# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_aiba-005b
_database_code_depnum_ccdc_archive 'CCDC 2098390'
loop_
_audit_author_name
_audit_author_address
'Take-aki Koizumi'
;Shizuoka Institute of Science and Technology
Japan
;
_audit_update_record             
;
2021-07-22 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
_audit_creation_date             2021-07-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H52 N2 O2 S3'
_chemical_formula_sum            'C30 H52 N2 O2 S3'
_chemical_formula_weight         568.91
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C15H15NO2S3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   24.3882(13)
_cell_length_b                   24.3882(13)
_cell_length_c                   6.6885(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3445.2(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    4357
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      73.8180
_cell_measurement_theta_min      4.1490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.823
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            10229
_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.345
_diffrn_reflns_theta_min         3.625
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  37.00   0.50    0.12    --  -41.80  28.00 113.00  124
  2  ω    -37.00  36.00   0.50    0.12    --  -41.80  37.00-120.00  146
  3  ω   -104.00 -79.00   0.50    0.48    -- -102.00  99.00 -63.00   50
  4  ω   -166.00-104.00   0.50    0.48    -- -102.00 -28.00 -48.00  124
  5  ω     35.00  67.00   0.50    0.48    --  106.13 -61.00  90.00   64
  6  ω     42.00  86.00   0.50    0.48    --  106.13 -94.00  30.00   88
  7  ω     38.00  73.00   0.50    0.48    --  106.13 -61.00  60.00   70
  8  ω     32.00  66.00   0.50    0.48    --  106.13 -61.00 120.00   68
  9  ω     33.00  62.00   0.50    0.48    --  106.13 -61.00 -90.00   58
 10  ω     43.00  73.00   0.50    0.48    --  106.13 -61.00-150.00   60
 11  ω     42.00  70.00   0.50    0.48    --  106.13 -61.00-120.00   56
 12  ω     32.00  68.00   0.50    0.48    --  106.13 -61.00-180.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0496587000
_diffrn_orient_matrix_UB_12      0.0174375000
_diffrn_orient_matrix_UB_13      -0.0695639000
_diffrn_orient_matrix_UB_21      -0.0468059000
_diffrn_orient_matrix_UB_22      -0.0702020000
_diffrn_orient_matrix_UB_23      -0.0452062000
_diffrn_orient_matrix_UB_31      -0.0259097000
_diffrn_orient_matrix_UB_32      -0.0090370000
_diffrn_orient_matrix_UB_33      0.2145973000
_diffrn_oxdiff_digest_frames     
;
01f13e5c0680127219b32dad7999c42be900099e0ea
;
_diffrn_oxdiff_digest_hkl        
;
01cc81682c9bef5830e499775367ec897bd74a
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.695
_reflns_Friedel_fraction_full    0.822
_reflns_Friedel_fraction_max     0.768
_reflns_number_gt                3784
_reflns_number_total             4162
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 1433 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.034(15)
_refine_ls_extinction_coef       0.0003(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         4162
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0699P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1101
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C11(H11A,H11B), C2(H2A,H2B), C15(H15A,
 H15B), C12(H12A,H12B), C2AA(H2AA,H2AB), C10(H10A,H10B), C9(H9A,H9B), C8(H8A,
 H8B), C14(H14A,H14B)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.55854(4) 1.000000 -0.166667 0.0370(2) Uani 1 2 d S T P . .
S1 S 0.49633(3) 0.97043(3) 0.07256(8) 0.03593(19) Uani 1 1 d . . . . .
O1 O 0.32348(11) 0.69542(10) 0.0397(3) 0.0415(5) Uani 1 1 d . . . . .
H1 H 0.319479 0.671926 0.133112 0.062 Uiso 1 1 calc GR . . . .
N1 N 0.44936(12) 0.89149(11) 0.0483(3) 0.0362(5) Uani 1 1 d . . . . .
C1 C 0.38049(15) 0.86977(15) 0.0069(4) 0.0388(6) Uani 1 1 d . . . . .
C5 C 0.46922(15) 0.85326(14) 0.1762(3) 0.0359(6) Uani 1 1 d . . . . .
C4 C 0.42822(15) 0.78316(14) 0.1185(3) 0.0351(6) Uani 1 1 d . . . . .
H4A H 0.442465 0.776568 -0.010037 0.042 Uiso 1 1 calc R . . . .
H4B H 0.434896 0.757675 0.216146 0.042 Uiso 1 1 calc R . . . .
C6 C 0.37658(15) 0.90440(15) -0.1789(4) 0.0384(6) Uani 1 1 d . . . . .
H6A H 0.403589 0.949621 -0.159365 0.046 Uiso 1 1 calc R . . . .
H6B H 0.392709 0.892269 -0.292986 0.046 Uiso 1 1 calc R . . . .
C7 C 0.30963(18) 0.89048(18) -0.2256(4) 0.0490(8) Uani 1 1 d . . . . .
H7A H 0.283134 0.845876 -0.256505 0.059 Uiso 1 1 calc R . . . .
H7B H 0.310552 0.914604 -0.342115 0.059 Uiso 1 1 calc R . . . .
C11 C 0.53844(16) 0.87386(16) 0.1319(4) 0.0409(7) Uani 1 1 d . . . . .
H11A H 0.563974 0.919320 0.149734 0.049 Uiso 1 1 calc R . . . .
H11B H 0.542091 0.864501 -0.006776 0.049 Uiso 1 1 calc R . . . .
C2 C 0.34635(16) 0.79863(15) -0.0430(4) 0.0394(6) Uani 1 1 d . . . . .
H2A H 0.301220 0.783065 -0.051250 0.047 Uiso 1 1 calc R . . . .
H2B H 0.360338 0.793109 -0.173367 0.047 Uiso 1 1 calc R . . . .
C15 C 0.46257(16) 0.86310(15) 0.4018(3) 0.0403(7) Uani 1 1 d . . . . .
H15A H 0.483109 0.908172 0.428666 0.048 Uiso 1 1 calc R . . . .
H15B H 0.417990 0.844951 0.433295 0.048 Uiso 1 1 calc R . . . .
C12 C 0.56489(18) 0.84138(17) 0.2654(4) 0.0476(7) Uani 1 1 d . . . . .
H12A H 0.541752 0.796090 0.241467 0.057 Uiso 1 1 calc R . . . .
H12B H 0.609052 0.857105 0.233070 0.057 Uiso 1 1 calc R . . . .
C3 C 0.35753(16) 0.75974(15) 0.1055(4) 0.0415(7) Uani 1 1 d . . . . .
H3 H 0.341785 0.763340 0.236784 0.050 Uiso 1 1 calc R . . . .
C2AA C 0.55877(19) 0.85470(18) 0.4858(4) 0.0517(8) Uani 1 1 d . . . . .
H2AA H 0.574000 0.832585 0.569273 0.062 Uiso 1 1 calc R . . . .
H2AB H 0.584953 0.899696 0.511445 0.062 Uiso 1 1 calc R . . . .
C10 C 0.34897(16) 0.88431(16) 0.1843(4) 0.0441(7) Uani 1 1 d . . . . .
H10A H 0.347377 0.858898 0.298067 0.053 Uiso 1 1 calc R . . . .
H10B H 0.375247 0.928458 0.221110 0.053 Uiso 1 1 calc R . . . .
C9 C 0.28194(19) 0.8714(2) 0.1407(5) 0.0546(9) Uani 1 1 d . . . . .
H9A H 0.266589 0.884731 0.254007 0.066 Uiso 1 1 calc R . . . .
H9B H 0.253864 0.826377 0.121486 0.066 Uiso 1 1 calc R . . . .
C8 C 0.2813(2) 0.9076(2) -0.0489(5) 0.0575(9) Uani 1 1 d . . . . .
H8A H 0.238086 0.896581 -0.079860 0.069 Uiso 1 1 calc R . . . .
H8B H 0.305569 0.952820 -0.024747 0.069 Uiso 1 1 calc R . . . .
C14 C 0.49094(18) 0.83366(17) 0.5402(4) 0.0481(8) Uani 1 1 d . . . . .
H14A H 0.489243 0.845753 0.677189 0.058 Uiso 1 1 calc R . . . .
H14B H 0.465840 0.787887 0.531491 0.058 Uiso 1 1 calc R . . . .


_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
S2 S1 2.0707(8) 5_674 ?
S2 S1 2.0707(8) . ?
S1 N1 1.685(2) . ?
O1 H1 0.8200 . ?
O1 C3 1.429(4) . ?
N1 C1 1.513(4) . ?
N1 C5 1.512(4) . ?
C1 C6 1.532(4) . ?
C1 C2 1.539(4) . ?
C1 C10 1.548(4) . ?
C5 C4 1.537(4) . ?
C5 C11 1.530(5) . ?
C5 C15 1.549(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.524(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.525(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.529(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.533(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.489(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.532(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C2AA 1.533(4) . ?
C3 H3 0.9800 . ?
C2AA H2AA 0.9700 . ?
C2AA H2AB 0.9700 . ?
C2AA C14 1.511(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.531(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.549(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?

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
S1 S2 S1 112.09(6) 5_674 . ?
N1 S1 S2 106.53(8) . . ?
C3 O1 H1 109.5 . . ?
C1 N1 S1 114.8(2) . . ?
C5 N1 S1 113.93(19) . . ?
C5 N1 C1 122.0(2) . . ?
N1 C1 C6 108.6(2) . . ?
N1 C1 C2 108.3(3) . . ?
N1 C1 C10 111.8(2) . . ?
C6 C1 C2 107.3(2) . . ?
C6 C1 C10 108.7(3) . . ?
C2 C1 C10 111.9(2) . . ?
N1 C5 C4 108.2(2) . . ?
N1 C5 C11 109.2(2) . . ?
N1 C5 C15 111.4(2) . . ?
C4 C5 C15 110.9(2) . . ?
C11 C5 C4 108.3(2) . . ?
C11 C5 C15 108.7(2) . . ?
C5 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C3 C4 C5 114.6(2) . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
C1 C6 H6A 108.9 . . ?
C1 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 C1 113.5(3) . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C6 C7 C8 111.2(3) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C5 C11 H11A 108.9 . . ?
C5 C11 H11B 108.9 . . ?
C5 C11 C12 113.4(2) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 C1 113.9(2) . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C5 C15 H15A 108.7 . . ?
C5 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C14 C15 C5 114.1(3) . . ?
C14 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C2AA C12 C11 109.9(3) . . ?
C2AA C12 H12A 109.7 . . ?
C2AA C12 H12B 109.7 . . ?
O1 C3 C4 110.9(3) . . ?
O1 C3 C2 107.6(2) . . ?
O1 C3 H3 109.6 . . ?
C4 C3 H3 109.6 . . ?
C2 C3 C4 109.4(3) . . ?
C2 C3 H3 109.6 . . ?
C12 C2AA H2AA 109.3 . . ?
C12 C2AA H2AB 109.3 . . ?
H2AA C2AA H2AB 108.0 . . ?
C14 C2AA C12 111.4(3) . . ?
C14 C2AA H2AA 109.3 . . ?
C14 C2AA H2AB 109.3 . . ?
C1 C10 H10A 108.7 . . ?
C1 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C9 C10 C1 114.1(3) . . ?
C9 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 C8 110.7(3) . . ?
H9A C9 H9B 108.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C7 C8 C9 110.0(3) . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C2AA C14 C15 111.7(3) . . ?
C2AA C14 H14A 109.3 . . ?
C2AA C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?

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
S2 S1 N1 C1 -113.94(16) . . . . ?
S2 S1 N1 C5 98.64(17) . . . . ?
S1 N1 C1 C6 55.2(3) . . . . ?
S1 N1 C1 C2 171.43(16) . . . . ?
S1 N1 C1 C10 -64.8(3) . . . . ?
S1 N1 C5 C4 -172.46(17) . . . . ?
S1 N1 C5 C11 -54.8(3) . . . . ?
S1 N1 C5 C15 65.4(3) . . . . ?
N1 C1 C6 C7 -175.2(2) . . . . ?
N1 C1 C2 C3 50.6(3) . . . . ?
N1 C1 C10 C9 172.3(3) . . . . ?
N1 C5 C4 C3 -47.6(3) . . . . ?
N1 C5 C11 C12 175.7(2) . . . . ?
N1 C5 C15 C14 -171.4(3) . . . . ?
C1 N1 C5 C4 42.7(3) . . . . ?
C1 N1 C5 C11 160.4(2) . . . . ?
C1 N1 C5 C15 -79.4(3) . . . . ?
C1 C6 C7 C8 57.5(4) . . . . ?
C1 C2 C3 O1 -179.7(2) . . . . ?
C1 C2 C3 C4 -59.1(3) . . . . ?
C1 C10 C9 C8 -54.7(4) . . . . ?
C5 N1 C1 C6 -160.3(2) . . . . ?
C5 N1 C1 C2 -44.0(3) . . . . ?
C5 N1 C1 C10 79.8(3) . . . . ?
C5 C4 C3 O1 176.55(18) . . . . ?
C5 C4 C3 C2 58.0(3) . . . . ?
C5 C11 C12 C2AA -57.8(4) . . . . ?
C5 C15 C14 C2AA 52.6(4) . . . . ?
C4 C5 C11 C12 -66.6(3) . . . . ?
C4 C5 C15 C14 67.9(3) . . . . ?
C6 C1 C2 C3 167.7(3) . . . . ?
C6 C1 C10 C9 52.4(4) . . . . ?
C6 C7 C8 C9 -56.8(4) . . . . ?
C11 C5 C4 C3 -165.9(2) . . . . ?
C11 C5 C15 C14 -51.0(3) . . . . ?
C11 C12 C2AA C14 56.7(4) . . . . ?
C2 C1 C6 C7 67.9(3) . . . . ?
C2 C1 C10 C9 -65.9(4) . . . . ?
C15 C5 C4 C3 74.9(3) . . . . ?
C15 C5 C11 C12 53.9(3) . . . . ?
C12 C2AA C14 C15 -54.5(4) . . . . ?
C10 C1 C6 C7 -53.3(3) . . . . ?
C10 C1 C2 C3 -73.1(3) . . . . ?
C10 C9 C8 C7 55.3(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.138 1381.9 44.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.424
_oxdiff_exptl_absorpt_empirical_full_min 0.652
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform-hexane'
