# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_lgl002
_database_code_depnum_ccdc_archive 'CCDC 2002650'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University
China
;
_audit_update_record             
;
2020-05-08 deposited with the CCDC.	2022-03-21 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         'C16 H19 N O6 S'
_chemical_formula_sum            'C16 H19 N O6 S'
_chemical_formula_weight         353.38

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'

_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                   8.0346(3)
_cell_length_b                   12.6210(5)
_cell_length_c                   16.5455(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1677.79(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    169(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      4.41
_cell_measurement_theta_max      80.57

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    2.007
_shelx_estimated_absorpt_T_min   0.737
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7213
_exptl_absorpt_correction_T_max  0.9152
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      169(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16353
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.406
_diffrn_reflns_theta_max         80.536
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3542
_reflns_number_gt                3353
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.699
_reflns_Friedel_fraction_max     0.927
_reflns_Friedel_fraction_full    0.986

_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0536P)²+0.8170P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1329 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.038(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3542
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1163
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.140
_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
S S 0.66639(10) 0.75180(6) 0.65041(4) 0.0281(2) Uani 1 1 d . . . . .
O1 O 0.3515(3) 0.6339(2) 0.87772(14) 0.0318(5) Uani 1 1 d . . . . .
O2 O 0.4402(4) 0.7984(2) 0.84793(18) 0.0426(6) Uani 1 1 d . . . . .
O3 O 0.7383(4) 0.6581(3) 0.91865(17) 0.0497(8) Uani 1 1 d . . . . .
O4 O 0.8004(3) 0.7045(2) 0.60635(17) 0.0372(6) Uani 1 1 d . . . . .
O5 O 0.6442(3) 0.86352(19) 0.63886(16) 0.0368(6) Uani 1 1 d . . . . .
O6 O 0.1023(3) 0.4646(2) 0.63705(17) 0.0388(6) Uani 1 1 d . . . . .
N N 0.6832(4) 0.7247(2) 0.74804(18) 0.0314(6) Uani 1 1 d . . . . .
H1N H 0.682(7) 0.787(5) 0.779(3) 0.052(14) Uiso 1 1 d . . . . .
C1 C 0.2232(6) 0.6769(4) 0.9292(3) 0.0472(10) Uani 1 1 d . . . . .
H1A H 0.172840 0.619619 0.960862 0.071 Uiso 1 1 calc R U . . .
H1B H 0.137659 0.710837 0.895885 0.071 Uiso 1 1 calc R U . . .
H1C H 0.272076 0.729366 0.965849 0.071 Uiso 1 1 calc R U . . .
C2 C 0.4472(5) 0.7041(3) 0.8394(2) 0.0294(7) Uani 1 1 d . . . . .
C3 C 0.5589(4) 0.6474(3) 0.77714(19) 0.0262(6) Uani 1 1 d . . . . .
C11 C 0.6418(4) 0.5475(3) 0.8116(2) 0.0267(6) Uani 1 1 d . . . . .
H11 H 0.550893 0.496402 0.825260 0.032 Uiso 1 1 calc R U . . .
C12 C 0.7354(4) 0.5705(3) 0.8890(2) 0.0333(7) Uani 1 1 d . . . . .
C13 C 0.8231(6) 0.4764(4) 0.9261(2) 0.0451(10) Uani 1 1 d . . . . .
H13A H 0.739522 0.425280 0.946387 0.054 Uiso 1 1 calc R U . . .
H13B H 0.891313 0.500232 0.972456 0.054 Uiso 1 1 calc R U . . .
C14 C 0.9348(5) 0.4219(4) 0.8638(3) 0.0485(11) Uani 1 1 d . . . . .
H14A H 1.028496 0.469397 0.849702 0.058 Uiso 1 1 calc R U . . .
H14B H 0.981737 0.356356 0.887471 0.058 Uiso 1 1 calc R U . . .
C15 C 0.8379(5) 0.3946(3) 0.7879(2) 0.0389(8) Uani 1 1 d . . . . .
H15A H 0.913908 0.361913 0.747972 0.047 Uiso 1 1 calc R U . . .
H15B H 0.750494 0.342181 0.801321 0.047 Uiso 1 1 calc R U . . .
C16 C 0.7579(4) 0.4920(3) 0.7511(2) 0.0309(7) Uani 1 1 d . . . . .
H16A H 0.693399 0.471106 0.702666 0.037 Uiso 1 1 calc R U . . .
H16B H 0.845803 0.542049 0.733742 0.037 Uiso 1 1 calc R U . . .
C21 C 0.4483(4) 0.6209(3) 0.70491(19) 0.0250(6) Uani 1 1 d . . . . .
C22 C 0.4865(4) 0.6773(2) 0.63589(19) 0.0268(6) Uani 1 1 d . . . . .
C23 C 0.3948(5) 0.6675(3) 0.5650(2) 0.0314(7) Uani 1 1 d . . . . .
H23 H 0.422231 0.707719 0.518308 0.038 Uiso 1 1 calc R U . . .
C24 C 0.2629(5) 0.5976(3) 0.5643(2) 0.0333(7) Uani 1 1 d . . . . .
H24 H 0.197083 0.590017 0.517016 0.040 Uiso 1 1 calc R U . . .
C25 C 0.2258(4) 0.5378(3) 0.6333(2) 0.0286(7) Uani 1 1 d . . . . .
C26 C 0.3178(4) 0.5494(3) 0.70406(19) 0.0265(6) Uani 1 1 d . . . . .
H26 H 0.291437 0.508992 0.750806 0.032 Uiso 1 1 calc R U . . .
C27 C -0.0153(5) 0.4609(4) 0.5721(3) 0.0455(10) Uani 1 1 d . . . . .
H27A H -0.103083 0.409709 0.584999 0.068 Uiso 1 1 calc R U . . .
H27B H 0.041376 0.439235 0.522333 0.068 Uiso 1 1 calc R U . . .
H27C H -0.064676 0.531204 0.564542 0.068 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S O4 1.430(3) . ?
S O5 1.434(2) . ?
S N 1.657(3) . ?
S C22 1.741(4) . ?
O1 C2 1.334(4) . ?
O1 C1 1.443(5) . ?
O2 C2 1.200(4) . ?
O3 C12 1.210(5) . ?
O6 C25 1.357(4) . ?
O6 C27 1.431(5) . ?
N C3 1.476(4) . ?
C2 C3 1.542(5) . ?
C3 C21 1.526(4) . ?
C3 C11 1.537(4) . ?
C11 C12 1.513(5) . ?
C11 C16 1.537(5) . ?
C12 C13 1.511(5) . ?
C13 C14 1.530(6) . ?
C14 C15 1.517(6) . ?
C15 C16 1.516(5) . ?
C21 C22 1.380(4) . ?
C21 C26 1.385(5) . ?
C22 C23 1.391(5) . ?
C23 C24 1.378(5) . ?
C24 C25 1.400(5) . ?
C25 C26 1.392(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
O4 S O5 115.82(16) . . ?
O4 S N 110.46(17) . . ?
O5 S N 110.07(15) . . ?
O4 S C22 109.24(16) . . ?
O5 S C22 114.16(16) . . ?
N S C22 95.19(15) . . ?
C2 O1 C1 116.3(3) . . ?
C25 O6 C27 118.1(3) . . ?
C3 N S 113.5(2) . . ?
O2 C2 O1 125.2(4) . . ?
O2 C2 C3 124.5(3) . . ?
O1 C2 C3 110.2(3) . . ?
N C3 C21 106.4(3) . . ?
N C3 C11 111.7(3) . . ?
C21 C3 C11 111.3(3) . . ?
N C3 C2 107.8(3) . . ?
C21 C3 C2 106.6(3) . . ?
C11 C3 C2 112.6(3) . . ?
C12 C11 C3 111.8(3) . . ?
C12 C11 C16 109.7(3) . . ?
C3 C11 C16 113.2(3) . . ?
O3 C12 C13 123.0(3) . . ?
O3 C12 C11 121.9(3) . . ?
C13 C12 C11 115.1(3) . . ?
C12 C13 C14 110.7(3) . . ?
C15 C14 C13 111.0(3) . . ?
C16 C15 C14 111.5(3) . . ?
C15 C16 C11 111.4(3) . . ?
C22 C21 C26 119.8(3) . . ?
C22 C21 C3 113.9(3) . . ?
C26 C21 C3 126.3(3) . . ?
C21 C22 C23 122.3(3) . . ?
C21 C22 S 110.4(2) . . ?
C23 C22 S 127.2(3) . . ?
C24 C23 C22 118.1(3) . . ?
C23 C24 C25 120.2(3) . . ?
O6 C25 C26 114.9(3) . . ?
O6 C25 C24 124.1(3) . . ?
C26 C25 C24 121.1(3) . . ?
C21 C26 C25 118.6(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
O4 S N C3 -107.6(3) . . . . ?
O5 S N C3 123.2(2) . . . . ?
C22 S N C3 5.1(3) . . . . ?
C1 O1 C2 O2 4.2(6) . . . . ?
C1 O1 C2 C3 -171.2(3) . . . . ?
S N C3 C21 -2.2(3) . . . . ?
S N C3 C11 119.5(3) . . . . ?
S N C3 C2 -116.3(3) . . . . ?
O2 C2 C3 N 15.2(5) . . . . ?
O1 C2 C3 N -169.4(3) . . . . ?
O2 C2 C3 C21 -98.8(4) . . . . ?
O1 C2 C3 C21 76.7(3) . . . . ?
O2 C2 C3 C11 138.9(4) . . . . ?
O1 C2 C3 C11 -45.7(4) . . . . ?
N C3 C11 C12 67.9(3) . . . . ?
C21 C3 C11 C12 -173.3(3) . . . . ?
C2 C3 C11 C12 -53.6(4) . . . . ?
N C3 C11 C16 -56.7(4) . . . . ?
C21 C3 C11 C16 62.1(3) . . . . ?
C2 C3 C11 C16 -178.2(3) . . . . ?
C3 C11 C12 O3 1.3(5) . . . . ?
C16 C11 C12 O3 127.8(4) . . . . ?
C3 C11 C12 C13 -179.0(3) . . . . ?
C16 C11 C12 C13 -52.5(4) . . . . ?
O3 C12 C13 C14 -127.7(4) . . . . ?
C11 C12 C13 C14 52.6(5) . . . . ?
C12 C13 C14 C15 -53.2(5) . . . . ?
C13 C14 C15 C16 56.9(5) . . . . ?
C14 C15 C16 C11 -57.5(4) . . . . ?
C12 C11 C16 C15 53.7(4) . . . . ?
C3 C11 C16 C15 179.5(3) . . . . ?
N C3 C21 C22 -2.9(4) . . . . ?
C11 C3 C21 C22 -124.9(3) . . . . ?
C2 C3 C21 C22 111.9(3) . . . . ?
N C3 C21 C26 178.1(3) . . . . ?
C11 C3 C21 C26 56.1(4) . . . . ?
C2 C3 C21 C26 -67.1(4) . . . . ?
C26 C21 C22 C23 1.9(5) . . . . ?
C3 C21 C22 C23 -177.1(3) . . . . ?
C26 C21 C22 S -174.4(2) . . . . ?
C3 C21 C22 S 6.5(3) . . . . ?
O4 S C22 C21 107.0(3) . . . . ?
O5 S C22 C21 -121.5(2) . . . . ?
N S C22 C21 -6.8(3) . . . . ?
O4 S C22 C23 -69.1(3) . . . . ?
O5 S C22 C23 62.3(3) . . . . ?
N S C22 C23 177.1(3) . . . . ?
C21 C22 C23 C24 -0.8(5) . . . . ?
S C22 C23 C24 174.9(3) . . . . ?
C22 C23 C24 C25 -0.9(5) . . . . ?
C27 O6 C25 C26 169.5(3) . . . . ?
C27 O6 C25 C24 -11.3(5) . . . . ?
C23 C24 C25 O6 -177.6(3) . . . . ?
C23 C24 C25 C26 1.6(5) . . . . ?
C22 C21 C26 C25 -1.2(5) . . . . ?
C3 C21 C26 C25 177.7(3) . . . . ?
O6 C25 C26 C21 178.8(3) . . . . ?
C24 C25 C26 C21 -0.5(5) . . . . ?

_refine_diff_density_max         0.220
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.069



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, Hexane'
####################################################################### 
# 
# 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_lgl012
_database_code_depnum_ccdc_archive 'CCDC 2084361'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2021-05-18 deposited with the CCDC.	2022-03-21 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         'C16 H19 N O6 S'
_chemical_formula_sum            'C16 H19 N O6 S'
_chemical_formula_weight         353.38

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   10.1269(6)
_cell_length_b                   8.0430(5)
_cell_length_c                   10.8756(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.408(2)
_cell_angle_gamma                90
_cell_volume                     806.65(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      4.46
_cell_measurement_theta_max      72.37

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_F_000             372
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.522
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    2.087
_shelx_estimated_absorpt_T_min   0.409
_shelx_estimated_absorpt_T_max   0.841
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5643
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13337
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.464
_diffrn_reflns_theta_max         72.362
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             3036
_reflns_number_gt                2976
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_max     0.932
_reflns_Friedel_fraction_full    0.947

_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0351P)²+0.2455P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1303 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.077(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3036
_refine_ls_number_parameters     223
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0764
_refine_ls_wR_factor_gt          0.0741
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_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
S1 S 0.83516(5) 0.28839(9) 0.19698(5) 0.01692(15) Uani 1 1 d . . . . .
O1 O 0.6539(2) 0.6883(2) 0.2740(2) 0.0213(4) Uani 1 1 d . . . . .
O2 O 0.8665(2) 0.7061(3) 0.4538(2) 0.0285(5) Uani 1 1 d . . . . .
O3 O 0.9070(2) 0.1311(3) 0.2114(2) 0.0279(5) Uani 1 1 d . . . . .
O4 O 0.8463(2) 0.4016(3) 0.0993(2) 0.0275(5) Uani 1 1 d . . . . .
O5 O 0.24223(18) 0.3232(3) 0.14493(18) 0.0230(5) Uani 1 1 d . . . . .
O6 O 0.6242(2) 0.5731(3) 0.5299(2) 0.0285(5) Uani 1 1 d . . . . .
N1 N 0.8875(2) 0.3780(3) 0.3451(2) 0.0181(5) Uani 1 1 d D . . . .
H1N H 0.961(3) 0.328(4) 0.412(3) 0.028(9) Uiso 1 1 d D . . . .
C1 C 0.6450(4) 0.8674(4) 0.2729(4) 0.0340(7) Uani 1 1 d . . . . .
H1A H 0.557881 0.903409 0.195145 0.051 Uiso 1 1 calc R U . . .
H1B H 0.731061 0.914592 0.266345 0.051 Uiso 1 1 calc R U . . .
H1C H 0.639961 0.905780 0.356365 0.051 Uiso 1 1 calc R U . . .
C2 C 0.7678(3) 0.6236(3) 0.3748(2) 0.0176(5) Uani 1 1 d . . . . .
C3 C 0.7667(2) 0.4333(3) 0.3796(2) 0.0152(5) Uani 1 1 d . . . . .
C11 C 0.6296(3) 0.3566(3) 0.2711(2) 0.0139(5) Uani 1 1 d . . . . .
C12 C 0.6543(2) 0.2743(4) 0.1701(2) 0.0148(5) Uani 1 1 d . . . . .
C13 C 0.5434(3) 0.2049(4) 0.0586(3) 0.0186(5) Uani 1 1 d . . . . .
H13 H 0.563320 0.149984 -0.009260 0.022 Uiso 1 1 calc R U . . .
C14 C 0.4028(3) 0.2173(4) 0.0483(3) 0.0177(5) Uani 1 1 d . . . . .
H14 H 0.324792 0.169430 -0.026492 0.021 Uiso 1 1 calc R U . . .
C15 C 0.3762(2) 0.3010(4) 0.1489(2) 0.0164(5) Uani 1 1 d . . . . .
C16 C 0.4898(3) 0.3695(3) 0.2615(2) 0.0154(5) Uani 1 1 d . . . . .
H16 H 0.470876 0.423868 0.330148 0.019 Uiso 1 1 calc R U . . .
C17 C 0.1203(2) 0.2857(5) 0.0210(2) 0.0261(6) Uani 1 1 d . . . . .
H17A H 0.030799 0.320390 0.027783 0.039 Uiso 1 1 calc R U . . .
H17B H 0.116960 0.165751 0.004048 0.039 Uiso 1 1 calc R U . . .
H17C H 0.129873 0.345264 -0.053498 0.039 Uiso 1 1 calc R U . . .
C21 C 0.8029(3) 0.3779(4) 0.5265(3) 0.0167(5) Uani 1 1 d . . . . .
H21 H 0.907388 0.405110 0.580869 0.020 Uiso 1 1 calc R U . . .
C22 C 0.7163(3) 0.4708(3) 0.5911(3) 0.0186(5) Uani 1 1 d . . . . .
C23 C 0.7544(3) 0.4233(4) 0.7357(3) 0.0255(6) Uani 1 1 d . . . . .
H23A H 0.687091 0.479269 0.767321 0.031 Uiso 1 1 calc R U . . .
H23B H 0.853984 0.461730 0.792796 0.031 Uiso 1 1 calc R U . . .
C24 C 0.7454(3) 0.2350(4) 0.7508(3) 0.0284(7) Uani 1 1 d . . . . .
H24A H 0.781603 0.206816 0.847808 0.034 Uiso 1 1 calc R U . . .
H24B H 0.642718 0.199685 0.706212 0.034 Uiso 1 1 calc R U . . .
C25 C 0.8339(3) 0.1401(4) 0.6888(3) 0.0259(6) Uani 1 1 d . . . . .
H25A H 0.819786 0.019065 0.694668 0.031 Uiso 1 1 calc R U . . .
H25B H 0.938224 0.164996 0.739838 0.031 Uiso 1 1 calc R U . . .
C26 C 0.7863(3) 0.1902(4) 0.5409(3) 0.0207(6) Uani 1 1 d . . . . .
H26A H 0.683720 0.158183 0.488984 0.025 Uiso 1 1 calc R U . . .
H26B H 0.845673 0.129498 0.502535 0.025 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.436(2) . ?
S1 O4 1.438(2) . ?
S1 N1 1.640(2) . ?
S1 C12 1.735(2) . ?
O1 C2 1.326(3) . ?
O1 C1 1.443(4) . ?
O2 C2 1.211(3) . ?
O5 C15 1.351(3) . ?
O5 C17 1.434(3) . ?
O6 C22 1.215(3) . ?
N1 C3 1.488(3) . ?
N1 H1N 0.89(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.532(4) . ?
C3 C11 1.532(3) . ?
C3 C21 1.549(3) . ?
C11 C16 1.380(3) . ?
C11 C12 1.391(3) . ?
C12 C13 1.385(3) . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.402(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.401(3) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C22 1.527(4) . ?
C21 C26 1.534(4) . ?
C21 H21 1.0000 . ?
C22 C23 1.505(4) . ?
C23 C24 1.530(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.530(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.530(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O4 116.60(12) . . ?
O3 S1 N1 109.66(12) . . ?
O4 S1 N1 110.81(13) . . ?
O3 S1 C12 114.40(13) . . ?
O4 S1 C12 108.43(11) . . ?
N1 S1 C12 94.84(11) . . ?
C2 O1 C1 115.4(3) . . ?
C15 O5 C17 117.74(19) . . ?
C3 N1 S1 114.42(16) . . ?
C3 N1 H1N 115(2) . . ?
S1 N1 H1N 115(2) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 O1 123.5(3) . . ?
O2 C2 C3 122.6(2) . . ?
O1 C2 C3 113.8(2) . . ?
N1 C3 C2 105.8(2) . . ?
N1 C3 C11 105.2(2) . . ?
C2 C3 C11 113.2(2) . . ?
N1 C3 C21 107.74(19) . . ?
C2 C3 C21 108.7(2) . . ?
C11 C3 C21 115.5(2) . . ?
C16 C11 C12 119.3(2) . . ?
C16 C11 C3 127.1(2) . . ?
C12 C11 C3 113.5(2) . . ?
C13 C12 C11 122.6(2) . . ?
C13 C12 S1 126.24(19) . . ?
C11 C12 S1 110.95(18) . . ?
C12 C13 C14 118.4(2) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C13 C14 C15 119.6(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
O5 C15 C16 115.3(2) . . ?
O5 C15 C14 123.5(2) . . ?
C16 C15 C14 121.2(2) . . ?
C11 C16 C15 118.9(2) . . ?
C11 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 C26 109.1(2) . . ?
C22 C21 C3 113.4(2) . . ?
C26 C21 C3 113.5(2) . . ?
C22 C21 H21 106.8 . . ?
C26 C21 H21 106.8 . . ?
C3 C21 H21 106.8 . . ?
O6 C22 C23 123.5(3) . . ?
O6 C22 C21 122.4(2) . . ?
C23 C22 C21 114.1(2) . . ?
C22 C23 C24 111.2(2) . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 112.0(3) . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 C26 110.2(2) . . ?
C24 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 C21 111.5(3) . . ?
C25 C26 H26A 109.3 . . ?
C21 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C21 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?

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
O3 S1 N1 C3 -128.12(19) . . . . ?
O4 S1 N1 C3 101.76(19) . . . . ?
C12 S1 N1 C3 -10.1(2) . . . . ?
C1 O1 C2 O2 -7.3(4) . . . . ?
C1 O1 C2 C3 175.1(3) . . . . ?
S1 N1 C3 C2 -109.8(2) . . . . ?
S1 N1 C3 C11 10.2(3) . . . . ?
S1 N1 C3 C21 134.03(19) . . . . ?
O2 C2 C3 N1 -66.1(3) . . . . ?
O1 C2 C3 N1 111.6(2) . . . . ?
O2 C2 C3 C11 179.1(2) . . . . ?
O1 C2 C3 C11 -3.1(3) . . . . ?
O2 C2 C3 C21 49.3(3) . . . . ?
O1 C2 C3 C21 -132.9(2) . . . . ?
N1 C3 C11 C16 178.5(2) . . . . ?
C2 C3 C11 C16 -66.4(3) . . . . ?
C21 C3 C11 C16 59.8(4) . . . . ?
N1 C3 C11 C12 -5.2(3) . . . . ?
C2 C3 C11 C12 109.8(3) . . . . ?
C21 C3 C11 C12 -124.0(2) . . . . ?
C16 C11 C12 C13 0.4(4) . . . . ?
C3 C11 C12 C13 -176.1(3) . . . . ?
C16 C11 C12 S1 175.2(2) . . . . ?
C3 C11 C12 S1 -1.3(3) . . . . ?
O3 S1 C12 C13 -64.8(3) . . . . ?
O4 S1 C12 C13 67.2(3) . . . . ?
N1 S1 C12 C13 -178.9(3) . . . . ?
O3 S1 C12 C11 120.7(2) . . . . ?
O4 S1 C12 C11 -107.3(2) . . . . ?
N1 S1 C12 C11 6.5(2) . . . . ?
C11 C12 C13 C14 -0.4(4) . . . . ?
S1 C12 C13 C14 -174.4(2) . . . . ?
C12 C13 C14 C15 0.9(4) . . . . ?
C17 O5 C15 C16 168.0(3) . . . . ?
C17 O5 C15 C14 -11.5(4) . . . . ?
C13 C14 C15 O5 178.0(3) . . . . ?
C13 C14 C15 C16 -1.4(4) . . . . ?
C12 C11 C16 C15 -0.9(4) . . . . ?
C3 C11 C16 C15 175.2(3) . . . . ?
O5 C15 C16 C11 -178.1(2) . . . . ?
C14 C15 C16 C11 1.4(4) . . . . ?
N1 C3 C21 C22 161.7(2) . . . . ?
C2 C3 C21 C22 47.5(3) . . . . ?
C11 C3 C21 C22 -81.0(3) . . . . ?
N1 C3 C21 C26 -73.1(3) . . . . ?
C2 C3 C21 C26 172.7(2) . . . . ?
C11 C3 C21 C26 44.2(3) . . . . ?
C26 C21 C22 O6 -124.8(3) . . . . ?
C3 C21 C22 O6 2.8(4) . . . . ?
C26 C21 C22 C23 54.7(3) . . . . ?
C3 C21 C22 C23 -177.7(2) . . . . ?
O6 C22 C23 C24 126.5(3) . . . . ?
C21 C22 C23 C24 -53.0(3) . . . . ?
C22 C23 C24 C25 52.6(3) . . . . ?
C23 C24 C25 C26 -55.3(3) . . . . ?
C24 C25 C26 C21 57.9(3) . . . . ?
C22 C21 C26 C25 -56.6(3) . . . . ?
C3 C21 C26 C25 175.8(2) . . . . ?

_refine_diff_density_max         0.183
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.060



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, PE'
####################################################################### 
# 
# 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_lgl008
_database_code_depnum_ccdc_archive 'CCDC 2058446'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2021-01-25 deposited with the CCDC.	2022-03-21 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         'C15 H26 N3 O, 2(C F3 O3 S)'
_chemical_formula_sum            'C17 H26 F6 N3 O7 S2'
_chemical_formula_weight         562.53

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'
F F 0.0727 0.0534 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   11.0402(9)
_cell_length_b                   9.5966(8)
_cell_length_c                   12.5085(10)
_cell_angle_alpha                90
_cell_angle_beta                 115.079(2)
_cell_angle_gamma                90
_cell_volume                     1200.31(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9873
_cell_measurement_theta_min      3.90
_cell_measurement_theta_max      68.35

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_F_000             582
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    2.853
_shelx_estimated_absorpt_T_min   0.531
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6910
_exptl_absorpt_correction_T_max  0.8960
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16870
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.902
_diffrn_reflns_theta_max         68.376
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             4282
_reflns_number_gt                4214
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.838
_reflns_Friedel_fraction_max     0.944
_reflns_Friedel_fraction_full    0.950

_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0574P)²+1.6074P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1875 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.102(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4282
_refine_ls_number_parameters     328
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1203
_refine_ls_wR_factor_gt          0.1194
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.232
_refine_ls_shift/su_max          0.001
_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
O1 O 0.8610(3) 0.2711(3) 0.4580(3) 0.0207(6) Uani 1 1 d . . . . .
N1 N 0.6336(4) 0.2071(4) 0.4692(3) 0.0227(8) Uani 1 1 d D . . . .
H1N H 0.697(6) 0.150(7) 0.468(6) 0.05(2) Uiso 1 1 d D . . . .
N2 N 0.8092(4) 0.4998(4) 0.4243(3) 0.0170(7) Uani 1 1 d . . . . .
N3 N 0.6587(4) 0.5564(4) 0.1725(3) 0.0248(8) Uani 1 1 d D . . . .
H3N H 0.600(7) 0.543(10) 0.098(3) 0.08(3) Uiso 1 1 d D . . . .
C1 C 0.7934(4) 0.3718(5) 0.4609(3) 0.0164(8) Uani 1 1 d . . . . .
C2 C 0.6900(4) 0.3477(4) 0.5105(4) 0.0165(8) Uani 1 1 d . . . . .
H2 H 0.617806 0.419644 0.479027 0.020 Uiso 1 1 calc DR U . . .
C3 C 0.7547(4) 0.3499(5) 0.6466(4) 0.0192(9) Uani 1 1 d . . . . .
H3 H 0.797582 0.257006 0.674201 0.023 Uiso 1 1 calc R U . . .
C4 C 0.8628(5) 0.4610(5) 0.7029(4) 0.0223(9) Uani 1 1 d . . . . .
H4A H 0.823148 0.554962 0.679932 0.027 Uiso 1 1 calc R U . . .
H4B H 0.933399 0.449822 0.674578 0.027 Uiso 1 1 calc R U . . .
C5 C 0.9237(5) 0.4462(6) 0.8376(4) 0.0297(11) Uani 1 1 d . . . . .
H5A H 0.967693 0.354140 0.860097 0.036 Uiso 1 1 calc R U . . .
H5B H 0.992938 0.518808 0.873573 0.036 Uiso 1 1 calc R U . . .
C6 C 0.8189(5) 0.4601(6) 0.8854(4) 0.0316(11) Uani 1 1 d . . . . .
H6A H 0.782089 0.555829 0.871103 0.038 Uiso 1 1 calc R U . . .
H6B H 0.860968 0.443928 0.971746 0.038 Uiso 1 1 calc R U . . .
C7 C 0.7060(5) 0.3560(6) 0.8269(4) 0.0283(10) Uani 1 1 d . . . . .
H7A H 0.635192 0.373281 0.854079 0.034 Uiso 1 1 calc R U . . .
H7B H 0.740564 0.260478 0.851063 0.034 Uiso 1 1 calc R U . . .
C8 C 0.6454(4) 0.3668(5) 0.6911(4) 0.0215(9) Uani 1 1 d . . . . .
H8A H 0.576784 0.293503 0.656000 0.026 Uiso 1 1 calc R U . . .
H8B H 0.601373 0.458539 0.666054 0.026 Uiso 1 1 calc R U . . .
C11 C 0.7451(5) 0.6292(5) 0.4402(4) 0.0240(9) Uani 1 1 d . . . . .
H11A H 0.806331 0.676053 0.513820 0.029 Uiso 1 1 calc R U . . .
H11B H 0.662350 0.604709 0.448378 0.029 Uiso 1 1 calc DR U . . .
C12 C 0.7110(5) 0.7286(5) 0.3376(4) 0.0239(10) Uani 1 1 d . . . . .
H12A H 0.674919 0.815972 0.356738 0.029 Uiso 1 1 calc R U . . .
C13 C 0.6082(5) 0.6742(5) 0.2215(4) 0.0265(10) Uani 1 1 d . . . . .
H13A H 0.528914 0.642037 0.232333 0.032 Uiso 1 1 calc R U . . .
H13B H 0.579292 0.751312 0.163462 0.032 Uiso 1 1 calc R U . . .
C14 C 0.8398(5) 0.7655(5) 0.3270(5) 0.0289(11) Uani 1 1 d . . . . .
H14A H 0.821329 0.834429 0.263057 0.035 Uiso 1 1 calc R U . . .
H14B H 0.905466 0.806251 0.401832 0.035 Uiso 1 1 calc R U . . .
C15 C 0.8947(5) 0.6315(6) 0.2993(4) 0.0274(10) Uani 1 1 d . . . . .
H15A H 0.980546 0.654891 0.294430 0.033 Uiso 1 1 calc R U . . .
C16 C 0.9260(4) 0.5236(5) 0.3975(4) 0.0232(10) Uani 1 1 d . . . . .
H16A H 0.951994 0.434650 0.372986 0.028 Uiso 1 1 calc R U . . .
H16B H 1.002531 0.556424 0.469587 0.028 Uiso 1 1 calc R U . . .
C17 C 0.7975(5) 0.5786(6) 0.1787(4) 0.0310(11) Uani 1 1 d . . . . .
H17A H 0.792619 0.646704 0.117578 0.037 Uiso 1 1 calc R U . . .
H17B H 0.831098 0.489466 0.161773 0.037 Uiso 1 1 calc R U . . .
S1S S 0.30323(10) 0.40836(11) 0.35009(10) 0.0237(3) Uani 1 1 d . . . . .
O1S O 0.3970(3) 0.5172(4) 0.3573(3) 0.0284(8) Uani 1 1 d . . . . .
O2S O 0.3583(3) 0.2699(4) 0.3704(3) 0.0332(8) Uani 1 1 d . . . . .
O3S O 0.2207(4) 0.4423(4) 0.4097(4) 0.0394(10) Uani 1 1 d . . . . .
C1S C 0.1860(5) 0.4050(6) 0.1944(5) 0.0380(12) Uani 1 1 d . . . . .
F1S F 0.2462(5) 0.3775(5) 0.1260(3) 0.0647(12) Uani 1 1 d . . . . .
F2S F 0.0916(4) 0.3103(4) 0.1743(4) 0.0616(12) Uani 1 1 d . . . . .
F3S F 0.1245(4) 0.5274(4) 0.1619(3) 0.0507(10) Uani 1 1 d . . . . .
S2SX S 0.42529(13) 0.65272(14) -0.17165(11) 0.0262(3) Uani 0.868(3) 1 d D . P A
1
O4SX O 0.4063(5) 0.5421(4) -0.2535(4) 0.0362(10) Uani 0.868(3) 1 d D . P A 1
S2SY S 0.4307(8) 0.7224(9) -0.1171(7) 0.0262(3) Uani 0.132(3) 1 d D . P A 2
O4SY O 0.429(3) 0.818(3) -0.0327(19) 0.042(7) Uani 0.132(3) 1 d D . P A 2
O5S O 0.5374(4) 0.6346(6) -0.0617(3) 0.0547(12) Uani 1 1 d D . . . .
O6S O 0.4111(3) 0.7891(3) -0.2242(3) 0.0276(8) Uani 1 1 d D . . . .
C2S C 0.2829(6) 0.6352(6) -0.1383(5) 0.0399(13) Uani 1 1 d D . . . .
F4SX F 0.2796(5) 0.7443(6) -0.0688(4) 0.0658(7) Uani 0.868(3) 1 d D . P A 1
F4SY F 0.308(2) 0.527(2) -0.2288(17) 0.0658(7) Uani 0.132(3) 1 d D . P A 2
F5S F 0.2876(5) 0.5233(5) -0.0770(4) 0.0658(7) Uani 1 1 d D . . . .
F6S F 0.1681(4) 0.6382(5) -0.2287(4) 0.0658(7) Uani 1 1 d 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
O1 C1 1.230(5) . ?
N1 C2 1.484(6) . ?
N2 C1 1.348(6) . ?
N2 C16 1.482(5) . ?
N2 C11 1.483(6) . ?
N3 C13 1.500(6) . ?
N3 C17 1.517(6) . ?
C1 C2 1.531(6) . ?
C2 C3 1.542(5) . ?
C3 C4 1.531(6) . ?
C3 C8 1.537(6) . ?
C4 C5 1.532(6) . ?
C5 C6 1.518(7) . ?
C6 C7 1.521(8) . ?
C7 C8 1.542(6) . ?
C11 C12 1.513(6) . ?
C12 C13 1.508(7) . ?
C12 C14 1.524(7) . ?
C14 C15 1.523(7) . ?
C15 C17 1.521(7) . ?
C15 C16 1.530(6) . ?
S1S O3S 1.438(4) . ?
S1S O2S 1.438(4) . ?
S1S O1S 1.446(4) . ?
S1S C1S 1.826(5) . ?
C1S F1S 1.314(7) . ?
C1S F2S 1.324(7) . ?
C1S F3S 1.331(7) . ?
S2SX O5S 1.418(4) . ?
S2SX O4SX 1.427(4) . ?
S2SX O6S 1.443(4) . ?
S2SX C2S 1.797(6) . ?
S2SY O5S 1.373(9) . ?
S2SY O4SY 1.405(19) . ?
S2SY O6S 1.415(8) . ?
S2SY C2S 1.752(10) . ?
C2S F6S 1.293(7) . ?
C2S F5S 1.308(7) . ?
C2S F4SX 1.371(8) . ?
C2S F4SY 1.645(15) . ?

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
C1 N2 C16 117.9(3) . . ?
C1 N2 C11 125.5(3) . . ?
C16 N2 C11 114.3(4) . . ?
C13 N3 C17 114.6(4) . . ?
O1 C1 N2 122.6(4) . . ?
O1 C1 C2 117.4(4) . . ?
N2 C1 C2 120.0(4) . . ?
N1 C2 C1 105.7(3) . . ?
N1 C2 C3 109.0(3) . . ?
C1 C2 C3 111.7(3) . . ?
C4 C3 C8 109.8(4) . . ?
C4 C3 C2 115.0(4) . . ?
C8 C3 C2 109.5(4) . . ?
C3 C4 C5 109.6(4) . . ?
C6 C5 C4 111.9(4) . . ?
C5 C6 C7 111.0(4) . . ?
C6 C7 C8 111.8(4) . . ?
C3 C8 C7 110.6(4) . . ?
N2 C11 C12 112.1(4) . . ?
C13 C12 C11 114.4(4) . . ?
C13 C12 C14 110.2(4) . . ?
C11 C12 C14 108.3(4) . . ?
N3 C13 C12 113.3(4) . . ?
C15 C14 C12 107.5(4) . . ?
C17 C15 C14 109.0(4) . . ?
C17 C15 C16 113.2(4) . . ?
C14 C15 C16 111.4(4) . . ?
N2 C16 C15 111.4(4) . . ?
N3 C17 C15 111.8(4) . . ?
O3S S1S O2S 115.6(2) . . ?
O3S S1S O1S 113.5(2) . . ?
O2S S1S O1S 114.7(2) . . ?
O3S S1S C1S 103.8(3) . . ?
O2S S1S C1S 103.2(3) . . ?
O1S S1S C1S 104.1(2) . . ?
F1S C1S F2S 108.2(5) . . ?
F1S C1S F3S 108.2(5) . . ?
F2S C1S F3S 106.8(4) . . ?
F1S C1S S1S 111.9(4) . . ?
F2S C1S S1S 111.1(4) . . ?
F3S C1S S1S 110.4(4) . . ?
O5S S2SX O4SX 114.0(3) . . ?
O5S S2SX O6S 115.8(3) . . ?
O4SX S2SX O6S 113.2(2) . . ?
O5S S2SX C2S 104.6(3) . . ?
O4SX S2SX C2S 102.7(3) . . ?
O6S S2SX C2S 104.7(2) . . ?
O5S S2SY O4SY 107.6(13) . . ?
O5S S2SY O6S 120.7(7) . . ?
O4SY S2SY O6S 111.7(13) . . ?
O5S S2SY C2S 109.1(6) . . ?
O4SY S2SY C2S 96.8(15) . . ?
O6S S2SY C2S 108.3(5) . . ?
F6S C2S F5S 108.2(5) . . ?
F6S C2S F4SX 104.9(5) . . ?
F5S C2S F4SX 105.1(4) . . ?
F6S C2S F4SY 78.5(8) . . ?
F5S C2S F4SY 84.7(8) . . ?
F6S C2S S2SY 128.8(5) . . ?
F5S C2S S2SY 120.1(5) . . ?
F4SY C2S S2SY 89.3(9) . . ?
F6S C2S S2SX 115.2(4) . . ?
F5S C2S S2SX 113.1(4) . . ?
F4SX C2S S2SX 109.6(4) . . ?

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
C16 N2 C1 O1 -9.7(6) . . . . ?
C11 N2 C1 O1 -171.1(4) . . . . ?
C16 N2 C1 C2 169.2(4) . . . . ?
C11 N2 C1 C2 7.7(6) . . . . ?
O1 C1 C2 N1 -37.5(5) . . . . ?
N2 C1 C2 N1 143.6(4) . . . . ?
O1 C1 C2 C3 81.0(5) . . . . ?
N2 C1 C2 C3 -98.0(4) . . . . ?
N1 C2 C3 C4 156.5(4) . . . . ?
C1 C2 C3 C4 40.0(5) . . . . ?
N1 C2 C3 C8 -79.3(4) . . . . ?
C1 C2 C3 C8 164.2(4) . . . . ?
C8 C3 C4 C5 59.1(5) . . . . ?
C2 C3 C4 C5 -176.8(4) . . . . ?
C3 C4 C5 C6 -58.4(5) . . . . ?
C4 C5 C6 C7 55.5(6) . . . . ?
C5 C6 C7 C8 -53.6(6) . . . . ?
C4 C3 C8 C7 -57.9(5) . . . . ?
C2 C3 C8 C7 174.9(4) . . . . ?
C6 C7 C8 C3 55.3(5) . . . . ?
C1 N2 C11 C12 -145.7(4) . . . . ?
C16 N2 C11 C12 52.3(5) . . . . ?
N2 C11 C12 C13 64.2(5) . . . . ?
N2 C11 C12 C14 -59.2(5) . . . . ?
C17 N3 C13 C12 -44.7(5) . . . . ?
C11 C12 C13 N3 -69.4(5) . . . . ?
C14 C12 C13 N3 53.0(5) . . . . ?
C13 C12 C14 C15 -63.1(5) . . . . ?
C11 C12 C14 C15 62.8(5) . . . . ?
C12 C14 C15 C17 65.0(5) . . . . ?
C12 C14 C15 C16 -60.7(5) . . . . ?
C1 N2 C16 C15 148.4(4) . . . . ?
C11 N2 C16 C15 -48.1(5) . . . . ?
C17 C15 C16 N2 -70.4(5) . . . . ?
C14 C15 C16 N2 52.9(5) . . . . ?
C13 N3 C17 C15 46.4(5) . . . . ?
C14 C15 C17 N3 -56.7(5) . . . . ?
C16 C15 C17 N3 67.9(5) . . . . ?
O3S S1S C1S F1S 178.9(4) . . . . ?
O2S S1S C1S F1S -60.2(5) . . . . ?
O1S S1S C1S F1S 59.9(5) . . . . ?
O3S S1S C1S F2S -60.1(5) . . . . ?
O2S S1S C1S F2S 60.9(5) . . . . ?
O1S S1S C1S F2S -179.0(4) . . . . ?
O3S S1S C1S F3S 58.3(4) . . . . ?
O2S S1S C1S F3S 179.2(4) . . . . ?
O1S S1S C1S F3S -60.7(4) . . . . ?
O5S S2SY C2S F6S -139.9(6) . . . . ?
O4SY S2SY C2S F6S 108.8(13) . . . . ?
O6S S2SY C2S F6S -6.8(10) . . . . ?
O5S S2SY C2S F5S 18.2(8) . . . . ?
O4SY S2SY C2S F5S -93.1(12) . . . . ?
O6S S2SY C2S F5S 151.3(6) . . . . ?
O5S S2SY C2S F4SY -65.3(9) . . . . ?
O4SY S2SY C2S F4SY -176.6(14) . . . . ?
O6S S2SY C2S F4SY 67.8(9) . . . . ?
O5S S2SX C2S F6S -175.2(5) . . . . ?
O4SX S2SX C2S F6S -55.9(5) . . . . ?
O6S S2SX C2S F6S 62.6(5) . . . . ?
O5S S2SX C2S F5S -50.1(5) . . . . ?
O4SX S2SX C2S F5S 69.2(5) . . . . ?
O6S S2SX C2S F5S -172.4(4) . . . . ?
O5S S2SX C2S F4SX 66.7(5) . . . . ?
O4SX S2SX C2S F4SX -173.9(4) . . . . ?
O6S S2SX C2S F4SX -55.5(4) . . . . ?

_refine_diff_density_max         0.788
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.068



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeOH, Ether, PE'
####################################################################### 
# 
# 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_lgl013
_database_code_depnum_ccdc_archive 'CCDC 2090581'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2021-06-17 deposited with the CCDC.	2022-03-21 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         'C16 H20 N2 O6 S'
_chemical_formula_sum            'C16 H20 N2 O6 S'
_chemical_formula_weight         368.40

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'

_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                   8.1051(4)
_cell_length_b                   14.1921(6)
_cell_length_c                   15.2659(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1756.01(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9814
_cell_measurement_theta_min      4.25
_cell_measurement_theta_max      68.30

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.548
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.073
_exptl_absorpt_coefficient_mu    1.957
_shelx_estimated_absorpt_T_min   0.414
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5546
_exptl_absorpt_correction_T_max  0.9897
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24936
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.253
_diffrn_reflns_theta_max         68.361
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3201
_reflns_number_gt                3065
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.997

_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0581P)²+0.6637P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0063(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1283 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.072(10)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3201
_refine_ls_number_parameters     237
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1054
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_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
S1 S 0.27608(10) 0.75158(5) 0.80310(5) 0.0295(2) Uani 1 1 d . . . . .
O1 O 0.1295(3) 0.7167(2) 0.84446(19) 0.0452(7) Uani 1 1 d . . . . .
O2 O 0.2884(4) 0.85190(17) 0.79537(19) 0.0473(7) Uani 1 1 d . . . . .
O3 O 0.5587(3) 0.75942(17) 0.60636(16) 0.0370(6) Uani 1 1 d . . . . .
O4 O 0.6899(3) 0.62028(18) 0.61782(16) 0.0344(6) Uani 1 1 d . . . . .
O5 O 0.8313(3) 0.5390(2) 0.94169(17) 0.0440(7) Uani 1 1 d . . . . .
O6 O 0.2031(3) 0.58119(16) 0.46540(14) 0.0289(5) Uani 1 1 d D . . . .
H6O H 0.180(5) 0.637(2) 0.447(3) 0.039(11) Uiso 1 1 d D . . . .
N1 N 0.3030(3) 0.70048(18) 0.70752(17) 0.0271(6) Uani 1 1 d D . . . .
H1N H 0.294(6) 0.745(3) 0.667(3) 0.054(13) Uiso 1 1 d D . . . .
N2 N 0.2833(3) 0.60178(17) 0.54631(15) 0.0204(5) Uani 1 1 d . . . . .
C1 C 0.4477(4) 0.63840(19) 0.70146(19) 0.0203(6) Uani 1 1 d . . . . .
C2 C 0.5701(4) 0.6806(2) 0.63526(19) 0.0249(6) Uani 1 1 d . . . . .
C3 C 0.8218(6) 0.6536(4) 0.5610(3) 0.0565(12) Uani 1 1 d . . . . .
H3A H 0.895341 0.600969 0.546597 0.085 Uiso 1 1 calc R U . . .
H3B H 0.884629 0.702851 0.591161 0.085 Uiso 1 1 calc R U . . .
H3C H 0.774335 0.679248 0.507024 0.085 Uiso 1 1 calc R U . . .
C11 C 0.4488(4) 0.6996(2) 0.8503(2) 0.0252(7) Uani 1 1 d . . . . .
C12 C 0.5274(4) 0.6405(2) 0.79218(18) 0.0217(6) Uani 1 1 d . . . . .
C13 C 0.6595(4) 0.5855(2) 0.8187(2) 0.0258(7) Uani 1 1 d . . . . .
H13 H 0.715040 0.545263 0.778638 0.031 Uiso 1 1 calc R U . . .
C14 C 0.7083(4) 0.5912(3) 0.9063(2) 0.0295(7) Uani 1 1 d . . . . .
C15 C 0.6284(4) 0.6521(3) 0.9648(2) 0.0327(8) Uani 1 1 d . . . . .
H15 H 0.664756 0.655463 1.023829 0.039 Uiso 1 1 calc R U . . .
C16 C 0.4983(4) 0.7068(2) 0.9380(2) 0.0311(7) Uani 1 1 d . . . . .
H16 H 0.443788 0.748122 0.977434 0.037 Uiso 1 1 calc R U . . .
C21 C 0.3990(3) 0.5370(2) 0.67724(18) 0.0189(6) Uani 1 1 d . . . . .
H21 H 0.502189 0.498357 0.676993 0.023 Uiso 1 1 calc R U . . .
C22 C 0.3198(3) 0.5267(2) 0.58815(18) 0.0190(6) Uani 1 1 d . . . . .
C23 C 0.2825(4) 0.4272(2) 0.5620(2) 0.0281(7) Uani 1 1 d . . . . .
H23A H 0.386490 0.391065 0.556750 0.034 Uiso 1 1 calc R U . . .
H23B H 0.226784 0.426619 0.504250 0.034 Uiso 1 1 calc R U . . .
C24 C 0.1704(4) 0.3811(2) 0.6310(2) 0.0325(8) Uani 1 1 d . . . . .
H24A H 0.060296 0.411188 0.629479 0.039 Uiso 1 1 calc R U . . .
H24B H 0.156323 0.313452 0.616973 0.039 Uiso 1 1 calc R U . . .
C25 C 0.2432(4) 0.3908(2) 0.7225(2) 0.0292(7) Uani 1 1 d . . . . .
H25A H 0.164134 0.365296 0.765906 0.035 Uiso 1 1 calc R U . . .
H25B H 0.345831 0.353256 0.726296 0.035 Uiso 1 1 calc R U . . .
C26 C 0.2812(4) 0.4929(2) 0.74493(18) 0.0260(6) Uani 1 1 d . . . . .
H26A H 0.332238 0.496097 0.803788 0.031 Uiso 1 1 calc R U . . .
H26B H 0.177234 0.529477 0.746553 0.031 Uiso 1 1 calc R U . . .
C27 C 0.9176(6) 0.4774(5) 0.8849(3) 0.0716(17) Uani 1 1 d . . . . .
H27A H 1.000638 0.442427 0.918308 0.107 Uiso 1 1 calc R U . . .
H27B H 0.972055 0.514170 0.838868 0.107 Uiso 1 1 calc R U . . .
H27C H 0.839722 0.433101 0.858182 0.107 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.432(3) . ?
S1 O1 1.434(3) . ?
S1 N1 1.644(3) . ?
S1 C11 1.738(3) . ?
O3 C2 1.206(4) . ?
O4 C2 1.322(4) . ?
O4 C3 1.455(4) . ?
O5 C14 1.355(4) . ?
O5 C27 1.416(6) . ?
O6 N2 1.426(3) . ?
O6 H6O 0.87(2) . ?
N1 C1 1.470(4) . ?
N1 H1N 0.89(3) . ?
N2 C22 1.277(4) . ?
C1 C12 1.528(4) . ?
C1 C2 1.538(4) . ?
C1 C21 1.538(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C11 C12 1.377(4) . ?
C11 C16 1.401(5) . ?
C12 C13 1.385(4) . ?
C13 C14 1.397(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.401(5) . ?
C15 C16 1.372(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.511(4) . ?
C21 C26 1.539(4) . ?
C21 H21 1.0000 . ?
C22 C23 1.498(4) . ?
C23 C24 1.538(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.522(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.521(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

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 O1 115.94(18) . . ?
O2 S1 N1 110.86(16) . . ?
O1 S1 N1 110.41(16) . . ?
O2 S1 C11 113.56(17) . . ?
O1 S1 C11 109.79(16) . . ?
N1 S1 C11 94.20(14) . . ?
C2 O4 C3 116.7(3) . . ?
C14 O5 C27 117.2(3) . . ?
N2 O6 H6O 101(3) . . ?
C1 N1 S1 115.2(2) . . ?
C1 N1 H1N 117(3) . . ?
S1 N1 H1N 107(3) . . ?
C22 N2 O6 111.6(2) . . ?
N1 C1 C12 105.6(2) . . ?
N1 C1 C2 108.8(2) . . ?
C12 C1 C2 108.4(2) . . ?
N1 C1 C21 111.8(2) . . ?
C12 C1 C21 110.1(2) . . ?
C2 C1 C21 111.9(2) . . ?
O3 C2 O4 125.7(3) . . ?
O3 C2 C1 123.5(3) . . ?
O4 C2 C1 110.7(3) . . ?
O4 C3 H3A 109.5 . . ?
O4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C12 C11 C16 121.8(3) . . ?
C12 C11 S1 111.4(2) . . ?
C16 C11 S1 126.5(3) . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 C1 113.6(3) . . ?
C13 C12 C1 125.5(3) . . ?
C12 C13 C14 117.8(3) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
O5 C14 C13 123.9(3) . . ?
O5 C14 C15 115.0(3) . . ?
C13 C14 C15 121.0(3) . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C11 117.6(3) . . ?
C15 C16 H16 121.2 . . ?
C11 C16 H16 121.2 . . ?
C22 C21 C1 114.6(2) . . ?
C22 C21 C26 107.6(2) . . ?
C1 C21 C26 112.2(2) . . ?
C22 C21 H21 107.4 . . ?
C1 C21 H21 107.4 . . ?
C26 C21 H21 107.4 . . ?
N2 C22 C23 127.3(3) . . ?
N2 C22 C21 117.9(2) . . ?
C23 C22 C21 114.6(2) . . ?
C22 C23 C24 109.7(3) . . ?
C22 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C25 C24 C23 111.2(3) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C24 111.8(3) . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C21 111.2(2) . . ?
C25 C26 H26A 109.4 . . ?
C21 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C21 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
O5 C27 H27A 109.5 . . ?
O5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 N1 C1 117.0(2) . . . . ?
O1 S1 N1 C1 -113.1(2) . . . . ?
C11 S1 N1 C1 -0.2(2) . . . . ?
S1 N1 C1 C12 1.3(3) . . . . ?
S1 N1 C1 C2 -114.8(2) . . . . ?
S1 N1 C1 C21 121.1(2) . . . . ?
C3 O4 C2 O3 2.2(5) . . . . ?
C3 O4 C2 C1 -175.5(3) . . . . ?
N1 C1 C2 O3 11.8(4) . . . . ?
C12 C1 C2 O3 -102.5(3) . . . . ?
C21 C1 C2 O3 135.8(3) . . . . ?
N1 C1 C2 O4 -170.5(2) . . . . ?
C12 C1 C2 O4 75.2(3) . . . . ?
C21 C1 C2 O4 -46.5(3) . . . . ?
O2 S1 C11 C12 -116.1(2) . . . . ?
O1 S1 C11 C12 112.3(2) . . . . ?
N1 S1 C11 C12 -1.1(2) . . . . ?
O2 S1 C11 C16 70.0(3) . . . . ?
O1 S1 C11 C16 -61.6(3) . . . . ?
N1 S1 C11 C16 -175.0(3) . . . . ?
C16 C11 C12 C13 0.0(5) . . . . ?
S1 C11 C12 C13 -174.3(2) . . . . ?
C16 C11 C12 C1 176.4(3) . . . . ?
S1 C11 C12 C1 2.1(3) . . . . ?
N1 C1 C12 C11 -2.2(3) . . . . ?
C2 C1 C12 C11 114.3(3) . . . . ?
C21 C1 C12 C11 -123.0(3) . . . . ?
N1 C1 C12 C13 174.0(3) . . . . ?
C2 C1 C12 C13 -69.5(4) . . . . ?
C21 C1 C12 C13 53.2(4) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C1 C12 C13 C14 -175.0(3) . . . . ?
C27 O5 C14 C13 2.0(6) . . . . ?
C27 O5 C14 C15 -179.1(4) . . . . ?
C12 C13 C14 O5 177.5(3) . . . . ?
C12 C13 C14 C15 -1.4(5) . . . . ?
O5 C14 C15 C16 -178.0(3) . . . . ?
C13 C14 C15 C16 0.9(5) . . . . ?
C14 C15 C16 C11 0.0(5) . . . . ?
C12 C11 C16 C15 -0.4(5) . . . . ?
S1 C11 C16 C15 172.9(2) . . . . ?
N1 C1 C21 C22 63.4(3) . . . . ?
C12 C1 C21 C22 -179.6(2) . . . . ?
C2 C1 C21 C22 -59.0(3) . . . . ?
N1 C1 C21 C26 -59.7(3) . . . . ?
C12 C1 C21 C26 57.3(3) . . . . ?
C2 C1 C21 C26 178.0(2) . . . . ?
O6 N2 C22 C23 -2.1(4) . . . . ?
O6 N2 C22 C21 -177.4(2) . . . . ?
C1 C21 C22 N2 -8.0(4) . . . . ?
C26 C21 C22 N2 117.5(3) . . . . ?
C1 C21 C22 C23 176.1(3) . . . . ?
C26 C21 C22 C23 -58.3(3) . . . . ?
N2 C22 C23 C24 -118.5(3) . . . . ?
C21 C22 C23 C24 57.0(3) . . . . ?
C22 C23 C24 C25 -52.8(4) . . . . ?
C23 C24 C25 C26 54.2(4) . . . . ?
C24 C25 C26 C21 -56.8(4) . . . . ?
C22 C21 C26 C25 56.5(3) . . . . ?
C1 C21 C26 C25 -176.5(2) . . . . ?

_refine_diff_density_max         0.360
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.066



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, PE'
####################################################################### 
# 
# 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_lgl016
_database_code_depnum_ccdc_archive 'CCDC 2097127'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2021-07-17 deposited with the CCDC.	2022-03-21 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         '8(C20 H27 N O6 S), H2 O'
_chemical_formula_sum            'C160 H218 N8 O49 S8'
_chemical_formula_weight         3293.89

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   13.5261(7)
_cell_length_b                   12.6740(6)
_cell_length_c                   25.4683(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.780(2)
_cell_angle_gamma                90
_cell_volume                     4302.6(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9703
_cell_measurement_theta_min      3.48
_cell_measurement_theta_max      68.43

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             1754
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.198
_exptl_absorpt_coefficient_mu    1.640
_shelx_estimated_absorpt_T_min   0.618
_shelx_estimated_absorpt_T_max   0.737
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6234
_exptl_absorpt_correction_T_max  0.8308
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44560
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.315
_diffrn_reflns_theta_max         68.518
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             15375
_reflns_number_gt                14653
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.893
_reflns_Friedel_fraction_max     0.961
_reflns_Friedel_fraction_full    0.968

_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0301P)²+0.4610P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 6536 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.013(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         15375
_refine_ls_number_parameters     1060
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0710
_refine_ls_wR_factor_gt          0.0692
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_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
S1A S 0.34779(5) 0.60268(6) 0.48972(2) 0.03728(16) Uani 1 1 d . . . . .
O1A O 0.42914(17) 0.5386(3) 0.51598(9) 0.0690(9) Uani 1 1 d . . . . .
O2A O 0.3768(2) 0.6989(2) 0.46662(10) 0.0627(7) Uani 1 1 d . . . . .
O3A O 0.01467(16) 0.66117(16) 0.60321(7) 0.0370(4) Uani 1 1 d . . . . .
O4A O 0.05871(18) 0.37784(16) 0.46836(8) 0.0432(5) Uani 1 1 d . . . . .
O5A O 0.2253(2) 0.34670(15) 0.48155(9) 0.0464(5) Uani 1 1 d . . . . .
O6A O 0.14934(17) 0.41362(16) 0.36313(8) 0.0401(5) Uani 1 1 d . . . . .
N1A N 0.27120(16) 0.53575(19) 0.44557(8) 0.0289(4) Uani 1 1 d D . . . .
H1NA H 0.298(3) 0.481(3) 0.4313(17) 0.068(13) Uiso 1 1 d D . . . .
C1A C 0.0231(3) 0.7131(3) 0.65356(13) 0.0526(9) Uani 1 1 d . . . . .
H1AA H -0.043054 0.716229 0.664366 0.079 Uiso 1 1 calc R U . . .
H1AB H 0.048459 0.784903 0.650566 0.079 Uiso 1 1 calc R U . . .
H1AC H 0.069512 0.673877 0.680293 0.079 Uiso 1 1 calc R U . . .
C2A C 0.0986(2) 0.65198(19) 0.58121(9) 0.0272(5) Uani 1 1 d . . . . .
C3A C 0.1919(2) 0.69150(19) 0.60404(9) 0.0292(5) Uani 1 1 d . . . . .
H3A H 0.200127 0.725549 0.637729 0.035 Uiso 1 1 calc R U . . .
C4A C 0.2724(2) 0.6812(2) 0.57767(10) 0.0306(5) Uani 1 1 d . . . . .
H4A H 0.335957 0.710289 0.592102 0.037 Uiso 1 1 calc R U . . .
C5A C 0.25835(19) 0.62735(19) 0.52964(9) 0.0256(5) Uani 1 1 d . . . . .
C6A C 0.16755(18) 0.58444(18) 0.50772(8) 0.0221(4) Uani 1 1 d . . . . .
C7A C 0.08558(19) 0.59751(19) 0.53284(9) 0.0253(5) Uani 1 1 d . . . . .
H7A H 0.021785 0.570103 0.517577 0.030 Uiso 1 1 calc R U . . .
C11A C 0.16997(19) 0.52149(19) 0.45687(9) 0.0250(5) Uani 1 1 d . . . . .
C12A C 0.1438(2) 0.4061(2) 0.46899(10) 0.0332(6) Uani 1 1 d . . . . .
C13A C 0.2043(4) 0.2373(3) 0.49337(18) 0.0750(14) Uani 1 1 d . . . . .
H13A H 0.267564 0.199035 0.503594 0.112 Uiso 1 1 calc R U . . .
H13B H 0.165080 0.204306 0.461722 0.112 Uiso 1 1 calc R U . . .
H13C H 0.165991 0.234980 0.522756 0.112 Uiso 1 1 calc R U . . .
C21A C 0.09118(19) 0.55949(18) 0.40946(9) 0.0237(5) Uani 1 1 d . . . . .
H21A H 0.023718 0.549515 0.419817 0.028 Uiso 1 1 calc R U . . .
C22A C 0.0944(2) 0.4898(2) 0.36092(9) 0.0293(5) Uani 1 1 d . . . . .
C23A C 0.0256(2) 0.5229(2) 0.31129(10) 0.0355(6) Uani 1 1 d . . . . .
H23A H -0.044832 0.509555 0.315412 0.043 Uiso 1 1 calc R U . . .
H23B H 0.039883 0.480499 0.280805 0.043 Uiso 1 1 calc R U . . .
C24A C 0.0392(2) 0.6401(2) 0.30004(10) 0.0361(6) Uani 1 1 d . . . . .
H24A H 0.107787 0.652125 0.292608 0.043 Uiso 1 1 calc R U . . .
H24B H -0.009055 0.661098 0.268036 0.043 Uiso 1 1 calc R U . . .
C25A C 0.0225(2) 0.7080(2) 0.34723(10) 0.0297(5) Uani 1 1 d . . . . .
H25A H -0.044640 0.688153 0.355605 0.036 Uiso 1 1 calc R U . . .
C26A C 0.1003(2) 0.67704(19) 0.39582(9) 0.0259(5) Uani 1 1 d . . . . .
H26A H 0.090276 0.720554 0.426773 0.031 Uiso 1 1 calc R U . . .
H26B H 0.168518 0.691269 0.388357 0.031 Uiso 1 1 calc R U . . .
C27A C 0.0188(2) 0.8285(2) 0.33536(11) 0.0377(6) Uani 1 1 d . . . . .
C28A C -0.0660(3) 0.8512(3) 0.28882(15) 0.0644(11) Uani 1 1 d . . . . .
H28A H -0.074261 0.927653 0.284228 0.097 Uiso 1 1 calc R U . . .
H28B H -0.128630 0.820360 0.296288 0.097 Uiso 1 1 calc R U . . .
H28C H -0.049563 0.820150 0.256136 0.097 Uiso 1 1 calc R U . . .
C29A C 0.1171(3) 0.8698(3) 0.32212(17) 0.0603(9) Uani 1 1 d . . . . .
H29A H 0.112695 0.946444 0.317144 0.090 Uiso 1 1 calc R U . . .
H29B H 0.130307 0.836456 0.289279 0.090 Uiso 1 1 calc R U . . .
H29C H 0.171858 0.853183 0.351390 0.090 Uiso 1 1 calc R U . . .
C30A C -0.0049(3) 0.8880(3) 0.38417(14) 0.0550(9) Uani 1 1 d . . . . .
H30A H -0.019096 0.962076 0.374812 0.082 Uiso 1 1 calc R U . . .
H30B H 0.052842 0.883757 0.413111 0.082 Uiso 1 1 calc R U . . .
H30C H -0.063568 0.856076 0.395783 0.082 Uiso 1 1 calc R U . . .
S1B S 0.70638(4) 0.45521(5) 0.31530(2) 0.02482(12) Uani 1 1 d . . . . .
O1B O 0.73280(17) 0.35552(16) 0.29502(7) 0.0380(5) Uani 1 1 d . . . . .
O2B O 0.74795(15) 0.54484(17) 0.29210(7) 0.0351(4) Uani 1 1 d . . . . .
O3B O 0.74792(14) 0.46469(18) 0.54717(6) 0.0366(4) Uani 1 1 d . . . . .
O4B O 0.42242(15) 0.41786(15) 0.40693(8) 0.0354(4) Uani 1 1 d . . . . .
O5B O 0.47468(17) 0.31583(16) 0.34577(8) 0.0403(5) Uani 1 1 d . . . . .
O6B O 0.37290(17) 0.52668(18) 0.29861(9) 0.0483(5) Uani 1 1 d . . . . .
N1B N 0.58668(16) 0.4653(2) 0.31263(8) 0.0307(5) Uani 1 1 d D . . . .
H1NB H 0.545(3) 0.476(3) 0.2825(12) 0.058(11) Uiso 1 1 d D . . . .
C1B C 0.6592(2) 0.4736(3) 0.57038(10) 0.0460(8) Uani 1 1 d . . . . .
H1BA H 0.677315 0.472374 0.609303 0.069 Uiso 1 1 calc R U . . .
H1BB H 0.614232 0.414418 0.558595 0.069 Uiso 1 1 calc R U . . .
H1BC H 0.625128 0.540163 0.559160 0.069 Uiso 1 1 calc R U . . .
C2B C 0.73606(19) 0.4638(2) 0.49310(9) 0.0259(5) Uani 1 1 d . . . . .
C3B C 0.82399(18) 0.4479(2) 0.47245(9) 0.0263(5) Uani 1 1 d . . . . .
H3B H 0.885756 0.438425 0.496021 0.032 Uiso 1 1 calc R U . . .
C4B C 0.82222(19) 0.44577(19) 0.41807(9) 0.0256(5) Uani 1 1 d . . . . .
H4B H 0.881887 0.435072 0.403767 0.031 Uiso 1 1 calc R U . . .
C5B C 0.73033(18) 0.45981(19) 0.38498(8) 0.0224(4) Uani 1 1 d . . . . .
C6B C 0.64312(18) 0.47508(18) 0.40509(9) 0.0217(4) Uani 1 1 d . . . . .
C7B C 0.64407(19) 0.47756(18) 0.45977(9) 0.0240(5) Uani 1 1 d . . . . .
H7B H 0.584182 0.488265 0.473871 0.029 Uiso 1 1 calc R U . . .
C11B C 0.55035(18) 0.48649(19) 0.36218(9) 0.0231(5) Uani 1 1 d . . . . .
C12B C 0.47387(19) 0.4040(2) 0.37348(9) 0.0260(5) Uani 1 1 d . . . . .
C13B C 0.4014(4) 0.2386(3) 0.35629(18) 0.0638(11) Uani 1 1 d . . . . .
H13D H 0.400088 0.179541 0.331351 0.096 Uiso 1 1 calc R U . . .
H13E H 0.334915 0.271506 0.351747 0.096 Uiso 1 1 calc R U . . .
H13F H 0.419639 0.212582 0.392892 0.096 Uiso 1 1 calc R U . . .
C21B C 0.50411(18) 0.5980(2) 0.36356(9) 0.0250(5) Uani 1 1 d . . . . .
H21B H 0.489395 0.610364 0.400234 0.030 Uiso 1 1 calc R U . . .
C22B C 0.4057(2) 0.6029(2) 0.32476(11) 0.0320(5) Uani 1 1 d . . . . .
C23B C 0.3558(2) 0.7088(2) 0.32100(14) 0.0424(7) Uani 1 1 d . . . . .
H23C H 0.334614 0.726126 0.355348 0.051 Uiso 1 1 calc R U . . .
H23D H 0.295195 0.707245 0.293049 0.051 Uiso 1 1 calc R U . . .
C24B C 0.4290(2) 0.7939(2) 0.30737(13) 0.0400(6) Uani 1 1 d . . . . .
H24C H 0.445239 0.779685 0.271568 0.048 Uiso 1 1 calc R U . . .
H24D H 0.396305 0.863952 0.306393 0.048 Uiso 1 1 calc R U . . .
C25B C 0.5262(2) 0.7959(2) 0.34832(10) 0.0300(5) Uani 1 1 d . . . . .
H25B H 0.507228 0.810149 0.383920 0.036 Uiso 1 1 calc R U . . .
C26B C 0.5748(2) 0.6859(2) 0.35104(11) 0.0302(5) Uani 1 1 d . . . . .
H26C H 0.635644 0.686281 0.378848 0.036 Uiso 1 1 calc R U . . .
H26D H 0.596060 0.670503 0.316505 0.036 Uiso 1 1 calc R U . . .
C27B C 0.5996(2) 0.8848(2) 0.33763(11) 0.0371(6) Uani 1 1 d . . . . .
C28B C 0.5488(3) 0.9928(3) 0.33989(16) 0.0550(9) Uani 1 1 d . . . . .
H28D H 0.594943 1.048641 0.332903 0.083 Uiso 1 1 calc R U . . .
H28E H 0.531121 1.003106 0.375304 0.083 Uiso 1 1 calc R U . . .
H28F H 0.487822 0.995532 0.312911 0.083 Uiso 1 1 calc R U . . .
C29B C 0.6923(3) 0.8846(3) 0.38171(14) 0.0487(8) Uani 1 1 d . . . . .
H29D H 0.732540 0.947769 0.378435 0.073 Uiso 1 1 calc R U . . .
H29E H 0.732574 0.821500 0.378256 0.073 Uiso 1 1 calc R U . . .
H29F H 0.670905 0.884361 0.416602 0.073 Uiso 1 1 calc R U . . .
C30B C 0.6329(3) 0.8729(3) 0.28367(14) 0.0600(10) Uani 1 1 d . . . . .
H30D H 0.680005 0.929566 0.279053 0.090 Uiso 1 1 calc R U . . .
H30E H 0.574273 0.877035 0.255276 0.090 Uiso 1 1 calc R U . . .
H30F H 0.665973 0.804448 0.281993 0.090 Uiso 1 1 calc R U . . .
S1C S 0.86057(4) 0.53851(5) 0.16225(2) 0.02428(12) Uani 1 1 d . . . . .
O1C O 0.90760(16) 0.63639(16) 0.18096(7) 0.0388(5) Uani 1 1 d . . . . .
O2C O 0.91738(15) 0.44551(17) 0.18004(7) 0.0384(4) Uani 1 1 d . . . . .
O3C O 0.70012(14) 0.53292(17) -0.06534(6) 0.0323(4) Uani 1 1 d . . . . .
O4C O 0.50659(13) 0.58127(14) 0.09078(7) 0.0285(4) Uani 1 1 d . . . . .
O5C O 0.60953(15) 0.68457(14) 0.14648(8) 0.0326(4) Uani 1 1 d . . . . .
O6C O 0.54537(14) 0.47632(14) 0.20077(6) 0.0299(4) Uani 1 1 d . . . . .
N1C N 0.74646(15) 0.53368(18) 0.17332(7) 0.0261(4) Uani 1 1 d D . . . .
H1NC H 0.733(2) 0.543(3) 0.2055(10) 0.031(7) Uiso 1 1 d D . . . .
C1C C 0.5940(2) 0.5271(2) -0.08246(9) 0.0339(6) Uani 1 1 d . . . . .
H1CA H 0.578920 0.529172 -0.121465 0.051 Uiso 1 1 calc R U . . .
H1CB H 0.561764 0.587127 -0.067913 0.051 Uiso 1 1 calc R U . . .
H1CC H 0.568601 0.461158 -0.069731 0.051 Uiso 1 1 calc R U . . .
C2C C 0.73454(18) 0.5334(2) -0.01211(9) 0.0238(4) Uani 1 1 d . . . . .
C3C C 0.83814(19) 0.5501(2) 0.00215(9) 0.0285(5) Uani 1 1 d . . . . .
H3C H 0.877713 0.559736 -0.024928 0.034 Uiso 1 1 calc R U . . .
C4C C 0.88331(19) 0.5525(2) 0.05483(9) 0.0273(5) Uani 1 1 d . . . . .
H4C H 0.953394 0.564209 0.064657 0.033 Uiso 1 1 calc R U . . .
C5C C 0.82263(17) 0.53729(19) 0.09316(8) 0.0216(4) Uani 1 1 d . . . . .
C6C C 0.72086(17) 0.52157(16) 0.07968(8) 0.0185(4) Uani 1 1 d . . . . .
C7C C 0.67416(17) 0.51909(17) 0.02657(8) 0.0205(4) Uani 1 1 d . . . . .
H7C H 0.603928 0.508047 0.017068 0.025 Uiso 1 1 calc R U . . .
C11C C 0.66803(18) 0.51196(17) 0.12806(8) 0.0204(4) Uani 1 1 d . . . . .
C12C C 0.58505(18) 0.59537(19) 0.12063(8) 0.0219(4) Uani 1 1 d . . . . .
C13C C 0.5307(3) 0.7635(2) 0.13798(15) 0.0482(8) Uani 1 1 d . . . . .
H13G H 0.552085 0.825982 0.159590 0.072 Uiso 1 1 calc R U . . .
H13H H 0.469619 0.734526 0.148376 0.072 Uiso 1 1 calc R U . . .
H13I H 0.516989 0.783183 0.100233 0.072 Uiso 1 1 calc R U . . .
C21C C 0.62028(18) 0.40176(18) 0.13095(9) 0.0213(4) Uani 1 1 d . . . . .
H21C H 0.577086 0.386949 0.095808 0.026 Uiso 1 1 calc R U . . .
C22C C 0.55444(18) 0.3996(2) 0.17356(9) 0.0245(5) Uani 1 1 d . . . . .
C23C C 0.5059(2) 0.2950(2) 0.18058(12) 0.0359(6) Uani 1 1 d . . . . .
H23E H 0.456950 0.277968 0.148163 0.043 Uiso 1 1 calc R U . . .
H23F H 0.469238 0.298846 0.211039 0.043 Uiso 1 1 calc R U . . .
C24C C 0.5862(2) 0.2080(2) 0.19073(11) 0.0331(6) Uani 1 1 d . . . . .
H24E H 0.629613 0.220789 0.225535 0.040 Uiso 1 1 calc R U . . .
H24F H 0.552889 0.138896 0.192615 0.040 Uiso 1 1 calc R U . . .
C25C C 0.6514(2) 0.20391(19) 0.14707(9) 0.0265(5) Uani 1 1 d . . . . .
H25C H 0.605907 0.189563 0.112588 0.032 Uiso 1 1 calc R U . . .
C26C C 0.6987(2) 0.31311(19) 0.14245(10) 0.0262(5) Uani 1 1 d . . . . .
H26E H 0.739160 0.311276 0.113493 0.031 Uiso 1 1 calc R U . . .
H26F H 0.744608 0.329101 0.176102 0.031 Uiso 1 1 calc R U . . .
C27C C 0.7315(2) 0.1144(2) 0.15552(11) 0.0334(6) Uani 1 1 d . . . . .
C28C C 0.6787(3) 0.0070(2) 0.15445(13) 0.0445(7) Uani 1 1 d . . . . .
H28G H 0.728968 -0.049398 0.158691 0.067 Uiso 1 1 calc R U . . .
H28H H 0.633466 -0.001574 0.120349 0.067 Uiso 1 1 calc R U . . .
H28I H 0.640026 0.003571 0.183631 0.067 Uiso 1 1 calc R U . . .
C29C C 0.8033(3) 0.1256(3) 0.20857(15) 0.0544(9) Uani 1 1 d . . . . .
H29G H 0.852480 0.068205 0.212229 0.082 Uiso 1 1 calc R U . . .
H29H H 0.765111 0.122370 0.237976 0.082 Uiso 1 1 calc R U . . .
H29I H 0.838164 0.193538 0.209464 0.082 Uiso 1 1 calc R U . . .
C30C C 0.7913(3) 0.1144(3) 0.10980(15) 0.0489(8) Uani 1 1 d . . . . .
H30G H 0.837025 0.053894 0.113520 0.073 Uiso 1 1 calc R U . . .
H30H H 0.830118 0.179878 0.110729 0.073 Uiso 1 1 calc R U . . .
H30I H 0.745096 0.109551 0.075793 0.073 Uiso 1 1 calc R U . . .
S1D S 0.36544(5) 0.37738(5) 0.01662(2) 0.03062(13) Uani 1 1 d . . . . .
O1D O 0.4008(2) 0.27847(19) 0.04048(10) 0.0560(6) Uani 1 1 d . . . . .
O2D O 0.43205(16) 0.4295(2) -0.01316(9) 0.0532(6) Uani 1 1 d . . . . .
O3D O -0.05331(15) 0.37161(17) -0.08496(7) 0.0374(4) Uani 1 1 d . . . . .
O4D O 0.12140(17) 0.63675(15) 0.04274(8) 0.0414(5) Uani 1 1 d . . . . .
O5D O 0.28070(18) 0.64915(15) 0.02819(8) 0.0403(5) Uani 1 1 d . . . . .
O6D O 0.27610(17) 0.59896(16) 0.14486(8) 0.0416(5) Uani 1 1 d . . . . .
N1D N 0.33192(16) 0.45571(18) 0.06184(8) 0.0276(4) Uani 1 1 d D . . . .
H1ND H 0.371(3) 0.512(2) 0.0698(15) 0.049(10) Uiso 1 1 d D . . . .
C1D C -0.0896(3) 0.3158(3) -0.13308(12) 0.0469(8) Uani 1 1 d . . . . .
H1DA H -0.162604 0.323442 -0.141886 0.070 Uiso 1 1 calc R U . . .
H1DB H -0.072355 0.240894 -0.128284 0.070 Uiso 1 1 calc R U . . .
H1DC H -0.058627 0.344709 -0.162085 0.070 Uiso 1 1 calc R U . . .
C2D C 0.04603(19) 0.36572(19) -0.06519(9) 0.0261(5) Uani 1 1 d . . . . .
C3D C 0.1152(2) 0.3117(2) -0.08987(10) 0.0293(5) Uani 1 1 d . . . . .
H3D H 0.093709 0.276064 -0.122620 0.035 Uiso 1 1 calc R U . . .
C4D C 0.2155(2) 0.3101(2) -0.06656(10) 0.0292(5) Uani 1 1 d . . . . .
H4D H 0.263133 0.272229 -0.082636 0.035 Uiso 1 1 calc R U . . .
C5D C 0.24526(19) 0.36480(18) -0.01940(9) 0.0242(5) Uani 1 1 d . . . . .
C6D C 0.17694(19) 0.42040(18) 0.00467(9) 0.0236(5) Uani 1 1 d . . . . .
C7D C 0.0766(2) 0.4200(2) -0.01739(10) 0.0271(5) Uani 1 1 d . . . . .
H7D H 0.029004 0.455967 -0.000431 0.033 Uiso 1 1 calc R U . . .
C11D C 0.22503(19) 0.48127(19) 0.05416(9) 0.0259(5) Uani 1 1 d . . . . .
C12D C 0.2029(2) 0.5989(2) 0.04185(10) 0.0312(6) Uani 1 1 d . . . . .
C13D C 0.2660(4) 0.7612(2) 0.01814(15) 0.0577(10) Uani 1 1 d . . . . .
H13J H 0.325040 0.790488 0.005780 0.086 Uiso 1 1 calc R U . . .
H13K H 0.256449 0.796735 0.051070 0.086 Uiso 1 1 calc R U . . .
H13L H 0.206574 0.771924 -0.009238 0.086 Uiso 1 1 calc R U . . .
C21D C 0.18038(19) 0.4523(2) 0.10419(9) 0.0254(5) Uani 1 1 d . . . . .
H21D H 0.106271 0.463778 0.095292 0.030 Uiso 1 1 calc R U . . .
C22D C 0.2203(2) 0.5259(2) 0.15023(10) 0.0292(5) Uani 1 1 d . . . . .
C23D C 0.1846(2) 0.5011(2) 0.20162(10) 0.0333(6) Uani 1 1 d . . . . .
H23G H 0.112086 0.516816 0.197917 0.040 Uiso 1 1 calc R U . . .
H23H H 0.220715 0.546089 0.230442 0.040 Uiso 1 1 calc R U . . .
C24D C 0.2031(2) 0.3847(2) 0.21625(10) 0.0348(6) Uani 1 1 d . . . . .
H24G H 0.276189 0.370764 0.223194 0.042 Uiso 1 1 calc R U . . .
H24H H 0.176505 0.369068 0.249308 0.042 Uiso 1 1 calc R U . . .
C25D C 0.1527(2) 0.3121(2) 0.17159(10) 0.0295(5) Uani 1 1 d . . . . .
H25D H 0.080079 0.331931 0.163880 0.035 Uiso 1 1 calc R U . . .
C26D C 0.1971(2) 0.3366(2) 0.12095(9) 0.0275(5) Uani 1 1 d . . . . .
H26G H 0.269890 0.321274 0.127749 0.033 Uiso 1 1 calc R U . . .
H26H H 0.165191 0.290344 0.091559 0.033 Uiso 1 1 calc R U . . .
C27D C 0.1577(2) 0.1929(2) 0.18639(11) 0.0378(6) Uani 1 1 d . . . . .
C28D C 0.1109(3) 0.1767(3) 0.23684(14) 0.0556(9) Uani 1 1 d . . . . .
H28J H 0.104155 0.101028 0.243280 0.083 Uiso 1 1 calc R U . . .
H28K H 0.044507 0.209947 0.231902 0.083 Uiso 1 1 calc R U . . .
H28L H 0.154104 0.208845 0.267439 0.083 Uiso 1 1 calc R U . . .
C29D C 0.2649(3) 0.1504(3) 0.19695(16) 0.0568(9) Uani 1 1 d . . . . .
H29J H 0.264005 0.075974 0.207367 0.085 Uiso 1 1 calc R U . . .
H29K H 0.304880 0.190977 0.225734 0.085 Uiso 1 1 calc R U . . .
H29L H 0.294456 0.156808 0.164548 0.085 Uiso 1 1 calc R U . . .
C30D C 0.0958(3) 0.1297(3) 0.14157(14) 0.0583(10) Uani 1 1 d . . . . .
H30J H 0.090548 0.056379 0.153055 0.087 Uiso 1 1 calc R U . . .
H30K H 0.128401 0.131588 0.110047 0.087 Uiso 1 1 calc R U . . .
H30L H 0.028472 0.160359 0.132782 0.087 Uiso 1 1 calc R U . . .
O1S O 0.4221(5) 0.2547(7) 0.5042(4) 0.093(2) Uani 0.5 1 d D . P . .
H1OA H 0.485(4) 0.235(12) 0.515(6) 0.140 Uiso 0.5 1 d D U P . .
H1OB H 0.407(12) 0.299(10) 0.477(4) 0.140 Uiso 0.5 1 d D U P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1A O1A 1.438(3) . ?
S1A O2A 1.438(3) . ?
S1A N1A 1.631(2) . ?
S1A C5A 1.736(2) . ?
O3A C2A 1.354(3) . ?
O3A C1A 1.429(4) . ?
O4A C12A 1.203(4) . ?
O5A C12A 1.328(4) . ?
O5A C13A 1.457(4) . ?
O6A C22A 1.214(3) . ?
N1A C11A 1.458(3) . ?
N1A H1NA 0.89(3) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A C3A 1.389(4) . ?
C2A C7A 1.397(3) . ?
C3A C4A 1.380(4) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.385(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.372(4) . ?
C6A C7A 1.381(3) . ?
C6A C11A 1.526(3) . ?
C7A H7A 0.9500 . ?
C11A C21A 1.546(3) . ?
C11A C12A 1.548(4) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C21A C22A 1.525(3) . ?
C21A C26A 1.539(3) . ?
C21A H21A 1.0000 . ?
C22A C23A 1.497(4) . ?
C23A C24A 1.530(4) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.526(4) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C26A 1.533(3) . ?
C25A C27A 1.556(4) . ?
C25A H25A 1.0000 . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C29A 1.520(5) . ?
C27A C28A 1.531(4) . ?
C27A C30A 1.534(4) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
S1B O1B 1.4330(19) . ?
S1B O2B 1.438(2) . ?
S1B N1B 1.614(2) . ?
S1B C5B 1.750(2) . ?
O3B C2B 1.359(3) . ?
O3B C1B 1.430(3) . ?
O4B C12B 1.201(3) . ?
O5B C12B 1.323(3) . ?
O5B C13B 1.450(4) . ?
O6B C22B 1.214(4) . ?
N1B C11B 1.455(3) . ?
N1B H1NB 0.88(2) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C2B C7B 1.393(3) . ?
C2B C3B 1.394(3) . ?
C3B C4B 1.381(3) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.390(3) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.377(3) . ?
C6B C7B 1.391(3) . ?
C6B C11B 1.525(3) . ?
C7B H7B 0.9500 . ?
C11B C12B 1.532(3) . ?
C11B C21B 1.548(3) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C21B C22B 1.519(3) . ?
C21B C26B 1.537(3) . ?
C21B H21B 1.0000 . ?
C22B C23B 1.498(4) . ?
C23B C24B 1.544(4) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.533(4) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.537(4) . ?
C25B C27B 1.556(4) . ?
C25B H25B 1.0000 . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C30B 1.525(4) . ?
C27B C29B 1.534(4) . ?
C27B C28B 1.538(4) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
S1C O2C 1.438(2) . ?
S1C O1C 1.438(2) . ?
S1C N1C 1.617(2) . ?
S1C C5C 1.747(2) . ?
O3C C2C 1.357(3) . ?
O3C C1C 1.429(3) . ?
O4C C12C 1.209(3) . ?
O5C C12C 1.322(3) . ?
O5C C13C 1.452(4) . ?
O6C C22C 1.212(3) . ?
N1C C11C 1.454(3) . ?
N1C H1NC 0.88(2) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C2C C7C 1.394(3) . ?
C2C C3C 1.402(4) . ?
C3C C4C 1.377(3) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.391(3) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.375(3) . ?
C6C C7C 1.393(3) . ?
C6C C11C 1.530(3) . ?
C7C H7C 0.9500 . ?
C11C C12C 1.530(3) . ?
C11C C21C 1.546(3) . ?
C13C H13G 0.9800 . ?
C13C H13H 0.9800 . ?
C13C H13I 0.9800 . ?
C21C C22C 1.516(3) . ?
C21C C26C 1.539(3) . ?
C21C H21C 1.0000 . ?
C22C C23C 1.504(4) . ?
C23C C24C 1.539(4) . ?
C23C H23E 0.9900 . ?
C23C H23F 0.9900 . ?
C24C C25C 1.533(4) . ?
C24C H24E 0.9900 . ?
C24C H24F 0.9900 . ?
C25C C26C 1.538(3) . ?
C25C C27C 1.558(4) . ?
C25C H25C 1.0000 . ?
C26C H26E 0.9900 . ?
C26C H26F 0.9900 . ?
C27C C30C 1.526(4) . ?
C27C C29C 1.531(4) . ?
C27C C28C 1.534(4) . ?
C28C H28G 0.9800 . ?
C28C H28H 0.9800 . ?
C28C H28I 0.9800 . ?
C29C H29G 0.9800 . ?
C29C H29H 0.9800 . ?
C29C H29I 0.9800 . ?
C30C H30G 0.9800 . ?
C30C H30H 0.9800 . ?
C30C H30I 0.9800 . ?
S1D O2D 1.434(2) . ?
S1D O1D 1.439(2) . ?
S1D N1D 1.642(2) . ?
S1D C5D 1.733(3) . ?
O3D C2D 1.355(3) . ?
O3D C1D 1.428(4) . ?
O4D C12D 1.205(4) . ?
O5D C12D 1.326(4) . ?
O5D C13D 1.450(4) . ?
O6D C22D 1.217(3) . ?
N1D C11D 1.462(3) . ?
N1D H1ND 0.89(2) . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C2D C3D 1.393(4) . ?
C2D C7D 1.398(3) . ?
C3D C4D 1.386(4) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.386(4) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.385(3) . ?
C6D C7D 1.378(4) . ?
C6D C11D 1.526(3) . ?
C7D H7D 0.9500 . ?
C11D C12D 1.543(3) . ?
C11D C21D 1.544(3) . ?
C13D H13J 0.9800 . ?
C13D H13K 0.9800 . ?
C13D H13L 0.9800 . ?
C21D C22D 1.524(3) . ?
C21D C26D 1.534(4) . ?
C21D H21D 1.0000 . ?
C22D C23D 1.503(4) . ?
C23D C24D 1.532(4) . ?
C23D H23G 0.9900 . ?
C23D H23H 0.9900 . ?
C24D C25D 1.531(4) . ?
C24D H24G 0.9900 . ?
C24D H24H 0.9900 . ?
C25D C26D 1.544(3) . ?
C25D C27D 1.555(4) . ?
C25D H25D 1.0000 . ?
C26D H26G 0.9900 . ?
C26D H26H 0.9900 . ?
C27D C30D 1.524(5) . ?
C27D C29D 1.527(5) . ?
C27D C28D 1.540(4) . ?
C28D H28J 0.9800 . ?
C28D H28K 0.9800 . ?
C28D H28L 0.9800 . ?
C29D H29J 0.9800 . ?
C29D H29K 0.9800 . ?
C29D H29L 0.9800 . ?
C30D H30J 0.9800 . ?
C30D H30K 0.9800 . ?
C30D H30L 0.9800 . ?
O1S H1OA 0.89(3) . ?
O1S H1OB 0.89(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
O1A S1A O2A 115.4(2) . . ?
O1A S1A N1A 111.92(16) . . ?
O2A S1A N1A 110.16(14) . . ?
O1A S1A C5A 112.57(13) . . ?
O2A S1A C5A 110.66(15) . . ?
N1A S1A C5A 94.20(11) . . ?
C2A O3A C1A 117.8(3) . . ?
C12A O5A C13A 113.9(3) . . ?
C11A N1A S1A 115.86(15) . . ?
C11A N1A H1NA 117(3) . . ?
S1A N1A H1NA 115(3) . . ?
O3A C1A H1AA 109.5 . . ?
O3A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
O3A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
O3A C2A C3A 124.2(2) . . ?
O3A C2A C7A 114.7(2) . . ?
C3A C2A C7A 121.1(2) . . ?
C4A C3A C2A 119.9(2) . . ?
C4A C3A H3A 120.1 . . ?
C2A C3A H3A 120.1 . . ?
C3A C4A C5A 118.4(3) . . ?
C3A C4A H4A 120.8 . . ?
C5A C4A H4A 120.8 . . ?
C6A C5A C4A 122.2(2) . . ?
C6A C5A S1A 110.80(17) . . ?
C4A C5A S1A 127.0(2) . . ?
C5A C6A C7A 119.8(2) . . ?
C5A C6A C11A 113.9(2) . . ?
C7A C6A C11A 126.2(2) . . ?
C6A C7A C2A 118.5(2) . . ?
C6A C7A H7A 120.8 . . ?
C2A C7A H7A 120.8 . . ?
N1A C11A C6A 105.0(2) . . ?
N1A C11A C21A 110.69(18) . . ?
C6A C11A C21A 112.88(19) . . ?
N1A C11A C12A 114.2(2) . . ?
C6A C11A C12A 106.63(18) . . ?
C21A C11A C12A 107.4(2) . . ?
O4A C12A O5A 126.0(3) . . ?
O4A C12A C11A 121.9(3) . . ?
O5A C12A C11A 112.0(3) . . ?
O5A C13A H13A 109.5 . . ?
O5A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
O5A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C22A C21A C26A 111.28(19) . . ?
C22A C21A C11A 110.0(2) . . ?
C26A C21A C11A 114.0(2) . . ?
C22A C21A H21A 107.1 . . ?
C26A C21A H21A 107.1 . . ?
C11A C21A H21A 107.1 . . ?
O6A C22A C23A 123.3(2) . . ?
O6A C22A C21A 121.6(2) . . ?
C23A C22A C21A 115.0(2) . . ?
C22A C23A C24A 110.7(2) . . ?
C22A C23A H23A 109.5 . . ?
C24A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
C24A C23A H23B 109.5 . . ?
H23A C23A H23B 108.1 . . ?
C25A C24A C23A 111.2(2) . . ?
C25A C24A H24A 109.4 . . ?
C23A C24A H24A 109.4 . . ?
C25A C24A H24B 109.4 . . ?
C23A C24A H24B 109.4 . . ?
H24A C24A H24B 108.0 . . ?
C24A C25A C26A 108.6(2) . . ?
C24A C25A C27A 113.9(2) . . ?
C26A C25A C27A 113.8(2) . . ?
C24A C25A H25A 106.7 . . ?
C26A C25A H25A 106.7 . . ?
C27A C25A H25A 106.7 . . ?
C25A C26A C21A 111.1(2) . . ?
C25A C26A H26A 109.4 . . ?
C21A C26A H26A 109.4 . . ?
C25A C26A H26B 109.4 . . ?
C21A C26A H26B 109.4 . . ?
H26A C26A H26B 108.0 . . ?
C29A C27A C28A 109.4(3) . . ?
C29A C27A C30A 108.8(3) . . ?
C28A C27A C30A 107.6(3) . . ?
C29A C27A C25A 112.4(3) . . ?
C28A C27A C25A 109.3(3) . . ?
C30A C27A C25A 109.2(2) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
O1B S1B O2B 114.19(12) . . ?
O1B S1B N1B 111.35(13) . . ?
O2B S1B N1B 112.32(12) . . ?
O1B S1B C5B 112.34(11) . . ?
O2B S1B C5B 111.86(11) . . ?
N1B S1B C5B 92.96(11) . . ?
C2B O3B C1B 117.2(2) . . ?
C12B O5B C13B 113.8(2) . . ?
C11B N1B S1B 117.53(16) . . ?
C11B N1B H1NB 118(3) . . ?
S1B N1B H1NB 123(3) . . ?
O3B C1B H1BA 109.5 . . ?
O3B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
O3B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
O3B C2B C7B 123.8(2) . . ?
O3B C2B C3B 115.0(2) . . ?
C7B C2B C3B 121.3(2) . . ?
C4B C3B C2B 120.7(2) . . ?
C4B C3B H3B 119.7 . . ?
C2B C3B H3B 119.7 . . ?
C3B C4B C5B 117.8(2) . . ?
C3B C4B H4B 121.1 . . ?
C5B C4B H4B 121.1 . . ?
C6B C5B C4B 121.8(2) . . ?
C6B C5B S1B 111.05(17) . . ?
C4B C5B S1B 127.11(18) . . ?
C5B C6B C7B 120.9(2) . . ?
C5B C6B C11B 113.53(19) . . ?
C7B C6B C11B 125.6(2) . . ?
C6B C7B C2B 117.6(2) . . ?
C6B C7B H7B 121.2 . . ?
C2B C7B H7B 121.2 . . ?
N1B C11B C6B 104.25(19) . . ?
N1B C11B C12B 112.0(2) . . ?
C6B C11B C12B 107.48(19) . . ?
N1B C11B C21B 112.7(2) . . ?
C6B C11B C21B 110.90(19) . . ?
C12B C11B C21B 109.29(19) . . ?
O4B C12B O5B 124.1(2) . . ?
O4B C12B C11B 121.6(2) . . ?
O5B C12B C11B 114.1(2) . . ?
O5B C13B H13D 109.5 . . ?
O5B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
O5B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C22B C21B C26B 110.1(2) . . ?
C22B C21B C11B 109.6(2) . . ?
C26B C21B C11B 112.90(19) . . ?
C22B C21B H21B 108.0 . . ?
C26B C21B H21B 108.0 . . ?
C11B C21B H21B 108.0 . . ?
O6B C22B C23B 124.0(2) . . ?
O6B C22B C21B 121.5(2) . . ?
C23B C22B C21B 114.5(2) . . ?
C22B C23B C24B 109.9(2) . . ?
C22B C23B H23C 109.7 . . ?
C24B C23B H23C 109.7 . . ?
C22B C23B H23D 109.7 . . ?
C24B C23B H23D 109.7 . . ?
H23C C23B H23D 108.2 . . ?
C25B C24B C23B 111.5(2) . . ?
C25B C24B H24C 109.3 . . ?
C23B C24B H24C 109.3 . . ?
C25B C24B H24D 109.3 . . ?
C23B C24B H24D 109.3 . . ?
H24C C24B H24D 108.0 . . ?
C24B C25B C26B 109.1(2) . . ?
C24B C25B C27B 113.0(2) . . ?
C26B C25B C27B 112.5(2) . . ?
C24B C25B H25B 107.3 . . ?
C26B C25B H25B 107.3 . . ?
C27B C25B H25B 107.3 . . ?
C25B C26B C21B 113.0(2) . . ?
C25B C26B H26C 109.0 . . ?
C21B C26B H26C 109.0 . . ?
C25B C26B H26D 109.0 . . ?
C21B C26B H26D 109.0 . . ?
H26C C26B H26D 107.8 . . ?
C30B C27B C29B 109.2(3) . . ?
C30B C27B C28B 108.9(3) . . ?
C29B C27B C28B 106.8(3) . . ?
C30B C27B C25B 112.4(3) . . ?
C29B C27B C25B 109.7(2) . . ?
C28B C27B C25B 109.6(3) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
O2C S1C O1C 114.84(12) . . ?
O2C S1C N1C 112.90(12) . . ?
O1C S1C N1C 110.89(13) . . ?
O2C S1C C5C 111.10(12) . . ?
O1C S1C C5C 112.27(11) . . ?
N1C S1C C5C 92.84(10) . . ?
C2C O3C C1C 117.48(18) . . ?
C12C O5C C13C 113.5(2) . . ?
C11C N1C S1C 117.29(15) . . ?
C11C N1C H1NC 121(2) . . ?
S1C N1C H1NC 121(2) . . ?
O3C C1C H1CA 109.5 . . ?
O3C C1C H1CB 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
O3C C1C H1CC 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
O3C C2C C7C 124.2(2) . . ?
O3C C2C C3C 114.7(2) . . ?
C7C C2C C3C 121.1(2) . . ?
C4C C3C C2C 120.9(2) . . ?
C4C C3C H3C 119.5 . . ?
C2C C3C H3C 119.5 . . ?
C3C C4C C5C 117.6(2) . . ?
C3C C4C H4C 121.2 . . ?
C5C C4C H4C 121.2 . . ?
C6C C5C C4C 122.0(2) . . ?
C6C C5C S1C 111.27(16) . . ?
C4C C5C S1C 126.72(19) . . ?
C5C C6C C7C 121.0(2) . . ?
C5C C6C C11C 113.27(19) . . ?
C7C C6C C11C 125.7(2) . . ?
C6C C7C C2C 117.4(2) . . ?
C6C C7C H7C 121.3 . . ?
C2C C7C H7C 121.3 . . ?
N1C C11C C12C 112.85(19) . . ?
N1C C11C C6C 104.21(18) . . ?
C12C C11C C6C 106.17(17) . . ?
N1C C11C C21C 112.81(18) . . ?
C12C C11C C21C 109.05(19) . . ?
C6C C11C C21C 111.49(18) . . ?
O4C C12C O5C 123.9(2) . . ?
O4C C12C C11C 121.5(2) . . ?
O5C C12C C11C 114.4(2) . . ?
O5C C13C H13G 109.5 . . ?
O5C C13C H13H 109.5 . . ?
H13G C13C H13H 109.5 . . ?
O5C C13C H13I 109.5 . . ?
H13G C13C H13I 109.5 . . ?
H13H C13C H13I 109.5 . . ?
C22C C21C C26C 108.70(18) . . ?
C22C C21C C11C 110.57(19) . . ?
C26C C21C C11C 112.86(19) . . ?
C22C C21C H21C 108.2 . . ?
C26C C21C H21C 108.2 . . ?
C11C C21C H21C 108.2 . . ?
O6C C22C C23C 123.4(2) . . ?
O6C C22C C21C 121.6(2) . . ?
C23C C22C C21C 115.0(2) . . ?
C22C C23C C24C 109.9(2) . . ?
C22C C23C H23E 109.7 . . ?
C24C C23C H23E 109.7 . . ?
C22C C23C H23F 109.7 . . ?
C24C C23C H23F 109.7 . . ?
H23E C23C H23F 108.2 . . ?
C25C C24C C23C 112.3(2) . . ?
C25C C24C H24E 109.1 . . ?
C23C C24C H24E 109.1 . . ?
C25C C24C H24F 109.1 . . ?
C23C C24C H24F 109.1 . . ?
H24E C24C H24F 107.9 . . ?
C24C C25C C26C 108.9(2) . . ?
C24C C25C C27C 113.4(2) . . ?
C26C C25C C27C 112.2(2) . . ?
C24C C25C H25C 107.4 . . ?
C26C C25C H25C 107.4 . . ?
C27C C25C H25C 107.4 . . ?
C25C C26C C21C 112.9(2) . . ?
C25C C26C H26E 109.0 . . ?
C21C C26C H26E 109.0 . . ?
C25C C26C H26F 109.0 . . ?
C21C C26C H26F 109.0 . . ?
H26E C26C H26F 107.8 . . ?
C30C C27C C29C 109.5(3) . . ?
C30C C27C C28C 107.0(2) . . ?
C29C C27C C28C 108.8(2) . . ?
C30C C27C C25C 109.9(2) . . ?
C29C C27C C25C 112.1(2) . . ?
C28C C27C C25C 109.4(2) . . ?
C27C C28C H28G 109.5 . . ?
C27C C28C H28H 109.5 . . ?
H28G C28C H28H 109.5 . . ?
C27C C28C H28I 109.5 . . ?
H28G C28C H28I 109.5 . . ?
H28H C28C H28I 109.5 . . ?
C27C C29C H29G 109.5 . . ?
C27C C29C H29H 109.5 . . ?
H29G C29C H29H 109.5 . . ?
C27C C29C H29I 109.5 . . ?
H29G C29C H29I 109.5 . . ?
H29H C29C H29I 109.5 . . ?
C27C C30C H30G 109.5 . . ?
C27C C30C H30H 109.5 . . ?
H30G C30C H30H 109.5 . . ?
C27C C30C H30I 109.5 . . ?
H30G C30C H30I 109.5 . . ?
H30H C30C H30I 109.5 . . ?
O2D S1D O1D 115.55(17) . . ?
O2D S1D N1D 111.44(13) . . ?
O1D S1D N1D 110.01(13) . . ?
O2D S1D C5D 112.32(13) . . ?
O1D S1D C5D 110.97(14) . . ?
N1D S1D C5D 94.64(11) . . ?
C2D O3D C1D 117.8(2) . . ?
C12D O5D C13D 115.1(3) . . ?
C11D N1D S1D 115.14(16) . . ?
C11D N1D H1ND 113(3) . . ?
S1D N1D H1ND 115(2) . . ?
O3D C1D H1DA 109.5 . . ?
O3D C1D H1DB 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
O3D C1D H1DC 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
O3D C2D C3D 124.0(2) . . ?
O3D C2D C7D 115.1(2) . . ?
C3D C2D C7D 120.9(2) . . ?
C4D C3D C2D 119.9(2) . . ?
C4D C3D H3D 120.1 . . ?
C2D C3D H3D 120.1 . . ?
C5D C4D C3D 118.9(2) . . ?
C5D C4D H4D 120.6 . . ?
C3D C4D H4D 120.6 . . ?
C6D C5D C4D 121.4(2) . . ?
C6D C5D S1D 110.82(18) . . ?
C4D C5D S1D 127.8(2) . . ?
C7D C6D C5D 120.2(2) . . ?
C7D C6D C11D 126.2(2) . . ?
C5D C6D C11D 113.6(2) . . ?
C6D C7D C2D 118.8(2) . . ?
C6D C7D H7D 120.6 . . ?
C2D C7D H7D 120.6 . . ?
N1D C11D C6D 105.77(19) . . ?
N1D C11D C12D 113.3(2) . . ?
C6D C11D C12D 106.26(19) . . ?
N1D C11D C21D 110.7(2) . . ?
C6D C11D C21D 112.9(2) . . ?
C12D C11D C21D 107.9(2) . . ?
O4D C12D O5D 125.7(3) . . ?
O4D C12D C11D 121.8(3) . . ?
O5D C12D C11D 112.4(2) . . ?
O5D C13D H13J 109.5 . . ?
O5D C13D H13K 109.5 . . ?
H13J C13D H13K 109.5 . . ?
O5D C13D H13L 109.5 . . ?
H13J C13D H13L 109.5 . . ?
H13K C13D H13L 109.5 . . ?
C22D C21D C26D 110.80(19) . . ?
C22D C21D C11D 110.6(2) . . ?
C26D C21D C11D 113.40(19) . . ?
C22D C21D H21D 107.2 . . ?
C26D C21D H21D 107.2 . . ?
C11D C21D H21D 107.2 . . ?
O6D C22D C23D 123.6(2) . . ?
O6D C22D C21D 121.7(2) . . ?
C23D C22D C21D 114.7(2) . . ?
C22D C23D C24D 110.5(2) . . ?
C22D C23D H23G 109.6 . . ?
C24D C23D H23G 109.6 . . ?
C22D C23D H23H 109.6 . . ?
C24D C23D H23H 109.6 . . ?
H23G C23D H23H 108.1 . . ?
C25D C24D C23D 111.4(2) . . ?
C25D C24D H24G 109.4 . . ?
C23D C24D H24G 109.4 . . ?
C25D C24D H24H 109.4 . . ?
C23D C24D H24H 109.4 . . ?
H24G C24D H24H 108.0 . . ?
C24D C25D C26D 108.2(2) . . ?
C24D C25D C27D 114.1(2) . . ?
C26D C25D C27D 113.0(2) . . ?
C24D C25D H25D 107.1 . . ?
C26D C25D H25D 107.1 . . ?
C27D C25D H25D 107.1 . . ?
C21D C26D C25D 111.4(2) . . ?
C21D C26D H26G 109.3 . . ?
C25D C26D H26G 109.3 . . ?
C21D C26D H26H 109.3 . . ?
C25D C26D H26H 109.3 . . ?
H26G C26D H26H 108.0 . . ?
C30D C27D C29D 109.3(3) . . ?
C30D C27D C28D 107.6(3) . . ?
C29D C27D C28D 108.6(3) . . ?
C30D C27D C25D 109.5(3) . . ?
C29D C27D C25D 112.8(3) . . ?
C28D C27D C25D 108.9(2) . . ?
C27D C28D H28J 109.5 . . ?
C27D C28D H28K 109.5 . . ?
H28J C28D H28K 109.5 . . ?
C27D C28D H28L 109.5 . . ?
H28J C28D H28L 109.5 . . ?
H28K C28D H28L 109.5 . . ?
C27D C29D H29J 109.5 . . ?
C27D C29D H29K 109.5 . . ?
H29J C29D H29K 109.5 . . ?
C27D C29D H29L 109.5 . . ?
H29J C29D H29L 109.5 . . ?
H29K C29D H29L 109.5 . . ?
C27D C30D H30J 109.5 . . ?
C27D C30D H30K 109.5 . . ?
H30J C30D H30K 109.5 . . ?
C27D C30D H30L 109.5 . . ?
H30J C30D H30L 109.5 . . ?
H30K C30D H30L 109.5 . . ?
H1OA O1S H1OB 120(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
O1A S1A N1A C11A 114.5(2) . . . . ?
O2A S1A N1A C11A -115.7(2) . . . . ?
C5A S1A N1A C11A -1.9(2) . . . . ?
C1A O3A C2A C3A -1.2(4) . . . . ?
C1A O3A C2A C7A 178.1(2) . . . . ?
O3A C2A C3A C4A -177.9(2) . . . . ?
C7A C2A C3A C4A 2.9(4) . . . . ?
C2A C3A C4A C5A -2.5(4) . . . . ?
C3A C4A C5A C6A 0.0(4) . . . . ?
C3A C4A C5A S1A -179.12(19) . . . . ?
O1A S1A C5A C6A -116.9(2) . . . . ?
O2A S1A C5A C6A 112.3(2) . . . . ?
N1A S1A C5A C6A -1.06(19) . . . . ?
O1A S1A C5A C4A 62.3(3) . . . . ?
O2A S1A C5A C4A -68.4(3) . . . . ?
N1A S1A C5A C4A 178.2(2) . . . . ?
C4A C5A C6A C7A 2.3(4) . . . . ?
S1A C5A C6A C7A -178.48(18) . . . . ?
C4A C5A C6A C11A -175.7(2) . . . . ?
S1A C5A C6A C11A 3.6(3) . . . . ?
C5A C6A C7A C2A -1.9(3) . . . . ?
C11A C6A C7A C2A 175.7(2) . . . . ?
O3A C2A C7A C6A -179.9(2) . . . . ?
C3A C2A C7A C6A -0.6(4) . . . . ?
S1A N1A C11A C6A 3.9(2) . . . . ?
S1A N1A C11A C21A 126.04(18) . . . . ?
S1A N1A C11A C12A -112.5(2) . . . . ?
C5A C6A C11A N1A -4.7(3) . . . . ?
C7A C6A C11A N1A 177.5(2) . . . . ?
C5A C6A C11A C21A -125.4(2) . . . . ?
C7A C6A C11A C21A 56.9(3) . . . . ?
C5A C6A C11A C12A 116.9(2) . . . . ?
C7A C6A C11A C12A -60.9(3) . . . . ?
C13A O5A C12A O4A 2.3(4) . . . . ?
C13A O5A C12A C11A 179.9(3) . . . . ?
N1A C11A C12A O4A -164.6(2) . . . . ?
C6A C11A C12A O4A 79.9(3) . . . . ?
C21A C11A C12A O4A -41.4(3) . . . . ?
N1A C11A C12A O5A 17.7(3) . . . . ?
C6A C11A C12A O5A -97.8(2) . . . . ?
C21A C11A C12A O5A 140.9(2) . . . . ?
N1A C11A C21A C22A 65.4(3) . . . . ?
C6A C11A C21A C22A -177.2(2) . . . . ?
C12A C11A C21A C22A -60.0(2) . . . . ?
N1A C11A C21A C26A -60.4(3) . . . . ?
C6A C11A C21A C26A 57.0(3) . . . . ?
C12A C11A C21A C26A 174.2(2) . . . . ?
C26A C21A C22A O6A 130.8(3) . . . . ?
C11A C21A C22A O6A 3.4(3) . . . . ?
C26A C21A C22A C23A -49.1(3) . . . . ?
C11A C21A C22A C23A -176.4(2) . . . . ?
O6A C22A C23A C24A -129.3(3) . . . . ?
C21A C22A C23A C24A 50.6(3) . . . . ?
C22A C23A C24A C25A -56.5(3) . . . . ?
C23A C24A C25A C26A 61.1(3) . . . . ?
C23A C24A C25A C27A -171.0(2) . . . . ?
C24A C25A C26A C21A -59.1(3) . . . . ?
C27A C25A C26A C21A 173.0(2) . . . . ?
C22A C21A C26A C25A 52.7(3) . . . . ?
C11A C21A C26A C25A 177.8(2) . . . . ?
C24A C25A C27A C29A -62.8(3) . . . . ?
C26A C25A C27A C29A 62.4(3) . . . . ?
C24A C25A C27A C28A 58.9(4) . . . . ?
C26A C25A C27A C28A -175.9(3) . . . . ?
C24A C25A C27A C30A 176.4(3) . . . . ?
C26A C25A C27A C30A -58.4(3) . . . . ?
O1B S1B N1B C11B 122.9(2) . . . . ?
O2B S1B N1B C11B -107.6(2) . . . . ?
C5B S1B N1B C11B 7.5(2) . . . . ?
C1B O3B C2B C7B 4.2(4) . . . . ?
C1B O3B C2B C3B -175.9(3) . . . . ?
O3B C2B C3B C4B -179.7(2) . . . . ?
C7B C2B C3B C4B 0.2(4) . . . . ?
C2B C3B C4B C5B -0.1(4) . . . . ?
C3B C4B C5B C6B -0.2(4) . . . . ?
C3B C4B C5B S1B -177.1(2) . . . . ?
O1B S1B C5B C6B -117.84(19) . . . . ?
O2B S1B C5B C6B 112.21(19) . . . . ?
N1B S1B C5B C6B -3.3(2) . . . . ?
O1B S1B C5B C4B 59.4(3) . . . . ?
O2B S1B C5B C4B -70.6(3) . . . . ?
N1B S1B C5B C4B 173.9(2) . . . . ?
C4B C5B C6B C7B 0.3(4) . . . . ?
S1B C5B C6B C7B 177.73(18) . . . . ?
C4B C5B C6B C11B -178.8(2) . . . . ?
S1B C5B C6B C11B -1.4(3) . . . . ?
C5B C6B C7B C2B -0.2(3) . . . . ?
C11B C6B C7B C2B 178.8(2) . . . . ?
O3B C2B C7B C6B 179.8(2) . . . . ?
C3B C2B C7B C6B -0.1(4) . . . . ?
S1B N1B C11B C6B -8.9(3) . . . . ?
S1B N1B C11B C12B -124.8(2) . . . . ?
S1B N1B C11B C21B 111.4(2) . . . . ?
C5B C6B C11B N1B 6.0(3) . . . . ?
C7B C6B C11B N1B -173.1(2) . . . . ?
C5B C6B C11B C12B 125.1(2) . . . . ?
C7B C6B C11B C12B -54.0(3) . . . . ?
C5B C6B C11B C21B -115.5(2) . . . . ?
C7B C6B C11B C21B 65.4(3) . . . . ?
C13B O5B C12B O4B 4.6(4) . . . . ?
C13B O5B C12B C11B -179.4(3) . . . . ?
N1B C11B C12B O4B -166.5(2) . . . . ?
C6B C11B C12B O4B 79.6(3) . . . . ?
C21B C11B C12B O4B -40.8(3) . . . . ?
N1B C11B C12B O5B 17.4(3) . . . . ?
C6B C11B C12B O5B -96.5(2) . . . . ?
C21B C11B C12B O5B 143.0(2) . . . . ?
N1B C11B C21B C22B 69.9(2) . . . . ?
C6B C11B C21B C22B -173.62(19) . . . . ?
C12B C11B C21B C22B -55.3(2) . . . . ?
N1B C11B C21B C26B -53.2(3) . . . . ?
C6B C11B C21B C26B 63.3(3) . . . . ?
C12B C11B C21B C26B -178.40(19) . . . . ?
C26B C21B C22B O6B 125.6(3) . . . . ?
C11B C21B C22B O6B 0.8(3) . . . . ?
C26B C21B C22B C23B -52.9(3) . . . . ?
C11B C21B C22B C23B -177.7(2) . . . . ?
O6B C22B C23B C24B -123.5(3) . . . . ?
C21B C22B C23B C24B 54.9(3) . . . . ?
C22B C23B C24B C25B -56.8(3) . . . . ?
C23B C24B C25B C26B 57.1(3) . . . . ?
C23B C24B C25B C27B -176.9(2) . . . . ?
C24B C25B C26B C21B -55.7(3) . . . . ?
C27B C25B C26B C21B 178.0(2) . . . . ?
C22B C21B C26B C25B 52.9(3) . . . . ?
C11B C21B C26B C25B 175.7(2) . . . . ?
C24B C25B C27B C30B -60.9(4) . . . . ?
C26B C25B C27B C30B 63.2(3) . . . . ?
C24B C25B C27B C29B 177.3(3) . . . . ?
C26B C25B C27B C29B -58.5(3) . . . . ?
C24B C25B C27B C28B 60.3(3) . . . . ?
C26B C25B C27B C28B -175.5(3) . . . . ?
O2C S1C N1C C11C -103.8(2) . . . . ?
O1C S1C N1C C11C 125.71(18) . . . . ?
C5C S1C N1C C11C 10.6(2) . . . . ?
C1C O3C C2C C7C 6.1(4) . . . . ?
C1C O3C C2C C3C -173.8(2) . . . . ?
O3C C2C C3C C4C 180.0(2) . . . . ?
C7C C2C C3C C4C 0.1(4) . . . . ?
C2C C3C C4C C5C 0.4(4) . . . . ?
C3C C4C C5C C6C -0.8(4) . . . . ?
C3C C4C C5C S1C -179.1(2) . . . . ?
O2C S1C C5C C6C 109.35(19) . . . . ?
O1C S1C C5C C6C -120.51(19) . . . . ?
N1C S1C C5C C6C -6.55(19) . . . . ?
O2C S1C C5C C4C -72.3(3) . . . . ?
O1C S1C C5C C4C 57.9(3) . . . . ?
N1C S1C C5C C4C 171.8(2) . . . . ?
C4C C5C C6C C7C 0.7(4) . . . . ?
S1C C5C C6C C7C 179.20(17) . . . . ?
C4C C5C C6C C11C -177.2(2) . . . . ?
S1C C5C C6C C11C 1.3(2) . . . . ?
C5C C6C C7C C2C -0.2(3) . . . . ?
C11C C6C C7C C2C 177.4(2) . . . . ?
O3C C2C C7C C6C 179.9(2) . . . . ?
C3C C2C C7C C6C -0.2(3) . . . . ?
S1C N1C C11C C12C -125.57(18) . . . . ?
S1C N1C C11C C6C -10.8(2) . . . . ?
S1C N1C C11C C21C 110.3(2) . . . . ?
C5C C6C C11C N1C 5.4(3) . . . . ?
C7C C6C C11C N1C -172.4(2) . . . . ?
C5C C6C C11C C12C 124.7(2) . . . . ?
C7C C6C C11C C12C -53.0(3) . . . . ?
C5C C6C C11C C21C -116.6(2) . . . . ?
C7C C6C C11C C21C 65.6(3) . . . . ?
C13C O5C C12C O4C 3.1(3) . . . . ?
C13C O5C C12C C11C 178.7(2) . . . . ?
N1C C11C C12C O4C -167.7(2) . . . . ?
C6C C11C C12C O4C 78.7(3) . . . . ?
C21C C11C C12C O4C -41.5(3) . . . . ?
N1C C11C C12C O5C 16.6(3) . . . . ?
C6C C11C C12C O5C -97.0(2) . . . . ?
C21C C11C C12C O5C 142.78(19) . . . . ?
N1C C11C C21C C22C 72.3(2) . . . . ?
C12C C11C C21C C22C -53.9(2) . . . . ?
C6C C11C C21C C22C -170.81(19) . . . . ?
N1C C11C C21C C26C -49.7(2) . . . . ?
C12C C11C C21C C26C -175.89(18) . . . . ?
C6C C11C C21C C26C 67.2(2) . . . . ?
C26C C21C C22C O6C 123.2(2) . . . . ?
C11C C21C C22C O6C -1.2(3) . . . . ?
C26C C21C C22C C23C -54.3(3) . . . . ?
C11C C21C C22C C23C -178.7(2) . . . . ?
O6C C22C C23C C24C -123.0(3) . . . . ?
C21C C22C C23C C24C 54.5(3) . . . . ?
C22C C23C C24C C25C -54.7(3) . . . . ?
C23C C24C C25C C26C 56.0(3) . . . . ?
C23C C24C C25C C27C -178.3(2) . . . . ?
C24C C25C C26C C21C -56.9(3) . . . . ?
C27C C25C C26C C21C 176.78(19) . . . . ?
C22C C21C C26C C25C 55.2(3) . . . . ?
C11C C21C C26C C25C 178.20(18) . . . . ?
C24C C25C C27C C30C 178.7(2) . . . . ?
C26C C25C C27C C30C -57.4(3) . . . . ?
C24C C25C C27C C29C -59.2(3) . . . . ?
C26C C25C C27C C29C 64.6(3) . . . . ?
C24C C25C C27C C28C 61.5(3) . . . . ?
C26C C25C C27C C28C -174.6(2) . . . . ?
O2D S1D N1D C11D 115.9(2) . . . . ?
O1D S1D N1D C11D -114.6(2) . . . . ?
C5D S1D N1D C11D -0.30(19) . . . . ?
C1D O3D C2D C3D 2.3(4) . . . . ?
C1D O3D C2D C7D -178.6(2) . . . . ?
O3D C2D C3D C4D 180.0(2) . . . . ?
C7D C2D C3D C4D 1.0(4) . . . . ?
C2D C3D C4D C5D -1.4(4) . . . . ?
C3D C4D C5D C6D 0.1(4) . . . . ?
C3D C4D C5D S1D -178.52(19) . . . . ?
O2D S1D C5D C6D -116.88(19) . . . . ?
O1D S1D C5D C6D 112.1(2) . . . . ?
N1D S1D C5D C6D -1.43(19) . . . . ?
O2D S1D C5D C4D 61.9(3) . . . . ?
O1D S1D C5D C4D -69.2(3) . . . . ?
N1D S1D C5D C4D 177.3(2) . . . . ?
C4D C5D C6D C7D 1.8(4) . . . . ?
S1D C5D C6D C7D -179.42(19) . . . . ?
C4D C5D C6D C11D -176.1(2) . . . . ?
S1D C5D C6D C11D 2.7(3) . . . . ?
C5D C6D C7D C2D -2.2(4) . . . . ?
C11D C6D C7D C2D 175.4(2) . . . . ?
O3D C2D C7D C6D -178.3(2) . . . . ?
C3D C2D C7D C6D 0.8(4) . . . . ?
S1D N1D C11D C6D 1.7(2) . . . . ?
S1D N1D C11D C12D -114.25(19) . . . . ?
S1D N1D C11D C21D 124.40(18) . . . . ?
C7D C6D C11D N1D 179.5(2) . . . . ?
C5D C6D C11D N1D -2.8(3) . . . . ?
C7D C6D C11D C12D -59.9(3) . . . . ?
C5D C6D C11D C12D 117.9(2) . . . . ?
C7D C6D C11D C21D 58.2(3) . . . . ?
C5D C6D C11D C21D -124.0(2) . . . . ?
C13D O5D C12D O4D 5.5(4) . . . . ?
C13D O5D C12D C11D -177.7(2) . . . . ?
N1D C11D C12D O4D -168.1(2) . . . . ?
C6D C11D C12D O4D 76.2(3) . . . . ?
C21D C11D C12D O4D -45.2(3) . . . . ?
N1D C11D C12D O5D 15.0(3) . . . . ?
C6D C11D C12D O5D -100.7(2) . . . . ?
C21D C11D C12D O5D 137.9(2) . . . . ?
N1D C11D C21D C22D 69.6(3) . . . . ?
C6D C11D C21D C22D -172.0(2) . . . . ?
C12D C11D C21D C22D -54.9(3) . . . . ?
N1D C11D C21D C26D -55.6(3) . . . . ?
C6D C11D C21D C26D 62.8(3) . . . . ?
C12D C11D C21D C26D 179.9(2) . . . . ?
C26D C21D C22D O6D 129.7(3) . . . . ?
C11D C21D C22D O6D 3.0(3) . . . . ?
C26D C21D C22D C23D -50.8(3) . . . . ?
C11D C21D C22D C23D -177.4(2) . . . . ?
O6D C22D C23D C24D -128.7(3) . . . . ?
C21D C22D C23D C24D 51.7(3) . . . . ?
C22D C23D C24D C25D -56.6(3) . . . . ?
C23D C24D C25D C26D 60.1(3) . . . . ?
C23D C24D C25D C27D -173.2(2) . . . . ?
C22D C21D C26D C25D 54.0(3) . . . . ?
C11D C21D C26D C25D 179.1(2) . . . . ?
C24D C25D C26D C21D -58.9(3) . . . . ?
C27D C25D C26D C21D 173.8(2) . . . . ?
C24D C25D C27D C30D 173.9(3) . . . . ?
C26D C25D C27D C30D -62.0(3) . . . . ?
C24D C25D C27D C29D -64.2(3) . . . . ?
C26D C25D C27D C29D 59.9(3) . . . . ?
C24D C25D C27D C28D 56.4(3) . . . . ?
C26D C25D C27D C28D -179.4(3) . . . . ?

_refine_diff_density_max         0.176
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.037



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, PE'
