . ?
H23B C39 H24A 107.4 . . ?
C39 C40 C41 114.4(4) . . ?
C39 C40 H25B 108.7 . . ?
C41 C40 H25B 108.6 . . ?
C39 C40 H26A 108.7 . . ?
C41 C40 H26A 108.7 . . ?
H25B C40 H26A 107.5 . . ?
C42 C41 C40 116.4(5) . . ?
C42 C41 H27B 108.2 . . ?
C40 C41 H27B 108.2 . . ?
C42 C41 H28A 108.2 . . ?
C40 C41 H28A 108.1 . . ?
H27B C41 H28A 107.4 . . ?
C41 C42 C43 114.9(5) . . ?
C41 C42 H29B 108.5 . . ?
C43 C42 H29B 108.8 . . ?
C41 C42 H30A 108.3 . . ?
C43 C42 H30A 108.7 . . ?
H29B C42 H30A 107.4 . . ?
C44 C43 C42 115.5(6) . . ?
C44 C43 H31B 108.4 . . ?
C42 C43 H31B 108.1 . . ?
C44 C43 H32A 108.6 . . ?
C42 C43 H32A 108.2 . . ?
H31B C43 H32A 107.7 . . ?
C43 C44 H33B 109.1 . . ?
C43 C44 H34C 109.3 . . ?
H33B C44 H34C 109.9 . . ?
C43 C44 H35A 109.1 . . ?
H33B C44 H35A 109.7 . . ?
H34C C44 H35A 109.6 . . ?
C46 C45 C29 116.6(3) . . ?
C46 C45 H36B 108.0 . . ?
C29 C45 H36B 108.2 . . ?
C46 C45 H37A 108.1 . . ?
C29 C45 H37A 108.2 . . ?
H36B C45 H37A 107.3 . . ?
C45 C46 C47 113.8(4) . . ?
C45 C46 H38B 108.8 . . ?
C47 C46 H38B 108.8 . . ?
C45 C46 H39A 108.8 . . ?
C47 C46 H39A 108.7 . . ?
H38B C46 H39A 107.7 . . ?
C48 C47 C46 116.8(4) . . ?
C48 C47 H40B 107.9 . . ?
C46 C47 H40B 108.2 . . ?
C48 C47 H41A 108.0 . . ?
C46 C47 H41A 108.2 . . ?
H40B C47 H41A 107.2 . . ?
C47 C48 C49 114.5(4) . . ?
C47 C48 H42B 108.7 . . ?
C49 C48 H42B 108.7 . . ?
C47 C48 H43A 108.6 . . ?
C49 C48 H43A 108.6 . . ?
H42B C48 H43A 107.5 . . ?
C50 C49 C48 117.2(5) . . ?
C50 C49 H44B 108.2 . . ?
C48 C49 H44B 108.0 . . ?
C50 C49 H45A 108.0 . . ?
C48 C49 H45A 107.9 . . ?
H44B C49 H45A 107.3 . . ?
C49 C50 C51 115.4(6) . . ?
C49 C50 H46B 108.2 . . ?
C51 C50 H46B 108.6 . . ?
C49 C50 H47A 108.3 . . ?
C51 C50 H47A 108.6 . . ?
H46B C50 H47A 107.4 . . ?
C52 C51 C50 116.6(7) . . ?
C52 C51 H48B 108.5 . . ?
C50 C51 H48B 107.9 . . ?
C52 C51 H49A 108.2 . . ?
C50 C51 H49A 108.0 . . ?
H48B C51 H49A 107.3 . . ?
C51 C52 H50B 109.1 . . ?
C51 C52 H51C 108.8 . . ?
H50B C52 H51C 109.6 . . ?
C51 C52 H52A 109.3 . . ?
H50B C52 H52A 110.3 . . ?
H51C C52 H52A 109.7 . . ?

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
C18 C1 C2 C3 -0.3(5) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C3 C4 C5 C18 0.1(5) . . . . ?
C3 C4 C5 C6 179.7(3) . . . . ?
C4 C5 C6 C17 -178.8(3) . . . . ?
C18 C5 C6 C17 0.9(3) . . . . ?
C4 C5 C6 S4 0.5(5) . . . . ?
C18 C5 C6 S4 -179.8(2) . . . . ?
C7 S4 C6 C17 1.6(2) . . . . ?
C7 S4 C6 C5 -177.7(3) . . . . ?
C6 S4 C7 C8 178.2(3) . . . . ?
C6 S4 C7 C16 -2.1(2) . . . . ?
C16 C7 C8 C9 0.9(5) . . . . ?
S4 C7 C8 C9 -179.5(2) . . . . ?
C7 C8 C9 C10 177.9(3) . . . . ?
C7 C8 C9 C14 -1.4(5) . . . . ?
C8 C9 C10 C11 179.9(3) . . . . ?
C14 C9 C10 C11 -0.8(5) . . . . ?
C9 C10 C11 C12 -0.4(5) . . . . ?
C9 C10 C11 C37 177.8(3) . . . . ?
C10 C11 C12 C13 1.0(5) . . . . ?
C37 C11 C12 C13 -177.2(3) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C12 C13 C14 C15 179.1(3) . . . . ?
C12 C13 C14 C9 -0.8(5) . . . . ?
C8 C9 C14 C15 0.7(4) . . . . ?
C10 C9 C14 C15 -178.6(3) . . . . ?
C8 C9 C14 C13 -179.3(3) . . . . ?
C10 C9 C14 C13 1.4(4) . . . . ?
C13 C14 C15 C16 -179.5(3) . . . . ?
C9 C14 C15 C16 0.5(4) . . . . ?
C14 C15 C16 C7 -1.0(4) . . . . ?
C14 C15 C16 C17 177.2(3) . . . . ?
C8 C7 C16 C15 0.3(4) . . . . ?
S4 C7 C16 C15 -179.4(2) . . . . ?
C8 C7 C16 C17 -178.2(3) . . . . ?
S4 C7 C16 C17 2.1(3) . . . . ?
C5 C6 C17 C16 178.7(2) . . . . ?
S4 C6 C17 C16 -0.7(3) . . . . ?
C5 C6 C17 S3 -0.2(3) . . . . ?
S4 C6 C17 S3 -179.67(14) . . . . ?
C15 C16 C17 C6 -179.1(3) . . . . ?
C7 C16 C17 C6 -0.9(3) . . . . ?
C15 C16 C17 S3 -0.5(5) . . . . ?
C7 C16 C17 S3 177.8(2) . . . . ?
C18 S3 C17 C6 -0.4(2) . . . . ?
C18 S3 C17 C16 -179.1(3) . . . . ?
C2 C1 C18 C5 1.1(5) . . . . ?
C2 C1 C18 S3 -178.4(3) . . . . ?
C4 C5 C18 C1 -1.1(4) . . . . ?
C6 C5 C18 C1 179.3(3) . . . . ?
C4 C5 C18 S3 178.6(2) . . . . ?
C6 C5 C18 S3 -1.1(3) . . . . ?
C17 S3 C18 C1 -179.5(3) . . . . ?
C17 S3 C18 C5 0.9(2) . . . . ?
C36 C19 C20 C21 0.5(5) . . . . ?
C19 C20 C21 C22 0.4(6) . . . . ?
C20 C21 C22 C23 -0.5(5) . . . . ?
C21 C22 C23 C36 -0.4(5) . . . . ?
C21 C22 C23 C24 -178.8(3) . . . . ?
C22 C23 C24 C35 177.6(3) . . . . ?
C36 C23 C24 C35 -1.0(3) . . . . ?
C22 C23 C24 S2 -0.3(5) . . . . ?
C36 C23 C24 S2 -178.8(2) . . . . ?
C25 S2 C24 C35 -1.6(2) . . . . ?
C25 S2 C24 C23 176.3(3) . . . . ?
C24 S2 C25 C26 -177.7(3) . . . . ?
C24 S2 C25 C34 1.8(2) . . . . ?
C34 C25 C26 C27 0.1(4) . . . . ?
S2 C25 C26 C27 179.6(2) . . . . ?
C25 C26 C27 C28 -178.5(3) . . . . ?
C25 C26 C27 C32 0.6(4) . . . . ?
C26 C27 C28 C29 179.7(3) . . . . ?
C32 C27 C28 C29 0.5(5) . . . . ?
C27 C28 C29 C30 0.4(5) . . . . ?
C27 C28 C29 C45 -178.1(3) . . . . ?
C28 C29 C30 C31 -1.0(5) . . . . ?
C45 C29 C30 C31 177.5(3) . . . . ?
C29 C30 C31 C32 0.5(5) . . . . ?
C30 C31 C32 C33 -178.9(3) . . . . ?
C30 C31 C32 C27 0.4(5) . . . . ?
C28 C27 C32 C33 178.4(3) . . . . ?
C26 C27 C32 C33 -0.8(4) . . . . ?
C28 C27 C32 C31 -1.0(4) . . . . ?
C26 C27 C32 C31 179.9(3) . . . . ?
C31 C32 C33 C34 179.5(3) . . . . ?
C27 C32 C33 C34 0.2(4) . . . . ?
C32 C33 C34 C35 -177.7(3) . . . . ?
C32 C33 C34 C25 0.5(4) . . . . ?
C26 C25 C34 C33 -0.7(4) . . . . ?
S2 C25 C34 C33 179.8(2) . . . . ?
C26 C25 C34 C35 178.0(3) . . . . ?
S2 C25 C34 C35 -1.6(3) . . . . ?
C23 C24 C35 C34 -177.3(2) . . . . ?
S2 C24 C35 C34 1.0(3) . . . . ?
C23 C24 C35 S1 0.6(3) . . . . ?
S2 C24 C35 S1 178.92(14) . . . . ?
C33 C34 C35 C24 178.8(3) . . . . ?
C25 C34 C35 C24 0.4(3) . . . . ?
C33 C34 C35 S1 1.4(5) . . . . ?
C25 C34 C35 S1 -177.0(2) . . . . ?
C36 S1 C35 C24 -0.1(2) . . . . ?
C36 S1 C35 C34 177.3(3) . . . . ?
C20 C19 C36 C23 -1.3(5) . . . . ?
C20 C19 C36 S1 177.7(3) . . . . ?
C22 C23 C36 C19 1.3(4) . . . . ?
C24 C23 C36 C19 -180.0(3) . . . . ?
C22 C23 C36 S1 -177.9(2) . . . . ?
C24 C23 C36 S1 0.9(3) . . . . ?
C35 S1 C36 C19 -179.6(3) . . . . ?
C35 S1 C36 C23 -0.4(2) . . . . ?
C10 C11 C37 C38 68.3(5) . . . . ?
C12 C11 C37 C38 -113.6(4) . . . . ?
C11 C37 C38 C39 -177.8(3) . . . . ?
C37 C38 C39 C40 174.2(4) . . . . ?
C38 C39 C40 C41 -178.0(4) . . . . ?
C39 C40 C41 C42 179.0(4) . . . . ?
C40 C41 C42 C43 -179.8(5) . . . . ?
C41 C42 C43 C44 -179.2(6) . . . . ?
C28 C29 C45 C46 -66.4(5) . . . . ?
C30 C29 C45 C46 115.2(4) . . . . ?
C29 C45 C46 C47 176.4(4) . . . . ?
C45 C46 C47 C48 -175.3(4) . . . . ?
C46 C47 C48 C49 177.3(4) . . . . ?
C47 C48 C49 C50 -179.3(5) . . . . ?
C48 C49 C50 C51 180.0(5) . . . . ?
C49 C50 C51 C52 179.7(7) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        8-octyl-BTNT
