# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

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

data_BIN_69_300524_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2360038'
loop_
_audit_author_name
_audit_author_address
'Nikitha '
;Vellore Institution of Technology, Vellore
India
;
_audit_update_record             
;
2024-06-03 deposited with the CCDC.	2024-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H20 Br2 N2 O'
_chemical_formula_sum            'C30 H20 Br2 N2 O'
_chemical_formula_weight         584.30

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                   8.9565(7)
_cell_length_b                   12.0727(9)
_cell_length_c                   12.5432(10)
_cell_angle_alpha                107.005(3)
_cell_angle_beta                 105.112(3)
_cell_angle_gamma                97.415(3)
_cell_volume                     1220.78(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9845
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      24.79

_exptl_crystal_description       block
_exptl_crystal_colour            gold
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_F_000             584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    3.347
_shelx_estimated_absorpt_T_min   0.461
_shelx_estimated_absorpt_T_max   0.569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5912
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (BRUKER)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'i-mu-s microfocus source'
_diffrn_measurement_device_type  
'Bruker D8 QUEST diffractometer with photon II detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55571
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.789
_diffrn_reflns_theta_max         28.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6063
_reflns_number_gt                3605
_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 APEX4'
_computing_cell_refinement       'Bruker APEX4/SAINT'
_computing_data_reduction        'Bruker APEX4/SAINT'
_computing_structure_solution    'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.0645P)²+1.2110P] 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         6063
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1577
_refine_ls_wR_factor_gt          0.1355
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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_1 Br -0.09139(6) 0.13612(4) -0.05678(4) 0.0835(2) Uani 1 1 d . . . . .
Br2_1 Br 0.59175(11) 0.90378(5) 0.09954(7) 0.1374(4) Uani 1 1 d . . . . .
O1_1 O 0.0938(3) 0.5957(2) 0.1614(3) 0.0636(7) Uani 1 1 d . . . . .
N1_1 N 0.1285(3) 0.3962(3) 0.4613(3) 0.0503(7) Uani 1 1 d . . . . .
N2_1 N 0.5814(4) 0.4431(4) 0.1880(3) 0.0664(9) Uani 1 1 d . . . . .
C1_1 C 0.1233(4) 0.3826(3) 0.2767(3) 0.0430(7) Uani 1 1 d . . . . .
C2_1 C 0.0687(4) 0.3224(3) 0.3460(3) 0.0478(8) Uani 1 1 d . . . . .
C3_1 C -0.0265(4) 0.2091(3) 0.2975(4) 0.0583(10) Uani 1 1 d . . . . .
H3_1 H -0.060640 0.170756 0.344099 0.070 Uiso 1 1 calc R U . . .
C4_1 C -0.0688(5) 0.1549(3) 0.1776(4) 0.0633(10) Uani 1 1 d . . . . .
H4_1 H -0.130665 0.077962 0.142511 0.076 Uiso 1 1 calc R U . . .
C5_1 C -0.0200(4) 0.2143(3) 0.1087(3) 0.0556(9) Uani 1 1 d . . . . .
C6_1 C 0.0748(4) 0.3268(3) 0.1553(3) 0.0486(8) Uani 1 1 d . . . . .
H6_1 H 0.105717 0.364639 0.107189 0.058 Uiso 1 1 calc R U . . .
C7_1 C 0.2229(4) 0.4952(3) 0.3573(3) 0.0420(7) Uani 1 1 d . . . . .
C8_1 C 0.2204(4) 0.4988(3) 0.4663(3) 0.0469(8) Uani 1 1 d . . . . .
H8_1 H 0.273866 0.562402 0.535049 0.056 Uiso 1 1 calc R U . . .
C9_1 C 0.3106(4) 0.5932(3) 0.3283(3) 0.0408(7) Uani 1 1 d . . . . .
C10_1 C 0.1803(4) 0.6463(3) 0.2607(3) 0.0465(8) Uani 1 1 d . . . . .
C11_1 C 0.1855(4) 0.7650(3) 0.3405(3) 0.0504(9) Uani 1 1 d . . . . .
C12_1 C 0.3154(4) 0.7918(3) 0.4419(3) 0.0458(8) Uani 1 1 d . . . . .
C13_1 C 0.3972(4) 0.6990(3) 0.4394(3) 0.0444(8) Uani 1 1 d . . . . .
C14_1 C 0.4192(4) 0.5497(3) 0.2593(3) 0.0459(8) Uani 1 1 d . . . . .
C15_1 C 0.5004(4) 0.6140(3) 0.2037(3) 0.0503(8) Uani 1 1 d . . . . .
C16_1 C 0.6006(4) 0.5439(4) 0.1604(3) 0.0607(11) Uani 1 1 d . . . . .
C17_1 C 0.4730(4) 0.4480(4) 0.2483(3) 0.0561(9) Uani 1 1 d . . . . .
H17_1 H 0.440929 0.389718 0.277557 0.067 Uiso 1 1 calc R U . . .
C18_1 C 0.1120(5) 0.3640(4) 0.5615(4) 0.0681(11) Uani 1 1 d . . . . .
H18A_1 H 0.118228 0.434276 0.624601 0.102 Uiso 1 1 calc R U . . .
H18B_1 H 0.195664 0.326014 0.586728 0.102 Uiso 1 1 calc R U . . .
H18C_1 H 0.011336 0.310466 0.539202 0.102 Uiso 1 1 calc R U . . .
C19_1 C 0.0944(5) 0.8472(4) 0.3321(4) 0.0617(10) Uani 1 1 d . . . . .
H19_1 H 0.006802 0.831837 0.266473 0.074 Uiso 1 1 calc R U . . .
C20_1 C 0.3616(5) 0.9000(3) 0.5364(4) 0.0600(10) Uani 1 1 d . . . . .
C21_1 C 0.2656(6) 0.9824(4) 0.5239(5) 0.0752(13) Uani 1 1 d . . . . .
H21_1 H 0.289828 1.055893 0.582943 0.090 Uiso 1 1 calc R U . . .
C22_1 C 0.1381(6) 0.9554(4) 0.4262(5) 0.0785(13) Uani 1 1 d . . . . .
H22_1 H 0.076684 1.011324 0.421390 0.094 Uiso 1 1 calc R U . . .
C23_1 C 0.5290(4) 0.7160(3) 0.5313(3) 0.0549(9) Uani 1 1 d . . . . .
H23_1 H 0.585989 0.656862 0.531504 0.066 Uiso 1 1 calc R U . . .
C24_1 C 0.4976(6) 0.9132(4) 0.6294(4) 0.0699(11) Uani 1 1 d . . . . .
H24_1 H 0.533105 0.983213 0.693784 0.084 Uiso 1 1 calc R U . . .
C25_1 C 0.5782(5) 0.8247(4) 0.6263(4) 0.0660(11) Uani 1 1 d . . . . .
H25_1 H 0.668617 0.836179 0.688668 0.079 Uiso 1 1 calc R U . . .
C26_1 C 0.4972(5) 0.7225(4) 0.1861(3) 0.0618(10) Uani 1 1 d . . . . .
H26_1 H 0.431708 0.770002 0.213057 0.074 Uiso 1 1 calc R U . . .
C27_1 C 0.5949(6) 0.7568(4) 0.1274(4) 0.0819(15) Uani 1 1 d . . . . .
C28_1 C 0.6944(6) 0.6878(6) 0.0866(4) 0.0965(19) Uani 1 1 d . . . . .
H28_1 H 0.759432 0.715086 0.048383 0.116 Uiso 1 1 calc R U . . .
C29_1 C 0.6980(5) 0.5813(6) 0.1016(4) 0.0827(16) Uani 1 1 d . . . . .
H29_1 H 0.763663 0.534606 0.073511 0.099 Uiso 1 1 calc R U . . .
C30_1 C 0.6674(6) 0.3483(5) 0.1648(5) 0.0989(19) Uani 1 1 d . . . . .
H30A_1 H 0.616278 0.280547 0.177572 0.148 Uiso 1 1 calc R U . . .
H30B_1 H 0.774591 0.375690 0.216731 0.148 Uiso 1 1 calc R U . . .
H30C_1 H 0.667692 0.326278 0.084880 0.148 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_1 C5_1 1.901(4) . ?
Br2_1 C27_1 1.908(5) . ?
O1_1 C10_1 1.206(4) . ?
N1_1 C8_1 1.371(4) . ?
N1_1 C2_1 1.375(5) . ?
N1_1 C18_1 1.455(4) . ?
N2_1 C16_1 1.362(6) . ?
N2_1 C17_1 1.375(5) . ?
N2_1 C30_1 1.462(5) . ?
C1_1 C6_1 1.393(5) . ?
C1_1 C2_1 1.422(5) . ?
C1_1 C7_1 1.441(5) . ?
C2_1 C3_1 1.383(5) . ?
C3_1 C4_1 1.376(6) . ?
C3_1 H3_1 0.9300 . ?
C4_1 C5_1 1.389(6) . ?
C4_1 H4_1 0.9300 . ?
C5_1 C6_1 1.374(5) . ?
C6_1 H6_1 0.9300 . ?
C7_1 C8_1 1.362(5) . ?
C7_1 C9_1 1.520(4) . ?
C8_1 H8_1 0.9300 . ?
C9_1 C14_1 1.509(4) . ?
C9_1 C13_1 1.522(5) . ?
C9_1 C10_1 1.576(5) . ?
C10_1 C11_1 1.476(5) . ?
C11_1 C19_1 1.374(5) . ?
C11_1 C12_1 1.402(5) . ?
C12_1 C20_1 1.408(5) . ?
C12_1 C13_1 1.413(5) . ?
C13_1 C23_1 1.361(5) . ?
C14_1 C17_1 1.359(5) . ?
C14_1 C15_1 1.434(5) . ?
C15_1 C26_1 1.392(6) . ?
C15_1 C16_1 1.414(5) . ?
C16_1 C29_1 1.391(6) . ?
C17_1 H17_1 0.9300 . ?
C18_1 H18A_1 0.9600 . ?
C18_1 H18B_1 0.9600 . ?
C18_1 H18C_1 0.9600 . ?
C19_1 C22_1 1.405(7) . ?
C19_1 H19_1 0.9300 . ?
C20_1 C24_1 1.403(6) . ?
C20_1 C21_1 1.413(6) . ?
C21_1 C22_1 1.361(7) . ?
C21_1 H21_1 0.9300 . ?
C22_1 H22_1 0.9300 . ?
C23_1 C25_1 1.414(5) . ?
C23_1 H23_1 0.9300 . ?
C24_1 C25_1 1.361(6) . ?
C24_1 H24_1 0.9300 . ?
C25_1 H25_1 0.9300 . ?
C26_1 C27_1 1.379(5) . ?
C26_1 H26_1 0.9300 . ?
C27_1 C28_1 1.389(8) . ?
C28_1 C29_1 1.357(8) . ?
C28_1 H28_1 0.9300 . ?
C29_1 H29_1 0.9300 . ?
C30_1 H30A_1 0.9600 . ?
C30_1 H30B_1 0.9600 . ?
C30_1 H30C_1 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
C8_1 N1_1 C2_1 108.4(3) . . ?
C8_1 N1_1 C18_1 126.1(3) . . ?
C2_1 N1_1 C18_1 125.2(3) . . ?
C16_1 N2_1 C17_1 108.4(3) . . ?
C16_1 N2_1 C30_1 126.5(4) . . ?
C17_1 N2_1 C30_1 124.9(4) . . ?
C6_1 C1_1 C2_1 118.8(3) . . ?
C6_1 C1_1 C7_1 134.8(3) . . ?
C2_1 C1_1 C7_1 106.4(3) . . ?
N1_1 C2_1 C3_1 129.9(3) . . ?
N1_1 C2_1 C1_1 107.9(3) . . ?
C3_1 C2_1 C1_1 122.2(4) . . ?
C4_1 C3_1 C2_1 117.6(4) . . ?
C4_1 C3_1 H3_1 121.2 . . ?
C2_1 C3_1 H3_1 121.2 . . ?
C3_1 C4_1 C5_1 120.6(4) . . ?
C3_1 C4_1 H4_1 119.7 . . ?
C5_1 C4_1 H4_1 119.7 . . ?
C6_1 C5_1 C4_1 122.7(4) . . ?
C6_1 C5_1 Br1_1 119.3(3) . . ?
C4_1 C5_1 Br1_1 118.0(3) . . ?
C5_1 C6_1 C1_1 118.0(3) . . ?
C5_1 C6_1 H6_1 121.0 . . ?
C1_1 C6_1 H6_1 121.0 . . ?
C8_1 C7_1 C1_1 106.4(3) . . ?
C8_1 C7_1 C9_1 125.9(3) . . ?
C1_1 C7_1 C9_1 127.7(3) . . ?
C7_1 C8_1 N1_1 111.0(3) . . ?
C7_1 C8_1 H8_1 124.5 . . ?
N1_1 C8_1 H8_1 124.5 . . ?
C14_1 C9_1 C7_1 112.4(3) . . ?
C14_1 C9_1 C13_1 112.3(3) . . ?
C7_1 C9_1 C13_1 110.5(3) . . ?
C14_1 C9_1 C10_1 112.6(3) . . ?
C7_1 C9_1 C10_1 106.7(2) . . ?
C13_1 C9_1 C10_1 101.8(3) . . ?
O1_1 C10_1 C11_1 127.9(3) . . ?
O1_1 C10_1 C9_1 124.4(3) . . ?
C11_1 C10_1 C9_1 107.8(3) . . ?
C19_1 C11_1 C12_1 119.0(4) . . ?
C19_1 C11_1 C10_1 133.4(4) . . ?
C12_1 C11_1 C10_1 107.6(3) . . ?
C11_1 C12_1 C20_1 124.0(3) . . ?
C11_1 C12_1 C13_1 113.0(3) . . ?
C20_1 C12_1 C13_1 123.0(3) . . ?
C23_1 C13_1 C12_1 118.6(3) . . ?
C23_1 C13_1 C9_1 132.3(3) . . ?
C12_1 C13_1 C9_1 109.2(3) . . ?
C17_1 C14_1 C15_1 106.3(3) . . ?
C17_1 C14_1 C9_1 126.9(3) . . ?
C15_1 C14_1 C9_1 126.5(3) . . ?
C26_1 C15_1 C16_1 119.5(4) . . ?
C26_1 C15_1 C14_1 133.9(3) . . ?
C16_1 C15_1 C14_1 106.6(4) . . ?
N2_1 C16_1 C29_1 130.4(4) . . ?
N2_1 C16_1 C15_1 108.0(3) . . ?
C29_1 C16_1 C15_1 121.6(5) . . ?
C14_1 C17_1 N2_1 110.6(4) . . ?
C14_1 C17_1 H17_1 124.7 . . ?
N2_1 C17_1 H17_1 124.7 . . ?
N1_1 C18_1 H18A_1 109.5 . . ?
N1_1 C18_1 H18B_1 109.5 . . ?
H18A_1 C18_1 H18B_1 109.5 . . ?
N1_1 C18_1 H18C_1 109.5 . . ?
H18A_1 C18_1 H18C_1 109.5 . . ?
H18B_1 C18_1 H18C_1 109.5 . . ?
C11_1 C19_1 C22_1 117.8(4) . . ?
C11_1 C19_1 H19_1 121.1 . . ?
C22_1 C19_1 H19_1 121.1 . . ?
C24_1 C20_1 C12_1 116.4(3) . . ?
C24_1 C20_1 C21_1 128.4(4) . . ?
C12_1 C20_1 C21_1 115.2(4) . . ?
C22_1 C21_1 C20_1 120.7(4) . . ?
C22_1 C21_1 H21_1 119.7 . . ?
C20_1 C21_1 H21_1 119.7 . . ?
C21_1 C22_1 C19_1 123.4(4) . . ?
C21_1 C22_1 H22_1 118.3 . . ?
C19_1 C22_1 H22_1 118.3 . . ?
C13_1 C23_1 C25_1 119.2(4) . . ?
C13_1 C23_1 H23_1 120.4 . . ?
C25_1 C23_1 H23_1 120.4 . . ?
C25_1 C24_1 C20_1 120.7(4) . . ?
C25_1 C24_1 H24_1 119.6 . . ?
C20_1 C24_1 H24_1 119.7 . . ?
C24_1 C25_1 C23_1 122.2(4) . . ?
C24_1 C25_1 H25_1 118.9 . . ?
C23_1 C25_1 H25_1 118.9 . . ?
C27_1 C26_1 C15_1 117.5(4) . . ?
C27_1 C26_1 H26_1 121.2 . . ?
C15_1 C26_1 H26_1 121.2 . . ?
C26_1 C27_1 C28_1 122.5(5) . . ?
C26_1 C27_1 Br2_1 118.8(4) . . ?
C28_1 C27_1 Br2_1 118.7(4) . . ?
C29_1 C28_1 C27_1 120.9(4) . . ?
C29_1 C28_1 H28_1 119.5 . . ?
C27_1 C28_1 H28_1 119.5 . . ?
C28_1 C29_1 C16_1 118.0(5) . . ?
C28_1 C29_1 H29_1 121.0 . . ?
C16_1 C29_1 H29_1 121.0 . . ?
N2_1 C30_1 H30A_1 109.5 . . ?
N2_1 C30_1 H30B_1 109.5 . . ?
H30A_1 C30_1 H30B_1 109.5 . . ?
N2_1 C30_1 H30C_1 109.5 . . ?
H30A_1 C30_1 H30C_1 109.5 . . ?
H30B_1 C30_1 H30C_1 109.5 . . ?

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
C8_1 N1_1 C2_1 C3_1 178.4(3) . . . . ?
C18_1 N1_1 C2_1 C3_1 5.2(6) . . . . ?
C8_1 N1_1 C2_1 C1_1 -1.1(4) . . . . ?
C18_1 N1_1 C2_1 C1_1 -174.3(3) . . . . ?
C6_1 C1_1 C2_1 N1_1 -178.3(3) . . . . ?
C7_1 C1_1 C2_1 N1_1 1.6(4) . . . . ?
C6_1 C1_1 C2_1 C3_1 2.2(5) . . . . ?
C7_1 C1_1 C2_1 C3_1 -177.9(3) . . . . ?
N1_1 C2_1 C3_1 C4_1 -179.8(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.4(5) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.5(6) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.7(6) . . . . ?
C3_1 C4_1 C5_1 Br1_1 -177.2(3) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.1(5) . . . . ?
Br1_1 C5_1 C6_1 C1_1 179.0(2) . . . . ?
C2_1 C1_1 C6_1 C5_1 -2.0(5) . . . . ?
C7_1 C1_1 C6_1 C5_1 178.1(3) . . . . ?
C6_1 C1_1 C7_1 C8_1 178.4(4) . . . . ?
C2_1 C1_1 C7_1 C8_1 -1.5(3) . . . . ?
C6_1 C1_1 C7_1 C9_1 0.0(6) . . . . ?
C2_1 C1_1 C7_1 C9_1 -179.9(3) . . . . ?
C1_1 C7_1 C8_1 N1_1 0.9(4) . . . . ?
C9_1 C7_1 C8_1 N1_1 179.3(3) . . . . ?
C2_1 N1_1 C8_1 C7_1 0.1(4) . . . . ?
C18_1 N1_1 C8_1 C7_1 173.2(3) . . . . ?
C8_1 C7_1 C9_1 C14_1 126.1(3) . . . . ?
C1_1 C7_1 C9_1 C14_1 -55.8(4) . . . . ?
C8_1 C7_1 C9_1 C13_1 -0.2(4) . . . . ?
C1_1 C7_1 C9_1 C13_1 177.9(3) . . . . ?
C8_1 C7_1 C9_1 C10_1 -110.0(4) . . . . ?
C1_1 C7_1 C9_1 C10_1 68.1(4) . . . . ?
C14_1 C9_1 C10_1 O1_1 51.7(4) . . . . ?
C7_1 C9_1 C10_1 O1_1 -72.0(4) . . . . ?
C13_1 C9_1 C10_1 O1_1 172.2(3) . . . . ?
C14_1 C9_1 C10_1 C11_1 -128.4(3) . . . . ?
C7_1 C9_1 C10_1 C11_1 107.8(3) . . . . ?
C13_1 C9_1 C10_1 C11_1 -8.0(3) . . . . ?
O1_1 C10_1 C11_1 C19_1 4.9(6) . . . . ?
C9_1 C10_1 C11_1 C19_1 -174.9(4) . . . . ?
O1_1 C10_1 C11_1 C12_1 -173.9(3) . . . . ?
C9_1 C10_1 C11_1 C12_1 6.2(3) . . . . ?
C19_1 C11_1 C12_1 C20_1 -1.4(5) . . . . ?
C10_1 C11_1 C12_1 C20_1 177.7(3) . . . . ?
C19_1 C11_1 C12_1 C13_1 179.2(3) . . . . ?
C10_1 C11_1 C12_1 C13_1 -1.7(4) . . . . ?
C11_1 C12_1 C13_1 C23_1 177.7(3) . . . . ?
C20_1 C12_1 C13_1 C23_1 -1.7(5) . . . . ?
C11_1 C12_1 C13_1 C9_1 -3.7(4) . . . . ?
C20_1 C12_1 C13_1 C9_1 176.9(3) . . . . ?
C14_1 C9_1 C13_1 C23_1 -54.1(5) . . . . ?
C7_1 C9_1 C13_1 C23_1 72.3(4) . . . . ?
C10_1 C9_1 C13_1 C23_1 -174.7(4) . . . . ?
C14_1 C9_1 C13_1 C12_1 127.7(3) . . . . ?
C7_1 C9_1 C13_1 C12_1 -106.0(3) . . . . ?
C10_1 C9_1 C13_1 C12_1 7.0(3) . . . . ?
C7_1 C9_1 C14_1 C17_1 -17.5(5) . . . . ?
C13_1 C9_1 C14_1 C17_1 107.8(4) . . . . ?
C10_1 C9_1 C14_1 C17_1 -138.0(4) . . . . ?
C7_1 C9_1 C14_1 C15_1 170.2(3) . . . . ?
C13_1 C9_1 C14_1 C15_1 -64.5(4) . . . . ?
C10_1 C9_1 C14_1 C15_1 49.7(4) . . . . ?
C17_1 C14_1 C15_1 C26_1 -179.9(4) . . . . ?
C9_1 C14_1 C15_1 C26_1 -6.3(6) . . . . ?
C17_1 C14_1 C15_1 C16_1 0.4(4) . . . . ?
C9_1 C14_1 C15_1 C16_1 174.0(3) . . . . ?
C17_1 N2_1 C16_1 C29_1 179.0(4) . . . . ?
C30_1 N2_1 C16_1 C29_1 2.5(7) . . . . ?
C17_1 N2_1 C16_1 C15_1 -0.5(4) . . . . ?
C30_1 N2_1 C16_1 C15_1 -177.0(4) . . . . ?
C26_1 C15_1 C16_1 N2_1 -179.7(3) . . . . ?
C14_1 C15_1 C16_1 N2_1 0.0(4) . . . . ?
C26_1 C15_1 C16_1 C29_1 0.8(5) . . . . ?
C14_1 C15_1 C16_1 C29_1 -179.5(3) . . . . ?
C15_1 C14_1 C17_1 N2_1 -0.8(4) . . . . ?
C9_1 C14_1 C17_1 N2_1 -174.3(3) . . . . ?
C16_1 N2_1 C17_1 C14_1 0.8(4) . . . . ?
C30_1 N2_1 C17_1 C14_1 177.4(4) . . . . ?
C12_1 C11_1 C19_1 C22_1 0.7(5) . . . . ?
C10_1 C11_1 C19_1 C22_1 -178.0(4) . . . . ?
C11_1 C12_1 C20_1 C24_1 -178.0(3) . . . . ?
C13_1 C12_1 C20_1 C24_1 1.3(5) . . . . ?
C11_1 C12_1 C20_1 C21_1 0.8(5) . . . . ?
C13_1 C12_1 C20_1 C21_1 -179.9(3) . . . . ?
C24_1 C20_1 C21_1 C22_1 179.0(4) . . . . ?
C12_1 C20_1 C21_1 C22_1 0.3(6) . . . . ?
C20_1 C21_1 C22_1 C19_1 -0.9(7) . . . . ?
C11_1 C19_1 C22_1 C21_1 0.3(7) . . . . ?
C12_1 C13_1 C23_1 C25_1 0.8(5) . . . . ?
C9_1 C13_1 C23_1 C25_1 -177.3(3) . . . . ?
C12_1 C20_1 C24_1 C25_1 -0.1(6) . . . . ?
C21_1 C20_1 C24_1 C25_1 -178.8(4) . . . . ?
C20_1 C24_1 C25_1 C23_1 -0.7(7) . . . . ?
C13_1 C23_1 C25_1 C24_1 0.3(6) . . . . ?
C16_1 C15_1 C26_1 C27_1 -0.6(5) . . . . ?
C14_1 C15_1 C26_1 C27_1 179.8(4) . . . . ?
C15_1 C26_1 C27_1 C28_1 -0.2(6) . . . . ?
C15_1 C26_1 C27_1 Br2_1 179.1(3) . . . . ?
C26_1 C27_1 C28_1 C29_1 1.0(7) . . . . ?
Br2_1 C27_1 C28_1 C29_1 -178.4(4) . . . . ?
C27_1 C28_1 C29_1 C16_1 -0.8(7) . . . . ?
N2_1 C16_1 C29_1 C28_1 -179.5(4) . . . . ?
C15_1 C16_1 C29_1 C28_1 -0.1(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4_1 H4_1 Br2_1 0.93 2.86 3.705(4) 152.0 1_445 yes

_refine_diff_density_max         0.695
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.083

