# 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_hy-cis
_database_code_depnum_ccdc_archive 'CCDC 2111895'
loop_
_audit_author_name
_audit_author_address
'Hanmin Huang'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2021-09-25 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_audit_creation_date             2021-04-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H23 N3 O7 S'
_chemical_formula_sum            'C25 H23 N3 O7 S'
_chemical_formula_weight         509.52
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         c20h20n2o2s1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.58320(10)
_cell_length_b                   15.88330(10)
_cell_length_c                   10.58560(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.4290(10)
_cell_angle_gamma                90
_cell_volume                     1234.78(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6832
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.0240
_cell_measurement_theta_min      5.1420
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.645
_exptl_absorpt_coefficient_mu    1.600
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8204
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.944
_diffrn_reflns_theta_min         4.313
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2169
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00   9.00   1.00    1.00    --  -40.80  38.00 120.00   50
  2  ω   -129.00  40.00   1.00    1.00    --  -40.80   0.00  60.00  169
  3  ω     23.00  65.00   1.00    1.00    --   40.80 -99.00  30.00   42
  4  ω     82.00 122.00   1.00    1.00    --   40.80 178.00 -60.00   40
  5  ω     44.00 113.00   1.00    2.00    --   99.68-125.00-120.00   69
  6  ω     40.00 102.00   1.00    2.00    --   99.68 -94.00  90.00   62
  7  ω    104.00 174.00   1.00    2.00    --   99.68  77.00 -60.00   70
  8  ω    103.00 160.00   1.00    2.00    --   99.68  77.00-150.00   57
  9  ω     25.00 128.00   1.00    2.00    --   99.68 -30.00 -90.00  103
 10  ω    109.00 142.00   1.00    2.00    --   99.68  77.00 -90.00   33
 11  ω     24.00 122.00   1.00    2.00    --   99.68 -77.00-120.00   98
 12  ω    109.00 156.00   1.00    2.00    --   99.68  77.00   0.00   47
 13  ω    114.00 167.00   1.00    2.00    --   99.68  77.00  60.00   53
 14  ω    121.00 158.00   1.00    2.00    --   99.68 125.00 -90.00   37
 15  ω    107.00 175.00   1.00    2.00    --   99.68  77.00-120.00   68
 16  ω     48.00  89.00   1.00    2.00    --   99.68 -94.00  30.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0042480000
_diffrn_orient_matrix_UB_12      0.0596682000
_diffrn_orient_matrix_UB_13      -0.1154354000
_diffrn_orient_matrix_UB_21      0.0399604000
_diffrn_orient_matrix_UB_22      0.0752852000
_diffrn_orient_matrix_UB_23      0.0946247000
_diffrn_orient_matrix_UB_31      0.2059041000
_diffrn_orient_matrix_UB_32      -0.0133542000
_diffrn_orient_matrix_UB_33      0.0174252000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.866
_reflns_Friedel_fraction_full    0.949
_reflns_Friedel_fraction_max     0.917
_reflns_number_gt                4373
_reflns_number_total             4459
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 
;
 Flack x determined using 1947 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.032(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.822
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4459
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      0.822
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.0976
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C25(H25), C24(H24), C7(H7), C3(H3), C11(H11), C14(H14), C6(H6),
 C5(H5), C12(H12), C18(H18), C4(H4), C13(H13)
2.d X=CH2 refined with riding coordinates:
 C19(H19A,H19B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.54360(7) 0.40174(3) 0.74729(5) 0.04460(16) Uani 1 1 d . . . . .
O2 O 0.5918(3) 0.32943(12) 0.8292(2) 0.0635(5) Uani 1 1 d . . . . .
O3 O 0.3602(2) 0.41029(14) 0.67064(19) 0.0593(5) Uani 1 1 d . . . . .
O1 O 0.4427(3) 0.71985(13) 0.6304(2) 0.0631(5) Uani 1 1 d . . . . .
N3 N 0.6051(3) 0.48605(12) 0.83161(18) 0.0441(4) Uani 1 1 d . . . . .
N2 N 0.9423(3) 0.32547(16) 0.7794(2) 0.0595(6) Uani 1 1 d . . . . .
O4 O 0.9706(4) 0.37160(19) 0.8742(2) 0.0818(7) Uani 1 1 d . . . . .
N1 N 0.9761(3) 0.4021(2) 0.3430(2) 0.0622(5) Uani 1 1 d . . . . .
C20 C 0.6782(3) 0.39987(15) 0.63088(19) 0.0407(4) Uani 1 1 d . . . . .
C23 C 0.8679(3) 0.39791(18) 0.4407(2) 0.0470(4) Uani 1 1 d . . . . .
O7 O 1.1192(4) 0.3649(2) 0.3652(3) 0.0996(10) Uani 1 1 d . . . . .
C21 C 0.8493(3) 0.36220(14) 0.6527(2) 0.0435(5) Uani 1 1 d . . . . .
C22 C 0.9453(3) 0.35964(16) 0.5578(2) 0.0472(5) Uani 1 1 d . . . . .
H22 H 1.057941 0.333090 0.572587 0.057 Uiso 1 1 calc R U . . .
C25 C 0.6028(3) 0.43436(16) 0.5082(2) 0.0469(5) Uani 1 1 d . . . . .
H25 H 0.486329 0.457269 0.490270 0.056 Uiso 1 1 calc R U . . .
O6 O 0.9154(4) 0.4437(2) 0.2455(2) 0.0937(9) Uani 1 1 d . . . . .
C2 C 0.5454(4) 0.50792(17) 1.0478(2) 0.0525(6) Uani 1 1 d . . . . .
O5 O 0.9898(6) 0.2524(2) 0.7801(3) 0.1112(12) Uani 1 1 d . . . . .
C15 C 0.7142(4) 0.66674(16) 0.5686(3) 0.0588(6) Uani 1 1 d . . . . .
C24 C 0.6982(3) 0.43505(17) 0.4132(2) 0.0501(5) Uani 1 1 d . . . . .
H24 H 0.649391 0.459936 0.332546 0.060 Uiso 1 1 calc R U . . .
C1 C 0.6826(3) 0.48140(17) 0.9744(2) 0.0503(5) Uani 1 1 d . . . . .
H1A H 0.788626 0.517669 0.998529 0.060 Uiso 1 1 calc R U . . .
H1B H 0.721618 0.424172 0.998378 0.060 Uiso 1 1 calc R U . . .
C8 C 0.5202(3) 0.56673(14) 0.7792(2) 0.0459(5) Uani 1 1 d . . . . .
H8A H 0.431269 0.582555 0.826747 0.055 Uiso 1 1 calc R U . . .
H8B H 0.455925 0.558821 0.688518 0.055 Uiso 1 1 calc R U . . .
C10 C 0.7712(3) 0.62780(15) 0.6901(3) 0.0550(6) Uani 1 1 d . . . . .
C7 C 0.5642(6) 0.5835(2) 1.1159(3) 0.0690(8) Uani 1 1 d . . . . .
H7 H 0.665749 0.617361 1.120776 0.083 Uiso 1 1 calc R U . . .
C3 C 0.3939(5) 0.4581(2) 1.0449(3) 0.0657(7) Uani 1 1 d . . . . .
H3 H 0.380259 0.407475 0.999316 0.079 Uiso 1 1 calc R U . . .
C11 C 0.9285(4) 0.5798(2) 0.7154(4) 0.0697(8) Uani 1 1 d . . . . .
H11 H 0.967625 0.552687 0.795363 0.084 Uiso 1 1 calc R U . . .
C17 C 0.5533(4) 0.72244(18) 0.7609(3) 0.0628(7) Uani 1 1 d . . . . .
H17 H 0.642540 0.767798 0.766603 0.075 Uiso 1 1 calc R U . . .
C9 C 0.6573(4) 0.63872(15) 0.7881(3) 0.0517(5) Uani 1 1 d . . . . .
H9 H 0.737871 0.640106 0.876225 0.062 Uiso 1 1 calc R U . . .
C14 C 0.8170(5) 0.6586(2) 0.4771(4) 0.0759(9) Uani 1 1 d . . . . .
H14 H 0.778820 0.685553 0.396884 0.091 Uiso 1 1 calc R U . . .
C16 C 0.5483(5) 0.7215(2) 0.5368(3) 0.0706(8) Uani 1 1 d . . . . .
H16A H 0.585982 0.779059 0.527595 0.085 Uiso 1 1 calc R U . . .
H16B H 0.471754 0.704103 0.453117 0.085 Uiso 1 1 calc R U . . .
C6 C 0.4282(7) 0.6084(3) 1.1772(4) 0.0870(11) Uani 1 1 d . . . . .
H6 H 0.437819 0.659896 1.220226 0.104 Uiso 1 1 calc R U . . .
C5 C 0.2818(7) 0.5574(3) 1.1742(4) 0.0919(12) Uani 1 1 d . . . . .
H5 H 0.194318 0.573711 1.217177 0.110 Uiso 1 1 calc R U . . .
C12 C 1.0283(4) 0.5718(2) 0.6225(6) 0.0907(13) Uani 1 1 d . . . . .
H12 H 1.133519 0.539189 0.640593 0.109 Uiso 1 1 calc R U . . .
C19 C 0.2634(7) 0.7474(2) 0.8272(5) 0.0943(13) Uani 1 1 d . . . . .
H19A H 0.195109 0.738919 0.742105 0.113 Uiso 1 1 calc R U . . .
H19B H 0.205399 0.759828 0.892670 0.113 Uiso 1 1 calc R U . . .
C18 C 0.4396(7) 0.7419(2) 0.8545(4) 0.0809(10) Uani 1 1 d . . . . .
H18 H 0.501661 0.750862 0.940993 0.097 Uiso 1 1 calc R U . . .
C4 C 0.2634(6) 0.4821(3) 1.1080(4) 0.0843(10) Uani 1 1 d . . . . .
H4 H 0.163583 0.447576 1.105875 0.101 Uiso 1 1 calc R U . . .
C13 C 0.9722(6) 0.6119(3) 0.5028(5) 0.0878(11) Uani 1 1 d . . . . .
H13 H 1.039860 0.607013 0.441039 0.105 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 1.430(2) . ?
S1 O3 1.4315(18) . ?
S1 N3 1.612(2) . ?
S1 C20 1.785(2) . ?
O1 C17 1.428(4) . ?
O1 C16 1.421(4) . ?
N3 C1 1.481(3) . ?
N3 C8 1.479(3) . ?
N2 O4 1.217(4) . ?
N2 C21 1.472(3) . ?
N2 O5 1.214(4) . ?
N1 C23 1.473(3) . ?
N1 O7 1.206(4) . ?
N1 O6 1.215(4) . ?
C20 C21 1.395(3) . ?
C20 C25 1.394(3) . ?
C23 C22 1.374(3) . ?
C23 C24 1.379(3) . ?
C21 C22 1.381(3) . ?
C22 H22 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.378(4) . ?
C2 C1 1.506(4) . ?
C2 C7 1.389(4) . ?
C2 C3 1.389(5) . ?
C15 C10 1.395(4) . ?
C15 C14 1.393(5) . ?
C15 C16 1.497(5) . ?
C24 H24 0.9300 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.532(3) . ?
C10 C11 1.384(4) . ?
C10 C9 1.516(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.405(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(6) . ?
C17 H17 0.9800 . ?
C17 C9 1.536(4) . ?
C17 C18 1.498(5) . ?
C9 H9 0.9800 . ?
C14 H14 0.9300 . ?
C14 C13 1.360(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C6 H6 0.9300 . ?
C6 C5 1.368(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.376(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(7) . ?
C19 H19A 0.9300 . ?
C19 H19B 0.9300 . ?
C19 C18 1.298(7) . ?
C18 H18 0.9300 . ?
C4 H4 0.9300 . ?
C13 H13 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O3 119.03(13) . . ?
O2 S1 N3 109.65(11) . . ?
O2 S1 C20 107.53(12) . . ?
O3 S1 N3 109.95(11) . . ?
O3 S1 C20 104.61(10) . . ?
N3 S1 C20 105.05(11) . . ?
C16 O1 C17 112.2(2) . . ?
C1 N3 S1 120.68(17) . . ?
C8 N3 S1 118.23(15) . . ?
C8 N3 C1 116.83(19) . . ?
O4 N2 C21 117.3(2) . . ?
O5 N2 O4 125.4(3) . . ?
O5 N2 C21 117.3(3) . . ?
O7 N1 C23 118.2(2) . . ?
O7 N1 O6 124.3(2) . . ?
O6 N1 C23 117.5(2) . . ?
C21 C20 S1 124.12(16) . . ?
C25 C20 S1 117.66(16) . . ?
C25 C20 C21 118.13(19) . . ?
C22 C23 N1 117.8(2) . . ?
C22 C23 C24 123.1(2) . . ?
C24 C23 N1 119.1(2) . . ?
C20 C21 N2 122.4(2) . . ?
C22 C21 N2 115.5(2) . . ?
C22 C21 C20 122.0(2) . . ?
C23 C22 C21 117.3(2) . . ?
C23 C22 H22 121.3 . . ?
C21 C22 H22 121.3 . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 121.0(2) . . ?
C24 C25 H25 119.5 . . ?
C7 C2 C1 121.0(3) . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 C7 118.8(3) . . ?
C10 C15 C16 121.0(3) . . ?
C14 C15 C10 120.1(3) . . ?
C14 C15 C16 118.8(3) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 C23 118.3(2) . . ?
C25 C24 H24 120.8 . . ?
N3 C1 C2 111.3(2) . . ?
N3 C1 H1A 109.4 . . ?
N3 C1 H1B 109.4 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N3 C8 H8A 108.9 . . ?
N3 C8 H8B 108.9 . . ?
N3 C8 C9 113.5(2) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C15 C10 C9 118.8(2) . . ?
C11 C10 C15 118.5(3) . . ?
C11 C10 C9 122.7(3) . . ?
C2 C7 H7 120.3 . . ?
C2 C7 C6 119.4(4) . . ?
C6 C7 H7 120.3 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
O1 C17 H17 108.1 . . ?
O1 C17 C9 107.8(2) . . ?
O1 C17 C18 110.5(3) . . ?
C9 C17 H17 108.1 . . ?
C18 C17 H17 108.1 . . ?
C18 C17 C9 114.1(3) . . ?
C8 C9 C17 109.0(2) . . ?
C8 C9 H9 109.1 . . ?
C10 C9 C8 111.5(2) . . ?
C10 C9 C17 108.9(2) . . ?
C10 C9 H9 109.1 . . ?
C17 C9 H9 109.1 . . ?
C15 C14 H14 119.4 . . ?
C13 C14 C15 121.2(4) . . ?
C13 C14 H14 119.4 . . ?
O1 C16 C15 114.8(2) . . ?
O1 C16 H16A 108.6 . . ?
O1 C16 H16B 108.6 . . ?
C15 C16 H16A 108.6 . . ?
C15 C16 H16B 108.6 . . ?
H16A C16 H16B 107.5 . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.5(4) . . ?
C5 C6 H6 119.8 . . ?
C6 C5 H5 119.8 . . ?
C6 C5 C4 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.8 . . ?
H19A C19 H19B 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C18 C19 H19B 120.0 . . ?
C17 C18 H18 116.7 . . ?
C19 C18 C17 126.6(4) . . ?
C19 C18 H18 116.7 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.2 . . ?
C14 C13 C12 119.2(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?

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
S1 N3 C1 C2 -103.8(2) . . . . ?
S1 N3 C8 C9 -134.22(19) . . . . ?
S1 C20 C21 N2 -4.8(3) . . . . ?
S1 C20 C21 C22 177.55(18) . . . . ?
S1 C20 C25 C24 -179.86(19) . . . . ?
O2 S1 N3 C1 -5.2(2) . . . . ?
O2 S1 N3 C8 -161.27(19) . . . . ?
O2 S1 C20 C21 -27.5(2) . . . . ?
O2 S1 C20 C25 149.0(2) . . . . ?
O3 S1 N3 C1 127.46(19) . . . . ?
O3 S1 N3 C8 -28.6(2) . . . . ?
O3 S1 C20 C21 -154.9(2) . . . . ?
O3 S1 C20 C25 21.5(2) . . . . ?
O1 C17 C9 C8 -63.1(3) . . . . ?
O1 C17 C9 C10 58.7(3) . . . . ?
O1 C17 C18 C19 6.7(5) . . . . ?
N3 S1 C20 C21 89.3(2) . . . . ?
N3 S1 C20 C25 -94.26(19) . . . . ?
N3 C8 C9 C10 72.5(3) . . . . ?
N3 C8 C9 C17 -167.2(2) . . . . ?
N2 C21 C22 C23 -176.1(2) . . . . ?
O4 N2 C21 C20 -57.6(4) . . . . ?
O4 N2 C21 C22 120.2(3) . . . . ?
N1 C23 C22 C21 174.7(2) . . . . ?
N1 C23 C24 C25 -176.7(3) . . . . ?
C20 S1 N3 C1 -120.49(19) . . . . ?
C20 S1 N3 C8 83.44(19) . . . . ?
C20 C21 C22 C23 1.7(4) . . . . ?
C20 C25 C24 C23 2.4(4) . . . . ?
O7 N1 C23 C22 7.1(4) . . . . ?
O7 N1 C23 C24 -175.5(3) . . . . ?
C21 C20 C25 C24 -3.2(4) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C25 C20 C21 N2 178.7(2) . . . . ?
C25 C20 C21 C22 1.1(3) . . . . ?
O6 N1 C23 C22 -172.3(3) . . . . ?
O6 N1 C23 C24 5.1(4) . . . . ?
C2 C7 C6 C5 2.4(6) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
O5 N2 C21 C20 124.7(3) . . . . ?
O5 N2 C21 C22 -57.5(4) . . . . ?
C15 C10 C11 C12 0.9(4) . . . . ?
C15 C10 C9 C8 93.4(3) . . . . ?
C15 C10 C9 C17 -26.9(3) . . . . ?
C15 C14 C13 C12 0.1(6) . . . . ?
C24 C23 C22 C21 -2.6(4) . . . . ?
C1 N3 C8 C9 68.8(3) . . . . ?
C1 C2 C7 C6 176.5(3) . . . . ?
C1 C2 C3 C4 -178.1(3) . . . . ?
C8 N3 C1 C2 52.6(3) . . . . ?
C10 C15 C14 C13 1.0(5) . . . . ?
C10 C15 C16 O1 -8.9(5) . . . . ?
C10 C11 C12 C13 0.2(5) . . . . ?
C7 C2 C1 N3 -109.2(3) . . . . ?
C7 C2 C3 C4 -0.2(5) . . . . ?
C7 C6 C5 C4 -1.8(7) . . . . ?
C3 C2 C1 N3 68.7(3) . . . . ?
C3 C2 C7 C6 -1.4(4) . . . . ?
C11 C10 C9 C8 -85.7(3) . . . . ?
C11 C10 C9 C17 154.0(3) . . . . ?
C11 C12 C13 C14 -0.7(6) . . . . ?
C17 O1 C16 C15 42.7(4) . . . . ?
C9 C10 C11 C12 -179.9(3) . . . . ?
C9 C17 C18 C19 -115.0(4) . . . . ?
C14 C15 C10 C11 -1.5(4) . . . . ?
C14 C15 C10 C9 179.3(2) . . . . ?
C14 C15 C16 O1 174.4(3) . . . . ?
C16 O1 C17 C9 -68.6(3) . . . . ?
C16 O1 C17 C18 166.1(3) . . . . ?
C16 C15 C10 C11 -178.2(3) . . . . ?
C16 C15 C10 C9 2.7(4) . . . . ?
C16 C15 C14 C13 177.8(3) . . . . ?
C6 C5 C4 C3 0.2(7) . . . . ?
C18 C17 C9 C8 60.0(3) . . . . ?
C18 C17 C9 C10 -178.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.305
_oxdiff_exptl_absorpt_empirical_full_min 0.772
####################################################################### 
# 
# 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_hy-x2020921
_database_code_depnum_ccdc_archive 'CCDC 2111899'
loop_
_audit_author_name
_audit_author_address
'Hanmin Huang'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2021-09-25 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_audit_creation_date             2021-05-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H22 N3 O7 S'
_chemical_formula_sum            'C25 H21 N3 O7 S'
_chemical_formula_weight         507.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2994(2)
_cell_length_b                   8.0887(3)
_cell_length_c                   21.2887(8)
_cell_angle_alpha                91.614(3)
_cell_angle_beta                 94.807(2)
_cell_angle_gamma                100.145(2)
_cell_volume                     1231.76(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4567
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.6360
_cell_measurement_theta_min      5.5650
_shelx_estimated_absorpt_T_max   0.795
_shelx_estimated_absorpt_T_min   0.690
_exptl_absorpt_coefficient_mu    1.604
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7263
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.870
_diffrn_reflns_theta_min         4.172
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3980
_reflns_number_total             4455
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4455
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0584
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0983P)²+0.5151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1764
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C10-C11
 1.5 with sigma of 0.01
3. Rigid bond restraints
 C10, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4.a Ternary CH refined with riding coordinates:
 C8(H8), C9(H9)
4.b Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b), C13(H13a,H13b)
4.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C22(H22), C21(H21), C6(H6), C4(H4), C5(H5), C1(H1), C15(H15),
 C19(H19), C3(H3), C10(H10), C17(H17), C16(H16), C18(H18)
4.d X=CH2 refined with riding coordinates:
 C11(H11a,H11b)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.64319(8) 0.49745(9) 0.78010(3) 0.0585(2) Uani 1 1 d . . . . .
O2 O 0.7280(3) 0.3820(3) 0.81707(9) 0.0782(6) Uani 1 1 d . . . . .
O3 O 0.7339(3) 0.6686(3) 0.77996(10) 0.0797(6) Uani 1 1 d . . . . .
O4 O 0.4904(3) 0.7299(2) 0.67764(11) 0.0803(6) Uani 1 1 d . . . . .
N2 N 0.6161(3) 0.6861(2) 0.65108(11) 0.0602(5) Uani 1 1 d . . . . .
N3 N 0.4303(3) 0.4886(3) 0.79621(9) 0.0548(5) Uani 1 1 d . . . . .
O5 O 0.7331(4) 0.7795(2) 0.62450(13) 0.0898(7) Uani 1 1 d . . . . .
O6 O 0.6992(4) 0.0597(3) 0.51600(11) 0.0891(7) Uani 1 1 d . . . . .
N1 N 0.6620(3) 0.2003(3) 0.51955(11) 0.0658(6) Uani 1 1 d . . . . .
C23 C 0.6470(3) 0.2719(3) 0.58247(11) 0.0484(5) Uani 1 1 d . . . . .
C25 C 0.6260(3) 0.5064(3) 0.64761(11) 0.0462(5) Uani 1 1 d . . . . .
O1 O 0.1754(4) -0.0190(3) 0.77293(15) 0.1023(9) Uani 1 1 d . . . . .
C24 C 0.6365(3) 0.4401(3) 0.58826(11) 0.0499(5) Uani 1 1 d . . . . .
H24 H 0.636557 0.506212 0.553217 0.060 Uiso 1 1 calc R U . . .
O7 O 0.6374(5) 0.2848(3) 0.47437(10) 0.1070(9) Uani 1 1 d . . . . .
C22 C 0.6471(3) 0.1716(3) 0.63346(12) 0.0542(6) Uani 1 1 d . . . . .
H22 H 0.652425 0.058093 0.628237 0.065 Uiso 1 1 calc R U . . .
C20 C 0.6289(3) 0.4114(3) 0.70100(11) 0.0475(5) Uani 1 1 d . . . . .
C21 C 0.6392(3) 0.2428(3) 0.69253(12) 0.0540(5) Uani 1 1 d . . . . .
H21 H 0.640839 0.176286 0.727445 0.065 Uiso 1 1 calc R U . . .
C12 C 0.3288(3) 0.3267(3) 0.81393(12) 0.0565(6) Uani 1 1 d . . . . .
H12A H 0.313961 0.333133 0.858742 0.068 Uiso 1 1 calc R U . . .
H12B H 0.404127 0.241478 0.806903 0.068 Uiso 1 1 calc R U . . .
C7 C 0.1366(3) 0.2711(4) 0.70741(12) 0.0596(6) Uani 1 1 d . . . . .
C8 C 0.1347(3) 0.2697(3) 0.77810(12) 0.0570(6) Uani 1 1 d . . . . .
H8 H 0.050759 0.343642 0.791305 0.068 Uiso 1 1 calc R U . . .
C14 C 0.3662(4) 0.6672(4) 0.88608(13) 0.0700(7) Uani 1 1 d . . . . .
C13 C 0.3624(4) 0.6427(3) 0.81569(12) 0.0641(6) Uani 1 1 d . . . . .
H13A H 0.235316 0.636834 0.797101 0.077 Uiso 1 1 calc R U . . .
H13B H 0.439198 0.739388 0.799367 0.077 Uiso 1 1 calc R U . . .
C6 C 0.1237(4) 0.4153(5) 0.67520(14) 0.0760(8) Uani 1 1 d . . . . .
H6 H 0.114780 0.514126 0.697183 0.091 Uiso 1 1 calc R U . . .
C2 C 0.1441(4) 0.1216(5) 0.67419(16) 0.0852(10) Uani 1 1 d . . . . .
C9 C 0.0595(5) 0.0896(4) 0.79643(18) 0.0842(9) Uani 1 1 d . . . . .
H9 H -0.067922 0.054737 0.776434 0.101 Uiso 1 1 calc R U . . .
C4 C 0.1342(5) 0.2617(11) 0.57750(19) 0.137(3) Uani 1 1 d . . . . .
H4 H 0.135325 0.257618 0.533835 0.165 Uiso 1 1 calc R U . . .
C5 C 0.1242(5) 0.4122(8) 0.60970(19) 0.1151(17) Uani 1 1 d . . . . .
H5 H 0.117971 0.509160 0.587742 0.138 Uiso 1 1 calc R U . . .
C1 C 0.1501(6) -0.0385(5) 0.7074(3) 0.1140(15) Uani 1 1 d . . . . .
H1 H 0.137945 -0.142257 0.686067 0.137 Uiso 1 1 calc R U . . .
C15 C 0.2075(7) 0.6393(6) 0.9156(2) 0.1145(15) Uani 1 1 d . . . . .
H15 H 0.093815 0.603293 0.891843 0.137 Uiso 1 1 calc R U . . .
C19 C 0.5309(6) 0.7233(7) 0.92166(19) 0.1246(17) Uani 1 1 d . . . . .
H19 H 0.641461 0.745518 0.902164 0.150 Uiso 1 1 calc R U . . .
C3 C 0.1421(5) 0.1221(9) 0.6103(2) 0.124(2) Uani 1 1 d . . . . .
H3 H 0.146436 0.022201 0.588196 0.149 Uiso 1 1 calc R U . . .
C10 C 0.0595(8) 0.0595(7) 0.8633(3) 0.1315(18) Uani 1 1 d D U . . .
H10 H 0.168446 0.028466 0.881167 0.158 Uiso 1 1 calc R U . . .
C17 C 0.3771(13) 0.7171(9) 1.0154(2) 0.158(3) Uani 1 1 d . . . . .
H17 H 0.380779 0.732649 1.058935 0.189 Uiso 1 1 calc R U . . .
C16 C 0.2104(10) 0.6633(7) 0.9808(3) 0.147(2) Uani 1 1 d . . . . .
H16 H 0.099966 0.642850 1.000391 0.177 Uiso 1 1 calc R U . . .
C18 C 0.5355(10) 0.7478(10) 0.9868(2) 0.170(3) Uani 1 1 d . . . . .
H18 H 0.648778 0.785471 1.010557 0.204 Uiso 1 1 calc R U . . .
C11 C -0.0599(15) 0.0677(12) 0.9008(4) 0.251(5) Uani 1 1 d D U . . .
H11A H -0.173214 0.097881 0.886939 0.301 Uiso 1 1 calc R U . . .
H11B H -0.036206 0.043809 0.942905 0.301 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 1.428(2) . ?
S1 O3 1.426(2) . ?
S1 N3 1.609(2) . ?
S1 C20 1.791(2) . ?
O4 N2 1.215(3) . ?
N2 O5 1.224(3) . ?
N2 C25 1.468(3) . ?
N3 C12 1.463(3) . ?
N3 C13 1.481(3) . ?
O6 N1 1.217(3) . ?
N1 C23 1.465(3) . ?
N1 O7 1.215(3) . ?
C23 C24 1.379(3) . ?
C23 C22 1.373(3) . ?
C25 C24 1.372(3) . ?
C25 C20 1.391(3) . ?
O1 C9 1.430(4) . ?
O1 C1 1.392(6) . ?
C24 H24 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.378(3) . ?
C20 C21 1.387(3) . ?
C21 H21 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C8 1.540(3) . ?
C7 C8 1.507(4) . ?
C7 C6 1.383(4) . ?
C7 C2 1.396(4) . ?
C8 H8 0.9800 . ?
C8 C9 1.537(4) . ?
C14 C13 1.503(4) . ?
C14 C15 1.351(5) . ?
C14 C19 1.364(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C6 H6 0.9300 . ?
C6 C5 1.394(5) . ?
C2 C1 1.498(6) . ?
C2 C3 1.360(6) . ?
C9 H9 0.9800 . ?
C9 C10 1.451(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(8) . ?
C4 C3 1.352(8) . ?
C5 H5 0.9300 . ?
C1 H1 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.394(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.392(6) . ?
C3 H3 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.240(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.363(9) . ?
C17 C18 1.339(9) . ?
C16 H16 0.9300 . ?
C18 H18 0.9300 . ?
C11 H11A 0.9300 . ?
C11 H11B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 N3 109.78(12) . . ?
O2 S1 C20 103.94(12) . . ?
O3 S1 O2 119.48(14) . . ?
O3 S1 N3 109.72(12) . . ?
O3 S1 C20 107.36(12) . . ?
N3 S1 C20 105.50(10) . . ?
O4 N2 O5 125.1(2) . . ?
O4 N2 C25 118.4(2) . . ?
O5 N2 C25 116.4(2) . . ?
C12 N3 S1 117.60(16) . . ?
C12 N3 C13 118.0(2) . . ?
C13 N3 S1 120.68(18) . . ?
O6 N1 C23 117.6(2) . . ?
O7 N1 O6 124.2(2) . . ?
O7 N1 C23 118.2(2) . . ?
C24 C23 N1 118.1(2) . . ?
C22 C23 N1 119.5(2) . . ?
C22 C23 C24 122.3(2) . . ?
C24 C25 N2 115.3(2) . . ?
C24 C25 C20 122.5(2) . . ?
C20 C25 N2 122.2(2) . . ?
C1 O1 C9 111.5(3) . . ?
C23 C24 H24 121.2 . . ?
C25 C24 C23 117.6(2) . . ?
C25 C24 H24 121.2 . . ?
C23 C22 H22 120.7 . . ?
C23 C22 C21 118.6(2) . . ?
C21 C22 H22 120.7 . . ?
C25 C20 S1 124.04(17) . . ?
C21 C20 S1 118.09(18) . . ?
C21 C20 C25 117.6(2) . . ?
C22 C21 C20 121.4(2) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
N3 C12 H12A 108.5 . . ?
N3 C12 H12B 108.5 . . ?
N3 C12 C8 115.0(2) . . ?
H12A C12 H12B 107.5 . . ?
C8 C12 H12A 108.5 . . ?
C8 C12 H12B 108.5 . . ?
C6 C7 C8 121.2(3) . . ?
C6 C7 C2 120.0(3) . . ?
C2 C7 C8 118.7(3) . . ?
C12 C8 H8 108.9 . . ?
C7 C8 C12 113.62(19) . . ?
C7 C8 H8 108.9 . . ?
C7 C8 C9 108.6(2) . . ?
C9 C8 C12 107.9(2) . . ?
C9 C8 H8 108.9 . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 C19 118.2(3) . . ?
C19 C14 C13 120.4(3) . . ?
N3 C13 C14 113.1(2) . . ?
N3 C13 H13A 109.0 . . ?
N3 C13 H13B 109.0 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C7 C6 H6 120.1 . . ?
C7 C6 C5 119.9(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C2 C1 121.3(3) . . ?
C3 C2 C7 118.7(4) . . ?
C3 C2 C1 119.9(4) . . ?
O1 C9 C8 108.3(3) . . ?
O1 C9 H9 108.8 . . ?
O1 C9 C10 104.8(4) . . ?
C8 C9 H9 108.8 . . ?
C10 C9 C8 117.0(3) . . ?
C10 C9 H9 108.8 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.5(4) . . ?
C6 C5 C4 119.1(5) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
O1 C1 C2 114.5(3) . . ?
O1 C1 H1 122.8 . . ?
C2 C1 H1 122.8 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.5(5) . . ?
C16 C15 H15 119.3 . . ?
C14 C19 H19 119.6 . . ?
C14 C19 C18 120.8(5) . . ?
C18 C19 H19 119.6 . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.7(5) . . ?
C4 C3 H3 118.6 . . ?
C9 C10 H10 114.3 . . ?
C11 C10 C9 131.4(7) . . ?
C11 C10 H10 114.3 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C16 120.2(5) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.1(5) . . ?
C17 C16 H16 120.4 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.1(5) . . ?
C17 C18 H18 119.9 . . ?
C10 C11 H11A 120.0 . . ?
C10 C11 H11B 120.0 . . ?
H11A C11 H11B 120.0 . . ?

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
S1 N3 C12 C8 -130.33(19) . . . . ?
S1 N3 C13 C14 -96.7(3) . . . . ?
S1 C20 C21 C22 -173.75(18) . . . . ?
O2 S1 N3 C12 -31.9(2) . . . . ?
O2 S1 N3 C13 125.8(2) . . . . ?
O2 S1 C20 C25 -153.71(19) . . . . ?
O2 S1 C20 C21 19.9(2) . . . . ?
O3 S1 N3 C12 -165.12(17) . . . . ?
O3 S1 N3 C13 -7.4(2) . . . . ?
O3 S1 C20 C25 -26.2(2) . . . . ?
O3 S1 C20 C21 147.40(19) . . . . ?
O4 N2 C25 C24 127.5(3) . . . . ?
O4 N2 C25 C20 -54.0(3) . . . . ?
N2 C25 C24 C23 179.7(2) . . . . ?
N2 C25 C20 S1 -6.1(3) . . . . ?
N2 C25 C20 C21 -179.7(2) . . . . ?
N3 S1 C20 C25 90.8(2) . . . . ?
N3 S1 C20 C21 -95.63(19) . . . . ?
N3 C12 C8 C7 52.6(3) . . . . ?
N3 C12 C8 C9 173.1(2) . . . . ?
O5 N2 C25 C24 -49.8(3) . . . . ?
O5 N2 C25 C20 128.7(3) . . . . ?
O6 N1 C23 C24 169.2(2) . . . . ?
O6 N1 C23 C22 -9.7(4) . . . . ?
N1 C23 C24 C25 -178.8(2) . . . . ?
N1 C23 C22 C21 177.9(2) . . . . ?
C23 C22 C21 C20 0.8(4) . . . . ?
C25 C20 C21 C22 0.3(3) . . . . ?
O1 C9 C10 C11 -150.0(8) . . . . ?
C24 C23 C22 C21 -1.0(4) . . . . ?
C24 C25 C20 S1 172.34(17) . . . . ?
C24 C25 C20 C21 -1.3(3) . . . . ?
O7 N1 C23 C24 -10.5(4) . . . . ?
O7 N1 C23 C22 170.6(3) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C20 S1 N3 C12 79.51(19) . . . . ?
C20 S1 N3 C13 -122.72(19) . . . . ?
C20 C25 C24 C23 1.1(3) . . . . ?
C12 N3 C13 C14 61.0(3) . . . . ?
C12 C8 C9 O1 -66.1(3) . . . . ?
C12 C8 C9 C10 52.1(4) . . . . ?
C7 C8 C9 O1 57.5(3) . . . . ?
C7 C8 C9 C10 175.6(3) . . . . ?
C7 C6 C5 C4 1.2(4) . . . . ?
C7 C2 C1 O1 -9.0(5) . . . . ?
C7 C2 C3 C4 0.4(6) . . . . ?
C8 C7 C6 C5 -179.4(2) . . . . ?
C8 C7 C2 C1 0.0(4) . . . . ?
C8 C7 C2 C3 178.7(3) . . . . ?
C8 C9 C10 C11 90.0(8) . . . . ?
C14 C15 C16 C17 0.4(9) . . . . ?
C14 C19 C18 C17 -0.4(10) . . . . ?
C13 N3 C12 C8 71.3(3) . . . . ?
C13 C14 C15 C16 -179.4(4) . . . . ?
C13 C14 C19 C18 179.4(5) . . . . ?
C6 C7 C8 C12 -86.2(3) . . . . ?
C6 C7 C8 C9 153.7(2) . . . . ?
C6 C7 C2 C1 -177.4(3) . . . . ?
C6 C7 C2 C3 1.3(4) . . . . ?
C2 C7 C8 C12 96.4(3) . . . . ?
C2 C7 C8 C9 -23.7(3) . . . . ?
C2 C7 C6 C5 -2.0(4) . . . . ?
C9 O1 C1 C2 44.5(4) . . . . ?
C5 C4 C3 C2 -1.2(6) . . . . ?
C1 O1 C9 C8 -70.3(4) . . . . ?
C1 O1 C9 C10 164.0(4) . . . . ?
C1 C2 C3 C4 179.1(4) . . . . ?
C15 C14 C13 N3 -105.8(4) . . . . ?
C15 C14 C19 C18 1.3(8) . . . . ?
C19 C14 C13 N3 76.1(4) . . . . ?
C19 C14 C15 C16 -1.3(7) . . . . ?
C3 C2 C1 O1 172.3(3) . . . . ?
C3 C4 C5 C6 0.4(6) . . . . ?
C16 C17 C18 C19 -0.6(11) . . . . ?
C18 C17 C16 C15 0.6(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hy-x20927-1
_database_code_depnum_ccdc_archive 'CCDC 2111898'
loop_
_audit_author_name
_audit_author_address
'Hanmin Huang'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2021-09-25 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_audit_creation_date             2021-05-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H24 N2 O5 S'
_chemical_formula_sum            'C25 H24 N2 O5 S'
_chemical_formula_weight         464.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.60983(19)
_cell_length_b                   31.1413(5)
_cell_length_c                   10.11618(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.5530(12)
_cell_angle_gamma                90
_cell_volume                     4600.85(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6630
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.7990
_cell_measurement_theta_min      4.1430
_shelx_estimated_absorpt_T_max   0.797
_shelx_estimated_absorpt_T_min   0.743
_exptl_absorpt_coefficient_mu    1.582
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18304
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.048
_diffrn_reflns_theta_min         4.150
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6188
_reflns_number_total             8507
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8507
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2117
_refine_ls_wR_factor_ref         0.2480
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C24-C25
 1.5 with sigma of 0.01
3. Rigid bond restraints
 C11, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4.a Ternary CH refined with riding coordinates:
 C33(H33), C41(H41), C15(H15), C23(H23)
4.b Secondary CH2 refined with riding coordinates:
 C32(H32a,H32b), C44(H44a,H44b), C14(H14a,H14b), C7(H7a,H7b), C40(H40a,H40b),
 C22(H22a,H22b)
4.c Aromatic/amide H refined with riding coordinates:
 C35(H35), C50(H50), C36(H36), C9(H9), C3(H3), C28(H28), C5(H5), C13(H13),
 C38(H38), C2(H2), C6(H6), C46(H46), C37(H37), C42(H42), C30(H30), C31(H31),
 C49(H49), C47(H47), C27(H27), C10(H10), C11(H11), C12(H12), C17(H17), C48(H48),
  C19(H19), C20(H20), C24(H24), C18(H18)
4.d X=CH2 refined with riding coordinates:
 C43(H43a,H43b), C25(H25a,H25b)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.02547(5) 0.44083(2) 0.15894(8) 0.0652(2) Uani 1 1 d . . . . .
S1 S -0.42301(5) 0.42306(3) 0.34440(8) 0.0780(3) Uani 1 1 d . . . . .
N4 N 0.00088(15) 0.41135(7) 0.2867(2) 0.0548(5) Uani 1 1 d . . . . .
O10 O -0.04410(17) 0.30173(8) 0.1066(2) 0.0777(6) Uani 1 1 d . . . . .
O4 O -0.40702(19) 0.39642(10) 0.4569(2) 0.0980(9) Uani 1 1 d . . . . .
C33 C -0.05971(19) 0.33679(8) 0.3193(3) 0.0553(6) Uani 1 1 d . . . . .
H33 H -0.030097 0.338340 0.407274 0.066 Uiso 1 1 calc R U . . .
O8 O 0.10210(16) 0.46680(8) 0.1973(3) 0.0871(7) Uani 1 1 d . . . . .
O9 O 0.0298(2) 0.41267(8) 0.0481(2) 0.0897(7) Uani 1 1 d . . . . .
C34 C -0.14928(19) 0.31292(8) 0.3300(3) 0.0543(6) Uani 1 1 d . . . . .
C35 C -0.2102(2) 0.32316(9) 0.4282(3) 0.0615(7) Uani 1 1 d . . . . .
H35 H -0.195773 0.345155 0.487342 0.074 Uiso 1 1 calc R U . . .
C29 C -0.0710(2) 0.47411(8) 0.1329(3) 0.0587(6) Uani 1 1 d . . . . .
C45 C 0.04927(18) 0.40168(8) 0.5222(3) 0.0561(6) Uani 1 1 d . . . . .
C39 C -0.1725(2) 0.28069(9) 0.2408(3) 0.0632(7) Uani 1 1 d . . . . .
C32 C -0.07830(19) 0.38279(8) 0.2694(3) 0.0562(6) Uani 1 1 d . . . . .
H32A H -0.095852 0.381682 0.176320 0.067 Uiso 1 1 calc R U . . .
H32B H -0.129360 0.394678 0.316625 0.067 Uiso 1 1 calc R U . . .
N2 N -0.44616(18) 0.39209(10) 0.2199(2) 0.0724(7) Uani 1 1 d . . . . .
C50 C 0.0012(2) 0.39162(11) 0.6334(3) 0.0690(8) Uani 1 1 d . . . . .
H50 H -0.056880 0.403028 0.645186 0.083 Uiso 1 1 calc R U . . .
C4 C -0.5242(2) 0.45293(11) 0.3718(3) 0.0675(7) Uani 1 1 d . . . . .
C41 C 0.0050(2) 0.31360(10) 0.2252(3) 0.0707(8) Uani 1 1 d . . . . .
H41 H 0.051373 0.334581 0.199967 0.085 Uiso 1 1 calc R U . . .
C36 C -0.2914(2) 0.30137(10) 0.4395(3) 0.0679(7) Uani 1 1 d . . . . .
H36 H -0.331447 0.308638 0.505782 0.081 Uiso 1 1 calc R U . . .
C9 C -0.2978(2) 0.37239(12) 0.0383(3) 0.0743(8) Uani 1 1 d . . . . .
H9 H -0.282525 0.373129 0.128155 0.089 Uiso 1 1 calc R U . . .
C44 C 0.0094(2) 0.43172(9) 0.4191(3) 0.0616(7) Uani 1 1 d . . . . .
H44A H -0.050605 0.441072 0.446085 0.074 Uiso 1 1 calc R U . . .
H44B H 0.048141 0.456912 0.413526 0.074 Uiso 1 1 calc R U . . .
C8 C -0.3815(2) 0.38810(9) -0.0051(3) 0.0621(7) Uani 1 1 d . . . . .
C3 C -0.5852(3) 0.43841(12) 0.4627(4) 0.0843(10) Uani 1 1 d . . . . .
H3 H -0.571964 0.413934 0.512326 0.101 Uiso 1 1 calc R U . . .
O5 O -0.35533(17) 0.45335(10) 0.3049(3) 0.0993(9) Uani 1 1 d . . . . .
C28 C -0.0811(2) 0.51053(9) 0.2091(3) 0.0685(8) Uani 1 1 d . . . . .
H28 H -0.033737 0.519515 0.265770 0.082 Uiso 1 1 calc R U . . .
O3 O -0.65613(17) 0.34410(12) 0.3550(2) 0.0949(9) Uani 1 1 d . . . . .
C5 C -0.5422(2) 0.48955(12) 0.2993(4) 0.0773(9) Uani 1 1 d . . . . .
H5 H -0.499941 0.499522 0.239401 0.093 Uiso 1 1 calc R U . . .
C1 C -0.6834(2) 0.49620(10) 0.4047(4) 0.0714(8) Uani 1 1 d . . . . .
C13 C -0.4038(3) 0.38552(11) -0.1382(3) 0.0780(9) Uani 1 1 d . . . . .
H13 H -0.460970 0.394672 -0.169541 0.094 Uiso 1 1 calc R U . . .
C26 C -0.2298(2) 0.51901(11) 0.1154(4) 0.0741(9) Uani 1 1 d . . . . .
C38 C -0.2548(3) 0.25860(11) 0.2547(4) 0.0773(9) Uani 1 1 d . . . . .
H38 H -0.270179 0.236533 0.196208 0.093 Uiso 1 1 calc R U . . .
O2 O -0.82300(19) 0.50498(11) 0.5022(4) 0.1119(10) Uani 1 1 d . . . . .
C16 C -0.5725(2) 0.28505(16) 0.1864(3) 0.0855(11) Uani 1 1 d . . . . .
C2 C -0.6661(3) 0.46029(12) 0.4803(4) 0.0826(10) Uani 1 1 d . . . . .
H2 H -0.707876 0.450945 0.541709 0.099 Uiso 1 1 calc R U . . .
C14 C -0.4713(2) 0.34655(12) 0.2368(3) 0.0713(8) Uani 1 1 d . . . . .
H14A H -0.475857 0.340683 0.330551 0.086 Uiso 1 1 calc R U . . .
H14B H -0.422392 0.328839 0.203640 0.086 Uiso 1 1 calc R U . . .
C6 C -0.6237(2) 0.51147(11) 0.3161(4) 0.0800(9) Uani 1 1 d . . . . .
H6 H -0.637141 0.536128 0.267461 0.096 Uiso 1 1 calc R U . . .
C46 C 0.1358(2) 0.38409(11) 0.5077(4) 0.0741(8) Uani 1 1 d . . . . .
H46 H 0.168924 0.390656 0.433059 0.089 Uiso 1 1 calc R U . . .
C21 C -0.6318(2) 0.27024(18) 0.2799(4) 0.0931(12) Uani 1 1 d . . . . .
C37 C -0.3131(2) 0.26899(11) 0.3530(4) 0.0774(9) Uani 1 1 d . . . . .
H37 H -0.367691 0.253991 0.361215 0.093 Uiso 1 1 calc R U . . .
C7 C -0.4470(2) 0.41003(13) 0.0861(3) 0.0780(9) Uani 1 1 d . . . . .
H7A H -0.431400 0.440274 0.091558 0.094 Uiso 1 1 calc R U . . .
H7B H -0.508512 0.407857 0.048290 0.094 Uiso 1 1 calc R U . . .
N1 N -0.7698(2) 0.51953(11) 0.4236(4) 0.0931(10) Uani 1 1 d . . . . .
C42 C 0.0554(3) 0.27566(11) 0.2811(4) 0.0850(10) Uani 1 1 d . . . . .
H42 H 0.085400 0.258537 0.220697 0.102 Uiso 1 1 calc R U . . .
C30 C -0.1389(3) 0.46166(11) 0.0424(3) 0.0743(8) Uani 1 1 d . . . . .
H30 H -0.130042 0.438067 -0.012084 0.089 Uiso 1 1 calc R U . . .
O1 O -0.7829(2) 0.55182(11) 0.3590(5) 0.1478(17) Uani 1 1 d . . . . .
C15 C -0.5609(2) 0.33328(15) 0.1675(3) 0.0820(11) Uani 1 1 d . . . . .
H15 H -0.556981 0.339441 0.072818 0.098 Uiso 1 1 calc R U . . .
C31 C -0.2196(3) 0.48450(13) 0.0339(4) 0.0852(10) Uani 1 1 d . . . . .
H31 H -0.266054 0.476594 -0.025886 0.102 Uiso 1 1 calc R U . . .
C49 C 0.0407(4) 0.36396(13) 0.7289(4) 0.0964(12) Uani 1 1 d . . . . .
H49 H 0.008828 0.357142 0.804445 0.116 Uiso 1 1 calc R U . . .
C40 C -0.1104(3) 0.26937(11) 0.1301(4) 0.0786(9) Uani 1 1 d . . . . .
H40A H -0.079140 0.242662 0.151335 0.094 Uiso 1 1 calc R U . . .
H40B H -0.147037 0.264831 0.049950 0.094 Uiso 1 1 calc R U . . .
C47 C 0.1730(3) 0.35729(13) 0.6015(4) 0.0935(12) Uani 1 1 d . . . . .
H47 H 0.231126 0.345898 0.590673 0.112 Uiso 1 1 calc R U . . .
N3 N -0.3194(2) 0.54160(14) 0.1149(4) 0.1016(11) Uani 1 1 d . . . . .
C27 C -0.1616(2) 0.53346(10) 0.2007(4) 0.0741(8) Uani 1 1 d . . . . .
H27 H -0.169694 0.558047 0.251220 0.089 Uiso 1 1 calc R U . . .
C10 C -0.2361(3) 0.35556(12) -0.0490(4) 0.0800(9) Uani 1 1 d . . . . .
H10 H -0.180072 0.345025 -0.017690 0.096 Uiso 1 1 calc R U . . .
O6 O -0.3292(3) 0.57145(14) 0.1895(4) 0.1312(13) Uani 1 1 d . . . . .
C11 C -0.2572(3) 0.35437(12) -0.1802(4) 0.0891(11) Uani 1 1 d . U . . .
H11 H -0.215374 0.343550 -0.239276 0.107 Uiso 1 1 calc R U . . .
C12 C -0.3406(4) 0.36922(14) -0.2253(4) 0.1034(14) Uani 1 1 d . U . . .
H12 H -0.355156 0.368371 -0.315303 0.124 Uiso 1 1 calc R U . . .
C23 C -0.6421(2) 0.35799(18) 0.2229(4) 0.0969(13) Uani 1 1 d . . . . .
H23 H -0.626687 0.388612 0.224921 0.116 Uiso 1 1 calc R U . . .
C17 C -0.5221(3) 0.2558(2) 0.1142(4) 0.1050(15) Uani 1 1 d . . . . .
H17 H -0.482007 0.265476 0.050898 0.126 Uiso 1 1 calc R U . . .
C43 C 0.0620(3) 0.26401(14) 0.4016(5) 0.0984(12) Uani 1 1 d . . . . .
H43A H 0.033357 0.279890 0.466470 0.118 Uiso 1 1 calc R U . . .
H43B H 0.095453 0.239614 0.424786 0.118 Uiso 1 1 calc R U . . .
O7 O -0.3792(3) 0.52843(14) 0.0388(5) 0.1520(17) Uani 1 1 d . . . . .
C48 C 0.1252(4) 0.34719(14) 0.7110(5) 0.1028(14) Uani 1 1 d . . . . .
H48 H 0.150645 0.328652 0.774046 0.123 Uiso 1 1 calc R U . . .
C19 C -0.5913(4) 0.1975(2) 0.2264(6) 0.1227(17) Uani 1 1 d . . . . .
H19 H -0.598294 0.168157 0.239500 0.147 Uiso 1 1 calc R U . . .
C20 C -0.6419(3) 0.2259(2) 0.2985(5) 0.1162(17) Uani 1 1 d . . . . .
H20 H -0.682825 0.215614 0.359791 0.139 Uiso 1 1 calc R U . . .
C22 C -0.6873(3) 0.3009(2) 0.3601(4) 0.1100(16) Uani 1 1 d . . . . .
H22A H -0.750499 0.299815 0.328335 0.132 Uiso 1 1 calc R U . . .
H22B H -0.685694 0.291402 0.451487 0.132 Uiso 1 1 calc R U . . .
C24 C -0.7264(3) 0.3524(3) 0.1414(5) 0.167(3) Uani 1 1 d D . . . .
H24 H -0.754297 0.326137 0.157816 0.200 Uiso 1 1 calc R U . . .
C18 C -0.5317(4) 0.2118(2) 0.1367(6) 0.1212(17) Uani 1 1 d . . . . .
H18 H -0.496977 0.192255 0.089780 0.145 Uiso 1 1 calc R U . . .
C25 C -0.7681(5) 0.3724(3) 0.0605(8) 0.208(5) Uani 1 1 d D . . . .
H25A H -0.747400 0.399306 0.035103 0.250 Uiso 1 1 calc R U . . .
H25B H -0.821612 0.361174 0.022353 0.250 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
S2 N4 1.633(2) . ?
S2 O8 1.426(3) . ?
S2 O9 1.426(3) . ?
S2 C29 1.764(3) . ?
S1 O4 1.423(3) . ?
S1 N2 1.615(3) . ?
S1 C4 1.775(3) . ?
S1 O5 1.431(3) . ?
N4 C32 1.466(3) . ?
N4 C44 1.484(4) . ?
O10 C41 1.430(4) . ?
O10 C40 1.422(4) . ?
C33 H33 0.9800 . ?
C33 C34 1.511(4) . ?
C33 C32 1.540(4) . ?
C33 C41 1.540(4) . ?
C34 C35 1.389(4) . ?
C34 C39 1.385(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.374(4) . ?
C29 C28 1.381(4) . ?
C29 C30 1.386(5) . ?
C45 C50 1.379(4) . ?
C45 C44 1.506(4) . ?
C45 C46 1.390(4) . ?
C39 C38 1.396(5) . ?
C39 C40 1.502(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
N2 C14 1.476(5) . ?
N2 C7 1.464(4) . ?
C50 H50 0.9300 . ?
C50 C49 1.407(5) . ?
C4 C3 1.375(5) . ?
C4 C5 1.377(5) . ?
C41 H41 0.9800 . ?
C41 C42 1.495(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.366(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.379(4) . ?
C9 C10 1.382(5) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C8 C13 1.378(4) . ?
C8 C7 1.510(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.379(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.377(5) . ?
O3 C23 1.424(5) . ?
O3 C22 1.423(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(5) . ?
C1 C2 1.374(5) . ?
C1 C6 1.353(5) . ?
C1 N1 1.473(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.389(6) . ?
C26 C31 1.365(5) . ?
C26 N3 1.486(5) . ?
C26 C27 1.375(5) . ?
C38 H38 0.9300 . ?
C38 C37 1.366(5) . ?
O2 N1 1.215(5) . ?
C16 C21 1.380(6) . ?
C16 C15 1.524(6) . ?
C16 C17 1.392(6) . ?
C2 H2 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.524(4) . ?
C6 H6 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.365(5) . ?
C21 C20 1.403(7) . ?
C21 C22 1.503(7) . ?
C37 H37 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
N1 O1 1.211(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.273(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.378(5) . ?
C15 H15 0.9800 . ?
C15 C23 1.534(5) . ?
C31 H31 0.9300 . ?
C49 H49 0.9300 . ?
C49 C48 1.357(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C47 H47 0.9300 . ?
C47 C48 1.362(7) . ?
N3 O6 1.208(6) . ?
N3 O7 1.220(6) . ?
C27 H27 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.355(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.370(7) . ?
C12 H12 0.9300 . ?
C23 H23 0.9800 . ?
C23 C24 1.474(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.396(8) . ?
C43 H43A 0.9300 . ?
C43 H43B 0.9300 . ?
C48 H48 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.373(8) . ?
C19 C18 1.350(8) . ?
C20 H20 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C24 H24 0.9300 . ?
C24 C25 1.184(6) . ?
C18 H18 0.9300 . ?
C25 H25A 0.9300 . ?
C25 H25B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 S2 C29 104.86(12) . . ?
O8 S2 N4 106.94(15) . . ?
O8 S2 C29 109.01(14) . . ?
O9 S2 N4 106.98(13) . . ?
O9 S2 O8 120.76(17) . . ?
O9 S2 C29 107.22(16) . . ?
O4 S1 N2 107.60(16) . . ?
O4 S1 C4 107.47(16) . . ?
O4 S1 O5 120.53(18) . . ?
N2 S1 C4 106.07(14) . . ?
O5 S1 N2 107.92(16) . . ?
O5 S1 C4 106.43(16) . . ?
C32 N4 S2 115.86(18) . . ?
C32 N4 C44 114.4(2) . . ?
C44 N4 S2 117.34(18) . . ?
C40 O10 C41 111.8(3) . . ?
C34 C33 H33 108.7 . . ?
C34 C33 C32 109.6(2) . . ?
C34 C33 C41 111.1(2) . . ?
C32 C33 H33 108.7 . . ?
C41 C33 H33 108.7 . . ?
C41 C33 C32 109.8(2) . . ?
C35 C34 C33 120.7(2) . . ?
C39 C34 C33 120.5(2) . . ?
C39 C34 C35 118.8(3) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.2(3) . . ?
C36 C35 H35 119.4 . . ?
C28 C29 S2 119.7(2) . . ?
C28 C29 C30 120.8(3) . . ?
C30 C29 S2 119.3(2) . . ?
C50 C45 C44 120.6(3) . . ?
C50 C45 C46 118.8(3) . . ?
C46 C45 C44 120.5(3) . . ?
C34 C39 C38 119.2(3) . . ?
C34 C39 C40 120.9(3) . . ?
C38 C39 C40 119.9(3) . . ?
N4 C32 C33 113.2(2) . . ?
N4 C32 H32A 108.9 . . ?
N4 C32 H32B 108.9 . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
H32A C32 H32B 107.8 . . ?
C14 N2 S1 122.1(2) . . ?
C7 N2 S1 119.3(3) . . ?
C7 N2 C14 118.6(3) . . ?
C45 C50 H50 120.3 . . ?
C45 C50 C49 119.4(3) . . ?
C49 C50 H50 120.3 . . ?
C3 C4 S1 119.3(3) . . ?
C3 C4 C5 120.7(3) . . ?
C5 C4 S1 119.9(3) . . ?
O10 C41 C33 109.7(3) . . ?
O10 C41 H41 106.8 . . ?
O10 C41 C42 110.1(3) . . ?
C33 C41 H41 106.8 . . ?
C42 C41 C33 116.2(3) . . ?
C42 C41 H41 106.8 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(3) . . ?
C37 C36 H36 120.1 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.3(3) . . ?
C10 C9 H9 119.4 . . ?
N4 C44 C45 112.4(2) . . ?
N4 C44 H44A 109.1 . . ?
N4 C44 H44B 109.1 . . ?
C45 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
H44A C44 H44B 107.9 . . ?
C9 C8 C7 122.4(3) . . ?
C13 C8 C9 118.3(3) . . ?
C13 C8 C7 119.1(3) . . ?
C4 C3 H3 120.1 . . ?
C4 C3 C2 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C29 C28 H28 120.2 . . ?
C27 C28 C29 119.7(3) . . ?
C27 C28 H28 120.2 . . ?
C22 O3 C23 112.1(3) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C2 C1 N1 118.3(3) . . ?
C6 C1 C2 122.8(3) . . ?
C6 C1 N1 118.8(3) . . ?
C8 C13 H13 120.1 . . ?
C8 C13 C12 119.8(4) . . ?
C12 C13 H13 120.1 . . ?
C31 C26 N3 118.8(4) . . ?
C31 C26 C27 123.2(3) . . ?
C27 C26 N3 118.0(4) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 C39 120.8(3) . . ?
C37 C38 H38 119.6 . . ?
C21 C16 C15 119.3(4) . . ?
C21 C16 C17 119.5(5) . . ?
C17 C16 C15 121.2(4) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 C3 118.4(3) . . ?
C1 C2 H2 120.8 . . ?
N2 C14 H14A 108.5 . . ?
N2 C14 H14B 108.5 . . ?
N2 C14 C15 114.9(3) . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C5 C6 H6 120.7 . . ?
C1 C6 C5 118.6(3) . . ?
C1 C6 H6 120.7 . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.9(4) . . ?
C47 C46 H46 119.6 . . ?
C16 C21 C20 119.4(5) . . ?
C16 C21 C22 121.1(5) . . ?
C20 C21 C22 119.5(4) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
N2 C7 C8 113.8(3) . . ?
N2 C7 H7A 108.8 . . ?
N2 C7 H7B 108.8 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
O2 N1 C1 117.8(3) . . ?
O1 N1 C1 117.6(4) . . ?
O1 N1 O2 124.6(3) . . ?
C41 C42 H42 116.2 . . ?
C43 C42 C41 127.7(4) . . ?
C43 C42 H42 116.2 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.5(3) . . ?
C31 C30 H30 120.2 . . ?
C16 C15 C14 107.9(3) . . ?
C16 C15 H15 109.0 . . ?
C16 C15 C23 111.0(3) . . ?
C14 C15 H15 109.0 . . ?
C14 C15 C23 111.0(3) . . ?
C23 C15 H15 109.0 . . ?
C26 C31 C30 118.4(3) . . ?
C26 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
C50 C49 H49 119.9 . . ?
C48 C49 C50 120.2(4) . . ?
C48 C49 H49 119.9 . . ?
O10 C40 C39 112.7(2) . . ?
O10 C40 H40A 109.0 . . ?
O10 C40 H40B 109.0 . . ?
C39 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.3(4) . . ?
C48 C47 H47 119.9 . . ?
O6 N3 C26 118.8(4) . . ?
O6 N3 O7 123.9(4) . . ?
O7 N3 C26 117.3(4) . . ?
C28 C27 H27 120.9 . . ?
C26 C27 C28 118.2(3) . . ?
C26 C27 H27 120.9 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(4) . . ?
C12 C11 H11 120.2 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
O3 C23 C15 108.8(3) . . ?
O3 C23 H23 108.4 . . ?
O3 C23 C24 110.5(4) . . ?
C15 C23 H23 108.4 . . ?
C24 C23 C15 112.3(4) . . ?
C24 C23 H23 108.4 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(5) . . ?
C18 C17 H17 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C42 C43 H43B 120.0 . . ?
H43A C43 H43B 120.0 . . ?
C49 C48 C47 120.5(4) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.7 . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(6) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 C21 120.2(5) . . ?
C19 C20 H20 119.9 . . ?
O3 C22 C21 113.8(3) . . ?
O3 C22 H22A 108.8 . . ?
O3 C22 H22B 108.8 . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C23 C24 H24 111.5 . . ?
C25 C24 C23 137.0(8) . . ?
C25 C24 H24 111.5 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(6) . . ?
C19 C18 H18 119.9 . . ?
C24 C25 H25A 120.0 . . ?
C24 C25 H25B 120.0 . . ?
H25A C25 H25B 120.0 . . ?

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
S2 N4 C32 C33 133.5(2) . . . . ?
S2 N4 C44 C45 -140.4(2) . . . . ?
S2 C29 C28 C27 -171.7(2) . . . . ?
S2 C29 C30 C31 171.7(3) . . . . ?
S1 N2 C14 C15 126.4(2) . . . . ?
S1 N2 C7 C8 122.4(3) . . . . ?
S1 C4 C3 C2 -177.0(3) . . . . ?
S1 C4 C5 C6 176.6(3) . . . . ?
N4 S2 C29 C28 80.7(3) . . . . ?
N4 S2 C29 C30 -94.8(3) . . . . ?
O10 C41 C42 C43 -137.0(5) . . . . ?
O4 S1 N2 C14 15.8(3) . . . . ?
O4 S1 N2 C7 -167.4(2) . . . . ?
O4 S1 C4 C3 -20.4(4) . . . . ?
O4 S1 C4 C5 161.5(3) . . . . ?
C33 C34 C35 C36 -179.4(3) . . . . ?
C33 C34 C39 C38 178.7(3) . . . . ?
C33 C34 C39 C40 -1.3(4) . . . . ?
C33 C41 C42 C43 -11.5(6) . . . . ?
O8 S2 N4 C32 178.42(19) . . . . ?
O8 S2 N4 C44 38.2(2) . . . . ?
O8 S2 C29 C28 -33.6(3) . . . . ?
O8 S2 C29 C30 150.9(3) . . . . ?
O9 S2 N4 C32 -50.9(2) . . . . ?
O9 S2 N4 C44 168.9(2) . . . . ?
O9 S2 C29 C28 -165.9(2) . . . . ?
O9 S2 C29 C30 18.6(3) . . . . ?
C34 C33 C32 N4 165.9(2) . . . . ?
C34 C33 C41 O10 46.4(3) . . . . ?
C34 C33 C41 C42 -79.2(4) . . . . ?
C34 C35 C36 C37 0.0(4) . . . . ?
C34 C39 C38 C37 1.3(5) . . . . ?
C34 C39 C40 O10 -16.7(5) . . . . ?
C35 C34 C39 C38 -2.0(4) . . . . ?
C35 C34 C39 C40 178.0(3) . . . . ?
C35 C36 C37 C38 -0.8(5) . . . . ?
C29 S2 N4 C32 62.8(2) . . . . ?
C29 S2 N4 C44 -77.4(2) . . . . ?
C29 C28 C27 C26 -0.1(5) . . . . ?
C29 C30 C31 C26 0.2(5) . . . . ?
C45 C50 C49 C48 -0.4(5) . . . . ?
C45 C46 C47 C48 0.3(6) . . . . ?
C39 C34 C35 C36 1.3(4) . . . . ?
C39 C38 C37 C36 0.1(5) . . . . ?
C32 N4 C44 C45 78.9(3) . . . . ?
C32 C33 C34 C35 -71.2(3) . . . . ?
C32 C33 C34 C39 108.1(3) . . . . ?
C32 C33 C41 O10 -75.0(3) . . . . ?
C32 C33 C41 C42 159.3(3) . . . . ?
N2 S1 C4 C3 94.4(3) . . . . ?
N2 S1 C4 C5 -83.7(3) . . . . ?
N2 C14 C15 C16 175.8(3) . . . . ?
N2 C14 C15 C23 -62.4(4) . . . . ?
C50 C45 C44 N4 -121.3(3) . . . . ?
C50 C45 C46 C47 0.0(5) . . . . ?
C50 C49 C48 C47 0.7(6) . . . . ?
C4 S1 N2 C14 -99.0(2) . . . . ?
C4 S1 N2 C7 77.8(3) . . . . ?
C4 C3 C2 C1 0.3(6) . . . . ?
C4 C5 C6 C1 0.5(6) . . . . ?
C41 O10 C40 C39 51.8(4) . . . . ?
C41 C33 C34 C35 167.2(3) . . . . ?
C41 C33 C34 C39 -13.5(4) . . . . ?
C41 C33 C32 N4 -71.8(3) . . . . ?
C9 C8 C13 C12 -3.0(5) . . . . ?
C9 C8 C7 N2 -35.1(5) . . . . ?
C9 C10 C11 C12 -1.2(6) . . . . ?
C44 N4 C32 C33 -85.1(3) . . . . ?
C44 C45 C50 C49 -179.1(3) . . . . ?
C44 C45 C46 C47 179.1(3) . . . . ?
C8 C9 C10 C11 0.2(6) . . . . ?
C8 C13 C12 C11 2.0(6) . . . . ?
C3 C4 C5 C6 -1.5(6) . . . . ?
O5 S1 N2 C14 147.3(2) . . . . ?
O5 S1 N2 C7 -35.9(3) . . . . ?
O5 S1 C4 C3 -150.8(3) . . . . ?
O5 S1 C4 C5 31.1(3) . . . . ?
C28 C29 C30 C31 -3.8(5) . . . . ?
O3 C23 C24 C25 137.1(10) . . . . ?
C5 C4 C3 C2 1.1(6) . . . . ?
C13 C8 C7 N2 148.3(3) . . . . ?
C38 C39 C40 O10 163.3(3) . . . . ?
C16 C21 C20 C19 1.6(6) . . . . ?
C16 C21 C22 O3 -15.1(5) . . . . ?
C16 C15 C23 O3 51.4(4) . . . . ?
C16 C15 C23 C24 -71.3(5) . . . . ?
C16 C17 C18 C19 1.5(7) . . . . ?
C2 C1 C6 C5 1.0(6) . . . . ?
C2 C1 N1 O2 -2.4(5) . . . . ?
C2 C1 N1 O1 177.9(4) . . . . ?
C14 N2 C7 C8 -60.8(4) . . . . ?
C14 C15 C23 O3 -68.6(5) . . . . ?
C14 C15 C23 C24 168.7(4) . . . . ?
C6 C1 C2 C3 -1.4(6) . . . . ?
C6 C1 N1 O2 178.9(4) . . . . ?
C6 C1 N1 O1 -0.7(6) . . . . ?
C46 C45 C50 C49 0.0(5) . . . . ?
C46 C45 C44 N4 59.6(4) . . . . ?
C46 C47 C48 C49 -0.7(7) . . . . ?
C21 C16 C15 C14 102.0(3) . . . . ?
C21 C16 C15 C23 -19.9(4) . . . . ?
C21 C16 C17 C18 -0.1(6) . . . . ?
C7 N2 C14 C15 -50.4(4) . . . . ?
C7 C8 C13 C12 173.8(4) . . . . ?
N1 C1 C2 C3 -180.0(3) . . . . ?
N1 C1 C6 C5 179.6(3) . . . . ?
C30 C29 C28 C27 3.7(5) . . . . ?
C15 C16 C21 C20 -179.3(3) . . . . ?
C15 C16 C21 C22 2.0(5) . . . . ?
C15 C16 C17 C18 177.8(4) . . . . ?
C15 C23 C24 C25 -101.2(12) . . . . ?
C31 C26 N3 O6 178.1(4) . . . . ?
C31 C26 N3 O7 -1.5(5) . . . . ?
C31 C26 C27 C28 -3.6(5) . . . . ?
C40 O10 C41 C33 -67.9(3) . . . . ?
C40 O10 C41 C42 61.2(4) . . . . ?
C40 C39 C38 C37 -178.7(3) . . . . ?
N3 C26 C31 C30 -174.9(3) . . . . ?
N3 C26 C27 C28 174.9(3) . . . . ?
C27 C26 C31 C30 3.5(5) . . . . ?
C27 C26 N3 O6 -0.5(5) . . . . ?
C27 C26 N3 O7 180.0(4) . . . . ?
C10 C9 C8 C13 1.9(5) . . . . ?
C10 C9 C8 C7 -174.7(4) . . . . ?
C10 C11 C12 C13 0.1(6) . . . . ?
C23 O3 C22 C21 48.9(4) . . . . ?
C17 C16 C21 C20 -1.4(5) . . . . ?
C17 C16 C21 C22 179.9(4) . . . . ?
C17 C16 C15 C14 -75.8(4) . . . . ?
C17 C16 C15 C23 162.3(3) . . . . ?
C20 C21 C22 O3 166.2(4) . . . . ?
C20 C19 C18 C17 -1.3(8) . . . . ?
C22 O3 C23 C15 -67.8(4) . . . . ?
C22 O3 C23 C24 55.9(6) . . . . ?
C22 C21 C20 C19 -179.7(4) . . . . ?
C18 C19 C20 C21 -0.2(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
