# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
# 
#######################################################################

data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2068552'
loop_
_audit_author_name
_audit_author_address
'Weiqing Weiqing Xie'
;Northwest Agriculture and Forestry University
China
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H23 N7 O5 S'
_chemical_formula_weight         545.57

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.98(2)
_cell_length_b                   13.81(5)
_cell_length_c                   23.11(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2549(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1665
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      19.45

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.180
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14713
_diffrn_reflns_av_unetI/netI     0.0913
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.949
_diffrn_reflns_theta_max         25.245
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             4507
_reflns_number_gt                2792
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.741
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    0.971

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0552P)²] 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_abs_structure_details 
;
 Flack x determined using 881 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4507
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1272
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_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 0.2474(9) 0.1814(5) 0.4457(2) 0.0558(17) Uani 1 1 d . . . A 1
C2 C 0.4068(9) 0.1430(5) 0.4449(3) 0.0637(19) Uani 1 1 d . . . A 1
H2 H 0.4302 0.0856 0.4643 0.076 Uiso 1 1 calc R U . A 1
C3 C 0.5321(8) 0.1916(4) 0.4146(3) 0.0564(17) Uani 1 1 d . . . A 1
H3 H 0.6405 0.1671 0.4135 0.068 Uiso 1 1 calc R U . A 1
C4 C 0.4929(7) 0.2770(4) 0.3863(2) 0.0439(15) Uani 1 1 d . . . A 1
C5 C 0.3305(8) 0.3159(4) 0.3891(2) 0.0499(15) Uani 1 1 d . . . A 1
H5 H 0.3064 0.3745 0.3712 0.060 Uiso 1 1 calc R U . A 1
C6 C 0.2071(8) 0.2667(5) 0.4187(3) 0.0563(17) Uani 1 1 d . . . A 1
H6 H 0.0984 0.2908 0.4202 0.068 Uiso 1 1 calc R U . A 1
C7 C 0.6675(8) 0.1831(4) 0.2693(3) 0.0576(17) Uani 1 1 d . . . A 1
H7A H 0.6841 0.1494 0.3057 0.069 Uiso 1 1 calc R U . A 1
H7B H 0.7667 0.1752 0.2455 0.069 Uiso 1 1 calc R U . A 1
C8 C 0.5128(7) 0.1456(4) 0.2382(2) 0.0488(15) Uani 1 1 d . . . A 1
H8A H 0.4291 0.1241 0.2658 0.059 Uiso 1 1 calc R U . A 1
H8B H 0.5413 0.0919 0.2131 0.059 Uiso 1 1 calc R U . A 1
C9 C 0.4468(7) 0.2321(4) 0.2026(2) 0.0388(14) Uani 1 1 d . . . A 1
C10 C 0.5056(7) 0.3242(4) 0.2371(2) 0.0418(13) Uani 1 1 d . . . A 1
H10 H 0.4111 0.3547 0.2571 0.050 Uiso 1 1 calc R U . A 1
C11 C 0.6140(7) 0.3371(5) 0.1439(2) 0.0512(15) Uani 1 1 d . . . A 1
C12 C 0.5413(7) 0.2458(4) 0.1456(2) 0.0435(14) Uani 1 1 d . . . A 1
C13 C 0.5626(8) 0.1821(5) 0.0991(3) 0.0638(18) Uani 1 1 d . . . A 1
H13 H 0.5197 0.1195 0.1005 0.077 Uiso 1 1 calc R U . A 1
C14 C 0.6496(10) 0.2146(7) 0.0507(3) 0.083(2) Uani 1 1 d . . . A 1
H14 H 0.6618 0.1742 0.0188 0.100 Uiso 1 1 calc R U . A 1
C15 C 0.7175(10) 0.3061(8) 0.0497(3) 0.088(3) Uani 1 1 d . . . A 1
H15 H 0.7759 0.3263 0.0170 0.106 Uiso 1 1 calc R U . A 1
C16 C 0.7015(8) 0.3684(6) 0.0956(3) 0.072(2) Uani 1 1 d . . . A 1
H16 H 0.7481 0.4301 0.0943 0.086 Uiso 1 1 calc R U . A 1
C17 C 0.1605(7) 0.2336(4) 0.2528(2) 0.0432(13) Uani 1 1 d . . . A 1
C18 C 0.2509(7) 0.2328(4) 0.1932(2) 0.0347(13) Uani 1 1 d . . . A 1
C19 C 0.1903(6) 0.3279(4) 0.1674(2) 0.0364(13) Uani 1 1 d . . . A 1
C20 C 0.0943(7) 0.3780(4) 0.2087(2) 0.0410(14) Uani 1 1 d . . . A 1
C21 C 0.0307(8) 0.4685(4) 0.1981(2) 0.0493(16) Uani 1 1 d . . . A 1
H21 H -0.0334 0.5006 0.2257 0.059 Uiso 1 1 calc R U . A 1
C22 C 0.0647(8) 0.5105(4) 0.1453(3) 0.0508(16) Uani 1 1 d . . . A 1
H22 H 0.0257 0.5727 0.1379 0.061 Uiso 1 1 calc R U . A 1
C23 C 0.1556(8) 0.4624(4) 0.1029(2) 0.0498(15) Uani 1 1 d . . . A 1
H23 H 0.1741 0.4915 0.0672 0.060 Uiso 1 1 calc R U . A 1
C24 C 0.2192(7) 0.3701(4) 0.1142(2) 0.0420(14) Uani 1 1 d . . . A 1
H24 H 0.2805 0.3373 0.0861 0.050 Uiso 1 1 calc R U . A 1
C25 C 0.1906(6) 0.1421(4) 0.1594(2) 0.0454(14) Uani 1 1 d . . . A 1
H25A H 0.2406 0.1429 0.1212 0.055 Uiso 1 1 calc R U . A 1
H25B H 0.2304 0.0846 0.1792 0.055 Uiso 1 1 calc R U . A 1
C26 C 0.0029(8) 0.1357(5) 0.1531(3) 0.072(2) Uani 1 1 d . . . A 1
H26A H -0.0486 0.1495 0.1902 0.086 Uiso 1 1 calc R U . A 1
H26B H -0.0343 0.1848 0.1260 0.086 Uiso 1 1 calc R U . A 1
N1 N 0.1107(10) 0.1287(5) 0.4776(3) 0.0749(18) Uani 1 1 d . . . A 1
N2 N 0.6307(6) 0.2877(3) 0.27925(18) 0.0444(12) Uani 1 1 d . . . A 1
N3 N 0.5766(7) 0.3890(4) 0.1943(2) 0.0554(14) Uani 1 1 d . . . A 1
H3A H 0.5932 0.4500 0.1991 0.066 Uiso 1 1 calc R U . A 1
N4 N 0.0793(5) 0.3203(3) 0.25872(19) 0.0459(12) Uani 1 1 d . . . A 1
H4 H 0.0256 0.3376 0.2893 0.055 Uiso 1 1 calc R U . A 1
N5 N -0.0550(8) 0.0399(4) 0.1328(3) 0.0813(19) Uani 1 1 d . . . A 1
N6 N -0.0697(9) 0.0324(4) 0.0812(4) 0.087(2) Uani 1 1 d . . . A 1
N7 N -0.0905(15) 0.0168(7) 0.0333(4) 0.166(5) Uani 1 1 d . . . A 1
O1 O 0.1533(9) 0.0574(4) 0.5047(2) 0.108(2) Uani 1 1 d . . . A 1
O2 O -0.0336(7) 0.1592(4) 0.4735(2) 0.0885(16) Uani 1 1 d . . . A 1
O3 O 0.8089(5) 0.3096(3) 0.36515(17) 0.0648(13) Uani 1 1 d . . . A 1
O4 O 0.5972(5) 0.4349(3) 0.33645(18) 0.0603(12) Uani 1 1 d . . . A 1
O5 O 0.1594(5) 0.1685(3) 0.28919(16) 0.0590(11) Uani 1 1 d . . . A 1
S1 S 0.64583(19) 0.33547(11) 0.34282(6) 0.0473(4) Uani 1 1 d . . . A 1


_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 C6 1.371(9) . ?
C1 C2 1.378(10) . ?
C1 N1 1.506(9) . ?
C2 C3 1.393(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.405(9) . ?
C4 S1 1.776(7) . ?
C5 C6 1.378(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N2 1.492(8) . ?
C7 C8 1.520(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.544(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C12 1.530(8) . ?
C9 C10 1.573(8) . ?
C9 C18 1.579(8) . ?
C10 N3 1.451(7) . ?
C10 N2 1.483(7) . ?
C10 H10 0.9800 . ?
C11 C16 1.387(8) . ?
C11 C12 1.389(9) . ?
C11 N3 1.399(8) . ?
C12 C13 1.400(8) . ?
C13 C14 1.391(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.376(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(10) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 O5 1.231(7) . ?
C17 N4 1.369(8) . ?
C17 C18 1.556(8) . ?
C18 C19 1.521(8) . ?
C18 C25 1.552(8) . ?
C19 C24 1.380(8) . ?
C19 C20 1.405(7) . ?
C20 C21 1.372(8) . ?
C20 N4 1.410(7) . ?
C21 C22 1.377(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.388(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.398(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.508(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N5 1.478(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
N1 O1 1.215(8) . ?
N1 O2 1.230(8) . ?
N2 S1 1.616(6) . ?
N3 H3A 0.8600 . ?
N4 H4 0.8600 . ?
N5 N6 1.204(9) . ?
N6 N7 1.139(9) . ?
O3 S1 1.445(5) . ?
O4 S1 1.435(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
C6 C1 C2 122.8(6) . . ?
C6 C1 N1 117.9(7) . . ?
C2 C1 N1 119.3(7) . . ?
C1 C2 C3 118.9(6) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 119.1(6) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 120.8(6) . . ?
C3 C4 S1 120.0(5) . . ?
C5 C4 S1 119.1(5) . . ?
C6 C5 C4 119.6(6) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C1 C6 C5 118.8(6) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
N2 C7 C8 104.1(5) . . ?
N2 C7 H7A 110.9 . . ?
C8 C7 H7A 110.9 . . ?
N2 C7 H7B 110.9 . . ?
C8 C7 H7B 110.9 . . ?
H7A C7 H7B 109.0 . . ?
C7 C8 C9 105.4(5) . . ?
C7 C8 H8A 110.7 . . ?
C9 C8 H8A 110.7 . . ?
C7 C8 H8B 110.7 . . ?
C9 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
C12 C9 C8 112.7(5) . . ?
C12 C9 C10 100.9(4) . . ?
C8 C9 C10 104.7(5) . . ?
C12 C9 C18 111.7(5) . . ?
C8 C9 C18 114.6(5) . . ?
C10 C9 C18 111.2(4) . . ?
N3 C10 N2 113.3(5) . . ?
N3 C10 C9 105.6(5) . . ?
N2 C10 C9 105.0(4) . . ?
N3 C10 H10 110.9 . . ?
N2 C10 H10 110.9 . . ?
C9 C10 H10 110.9 . . ?
C16 C11 C12 121.1(6) . . ?
C16 C11 N3 128.1(6) . . ?
C12 C11 N3 110.7(5) . . ?
C11 C12 C13 119.9(6) . . ?
C11 C12 C9 110.0(5) . . ?
C13 C12 C9 130.1(6) . . ?
C14 C13 C12 118.4(7) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C15 C14 C13 120.5(7) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 121.7(7) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C11 118.3(7) . . ?
C15 C16 H16 120.8 . . ?
C11 C16 H16 120.8 . . ?
O5 C17 N4 124.6(5) . . ?
O5 C17 C18 127.1(5) . . ?
N4 C17 C18 108.3(5) . . ?
C19 C18 C25 113.7(5) . . ?
C19 C18 C17 101.1(4) . . ?
C25 C18 C17 107.9(4) . . ?
C19 C18 C9 112.0(4) . . ?
C25 C18 C9 111.8(4) . . ?
C17 C18 C9 109.7(5) . . ?
C24 C19 C20 119.2(5) . . ?
C24 C19 C18 131.3(5) . . ?
C20 C19 C18 109.5(5) . . ?
C21 C20 C19 122.0(5) . . ?
C21 C20 N4 129.1(5) . . ?
C19 C20 N4 109.0(5) . . ?
C20 C21 C22 117.9(5) . . ?
C20 C21 H21 121.0 . . ?
C22 C21 H21 121.0 . . ?
C21 C22 C23 121.8(5) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24 119.6(5) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C19 C24 C23 119.4(5) . . ?
C19 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C18 113.8(4) . . ?
C26 C25 H25A 108.8 . . ?
C18 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C18 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
N5 C26 C25 113.2(5) . . ?
N5 C26 H26A 108.9 . . ?
C25 C26 H26A 108.9 . . ?
N5 C26 H26B 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
O1 N1 O2 125.5(7) . . ?
O1 N1 C1 116.2(8) . . ?
O2 N1 C1 118.4(7) . . ?
C10 N2 C7 111.1(4) . . ?
C10 N2 S1 120.6(4) . . ?
C7 N2 S1 121.4(4) . . ?
C11 N3 C10 109.5(5) . . ?
C11 N3 H3A 125.2 . . ?
C10 N3 H3A 125.2 . . ?
C17 N4 C20 111.9(5) . . ?
C17 N4 H4 124.1 . . ?
C20 N4 H4 124.1 . . ?
N6 N5 C26 115.0(6) . . ?
N7 N6 N5 173.3(9) . . ?
O4 S1 O3 121.1(3) . . ?
O4 S1 N2 106.1(3) . . ?
O3 S1 N2 106.9(3) . . ?
O4 S1 C4 107.9(3) . . ?
O3 S1 C4 107.7(3) . . ?
N2 S1 C4 106.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.1(9) . . . . ?
N1 C1 C2 C3 179.2(5) . . . . ?
C1 C2 C3 C4 0.0(9) . . . . ?
C2 C3 C4 C5 1.7(8) . . . . ?
C2 C3 C4 S1 -175.1(4) . . . . ?
C3 C4 C5 C6 -2.5(8) . . . . ?
S1 C4 C5 C6 174.4(4) . . . . ?
C2 C1 C6 C5 0.4(9) . . . . ?
N1 C1 C6 C5 -179.9(5) . . . . ?
C4 C5 C6 C1 1.4(8) . . . . ?
N2 C7 C8 C9 31.3(6) . . . . ?
C7 C8 C9 C12 81.0(6) . . . . ?
C7 C8 C9 C10 -27.8(5) . . . . ?
C7 C8 C9 C18 -149.8(5) . . . . ?
C12 C9 C10 N3 16.2(5) . . . . ?
C8 C9 C10 N3 133.4(5) . . . . ?
C18 C9 C10 N3 -102.3(5) . . . . ?
C12 C9 C10 N2 -103.8(5) . . . . ?
C8 C9 C10 N2 13.4(5) . . . . ?
C18 C9 C10 N2 137.7(4) . . . . ?
C16 C11 C12 C13 3.0(8) . . . . ?
N3 C11 C12 C13 179.6(5) . . . . ?
C16 C11 C12 C9 -177.5(5) . . . . ?
N3 C11 C12 C9 -0.9(6) . . . . ?
C8 C9 C12 C11 -120.8(5) . . . . ?
C10 C9 C12 C11 -9.6(5) . . . . ?
C18 C9 C12 C11 108.6(5) . . . . ?
C8 C9 C12 C13 58.7(8) . . . . ?
C10 C9 C12 C13 169.8(6) . . . . ?
C18 C9 C12 C13 -72.0(7) . . . . ?
C11 C12 C13 C14 -3.4(9) . . . . ?
C9 C12 C13 C14 177.2(6) . . . . ?
C12 C13 C14 C15 2.2(10) . . . . ?
C13 C14 C15 C16 -0.5(12) . . . . ?
C14 C15 C16 C11 0.0(11) . . . . ?
C12 C11 C16 C15 -1.3(9) . . . . ?
N3 C11 C16 C15 -177.2(6) . . . . ?
O5 C17 C18 C19 174.7(5) . . . . ?
N4 C17 C18 C19 -5.0(5) . . . . ?
O5 C17 C18 C25 55.2(7) . . . . ?
N4 C17 C18 C25 -124.6(5) . . . . ?
O5 C17 C18 C9 -66.9(7) . . . . ?
N4 C17 C18 C9 113.3(5) . . . . ?
C12 C9 C18 C19 -60.5(6) . . . . ?
C8 C9 C18 C19 169.8(4) . . . . ?
C10 C9 C18 C19 51.4(6) . . . . ?
C12 C9 C18 C25 68.4(6) . . . . ?
C8 C9 C18 C25 -61.3(6) . . . . ?
C10 C9 C18 C25 -179.7(4) . . . . ?
C12 C9 C18 C17 -171.9(4) . . . . ?
C8 C9 C18 C17 58.4(6) . . . . ?
C10 C9 C18 C17 -60.0(6) . . . . ?
C25 C18 C19 C24 -62.2(7) . . . . ?
C17 C18 C19 C24 -177.6(5) . . . . ?
C9 C18 C19 C24 65.7(7) . . . . ?
C25 C18 C19 C20 120.3(5) . . . . ?
C17 C18 C19 C20 4.9(5) . . . . ?
C9 C18 C19 C20 -111.8(5) . . . . ?
C24 C19 C20 C21 -1.2(8) . . . . ?
C18 C19 C20 C21 176.7(5) . . . . ?
C24 C19 C20 N4 178.9(4) . . . . ?
C18 C19 C20 N4 -3.3(6) . . . . ?
C19 C20 C21 C22 -0.6(8) . . . . ?
N4 C20 C21 C22 179.3(5) . . . . ?
C20 C21 C22 C23 2.1(9) . . . . ?
C21 C22 C23 C24 -1.9(9) . . . . ?
C20 C19 C24 C23 1.4(8) . . . . ?
C18 C19 C24 C23 -175.9(5) . . . . ?
C22 C23 C24 C19 0.1(8) . . . . ?
C19 C18 C25 C26 -56.3(7) . . . . ?
C17 C18 C25 C26 55.0(6) . . . . ?
C9 C18 C25 C26 175.7(5) . . . . ?
C18 C25 C26 N5 -167.2(5) . . . . ?
C6 C1 N1 O1 -174.6(5) . . . . ?
C2 C1 N1 O1 5.1(9) . . . . ?
C6 C1 N1 O2 6.8(9) . . . . ?
C2 C1 N1 O2 -173.5(6) . . . . ?
N3 C10 N2 C7 -108.6(6) . . . . ?
C9 C10 N2 C7 6.2(6) . . . . ?
N3 C10 N2 S1 100.1(5) . . . . ?
C9 C10 N2 S1 -145.1(4) . . . . ?
C8 C7 N2 C10 -23.6(6) . . . . ?
C8 C7 N2 S1 127.5(4) . . . . ?
C16 C11 N3 C10 -171.4(6) . . . . ?
C12 C11 N3 C10 12.4(6) . . . . ?
N2 C10 N3 C11 96.4(5) . . . . ?
C9 C10 N3 C11 -18.1(6) . . . . ?
O5 C17 N4 C20 -176.3(5) . . . . ?
C18 C17 N4 C20 3.5(6) . . . . ?
C21 C20 N4 C17 179.9(5) . . . . ?
C19 C20 N4 C17 -0.2(6) . . . . ?
C25 C26 N5 N6 -92.1(8) . . . . ?
C10 N2 S1 O4 -30.0(5) . . . . ?
C7 N2 S1 O4 -178.4(5) . . . . ?
C10 N2 S1 O3 -160.6(4) . . . . ?
C7 N2 S1 O3 51.0(5) . . . . ?
C10 N2 S1 C4 84.6(5) . . . . ?
C7 N2 S1 C4 -63.8(6) . . . . ?
C3 C4 S1 O4 -159.3(5) . . . . ?
C5 C4 S1 O4 23.8(5) . . . . ?
C3 C4 S1 O3 -26.9(5) . . . . ?
C5 C4 S1 O3 156.1(4) . . . . ?
C3 C4 S1 N2 87.3(5) . . . . ?
C5 C4 S1 N2 -89.6(5) . . . . ?

_refine_diff_density_max         0.206
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.060



