# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_7a
_database_code_depnum_ccdc_archive 'CCDC 2357781'
loop_
_audit_author_name
_audit_author_address
'S. Peruncheralathan'
;NISER Bhubaneswar
India
;
_audit_update_record             
;
2024-05-24 deposited with the CCDC.	2024-07-16 downloaded from the CCDC.
;
_audit_creation_date             2024-05-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C23 H21 N3 O3 S'
_chemical_formula_sum            'C23 H21 N3 O3 S'
_chemical_formula_weight         419.508
_chemical_oxdiff_formula         'C46 H42 N4 O8 S2 '
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.33376 0.55840 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.4579(1)
_cell_length_b                   11.1076(2)
_cell_length_c                   11.4172(2)
_cell_angle_alpha                86.767(1)
_cell_angle_beta                 79.589(1)
_cell_angle_gamma                76.363(1)
_cell_volume                     1025.11(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11060
_cell_measurement_temperature    295.77(3)
_cell_measurement_theta_max      75.1000
_cell_measurement_theta_min      4.0840
_exptl_absorpt_coefficient_mu    1.655
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       needle
_exptl_crystal_F_000             442.083
_exptl_crystal_recrystallization_method 'Slow diffusion method'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.9973
_diffrn_reflns_Laue_measured_fraction_max 0.9702
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14687
_diffrn_reflns_point_group_measured_fraction_full 0.9973
_diffrn_reflns_point_group_measured_fraction_max 0.9702
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         75.43
_diffrn_reflns_theta_min         3.94
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.77(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.9702
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00 -10.00   0.50    0.50    --  -38.50 137.00  31.00  172
  2  ω    -94.00  -6.00   0.50    0.50    --  -38.50 132.00-146.00  176
  3  ω     31.00 107.00   0.50    0.50    --   49.31-137.00 -32.00  152
  4  ω     39.00 123.00   0.50    2.00    --  102.63-132.00 144.00  168
  5  ω     40.00 127.00   0.50    2.00    --  102.63-137.00 -32.00  174
  6  ω     91.00 166.00   0.50    2.00    --  102.63 132.00-146.00  150
  7  ω     87.00 166.00   0.50    2.00    --  102.63 137.00  31.00  158
  8  ω    -44.00  31.00   0.50    0.50    --  -38.50  19.00 -30.00  150
  9  ω   -101.00 -27.00   0.50    0.50    --  -38.50 -57.00 -30.00  148
 10  ω    -42.00  28.00   0.50    0.50    --  -38.50  37.00-150.00  140
 11  ω     27.00 105.00   0.50    0.50    --   49.31-132.00 144.00  156
 12  ω    -13.00  61.00   0.50    0.50    --   49.31 -57.00 -30.00  148
 13  ω     46.00 116.00   0.50    0.50    --   49.31  37.00 -90.00  140
 14  ω     38.00 107.00   0.50    2.00    --  102.63 -45.00 -30.00  138
 15  ω     95.00 171.00   0.50    2.00    --  102.63  15.00 -60.00  152
 16  ω     99.00 171.00   0.50    2.00    --  102.63  30.00-150.00  144
 17  ω     99.00 171.00   0.50    2.00    --  102.63  30.00-120.00  144
 18  ω     38.00 107.00   0.50    2.00    --  102.63 -45.00 -90.00  138
 19  ω     38.00 107.00   0.50    2.00    --  102.63 -45.00  60.00  138
 20  ω     38.00 126.00   0.50    2.00    --  102.63 -77.00 -30.00  176
 21  ω     34.00 110.00   0.50    2.00    --  102.63 -94.00  60.00  152
 22  ω     40.00 116.00   0.50    2.00    --  102.63 -61.00  90.00  152
 23  ω     38.00 126.00   0.50    2.00    --  102.63 -77.00 150.00  176
 24  ω     34.00 111.00   0.50    2.00    --  102.63 -15.00-180.00  154
 25  ω     95.00 171.00   0.50    2.00    --  102.63  15.00-180.00  152
 26  ω     40.00 116.00   0.50    2.00    --  102.63 -61.00 150.00  152
 27  ω     98.00 167.00   0.50    2.00    --  102.63  45.00-180.00  138
 28  ω     38.00 107.00   0.50    2.00    --  102.63 -45.00-180.00  138
 29  ω     40.00 116.00   0.50    2.00    --  102.63 -61.00 -90.00  152
 30  ω     99.00 171.00   0.50    2.00    --  102.63  30.00 -30.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0348030000
_diffrn_orient_matrix_UB_12      0.0021672000
_diffrn_orient_matrix_UB_13      0.1371456000
_diffrn_orient_matrix_UB_21      -0.0098033000
_diffrn_orient_matrix_UB_22      -0.1369439000
_diffrn_orient_matrix_UB_23      0.0037533000
_diffrn_orient_matrix_UB_31      0.1868149000
_diffrn_orient_matrix_UB_32      -0.0401809000
_diffrn_orient_matrix_UB_33      0.0016338000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3689
_reflns_number_total             4139
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.2871
_refine_diff_density_min         -0.4675
_refine_diff_density_rms         0.0738
_refine_ls_d_res_high            0.7965
_refine_ls_d_res_low             11.2281
_refine_ls_goodness_of_fit_ref   1.0332
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    49
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4139
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.0237
_refine_ls_shift/su_max          -0.0010
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1184P)²+0.2107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1736
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
C9A \\sim C8A \\sim C8B \\sim C9B \\sim C5A \\sim C6A \\sim C6B \\sim C5B:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
3. Others
 Sof(H7b)=Sof(C9B)=Sof(H9B)=Sof(C8B)=Sof(H8B)=Sof(C5A)=Sof(H5A)=Sof(C6A)=
 Sof(H6A)=1-FVAR(1)
 Sof(H7a)=Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(C9A)=Sof(H9A)=Sof(C8A)=
 Sof(H8A)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C11(H11), C22(H22), C21(H21), C15(H15), C19(H19), C13(H13),
 C12(H12), C14(H14), C7(H7b), C7(H7a), C9B(H9B), C8B(H8B), C5B(H5B), C6B(H6B),
 C9A(H9A), C8A(H8A), C5A(H5A), C6A(H6A)
4.b Idealised Me refined as rotating group:
 C23(H23a,H23b,H23c), C16(H16a,H16b,H16c)
4.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
S1 S 0.53747(5) 0.24767(4) 0.57353(4) 0.04392(19) Uani 1.000000 . . . .
O2 O 0.57265(17) 0.11594(13) 0.59865(14) 0.0539(4) Uani 1.000000 . . . .
O3 O 0.67286(16) 0.29595(15) 0.51159(14) 0.0561(4) Uani 1.000000 . . . .
O1 O 0.48853(19) 0.07452(15) 0.83495(15) 0.0601(4) Uani 1.000000 . . . .
H1 H 0.541(2) 0.061(2) 0.7675(4) 0.0901(6) Uiso 1.000000 GR . . .
N1 N 0.3229(2) 0.37121(16) 0.88347(14) 0.0480(4) Uani 1.000000 . . . .
N3 N 0.4650(2) 0.33150(15) 0.69153(15) 0.0476(4) Uani 1.000000 . . . .
N2 N 0.2439(2) 0.31172(18) 0.98375(16) 0.0555(4) Uani 1.000000 . . . .
C17 C 0.3767(2) 0.28404(16) 0.49003(16) 0.0421(4) Uani 1.000000 . . . .
C10 C 0.2245(2) 0.13530(17) 0.76038(17) 0.0434(4) Uani 1.000000 . . . .
C1 C 0.3865(2) 0.29486(18) 0.79039(17) 0.0436(4) Uani 1.000000 . . . .
C4 C 0.3321(2) 0.49586(19) 0.89872(18) 0.0477(4) Uani 1.000000 . . . .
C2 C 0.3453(2) 0.16933(18) 0.83033(18) 0.0464(4) Uani 1.000000 . . . .
C18 C 0.3095(3) 0.40716(19) 0.4661(2) 0.0521(5) Uani 1.000000 . . . .
H18 H 0.3493(3) 0.46960(19) 0.4935(2) 0.0625(6) Uiso 1.000000 R . . .
C20 C 0.1215(2) 0.3442(2) 0.35817(19) 0.0522(5) Uani 1.000000 . . . .
C11 C 0.0889(2) 0.22571(19) 0.7366(2) 0.0504(5) Uani 1.000000 . . . .
H11 H 0.0763(2) 0.30711(19) 0.7590(2) 0.0605(5) Uiso 1.000000 R . . .
C22 C 0.3195(3) 0.18993(18) 0.44823(18) 0.0482(4) Uani 1.000000 . . . .
H22 H 0.3652(3) 0.10729(18) 0.46429(18) 0.0578(5) Uiso 1.000000 R . . .
C3 C 0.2591(3) 0.1993(2) 0.95661(19) 0.0532(5) Uani 1.000000 . . . .
C21 C 0.1932(3) 0.2217(2) 0.38216(19) 0.0531(5) Uani 1.000000 . . . .
H21 H 0.1553(3) 0.1591(2) 0.35310(19) 0.0637(6) Uiso 1.000000 R . . .
C15 C 0.2425(3) 0.0152(2) 0.7260(2) 0.0552(5) Uani 1.000000 . . . .
H15 H 0.3325(3) -0.0461(2) 0.7415(2) 0.0663(6) Uiso 1.000000 R . . .
C19 C 0.1829(3) 0.4360(2) 0.4011(2) 0.0571(5) Uani 1.000000 . . . .
H19 H 0.1372(3) 0.5187(2) 0.3855(2) 0.0685(6) Uiso 1.000000 R . . .
C13 C -0.0088(3) 0.0750(2) 0.6461(2) 0.0604(5) Uani 1.000000 . . . .
H13 H -0.0874(3) 0.0543(2) 0.6085(2) 0.0725(7) Uiso 1.000000 R . . .
C12 C -0.0272(3) 0.1951(2) 0.6798(2) 0.0573(5) Uani 1.000000 . . . .
H12 H -0.1179(3) 0.2558(2) 0.6645(2) 0.0688(6) Uiso 1.000000 R . . .
C14 C 0.1257(3) -0.0144(2) 0.6678(2) 0.0637(6) Uani 1.000000 . . . .
H14 H 0.1389(3) -0.0953(2) 0.6436(2) 0.0765(7) Uiso 1.000000 R . . .
C23 C -0.0180(3) 0.3774(3) 0.2887(2) 0.0696(7) Uani 1.000000 . . . .
H23a H 0.0238(6) 0.359(2) 0.2062(4) 0.1044(10) Uiso 1.000000 GR . . .
H23b H -0.0988(14) 0.3303(16) 0.3189(14) 0.1044(10) Uiso 1.000000 GR . . .
H23c H -0.0683(19) 0.4643(5) 0.2967(17) 0.1044(10) Uiso 1.000000 GR . . .
C7 C 0.3542(3) 0.7357(2) 0.9371(3) 0.0710(6) Uani 1.000000 . . . .
H7b H 0.3602(3) 0.8164(2) 0.9494(3) 0.0852(8) Uiso 0.45(2) R . P 2
H7a H 0.3637(3) 0.8147(2) 0.9526(3) 0.0852(8) Uiso 0.55(2) R . P 1
C16 C 0.1948(4) 0.1079(3) 1.0409(2) 0.0726(7) Uani 1.000000 . . . .
H16a H 0.144(3) 0.1470(6) 1.1156(7) 0.1089(10) Uiso 1.000000 GR . . .
H16b H 0.114(2) 0.0782(16) 1.0084(9) 0.1089(10) Uiso 1.000000 GR . . .
H16c H 0.2843(6) 0.0397(10) 1.0530(16) 0.1089(10) Uiso 1.000000 GR . . .
C9B C 0.400(2) 0.5664(9) 0.8086(10) 0.063(2) Uani 0.45(2) . U P 2
H9B H 0.439(2) 0.5339(9) 0.7328(10) 0.075(3) Uiso 0.45(2) R . P 2
C8B C 0.410(2) 0.6851(13) 0.8309(14) 0.071(3) Uani 0.45(2) . U P 2
H8B H 0.457(2) 0.7309(13) 0.7695(14) 0.086(4) Uiso 0.45(2) R . P 2
C5B C 0.2172(13) 0.5673(7) 0.9843(9) 0.0624(18) Uani 0.55(2) . U P 1
H5B H 0.1332(13) 0.5352(7) 1.0295(9) 0.075(2) Uiso 0.55(2) R . P 1
C6B C 0.2279(14) 0.6858(7) 1.0019(9) 0.071(2) Uani 0.55(2) . U P 1
H6B H 0.1491(14) 0.7342(7) 1.0585(9) 0.085(3) Uiso 0.55(2) R . P 1
C9A C 0.4570(12) 0.5431(10) 0.8317(9) 0.061(2) Uani 0.55(2) . U P 1
H9A H 0.5354(12) 0.4942(10) 0.7752(9) 0.073(2) Uiso 0.55(2) R . P 1
C8A C 0.4653(15) 0.6642(11) 0.8489(11) 0.068(2) Uani 0.55(2) . U P 1
H8A H 0.5459(15) 0.6976(11) 0.8009(11) 0.082(3) Uiso 0.55(2) R . P 1
C5A C 0.2734(17) 0.5480(12) 1.0105(10) 0.064(2) Uani 0.45(2) . U P 2
H5A H 0.2250(17) 0.5034(12) 1.0725(10) 0.076(3) Uiso 0.45(2) R . P 2
C6A C 0.2874(18) 0.6677(13) 1.0290(11) 0.074(3) Uani 0.45(2) . U P 2
H6A H 0.2511(18) 0.7019(13) 1.1043(11) 0.089(3) Uiso 0.45(2) R . P 2


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 1.4457(15) . ?
S1 O3 1.4329(14) . ?
S1 N3 1.6222(17) . ?
S1 C17 1.7574(19) . ?
O1 H1 0.8200 . ?
O1 C2 1.412(2) . ?
N1 N2 1.428(2) . ?
N1 C1 1.348(2) . ?
N1 C4 1.427(3) . ?
N3 C1 1.298(3) . ?
N2 C3 1.275(3) . ?
C17 C18 1.384(3) . ?
C17 C22 1.390(3) . ?
C10 C2 1.528(3) . ?
C10 C11 1.392(3) . ?
C10 C15 1.379(3) . ?
C1 C2 1.541(3) . ?
C4 C9B 1.383(11) . ?
C4 C5B 1.382(8) . ?
C4 C9A 1.379(8) . ?
C4 C5A 1.389(10) . ?
C2 C3 1.510(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(3) . ?
C20 C21 1.387(3) . ?
C20 C19 1.396(3) . ?
C20 C23 1.503(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.385(3) . ?
C3 C16 1.487(3) . ?
C21 H21 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.392(3) . ?
C19 H19 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.375(3) . ?
C13 C14 1.373(3) . ?
C12 H12 0.9300 . ?
C14 H14 0.9300 . ?
C23 H23a 0.9600 . ?
C23 H23b 0.9600 . ?
C23 H23c 0.9600 . ?
C7 H7b 0.9300 . ?
C7 H7a 0.9300 . ?
C7 C8B 1.324(16) . ?
C7 C6B 1.393(10) . ?
C7 C8A 1.387(12) . ?
C7 C6A 1.374(13) . ?
C16 H16a 0.9600 . ?
C16 H16b 0.9600 . ?
C16 H16c 0.9600 . ?
C9B H9B 0.9300 . ?
C9B C8B 1.380(17) . ?
C8B H8B 0.9300 . ?
C5B H5B 0.9300 . ?
C5B C6B 1.369(11) . ?
C6B H6B 0.9300 . ?
C9A H9A 0.9300 . ?
C9A C8A 1.390(13) . ?
C8A H8A 0.9300 . ?
C5A H5A 0.9300 . ?
C5A C6A 1.393(14) . ?
C6A H6A 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
O3 S1 O2 116.24(9) . . ?
N3 S1 O2 113.55(9) . . ?
N3 S1 O3 105.49(9) . . ?
C17 S1 O2 108.55(9) . . ?
C17 S1 O3 108.48(9) . . ?
C17 S1 N3 103.72(8) . . ?
C2 O1 H1 109.5 . . ?
C1 N1 N2 112.65(16) . . ?
C4 N1 N2 116.83(16) . . ?
C4 N1 C1 130.37(17) . . ?
C1 N3 S1 124.85(15) . . ?
C3 N2 N1 107.78(17) . . ?
C18 C17 S1 118.98(15) . . ?
C22 C17 S1 120.11(15) . . ?
C22 C17 C18 120.91(18) . . ?
C11 C10 C2 119.44(17) . . ?
C15 C10 C2 121.17(18) . . ?
C15 C10 C11 119.30(18) . . ?
N3 C1 N1 121.83(18) . . ?
C2 C1 N1 106.09(16) . . ?
C2 C1 N3 132.08(18) . . ?
C9B C4 N1 123.3(5) . . ?
C5B C4 N1 119.0(4) . . ?
C5B C4 C9B 112.6(5) . . ?
C9A C4 N1 120.5(4) . . ?
C9A C4 C9B 24.6(3) . . ?
C9A C4 C5B 120.4(6) . . ?
C5A C4 N1 118.3(5) . . ?
C5A C4 C9B 118.3(7) . . ?
C5A C4 C5B 24.9(3) . . ?
C5A C4 C9A 114.4(5) . . ?
C10 C2 O1 113.89(17) . . ?
C1 C2 O1 112.23(16) . . ?
C1 C2 C10 112.62(15) . . ?
C3 C2 O1 107.97(16) . . ?
C3 C2 C10 109.09(16) . . ?
C3 C2 C1 99.99(16) . . ?
H18 C18 C17 120.44(12) . . ?
C19 C18 C17 119.12(19) . . ?
C19 C18 H18 120.44(12) . . ?
C19 C20 C21 117.78(19) . . ?
C23 C20 C21 121.3(2) . . ?
C23 C20 C19 121.0(2) . . ?
H11 C11 C10 119.85(11) . . ?
C12 C11 C10 120.30(19) . . ?
C12 C11 H11 119.85(13) . . ?
H22 C22 C17 120.66(11) . . ?
C21 C22 C17 118.68(18) . . ?
C21 C22 H22 120.66(12) . . ?
C2 C3 N2 113.41(19) . . ?
C16 C3 N2 123.0(2) . . ?
C16 C3 C2 123.6(2) . . ?
C22 C21 C20 121.82(19) . . ?
H21 C21 C20 119.09(13) . . ?
H21 C21 C22 119.09(12) . . ?
H15 C15 C10 120.04(12) . . ?
C14 C15 C10 119.9(2) . . ?
C14 C15 H15 120.04(14) . . ?
C20 C19 C18 121.68(19) . . ?
H19 C19 C18 119.16(12) . . ?
H19 C19 C20 119.16(13) . . ?
C12 C13 H13 120.01(13) . . ?
C14 C13 H13 120.01(14) . . ?
C14 C13 C12 120.0(2) . . ?
C13 C12 C11 120.1(2) . . ?
H12 C12 C11 119.96(13) . . ?
H12 C12 C13 119.96(13) . . ?
C13 C14 C15 120.4(2) . . ?
H14 C14 C15 119.80(14) . . ?
H14 C14 C13 119.80(14) . . ?
H23a C23 C20 109.5 . . ?
H23b C23 C20 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C20 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
H7a C7 H7b 3.2 . . ?
C8B C7 H7b 120.3(7) . . ?
C8B C7 H7a 121.9(7) . . ?
C6B C7 H7b 121.0(3) . . ?
C6B C7 H7a 120.9(4) . . ?
C6B C7 C8B 112.2(7) . . ?
C8A C7 H7b 120.7(5) . . ?
C8A C7 H7a 120.9(5) . . ?
C8A C7 C8B 22.9(5) . . ?
C8A C7 C6B 118.2(6) . . ?
C6A C7 H7b 120.3(4) . . ?
C6A C7 H7a 118.7(4) . . ?
C6A C7 C8B 119.3(8) . . ?
C6A C7 C6B 26.1(4) . . ?
C6A C7 C8A 113.9(6) . . ?
H16a C16 C3 109.5 . . ?
H16b C16 C3 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C3 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H9B C9B C4 119.9(4) . . ?
C8B C9B C4 120.1(10) . . ?
C8B C9B H9B 119.9(8) . . ?
C9B C8B C7 122.0(12) . . ?
H8B C8B C7 119.0(7) . . ?
H8B C8B C9B 119.0(8) . . ?
H5B C5B C4 120.3(4) . . ?
C6B C5B C4 119.5(7) . . ?
C6B C5B H5B 120.3(5) . . ?
C5B C6B C7 121.6(6) . . ?
H6B C6B C7 119.2(3) . . ?
H6B C6B C5B 119.2(5) . . ?
H9A C9A C4 120.2(4) . . ?
C8A C9A C4 119.7(7) . . ?
C8A C9A H9A 120.2(6) . . ?
C9A C8A C7 120.5(9) . . ?
H8A C8A C7 119.7(5) . . ?
H8A C8A C9A 119.7(6) . . ?
H5A C5A C4 120.3(5) . . ?
C6A C5A C4 119.5(9) . . ?
C6A C5A H5A 120.3(6) . . ?
C5A C6A C7 120.7(8) . . ?
H6A C6A C7 119.7(4) . . ?
H6A C6A C5A 119.7(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N3 C1 N1 -176.93(15) . . . . ?
S1 N3 C1 C2 3.3(2) . . . . ?
S1 C17 C18 C19 -179.70(17) . . . . ?
S1 C17 C22 C21 -179.68(16) . . . . ?
O1 C2 C10 C11 -172.05(17) . . . . ?
O1 C2 C10 C15 11.5(2) . . . . ?
O1 C2 C1 N1 -116.16(17) . . . . ?
O1 C2 C1 N3 63.6(2) . . . . ?
O1 C2 C3 N2 120.31(18) . . . . ?
O1 C2 C3 C16 -60.9(2) . . . . ?
N1 N2 C3 C2 -2.59(17) . . . . ?
N1 N2 C3 C16 178.56(18) . . . . ?
N1 C1 C2 C10 113.73(15) . . . . ?
N1 C1 C2 C3 -1.94(15) . . . . ?
N1 C4 C9B C8B -177.8(6) . . . . ?
N1 C4 C5B C6B 178.1(5) . . . . ?
N1 C4 C9A C8A -179.1(5) . . . . ?
N1 C4 C5A C6A 177.3(6) . . . . ?
N3 C1 C2 C10 -66.5(2) . . . . ?
N3 C1 C2 C3 177.8(2) . . . . ?
N2 C3 C2 C10 -115.45(18) . . . . ?
N2 C3 C2 C1 2.86(19) . . . . ?
C17 C18 C19 C20 -0.5(2) . . . . ?
C17 C22 C21 C20 -0.8(2) . . . . ?
C10 C2 C3 C16 63.4(2) . . . . ?
C10 C11 C12 C13 -0.3(3) . . . . ?
C10 C15 C14 C13 -1.0(3) . . . . ?
C1 C2 C3 C16 -178.31(17) . . . . ?
C4 C9B C8B C7 -0.6(17) . . . . ?
C4 C5B C6B C7 -1.3(12) . . . . ?
C4 C9A C8A C7 3.4(13) . . . . ?
C4 C5A C6A C7 1.9(16) . . . . ?
C18 C19 C20 C21 -0.5(3) . . . . ?
C18 C19 C20 C23 179.3(2) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C15 C14 C13 C12 1.2(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.309
_oxdiff_exptl_absorpt_empirical_full_min 0.260
loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C9B C8B 0.0400
C9B C9A 0.0400
C9B C8A 0.0400
C8B C9A 0.0400
C8B C8A 0.0400
C5B C6B 0.0400
C5B C5A 0.0400
C5B C6A 0.0400
C6B C5A 0.0400
C6B C6A 0.0400
C9A C8A 0.0400
C5A C6A 0.0400

####################################################################### 
# 
# 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_5a
_database_code_depnum_ccdc_archive 'CCDC 2357783'
loop_
_audit_author_name
_audit_author_address
'S. Peruncheralathan'
;NISER Bhubaneswar
India
;
_audit_update_record             
;
2024-05-24 deposited with the CCDC.	2024-07-16 downloaded from the CCDC.
;
_audit_creation_date             2024-05-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H23 N3 O4 S'
_chemical_formula_sum            'C25 H23 N3 O4 S'
_chemical_formula_weight         461.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.6412(4)
_cell_length_b                   10.7301(2)
_cell_length_c                   16.2702(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.061(3)
_cell_angle_gamma                90
_cell_volume                     2337.25(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14432
_cell_measurement_temperature    259(8)
_cell_measurement_theta_max      78.0700
_cell_measurement_theta_min      3.8580
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.339
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             968
_exptl_crystal_recrystallization_method 'Slow diffussion method'
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19303
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.274
_diffrn_reflns_theta_min         3.881
_diffrn_ambient_temperature      259(8)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -26.00   0.50    0.47    --  -38.50 -60.00 -14.00  150
  2  ω    -51.00  24.00   0.50    0.47    --  -38.50  60.00 125.00  150
  3  ω     37.00 112.00   0.50    0.47    --   49.56  60.00 125.00  150
  4  ω    -13.00  62.00   0.50    0.47    --   49.56 -60.00 -14.00  150
  5  ω     95.00 170.00   0.50    1.91    --  107.46  60.00 125.00  150
  6  ω     45.00 120.00   0.50    1.91    --  107.46 -60.00 -14.00  150
  7  ω    -42.00  28.00   0.50    0.47    --  -38.50  37.00 -90.00  140
  8  ω     28.00  99.00   0.50    0.47    --   49.56-125.00 -30.00  142
  9  ω     28.00  99.00   0.50    0.47    --   49.56-125.00-150.00  142
 10  ω     45.00 121.00   0.50    1.91    --  107.46 -61.00-180.00  152
 11  ω     43.00 108.00   0.50    1.91    --  107.46 -45.00  60.00  130
 12  ω    110.00 167.00   0.50    1.91    --  107.46  77.00 -30.00  114
 13  ω     53.00  95.00   0.50    1.91    --  107.46 -94.00 120.00   84
 14  ω     45.00 111.00   0.50    1.91    --  107.46 -30.00 -90.00  132
 15  ω     46.00 110.00   0.50    1.91    --  107.46 -61.00-120.00  128
 16  ω     40.00 106.00   0.50    1.91    --  107.46 -94.00   0.00  132
 17  ω    100.00 165.00   0.50    1.91    --  107.46 125.00  60.00  130
 18  ω    103.00 169.00   0.50    1.91    --  107.46  77.00 -90.00  132
 19  ω     45.00  70.00   0.50    1.91    --  107.46 -94.00-180.00   50
 20  ω    104.00 166.00   0.50    1.91    --  107.46  77.00  30.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4496
_reflns_number_total             4885
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4885
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.052
_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)+(0.0729P)²+0.3543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1217
_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 Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C24(H24), C2(H2), C3(H3), C28(H28), C17(H17), C15(H15),
 C16(H16), C13(H13), C27(H27), C25(H25), C26(H26), C14(H14)
2.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
S7 S 0.17778(3) 0.50092(3) 0.38278(2) 0.04807(13) Uani 1 1 d . . . . .
O29 O 0.23716(7) 0.75671(9) 0.30774(6) 0.0491(2) Uani 1 1 d . . . . .
O8 O 0.24906(9) 0.47324(11) 0.33155(7) 0.0621(3) Uani 1 1 d . . . . .
O9 O 0.08263(9) 0.54907(11) 0.34267(8) 0.0674(3) Uani 1 1 d . . . . .
N18 N 0.30656(10) 0.76719(11) 0.52159(7) 0.0517(3) Uani 1 1 d . . . . .
O31 O 0.14164(9) 0.86741(13) 0.37803(8) 0.0745(3) Uani 1 1 d . . . . .
N22 N 0.35247(10) 0.87746(12) 0.49879(8) 0.0586(3) Uani 1 1 d . . . . .
N10 N 0.22365(9) 0.59092(11) 0.46160(7) 0.0500(3) Uani 1 1 d . . . . .
C20 C 0.31233(10) 0.74964(12) 0.38168(8) 0.0461(3) Uani 1 1 d . . . . .
C21 C 0.34984(11) 0.87345(13) 0.42007(9) 0.0539(3) Uani 1 1 d . . . . .
C23 C 0.40180(10) 0.68216(13) 0.35862(9) 0.0500(3) Uani 1 1 d . . . . .
C19 C 0.27395(10) 0.69121(12) 0.45558(8) 0.0452(3) Uani 1 1 d . . . . .
C4 C 0.12555(13) 0.15159(14) 0.52634(10) 0.0584(4) Uani 1 1 d . . . . .
C12 C 0.29130(11) 0.76049(13) 0.60570(9) 0.0523(3) Uani 1 1 d . . . . .
C1 C 0.15743(10) 0.36486(12) 0.43798(8) 0.0469(3) Uani 1 1 d . . . . .
C6 C 0.22776(12) 0.27097(15) 0.44997(10) 0.0596(4) Uani 1 1 d . . . . .
H6 H 0.286038 0.278583 0.428649 0.072 Uiso 1 1 calc R U . . .
C30 C 0.15197(11) 0.81883(14) 0.31428(10) 0.0549(3) Uani 1 1 d . . . . .
C5 C 0.21089(14) 0.16550(16) 0.49392(11) 0.0664(4) Uani 1 1 d . . . . .
H5 H 0.258440 0.102315 0.501778 0.080 Uiso 1 1 calc R U . . .
C24 C 0.41445(13) 0.67959(17) 0.27662(11) 0.0650(4) Uani 1 1 d . . . . .
H24 H 0.365609 0.713222 0.234707 0.078 Uiso 1 1 calc R U . . .
C2 C 0.07083(12) 0.35165(15) 0.46878(12) 0.0645(4) Uani 1 1 d . . . . .
H2 H 0.022461 0.413835 0.459676 0.077 Uiso 1 1 calc R U . . .
C3 C 0.05580(13) 0.24592(16) 0.51323(13) 0.0689(4) Uani 1 1 d . . . . .
H3 H -0.002401 0.238312 0.534663 0.083 Uiso 1 1 calc R U . . .
C28 C 0.47577(12) 0.63304(18) 0.42025(11) 0.0671(4) Uani 1 1 d . . . . .
H28 H 0.468719 0.635089 0.475963 0.081 Uiso 1 1 calc R U . . .
C32 C 0.07931(12) 0.81377(18) 0.23380(12) 0.0694(4) Uani 1 1 d . . . . .
H32A H 0.097183 0.874434 0.195873 0.104 Uiso 1 1 calc R U . . .
H32B H 0.013534 0.831501 0.243611 0.104 Uiso 1 1 calc R U . . .
H32C H 0.080190 0.732115 0.209841 0.104 Uiso 1 1 calc R U . . .
C17 C 0.35019(14) 0.83392(19) 0.66540(10) 0.0700(4) Uani 1 1 d . . . . .
H17 H 0.398752 0.885377 0.650425 0.084 Uiso 1 1 calc R U . . .
C33 C 0.38723(17) 0.97648(17) 0.37338(12) 0.0747(5) Uani 1 1 d . . . . .
H33A H 0.333297 1.008767 0.332167 0.112 Uiso 1 1 calc R U . . .
H33B H 0.438816 0.945591 0.346107 0.112 Uiso 1 1 calc R U . . .
H33C H 0.413739 1.041640 0.411684 0.112 Uiso 1 1 calc R U . . .
C15 C 0.26524(19) 0.7565(2) 0.76978(11) 0.0858(7) Uani 1 1 d . . . . .
H15 H 0.256704 0.754700 0.825126 0.103 Uiso 1 1 calc R U . . .
C16 C 0.33672(18) 0.8307(2) 0.74726(11) 0.0847(6) Uani 1 1 d . . . . .
H16 H 0.376833 0.879556 0.787455 0.102 Uiso 1 1 calc R U . . .
C13 C 0.21837(16) 0.68549(18) 0.62761(11) 0.0731(5) Uani 1 1 d . . . . .
H13 H 0.178197 0.636341 0.587619 0.088 Uiso 1 1 calc R U . . .
C27 C 0.56082(13) 0.5805(2) 0.39885(15) 0.0802(5) Uani 1 1 d . . . . .
H27 H 0.610219 0.547108 0.440409 0.096 Uiso 1 1 calc R U . . .
C11 C 0.11006(18) 0.03721(19) 0.57634(13) 0.0817(6) Uani 1 1 d . . . . .
H11A H 0.115993 -0.036066 0.543793 0.122 Uiso 1 1 calc R U . . .
H11B H 0.044728 0.039898 0.590082 0.122 Uiso 1 1 calc R U . . .
H11C H 0.159611 0.035061 0.626936 0.122 Uiso 1 1 calc R U . . .
C25 C 0.49937(16) 0.6273(2) 0.25629(14) 0.0825(6) Uani 1 1 d . . . . .
H25 H 0.507166 0.625757 0.200753 0.099 Uiso 1 1 calc R U . . .
C26 C 0.57218(14) 0.57767(19) 0.31752(16) 0.0817(6) Uani 1 1 d . . . . .
H26 H 0.629023 0.542265 0.303547 0.098 Uiso 1 1 calc R U . . .
C14 C 0.20579(19) 0.6845(2) 0.71046(13) 0.0890(6) Uani 1 1 d . . . . .
H14 H 0.156621 0.634452 0.725843 0.107 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S7 O8 1.4281(11) . ?
S7 O9 1.4326(12) . ?
S7 N10 1.6311(12) . ?
S7 C1 1.7637(14) . ?
O29 C20 1.4252(16) . ?
O29 C30 1.3614(17) . ?
N18 N22 1.4209(17) . ?
N18 C19 1.3539(17) . ?
N18 C12 1.4249(18) . ?
O31 C30 1.1930(19) . ?
N22 C21 1.2751(19) . ?
N10 C19 1.2900(17) . ?
C20 C21 1.5146(19) . ?
C20 C23 1.5265(19) . ?
C20 C19 1.5344(18) . ?
C21 C33 1.486(2) . ?
C23 C24 1.378(2) . ?
C23 C28 1.383(2) . ?
C4 C5 1.375(2) . ?
C4 C3 1.378(2) . ?
C4 C11 1.509(2) . ?
C12 C17 1.382(2) . ?
C12 C13 1.379(2) . ?
C1 C6 1.379(2) . ?
C1 C2 1.376(2) . ?
C6 H6 0.9300 . ?
C6 C5 1.381(2) . ?
C30 C32 1.484(2) . ?
C5 H5 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.383(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(2) . ?
C3 H3 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.393(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C16 1.379(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.362(3) . ?
C15 C14 1.374(3) . ?
C16 H16 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.391(2) . ?
C27 H27 0.9300 . ?
C27 C26 1.362(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C26 1.372(3) . ?
C26 H26 0.9300 . ?
C14 H14 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
O8 S7 O9 117.89(7) . . ?
O8 S7 N10 112.36(7) . . ?
O8 S7 C1 108.44(7) . . ?
O9 S7 N10 108.79(7) . . ?
O9 S7 C1 108.25(7) . . ?
N10 S7 C1 99.44(6) . . ?
C30 O29 C20 116.54(11) . . ?
N22 N18 C12 116.47(11) . . ?
C19 N18 N22 112.86(11) . . ?
C19 N18 C12 130.18(12) . . ?
C21 N22 N18 107.78(12) . . ?
C19 N10 S7 124.31(10) . . ?
O29 C20 C21 115.65(11) . . ?
O29 C20 C23 107.31(11) . . ?
O29 C20 C19 112.63(10) . . ?
C21 C20 C23 107.14(11) . . ?
C21 C20 C19 100.04(10) . . ?
C23 C20 C19 114.07(11) . . ?
N22 C21 C20 112.71(12) . . ?
N22 C21 C33 122.83(14) . . ?
C33 C21 C20 124.30(13) . . ?
C24 C23 C20 120.13(13) . . ?
C24 C23 C28 119.00(15) . . ?
C28 C23 C20 120.59(13) . . ?
N18 C19 C20 105.43(11) . . ?
N10 C19 N18 122.74(12) . . ?
N10 C19 C20 131.82(12) . . ?
C5 C4 C3 118.11(15) . . ?
C5 C4 C11 120.75(17) . . ?
C3 C4 C11 121.13(17) . . ?
C17 C12 N18 118.28(15) . . ?
C13 C12 N18 121.56(14) . . ?
C13 C12 C17 120.14(15) . . ?
C6 C1 S7 120.24(11) . . ?
C2 C1 S7 120.04(11) . . ?
C2 C1 C6 119.72(14) . . ?
C1 C6 H6 120.3 . . ?
C1 C6 C5 119.43(15) . . ?
C5 C6 H6 120.3 . . ?
O29 C30 C32 110.41(14) . . ?
O31 C30 O29 121.79(14) . . ?
O31 C30 C32 127.79(15) . . ?
C4 C5 C6 121.66(15) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.39(18) . . ?
C25 C24 H24 119.8 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 119.94(15) . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 121.13(15) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C23 C28 H28 120.0 . . ?
C23 C28 C27 119.98(17) . . ?
C27 C28 H28 120.0 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C12 C17 H17 120.1 . . ?
C16 C17 C12 119.8(2) . . ?
C16 C17 H17 120.1 . . ?
C21 C33 H33A 109.5 . . ?
C21 C33 H33B 109.5 . . ?
C21 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C14 119.76(18) . . ?
C14 C15 H15 120.1 . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.6(2) . . ?
C15 C16 H16 119.7 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 118.97(19) . . ?
C14 C13 H13 120.5 . . ?
C28 C27 H27 119.8 . . ?
C26 C27 C28 120.50(19) . . ?
C26 C27 H27 119.8 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.43(19) . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 119.69(17) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?

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
S7 N10 C19 N18 176.50(11) . . . . ?
S7 N10 C19 C20 -5.5(2) . . . . ?
S7 C1 C6 C5 179.50(13) . . . . ?
S7 C1 C2 C3 -178.90(14) . . . . ?
O29 C20 C21 N22 131.96(14) . . . . ?
O29 C20 C21 C33 -52.5(2) . . . . ?
O29 C20 C23 C24 22.65(18) . . . . ?
O29 C20 C23 C28 -163.38(13) . . . . ?
O29 C20 C19 N18 -133.19(12) . . . . ?
O29 C20 C19 N10 48.58(19) . . . . ?
O8 S7 N10 C19 47.42(14) . . . . ?
O8 S7 C1 C6 21.64(14) . . . . ?
O8 S7 C1 C2 -157.90(13) . . . . ?
O9 S7 N10 C19 -84.99(13) . . . . ?
O9 S7 C1 C6 150.64(13) . . . . ?
O9 S7 C1 C2 -28.91(15) . . . . ?
N18 N22 C21 C20 -7.24(18) . . . . ?
N18 N22 C21 C33 177.16(16) . . . . ?
N18 C12 C17 C16 179.35(16) . . . . ?
N18 C12 C13 C14 -178.87(17) . . . . ?
N22 N18 C19 N10 -174.74(13) . . . . ?
N22 N18 C19 C20 6.82(15) . . . . ?
N22 N18 C12 C17 -22.50(19) . . . . ?
N22 N18 C12 C13 155.93(15) . . . . ?
N10 S7 C1 C6 -95.87(13) . . . . ?
N10 S7 C1 C2 84.58(14) . . . . ?
C20 O29 C30 O31 1.7(2) . . . . ?
C20 O29 C30 C32 -177.55(12) . . . . ?
C20 C23 C24 C25 174.82(16) . . . . ?
C20 C23 C28 C27 -174.89(16) . . . . ?
C21 C20 C23 C24 -102.13(16) . . . . ?
C21 C20 C23 C28 71.83(17) . . . . ?
C21 C20 C19 N18 -9.82(13) . . . . ?
C21 C20 C19 N10 171.95(15) . . . . ?
C23 C20 C21 N22 -108.48(15) . . . . ?
C23 C20 C21 C33 67.05(19) . . . . ?
C23 C20 C19 N18 104.19(13) . . . . ?
C23 C20 C19 N10 -74.05(19) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C23 C28 C27 C26 0.4(3) . . . . ?
C19 N18 N22 C21 0.01(18) . . . . ?
C19 N18 C12 C17 166.19(15) . . . . ?
C19 N18 C12 C13 -15.4(2) . . . . ?
C19 C20 C21 N22 10.73(16) . . . . ?
C19 C20 C21 C33 -173.74(16) . . . . ?
C19 C20 C23 C24 148.14(14) . . . . ?
C19 C20 C23 C28 -37.89(19) . . . . ?
C12 N18 N22 C21 -172.79(13) . . . . ?
C12 N18 C19 N10 -3.2(2) . . . . ?
C12 N18 C19 C20 178.38(13) . . . . ?
C12 C17 C16 C15 -0.6(3) . . . . ?
C12 C13 C14 C15 -0.3(3) . . . . ?
C1 S7 N10 C19 161.94(12) . . . . ?
C1 C6 C5 C4 -0.1(3) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C6 C1 C2 C3 1.6(3) . . . . ?
C30 O29 C20 C21 -57.85(15) . . . . ?
C30 O29 C20 C23 -177.32(11) . . . . ?
C30 O29 C20 C19 56.33(15) . . . . ?
C5 C4 C3 C2 0.0(3) . . . . ?
C24 C23 C28 C27 -0.9(3) . . . . ?
C24 C25 C26 C27 -0.3(3) . . . . ?
C2 C1 C6 C5 -1.0(2) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C28 C23 C24 C25 0.8(3) . . . . ?
C28 C27 C26 C25 0.2(3) . . . . ?
C17 C12 C13 C14 -0.5(3) . . . . ?
C16 C15 C14 C13 0.6(3) . . . . ?
C13 C12 C17 C16 0.9(3) . . . . ?
C11 C4 C5 C6 -178.19(17) . . . . ?
C11 C4 C3 C2 178.80(18) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_12b
_database_code_depnum_ccdc_archive 'CCDC 2357782'
loop_
_audit_author_name
_audit_author_address
'S. Peruncheralathan'
;NISER Bhubaneswar
India
;
_audit_update_record             
;
2024-05-24 deposited with the CCDC.	2024-07-16 downloaded from the CCDC.
;
_audit_creation_date             2024-05-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C19 H16 N2 O3'
_chemical_formula_sum            'C19 H16 N2 O3'
_chemical_formula_weight         320.350
_chemical_oxdiff_formula         'C H N O'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   12.3207(4)
_cell_length_b                   5.5406(2)
_cell_length_c                   22.9882(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.284(4)
_cell_angle_gamma                90
_cell_volume                     1513.76(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12383
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      30.6150
_cell_measurement_theta_min      3.7800
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       needle
_exptl_crystal_F_000             672.453
_exptl_crystal_recrystallization_method 'Slow diffusion method'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.9985
_diffrn_reflns_Laue_measured_fraction_max 0.8603
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            25833
_diffrn_reflns_point_group_measured_fraction_full 0.9985
_diffrn_reflns_point_group_measured_fraction_max 0.8603
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         30.34
_diffrn_reflns_theta_min         3.43
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      101(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.8603
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  36.00   0.50   46.20    --    3.35 -94.00  23.00  114
  2  ω    -21.00  29.00   0.50   46.20    --   -3.98 -94.00  23.00  100
  3  ω     -7.00  63.00   0.50   46.20    --   -3.98  37.00-120.00  140
  4  ω     -7.00  63.00   0.50   46.20    --   -3.98  37.00   0.00  140
  5  ω    -15.00  32.00   0.50   46.20    --   -3.98 -99.00 150.00   94
  6  ω    -10.00  18.00   0.50   46.20    --   -3.98 -99.00 -60.00   56
  7  ω    -42.00  18.00   0.50   46.20    --   -3.98 -77.00 120.00  120
  8  ω      2.00  28.00   0.50   46.20    --   -3.98 -99.00-120.00   52
  9  ω    -42.00  18.00   0.50   46.20    --   -3.98 -77.00-150.00  120
 10  ω    -11.00  14.00   0.50   46.20    --   -3.98 -99.00 120.00   50
 11  ω     -7.00  63.00   0.50   46.20    --   -3.98  37.00 120.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0585172000
_diffrn_orient_matrix_UB_12      -0.0229185000
_diffrn_orient_matrix_UB_13      0.0058389000
_diffrn_orient_matrix_UB_21      0.0005157000
_diffrn_orient_matrix_UB_22      -0.0463720000
_diffrn_orient_matrix_UB_23      0.0288337000
_diffrn_orient_matrix_UB_31      -0.0116754000
_diffrn_orient_matrix_UB_32      -0.1171077000
_diffrn_orient_matrix_UB_33      -0.0125624000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                3460
_reflns_number_total             3916
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.4003
_refine_diff_density_min         -0.2081
_refine_diff_density_rms         0.0494
_refine_ls_d_res_high            0.7035
_refine_ls_d_res_low             5.9425
_refine_ls_goodness_of_fit_ref   1.0367
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    28
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3916
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.0367
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²+0.6618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0957
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17a,H17b), C18(H18a,H18b)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C6(H6), C12(H12), C5(H5), C13(H13), C8(H8), C9(H9), C15(H15),
 C14(H14)
2.c Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
O1 O 0.60566(6) 0.44043(13) 0.34609(3) 0.01613(16) Uani 1.000000 .
O3 O 0.52126(6) 0.30665(14) 0.44990(3) 0.01981(17) Uani 1.000000 .
O2 O 0.45916(7) 0.30042(15) 0.27452(4) 0.02520(19) Uani 1.000000 .
N2 N 0.78235(7) 0.59184(16) 0.47767(4) 0.01525(18) Uani 1.000000 .
N1 N 0.70593(7) 0.42856(16) 0.49235(4) 0.01497(18) Uani 1.000000 .
C4 C 0.74273(8) 0.28768(18) 0.54539(4) 0.01428(19) Uani 1.000000 .
C1 C 0.73722(8) 0.68107(18) 0.42500(4) 0.01376(19) Uani 1.000000 .
C11 C 0.79426(8) 0.87175(18) 0.40003(4) 0.01430(19) Uani 1.000000 .
C3 C 0.60461(8) 0.42319(18) 0.44959(4) 0.01462(19) Uani 1.000000 .
C2 C 0.61867(8) 0.59127(18) 0.39889(4) 0.01351(19) Uani 1.000000 .
C16 C 0.76879(8) 0.91429(19) 0.33791(4) 0.0172(2) Uani 1.000000 .
H16 H 0.71554(8) 0.81557(19) 0.31079(4) 0.0206(2) Uiso 1.000000 R
C6 C 0.72543(9) -0.06107(19) 0.60427(5) 0.0171(2) Uani 1.000000 .
H6 H 0.68690(9) -0.20543(19) 0.60886(5) 0.0205(2) Uiso 1.000000 R
C12 C 0.87279(8) 1.0188(2) 0.43960(5) 0.0173(2) Uani 1.000000 .
H12 H 0.89024(8) 0.9905(2) 0.48181(5) 0.0207(2) Uiso 1.000000 R
C7 C 0.81799(9) 0.01006(19) 0.65035(4) 0.0167(2) Uani 1.000000 .
C5 C 0.68799(8) 0.07325(19) 0.55187(5) 0.0160(2) Uani 1.000000 .
H5 H 0.62562(8) 0.01952(19) 0.52069(5) 0.0192(2) Uiso 1.000000 R
C19 C 0.49464(9) 0.44678(19) 0.31311(4) 0.0171(2) Uani 1.000000 .
C13 C 0.92512(9) 1.2057(2) 0.41731(5) 0.0199(2) Uani 1.000000 .
H13 H 0.97837(9) 1.3051(2) 0.44423(5) 0.0239(3) Uiso 1.000000 R
C17 C 0.52705(8) 0.78427(19) 0.38100(5) 0.0167(2) Uani 1.000000 .
H17a H 0.50027(8) 0.83567(19) 0.41607(5) 0.0200(2) Uiso 1.000000 R
H17b H 0.55440(8) 0.92723(19) 0.36324(5) 0.0200(2) Uiso 1.000000 R
C8 C 0.87310(9) 0.2220(2) 0.64210(5) 0.0196(2) Uani 1.000000 .
H8 H 0.93760(9) 0.2717(2) 0.67246(5) 0.0236(3) Uiso 1.000000 R
C9 C 0.83610(9) 0.3619(2) 0.59064(5) 0.0188(2) Uani 1.000000 .
H9 H 0.87409(9) 0.5073(2) 0.58627(5) 0.0226(3) Uiso 1.000000 R
C15 C 0.82195(9) 1.1022(2) 0.31605(5) 0.0197(2) Uani 1.000000 .
H15 H 0.80500(9) 1.1311(2) 0.27388(5) 0.0237(3) Uiso 1.000000 R
C14 C 0.89952(9) 1.2474(2) 0.35545(5) 0.0202(2) Uani 1.000000 .
H14 H 0.93524(9) 1.3756(2) 0.34018(5) 0.0242(3) Uiso 1.000000 R
C18 C 0.43458(8) 0.65295(19) 0.33426(5) 0.0178(2) Uani 1.000000 .
H18a H 0.39927(8) 0.76140(19) 0.30032(5) 0.0214(2) Uiso 1.000000 R
H18b H 0.37571(8) 0.59207(19) 0.35265(5) 0.0214(2) Uiso 1.000000 R
C10 C 0.85555(10) -0.1348(2) 0.70754(5) 0.0233(2) Uani 1.000000 .
H10a H 0.8047(5) -0.1042(13) 0.73309(19) 0.0350(3) Uiso 1.000000 GR
H10b H 0.8542(8) -0.3070(2) 0.69762(5) 0.0350(3) Uiso 1.000000 GR
H10c H 0.9322(3) -0.0875(12) 0.7291(2) 0.0350(3) Uiso 1.000000 GR


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
O1 C2 1.4472(11) . ?
O1 C19 1.3785(12) . ?
O3 C3 1.2148(12) . ?
O2 C19 1.1964(13) . ?
N2 N1 1.4094(11) . ?
N2 C1 1.2903(13) . ?
N1 C4 1.4177(12) . ?
N1 C3 1.3706(12) . ?
C4 C5 1.3934(14) . ?
C4 C9 1.3942(13) . ?
C1 C11 1.4670(14) . ?
C1 C2 1.5096(13) . ?
C11 C16 1.3991(14) . ?
C11 C12 1.4013(14) . ?
C3 C2 1.5370(14) . ?
C2 C17 1.5304(14) . ?
C16 H16 0.9500 . ?
C16 C15 1.3922(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.3932(14) . ?
C6 C5 1.3875(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.3872(15) . ?
C7 C8 1.3940(15) . ?
C7 C10 1.5053(14) . ?
C5 H5 0.9500 . ?
C19 C18 1.5095(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.3925(15) . ?
C17 H17a 0.9900 . ?
C17 H17b 0.9900 . ?
C17 C18 1.5285(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.3872(14) . ?
C9 H9 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.3875(15) . ?
C14 H14 0.9500 . ?
C18 H18a 0.9900 . ?
C18 H18b 0.9900 . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C10 H10c 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
C19 O1 C2 108.72(7) . . ?
C1 N2 N1 108.72(8) . . ?
C4 N1 N2 118.48(8) . . ?
C3 N1 N2 112.44(8) . . ?
C3 N1 C4 129.00(8) . . ?
C5 C4 N1 120.48(9) . . ?
C9 C4 N1 119.55(9) . . ?
C9 C4 C5 119.96(9) . . ?
C11 C1 N2 120.71(9) . . ?
C2 C1 N2 112.29(8) . . ?
C2 C1 C11 126.50(8) . . ?
C16 C11 C1 121.27(9) . . ?
C12 C11 C1 119.01(9) . . ?
C12 C11 C16 119.69(9) . . ?
N1 C3 O3 128.23(9) . . ?
C2 C3 O3 126.23(9) . . ?
C2 C3 N1 105.51(8) . . ?
C1 C2 O1 113.92(8) . . ?
C3 C2 O1 106.04(8) . . ?
C3 C2 C1 100.88(7) . . ?
C17 C2 O1 105.51(7) . . ?
C17 C2 C1 116.38(8) . . ?
C17 C2 C3 113.86(8) . . ?
H16 C16 C11 120.20(6) . . ?
C15 C16 C11 119.61(9) . . ?
C15 C16 H16 120.20(6) . . ?
C7 C6 H6 119.11(6) . . ?
C5 C6 H6 119.11(6) . . ?
C5 C6 C7 121.77(9) . . ?
H12 C12 C11 119.90(6) . . ?
C13 C12 C11 120.20(9) . . ?
C13 C12 H12 119.90(6) . . ?
C8 C7 C6 117.72(9) . . ?
C10 C7 C6 120.99(10) . . ?
C10 C7 C8 121.28(9) . . ?
C6 C5 C4 119.38(9) . . ?
H5 C5 C4 120.31(6) . . ?
H5 C5 C6 120.31(6) . . ?
O2 C19 O1 120.41(10) . . ?
C18 C19 O1 109.98(8) . . ?
C18 C19 O2 129.61(10) . . ?
H13 C13 C12 120.04(6) . . ?
C14 C13 C12 119.92(10) . . ?
C14 C13 H13 120.04(6) . . ?
H17a C17 C2 111.27(5) . . ?
H17b C17 C2 111.27(5) . . ?
H17b C17 H17a 109.2 . . ?
C18 C17 C2 102.51(8) . . ?
C18 C17 H17a 111.27(6) . . ?
C18 C17 H17b 111.27(6) . . ?
H8 C8 C7 119.18(6) . . ?
C9 C8 C7 121.64(9) . . ?
C9 C8 H8 119.18(6) . . ?
C8 C9 C4 119.49(10) . . ?
H9 C9 C4 120.25(6) . . ?
H9 C9 C8 120.25(6) . . ?
H15 C15 C16 119.77(6) . . ?
C14 C15 C16 120.45(10) . . ?
C14 C15 H15 119.77(6) . . ?
C15 C14 C13 120.13(10) . . ?
H14 C14 C13 119.93(6) . . ?
H14 C14 C15 119.93(6) . . ?
C17 C18 C19 104.41(8) . . ?
H18a C18 C19 110.87(5) . . ?
H18a C18 C17 110.87(6) . . ?
H18b C18 C19 110.87(6) . . ?
H18b C18 C17 110.87(6) . . ?
H18b C18 H18a 108.9 . . ?
H10a C10 C7 109.5 . . ?
H10b C10 C7 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C7 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 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 C2 C1 N2 -113.48(9) . . . . ?
O1 C2 C1 C11 74.63(9) . . . . ?
O1 C2 C3 O3 -61.31(9) . . . . ?
O1 C2 C3 N1 116.88(8) . . . . ?
O1 C2 C17 C18 29.41(8) . . . . ?
O1 C19 C18 C17 4.74(9) . . . . ?
O3 C3 N1 N2 -177.99(11) . . . . ?
O3 C3 N1 C4 5.29(14) . . . . ?
O3 C3 C2 C1 179.69(11) . . . . ?
O3 C3 C2 C17 54.25(12) . . . . ?
O2 C19 C18 C17 -175.80(13) . . . . ?
N2 N1 C4 C5 -158.28(9) . . . . ?
N2 N1 C4 C9 20.15(10) . . . . ?
N2 N1 C3 C2 3.87(8) . . . . ?
N2 C1 C11 C16 158.27(10) . . . . ?
N2 C1 C11 C12 -23.99(11) . . . . ?
N2 C1 C2 C3 -0.33(9) . . . . ?
N2 C1 C2 C17 123.39(9) . . . . ?
N1 C4 C5 C6 -179.82(9) . . . . ?
N1 C4 C9 C8 -178.99(10) . . . . ?
N1 C3 C2 C1 -2.12(8) . . . . ?
N1 C3 C2 C17 -127.56(8) . . . . ?
C4 C5 C6 C7 -1.29(12) . . . . ?
C4 C9 C8 C7 -1.17(13) . . . . ?
C1 C11 C16 C15 177.84(10) . . . . ?
C1 C11 C12 C13 -177.81(9) . . . . ?
C1 C2 C17 C18 156.81(9) . . . . ?
C11 C16 C15 C14 -0.21(12) . . . . ?
C11 C12 C13 C14 0.04(12) . . . . ?
C3 C2 C17 C18 -86.46(9) . . . . ?
C2 C17 C18 C19 -20.52(8) . . . . ?
C16 C15 C14 C13 0.21(13) . . . . ?
C6 C7 C8 C9 1.62(12) . . . . ?
C12 C13 C14 C15 -0.13(13) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.496
_oxdiff_exptl_absorpt_empirical_full_min 0.443
####################################################################### 
# 
# 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_14h
_database_code_depnum_ccdc_archive 'CCDC 2357784'
loop_
_audit_author_name
_audit_author_address
'S. Peruncheralathan'
;NISER Bhubaneswar
India
;
_audit_update_record             
;
2024-05-24 deposited with the CCDC.	2024-07-16 downloaded from the CCDC.
;
_audit_creation_date             2024-05-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C48 H44 N6 O4 S2'
_chemical_formula_sum            'C48 H44 N6 O4 S2'
_chemical_formula_weight         833.054
_chemical_oxdiff_formula         'C H N O S'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.33376 0.55840 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.4999(1)
_cell_length_b                   13.2071(3)
_cell_length_c                   17.4714(3)
_cell_angle_alpha                96.635(1)
_cell_angle_beta                 100.372(1)
_cell_angle_gamma                91.122(1)
_cell_volume                     2139.98(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26564
_cell_measurement_temperature    297.9(2)
_cell_measurement_theta_max      77.9330
_cell_measurement_theta_min      3.9720
_exptl_absorpt_coefficient_mu    1.546
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       needle
_exptl_crystal_F_000             880.032
_exptl_crystal_recrystallization_method 'Slow diffusion method'
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9729
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34700
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9729
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         78.84
_diffrn_reflns_theta_min         4.00
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.9(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9729
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  29.00   0.50    0.41    --  -38.50  86.00 -72.00  192
  2  ω    -10.00  78.00   0.50    0.41    --   49.56 -86.00 169.00  176
  3  ω    102.00 175.00   0.50    1.59    --  107.46  86.00 -72.00  146
  4  ω     40.00 136.00   0.50    1.59    --  107.46 -86.00 169.00  192
  5  ω   -101.00 -27.00   0.50    0.41    --  -38.50 -57.00 150.00  148
  6  ω    -42.00  28.00   0.50    0.41    --  -38.50  37.00  90.00  140
  7  ω    -42.00  28.00   0.50    0.41    --  -38.50  37.00 -90.00  140
  8  ω     31.00 113.00   0.50    0.41    --   49.56  71.00   8.38  164
  9  ω     37.00 112.00   0.50    0.41    --   49.56  61.00 -73.39  150
 10  ω     28.00  99.00   0.50    0.41    --   49.56-125.00-180.00  142
 11  ω     45.00 121.00   0.50    1.59    --  107.46 -61.00 150.00  152
 12  ω     39.00 116.00   0.50    1.59    --  107.46 -15.00-120.00  154
 13  ω     43.00 131.00   0.50    1.59    --  107.46 -77.00 -30.00  176
 14  ω     97.00 170.00   0.50    1.59    --  107.46 125.00-180.00  146
 15  ω     99.00 176.00   0.50    1.59    --  107.46  15.00 -90.00  154
 16  ω     39.00 107.00   0.50    1.59    --  107.46 -94.00  60.00  136
 17  ω     39.00 107.00   0.50    1.59    --  107.46 -94.00 -30.00  136
 18  ω    104.00 174.00   0.50    1.59    --  107.46  38.00-178.39  140
 19  ω     43.00 112.00   0.50    1.59    --  107.46 -45.00 -60.00  138
 20  ω     43.00 112.00   0.50    1.59    --  107.46 -45.00-120.00  138
 21  ω     43.00 112.00   0.50    1.59    --  107.46 -45.00-180.00  138
 22  ω     39.00 111.00   0.50    1.59    --  107.46 -30.00  30.00  144
 23  ω     39.00 107.00   0.50    1.59    --  107.46 -94.00 150.00  136
 24  ω     45.00 113.00   0.50    1.59    --  107.46-125.00 -30.00  136
 25  ω     43.00 112.00   0.50    1.59    --  107.46 -45.00  30.00  138
 26  ω    103.00 172.00   0.50    1.59    --  107.46  77.00 -30.00  138
 27  ω    103.00 172.00   0.50    1.59    --  107.46  77.00  60.00  138
 28  ω     39.00 107.00   0.50    1.59    --  107.46 -94.00-180.00  136
 29  ω     39.00 107.00   0.50    1.59    --  107.46 -94.00  90.00  136
 30  ω     45.00 113.00   0.50    1.59    --  107.46-125.00 -60.00  136
 31  ω    104.00 174.00   0.50    1.59    --  107.46  37.00-149.62  140
 32  ω     38.00  99.00   0.50    0.41    --   49.56  57.00-150.00  122
 33  ω     38.00 113.00   0.50    0.41    --   49.56  57.00  90.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0231184000
_diffrn_orient_matrix_UB_12      0.0972852000
_diffrn_orient_matrix_UB_13      0.0532601000
_diffrn_orient_matrix_UB_21      -0.0411197000
_diffrn_orient_matrix_UB_22      -0.0659171000
_diffrn_orient_matrix_UB_23      0.0604425000
_diffrn_orient_matrix_UB_31      0.1581139000
_diffrn_orient_matrix_UB_32      0.0021511000
_diffrn_orient_matrix_UB_33      0.0408054000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                8295
_reflns_number_total             8982
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.3081
_refine_diff_density_min         -0.3190
_refine_diff_density_rms         0.0365
_refine_ls_d_res_high            0.7858
_refine_ls_d_res_low             11.0608
_refine_ls_extinction_coef       0.0087(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0372
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    114
_refine_ls_number_parameters     693
_refine_ls_number_reflns         8982
_refine_ls_number_restraints     479
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.0085
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0633P)²+0.4761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1187
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C45A-C43 \\sim C45B-C43 \\sim C46A-C45A \\sim C46B-C45B \\sim C47-C46A \\sim
C47-C46B \\sim C48B-C47
 \\sim C48A-C47 \\sim C48B-C44B \\sim C48A-C44A \\sim C44B-C43 \\sim C44A-C43
 with sigma of 0.01
 C43-C47 \\sim C44B-C48B \\sim C45B-C46B \\sim C44A-C48A \\sim C46A-C45A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C45B \\sim C46B \\sim C46A \\sim C45A \\sim C44B \\sim C48B \\sim C48A \\sim
C44A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
2A
C23B \\sim C24B \\sim C28B \\sim C26B \\sim C25B \\sim C27B \\sim C23A \\sim
C24A \\sim C26A \\sim C27A \\sim C28A \\sim C25A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C30B \\sim C31B \\sim C32B \\sim C35B \\sim C34B \\sim C33B \\sim C30A \\sim
C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
4. Others
 Sof(H47a)=Sof(C45B)=Sof(H45B)=Sof(C46B)=Sof(H46B)=Sof(C44A)=Sof(H44A)=
 Sof(C48A)=Sof(H48A)=1-FVAR(1)
 Sof(H47)=Sof(C44B)=Sof(H44B)=Sof(C48B)=Sof(H48B)=Sof(C46A)=Sof(H46A)=
 Sof(C45A)=Sof(H45A)=FVAR(1)
 Sof(H22c)=Sof(H22d)=Sof(C23B)=Sof(C24B)=Sof(H24B)=Sof(C28B)=Sof(H28B)=
 Sof(C26B)=Sof(H26B)=Sof(C25B)=Sof(H25B)=Sof(C27B)=Sof(H27B)=1-FVAR(2)
 Sof(H22a)=Sof(H22b)=Sof(C23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=
 Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=FVAR(2)
 Sof(C30B)=Sof(C31B)=Sof(H31B)=Sof(C32B)=Sof(H32B)=Sof(C35B)=Sof(H35B)=
 Sof(C34B)=Sof(H34B)=Sof(C33B)=Sof(H33B)=1-FVAR(3)
 Sof(C30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C22(H22c,H22d), C22(H22a,H22b), C4(H4a,H4b)
5.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C6(H6), C10(H10), C41(H41), C40(H40), C38(H38), C13(H13),
 C24B(H24B), C47(H47), C47(H47a), C9(H9), C31B(H31B), C7(H7), C17(H17),
 C14(H14), C8(H8), C28B(H28B), C16(H16), C26B(H26B), C44B(H44B), C32B(H32B),
 C25B(H25B), C35B(H35B), C27B(H27B), C48B(H48B), C45B(H45B), C46B(H46B),
 C34B(H34B), C33B(H33B), C44A(H44A), C48A(H48A), C46A(H46A), C45A(H45A),
 C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A), C28A(H28A), C31A(H31A),
 C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A)
5.c Idealised Me refined as rotating group:
 C11(H11a,H11b,H11c), C29(H29a,H29b,H29c), C42(H42a,H42b,H42c), C18(H18a,H18b,
 H18c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
S2 S 0.06991(3) 0.73186(3) 0.156334(19) 0.04610(11) Uani 1.000000 . . . .
S1 S 0.13319(4) 0.49642(3) 0.36647(2) 0.05306(11) Uani 1.000000 . . . .
O4 O -0.01635(10) 0.63947(9) 0.14188(7) 0.0611(3) Uani 1.000000 . . . .
N6 N 0.23625(10) 0.69480(8) 0.18618(6) 0.0400(2) Uani 1.000000 . . . .
N4 N 0.38687(12) 0.82155(9) 0.27784(6) 0.0436(2) Uani 1.000000 . . . .
O3 O 0.07122(13) 0.79471(10) 0.09561(7) 0.0683(3) Uani 1.000000 . . . .
N3 N 0.18942(12) 0.55772(9) 0.30205(6) 0.0475(3) Uani 1.000000 . . . .
N5 N 0.48653(13) 0.89654(9) 0.28070(7) 0.0520(3) Uani 1.000000 . . . .
N1 N 0.12713(13) 0.43903(9) 0.18234(7) 0.0475(3) Uani 1.000000 . . . .
O1 O 0.20679(17) 0.40388(10) 0.37364(7) 0.0788(4) Uani 1.000000 . . . .
N2 N 0.13181(13) 0.44351(9) 0.10232(7) 0.0500(3) Uani 1.000000 . . . .
O26 O -0.01964(13) 0.48961(13) 0.35248(7) 0.0795(4) Uani 1.000000 . . . .
C21 C 0.34720(13) 0.77188(9) 0.20348(7) 0.0392(3) Uani 1.000000 . . . .
C2 C 0.26031(13) 0.58359(9) 0.17686(7) 0.0384(2) Uani 1.000000 . . . .
C3 C 0.18327(13) 0.52337(10) 0.22871(7) 0.0414(3) Uani 1.000000 . . . .
C43 C 0.42212(13) 0.56177(10) 0.19646(8) 0.0424(3) Uani 1.000000 D . . .
C20 C 0.42867(15) 0.81591(11) 0.15695(8) 0.0480(3) Uani 1.000000 . . . .
C1 C 0.19772(14) 0.52658(10) 0.09671(8) 0.0446(3) Uani 1.000000 . . . .
C5 C 0.11118(17) 0.25229(11) 0.17229(9) 0.0538(3) Uani 1.000000 . . . .
C19 C 0.51353(16) 0.89251(11) 0.20844(9) 0.0523(3) Uani 1.000000 . . . .
C36 C 0.02170(14) 0.80911(11) 0.23517(9) 0.0481(3) Uani 1.000000 . . . .
C22 C 0.33300(16) 0.80668(13) 0.34908(8) 0.0531(3) Uani 1.000000 . . . .
H22c H 0.28014(16) 0.74169(13) 0.34221(8) 0.0637(4) Uiso 0.381(16) R . P 2
H22d H 0.26930(16) 0.86046(13) 0.36085(8) 0.0637(4) Uiso 0.381(16) R . P 2
H22a H 0.28757(16) 0.73898(13) 0.34192(8) 0.0637(4) Uiso 0.619(16) R . P 1
H22b H 0.25940(16) 0.85533(13) 0.35503(8) 0.0637(4) Uiso 0.619(16) R . P 1
C4 C 0.04230(16) 0.35049(11) 0.19480(10) 0.0552(3) Uani 1.000000 . . . .
H4a H -0.05316(16) 0.35062(11) 0.16367(10) 0.0662(4) Uiso 1.000000 R . . .
H4b H 0.03346(16) 0.35514(11) 0.24954(10) 0.0662(4) Uiso 1.000000 R . . .
C12 C 0.19078(18) 0.57846(13) 0.45323(8) 0.0555(3) Uani 1.000000 . . . .
C11 C 0.20509(19) 0.55824(13) 0.01850(8) 0.0602(4) Uani 1.000000 . . . .
H11a H 0.1687(13) 0.5033(4) -0.02157(10) 0.0904(6) Uiso 1.000000 GR . . .
H11b H 0.1485(12) 0.6169(6) 0.0106(3) 0.0904(6) Uiso 1.000000 GR . . .
H11c H 0.3028(3) 0.5750(10) 0.0160(3) 0.0904(6) Uiso 1.000000 GR . . .
C23B C 0.4704(16) 0.8090(17) 0.4204(11) 0.049(3) Uani 0.381(16) . U P 2
C37 C 0.04157(18) 0.91385(13) 0.24105(11) 0.0636(4) Uani 1.000000 . . . .
H37 H 0.08708(18) 0.94366(13) 0.20586(11) 0.0763(5) Uiso 1.000000 R . . .
C30B C 0.4498(10) 0.7796(6) 0.0765(6) 0.0506(13) Uani 0.574(14) . U P 2
C6 C 0.2178(2) 0.21447(14) 0.22474(11) 0.0683(4) Uani 1.000000 . . . .
H6 H 0.2468(2) 0.24969(14) 0.27456(11) 0.0819(5) Uiso 1.000000 R . . .
C10 C 0.0710(2) 0.19947(14) 0.09838(11) 0.0731(5) Uani 1.000000 . . . .
H10 H 0.0001(2) 0.22424(14) 0.06212(11) 0.0877(6) Uiso 1.000000 R . . .
C41 C -0.04457(19) 0.76508(14) 0.28782(11) 0.0639(4) Uani 1.000000 . . . .
H41 H -0.05601(19) 0.69451(14) 0.28444(11) 0.0766(5) Uiso 1.000000 R . . .
C40 C -0.0937(2) 0.82707(18) 0.34556(12) 0.0811(6) Uani 1.000000 . . . .
H40 H -0.1384(2) 0.79743(18) 0.38111(12) 0.0973(7) Uiso 1.000000 R . . .
C38 C -0.0076(2) 0.97334(15) 0.30030(14) 0.0811(6) Uani 1.000000 . . . .
H38 H 0.0074(2) 1.04379(15) 0.30548(14) 0.0973(7) Uiso 1.000000 R . . .
C13 C 0.3320(2) 0.58230(17) 0.48968(10) 0.0728(5) Uani 1.000000 . . . .
H13 H 0.3995(2) 0.54689(17) 0.46586(10) 0.0873(6) Uiso 1.000000 R . . .
C29 C 0.6204(2) 0.96561(16) 0.18928(12) 0.0783(6) Uani 1.000000 . . . .
H29a H 0.6484(14) 1.0176(7) 0.2329(4) 0.1174(8) Uiso 1.000000 GR . . .
H29b H 0.7030(8) 0.9297(3) 0.1788(10) 0.1174(8) Uiso 1.000000 GR . . .
H29c H 0.5783(6) 0.9965(9) 0.1439(6) 0.1174(8) Uiso 1.000000 GR . . .
C24B C 0.4603(16) 0.8702(12) 0.4825(9) 0.067(2) Uani 0.381(16) . U P 2
H24B H 0.3849(16) 0.9139(12) 0.4833(9) 0.081(3) Uiso 0.381(16) R . P 2
C39 C -0.0783(2) 0.93092(18) 0.35194(12) 0.0807(6) Uani 1.000000 . . . .
C47 C 0.70633(19) 0.52051(17) 0.22732(14) 0.0824(6) Uani 1.000000 D . . .
H47 H 0.80188(19) 0.50346(17) 0.23712(14) 0.0989(7) Uiso 0.495(5) R . P 1
H47a H 0.80578(19) 0.52167(17) 0.23448(14) 0.0989(7) Uiso 0.505(5) R . P 2
C9 C 0.1355(3) 0.11001(17) 0.07792(13) 0.0880(6) Uani 1.000000 . . . .
H9 H 0.1079(3) 0.07483(17) 0.02798(13) 0.1056(7) Uiso 1.000000 R . . .
C31B C 0.3539(10) 0.8038(7) 0.0137(6) 0.0628(16) Uani 0.574(14) . U P 2
H31B H 0.2714(10) 0.8367(7) 0.0221(6) 0.075(2) Uiso 0.574(14) R . P 2
C7 C 0.2819(3) 0.12514(15) 0.20414(13) 0.0812(6) Uani 1.000000 . . . .
H7 H 0.3535(3) 0.10046(15) 0.24003(13) 0.0975(7) Uiso 1.000000 R . . .
C17 C 0.0917(2) 0.63268(17) 0.48795(13) 0.0785(5) Uani 1.000000 . . . .
H17 H -0.0035(2) 0.63158(17) 0.46306(13) 0.0942(6) Uiso 1.000000 R . . .
C14 C 0.3728(3) 0.63951(19) 0.56233(12) 0.0905(7) Uani 1.000000 . . . .
H14 H 0.4684(3) 0.64223(19) 0.58696(12) 0.1086(8) Uiso 1.000000 R . . .
C8 C 0.2403(3) 0.07288(15) 0.13119(14) 0.0846(6) Uani 1.000000 . . . .
H8 H 0.2829(3) 0.01224(15) 0.11753(14) 0.1015(7) Uiso 1.000000 R . . .
C15 C 0.2753(4) 0.69215(17) 0.59860(12) 0.0924(7) Uani 1.000000 . . . .
C28B C 0.5609(10) 0.7318(9) 0.4143(7) 0.068(2) Uani 0.381(16) . U P 2
H28B H 0.5524(10) 0.6837(9) 0.3703(7) 0.082(3) Uiso 0.381(16) R . P 2
C16 C 0.1365(3) 0.68877(18) 0.56050(15) 0.0972(8) Uani 1.000000 . . . .
H16 H 0.0698(3) 0.72536(18) 0.58407(15) 0.1167(9) Uiso 1.000000 R . . .
C26B C 0.6717(13) 0.7965(13) 0.5440(9) 0.092(3) Uani 0.381(16) . U P 2
H26B H 0.7459(13) 0.7941(13) 0.5864(9) 0.111(4) Uiso 0.381(16) R . P 2
C44B C 0.4828(4) 0.5239(5) 0.2619(2) 0.0606(11) Uani 0.495(5) D U P 1
H44B H 0.4274(4) 0.5105(5) 0.2986(2) 0.0727(13) Uiso 0.495(5) R . P 1
C32B C 0.3777(12) 0.7796(8) -0.0643(6) 0.090(2) Uani 0.574(14) . U P 2
H32B H 0.3114(12) 0.7961(8) -0.1066(6) 0.108(3) Uiso 0.574(14) R . P 2
C25B C 0.5683(16) 0.8675(11) 0.5486(8) 0.085(3) Uani 0.381(16) . U P 2
H25B H 0.5700(16) 0.9122(11) 0.5940(8) 0.102(4) Uiso 0.381(16) R . P 2
C42 C -0.1442(4) 0.9971(3) 0.41194(17) 0.1280(12) Uani 1.000000 . . . .
H42a H -0.2424(9) 1.0077(18) 0.3904(6) 0.1921(18) Uiso 1.000000 GR . . .
H42b H -0.140(3) 0.9637(10) 0.4582(7) 0.1921(18) Uiso 1.000000 GR . . .
H42c H -0.0923(19) 1.0616(8) 0.4251(13) 0.1921(18) Uiso 1.000000 GR . . .
C35B C 0.5744(5) 0.7329(6) 0.0619(3) 0.0757(14) Uani 0.574(14) . U P 2
H35B H 0.6431(5) 0.7174(6) 0.1035(3) 0.0909(17) Uiso 0.574(14) R . P 2
C27B C 0.6667(10) 0.7312(11) 0.4794(8) 0.088(3) Uani 0.381(16) . U P 2
H27B H 0.7372(10) 0.6835(11) 0.4782(8) 0.106(4) Uiso 0.381(16) R . P 2
C48B C 0.6302(4) 0.5039(5) 0.2755(3) 0.0738(14) Uani 0.495(5) D U P 1
H48B H 0.6708(4) 0.4780(5) 0.3214(3) 0.0886(16) Uiso 0.495(5) R . P 1
C45B C 0.4889(4) 0.5118(4) 0.14131(19) 0.0643(12) Uani 0.505(5) D U P 2
H45B H 0.4391(4) 0.4944(4) 0.09040(19) 0.0771(14) Uiso 0.505(5) R . P 2
C46B C 0.6331(4) 0.4864(4) 0.1610(2) 0.0771(14) Uani 0.505(5) D U P 2
H46B H 0.6745(4) 0.4446(4) 0.1254(2) 0.0925(17) Uiso 0.505(5) R . P 2
C18 C 0.3206(5) 0.7507(3) 0.67902(16) 0.1498(15) Uani 1.000000 . . . .
H18a H 0.385(3) 0.7113(12) 0.7112(7) 0.225(2) Uiso 1.000000 GR . . .
H18b H 0.367(3) 0.8143(12) 0.6746(3) 0.225(2) Uiso 1.000000 GR . . .
H18c H 0.2377(6) 0.764(2) 0.7024(8) 0.225(2) Uiso 1.000000 GR . . .
C34B C 0.5963(7) 0.7096(7) -0.0143(4) 0.104(2) Uani 0.574(14) . U P 2
H34B H 0.6794(7) 0.6780(7) -0.0233(4) 0.125(3) Uiso 0.574(14) R . P 2
C33B C 0.4988(12) 0.7320(8) -0.0759(5) 0.108(2) Uani 0.574(14) . U P 2
H33B H 0.5148(12) 0.7147(8) -0.1266(5) 0.130(3) Uiso 0.574(14) R . P 2
C44A C 0.4925(3) 0.5820(4) 0.2732(2) 0.0545(9) Uani 0.505(5) D U P 2
H44A H 0.4455(3) 0.6111(4) 0.3121(2) 0.0654(10) Uiso 0.505(5) R . P 2
C48A C 0.6386(4) 0.5572(4) 0.2913(3) 0.0669(11) Uani 0.505(5) D U P 2
H48A H 0.6882(4) 0.5646(4) 0.3428(3) 0.0803(14) Uiso 0.505(5) R . P 2
C46A C 0.6527(3) 0.5654(4) 0.1561(2) 0.0675(12) Uani 0.495(5) D U P 1
H46A H 0.7124(3) 0.5806(4) 0.1219(2) 0.0810(14) Uiso 0.495(5) R . P 1
C45A C 0.5045(3) 0.5850(4) 0.14168(19) 0.0564(10) Uani 0.495(5) D U P 1
H45A H 0.4632(3) 0.6126(4) 0.09675(19) 0.0676(12) Uiso 0.495(5) R . P 1
C23A C 0.4370(11) 0.8171(10) 0.4212(7) 0.0511(16) Uani 0.619(16) . U P 1
C24A C 0.4168(9) 0.8773(7) 0.4896(5) 0.0615(14) Uani 0.619(16) . U P 1
H24A H 0.3311(9) 0.9104(7) 0.4885(5) 0.0737(17) Uiso 0.619(16) R . P 1
C25A C 0.5161(10) 0.8906(6) 0.5584(4) 0.0795(18) Uani 0.619(16) . U P 1
H25A H 0.4972(10) 0.9324(6) 0.6017(4) 0.095(2) Uiso 0.619(16) R . P 1
C26A C 0.6422(9) 0.8419(7) 0.5625(4) 0.0815(19) Uani 0.619(16) . U P 1
H26A H 0.7072(9) 0.8481(7) 0.6096(4) 0.098(2) Uiso 0.619(16) R . P 1
C27A C 0.6739(6) 0.7838(9) 0.4978(4) 0.090(2) Uani 0.619(16) . U P 1
H27A H 0.7601(6) 0.7510(9) 0.5007(4) 0.108(2) Uiso 0.619(16) R . P 1
C28A C 0.5757(7) 0.7749(7) 0.4281(3) 0.0723(16) Uani 0.619(16) . U P 1
H28A H 0.6011(7) 0.7397(7) 0.3837(3) 0.0867(19) Uiso 0.619(16) R . P 1
C30A C 0.4278(14) 0.8071(8) 0.0691(7) 0.0471(18) Uani 0.426(14) . U P 1
C31A C 0.3127(12) 0.8230(9) 0.0114(7) 0.0558(19) Uani 0.426(14) . U P 1
H31A H 0.2261(12) 0.8439(9) 0.0243(7) 0.067(2) Uiso 0.426(14) R . P 1
C32A C 0.3297(13) 0.8070(10) -0.0655(7) 0.080(3) Uani 0.426(14) . U P 1
H32A H 0.2521(13) 0.8161(10) -0.1046(7) 0.095(3) Uiso 0.426(14) R . P 1
C33A C 0.4558(14) 0.7785(10) -0.0868(6) 0.097(3) Uani 0.426(14) . U P 1
H33A H 0.4637(14) 0.7689(10) -0.1394(6) 0.116(3) Uiso 0.426(14) R . P 1
C34A C 0.5706(10) 0.7640(8) -0.0297(5) 0.089(3) Uani 0.426(14) . U P 1
H34A H 0.6570(10) 0.7437(8) -0.0433(5) 0.106(3) Uiso 0.426(14) R . P 1
C35A C 0.5565(8) 0.7799(7) 0.0486(4) 0.0669(17) Uani 0.426(14) . U P 1
H35A H 0.6349(8) 0.7720(7) 0.0875(4) 0.080(2) Uiso 0.426(14) R . P 1


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 O4 1.4280(11) . ?
S2 N6 1.6737(10) . ?
S2 O3 1.4221(12) . ?
S2 C36 1.7518(15) . ?
S1 N3 1.6178(11) . ?
S1 O1 1.4267(13) . ?
S1 O26 1.4276(13) . ?
S1 C12 1.7521(17) . ?
N6 C21 1.4180(16) . ?
N6 C2 1.4857(16) . ?
N4 N5 1.3470(16) . ?
N4 C21 1.3702(16) . ?
N4 C22 1.4600(17) . ?
N3 C3 1.2995(17) . ?
N5 C19 1.3283(19) . ?
N1 N2 1.4148(16) . ?
N1 C3 1.3394(17) . ?
N1 C4 1.4661(17) . ?
N2 C1 1.2748(18) . ?
C21 C20 1.3843(18) . ?
C2 C3 1.5399(17) . ?
C2 C43 1.5537(17) . ?
C2 C1 1.5232(17) . ?
C43 C44B 1.340(4) . ?
C43 C45B 1.363(3) . ?
C43 C44A 1.379(4) . ?
C43 C45A 1.397(3) . ?
C20 C19 1.4068(19) . ?
C20 C30B 1.481(10) . ?
C20 C30A 1.525(12) . ?
C1 C11 1.4873(19) . ?
C5 C4 1.508(2) . ?
C5 C6 1.381(2) . ?
C5 C10 1.380(2) . ?
C19 C29 1.494(2) . ?
C36 C37 1.382(2) . ?
C36 C41 1.378(2) . ?
C22 H22c 0.9700 . ?
C22 H22d 0.9700 . ?
C22 H22a 0.9700 . ?
C22 H22b 0.9700 . ?
C22 C23B 1.631(17) . ?
C22 C23A 1.445(12) . ?
C4 H4a 0.9700 . ?
C4 H4b 0.9700 . ?
C12 C13 1.375(2) . ?
C12 C17 1.378(3) . ?
C11 H11a 0.9600 . ?
C11 H11b 0.9600 . ?
C11 H11c 0.9600 . ?
C23B C24B 1.30(2) . ?
C23B C28B 1.354(17) . ?
C37 H37 0.9300 . ?
C37 C38 1.381(3) . ?
C30B C31B 1.367(10) . ?
C30B C35B 1.396(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.382(3) . ?
C41 H41 0.9300 . ?
C41 C40 1.378(3) . ?
C40 H40 0.9300 . ?
C40 C39 1.366(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.378(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(3) . ?
C29 H29a 0.9600 . ?
C29 H29b 0.9600 . ?
C29 H29c 0.9600 . ?
C24B H24B 0.9300 . ?
C24B C25B 1.40(2) . ?
C39 C42 1.517(3) . ?
C47 H47 0.9300 . ?
C47 H47a 0.9300 . ?
C47 C48B 1.239(5) . ?
C47 C46B 1.267(4) . ?
C47 C48A 1.430(5) . ?
C47 C46A 1.453(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.375(3) . ?
C31B H31B 0.9300 . ?
C31B C32B 1.422(14) . ?
C7 H7 0.9300 . ?
C7 C8 1.364(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.383(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(4) . ?
C8 H8 0.9300 . ?
C15 C16 1.363(4) . ?
C15 C18 1.508(3) . ?
C28B H28B 0.9300 . ?
C28B C27B 1.376(12) . ?
C16 H16 0.9300 . ?
C26B H26B 0.9300 . ?
C26B C25B 1.378(14) . ?
C26B C27B 1.331(15) . ?
C44B H44B 0.9300 . ?
C44B C48B 1.413(5) . ?
C32B H32B 0.9300 . ?
C32B C33B 1.357(11) . ?
C25B H25B 0.9300 . ?
C42 H42a 0.9600 . ?
C42 H42b 0.9600 . ?
C42 H42c 0.9600 . ?
C35B H35B 0.9300 . ?
C35B C34B 1.384(7) . ?
C27B H27B 0.9300 . ?
C48B H48B 0.9300 . ?
C45B H45B 0.9300 . ?
C45B C46B 1.407(4) . ?
C46B H46B 0.9300 . ?
C18 H18a 0.9600 . ?
C18 H18b 0.9600 . ?
C18 H18c 0.9600 . ?
C34B H34B 0.9300 . ?
C34B C33B 1.353(11) . ?
C33B H33B 0.9300 . ?
C44A H44A 0.9300 . ?
C44A C48A 1.420(4) . ?
C48A H48A 0.9300 . ?
C46A H46A 0.9300 . ?
C46A C45A 1.419(4) . ?
C45A H45A 0.9300 . ?
C23A C24A 1.402(14) . ?
C23A C28A 1.432(9) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.379(12) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.365(9) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.376(8) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.385(8) . ?
C28A H28A 0.9300 . ?
C30A C31A 1.385(13) . ?
C30A C35A 1.377(13) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.375(16) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.364(15) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.372(15) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.391(9) . ?
C35A H35A 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
N6 S2 O4 104.33(6) . . ?
O3 S2 O4 120.24(8) . . ?
O3 S2 N6 108.99(6) . . ?
C36 S2 O4 108.79(7) . . ?
C36 S2 N6 107.33(6) . . ?
C36 S2 O3 106.57(7) . . ?
O1 S1 N3 110.18(8) . . ?
O26 S1 N3 110.50(7) . . ?
O26 S1 O1 117.46(10) . . ?
C12 S1 N3 102.06(7) . . ?
C12 S1 O1 107.66(8) . . ?
C12 S1 O26 107.78(8) . . ?
C21 N6 S2 116.92(8) . . ?
C2 N6 S2 117.47(8) . . ?
C2 N6 C21 124.36(10) . . ?
C21 N4 N5 111.44(11) . . ?
C22 N4 N5 118.96(11) . . ?
C22 N4 C21 129.54(11) . . ?
C3 N3 S1 125.53(10) . . ?
C19 N5 N4 105.58(11) . . ?
C3 N1 N2 113.07(11) . . ?
C4 N1 N2 112.76(11) . . ?
C4 N1 C3 133.35(12) . . ?
C1 N2 N1 108.23(11) . . ?
N4 C21 N6 120.78(11) . . ?
C20 C21 N6 132.33(11) . . ?
C20 C21 N4 106.82(11) . . ?
C3 C2 N6 113.60(10) . . ?
C43 C2 N6 111.55(10) . . ?
C43 C2 C3 107.25(10) . . ?
C1 C2 N6 115.46(10) . . ?
C1 C2 C3 99.62(10) . . ?
C1 C2 C43 108.47(10) . . ?
N1 C3 N3 134.94(12) . . ?
C2 C3 N3 119.79(11) . . ?
C2 C3 N1 105.19(11) . . ?
C44B C43 C2 123.41(18) . . ?
C45B C43 C2 120.70(18) . . ?
C45B C43 C44B 102.4(3) . . ?
C44A C43 C2 118.67(17) . . ?
C44A C43 C44B 32.84(19) . . ?
C44A C43 C45B 120.1(2) . . ?
C45A C43 C2 116.10(17) . . ?
C45A C43 C44B 120.5(2) . . ?
C45A C43 C45B 41.3(2) . . ?
C45A C43 C44A 113.8(2) . . ?
C19 C20 C21 104.38(12) . . ?
C30B C20 C21 129.3(4) . . ?
C30B C20 C19 125.1(4) . . ?
C30A C20 C21 134.6(5) . . ?
C30A C20 C19 120.5(4) . . ?
C30A C20 C30B 16.8(4) . . ?
C2 C1 N2 111.85(11) . . ?
C11 C1 N2 120.52(12) . . ?
C11 C1 C2 127.62(12) . . ?
C6 C5 C4 120.63(15) . . ?
C10 C5 C4 120.70(15) . . ?
C10 C5 C6 118.66(16) . . ?
C20 C19 N5 111.75(13) . . ?
C29 C19 N5 120.67(14) . . ?
C29 C19 C20 127.56(15) . . ?
C37 C36 S2 119.84(12) . . ?
C41 C36 S2 119.41(12) . . ?
C41 C36 C37 120.61(15) . . ?
H22c C22 N4 110.15(8) . . ?
H22d C22 N4 110.15(8) . . ?
H22d C22 H22c 108.5 . . ?
H22a C22 N4 108.14(8) . . ?
H22a C22 H22c 4.8 . . ?
H22a C22 H22d 113.2 . . ?
H22b C22 N4 108.14(8) . . ?
H22b C22 H22c 102.6 . . ?
H22b C22 H22d 8.0 . . ?
H22b C22 H22a 107.3 . . ?
C23B C22 N4 107.8(6) . . ?
C23B C22 H22c 110.1(7) . . ?
C23B C22 H22d 110.1(7) . . ?
C23B C22 H22a 107.2(7) . . ?
C23B C22 H22b 117.9(7) . . ?
C23A C22 N4 116.6(4) . . ?
C23A C22 H22c 110.3(5) . . ?
C23A C22 H22d 100.6(4) . . ?
C23A C22 H22a 108.1(5) . . ?
C23A C22 H22b 108.1(4) . . ?
C23A C22 C23B 10.6(9) . . ?
C5 C4 N1 111.08(12) . . ?
H4a C4 N1 109.42(8) . . ?
H4a C4 C5 109.42(8) . . ?
H4b C4 N1 109.42(8) . . ?
H4b C4 C5 109.42(8) . . ?
H4b C4 H4a 108.0 . . ?
C13 C12 S1 120.09(14) . . ?
C17 C12 S1 119.51(14) . . ?
C17 C12 C13 120.19(17) . . ?
H11a C11 C1 109.5 . . ?
H11b C11 C1 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C1 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
C24B C23B C22 114.6(11) . . ?
C28B C23B C22 115.9(15) . . ?
C28B C23B C24B 127.5(15) . . ?
H37 C37 C36 120.71(10) . . ?
C38 C37 C36 118.58(18) . . ?
C38 C37 H37 120.71(12) . . ?
C31B C30B C20 119.5(7) . . ?
C35B C30B C20 122.2(6) . . ?
C35B C30B C31B 117.8(8) . . ?
H6 C6 C5 119.60(10) . . ?
C7 C6 C5 120.80(17) . . ?
C7 C6 H6 119.60(12) . . ?
H10 C10 C5 119.81(11) . . ?
C9 C10 C5 120.39(18) . . ?
C9 C10 H10 119.81(12) . . ?
H41 C41 C36 120.47(10) . . ?
C40 C41 C36 119.06(18) . . ?
C40 C41 H41 120.47(12) . . ?
H40 C40 C41 119.13(12) . . ?
C39 C40 C41 121.7(2) . . ?
C39 C40 H40 119.13(12) . . ?
H38 C38 C37 119.17(12) . . ?
C39 C38 C37 121.66(19) . . ?
C39 C38 H38 119.17(12) . . ?
H13 C13 C12 120.36(11) . . ?
C14 C13 C12 119.3(2) . . ?
C14 C13 H13 120.36(15) . . ?
H29a C29 C19 109.5 . . ?
H29b C29 C19 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 C19 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
H24B C24B C23B 121.5(8) . . ?
C25B C24B C23B 117.0(11) . . ?
C25B C24B H24B 121.5(7) . . ?
C38 C39 C40 118.28(18) . . ?
C42 C39 C40 120.3(2) . . ?
C42 C39 C38 121.3(2) . . ?
H47a C47 H47 15.7 . . ?
C48B C47 H47 118.6(2) . . ?
C48B C47 H47a 127.5(2) . . ?
C46B C47 H47 116.97(17) . . ?
C46B C47 H47a 119.46(18) . . ?
C46B C47 C48B 105.3(4) . . ?
C48A C47 H47 119.58(18) . . ?
C48A C47 H47a 119.46(18) . . ?
C48A C47 C48B 30.4(2) . . ?
C48A C47 C46B 121.1(3) . . ?
C46A C47 H47 118.58(14) . . ?
C46A C47 H47a 108.17(15) . . ?
C46A C47 C48B 122.8(3) . . ?
C46A C47 C46B 45.8(3) . . ?
C46A C47 C48A 113.0(3) . . ?
H9 C9 C10 119.92(12) . . ?
C8 C9 C10 120.2(2) . . ?
C8 C9 H9 119.92(13) . . ?
H31B C31B C30B 119.3(5) . . ?
C32B C31B C30B 121.4(7) . . ?
C32B C31B H31B 119.3(4) . . ?
H7 C7 C6 119.95(12) . . ?
C8 C7 C6 120.10(19) . . ?
C8 C7 H7 119.95(13) . . ?
H17 C17 C12 120.59(12) . . ?
C16 C17 C12 118.8(2) . . ?
C16 C17 H17 120.59(16) . . ?
H14 C14 C13 119.31(15) . . ?
C15 C14 C13 121.4(2) . . ?
C15 C14 H14 119.31(14) . . ?
C7 C8 C9 119.9(2) . . ?
H8 C8 C9 120.06(13) . . ?
H8 C8 C7 120.06(13) . . ?
C16 C15 C14 118.2(2) . . ?
C18 C15 C14 120.7(3) . . ?
C18 C15 C16 121.2(3) . . ?
H28B C28B C23B 123.1(10) . . ?
C27B C28B C23B 113.8(11) . . ?
C27B C28B H28B 123.1(6) . . ?
C15 C16 C17 122.1(2) . . ?
H16 C16 C17 118.94(16) . . ?
H16 C16 C15 118.94(14) . . ?
C25B C26B H26B 119.7(7) . . ?
C27B C26B H26B 119.7(6) . . ?
C27B C26B C25B 120.7(9) . . ?
H44B C44B C43 119.70(16) . . ?
C48B C44B C43 120.6(3) . . ?
C48B C44B H44B 119.7(2) . . ?
H32B C32B C31B 120.6(4) . . ?
C33B C32B C31B 118.8(8) . . ?
C33B C32B H32B 120.6(5) . . ?
C26B C25B C24B 117.9(10) . . ?
H25B C25B C24B 121.1(7) . . ?
H25B C25B C26B 121.1(7) . . ?
H42a C42 C39 109.5 . . ?
H42b C42 C39 109.5 . . ?
H42b C42 H42a 109.5 . . ?
H42c C42 C39 109.5 . . ?
H42c C42 H42a 109.5 . . ?
H42c C42 H42b 109.5 . . ?
H35B C35B C30B 119.8(4) . . ?
C34B C35B C30B 120.3(6) . . ?
C34B C35B H35B 119.8(3) . . ?
C26B C27B C28B 122.3(9) . . ?
H27B C27B C28B 118.8(6) . . ?
H27B C27B C26B 118.8(6) . . ?
C44B C48B C47 121.0(4) . . ?
H48B C48B C47 119.5(2) . . ?
H48B C48B C44B 119.5(2) . . ?
H45B C45B C43 119.86(15) . . ?
C46B C45B C43 120.3(3) . . ?
C46B C45B H45B 119.9(2) . . ?
C45B C46B C47 120.0(3) . . ?
H46B C46B C47 119.99(17) . . ?
H46B C46B C45B 120.0(2) . . ?
H18a C18 C15 109.5 . . ?
H18b C18 C15 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C15 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H34B C34B C35B 119.4(3) . . ?
C33B C34B C35B 121.1(5) . . ?
C33B C34B H34B 119.4(4) . . ?
C34B C33B C32B 120.6(7) . . ?
H33B C33B C32B 119.7(5) . . ?
H33B C33B C34B 119.7(4) . . ?
H44A C44A C43 120.81(15) . . ?
C48A C44A C43 118.4(3) . . ?
C48A C44A H44A 120.8(2) . . ?
C44A C48A C47 117.3(4) . . ?
H48A C48A C47 121.34(18) . . ?
H48A C48A C44A 121.3(2) . . ?
H46A C46A C47 121.77(14) . . ?
C45A C46A C47 116.5(3) . . ?
C45A C46A H46A 121.8(2) . . ?
C46A C45A C43 118.5(3) . . ?
H45A C45A C43 120.74(15) . . ?
H45A C45A C46A 120.7(2) . . ?
C24A C23A C22 123.1(7) . . ?
C28A C23A C22 123.5(8) . . ?
C28A C23A C24A 113.1(9) . . ?
H24A C24A C23A 117.9(5) . . ?
C25A C24A C23A 124.1(6) . . ?
C25A C24A H24A 117.9(3) . . ?
H25A C25A C24A 120.2(3) . . ?
C26A C25A C24A 119.5(5) . . ?
C26A C25A H25A 120.2(4) . . ?
H26A C26A C25A 119.7(3) . . ?
C27A C26A C25A 120.6(5) . . ?
C27A C26A H26A 119.7(4) . . ?
H27A C27A C26A 120.5(4) . . ?
C28A C27A C26A 119.1(6) . . ?
C28A C27A H27A 120.5(4) . . ?
C27A C28A C23A 123.2(7) . . ?
H28A C28A C23A 118.4(6) . . ?
H28A C28A C27A 118.4(4) . . ?
C31A C30A C20 126.3(9) . . ?
C35A C30A C20 114.0(8) . . ?
C35A C30A C31A 119.7(9) . . ?
H31A C31A C30A 120.9(6) . . ?
C32A C31A C30A 118.2(9) . . ?
C32A C31A H31A 120.9(6) . . ?
H32A C32A C31A 118.7(6) . . ?
C33A C32A C31A 122.7(10) . . ?
C33A C32A H32A 118.7(6) . . ?
H33A C33A C32A 120.4(6) . . ?
C34A C33A C32A 119.2(8) . . ?
C34A C33A H33A 120.4(5) . . ?
H34A C34A C33A 120.3(5) . . ?
C35A C34A C33A 119.3(7) . . ?
C35A C34A H34A 120.3(5) . . ?
C34A C35A C30A 120.7(7) . . ?
H35A C35A C30A 119.6(5) . . ?
H35A C35A C34A 119.6(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
S2 N6 C21 N4 91.07(10) . . . . ?
S2 N6 C21 C20 -85.31(12) . . . . ?
S2 N6 C2 C3 -66.27(9) . . . . ?
S2 N6 C2 C43 172.35(9) . . . . ?
S2 N6 C2 C1 47.93(10) . . . . ?
S2 C36 C37 C38 175.01(14) . . . . ?
S2 C36 C41 C40 -174.26(15) . . . . ?
S1 N3 C3 N1 5.11(16) . . . . ?
S1 N3 C3 C2 -171.17(10) . . . . ?
S1 C12 C13 C14 -173.36(16) . . . . ?
S1 C12 C17 C16 173.30(17) . . . . ?
N6 C21 N4 N5 -175.62(12) . . . . ?
N6 C21 N4 C22 1.62(16) . . . . ?
N6 C21 C20 C19 176.11(17) . . . . ?
N6 C21 C20 C30B -16.3(4) . . . . ?
N6 C21 C20 C30A 5.3(6) . . . . ?
N6 C2 C3 N3 -45.77(12) . . . . ?
N6 C2 C3 N1 136.96(11) . . . . ?
N6 C2 C43 C44B 107.0(3) . . . . ?
N6 C2 C43 C45B -119.4(3) . . . . ?
N6 C2 C43 C44A 68.9(3) . . . . ?
N6 C2 C43 C45A -72.4(2) . . . . ?
N6 C2 C1 N2 -134.36(12) . . . . ?
N6 C2 C1 C11 44.81(14) . . . . ?
N4 N5 C19 C20 1.43(13) . . . . ?
N4 N5 C19 C29 179.95(14) . . . . ?
N4 C21 C20 C19 -0.64(12) . . . . ?
N4 C21 C20 C30B 166.9(4) . . . . ?
N4 C21 C20 C30A -171.5(6) . . . . ?
N4 C22 C23B C24B 129.4(10) . . . . ?
N4 C22 C23B C28B -65.6(6) . . . . ?
N4 C22 C23A C24A 130.8(7) . . . . ?
N4 C22 C23A C28A -43.3(6) . . . . ?
N3 C3 N1 N2 171.68(16) . . . . ?
N3 C3 N1 C4 3.1(2) . . . . ?
N3 C3 C2 C43 77.97(13) . . . . ?
N3 C3 C2 C1 -169.12(13) . . . . ?
N5 C19 C20 C21 -0.50(14) . . . . ?
N5 C19 C20 C30B -168.8(4) . . . . ?
N5 C19 C20 C30A 171.9(5) . . . . ?
N1 N2 C1 C2 6.23(12) . . . . ?
N1 N2 C1 C11 -173.02(12) . . . . ?
N1 C3 C2 C43 -99.30(10) . . . . ?
N1 C3 C2 C1 13.61(11) . . . . ?
N1 C4 C5 C6 84.39(16) . . . . ?
N1 C4 C5 C10 -94.30(15) . . . . ?
N2 C1 C2 C3 -12.33(12) . . . . ?
N2 C1 C2 C43 99.62(12) . . . . ?
C21 C20 C19 C29 -178.89(14) . . . . ?
C21 C20 C30B C31B 86.0(6) . . . . ?
C21 C20 C30B C35B -102.7(4) . . . . ?
C21 C20 C30A C31A 55.5(8) . . . . ?
C21 C20 C30A C35A -124.1(5) . . . . ?
C2 C43 C44B C48B 178.8(4) . . . . ?
C2 C43 C45B C46B -175.8(3) . . . . ?
C2 C43 C44A C48A 177.0(3) . . . . ?
C2 C43 C45A C46A -179.2(3) . . . . ?
C43 C44B C48B C47 -0.4(7) . . . . ?
C43 C45B C46B C47 -8.5(5) . . . . ?
C43 C44A C48A C47 5.0(5) . . . . ?
C43 C45A C46A C47 1.0(4) . . . . ?
C20 C30B C31B C32B 173.5(8) . . . . ?
C20 C30B C35B C34B -173.4(6) . . . . ?
C20 C30A C31A C32A -177.1(10) . . . . ?
C20 C30A C35A C34A 176.9(6) . . . . ?
C5 C6 C7 C8 0.1(2) . . . . ?
C5 C10 C9 C8 0.0(2) . . . . ?
C36 C37 C38 C39 -1.5(2) . . . . ?
C36 C41 C40 C39 -0.0(2) . . . . ?
C22 C23B C24B C25B 173.5(10) . . . . ?
C22 C23B C28B C27B -173.7(9) . . . . ?
C22 C23A C24A C25A -178.2(8) . . . . ?
C22 C23A C28A C27A -178.9(8) . . . . ?
C12 C13 C14 C15 0.1(2) . . . . ?
C12 C17 C16 C15 0.1(2) . . . . ?
C23B C24B C25B C26B -3.6(17) . . . . ?
C23B C28B C27B C26B 4.6(13) . . . . ?
C37 C38 C39 C40 2.9(2) . . . . ?
C37 C38 C39 C42 -174.1(2) . . . . ?
C30B C31B C32B C33B -0.4(12) . . . . ?
C30B C35B C34B C33B 0.5(8) . . . . ?
C6 C7 C8 C9 0.7(3) . . . . ?
C10 C9 C8 C7 -0.7(3) . . . . ?
C41 C40 C39 C38 -2.1(3) . . . . ?
C41 C40 C39 C42 175.0(2) . . . . ?
C13 C14 C15 C16 -1.4(3) . . . . ?
C13 C14 C15 C18 177.6(2) . . . . ?
C24B C25B C26B C27B -1.6(14) . . . . ?
C31B C32B C33B C34B -1.1(12) . . . . ?
C17 C16 C15 C14 1.3(3) . . . . ?
C17 C16 C15 C18 -177.7(2) . . . . ?
C28B C27B C26B C25B 0.9(13) . . . . ?
C32B C33B C34B C35B 1.0(10) . . . . ?
C23A C24A C25A C26A -1.0(11) . . . . ?
C23A C28A C27A C26A -4.8(11) . . . . ?
C24A C25A C26A C27A 3.1(9) . . . . ?
C25A C26A C27A C28A -0.3(8) . . . . ?
C30A C31A C32A C33A -1.4(13) . . . . ?
C30A C35A C34A C33A 1.8(8) . . . . ?
C31A C32A C33A C34A 0.6(13) . . . . ?
C32A C33A C34A C35A -0.7(10) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.206
_oxdiff_exptl_absorpt_empirical_full_min 0.801
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C43 C47 1 2
C47 C46B 1 1
C47 C46A 1 1
C44B C43 1 1
C44B C48B 1 2
C48B C47 1 1
C48B C44B 1 1
C45B C43 1 1
C45B C46B 1 2
C46B C45B 1 1
C44A C43 1 1
C44A C48A 1 2
C48A C47 1 1
C48A C44A 1 1
C46A C45A 1 2
C46A C45A 1 1
C45A C43 1 1

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0100 1.3773 0.0631 0.1385
2 0.0100 1.6788 0.5280 1.0559

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C23B C24B 0.0400
C23B C28B 0.0400
C23B C23A 0.0400
C23B C24A 0.0400
C23B C28A 0.0400
C30B C31B 0.0400
C30B C35B 0.0400
C30B C30A 0.0400
C30B C31A 0.0400
C30B C35A 0.0400
C24B C25B 0.0400
C24B C23A 0.0400
C24B C24A 0.0400
C24B C25A 0.0400
C24B C28A 0.0400
C31B C32B 0.0400
C31B C30A 0.0400
C31B C31A 0.0400
C31B C32A 0.0400
C31B C35A 0.0400
C28B C27B 0.0400
C28B C23A 0.0400
C28B C27A 0.0400
C28B C28A 0.0400
C26B C25B 0.0400
C26B C27B 0.0400
C26B C25A 0.0400
C26B C26A 0.0400
C26B C27A 0.0400
C44B C48B 0.0400
C44B C44A 0.0400
C44B C48A 0.0400
C32B C33B 0.0400
C32B C31A 0.0400
C32B C32A 0.0400
C32B C33A 0.0400
C32B C34A 0.0400
C25B C24A 0.0400
C25B C25A 0.0400
C25B C26A 0.0400
C25B C27A 0.0400
C35B C34B 0.0400
C35B C30A 0.0400
C35B C34A 0.0400
C35B C35A 0.0400
C27B C26A 0.0400
C27B C27A 0.0400
C27B C28A 0.0400
C48B C46B 0.0400
C48B C44A 0.0400
C48B C48A 0.0400
C45B C46B 0.0400
C45B C46A 0.0400
C45B C45A 0.0400
C46B C46A 0.0400
C46B C45A 0.0400
C34B C33B 0.0400
C34B C33A 0.0400
C34B C34A 0.0400
C34B C35A 0.0400
C33B C32A 0.0400
C33B C33A 0.0400
C33B C34A 0.0400
C44A C48A 0.0400
C46A C45A 0.0400
C23A C24A 0.0400
C23A C28A 0.0400
C24A C25A 0.0400
C25A C26A 0.0400
C26A C27A 0.0400
C27A C28A 0.0400
C30A C31A 0.0400
C30A C35A 0.0400
C31A C32A 0.0400
C32A C33A 0.0400
C33A C34A 0.0400
C34A C35A 0.0400

