# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_vv_kt_769_1288_0m
_database_code_depnum_ccdc_archive 'CCDC 2388038'
loop_
_audit_author_name
_audit_author_address
'Tejal Dixit'
;Indian Institute of Technology Roorkee
India
;
_audit_update_record             
;
2024-09-30 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_audit_creation_date             2024-09-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H12 N2 O, H2 O'
_chemical_formula_sum            'C17 H14 N2 O2'
_chemical_formula_weight         278.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   29.648(7)
_cell_length_b                   6.1467(14)
_cell_length_c                   15.396(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.548(7)
_cell_angle_gamma                90
_cell_volume                     2748.9(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9775
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.949
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6925
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1433 before and 0.0513 after correction. The Ratio of minimum to maximum transmission is 0.9293. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.588
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.066
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34672
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.056
_diffrn_reflns_theta_max         25.056
_diffrn_reflns_theta_min         2.701
_diffrn_ambient_temperature      300.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2233
_reflns_number_total             2436
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL n/a (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.066
_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)+(0.0456P)²+1.6134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1000
_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.a Free rotating group:
 O003(H00a,H00b)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), C9(H9), C5(H5), C2(H2a), C14(H14), C11(H11), C3(H3), C4(H4),
 C15(H15), C17(H17), C16(H16)
;
_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
O1 O 0.71224(3) 0.50171(17) 0.61400(7) 0.0494(3) Uani 1 1 d . . . . .
N2 N 0.66294(4) 0.75156(18) 0.65520(7) 0.0397(3) Uani 1 1 d . . . . .
H2 H 0.683489 0.843902 0.679164 0.048 Uiso 1 1 calc R U . . .
O003 O 0.73084(5) 1.07499(19) 0.71378(9) 0.0735(4) Uani 1 1 d G . . . .
H00A H 0.746186 1.088992 0.766416 0.110 Uiso 1 1 d G U . . .
H00B H 0.727781 1.204042 0.693632 0.110 Uiso 1 1 d G U . . .
N1 N 0.70222(4) -0.0547(2) 0.44730(9) 0.0546(4) Uani 1 1 d . . . . .
H1 H 0.729374 -0.088405 0.439994 0.066 Uiso 1 1 calc R U . . .
C7 C 0.62790(4) 0.4556(2) 0.58183(8) 0.0349(3) Uani 1 1 d . . . . .
C1 C 0.61577(4) 0.7758(2) 0.65202(8) 0.0356(3) Uani 1 1 d . . . . .
C6 C 0.59316(4) 0.5945(2) 0.60909(8) 0.0348(3) Uani 1 1 d . . . . .
C8 C 0.67222(4) 0.5645(2) 0.61585(8) 0.0369(3) Uani 1 1 d . . . . .
C13 C 0.62618(5) -0.0621(2) 0.44026(8) 0.0385(3) Uani 1 1 d . . . . .
C9 C 0.61838(5) 0.2733(2) 0.53157(8) 0.0376(3) Uani 1 1 d . . . . .
H9 H 0.587222 0.238576 0.519620 0.045 Uiso 1 1 calc R U . . .
C10 C 0.64527(5) 0.1236(2) 0.49309(9) 0.0388(3) Uani 1 1 d . . . . .
C5 C 0.54589(5) 0.5779(2) 0.60076(10) 0.0457(3) Uani 1 1 d . . . . .
H5 H 0.530102 0.457658 0.573312 0.055 Uiso 1 1 calc R U . . .
C12 C 0.66271(5) -0.1688(2) 0.41318(9) 0.0460(3) Uani 1 1 d . . . . .
C2 C 0.59294(5) 0.9417(2) 0.68535(9) 0.0444(3) Uani 1 1 d . . . . .
H2A H 0.608668 1.061361 0.713462 0.053 Uiso 1 1 calc R U . . .
C14 C 0.58165(5) -0.1454(2) 0.41397(9) 0.0463(3) Uani 1 1 d . . . . .
H14 H 0.556749 -0.077654 0.431029 0.056 Uiso 1 1 calc R U . . .
C11 C 0.69194(5) 0.1187(2) 0.49413(10) 0.0485(4) Uani 1 1 d . . . . .
H11 H 0.713201 0.219535 0.522770 0.058 Uiso 1 1 calc R U . . .
C3 C 0.54577(5) 0.9230(3) 0.67530(11) 0.0529(4) Uani 1 1 d . . . . .
H3 H 0.529324 1.032728 0.696621 0.063 Uiso 1 1 calc R U . . .
C4 C 0.52250(5) 0.7436(3) 0.63402(11) 0.0549(4) Uani 1 1 d . . . . .
H4 H 0.490745 0.734252 0.628546 0.066 Uiso 1 1 calc R U . . .
C15 C 0.57548(6) -0.3297(3) 0.36233(10) 0.0560(4) Uani 1 1 d . . . . .
H15 H 0.545949 -0.385385 0.343793 0.067 Uiso 1 1 calc R U . . .
C17 C 0.65645(7) -0.3578(3) 0.36159(10) 0.0577(4) Uani 1 1 d . . . . .
H17 H 0.681085 -0.428061 0.344586 0.069 Uiso 1 1 calc R U . . .
C16 C 0.61231(7) -0.4347(3) 0.33722(10) 0.0596(5) Uani 1 1 d . . . . .
H16 H 0.606914 -0.560268 0.303026 0.072 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
O1 C8 1.2536(16) . ?
N2 H2 0.8600 . ?
N2 C1 1.3974(17) . ?
N2 C8 1.3533(17) . ?
O003 H00A 0.8505 . ?
O003 H00B 0.8500 . ?
N1 H1 0.8600 . ?
N1 C12 1.376(2) . ?
N1 C11 1.3553(19) . ?
C7 C6 1.4626(18) . ?
C7 C8 1.4744(18) . ?
C7 C9 1.3587(18) . ?
C1 C6 1.3967(18) . ?
C1 C2 1.3783(19) . ?
C6 C5 1.3855(19) . ?
C13 C10 1.4494(19) . ?
C13 C12 1.399(2) . ?
C13 C14 1.398(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.4218(18) . ?
C10 C11 1.381(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.387(2) . ?
C12 C17 1.398(2) . ?
C2 H2A 0.9300 . ?
C2 C3 1.381(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(2) . ?
C11 H11 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.386(2) . ?
C4 H4 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.388(2) . ?
C17 H17 0.9300 . ?
C17 C16 1.371(2) . ?
C16 H16 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
C1 N2 H2 124.2 . . ?
C8 N2 H2 124.2 . . ?
C8 N2 C1 111.52(11) . . ?
H00A O003 H00B 104.5 . . ?
C12 N1 H1 125.1 . . ?
C11 N1 H1 125.1 . . ?
C11 N1 C12 109.81(12) . . ?
C6 C7 C8 105.16(11) . . ?
C9 C7 C6 124.55(12) . . ?
C9 C7 C8 130.20(12) . . ?
C6 C1 N2 108.26(11) . . ?
C2 C1 N2 128.94(12) . . ?
C2 C1 C6 122.79(13) . . ?
C1 C6 C7 107.64(11) . . ?
C5 C6 C7 133.46(12) . . ?
C5 C6 C1 118.90(12) . . ?
O1 C8 N2 123.37(12) . . ?
O1 C8 C7 129.23(12) . . ?
N2 C8 C7 107.35(11) . . ?
C12 C13 C10 107.34(12) . . ?
C14 C13 C10 133.70(13) . . ?
C14 C13 C12 118.96(13) . . ?
C7 C9 H9 112.7 . . ?
C7 C9 C10 134.50(13) . . ?
C10 C9 H9 112.7 . . ?
C9 C10 C13 123.70(12) . . ?
C11 C10 C13 105.47(12) . . ?
C11 C10 C9 130.81(13) . . ?
C6 C5 H5 120.6 . . ?
C6 C5 C4 118.89(14) . . ?
C4 C5 H5 120.6 . . ?
N1 C12 C13 107.32(13) . . ?
N1 C12 C17 130.26(15) . . ?
C17 C12 C13 122.42(15) . . ?
C1 C2 H2A 121.4 . . ?
C1 C2 C3 117.29(13) . . ?
C3 C2 H2A 121.4 . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.53(15) . . ?
C15 C14 H14 120.7 . . ?
N1 C11 C10 110.05(13) . . ?
N1 C11 H11 125.0 . . ?
C10 C11 H11 125.0 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.20(14) . . ?
C4 C3 H3 119.4 . . ?
C5 C4 H4 119.5 . . ?
C3 C4 C5 120.92(14) . . ?
C3 C4 H4 119.5 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.53(16) . . ?
C16 C15 H15 119.2 . . ?
C12 C17 H17 121.5 . . ?
C16 C17 C12 116.91(15) . . ?
C16 C17 H17 121.5 . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.64(15) . . ?
C17 C16 H16 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 C6 C7 -2.01(14) . . . . ?
N2 C1 C6 C5 177.68(12) . . . . ?
N2 C1 C2 C3 -178.22(13) . . . . ?
N1 C12 C17 C16 179.95(15) . . . . ?
C7 C6 C5 C4 -179.36(14) . . . . ?
C7 C9 C10 C13 -179.49(13) . . . . ?
C7 C9 C10 C11 -1.0(3) . . . . ?
C1 N2 C8 O1 -176.54(12) . . . . ?
C1 N2 C8 C7 1.16(14) . . . . ?
C1 C6 C5 C4 1.1(2) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C6 C7 C8 O1 175.21(13) . . . . ?
C6 C7 C8 N2 -2.30(13) . . . . ?
C6 C7 C9 C10 175.39(13) . . . . ?
C6 C1 C2 C3 0.3(2) . . . . ?
C6 C5 C4 C3 -0.2(2) . . . . ?
C8 N2 C1 C6 0.54(14) . . . . ?
C8 N2 C1 C2 179.23(13) . . . . ?
C8 C7 C6 C1 2.62(13) . . . . ?
C8 C7 C6 C5 -177.00(14) . . . . ?
C8 C7 C9 C10 -0.5(2) . . . . ?
C13 C10 C11 N1 -0.58(16) . . . . ?
C13 C12 C17 C16 0.7(2) . . . . ?
C13 C14 C15 C16 0.9(2) . . . . ?
C9 C7 C6 C1 -174.16(12) . . . . ?
C9 C7 C6 C5 6.2(2) . . . . ?
C9 C7 C8 O1 -8.3(2) . . . . ?
C9 C7 C8 N2 174.22(13) . . . . ?
C9 C10 C11 N1 -179.31(13) . . . . ?
C10 C13 C12 N1 -0.15(15) . . . . ?
C10 C13 C12 C17 179.24(13) . . . . ?
C10 C13 C14 C15 179.93(14) . . . . ?
C12 N1 C11 C10 0.51(17) . . . . ?
C12 C13 C10 C9 179.29(12) . . . . ?
C12 C13 C10 C11 0.44(15) . . . . ?
C12 C13 C14 C15 0.0(2) . . . . ?
C12 C17 C16 C15 0.2(2) . . . . ?
C2 C1 C6 C7 179.19(12) . . . . ?
C2 C1 C6 C5 -1.12(19) . . . . ?
C2 C3 C4 C5 -0.6(2) . . . . ?
C14 C13 C10 C9 -0.6(2) . . . . ?
C14 C13 C10 C11 -179.49(15) . . . . ?
C14 C13 C12 N1 179.80(12) . . . . ?
C14 C13 C12 C17 -0.8(2) . . . . ?
C14 C15 C16 C17 -1.0(2) . . . . ?
C11 N1 C12 C13 -0.21(16) . . . . ?
C11 N1 C12 C17 -179.53(15) . . . . ?

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

data_vv_kt_784_1026_0m
_database_code_depnum_ccdc_archive 'CCDC 2388193'
loop_
_audit_author_name
_audit_author_address
'KARTIKAY TYAGI'
;IIT ROORKEE
India
;
_audit_update_record             
;
2024-10-01 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_audit_creation_date             2024-09-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C19 H14 N2 O)'
_chemical_formula_sum            'C9.50 H7 N O0.50'
_chemical_formula_weight         143.16
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.576(4)
_cell_length_b                   4.7113(16)
_cell_length_c                   14.303(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.737(13)
_cell_angle_gamma                90
_cell_volume                     695.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    822
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      19.456
_cell_measurement_theta_min      2.181
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1292 before and 0.0862 after correction.
The Ratio of minimum to maximum transmission is 0.7178.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.019
_exptl_crystal_size_min          0.014
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1125
_diffrn_reflns_av_unetI/netI     0.1515
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7573
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.544
_diffrn_reflns_theta_max         24.544
_diffrn_reflns_theta_min         1.974
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                1381
_reflns_number_total             2326
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL n/a (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 393 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.7(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2326
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.0792
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0648P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1728
_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:
 N1(H1), C17(H17), C6(H6), C11(H11), C18(H18), C5(H5), C16(H16), C14(H14),
 C15(H15), C7(H7), C8(H8), C9(H9)
;
_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
O1 O 0.4728(5) 0.5086(10) 0.8932(4) 0.0405(16) Uani 1 1 d . . . . .
N2 N 0.4692(6) -0.0558(12) 0.6695(5) 0.0326(17) Uani 1 1 d . . . . .
N1 N 0.3461(6) 0.8498(12) 0.9419(4) 0.0344(18) Uani 1 1 d . . . . .
H1 H 0.398991 0.891382 0.996758 0.041 Uiso 1 1 calc R U . . .
C13 C 0.2723(7) 0.1141(14) 0.5949(5) 0.0261(19) Uani 1 1 d . . . . .
C3 C 0.1678(7) 0.8590(14) 0.8182(5) 0.028(2) Uani 1 1 d . . . . .
C2 C 0.2590(7) 0.6454(14) 0.7972(5) 0.0256(19) Uani 1 1 d . . . . .
C4 C 0.2244(8) 0.9771(15) 0.9067(6) 0.032(2) Uani 1 1 d . . . . .
C12 C 0.3720(7) -0.0871(15) 0.5885(5) 0.029(2) Uani 1 1 d . . . . .
C1 C 0.3696(8) 0.6511(16) 0.8776(6) 0.036(2) Uani 1 1 d . . . . .
C17 C 0.3621(8) -0.2649(15) 0.5104(6) 0.035(2) Uani 1 1 d . . . . .
H17 H 0.428863 -0.396546 0.506779 0.043 Uiso 1 1 calc R U . . .
C6 C 0.0416(8) 1.2728(15) 0.9010(6) 0.036(2) Uani 1 1 d . . . . .
H6 H -0.003741 1.412356 0.928621 0.043 Uiso 1 1 calc R U . . .
C10 C 0.3146(7) 0.2627(15) 0.6838(6) 0.030(2) Uani 1 1 d . . . . .
C11 C 0.4339(8) 0.1563(15) 0.7267(6) 0.034(2) Uani 1 1 d . . . . .
H11 H 0.484906 0.217787 0.786525 0.040 Uiso 1 1 calc R U . . .
C18 C 0.5835(8) -0.2174(15) 0.6903(7) 0.038(2) Uani 1 1 d . . . . .
H18 H 0.595744 -0.351461 0.643515 0.045 Uiso 1 1 calc R U . . .
C5 C 0.1628(8) 1.1867(15) 0.9503(6) 0.036(2) Uani 1 1 d . . . . .
H5 H 0.202453 1.265553 1.010807 0.043 Uiso 1 1 calc R U . . .
C16 C 0.2530(8) -0.2453(15) 0.4384(6) 0.039(2) Uani 1 1 d . . . . .
H16 H 0.244955 -0.364555 0.383788 0.047 Uiso 1 1 calc R U . . .
C14 C 0.1625(7) 0.1260(16) 0.5208(6) 0.033(2) Uani 1 1 d . . . . .
H14 H 0.094800 0.256265 0.523366 0.040 Uiso 1 1 calc R U . . .
C15 C 0.1532(7) -0.0549(16) 0.4429(6) 0.034(2) Uani 1 1 d . . . . .
H15 H 0.078162 -0.049249 0.392201 0.041 Uiso 1 1 calc R U . . .
C7 C -0.0156(8) 1.1604(16) 0.8120(6) 0.034(2) Uani 1 1 d . . . . .
H7 H -0.098656 1.225858 0.779446 0.041 Uiso 1 1 calc R U . . .
C8 C 0.0473(8) 0.9529(16) 0.7699(6) 0.036(2) Uani 1 1 d . . . . .
H8 H 0.007914 0.876890 0.708927 0.044 Uiso 1 1 calc R U . . .
C9 C 0.2408(7) 0.4849(16) 0.7162(6) 0.033(2) Uani 1 1 d . . . . .
H9 H 0.162585 0.528469 0.671453 0.040 Uiso 1 1 calc R U . . .
C19 C 0.6757(11) -0.200(2) 0.7693(8) 0.044(3) Uani 1 1 d . . . . .
H19A H 0.660(8) -0.10(2) 0.829(6) 0.07(3) Uiso 1 1 d . . . . .
H19B H 0.736(8) -0.32(2) 0.768(6) 0.06(4) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.258(9) . ?
N2 C12 1.377(9) . ?
N2 C11 1.394(9) . ?
N2 C18 1.404(9) . ?
N1 H1 0.8800 . ?
N1 C4 1.408(10) . ?
N1 C1 1.373(9) . ?
C13 C12 1.436(10) . ?
C13 C10 1.434(9) . ?
C13 C14 1.390(9) . ?
C3 C2 1.471(10) . ?
C3 C4 1.391(10) . ?
C3 C8 1.382(10) . ?
C2 C1 1.449(9) . ?
C2 C9 1.361(9) . ?
C4 C5 1.404(10) . ?
C12 C17 1.381(10) . ?
C17 H17 0.9500 . ?
C17 C16 1.370(10) . ?
C6 H6 0.9500 . ?
C6 C5 1.380(10) . ?
C6 C7 1.388(10) . ?
C10 C11 1.371(10) . ?
C10 C9 1.443(10) . ?
C11 H11 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.322(12) . ?
C5 H5 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.398(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(10) . ?
C15 H15 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.392(10) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C19 H19A 1.02(9) . ?
C19 H19B 0.85(9) . ?

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 N2 C11 108.9(6) . . ?
C12 N2 C18 124.7(7) . . ?
C11 N2 C18 126.4(7) . . ?
C4 N1 H1 125.1 . . ?
C1 N1 H1 125.1 . . ?
C1 N1 C4 109.7(6) . . ?
C10 C13 C12 106.8(6) . . ?
C14 C13 C12 118.7(7) . . ?
C14 C13 C10 134.6(7) . . ?
C4 C3 C2 106.8(6) . . ?
C8 C3 C2 133.7(7) . . ?
C8 C3 C4 119.5(7) . . ?
C1 C2 C3 106.0(7) . . ?
C9 C2 C3 125.3(6) . . ?
C9 C2 C1 128.6(7) . . ?
C3 C4 N1 109.4(7) . . ?
C3 C4 C5 122.4(7) . . ?
C5 C4 N1 128.2(7) . . ?
N2 C12 C13 107.3(6) . . ?
N2 C12 C17 130.9(7) . . ?
C17 C12 C13 121.8(7) . . ?
O1 C1 N1 121.5(7) . . ?
O1 C1 C2 130.4(8) . . ?
N1 C1 C2 108.1(7) . . ?
C12 C17 H17 121.0 . . ?
C16 C17 C12 117.9(7) . . ?
C16 C17 H17 121.0 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.7(7) . . ?
C7 C6 H6 119.2 . . ?
C13 C10 C9 123.6(7) . . ?
C11 C10 C13 107.2(7) . . ?
C11 C10 C9 129.2(7) . . ?
N2 C11 H11 125.1 . . ?
C10 C11 N2 109.7(7) . . ?
C10 C11 H11 125.1 . . ?
N2 C18 H18 117.1 . . ?
C19 C18 N2 125.9(9) . . ?
C19 C18 H18 117.1 . . ?
C4 C5 H5 121.7 . . ?
C6 C5 C4 116.7(7) . . ?
C6 C5 H5 121.7 . . ?
C17 C16 H16 119.1 . . ?
C17 C16 C15 121.8(8) . . ?
C15 C16 H16 119.1 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.1(7) . . ?
C15 C14 H14 120.4 . . ?
C16 C15 H15 119.7 . . ?
C14 C15 C16 120.7(7) . . ?
C14 C15 H15 119.7 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.7(7) . . ?
C8 C7 H7 119.6 . . ?
C3 C8 C7 119.0(7) . . ?
C3 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C2 C9 C10 133.8(7) . . ?
C2 C9 H9 113.1 . . ?
C10 C9 H9 113.1 . . ?
C18 C19 H19A 121(5) . . ?
C18 C19 H19B 111(6) . . ?
H19A C19 H19B 126(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C12 C17 C16 -178.8(7) . . . . ?
N1 C4 C5 C6 -178.9(7) . . . . ?
C13 C12 C17 C16 -0.3(11) . . . . ?
C13 C10 C11 N2 -0.5(9) . . . . ?
C13 C10 C9 C2 177.6(8) . . . . ?
C13 C14 C15 C16 -0.5(11) . . . . ?
C3 C2 C1 O1 -179.9(8) . . . . ?
C3 C2 C1 N1 0.5(8) . . . . ?
C3 C2 C9 C10 -177.7(8) . . . . ?
C3 C4 C5 C6 -0.1(10) . . . . ?
C2 C3 C4 N1 0.2(8) . . . . ?
C2 C3 C4 C5 -178.8(6) . . . . ?
C2 C3 C8 C7 178.8(7) . . . . ?
C4 N1 C1 O1 180.0(7) . . . . ?
C4 N1 C1 C2 -0.4(8) . . . . ?
C4 C3 C2 C1 -0.4(8) . . . . ?
C4 C3 C2 C9 -178.8(7) . . . . ?
C4 C3 C8 C7 -1.2(10) . . . . ?
C12 N2 C11 C10 0.1(8) . . . . ?
C12 N2 C18 C19 -177.0(8) . . . . ?
C12 C13 C10 C11 0.7(8) . . . . ?
C12 C13 C10 C9 179.6(7) . . . . ?
C12 C13 C14 C15 -0.4(11) . . . . ?
C12 C17 C16 C15 -0.7(11) . . . . ?
C1 N1 C4 C3 0.1(8) . . . . ?
C1 N1 C4 C5 179.1(7) . . . . ?
C1 C2 C9 C10 4.2(13) . . . . ?
C17 C16 C15 C14 1.1(12) . . . . ?
C6 C7 C8 C3 0.2(11) . . . . ?
C10 C13 C12 N2 -0.6(8) . . . . ?
C10 C13 C12 C17 -179.4(7) . . . . ?
C10 C13 C14 C15 180.0(8) . . . . ?
C11 N2 C12 C13 0.3(8) . . . . ?
C11 N2 C12 C17 179.0(8) . . . . ?
C11 N2 C18 C19 1.8(12) . . . . ?
C11 C10 C9 C2 -3.7(14) . . . . ?
C18 N2 C12 C13 179.3(7) . . . . ?
C18 N2 C12 C17 -2.0(12) . . . . ?
C18 N2 C11 C10 -178.9(7) . . . . ?
C5 C6 C7 C8 0.9(11) . . . . ?
C14 C13 C12 N2 179.7(7) . . . . ?
C14 C13 C12 C17 0.8(11) . . . . ?
C14 C13 C10 C11 -179.7(8) . . . . ?
C14 C13 C10 C9 -0.7(13) . . . . ?
C7 C6 C5 C4 -0.9(11) . . . . ?
C8 C3 C2 C1 179.6(8) . . . . ?
C8 C3 C2 C9 1.2(13) . . . . ?
C8 C3 C4 N1 -179.9(6) . . . . ?
C8 C3 C4 C5 1.1(11) . . . . ?
C9 C2 C1 O1 -1.6(13) . . . . ?
C9 C2 C1 N1 178.8(7) . . . . ?
C9 C10 C11 N2 -179.4(7) . . . . ?

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

data_vv_kt_784e_1303_0m
_database_code_depnum_ccdc_archive 'CCDC 2388039'
loop_
_audit_author_name
_audit_author_address
'Tejal Dixit'
;Indian Institute of Technology Roorkee
India
;
_audit_update_record             
;
2024-09-30 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_audit_creation_date             2024-09-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H14 N2 O'
_chemical_formula_sum            'C19 H14 N2 O'
_chemical_formula_weight         286.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   17.846(3)
_cell_length_b                   3.9434(7)
_cell_length_c                   19.519(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.487(6)
_cell_angle_gamma                90
_cell_volume                     1361.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5626
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5939
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1300 before and 0.0823 after correction.
The Ratio of minimum to maximum transmission is 0.7970.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.031
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26009
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         2.105
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1875
_reflns_number_total             2430
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0544P)²+0.4462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1158
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C11(H11), C14(H14), C9(H9), C2(H2), C4(H4), C17(H17), C5(H5), C3(H3),
 C18(H18), C16(H16), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.56545(7) 0.2300(3) 0.56815(7) 0.0302(4) Uani 1 1 d . . . . .
N2 N 0.53697(8) 0.9981(4) 0.86163(8) 0.0239(4) Uani 1 1 d . . . . .
N1 N 0.43614(8) 0.1697(4) 0.55369(8) 0.0254(4) Uani 1 1 d . . . . .
H1 H 0.430837 0.064679 0.513567 0.030 Uiso 1 1 calc R U . . .
C10 C 0.55388(10) 0.7104(4) 0.76465(9) 0.0225(4) Uani 1 1 d . . . . .
C1 C 0.37661(10) 0.2512(4) 0.59053(9) 0.0227(4) Uani 1 1 d . . . . .
C6 C 0.40487(10) 0.4178(4) 0.65249(9) 0.0226(4) Uani 1 1 d . . . . .
C7 C 0.48713(10) 0.4417(4) 0.65320(9) 0.0229(4) Uani 1 1 d . . . . .
C13 C 0.62507(10) 0.7189(4) 0.81019(9) 0.0221(4) Uani 1 1 d . . . . .
C12 C 0.61276(10) 0.8957(4) 0.87003(9) 0.0225(4) Uani 1 1 d . . . . .
C8 C 0.50325(10) 0.2737(5) 0.58790(9) 0.0238(4) Uani 1 1 d . . . . .
C11 C 0.50353(10) 0.8869(5) 0.79831(9) 0.0231(4) Uani 1 1 d . . . . .
H11 H 0.452261 0.927004 0.780211 0.028 Uiso 1 1 calc R U . . .
C14 C 0.69679(10) 0.5922(5) 0.80443(10) 0.0247(4) Uani 1 1 d . . . . .
H14 H 0.705808 0.465770 0.764889 0.030 Uiso 1 1 calc R U . . .
C9 C 0.54659(10) 0.5525(5) 0.69729(9) 0.0243(4) Uani 1 1 d . . . . .
H9 H 0.593690 0.519747 0.680497 0.029 Uiso 1 1 calc R U . . .
C2 C 0.30085(10) 0.1828(5) 0.57238(10) 0.0249(4) Uani 1 1 d . . . . .
H2 H 0.283120 0.071403 0.530211 0.030 Uiso 1 1 calc R U . . .
C4 C 0.27743(10) 0.4419(5) 0.67936(10) 0.0270(5) Uani 1 1 d . . . . .
H4 H 0.242630 0.505402 0.709980 0.032 Uiso 1 1 calc R U . . .
C17 C 0.67036(10) 0.9542(5) 0.92386(10) 0.0251(4) Uani 1 1 d . . . . .
H17 H 0.661267 1.070929 0.964541 0.030 Uiso 1 1 calc R U . . .
C5 C 0.35385(10) 0.5108(5) 0.69710(10) 0.0250(4) Uani 1 1 d . . . . .
H5 H 0.371095 0.621032 0.739517 0.030 Uiso 1 1 calc R U . . .
C3 C 0.25135(11) 0.2826(5) 0.61798(10) 0.0272(5) Uani 1 1 d . . . . .
H3 H 0.198779 0.240408 0.606695 0.033 Uiso 1 1 calc R U . . .
C18 C 0.50235(11) 1.1740(5) 0.91114(10) 0.0277(5) Uani 1 1 d . . . . .
H18 H 0.533799 1.240745 0.951962 0.033 Uiso 1 1 calc R U . . .
C16 C 0.74121(11) 0.8353(5) 0.91561(10) 0.0272(5) Uani 1 1 d . . . . .
H16 H 0.782186 0.878114 0.950723 0.033 Uiso 1 1 calc R U . . .
C15 C 0.75435(11) 0.6534(5) 0.85695(10) 0.0272(5) Uani 1 1 d . . . . .
H15 H 0.803683 0.570855 0.853305 0.033 Uiso 1 1 calc R U . . .
C19 C 0.43050(12) 1.2561(5) 0.90674(12) 0.0321(5) Uani 1 1 d . . . . .
H19A H 0.4130(10) 1.375(5) 0.9439(10) 0.024(5) Uiso 1 1 d . . . . .
H19B H 0.3967(12) 1.211(5) 0.8659(11) 0.034(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C8 1.234(2) . ?
N2 C12 1.401(2) . ?
N2 C11 1.372(2) . ?
N2 C18 1.397(2) . ?
N1 H1 0.8800 . ?
N1 C1 1.396(2) . ?
N1 C8 1.357(2) . ?
C10 C13 1.453(3) . ?
C10 C11 1.370(2) . ?
C10 C9 1.445(3) . ?
C1 C6 1.410(3) . ?
C1 C2 1.379(3) . ?
C6 C7 1.469(2) . ?
C6 C5 1.389(2) . ?
C7 C8 1.497(3) . ?
C7 C9 1.349(3) . ?
C13 C12 1.402(3) . ?
C13 C14 1.392(3) . ?
C12 C17 1.390(3) . ?
C11 H11 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.375(3) . ?
C9 H9 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.390(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C4 C3 1.379(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.377(3) . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.314(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.396(3) . ?
C15 H15 0.9500 . ?
C19 H19A 0.951(19) . ?
C19 H19B 0.95(2) . ?

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
C11 N2 C12 108.25(15) . . ?
C11 N2 C18 127.01(16) . . ?
C18 N2 C12 124.71(16) . . ?
C1 N1 H1 124.5 . . ?
C8 N1 H1 124.5 . . ?
C8 N1 C1 111.05(15) . . ?
C11 C10 C13 105.71(16) . . ?
C11 C10 C9 131.92(17) . . ?
C9 C10 C13 122.30(16) . . ?
N1 C1 C6 109.75(16) . . ?
C2 C1 N1 127.53(17) . . ?
C2 C1 C6 122.72(16) . . ?
C1 C6 C7 106.45(15) . . ?
C5 C6 C1 118.06(16) . . ?
C5 C6 C7 135.48(17) . . ?
C6 C7 C8 105.43(15) . . ?
C9 C7 C6 136.78(17) . . ?
C9 C7 C8 117.65(16) . . ?
C12 C13 C10 107.56(16) . . ?
C14 C13 C10 133.02(17) . . ?
C14 C13 C12 119.43(17) . . ?
N2 C12 C13 107.44(15) . . ?
C17 C12 N2 130.42(17) . . ?
C17 C12 C13 122.10(17) . . ?
O1 C8 N1 125.21(17) . . ?
O1 C8 C7 127.46(17) . . ?
N1 C8 C7 107.32(15) . . ?
N2 C11 H11 124.5 . . ?
C10 C11 N2 111.02(16) . . ?
C10 C11 H11 124.5 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.84(18) . . ?
C15 C14 H14 120.6 . . ?
C10 C9 H9 113.2 . . ?
C7 C9 C10 133.64(18) . . ?
C7 C9 H9 113.2 . . ?
C1 C2 H2 121.2 . . ?
C1 C2 C3 117.62(17) . . ?
C3 C2 H2 121.2 . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.00(17) . . ?
C12 C17 H17 121.5 . . ?
C16 C17 C12 117.05(17) . . ?
C16 C17 H17 121.5 . . ?
C6 C5 C4 119.63(17) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.97(18) . . ?
C4 C3 H3 119.5 . . ?
N2 C18 H18 116.8 . . ?
C19 C18 N2 126.33(19) . . ?
C19 C18 H18 116.8 . . ?
C17 C16 H16 119.2 . . ?
C17 C16 C15 121.70(18) . . ?
C15 C16 H16 119.2 . . ?
C14 C15 C16 120.84(18) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C18 C19 H19A 119.1(11) . . ?
C18 C19 H19B 121.0(12) . . ?
H19A C19 H19B 119.8(17) . . ?

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
N2 C12 C17 C16 -176.44(18) . . . . ?
N1 C1 C6 C7 0.44(19) . . . . ?
N1 C1 C6 C5 -178.29(15) . . . . ?
N1 C1 C2 C3 178.78(17) . . . . ?
C10 C13 C12 N2 -0.86(19) . . . . ?
C10 C13 C12 C17 -178.88(16) . . . . ?
C10 C13 C14 C15 177.89(18) . . . . ?
C1 N1 C8 O1 178.61(17) . . . . ?
C1 N1 C8 C7 -0.4(2) . . . . ?
C1 C6 C7 C8 -0.65(19) . . . . ?
C1 C6 C7 C9 -176.0(2) . . . . ?
C1 C6 C5 C4 -0.7(3) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
C6 C7 C8 O1 -178.33(18) . . . . ?
C6 C7 C8 N1 0.65(19) . . . . ?
C6 C7 C9 C10 -2.3(4) . . . . ?
C7 C6 C5 C4 -179.02(19) . . . . ?
C13 C10 C11 N2 -1.3(2) . . . . ?
C13 C10 C9 C7 161.9(2) . . . . ?
C13 C12 C17 C16 1.1(3) . . . . ?
C13 C14 C15 C16 0.9(3) . . . . ?
C12 N2 C11 C10 0.8(2) . . . . ?
C12 N2 C18 C19 -175.63(19) . . . . ?
C12 C13 C14 C15 -2.0(3) . . . . ?
C12 C17 C16 C15 -2.2(3) . . . . ?
C8 N1 C1 C6 0.0(2) . . . . ?
C8 N1 C1 C2 -179.29(18) . . . . ?
C8 C7 C9 C10 -177.22(18) . . . . ?
C11 N2 C12 C13 0.05(19) . . . . ?
C11 N2 C12 C17 177.85(18) . . . . ?
C11 N2 C18 C19 2.2(3) . . . . ?
C11 C10 C13 C12 1.3(2) . . . . ?
C11 C10 C13 C14 -178.52(19) . . . . ?
C11 C10 C9 C7 -21.5(4) . . . . ?
C14 C13 C12 N2 179.02(15) . . . . ?
C14 C13 C12 C17 1.0(3) . . . . ?
C9 C10 C13 C12 178.71(16) . . . . ?
C9 C10 C13 C14 -1.1(3) . . . . ?
C9 C10 C11 N2 -178.36(18) . . . . ?
C9 C7 C8 O1 -1.9(3) . . . . ?
C9 C7 C8 N1 177.07(16) . . . . ?
C2 C1 C6 C7 179.75(17) . . . . ?
C2 C1 C6 C5 1.0(3) . . . . ?
C17 C16 C15 C14 1.3(3) . . . . ?
C5 C6 C7 C8 177.8(2) . . . . ?
C5 C6 C7 C9 2.4(4) . . . . ?
C5 C4 C3 C2 0.7(3) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C18 N2 C12 C13 178.23(16) . . . . ?
C18 N2 C12 C17 -4.0(3) . . . . ?
C18 N2 C11 C10 -177.28(17) . . . . ?

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

data_vv_kt_777_1255_0m
_database_code_depnum_ccdc_archive 'CCDC 2388192'
loop_
_audit_author_name
_audit_author_address
'KARTIKAY TYAGI'
;IIT ROORKEE
India
;
_audit_update_record             
;
2024-10-01 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_audit_creation_date             2024-09-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H Cl3, 2(C25 H21 N3 O)'
_chemical_formula_sum            'C51 H43 Cl3 N6 O2'
_chemical_formula_weight         878.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_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                   19.8975(9)
_cell_length_b                   7.5952(3)
_cell_length_c                   28.4543(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.4050(10)
_cell_angle_gamma                90
_cell_volume                     4281.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      24.098
_cell_measurement_theta_min      2.396
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1197 before and 0.0761 after correction.
The Ratio of minimum to maximum transmission is 0.9320.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            112728
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.754
_diffrn_reflns_theta_min         2.056
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5928
_reflns_number_total             9074
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL n/a (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         9074
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.015
_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)+(0.0846P)²+1.9700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1638
_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 C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C51(H51)
2.b Aromatic/amide H refined with riding coordinates:
 N6(H6a), N3(H3), C34(H34), C9(H9), C11(H11), C19(H19), C45(H45), C39(H39),
 C47(H47), C48(H48), C22(H22), C44(H44), C17(H17), C23(H23), C20(H20), C42(H42),
  C36(H36), C29(H29), C30(H30), C16(H16), C40(H40), C41(H41), C31(H31),
 C28(H28), C14(H14), C15(H15), C6(H6), C8(H8), C5(H5), C7(H7)
2.c Idealised Me refined as rotating group:
 C50(H50a,H50b,H50c), C49(H49a,H49b,H49c), C24(H24a,H24b,H24c), C25(H25a,H25b,
 H25c)
;
_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
Cl Cl 0.30878(4) -0.28970(12) 0.79076(3) 0.0514(2) Uani 1 1 d . . . . .
Cl1 Cl 0.22461(5) -0.27168(13) 0.70319(3) 0.0601(3) Uani 1 1 d . . . . .
Cl5 Cl 0.36241(5) -0.15089(13) 0.70761(3) 0.0631(3) Uani 1 1 d . . . . .
O1 O 0.33721(8) 0.6736(2) 0.51434(6) 0.0244(4) Uani 1 1 d . . . . .
O2 O 0.48044(8) 0.2709(2) 0.49510(6) 0.0229(4) Uani 1 1 d . . . . .
N4 N 0.27439(9) 0.2258(3) 0.48136(7) 0.0190(4) Uani 1 1 d . . . . .
N1 N 0.12923(9) 0.7085(3) 0.50188(7) 0.0200(4) Uani 1 1 d . . . . .
N6 N 0.57311(9) 0.1885(3) 0.54415(7) 0.0217(5) Uani 1 1 d . . . . .
H6A H 0.603504 0.247677 0.530050 0.026 Uiso 1 1 calc R U . . .
N3 N 0.42620(10) 0.5869(3) 0.56683(7) 0.0224(5) Uani 1 1 d . . . . .
H3 H 0.459155 0.631854 0.552081 0.027 Uiso 1 1 calc R U . . .
N2 N 0.04635(11) 0.9642(3) 0.31944(7) 0.0273(5) Uani 1 1 d . . . . .
N5 N 0.19196(11) 0.4727(3) 0.29863(7) 0.0295(5) Uani 1 1 d . . . . .
C35 C 0.34644(11) 0.1143(3) 0.54002(8) 0.0187(5) Uani 1 1 d . . . . .
C12 C 0.08692(12) 0.6566(3) 0.53588(9) 0.0203(5) Uani 1 1 d . . . . .
C18 C 0.10901(12) 0.7773(3) 0.45609(9) 0.0212(5) Uani 1 1 d . . . . .
C43 C 0.25212(11) 0.2932(3) 0.43600(8) 0.0195(5) Uani 1 1 d . . . . .
C37 C 0.23466(11) 0.1667(3) 0.51627(8) 0.0192(5) Uani 1 1 d . . . . .
C34 C 0.40548(11) 0.0541(3) 0.56813(8) 0.0186(5) Uani 1 1 d . . . . .
H34 H 0.396065 -0.017389 0.594106 0.022 Uiso 1 1 calc R U . . .
C1 C 0.35910(12) 0.6033(3) 0.55172(8) 0.0205(5) Uani 1 1 d . . . . .
C46 C 0.21291(12) 0.4104(3) 0.34363(8) 0.0223(5) Uani 1 1 d . . . . .
C10 C 0.19717(12) 0.5894(3) 0.56165(8) 0.0212(5) Uani 1 1 d . . . . .
C9 C 0.25308(12) 0.5207(3) 0.59126(8) 0.0217(5) Uani 1 1 d . . . . .
H9 H 0.240131 0.462486 0.618551 0.026 Uiso 1 1 calc R U . . .
C38 C 0.27807(12) 0.0947(3) 0.55289(8) 0.0197(5) Uani 1 1 d . . . . .
C3 C 0.37192(12) 0.4459(3) 0.62275(8) 0.0209(5) Uani 1 1 d . . . . .
C4 C 0.43572(12) 0.4900(3) 0.60858(8) 0.0215(5) Uani 1 1 d . . . . .
C11 C 0.19422(12) 0.6680(3) 0.51794(9) 0.0218(5) Uani 1 1 d . . . . .
H11 H 0.232350 0.691050 0.501154 0.026 Uiso 1 1 calc R U . . .
C21 C 0.06693(12) 0.9008(3) 0.36450(9) 0.0225(5) Uani 1 1 d . . . . .
C27 C 0.58798(12) 0.0810(3) 0.58350(8) 0.0204(5) Uani 1 1 d . . . . .
C19 C 0.13894(12) 0.7149(3) 0.41726(8) 0.0229(5) Uani 1 1 d . . . . .
H19 H 0.173766 0.629240 0.421497 0.027 Uiso 1 1 calc R U . . .
C45 C 0.26906(12) 0.4825(3) 0.37043(9) 0.0226(5) Uani 1 1 d . . . . .
H45 H 0.294530 0.572156 0.357040 0.027 Uiso 1 1 calc R U . . .
C13 C 0.12775(12) 0.5824(3) 0.57355(9) 0.0217(5) Uani 1 1 d . . . . .
C32 C 0.52748(11) 0.0109(3) 0.59710(8) 0.0189(5) Uani 1 1 d . . . . .
C33 C 0.47229(12) 0.0798(3) 0.56466(8) 0.0188(5) Uani 1 1 d . . . . .
C39 C 0.25060(12) 0.0277(3) 0.59284(8) 0.0213(5) Uani 1 1 d . . . . .
H39 H 0.278899 -0.022727 0.618062 0.026 Uiso 1 1 calc R U . . .
C47 C 0.17707(12) 0.2771(3) 0.36440(8) 0.0223(5) Uani 1 1 d . . . . .
H47 H 0.138666 0.226133 0.347208 0.027 Uiso 1 1 calc R U . . .
C2 C 0.32091(12) 0.5211(3) 0.58850(8) 0.0210(5) Uani 1 1 d . . . . .
C48 C 0.19692(12) 0.2188(3) 0.40961(8) 0.0205(5) Uani 1 1 d . . . . .
H48 H 0.172505 0.126577 0.422839 0.025 Uiso 1 1 calc R U . . .
C26 C 0.50539(12) 0.1905(3) 0.53021(8) 0.0200(5) Uani 1 1 d . . . . .
C22 C 0.03778(12) 0.9640(3) 0.40433(9) 0.0226(5) Uani 1 1 d . . . . .
H22 H 0.002706 1.049080 0.400374 0.027 Uiso 1 1 calc R U . . .
C44 C 0.28812(12) 0.4257(3) 0.41588(8) 0.0214(5) Uani 1 1 d . . . . .
H44 H 0.326010 0.477585 0.433458 0.026 Uiso 1 1 calc R U . . .
C17 C 0.01668(12) 0.6621(3) 0.53496(9) 0.0230(6) Uani 1 1 d . . . . .
H17 H -0.010467 0.710830 0.508911 0.028 Uiso 1 1 calc R U . . .
C23 C 0.05916(12) 0.9047(3) 0.44903(9) 0.0217(5) Uani 1 1 d . . . . .
H23 H 0.039438 0.951939 0.475432 0.026 Uiso 1 1 calc R U . . .
C20 C 0.11849(12) 0.7765(3) 0.37241(9) 0.0242(6) Uani 1 1 d . . . . .
H20 H 0.140071 0.733159 0.346350 0.029 Uiso 1 1 calc R U . . .
C42 C 0.16517(12) 0.1808(3) 0.51858(9) 0.0221(5) Uani 1 1 d . . . . .
H42 H 0.136628 0.233716 0.493894 0.027 Uiso 1 1 calc R U . . .
C36 C 0.34068(12) 0.1949(3) 0.49638(8) 0.0202(5) Uani 1 1 d . . . . .
H36 H 0.377663 0.224863 0.479127 0.024 Uiso 1 1 calc R U . . .
C29 C 0.65176(12) -0.0739(3) 0.64432(9) 0.0245(6) Uani 1 1 d . . . . .
H29 H 0.693863 -0.104001 0.660911 0.029 Uiso 1 1 calc R U . . .
C30 C 0.59249(12) -0.1466(3) 0.65832(9) 0.0248(6) Uani 1 1 d . . . . .
H30 H 0.594777 -0.226184 0.684172 0.030 Uiso 1 1 calc R U . . .
C16 C -0.01175(13) 0.5936(3) 0.57358(9) 0.0258(6) Uani 1 1 d . . . . .
H16 H -0.059431 0.595245 0.574009 0.031 Uiso 1 1 calc R U . . .
C40 C 0.18159(12) 0.0365(3) 0.59478(9) 0.0238(6) Uani 1 1 d . . . . .
H40 H 0.162286 -0.011095 0.621307 0.029 Uiso 1 1 calc R U . . .
C41 C 0.13980(12) 0.1140(3) 0.55853(9) 0.0237(6) Uani 1 1 d . . . . .
H41 H 0.092678 0.121082 0.561323 0.028 Uiso 1 1 calc R U . . .
C31 C 0.53017(12) -0.1042(3) 0.63498(8) 0.0228(5) Uani 1 1 d . . . . .
H31 H 0.489932 -0.153468 0.644860 0.027 Uiso 1 1 calc R U . . .
C28 C 0.65018(12) 0.0419(3) 0.60652(8) 0.0240(6) Uani 1 1 d . . . . .
H28 H 0.690400 0.092152 0.596901 0.029 Uiso 1 1 calc R U . . .
C14 C 0.09767(12) 0.5148(3) 0.61244(9) 0.0242(6) Uani 1 1 d . . . . .
H14 H 0.124413 0.465063 0.638526 0.029 Uiso 1 1 calc R U . . .
C15 C 0.02799(13) 0.5224(3) 0.61183(9) 0.0272(6) Uani 1 1 d . . . . .
H15 H 0.006925 0.478241 0.638012 0.033 Uiso 1 1 calc R U . . .
C6 C 0.49059(13) 0.3333(3) 0.67319(9) 0.0272(6) Uani 1 1 d . . . . .
H6 H 0.530744 0.294824 0.690928 0.033 Uiso 1 1 calc R U . . .
C8 C 0.36891(13) 0.3403(3) 0.66247(9) 0.0254(6) Uani 1 1 d . . . . .
H8 H 0.326493 0.306399 0.672358 0.030 Uiso 1 1 calc R U . . .
C5 C 0.49498(13) 0.4372(3) 0.63327(9) 0.0249(6) Uani 1 1 d . . . . .
H5 H 0.537504 0.470499 0.623440 0.030 Uiso 1 1 calc R U . . .
C7 C 0.42820(14) 0.2850(3) 0.68744(9) 0.0290(6) Uani 1 1 d . . . . .
H7 H 0.426273 0.213257 0.714624 0.035 Uiso 1 1 calc R U . . .
C50 C 0.13705(14) 0.3851(4) 0.27109(9) 0.0321(6) Uani 1 1 d . . . . .
H50A H 0.148765 0.261175 0.266784 0.048 Uiso 1 1 calc R U . . .
H50B H 0.129048 0.442196 0.240187 0.048 Uiso 1 1 calc R U . . .
H50C H 0.096109 0.392475 0.287628 0.048 Uiso 1 1 calc R U . . .
C49 C 0.23694(14) 0.5823(4) 0.27447(10) 0.0363(7) Uani 1 1 d . . . . .
H49A H 0.246419 0.690824 0.292500 0.054 Uiso 1 1 calc R U . . .
H49B H 0.215710 0.611488 0.242962 0.054 Uiso 1 1 calc R U . . .
H49C H 0.279243 0.518861 0.271551 0.054 Uiso 1 1 calc R U . . .
C24 C 0.06407(17) 0.8617(4) 0.27934(10) 0.0450(8) Uani 1 1 d . . . . .
H24A H 0.044768 0.743317 0.280805 0.067 Uiso 1 1 calc R U . . .
H24B H 0.113314 0.853135 0.280149 0.067 Uiso 1 1 calc R U . . .
H24C H 0.046103 0.919372 0.250007 0.067 Uiso 1 1 calc R U . . .
C25 C -0.01926(15) 1.0515(4) 0.31285(10) 0.0451(8) Uani 1 1 d . . . . .
H25A H -0.018523 1.157186 0.332662 0.068 Uiso 1 1 calc R U . . .
H25B H -0.054353 0.971023 0.321832 0.068 Uiso 1 1 calc R U . . .
H25C H -0.028924 1.084987 0.279638 0.068 Uiso 1 1 calc R U . . .
C51 C 0.30691(16) -0.3026(4) 0.72946(11) 0.0420(7) Uani 1 1 d . . . . .
H51 H 0.321837 -0.423490 0.721163 0.050 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
Cl C51 1.744(3) . ?
Cl1 C51 1.751(3) . ?
Cl5 C51 1.750(3) . ?
O1 C1 1.233(3) . ?
O2 C26 1.234(3) . ?
N4 C43 1.420(3) . ?
N4 C37 1.400(3) . ?
N4 C36 1.368(3) . ?
N1 C12 1.398(3) . ?
N1 C18 1.426(3) . ?
N1 C11 1.365(3) . ?
N6 H6A 0.8800 . ?
N6 C27 1.395(3) . ?
N6 C26 1.368(3) . ?
N3 H3 0.8800 . ?
N3 C1 1.369(3) . ?
N3 C4 1.395(3) . ?
N2 C21 1.394(3) . ?
N2 C24 1.452(3) . ?
N2 C25 1.461(3) . ?
N5 C46 1.391(3) . ?
N5 C50 1.446(3) . ?
N5 C49 1.443(3) . ?
C35 C34 1.432(3) . ?
C35 C38 1.450(3) . ?
C35 C36 1.379(3) . ?
C12 C13 1.401(3) . ?
C12 C17 1.396(3) . ?
C18 C19 1.387(3) . ?
C18 C23 1.387(3) . ?
C43 C48 1.391(3) . ?
C43 C44 1.390(3) . ?
C37 C38 1.401(3) . ?
C37 C42 1.394(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.356(3) . ?
C1 C2 1.487(3) . ?
C46 C45 1.403(3) . ?
C46 C47 1.401(3) . ?
C10 C9 1.430(3) . ?
C10 C11 1.376(3) . ?
C10 C13 1.454(3) . ?
C9 H9 0.9500 . ?
C9 C2 1.359(3) . ?
C38 C39 1.402(3) . ?
C3 C4 1.408(3) . ?
C3 C2 1.456(3) . ?
C3 C8 1.392(3) . ?
C4 C5 1.374(3) . ?
C11 H11 0.9500 . ?
C21 C22 1.406(3) . ?
C21 C20 1.397(3) . ?
C27 C32 1.404(3) . ?
C27 C28 1.377(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.382(3) . ?
C13 C14 1.404(3) . ?
C32 C33 1.463(3) . ?
C32 C31 1.385(3) . ?
C33 C26 1.491(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.383(3) . ?
C48 H48 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.378(3) . ?
C44 H44 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.384(3) . ?
C23 H23 0.9500 . ?
C20 H20 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.383(3) . ?
C36 H36 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.394(3) . ?
C29 C28 1.387(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.393(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(3) . ?
C41 H41 0.9500 . ?
C31 H31 0.9500 . ?
C28 H28 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.386(3) . ?
C15 H15 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.393(4) . ?
C6 C7 1.391(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.384(4) . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C51 H51 1.0000 . ?

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 N4 C43 127.69(19) . . ?
C36 N4 C43 123.71(19) . . ?
C36 N4 C37 108.41(19) . . ?
C12 N1 C18 126.82(19) . . ?
C11 N1 C12 108.55(19) . . ?
C11 N1 C18 124.4(2) . . ?
C27 N6 H6A 124.2 . . ?
C26 N6 H6A 124.2 . . ?
C26 N6 C27 111.58(19) . . ?
C1 N3 H3 124.3 . . ?
C1 N3 C4 111.4(2) . . ?
C4 N3 H3 124.3 . . ?
C21 N2 C24 117.7(2) . . ?
C21 N2 C25 117.2(2) . . ?
C24 N2 C25 115.0(2) . . ?
C46 N5 C50 119.2(2) . . ?
C46 N5 C49 119.3(2) . . ?
C49 N5 C50 118.6(2) . . ?
C34 C35 C38 124.5(2) . . ?
C36 C35 C34 129.7(2) . . ?
C36 C35 C38 105.8(2) . . ?
N1 C12 C13 107.4(2) . . ?
C17 C12 N1 130.2(2) . . ?
C17 C12 C13 122.3(2) . . ?
C19 C18 N1 119.8(2) . . ?
C23 C18 N1 121.6(2) . . ?
C23 C18 C19 118.6(2) . . ?
C48 C43 N4 120.5(2) . . ?
C44 C43 N4 120.4(2) . . ?
C44 C43 C48 118.9(2) . . ?
N4 C37 C38 107.64(19) . . ?
C42 C37 N4 129.6(2) . . ?
C42 C37 C38 122.7(2) . . ?
C35 C34 H34 113.9 . . ?
C33 C34 C35 132.2(2) . . ?
C33 C34 H34 113.9 . . ?
O1 C1 N3 124.4(2) . . ?
O1 C1 C2 128.8(2) . . ?
N3 C1 C2 106.8(2) . . ?
N5 C46 C45 121.5(2) . . ?
N5 C46 C47 120.9(2) . . ?
C47 C46 C45 117.6(2) . . ?
C9 C10 C13 123.6(2) . . ?
C11 C10 C9 131.0(2) . . ?
C11 C10 C13 105.4(2) . . ?
C10 C9 H9 113.3 . . ?
C2 C9 C10 133.4(2) . . ?
C2 C9 H9 113.3 . . ?
C37 C38 C35 107.4(2) . . ?
C37 C38 C39 119.0(2) . . ?
C39 C38 C35 133.5(2) . . ?
C4 C3 C2 107.8(2) . . ?
C8 C3 C4 118.6(2) . . ?
C8 C3 C2 133.6(2) . . ?
N3 C4 C3 108.4(2) . . ?
C5 C4 N3 129.1(2) . . ?
C5 C4 C3 122.5(2) . . ?
N1 C11 C10 111.0(2) . . ?
N1 C11 H11 124.5 . . ?
C10 C11 H11 124.5 . . ?
N2 C21 C22 121.0(2) . . ?
N2 C21 C20 122.0(2) . . ?
C20 C21 C22 117.0(2) . . ?
N6 C27 C32 108.7(2) . . ?
C28 C27 N6 128.4(2) . . ?
C28 C27 C32 122.9(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.7 . . ?
C46 C45 H45 119.3 . . ?
C44 C45 C46 121.4(2) . . ?
C44 C45 H45 119.3 . . ?
C12 C13 C10 107.6(2) . . ?
C12 C13 C14 119.4(2) . . ?
C14 C13 C10 133.0(2) . . ?
C27 C32 C33 107.6(2) . . ?
C31 C32 C27 118.9(2) . . ?
C31 C32 C33 133.5(2) . . ?
C34 C33 C32 125.8(2) . . ?
C34 C33 C26 128.7(2) . . ?
C32 C33 C26 105.36(19) . . ?
C38 C39 H39 120.7 . . ?
C40 C39 C38 118.7(2) . . ?
C40 C39 H39 120.7 . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.8(2) . . ?
C48 C47 H47 119.6 . . ?
C9 C2 C1 128.1(2) . . ?
C9 C2 C3 126.4(2) . . ?
C3 C2 C1 105.4(2) . . ?
C43 C48 H48 119.5 . . ?
C47 C48 C43 120.9(2) . . ?
C47 C48 H48 119.5 . . ?
O2 C26 N6 123.4(2) . . ?
O2 C26 C33 129.9(2) . . ?
N6 C26 C33 106.7(2) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(2) . . ?
C23 C22 H22 119.4 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.3(2) . . ?
C45 C44 H44 119.9 . . ?
C12 C17 H17 121.4 . . ?
C16 C17 C12 117.2(2) . . ?
C16 C17 H17 121.4 . . ?
C18 C23 H23 119.5 . . ?
C22 C23 C18 121.1(2) . . ?
C22 C23 H23 119.5 . . ?
C21 C20 H20 119.2 . . ?
C19 C20 C21 121.6(2) . . ?
C19 C20 H20 119.2 . . ?
C37 C42 H42 121.6 . . ?
C41 C42 C37 116.8(2) . . ?
C41 C42 H42 121.6 . . ?
N4 C36 C35 110.7(2) . . ?
N4 C36 H36 124.7 . . ?
C35 C36 H36 124.7 . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.0(2) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.9(2) . . ?
C31 C30 H30 119.6 . . ?
C17 C16 H16 119.3 . . ?
C17 C16 C15 121.5(2) . . ?
C15 C16 H16 119.3 . . ?
C39 C40 H40 119.4 . . ?
C39 C40 C41 121.2(2) . . ?
C41 C40 H40 119.4 . . ?
C42 C41 C40 121.7(2) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
C32 C31 C30 119.1(2) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C27 C28 C29 117.3(2) . . ?
C27 C28 H28 121.3 . . ?
C29 C28 H28 121.3 . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.4(2) . . ?
C15 C14 H14 120.8 . . ?
C16 C15 H15 119.3 . . ?
C14 C15 C16 121.3(2) . . ?
C14 C15 H15 119.3 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C7 C6 C5 120.9(2) . . ?
C3 C8 H8 120.3 . . ?
C7 C8 C3 119.5(2) . . ?
C7 C8 H8 120.3 . . ?
C4 C5 C6 117.7(2) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(2) . . ?
C8 C7 H7 119.6 . . ?
N5 C50 H50A 109.5 . . ?
N5 C50 H50B 109.5 . . ?
N5 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N5 C49 H49A 109.5 . . ?
N5 C49 H49B 109.5 . . ?
N5 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
N2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Cl C51 Cl1 110.52(17) . . ?
Cl C51 Cl5 111.31(17) . . ?
Cl C51 H51 108.0 . . ?
Cl1 C51 H51 108.0 . . ?
Cl5 C51 Cl1 110.85(16) . . ?
Cl5 C51 H51 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C9 -7.1(4) . . . . ?
O1 C1 C2 C3 175.2(2) . . . . ?
N4 C43 C48 C47 -176.5(2) . . . . ?
N4 C43 C44 C45 175.4(2) . . . . ?
N4 C37 C38 C35 1.2(3) . . . . ?
N4 C37 C38 C39 179.1(2) . . . . ?
N4 C37 C42 C41 -178.1(2) . . . . ?
N1 C12 C13 C10 -0.2(3) . . . . ?
N1 C12 C13 C14 -178.5(2) . . . . ?
N1 C12 C17 C16 177.3(2) . . . . ?
N1 C18 C19 C20 178.1(2) . . . . ?
N1 C18 C23 C22 -176.8(2) . . . . ?
N6 C27 C32 C33 -0.5(3) . . . . ?
N6 C27 C32 C31 178.4(2) . . . . ?
N6 C27 C28 C29 -178.1(2) . . . . ?
N3 C1 C2 C9 173.1(2) . . . . ?
N3 C1 C2 C3 -4.6(2) . . . . ?
N3 C4 C5 C6 -177.0(2) . . . . ?
N2 C21 C22 C23 -178.4(2) . . . . ?
N2 C21 C20 C19 179.6(2) . . . . ?
N5 C46 C45 C44 177.2(2) . . . . ?
N5 C46 C47 C48 -178.2(2) . . . . ?
C35 C34 C33 C32 178.9(2) . . . . ?
C35 C34 C33 C26 3.3(4) . . . . ?
C35 C38 C39 C40 176.8(2) . . . . ?
C12 N1 C18 C19 -134.7(2) . . . . ?
C12 N1 C18 C23 44.5(3) . . . . ?
C12 N1 C11 C10 0.3(3) . . . . ?
C12 C13 C14 C15 0.7(3) . . . . ?
C12 C17 C16 C15 0.1(3) . . . . ?
C18 N1 C12 C13 174.6(2) . . . . ?
C18 N1 C12 C17 -1.9(4) . . . . ?
C18 N1 C11 C10 -174.5(2) . . . . ?
C18 C19 C20 C21 -0.8(4) . . . . ?
C43 N4 C37 C38 173.7(2) . . . . ?
C43 N4 C37 C42 -9.9(4) . . . . ?
C43 N4 C36 C35 -174.3(2) . . . . ?
C37 N4 C43 C48 -39.4(3) . . . . ?
C37 N4 C43 C44 145.4(2) . . . . ?
C37 N4 C36 C35 1.0(3) . . . . ?
C37 C38 C39 C40 -0.5(3) . . . . ?
C37 C42 C41 C40 0.1(3) . . . . ?
C34 C35 C38 C37 -179.0(2) . . . . ?
C34 C35 C38 C39 3.6(4) . . . . ?
C34 C35 C36 N4 178.0(2) . . . . ?
C34 C33 C26 O2 -6.8(4) . . . . ?
C34 C33 C26 N6 173.7(2) . . . . ?
C1 N3 C4 C3 -2.4(3) . . . . ?
C1 N3 C4 C5 176.1(2) . . . . ?
C46 C45 C44 C43 0.8(4) . . . . ?
C46 C47 C48 C43 1.3(4) . . . . ?
C10 C9 C2 C1 1.7(4) . . . . ?
C10 C9 C2 C3 179.0(2) . . . . ?
C10 C13 C14 C15 -177.1(2) . . . . ?
C9 C10 C11 N1 177.9(2) . . . . ?
C9 C10 C13 C12 -178.1(2) . . . . ?
C9 C10 C13 C14 -0.2(4) . . . . ?
C38 C35 C34 C33 -170.6(2) . . . . ?
C38 C35 C36 N4 -0.2(3) . . . . ?
C38 C37 C42 C41 -2.2(3) . . . . ?
C38 C39 C40 C41 -1.6(4) . . . . ?
C3 C4 C5 C6 1.3(4) . . . . ?
C3 C8 C7 C6 -0.2(4) . . . . ?
C4 N3 C1 O1 -175.5(2) . . . . ?
C4 N3 C1 C2 4.4(3) . . . . ?
C4 C3 C2 C1 3.3(3) . . . . ?
C4 C3 C2 C9 -174.5(2) . . . . ?
C4 C3 C8 C7 1.5(3) . . . . ?
C11 N1 C12 C13 -0.1(3) . . . . ?
C11 N1 C12 C17 -176.6(2) . . . . ?
C11 N1 C18 C19 39.1(3) . . . . ?
C11 N1 C18 C23 -141.7(2) . . . . ?
C11 C10 C9 C2 6.0(5) . . . . ?
C11 C10 C13 C12 0.4(3) . . . . ?
C11 C10 C13 C14 178.3(3) . . . . ?
C21 C22 C23 C18 -1.7(4) . . . . ?
C27 N6 C26 O2 -177.1(2) . . . . ?
C27 N6 C26 C33 2.4(3) . . . . ?
C27 C32 C33 C34 -174.6(2) . . . . ?
C27 C32 C33 C26 1.8(2) . . . . ?
C27 C32 C31 C30 0.0(3) . . . . ?
C19 C18 C23 C22 2.4(4) . . . . ?
C45 C46 C47 C48 -0.3(3) . . . . ?
C13 C12 C17 C16 1.2(3) . . . . ?
C13 C10 C9 C2 -175.9(3) . . . . ?
C13 C10 C11 N1 -0.4(3) . . . . ?
C13 C14 C15 C16 0.6(4) . . . . ?
C32 C27 C28 C29 0.8(4) . . . . ?
C32 C33 C26 O2 176.9(2) . . . . ?
C32 C33 C26 N6 -2.5(2) . . . . ?
C33 C32 C31 C30 178.5(2) . . . . ?
C39 C40 C41 C42 1.8(4) . . . . ?
C47 C46 C45 C44 -0.7(3) . . . . ?
C2 C3 C4 N3 -0.8(3) . . . . ?
C2 C3 C4 C5 -179.4(2) . . . . ?
C2 C3 C8 C7 177.9(2) . . . . ?
C48 C43 C44 C45 0.1(3) . . . . ?
C26 N6 C27 C32 -1.3(3) . . . . ?
C26 N6 C27 C28 177.8(2) . . . . ?
C22 C21 C20 C19 1.5(4) . . . . ?
C44 C43 C48 C47 -1.2(3) . . . . ?
C17 C12 C13 C10 176.7(2) . . . . ?
C17 C12 C13 C14 -1.6(3) . . . . ?
C17 C16 C15 C14 -1.0(4) . . . . ?
C23 C18 C19 C20 -1.2(4) . . . . ?
C20 C21 C22 C23 -0.3(3) . . . . ?
C42 C37 C38 C35 -175.5(2) . . . . ?
C42 C37 C38 C39 2.4(3) . . . . ?
C36 N4 C43 C48 135.0(2) . . . . ?
C36 N4 C43 C44 -40.2(3) . . . . ?
C36 N4 C37 C38 -1.4(2) . . . . ?
C36 N4 C37 C42 175.0(2) . . . . ?
C36 C35 C34 C33 11.5(4) . . . . ?
C36 C35 C38 C37 -0.6(3) . . . . ?
C36 C35 C38 C39 -178.1(3) . . . . ?
C29 C30 C31 C32 0.5(4) . . . . ?
C30 C29 C28 C27 -0.2(4) . . . . ?
C31 C32 C33 C34 6.8(4) . . . . ?
C31 C32 C33 C26 -176.8(2) . . . . ?
C28 C27 C32 C33 -179.6(2) . . . . ?
C28 C27 C32 C31 -0.7(3) . . . . ?
C28 C29 C30 C31 -0.4(4) . . . . ?
C8 C3 C4 N3 176.6(2) . . . . ?
C8 C3 C4 C5 -2.1(4) . . . . ?
C8 C3 C2 C1 -173.5(3) . . . . ?
C8 C3 C2 C9 8.8(4) . . . . ?
C5 C6 C7 C8 -0.5(4) . . . . ?
C7 C6 C5 C4 0.0(4) . . . . ?
C50 N5 C46 C45 175.3(2) . . . . ?
C50 N5 C46 C47 -6.9(3) . . . . ?
C49 N5 C46 C45 15.0(4) . . . . ?
C49 N5 C46 C47 -167.2(2) . . . . ?
C24 N2 C21 C22 -163.2(2) . . . . ?
C24 N2 C21 C20 18.8(4) . . . . ?
C25 N2 C21 C22 -19.5(3) . . . . ?
C25 N2 C21 C20 162.6(2) . . . . ?

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

data_vv_kt_788_1289_0m
_database_code_depnum_ccdc_archive 'CCDC 2388040'
loop_
_audit_author_name
_audit_author_address
'Tejal Dixit'
;Indian Institute of Technology Roorkee
India
;
_audit_update_record             
;
2024-09-30 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_audit_creation_date             2024-09-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C23 H15 N3 O5 S)'
_chemical_formula_sum            'C92 H60 N12 O20 S4'
_chemical_formula_weight         1781.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   38.655(9)
_cell_length_b                   9.417(2)
_cell_length_c                   22.232(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.433(6)
_cell_angle_gamma                90
_cell_volume                     8078(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      21.16
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6258
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1625 before and 0.0872 after correction.
The Ratio of minimum to maximum transmission is 0.8398.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.076
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1071
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            180302
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.411
_diffrn_reflns_theta_min         1.583
_diffrn_ambient_temperature      300.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8856
_reflns_number_total             14602
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL n/a (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         14602
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0650
_refine_ls_restrained_S_all      1.024
_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)+(0.1210P)²+2.9860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.2203
_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:
 C38(H38), N6(H6), N9(H9), C37(H37), C60(H60), C15(H15), C46(H46), N3(H3),
 N12(H12), C43(H43), C61(H61), C14(H14), C5(H5), C84(H84), C51(H51), C34(H34),
 C52(H52), C8(H8), C2(H2), C69(H69), C3(H3a), C20(H20), C9(H9a), C31(H31),
 C57(H57), C45(H45), C6(H6a), C66(H66), C54(H54), C32(H32), C11(H11), C33(H33),
 C77(H77), C26(H26), C48(H48), C55(H55), C56(H56), C49(H49), C75(H75), C28(H28),
  C83(H83), C10(H10), C44(H44), C78(H78), C72(H72), C74(H74), C21(H21),
 C80(H80), C23(H23), C67(H67), C79(H79), C89(H89), C29(H29), C92(H92), C71(H71),
  C22(H22), C25(H25), C68(H68), C90(H90), C91(H91)
;
_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 0.24026(3) 0.71999(10) 0.53082(4) 0.0565(3) Uani 1 1 d . . . . .
S3 S 0.24150(3) 0.23005(10) 0.53725(4) 0.0575(3) Uani 1 1 d . . . . .
S1 S 0.54555(3) 1.24087(9) 0.71750(4) 0.0560(3) Uani 1 1 d . . . . .
S4 S -0.04163(3) 0.74319(11) 0.27523(5) 0.0663(3) Uani 1 1 d . . . . .
O10 O 0.35535(6) 0.8725(3) 0.61923(12) 0.0658(7) Uani 1 1 d . . . . .
O8 O 0.20660(7) 0.6584(3) 0.53307(11) 0.0683(7) Uani 1 1 d . . . . .
O15 O 0.14373(6) 0.3869(3) 0.40094(13) 0.0723(8) Uani 1 1 d . . . . .
O9 O 0.27085(7) 0.6363(3) 0.52892(11) 0.0672(7) Uani 1 1 d . . . . .
O14 O 0.20571(7) 0.1971(3) 0.54048(12) 0.0719(8) Uani 1 1 d . . . . .
O5 O 0.45473(6) 0.9370(3) 0.62703(13) 0.0735(8) Uani 1 1 d . . . . .
O3 O 0.50952(7) 1.2614(3) 0.72253(12) 0.0712(8) Uani 1 1 d . . . . .
N5 N 0.24605(7) 0.8194(3) 0.59210(12) 0.0487(7) Uani 1 1 d . . . . .
N2 N 0.54883(7) 1.1436(3) 0.65572(12) 0.0505(7) Uani 1 1 d . . . . .
O13 O 0.26714(8) 0.1245(3) 0.53382(12) 0.0729(8) Uani 1 1 d . . . . .
O20 O 0.04947(7) 0.4438(3) 0.37084(13) 0.0758(8) Uani 1 1 d . . . . .
C38 C 0.30156(8) 1.0353(3) 0.69614(14) 0.0467(8) Uani 1 1 d . . . . .
H38 H 0.292398 1.091116 0.725821 0.056 Uiso 1 1 calc R U . . .
N8 N 0.24381(7) 0.3279(3) 0.47523(12) 0.0489(7) Uani 1 1 d . . . . .
N6 N 0.39308(7) 1.0146(3) 0.67516(14) 0.0579(8) Uani 1 1 d . . . . .
H6 H 0.411760 0.986299 0.659759 0.069 Uiso 1 1 calc R U . . .
O4 O 0.56868(8) 1.3569(3) 0.71350(12) 0.0729(8) Uani 1 1 d . . . . .
O18 O -0.00524(8) 0.7589(3) 0.26890(14) 0.0834(9) Uani 1 1 d . . . . .
N9 N 0.11439(8) 0.5222(4) 0.32887(15) 0.0681(9) Uani 1 1 d . . . . .
H9 H 0.094533 0.481661 0.330544 0.082 Uiso 1 1 calc R U . . .
N11 N -0.04463(8) 0.6497(3) 0.33799(13) 0.0573(8) Uani 1 1 d . . . . .
C37 C 0.27911(9) 0.8607(3) 0.61552(14) 0.0468(8) Uani 1 1 d . . . . .
H37 H 0.300038 0.827277 0.602517 0.056 Uiso 1 1 calc R U . . .
C60 C 0.21545(9) 0.3946(3) 0.44635(15) 0.0489(8) Uani 1 1 d . . . . .
H60 H 0.192611 0.384197 0.456584 0.059 Uiso 1 1 calc R U . . .
N4 N 0.23623(12) 1.1287(4) 0.32633(16) 0.0768(10) Uani 1 1 d . . . . .
C15 C 0.51650(8) 0.8684(3) 0.54959(15) 0.0464(8) Uani 1 1 d . . . . .
H15 H 0.530302 0.829098 0.521048 0.056 Uiso 1 1 calc R U . . .
O7 O 0.26340(10) 1.1664(3) 0.30684(14) 0.0956(10) Uani 1 1 d . . . . .
C42 C 0.35804(8) 1.1385(3) 0.73386(15) 0.0455(8) Uani 1 1 d . . . . .
C46 C 0.41968(9) 1.1866(4) 0.75005(18) 0.0618(10) Uani 1 1 d . . . . .
H46 H 0.442437 1.169005 0.740844 0.074 Uiso 1 1 calc R U . . .
C41 C 0.39229(9) 1.1161(4) 0.72049(16) 0.0496(8) Uani 1 1 d . . . . .
O2 O 0.62804(10) 0.8329(4) 0.92094(16) 0.1106(12) Uani 1 1 d . . . . .
N3 N 0.42705(8) 0.7750(3) 0.56437(14) 0.0587(8) Uani 1 1 d . . . . .
H3 H 0.406987 0.779811 0.579022 0.070 Uiso 1 1 calc R U . . .
C59 C 0.22599(9) 0.4774(3) 0.40098(15) 0.0476(8) Uani 1 1 d . . . . .
N12 N 0.07633(8) 0.2873(4) 0.43735(15) 0.0678(9) Uani 1 1 d . . . . .
H12 H 0.096997 0.295440 0.425451 0.081 Uiso 1 1 calc R U . . .
C40 C 0.36093(9) 0.9654(4) 0.65795(16) 0.0505(8) Uani 1 1 d . . . . .
C7 C 0.57880(9) 1.1199(3) 0.62376(15) 0.0480(8) Uani 1 1 d . . . . .
C36 C 0.27559(8) 0.9575(3) 0.66036(14) 0.0446(8) Uani 1 1 d . . . . .
C30 C 0.22084(9) 0.8951(3) 0.62247(15) 0.0468(8) Uani 1 1 d . . . . .
C43 C 0.35096(10) 1.2370(4) 0.77732(16) 0.0558(9) Uani 1 1 d . . . . .
H43 H 0.328233 1.254565 0.786731 0.067 Uiso 1 1 calc R U . . .
C53 C 0.27410(9) 0.3710(3) 0.44763(15) 0.0471(8) Uani 1 1 d . . . . .
C62 C 0.17208(9) 0.5749(4) 0.34415(15) 0.0508(8) Uani 1 1 d . . . . .
O19 O -0.06360(9) 0.8623(3) 0.27916(14) 0.0889(9) Uani 1 1 d . . . . .
C61 C 0.20617(9) 0.5667(4) 0.35913(15) 0.0509(8) Uani 1 1 d . . . . .
H61 H 0.219502 0.630714 0.338627 0.061 Uiso 1 1 calc R U . . .
C13 C 0.53433(8) 0.9741(3) 0.58684(14) 0.0455(8) Uani 1 1 d . . . . .
C14 C 0.52266(9) 1.0528(3) 0.63295(15) 0.0485(8) Uani 1 1 d . . . . .
H14 H 0.500553 1.046808 0.647132 0.058 Uiso 1 1 calc R U . . .
C39 C 0.33632(9) 1.0439(3) 0.69550(14) 0.0469(8) Uani 1 1 d . . . . .
C16 C 0.48408(8) 0.8142(3) 0.54722(15) 0.0467(8) Uani 1 1 d . . . . .
C5 C 0.59550(9) 1.1333(4) 0.79646(16) 0.0560(9) Uani 1 1 d . . . . .
H5 H 0.610434 1.199517 0.780959 0.067 Uiso 1 1 calc R U . . .
O17 O -0.12712(10) 0.3495(5) 0.07001(17) 0.1226(14) Uani 1 1 d . . . . .
C35 C 0.23864(9) 0.9796(3) 0.66509(14) 0.0454(8) Uani 1 1 d . . . . .
C63 C 0.14314(9) 0.4832(4) 0.36292(17) 0.0574(9) Uani 1 1 d . . . . .
C50 C 0.25424(9) 0.3428(3) 0.59772(15) 0.0493(8) Uani 1 1 d . . . . .
N1 N 0.59704(12) 0.8388(4) 0.90763(16) 0.0772(10) Uani 1 1 d . . . . .
C12 C 0.57000(9) 1.0155(3) 0.58040(15) 0.0457(8) Uani 1 1 d . . . . .
C84 C -0.01423(10) 0.3698(4) 0.44343(16) 0.0589(10) Uani 1 1 d . . . . .
H84 H -0.028736 0.327399 0.470083 0.071 Uiso 1 1 calc R U . . .
C58 C 0.26344(9) 0.4651(3) 0.40146(14) 0.0462(8) Uani 1 1 d . . . . .
C27 C 0.23937(9) 0.8391(4) 0.47015(15) 0.0507(9) Uani 1 1 d . . . . .
C51 C 0.28868(10) 0.3455(4) 0.61946(16) 0.0587(9) Uani 1 1 d . . . . .
H51 H 0.304917 0.287651 0.602298 0.070 Uiso 1 1 calc R U . . .
C34 C 0.22011(9) 1.0668(4) 0.70214(16) 0.0566(9) Uani 1 1 d . . . . .
H34 H 0.231471 1.124296 0.731044 0.068 Uiso 1 1 calc R U . . .
C76 C -0.07512(9) 0.6240(4) 0.36840(16) 0.0548(9) Uani 1 1 d . . . . .
C47 C 0.27399(10) 0.5197(4) 0.69012(16) 0.0560(9) Uani 1 1 d . . . . .
C64 C 0.12077(10) 0.6351(4) 0.29110(17) 0.0593(10) Uani 1 1 d . . . . .
C52 C 0.29863(10) 0.4343(4) 0.66661(17) 0.0622(10) Uani 1 1 d . . . . .
H52 H 0.321506 0.436387 0.682159 0.075 Uiso 1 1 calc R U . . .
C1 C 0.58452(10) 0.9425(4) 0.86228(16) 0.0557(9) Uani 1 1 d . . . . .
C4 C 0.56098(9) 1.1274(3) 0.77563(14) 0.0480(8) Uani 1 1 d . . . . .
C82 C -0.03140(9) 0.4747(4) 0.40542(16) 0.0529(9) Uani 1 1 d . . . . .
O1 O 0.57610(11) 0.7617(4) 0.92902(16) 0.1088(12) Uani 1 1 d . . . . .
C8 C 0.61125(10) 1.1823(4) 0.63024(18) 0.0597(10) Uani 1 1 d . . . . .
H8 H 0.616515 1.250583 0.659585 0.072 Uiso 1 1 calc R U . . .
C18 C 0.43492(9) 0.6859(4) 0.51667(16) 0.0521(9) Uani 1 1 d . . . . .
C2 C 0.55000(11) 0.9378(4) 0.84273(17) 0.0649(10) Uani 1 1 d . . . . .
H2 H 0.535025 0.872477 0.858748 0.078 Uiso 1 1 calc R U . . .
C69 C 0.09849(12) 0.7035(5) 0.24954(19) 0.0753(12) Uani 1 1 d . . . . .
H69 H 0.075376 0.676474 0.243986 0.090 Uiso 1 1 calc R U . . .
N10 N -0.09717(13) 0.3422(5) 0.08715(17) 0.0843(11) Uani 1 1 d . . . . .
O6 O 0.20763(11) 1.1665(4) 0.30586(17) 0.1209(14) Uani 1 1 d . . . . .
C3 C 0.53829(10) 1.0325(4) 0.79880(17) 0.0599(10) Uani 1 1 d . . . . .
H3A H 0.515109 1.032157 0.784910 0.072 Uiso 1 1 calc R U . . .
C17 C 0.45492(9) 0.8531(4) 0.58473(17) 0.0528(9) Uani 1 1 d . . . . .
C20 C 0.48422(10) 0.6302(4) 0.46000(16) 0.0567(9) Uani 1 1 d . . . . .
H20 H 0.507316 0.642542 0.451674 0.068 Uiso 1 1 calc R U . . .
C9 C 0.63524(11) 1.1383(4) 0.59122(19) 0.0681(11) Uani 1 1 d . . . . .
H9A H 0.657348 1.177571 0.594244 0.082 Uiso 1 1 calc R U . . .
C31 C 0.18490(9) 0.8925(4) 0.61524(17) 0.0594(10) Uani 1 1 d . . . . .
H31 H 0.173352 0.834386 0.586805 0.071 Uiso 1 1 calc R U . . .
C81 C -0.06736(9) 0.5163(4) 0.41054(16) 0.0534(9) Uani 1 1 d . . . . .
C57 C 0.28864(10) 0.5256(4) 0.36647(17) 0.0591(10) Uani 1 1 d . . . . .
H57 H 0.282411 0.588357 0.335372 0.071 Uiso 1 1 calc R U . . .
C45 C 0.41208(11) 1.2836(4) 0.79357(19) 0.0671(11) Uani 1 1 d . . . . .
H45 H 0.429954 1.332388 0.814382 0.080 Uiso 1 1 calc R U . . .
C6 C 0.60728(10) 1.0391(4) 0.84060(17) 0.0623(10) Uani 1 1 d . . . . .
H6A H 0.630284 1.040940 0.855439 0.075 Uiso 1 1 calc R U . . .
C65 C 0.15558(10) 0.6723(4) 0.29930(16) 0.0558(9) Uani 1 1 d . . . . .
C66 C 0.16821(12) 0.7841(4) 0.26670(18) 0.0710(11) Uani 1 1 d . . . . .
H66 H 0.191255 0.812142 0.272198 0.085 Uiso 1 1 calc R U . . .
C70 C -0.08376(11) 0.4434(4) 0.13328(17) 0.0640(10) Uani 1 1 d . . . . .
C54 C 0.30854(10) 0.3326(4) 0.45988(18) 0.0630(10) Uani 1 1 d . . . . .
H54 H 0.315115 0.268694 0.490334 0.076 Uiso 1 1 calc R U . . .
C19 C 0.47002(9) 0.7074(4) 0.50528(15) 0.0486(8) Uani 1 1 d . . . . .
O16 O -0.07649(13) 0.2592(4) 0.06795(18) 0.1263(15) Uani 1 1 d . . . . .
C32 C 0.16728(10) 0.9802(4) 0.65219(19) 0.0679(11) Uani 1 1 d . . . . .
H32 H 0.143193 0.982157 0.648480 0.081 Uiso 1 1 calc R U . . .
C73 C -0.05858(10) 0.6289(4) 0.21865(16) 0.0567(9) Uani 1 1 d . . . . .
C11 C 0.59511(9) 0.9739(4) 0.54133(17) 0.0577(9) Uani 1 1 d . . . . .
H11 H 0.590177 0.905538 0.511891 0.069 Uiso 1 1 calc R U . . .
C33 C 0.18455(10) 1.0656(4) 0.69480(18) 0.0650(10) Uani 1 1 d . . . . .
H33 H 0.171786 1.123595 0.719069 0.078 Uiso 1 1 calc R U . . .
C77 C -0.10719(11) 0.6899(4) 0.36181(19) 0.0677(11) Uani 1 1 d . . . . .
H77 H -0.111762 0.761821 0.333788 0.081 Uiso 1 1 calc R U . . .
C26 C 0.20833(11) 0.8989(5) 0.45048(18) 0.0738(12) Uani 1 1 d . . . . .
H26 H 0.188091 0.875506 0.468799 0.089 Uiso 1 1 calc R U . . .
C48 C 0.23967(10) 0.5171(4) 0.66957(16) 0.0587(9) Uani 1 1 d . . . . .
H48 H 0.223423 0.574639 0.686864 0.070 Uiso 1 1 calc R U . . .
C85 C 0.01871(10) 0.3197(4) 0.44860(16) 0.0549(9) Uani 1 1 d . . . . .
C55 C 0.33219(11) 0.3941(5) 0.4247(2) 0.0733(12) Uani 1 1 d . . . . .
H55 H 0.355474 0.370711 0.431421 0.088 Uiso 1 1 calc R U . . .
C56 C 0.32275(11) 0.4899(5) 0.3793(2) 0.0729(12) Uani 1 1 d . . . . .
H56 H 0.339820 0.530714 0.357140 0.087 Uiso 1 1 calc R U . . .
C86 C 0.04876(10) 0.3610(4) 0.41360(18) 0.0594(10) Uani 1 1 d . . . . .
C49 C 0.23005(10) 0.4271(4) 0.62283(16) 0.0568(9) Uani 1 1 d . . . . .
H49 H 0.207019 0.423315 0.608196 0.068 Uiso 1 1 calc R U . . .
C75 C -0.04972(12) 0.4347(5) 0.15290(19) 0.0787(13) Uani 1 1 d . . . . .
H75 H -0.035278 0.366569 0.137417 0.094 Uiso 1 1 calc R U . . .
C28 C 0.26921(10) 0.8746(4) 0.44397(17) 0.0640(10) Uani 1 1 d . . . . .
H28 H 0.290097 0.833771 0.457844 0.077 Uiso 1 1 calc R U . . .
C83 C -0.01925(10) 0.5558(4) 0.36057(16) 0.0588(9) Uani 1 1 d . . . . .
H83 H 0.002967 0.549263 0.346891 0.071 Uiso 1 1 calc R U . . .
C10 C 0.62739(10) 1.0366(4) 0.54737(19) 0.0681(11) Uani 1 1 d . . . . .
H10 H 0.644261 1.010082 0.521449 0.082 Uiso 1 1 calc R U . . .
C87 C 0.06731(10) 0.1967(4) 0.48326(17) 0.0604(10) Uani 1 1 d . . . . .
C44 C 0.37810(11) 1.3093(4) 0.80670(18) 0.0654(10) Uani 1 1 d . . . . .
H44 H 0.373456 1.376373 0.835831 0.078 Uiso 1 1 calc R U . . .
C24 C 0.23770(11) 1.0277(4) 0.37761(16) 0.0598(10) Uani 1 1 d . . . . .
C78 C -0.13167(11) 0.6429(5) 0.3989(2) 0.0776(12) Uani 1 1 d . . . . .
H78 H -0.153504 0.684681 0.395938 0.093 Uiso 1 1 calc R U . . .
C72 C -0.09285(11) 0.6373(5) 0.19860(19) 0.0720(11) Uani 1 1 d . . . . .
H72 H -0.107332 0.705365 0.214026 0.086 Uiso 1 1 calc R U . . .
C74 C -0.03721(11) 0.5294(5) 0.19626(19) 0.0743(12) Uani 1 1 d . . . . .
H74 H -0.014080 0.525363 0.210289 0.089 Uiso 1 1 calc R U . . .
C21 C 0.46347(11) 0.5337(4) 0.42704(18) 0.0663(11) Uani 1 1 d . . . . .
H21 H 0.472786 0.481301 0.396460 0.080 Uiso 1 1 calc R U . . .
C80 C -0.09325(10) 0.4716(5) 0.44716(18) 0.0676(11) Uani 1 1 d . . . . .
H80 H -0.089016 0.399884 0.475418 0.081 Uiso 1 1 calc R U . . .
C23 C 0.41439(11) 0.5902(4) 0.48494(18) 0.0665(11) Uani 1 1 d . . . . .
H23 H 0.391405 0.576060 0.493595 0.080 Uiso 1 1 calc R U . . .
C67 C 0.14563(14) 0.8534(5) 0.2256(2) 0.0870(14) Uani 1 1 d . . . . .
H67 H 0.153705 0.929097 0.203500 0.104 Uiso 1 1 calc R U . . .
C79 C -0.12541(11) 0.5362(5) 0.4406(2) 0.0821(13) Uani 1 1 d . . . . .
H79 H -0.143014 0.507182 0.464540 0.098 Uiso 1 1 calc R U . . .
C88 C 0.03222(10) 0.2134(4) 0.49152(17) 0.0578(9) Uani 1 1 d . . . . .
C89 C 0.01712(12) 0.1349(4) 0.53566(18) 0.0717(11) Uani 1 1 d . . . . .
H89 H -0.006172 0.146598 0.542772 0.086 Uiso 1 1 calc R U . . .
C29 C 0.26860(11) 0.9707(4) 0.39698(18) 0.0673(11) Uani 1 1 d . . . . .
H29 H 0.288873 0.995753 0.379098 0.081 Uiso 1 1 calc R U . . .
C92 C 0.08790(12) 0.1005(5) 0.5165(2) 0.0752(12) Uani 1 1 d . . . . .
H92 H 0.111323 0.089540 0.510174 0.090 Uiso 1 1 calc R U . . .
C71 C -0.10534(11) 0.5428(5) 0.1552(2) 0.0778(12) Uani 1 1 d . . . . .
H71 H -0.128422 0.546958 0.140858 0.093 Uiso 1 1 calc R U . . .
C22 C 0.42925(12) 0.5151(4) 0.43930(19) 0.0715(11) Uani 1 1 d . . . . .
H22 H 0.415772 0.450754 0.416467 0.086 Uiso 1 1 calc R U . . .
C25 C 0.20748(11) 0.9944(5) 0.4032(2) 0.0813(13) Uani 1 1 d . . . . .
H25 H 0.186670 1.035342 0.388978 0.098 Uiso 1 1 calc R U . . .
C68 C 0.11153(14) 0.8122(5) 0.2169(2) 0.0847(14) Uani 1 1 d . . . . .
H68 H 0.097122 0.859011 0.188313 0.102 Uiso 1 1 calc R U . . .
C90 C 0.03756(13) 0.0382(5) 0.5691(2) 0.0805(13) Uani 1 1 d . . . . .
H90 H 0.027677 -0.015919 0.598596 0.097 Uiso 1 1 calc R U . . .
C91 C 0.07179(14) 0.0214(5) 0.5595(2) 0.0829(14) Uani 1 1 d . . . . .
H91 H 0.084707 -0.044821 0.582326 0.100 Uiso 1 1 calc R U . . .
N7 N 0.28476(12) 0.6184(4) 0.73939(15) 0.0736(10) Uani 1 1 d . . . . .
O11 O 0.31534(10) 0.6314(4) 0.75292(17) 0.1128(12) Uani 1 1 d . . . . .
O12 O 0.26223(10) 0.6813(4) 0.76431(14) 0.0964(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 O8 1.428(3) . ?
S2 O9 1.423(3) . ?
S2 N5 1.657(3) . ?
S2 C27 1.753(4) . ?
S3 O14 1.424(3) . ?
S3 O13 1.409(3) . ?
S3 N8 1.665(3) . ?
S3 C50 1.760(4) . ?
S1 O3 1.417(3) . ?
S1 N2 1.662(3) . ?
S1 O4 1.418(3) . ?
S1 C4 1.754(3) . ?
S4 O18 1.430(3) . ?
S4 N11 1.660(3) . ?
S4 O19 1.413(3) . ?
S4 C73 1.752(4) . ?
O10 C40 1.237(4) . ?
O15 C63 1.239(4) . ?
O5 C17 1.229(4) . ?
N5 C37 1.406(4) . ?
N5 C30 1.411(4) . ?
N2 C7 1.413(4) . ?
N2 C14 1.396(4) . ?
O20 C86 1.231(4) . ?
C38 H38 0.9300 . ?
C38 C36 1.443(4) . ?
C38 C39 1.347(4) . ?
N8 C60 1.387(4) . ?
N8 C53 1.414(4) . ?
N6 H6 0.8600 . ?
N6 C41 1.390(4) . ?
N6 C40 1.360(4) . ?
N9 H9 0.8600 . ?
N9 C63 1.358(4) . ?
N9 C64 1.386(5) . ?
N11 C76 1.414(5) . ?
N11 C83 1.392(4) . ?
C37 H37 0.9300 . ?
C37 C36 1.364(4) . ?
C60 H60 0.9300 . ?
C60 C59 1.357(4) . ?
N4 O7 1.213(4) . ?
N4 O6 1.223(5) . ?
N4 C24 1.483(5) . ?
C15 H15 0.9300 . ?
C15 C13 1.444(4) . ?
C15 C16 1.351(4) . ?
C42 C41 1.390(4) . ?
C42 C43 1.379(5) . ?
C42 C39 1.463(4) . ?
C46 H46 0.9300 . ?
C46 C41 1.382(5) . ?
C46 C45 1.375(5) . ?
O2 N1 1.218(5) . ?
N3 H3 0.8600 . ?
N3 C18 1.400(5) . ?
N3 C17 1.359(4) . ?
C59 C61 1.440(5) . ?
C59 C58 1.452(5) . ?
N12 H12 0.8600 . ?
N12 C86 1.353(5) . ?
N12 C87 1.390(5) . ?
C40 C39 1.498(5) . ?
C7 C12 1.405(5) . ?
C7 C8 1.385(5) . ?
C36 C35 1.453(4) . ?
C30 C35 1.388(4) . ?
C30 C31 1.389(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.381(5) . ?
C53 C58 1.399(5) . ?
C53 C54 1.390(5) . ?
C62 C61 1.342(5) . ?
C62 C63 1.492(5) . ?
C62 C65 1.472(5) . ?
C61 H61 0.9300 . ?
C13 C14 1.363(4) . ?
C13 C12 1.448(4) . ?
C14 H14 0.9300 . ?
C16 C17 1.487(5) . ?
C16 C19 1.455(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.387(5) . ?
C5 C6 1.380(5) . ?
O17 N10 1.199(5) . ?
C35 C34 1.392(5) . ?
C50 C51 1.389(5) . ?
C50 C49 1.370(5) . ?
N1 C1 1.465(5) . ?
N1 O1 1.206(5) . ?
C12 C11 1.396(5) . ?
C84 H84 0.9300 . ?
C84 C82 1.436(5) . ?
C84 C85 1.357(5) . ?
C58 C57 1.404(5) . ?
C27 C26 1.373(5) . ?
C27 C28 1.364(5) . ?
C51 H51 0.9300 . ?
C51 C52 1.378(5) . ?
C34 H34 0.9300 . ?
C34 C33 1.375(5) . ?
C76 C81 1.401(5) . ?
C76 C77 1.386(5) . ?
C47 C52 1.374(5) . ?
C47 C48 1.377(5) . ?
C47 N7 1.477(5) . ?
C64 C69 1.384(5) . ?
C64 C65 1.392(5) . ?
C52 H52 0.9300 . ?
C1 C2 1.379(5) . ?
C1 C6 1.372(5) . ?
C4 C3 1.374(5) . ?
C82 C81 1.455(5) . ?
C82 C83 1.362(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(5) . ?
C18 C19 1.410(5) . ?
C18 C23 1.368(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(5) . ?
C69 H69 0.9300 . ?
C69 C68 1.369(6) . ?
N10 C70 1.471(5) . ?
N10 O16 1.214(5) . ?
C3 H3A 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.382(5) . ?
C20 C21 1.391(5) . ?
C9 H9A 0.9300 . ?
C9 C10 1.387(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.374(5) . ?
C81 C80 1.392(5) . ?
C57 H57 0.9300 . ?
C57 C56 1.374(5) . ?
C45 H45 0.9300 . ?
C45 C44 1.384(5) . ?
C6 H6A 0.9300 . ?
C65 C66 1.383(5) . ?
C66 H66 0.9300 . ?
C66 C67 1.388(6) . ?
C70 C75 1.364(5) . ?
C70 C71 1.363(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.367(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.383(5) . ?
C73 C72 1.374(5) . ?
C73 C74 1.363(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.379(5) . ?
C33 H33 0.9300 . ?
C77 H77 0.9300 . ?
C77 C78 1.366(6) . ?
C26 H26 0.9300 . ?
C26 C25 1.383(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.375(5) . ?
C85 C86 1.488(5) . ?
C85 C88 1.458(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.386(6) . ?
C56 H56 0.9300 . ?
C49 H49 0.9300 . ?
C75 H75 0.9300 . ?
C75 C74 1.379(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.382(5) . ?
C83 H83 0.9300 . ?
C10 H10 0.9300 . ?
C87 C88 1.389(5) . ?
C87 C92 1.389(5) . ?
C44 H44 0.9300 . ?
C24 C29 1.356(5) . ?
C24 C25 1.366(5) . ?
C78 H78 0.9300 . ?
C78 C79 1.378(6) . ?
C72 H72 0.9300 . ?
C72 C71 1.379(6) . ?
C74 H74 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.378(6) . ?
C80 H80 0.9300 . ?
C80 C79 1.384(6) . ?
C23 H23 0.9300 . ?
C23 C22 1.389(6) . ?
C67 H67 0.9300 . ?
C67 C68 1.377(6) . ?
C79 H79 0.9300 . ?
C88 C89 1.385(5) . ?
C89 H89 0.9300 . ?
C89 C90 1.392(6) . ?
C29 H29 0.9300 . ?
C92 H92 0.9300 . ?
C92 C91 1.389(6) . ?
C71 H71 0.9300 . ?
C22 H22 0.9300 . ?
C25 H25 0.9300 . ?
C68 H68 0.9300 . ?
C90 H90 0.9300 . ?
C90 C91 1.362(6) . ?
C91 H91 0.9300 . ?
N7 O11 1.208(4) . ?
N7 O12 1.214(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 S2 N5 106.20(15) . . ?
O8 S2 C27 108.09(16) . . ?
O9 S2 O8 122.45(17) . . ?
O9 S2 N5 105.41(15) . . ?
O9 S2 C27 108.02(17) . . ?
N5 S2 C27 105.46(15) . . ?
O14 S3 N8 105.24(15) . . ?
O14 S3 C50 108.75(17) . . ?
O13 S3 O14 122.52(17) . . ?
O13 S3 N8 105.82(16) . . ?
O13 S3 C50 107.54(17) . . ?
N8 S3 C50 105.79(14) . . ?
O3 S1 N2 105.33(15) . . ?
O3 S1 O4 121.76(17) . . ?
O3 S1 C4 108.51(17) . . ?
N2 S1 C4 103.51(15) . . ?
O4 S1 N2 107.05(16) . . ?
O4 S1 C4 109.12(17) . . ?
O18 S4 N11 104.85(17) . . ?
O18 S4 C73 108.70(19) . . ?
N11 S4 C73 103.64(16) . . ?
O19 S4 O18 121.5(2) . . ?
O19 S4 N11 107.25(17) . . ?
O19 S4 C73 109.36(19) . . ?
C37 N5 S2 122.4(2) . . ?
C37 N5 C30 108.8(3) . . ?
C30 N5 S2 128.0(2) . . ?
C7 N2 S1 127.4(2) . . ?
C14 N2 S1 123.2(2) . . ?
C14 N2 C7 108.6(3) . . ?
C36 C38 H38 113.3 . . ?
C39 C38 H38 113.3 . . ?
C39 C38 C36 133.3(3) . . ?
C60 N8 S3 123.6(2) . . ?
C60 N8 C53 108.7(3) . . ?
C53 N8 S3 127.3(2) . . ?
C41 N6 H6 123.9 . . ?
C40 N6 H6 123.9 . . ?
C40 N6 C41 112.3(3) . . ?
C63 N9 H9 124.0 . . ?
C63 N9 C64 112.1(3) . . ?
C64 N9 H9 124.0 . . ?
C76 N11 S4 126.5(3) . . ?
C83 N11 S4 123.8(3) . . ?
C83 N11 C76 108.0(3) . . ?
N5 C37 H37 125.5 . . ?
C36 C37 N5 109.1(3) . . ?
C36 C37 H37 125.5 . . ?
N8 C60 H60 125.1 . . ?
C59 C60 N8 109.9(3) . . ?
C59 C60 H60 125.1 . . ?
O7 N4 O6 124.4(4) . . ?
O7 N4 C24 117.9(4) . . ?
O6 N4 C24 117.7(4) . . ?
C13 C15 H15 113.1 . . ?
C16 C15 H15 113.1 . . ?
C16 C15 C13 133.8(3) . . ?
C41 C42 C39 107.7(3) . . ?
C43 C42 C41 118.9(3) . . ?
C43 C42 C39 133.4(3) . . ?
C41 C46 H46 121.2 . . ?
C45 C46 H46 121.2 . . ?
C45 C46 C41 117.6(4) . . ?
N6 C41 C42 108.8(3) . . ?
C46 C41 N6 128.7(3) . . ?
C46 C41 C42 122.5(3) . . ?
C18 N3 H3 124.1 . . ?
C17 N3 H3 124.1 . . ?
C17 N3 C18 111.9(3) . . ?
C60 C59 C61 130.1(3) . . ?
C60 C59 C58 107.0(3) . . ?
C61 C59 C58 122.9(3) . . ?
C86 N12 H12 124.0 . . ?
C86 N12 C87 112.1(3) . . ?
C87 N12 H12 124.0 . . ?
O10 C40 N6 123.7(3) . . ?
O10 C40 C39 130.3(3) . . ?
N6 C40 C39 106.0(3) . . ?
C12 C7 N2 106.4(3) . . ?
C8 C7 N2 130.2(3) . . ?
C8 C7 C12 123.3(3) . . ?
C38 C36 C35 122.8(3) . . ?
C37 C36 C38 130.2(3) . . ?
C37 C36 C35 106.8(3) . . ?
C35 C30 N5 106.7(3) . . ?
C35 C30 C31 122.7(3) . . ?
C31 C30 N5 130.5(3) . . ?
C42 C43 H43 120.5 . . ?
C42 C43 C44 119.1(3) . . ?
C44 C43 H43 120.5 . . ?
C58 C53 N8 106.6(3) . . ?
C54 C53 N8 130.4(3) . . ?
C54 C53 C58 123.0(3) . . ?
C61 C62 C63 129.7(3) . . ?
C61 C62 C65 125.7(3) . . ?
C65 C62 C63 104.4(3) . . ?
C59 C61 H61 114.0 . . ?
C62 C61 C59 132.1(3) . . ?
C62 C61 H61 114.0 . . ?
C15 C13 C12 123.6(3) . . ?
C14 C13 C15 129.6(3) . . ?
C14 C13 C12 106.8(3) . . ?
N2 C14 H14 125.1 . . ?
C13 C14 N2 109.9(3) . . ?
C13 C14 H14 125.1 . . ?
C38 C39 C42 124.6(3) . . ?
C38 C39 C40 130.1(3) . . ?
C42 C39 C40 105.3(3) . . ?
C15 C16 C17 128.1(3) . . ?
C15 C16 C19 126.6(3) . . ?
C19 C16 C17 105.2(3) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C6 C5 C4 118.8(3) . . ?
C30 C35 C36 108.5(3) . . ?
C30 C35 C34 119.4(3) . . ?
C34 C35 C36 132.1(3) . . ?
O15 C63 N9 124.0(3) . . ?
O15 C63 C62 129.1(3) . . ?
N9 C63 C62 106.8(3) . . ?
C51 C50 S3 119.7(3) . . ?
C49 C50 S3 119.6(3) . . ?
C49 C50 C51 120.7(3) . . ?
O2 N1 C1 118.5(4) . . ?
O1 N1 O2 123.4(4) . . ?
O1 N1 C1 118.1(4) . . ?
C7 C12 C13 108.3(3) . . ?
C11 C12 C7 118.3(3) . . ?
C11 C12 C13 133.4(3) . . ?
C82 C84 H84 113.3 . . ?
C85 C84 H84 113.3 . . ?
C85 C84 C82 133.4(4) . . ?
C53 C58 C59 107.8(3) . . ?
C53 C58 C57 118.7(3) . . ?
C57 C58 C59 133.5(3) . . ?
C26 C27 S2 119.0(3) . . ?
C28 C27 S2 120.5(3) . . ?
C28 C27 C26 120.6(4) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 C50 119.6(3) . . ?
C52 C51 H51 120.2 . . ?
C35 C34 H34 120.9 . . ?
C33 C34 C35 118.1(4) . . ?
C33 C34 H34 120.9 . . ?
C81 C76 N11 107.0(3) . . ?
C77 C76 N11 129.7(4) . . ?
C77 C76 C81 123.3(4) . . ?
C52 C47 C48 122.6(4) . . ?
C52 C47 N7 118.6(4) . . ?
C48 C47 N7 118.7(4) . . ?
N9 C64 C65 108.6(3) . . ?
C69 C64 N9 129.4(4) . . ?
C69 C64 C65 121.9(4) . . ?
C51 C52 H52 120.8 . . ?
C47 C52 C51 118.5(4) . . ?
C47 C52 H52 120.8 . . ?
C2 C1 N1 118.0(4) . . ?
C6 C1 N1 119.4(4) . . ?
C6 C1 C2 122.6(3) . . ?
C5 C4 S1 120.0(3) . . ?
C3 C4 S1 118.4(3) . . ?
C3 C4 C5 121.6(3) . . ?
C84 C82 C81 123.3(3) . . ?
C83 C82 C84 130.4(3) . . ?
C83 C82 C81 106.2(3) . . ?
C7 C8 H8 121.7 . . ?
C9 C8 C7 116.7(4) . . ?
C9 C8 H8 121.7 . . ?
N3 C18 C19 107.8(3) . . ?
C23 C18 N3 129.7(4) . . ?
C23 C18 C19 122.5(4) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.2(4) . . ?
C3 C2 H2 120.9 . . ?
C64 C69 H69 121.0 . . ?
C68 C69 C64 117.9(4) . . ?
C68 C69 H69 121.0 . . ?
O17 N10 C70 118.5(5) . . ?
O17 N10 O16 124.7(5) . . ?
O16 N10 C70 116.8(4) . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
O5 C17 N3 124.2(3) . . ?
O5 C17 C16 128.8(3) . . ?
N3 C17 C16 107.0(3) . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.1(4) . . ?
C21 C20 H20 120.5 . . ?
C8 C9 H9A 119.2 . . ?
C8 C9 C10 121.7(4) . . ?
C10 C9 H9A 119.2 . . ?
C30 C31 H31 121.7 . . ?
C32 C31 C30 116.6(4) . . ?
C32 C31 H31 121.7 . . ?
C76 C81 C82 108.1(3) . . ?
C80 C81 C76 118.5(4) . . ?
C80 C81 C82 133.4(4) . . ?
C58 C57 H57 120.8 . . ?
C56 C57 C58 118.3(4) . . ?
C56 C57 H57 120.8 . . ?
C46 C45 H45 119.7 . . ?
C46 C45 C44 120.7(4) . . ?
C44 C45 H45 119.7 . . ?
C5 C6 H6A 120.5 . . ?
C1 C6 C5 119.0(4) . . ?
C1 C6 H6A 120.5 . . ?
C64 C65 C62 107.9(3) . . ?
C66 C65 C62 132.6(4) . . ?
C66 C65 C64 119.5(4) . . ?
C65 C66 H66 120.8 . . ?
C65 C66 C67 118.3(4) . . ?
C67 C66 H66 120.8 . . ?
C75 C70 N10 118.5(4) . . ?
C71 C70 N10 119.8(4) . . ?
C71 C70 C75 121.8(4) . . ?
C53 C54 H54 121.9 . . ?
C55 C54 C53 116.3(4) . . ?
C55 C54 H54 121.9 . . ?
C18 C19 C16 108.1(3) . . ?
C20 C19 C16 133.0(3) . . ?
C20 C19 C18 118.9(3) . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.5(4) . . ?
C33 C32 H32 119.2 . . ?
C72 C73 S4 120.6(3) . . ?
C74 C73 S4 118.4(3) . . ?
C74 C73 C72 121.0(4) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 C12 118.6(4) . . ?
C10 C11 H11 120.7 . . ?
C34 C33 C32 121.6(4) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C76 C77 H77 122.0 . . ?
C78 C77 C76 116.0(4) . . ?
C78 C77 H77 122.0 . . ?
C27 C26 H26 120.3 . . ?
C27 C26 C25 119.3(4) . . ?
C25 C26 H26 120.3 . . ?
C47 C48 H48 120.9 . . ?
C49 C48 C47 118.3(4) . . ?
C49 C48 H48 120.9 . . ?
C84 C85 C86 128.5(4) . . ?
C84 C85 C88 126.3(4) . . ?
C88 C85 C86 105.2(3) . . ?
C54 C55 H55 118.8 . . ?
C54 C55 C56 122.4(4) . . ?
C56 C55 H55 118.8 . . ?
C57 C56 C55 121.2(4) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
O20 C86 N12 125.0(4) . . ?
O20 C86 C85 128.6(4) . . ?
N12 C86 C85 106.4(4) . . ?
C50 C49 C48 120.3(4) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C70 C75 H75 120.8 . . ?
C70 C75 C74 118.4(4) . . ?
C74 C75 H75 120.8 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(4) . . ?
C29 C28 H28 119.8 . . ?
N11 C83 H83 124.6 . . ?
C82 C83 N11 110.7(3) . . ?
C82 C83 H83 124.6 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.5(4) . . ?
C11 C10 H10 119.3 . . ?
C88 C87 N12 108.5(3) . . ?
C92 C87 N12 129.0(4) . . ?
C92 C87 C88 122.5(4) . . ?
C43 C44 C45 121.2(4) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C29 C24 N4 119.4(4) . . ?
C29 C24 C25 122.4(4) . . ?
C25 C24 N4 118.2(4) . . ?
C77 C78 H78 118.6 . . ?
C77 C78 C79 122.8(4) . . ?
C79 C78 H78 118.6 . . ?
C73 C72 H72 120.6 . . ?
C73 C72 C71 118.7(4) . . ?
C71 C72 H72 120.6 . . ?
C73 C74 C75 120.3(4) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 H21 119.7 . . ?
C81 C80 H80 120.7 . . ?
C79 C80 C81 118.5(4) . . ?
C79 C80 H80 120.7 . . ?
C18 C23 H23 121.3 . . ?
C18 C23 C22 117.3(4) . . ?
C22 C23 H23 121.3 . . ?
C66 C67 H67 119.4 . . ?
C68 C67 C66 121.3(4) . . ?
C68 C67 H67 119.4 . . ?
C78 C79 C80 120.8(4) . . ?
C78 C79 H79 119.6 . . ?
C80 C79 H79 119.6 . . ?
C87 C88 C85 107.8(3) . . ?
C89 C88 C85 132.9(4) . . ?
C89 C88 C87 119.3(4) . . ?
C88 C89 H89 120.7 . . ?
C88 C89 C90 118.6(4) . . ?
C90 C89 H89 120.7 . . ?
C28 C29 H29 120.8 . . ?
C24 C29 C28 118.3(4) . . ?
C24 C29 H29 120.8 . . ?
C87 C92 H92 121.6 . . ?
C87 C92 C91 116.7(4) . . ?
C91 C92 H92 121.6 . . ?
C70 C71 C72 119.8(4) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
C21 C22 C23 121.6(4) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C26 C25 H25 120.5 . . ?
C24 C25 C26 118.9(4) . . ?
C24 C25 H25 120.5 . . ?
C69 C68 C67 121.1(4) . . ?
C69 C68 H68 119.5 . . ?
C67 C68 H68 119.5 . . ?
C89 C90 H90 119.4 . . ?
C91 C90 C89 121.2(5) . . ?
C91 C90 H90 119.4 . . ?
C92 C91 H91 119.1 . . ?
C90 C91 C92 121.7(4) . . ?
C90 C91 H91 119.1 . . ?
O11 N7 C47 118.5(4) . . ?
O11 N7 O12 123.7(4) . . ?
O12 N7 C47 117.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 N5 C37 C36 171.4(2) . . . . ?
S2 N5 C30 C35 -170.8(2) . . . . ?
S2 N5 C30 C31 9.9(5) . . . . ?
S2 C27 C26 C25 179.1(3) . . . . ?
S2 C27 C28 C29 -178.6(3) . . . . ?
S3 N8 C60 C59 173.9(2) . . . . ?
S3 N8 C53 C58 -172.9(2) . . . . ?
S3 N8 C53 C54 7.9(5) . . . . ?
S3 C50 C51 C52 179.7(3) . . . . ?
S3 C50 C49 C48 -179.2(3) . . . . ?
S1 N2 C7 C12 171.7(2) . . . . ?
S1 N2 C7 C8 -8.7(5) . . . . ?
S1 N2 C14 C13 -172.3(2) . . . . ?
S1 C4 C3 C2 177.2(3) . . . . ?
S4 N11 C76 C81 167.1(2) . . . . ?
S4 N11 C76 C77 -14.5(5) . . . . ?
S4 N11 C83 C82 -168.2(3) . . . . ?
S4 C73 C72 C71 -178.3(3) . . . . ?
S4 C73 C74 C75 178.2(3) . . . . ?
O10 C40 C39 C38 -1.2(6) . . . . ?
O10 C40 C39 C42 179.0(3) . . . . ?
O8 S2 N5 C37 159.6(2) . . . . ?
O8 S2 N5 C30 -32.2(3) . . . . ?
O8 S2 C27 C26 25.1(3) . . . . ?
O8 S2 C27 C28 -156.7(3) . . . . ?
O9 S2 N5 C37 28.3(3) . . . . ?
O9 S2 N5 C30 -163.5(3) . . . . ?
O9 S2 C27 C26 159.5(3) . . . . ?
O9 S2 C27 C28 -22.2(3) . . . . ?
O14 S3 N8 C60 17.4(3) . . . . ?
O14 S3 N8 C53 -170.7(3) . . . . ?
O14 S3 C50 C51 154.3(3) . . . . ?
O14 S3 C50 C49 -25.7(3) . . . . ?
O3 S1 N2 C7 165.1(3) . . . . ?
O3 S1 N2 C14 -25.7(3) . . . . ?
O3 S1 C4 C5 -154.3(3) . . . . ?
O3 S1 C4 C3 26.8(3) . . . . ?
N5 S2 C27 C26 -88.2(3) . . . . ?
N5 S2 C27 C28 90.1(3) . . . . ?
N5 C37 C36 C38 -177.0(3) . . . . ?
N5 C37 C36 C35 -0.6(3) . . . . ?
N5 C30 C35 C36 0.9(3) . . . . ?
N5 C30 C35 C34 -180.0(3) . . . . ?
N5 C30 C31 C32 -179.9(3) . . . . ?
N2 S1 C4 C5 94.2(3) . . . . ?
N2 S1 C4 C3 -84.8(3) . . . . ?
N2 C7 C12 C13 -0.8(3) . . . . ?
N2 C7 C12 C11 178.7(3) . . . . ?
N2 C7 C8 C9 -178.9(3) . . . . ?
O13 S3 N8 C60 148.4(3) . . . . ?
O13 S3 N8 C53 -39.7(3) . . . . ?
O13 S3 C50 C51 19.6(3) . . . . ?
O13 S3 C50 C49 -160.4(3) . . . . ?
C38 C36 C35 C30 176.5(3) . . . . ?
C38 C36 C35 C34 -2.4(5) . . . . ?
N8 S3 C50 C51 -93.1(3) . . . . ?
N8 S3 C50 C49 86.9(3) . . . . ?
N8 C60 C59 C61 -179.6(3) . . . . ?
N8 C60 C59 C58 -1.1(4) . . . . ?
N8 C53 C58 C59 -0.6(3) . . . . ?
N8 C53 C58 C57 179.6(3) . . . . ?
N8 C53 C54 C55 -179.9(3) . . . . ?
N6 C40 C39 C38 179.8(3) . . . . ?
N6 C40 C39 C42 0.0(4) . . . . ?
O4 S1 N2 C7 34.2(3) . . . . ?
O4 S1 N2 C14 -156.7(3) . . . . ?
O4 S1 C4 C5 -19.5(3) . . . . ?
O4 S1 C4 C3 161.5(3) . . . . ?
O18 S4 N11 C76 170.1(3) . . . . ?
O18 S4 N11 C83 -26.6(3) . . . . ?
O18 S4 C73 C72 -154.2(3) . . . . ?
O18 S4 C73 C74 27.5(4) . . . . ?
N9 C64 C69 C68 -179.1(4) . . . . ?
N9 C64 C65 C62 1.1(4) . . . . ?
N9 C64 C65 C66 -179.4(3) . . . . ?
N11 S4 C73 C72 94.7(3) . . . . ?
N11 S4 C73 C74 -83.6(3) . . . . ?
N11 C76 C81 C82 -0.4(4) . . . . ?
N11 C76 C81 C80 179.4(3) . . . . ?
N11 C76 C77 C78 -178.8(4) . . . . ?
C37 N5 C30 C35 -1.3(3) . . . . ?
C37 N5 C30 C31 179.3(3) . . . . ?
C37 C36 C35 C30 -0.2(4) . . . . ?
C37 C36 C35 C34 -179.2(3) . . . . ?
C60 N8 C53 C58 -0.1(3) . . . . ?
C60 N8 C53 C54 -179.2(3) . . . . ?
C60 C59 C61 C62 -15.0(6) . . . . ?
C60 C59 C58 C53 1.0(4) . . . . ?
C60 C59 C58 C57 -179.2(4) . . . . ?
N4 C24 C29 C28 -178.6(3) . . . . ?
N4 C24 C25 C26 179.1(4) . . . . ?
C15 C13 C14 N2 -179.3(3) . . . . ?
C15 C13 C12 C7 -179.9(3) . . . . ?
C15 C13 C12 C11 0.7(6) . . . . ?
C15 C16 C17 O5 -3.6(6) . . . . ?
C15 C16 C17 N3 177.4(3) . . . . ?
C15 C16 C19 C18 -177.5(3) . . . . ?
C15 C16 C19 C20 2.5(6) . . . . ?
O7 N4 C24 C29 -6.3(5) . . . . ?
O7 N4 C24 C25 174.4(4) . . . . ?
C42 C43 C44 C45 -0.5(6) . . . . ?
C46 C45 C44 C43 1.0(6) . . . . ?
C41 N6 C40 O10 -178.4(3) . . . . ?
C41 N6 C40 C39 0.7(4) . . . . ?
C41 C42 C43 C44 -0.7(5) . . . . ?
C41 C42 C39 C38 179.5(3) . . . . ?
C41 C42 C39 C40 -0.7(4) . . . . ?
C41 C46 C45 C44 -0.3(6) . . . . ?
O2 N1 C1 C2 173.0(4) . . . . ?
O2 N1 C1 C6 -6.5(6) . . . . ?
N3 C18 C19 C16 -0.4(4) . . . . ?
N3 C18 C19 C20 179.6(3) . . . . ?
N3 C18 C23 C22 -179.9(4) . . . . ?
C59 C58 C57 C56 -179.9(4) . . . . ?
N12 C87 C88 C85 0.0(4) . . . . ?
N12 C87 C88 C89 -179.3(3) . . . . ?
N12 C87 C92 C91 -179.1(4) . . . . ?
C40 N6 C41 C42 -1.1(4) . . . . ?
C40 N6 C41 C46 178.2(4) . . . . ?
C7 N2 C14 C13 -1.4(4) . . . . ?
C7 C12 C11 C10 0.4(5) . . . . ?
C7 C8 C9 C10 0.1(6) . . . . ?
C36 C38 C39 C42 175.5(3) . . . . ?
C36 C38 C39 C40 -4.2(6) . . . . ?
C36 C35 C34 C33 178.8(3) . . . . ?
C30 N5 C37 C36 1.2(3) . . . . ?
C30 C35 C34 C33 0.0(5) . . . . ?
C30 C31 C32 C33 -0.6(6) . . . . ?
C43 C42 C41 N6 -179.1(3) . . . . ?
C43 C42 C41 C46 1.4(5) . . . . ?
C43 C42 C39 C38 -0.2(6) . . . . ?
C43 C42 C39 C40 179.6(4) . . . . ?
C53 N8 C60 C59 0.7(4) . . . . ?
C53 C58 C57 C56 -0.2(5) . . . . ?
C53 C54 C55 C56 0.2(6) . . . . ?
C62 C65 C66 C67 177.9(4) . . . . ?
O19 S4 N11 C76 39.6(3) . . . . ?
O19 S4 N11 C83 -157.0(3) . . . . ?
O19 S4 C73 C72 -19.4(4) . . . . ?
O19 S4 C73 C74 162.3(3) . . . . ?
C61 C59 C58 C53 179.7(3) . . . . ?
C61 C59 C58 C57 -0.6(6) . . . . ?
C61 C62 C63 O15 7.5(7) . . . . ?
C61 C62 C63 N9 -171.3(4) . . . . ?
C61 C62 C65 C64 172.2(3) . . . . ?
C61 C62 C65 C66 -7.3(6) . . . . ?
C13 C15 C16 C17 1.3(6) . . . . ?
C13 C15 C16 C19 179.0(3) . . . . ?
C13 C12 C11 C10 179.7(4) . . . . ?
C14 N2 C7 C12 1.3(3) . . . . ?
C14 N2 C7 C8 -179.1(3) . . . . ?
C14 C13 C12 C7 0.0(4) . . . . ?
C14 C13 C12 C11 -179.4(4) . . . . ?
C39 C38 C36 C37 3.8(6) . . . . ?
C39 C38 C36 C35 -172.1(4) . . . . ?
C39 C42 C41 N6 1.1(4) . . . . ?
C39 C42 C41 C46 -178.3(3) . . . . ?
C39 C42 C43 C44 179.0(4) . . . . ?
C16 C15 C13 C14 0.4(6) . . . . ?
C16 C15 C13 C12 -179.7(4) . . . . ?
C5 C4 C3 C2 -1.7(5) . . . . ?
O17 N10 C70 C75 179.8(4) . . . . ?
O17 N10 C70 C71 -0.3(6) . . . . ?
C35 C30 C31 C32 0.9(5) . . . . ?
C35 C34 C33 C32 0.3(6) . . . . ?
C63 N9 C64 C69 179.2(4) . . . . ?
C63 N9 C64 C65 1.1(5) . . . . ?
C63 C62 C61 C59 -5.8(6) . . . . ?
C63 C62 C65 C64 -2.6(4) . . . . ?
C63 C62 C65 C66 177.9(4) . . . . ?
C50 S3 N8 C60 -97.6(3) . . . . ?
C50 S3 N8 C53 74.3(3) . . . . ?
C50 C51 C52 C47 -1.0(5) . . . . ?
N1 C1 C2 C3 -178.2(3) . . . . ?
N1 C1 C6 C5 177.9(3) . . . . ?
C12 C7 C8 C9 0.6(5) . . . . ?
C12 C13 C14 N2 0.8(4) . . . . ?
C12 C11 C10 C9 0.3(6) . . . . ?
C84 C82 C81 C76 177.7(3) . . . . ?
C84 C82 C81 C80 -2.1(6) . . . . ?
C84 C82 C83 N11 -176.6(3) . . . . ?
C84 C85 C86 O20 -4.1(7) . . . . ?
C84 C85 C86 N12 176.8(4) . . . . ?
C84 C85 C88 C87 -177.7(4) . . . . ?
C84 C85 C88 C89 1.5(7) . . . . ?
C58 C59 C61 C62 166.7(4) . . . . ?
C58 C53 C54 C55 1.1(5) . . . . ?
C58 C57 C56 C55 1.5(6) . . . . ?
C27 S2 N5 C37 -85.9(3) . . . . ?
C27 S2 N5 C30 82.3(3) . . . . ?
C27 C26 C25 C24 -0.6(7) . . . . ?
C27 C28 C29 C24 -0.4(6) . . . . ?
C51 C50 C49 C48 0.9(5) . . . . ?
C76 N11 C83 C82 -2.3(4) . . . . ?
C76 C81 C80 C79 -0.4(5) . . . . ?
C76 C77 C78 C79 -0.2(6) . . . . ?
C47 C48 C49 C50 0.0(5) . . . . ?
C64 N9 C63 O15 178.4(4) . . . . ?
C64 N9 C63 C62 -2.7(4) . . . . ?
C64 C69 C68 C67 -0.8(7) . . . . ?
C64 C65 C66 C67 -1.5(6) . . . . ?
C52 C47 C48 C49 -1.4(5) . . . . ?
C52 C47 N7 O11 7.8(5) . . . . ?
C52 C47 N7 O12 -171.8(4) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C4 S1 N2 C7 -81.0(3) . . . . ?
C4 S1 N2 C14 88.1(3) . . . . ?
C4 C5 C6 C1 0.2(5) . . . . ?
C82 C84 C85 C86 -0.5(7) . . . . ?
C82 C84 C85 C88 178.3(4) . . . . ?
C82 C81 C80 C79 179.4(4) . . . . ?
O1 N1 C1 C2 -5.6(5) . . . . ?
O1 N1 C1 C6 174.9(4) . . . . ?
C8 C7 C12 C13 179.6(3) . . . . ?
C8 C7 C12 C11 -0.9(5) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
C18 N3 C17 O5 -178.5(3) . . . . ?
C18 N3 C17 C16 0.5(4) . . . . ?
C18 C23 C22 C21 1.3(6) . . . . ?
C2 C1 C6 C5 -1.6(6) . . . . ?
C69 C64 C65 C62 -177.2(4) . . . . ?
C69 C64 C65 C66 2.4(6) . . . . ?
N10 C70 C75 C74 -179.8(4) . . . . ?
N10 C70 C71 C72 179.7(4) . . . . ?
O6 N4 C24 C29 172.4(4) . . . . ?
O6 N4 C24 C25 -6.9(6) . . . . ?
C17 N3 C18 C19 -0.1(4) . . . . ?
C17 N3 C18 C23 178.7(4) . . . . ?
C17 C16 C19 C18 0.7(4) . . . . ?
C17 C16 C19 C20 -179.3(4) . . . . ?
C20 C21 C22 C23 -0.6(6) . . . . ?
C31 C30 C35 C36 -179.6(3) . . . . ?
C31 C30 C35 C34 -0.6(5) . . . . ?
C31 C32 C33 C34 0.0(6) . . . . ?
C81 C76 C77 C78 -0.6(5) . . . . ?
C81 C82 C83 N11 2.0(4) . . . . ?
C81 C80 C79 C78 -0.3(6) . . . . ?
C45 C46 C41 N6 179.8(3) . . . . ?
C45 C46 C41 C42 -0.9(5) . . . . ?
C6 C5 C4 S1 -177.5(3) . . . . ?
C6 C5 C4 C3 1.4(5) . . . . ?
C6 C1 C2 C3 1.3(6) . . . . ?
C65 C62 C61 C59 -179.3(3) . . . . ?
C65 C62 C63 O15 -178.0(4) . . . . ?
C65 C62 C63 N9 3.2(4) . . . . ?
C65 C64 C69 C68 -1.2(6) . . . . ?
C65 C66 C67 C68 -0.4(7) . . . . ?
C66 C67 C68 C69 1.6(7) . . . . ?
C70 C75 C74 C73 0.0(7) . . . . ?
C54 C53 C58 C59 178.6(3) . . . . ?
C54 C53 C58 C57 -1.1(5) . . . . ?
C54 C55 C56 C57 -1.5(6) . . . . ?
C19 C16 C17 O5 178.3(4) . . . . ?
C19 C16 C17 N3 -0.7(4) . . . . ?
C19 C18 C23 C22 -1.3(5) . . . . ?
C19 C20 C21 C22 0.0(6) . . . . ?
O16 N10 C70 C75 -2.2(6) . . . . ?
O16 N10 C70 C71 177.7(4) . . . . ?
C73 S4 N11 C76 -76.0(3) . . . . ?
C73 S4 N11 C83 87.3(3) . . . . ?
C73 C72 C71 C70 0.3(6) . . . . ?
C77 C76 C81 C82 -178.9(3) . . . . ?
C77 C76 C81 C80 0.9(5) . . . . ?
C77 C78 C79 C80 0.7(7) . . . . ?
C26 C27 C28 C29 -0.4(6) . . . . ?
C48 C47 C52 C51 1.9(6) . . . . ?
C48 C47 N7 O11 -172.3(4) . . . . ?
C48 C47 N7 O12 8.2(5) . . . . ?
C85 C84 C82 C81 -176.6(4) . . . . ?
C85 C84 C82 C83 1.7(7) . . . . ?
C85 C88 C89 C90 178.9(4) . . . . ?
C86 N12 C87 C88 -1.5(4) . . . . ?
C86 N12 C87 C92 177.0(4) . . . . ?
C86 C85 C88 C87 1.3(4) . . . . ?
C86 C85 C88 C89 -179.5(4) . . . . ?
C49 C50 C51 C52 -0.3(5) . . . . ?
C75 C70 C71 C72 -0.4(7) . . . . ?
C28 C27 C26 C25 0.9(6) . . . . ?
C83 N11 C76 C81 1.6(4) . . . . ?
C83 N11 C76 C77 180.0(4) . . . . ?
C83 C82 C81 C76 -0.9(4) . . . . ?
C83 C82 C81 C80 179.3(4) . . . . ?
C87 N12 C86 O20 -176.9(4) . . . . ?
C87 N12 C86 C85 2.3(4) . . . . ?
C87 C88 C89 C90 -2.0(6) . . . . ?
C87 C92 C91 C90 -0.6(6) . . . . ?
C72 C73 C74 C75 -0.1(6) . . . . ?
C74 C73 C72 C71 0.0(6) . . . . ?
C21 C20 C19 C16 -180.0(3) . . . . ?
C21 C20 C19 C18 0.0(5) . . . . ?
C23 C18 C19 C16 -179.3(3) . . . . ?
C23 C18 C19 C20 0.7(5) . . . . ?
C88 C85 C86 O20 177.0(4) . . . . ?
C88 C85 C86 N12 -2.2(4) . . . . ?
C88 C87 C92 C91 -0.7(6) . . . . ?
C88 C89 C90 C91 0.7(6) . . . . ?
C89 C90 C91 C92 0.6(7) . . . . ?
C29 C24 C25 C26 -0.1(7) . . . . ?
C92 C87 C88 C85 -178.7(3) . . . . ?
C92 C87 C88 C89 2.0(6) . . . . ?
C71 C70 C75 C74 0.3(7) . . . . ?
C25 C24 C29 C28 0.6(6) . . . . ?
N7 C47 C52 C51 -178.1(3) . . . . ?
N7 C47 C48 C49 178.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
