data_AB1609
_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           'C17 H16 Br2 N2'
_chemical_formula_sum              'C17 H16 Br2 N2'
_chemical_formula_weight           408.137
_chemical_oxdiff_formula           'C17 H16 Br2 N2'
_chemical_oxdiff_usercomment       ML017_PB1(B)
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                     8.2840(6)
_cell_length_b                     10.2385(6)
_cell_length_c                     10.3631(8)
_cell_angle_alpha                  68.118(6)
_cell_angle_beta                   71.449(7)
_cell_angle_gamma                  87.541(6)
_cell_volume                       770.38(11)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      1756
_cell_measurement_temperature      173.00(10)
_cell_measurement_theta_max        27.6090
_cell_measurement_theta_min        2.8200
_exptl_absorpt_coefficient_mu      5.255
_exptl_absorpt_correction_T_max    0.472
_exptl_absorpt_correction_T_min    0.274
_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      1.759
_exptl_crystal_description         block
_exptl_crystal_F_000               402.953
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 0 -1 -1 0.0649
 0 1 1 0.1299
 1 0 1 0.1202
 -5 -3 -4 0.1158
 0 1 0 0.1279
 1 0 2 0.1115
 1 1 2 0.1250
 1 1 0 0.2161
 -4 -5 2 0.1623
 0 0 -1 0.1405
 -1 1 1 0.1803

_exptl_crystal_size_max            0.384
_exptl_crystal_size_mid            0.346
_exptl_crystal_size_min            0.195
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
 -0.0000 -1.0000 -1.0000 -0.0428 -0.0455 -0.0580
 0.0000 1.0000 1.0000 0.0428 0.0455 0.0580
 1.0000 -0.0000 1.0000 0.0944 -0.0249 -0.0131
 -5.0000 -3.0000 -4.0000 -0.4378 -0.1295 0.1306
 -0.0000 1.0000 0.0000 0.0022 0.0749 -0.0018
 1.0000 -0.0000 2.0000 0.1350 -0.0543 0.0467
 1.0000 1.0000 2.0000 0.1372 0.0206 0.0449
 1.0000 1.0000 0.0000 0.0559 0.0793 -0.0747
 -4.0000 -5.0000 2.0000 -0.1447 -0.4510 0.4201
 -0.0000 0.0000 -1.0000 -0.0406 0.0294 -0.0598
 -1.0000 1.0000 1.0000 -0.0109 0.0411 0.1309

_diffrn_reflns_av_R_equivalents    0.0222
_diffrn_reflns_av_unetI/netI       0.0468
_diffrn_reflns_Laue_measured_fraction_full  0.9860
_diffrn_reflns_Laue_measured_fraction_max  0.8174
_diffrn_reflns_limit_h_max         8
_diffrn_reflns_limit_h_min         -9
_diffrn_reflns_limit_k_max         12
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         9
_diffrn_reflns_limit_l_min         -13
_diffrn_reflns_number              4432
_diffrn_reflns_point_group_measured_fraction_full  0.9860
_diffrn_reflns_point_group_measured_fraction_max  0.8174
_diffrn_reflns_theta_full          25.2417
_diffrn_reflns_theta_max           27.93
_diffrn_reflns_theta_min           2.45
_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  0.9860
_diffrn_measured_fraction_theta_max  0.8174
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -40.00  52.00   1.00    1.00    --  -13.18  77.00-180.00   92
  2  ω    -79.00  11.00   1.00    1.00    --  -13.18 -77.00  60.00   90
  3  ω     -2.00  80.00   1.00    1.00    --   14.27  57.00 -30.00   82
;
_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        0.0537309000
_diffrn_orient_matrix_UB_12        0.0022153000
_diffrn_orient_matrix_UB_13        0.0406258000
_diffrn_orient_matrix_UB_21        0.0044620000
_diffrn_orient_matrix_UB_22        0.0748801000
_diffrn_orient_matrix_UB_23        -0.0293617000
_diffrn_orient_matrix_UB_31        -0.0728752000
_diffrn_orient_matrix_UB_32        -0.0018005000
_diffrn_orient_matrix_UB_33        0.0597865000
_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                9
_reflns_limit_h_min                -9
_reflns_limit_k_max                13
_reflns_limit_k_min                -11
_reflns_limit_l_max                13
_reflns_limit_l_min                0
_reflns_number_gt                  2410
_reflns_number_total               3026
_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           0.4522
_refine_diff_density_min           -0.4743
_refine_diff_density_rms           0.1187
_refine_ls_d_res_high              0.7586
_refine_ls_d_res_low               8.3190
_refine_ls_extinction_coef         0.0098(5)
_refine_ls_extinction_expression   Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref     0.9670
_refine_ls_hydrogen_treatment      refall
_refine_ls_matrix_type             full
_refine_ls_number_constraints      0
_refine_ls_number_parameters       335
_refine_ls_number_reflns           3026
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0420
_refine_ls_R_factor_gt             0.0268
_refine_ls_restrained_S_all        0.9670
_refine_ls_shift/su_max            -0.0004
_refine_ls_shift/su_mean           0.0001
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0360
_refine_ls_wR_factor_ref           0.0401
_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_10-14-35
;
_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 0.8964(3) 0.3156(2) 0.7093(2) 0.0277(5) Uani 1.000000 .
 H1 H 0.920(3) 0.301(3) 0.801(2) 0.038(8) Uani 1.000000 .
 C2 C 1.0052(3) 0.2565(2) 0.6167(2) 0.0214(6) Uani 1.000000 .
 C3 C 1.1623(3) 0.2164(3) 0.6358(3) 0.0255(6) Uani 1.000000 .
 H3 H 1.191(3) 0.227(3) 0.727(2) 0.044(8) Uani 1.000000 .
 C4 C 1.2796(3) 0.1670(3) 0.5391(3) 0.0274(6) Uani 1.000000 .
 H4 H 1.402(3) 0.139(2) 0.550(3) 0.051(8) Uani 1.000000 .
 C5 C 1.2389(3) 0.1584(2) 0.4228(2) 0.0270(6) Uani 1.000000 .
 Br5 Br 1.40651(3) 0.10705(3) 0.27976(3) 0.03660(10) Uani 1.000000 .
 C6 C 1.0827(3) 0.1938(3) 0.4038(3) 0.0267(6) Uani 1.000000 .
 H6 H 1.049(3) 0.183(3) 0.312(2) 0.047(8) Uani 1.000000 .
 C7 C 0.9639(3) 0.2434(2) 0.5012(2) 0.0229(6) Uani 1.000000 .
 C8 C 0.7945(4) 0.2862(3) 0.4812(3) 0.0307(7) Uani 1.000000 .
 H8a H 0.804(3) 0.325(3) 0.360(3) 0.050(9) Uani 1.000000 .
 H8b H 0.704(3) 0.198(3) 0.533(3) 0.052(9) Uani 1.000000 .
 C9 C 0.7246(4) 0.3936(3) 0.5500(3) 0.0288(7) Uani 1.000000 .
 H9a H 0.804(3) 0.502(3) 0.485(2) 0.066(10) Uani 1.000000 .
 H9b H 0.595(4) 0.411(3) 0.550(2) 0.058(10) Uani 1.000000 .
 C10 C 0.7239(3) 0.3442(2) 0.7094(2) 0.0232(6) Uani 1.000000 .
 C11 C 0.6683(4) 0.4571(3) 0.7745(4) 0.0314(7) Uani 1.000000 .
 H11a H 0.687(3) 0.420(3) 0.883(3) 0.054(9) Uani 1.000000 .
 H11b H 0.755(4) 0.553(3) 0.705(3) 0.062(9) Uani 1.000000 .
 C12 C 0.4822(4) 0.4854(3) 0.7922(3) 0.0303(7) Uani 1.000000 .
 H12a H 0.443(3) 0.553(2) 0.856(2) 0.046(8) Uani 1.000000 .
 H12b H 0.465(3) 0.549(2) 0.682(3) 0.056(9) Uani 1.000000 .
 C13 C 0.3678(3) 0.3493(2) 0.8710(2) 0.0233(6) Uani 1.000000 .
 C14 C 0.1942(3) 0.3490(3) 0.9441(2) 0.0248(6) Uani 1.000000 .
 H14 H 0.142(3) 0.450(2) 0.946(2) 0.048(8) Uani 1.000000 .
 C15 C 0.0912(3) 0.2223(3) 1.0172(2) 0.0238(6) Uani 1.000000 .
 Br15 Br -0.14631(3) 0.22321(3) 1.11317(2) 0.03184(10) Uani 1.000000 .
 C16 C 0.1578(3) 0.0948(3) 1.0203(3) 0.0240(6) Uani 1.000000 .
 H16 H 0.080(3) -0.004(2) 1.081(2) 0.050(8) Uani 1.000000 .
 C17 C 0.3297(3) 0.0950(3) 0.9458(2) 0.0222(6) Uani 1.000000 .
 H17 H 0.382(3) -0.008(2) 0.949(3) 0.051(8) Uani 1.000000 .
 C18 C 0.4371(3) 0.2213(2) 0.8713(2) 0.0196(5) Uani 1.000000 .
 N19 N 0.6096(3) 0.2163(2) 0.8056(2) 0.0256(5) Uani 1.000000 .
 H19 H 0.642(3) 0.125(3) 0.786(3) 0.037(8) 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 0.99(2) . ?
 N1 C2 1.391(3) . ?
 N1 C10 1.446(3) . ?
 C2 C3 1.399(3) . ?
 C2 C7 1.397(3) . ?
 C3 H3 1.09(2) . ?
 C3 C4 1.386(3) . ?
 C4 H4 1.07(2) . ?
 C4 C5 1.384(3) . ?
 C5 Br5 1.900(2) . ?
 C5 C6 1.383(3) . ?
 C6 H6 1.11(2) . ?
 C6 C7 1.397(3) . ?
 C7 C8 1.507(3) . ?
 C8 H8a 1.14(2) . ?
 C8 H8b 1.05(2) . ?
 C8 C9 1.523(4) . ?
 C9 H9a 1.16(3) . ?
 C9 H9b 1.08(3) . ?
 C9 C10 1.535(3) . ?
 C10 C11 1.530(4) . ?
 C10 N19 1.462(3) . ?
 C11 H11a 1.10(2) . ?
 C11 H11b 1.10(3) . ?
 C11 C12 1.522(4) . ?
 C12 H12a 1.09(2) . ?
 C12 H12b 1.14(2) . ?
 C12 C13 1.510(3) . ?
 C13 C14 1.396(3) . ?
 C13 C18 1.407(3) . ?
 C14 H14 1.113(19) . ?
 C14 C15 1.391(3) . ?
 C15 Br15 1.903(2) . ?
 C15 C16 1.389(3) . ?
 C16 H16 1.08(2) . ?
 C16 C17 1.387(3) . ?
 C17 H17 1.11(2) . ?
 C17 C18 1.406(3) . ?
 C18 N19 1.382(3) . ?
 N19 H19 1.04(2) . ?

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 116.1(15) . . ?
 C10 N1 H1 116.7(15) . . ?
 C10 N1 C2 122.7(2) . . ?
 C3 C2 N1 119.0(2) . . ?
 C7 C2 N1 121.1(2) . . ?
 C7 C2 C3 119.8(2) . . ?
 H3 C3 C2 118.5(11) . . ?
 C4 C3 C2 120.7(2) . . ?
 C4 C3 H3 120.8(12) . . ?
 H4 C4 C3 121.7(14) . . ?
 C5 C4 C3 118.8(2) . . ?
 C5 C4 H4 119.5(14) . . ?
 Br5 C5 C4 119.12(19) . . ?
 C6 C5 C4 121.5(2) . . ?
 C6 C5 Br5 119.23(19) . . ?
 H6 C6 C5 121.2(13) . . ?
 C7 C6 C5 119.8(2) . . ?
 C7 C6 H6 118.9(13) . . ?
 C6 C7 C2 119.2(2) . . ?
 C8 C7 C2 119.7(2) . . ?
 C8 C7 C6 121.1(2) . . ?
 H8a C8 C7 110.9(12) . . ?
 H8b C8 C7 110.4(13) . . ?
 H8b C8 H8a 104(2) . . ?
 C9 C8 C7 111.0(2) . . ?
 C9 C8 H8a 112.8(12) . . ?
 C9 C8 H8b 107.2(14) . . ?
 H9a C9 C8 111.9(14) . . ?
 H9b C9 C8 110.4(15) . . ?
 H9b C9 H9a 107.1(17) . . ?
 C10 C9 C8 111.9(2) . . ?
 C10 C9 H9a 107.4(15) . . ?
 C10 C9 H9b 107.9(12) . . ?
 C9 C10 N1 107.8(2) . . ?
 C11 C10 N1 108.1(2) . . ?
 C11 C10 C9 112.1(2) . . ?
 N19 C10 N1 109.11(18) . . ?
 N19 C10 C9 112.0(2) . . ?
 N19 C10 C11 107.6(2) . . ?
 H11a C11 C10 107.9(13) . . ?
 H11b C11 C10 108.6(14) . . ?
 H11b C11 H11a 106(2) . . ?
 C12 C11 C10 112.3(3) . . ?
 C12 C11 H11a 109.6(13) . . ?
 C12 C11 H11b 111.8(13) . . ?
 H12a C12 C11 109.2(14) . . ?
 H12b C12 C11 111.1(13) . . ?
 H12b C12 H12a 104.7(16) . . ?
 C13 C12 C11 111.0(2) . . ?
 C13 C12 H12a 109.0(13) . . ?
 C13 C12 H12b 111.5(13) . . ?
 C14 C13 C12 120.7(2) . . ?
 C18 C13 C12 119.7(2) . . ?
 C18 C13 C14 119.7(2) . . ?
 H14 C14 C13 118.9(12) . . ?
 C15 C14 C13 119.9(2) . . ?
 C15 C14 H14 121.2(12) . . ?
 Br15 C15 C14 119.63(18) . . ?
 C16 C15 C14 121.3(2) . . ?
 C16 C15 Br15 119.07(19) . . ?
 H16 C16 C15 121.5(13) . . ?
 C17 C16 C15 119.0(3) . . ?
 C17 C16 H16 119.5(13) . . ?
 H17 C17 C16 118.4(14) . . ?
 C18 C17 C16 121.0(2) . . ?
 C18 C17 H17 120.6(14) . . ?
 C17 C18 C13 119.2(2) . . ?
 N19 C18 C13 121.4(2) . . ?
 N19 C18 C17 119.3(2) . . ?
 C18 N19 C10 122.01(19) . . ?
 H19 N19 C10 117.2(15) . . ?
 H19 N19 C18 114.7(16) . . ?

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 C4 -175.2(2) . . . . ?
 N1 C2 C7 C6 175.0(2) . . . . ?
 N1 C2 C7 C8 -3.5(3) . . . . ?
 N1 C10 C9 C8 56.2(2) . . . . ?
 N1 C10 C11 C12 -174.8(2) . . . . ?
 N1 C10 N19 C18 155.29(19) . . . . ?
 C2 C3 C4 C5 0.2(3) . . . . ?
 C2 C7 C6 C5 0.0(3) . . . . ?
 C2 C7 C8 C9 24.1(2) . . . . ?
 C3 C4 C5 Br5 174.4(2) . . . . ?
 C3 C4 C5 C6 -1.9(3) . . . . ?
 C4 C5 C6 C7 1.8(3) . . . . ?
 C5 C6 C7 C8 178.5(2) . . . . ?
 C6 C7 C8 C9 -154.4(3) . . . . ?
 C7 C8 C9 C10 -50.9(3) . . . . ?
 C8 C9 C10 C11 175.1(3) . . . . ?
 C8 C9 C10 N19 -63.9(3) . . . . ?
 C9 C10 C11 C12 66.5(2) . . . . ?
 C9 C10 N19 C18 -85.4(2) . . . . ?
 C10 C11 C12 C13 50.1(3) . . . . ?
 C10 N19 C18 C13 -11.7(3) . . . . ?
 C10 N19 C18 C17 171.2(2) . . . . ?
 C11 C12 C13 C14 157.5(2) . . . . ?
 C11 C12 C13 C18 -22.1(3) . . . . ?
 C12 C13 C14 C15 -179.4(3) . . . . ?
 C12 C13 C18 C17 179.6(2) . . . . ?
 C12 C13 C18 N19 2.4(3) . . . . ?
 C13 C14 C15 Br15 -178.71(18) . . . . ?
 C13 C14 C15 C16 0.5(3) . . . . ?
 C13 C18 C17 C16 -0.9(3) . . . . ?
 C14 C15 C16 C17 -1.5(3) . . . . ?
 C15 C16 C17 C18 1.7(3) . . . . ?
 C16 C17 C18 N19 176.2(2) . . . . ?


_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  1.085
_oxdiff_exptl_absorpt_empirical_full_min  0.916
