# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_aag-252_mo
_database_code_depnum_ccdc_archive 'CCDC 1988031'
loop_
_audit_author_name
_audit_author_address
'Aijaz Dar'
;University of Kashmir
India
;
_audit_update_record             
;
2020-03-04 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;
_audit_creation_date             2018-12-12
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H6 N O3 S, C13 H15 N2, H2 O'
_chemical_formula_sum            'C19 H23 N3 O4 S'
_chemical_formula_weight         389.46
_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 0.0033 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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   14.3462(9)
_cell_length_b                   8.6625(4)
_cell_length_c                   15.5482(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.643(5)
_cell_angle_gamma                90
_cell_volume                     1877.72(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4771
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.1750
_cell_measurement_theta_min      1.8070
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7680
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.696
_diffrn_ambient_temperature      150.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00  36.00  360
  2  ω    -70.00 -27.00   0.50    8.00    --  -20.00 -72.00 -36.00   86
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0239359000
_diffrn_orient_matrix_UB_12      -0.0719245000
_diffrn_orient_matrix_UB_13      -0.0013996000
_diffrn_orient_matrix_UB_21      -0.0031889000
_diffrn_orient_matrix_UB_22      0.0104472000
_diffrn_orient_matrix_UB_23      0.0444748000
_diffrn_orient_matrix_UB_31      -0.0447663000
_diffrn_orient_matrix_UB_32      0.0377082000
_diffrn_orient_matrix_UB_33      -0.0149975000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2668
_reflns_number_total             3255
_reflns_odcompleteness_completeness 86.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.07
_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       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.041
_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)+(0.0568P)²+2.1517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1425
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O4(H4A,H4B)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1A), C4(H4), C17(H17), C18(H18), C5(H5), C16(H16), C13(H13),
 C15(H15), C10(H10), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_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
S01 S 1.12260(5) -0.25811(8) 0.85861(5) 0.0296(2) Uani 1 1 d . . . . .
O2 O 1.13218(14) -0.2898(2) 0.76859(13) 0.0341(5) Uani 1 1 d . . . . .
O1 O 1.03590(17) -0.3242(2) 0.87599(15) 0.0463(6) Uani 1 1 d . . . . .
N3 N 1.25549(18) -0.0114(3) 0.81136(18) 0.0336(6) Uani 1 1 d . . . . .
N1 N 0.60391(15) 0.0494(2) 0.90301(14) 0.0239(5) Uani 1 1 d . . . . .
N2 N 1.00205(16) 0.2850(3) 0.49618(15) 0.0264(5) Uani 1 1 d . . . . .
O3 O 1.20822(18) -0.2977(3) 0.92500(16) 0.0541(7) Uani 1 1 d . . . . .
C19 C 1.17711(19) 0.0442(3) 0.83896(16) 0.0254(6) Uani 1 1 d . . . . .
O4 O 0.6135(3) -0.0133(4) 0.55863(19) 0.0886(10) Uani 1 1 d . . . . .
H4A H 0.562087 0.039366 0.545929 0.133 Uiso 1 1 d G . . . .
H4B H 0.618875 -0.050036 0.509328 0.133 Uiso 1 1 d G . . . .
C3 C 0.72291(19) -0.0747(3) 0.80617(18) 0.0245(6) Uani 1 1 d . . . . .
C9 C 0.92180(19) 0.0627(3) 0.58834(17) 0.0253(6) Uani 1 1 d . . . . .
C2 C 0.7544(2) -0.0512(4) 0.89603(19) 0.0391(8) Uani 1 1 d . . . . .
H2 H 0.818116 -0.078521 0.925419 0.047 Uiso 1 1 calc R . . . .
C1 C 0.6939(2) 0.0118(4) 0.94321(19) 0.0387(8) Uani 1 1 d . . . . .
H1A H 0.716343 0.028771 1.005007 0.046 Uiso 1 1 calc R . . . .
C8 C 0.8815(2) -0.0612(3) 0.63677(18) 0.0283(6) Uani 1 1 d . . . . .
H8A H 0.935001 -0.125427 0.670224 0.034 Uiso 1 1 calc R . . . .
H8B H 0.839192 -0.128716 0.592910 0.034 Uiso 1 1 calc R . . . .
C7 C 0.8245(2) 0.0012(3) 0.70106(19) 0.0289(6) Uani 1 1 d . . . . .
H7A H 0.769131 0.061959 0.667893 0.035 Uiso 1 1 calc R . . . .
H7B H 0.865769 0.070539 0.744547 0.035 Uiso 1 1 calc R . . . .
C6 C 0.7883(2) -0.1320(3) 0.75006(19) 0.0303(7) Uani 1 1 d . . . . .
H6A H 0.753335 -0.207468 0.706344 0.036 Uiso 1 1 calc R . . . .
H6B H 0.843900 -0.185602 0.788232 0.036 Uiso 1 1 calc R . . . .
C4 C 0.6288(2) -0.0369(3) 0.76675(18) 0.0317(7) Uani 1 1 d . . . . .
H4 H 0.604218 -0.053861 0.705193 0.038 Uiso 1 1 calc R . . . .
C17 C 1.0889(2) 0.2620(3) 0.87753(19) 0.0362(7) Uani 1 1 d . . . . .
H17 H 1.081620 0.370549 0.881715 0.043 Uiso 1 1 calc R . . . .
C18 C 1.1645(2) 0.2040(3) 0.84733(18) 0.0319(7) Uani 1 1 d . . . . .
H18 H 1.209154 0.273320 0.831784 0.038 Uiso 1 1 calc R . . . .
C5 C 0.57065(19) 0.0254(3) 0.81695(18) 0.0302(6) Uani 1 1 d . . . . .
H5 H 0.506131 0.051397 0.789612 0.036 Uiso 1 1 calc R . . . .
C16 C 1.0230(2) 0.1642(4) 0.9020(2) 0.0379(7) Uani 1 1 d . . . . .
H16 H 0.971054 0.204637 0.923160 0.046 Uiso 1 1 calc R . . . .
C14 C 1.11013(18) -0.0542(3) 0.86391(16) 0.0237(6) Uani 1 1 d . . . . .
C13 C 1.0048(3) 0.1384(4) 0.6254(2) 0.0546(10) Uani 1 1 d . . . . .
H13 H 1.037063 0.116750 0.684930 0.066 Uiso 1 1 calc R . . . .
C15 C 1.0345(2) 0.0065(3) 0.89489(19) 0.0319(7) Uani 1 1 d . . . . .
H15 H 0.989922 -0.061557 0.911522 0.038 Uiso 1 1 calc R . . . .
C10 C 0.8779(2) 0.1039(4) 0.5028(2) 0.0515(10) Uani 1 1 d . . . . .
H10 H 0.819265 0.056704 0.473438 0.062 Uiso 1 1 calc R . . . .
C11 C 0.9203(2) 0.2151(4) 0.4598(2) 0.0536(10) Uani 1 1 d . . . . .
H11 H 0.888669 0.242400 0.400987 0.064 Uiso 1 1 calc R . . . .
C12 C 1.0428(3) 0.2460(4) 0.5778(2) 0.0525(10) Uani 1 1 d . . . . .
H12 H 1.101530 0.294386 0.605738 0.063 Uiso 1 1 calc R . . . .
H1 H 0.563(2) 0.107(4) 0.939(2) 0.056(10) Uiso 1 1 d . . . . .
H3A H 1.284(2) 0.056(4) 0.784(2) 0.048(10) Uiso 1 1 d . . . . .
H3B H 1.248(2) -0.104(4) 0.790(2) 0.044(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S01 O2 1.464(2) . ?
S01 O1 1.451(2) . ?
S01 O3 1.447(2) . ?
S01 C14 1.780(3) . ?
N3 C19 1.381(4) . ?
N3 H3A 0.88(4) . ?
N3 H3B 0.87(4) . ?
N1 C1 1.335(4) . ?
N1 C5 1.327(3) . ?
N1 H1 1.04(4) . ?
N2 C11 1.323(4) . ?
N2 C12 1.311(4) . ?
C19 C18 1.406(4) . ?
C19 C14 1.405(4) . ?
O4 H4A 0.8503 . ?
O4 H4B 0.8500 . ?
C3 C2 1.378(4) . ?
C3 C6 1.508(4) . ?
C3 C4 1.384(4) . ?
C9 C8 1.503(4) . ?
C9 C13 1.363(4) . ?
C9 C10 1.377(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.375(4) . ?
C1 H1A 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.532(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.539(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C5 1.379(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(4) . ?
C17 C16 1.387(4) . ?
C18 H18 0.9500 . ?
C5 H5 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.383(4) . ?
C14 C15 1.390(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.379(4) . ?
C15 H15 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.392(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?

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 S01 C14 105.27(12) . . ?
O1 S01 O2 112.45(13) . . ?
O1 S01 C14 106.44(13) . . ?
O3 S01 O2 112.47(14) . . ?
O3 S01 O1 113.24(15) . . ?
O3 S01 C14 106.24(13) . . ?
C19 N3 H3A 115(2) . . ?
C19 N3 H3B 114(2) . . ?
H3A N3 H3B 117(3) . . ?
C1 N1 H1 118.3(18) . . ?
C5 N1 C1 120.8(2) . . ?
C5 N1 H1 120.7(18) . . ?
C12 N2 C11 116.4(3) . . ?
N3 C19 C18 120.2(3) . . ?
N3 C19 C14 122.3(3) . . ?
C14 C19 C18 117.4(3) . . ?
H4A O4 H4B 104.4 . . ?
C2 C3 C6 122.3(3) . . ?
C2 C3 C4 117.8(2) . . ?
C4 C3 C6 119.8(2) . . ?
C13 C9 C8 122.2(3) . . ?
C13 C9 C10 116.0(3) . . ?
C10 C9 C8 121.8(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 C3 120.1(3) . . ?
C1 C2 H2 119.9 . . ?
N1 C1 C2 120.6(3) . . ?
N1 C1 H1A 119.7 . . ?
C2 C1 H1A 119.7 . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C9 C8 C7 113.7(2) . . ?
H8A C8 H8B 107.7 . . ?
C7 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 C6 110.6(2) . . ?
H7A C7 H7B 108.1 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C3 C6 C7 111.6(2) . . ?
C3 C6 H6A 109.3 . . ?
C3 C6 H6B 109.3 . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C18 C17 H17 119.5 . . ?
C18 C17 C16 120.9(3) . . ?
C16 C17 H17 119.5 . . ?
C19 C18 H18 119.3 . . ?
C17 C18 C19 121.4(3) . . ?
C17 C18 H18 119.3 . . ?
N1 C5 C4 120.7(3) . . ?
N1 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C17 C16 H16 120.7 . . ?
C15 C16 C17 118.6(3) . . ?
C15 C16 H16 120.7 . . ?
C19 C14 S01 120.4(2) . . ?
C15 C14 S01 119.1(2) . . ?
C15 C14 C19 120.4(3) . . ?
C9 C13 H13 119.5 . . ?
C9 C13 C12 120.9(3) . . ?
C12 C13 H13 119.5 . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
N2 C11 C10 123.7(3) . . ?
N2 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
N2 C12 C13 123.5(3) . . ?
N2 C12 H12 118.2 . . ?
C13 C12 H12 118.2 . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.149
_oxdiff_exptl_absorpt_empirical_full_min 0.805
####################################################################### 
# 
# 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_aag-317_mo
_database_code_depnum_ccdc_archive 'CCDC 1988032'
loop_
_audit_author_name
_audit_author_address
'Aijaz Dar'
;University of Kashmir
India
;
_audit_update_record             
;
2020-03-04 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H34 N4 O11 S2'
_chemical_formula_weight         702.74

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   10.7014(3)
_cell_length_b                   16.4238(2)
_cell_length_c                   17.7316(4)
_cell_angle_alpha                90
_cell_angle_beta                 84.6600(10)
_cell_angle_gamma                90
_cell_volume                     3102.94(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3255
_cell_measurement_theta_min      1.8070
_cell_measurement_theta_max      30.1750

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.242
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22453
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.472
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2740
_reflns_number_gt                2494
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²+2.7121P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2740
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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 0.26970(4) 0.54744(3) 0.95445(2) 0.02547(15) Uani 1 1 d . . . . .
O1 O 0.36001(12) 0.78383(8) 0.70208(6) 0.0292(3) Uani 1 1 d . . . . .
O6 O 0.500000 0.90235(10) 0.750000 0.0301(4) Uani 1 2 d S T P . .
O5 O 0.44001(15) 0.97651(8) 0.87928(7) 0.0331(3) Uani 1 1 d . . . . .
O2 O 0.24479(13) 0.59701(8) 1.02232(7) 0.0370(3) Uani 1 1 d . . . . .
O3 O 0.16313(13) 0.49729(8) 0.93975(7) 0.0398(3) Uani 1 1 d . . . . .
N2 N 0.35942(12) 0.62481(8) 0.66808(7) 0.0221(3) Uani 1 1 d . . . . .
N1 N 0.41380(13) 0.72181(8) 0.53921(8) 0.0234(3) Uani 1 1 d . . . . .
O4 O 0.38464(13) 0.50172(9) 0.95364(8) 0.0424(4) Uani 1 1 d . . . . .
C5 C 0.31500(14) 0.58870(10) 0.80196(9) 0.0200(3) Uani 1 1 d . . . . .
C16 C 0.500000 0.77237(14) 0.250000 0.0219(5) Uani 1 2 d S T P . .
C3 C 0.29725(15) 0.69866(10) 0.89296(9) 0.0237(4) Uani 1 1 d . . . . .
C12 C 0.45560(14) 0.78661(10) 0.39592(8) 0.0208(3) Uani 1 1 d . . . . .
C4 C 0.29457(14) 0.61704(10) 0.87793(9) 0.0207(3) Uani 1 1 d . . . . .
C6 C 0.33786(14) 0.64648(10) 0.74260(8) 0.0192(3) Uani 1 1 d . . . . .
C15 C 0.48074(16) 0.82655(10) 0.31979(8) 0.0229(4) Uani 1 1 d . . . . .
C1 C 0.33963(15) 0.73111(10) 0.76065(9) 0.0220(4) Uani 1 1 d . . . . .
C2 C 0.31948(16) 0.75609(10) 0.83453(9) 0.0243(4) Uani 1 1 d . . . . .
C9 C 0.35680(16) 0.54685(10) 0.65115(10) 0.0259(4) Uani 1 1 d . . . . .
C11 C 0.41003(16) 0.83446(11) 0.45761(9) 0.0265(4) Uani 1 1 d . . . . .
C13 C 0.47776(16) 0.70494(11) 0.40964(9) 0.0265(4) Uani 1 1 d . . . . .
C8 C 0.33302(17) 0.48536(11) 0.70551(10) 0.0283(4) Uani 1 1 d . . . . .
C7 C 0.31310(16) 0.50530(11) 0.78020(10) 0.0260(4) Uani 1 1 d . . . . .
C10 C 0.38974(17) 0.80098(11) 0.52830(9) 0.0275(4) Uani 1 1 d . . . . .
C14 C 0.45709(16) 0.67382(11) 0.48184(10) 0.0266(4) Uani 1 1 d . . . . .
H3 H 0.2854(16) 0.7184(11) 0.9454(10) 0.021(4) Uiso 1 1 d . . . . .
H15B H 0.4091(18) 0.8653(12) 0.3143(11) 0.032(5) Uiso 1 1 d . . . . .
H2 H 0.3177(17) 0.8123(12) 0.8445(10) 0.027(5) Uiso 1 1 d . . . . .
H8 H 0.3304(19) 0.4294(13) 0.6887(11) 0.038(5) Uiso 1 1 d . . . . .
H15A H 0.5570(18) 0.8601(12) 0.3212(10) 0.030(5) Uiso 1 1 d . . . . .
H9 H 0.3762(17) 0.5371(11) 0.5991(12) 0.027(5) Uiso 1 1 d . . . . .
H10 H 0.3581(19) 0.8316(13) 0.5718(12) 0.038(5) Uiso 1 1 d . . . . .
H11 H 0.3928(17) 0.8907(13) 0.4520(11) 0.030(5) Uiso 1 1 d . . . . .
H7 H 0.2982(17) 0.4659(12) 0.8157(11) 0.025(5) Uiso 1 1 d . . . . .
H1N H 0.3983(19) 0.6996(13) 0.5878(13) 0.041(6) Uiso 1 1 d . . . . .
H13 H 0.5041(19) 0.6699(13) 0.3699(12) 0.041(6) Uiso 1 1 d . . . . .
H14 H 0.4722(17) 0.6201(13) 0.4918(10) 0.028(5) Uiso 1 1 d . . . . .
H6A H 0.523(2) 0.9349(16) 0.7068(14) 0.067(8) Uiso 1 1 d . . . . .
H5A H 0.391(2) 0.9512(14) 0.9101(14) 0.047(7) Uiso 1 1 d . . . . .
H1A H 0.395(2) 0.8277(15) 0.7194(13) 0.046(6) Uiso 1 1 d . . . . .
H5B H 0.502(2) 0.9836(15) 0.9000(14) 0.047(7) Uiso 1 1 d . . . . .
H16A H 0.5714(16) 0.7384(11) 0.2526(10) 0.022(4) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O4 1.4400(14) . ?
S1 O3 1.4499(13) . ?
S1 O2 1.4569(13) . ?
S1 C4 1.7752(16) . ?
O1 C1 1.354(2) . ?
O1 H1A 0.88(3) . ?
O6 H6A 0.95(3) . ?
O5 H5A 0.83(3) . ?
O5 H5B 0.80(3) . ?
N2 C9 1.316(2) . ?
N2 C6 1.367(2) . ?
N1 C14 1.335(2) . ?
N1 C10 1.343(2) . ?
N1 H1N 0.94(2) . ?
C5 C6 1.421(2) . ?
C5 C4 1.423(2) . ?
C5 C7 1.424(2) . ?
C16 C15 1.523(2) . ?
C16 C15 1.523(2) 2_655 ?
C16 H16A 0.952(17) . ?
C16 H16A 0.952(17) 2_655 ?
C3 C4 1.368(2) . ?
C3 C2 1.405(2) . ?
C3 H3 0.982(18) . ?
C12 C13 1.388(2) . ?
C12 C11 1.397(2) . ?
C12 C15 1.502(2) . ?
C6 C1 1.427(2) . ?
C15 H15B 1.01(2) . ?
C15 H15A 0.99(2) . ?
C1 C2 1.371(2) . ?
C2 H2 0.94(2) . ?
C9 C8 1.403(2) . ?
C9 H9 0.94(2) . ?
C11 C10 1.367(2) . ?
C11 H11 0.95(2) . ?
C13 C14 1.377(2) . ?
C13 H13 0.93(2) . ?
C8 C7 1.362(2) . ?
C8 H8 0.97(2) . ?
C7 H7 0.906(19) . ?
C10 H10 0.96(2) . ?
C14 H14 0.92(2) . ?

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 112.79(9) . . ?
O4 S1 O2 112.96(9) . . ?
O3 S1 O2 112.31(8) . . ?
O4 S1 C4 105.12(7) . . ?
O3 S1 C4 107.03(8) . . ?
O2 S1 C4 105.92(8) . . ?
C1 O1 H1A 107.4(15) . . ?
H5A O5 H5B 106(2) . . ?
C9 N2 C6 117.93(14) . . ?
C14 N1 C10 121.28(15) . . ?
C14 N1 H1N 119.3(13) . . ?
C10 N1 H1N 119.4(13) . . ?
C6 C5 C4 118.90(14) . . ?
C6 C5 C7 116.59(14) . . ?
C4 C5 C7 124.51(15) . . ?
C15 C16 C15 108.47(19) . 2_655 ?
C15 C16 H16A 110.6(11) . . ?
C15 C16 H16A 109.5(11) 2_655 . ?
C15 C16 H16A 109.5(11) . 2_655 ?
C15 C16 H16A 110.6(11) 2_655 2_655 ?
H16A C16 H16A 108(2) . 2_655 ?
C4 C3 C2 121.31(15) . . ?
C4 C3 H3 120.4(11) . . ?
C2 C3 H3 118.3(11) . . ?
C13 C12 C11 117.35(14) . . ?
C13 C12 C15 124.08(14) . . ?
C11 C12 C15 118.55(14) . . ?
C3 C4 C5 120.07(14) . . ?
C3 C4 S1 119.12(12) . . ?
C5 C4 S1 120.79(12) . . ?
N2 C6 C5 122.94(14) . . ?
N2 C6 C1 117.76(14) . . ?
C5 C6 C1 119.30(14) . . ?
C12 C15 C16 118.32(14) . . ?
C12 C15 H15B 106.8(11) . . ?
C16 C15 H15B 109.7(11) . . ?
C12 C15 H15A 107.5(11) . . ?
C16 C15 H15A 107.3(11) . . ?
H15B C15 H15A 106.7(15) . . ?
O1 C1 C2 122.79(15) . . ?
O1 C1 C6 117.09(14) . . ?
C2 C1 C6 120.11(15) . . ?
C1 C2 C3 120.31(15) . . ?
C1 C2 H2 118.1(11) . . ?
C3 C2 H2 121.5(11) . . ?
N2 C9 C8 123.38(16) . . ?
N2 C9 H9 112.5(11) . . ?
C8 C9 H9 124.1(11) . . ?
C10 C11 C12 120.36(16) . . ?
C10 C11 H11 118.2(11) . . ?
C12 C11 H11 121.5(11) . . ?
C14 C13 C12 120.42(16) . . ?
C14 C13 H13 119.0(13) . . ?
C12 C13 H13 120.6(13) . . ?
C7 C8 C9 119.80(16) . . ?
C7 C8 H8 121.4(12) . . ?
C9 C8 H8 118.8(12) . . ?
C8 C7 C5 119.34(16) . . ?
C8 C7 H7 120.3(12) . . ?
C5 C7 H7 120.4(12) . . ?
N1 C10 C11 120.34(16) . . ?
N1 C10 H10 116.8(12) . . ?
C11 C10 H10 122.8(12) . . ?
N1 C14 C13 120.23(16) . . ?
N1 C14 H14 118.4(12) . . ?
C13 C14 H14 121.3(12) . . ?

_refine_diff_density_max         0.241
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_AI65
_database_code_depnum_ccdc_archive 'CCDC 1988033'
loop_
_audit_author_name
_audit_author_address
'Aijaz Dar'
;University of Kashmir
India
;
_audit_update_record             
;
2020-03-04 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H25 N3 O5 S'
_chemical_formula_weight         455.52

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.3522(3)
_cell_length_b                   8.8174(4)
_cell_length_c                   32.2124(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.683(4)
_cell_angle_gamma                90
_cell_volume                     2077.98(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3672
_cell_measurement_theta_min      1.8070
_cell_measurement_theta_max      30.1750

_exptl_crystal_description       block
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.041
_exptl_absorpt_coefficient_mu    0.199
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18929
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_av_R_equivalents  0.1064
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.396
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3672
_reflns_number_gt                2655
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0535P)²+1.6301P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3672
_refine_ls_number_parameters     306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1496
_refine_ls_wR_factor_gt          0.1234
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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 0.88034(10) 0.50962(9) 0.83064(2) 0.0227(2) Uani 1 1 d . . . . .
O4 O 1.0342(3) 0.8598(2) 0.95437(6) 0.0279(5) Uani 1 1 d . . . . .
H1 H 1.077162 0.775459 0.962536 0.042 Uiso 1 1 calc R U . . .
O2 O 0.6998(3) 0.4726(2) 0.81096(7) 0.0291(5) Uani 1 1 d . . . . .
O1 O 1.0128(3) 0.5222(2) 0.79920(7) 0.0277(5) Uani 1 1 d . . . . .
O3 O 0.9457(3) 0.4084(2) 0.86420(7) 0.0301(6) Uani 1 1 d . . . . .
O5 O 0.3795(4) 0.4865(3) 0.85547(9) 0.0454(7) Uani 1 1 d G . . . .
H5B H 0.286578 0.481499 0.837575 0.068 Uiso 1 1 d G U . . .
N3 N 0.1893(3) -0.0849(3) 0.48293(8) 0.0278(6) Uani 1 1 d . . . . .
N2 N 0.8618(3) 0.5125(3) 0.71860(9) 0.0261(6) Uani 1 1 d . . . . .
N1 N 0.8978(4) 1.1135(3) 0.91484(9) 0.0301(7) Uani 1 1 d . . . . .
H1A H 0.912608 1.185209 0.897397 0.036 Uiso 1 1 d R U . . .
C14 C 0.7167(4) 0.3585(4) 0.66572(10) 0.0244(7) Uani 1 1 d . . . . .
H14 H 0.673890 0.261407 0.656414 0.029 Uiso 1 1 calc R U . . .
C13 C 0.6923(4) 0.4826(3) 0.63931(10) 0.0216(7) Uani 1 1 d . . . . .
C8 C 0.7959(4) 0.8208(3) 0.83092(9) 0.0189(7) Uani 1 1 d . . . . .
C7 C 0.7134(4) 0.8143(4) 0.78925(9) 0.0243(7) Uani 1 1 d . . . . .
H7 H 0.705764 0.719780 0.775025 0.029 Uiso 1 1 calc R U . . .
C2 C 0.8891(4) 0.9761(3) 0.89370(10) 0.0224(7) Uani 1 1 d . . . . .
C17 C 0.5290(4) 0.3158(3) 0.58187(9) 0.0223(7) Uani 1 1 d . . . . .
H17A H 0.439378 0.280867 0.600799 0.027 Uiso 1 1 calc R U . . .
H17B H 0.631079 0.242161 0.583498 0.027 Uiso 1 1 calc R U . . .
C1 C 0.9557(4) 0.8470(3) 0.91408(9) 0.0198(7) Uani 1 1 d . . . . .
C16 C 0.6011(4) 0.4710(3) 0.59566(9) 0.0248(7) Uani 1 1 d . . . . .
H16A H 0.689635 0.503917 0.576236 0.030 Uiso 1 1 calc R U . . .
H16B H 0.497762 0.543476 0.592769 0.030 Uiso 1 1 calc R U . . .
C5 C 0.6518(4) 1.0820(4) 0.78995(10) 0.0274(8) Uani 1 1 d . . . . .
H5 H 0.602952 1.169976 0.775933 0.033 Uiso 1 1 calc R U . . .
C15 C 0.8022(4) 0.3754(4) 0.70515(10) 0.0252(7) Uani 1 1 d . . . . .
H15 H 0.819547 0.289884 0.723062 0.030 Uiso 1 1 calc R U . . .
C6 C 0.6445(4) 0.9417(4) 0.76917(10) 0.0273(7) Uani 1 1 d . . . . .
H6 H 0.591635 0.935295 0.741100 0.033 Uiso 1 1 calc R U . . .
C4 C 0.7285(4) 1.0924(4) 0.83007(10) 0.0253(7) Uani 1 1 d . . . . .
H4 H 0.730988 1.187954 0.843726 0.030 Uiso 1 1 calc R U . . .
C12 C 0.7561(4) 0.6228(4) 0.65461(10) 0.0261(7) Uani 1 1 d . . . . .
H12 H 0.740805 0.710433 0.637454 0.031 Uiso 1 1 calc R U . . .
C21 C 0.2586(4) -0.0811(4) 0.52241(10) 0.0283(8) Uani 1 1 d . . . . .
H21 H 0.252185 -0.171313 0.538334 0.034 Uiso 1 1 calc R U . . .
C10 C 0.9446(4) 0.7076(3) 0.89361(9) 0.0205(7) Uani 1 1 d . . . . .
H10 H 0.990646 0.619995 0.908277 0.025 Uiso 1 1 calc R U . . .
C3 C 0.8048(4) 0.9642(3) 0.85204(9) 0.0214(7) Uani 1 1 d . . . . .
C11 C 0.8410(4) 0.6344(4) 0.69436(10) 0.0258(7) Uani 1 1 d . . . . .
H11 H 0.885090 0.729993 0.704599 0.031 Uiso 1 1 calc R U . . .
C19 C 0.3523(4) 0.1782(4) 0.52000(10) 0.0248(7) Uani 1 1 d . . . . .
C18 C 0.4382(4) 0.3221(3) 0.53746(10) 0.0259(7) Uani 1 1 d . . . . .
H18A H 0.342459 0.401459 0.536146 0.031 Uiso 1 1 calc R U . . .
H18B H 0.530902 0.354866 0.519043 0.031 Uiso 1 1 calc R U . . .
C20 C 0.3404(4) 0.0457(4) 0.54241(10) 0.0270(7) Uani 1 1 d . . . . .
H20 H 0.387030 0.040827 0.570957 0.032 Uiso 1 1 calc R U . . .
C23 C 0.2803(4) 0.1754(4) 0.47867(10) 0.0307(8) Uani 1 1 d . . . . .
H23 H 0.284002 0.264295 0.462095 0.037 Uiso 1 1 calc R U . . .
C9 C 0.8702(4) 0.6918(3) 0.85339(9) 0.0190(7) Uani 1 1 d . . . . .
C22 C 0.2035(4) 0.0451(4) 0.46147(11) 0.0327(8) Uani 1 1 d . . . . .
H22 H 0.157791 0.046607 0.432837 0.039 Uiso 1 1 calc R U . . .
H1C H 0.961(4) 1.112(4) 0.9376(10) 0.022(9) Uiso 1 1 d . . . . .
H5C H 0.493(8) 0.481(6) 0.8408(18) 0.12(2) Uiso 1 1 d . . . . .
H2N H 0.914(5) 0.521(4) 0.7442(12) 0.042(11) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.447(2) . ?
S1 O2 1.450(2) . ?
S1 O1 1.477(2) . ?
S1 C9 1.770(3) . ?
O4 C1 1.372(3) . ?
O4 H1 0.8400 . ?
O5 H5B 0.8502 . ?
O5 H5C 1.00(6) . ?
N3 C21 1.323(4) . ?
N3 C22 1.348(4) . ?
N2 C11 1.328(4) . ?
N2 C15 1.343(4) . ?
N2 H2N 0.88(4) . ?
N1 C2 1.388(4) . ?
N1 H1A 0.8602 . ?
N1 H1C 0.83(3) . ?
C14 C15 1.369(4) . ?
C14 C13 1.387(4) . ?
C14 H14 0.9500 . ?
C13 C12 1.395(4) . ?
C13 C16 1.500(4) . ?
C8 C7 1.419(4) . ?
C8 C9 1.428(4) . ?
C8 C3 1.434(4) . ?
C7 C6 1.368(4) . ?
C7 H7 0.9500 . ?
C2 C1 1.379(4) . ?
C2 C3 1.425(4) . ?
C17 C16 1.518(4) . ?
C17 C18 1.519(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C1 C10 1.394(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C5 C4 1.361(4) . ?
C5 C6 1.405(4) . ?
C5 H5 0.9500 . ?
C15 H15 0.9500 . ?
C6 H6 0.9500 . ?
C4 C3 1.420(4) . ?
C4 H4 0.9500 . ?
C12 C11 1.372(4) . ?
C12 H12 0.9500 . ?
C21 C20 1.396(4) . ?
C21 H21 0.9500 . ?
C10 C9 1.362(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C19 C20 1.381(4) . ?
C19 C23 1.383(4) . ?
C19 C18 1.502(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C20 H20 0.9500 . ?
C23 C22 1.373(4) . ?
C23 H23 0.9500 . ?
C22 H22 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O2 114.18(13) . . ?
O3 S1 O1 111.47(13) . . ?
O2 S1 O1 110.75(13) . . ?
O3 S1 C9 105.96(13) . . ?
O2 S1 C9 108.11(13) . . ?
O1 S1 C9 105.86(13) . . ?
C1 O4 H1 109.5 . . ?
H5B O5 H5C 109.2 . . ?
C21 N3 C22 115.5(3) . . ?
C11 N2 C15 121.6(3) . . ?
C11 N2 H2N 120(2) . . ?
C15 N2 H2N 119(2) . . ?
C2 N1 H1A 108.9 . . ?
C2 N1 H1C 114(2) . . ?
H1A N1 H1C 119.6 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C13 C12 117.6(3) . . ?
C14 C13 C16 122.7(3) . . ?
C12 C13 C16 119.7(3) . . ?
C7 C8 C9 123.6(3) . . ?
C7 C8 C3 118.7(3) . . ?
C9 C8 C3 117.7(3) . . ?
C6 C7 C8 121.2(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C1 C2 N1 119.3(3) . . ?
C1 C2 C3 119.2(3) . . ?
N1 C2 C3 121.4(3) . . ?
C16 C17 C18 110.5(2) . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
O4 C1 C2 118.6(3) . . ?
O4 C1 C10 121.3(3) . . ?
C2 C1 C10 120.1(3) . . ?
C13 C16 C17 116.5(3) . . ?
C13 C16 H16A 108.2 . . ?
C17 C16 H16A 108.2 . . ?
C13 C16 H16B 108.2 . . ?
C17 C16 H16B 108.2 . . ?
H16A C16 H16B 107.3 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
N2 C15 C14 120.2(3) . . ?
N2 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C5 C4 C3 121.7(3) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
N3 C21 C20 124.8(3) . . ?
N3 C21 H21 117.6 . . ?
C20 C21 H21 117.6 . . ?
C9 C10 C1 122.6(3) . . ?
C9 C10 H10 118.7 . . ?
C1 C10 H10 118.7 . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 C8 117.9(3) . . ?
C2 C3 C8 120.4(3) . . ?
N2 C11 C12 120.2(3) . . ?
N2 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C20 C19 C23 116.8(3) . . ?
C20 C19 C18 124.4(3) . . ?
C23 C19 C18 118.8(3) . . ?
C19 C18 C17 116.8(3) . . ?
C19 C18 H18A 108.1 . . ?
C17 C18 H18A 108.1 . . ?
C19 C18 H18B 108.1 . . ?
C17 C18 H18B 108.1 . . ?
H18A C18 H18B 107.3 . . ?
C19 C20 C21 118.9(3) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C22 C23 C19 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C19 C23 H23 119.8 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 S1 117.2(2) . . ?
C8 C9 S1 122.9(2) . . ?
N3 C22 C23 123.7(3) . . ?
N3 C22 H22 118.2 . . ?
C23 C22 H22 118.2 . . ?

_refine_diff_density_max         0.405
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.112

