# Supplementary Information (SI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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_wzx-136-15_auto
_database_code_depnum_ccdc_archive 'CCDC 2497637'
loop_
_audit_author_name
_audit_author_address
'Zhongxin Wei'
;Fujian Normal University
China
;
_audit_update_record             
;
2025-10-24 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_audit_creation_date             2025-10-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        HOF-FJU-654
_chemical_formula_moiety         '2(C H2 O6 S2), C26 H28 N4, H2 O, 4[H2O]'
_chemical_formula_sum            'C28 H42 N4 O17 S4'
_chemical_formula_weight         834.89
_chemical_absolute_configuration ?
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.9564(3)
_cell_length_b                   10.3265(2)
_cell_length_c                   15.4288(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.602(3)
_cell_angle_gamma                90
_cell_volume                     1891.60(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5640
_cell_measurement_temperature    292.61(10)
_cell_measurement_theta_max      71.6250
_cell_measurement_theta_min      3.0910
_cell_oxdiff_angle_alpha         90.005(3)
_cell_oxdiff_angle_beta          113.572(4)
_cell_oxdiff_angle_gamma         89.979(3)
_cell_oxdiff_length_a            12.9535(5)
_cell_oxdiff_length_b            10.3290(3)
_cell_oxdiff_length_c            15.4249(6)
_cell_oxdiff_measurement_reflns_used 5640
_cell_oxdiff_volume              1891.59(12)
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.586
_exptl_absorpt_coefficient_mu    2.991
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.144a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9704
_diffrn_reflns_point_group_measured_fraction_full 0.744
_diffrn_reflns_point_group_measured_fraction_max 0.712
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.096
_diffrn_reflns_theta_min         3.126
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.61(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00 -42.00   1.00    1.00    --  -40.70  -9.00  66.00   25
  2  ω   -119.00  42.00   1.00    1.00    --  -40.70   9.00-119.00  161
  3  ω     74.00 124.00   1.00    1.00    --   40.70   9.00-119.00   50
  4  ω     76.00 101.00   1.00    1.00    --  103.24   9.00-119.00   25
  5  ω     24.00 131.00   1.00    1.00    --  103.24  -9.00  66.00  107
  6  ω     26.00  54.00   1.00    1.00    --   40.70 -99.00-180.00   28
  7  ω     23.00  89.00   1.00    1.00    --   40.70-125.00  90.00   66
  8  ω    117.00 170.00   1.00    1.00    --  103.24 125.00  60.00   53
  9  ω     78.00 176.00   1.00    1.00    --  103.24  45.00-120.00   98
 10  ω     32.00 114.00   1.00    1.00    --  103.24-125.00  30.00   82
 11  ω     31.00 123.00   1.00    1.00    --  103.24 -45.00-150.00   92
 12  ω     22.00  91.00   1.00    1.00    --  103.24 -94.00  30.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0945347000
_diffrn_orient_matrix_UB_12      0.0120668000
_diffrn_orient_matrix_UB_13      -0.0996846000
_diffrn_orient_matrix_UB_21      -0.0887332000
_diffrn_orient_matrix_UB_22      -0.0041441000
_diffrn_orient_matrix_UB_23      0.0430191000
_diffrn_orient_matrix_UB_31      0.0051544000
_diffrn_orient_matrix_UB_32      0.1486022000
_diffrn_orient_matrix_UB_33      0.0092877000
_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         0.396
_reflns_Friedel_fraction_full    0.461
_reflns_Friedel_fraction_max     0.429
_reflns_number_gt                4767
_reflns_number_total             5387
_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 1.171.43.144a (Rigaku OD, 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 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Flack x determined using 1257 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         5387
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0600
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1091P)²+1.0745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1730
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O3-N00H
 2.818 with sigma of 0.02
 O3-C010
 3.397 with sigma of 0.02
 H3B-N00H
 3.372 with sigma of 0.02
 H3A-N00H
 3.271 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O11) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O11(0.7) O2(0.7) O9(0.3) O1(0.3)
5.a Free rotating group:
 O3(H3A,H3B)
5.b Secondary CH2 refined with riding coordinates:
 C018(H01D,H01E), C019(H01B,H01C)
5.c Aromatic/amide H refined with riding coordinates:
 C00L(H00M), C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C017(H017), C01A(H01A)
5.d Idealised Me refined as rotating group:
 N00C(H00A,H00B,H00C), N00D(H00D,H00E,H00F), N00F(H00G,H00H,H00I), N00H(H00J,
 H00K,H00L)
;
_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
S2 S 0.63635(13) 0.33325(17) 0.96078(10) 0.0354(4) Uani 1 1 d . . . . .
S4 S 0.91456(12) 0.68563(17) 0.99944(11) 0.0371(4) Uani 1 1 d . . . . .
S3 S 0.73234(13) 0.88094(19) 0.97948(12) 0.0414(4) Uani 1 1 d . . . . .
S1 S 0.81788(14) 0.3023(3) 1.15788(11) 0.0544(6) Uani 1 1 d . . . . .
O005 O 0.9203(4) 0.5472(5) 0.9911(3) 0.0408(11) Uani 1 1 d . . . . .
O006 O 0.6094(4) 0.4530(6) 0.9956(3) 0.0495(13) Uani 1 1 d . . . . .
O007 O 0.6342(4) 0.3431(6) 0.8672(3) 0.0508(13) Uani 1 1 d . . . . .
O008 O 0.5705(4) 0.2254(6) 0.9707(3) 0.0504(13) Uani 1 1 d . . . . .
O009 O 0.9702(5) 0.7261(6) 1.0967(4) 0.0611(16) Uani 1 1 d . . . . .
O13 O 0.7656(5) 0.8962(7) 1.0797(4) 0.0634(16) Uani 1 1 d . . . . .
O10 O 0.7254(5) 0.2917(8) 1.1780(4) 0.0661(18) Uani 1 1 d . . . . .
N00C N 0.0837(4) 0.4823(6) 0.1792(3) 0.0396(13) Uani 1 1 d . . . . .
H00A H 0.108297 0.447582 0.138180 0.048 Uiso 1 1 calc R U . . .
H00B H 0.057221 0.561461 0.159983 0.048 Uiso 1 1 calc R U . . .
H00C H 0.029096 0.433213 0.182730 0.048 Uiso 1 1 calc R U . . .
N00D N 0.3973(5) 0.5452(6) 0.8795(3) 0.0397(13) Uani 1 1 d . . . . .
H00D H 0.337713 0.498927 0.875736 0.048 Uiso 1 1 calc R U . . .
H00E H 0.389120 0.626639 0.894431 0.048 Uiso 1 1 calc R U . . .
H00F H 0.459273 0.511621 0.923750 0.048 Uiso 1 1 calc R U . . .
O00E O 0.9487(5) 0.7536(6) 0.9340(4) 0.0593(15) Uani 1 1 d . . . . .
N00F N 0.9930(4) 0.4919(7) 0.8456(4) 0.0457(15) Uani 1 1 d . . . . .
H00G H 1.038422 0.552234 0.839116 0.055 Uiso 1 1 calc R U . . .
H00H H 1.023634 0.414079 0.848062 0.055 Uiso 1 1 calc R U . . .
H00I H 0.983219 0.505933 0.898712 0.055 Uiso 1 1 calc R U . . .
O15 O 0.6120(4) 0.8863(7) 0.9286(5) 0.0742(19) Uani 1 1 d . . . . .
N00H N 0.5794(5) 0.5368(7) 0.1645(4) 0.0442(15) Uani 1 1 d D . . . .
H00J H 0.509917 0.550045 0.121478 0.053 Uiso 1 1 calc R U . . .
H00K H 0.604685 0.460958 0.153602 0.053 Uiso 1 1 calc R U . . .
H00L H 0.624400 0.599858 0.160957 0.053 Uiso 1 1 calc R U . . .
C20 C 0.4418(5) 0.5286(6) 0.6226(4) 0.0281(12) Uani 1 1 d . . . . .
O12 O 0.7967(5) 0.9637(6) 0.9457(5) 0.0641(16) Uani 1 1 d . . . . .
C00K C 0.4069(5) 0.5424(7) 0.7880(4) 0.0332(14) Uani 1 1 d . . . . .
C00L C 0.7663(5) 0.5798(8) 0.6124(4) 0.0401(16) Uani 1 1 d . . . . .
H00M H 0.757575 0.628718 0.559323 0.048 Uiso 1 1 calc R U . . .
C00M C 0.6754(5) 0.5130(6) 0.6150(4) 0.0302(13) Uani 1 1 d . . . . .
C00N C 0.5640(5) 0.5194(6) 0.5300(4) 0.0295(12) Uani 1 1 d . . . . .
C00O C 0.5734(5) 0.5264(6) 0.4366(4) 0.0289(13) Uani 1 1 d . . . . .
C00P C 0.8823(5) 0.4974(7) 0.7636(4) 0.0347(14) Uani 1 1 d . . . . .
C00Q C 0.1764(5) 0.4901(7) 0.2722(4) 0.0346(14) Uani 1 1 d . . . . .
C00R C 0.4615(5) 0.5199(6) 0.5342(4) 0.0290(12) Uani 1 1 d . . . . .
C00S C 0.2755(6) 0.6012(7) 0.4170(5) 0.0439(17) Uani 1 1 d . . . . .
H00S H 0.280856 0.670607 0.457006 0.053 Uiso 1 1 calc R U . . .
C00T C 0.6339(6) 0.4384(8) 0.4091(4) 0.0397(15) Uani 1 1 d . . . . .
H00T H 0.674434 0.374664 0.451787 0.048 Uiso 1 1 calc R U . . .
C00U C 0.3573(5) 0.5056(7) 0.4446(4) 0.0324(13) Uani 1 1 d . . . . .
C00V C 0.4779(5) 0.6305(7) 0.7725(4) 0.0326(13) Uani 1 1 d . . . . .
H00V H 0.514409 0.693363 0.817564 0.039 Uiso 1 1 calc R U . . .
C00W C 0.1858(6) 0.5933(8) 0.3298(5) 0.0491(19) Uani 1 1 d . . . . .
H00W H 0.131794 0.658569 0.310464 0.059 Uiso 1 1 calc R U . . .
C00X C 0.3437(6) 0.3991(7) 0.3879(4) 0.0387(15) Uani 1 1 d . . . . .
H00X H 0.394972 0.331178 0.408198 0.046 Uiso 1 1 calc R U . . .
C00Y C 0.5183(5) 0.6252(7) 0.3730(4) 0.0337(13) Uani 1 1 d . . . . .
H00Y H 0.479855 0.689327 0.390293 0.040 Uiso 1 1 calc R U . . .
C00Z C 0.5210(6) 0.6277(7) 0.2847(4) 0.0395(15) Uani 1 1 d . . . . .
H00Z H 0.483210 0.692795 0.242148 0.047 Uiso 1 1 calc R U . . .
C010 C 0.5784(5) 0.5359(7) 0.2593(4) 0.0356(14) Uani 1 1 d D . . . .
C011 C 0.4941(5) 0.6243(7) 0.6902(4) 0.0323(13) Uani 1 1 d . . . . .
H011 H 0.540637 0.684741 0.678988 0.039 Uiso 1 1 calc R U . . .
C012 C 0.3689(6) 0.4454(8) 0.6398(4) 0.0420(16) Uani 1 1 d . . . . .
H012 H 0.329720 0.384409 0.594085 0.050 Uiso 1 1 calc R U . . .
C013 C 0.7950(5) 0.4272(7) 0.7672(4) 0.0365(14) Uani 1 1 d . . . . .
H013 H 0.805134 0.374181 0.818723 0.044 Uiso 1 1 calc R U . . .
C014 C 0.6369(6) 0.4406(7) 0.3216(5) 0.0410(16) Uani 1 1 d . . . . .
H014 H 0.677804 0.379001 0.304593 0.049 Uiso 1 1 calc R U . . .
C015 C 0.2530(5) 0.3924(7) 0.2997(4) 0.0397(15) Uani 1 1 d . . . . .
H015 H 0.245136 0.321632 0.260236 0.048 Uiso 1 1 calc R U . . .
C016 C 0.3523(6) 0.4500(7) 0.7233(4) 0.0395(15) Uani 1 1 d . . . . .
H016 H 0.304733 0.391156 0.734599 0.047 Uiso 1 1 calc R U . . .
C017 C 0.6907(5) 0.4369(7) 0.6920(4) 0.0343(14) Uani 1 1 d . . . . .
H017 H 0.629912 0.390839 0.693898 0.041 Uiso 1 1 calc R U . . .
C018 C 0.7694(5) 0.7201(7) 0.9652(5) 0.0410(16) Uani 1 1 d . . . . .
H01D H 0.730384 0.697040 0.899057 0.049 Uiso 1 1 calc R U . . .
H01E H 0.741095 0.663794 1.001058 0.049 Uiso 1 1 calc R U . . .
C019 C 0.7803(6) 0.2982(9) 1.0342(5) 0.0442(17) Uani 1 1 d . . . . .
H01B H 0.797856 0.212725 1.017689 0.053 Uiso 1 1 calc R U . . .
H01C H 0.827397 0.359693 1.019250 0.053 Uiso 1 1 calc R U . . .
C01A C 0.8699(6) 0.5749(8) 0.6875(5) 0.0437(16) Uani 1 1 d . . . . .
H01A H 0.930175 0.623042 0.686747 0.052 Uiso 1 1 calc R U . . .
O11 O 0.8716(12) 0.1703(14) 1.1888(7) 0.111(5) Uani 0.7 1 d . U P . .
O2 O 0.8827(15) 0.4111(19) 1.1902(9) 0.121(6) Uani 0.7 1 d . U P . .
O3 O 0.7770(10) 0.6832(13) 0.2022(8) 0.148(5) Uani 1 1 d DG . . . .
H3A H 0.828872 0.675820 0.257300 0.222 Uiso 1 1 d DG U . . .
H3B H 0.811690 0.688413 0.165824 0.222 Uiso 1 1 d DG U . . .
O9 O 0.9307(11) 0.301(3) 1.2021(12) 0.052(5) Uani 0.3 1 d . U P . .
O1 O 0.7988(19) 0.467(3) 1.1738(18) 0.084(8) Uani 0.3 1 d . . 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
S2 O006 1.446(6) . ?
S2 O007 1.437(5) . ?
S2 O008 1.448(5) . ?
S2 C019 1.789(7) . ?
S4 O005 1.440(5) . ?
S4 O009 1.443(6) . ?
S4 O00E 1.437(5) . ?
S4 C018 1.774(7) . ?
S3 O13 1.438(6) . ?
S3 O15 1.438(5) . ?
S3 O12 1.430(6) . ?
S3 C018 1.767(8) . ?
S1 O10 1.357(6) . ?
S1 C019 1.771(7) . ?
S1 O11 1.518(11) . ?
S1 O2 1.372(13) . ?
S1 O9 1.343(13) . ?
S1 O1 1.75(3) . ?
N00C H00A 0.8900 . ?
N00C H00B 0.8900 . ?
N00C H00C 0.8900 . ?
N00C C00Q 1.458(7) . ?
N00D H00D 0.8900 . ?
N00D H00E 0.8900 . ?
N00D H00F 0.8900 . ?
N00D C00K 1.465(7) . ?
N00F H00G 0.8900 . ?
N00F H00H 0.8900 . ?
N00F H00I 0.8900 . ?
N00F C00P 1.486(7) . ?
N00H H00J 0.8900 . ?
N00H H00K 0.8900 . ?
N00H H00L 0.8900 . ?
N00H C010 1.469(7) . ?
C20 C00R 1.488(7) . ?
C20 C011 1.399(9) . ?
C20 C012 1.378(9) . ?
C00K C00V 1.381(9) . ?
C00K C016 1.357(9) . ?
C00L H00M 0.9300 . ?
C00L C00M 1.379(9) . ?
C00L C01A 1.379(9) . ?
C00M C00N 1.513(8) . ?
C00M C017 1.371(9) . ?
C00N C00O 1.495(7) . ?
C00N C00R 1.355(8) . ?
C00O C00T 1.374(9) . ?
C00O C00Y 1.398(8) . ?
C00P C013 1.364(9) . ?
C00P C01A 1.375(10) . ?
C00Q C00W 1.362(10) . ?
C00Q C015 1.358(10) . ?
C00R C00U 1.504(8) . ?
C00S H00S 0.9300 . ?
C00S C00U 1.385(9) . ?
C00S C00W 1.385(9) . ?
C00T H00T 0.9300 . ?
C00T C014 1.368(8) . ?
C00U C00X 1.372(9) . ?
C00V H00V 0.9300 . ?
C00V C011 1.370(8) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C015 1.400(8) . ?
C00Y H00Y 0.9300 . ?
C00Y C00Z 1.377(8) . ?
C00Z H00Z 0.9300 . ?
C00Z C010 1.355(9) . ?
C010 C014 1.372(10) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C016 1.391(9) . ?
C013 H013 0.9300 . ?
C013 C017 1.389(8) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C018 H01D 0.9700 . ?
C018 H01E 0.9700 . ?
C019 H01B 0.9700 . ?
C019 H01C 0.9700 . ?
C01A H01A 0.9300 . ?
O3 H3A 0.8500 . ?
O3 H3B 0.8502 . ?

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
O006 S2 O008 112.2(3) . . ?
O006 S2 C019 106.5(3) . . ?
O007 S2 O006 113.7(3) . . ?
O007 S2 O008 112.7(3) . . ?
O007 S2 C019 104.2(3) . . ?
O008 S2 C019 106.7(4) . . ?
O005 S4 O009 111.0(3) . . ?
O005 S4 C018 105.0(3) . . ?
O009 S4 C018 106.3(3) . . ?
O00E S4 O005 112.4(3) . . ?
O00E S4 O009 115.0(4) . . ?
O00E S4 C018 106.3(3) . . ?
O13 S3 O15 112.0(4) . . ?
O13 S3 C018 104.9(4) . . ?
O15 S3 C018 104.9(4) . . ?
O12 S3 O13 111.0(4) . . ?
O12 S3 O15 116.1(4) . . ?
O12 S3 C018 106.8(4) . . ?
O10 S1 C019 111.0(3) . . ?
O10 S1 O11 101.0(7) . . ?
O10 S1 O2 116.8(8) . . ?
O10 S1 O1 81.9(10) . . ?
O11 S1 C019 102.1(5) . . ?
O11 S1 O1 154.3(9) . . ?
O2 S1 C019 106.0(6) . . ?
O2 S1 O11 119.0(11) . . ?
O2 S1 O1 41.7(10) . . ?
O9 S1 O10 139.8(8) . . ?
O9 S1 C019 108.7(8) . . ?
O9 S1 O11 64.0(11) . . ?
O9 S1 O2 56.0(12) . . ?
O9 S1 O1 97.2(13) . . ?
O1 S1 C019 100.5(9) . . ?
H00A N00C H00B 109.5 . . ?
H00A N00C H00C 109.5 . . ?
H00B N00C H00C 109.5 . . ?
C00Q N00C H00A 109.5 . . ?
C00Q N00C H00B 109.5 . . ?
C00Q N00C H00C 109.5 . . ?
H00D N00D H00E 109.5 . . ?
H00D N00D H00F 109.5 . . ?
H00E N00D H00F 109.5 . . ?
C00K N00D H00D 109.5 . . ?
C00K N00D H00E 109.5 . . ?
C00K N00D H00F 109.5 . . ?
H00G N00F H00H 109.5 . . ?
H00G N00F H00I 109.5 . . ?
H00H N00F H00I 109.5 . . ?
C00P N00F H00G 109.5 . . ?
C00P N00F H00H 109.5 . . ?
C00P N00F H00I 109.5 . . ?
H00J N00H H00K 109.5 . . ?
H00J N00H H00L 109.5 . . ?
H00K N00H H00L 109.5 . . ?
C010 N00H H00J 109.5 . . ?
C010 N00H H00K 109.5 . . ?
C010 N00H H00L 109.5 . . ?
C011 C20 C00R 121.1(5) . . ?
C012 C20 C00R 121.4(6) . . ?
C012 C20 C011 117.5(5) . . ?
C00V C00K N00D 118.2(6) . . ?
C016 C00K N00D 120.1(6) . . ?
C016 C00K C00V 121.5(5) . . ?
C00M C00L H00M 119.6 . . ?
C00M C00L C01A 120.8(6) . . ?
C01A C00L H00M 119.6 . . ?
C00L C00M C00N 118.8(5) . . ?
C017 C00M C00L 118.9(5) . . ?
C017 C00M C00N 122.2(5) . . ?
C00O C00N C00M 114.8(5) . . ?
C00R C00N C00M 124.9(5) . . ?
C00R C00N C00O 120.3(5) . . ?
C00T C00O C00N 122.8(5) . . ?
C00T C00O C00Y 117.4(5) . . ?
C00Y C00O C00N 119.8(5) . . ?
C013 C00P N00F 118.5(6) . . ?
C013 C00P C01A 122.0(6) . . ?
C01A C00P N00F 119.5(6) . . ?
C00W C00Q N00C 120.5(6) . . ?
C015 C00Q N00C 118.5(6) . . ?
C015 C00Q C00W 121.0(6) . . ?
C20 C00R C00U 115.3(5) . . ?
C00N C00R C20 125.1(5) . . ?
C00N C00R C00U 119.5(5) . . ?
C00U C00S H00S 120.1 . . ?
C00U C00S C00W 119.9(6) . . ?
C00W C00S H00S 120.1 . . ?
C00O C00T H00T 118.7 . . ?
C014 C00T C00O 122.7(6) . . ?
C014 C00T H00T 118.7 . . ?
C00S C00U C00R 120.5(6) . . ?
C00X C00U C00R 120.2(6) . . ?
C00X C00U C00S 119.2(6) . . ?
C00K C00V H00V 120.3 . . ?
C011 C00V C00K 119.4(6) . . ?
C011 C00V H00V 120.3 . . ?
C00Q C00W C00S 120.1(7) . . ?
C00Q C00W H00W 120.0 . . ?
C00S C00W H00W 120.0 . . ?
C00U C00X H00X 119.9 . . ?
C00U C00X C015 120.2(6) . . ?
C015 C00X H00X 119.9 . . ?
C00O C00Y H00Y 120.0 . . ?
C00Z C00Y C00O 120.1(6) . . ?
C00Z C00Y H00Y 120.0 . . ?
C00Y C00Z H00Z 119.8 . . ?
C010 C00Z C00Y 120.4(6) . . ?
C010 C00Z H00Z 119.8 . . ?
C00Z C010 N00H 120.5(6) . . ?
C00Z C010 C014 120.9(6) . . ?
C014 C010 N00H 118.6(6) . . ?
C20 C011 H011 119.5 . . ?
C00V C011 C20 121.0(6) . . ?
C00V C011 H011 119.5 . . ?
C20 C012 H012 119.0 . . ?
C20 C012 C016 121.9(6) . . ?
C016 C012 H012 119.0 . . ?
C00P C013 H013 120.9 . . ?
C00P C013 C017 118.2(6) . . ?
C017 C013 H013 120.9 . . ?
C00T C014 C010 118.5(6) . . ?
C00T C014 H014 120.7 . . ?
C010 C014 H014 120.7 . . ?
C00Q C015 C00X 119.4(6) . . ?
C00Q C015 H015 120.3 . . ?
C00X C015 H015 120.3 . . ?
C00K C016 C012 118.5(6) . . ?
C00K C016 H016 120.8 . . ?
C012 C016 H016 120.8 . . ?
C00M C017 C013 121.3(6) . . ?
C00M C017 H017 119.3 . . ?
C013 C017 H017 119.3 . . ?
S4 C018 H01D 108.0 . . ?
S4 C018 H01E 108.0 . . ?
S3 C018 S4 117.4(4) . . ?
S3 C018 H01D 108.0 . . ?
S3 C018 H01E 108.0 . . ?
H01D C018 H01E 107.2 . . ?
S2 C019 H01B 108.2 . . ?
S2 C019 H01C 108.2 . . ?
S1 C019 S2 116.3(4) . . ?
S1 C019 H01B 108.2 . . ?
S1 C019 H01C 108.2 . . ?
H01B C019 H01C 107.4 . . ?
C00L C01A H01A 120.7 . . ?
C00P C01A C00L 118.7(6) . . ?
C00P C01A H01A 120.7 . . ?
H3A O3 H3B 104.5 . . ?

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
O005 S4 C018 S3 173.1(4) . . . . ?
O006 S2 C019 S1 50.7(6) . . . . ?
O007 S2 C019 S1 171.2(5) . . . . ?
O008 S2 C019 S1 -69.3(5) . . . . ?
O009 S4 C018 S3 55.4(5) . . . . ?
O13 S3 C018 S4 -73.6(5) . . . . ?
O10 S1 C019 S2 19.3(7) . . . . ?
N00C C00Q C00W C00S -178.5(7) . . . . ?
N00C C00Q C015 C00X 178.9(6) . . . . ?
N00D C00K C00V C011 175.7(6) . . . . ?
N00D C00K C016 C012 -176.0(6) . . . . ?
O00E S4 C018 S3 -67.6(5) . . . . ?
N00F C00P C013 C017 177.5(6) . . . . ?
N00F C00P C01A C00L -179.4(7) . . . . ?
O15 S3 C018 S4 168.2(5) . . . . ?
N00H C010 C014 C00T -178.7(6) . . . . ?
C20 C00R C00U C00S 61.7(8) . . . . ?
C20 C00R C00U C00X -120.2(7) . . . . ?
C20 C012 C016 C00K 2.3(11) . . . . ?
O12 S3 C018 S4 44.4(5) . . . . ?
C00K C00V C011 C20 -1.4(9) . . . . ?
C00L C00M C00N C00O 34.6(8) . . . . ?
C00L C00M C00N C00R -144.9(7) . . . . ?
C00L C00M C017 C013 0.7(10) . . . . ?
C00M C00L C01A C00P 2.8(12) . . . . ?
C00M C00N C00O C00T 53.5(8) . . . . ?
C00M C00N C00O C00Y -126.9(6) . . . . ?
C00M C00N C00R C20 6.9(10) . . . . ?
C00M C00N C00R C00U -170.5(6) . . . . ?
C00N C00M C017 C013 176.7(6) . . . . ?
C00N C00O C00T C014 176.1(6) . . . . ?
C00N C00O C00Y C00Z -176.1(6) . . . . ?
C00N C00R C00U C00S -120.6(7) . . . . ?
C00N C00R C00U C00X 57.5(9) . . . . ?
C00O C00N C00R C20 -172.6(6) . . . . ?
C00O C00N C00R C00U 10.0(9) . . . . ?
C00O C00T C014 C010 0.9(11) . . . . ?
C00O C00Y C00Z C010 -1.1(10) . . . . ?
C00P C013 C017 C00M 1.2(11) . . . . ?
C00R C20 C011 C00V -178.5(6) . . . . ?
C00R C20 C012 C016 178.1(6) . . . . ?
C00R C00N C00O C00T -126.9(7) . . . . ?
C00R C00N C00O C00Y 52.7(9) . . . . ?
C00R C00U C00X C015 -173.0(6) . . . . ?
C00S C00U C00X C015 5.2(10) . . . . ?
C00T C00O C00Y C00Z 3.5(10) . . . . ?
C00U C00S C00W C00Q 1.6(12) . . . . ?
C00U C00X C015 C00Q -2.3(11) . . . . ?
C00V C00K C016 C012 -0.1(11) . . . . ?
C00W C00Q C015 C00X -1.1(11) . . . . ?
C00W C00S C00U C00R 173.3(7) . . . . ?
C00W C00S C00U C00X -4.8(11) . . . . ?
C00Y C00O C00T C014 -3.4(11) . . . . ?
C00Y C00Z C010 N00H 178.8(6) . . . . ?
C00Y C00Z C010 C014 -1.5(11) . . . . ?
C00Z C010 C014 C00T 1.6(11) . . . . ?
C011 C20 C00R C00N 50.0(9) . . . . ?
C011 C20 C00R C00U -132.4(6) . . . . ?
C011 C20 C012 C016 -3.9(10) . . . . ?
C012 C20 C00R C00N -132.0(7) . . . . ?
C012 C20 C00R C00U 45.6(9) . . . . ?
C012 C20 C011 C00V 3.4(9) . . . . ?
C013 C00P C01A C00L -0.9(12) . . . . ?
C015 C00Q C00W C00S 1.4(12) . . . . ?
C016 C00K C00V C011 -0.3(10) . . . . ?
C017 C00M C00N C00O -141.3(6) . . . . ?
C017 C00M C00N C00R 39.1(10) . . . . ?
C01A C00L C00M C00N -178.8(7) . . . . ?
C01A C00L C00M C017 -2.7(11) . . . . ?
C01A C00P C013 C017 -1.0(11) . . . . ?
O11 S1 C019 S2 126.2(8) . . . . ?
O2 S1 C019 S2 -108.5(11) . . . . ?
O9 S1 C019 S2 -167.4(12) . . . . ?
O1 S1 C019 S2 -66.0(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.842 0.500 332.1 76.7 '8 H2O'

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.499
_oxdiff_exptl_absorpt_empirical_full_min 0.562
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeOH?H2O'
_chemical_properties_physical    Hygroscopic
####################################################################### 
# 
# 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_wzx-136-17-2_auto
_database_code_depnum_ccdc_archive 'CCDC 2497638'
loop_
_audit_author_name
_audit_author_address
'Zhongxin Wei'
;Fujian Normal University
China
;
_audit_update_record             
;
2025-10-24 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_audit_creation_date             2025-10-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        HOF-FJU-654
_chemical_formula_moiety         '2(C2 H4 O6 S2), C26 H28 N4'
_chemical_formula_sum            'C30 H36 N4 O12 S4'
_chemical_formula_weight         772.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N H S O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.5109(2)
_cell_length_b                   12.7386(5)
_cell_length_c                   14.3882(6)
_cell_angle_alpha                88.137(3)
_cell_angle_beta                 89.436(3)
_cell_angle_gamma                79.054(3)
_cell_volume                     1890.43(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8854
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      72.5180
_cell_measurement_theta_min      3.0000
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.419
_exptl_absorpt_coefficient_mu    2.850
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19292
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.668
_diffrn_reflns_theta_min         3.073
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  39.00   0.50    0.13    --  -36.37  19.00 150.00  124
  2  ω    -10.00  45.00   0.50    0.13    --  -36.37  19.00  90.00  110
  3  ω    -39.00  46.00   0.50    0.13    --  -36.37  38.00  30.00  170
  4  ω    -23.00  46.00   0.50    0.13    --  -36.37  19.00   0.00  138
  5  ω    -18.00  42.00   0.50    0.13    --  -36.37  19.00 -60.00  120
  6  ω     21.00  95.00   0.50    0.13    --   36.37-125.00-180.00  148
  7  ω     36.00  61.00   0.50    0.13    --   36.37-125.00-150.00   50
  8  ω     36.00  61.00   0.50    0.13    --   36.37-127.00 -63.00   50
  9  ω     35.00  60.00   0.50    0.13    --   36.37-144.00 128.00   50
 10  ω     88.00 144.00   0.50    1.00    --  107.75-178.00  90.00  112
 11  ω    105.00 130.00   0.50    1.00    --  107.75-178.00  30.00   50
 12  ω     49.00  74.00   0.50    1.00    --  107.75-178.00  90.00   50
 13  ω     68.00 124.00   0.50    1.00    --  107.75-144.00 128.00  112
 14  ω     66.00  91.00   0.50    1.00    --  107.75-178.00  30.00   50
 15  ω     30.00 104.00   0.50    1.00    --  107.75-127.00 -63.00  148
 16  ω     49.00  78.00   0.50    1.00    --  107.75-178.00-120.00   58
 17  ω     95.00 146.00   0.50    1.00    --  107.75-178.00-120.00  102
 18  ω     29.00 107.00   0.50    1.00    --  107.75-111.00-180.00  156
 19  ω     60.00 109.00   0.50    1.00    --  107.75 -77.00 -60.00   98
 20  ω     27.00  52.00   0.50    1.00    --  107.75 -45.00  60.00   50
 21  ω     32.00  64.00   0.50    1.00    --  107.75 -61.00 -60.00   64
 22  ω     29.00  54.00   0.50    1.00    --  107.75 -45.00 150.00   50
 23  ω     28.00  53.00   0.50    1.00    --  107.75 -45.00-120.00   50
 24  ω     38.00  76.00   0.50    1.00    --  107.75 -77.00-180.00   76
 25  ω     29.00  54.00   0.50    1.00    --  107.75 -45.00-180.00   50
 26  ω    -48.00  13.00   0.50    0.13    --   36.37 -19.00-180.00  122
 27  ω     77.00 178.00   0.50    1.00    --  107.75  77.00-180.00  202
 28  ω     90.00 178.00   0.50    1.00    --  107.75 111.00-150.00  176
 29  ω     94.00 120.00   0.50    1.00    --  107.75 144.00-178.00   52
 30  ω     92.00 120.00   0.50    1.00    --  107.75 111.00-180.00   56
 31  ω     91.00 124.00   0.50    1.00    --  107.75 111.00-120.00   66
 32  ω    133.00 161.00   0.50    1.00    --  107.75 111.00-120.00   56
 33  ω     81.00 107.00   0.50    1.00    --  107.75 127.00  12.00   52
 34  ω    -92.00 -65.00   0.50    1.00    -- -104.50 127.00  12.00   54
 35  ω   -139.00 -41.00   0.50    1.00    -- -104.50 178.00-150.00  196
 36  ω   -126.00 -90.00   0.50    1.00    -- -104.50 144.00-178.00   72
 37  ω    -86.00 -29.00   0.50    1.00    -- -104.50 144.00-178.00  114
 38  ω   -104.00 -59.00   0.50    0.13    --  -36.37 144.00-178.00   90
 39  ω    -59.00 -30.00   0.50    1.00    -- -104.50  61.00-120.00   58
 40  ω    -77.00 -16.00   0.50    0.13    --  -36.37 127.00  12.00  122
 41  ω    -68.00 -31.00   0.50    1.00    -- -104.50  61.00  60.00   74
 42  ω   -136.00 -85.00   0.50    1.00    -- -104.50 -61.00   0.00  102
 43  ω   -172.00-141.00   0.50    1.00    -- -104.50 -61.00   0.00   62
 44  ω   -170.00 -73.00   0.50    1.00    -- -104.50 -61.00  30.00  194
 45  ω   -126.00 -73.00   0.50    1.00    -- -104.50-127.00 -63.00  106
 46  ω   -171.00-139.00   0.50    1.00    -- -104.50-111.00  90.00   64
 47  ω   -168.00 -89.00   0.50    1.00    -- -104.50 -95.00 150.00  158
 48  ω    -95.00 -70.00   0.50    1.00    -- -104.50-144.00 128.00   50
 49  ω   -110.00 -85.00   0.50    0.13    --  -36.37-144.00 128.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0213936000
_diffrn_orient_matrix_UB_12      0.0486387000
_diffrn_orient_matrix_UB_13      0.0968491000
_diffrn_orient_matrix_UB_21      -0.0219104000
_diffrn_orient_matrix_UB_22      0.1132326000
_diffrn_orient_matrix_UB_23      -0.0452546000
_diffrn_orient_matrix_UB_31      -0.1461109000
_diffrn_orient_matrix_UB_32      -0.0002197000
_diffrn_orient_matrix_UB_33      -0.0069857000
_diffrn_oxdiff_digest_hkl        
;
0163d77b62b102c63d66f02d2d08543b29d18c
;
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6387
_reflns_number_total             7254
_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 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.142a 64-bit (release 17-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (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 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.323
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.237
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7254
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.1384
_refine_ls_restrained_S_all      0.888
_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)+(0.1479P)²+97.0938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3890
_refine_ls_wR_factor_ref         0.3921
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2. Rigid bond restraints
 C37, C38, C39
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C38) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C2(H2A,H2B), C3(H3A,H3B), C16(H16A,H16B)
4.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C40(H40), C42(H42), C39(H39), C25(H25), C37(H37), C23(H23),
 C31(H31), C36(H36), C26(H26), C34(H34), C45(H45), C22(H22), C33(H33), C46(H46),
  C43(H43)
4.c Idealised Me refined as rotating group:
 N49(H49A,H49B,H49C), N48(H48A,H48B,H48C), N50(H50A,H50B,H50C), N47(H47A,H47B,
 H47C)
;
_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 0.6092(2) 0.64725(17) 0.01807(15) 0.0139(5) Uani 1 1 d . . . . .
S4 S 0.8920(2) 0.35113(17) 0.00322(15) 0.0151(5) Uani 1 1 d . . . . .
S12 S 0.0354(2) 0.98902(17) 0.85154(16) 0.0169(5) Uani 1 1 d . . . . .
S17 S 0.5493(2) 0.97350(17) 0.85428(16) 0.0175(5) Uani 1 1 d . . . . .
O9 O 0.7061(6) 0.7159(5) 0.0006(4) 0.0182(14) Uani 1 1 d . . . . .
O7 O 0.7957(6) 0.2806(5) -0.0020(5) 0.0205(14) Uani 1 1 d . . . . .
O13 O -0.0175(7) 1.1019(5) 0.8302(5) 0.0215(15) Uani 1 1 d . . . . .
O14 O 0.1761(7) 0.9719(5) 0.8565(5) 0.0229(15) Uani 1 1 d . . . . .
O8 O 0.5335(7) 0.6769(5) 0.1009(5) 0.0247(15) Uani 1 1 d . . . . .
O15 O -0.0118(8) 0.9166(6) 0.7917(5) 0.0271(16) Uani 1 1 d . . . . .
O5 O 0.9946(7) 0.3270(5) -0.0643(5) 0.0227(15) Uani 1 1 d . . . . .
O18 O 0.4685(7) 1.0712(6) 0.8185(5) 0.0252(16) Uani 1 1 d . . . . .
O10 O 0.5322(6) 0.6406(5) -0.0638(5) 0.0204(14) Uani 1 1 d . . . . .
O6 O 0.9362(7) 0.3551(6) 0.0985(5) 0.0256(16) Uani 1 1 d . . . . .
O19 O 0.6849(7) 0.9832(5) 0.8610(5) 0.0226(15) Uani 1 1 d . . . . .
O20 O 0.5363(7) 0.8782(6) 0.8077(6) 0.0278(16) Uani 1 1 d . . . . .
N49 N 0.3262(8) 0.7726(6) 0.8346(6) 0.0189(16) Uani 1 1 d . . . . .
H49A H 0.281642 0.840938 0.827831 0.023 Uiso 1 1 calc R U . . .
H49B H 0.411134 0.773288 0.845696 0.023 Uiso 1 1 calc R U . . .
H49C H 0.292681 0.739105 0.883196 0.023 Uiso 1 1 calc R U . . .
N48 N 0.1697(8) 0.2386(6) 0.1668(5) 0.0182(16) Uani 1 1 d . . . . .
H48A H 0.226758 0.254888 0.123219 0.022 Uiso 1 1 calc R U . . .
H48B H 0.087317 0.261412 0.145969 0.022 Uiso 1 1 calc R U . . .
H48C H 0.184043 0.166523 0.177583 0.022 Uiso 1 1 calc R U . . .
N50 N 0.2112(7) 0.1969(6) 0.8370(5) 0.0142(15) Uani 1 1 d . . . . .
H50A H 0.278187 0.140063 0.835543 0.017 Uiso 1 1 calc R U . . .
H50B H 0.135006 0.173013 0.841465 0.017 Uiso 1 1 calc R U . . .
H50C H 0.219860 0.236870 0.887009 0.017 Uiso 1 1 calc R U . . .
N47 N 0.3001(8) 0.7952(6) 0.1639(5) 0.0164(16) Uani 1 1 d . . . . .
H47A H 0.240838 0.781275 0.122576 0.020 Uiso 1 1 calc R U . . .
H47B H 0.381281 0.774120 0.140431 0.020 Uiso 1 1 calc R U . . .
H47C H 0.285793 0.866621 0.174058 0.020 Uiso 1 1 calc R U . . .
C30 C 0.3630(8) 0.5583(7) 0.6615(6) 0.0124(17) Uani 1 1 d . . . . .
H30 H 0.407885 0.486800 0.655097 0.015 Uiso 1 1 calc R U . . .
C40 C 0.1135(9) 0.3444(7) 0.4051(6) 0.0165(18) Uani 1 1 d . . . . .
H40 H 0.051805 0.345640 0.453928 0.020 Uiso 1 1 calc R U . . .
C29 C 0.2824(9) 0.6091(8) 0.5897(6) 0.0158(18) Uani 1 1 d . . . . .
C42 C 0.1690(9) 0.6326(8) 0.3495(7) 0.0182(19) Uani 1 1 d . . . . .
H42 H 0.093857 0.602853 0.361390 0.022 Uiso 1 1 calc R U . . .
C21 C 0.2205(9) 0.3875(7) 0.5908(6) 0.0146(18) Uani 1 1 d . . . . .
C39 C 0.0991(9) 0.2916(7) 0.3246(7) 0.0193(19) Uani 1 1 d . U . . .
H39 H 0.028573 0.255418 0.318571 0.023 Uiso 1 1 calc R U . . .
C38 C 0.1873(9) 0.2915(6) 0.2531(6) 0.0139(17) Uani 1 1 d . U . . .
C25 C 0.1470(9) 0.3682(8) 0.7488(6) 0.0182(19) Uani 1 1 d . . . . .
H25 H 0.100410 0.397588 0.801762 0.022 Uiso 1 1 calc R U . . .
C27 C 0.2350(8) 0.4535(7) 0.5037(6) 0.0135(17) Uani 1 1 d . . . . .
C32 C 0.3155(9) 0.7161(7) 0.7506(6) 0.0143(17) Uani 1 1 d . . . . .
C37 C 0.2949(10) 0.3406(7) 0.2611(6) 0.0178(18) Uani 1 1 d . U . . .
H37 H 0.356721 0.339257 0.212351 0.021 Uiso 1 1 calc R U . . .
C23 C 0.2788(9) 0.2184(8) 0.6766(6) 0.0178(19) Uani 1 1 d . . . . .
H23 H 0.322322 0.145888 0.679779 0.021 Uiso 1 1 calc R U . . .
C28 C 0.2588(8) 0.5532(7) 0.5033(6) 0.0133(17) Uani 1 1 d . . . . .
C35 C 0.2185(9) 0.3960(7) 0.4151(7) 0.0185(19) Uani 1 1 d . . . . .
C31 C 0.3773(10) 0.6126(7) 0.7420(6) 0.0164(19) Uani 1 1 d . . . . .
H31 H 0.430310 0.577401 0.791061 0.020 Uiso 1 1 calc R U . . .
C36 C 0.3072(9) 0.3917(8) 0.3444(6) 0.0192(19) Uani 1 1 d . . . . .
H36 H 0.379966 0.424815 0.352019 0.023 Uiso 1 1 calc R U . . .
C26 C 0.1511(9) 0.4299(7) 0.6680(6) 0.0163(18) Uani 1 1 d . . . . .
H26 H 0.106012 0.501945 0.665451 0.020 Uiso 1 1 calc R U . . .
C34 C 0.2256(9) 0.7162(8) 0.5984(6) 0.0185(19) Uani 1 1 d . . . . .
H34 H 0.177256 0.753407 0.547998 0.022 Uiso 1 1 calc R U . . .
C44 C 0.2875(9) 0.7364(7) 0.2520(6) 0.0160(18) Uani 1 1 d . . . . .
C11 C -0.0218(10) 0.9637(7) 0.9650(6) 0.0163(18) Uani 1 1 d . . . . .
H11A H -0.117626 0.975364 0.964565 0.020 Uiso 1 1 calc R U . . .
H11B H 0.011340 0.888072 0.983895 0.020 Uiso 1 1 calc R U . . .
C41 C 0.2678(9) 0.6184(7) 0.4141(6) 0.0145(18) Uani 1 1 d . . . . .
C45 C 0.3841(9) 0.7265(7) 0.3169(7) 0.0189(19) Uani 1 1 d . . . . .
H45 H 0.457483 0.758784 0.305808 0.023 Uiso 1 1 calc R U . . .
C22 C 0.2827(9) 0.2813(7) 0.5944(6) 0.0167(18) Uani 1 1 d . . . . .
H22 H 0.328104 0.250719 0.541380 0.020 Uiso 1 1 calc R U . . .
C33 C 0.2379(9) 0.7692(7) 0.6785(6) 0.0165(18) Uani 1 1 d . . . . .
H33 H 0.194261 0.841077 0.684950 0.020 Uiso 1 1 calc R U . . .
C2 C 0.7007(9) 0.5159(7) 0.0435(7) 0.0175(19) Uani 1 1 d . . . . .
H2A H 0.738714 0.514300 0.106365 0.021 Uiso 1 1 calc R U . . .
H2B H 0.641657 0.463899 0.044092 0.021 Uiso 1 1 calc R U . . .
C3 C 0.8064(9) 0.4827(7) -0.0249(7) 0.0179(19) Uani 1 1 d . . . . .
H3A H 0.867017 0.533426 -0.024819 0.022 Uiso 1 1 calc R U . . .
H3B H 0.769204 0.484564 -0.088001 0.022 Uiso 1 1 calc R U . . .
C46 C 0.3729(9) 0.6688(8) 0.3988(6) 0.0185(19) Uani 1 1 d . . . . .
H46 H 0.437838 0.663464 0.445092 0.022 Uiso 1 1 calc R U . . .
C24 C 0.2119(10) 0.2632(7) 0.7509(7) 0.0181(19) Uani 1 1 d . . . . .
C43 C 0.1798(10) 0.6909(7) 0.2665(7) 0.0188(19) Uani 1 1 d . . . . .
H43 H 0.113708 0.699062 0.220859 0.023 Uiso 1 1 calc R U . . .
C16 C 0.4925(10) 0.9550(7) 0.9689(6) 0.0183(19) Uani 1 1 d . . . . .
H16A H 0.399808 0.949659 0.966555 0.022 Uiso 1 1 calc R U . . .
H16B H 0.540958 0.886772 0.995942 0.022 Uiso 1 1 calc R 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 O9 1.478(7) . ?
S1 O8 1.446(7) . ?
S1 O10 1.449(7) . ?
S1 C2 1.793(9) . ?
S4 O7 1.480(7) . ?
S4 O5 1.440(7) . ?
S4 O6 1.458(7) . ?
S4 C3 1.781(9) . ?
S12 O13 1.464(7) . ?
S12 O14 1.455(8) . ?
S12 O15 1.440(7) . ?
S12 C11 1.775(9) . ?
S17 O18 1.449(7) . ?
S17 O19 1.459(7) . ?
S17 O20 1.435(8) . ?
S17 C16 1.773(10) . ?
N49 H49A 0.9100 . ?
N49 H49B 0.9100 . ?
N49 H49C 0.9100 . ?
N49 C32 1.442(11) . ?
N48 H48A 0.9100 . ?
N48 H48B 0.9100 . ?
N48 H48C 0.9100 . ?
N48 C38 1.462(11) . ?
N50 H50A 0.9100 . ?
N50 H50B 0.9100 . ?
N50 H50C 0.9100 . ?
N50 C24 1.477(11) . ?
N47 H47A 0.9100 . ?
N47 H47B 0.9100 . ?
N47 H47C 0.9100 . ?
N47 C44 1.469(11) . ?
C30 H30 0.9500 . ?
C30 C29 1.403(12) . ?
C30 C31 1.392(12) . ?
C40 H40 0.9500 . ?
C40 C39 1.382(13) . ?
C40 C35 1.399(14) . ?
C29 C28 1.500(12) . ?
C29 C34 1.390(14) . ?
C42 H42 0.9500 . ?
C42 C41 1.383(13) . ?
C42 C43 1.401(13) . ?
C21 C27 1.509(12) . ?
C21 C26 1.389(13) . ?
C21 C22 1.386(13) . ?
C39 H39 0.9500 . ?
C39 C38 1.378(13) . ?
C38 C37 1.400(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(13) . ?
C25 C24 1.381(13) . ?
C27 C28 1.339(14) . ?
C27 C35 1.519(13) . ?
C32 C31 1.363(13) . ?
C32 C33 1.400(13) . ?
C37 H37 0.9500 . ?
C37 C36 1.400(13) . ?
C23 H23 0.9500 . ?
C23 C22 1.411(13) . ?
C23 C24 1.354(14) . ?
C28 C41 1.518(12) . ?
C35 C36 1.368(13) . ?
C31 H31 0.9500 . ?
C36 H36 0.9500 . ?
C26 H26 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.374(13) . ?
C44 C45 1.371(14) . ?
C44 C43 1.377(14) . ?
C11 C11 1.520(17) 2_577 ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C41 C46 1.392(13) . ?
C45 H45 0.9500 . ?
C45 C46 1.385(13) . ?
C22 H22 0.9500 . ?
C33 H33 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.486(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C46 H46 0.9500 . ?
C43 H43 0.9500 . ?
C16 C16 1.509(17) 2_677 ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?

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
O9 S1 C2 105.6(4) . . ?
O8 S1 O9 111.8(4) . . ?
O8 S1 O10 114.1(4) . . ?
O8 S1 C2 105.4(4) . . ?
O10 S1 O9 111.8(4) . . ?
O10 S1 C2 107.4(4) . . ?
O7 S4 C3 105.8(4) . . ?
O5 S4 O7 112.9(4) . . ?
O5 S4 O6 114.5(4) . . ?
O5 S4 C3 106.8(4) . . ?
O6 S4 O7 110.7(4) . . ?
O6 S4 C3 105.4(4) . . ?
O13 S12 C11 105.3(4) . . ?
O14 S12 O13 110.1(4) . . ?
O14 S12 C11 107.0(4) . . ?
O15 S12 O13 113.8(4) . . ?
O15 S12 O14 113.7(4) . . ?
O15 S12 C11 106.3(4) . . ?
O18 S17 O19 112.1(4) . . ?
O18 S17 C16 105.3(4) . . ?
O19 S17 C16 107.3(5) . . ?
O20 S17 O18 115.2(5) . . ?
O20 S17 O19 111.2(4) . . ?
O20 S17 C16 104.8(4) . . ?
H49A N49 H49B 109.5 . . ?
H49A N49 H49C 109.5 . . ?
H49B N49 H49C 109.5 . . ?
C32 N49 H49A 109.5 . . ?
C32 N49 H49B 109.5 . . ?
C32 N49 H49C 109.5 . . ?
H48A N48 H48B 109.5 . . ?
H48A N48 H48C 109.5 . . ?
H48B N48 H48C 109.5 . . ?
C38 N48 H48A 109.5 . . ?
C38 N48 H48B 109.5 . . ?
C38 N48 H48C 109.5 . . ?
H50A N50 H50B 109.5 . . ?
H50A N50 H50C 109.5 . . ?
H50B N50 H50C 109.5 . . ?
C24 N50 H50A 109.5 . . ?
C24 N50 H50B 109.5 . . ?
C24 N50 H50C 109.5 . . ?
H47A N47 H47B 109.5 . . ?
H47A N47 H47C 109.5 . . ?
H47B N47 H47C 109.5 . . ?
C44 N47 H47A 109.5 . . ?
C44 N47 H47B 109.5 . . ?
C44 N47 H47C 109.5 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 120.1(8) . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C35 120.3(9) . . ?
C35 C40 H40 119.8 . . ?
C30 C29 C28 122.4(8) . . ?
C34 C29 C30 118.5(8) . . ?
C34 C29 C28 119.1(8) . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.8(9) . . ?
C43 C42 H42 120.1 . . ?
C26 C21 C27 122.7(8) . . ?
C22 C21 C27 118.2(8) . . ?
C22 C21 C26 119.1(8) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 C40 119.8(8) . . ?
C38 C39 H39 120.1 . . ?
C39 C38 N48 119.8(8) . . ?
C39 C38 C37 121.5(8) . . ?
C37 C38 N48 118.7(8) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.8(9) . . ?
C21 C27 C35 113.2(8) . . ?
C28 C27 C21 124.2(8) . . ?
C28 C27 C35 122.6(8) . . ?
C31 C32 N49 121.0(8) . . ?
C31 C32 C33 120.5(8) . . ?
C33 C32 N49 118.5(8) . . ?
C38 C37 H37 121.6 . . ?
C38 C37 C36 116.9(8) . . ?
C36 C37 H37 121.6 . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C24 C23 C22 118.9(9) . . ?
C29 C28 C41 114.0(8) . . ?
C27 C28 C29 123.4(8) . . ?
C27 C28 C41 122.5(8) . . ?
C40 C35 C27 120.4(8) . . ?
C36 C35 C40 118.7(9) . . ?
C36 C35 C27 120.8(9) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(8) . . ?
C32 C31 H31 119.9 . . ?
C37 C36 H36 118.7 . . ?
C35 C36 C37 122.7(9) . . ?
C35 C36 H36 118.7 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.8(9) . . ?
C25 C26 H26 119.6 . . ?
C29 C34 H34 119.4 . . ?
C33 C34 C29 121.3(8) . . ?
C33 C34 H34 119.4 . . ?
C45 C44 N47 119.3(8) . . ?
C45 C44 C43 121.7(9) . . ?
C43 C44 N47 119.0(8) . . ?
S12 C11 H11A 109.4 . . ?
S12 C11 H11B 109.4 . . ?
C11 C11 S12 111.2(8) 2_577 . ?
C11 C11 H11A 109.4 2_577 . ?
C11 C11 H11B 109.4 2_577 . ?
H11A C11 H11B 108.0 . . ?
C42 C41 C28 120.4(8) . . ?
C42 C41 C46 119.4(8) . . ?
C46 C41 C28 120.1(8) . . ?
C44 C45 H45 120.6 . . ?
C44 C45 C46 118.9(9) . . ?
C46 C45 H45 120.6 . . ?
C21 C22 C23 120.1(9) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.2(8) . . ?
C34 C33 H33 120.4 . . ?
S1 C2 H2A 109.1 . . ?
S1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 S1 112.7(7) . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
S4 C3 H3A 109.5 . . ?
S4 C3 H3B 109.5 . . ?
C2 C3 S4 110.5(7) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C41 C46 H46 119.6 . . ?
C45 C46 C41 120.8(9) . . ?
C45 C46 H46 119.6 . . ?
C25 C24 N50 119.6(8) . . ?
C23 C24 N50 118.2(8) . . ?
C23 C24 C25 122.2(9) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 C42 119.2(9) . . ?
C44 C43 H43 120.4 . . ?
S17 C16 H16A 109.1 . . ?
S17 C16 H16B 109.1 . . ?
C16 C16 S17 112.5(9) 2_677 . ?
C16 C16 H16A 109.1 2_677 . ?
C16 C16 H16B 109.1 2_677 . ?
H16A C16 H16B 107.8 . . ?

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 C2 C3 S4 -179.2(5) . . . . ?
O9 S1 C2 C3 -48.1(8) . . . . ?
O7 S4 C3 C2 61.3(8) . . . . ?
O13 S12 C11 C11 -58.7(10) . . . 2_577 ?
O14 S12 C11 C11 58.4(10) . . . 2_577 ?
O8 S1 C2 C3 -166.6(7) . . . . ?
O15 S12 C11 C11 -179.7(9) . . . 2_577 ?
O5 S4 C3 C2 -178.1(7) . . . . ?
O18 S17 C16 C16 -62.0(10) . . . 2_677 ?
O10 S1 C2 C3 71.3(8) . . . . ?
O6 S4 C3 C2 -56.0(8) . . . . ?
O19 S17 C16 C16 57.6(10) . . . 2_677 ?
O20 S17 C16 C16 176.0(9) . . . 2_677 ?
N49 C32 C31 C30 178.2(8) . . . . ?
N49 C32 C33 C34 -179.3(8) . . . . ?
N48 C38 C37 C36 179.1(8) . . . . ?
N47 C44 C45 C46 -178.4(8) . . . . ?
N47 C44 C43 C42 178.5(8) . . . . ?
C30 C29 C28 C27 43.9(13) . . . . ?
C30 C29 C28 C41 -134.5(9) . . . . ?
C30 C29 C34 C33 -5.7(14) . . . . ?
C40 C39 C38 N48 -178.0(8) . . . . ?
C40 C39 C38 C37 2.4(14) . . . . ?
C40 C35 C36 C37 2.0(15) . . . . ?
C29 C30 C31 C32 -1.5(14) . . . . ?
C29 C28 C41 C42 -128.6(9) . . . . ?
C29 C28 C41 C46 48.2(11) . . . . ?
C29 C34 C33 C32 3.8(14) . . . . ?
C42 C41 C46 C45 -4.6(14) . . . . ?
C21 C27 C28 C29 4.1(13) . . . . ?
C21 C27 C28 C41 -177.7(8) . . . . ?
C21 C27 C35 C40 47.9(11) . . . . ?
C21 C27 C35 C36 -130.7(9) . . . . ?
C39 C40 C35 C27 -179.6(8) . . . . ?
C39 C40 C35 C36 -0.9(14) . . . . ?
C39 C38 C37 C36 -1.4(14) . . . . ?
C38 C37 C36 C35 -0.9(14) . . . . ?
C27 C21 C26 C25 -175.9(8) . . . . ?
C27 C21 C22 C23 175.9(8) . . . . ?
C27 C28 C41 C42 53.0(12) . . . . ?
C27 C28 C41 C46 -130.1(9) . . . . ?
C27 C35 C36 C37 -179.3(9) . . . . ?
C28 C29 C34 C33 176.0(8) . . . . ?
C28 C27 C35 C40 -131.5(9) . . . . ?
C28 C27 C35 C36 49.8(13) . . . . ?
C28 C41 C46 C45 178.5(8) . . . . ?
C35 C40 C39 C38 -1.2(14) . . . . ?
C35 C27 C28 C29 -176.6(8) . . . . ?
C35 C27 C28 C41 1.7(13) . . . . ?
C31 C30 C29 C28 -177.3(8) . . . . ?
C31 C30 C29 C34 4.5(13) . . . . ?
C31 C32 C33 C34 -0.6(14) . . . . ?
C26 C21 C27 C28 42.3(13) . . . . ?
C26 C21 C27 C35 -137.1(9) . . . . ?
C26 C21 C22 C23 -2.0(14) . . . . ?
C26 C25 C24 N50 178.6(8) . . . . ?
C26 C25 C24 C23 -0.3(14) . . . . ?
C34 C29 C28 C27 -137.9(9) . . . . ?
C34 C29 C28 C41 43.7(11) . . . . ?
C44 C45 C46 C41 2.1(14) . . . . ?
C41 C42 C43 C44 -2.1(14) . . . . ?
C45 C44 C43 C42 -0.4(14) . . . . ?
C22 C21 C27 C28 -135.5(9) . . . . ?
C22 C21 C27 C35 45.1(11) . . . . ?
C22 C21 C26 C25 2.0(14) . . . . ?
C22 C23 C24 N50 -178.7(8) . . . . ?
C22 C23 C24 C25 0.2(14) . . . . ?
C33 C32 C31 C30 -0.5(14) . . . . ?
C24 C25 C26 C21 -0.8(14) . . . . ?
C24 C23 C22 C21 1.0(14) . . . . ?
C43 C42 C41 C28 -178.6(8) . . . . ?
C43 C42 C41 C46 4.6(14) . . . . ?
C43 C44 C45 C46 0.4(14) . . . . ?

_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 -0.670 0.000 0.500 324.5 73.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id HOF-FJU-357
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.952
_oxdiff_exptl_absorpt_empirical_full_min 0.219
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeOH?H2O'
_chemical_properties_physical    Moisture-sensitive
