# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2018798'
loop_
_audit_author_name
_audit_author_address
'Mr Alex'
;IISER Trivandrum
India
;
_audit_update_record             
;
2020-07-24 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H20 N2 O8 S'
_chemical_formula_sum            'C27 H20 N2 O8 S'
_chemical_formula_weight         532.51

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6399(13)
_cell_length_b                   11.119(2)
_cell_length_c                   15.958(3)
_cell_angle_alpha                70.281(6)
_cell_angle_beta                 78.966(5)
_cell_angle_gamma                74.305(5)
_cell_volume                     1221.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5149
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      24.54

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      1.447
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_F_000             552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    0.189
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            34931
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.364
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4293
_reflns_number_gt                3177
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+0.4940P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4293
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1107
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.1953(3) 0.8941(2) 0.89777(14) 0.0393(6) Uani 1 1 d . . . . .
C2 C 0.3036(3) 0.9919(2) 0.88313(15) 0.0403(6) Uani 1 1 d . . . . .
C3 C 0.2439(4) 1.1216(3) 0.88187(19) 0.0592(7) Uani 1 1 d . . . . .
H3 H 0.119868 1.159250 0.890104 0.071 Uiso 1 1 calc R U . . .
C4 C 0.3739(5) 1.1929(3) 0.8680(2) 0.0750(9) Uani 1 1 d . . . . .
H4 H 0.337108 1.280994 0.865118 0.090 Uiso 1 1 calc R U . . .
C5 C 0.5595(4) 1.1358(3) 0.8584(2) 0.0688(8) Uani 1 1 d . . . . .
H5 H 0.644544 1.186217 0.849646 0.083 Uiso 1 1 calc R U . . .
C6 C 0.6194(3) 1.0070(3) 0.86138(17) 0.0519(7) Uani 1 1 d . . . . .
H6 H 0.743715 0.968622 0.856471 0.062 Uiso 1 1 calc R U . . .
C7 C 0.4893(3) 0.9354(2) 0.87198(14) 0.0378(5) Uani 1 1 d . . . . .
C8 C 0.5173(3) 0.7987(2) 0.87373(15) 0.0368(5) Uani 1 1 d . . . . .
C9 C 0.3277(3) 0.7676(2) 0.88219(14) 0.0340(5) Uani 1 1 d . . . . .
C10 C 0.3272(4) 0.6381(3) 1.04270(16) 0.0571(7) Uani 1 1 d . . . . .
H10A H 0.442506 0.655417 1.044752 0.086 Uiso 1 1 calc R U . . .
H10B H 0.320110 0.551998 1.081848 0.086 Uiso 1 1 calc R U . . .
H10C H 0.229555 0.701840 1.061633 0.086 Uiso 1 1 calc R U . . .
C11 C 0.1471(3) 0.6097(3) 0.94196(16) 0.0510(7) Uani 1 1 d . . . . .
H11A H 0.044259 0.637870 0.982412 0.061 Uiso 1 1 calc R U . . .
H11B H 0.167846 0.515590 0.954635 0.061 Uiso 1 1 calc R U . . .
C12 C 0.1108(3) 0.6804(2) 0.84457(14) 0.0363(5) Uani 1 1 d . . . . .
H12 H 0.004769 0.753703 0.843630 0.044 Uiso 1 1 calc R U . . .
C13 C 0.2836(3) 0.7380(2) 0.80122(14) 0.0313(5) Uani 1 1 d . . . . .
C14 C 0.2456(3) 0.8539(2) 0.71780(14) 0.0355(5) Uani 1 1 d . . . . .
C15 C 0.4516(3) 0.6971(2) 0.65484(14) 0.0347(5) Uani 1 1 d . . . . .
C16 C 0.5180(3) 0.6795(2) 0.57182(15) 0.0415(6) Uani 1 1 d . . . . .
C17 C 0.4402(3) 0.8004(3) 0.50599(15) 0.0469(6) Uani 1 1 d . . . . .
C18 C 0.4539(4) 0.8420(3) 0.41257(18) 0.0682(8) Uani 1 1 d . . . . .
H18 H 0.525607 0.787937 0.379516 0.082 Uiso 1 1 calc R U . . .
C19 C 0.3574(5) 0.9662(4) 0.37075(19) 0.0810(10) Uani 1 1 d . . . . .
H19 H 0.365617 0.994969 0.308527 0.097 Uiso 1 1 calc R U . . .
C20 C 0.2502(5) 1.0489(3) 0.4170(2) 0.0748(9) Uani 1 1 d . . . . .
H20 H 0.188000 1.131642 0.385785 0.090 Uiso 1 1 calc R U . . .
C21 C 0.2336(4) 1.0107(3) 0.50964(17) 0.0560(7) Uani 1 1 d . . . . .
H21 H 0.161369 1.065507 0.542086 0.067 Uiso 1 1 calc R U . . .
C22 C 0.3301(3) 0.8869(2) 0.55107(15) 0.0421(6) Uani 1 1 d . . . . .
C23 C 0.6393(4) 0.5685(3) 0.54698(19) 0.0558(7) Uani 1 1 d . . . . .
C24 C 0.7177(4) 0.4463(3) 0.6196(2) 0.0560(7) Uani 1 1 d . . . . .
C25 C 0.9541(6) 0.2584(4) 0.6523(3) 0.1240(17) Uani 1 1 d . . . . .
H25A H 0.955821 0.277074 0.706586 0.186 Uiso 1 1 calc R U . . .
H25B H 1.077204 0.229472 0.627813 0.186 Uiso 1 1 calc R U . . .
H25C H 0.888148 0.190870 0.664929 0.186 Uiso 1 1 calc R U . . .
C26 C 0.0718(3) 0.5959(3) 0.79704(17) 0.0426(6) Uani 1 1 d . . . . .
C27 C 0.0327(5) 0.5909(4) 0.6553(2) 0.0876(11) Uani 1 1 d . . . . .
H27A H 0.138311 0.520710 0.654859 0.131 Uiso 1 1 calc R U . . .
H27B H 0.019864 0.648196 0.595302 0.131 Uiso 1 1 calc R U . . .
H27C H -0.074413 0.555564 0.678599 0.131 Uiso 1 1 calc R U . . .
N1 N 0.3405(2) 0.82155(17) 0.64288(11) 0.0355(4) Uani 1 1 d . . . . .
N2 N 0.3110(3) 0.64589(19) 0.95162(12) 0.0405(5) Uani 1 1 d . . . . .
O1 O 0.6557(3) 0.4185(2) 0.69533(16) 0.0920(8) Uani 1 1 d . . . . .
O2 O 0.8653(3) 0.3754(2) 0.58842(17) 0.0962(8) Uani 1 1 d . . . . .
O3 O 0.6805(3) 0.5709(2) 0.46933(15) 0.0975(8) Uani 1 1 d . . . . .
O4 O 0.6620(2) 0.72118(18) 0.87169(13) 0.0602(5) Uani 1 1 d . . . . .
O5 O 0.0343(2) 0.90433(18) 0.92383(12) 0.0560(5) Uani 1 1 d . . . . .
O6 O 0.1444(2) 0.95816(16) 0.71623(11) 0.0536(5) Uani 1 1 d . . . . .
O7 O 0.0542(2) 0.66387(17) 0.71110(11) 0.0515(5) Uani 1 1 d . . . . .
O8 O 0.0570(3) 0.48490(19) 0.83045(13) 0.0660(5) Uani 1 1 d . . . . .
S1 S 0.46623(7) 0.61104(6) 0.76725(4) 0.03756(17) 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
C1 O5 1.208(3) . ?
C1 C2 1.471(3) . ?
C1 C9 1.560(3) . ?
C2 C3 1.385(3) . ?
C2 C7 1.391(3) . ?
C3 C4 1.374(4) . ?
C4 C5 1.390(4) . ?
C5 C6 1.368(4) . ?
C6 C7 1.387(3) . ?
C7 C8 1.467(3) . ?
C8 O4 1.206(3) . ?
C8 C9 1.549(3) . ?
C9 N2 1.451(3) . ?
C9 C13 1.551(3) . ?
C10 N2 1.454(3) . ?
C11 N2 1.463(3) . ?
C11 C12 1.527(3) . ?
C12 C26 1.505(3) . ?
C12 C13 1.562(3) . ?
C13 C14 1.518(3) . ?
C13 S1 1.842(2) . ?
C14 O6 1.202(3) . ?
C14 N1 1.379(3) . ?
C15 C16 1.384(3) . ?
C15 N1 1.386(3) . ?
C15 S1 1.734(2) . ?
C16 C23 1.453(3) . ?
C16 C17 1.455(3) . ?
C17 C22 1.396(3) . ?
C17 C18 1.396(3) . ?
C18 C19 1.383(5) . ?
C19 C20 1.371(5) . ?
C20 C21 1.384(4) . ?
C21 C22 1.379(3) . ?
C22 N1 1.406(3) . ?
C23 O3 1.212(3) . ?
C23 C24 1.520(4) . ?
C24 O1 1.178(3) . ?
C24 O2 1.308(3) . ?
C25 O2 1.443(4) . ?
C26 O8 1.195(3) . ?
C26 O7 1.336(3) . ?
C27 O7 1.447(3) . ?

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
O5 C1 C2 126.8(2) . . ?
O5 C1 C9 124.8(2) . . ?
C2 C1 C9 108.17(18) . . ?
C3 C2 C7 121.0(2) . . ?
C3 C2 C1 128.9(2) . . ?
C7 C2 C1 110.1(2) . . ?
C4 C3 C2 117.8(3) . . ?
C3 C4 C5 121.2(3) . . ?
C6 C5 C4 121.3(3) . . ?
C5 C6 C7 118.0(3) . . ?
C6 C7 C2 120.7(2) . . ?
C6 C7 C8 128.7(2) . . ?
C2 C7 C8 110.64(19) . . ?
O4 C8 C7 126.6(2) . . ?
O4 C8 C9 125.0(2) . . ?
C7 C8 C9 108.45(18) . . ?
N2 C9 C8 112.06(17) . . ?
N2 C9 C13 99.72(17) . . ?
C8 C9 C13 116.55(17) . . ?
N2 C9 C1 115.81(17) . . ?
C8 C9 C1 101.87(17) . . ?
C13 C9 C1 111.53(16) . . ?
N2 C11 C12 105.18(18) . . ?
C26 C12 C11 114.4(2) . . ?
C26 C12 C13 113.96(18) . . ?
C11 C12 C13 103.82(17) . . ?
C14 C13 C9 116.35(18) . . ?
C14 C13 C12 111.95(17) . . ?
C9 C13 C12 100.06(16) . . ?
C14 C13 S1 107.31(14) . . ?
C9 C13 S1 111.87(14) . . ?
C12 C13 S1 109.09(14) . . ?
O6 C14 N1 124.4(2) . . ?
O6 C14 C13 125.4(2) . . ?
N1 C14 C13 110.16(18) . . ?
C16 C15 N1 108.95(19) . . ?
C16 C15 S1 139.15(19) . . ?
N1 C15 S1 111.90(15) . . ?
C15 C16 C23 131.1(2) . . ?
C15 C16 C17 106.2(2) . . ?
C23 C16 C17 122.7(2) . . ?
C22 C17 C18 117.9(3) . . ?
C22 C17 C16 108.6(2) . . ?
C18 C17 C16 133.5(3) . . ?
C19 C18 C17 117.9(3) . . ?
C20 C19 C18 122.9(3) . . ?
C19 C20 C21 120.8(3) . . ?
C22 C21 C20 116.2(3) . . ?
C21 C22 C17 124.5(2) . . ?
C21 C22 N1 129.3(2) . . ?
C17 C22 N1 106.2(2) . . ?
O3 C23 C16 121.5(3) . . ?
O3 C23 C24 118.8(3) . . ?
C16 C23 C24 119.6(2) . . ?
O1 C24 O2 123.4(3) . . ?
O1 C24 C23 124.7(2) . . ?
O2 C24 C23 111.9(3) . . ?
O8 C26 O7 124.5(2) . . ?
O8 C26 C12 125.7(2) . . ?
O7 C26 C12 109.8(2) . . ?
C14 N1 C15 118.04(18) . . ?
C14 N1 C22 131.43(19) . . ?
C15 N1 C22 109.99(18) . . ?
C9 N2 C10 117.19(19) . . ?
C9 N2 C11 108.26(17) . . ?
C10 N2 C11 114.23(19) . . ?
C24 O2 C25 116.6(3) . . ?
C26 O7 C27 115.8(2) . . ?
C15 S1 C13 91.47(10) . . ?

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
O5 C1 C2 C3 -11.2(4) . . . . ?
C9 C1 C2 C3 173.9(2) . . . . ?
O5 C1 C2 C7 167.1(2) . . . . ?
C9 C1 C2 C7 -7.8(2) . . . . ?
C7 C2 C3 C4 0.9(4) . . . . ?
C1 C2 C3 C4 179.0(3) . . . . ?
C2 C3 C4 C5 -1.9(5) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C4 C5 C6 C7 1.7(4) . . . . ?
C5 C6 C7 C2 -2.8(4) . . . . ?
C5 C6 C7 C8 177.4(2) . . . . ?
C3 C2 C7 C6 1.5(4) . . . . ?
C1 C2 C7 C6 -176.9(2) . . . . ?
C3 C2 C7 C8 -178.6(2) . . . . ?
C1 C2 C7 C8 2.9(3) . . . . ?
C6 C7 C8 O4 5.0(4) . . . . ?
C2 C7 C8 O4 -174.8(2) . . . . ?
C6 C7 C8 C9 -177.0(2) . . . . ?
C2 C7 C8 C9 3.1(2) . . . . ?
O4 C8 C9 N2 46.3(3) . . . . ?
C7 C8 C9 N2 -131.73(19) . . . . ?
O4 C8 C9 C13 -67.7(3) . . . . ?
C7 C8 C9 C13 114.3(2) . . . . ?
O4 C8 C9 C1 170.7(2) . . . . ?
C7 C8 C9 C1 -7.3(2) . . . . ?
O5 C1 C9 N2 -44.2(3) . . . . ?
C2 C1 C9 N2 130.84(19) . . . . ?
O5 C1 C9 C8 -166.0(2) . . . . ?
C2 C1 C9 C8 9.0(2) . . . . ?
O5 C1 C9 C13 68.9(3) . . . . ?
C2 C1 C9 C13 -116.04(19) . . . . ?
N2 C11 C12 C26 133.1(2) . . . . ?
N2 C11 C12 C13 8.3(2) . . . . ?
N2 C9 C13 C14 166.93(17) . . . . ?
C8 C9 C13 C14 -72.3(2) . . . . ?
C1 C9 C13 C14 44.1(2) . . . . ?
N2 C9 C13 C12 46.16(18) . . . . ?
C8 C9 C13 C12 166.93(18) . . . . ?
C1 C9 C13 C12 -76.7(2) . . . . ?
N2 C9 C13 S1 -69.25(17) . . . . ?
C8 C9 C13 S1 51.5(2) . . . . ?
C1 C9 C13 S1 167.90(14) . . . . ?
C26 C12 C13 C14 77.7(2) . . . . ?
C11 C12 C13 C14 -157.17(19) . . . . ?
C26 C12 C13 C9 -158.42(19) . . . . ?
C11 C12 C13 C9 -33.3(2) . . . . ?
C26 C12 C13 S1 -40.9(2) . . . . ?
C11 C12 C13 S1 84.22(18) . . . . ?
C9 C13 C14 O6 -47.7(3) . . . . ?
C12 C13 C14 O6 66.5(3) . . . . ?
S1 C13 C14 O6 -173.9(2) . . . . ?
C9 C13 C14 N1 133.85(19) . . . . ?
C12 C13 C14 N1 -111.96(19) . . . . ?
S1 C13 C14 N1 7.7(2) . . . . ?
N1 C15 C16 C23 179.6(2) . . . . ?
S1 C15 C16 C23 -0.2(4) . . . . ?
N1 C15 C16 C17 -0.7(2) . . . . ?
S1 C15 C16 C17 179.4(2) . . . . ?
C15 C16 C17 C22 0.2(3) . . . . ?
C23 C16 C17 C22 179.8(2) . . . . ?
C15 C16 C17 C18 -179.4(3) . . . . ?
C23 C16 C17 C18 0.3(4) . . . . ?
C22 C17 C18 C19 0.0(4) . . . . ?
C16 C17 C18 C19 179.5(3) . . . . ?
C17 C18 C19 C20 0.0(5) . . . . ?
C18 C19 C20 C21 0.0(5) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
C20 C21 C22 C17 -0.1(4) . . . . ?
C20 C21 C22 N1 179.9(2) . . . . ?
C18 C17 C22 C21 0.1(4) . . . . ?
C16 C17 C22 C21 -179.5(2) . . . . ?
C18 C17 C22 N1 -179.9(2) . . . . ?
C16 C17 C22 N1 0.5(3) . . . . ?
C15 C16 C23 O3 178.8(3) . . . . ?
C17 C16 C23 O3 -0.7(4) . . . . ?
C15 C16 C23 C24 -1.4(4) . . . . ?
C17 C16 C23 C24 179.0(2) . . . . ?
O3 C23 C24 O1 -160.2(3) . . . . ?
C16 C23 C24 O1 20.0(4) . . . . ?
O3 C23 C24 O2 20.8(4) . . . . ?
C16 C23 C24 O2 -159.0(2) . . . . ?
C11 C12 C26 O8 4.7(3) . . . . ?
C13 C12 C26 O8 123.9(2) . . . . ?
C11 C12 C26 O7 -175.85(18) . . . . ?
C13 C12 C26 O7 -56.6(2) . . . . ?
O6 C14 N1 C15 -179.6(2) . . . . ?
C13 C14 N1 C15 -1.2(3) . . . . ?
O6 C14 N1 C22 -9.1(4) . . . . ?
C13 C14 N1 C22 169.4(2) . . . . ?
C16 C15 N1 C14 173.54(19) . . . . ?
S1 C15 N1 C14 -6.5(2) . . . . ?
C16 C15 N1 C22 1.1(2) . . . . ?
S1 C15 N1 C22 -179.02(14) . . . . ?
C21 C22 N1 C14 7.9(4) . . . . ?
C17 C22 N1 C14 -172.1(2) . . . . ?
C21 C22 N1 C15 179.0(2) . . . . ?
C17 C22 N1 C15 -0.9(2) . . . . ?
C8 C9 N2 C10 61.3(2) . . . . ?
C13 C9 N2 C10 -174.70(19) . . . . ?
C1 C9 N2 C10 -54.9(3) . . . . ?
C8 C9 N2 C11 -167.72(18) . . . . ?
C13 C9 N2 C11 -43.7(2) . . . . ?
C1 C9 N2 C11 76.0(2) . . . . ?
C12 C11 N2 C9 22.6(2) . . . . ?
C12 C11 N2 C10 155.1(2) . . . . ?
O1 C24 O2 C25 -0.6(5) . . . . ?
C23 C24 O2 C25 178.4(3) . . . . ?
O8 C26 O7 C27 -5.9(3) . . . . ?
C12 C26 O7 C27 174.6(2) . . . . ?
C16 C15 S1 C13 -170.8(3) . . . . ?
N1 C15 S1 C13 9.27(16) . . . . ?
C14 C13 S1 C15 -9.53(15) . . . . ?
C9 C13 S1 C15 -138.30(16) . . . . ?
C12 C13 S1 C15 111.94(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10B S1 0.96 2.95 3.628(3) 128.6 2_667 yes
C12 H12 O5 0.98 2.50 3.033(3) 113.8 . yes
C21 H21 O6 0.93 2.62 3.119(3) 114.1 . yes
C27 H27A O3 0.96 2.54 3.257(4) 131.9 2_666 yes
C10 H10B S1 0.96 2.95 3.628(3) 128.6 2_667 yes
C12 H12 O5 0.98 2.50 3.033(3) 113.8 . yes
C21 H21 O6 0.93 2.62 3.119(3) 114.1 . yes
C27 H27A O3 0.96 2.54 3.257(4) 131.9 2_666 yes

_refine_diff_density_max         0.214
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.042



