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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AV-NMK-330
_database_code_depnum_ccdc_archive 'CCDC 1911349'
loop_
_audit_author_name
_audit_author_address
'Ajay Verma'
;IISER Bhopal
India
;
_audit_update_record             
;
2019-04-21 deposited with the CCDC.	2019-12-17 downloaded from the CCDC.
;

_audit_creation_date             2019-04-20T10:36:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C33  H25  N3  O4  S1'
_chemical_formula_sum            'C33 H25 N3 O4 S'
_chemical_formula_weight         559.62

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.2400(18)
_cell_length_b                   12.733(3)
_cell_length_c                   22.312(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.380(7)
_cell_angle_gamma                90
_cell_volume                     2608.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    24
_cell_measurement_theta_min      2.304
_cell_measurement_theta_max      25.956
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Needle
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.1771
_diffrn_reflns_av_unetI/netI     0.0936
_diffrn_reflns_number            51039
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.304
_diffrn_reflns_theta_max         25.956
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.978
_reflns_Friedel_coverage         0
_reflns_number_total             5003
_reflns_number_gt                3188
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+1.7763P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5003
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_ref         0.1091
_refine_ls_wR_factor_gt          0.0933
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.069

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
S001 S 0.51907(8) 0.82515(6) 0.61887(3) 0.01607(18) Uani 1 1 d . . . . .
O002 O 0.5287(2) 0.53978(14) 0.57820(8) 0.0174(5) Uani 1 1 d . . . . .
O003 O 0.4145(2) 0.90544(14) 0.60041(9) 0.0218(5) Uani 1 1 d . . . . .
O004 O 0.6642(2) 0.85352(15) 0.64252(9) 0.0224(5) Uani 1 1 d . . . . .
O005 O -0.1572(2) 0.68099(16) 0.56668(9) 0.0250(5) Uani 1 1 d . . . . .
N006 N 0.2940(2) 0.83178(17) 0.47419(10) 0.0154(5) Uani 1 1 d . . . . .
N007 N 0.1654(2) 0.54387(17) 0.55552(10) 0.0150(5) Uani 1 1 d . . . . .
N008 N 0.5359(3) 0.75117(19) 0.55878(10) 0.0145(5) Uani 1 1 d . . . . .
C009 C 0.4193(3) 0.5807(2) 0.55045(12) 0.0132(6) Uani 1 1 d . . . . .
C00A C 0.4084(3) 0.6909(2) 0.53822(12) 0.0123(6) Uani 1 1 d . . . . .
C00B C 0.2879(3) 0.7389(2) 0.50560(12) 0.0137(6) Uani 1 1 d . . . . .
C00C C 0.0976(3) 0.4781(2) 0.59468(12) 0.0143(6) Uani 1 1 d . . . . .
C00D C -0.0377(3) 0.5215(2) 0.60386(12) 0.0155(7) Uani 1 1 d . . . . .
C00E C 0.0513(3) 0.8018(2) 0.47904(12) 0.0152(7) Uani 1 1 d . . . . .
C00F C 0.2913(3) 0.5143(2) 0.52511(12) 0.0143(6) Uani 1 1 d . . . . .
H00A H 0.270445 0.526295 0.481159 0.017 Uiso 1 1 calc R U . . .
H00B H 0.313789 0.438941 0.531907 0.017 Uiso 1 1 calc R U . . .
C00G C -0.0544(3) 0.6195(2) 0.56961(13) 0.0167(7) Uani 1 1 d . . . . .
C00H C 0.0825(3) 0.6311(2) 0.53996(12) 0.0137(6) Uani 1 1 d . . . . .
C00I C 0.4419(3) 0.7421(2) 0.66985(12) 0.0148(7) Uani 1 1 d . . . . .
C00J C 0.5311(3) 0.6760(2) 0.70714(12) 0.0203(7) Uani 1 1 d . . . . .
H00J H 0.634076 0.681428 0.708968 0.024 Uiso 1 1 calc R U . . .
C00K C 0.1535(3) 0.8698(2) 0.45752(12) 0.0164(7) Uani 1 1 d . . . . .
C00L C 0.4267(3) 0.8197(2) 0.38485(12) 0.0169(7) Uani 1 1 d . . . . .
C00M C 0.3979(3) 0.8777(2) 0.33185(13) 0.0194(7) Uani 1 1 d . . . . .
H00M H 0.375674 0.950315 0.333883 0.023 Uiso 1 1 calc R U . . .
C00N C 0.1325(3) 0.7150(2) 0.50863(12) 0.0127(6) Uani 1 1 d . . . . .
C00O C -0.1300(3) 0.4689(2) 0.63877(12) 0.0197(7) Uani 1 1 d . . . . .
H00O H -0.222785 0.496919 0.644406 0.024 Uiso 1 1 calc R U . . .
C00P C 0.1451(3) 0.3845(2) 0.62099(13) 0.0188(7) Uani 1 1 d . . . . .
H00P H 0.237484 0.35599 0.615099 0.023 Uiso 1 1 calc R U . . .
C00Q C 0.4206(3) 0.8698(2) 0.44615(12) 0.0185(7) Uani 1 1 d . . . . .
H00C H 0.510877 0.853058 0.472576 0.022 Uiso 1 1 calc R U . . .
H00D H 0.414547 0.947113 0.441602 0.022 Uiso 1 1 calc R U . . .
C00R C 0.4590(3) 0.7135(2) 0.38020(14) 0.0204(7) Uani 1 1 d . . . . .
H00R H 0.4794 0.672973 0.415866 0.024 Uiso 1 1 calc R U . . .
C00S C -0.0328(3) 0.9836(2) 0.41572(13) 0.0267(8) Uani 1 1 d . . . . .
H00S H -0.0634 1.045968 0.394617 0.032 Uiso 1 1 calc R U . . .
C00T C -0.0966(3) 0.8268(2) 0.46755(13) 0.0213(7) Uani 1 1 d . . . . .
H00T H -0.168191 0.781888 0.481176 0.026 Uiso 1 1 calc R U . . .
C00U C 0.0526(3) 0.3338(2) 0.65642(13) 0.0225(7) Uani 1 1 d . . . . .
H00U H 0.082779 0.269337 0.675282 0.027 Uiso 1 1 calc R U . . .
C00V C 0.2917(3) 0.7351(2) 0.66747(13) 0.0192(7) Uani 1 1 d . . . . .
H00V H 0.230942 0.781585 0.64269 0.023 Uiso 1 1 calc R U . . .
C00W C 0.1139(3) 0.9606(2) 0.42538(13) 0.0220(7) Uani 1 1 d . . . . .
H00W H 0.18474 1.005043 0.410691 0.026 Uiso 1 1 calc R U . . .
C00X C 0.4681(3) 0.6018(2) 0.74165(13) 0.0245(8) Uani 1 1 d . . . . .
H00X H 0.528709 0.557818 0.768112 0.029 Uiso 1 1 calc R U . . .
C00Y C -0.0834(3) 0.3748(2) 0.66512(13) 0.0239(8) Uani 1 1 d . . . . .
H00Y H -0.144632 0.337694 0.689344 0.029 Uiso 1 1 calc R U . . .
C00Z C 0.2317(3) 0.6598(2) 0.70145(13) 0.0248(8) Uani 1 1 d . . . . .
H00Z H 0.128676 0.655009 0.699743 0.03 Uiso 1 1 calc R U . . .
C010 C 0.4016(3) 0.8301(2) 0.27631(13) 0.0231(7) Uani 1 1 d . . . . .
H010 H 0.382496 0.870494 0.240521 0.028 Uiso 1 1 calc R U . . .
C011 C 0.3174(3) 0.5908(2) 0.73817(13) 0.0250(8) Uani 1 1 d . . . . .
C012 C 0.4327(3) 0.7243(3) 0.27233(14) 0.0257(8) Uani 1 1 d . . . . .
H012 H 0.434114 0.691956 0.23404 0.031 Uiso 1 1 calc R U . . .
C013 C -0.1373(3) 0.9176(2) 0.43616(13) 0.0263(8) Uani 1 1 d . . . . .
H013 H -0.237587 0.93519 0.428417 0.032 Uiso 1 1 calc R U . . .
C014 C 0.4619(3) 0.6660(2) 0.32472(14) 0.0245(7) Uani 1 1 d . . . . .
H014 H 0.483837 0.593285 0.322463 0.029 Uiso 1 1 calc R U . . .
C015 C 0.2489(4) 0.5067(3) 0.77347(14) 0.0373(9) Uani 1 1 d . . . . .
H01A H 0.316789 0.447792 0.78088 0.056 Uiso 1 1 calc R U . . .
H01B H 0.158906 0.482066 0.750383 0.056 Uiso 1 1 calc R U . . .
H01C H 0.226584 0.535689 0.812083 0.056 Uiso 1 1 calc R U . . .
H008 H 0.613(3) 0.712(2) 0.5653(13) 0.026(9) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
S001 O004 1.432(2) . ?
S001 O003 1.4354(19) . ?
S001 N008 1.660(2) . ?
S001 C00I 1.761(3) . ?
O002 C009 1.239(3) . ?
O005 C00G 1.227(3) . ?
N006 C00B 1.379(3) . ?
N006 C00K 1.397(3) . ?
N006 C00Q 1.469(3) . ?
N007 C00H 1.372(3) . ?
N007 C00C 1.407(3) . ?
N007 C00F 1.460(3) . ?
N008 C00A 1.438(3) . ?
N008 H008 0.87(3) . ?
C009 C00A 1.432(4) . ?
C009 C00F 1.511(4) . ?
C00A C00B 1.401(4) . ?
C00B C00N 1.476(4) . ?
C00C C00P 1.378(4) . ?
C00C C00D 1.403(4) . ?
C00D C00O 1.389(4) . ?
C00D C00G 1.463(4) . ?
C00E C00T 1.398(4) . ?
C00E C00K 1.404(4) . ?
C00E C00N 1.453(4) . ?
C00F H00A 0.99 . ?
C00F H00B 0.99 . ?
C00G C00H 1.498(4) . ?
C00H C00N 1.384(4) . ?
C00I C00V 1.386(4) . ?
C00I C00J 1.389(4) . ?
C00J C00X 1.387(4) . ?
C00J H00J 0.95 . ?
C00K C00W 1.389(4) . ?
C00L C00R 1.391(4) . ?
C00L C00M 1.394(4) . ?
C00L C00Q 1.516(4) . ?
C00M C010 1.383(4) . ?
C00M H00M 0.95 . ?
C00O C00Y 1.382(4) . ?
C00O H00O 0.95 . ?
C00P C00U 1.387(4) . ?
C00P H00P 0.95 . ?
C00Q H00C 0.99 . ?
C00Q H00D 0.99 . ?
C00R C014 1.381(4) . ?
C00R H00R 0.95 . ?
C00S C00W 1.381(4) . ?
C00S C013 1.395(4) . ?
C00S H00S 0.95 . ?
C00T C013 1.382(4) . ?
C00T H00T 0.95 . ?
C00U C00Y 1.395(4) . ?
C00U H00U 0.95 . ?
C00V C00Z 1.376(4) . ?
C00V H00V 0.95 . ?
C00W H00W 0.95 . ?
C00X C011 1.393(4) . ?
C00X H00X 0.95 . ?
C00Y H00Y 0.95 . ?
C00Z C011 1.389(4) . ?
C00Z H00Z 0.95 . ?
C010 C012 1.381(4) . ?
C010 H010 0.95 . ?
C011 C015 1.509(4) . ?
C012 C014 1.386(4) . ?
C012 H012 0.95 . ?
C013 H013 0.95 . ?
C014 H014 0.95 . ?
C015 H01A 0.98 . ?
C015 H01B 0.98 . ?
C015 H01C 0.98 . ?

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
O004 S001 O003 119.94(12) . . ?
O004 S001 N008 105.84(12) . . ?
O003 S001 N008 107.03(12) . . ?
O004 S001 C00I 110.10(13) . . ?
O003 S001 C00I 107.74(13) . . ?
N008 S001 C00I 105.20(12) . . ?
C00B N006 C00K 110.1(2) . . ?
C00B N006 C00Q 125.4(2) . . ?
C00K N006 C00Q 122.2(2) . . ?
C00H N007 C00C 111.4(2) . . ?
C00H N007 C00F 122.9(2) . . ?
C00C N007 C00F 124.6(2) . . ?
C00A N008 S001 114.43(18) . . ?
C00A N008 H008 112(2) . . ?
S001 N008 H008 109.8(19) . . ?
O002 C009 C00A 122.9(3) . . ?
O002 C009 C00F 120.8(2) . . ?
C00A C009 C00F 116.2(2) . . ?
C00B C00A C009 124.2(2) . . ?
C00B C00A N008 120.6(2) . . ?
C009 C00A N008 115.1(2) . . ?
N006 C00B C00A 124.3(2) . . ?
N006 C00B C00N 107.2(2) . . ?
C00A C00B C00N 127.3(2) . . ?
C00P C00C C00D 121.7(3) . . ?
C00P C00C N007 129.5(2) . . ?
C00D C00C N007 108.8(2) . . ?
C00O C00D C00C 120.3(3) . . ?
C00O C00D C00G 132.0(3) . . ?
C00C C00D C00G 107.7(2) . . ?
C00T C00E C00K 118.5(3) . . ?
C00T C00E C00N 134.5(3) . . ?
C00K C00E C00N 106.9(2) . . ?
N007 C00F C009 108.2(2) . . ?
N007 C00F H00A 110.1 . . ?
C009 C00F H00A 110.1 . . ?
N007 C00F H00B 110.1 . . ?
C009 C00F H00B 110.1 . . ?
H00A C00F H00B 108.4 . . ?
O005 C00G C00D 127.5(3) . . ?
O005 C00G C00H 126.9(3) . . ?
C00D C00G C00H 105.6(2) . . ?
N007 C00H C00N 123.0(2) . . ?
N007 C00H C00G 106.5(2) . . ?
C00N C00H C00G 130.1(3) . . ?
C00V C00I C00J 120.6(3) . . ?
C00V C00I S001 119.4(2) . . ?
C00J C00I S001 119.6(2) . . ?
C00X C00J C00I 119.2(3) . . ?
C00X C00J H00J 120.4 . . ?
C00I C00J H00J 120.4 . . ?
C00W C00K N006 127.6(3) . . ?
C00W C00K C00E 122.8(3) . . ?
N006 C00K C00E 109.6(2) . . ?
C00R C00L C00M 118.2(3) . . ?
C00R C00L C00Q 120.4(3) . . ?
C00M C00L C00Q 121.3(3) . . ?
C010 C00M C00L 120.5(3) . . ?
C010 C00M H00M 119.8 . . ?
C00L C00M H00M 119.8 . . ?
C00H C00N C00E 129.2(2) . . ?
C00H C00N C00B 124.3(2) . . ?
C00E C00N C00B 106.2(2) . . ?
C00Y C00O C00D 118.4(3) . . ?
C00Y C00O H00O 120.8 . . ?
C00D C00O H00O 120.8 . . ?
C00C C00P C00U 117.3(3) . . ?
C00C C00P H00P 121.4 . . ?
C00U C00P H00P 121.4 . . ?
N006 C00Q C00L 110.9(2) . . ?
N006 C00Q H00C 109.5 . . ?
C00L C00Q H00C 109.5 . . ?
N006 C00Q H00D 109.5 . . ?
C00L C00Q H00D 109.5 . . ?
H00C C00Q H00D 108 . . ?
C014 C00R C00L 121.3(3) . . ?
C014 C00R H00R 119.4 . . ?
C00L C00R H00R 119.4 . . ?
C00W C00S C013 121.7(3) . . ?
C00W C00S H00S 119.2 . . ?
C013 C00S H00S 119.2 . . ?
C013 C00T C00E 119.3(3) . . ?
C013 C00T H00T 120.4 . . ?
C00E C00T H00T 120.4 . . ?
C00P C00U C00Y 121.8(3) . . ?
C00P C00U H00U 119.1 . . ?
C00Y C00U H00U 119.1 . . ?
C00Z C00V C00I 119.2(3) . . ?
C00Z C00V H00V 120.4 . . ?
C00I C00V H00V 120.4 . . ?
C00S C00W C00K 117.0(3) . . ?
C00S C00W H00W 121.5 . . ?
C00K C00W H00W 121.5 . . ?
C00J C00X C011 121.1(3) . . ?
C00J C00X H00X 119.4 . . ?
C011 C00X H00X 119.4 . . ?
C00O C00Y C00U 120.5(3) . . ?
C00O C00Y H00Y 119.7 . . ?
C00U C00Y H00Y 119.7 . . ?
C00V C00Z C011 121.8(3) . . ?
C00V C00Z H00Z 119.1 . . ?
C011 C00Z H00Z 119.1 . . ?
C012 C010 C00M 120.7(3) . . ?
C012 C010 H010 119.6 . . ?
C00M C010 H010 119.6 . . ?
C00Z C011 C00X 118.1(3) . . ?
C00Z C011 C015 120.8(3) . . ?
C00X C011 C015 121.1(3) . . ?
C010 C012 C014 119.4(3) . . ?
C010 C012 H012 120.3 . . ?
C014 C012 H012 120.3 . . ?
C00T C013 C00S 120.7(3) . . ?
C00T C013 H013 119.7 . . ?
C00S C013 H013 119.7 . . ?
C00R C014 C012 119.9(3) . . ?
C00R C014 H014 120 . . ?
C012 C014 H014 120 . . ?
C011 C015 H01A 109.5 . . ?
C011 C015 H01B 109.5 . . ?
H01A C015 H01B 109.5 . . ?
C011 C015 H01C 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1911350'
loop_
_audit_author_name
_audit_author_address
'Ajay Verma'
;IISER Bhopal
India
;
_audit_update_record             
;
2019-04-21 deposited with the CCDC.	2019-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H23 N3 O4 S'
_chemical_formula_weight         509.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.8543(11)
_cell_length_b                   11.7730(11)
_cell_length_c                   11.9282(10)
_cell_angle_alpha                106.799(4)
_cell_angle_beta                 100.940(4)
_cell_angle_gamma                116.237(4)
_cell_volume                     1216.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    282(2)
_cell_measurement_reflns_used    3079
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      22.75

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_F_000             532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.176
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6563
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      282(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17413
_diffrn_reflns_av_unetI/netI     0.1455
_diffrn_reflns_av_R_equivalents  0.1709
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.251
_diffrn_reflns_theta_max         25.177
_diffrn_reflns_theta_full        25.177
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4336
_reflns_number_gt                2258
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0616P)²+0.3703P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4336
_refine_ls_number_parameters     336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1673
_refine_ls_R_factor_gt           0.0725
_refine_ls_wR_factor_ref         0.1617
_refine_ls_wR_factor_gt          0.1299
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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
S1 S 0.83850(12) 0.71656(12) 0.68396(10) 0.0330(3) Uani 1 1 d . . . . .
O2 O 0.4939(3) 0.3822(3) 0.5589(3) 0.0447(9) Uani 1 1 d . . . . .
O1 O 0.9082(4) 0.4576(4) 1.0930(3) 0.0572(10) Uani 1 1 d . . . . .
O3 O 0.9454(3) 0.7797(3) 0.8085(3) 0.0460(9) Uani 1 1 d . . . . .
O4 O 0.8479(3) 0.7981(3) 0.6138(3) 0.0445(9) Uani 1 1 d . . . . .
N1 N 0.6764(4) 0.6615(3) 0.6975(3) 0.0302(9) Uani 1 1 d . . . . .
H35 H 0.618023 0.686724 0.670191 0.036 Uiso 1 1 calc R U . . .
N2 N 0.7391(4) 0.7569(4) 0.9716(3) 0.0326(9) Uani 1 1 d . . . . .
N3 N 0.6381(4) 0.3341(3) 0.8039(3) 0.0307(9) Uani 1 1 d . . . . .
C1 C 0.8031(6) 0.0750(5) 0.7730(5) 0.0541(14) Uani 1 1 d . . . . .
H1 H 0.845238 0.020931 0.768840 0.065 Uiso 1 1 calc R U . . .
C2 C 0.8539(5) 0.1894(5) 0.8833(4) 0.0431(12) Uani 1 1 d . . . . .
H11 H 0.927827 0.212010 0.954973 0.052 Uiso 1 1 calc R U . . .
C3 C 0.7917(5) 0.2695(5) 0.8843(4) 0.0349(11) Uani 1 1 d . . . . .
C7 C 0.8193(5) 0.3947(5) 0.9852(4) 0.0345(11) Uani 1 1 d . . . . .
C8 C 0.7197(4) 0.4342(4) 0.9246(4) 0.0293(10) Uani 1 1 d . . . . .
C9 C 0.7189(4) 0.5554(4) 0.9690(3) 0.0261(10) Uani 1 1 d . . . . .
C16 C 0.6891(4) 0.6217(4) 0.8896(4) 0.0271(10) Uani 1 1 d . . . . .
C17 C 0.6388(4) 0.5686(4) 0.7577(4) 0.0275(10) Uani 1 1 d . . . . .
C20 C 0.8332(5) 0.5661(5) 0.5949(4) 0.0349(11) Uani 1 1 d . . . . .
C21 C 0.8862(5) 0.5031(5) 0.6527(5) 0.0478(13) Uani 1 1 d . . . . .
H6 H 0.933826 0.545236 0.739839 0.057 Uiso 1 1 calc R U . . .
C22 C 0.8694(6) 0.3791(6) 0.5833(6) 0.0595(15) Uani 1 1 d . . . . .
H5 H 0.905026 0.337371 0.624252 0.071 Uiso 1 1 calc R U . . .
C23 C 0.8018(6) 0.3149(5) 0.4554(6) 0.0555(15) Uani 1 1 d . . . . .
C26 C 0.7796(7) 0.1761(6) 0.3755(6) 0.096(2) Uani 1 1 d . . . . .
H2 H 0.824016 0.186508 0.313927 0.144 Uiso 1 1 calc R U . . .
H4 H 0.675736 0.107308 0.333587 0.144 Uiso 1 1 calc R U . . .
H3 H 0.824974 0.146666 0.428508 0.144 Uiso 1 1 calc R U . . .
C15 C 0.7870(4) 0.7754(4) 1.0957(4) 0.0292(10) Uani 1 1 d . . . . .
C10 C 0.7772(5) 0.6550(5) 1.0985(4) 0.0306(11) Uani 1 1 d . . . . .
C4 C 0.6907(6) 0.0403(5) 0.6690(5) 0.0593(15) Uani 1 1 d . . . . .
H10 H 0.656642 -0.038880 0.596208 0.071 Uiso 1 1 calc R U . . .
C5 C 0.6259(6) 0.1191(5) 0.6687(4) 0.0510(14) Uani 1 1 d . . . . .
H9 H 0.549886 0.094641 0.597670 0.061 Uiso 1 1 calc R U . . .
C6 C 0.6796(5) 0.2347(5) 0.7781(4) 0.0334(11) Uani 1 1 d . . . . .
C19 C 0.5043(4) 0.3184(5) 0.7294(4) 0.0362(11) Uani 1 1 d . . . . .
H8 H 0.450170 0.333037 0.782312 0.043 Uiso 1 1 calc R U . . .
H7 H 0.441469 0.224440 0.662590 0.043 Uiso 1 1 calc R U . . .
C18 C 0.5437(4) 0.4227(5) 0.6734(4) 0.0302(11) Uani 1 1 d . . . . .
C11 C 0.8153(5) 0.6494(5) 1.2149(4) 0.0370(11) Uani 1 1 d . . . . .
H12 H 0.807035 0.568850 1.219094 0.044 Uiso 1 1 calc R U . . .
C12 C 0.8650(5) 0.7660(5) 1.3228(4) 0.0443(13) Uani 1 1 d . . . . .
H15 H 0.890785 0.763598 1.400694 0.053 Uiso 1 1 calc R U . . .
C13 C 0.8778(5) 0.8868(5) 1.3185(4) 0.0420(12) Uani 1 1 d . . . . .
H13 H 0.913535 0.964520 1.393167 0.050 Uiso 1 1 calc R U . . .
C14 C 0.8380(5) 0.8934(5) 1.2046(4) 0.0378(12) Uani 1 1 d . . . . .
H14 H 0.845054 0.973812 1.200904 0.045 Uiso 1 1 calc R U . . .
C27 C 0.7295(6) 0.8655(5) 0.9432(4) 0.0468(13) Uani 1 1 d . . . . .
H16 H 0.733436 0.852957 0.860225 0.056 Uiso 1 1 calc R U . . .
H19 H 0.815650 0.955386 1.003418 0.056 Uiso 1 1 calc R U . . .
C28 C 0.5969(8) 0.8690(8) 0.9458(6) 0.086(2) Uani 1 1 d . . . . .
H17 H 0.592747 0.940157 0.929532 0.103 Uiso 1 1 calc R U . . .
C29 C 0.4939(8) 0.7961(9) 0.9654(7) 0.126(3) Uani 1 1 d . . . . .
H27A H 0.489633 0.722544 0.982463 0.152 Uiso 1 1 calc R U . . .
H27B H 0.417402 0.812570 0.963549 0.152 Uiso 1 1 calc R U . . .
C25 C 0.7624(5) 0.5026(5) 0.4655(4) 0.0463(13) Uani 1 1 d . . . . .
H21 H 0.724632 0.543567 0.425182 0.056 Uiso 1 1 calc R U . . .
C24 C 0.7482(6) 0.3790(6) 0.3967(5) 0.0613(16) Uani 1 1 d . . . . .
H20 H 0.702070 0.337249 0.309447 0.074 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 O4 1.429(3) . ?
S1 O3 1.432(3) . ?
S1 N1 1.644(3) . ?
S1 C20 1.752(4) . ?
O2 C18 1.226(4) . ?
O1 C7 1.216(5) . ?
N1 C17 1.431(5) . ?
N1 H35 0.8600 . ?
N2 C16 1.385(5) . ?
N2 C15 1.390(5) . ?
N2 C27 1.454(5) . ?
N3 C8 1.363(5) . ?
N3 C6 1.406(5) . ?
N3 C19 1.453(5) . ?
C1 C4 1.373(6) . ?
C1 C2 1.375(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.381(6) . ?
C2 H11 0.9300 . ?
C3 C6 1.387(5) . ?
C3 C7 1.469(6) . ?
C7 C8 1.500(6) . ?
C8 C9 1.376(5) . ?
C9 C10 1.445(5) . ?
C9 C16 1.464(5) . ?
C16 C17 1.403(5) . ?
C17 C18 1.438(6) . ?
C20 C21 1.370(6) . ?
C20 C25 1.382(6) . ?
C21 C22 1.364(6) . ?
C21 H6 0.9300 . ?
C22 C23 1.362(7) . ?
C22 H5 0.9300 . ?
C23 C24 1.391(7) . ?
C23 C26 1.517(7) . ?
C26 H2 0.9600 . ?
C26 H4 0.9600 . ?
C26 H3 0.9600 . ?
C15 C10 1.384(6) . ?
C15 C14 1.388(5) . ?
C10 C11 1.400(5) . ?
C4 C5 1.391(6) . ?
C4 H10 0.9300 . ?
C5 C6 1.370(6) . ?
C5 H9 0.9300 . ?
C19 C18 1.501(6) . ?
C19 H8 0.9700 . ?
C19 H7 0.9700 . ?
C11 C12 1.376(6) . ?
C11 H12 0.9300 . ?
C12 C13 1.385(6) . ?
C12 H15 0.9300 . ?
C13 C14 1.380(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C27 C28 1.465(7) . ?
C27 H16 0.9700 . ?
C27 H19 0.9700 . ?
C28 C29 1.186(8) . ?
C28 H17 0.9300 . ?
C29 H27A 0.9300 . ?
C29 H27B 0.9300 . ?
C25 C24 1.371(6) . ?
C25 H21 0.9300 . ?
C24 H20 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
O4 S1 O3 119.7(2) . . ?
O4 S1 N1 105.96(18) . . ?
O3 S1 N1 106.53(17) . . ?
O4 S1 C20 109.49(19) . . ?
O3 S1 C20 108.5(2) . . ?
N1 S1 C20 105.83(19) . . ?
C17 N1 S1 115.5(3) . . ?
C17 N1 H35 122.2 . . ?
S1 N1 H35 122.2 . . ?
C16 N2 C15 110.3(3) . . ?
C16 N2 C27 128.8(3) . . ?
C15 N2 C27 120.4(3) . . ?
C8 N3 C6 110.8(3) . . ?
C8 N3 C19 121.3(3) . . ?
C6 N3 C19 126.1(3) . . ?
C4 C1 C2 120.4(4) . . ?
C4 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C1 C2 C3 117.9(4) . . ?
C1 C2 H11 121.0 . . ?
C3 C2 H11 121.0 . . ?
C2 C3 C6 121.2(4) . . ?
C2 C3 C7 131.3(4) . . ?
C6 C3 C7 107.5(4) . . ?
O1 C7 C3 128.1(4) . . ?
O1 C7 C8 126.8(4) . . ?
C3 C7 C8 104.9(4) . . ?
N3 C8 C9 123.0(4) . . ?
N3 C8 C7 107.0(4) . . ?
C9 C8 C7 129.3(4) . . ?
C8 C9 C10 127.6(4) . . ?
C8 C9 C16 123.9(3) . . ?
C10 C9 C16 107.1(3) . . ?
N2 C16 C17 125.6(4) . . ?
N2 C16 C9 105.9(3) . . ?
C17 C16 C9 128.1(4) . . ?
C16 C17 N1 120.4(4) . . ?
C16 C17 C18 124.6(4) . . ?
N1 C17 C18 115.0(3) . . ?
C21 C20 C25 119.3(4) . . ?
C21 C20 S1 120.8(3) . . ?
C25 C20 S1 119.6(4) . . ?
C22 C21 C20 120.4(5) . . ?
C22 C21 H6 119.8 . . ?
C20 C21 H6 119.8 . . ?
C21 C22 C23 121.6(5) . . ?
C21 C22 H5 119.2 . . ?
C23 C22 H5 119.2 . . ?
C22 C23 C24 118.0(5) . . ?
C22 C23 C26 123.0(6) . . ?
C24 C23 C26 119.1(5) . . ?
C23 C26 H2 109.5 . . ?
C23 C26 H4 109.5 . . ?
H2 C26 H4 109.5 . . ?
C23 C26 H3 109.5 . . ?
H2 C26 H3 109.5 . . ?
H4 C26 H3 109.5 . . ?
C10 C15 C14 122.5(4) . . ?
C10 C15 N2 109.8(3) . . ?
C14 C15 N2 127.7(4) . . ?
C15 C10 C11 119.2(4) . . ?
C15 C10 C9 106.8(3) . . ?
C11 C10 C9 134.0(4) . . ?
C1 C4 C5 122.4(5) . . ?
C1 C4 H10 118.8 . . ?
C5 C4 H10 118.8 . . ?
C6 C5 C4 116.7(5) . . ?
C6 C5 H9 121.6 . . ?
C4 C5 H9 121.6 . . ?
C5 C6 C3 121.3(4) . . ?
C5 C6 N3 129.1(4) . . ?
C3 C6 N3 109.6(3) . . ?
N3 C19 C18 109.7(3) . . ?
N3 C19 H8 109.7 . . ?
C18 C19 H8 109.7 . . ?
N3 C19 H7 109.7 . . ?
C18 C19 H7 109.7 . . ?
H8 C19 H7 108.2 . . ?
O2 C18 C17 122.1(4) . . ?
O2 C18 C19 119.8(4) . . ?
C17 C18 C19 118.2(4) . . ?
C12 C11 C10 118.4(4) . . ?
C12 C11 H12 120.8 . . ?
C10 C11 H12 120.8 . . ?
C11 C12 C13 121.6(4) . . ?
C11 C12 H15 119.2 . . ?
C13 C12 H15 119.2 . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 117.4(4) . . ?
C13 C14 H14 121.3 . . ?
C15 C14 H14 121.3 . . ?
N2 C27 C28 115.3(5) . . ?
N2 C27 H16 108.5 . . ?
C28 C27 H16 108.5 . . ?
N2 C27 H19 108.5 . . ?
C28 C27 H19 108.5 . . ?
H16 C27 H19 107.5 . . ?
C29 C28 C27 130.6(7) . . ?
C29 C28 H17 114.7 . . ?
C27 C28 H17 114.7 . . ?
C28 C29 H27A 120.0 . . ?
C28 C29 H27B 120.0 . . ?
H27A C29 H27B 120.0 . . ?
C24 C25 C20 119.6(5) . . ?
C24 C25 H21 120.2 . . ?
C20 C25 H21 120.2 . . ?
C25 C24 C23 121.1(5) . . ?
C25 C24 H20 119.5 . . ?
C23 C24 H20 119.5 . . ?

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
O4 S1 N1 C17 175.8(3) . . . . ?
O3 S1 N1 C17 -55.7(3) . . . . ?
C20 S1 N1 C17 59.6(3) . . . . ?
C4 C1 C2 C3 -2.1(7) . . . . ?
C1 C2 C3 C6 1.1(7) . . . . ?
C1 C2 C3 C7 179.1(5) . . . . ?
C2 C3 C7 O1 1.3(8) . . . . ?
C6 C3 C7 O1 179.5(4) . . . . ?
C2 C3 C7 C8 178.1(5) . . . . ?
C6 C3 C7 C8 -3.7(5) . . . . ?
C6 N3 C8 C9 169.5(4) . . . . ?
C19 N3 C8 C9 -25.0(6) . . . . ?
C6 N3 C8 C7 -2.3(5) . . . . ?
C19 N3 C8 C7 163.2(4) . . . . ?
O1 C7 C8 N3 -179.5(4) . . . . ?
C3 C7 C8 N3 3.7(4) . . . . ?
O1 C7 C8 C9 9.4(7) . . . . ?
C3 C7 C8 C9 -167.4(4) . . . . ?
N3 C8 C9 C10 167.3(4) . . . . ?
C7 C8 C9 C10 -22.9(7) . . . . ?
N3 C8 C9 C16 -27.8(6) . . . . ?
C7 C8 C9 C16 142.0(4) . . . . ?
C15 N2 C16 C17 -177.1(4) . . . . ?
C27 N2 C16 C17 10.9(7) . . . . ?
C15 N2 C16 C9 -4.5(4) . . . . ?
C27 N2 C16 C9 -176.5(4) . . . . ?
C8 C9 C16 N2 -163.4(4) . . . . ?
C10 C9 C16 N2 4.1(4) . . . . ?
C8 C9 C16 C17 9.0(7) . . . . ?
C10 C9 C16 C17 176.5(4) . . . . ?
N2 C16 C17 N1 19.2(6) . . . . ?
C9 C16 C17 N1 -151.8(4) . . . . ?
N2 C16 C17 C18 -158.1(4) . . . . ?
C9 C16 C17 C18 30.9(6) . . . . ?
S1 N1 C17 C16 83.7(4) . . . . ?
S1 N1 C17 C18 -98.7(4) . . . . ?
O4 S1 C20 C21 151.9(4) . . . . ?
O3 S1 C20 C21 19.7(4) . . . . ?
N1 S1 C20 C21 -94.3(4) . . . . ?
O4 S1 C20 C25 -34.3(4) . . . . ?
O3 S1 C20 C25 -166.5(3) . . . . ?
N1 S1 C20 C25 79.5(4) . . . . ?
C25 C20 C21 C22 0.1(7) . . . . ?
S1 C20 C21 C22 173.9(4) . . . . ?
C20 C21 C22 C23 0.8(8) . . . . ?
C21 C22 C23 C24 -0.7(8) . . . . ?
C21 C22 C23 C26 -179.2(5) . . . . ?
C16 N2 C15 C10 3.2(5) . . . . ?
C27 N2 C15 C10 176.0(4) . . . . ?
C16 N2 C15 C14 -176.7(4) . . . . ?
C27 N2 C15 C14 -3.9(6) . . . . ?
C14 C15 C10 C11 2.2(6) . . . . ?
N2 C15 C10 C11 -177.7(4) . . . . ?
C14 C15 C10 C9 179.4(4) . . . . ?
N2 C15 C10 C9 -0.5(5) . . . . ?
C8 C9 C10 C15 164.7(4) . . . . ?
C16 C9 C10 C15 -2.3(4) . . . . ?
C8 C9 C10 C11 -18.7(8) . . . . ?
C16 C9 C10 C11 174.4(4) . . . . ?
C2 C1 C4 C5 1.6(8) . . . . ?
C1 C4 C5 C6 -0.1(8) . . . . ?
C4 C5 C6 C3 -0.9(7) . . . . ?
C4 C5 C6 N3 178.4(4) . . . . ?
C2 C3 C6 C5 0.4(7) . . . . ?
C7 C3 C6 C5 -178.1(4) . . . . ?
C2 C3 C6 N3 -179.1(4) . . . . ?
C7 C3 C6 N3 2.5(5) . . . . ?
C8 N3 C6 C5 -179.5(4) . . . . ?
C19 N3 C6 C5 15.9(7) . . . . ?
C8 N3 C6 C3 -0.1(5) . . . . ?
C19 N3 C6 C3 -164.7(4) . . . . ?
C8 N3 C19 C18 81.9(5) . . . . ?
C6 N3 C19 C18 -115.0(4) . . . . ?
C16 C17 C18 O2 174.5(4) . . . . ?
N1 C17 C18 O2 -3.0(6) . . . . ?
C16 C17 C18 C19 -4.9(6) . . . . ?
N1 C17 C18 C19 177.6(3) . . . . ?
N3 C19 C18 O2 122.2(4) . . . . ?
N3 C19 C18 C17 -58.4(5) . . . . ?
C15 C10 C11 C12 -1.8(6) . . . . ?
C9 C10 C11 C12 -178.1(4) . . . . ?
C10 C11 C12 C13 0.1(7) . . . . ?
C11 C12 C13 C14 1.2(7) . . . . ?
C12 C13 C14 C15 -0.8(6) . . . . ?
C10 C15 C14 C13 -0.9(6) . . . . ?
N2 C15 C14 C13 179.0(4) . . . . ?
C16 N2 C27 C28 90.6(5) . . . . ?
C15 N2 C27 C28 -80.7(6) . . . . ?
N2 C27 C28 C29 -1.4(11) . . . . ?
C21 C20 C25 C24 -1.0(7) . . . . ?
S1 C20 C25 C24 -174.9(4) . . . . ?
C20 C25 C24 C23 1.1(8) . . . . ?
C22 C23 C24 C25 -0.3(8) . . . . ?
C26 C23 C24 C25 178.3(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C27 H16 N1 0.97 2.24 2.959(5) 130.2 . yes
C27 H16 S1 0.97 2.98 3.758(4) 138.1 . yes
C21 H6 O1 0.93 2.39 3.179(6) 142.6 2_767 yes
N1 H35 O2 0.86 2.49 3.022(4) 121.1 2_666 yes
C27 H16 N1 0.97 2.24 2.959(5) 130.2 . yes
C27 H16 S1 0.97 2.98 3.758(4) 138.1 . yes
C21 H6 O1 0.93 2.39 3.179(6) 142.6 2_767 yes
N1 H35 O2 0.86 2.49 3.022(4) 121.1 2_666 yes
N1 H35 O2 0.86 2.49 3.022(4) 121.1 2_666 yes
C21 H6 O1 0.93 2.39 3.179(6) 142.6 2_767 yes
C27 H16 S1 0.97 2.98 3.758(4) 138.1 . yes
C27 H16 N1 0.97 2.24 2.959(5) 130.2 . yes

_refine_diff_density_max         0.354
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.061

