# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_255_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2361305'
loop_
_audit_author_name
_audit_author_address
'Guolong Xing'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2024-06-07 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_audit_creation_date             2023-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H8 O6 S2, C15 H16 N4'
_chemical_formula_sum            'C27 H24 N4 O6 S2'
_chemical_formula_weight         564.62
_chemical_melting_point          ?
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           68
_space_group_name_H-M_alt        'C c c a'
_space_group_name_Hall           '-C 2b 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1, -y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x, y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
'-x, y+1/2, z-1/2'

_cell_length_a                   17.8432(7)
_cell_length_b                   52.7483(13)
_cell_length_c                   12.5917(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11851.3(7)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    8995
_cell_measurement_temperature    298
_cell_measurement_theta_max      66.2240
_cell_measurement_theta_min      1.6650
_shelx_estimated_absorpt_T_max   0.824
_shelx_estimated_absorpt_T_min   0.824
_exptl_absorpt_coefficient_mu    2.011
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4704
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1212
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       63
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            52839
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.697
_diffrn_reflns_theta_min         1.675
_diffrn_ambient_temperature      298.0
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  33.00   0.50    0.50    --   42.30 -54.00  90.00  154
  2  ω     19.00  67.00   0.50    0.50    --   42.30  65.00 -30.00   96
  3  ω    -27.00  -1.00   0.50    0.50    --   42.30 -82.00  90.00   52
  4  ω    -39.00 -13.00   0.50    0.50    --   42.30 -43.00-150.00   52
  5  ω     30.00  70.00   0.50    0.50    --   42.30 -82.00  30.00   80
  6  ω    -44.00  18.00   0.50    0.50    --   42.30 -65.00  60.00  124
  7  ω    -45.00  32.00   0.50    0.50    --   42.30 -82.00-108.76  154
  8  ω     39.00  69.00   0.50    0.50    --   42.30 -82.00  90.00   60
  9  ω     40.00  70.00   0.50    0.50    --   42.30 -82.00 -60.00   60
 10  ω      3.00  28.00   0.50    0.50    --   42.30 -43.00-150.00   50
 11  ω     33.00  62.00   0.50    0.50    --   42.30 -65.00 -30.00   58
 12  ω    -47.00  -8.00   0.50    0.50    --   42.30 -65.00 -30.00   78
 13  ω    -41.00   0.00   0.50    0.50    --   42.30 -82.00  30.00   82
 14  ω     21.00  47.00   0.50    0.50    --   42.30 -65.00  60.00   52
 15  ω     93.00 130.00   0.50    0.50    --   42.30  65.00 -30.00   74
 16  ω     35.00  66.00   0.50    0.50    --   42.30 -82.00-108.76   62
 17  ω     16.00  67.00   0.50    0.50    --   42.30 -82.00-180.00  102
 18  ω    -34.00  15.00   0.50    0.50    --   42.30 -32.00 -90.00   98
 19  ω     34.00  77.00   0.50    0.50    --   42.30 -32.00 -90.00   86
 20  ω    -37.00  -2.00   0.50    0.50    --   42.30 -82.00-180.00   70
 21  ω      3.00  29.00   0.50    0.50    --   42.30 -77.00 -60.00   52
 22  ω     44.00  71.00   0.50    0.50    --   42.30 -54.00  90.00   54
 23  ω     16.00 101.00   0.50    1.00    --   93.70 -82.00 -30.00  170
 24  ω      6.00 101.00   0.50    1.00    --   93.70 -82.00  90.00  190
 25  ω    130.00 170.00   0.50    1.00    --   93.70  33.00-150.00   80
 26  ω     59.00 182.00   0.50    1.00    --   93.70  33.00   0.00  246
 27  ω      5.00  90.00   0.50    1.00    --   93.70 -82.00 -60.00  170
 28  ω     75.00 101.00   0.50    1.00    --   93.70 -82.00  60.00   52
 29  ω     59.00  84.00   0.50    1.00    --   93.70  33.00-150.00   50
 30  ω      4.00  68.00   0.50    1.00    --   93.70 -68.00 120.00  128
 31  ω     87.00 113.00   0.50    1.00    --   93.70 -82.00 120.00   52
 32  ω     17.00  94.00   0.50    1.00    --   93.70 -82.00   0.00  154
 33  ω      4.00  65.00   0.50    1.00    --   93.70 -82.00  60.00  122
 34  ω     58.00 106.00   0.50    1.00    --   93.70 -82.00 150.00   96
 35  ω     18.00  43.00   0.50    1.00    --   93.70 -82.00 150.00   50
 36  ω    149.00 183.00   0.50    1.00    --   93.70  82.00 -60.00   68
 37  ω     94.00 143.00   0.50    1.00    --   93.70  82.00 -90.00   98
 38  ω      7.00  66.00   0.50    1.00    --   93.70 -33.00 150.00  118
 39  ω     80.00 120.00   0.50    1.00    --   93.70 -33.00 150.00   80
 40  ω     73.00 110.00   0.50    1.00    --   93.70 -82.00-150.00   74
 41  ω    129.00 154.00   0.50    1.00    --   93.70  50.00  30.00   50
 42  ω     37.00  62.00   0.50    1.00    --   93.70 -82.00-150.00   50
 43  ω     38.00  89.00   0.50    1.00    --   93.70 -82.00 -90.00  102
 44  ω     75.00 116.00   0.50    1.00    --   93.70  50.00  30.00   82
 45  ω    101.00 141.00   0.50    1.00    --   93.70  82.00 -60.00   80
 46  ω     83.00 181.00   0.50    1.00    --   93.70  68.00-120.00  196
 47  ω     31.00 102.00   0.50    1.00    --   93.70 -82.00  30.00  142
 48  ω     74.00  99.00   0.50    1.00    --   93.70 -68.00 120.00   50
 49  ω     25.00  47.00   0.50    1.00    --   93.70 -82.00-120.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0723236000
_diffrn_orient_matrix_UB_12      -0.0109990000
_diffrn_orient_matrix_UB_13      0.0485479000
_diffrn_orient_matrix_UB_21      0.0461924000
_diffrn_orient_matrix_UB_22      -0.0119564000
_diffrn_orient_matrix_UB_23      0.0904469000
_diffrn_orient_matrix_UB_31      -0.0099648000
_diffrn_orient_matrix_UB_32      0.0242426000
_diffrn_orient_matrix_UB_33      0.0666079000
_diffrn_oxdiff_digest_frames     
;
013c1f2334d49b251168f20264199273680003055ad
;
_diffrn_oxdiff_digest_hkl        
;
01e0c031f1779882cbab75fa68cc541cc43387
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3992
_reflns_number_total             5442
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.00013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5442
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0608
_refine_ls_restrained_S_all      1.070
_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)+(0.0991P)²+6.3178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1911
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Rigid bond restraints
 C27, N7
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C27, N8
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O2A)
\\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O4A) \\sim Ueq,
Uanis(O5) \\sim Ueq, Uanis(O5A) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O6A)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: O1(0.75) O1A(0.25) O2(0.8) O2A(0.2) O4(0.6) O4A(0.4) O5(0.8)
 O5A(0.2) O6(0.5) O6A(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C15(H15),
 C16(H16), C18(H18), C19(H19), C22(H22), C23(H23), C25(H25), C26(H26)
5.b X=CH2 refined with riding coordinates:
 N7(H7A,H7B), N8(H8A,H8B), N9(H9A,H9B), N10A(H10A,H10B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.65438(4) 0.29322(2) 0.86327(6) 0.0635(3) Uani 1 1 d . . . . .
S2 S 0.84253(5) 0.44891(2) 0.40466(9) 0.0815(3) Uani 1 1 d . . . . .
O1 O 0.7148(2) 0.27426(7) 0.8518(4) 0.0777(11) Uani 0.75 1 d . U P A 1
O1A O 0.6833(7) 0.2705(2) 0.8181(10) 0.075(3) Uani 0.25 1 d . U P A 2
O2 O 0.5834(3) 0.28366(9) 0.8370(4) 0.0730(12) Uani 0.8 1 d . U P A 1
O2A O 0.5663(12) 0.2919(4) 0.852(2) 0.072(5) Uani 0.2 1 d . U P A 2
O3 O 0.66234(15) 0.30365(5) 0.96783(18) 0.0913(8) Uani 1 1 d . U . . .
O4 O 0.9054(4) 0.44145(14) 0.3527(6) 0.094(2) Uani 0.6 1 d . U P B 1
O4A O 0.8865(6) 0.4371(2) 0.3069(7) 0.082(3) Uani 0.4 1 d . U P B 2
O5 O 0.7796(3) 0.45913(8) 0.3430(4) 0.0844(12) Uani 0.8 1 d . U P B 1
O5A O 0.7849(12) 0.4655(4) 0.3934(14) 0.087(6) Uani 0.2 1 d . U P B 2
O6 O 0.8600(6) 0.46735(19) 0.4984(9) 0.109(3) Uani 0.5 1 d . U P B 1
O6A O 0.8856(5) 0.4634(2) 0.4658(8) 0.099(3) Uani 0.5 1 d . U P B 2
N7 N 0.31529(15) 0.27410(4) 0.9629(2) 0.0756(8) Uani 1 1 d . U . . .
H7A H 0.301761 0.261496 0.924062 0.091 Uiso 1 1 calc R . . . .
H7B H 0.283536 0.281157 1.004956 0.091 Uiso 1 1 calc R . . . .
N8 N 0.43171(16) 0.27195(5) 0.8952(2) 0.0731(7) Uani 1 1 d . U . . .
H8A H 0.418290 0.259344 0.856290 0.088 Uiso 1 1 calc R . . . .
H8B H 0.476956 0.277513 0.892208 0.088 Uiso 1 1 calc R . . . .
N9 N 0.4551(2) 0.47194(6) 0.9379(4) 0.1328(17) Uani 1 1 d . . . C 1
H9A H 0.492912 0.462670 0.921097 0.159 Uiso 1 1 calc R . . C 1
H9B H 0.449038 0.486504 0.908459 0.159 Uiso 1 1 calc R . . C 1
N10A N 0.35049(19) 0.47773(5) 1.0378(3) 0.1080(12) Uani 1 1 d . . . D 2
H10A H 0.319947 0.472447 1.085747 0.130 Uiso 1 1 calc R . . D 2
H10B H 0.343818 0.492319 1.008807 0.130 Uiso 1 1 calc R . . D 2
C1 C 0.67737(16) 0.31803(5) 0.7734(2) 0.0560(7) Uani 1 1 d . . . . .
C2 C 0.63048(17) 0.33859(5) 0.7626(3) 0.0666(8) Uani 1 1 d . . . . .
H2 H 0.584201 0.338695 0.796584 0.080 Uiso 1 1 calc R . . . .
C3 C 0.65209(17) 0.35912(5) 0.7012(3) 0.0639(8) Uani 1 1 d . . . . .
H3 H 0.620002 0.372903 0.693860 0.077 Uiso 1 1 calc R . . . .
C4 C 0.72166(16) 0.35932(5) 0.6501(2) 0.0552(7) Uani 1 1 d . . . . .
C5 C 0.76618(17) 0.33791(5) 0.6589(2) 0.0607(7) Uani 1 1 d . . . . .
H5 H 0.811663 0.337317 0.622903 0.073 Uiso 1 1 calc R . . . .
C6 C 0.74451(16) 0.31740(5) 0.7199(2) 0.0599(7) Uani 1 1 d . . . . .
H6 H 0.775274 0.303210 0.724832 0.072 Uiso 1 1 calc R . . . .
C7 C 0.74877(16) 0.38139(5) 0.5885(2) 0.0544(7) Uani 1 1 d . . . . .
C8 C 0.79165(19) 0.37805(5) 0.4966(3) 0.0667(8) Uani 1 1 d . . . . .
H8 H 0.800885 0.361729 0.471908 0.080 Uiso 1 1 calc R . . . .
C9 C 0.82033(19) 0.39838(5) 0.4423(3) 0.0700(8) Uani 1 1 d . . . . .
H9 H 0.849539 0.395742 0.382154 0.084 Uiso 1 1 calc R . . . .
C10 C 0.80602(17) 0.42268(5) 0.4766(3) 0.0624(8) Uani 1 1 d . . . . .
C11 C 0.76337(19) 0.42650(5) 0.5663(3) 0.0706(9) Uani 1 1 d . . . . .
H11 H 0.753801 0.442909 0.589776 0.085 Uiso 1 1 calc R . . . .
C12 C 0.73484(18) 0.40614(5) 0.6215(3) 0.0659(8) Uani 1 1 d . . . . .
H12 H 0.705833 0.408956 0.681730 0.079 Uiso 1 1 calc R . . . .
C13 C 0.40616(19) 0.46379(6) 1.0093(3) 0.0811(11) Uani 1 1 d . . . . .
C14 C 0.41853(16) 0.43868(5) 1.0581(3) 0.0652(8) Uani 1 1 d . . . . .
C15 C 0.39374(17) 0.43363(5) 1.1608(3) 0.0660(8) Uani 1 1 d . . . . .
H15 H 0.365287 0.445552 1.197308 0.079 Uiso 1 1 calc R . . . .
C16 C 0.41169(16) 0.41074(5) 1.2082(2) 0.0587(7) Uani 1 1 d . . . . .
H16 H 0.395193 0.407335 1.276801 0.070 Uiso 1 1 calc R . . . .
C17 C 0.45404(14) 0.39284(4) 1.1544(2) 0.0499(6) Uani 1 1 d . . . . .
C18 C 0.47385(18) 0.39750(5) 1.0500(3) 0.0669(8) Uani 1 1 d . . . . .
H18 H 0.498690 0.385070 1.011219 0.080 Uiso 1 1 calc R . . . .
C19 C 0.4572(2) 0.42029(5) 1.0031(3) 0.0748(9) Uani 1 1 d . . . . .
H19 H 0.472198 0.423356 0.933584 0.090 Uiso 1 1 calc R . . . .
C20 C 0.47908(14) 0.36872(4) 1.2053(2) 0.0485(6) Uani 1 1 d . . . . .
C21 C 0.45463(14) 0.34552(4) 1.1462(2) 0.0485(6) Uani 1 1 d . . . . .
C22 C 0.38074(15) 0.34309(4) 1.1151(2) 0.0543(7) Uani 1 1 d . . . . .
H22 H 0.346396 0.355578 1.133822 0.065 Uiso 1 1 calc R . . . .
C23 C 0.35705(16) 0.32253(5) 1.0569(3) 0.0583(7) Uani 1 1 d . . . . .
H23 H 0.306636 0.320806 1.039630 0.070 Uiso 1 1 calc R . . . .
C24 C 0.40812(15) 0.30440(4) 1.0240(2) 0.0528(6) Uani 1 1 d . . . . .
C25 C 0.48269(16) 0.30689(5) 1.0531(3) 0.0642(8) Uani 1 1 d . . . . .
H25 H 0.517463 0.294846 1.031202 0.077 Uiso 1 1 calc R . . . .
C26 C 0.50555(16) 0.32708(5) 1.1143(3) 0.0627(8) Uani 1 1 d . . . . .
H26 H 0.555527 0.328401 1.134541 0.075 Uiso 1 1 calc R . . . .
C27 C 0.38396(17) 0.28250(5) 0.9582(2) 0.0576(7) Uani 1 1 d . U . . .


_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 1.478(4) . ?
S1 O1A 1.423(13) . ?
S1 O2 1.403(5) . ?
S1 O2A 1.58(2) . ?
S1 O3 1.434(2) . ?
S1 C1 1.778(3) . ?
S2 O4 1.357(7) . ?
S2 O4A 1.587(10) . ?
S2 O5 1.468(4) . ?
S2 O5A 1.36(2) . ?
S2 O6 1.561(11) . ?
S2 O6A 1.329(10) . ?
S2 C10 1.778(3) . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
N7 C27 1.304(4) . ?
N8 H8A 0.8600 . ?
N8 H8B 0.8600 . ?
N8 C27 1.290(4) . ?
N9 H9A 0.8600 . ?
N9 H9B 0.8600 . ?
N9 C13 1.324(5) . ?
N10A H10A 0.8600 . ?
N10A H10B 0.8600 . ?
N10A C13 1.287(4) . ?
C1 C2 1.376(4) . ?
C1 C6 1.375(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.398(4) . ?
C4 C5 1.385(4) . ?
C4 C7 1.480(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.398(4) . ?
C7 C12 1.392(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(4) . ?
C10 C11 1.377(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.477(4) . ?
C14 C15 1.392(5) . ?
C14 C19 1.377(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(4) . ?
C17 C18 1.383(4) . ?
C17 C20 1.494(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(4) . ?
C19 H19 0.9300 . ?
C20 C20 1.350(5) 3_657 ?
C20 C21 1.497(3) . ?
C21 C22 1.381(4) . ?
C21 C26 1.390(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.375(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(4) . ?
C24 C25 1.386(4) . ?
C24 C27 1.486(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(4) . ?
C26 H26 0.9300 . ?

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 C1 105.51(18) . . ?
O1A S1 O2A 106.8(8) . . ?
O1A S1 O3 130.8(5) . . ?
O1A S1 C1 106.4(5) . . ?
O2 S1 O1 113.1(3) . . ?
O2 S1 O3 116.3(2) . . ?
O2 S1 C1 108.8(2) . . ?
O2A S1 C1 101.9(9) . . ?
O3 S1 O1 106.1(2) . . ?
O3 S1 O2A 101.2(8) . . ?
O3 S1 C1 106.22(13) . . ?
O4 S2 O5 118.9(4) . . ?
O4 S2 O6 112.4(5) . . ?
O4 S2 C10 108.8(3) . . ?
O4A S2 C10 105.7(4) . . ?
O5 S2 O6 108.9(5) . . ?
O5 S2 C10 105.97(19) . . ?
O5A S2 O4A 123.1(9) . . ?
O5A S2 C10 106.1(9) . . ?
O6 S2 C10 99.9(4) . . ?
O6A S2 O4A 112.9(5) . . ?
O6A S2 O5A 97.4(10) . . ?
O6A S2 C10 111.4(5) . . ?
H7A N7 H7B 120.0 . . ?
C27 N7 H7A 120.0 . . ?
C27 N7 H7B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C27 N8 H8A 120.0 . . ?
C27 N8 H8B 120.0 . . ?
H9A N9 H9B 120.0 . . ?
C13 N9 H9A 120.0 . . ?
C13 N9 H9B 120.0 . . ?
H10A N10A H10B 120.0 . . ?
C13 N10A H10A 120.0 . . ?
C13 N10A H10B 120.0 . . ?
C2 C1 S1 120.2(2) . . ?
C6 C1 S1 119.7(2) . . ?
C6 C1 C2 120.0(3) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.1(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C7 122.5(3) . . ?
C5 C4 C3 117.8(2) . . ?
C5 C4 C7 119.7(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 119.8(3) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C4 120.9(2) . . ?
C12 C7 C4 121.5(3) . . ?
C12 C7 C8 117.6(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 S2 119.8(3) . . ?
C9 C10 C11 119.8(3) . . ?
C11 C10 S2 120.4(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 121.0(3) . . ?
C11 C12 H12 119.5 . . ?
N9 C13 C14 118.4(3) . . ?
N10A C13 C14 120.8(3) . . ?
C15 C14 C13 120.7(3) . . ?
C19 C14 C13 119.8(3) . . ?
C19 C14 C15 119.4(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C20 122.2(3) . . ?
C18 C17 C16 118.9(2) . . ?
C18 C17 C20 118.9(2) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.7(3) . . ?
C18 C19 H19 119.7 . . ?
C17 C20 C21 113.3(2) . . ?
C20 C20 C17 121.56(14) 3_657 . ?
C20 C20 C21 125.15(14) 3_657 . ?
C22 C21 C20 119.7(2) . . ?
C22 C21 C26 118.5(2) . . ?
C26 C21 C20 121.7(2) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(2) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C25 119.1(2) . . ?
C23 C24 C27 120.9(3) . . ?
C25 C24 C27 120.0(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
N7 C27 C24 120.7(3) . . ?
N8 C27 N7 120.1(3) . . ?
N8 C27 C24 119.1(3) . . ?

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 C1 C2 C3 173.2(2) . . . . ?
S1 C1 C6 C5 -173.1(2) . . . . ?
S2 C10 C11 C12 179.6(2) . . . . ?
O1 S1 C1 C2 178.2(3) . . . . ?
O1 S1 C1 C6 -6.0(3) . . . . ?
O1A S1 C1 C2 147.9(6) . . . . ?
O1A S1 C1 C6 -36.3(6) . . . . ?
O2 S1 C1 C2 56.5(3) . . . . ?
O2 S1 C1 C6 -127.7(3) . . . . ?
O2A S1 C1 C2 36.2(8) . . . . ?
O2A S1 C1 C6 -148.1(8) . . . . ?
O3 S1 C1 C2 -69.4(3) . . . . ?
O3 S1 C1 C6 106.3(3) . . . . ?
O4 S2 C10 C9 -26.4(4) . . . . ?
O4 S2 C10 C11 153.7(4) . . . . ?
O4A S2 C10 C9 1.0(5) . . . . ?
O4A S2 C10 C11 -178.9(5) . . . . ?
O5 S2 C10 C9 102.6(3) . . . . ?
O5 S2 C10 C11 -77.3(3) . . . . ?
O5A S2 C10 C9 133.2(8) . . . . ?
O5A S2 C10 C11 -46.7(9) . . . . ?
O6 S2 C10 C9 -144.3(5) . . . . ?
O6 S2 C10 C11 35.8(5) . . . . ?
O6A S2 C10 C9 -122.0(5) . . . . ?
O6A S2 C10 C11 58.1(6) . . . . ?
N9 C13 C14 C15 150.6(4) . . . . ?
N9 C13 C14 C19 -27.2(6) . . . . ?
N10A C13 C14 C15 -27.4(5) . . . . ?
N10A C13 C14 C19 154.9(4) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C2 C1 C6 C5 2.7(4) . . . . ?
C2 C3 C4 C5 3.1(5) . . . . ?
C2 C3 C4 C7 -176.6(3) . . . . ?
C3 C4 C5 C6 -2.9(5) . . . . ?
C3 C4 C7 C8 -144.6(3) . . . . ?
C3 C4 C7 C12 37.6(4) . . . . ?
C4 C5 C6 C1 0.1(5) . . . . ?
C4 C7 C8 C9 -176.5(3) . . . . ?
C4 C7 C12 C11 176.9(3) . . . . ?
C5 C4 C7 C8 35.8(4) . . . . ?
C5 C4 C7 C12 -142.1(3) . . . . ?
C6 C1 C2 C3 -2.5(5) . . . . ?
C7 C4 C5 C6 176.8(3) . . . . ?
C7 C8 C9 C10 -1.3(5) . . . . ?
C8 C7 C12 C11 -1.0(5) . . . . ?
C8 C9 C10 S2 -179.2(3) . . . . ?
C8 C9 C10 C11 0.6(5) . . . . ?
C9 C10 C11 C12 -0.2(5) . . . . ?
C10 C11 C12 C7 0.4(5) . . . . ?
C12 C7 C8 C9 1.4(5) . . . . ?
C13 C14 C15 C16 -174.4(3) . . . . ?
C13 C14 C19 C18 175.3(3) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C15 C14 C19 C18 -2.4(5) . . . . ?
C15 C16 C17 C18 -4.3(4) . . . . ?
C15 C16 C17 C20 175.6(3) . . . . ?
C16 C17 C18 C19 5.2(5) . . . . ?
C16 C17 C20 C20 -57.7(4) . . . 3_657 ?
C16 C17 C20 C21 123.6(3) . . . . ?
C17 C18 C19 C14 -1.9(5) . . . . ?
C17 C20 C21 C22 -49.0(3) . . . . ?
C17 C20 C21 C26 126.1(3) . . . . ?
C18 C17 C20 C20 122.2(4) . . . 3_657 ?
C18 C17 C20 C21 -56.5(3) . . . . ?
C19 C14 C15 C16 3.4(5) . . . . ?
C20 C17 C18 C19 -174.7(3) . . . . ?
C20 C20 C21 C22 132.4(4) 3_657 . . . ?
C20 C20 C21 C26 -52.6(5) 3_657 . . . ?
C20 C21 C22 C23 177.3(3) . . . . ?
C20 C21 C26 C25 -175.1(3) . . . . ?
C21 C22 C23 C24 -3.1(4) . . . . ?
C22 C21 C26 C25 0.0(4) . . . . ?
C22 C23 C24 C25 1.9(4) . . . . ?
C22 C23 C24 C27 -178.0(3) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C23 C24 C27 N7 -26.6(4) . . . . ?
C23 C24 C27 N8 152.8(3) . . . . ?
C24 C25 C26 C21 -1.2(5) . . . . ?
C25 C24 C27 N7 153.5(3) . . . . ?
C25 C24 C27 N8 -27.1(4) . . . . ?
C26 C21 C22 C23 2.1(4) . . . . ?
C27 C24 C25 C26 -179.8(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.426 0.000 0.250 201.2 58.8 ?
2 -0.998 0.000 0.750 201.2 59.0 ?
3 0.000 0.113 0.250 30.3 6.7 ?
4 0.000 0.250 0.750 183.7 50.4 ?
5 0.000 0.387 0.250 30.3 6.7 ?
6 0.338 0.500 0.750 201.2 59.0 ?
7 0.061 0.500 0.250 201.2 58.8 ?
8 0.000 0.613 0.750 30.3 6.7 ?
9 0.000 0.750 0.250 183.7 49.8 ?
10 0.000 0.887 0.750 30.3 6.7 ?
11 0.500 0.250 0.250 183.7 49.8 ?
12 0.500 0.750 0.750 183.7 50.4 ?
13 0.500 0.113 0.750 30.3 6.7 ?
14 0.500 0.387 0.750 30.3 6.7 ?
15 0.500 0.613 0.250 30.3 6.7 ?
16 0.500 0.887 0.250 30.3 6.7 ?

_platon_squeeze_void_probe_radius 1.20
_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 3.425
_oxdiff_exptl_absorpt_empirical_full_min 0.294
