data_AB1709
_audit_creation_date               2024-12-18
_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.
;
_chemical_formula_moiety           'C19 H16 Br4 N2'
_chemical_formula_sum              'C19 H16 Br4 N2'
_chemical_formula_weight           591.966
_chemical_oxdiff_formula           'C19 H16 Br4 N2'
_chemical_oxdiff_usercomment       JAT337
loop_
  _atom_type_symbol
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
  _atom_type_scat_dispersion_source
 Br -0.38188 2.46625 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
 C 0.00313 0.00162 '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 0.00612 0.00332 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 x,y,z
 2 -x,y+1/2,-z+1/2
 3 -x,-y,-z
 4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number        14
_cell_length_a                     12.6560(8)
_cell_length_b                     8.9013(6)
_cell_length_c                     16.6514(11)
_cell_angle_alpha                  90
_cell_angle_beta                   97.910(6)
_cell_angle_gamma                  90
_cell_volume                       1858.0(2)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      1527
_cell_measurement_temperature      173.00(10)
_cell_measurement_theta_max        27.7970
_cell_measurement_theta_min        2.5920
_exptl_absorpt_coefficient_mu      8.668
_exptl_absorpt_correction_T_max    0.537
_exptl_absorpt_correction_T_min    0.105
_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      2.116
_exptl_crystal_description         plates
_exptl_crystal_F_000               1133.287
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 1 0 0 0.0371
 -1 0 0 0.0341
 1 5 -5 0.0991
 1 -5 -1 0.1377
 0 0 1 0.2306
 -13 0 19 0.1897
 3 4 -22 0.2070
 -3 11 12 0.1909
 6 11 5 0.1526
 -1 -7 -19 0.2324
 -2 -11 12 0.2265
 -1 -12 -4 0.1344
 -9 11 0 0.1216

_exptl_crystal_size_max            0.479
_exptl_crystal_size_mid            0.294
_exptl_crystal_size_min            0.071
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
 1.0000 0.0000 0.0000 -0.0250 0.0503 -0.0070
 -1.0000 -0.0000 -0.0000 0.0250 -0.0503 0.0070
 1.0000 5.0000 -5.0000 -0.3202 -0.1668 -0.2728
 1.0000 -5.0000 -1.0000 0.3349 0.2257 0.0127
 0.0000 0.0000 1.0000 -0.0108 0.0069 0.0410
 -13.0000 -0.0000 19.0000 0.1196 -0.5220 0.8705
 3.0000 4.0000 -22.0000 -0.1170 -0.1477 -0.9721
 -3.0000 11.0000 12.0000 -0.8225 -0.4687 0.3797
 6.0000 11.0000 5.0000 -0.9717 -0.0646 0.0295
 -1.0000 -7.0000 -19.0000 0.7185 0.0730 -0.6874
 -2.0000 -11.0000 12.0000 0.6886 0.3839 0.6399
 -1.0000 -12.0000 -4.0000 0.9059 0.3595 -0.0113
 -9.0000 11.0000 0.0000 -0.5434 -0.8539 -0.0706

_diffrn_reflns_av_R_equivalents    0.0335
_diffrn_reflns_av_unetI/netI       0.0813
_diffrn_reflns_Laue_measured_fraction_full  0.9878
_diffrn_reflns_Laue_measured_fraction_max  0.8076
_diffrn_reflns_limit_h_max         16
_diffrn_reflns_limit_h_min         -8
_diffrn_reflns_limit_k_max         11
_diffrn_reflns_limit_k_min         -10
_diffrn_reflns_limit_l_max         19
_diffrn_reflns_limit_l_min         -21
_diffrn_reflns_number              6315
_diffrn_reflns_point_group_measured_fraction_full  0.9878
_diffrn_reflns_point_group_measured_fraction_max  0.8076
_diffrn_reflns_theta_full          25.2417
_diffrn_reflns_theta_max           28.29
_diffrn_reflns_theta_min           2.60
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        173.00(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   16.0382
_diffrn_detector_type              Eos
_diffrn_measured_fraction_theta_full  0.9878
_diffrn_measured_fraction_theta_max  0.8076
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -78.00  11.00   1.00    2.46    --  -13.18 -77.00 -30.00   89
  2  ω    -25.00  53.00   1.00    2.46    --   14.43 -99.00 120.00   78
;
_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        -0.0249578000
_diffrn_orient_matrix_UB_12        -0.0698222000
_diffrn_orient_matrix_UB_13        -0.0107802000
_diffrn_orient_matrix_UB_21        0.0503084000
_diffrn_orient_matrix_UB_22        -0.0364669000
_diffrn_orient_matrix_UB_23        0.0069455000
_diffrn_orient_matrix_UB_31        -0.0070036000
_diffrn_orient_matrix_UB_32        -0.0121460000
_diffrn_orient_matrix_UB_33        0.0410219000
_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                16
_reflns_limit_h_min                -16
_reflns_limit_k_max                11
_reflns_limit_k_min                0
_reflns_limit_l_max                21
_reflns_limit_l_min                0
_reflns_number_gt                  2465
_reflns_number_total               3719
_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           1.5831
_refine_diff_density_min           -1.2477
_refine_diff_density_rms           0.3452
_refine_ls_d_res_high              0.7498
_refine_ls_d_res_low               7.8333
_refine_ls_extinction_coef         0.00049(5)
_refine_ls_extinction_expression   Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref     1.0015
_refine_ls_hydrogen_treatment      refall
_refine_ls_matrix_type             full
_refine_ls_number_constraints      0
_refine_ls_number_parameters       371
_refine_ls_number_reflns           3719
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0881
_refine_ls_R_factor_gt             0.0410
_refine_ls_restrained_S_all        1.0015
_refine_ls_shift/su_max            -0.0895
_refine_ls_shift/su_mean           0.0068
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0036P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0388
_refine_ls_wR_factor_ref           0.0477
_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:           2024-12-18_08-30-30
;
_atom_sites_solution_primary       iterative
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 0.2963(4) 0.6198(4) 0.3681(2) 0.0246(11) Uani 1.000000 .
 H1 H 0.351(5) 0.700(8) 0.396(2) 0.14(3) Uani 1.000000 .
 C2 C 0.3021(4) 0.6102(5) 0.2864(3) 0.0179(12) Uani 1.000000 .
 C3 C 0.3677(4) 0.7027(5) 0.2483(3) 0.0213(12) Uani 1.000000 .
 Br3 Br 0.45264(5) 0.85027(5) 0.30832(3) 0.03047(17) Uani 1.000000 .
 C4 C 0.3733(5) 0.6931(6) 0.1656(3) 0.0241(14) Uani 1.000000 .
 H4 H 0.426(4) 0.761(5) 0.136(3) 0.08(2) Uani 1.000000 .
 C5 C 0.3113(4) 0.5863(5) 0.1209(3) 0.0223(13) Uani 1.000000 .
 Br5 Br 0.32076(5) 0.56715(6) 0.00869(3) 0.03545(18) Uani 1.000000 .
 C6 C 0.2438(4) 0.4932(6) 0.1570(3) 0.0212(13) Uani 1.000000 .
 H6 H 0.193(4) 0.412(4) 0.118(2) 0.042(14) Uani 1.000000 .
 C7 C 0.2370(4) 0.5050(5) 0.2386(3) 0.0185(12) Uani 1.000000 .
 C8 C 0.1650(5) 0.4095(6) 0.2812(3) 0.0218(14) Uani 1.000000 .
 H8a H 0.097(4) 0.466(4) 0.293(3) 0.08(2) Uani 1.000000 .
 H8b H 0.137(4) 0.313(5) 0.246(2) 0.061(17) Uani 1.000000 .
 C9 C 0.2219(4) 0.3662(5) 0.3648(3) 0.0194(12) Uani 1.000000 .
 H9 H 0.169(4) 0.292(4) 0.395(3) 0.068(18) Uani 1.000000 .
 C10 C 0.2525(4) 0.5051(5) 0.4172(3) 0.0175(12) Uani 1.000000 .
 C11 C 0.3417(4) 0.4477(5) 0.4824(3) 0.0219(12) Uani 1.000000 .
 H11 H 0.393(3) 0.548(3) 0.5161(17) -0.006(9) Uani 1.000000 .
 C12 C 0.2936(5) 0.3662(7) 0.5486(4) 0.0256(15) Uani 1.000000 .
 H12a H 0.257(5) 0.260(5) 0.520(3) 0.10(3) Uani 1.000000 .
 H12b H 0.362(4) 0.320(6) 0.595(3) 0.067(18) Uani 1.000000 .
 C13 C 0.2182(4) 0.4662(5) 0.5859(3) 0.0198(12) Uani 1.000000 .
 C14 C 0.2104(4) 0.4623(5) 0.6684(3) 0.0200(13) Uani 1.000000 .
 H14 H 0.263(4) 0.386(5) 0.712(2) 0.08(2) Uani 1.000000 .
 C15 C 0.1394(4) 0.5596(5) 0.6997(2) 0.0181(12) Uani 1.000000 .
 Br15 Br 0.12629(5) 0.55172(6) 0.81158(3) 0.02986(17) Uani 1.000000 .
 C16 C 0.0782(4) 0.6616(5) 0.6500(3) 0.0209(13) Uani 1.000000 .
 H16 H 0.031(4) 0.739(4) 0.677(2) 0.047(15) Uani 1.000000 .
 C17 C 0.0887(4) 0.6639(5) 0.5686(3) 0.0205(12) Uani 1.000000 .
 Br17 Br 0.00601(5) 0.80531(5) 0.50271(3) 0.02801(16) Uani 1.000000 .
 C18 C 0.1567(4) 0.5676(5) 0.5338(3) 0.0177(12) Uani 1.000000 .
 N19 N 0.1643(4) 0.5693(4) 0.4521(2) 0.0212(11) Uani 1.000000 .
 H19 H 0.124(3) 0.652(5) 0.422(3) 0.044(16) Uani 1.000000 .
 C20 C 0.3274(5) 0.2780(6) 0.3652(3) 0.0238(14) Uani 1.000000 .
 H20a H 0.314(4) 0.160(5) 0.374(3) 0.073(19) Uani 1.000000 .
 H20b H 0.354(4) 0.296(5) 0.302(2) 0.046(15) Uani 1.000000 .
 C21 C 0.4082(5) 0.3463(6) 0.4336(4) 0.0253(14) Uani 1.000000 .
 H21a H 0.468(4) 0.412(7) 0.405(3) 0.08(2) Uani 1.000000 .
 H21b H 0.451(5) 0.268(5) 0.474(3) 0.09(2) Uani 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 1.05(5) . ?
 N1 C2 1.375(5) . ?
 N1 C10 1.464(5) . ?
 C2 C3 1.384(6) . ?
 C2 C7 1.418(6) . ?
 C3 Br3 1.893(5) . ?
 C3 C4 1.392(6) . ?
 C4 H4 1.06(4) . ?
 C4 C5 1.383(7) . ?
 C5 Br5 1.896(4) . ?
 C5 C6 1.385(6) . ?
 C6 H6 1.12(4) . ?
 C6 C7 1.378(6) . ?
 C7 C8 1.495(6) . ?
 C8 H8a 1.04(4) . ?
 C8 H8b 1.07(4) . ?
 C8 C9 1.527(7) . ?
 C9 H9 1.11(4) . ?
 C9 C10 1.532(6) . ?
 C9 C20 1.548(7) . ?
 C10 C11 1.542(6) . ?
 C10 N19 1.445(6) . ?
 C11 H11 1.20(3) . ?
 C11 C12 1.516(7) . ?
 C11 C21 1.541(7) . ?
 C12 H12a 1.13(6) . ?
 C12 H12b 1.16(5) . ?
 C12 C13 1.501(7) . ?
 C13 C14 1.391(6) . ?
 C13 C18 1.410(6) . ?
 C14 H14 1.14(4) . ?
 C14 C15 1.400(6) . ?
 C15 Br15 1.895(4) . ?
 C15 C16 1.390(6) . ?
 C16 H16 1.05(4) . ?
 C16 C17 1.380(6) . ?
 C17 Br17 1.889(4) . ?
 C17 C18 1.396(6) . ?
 C18 N19 1.377(5) . ?
 N19 H19 0.99(4) . ?
 C20 H20a 1.07(5) . ?
 C20 H20b 1.17(4) . ?
 C20 C21 1.546(8) . ?
 C21 H21a 1.11(5) . ?
 C21 H21b 1.07(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
 C2 N1 H1 111(3) . . ?
 C10 N1 H1 120(3) . . ?
 C10 N1 C2 125.8(4) . . ?
 C3 C2 N1 122.3(4) . . ?
 C7 C2 N1 119.4(4) . . ?
 C7 C2 C3 118.3(4) . . ?
 Br3 C3 C2 120.2(4) . . ?
 C4 C3 C2 122.2(4) . . ?
 C4 C3 Br3 117.6(4) . . ?
 H4 C4 C3 122(3) . . ?
 C5 C4 C3 118.2(4) . . ?
 C5 C4 H4 119(3) . . ?
 Br5 C5 C4 118.9(4) . . ?
 C6 C5 C4 121.1(5) . . ?
 C6 C5 Br5 120.0(4) . . ?
 H6 C6 C5 118(2) . . ?
 C7 C6 C5 120.5(5) . . ?
 C7 C6 H6 121(2) . . ?
 C6 C7 C2 119.6(4) . . ?
 C8 C7 C2 117.0(4) . . ?
 C8 C7 C6 123.3(4) . . ?
 H8a C8 C7 113(2) . . ?
 H8b C8 C7 112(3) . . ?
 H8b C8 H8a 106(4) . . ?
 C9 C8 C7 109.6(4) . . ?
 C9 C8 H8a 104(3) . . ?
 C9 C8 H8b 112(2) . . ?
 H9 C9 C8 109(2) . . ?
 C10 C9 C8 111.5(4) . . ?
 C10 C9 H9 110(2) . . ?
 C20 C9 C8 115.5(4) . . ?
 C20 C9 H9 106(3) . . ?
 C20 C9 C10 104.8(4) . . ?
 C9 C10 N1 109.3(4) . . ?
 C11 C10 N1 109.1(4) . . ?
 C11 C10 C9 103.7(4) . . ?
 N19 C10 N1 108.7(4) . . ?
 N19 C10 C9 113.5(4) . . ?
 N19 C10 C11 112.3(4) . . ?
 H11 C11 C10 112.2(16) . . ?
 C12 C11 C10 110.0(5) . . ?
 C12 C11 H11 105.2(15) . . ?
 C21 C11 C10 102.9(4) . . ?
 C21 C11 H11 112.7(16) . . ?
 C21 C11 C12 114.0(4) . . ?
 H12a C12 C11 106(3) . . ?
 H12b C12 C11 109(3) . . ?
 H12b C12 H12a 102(3) . . ?
 C13 C12 C11 111.0(4) . . ?
 C13 C12 H12a 115(3) . . ?
 C13 C12 H12b 113(2) . . ?
 C14 C13 C12 121.9(4) . . ?
 C18 C13 C12 117.0(4) . . ?
 C18 C13 C14 121.0(4) . . ?
 H14 C14 C13 122(2) . . ?
 C15 C14 C13 119.2(4) . . ?
 C15 C14 H14 119(2) . . ?
 Br15 C15 C14 119.4(3) . . ?
 C16 C15 C14 121.1(4) . . ?
 C16 C15 Br15 119.5(3) . . ?
 H16 C16 C15 119(2) . . ?
 C17 C16 C15 118.2(4) . . ?
 C17 C16 H16 123(2) . . ?
 Br17 C17 C16 117.3(4) . . ?
 C18 C17 C16 123.2(4) . . ?
 C18 C17 Br17 119.4(3) . . ?
 C17 C18 C13 117.2(4) . . ?
 N19 C18 C13 120.5(4) . . ?
 N19 C18 C17 122.3(4) . . ?
 C18 N19 C10 123.7(4) . . ?
 H19 N19 C10 118(2) . . ?
 H19 N19 C18 114(3) . . ?
 H20a C20 C9 110(3) . . ?
 H20b C20 C9 107(2) . . ?
 H20b C20 H20a 109(3) . . ?
 C21 C20 C9 106.7(4) . . ?
 C21 C20 H20a 112(3) . . ?
 C21 C20 H20b 112(2) . . ?
 C20 C21 C11 105.3(5) . . ?
 H21a C21 C11 112(3) . . ?
 H21a C21 C20 109(3) . . ?
 H21b C21 C11 108(3) . . ?
 H21b C21 C20 116(3) . . ?
 H21b C21 H21a 107(4) . . ?

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 -0.5(5) . . . . ?
 N1 C2 C3 C4 -179.8(5) . . . . ?
 N1 C2 C7 C6 -179.0(4) . . . . ?
 N1 C2 C7 C8 -0.1(5) . . . . ?
 N1 C10 C9 C8 -43.2(4) . . . . ?
 N1 C10 C9 C20 82.4(4) . . . . ?
 N1 C10 C11 C12 163.0(4) . . . . ?
 N1 C10 C11 C21 -75.2(4) . . . . ?
 N1 C10 N19 C18 -126.1(4) . . . . ?
 C2 C3 C4 C5 -0.4(6) . . . . ?
 C2 C7 C6 C5 -2.0(6) . . . . ?
 C2 C7 C8 C9 -37.9(5) . . . . ?
 C3 C4 C5 Br5 -178.2(4) . . . . ?
 C3 C4 C5 C6 1.2(6) . . . . ?
 C4 C5 C6 C7 -0.0(6) . . . . ?
 C5 C6 C7 C8 179.3(5) . . . . ?
 C6 C7 C8 C9 140.9(5) . . . . ?
 C7 C8 C9 C10 60.3(5) . . . . ?
 C7 C8 C9 C20 -59.2(5) . . . . ?
 C8 C9 C10 C11 -159.5(4) . . . . ?
 C8 C9 C10 N19 78.3(5) . . . . ?
 C8 C9 C20 C21 136.7(5) . . . . ?
 C9 C10 C11 C12 -80.6(4) . . . . ?
 C9 C10 C11 C21 41.2(4) . . . . ?
 C9 C10 N19 C18 112.0(4) . . . . ?
 C9 C20 C21 C11 11.8(5) . . . . ?
 C10 C11 C12 C13 -57.3(4) . . . . ?
 C10 C11 C21 C20 -32.5(4) . . . . ?
 C10 N19 C18 C13 -18.6(5) . . . . ?
 C10 N19 C18 C17 161.7(4) . . . . ?
 C11 C12 C13 C14 -142.8(4) . . . . ?
 C11 C12 C13 C18 35.9(6) . . . . ?
 C12 C13 C14 C15 179.3(5) . . . . ?
 C12 C13 C18 C17 -178.2(5) . . . . ?
 C12 C13 C18 N19 2.1(5) . . . . ?
 C13 C14 C15 Br15 178.7(4) . . . . ?
 C13 C14 C15 C16 -1.1(6) . . . . ?
 C13 C18 C17 C16 -1.3(5) . . . . ?
 C13 C18 C17 Br17 178.8(3) . . . . ?
 C14 C15 C16 C17 0.4(5) . . . . ?
 C15 C16 C17 Br17 -179.2(4) . . . . ?
 C15 C16 C17 C18 0.9(6) . . . . ?
 C16 C17 C18 N19 178.5(5) . . . . ?


_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  1.061
_oxdiff_exptl_absorpt_empirical_full_min  0.939
