# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_PAZ
_database_code_depnum_ccdc_archive 'CCDC 2050556'
loop_
_audit_author_name
_audit_author_address
'Sunil Rai'
;CSIR National Chemical Laboratory, Pune
India
;
_audit_update_record             
;
2020-12-16 deposited with the CCDC.	2021-08-19 downloaded from the CCDC.
;
_audit_creation_date             2020-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H23 N7 O2 S'
_chemical_formula_sum            'C21 H23 N7 O2 S'
_chemical_formula_weight         437.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.3361(4)
_cell_length_b                   11.8575(7)
_cell_length_c                   12.8075(8)
_cell_angle_alpha                70.641(2)
_cell_angle_beta                 78.588(2)
_cell_angle_gamma                76.401(2)
_cell_volume                     1012.86(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.944
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6773
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0995 before and 0.0750 after correction.
The Ratio of minimum to maximum transmission is 0.9078.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44513
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.518
_diffrn_reflns_theta_min         2.865
_diffrn_ambient_temperature      99.95
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4144
_reflns_number_total             6154
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         6154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0756
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0743P)²+1.9870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1936
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C21(H21A,H21B,H21C), C10(H10A,H10B,H10C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C16(H16), C17(H17), C13(H13), C12(H12), C8(H8), C6(H6A), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.71122(9) 0.12771(6) -0.02274(6) 0.01798(17) Uani 1 1 d . . . . .
N7 N 0.7258(4) -0.0038(2) 0.0676(2) 0.0218(5) Uani 1 1 d . . . . .
O1 O 0.8960(3) 0.14005(19) -0.08348(17) 0.0211(4) Uani 1 1 d . . . . .
N1 N -0.3046(4) 1.0656(3) 0.4921(2) 0.0283(6) Uani 1 1 d . . . . .
O2 O 0.5600(3) 0.14507(19) -0.08634(18) 0.0215(4) Uani 1 1 d . . . . .
N4 N 0.1665(3) 0.5536(2) 0.2256(2) 0.0174(5) Uani 1 1 d . . . . .
N5 N -0.0756(3) 0.5748(2) 0.1151(2) 0.0185(5) Uani 1 1 d . . . . .
N6 N 0.2155(3) 0.4575(2) 0.0881(2) 0.0185(5) Uani 1 1 d . . . . .
N3 N 0.1167(3) 0.6387(2) 0.3680(2) 0.0220(5) Uani 1 1 d . . . . .
C20 C 0.4634(4) 0.3033(3) 0.0470(2) 0.0177(5) Uani 1 1 d . . . . .
H20 H 0.382546 0.290300 0.004193 0.021 Uiso 1 1 calc R . . . .
C14 C 0.1002(4) 0.5317(3) 0.1454(2) 0.0174(5) Uani 1 1 d . . . . .
C15 C 0.3984(4) 0.3914(3) 0.1026(2) 0.0173(5) Uani 1 1 d . . . . .
C11 C 0.0463(4) 0.6207(3) 0.2847(2) 0.0181(5) Uani 1 1 d . . . . .
C19 C 0.6443(4) 0.2345(3) 0.0533(2) 0.0175(5) Uani 1 1 d . . . . .
C16 C 0.5202(4) 0.4067(3) 0.1659(2) 0.0196(6) Uani 1 1 d . . . . .
H16 H 0.480852 0.466242 0.204372 0.023 Uiso 1 1 calc R . . . .
C18 C 0.7694(4) 0.2472(3) 0.1172(2) 0.0187(5) Uani 1 1 d . . . . .
C7 C 0.0147(4) 0.7241(3) 0.4256(3) 0.0205(6) Uani 1 1 d . . . . .
C17 C 0.7000(4) 0.3344(3) 0.1724(2) 0.0194(6) Uani 1 1 d . . . . .
H17 H 0.779284 0.345435 0.217234 0.023 Uiso 1 1 calc R . . . .
C13 C -0.1928(4) 0.6382(3) 0.1790(2) 0.0204(6) Uani 1 1 d . . . . .
H13 H -0.319692 0.667296 0.163366 0.024 Uiso 1 1 calc R . . . .
C12 C -0.1435(4) 0.6642(3) 0.2650(3) 0.0208(6) Uani 1 1 d . . . . .
H12 H -0.231817 0.708697 0.308606 0.025 Uiso 1 1 calc R . . . .
C9 C -0.1431(4) 0.9205(3) 0.4351(3) 0.0257(6) Uani 1 1 d . . . . .
C21 C 0.9657(4) 0.1748(3) 0.1281(3) 0.0235(6) Uani 1 1 d . . . . .
H21A H 0.992402 0.117626 0.084225 0.035 Uiso 1 1 calc R . . . .
H21B H 1.057083 0.229890 0.100515 0.035 Uiso 1 1 calc R . . . .
H21C H 0.975906 0.129540 0.206754 0.035 Uiso 1 1 calc R . . . .
C3 C -0.2911(4) 0.9743(3) 0.5861(3) 0.0266(7) Uani 1 1 d . . . . .
C8 C -0.0372(4) 0.8427(3) 0.3693(3) 0.0238(6) Uani 1 1 d . . . . .
H8 H -0.005746 0.873222 0.290735 0.029 Uiso 1 1 calc R . . . .
C6 C -0.0268(4) 0.6781(3) 0.5438(3) 0.0252(6) Uani 1 1 d . . . . .
H6A H 0.014331 0.594095 0.579385 0.030 Uiso 1 1 calc R . . . .
C4 C -0.1828(4) 0.8729(3) 0.5525(3) 0.0246(6) Uani 1 1 d . . . . .
C10 C 0.3095(4) 0.5801(3) 0.3899(3) 0.0292(7) Uani 1 1 d . . . . .
H10A H 0.339126 0.601612 0.451481 0.044 Uiso 1 1 calc R . . . .
H10B H 0.320851 0.491730 0.410237 0.044 Uiso 1 1 calc R . . . .
H10C H 0.398047 0.607747 0.322816 0.044 Uiso 1 1 calc R . . . .
C5 C -0.1239(4) 0.7507(3) 0.6078(3) 0.0280(7) Uani 1 1 d . . . . .
H5 H -0.150072 0.719101 0.686619 0.034 Uiso 1 1 calc R . . . .
C2 C -0.3800(5) 0.9829(3) 0.7006(3) 0.0330(8) Uani 1 1 d . . . . .
H2A H -0.349903 0.903585 0.756214 0.050 Uiso 1 1 calc R . . . .
H2B H -0.330371 1.043586 0.717883 0.050 Uiso 1 1 calc R . . . .
H2C H -0.517572 1.007038 0.702190 0.050 Uiso 1 1 calc R . . . .
C1 C -0.3994(5) 1.1890(3) 0.4824(3) 0.0339(8) Uani 1 1 d . . . . .
H1A H -0.387953 1.237802 0.403726 0.051 Uiso 1 1 calc R . . . .
H1B H -0.533449 1.190091 0.512024 0.051 Uiso 1 1 calc R . . . .
H1C H -0.341403 1.223136 0.524971 0.051 Uiso 1 1 calc R . . . .
N2 N -0.2168(4) 1.0389(3) 0.3959(2) 0.0277(6) Uani 1 1 d . . . . .
H6 H 0.171(5) 0.448(3) 0.042(3) 0.019(9) Uiso 1 1 d . . . . .
H7A H 0.631(6) -0.042(4) 0.074(4) 0.049(12) Uiso 1 1 d . . . . .
H7B H 0.841(7) -0.046(5) 0.062(4) 0.060(14) 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 N7 1.598(3) . ?
S1 O1 1.437(2) . ?
S1 O2 1.4409(19) . ?
S1 C19 1.768(3) . ?
N7 H7A 0.89(5) . ?
N7 H7B 0.88(5) . ?
N1 C3 1.328(5) . ?
N1 C1 1.441(4) . ?
N1 N2 1.371(4) . ?
N4 C14 1.339(3) . ?
N4 C11 1.339(3) . ?
N5 C14 1.353(3) . ?
N5 C13 1.342(4) . ?
N6 C14 1.364(3) . ?
N6 C15 1.399(3) . ?
N6 H6 0.78(4) . ?
N3 C11 1.367(3) . ?
N3 C7 1.432(4) . ?
N3 C10 1.459(4) . ?
C20 H20 0.9500 . ?
C20 C15 1.397(4) . ?
C20 C19 1.386(4) . ?
C15 C16 1.396(4) . ?
C11 C12 1.408(4) . ?
C19 C18 1.407(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(4) . ?
C18 C17 1.387(4) . ?
C18 C21 1.500(4) . ?
C7 C8 1.352(4) . ?
C7 C6 1.425(4) . ?
C17 H17 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.368(4) . ?
C12 H12 0.9500 . ?
C9 C8 1.443(4) . ?
C9 C4 1.417(5) . ?
C9 N2 1.341(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C3 C4 1.420(4) . ?
C3 C2 1.509(5) . ?
C8 H8 0.9500 . ?
C6 H6A 0.9500 . ?
C6 C5 1.367(4) . ?
C4 C5 1.391(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C5 H5 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 S1 C19 106.40(14) . . ?
O1 S1 N7 108.38(13) . . ?
O1 S1 O2 117.41(13) . . ?
O1 S1 C19 108.21(12) . . ?
O2 S1 N7 108.76(13) . . ?
O2 S1 C19 107.15(12) . . ?
S1 N7 H7A 115(3) . . ?
S1 N7 H7B 111(3) . . ?
H7A N7 H7B 117(4) . . ?
C3 N1 C1 126.2(3) . . ?
C3 N1 N2 116.1(3) . . ?
N2 N1 C1 117.6(3) . . ?
C14 N4 C11 117.3(2) . . ?
C13 N5 C14 114.2(2) . . ?
C14 N6 C15 130.0(2) . . ?
C14 N6 H6 115(3) . . ?
C15 N6 H6 115(3) . . ?
C11 N3 C7 121.7(2) . . ?
C11 N3 C10 119.1(2) . . ?
C7 N3 C10 118.8(2) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C15 120.9(2) . . ?
N4 C14 N5 126.3(2) . . ?
N4 C14 N6 118.8(2) . . ?
N5 C14 N6 114.8(2) . . ?
C20 C15 N6 116.0(2) . . ?
C16 C15 N6 126.0(2) . . ?
C16 C15 C20 118.0(2) . . ?
N4 C11 N3 116.0(2) . . ?
N4 C11 C12 121.2(2) . . ?
N3 C11 C12 122.8(3) . . ?
C20 C19 S1 116.6(2) . . ?
C20 C19 C18 122.4(2) . . ?
C18 C19 S1 121.0(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C19 C18 C21 124.9(3) . . ?
C17 C18 C19 115.3(2) . . ?
C17 C18 C21 119.8(2) . . ?
C8 C7 N3 120.8(3) . . ?
C8 C7 C6 122.3(3) . . ?
C6 C7 N3 116.9(3) . . ?
C16 C17 H17 118.2 . . ?
C18 C17 C16 123.7(2) . . ?
C18 C17 H17 118.2 . . ?
N5 C13 H13 117.5 . . ?
N5 C13 C12 125.0(3) . . ?
C12 C13 H13 117.5 . . ?
C11 C12 H12 122.1 . . ?
C13 C12 C11 115.8(3) . . ?
C13 C12 H12 122.1 . . ?
C4 C9 C8 120.4(3) . . ?
N2 C9 C8 126.2(3) . . ?
N2 C9 C4 113.3(3) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C3 C4 105.0(3) . . ?
N1 C3 C2 124.9(3) . . ?
C4 C3 C2 130.1(3) . . ?
C7 C8 C9 116.3(3) . . ?
C7 C8 H8 121.8 . . ?
C9 C8 H8 121.8 . . ?
C7 C6 H6A 118.9 . . ?
C5 C6 C7 122.2(3) . . ?
C5 C6 H6A 118.9 . . ?
C9 C4 C3 103.8(3) . . ?
C5 C4 C9 121.6(3) . . ?
C5 C4 C3 134.6(3) . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C5 C4 117.1(3) . . ?
C6 C5 H5 121.4 . . ?
C4 C5 H5 121.4 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C9 N2 N1 101.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C19 C18 C17 179.8(2) . . . . ?
S1 C19 C18 C21 -0.1(4) . . . . ?
N7 S1 C19 C20 -110.7(2) . . . . ?
N7 S1 C19 C18 68.9(3) . . . . ?
O1 S1 C19 C20 133.0(2) . . . . ?
O1 S1 C19 C18 -47.4(3) . . . . ?
N1 C3 C4 C9 0.1(3) . . . . ?
N1 C3 C4 C5 -177.2(3) . . . . ?
O2 S1 C19 C20 5.6(3) . . . . ?
O2 S1 C19 C18 -174.9(2) . . . . ?
N4 C11 C12 C13 -3.0(4) . . . . ?
N5 C13 C12 C11 0.7(5) . . . . ?
N6 C15 C16 C17 -179.7(3) . . . . ?
N3 C11 C12 C13 -179.6(3) . . . . ?
N3 C7 C8 C9 178.6(2) . . . . ?
N3 C7 C6 C5 -179.8(3) . . . . ?
C20 C15 C16 C17 -0.5(4) . . . . ?
C20 C19 C18 C17 -0.7(4) . . . . ?
C20 C19 C18 C21 179.4(3) . . . . ?
C14 N4 C11 N3 178.3(3) . . . . ?
C14 N4 C11 C12 1.4(4) . . . . ?
C14 N5 C13 C12 2.8(4) . . . . ?
C14 N6 C15 C20 166.5(3) . . . . ?
C14 N6 C15 C16 -14.3(5) . . . . ?
C15 N6 C14 N4 3.8(5) . . . . ?
C15 N6 C14 N5 -175.1(3) . . . . ?
C15 C20 C19 S1 -179.0(2) . . . . ?
C15 C20 C19 C18 1.5(4) . . . . ?
C15 C16 C17 C18 1.2(5) . . . . ?
C11 N4 C14 N5 2.7(4) . . . . ?
C11 N4 C14 N6 -176.0(3) . . . . ?
C11 N3 C7 C8 -57.8(4) . . . . ?
C11 N3 C7 C6 122.8(3) . . . . ?
C19 C20 C15 N6 178.4(3) . . . . ?
C19 C20 C15 C16 -0.9(4) . . . . ?
C19 C18 C17 C16 -0.6(4) . . . . ?
C7 N3 C11 N4 169.7(3) . . . . ?
C7 N3 C11 C12 -13.4(4) . . . . ?
C7 C6 C5 C4 0.4(4) . . . . ?
C13 N5 C14 N4 -4.7(4) . . . . ?
C13 N5 C14 N6 174.1(3) . . . . ?
C9 C4 C5 C6 -0.3(4) . . . . ?
C21 C18 C17 C16 179.2(3) . . . . ?
C3 N1 N2 C9 0.0(3) . . . . ?
C3 C4 C5 C6 176.5(3) . . . . ?
C8 C7 C6 C5 0.8(4) . . . . ?
C8 C9 C4 C3 -178.6(3) . . . . ?
C8 C9 C4 C5 -0.9(4) . . . . ?
C8 C9 N2 N1 178.5(3) . . . . ?
C6 C7 C8 C9 -1.9(4) . . . . ?
C4 C9 C8 C7 1.9(4) . . . . ?
C4 C9 N2 N1 0.1(3) . . . . ?
C10 N3 C11 N4 -3.0(4) . . . . ?
C10 N3 C11 C12 173.8(3) . . . . ?
C10 N3 C7 C8 115.0(3) . . . . ?
C10 N3 C7 C6 -64.4(4) . . . . ?
C2 C3 C4 C9 178.7(3) . . . . ?
C2 C3 C4 C5 1.4(6) . . . . ?
C1 N1 C3 C4 -179.0(3) . . . . ?
C1 N1 C3 C2 2.3(5) . . . . ?
C1 N1 N2 C9 179.1(3) . . . . ?
N2 N1 C3 C4 0.0(3) . . . . ?
N2 N1 C3 C2 -178.7(3) . . . . ?
N2 C9 C8 C7 -176.3(3) . . . . ?
N2 C9 C4 C3 -0.1(3) . . . . ?
N2 C9 C4 C5 177.6(3) . . . . ?

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

data_PAZ_4HBA_H2O
_database_code_depnum_ccdc_archive 'CCDC 2050559'
loop_
_audit_author_name
_audit_author_address
'Sunil Rai'
;CSIR National Chemical Laboratory, Pune
India
;
_audit_update_record             
;
2020-12-16 deposited with the CCDC.	2021-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H24 N7 O2 S, C7 H5 O3, H2 O'
_chemical_formula_sum            'C28 H31 N7 O6 S'
_chemical_formula_weight         593.66

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                   16.2967(12)
_cell_length_b                   8.5063(5)
_cell_length_c                   21.3502(14)
_cell_angle_alpha                90
_cell_angle_beta                 108.210(2)
_cell_angle_gamma                90
_cell_volume                     2811.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6509
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      29.11

_exptl_crystal_description       Rod
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.172
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_process_details   'sadabs (bruker, 2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90142
_diffrn_reflns_av_unetI/netI     0.0902
_diffrn_reflns_av_R_equivalents  0.1719
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.597
_diffrn_reflns_theta_max         30.570
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8592
_reflns_number_gt                5144
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0754P)²+4.7863P] 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     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0081(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8592
_refine_ls_number_parameters     409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.2041
_refine_ls_wR_factor_gt          0.1651
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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 0.84111(5) 0.42352(9) 0.67027(4) 0.01992(18) Uani 1 1 d . . . . .
O5 O 0.66142(15) 0.8655(3) 0.23607(11) 0.0224(5) Uani 1 1 d . . . . .
O4 O 0.45532(13) 0.4340(2) 0.37929(10) 0.0199(4) Uani 1 1 d . . . . .
O3 O 0.58355(14) 0.4486(3) 0.45678(10) 0.0232(5) Uani 1 1 d . . . . .
O2 O 0.81593(14) 0.5185(3) 0.61183(10) 0.0247(5) Uani 1 1 d . . . . .
O1 O 0.92346(14) 0.3462(3) 0.68784(12) 0.0298(5) Uani 1 1 d . . . . .
N6 N 0.54476(16) 0.2343(3) 0.53783(12) 0.0182(5) Uani 1 1 d . . . . .
N5 N 0.40938(16) 0.2439(3) 0.46336(12) 0.0192(5) Uani 1 1 d . . . . .
N4 N 0.43753(15) 0.0720(3) 0.55454(12) 0.0176(5) Uani 1 1 d . . . . .
N3 N 0.32937(16) -0.0751(3) 0.57125(12) 0.0201(5) Uani 1 1 d . . . . .
N2 N 0.06647(16) -0.0585(3) 0.63336(13) 0.0240(6) Uani 1 1 d . . . . .
C10 C 0.35358(18) 0.0331(3) 0.53517(14) 0.0175(6) Uani 1 1 d . . . . .
C19 C 0.68442(18) 0.3030(3) 0.60624(14) 0.0170(6) Uani 1 1 d . . . . .
H19 H 0.681793 0.388691 0.577138 0.020 Uiso 1 1 calc R U . . .
C14 C 0.61435(18) 0.2009(3) 0.59468(14) 0.0168(5) Uani 1 1 d . . . . .
C18 C 0.75824(19) 0.2806(3) 0.66004(14) 0.0183(6) Uani 1 1 d . . . . .
C13 C 0.46330(19) 0.1794(3) 0.51978(14) 0.0166(5) Uani 1 1 d . . . . .
C27 C 0.53997(19) 0.7636(3) 0.26508(14) 0.0187(6) Uani 1 1 d . . . . .
H27 H 0.500732 0.821221 0.230361 0.022 Uiso 1 1 calc R U . . .
C7 C 0.23966(19) -0.1100(3) 0.56052(15) 0.0193(6) Uani 1 1 d . . . . .
C26 C 0.62839(19) 0.7762(3) 0.27587(14) 0.0191(6) Uani 1 1 d . . . . .
C28 C 0.5091(2) 0.6674(3) 0.30474(14) 0.0195(6) Uani 1 1 d . . . . .
H28 H 0.448593 0.655745 0.295900 0.023 Uiso 1 1 calc R U . . .
C5 C 0.11464(19) -0.0951(4) 0.59454(14) 0.0194(6) Uani 1 1 d . . . . .
C24 C 0.65431(19) 0.6053(3) 0.36973(14) 0.0199(6) Uani 1 1 d . . . . .
H24 H 0.693614 0.554278 0.406577 0.024 Uiso 1 1 calc R U . . .
C22 C 0.53294(19) 0.4832(3) 0.40111(14) 0.0189(6) Uani 1 1 d . . . . .
C23 C 0.56595(19) 0.5871(3) 0.35771(13) 0.0183(6) Uani 1 1 d . . . . .
C6 C 0.20192(19) -0.0549(4) 0.60487(15) 0.0217(6) Uani 1 1 d . . . . .
H6 H 0.233120 0.008033 0.641289 0.026 Uiso 1 1 calc R U . . .
C17 C 0.7651(2) 0.1548(4) 0.70413(15) 0.0215(6) Uani 1 1 d . . . . .
C15 C 0.6186(2) 0.0784(4) 0.63829(15) 0.0218(6) Uani 1 1 d . . . . .
H15 H 0.570915 0.009226 0.631986 0.026 Uiso 1 1 calc R U . . .
C25 C 0.6858(2) 0.6968(4) 0.32866(15) 0.0210(6) Uani 1 1 d . . . . .
H25 H 0.746286 0.705407 0.336447 0.025 Uiso 1 1 calc R U . . .
C4 C 0.06833(19) -0.1892(4) 0.54052(15) 0.0202(6) Uani 1 1 d . . . . .
C3 C -0.01291(19) -0.2102(4) 0.54852(14) 0.0205(6) Uani 1 1 d . . . . .
C16 C 0.6934(2) 0.0574(4) 0.69156(15) 0.0237(6) Uani 1 1 d . . . . .
H16 H 0.695483 -0.027911 0.720710 0.028 Uiso 1 1 calc R U . . .
C12 C 0.32478(19) 0.2068(4) 0.44465(15) 0.0213(6) Uani 1 1 d . . . . .
H12 H 0.286554 0.254654 0.406402 0.026 Uiso 1 1 calc R U . . .
C11 C 0.2934(2) 0.1035(4) 0.47905(15) 0.0223(6) Uani 1 1 d . . . . .
H11 H 0.233605 0.078575 0.466401 0.027 Uiso 1 1 calc R U . . .
C21 C 0.39170(19) -0.1368(4) 0.63143(15) 0.0217(6) Uani 1 1 d . . . . .
H21A H 0.363268 -0.214393 0.651586 0.033 Uiso 1 1 calc R U . . .
H21B H 0.439656 -0.186856 0.620509 0.033 Uiso 1 1 calc R U . . .
H21C H 0.413920 -0.050416 0.662487 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1092(2) -0.2436(4) 0.49518(16) 0.0264(7) Uani 1 1 d . . . . .
H9 H 0.078516 -0.305553 0.458266 0.032 Uiso 1 1 calc R U . . .
C1 C -0.0762(2) -0.1204(5) 0.63664(18) 0.0277(7) Uani 1 1 d . . . . .
C20 C 0.8433(2) 0.1238(4) 0.76308(16) 0.0297(7) Uani 1 1 d . . . . .
H20A H 0.887720 0.202759 0.764791 0.045 Uiso 1 1 calc R U . . .
H20B H 0.826885 0.129753 0.803447 0.045 Uiso 1 1 calc R U . . .
H20C H 0.866023 0.018816 0.759307 0.045 Uiso 1 1 calc R U . . .
C8 C 0.1940(2) -0.2048(4) 0.50571(16) 0.0252(7) Uani 1 1 d . . . . .
H8 H 0.222785 -0.241630 0.476098 0.030 Uiso 1 1 calc R U . . .
C2 C -0.0901(2) -0.2979(4) 0.50691(17) 0.0300(7) Uani 1 1 d . . . . .
H2A H -0.076893 -0.345363 0.469339 0.045 Uiso 1 1 calc R U . . .
H2B H -0.105207 -0.380684 0.533288 0.045 Uiso 1 1 calc R U . . .
H2C H -0.138818 -0.225241 0.490789 0.045 Uiso 1 1 calc R U . . .
N7 N 0.84152(19) 0.5342(3) 0.73120(14) 0.0238(6) Uani 1 1 d . . . . .
N1 N -0.00998(16) -0.1318(3) 0.60386(12) 0.0212(5) Uani 1 1 d . . . . .
O6 O -0.076547 -0.298729 0.354274 0.0840(12) Uani 1 1 d . . . . .
H4 H 0.556(2) 0.305(4) 0.5077(17) 0.020(8) Uiso 1 1 d . . . . .
H3 H 0.429(3) 0.310(5) 0.441(2) 0.039(11) Uiso 1 1 d . . . . .
H7A H 0.872(3) 0.501(5) 0.768(2) 0.047(13) Uiso 1 1 d . . . . .
H7B H 0.787(3) 0.572(5) 0.7278(19) 0.035(11) Uiso 1 1 d . . . . .
H5 H 0.627(3) 0.892(6) 0.208(3) 0.062(17) Uiso 1 1 d . . . . .
H1A H -0.105(3) -0.020(5) 0.628(2) 0.038(11) Uiso 1 1 d . . . . .
H1B H -0.121(3) -0.203(5) 0.620(2) 0.042(12) Uiso 1 1 d . . . . .
H1C H -0.050(3) -0.136(5) 0.683(2) 0.051(13) Uiso 1 1 d . . . . .
H9B H -0.073546 -0.210709 0.358115 0.119 Uiso 1 1 d . U . . .
H9A H -0.041818 -0.316136 0.339653 0.154 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.435(2) . ?
S1 O1 1.435(2) . ?
S1 N7 1.604(3) . ?
S1 C18 1.779(3) . ?
O5 C26 1.369(4) . ?
O5 H5 0.72(5) . ?
O4 C22 1.274(4) . ?
O3 C22 1.252(3) . ?
N6 C13 1.345(4) . ?
N6 C14 1.407(4) . ?
N6 H4 0.94(4) . ?
N5 C12 1.347(4) . ?
N5 C13 1.365(4) . ?
N5 H3 0.86(4) . ?
N4 C13 1.325(4) . ?
N4 C10 1.341(4) . ?
N3 C10 1.336(4) . ?
N3 C7 1.438(4) . ?
N3 C21 1.464(4) . ?
N2 C5 1.344(4) . ?
N2 N1 1.359(4) . ?
C10 C11 1.422(4) . ?
C19 C18 1.392(4) . ?
C19 C14 1.394(4) . ?
C19 H19 0.9500 . ?
C14 C15 1.385(4) . ?
C18 C17 1.407(4) . ?
C27 C28 1.380(4) . ?
C27 C26 1.391(4) . ?
C27 H27 0.9500 . ?
C7 C6 1.363(4) . ?
C7 C8 1.425(4) . ?
C26 C25 1.394(4) . ?
C28 C23 1.396(4) . ?
C28 H28 0.9500 . ?
C5 C6 1.412(4) . ?
C5 C4 1.413(4) . ?
C24 C25 1.385(4) . ?
C24 C23 1.390(4) . ?
C24 H24 0.9500 . ?
C22 C23 1.497(4) . ?
C6 H6 0.9500 . ?
C17 C16 1.387(4) . ?
C17 C20 1.508(4) . ?
C15 C16 1.395(4) . ?
C15 H15 0.9500 . ?
C25 H25 0.9500 . ?
C4 C3 1.398(4) . ?
C4 C9 1.413(4) . ?
C3 N1 1.345(4) . ?
C3 C2 1.493(4) . ?
C16 H16 0.9500 . ?
C12 C11 1.345(4) . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C9 C8 1.370(4) . ?
C9 H9 0.9500 . ?
C1 N1 1.461(4) . ?
C1 H1A 0.96(4) . ?
C1 H1B 1.00(4) . ?
C1 H1C 0.96(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C8 H8 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N7 H7A 0.84(5) . ?
N7 H7B 0.93(4) . ?
O6 H9B 0.75313(4) . ?
O6 H9A 0.74169(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O1 118.39(14) . . ?
O2 S1 N7 107.60(15) . . ?
O1 S1 N7 106.90(16) . . ?
O2 S1 C18 106.14(13) . . ?
O1 S1 C18 109.32(15) . . ?
N7 S1 C18 108.13(14) . . ?
C26 O5 H5 110(4) . . ?
C13 N6 C14 129.4(3) . . ?
C13 N6 H4 114(2) . . ?
C14 N6 H4 116(2) . . ?
C12 N5 C13 119.0(3) . . ?
C12 N5 H3 121(3) . . ?
C13 N5 H3 120(3) . . ?
C13 N4 C10 118.0(3) . . ?
C10 N3 C7 121.3(2) . . ?
C10 N3 C21 120.3(2) . . ?
C7 N3 C21 117.2(2) . . ?
C5 N2 N1 103.6(2) . . ?
N3 C10 N4 116.7(3) . . ?
N3 C10 C11 121.7(3) . . ?
N4 C10 C11 121.6(3) . . ?
C18 C19 C14 120.7(3) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C15 C14 C19 118.9(3) . . ?
C15 C14 N6 126.1(3) . . ?
C19 C14 N6 115.0(3) . . ?
C19 C18 C17 121.5(3) . . ?
C19 C18 S1 115.8(2) . . ?
C17 C18 S1 122.6(2) . . ?
N4 C13 N6 122.4(3) . . ?
N4 C13 N5 122.8(3) . . ?
N6 C13 N5 114.8(3) . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C6 C7 C8 122.2(3) . . ?
C6 C7 N3 118.4(3) . . ?
C8 C7 N3 119.4(3) . . ?
O5 C26 C27 121.9(3) . . ?
O5 C26 C25 118.4(3) . . ?
C27 C26 C25 119.7(3) . . ?
C27 C28 C23 120.7(3) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
N2 C5 C6 127.0(3) . . ?
N2 C5 C4 111.6(3) . . ?
C6 C5 C4 121.3(3) . . ?
C25 C24 C23 120.9(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
O3 C22 O4 123.7(3) . . ?
O3 C22 C23 118.0(3) . . ?
O4 C22 C23 118.4(3) . . ?
C24 C23 C28 118.8(3) . . ?
C24 C23 C22 120.2(3) . . ?
C28 C23 C22 121.0(3) . . ?
C7 C6 C5 117.3(3) . . ?
C7 C6 H6 121.3 . . ?
C5 C6 H6 121.3 . . ?
C16 C17 C18 116.0(3) . . ?
C16 C17 C20 119.8(3) . . ?
C18 C17 C20 124.1(3) . . ?
C14 C15 C16 119.4(3) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C3 C4 C5 104.9(3) . . ?
C3 C4 C9 135.1(3) . . ?
C5 C4 C9 119.9(3) . . ?
N1 C3 C4 105.6(3) . . ?
N1 C3 C2 124.2(3) . . ?
C4 C3 C2 130.1(3) . . ?
C17 C16 C15 123.4(3) . . ?
C17 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C11 C12 N5 121.3(3) . . ?
C11 C12 H12 119.3 . . ?
N5 C12 H12 119.3 . . ?
C12 C11 C10 117.1(3) . . ?
C12 C11 H11 121.5 . . ?
C10 C11 H11 121.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C9 C4 118.4(3) . . ?
C8 C9 H9 120.8 . . ?
C4 C9 H9 120.8 . . ?
N1 C1 H1A 111(2) . . ?
N1 C1 H1B 110(2) . . ?
H1A C1 H1B 107(3) . . ?
N1 C1 H1C 110(3) . . ?
H1A C1 H1C 111(4) . . ?
H1B C1 H1C 108(4) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S1 N7 H7A 115(3) . . ?
S1 N7 H7B 112(2) . . ?
H7A N7 H7B 118(4) . . ?
C3 N1 N2 114.2(2) . . ?
C3 N1 C1 128.7(3) . . ?
N2 N1 C1 117.0(3) . . ?
H9B O6 H9A 102.251(1) . . ?

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
C7 N3 C10 N4 171.4(3) . . . . ?
C21 N3 C10 N4 4.4(4) . . . . ?
C7 N3 C10 C11 -8.5(4) . . . . ?
C21 N3 C10 C11 -175.5(3) . . . . ?
C13 N4 C10 N3 -179.8(2) . . . . ?
C13 N4 C10 C11 0.2(4) . . . . ?
C18 C19 C14 C15 1.2(4) . . . . ?
C18 C19 C14 N6 -178.5(3) . . . . ?
C13 N6 C14 C15 14.3(5) . . . . ?
C13 N6 C14 C19 -166.0(3) . . . . ?
C14 C19 C18 C17 0.4(4) . . . . ?
C14 C19 C18 S1 -178.0(2) . . . . ?
O2 S1 C18 C19 -9.1(3) . . . . ?
O1 S1 C18 C19 -137.9(2) . . . . ?
N7 S1 C18 C19 106.1(2) . . . . ?
O2 S1 C18 C17 172.5(2) . . . . ?
O1 S1 C18 C17 43.7(3) . . . . ?
N7 S1 C18 C17 -72.3(3) . . . . ?
C10 N4 C13 N6 175.2(3) . . . . ?
C10 N4 C13 N5 -4.1(4) . . . . ?
C14 N6 C13 N4 -3.8(5) . . . . ?
C14 N6 C13 N5 175.6(3) . . . . ?
C12 N5 C13 N4 5.4(4) . . . . ?
C12 N5 C13 N6 -174.0(3) . . . . ?
C10 N3 C7 C6 -105.1(3) . . . . ?
C21 N3 C7 C6 62.3(4) . . . . ?
C10 N3 C7 C8 77.1(4) . . . . ?
C21 N3 C7 C8 -115.5(3) . . . . ?
C28 C27 C26 O5 177.4(3) . . . . ?
C28 C27 C26 C25 -2.8(4) . . . . ?
C26 C27 C28 C23 2.7(4) . . . . ?
N1 N2 C5 C6 -176.5(3) . . . . ?
N1 N2 C5 C4 0.7(3) . . . . ?
C25 C24 C23 C28 -2.3(4) . . . . ?
C25 C24 C23 C22 177.8(3) . . . . ?
C27 C28 C23 C24 -0.2(4) . . . . ?
C27 C28 C23 C22 179.7(3) . . . . ?
O3 C22 C23 C24 18.9(4) . . . . ?
O4 C22 C23 C24 -160.7(3) . . . . ?
O3 C22 C23 C28 -161.1(3) . . . . ?
O4 C22 C23 C28 19.4(4) . . . . ?
C8 C7 C6 C5 -0.2(5) . . . . ?
N3 C7 C6 C5 -177.9(3) . . . . ?
N2 C5 C6 C7 177.3(3) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
C19 C18 C17 C16 -1.4(4) . . . . ?
S1 C18 C17 C16 176.9(2) . . . . ?
C19 C18 C17 C20 179.8(3) . . . . ?
S1 C18 C17 C20 -2.0(4) . . . . ?
C19 C14 C15 C16 -1.7(4) . . . . ?
N6 C14 C15 C16 177.9(3) . . . . ?
C23 C24 C25 C26 2.2(5) . . . . ?
O5 C26 C25 C24 -179.9(3) . . . . ?
C27 C26 C25 C24 0.3(4) . . . . ?
N2 C5 C4 C3 -0.4(4) . . . . ?
C6 C5 C4 C3 177.0(3) . . . . ?
N2 C5 C4 C9 -178.1(3) . . . . ?
C6 C5 C4 C9 -0.7(5) . . . . ?
C5 C4 C3 N1 -0.1(3) . . . . ?
C9 C4 C3 N1 177.1(4) . . . . ?
C5 C4 C3 C2 179.6(3) . . . . ?
C9 C4 C3 C2 -3.3(6) . . . . ?
C18 C17 C16 C15 0.9(5) . . . . ?
C20 C17 C16 C15 179.8(3) . . . . ?
C14 C15 C16 C17 0.7(5) . . . . ?
C13 N5 C12 C11 -2.5(4) . . . . ?
N5 C12 C11 C10 -1.1(5) . . . . ?
N3 C10 C11 C12 -177.6(3) . . . . ?
N4 C10 C11 C12 2.4(4) . . . . ?
C3 C4 C9 C8 -175.9(3) . . . . ?
C5 C4 C9 C8 1.0(5) . . . . ?
C4 C9 C8 C7 -0.9(5) . . . . ?
C6 C7 C8 C9 0.5(5) . . . . ?
N3 C7 C8 C9 178.3(3) . . . . ?
C4 C3 N1 N2 0.6(4) . . . . ?
C2 C3 N1 N2 -179.1(3) . . . . ?
C4 C3 N1 C1 -177.1(3) . . . . ?
C2 C3 N1 C1 3.2(5) . . . . ?
C5 N2 N1 C3 -0.8(3) . . . . ?
C5 N2 N1 C1 177.2(3) . . . . ?

_refine_diff_density_max         0.614
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.102

####################################################################### 
# 
# 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_PAZ_24DHBA_EtOH
_database_code_depnum_ccdc_archive 'CCDC 2050564'
loop_
_audit_author_name
_audit_author_address
'Sunil Rai'
;CSIR National Chemical Laboratory, Pune
India
;
_audit_update_record             
;
2020-12-16 deposited with the CCDC.	2021-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H24 N7 O2 S, C7 H5 O4, C2 H6 O'
_chemical_formula_sum            'C30 H35 N7 O7 S'
_chemical_formula_weight         637.71

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   8.6083(6)
_cell_length_b                   21.2446(19)
_cell_length_c                   33.276(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6085.4(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9184
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      30.14

_exptl_crystal_description       Rod
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_F_000             2688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.166
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_process_details   'sadabs (bruker, 2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            238946
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.1614
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         2.275
_diffrn_reflns_theta_max         30.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9293
_reflns_number_gt                7237
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0726P)²+7.1250P] 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         9278
_refine_ls_number_parameters     429
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1553
_refine_ls_wR_factor_gt          0.1408
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.39913(5) 0.60949(2) 0.35451(2) 0.01392(10) Uani 1 1 d . . . . .
O3 O 0.43840(16) 0.44034(6) 0.46183(4) 0.0173(3) Uani 1 1 d . . . . .
O6 O 0.86688(15) 0.20213(6) 0.42988(4) 0.0168(3) Uani 1 1 d . . . . .
O5 O 0.58079(17) 0.38615(6) 0.40311(4) 0.0198(3) Uani 1 1 d . . . . .
O4 O 0.41648(15) 0.39081(6) 0.52051(4) 0.0159(2) Uani 1 1 d . . . . .
O1 O 0.50447(16) 0.55896(6) 0.36413(4) 0.0193(3) Uani 1 1 d . . . . .
O2 O 0.31520(17) 0.60438(7) 0.31729(4) 0.0207(3) Uani 1 1 d . . . . .
N1 N -0.0615(2) 0.64525(8) 0.76931(5) 0.0194(3) Uani 1 1 d . . . . .
N3 N -0.08121(18) 0.60309(7) 0.59679(5) 0.0159(3) Uani 1 1 d . . . . .
N4 N 0.06232(16) 0.56734(7) 0.54302(4) 0.0125(3) Uani 1 1 d . . . . .
N6 N 0.21747(17) 0.52991(7) 0.49012(4) 0.0129(3) Uani 1 1 d . . . . .
H4 H 0.279674 0.499025 0.482942 0.016 Uiso 1 1 calc R U . . .
N5 N 0.23023(17) 0.48038(7) 0.55071(5) 0.0143(3) Uani 1 1 d . . . . .
C22 C 0.47318(19) 0.39554(8) 0.48531(5) 0.0131(3) Uani 1 1 d . . . . .
C23 C 0.58156(19) 0.34615(8) 0.47107(5) 0.0125(3) Uani 1 1 d . . . . .
C24 C 0.6418(2) 0.30121(8) 0.49763(5) 0.0139(3) Uani 1 1 d . . . . .
H24 H 0.613798 0.303383 0.525216 0.017 Uiso 1 1 calc R U . . .
C25 C 0.7402(2) 0.25394(8) 0.48514(5) 0.0137(3) Uani 1 1 d . . . . .
H25 H 0.781203 0.224571 0.503881 0.016 Uiso 1 1 calc R U . . .
C26 C 0.77876(19) 0.24997(8) 0.44429(5) 0.0130(3) Uani 1 1 d . . . . .
C28 C 0.62835(19) 0.34325(8) 0.43043(5) 0.0132(3) Uani 1 1 d . . . . .
C27 C 0.7253(2) 0.29482(8) 0.41718(5) 0.0144(3) Uani 1 1 d . . . . .
H27 H 0.754587 0.292509 0.389701 0.017 Uiso 1 1 calc R U . . .
O7 O 0.16771(19) 0.77565(7) 0.70863(5) 0.0272(3) Uani 1 1 d . . . . .
N2 N -0.0110(2) 0.67423(8) 0.73528(5) 0.0204(3) Uani 1 1 d . . . . .
C1 C -0.0183(3) 0.67287(11) 0.80777(6) 0.0267(4) Uani 1 1 d . . . . .
H1A H 0.048860 0.709409 0.803202 0.040 Uiso 1 1 calc R U . . .
H1B H -0.112249 0.686201 0.822079 0.040 Uiso 1 1 calc R U . . .
H1C H 0.037370 0.641583 0.823915 0.040 Uiso 1 1 calc R U . . .
N7 N 0.4822(2) 0.67748(8) 0.35463(5) 0.0184(3) Uani 1 1 d . . . . .
C5 C -0.0738(2) 0.63930(8) 0.70546(5) 0.0163(3) Uani 1 1 d . . . . .
C6 C -0.0487(2) 0.64597(8) 0.66379(5) 0.0159(3) Uani 1 1 d . . . . .
H6 H 0.012719 0.679279 0.653298 0.019 Uiso 1 1 calc R U . . .
C7 C -0.1169(2) 0.60235(9) 0.63910(5) 0.0155(3) Uani 1 1 d . . . . .
C10 C 0.0217(2) 0.56142(8) 0.58206(5) 0.0137(3) Uani 1 1 d . . . . .
C13 C 0.16605(19) 0.52734(8) 0.52840(5) 0.0121(3) Uani 1 1 d . . . . .
C14 C 0.18639(19) 0.57468(8) 0.45995(5) 0.0125(3) Uani 1 1 d . . . . .
C15 C 0.0695(2) 0.61970(9) 0.46124(6) 0.0172(3) Uani 1 1 d . . . . .
H15 H 0.000719 0.621656 0.483532 0.021 Uiso 1 1 calc R U . . .
C16 C 0.0542(2) 0.66189(10) 0.42950(6) 0.0210(4) Uani 1 1 d . . . . .
H16 H -0.025691 0.692644 0.430921 0.025 Uiso 1 1 calc R U . . .
C17 C 0.1498(2) 0.66144(9) 0.39582(6) 0.0185(4) Uani 1 1 d . . . . .
C20 C 0.1241(3) 0.70904(11) 0.36290(6) 0.0280(5) Uani 1 1 d . . . . .
H20A H 0.200523 0.702416 0.341490 0.042 Uiso 1 1 calc R U . . .
H20B H 0.019112 0.704074 0.351949 0.042 Uiso 1 1 calc R U . . .
H20C H 0.135888 0.751593 0.373857 0.042 Uiso 1 1 calc R U . . .
C19 C 0.28558(19) 0.57308(8) 0.42661(5) 0.0126(3) Uani 1 1 d . . . . .
H19 H 0.366142 0.542576 0.425377 0.015 Uiso 1 1 calc R U . . .
C18 C 0.2672(2) 0.61564(8) 0.39536(5) 0.0140(3) Uani 1 1 d . . . . .
C11 C 0.0853(2) 0.51288(9) 0.60693(5) 0.0163(3) Uani 1 1 d . . . . .
H11 H 0.055874 0.508531 0.634305 0.020 Uiso 1 1 calc R U . . .
C12 C 0.1888(2) 0.47360(8) 0.58974(5) 0.0160(3) Uani 1 1 d . . . . .
H12 H 0.233309 0.440660 0.605233 0.019 Uiso 1 1 calc R U . . .
C3 C -0.1519(2) 0.59478(9) 0.76287(6) 0.0186(4) Uani 1 1 d . . . . .
C4 C -0.1640(2) 0.58905(9) 0.72101(5) 0.0169(3) Uani 1 1 d . . . . .
C9 C -0.2385(2) 0.54662(9) 0.69467(6) 0.0205(4) Uani 1 1 d . . . . .
H9 H -0.302318 0.513712 0.704714 0.025 Uiso 1 1 calc R U . . .
C8 C -0.2160(2) 0.55427(9) 0.65410(6) 0.0202(4) Uani 1 1 d . . . . .
H8 H -0.267476 0.527022 0.635792 0.024 Uiso 1 1 calc R U . . .
C2 C -0.2170(3) 0.55529(10) 0.79579(6) 0.0269(4) Uani 1 1 d . . . . .
H2A H -0.279227 0.521178 0.784226 0.040 Uiso 1 1 calc R U . . .
H2B H -0.131803 0.537378 0.811639 0.040 Uiso 1 1 calc R U . . .
H2C H -0.282693 0.581315 0.813176 0.040 Uiso 1 1 calc R U . . .
C21 C -0.1421(2) 0.65443(9) 0.57222(6) 0.0193(4) Uani 1 1 d . . . . .
H21A H -0.215067 0.679537 0.588163 0.029 Uiso 1 1 calc R U . . .
H21B H -0.056162 0.681199 0.563224 0.029 Uiso 1 1 calc R U . . .
H21C H -0.195972 0.637006 0.548777 0.029 Uiso 1 1 calc R U . . .
C30 C 0.2428(3) 0.81528(12) 0.73764(8) 0.0368(6) Uani 1 1 d . . . . .
H30A H 0.330089 0.792275 0.750250 0.044 Uiso 1 1 calc R U . . .
H30B H 0.168074 0.826954 0.758994 0.044 Uiso 1 1 calc R U . . .
C29 C 0.3024(4) 0.87352(14) 0.71745(9) 0.0496(7) Uani 1 1 d . . . . .
H29A H 0.353594 0.900463 0.737353 0.074 Uiso 1 1 calc R U . . .
H29B H 0.377156 0.861789 0.696534 0.074 Uiso 1 1 calc R U . . .
H29C H 0.215504 0.896391 0.705258 0.074 Uiso 1 1 calc R U . . .
H5 H 0.522(5) 0.4151(19) 0.4177(12) 0.074 Uiso 1 1 d . U . . .
H3 H 0.301(3) 0.4531(14) 0.5398(8) 0.036(8) Uiso 1 1 d . . . . .
H14 H 0.107(3) 0.7444(15) 0.7225(9) 0.043(8) Uiso 1 1 d . . . . .
H7A H 0.534(4) 0.6886(15) 0.3315(10) 0.049(9) Uiso 1 1 d . . . . .
H7B H 0.538(3) 0.6839(13) 0.3775(9) 0.033(7) Uiso 1 1 d . . . . .
H10 H 0.887(3) 0.1734(14) 0.4497(9) 0.036(8) 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 O2 1.4382(14) . ?
S1 O1 1.4413(14) . ?
S1 N7 1.6118(17) . ?
S1 C18 1.7761(18) . ?
O3 C22 1.267(2) . ?
O6 C26 1.356(2) . ?
O6 H10 0.91(3) . ?
O5 C28 1.351(2) . ?
O5 H5 0.93(4) . ?
O4 C22 1.273(2) . ?
N1 C3 1.342(3) . ?
N1 N2 1.360(2) . ?
N1 C1 1.456(2) . ?
N3 C10 1.345(2) . ?
N3 C7 1.441(2) . ?
N3 C21 1.461(2) . ?
N4 C13 1.325(2) . ?
N4 C10 1.351(2) . ?
N6 C13 1.350(2) . ?
N6 C14 1.409(2) . ?
N6 H4 0.8800 . ?
N5 C12 1.354(2) . ?
N5 C13 1.361(2) . ?
N5 H3 0.92(3) . ?
C22 C23 1.482(2) . ?
C23 C24 1.400(2) . ?
C23 C28 1.412(2) . ?
C24 C25 1.378(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.402(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(2) . ?
C28 C27 1.396(2) . ?
C27 H27 0.9500 . ?
O7 C30 1.435(3) . ?
O7 H14 0.96(3) . ?
N2 C5 1.352(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N7 H7A 0.92(3) . ?
N7 H7B 0.91(3) . ?
C5 C6 1.410(2) . ?
C5 C4 1.418(3) . ?
C6 C7 1.370(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.422(3) . ?
C10 C11 1.431(2) . ?
C14 C15 1.389(2) . ?
C14 C19 1.400(2) . ?
C15 C16 1.391(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.403(2) . ?
C17 C20 1.507(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 C18 1.387(2) . ?
C19 H19 0.9500 . ?
C11 C12 1.348(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C3 C4 1.402(3) . ?
C3 C2 1.489(3) . ?
C4 C9 1.411(3) . ?
C9 C8 1.373(3) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C30 C29 1.499(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O1 116.82(8) . . ?
O2 S1 N7 107.01(9) . . ?
O1 S1 N7 112.82(9) . . ?
O2 S1 C18 110.09(8) . . ?
O1 S1 C18 106.69(8) . . ?
N7 S1 C18 102.48(8) . . ?
C26 O6 H10 110.5(18) . . ?
C28 O5 H5 105(2) . . ?
C3 N1 N2 114.46(15) . . ?
C3 N1 C1 127.58(17) . . ?
N2 N1 C1 117.91(17) . . ?
C10 N3 C7 119.29(15) . . ?
C10 N3 C21 121.60(15) . . ?
C7 N3 C21 118.60(15) . . ?
C13 N4 C10 117.86(15) . . ?
C13 N6 C14 129.62(15) . . ?
C13 N6 H4 115.2 . . ?
C14 N6 H4 115.2 . . ?
C12 N5 C13 119.60(15) . . ?
C12 N5 H3 119.2(18) . . ?
C13 N5 H3 121.2(18) . . ?
O3 C22 O4 122.42(16) . . ?
O3 C22 C23 118.91(16) . . ?
O4 C22 C23 118.66(15) . . ?
C24 C23 C28 117.97(15) . . ?
C24 C23 C22 120.93(15) . . ?
C28 C23 C22 121.10(15) . . ?
C25 C24 C23 122.28(16) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C24 C25 C26 118.81(16) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
O6 C26 C27 118.00(16) . . ?
O6 C26 C25 121.37(15) . . ?
C27 C26 C25 120.62(16) . . ?
O5 C28 C27 117.76(16) . . ?
O5 C28 C23 121.92(15) . . ?
C27 C28 C23 120.32(16) . . ?
C26 C27 C28 119.87(16) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C30 O7 H14 109.1(18) . . ?
C5 N2 N1 103.60(15) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S1 N7 H7A 116(2) . . ?
S1 N7 H7B 111.8(17) . . ?
H7A N7 H7B 114(3) . . ?
N2 C5 C6 127.26(17) . . ?
N2 C5 C4 111.35(16) . . ?
C6 C5 C4 121.23(17) . . ?
C7 C6 C5 117.14(16) . . ?
C7 C6 H6 121.4 . . ?
C5 C6 H6 121.4 . . ?
C6 C7 C8 122.15(16) . . ?
C6 C7 N3 119.17(16) . . ?
C8 C7 N3 118.61(16) . . ?
N3 C10 N4 117.35(15) . . ?
N3 C10 C11 121.03(16) . . ?
N4 C10 C11 121.62(16) . . ?
N4 C13 N6 122.78(15) . . ?
N4 C13 N5 122.93(16) . . ?
N6 C13 N5 114.29(15) . . ?
C15 C14 C19 118.88(16) . . ?
C15 C14 N6 125.49(16) . . ?
C19 C14 N6 115.62(15) . . ?
C14 C15 C16 119.24(17) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 123.47(17) . . ?
C17 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C16 C17 C18 116.09(16) . . ?
C16 C17 C20 119.62(17) . . ?
C18 C17 C20 124.28(17) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 C14 120.56(16) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C19 C18 C17 121.75(16) . . ?
C19 C18 S1 116.92(13) . . ?
C17 C18 S1 121.33(13) . . ?
C12 C11 C10 116.96(16) . . ?
C12 C11 H11 121.5 . . ?
C10 C11 H11 121.5 . . ?
C11 C12 N5 121.01(17) . . ?
C11 C12 H12 119.5 . . ?
N5 C12 H12 119.5 . . ?
N1 C3 C4 105.70(16) . . ?
N1 C3 C2 123.43(18) . . ?
C4 C3 C2 130.85(18) . . ?
C3 C4 C9 134.92(18) . . ?
C3 C4 C5 104.88(16) . . ?
C9 C4 C5 120.19(17) . . ?
C8 C9 C4 118.09(17) . . ?
C8 C9 H9 121.0 . . ?
C4 C9 H9 121.0 . . ?
C9 C8 C7 120.98(17) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O7 C30 C29 109.7(2) . . ?
O7 C30 H30A 109.7 . . ?
C29 C30 H30A 109.7 . . ?
O7 C30 H30B 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
O3 C22 C23 C24 170.25(16) . . . . ?
O4 C22 C23 C24 -10.9(2) . . . . ?
O3 C22 C23 C28 -9.2(2) . . . . ?
O4 C22 C23 C28 169.68(16) . . . . ?
C28 C23 C24 C25 -1.9(3) . . . . ?
C22 C23 C24 C25 178.63(16) . . . . ?
C23 C24 C25 C26 -1.4(3) . . . . ?
C24 C25 C26 O6 -175.70(16) . . . . ?
C24 C25 C26 C27 3.3(3) . . . . ?
C24 C23 C28 O5 -177.37(15) . . . . ?
C22 C23 C28 O5 2.1(3) . . . . ?
C24 C23 C28 C27 3.3(2) . . . . ?
C22 C23 C28 C27 -177.25(15) . . . . ?
O6 C26 C27 C28 177.09(15) . . . . ?
C25 C26 C27 C28 -2.0(3) . . . . ?
O5 C28 C27 C26 179.23(15) . . . . ?
C23 C28 C27 C26 -1.4(3) . . . . ?
C3 N1 N2 C5 -0.3(2) . . . . ?
C1 N1 N2 C5 -177.84(17) . . . . ?
N1 N2 C5 C6 -174.86(18) . . . . ?
N1 N2 C5 C4 0.5(2) . . . . ?
N2 C5 C6 C7 175.72(18) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
C5 C6 C7 C8 3.5(3) . . . . ?
C5 C6 C7 N3 -173.35(16) . . . . ?
C10 N3 C7 C6 100.8(2) . . . . ?
C21 N3 C7 C6 -71.1(2) . . . . ?
C10 N3 C7 C8 -76.1(2) . . . . ?
C21 N3 C7 C8 112.0(2) . . . . ?
C7 N3 C10 N4 -174.21(15) . . . . ?
C21 N3 C10 N4 -2.6(2) . . . . ?
C7 N3 C10 C11 5.8(3) . . . . ?
C21 N3 C10 C11 177.44(17) . . . . ?
C13 N4 C10 N3 178.65(15) . . . . ?
C13 N4 C10 C11 -1.4(2) . . . . ?
C10 N4 C13 N6 -178.44(15) . . . . ?
C10 N4 C13 N5 1.3(2) . . . . ?
C14 N6 C13 N4 5.4(3) . . . . ?
C14 N6 C13 N5 -174.35(16) . . . . ?
C12 N5 C13 N4 -0.5(3) . . . . ?
C12 N5 C13 N6 179.28(15) . . . . ?
C13 N6 C14 C15 -13.8(3) . . . . ?
C13 N6 C14 C19 165.03(16) . . . . ?
C19 C14 C15 C16 -0.1(3) . . . . ?
N6 C14 C15 C16 178.69(17) . . . . ?
C14 C15 C16 C17 0.5(3) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C15 C16 C17 C20 179.9(2) . . . . ?
C15 C14 C19 C18 -0.1(3) . . . . ?
N6 C14 C19 C18 -179.02(15) . . . . ?
C14 C19 C18 C17 -0.1(3) . . . . ?
C14 C19 C18 S1 -179.97(13) . . . . ?
C16 C17 C18 C19 0.5(3) . . . . ?
C20 C17 C18 C19 179.84(19) . . . . ?
C16 C17 C18 S1 -179.62(15) . . . . ?
C20 C17 C18 S1 -0.3(3) . . . . ?
O2 S1 C18 C19 126.52(14) . . . . ?
O1 S1 C18 C19 -1.15(16) . . . . ?
N7 S1 C18 C19 -119.90(14) . . . . ?
O2 S1 C18 C17 -53.36(17) . . . . ?
O1 S1 C18 C17 178.97(15) . . . . ?
N7 S1 C18 C17 60.22(17) . . . . ?
N3 C10 C11 C12 -179.39(17) . . . . ?
N4 C10 C11 C12 0.6(3) . . . . ?
C10 C11 C12 N5 0.2(3) . . . . ?
C13 N5 C12 C11 -0.3(3) . . . . ?
N2 N1 C3 C4 0.0(2) . . . . ?
C1 N1 C3 C4 177.27(19) . . . . ?
N2 N1 C3 C2 178.64(18) . . . . ?
C1 N1 C3 C2 -4.1(3) . . . . ?
N1 C3 C4 C9 179.0(2) . . . . ?
C2 C3 C4 C9 0.5(4) . . . . ?
N1 C3 C4 C5 0.3(2) . . . . ?
C2 C3 C4 C5 -178.2(2) . . . . ?
N2 C5 C4 C3 -0.5(2) . . . . ?
C6 C5 C4 C3 175.16(17) . . . . ?
N2 C5 C4 C9 -179.44(18) . . . . ?
C6 C5 C4 C9 -3.8(3) . . . . ?
C3 C4 C9 C8 -176.2(2) . . . . ?
C5 C4 C9 C8 2.4(3) . . . . ?
C4 C9 C8 C7 1.9(3) . . . . ?
C6 C7 C8 C9 -5.0(3) . . . . ?
N3 C7 C8 C9 171.88(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5 O1 0.93(4) 3.54(4) 3.9485(19) 109(3) . yes
C1 H1B O7 0.98 2.87 3.517(3) 124.2 8_557 yes
N5 H3 O4 0.92(3) 1.78(3) 2.6835(19) 171(3) . yes
N7 H7A O7 0.92(3) 1.92(3) 2.823(2) 167(3) 2_566 yes
O6 H10 O4 0.91(3) 1.71(3) 2.6089(19) 169(3) 2_556 yes
C1 H1B O7 0.98 2.87 3.517(3) 124.2 8_557 yes
O5 H5 O1 0.93(4) 3.54(4) 3.9485(19) 109(3) . yes
N5 H3 O4 0.92(3) 1.78(3) 2.6835(19) 171(3) . yes
N7 H7A O7 0.92(3) 1.92(3) 2.823(2) 167(3) 2_566 yes
O6 H10 O4 0.91(3) 1.71(3) 2.6089(19) 169(3) 2_556 yes

_refine_diff_density_max         0.651
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.090

# start Validation Reply Form
_vrf_PLAT480_PAZ_24DHBA_EtOH     
;
PROBLEM: Long H...A H-Bond Reported H5       ..O1       .       3.54 Ang.  
RESPONSE: H5 is intramolecuraly hydrogen bonded to O3. The close contact of 
H5...O1 is due to crystal forces and it is an unrealistic hydrogen bond.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_PAZ_2HBA_MeOH
_database_code_depnum_ccdc_archive 'CCDC 2050560'
loop_
_audit_author_name
_audit_author_address
'Sunil Rai'
;CSIR National Chemical Laboratory, Pune
India
;
_audit_update_record             
;
2020-12-16 deposited with the CCDC.	2021-08-19 downloaded from the CCDC.
;
_audit_creation_date             2019-03-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H24 N7 O2 S, C7 H5 O3, C H4 O'
_chemical_formula_sum            'C29 H33 N7 O6 S'
_chemical_formula_weight         607.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.464(6)
_cell_length_b                   8.7361(17)
_cell_length_c                   24.937(5)
_cell_angle_alpha                90
_cell_angle_beta                 132.658(6)
_cell_angle_gamma                90
_cell_volume                     5841.9(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9222
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (bruker, 2006)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.967
_exptl_transmission_factor_min   0.951
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            69686
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         2.452
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5962
_reflns_number_total             6333
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.436
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6333
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0658
_refine_ls_restrained_S_all      1.297
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0927P)²+17.9376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1852
_refine_ls_wR_factor_ref         0.1870
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O6-H6B
 2 with sigma of 0.02
3. Others
 Fixed X: H6B(0.478999)
 Fixed Y: H6B(-0.120501)
 Fixed Z: H6B(0.131901)
4.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C28(H28), C8(H8), C25(H25), C26(H26), C20(H20), C12(H12), C13(H13),
 C6(H6A), C27(H27), C19(H19), C5(H5A)
4.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.71286(6) 0.7119(2) 0.51915(9) 0.0262(4) Uani 1 1 d . . . . .
O1 O 0.82549(8) 0.0088(2) 0.41744(10) 0.0375(5) Uani 1 1 d . . . . .
O4 O 0.79059(7) 0.6241(2) 0.60549(10) 0.0308(4) Uani 1 1 d . . . . .
O2 O 0.91692(9) 0.0365(3) 0.49762(14) 0.0470(6) Uani 1 1 d . . . . .
O5 O 0.84457(7) 0.7081(2) 0.73734(11) 0.0377(5) Uani 1 1 d . . . . .
N5 N 0.69919(7) 0.5120(2) 0.42695(11) 0.0216(4) Uani 1 1 d . . . . .
N4 N 0.72241(7) 0.3162(2) 0.38954(10) 0.0218(4) Uani 1 1 d . . . . .
N6 N 0.77978(7) 0.4282(2) 0.50539(10) 0.0229(4) Uani 1 1 d . . . . .
N3 N 0.66544(7) 0.2141(2) 0.27482(11) 0.0261(4) Uani 1 1 d . . . . .
S1 S 0.87434(2) 0.01422(7) 0.48941(3) 0.02524(17) Uani 1 1 d . . . . .
O6 O 0.48048(12) -0.2184(4) 0.15097(18) 0.0904(12) Uani 1 1 d D . . . .
C16 C 0.82777(9) 0.2331(3) 0.50140(12) 0.0221(4) Uani 1 1 d . . . . .
H16 H 0.799372 0.197031 0.455977 0.026 Uiso 1 1 calc R . . . .
N2 N 0.49181(9) 0.0380(3) 0.09533(15) 0.0408(6) Uani 1 1 d . . . . .
C23 C 0.76032(8) 0.7986(3) 0.64082(12) 0.0211(4) Uani 1 1 d . . . . .
C7 C 0.61645(8) 0.2048(3) 0.20275(12) 0.0220(5) Uani 1 1 d . . . . .
C28 C 0.72181(8) 0.8933(3) 0.62077(12) 0.0229(5) Uani 1 1 d . . . . .
H28 H 0.691956 0.896491 0.572242 0.027 Uiso 1 1 calc R . . . .
C8 C 0.58077(9) 0.1175(3) 0.19172(13) 0.0243(5) Uani 1 1 d . . . . .
H8 H 0.587510 0.062929 0.229584 0.029 Uiso 1 1 calc R . . . .
C24 C 0.80542(9) 0.7948(3) 0.71473(13) 0.0252(5) Uani 1 1 d . . . . .
C14 C 0.73341(8) 0.4155(3) 0.43899(12) 0.0210(4) Uani 1 1 d . . . . .
C25 C 0.81002(9) 0.8819(3) 0.76602(13) 0.0273(5) Uani 1 1 d . . . . .
H25 H 0.839273 0.876777 0.814958 0.033 Uiso 1 1 calc R . . . .
C26 C 0.77175(9) 0.9751(3) 0.74492(13) 0.0254(5) Uani 1 1 d . . . . .
H26 H 0.775527 1.033568 0.779568 0.030 Uiso 1 1 calc R . . . .
C9 C 0.53310(9) 0.1136(3) 0.12014(14) 0.0263(5) Uani 1 1 d . . . . .
C22 C 0.75389(9) 0.7052(3) 0.58459(13) 0.0239(5) Uani 1 1 d . . . . .
C20 C 0.86804(9) 0.4088(3) 0.60185(13) 0.0280(5) Uani 1 1 d . . . . .
H20 H 0.866531 0.491793 0.623654 0.034 Uiso 1 1 calc R . . . .
C17 C 0.87402(9) 0.1665(3) 0.53692(12) 0.0227(4) Uani 1 1 d . . . . .
C15 C 0.82424(8) 0.3542(3) 0.53431(12) 0.0218(4) Uani 1 1 d . . . . .
N1 N 0.45719(8) 0.0763(3) 0.02356(15) 0.0454(7) Uani 1 1 d . . . . .
C12 C 0.63720(9) 0.4098(3) 0.30874(13) 0.0255(5) Uani 1 1 d . . . . .
H12 H 0.604424 0.405598 0.264177 0.031 Uiso 1 1 calc R . . . .
C13 C 0.65135(9) 0.5079(3) 0.36180(13) 0.0239(5) Uani 1 1 d . . . . .
H13 H 0.627922 0.573765 0.353538 0.029 Uiso 1 1 calc R . . . .
C11 C 0.67509(9) 0.3128(3) 0.32445(12) 0.0232(5) Uani 1 1 d . . . . .
C18 C 0.91819(9) 0.2152(3) 0.60590(13) 0.0264(5) Uani 1 1 d . . . . .
C6 C 0.60786(10) 0.2865(3) 0.14571(14) 0.0296(5) Uani 1 1 d . . . . .
H6A H 0.633676 0.341527 0.155499 0.036 Uiso 1 1 calc R . . . .
C27 C 0.72718(9) 0.9826(3) 0.67168(13) 0.0262(5) Uani 1 1 d . . . . .
H27 H 0.701487 1.046669 0.657345 0.031 Uiso 1 1 calc R . . . .
C4 C 0.52399(9) 0.1975(3) 0.06347(13) 0.0284(5) Uani 1 1 d . . . . .
C10 C 0.70620(9) 0.1319(3) 0.28835(15) 0.0301(5) Uani 1 1 d . . . . .
C19 C 0.91356(9) 0.3398(3) 0.63628(13) 0.0301(5) Uani 1 1 d . . . . .
H19 H 0.942020 0.377689 0.681161 0.036 Uiso 1 1 calc R . . . .
C21 C 0.96842(10) 0.1412(3) 0.64765(15) 0.0342(6) Uani 1 1 d . . . . .
H21A H 0.967823 0.039262 0.661395 0.051 Uiso 1 1 calc GR . . . .
H21B H 0.993487 0.200124 0.690650 0.051 Uiso 1 1 calc GR . . . .
H21C H 0.975953 0.137198 0.617504 0.051 Uiso 1 1 calc GR . . . .
C5 C 0.56177(11) 0.2844(3) 0.07656(14) 0.0328(6) Uani 1 1 d . . . . .
H5A H 0.555610 0.339200 0.039171 0.039 Uiso 1 1 calc R . . . .
C3 C 0.47358(10) 0.1697(4) 0.00117(15) 0.0412(7) Uani 1 1 d . . . . .
C2 C 0.44320(14) 0.2316(5) -0.07423(16) 0.0663(13) Uani 1 1 d . . . . .
H2A H 0.421767 0.152654 -0.109074 0.099 Uiso 1 1 calc GR . . . .
H2B H 0.464968 0.266315 -0.080700 0.099 Uiso 1 1 calc GR . . . .
H2C H 0.423332 0.315764 -0.081369 0.099 Uiso 1 1 calc GR . . . .
C1 C 0.40640(11) 0.0181(5) -0.0204(2) 0.0690(13) Uani 1 1 d . . . . .
H1A H 0.393542 -0.012087 -0.067479 0.103 Uiso 1 1 calc GR . . . .
H1B H 0.385618 0.096906 -0.026122 0.103 Uiso 1 1 calc GR . . . .
H1C H 0.406692 -0.068599 0.003518 0.103 Uiso 1 1 calc GR . . . .
C29 C 0.53374(19) -0.2582(7) 0.2182(3) 0.0908(17) Uani 1 1 d . . . . .
H29A H 0.551680 -0.285933 0.204152 0.136 Uiso 1 1 calc GR . . . .
H29B H 0.533896 -0.342573 0.243035 0.136 Uiso 1 1 calc GR . . . .
H29C H 0.549420 -0.171172 0.250181 0.136 Uiso 1 1 calc GR . . . .
N7 N 0.88218(9) -0.1433(3) 0.52859(13) 0.0323(5) Uani 1 1 d . . . . .
H6 H 0.7843(13) 0.496(4) 0.535(2) 0.041(9) Uiso 1 1 d . . . . .
H10A H 0.7235(15) 0.071(5) 0.331(2) 0.062(12) Uiso 1 1 d . . . . .
H10B H 0.6908(12) 0.061(4) 0.2499(18) 0.035(8) Uiso 1 1 d . . . . .
H5 H 0.7065(13) 0.579(4) 0.458(2) 0.042(9) Uiso 1 1 d . . . . .
H10C H 0.7250(14) 0.203(4) 0.2879(19) 0.044(9) Uiso 1 1 d . . . . .
H7A H 0.8552(13) -0.177(4) 0.5132(18) 0.032(8) Uiso 1 1 d . . . . .
H7B H 0.9135(16) -0.180(5) 0.569(2) 0.061(11) Uiso 1 1 d . . . . .
H6B H 0.478999 -0.120501 0.131901 0.14(3) Uiso 1 1 d D . . . .
H4 H 0.8339(17) 0.652(6) 0.697(3) 0.076(14) 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
O3 C22 1.263(3) . ?
O1 S1 1.436(2) . ?
O4 C22 1.273(3) . ?
O2 S1 1.435(2) . ?
O5 C24 1.356(3) . ?
O5 H4 0.93(5) . ?
N5 C14 1.360(3) . ?
N5 C13 1.357(3) . ?
N5 H5 0.85(4) . ?
N4 C14 1.328(3) . ?
N4 C11 1.348(3) . ?
N6 C14 1.349(3) . ?
N6 C15 1.408(3) . ?
N6 H6 0.87(4) . ?
N3 C7 1.441(3) . ?
N3 C11 1.345(3) . ?
N3 C10 1.469(3) . ?
S1 C17 1.787(2) . ?
S1 N7 1.598(2) . ?
O6 C29 1.514(6) . ?
O6 H6B 0.962(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.394(3) . ?
C16 C15 1.397(3) . ?
N2 C9 1.350(3) . ?
N2 N1 1.359(4) . ?
C23 C28 1.398(3) . ?
C23 C24 1.412(3) . ?
C23 C22 1.497(3) . ?
C7 C8 1.366(3) . ?
C7 C6 1.424(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.386(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.416(3) . ?
C24 C25 1.397(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.400(3) . ?
C9 C4 1.417(4) . ?
C20 H20 0.9300 . ?
C20 C15 1.403(3) . ?
C20 C19 1.387(4) . ?
C17 C18 1.407(3) . ?
N1 C3 1.337(5) . ?
N1 C1 1.462(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.351(3) . ?
C12 C11 1.430(3) . ?
C13 H13 0.9300 . ?
C18 C19 1.401(4) . ?
C18 C21 1.507(3) . ?
C6 H6A 0.9300 . ?
C6 C5 1.368(4) . ?
C27 H27 0.9300 . ?
C4 C5 1.404(4) . ?
C4 C3 1.408(4) . ?
C10 H10A 0.96(4) . ?
C10 H10B 0.94(3) . ?
C10 H10C 0.93(4) . ?
C19 H19 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C5 H5A 0.9300 . ?
C3 C2 1.494(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
N7 H7A 0.83(3) . ?
N7 H7B 0.93(4) . ?

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
C24 O5 H4 107(3) . . ?
C14 N5 H5 123(2) . . ?
C13 N5 C14 119.4(2) . . ?
C13 N5 H5 117(2) . . ?
C14 N4 C11 117.8(2) . . ?
C14 N6 C15 129.9(2) . . ?
C14 N6 H6 117(2) . . ?
C15 N6 H6 113(2) . . ?
C7 N3 C10 117.72(19) . . ?
C11 N3 C7 120.90(19) . . ?
C11 N3 C10 120.6(2) . . ?
O1 S1 C17 107.06(11) . . ?
O1 S1 N7 106.98(13) . . ?
O2 S1 O1 119.24(14) . . ?
O2 S1 C17 107.28(12) . . ?
O2 S1 N7 107.56(14) . . ?
N7 S1 C17 108.35(12) . . ?
C29 O6 H6B 110.6(3) . . ?
C17 C16 H16 120.1 . . ?
C17 C16 C15 119.7(2) . . ?
C15 C16 H16 120.1 . . ?
C9 N2 N1 103.6(3) . . ?
C28 C23 C24 118.6(2) . . ?
C28 C23 C22 120.4(2) . . ?
C24 C23 C22 121.0(2) . . ?
C8 C7 N3 119.3(2) . . ?
C8 C7 C6 123.0(2) . . ?
C6 C7 N3 117.7(2) . . ?
C23 C28 H28 119.3 . . ?
C27 C28 C23 121.4(2) . . ?
C27 C28 H28 119.3 . . ?
C7 C8 H8 121.4 . . ?
C7 C8 C9 117.1(2) . . ?
C9 C8 H8 121.4 . . ?
O5 C24 C23 121.5(2) . . ?
O5 C24 C25 118.9(2) . . ?
C25 C24 C23 119.6(2) . . ?
N4 C14 N5 123.0(2) . . ?
N4 C14 N6 122.2(2) . . ?
N6 C14 N5 114.8(2) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.7(2) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
N2 C9 C8 128.7(3) . . ?
N2 C9 C4 111.2(2) . . ?
C8 C9 C4 120.2(2) . . ?
O3 C22 O4 123.4(2) . . ?
O3 C22 C23 118.8(2) . . ?
O4 C22 C23 117.8(2) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C15 120.4(2) . . ?
C16 C17 S1 115.98(17) . . ?
C16 C17 C18 122.7(2) . . ?
C18 C17 S1 121.29(18) . . ?
C16 C15 N6 125.4(2) . . ?
C16 C15 C20 118.6(2) . . ?
C20 C15 N6 116.0(2) . . ?
N2 N1 C1 118.4(3) . . ?
C3 N1 N2 114.9(2) . . ?
C3 N1 C1 126.6(3) . . ?
C13 C12 H12 121.6 . . ?
C13 C12 C11 116.8(2) . . ?
C11 C12 H12 121.6 . . ?
N5 C13 H13 119.4 . . ?
C12 C13 N5 121.1(2) . . ?
C12 C13 H13 119.4 . . ?
N4 C11 C12 121.8(2) . . ?
N3 C11 N4 116.4(2) . . ?
N3 C11 C12 121.7(2) . . ?
C17 C18 C21 124.3(2) . . ?
C19 C18 C17 116.0(2) . . ?
C19 C18 C21 119.7(2) . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 C7 120.2(2) . . ?
C5 C6 H6A 119.9 . . ?
C28 C27 C26 119.2(2) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C5 C4 C9 121.2(2) . . ?
C5 C4 C3 133.8(3) . . ?
C3 C4 C9 105.1(3) . . ?
N3 C10 H10A 109(2) . . ?
N3 C10 H10B 106(2) . . ?
N3 C10 H10C 108(2) . . ?
H10A C10 H10B 105(3) . . ?
H10A C10 H10C 117(3) . . ?
H10B C10 H10C 111(3) . . ?
C20 C19 C18 122.4(2) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C6 C5 C4 118.3(2) . . ?
C6 C5 H5A 120.8 . . ?
C4 C5 H5A 120.8 . . ?
N1 C3 C4 105.3(3) . . ?
N1 C3 C2 125.9(3) . . ?
C4 C3 C2 128.8(4) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O6 C29 H29A 109.5 . . ?
O6 C29 H29B 109.5 . . ?
O6 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
S1 N7 H7A 111(2) . . ?
S1 N7 H7B 122(3) . . ?
H7A N7 H7B 126(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S1 C17 C16 8.1(2) . . . . ?
O1 S1 C17 C18 -171.62(19) . . . . ?
O2 S1 C17 C16 137.2(2) . . . . ?
O2 S1 C17 C18 -42.5(2) . . . . ?
O5 C24 C25 C26 177.9(2) . . . . ?
N3 C7 C8 C9 179.3(2) . . . . ?
N3 C7 C6 C5 -178.6(2) . . . . ?
S1 C17 C18 C19 177.34(18) . . . . ?
S1 C17 C18 C21 -3.4(3) . . . . ?
C16 C17 C18 C19 -2.4(3) . . . . ?
C16 C17 C18 C21 176.9(2) . . . . ?
N2 C9 C4 C5 -179.6(2) . . . . ?
N2 C9 C4 C3 0.5(3) . . . . ?
N2 N1 C3 C4 -0.1(3) . . . . ?
N2 N1 C3 C2 -178.8(3) . . . . ?
C23 C28 C27 C26 -1.4(4) . . . . ?
C23 C24 C25 C26 -2.2(4) . . . . ?
C7 N3 C11 N4 -178.0(2) . . . . ?
C7 N3 C11 C12 1.5(4) . . . . ?
C7 C8 C9 N2 -179.4(2) . . . . ?
C7 C8 C9 C4 0.2(3) . . . . ?
C7 C6 C5 C4 -1.4(4) . . . . ?
C28 C23 C24 O5 -178.4(2) . . . . ?
C28 C23 C24 C25 1.7(3) . . . . ?
C28 C23 C22 O3 -1.1(3) . . . . ?
C28 C23 C22 O4 178.1(2) . . . . ?
C8 C7 C6 C5 2.4(4) . . . . ?
C8 C9 C4 C5 0.7(4) . . . . ?
C8 C9 C4 C3 -179.2(2) . . . . ?
C24 C23 C28 C27 0.1(3) . . . . ?
C24 C23 C22 O3 179.9(2) . . . . ?
C24 C23 C22 O4 -0.9(3) . . . . ?
C24 C25 C26 C27 0.9(4) . . . . ?
C14 N5 C13 C12 -0.1(3) . . . . ?
C14 N4 C11 N3 178.2(2) . . . . ?
C14 N4 C11 C12 -1.4(3) . . . . ?
C14 N6 C15 C16 -9.1(4) . . . . ?
C14 N6 C15 C20 171.0(2) . . . . ?
C25 C26 C27 C28 0.9(4) . . . . ?
C9 N2 N1 C3 0.3(3) . . . . ?
C9 N2 N1 C1 -177.5(2) . . . . ?
C9 C4 C5 C6 -0.1(4) . . . . ?
C9 C4 C3 N1 -0.3(3) . . . . ?
C9 C4 C3 C2 178.4(3) . . . . ?
C22 C23 C28 C27 -179.0(2) . . . . ?
C22 C23 C24 O5 0.6(4) . . . . ?
C22 C23 C24 C25 -179.2(2) . . . . ?
C17 C16 C15 N6 -178.0(2) . . . . ?
C17 C16 C15 C20 1.9(3) . . . . ?
C17 C18 C19 C20 1.9(4) . . . . ?
C15 N6 C14 N5 -175.8(2) . . . . ?
C15 N6 C14 N4 4.2(4) . . . . ?
C15 C16 C17 S1 -179.24(17) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C15 C20 C19 C18 0.4(4) . . . . ?
N1 N2 C9 C8 179.2(2) . . . . ?
N1 N2 C9 C4 -0.5(3) . . . . ?
C13 N5 C14 N4 0.2(3) . . . . ?
C13 N5 C14 N6 -179.9(2) . . . . ?
C13 C12 C11 N4 1.5(4) . . . . ?
C13 C12 C11 N3 -178.1(2) . . . . ?
C11 N4 C14 N5 0.5(3) . . . . ?
C11 N4 C14 N6 -179.4(2) . . . . ?
C11 N3 C7 C8 -83.2(3) . . . . ?
C11 N3 C7 C6 97.7(3) . . . . ?
C11 C12 C13 N5 -0.7(4) . . . . ?
C6 C7 C8 C9 -1.7(3) . . . . ?
C10 N3 C7 C8 106.8(3) . . . . ?
C10 N3 C7 C6 -72.3(3) . . . . ?
C10 N3 C11 N4 -8.4(3) . . . . ?
C10 N3 C11 C12 171.2(2) . . . . ?
C19 C20 C15 N6 177.5(2) . . . . ?
C19 C20 C15 C16 -2.4(4) . . . . ?
C21 C18 C19 C20 -177.4(2) . . . . ?
C5 C4 C3 N1 179.9(3) . . . . ?
C5 C4 C3 C2 -1.4(5) . . . . ?
C3 C4 C5 C6 179.8(3) . . . . ?
C1 N1 C3 C4 177.6(3) . . . . ?
C1 N1 C3 C2 -1.1(5) . . . . ?
N7 S1 C17 C16 -106.91(19) . . . . ?
N7 S1 C17 C18 73.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT375_PAZ_2HBA_MeOH       
;
PROBLEM: Strange C-O-H Geometry (C-O  >   1.45 Ang) .....         O6 Check 
RESPONSE: In the solvent void, the methyl group does not experience close
contacts in the crystal packing and thus thermal vibration for solvent
atoms are comparatively high.Therefore, methanol experiences an
imperfections in C-O-H geometry.  
;
# end Validation Reply Form
####################################################################### 
# 
# 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_PAZ_35DHBA_MeOH_H2O
_database_code_depnum_ccdc_archive 'CCDC 2050565'
loop_
_audit_author_name
_audit_author_address
'Sunil Rai'
;CSIR National Chemical Laboratory, Pune
India
;
_audit_update_record             
;
2020-12-16 deposited with the CCDC.	2021-08-19 downloaded from the CCDC.
;
_audit_creation_date             2019-03-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H24 N7 O2 S, C H4 O, C7 H5 O4, H2 O'
_chemical_formula_sum            'C29 H35 N7 O8 S'
_chemical_formula_weight         641.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.4349(8)
_cell_length_b                   8.4148(5)
_cell_length_c                   22.4426(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.464(2)
_cell_angle_gamma                90
_cell_volume                     3018.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9771
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.53
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (bruker, 2006)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            125729
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.493
_diffrn_ambient_temperature      99.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4570
_reflns_number_total             5294
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         5294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0534P)²+5.3910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1266
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C1(H1A,H1B,H1C)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C15(H15), C24(H24), C12(H12), C26(H26), C11(H11), C18(H18), C6(H6A),
  C28(H28), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.50314(4) 0.91190(7) 0.67779(2) 0.01439(15) Uani 1 1 d . . . . .
O7 O -0.14732(11) 0.2542(2) 0.18016(9) 0.0292(4) Uani 1 1 d . . . . .
O1 O 0.55217(10) 0.9968(2) 0.64326(7) 0.0189(4) Uani 1 1 d . . . . .
O2 O 0.46037(10) 1.0007(2) 0.71619(7) 0.0198(4) Uani 1 1 d . . . . .
O3 O 0.25237(10) 0.5264(2) 0.38142(8) 0.0225(4) Uani 1 1 d . . . . .
O4 O 0.34247(10) 0.4196(2) 0.33308(8) 0.0222(4) Uani 1 1 d . . . . .
O6 O 0.17047(12) 0.1051(2) 0.16185(8) 0.0246(4) Uani 1 1 d . . . . .
O5 O -0.02315(11) 0.2781(2) 0.28019(8) 0.0236(4) Uani 1 1 d . . . . .
N4 N 0.53403(12) 0.7487(2) 0.47512(8) 0.0158(4) Uani 1 1 d . . . . .
N6 N 0.39420(13) 0.6715(3) 0.46245(9) 0.0174(4) Uani 1 1 d . . . . .
N5 N 0.46126(13) 0.6161(2) 0.38626(9) 0.0167(4) Uani 1 1 d . . . . .
N3 N 0.67200(12) 0.8108(3) 0.48892(9) 0.0196(5) Uani 1 1 d . . . . .
C13 C 0.46545(14) 0.6811(3) 0.44204(10) 0.0147(5) Uani 1 1 d . . . . .
C14 C 0.38430(14) 0.6987(3) 0.52248(10) 0.0155(5) Uani 1 1 d . . . . .
C16 C 0.42639(14) 0.7998(3) 0.62545(10) 0.0143(5) Uani 1 1 d . . . . .
C10 C 0.60259(15) 0.7521(3) 0.45185(10) 0.0160(5) Uani 1 1 d . . . . .
C19 C 0.31389(14) 0.6333(3) 0.53747(11) 0.0182(5) Uani 1 1 d . . . . .
H19 H 0.273887 0.577856 0.507230 0.022 Uiso 1 1 calc R . . . .
C25 C 0.05523(15) 0.2728(3) 0.26873(11) 0.0182(5) Uani 1 1 d . . . . .
C15 C 0.43973(14) 0.7866(3) 0.56653(10) 0.0151(5) Uani 1 1 d . . . . .
H15 H 0.486414 0.837459 0.556515 0.018 Uiso 1 1 calc R . . . .
C17 C 0.35802(15) 0.7284(3) 0.64245(11) 0.0179(5) Uani 1 1 d . . . . .
C22 C 0.26918(15) 0.4378(3) 0.34034(11) 0.0174(5) Uani 1 1 d . . . . .
C7 C 0.74875(15) 0.8306(3) 0.46921(11) 0.0187(5) Uani 1 1 d . . . . .
C23 C 0.19959(15) 0.3499(3) 0.29811(11) 0.0174(5) Uani 1 1 d . . . . .
C24 C 0.11935(15) 0.3517(3) 0.30886(11) 0.0184(5) Uani 1 1 d . . . . .
H24 H 0.108771 0.406436 0.343308 0.022 Uiso 1 1 calc R . . . .
C12 C 0.52931(15) 0.6242(3) 0.36173(10) 0.0177(5) Uani 1 1 d . . . . .
H12 H 0.526356 0.579596 0.322389 0.021 Uiso 1 1 calc R . . . .
C26 C 0.07033(15) 0.1893(3) 0.21896(11) 0.0196(5) Uani 1 1 d . . . . .
H26 H 0.026154 0.134111 0.192101 0.024 Uiso 1 1 calc R . . . .
C5 C 0.89332(15) 0.7805(3) 0.47865(11) 0.0181(5) Uani 1 1 d . . . . .
C11 C 0.60080(15) 0.6938(3) 0.39183(11) 0.0176(5) Uani 1 1 d . . . . .
H11 H 0.647672 0.703686 0.374057 0.021 Uiso 1 1 calc R . . . .
C18 C 0.30186(15) 0.6486(3) 0.59616(11) 0.0190(5) Uani 1 1 d . . . . .
H18 H 0.253303 0.602848 0.605239 0.023 Uiso 1 1 calc R . . . .
C4 C 0.89400(15) 0.8917(3) 0.43143(11) 0.0196(5) Uani 1 1 d . . . . .
C3 C 0.97710(15) 0.8907(3) 0.42438(11) 0.0210(5) Uani 1 1 d . . . . .
C27 C 0.15093(15) 0.1872(3) 0.20875(11) 0.0195(5) Uani 1 1 d . . . . .
C6 C 0.81864(15) 0.7498(3) 0.49856(11) 0.0200(5) Uani 1 1 d . . . . .
H6A H 0.817523 0.676751 0.530642 0.024 Uiso 1 1 calc R . . . .
C28 C 0.21523(15) 0.2688(3) 0.24786(11) 0.0199(5) Uani 1 1 d . . . . .
H28 H 0.269785 0.269210 0.240361 0.024 Uiso 1 1 calc R . . . .
C8 C 0.74936(16) 0.9405(3) 0.42094(12) 0.0241(6) Uani 1 1 d . . . . .
H8 H 0.699019 0.993314 0.401624 0.029 Uiso 1 1 calc R . . . .
C9 C 0.82082(16) 0.9714(3) 0.40199(12) 0.0236(6) Uani 1 1 d . . . . .
H9 H 0.820962 1.044602 0.369802 0.028 Uiso 1 1 calc R . . . .
C2 C 1.01808(17) 0.9827(3) 0.38290(12) 0.0265(6) Uani 1 1 d . . . . .
H2A H 0.976986 1.053332 0.357223 0.040 Uiso 1 1 calc R . . . .
H2B H 1.063880 1.046081 0.407362 0.040 Uiso 1 1 calc R . . . .
H2C H 1.040370 0.909210 0.356762 0.040 Uiso 1 1 calc R . . . .
C21 C 0.66956(16) 0.8671(4) 0.55064(11) 0.0265(6) Uani 1 1 d . . . . .
H21A H 0.725030 0.906022 0.571632 0.040 Uiso 1 1 calc R . . . .
H21B H 0.628712 0.953436 0.547252 0.040 Uiso 1 1 calc R . . . .
H21C H 0.653298 0.779262 0.574100 0.040 Uiso 1 1 calc R . . . .
C20 C 0.34133(16) 0.7345(3) 0.70599(11) 0.0251(6) Uani 1 1 d . . . . .
H20A H 0.386028 0.794365 0.733340 0.038 Uiso 1 1 calc R . . . .
H20B H 0.287523 0.786879 0.704079 0.038 Uiso 1 1 calc R . . . .
H20C H 0.339625 0.626141 0.721664 0.038 Uiso 1 1 calc R . . . .
C1 C 1.10378(16) 0.7342(4) 0.47528(13) 0.0296(6) Uani 1 1 d . . . . .
H1A H 1.115918 0.654338 0.507950 0.044 Uiso 1 1 calc R . . . .
H1B H 1.113679 0.688404 0.437432 0.044 Uiso 1 1 calc R . . . .
H1C H 1.140324 0.826418 0.487217 0.044 Uiso 1 1 calc R . . . .
C29 C -0.2062(2) 0.3804(4) 0.17704(18) 0.0503(9) Uani 1 1 d . . . . .
H29A H -0.234452 0.369975 0.210759 0.075 Uiso 1 1 calc GR . . . .
H29B H -0.247618 0.375351 0.137855 0.075 Uiso 1 1 calc GR . . . .
H29C H -0.176821 0.482571 0.180363 0.075 Uiso 1 1 calc GR . . . .
N7 N 0.56491(13) 0.7904(3) 0.72148(9) 0.0166(4) Uani 1 1 d . . . . .
N2 N 0.96895(13) 0.7136(3) 0.49991(9) 0.0226(5) Uani 1 1 d . . . . .
O8 O 0.03736(17) -0.0667(3) 0.11082(10) 0.0415(6) Uani 1 1 d . . . . .
N1 N 1.01686(13) 0.7835(3) 0.46524(9) 0.0220(5) Uani 1 1 d . . . . .
H5 H 0.4146(19) 0.556(4) 0.3681(14) 0.027(8) Uiso 1 1 d . . . . .
H6 H 0.353(2) 0.623(4) 0.4383(14) 0.031(8) Uiso 1 1 d . . . . .
H7A H 0.5423(19) 0.728(4) 0.7432(14) 0.029(8) Uiso 1 1 d . . . . .
H7B H 0.5962(19) 0.738(4) 0.7030(14) 0.026(8) Uiso 1 1 d . . . . .
H7 H -0.179(2) 0.164(5) 0.1611(17) 0.057(11) Uiso 1 1 d . . . . .
H8A H 0.014(2) -0.116(5) 0.0726(19) 0.060(11) Uiso 1 1 d . . . . .
H6B H 0.127(2) 0.052(5) 0.1433(17) 0.048(10) Uiso 1 1 d . . . . .
H5A H -0.067(2) 0.249(5) 0.2467(18) 0.058(11) Uiso 1 1 d . . . . .
H8B H 0.0734(18) -0.144(4) 0.1203(13) 0.014(7) 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 O1 1.4320(17) . ?
S1 O2 1.4411(17) . ?
S1 C16 1.780(2) . ?
S1 N7 1.605(2) . ?
O7 C29 1.427(4) . ?
O7 H7 0.96(4) . ?
O3 C22 1.265(3) . ?
O4 C22 1.262(3) . ?
O6 C27 1.359(3) . ?
O6 H6B 0.87(4) . ?
O5 C25 1.372(3) . ?
O5 H5A 0.94(4) . ?
N4 C13 1.325(3) . ?
N4 C10 1.348(3) . ?
N6 C13 1.355(3) . ?
N6 C14 1.413(3) . ?
N6 H6 0.87(3) . ?
N5 C13 1.353(3) . ?
N5 C12 1.358(3) . ?
N5 H5 0.93(3) . ?
N3 C10 1.340(3) . ?
N3 C7 1.440(3) . ?
N3 C21 1.473(3) . ?
C14 C19 1.391(3) . ?
C14 C15 1.391(3) . ?
C16 C15 1.394(3) . ?
C16 C17 1.403(3) . ?
C10 C11 1.427(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.383(3) . ?
C25 C24 1.386(3) . ?
C25 C26 1.390(3) . ?
C15 H15 0.9500 . ?
C17 C18 1.391(3) . ?
C17 C20 1.514(3) . ?
C22 C23 1.500(3) . ?
C7 C6 1.365(4) . ?
C7 C8 1.426(4) . ?
C23 C24 1.395(3) . ?
C23 C28 1.393(3) . ?
C24 H24 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.346(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.396(3) . ?
C5 C4 1.416(3) . ?
C5 C6 1.424(3) . ?
C5 N2 1.347(3) . ?
C11 H11 0.9500 . ?
C18 H18 0.9500 . ?
C4 C3 1.411(3) . ?
C4 C9 1.401(4) . ?
C3 C2 1.487(4) . ?
C3 N1 1.342(3) . ?
C27 C28 1.388(3) . ?
C6 H6A 0.9500 . ?
C28 H28 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.364(4) . ?
C9 H9 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 N1 1.454(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
N7 H7A 0.86(3) . ?
N7 H7B 0.85(3) . ?
N2 N1 1.363(3) . ?
O8 H8A 0.95(4) . ?
O8 H8B 0.87(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 118.64(11) . . ?
O1 S1 C16 107.98(10) . . ?
O1 S1 N7 107.04(11) . . ?
O2 S1 C16 107.45(11) . . ?
O2 S1 N7 106.98(11) . . ?
N7 S1 C16 108.41(11) . . ?
C29 O7 H7 106(2) . . ?
C27 O6 H6B 108(2) . . ?
C25 O5 H5A 114(2) . . ?
C13 N4 C10 118.1(2) . . ?
C13 N6 C14 127.8(2) . . ?
C13 N6 H6 116(2) . . ?
C14 N6 H6 115(2) . . ?
C13 N5 C12 119.0(2) . . ?
C13 N5 H5 119.0(18) . . ?
C12 N5 H5 121.4(18) . . ?
C10 N3 C7 122.1(2) . . ?
C10 N3 C21 119.8(2) . . ?
C7 N3 C21 117.99(19) . . ?
N4 C13 N6 121.7(2) . . ?
N4 C13 N5 123.1(2) . . ?
N5 C13 N6 115.3(2) . . ?
C19 C14 N6 117.0(2) . . ?
C15 C14 N6 124.2(2) . . ?
C15 C14 C19 118.8(2) . . ?
C15 C16 S1 115.10(18) . . ?
C15 C16 C17 122.5(2) . . ?
C17 C16 S1 122.44(18) . . ?
N4 C10 C11 121.5(2) . . ?
N3 C10 N4 115.8(2) . . ?
N3 C10 C11 122.7(2) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.3(2) . . ?
C18 C19 H19 119.8 . . ?
O5 C25 C24 117.9(2) . . ?
O5 C25 C26 121.2(2) . . ?
C24 C25 C26 120.9(2) . . ?
C14 C15 C16 119.7(2) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C16 C17 C20 125.0(2) . . ?
C18 C17 C16 115.9(2) . . ?
C18 C17 C20 119.0(2) . . ?
O3 C22 C23 119.2(2) . . ?
O4 C22 O3 122.9(2) . . ?
O4 C22 C23 118.0(2) . . ?
C6 C7 N3 119.5(2) . . ?
C6 C7 C8 122.4(2) . . ?
C8 C7 N3 118.0(2) . . ?
C24 C23 C22 119.9(2) . . ?
C28 C23 C22 119.8(2) . . ?
C28 C23 C24 120.4(2) . . ?
C25 C24 C23 119.3(2) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
N5 C12 H12 119.2 . . ?
C11 C12 N5 121.6(2) . . ?
C11 C12 H12 119.2 . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.5(2) . . ?
C27 C26 H26 120.3 . . ?
C4 C5 C6 120.8(2) . . ?
N2 C5 C4 112.0(2) . . ?
N2 C5 C6 127.2(2) . . ?
C10 C11 H11 121.7 . . ?
C12 C11 C10 116.6(2) . . ?
C12 C11 H11 121.7 . . ?
C19 C18 C17 122.6(2) . . ?
C19 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C3 C4 C5 104.9(2) . . ?
C9 C4 C5 120.9(2) . . ?
C9 C4 C3 134.2(2) . . ?
C4 C3 C2 131.2(2) . . ?
N1 C3 C4 104.9(2) . . ?
N1 C3 C2 123.9(2) . . ?
O6 C27 C26 122.5(2) . . ?
O6 C27 C28 117.3(2) . . ?
C28 C27 C26 120.1(2) . . ?
C7 C6 C5 116.6(2) . . ?
C7 C6 H6A 121.7 . . ?
C5 C6 H6A 121.7 . . ?
C23 C28 H28 120.1 . . ?
C27 C28 C23 119.8(2) . . ?
C27 C28 H28 120.1 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.3(2) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 H9 121.0 . . ?
C8 C9 C4 118.0(2) . . ?
C8 C9 H9 121.0 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
O7 C29 H29A 109.5 . . ?
O7 C29 H29B 109.5 . . ?
O7 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
S1 N7 H7A 116(2) . . ?
S1 N7 H7B 113(2) . . ?
H7A N7 H7B 111(3) . . ?
C5 N2 N1 103.0(2) . . ?
H8A O8 H8B 90(3) . . ?
C3 N1 C1 127.0(2) . . ?
C3 N1 N2 115.2(2) . . ?
N2 N1 C1 117.7(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C16 C15 C14 178.67(18) . . . . ?
S1 C16 C17 C18 178.15(18) . . . . ?
S1 C16 C17 C20 -1.0(3) . . . . ?
O1 S1 C16 C15 13.7(2) . . . . ?
O1 S1 C16 C17 -167.03(19) . . . . ?
O2 S1 C16 C15 142.73(18) . . . . ?
O2 S1 C16 C17 -38.0(2) . . . . ?
O3 C22 C23 C24 -7.4(3) . . . . ?
O3 C22 C23 C28 171.7(2) . . . . ?
O4 C22 C23 C24 172.5(2) . . . . ?
O4 C22 C23 C28 -8.4(3) . . . . ?
O6 C27 C28 C23 -177.5(2) . . . . ?
O5 C25 C24 C23 -179.3(2) . . . . ?
O5 C25 C26 C27 179.8(2) . . . . ?
N4 C10 C11 C12 -5.1(3) . . . . ?
N6 C14 C19 C18 177.1(2) . . . . ?
N6 C14 C15 C16 -176.8(2) . . . . ?
N5 C12 C11 C10 2.7(4) . . . . ?
N3 C10 C11 C12 173.8(2) . . . . ?
N3 C7 C6 C5 -177.1(2) . . . . ?
N3 C7 C8 C9 176.7(2) . . . . ?
C13 N4 C10 N3 -175.1(2) . . . . ?
C13 N4 C10 C11 3.8(3) . . . . ?
C13 N6 C14 C19 -159.6(2) . . . . ?
C13 N6 C14 C15 21.0(4) . . . . ?
C13 N5 C12 C11 0.7(3) . . . . ?
C14 N6 C13 N4 -13.4(4) . . . . ?
C14 N6 C13 N5 166.1(2) . . . . ?
C14 C19 C18 C17 0.1(4) . . . . ?
C16 C17 C18 C19 2.9(4) . . . . ?
C10 N4 C13 N6 179.3(2) . . . . ?
C10 N4 C13 N5 -0.1(3) . . . . ?
C10 N3 C7 C6 -118.6(3) . . . . ?
C10 N3 C7 C8 64.1(3) . . . . ?
C19 C14 C15 C16 3.7(3) . . . . ?
C25 C26 C27 O6 178.4(2) . . . . ?
C25 C26 C27 C28 -0.4(4) . . . . ?
C15 C14 C19 C18 -3.4(4) . . . . ?
C15 C16 C17 C18 -2.6(3) . . . . ?
C15 C16 C17 C20 178.2(2) . . . . ?
C17 C16 C15 C14 -0.6(4) . . . . ?
C22 C23 C24 C25 178.6(2) . . . . ?
C22 C23 C28 C27 179.9(2) . . . . ?
C7 N3 C10 N4 -176.3(2) . . . . ?
C7 N3 C10 C11 4.8(4) . . . . ?
C7 C8 C9 C4 0.0(4) . . . . ?
C24 C25 C26 C27 -1.0(4) . . . . ?
C24 C23 C28 C27 -0.9(4) . . . . ?
C12 N5 C13 N4 -2.1(3) . . . . ?
C12 N5 C13 N6 178.4(2) . . . . ?
C26 C25 C24 C23 1.5(4) . . . . ?
C26 C27 C28 C23 1.4(4) . . . . ?
C5 C4 C3 C2 -179.1(3) . . . . ?
C5 C4 C3 N1 0.6(3) . . . . ?
C5 C4 C9 C8 1.1(4) . . . . ?
C5 N2 N1 C3 0.8(3) . . . . ?
C5 N2 N1 C1 -178.3(2) . . . . ?
C4 C5 C6 C7 1.0(3) . . . . ?
C4 C5 N2 N1 -0.3(3) . . . . ?
C4 C3 N1 C1 178.1(2) . . . . ?
C4 C3 N1 N2 -0.9(3) . . . . ?
C3 C4 C9 C8 179.0(3) . . . . ?
C6 C7 C8 C9 -0.6(4) . . . . ?
C6 C5 C4 C3 179.9(2) . . . . ?
C6 C5 C4 C9 -1.7(4) . . . . ?
C6 C5 N2 N1 179.6(2) . . . . ?
C28 C23 C24 C25 -0.5(4) . . . . ?
C8 C7 C6 C5 0.1(4) . . . . ?
C9 C4 C3 C2 2.7(5) . . . . ?
C9 C4 C3 N1 -177.5(3) . . . . ?
C2 C3 N1 C1 -2.1(4) . . . . ?
C2 C3 N1 N2 178.8(2) . . . . ?
C21 N3 C10 N4 -0.3(3) . . . . ?
C21 N3 C10 C11 -179.2(2) . . . . ?
C21 N3 C7 C6 65.3(3) . . . . ?
C21 N3 C7 C8 -112.0(3) . . . . ?
C20 C17 C18 C19 -177.9(2) . . . . ?
N7 S1 C16 C15 -101.97(19) . . . . ?
N7 S1 C16 C17 77.3(2) . . . . ?
N2 C5 C4 C3 -0.2(3) . . . . ?
N2 C5 C4 C9 178.2(2) . . . . ?
N2 C5 C6 C7 -178.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT417_PAZ_35DHBA_MeOH_H2O 
;
PROBLEM: Short Inter D-H..H-D       H6B      ..H8B      .       1.88 Ang.  
RESPONSE: The hydrogen atoms attached to the oxygen atom of the water molecule
were included in geometrically calculated positions and were refined according
to the riding model. Therefore, the positions and orienations of hydrogen atoms
attached to oxygen atom of water molecule is inaccurate.
;
_vrf_PLAT420_PAZ_35DHBA_MeOH_H2O 
;
PROBLEM: D-H Without Acceptor       O8       --H8B      .     Please Check 
RESPONSE: The hydrogen atoms attached to the oxygen atom of the water molecule
were included in geometrically calculated positions and were refined according
to the riding model. Therefore, the positions and orienations of hydrogen atoms
attached to oxygen atom of water molecule is inaccurate.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_PAZ_CFA_CH3CN
_database_code_depnum_ccdc_archive 'CCDC 2050563'
loop_
_audit_author_name
_audit_author_address
'Sunil Rai'
;CSIR National Chemical Laboratory, Pune
India
;
_audit_update_record             
;
2020-12-16 deposited with the CCDC.	2021-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H24 N7 O2 S, C9 H7 O4, C2 H3 N'
_chemical_formula_sum            'C32 H34 N8 O6 S'
_chemical_formula_weight         658.73

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                   16.0673(17)
_cell_length_b                   8.5659(9)
_cell_length_c                   23.125(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.194(3)
_cell_angle_gamma                90
_cell_volume                     3056.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9844
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      26.33

_exptl_crystal_description       cube
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             1384
_exptl_transmission_factor_min   0.951
_exptl_transmission_factor_max   0.967
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.167
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_process_details   'sadabs (bruker, 2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            98113
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.541
_diffrn_reflns_theta_max         26.440
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6300
_reflns_number_gt                5377
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0424P)²+5.6664P] 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         6260
_refine_ls_number_parameters     453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1355
_refine_ls_wR_factor_gt          0.1296
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002

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 0.51769(4) 0.86600(7) 0.67970(3) 0.01266(15) Uani 1 1 d . . . . .
O2 O 0.47237(11) 0.9634(2) 0.71190(8) 0.0164(4) Uani 1 1 d . . . . .
O6 O -0.08555(12) -0.0704(2) 0.09334(8) 0.0187(4) Uani 1 1 d . . . . .
O3 O 0.24508(11) 0.4781(2) 0.38974(8) 0.0181(4) Uani 1 1 d . . . . .
O1 O 0.57318(12) 0.9393(2) 0.64895(8) 0.0196(4) Uani 1 1 d . . . . .
O4 O 0.32249(11) 0.4451(2) 0.32447(8) 0.0213(4) Uani 1 1 d . . . . .
O5 O 0.07895(12) -0.0724(2) 0.07853(9) 0.0235(4) Uani 1 1 d . . . . .
N4 N 0.53014(12) 0.7527(3) 0.47030(9) 0.0130(4) Uani 1 1 d . . . . .
N5 N 0.44705(13) 0.6260(3) 0.38274(9) 0.0144(4) Uani 1 1 d . . . . .
N6 N 0.39289(13) 0.6492(3) 0.46358(9) 0.0155(5) Uani 1 1 d . . . . .
N2 N 0.97299(13) 0.7628(3) 0.49077(10) 0.0178(5) Uani 1 1 d . . . . .
N3 N 0.66594(13) 0.8433(3) 0.47630(9) 0.0155(5) Uani 1 1 d . . . . .
N8 N 0.8414(2) 1.2784(5) 0.76689(16) 0.0579(10) Uani 1 1 d . . . . .
C3 C 0.97384(16) 0.9293(3) 0.41404(11) 0.0164(5) Uani 1 1 d . . . . .
C21 C 0.35080(16) 0.6982(3) 0.70153(11) 0.0194(6) Uani 1 1 d . . . . .
H21C H 0.338139 0.805626 0.710959 0.029 Uiso 1 1 calc R U . . .
H21B H 0.402877 0.661333 0.731662 0.029 Uiso 1 1 calc R U . . .
H21A H 0.301682 0.630801 0.701943 0.029 Uiso 1 1 calc R U . . .
C11 C 0.58598(15) 0.7168(3) 0.38394(11) 0.0136(5) Uani 1 1 d . . . . .
H11 H 0.631178 0.730107 0.365239 0.016 Uiso 1 1 calc R U . . .
C18 C 0.43751(15) 0.7580(3) 0.62545(11) 0.0132(5) Uani 1 1 d . . . . .
C8 C 0.81689(16) 0.7881(3) 0.48585(11) 0.0165(5) Uani 1 1 d . . . . .
H8 H 0.818303 0.718636 0.518133 0.020 Uiso 1 1 calc R U . . .
C12 C 0.51133(15) 0.6452(3) 0.35551(11) 0.0141(5) Uani 1 1 d . . . . .
H12 H 0.503294 0.607350 0.315719 0.017 Uiso 1 1 calc R U . . .
C10 C 0.59420(15) 0.7719(3) 0.44349(11) 0.0118(5) Uani 1 1 d . . . . .
C4 C 0.88858(16) 0.9239(3) 0.41895(11) 0.0154(5) Uani 1 1 d . . . . .
C19 C 0.44933(15) 0.7481(3) 0.56820(11) 0.0127(5) Uani 1 1 d . . . . .
H19 H 0.498780 0.793882 0.560151 0.015 Uiso 1 1 calc R U . . .
C29 C 0.06151(16) 0.0076(3) 0.12422(11) 0.0162(5) Uani 1 1 d . . . . .
C25 C 0.11440(16) 0.1736(3) 0.21201(11) 0.0161(5) Uani 1 1 d . . . . .
C6 C 0.73789(16) 0.9642(3) 0.40606(12) 0.0163(5) Uani 1 1 d . . . . .
H6 H 0.684280 1.011379 0.385537 0.020 Uiso 1 1 calc R U . . .
C15 C 0.31403(15) 0.6103(3) 0.53566(11) 0.0137(5) Uani 1 1 d . . . . .
H15 H 0.270355 0.560898 0.504763 0.016 Uiso 1 1 calc R U . . .
C14 C 0.38792(15) 0.6703(3) 0.52277(11) 0.0141(5) Uani 1 1 d . . . . .
C28 C -0.02073(16) 0.0076(3) 0.13404(11) 0.0155(5) Uani 1 1 d . . . . .
C9 C 0.89225(15) 0.8195(3) 0.46713(11) 0.0159(5) Uani 1 1 d . . . . .
C22 C 0.25637(15) 0.4184(3) 0.34253(11) 0.0151(5) Uani 1 1 d . . . . .
C17 C 0.36568(15) 0.6934(3) 0.64008(11) 0.0139(5) Uani 1 1 d . . . . .
C13 C 0.45928(15) 0.6781(3) 0.43963(11) 0.0123(5) Uani 1 1 d . . . . .
C7 C 0.74201(15) 0.8625(3) 0.45521(11) 0.0149(5) Uani 1 1 d . . . . .
C24 C 0.18512(16) 0.2647(3) 0.25122(12) 0.0168(5) Uani 1 1 d . . . . .
H24 H 0.232676 0.290565 0.236165 0.020 Uiso 1 1 calc R U . . .
C32 C 0.8095(2) 1.2063(4) 0.72587(16) 0.0362(8) Uani 1 1 d . . . . .
C31 C 0.7645(2) 1.1261(5) 0.67111(17) 0.0434(9) Uani 1 1 d . . . . .
H31A H 0.769607 1.186570 0.636277 0.065 Uiso 1 1 calc R U . . .
H31B H 0.703170 1.114830 0.669424 0.065 Uiso 1 1 calc R U . . .
H31C H 0.790204 1.022622 0.670471 0.065 Uiso 1 1 calc R U . . .
N1 N 1.01941(13) 0.8326(3) 0.45675(10) 0.0170(5) Uani 1 1 d . . . . .
N7 N 0.57691(14) 0.7469(3) 0.72799(10) 0.0159(5) Uani 1 1 d . . . . .
C16 C 0.30415(15) 0.6224(3) 0.59264(11) 0.0154(5) Uani 1 1 d . . . . .
H16 H 0.253295 0.580654 0.600027 0.018 Uiso 1 1 calc R U . . .
C30 C 0.12693(16) 0.0940(3) 0.16242(12) 0.0173(5) Uani 1 1 d . . . . .
H30 H 0.181922 0.099178 0.154707 0.021 Uiso 1 1 calc R U . . .
C26 C 0.03242(16) 0.1684(3) 0.22222(12) 0.0190(6) Uani 1 1 d . . . . .
H26 H 0.022512 0.220948 0.255867 0.023 Uiso 1 1 calc R U . . .
C5 C 0.81049(16) 0.9951(3) 0.38785(12) 0.0174(5) Uani 1 1 d . . . . .
H5 H 0.807845 1.063114 0.354944 0.021 Uiso 1 1 calc R U . . .
C27 C -0.03384(17) 0.0864(3) 0.18310(12) 0.0201(6) Uani 1 1 d . . . . .
H27 H -0.089441 0.083957 0.189955 0.024 Uiso 1 1 calc R U . . .
C23 C 0.18788(16) 0.3141(3) 0.30637(12) 0.0171(5) Uani 1 1 d . . . . .
H23 H 0.143516 0.280647 0.323414 0.020 Uiso 1 1 calc R U . . .
C2 C 1.01151(17) 1.0205(4) 0.37224(13) 0.0229(6) Uani 1 1 d . . . . .
H2B H 1.037515 0.948628 0.349236 0.034 Uiso 1 1 calc R U . . .
H2A H 1.056078 1.091613 0.395617 0.034 Uiso 1 1 calc R U . . .
H2C H 0.965608 1.080966 0.344476 0.034 Uiso 1 1 calc R U . . .
C20 C 0.67058(17) 0.8989(4) 0.53733(12) 0.0228(6) Uani 1 1 d . . . . .
H20C H 0.620002 0.964288 0.535919 0.034 Uiso 1 1 calc R U . . .
H20A H 0.723594 0.960249 0.552943 0.034 Uiso 1 1 calc R U . . .
H20B H 0.671245 0.809222 0.563762 0.034 Uiso 1 1 calc R U . . .
C1 C 1.11101(16) 0.7955(3) 0.46950(12) 0.0212(6) Uani 1 1 d . . . . .
H1C H 1.124646 0.770011 0.431839 0.032 Uiso 1 1 calc R U . . .
H1A H 1.124584 0.705733 0.496806 0.032 Uiso 1 1 calc R U . . .
H1B H 1.145552 0.885598 0.488439 0.032 Uiso 1 1 calc R U . . .
H1 H 0.353(2) 0.598(4) 0.4428(14) 0.018(8) Uiso 1 1 d . . . . .
H2 H 0.400(3) 0.558(5) 0.3637(18) 0.053(12) Uiso 1 1 d . . . . .
H3 H 0.033(3) -0.122(5) 0.0537(19) 0.065(14) Uiso 1 1 d . . . . .
H14 H -0.133(3) -0.049(5) 0.1020(17) 0.045(11) Uiso 1 1 d . . . . .
H7A H 0.607(2) 0.697(4) 0.7114(16) 0.036(10) Uiso 1 1 d . . . . .
H7B H 0.548(2) 0.692(4) 0.7477(14) 0.019(8) 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 O1 1.4311(18) . ?
S1 O2 1.4432(18) . ?
S1 N7 1.613(2) . ?
S1 C18 1.785(2) . ?
O6 C28 1.367(3) . ?
O6 H14 0.86(4) . ?
O3 C22 1.264(3) . ?
O4 C22 1.266(3) . ?
O5 C29 1.353(3) . ?
O5 H3 0.91(5) . ?
N4 C13 1.326(3) . ?
N4 C10 1.351(3) . ?
N5 C13 1.350(3) . ?
N5 C12 1.361(3) . ?
N5 H2 0.95(4) . ?
N6 C13 1.355(3) . ?
N6 C14 1.405(3) . ?
N6 H1 0.81(3) . ?
N2 C9 1.350(3) . ?
N2 N1 1.364(3) . ?
N3 C10 1.338(3) . ?
N3 C7 1.446(3) . ?
N3 C20 1.472(3) . ?
N8 C32 1.128(5) . ?
C3 N1 1.339(3) . ?
C3 C4 1.407(3) . ?
C3 C2 1.496(4) . ?
C21 C17 1.506(3) . ?
C21 H21C 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21A 0.9800 . ?
C11 C12 1.344(3) . ?
C11 C10 1.427(3) . ?
C11 H11 0.9500 . ?
C18 C19 1.391(3) . ?
C18 C17 1.404(3) . ?
C8 C7 1.371(4) . ?
C8 C9 1.421(4) . ?
C8 H8 0.9500 . ?
C12 H12 0.9500 . ?
C4 C5 1.400(4) . ?
C4 C9 1.417(4) . ?
C19 C14 1.394(3) . ?
C19 H19 0.9500 . ?
C29 C30 1.383(4) . ?
C29 C28 1.402(4) . ?
C25 C30 1.396(4) . ?
C25 C26 1.402(4) . ?
C25 C24 1.466(3) . ?
C6 C5 1.372(4) . ?
C6 C7 1.419(4) . ?
C6 H6 0.9500 . ?
C15 C16 1.374(3) . ?
C15 C14 1.400(3) . ?
C15 H15 0.9500 . ?
C28 C27 1.386(4) . ?
C22 C23 1.482(3) . ?
C17 C16 1.395(4) . ?
C24 C23 1.332(4) . ?
C24 H24 0.9500 . ?
C32 C31 1.445(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
N1 C1 1.453(3) . ?
N7 H7A 0.81(4) . ?
N7 H7B 0.87(3) . ?
C16 H16 0.9500 . ?
C30 H30 0.9500 . ?
C26 C27 1.381(4) . ?
C26 H26 0.9500 . ?
C5 H5 0.9500 . ?
C27 H27 0.9500 . ?
C23 H23 0.9500 . ?
C2 H2B 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2C 0.9800 . ?
C20 H20C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 118.46(12) . . ?
O1 S1 N7 107.01(12) . . ?
O2 S1 N7 107.08(11) . . ?
O1 S1 C18 107.79(11) . . ?
O2 S1 C18 107.04(11) . . ?
N7 S1 C18 109.24(12) . . ?
C28 O6 H14 107(3) . . ?
C29 O5 H3 115(3) . . ?
C13 N4 C10 117.6(2) . . ?
C13 N5 C12 119.2(2) . . ?
C13 N5 H2 122(2) . . ?
C12 N5 H2 117(2) . . ?
C13 N6 C14 129.8(2) . . ?
C13 N6 H1 116(2) . . ?
C14 N6 H1 113(2) . . ?
C9 N2 N1 103.1(2) . . ?
C10 N3 C7 122.4(2) . . ?
C10 N3 C20 119.8(2) . . ?
C7 N3 C20 117.7(2) . . ?
N1 C3 C4 105.3(2) . . ?
N1 C3 C2 124.3(2) . . ?
C4 C3 C2 130.4(2) . . ?
C17 C21 H21C 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21C C21 H21B 109.5 . . ?
C17 C21 H21A 109.5 . . ?
H21C C21 H21A 109.5 . . ?
H21B C21 H21A 109.5 . . ?
C12 C11 C10 116.9(2) . . ?
C12 C11 H11 121.5 . . ?
C10 C11 H11 121.5 . . ?
C19 C18 C17 123.0(2) . . ?
C19 C18 S1 115.92(18) . . ?
C17 C18 S1 121.03(19) . . ?
C7 C8 C9 117.0(2) . . ?
C7 C8 H8 121.5 . . ?
C9 C8 H8 121.5 . . ?
C11 C12 N5 121.2(2) . . ?
C11 C12 H12 119.4 . . ?
N5 C12 H12 119.4 . . ?
N3 C10 N4 116.2(2) . . ?
N3 C10 C11 122.1(2) . . ?
N4 C10 C11 121.7(2) . . ?
C5 C4 C3 134.3(2) . . ?
C5 C4 C9 120.9(2) . . ?
C3 C4 C9 104.8(2) . . ?
C18 C19 C14 119.4(2) . . ?
C18 C19 H19 120.3 . . ?
C14 C19 H19 120.3 . . ?
O5 C29 C30 118.9(2) . . ?
O5 C29 C28 122.4(2) . . ?
C30 C29 C28 118.6(2) . . ?
C30 C25 C26 118.7(2) . . ?
C30 C25 C24 120.3(2) . . ?
C26 C25 C24 121.0(2) . . ?
C5 C6 C7 120.7(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.6 . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C19 C14 C15 118.6(2) . . ?
C19 C14 N6 125.1(2) . . ?
C15 C14 N6 116.3(2) . . ?
O6 C28 C27 122.7(2) . . ?
O6 C28 C29 117.4(2) . . ?
C27 C28 C29 119.9(2) . . ?
N2 C9 C4 111.7(2) . . ?
N2 C9 C8 127.8(2) . . ?
C4 C9 C8 120.5(2) . . ?
O3 C22 O4 123.2(2) . . ?
O3 C22 C23 118.0(2) . . ?
O4 C22 C23 118.8(2) . . ?
C16 C17 C18 115.6(2) . . ?
C16 C17 C21 119.3(2) . . ?
C18 C17 C21 125.0(2) . . ?
N4 C13 N5 123.4(2) . . ?
N4 C13 N6 121.7(2) . . ?
N5 C13 N6 114.9(2) . . ?
C8 C7 C6 122.5(2) . . ?
C8 C7 N3 118.4(2) . . ?
C6 C7 N3 119.0(2) . . ?
C23 C24 C25 125.1(2) . . ?
C23 C24 H24 117.5 . . ?
C25 C24 H24 117.5 . . ?
N8 C32 C31 175.0(4) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C3 N1 N2 115.0(2) . . ?
C3 N1 C1 126.8(2) . . ?
N2 N1 C1 118.2(2) . . ?
S1 N7 H7A 108(3) . . ?
S1 N7 H7B 114(2) . . ?
H7A N7 H7B 116(3) . . ?
C15 C16 C17 122.7(2) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C29 C30 C25 121.8(2) . . ?
C29 C30 H30 119.1 . . ?
C25 C30 H30 119.1 . . ?
C27 C26 C25 119.6(2) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C6 C5 C4 118.4(2) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C26 C27 C28 121.2(2) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C24 C23 C22 123.6(2) . . ?
C24 C23 H23 118.2 . . ?
C22 C23 H23 118.2 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2A 109.5 . . ?
H2B C2 H2A 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
N3 C20 H20C 109.5 . . ?
N3 C20 H20A 109.5 . . ?
H20C C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
H20C C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
H1C C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1C C1 H1B 109.5 . . ?
H1A C1 H1B 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
O1 S1 C18 C19 7.7(2) . . . . ?
O2 S1 C18 C19 136.18(19) . . . . ?
N7 S1 C18 C19 -108.2(2) . . . . ?
O1 S1 C18 C17 -169.9(2) . . . . ?
O2 S1 C18 C17 -41.4(2) . . . . ?
N7 S1 C18 C17 74.2(2) . . . . ?
C10 C11 C12 N5 -0.3(4) . . . . ?
C13 N5 C12 C11 -1.0(4) . . . . ?
C7 N3 C10 N4 175.7(2) . . . . ?
C20 N3 C10 N4 -1.4(3) . . . . ?
C7 N3 C10 C11 -3.4(4) . . . . ?
C20 N3 C10 C11 179.5(2) . . . . ?
C13 N4 C10 N3 -178.0(2) . . . . ?
C13 N4 C10 C11 1.1(4) . . . . ?
C12 C11 C10 N3 179.3(2) . . . . ?
C12 C11 C10 N4 0.2(4) . . . . ?
N1 C3 C4 C5 -179.2(3) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
N1 C3 C4 C9 0.4(3) . . . . ?
C2 C3 C4 C9 -179.0(3) . . . . ?
C17 C18 C19 C14 -0.3(4) . . . . ?
S1 C18 C19 C14 -177.82(19) . . . . ?
C18 C19 C14 C15 2.8(4) . . . . ?
C18 C19 C14 N6 -178.7(2) . . . . ?
C16 C15 C14 C19 -2.7(4) . . . . ?
C16 C15 C14 N6 178.7(2) . . . . ?
C13 N6 C14 C19 9.5(4) . . . . ?
C13 N6 C14 C15 -171.9(3) . . . . ?
O5 C29 C28 O6 -3.6(4) . . . . ?
C30 C29 C28 O6 175.9(2) . . . . ?
O5 C29 C28 C27 177.3(3) . . . . ?
C30 C29 C28 C27 -3.3(4) . . . . ?
N1 N2 C9 C4 -0.1(3) . . . . ?
N1 N2 C9 C8 -178.9(3) . . . . ?
C5 C4 C9 N2 179.5(2) . . . . ?
C3 C4 C9 N2 -0.2(3) . . . . ?
C5 C4 C9 C8 -1.6(4) . . . . ?
C3 C4 C9 C8 178.6(2) . . . . ?
C7 C8 C9 N2 178.8(3) . . . . ?
C7 C8 C9 C4 0.2(4) . . . . ?
C19 C18 C17 C16 -2.3(4) . . . . ?
S1 C18 C17 C16 175.11(19) . . . . ?
C19 C18 C17 C21 178.7(2) . . . . ?
S1 C18 C17 C21 -3.8(4) . . . . ?
C10 N4 C13 N5 -2.5(4) . . . . ?
C10 N4 C13 N6 177.9(2) . . . . ?
C12 N5 C13 N4 2.4(4) . . . . ?
C12 N5 C13 N6 -177.9(2) . . . . ?
C14 N6 C13 N4 -8.5(4) . . . . ?
C14 N6 C13 N5 171.8(2) . . . . ?
C9 C8 C7 C6 1.3(4) . . . . ?
C9 C8 C7 N3 -174.9(2) . . . . ?
C5 C6 C7 C8 -1.5(4) . . . . ?
C5 C6 C7 N3 174.8(2) . . . . ?
C10 N3 C7 C8 -115.4(3) . . . . ?
C20 N3 C7 C8 61.8(3) . . . . ?
C10 N3 C7 C6 68.2(3) . . . . ?
C20 N3 C7 C6 -114.6(3) . . . . ?
C30 C25 C24 C23 -163.4(3) . . . . ?
C26 C25 C24 C23 18.6(4) . . . . ?
C4 C3 N1 N2 -0.6(3) . . . . ?
C2 C3 N1 N2 178.9(2) . . . . ?
C4 C3 N1 C1 178.9(2) . . . . ?
C2 C3 N1 C1 -1.6(4) . . . . ?
C9 N2 N1 C3 0.4(3) . . . . ?
C9 N2 N1 C1 -179.1(2) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C18 C17 C16 C15 2.5(4) . . . . ?
C21 C17 C16 C15 -178.5(2) . . . . ?
O5 C29 C30 C25 -177.1(2) . . . . ?
C28 C29 C30 C25 3.4(4) . . . . ?
C26 C25 C30 C29 -1.5(4) . . . . ?
C24 C25 C30 C29 -179.6(2) . . . . ?
C30 C25 C26 C27 -0.5(4) . . . . ?
C24 C25 C26 C27 177.5(3) . . . . ?
C7 C6 C5 C4 0.0(4) . . . . ?
C3 C4 C5 C6 -178.9(3) . . . . ?
C9 C4 C5 C6 1.5(4) . . . . ?
C25 C26 C27 C28 0.6(4) . . . . ?
O6 C28 C27 C26 -177.8(3) . . . . ?
C29 C28 C27 C26 1.3(4) . . . . ?
C25 C24 C23 C22 -174.1(2) . . . . ?
O3 C22 C23 C24 168.6(3) . . . . ?
O4 C22 C23 C24 -10.4(4) . . . . ?

_refine_diff_density_max         0.553
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_PAZ_23DHBA
_database_code_depnum_ccdc_archive 'CCDC 2050558'
loop_
_audit_author_name
_audit_author_address
'Sunil Rai'
;CSIR National Chemical Laboratory, Pune
India
;
_audit_update_record             
;
2020-12-16 deposited with the CCDC.	2021-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H24 N7 O2 S, C7 H5 O4'
_chemical_formula_sum            'C28 H29 N7 O6 S'
_chemical_formula_weight         591.64

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                   8.6870(14)
_cell_length_b                   10.446(2)
_cell_length_c                   16.411(3)
_cell_angle_alpha                77.708(9)
_cell_angle_beta                 77.031(8)
_cell_angle_gamma                74.897(9)
_cell_volume                     1382.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9779
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      29.56

_exptl_crystal_description       cubic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.174
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_process_details   'sadabs (bruker, 2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53677
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.268
_diffrn_reflns_theta_max         29.520
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             7563
_reflns_number_gt                7066
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+0.6774P] 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         7563
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.050
_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 0.77697(3) 0.15791(2) 0.87860(2) 0.01091(7) Uani 1 1 d . . . . .
O2 O 0.92652(9) 0.15957(8) 0.90205(5) 0.01694(16) Uani 1 1 d . . . . .
O3 O 0.76070(10) 0.03531(8) 0.85779(5) 0.01632(15) Uani 1 1 d . . . . .
O4 O 0.88287(9) 0.60629(8) 0.12588(5) 0.01579(15) Uani 1 1 d . . . . .
O5 O 1.09969(9) 0.51512(8) 0.18806(5) 0.01529(15) Uani 1 1 d . . . . .
N5 N 0.75171(11) 0.27322(9) 0.79780(6) 0.01328(16) Uani 1 1 d . . . . .
O6 O 0.41112(10) 0.68054(10) 0.35866(5) 0.02208(18) Uani 1 1 d . . . . .
N6 N 0.23307(13) 0.84400(10) 0.47000(6) 0.0201(2) Uani 1 1 d . . . . .
O7 O 0.60536(9) 0.67979(9) 0.21153(5) 0.01830(16) Uani 1 1 d . . . . .
N7 N 0.19545(13) 0.97158(10) 0.42627(6) 0.0199(2) Uani 1 1 d . . . . .
N1 N 0.38530(11) 0.70623(9) 0.75040(5) 0.01380(17) Uani 1 1 d . . . . .
N2 N 0.32757(10) 0.59115(8) 0.88510(5) 0.01099(16) Uani 1 1 d . . . . .
N3 N 0.26050(10) 0.47602(9) 1.02285(5) 0.01176(16) Uani 1 1 d . . . . .
N4 N 0.07879(10) 0.66236(9) 0.97477(5) 0.01268(16) Uani 1 1 d . . . . .
C1 C 0.1623(2) 1.21449(13) 0.43258(9) 0.0312(3) Uani 1 1 d . . . . .
H13 H 0.195359 1.228263 0.372090 0.047 Uiso 1 1 calc R U . . .
H14 H 0.217165 1.261546 0.456997 0.047 Uiso 1 1 calc R U . . .
H1 H 0.047313 1.247942 0.446683 0.047 Uiso 1 1 calc R U . . .
C2 C 0.20410(15) 1.06800(12) 0.46672(7) 0.0200(2) Uani 1 1 d . . . . .
C3 C 0.25293(14) 1.00076(11) 0.54377(7) 0.0176(2) Uani 1 1 d . . . . .
C4 C 0.26794(13) 0.86251(11) 0.54243(6) 0.01548(19) Uani 1 1 d . . . . .
C5 C 0.31003(13) 0.76266(10) 0.61203(6) 0.01513(19) Uani 1 1 d . . . . .
H19 H 0.316731 0.672285 0.612231 0.018 Uiso 1 1 calc R U . . .
C6 C 0.34050(13) 0.80546(10) 0.67922(6) 0.01404(19) Uani 1 1 d . . . . .
C7 C 0.28032(12) 0.69446(10) 0.82445(6) 0.01196(18) Uani 1 1 d . . . . .
C8 C 0.22595(12) 0.57678(10) 0.95833(6) 0.01050(17) Uani 1 1 d . . . . .
C9 C 0.38171(12) 0.35623(10) 1.02376(6) 0.01076(17) Uani 1 1 d . . . . .
C10 C 0.36844(12) 0.26326(10) 1.09874(6) 0.01247(18) Uani 1 1 d . . . . .
H5 H 0.284120 0.283318 1.143545 0.015 Uiso 1 1 calc R U . . .
C11 C 0.48017(12) 0.14142(10) 1.10669(6) 0.01294(18) Uani 1 1 d . . . . .
H6 H 0.470083 0.081924 1.157534 0.016 Uiso 1 1 calc R U . . .
C12 C 0.60751(12) 0.10493(10) 1.04090(6) 0.01248(18) Uani 1 1 d . . . . .
C13 C 0.72057(14) -0.03154(11) 1.05337(7) 0.0172(2) Uani 1 1 d . . . . .
H8 H 0.707966 -0.068628 1.112624 0.026 Uiso 1 1 calc R U . . .
H7 H 0.830438 -0.022829 1.032555 0.026 Uiso 1 1 calc R U . . .
H2 H 0.695261 -0.090023 1.022875 0.026 Uiso 1 1 calc R U . . .
C14 C 0.61756(12) 0.19896(10) 0.96565(6) 0.01118(17) Uani 1 1 d . . . . .
C15 C 0.50823(12) 0.32395(10) 0.95646(6) 0.01106(17) Uani 1 1 d . . . . .
H4 H 0.519532 0.384743 0.906268 0.013 Uiso 1 1 calc R U . . .
C16 C 0.03111(13) 0.76750(11) 0.91449(7) 0.01508(19) Uani 1 1 d . . . . .
H9 H -0.068655 0.826551 0.926008 0.018 Uiso 1 1 calc R U . . .
C17 C 0.12733(13) 0.78741(11) 0.83760(7) 0.0158(2) Uani 1 1 d . . . . .
H10 H 0.095294 0.858215 0.795423 0.019 Uiso 1 1 calc R U . . .
C20 C 0.28532(17) 1.04158(12) 0.61398(8) 0.0229(2) Uani 1 1 d . . . . .
H11 H 0.276206 1.131866 0.615241 0.027 Uiso 1 1 calc R U . . .
C21 C 0.33068(16) 0.94367(11) 0.68029(7) 0.0204(2) Uani 1 1 d . . . . .
H12 H 0.355262 0.967873 0.726418 0.024 Uiso 1 1 calc R U . . .
C22 C 0.15632(18) 0.98922(14) 0.34183(7) 0.0281(3) Uani 1 1 d . . . . .
H15 H 0.067143 1.065058 0.335018 0.042 Uiso 1 1 calc R U . . .
H17 H 0.127153 0.909839 0.335400 0.042 Uiso 1 1 calc R U . . .
H16 H 0.248978 1.004328 0.299647 0.042 Uiso 1 1 calc R U . . .
C23 C 0.53936(13) 0.60727(12) 0.73668(7) 0.0190(2) Uani 1 1 d . . . . .
H21 H 0.602541 0.606111 0.778009 0.029 Uiso 1 1 calc R U . . .
H20 H 0.598107 0.631166 0.680840 0.029 Uiso 1 1 calc R U . . .
H22 H 0.518221 0.519796 0.742211 0.029 Uiso 1 1 calc R U . . .
C24 C 0.63919(13) 0.59604(11) 0.43399(6) 0.01537(19) Uani 1 1 d . . . . .
H23 H 0.572088 0.601215 0.486560 0.018 Uiso 1 1 calc R U . . .
C25 C 0.57305(12) 0.63789(11) 0.36062(7) 0.01428(19) Uani 1 1 d . . . . .
C26 C 0.67599(12) 0.63289(10) 0.28081(6) 0.01310(18) Uani 1 1 d . . . . .
C27 C 0.84321(12) 0.57942(10) 0.27608(6) 0.01195(18) Uani 1 1 d . . . . .
C28 C 0.95069(12) 0.56596(10) 0.19127(6) 0.01243(18) Uani 1 1 d . . . . .
C29 C 0.80685(13) 0.54595(11) 0.42924(7) 0.0160(2) Uani 1 1 d . . . . .
H24 H 0.850569 0.518841 0.478592 0.019 Uiso 1 1 calc R U . . .
C30 C 0.90753(12) 0.53679(11) 0.35099(7) 0.01455(19) Uani 1 1 d . . . . .
H25 H 1.018306 0.502163 0.348223 0.017 Uiso 1 1 calc R U . . .
H3 H 0.783(2) 0.3463(17) 0.7979(10) 0.022 Uiso 1 1 d . U . . .
H18 H 0.689(3) 0.668(2) 0.1670(13) 0.042(5) Uiso 1 1 d . . . . .
H26 H 0.666(2) 0.2810(18) 0.7769(11) 0.031(4) Uiso 1 1 d . . . . .
H27 H 0.201(2) 0.4860(17) 1.0725(11) 0.024(4) Uiso 1 1 d . . . . .
H28 H 0.014(2) 0.6470(17) 1.0252(11) 0.028(4) Uiso 1 1 d . . . . .
H29 H 0.359(2) 0.721(2) 0.4034(13) 0.040(5) 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 O2 1.4405(8) . ?
S1 O3 1.4420(8) . ?
S1 N5 1.6032(10) . ?
S1 C14 1.7906(10) . ?
O4 C28 1.2798(13) . ?
O5 C28 1.2583(13) . ?
N5 H3 0.877(17) . ?
N5 H26 0.864(19) . ?
O6 C25 1.3660(13) . ?
O6 H29 0.90(2) . ?
N6 C4 1.3535(14) . ?
N6 N7 1.3671(13) . ?
O7 C26 1.3523(12) . ?
O7 H18 0.91(2) . ?
N7 C2 1.3444(16) . ?
N7 C22 1.4629(15) . ?
N1 C7 1.3494(13) . ?
N1 C6 1.4384(13) . ?
N1 C23 1.4674(14) . ?
N2 C8 1.3274(12) . ?
N2 C7 1.3488(13) . ?
N3 C8 1.3501(13) . ?
N3 C9 1.4097(12) . ?
N3 H27 0.873(18) . ?
N4 C16 1.3568(13) . ?
N4 C8 1.3633(12) . ?
N4 H28 0.902(18) . ?
C1 C2 1.4913(17) . ?
C1 H13 0.9600 . ?
C1 H14 0.9600 . ?
C1 H1 0.9600 . ?
C2 C3 1.4070(15) . ?
C3 C20 1.4163(16) . ?
C3 C4 1.4203(15) . ?
C4 C5 1.4170(14) . ?
C5 C6 1.3742(14) . ?
C5 H19 0.9300 . ?
C6 C21 1.4275(15) . ?
C7 C17 1.4296(14) . ?
C9 C10 1.3988(13) . ?
C9 C15 1.4008(13) . ?
C10 C11 1.3862(14) . ?
C10 H5 0.9300 . ?
C11 C12 1.3980(14) . ?
C11 H6 0.9300 . ?
C12 C14 1.4061(14) . ?
C12 C13 1.5084(14) . ?
C13 H8 0.9600 . ?
C13 H7 0.9600 . ?
C13 H2 0.9600 . ?
C14 C15 1.4014(13) . ?
C15 H4 0.9300 . ?
C16 C17 1.3563(15) . ?
C16 H9 0.9300 . ?
C17 H10 0.9300 . ?
C20 C21 1.3762(16) . ?
C20 H11 0.9300 . ?
C21 H12 0.9300 . ?
C22 H15 0.9600 . ?
C22 H17 0.9600 . ?
C22 H16 0.9600 . ?
C23 H21 0.9600 . ?
C23 H20 0.9600 . ?
C23 H22 0.9600 . ?
C24 C25 1.3880(14) . ?
C24 C29 1.4037(15) . ?
C24 H23 0.9300 . ?
C25 C26 1.4131(14) . ?
C26 C27 1.4047(14) . ?
C27 C30 1.4026(14) . ?
C27 C28 1.5034(14) . ?
C29 C30 1.3885(15) . ?
C29 H24 0.9300 . ?
C30 H25 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O3 118.45(5) . . ?
O2 S1 N5 107.11(5) . . ?
O3 S1 N5 107.55(5) . . ?
O2 S1 C14 107.26(5) . . ?
O3 S1 C14 107.00(5) . . ?
N5 S1 C14 109.25(5) . . ?
S1 N5 H3 115.4(11) . . ?
S1 N5 H26 115.9(12) . . ?
H3 N5 H26 118.5(16) . . ?
C25 O6 H29 110.6(13) . . ?
C4 N6 N7 103.56(9) . . ?
C26 O7 H18 104.3(13) . . ?
C2 N7 N6 114.26(9) . . ?
C2 N7 C22 127.26(10) . . ?
N6 N7 C22 118.44(10) . . ?
C7 N1 C6 120.82(9) . . ?
C7 N1 C23 120.83(9) . . ?
C6 N1 C23 117.88(8) . . ?
C8 N2 C7 117.75(9) . . ?
C8 N3 C9 130.19(9) . . ?
C8 N3 H27 116.2(11) . . ?
C9 N3 H27 113.6(11) . . ?
C16 N4 C8 119.67(9) . . ?
C16 N4 H28 120.9(11) . . ?
C8 N4 H28 119.4(11) . . ?
C2 C1 H13 109.5 . . ?
C2 C1 H14 109.5 . . ?
H13 C1 H14 109.5 . . ?
C2 C1 H1 109.5 . . ?
H13 C1 H1 109.5 . . ?
H14 C1 H1 109.5 . . ?
N7 C2 C3 105.89(10) . . ?
N7 C2 C1 123.58(11) . . ?
C3 C2 C1 130.50(11) . . ?
C2 C3 C20 134.82(11) . . ?
C2 C3 C4 104.72(10) . . ?
C20 C3 C4 120.47(10) . . ?
N6 C4 C5 127.26(10) . . ?
N6 C4 C3 111.56(9) . . ?
C5 C4 C3 121.15(10) . . ?
C6 C5 C4 116.96(10) . . ?
C6 C5 H19 121.5 . . ?
C4 C5 H19 121.5 . . ?
C5 C6 C21 122.44(10) . . ?
C5 C6 N1 118.23(9) . . ?
C21 C6 N1 119.32(9) . . ?
N2 C7 N1 116.58(9) . . ?
N2 C7 C17 122.00(9) . . ?
N1 C7 C17 121.42(9) . . ?
N2 C8 N3 122.54(9) . . ?
N2 C8 N4 122.97(9) . . ?
N3 C8 N4 114.49(9) . . ?
C10 C9 C15 119.14(9) . . ?
C10 C9 N3 115.31(9) . . ?
C15 C9 N3 125.54(9) . . ?
C11 C10 C9 120.42(9) . . ?
C11 C10 H5 119.8 . . ?
C9 C10 H5 119.8 . . ?
C10 C11 C12 122.25(9) . . ?
C10 C11 H6 118.9 . . ?
C12 C11 H6 118.9 . . ?
C11 C12 C14 116.49(9) . . ?
C11 C12 C13 119.06(9) . . ?
C14 C12 C13 124.43(9) . . ?
C12 C13 H8 109.5 . . ?
C12 C13 H7 109.5 . . ?
H8 C13 H7 109.5 . . ?
C12 C13 H2 109.5 . . ?
H8 C13 H2 109.5 . . ?
H7 C13 H2 109.5 . . ?
C15 C14 C12 122.48(9) . . ?
C15 C14 S1 118.78(7) . . ?
C12 C14 S1 118.74(7) . . ?
C9 C15 C14 119.21(9) . . ?
C9 C15 H4 120.4 . . ?
C14 C15 H4 120.4 . . ?
C17 C16 N4 120.73(9) . . ?
C17 C16 H9 119.6 . . ?
N4 C16 H9 119.6 . . ?
C16 C17 C7 116.87(9) . . ?
C16 C17 H10 121.6 . . ?
C7 C17 H10 121.6 . . ?
C21 C20 C3 118.03(10) . . ?
C21 C20 H11 121.0 . . ?
C3 C20 H11 121.0 . . ?
C20 C21 C6 120.90(10) . . ?
C20 C21 H12 119.6 . . ?
C6 C21 H12 119.6 . . ?
N7 C22 H15 109.5 . . ?
N7 C22 H17 109.5 . . ?
H15 C22 H17 109.5 . . ?
N7 C22 H16 109.5 . . ?
H15 C22 H16 109.5 . . ?
H17 C22 H16 109.5 . . ?
N1 C23 H21 109.5 . . ?
N1 C23 H20 109.5 . . ?
H21 C23 H20 109.5 . . ?
N1 C23 H22 109.5 . . ?
H21 C23 H22 109.5 . . ?
H20 C23 H22 109.5 . . ?
C25 C24 C29 120.34(9) . . ?
C25 C24 H23 119.8 . . ?
C29 C24 H23 119.8 . . ?
O6 C25 C24 124.79(9) . . ?
O6 C25 C26 115.57(9) . . ?
C24 C25 C26 119.60(9) . . ?
O7 C26 C27 123.00(9) . . ?
O7 C26 C25 116.94(9) . . ?
C27 C26 C25 120.06(9) . . ?
C30 C27 C26 119.40(9) . . ?
C30 C27 C28 120.72(9) . . ?
C26 C27 C28 119.87(9) . . ?
O5 C28 O4 123.73(9) . . ?
O5 C28 C27 119.22(9) . . ?
O4 C28 C27 117.04(9) . . ?
C30 C29 C24 120.12(9) . . ?
C30 C29 H24 119.9 . . ?
C24 C29 H24 119.9 . . ?
C29 C30 C27 120.41(10) . . ?
C29 C30 H25 119.8 . . ?
C27 C30 H25 119.8 . . ?

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
C4 N6 N7 C2 -0.20(13) . . . . ?
C4 N6 N7 C22 177.87(11) . . . . ?
N6 N7 C2 C3 0.58(14) . . . . ?
C22 N7 C2 C3 -177.29(12) . . . . ?
N6 N7 C2 C1 -177.59(12) . . . . ?
C22 N7 C2 C1 4.5(2) . . . . ?
N7 C2 C3 C20 179.53(14) . . . . ?
C1 C2 C3 C20 -2.5(2) . . . . ?
N7 C2 C3 C4 -0.68(13) . . . . ?
C1 C2 C3 C4 177.31(13) . . . . ?
N7 N6 C4 C5 177.86(11) . . . . ?
N7 N6 C4 C3 -0.27(13) . . . . ?
C2 C3 C4 N6 0.61(13) . . . . ?
C20 C3 C4 N6 -179.57(11) . . . . ?
C2 C3 C4 C5 -177.65(10) . . . . ?
C20 C3 C4 C5 2.17(17) . . . . ?
N6 C4 C5 C6 180.00(11) . . . . ?
C3 C4 C5 C6 -2.03(16) . . . . ?
C4 C5 C6 C21 0.10(16) . . . . ?
C4 C5 C6 N1 -179.32(9) . . . . ?
C7 N1 C6 C5 -107.12(12) . . . . ?
C23 N1 C6 C5 64.99(13) . . . . ?
C7 N1 C6 C21 73.45(14) . . . . ?
C23 N1 C6 C21 -114.44(12) . . . . ?
C8 N2 C7 N1 -179.52(9) . . . . ?
C8 N2 C7 C17 0.71(14) . . . . ?
C6 N1 C7 N2 174.35(9) . . . . ?
C23 N1 C7 N2 2.47(15) . . . . ?
C6 N1 C7 C17 -5.88(15) . . . . ?
C23 N1 C7 C17 -177.76(10) . . . . ?
C7 N2 C8 N3 179.25(9) . . . . ?
C7 N2 C8 N4 -0.97(14) . . . . ?
C9 N3 C8 N2 -14.60(16) . . . . ?
C9 N3 C8 N4 165.60(10) . . . . ?
C16 N4 C8 N2 0.19(15) . . . . ?
C16 N4 C8 N3 180.00(9) . . . . ?
C8 N3 C9 C10 -170.48(10) . . . . ?
C8 N3 C9 C15 8.22(17) . . . . ?
C15 C9 C10 C11 0.75(15) . . . . ?
N3 C9 C10 C11 179.54(9) . . . . ?
C9 C10 C11 C12 -1.21(15) . . . . ?
C10 C11 C12 C14 0.37(15) . . . . ?
C10 C11 C12 C13 -177.82(10) . . . . ?
C11 C12 C14 C15 0.94(14) . . . . ?
C13 C12 C14 C15 179.01(10) . . . . ?
C11 C12 C14 S1 -179.53(7) . . . . ?
C13 C12 C14 S1 -1.45(14) . . . . ?
O2 S1 C14 C15 109.46(8) . . . . ?
O3 S1 C14 C15 -122.47(8) . . . . ?
N5 S1 C14 C15 -6.32(9) . . . . ?
O2 S1 C14 C12 -70.09(9) . . . . ?
O3 S1 C14 C12 57.98(9) . . . . ?
N5 S1 C14 C12 174.13(8) . . . . ?
C10 C9 C15 C14 0.50(14) . . . . ?
N3 C9 C15 C14 -178.15(9) . . . . ?
C12 C14 C15 C9 -1.38(15) . . . . ?
S1 C14 C15 C9 179.09(7) . . . . ?
C8 N4 C16 C17 0.88(16) . . . . ?
N4 C16 C17 C7 -1.07(16) . . . . ?
N2 C7 C17 C16 0.28(16) . . . . ?
N1 C7 C17 C16 -179.47(10) . . . . ?
C2 C3 C20 C21 179.49(13) . . . . ?
C4 C3 C20 C21 -0.27(18) . . . . ?
C3 C20 C21 C6 -1.65(19) . . . . ?
C5 C6 C21 C20 1.79(18) . . . . ?
N1 C6 C21 C20 -178.80(11) . . . . ?
C29 C24 C25 O6 175.94(10) . . . . ?
C29 C24 C25 C26 -1.54(16) . . . . ?
O6 C25 C26 O7 4.77(14) . . . . ?
C24 C25 C26 O7 -177.52(10) . . . . ?
O6 C25 C26 C27 -174.46(10) . . . . ?
C24 C25 C26 C27 3.25(16) . . . . ?
O7 C26 C27 C30 178.01(10) . . . . ?
C25 C26 C27 C30 -2.81(15) . . . . ?
O7 C26 C27 C28 -3.18(16) . . . . ?
C25 C26 C27 C28 176.00(9) . . . . ?
C30 C27 C28 O5 0.38(15) . . . . ?
C26 C27 C28 O5 -178.42(9) . . . . ?
C30 C27 C28 O4 179.54(9) . . . . ?
C26 C27 C28 O4 0.75(14) . . . . ?
C25 C24 C29 C30 -0.60(17) . . . . ?
C24 C29 C30 C27 1.04(16) . . . . ?
C26 C27 C30 C29 0.66(16) . . . . ?
C28 C27 C30 C29 -178.14(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N5 H3 O5 0.877(17) 2.048(18) 2.9068(13) 166.2(15) 2_766 yes
O7 H18 O4 0.91(2) 1.68(2) 2.5201(12) 152.3(19) . yes
C15 H4 N2 0.93 2.37 2.9624(14) 121.3 . yes
C16 H9 O3 0.93 2.50 3.2648(14) 140.2 1_465 yes
C23 H22 O7 0.96 2.49 3.4198(16) 162.9 2_666 yes
N5 H26 O6 0.864(19) 2.390(19) 3.0940(13) 139.0(16) 2_666 yes
N5 H26 O7 0.864(19) 2.259(19) 3.0453(13) 151.4(16) 2_666 yes
N3 H27 O5 0.873(18) 1.955(18) 2.8184(12) 170.2(16) 1_456 yes
N4 H28 O4 0.902(18) 1.819(18) 2.7196(12) 176.7(17) 1_456 yes
O6 H29 N6 0.90(2) 1.83(2) 2.7075(13) 163.2(19) . yes
O6 H29 N7 0.90(2) 2.69(2) 3.3941(14) 135.9(16) . yes
C15 H4 N2 0.93 2.37 2.9624(14) 121.3 . yes
C16 H9 O3 0.93 2.50 3.2648(14) 140.2 1_465 yes
C23 H22 O7 0.96 2.49 3.4198(16) 162.9 2_666 yes
N5 H3 O5 0.877(17) 2.048(18) 2.9068(13) 166.2(15) 2_766 yes
O7 H18 O4 0.91(2) 1.68(2) 2.5201(12) 152.3(19) . yes
N5 H26 O6 0.864(19) 2.390(19) 3.0940(13) 139.0(16) 2_666 yes
N5 H26 O7 0.864(19) 2.259(19) 3.0453(13) 151.4(16) 2_666 yes
N3 H27 O5 0.873(18) 1.955(18) 2.8184(12) 170.2(16) 1_456 yes
N4 H28 O4 0.902(18) 1.819(18) 2.7196(12) 176.7(17) 1_456 yes
O6 H29 N6 0.90(2) 1.83(2) 2.7075(13) 163.2(19) . yes
O6 H29 N7 0.90(2) 2.69(2) 3.3941(14) 135.9(16) . yes

_refine_diff_density_max         0.458
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_PAZ_25DHBA_4H2O
_database_code_depnum_ccdc_archive 'CCDC 2050561'
loop_
_audit_author_name
_audit_author_address
'Sunil Rai'
;CSIR National Chemical Laboratory, Pune
India
;
_audit_update_record             
;
2020-12-16 deposited with the CCDC.	2021-08-19 downloaded from the CCDC.
;
_audit_creation_date             2019-03-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H24 N7 O2 S, C7 H5 O4, 4(H2 O)'
_chemical_formula_sum            'C28 H37 N7 O10 S'
_chemical_formula_weight         663.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.499(2)
_cell_length_b                   14.142(4)
_cell_length_c                   15.071(3)
_cell_angle_alpha                77.400(11)
_cell_angle_beta                 77.647(13)
_cell_angle_gamma                86.005(14)
_cell_volume                     1523.2(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9247
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.78
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42633
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.247
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5102
_reflns_number_total             5337
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.480
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         5337
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0857P)²+2.5946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1713
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O8-H8A
 0.98 with sigma of 0.02
 O9-H9B
 0.98 with sigma of 0.02
3. Others
 Fixed Uiso: H9B(0.05)
 Fixed X: O9(1.05272) H9A(1.120911) H9B(0.963)
 Fixed Y: O9(0.30923) H9A(0.2555) H9B(0.324301)
 Fixed Z: O9(0.05019) H9A(0.039) H9B(-0.00069)
4.a Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C21(H21A,H21B,H21C), C1(H1A,H1B,H1C), C10(H10A,H10B,H10C)
4.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C26(H26), C25(H25), C6(H6A), C16(H16), C17(H17), C9(H9), C8(H8),
 C13(H13), C12(H12), C20(H20)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.70775(9) 0.27080(5) 0.29919(5) 0.0164(2) Uani 1 1 d . . . . .
O3 O 0.1008(3) 0.68156(13) 0.45239(13) 0.0170(4) Uani 1 1 d . . . . .
O4 O -0.0403(3) 0.64935(13) 0.60148(13) 0.0178(4) Uani 1 1 d . . . . .
O6 O -0.4353(3) 0.94329(15) 0.64748(14) 0.0239(5) Uani 1 1 d . . . . .
O1 O 0.6900(3) 0.21755(14) 0.39282(14) 0.0200(4) Uani 1 1 d . . . . .
O2 O 0.6301(3) 0.22756(14) 0.23686(14) 0.0246(5) Uani 1 1 d . . . . .
O7 O 0.5063(3) 0.27918(18) 0.06682(17) 0.0311(5) Uani 1 1 d . . . . .
O8 O 0.8080(4) 0.36124(18) -0.06855(16) 0.0325(6) Uani 1 1 d D . . . .
O9 O 1.052719 0.309230 0.050190 0.0395(6) Uani 1 1 d D . . . .
O10 O 1.2278(4) 0.4384(2) 0.11513(19) 0.0369(6) Uani 1 1 d . . . . .
O5 O 0.0752(3) 0.85363(16) 0.35187(14) 0.0247(5) Uani 1 1 d . . . . .
N3 N 0.3477(3) 0.21125(15) 0.68880(15) 0.0119(5) Uani 1 1 d . . . . .
N4 N 0.3080(3) 0.35047(15) 0.58506(15) 0.0111(4) Uani 1 1 d . . . . .
N6 N 0.2730(3) 0.49652(16) 0.48084(15) 0.0130(5) Uani 1 1 d . . . . .
N5 N 0.1012(3) 0.47435(16) 0.62794(15) 0.0124(5) Uani 1 1 d . . . . .
C22 C -0.0039(3) 0.70546(18) 0.52201(19) 0.0138(5) Uani 1 1 d . . . . .
C23 C -0.0916(3) 0.80419(18) 0.51124(19) 0.0145(5) Uani 1 1 d . . . . .
C28 C -0.2223(4) 0.82770(19) 0.58544(19) 0.0153(5) Uani 1 1 d . . . . .
H28 H -0.253282 0.781675 0.640272 0.018 Uiso 1 1 calc R . . . .
C27 C -0.3053(4) 0.91857(19) 0.57775(19) 0.0154(5) Uani 1 1 d . . . . .
C26 C -0.2537(4) 0.98916(19) 0.49703(19) 0.0157(5) Uani 1 1 d . . . . .
H26 H -0.307034 1.050950 0.492493 0.019 Uiso 1 1 calc R . . . .
C25 C -0.1235(4) 0.96737(19) 0.42385(19) 0.0153(5) Uani 1 1 d . . . . .
H25 H -0.087915 1.015009 0.370701 0.018 Uiso 1 1 calc R . . . .
C24 C -0.0449(4) 0.8744(2) 0.42913(19) 0.0155(5) Uani 1 1 d . . . . .
C2 C 0.1875(4) -0.1235(2) 1.0957(2) 0.0200(6) Uani 1 1 d . . . . .
H2A H 0.178958 -0.162623 1.052201 0.030 Uiso 1 1 calc R . . . .
H2B H 0.282168 -0.149637 1.128742 0.030 Uiso 1 1 calc R . . . .
H2C H 0.073152 -0.123502 1.139007 0.030 Uiso 1 1 calc R . . . .
C3 C 0.2316(3) -0.02212(19) 1.04481(18) 0.0143(5) Uani 1 1 d . . . . .
C4 C 0.2586(3) 0.01884(18) 0.94938(18) 0.0127(5) Uani 1 1 d . . . . .
C5 C 0.2975(3) 0.11752(18) 0.94216(18) 0.0124(5) Uani 1 1 d . . . . .
C6 C 0.3324(3) 0.18265(18) 0.85516(18) 0.0128(5) Uani 1 1 d . . . . .
H6A H 0.363549 0.246439 0.849953 0.015 Uiso 1 1 calc R . . . .
C7 C 0.3187(3) 0.14816(18) 0.77881(18) 0.0120(5) Uani 1 1 d . . . . .
C11 C 0.2558(3) 0.29662(18) 0.67105(18) 0.0120(5) Uani 1 1 d . . . . .
C14 C 0.2295(3) 0.43745(18) 0.56517(18) 0.0109(5) Uani 1 1 d . . . . .
C15 C 0.3878(3) 0.47901(18) 0.39853(17) 0.0121(5) Uani 1 1 d . . . . .
C16 C 0.3961(4) 0.55447(18) 0.32062(18) 0.0137(5) Uani 1 1 d . . . . .
H16 H 0.330356 0.611932 0.325853 0.016 Uiso 1 1 calc R . . . .
C17 C 0.5009(4) 0.54426(19) 0.23612(18) 0.0152(5) Uani 1 1 d . . . . .
H17 H 0.502739 0.595144 0.185096 0.018 Uiso 1 1 calc R . . . .
C18 C 0.6047(4) 0.46032(19) 0.22421(18) 0.0142(5) Uani 1 1 d . . . . .
C21 C 0.7226(4) 0.4569(2) 0.13068(19) 0.0201(6) Uani 1 1 d . . . . .
H21A H 0.785120 0.395082 0.133247 0.030 Uiso 1 1 calc R . . . .
H21B H 0.647505 0.466089 0.085113 0.030 Uiso 1 1 calc R . . . .
H21C H 0.810339 0.507342 0.113970 0.030 Uiso 1 1 calc R . . . .
C1 C 0.2389(4) 0.0448(2) 1.18517(19) 0.0233(6) Uani 1 1 d . . . . .
H1A H 0.260277 0.107479 1.195055 0.035 Uiso 1 1 calc R . . . .
H1B H 0.119003 0.024481 1.218333 0.035 Uiso 1 1 calc R . . . .
H1C H 0.328345 -0.001044 1.207242 0.035 Uiso 1 1 calc R . . . .
N2 N 0.2526(3) 0.05003(16) 1.08620(15) 0.0150(5) Uani 1 1 d . . . . .
C9 C 0.2498(3) -0.01489(18) 0.86885(19) 0.0144(5) Uani 1 1 d . . . . .
H9 H 0.225349 -0.079376 0.872604 0.017 Uiso 1 1 calc R . . . .
C8 C 0.2781(3) 0.04927(18) 0.78533(18) 0.0136(5) Uani 1 1 d . . . . .
H8 H 0.270923 0.028286 0.731891 0.016 Uiso 1 1 calc R . . . .
C10 C 0.4852(4) 0.18117(19) 0.61362(18) 0.0143(5) Uani 1 1 d . . . . .
H10A H 0.538106 0.119406 0.636966 0.021 Uiso 1 1 calc R . . . .
H10B H 0.427826 0.176127 0.563723 0.021 Uiso 1 1 calc R . . . .
H10C H 0.579096 0.228413 0.591250 0.021 Uiso 1 1 calc R . . . .
C13 C 0.0421(3) 0.41865(18) 0.71304(18) 0.0128(5) Uani 1 1 d . . . . .
H13 H -0.048880 0.442827 0.755323 0.015 Uiso 1 1 calc R . . . .
C12 C 0.1128(3) 0.32825(19) 0.73799(18) 0.0132(5) Uani 1 1 d . . . . .
H12 H 0.070174 0.288873 0.795785 0.016 Uiso 1 1 calc R . . . .
C19 C 0.5934(4) 0.38546(18) 0.30370(18) 0.0133(5) Uani 1 1 d . . . . .
C20 C 0.4876(4) 0.39379(18) 0.38993(18) 0.0134(5) Uani 1 1 d . . . . .
H20 H 0.483872 0.342881 0.441081 0.016 Uiso 1 1 calc R . . . .
N7 N 0.9191(4) 0.28490(19) 0.25535(19) 0.0236(6) Uani 1 1 d . . . . .
N1 N 0.2941(3) 0.13708(16) 1.02658(15) 0.0155(5) Uani 1 1 d . . . . .
H5 H 0.045(6) 0.537(3) 0.615(3) 0.045(11) Uiso 1 1 d . . . . .
H6 H 0.215(5) 0.554(3) 0.471(2) 0.024(9) Uiso 1 1 d . . . . .
H5A H 0.108(6) 0.779(3) 0.372(3) 0.046(11) Uiso 1 1 d . . . . .
H6B H -0.486(8) 0.878(5) 0.682(4) 0.089(19) Uiso 1 1 d . . . . .
H7A H 0.977(5) 0.307(2) 0.290(2) 0.019(8) Uiso 1 1 d . . . . .
H7B H 0.946(5) 0.306(3) 0.199(3) 0.024(9) Uiso 1 1 d . . . . .
H7C H 0.442(7) 0.233(4) 0.054(4) 0.065(15) Uiso 1 1 d . . . . .
H7D H 0.541(6) 0.261(3) 0.119(3) 0.044(12) Uiso 1 1 d . . . . .
H8A H 0.778(6) 0.4284(16) -0.085(3) 0.055(13) Uiso 1 1 d D . . . .
H8B H 0.711(7) 0.341(3) -0.034(3) 0.046(13) Uiso 1 1 d . . . . .
H10D H 1.179(5) 0.404(3) 0.095(2) 0.014(9) Uiso 1 1 d . . . . .
H10E H 1.337(9) 0.407(5) 0.116(4) 0.09(2) Uiso 1 1 d . . . . .
H9A H 1.120911 0.255500 0.039000 0.081(18) Uiso 1 1 d . . . . .
H9B H 0.963000 0.324301 -0.000690 0.050 Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.430(2) . ?
S1 O2 1.459(2) . ?
S1 C19 1.788(3) . ?
S1 N7 1.590(3) . ?
O3 C22 1.264(3) . ?
O4 C22 1.271(3) . ?
O6 C27 1.360(3) . ?
O6 H6B 1.01(6) . ?
O7 H7C 0.92(6) . ?
O7 H7D 0.86(5) . ?
O8 H8A 0.952(19) . ?
O8 H8B 0.82(5) . ?
O9 H9A 0.9122(2) . ?
O9 H9B 1.1025(2) . ?
O10 H10D 0.77(4) . ?
O10 H10E 0.90(7) . ?
O5 C24 1.384(3) . ?
O5 H5A 1.06(4) . ?
N3 C7 1.434(3) . ?
N3 C11 1.351(3) . ?
N3 C10 1.476(3) . ?
N4 C11 1.344(3) . ?
N4 C14 1.328(3) . ?
N6 C14 1.348(3) . ?
N6 C15 1.410(3) . ?
N6 H6 0.89(4) . ?
N5 C14 1.360(3) . ?
N5 C13 1.351(3) . ?
N5 H5 0.95(5) . ?
C22 C23 1.492(4) . ?
C23 C28 1.404(4) . ?
C23 C24 1.402(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.381(4) . ?
C27 C26 1.396(4) . ?
C26 H26 0.9300 . ?
C26 C25 1.382(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.396(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C3 1.494(4) . ?
C3 C4 1.405(4) . ?
C3 N2 1.341(4) . ?
C4 C5 1.422(4) . ?
C4 C9 1.413(4) . ?
C5 C6 1.413(4) . ?
C5 N1 1.355(3) . ?
C6 H6A 0.9300 . ?
C6 C7 1.369(4) . ?
C7 C8 1.430(4) . ?
C11 C12 1.427(4) . ?
C15 C16 1.397(4) . ?
C15 C20 1.389(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.397(4) . ?
C18 C21 1.504(4) . ?
C18 C19 1.407(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 N2 1.459(3) . ?
N2 N1 1.368(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.366(4) . ?
C8 H8 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C12 1.356(4) . ?
C12 H12 0.9300 . ?
C19 C20 1.395(4) . ?
C20 H20 0.9300 . ?
N7 H7A 0.87(4) . ?
N7 H7B 0.82(4) . ?

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
O1 S1 O2 116.60(12) . . ?
O1 S1 C19 107.14(12) . . ?
O1 S1 N7 108.22(14) . . ?
O2 S1 C19 107.00(12) . . ?
O2 S1 N7 107.27(14) . . ?
N7 S1 C19 110.60(13) . . ?
C27 O6 H6B 102(3) . . ?
H7C O7 H7D 113(4) . . ?
H8A O8 H8B 100(4) . . ?
H9A O9 H9B 105.797(14) . . ?
H10D O10 H10E 101(5) . . ?
C24 O5 H5A 104(2) . . ?
C7 N3 C10 118.0(2) . . ?
C11 N3 C7 122.6(2) . . ?
C11 N3 C10 119.4(2) . . ?
C14 N4 C11 118.0(2) . . ?
C14 N6 C15 129.8(2) . . ?
C14 N6 H6 118(2) . . ?
C15 N6 H6 112(2) . . ?
C14 N5 H5 124(3) . . ?
C13 N5 C14 119.2(2) . . ?
C13 N5 H5 117(3) . . ?
O3 C22 O4 123.4(2) . . ?
O3 C22 C23 119.0(2) . . ?
O4 C22 C23 117.6(2) . . ?
C28 C23 C22 119.2(2) . . ?
C24 C23 C22 121.6(2) . . ?
C24 C23 C28 119.2(2) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.6(2) . . ?
C27 C28 H28 119.7 . . ?
O6 C27 C28 122.2(2) . . ?
O6 C27 C26 117.9(2) . . ?
C28 C27 C26 119.9(2) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.1(2) . . ?
C25 C26 H26 120.0 . . ?
C26 C25 H25 119.8 . . ?
C26 C25 C24 120.5(2) . . ?
C24 C25 H25 119.8 . . ?
O5 C24 C23 121.8(2) . . ?
O5 C24 C25 118.6(2) . . ?
C25 C24 C23 119.6(2) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
C4 C3 C2 130.1(3) . . ?
N2 C3 C2 123.9(2) . . ?
N2 C3 C4 105.9(2) . . ?
C3 C4 C5 104.8(2) . . ?
C3 C4 C9 135.3(2) . . ?
C9 C4 C5 119.9(2) . . ?
C6 C5 C4 121.2(2) . . ?
N1 C5 C4 111.4(2) . . ?
N1 C5 C6 127.4(2) . . ?
C5 C6 H6A 121.3 . . ?
C7 C6 C5 117.4(2) . . ?
C7 C6 H6A 121.3 . . ?
C6 C7 N3 120.2(2) . . ?
C6 C7 C8 121.9(2) . . ?
C8 C7 N3 118.0(2) . . ?
N3 C11 C12 123.0(2) . . ?
N4 C11 N3 115.3(2) . . ?
N4 C11 C12 121.7(2) . . ?
N4 C14 N6 122.2(2) . . ?
N4 C14 N5 123.0(2) . . ?
N6 C14 N5 114.8(2) . . ?
C16 C15 N6 115.6(2) . . ?
C20 C15 N6 125.2(2) . . ?
C20 C15 C16 119.2(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 118.8 . . ?
C16 C17 C18 122.5(2) . . ?
C18 C17 H17 118.8 . . ?
C17 C18 C21 119.1(2) . . ?
C17 C18 C19 115.9(2) . . ?
C19 C18 C21 125.0(2) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
C3 N2 C1 127.4(2) . . ?
C3 N2 N1 114.5(2) . . ?
N1 N2 C1 118.1(2) . . ?
C4 C9 H9 120.7 . . ?
C8 C9 C4 118.6(2) . . ?
C8 C9 H9 120.7 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C13 H13 119.3 . . ?
N5 C13 C12 121.3(2) . . ?
C12 C13 H13 119.3 . . ?
C11 C12 H12 121.7 . . ?
C13 C12 C11 116.6(2) . . ?
C13 C12 H12 121.7 . . ?
C18 C19 S1 121.7(2) . . ?
C20 C19 S1 115.52(19) . . ?
C20 C19 C18 122.7(2) . . ?
C15 C20 C19 119.2(2) . . ?
C15 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
S1 N7 H7A 113(2) . . ?
S1 N7 H7B 116(3) . . ?
H7A N7 H7B 118(3) . . ?
C5 N1 N2 103.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C19 C20 C15 -177.22(19) . . . . ?
O3 C22 C23 C28 173.5(2) . . . . ?
O3 C22 C23 C24 -7.2(4) . . . . ?
O4 C22 C23 C28 -6.0(4) . . . . ?
O4 C22 C23 C24 173.2(2) . . . . ?
O6 C27 C26 C25 -179.4(2) . . . . ?
O1 S1 C19 C18 171.8(2) . . . . ?
O1 S1 C19 C20 -10.6(2) . . . . ?
O2 S1 C19 C18 -62.5(2) . . . . ?
O2 S1 C19 C20 115.1(2) . . . . ?
N3 C7 C8 C9 179.7(2) . . . . ?
N3 C11 C12 C13 175.1(2) . . . . ?
N4 C11 C12 C13 -5.1(4) . . . . ?
N6 C15 C16 C17 -178.6(2) . . . . ?
N6 C15 C20 C19 178.8(2) . . . . ?
N5 C13 C12 C11 1.9(4) . . . . ?
C22 C23 C28 C27 179.7(2) . . . . ?
C22 C23 C24 O5 4.5(4) . . . . ?
C22 C23 C24 C25 -176.7(2) . . . . ?
C23 C28 C27 O6 178.6(2) . . . . ?
C23 C28 C27 C26 -2.7(4) . . . . ?
C28 C23 C24 O5 -176.2(2) . . . . ?
C28 C23 C24 C25 2.6(4) . . . . ?
C28 C27 C26 C25 1.9(4) . . . . ?
C27 C26 C25 C24 1.2(4) . . . . ?
C26 C25 C24 O5 175.4(2) . . . . ?
C26 C25 C24 C23 -3.4(4) . . . . ?
C24 C23 C28 C27 0.4(4) . . . . ?
C2 C3 C4 C5 -179.6(3) . . . . ?
C2 C3 C4 C9 2.5(5) . . . . ?
C2 C3 N2 C1 0.5(4) . . . . ?
C2 C3 N2 N1 179.5(2) . . . . ?
C3 C4 C5 C6 -179.9(2) . . . . ?
C3 C4 C5 N1 -0.3(3) . . . . ?
C3 C4 C9 C8 177.2(3) . . . . ?
C3 N2 N1 C5 0.5(3) . . . . ?
C4 C3 N2 C1 -179.8(2) . . . . ?
C4 C3 N2 N1 -0.8(3) . . . . ?
C4 C5 C6 C7 3.0(4) . . . . ?
C4 C5 N1 N2 -0.1(3) . . . . ?
C4 C9 C8 C7 1.0(4) . . . . ?
C5 C4 C9 C8 -0.5(4) . . . . ?
C5 C6 C7 N3 178.3(2) . . . . ?
C5 C6 C7 C8 -2.5(4) . . . . ?
C6 C5 N1 N2 179.4(2) . . . . ?
C6 C7 C8 C9 0.6(4) . . . . ?
C7 N3 C11 N4 175.4(2) . . . . ?
C7 N3 C11 C12 -4.8(4) . . . . ?
C11 N3 C7 C6 -53.8(3) . . . . ?
C11 N3 C7 C8 127.0(3) . . . . ?
C11 N4 C14 N6 180.0(2) . . . . ?
C11 N4 C14 N5 0.8(4) . . . . ?
C14 N4 C11 N3 -176.4(2) . . . . ?
C14 N4 C11 C12 3.8(4) . . . . ?
C14 N6 C15 C16 176.4(2) . . . . ?
C14 N6 C15 C20 -2.5(4) . . . . ?
C14 N5 C13 C12 2.4(4) . . . . ?
C15 N6 C14 N4 6.3(4) . . . . ?
C15 N6 C14 N5 -174.4(2) . . . . ?
C15 C16 C17 C18 -1.0(4) . . . . ?
C16 C15 C20 C19 -0.1(4) . . . . ?
C16 C17 C18 C21 -177.1(2) . . . . ?
C16 C17 C18 C19 1.1(4) . . . . ?
C17 C18 C19 S1 176.61(19) . . . . ?
C17 C18 C19 C20 -0.8(4) . . . . ?
C18 C19 C20 C15 0.3(4) . . . . ?
C21 C18 C19 S1 -5.4(4) . . . . ?
C21 C18 C19 C20 177.3(3) . . . . ?
C1 N2 N1 C5 179.6(2) . . . . ?
N2 C3 C4 C5 0.6(3) . . . . ?
N2 C3 C4 C9 -177.2(3) . . . . ?
C9 C4 C5 C6 -1.6(4) . . . . ?
C9 C4 C5 N1 177.9(2) . . . . ?
C10 N3 C7 C6 125.5(3) . . . . ?
C10 N3 C7 C8 -53.7(3) . . . . ?
C10 N3 C11 N4 -3.9(3) . . . . ?
C10 N3 C11 C12 175.9(2) . . . . ?
C13 N5 C14 N4 -3.9(4) . . . . ?
C13 N5 C14 N6 176.8(2) . . . . ?
C20 C15 C16 C17 0.4(4) . . . . ?
N7 S1 C19 C18 54.1(3) . . . . ?
N7 S1 C19 C20 -128.4(2) . . . . ?
N1 C5 C6 C7 -176.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT355_PAZ_25DHBA_4H2O     
;
PROBLEM: Long   O-H (X0.82,N0.98A)  O9       - H9B      .       1.10 Ang.  
RESPONSE: The hydrogen atoms attached to the oxygen atoms in the water channel
were included in geometrically calculated positions and were refined according
to the riding model. Therefore, the positions and orienations of hydrogen atoms
attached to water oxygen in the water channel are inaccurate.
;
_vrf_PLAT417_PAZ_25DHBA_4H2O     
;
PROBLEM: Short Inter D-H..H-D       H8B      ..H9B      .       2.04 Ang.  
RESPONSE: The hydrogen atoms attached to the oxygen atoms in the water channel
were included in geometrically calculated positions and were refined according
to the riding model. Therefore, the positions and orienations of hydrogen atoms
attached to water oxygen in the water channel are inaccurate.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_PAZ_26DHBA
_database_code_depnum_ccdc_archive 'CCDC 2050562'
loop_
_audit_author_name
_audit_author_address
'Sunil Rai'
;CSIR National Chemical Laboratory, Pune
India
;
_audit_update_record             
;
2020-12-16 deposited with the CCDC.	2021-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H24 N7 O2 S, C7 H5 O4'
_chemical_formula_sum            'C28 H29 N7 O6 S'
_chemical_formula_weight         591.64

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                   8.5756(3)
_cell_length_b                   22.7659(8)
_cell_length_c                   14.1850(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.7940(10)
_cell_angle_gamma                90
_cell_volume                     2769.09(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9673
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.35

_exptl_crystal_description       Cubic
_exptl_crystal_colour            silver
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.174
_shelx_estimated_absorpt_T_min   0.934
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_process_details   'sadabs (bruker, 2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            94830
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.294
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_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             5665
_reflns_number_gt                5206
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0509P)²+3.4450P] 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         5659
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1244
_refine_ls_wR_factor_gt          0.1214
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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 0.25819(6) 0.27932(2) 0.75627(3) 0.01647(13) Uani 1 1 d . . . . .
C1 C 0.0159(3) 0.79410(9) 1.04981(16) 0.0246(4) Uani 1 1 d . . . . .
H1A H -0.055449 0.801253 0.996475 0.037 Uiso 1 1 calc R U . . .
H1B H -0.044321 0.788974 1.107449 0.037 Uiso 1 1 calc R U . . .
H1C H 0.086510 0.827667 1.057388 0.037 Uiso 1 1 calc R U . . .
O4 O 0.79201(16) 0.45452(6) 0.44584(10) 0.0194(3) Uani 1 1 d . . . . .
O5 O 0.99258(18) 0.61203(6) 0.36850(11) 0.0218(3) Uani 1 1 d . . . . .
O6 O 0.94734(18) 0.40414(6) 0.31896(10) 0.0207(3) Uani 1 1 d . . . . .
O3 O 0.82107(16) 0.55034(6) 0.47269(10) 0.0191(3) Uani 1 1 d . . . . .
O2 O 0.30752(18) 0.22081(7) 0.77993(11) 0.0262(3) Uani 1 1 d . . . . .
O1 O 0.26373(19) 0.32377(7) 0.82741(10) 0.0262(3) Uani 1 1 d . . . . .
N4 N 0.45303(18) 0.48641(7) 0.71941(11) 0.0138(3) Uani 1 1 d . . . . .
N6 N 0.57653(19) 0.44251(7) 0.59101(11) 0.0152(3) Uani 1 1 d . . . . .
N3 N 0.33768(18) 0.53129(7) 0.84494(11) 0.0152(3) Uani 1 1 d . . . . .
N5 N 0.62255(18) 0.53958(7) 0.62089(11) 0.0148(3) Uani 1 1 d . . . . .
N2 N 0.0832(2) 0.71250(7) 0.94884(12) 0.0199(4) Uani 1 1 d . . . . .
C4 C 0.2698(2) 0.66772(8) 1.04063(13) 0.0156(4) Uani 1 1 d . . . . .
C7 C 0.3136(2) 0.57995(8) 0.90852(13) 0.0151(4) Uani 1 1 d . . . . .
C15 C 0.4272(2) 0.36215(8) 0.66728(13) 0.0142(4) Uani 1 1 d . . . . .
H15 H 0.405107 0.385380 0.721109 0.017 Uiso 1 1 calc R U . . .
C6 C 0.2064(2) 0.62248(8) 0.88642(13) 0.0167(4) Uani 1 1 d . . . . .
H6 H 0.149694 0.622021 0.828397 0.020 Uiso 1 1 calc R U . . .
C24 C 1.0018(2) 0.45771(8) 0.29437(13) 0.0160(4) Uani 1 1 d . . . . .
C12 C 0.6020(2) 0.58914(8) 0.67246(14) 0.0170(4) Uani 1 1 d . . . . .
H12 H 0.656037 0.623962 0.655764 0.020 Uiso 1 1 calc R U . . .
C10 C 0.4313(2) 0.53585(8) 0.77027(13) 0.0143(4) Uani 1 1 d . . . . .
C17 C 0.3969(2) 0.26878(8) 0.58189(14) 0.0161(4) Uani 1 1 d . . . . .
C8 C 0.4020(2) 0.58039(8) 0.99404(14) 0.0173(4) Uani 1 1 d . . . . .
H8 H 0.476124 0.550165 1.005724 0.021 Uiso 1 1 calc R U . . .
C5 C 0.1840(2) 0.66731(8) 0.95448(14) 0.0162(4) Uani 1 1 d . . . . .
C16 C 0.3713(2) 0.30461(8) 0.66054(13) 0.0141(4) Uani 1 1 d . . . . .
C14 C 0.5156(2) 0.38511(8) 0.59442(13) 0.0136(4) Uani 1 1 d . . . . .
C22 C 0.8518(2) 0.50398(8) 0.42672(13) 0.0153(4) Uani 1 1 d . . . . .
C13 C 0.5477(2) 0.48921(8) 0.64615(13) 0.0137(4) Uani 1 1 d . . . . .
C23 C 0.9619(2) 0.50807(8) 0.34679(13) 0.0146(4) Uani 1 1 d . . . . .
C3 C 0.2165(2) 0.71711(8) 1.08893(14) 0.0172(4) Uani 1 1 d . . . . .
C11 C 0.5059(2) 0.58974(8) 0.74710(14) 0.0171(4) Uani 1 1 d . . . . .
H11 H 0.488985 0.624515 0.782544 0.021 Uiso 1 1 calc R U . . .
C28 C 1.0259(2) 0.56228(8) 0.31987(13) 0.0162(4) Uani 1 1 d . . . . .
C19 C 0.5473(2) 0.34948(9) 0.51675(14) 0.0171(4) Uani 1 1 d . . . . .
C21 C 0.2618(2) 0.47527(8) 0.86846(14) 0.0175(4) Uani 1 1 d . . . . .
H21A H 0.198463 0.480407 0.924840 0.026 Uiso 1 1 calc R U . . .
H21B H 0.194844 0.462820 0.815601 0.026 Uiso 1 1 calc R U . . .
H21C H 0.341605 0.445293 0.880597 0.026 Uiso 1 1 calc R U . . .
C9 C 0.3820(2) 0.62362(9) 1.05988(14) 0.0174(4) Uani 1 1 d . . . . .
H9 H 0.441637 0.623984 1.116796 0.021 Uiso 1 1 calc R U . . .
C26 C 1.1570(2) 0.51632(10) 0.19159(14) 0.0214(4) Uani 1 1 d . . . . .
H26 H 1.222181 0.519224 0.138197 0.026 Uiso 1 1 calc R U . . .
C25 C 1.0981(2) 0.46201(9) 0.21654(14) 0.0202(4) Uani 1 1 d . . . . .
H25 H 1.123107 0.428033 0.180934 0.024 Uiso 1 1 calc R U . . .
C18 C 0.4866(2) 0.29333(9) 0.51067(14) 0.0182(4) Uani 1 1 d . . . . .
H18 H 0.506741 0.270629 0.455984 0.022 Uiso 1 1 calc R U . . .
C27 C 1.1233(2) 0.56652(9) 0.24243(14) 0.0210(4) Uani 1 1 d . . . . .
H27 H 1.166095 0.603341 0.224753 0.025 Uiso 1 1 calc R U . . .
C20 C 0.3351(2) 0.20724(9) 0.56892(15) 0.0212(4) Uani 1 1 d . . . . .
H20A H 0.274761 0.196007 0.624228 0.032 Uiso 1 1 calc R U . . .
H20B H 0.267966 0.205746 0.512515 0.032 Uiso 1 1 calc R U . . .
H20C H 0.422585 0.179979 0.561581 0.032 Uiso 1 1 calc R U . . .
C2 C 0.2677(2) 0.74262(10) 1.18121(15) 0.0225(4) Uani 1 1 d . . . . .
H2A H 0.348457 0.717573 1.209723 0.034 Uiso 1 1 calc R U . . .
H2B H 0.309928 0.782084 1.171111 0.034 Uiso 1 1 calc R U . . .
H2C H 0.178373 0.744941 1.223397 0.034 Uiso 1 1 calc R U . . .
N1 N 0.10668(19) 0.74108(7) 1.03212(12) 0.0180(3) Uani 1 1 d . . . . .
N7 N 0.0794(2) 0.27511(8) 0.71911(13) 0.0186(4) Uani 1 1 d . . . . .
H3 H 0.686(3) 0.5401(12) 0.568(2) 0.038(7) Uiso 1 1 d . . . . .
H4 H 0.647(3) 0.4493(11) 0.5426(19) 0.028(7) Uiso 1 1 d . . . . .
H5 H 0.933(4) 0.5977(15) 0.414(2) 0.056(10) Uiso 1 1 d . . . . .
H10 H 0.885(4) 0.4128(15) 0.370(3) 0.056(10) Uiso 1 1 d . . . . .
H19 H 0.610(3) 0.3648(10) 0.4663(17) 0.017(5) Uiso 1 1 d . . . . .
H7A H 0.044(3) 0.3098(14) 0.698(2) 0.037(8) Uiso 1 1 d . . . . .
H7B H 0.064(3) 0.2464(13) 0.676(2) 0.031(7) 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 O1 1.4295(15) . ?
S1 O2 1.4359(15) . ?
S1 N7 1.6172(18) . ?
S1 C16 1.7754(19) . ?
C1 N1 1.460(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O4 C22 1.268(2) . ?
O5 C28 1.358(2) . ?
O5 H5 0.89(4) . ?
O6 C24 1.353(2) . ?
O6 H10 0.93(4) . ?
O3 C22 1.270(2) . ?
N4 C13 1.329(2) . ?
N4 C10 1.351(2) . ?
N6 C13 1.345(2) . ?
N6 C14 1.408(2) . ?
N6 H4 0.93(3) . ?
N3 C10 1.342(2) . ?
N3 C7 1.445(2) . ?
N3 C21 1.472(2) . ?
N5 C12 1.357(2) . ?
N5 C13 1.364(2) . ?
N5 H3 0.94(3) . ?
N2 C5 1.345(2) . ?
N2 N1 1.361(2) . ?
C4 C3 1.397(3) . ?
C4 C9 1.414(3) . ?
C4 C5 1.418(3) . ?
C7 C6 1.369(3) . ?
C7 C8 1.421(3) . ?
C15 C14 1.392(3) . ?
C15 C16 1.398(3) . ?
C15 H15 0.9500 . ?
C6 C5 1.420(3) . ?
C6 H6 0.9500 . ?
C24 C25 1.391(3) . ?
C24 C23 1.411(3) . ?
C12 C11 1.351(3) . ?
C12 H12 0.9500 . ?
C10 C11 1.425(3) . ?
C17 C18 1.395(3) . ?
C17 C16 1.402(3) . ?
C17 C20 1.508(3) . ?
C8 C9 1.369(3) . ?
C8 H8 0.9500 . ?
C14 C19 1.398(3) . ?
C22 C23 1.488(3) . ?
C23 C28 1.406(3) . ?
C3 N1 1.346(3) . ?
C3 C2 1.493(3) . ?
C11 H11 0.9500 . ?
C28 C27 1.393(3) . ?
C19 C18 1.382(3) . ?
C19 H19 0.97(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C9 H9 0.9500 . ?
C26 C25 1.384(3) . ?
C26 C27 1.384(3) . ?
C26 H26 0.9500 . ?
C25 H25 0.9500 . ?
C18 H18 0.9500 . ?
C27 H27 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N7 H7A 0.90(3) . ?
N7 H7B 0.90(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 119.00(10) . . ?
O1 S1 N7 107.11(10) . . ?
O2 S1 N7 107.23(9) . . ?
O1 S1 C16 107.29(9) . . ?
O2 S1 C16 108.50(9) . . ?
N7 S1 C16 107.18(9) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C28 O5 H5 101(2) . . ?
C24 O6 H10 102(2) . . ?
C13 N4 C10 117.90(16) . . ?
C13 N6 C14 129.95(16) . . ?
C13 N6 H4 115.0(16) . . ?
C14 N6 H4 115.0(16) . . ?
C10 N3 C7 121.69(16) . . ?
C10 N3 C21 121.14(15) . . ?
C7 N3 C21 117.09(15) . . ?
C12 N5 C13 119.46(16) . . ?
C12 N5 H3 120.3(17) . . ?
C13 N5 H3 120.2(17) . . ?
C5 N2 N1 103.11(16) . . ?
C3 C4 C9 134.68(19) . . ?
C3 C4 C5 104.96(17) . . ?
C9 C4 C5 120.36(17) . . ?
C6 C7 C8 122.62(17) . . ?
C6 C7 N3 120.03(17) . . ?
C8 C7 N3 117.33(16) . . ?
C14 C15 C16 119.40(17) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C7 C6 C5 116.71(17) . . ?
C7 C6 H6 121.6 . . ?
C5 C6 H6 121.6 . . ?
O6 C24 C25 118.59(18) . . ?
O6 C24 C23 120.62(17) . . ?
C25 C24 C23 120.79(18) . . ?
C11 C12 N5 121.08(17) . . ?
C11 C12 H12 119.5 . . ?
N5 C12 H12 119.5 . . ?
N3 C10 N4 116.46(16) . . ?
N3 C10 C11 121.64(17) . . ?
N4 C10 C11 121.89(17) . . ?
C18 C17 C16 115.93(17) . . ?
C18 C17 C20 118.70(17) . . ?
C16 C17 C20 125.37(18) . . ?
C9 C8 C7 121.13(18) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
N2 C5 C4 111.82(17) . . ?
N2 C5 C6 127.03(18) . . ?
C4 C5 C6 121.14(17) . . ?
C15 C16 C17 122.83(17) . . ?
C15 C16 S1 116.24(14) . . ?
C17 C16 S1 120.89(14) . . ?
C15 C14 C19 118.76(17) . . ?
C15 C14 N6 125.45(17) . . ?
C19 C14 N6 115.79(16) . . ?
O4 C22 O3 122.72(17) . . ?
O4 C22 C23 118.76(17) . . ?
O3 C22 C23 118.52(17) . . ?
N4 C13 N6 122.42(17) . . ?
N4 C13 N5 122.71(17) . . ?
N6 C13 N5 114.87(16) . . ?
C28 C23 C24 118.15(17) . . ?
C28 C23 C22 121.07(17) . . ?
C24 C23 C22 120.77(17) . . ?
N1 C3 C4 105.29(17) . . ?
N1 C3 C2 124.21(18) . . ?
C4 C3 C2 130.45(19) . . ?
C12 C11 C10 116.94(17) . . ?
C12 C11 H11 121.5 . . ?
C10 C11 H11 121.5 . . ?
O5 C28 C27 118.39(18) . . ?
O5 C28 C23 120.55(17) . . ?
C27 C28 C23 121.05(18) . . ?
C18 C19 C14 120.58(18) . . ?
C18 C19 H19 120.0(14) . . ?
C14 C19 H19 119.4(14) . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C9 C4 118.03(18) . . ?
C8 C9 H9 121.0 . . ?
C4 C9 H9 121.0 . . ?
C25 C26 C27 121.69(18) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C26 C25 C24 119.26(19) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C19 C18 C17 122.42(18) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C26 C27 C28 119.04(18) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 N1 N2 114.80(16) . . ?
C3 N1 C1 127.04(17) . . ?
N2 N1 C1 118.14(17) . . ?
S1 N7 H7A 111.9(19) . . ?
S1 N7 H7B 113.2(17) . . ?
H7A N7 H7B 112(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N3 C7 C6 82.9(2) . . . . ?
C21 N3 C7 C6 -100.4(2) . . . . ?
C10 N3 C7 C8 -98.7(2) . . . . ?
C21 N3 C7 C8 78.0(2) . . . . ?
C8 C7 C6 C5 -1.3(3) . . . . ?
N3 C7 C6 C5 177.02(16) . . . . ?
C13 N5 C12 C11 -1.5(3) . . . . ?
C7 N3 C10 N4 175.73(16) . . . . ?
C21 N3 C10 N4 -0.9(3) . . . . ?
C7 N3 C10 C11 -3.1(3) . . . . ?
C21 N3 C10 C11 -179.67(17) . . . . ?
C13 N4 C10 N3 -178.63(16) . . . . ?
C13 N4 C10 C11 0.2(3) . . . . ?
C6 C7 C8 C9 0.9(3) . . . . ?
N3 C7 C8 C9 -177.43(17) . . . . ?
N1 N2 C5 C4 -0.1(2) . . . . ?
N1 N2 C5 C6 178.89(18) . . . . ?
C3 C4 C5 N2 -0.5(2) . . . . ?
C9 C4 C5 N2 180.00(17) . . . . ?
C3 C4 C5 C6 -179.52(17) . . . . ?
C9 C4 C5 C6 1.0(3) . . . . ?
C7 C6 C5 N2 -178.52(19) . . . . ?
C7 C6 C5 C4 0.3(3) . . . . ?
C14 C15 C16 C17 -1.6(3) . . . . ?
C14 C15 C16 S1 -179.44(14) . . . . ?
C18 C17 C16 C15 1.9(3) . . . . ?
C20 C17 C16 C15 -177.78(18) . . . . ?
C18 C17 C16 S1 179.60(14) . . . . ?
C20 C17 C16 S1 0.0(3) . . . . ?
O1 S1 C16 C15 -6.37(17) . . . . ?
O2 S1 C16 C15 -136.13(15) . . . . ?
N7 S1 C16 C15 108.38(15) . . . . ?
O1 S1 C16 C17 175.74(15) . . . . ?
O2 S1 C16 C17 45.98(18) . . . . ?
N7 S1 C16 C17 -69.51(17) . . . . ?
C16 C15 C14 C19 -0.7(3) . . . . ?
C16 C15 C14 N6 178.68(17) . . . . ?
C13 N6 C14 C15 -10.6(3) . . . . ?
C13 N6 C14 C19 168.79(18) . . . . ?
C10 N4 C13 N6 -179.79(17) . . . . ?
C10 N4 C13 N5 0.0(3) . . . . ?
C14 N6 C13 N4 2.4(3) . . . . ?
C14 N6 C13 N5 -177.43(17) . . . . ?
C12 N5 C13 N4 0.6(3) . . . . ?
C12 N5 C13 N6 -179.56(16) . . . . ?
O6 C24 C23 C28 177.96(17) . . . . ?
C25 C24 C23 C28 -1.9(3) . . . . ?
O6 C24 C23 C22 -3.6(3) . . . . ?
C25 C24 C23 C22 176.55(17) . . . . ?
O4 C22 C23 C28 177.06(17) . . . . ?
O3 C22 C23 C28 -2.6(3) . . . . ?
O4 C22 C23 C24 -1.3(3) . . . . ?
O3 C22 C23 C24 179.03(17) . . . . ?
C9 C4 C3 N1 -179.8(2) . . . . ?
C5 C4 C3 N1 0.8(2) . . . . ?
C9 C4 C3 C2 2.8(4) . . . . ?
C5 C4 C3 C2 -176.59(19) . . . . ?
N5 C12 C11 C10 1.6(3) . . . . ?
N3 C10 C11 C12 177.78(17) . . . . ?
N4 C10 C11 C12 -1.0(3) . . . . ?
C24 C23 C28 O5 -179.34(17) . . . . ?
C22 C23 C28 O5 2.3(3) . . . . ?
C24 C23 C28 C27 1.3(3) . . . . ?
C22 C23 C28 C27 -177.06(17) . . . . ?
C15 C14 C19 C18 2.6(3) . . . . ?
N6 C14 C19 C18 -176.82(17) . . . . ?
C7 C8 C9 C4 0.5(3) . . . . ?
C3 C4 C9 C8 179.3(2) . . . . ?
C5 C4 C9 C8 -1.4(3) . . . . ?
C27 C26 C25 C24 0.4(3) . . . . ?
O6 C24 C25 C26 -178.80(18) . . . . ?
C23 C24 C25 C26 1.0(3) . . . . ?
C14 C19 C18 C17 -2.4(3) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C20 C17 C18 C19 179.79(18) . . . . ?
C25 C26 C27 C28 -0.9(3) . . . . ?
O5 C28 C27 C26 -179.31(18) . . . . ?
C23 C28 C27 C26 0.0(3) . . . . ?
C4 C3 N1 N2 -1.0(2) . . . . ?
C2 C3 N1 N2 176.66(17) . . . . ?
C4 C3 N1 C1 -179.35(18) . . . . ?
C2 C3 N1 C1 -1.7(3) . . . . ?
C5 N2 N1 C3 0.7(2) . . . . ?
C5 N2 N1 C1 179.18(17) . . . . ?

_refine_diff_density_max         0.628
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_PAZ_THF
_database_code_depnum_ccdc_archive 'CCDC 2050557'
loop_
_audit_author_name
_audit_author_address
'Sunil Rai'
;CSIR National Chemical Laboratory, Pune
India
;
_audit_update_record             
;
2020-12-16 deposited with the CCDC.	2021-08-19 downloaded from the CCDC.
;
_audit_creation_date             2019-03-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H23 N7 O2 S, C4 H8 O'
_chemical_formula_sum            'C25 H31 N7 O3 S'
_chemical_formula_weight         509.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.358(4)
_cell_length_b                   14.023(6)
_cell_length_c                   16.340(6)
_cell_angle_alpha                105.473(11)
_cell_angle_beta                 91.683(11)
_cell_angle_gamma                97.049(16)
_cell_volume                     2484.1(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9472
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.49
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.940
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (bruker, 2006)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_exptl_transmission_factor_max   0.946
_exptl_transmission_factor_min   0.940
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            161490
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.464
_diffrn_reflns_theta_min         2.157
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15082
_reflns_number_total             16408
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         16408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0544P)²+1.3005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1153
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C50(H50A,H50B), C49(H49A,H49B), C48(H48A,H48B), C43(H43A,
 H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B)
2.b Aromatic/amide H refined with riding coordinates:
 N6(H6), C6(H6A), C20(H20), C13(H13), C12(H12), C9(H9), C8(H8), C16(H16),
 C17(H17), C38(H38), C37(H37), N13(H13A), C27(H27), C29(H29), C30(H30),
 C33(H33), C34(H34), C41(H41)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C21(H21A,H21B,H21C), C10(H10A,H10B,H10C), C1(H1A,H1B,H1C),
 C42(H42A,H42B,H42C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C31(H31A,H31B,
 H31C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.68723(2) 0.68782(2) 0.65589(2) 0.01080(6) Uani 1 1 d . . . . .
S2 S 0.72881(2) 0.76940(2) 0.35585(2) 0.01172(6) Uani 1 1 d . . . . .
O6 O 0.49488(10) 0.80874(10) 0.07153(9) 0.0368(3) Uani 1 1 d . . . . .
O1 O 0.72094(8) 0.71460(7) 0.57973(5) 0.01858(17) Uani 1 1 d . . . . .
O2 O 0.74706(8) 0.61399(6) 0.68062(5) 0.01521(15) Uani 1 1 d . . . . .
O3 O 0.75090(9) 0.85355(6) 0.32108(6) 0.02033(18) Uani 1 1 d . . . . .
O4 O 0.60992(8) 0.74115(7) 0.37723(6) 0.01933(17) Uani 1 1 d . . . . .
N3 N 0.86814(9) 1.15276(7) 1.16334(6) 0.01368(17) Uani 1 1 d . . . . .
N4 N 0.86783(8) 1.00441(7) 1.05942(6) 0.01091(16) Uani 1 1 d . . . . .
N6 N 0.85616(9) 0.84937(7) 0.95770(6) 0.01221(16) Uani 1 1 d . . . . .
H6 H 0.874698 0.789891 0.947980 0.015 Uiso 1 1 calc R . . . .
N2 N 0.66156(9) 1.28620(7) 1.42092(6) 0.01393(17) Uani 1 1 d . . . . .
O5 O 0.48636(9) 0.57944(8) 0.78551(6) 0.0258(2) Uani 1 1 d . . . . .
N11 N 0.85001(8) 0.48130(7) -0.03716(6) 0.01105(16) Uani 1 1 d . . . . .
N8 N 0.93003(9) 0.15895(7) -0.42226(6) 0.01374(17) Uani 1 1 d . . . . .
N9 N 0.85630(9) 0.10657(7) -0.49125(6) 0.01302(17) Uani 1 1 d . . . . .
N12 N 0.90702(9) 0.63503(7) -0.07446(6) 0.01272(17) Uani 1 1 d . . . . .
C47 C 0.50081(15) 0.89896(13) 0.04561(11) 0.0332(3) Uani 1 1 d . . . . .
H47A H 0.421383 0.913789 0.035358 0.040 Uiso 1 1 calc R . . . .
H47B H 0.541908 0.892041 -0.006434 0.040 Uiso 1 1 calc R . . . .
C50 C 0.59743(13) 0.82129(14) 0.12803(13) 0.0358(4) Uani 1 1 d . . . . .
H50A H 0.667849 0.810070 0.096552 0.043 Uiso 1 1 calc R . . . .
H50B H 0.587310 0.775397 0.163205 0.043 Uiso 1 1 calc R . . . .
C49 C 0.60698(15) 0.92819(14) 0.18170(11) 0.0360(4) Uani 1 1 d . . . . .
H49A H 0.687843 0.953492 0.204908 0.043 Uiso 1 1 calc R . . . .
H49B H 0.554361 0.934574 0.227987 0.043 Uiso 1 1 calc R . . . .
C48 C 0.56852(13) 0.98272(12) 0.11765(10) 0.0293(3) Uani 1 1 d . . . . .
H48A H 0.517511 1.031837 0.142929 0.035 Uiso 1 1 calc R . . . .
H48B H 0.636976 1.015801 0.097189 0.035 Uiso 1 1 calc R . . . .
C3 C 0.90593(11) 1.42464(9) 1.57865(7) 0.0157(2) Uani 1 1 d . . . . .
H3A H 0.920352 1.382961 1.614889 0.024 Uiso 1 1 calc GR . . . .
H3B H 0.865403 1.478286 1.608855 0.024 Uiso 1 1 calc GR . . . .
H3C H 0.980312 1.451583 1.561907 0.024 Uiso 1 1 calc GR . . . .
C2 C 0.83100(10) 1.36426(8) 1.50149(7) 0.01147(18) Uani 1 1 d . . . . .
C4 C 0.86460(9) 1.31604(8) 1.42019(6) 0.01035(17) Uani 1 1 d . . . . .
C5 C 0.75591(9) 1.26919(8) 1.37289(7) 0.01110(18) Uani 1 1 d . . . . .
C6 C 0.75568(10) 1.21264(8) 1.28661(7) 0.01279(18) Uani 1 1 d . . . . .
H6A H 0.685300 1.181084 1.255316 0.015 Uiso 1 1 calc R . . . .
C7 C 0.86400(10) 1.20653(8) 1.25129(7) 0.01158(18) Uani 1 1 d . . . . .
C11 C 0.89383(10) 1.05701(8) 1.14125(7) 0.01082(18) Uani 1 1 d . . . . .
C14 C 0.88751(9) 0.90888(8) 1.03867(6) 0.01028(17) Uani 1 1 d . . . . .
C15 C 0.79896(9) 0.86954(8) 0.88832(7) 0.01058(17) Uani 1 1 d . . . . .
C20 C 0.76524(9) 0.78711(8) 0.81768(7) 0.01076(17) Uani 1 1 d . . . . .
H20 H 0.777286 0.723783 0.820961 0.013 Uiso 1 1 calc R . . . .
C19 C 0.71410(9) 0.79807(8) 0.74272(7) 0.01086(17) Uani 1 1 d . . . . .
C18 C 0.68865(10) 0.89155(8) 0.73575(7) 0.01409(19) Uani 1 1 d . . . . .
C21 C 0.63032(13) 0.90734(10) 0.65686(8) 0.0229(3) Uani 1 1 d . . . . .
H21A H 0.685024 0.899434 0.612617 0.034 Uiso 1 1 calc GR . . . .
H21B H 0.608352 0.973437 0.669666 0.034 Uiso 1 1 calc GR . . . .
H21C H 0.560562 0.859156 0.638237 0.034 Uiso 1 1 calc GR . . . .
N5 N 0.93422(9) 0.86042(7) 1.09055(6) 0.01301(17) Uani 1 1 d . . . . .
C13 C 0.96318(10) 0.91688(8) 1.17105(7) 0.01355(19) Uani 1 1 d . . . . .
H13 H 0.998056 0.887599 1.208723 0.016 Uiso 1 1 calc R . . . .
C12 C 0.94455(10) 1.01475(8) 1.20104(7) 0.01327(19) Uani 1 1 d . . . . .
H12 H 0.964143 1.051031 1.257329 0.016 Uiso 1 1 calc R . . . .
C10 C 0.82637(12) 1.19757(9) 1.09880(7) 0.0178(2) Uani 1 1 d . . . . .
H10A H 0.742974 1.175606 1.085022 0.027 Uiso 1 1 calc GR . . . .
H10B H 0.869137 1.177569 1.048593 0.027 Uiso 1 1 calc GR . . . .
H10C H 0.839523 1.268997 1.120311 0.027 Uiso 1 1 calc GR . . . .
N1 N 0.71155(9) 1.34412(7) 1.49781(6) 0.01299(17) Uani 1 1 d . . . . .
C9 C 0.97454(10) 1.30796(8) 1.38234(7) 0.01219(18) Uani 1 1 d . . . . .
H9 H 1.045729 1.338238 1.413118 0.015 Uiso 1 1 calc R . . . .
C8 C 0.97286(10) 1.25377(8) 1.29834(7) 0.01267(18) Uani 1 1 d . . . . .
H8 H 1.044054 1.247940 1.271915 0.015 Uiso 1 1 calc R . . . .
C1 C 0.63253(11) 1.37873(10) 1.56549(8) 0.0202(2) Uani 1 1 d . . . . .
H1A H 0.613377 1.443185 1.564362 0.030 Uiso 1 1 calc GR . . . .
H1B H 0.671546 1.383455 1.619618 0.030 Uiso 1 1 calc GR . . . .
H1C H 0.560856 1.332239 1.556864 0.030 Uiso 1 1 calc GR . . . .
C16 C 0.77555(10) 0.96348(8) 0.88243(7) 0.01414(19) Uani 1 1 d . . . . .
H16 H 0.796352 1.019726 0.928118 0.017 Uiso 1 1 calc R . . . .
C17 C 0.72077(11) 0.97202(8) 0.80748(8) 0.0165(2) Uani 1 1 d . . . . .
H17 H 0.704822 1.034803 0.805271 0.020 Uiso 1 1 calc R . . . .
N7 N 0.54807(9) 0.64709(8) 0.64411(7) 0.01530(18) Uani 1 1 d . . . . .
H7A H 0.5024(16) 0.6821(13) 0.6217(11) 0.018 Uiso 1 1 d R . . . .
H7B H 0.5236(16) 0.6267(13) 0.6889(11) 0.018 Uiso 1 1 d R . . . .
C43 C 0.48808(14) 0.64450(12) 0.87059(10) 0.0282(3) Uani 1 1 d . . . . .
H43A H 0.407788 0.649573 0.888303 0.034 Uiso 1 1 calc R . . . .
H43B H 0.527236 0.710836 0.873237 0.034 Uiso 1 1 calc R . . . .
C44 C 0.55649(16) 0.59731(15) 0.92713(10) 0.0372(4) Uani 1 1 d . . . . .
H44A H 0.528320 0.611429 0.984034 0.045 Uiso 1 1 calc R . . . .
H44B H 0.641087 0.620187 0.930589 0.045 Uiso 1 1 calc R . . . .
C45 C 0.52857(15) 0.48661(14) 0.88058(11) 0.0332(3) Uani 1 1 d . . . . .
H45A H 0.587748 0.448812 0.895665 0.040 Uiso 1 1 calc R . . . .
H45B H 0.450497 0.458672 0.892269 0.040 Uiso 1 1 calc R . . . .
C46 C 0.53312(13) 0.48898(11) 0.78866(10) 0.0257(3) Uani 1 1 d . . . . .
H46A H 0.614182 0.490516 0.771436 0.031 Uiso 1 1 calc R . . . .
H46B H 0.484878 0.430803 0.751499 0.031 Uiso 1 1 calc R . . . .
C42 C 0.73106(12) 0.54571(9) 0.37234(7) 0.0173(2) Uani 1 1 d . . . . .
H42A H 0.726609 0.475028 0.364629 0.026 Uiso 1 1 calc GR . . . .
H42B H 0.654455 0.566046 0.385098 0.026 Uiso 1 1 calc GR . . . .
H42C H 0.788008 0.580276 0.418499 0.026 Uiso 1 1 calc GR . . . .
C39 C 0.76900(10) 0.57056(8) 0.29172(7) 0.01208(18) Uani 1 1 d . . . . .
C38 C 0.80233(11) 0.49640(8) 0.22412(7) 0.01450(19) Uani 1 1 d . . . . .
H38 H 0.801007 0.432362 0.230554 0.017 Uiso 1 1 calc R . . . .
C37 C 0.83755(10) 0.51325(8) 0.14738(7) 0.01335(19) Uani 1 1 d . . . . .
H37 H 0.858766 0.461268 0.104261 0.016 Uiso 1 1 calc R . . . .
C36 C 0.84068(9) 0.60902(8) 0.13582(6) 0.01055(17) Uani 1 1 d . . . . .
N13 N 0.87914(9) 0.63743(7) 0.06371(6) 0.01246(17) Uani 1 1 d . . . . .
H13A H 0.906964 0.699455 0.072689 0.015 Uiso 1 1 calc R . . . .
C35 C 0.87874(9) 0.58058(8) -0.01897(6) 0.01034(17) Uani 1 1 d . . . . .
C32 C 0.84386(9) 0.43032(8) -0.12016(7) 0.01082(17) Uani 1 1 d . . . . .
N10 N 0.81320(10) 0.32974(7) -0.13859(6) 0.01431(18) Uani 1 1 d . . . . .
C28 C 0.79039(10) 0.26936(8) -0.22492(7) 0.01217(18) Uani 1 1 d . . . . .
C27 C 0.88324(10) 0.24730(8) -0.27562(7) 0.01244(18) Uani 1 1 d . . . . .
H27 H 0.961741 0.269899 -0.255015 0.015 Uiso 1 1 calc R . . . .
C26 C 0.85435(9) 0.18855(8) -0.36082(7) 0.01088(18) Uani 1 1 d . . . . .
C22 C 0.90934(12) 0.06482(9) -0.57109(7) 0.0178(2) Uani 1 1 d . . . . .
H22A H 0.939764 0.117838 -0.594843 0.027 Uiso 1 1 calc GR . . . .
H22B H 0.850079 0.019477 -0.610401 0.027 Uiso 1 1 calc GR . . . .
H22C H 0.973052 0.029697 -0.560511 0.027 Uiso 1 1 calc GR . . . .
C24 C 0.64304(11) 0.04952(9) -0.54339(8) 0.0192(2) Uani 1 1 d . . . . .
H24A H 0.659346 0.065889 -0.595714 0.029 Uiso 1 1 calc GR . . . .
H24B H 0.568568 0.070366 -0.524784 0.029 Uiso 1 1 calc GR . . . .
H24C H 0.638876 -0.021327 -0.552252 0.029 Uiso 1 1 calc GR . . . .
C23 C 0.73975(10) 0.10173(8) -0.47730(7) 0.01247(18) Uani 1 1 d . . . . .
C29 C 0.66943(10) 0.23469(8) -0.25506(7) 0.0149(2) Uani 1 1 d . . . . .
H29 H 0.609331 0.250576 -0.218378 0.018 Uiso 1 1 calc R . . . .
C30 C 0.64019(10) 0.17812(8) -0.33756(7) 0.01456(19) Uani 1 1 d . . . . .
H30 H 0.561267 0.155879 -0.357213 0.017 Uiso 1 1 calc R . . . .
C25 C 0.73393(9) 0.15478(8) -0.39163(7) 0.01119(18) Uani 1 1 d . . . . .
C31 C 0.79358(13) 0.28102(9) -0.07038(8) 0.0199(2) Uani 1 1 d . . . . .
H31A H 0.861767 0.299483 -0.030554 0.030 Uiso 1 1 calc GR . . . .
H31B H 0.781423 0.209878 -0.094147 0.030 Uiso 1 1 calc GR . . . .
H31C H 0.724665 0.301760 -0.041685 0.030 Uiso 1 1 calc GR . . . .
C33 C 0.86741(10) 0.47956(8) -0.18406(7) 0.01312(19) Uani 1 1 d . . . . .
H33 H 0.860537 0.445216 -0.241520 0.016 Uiso 1 1 calc R . . . .
C34 C 0.90097(10) 0.58084(8) -0.15665(7) 0.01256(18) Uani 1 1 d . . . . .
H34 H 0.920875 0.614409 -0.197351 0.015 Uiso 1 1 calc R . . . .
C40 C 0.77286(9) 0.66617(8) 0.27859(7) 0.01052(17) Uani 1 1 d . . . . .
N14 N 0.81331(9) 0.79279(8) 0.44122(6) 0.01534(18) Uani 1 1 d . . . . .
H14A H 0.8885(16) 0.8045(13) 0.4349(11) 0.018 Uiso 1 1 d R . . . .
H14B H 0.7909(16) 0.7581(13) 0.4768(11) 0.018 Uiso 1 1 d R . . . .
C41 C 0.80752(9) 0.68490(8) 0.20248(7) 0.01094(17) Uani 1 1 d . . . . .
H41 H 0.808629 0.748848 0.195886 0.013 Uiso 1 1 calc R . . . .


_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 O1 1.4416(10) . ?
S1 O2 1.4411(9) . ?
S1 C19 1.7846(12) . ?
S1 N7 1.6010(12) . ?
S2 O3 1.4393(10) . ?
S2 O4 1.4397(10) . ?
S2 C40 1.7831(12) . ?
S2 N14 1.6046(12) . ?
O6 C47 1.432(2) . ?
O6 C50 1.428(2) . ?
N3 C7 1.4390(14) . ?
N3 C11 1.3645(14) . ?
N3 C10 1.4593(15) . ?
N4 C11 1.3478(14) . ?
N4 C14 1.3398(14) . ?
N6 H6 0.8600 . ?
N6 C14 1.3727(14) . ?
N6 C15 1.4001(14) . ?
N2 C5 1.3542(14) . ?
N2 N1 1.3642(14) . ?
O5 C43 1.4432(19) . ?
O5 C46 1.4466(19) . ?
N11 C35 1.3397(14) . ?
N11 C32 1.3492(14) . ?
N8 N9 1.3651(14) . ?
N8 C26 1.3545(14) . ?
N9 C22 1.4605(15) . ?
N9 C23 1.3464(15) . ?
N12 C35 1.3545(14) . ?
N12 C34 1.3501(14) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.531(2) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C49 1.510(3) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C48 1.534(2) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C2 1.4904(16) . ?
C2 C4 1.4076(15) . ?
C2 N1 1.3477(15) . ?
C4 C5 1.4238(15) . ?
C4 C9 1.4132(15) . ?
C5 C6 1.4209(15) . ?
C6 H6A 0.9300 . ?
C6 C7 1.3766(16) . ?
C7 C8 1.4249(16) . ?
C11 C12 1.4132(15) . ?
C14 N5 1.3532(14) . ?
C15 C20 1.4031(15) . ?
C15 C16 1.4025(15) . ?
C20 H20 0.9300 . ?
C20 C19 1.3936(15) . ?
C19 C18 1.4092(16) . ?
C18 C21 1.5125(17) . ?
C18 C17 1.3958(16) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
N5 C13 1.3492(14) . ?
C13 H13 0.9300 . ?
C13 C12 1.3737(16) . ?
C12 H12 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
N1 C1 1.4638(15) . ?
C9 H9 0.9300 . ?
C9 C8 1.3785(15) . ?
C8 H8 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.3977(16) . ?
C17 H17 0.9300 . ?
N7 H7A 0.890(18) . ?
N7 H7B 0.894(18) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.518(2) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.524(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.514(2) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 C39 1.5112(16) . ?
C39 C38 1.3977(15) . ?
C39 C40 1.4090(15) . ?
C38 H38 0.9300 . ?
C38 C37 1.3974(16) . ?
C37 H37 0.9300 . ?
C37 C36 1.4016(15) . ?
C36 N13 1.4057(14) . ?
C36 C41 1.4017(15) . ?
N13 H13A 0.8600 . ?
N13 C35 1.3729(14) . ?
C32 N10 1.3594(15) . ?
C32 C33 1.4121(15) . ?
N10 C28 1.4358(14) . ?
N10 C31 1.4636(15) . ?
C28 C27 1.3742(16) . ?
C28 C29 1.4266(17) . ?
C27 H27 0.9300 . ?
C27 C26 1.4212(15) . ?
C26 C25 1.4219(15) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C23 1.4899(16) . ?
C23 C25 1.4070(15) . ?
C29 H29 0.9300 . ?
C29 C30 1.3767(16) . ?
C30 H30 0.9300 . ?
C30 C25 1.4169(16) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C34 1.3715(16) . ?
C34 H34 0.9300 . ?
C40 C41 1.3958(15) . ?
N14 H14A 0.864(18) . ?
N14 H14B 0.878(18) . ?
C41 H41 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 C19 107.86(6) . . ?
O1 S1 N7 107.83(6) . . ?
O2 S1 O1 118.08(6) . . ?
O2 S1 C19 106.18(6) . . ?
O2 S1 N7 107.21(6) . . ?
N7 S1 C19 109.50(5) . . ?
O3 S2 O4 118.61(6) . . ?
O3 S2 C40 105.78(6) . . ?
O3 S2 N14 107.58(6) . . ?
O4 S2 C40 108.45(6) . . ?
O4 S2 N14 106.99(6) . . ?
N14 S2 C40 109.20(6) . . ?
C50 O6 C47 105.64(12) . . ?
C7 N3 C10 117.89(9) . . ?
C11 N3 C7 120.78(9) . . ?
C11 N3 C10 120.66(9) . . ?
C14 N4 C11 116.60(9) . . ?
C14 N6 H6 114.7 . . ?
C14 N6 C15 130.63(9) . . ?
C15 N6 H6 114.7 . . ?
C5 N2 N1 103.72(9) . . ?
C43 O5 C46 109.46(11) . . ?
C35 N11 C32 116.51(9) . . ?
C26 N8 N9 103.57(9) . . ?
N8 N9 C22 118.35(10) . . ?
C23 N9 N8 114.47(9) . . ?
C23 N9 C22 127.16(10) . . ?
C34 N12 C35 114.30(10) . . ?
O6 C47 H47A 110.3 . . ?
O6 C47 H47B 110.3 . . ?
O6 C47 C48 107.32(13) . . ?
H47A C47 H47B 108.5 . . ?
C48 C47 H47A 110.3 . . ?
C48 C47 H47B 110.3 . . ?
O6 C50 H50A 110.9 . . ?
O6 C50 H50B 110.9 . . ?
O6 C50 C49 104.49(13) . . ?
H50A C50 H50B 108.9 . . ?
C49 C50 H50A 110.9 . . ?
C49 C50 H50B 110.9 . . ?
C50 C49 H49A 111.2 . . ?
C50 C49 H49B 111.2 . . ?
C50 C49 C48 102.60(14) . . ?
H49A C49 H49B 109.2 . . ?
C48 C49 H49A 111.2 . . ?
C48 C49 H49B 111.2 . . ?
C47 C48 C49 103.60(14) . . ?
C47 C48 H48A 111.0 . . ?
C47 C48 H48B 111.0 . . ?
C49 C48 H48A 111.0 . . ?
C49 C48 H48B 111.0 . . ?
H48A C48 H48B 109.0 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
C4 C2 C3 129.88(10) . . ?
N1 C2 C3 124.54(10) . . ?
N1 C2 C4 105.58(9) . . ?
C2 C4 C5 104.94(9) . . ?
C2 C4 C9 134.23(10) . . ?
C9 C4 C5 120.83(10) . . ?
N2 C5 C4 111.29(10) . . ?
N2 C5 C6 128.04(10) . . ?
C6 C5 C4 120.67(10) . . ?
C5 C6 H6A 121.4 . . ?
C7 C6 C5 117.22(10) . . ?
C7 C6 H6A 121.4 . . ?
C6 C7 N3 119.33(10) . . ?
C6 C7 C8 122.24(10) . . ?
C8 C7 N3 118.42(10) . . ?
N3 C11 C12 121.87(10) . . ?
N4 C11 N3 116.58(9) . . ?
N4 C11 C12 121.55(10) . . ?
N4 C14 N6 119.59(9) . . ?
N4 C14 N5 126.90(10) . . ?
N5 C14 N6 113.49(9) . . ?
N6 C15 C20 115.77(10) . . ?
N6 C15 C16 126.34(10) . . ?
C16 C15 C20 117.87(10) . . ?
C15 C20 H20 119.3 . . ?
C19 C20 C15 121.43(10) . . ?
C19 C20 H20 119.3 . . ?
C20 C19 S1 116.02(8) . . ?
C20 C19 C18 121.58(10) . . ?
C18 C19 S1 122.37(8) . . ?
C19 C18 C21 123.85(10) . . ?
C17 C18 C19 115.84(10) . . ?
C17 C18 C21 120.31(10) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C13 N5 C14 114.54(10) . . ?
N5 C13 H13 117.8 . . ?
N5 C13 C12 124.32(10) . . ?
C12 C13 H13 117.8 . . ?
C11 C12 H12 122.0 . . ?
C13 C12 C11 116.01(10) . . ?
C13 C12 H12 122.0 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 N1 C1 118.15(10) . . ?
C2 N1 N2 114.47(9) . . ?
C2 N1 C1 127.37(10) . . ?
C4 C9 H9 121.1 . . ?
C8 C9 C4 117.87(10) . . ?
C8 C9 H9 121.1 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.17(10) . . ?
C9 C8 H8 119.4 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.58(10) . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 123.64(11) . . ?
C18 C17 H17 118.2 . . ?
C16 C17 H17 118.2 . . ?
S1 N7 H7A 115.7(11) . . ?
S1 N7 H7B 111.1(11) . . ?
H7A N7 H7B 118.6(16) . . ?
O5 C43 H43A 110.6 . . ?
O5 C43 H43B 110.6 . . ?
O5 C43 C44 105.86(13) . . ?
H43A C43 H43B 108.7 . . ?
C44 C43 H43A 110.6 . . ?
C44 C43 H43B 110.6 . . ?
C43 C44 H44A 111.4 . . ?
C43 C44 H44B 111.4 . . ?
C43 C44 C45 101.83(13) . . ?
H44A C44 H44B 109.3 . . ?
C45 C44 H44A 111.4 . . ?
C45 C44 H44B 111.4 . . ?
C44 C45 H45A 111.5 . . ?
C44 C45 H45B 111.5 . . ?
H45A C45 H45B 109.3 . . ?
C46 C45 C44 101.44(13) . . ?
C46 C45 H45A 111.5 . . ?
C46 C45 H45B 111.5 . . ?
O5 C46 C45 105.13(12) . . ?
O5 C46 H46A 110.7 . . ?
O5 C46 H46B 110.7 . . ?
C45 C46 H46A 110.7 . . ?
C45 C46 H46B 110.7 . . ?
H46A C46 H46B 108.8 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
C38 C39 C42 120.15(10) . . ?
C38 C39 C40 115.82(10) . . ?
C40 C39 C42 124.03(10) . . ?
C39 C38 H38 118.2 . . ?
C37 C38 C39 123.56(10) . . ?
C37 C38 H38 118.2 . . ?
C38 C37 H37 120.2 . . ?
C38 C37 C36 119.56(10) . . ?
C36 C37 H37 120.2 . . ?
C37 C36 N13 125.55(10) . . ?
C41 C36 C37 118.16(10) . . ?
C41 C36 N13 116.24(10) . . ?
C36 N13 H13A 115.3 . . ?
C35 N13 C36 129.42(9) . . ?
C35 N13 H13A 115.3 . . ?
N11 C35 N12 127.11(10) . . ?
N11 C35 N13 119.38(9) . . ?
N12 C35 N13 113.50(10) . . ?
N11 C32 N10 116.42(9) . . ?
N11 C32 C33 121.39(10) . . ?
N10 C32 C33 122.19(10) . . ?
C32 N10 C28 121.25(9) . . ?
C32 N10 C31 120.56(9) . . ?
C28 N10 C31 118.02(9) . . ?
C27 C28 N10 120.15(10) . . ?
C27 C28 C29 122.25(10) . . ?
C29 C28 N10 117.61(10) . . ?
C28 C27 H27 121.4 . . ?
C28 C27 C26 117.26(10) . . ?
C26 C27 H27 121.4 . . ?
N8 C26 C27 127.75(10) . . ?
N8 C26 C25 111.43(10) . . ?
C27 C26 C25 120.81(10) . . ?
N9 C22 H22A 109.5 . . ?
N9 C22 H22B 109.5 . . ?
N9 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
N9 C23 C24 123.94(10) . . ?
N9 C23 C25 105.66(9) . . ?
C25 C23 C24 130.40(11) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.08(10) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 121.0 . . ?
C29 C30 C25 118.01(10) . . ?
C25 C30 H30 121.0 . . ?
C23 C25 C26 104.87(9) . . ?
C23 C25 C30 134.55(10) . . ?
C30 C25 C26 120.58(10) . . ?
N10 C31 H31A 109.5 . . ?
N10 C31 H31B 109.5 . . ?
N10 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C33 H33 121.9 . . ?
C34 C33 C32 116.28(10) . . ?
C34 C33 H33 121.9 . . ?
N12 C34 C33 124.31(10) . . ?
N12 C34 H34 117.8 . . ?
C33 C34 H34 117.8 . . ?
C39 C40 S2 122.48(8) . . ?
C41 C40 S2 115.76(8) . . ?
C41 C40 C39 121.72(10) . . ?
S2 N14 H14A 115.3(12) . . ?
S2 N14 H14B 115.2(12) . . ?
H14A N14 H14B 118.0(16) . . ?
C36 C41 H41 119.4 . . ?
C40 C41 C36 121.17(10) . . ?
C40 C41 H41 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C19 C18 C21 3.58(17) . . . . ?
S1 C19 C18 C17 -176.44(9) . . . . ?
S2 C40 C41 C36 -178.08(8) . . . . ?
O6 C47 C48 C49 4.25(17) . . . . ?
O6 C50 C49 C48 -37.07(16) . . . . ?
O1 S1 C19 C20 -137.91(9) . . . . ?
O1 S1 C19 C18 40.28(11) . . . . ?
O2 S1 C19 C20 -10.43(10) . . . . ?
O2 S1 C19 C18 167.76(9) . . . . ?
O3 S2 C40 C39 177.27(9) . . . . ?
O3 S2 C40 C41 -5.02(10) . . . . ?
O4 S2 C40 C39 -54.51(11) . . . . ?
O4 S2 C40 C41 123.21(9) . . . . ?
N3 C7 C8 C9 178.76(10) . . . . ?
N3 C11 C12 C13 178.39(11) . . . . ?
N4 C11 C12 C13 -1.29(16) . . . . ?
N4 C14 N5 C13 -0.19(16) . . . . ?
N6 C14 N5 C13 -178.55(10) . . . . ?
N6 C15 C20 C19 -176.10(10) . . . . ?
N6 C15 C16 C17 177.95(11) . . . . ?
N2 C5 C6 C7 179.72(11) . . . . ?
O5 C43 C44 C45 -30.23(16) . . . . ?
N11 C32 N10 C28 172.66(10) . . . . ?
N11 C32 N10 C31 -2.58(16) . . . . ?
N11 C32 C33 C34 2.37(16) . . . . ?
N8 N9 C23 C24 179.35(10) . . . . ?
N8 N9 C23 C25 -0.33(13) . . . . ?
N8 C26 C25 C23 -0.08(12) . . . . ?
N8 C26 C25 C30 -179.66(10) . . . . ?
N9 N8 C26 C27 -178.93(10) . . . . ?
N9 N8 C26 C25 -0.10(12) . . . . ?
N9 C23 C25 C26 0.23(12) . . . . ?
N9 C23 C25 C30 179.73(12) . . . . ?
C47 O6 C50 C49 41.00(17) . . . . ?
C50 O6 C47 C48 -28.03(17) . . . . ?
C50 C49 C48 C47 19.39(16) . . . . ?
C3 C2 C4 C5 179.31(11) . . . . ?
C3 C2 C4 C9 -1.1(2) . . . . ?
C3 C2 N1 N2 -179.12(10) . . . . ?
C3 C2 N1 C1 2.11(18) . . . . ?
C2 C4 C5 N2 -0.33(12) . . . . ?
C2 C4 C5 C6 -179.93(10) . . . . ?
C2 C4 C9 C8 -179.27(11) . . . . ?
C4 C2 N1 N2 0.11(13) . . . . ?
C4 C2 N1 C1 -178.65(11) . . . . ?
C4 C5 C6 C7 -0.75(16) . . . . ?
C4 C9 C8 C7 -0.60(16) . . . . ?
C5 N2 N1 C2 -0.31(13) . . . . ?
C5 N2 N1 C1 178.57(10) . . . . ?
C5 C4 C9 C8 0.27(16) . . . . ?
C5 C6 C7 N3 -178.06(9) . . . . ?
C5 C6 C7 C8 0.44(16) . . . . ?
C6 C7 C8 C9 0.25(17) . . . . ?
C7 N3 C11 N4 164.30(10) . . . . ?
C7 N3 C11 C12 -15.40(17) . . . . ?
C11 N3 C7 C6 -99.00(13) . . . . ?
C11 N3 C7 C8 82.44(14) . . . . ?
C11 N4 C14 N6 176.02(10) . . . . ?
C11 N4 C14 N5 -2.25(16) . . . . ?
C14 N4 C11 N3 -176.77(10) . . . . ?
C14 N4 C11 C12 2.93(15) . . . . ?
C14 N6 C15 C20 -171.34(11) . . . . ?
C14 N6 C15 C16 10.38(19) . . . . ?
C14 N5 C13 C12 2.07(17) . . . . ?
C15 N6 C14 N4 -3.14(18) . . . . ?
C15 N6 C14 N5 175.34(11) . . . . ?
C15 C20 C19 S1 175.11(8) . . . . ?
C15 C20 C19 C18 -3.09(16) . . . . ?
C15 C16 C17 C18 -1.08(19) . . . . ?
C20 C15 C16 C17 -0.30(16) . . . . ?
C20 C19 C18 C21 -178.33(12) . . . . ?
C20 C19 C18 C17 1.65(17) . . . . ?
C19 C18 C17 C16 0.41(18) . . . . ?
C21 C18 C17 C16 -179.60(12) . . . . ?
N5 C13 C12 C11 -1.37(17) . . . . ?
C10 N3 C7 C6 71.70(14) . . . . ?
C10 N3 C7 C8 -106.85(13) . . . . ?
C10 N3 C11 N4 -6.15(16) . . . . ?
C10 N3 C11 C12 174.16(11) . . . . ?
N1 N2 C5 C4 0.39(12) . . . . ?
N1 N2 C5 C6 179.94(11) . . . . ?
N1 C2 C4 C5 0.13(11) . . . . ?
N1 C2 C4 C9 179.72(12) . . . . ?
C9 C4 C5 N2 -179.99(10) . . . . ?
C9 C4 C5 C6 0.42(16) . . . . ?
C16 C15 C20 C19 2.33(16) . . . . ?
N7 S1 C19 C20 105.01(9) . . . . ?
N7 S1 C19 C18 -76.80(11) . . . . ?
C43 O5 C46 C45 17.04(15) . . . . ?
C43 C44 C45 C46 39.44(15) . . . . ?
C44 C45 C46 O5 -35.25(15) . . . . ?
C46 O5 C43 C44 8.56(16) . . . . ?
C42 C39 C38 C37 179.48(11) . . . . ?
C42 C39 C40 S2 -1.77(16) . . . . ?
C42 C39 C40 C41 -179.36(11) . . . . ?
C39 C38 C37 C36 0.12(18) . . . . ?
C39 C40 C41 C36 -0.35(16) . . . . ?
C38 C39 C40 S2 177.81(8) . . . . ?
C38 C39 C40 C41 0.22(16) . . . . ?
C38 C37 C36 N13 177.04(11) . . . . ?
C38 C37 C36 C41 -0.22(16) . . . . ?
C37 C36 N13 C35 27.13(18) . . . . ?
C37 C36 C41 C40 0.34(16) . . . . ?
C36 N13 C35 N11 -7.68(17) . . . . ?
C36 N13 C35 N12 171.28(10) . . . . ?
N13 C36 C41 C40 -177.18(10) . . . . ?
C35 N11 C32 N10 -179.18(10) . . . . ?
C35 N11 C32 C33 0.42(15) . . . . ?
C35 N12 C34 C33 1.11(16) . . . . ?
C32 N11 C35 N12 -2.90(16) . . . . ?
C32 N11 C35 N13 175.90(10) . . . . ?
C32 N10 C28 C27 75.97(15) . . . . ?
C32 N10 C28 C29 -103.62(13) . . . . ?
C32 C33 C34 N12 -3.21(17) . . . . ?
N10 C32 C33 C34 -178.05(11) . . . . ?
N10 C28 C27 C26 -179.00(9) . . . . ?
N10 C28 C29 C30 178.69(10) . . . . ?
C28 C27 C26 N8 178.96(11) . . . . ?
C28 C27 C26 C25 0.23(15) . . . . ?
C28 C29 C30 C25 0.36(17) . . . . ?
C27 C28 C29 C30 -0.89(17) . . . . ?
C27 C26 C25 C23 178.84(10) . . . . ?
C27 C26 C25 C30 -0.75(16) . . . . ?
C26 N8 N9 C22 178.69(10) . . . . ?
C26 N8 N9 C23 0.27(12) . . . . ?
C22 N9 C23 C24 1.10(18) . . . . ?
C22 N9 C23 C25 -178.58(10) . . . . ?
C24 C23 C25 C26 -179.42(11) . . . . ?
C24 C23 C25 C30 0.1(2) . . . . ?
C29 C28 C27 C26 0.57(16) . . . . ?
C29 C30 C25 C26 0.43(16) . . . . ?
C29 C30 C25 C23 -179.00(12) . . . . ?
C31 N10 C28 C27 -108.67(13) . . . . ?
C31 N10 C28 C29 71.74(14) . . . . ?
C33 C32 N10 C28 -6.93(17) . . . . ?
C33 C32 N10 C31 177.83(11) . . . . ?
C34 N12 C35 N11 2.17(16) . . . . ?
C34 N12 C35 N13 -176.69(10) . . . . ?
C40 C39 C38 C37 -0.12(17) . . . . ?
N14 S2 C40 C39 61.75(11) . . . . ?
N14 S2 C40 C41 -120.53(9) . . . . ?
C41 C36 N13 C35 -155.56(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
