# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
# 
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data_DAP-CAM
_database_code_depnum_ccdc_archive 'CCDC 2074400'
loop_
_audit_author_name
_audit_author_address
'Yan H. Wu'
;College of Chemistry, Liaoning University
China
;
_audit_update_record             
;
2021-06-06 deposited with the CCDC.	2021-07-30 downloaded from the CCDC.
;
_audit_creation_date             2021-01-03
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H15 O4 S, C12 H13 N2 O2 S'
_chemical_formula_sum            'C22 H28 N2 O6 S2'
_chemical_formula_weight         480.58
_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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   6.3273(4)
_cell_length_b                   12.3383(7)
_cell_length_c                   29.2787(16)
_cell_angle_alpha                90
_cell_angle_beta                 95.255(2)
_cell_angle_gamma                90
_cell_volume                     2276.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.291
_cell_measurement_theta_min      3.233
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.924
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            27753
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.233
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3415
_reflns_number_total             3947
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3947
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0821
_refine_ls_restrained_S_all      1.223
_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)+(0.0539P)²+4.9313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.1853
_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 C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C19(H19A,H19B), C18(H18A,H18B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C11(H11), C12(H12), C2(H2), C4(H4), C1(H1), C5(H5)
2.d Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C)
;
_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 0.82446(17) 0.30392(9) 0.41732(4) 0.0397(3) Uani 1 1 d . . . . .
S1 S 0.5929(2) 0.21874(9) 0.75049(4) 0.0506(4) Uani 1 1 d . . . . .
O4 O 0.9274(5) 0.3840(3) 0.39071(11) 0.0514(8) Uani 1 1 d . . . . .
N2 N 0.7132(6) 0.6312(3) 0.65111(12) 0.0389(8) Uani 1 1 d . . . . .
H2A H 0.6063 0.6423 0.6297 0.047 Uiso 1 1 calc GR . . . .
H2B H 0.8351 0.6307 0.6382 0.047 Uiso 1 1 calc GR . . . .
H2C H 0.7158 0.6840 0.6719 0.047 Uiso 1 1 calc GR . . . .
O5 O 0.8670(6) 0.1947(3) 0.40494(12) 0.0667(10) Uani 1 1 d . . . . .
O2 O 0.3768(7) 0.2209(3) 0.76173(14) 0.0755(13) Uani 1 1 d . . . . .
O3 O 0.6000(5) 0.3255(4) 0.41663(13) 0.0738(12) Uani 1 1 d . . . . .
O1 O 0.7601(8) 0.2124(3) 0.78652(11) 0.0802(14) Uani 1 1 d . . . . .
C10 C 0.6843(6) 0.5272(3) 0.67344(12) 0.0288(9) Uani 1 1 d . . . . .
C3 C 0.6199(7) 0.1125(3) 0.71253(14) 0.0364(10) Uani 1 1 d . . . . .
C7 C 0.6312(7) 0.3393(3) 0.71953(13) 0.0356(10) Uani 1 1 d . . . . .
N1 N 0.6947(12) -0.1342(4) 0.61958(19) 0.0618(13) Uani 1 1 d . . . . .
C9 C 0.8581(7) 0.4791(3) 0.69625(14) 0.0381(10) Uani 1 1 d . . . . .
H9 H 0.9921 0.5099 0.6959 0.046 Uiso 1 1 calc R . . . .
C8 C 0.8300(7) 0.3834(3) 0.72000(14) 0.0412(10) Uani 1 1 d . . . . .
H8 H 0.9453 0.3495 0.7361 0.049 Uiso 1 1 calc R . . . .
C6 C 0.6700(7) -0.0533(3) 0.65021(15) 0.0401(10) Uani 1 1 d . . . . .
C11 C 0.4869(7) 0.4831(3) 0.67206(15) 0.0383(10) Uani 1 1 d . . . . .
H11 H 0.3722 0.5167 0.6557 0.046 Uiso 1 1 calc R . . . .
C12 C 0.4596(7) 0.3875(3) 0.69545(15) 0.0420(10) Uani 1 1 d . . . . .
H12 H 0.3259 0.3560 0.6949 0.050 Uiso 1 1 calc R . . . .
C2 C 0.8203(7) 0.0729(4) 0.70636(15) 0.0437(11) Uani 1 1 d . . . . .
H2 H 0.9387 0.1024 0.7230 0.052 Uiso 1 1 calc R . . . .
C4 C 0.4462(7) 0.0681(4) 0.68744(18) 0.0488(12) Uani 1 1 d . . . . .
H4 H 0.3111 0.0943 0.6913 0.059 Uiso 1 1 calc R . . . .
O6 O 1.1785(7) 0.1269(4) 0.49323(17) 0.0903(14) Uani 1 1 d . . . . .
C1 C 0.8449(7) -0.0090(4) 0.67605(16) 0.0457(11) Uani 1 1 d . . . . .
H1 H 0.9799 -0.0357 0.6726 0.055 Uiso 1 1 calc R . . . .
C5 C 0.4704(8) -0.0137(4) 0.65704(18) 0.0515(12) Uani 1 1 d . . . . .
H5 H 0.3513 -0.0433 0.6407 0.062 Uiso 1 1 calc R . . . .
C13 C 0.9331(9) 0.3259(4) 0.47443(16) 0.0546(13) Uani 1 1 d . . . . .
H13A H 1.0862 0.3293 0.4744 0.066 Uiso 1 1 calc R . . . .
H13B H 0.8859 0.3965 0.4839 0.066 Uiso 1 1 calc R . . . .
C14 C 0.8823(8) 0.2443(4) 0.51057(16) 0.0553(13) Uani 1 1 d . . . . .
C15 C 1.0505(9) 0.1526(5) 0.51872(19) 0.0601(14) Uani 1 1 d . . . . .
C19 C 0.6697(9) 0.1769(5) 0.50386(18) 0.0634(15) Uani 1 1 d . . . . .
H19A H 0.5511 0.2225 0.4928 0.076 Uiso 1 1 calc R . . . .
H19B H 0.6819 0.1176 0.4825 0.076 Uiso 1 1 calc R . . . .
C18 C 0.6432(10) 0.1349(6) 0.5518(2) 0.0820(19) Uani 1 1 d . . . . .
H18A H 0.5150 0.1633 0.5631 0.098 Uiso 1 1 calc R . . . .
H18B H 0.6377 0.0563 0.5522 0.098 Uiso 1 1 calc R . . . .
C17 C 0.8381(11) 0.1760(5) 0.57993(19) 0.0748(17) Uani 1 1 d . . . . .
H17 H 0.8276 0.1769 0.6131 0.090 Uiso 1 1 calc R . . . .
C16 C 1.0199(11) 0.1063(6) 0.5644(2) 0.084(2) Uani 1 1 d . . . . .
H16A H 1.1473 0.1135 0.5853 0.101 Uiso 1 1 calc R . . . .
H16B H 0.9800 0.0304 0.5621 0.101 Uiso 1 1 calc R . . . .
C20 C 0.8802(11) 0.2835(5) 0.5595(2) 0.0771(18) Uani 1 1 d . . . . .
C22 C 1.0917(12) 0.3362(6) 0.5777(2) 0.093(2) Uani 1 1 d . . . . .
H22A H 1.2056 0.2859 0.5749 0.140 Uiso 1 1 calc GR . . . .
H22B H 1.0865 0.3552 0.6094 0.140 Uiso 1 1 calc GR . . . .
H22C H 1.1149 0.4002 0.5603 0.140 Uiso 1 1 calc GR . . . .
C21 C 0.7001(12) 0.3685(7) 0.5634(3) 0.107(3) Uani 1 1 d . . . . .
H21A H 0.7456 0.4378 0.5530 0.160 Uiso 1 1 calc GR . . . .
H21B H 0.6688 0.3740 0.5948 0.160 Uiso 1 1 calc GR . . . .
H21C H 0.5751 0.3460 0.5447 0.160 Uiso 1 1 calc GR . . . .
H1A H 0.590(9) -0.146(4) 0.6036(19) 0.052(19) Uiso 1 1 d . . . . .
H1B H 0.800(9) -0.143(5) 0.6111(19) 0.050(19) Uiso 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
S2 O4 1.450(3) . ?
S2 O5 1.428(4) . ?
S2 O3 1.443(4) . ?
S2 C13 1.770(5) . ?
S1 O2 1.436(4) . ?
S1 O1 1.426(4) . ?
S1 C3 1.737(4) . ?
S1 C7 1.771(4) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C10 1.459(5) . ?
C10 C9 1.368(6) . ?
C10 C11 1.360(6) . ?
C3 C2 1.385(6) . ?
C3 C4 1.378(6) . ?
C7 C8 1.369(6) . ?
C7 C12 1.375(6) . ?
N1 C6 1.360(6) . ?
N1 H1A 0.79(5) . ?
N1 H1B 0.74(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.391(6) . ?
C8 H8 0.9300 . ?
C6 C1 1.394(6) . ?
C6 C5 1.385(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(6) . ?
C12 H12 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.364(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.364(7) . ?
O6 C15 1.194(6) . ?
C1 H1 0.9300 . ?
C5 H5 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.516(7) . ?
C14 C15 1.556(8) . ?
C14 C19 1.579(7) . ?
C14 C20 1.513(8) . ?
C15 C16 1.484(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.519(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.507(9) . ?
C17 H17 0.9800 . ?
C17 C16 1.538(9) . ?
C17 C20 1.489(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C20 C22 1.539(9) . ?
C20 C21 1.560(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

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
O4 S2 C13 104.4(2) . . ?
O5 S2 O4 113.8(2) . . ?
O5 S2 O3 112.2(3) . . ?
O5 S2 C13 108.6(2) . . ?
O3 S2 O4 110.9(2) . . ?
O3 S2 C13 106.3(2) . . ?
O2 S1 C3 108.2(2) . . ?
O2 S1 C7 106.2(2) . . ?
O1 S1 O2 119.3(3) . . ?
O1 S1 C3 108.8(2) . . ?
O1 S1 C7 107.3(2) . . ?
C3 S1 C7 106.30(18) . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C10 N2 H2A 109.5 . . ?
C10 N2 H2B 109.5 . . ?
C10 N2 H2C 109.5 . . ?
C9 C10 N2 118.1(4) . . ?
C11 C10 N2 119.4(4) . . ?
C11 C10 C9 122.5(4) . . ?
C2 C3 S1 119.6(3) . . ?
C4 C3 S1 121.4(3) . . ?
C4 C3 C2 119.0(4) . . ?
C8 C7 S1 119.8(3) . . ?
C8 C7 C12 121.0(4) . . ?
C12 C7 S1 119.2(3) . . ?
C6 N1 H1A 112(4) . . ?
C6 N1 H1B 119(5) . . ?
H1A N1 H1B 121(7) . . ?
C10 C9 H9 120.7 . . ?
C10 C9 C8 118.6(4) . . ?
C8 C9 H9 120.7 . . ?
C7 C8 C9 119.4(4) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
N1 C6 C1 120.8(5) . . ?
N1 C6 C5 121.0(5) . . ?
C5 C6 C1 118.2(4) . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.8(4) . . ?
C12 C11 H11 120.6 . . ?
C7 C12 C11 119.6(4) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C3 C2 H2 119.8 . . ?
C1 C2 C3 120.4(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4 119.7 . . ?
C6 C1 H1 119.6 . . ?
C2 C1 C6 120.8(4) . . ?
C2 C1 H1 119.6 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 H5 119.6 . . ?
S2 C13 H13A 107.8 . . ?
S2 C13 H13B 107.8 . . ?
H13A C13 H13B 107.2 . . ?
C14 C13 S2 118.0(3) . . ?
C14 C13 H13A 107.8 . . ?
C14 C13 H13B 107.8 . . ?
C13 C14 C15 113.9(4) . . ?
C13 C14 C19 119.7(4) . . ?
C15 C14 C19 101.5(4) . . ?
C20 C14 C13 118.0(5) . . ?
C20 C14 C15 98.8(4) . . ?
C20 C14 C19 101.8(4) . . ?
O6 C15 C14 126.2(5) . . ?
O6 C15 C16 127.8(6) . . ?
C16 C15 C14 105.9(5) . . ?
C14 C19 H19A 111.1 . . ?
C14 C19 H19B 111.1 . . ?
H19A C19 H19B 109.1 . . ?
C18 C19 C14 103.3(4) . . ?
C18 C19 H19A 111.1 . . ?
C18 C19 H19B 111.1 . . ?
C19 C18 H18A 111.0 . . ?
C19 C18 H18B 111.0 . . ?
H18A C18 H18B 109.0 . . ?
C17 C18 C19 103.7(5) . . ?
C17 C18 H18A 111.0 . . ?
C17 C18 H18B 111.0 . . ?
C18 C17 H17 114.8 . . ?
C18 C17 C16 104.3(6) . . ?
C16 C17 H17 114.8 . . ?
C20 C17 C18 104.4(5) . . ?
C20 C17 H17 114.8 . . ?
C20 C17 C16 102.3(5) . . ?
C15 C16 C17 102.3(5) . . ?
C15 C16 H16A 111.3 . . ?
C15 C16 H16B 111.3 . . ?
C17 C16 H16A 111.3 . . ?
C17 C16 H16B 111.3 . . ?
H16A C16 H16B 109.2 . . ?
C14 C20 C22 112.4(5) . . ?
C14 C20 C21 110.7(6) . . ?
C17 C20 C14 96.5(5) . . ?
C17 C20 C22 114.7(6) . . ?
C17 C20 C21 114.2(6) . . ?
C22 C20 C21 108.0(6) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_DAP-SSA
_database_code_depnum_ccdc_archive 'CCDC 2074401'
loop_
_audit_author_name
_audit_author_address
'Yan H. Wu'
;College of Chemistry, Liaoning University
China
;
_audit_update_record             
;
2021-06-06 deposited with the CCDC.	2021-07-30 downloaded from the CCDC.
;
_audit_creation_date             2021-03-30
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C7 H5 O6 S), C12 H14 N2 O2 S'
_chemical_formula_sum            'C26 H24 N2 O14 S3'
_chemical_formula_weight         684.65
_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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   39.252(5)
_cell_length_b                   13.2429(16)
_cell_length_c                   11.3983(15)
_cell_angle_alpha                90
_cell_angle_beta                 103.326(3)
_cell_angle_gamma                90
_cell_volume                     5765.4(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.338
_cell_measurement_theta_min      3.076
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.881
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1320 before and 0.0588 after correction.
The Ratio of minimum to maximum transmission is 0.9037.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23826
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         28.338
_diffrn_reflns_theta_min         3.077
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5866
_reflns_number_total             6897
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         6897
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.125
_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)+(0.0268P)²+38.7274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1612
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9022(17)
 0.0978(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C21(H21), C3(H3), C2(H2), C14(H14A), C25(H25), C6(H6), C12(H12),
 C8(H8), C5(H5), C11(H11), C24(H24), C15(H15), C9(H9)
3.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C)
3.c Idealised tetrahedral OH refined as rotating group:
 O8(H8A), O6(H6A), O12(H12A), O14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S3 S 0.94839(2) 0.53057(6) 0.19839(7) 0.02122(18) Uani 1 1 d . . . . .
S1 S 0.57106(2) 0.46848(7) 0.03039(9) 0.0293(2) Uani 1 1 d . . . . .
S2 S 0.76584(2) 0.80221(9) 0.26914(9) 0.0333(2) Uani 1 1 d . . . . .
O11 O 0.97186(6) 0.5318(2) 0.1167(2) 0.0308(6) Uani 1 1 d . . . . .
O7 O 0.92293(7) 0.6852(2) 0.5199(3) 0.0374(7) Uani 1 1 d . . . . .
O10 O 0.94867(7) 0.4358(2) 0.2612(3) 0.0404(7) Uani 1 1 d . . . . .
O9 O 0.95417(6) 0.6174(2) 0.2813(2) 0.0356(6) Uani 1 1 d . . . . .
O3 O 0.74201(8) 0.7188(3) 0.2716(3) 0.0454(8) Uani 1 1 d . . . . .
O2 O 0.55944(8) 0.4193(2) -0.0847(3) 0.0429(7) Uani 1 1 d . . . . .
O8 O 0.89684(7) 0.6930(3) 0.3237(3) 0.0427(8) Uani 1 1 d . . . . .
H8A H 0.9155 0.6691 0.3167 0.064 Uiso 1 1 calc GR . . . .
O1 O 0.57148(8) 0.4142(2) 0.1398(3) 0.0407(7) Uani 1 1 d . . . . .
N1 N 0.49468(8) 0.8553(2) 0.0316(3) 0.0284(6) Uani 1 1 d . . . . .
H1A H 0.4944 0.8872 -0.0373 0.034 Uiso 1 1 calc GR . . . .
H1B H 0.5064 0.8922 0.0931 0.034 Uiso 1 1 calc GR . . . .
H1C H 0.4728 0.8462 0.0391 0.034 Uiso 1 1 calc GR . . . .
O6 O 0.88702(7) 0.7379(3) 0.6775(3) 0.0453(8) Uani 1 1 d . . . . .
H6A H 0.9045 0.7201 0.6554 0.068 Uiso 1 1 calc GR . . . .
O4 O 0.75155(7) 0.8983(3) 0.2962(3) 0.0528(9) Uani 1 1 d . . . . .
O12 O 0.80994(7) 0.6608(3) -0.0767(3) 0.0528(9) Uani 1 1 d . . . . .
H12A H 0.7940 0.6210 -0.0754 0.079 Uiso 1 1 calc GR . . . .
O5 O 0.77828(8) 0.8040(3) 0.1585(3) 0.0557(10) Uani 1 1 d . . . . .
O14 O 0.81522(7) 0.4474(3) 0.1943(3) 0.0535(9) Uani 1 1 d . . . . .
H14 H 0.7961 0.4308 0.2055 0.080 Uiso 1 1 calc GR . . . .
N2 N 0.71747(8) 0.6107(3) 0.0654(3) 0.0406(9) Uani 1 1 d . . . . .
H2A H 0.7192 0.6388 -0.0039 0.049 Uiso 1 1 calc GR . . . .
H2B H 0.7315 0.5572 0.0804 0.049 Uiso 1 1 calc GR . . . .
H2C H 0.7237 0.6554 0.1248 0.049 Uiso 1 1 calc GR . . . .
O13 O 0.78158(7) 0.5395(3) 0.0488(3) 0.0579(10) Uani 1 1 d . . . . .
C18 C 0.83400(9) 0.7482(3) 0.3665(3) 0.0289(8) Uani 1 1 d . . . . .
H18 H 0.8356 0.7354 0.2878 0.035 Uiso 1 1 calc R . . . .
C1 C 0.51178(8) 0.7574(3) 0.0316(3) 0.0232(7) Uani 1 1 d . . . . .
C21 C 0.87639(8) 0.5168(3) 0.1388(3) 0.0249(7) Uani 1 1 d . . . . .
H21 H 0.8784 0.4710 0.2018 0.030 Uiso 1 1 calc R . . . .
C17 C 0.86323(9) 0.7341(3) 0.4619(3) 0.0266(7) Uani 1 1 d . . . . .
C19 C 0.89695(9) 0.7019(3) 0.4379(4) 0.0285(8) Uani 1 1 d . . . . .
C4 C 0.54619(9) 0.5790(3) 0.0296(3) 0.0252(7) Uani 1 1 d . . . . .
C20 C 0.90582(8) 0.5527(3) 0.1076(3) 0.0240(7) Uani 1 1 d . . . . .
C7 C 0.61406(9) 0.5151(3) 0.0404(3) 0.0277(7) Uani 1 1 d . . . . .
C3 C 0.54734(11) 0.6265(3) 0.1376(3) 0.0356(9) Uani 1 1 d . . . . .
H3 H 0.5599 0.5982 0.2093 0.043 Uiso 1 1 calc R . . . .
C16 C 0.86035(10) 0.7514(3) 0.5806(3) 0.0316(8) Uani 1 1 d . . . . .
C2 C 0.52964(11) 0.7170(3) 0.1387(3) 0.0336(8) Uani 1 1 d . . . . .
H2 H 0.5299 0.7498 0.2110 0.040 Uiso 1 1 calc R . . . .
C10 C 0.68117(9) 0.5791(3) 0.0569(3) 0.0314(8) Uani 1 1 d . . . . .
C13 C 0.80269(9) 0.7811(3) 0.3888(3) 0.0306(8) Uani 1 1 d . . . . .
C22 C 0.84325(9) 0.5494(3) 0.0754(3) 0.0286(8) Uani 1 1 d . . . . .
C23 C 0.84073(9) 0.6207(3) -0.0168(4) 0.0348(9) Uani 1 1 d . . . . .
C14 C 0.80006(10) 0.7984(4) 0.5069(4) 0.0380(9) Uani 1 1 d . . . . .
H14A H 0.7790 0.8204 0.5218 0.046 Uiso 1 1 calc R . . . .
C25 C 0.90315(10) 0.6190(4) 0.0114(4) 0.0375(9) Uani 1 1 d . . . . .
H25 H 0.9233 0.6404 -0.0114 0.045 Uiso 1 1 calc R . . . .
C6 C 0.50997(11) 0.7100(3) -0.0773(4) 0.0392(10) Uani 1 1 d . . . . .
H6 H 0.4972 0.7383 -0.1487 0.047 Uiso 1 1 calc R . . . .
C12 C 0.62189(11) 0.5679(4) -0.0548(4) 0.0419(10) Uani 1 1 d . . . . .
H12 H 0.6046 0.5815 -0.1236 0.050 Uiso 1 1 calc R . . . .
C8 C 0.63929(11) 0.4976(4) 0.1444(4) 0.0450(11) Uani 1 1 d . . . . .
H8 H 0.6335 0.4644 0.2091 0.054 Uiso 1 1 calc R . . . .
C5 C 0.52772(12) 0.6186(3) -0.0782(4) 0.0410(10) Uani 1 1 d . . . . .
H5 H 0.5271 0.5850 -0.1503 0.049 Uiso 1 1 calc R . . . .
C26 C 0.81073(9) 0.5126(3) 0.1049(4) 0.0353(9) Uani 1 1 d . . . . .
C11 C 0.65570(11) 0.6000(4) -0.0460(4) 0.0439(11) Uani 1 1 d . . . . .
H11 H 0.6614 0.6356 -0.1091 0.053 Uiso 1 1 calc R . . . .
C24 C 0.87085(10) 0.6531(4) -0.0504(4) 0.0449(11) Uani 1 1 d . . . . .
H24 H 0.8692 0.6976 -0.1145 0.054 Uiso 1 1 calc R . . . .
C15 C 0.82827(11) 0.7831(4) 0.6014(4) 0.0413(10) Uani 1 1 d . . . . .
H15 H 0.8261 0.7939 0.6799 0.050 Uiso 1 1 calc R . . . .
C9 C 0.67334(11) 0.5295(4) 0.1523(4) 0.0452(11) Uani 1 1 d . . . . .
H9 H 0.6906 0.5172 0.2217 0.054 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
S3 O11 1.453(2) . ?
S3 O10 1.444(3) . ?
S3 O9 1.472(3) . ?
S3 C20 1.775(3) . ?
S1 O2 1.442(3) . ?
S1 O1 1.436(3) . ?
S1 C4 1.758(4) . ?
S1 C7 1.776(4) . ?
S2 O3 1.452(3) . ?
S2 O4 1.453(3) . ?
S2 O5 1.454(3) . ?
S2 C13 1.767(4) . ?
O7 C19 1.234(4) . ?
O8 H8A 0.8200 . ?
O8 C19 1.307(5) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.460(4) . ?
O6 H6A 0.8200 . ?
O6 C16 1.347(4) . ?
O12 H12A 0.8200 . ?
O12 C23 1.352(4) . ?
O14 H14 0.8200 . ?
O14 C26 1.315(5) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C10 1.467(5) . ?
O13 C26 1.228(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.399(5) . ?
C18 C13 1.381(5) . ?
C1 C2 1.368(5) . ?
C1 C6 1.378(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.369(5) . ?
C21 C22 1.402(5) . ?
C17 C19 1.475(5) . ?
C17 C16 1.402(5) . ?
C4 C3 1.375(5) . ?
C4 C5 1.378(5) . ?
C20 C25 1.391(5) . ?
C7 C12 1.384(6) . ?
C7 C8 1.378(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.387(5) . ?
C16 C15 1.398(5) . ?
C2 H2 0.9300 . ?
C10 C11 1.383(5) . ?
C10 C9 1.364(6) . ?
C13 C14 1.392(5) . ?
C22 C23 1.399(5) . ?
C22 C26 1.476(5) . ?
C23 C24 1.392(5) . ?
C14 H14A 0.9300 . ?
C14 C15 1.370(6) . ?
C25 H25 0.9300 . ?
C25 C24 1.377(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.399(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.375(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(6) . ?
C5 H5 0.9300 . ?
C11 H11 0.9300 . ?
C24 H24 0.9300 . ?
C15 H15 0.9300 . ?
C9 H9 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 S3 O9 112.08(16) . . ?
O11 S3 C20 105.99(16) . . ?
O10 S3 O11 113.19(18) . . ?
O10 S3 O9 112.24(19) . . ?
O10 S3 C20 109.32(16) . . ?
O9 S3 C20 103.32(16) . . ?
O2 S1 C4 108.20(18) . . ?
O2 S1 C7 108.20(18) . . ?
O1 S1 O2 120.12(19) . . ?
O1 S1 C4 108.48(18) . . ?
O1 S1 C7 107.31(18) . . ?
C4 S1 C7 103.25(17) . . ?
O3 S2 O4 112.36(19) . . ?
O3 S2 O5 112.1(2) . . ?
O3 S2 C13 106.32(19) . . ?
O4 S2 O5 113.1(2) . . ?
O4 S2 C13 105.2(2) . . ?
O5 S2 C13 107.07(17) . . ?
C19 O8 H8A 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
C16 O6 H6A 109.5 . . ?
C23 O12 H12A 109.5 . . ?
C26 O14 H14 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C10 N2 H2A 109.5 . . ?
C10 N2 H2B 109.5 . . ?
C10 N2 H2C 109.5 . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C13 C18 C17 120.2(3) . . ?
C2 C1 N1 119.2(3) . . ?
C2 C1 C6 122.3(3) . . ?
C6 C1 N1 118.5(3) . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C18 C17 C19 120.3(3) . . ?
C18 C17 C16 119.6(3) . . ?
C16 C17 C19 120.1(3) . . ?
O7 C19 O8 123.4(3) . . ?
O7 C19 C17 122.2(4) . . ?
O8 C19 C17 114.4(3) . . ?
C3 C4 S1 118.2(3) . . ?
C3 C4 C5 121.8(3) . . ?
C5 C4 S1 119.9(3) . . ?
C21 C20 S3 121.9(3) . . ?
C21 C20 C25 120.6(3) . . ?
C25 C20 S3 117.0(3) . . ?
C12 C7 S1 120.3(3) . . ?
C8 C7 S1 118.7(3) . . ?
C8 C7 C12 121.0(4) . . ?
C4 C3 H3 120.3 . . ?
C4 C3 C2 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
O6 C16 C17 123.3(3) . . ?
O6 C16 C15 117.4(4) . . ?
C15 C16 C17 119.2(3) . . ?
C1 C2 C3 119.0(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C11 C10 N2 120.0(4) . . ?
C9 C10 N2 118.6(3) . . ?
C9 C10 C11 121.4(4) . . ?
C18 C13 S2 120.8(3) . . ?
C18 C13 C14 119.8(3) . . ?
C14 C13 S2 119.4(3) . . ?
C21 C22 C26 122.0(3) . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 C26 118.6(3) . . ?
O12 C23 C22 123.0(3) . . ?
O12 C23 C24 117.2(4) . . ?
C24 C23 C22 119.8(3) . . ?
C13 C14 H14A 119.7 . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 H14A 119.7 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C1 C6 H6 120.7 . . ?
C1 C6 C5 118.6(4) . . ?
C5 C6 H6 120.7 . . ?
C7 C12 H12 120.5 . . ?
C11 C12 C7 119.0(4) . . ?
C11 C12 H12 120.5 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.7(4) . . ?
C9 C8 H8 120.1 . . ?
C4 C5 C6 118.9(4) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
O14 C26 C22 115.1(3) . . ?
O13 C26 O14 122.4(4) . . ?
O13 C26 C22 122.4(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.9(4) . . ?
C25 C24 H24 120.0 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.5(4) . . ?
C14 C15 H15 119.8 . . ?
C10 C9 C8 119.1(4) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9022(17)
2 0.0978(17)

