# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1968978'
loop_
_audit_author_name
_audit_author_address
'Hitendra Patel'
;Sardar Patel University
India
;
_audit_update_record             
;
2020-01-29 deposited with the CCDC.	2020-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H27 N5 O5'
_chemical_formula_sum            'C29 H27 N5 O5'
_chemical_formula_weight         525.55

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   12.2814(14)
_cell_length_b                   12.4871(16)
_cell_length_c                   16.249(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2492.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4174
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      26.3

_exptl_crystal_description       'BLOCK TYPE'
_exptl_crystal_colour            WHITE
_exptl_crystal_density_meas      1.4
_exptl_crystal_density_method    'NOT MEASURED'
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   0.5287
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.396
_exptl_crystal_size_mid          0.356
_exptl_crystal_size_min          0.316
_exptl_absorpt_coefficient_mu    0.098
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'MULTI SCAN'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'FINE FOCUS SEALED TUBE'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON-200'
_diffrn_measurement_method       'PHI AND OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24215
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.326
_diffrn_reflns_theta_max         26.342
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5062
_reflns_number_gt                4174
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.772
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'APEX3 INC. BRUKER SOFTWARE PACKAGE'
_computing_cell_refinement       'SAINT V8.38A (BRUKER AXS INC.,2017)'
_computing_data_reduction        'SAINT V8.38A (BRUKER AXS INC.,2017)'
_computing_structure_solution    'SHELXLT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP,MERCURY AND PLATON'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0801P)²+0.6253P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1587 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.6(5)
_chemical_absolute_configuration UNK
_refine_ls_number_reflns         5062
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1520
_refine_ls_wR_factor_gt          0.1406
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N5 N 0.3414(3) 0.0758(2) 0.9210(2) 0.0464(8) Uani 1 1 d . . . . .
O4 O 0.3009(3) -0.1011(2) 0.9175(2) 0.0668(9) Uani 1 1 d . . . . .
O5 O 0.0192(2) 0.1299(2) 0.9299(2) 0.0539(7) Uani 1 1 d . . . . .
O3 O 0.3821(2) 0.2513(2) 0.9138(2) 0.0545(7) Uani 1 1 d . . . . .
N4 N 0.1603(3) 0.0145(2) 0.9228(2) 0.0441(7) Uani 1 1 d . . . . .
C6 C 0.1783(3) 0.2590(3) 1.0216(2) 0.0398(8) Uani 1 1 d . . . . .
H6 H 0.100418 0.273367 1.028734 0.048 Uiso 1 1 calc R U . . .
C7 C 0.1961(3) 0.4093(3) 0.8895(2) 0.0408(8) Uani 1 1 d . . . . .
C8 C 0.3120(3) 0.1832(3) 0.9201(2) 0.0393(8) Uani 1 1 d . . . . .
C9 C 0.1528(3) 0.2978(3) 0.8702(2) 0.0379(8) Uani 1 1 d . . . . .
H9 H 0.074209 0.302434 0.880227 0.045 Uiso 1 1 calc R U . . .
N3 N 0.2339(3) 0.3591(2) 1.0299(2) 0.0505(8) Uani 1 1 d . . . . .
H3 H 0.269194 0.372377 1.074461 0.061 Uiso 1 1 calc R U . . .
C11 C 0.2324(3) 0.4351(3) 0.9680(2) 0.0439(9) Uani 1 1 d . . . . .
C12 C 0.1170(3) 0.1162(3) 0.9269(2) 0.0403(8) Uani 1 1 d . . . . .
C13 C 0.2691(3) -0.0091(3) 0.9206(2) 0.0442(8) Uani 1 1 d . . . . .
C14 C 0.1940(3) 0.2105(3) 0.9311(2) 0.0364(7) Uani 1 1 d . . . . .
O1 O 0.0836(3) -0.0126(3) 1.2281(2) 0.0733(10) Uani 1 1 d . . . . .
C16 C 0.0711(4) 0.2241(3) 0.7408(3) 0.0534(10) Uani 1 1 d . . . . .
H16 H 0.005300 0.220030 0.769010 0.064 Uiso 1 1 calc R U . . .
N1 N 0.1870(3) 0.6015(3) 0.7173(3) 0.0641(10) Uani 1 1 d . . . . .
C18 C 0.1300(3) 0.1224(3) 1.1266(2) 0.0470(9) Uani 1 1 d . . . . .
H18 H 0.057675 0.131518 1.111187 0.056 Uiso 1 1 calc R U . . .
N2 N 0.2254(3) 0.6571(3) 0.7821(2) 0.0599(10) Uani 1 1 d . . . . .
H2 H 0.243524 0.723591 0.779914 0.072 Uiso 1 1 calc R U . . .
C20 C 0.2323(4) 0.5959(3) 0.8517(3) 0.0505(10) Uani 1 1 d . . . . .
N21 C 0.1580(3) 0.0486(3) 1.1876(2) 0.0475(9) Uani 1 1 d . . . . .
N22 C 0.3191(3) 0.1697(3) 1.1118(2) 0.0438(9) Uani 1 1 d . . . . .
H22 H 0.373269 0.210569 1.087091 0.053 Uiso 1 1 calc R U . . .
N23 C 0.3454(3) 0.0943(3) 1.1728(3) 0.0497(9) Uani 1 1 d . . . . .
H23 H 0.417676 0.084738 1.188331 0.060 Uiso 1 1 calc R U . . .
N24 C 0.1964(3) 0.4935(3) 0.8305(2) 0.0434(8) Uani 1 1 d . . . . .
C25 C 0.1628(3) 0.2612(3) 0.7811(2) 0.0426(8) Uani 1 1 d . . . . .
C26 C 0.2116(3) 0.1819(3) 1.0893(2) 0.0405(8) Uani 1 1 d . . . . .
C27 C 0.2624(4) 0.2656(3) 0.7398(3) 0.0548(10) Uani 1 1 d . . . . .
H27 H 0.325159 0.289302 0.766151 0.066 Uiso 1 1 calc R U . . .
C28 C 0.1686(4) 0.5039(3) 0.7453(3) 0.0540(10) Uani 1 1 d . . . . .
H28 H 0.140732 0.448480 0.713403 0.065 Uiso 1 1 calc R U . . .
C29 C 0.2672(4) 0.6211(3) 0.9314(3) 0.0588(11) Uani 1 1 d . . . . .
H29 H 0.288810 0.690022 0.945526 0.071 Uiso 1 1 calc R U . . .
O2 O 0.3549(5) 0.2297(4) 0.6105(3) 0.1129(17) Uani 1 1 d . . . . .
C31 C 0.2646(5) 0.2329(4) 0.6568(3) 0.0716(15) Uani 1 1 d . . . . .
C32 C 0.4575(4) 0.0506(4) 0.9212(4) 0.0733(15) Uani 1 1 d . . . . .
H32A H 0.498841 0.115914 0.921423 0.110 Uiso 1 1 calc R U . . .
H32B H 0.474873 0.009548 0.969363 0.110 Uiso 1 1 calc R U . . .
H32C H 0.475235 0.009927 0.872888 0.110 Uiso 1 1 calc R U . . .
C33 C 0.2679(4) 0.5399(3) 0.9872(3) 0.0568(11) Uani 1 1 d . . . . .
H33 H 0.292844 0.553881 1.040132 0.068 Uiso 1 1 calc R U . . .
C34 C 0.0757(5) 0.1926(4) 0.6584(3) 0.0667(13) Uani 1 1 d . . . . .
H34 H 0.013283 0.168678 0.631693 0.080 Uiso 1 1 calc R U . . .
C35 C 0.1723(6) 0.1973(4) 0.6174(3) 0.0753(15) Uani 1 1 d . . . . .
H35 H 0.175920 0.176284 0.562598 0.090 Uiso 1 1 calc R U . . .
C36 C 0.2650(4) 0.0346(3) 1.2097(3) 0.0505(10) Uani 1 1 d . . . . .
H36 H 0.283192 -0.015475 1.249736 0.061 Uiso 1 1 calc R U . . .
C37 C 0.0836(4) -0.0769(3) 0.9230(4) 0.0687(13) Uani 1 1 d . . . . .
H37A H 0.010252 -0.050484 0.924574 0.103 Uiso 1 1 calc R U . . .
H37B H 0.094011 -0.118721 0.874073 0.103 Uiso 1 1 calc R U . . .
H37C H 0.096898 -0.120666 0.970512 0.103 Uiso 1 1 calc R U . . .
C38 C -0.0256(5) -0.0103(6) 1.1991(4) 0.092(2) Uani 1 1 d . . . . .
H38A H -0.069794 -0.056431 1.232531 0.138 Uiso 1 1 calc R U . . .
H38B H -0.053042 0.061565 1.202114 0.138 Uiso 1 1 calc R U . . .
H38C H -0.027674 -0.034496 1.143033 0.138 Uiso 1 1 calc R U . . .
C39 C 0.4487(8) 0.2783(8) 0.6450(6) 0.152(4) Uani 1 1 d . . . . .
H39A H 0.508540 0.271828 0.607363 0.229 Uiso 1 1 calc R U . . .
H39B H 0.434315 0.352610 0.655390 0.229 Uiso 1 1 calc R U . . .
H39C H 0.466731 0.243170 0.695816 0.229 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
N5 C13 1.383(5) . ?
N5 C8 1.388(5) . ?
N5 C32 1.461(5) . ?
O4 C13 1.215(4) . ?
O5 C12 1.215(5) . ?
O3 C8 1.215(4) . ?
N4 C13 1.369(5) . ?
N4 C12 1.379(5) . ?
N4 C37 1.479(5) . ?
C6 N3 1.431(5) . ?
C6 C26 1.517(5) . ?
C6 C14 1.602(5) . ?
C6 H6 0.9800 . ?
C7 C11 1.390(5) . ?
C7 N24 1.422(5) . ?
C7 C9 1.523(5) . ?
C8 C14 1.499(5) . ?
C9 C25 1.523(5) . ?
C9 C14 1.558(5) . ?
C9 H9 0.9800 . ?
N3 C11 1.382(5) . ?
N3 H3 0.8600 . ?
C11 C33 1.414(5) . ?
C12 C14 1.511(5) . ?
O1 N21 1.361(5) . ?
O1 C38 1.422(7) . ?
C16 C25 1.384(6) . ?
C16 C34 1.397(6) . ?
C16 H16 0.9300 . ?
N1 C28 1.320(5) . ?
N1 N2 1.347(6) . ?
C18 C26 1.388(5) . ?
C18 N21 1.397(6) . ?
C18 H18 0.9300 . ?
N2 C20 1.368(5) . ?
N2 H2 0.8600 . ?
C20 N24 1.397(5) . ?
C20 C29 1.399(6) . ?
N21 C36 1.373(6) . ?
N22 C26 1.379(6) . ?
N22 N23 1.404(5) . ?
N22 H22 0.9300 . ?
N23 C36 1.375(6) . ?
N23 H23 0.9300 . ?
N24 C28 1.432(6) . ?
C25 C27 1.396(6) . ?
C27 C31 1.409(6) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C33 1.360(6) . ?
C29 H29 0.9300 . ?
O2 C31 1.342(6) . ?
O2 C39 1.417(11) . ?
C31 C35 1.375(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33 0.9300 . ?
C34 C35 1.362(8) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

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
C13 N5 C8 125.0(3) . . ?
C13 N5 C32 117.5(3) . . ?
C8 N5 C32 117.5(3) . . ?
C13 N4 C12 125.2(3) . . ?
C13 N4 C37 117.1(3) . . ?
C12 N4 C37 117.7(3) . . ?
N3 C6 C26 110.9(3) . . ?
N3 C6 C14 111.0(3) . . ?
C26 C6 C14 113.1(3) . . ?
N3 C6 H6 107.1 . . ?
C26 C6 H6 107.1 . . ?
C14 C6 H6 107.1 . . ?
C11 C7 N24 116.5(3) . . ?
C11 C7 C9 120.8(3) . . ?
N24 C7 C9 122.6(3) . . ?
O3 C8 N5 119.5(3) . . ?
O3 C8 C14 122.4(3) . . ?
N5 C8 C14 118.0(3) . . ?
C7 C9 C25 116.2(3) . . ?
C7 C9 C14 113.3(3) . . ?
C25 C9 C14 111.6(3) . . ?
C7 C9 H9 104.8 . . ?
C25 C9 H9 104.8 . . ?
C14 C9 H9 104.8 . . ?
C11 N3 C6 121.7(3) . . ?
C11 N3 H3 119.2 . . ?
C6 N3 H3 119.2 . . ?
N3 C11 C7 120.9(3) . . ?
N3 C11 C33 118.1(3) . . ?
C7 C11 C33 121.0(3) . . ?
O5 C12 N4 120.9(3) . . ?
O5 C12 C14 120.5(3) . . ?
N4 C12 C14 118.6(3) . . ?
O4 C13 N4 121.2(4) . . ?
O4 C13 N5 121.3(4) . . ?
N4 C13 N5 117.5(3) . . ?
C8 C14 C12 114.9(3) . . ?
C8 C14 C9 113.4(3) . . ?
C12 C14 C9 108.2(3) . . ?
C8 C14 C6 108.2(3) . . ?
C12 C14 C6 105.1(3) . . ?
C9 C14 C6 106.2(3) . . ?
N21 O1 C38 117.5(4) . . ?
C25 C16 C34 121.0(5) . . ?
C25 C16 H16 119.5 . . ?
C34 C16 H16 119.5 . . ?
C28 N1 N2 105.5(4) . . ?
C26 C18 N21 119.1(4) . . ?
C26 C18 H18 120.5 . . ?
N21 C18 H18 120.5 . . ?
N1 N2 C20 112.4(3) . . ?
N1 N2 H2 123.8 . . ?
C20 N2 H2 123.8 . . ?
N2 C20 N24 106.7(4) . . ?
N2 C20 C29 131.2(4) . . ?
N24 C20 C29 122.0(4) . . ?
O1 N21 C36 116.4(4) . . ?
O1 N21 C18 123.3(4) . . ?
C36 N21 C18 120.3(4) . . ?
C26 N22 N23 118.9(4) . . ?
C26 N22 H22 120.6 . . ?
N23 N22 H22 120.6 . . ?
C36 N23 N22 120.4(4) . . ?
C36 N23 H23 119.8 . . ?
N22 N23 H23 119.8 . . ?
C20 N24 C7 120.8(4) . . ?
C20 N24 C28 103.3(3) . . ?
C7 N24 C28 135.9(4) . . ?
C16 C25 C27 119.9(4) . . ?
C16 C25 C9 119.0(4) . . ?
C27 C25 C9 121.1(4) . . ?
N22 C26 C18 121.1(3) . . ?
N22 C26 C6 121.4(3) . . ?
C18 C26 C6 117.5(3) . . ?
C25 C27 C31 117.7(5) . . ?
C25 C27 H27 121.1 . . ?
C31 C27 H27 121.1 . . ?
N1 C28 N24 112.1(4) . . ?
N1 C28 H28 123.9 . . ?
N24 C28 H28 123.9 . . ?
C33 C29 C20 116.8(4) . . ?
C33 C29 H29 121.6 . . ?
C20 C29 H29 121.6 . . ?
C31 O2 C39 115.9(6) . . ?
O2 C31 C35 114.2(5) . . ?
O2 C31 C27 124.2(6) . . ?
C35 C31 C27 121.6(5) . . ?
N5 C32 H32A 109.5 . . ?
N5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 C11 122.8(4) . . ?
C29 C33 H33 118.6 . . ?
C11 C33 H33 118.6 . . ?
C35 C34 C16 119.5(5) . . ?
C35 C34 H34 120.3 . . ?
C16 C34 H34 120.3 . . ?
C34 C35 C31 120.3(5) . . ?
C34 C35 H35 119.9 . . ?
C31 C35 H35 119.9 . . ?
N21 C36 N23 120.3(4) . . ?
N21 C36 H36 119.8 . . ?
N23 C36 H36 119.8 . . ?
N4 C37 H37A 109.5 . . ?
N4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 H38A 109.5 . . ?
O1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O2 C39 H39A 109.5 . . ?
O2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 N5 C8 O3 -174.1(4) . . . . ?
C32 N5 C8 O3 5.0(6) . . . . ?
C13 N5 C8 C14 8.9(5) . . . . ?
C32 N5 C8 C14 -172.0(4) . . . . ?
C11 C7 C9 C25 -153.6(4) . . . . ?
N24 C7 C9 C25 29.8(5) . . . . ?
C11 C7 C9 C14 -22.4(5) . . . . ?
N24 C7 C9 C14 161.0(3) . . . . ?
C26 C6 N3 C11 168.2(4) . . . . ?
C14 C6 N3 C11 41.5(5) . . . . ?
C6 N3 C11 C7 -13.2(6) . . . . ?
C6 N3 C11 C33 166.2(4) . . . . ?
N24 C7 C11 N3 179.2(4) . . . . ?
C9 C7 C11 N3 2.4(6) . . . . ?
N24 C7 C11 C33 -0.2(6) . . . . ?
C9 C7 C11 C33 -177.0(4) . . . . ?
C13 N4 C12 O5 -178.8(4) . . . . ?
C37 N4 C12 O5 -0.6(6) . . . . ?
C13 N4 C12 C14 -1.3(6) . . . . ?
C37 N4 C12 C14 176.9(4) . . . . ?
C12 N4 C13 O4 179.6(4) . . . . ?
C37 N4 C13 O4 1.3(6) . . . . ?
C12 N4 C13 N5 -1.3(6) . . . . ?
C37 N4 C13 N5 -179.6(4) . . . . ?
C8 N5 C13 O4 176.4(4) . . . . ?
C32 N5 C13 O4 -2.7(6) . . . . ?
C8 N5 C13 N4 -2.7(6) . . . . ?
C32 N5 C13 N4 178.2(4) . . . . ?
O3 C8 C14 C12 172.6(3) . . . . ?
N5 C8 C14 C12 -10.5(5) . . . . ?
O3 C8 C14 C9 47.3(5) . . . . ?
N5 C8 C14 C9 -135.8(3) . . . . ?
O3 C8 C14 C6 -70.3(4) . . . . ?
N5 C8 C14 C6 106.6(3) . . . . ?
O5 C12 C14 C8 -175.4(3) . . . . ?
N4 C12 C14 C8 7.1(5) . . . . ?
O5 C12 C14 C9 -47.5(5) . . . . ?
N4 C12 C14 C9 135.0(3) . . . . ?
O5 C12 C14 C6 65.8(4) . . . . ?
N4 C12 C14 C6 -111.8(4) . . . . ?
C7 C9 C14 C8 -71.9(4) . . . . ?
C25 C9 C14 C8 61.5(4) . . . . ?
C7 C9 C14 C12 159.3(3) . . . . ?
C25 C9 C14 C12 -67.3(4) . . . . ?
C7 C9 C14 C6 46.8(4) . . . . ?
C25 C9 C14 C6 -179.8(3) . . . . ?
N3 C6 C14 C8 65.8(4) . . . . ?
C26 C6 C14 C8 -59.7(4) . . . . ?
N3 C6 C14 C12 -170.9(3) . . . . ?
C26 C6 C14 C12 63.6(4) . . . . ?
N3 C6 C14 C9 -56.3(4) . . . . ?
C26 C6 C14 C9 178.2(3) . . . . ?
C28 N1 N2 C20 0.3(5) . . . . ?
N1 N2 C20 N24 0.3(5) . . . . ?
N1 N2 C20 C29 -180.0(5) . . . . ?
C38 O1 N21 C36 -171.8(5) . . . . ?
C38 O1 N21 C18 8.2(7) . . . . ?
C26 C18 N21 O1 179.4(4) . . . . ?
C26 C18 N21 C36 -0.6(6) . . . . ?
C26 N22 N23 C36 -0.5(6) . . . . ?
N2 C20 N24 C7 178.4(4) . . . . ?
C29 C20 N24 C7 -1.3(6) . . . . ?
N2 C20 N24 C28 -0.6(5) . . . . ?
C29 C20 N24 C28 179.6(4) . . . . ?
C11 C7 N24 C20 0.4(6) . . . . ?
C9 C7 N24 C20 177.1(4) . . . . ?
C11 C7 N24 C28 179.1(5) . . . . ?
C9 C7 N24 C28 -4.2(7) . . . . ?
C34 C16 C25 C27 -1.3(6) . . . . ?
C34 C16 C25 C9 178.1(4) . . . . ?
C7 C9 C25 C16 -127.2(4) . . . . ?
C14 C9 C25 C16 100.8(4) . . . . ?
C7 C9 C25 C27 52.2(5) . . . . ?
C14 C9 C25 C27 -79.7(4) . . . . ?
N23 N22 C26 C18 0.9(6) . . . . ?
N23 N22 C26 C6 -177.7(3) . . . . ?
N21 C18 C26 N22 -0.4(6) . . . . ?
N21 C18 C26 C6 178.3(3) . . . . ?
N3 C6 C26 N22 -44.2(5) . . . . ?
C14 C6 C26 N22 81.3(4) . . . . ?
N3 C6 C26 C18 137.1(4) . . . . ?
C14 C6 C26 C18 -97.3(4) . . . . ?
C16 C25 C27 C31 1.0(6) . . . . ?
C9 C25 C27 C31 -178.4(3) . . . . ?
N2 N1 C28 N24 -0.7(5) . . . . ?
C20 N24 C28 N1 0.9(5) . . . . ?
C7 N24 C28 N1 -178.0(5) . . . . ?
N2 C20 C29 C33 -177.6(5) . . . . ?
N24 C20 C29 C33 2.1(7) . . . . ?
C39 O2 C31 C35 172.3(6) . . . . ?
C39 O2 C31 C27 -10.0(9) . . . . ?
C25 C27 C31 O2 -177.9(4) . . . . ?
C25 C27 C31 C35 -0.3(6) . . . . ?
C20 C29 C33 C11 -1.9(7) . . . . ?
N3 C11 C33 C29 -178.4(4) . . . . ?
C7 C11 C33 C29 1.0(7) . . . . ?
C25 C16 C34 C35 0.9(7) . . . . ?
C16 C34 C35 C31 -0.1(7) . . . . ?
O2 C31 C35 C34 177.7(5) . . . . ?
C27 C31 C35 C34 -0.1(8) . . . . ?
O1 N21 C36 N23 -179.0(4) . . . . ?
C18 N21 C36 N23 1.0(7) . . . . ?
N22 N23 C36 N21 -0.4(6) . . . . ?

_refine_diff_density_max         0.561
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1978229'
loop_
_audit_author_name
_audit_author_address
'Hitendra Patel'
;Sardar Patel University
India
;
_audit_update_record             
;
2020-01-16 deposited with the CCDC.	2020-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H21 CL2 N5 O3'
_chemical_formula_sum            'C27 H21 Cl2 N5 O3'
_chemical_formula_weight         534.39

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.6991(4)
_cell_length_b                   15.1736(7)
_cell_length_c                   18.5825(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.750(2)
_cell_angle_gamma                90
_cell_volume                     2677.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4865
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      27.1

_exptl_crystal_description       'BLOCK TYPE'
_exptl_crystal_colour            COLURLESS
_exptl_crystal_density_meas      1.3
_exptl_crystal_density_method    'NOT MEASURED'
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   0.5925
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.456
_exptl_crystal_size_mid          0.359
_exptl_crystal_size_min          0.348
_exptl_absorpt_coefficient_mu    0.280
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'FINE FOCUS SEALED TUBE'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE,PHOTON-200'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32350
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.145
_diffrn_reflns_theta_max         27.098
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5870
_reflns_number_gt                4865
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3. INC. BRUKER SOFTWARE PACKAGE'
_computing_cell_refinement       'SAINT V8.38A (BRUKER AXS INC.,2017)'
_computing_data_reduction        'SAINT V8.38A (BRUKER AXS INC.,2017)'
_computing_structure_solution    'SHELXT 2014/5 (SHELDRICK,2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3 MERCURY AND PLATON'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.000(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5870
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1904
_refine_ls_R_factor_gt           0.1802
_refine_ls_wR_factor_ref         0.5603
_refine_ls_wR_factor_gt          0.5419
_refine_ls_goodness_of_fit_ref   2.792
_refine_ls_restrained_S_all      2.792
_refine_ls_shift/su_max          0.593
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.57079(16) 0.7262(2) 0.11936(11) 0.0871(10) Uani 1 1 d . . . . .
Cl2 Cl 1.7296(3) 1.06066(14) 0.44823(14) 0.0863(9) Uani 1 1 d . . . . .
O1 O 1.2183(4) 0.7429(3) 0.4034(2) 0.0420(10) Uani 1 1 d . . . . .
C9 C 1.1892(5) 0.7821(3) 0.3452(3) 0.0316(11) Uani 1 1 d . . . . .
C7 C 1.4175(4) 0.7415(3) 0.3048(3) 0.0303(11) Uani 1 1 d . . . . .
H7 H 1.451996 0.734988 0.259089 0.036 Uiso 1 1 calc R U . . .
C8 C 1.2556(5) 0.7587(3) 0.2809(3) 0.0322(11) Uani 1 1 d . . . . .
C6 C 1.4942(5) 0.8219(3) 0.3437(3) 0.0327(11) Uani 1 1 d . . . . .
O3 O 1.2945(4) 0.8218(3) 0.1695(2) 0.0534(12) Uani 1 1 d . . . . .
N1 N 1.0868(4) 0.8466(3) 0.3347(3) 0.0394(11) Uani 1 1 d . . . . .
C24 C 1.6131(5) 0.5510(3) 0.4226(3) 0.0366(12) Uani 1 1 d . . . . .
N3 N 1.2139(5) 0.6005(3) 0.2980(3) 0.0414(11) Uani 1 1 d . . . . .
H3 H 1.146047 0.568287 0.306462 0.050 Uiso 1 1 calc R U . . .
C20 C 1.1881(5) 0.6692(3) 0.2442(3) 0.0357(11) Uani 1 1 d . . . . .
H20 H 1.235411 0.653654 0.204097 0.043 Uiso 1 1 calc R U . . .
C19 C 1.0320(5) 0.6794(3) 0.2125(3) 0.0356(11) Uani 1 1 d . . . . .
O2 O 0.9485(6) 0.9450(4) 0.2635(3) 0.0740(17) Uani 1 1 d . . . . .
N5 N 1.7484(5) 0.5517(3) 0.4600(3) 0.0431(12) Uani 1 1 d . . . . .
H5 H 1.788839 0.508124 0.485446 0.052 Uiso 1 1 calc R U . . .
N2 N 1.1252(5) 0.8859(3) 0.2173(3) 0.0446(12) Uani 1 1 d . . . . .
C27 C 1.4496(5) 0.6549(3) 0.3453(3) 0.0307(10) Uani 1 1 d . . . . .
C1 C 1.5075(5) 0.8379(3) 0.4180(3) 0.0400(12) Uani 1 1 d . . . . .
H1 H 1.469480 0.798357 0.446878 0.048 Uiso 1 1 calc R U . . .
C22 C 1.3841(6) 0.5029(3) 0.3711(3) 0.0409(12) Uani 1 1 d . . . . .
H22 H 1.315181 0.459366 0.364007 0.049 Uiso 1 1 calc R U . . .
C25 C 1.7164(5) 0.6797(4) 0.4085(3) 0.0375(12) Uani 1 1 d . . . . .
H25 H 1.733994 0.736158 0.393147 0.045 Uiso 1 1 calc R U . . .
C16 C 0.7500(6) 0.7068(5) 0.1540(4) 0.0565(17) Uani 1 1 d . . . . .
C3 C 1.6352(7) 0.9693(4) 0.4081(4) 0.0531(15) Uani 1 1 d . . . . .
C21 C 1.3524(5) 0.5869(3) 0.3367(3) 0.0354(11) Uani 1 1 d . . . . .
N4 N 1.8118(4) 0.6289(3) 0.4524(3) 0.0448(12) Uani 1 1 d . . . . .
C11 C 1.0470(6) 0.8947(4) 0.2718(3) 0.0455(14) Uani 1 1 d . . . . .
C13 C 1.2323(5) 0.8251(4) 0.2182(3) 0.0365(12) Uani 1 1 d . . . . .
C26 C 1.5850(4) 0.6355(3) 0.3887(3) 0.0307(11) Uani 1 1 d . . . . .
C5 C 1.5530(6) 0.8815(4) 0.3014(3) 0.0439(13) Uani 1 1 d . . . . .
H5A H 1.543536 0.871472 0.251266 0.053 Uiso 1 1 calc R U . . .
C23 C 1.5119(6) 0.4850(3) 0.4138(3) 0.0431(13) Uani 1 1 d . . . . .
H23 H 1.531018 0.430469 0.436411 0.052 Uiso 1 1 calc R U . . .
C18 C 0.9332(6) 0.6684(4) 0.2557(3) 0.0458(13) Uani 1 1 d . . . . .
H18 H 0.962090 0.652041 0.304670 0.055 Uiso 1 1 calc R U . . .
C2 C 1.5770(6) 0.9126(4) 0.4500(4) 0.0503(14) Uani 1 1 d . . . . .
H2 H 1.583723 0.923661 0.499810 0.060 Uiso 1 1 calc R U . . .
C14 C 0.9847(6) 0.7021(5) 0.1385(3) 0.0501(15) Uani 1 1 d . . . . .
H14 H 1.049691 0.707385 0.108154 0.060 Uiso 1 1 calc R U . . .
C4 C 1.6259(7) 0.9559(4) 0.3330(4) 0.0544(16) Uani 1 1 d . . . . .
H4 H 1.666708 0.995131 0.305026 0.065 Uiso 1 1 calc R U . . .
C15 C 0.8437(6) 0.7170(5) 0.1094(3) 0.0550(16) Uani 1 1 d . . . . .
H15 H 0.813720 0.733521 0.060555 0.066 Uiso 1 1 calc R U . . .
C17 C 0.7894(6) 0.6816(5) 0.2263(4) 0.0537(16) Uani 1 1 d . . . . .
H17 H 0.722429 0.673489 0.255062 0.064 Uiso 1 1 calc R U . . .
C10 C 1.0087(7) 0.8610(5) 0.3935(4) 0.0599(17) Uani 1 1 d . . . . .
H10A H 1.046247 0.823659 0.434541 0.090 Uiso 1 1 calc R U . . .
H10B H 1.017608 0.921523 0.408754 0.090 Uiso 1 1 calc R U . . .
H10C H 0.911098 0.847205 0.375703 0.090 Uiso 1 1 calc R U . . .
C12 C 1.0855(9) 0.9409(6) 0.1516(5) 0.075(2) Uani 1 1 d . . . . .
H12A H 1.010821 0.980047 0.157574 0.113 Uiso 1 1 calc R U . . .
H12B H 1.165426 0.974728 0.144743 0.113 Uiso 1 1 calc R U . . .
H12C H 1.054110 0.904018 0.109511 0.113 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
Cl1 C16 1.751(6) . ?
Cl2 C3 1.743(6) . ?
O1 C9 1.217(6) . ?
C9 N1 1.379(6) . ?
C9 C8 1.510(7) . ?
C7 C27 1.514(6) . ?
C7 C6 1.531(6) . ?
C7 C8 1.564(6) . ?
C8 C13 1.522(7) . ?
C8 C20 1.600(7) . ?
C6 C1 1.383(7) . ?
C6 C5 1.393(7) . ?
O3 C13 1.186(7) . ?
N1 C11 1.366(7) . ?
N1 C10 1.467(8) . ?
C24 N5 1.355(7) . ?
C24 C23 1.388(8) . ?
C24 C26 1.430(6) . ?
N3 C21 1.404(6) . ?
N3 C20 1.430(7) . ?
C20 C19 1.516(6) . ?
C19 C18 1.379(8) . ?
C19 C14 1.402(8) . ?
O2 C11 1.208(7) . ?
N5 N4 1.343(7) . ?
N2 C13 1.388(7) . ?
N2 C11 1.389(8) . ?
N2 C12 1.463(8) . ?
C27 C21 1.385(7) . ?
C27 C26 1.425(6) . ?
C1 C2 1.388(7) . ?
C22 C23 1.355(8) . ?
C22 C21 1.431(7) . ?
C25 N4 1.345(6) . ?
C25 C26 1.420(6) . ?
C16 C15 1.357(10) . ?
C16 C17 1.373(10) . ?
C3 C2 1.358(9) . ?
C3 C4 1.394(10) . ?
C5 C4 1.398(8) . ?
C18 C17 1.406(8) . ?
C14 C15 1.383(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C9 N1 120.1(5) . . ?
O1 C9 C8 121.9(4) . . ?
N1 C9 C8 117.8(4) . . ?
C27 C7 C6 115.2(4) . . ?
C27 C7 C8 112.2(4) . . ?
C6 C7 C8 111.4(4) . . ?
C9 C8 C13 115.4(4) . . ?
C9 C8 C7 112.3(4) . . ?
C13 C8 C7 108.2(4) . . ?
C9 C8 C20 109.5(4) . . ?
C13 C8 C20 104.5(4) . . ?
C7 C8 C20 106.2(4) . . ?
C1 C6 C5 118.9(5) . . ?
C1 C6 C7 123.3(4) . . ?
C5 C6 C7 117.8(5) . . ?
C11 N1 C9 124.7(5) . . ?
C11 N1 C10 117.3(5) . . ?
C9 N1 C10 117.9(5) . . ?
N5 C24 C23 130.9(5) . . ?
N5 C24 C26 107.2(4) . . ?
C23 C24 C26 121.9(4) . . ?
C21 N3 C20 118.6(4) . . ?
N3 C20 C19 111.4(4) . . ?
N3 C20 C8 108.8(4) . . ?
C19 C20 C8 111.6(4) . . ?
C18 C19 C14 118.2(5) . . ?
C18 C19 C20 121.2(5) . . ?
C14 C19 C20 120.5(5) . . ?
N4 N5 C24 111.7(4) . . ?
C13 N2 C11 125.0(4) . . ?
C13 N2 C12 117.3(5) . . ?
C11 N2 C12 117.6(5) . . ?
C21 C27 C26 116.0(4) . . ?
C21 C27 C7 121.6(4) . . ?
C26 C27 C7 122.2(4) . . ?
C6 C1 C2 120.6(5) . . ?
C23 C22 C21 121.8(5) . . ?
N4 C25 C26 110.9(5) . . ?
C15 C16 C17 122.7(5) . . ?
C15 C16 Cl1 119.6(5) . . ?
C17 C16 Cl1 117.7(5) . . ?
C2 C3 C4 122.1(5) . . ?
C2 C3 Cl2 120.1(5) . . ?
C4 C3 Cl2 117.7(5) . . ?
C27 C21 N3 120.5(4) . . ?
C27 C21 C22 122.2(4) . . ?
N3 C21 C22 117.1(4) . . ?
N5 N4 C25 106.8(4) . . ?
O2 C11 N1 121.7(6) . . ?
O2 C11 N2 120.2(5) . . ?
N1 C11 N2 118.1(4) . . ?
O3 C13 N2 121.0(5) . . ?
O3 C13 C8 122.5(5) . . ?
N2 C13 C8 116.3(4) . . ?
C25 C26 C27 136.3(4) . . ?
C25 C26 C24 103.2(4) . . ?
C27 C26 C24 120.4(4) . . ?
C6 C5 C4 121.2(5) . . ?
C22 C23 C24 117.7(5) . . ?
C19 C18 C17 120.6(5) . . ?
C3 C2 C1 119.6(6) . . ?
C15 C14 C19 121.5(6) . . ?
C3 C4 C5 117.5(5) . . ?
C16 C15 C14 118.4(6) . . ?
C16 C17 C18 118.5(6) . . ?

_refine_diff_density_max         7.932
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.200

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1990292'
loop_
_audit_author_name
_audit_author_address
'Dr. H. M. Patel'
;Sardar Patel University
India
;
_audit_update_record             
;
2020-03-13 deposited with the CCDC.	2020-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H12 BR N5 O2'
_chemical_formula_sum            'C18 H12 Br N5 O2'
_chemical_formula_weight         410.24

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1063(13)
_cell_length_b                   10.6214(12)
_cell_length_c                   12.8286(16)
_cell_angle_alpha                94.851(4)
_cell_angle_beta                 97.256(4)
_cell_angle_gamma                111.253(3)
_cell_volume                     1260.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3708
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      26.5

_exptl_crystal_description       'BLOCK TYPE'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      1.081
_exptl_crystal_density_method    'NOT MEASURED'
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_F_000             412
_exptl_transmission_factor_min   0.4850
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.296
_exptl_crystal_size_min          0.258
_exptl_absorpt_coefficient_mu    1.647
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'MULTI SCAN'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS-2016/2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'FINE FOCUS SEALED TUBE'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE,PHOTON 200'
_diffrn_measurement_method       'PHI AND OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36113
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.194
_diffrn_reflns_theta_max         26.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5181
_reflns_number_gt                3708
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 INC. BRUKER SOFTWARE PACKAGE'
_computing_cell_refinement       'SAINT V8.38A (BRUKER AXS INC.,2017)'
_computing_data_reduction        'SAINT V8.38A (BRUKER AXS INC.,2017)'
_computing_structure_solution    'SHELXT-2014/5 (SHELDRICK,2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3 MERCURY AND PLATON'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1160P)²+0.1783P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5181
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1865
_refine_ls_wR_factor_gt          0.1734
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.071 0.000 0.415 524 101 ' '
_platon_squeeze_details          
;
;


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
Br1 Br 0.47503(5) 0.65155(5) 0.58689(3) 0.0986(3) Uani 1 1 d . . . . .
O1 O -0.0441(2) 0.6728(2) 0.33058(17) 0.0597(6) Uani 1 1 d . . . . .
C4 C -0.2119(3) 0.4530(3) 0.0806(2) 0.0413(6) Uani 1 1 d . . . . .
N2 N -0.3289(2) 0.4927(2) 0.06412(18) 0.0493(6) Uani 1 1 d . . . . .
H2 H -0.390611 0.456823 0.006790 0.059 Uiso 1 1 calc R U . . .
N3 N -0.2060(2) 0.3646(2) 0.00579(18) 0.0475(5) Uani 1 1 d . . . . .
H3 H -0.270335 0.335296 -0.050642 0.057 Uiso 1 1 calc R U . . .
C12 C 0.0037(3) 0.4642(3) 0.1909(2) 0.0397(5) Uani 1 1 d . . . . .
H12 H 0.061664 0.537919 0.155305 0.048 Uiso 1 1 calc R U . . .
C1 C -0.1099(3) 0.5084(3) 0.1747(2) 0.0399(5) Uani 1 1 d . . . . .
N1 N -0.2501(2) 0.6390(2) 0.22216(19) 0.0509(6) Uani 1 1 d . . . . .
H1 H -0.264371 0.696361 0.266337 0.061 Uiso 1 1 calc R U . . .
C5 C -0.0958(3) 0.3207(3) 0.0197(2) 0.0455(6) Uani 1 1 d . . . . .
O2 O -0.4562(2) 0.6161(2) 0.11710(19) 0.0642(6) Uani 1 1 d . . . . .
C11 C 0.0116(3) 0.3664(3) 0.1123(2) 0.0423(6) Uani 1 1 d . . . . .
C2 C -0.1273(3) 0.6123(3) 0.2495(2) 0.0427(6) Uani 1 1 d . . . . .
C3 C -0.3520(3) 0.5838(3) 0.1320(2) 0.0483(6) Uani 1 1 d . . . . .
C10 C 0.1204(3) 0.3081(3) 0.1191(2) 0.0503(7) Uani 1 1 d . . . . .
C13 C 0.1163(3) 0.5146(3) 0.2875(2) 0.0424(6) Uani 1 1 d . . . . .
C18 C 0.2532(3) 0.6069(3) 0.2842(2) 0.0511(7) Uani 1 1 d . . . . .
H18 H 0.273704 0.641389 0.221312 0.061 Uiso 1 1 calc R U . . .
C14 C 0.0890(3) 0.4626(3) 0.3818(2) 0.0545(7) Uani 1 1 d . . . . .
H14 H -0.002018 0.399540 0.385143 0.065 Uiso 1 1 calc R U . . .
C6 C -0.0929(4) 0.2240(3) -0.0636(2) 0.0577(7) Uani 1 1 d . . . . .
H6 H -0.164011 0.196566 -0.123622 0.069 Uiso 1 1 calc R U . . .
N5 N 0.3055(4) 0.2387(4) 0.1560(3) 0.0841(10) Uani 1 1 d . . . . .
C17 C 0.3600(3) 0.6486(3) 0.3727(3) 0.0604(8) Uani 1 1 d . . . . .
H17 H 0.451482 0.711075 0.369639 0.072 Uiso 1 1 calc R U . . .
C8 C 0.1161(4) 0.2138(3) 0.0337(3) 0.0583(8) Uani 1 1 d . . . . .
C9 C 0.2435(4) 0.3187(4) 0.1917(3) 0.0689(9) Uani 1 1 d . . . . .
H9 H 0.276019 0.375367 0.256479 0.083 Uiso 1 1 calc R U . . .
C15 C 0.1942(4) 0.5028(4) 0.4701(2) 0.0642(9) Uani 1 1 d . . . . .
H15 H 0.175196 0.467475 0.532898 0.077 Uiso 1 1 calc R U . . .
C16 C 0.3298(4) 0.5973(4) 0.4641(3) 0.0606(8) Uani 1 1 d . . . . .
C7 C 0.0114(4) 0.1714(3) -0.0572(3) 0.0632(8) Uani 1 1 d . . . . .
H7 H 0.012728 0.108846 -0.111873 0.076 Uiso 1 1 calc R U . . .
N4 N 0.2277(3) 0.1754(3) 0.0599(3) 0.0765(9) Uani 1 1 d . . . . .
H4 H 0.247087 0.117389 0.020093 0.092 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
Br1 C16 1.902(3) . ?
O1 C2 1.215(3) . ?
C4 N3 1.307(3) . ?
C4 N2 1.391(3) . ?
C4 C1 1.411(4) . ?
N2 C3 1.350(4) . ?
N2 H2 0.8600 . ?
N3 C5 1.353(3) . ?
N3 H3 0.8600 . ?
C12 C1 1.389(4) . ?
C12 C11 1.416(4) . ?
C12 C13 1.486(4) . ?
C12 H12 0.9800 . ?
C1 C2 1.475(3) . ?
N1 C3 1.374(3) . ?
N1 C2 1.380(3) . ?
N1 H1 0.8600 . ?
C5 C11 1.422(4) . ?
C5 C6 1.429(4) . ?
O2 C3 1.219(3) . ?
C11 C10 1.442(4) . ?
C10 C8 1.406(4) . ?
C10 C9 1.419(5) . ?
C13 C18 1.384(4) . ?
C13 C14 1.390(4) . ?
C18 C17 1.381(4) . ?
C18 H18 0.9300 . ?
C14 C15 1.371(4) . ?
C14 H14 0.9300 . ?
C6 C7 1.357(5) . ?
C6 H6 0.9300 . ?
N5 C9 1.311(4) . ?
N5 N4 1.350(5) . ?
C17 C16 1.358(5) . ?
C17 H17 0.9300 . ?
C8 N4 1.346(4) . ?
C8 C7 1.391(5) . ?
C9 H9 0.9300 . ?
C15 C16 1.391(5) . ?
C15 H15 0.9300 . ?
C7 H7 0.9300 . ?
N4 H4 0.8600 . ?

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
N3 C4 N2 116.0(2) . . ?
N3 C4 C1 124.8(2) . . ?
N2 C4 C1 119.2(2) . . ?
C3 N2 C4 124.4(2) . . ?
C3 N2 H2 117.8 . . ?
C4 N2 H2 117.8 . . ?
C4 N3 C5 118.0(2) . . ?
C4 N3 H3 121.0 . . ?
C5 N3 H3 121.0 . . ?
C1 C12 C11 118.5(2) . . ?
C1 C12 C13 122.7(2) . . ?
C11 C12 C13 118.8(2) . . ?
C1 C12 H12 90.1 . . ?
C11 C12 H12 90.1 . . ?
C13 C12 H12 90.1 . . ?
C12 C1 C4 118.1(2) . . ?
C12 C1 C2 123.4(2) . . ?
C4 C1 C2 118.5(2) . . ?
C3 N1 C2 127.1(2) . . ?
C3 N1 H1 116.5 . . ?
C2 N1 H1 116.5 . . ?
N3 C5 C11 122.4(2) . . ?
N3 C5 C6 116.6(3) . . ?
C11 C5 C6 121.0(3) . . ?
C12 C11 C5 118.1(2) . . ?
C12 C11 C10 125.0(3) . . ?
C5 C11 C10 117.0(2) . . ?
O1 C2 N1 119.6(2) . . ?
O1 C2 C1 125.3(2) . . ?
N1 C2 C1 115.0(2) . . ?
O2 C3 N2 123.6(3) . . ?
O2 C3 N1 120.7(2) . . ?
N2 C3 N1 115.7(2) . . ?
C8 C10 C9 103.5(3) . . ?
C8 C10 C11 118.6(3) . . ?
C9 C10 C11 137.9(3) . . ?
C18 C13 C14 118.4(3) . . ?
C18 C13 C12 121.1(2) . . ?
C14 C13 C12 120.4(2) . . ?
C17 C18 C13 121.1(3) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C7 C6 C5 121.5(3) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C9 N5 N4 106.0(3) . . ?
C16 C17 C18 119.2(3) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
N4 C8 C7 129.5(3) . . ?
N4 C8 C10 106.6(3) . . ?
C7 C8 C10 123.8(3) . . ?
N5 C9 C10 111.6(4) . . ?
N5 C9 H9 124.2 . . ?
C10 C9 H9 124.2 . . ?
C14 C15 C16 118.9(3) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C17 C16 C15 121.4(3) . . ?
C17 C16 Br1 120.2(3) . . ?
C15 C16 Br1 118.4(3) . . ?
C6 C7 C8 118.1(3) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 H7 121.0 . . ?
C8 N4 N5 112.2(3) . . ?
C8 N4 H4 123.9 . . ?
N5 N4 H4 123.9 . . ?

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
N3 C4 N2 C3 -179.3(3) . . . . ?
C1 C4 N2 C3 0.9(4) . . . . ?
N2 C4 N3 C5 -178.5(2) . . . . ?
C1 C4 N3 C5 1.3(4) . . . . ?
C11 C12 C1 C4 0.2(4) . . . . ?
C13 C12 C1 C4 -179.3(2) . . . . ?
C11 C12 C1 C2 -178.4(2) . . . . ?
C13 C12 C1 C2 2.1(4) . . . . ?
N3 C4 C1 C12 -1.6(4) . . . . ?
N2 C4 C1 C12 178.1(2) . . . . ?
N3 C4 C1 C2 177.0(3) . . . . ?
N2 C4 C1 C2 -3.2(4) . . . . ?
C4 N3 C5 C11 0.4(4) . . . . ?
C4 N3 C5 C6 179.9(3) . . . . ?
C1 C12 C11 C5 1.3(4) . . . . ?
C13 C12 C11 C5 -179.1(2) . . . . ?
C1 C12 C11 C10 -178.2(3) . . . . ?
C13 C12 C11 C10 1.4(4) . . . . ?
N3 C5 C11 C12 -1.7(4) . . . . ?
C6 C5 C11 C12 178.9(3) . . . . ?
N3 C5 C11 C10 177.8(3) . . . . ?
C6 C5 C11 C10 -1.6(4) . . . . ?
C3 N1 C2 O1 177.5(3) . . . . ?
C3 N1 C2 C1 -2.9(4) . . . . ?
C12 C1 C2 O1 2.2(4) . . . . ?
C4 C1 C2 O1 -176.4(3) . . . . ?
C12 C1 C2 N1 -177.4(3) . . . . ?
C4 C1 C2 N1 4.0(4) . . . . ?
C4 N2 C3 O2 -179.0(3) . . . . ?
C4 N2 C3 N1 0.4(4) . . . . ?
C2 N1 C3 O2 -179.9(3) . . . . ?
C2 N1 C3 N2 0.7(4) . . . . ?
C12 C11 C10 C8 -178.8(3) . . . . ?
C5 C11 C10 C8 1.7(4) . . . . ?
C12 C11 C10 C9 0.1(5) . . . . ?
C5 C11 C10 C9 -179.4(3) . . . . ?
C1 C12 C13 C18 -105.1(3) . . . . ?
C11 C12 C13 C18 75.3(3) . . . . ?
C1 C12 C13 C14 79.3(3) . . . . ?
C11 C12 C13 C14 -100.3(3) . . . . ?
C14 C13 C18 C17 -1.1(4) . . . . ?
C12 C13 C18 C17 -176.8(3) . . . . ?
C18 C13 C14 C15 0.9(4) . . . . ?
C12 C13 C14 C15 176.5(3) . . . . ?
N3 C5 C6 C7 -178.9(3) . . . . ?
C11 C5 C6 C7 0.6(5) . . . . ?
C13 C18 C17 C16 0.4(5) . . . . ?
C9 C10 C8 N4 0.9(3) . . . . ?
C11 C10 C8 N4 -179.9(3) . . . . ?
C9 C10 C8 C7 179.9(3) . . . . ?
C11 C10 C8 C7 -1.0(5) . . . . ?
N4 N5 C9 C10 0.8(4) . . . . ?
C8 C10 C9 N5 -1.1(4) . . . . ?
C11 C10 C9 N5 180.0(4) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C18 C17 C16 C15 0.6(5) . . . . ?
C18 C17 C16 Br1 179.5(2) . . . . ?
C14 C15 C16 C17 -0.8(5) . . . . ?
C14 C15 C16 Br1 -179.7(2) . . . . ?
C5 C6 C7 C8 0.3(5) . . . . ?
N4 C8 C7 C6 178.6(3) . . . . ?
C10 C8 C7 C6 -0.1(5) . . . . ?
C7 C8 N4 N5 -179.4(3) . . . . ?
C10 C8 N4 N5 -0.5(4) . . . . ?
C9 N5 N4 C8 -0.2(4) . . . . ?

_refine_diff_density_max         0.733
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.080

