data_mo_ch_szw_2_a
_audit_creation_date               2025-11-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number       '2014/7'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C24 H12 Br2 N4'
_chemical_formula_sum              'C24 H12 Br2 N4'
_chemical_formula_weight           516.20
_chemical_absolute_configuration   ad
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             5
_space_group_name_H-M_alt          'C 1 2 1'
_space_group_name_Hall             'C 2y'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z'

_cell_length_a                     20.0877(7)
_cell_length_b                     10.2487(3)
_cell_length_c                     15.6249(4)
_cell_angle_alpha                  90
_cell_angle_beta                   117.8390(10)
_cell_angle_gamma                  90
_cell_volume                       2844.45(15)
_cell_formula_units_Z              6
_cell_measurement_reflns_used      9952
_cell_measurement_temperature      209(2)
_cell_measurement_theta_max        27.101
_cell_measurement_theta_min        2.293
_shelx_estimated_absorpt_T_max     0.725
_shelx_estimated_absorpt_T_min     0.266
_exptl_absorpt_coefficient_mu      4.295
_exptl_absorpt_correction_T_max    0.7456
_exptl_absorpt_correction_T_min    0.4757
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1041 before and 0.0806 after correction.
The Ratio of minimum to maximum transmission is 0.6380.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear yellowish yellow'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     yellowish
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.808
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               1524
_exptl_crystal_size_max            0.42
_exptl_crystal_size_mid            0.12
_exptl_crystal_size_min            0.08
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0737
_diffrn_reflns_av_unetI/netI       0.0538
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         26
_diffrn_reflns_limit_h_min         -26
_diffrn_reflns_limit_k_max         13
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         19
_diffrn_reflns_limit_l_min         -20
_diffrn_reflns_number              40311
_diffrn_reflns_point_group_measured_fraction_full  0.994
_diffrn_reflns_point_group_measured_fraction_max  0.993
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.505
_diffrn_reflns_theta_min           2.067
_diffrn_ambient_temperature        209.0
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.998
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         ?
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_diffrn_source_current             1.2
_diffrn_source_power               0.06
_diffrn_source_voltage             50.0
_reflns_Friedel_coverage           0.884
_reflns_Friedel_fraction_full      0.988
_reflns_Friedel_fraction_max       0.987
_reflns_number_gt                  5717
_reflns_number_total               6511
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.41 (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.242
_refine_diff_density_min           -0.466
_refine_diff_density_rms           0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 2395 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.012(5)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.032
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       406
_refine_ls_number_reflns           6511
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.0354
_refine_ls_R_factor_gt             0.0271
_refine_ls_restrained_S_all        1.032
_refine_ls_shift/su_max            0.002
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+0.4836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0542
_refine_ls_wR_factor_ref           0.0565
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C10(H10), C5(H5), C7(H7), C8(H8), C12(H12), C13(H13), C15(H15),
 C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C29(H29), C30(H30), C33(H33),
  C34(H34), C36(H36)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Br1 Br 1.06483(3) 1.08087(3) 0.38463(3) 0.04379(12) Uani 1 1 d . . . . .
 Br2 Br 0.72767(2) 0.32047(4) 0.39997(3) 0.04142(11) Uani 1 1 d . . . . .
 Br3 Br 0.61912(3) 0.05100(4) 0.07597(4) 0.05041(14) Uani 1 1 d . . . . .
 C1 C 0.9731(2) 0.8822(3) 0.3970(3) 0.0271(8) Uani 1 1 d . . . . .
 H1 H 1.0176 0.8325 0.4221 0.032 Uiso 1 1 calc R U . . .
 N2 N 0.90414(19) 0.7037(3) 0.4224(2) 0.0308(7) Uani 1 1 d . . . . .
 N3 N 0.44501(16) 0.1752(3) 0.1963(2) 0.0237(6) Uani 1 1 d . . . . .
 N4 N 0.49652(18) 0.4701(3) 0.1349(2) 0.0263(7) Uani 1 1 d . . . . .
 N5 N 0.4115(2) 0.6339(3) 0.0973(2) 0.0363(8) Uani 1 1 d . . . . .
 N6 N 0.31916(18) 0.1451(3) 0.1367(2) 0.0342(7) Uani 1 1 d . . . . .
 C10 C 0.9070(3) 1.0837(5) 0.3274(3) 0.0436(10) Uani 1 1 d . . . . .
 H10 H 0.9078 1.1708 0.3091 0.052 Uiso 1 1 calc R U . . .
 C2 C 0.9726(2) 1.0094(4) 0.3676(3) 0.0333(9) Uani 1 1 d . . . . .
 C3 C 0.9068(2) 0.8293(4) 0.3887(2) 0.0294(8) Uani 1 1 d . . . . .
 C4 C 0.9610(2) 0.6123(3) 0.4704(3) 0.0306(8) Uani 1 1 d . . . . .
 C5 C 0.8417(3) 1.0275(5) 0.3149(3) 0.0472(12) Uani 1 1 d . . . . .
 H5 H 0.7971 1.0769 0.2863 0.057 Uiso 1 1 calc R U . . .
 C6 C 0.8384(2) 0.8995(4) 0.3429(3) 0.0385(10) Uani 1 1 d . . . . .
 C7 C 0.7689(2) 0.8340(6) 0.3210(3) 0.0543(13) Uani 1 1 d . . . . .
 H7 H 0.7237 0.8816 0.2939 0.065 Uiso 1 1 calc R U . . .
 C8 C 0.7677(3) 0.7061(6) 0.3386(3) 0.0544(14) Uani 1 1 d . . . . .
 H8 H 0.7214 0.6636 0.3194 0.065 Uiso 1 1 calc R U . . .
 C9 C 0.8354(3) 0.6349(5) 0.3858(3) 0.0417(11) Uani 1 1 d . . . . .
 N10 N 0.8464(3) 0.5094(4) 0.4022(3) 0.0500(10) Uani 1 1 d . . . . .
 C11 C 0.9226(3) 0.4904(4) 0.4516(3) 0.0425(11) Uani 1 1 d . . . . .
 C12 C 0.9621(3) 0.3713(4) 0.4783(3) 0.0552(14) Uani 1 1 d . . . . .
 H12 H 0.9357 0.2921 0.4658 0.066 Uiso 1 1 calc R U . . .
 C13 C 0.6666(2) 0.0662(4) 0.3879(3) 0.0353(8) Uani 1 1 d . . . . .
 H13 H 0.7165 0.0410 0.4289 0.042 Uiso 1 1 calc R U . . .
 C14 C 0.6486(2) 0.1967(4) 0.3610(3) 0.0297(8) Uani 1 1 d . . . . .
 C15 C 0.5763(2) 0.2359(3) 0.3018(2) 0.0246(7) Uani 1 1 d . . . . .
 H15 H 0.5650 0.3248 0.2878 0.029 Uiso 1 1 calc R U . . .
 C16 C 0.5201(2) 0.1429(3) 0.2627(3) 0.0243(7) Uani 1 1 d . . . . .
 C17 C 0.41039(19) 0.2925(3) 0.1523(2) 0.0243(7) Uani 1 1 d . . . . .
 C18 C 0.4321(2) 0.4146(4) 0.1320(3) 0.0252(8) Uani 1 1 d . . . . .
 C19 C 0.5568(2) 0.4136(4) 0.1269(3) 0.0275(8) Uani 1 1 d . . . . .
 C20 C 0.6139(2) 0.4973(4) 0.1310(3) 0.0334(9) Uani 1 1 d . . . . .
 C21 C 0.6764(2) 0.4406(5) 0.1271(3) 0.0424(11) Uani 1 1 d . . . . .
 H21 H 0.7163 0.4941 0.1331 0.051 Uiso 1 1 calc R U . . .
 C22 C 0.6800(2) 0.3084(5) 0.1148(3) 0.0406(10) Uani 1 1 d . . . . .
 H22 H 0.7225 0.2713 0.1140 0.049 Uiso 1 1 calc R U . . .
 C23 C 0.5587(2) 0.2817(4) 0.1096(2) 0.0262(8) Uani 1 1 d . . . . .
 H23 H 0.5186 0.2273 0.1018 0.031 Uiso 1 1 calc R U . . .
 C24 C 0.6199(2) 0.2309(4) 0.1037(3) 0.0333(9) Uani 1 1 d . . . . .
 C25 C 0.6032(3) 0.6365(4) 0.1303(3) 0.0420(11) Uani 1 1 d . . . . .
 H25 H 0.6423 0.6925 0.1366 0.050 Uiso 1 1 calc R U . . .
 C26 C 0.5391(3) 0.6873(4) 0.1209(3) 0.0416(11) Uani 1 1 d . . . . .
 H26 H 0.5324 0.7783 0.1172 0.050 Uiso 1 1 calc R U . . .
 C27 C 0.4807(2) 0.6044(4) 0.1165(3) 0.0327(9) Uani 1 1 d . . . . .
 C28 C 0.3791(2) 0.5174(4) 0.1018(3) 0.0311(9) Uani 1 1 d . . . . .
 C29 C 0.3027(2) 0.4951(4) 0.0761(3) 0.0358(9) Uani 1 1 d . . . . .
 H29 H 0.2683 0.5647 0.0552 0.043 Uiso 1 1 calc R U . . .
 C30 C 0.2791(2) 0.3719(4) 0.0817(3) 0.0355(9) Uani 1 1 d . . . . .
 H30 H 0.2278 0.3542 0.0596 0.043 Uiso 1 1 calc R U . . .
 C31 C 0.3329(2) 0.2724(4) 0.1211(3) 0.0289(8) Uani 1 1 d . . . . .
 C32 C 0.3859(2) 0.0893(4) 0.1799(3) 0.0306(8) Uani 1 1 d . . . . .
 C33 C 0.4034(2) -0.0439(4) 0.2084(3) 0.0409(10) Uani 1 1 d . . . . .
 H33 H 0.3643 -0.1047 0.1928 0.049 Uiso 1 1 calc R U . . .
 C34 C 0.4750(2) -0.0822(4) 0.2569(3) 0.0387(10) Uani 1 1 d . . . . .
 H34 H 0.4860 -0.1714 0.2697 0.046 Uiso 1 1 calc R U . . .
 C35 C 0.5351(2) 0.0100(3) 0.2898(3) 0.0297(8) Uani 1 1 d . . . . .
 C36 C 0.6095(2) -0.0245(4) 0.3529(3) 0.0369(9) Uani 1 1 d . . . . .
 H36 H 0.6209 -0.1121 0.3719 0.044 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 C2 1.891(4) . ?
 Br2 C14 1.897(4) . ?
 Br3 C24 1.892(4) . ?
 C1 H1 0.9400 . ?
 C1 C2 1.380(5) . ?
 C1 C3 1.387(5) . ?
 N2 C3 1.401(5) . ?
 N2 C4 1.395(5) . ?
 N2 C9 1.412(5) . ?
 N3 C16 1.414(5) . ?
 N3 C17 1.398(4) . ?
 N3 C32 1.402(5) . ?
 N4 C18 1.395(5) . ?
 N4 C19 1.399(5) . ?
 N4 C27 1.412(5) . ?
 N5 C27 1.313(6) . ?
 N5 C28 1.378(5) . ?
 N6 C31 1.379(5) . ?
 N6 C32 1.318(5) . ?
 C10 H10 0.9400 . ?
 C10 C2 1.392(6) . ?
 C10 C5 1.361(7) . ?
 C3 C6 1.415(5) . ?
 C4 C4 1.399(8) 2_756 ?
 C4 C11 1.424(5) . ?
 C5 H5 0.9400 . ?
 C5 C6 1.394(7) . ?
 C6 C7 1.438(7) . ?
 C7 H7 0.9400 . ?
 C7 C8 1.343(8) . ?
 C8 H8 0.9400 . ?
 C8 C9 1.410(7) . ?
 C9 N10 1.311(6) . ?
 N10 C11 1.369(7) . ?
 C11 C12 1.409(7) . ?
 C12 C12 1.345(11) 2_756 ?
 C12 H12 0.9400 . ?
 C13 H13 0.9400 . ?
 C13 C14 1.398(6) . ?
 C13 C36 1.375(6) . ?
 C14 C15 1.369(5) . ?
 C15 H15 0.9400 . ?
 C15 C16 1.383(5) . ?
 C16 C35 1.417(5) . ?
 C17 C18 1.409(5) . ?
 C17 C31 1.413(5) . ?
 C18 C28 1.413(5) . ?
 C19 C20 1.410(5) . ?
 C19 C23 1.382(6) . ?
 C20 C21 1.409(6) . ?
 C20 C25 1.442(6) . ?
 C21 H21 0.9400 . ?
 C21 C22 1.374(7) . ?
 C22 H22 0.9400 . ?
 C22 C24 1.387(6) . ?
 C23 H23 0.9400 . ?
 C23 C24 1.376(5) . ?
 C25 H25 0.9400 . ?
 C25 C26 1.331(7) . ?
 C26 H26 0.9400 . ?
 C26 C27 1.424(6) . ?
 C28 C29 1.411(6) . ?
 C29 H29 0.9400 . ?
 C29 C30 1.366(6) . ?
 C30 H30 0.9400 . ?
 C30 C31 1.401(5) . ?
 C32 C33 1.428(6) . ?
 C33 H33 0.9400 . ?
 C33 C34 1.334(6) . ?
 C34 H34 0.9400 . ?
 C34 C35 1.427(5) . ?
 C35 C36 1.398(6) . ?
 C36 H36 0.9400 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C2 C1 H1 120.6 . . ?
 C2 C1 C3 118.7(4) . . ?
 C3 C1 H1 120.6 . . ?
 C3 N2 C9 120.6(4) . . ?
 C4 N2 C3 130.8(3) . . ?
 C4 N2 C9 106.4(3) . . ?
 C17 N3 C16 132.7(3) . . ?
 C17 N3 C32 105.4(3) . . ?
 C32 N3 C16 120.5(3) . . ?
 C18 N4 C19 131.1(3) . . ?
 C18 N4 C27 105.9(3) . . ?
 C19 N4 C27 120.5(3) . . ?
 C27 N5 C28 105.3(3) . . ?
 C32 N6 C31 105.2(3) . . ?
 C2 C10 H10 120.7 . . ?
 C5 C10 H10 120.7 . . ?
 C5 C10 C2 118.7(4) . . ?
 C1 C2 Br1 117.7(3) . . ?
 C1 C2 C10 121.6(4) . . ?
 C10 C2 Br1 120.7(3) . . ?
 C1 C3 N2 121.9(3) . . ?
 C1 C3 C6 120.8(4) . . ?
 N2 C3 C6 117.3(4) . . ?
 N2 C4 C4 137.6(2) . 2_756 ?
 N2 C4 C11 104.4(3) . . ?
 C4 C4 C11 117.9(3) 2_756 . ?
 C10 C5 H5 118.8 . . ?
 C10 C5 C6 122.5(4) . . ?
 C6 C5 H5 118.8 . . ?
 C3 C6 C7 119.2(4) . . ?
 C5 C6 C3 117.4(4) . . ?
 C5 C6 C7 123.2(4) . . ?
 C6 C7 H7 119.5 . . ?
 C8 C7 C6 121.1(5) . . ?
 C8 C7 H7 119.5 . . ?
 C7 C8 H8 119.8 . . ?
 C7 C8 C9 120.4(5) . . ?
 C9 C8 H8 119.8 . . ?
 C8 C9 N2 118.4(4) . . ?
 N10 C9 N2 111.5(4) . . ?
 N10 C9 C8 130.1(5) . . ?
 C9 N10 C11 107.0(4) . . ?
 N10 C11 C4 110.3(4) . . ?
 N10 C11 C12 128.1(4) . . ?
 C12 C11 C4 121.5(4) . . ?
 C11 C12 H12 120.1 . . ?
 C12 C12 C11 119.8(3) 2_756 . ?
 C12 C12 H12 120.1 2_756 . ?
 C14 C13 H13 120.8 . . ?
 C36 C13 H13 120.8 . . ?
 C36 C13 C14 118.5(4) . . ?
 C13 C14 Br2 118.9(3) . . ?
 C15 C14 Br2 119.1(3) . . ?
 C15 C14 C13 121.9(4) . . ?
 C14 C15 H15 120.5 . . ?
 C14 C15 C16 119.1(3) . . ?
 C16 C15 H15 120.5 . . ?
 N3 C16 C35 116.8(3) . . ?
 C15 C16 N3 122.2(3) . . ?
 C15 C16 C35 121.0(3) . . ?
 N3 C17 C18 137.6(3) . . ?
 N3 C17 C31 105.0(3) . . ?
 C18 C17 C31 117.3(3) . . ?
 N4 C18 C17 137.3(3) . . ?
 N4 C18 C28 104.5(3) . . ?
 C17 C18 C28 118.2(3) . . ?
 N4 C19 C20 117.6(3) . . ?
 C23 C19 N4 121.8(3) . . ?
 C23 C19 C20 120.5(4) . . ?
 C19 C20 C25 119.1(4) . . ?
 C21 C20 C19 118.0(4) . . ?
 C21 C20 C25 122.7(4) . . ?
 C20 C21 H21 119.4 . . ?
 C22 C21 C20 121.2(4) . . ?
 C22 C21 H21 119.4 . . ?
 C21 C22 H22 120.6 . . ?
 C21 C22 C24 118.8(4) . . ?
 C24 C22 H22 120.6 . . ?
 C19 C23 H23 120.3 . . ?
 C24 C23 C19 119.4(4) . . ?
 C24 C23 H23 120.3 . . ?
 C22 C24 Br3 120.0(3) . . ?
 C23 C24 Br3 118.2(3) . . ?
 C23 C24 C22 121.8(4) . . ?
 C20 C25 H25 119.3 . . ?
 C26 C25 C20 121.4(4) . . ?
 C26 C25 H25 119.3 . . ?
 C25 C26 H26 119.9 . . ?
 C25 C26 C27 120.3(4) . . ?
 C27 C26 H26 119.9 . . ?
 N4 C27 C26 118.0(4) . . ?
 N5 C27 N4 112.6(4) . . ?
 N5 C27 C26 129.4(4) . . ?
 N5 C28 C18 111.2(3) . . ?
 N5 C28 C29 127.1(4) . . ?
 C29 C28 C18 121.6(4) . . ?
 C28 C29 H29 120.2 . . ?
 C30 C29 C28 119.7(4) . . ?
 C30 C29 H29 120.2 . . ?
 C29 C30 H30 120.6 . . ?
 C29 C30 C31 118.8(4) . . ?
 C31 C30 H30 120.6 . . ?
 N6 C31 C17 110.8(3) . . ?
 N6 C31 C30 126.2(3) . . ?
 C30 C31 C17 123.0(3) . . ?
 N3 C32 C33 118.7(4) . . ?
 N6 C32 N3 113.2(3) . . ?
 N6 C32 C33 128.1(4) . . ?
 C32 C33 H33 120.0 . . ?
 C34 C33 C32 120.0(4) . . ?
 C34 C33 H33 120.0 . . ?
 C33 C34 H34 119.4 . . ?
 C33 C34 C35 121.2(4) . . ?
 C35 C34 H34 119.4 . . ?
 C16 C35 C34 120.1(4) . . ?
 C36 C35 C16 117.5(3) . . ?
 C36 C35 C34 122.3(3) . . ?
 C13 C36 C35 121.9(4) . . ?
 C13 C36 H36 119.1 . . ?
 C35 C36 H36 119.1 . . ?

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
 Br2 C14 C15 C16 171.3(3) . . . . ?
 C1 C3 C6 C5 -5.7(5) . . . . ?
 C1 C3 C6 C7 169.6(4) . . . . ?
 N2 C3 C6 C5 176.0(3) . . . . ?
 N2 C3 C6 C7 -8.6(5) . . . . ?
 N2 C4 C11 N10 -5.0(4) . . . . ?
 N2 C4 C11 C12 172.0(4) . . . . ?
 N2 C9 N10 C11 1.1(5) . . . . ?
 N3 C16 C35 C34 -5.3(5) . . . . ?
 N3 C16 C35 C36 177.8(3) . . . . ?
 N3 C17 C18 N4 10.6(8) . . . . ?
 N3 C17 C18 C28 -167.6(4) . . . . ?
 N3 C17 C31 N6 -5.4(4) . . . . ?
 N3 C17 C31 C30 173.4(3) . . . . ?
 N3 C32 C33 C34 5.7(6) . . . . ?
 N4 C18 C28 N5 -6.8(4) . . . . ?
 N4 C18 C28 C29 170.3(3) . . . . ?
 N4 C19 C20 C21 177.4(3) . . . . ?
 N4 C19 C20 C25 -7.9(5) . . . . ?
 N4 C19 C23 C24 -179.1(3) . . . . ?
 N5 C28 C29 C30 177.7(4) . . . . ?
 N6 C32 C33 C34 -176.0(4) . . . . ?
 C10 C5 C6 C3 2.1(6) . . . . ?
 C10 C5 C6 C7 -173.1(4) . . . . ?
 C2 C1 C3 N2 -176.0(3) . . . . ?
 C2 C1 C3 C6 5.7(5) . . . . ?
 C2 C10 C5 C6 1.5(6) . . . . ?
 C3 C1 C2 Br1 177.6(3) . . . . ?
 C3 C1 C2 C10 -2.0(5) . . . . ?
 C3 N2 C4 C4 25.1(8) . . . 2_756 ?
 C3 N2 C4 C11 -157.5(4) . . . . ?
 C3 N2 C9 C8 -19.0(5) . . . . ?
 C3 N2 C9 N10 160.7(4) . . . . ?
 C3 C6 C7 C8 -3.5(6) . . . . ?
 C4 N2 C3 C1 2.4(6) . . . . ?
 C4 N2 C3 C6 -179.4(4) . . . . ?
 C4 N2 C9 C8 176.1(4) . . . . ?
 C4 N2 C9 N10 -4.2(5) . . . . ?
 C4 C4 C11 N10 173.1(4) 2_756 . . . ?
 C4 C4 C11 C12 -9.9(7) 2_756 . . . ?
 C4 C11 C12 C12 -0.6(8) . . . 2_756 ?
 C5 C10 C2 Br1 178.8(3) . . . . ?
 C5 C10 C2 C1 -1.5(6) . . . . ?
 C5 C6 C7 C8 171.6(4) . . . . ?
 C6 C7 C8 C9 4.7(7) . . . . ?
 C7 C8 C9 N2 6.2(6) . . . . ?
 C7 C8 C9 N10 -173.3(5) . . . . ?
 C8 C9 N10 C11 -179.3(4) . . . . ?
 C9 N2 C3 C1 -158.4(4) . . . . ?
 C9 N2 C3 C6 19.9(5) . . . . ?
 C9 N2 C4 C4 -172.1(6) . . . 2_756 ?
 C9 N2 C4 C11 5.3(4) . . . . ?
 C9 N10 C11 C4 2.5(5) . . . . ?
 C9 N10 C11 C12 -174.2(4) . . . . ?
 N10 C11 C12 C12 175.8(5) . . . 2_756 ?
 C13 C14 C15 C16 -3.9(5) . . . . ?
 C14 C13 C36 C35 1.6(6) . . . . ?
 C14 C15 C16 N3 -176.0(3) . . . . ?
 C14 C15 C16 C35 5.5(5) . . . . ?
 C15 C16 C35 C34 173.2(3) . . . . ?
 C15 C16 C35 C36 -3.6(5) . . . . ?
 C16 N3 C17 C18 20.7(7) . . . . ?
 C16 N3 C17 C31 -160.4(3) . . . . ?
 C16 N3 C32 N6 163.6(3) . . . . ?
 C16 N3 C32 C33 -17.9(5) . . . . ?
 C16 C35 C36 C13 0.0(6) . . . . ?
 C17 N3 C16 C15 3.3(6) . . . . ?
 C17 N3 C16 C35 -178.1(3) . . . . ?
 C17 N3 C32 N6 -4.7(4) . . . . ?
 C17 N3 C32 C33 173.9(3) . . . . ?
 C17 C18 C28 N5 172.0(3) . . . . ?
 C17 C18 C28 C29 -10.9(5) . . . . ?
 C18 N4 C19 C20 178.8(3) . . . . ?
 C18 N4 C19 C23 2.9(6) . . . . ?
 C18 N4 C27 N5 -3.6(4) . . . . ?
 C18 N4 C27 C26 176.3(3) . . . . ?
 C18 C17 C31 N6 173.7(3) . . . . ?
 C18 C17 C31 C30 -7.5(5) . . . . ?
 C18 C28 C29 C30 1.0(6) . . . . ?
 C19 N4 C18 C17 26.3(7) . . . . ?
 C19 N4 C18 C28 -155.3(3) . . . . ?
 C19 N4 C27 N5 160.1(3) . . . . ?
 C19 N4 C27 C26 -20.0(5) . . . . ?
 C19 C20 C21 C22 3.3(6) . . . . ?
 C19 C20 C25 C26 -3.6(6) . . . . ?
 C19 C23 C24 Br3 -178.2(3) . . . . ?
 C19 C23 C24 C22 0.1(6) . . . . ?
 C20 C19 C23 C24 5.0(6) . . . . ?
 C20 C21 C22 C24 1.6(6) . . . . ?
 C20 C25 C26 C27 3.4(6) . . . . ?
 C21 C20 C25 C26 170.9(4) . . . . ?
 C21 C22 C24 Br3 174.8(3) . . . . ?
 C21 C22 C24 C23 -3.4(6) . . . . ?
 C23 C19 C20 C21 -6.7(6) . . . . ?
 C23 C19 C20 C25 168.0(4) . . . . ?
 C25 C20 C21 C22 -171.2(4) . . . . ?
 C25 C26 C27 N4 8.1(6) . . . . ?
 C25 C26 C27 N5 -172.0(4) . . . . ?
 C27 N4 C18 C17 -172.4(4) . . . . ?
 C27 N4 C18 C28 6.0(4) . . . . ?
 C27 N4 C19 C20 19.8(5) . . . . ?
 C27 N4 C19 C23 -156.2(3) . . . . ?
 C27 N5 C28 C18 4.7(4) . . . . ?
 C27 N5 C28 C29 -172.3(4) . . . . ?
 C28 N5 C27 N4 -0.6(4) . . . . ?
 C28 N5 C27 C26 179.6(4) . . . . ?
 C28 C29 C30 C31 5.5(6) . . . . ?
 C29 C30 C31 N6 176.3(4) . . . . ?
 C29 C30 C31 C17 -2.3(6) . . . . ?
 C31 N6 C32 N3 1.3(4) . . . . ?
 C31 N6 C32 C33 -177.1(4) . . . . ?
 C31 C17 C18 N4 -168.1(4) . . . . ?
 C31 C17 C18 C28 13.6(5) . . . . ?
 C32 N3 C16 C15 -161.2(3) . . . . ?
 C32 N3 C16 C35 17.4(5) . . . . ?
 C32 N3 C17 C18 -173.1(4) . . . . ?
 C32 N3 C17 C31 5.8(3) . . . . ?
 C32 N6 C31 C17 2.6(4) . . . . ?
 C32 N6 C31 C30 -176.1(4) . . . . ?
 C32 C33 C34 C35 6.3(7) . . . . ?
 C33 C34 C35 C16 -6.4(6) . . . . ?
 C33 C34 C35 C36 170.2(4) . . . . ?
 C34 C35 C36 C13 -176.8(4) . . . . ?
 C36 C13 C14 Br2 -174.8(3) . . . . ?
 C36 C13 C14 C15 0.3(6) . . . . ?


_olex2_submission_special_instructions  'No special instructions were received'
