# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_SMZP2_JBB_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2114797'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2021-10-10 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H22 N6 O7 S'
_chemical_formula_weight         490.49

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'
S S 0.1246 0.1234 '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'

_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                   7.375(2)
_cell_length_b                   12.029(3)
_cell_length_c                   13.589(3)
_cell_angle_alpha                108.408(9)
_cell_angle_beta                 94.844(9)
_cell_angle_gamma                93.191(11)
_cell_volume                     1135.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7745
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      24.51

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_F_000             512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.29
_exptl_absorpt_coefficient_mu    0.197
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28973
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.974
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_full        25.047
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4014
_reflns_number_gt                3091
_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+0.4702P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4014
_refine_ls_number_parameters     310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1378
_refine_ls_wR_factor_gt          0.1263
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
S001 S -0.41449(9) 0.73690(6) 0.12761(5) 0.0507(2) Uani 1 1 d . . . . .
O3 O 0.2700(3) 0.48399(17) 0.33015(13) 0.0618(5) Uani 1 1 d . . . . .
O5 O -0.4709(2) 0.70898(16) 0.01906(13) 0.0588(5) Uani 1 1 d . . . . .
O6 O 0.0760(3) 0.86067(17) 0.01323(15) 0.0647(5) Uani 1 1 d . . . . .
O4 O -0.5492(3) 0.7556(2) 0.19865(15) 0.0709(6) Uani 1 1 d . . . . .
N2 N 0.4066(3) 0.35231(18) 0.20429(15) 0.0511(5) Uani 1 1 d . . . . .
H2N H 0.3923 0.3126 0.1389 0.061 Uiso 1 1 calc R U . . .
N3 N 0.1284(3) 0.40724(18) 0.16379(15) 0.0482(5) Uani 1 1 d . . . . .
H3N H 0.1276 0.3471 0.1088 0.058 Uiso 1 1 calc R U . . .
N4 N -0.2831(3) 0.85930(18) 0.16548(16) 0.0547(6) Uani 1 1 d . . . . .
H4N H -0.3138 0.9172 0.2152 0.066 Uiso 1 1 calc R U . . .
O2 O 1.1659(3) 0.21679(19) 0.35087(16) 0.0761(6) Uani 1 1 d . . . . .
N1 N 1.0617(3) 0.2790(2) 0.40572(18) 0.0600(6) Uani 1 1 d . . . . .
N6 N 0.6547(3) 0.1283(2) 0.50592(17) 0.0621(6) Uani 1 1 d . . . . .
O7 O 0.7554(4) -0.0019(2) 0.36726(17) 0.0946(8) Uani 1 1 d . . . . .
C7 C 0.2682(3) 0.4206(2) 0.24086(18) 0.0449(6) Uani 1 1 d . . . . .
N5 N -0.0978(3) 0.81396(19) 0.02642(16) 0.0594(6) Uani 1 1 d . . . . .
C4 C 0.6873(3) 0.2653(2) 0.20243(18) 0.0459(6) Uani 1 1 d . . . . .
H4 H 0.6569 0.2284 0.1312 0.055 Uiso 1 1 calc R U . . .
C13 C -0.2724(3) 0.6310(2) 0.14361(18) 0.0454(6) Uani 1 1 d . . . . .
O1 O 1.0951(3) 0.3229(3) 0.49951(17) 0.0994(9) Uani 1 1 d . . . . .
C6 C 0.5672(3) 0.3392(2) 0.25967(17) 0.0430(6) Uani 1 1 d . . . . .
C3 C 0.8484(3) 0.2464(2) 0.24916(18) 0.0470(6) Uani 1 1 d . . . . .
H3 H 0.9277 0.1971 0.2103 0.056 Uiso 1 1 calc R U . . .
C11 C -0.2537(3) 0.5317(2) 0.06124(18) 0.0463(6) Uani 1 1 d . . . . .
H11 H -0.3266 0.5162 -0.0017 0.056 Uiso 1 1 calc R U . . .
C8 C -0.0127(3) 0.4798(2) 0.16415(17) 0.0430(6) Uani 1 1 d . . . . .
C14 C -0.1241(4) 0.8752(2) 0.12184(18) 0.0470(6) Uani 1 1 d . . . . .
C1 C 0.8922(3) 0.3014(2) 0.35488(18) 0.0468(6) Uani 1 1 d . . . . .
C15 C 0.0226(4) 0.9586(2) 0.1722(2) 0.0564(7) Uani 1 1 d . . . . .
H15 H 0.0345 1.0108 0.2400 0.068 Uiso 1 1 calc R U . . .
C10 C -0.1281(3) 0.4562(2) 0.07214(18) 0.0471(6) Uani 1 1 d . . . . .
H10 H -0.1194 0.3877 0.0172 0.057 Uiso 1 1 calc R U . . .
C9 C -0.0404(4) 0.5758(2) 0.2488(2) 0.0594(7) Uani 1 1 d . . . . .
H9 H 0.0288 0.5897 0.3127 0.071 Uiso 1 1 calc R U . . .
C16 C 0.1406(4) 0.9466(2) 0.1019(2) 0.0568(7) Uani 1 1 d . . . . .
C2 C 0.7775(4) 0.3754(2) 0.41287(19) 0.0569(7) Uani 1 1 d . . . . .
H2A H 0.8095 0.4128 0.4839 0.068 Uiso 1 1 calc R U . . .
C12 C -0.1694(4) 0.6502(3) 0.2385(2) 0.0614(8) Uani 1 1 d . . . . .
H12 H -0.1880 0.7141 0.2956 0.074 Uiso 1 1 calc R U . . .
C5 C 0.6147(4) 0.3943(2) 0.36563(19) 0.0573(7) Uani 1 1 d . . . . .
H5 H 0.5365 0.4441 0.4049 0.069 Uiso 1 1 calc R U . . .
C20 C 0.6499(5) 0.0729(3) 0.4067(2) 0.0745(9) Uani 1 1 d . . . . .
H20 H 0.5615 0.0903 0.3621 0.089 Uiso 1 1 calc R U . . .
C17 C 0.3216(4) 1.0068(3) 0.1021(3) 0.0828(10) Uani 1 1 d . . . . .
H17A H 0.4101 0.9499 0.0861 0.124 Uiso 1 1 calc R U . . .
H17B H 0.3576 1.0634 0.1698 0.124 Uiso 1 1 calc R U . . .
H17C H 0.3143 1.0462 0.0507 0.124 Uiso 1 1 calc R U . . .
C19 C 0.5274(5) 0.2158(3) 0.5471(3) 0.0869(11) Uani 1 1 d . . . . .
H19A H 0.4493 0.2249 0.4905 0.130 Uiso 1 1 calc R U . . .
H19B H 0.5946 0.2897 0.5855 0.130 Uiso 1 1 calc R U . . .
H19C H 0.4545 0.1903 0.5926 0.130 Uiso 1 1 calc R U . . .
C18 C 0.7875(5) 0.1042(4) 0.5793(3) 0.0968(12) Uani 1 1 d . . . . .
H18A H 0.8133 0.0234 0.5536 0.145 Uiso 1 1 calc R U . . .
H18B H 0.7396 0.1192 0.6454 0.145 Uiso 1 1 calc R U . . .
H18C H 0.8979 0.1541 0.5878 0.145 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
S001 O4 1.4208(19) . ?
S001 O5 1.4246(18) . ?
S001 N4 1.628(2) . ?
S001 C13 1.748(3) . ?
O3 C7 1.211(3) . ?
O6 C16 1.345(3) . ?
O6 N5 1.419(3) . ?
N2 C7 1.373(3) . ?
N2 C6 1.393(3) . ?
N2 H2N 0.8600 . ?
N3 C7 1.371(3) . ?
N3 C8 1.394(3) . ?
N3 H3N 0.8600 . ?
N4 C14 1.388(3) . ?
N4 H4N 0.8600 . ?
O2 N1 1.231(3) . ?
N1 O1 1.213(3) . ?
N1 C1 1.457(3) . ?
N6 C20 1.298(4) . ?
N6 C18 1.445(4) . ?
N6 C19 1.459(4) . ?
O7 C20 1.243(4) . ?
N5 C14 1.310(3) . ?
C4 C3 1.365(3) . ?
C4 C6 1.395(3) . ?
C4 H4 0.9300 . ?
C13 C11 1.378(3) . ?
C13 C12 1.385(4) . ?
C6 C5 1.386(3) . ?
C3 C1 1.380(3) . ?
C3 H3 0.9300 . ?
C11 C10 1.365(3) . ?
C11 H11 0.9300 . ?
C8 C9 1.388(3) . ?
C8 C10 1.392(3) . ?
C14 C15 1.402(4) . ?
C1 C2 1.372(3) . ?
C15 C16 1.326(4) . ?
C15 H15 0.9300 . ?
C10 H10 0.9300 . ?
C9 C12 1.370(4) . ?
C9 H9 0.9300 . ?
C16 C17 1.482(4) . ?
C2 C5 1.377(4) . ?
C2 H2A 0.9300 . ?
C12 H12 0.9300 . ?
C5 H5 0.9300 . ?
C20 H20 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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 S001 O5 119.04(12) . . ?
O4 S001 N4 104.69(12) . . ?
O5 S001 N4 108.22(11) . . ?
O4 S001 C13 111.13(12) . . ?
O5 S001 C13 108.04(11) . . ?
N4 S001 C13 104.72(12) . . ?
C16 O6 N5 108.6(2) . . ?
C7 N2 C6 128.2(2) . . ?
C7 N2 H2N 115.9 . . ?
C6 N2 H2N 115.9 . . ?
C7 N3 C8 127.58(19) . . ?
C7 N3 H3N 116.2 . . ?
C8 N3 H3N 116.2 . . ?
C14 N4 S001 123.53(16) . . ?
C14 N4 H4N 118.2 . . ?
S001 N4 H4N 118.2 . . ?
O1 N1 O2 122.8(2) . . ?
O1 N1 C1 119.0(2) . . ?
O2 N1 C1 118.1(2) . . ?
C20 N6 C18 120.4(3) . . ?
C20 N6 C19 121.7(3) . . ?
C18 N6 C19 117.9(3) . . ?
O3 C7 N3 124.6(2) . . ?
O3 C7 N2 124.0(2) . . ?
N3 C7 N2 111.44(19) . . ?
C14 N5 O6 103.9(2) . . ?
C3 C4 C6 121.1(2) . . ?
C3 C4 H4 119.4 . . ?
C6 C4 H4 119.4 . . ?
C11 C13 C12 119.6(2) . . ?
C11 C13 S001 120.71(19) . . ?
C12 C13 S001 119.61(19) . . ?
C5 C6 N2 124.8(2) . . ?
C5 C6 C4 118.8(2) . . ?
N2 C6 C4 116.4(2) . . ?
C4 C3 C1 119.1(2) . . ?
C4 C3 H3 120.5 . . ?
C1 C3 H3 120.5 . . ?
C10 C11 C13 119.9(2) . . ?
C10 C11 H11 120.1 . . ?
C13 C11 H11 120.1 . . ?
C9 C8 C10 118.5(2) . . ?
C9 C8 N3 124.1(2) . . ?
C10 C8 N3 117.3(2) . . ?
N5 C14 N4 122.6(2) . . ?
N5 C14 C15 112.6(2) . . ?
N4 C14 C15 124.8(2) . . ?
C2 C1 C3 121.0(2) . . ?
C2 C1 N1 119.7(2) . . ?
C3 C1 N1 119.3(2) . . ?
C16 C15 C14 104.7(2) . . ?
C16 C15 H15 127.6 . . ?
C14 C15 H15 127.6 . . ?
C11 C10 C8 121.1(2) . . ?
C11 C10 H10 119.5 . . ?
C8 C10 H10 119.5 . . ?
C12 C9 C8 120.1(2) . . ?
C12 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C15 C16 O6 110.2(2) . . ?
C15 C16 C17 133.6(3) . . ?
O6 C16 C17 116.2(3) . . ?
C1 C2 C5 119.8(2) . . ?
C1 C2 H2A 120.1 . . ?
C5 C2 H2A 120.1 . . ?
C9 C12 C13 120.5(2) . . ?
C9 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C2 C5 C6 120.2(2) . . ?
C2 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
O7 C20 N6 124.5(3) . . ?
O7 C20 H20 117.8 . . ?
N6 C20 H20 117.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C19 H19A 109.5 . . ?
N6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C18 H18A 109.5 . . ?
N6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.211
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.044



####################################################################### 
# 
# 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_SMZUP1
_database_code_depnum_ccdc_archive 'CCDC 2114796'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2021-10-15 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H22 N6 O7 S'
_chemical_formula_weight         490.49

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/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   5.4023(8)
_cell_length_b                   23.533(4)
_cell_length_c                   18.032(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.805(6)
_cell_angle_gamma                90
_cell_volume                     2287.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9621
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      26.43

_exptl_crystal_description       Needle
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    0.196
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58056
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.1054
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.068
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_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             4060
_reflns_number_gt                2826
_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+2.0900P] 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         4060
_refine_ls_number_parameters     322
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_ref         0.1931
_refine_ls_wR_factor_gt          0.1737
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.18761(17) 0.80227(4) 0.11112(6) 0.0629(3) Uani 1 1 d . . . . .
O6 O -0.1629(6) 0.9371(2) -0.0619(3) 0.165(2) Uani 1 1 d . . . . .
O5 O 0.4175(4) 0.80324(11) 0.07669(16) 0.0729(8) Uani 1 1 d . . . . .
O3 O -0.1875(5) 0.98417(12) 0.38066(17) 0.0791(8) Uani 1 1 d . . . . .
O2 O -0.3592(10) 1.23997(18) 0.6180(3) 0.162(2) Uani 1 1 d . . . . .
O4 O 0.1040(5) 0.75114(11) 0.14366(18) 0.0827(9) Uani 1 1 d . . . . .
O1 O -0.5810(7) 1.17014(16) 0.6458(2) 0.1085(12) Uani 1 1 d . . . . .
N5 N -0.2293(7) 0.8911(3) -0.0178(3) 0.143(2) Uani 1 1 d . . . . .
N3 N 0.1715(7) 0.99477(15) 0.3207(2) 0.0690(10) Uani 1 1 d . . . . .
N2 N 0.0660(7) 1.06099(15) 0.4049(2) 0.0687(9) Uani 1 1 d . . . . .
N1 N -0.4217(8) 1.19078(17) 0.6102(2) 0.0877(11) Uani 1 1 d . . . . .
N4 N -0.0298(6) 0.81789(16) 0.0462(2) 0.0690(10) Uani 1 1 d . . . . .
C13 C 0.1888(6) 0.85740(14) 0.1764(2) 0.0538(9) Uani 1 1 d . . . . .
C12 C 0.0073(7) 0.85931(16) 0.2272(2) 0.0636(10) Uani 1 1 d . . . . .
H12 H -0.1084 0.8301 0.2281 0.076 Uiso 1 1 calc R U . . .
C8 C 0.1697(7) 0.94769(15) 0.2747(2) 0.0563(9) Uani 1 1 d . . . . .
C2 C -0.3779(7) 1.10185(17) 0.5430(2) 0.0667(10) Uani 1 1 d . . . . .
H2 H -0.5096 1.0870 0.5675 0.080 Uiso 1 1 calc R U . . .
C6 C -0.0642(7) 1.09107(15) 0.4563(2) 0.0592(9) Uani 1 1 d . . . . .
C5 C -0.2624(7) 1.06928(17) 0.4922(2) 0.0645(10) Uani 1 1 d . . . . .
H5 H -0.3174 1.0325 0.4819 0.077 Uiso 1 1 calc R U . . .
C11 C 0.3636(6) 0.90041(16) 0.1754(2) 0.0638(10) Uani 1 1 d . . . . .
H11 H 0.4869 0.8994 0.1418 0.077 Uiso 1 1 calc R U . . .
C9 C -0.0038(7) 0.90379(16) 0.2761(2) 0.0613(10) Uani 1 1 d . . . . .
H9 H -0.1263 0.9047 0.3099 0.074 Uiso 1 1 calc R U . . .
C7 C -0.0015(7) 1.01064(16) 0.3693(2) 0.0626(10) Uani 1 1 d . . . . .
C4 C 0.0180(8) 1.14644(16) 0.4723(2) 0.0682(10) Uani 1 1 d . . . . .
H4 H 0.1521 1.1612 0.4489 0.082 Uiso 1 1 calc R U . . .
C14 C -0.0230(7) 0.8670(2) 0.0039(2) 0.0723(11) Uani 1 1 d . . . . .
C1 C -0.2973(7) 1.15660(17) 0.5573(2) 0.0648(10) Uani 1 1 d . . . . .
C10 C 0.3524(7) 0.94470(16) 0.2249(2) 0.0653(10) Uani 1 1 d . . . . .
H10 H 0.4710 0.9733 0.2248 0.078 Uiso 1 1 calc R U . . .
C3 C -0.1001(8) 1.17897(17) 0.5229(2) 0.0712(11) Uani 1 1 d . . . . .
H3 H -0.0465 1.2158 0.5336 0.085 Uiso 1 1 calc R U . . .
C15 C 0.1783(7) 0.8967(2) -0.0220(3) 0.0815(13) Uani 1 1 d . . . . .
H15 H 0.3457 0.8883 -0.0128 0.098 Uiso 1 1 calc R U . . .
C16 C 0.0813(8) 0.9391(3) -0.0623(3) 0.1034(18) Uani 1 1 d . . . . .
C17 C 0.1858(11) 0.9858(3) -0.1065(4) 0.149(3) Uani 1 1 d . . . . .
H17A H 0.1724 0.9759 -0.1583 0.224 Uiso 1 1 calc R U . . .
H17B H 0.3572 0.9914 -0.0906 0.224 Uiso 1 1 calc R U . . .
H17C H 0.0952 1.0202 -0.0992 0.224 Uiso 1 1 calc R U . . .
O7 O 0.4377(9) 0.09781(17) 0.3067(3) 0.1456(18) Uani 1 1 d . . . . .
N6 N 0.6504(9) 0.16041(16) 0.2451(3) 0.1049(15) Uani 1 1 d D . . . .
C19 C 0.549(3) 0.1729(9) 0.1783(5) 0.406(14) Uani 1 1 d D . . . .
H19A H 0.4219 0.1456 0.1645 0.609 Uiso 1 1 calc R U . . .
H19B H 0.6737 0.1720 0.1429 0.609 Uiso 1 1 calc R U . . .
H19C H 0.4769 0.2102 0.1791 0.609 Uiso 1 1 calc R U . . .
C20 C 0.5627(13) 0.1331(3) 0.2978(6) 0.165(3) Uani 1 1 d . . . . .
H20 H 0.6243 0.1478 0.3433 0.198 Uiso 1 1 calc R U . . .
C18 C 0.8616(15) 0.1976(4) 0.2671(6) 0.210(5) Uani 1 1 d . . . . .
H18A H 0.8590 0.2066 0.3190 0.315 Uiso 1 1 calc R U . . .
H18B H 0.8499 0.2320 0.2384 0.315 Uiso 1 1 calc R U . . .
H18C H 1.0138 0.1784 0.2584 0.315 Uiso 1 1 calc R U . . .
H2N H 0.180(8) 1.0781(18) 0.389(2) 0.071(13) Uiso 1 1 d . . . . .
H3N H 0.277(8) 1.0162(18) 0.315(2) 0.076(14) Uiso 1 1 d . . . . .
H4N H -0.172(8) 0.8063(17) 0.057(2) 0.077(13) 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 1.425(3) . ?
S1 O5 1.425(3) . ?
S1 N4 1.645(4) . ?
S1 C13 1.751(4) . ?
O6 C16 1.321(5) . ?
O6 N5 1.404(6) . ?
O3 C7 1.211(4) . ?
O2 N1 1.212(5) . ?
O1 N1 1.209(5) . ?
N5 C14 1.288(5) . ?
N3 C7 1.375(5) . ?
N3 C8 1.384(5) . ?
N3 H3N 0.77(4) . ?
N2 C7 1.385(5) . ?
N2 C6 1.393(5) . ?
N2 H2N 0.80(4) . ?
N1 C1 1.447(5) . ?
N4 C14 1.386(5) . ?
N4 H4N 0.85(5) . ?
C13 C11 1.385(5) . ?
C13 C12 1.386(5) . ?
C12 C9 1.373(5) . ?
C12 H12 0.9300 . ?
C8 C10 1.379(5) . ?
C8 C9 1.396(5) . ?
C2 C5 1.375(5) . ?
C2 C1 1.379(5) . ?
C2 H2 0.9300 . ?
C6 C5 1.385(5) . ?
C6 C4 1.400(5) . ?
C5 H5 0.9300 . ?
C11 C10 1.376(5) . ?
C11 H11 0.9300 . ?
C9 H9 0.9300 . ?
C4 C3 1.379(6) . ?
C4 H4 0.9300 . ?
C14 C15 1.398(6) . ?
C1 C3 1.373(5) . ?
C10 H10 0.9300 . ?
C3 H3 0.9300 . ?
C15 C16 1.322(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.492(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
O7 C20 1.089(7) . ?
N6 C20 1.265(8) . ?
N6 C19 1.324(10) . ?
N6 C18 1.471(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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 O5 120.13(17) . . ?
O4 S1 N4 104.55(19) . . ?
O5 S1 N4 106.75(18) . . ?
O4 S1 C13 109.64(18) . . ?
O5 S1 C13 108.44(16) . . ?
N4 S1 C13 106.47(17) . . ?
C16 O6 N5 108.8(4) . . ?
C14 N5 O6 105.2(4) . . ?
C7 N3 C8 128.5(3) . . ?
C7 N3 H3N 116(3) . . ?
C8 N3 H3N 115(3) . . ?
C7 N2 C6 127.9(4) . . ?
C7 N2 H2N 117(3) . . ?
C6 N2 H2N 114(3) . . ?
O1 N1 O2 121.6(4) . . ?
O1 N1 C1 120.3(4) . . ?
O2 N1 C1 118.1(4) . . ?
C14 N4 S1 122.3(3) . . ?
C14 N4 H4N 117(3) . . ?
S1 N4 H4N 112(3) . . ?
C11 C13 C12 119.8(3) . . ?
C11 C13 S1 120.4(3) . . ?
C12 C13 S1 119.8(3) . . ?
C9 C12 C13 120.8(3) . . ?
C9 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C10 C8 N3 117.0(3) . . ?
C10 C8 C9 119.0(3) . . ?
N3 C8 C9 124.0(3) . . ?
C5 C2 C1 119.6(4) . . ?
C5 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C5 C6 N2 124.2(4) . . ?
C5 C6 C4 119.5(4) . . ?
N2 C6 C4 116.2(4) . . ?
C2 C5 C6 120.2(4) . . ?
C2 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C10 C11 C13 119.1(3) . . ?
C10 C11 H11 120.5 . . ?
C13 C11 H11 120.5 . . ?
C12 C9 C8 119.7(3) . . ?
C12 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
O3 C7 N3 125.1(4) . . ?
O3 C7 N2 123.9(4) . . ?
N3 C7 N2 111.0(3) . . ?
C3 C4 C6 119.9(4) . . ?
C3 C4 H4 120.1 . . ?
C6 C4 H4 120.1 . . ?
N5 C14 N4 118.7(4) . . ?
N5 C14 C15 110.8(4) . . ?
N4 C14 C15 130.5(4) . . ?
C3 C1 C2 121.2(4) . . ?
C3 C1 N1 119.6(4) . . ?
C2 C1 N1 119.2(4) . . ?
C11 C10 C8 121.7(3) . . ?
C11 C10 H10 119.2 . . ?
C8 C10 H10 119.2 . . ?
C1 C3 C4 119.5(4) . . ?
C1 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C16 C15 C14 105.8(4) . . ?
C16 C15 H15 127.1 . . ?
C14 C15 H15 127.1 . . ?
O6 C16 C15 109.3(4) . . ?
O6 C16 C17 116.3(5) . . ?
C15 C16 C17 134.5(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 N6 C19 130.1(11) . . ?
C20 N6 C18 114.9(7) . . ?
C19 N6 C18 112.4(10) . . ?
N6 C19 H19A 109.5 . . ?
N6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O7 C20 N6 139.8(11) . . ?
O7 C20 H20 110.1 . . ?
N6 C20 H20 110.1 . . ?
N6 C18 H18A 109.5 . . ?
N6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 O6 N5 C14 -2.0(8) . . . . ?
O4 S1 N4 C14 176.6(3) . . . . ?
O5 S1 N4 C14 -55.1(4) . . . . ?
C13 S1 N4 C14 60.5(4) . . . . ?
O4 S1 C13 C11 147.7(3) . . . . ?
O5 S1 C13 C11 14.8(3) . . . . ?
N4 S1 C13 C11 -99.8(3) . . . . ?
O4 S1 C13 C12 -35.1(3) . . . . ?
O5 S1 C13 C12 -168.0(3) . . . . ?
N4 S1 C13 C12 77.5(3) . . . . ?
C11 C13 C12 C9 0.9(6) . . . . ?
S1 C13 C12 C9 -176.3(3) . . . . ?
C7 N3 C8 C10 173.0(4) . . . . ?
C7 N3 C8 C9 -7.2(6) . . . . ?
C7 N2 C6 C5 14.0(6) . . . . ?
C7 N2 C6 C4 -167.1(4) . . . . ?
C1 C2 C5 C6 0.8(6) . . . . ?
N2 C6 C5 C2 179.1(4) . . . . ?
C4 C6 C5 C2 0.2(6) . . . . ?
C12 C13 C11 C10 -0.5(6) . . . . ?
S1 C13 C11 C10 176.7(3) . . . . ?
C13 C12 C9 C8 0.0(6) . . . . ?
C10 C8 C9 C12 -1.3(6) . . . . ?
N3 C8 C9 C12 178.8(4) . . . . ?
C8 N3 C7 O3 1.4(7) . . . . ?
C8 N3 C7 N2 -179.4(4) . . . . ?
C6 N2 C7 O3 -2.5(7) . . . . ?
C6 N2 C7 N3 178.2(4) . . . . ?
C5 C6 C4 C3 -0.7(6) . . . . ?
N2 C6 C4 C3 -179.7(4) . . . . ?
O6 N5 C14 N4 -177.0(5) . . . . ?
O6 N5 C14 C15 2.3(7) . . . . ?
S1 N4 C14 N5 -146.9(5) . . . . ?
S1 N4 C14 C15 34.1(7) . . . . ?
C5 C2 C1 C3 -1.3(6) . . . . ?
C5 C2 C1 N1 179.3(4) . . . . ?
O1 N1 C1 C3 -173.4(4) . . . . ?
O2 N1 C1 C3 5.7(7) . . . . ?
O1 N1 C1 C2 5.9(6) . . . . ?
O2 N1 C1 C2 -175.0(5) . . . . ?
C13 C11 C10 C8 -0.9(6) . . . . ?
N3 C8 C10 C11 -178.4(4) . . . . ?
C9 C8 C10 C11 1.8(6) . . . . ?
C2 C1 C3 C4 0.8(6) . . . . ?
N1 C1 C3 C4 -179.8(4) . . . . ?
C6 C4 C3 C1 0.2(6) . . . . ?
N5 C14 C15 C16 -1.7(7) . . . . ?
N4 C14 C15 C16 177.4(5) . . . . ?
N5 O6 C16 C15 1.0(8) . . . . ?
N5 O6 C16 C17 -179.8(6) . . . . ?
C14 C15 C16 O6 0.3(7) . . . . ?
C14 C15 C16 C17 -178.6(7) . . . . ?
C19 N6 C20 O7 33.4(17) . . . . ?
C18 N6 C20 O7 -166.7(10) . . . . ?

_refine_diff_density_max         0.475
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.049



####################################################################### 
# 
# 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_STZU_TBAI
_database_code_depnum_ccdc_archive 'CCDC 2114800'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2021-10-10 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT242_STZU_TBAI           
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C23 Check
RESPONSE: Due to room temperture X-ray data and the carbons on the flexible alkyl group where disorder could not be resolved.
;
_vrf_PLAT230_STZU_TBAI           
;
PROBLEM: Hirshfeld Test Diff for    C23      --C24      .       10.7 s.u.
RESPONSE: Due to room temperture X-ray data and the carbons on the flexible alkyl group where disorder could not be resolved.
;
# Added during the CSD deposition process: Sunday 10 October 2021 05:18 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H49 I N6 O5 S2'
_chemical_formula_weight         788.79

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'
I I -0.4742 1.8119 '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                   9.2845(6)
_cell_length_b                   10.2816(5)
_cell_length_c                   21.5213(13)
_cell_angle_alpha                95.205(5)
_cell_angle_beta                 90.068(5)
_cell_angle_gamma                103.897(5)
_cell_volume                     1985.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3137
_cell_measurement_theta_min      2.3460
_cell_measurement_theta_max      22.1240

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.954
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55974
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13502
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.260
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_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             7020
_reflns_number_gt                3929
_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²+1.0200P] 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         7020
_refine_ls_number_parameters     431
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1639
_refine_ls_wR_factor_gt          0.1328
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.003
_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
I1 I 0.89766(5) 0.58692(5) 0.71348(2) 0.0940(2) Uani 1 1 d . . . . .
S1 S 0.4546(2) 0.24770(17) 0.89483(8) 0.0843(5) Uani 1 1 d . . . . .
O3 O 0.3703(5) 0.4600(5) 0.60308(19) 0.0870(13) Uani 1 1 d . . . . .
N2 N 0.1703(7) 0.5502(6) 0.5940(2) 0.0715(15) Uani 1 1 d . . . . .
O2 O 0.3386(6) 0.7808(5) 0.3362(2) 0.1019(15) Uani 1 1 d . . . . .
N6 N 0.5292(5) 0.8666(4) 0.7479(2) 0.0755(14) Uani 1 1 d . . . . .
O4 O 0.3338(6) 0.1704(4) 0.9277(2) 0.1048(16) Uani 1 1 d . . . . .
O5 O 0.5729(6) 0.1876(5) 0.8747(2) 0.1119(17) Uani 1 1 d . . . . .
N4 N 0.5169(6) 0.3833(5) 0.9401(2) 0.0729(14) Uani 1 1 d . . . . .
N3 N 0.2034(8) 0.4492(6) 0.6804(3) 0.0811(18) Uani 1 1 d . . . . .
O1 O 0.1191(7) 0.8128(5) 0.3463(2) 0.1085(16) Uani 1 1 d . . . . .
C6 C 0.1893(6) 0.6014(5) 0.5367(3) 0.0619(15) Uani 1 1 d . . . . .
C1 C 0.2117(7) 0.7136(5) 0.4245(3) 0.0654(15) Uani 1 1 d . . . . .
C7 C 0.2587(7) 0.4833(6) 0.6243(3) 0.0624(15) Uani 1 1 d . . . . .
C5 C 0.3015(6) 0.5881(6) 0.4962(3) 0.0675(15) Uani 1 1 d . . . . .
H5 H 0.3699 0.5404 0.5068 0.081 Uiso 1 1 calc R U . . .
C8 C 0.2671(7) 0.3963(6) 0.7278(3) 0.0691(16) Uani 1 1 d . . . . .
C4 C 0.0862(7) 0.6725(6) 0.5190(3) 0.0715(16) Uani 1 1 d . . . . .
H4 H 0.0092 0.6816 0.5453 0.086 Uiso 1 1 calc R U . . .
C3 C 0.0983(7) 0.7285(6) 0.4632(3) 0.0731(17) Uani 1 1 d . . . . .
H3 H 0.0305 0.7760 0.4518 0.088 Uiso 1 1 calc R U . . .
C2 C 0.3128(7) 0.6438(6) 0.4409(3) 0.0722(17) Uani 1 1 d . . . . .
H2 H 0.3890 0.6347 0.4142 0.087 Uiso 1 1 calc R U . . .
C10 C 0.4093(8) 0.3757(6) 0.7257(3) 0.0759(17) Uani 1 1 d . . . . .
H10 H 0.4666 0.3935 0.6906 0.091 Uiso 1 1 calc R U . . .
C12 C 0.4642(8) 0.3286(6) 0.7761(3) 0.0789(18) Uani 1 1 d . . . . .
H12 H 0.5596 0.3149 0.7747 0.095 Uiso 1 1 calc R U . . .
C13 C 0.3817(8) 0.3009(5) 0.8290(3) 0.0709(17) Uani 1 1 d . . . . .
C29 C 0.5692(7) 0.7827(6) 0.6916(3) 0.083(2) Uani 1 1 d D . . . .
H29A H 0.6339 0.7294 0.7057 0.100 Uiso 1 1 calc R U . . .
H29B H 0.4791 0.7207 0.6746 0.100 Uiso 1 1 calc R U . . .
C21 C 0.6673(7) 0.9634(6) 0.7772(3) 0.087(2) Uani 1 1 d . . . . .
H21A H 0.7136 1.0213 0.7460 0.104 Uiso 1 1 calc R U . . .
H21B H 0.6368 1.0201 0.8107 0.104 Uiso 1 1 calc R U . . .
C14 C 0.6458(8) 0.4669(7) 0.9308(3) 0.0767(18) Uani 1 1 d . . . . .
C20 C 0.4305(7) 0.9548(6) 0.7283(3) 0.0804(19) Uani 1 1 d . . . . .
H20A H 0.4076 1.0065 0.7654 0.097 Uiso 1 1 calc R U . . .
H20B H 0.4866 1.0182 0.7013 0.097 Uiso 1 1 calc R U . . .
C9 C 0.1824(7) 0.3674(7) 0.7804(3) 0.0840(19) Uani 1 1 d . . . . .
H9 H 0.0865 0.3801 0.7815 0.101 Uiso 1 1 calc R U . . .
C28 C 0.4522(7) 0.7691(6) 0.7928(3) 0.0837(19) Uani 1 1 d . . . . .
H28A H 0.3651 0.7102 0.7717 0.100 Uiso 1 1 calc R U . . .
H28B H 0.5184 0.7136 0.8028 0.100 Uiso 1 1 calc R U . . .
C11 C 0.2387(9) 0.3201(6) 0.8310(3) 0.086(2) Uani 1 1 d . . . . .
H11 H 0.1814 0.3013 0.8660 0.103 Uiso 1 1 calc R U . . .
C30 C 0.6445(9) 0.8616(7) 0.6400(3) 0.106(3) Uani 1 1 d D . . . .
H30A H 0.7386 0.9192 0.6555 0.128 Uiso 1 1 calc R U . . .
H30B H 0.5831 0.9186 0.6267 0.128 Uiso 1 1 calc R U . . .
C27 C 0.4043(9) 0.8311(7) 0.8533(4) 0.104(2) Uani 1 1 d . . . . .
H27A H 0.3338 0.8831 0.8440 0.125 Uiso 1 1 calc R U . . .
H27B H 0.4900 0.8923 0.8743 0.125 Uiso 1 1 calc R U . . .
C22 C 0.7813(9) 0.9007(8) 0.8031(4) 0.124(3) Uani 1 1 d . . . . .
H22A H 0.8120 0.8424 0.7704 0.149 Uiso 1 1 calc R U . . .
H22B H 0.7383 0.8461 0.8360 0.149 Uiso 1 1 calc R U . . .
C19 C 0.2861(9) 0.8828(8) 0.6950(4) 0.115(3) Uani 1 1 d . . . . .
H19A H 0.2313 0.8150 0.7203 0.138 Uiso 1 1 calc R U . . .
H19B H 0.3073 0.8375 0.6558 0.138 Uiso 1 1 calc R U . . .
C26 C 0.3339(10) 0.7268(8) 0.8966(4) 0.125(3) Uani 1 1 d . . . . .
H26A H 0.2500 0.6642 0.8750 0.150 Uiso 1 1 calc R U . . .
H26B H 0.4054 0.6763 0.9064 0.150 Uiso 1 1 calc R U . . .
C32 C 0.7347(11) 0.8375(9) 0.5311(4) 0.148(4) Uani 1 1 d . . . . .
H32A H 0.6736 0.8947 0.5191 0.223 Uiso 1 1 calc R U . . .
H32B H 0.7394 0.7719 0.4969 0.223 Uiso 1 1 calc R U . . .
H32C H 0.8328 0.8908 0.5419 0.223 Uiso 1 1 calc R U . . .
C25 C 0.2815(12) 0.7857(10) 0.9567(4) 0.160(4) Uani 1 1 d . . . . .
H25A H 0.3638 0.8478 0.9785 0.240 Uiso 1 1 calc R U . . .
H25B H 0.2405 0.7147 0.9824 0.240 Uiso 1 1 calc R U . . .
H25C H 0.2068 0.8320 0.9476 0.240 Uiso 1 1 calc R U . . .
N1 N 0.2243(7) 0.7722(5) 0.3642(3) 0.0802(15) Uani 1 1 d . . . . .
N5 N 0.6911(7) 0.5824(6) 0.9660(3) 0.0883(18) Uani 1 1 d . . . . .
S2 S 0.7760(3) 0.4545(3) 0.87501(12) 0.1490(11) Uani 1 1 d . . . . .
C16 C 0.8230(11) 0.6635(10) 0.9521(4) 0.137(4) Uani 1 1 d . . . . .
H16 H 0.8670 0.7454 0.9743 0.164 Uiso 1 1 calc R U . . .
C15 C 0.8812(11) 0.6097(11) 0.9022(5) 0.170(5) Uani 1 1 d . . . . .
H15 H 0.9692 0.6520 0.8844 0.204 Uiso 1 1 calc R U . . .
C31 C 0.6710(10) 0.7690(8) 0.5848(4) 0.112(3) Uani 1 1 d . . . . .
H31A H 0.7371 0.7162 0.5982 0.135 Uiso 1 1 calc R U . . .
H31B H 0.5774 0.7070 0.5719 0.135 Uiso 1 1 calc R U . . .
C18 C 0.1894(12) 0.9812(10) 0.6820(5) 0.149(4) Uani 1 1 d D . . . .
H18A H 0.0856 0.9338 0.6820 0.179 Uiso 1 1 calc R U . . .
H18B H 0.2060 1.0534 0.7154 0.179 Uiso 1 1 calc R U . . .
C17 C 0.221(2) 1.0384(14) 0.6230(6) 0.265(9) Uani 1 1 d D . . . .
H17A H 0.3127 1.1065 0.6270 0.397 Uiso 1 1 calc R U . . .
H17B H 0.1422 1.0778 0.6118 0.397 Uiso 1 1 calc R U . . .
H17C H 0.2298 0.9690 0.5913 0.397 Uiso 1 1 calc R U . . .
C23 C 0.9158(11) 1.0075(10) 0.8290(5) 0.156(4) Uani 1 1 d D . . . .
H23A H 1.0050 0.9775 0.8189 0.187 Uiso 1 1 calc R U . . .
H23B H 0.9209 1.0897 0.8093 0.187 Uiso 1 1 calc R U . . .
C24 C 0.910(2) 1.035(2) 0.8951(8) 0.53(3) Uani 1 1 d D . . . .
H24A H 0.9750 0.9911 0.9152 0.792 Uiso 1 1 calc R U . . .
H24B H 0.8104 1.0023 0.9084 0.792 Uiso 1 1 calc R U . . .
H24C H 0.9413 1.1304 0.9060 0.792 Uiso 1 1 calc R U . . .
H5N H 0.642(7) 0.604(6) 0.996(3) 0.08(2) Uiso 1 1 d . . . . .
H3N H 0.131(5) 0.458(5) 0.687(2) 0.039(17) Uiso 1 1 d . . . . .
H2N H 0.096(6) 0.545(6) 0.612(3) 0.07(2) 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 O5 1.433(5) . ?
S1 O4 1.437(5) . ?
S1 N4 1.611(5) . ?
S1 C13 1.756(6) . ?
O3 C7 1.200(7) . ?
N2 C6 1.379(7) . ?
N2 C7 1.387(8) . ?
O2 N1 1.210(6) . ?
N6 C28 1.512(8) . ?
N6 C21 1.518(7) . ?
N6 C20 1.518(7) . ?
N6 C29 1.522(7) . ?
N4 C14 1.323(8) . ?
N3 C7 1.354(8) . ?
N3 C8 1.394(8) . ?
O1 N1 1.224(7) . ?
C6 C5 1.385(7) . ?
C6 C4 1.407(8) . ?
C1 C3 1.371(8) . ?
C1 C2 1.374(8) . ?
C1 N1 1.474(8) . ?
C5 C2 1.359(8) . ?
C8 C10 1.387(8) . ?
C8 C9 1.392(8) . ?
C4 C3 1.371(8) . ?
C10 C12 1.372(8) . ?
C12 C13 1.385(8) . ?
C13 C11 1.389(9) . ?
C29 C30 1.509(8) . ?
C21 C22 1.496(10) . ?
C14 N5 1.326(7) . ?
C14 S2 1.723(7) . ?
C20 C19 1.512(9) . ?
C9 C11 1.383(9) . ?
C28 C27 1.511(8) . ?
C30 C31 1.511(8) . ?
C27 C26 1.514(9) . ?
C22 C23 1.518(10) . ?
C19 C18 1.547(11) . ?
C26 C25 1.510(11) . ?
C32 C31 1.461(10) . ?
N5 C16 1.357(9) . ?
S2 C15 1.710(9) . ?
C16 C15 1.337(11) . ?
C18 C17 1.448(10) . ?
C23 C24 1.428(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 S1 O4 118.9(3) . . ?
O5 S1 N4 110.9(3) . . ?
O4 S1 N4 105.0(3) . . ?
O5 S1 C13 107.8(3) . . ?
O4 S1 C13 108.4(3) . . ?
N4 S1 C13 104.9(3) . . ?
C6 N2 C7 129.0(6) . . ?
C28 N6 C21 111.8(5) . . ?
C28 N6 C20 111.5(5) . . ?
C21 N6 C20 105.4(5) . . ?
C28 N6 C29 106.8(4) . . ?
C21 N6 C29 110.5(5) . . ?
C20 N6 C29 110.8(5) . . ?
C14 N4 S1 121.8(4) . . ?
C7 N3 C8 129.2(6) . . ?
N2 C6 C5 124.8(6) . . ?
N2 C6 C4 116.8(5) . . ?
C5 C6 C4 118.4(6) . . ?
C3 C1 C2 121.0(6) . . ?
C3 C1 N1 119.4(6) . . ?
C2 C1 N1 119.6(6) . . ?
O3 C7 N3 125.0(6) . . ?
O3 C7 N2 123.6(6) . . ?
N3 C7 N2 111.4(6) . . ?
C2 C5 C6 120.7(6) . . ?
C10 C8 C9 119.6(6) . . ?
C10 C8 N3 123.5(6) . . ?
C9 C8 N3 116.8(6) . . ?
C3 C4 C6 120.6(6) . . ?
C4 C3 C1 119.1(6) . . ?
C5 C2 C1 120.2(6) . . ?
C12 C10 C8 118.9(6) . . ?
C10 C12 C13 122.0(6) . . ?
C12 C13 C11 119.2(6) . . ?
C12 C13 S1 122.0(6) . . ?
C11 C13 S1 118.7(5) . . ?
C30 C29 N6 115.3(5) . . ?
C22 C21 N6 116.1(5) . . ?
N4 C14 N5 121.0(6) . . ?
N4 C14 S2 129.8(5) . . ?
N5 C14 S2 109.1(5) . . ?
C19 C20 N6 116.3(5) . . ?
C11 C9 C8 121.0(7) . . ?
C27 C28 N6 116.1(5) . . ?
C9 C11 C13 119.2(6) . . ?
C29 C30 C31 111.1(6) . . ?
C28 C27 C26 112.6(6) . . ?
C21 C22 C23 111.0(7) . . ?
C20 C19 C18 111.8(7) . . ?
C25 C26 C27 113.8(7) . . ?
O2 N1 O1 124.0(6) . . ?
O2 N1 C1 118.4(6) . . ?
O1 N1 C1 117.6(6) . . ?
C14 N5 C16 117.1(7) . . ?
C15 S2 C14 90.4(4) . . ?
C15 C16 N5 110.8(8) . . ?
C16 C15 S2 112.5(7) . . ?
C32 C31 C30 114.6(7) . . ?
C17 C18 C19 112.9(9) . . ?
C24 C23 C22 111.9(10) . . ?

_refine_diff_density_max         0.713
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.073



####################################################################### 
# 
# 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_STZU_DMSO
_database_code_depnum_ccdc_archive 'CCDC 2114799'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2021-10-10 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H19 N5 O6 S3'
_chemical_formula_weight         497.56

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      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                   25.35(5)
_cell_length_b                   5.0173(8)
_cell_length_c                   17.801(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.40(11)
_cell_angle_gamma                90
_cell_volume                     2183(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    967
_cell_measurement_theta_min      2.9440
_cell_measurement_theta_max      21.5850

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_absorpt_coefficient_mu    0.386
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7221
_diffrn_reflns_av_unetI/netI     0.1270
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.297
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_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             3834
_reflns_number_gt                1908
_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+0.1500P] 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         3834
_refine_ls_number_parameters     303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.2107
_refine_ls_wR_factor_gt          0.1516
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.90511(7) 1.4303(3) 0.50764(9) 0.0521(5) Uani 1 1 d . . . . .
S2 S 0.89348(8) 1.2701(3) 0.32290(9) 0.0689(6) Uani 1 1 d . . . . .
S3 S 0.71646(9) 0.4784(3) 0.75533(9) 0.0703(6) Uani 1 1 d . . . . .
O5 O 0.93460(17) 1.5206(7) 0.5840(2) 0.0602(11) Uani 1 1 d . . . . .
O3 O 0.68224(17) 0.6288(8) 0.4172(2) 0.0646(12) Uani 1 1 d . . . . .
O4 O 0.88189(17) 1.6200(7) 0.4478(2) 0.0631(12) Uani 1 1 d . . . . .
N2 N 0.66312(19) 0.3837(9) 0.5153(3) 0.0476(12) Uani 1 1 d . . . . .
O6 O 0.7233(2) 0.3806(8) 0.6793(2) 0.0797(15) Uani 1 1 d . . . . .
N4 N 0.94706(18) 1.2306(8) 0.4814(3) 0.0477(12) Uani 1 1 d . . . . .
N3 N 0.7313(2) 0.6874(9) 0.5442(3) 0.0520(13) Uani 1 1 d . . . . .
C16 C 0.9617(3) 0.9128(12) 0.3114(4) 0.0605(17) Uani 1 1 d . . . . .
H15 H 0.9819 0.7895 0.2915 0.073 Uiso 1 1 calc R U . . .
C8 C 0.7704(2) 0.8708(10) 0.5335(3) 0.0453(14) Uani 1 1 d . . . . .
N1 N 0.4773(3) -0.2138(13) 0.3658(4) 0.0769(17) Uani 1 1 d . . . . .
C13 C 0.8522(2) 1.2225(10) 0.5202(3) 0.0443(14) Uani 1 1 d . . . . .
O2 O 0.4663(2) -0.4102(11) 0.4000(3) 0.1006(18) Uani 1 1 d . . . . .
C7 C 0.6912(2) 0.5745(11) 0.4855(4) 0.0490(14) Uani 1 1 d . . . . .
C6 C 0.6182(2) 0.2326(10) 0.4735(3) 0.0483(14) Uani 1 1 d . . . . .
C10 C 0.8199(2) 0.8829(11) 0.5907(3) 0.0501(15) Uani 1 1 d . . . . .
H10 H 0.8256 0.7715 0.6339 0.060 Uiso 1 1 calc R U . . .
C9 C 0.7610(2) 1.0406(10) 0.4706(3) 0.0490(14) Uani 1 1 d . . . . .
H9 H 0.7277 1.0389 0.4328 0.059 Uiso 1 1 calc R U . . .
C11 C 0.8604(2) 1.0568(10) 0.5845(3) 0.0510(15) Uani 1 1 d . . . . .
H11A H 0.8933 1.0632 0.6232 0.061 Uiso 1 1 calc R U . . .
C12 C 0.8025(2) 1.2150(10) 0.4645(3) 0.0496(15) Uani 1 1 d . . . . .
H12 H 0.7965 1.3292 0.4219 0.059 Uiso 1 1 calc R U . . .
O1 O 0.4489(2) -0.1359(12) 0.3039(3) 0.111(2) Uani 1 1 d . . . . .
N5 N 0.9719(2) 0.9727(9) 0.3892(3) 0.0510(13) Uani 1 1 d . . . . .
C3 C 0.5552(3) -0.1252(11) 0.4780(4) 0.0608(17) Uani 1 1 d . . . . .
H3 H 0.5435 -0.2604 0.5055 0.073 Uiso 1 1 calc R U . . .
C4 C 0.6008(3) 0.0278(11) 0.5125(3) 0.0546(16) Uani 1 1 d . . . . .
H4 H 0.6202 -0.0092 0.5636 0.066 Uiso 1 1 calc R U . . .
C1 C 0.5283(3) -0.0716(12) 0.4029(4) 0.0610(17) Uani 1 1 d . . . . .
C5 C 0.5903(3) 0.2770(12) 0.3956(4) 0.0643(17) Uani 1 1 d . . . . .
H5 H 0.6024 0.4074 0.3670 0.077 Uiso 1 1 calc R U . . .
C15 C 0.9202(3) 1.0494(13) 0.2679(4) 0.0702(19) Uani 1 1 d . . . . .
H16 H 0.9069 1.0294 0.2142 0.084 Uiso 1 1 calc R U . . .
C2 C 0.5443(3) 0.1252(13) 0.3610(4) 0.0674(18) Uani 1 1 d . . . . .
H2 H 0.5247 0.1578 0.3097 0.081 Uiso 1 1 calc R U . . .
C18 C 0.7622(3) 0.7450(13) 0.7842(4) 0.082(2) Uani 1 1 d . . . . .
H18A H 0.7991 0.6794 0.7968 0.123 Uiso 1 1 calc R U . . .
H18B H 0.7556 0.8298 0.8292 0.123 Uiso 1 1 calc R U . . .
H18C H 0.7570 0.8718 0.7425 0.123 Uiso 1 1 calc R U . . .
C17 C 0.6557(3) 0.6630(17) 0.7330(4) 0.116(3) Uani 1 1 d . . . . .
H17A H 0.6583 0.8058 0.6983 0.174 Uiso 1 1 calc R U . . .
H17B H 0.6498 0.7352 0.7801 0.174 Uiso 1 1 calc R U . . .
H17C H 0.6256 0.5492 0.7084 0.174 Uiso 1 1 calc R U . . .
C14 C 0.9395(2) 1.1602(11) 0.4083(3) 0.0501(14) Uani 1 1 d . . . . .
H3N H 0.736(2) 0.636(9) 0.594(3) 0.045(16) Uiso 1 1 d . . . . .
H2N H 0.678(2) 0.348(10) 0.573(3) 0.075(19) Uiso 1 1 d . . . . .
H5N H 0.999(2) 0.889(9) 0.431(3) 0.048(16) 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 1.433(4) . ?
S1 O5 1.440(4) . ?
S1 N4 1.617(5) . ?
S1 C13 1.759(6) . ?
S2 C15 1.731(7) . ?
S2 C14 1.742(6) . ?
S3 O6 1.492(4) . ?
S3 C17 1.751(8) . ?
S3 C18 1.756(6) . ?
O3 C7 1.208(6) . ?
N2 C7 1.380(7) . ?
N2 C6 1.405(7) . ?
N4 C14 1.312(6) . ?
N3 C7 1.371(7) . ?
N3 C8 1.403(7) . ?
C16 C15 1.321(8) . ?
C16 N5 1.373(7) . ?
C8 C9 1.378(7) . ?
C8 C10 1.391(8) . ?
N1 O1 1.210(7) . ?
N1 O2 1.229(7) . ?
N1 C1 1.470(8) . ?
C13 C12 1.381(8) . ?
C13 C11 1.385(7) . ?
C6 C4 1.377(7) . ?
C6 C5 1.398(7) . ?
C10 C11 1.375(7) . ?
C9 C12 1.393(7) . ?
N5 C14 1.350(7) . ?
C3 C1 1.357(8) . ?
C3 C4 1.387(8) . ?
C1 C2 1.363(8) . ?
C5 C2 1.392(8) . ?

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 O5 120.0(2) . . ?
O4 S1 N4 111.6(3) . . ?
O5 S1 N4 104.5(3) . . ?
O4 S1 C13 108.1(3) . . ?
O5 S1 C13 106.8(3) . . ?
N4 S1 C13 104.6(3) . . ?
C15 S2 C14 91.1(3) . . ?
O6 S3 C17 106.0(3) . . ?
O6 S3 C18 106.8(3) . . ?
C17 S3 C18 97.8(4) . . ?
C7 N2 C6 126.8(5) . . ?
C14 N4 S1 121.2(4) . . ?
C7 N3 C8 125.2(5) . . ?
C15 C16 N5 112.6(6) . . ?
C9 C8 C10 119.7(5) . . ?
C9 C8 N3 122.7(5) . . ?
C10 C8 N3 117.6(5) . . ?
O1 N1 O2 123.5(7) . . ?
O1 N1 C1 119.4(6) . . ?
O2 N1 C1 117.1(7) . . ?
C12 C13 C11 119.0(5) . . ?
C12 C13 S1 120.4(4) . . ?
C11 C13 S1 120.5(5) . . ?
O3 C7 N3 125.2(6) . . ?
O3 C7 N2 124.4(6) . . ?
N3 C7 N2 110.3(5) . . ?
C4 C6 C5 118.3(5) . . ?
C4 C6 N2 117.3(5) . . ?
C5 C6 N2 124.4(5) . . ?
C11 C10 C8 121.1(5) . . ?
C8 C9 C12 118.7(5) . . ?
C10 C11 C13 119.8(5) . . ?
C13 C12 C9 121.7(5) . . ?
C14 N5 C16 116.3(5) . . ?
C1 C3 C4 118.0(6) . . ?
C6 C4 C3 122.0(6) . . ?
C3 C1 C2 122.6(6) . . ?
C3 C1 N1 119.9(6) . . ?
C2 C1 N1 117.4(6) . . ?
C2 C5 C6 119.8(6) . . ?
C16 C15 S2 111.7(5) . . ?
C1 C2 C5 119.3(6) . . ?
N4 C14 N5 119.9(5) . . ?
N4 C14 S2 131.9(5) . . ?
N5 C14 S2 108.1(4) . . ?

_refine_diff_density_max         0.363
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.080



####################################################################### 
# 
# 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_STZU_DMF
_database_code_depnum_ccdc_archive 'CCDC 2114798'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H20 N6 O6 S2'
_chemical_formula_weight         492.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   6.620(4)
_cell_length_b                   17.561(11)
_cell_length_c                   19.335(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.96(2)
_cell_angle_gamma                90
_cell_volume                     2220(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3940
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      22.36

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_exptl_absorpt_coefficient_mu    0.290
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20315
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.575
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3927
_reflns_number_gt                2447
_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-2014 (Sheldrick 2014)'
_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)+(0.0900P)²+0.2747P] 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         3927
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1764
_refine_ls_wR_factor_gt          0.1348
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.07457(13) 0.32340(5) 0.04972(5) 0.0622(3) Uani 1 1 d . . . . .
S2 S 0.41973(15) 0.36931(6) -0.04766(5) 0.0750(4) Uani 1 1 d . . . . .
O5 O 0.1383(4) 0.26463(14) 0.00642(13) 0.0777(8) Uani 1 1 d . . . . .
O4 O -0.1233(4) 0.31817(16) 0.07047(15) 0.0832(8) Uani 1 1 d . . . . .
N5 N 0.2206(5) 0.4912(2) -0.05621(15) 0.0632(8) Uani 1 1 d . . . . .
O3 O 0.5254(5) 0.40865(17) 0.38784(14) 0.0910(9) Uani 1 1 d . . . . .
N4 N 0.0766(4) 0.40593(15) 0.01210(14) 0.0594(7) Uani 1 1 d . . . . .
N2 N 0.8508(5) 0.36396(19) 0.41910(17) 0.0676(9) Uani 1 1 d . . . . .
O6 O 0.0684(5) 0.26414(19) 0.34138(16) 0.0979(10) Uani 1 1 d . . . . .
N6 N 0.2936(5) 0.18404(19) 0.30315(18) 0.0756(9) Uani 1 1 d . . . . .
N1 N 1.1181(6) 0.4747(2) 0.69005(17) 0.0795(10) Uani 1 1 d . . . . .
N3 N 0.6831(6) 0.3427(2) 0.30964(17) 0.0707(9) Uani 1 1 d . . . . .
O1 O 1.0025(6) 0.5122(2) 0.71914(17) 0.1084(11) Uani 1 1 d . . . . .
C8 C 0.5371(5) 0.3422(2) 0.24884(18) 0.0589(9) Uani 1 1 d . . . . .
O2 O 1.2911(5) 0.4604(2) 0.71654(16) 0.1111(11) Uani 1 1 d . . . . .
C14 C 0.2186(5) 0.4232(2) -0.02627(17) 0.0563(9) Uani 1 1 d . . . . .
C13 C 0.2558(5) 0.33035(18) 0.12627(17) 0.0550(8) Uani 1 1 d . . . . .
C6 C 0.9036(6) 0.39073(19) 0.48747(18) 0.0609(9) Uani 1 1 d . . . . .
C11 C 0.4447(5) 0.2953(2) 0.13102(18) 0.0628(9) Uani 1 1 d . . . . .
H11 H 0.4780 0.2674 0.0934 0.075 Uiso 1 1 calc R U . . .
C1 C 1.0418(6) 0.4442(2) 0.62010(19) 0.0654(10) Uani 1 1 d . . . . .
C7 C 0.6721(6) 0.3753(2) 0.3734(2) 0.0667(10) Uani 1 1 d . . . . .
C10 C 0.5825(5) 0.3019(2) 0.19155(18) 0.0655(10) Uani 1 1 d . . . . .
H10 H 0.7098 0.2787 0.1942 0.079 Uiso 1 1 calc R U . . .
C12 C 0.2113(6) 0.3722(2) 0.18298(19) 0.0639(10) Uani 1 1 d . . . . .
H12 H 0.0850 0.3963 0.1800 0.077 Uiso 1 1 calc R U . . .
C9 C 0.3499(6) 0.3789(2) 0.24332(19) 0.0666(10) Uani 1 1 d . . . . .
H9 H 0.3183 0.4079 0.2804 0.080 Uiso 1 1 calc R U . . .
C3 C 1.1712(6) 0.4018(2) 0.5872(2) 0.0708(10) Uani 1 1 d . . . . .
H3 H 1.3031 0.3911 0.6095 0.085 Uiso 1 1 calc R U . . .
C17 C 0.2394(8) 0.2345(3) 0.3460(2) 0.0820(12) Uani 1 1 d . . . . .
H17 H 0.3375 0.2494 0.3833 0.098 Uiso 1 1 calc R U . . .
C5 C 0.7767(6) 0.4323(2) 0.52304(19) 0.0677(10) Uani 1 1 d . . . . .
H5 H 0.6431 0.4423 0.5022 0.081 Uiso 1 1 calc R U . . .
C2 C 0.8458(6) 0.4591(2) 0.5890(2) 0.0727(11) Uani 1 1 d . . . . .
H2 H 0.7594 0.4873 0.6126 0.087 Uiso 1 1 calc R U . . .
C4 C 1.1041(6) 0.3748(2) 0.5204(2) 0.0708(10) Uani 1 1 d . . . . .
H4 H 1.1912 0.3462 0.4973 0.085 Uiso 1 1 calc R U . . .
C16 C 0.3741(6) 0.5038(3) -0.09554(19) 0.0754(11) Uani 1 1 d . . . . .
H16 H 0.3901 0.5490 -0.1192 0.090 Uiso 1 1 calc R U . . .
C15 C 0.4955(6) 0.4443(3) -0.0956(2) 0.0857(12) Uani 1 1 d . . . . .
H15 H 0.6085 0.4428 -0.1187 0.103 Uiso 1 1 calc R U . . .
C19 C 0.1547(8) 0.1596(3) 0.2428(3) 0.1106(16) Uani 1 1 d . . . . .
H19A H 0.0182 0.1748 0.2474 0.166 Uiso 1 1 calc R U . . .
H19B H 0.1604 0.1052 0.2389 0.166 Uiso 1 1 calc R U . . .
H19C H 0.1926 0.1824 0.2015 0.166 Uiso 1 1 calc R U . . .
C18 C 0.4994(8) 0.1541(3) 0.3123(3) 0.1155(18) Uani 1 1 d . . . . .
H18A H 0.5761 0.1743 0.3546 0.173 Uiso 1 1 calc R U . . .
H18B H 0.5639 0.1685 0.2731 0.173 Uiso 1 1 calc R U . . .
H18C H 0.4950 0.0996 0.3153 0.173 Uiso 1 1 calc R U . . .
H3N H 0.785(6) 0.324(2) 0.304(2) 0.067(14) Uiso 1 1 d . . . . .
H2N H 0.940(5) 0.3438(17) 0.4050(17) 0.041(10) Uiso 1 1 d . . . . .
H5N H 0.132(5) 0.522(2) -0.0447(18) 0.071(12) 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 1.431(3) . ?
S1 O5 1.433(3) . ?
S1 N4 1.623(3) . ?
S1 C13 1.758(4) . ?
S2 C15 1.729(5) . ?
S2 C14 1.735(3) . ?
N5 C14 1.327(4) . ?
N5 C16 1.378(5) . ?
N5 H5N 0.85(4) . ?
O3 C7 1.204(4) . ?
N4 C14 1.321(4) . ?
N2 C7 1.376(5) . ?
N2 C6 1.395(5) . ?
N2 H2N 0.77(3) . ?
O6 C17 1.236(5) . ?
N6 C17 1.301(5) . ?
N6 C19 1.434(5) . ?
N6 C18 1.446(5) . ?
N1 O2 1.206(4) . ?
N1 O1 1.213(4) . ?
N1 C1 1.469(5) . ?
N3 C7 1.372(5) . ?
N3 C8 1.401(5) . ?
N3 H3N 0.77(4) . ?
C8 C9 1.386(5) . ?
C8 C10 1.387(5) . ?
C13 C11 1.384(4) . ?
C13 C12 1.390(5) . ?
C6 C5 1.376(5) . ?
C6 C4 1.408(5) . ?
C11 C10 1.372(5) . ?
C11 H11 0.9300 . ?
C1 C3 1.365(5) . ?
C1 C2 1.368(5) . ?
C10 H10 0.9300 . ?
C12 C9 1.372(5) . ?
C12 H12 0.9300 . ?
C9 H9 0.9300 . ?
C3 C4 1.382(5) . ?
C3 H3 0.9300 . ?
C17 H17 0.9300 . ?
C5 C2 1.369(5) . ?
C5 H5 0.9300 . ?
C2 H2 0.9300 . ?
C4 H4 0.9300 . ?
C16 C15 1.319(5) . ?
C16 H16 0.9300 . ?
C15 H15 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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 O5 118.90(17) . . ?
O4 S1 N4 104.75(16) . . ?
O5 S1 N4 110.95(16) . . ?
O4 S1 C13 107.62(17) . . ?
O5 S1 C13 108.50(16) . . ?
N4 S1 C13 105.26(15) . . ?
C15 S2 C14 90.5(2) . . ?
C14 N5 C16 116.4(4) . . ?
C14 N5 H5N 113(2) . . ?
C16 N5 H5N 130(2) . . ?
C14 N4 S1 120.9(2) . . ?
C7 N2 C6 128.5(4) . . ?
C7 N2 H2N 118(3) . . ?
C6 N2 H2N 113(2) . . ?
C17 N6 C19 121.1(4) . . ?
C17 N6 C18 121.2(4) . . ?
C19 N6 C18 117.6(4) . . ?
O2 N1 O1 122.9(4) . . ?
O2 N1 C1 118.9(4) . . ?
O1 N1 C1 118.3(4) . . ?
C7 N3 C8 129.1(4) . . ?
C7 N3 H3N 118(3) . . ?
C8 N3 H3N 112(3) . . ?
C9 C8 C10 118.6(3) . . ?
C9 C8 N3 123.6(3) . . ?
C10 C8 N3 117.8(3) . . ?
N4 C14 N5 120.5(3) . . ?
N4 C14 S2 130.4(3) . . ?
N5 C14 S2 109.1(3) . . ?
C11 C13 C12 118.9(3) . . ?
C11 C13 S1 121.0(3) . . ?
C12 C13 S1 120.0(3) . . ?
C5 C6 N2 124.8(4) . . ?
C5 C6 C4 119.0(3) . . ?
N2 C6 C4 116.2(4) . . ?
C10 C11 C13 119.5(3) . . ?
C10 C11 H11 120.2 . . ?
C13 C11 H11 120.2 . . ?
C3 C1 C2 121.3(4) . . ?
C3 C1 N1 118.5(4) . . ?
C2 C1 N1 120.2(4) . . ?
O3 C7 N3 124.7(4) . . ?
O3 C7 N2 124.5(4) . . ?
N3 C7 N2 110.9(4) . . ?
C11 C10 C8 121.8(3) . . ?
C11 C10 H10 119.1 . . ?
C8 C10 H10 119.1 . . ?
C9 C12 C13 121.3(3) . . ?
C9 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C9 C8 119.8(3) . . ?
C12 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C1 C3 C4 119.3(4) . . ?
C1 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
O6 C17 N6 125.5(4) . . ?
O6 C17 H17 117.3 . . ?
N6 C17 H17 117.3 . . ?
C2 C5 C6 120.4(4) . . ?
C2 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C2 C5 120.1(4) . . ?
C1 C2 H2 120.0 . . ?
C5 C2 H2 120.0 . . ?
C3 C4 C6 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C6 C4 H4 120.1 . . ?
C15 C16 N5 112.0(4) . . ?
C15 C16 H16 124.0 . . ?
N5 C16 H16 124.0 . . ?
C16 C15 S2 112.1(3) . . ?
C16 C15 H15 124.0 . . ?
S2 C15 H15 124.0 . . ?
N6 C19 H19A 109.5 . . ?
N6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C18 H18A 109.5 . . ?
N6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.218
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.069



####################################################################### 
# 
# 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_SMZUsalt
_database_code_depnum_ccdc_archive 'CCDC 2114795'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2021-12-13 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT939_SMZUsalt            
;
PROBLEM: Large Value of Not (SHELXL) Weight Optimized S .    1043.31 Check
RESPONSE: Due to poor quality of crystal
;
_vrf_PLAT919_SMZUsalt            
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          2 Check
RESPONSE: Due to poor quality of crystal
;
_vrf_PLAT934_SMZUsalt            
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          7 Check
RESPONSE: Due to poor quality of crystal
;
# Added during the CSD deposition process: Monday 13 December 2021 09:32 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H50 N6 O6 S'
_chemical_formula_weight         658.85

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                   8.756(2)
_cell_length_b                   11.006(3)
_cell_length_c                   19.951(5)
_cell_angle_alpha                76.116(8)
_cell_angle_beta                 84.901(9)
_cell_angle_gamma                69.801(8)
_cell_volume                     1751.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9021
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.38

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_exptl_absorpt_coefficient_mu    0.143
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34918
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.023
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_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             6209
_reflns_number_gt                5010
_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.4444P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6209
_refine_ls_number_parameters     420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1687
_refine_ls_wR_factor_gt          0.1509
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.44443(7) 0.35791(6) 0.16825(3) 0.04291(19) Uani 1 1 d . . . . .
O5 O 0.4786(2) 0.34477(17) 0.09786(9) 0.0554(4) Uani 1 1 d . . . . .
O6 O 0.1171(2) 0.80880(18) 0.08600(9) 0.0583(5) Uani 1 1 d . . . . .
O4 O 0.4270(2) 0.24402(17) 0.21797(9) 0.0614(5) Uani 1 1 d . . . . .
N6 N 0.1554(2) 0.01457(16) 0.23840(9) 0.0367(4) Uani 1 1 d . . . . .
O3 O 0.9127(2) 0.52000(19) 0.36516(9) 0.0604(5) Uani 1 1 d . . . . .
N4 N 0.2890(2) 0.4806(2) 0.17672(9) 0.0443(5) Uani 1 1 d . . . . .
N3 N 0.9992(2) 0.47128(19) 0.26015(9) 0.0425(4) Uani 1 1 d . . . . .
H3N H 1.0799 0.4644 0.2317 0.051 Uiso 1 1 calc R U . . .
N5 N 0.1263(2) 0.6978(2) 0.14214(10) 0.0530(5) Uani 1 1 d . . . . .
N2 N 1.1593(2) 0.5296(2) 0.31992(9) 0.0451(5) Uani 1 1 d . . . . .
H2N H 1.2224 0.5160 0.2849 0.054 Uiso 1 1 calc R U . . .
C22 C 0.1373(3) 0.1142(2) 0.28228(11) 0.0397(5) Uani 1 1 d . . . . .
H22A H 0.2080 0.1654 0.2633 0.048 Uiso 1 1 calc R U . . .
H22B H 0.0262 0.1754 0.2783 0.048 Uiso 1 1 calc R U . . .
C21 C 0.3355(2) -0.0637(2) 0.23455(11) 0.0406(5) Uani 1 1 d . . . . .
H21A H 0.3937 -0.0010 0.2200 0.049 Uiso 1 1 calc R U . . .
H21B H 0.3720 -0.1135 0.2808 0.049 Uiso 1 1 calc R U . . .
C14 C 0.2537(2) 0.5997(2) 0.12887(10) 0.0388(5) Uani 1 1 d . . . . .
C10 C 0.8490(3) 0.4534(2) 0.17131(11) 0.0397(5) Uani 1 1 d . . . . .
H10 H 0.9226 0.4793 0.1396 0.048 Uiso 1 1 calc R U . . .
C30 C 0.0868(3) 0.0880(2) 0.16699(11) 0.0425(5) Uani 1 1 d . . . . .
H30A H 0.0857 0.0228 0.1420 0.051 Uiso 1 1 calc R U . . .
H30B H -0.0254 0.1425 0.1723 0.051 Uiso 1 1 calc R U . . .
C15 C 0.3297(3) 0.6430(2) 0.06499(11) 0.0458(5) Uani 1 1 d . . . . .
H15 H 0.4211 0.5925 0.0442 0.055 Uiso 1 1 calc R U . . .
C8 C 0.8671(2) 0.44373(19) 0.24088(10) 0.0357(5) Uani 1 1 d . . . . .
C11 C 0.6341(3) 0.3721(2) 0.26564(11) 0.0400(5) Uani 1 1 d . . . . .
H11 H 0.5629 0.3429 0.2974 0.048 Uiso 1 1 calc R U . . .
C13 C 0.6141(2) 0.3858(2) 0.19578(11) 0.0383(5) Uani 1 1 d . . . . .
C9 C 0.7585(3) 0.4014(2) 0.28865(11) 0.0412(5) Uani 1 1 d . . . . .
H9 H 0.7702 0.3930 0.3356 0.049 Uiso 1 1 calc R U . . .
C16 C 0.2419(3) 0.7704(2) 0.04183(12) 0.0485(6) Uani 1 1 d . . . . .
C12 C 0.7238(3) 0.4255(2) 0.14842(11) 0.0402(5) Uani 1 1 d . . . . .
H12 H 0.7125 0.4331 0.1015 0.048 Uiso 1 1 calc R U . . .
N1 N 1.4123(4) 0.7079(3) 0.51087(12) 0.0771(8) Uani 1 1 d . . . . .
C31 C 0.1751(3) 0.1760(2) 0.12301(11) 0.0481(6) Uani 1 1 d . . . . .
H31A H 0.1680 0.2476 0.1448 0.058 Uiso 1 1 calc R U . . .
H31B H 0.2891 0.1246 0.1190 0.058 Uiso 1 1 calc R U . . .
C23 C 0.1759(3) 0.0555(2) 0.35823(12) 0.0488(6) Uani 1 1 d . . . . .
H23A H 0.0979 0.0128 0.3792 0.059 Uiso 1 1 calc R U . . .
H23B H 0.2834 -0.0114 0.3630 0.059 Uiso 1 1 calc R U . . .
C29 C 0.0627(3) -0.0796(2) 0.27064(12) 0.0455(5) Uani 1 1 d . . . . .
H29A H 0.0704 -0.1376 0.2398 0.055 Uiso 1 1 calc R U . . .
H29B H 0.1155 -0.1349 0.3135 0.055 Uiso 1 1 calc R U . . .
C6 C 1.2171(3) 0.5709(2) 0.37013(11) 0.0408(5) Uani 1 1 d . . . . .
O1 O 1.3297(4) 0.7382(3) 0.56066(11) 0.1116(10) Uani 1 1 d . . . . .
C7 C 1.0135(3) 0.5078(2) 0.31921(11) 0.0411(5) Uani 1 1 d . . . . .
C32 C 0.1002(4) 0.2331(3) 0.05189(12) 0.0609(7) Uani 1 1 d . . . . .
H32A H 0.1065 0.1607 0.0309 0.073 Uiso 1 1 calc R U . . .
H32B H -0.0139 0.2836 0.0565 0.073 Uiso 1 1 calc R U . . .
C4 C 1.3652(3) 0.5933(2) 0.35670(12) 0.0453(5) Uani 1 1 d . . . . .
H4 H 1.4206 0.5788 0.3158 0.054 Uiso 1 1 calc R U . . .
C3 C 1.4308(3) 0.6359(2) 0.40235(13) 0.0531(6) Uani 1 1 d . . . . .
H3 H 1.5303 0.6497 0.3931 0.064 Uiso 1 1 calc R U . . .
C5 C 1.1357(3) 0.5909(3) 0.43222(12) 0.0541(6) Uani 1 1 d . . . . .
H5 H 1.0381 0.5742 0.4426 0.065 Uiso 1 1 calc R U . . .
C1 C 1.3465(3) 0.6583(2) 0.46254(12) 0.0548(6) Uani 1 1 d . . . . .
C2 C 1.2011(4) 0.6352(3) 0.47773(12) 0.0607(7) Uani 1 1 d . . . . .
H2 H 1.1470 0.6497 0.5189 0.073 Uiso 1 1 calc R U . . .
C17 C 0.2561(4) 0.8743(3) -0.01847(14) 0.0699(8) Uani 1 1 d . . . . .
H17A H 0.1497 0.9281 -0.0363 0.105 Uiso 1 1 calc R U . . .
H17B H 0.3210 0.8334 -0.0536 0.105 Uiso 1 1 calc R U . . .
H17C H 0.3068 0.9291 -0.0047 0.105 Uiso 1 1 calc R U . . .
C20 C 0.3843(3) -0.1591(2) 0.18733(14) 0.0537(6) Uani 1 1 d . . . . .
H20A H 0.3492 -0.1113 0.1407 0.064 Uiso 1 1 calc R U . . .
H20B H 0.3310 -0.2252 0.2022 0.064 Uiso 1 1 calc R U . . .
O2 O 1.5462(4) 0.7180(3) 0.49880(14) 0.1140(10) Uani 1 1 d . . . . .
C25 C 0.2068(5) 0.1080(4) 0.47104(16) 0.0920(11) Uani 1 1 d . . . . .
H25A H 0.1308 0.0647 0.4923 0.138 Uiso 1 1 calc R U . . .
H25B H 0.1973 0.1799 0.4923 0.138 Uiso 1 1 calc R U . . .
H25C H 0.3154 0.0454 0.4769 0.138 Uiso 1 1 calc R U . . .
C26 C -0.3609(4) -0.0449(4) 0.35159(17) 0.0891(11) Uani 1 1 d . . . . .
H26A H -0.3621 0.0155 0.3794 0.134 Uiso 1 1 calc R U . . .
H26B H -0.4040 -0.1112 0.3779 0.134 Uiso 1 1 calc R U . . .
H26C H -0.4264 0.0031 0.3114 0.134 Uiso 1 1 calc R U . . .
C19 C 0.5675(3) -0.2275(3) 0.18793(17) 0.0689(8) Uani 1 1 d . . . . .
H19A H 0.6033 -0.2620 0.2355 0.083 Uiso 1 1 calc R U . . .
H19B H 0.5928 -0.3026 0.1665 0.083 Uiso 1 1 calc R U . . .
C28 C -0.1155(3) -0.0125(3) 0.28569(15) 0.0579(7) Uani 1 1 d . . . . .
H28A H -0.1262 0.0575 0.3093 0.069 Uiso 1 1 calc R U . . .
H28B H -0.1744 0.0277 0.2426 0.069 Uiso 1 1 calc R U . . .
C24 C 0.1703(4) 0.1616(3) 0.39510(14) 0.0683(8) Uani 1 1 d . . . . .
H24A H 0.0630 0.2288 0.3895 0.082 Uiso 1 1 calc R U . . .
H24B H 0.2486 0.2039 0.3739 0.082 Uiso 1 1 calc R U . . .
C27 C -0.1893(4) -0.1107(3) 0.32994(17) 0.0739(8) Uani 1 1 d . . . . .
H27A H -0.1879 -0.1757 0.3043 0.089 Uiso 1 1 calc R U . . .
H27B H -0.1232 -0.1575 0.3708 0.089 Uiso 1 1 calc R U . . .
C33 C 0.1821(5) 0.3216(4) 0.00500(17) 0.1074(14) Uani 1 1 d . . . . .
H33A H 0.1650 0.3991 0.0226 0.161 Uiso 1 1 calc R U . . .
H33B H 0.1368 0.3477 -0.0404 0.161 Uiso 1 1 calc R U . . .
H33C H 0.2966 0.2743 0.0029 0.161 Uiso 1 1 calc R U . . .
C18 C 0.6617(4) -0.1402(4) 0.1517(2) 0.1018(12) Uani 1 1 d . . . . .
H18A H 0.7754 -0.1917 0.1518 0.153 Uiso 1 1 calc R U . . .
H18B H 0.6455 -0.0699 0.1750 0.153 Uiso 1 1 calc R U . . .
H18C H 0.6249 -0.1030 0.1049 0.153 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 O5 1.4407(17) . ?
S1 O4 1.4446(17) . ?
S1 N4 1.582(2) . ?
S1 C13 1.773(2) . ?
O6 C16 1.355(3) . ?
O6 N5 1.430(3) . ?
N6 C30 1.519(3) . ?
N6 C21 1.520(3) . ?
N6 C22 1.520(3) . ?
N6 C29 1.521(3) . ?
O3 C7 1.213(3) . ?
N4 C14 1.378(3) . ?
N3 C7 1.362(3) . ?
N3 C8 1.398(3) . ?
N3 H3N 0.8600 . ?
N5 C14 1.317(3) . ?
N2 C7 1.380(3) . ?
N2 C6 1.390(3) . ?
N2 H2N 0.8600 . ?
C22 C23 1.516(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C21 C20 1.505(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C14 C15 1.439(3) . ?
C10 C12 1.377(3) . ?
C10 C8 1.385(3) . ?
C10 H10 0.9300 . ?
C30 C31 1.515(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C15 C16 1.334(3) . ?
C15 H15 0.9300 . ?
C8 C9 1.401(3) . ?
C11 C9 1.379(3) . ?
C11 C13 1.386(3) . ?
C11 H11 0.9300 . ?
C13 C12 1.391(3) . ?
C9 H9 0.9300 . ?
C16 C17 1.477(3) . ?
C12 H12 0.9300 . ?
N1 O2 1.214(4) . ?
N1 O1 1.219(4) . ?
N1 C1 1.459(3) . ?
C31 C32 1.513(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C23 C24 1.507(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C29 C28 1.516(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C6 C4 1.394(3) . ?
C6 C5 1.399(3) . ?
C32 C33 1.504(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C4 C3 1.365(3) . ?
C4 H4 0.9300 . ?
C3 C1 1.381(4) . ?
C3 H3 0.9300 . ?
C5 C2 1.374(4) . ?
C5 H5 0.9300 . ?
C1 C2 1.377(4) . ?
C2 H2 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C20 C19 1.519(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C25 C24 1.507(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.501(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C19 C18 1.495(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C28 C27 1.512(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
O5 S1 O4 117.04(11) . . ?
O5 S1 N4 113.78(10) . . ?
O4 S1 N4 106.54(11) . . ?
O5 S1 C13 106.05(10) . . ?
O4 S1 C13 105.73(10) . . ?
N4 S1 C13 107.01(10) . . ?
C16 O6 N5 108.32(17) . . ?
C30 N6 C21 111.12(16) . . ?
C30 N6 C22 109.45(16) . . ?
C21 N6 C22 107.52(15) . . ?
C30 N6 C29 108.43(16) . . ?
C21 N6 C29 109.66(16) . . ?
C22 N6 C29 110.66(16) . . ?
C14 N4 S1 121.04(15) . . ?
C7 N3 C8 126.86(17) . . ?
C7 N3 H3N 116.6 . . ?
C8 N3 H3N 116.6 . . ?
C14 N5 O6 105.65(17) . . ?
C7 N2 C6 128.12(18) . . ?
C7 N2 H2N 115.9 . . ?
C6 N2 H2N 115.9 . . ?
C23 C22 N6 115.61(18) . . ?
C23 C22 H22A 108.4 . . ?
N6 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
N6 C22 H22B 108.4 . . ?
H22A C22 H22B 107.4 . . ?
C20 C21 N6 116.79(18) . . ?
C20 C21 H21A 108.1 . . ?
N6 C21 H21A 108.1 . . ?
C20 C21 H21B 108.1 . . ?
N6 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
N5 C14 N4 116.57(19) . . ?
N5 C14 C15 110.4(2) . . ?
N4 C14 C15 133.1(2) . . ?
C12 C10 C8 121.05(19) . . ?
C12 C10 H10 119.5 . . ?
C8 C10 H10 119.5 . . ?
C31 C30 N6 116.62(18) . . ?
C31 C30 H30A 108.1 . . ?
N6 C30 H30A 108.1 . . ?
C31 C30 H30B 108.1 . . ?
N6 C30 H30B 108.1 . . ?
H30A C30 H30B 107.3 . . ?
C16 C15 C14 105.7(2) . . ?
C16 C15 H15 127.2 . . ?
C14 C15 H15 127.2 . . ?
C10 C8 N3 117.61(18) . . ?
C10 C8 C9 119.3(2) . . ?
N3 C8 C9 123.07(19) . . ?
C9 C11 C13 120.81(19) . . ?
C9 C11 H11 119.6 . . ?
C13 C11 H11 119.6 . . ?
C11 C13 C12 119.6(2) . . ?
C11 C13 S1 119.15(15) . . ?
C12 C13 S1 121.19(17) . . ?
C11 C9 C8 119.6(2) . . ?
C11 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C15 C16 O6 110.0(2) . . ?
C15 C16 C17 133.9(2) . . ?
O6 C16 C17 116.1(2) . . ?
C10 C12 C13 119.7(2) . . ?
C10 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
O2 N1 O1 123.5(3) . . ?
O2 N1 C1 118.0(3) . . ?
O1 N1 C1 118.5(3) . . ?
C32 C31 C30 110.1(2) . . ?
C32 C31 H31A 109.6 . . ?
C30 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
C30 C31 H31B 109.6 . . ?
H31A C31 H31B 108.2 . . ?
C24 C23 C22 111.0(2) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C28 C29 N6 115.02(18) . . ?
C28 C29 H29A 108.5 . . ?
N6 C29 H29A 108.5 . . ?
C28 C29 H29B 108.5 . . ?
N6 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
N2 C6 C4 116.98(19) . . ?
N2 C6 C5 124.0(2) . . ?
C4 C6 C5 119.0(2) . . ?
O3 C7 N3 125.1(2) . . ?
O3 C7 N2 124.2(2) . . ?
N3 C7 N2 110.70(18) . . ?
C33 C32 C31 113.2(2) . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.8 . . ?
C3 C4 C6 121.4(2) . . ?
C3 C4 H4 119.3 . . ?
C6 C4 H4 119.3 . . ?
C4 C3 C1 118.7(2) . . ?
C4 C3 H3 120.6 . . ?
C1 C3 H3 120.6 . . ?
C2 C5 C6 119.5(2) . . ?
C2 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C2 C1 C3 121.3(2) . . ?
C2 C1 N1 119.3(2) . . ?
C3 C1 N1 119.4(3) . . ?
C5 C2 C1 120.1(2) . . ?
C5 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C20 C19 110.6(2) . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C18 C19 C20 114.5(3) . . ?
C18 C19 H19A 108.6 . . ?
C20 C19 H19A 108.6 . . ?
C18 C19 H19B 108.6 . . ?
C20 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C27 C28 C29 111.3(2) . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C23 C24 C25 112.9(3) . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C26 C27 C28 112.5(3) . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.790
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.292



####################################################################### 
# 
# 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_SMZT_TBAI
_database_code_depnum_ccdc_archive 'CCDC 2126026'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2021-12-03 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H59 I N6 O6 S'
_chemical_formula_weight         842.86

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'
I I -0.4742 1.8119 '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                   9.4076(13)
_cell_length_b                   9.9862(12)
_cell_length_c                   24.181(3)
_cell_angle_alpha                101.513(4)
_cell_angle_beta                 90.566(5)
_cell_angle_gamma                104.734(4)
_cell_volume                     2148.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      20.34

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.841
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63801
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.722
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7609
_reflns_number_gt                4508
_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.4834P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7609
_refine_ls_number_parameters     466
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1807
_refine_ls_wR_factor_gt          0.1446
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.004
_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
I1 I 0.89233(4) 0.46339(4) 0.29460(2) 0.0931(2) Uani 1 1 d . . . . .
S1 S 0.48367(18) 0.05436(14) 0.12998(6) 0.0789(4) Uani 1 1 d . . . . .
O3 O 0.3661(4) 0.3866(4) 0.39668(15) 0.0861(11) Uani 1 1 d . . . . .
O4 O 0.5896(5) -0.0056(4) 0.15036(17) 0.1011(13) Uani 1 1 d . . . . .
N2 N 0.1661(4) 0.4757(5) 0.40169(17) 0.0711(11) Uani 1 1 d . . . . .
H2N H 0.0874 0.4722 0.3824 0.085 Uiso 1 1 calc R U . . .
O5 O 0.3710(5) -0.0310(4) 0.08934(16) 0.0949(12) Uani 1 1 d . . . . .
N3 N 0.2056(5) 0.3387(5) 0.31979(18) 0.0750(12) Uani 1 1 d . . . . .
H3N H 0.1197 0.3452 0.3102 0.090 Uiso 1 1 calc R U . . .
O1 O 0.3393(5) 0.8500(4) 0.64640(18) 0.1009(13) Uani 1 1 d . . . . .
O2 O 0.1230(6) 0.8764(5) 0.63116(19) 0.1132(15) Uani 1 1 d . . . . .
N1 N 0.2254(6) 0.8244(5) 0.6168(2) 0.0844(13) Uani 1 1 d . . . . .
N4 N 0.5775(5) 0.1822(4) 0.10101(18) 0.0751(12) Uani 1 1 d . . . . .
N6 N 0.5063(5) 0.2539(4) 0.72451(18) 0.0712(11) Uani 1 1 d . . . . .
C6 C 0.1859(5) 0.5592(5) 0.4558(2) 0.0640(12) Uani 1 1 d . . . . .
C4 C 0.0862(6) 0.6384(6) 0.4711(2) 0.0716(14) Uani 1 1 d . . . . .
H4 H 0.0099 0.6330 0.4453 0.086 Uiso 1 1 calc R U . . .
C7 C 0.2560(6) 0.3985(5) 0.3751(2) 0.0646(12) Uani 1 1 d . . . . .
C8 C 0.2759(6) 0.2694(5) 0.2775(2) 0.0649(12) Uani 1 1 d . . . . .
C3 C 0.0976(6) 0.7242(6) 0.5231(2) 0.0762(14) Uani 1 1 d . . . . .
H3 H 0.0293 0.7763 0.5330 0.091 Uiso 1 1 calc R U . . .
C5 C 0.2985(6) 0.5678(6) 0.4950(2) 0.0701(13) Uani 1 1 d . . . . .
H5 H 0.3654 0.5138 0.4857 0.084 Uiso 1 1 calc R U . . .
C2 C 0.3119(6) 0.6554(6) 0.5475(2) 0.0730(14) Uani 1 1 d . . . . .
H2A H 0.3881 0.6619 0.5735 0.088 Uiso 1 1 calc R U . . .
C1 C 0.2115(6) 0.7329(5) 0.5609(2) 0.0665(13) Uani 1 1 d . . . . .
O6 O 0.4249(9) 0.3967(6) 0.0360(3) 0.170(3) Uani 1 1 d . . . . .
C9 C 0.4174(6) 0.2540(6) 0.2844(2) 0.0739(14) Uani 1 1 d . . . . .
H9 H 0.4696 0.2883 0.3194 0.089 Uiso 1 1 calc R U . . .
C34 C 0.5938(6) 0.1473(6) 0.7014(3) 0.0820(16) Uani 1 1 d . . . . .
H34A H 0.6218 0.1094 0.7326 0.098 Uiso 1 1 calc R U . . .
H34B H 0.5289 0.0693 0.6749 0.098 Uiso 1 1 calc R U . . .
C14 C 0.4997(7) 0.2396(6) 0.0672(2) 0.0802(15) Uani 1 1 d . . . . .
C10 C 0.1978(6) 0.2150(6) 0.2255(2) 0.0805(16) Uani 1 1 d . . . . .
H10 H 0.1028 0.2243 0.2206 0.097 Uiso 1 1 calc R U . . .
C13 C 0.4020(6) 0.1332(5) 0.1875(2) 0.0677(13) Uani 1 1 d . . . . .
C33 C 0.3706(6) 0.1716(6) 0.7480(2) 0.0770(15) Uani 1 1 d . . . . .
H33A H 0.3153 0.0980 0.7173 0.092 Uiso 1 1 calc R U . . .
H33B H 0.4027 0.1249 0.7755 0.092 Uiso 1 1 calc R U . . .
C12 C 0.4802(6) 0.1881(5) 0.2393(2) 0.0721(14) Uani 1 1 d . . . . .
H12 H 0.5759 0.1804 0.2437 0.086 Uiso 1 1 calc R U . . .
C11 C 0.2616(6) 0.1469(6) 0.1810(2) 0.0809(15) Uani 1 1 d . . . . .
H11 H 0.2088 0.1100 0.1463 0.097 Uiso 1 1 calc R U . . .
C24 C 0.3737(8) 0.2198(7) 0.6290(3) 0.0984(19) Uani 1 1 d . . . . .
H24A H 0.2811 0.1702 0.6415 0.118 Uiso 1 1 calc R U . . .
H24B H 0.4262 0.1500 0.6137 0.118 Uiso 1 1 calc R U . . .
C26 C 0.5981(7) 0.3720(6) 0.7704(3) 0.0910(18) Uani 1 1 d . . . . .
H26A H 0.5426 0.4415 0.7818 0.109 Uiso 1 1 calc R U . . .
H26B H 0.6864 0.4184 0.7542 0.109 Uiso 1 1 calc R U . . .
C27 C 0.6441(7) 0.3277(7) 0.8232(3) 0.0994(19) Uani 1 1 d . . . . .
H27A H 0.5577 0.2983 0.8438 0.119 Uiso 1 1 calc R U . . .
H27B H 0.6846 0.2469 0.8118 0.119 Uiso 1 1 calc R U . . .
C25 C 0.4634(7) 0.3216(6) 0.6791(2) 0.0833(16) Uani 1 1 d . . . . .
H25A H 0.5524 0.3759 0.6658 0.100 Uiso 1 1 calc R U . . .
H25B H 0.4076 0.3874 0.6955 0.100 Uiso 1 1 calc R U . . .
N5 N 0.5075(10) 0.3737(7) 0.0808(3) 0.148(3) Uani 1 1 d . . . . .
C15 C 0.4168(8) 0.1786(7) 0.0167(3) 0.0998(19) Uani 1 1 d . . . . .
H15 H 0.3971 0.0834 -0.0008 0.120 Uiso 1 1 calc R U . . .
C16 C 0.3720(9) 0.2705(9) -0.0019(3) 0.107(2) Uani 1 1 d . . . . .
C32 C 0.2683(7) 0.2529(7) 0.7754(3) 0.0957(18) Uani 1 1 d . . . . .
H32A H 0.2412 0.3074 0.7500 0.115 Uiso 1 1 calc R U . . .
H32B H 0.3169 0.3184 0.8095 0.115 Uiso 1 1 calc R U . . .
C35 C 0.7291(8) 0.2012(8) 0.6726(3) 0.112(2) Uani 1 1 d . . . . .
H35A H 0.7976 0.2786 0.6981 0.135 Uiso 1 1 calc R U . . .
H35B H 0.7046 0.2351 0.6397 0.135 Uiso 1 1 calc R U . . .
C23 C 0.3426(9) 0.2927(8) 0.5828(3) 0.120(2) Uani 1 1 d . . . . .
H23A H 0.2835 0.3571 0.5973 0.144 Uiso 1 1 calc R U . . .
H23B H 0.4351 0.3486 0.5726 0.144 Uiso 1 1 calc R U . . .
C28 C 0.7557(9) 0.4435(8) 0.8615(3) 0.124(3) Uani 1 1 d . . . . .
H28A H 0.7171 0.5258 0.8715 0.149 Uiso 1 1 calc R U . . .
H28B H 0.8440 0.4699 0.8415 0.149 Uiso 1 1 calc R U . . .
C31 C 0.1308(8) 0.1515(8) 0.7901(3) 0.113(2) Uani 1 1 d . . . . .
H31A H 0.0861 0.0838 0.7560 0.135 Uiso 1 1 calc R U . . .
H31B H 0.1593 0.0991 0.8162 0.135 Uiso 1 1 calc R U . . .
C29 C 0.7950(10) 0.4007(9) 0.9147(3) 0.136(3) Uani 1 1 d . . . . .
H29A H 0.7164 0.4006 0.9397 0.204 Uiso 1 1 calc R U . . .
H29B H 0.8837 0.4666 0.9330 0.204 Uiso 1 1 calc R U . . .
H29C H 0.8102 0.3075 0.9054 0.204 Uiso 1 1 calc R U . . .
C22 C 0.2637(11) 0.1915(10) 0.5308(3) 0.144(3) Uani 1 1 d . . . . .
H22A H 0.3211 0.1268 0.5163 0.216 Uiso 1 1 calc R U . . .
H22B H 0.2500 0.2434 0.5026 0.216 Uiso 1 1 calc R U . . .
H22C H 0.1695 0.1395 0.5400 0.216 Uiso 1 1 calc R U . . .
C36 C 0.7989(11) 0.0730(12) 0.6543(6) 0.182(5) Uani 1 1 d D . . . .
H36A H 0.8594 0.0700 0.6865 0.218 Uiso 1 1 calc R U . . .
H36B H 0.7188 -0.0127 0.6476 0.218 Uiso 1 1 calc R U . . .
C30 C 0.0233(10) 0.2204(11) 0.8152(4) 0.156(4) Uani 1 1 d . . . . .
H30A H 0.0694 0.2951 0.8465 0.234 Uiso 1 1 calc R U . . .
H30B H -0.0538 0.1528 0.8283 0.234 Uiso 1 1 calc R U . . .
H30C H -0.0177 0.2592 0.7875 0.234 Uiso 1 1 calc R U . . .
C17 C 0.2854(12) 0.2804(11) -0.0524(4) 0.158(4) Uani 1 1 d . . . . .
H17A H 0.2355 0.1869 -0.0727 0.236 Uiso 1 1 calc R U . . .
H17B H 0.3508 0.3283 -0.0767 0.236 Uiso 1 1 calc R U . . .
H17C H 0.2143 0.3323 -0.0403 0.236 Uiso 1 1 calc R U . . .
C37 C 0.884(3) 0.066(2) 0.6075(6) 0.372(16) Uani 1 1 d D . . . .
H37A H 0.8224 0.0475 0.5736 0.558 Uiso 1 1 calc R U . . .
H37B H 0.9315 -0.0095 0.6061 0.558 Uiso 1 1 calc R U . . .
H37C H 0.9577 0.1538 0.6106 0.558 Uiso 1 1 calc R U . . .
C18 C 0.7126(8) 0.2832(7) 0.1340(3) 0.103(2) Uani 1 1 d . . . . .
H18A H 0.6872 0.3669 0.1545 0.124 Uiso 1 1 calc R U . . .
H18B H 0.7480 0.2383 0.1614 0.124 Uiso 1 1 calc R U . . .
C19 C 0.8304(10) 0.3248(12) 0.0960(4) 0.174(5) Uani 1 1 d . . . . .
H19A H 0.8068 0.3996 0.0805 0.209 Uiso 1 1 calc R U . . .
H19B H 0.9195 0.3687 0.1203 0.209 Uiso 1 1 calc R U . . .
C20 C 0.8701(12) 0.2343(16) 0.0503(6) 0.245(8) Uani 1 1 d D . . . .
H20A H 0.9258 0.2886 0.0249 0.294 Uiso 1 1 calc R U . . .
H20B H 0.7827 0.1694 0.0294 0.294 Uiso 1 1 calc R U . . .
C21 C 0.968(2) 0.1486(15) 0.0754(9) 0.347(15) Uani 1 1 d D . . . .
H21A H 1.0212 0.2060 0.1096 0.521 Uiso 1 1 calc R U . . .
H21B H 1.0361 0.1249 0.0483 0.521 Uiso 1 1 calc R U . . .
H21C H 0.9051 0.0634 0.0834 0.521 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 O5 1.414(4) . ?
S1 O4 1.417(4) . ?
S1 N4 1.642(4) . ?
S1 C13 1.743(5) . ?
O3 C7 1.198(6) . ?
N2 C7 1.366(6) . ?
N2 C6 1.387(6) . ?
N2 H2N 0.8600 . ?
N3 C7 1.377(6) . ?
N3 C8 1.387(6) . ?
N3 H3N 0.8600 . ?
O1 N1 1.224(6) . ?
O2 N1 1.227(6) . ?
N1 C1 1.455(7) . ?
N4 C14 1.386(7) . ?
N4 C18 1.509(7) . ?
N6 C25 1.501(7) . ?
N6 C33 1.515(6) . ?
N6 C26 1.520(7) . ?
N6 C34 1.529(7) . ?
C6 C4 1.382(7) . ?
C6 C5 1.388(7) . ?
C4 C3 1.360(7) . ?
C4 H4 0.9300 . ?
C8 C10 1.387(7) . ?
C8 C9 1.390(7) . ?
C3 C1 1.376(7) . ?
C3 H3 0.9300 . ?
C5 C2 1.374(7) . ?
C5 H5 0.9300 . ?
C2 C1 1.369(7) . ?
C2 H2A 0.9300 . ?
O6 C16 1.374(9) . ?
O6 N5 1.416(8) . ?
C9 C12 1.376(7) . ?
C9 H9 0.9300 . ?
C34 C35 1.489(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C14 N5 1.296(8) . ?
C14 C15 1.382(8) . ?
C10 C11 1.382(8) . ?
C10 H10 0.9300 . ?
C13 C11 1.373(7) . ?
C13 C12 1.383(7) . ?
C33 C32 1.491(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C24 C25 1.504(8) . ?
C24 C23 1.514(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C26 C27 1.524(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.494(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C15 C16 1.259(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.494(10) . ?
C32 C31 1.521(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C35 C36 1.573(11) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C23 C22 1.500(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C28 C29 1.506(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C31 C30 1.437(11) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C36 C37 1.395(13) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C18 C19 1.478(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.399(13) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.594(12) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

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
O5 S1 O4 119.8(3) . . ?
O5 S1 N4 106.7(2) . . ?
O4 S1 N4 105.6(3) . . ?
O5 S1 C13 108.4(3) . . ?
O4 S1 C13 108.7(2) . . ?
N4 S1 C13 107.0(2) . . ?
C7 N2 C6 128.1(4) . . ?
C7 N2 H2N 115.9 . . ?
C6 N2 H2N 115.9 . . ?
C7 N3 C8 128.2(4) . . ?
C7 N3 H3N 115.9 . . ?
C8 N3 H3N 115.9 . . ?
O1 N1 O2 123.0(5) . . ?
O1 N1 C1 119.2(5) . . ?
O2 N1 C1 117.8(5) . . ?
C14 N4 C18 115.9(5) . . ?
C14 N4 S1 117.7(4) . . ?
C18 N4 S1 117.7(4) . . ?
C25 N6 C33 110.5(4) . . ?
C25 N6 C26 107.2(4) . . ?
C33 N6 C26 110.9(4) . . ?
C25 N6 C34 111.5(4) . . ?
C33 N6 C34 106.3(4) . . ?
C26 N6 C34 110.5(4) . . ?
C4 C6 N2 117.0(4) . . ?
C4 C6 C5 118.7(5) . . ?
N2 C6 C5 124.3(5) . . ?
C3 C4 C6 121.2(5) . . ?
C3 C4 H4 119.4 . . ?
C6 C4 H4 119.4 . . ?
O3 C7 N2 124.6(5) . . ?
O3 C7 N3 124.2(5) . . ?
N2 C7 N3 111.2(4) . . ?
C10 C8 N3 116.3(5) . . ?
C10 C8 C9 119.5(5) . . ?
N3 C8 C9 124.1(4) . . ?
C4 C3 C1 119.2(5) . . ?
C4 C3 H3 120.4 . . ?
C1 C3 H3 120.4 . . ?
C2 C5 C6 120.6(5) . . ?
C2 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C2 C5 119.1(5) . . ?
C1 C2 H2A 120.4 . . ?
C5 C2 H2A 120.4 . . ?
C2 C1 C3 121.3(5) . . ?
C2 C1 N1 118.8(5) . . ?
C3 C1 N1 119.9(5) . . ?
C16 O6 N5 108.9(5) . . ?
C12 C9 C8 120.0(5) . . ?
C12 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C35 C34 N6 116.6(5) . . ?
C35 C34 H34A 108.1 . . ?
N6 C34 H34A 108.1 . . ?
C35 C34 H34B 108.1 . . ?
N6 C34 H34B 108.1 . . ?
H34A C34 H34B 107.3 . . ?
N5 C14 C15 110.6(6) . . ?
N5 C14 N4 118.8(6) . . ?
C15 C14 N4 130.4(6) . . ?
C11 C10 C8 119.7(5) . . ?
C11 C10 H10 120.1 . . ?
C8 C10 H10 120.1 . . ?
C11 C13 C12 119.5(5) . . ?
C11 C13 S1 120.1(4) . . ?
C12 C13 S1 120.4(4) . . ?
C32 C33 N6 117.2(4) . . ?
C32 C33 H33A 108.0 . . ?
N6 C33 H33A 108.0 . . ?
C32 C33 H33B 108.0 . . ?
N6 C33 H33B 108.0 . . ?
H33A C33 H33B 107.3 . . ?
C9 C12 C13 120.5(5) . . ?
C9 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C13 C11 C10 120.8(5) . . ?
C13 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C25 C24 C23 112.6(5) . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
N6 C26 C27 116.0(5) . . ?
N6 C26 H26A 108.3 . . ?
C27 C26 H26A 108.3 . . ?
N6 C26 H26B 108.3 . . ?
C27 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C28 C27 C26 112.9(6) . . ?
C28 C27 H27A 109.0 . . ?
C26 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
C26 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
N6 C25 C24 114.9(4) . . ?
N6 C25 H25A 108.5 . . ?
C24 C25 H25A 108.5 . . ?
N6 C25 H25B 108.5 . . ?
C24 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C14 N5 O6 103.6(6) . . ?
C16 C15 C14 110.1(6) . . ?
C16 C15 H15 125.0 . . ?
C14 C15 H15 125.0 . . ?
C15 C16 O6 106.9(6) . . ?
C15 C16 C17 138.6(8) . . ?
O6 C16 C17 114.5(7) . . ?
C33 C32 C31 109.7(5) . . ?
C33 C32 H32A 109.7 . . ?
C31 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C34 C35 C36 106.3(6) . . ?
C34 C35 H35A 110.5 . . ?
C36 C35 H35A 110.5 . . ?
C34 C35 H35B 110.5 . . ?
C36 C35 H35B 110.5 . . ?
H35A C35 H35B 108.7 . . ?
C22 C23 C24 113.2(6) . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C27 C28 C29 112.4(6) . . ?
C27 C28 H28A 109.1 . . ?
C29 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.9 . . ?
C30 C31 C32 113.7(7) . . ?
C30 C31 H31A 108.8 . . ?
C32 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C37 C36 C35 120.4(9) . . ?
C37 C36 H36A 107.2 . . ?
C35 C36 H36A 107.2 . . ?
C37 C36 H36B 107.2 . . ?
C35 C36 H36B 107.2 . . ?
H36A C36 H36B 106.9 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C19 C18 N4 110.9(6) . . ?
C19 C18 H18A 109.5 . . ?
N4 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C18 125.8(10) . . ?
C20 C19 H19A 105.9 . . ?
C18 C19 H19A 105.9 . . ?
C20 C19 H19B 105.9 . . ?
C18 C19 H19B 105.9 . . ?
H19A C19 H19B 106.2 . . ?
C19 C20 C21 107.5(14) . . ?
C19 C20 H20A 110.2 . . ?
C21 C20 H20A 110.2 . . ?
C19 C20 H20B 110.2 . . ?
C21 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         0.686
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.095



