# Supplementary Information (SI) for Journal of Materials Chemistry C.
# 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_04106
_database_code_depnum_ccdc_archive 'CCDC 2415534'
loop_
_audit_author_name
_audit_author_address
'Josefina Perles '
;University Autonoma of Madrid
Spain
;
_audit_update_record             
;
2025-01-08 deposited with the CCDC.	2025-04-27 downloaded from the CCDC.
;
_audit_creation_date             2024-04-25
_audit_creation_method           
;
Olex2 1.5-ac6-012
(compiled 2023.08.24 svn.re1ec1418 for Rigaku Oxford Diffraction, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'BTD-ESTER RT'
_chemical_formula_moiety         'C18 H12 N2 O4 S3'
_chemical_formula_sum            'C18 H12 N2 O4 S3'
_chemical_formula_weight         416.48
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C36H29N4O8S6
_chemical_oxdiff_usercomment     'BTD-ESTER 296K'
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   20.8691(2)
_cell_length_b                   5.97830(10)
_cell_length_c                   29.7549(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3712.27(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15429
_cell_measurement_temperature    296.00(10)
_cell_measurement_theta_max      68.1280
_cell_measurement_theta_min      2.9740
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.592
_exptl_absorpt_coefficient_mu    3.900
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.120a (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            'clear intense yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   intense
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1712
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -2 0.0609
0 -2 1 0.0309
0 2 1 0.0210
0 2 -1 0.0186
0 0 1 0.0177
0 0 -1 0.0130
2 -2 1 0.0656
1 -2 1 0.0611
2 1 1 0.0711
1 2 0 0.0656
-1 -1 0 0.0707
-1 -2 0 0.0656
0 -2 -1 0.0272
0 -1 -2 0.0227
0 1 1 0.0202

_exptl_crystal_recrystallization_method 'obtianed from dichloromethane'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.031
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
0.9989 0.0067 -1.9964 -0.0781 -0.2662 -0.0033
0.0004 -2.0029 0.9946 0.0264 0.0105 0.1539
-0.0003 1.9989 1.0038 0.0752 -0.0003 -0.1372
-0.0004 2.0029 -0.9946 -0.0264 -0.0105 -0.1539
0.0000 -0.0020 0.9992 0.0508 0.0051 0.0084
-0.0000 0.0020 -0.9992 -0.0508 -0.0051 -0.0084
1.9983 -1.9973 0.9986 0.0733 -0.5016 0.1807
0.9993 -2.0001 0.9966 0.0498 -0.2456 0.1673
1.9977 1.0040 1.0054 0.1100 -0.5097 -0.0376
0.9986 2.0037 0.0066 0.0479 -0.2614 -0.1322
-0.9988 -1.0032 -0.0043 -0.0357 0.2587 0.0594
-0.9986 -2.0037 -0.0066 -0.0479 0.2614 0.1322
0.0003 -1.9989 -1.0038 -0.0752 0.0003 0.1372
0.0001 -0.9965 -2.0006 -0.1138 -0.0074 0.0560
-0.0001 0.9985 1.0015 0.0630 0.0024 -0.0644

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            35934
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.304
_diffrn_reflns_theta_min         2.970
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -128.00  23.00   0.50    0.17    --  -46.50 -12.00 -99.00  302
  2  ω    -20.00  36.00   0.50    0.17    --  -46.50  12.00  72.00  112
  3  ω   -128.00  23.00   0.50    0.17    --  -46.50 -12.00 -99.00  302
  4  ω   -108.00 -13.00   0.50    1.85    --  -88.50 116.00-130.00  190
  5  ω   -165.00 -72.00   0.50    1.85    --  -88.50-128.00  57.00  186
  6  ω   -170.00 -19.00   0.50    1.85    --  -88.50 -12.00 -99.00  302
  7  ω     29.00 114.00   0.50    1.85    --  105.79-128.00  57.00  170
  8  ω    -44.00  -8.00   0.50    0.17    --   10.00 118.00  70.95   72
  9  ω    -51.00 -14.00   0.50    0.17    --   10.00 127.00 113.22   74
 10  ω    -23.00  36.00   0.50    0.17    --  -46.50  19.00  30.00  118
 11  ω     16.00  41.00   0.50    0.17    --   54.00  89.00  46.84   50
 12  ω     15.00  41.00   0.50    0.17    --   54.00  90.00 166.53   52
 13  ω    -42.00  -7.00   0.50    1.85    --  -88.50  45.00  60.00   70
 14  ω    -41.00 -10.00   0.50    1.85    --  -88.50  45.00  30.00   62
 15  ω   -107.00 -66.00   0.50    1.85    --  -88.50 -12.00 -99.00   82
 16  ω    -32.00  -6.00   0.50    1.85    --  -88.50  30.00   0.00   52
 17  ω    -32.00  -7.00   0.50    1.85    --  -88.50  30.00-120.00   50
 18  ω    -55.00 -19.00   0.50    1.85    --  -88.50 -12.00 -99.00   72
 19  ω   -121.00 -22.00   0.50    1.85    --  -95.50 138.00   5.04  198
 20  ω     44.00 109.00   0.50    1.85    --  105.79-116.00 141.00  130
 21  ω     25.00  50.00   0.50    1.85    --  105.79 -45.00-150.00   50
 22  ω     26.00  53.00   0.50    1.85    --  105.79 -45.00-180.00   54
 23  ω     25.00  54.00   0.50    1.85    --  105.79 -45.00 -30.00   58
 24  ω     28.00  53.00   0.50    1.85    --  105.79 -45.00 -60.00   50
 25  ω     93.00 172.00   0.50    1.85    --  113.24  45.00 -90.00  158
 26  ω     94.00 139.00   0.50    1.85    --  113.24  45.00  30.00   90
 27  ω     87.00 112.00   0.50    1.85    --  113.24-125.00  90.00   50
 28  ω     43.00  72.00   0.50    1.85    --  113.24-125.00  90.00   58
 29  ω     53.00 105.00   0.50    1.85    --  113.24 -95.00-180.00  104
 30  ω    100.00 126.00   0.50    1.85    --  113.24-143.00-112.00   52
 31  ω     73.00 102.00   0.50    1.85    --  113.24 -95.00 -60.00   58
 32  ω     36.00  68.00   0.50    1.85    --  113.24 -61.00 120.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0233643000
_diffrn_orient_matrix_UB_12      0.0121015000
_diffrn_orient_matrix_UB_13      0.0508599000
_diffrn_orient_matrix_UB_21      -0.2563088000
_diffrn_orient_matrix_UB_22      -0.0027504000
_diffrn_orient_matrix_UB_23      0.0050733000
_diffrn_orient_matrix_UB_31      0.0136074000
_diffrn_orient_matrix_UB_32      -0.0727645000
_diffrn_orient_matrix_UB_33      0.0082334000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.956
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                5786
_reflns_number_total             6772
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.120a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.120a 64-bit (release 16-04-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.120a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-012 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-012 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.34(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6772
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1148P)²+0.7779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1632
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.66(3)
 0.34(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C25(H25), C26(H26),
 C27(H27), C29(H29), C30(H30), C31(H31)
3.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C33(H33A,H33B,H33C), C35(H35A,H35B,
 H35C)
;
_atom_sites_solution_hydrogens   geom
_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 0.31566(13) 0.7724(5) 0.50941(8) 0.1021(9) Uani 1 1 d . . . . .
S2 S 0.15285(12) 1.2350(5) 0.45545(9) 0.0952(8) Uani 1 1 d . . . . .
S3 S 0.48327(8) 0.6197(4) 0.40050(8) 0.0819(5) Uani 1 1 d . . . . .
O1 O 0.2756(2) 1.2223(8) 0.2947(2) 0.0612(12) Uani 1 1 d . . . . .
O2 O 0.18104(19) 1.0933(7) 0.31836(16) 0.0645(10) Uani 1 1 d . . . . .
O3 O 0.39187(19) 0.8231(10) 0.28857(16) 0.0758(14) Uani 1 1 d . . . . .
O4 O 0.2871(2) 0.7411(7) 0.2822(2) 0.0552(12) Uani 1 1 d . . . . .
N1 N 0.2713(3) 0.9539(13) 0.48446(19) 0.0830(18) Uani 1 1 d . . . . .
N2 N 0.3574(3) 0.6807(14) 0.4679(2) 0.0809(18) Uani 1 1 d . . . . .
C1 C 0.2847(3) 0.9397(12) 0.4410(2) 0.0622(15) Uani 1 1 d . . . . .
C2 C 0.2537(2) 1.0629(9) 0.40487(19) 0.0518(11) Uani 1 1 d . . . . .
C3 C 0.2722(2) 1.0039(8) 0.36192(17) 0.0451(11) Uani 1 1 d . . . . .
C4 C 0.3233(2) 0.8468(8) 0.35313(18) 0.0455(11) Uani 1 1 d . . . . .
C5 C 0.3564(3) 0.7409(9) 0.3867(3) 0.0495(16) Uani 1 1 d . . . . .
C6 C 0.3343(3) 0.7835(12) 0.4315(3) 0.0601(16) Uani 1 1 d . . . . .
C7 C 0.2086(3) 1.2433(11) 0.4143(3) 0.0572(18) Uani 1 1 d . . . . .
C8 C 0.2043(3) 1.4513(8) 0.3932(3) 0.0616(16) Uani 1 1 d . . . . .
H8 H 0.234310 1.501008 0.372398 0.074 Uiso 1 1 calc R U . . .
C9 C 0.1511(3) 1.5788(13) 0.4061(4) 0.085(2) Uani 1 1 d . . . . .
H9 H 0.138350 1.710713 0.392137 0.102 Uiso 1 1 calc R U . . .
C10 C 0.1210(4) 1.4856(14) 0.4410(3) 0.087(3) Uani 1 1 d . . . . .
H10 H 0.086511 1.551000 0.455777 0.104 Uiso 1 1 calc R U . . .
C11 C 0.4090(2) 0.5794(10) 0.37849(18) 0.0499(12) Uani 1 1 d . . . . .
C12 C 0.4067(3) 0.3787(10) 0.3540(3) 0.0637(15) Uani 1 1 d . . . . .
H12 H 0.370387 0.323903 0.339636 0.076 Uiso 1 1 calc R U . . .
C13 C 0.4663(4) 0.2725(13) 0.3542(4) 0.083(3) Uani 1 1 d . . . . .
H13 H 0.473964 0.137002 0.339795 0.099 Uiso 1 1 calc R U . . .
C14 C 0.5118(4) 0.3857(15) 0.3772(3) 0.083(2) Uani 1 1 d . . . . .
H14 H 0.554110 0.338707 0.379769 0.100 Uiso 1 1 calc R U . . .
C15 C 0.2444(3) 1.1202(9) 0.3208(2) 0.0532(12) Uani 1 1 d . . . . .
C16 C 0.1510(4) 1.2218(19) 0.2827(5) 0.099(4) Uani 1 1 d . . . . .
H16A H 0.162245 1.158318 0.254095 0.149 Uiso 1 1 calc R U . . .
H16B H 0.165660 1.373859 0.284007 0.149 Uiso 1 1 calc R U . . .
H16C H 0.105329 1.218046 0.286318 0.149 Uiso 1 1 calc R U . . .
C17 C 0.3401(2) 0.8012(10) 0.3045(2) 0.0488(12) Uani 1 1 d . . . . .
C18 C 0.2947(5) 0.7222(15) 0.2336(3) 0.078(2) Uani 1 1 d . . . . .
H18A H 0.274092 0.846727 0.219209 0.117 Uiso 1 1 calc R U . . .
H18B H 0.275419 0.585377 0.223413 0.117 Uiso 1 1 calc R U . . .
H18C H 0.339419 0.721987 0.226166 0.117 Uiso 1 1 calc R U . . .
S4 S 0.43576(12) 0.2195(5) 0.49461(7) 0.0966(8) Uani 1 1 d . . . . .
S5 S 0.60248(11) -0.2359(4) 0.54885(9) 0.0865(7) Uani 1 1 d . . . . .
S6 S 0.26958(7) 0.3698(4) 0.60427(7) 0.0814(6) Uani 1 1 d . . . . .
O5 O 0.4805(3) -0.2335(7) 0.7087(2) 0.0741(15) Uani 1 1 d . . . . .
O6 O 0.5736(2) -0.1011(9) 0.68375(18) 0.0727(12) Uani 1 1 d . . . . .
O7 O 0.36057(19) 0.1372(8) 0.71553(14) 0.0659(11) Uani 1 1 d . . . . .
O8 O 0.4627(2) 0.2461(6) 0.72221(18) 0.0526(11) Uani 1 1 d . . . . .
N3 N 0.3958(3) 0.3161(13) 0.5365(2) 0.0779(17) Uani 1 1 d . . . . .
N4 N 0.4825(3) 0.0390(13) 0.51959(19) 0.0816(18) Uani 1 1 d . . . . .
C19 C 0.4673(3) 0.0495(12) 0.5637(2) 0.0592(14) Uani 1 1 d . . . . .
C20 C 0.4990(2) -0.0725(9) 0.5989(2) 0.0521(12) Uani 1 1 d . . . . .
C21 C 0.4811(2) -0.0158(8) 0.64151(19) 0.0474(11) Uani 1 1 d . . . . .
C22 C 0.4295(2) 0.1360(8) 0.65114(17) 0.0443(10) Uani 1 1 d . . . . .
C23 C 0.3964(3) 0.2456(8) 0.6180(2) 0.0439(14) Uani 1 1 d . . . . .
C24 C 0.5453(3) -0.2549(10) 0.5898(3) 0.0606(19) Uani 1 1 d . . . . .
C25 C 0.5492(2) -0.4611(8) 0.6104(2) 0.0561(14) Uani 1 1 d . . . . .
H25 H 0.519386 -0.512383 0.631252 0.067 Uiso 1 1 calc R U . . .
C26 C 0.6034(3) -0.5868(12) 0.5965(3) 0.083(2) Uani 1 1 d . . . . .
H26 H 0.615755 -0.722423 0.609117 0.100 Uiso 1 1 calc R U . . .
C27 C 0.6341(3) -0.4852(16) 0.5631(3) 0.088(2) Uani 1 1 d . . . . .
H27 H 0.669714 -0.546246 0.548873 0.105 Uiso 1 1 calc R U . . .
C28 C 0.3440(2) 0.4068(9) 0.62685(18) 0.0490(12) Uani 1 1 d . . . . .
C29 C 0.3463(2) 0.6020(10) 0.6515(2) 0.0556(13) Uani 1 1 d . . . . .
H29 H 0.382748 0.654207 0.666144 0.067 Uiso 1 1 calc R U . . .
C30 C 0.2865(4) 0.7126(14) 0.6516(4) 0.076(2) Uani 1 1 d . . . . .
H30 H 0.279324 0.847151 0.666496 0.092 Uiso 1 1 calc R U . . .
C31 C 0.2422(4) 0.6074(16) 0.6288(3) 0.085(2) Uani 1 1 d . . . . .
H31 H 0.200106 0.657407 0.626387 0.102 Uiso 1 1 calc R U . . .
C32 C 0.5107(3) -0.1311(10) 0.6826(2) 0.0592(14) Uani 1 1 d . . . . .
C33 C 0.6007(5) -0.2457(16) 0.7187(5) 0.102(4) Uani 1 1 d . . . . .
H33A H 0.624282 -0.365130 0.704870 0.153 Uiso 1 1 calc R U . . .
H33B H 0.566637 -0.306887 0.736560 0.153 Uiso 1 1 calc R U . . .
H33C H 0.628804 -0.159752 0.737474 0.153 Uiso 1 1 calc R U . . .
C34 C 0.4125(2) 0.1725(9) 0.69981(18) 0.0463(11) Uani 1 1 d . . . . .
C35 C 0.4593(5) 0.2602(17) 0.7702(3) 0.089(3) Uani 1 1 d . . . . .
H35A H 0.426024 0.162992 0.780921 0.134 Uiso 1 1 calc R U . . .
H35B H 0.449897 0.411406 0.778826 0.134 Uiso 1 1 calc R U . . .
H35C H 0.499555 0.215703 0.782911 0.134 Uiso 1 1 calc R U . . .
C36 C 0.4180(3) 0.2048(12) 0.5734(3) 0.0575(14) 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 N1 1.608(7) . ?
S1 N2 1.608(8) . ?
S2 C7 1.689(8) . ?
S2 C10 1.694(9) . ?
S3 C11 1.700(5) . ?
S3 C14 1.671(9) . ?
O1 C15 1.183(7) . ?
O2 C15 1.335(7) . ?
O2 C16 1.453(11) . ?
O3 C17 1.188(7) . ?
O4 C17 1.339(8) . ?
O4 C18 1.460(10) . ?
N1 C1 1.326(8) . ?
N2 C6 1.336(10) . ?
C1 C2 1.455(8) . ?
C1 C6 1.423(10) . ?
C2 C3 1.381(8) . ?
C2 C7 1.459(9) . ?
C3 C4 1.444(7) . ?
C3 C15 1.522(8) . ?
C4 C5 1.370(8) . ?
C4 C17 1.512(8) . ?
C5 C6 1.431(11) . ?
C5 C11 1.482(8) . ?
C7 C8 1.396(9) . ?
C8 C9 1.400(9) . ?
C9 C10 1.336(13) . ?
C11 C12 1.404(9) . ?
C12 C13 1.396(10) . ?
C13 C14 1.352(13) . ?
S4 N3 1.607(7) . ?
S4 N4 1.634(7) . ?
S5 C24 1.709(9) . ?
S5 C27 1.684(9) . ?
S6 C28 1.706(5) . ?
S6 C31 1.697(9) . ?
O5 C32 1.171(9) . ?
O6 C32 1.326(8) . ?
O6 C33 1.465(12) . ?
O7 C34 1.199(6) . ?
O8 C34 1.319(7) . ?
O8 C35 1.431(12) . ?
N3 C36 1.365(9) . ?
N4 C19 1.351(8) . ?
C19 C20 1.439(8) . ?
C19 C36 1.415(10) . ?
C20 C21 1.364(8) . ?
C20 C24 1.481(8) . ?
C21 C22 1.437(7) . ?
C21 C32 1.535(8) . ?
C22 C23 1.371(8) . ?
C22 C34 1.507(7) . ?
C23 C28 1.482(8) . ?
C23 C36 1.423(10) . ?
C24 C25 1.380(9) . ?
C25 C26 1.419(9) . ?
C26 C27 1.330(12) . ?
C28 C29 1.379(8) . ?
C29 C30 1.413(9) . ?
C30 C31 1.308(13) . ?

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
N1 S1 N2 100.8(3) . . ?
C7 S2 C10 93.5(4) . . ?
C14 S3 C11 92.7(4) . . ?
C15 O2 C16 113.8(6) . . ?
C17 O4 C18 115.0(6) . . ?
C1 N1 S1 106.6(5) . . ?
C6 N2 S1 105.7(6) . . ?
N1 C1 C2 126.5(6) . . ?
N1 C1 C6 112.9(6) . . ?
C6 C1 C2 120.6(6) . . ?
C1 C2 C7 121.2(6) . . ?
C3 C2 C1 115.4(5) . . ?
C3 C2 C7 123.3(5) . . ?
C2 C3 C4 122.7(5) . . ?
C2 C3 C15 121.3(5) . . ?
C4 C3 C15 115.6(4) . . ?
C3 C4 C17 117.5(4) . . ?
C5 C4 C3 122.7(5) . . ?
C5 C4 C17 119.8(5) . . ?
C4 C5 C6 115.7(5) . . ?
C4 C5 C11 123.6(6) . . ?
C6 C5 C11 120.5(5) . . ?
N2 C6 C1 113.8(7) . . ?
N2 C6 C5 123.8(6) . . ?
C1 C6 C5 122.4(6) . . ?
C2 C7 S2 124.2(5) . . ?
C8 C7 S2 107.9(5) . . ?
C8 C7 C2 127.8(6) . . ?
C7 C8 C9 114.4(6) . . ?
C10 C9 C8 111.0(7) . . ?
C9 C10 S2 112.5(6) . . ?
C5 C11 S3 121.3(5) . . ?
C12 C11 S3 110.6(4) . . ?
C12 C11 C5 128.1(5) . . ?
C13 C12 C11 110.9(6) . . ?
C14 C13 C12 113.5(7) . . ?
C13 C14 S3 112.3(5) . . ?
O1 C15 O2 124.8(5) . . ?
O1 C15 C3 123.7(5) . . ?
O2 C15 C3 111.5(5) . . ?
O3 C17 O4 125.7(6) . . ?
O3 C17 C4 125.0(5) . . ?
O4 C17 C4 109.3(5) . . ?
N3 S4 N4 101.3(3) . . ?
C27 S5 C24 92.0(4) . . ?
C31 S6 C28 91.7(4) . . ?
C32 O6 C33 108.6(7) . . ?
C34 O8 C35 118.9(6) . . ?
C36 N3 S4 105.8(5) . . ?
C19 N4 S4 105.7(5) . . ?
N4 C19 C20 125.1(6) . . ?
N4 C19 C36 113.5(6) . . ?
C36 C19 C20 121.2(6) . . ?
C19 C20 C24 122.6(6) . . ?
C21 C20 C19 115.1(5) . . ?
C21 C20 C24 122.2(6) . . ?
C20 C21 C22 123.3(5) . . ?
C20 C21 C32 121.2(5) . . ?
C22 C21 C32 115.3(5) . . ?
C21 C22 C34 117.4(4) . . ?
C23 C22 C21 122.4(5) . . ?
C23 C22 C34 120.2(5) . . ?
C22 C23 C28 123.7(6) . . ?
C22 C23 C36 115.5(5) . . ?
C36 C23 C28 120.7(5) . . ?
C20 C24 S5 122.5(5) . . ?
C25 C24 S5 109.6(5) . . ?
C25 C24 C20 127.9(7) . . ?
C24 C25 C26 113.0(7) . . ?
C27 C26 C25 111.1(7) . . ?
C26 C27 S5 113.8(5) . . ?
C23 C28 S6 121.2(4) . . ?
C29 C28 S6 110.6(4) . . ?
C29 C28 C23 128.2(5) . . ?
C28 C29 C30 111.5(6) . . ?
C31 C30 C29 113.5(8) . . ?
C30 C31 S6 112.8(6) . . ?
O5 C32 O6 125.9(6) . . ?
O5 C32 C21 123.1(5) . . ?
O6 C32 C21 111.0(6) . . ?
O7 C34 O8 125.5(6) . . ?
O7 C34 C22 124.2(5) . . ?
O8 C34 C22 110.3(5) . . ?
N3 C36 C19 113.8(7) . . ?
N3 C36 C23 124.0(6) . . ?
C19 C36 C23 122.2(6) . . ?

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
C10 H10 S5 0.93 3.00 3.561(8) 120.3 3_465 yes
C12 H12 O1 0.93 2.46 3.389(8) 172.3 1_545 yes
C16 H16B O7 0.96 2.63 3.196(11) 117.9 4_564 yes
C27 H27 S2 0.93 3.02 3.555(8) 118.1 3 yes
C29 H29 O5 0.93 2.49 3.422(8) 175.6 1_565 yes
C33 H33B O5 0.96 2.03 2.525(11) 110.3 . yes
C33 H33C O1 0.96 2.65 3.436(11) 139.4 2_665 yes
C33 H33C O3 0.96 2.56 3.276(14) 131.6 2_665 yes
C35 H35C O3 0.96 2.28 3.194(11) 157.8 2_665 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
S1 N1 C1 C2 176.3(6) . . . . ?
S1 N1 C1 C6 -3.1(8) . . . . ?
S1 N2 C6 C1 2.4(9) . . . . ?
S1 N2 C6 C5 -177.0(6) . . . . ?
S2 C7 C8 C9 -9.3(8) . . . . ?
S3 C11 C12 C13 -1.1(8) . . . . ?
N1 S1 N2 C6 -3.8(7) . . . . ?
N1 C1 C2 C3 -174.4(7) . . . . ?
N1 C1 C2 C7 8.5(11) . . . . ?
N1 C1 C6 N2 0.5(10) . . . . ?
N1 C1 C6 C5 179.9(7) . . . . ?
N2 S1 N1 C1 4.1(7) . . . . ?
C1 C2 C3 C4 -5.8(8) . . . . ?
C1 C2 C3 C15 -179.3(5) . . . . ?
C1 C2 C7 S2 -40.8(8) . . . . ?
C1 C2 C7 C8 137.0(8) . . . . ?
C2 C1 C6 N2 -178.9(7) . . . . ?
C2 C1 C6 C5 0.4(11) . . . . ?
C2 C3 C4 C5 1.3(8) . . . . ?
C2 C3 C4 C17 -178.4(5) . . . . ?
C2 C3 C15 O1 118.7(7) . . . . ?
C2 C3 C15 O2 -60.8(7) . . . . ?
C2 C7 C8 C9 172.6(7) . . . . ?
C3 C2 C7 S2 142.3(6) . . . . ?
C3 C2 C7 C8 -39.9(10) . . . . ?
C3 C4 C5 C6 4.2(8) . . . . ?
C3 C4 C5 C11 -179.9(5) . . . . ?
C3 C4 C17 O3 124.1(7) . . . . ?
C3 C4 C17 O4 -53.5(6) . . . . ?
C4 C3 C15 O1 -55.1(7) . . . . ?
C4 C3 C15 O2 125.3(5) . . . . ?
C4 C5 C6 N2 174.3(7) . . . . ?
C4 C5 C6 C1 -5.0(10) . . . . ?
C4 C5 C11 S3 123.0(5) . . . . ?
C4 C5 C11 C12 -58.5(9) . . . . ?
C5 C4 C17 O3 -55.7(9) . . . . ?
C5 C4 C17 O4 126.7(5) . . . . ?
C5 C11 C12 C13 -179.7(7) . . . . ?
C6 C1 C2 C3 4.9(9) . . . . ?
C6 C1 C2 C7 -172.2(6) . . . . ?
C6 C5 C11 S3 -61.3(7) . . . . ?
C6 C5 C11 C12 117.2(8) . . . . ?
C7 S2 C10 C9 -0.3(7) . . . . ?
C7 C2 C3 C4 171.2(5) . . . . ?
C7 C2 C3 C15 -2.3(8) . . . . ?
C7 C8 C9 C10 9.3(10) . . . . ?
C8 C9 C10 S2 -4.9(9) . . . . ?
C10 S2 C7 C2 -176.5(6) . . . . ?
C10 S2 C7 C8 5.3(6) . . . . ?
C11 S3 C14 C13 -1.9(7) . . . . ?
C11 C5 C6 N2 -1.7(11) . . . . ?
C11 C5 C6 C1 179.0(6) . . . . ?
C11 C12 C13 C14 -0.3(11) . . . . ?
C12 C13 C14 S3 1.6(11) . . . . ?
C14 S3 C11 C5 -179.6(5) . . . . ?
C14 S3 C11 C12 1.7(5) . . . . ?
C15 C3 C4 C5 175.1(5) . . . . ?
C15 C3 C4 C17 -4.6(7) . . . . ?
C16 O2 C15 O1 -6.2(10) . . . . ?
C16 O2 C15 C3 173.4(7) . . . . ?
C17 C4 C5 C6 -176.1(5) . . . . ?
C17 C4 C5 C11 -0.2(8) . . . . ?
C18 O4 C17 O3 -5.7(10) . . . . ?
C18 O4 C17 C4 171.9(5) . . . . ?
S4 N3 C36 C19 0.7(8) . . . . ?
S4 N3 C36 C23 178.0(6) . . . . ?
S4 N4 C19 C20 -176.4(5) . . . . ?
S4 N4 C19 C36 0.3(8) . . . . ?
S5 C24 C25 C26 7.5(8) . . . . ?
S6 C28 C29 C30 1.1(7) . . . . ?
N3 S4 N4 C19 0.1(6) . . . . ?
N4 S4 N3 C36 -0.5(7) . . . . ?
N4 C19 C20 C21 172.2(7) . . . . ?
N4 C19 C20 C24 -10.9(10) . . . . ?
N4 C19 C36 N3 -0.7(10) . . . . ?
N4 C19 C36 C23 -178.1(6) . . . . ?
C19 C20 C21 C22 6.6(8) . . . . ?
C19 C20 C21 C32 -180.0(5) . . . . ?
C19 C20 C24 S5 42.9(8) . . . . ?
C19 C20 C24 C25 -135.4(8) . . . . ?
C20 C19 C36 N3 176.1(6) . . . . ?
C20 C19 C36 C23 -1.2(10) . . . . ?
C20 C21 C22 C23 -3.6(8) . . . . ?
C20 C21 C22 C34 176.4(5) . . . . ?
C20 C21 C32 O5 -119.2(7) . . . . ?
C20 C21 C32 O6 59.9(7) . . . . ?
C20 C24 C25 C26 -174.0(7) . . . . ?
C21 C20 C24 S5 -140.5(6) . . . . ?
C21 C20 C24 C25 41.2(10) . . . . ?
C21 C22 C23 C28 -178.6(5) . . . . ?
C21 C22 C23 C36 -2.1(8) . . . . ?
C21 C22 C34 O7 -121.6(6) . . . . ?
C21 C22 C34 O8 57.8(6) . . . . ?
C22 C21 C32 O5 54.7(7) . . . . ?
C22 C21 C32 O6 -126.2(5) . . . . ?
C22 C23 C28 S6 -123.5(5) . . . . ?
C22 C23 C28 C29 58.7(8) . . . . ?
C22 C23 C36 N3 -172.7(7) . . . . ?
C22 C23 C36 C19 4.3(9) . . . . ?
C23 C22 C34 O7 58.5(8) . . . . ?
C23 C22 C34 O8 -122.1(5) . . . . ?
C23 C28 C29 C30 179.1(6) . . . . ?
C24 S5 C27 C26 1.3(7) . . . . ?
C24 C20 C21 C22 -170.2(5) . . . . ?
C24 C20 C21 C32 3.2(8) . . . . ?
C24 C25 C26 C27 -6.7(9) . . . . ?
C25 C26 C27 S5 2.7(9) . . . . ?
C27 S5 C24 C20 176.3(6) . . . . ?
C27 S5 C24 C25 -5.1(6) . . . . ?
C28 S6 C31 C30 1.8(7) . . . . ?
C28 C23 C36 N3 3.9(10) . . . . ?
C28 C23 C36 C19 -179.0(6) . . . . ?
C28 C29 C30 C31 0.2(11) . . . . ?
C29 C30 C31 S6 -1.5(11) . . . . ?
C31 S6 C28 C23 -179.7(5) . . . . ?
C31 S6 C28 C29 -1.6(5) . . . . ?
C32 C21 C22 C23 -177.4(5) . . . . ?
C32 C21 C22 C34 2.6(7) . . . . ?
C33 O6 C32 O5 8.9(10) . . . . ?
C33 O6 C32 C21 -170.1(7) . . . . ?
C34 C22 C23 C28 1.3(8) . . . . ?
C34 C22 C23 C36 177.8(5) . . . . ?
C35 O8 C34 O7 8.5(9) . . . . ?
C35 O8 C34 C22 -171.0(6) . . . . ?
C36 C19 C20 C21 -4.2(9) . . . . ?
C36 C19 C20 C24 172.6(6) . . . . ?
C36 C23 C28 S6 60.1(7) . . . . ?
C36 C23 C28 C29 -117.6(7) . . . . ?

_olex2_exptl_crystal_mounting_method 'placed on a MiTeGen micromount'
_olex2_submission_original_sample_id 04106
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.287
_oxdiff_exptl_absorpt_empirical_full_min 0.828
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.66(3)
2 0.34(3)

