data_AB1710
_audit_creation_date               2025-01-28
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Kleemiss, F., Dolomanov, O.V., Bodensteiner, M., Peyerimhoff, N., Midgley, L.,
Bourhis, L.J., Genoni, A., Malaspina, L.A., Jayatilaka, D., Spencer, J.L.,
White, F., Grundkoetter-Stock, B., Steinhauer, S., Lentz, D., Puschmann, H.,
Grabowsky, S. (2021), Chem. Sci., 12, 1675-1692.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
_chemical_formula_moiety           'C20 H18 Br4 N2'
_chemical_formula_sum              'C20 H18 Br4 N2'
_chemical_formula_weight           605.993
_chemical_oxdiff_formula           'C20 H18 Br4 N2'
_chemical_oxdiff_usercomment       JAT338
loop_
  _atom_type_symbol
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
  _atom_type_scat_dispersion_source
 Br -0.38190 2.46630 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
 C 0.00310 0.00160 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
 H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
 N 0.00610 0.00330 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 x,y,z
 2 -x,-y,-z

_symmetry_Int_Tables_number        2
_cell_length_a                     8.6429(5)
_cell_length_b                     9.5129(5)
_cell_length_c                     12.9337(6)
_cell_angle_alpha                  80.017(4)
_cell_angle_beta                   72.909(5)
_cell_angle_gamma                  77.318(5)
_cell_volume                       984.87(10)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      1847
_cell_measurement_temperature      173.05(10)
_cell_measurement_theta_max        27.9150
_cell_measurement_theta_min        2.5600
_exptl_absorpt_coefficient_mu      8.179
_exptl_absorpt_correction_T_max    0.272
_exptl_absorpt_correction_T_min    0.151
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      2.043
_exptl_crystal_description         blocks
_exptl_crystal_F_000               581.795
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 12 1 1 0.1074
 -12 0 -5 0.1179
 5 1 -14 0.0986
 0 0 1 0.1545
 -3 0 16 0.1500
 1 13 -2 0.1213
 1 -13 -5 0.1148
 0 4 17 0.1706
 0 13 4 0.1602
 -7 0 -17 0.1782
 -1 -13 -1 0.1467

_exptl_crystal_size_max            0.399
_exptl_crystal_size_mid            0.29
_exptl_crystal_size_min            0.263
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 12.0000 1.0000 1.0000 0.9721 0.1991 -0.2434
 -12.0000 -0.0000 -5.0000 -0.9612 0.0448 0.3053
 5.0000 1.0000 -14.0000 0.4236 0.9220 -0.1062
 0.0000 0.0000 1.0000 -0.0010 -0.0577 0.0034
 -3.0000 0.0000 16.0000 -0.2577 -0.9834 0.1348
 1.0000 13.0000 -2.0000 0.1720 0.3087 0.9476
 1.0000 -13.0000 -5.0000 -0.0039 0.1355 -1.0250
 0.0000 4.0000 17.0000 0.0103 -0.9270 0.3595
 -0.0000 13.0000 4.0000 0.0854 -0.0576 0.9948
 -7.0000 -0.0000 -17.0000 -0.5464 0.8382 0.1304
 -1.0000 -13.0000 -1.0000 -0.1690 -0.1357 -0.9578

_diffrn_reflns_av_R_equivalents    0.0178
_diffrn_reflns_av_unetI/netI       0.0481
_diffrn_reflns_Laue_measured_fraction_full  0.9821
_diffrn_reflns_Laue_measured_fraction_max  0.8014
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         12
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         17
_diffrn_reflns_limit_l_min         -13
_diffrn_reflns_number              5649
_diffrn_reflns_point_group_measured_fraction_full  0.9821
_diffrn_reflns_point_group_measured_fraction_max  0.8014
_diffrn_reflns_theta_full          25.2417
_diffrn_reflns_theta_max           28.15
_diffrn_reflns_theta_min           2.61
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        173.05(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   16.0382
_diffrn_detector_type              Eos
_diffrn_measured_fraction_theta_full  0.9821
_diffrn_measured_fraction_theta_max  0.8014
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -38.00  53.00   1.00    1.42    --  -13.18  77.00 -60.00   91
  2  ω    -78.00  12.00   1.00    1.42    --  -13.18 -77.00-180.00   90
  3  ω     -2.00  82.00   1.00    1.42    --   14.43  57.00  90.00   84
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Xcalibur, Eos'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0805190000
_diffrn_orient_matrix_UB_12        0.0068804000
_diffrn_orient_matrix_UB_13        -0.0010119000
_diffrn_orient_matrix_UB_21        0.0202882000
_diffrn_orient_matrix_UB_22        0.0133137000
_diffrn_orient_matrix_UB_23        -0.0576610000
_diffrn_orient_matrix_UB_31        -0.0268530000
_diffrn_orient_matrix_UB_32        0.0754785000
_diffrn_orient_matrix_UB_33        0.0033893000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage           0.0
_reflns_limit_h_max                11
_reflns_limit_h_min                -10
_reflns_limit_k_max                12
_reflns_limit_k_min                -12
_reflns_limit_l_max                17
_reflns_limit_l_min                0
_reflns_number_gt                  3033
_reflns_number_total               3873
_reflns_threshold_expression       I>=2u(I)
_computing_cell_refinement         'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection         'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction          'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution      'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max           0.7995
_refine_diff_density_min           -0.7639
_refine_diff_density_rms           0.1816
_refine_ls_d_res_high              0.7532
_refine_ls_d_res_low               7.8003
_refine_ls_extinction_coef         0.00168(18)
_refine_ls_extinction_expression   Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref     1.0385
_refine_ls_hydrogen_treatment      refall
_refine_ls_matrix_type             full
_refine_ls_number_constraints      0
_refine_ls_number_parameters       308
_refine_ls_number_reflns           3873
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0514
_refine_ls_R_factor_gt             0.0316
_refine_ls_restrained_S_all        1.0385
_refine_ls_shift/su_max            -0.0002
_refine_ls_shift/su_mean           0.0000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0132P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0465
_refine_ls_wR_factor_ref           0.0510
_olex2_refinement_description
;
;
_olex2_refine_details
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         wB97X-V
   BASIS SET:      def2-SVP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2025-01-28_09-55-26
;
_atom_sites_solution_primary       dual
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_refinement_flags_posn
 N1 N 0.4682(3) 0.3100(3) 0.2226(2) 0.0228(7) Uani 1.000000 .
 H1 H 0.580(4) 0.332(3) 0.213(2) 0.009(8) Uiso 1.000000 .
 C2 C 0.3640(4) 0.4294(3) 0.1887(2) 0.0191(8) Uani 1.000000 .
 C3 C 0.4220(4) 0.5542(3) 0.1287(2) 0.0206(8) Uani 1.000000 .
 Br3 Br 0.64200(4) 0.57152(4) 0.11023(3) 0.02524(10) Uani 1.000000 .
 C4 C 0.3222(4) 0.6670(4) 0.0829(3) 0.0229(8) Uani 1.000000 .
 H4 H 0.374(4) 0.753(4) 0.033(2) 0.036(10) Uiso 1.000000 .
 C5 C 0.1595(4) 0.6571(4) 0.0981(3) 0.0277(9) Uani 1.000000 .
 Br5 Br 0.02539(5) 0.80449(5) 0.02999(4) 0.05436(16) Uani 1.000000 .
 C6 C 0.0964(4) 0.5384(4) 0.1606(3) 0.0248(8) Uani 1.000000 .
 H6 H -0.034(4) 0.530(3) 0.175(2) 0.021(8) Uiso 1.000000 .
 C7 C 0.1944(4) 0.4270(3) 0.2078(2) 0.0212(8) Uani 1.000000 .
 C8 C 0.1234(4) 0.3021(4) 0.2807(3) 0.0251(9) Uani 1.000000 .
 H8a H 0.068(4) 0.331(3) 0.366(3) 0.031(9) Uiso 1.000000 .
 H8b H 0.019(5) 0.290(4) 0.259(3) 0.067(13) Uiso 1.000000 .
 C9 C 0.2525(4) 0.1632(4) 0.2787(3) 0.0233(8) Uani 1.000000 .
 H9 H 0.204(4) 0.074(3) 0.343(2) 0.028(9) Uiso 1.000000 .
 C10 C 0.4063(4) 0.1930(4) 0.3014(3) 0.0213(8) Uani 1.000000 .
 C11 C 0.5389(4) 0.0547(4) 0.2931(3) 0.0231(8) Uani 1.000000 .
 H11 H 0.479(4) -0.024(4) 0.358(3) 0.055(12) Uiso 1.000000 .
 C12 C 0.6930(4) 0.0803(4) 0.3178(3) 0.0269(9) Uani 1.000000 .
 H12a H 0.775(4) -0.026(4) 0.330(3) 0.050(11) Uiso 1.000000 .
 H12b H 0.765(4) 0.150(3) 0.247(2) 0.034(9) Uiso 1.000000 .
 C13 C 0.6526(4) 0.1601(3) 0.4167(2) 0.0209(8) Uani 1.000000 .
 C14 C 0.7761(4) 0.1603(4) 0.4651(3) 0.0225(8) Uani 1.000000 .
 H14 H 0.906(5) 0.101(4) 0.432(3) 0.059(12) Uiso 1.000000 .
 C15 C 0.7416(4) 0.2366(4) 0.5538(3) 0.0226(8) Uani 1.000000 .
 Br15 Br 0.91171(5) 0.24144(5) 0.61610(3) 0.03707(12) Uani 1.000000 .
 C16 C 0.5849(4) 0.3113(4) 0.5959(3) 0.0230(8) Uani 1.000000 .
 H16 H 0.556(5) 0.376(4) 0.660(3) 0.055(12) Uiso 1.000000 .
 C17 C 0.4623(4) 0.3083(3) 0.5479(2) 0.0204(8) Uani 1.000000 .
 Br17 Br 0.24811(4) 0.40623(4) 0.60879(3) 0.02930(11) Uani 1.000000 .
 C18 C 0.4907(4) 0.2334(3) 0.4573(2) 0.0181(7) Uani 1.000000 .
 N19 N 0.3647(3) 0.2277(3) 0.4133(2) 0.0214(7) Uani 1.000000 .
 H19 H 0.260(4) 0.302(4) 0.439(3) 0.031(11) Uiso 1.000000 .
 C20 C 0.2957(5) 0.1038(4) 0.1683(3) 0.0288(9) Uani 1.000000 .
 H20a H 0.178(4) 0.078(4) 0.157(3) 0.041(10) Uiso 1.000000 .
 H20b H 0.335(4) 0.193(3) 0.102(2) 0.031(9) Uiso 1.000000 .
 C21 C 0.4289(5) -0.0316(4) 0.1607(3) 0.0304(9) Uani 1.000000 .
 H21a H 0.385(4) -0.125(4) 0.220(2) 0.040(10) Uiso 1.000000 .
 H21b H 0.463(4) -0.068(4) 0.082(3) 0.045(11) Uiso 1.000000 .
 C22 C 0.5824(5) -0.0044(4) 0.1842(3) 0.0288(9) Uani 1.000000 .
 H22a H 0.639(4) 0.086(4) 0.118(3) 0.055(12) Uiso 1.000000 .
 H22b H 0.662(4) -0.110(4) 0.187(3) 0.046(11) Uiso 1.000000 .


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
 N1 H1 1.00(3) . ?
 N1 C2 1.380(4) . ?
 N1 C10 1.454(4) . ?
 C2 C3 1.405(4) . ?
 C2 C7 1.418(4) . ?
 C3 Br3 1.886(3) . ?
 C3 C4 1.386(4) . ?
 C4 H4 1.05(3) . ?
 C4 C5 1.384(4) . ?
 C5 Br5 1.882(3) . ?
 C5 C6 1.386(5) . ?
 C6 H6 1.10(3) . ?
 C6 C7 1.378(4) . ?
 C7 C8 1.506(4) . ?
 C8 H8a 1.12(3) . ?
 C8 H8b 1.05(4) . ?
 C8 C9 1.529(5) . ?
 C9 H9 1.14(3) . ?
 C9 C10 1.536(4) . ?
 C9 C20 1.540(5) . ?
 C10 C11 1.540(4) . ?
 C10 N19 1.463(4) . ?
 C11 H11 1.11(3) . ?
 C11 C12 1.535(5) . ?
 C11 C22 1.520(5) . ?
 C12 H12a 1.12(4) . ?
 C12 H12b 1.14(3) . ?
 C12 C13 1.513(5) . ?
 C13 C14 1.388(4) . ?
 C13 C18 1.410(4) . ?
 C14 H14 1.13(4) . ?
 C14 C15 1.387(5) . ?
 C15 Br15 1.884(3) . ?
 C15 C16 1.384(4) . ?
 C16 H16 1.05(4) . ?
 C16 C17 1.385(4) . ?
 C17 Br17 1.886(3) . ?
 C17 C18 1.409(4) . ?
 C18 N19 1.383(4) . ?
 N19 H19 1.02(3) . ?
 C20 H20a 1.15(3) . ?
 C20 H20b 1.12(3) . ?
 C20 C21 1.523(5) . ?
 C21 H21a 1.13(3) . ?
 C21 H21b 1.07(3) . ?
 C21 C22 1.527(5) . ?
 C22 H22a 1.18(3) . ?
 C22 H22b 1.09(3) . ?

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 N1 H1 111.8(17) . . ?
 C10 N1 H1 121.7(16) . . ?
 C10 N1 C2 121.9(3) . . ?
 C3 C2 N1 121.9(3) . . ?
 C7 C2 N1 120.7(3) . . ?
 C7 C2 C3 117.3(3) . . ?
 Br3 C3 C2 119.6(2) . . ?
 C4 C3 C2 122.2(3) . . ?
 C4 C3 Br3 118.2(2) . . ?
 H4 C4 C3 119.1(17) . . ?
 C5 C4 C3 118.8(3) . . ?
 C5 C4 H4 122.0(17) . . ?
 Br5 C5 C4 119.3(2) . . ?
 C6 C5 C4 120.5(3) . . ?
 C6 C5 Br5 120.1(3) . . ?
 H6 C6 C5 121.3(14) . . ?
 C7 C6 C5 120.9(3) . . ?
 C7 C6 H6 117.8(14) . . ?
 C6 C7 C2 120.0(3) . . ?
 C8 C7 C2 119.2(3) . . ?
 C8 C7 C6 120.8(3) . . ?
 H8a C8 C7 110.3(16) . . ?
 H8b C8 C7 108.7(19) . . ?
 H8b C8 H8a 102(3) . . ?
 C9 C8 C7 111.7(3) . . ?
 C9 C8 H8a 110.7(16) . . ?
 C9 C8 H8b 113(2) . . ?
 H9 C9 C8 111.5(15) . . ?
 C10 C9 C8 110.0(3) . . ?
 C10 C9 H9 108.1(15) . . ?
 C20 C9 C8 110.2(3) . . ?
 C20 C9 H9 105.9(15) . . ?
 C20 C9 C10 111.1(3) . . ?
 C9 C10 N1 109.3(3) . . ?
 C11 C10 N1 110.0(3) . . ?
 C11 C10 C9 109.5(3) . . ?
 N19 C10 N1 112.0(3) . . ?
 N19 C10 C9 109.2(3) . . ?
 N19 C10 C11 106.8(3) . . ?
 H11 C11 C10 103.1(18) . . ?
 C12 C11 C10 110.7(3) . . ?
 C12 C11 H11 109.7(18) . . ?
 C22 C11 C10 113.1(3) . . ?
 C22 C11 H11 108.9(19) . . ?
 C22 C11 C12 111.0(3) . . ?
 H12a C12 C11 109.4(19) . . ?
 H12b C12 C11 110.8(16) . . ?
 H12b C12 H12a 108(2) . . ?
 C13 C12 C11 112.7(3) . . ?
 C13 C12 H12a 109.5(18) . . ?
 C13 C12 H12b 106.0(16) . . ?
 C14 C13 C12 119.3(3) . . ?
 C18 C13 C12 119.4(3) . . ?
 C18 C13 C14 121.3(3) . . ?
 H14 C14 C13 121(2) . . ?
 C15 C14 C13 119.8(3) . . ?
 C15 C14 H14 119(2) . . ?
 Br15 C15 C14 119.5(3) . . ?
 C16 C15 C14 121.0(3) . . ?
 C16 C15 Br15 119.5(3) . . ?
 H16 C16 C15 123(2) . . ?
 C17 C16 C15 118.6(3) . . ?
 C17 C16 H16 118(2) . . ?
 Br17 C17 C16 118.1(3) . . ?
 C18 C17 C16 122.8(3) . . ?
 C18 C17 Br17 119.1(2) . . ?
 C17 C18 C13 116.5(3) . . ?
 N19 C18 C13 121.9(3) . . ?
 N19 C18 C17 121.6(3) . . ?
 C18 N19 C10 118.7(3) . . ?
 H19 N19 C10 117.7(19) . . ?
 H19 N19 C18 114(2) . . ?
 H20a C20 C9 108.3(17) . . ?
 H20b C20 C9 107.8(16) . . ?
 H20b C20 H20a 107(2) . . ?
 C21 C20 C9 112.2(3) . . ?
 C21 C20 H20a 109.8(17) . . ?
 C21 C20 H20b 111.2(15) . . ?
 H21a C21 C20 111.7(16) . . ?
 H21b C21 C20 111.1(18) . . ?
 H21b C21 H21a 106(2) . . ?
 C22 C21 C20 111.4(3) . . ?
 C22 C21 H21a 107.7(16) . . ?
 C22 C21 H21b 109.0(18) . . ?
 C21 C22 C11 110.8(3) . . ?
 H22a C22 C11 105.9(18) . . ?
 H22a C22 C21 109.7(18) . . ?
 H22b C22 C11 109.7(18) . . ?
 H22b C22 C21 105.5(19) . . ?
 H22b C22 H22a 115(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
 N1 C2 C3 Br3 -8.8(3) . . . . ?
 N1 C2 C3 C4 171.9(3) . . . . ?
 N1 C2 C7 C6 -171.0(3) . . . . ?
 N1 C2 C7 C8 9.6(4) . . . . ?
 N1 C10 C9 C8 -56.4(3) . . . . ?
 N1 C10 C9 C20 65.9(3) . . . . ?
 N1 C10 C11 C12 61.0(3) . . . . ?
 N1 C10 C11 C22 -64.3(3) . . . . ?
 N1 C10 N19 C18 -70.0(3) . . . . ?
 C2 C3 C4 C5 0.9(4) . . . . ?
 C2 C7 C6 C5 -2.8(4) . . . . ?
 C2 C7 C8 C9 -28.5(3) . . . . ?
 C3 C4 C5 Br5 -176.6(3) . . . . ?
 C3 C4 C5 C6 1.9(4) . . . . ?
 C4 C5 C6 C7 -0.9(4) . . . . ?
 C5 C6 C7 C8 176.6(3) . . . . ?
 C6 C7 C8 C9 152.0(4) . . . . ?
 C7 C8 C9 C10 51.7(3) . . . . ?
 C7 C8 C9 C20 -71.0(3) . . . . ?
 C8 C9 C10 C11 -177.0(3) . . . . ?
 C8 C9 C10 N19 66.4(3) . . . . ?
 C8 C9 C20 C21 177.8(3) . . . . ?
 C9 C10 C11 C12 -178.8(3) . . . . ?
 C9 C10 C11 C22 55.8(3) . . . . ?
 C9 C10 N19 C18 168.8(2) . . . . ?
 C9 C20 C21 C22 -54.8(3) . . . . ?
 C10 C11 C12 C13 44.8(3) . . . . ?
 C10 C11 C22 C21 -55.6(3) . . . . ?
 C10 N19 C18 C13 -22.8(3) . . . . ?
 C10 N19 C18 C17 159.7(3) . . . . ?
 C11 C12 C13 C14 164.3(3) . . . . ?
 C11 C12 C13 C18 -16.1(3) . . . . ?
 C11 C22 C21 C20 54.1(3) . . . . ?
 C12 C13 C14 C15 178.1(3) . . . . ?
 C12 C13 C18 C17 -178.6(3) . . . . ?
 C12 C13 C18 N19 3.8(3) . . . . ?
 C13 C14 C15 Br15 -177.9(2) . . . . ?
 C13 C14 C15 C16 0.9(3) . . . . ?
 C13 C18 C17 C16 -0.0(3) . . . . ?
 C13 C18 C17 Br17 -178.9(2) . . . . ?
 C14 C15 C16 C17 0.1(3) . . . . ?
 C15 C16 C17 Br17 178.3(2) . . . . ?
 C15 C16 C17 C18 -0.6(3) . . . . ?
 C16 C17 C18 N19 177.6(3) . . . . ?


_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.031
_oxdiff_exptl_absorpt_empirical_full_min  0.972
