# Supplementary Information (SI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_exp_858
_database_code_depnum_ccdc_archive 'CCDC 2497754'
loop_
_audit_author_name
_audit_author_address
'Jeremy Karl Cockcroft'
;University College London
United Kingdom
;
_audit_update_record             
;
2025-10-24 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_audit_creation_date             2025-10-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        'Dimethyl terephthalate (II)'
_chemical_formula_moiety         '2(C5 H5 O2)'
_chemical_formula_sum            'C10 H10 O4'
_chemical_formula_weight         194.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H10 O4'
_chemical_oxdiff_usercomment     'New polymorph?'
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'
O O 0.0492 0.0322 '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                   3.84270(10)
_cell_length_b                   10.7309(4)
_cell_length_c                   11.2638(5)
_cell_angle_alpha                77.306(4)
_cell_angle_beta                 84.190(3)
_cell_angle_gamma                89.289(3)
_cell_volume                     450.77(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3655
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.4640
_cell_measurement_theta_min      4.2130
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.778
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             204
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0097
0 0 -1 0.0097
2 -1 1 0.1287
0 7 4 0.0313
0 -7 -4 0.0481
-2 2 -1 0.1134
0 7 0 0.0321
0 -7 0 0.0468

_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.019
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
-0.0000 0.0000 1.0000 -0.1354 -0.0369 -0.0132
0.0000 -0.0000 -1.0000 0.1354 0.0369 0.0132
2.4121 -1.3723 1.4145 -0.0174 -0.1376 -0.9903
0.1317 6.5551 3.9237 -0.1089 -0.9662 0.2337
0.0555 -6.5928 -3.7739 0.1064 0.9455 -0.3076
-2.3836 1.7842 -1.1493 0.0102 0.0740 0.9972
0.0352 6.8034 0.0485 0.4208 -0.8436 0.3337
0.1819 -6.7760 0.0280 -0.4061 0.8145 -0.4144

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9019
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.401
_diffrn_reflns_theta_min         4.044
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150
_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 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     54.00  79.00   0.50    1.00    --   50.49-149.00  -7.00   50
  2  ω     43.00  69.00   0.50    1.00    --   50.49-123.00 155.00   52
  3  ω    102.00 136.00   0.50    1.00    --  102.86 123.00-124.00   68
  4  ω     67.00  93.00   0.50    1.00    --  102.86-123.00 155.00   52
  5  ω    106.00 132.00   0.50    1.00    --  102.86-149.00  -7.00   52
  6  ω     97.00 122.00   0.50    1.00    --  102.86 149.00  38.00   50
  7  ω    -43.00 -14.00   0.50    1.00    --    2.00 121.00-118.11   58
  8  ω      0.00  25.00   0.50    1.00    --   30.00  99.00-117.49   50
  9  ω     -3.00  22.00   0.50    1.00    --   30.00 100.00 160.68   50
 10  ω      4.00  33.00   0.50    1.00    --   34.00  94.00  50.33   58
 11  ω      9.00  35.00   0.50    1.00    --   38.00  94.00 -25.26   52
 12  ω     39.00  97.00   0.50    1.00    --   50.35-125.00-120.00  116
 13  ω     31.00  67.00   0.50    1.00    --   50.49  77.00-120.00   72
 14  ω     15.00  40.00   0.50    1.00    --   50.49 -77.00-150.00   50
 15  ω      9.00  61.00   0.50    1.00    --   50.49 -77.00 120.00  104
 16  ω     88.00 113.00   0.50    1.00    --   50.49  77.00-120.00   50
 17  ω     26.00  82.00   0.50    1.00    --   50.49 -99.00 -30.00  112
 18  ω     80.00 114.00   0.50    1.00    --   54.00  82.00 169.60   68
 19  ω     33.00  60.00   0.50    1.00    --   54.00  82.00 -37.52   54
 20  ω     40.00  67.00   0.50    1.00    --   54.00  83.00  48.02   54
 21  ω     78.00 109.00   0.50    1.00    --   54.00  23.00 108.03   62
 22  ω     42.00  69.00   0.50    1.00    --   54.00  23.00 108.03   54
 23  ω     32.00  71.00   0.50    1.00    --   54.00  82.00 169.60   78
 24  ω     43.00  78.00   0.50    1.00    --   58.00  69.00 -58.78   70
 25  ω     83.00 116.00   0.50    1.00    --   58.00  69.00 -58.78   66
 26  ω     42.00  74.00   0.50    1.00    --   58.00  71.00 -44.88   64
 27  ω     36.00  66.00   0.50    1.00    --   58.00  83.00-119.35   60
 28  ω     40.00  96.00   0.50    1.00    --   62.00  82.00-115.44  112
 29  ω     73.00 123.00   0.50    1.00    --   62.00  77.00 -22.44  100
 30  ω     42.00  67.00   0.50    1.00    --   62.00  77.00 -22.44   50
 31  ω     49.00  80.00   0.50    1.00    --   66.00  72.00 161.82   62
 32  ω     46.00  71.00   0.50    1.00    --   66.00  77.00 117.17   50
 33  ω     87.00 123.00   0.50    1.00    --   66.00  83.00   0.62   72
 34  ω     81.00 128.00   0.50    1.00    --   66.00  77.00 117.17   94
 35  ω     43.00  73.00   0.50    1.00    --   66.00  83.00   0.62   60
 36  ω     91.00 121.00   0.50    1.00    --   70.00  82.00  82.12   60
 37  ω     95.00 129.00   0.50    1.00    --   70.00  83.00 164.55   68
 38  ω     48.00  80.00   0.50    1.00    --   70.00  82.00  82.12   64
 39  ω     47.00  81.00   0.50    1.00    --   70.00  83.00 164.55   68
 40  ω    107.00 150.00   0.50    1.00    --  102.86  57.00  60.00   86
 41  ω     81.00 106.00   0.50    1.00    --  102.86 -99.00  30.00   50
 42  ω     91.00 117.00   0.50    1.00    --  102.86  57.00-150.00   52
 43  ω     93.00 122.00   0.50    1.00    --  102.86  57.00  30.00   58
 44  ω    119.00 145.00   0.50    1.00    --  102.86  77.00 -90.00   52
 45  ω     42.00  74.00   0.50    1.00    --  102.86 -99.00  30.00   64
 46  ω     84.00 109.00   0.50    1.00    --  102.86  77.00 -90.00   50
 47  ω     95.00 133.00   0.50    1.00    --  102.86  57.00 150.00   76
 48  ω     91.00 125.00   0.50    1.00    --  102.86  57.00 120.00   68
 49  ω    146.00 171.00   0.50    1.00    --  102.86  57.00   0.00   50
 50  ω     94.00 119.00   0.50    1.00    --  102.86  57.00   0.00   50
 51  ω     94.00 124.00   0.50    1.00    --  102.86  57.00-120.00   60
 52  ω     83.00 109.00   0.50    1.00    --  102.86  77.00  90.00   52
 53  ω    119.00 147.00   0.50    1.00    --  102.86  77.00 -60.00   56
 54  ω     75.00 115.00   0.50    1.00    --  102.86-125.00-150.00   80
 55  ω     45.00  71.00   0.50    1.00    --  102.86-125.00-150.00   52
 56  ω     91.00 157.00   0.50    1.00    --  102.86  57.00  90.00  132
 57  ω     84.00 114.00   0.50    1.00    --  102.86  77.00  30.00   60
 58  ω    122.00 155.00   0.50    1.00    --  102.86  77.00 -30.00   66
 59  ω     83.00 111.00   0.50    1.00    --  102.86  77.00-150.00   56
 60  ω     84.00 110.00   0.50    1.00    --  102.86  77.00 -30.00   52
 61  ω    117.00 162.00   0.50    1.00    --  102.86  77.00 120.00   90
 62  ω     93.00 119.00   0.50    1.00    --  102.86  57.00-180.00   52
 63  ω    127.00 163.00   0.50    1.00    --  102.86  77.00-180.00   72
 64  ω     85.00 111.00   0.50    1.00    --  102.86  77.00 120.00   52
 65  ω     83.00 118.00   0.50    1.00    --  102.86  77.00-180.00   70
 66  ω     83.00 123.00   0.50    1.00    --  102.86 -77.00-150.00   80
 67  ω     97.00 123.00   0.50    1.00    --  102.86  57.00 -90.00   52
 68  ω     45.00  75.00   0.50    1.00    --  102.86 -77.00-150.00   60
 69  ω     83.00 138.00   0.50    1.00    --  102.86  77.00-120.00  110
 70  ω    145.00 170.00   0.50    1.00    --  102.86  57.00-150.00   50
 71  ω     83.00 108.00   0.50    1.00    --  102.86  77.00 -60.00   50
 72  ω     39.00  96.00   0.50    1.00    --  108.02 -38.00 171.20  114
 73  ω     44.00 129.00   0.50    1.00    --  108.02 -21.00   6.89  170
 74  ω     45.00 112.00   0.50    1.00    --  108.02 -61.00 112.06  134
 75  ω     45.00 119.00   0.50    1.00    --  108.02 -66.00 -20.76  148
 76  ω     53.00  88.00   0.50    1.00    --  108.02 -69.00-134.77   70
 77  ω     74.00 116.00   0.50    1.00    --  108.02 -47.00-133.42   84
 78  ω     99.00 124.00   0.50    1.00    --  108.02 -23.00 -56.74   50
 79  ω     41.00  82.00   0.50    1.00    --  108.02 -23.00 -56.74   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1075812000
_diffrn_orient_matrix_UB_12      0.0622542000
_diffrn_orient_matrix_UB_13      -0.1353576000
_diffrn_orient_matrix_UB_21      -0.1054662000
_diffrn_orient_matrix_UB_22      -0.1231856000
_diffrn_orient_matrix_UB_23      -0.0369037000
_diffrn_orient_matrix_UB_31      -0.3737744000
_diffrn_orient_matrix_UB_32      0.0510685000
_diffrn_orient_matrix_UB_33      -0.0132038000
_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_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1458
_reflns_number_total             1876
_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 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1876
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.029
_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)+(0.0617P)²+0.0717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1215
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(H5AA) = Uiso(H5AB) = Uiso(H5AC)
Uiso(H5BA) = Uiso(H5BB) = Uiso(H5BC)
;
_atom_sites_solution_hydrogens   difmap
_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
O1A O 0.9068(3) 0.72828(9) 0.36416(9) 0.0344(3) Uani 1 1 d . . . A 1
O2A O 0.6513(3) 0.67134(10) 0.55659(10) 0.0434(3) Uani 1 1 d . . . A 1
C1A C 0.8974(4) 1.03743(13) 0.60848(13) 0.0272(3) Uani 1 1 d . . . A 1
H1A H 0.829(4) 1.0637(15) 0.6837(15) 0.030(4) Uiso 1 1 d . . . B 1
C2A C 0.8109(4) 0.91612(13) 0.59637(13) 0.0277(3) Uani 1 1 d . . . A 1
H2A H 0.671(4) 0.8583(15) 0.6627(14) 0.030(4) Uiso 1 1 d . . . C 1
C3A C 0.9131(4) 0.87853(12) 0.48747(12) 0.0263(3) Uani 1 1 d . . . A 1
C4A C 0.8086(4) 0.74858(13) 0.47585(13) 0.0288(3) Uani 1 1 d . . . A 1
C5A C 0.8085(5) 0.60584(15) 0.34258(17) 0.0387(4) Uani 1 1 d . . . A 1
H5AA H 0.890(6) 0.6097(19) 0.259(2) 0.058(3) Uiso 1 1 d . . . D 1
H5AB H 0.920(6) 0.538(2) 0.3953(18) 0.058(3) Uiso 1 1 d . . . E 1
H5AC H 0.554(6) 0.5982(19) 0.3526(18) 0.058(3) Uiso 1 1 d . . . F 1
O1B O 0.2253(3) 0.74728(9) 0.86302(9) 0.0349(3) Uani 1 1 d . . . G 2
O2B O 0.3377(3) 0.65382(10) 1.05344(10) 0.0413(3) Uani 1 1 d . . . G 2
C1B C 0.4541(4) 1.10687(13) 0.90772(13) 0.0279(3) Uani 1 1 d . . . G 2
H1B H 0.420(4) 1.1835(16) 0.8434(15) 0.034(4) Uiso 1 1 d . . . H 2
C2B C 0.3697(4) 0.98648(13) 0.89279(13) 0.0269(3) Uani 1 1 d . . . G 2
H2B H 0.273(4) 0.9785(15) 0.8189(16) 0.036(4) Uiso 1 1 d . . . I 2
C3B C 0.4142(3) 0.87933(12) 0.98532(12) 0.0254(3) Uani 1 1 d . . . G 2
C4B C 0.3232(4) 0.74808(13) 0.97320(13) 0.0283(3) Uani 1 1 d . . . G 2
C5B C 0.1289(5) 0.62358(15) 0.84321(17) 0.0382(4) Uani 1 1 d . . . G 2
H5BA H -0.062(5) 0.5888(19) 0.9013(18) 0.051(3) Uiso 1 1 d . . . J 2
H5BB H 0.072(5) 0.6404(18) 0.7605(18) 0.051(3) Uiso 1 1 d . . . K 2
H5BC H 0.332(5) 0.5649(19) 0.8529(17) 0.051(3) Uiso 1 1 d . . . L 2


_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
O1A C4A 1.3397(17) . ?
O1A C5A 1.4489(18) . ?
O2A C4A 1.2039(17) . ?
C1A H1A 0.961(16) . ?
C1A C2A 1.386(2) . ?
C1A C3A 1.3930(19) 2_776 ?
C2A H2A 0.977(16) . ?
C2A C3A 1.392(2) . ?
C3A C1A 1.3930(19) 2_776 ?
C3A C4A 1.4924(19) . ?
C5A H5AA 0.96(2) . ?
C5A H5AB 0.96(2) . ?
C5A H5AC 0.97(2) . ?
O1B C4B 1.3345(17) . ?
O1B C5B 1.4520(17) . ?
O2B C4B 1.2042(18) . ?
C1B H1B 0.987(16) . ?
C1B C2B 1.385(2) . ?
C1B C3B 1.3905(19) 2_677 ?
C2B H2B 0.965(17) . ?
C2B C3B 1.394(2) . ?
C3B C1B 1.3905(19) 2_677 ?
C3B C4B 1.4936(19) . ?
C5B H5BA 0.95(2) . ?
C5B H5BB 0.96(2) . ?
C5B H5BC 1.00(2) . ?

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
C4A O1A C5A 116.24(12) . . ?
C2A C1A H1A 120.1(9) . . ?
C2A C1A C3A 120.35(13) . 2_776 ?
C3A C1A H1A 119.6(9) 2_776 . ?
C1A C2A H2A 120.3(9) . . ?
C1A C2A C3A 119.70(13) . . ?
C3A C2A H2A 120.0(9) . . ?
C1A C3A C4A 121.49(12) 2_776 . ?
C2A C3A C1A 119.95(13) . 2_776 ?
C2A C3A C4A 118.55(12) . . ?
O1A C4A C3A 112.02(12) . . ?
O2A C4A O1A 123.77(13) . . ?
O2A C4A C3A 124.21(13) . . ?
O1A C5A H5AA 104.7(12) . . ?
O1A C5A H5AB 110.5(12) . . ?
O1A C5A H5AC 108.9(12) . . ?
H5AA C5A H5AB 110.7(17) . . ?
H5AA C5A H5AC 108.7(17) . . ?
H5AB C5A H5AC 112.9(17) . . ?
C4B O1B C5B 116.06(12) . . ?
C2B C1B H1B 120.7(9) . . ?
C2B C1B C3B 119.98(13) . 2_677 ?
C3B C1B H1B 119.3(9) 2_677 . ?
C1B C2B H2B 119.1(10) . . ?
C1B C2B C3B 120.03(13) . . ?
C3B C2B H2B 120.9(10) . . ?
C1B C3B C2B 119.99(13) 2_677 . ?
C1B C3B C4B 118.36(12) 2_677 . ?
C2B C3B C4B 121.65(13) . . ?
O1B C4B C3B 112.20(12) . . ?
O2B C4B O1B 123.91(13) . . ?
O2B C4B C3B 123.89(13) . . ?
O1B C5B H5BA 109.2(11) . . ?
O1B C5B H5BB 104.8(11) . . ?
O1B C5B H5BC 109.7(11) . . ?
H5BA C5B H5BB 113.2(17) . . ?
H5BA C5B H5BC 109.8(16) . . ?
H5BB C5B H5BC 110.1(15) . . ?

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
C1A C2A C3A C1A 0.3(2) . . . 2_776 ?
C1A C2A C3A C4A -178.49(13) . . . . ?
C1A C3A C4A O1A -2.4(2) 2_776 . . . ?
C1A C3A C4A O2A 178.41(14) 2_776 . . . ?
C2A C3A C4A O1A 176.34(13) . . . . ?
C2A C3A C4A O2A -2.9(2) . . . . ?
C3A C1A C2A C3A -0.3(2) 2_776 . . . ?
C5A O1A C4A O2A 0.9(2) . . . . ?
C5A O1A C4A C3A -178.32(13) . . . . ?
C1B C2B C3B C1B -0.5(2) . . . 2_677 ?
C1B C2B C3B C4B 179.44(13) . . . . ?
C1B C3B C4B O1B -175.25(12) 2_677 . . . ?
C1B C3B C4B O2B 4.5(2) 2_677 . . . ?
C2B C3B C4B O1B 4.82(19) . . . . ?
C2B C3B C4B O2B -175.42(14) . . . . ?
C3B C1B C2B C3B 0.5(2) 2_677 . . . ?
C5B O1B C4B O2B 0.7(2) . . . . ?
C5B O1B C4B C3B -179.51(13) . . . . ?

_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 2.683
_oxdiff_exptl_absorpt_empirical_full_min 0.590
####################################################################### 
# 
# 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_exp_930
_database_code_depnum_ccdc_archive 'CCDC 2497755'
loop_
_audit_author_name
_audit_author_address
'Jeremy Karl Cockcroft'
;University College London
United Kingdom
;
_audit_update_record             
;
2025-10-24 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_audit_creation_date             2025-10-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        '3,4-bischlorosulfonyl-benzoic acid'
_chemical_formula_moiety         '0.5(C14 H8 Cl4 O12 S4)'
_chemical_formula_sum            'C15 H14 Cl2 O6 S2'
_chemical_formula_weight         425.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C7 H4 Cl2 O6 S2 C8 H10'
_chemical_oxdiff_usercomment     'Cut from large plate'
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'
Cl Cl 0.3639 0.7018 '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           55
_space_group_name_H-M_alt        'P b a m'
_space_group_name_Hall           '-P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.6722(4)
_cell_length_b                   14.9571(3)
_cell_length_c                   6.8177(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1802.09(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12311
_cell_measurement_temperature    130
_cell_measurement_theta_max      72.9370
_cell_measurement_theta_min      3.8570
_shelx_estimated_absorpt_T_max   0.535
_shelx_estimated_absorpt_T_min   0.316
_exptl_absorpt_coefficient_mu    5.683
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.310
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.144a (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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0675
-1 0 0 0.0589
0 0 -1 0.1197
0 0 1 0.1336
0 4 1 0.1182
0 -4 2 0.1126

_exptl_crystal_recrystallization_method 'Crystallized from p-xylene'
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.126
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
1.0004 0.0003 0.0004 0.1028 0.0057 -0.0037
-1.0004 -0.0003 -0.0004 -0.1028 -0.0057 0.0037
0.0004 -0.0003 -1.0001 0.0018 -0.0676 -0.0550
-0.0004 0.0003 1.0001 -0.0018 0.0676 0.0550
-0.0255 4.4012 1.1694 -0.0672 0.7055 -0.7055
-0.1084 -4.3786 1.6433 0.0482 -0.5131 0.8569

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            40469
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.866
_diffrn_reflns_theta_min         3.872
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  86.00   0.50    4.00    --   50.35  68.00 -22.00  102
  2  ω     52.00  77.00   0.50    4.00    --   50.49  68.00 -22.00   50
  3  ω      2.00  60.00   0.50    4.00    --   50.49 -68.00-155.00  116
  4  ω     88.00 168.00   0.50    4.00    --  102.86  68.00 -22.00  160
  5  ω     37.00 110.00   0.50    4.00    --  102.86 -68.00-155.00  146
  6  ω    -39.00 -12.00   0.50    4.00    --    2.00 124.00-119.57   54
  7  ω    -54.00 -29.00   0.50    4.00    --   18.00 162.00 -40.81   50
  8  ω     -1.00  27.00   0.50    4.00    --   26.00  96.00-145.88   56
  9  ω     -1.00  25.00   0.50    4.00    --   30.00 100.00 110.13   52
 10  ω     15.00  40.00   0.50    4.00    --   42.00  90.00-127.00   50
 11  ω     15.00  46.00   0.50    4.00    --   42.00  90.00   0.39   62
 12  ω     27.00  61.00   0.50    4.00    --   50.49 -57.00   0.00   68
 13  ω     -9.00  23.00   0.50    4.00    --   50.49 -57.00   0.00   64
 14  ω     44.00  70.00   0.50    4.00    --   50.49  38.00 120.00   52
 15  ω     34.00  96.00   0.50    4.00    --   50.49-125.00-180.00  124
 16  ω     70.00  96.00   0.50    4.00    --   50.49-125.00 -90.00   52
 17  ω     87.00 117.00   0.50    4.00    --   54.00  25.00  35.50   60
 18  ω     31.00  65.00   0.50    4.00    --   54.00  83.00 167.05   68
 19  ω     31.00  64.00   0.50    4.00    --   54.00  83.00  83.37   66
 20  ω     32.00  58.00   0.50    4.00    --   54.00  82.00  12.06   52
 21  ω     36.00  79.00   0.50    4.00    --   54.00  25.00  35.50   86
 22  ω     90.00 115.00   0.50    4.00    --   58.00  83.00 -95.75   50
 23  ω     35.00  61.00   0.50    4.00    --   58.00  83.00  39.44   52
 24  ω     36.00  64.00   0.50    4.00    --   58.00  83.00 -95.75   56
 25  ω     85.00 113.00   0.50    4.00    --   58.00  81.00 121.81   56
 26  ω     36.00  62.00   0.50    4.00    --   58.00  81.00 121.81   52
 27  ω     41.00  67.00   0.50    4.00    --   62.00  83.00 -46.01   52
 28  ω     42.00  81.00   0.50    4.00    --   62.00  78.00-124.33   78
 29  ω     94.00 120.00   0.50    4.00    --   62.00  82.00 -68.10   52
 30  ω     40.00  66.00   0.50    4.00    --   62.00  82.00 -68.10   52
 31  ω     45.00  70.00   0.50    4.00    --   66.00  82.00 -20.82   50
 32  ω     45.00  71.00   0.50    4.00    --   66.00  83.00 -63.85   52
 33  ω     95.00 125.00   0.50    4.00    --   66.00  82.00 167.15   60
 34  ω     46.00  72.00   0.50    4.00    --   66.00  82.00 167.15   52
 35  ω     46.00  73.00   0.50    4.00    --   66.00  82.00 106.29   54
 36  ω     47.00  73.00   0.50    4.00    --   70.00  83.00-145.45   52
 37  ω     82.00 130.00   0.50    4.00    --   70.00  83.00-145.45   96
 38  ω    102.00 127.00   0.50    4.00    --   70.00  83.00 125.38   50
 39  ω     47.00  81.00   0.50    4.00    --   70.00  83.00 125.38   68
 40  ω     92.00 118.00   0.50    4.00    --   70.00  83.00  33.95   52
 41  ω    100.00 129.00   0.50    4.00    --   70.00  82.00-119.34   58
 42  ω     55.00  97.00   0.50    4.00    --   70.00  82.00-119.34   84
 43  ω     48.00  86.00   0.50    4.00    --   70.00  82.00  59.99   76
 44  ω     93.00 123.00   0.50    4.00    --   70.00  82.00  59.99   60
 45  ω     49.00  81.00   0.50    4.00    --   70.00  83.00-169.07   64
 46  ω     47.00  75.00   0.50    4.00    --   70.00  83.00  33.95   56
 47  ω    106.00 132.00   0.50    4.00    --   70.00  76.00  85.83   52
 48  ω     51.00  84.00   0.50    4.00    --   70.00  76.00  85.83   66
 49  ω     97.00 131.00   0.50    4.00    --   74.00  77.00 -50.34   68
 50  ω     54.00  80.00   0.50    4.00    --   74.00  77.00 -50.34   52
 51  ω    106.00 136.00   0.50    4.00    --   74.00  75.00  -4.89   60
 52  ω     56.00  89.00   0.50    4.00    --   74.00  75.00  -4.89   66
 53  ω     83.00 139.00   0.50    4.00    --  102.86  77.00-150.00  112
 54  ω     93.00 119.00   0.50    4.00    --  102.86  57.00-180.00   52
 55  ω     45.00 107.00   0.50    4.00    --  102.86 -99.00 -30.00  124
 56  ω    139.00 165.00   0.50    4.00    --  102.86  77.00 -60.00   52
 57  ω     84.00 123.00   0.50    4.00    --  102.86  77.00 -60.00   78
 58  ω    113.00 159.00   0.50    4.00    --  102.86  77.00-180.00   92
 59  ω     96.00 171.00   0.50    4.00    --  102.86  57.00-120.00  150
 60  ω    126.00 160.00   0.50    4.00    --  102.86  77.00 120.00   68
 61  ω     83.00 111.00   0.50    4.00    --  102.86  77.00-180.00   56
 62  ω     83.00 108.00   0.50    4.00    --  102.86  77.00 120.00   50
 63  ω     42.00 101.00   0.50    4.00    --  102.86 -77.00  30.00  118
 64  ω     93.00 121.00   0.50    4.00    --  102.86  57.00  30.00   56
 65  ω     93.00 118.00   0.50    4.00    --  102.86  57.00 -90.00   50
 66  ω     95.00 123.00   0.50    4.00    --  102.86  57.00 150.00   56
 67  ω    139.00 169.00   0.50    4.00    --  102.86  57.00 150.00   60
 68  ω     84.00 154.00   0.50    4.00    --  102.86  77.00  30.00  140
 69  ω    135.00 160.00   0.50    4.00    --  102.86  77.00   0.00   50
 70  ω     83.00 108.00   0.50    4.00    --  102.86  77.00   0.00   50
 71  ω    136.00 164.00   0.50    4.00    --  102.86  77.00 150.00   56
 72  ω     58.00 108.00   0.50    4.00    --  102.86 -99.00-150.00  100
 73  ω     83.00 109.00   0.50    4.00    --  102.86  77.00 150.00   52
 74  ω     83.00 159.00   0.50    4.00    --  102.86  77.00  60.00  152
 75  ω     83.00 147.00   0.50    4.00    --  102.86  77.00 -90.00  128
 76  ω    101.00 162.00   0.50    4.00    --  102.86 125.00 -90.00  122
 77  ω     83.00 158.00   0.50    4.00    --  102.86  77.00  90.00  150
 78  ω     64.00  99.00   0.50    4.00    --  108.02-120.00  -8.22   70
 79  ω     58.00  90.00   0.50    4.00    --  108.02 -97.00 175.72   64
 80  ω     53.00 120.00   0.50    4.00    --  108.02 -52.00-120.12  134
 81  ω     37.00 119.00   0.50    4.00    --  108.02 -52.00  68.55  164
 82  ω     35.00 114.00   0.50    4.00    --  108.02 -38.00 -29.99  158
 83  ω     41.00 113.00   0.50    4.00    --  108.02 -47.00 165.32  144
 84  ω     47.00 109.00   0.50    4.00    --  108.02-102.00  75.68  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1027666000
_diffrn_orient_matrix_UB_12      -0.0142108000
_diffrn_orient_matrix_UB_13      -0.0017372000
_diffrn_orient_matrix_UB_21      0.0056815000
_diffrn_orient_matrix_UB_22      0.1423964000
_diffrn_orient_matrix_UB_23      0.0675276000
_diffrn_orient_matrix_UB_31      -0.0037151000
_diffrn_orient_matrix_UB_32      -0.1749507000
_diffrn_orient_matrix_UB_33      0.0550789000
_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_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1749
_reflns_number_total             2078
_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 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2078
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0741
_refine_ls_restrained_S_all      1.101
_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)+(0.1136P)²+2.0238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2211
_refine_ls_wR_factor_ref         0.2285
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 H2-O2
 0.84 with sigma of 0.02
 Cl1-O3 \\sim Cl1-O4
 with sigma of 0.02
 Cl2-O5 \\sim Cl2-O6
 with sigma of 0.02
3. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) O3(0.5) O4(0.5) O5(0.5) O6(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7)
;
_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
Cl1 Cl 0.18464(13) 0.6599(2) 0.7580(5) 0.1006(9) Uani 0.5 1 d D . P A -1
Cl2 Cl 0.31086(17) 0.47807(19) 0.2243(7) 0.1286(14) Uani 0.5 1 d D . P B -1
S1 S 0.21292(7) 0.68846(8) 0.5000 0.0762(6) Uani 1 2 d S T P . .
S2 S 0.33555(7) 0.50562(8) 0.5000 0.0851(7) Uani 1 2 d S T P . .
O1 O 0.52295(16) 0.8956(2) 0.5000 0.0588(9) Uani 1 2 d S T P . .
O2 O 0.40521(17) 0.9494(2) 0.5000 0.0571(9) Uani 1 2 d DS T P . .
H2 H 0.427(3) 1.000(2) 0.5000 0.086 Uiso 1 2 d DS U P . .
O3 O 0.1915(3) 0.6166(4) 0.3641(12) 0.0813(19) Uani 0.5 1 d D . P A -1
O4 O 0.1844(2) 0.7759(3) 0.448(2) 0.089(6) Uani 0.5 1 d D . P A .
O5 O 0.2688(3) 0.4943(4) 0.6178(13) 0.104(3) Uani 0.5 1 d D . P B -1
O6 O 0.4016(2) 0.4556(3) 0.5656(8) 0.069(2) Uani 0.5 1 d D . P B -1
C1 C 0.4544(2) 0.8844(3) 0.5000 0.0458(10) Uani 1 2 d S T P . .
C2 C 0.4209(2) 0.7935(3) 0.5000 0.0496(11) Uani 1 2 d S T P A .
C3 C 0.3422(2) 0.7805(3) 0.5000 0.0512(11) Uani 1 2 d S T P . .
H3 H 0.3091 0.8305 0.5000 0.061 Uiso 1 2 calc R U P A .
C4 C 0.3130(2) 0.6950(3) 0.5000 0.0534(11) Uani 1 2 d S T P A .
C5 C 0.3624(3) 0.6212(3) 0.5000 0.0599(13) Uani 1 2 d S T P A .
C6 C 0.4400(2) 0.6343(3) 0.5000 0.0646(15) Uani 1 2 d S T P . .
H6 H 0.4732 0.5843 0.5000 0.077 Uiso 1 2 calc R U P B .
C7 C 0.4694(2) 0.7203(3) 0.5000 0.0530(12) Uani 1 2 d S T P A .
H7 H 0.5226 0.7292 0.5000 0.064 Uiso 1 2 calc R U P . .


_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
Cl1 S1 1.877(3) . ?
Cl2 S2 1.973(5) . ?
S1 O3 1.469(6) . ?
S1 O4 1.446(5) . ?
S1 O4 1.446(5) 6_556 ?
S1 C4 1.772(5) . ?
S2 O5 1.437(6) . ?
S2 O6 1.457(4) . ?
S2 C5 1.793(5) . ?
O1 C1 1.222(5) . ?
O2 H2 0.85(2) . ?
O2 C1 1.304(5) . ?
O4 O4 0.72(3) 6_556 ?
C1 C2 1.483(6) . ?
C2 C3 1.404(6) . ?
C2 C7 1.390(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(6) . ?
C4 C5 1.408(6) . ?
C5 C6 1.385(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(6) . ?
C7 H7 0.9500 . ?

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
O3 S1 Cl1 110.9(4) . . ?
O3 S1 C4 107.3(2) . . ?
O4 S1 Cl1 110.1(5) . . ?
O4 S1 Cl1 83.2(5) 6_556 . ?
O4 S1 O3 136.7(4) 6_556 . ?
O4 S1 O3 114.6(6) . . ?
O4 S1 O4 28.6(11) 6_556 . ?
O4 S1 C4 107.3(2) . . ?
O4 S1 C4 107.3(2) 6_556 . ?
C4 S1 Cl1 106.16(9) . . ?
O5 S2 Cl2 109.1(4) . . ?
O5 S2 O6 115.2(4) . . ?
O5 S2 C5 109.4(3) . . ?
O6 S2 Cl2 111.3(2) . . ?
O6 S2 C5 106.4(2) . . ?
C5 S2 Cl2 105.07(10) . . ?
C1 O2 H2 112(5) . . ?
O4 O4 S1 75.7(5) 6_556 . ?
O1 C1 O2 124.0(4) . . ?
O1 C1 C2 121.4(4) . . ?
O2 C1 C2 114.6(4) . . ?
C3 C2 C1 121.5(4) . . ?
C7 C2 C1 118.4(4) . . ?
C7 C2 C3 120.1(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 S1 115.2(3) . . ?
C3 C4 C5 119.7(4) . . ?
C5 C4 S1 125.1(3) . . ?
C4 C5 S2 126.3(3) . . ?
C6 C5 S2 113.5(3) . . ?
C6 C5 C4 120.2(4) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.1(4) . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0(4) . . ?
C6 C7 H7 120.0 . . ?

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
Cl1 S1 O4 O4 20.59(12) . . . 6_556 ?
Cl1 S1 C4 C3 -102.76(13) . . . . ?
Cl1 S1 C4 C5 77.24(13) . . . . ?
Cl2 S2 C5 C4 80.59(11) . . . . ?
Cl2 S2 C5 C6 -99.41(11) . . . . ?
S1 C4 C5 S2 0.0 . . . . ?
S1 C4 C5 C6 180.0 . . . . ?
S2 C5 C6 C7 180.0 . . . . ?
O1 C1 C2 C3 180.0 . . . . ?
O1 C1 C2 C7 0.0 . . . . ?
O2 C1 C2 C3 0.0 . . . . ?
O2 C1 C2 C7 180.0 . . . . ?
O3 S1 O4 O4 146.4(3) . . . 6_556 ?
O3 S1 C4 C3 138.6(3) . . . . ?
O3 S1 C4 C5 -41.4(3) . . . . ?
O4 S1 C4 C3 15.0(6) . . . . ?
O4 S1 C4 C3 -15.0(6) 6_556 . . . ?
O4 S1 C4 C5 165.0(6) 6_556 . . . ?
O4 S1 C4 C5 -165.0(6) . . . . ?
O5 S2 C5 C4 -36.4(4) . . . . ?
O5 S2 C5 C6 143.6(4) . . . . ?
O6 S2 C5 C4 -161.3(2) . . . . ?
O6 S2 C5 C6 18.7(2) . . . . ?
C1 C2 C3 C4 180.0 . . . . ?
C1 C2 C7 C6 180.0 . . . . ?
C2 C3 C4 S1 180.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C4 C5 S2 180.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 S1 O4 O4 -94.57(17) . . . 6_556 ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C7 C2 C3 C4 0.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 178 electrons were 
found in a volume of 699Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[C8H10] per formula unit 
which account for 232 electrons 
per unit cell.
;
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 -0.514 -0.495 0.000 698.9 178.1 '4 C8H10'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 3.254
_oxdiff_exptl_absorpt_empirical_full_min 0.288
