# Supplementary Information (SI) for CrystEngComm.
# 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_kkb-nrblcdi2
_database_code_depnum_ccdc_archive 'CCDC 2371128'
loop_
_audit_author_name
_audit_author_address
'Dr. Dr. Girijesh Kumar'
;University of Allahabad
India
;
_audit_update_record             
;
2024-07-16 deposited with the CCDC.	2024-11-01 downloaded from the CCDC.
;
_audit_creation_date             2024-05-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H22 Cd N5 O9 S, 2[C4H9NO]'
_chemical_formula_sum            'C40 H40 Cd N7 O11 S'
_chemical_formula_weight         939.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cd C H N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   37.8579(8)
_cell_length_b                   9.96330(10)
_cell_length_c                   28.3070(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.014(2)
_cell_angle_gamma                90
_cell_volume                     10094.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    34729
_cell_measurement_temperature    220(80)
_cell_measurement_theta_max      27.2200
_cell_measurement_theta_min      3.3160
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3848
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            68409
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.453
_diffrn_reflns_theta_min         3.124
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220(80)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00 -21.00   0.50   12.00    --   -9.79 126.00  33.00   62
  2  ω    -44.00 -14.00   0.50   12.00    --   -9.79 146.00-159.00   60
  3  ω     19.00  44.00   0.50   12.00    --   10.07-146.00 148.00   50
  4  ω     29.00  59.00   0.50   12.00    --   10.07-126.00 -44.00   60
  5  ω      4.00  30.00   0.50   12.00    --   -9.79  38.00 150.00   52
  6  ω    -80.00   1.00   0.50   12.00    --   -9.79 -19.00 -30.00  162
  7  ω      4.00  30.00   0.50   12.00    --   -9.79  38.00-150.00   52
  8  ω    -56.00 -31.00   0.50   12.00    --   -9.79 125.00 -60.00   50
  9  ω    -22.00   3.00   0.50   12.00    --   -9.79  38.00 150.00   50
 10  ω    -69.00   4.00   0.50   12.00    --   -9.79 -38.00 -90.00  146
 11  ω    -26.00  -1.00   0.50   12.00    --   -9.79 -38.00 120.00   50
 12  ω    -35.00  -2.00   0.50   12.00    --   10.07 124.00  39.45   66
 13  ω     -7.00  35.00   0.50   12.00    --   10.07 -99.00  60.00   84
 14  ω     -6.00  73.00   0.50   12.00    --   10.07  57.00-120.00  158
 15  ω      3.00  58.00   0.50   12.00    --   10.07-125.00-180.00  110
 16  ω    -33.00  -2.00   0.50   12.00    --   10.07 124.00-102.66   62
 17  ω    -30.00  -5.00   0.50   12.00    --   10.07 121.00-164.24   50
 18  ω    -58.00   3.00   0.50   12.00    --   10.07 -19.00  60.00  122
 19  ω     -2.00  38.00   0.50   12.00    --   10.07  19.00-120.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0066900000
_diffrn_orient_matrix_UB_12      0.0040678000
_diffrn_orient_matrix_UB_13      -0.0206322000
_diffrn_orient_matrix_UB_21      -0.0183632000
_diffrn_orient_matrix_UB_22      -0.0110955000
_diffrn_orient_matrix_UB_23      -0.0165868000
_diffrn_orient_matrix_UB_31      -0.0032704000
_diffrn_orient_matrix_UB_32      0.0702008000
_diffrn_orient_matrix_UB_33      -0.0014061000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8330
_reflns_number_total             10864
_reflns_odcompleteness_completeness 96.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         10864
_refine_ls_number_restraints     495
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.049
_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)+(0.0685P)²+13.2197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1367
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Rotating group:
 O1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C7(H7), C3(H3), C5(H5), C30(H30), C31(H31), C23(H23), C13(H13),
 C19(H19), C29(H29), C32(H32), C16(H16), C20(H20), C17(H17), C12(H12), C22(H22),
  C9(H9), C26(H26), C25(H25), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.46671(2) 0.22907(2) 0.37360(2) 0.02825(9) Uani 1 1 d . U . . .
S1 S 0.74647(2) 0.36156(11) 0.80178(3) 0.0482(2) Uani 1 1 d . U . . .
O4 O 0.47272(6) 0.9786(2) 0.37445(8) 0.0362(5) Uani 1 1 d . U . . .
O2 O 0.46697(6) 0.4790(2) 0.38005(8) 0.0401(6) Uani 1 1 d . U . . .
O5 O 0.43612(6) 1.08572(19) 0.30842(8) 0.0334(5) Uani 1 1 d . U . . .
O1 O 0.42136(7) 0.1915(3) 0.41078(9) 0.0532(7) Uani 1 1 d . U . . .
H1A H 0.404561 0.130563 0.393874 0.080 Uiso 1 1 d R U . . .
H1B H 0.407129 0.264396 0.409288 0.080 Uiso 1 1 d R U . . .
O3 O 0.43065(7) 0.3716(2) 0.31448(9) 0.0485(6) Uani 1 1 d . U . . .
O8 O 0.60766(6) 0.0705(3) 0.60886(9) 0.0491(6) Uani 1 1 d . U . . .
N4 N 0.97971(8) 0.2545(2) 0.65157(10) 0.0349(6) Uani 1 1 d . U . . .
N1 N 0.50909(8) 0.2252(3) 0.45470(10) 0.0351(6) Uani 1 1 d . U . . .
O7 O 0.34924(8) 0.6187(3) 0.17272(10) 0.0682(9) Uani 1 1 d . U . . .
N3 N 0.87478(7) 0.2888(3) 0.72488(11) 0.0408(7) Uani 1 1 d . U . . .
O9 O 0.84703(7) 0.2343(3) 0.64227(11) 0.0687(9) Uani 1 1 d . U . . .
N5 N 0.36179(8) 0.7263(3) 0.19096(11) 0.0435(7) Uani 1 1 d . U . . .
O6 O 0.35134(9) 0.8335(3) 0.17104(10) 0.0725(9) Uani 1 1 d . U . . .
N2 N 0.61925(7) 0.2958(3) 0.61240(10) 0.0404(7) Uani 1 1 d . U . . .
H2 H 0.612836 0.370092 0.595642 0.048 Uiso 1 1 calc R U . . .
C1 C 0.44333(8) 0.4779(3) 0.33713(12) 0.0313(7) Uani 1 1 d . U . . .
C7 C 0.40299(8) 0.6059(3) 0.26331(11) 0.0295(6) Uani 1 1 d . U . . .
H7 H 0.392787 0.524635 0.247966 0.035 Uiso 1 1 calc R U . . .
C4 C 0.43261(8) 0.8492(3) 0.30784(11) 0.0255(6) Uani 1 1 d . U . . .
C3 C 0.44518(8) 0.7279(3) 0.33197(11) 0.0244(6) Uani 1 1 d . U . . .
H3 H 0.463777 0.727936 0.363520 0.029 Uiso 1 1 calc R U . . .
C8 C 0.44858(8) 0.9793(3) 0.33195(11) 0.0278(6) Uani 1 1 d . U . . .
C5 C 0.40506(8) 0.8482(3) 0.26122(11) 0.0276(6) Uani 1 1 d . U . . .
H5 H 0.396190 0.928989 0.244396 0.033 Uiso 1 1 calc R U . . .
C6 C 0.39107(8) 0.7273(3) 0.24023(11) 0.0294(6) Uani 1 1 d . U . . .
C15 C 0.64849(8) 0.3045(4) 0.65867(12) 0.0377(7) Uani 1 1 d . U . . .
C2 C 0.43052(8) 0.6072(3) 0.30991(11) 0.0278(6) Uani 1 1 d . U . . .
C18 C 0.70670(8) 0.3402(4) 0.74746(12) 0.0394(8) Uani 1 1 d . U . . .
C24 C 0.84308(8) 0.3031(3) 0.73998(12) 0.0372(7) Uani 1 1 d . U . . .
C30 C 0.97438(9) 0.3378(3) 0.68487(12) 0.0368(7) Uani 1 1 d . U . . .
H30 H 0.993706 0.397375 0.701396 0.044 Uiso 1 1 calc R U . . .
C31 C 0.95197(9) 0.1682(4) 0.62817(13) 0.0414(8) Uani 1 1 d . U . . .
H31 H 0.955661 0.107408 0.604799 0.050 Uiso 1 1 calc R U . . .
C23 C 0.84861(9) 0.3039(3) 0.79097(12) 0.0365(7) Uani 1 1 d . U . . .
H23 H 0.872854 0.293361 0.813735 0.044 Uiso 1 1 calc R U . . .
C13 C 0.52135(9) 0.3316(4) 0.48341(12) 0.0395(8) Uani 1 1 d . U . . .
H13 H 0.509724 0.414885 0.473015 0.047 Uiso 1 1 calc R U . . .
C28 C 0.91276(9) 0.2547(3) 0.67258(12) 0.0381(7) Uani 1 1 d . U . . .
C19 C 0.69414(9) 0.2145(4) 0.73146(13) 0.0414(8) Uani 1 1 d . U . . .
H19 H 0.705446 0.140080 0.750936 0.050 Uiso 1 1 calc R U . . .
C29 C 0.94117(9) 0.3414(4) 0.69672(13) 0.0409(8) Uani 1 1 d . U . . .
H29 H 0.938395 0.402024 0.720721 0.049 Uiso 1 1 calc R U . . .
C32 C 0.91847(10) 0.1665(4) 0.63750(13) 0.0459(8) Uani 1 1 d . U . . .
H32 H 0.899554 0.106117 0.620331 0.055 Uiso 1 1 calc R U . . .
C21 C 0.78303(9) 0.3365(3) 0.77599(12) 0.0388(8) Uani 1 1 d . U . . .
C16 C 0.66040(9) 0.4327(4) 0.67602(14) 0.0457(8) Uani 1 1 d . U . . .
H16 H 0.648675 0.507804 0.657369 0.055 Uiso 1 1 calc R U . . .
C20 C 0.66516(9) 0.1938(4) 0.68728(12) 0.0391(8) Uani 1 1 d . U . . .
H20 H 0.656887 0.106396 0.676772 0.047 Uiso 1 1 calc R U . . .
C17 C 0.68907(8) 0.4509(4) 0.72004(13) 0.0435(8) Uani 1 1 d . U . . .
H17 H 0.696750 0.538085 0.731591 0.052 Uiso 1 1 calc R U . . .
C12 C 0.55063(9) 0.3253(4) 0.52815(12) 0.0419(8) Uani 1 1 d . U . . .
H12 H 0.558373 0.402856 0.547676 0.050 Uiso 1 1 calc R U . . .
C14 C 0.60028(9) 0.1842(4) 0.59155(12) 0.0401(8) Uani 1 1 d . U . . .
C22 C 0.81882(8) 0.3201(4) 0.80860(12) 0.0371(7) Uani 1 1 d . U . . .
H22 H 0.823037 0.319785 0.843211 0.045 Uiso 1 1 calc R U . . .
C11 C 0.56824(9) 0.2051(4) 0.54378(13) 0.0397(8) Uani 1 1 d . U . . .
C27 C 0.87523(10) 0.2578(4) 0.67857(14) 0.0447(8) Uani 1 1 d . U . . .
C9 C 0.52545(12) 0.1094(4) 0.47067(15) 0.0658(13) Uani 1 1 d . U . . .
H9 H 0.516296 0.032440 0.451340 0.079 Uiso 1 1 calc R U . . .
C26 C 0.77753(10) 0.3360(5) 0.72567(14) 0.0626(12) Uani 1 1 d . U . . .
H26 H 0.753250 0.347154 0.703050 0.075 Uiso 1 1 calc R U . . .
C25 C 0.80699(10) 0.3193(5) 0.70764(14) 0.0641(12) Uani 1 1 d . U . . .
H25 H 0.802507 0.319044 0.672968 0.077 Uiso 1 1 calc R U . . .
C10 C 0.55519(13) 0.0946(4) 0.51404(15) 0.0697(13) Uani 1 1 d . U . . .
H10 H 0.566419 0.010193 0.523216 0.084 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
Cd1 O4 2.506(2) 1_545 ?
Cd1 O2 2.496(2) . ?
Cd1 O5 2.322(2) 1_545 ?
Cd1 O1 2.318(3) . ?
Cd1 O3 2.279(2) . ?
Cd1 N4 2.364(3) 7_656 ?
Cd1 N1 2.334(3) . ?
Cd1 C8 2.744(3) 1_545 ?
S1 C18 1.780(3) . ?
S1 C21 1.780(4) . ?
O4 C8 1.252(3) . ?
O2 C1 1.252(3) . ?
O5 C8 1.260(3) . ?
O1 H1A 0.8965 . ?
O1 H1B 0.8971 . ?
O3 C1 1.250(4) . ?
O8 C14 1.230(4) . ?
N4 C30 1.320(4) . ?
N4 C31 1.352(4) . ?
N1 C13 1.325(4) . ?
N1 C9 1.318(4) . ?
O7 N5 1.217(4) . ?
N3 C24 1.406(4) . ?
N3 C27 1.352(5) . ?
O9 C27 1.239(4) . ?
N5 O6 1.213(4) . ?
N5 C6 1.472(4) . ?
N2 H2 0.8700 . ?
N2 C15 1.415(4) . ?
N2 C14 1.350(5) . ?
C1 C2 1.498(4) . ?
C7 H7 0.9400 . ?
C7 C6 1.380(4) . ?
C7 C2 1.389(4) . ?
C4 C3 1.394(4) . ?
C4 C8 1.498(4) . ?
C4 C5 1.390(4) . ?
C3 H3 0.9400 . ?
C3 C2 1.385(4) . ?
C5 H5 0.9400 . ?
C5 C6 1.370(4) . ?
C15 C16 1.389(5) . ?
C15 C20 1.392(5) . ?
C18 C19 1.363(5) . ?
C18 C17 1.388(5) . ?
C24 C23 1.389(5) . ?
C24 C25 1.384(4) . ?
C30 H30 0.9400 . ?
C30 C29 1.403(5) . ?
C31 H31 0.9400 . ?
C31 C32 1.377(5) . ?
C23 H23 0.9400 . ?
C23 C22 1.383(5) . ?
C13 H13 0.9400 . ?
C13 C12 1.387(4) . ?
C28 C29 1.375(5) . ?
C28 C32 1.395(5) . ?
C28 C27 1.485(5) . ?
C19 H19 0.9400 . ?
C19 C20 1.384(4) . ?
C29 H29 0.9400 . ?
C32 H32 0.9400 . ?
C21 C22 1.378(4) . ?
C21 C26 1.371(5) . ?
C16 H16 0.9400 . ?
C16 C17 1.372(4) . ?
C20 H20 0.9400 . ?
C17 H17 0.9400 . ?
C12 H12 0.9400 . ?
C12 C11 1.371(5) . ?
C14 C11 1.508(4) . ?
C22 H22 0.9400 . ?
C11 C10 1.376(5) . ?
C9 H9 0.9400 . ?
C9 C10 1.377(5) . ?
C26 H26 0.9400 . ?
C26 C25 1.380(5) . ?
C25 H25 0.9400 . ?
C10 H10 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 C8 27.10(7) 1_545 1_545 ?
O2 Cd1 O4 174.07(7) . 1_545 ?
O2 Cd1 C8 158.53(8) . 1_545 ?
O5 Cd1 O4 54.21(7) 1_545 1_545 ?
O5 Cd1 O2 131.34(7) 1_545 . ?
O5 Cd1 N4 93.32(8) 1_545 7_656 ?
O5 Cd1 N1 140.93(8) 1_545 . ?
O5 Cd1 C8 27.19(8) 1_545 1_545 ?
O1 Cd1 O4 85.01(9) . 1_545 ?
O1 Cd1 O2 96.53(9) . . ?
O1 Cd1 O5 90.57(9) . 1_545 ?
O1 Cd1 N4 169.43(9) . 7_656 ?
O1 Cd1 N1 85.65(9) . . ?
O1 Cd1 C8 85.98(10) . 1_545 ?
O3 Cd1 O4 131.19(7) . 1_545 ?
O3 Cd1 O2 54.50(7) . . ?
O3 Cd1 O5 77.02(8) . 1_545 ?
O3 Cd1 O1 94.53(10) . . ?
O3 Cd1 N4 95.91(10) . 7_656 ?
O3 Cd1 N1 142.03(9) . . ?
O3 Cd1 C8 104.10(8) . 1_545 ?
N4 Cd1 O4 89.30(8) 7_656 1_545 ?
N4 Cd1 O2 88.27(8) 7_656 . ?
N4 Cd1 C8 93.01(9) 7_656 1_545 ?
N1 Cd1 O4 86.72(8) . 1_545 ?
N1 Cd1 O2 87.69(8) . . ?
N1 Cd1 N4 85.14(10) . 7_656 ?
N1 Cd1 C8 113.77(9) . 1_545 ?
C18 S1 C21 100.42(15) . . ?
C8 O4 Cd1 87.12(17) . 1_565 ?
C1 O2 Cd1 86.33(17) . . ?
C8 O5 Cd1 95.39(17) . 1_565 ?
Cd1 O1 H1A 111.6 . . ?
Cd1 O1 H1B 111.7 . . ?
H1A O1 H1B 102.3 . . ?
C1 O3 Cd1 96.51(19) . . ?
C30 N4 Cd1 121.2(2) . 7_656 ?
C30 N4 C31 118.3(3) . . ?
C31 N4 Cd1 120.1(2) . 7_656 ?
C13 N1 Cd1 125.5(2) . . ?
C9 N1 Cd1 116.6(2) . . ?
C9 N1 C13 117.3(3) . . ?
C27 N3 C24 126.8(3) . . ?
O7 N5 C6 118.5(3) . . ?
O6 N5 O7 123.8(3) . . ?
O6 N5 C6 117.7(3) . . ?
C15 N2 H2 116.6 . . ?
C14 N2 H2 116.6 . . ?
C14 N2 C15 126.8(3) . . ?
O2 C1 C2 120.1(3) . . ?
O3 C1 O2 122.6(3) . . ?
O3 C1 C2 117.3(3) . . ?
C6 C7 H7 121.0 . . ?
C6 C7 C2 118.0(3) . . ?
C2 C7 H7 121.0 . . ?
C3 C4 C8 120.3(3) . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 C8 120.4(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3 119.7 . . ?
O4 C8 Cd1 65.78(15) . 1_565 ?
O4 C8 O5 122.9(3) . . ?
O4 C8 C4 119.6(3) . . ?
O5 C8 Cd1 57.42(14) . 1_565 ?
O5 C8 C4 117.5(3) . . ?
C4 C8 Cd1 171.2(2) . 1_565 ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 H5 120.6 . . ?
C7 C6 N5 118.1(3) . . ?
C5 C6 N5 118.9(3) . . ?
C5 C6 C7 123.0(3) . . ?
C16 C15 N2 116.7(3) . . ?
C16 C15 C20 119.3(3) . . ?
C20 C15 N2 124.0(3) . . ?
C7 C2 C1 119.8(3) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 C7 120.2(3) . . ?
C19 C18 S1 120.1(3) . . ?
C19 C18 C17 119.5(3) . . ?
C17 C18 S1 120.3(3) . . ?
C23 C24 N3 117.5(3) . . ?
C25 C24 N3 124.5(3) . . ?
C25 C24 C23 117.9(3) . . ?
N4 C30 H30 118.5 . . ?
N4 C30 C29 123.0(3) . . ?
C29 C30 H30 118.5 . . ?
N4 C31 H31 119.0 . . ?
N4 C31 C32 122.0(3) . . ?
C32 C31 H31 119.0 . . ?
C24 C23 H23 119.6 . . ?
C22 C23 C24 120.7(3) . . ?
C22 C23 H23 119.6 . . ?
N1 C13 H13 118.7 . . ?
N1 C13 C12 122.6(3) . . ?
C12 C13 H13 118.7 . . ?
C29 C28 C32 118.2(3) . . ?
C29 C28 C27 123.6(3) . . ?
C32 C28 C27 118.0(3) . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.7(3) . . ?
C20 C19 H19 119.2 . . ?
C30 C29 H29 120.6 . . ?
C28 C29 C30 118.8(3) . . ?
C28 C29 H29 120.6 . . ?
C31 C32 C28 119.6(3) . . ?
C31 C32 H32 120.2 . . ?
C28 C32 H32 120.2 . . ?
C22 C21 S1 117.9(3) . . ?
C26 C21 S1 123.5(2) . . ?
C26 C21 C22 118.6(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C20 H20 120.6 . . ?
C19 C20 C15 118.9(3) . . ?
C19 C20 H20 120.6 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17 120.1 . . ?
C13 C12 H12 120.2 . . ?
C11 C12 C13 119.7(3) . . ?
C11 C12 H12 120.2 . . ?
O8 C14 N2 124.4(3) . . ?
O8 C14 C11 119.7(3) . . ?
N2 C14 C11 115.9(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 C23 120.7(3) . . ?
C21 C22 H22 119.6 . . ?
C12 C11 C14 125.0(3) . . ?
C12 C11 C10 117.5(3) . . ?
C10 C11 C14 117.5(3) . . ?
N3 C27 C28 115.5(3) . . ?
O9 C27 N3 124.6(3) . . ?
O9 C27 C28 120.0(3) . . ?
N1 C9 H9 118.1 . . ?
N1 C9 C10 123.8(4) . . ?
C10 C9 H9 118.1 . . ?
C21 C26 H26 119.4 . . ?
C21 C26 C25 121.2(3) . . ?
C25 C26 H26 119.4 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
C11 C10 C9 119.1(4) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1A O8 0.90 2.05 2.816(4) 142.5 5_656 yes
C20 H20 O8 0.94 2.23 2.833(4) 121.4 . yes

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
Cd1 O4 C8 O5 6.1(3) 1_565 . . . ?
Cd1 O4 C8 C4 -172.2(2) 1_565 . . . ?
Cd1 O2 C1 O3 3.0(3) . . . . ?
Cd1 O2 C1 C2 -174.0(3) . . . . ?
Cd1 O5 C8 O4 -6.6(3) 1_565 . . . ?
Cd1 O5 C8 C4 171.7(2) 1_565 . . . ?
Cd1 O3 C1 O2 -3.3(3) . . . . ?
Cd1 O3 C1 C2 173.8(2) . . . . ?
Cd1 N4 C30 C29 172.6(3) 7_656 . . . ?
Cd1 N4 C31 C32 -172.2(3) 7_656 . . . ?
Cd1 N1 C13 C12 -170.0(3) . . . . ?
Cd1 N1 C9 C10 169.3(4) . . . . ?
S1 C18 C19 C20 -174.8(3) . . . . ?
S1 C18 C17 C16 174.6(3) . . . . ?
S1 C21 C22 C23 -178.2(3) . . . . ?
S1 C21 C26 C25 178.4(4) . . . . ?
O2 C1 C2 C7 -176.9(3) . . . . ?
O2 C1 C2 C3 0.8(4) . . . . ?
O3 C1 C2 C7 5.9(4) . . . . ?
O3 C1 C2 C3 -176.4(3) . . . . ?
O8 C14 C11 C12 160.8(4) . . . . ?
O8 C14 C11 C10 -18.0(5) . . . . ?
N4 C30 C29 C28 -0.2(5) . . . . ?
N4 C31 C32 C28 -0.9(6) . . . . ?
N1 C13 C12 C11 0.6(5) . . . . ?
N1 C9 C10 C11 2.2(8) . . . . ?
O7 N5 C6 C7 0.2(5) . . . . ?
O7 N5 C6 C5 -179.3(3) . . . . ?
N3 C24 C23 C22 178.8(3) . . . . ?
N3 C24 C25 C26 -178.4(4) . . . . ?
O6 N5 C6 C7 179.6(3) . . . . ?
O6 N5 C6 C5 0.1(5) . . . . ?
N2 C15 C16 C17 -178.7(3) . . . . ?
N2 C15 C20 C19 178.6(3) . . . . ?
N2 C14 C11 C12 -19.5(5) . . . . ?
N2 C14 C11 C10 161.8(4) . . . . ?
C4 C3 C2 C1 -177.8(3) . . . . ?
C4 C3 C2 C7 -0.1(5) . . . . ?
C4 C5 C6 N5 179.7(3) . . . . ?
C4 C5 C6 C7 0.2(5) . . . . ?
C3 C4 C8 O4 -1.6(4) . . . . ?
C3 C4 C8 O5 -179.9(3) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C8 C4 C3 C2 180.0(3) . . . . ?
C8 C4 C5 C6 180.0(3) . . . . ?
C5 C4 C3 C2 0.1(4) . . . . ?
C5 C4 C8 O4 178.3(3) . . . . ?
C5 C4 C8 O5 0.0(4) . . . . ?
C6 C7 C2 C1 177.9(3) . . . . ?
C6 C7 C2 C3 0.1(4) . . . . ?
C15 N2 C14 O8 -5.1(6) . . . . ?
C15 N2 C14 C11 175.2(3) . . . . ?
C15 C16 C17 C18 0.6(5) . . . . ?
C2 C7 C6 N5 -179.7(3) . . . . ?
C2 C7 C6 C5 -0.2(5) . . . . ?
C18 S1 C21 C22 -167.9(3) . . . . ?
C18 S1 C21 C26 13.7(4) . . . . ?
C18 C19 C20 C15 -0.1(5) . . . . ?
C24 N3 C27 O9 -1.6(6) . . . . ?
C24 N3 C27 C28 177.5(3) . . . . ?
C24 C23 C22 C21 -0.4(5) . . . . ?
C30 N4 C31 C32 1.1(5) . . . . ?
C31 N4 C30 C29 -0.5(5) . . . . ?
C23 C24 C25 C26 0.1(7) . . . . ?
C13 N1 C9 C10 -2.7(7) . . . . ?
C13 C12 C11 C14 -179.9(3) . . . . ?
C13 C12 C11 C10 -1.2(6) . . . . ?
C19 C18 C17 C16 -3.0(5) . . . . ?
C29 C28 C32 C31 0.1(5) . . . . ?
C29 C28 C27 N3 -36.0(5) . . . . ?
C29 C28 C27 O9 143.1(4) . . . . ?
C32 C28 C29 C30 0.3(5) . . . . ?
C32 C28 C27 N3 149.4(3) . . . . ?
C32 C28 C27 O9 -31.4(5) . . . . ?
C21 S1 C18 C19 81.8(3) . . . . ?
C21 S1 C18 C17 -95.9(3) . . . . ?
C21 C26 C25 C24 -0.2(8) . . . . ?
C16 C15 C20 C19 -2.3(5) . . . . ?
C20 C15 C16 C17 2.1(5) . . . . ?
C17 C18 C19 C20 2.8(5) . . . . ?
C12 C11 C10 C9 -0.1(7) . . . . ?
C14 N2 C15 C16 -171.2(3) . . . . ?
C14 N2 C15 C20 7.9(5) . . . . ?
C14 C11 C10 C9 178.7(4) . . . . ?
C22 C21 C26 C25 0.0(7) . . . . ?
C27 N3 C24 C23 165.2(3) . . . . ?
C27 N3 C24 C25 -16.3(6) . . . . ?
C27 C28 C29 C30 -174.2(3) . . . . ?
C27 C28 C32 C31 175.0(3) . . . . ?
C9 N1 C13 C12 1.3(6) . . . . ?
C26 C21 C22 C23 0.3(6) . . . . ?
C25 C24 C23 C22 0.2(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.183 -0.303 0.433 2338.2 403.8 '8 C4H9NO'
2 -0.739 -0.604 0.011 2338.2 403.8 '8 C4H9NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.443
_oxdiff_exptl_absorpt_empirical_full_min 0.756
####################################################################### 
# 
# 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_kkb-co
_database_code_depnum_ccdc_archive 'CCDC 2371129'
loop_
_audit_author_name
_audit_author_address
'Ahmad Husain'
;DAV University Jalandhar
India
;
_audit_update_record             
;
2024-10-02 deposited with the CCDC.	2024-11-01 downloaded from the CCDC.
;
_audit_creation_date             2024-10-02
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 N4 O2 S'
_chemical_formula_sum            'C24 H18 N4 O2 S'
_chemical_formula_weight         426.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Co'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.3689(3)
_cell_length_b                   12.8121(3)
_cell_length_c                   18.4744(3)
_cell_angle_alpha                98.161(2)
_cell_angle_beta                 90.769(2)
_cell_angle_gamma                111.088(2)
_cell_volume                     2043.11(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8542
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0180
_cell_measurement_theta_min      3.3390
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.914
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19420
_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.389
_diffrn_reflns_theta_min         3.343
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  40.00   0.50   15.03    --   -9.79  29.00-115.00   70
  2  ω    -63.00  -2.00   0.50   15.03    --   -9.79 -29.00  83.00  122
  3  ω     15.00  40.00   0.50   15.03    --   10.07  29.00-115.00   50
  4  ω    -43.00 -18.00   0.50   15.03    --   10.07 -29.00  83.00   50
  5  ω     25.00  54.00   0.50   15.03    --   -9.79  57.00   0.00   58
  6  ω    -17.00   8.00   0.50   15.03    --   -9.79  57.00   0.00   50
  7  ω    -74.00  15.00   0.50   15.03    --   -9.79 -77.00-120.00  178
  8  ω    -73.00 -39.00   0.50   15.03    --   -9.79 -57.00-120.00   68
  9  ω      2.00  42.00   0.50   15.03    --   10.07 -99.00  30.00   80
 10  ω      8.00  73.00   0.50   15.03    --   10.07  57.00  90.00  130
 11  ω      3.00  55.00   0.50   15.03    --   10.07-125.00 150.00  104
 12  ω     24.00  56.00   0.50   15.03    --   10.07-125.00   0.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0145989000
_diffrn_orient_matrix_UB_12      0.0253878000
_diffrn_orient_matrix_UB_13      -0.0295568000
_diffrn_orient_matrix_UB_21      -0.0187654000
_diffrn_orient_matrix_UB_22      -0.0523200000
_diffrn_orient_matrix_UB_23      -0.0238060000
_diffrn_orient_matrix_UB_31      -0.0777881000
_diffrn_orient_matrix_UB_32      -0.0151022000
_diffrn_orient_matrix_UB_33      0.0084508000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5229
_reflns_number_total             7699
_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 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7699
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.118
_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)+(0.0669P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1423
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N7(H7), N6(H6), C33(H33), C38(H38), C32(H32), C41(H41), C45(H45), C35(H35),
 C36(H36), C42(H42), C48(H48), C39(H39), C47(H47), C46(H46), C27(H27), C26(H26),
  C29(H29), C25(H25), N3(H3), N2(H2), C9(H9), C8(H8), C11(H11), C24(H24),
 C18(H18), C14(H14), C12(H12), C15(H15), C17(H17), C21(H21), C23(H23), C2(H2A),
 C22(H22), C1(H1), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.86304(7) 0.10720(5) 0.33435(3) 0.04999(18) Uani 1 1 d . . . . .
O3 O 0.19964(16) 0.13841(13) 0.47681(7) 0.0542(4) Uani 1 1 d . . . . .
N7 N 0.7585(2) 0.33075(15) 0.08779(9) 0.0496(5) Uani 1 1 d . . . . .
H7 H 0.712241 0.282386 0.049790 0.060 Uiso 1 1 calc R U . . .
N6 N 0.4230(2) 0.18523(15) 0.54657(9) 0.0467(5) Uani 1 1 d . . . . .
H6 H 0.463964 0.210629 0.590530 0.056 Uiso 1 1 calc R U . . .
C37 C 0.7245(2) 0.12676(17) 0.39345(11) 0.0409(5) Uani 1 1 d . . . . .
C33 C 0.7772(2) 0.11472(19) 0.19344(11) 0.0439(5) Uani 1 1 d . . . . .
H33 H 0.750989 0.036561 0.185695 0.053 Uiso 1 1 calc R U . . .
C34 C 0.8409(2) 0.17725(19) 0.26140(11) 0.0421(5) Uani 1 1 d . . . . .
C44 C 0.2018(2) 0.19756(18) 0.60475(10) 0.0407(5) Uani 1 1 d . . . . .
C31 C 0.7921(2) 0.28424(18) 0.14733(11) 0.0427(5) Uani 1 1 d . . . . .
C38 C 0.5948(2) 0.1438(2) 0.37043(11) 0.0527(6) Uani 1 1 d . . . . .
H38 H 0.575183 0.142976 0.320823 0.063 Uiso 1 1 calc R U . . .
C32 C 0.7527(2) 0.16793(18) 0.13742(11) 0.0442(5) Uani 1 1 d . . . . .
H32 H 0.709058 0.125076 0.092225 0.053 Uiso 1 1 calc R U . . .
C43 C 0.2750(3) 0.17220(18) 0.53623(11) 0.0429(5) Uani 1 1 d . . . . .
C41 C 0.6458(2) 0.14102(19) 0.51671(11) 0.0501(6) Uani 1 1 d . . . . .
H41 H 0.662631 0.138357 0.566028 0.060 Uiso 1 1 calc R U . . .
C45 C 0.2758(3) 0.28687(19) 0.65979(11) 0.0500(6) Uani 1 1 d . . . . .
H45 H 0.373992 0.337409 0.654736 0.060 Uiso 1 1 calc R U . . .
C35 C 0.8823(2) 0.2934(2) 0.27068(11) 0.0518(6) Uani 1 1 d . . . . .
H35 H 0.927673 0.336314 0.315617 0.062 Uiso 1 1 calc R U . . .
C36 C 0.8579(3) 0.34728(19) 0.21479(11) 0.0519(6) Uani 1 1 d . . . . .
H36 H 0.885548 0.425565 0.222355 0.062 Uiso 1 1 calc R U . . .
C42 C 0.7471(2) 0.12413(19) 0.46748(11) 0.0490(6) Uani 1 1 d . . . . .
H42 H 0.832176 0.110724 0.484033 0.059 Uiso 1 1 calc R U . . .
C28 C 0.7280(3) 0.45473(19) 0.00938(12) 0.0513(6) Uani 1 1 d . . . . .
N5 N 0.0623(3) 0.23015(19) 0.73356(10) 0.0591(5) Uani 1 1 d . . . . .
C48 C 0.0544(3) 0.12708(19) 0.61426(11) 0.0479(6) Uani 1 1 d . . . . .
H48 H -0.000549 0.067576 0.577677 0.057 Uiso 1 1 calc R U . . .
O4 O 0.8555(2) 0.52060(15) 0.12837(10) 0.0829(6) Uani 1 1 d . . . . .
C40 C 0.5190(2) 0.16196(18) 0.49343(11) 0.0417(5) Uani 1 1 d . . . . .
C39 C 0.4944(3) 0.1619(2) 0.41956(11) 0.0527(6) Uani 1 1 d . . . . .
H39 H 0.408679 0.174369 0.402894 0.063 Uiso 1 1 calc R U . . .
C47 C -0.0093(3) 0.1466(2) 0.67866(13) 0.0560(6) Uani 1 1 d . . . . .
H47 H -0.108607 0.098658 0.684496 0.067 Uiso 1 1 calc R U . . .
C30 C 0.7881(3) 0.4402(2) 0.08147(12) 0.0530(6) Uani 1 1 d . . . . .
C46 C 0.2015(3) 0.2998(2) 0.72235(12) 0.0582(7) Uani 1 1 d . . . . .
H46 H 0.251854 0.360785 0.758853 0.070 Uiso 1 1 calc R U . . .
N8 N 0.6194(3) 0.4889(2) -0.12347(12) 0.0784(7) Uani 1 1 d . . . . .
C27 C 0.5838(3) 0.3898(2) -0.02101(13) 0.0605(7) Uani 1 1 d . . . . .
H27 H 0.519457 0.332517 0.002234 0.073 Uiso 1 1 calc R U . . .
C26 C 0.5349(3) 0.4102(2) -0.08632(15) 0.0712(8) Uani 1 1 d . . . . .
H26 H 0.435992 0.365604 -0.105635 0.085 Uiso 1 1 calc R U . . .
C29 C 0.8171(3) 0.5391(2) -0.02744(14) 0.0689(8) Uani 1 1 d . . . . .
H29 H 0.914879 0.586696 -0.008285 0.083 Uiso 1 1 calc R U . . .
C25 C 0.7586(4) 0.5516(2) -0.09308(16) 0.0836(9) Uani 1 1 d . . . . .
H25 H 0.820899 0.607731 -0.117775 0.100 Uiso 1 1 calc R U . . .
S1 S 0.37189(7) 0.10814(5) 0.08024(3) 0.05401(19) Uani 1 1 d . . . . .
O2 O -0.26853(17) 0.18876(13) -0.05455(7) 0.0553(4) Uani 1 1 d . . . . .
N3 N -0.0603(2) 0.19888(14) -0.12039(9) 0.0451(5) Uani 1 1 d . . . . .
H3 H -0.024272 0.213160 -0.161959 0.054 Uiso 1 1 calc R U . . .
C10 C 0.3429(2) 0.1726(2) 0.16765(11) 0.0451(5) Uani 1 1 d . . . . .
N2 N 0.2507(2) 0.31733(15) 0.37107(9) 0.0498(5) Uani 1 1 d . . . . .
H2 H 0.195467 0.267503 0.395993 0.060 Uiso 1 1 calc R U . . .
C7 C 0.2865(2) 0.27359(18) 0.30225(11) 0.0427(5) Uani 1 1 d . . . . .
C19 C -0.2003(2) 0.20316(17) -0.11068(11) 0.0420(5) Uani 1 1 d . . . . .
C9 C 0.2588(2) 0.10711(19) 0.21652(11) 0.0455(5) Uani 1 1 d . . . . .
H9 H 0.220474 0.028591 0.204419 0.055 Uiso 1 1 calc R U . . .
O1 O 0.3735(2) 0.50752(15) 0.37806(10) 0.0786(6) Uani 1 1 d . . . . .
N4 N -0.4224(2) 0.23666(19) -0.30459(10) 0.0591(5) Uani 1 1 d . . . . .
C8 C 0.2309(2) 0.15724(19) 0.28344(11) 0.0461(6) Uani 1 1 d . . . . .
H8 H 0.174209 0.112142 0.316022 0.055 Uiso 1 1 calc R U . . .
C11 C 0.3996(3) 0.2888(2) 0.18731(12) 0.0541(6) Uani 1 1 d . . . . .
H11 H 0.457760 0.333730 0.155020 0.065 Uiso 1 1 calc R U . . .
C13 C 0.2365(2) 0.13161(18) 0.02310(11) 0.0427(5) Uani 1 1 d . . . . .
C24 C -0.2093(3) 0.30863(19) -0.21538(11) 0.0500(6) Uani 1 1 d . . . . .
H24 H -0.113908 0.363720 -0.199327 0.060 Uiso 1 1 calc R U . . .
C20 C -0.2755(2) 0.22012(18) -0.17763(11) 0.0419(5) Uani 1 1 d . . . . .
C18 C 0.2655(3) 0.13802(19) -0.04968(11) 0.0500(6) Uani 1 1 d . . . . .
H18 H 0.353357 0.128687 -0.067320 0.060 Uiso 1 1 calc R U . . .
C14 C 0.1031(2) 0.14298(19) 0.04725(11) 0.0514(6) Uani 1 1 d . . . . .
H14 H 0.079822 0.136047 0.095529 0.062 Uiso 1 1 calc R U . . .
C12 C 0.3719(3) 0.3401(2) 0.25378(12) 0.0557(6) Uani 1 1 d . . . . .
H12 H 0.410428 0.418582 0.265826 0.067 Uiso 1 1 calc R U . . .
C16 C 0.0354(2) 0.17394(18) -0.07108(11) 0.0421(5) Uani 1 1 d . . . . .
C15 C 0.0046(3) 0.1643(2) 0.00110(11) 0.0522(6) Uani 1 1 d . . . . .
H15 H -0.084004 0.172405 0.018624 0.063 Uiso 1 1 calc R U . . .
C17 C 0.1653(3) 0.15817(19) -0.09650(11) 0.0508(6) Uani 1 1 d . . . . .
H17 H 0.185475 0.161127 -0.145468 0.061 Uiso 1 1 calc R U . . .
C6 C 0.2908(3) 0.4266(2) 0.40369(12) 0.0506(6) Uani 1 1 d . . . . .
C21 C -0.4176(3) 0.1419(2) -0.20309(12) 0.0548(6) Uani 1 1 d . . . . .
H21 H -0.467100 0.082273 -0.177977 0.066 Uiso 1 1 calc R U . . .
C3 C 0.2251(3) 0.44132(19) 0.47646(12) 0.0501(6) Uani 1 1 d . . . . .
C23 C -0.2880(3) 0.3139(2) -0.27782(12) 0.0570(6) Uani 1 1 d . . . . .
H23 H -0.244088 0.375131 -0.302408 0.068 Uiso 1 1 calc R U . . .
C2 C 0.0810(3) 0.3745(2) 0.49169(12) 0.0590(7) Uani 1 1 d . . . . .
H2A H 0.019595 0.314702 0.456860 0.071 Uiso 1 1 calc R U . . .
N1 N 0.1087(3) 0.4797(2) 0.61203(11) 0.0744(7) Uani 1 1 d . . . . .
C22 C -0.4854(3) 0.1535(2) -0.26650(13) 0.0668(7) Uani 1 1 d . . . . .
H22 H -0.581074 0.099701 -0.283590 0.080 Uiso 1 1 calc R U . . .
C1 C 0.0282(3) 0.3970(2) 0.55913(14) 0.0664(7) Uani 1 1 d . . . . .
H1 H -0.070219 0.351146 0.568157 0.080 Uiso 1 1 calc R U . . .
C4 C 0.3105(3) 0.5288(2) 0.53044(14) 0.0681(7) Uani 1 1 d . . . . .
H4 H 0.407850 0.577457 0.522278 0.082 Uiso 1 1 calc R U . . .
C5 C 0.2485(4) 0.5424(3) 0.59637(15) 0.0799(9) Uani 1 1 d . . . . .
H5 H 0.308956 0.599858 0.632821 0.096 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
S2 C37 1.771(2) . ?
S2 C34 1.771(2) . ?
O3 C43 1.231(2) . ?
N7 H7 0.8600 . ?
N7 C31 1.406(3) . ?
N7 C30 1.350(3) . ?
N6 H6 0.8600 . ?
N6 C43 1.344(3) . ?
N6 C40 1.412(3) . ?
C37 C38 1.381(3) . ?
C37 C42 1.388(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(3) . ?
C33 C32 1.377(3) . ?
C34 C35 1.380(3) . ?
C44 C43 1.498(3) . ?
C44 C45 1.380(3) . ?
C44 C48 1.381(3) . ?
C31 C32 1.384(3) . ?
C31 C36 1.386(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.372(3) . ?
C32 H32 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.374(3) . ?
C41 C40 1.385(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.377(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.380(3) . ?
C36 H36 0.9300 . ?
C42 H42 0.9300 . ?
C28 C30 1.500(3) . ?
C28 C27 1.368(3) . ?
C28 C29 1.379(3) . ?
N5 C47 1.335(3) . ?
N5 C46 1.327(3) . ?
C48 H48 0.9300 . ?
C48 C47 1.369(3) . ?
O4 C30 1.215(2) . ?
C40 C39 1.381(3) . ?
C39 H39 0.9300 . ?
C47 H47 0.9300 . ?
C46 H46 0.9300 . ?
N8 C26 1.324(3) . ?
N8 C25 1.327(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.376(3) . ?
C26 H26 0.9300 . ?
C29 H29 0.9300 . ?
C29 C25 1.377(4) . ?
C25 H25 0.9300 . ?
S1 C10 1.777(2) . ?
S1 C13 1.773(2) . ?
O2 C19 1.227(2) . ?
N3 H3 0.8600 . ?
N3 C19 1.346(3) . ?
N3 C16 1.415(3) . ?
C10 C9 1.378(3) . ?
C10 C11 1.380(3) . ?
N2 H2 0.8600 . ?
N2 C7 1.410(3) . ?
N2 C6 1.357(3) . ?
C7 C8 1.380(3) . ?
C7 C12 1.383(3) . ?
C19 C20 1.495(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.383(3) . ?
O1 C6 1.212(3) . ?
N4 C23 1.326(3) . ?
N4 C22 1.323(3) . ?
C8 H8 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.381(3) . ?
C13 C18 1.383(3) . ?
C13 C14 1.382(3) . ?
C24 H24 0.9300 . ?
C24 C20 1.374(3) . ?
C24 C23 1.383(3) . ?
C20 C21 1.374(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.383(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(3) . ?
C12 H12 0.9300 . ?
C16 C15 1.381(3) . ?
C16 C17 1.381(3) . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?
C6 C3 1.502(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(3) . ?
C3 C2 1.372(3) . ?
C3 C4 1.381(3) . ?
C23 H23 0.9300 . ?
C2 H2A 0.9300 . ?
C2 C1 1.377(3) . ?
N1 C1 1.326(3) . ?
N1 C5 1.328(3) . ?
C22 H22 0.9300 . ?
C1 H1 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.372(4) . ?
C5 H5 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
C37 S2 C34 101.97(10) . . ?
C31 N7 H7 115.2 . . ?
C30 N7 H7 115.2 . . ?
C30 N7 C31 129.53(18) . . ?
C43 N6 H6 116.3 . . ?
C43 N6 C40 127.39(17) . . ?
C40 N6 H6 116.3 . . ?
C38 C37 S2 124.09(16) . . ?
C38 C37 C42 118.0(2) . . ?
C42 C37 S2 117.94(17) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(2) . . ?
C33 C34 S2 119.83(17) . . ?
C35 C34 S2 121.59(16) . . ?
C35 C34 C33 118.6(2) . . ?
C45 C44 C43 123.12(19) . . ?
C45 C44 C48 118.17(19) . . ?
C48 C44 C43 118.70(18) . . ?
C32 C31 N7 117.01(18) . . ?
C32 C31 C36 119.0(2) . . ?
C36 C31 N7 124.0(2) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.06(19) . . ?
C39 C38 H38 119.5 . . ?
C33 C32 C31 121.00(19) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
O3 C43 N6 124.72(19) . . ?
O3 C43 C44 120.67(19) . . ?
N6 C43 C44 114.56(17) . . ?
C42 C41 H41 119.7 . . ?
C42 C41 C40 120.5(2) . . ?
C40 C41 H41 119.7 . . ?
C44 C45 H45 120.6 . . ?
C46 C45 C44 118.7(2) . . ?
C46 C45 H45 120.6 . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.5(2) . . ?
C36 C35 H35 119.3 . . ?
C31 C36 H36 120.1 . . ?
C35 C36 C31 119.7(2) . . ?
C35 C36 H36 120.1 . . ?
C37 C42 H42 119.5 . . ?
C41 C42 C37 121.0(2) . . ?
C41 C42 H42 119.5 . . ?
C27 C28 C30 122.6(2) . . ?
C27 C28 C29 117.4(2) . . ?
C29 C28 C30 120.0(2) . . ?
C46 N5 C47 116.5(2) . . ?
C44 C48 H48 120.7 . . ?
C47 C48 C44 118.7(2) . . ?
C47 C48 H48 120.7 . . ?
C41 C40 N6 118.46(18) . . ?
C39 C40 N6 123.05(19) . . ?
C39 C40 C41 118.5(2) . . ?
C38 C39 C40 120.9(2) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
N5 C47 C48 124.1(2) . . ?
N5 C47 H47 118.0 . . ?
C48 C47 H47 118.0 . . ?
N7 C30 C28 113.2(2) . . ?
O4 C30 N7 125.0(2) . . ?
O4 C30 C28 121.8(2) . . ?
C45 C46 H46 118.1 . . ?
N5 C46 C45 123.8(2) . . ?
N5 C46 H46 118.1 . . ?
C26 N8 C25 115.6(2) . . ?
C28 C27 H27 120.3 . . ?
C28 C27 C26 119.3(2) . . ?
C26 C27 H27 120.3 . . ?
N8 C26 C27 124.3(3) . . ?
N8 C26 H26 117.8 . . ?
C27 C26 H26 117.8 . . ?
C28 C29 H29 120.6 . . ?
C25 C29 C28 118.8(3) . . ?
C25 C29 H29 120.6 . . ?
N8 C25 C29 124.4(3) . . ?
N8 C25 H25 117.8 . . ?
C29 C25 H25 117.8 . . ?
C13 S1 C10 101.49(10) . . ?
C19 N3 H3 115.8 . . ?
C19 N3 C16 128.43(17) . . ?
C16 N3 H3 115.8 . . ?
C9 C10 S1 120.38(17) . . ?
C9 C10 C11 118.5(2) . . ?
C11 C10 S1 121.08(17) . . ?
C7 N2 H2 115.3 . . ?
C6 N2 H2 115.3 . . ?
C6 N2 C7 129.38(19) . . ?
C8 C7 N2 116.67(19) . . ?
C8 C7 C12 119.4(2) . . ?
C12 C7 N2 123.9(2) . . ?
O2 C19 N3 125.37(19) . . ?
O2 C19 C20 120.7(2) . . ?
N3 C19 C20 113.87(18) . . ?
C10 C9 H9 119.7 . . ?
C10 C9 C8 120.5(2) . . ?
C8 C9 H9 119.7 . . ?
C22 N4 C23 116.7(2) . . ?
C7 C8 C9 120.5(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(2) . . ?
C12 C11 H11 119.2 . . ?
C18 C13 S1 118.18(17) . . ?
C14 C13 S1 123.51(16) . . ?
C14 C13 C18 118.3(2) . . ?
C20 C24 H24 120.8 . . ?
C20 C24 C23 118.5(2) . . ?
C23 C24 H24 120.8 . . ?
C24 C20 C19 123.58(19) . . ?
C24 C20 C21 118.4(2) . . ?
C21 C20 C19 118.0(2) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.7(2) . . ?
C17 C18 H18 119.6 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(2) . . ?
C15 C14 H14 119.5 . . ?
C7 C12 H12 120.3 . . ?
C11 C12 C7 119.4(2) . . ?
C11 C12 H12 120.3 . . ?
C15 C16 N3 123.1(2) . . ?
C17 C16 N3 118.36(18) . . ?
C17 C16 C15 118.6(2) . . ?
C14 C15 C16 120.8(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.5(2) . . ?
C16 C17 H17 119.7 . . ?
N2 C6 C3 114.4(2) . . ?
O1 C6 N2 124.4(2) . . ?
O1 C6 C3 121.2(2) . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.7(2) . . ?
C22 C21 H21 120.7 . . ?
C2 C3 C6 123.4(2) . . ?
C2 C3 C4 117.6(2) . . ?
C4 C3 C6 119.0(2) . . ?
N4 C23 C24 123.7(2) . . ?
N4 C23 H23 118.1 . . ?
C24 C23 H23 118.1 . . ?
C3 C2 H2A 120.4 . . ?
C3 C2 C1 119.3(2) . . ?
C1 C2 H2A 120.4 . . ?
C1 N1 C5 115.5(2) . . ?
N4 C22 C21 123.9(2) . . ?
N4 C22 H22 118.0 . . ?
C21 C22 H22 118.0 . . ?
C2 C1 H1 117.9 . . ?
N1 C1 C2 124.2(3) . . ?
N1 C1 H1 117.9 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 124.9(2) . . ?
N1 C5 H5 117.6 . . ?
C4 C5 H5 117.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N7 H7 O2 0.86 2.17 2.929(2) 147.6 1_655 yes
N6 H6 N4 0.86 2.12 2.964(2) 165.9 1_656 yes
C45 H45 O1 0.93 2.63 3.547(3) 169.4 2_666 yes
C35 H35 N1 0.93 2.67 3.344(3) 129.5 2_666 yes
C36 H36 O4 0.93 2.33 2.919(3) 121.3 . yes
C39 H39 O3 0.93 2.35 2.899(3) 117.7 . yes
N3 H3 N5 0.86 2.11 2.970(2) 173.9 1_554 yes
N2 H2 O3 0.86 2.39 3.131(2) 144.7 . yes
C8 H8 S2 0.93 2.92 3.441(2) 117.0 1_455 yes
C24 H24 O4 0.93 2.56 3.464(3) 164.0 2_665 yes
C12 H12 O1 0.93 2.31 2.908(3) 121.4 . yes
C15 H15 O2 0.93 2.27 2.881(3) 123.1 . yes
C22 H22 S2 0.93 3.01 3.929(3) 168.9 2 yes

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 C37 C38 C39 -177.94(17) . . . . ?
S2 C37 C42 C41 178.65(17) . . . . ?
S2 C34 C35 C36 -176.75(18) . . . . ?
N7 C31 C32 C33 -178.09(18) . . . . ?
N7 C31 C36 C35 178.0(2) . . . . ?
N6 C40 C39 C38 177.1(2) . . . . ?
C37 S2 C34 C33 -109.88(18) . . . . ?
C37 S2 C34 C35 68.62(19) . . . . ?
C37 C38 C39 C40 -1.0(4) . . . . ?
C33 C34 C35 C36 1.8(3) . . . . ?
C34 S2 C37 C38 25.6(2) . . . . ?
C34 S2 C37 C42 -154.84(17) . . . . ?
C34 C33 C32 C31 0.6(3) . . . . ?
C34 C35 C36 C31 -0.8(3) . . . . ?
C44 C45 C46 N5 0.8(4) . . . . ?
C44 C48 C47 N5 0.0(4) . . . . ?
C31 N7 C30 C28 -177.8(2) . . . . ?
C31 N7 C30 O4 1.9(4) . . . . ?
C38 C37 C42 C41 -1.7(3) . . . . ?
C32 C33 C34 S2 176.87(15) . . . . ?
C32 C33 C34 C35 -1.7(3) . . . . ?
C32 C31 C36 C35 -0.3(3) . . . . ?
C43 N6 C40 C41 -156.9(2) . . . . ?
C43 N6 C40 C39 24.8(3) . . . . ?
C43 C44 C45 C46 -176.7(2) . . . . ?
C43 C44 C48 C47 176.4(2) . . . . ?
C41 C40 C39 C38 -1.3(3) . . . . ?
C45 C44 C43 O3 -142.3(2) . . . . ?
C45 C44 C43 N6 40.1(3) . . . . ?
C45 C44 C48 C47 -2.2(3) . . . . ?
C36 C31 C32 C33 0.4(3) . . . . ?
C42 C37 C38 C39 2.5(3) . . . . ?
C42 C41 C40 N6 -176.41(19) . . . . ?
C42 C41 C40 C39 2.0(3) . . . . ?
C28 C27 C26 N8 0.8(4) . . . . ?
C28 C29 C25 N8 1.4(5) . . . . ?
C48 C44 C43 O3 39.1(3) . . . . ?
C48 C44 C43 N6 -138.5(2) . . . . ?
C48 C44 C45 C46 1.9(3) . . . . ?
C40 N6 C43 O3 -1.1(4) . . . . ?
C40 N6 C43 C44 176.35(19) . . . . ?
C40 C41 C42 C37 -0.5(3) . . . . ?
C47 N5 C46 C45 -3.0(4) . . . . ?
C30 N7 C31 C32 -177.7(2) . . . . ?
C30 N7 C31 C36 3.9(4) . . . . ?
C30 C28 C27 C26 178.2(2) . . . . ?
C30 C28 C29 C25 -179.2(2) . . . . ?
C46 N5 C47 C48 2.6(4) . . . . ?
C27 C28 C30 N7 45.4(3) . . . . ?
C27 C28 C30 O4 -134.3(3) . . . . ?
C27 C28 C29 C25 -1.7(4) . . . . ?
C26 N8 C25 C29 0.0(5) . . . . ?
C29 C28 C30 N7 -137.2(2) . . . . ?
C29 C28 C30 O4 43.1(4) . . . . ?
C29 C28 C27 C26 0.7(4) . . . . ?
C25 N8 C26 C27 -1.1(4) . . . . ?
S1 C10 C9 C8 -177.43(16) . . . . ?
S1 C10 C11 C12 177.06(18) . . . . ?
S1 C13 C18 C17 -178.86(17) . . . . ?
S1 C13 C14 C15 178.09(17) . . . . ?
O2 C19 C20 C24 128.5(2) . . . . ?
O2 C19 C20 C21 -52.4(3) . . . . ?
N3 C19 C20 C24 -55.2(3) . . . . ?
N3 C19 C20 C21 123.9(2) . . . . ?
N3 C16 C15 C14 -178.3(2) . . . . ?
N3 C16 C17 C18 177.5(2) . . . . ?
C10 S1 C13 C18 152.93(18) . . . . ?
C10 S1 C13 C14 -27.6(2) . . . . ?
C10 C9 C8 C7 0.2(3) . . . . ?
C10 C11 C12 C7 0.5(4) . . . . ?
N2 C7 C8 C9 179.12(19) . . . . ?
N2 C7 C12 C11 -179.4(2) . . . . ?
N2 C6 C3 C2 -36.6(3) . . . . ?
N2 C6 C3 C4 145.9(2) . . . . ?
C7 N2 C6 O1 -3.2(4) . . . . ?
C7 N2 C6 C3 177.3(2) . . . . ?
C19 N3 C16 C15 -9.1(3) . . . . ?
C19 N3 C16 C17 170.73(19) . . . . ?
C19 C20 C21 C22 -177.2(2) . . . . ?
C9 C10 C11 C12 -0.9(3) . . . . ?
O1 C6 C3 C2 143.9(3) . . . . ?
O1 C6 C3 C4 -33.6(4) . . . . ?
C8 C7 C12 C11 0.2(3) . . . . ?
C11 C10 C9 C8 0.6(3) . . . . ?
C13 S1 C10 C9 101.67(19) . . . . ?
C13 S1 C10 C11 -76.3(2) . . . . ?
C13 C18 C17 C16 1.0(3) . . . . ?
C13 C14 C15 C16 0.6(4) . . . . ?
C24 C20 C21 C22 2.1(3) . . . . ?
C20 C24 C23 N4 -1.8(4) . . . . ?
C20 C21 C22 N4 -0.7(4) . . . . ?
C18 C13 C14 C15 -2.4(3) . . . . ?
C14 C13 C18 C17 1.6(3) . . . . ?
C12 C7 C8 C9 -0.6(3) . . . . ?
C16 N3 C19 O2 2.3(3) . . . . ?
C16 N3 C19 C20 -173.81(18) . . . . ?
C15 C16 C17 C18 -2.7(3) . . . . ?
C17 C16 C15 C14 2.0(3) . . . . ?
C6 N2 C7 C8 179.3(2) . . . . ?
C6 N2 C7 C12 -1.1(3) . . . . ?
C6 C3 C2 C1 -177.6(2) . . . . ?
C6 C3 C4 C5 179.1(2) . . . . ?
C3 C2 C1 N1 -0.6(4) . . . . ?
C3 C4 C5 N1 -2.5(5) . . . . ?
C23 N4 C22 C21 -1.9(4) . . . . ?
C23 C24 C20 C19 178.2(2) . . . . ?
C23 C24 C20 C21 -0.9(3) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C22 N4 C23 C24 3.1(4) . . . . ?
C1 N1 C5 C4 1.8(4) . . . . ?
C4 C3 C2 C1 -0.1(4) . . . . ?
C5 N1 C1 C2 -0.2(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 1.343
_oxdiff_exptl_absorpt_empirical_full_min 0.644
# start Validation Reply Form
_vrf_PLAT029_kkb-co              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.914 Why?  
RESPONSE: The data collection was time-limited due to the long que for data collections,
therefore it might have been terminated before reaching the desired completeness. 
;
# end Validation Reply Form
