# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_NEW
_database_code_depnum_ccdc_archive 'CCDC 1982028'
loop_
_audit_author_name
_audit_author_address
'ANOOP KUMAR PANDAY'
;Indian Institute of Technology Patna, Patna
India
;
_audit_update_record             
;
2020-02-05 deposited with the CCDC.	2021-05-03 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 H18 F N3 O2'
_chemical_formula_sum            'C29 H18 F N3 O2'
_chemical_formula_weight         459.46

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'
F F 0.0171 0.0103 '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      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

_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+1/2'

_cell_length_a                   9.177(4)
_cell_length_b                   12.753(5)
_cell_length_c                   11.653(4)
_cell_angle_alpha                90
_cell_angle_beta                 123.03(2)
_cell_angle_gamma                90
_cell_volume                     1143.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)

_cell_measurement_reflns_used    5942
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      22.38

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_F_000             476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.091
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6325
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   'SADABS (Bruker)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker axs kappa apex3 Diffractometer'
_diffrn_measurement_method       'ω and φ scan'



_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10931
_diffrn_reflns_av_unetI/netI     0.2306
_diffrn_reflns_av_R_equivalents  0.2956
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.647
_diffrn_reflns_theta_max         20.000
_diffrn_reflns_theta_full        20.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2133
_reflns_number_gt                833
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.982
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.992

_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(Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_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)+(0.0785P)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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 260 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -2.5(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2133
_refine_ls_number_parameters     316
_refine_ls_number_restraints     196
_refine_ls_R_factor_all          0.2444
_refine_ls_R_factor_gt           0.0817
_refine_ls_wR_factor_ref         0.2121
_refine_ls_wR_factor_gt          0.1479
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.001
_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
C1 C 0.907(4) 0.153(2) 0.584(3) 0.085(10) Uani 1 1 d . . . . .
H1 H 0.925434 0.172674 0.668163 0.102 Uiso 1 1 calc R U . . .
C2 C 1.007(4) 0.066(2) 0.578(4) 0.098(10) Uani 1 1 d . . . . .
H2 H 1.089580 0.028807 0.654649 0.118 Uiso 1 1 calc R U . . .
C3 C 0.968(5) 0.046(2) 0.447(4) 0.106(12) Uani 1 1 d . . . . .
C4 C 0.856(4) 0.0995(18) 0.333(4) 0.081(9) Uani 1 1 d . . . . .
H4 H 0.840417 0.082206 0.249471 0.098 Uiso 1 1 calc R U . . .
C5 C 0.762(4) 0.1826(18) 0.342(3) 0.075(9) Uani 1 1 d . . . . .
H5 H 0.684497 0.221585 0.264976 0.090 Uiso 1 1 calc R U . . .
C6 C 0.785(3) 0.206(2) 0.467(3) 0.066(8) Uani 1 1 d . . . . .
C7 C 0.693(3) 0.2942(18) 0.487(3) 0.049(8) Uani 1 1 d . . . . .
H7 H 0.715194 0.302874 0.574226 0.059 Uiso 1 1 calc R U . . .
C8 C 0.583(3) 0.361(2) 0.392(3) 0.058(9) Uani 1 1 d . . . . .
H8 H 0.555109 0.352901 0.303353 0.070 Uiso 1 1 calc R U . . .
C9 C 0.502(3) 0.447(2) 0.422(3) 0.053(8) Uani 1 1 d . . . . .
C10 C 0.524(3) 0.556(2) 0.403(2) 0.044(7) Uani 1 1 d . . . . .
C11 C 0.631(4) 0.585(2) 0.346(3) 0.057(8) Uani 1 1 d D . . . .
C12 C 0.655(4) 0.700(2) 0.336(3) 0.071(9) Uani 1 1 d D . . . .
C13 C 0.577(3) 0.779(2) 0.377(3) 0.059(8) Uani 1 1 d . . . . .
C14 C 0.593(3) 0.8890(18) 0.362(3) 0.078(10) Uani 1 1 d . . . . .
H14 H 0.655845 0.912137 0.325219 0.094 Uiso 1 1 calc R U . . .
C15 C 0.517(4) 0.961(2) 0.401(4) 0.113(13) Uani 1 1 d . . . . .
H15 H 0.534460 1.031937 0.395053 0.135 Uiso 1 1 calc R U . . .
C16 C 0.415(4) 0.933(2) 0.449(4) 0.108(11) Uani 1 1 d . . . . .
H16 H 0.357839 0.983649 0.468010 0.129 Uiso 1 1 calc R U . . .
C17 C 0.397(4) 0.824(2) 0.471(3) 0.079(9) Uani 1 1 d . . . . .
H17 H 0.334801 0.803806 0.509366 0.095 Uiso 1 1 calc R U . . .
C18 C 0.475(3) 0.748(2) 0.432(3) 0.063(9) Uani 1 1 d D . . . .
C19 C 0.453(4) 0.634(2) 0.447(3) 0.062(8) Uani 1 1 d D . . . .
C20 C 0.334(3) 0.511(2) 0.514(3) 0.051(7) Uani 1 1 d . . . . .
C21 C 0.400(3) 0.427(2) 0.477(3) 0.058(8) Uani 1 1 d . . . . .
C22 C 0.333(3) 0.335(2) 0.507(3) 0.052(7) Uani 1 1 d . . . . .
N2 N 0.235(3) 0.4710(14) 0.558(2) 0.057(6) Uani 1 1 d . . . . .
N3 N 0.238(3) 0.3623(14) 0.559(2) 0.052(6) Uani 1 1 d . . . . .
C23 C 0.136(3) 0.519(2) 0.605(3) 0.063(9) Uani 1 1 d . . . . .
C24 C 0.113(3) 0.629(2) 0.596(2) 0.058(8) Uani 1 1 d . . . . .
H24 H 0.160069 0.671320 0.558525 0.069 Uiso 1 1 calc R U . . .
C25 C 0.018(3) 0.672(2) 0.644(3) 0.068(9) Uani 1 1 d . . . . .
H25 H 0.003165 0.744035 0.640352 0.081 Uiso 1 1 calc R U . . .
C26 C -0.057(4) 0.610(2) 0.700(3) 0.083(10) Uani 1 1 d . . . . .
H26 H -0.120537 0.640571 0.731340 0.100 Uiso 1 1 calc R U . . .
C27 C -0.033(3) 0.502(2) 0.706(3) 0.079(9) Uani 1 1 d . . . . .
H27 H -0.079135 0.459213 0.743703 0.094 Uiso 1 1 calc R U . . .
C28 C 0.061(3) 0.460(2) 0.655(3) 0.070(9) Uani 1 1 d . . . . .
H28 H 0.072453 0.387442 0.655571 0.084 Uiso 1 1 calc R U . . .
C29 C 0.351(3) 0.2198(17) 0.482(3) 0.078(10) Uani 1 1 d . . . . .
H29A H 0.421727 0.213519 0.445382 0.118 Uiso 1 1 calc R U . . .
H29B H 0.404514 0.182525 0.567681 0.118 Uiso 1 1 calc R U . . .
H29C H 0.238030 0.190800 0.419162 0.118 Uiso 1 1 calc R U . . .
F1 F 1.061(2) -0.0372(13) 0.437(2) 0.152(9) Uani 1 1 d . . . . .
N1 N 0.352(3) 0.6146(15) 0.499(2) 0.054(7) Uani 1 1 d . . . . .
O1 O 0.692(2) 0.5237(13) 0.305(2) 0.079(7) Uani 1 1 d . . . . .
O2 O 0.749(2) 0.7292(12) 0.295(2) 0.077(7) 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
C1 C6 1.38(3) . ?
C1 C2 1.47(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.39(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.34(4) . ?
C3 F1 1.41(3) . ?
C4 C5 1.41(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.38(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.50(3) . ?
C7 C8 1.32(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.47(3) . ?
C8 H8 0.9300 . ?
C9 C21 1.41(3) . ?
C9 C10 1.44(3) . ?
C10 C19 1.42(3) . ?
C10 C11 1.51(3) . ?
C11 O1 1.20(3) . ?
C11 C12 1.51(2) . ?
C12 O2 1.25(3) . ?
C12 C13 1.46(3) . ?
C13 C14 1.43(3) . ?
C13 C18 1.45(3) . ?
C14 C15 1.38(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.38(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.43(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.42(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.50(2) . ?
C19 N1 1.38(2) . ?
C20 N1 1.36(3) . ?
C20 N2 1.36(3) . ?
C20 C21 1.41(3) . ?
C21 C22 1.45(3) . ?
C22 N3 1.35(3) . ?
C22 C29 1.52(3) . ?
N2 N3 1.39(2) . ?
N2 C23 1.43(3) . ?
C23 C28 1.35(3) . ?
C23 C24 1.42(3) . ?
C24 C25 1.38(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.42(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.38(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.40(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
C6 C1 C2 121(3) . . ?
C6 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C3 C2 C1 114(3) . . ?
C3 C2 H2 123.1 . . ?
C1 C2 H2 123.1 . . ?
C4 C3 C2 126(4) . . ?
C4 C3 F1 118(3) . . ?
C2 C3 F1 115(4) . . ?
C3 C4 C5 119(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C6 C5 C4 119(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C1 C6 C5 121(3) . . ?
C1 C6 C7 116(3) . . ?
C5 C6 C7 123(3) . . ?
C8 C7 C6 127(3) . . ?
C8 C7 H7 116.7 . . ?
C6 C7 H7 116.7 . . ?
C7 C8 C9 123(3) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C21 C9 C10 115(3) . . ?
C21 C9 C8 121(3) . . ?
C10 C9 C8 123(2) . . ?
C9 C10 C19 119(3) . . ?
C9 C10 C11 119(2) . . ?
C19 C10 C11 122(2) . . ?
O1 C11 C10 125(2) . . ?
O1 C11 C12 119(3) . . ?
C10 C11 C12 116(2) . . ?
O2 C12 C13 119(2) . . ?
O2 C12 C11 119(3) . . ?
C13 C12 C11 122(3) . . ?
C14 C13 C12 122(3) . . ?
C14 C13 C18 117(2) . . ?
C12 C13 C18 120(3) . . ?
C15 C14 C13 120(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 123(3) . . ?
C16 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C15 C16 C17 120(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 118(3) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
C17 C18 C13 121(2) . . ?
C17 C18 C19 120(3) . . ?
C13 C18 C19 119(2) . . ?
N1 C19 C10 126(2) . . ?
N1 C19 C18 113(2) . . ?
C10 C19 C18 121(3) . . ?
N1 C20 N2 125(2) . . ?
N1 C20 C21 127(3) . . ?
N2 C20 C21 109(2) . . ?
C9 C21 C20 120(3) . . ?
C9 C21 C22 137(3) . . ?
C20 C21 C22 103(2) . . ?
N3 C22 C21 111(2) . . ?
N3 C22 C29 120(2) . . ?
C21 C22 C29 129(3) . . ?
N3 N2 C20 111(2) . . ?
N3 N2 C23 116(2) . . ?
C20 N2 C23 133(2) . . ?
C22 N3 N2 105(2) . . ?
C28 C23 C24 120(3) . . ?
C28 C23 N2 120(2) . . ?
C24 C23 N2 119(2) . . ?
C25 C24 C23 117(3) . . ?
C25 C24 H24 121.4 . . ?
C23 C24 H24 121.4 . . ?
C24 C25 C26 123(3) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C25 C26 C27 119(3) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C28 C27 C26 118(3) . . ?
C28 C27 H27 120.9 . . ?
C26 C27 H27 120.9 . . ?
C23 C28 C27 123(3) . . ?
C23 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?
C22 C29 H29A 109.5 . . ?
C22 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C22 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C20 N1 C19 113(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
C6 C1 C2 C3 0(4) . . . . ?
C1 C2 C3 C4 3(5) . . . . ?
C1 C2 C3 F1 -180(2) . . . . ?
C2 C3 C4 C5 -3(5) . . . . ?
F1 C3 C4 C5 -180(2) . . . . ?
C3 C4 C5 C6 -1(4) . . . . ?
C2 C1 C6 C5 -4(4) . . . . ?
C2 C1 C6 C7 -179(2) . . . . ?
C4 C5 C6 C1 4(4) . . . . ?
C4 C5 C6 C7 179(2) . . . . ?
C1 C6 C7 C8 174(3) . . . . ?
C5 C6 C7 C8 -1(4) . . . . ?
C6 C7 C8 C9 -178(2) . . . . ?
C7 C8 C9 C21 -59(4) . . . . ?
C7 C8 C9 C10 119(3) . . . . ?
C21 C9 C10 C19 4(3) . . . . ?
C8 C9 C10 C19 -174(3) . . . . ?
C21 C9 C10 C11 180(2) . . . . ?
C8 C9 C10 C11 2(4) . . . . ?
C9 C10 C11 O1 5(4) . . . . ?
C19 C10 C11 O1 -179(3) . . . . ?
C9 C10 C11 C12 -177(2) . . . . ?
C19 C10 C11 C12 -1(3) . . . . ?
O1 C11 C12 O2 -6(4) . . . . ?
C10 C11 C12 O2 176(3) . . . . ?
O1 C11 C12 C13 177(3) . . . . ?
C10 C11 C12 C13 -1(4) . . . . ?
O2 C12 C13 C14 6(5) . . . . ?
C11 C12 C13 C14 -177(3) . . . . ?
O2 C12 C13 C18 -176(3) . . . . ?
C11 C12 C13 C18 1(4) . . . . ?
C12 C13 C14 C15 179(3) . . . . ?
C18 C13 C14 C15 1(4) . . . . ?
C13 C14 C15 C16 -4(6) . . . . ?
C14 C15 C16 C17 5(6) . . . . ?
C15 C16 C17 C18 -4(5) . . . . ?
C16 C17 C18 C13 2(4) . . . . ?
C16 C17 C18 C19 -177(3) . . . . ?
C14 C13 C18 C17 -1(4) . . . . ?
C12 C13 C18 C17 -179(3) . . . . ?
C14 C13 C18 C19 179(2) . . . . ?
C12 C13 C18 C19 1(4) . . . . ?
C9 C10 C19 N1 -5(4) . . . . ?
C11 C10 C19 N1 179(2) . . . . ?
C9 C10 C19 C18 179(2) . . . . ?
C11 C10 C19 C18 3(4) . . . . ?
C17 C18 C19 N1 1(4) . . . . ?
C13 C18 C19 N1 -179(2) . . . . ?
C17 C18 C19 C10 177(3) . . . . ?
C13 C18 C19 C10 -3(4) . . . . ?
C10 C9 C21 C20 -2(4) . . . . ?
C8 C9 C21 C20 176(2) . . . . ?
C10 C9 C21 C22 176(3) . . . . ?
C8 C9 C21 C22 -6(5) . . . . ?
N1 C20 C21 C9 2(4) . . . . ?
N2 C20 C21 C9 178(2) . . . . ?
N1 C20 C21 C22 -177(3) . . . . ?
N2 C20 C21 C22 -1(3) . . . . ?
C9 C21 C22 N3 -179(3) . . . . ?
C20 C21 C22 N3 -1(3) . . . . ?
C9 C21 C22 C29 -2(5) . . . . ?
C20 C21 C22 C29 177(3) . . . . ?
N1 C20 N2 N3 178(2) . . . . ?
C21 C20 N2 N3 3(3) . . . . ?
N1 C20 N2 C23 -3(5) . . . . ?
C21 C20 N2 C23 -179(3) . . . . ?
C21 C22 N3 N2 2(3) . . . . ?
C29 C22 N3 N2 -175(2) . . . . ?
C20 N2 N3 C22 -3(3) . . . . ?
C23 N2 N3 C22 178(2) . . . . ?
N3 N2 C23 C28 4(4) . . . . ?
C20 N2 C23 C28 -174(3) . . . . ?
N3 N2 C23 C24 -174(3) . . . . ?
C20 N2 C23 C24 7(5) . . . . ?
C28 C23 C24 C25 3(4) . . . . ?
N2 C23 C24 C25 -179(2) . . . . ?
C23 C24 C25 C26 -1(4) . . . . ?
C24 C25 C26 C27 0(5) . . . . ?
C25 C26 C27 C28 -1(5) . . . . ?
C24 C23 C28 C27 -4(5) . . . . ?
N2 C23 C28 C27 178(3) . . . . ?
C26 C27 C28 C23 3(5) . . . . ?
N2 C20 N1 C19 -178(2) . . . . ?
C21 C20 N1 C19 -3(4) . . . . ?
C10 C19 N1 C20 4(4) . . . . ?
C18 C19 N1 C20 -180(2) . . . . ?

_refine_diff_density_max         0.189
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.054


# start Validation Reply Form
_vrf_RINTA01_NEW                 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The crystal is weakly diffracting. Hence intensity of
 observed reflections are very low. This caused higher values for Rint.
;
_vrf_THETM01_NEW                 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal quality is poor and higher angle reflections are
very weak. The reflections above 20 degrees are omitted from refinement
for better R factor
;
_vrf_PLAT020_NEW                 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.296 Report
RESPONSE: The crystal is weakly diffracting. Hence intensity of
 observed reflections are very low. This caused higher values for Rint.
;
_vrf_PLAT089_NEW                 
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       3.41 Note  
RESPONSE: The crystal quality is poor and higher angle reflections are
very weak. The reflections above 20 degrees are omitted from refinement.
This caused poor data/parameter ratio

;
_vrf_PLAT026_NEW                 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        39% Check 
RESPONSE:The crystal quality is poor and higher angle reflections are
very weak. The reflections above 20 degrees are omitted from refinement.
This caused low ratio for observed/Unique reflections
;
_vrf_PLAT340_NEW                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04419 Ang.  
RESPONSE: Due to bad data quality, the C-C bond precision is low.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_PP_a
_database_code_depnum_ccdc_archive 'CCDC 1982031'
loop_
_audit_author_name
_audit_author_address
'ANOOP KUMAR PANDAY'
;Indian Institute of Technology Patna, Patna
India
;
_audit_update_record             
;
2020-02-05 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H18 Br N3 O2'
_chemical_formula_sum            'C29 H18 Br N3 O2'
_chemical_formula_weight         520.37

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'
Br Br -0.2901 2.4595 '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      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                   10.6575(7)
_cell_length_b                   10.8837(7)
_cell_length_c                   11.6850(8)
_cell_angle_alpha                110.376(2)
_cell_angle_beta                 102.926(2)
_cell_angle_gamma                108.235(2)
_cell_volume                     1119.38(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3797
_cell_measurement_theta_min      2.959
_cell_measurement_theta_max      25.996

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    1.870
_shelx_estimated_absorpt_T_min   0.604
_shelx_estimated_absorpt_T_max   0.604
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_T_max  0.571
_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                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14398
_diffrn_reflns_av_unetI/netI     0.1223
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.959
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4391
_reflns_number_gt                2306
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0211P)²+0.6426P] 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-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0024(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4391
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.0932
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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
Br1 Br 1.04971(5) -0.16826(5) 0.24968(5) 0.0610(2) Uani 1 1 d . . . . .
C1 C 0.8298(4) 0.0839(4) 0.2578(4) 0.0447(11) Uani 1 1 d . . . . .
H1 H 0.8232 0.1481 0.2237 0.054 Uiso 1 1 calc R U . . .
C2 C 0.9146(4) 0.0134(4) 0.2286(4) 0.0454(11) Uani 1 1 d . . . . .
H2 H 0.9627 0.0283 0.1738 0.054 Uiso 1 1 calc R U . . .
C3 C 0.9268(4) -0.0787(4) 0.2812(4) 0.0400(11) Uani 1 1 d . . . . .
C4 C 0.8524(4) -0.1046(4) 0.3585(4) 0.0444(11) Uani 1 1 d . . . . .
H3 H 0.8600 -0.1684 0.3929 0.053 Uiso 1 1 calc R U . . .
C5 C 0.7666(4) -0.0361(4) 0.3848(4) 0.0426(11) Uani 1 1 d . . . . .
H4 H 0.7152 -0.0551 0.4361 0.051 Uiso 1 1 calc R U . . .
C6 C 0.7550(4) 0.0616(4) 0.3362(4) 0.0333(10) Uani 1 1 d . . . . .
C7 C 0.6663(4) 0.1384(4) 0.3647(4) 0.0396(11) Uani 1 1 d . . . . .
H5 H 0.6613 0.1985 0.3251 0.048 Uiso 1 1 calc R U . . .
C8 C 0.5930(4) 0.1309(4) 0.4407(4) 0.0392(11) Uani 1 1 d . . . . .
H6 H 0.5944 0.0690 0.4788 0.047 Uiso 1 1 calc R U . . .
C9 C 0.5092(4) 0.2140(4) 0.4693(4) 0.0331(10) Uani 1 1 d . . . . .
C10 C 0.5324(4) 0.3074(4) 0.5987(4) 0.0327(10) Uani 1 1 d . . . . .
C11 C 0.6322(4) 0.3148(5) 0.7143(4) 0.0438(11) Uani 1 1 d . . . . .
C12 C 0.6697(4) 0.4328(5) 0.8516(4) 0.0438(11) Uani 1 1 d . . . . .
C13 C 0.5940(4) 0.5249(4) 0.8654(4) 0.0374(10) Uani 1 1 d . . . . .
C14 C 0.6241(4) 0.6311(5) 0.9889(4) 0.0486(12) Uani 1 1 d . . . . .
H7 H 0.6970 0.6474 1.0612 0.058 Uiso 1 1 calc R U . . .
C15 C 0.5486(5) 0.7124(4) 1.0062(4) 0.0522(12) Uani 1 1 d . . . . .
H8 H 0.5714 0.7852 1.0891 0.063 Uiso 1 1 calc R U . . .
C16 C 0.4378(5) 0.6851(5) 0.8990(4) 0.0505(12) Uani 1 1 d . . . . .
H9 H 0.3827 0.7365 0.9107 0.061 Uiso 1 1 calc R U . . .
C17 C 0.4082(4) 0.5823(4) 0.7749(4) 0.0416(11) Uani 1 1 d . . . . .
H10 H 0.3347 0.5667 0.7034 0.050 Uiso 1 1 calc R U . . .
C18 C 0.4869(4) 0.5017(4) 0.7554(4) 0.0327(10) Uani 1 1 d . . . . .
C19 C 0.4586(4) 0.3964(4) 0.6211(4) 0.0298(9) Uani 1 1 d . . . . .
C20 C 0.3383(4) 0.3009(4) 0.4031(4) 0.0307(9) Uani 1 1 d . . . . .
C21 C 0.4051(4) 0.2086(4) 0.3677(4) 0.0304(9) Uani 1 1 d . . . . .
C22 C 0.3365(4) 0.1269(4) 0.2284(4) 0.0372(10) Uani 1 1 d . . . . .
C23 C 0.3513(4) 0.0023(4) 0.1334(4) 0.0504(12) Uani 1 1 d . . . . .
H11 H 0.3424 -0.0699 0.1642 0.076 Uiso 1 1 calc R U . . .
H12 H 0.4429 0.0365 0.1271 0.076 Uiso 1 1 calc R U . . .
H13 H 0.2779 -0.0392 0.0484 0.076 Uiso 1 1 calc R U . . .
C24 C 0.1469(4) 0.3394(4) 0.2659(4) 0.0332(10) Uani 1 1 d . . . . .
C25 C 0.1352(4) 0.4407(5) 0.3680(4) 0.0554(13) Uani 1 1 d . . . . .
H14 H 0.1893 0.4687 0.4546 0.067 Uiso 1 1 calc R U . . .
C26 C 0.0424(5) 0.5008(5) 0.3412(4) 0.0608(14) Uani 1 1 d . . . . .
H15 H 0.0348 0.5697 0.4103 0.073 Uiso 1 1 calc R U . . .
C27 C -0.0383(4) 0.4600(5) 0.2143(4) 0.0495(12) Uani 1 1 d . . . . .
H16 H -0.1012 0.5000 0.1969 0.059 Uiso 1 1 calc R U . . .
C28 C -0.0258(4) 0.3602(5) 0.1134(4) 0.0489(12) Uani 1 1 d . . . . .
H17 H -0.0800 0.3329 0.0269 0.059 Uiso 1 1 calc R U . . .
C29 C 0.0662(4) 0.2990(4) 0.1378(4) 0.0457(11) Uani 1 1 d . . . . .
H18 H 0.0738 0.2308 0.0682 0.055 Uiso 1 1 calc R U . . .
N1 N 0.3620(3) 0.3940(3) 0.5240(3) 0.0329(8) Uani 1 1 d . . . . .
N2 N 0.2413(3) 0.2753(3) 0.2890(3) 0.0348(8) Uani 1 1 d . . . . .
N3 N 0.2403(3) 0.1665(3) 0.1826(3) 0.0392(8) Uani 1 1 d . . . . .
O1 O 0.6820(3) 0.2277(4) 0.7070(3) 0.0795(11) Uani 1 1 d . . . . .
O2 O 0.7562(3) 0.4402(3) 0.9433(3) 0.0717(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
Br1 C3 1.889(4) . ?
C1 C6 1.376(5) . ?
C1 C2 1.383(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.369(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(5) . ?
C4 C5 1.371(5) . ?
C4 H3 0.9300 . ?
C5 C6 1.392(5) . ?
C5 H4 0.9300 . ?
C6 C7 1.465(5) . ?
C7 C8 1.313(5) . ?
C7 H5 0.9300 . ?
C8 C9 1.469(5) . ?
C8 H6 0.9300 . ?
C9 C21 1.402(5) . ?
C9 C10 1.409(5) . ?
C10 C19 1.421(4) . ?
C10 C11 1.480(5) . ?
C11 O1 1.211(4) . ?
C11 C12 1.530(5) . ?
C12 O2 1.207(4) . ?
C12 C13 1.459(5) . ?
C13 C14 1.386(5) . ?
C13 C18 1.399(5) . ?
C14 C15 1.366(5) . ?
C14 H7 0.9300 . ?
C15 C16 1.383(5) . ?
C15 H8 0.9300 . ?
C16 C17 1.378(5) . ?
C16 H9 0.9300 . ?
C17 C18 1.390(4) . ?
C17 H10 0.9300 . ?
C18 C19 1.478(5) . ?
C19 N1 1.337(4) . ?
C20 N1 1.330(4) . ?
C20 N2 1.367(4) . ?
C20 C21 1.406(4) . ?
C21 C22 1.424(5) . ?
C22 N3 1.310(4) . ?
C22 C23 1.503(5) . ?
C23 H11 0.9600 . ?
C23 H12 0.9600 . ?
C23 H13 0.9600 . ?
C24 C25 1.376(5) . ?
C24 C29 1.379(5) . ?
C24 N2 1.422(4) . ?
C25 C26 1.382(5) . ?
C25 H14 0.9300 . ?
C26 C27 1.367(5) . ?
C26 H15 0.9300 . ?
C27 C28 1.363(5) . ?
C27 H16 0.9300 . ?
C28 C29 1.379(5) . ?
C28 H17 0.9300 . ?
C29 H18 0.9300 . ?
N2 N3 1.381(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
C6 C1 C2 121.7(4) . . ?
C6 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 120.6(4) . . ?
C2 C3 Br1 119.7(3) . . ?
C4 C3 Br1 119.7(3) . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H3 120.2 . . ?
C5 C4 H3 120.2 . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 H4 119.4 . . ?
C6 C5 H4 119.4 . . ?
C1 C6 C5 117.6(3) . . ?
C1 C6 C7 120.0(4) . . ?
C5 C6 C7 122.5(4) . . ?
C8 C7 C6 126.4(4) . . ?
C8 C7 H5 116.8 . . ?
C6 C7 H5 116.8 . . ?
C7 C8 C9 124.2(4) . . ?
C7 C8 H6 117.9 . . ?
C9 C8 H6 117.9 . . ?
C21 C9 C10 116.5(3) . . ?
C21 C9 C8 121.2(3) . . ?
C10 C9 C8 122.3(3) . . ?
C9 C10 C19 120.3(3) . . ?
C9 C10 C11 121.5(3) . . ?
C19 C10 C11 118.3(3) . . ?
O1 C11 C10 123.2(4) . . ?
O1 C11 C12 117.5(4) . . ?
C10 C11 C12 119.2(3) . . ?
O2 C12 C13 123.7(4) . . ?
O2 C12 C11 117.7(4) . . ?
C13 C12 C11 118.5(3) . . ?
C14 C13 C18 120.0(4) . . ?
C14 C13 C12 119.8(4) . . ?
C18 C13 C12 120.2(4) . . ?
C15 C14 C13 121.1(4) . . ?
C15 C14 H7 119.4 . . ?
C13 C14 H7 119.4 . . ?
C14 C15 C16 119.2(4) . . ?
C14 C15 H8 120.4 . . ?
C16 C15 H8 120.4 . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H9 119.7 . . ?
C15 C16 H9 119.7 . . ?
C16 C17 C18 120.7(4) . . ?
C16 C17 H10 119.6 . . ?
C18 C17 H10 119.6 . . ?
C17 C18 C13 118.2(3) . . ?
C17 C18 C19 120.3(3) . . ?
C13 C18 C19 121.4(3) . . ?
N1 C19 C10 123.2(3) . . ?
N1 C19 C18 115.3(3) . . ?
C10 C19 C18 121.6(3) . . ?
N1 C20 N2 126.0(3) . . ?
N1 C20 C21 127.2(3) . . ?
N2 C20 C21 106.8(3) . . ?
C9 C21 C20 117.6(3) . . ?
C9 C21 C22 137.6(3) . . ?
C20 C21 C22 104.7(3) . . ?
N3 C22 C21 111.0(3) . . ?
N3 C22 C23 118.2(4) . . ?
C21 C22 C23 130.7(4) . . ?
C22 C23 H11 109.5 . . ?
C22 C23 H12 109.5 . . ?
H11 C23 H12 109.5 . . ?
C22 C23 H13 109.5 . . ?
H11 C23 H13 109.5 . . ?
H12 C23 H13 109.5 . . ?
C25 C24 C29 119.7(3) . . ?
C25 C24 N2 121.5(3) . . ?
C29 C24 N2 118.8(3) . . ?
C24 C25 C26 119.7(4) . . ?
C24 C25 H14 120.2 . . ?
C26 C25 H14 120.2 . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H15 119.7 . . ?
C25 C26 H15 119.7 . . ?
C28 C27 C26 119.5(4) . . ?
C28 C27 H16 120.3 . . ?
C26 C27 H16 120.3 . . ?
C27 C28 C29 120.8(4) . . ?
C27 C28 H17 119.6 . . ?
C29 C28 H17 119.6 . . ?
C28 C29 C24 119.7(4) . . ?
C28 C29 H18 120.2 . . ?
C24 C29 H18 120.2 . . ?
C20 N1 C19 115.2(3) . . ?
C20 N2 N3 110.3(3) . . ?
C20 N2 C24 131.1(3) . . ?
N3 N2 C24 118.6(3) . . ?
C22 N3 N2 107.1(3) . . ?

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
C6 C1 C2 C3 -1.4(6) . . . . ?
C1 C2 C3 C4 2.2(6) . . . . ?
C1 C2 C3 Br1 -176.8(3) . . . . ?
C2 C3 C4 C5 -1.0(6) . . . . ?
Br1 C3 C4 C5 178.0(3) . . . . ?
C3 C4 C5 C6 -1.0(6) . . . . ?
C2 C1 C6 C5 -0.5(6) . . . . ?
C2 C1 C6 C7 -180.0(4) . . . . ?
C4 C5 C6 C1 1.7(6) . . . . ?
C4 C5 C6 C7 -178.8(4) . . . . ?
C1 C6 C7 C8 -177.8(4) . . . . ?
C5 C6 C7 C8 2.7(6) . . . . ?
C6 C7 C8 C9 178.0(4) . . . . ?
C7 C8 C9 C21 54.1(6) . . . . ?
C7 C8 C9 C10 -123.2(4) . . . . ?
C21 C9 C10 C19 -3.7(5) . . . . ?
C8 C9 C10 C19 173.7(3) . . . . ?
C21 C9 C10 C11 175.7(3) . . . . ?
C8 C9 C10 C11 -7.0(6) . . . . ?
C9 C10 C11 O1 -11.9(6) . . . . ?
C19 C10 C11 O1 167.5(4) . . . . ?
C9 C10 C11 C12 171.3(3) . . . . ?
C19 C10 C11 C12 -9.3(5) . . . . ?
O1 C11 C12 O2 6.3(6) . . . . ?
C10 C11 C12 O2 -176.7(4) . . . . ?
O1 C11 C12 C13 -170.5(4) . . . . ?
C10 C11 C12 C13 6.4(5) . . . . ?
O2 C12 C13 C14 2.3(6) . . . . ?
C11 C12 C13 C14 179.0(4) . . . . ?
O2 C12 C13 C18 -174.8(4) . . . . ?
C11 C12 C13 C18 1.8(5) . . . . ?
C18 C13 C14 C15 1.6(6) . . . . ?
C12 C13 C14 C15 -175.6(4) . . . . ?
C13 C14 C15 C16 1.8(6) . . . . ?
C14 C15 C16 C17 -3.3(6) . . . . ?
C15 C16 C17 C18 1.5(6) . . . . ?
C16 C17 C18 C13 1.8(6) . . . . ?
C16 C17 C18 C19 -177.3(4) . . . . ?
C14 C13 C18 C17 -3.3(6) . . . . ?
C12 C13 C18 C17 173.8(4) . . . . ?
C14 C13 C18 C19 175.8(3) . . . . ?
C12 C13 C18 C19 -7.1(5) . . . . ?
C9 C10 C19 N1 2.1(6) . . . . ?
C11 C10 C19 N1 -177.3(3) . . . . ?
C9 C10 C19 C18 -176.3(3) . . . . ?
C11 C10 C19 C18 4.3(5) . . . . ?
C17 C18 C19 N1 4.6(5) . . . . ?
C13 C18 C19 N1 -174.5(3) . . . . ?
C17 C18 C19 C10 -176.8(4) . . . . ?
C13 C18 C19 C10 4.1(5) . . . . ?
C10 C9 C21 C20 2.8(5) . . . . ?
C8 C9 C21 C20 -174.6(3) . . . . ?
C10 C9 C21 C22 -173.5(4) . . . . ?
C8 C9 C21 C22 9.2(7) . . . . ?
N1 C20 C21 C9 -0.4(6) . . . . ?
N2 C20 C21 C9 -179.4(3) . . . . ?
N1 C20 C21 C22 177.0(4) . . . . ?
N2 C20 C21 C22 -2.0(4) . . . . ?
C9 C21 C22 N3 177.8(4) . . . . ?
C20 C21 C22 N3 1.2(4) . . . . ?
C9 C21 C22 C23 2.3(8) . . . . ?
C20 C21 C22 C23 -174.3(4) . . . . ?
C29 C24 C25 C26 0.1(6) . . . . ?
N2 C24 C25 C26 179.8(4) . . . . ?
C24 C25 C26 C27 0.3(7) . . . . ?
C25 C26 C27 C28 -0.7(7) . . . . ?
C26 C27 C28 C29 0.6(7) . . . . ?
C27 C28 C29 C24 -0.1(6) . . . . ?
C25 C24 C29 C28 -0.2(6) . . . . ?
N2 C24 C29 C28 -179.9(3) . . . . ?
N2 C20 N1 C19 177.6(3) . . . . ?
C21 C20 N1 C19 -1.3(6) . . . . ?
C10 C19 N1 C20 0.4(5) . . . . ?
C18 C19 N1 C20 179.0(3) . . . . ?
N1 C20 N2 N3 -176.9(3) . . . . ?
C21 C20 N2 N3 2.2(4) . . . . ?
N1 C20 N2 C24 2.4(6) . . . . ?
C21 C20 N2 C24 -178.5(3) . . . . ?
C25 C24 N2 C20 -4.1(6) . . . . ?
C29 C24 N2 C20 175.6(4) . . . . ?
C25 C24 N2 N3 175.2(4) . . . . ?
C29 C24 N2 N3 -5.1(5) . . . . ?
C21 C22 N3 N2 0.1(4) . . . . ?
C23 C22 N3 N2 176.2(3) . . . . ?
C20 N2 N3 C22 -1.4(4) . . . . ?
C24 N2 N3 C22 179.2(3) . . . . ?

_refine_diff_density_max         0.270
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.066

