# Electronic Supplementary Material (ESI) for ChemComm.
# 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_hmf20221014_sq
_database_code_depnum_ccdc_archive 'CCDC 2330876'
loop_
_audit_author_name
_audit_author_address
'Mingfeng Huang'
;Shaanxi University of Science and Technology
China
;
_audit_update_record             
;
2024-02-05 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;
_audit_creation_date             2024-01-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H16 O12 S4, 2(C4 H9 N O), 2(C14 H16 N4)'
_chemical_formula_sum            'C62 H66 N10 O14 S4'
_chemical_formula_weight         1303.48
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.9540(19)
_cell_length_b                   10.7480(8)
_cell_length_c                   24.5839(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.542(4)
_cell_angle_gamma                90
_cell_volume                     10009.4(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4947
_cell_measurement_temperature    212.99(10)
_cell_measurement_theta_max      68.6480
_cell_measurement_theta_min      3.5760
_shelx_estimated_absorpt_T_max   0.761
_shelx_estimated_absorpt_T_min   0.744
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.865
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31509
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         66.000
_diffrn_reflns_theta_min         3.603
_diffrn_ambient_temperature      213.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -111.00 -70.00   1.00    0.80    --  -48.42-137.00  48.00   41
  2  ω   -136.00-111.00   1.00    3.00    --  -91.75-137.00  48.00   25
  3  ω   -163.00 -86.00   1.00    3.00    --  -91.75 -99.00   0.00   77
  4  ω   -120.00 -70.00   1.00    0.80    --  -48.42-132.00-134.00   50
  5  ω   -116.00 -91.00   1.00    3.00    --  -91.75-132.00-134.00   25
  6  ω   -161.00 -77.00   1.00    3.00    --  -91.75 -57.00  90.00   84
  7  ω     54.00  99.00   1.00    0.80    --   48.42-137.00  48.00   45
  8  ω     90.00 116.00   1.00    3.00    --  106.65-132.00-134.00   26
  9  ω     54.00 119.00   1.00    3.00    --  106.65-137.00  48.00   65
 10  ω     74.00 106.00   1.00    3.00    --  106.65 -99.00 150.00   32
 11  ω     44.00  70.00   1.00    0.80    --   48.42-132.00-134.00   26
 12  ω     38.00 106.00   1.00    3.00    --  106.65 -99.00-150.00   68
 13  ω     39.00 105.00   1.00    3.00    --  106.65 -77.00-120.00   66
 14  ω     41.00  66.00   1.00    3.00    --  106.65 -57.00-120.00   25
 15  ω     34.00  66.00   1.00    3.00    --  106.65 -57.00 -90.00   32
 16  ω     36.00  89.00   1.00    3.00    --  106.65 -77.00  30.00   53
 17  ω    124.00 173.00   1.00    3.00    --  106.65  38.00 120.00   49
 18  ω    108.00 133.00   1.00    3.00    --  106.65 137.00 111.00   25
 19  ω     92.00 149.00   1.00    3.00    --  106.65 132.00 -65.00   57
 20  ω    -42.00  25.00   1.00    0.80    --  -48.42  38.00-120.00   67
 21  ω    -94.00 -69.00   1.00    0.80    --  -48.42 137.00 111.00   25
 22  ω    -23.00  27.00   1.00    0.80    --  -48.42  19.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5553
_reflns_number_total             8619
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         8619
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0751
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1384P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2137
_refine_ls_wR_factor_ref         0.2297
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N5-C29
 1.55 with sigma of 0.02
 C31-C29
 1.5 with sigma of 0.02
 C31-C30
 3 with sigma of 0.02
 N5-C29 \\sim N5-C30 \\sim N5-C28
 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
 C27(H27), C4(H4), C9(H9), C10(H10), C13(H13), C16(H16), C17(H17), C18(H18),
 C19(H19)
3.b X=CH2 refined with riding coordinates:
 N1(H1a,H1b), N2(H2a,H2b), N3(H3a,H3b), N4(H4a,H4b)
3.c Idealised Me refined as rotating group:
 C28(H28a,H28b,H28c), C30(H30a,H30b,H30c), C31(H31a,H31b,H31c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 -0.37574(2) -0.21164(9) 0.44049(3) 0.0652(3) Uani 1 1 d . . . . .
S2 S -0.64084(2) -0.20947(10) 0.38274(3) 0.0649(3) Uani 1 1 d . . . . .
O1 O -0.63575(7) -0.2896(2) 0.43149(9) 0.0683(7) Uani 1 1 d . . . . .
O2 O -0.38188(7) -0.1076(3) 0.47695(9) 0.0737(7) Uani 1 1 d . . . . .
O3 O -0.34483(6) -0.1925(3) 0.40968(11) 0.0739(7) Uani 1 1 d . . . . .
O4 O -0.66665(6) -0.2628(3) 0.34379(10) 0.0800(8) Uani 1 1 d . . . . .
O5 O -0.37571(7) -0.3308(3) 0.46778(11) 0.0835(8) Uani 1 1 d . . . . .
O6 O -0.64742(8) -0.0818(3) 0.39615(12) 0.0862(8) Uani 1 1 d . . . . .
C1 C -0.60004(8) -0.2128(3) 0.35117(12) 0.0550(8) Uani 1 1 d . . . . .
C3 C -0.41248(8) -0.2142(3) 0.39252(12) 0.0566(8) Uani 1 1 d . . . . .
C6 C -0.53599(8) -0.2157(4) 0.30259(11) 0.0597(9) Uani 1 1 d . . . . .
C7 C -0.46983(8) -0.2138(4) 0.31685(11) 0.0589(9) Uani 1 1 d . . . . .
C8 C -0.50157(8) -0.2155(4) 0.27722(12) 0.0610(9) Uani 1 1 d . . . . .
C20 C -0.41517(11) -0.1233(4) 0.35236(16) 0.0829(12) Uani 1 1 d . . . . .
H20 H -0.397601 -0.062002 0.350700 0.100 Uiso 1 1 calc R . . . .
C21 C -0.59222(11) -0.3080(5) 0.31638(18) 0.0889(13) Uani 1 1 d . . . . .
H21 H -0.608659 -0.372111 0.308962 0.107 Uiso 1 1 calc R . . . .
C22 C -0.46723(11) -0.2987(5) 0.35834(17) 0.0939(15) Uani 1 1 d . . . . .
H22 H -0.485275 -0.357608 0.361583 0.113 Uiso 1 1 calc R . . . .
C23 C -0.43839(12) -0.2989(5) 0.39560(17) 0.0947(15) Uani 1 1 d . . . . .
H23 H -0.436879 -0.359006 0.423435 0.114 Uiso 1 1 calc R . . . .
C24 C -0.44360(11) -0.1234(5) 0.31513(16) 0.0868(13) Uani 1 1 d . . . . .
H24 H -0.445437 -0.061531 0.288058 0.104 Uiso 1 1 calc R . . . .
C25 C -0.56048(11) -0.3094(5) 0.29253(18) 0.0899(14) Uani 1 1 d . . . . .
H25 H -0.555313 -0.374972 0.269019 0.108 Uiso 1 1 calc R . . . .
C26 C -0.57564(13) -0.1242(5) 0.36273(19) 0.1026(17) Uani 1 1 d . . . . .
H26 H -0.580526 -0.059935 0.387081 0.123 Uiso 1 1 calc R . . . .
C27 C -0.54392(12) -0.1265(6) 0.33954(19) 0.1037(17) Uani 1 1 d . . . . .
H27 H -0.527053 -0.065060 0.349228 0.124 Uiso 1 1 calc R . . . .
O7 O -0.23329(6) -0.4666(3) 0.17263(8) 0.0773(8) Uani 1 1 d . . . . .
N5 N -0.20364(18) -0.4672(7) 0.25430(16) 0.186(4) Uani 1 1 d D . . . .
C28 C -0.18060(16) -0.5573(6) 0.2307(2) 0.1131(19) Uani 1 1 d D . . . .
H28A H -0.192931 -0.596413 0.199444 0.170 Uiso 1 1 calc GR . . . .
H28B H -0.173789 -0.620109 0.257609 0.170 Uiso 1 1 calc GR . . . .
H28C H -0.159668 -0.515492 0.219131 0.170 Uiso 1 1 calc GR . . . .
C29 C -0.22727(17) -0.4312(7) 0.21867(19) 0.134(3) Uani 1 1 d D . . . .
C30 C -0.1972(2) -0.4091(9) 0.30723(19) 0.194(4) Uani 1 1 d D . . . .
H30A H -0.196532 -0.472477 0.335367 0.291 Uiso 1 1 calc GR . . . .
H30B H -0.216065 -0.350619 0.313323 0.291 Uiso 1 1 calc GR . . . .
H30C H -0.174857 -0.365346 0.308413 0.291 Uiso 1 1 calc GR . . . .
C31 C -0.2526(2) -0.3155(11) 0.2391(3) 0.221(6) Uani 1 1 d D . . . .
H31A H -0.241051 -0.236532 0.233332 0.332 Uiso 1 1 calc GR . . . .
H31B H -0.256351 -0.325377 0.277556 0.332 Uiso 1 1 calc GR . . . .
H31C H -0.275189 -0.317294 0.218345 0.332 Uiso 1 1 calc GR . . . .
N1 N -0.15371(7) -0.0477(3) 0.43829(10) 0.0605(7) Uani 1 1 d . . . . .
H1A H -0.141970 0.019816 0.432037 0.073 Uiso 1 1 calc R . . . .
H1B H -0.144492 -0.104120 0.460188 0.073 Uiso 1 1 calc R . . . .
N2 N -0.34700(7) -0.8720(3) 0.47796(10) 0.0598(7) Uani 1 1 d . . . . .
H2A H -0.358629 -0.941571 0.479059 0.072 Uiso 1 1 calc R . . . .
H2B H -0.352075 -0.810733 0.499257 0.072 Uiso 1 1 calc R . . . .
N3 N -0.31418(8) -0.9517(3) 0.41209(10) 0.0627(7) Uani 1 1 d . . . . .
H3A H -0.325787 -1.021370 0.413148 0.075 Uiso 1 1 calc R . . . .
H3B H -0.297461 -0.943173 0.389710 0.075 Uiso 1 1 calc R . . . .
N4 N -0.19949(7) 0.0204(3) 0.38153(10) 0.0655(8) Uani 1 1 d . . . . .
H4A H -0.187837 0.088038 0.375168 0.079 Uiso 1 1 calc R . . . .
H4B H -0.220459 0.009027 0.365961 0.079 Uiso 1 1 calc R . . . .
C2 C -0.26320(8) -0.5191(3) 0.43966(10) 0.0511(7) Uani 1 1 d . . . . .
C4 C -0.18771(8) -0.2902(3) 0.43846(11) 0.0519(7) Uani 1 1 d . . . . .
H4 H -0.162961 -0.291271 0.443520 0.062 Uiso 1 1 calc R . . . .
C5 C -0.24327(8) -0.4008(3) 0.43689(11) 0.0523(7) Uani 1 1 d . . . . .
C9 C -0.24790(9) -0.6332(3) 0.42899(12) 0.0581(8) Uani 1 1 d . . . . .
H9 H -0.224087 -0.635799 0.420549 0.070 Uiso 1 1 calc R . . . .
C10 C -0.20651(8) -0.3983(3) 0.44461(11) 0.0530(8) Uani 1 1 d . . . . .
H10 H -0.194339 -0.472046 0.454210 0.064 Uiso 1 1 calc R . . . .
C11 C -0.30175(8) -0.7419(3) 0.44281(11) 0.0539(8) Uani 1 1 d . . . . .
C12 C -0.32190(9) -0.8594(3) 0.44430(12) 0.0560(8) Uani 1 1 d . . . . .
C13 C -0.26664(9) -0.7423(3) 0.43045(12) 0.0606(8) Uani 1 1 d . . . . .
H13 H -0.255527 -0.818043 0.422979 0.073 Uiso 1 1 calc R . . . .
C14 C -0.18545(8) -0.0644(3) 0.41460(11) 0.0561(8) Uani 1 1 d . . . . .
C15 C -0.20511(9) -0.1791(3) 0.42478(11) 0.0543(8) Uani 1 1 d . . . . .
C16 C -0.29869(9) -0.5198(3) 0.45192(13) 0.0589(8) Uani 1 1 d . . . . .
H16 H -0.309869 -0.444197 0.459348 0.071 Uiso 1 1 calc R . . . .
C17 C -0.31747(9) -0.6282(3) 0.45335(12) 0.0599(8) Uani 1 1 d . . . . .
H17 H -0.341327 -0.625874 0.461550 0.072 Uiso 1 1 calc R . . . .
C18 C -0.26048(9) -0.2884(3) 0.42469(13) 0.0627(9) Uani 1 1 d . . . . .
H18 H -0.285264 -0.286942 0.420432 0.075 Uiso 1 1 calc R . . . .
C19 C -0.24215(9) -0.1813(4) 0.41885(14) 0.0637(9) Uani 1 1 d . . . . .
H19 H -0.254490 -0.107122 0.410683 0.076 Uiso 1 1 calc R . . . .


_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 O2 1.461(3) . ?
S1 O3 1.450(3) . ?
S1 O5 1.446(3) . ?
S1 C3 1.770(3) . ?
S2 O1 1.479(2) . ?
S2 O4 1.446(3) . ?
S2 O6 1.437(3) . ?
S2 C1 1.775(3) . ?
C1 C21 1.378(6) . ?
C1 C26 1.346(6) . ?
C3 C20 1.388(5) . ?
C3 C23 1.346(5) . ?
C6 C8 1.482(4) . ?
C6 C25 1.382(6) . ?
C6 C27 1.367(6) . ?
C7 C8 1.502(4) . ?
C7 C22 1.367(6) . ?
C7 C24 1.394(6) . ?
C8 C8 1.351(6) 2_455 ?
C20 C24 1.371(5) . ?
C21 C25 1.372(5) . ?
C22 C23 1.383(6) . ?
C26 C27 1.363(6) . ?
O7 C29 1.202(5) . ?
N5 C28 1.450(8) . ?
N5 C29 1.274(7) . ?
N5 C30 1.450(7) . ?
C29 C31 1.669(9) . ?
N1 C14 1.318(4) . ?
N2 C12 1.307(4) . ?
N3 C12 1.314(4) . ?
N4 C14 1.313(4) . ?
C2 C5 1.483(5) . ?
C2 C9 1.389(5) . ?
C2 C16 1.398(4) . ?
C4 C10 1.376(5) . ?
C4 C15 1.396(5) . ?
C5 C10 1.397(4) . ?
C5 C18 1.397(5) . ?
C9 C13 1.373(5) . ?
C11 C12 1.478(5) . ?
C11 C13 1.385(5) . ?
C11 C17 1.391(5) . ?
C14 C15 1.470(5) . ?
C15 C19 1.405(5) . ?
C16 C17 1.367(5) . ?
C18 C19 1.357(5) . ?

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
O2 S1 C3 105.77(16) . . ?
O3 S1 O2 112.15(15) . . ?
O3 S1 C3 106.48(15) . . ?
O5 S1 O2 112.89(16) . . ?
O5 S1 O3 112.99(17) . . ?
O5 S1 C3 105.86(16) . . ?
O1 S2 C1 105.60(15) . . ?
O4 S2 O1 110.80(16) . . ?
O4 S2 C1 106.03(15) . . ?
O6 S2 O1 112.72(16) . . ?
O6 S2 O4 114.24(19) . . ?
O6 S2 C1 106.75(16) . . ?
C21 C1 S2 120.9(3) . . ?
C26 C1 S2 120.1(3) . . ?
C26 C1 C21 119.0(3) . . ?
C20 C3 S1 118.9(3) . . ?
C23 C3 S1 121.4(3) . . ?
C23 C3 C20 119.6(3) . . ?
C25 C6 C8 121.8(3) . . ?
C27 C6 C8 121.0(3) . . ?
C27 C6 C25 117.2(3) . . ?
C22 C7 C8 119.6(3) . . ?
C22 C7 C24 118.0(3) . . ?
C24 C7 C8 122.3(3) . . ?
C6 C8 C7 114.8(2) . . ?
C8 C8 C6 123.4(4) 2_455 . ?
C8 C8 C7 121.7(4) 2_455 . ?
C24 C20 C3 119.6(4) . . ?
C25 C21 C1 120.1(4) . . ?
C7 C22 C23 120.9(4) . . ?
C3 C23 C22 120.8(4) . . ?
C20 C24 C7 120.9(4) . . ?
C21 C25 C6 120.9(4) . . ?
C1 C26 C27 120.8(4) . . ?
C26 C27 C6 121.8(4) . . ?
C28 N5 C30 125.1(6) . . ?
C29 N5 C28 110.1(5) . . ?
C29 N5 C30 123.9(8) . . ?
O7 C29 N5 129.5(7) . . ?
O7 C29 C31 116.1(6) . . ?
N5 C29 C31 114.4(5) . . ?
C9 C2 C5 121.8(3) . . ?
C9 C2 C16 117.1(3) . . ?
C16 C2 C5 121.1(3) . . ?
C10 C4 C15 120.5(3) . . ?
C10 C5 C2 121.2(3) . . ?
C10 C5 C18 117.5(3) . . ?
C18 C5 C2 121.2(3) . . ?
C13 C9 C2 121.7(3) . . ?
C4 C10 C5 121.4(3) . . ?
C13 C11 C12 120.6(3) . . ?
C13 C11 C17 118.2(3) . . ?
C17 C11 C12 121.2(3) . . ?
N2 C12 N3 120.1(3) . . ?
N2 C12 C11 120.2(3) . . ?
N3 C12 C11 119.7(3) . . ?
C9 C13 C11 120.7(3) . . ?
N1 C14 C15 119.9(3) . . ?
N4 C14 N1 120.3(3) . . ?
N4 C14 C15 119.8(3) . . ?
C4 C15 C14 121.4(3) . . ?
C4 C15 C19 117.8(3) . . ?
C19 C15 C14 120.8(3) . . ?
C17 C16 C2 121.4(3) . . ?
C16 C17 C11 120.9(3) . . ?
C19 C18 C5 121.3(3) . . ?
C18 C19 C15 121.3(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 C3 C20 C24 -179.5(4) . . . . ?
S1 C3 C23 C22 179.0(4) . . . . ?
S2 C1 C21 C25 -179.7(4) . . . . ?
S2 C1 C26 C27 178.9(4) . . . . ?
O1 S2 C1 C21 83.8(3) . . . . ?
O1 S2 C1 C26 -93.6(4) . . . . ?
O2 S1 C3 C20 73.4(3) . . . . ?
O2 S1 C3 C23 -103.8(4) . . . . ?
O3 S1 C3 C20 -46.1(4) . . . . ?
O3 S1 C3 C23 136.7(4) . . . . ?
O4 S2 C1 C21 -33.9(4) . . . . ?
O4 S2 C1 C26 148.7(4) . . . . ?
O5 S1 C3 C20 -166.6(3) . . . . ?
O5 S1 C3 C23 16.2(4) . . . . ?
O6 S2 C1 C21 -156.1(3) . . . . ?
O6 S2 C1 C26 26.6(4) . . . . ?
C1 C21 C25 C6 -0.4(7) . . . . ?
C1 C26 C27 C6 2.1(9) . . . . ?
C3 C20 C24 C7 -0.3(7) . . . . ?
C7 C22 C23 C3 1.2(8) . . . . ?
C8 C6 C25 C21 -180.0(4) . . . . ?
C8 C6 C27 C26 179.1(5) . . . . ?
C8 C7 C22 C23 -179.6(4) . . . . ?
C8 C7 C24 C20 179.1(4) . . . . ?
C20 C3 C23 C22 1.8(7) . . . . ?
C21 C1 C26 C27 1.5(8) . . . . ?
C22 C7 C8 C6 50.9(5) . . . . ?
C22 C7 C8 C8 -129.7(3) . . . 2_455 ?
C22 C7 C24 C20 3.2(7) . . . . ?
C23 C3 C20 C24 -2.2(7) . . . . ?
C24 C7 C8 C6 -124.9(4) . . . . ?
C24 C7 C8 C8 54.4(4) . . . 2_455 ?
C24 C7 C22 C23 -3.6(7) . . . . ?
C25 C6 C8 C7 -121.9(4) . . . . ?
C25 C6 C8 C8 58.8(4) . . . 2_455 ?
C25 C6 C27 C26 -4.6(7) . . . . ?
C26 C1 C21 C25 -2.3(7) . . . . ?
C27 C6 C8 C7 54.3(5) . . . . ?
C27 C6 C8 C8 -125.1(4) . . . 2_455 ?
C27 C6 C25 C21 3.8(7) . . . . ?
C28 N5 C29 O7 4.8(10) . . . . ?
C28 N5 C29 C31 -173.4(7) . . . . ?
C30 N5 C29 O7 174.5(7) . . . . ?
C30 N5 C29 C31 -3.7(10) . . . . ?
N1 C14 C15 C4 -27.6(4) . . . . ?
N1 C14 C15 C19 155.0(3) . . . . ?
N4 C14 C15 C4 151.8(3) . . . . ?
N4 C14 C15 C19 -25.6(4) . . . . ?
C2 C5 C10 C4 175.6(2) . . . . ?
C2 C5 C18 C19 -175.9(3) . . . . ?
C2 C9 C13 C11 -0.1(5) . . . . ?
C2 C16 C17 C11 0.3(5) . . . . ?
C4 C15 C19 C18 -1.8(5) . . . . ?
C5 C2 C9 C13 -178.6(3) . . . . ?
C5 C2 C16 C17 178.5(3) . . . . ?
C5 C18 C19 C15 0.1(5) . . . . ?
C9 C2 C5 C10 -25.3(4) . . . . ?
C9 C2 C5 C18 152.6(3) . . . . ?
C9 C2 C16 C17 0.0(4) . . . . ?
C10 C4 C15 C14 -176.0(3) . . . . ?
C10 C4 C15 C19 1.4(4) . . . . ?
C10 C5 C18 C19 2.0(5) . . . . ?
C12 C11 C13 C9 179.9(3) . . . . ?
C12 C11 C17 C16 180.0(3) . . . . ?
C13 C11 C12 N2 148.1(3) . . . . ?
C13 C11 C12 N3 -31.1(4) . . . . ?
C13 C11 C17 C16 -0.5(4) . . . . ?
C14 C15 C19 C18 175.7(3) . . . . ?
C15 C4 C10 C5 0.7(4) . . . . ?
C16 C2 C5 C10 156.3(3) . . . . ?
C16 C2 C5 C18 -25.8(4) . . . . ?
C16 C2 C9 C13 -0.1(4) . . . . ?
C17 C11 C12 N2 -32.4(4) . . . . ?
C17 C11 C12 N3 148.4(3) . . . . ?
C17 C11 C13 C9 0.4(4) . . . . ?
C18 C5 C10 C4 -2.4(4) . . . . ?

_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
;
####################################################################### 
# 
# 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_0417zty_cu
_database_code_depnum_ccdc_archive 'CCDC 2330877'
loop_
_audit_author_name
_audit_author_address
'Mingfeng Huang'
;Shaanxi University of Science and Technology
China
;
_audit_update_record             
;
2024-02-05 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;
_audit_creation_date             2024-01-19
_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         'C26 H16 O12 S4, 4(H2 O), 2(C8 H12 N4)'
_chemical_formula_sum            'C42 H48 N8 O16 S4'
_chemical_formula_weight         1049.12
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9205(2)
_cell_length_b                   27.6064(4)
_cell_length_c                   15.3072(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.7185(7)
_cell_angle_gamma                90
_cell_volume                     4998.72(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9744
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      69.99
_cell_measurement_theta_min      3.54
_shelx_estimated_absorpt_T_max   0.609
_shelx_estimated_absorpt_T_min   0.575
_exptl_absorpt_coefficient_mu    2.395
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5358
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1289 before and 0.0531 after correction.
The Ratio of minimum to maximum transmission is 0.7113.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            51845
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        65.995
_diffrn_reflns_theta_max         65.995
_diffrn_reflns_theta_min         3.202
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8056
_reflns_number_total             8696
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.226
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         8696
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0895
_refine_ls_restrained_S_all      1.092
_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)+(0.1272P)²+17.6650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2377
_refine_ls_wR_factor_ref         0.2409
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O10) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O12) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Free rotating group:
 O13(H13A,H13B), O14(H14A,H14B), O15(H15A,H15B), O16(H16A,H16B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C32(H32), C36(H36), C38(H38), C40(H40), C41(H41)
3.c X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), N5(H5A,H5B), N6(H6A,H6B),
 N7(H7A,H7B), N8(H8A,H8B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.09671(8) 0.11249(3) 0.27434(7) 0.0239(2) Uani 1 1 d . . . . .
S2 S -0.49371(9) 0.35990(4) 0.06227(7) 0.0292(3) Uani 1 1 d . . . . .
S3 S -0.44596(11) 0.39585(4) 0.61009(9) 0.0403(3) Uani 1 1 d . . . . .
S4 S 0.04980(12) 0.10151(6) 0.80590(12) 0.0644(5) Uani 1 1 d . . . . .
O1 O 0.0708(3) 0.12736(11) 0.1760(2) 0.0328(7) Uani 1 1 d . . . . .
O2 O 0.2140(2) 0.11820(11) 0.3373(2) 0.0329(7) Uani 1 1 d . . . . .
O3 O -0.6091(3) 0.34335(11) 0.0386(2) 0.0344(7) Uani 1 1 d . . . . .
O4 O -0.4808(3) 0.41153(11) 0.0830(2) 0.0431(8) Uani 1 1 d . . . . .
O5 O 0.0524(3) 0.06370(10) 0.2764(2) 0.0340(7) Uani 1 1 d . . . . .
O6 O -0.4523(3) 0.34518(12) -0.0089(2) 0.0399(8) Uani 1 1 d . . . . .
O7 O 0.0954(6) 0.0647(3) 0.7724(5) 0.132(3) Uani 1 1 d . U . . .
O8 O -0.0354(5) 0.0894(2) 0.8363(4) 0.097(2) Uani 1 1 d . . . . .
O9 O 0.1358(7) 0.1275(3) 0.8865(5) 0.142(3) Uani 1 1 d . . . . .
C1 C -0.2648(3) 0.27685(14) 0.3256(3) 0.0229(8) Uani 1 1 d . . . . .
C2 C -0.2497(3) 0.28441(14) 0.5191(3) 0.0224(8) Uani 1 1 d . . . . .
C3 C 0.0699(3) 0.18377(15) 0.3891(3) 0.0257(8) Uani 1 1 d . . . . .
H3 H 0.150093 0.185153 0.418865 0.031 Uiso 1 1 calc R . . . .
C4 C 0.0174(3) 0.15147(13) 0.3160(3) 0.0202(7) Uani 1 1 d . . . . .
C5 C -0.1636(3) 0.17974(15) 0.3023(3) 0.0266(8) Uani 1 1 d . . . . .
H5 H -0.243757 0.178474 0.271669 0.032 Uiso 1 1 calc R . . . .
C6 C -0.3003(3) 0.36748(14) 0.5316(3) 0.0253(8) Uani 1 1 d . . . . .
H6 H -0.292714 0.401037 0.521762 0.030 Uiso 1 1 calc R . . . .
C7 C -0.1126(3) 0.21258(14) 0.3759(3) 0.0236(8) Uani 1 1 d . . . . .
C8 C -0.4519(3) 0.29390(15) 0.2069(3) 0.0275(9) Uani 1 1 d . . . . .
H8 H -0.530721 0.287412 0.179722 0.033 Uiso 1 1 calc R . . . .
C9 C -0.1001(3) 0.14900(15) 0.2729(3) 0.0254(8) Uani 1 1 d . . . . .
H9 H -0.136152 0.126203 0.223504 0.030 Uiso 1 1 calc R . . . .
C10 C -0.1170(3) 0.21258(15) 0.5695(3) 0.0242(8) Uani 1 1 d . . . . .
C11 C -0.1824(3) 0.24764(14) 0.4934(3) 0.0240(8) Uani 1 1 d . . . . .
C12 C -0.1855(3) 0.24612(15) 0.4047(3) 0.0252(8) Uani 1 1 d . . . . .
C13 C -0.2386(3) 0.33405(15) 0.5061(3) 0.0262(8) Uani 1 1 d . . . . .
H13 H -0.187685 0.344754 0.479420 0.031 Uiso 1 1 calc R . . . .
C14 C -0.1267(4) 0.16275(16) 0.5520(3) 0.0335(9) Uani 1 1 d . . . . .
H14 H -0.171548 0.151456 0.489457 0.040 Uiso 1 1 calc R . . . .
C15 C -0.2929(4) 0.34064(16) 0.2102(3) 0.0291(9) Uani 1 1 d . . . . .
H15 H -0.263624 0.366293 0.185566 0.035 Uiso 1 1 calc R . . . .
C16 C -0.2219(3) 0.31410(15) 0.2880(3) 0.0262(8) Uani 1 1 d . . . . .
H16 H -0.143344 0.321265 0.315933 0.031 Uiso 1 1 calc R . . . .
C17 C -0.3801(3) 0.26763(15) 0.2855(3) 0.0272(8) Uani 1 1 d . . . . .
H17 H -0.410331 0.243152 0.312082 0.033 Uiso 1 1 calc R . . . .
C18 C -0.4073(3) 0.32951(14) 0.1686(3) 0.0244(8) Uani 1 1 d . . . . .
C19 C -0.0506(3) 0.22801(16) 0.6613(3) 0.0288(9) Uani 1 1 d . . . . .
H19 H -0.042306 0.261670 0.675288 0.035 Uiso 1 1 calc R . . . .
C20 C -0.3249(3) 0.26941(15) 0.5582(3) 0.0266(8) Uani 1 1 d . . . . .
H20 H -0.333414 0.235864 0.567508 0.032 Uiso 1 1 calc R . . . .
C21 C -0.3738(3) 0.35209(15) 0.5716(3) 0.0248(8) Uani 1 1 d . . . . .
C22 C 0.0050(3) 0.21447(15) 0.4194(3) 0.0279(9) Uani 1 1 d . . . . .
H22 H 0.041224 0.236752 0.469816 0.033 Uiso 1 1 calc R . . . .
C23 C -0.3873(3) 0.30306(16) 0.5838(3) 0.0280(9) Uani 1 1 d . . . . .
H23 H -0.439178 0.292570 0.609598 0.034 Uiso 1 1 calc R . . . .
C24 C -0.0726(4) 0.12953(18) 0.6233(4) 0.0398(11) Uani 1 1 d . . . . .
H24 H -0.079912 0.095809 0.609850 0.048 Uiso 1 1 calc R . . . .
C25 C 0.0045(4) 0.1943(2) 0.7335(3) 0.0379(11) Uani 1 1 d . . . . .
H25 H 0.050565 0.205009 0.796151 0.046 Uiso 1 1 calc R . . . .
C26 C -0.0087(4) 0.14552(18) 0.7130(4) 0.0392(11) Uani 1 1 d . . . . .
O10 O -0.4922(7) 0.4288(3) 0.5379(5) 0.147(4) Uani 1 1 d . U . . .
O11 O -0.3567(6) 0.4224(2) 0.6862(6) 0.120(3) Uani 1 1 d . U . . .
O12 O -0.5097(6) 0.3705(2) 0.6522(5) 0.107(2) Uani 1 1 d . U . . .
O13 O -0.3322(4) 0.51940(18) 0.5953(3) 0.0669(12) Uani 1 1 d . . . . .
H13A H -0.290991 0.544693 0.597656 0.100 Uiso 1 1 d G . . . .
H13B H -0.396733 0.525303 0.548302 0.100 Uiso 1 1 d G . . . .
O14 O -0.2452(5) 0.06522(17) 0.3733(4) 0.0779(14) Uani 1 1 d . . . . .
H14A H -0.173822 0.060455 0.386676 0.117 Uiso 1 1 d G . . . .
H14B H -0.264664 0.088468 0.331385 0.117 Uiso 1 1 d G . . . .
O15 O -0.1795(6) 0.0213(2) 0.6830(5) 0.0975(19) Uani 1 1 d . . . . .
H15A H -0.171985 -0.004113 0.718709 0.146 Uiso 1 1 d G . . . .
H15B H -0.110679 0.028939 0.691745 0.146 Uiso 1 1 d G . . . .
O16 O -0.2846(9) 0.0221(2) 0.5147(8) 0.164(4) Uani 1 1 d . . . . .
H16A H -0.266880 0.036670 0.472210 0.246 Uiso 1 1 d G . . . .
H16B H -0.313160 0.044807 0.537633 0.246 Uiso 1 1 d G . . . .
N1 N -0.6577(4) 0.24339(17) 0.4307(3) 0.0493(11) Uani 1 1 d . . . . .
H1A H -0.653656 0.215626 0.460084 0.059 Uiso 1 1 calc R . . . .
H1B H -0.651747 0.270830 0.461575 0.059 Uiso 1 1 calc R . . . .
N2 N -0.6814(5) 0.20392(16) 0.2943(4) 0.0637(15) Uani 1 1 d . . . . .
H2A H -0.677654 0.175746 0.322325 0.076 Uiso 1 1 calc R . . . .
H2B H -0.691390 0.205087 0.233982 0.076 Uiso 1 1 calc R . . . .
N3 N -0.7006(5) 0.46714(16) 0.2079(4) 0.0613(14) Uani 1 1 d . . . . .
H3A H -0.706972 0.495850 0.181264 0.074 Uiso 1 1 calc R . . . .
H3B H -0.688239 0.464768 0.268638 0.074 Uiso 1 1 calc R . . . .
N4 N -0.7275(4) 0.42954(17) 0.0672(4) 0.0564(13) Uani 1 1 d . . . . .
H4A H -0.734358 0.457648 0.038304 0.068 Uiso 1 1 calc R . . . .
H4B H -0.732934 0.402473 0.035334 0.068 Uiso 1 1 calc R . . . .
C27 C -0.6100(4) 0.32939(17) 0.3410(4) 0.0437(12) Uani 1 1 d . . . . .
H27 H -0.556412 0.324871 0.404733 0.052 Uiso 1 1 calc R . . . .
C28 C -0.7669(4) 0.34171(19) 0.1552(4) 0.0407(11) Uani 1 1 d . . . . .
H28 H -0.820825 0.346315 0.091637 0.049 Uiso 1 1 calc R . . . .
C29 C -0.7570(4) 0.29727(18) 0.1986(4) 0.0392(11) Uani 1 1 d . . . . .
H29 H -0.802464 0.270859 0.164582 0.047 Uiso 1 1 calc R . . . .
C30 C -0.6723(4) 0.24388(18) 0.3421(4) 0.0426(12) Uani 1 1 d . . . . .
C31 C -0.6977(4) 0.37985(17) 0.2045(4) 0.0409(11) Uani 1 1 d . . . . .
C32 C -0.6178(5) 0.37326(18) 0.2976(4) 0.0465(12) Uani 1 1 d . . . . .
H32 H -0.569175 0.399087 0.330466 0.056 Uiso 1 1 calc R . . . .
C33 C -0.6802(4) 0.29119(16) 0.2925(3) 0.0363(10) Uani 1 1 d . . . . .
C34 C -0.7093(5) 0.42802(19) 0.1573(4) 0.0480(13) Uani 1 1 d . . . . .
N5 N -0.4790(3) 0.59226(14) 0.1720(3) 0.0325(8) Uani 1 1 d . . . . .
H5A H -0.519088 0.606985 0.117905 0.039 Uiso 1 1 calc R . . . .
H5B H -0.477367 0.603824 0.226108 0.039 Uiso 1 1 calc R . . . .
N6 N -0.4219(3) 0.53482(14) 0.0932(3) 0.0385(9) Uani 1 1 d . . . . .
H6A H -0.461177 0.548711 0.037932 0.046 Uiso 1 1 calc R . . . .
H6B H -0.382517 0.508479 0.095547 0.046 Uiso 1 1 calc R . . . .
N7 N -0.1229(3) 0.47751(12) 0.6028(2) 0.0271(7) Uani 1 1 d . . . . .
H7A H -0.074483 0.464373 0.655837 0.033 Uiso 1 1 calc R . . . .
H7B H -0.170815 0.499639 0.605020 0.033 Uiso 1 1 calc R . . . .
N8 N -0.0546(3) 0.43155(12) 0.5133(2) 0.0270(7) Uani 1 1 d . . . . .
H8A H -0.005016 0.417651 0.564952 0.032 Uiso 1 1 calc R . . . .
H8B H -0.057516 0.423438 0.456794 0.032 Uiso 1 1 calc R . . . .
C35 C -0.4221(3) 0.55339(15) 0.1720(3) 0.0292(9) Uani 1 1 d . . . . .
C36 C -0.3402(5) 0.47968(17) 0.2693(4) 0.0541(16) Uani 1 1 d . . . . .
H36 H -0.382750 0.460142 0.215729 0.065 Uiso 1 1 calc R . . . .
C37 C -0.3520(4) 0.52985(15) 0.2640(3) 0.0308(9) Uani 1 1 d . . . . .
C38 C -0.2661(5) 0.45844(16) 0.3531(3) 0.0492(14) Uani 1 1 d . . . . .
H38 H -0.256167 0.424287 0.356611 0.059 Uiso 1 1 calc R . . . .
C39 C -0.1238(3) 0.46418(14) 0.5207(3) 0.0238(8) Uani 1 1 d . . . . .
C40 C -0.2942(3) 0.55797(14) 0.3437(3) 0.0253(8) Uani 1 1 d . . . . .
H40 H -0.303935 0.592126 0.340456 0.030 Uiso 1 1 calc R . . . .
C41 C -0.2226(3) 0.53662(14) 0.4279(3) 0.0254(8) Uani 1 1 d . . . . .
H41 H -0.184640 0.555903 0.483001 0.030 Uiso 1 1 calc R . . . .
C42 C -0.2065(3) 0.48695(14) 0.4316(3) 0.0262(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.463(3) . ?
S1 O2 1.440(3) . ?
S1 O5 1.469(3) . ?
S1 C4 1.773(4) . ?
S2 O3 1.459(3) . ?
S2 O4 1.455(3) . ?
S2 O6 1.452(3) . ?
S2 C18 1.771(4) . ?
S3 C21 1.765(4) . ?
S3 O10 1.369(6) . ?
S3 O11 1.465(7) . ?
S3 O12 1.417(6) . ?
S4 O7 1.372(7) . ?
S4 O8 1.398(5) . ?
S4 O9 1.473(8) . ?
S4 C26 1.790(4) . ?
C1 C12 1.496(5) . ?
C1 C16 1.398(6) . ?
C1 C17 1.387(6) . ?
C2 C11 1.489(5) . ?
C2 C13 1.400(6) . ?
C2 C20 1.394(6) . ?
C3 C4 1.377(5) . ?
C3 C22 1.395(6) . ?
C4 C9 1.392(5) . ?
C5 C7 1.389(6) . ?
C5 C9 1.376(6) . ?
C6 C13 1.375(6) . ?
C6 C21 1.388(6) . ?
C7 C12 1.507(5) . ?
C7 C22 1.393(6) . ?
C8 C17 1.392(6) . ?
C8 C18 1.382(6) . ?
C10 C11 1.489(5) . ?
C10 C14 1.398(6) . ?
C10 C19 1.386(6) . ?
C11 C12 1.344(6) . ?
C14 C24 1.382(6) . ?
C15 C16 1.384(6) . ?
C15 C18 1.388(6) . ?
C19 C25 1.400(6) . ?
C20 C23 1.385(6) . ?
C21 C23 1.387(6) . ?
C24 C26 1.360(8) . ?
C25 C26 1.378(7) . ?
N1 C30 1.292(7) . ?
N2 C30 1.303(7) . ?
N3 C34 1.307(8) . ?
N4 C34 1.303(7) . ?
C27 C32 1.366(7) . ?
C27 C33 1.394(7) . ?
C28 C29 1.377(7) . ?
C28 C31 1.391(7) . ?
C29 C33 1.389(7) . ?
C30 C33 1.493(6) . ?
C31 C32 1.395(7) . ?
C31 C34 1.491(7) . ?
N5 C35 1.301(6) . ?
N6 C35 1.312(6) . ?
N7 C39 1.305(5) . ?
N8 C39 1.305(5) . ?
C35 C37 1.483(6) . ?
C36 C37 1.392(6) . ?
C36 C38 1.385(6) . ?
C37 C40 1.384(6) . ?
C38 C42 1.383(6) . ?
C39 C42 1.491(5) . ?
C40 C41 1.380(6) . ?
C41 C42 1.385(6) . ?

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 O5 110.45(18) . . ?
O1 S1 C4 105.89(17) . . ?
O2 S1 O1 113.68(19) . . ?
O2 S1 O5 113.60(18) . . ?
O2 S1 C4 107.32(17) . . ?
O5 S1 C4 105.19(18) . . ?
O3 S2 C18 106.43(19) . . ?
O4 S2 O3 112.1(2) . . ?
O4 S2 C18 106.81(18) . . ?
O6 S2 O3 112.00(19) . . ?
O6 S2 O4 113.1(2) . . ?
O6 S2 C18 105.73(18) . . ?
O10 S3 C21 107.7(3) . . ?
O10 S3 O11 104.9(6) . . ?
O10 S3 O12 123.4(5) . . ?
O11 S3 C21 104.8(3) . . ?
O12 S3 C21 107.1(3) . . ?
O12 S3 O11 107.6(5) . . ?
O7 S4 O8 117.5(4) . . ?
O7 S4 O9 112.4(6) . . ?
O7 S4 C26 108.2(3) . . ?
O8 S4 O9 105.5(5) . . ?
O8 S4 C26 106.8(2) . . ?
O9 S4 C26 105.7(3) . . ?
C16 C1 C12 119.6(3) . . ?
C17 C1 C12 121.2(4) . . ?
C17 C1 C16 119.1(3) . . ?
C13 C2 C11 121.7(3) . . ?
C20 C2 C11 119.6(4) . . ?
C20 C2 C13 118.7(4) . . ?
C4 C3 C22 119.8(4) . . ?
C3 C4 S1 121.2(3) . . ?
C3 C4 C9 120.3(4) . . ?
C9 C4 S1 118.5(3) . . ?
C9 C5 C7 121.1(4) . . ?
C13 C6 C21 119.9(4) . . ?
C5 C7 C12 119.3(3) . . ?
C5 C7 C22 118.9(4) . . ?
C22 C7 C12 121.8(4) . . ?
C18 C8 C17 119.4(4) . . ?
C5 C9 C4 119.7(4) . . ?
C14 C10 C11 120.7(4) . . ?
C19 C10 C11 121.2(4) . . ?
C19 C10 C14 117.9(4) . . ?
C2 C11 C10 116.4(3) . . ?
C12 C11 C2 120.4(3) . . ?
C12 C11 C10 123.2(4) . . ?
C1 C12 C7 114.7(3) . . ?
C11 C12 C1 122.2(4) . . ?
C11 C12 C7 123.2(3) . . ?
C6 C13 C2 120.8(4) . . ?
C24 C14 C10 121.6(4) . . ?
C16 C15 C18 119.5(4) . . ?
C15 C16 C1 120.5(4) . . ?
C1 C17 C8 120.7(4) . . ?
C8 C18 S2 120.7(3) . . ?
C8 C18 C15 120.7(4) . . ?
C15 C18 S2 118.5(3) . . ?
C10 C19 C25 120.4(4) . . ?
C23 C20 C2 120.5(4) . . ?
C6 C21 S3 119.0(3) . . ?
C23 C21 S3 120.8(3) . . ?
C23 C21 C6 120.2(4) . . ?
C7 C22 C3 120.3(4) . . ?
C20 C23 C21 119.9(4) . . ?
C26 C24 C14 119.4(5) . . ?
C26 C25 C19 119.5(4) . . ?
C24 C26 S4 118.2(4) . . ?
C24 C26 C25 121.1(4) . . ?
C25 C26 S4 120.6(4) . . ?
C32 C27 C33 120.4(5) . . ?
C29 C28 C31 119.8(5) . . ?
C28 C29 C33 119.8(5) . . ?
N1 C30 N2 121.5(5) . . ?
N1 C30 C33 119.6(5) . . ?
N2 C30 C33 118.9(5) . . ?
C28 C31 C32 120.4(4) . . ?
C28 C31 C34 119.7(5) . . ?
C32 C31 C34 120.0(5) . . ?
C27 C32 C31 119.5(5) . . ?
C27 C33 C30 119.6(4) . . ?
C29 C33 C27 120.0(4) . . ?
C29 C33 C30 120.4(4) . . ?
N3 C34 C31 118.8(5) . . ?
N4 C34 N3 122.4(5) . . ?
N4 C34 C31 118.8(5) . . ?
N5 C35 N6 122.2(4) . . ?
N5 C35 C37 119.4(4) . . ?
N6 C35 C37 118.4(4) . . ?
C38 C36 C37 119.6(4) . . ?
C36 C37 C35 120.1(4) . . ?
C40 C37 C35 119.9(4) . . ?
C40 C37 C36 120.0(4) . . ?
C42 C38 C36 120.0(4) . . ?
N7 C39 N8 122.4(4) . . ?
N7 C39 C42 119.1(4) . . ?
N8 C39 C42 118.4(4) . . ?
C41 C40 C37 120.3(4) . . ?
C40 C41 C42 119.6(4) . . ?
C38 C42 C39 119.9(4) . . ?
C38 C42 C41 120.4(4) . . ?
C41 C42 C39 119.7(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 0.000 0.000 0.500 83.3 22.2 ?
2 0.157 0.187 0.039 43.7 17.1 ?
3 0.157 0.313 0.539 43.7 17.1 ?
4 0.000 0.500 0.000 83.3 22.2 ?
5 -0.157 0.687 0.461 43.7 17.1 ?
6 -0.157 0.813 -0.039 43.7 17.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
