# Supplementary Information (SI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_js524a
_database_code_depnum_ccdc_archive 'CCDC 2492520'
loop_
_audit_author_name
_audit_author_address
'Richard J. Staples'
;Michigan State University
United States of America
;
_audit_update_record             
;
2025-09-30 deposited with the CCDC.	2025-10-28 downloaded from the CCDC.
;
_audit_creation_date             2024-05-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
staples@chemistry.msu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C2 H6 O S), C6 H6 N12'
_chemical_formula_sum            'C10 H18 N12 O2 S2'
_chemical_formula_weight         402.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         c6h6n12
_chemical_oxdiff_usercomment     JS1031
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.70178(17)
_cell_length_b                   10.3479(3)
_cell_length_c                   11.8168(3)
_cell_angle_alpha                72.911(2)
_cell_angle_beta                 89.9231(19)
_cell_angle_gamma                80.201(2)
_cell_volume                     885.87(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8977
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.1250
_cell_measurement_theta_min      3.9110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.056
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.190
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.119a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             420
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -2 4 0.0330
0 7 2 0.1306
4 2 -4 0.0409
4 0 -5 0.0384
-5 -1 -2 0.0444
1 0 7 0.0082
5 1 -2 0.0307
0 0 -7 0.0223
0 -7 -3 0.1237
-4 -1 5 0.0352

_exptl_crystal_recrystallization_method 'used as received'
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.033
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.7208 -2.0785 4.2544 -0.1310 -0.1407 0.9803
0.2722 6.6654 1.9784 0.6846 0.7262 -0.0613
3.7152 2.1296 -4.2289 0.1365 0.1465 -0.9787
3.7435 -0.0728 -5.0410 -0.0924 -0.0963 -0.9897
-4.8675 -1.0698 -1.6771 -0.5891 0.5541 0.5888
0.5081 0.1133 7.2647 0.5951 -0.5624 0.5695
4.8161 1.0577 -1.9584 0.3106 -0.2908 -0.9046
-0.1365 -0.0316 -7.2993 -0.5624 0.5316 -0.6289
0.0455 -6.5284 -3.3695 -0.7539 -0.6465 -0.1127
-3.7789 -0.5760 4.8598 0.0260 0.0258 0.9980

_exptl_special_details           
;
Data was collected using a Rigaku Synergy S Diffractometer diffractometer equipped 
with an Oxford 800 low-temperature apparatus.  A suitable 
crystal was chosen and mounted on a nylon loop using Paratone oil.  Data  were 
measured based on the Pre-Experiment plugin of CrysAlisPro software.  Cell 
parameters were retrieved using CrysAlisPro software and data reduction was 
performed using the intergration software inside the CrysAlisPro which 
corrects for Lp.  The structure was solved by the direct method using the 
SHELXT program and refined by least squares method on F2, SHELXL,
 incorporated in OLEX2. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14079
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.012
_diffrn_reflns_theta_min         3.919
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00 -20.00   0.50    0.23    --  -91.75  45.00  30.00   64
  2  ω    -47.00 -21.00   0.50    0.23    --  -91.75  45.00  60.00   52
  3  ω    -23.00  26.00   0.50    0.06    --  -47.94  19.00 -30.00   98
  4  ω    -77.00 -51.00   0.50    0.23    --  -91.75  66.00-156.00   52
  5  ω    -66.00  20.00   0.50    0.06    --  -47.94  66.00-156.00  172
  6  ω    -13.00  28.00   0.50    0.06    --   47.94 -19.00  60.00   82
  7  ω    -16.00  13.00   0.50    0.06    --   47.94 -66.00  68.00   58
  8  ω    123.00 152.00   0.50    0.23    --  113.25 125.00  60.00   58
  9  ω    -21.00  12.00   0.50    0.06    --   47.94 -37.00 -30.00   66
 10  ω     36.00  94.00   0.50    0.06    --   47.94-125.00 -60.00  116
 11  ω     48.00  74.00   0.50    0.23    --  113.25-125.00-180.00   52
 12  ω     52.00  78.00   0.50    0.23    --  113.25-125.00-120.00   52
 13  ω     42.00 104.00   0.50    0.23    --  113.25 -94.00-150.00  124
 14  ω     53.00 102.00   0.50    0.23    --  113.25 -94.00 -60.00   98
 15  ω     74.00 100.00   0.50    0.23    --  113.25 -94.00   0.00   52
 16  ω     42.00  68.00   0.50    0.23    --  113.25 -94.00   0.00   52
 17  ω     57.00 103.00   0.50    0.23    --  113.25 -94.00  30.00   92
 18  ω     44.00 104.00   0.50    0.23    --  113.25 -94.00  53.61  120
 19  ω     61.00 102.00   0.50    0.23    --  113.25 -94.00  90.00   82
 20  ω     74.00  99.00   0.50    0.23    --  113.25 -94.00 150.00   50
 21  ω     42.00  67.00   0.50    0.23    --  113.25 -94.00 -30.00   50
 22  ω     61.00 103.00   0.50    0.23    --  113.25 -94.00 -90.00   84
 23  ω     75.00 100.00   0.50    0.23    --  113.25 -94.00-120.00   50
 24  ω     51.00 103.00   0.50    0.23    --  113.25 -94.00-180.00  104
 25  ω     43.00  69.00   0.50    0.23    --  113.25 -94.00-120.00   52
 26  ω     75.00 100.00   0.50    0.23    --  113.25 -94.00 120.00   50
 27  ω     56.00 108.00   0.50    0.23    --  113.25 -81.00 160.48  104
 28  ω    113.00 138.00   0.50    0.23    --  113.25 -82.00  -4.99   50
 29  ω    102.00 127.00   0.50    0.23    --  113.25 -81.00-104.95   50
 30  ω     43.00  69.00   0.50    0.23    --  113.25 -77.00-180.00   52
 31  ω     75.00 100.00   0.50    0.23    --  113.25 -77.00-180.00   50
 32  ω     58.00 100.00   0.50    0.23    --  113.25 -77.00-120.00   84
 33  ω     44.00  99.00   0.50    0.23    --  113.25 -77.00 -30.00  110
 34  ω     51.00  77.00   0.50    0.23    --  113.25 -77.00   0.00   52
 35  ω     45.00  72.00   0.50    0.23    --  113.25 -66.00  68.00   54
 36  ω     50.00  75.00   0.50    0.23    --  113.25 -77.00  90.00   50
 37  ω     43.00  68.00   0.50    0.23    --  113.25 -61.00  90.00   50
 38  ω     42.00  67.00   0.50    0.23    --  113.25 -61.00   0.00   50
 39  ω     43.00  68.00   0.50    0.23    --  113.25 -61.00-120.00   50
 40  ω     43.00  69.00   0.50    0.23    --  113.25 -61.00-150.00   52
 41  ω    147.00 177.00   0.50    0.23    --  113.25  15.00-150.00   60
 42  ω    119.00 160.00   0.50    0.23    --  113.25  77.00-150.00   82
 43  ω    140.00 165.00   0.50    0.23    --  113.25  77.00-120.00   50
 44  ω    148.00 176.00   0.50    0.23    --  113.25  77.00 -90.00   56
 45  ω    111.00 136.00   0.50    0.23    --  113.25  77.00   0.00   50
 46  ω    139.00 164.00   0.50    0.23    --  113.25  77.00   0.00   50
 47  ω    153.00 178.00   0.50    0.23    --  113.25  77.00  60.00   50
 48  ω    106.00 172.00   0.50    0.23    --  113.25  61.00 150.00  132
 49  ω    112.00 138.00   0.50    0.23    --  113.25  77.00  30.00   52
 50  ω    144.00 177.00   0.50    0.23    --  113.25  45.00  90.00   66
 51  ω    135.00 160.00   0.50    0.23    --  113.25  45.00 120.00   50
 52  ω    101.00 138.00   0.50    0.23    --  113.25  45.00  90.00   74
 53  ω    145.00 171.00   0.50    0.23    --  113.25  45.00  60.00   52
 54  ω    144.00 176.00   0.50    0.23    --  113.25  45.00   0.00   64
 55  ω    109.00 135.00   0.50    0.23    --  113.25  45.00   0.00   52
 56  ω    102.00 132.00   0.50    0.23    --  113.25  45.00 120.00   60
 57  ω    111.00 162.00   0.50    0.23    --  113.25  61.00 -90.00  102
 58  ω    101.00 148.00   0.50    0.23    --  113.25  15.00   0.00   94
 59  ω    106.00 142.00   0.50    0.23    --  113.25  30.00 -90.00   72
 60  ω    101.00 144.00   0.50    0.23    --  113.25  15.00-150.00   86
 61  ω    146.00 174.00   0.50    0.23    --  113.25  66.00-156.00   56
 62  ω     51.00 118.00   0.50    0.06    --   47.94  66.00-156.00  134
 63  ω   -110.00 -31.00   0.50    0.06    --  -47.94 -66.00  68.00  158
 64  ω   -142.00-117.00   0.50    0.23    --  -91.75 -66.00  68.00   50
 65  ω   -160.00-135.00   0.50    0.23    --  -91.75 -77.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0781395000
_diffrn_orient_matrix_UB_12      0.0771890000
_diffrn_orient_matrix_UB_13      0.0752494000
_diffrn_orient_matrix_UB_21      -0.1189626000
_diffrn_orient_matrix_UB_22      0.1349449000
_diffrn_orient_matrix_UB_23      -0.0711943000
_diffrn_orient_matrix_UB_31      -0.1451086000
_diffrn_orient_matrix_UB_32      -0.0296836000
_diffrn_orient_matrix_UB_33      0.0890027000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3553
_reflns_number_total             3815
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.43.119a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3815
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.062
_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)+(0.0634P)²+0.2355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1043
_refine_special_details          
;
The structure was refined by Least Squares SHELXL incorporated 
in Olex2 software program. All non-hydrogen atoms were refined anisotropically. 
Hydrogen atom positions were calculated geometrically and refined using the 
riding model, except for the hydrogen atom on the non-carbon atom(s) which were found 
by difference Fourier methods and refined isotropically when data permits.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: S1(0.5) S1A(0.5) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C7A(0.5)
 H7AA(0.5) H7AB(0.5) H7AC(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) C8A(0.5)
 H8AA(0.5) H8AB(0.5) H8AC(0.5)
3.a Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C7A(H7AA,H7AB,H7AC), C8(H8A,H8B,H8C), C8A(H8AA,H8AB,H8AC),
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
S1 S 0.14023(10) 0.16781(7) 0.05644(6) 0.02021(16) Uani 0.5 1 d . . P A 1
S1A S 0.25803(11) 0.15668(7) 0.04402(6) 0.02341(17) Uani 0.5 1 d . . P A 2
O1 O 0.23401(16) 0.14130(11) 0.17224(9) 0.0282(2) Uani 1 1 d . . . . .
C7 C 0.1588(14) 0.3292(11) -0.0312(9) 0.034(2) Uani 0.5 1 d . . P A 1
H7A H 0.180589 0.326905 -0.112353 0.052 Uiso 0.5 1 calc R U P A 1
H7B H 0.257191 0.359699 0.000005 0.052 Uiso 0.5 1 calc R U P A 1
H7C H 0.049150 0.393146 -0.031226 0.052 Uiso 0.5 1 calc R U P A 1
C7A C 0.1274(15) 0.3500(11) -0.0198(8) 0.037(2) Uani 0.5 1 d . . P A 2
H7AA H 0.209165 0.414023 -0.024082 0.055 Uiso 0.5 1 calc R U P A 2
H7AB H 0.033092 0.366470 0.032630 0.055 Uiso 0.5 1 calc R U P A 2
H7AC H 0.076169 0.363995 -0.099319 0.055 Uiso 0.5 1 calc R U P A 2
C8 C 0.2926(4) 0.1051(3) -0.0375(3) 0.0276(6) Uani 0.5 1 d . . P A 1
H8A H 0.401821 0.141535 -0.036370 0.041 Uiso 0.5 1 calc R U P A 1
H8B H 0.240774 0.134881 -0.118687 0.041 Uiso 0.5 1 calc R U P A 1
H8C H 0.318884 0.004516 -0.008949 0.041 Uiso 0.5 1 calc R U P A 1
C8A C 0.1015(5) 0.0787(3) -0.0101(3) 0.0326(7) Uani 0.5 1 d . . P A 2
H8AA H 0.130866 -0.021247 0.024406 0.049 Uiso 0.5 1 calc R U P A 2
H8AB H 0.103787 0.102448 -0.096612 0.049 Uiso 0.5 1 calc R U P A 2
H8AC H -0.016607 0.111953 0.012143 0.049 Uiso 0.5 1 calc R U P A 2
S2 S 0.18793(4) 0.73773(3) 0.75452(3) 0.02032(12) Uani 1 1 d . . . . .
O2 O 0.27099(15) 0.64955(11) 0.67898(10) 0.0270(2) Uani 1 1 d . . . . .
C9 C 0.1038(2) 0.90049(16) 0.65118(15) 0.0317(3) Uani 1 1 d . . . . .
H9A H 0.197626 0.932732 0.600124 0.048 Uiso 1 1 calc R U . . .
H9B H 0.061204 0.966617 0.694123 0.048 Uiso 1 1 calc R U . . .
H9C H 0.006178 0.891720 0.602422 0.048 Uiso 1 1 calc R U . . .
C10 C 0.3703(2) 0.7819(2) 0.81826(15) 0.0332(4) Uani 1 1 d . . . . .
H10A H 0.439352 0.699063 0.873417 0.050 Uiso 1 1 calc R U . . .
H10B H 0.326873 0.848008 0.861085 0.050 Uiso 1 1 calc R U . . .
H10C H 0.444913 0.823050 0.755347 0.050 Uiso 1 1 calc R U . . .
N1 N 0.39397(15) 0.19666(12) 0.46398(10) 0.0183(2) Uani 1 1 d . . . . .
N2 N 0.35060(15) 0.41481(11) 0.56012(10) 0.0175(2) Uani 1 1 d . . . . .
N3 N 0.20324(17) 0.33012(13) 0.30545(11) 0.0223(3) Uani 1 1 d . . . . .
H3A H 0.221(3) 0.269(2) 0.2721(18) 0.028(5) Uiso 1 1 d . . . . .
H3B H 0.143(3) 0.409(3) 0.2654(19) 0.032(5) Uiso 1 1 d . . . . .
N4 N 0.58431(17) 0.06536(12) 0.62141(11) 0.0215(3) Uani 1 1 d . . . . .
H4A H 0.586(3) -0.004(2) 0.5935(18) 0.025(5) Uiso 1 1 d . . . . .
H4B H 0.639(3) 0.051(2) 0.6875(19) 0.027(5) Uiso 1 1 d . . . . .
N5 N 0.12668(15) 0.65738(12) 0.46169(11) 0.0189(2) Uani 1 1 d . . . . .
H5 H 0.170(3) 0.656(2) 0.524(2) 0.028(5) Uiso 1 1 d . . . . .
N6 N 0.00966(16) 0.76431(12) 0.39508(11) 0.0222(3) Uani 1 1 d . . . . .
N7 N -0.03596(16) 0.73079(13) 0.30364(11) 0.0230(3) Uani 1 1 d . . . . .
N8 N 0.04910(16) 0.60164(12) 0.30874(11) 0.0208(2) Uani 1 1 d . . . . .
N9 N 0.50388(16) 0.40433(13) 0.76935(11) 0.0202(2) Uani 1 1 d . . . . .
H9 H 0.437(3) 0.479(3) 0.741(2) 0.037(6) Uiso 1 1 d . . . . .
N10 N 0.59660(17) 0.37367(13) 0.87288(11) 0.0241(3) Uani 1 1 d . . . . .
N11 N 0.68396(17) 0.25041(13) 0.89181(11) 0.0246(3) Uani 1 1 d . . . . .
N12 N 0.65080(16) 0.19779(13) 0.80219(11) 0.0219(2) Uani 1 1 d . . . . .
C1 C 0.28876(17) 0.31648(14) 0.40825(12) 0.0177(3) Uani 1 1 d . . . . .
C2 C 0.26643(17) 0.42716(13) 0.45896(12) 0.0172(3) Uani 1 1 d . . . . .
C3 C 0.45594(17) 0.29733(13) 0.61553(12) 0.0171(3) Uani 1 1 d . . . . .
C4 C 0.47868(17) 0.18454(13) 0.56705(12) 0.0171(3) Uani 1 1 d . . . . .
C5 C 0.14932(17) 0.55831(14) 0.40803(12) 0.0180(3) Uani 1 1 d . . . . .
C6 C 0.53767(17) 0.29590(14) 0.72679(12) 0.0179(3) Uani 1 1 d . . . . .


_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 O1 1.4779(12) . ?
S1 C7 1.716(11) . ?
S1 C8 1.786(3) . ?
S1A O1 1.4910(13) . ?
S1A C7A 2.003(10) . ?
S1A C8A 1.774(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
S2 O2 1.5222(11) . ?
S2 C9 1.7804(16) . ?
S2 C10 1.7812(16) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N1 C1 1.3443(18) . ?
N1 C4 1.3451(18) . ?
N2 C2 1.3227(18) . ?
N2 C3 1.3277(17) . ?
N3 H3A 0.83(2) . ?
N3 H3B 0.87(2) . ?
N3 C1 1.3413(18) . ?
N4 H4A 0.87(2) . ?
N4 H4B 0.85(2) . ?
N4 C4 1.3379(18) . ?
N5 H5 0.81(2) . ?
N5 N6 1.3442(16) . ?
N5 C5 1.3433(17) . ?
N6 N7 1.2939(18) . ?
N7 N8 1.3688(17) . ?
N8 C5 1.3225(18) . ?
N9 H9 0.83(3) . ?
N9 N10 1.3433(17) . ?
N9 C6 1.3460(17) . ?
N10 N11 1.2924(18) . ?
N11 N12 1.3675(17) . ?
N12 C6 1.3241(18) . ?
C1 C2 1.4270(18) . ?
C2 C5 1.4568(18) . ?
C3 C4 1.4297(18) . ?
C3 C6 1.4535(18) . ?

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
O1 S1 C7 108.8(3) . . ?
O1 S1 C8 107.60(12) . . ?
C7 S1 C8 86.2(4) . . ?
O1 S1A C7A 97.5(3) . . ?
O1 S1A C8A 109.67(14) . . ?
C8A S1A C7A 96.2(4) . . ?
S1 C7 H7A 109.5 . . ?
S1 C7 H7B 109.5 . . ?
S1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S1A C7A H7AA 109.5 . . ?
S1A C7A H7AB 109.5 . . ?
S1A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
S1 C8 H8A 109.5 . . ?
S1 C8 H8B 109.5 . . ?
S1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
S1A C8A H8AA 109.5 . . ?
S1A C8A H8AB 109.5 . . ?
S1A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
O2 S2 C9 104.79(7) . . ?
O2 S2 C10 104.58(7) . . ?
C9 S2 C10 99.10(9) . . ?
S2 C9 H9A 109.5 . . ?
S2 C9 H9B 109.5 . . ?
S2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S2 C10 H10A 109.5 . . ?
S2 C10 H10B 109.5 . . ?
S2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 N1 C4 118.59(11) . . ?
C2 N2 C3 119.41(12) . . ?
H3A N3 H3B 117(2) . . ?
C1 N3 H3A 121.6(15) . . ?
C1 N3 H3B 120.0(15) . . ?
H4A N4 H4B 118(2) . . ?
C4 N4 H4A 118.8(13) . . ?
C4 N4 H4B 122.6(15) . . ?
N6 N5 H5 123.2(16) . . ?
C5 N5 H5 128.4(16) . . ?
C5 N5 N6 108.43(12) . . ?
N7 N6 N5 106.75(11) . . ?
N6 N7 N8 110.72(11) . . ?
C5 N8 N7 105.46(11) . . ?
N10 N9 H9 122.3(16) . . ?
N10 N9 C6 108.72(12) . . ?
C6 N9 H9 129.0(16) . . ?
N11 N10 N9 106.37(11) . . ?
N10 N11 N12 111.20(12) . . ?
C6 N12 N11 105.31(11) . . ?
N1 C1 C2 120.26(12) . . ?
N3 C1 N1 119.29(12) . . ?
N3 C1 C2 120.44(12) . . ?
N2 C2 C1 120.87(12) . . ?
N2 C2 C5 114.89(12) . . ?
C1 C2 C5 124.22(12) . . ?
N2 C3 C4 120.66(12) . . ?
N2 C3 C6 114.06(12) . . ?
C4 C3 C6 125.26(12) . . ?
N1 C4 C3 120.20(12) . . ?
N4 C4 N1 118.20(12) . . ?
N4 C4 C3 121.61(12) . . ?
N5 C5 C2 122.11(12) . . ?
N8 C5 N5 108.64(12) . . ?
N8 C5 C2 129.24(12) . . ?
N9 C6 C3 121.87(12) . . ?
N12 C6 N9 108.40(12) . . ?
N12 C6 C3 129.73(12) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3A O1 0.83(2) 2.01(2) 2.8285(16) 171(2) . yes
N3 H3B N8 0.87(2) 2.20(2) 2.8695(17) 133.3(19) . yes
N4 H4B O1 0.85(2) 2.25(2) 2.8988(16) 133.4(19) 2_656 yes
N4 H4B N12 0.85(2) 2.33(2) 2.9439(17) 129.7(18) . yes
N5 H5 O2 0.81(2) 1.97(2) 2.7730(17) 178(2) . yes
N9 H9 O2 0.83(3) 1.94(3) 2.7677(16) 177(2) . yes

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
N1 C1 C2 N2 1.1(2) . . . . ?
N1 C1 C2 C5 -177.10(12) . . . . ?
N2 C2 C5 N5 -1.33(19) . . . . ?
N2 C2 C5 N8 179.62(13) . . . . ?
N2 C3 C4 N1 0.4(2) . . . . ?
N2 C3 C4 N4 179.93(12) . . . . ?
N2 C3 C6 N9 1.56(19) . . . . ?
N2 C3 C6 N12 -178.54(13) . . . . ?
N3 C1 C2 N2 -179.80(12) . . . . ?
N3 C1 C2 C5 2.0(2) . . . . ?
N5 N6 N7 N8 0.30(15) . . . . ?
N6 N5 C5 N8 0.28(15) . . . . ?
N6 N5 C5 C2 -178.95(12) . . . . ?
N6 N7 N8 C5 -0.14(15) . . . . ?
N7 N8 C5 N5 -0.09(15) . . . . ?
N7 N8 C5 C2 179.06(13) . . . . ?
N9 N10 N11 N12 -0.08(16) . . . . ?
N10 N9 C6 N12 -0.17(16) . . . . ?
N10 N9 C6 C3 179.75(12) . . . . ?
N10 N11 N12 C6 -0.03(16) . . . . ?
N11 N12 C6 N9 0.12(15) . . . . ?
N11 N12 C6 C3 -179.79(13) . . . . ?
C1 N1 C4 N4 -179.43(12) . . . . ?
C1 N1 C4 C3 0.13(19) . . . . ?
C1 C2 C5 N5 177.00(12) . . . . ?
C1 C2 C5 N8 -2.1(2) . . . . ?
C2 N2 C3 C4 -0.13(19) . . . . ?
C2 N2 C3 C6 -178.79(11) . . . . ?
C3 N2 C2 C1 -0.61(19) . . . . ?
C3 N2 C2 C5 177.78(12) . . . . ?
C4 N1 C1 N3 -179.93(12) . . . . ?
C4 N1 C1 C2 -0.85(19) . . . . ?
C4 C3 C6 N9 -177.03(13) . . . . ?
C4 C3 C6 N12 2.9(2) . . . . ?
C5 N5 N6 N7 -0.35(15) . . . . ?
C6 N9 N10 N11 0.15(16) . . . . ?
C6 C3 C4 N1 178.89(12) . . . . ?
C6 C3 C4 N4 -1.6(2) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a nylon loop with paratone oil'
_olex2_submission_original_sample_id JS1031
_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 1.412
_oxdiff_exptl_absorpt_empirical_full_min 0.563
