# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

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

data_exp_798_bk_4
_database_code_depnum_ccdc_archive 'CCDC 2110747'
loop_
_audit_author_name
_audit_author_address
'Krishnan Rangan'
;BITS Pilani Hyderabad Campus
India
;
_audit_update_record             
;
2021-09-20 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_audit_creation_date             2021-02-17
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br, C19 H15 N2 S2, 0.5(C H4 O)'
_chemical_formula_sum            'C19.50 H17 Br N2 O0.50 S2'
_chemical_formula_weight         431.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C19 H13 Br N2 S2'
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'
Br Br -0.6763 1.2805 '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                   13.6130(2)
_cell_length_b                   18.6032(2)
_cell_length_c                   15.0166(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.2640(10)
_cell_angle_gamma                90
_cell_volume                     3802.84(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11702
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      79.3720
_cell_measurement_theta_min      3.8260
_shelx_estimated_absorpt_T_max   0.688
_shelx_estimated_absorpt_T_min   0.632
_exptl_absorpt_coefficient_mu    5.049
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15315
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.937
_diffrn_reflns_theta_min         3.783
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  29.00   0.50    3.10    --    0.00  57.00  60.00   98
  2  ω    -72.00  15.00   0.50    3.10    --    0.00 -37.00-120.00  174
  3  ω     19.00  44.00   0.50    3.10    --    0.00  37.00  90.00   50
  4  ω     43.00  68.00   0.50    3.10    --    0.00  57.00  60.00   50
  5  ω     98.00 196.00   0.50   12.30    --  107.20  30.00 -90.00  196
  6  ω    118.00 157.00   0.50   12.30    --  107.20  61.00  30.00   78
  7  ω    125.00 188.00   0.50   12.30    --  107.20  30.00-150.00  126
  8  ω    108.00 196.00   0.50   12.30    --  107.20  30.00   0.00  176
  9  ω     19.00 127.00   0.50   12.30    --  107.20 -82.00  30.00  216
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0885002000
_diffrn_orient_matrix_UB_12      -0.0396273000
_diffrn_orient_matrix_UB_13      0.0404546000
_diffrn_orient_matrix_UB_21      0.0688603000
_diffrn_orient_matrix_UB_22      -0.0596467000
_diffrn_orient_matrix_UB_23      0.0342201000
_diffrn_orient_matrix_UB_31      0.0147344000
_diffrn_orient_matrix_UB_32      0.0416247000
_diffrn_orient_matrix_UB_33      0.0879011000
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6974
_reflns_number_total             7340
_reflns_odcompleteness_completeness 92.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.481
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0626P)²+9.6035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1333
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C113(H11A,H11B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C10(H10), C3(H3), C102(H102), C15(H15), C6(H6), C16(H16), C103(H103),
 C106(H106), C110(H110), C00X(H00X), C11(H11), C19(H19), C116(H116), C115(H115),
  C17(H17), C7(H7), C111(H111), C12(H12), C8(H8), C108(H108), C117(H117),
 C118(H118), C107(H107), C112(H112), C18(H18)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br10 Br 0.70146(3) 0.79725(2) 0.36923(3) 0.02763(12) Uani 1 1 d . . . . .
Br1 Br 0.19522(3) 0.68264(2) 0.33407(3) 0.03078(12) Uani 1 1 d . . . . .
S1 S 0.44870(7) 0.38695(4) 0.33260(6) 0.02579(19) Uani 1 1 d . . . . .
S101 S 0.43603(7) 0.39960(4) -0.17482(6) 0.0284(2) Uani 1 1 d . . . . .
S2 S 0.75044(6) 0.46174(4) 0.46604(6) 0.02724(19) Uani 1 1 d . . . . .
S102 S 0.73940(7) 0.45387(5) -0.04281(7) 0.0327(2) Uani 1 1 d . . . . .
N1 N 0.5554(2) 0.51382(14) 0.40039(18) 0.0197(5) Uani 1 1 d . . . . .
N2 N 0.4878(2) 0.65232(14) 0.40843(18) 0.0191(5) Uani 1 1 d . . . . .
N101 N 0.5525(2) 0.51938(15) -0.10069(19) 0.0226(6) Uani 1 1 d . . . . .
N102 N 0.4972(2) 0.66007(14) -0.08478(19) 0.0216(6) Uani 1 1 d . . . . .
C1 C 0.4647(2) 0.53110(17) 0.3718(2) 0.0195(6) Uani 1 1 d . . . . .
C101 C 0.4628(3) 0.54083(17) -0.1272(2) 0.0213(6) Uani 1 1 d . . . . .
C4 C 0.6130(2) 0.56697(17) 0.4310(2) 0.0194(6) Uani 1 1 d . . . . .
C5 C 0.4040(3) 0.47372(17) 0.3357(2) 0.0212(6) Uani 1 1 d . . . . .
C2 C 0.4283(2) 0.60087(17) 0.3767(2) 0.0210(6) Uani 1 1 d . . . . .
H2 H 0.364545 0.611481 0.358471 0.025 Uiso 1 1 calc R . . . .
C10 C 0.7822(3) 0.59644(18) 0.4945(2) 0.0248(7) Uani 1 1 d . . . . .
H10 H 0.775037 0.646102 0.497245 0.030 Uiso 1 1 calc R . . . .
C14 C 0.4351(3) 0.74622(17) 0.5132(2) 0.0222(7) Uani 1 1 d . . . . .
C3 C 0.5797(2) 0.63773(17) 0.4349(2) 0.0209(6) Uani 1 1 d . . . . .
H3 H 0.620608 0.674205 0.455485 0.025 Uiso 1 1 calc R . . . .
C9 C 0.7107(2) 0.54953(17) 0.4619(2) 0.0210(6) Uani 1 1 d . . . . .
C104 C 0.6153(3) 0.56868(18) -0.0687(2) 0.0234(7) Uani 1 1 d . . . . .
C102 C 0.4327(3) 0.61255(18) -0.1174(2) 0.0235(7) Uani 1 1 d . . . . .
H102 H 0.369461 0.626690 -0.133168 0.028 Uiso 1 1 calc R . . . .
C15 C 0.3501(3) 0.72378(18) 0.5558(2) 0.0259(7) Uani 1 1 d . . . . .
H15 H 0.302619 0.698105 0.524363 0.031 Uiso 1 1 calc R . . . .
C114 C 0.4730(3) 0.75957(17) 0.0230(2) 0.0235(7) Uani 1 1 d . . . . .
C105 C 0.3971(3) 0.48760(18) -0.1654(2) 0.0255(7) Uani 1 1 d . . . . .
C113 C 0.4669(3) 0.73710(17) -0.0736(2) 0.0226(7) Uani 1 1 d . . . . .
H11A H 0.400090 0.743223 -0.095068 0.027 Uiso 1 1 calc R . . . .
H11B H 0.509352 0.767621 -0.108964 0.027 Uiso 1 1 calc R . . . .
C6 C 0.3097(3) 0.47822(18) 0.3004(2) 0.0243(7) Uani 1 1 d . . . . .
H6 H 0.273712 0.520551 0.295578 0.029 Uiso 1 1 calc R . . . .
C16 C 0.3357(3) 0.7397(2) 0.6455(3) 0.0329(8) Uani 1 1 d . . . . .
H16 H 0.279336 0.724007 0.674397 0.039 Uiso 1 1 calc R . . . .
C13 C 0.4512(2) 0.72759(16) 0.4169(2) 0.0213(6) Uani 1 1 d . . . . .
H13A H 0.389989 0.732678 0.384178 0.026 Uiso 1 1 calc R . . . .
H13B H 0.498688 0.760474 0.391322 0.026 Uiso 1 1 calc R . . . .
C103 C 0.5883(3) 0.64076(17) -0.0611(2) 0.0233(7) Uani 1 1 d . . . . .
H103 H 0.632812 0.674716 -0.039948 0.028 Uiso 1 1 calc R . . . .
C109 C 0.7115(3) 0.54401(18) -0.0397(2) 0.0250(7) Uani 1 1 d . . . . .
C106 C 0.3034(3) 0.49700(18) -0.1999(2) 0.0257(7) Uani 1 1 d . . . . .
H106 H 0.270281 0.540721 -0.201279 0.031 Uiso 1 1 calc R . . . .
C110 C 0.7877(3) 0.5838(2) -0.0022(3) 0.0298(8) Uani 1 1 d . . . . .
H110 H 0.786355 0.633360 0.005671 0.036 Uiso 1 1 calc R . . . .
C00X C 0.5540(3) 0.79794(19) 0.0539(3) 0.0282(8) Uani 1 1 d . . . . .
H00X H 0.605106 0.808799 0.015250 0.034 Uiso 1 1 calc R . . . .
C11 C 0.8672(3) 0.5588(2) 0.5231(3) 0.0305(8) Uani 1 1 d . . . . .
H11 H 0.922381 0.581354 0.546932 0.037 Uiso 1 1 calc R . . . .
C19 C 0.5059(3) 0.78441(18) 0.5601(3) 0.0272(7) Uani 1 1 d . . . . .
H19 H 0.563403 0.798668 0.531933 0.033 Uiso 1 1 calc R . . . .
C116 C 0.4025(3) 0.7649(2) 0.1702(3) 0.0366(9) Uani 1 1 d . . . . .
H116 H 0.351971 0.753854 0.209440 0.044 Uiso 1 1 calc R . . . .
O1 O -0.0053(3) 0.5801(3) 0.3198(4) 0.0800(14) Uani 1 1 d . . . . .
H1 H 0.041085 0.608023 0.315265 0.120 Uiso 1 1 calc GR . . . .
C115 C 0.3973(3) 0.74252(19) 0.0810(3) 0.0295(8) Uani 1 1 d . . . . .
H115 H 0.343400 0.716364 0.060865 0.035 Uiso 1 1 calc R . . . .
C17 C 0.4058(3) 0.7789(2) 0.6911(3) 0.0351(9) Uani 1 1 d . . . . .
H17 H 0.395739 0.790423 0.750642 0.042 Uiso 1 1 calc R . . . .
C7 C 0.2754(3) 0.4094(2) 0.2724(3) 0.0307(8) Uani 1 1 d . . . . .
H7 H 0.213501 0.401724 0.247812 0.037 Uiso 1 1 calc R . . . .
C111 C 0.8679(3) 0.5390(2) 0.0227(3) 0.0365(9) Uani 1 1 d . . . . .
H111 H 0.925603 0.556218 0.048316 0.044 Uiso 1 1 calc R . . . .
C12 C 0.8600(3) 0.4868(2) 0.5120(3) 0.0306(8) Uani 1 1 d . . . . .
H12 H 0.909290 0.454497 0.527740 0.037 Uiso 1 1 calc R . . . .
C8 C 0.3424(3) 0.35627(19) 0.2854(3) 0.0300(8) Uani 1 1 d . . . . .
H8 H 0.331492 0.308455 0.270185 0.036 Uiso 1 1 calc R . . . .
C108 C 0.3279(3) 0.3752(2) -0.2242(3) 0.0338(8) Uani 1 1 d . . . . .
H108 H 0.314042 0.328631 -0.242888 0.041 Uiso 1 1 calc R . . . .
C117 C 0.4828(3) 0.8034(2) 0.1992(3) 0.0354(9) Uani 1 1 d . . . . .
H117 H 0.485830 0.818352 0.258220 0.043 Uiso 1 1 calc R . . . .
C118 C 0.5592(3) 0.8202(2) 0.1426(3) 0.0325(8) Uani 1 1 d . . . . .
H118 H 0.613166 0.845995 0.163319 0.039 Uiso 1 1 calc R . . . .
C107 C 0.2641(3) 0.4310(2) -0.2332(3) 0.0335(8) Uani 1 1 d . . . . .
H107 H 0.201832 0.426734 -0.258278 0.040 Uiso 1 1 calc R . . . .
C112 C 0.8511(3) 0.4685(2) 0.0050(3) 0.0368(9) Uani 1 1 d . . . . .
H112 H 0.895912 0.432067 0.017741 0.044 Uiso 1 1 calc R . . . .
C18 C 0.4913(3) 0.8014(2) 0.6492(3) 0.0346(9) Uani 1 1 d . . . . .
H18 H 0.538284 0.827655 0.680444 0.042 Uiso 1 1 calc R . . . .
C20 C 0.0134(6) 0.5161(4) 0.2659(6) 0.097(3) Uani 1 1 d . . . . .
H20A H 0.032927 0.530367 0.207191 0.145 Uiso 1 1 calc GR . . . .
H20B H -0.045392 0.487729 0.262251 0.145 Uiso 1 1 calc GR . . . .
H20C H 0.064809 0.488263 0.293012 0.145 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C5 1.726(3) . ?
S1 C8 1.707(4) . ?
S101 C105 1.727(4) . ?
S101 C108 1.706(4) . ?
S2 C9 1.721(3) . ?
S2 C12 1.705(4) . ?
S102 C109 1.720(3) . ?
S102 C112 1.701(4) . ?
N1 C1 1.344(4) . ?
N1 C4 1.342(4) . ?
N2 C2 1.340(4) . ?
N2 C3 1.338(4) . ?
N2 C13 1.492(4) . ?
N101 C101 1.343(5) . ?
N101 C104 1.341(5) . ?
N102 C102 1.337(5) . ?
N102 C113 1.501(4) . ?
N102 C103 1.338(4) . ?
C1 C5 1.453(5) . ?
C1 C2 1.392(4) . ?
C101 C102 1.404(4) . ?
C101 C105 1.450(5) . ?
C4 C3 1.394(4) . ?
C4 C9 1.443(5) . ?
C5 C6 1.390(5) . ?
C10 C9 1.395(5) . ?
C10 C11 1.417(5) . ?
C14 C15 1.390(5) . ?
C14 C13 1.504(5) . ?
C14 C19 1.388(5) . ?
C104 C103 1.395(5) . ?
C104 C109 1.453(5) . ?
C15 C16 1.394(5) . ?
C114 C113 1.512(5) . ?
C114 C00X 1.392(5) . ?
C114 C115 1.389(5) . ?
C105 C106 1.386(5) . ?
C6 C7 1.425(5) . ?
C16 C17 1.381(6) . ?
C109 C110 1.391(5) . ?
C106 C107 1.428(5) . ?
C110 C111 1.421(5) . ?
C00X C118 1.397(5) . ?
C11 C12 1.355(5) . ?
C19 C18 1.389(6) . ?
C116 C115 1.405(6) . ?
C116 C117 1.376(6) . ?
O1 C20 1.463(9) . ?
C17 C18 1.390(6) . ?
C7 C8 1.358(6) . ?
C111 C112 1.358(5) . ?
C108 C107 1.360(6) . ?
C117 C118 1.381(6) . ?

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
C8 S1 C5 91.48(17) . . ?
C108 S101 C105 91.34(18) . . ?
C12 S2 C9 91.70(17) . . ?
C112 S102 C109 91.72(18) . . ?
C4 N1 C1 117.9(3) . . ?
C2 N2 C13 119.9(3) . . ?
C3 N2 C2 121.6(3) . . ?
C3 N2 C13 118.5(3) . . ?
C104 N101 C101 118.7(3) . . ?
C102 N102 C113 119.4(3) . . ?
C102 N102 C103 121.8(3) . . ?
C103 N102 C113 118.8(3) . . ?
N1 C1 C5 117.6(3) . . ?
N1 C1 C2 122.2(3) . . ?
C2 C1 C5 120.2(3) . . ?
N101 C101 C102 121.1(3) . . ?
N101 C101 C105 118.2(3) . . ?
C102 C101 C105 120.7(3) . . ?
N1 C4 C3 121.4(3) . . ?
N1 C4 C9 118.7(3) . . ?
C3 C4 C9 119.9(3) . . ?
C1 C5 S1 119.8(3) . . ?
C6 C5 S1 111.8(2) . . ?
C6 C5 C1 128.4(3) . . ?
N2 C2 C1 118.0(3) . . ?
C9 C10 C11 111.4(3) . . ?
C15 C14 C13 119.9(3) . . ?
C19 C14 C15 119.9(3) . . ?
C19 C14 C13 120.2(3) . . ?
N2 C3 C4 118.9(3) . . ?
C4 C9 S2 120.9(2) . . ?
C10 C9 S2 111.2(3) . . ?
C10 C9 C4 127.8(3) . . ?
N101 C104 C103 121.3(3) . . ?
N101 C104 C109 117.6(3) . . ?
C103 C104 C109 121.1(3) . . ?
N102 C102 C101 118.4(3) . . ?
C14 C15 C16 120.2(4) . . ?
C00X C114 C113 120.1(3) . . ?
C115 C114 C113 120.1(3) . . ?
C115 C114 C00X 119.8(3) . . ?
C101 C105 S101 119.4(3) . . ?
C106 C105 S101 111.8(3) . . ?
C106 C105 C101 128.8(3) . . ?
N102 C113 C114 110.9(3) . . ?
C5 C6 C7 111.1(3) . . ?
C17 C16 C15 119.5(4) . . ?
N2 C13 C14 110.4(3) . . ?
N102 C103 C104 118.7(3) . . ?
C104 C109 S102 119.9(3) . . ?
C110 C109 S102 111.4(3) . . ?
C110 C109 C104 128.5(3) . . ?
C105 C106 C107 111.4(3) . . ?
C109 C110 C111 111.4(3) . . ?
C114 C00X C118 120.4(4) . . ?
C12 C11 C10 113.1(3) . . ?
C14 C19 C18 120.2(4) . . ?
C117 C116 C115 119.5(4) . . ?
C114 C115 C116 119.8(4) . . ?
C16 C17 C18 120.8(4) . . ?
C8 C7 C6 113.2(3) . . ?
C112 C111 C110 112.8(4) . . ?
C11 C12 S2 112.5(3) . . ?
C7 C8 S1 112.5(3) . . ?
C107 C108 S101 112.9(3) . . ?
C116 C117 C118 121.5(4) . . ?
C117 C118 C00X 119.0(4) . . ?
C108 C107 C106 112.6(4) . . ?
C111 C112 S102 112.7(3) . . ?
C19 C18 C17 119.4(4) . . ?

_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 1.626
_oxdiff_exptl_absorpt_empirical_full_min 0.713

####################################################################### 
# 
# 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_exp_845_bk_s2_autored
_database_code_depnum_ccdc_archive 'CCDC 2168277'
loop_
_audit_author_name
_audit_author_address
'Krishnan Rangan'
;Birla Institute of Technology and Science Pilani Hyderabad Campus
India
;
_audit_update_record             
;
2022-04-22 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_audit_creation_date             2021-07-01
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H15 N2 S2, C6 H2 N3 O7'
_chemical_formula_sum            'C25 H17 N5 O7 S2'
_chemical_formula_weight         563.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25 H17 N5 O7 S2'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.0779(3)
_cell_length_b                   20.0433(3)
_cell_length_c                   14.3377(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.423(2)
_cell_angle_gamma                90
_cell_volume                     4836.20(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9226
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      79.1970
_cell_measurement_theta_min      4.0780
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.704
_exptl_absorpt_coefficient_mu    2.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14206
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.838
_diffrn_reflns_theta_min         4.047
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     64.00  89.00   0.50    5.91    --    0.00  37.00 120.00   50
  2  ω    -18.00  68.00   0.50    5.91    --    0.00  37.00   0.00  172
  3  ω      4.00  30.00   0.50    5.91    --    0.00  77.00-120.00   52
  4  ω     29.00  86.00   0.50    5.91    --    0.00  77.00   0.00  114
  5  ω     -6.00  34.00   0.50    5.91    --    0.00  37.00 120.00   80
  6  ω     33.00 134.00   0.50   23.64    --  107.20 -15.00 -90.00  202
  7  ω     19.00 138.00   0.50   23.64    --  107.20 -82.00 -90.00  238
  8  ω     94.00 153.00   0.50   23.64    --  107.20  45.00  60.00  118
  9  ω     96.00 122.00   0.50   23.64    --  107.20 -61.00 -60.00   52
 10  ω     41.00  67.00   0.50   23.64    --  107.20 -61.00 -60.00   52
 11  ω     20.00 126.00   0.50   23.64    --  107.20 -30.00  60.00  212
 12  ω     47.00  97.00   0.50   23.64    --  107.20 -77.00-180.00  100
 13  ω     18.00 124.00   0.50   23.64    --  107.20 -61.00 -90.00  212
 14  ω     50.00  76.00   0.50   23.64    --  107.20 -15.00  30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0212849000
_diffrn_orient_matrix_UB_12      0.0647764000
_diffrn_orient_matrix_UB_13      0.0423376000
_diffrn_orient_matrix_UB_21      -0.0671498000
_diffrn_orient_matrix_UB_22      -0.0368272000
_diffrn_orient_matrix_UB_23      0.0208213000
_diffrn_orient_matrix_UB_31      0.0585319000
_diffrn_orient_matrix_UB_32      -0.0188494000
_diffrn_orient_matrix_UB_33      0.1053030000
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4587
_reflns_number_total             5121
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0907P)²+3.2475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1451
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C6(H6), C10(H10), C2(H2), C3(H3), C22(H22), C19(H19), C15(H15),
 C18(H18), C11(H11), C7(H7), C16(H16), C12(H12), C17(H17), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.63563(2) 0.46581(2) 0.73458(3) 0.02747(15) Uani 1 1 d . . . . .
S1 S 0.47313(3) 0.64920(3) 0.59500(4) 0.03286(16) Uani 1 1 d . . . . .
O1 O 0.14690(8) 0.41760(8) 0.51957(10) 0.0365(3) Uani 1 1 d . . . . .
O5 O -0.18109(8) 0.49352(8) 0.20144(10) 0.0363(3) Uani 1 1 d . . . . .
O4 O -0.13072(9) 0.59244(7) 0.23711(11) 0.0369(3) Uani 1 1 d . . . . .
N2 N 0.34867(8) 0.41871(8) 0.50646(11) 0.0234(3) Uani 1 1 d . . . . .
N1 N 0.47259(8) 0.50306(8) 0.60026(10) 0.0230(3) Uani 1 1 d . . . . .
N4 N -0.12691(9) 0.53172(8) 0.25004(11) 0.0270(3) Uani 1 1 d . . . . .
O6 O 0.09059(11) 0.31738(8) 0.36492(12) 0.0476(4) Uani 1 1 d . . . . .
N3 N 0.13550(9) 0.56460(9) 0.50345(12) 0.0309(4) Uani 1 1 d . . . . .
N5 N 0.03486(11) 0.33616(9) 0.38688(12) 0.0327(4) Uani 1 1 d . . . . .
O3 O 0.12382(11) 0.62353(9) 0.48772(16) 0.0582(5) Uani 1 1 d . . . . .
O7 O -0.01070(12) 0.29900(9) 0.40451(17) 0.0590(5) Uani 1 1 d . . . . .
O2 O 0.19692(10) 0.54296(10) 0.56535(15) 0.0604(5) Uani 1 1 d . . . . .
C4 C 0.48158(10) 0.43678(10) 0.61289(12) 0.0232(4) Uani 1 1 d . . . . .
C1 C 0.40170(10) 0.52730(9) 0.54260(12) 0.0238(4) Uani 1 1 d . . . . .
C24 C -0.04843(11) 0.43373(9) 0.32737(12) 0.0248(4) Uani 1 1 d . . . . .
H24 H -0.090700 0.405403 0.288922 0.030 Uiso 1 1 calc R . . . .
C6 C 0.32696(11) 0.63659(10) 0.47119(13) 0.0268(4) Uani 1 1 d . . . . .
H6 H 0.277291 0.618191 0.430146 0.032 Uiso 1 1 calc R . . . .
C23 C -0.05622(10) 0.50315(9) 0.32215(12) 0.0229(3) Uani 1 1 d . . . . .
C10 C 0.58149(10) 0.34589(10) 0.70049(13) 0.0264(4) Uani 1 1 d . . . . .
H10 H 0.547273 0.308672 0.676329 0.032 Uiso 1 1 calc R . . . .
C2 C 0.33749(10) 0.48464(10) 0.49382(12) 0.0244(4) Uani 1 1 d . . . . .
H2 H 0.287304 0.502175 0.452817 0.029 Uiso 1 1 calc R . . . .
C3 C 0.41900(10) 0.39309(9) 0.56489(12) 0.0238(4) Uani 1 1 d . . . . .
H3 H 0.426048 0.346209 0.573396 0.029 Uiso 1 1 calc R . . . .
C22 C 0.00488(11) 0.54446(9) 0.37949(12) 0.0240(4) Uani 1 1 d . . . . .
H22 H -0.001003 0.591533 0.373189 0.029 Uiso 1 1 calc R . . . .
C9 C 0.55866(10) 0.41142(9) 0.67714(12) 0.0232(4) Uani 1 1 d . . . . .
C14 C 0.30275(10) 0.32869(9) 0.38104(12) 0.0248(4) Uani 1 1 d . . . . .
C20 C 0.08832(10) 0.44615(10) 0.45846(12) 0.0257(4) Uani 1 1 d . . . . .
C5 C 0.39314(11) 0.59905(10) 0.53117(13) 0.0256(4) Uani 1 1 d . . . . .
C25 C 0.02225(11) 0.40830(9) 0.38984(13) 0.0250(4) Uani 1 1 d . . . . .
C21 C 0.07425(10) 0.51729(10) 0.44569(13) 0.0242(4) Uani 1 1 d . . . . .
C19 C 0.33462(11) 0.26552(10) 0.40876(13) 0.0280(4) Uani 1 1 d . . . . .
H19 H 0.341232 0.248577 0.473199 0.034 Uiso 1 1 calc R . . . .
C13 C 0.28175(10) 0.37160(10) 0.45385(14) 0.0279(4) Uani 1 1 d . . . . .
H13A H 0.232965 0.397370 0.417540 0.033 Uiso 1 1 calc R . . . .
H13B H 0.271061 0.342958 0.503767 0.033 Uiso 1 1 calc R . . . .
C15 C 0.29215(11) 0.35309(10) 0.28571(14) 0.0289(4) Uani 1 1 d . . . . .
H15 H 0.269740 0.396059 0.265878 0.035 Uiso 1 1 calc R . . . .
C18 C 0.35690(11) 0.22690(10) 0.34308(15) 0.0324(4) Uani 1 1 d . . . . .
H18 H 0.378757 0.183729 0.362593 0.039 Uiso 1 1 calc R . . . .
C11 C 0.66210(11) 0.34097(11) 0.76480(14) 0.0321(4) Uani 1 1 d . . . . .
H11 H 0.688219 0.299784 0.788461 0.039 Uiso 1 1 calc R . . . .
C7 C 0.34492(13) 0.70559(11) 0.48073(15) 0.0352(4) Uani 1 1 d . . . . .
H7 H 0.308024 0.739247 0.446397 0.042 Uiso 1 1 calc R . . . .
C16 C 0.31443(12) 0.31441(11) 0.22008(14) 0.0336(4) Uani 1 1 d . . . . .
H16 H 0.307294 0.330954 0.155267 0.040 Uiso 1 1 calc R . . . .
C12 C 0.69823(11) 0.40135(11) 0.78917(13) 0.0315(4) Uani 1 1 d . . . . .
H12 H 0.752202 0.407057 0.831739 0.038 Uiso 1 1 calc R . . . .
C17 C 0.34723(12) 0.25141(11) 0.24899(15) 0.0339(4) Uani 1 1 d . . . . .
H17 H 0.362976 0.225223 0.204197 0.041 Uiso 1 1 calc R . . . .
C8 C 0.42057(14) 0.71883(11) 0.54420(16) 0.0365(4) Uani 1 1 d . . . . .
H8 H 0.441697 0.762664 0.558521 0.044 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 C9 1.7221(18) . ?
S2 C12 1.707(2) . ?
S1 C5 1.7240(19) . ?
S1 C8 1.696(2) . ?
O1 C20 1.241(2) . ?
O5 N4 1.238(2) . ?
O4 N4 1.229(2) . ?
N2 C2 1.339(2) . ?
N2 C3 1.343(2) . ?
N2 C13 1.502(2) . ?
N1 C4 1.343(3) . ?
N1 C1 1.337(2) . ?
N4 C23 1.437(2) . ?
O6 N5 1.220(2) . ?
N3 O3 1.206(2) . ?
N3 O2 1.220(2) . ?
N3 C21 1.463(2) . ?
N5 O7 1.204(2) . ?
N5 C25 1.467(3) . ?
C4 C3 1.397(2) . ?
C4 C9 1.453(2) . ?
C1 C2 1.405(2) . ?
C1 C5 1.449(3) . ?
C24 C23 1.398(3) . ?
C24 C25 1.363(2) . ?
C6 C5 1.409(3) . ?
C6 C7 1.416(3) . ?
C23 C22 1.385(2) . ?
C10 C9 1.381(3) . ?
C10 C11 1.415(2) . ?
C22 C21 1.379(2) . ?
C14 C19 1.388(3) . ?
C14 C13 1.504(2) . ?
C14 C15 1.397(2) . ?
C20 C25 1.453(2) . ?
C20 C21 1.448(3) . ?
C19 C18 1.388(3) . ?
C15 C16 1.388(3) . ?
C18 C17 1.385(3) . ?
C11 C12 1.359(3) . ?
C7 C8 1.364(3) . ?
C16 C17 1.392(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 S2 C9 91.42(9) . . ?
C8 S1 C5 91.27(10) . . ?
C2 N2 C3 121.56(15) . . ?
C2 N2 C13 119.88(15) . . ?
C3 N2 C13 118.56(16) . . ?
C1 N1 C4 118.97(15) . . ?
O5 N4 C23 118.13(16) . . ?
O4 N4 O5 122.57(16) . . ?
O4 N4 C23 119.28(16) . . ?
O3 N3 O2 122.32(18) . . ?
O3 N3 C21 118.95(17) . . ?
O2 N3 C21 118.73(18) . . ?
O6 N5 C25 117.60(17) . . ?
O7 N5 O6 123.81(19) . . ?
O7 N5 C25 118.58(18) . . ?
N1 C4 C3 121.16(16) . . ?
N1 C4 C9 118.20(16) . . ?
C3 C4 C9 120.64(17) . . ?
N1 C1 C2 121.17(17) . . ?
N1 C1 C5 117.97(16) . . ?
C2 C1 C5 120.85(16) . . ?
C25 C24 C23 117.35(17) . . ?
C5 C6 C7 110.43(17) . . ?
C24 C23 N4 118.75(16) . . ?
C22 C23 N4 119.72(16) . . ?
C22 C23 C24 121.36(16) . . ?
C9 C10 C11 111.70(17) . . ?
N2 C2 C1 118.47(16) . . ?
N2 C3 C4 118.64(17) . . ?
C21 C22 C23 120.01(17) . . ?
C4 C9 S2 120.14(14) . . ?
C10 C9 S2 111.62(13) . . ?
C10 C9 C4 128.24(17) . . ?
C19 C14 C13 120.43(16) . . ?
C19 C14 C15 119.58(17) . . ?
C15 C14 C13 119.96(17) . . ?
O1 C20 C25 121.06(18) . . ?
O1 C20 C21 127.49(18) . . ?
C21 C20 C25 111.43(15) . . ?
C1 C5 S1 118.97(14) . . ?
C6 C5 S1 111.91(14) . . ?
C6 C5 C1 129.10(17) . . ?
C24 C25 N5 117.89(17) . . ?
C24 C25 C20 126.22(18) . . ?
C20 C25 N5 115.86(16) . . ?
C22 C21 N3 116.34(17) . . ?
C22 C21 C20 123.34(16) . . ?
C20 C21 N3 120.32(16) . . ?
C18 C19 C14 120.51(17) . . ?
N2 C13 C14 110.28(14) . . ?
C16 C15 C14 119.84(18) . . ?
C17 C18 C19 119.90(19) . . ?
C12 C11 C10 112.92(18) . . ?
C8 C7 C6 113.16(18) . . ?
C15 C16 C17 120.16(18) . . ?
C11 C12 S2 112.34(14) . . ?
C18 C17 C16 120.00(18) . . ?
C7 C8 S1 113.23(17) . . ?

_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 4.393
_oxdiff_exptl_absorpt_empirical_full_min 0.554
