data_AB1608b
_audit_creation_date               2024-12-19
_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 H14 Br4 N2'
_chemical_formula_sum              'C17 H14 Br4 N2'
_chemical_formula_weight           565.928
_chemical_oxdiff_formula           'C17 H14 Br4 N2'
_chemical_oxdiff_usercomment       JAT936DA1
loop_
  _atom_type_symbol
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
  _atom_type_scat_dispersion_source
 Br -0.66955 1.28295 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
 C 0.01788 0.00908 '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 0.03110 0.01806 '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                     8.7964(3)
_cell_length_b                     12.5727(4)
_cell_length_c                     15.8234(5)
_cell_angle_alpha                  90
_cell_angle_beta                   100.818(3)
_cell_angle_gamma                  90
_cell_volume                       1718.88(10)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      2390
_cell_measurement_temperature      173.1(3)
_cell_measurement_theta_max        73.1520
_cell_measurement_theta_min        4.5200
_exptl_absorpt_coefficient_mu      11.422
_exptl_absorpt_correction_T_max    0.533
_exptl_absorpt_correction_T_min    0.257
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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      2.187
_exptl_crystal_description         tablets
_exptl_crystal_F_000               1071.194
_exptl_crystal_preparation         ?
_exptl_crystal_size_max            0.244
_exptl_crystal_size_mid            0.0938
_exptl_crystal_size_min            0.0754
_diffrn_reflns_av_R_equivalents    0.0295
_diffrn_reflns_av_unetI/netI       0.0437
_diffrn_reflns_Laue_measured_fraction_full  0.9865
_diffrn_reflns_Laue_measured_fraction_max  0.9564
_diffrn_reflns_limit_h_max         9
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         9
_diffrn_reflns_limit_k_min         -15
_diffrn_reflns_limit_l_max         17
_diffrn_reflns_limit_l_min         -19
_diffrn_reflns_number              5495
_diffrn_reflns_point_group_measured_fraction_full  0.9865
_diffrn_reflns_point_group_measured_fraction_max  0.9564
_diffrn_reflns_theta_full          67.6840
_diffrn_reflns_theta_max           73.81
_diffrn_reflns_theta_min           4.52
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        173.1(3)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   10.4115
_diffrn_detector_type              Atlas
_diffrn_measured_fraction_theta_full  0.9865
_diffrn_measured_fraction_theta_max  0.9564
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   27.00  113.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6068   38.0000  -60.0000 86

#__ type_ start__ end____ width___ exp.time_
  2 omega   81.00  164.00   1.0000    1.4200
omega____ theta____ kappa____ phi______ frames
    -      106.3763   30.0000 -150.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega   33.00   76.00   1.0000    1.4200
omega____ theta____ kappa____ phi______ frames
    -      106.3763  -45.0000 -180.0000 43

#__ type_ start__ end____ width___ exp.time_
  4 omega   31.00   62.00   1.0000    1.4200
omega____ theta____ kappa____ phi______ frames
    -      106.3763  -30.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
  5 omega   38.00   64.00   1.0000    1.4200
omega____ theta____ kappa____ phi______ frames
    -      106.3763  -45.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   29.00  109.00   1.0000    1.4200
omega____ theta____ kappa____ phi______ frames
    -      106.3763  -95.0000  -60.0000 80

#__ type_ start__ end____ width___ exp.time_
  7 omega   74.00  159.00   1.0000    1.4200
omega____ theta____ kappa____ phi______ frames
    -      106.3763  -15.0000  150.0000 85

#__ type_ start__ end____ width___ exp.time_
  8 omega   16.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6068   57.0000 -150.0000 80
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Xcalibur, Atlas, Ultra'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_UB_11        -0.0167230000
_diffrn_orient_matrix_UB_12        0.0009870000
_diffrn_orient_matrix_UB_13        -0.0986617000
_diffrn_orient_matrix_UB_21        0.1740493000
_diffrn_orient_matrix_UB_22        0.0240178000
_diffrn_orient_matrix_UB_23        0.0093158000
_diffrn_orient_matrix_UB_31        0.0347468000
_diffrn_orient_matrix_UB_32        -0.1201839000
_diffrn_orient_matrix_UB_33        0.0010762000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'sealed X-ray tube'
_diffrn_source_type                'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage           0.0
_reflns_limit_h_max                10
_reflns_limit_h_min                -10
_reflns_limit_k_max                15
_reflns_limit_k_min                0
_reflns_limit_l_max                19
_reflns_limit_l_min                0
_reflns_number_gt                  2760
_reflns_number_total               3310
_reflns_threshold_expression       I>=2u(I)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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           0.6879
_refine_diff_density_min           -0.7134
_refine_diff_density_rms           0.1618
_refine_ls_d_res_high              0.8027
_refine_ls_d_res_low               9.7749
_refine_ls_extinction_coef         0.00015(2)
_refine_ls_extinction_expression   Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref     1.1006
_refine_ls_hydrogen_treatment      refall
_refine_ls_matrix_type             full
_refine_ls_number_constraints      0
_refine_ls_number_parameters       335
_refine_ls_number_reflns           3310
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0452
_refine_ls_R_factor_gt             0.0338
_refine_ls_restrained_S_all        1.1006
_refine_ls_shift/su_max            0.0008
_refine_ls_shift/su_mean           0.0001
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0214P)²+2.3280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0716
_refine_ls_wR_factor_ref           0.0777
_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:           2024-12-19_08-22-32
;
_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 0.4779(5) 0.3508(3) 0.3644(2) 0.0278(9) Uani 1.000000 .
 H1 H 0.372(10) 0.388(5) 0.377(8) 0.17(7) Uani 1.000000 .
 C2 C 0.6035(5) 0.4184(4) 0.3718(3) 0.0245(10) Uani 1.000000 .
 C3 C 0.5869(5) 0.5283(4) 0.3883(3) 0.0238(10) Uani 1.000000 .
 Br3 Br 0.38904(6) 0.57749(4) 0.40173(3) 0.02754(13) Uani 1.000000 .
 C4 C 0.7067(6) 0.5994(5) 0.3950(3) 0.0275(10) Uani 1.000000 .
 H4 H 0.696(4) 0.685(4) 0.410(3) 0.028(16) Uani 1.000000 .
 C5 C 0.8509(6) 0.5619(4) 0.3840(3) 0.0310(11) Uani 1.000000 .
 Br5 Br 1.01395(7) 0.66031(5) 0.38713(5) 0.04443(17) Uani 1.000000 .
 C6 C 0.8714(6) 0.4548(4) 0.3663(3) 0.0298(11) Uani 1.000000 .
 H6 H 0.977(5) 0.433(4) 0.358(4) 0.042(17) Uani 1.000000 .
 C7 C 0.7497(6) 0.3831(4) 0.3601(3) 0.0269(10) Uani 1.000000 .
 C8 C 0.7725(6) 0.2661(4) 0.3415(3) 0.0320(12) Uani 1.000000 .
 H8a H 0.872(7) 0.261(3) 0.301(4) 0.043(18) Uani 1.000000 .
 H8b H 0.837(6) 0.211(4) 0.409(3) 0.023(15) Uani 1.000000 .
 C9 C 0.6188(7) 0.2134(5) 0.3047(3) 0.0312(12) Uani 1.000000 .
 H9a H 0.584(6) 0.243(5) 0.244(5) 0.054(19) Uani 1.000000 .
 H9b H 0.628(8) 0.126(4) 0.295(4) 0.06(2) Uani 1.000000 .
 C10 C 0.4970(6) 0.2346(4) 0.3592(3) 0.0268(10) Uani 1.000000 .
 C11 C 0.3402(7) 0.1873(5) 0.3196(3) 0.0303(11) Uani 1.000000 .
 H11a H 0.291(6) 0.237(4) 0.255(3) 0.023(14) Uani 1.000000 .
 H11b H 0.346(6) 0.105(6) 0.305(3) 0.045(18) Uani 1.000000 .
 C12 C 0.2233(7) 0.1978(6) 0.3796(4) 0.0316(13) Uani 1.000000 .
 H12a H 0.208(7) 0.280(6) 0.382(3) 0.06(2) Uani 1.000000 .
 H12b H 0.120(12) 0.163(6) 0.355(4) 0.10(3) Uani 1.000000 .
 C13 C 0.2860(5) 0.1580(4) 0.4682(3) 0.0262(10) Uani 1.000000 .
 C14 C 0.1882(6) 0.1218(4) 0.5228(3) 0.0258(10) Uani 1.000000 .
 H14 H 0.066(7) 0.120(5) 0.502(4) 0.055(19) Uani 1.000000 .
 C15 C 0.2502(5) 0.0878(4) 0.6061(3) 0.0266(10) Uani 1.000000 .
 Br15 Br 0.11749(6) 0.04068(5) 0.67949(4) 0.03706(15) Uani 1.000000 .
 C16 C 0.4087(5) 0.0875(4) 0.6347(3) 0.0239(10) Uani 1.000000 .
 H16 H 0.462(6) 0.059(3) 0.698(4) 0.030(15) Uani 1.000000 .
 C17 C 0.5063(5) 0.1204(4) 0.5810(3) 0.0217(9) Uani 1.000000 .
 Br17 Br 0.72244(6) 0.11359(4) 0.61966(3) 0.02750(13) Uani 1.000000 .
 C18 C 0.4489(5) 0.1557(4) 0.4967(3) 0.0237(9) Uani 1.000000 .
 N19 N 0.5477(5) 0.1858(4) 0.4440(3) 0.0284(9) Uani 1.000000 .
 H19 H 0.636(6) 0.200(6) 0.465(6) 0.10(3) 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 1.10(5) . ?
 N1 C2 1.382(6) . ?
 N1 C10 1.474(6) . ?
 C2 C3 1.420(7) . ?
 C2 C7 1.404(7) . ?
 C3 Br3 1.896(5) . ?
 C3 C4 1.371(7) . ?
 C4 H4 1.11(5) . ?
 C4 C5 1.394(7) . ?
 C5 Br5 1.888(5) . ?
 C5 C6 1.393(7) . ?
 C6 H6 1.00(5) . ?
 C6 C7 1.389(7) . ?
 C7 C8 1.521(7) . ?
 C8 H8a 1.18(7) . ?
 C8 H8b 1.31(5) . ?
 C8 C9 1.520(8) . ?
 C9 H9a 1.02(7) . ?
 C9 H9b 1.11(5) . ?
 C9 C10 1.520(7) . ?
 C10 C11 1.525(7) . ?
 C10 N19 1.467(6) . ?
 C11 H11a 1.21(5) . ?
 C11 H11b 1.06(7) . ?
 C11 C12 1.529(9) . ?
 C12 H12a 1.05(7) . ?
 C12 H12b 1.02(10) . ?
 C12 C13 1.494(7) . ?
 C13 C14 1.405(7) . ?
 C13 C18 1.419(6) . ?
 C14 H14 1.06(6) . ?
 C14 C15 1.396(6) . ?
 C15 Br15 1.889(5) . ?
 C15 C16 1.382(6) . ?
 C16 H16 1.08(5) . ?
 C16 C17 1.379(6) . ?
 C17 Br17 1.887(4) . ?
 C17 C18 1.407(6) . ?
 C18 N19 1.366(6) . ?
 N19 H19 0.81(6) . ?

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 114(4) . . ?
 C10 N1 H1 123(3) . . ?
 C10 N1 C2 121.1(4) . . ?
 C3 C2 N1 120.4(4) . . ?
 C7 C2 N1 122.2(4) . . ?
 C7 C2 C3 117.4(4) . . ?
 Br3 C3 C2 117.8(4) . . ?
 C4 C3 C2 123.0(4) . . ?
 C4 C3 Br3 119.2(4) . . ?
 H4 C4 C3 123.8(19) . . ?
 C5 C4 C3 118.3(5) . . ?
 C5 C4 H4 117.9(19) . . ?
 Br5 C5 C4 118.7(4) . . ?
 C6 C5 C4 120.5(5) . . ?
 C6 C5 Br5 120.8(4) . . ?
 H6 C6 C5 117(3) . . ?
 C7 C6 C5 120.9(5) . . ?
 C7 C6 H6 122(3) . . ?
 C6 C7 C2 119.9(5) . . ?
 C8 C7 C2 119.2(5) . . ?
 C8 C7 C6 120.9(5) . . ?
 H8a C8 C7 107(2) . . ?
 H8b C8 C7 114(2) . . ?
 H8b C8 H8a 99(3) . . ?
 C9 C8 C7 110.8(4) . . ?
 C9 C8 H8a 117(3) . . ?
 C9 C8 H8b 107(3) . . ?
 H9a C9 C8 107(3) . . ?
 H9b C9 C8 114(4) . . ?
 H9b C9 H9a 104(5) . . ?
 C10 C9 C8 112.2(4) . . ?
 C10 C9 H9a 110(3) . . ?
 C10 C9 H9b 109(3) . . ?
 C9 C10 N1 107.8(4) . . ?
 C11 C10 N1 107.8(4) . . ?
 C11 C10 C9 112.2(4) . . ?
 N19 C10 N1 112.5(4) . . ?
 N19 C10 C9 108.7(4) . . ?
 N19 C10 C11 108.0(4) . . ?
 H11a C11 C10 107(2) . . ?
 H11b C11 C10 113(3) . . ?
 H11b C11 H11a 110(4) . . ?
 C12 C11 C10 111.9(4) . . ?
 C12 C11 H11a 108(2) . . ?
 C12 C11 H11b 107(3) . . ?
 H12a C12 C11 102(4) . . ?
 H12b C12 C11 113(4) . . ?
 H12b C12 H12a 109(5) . . ?
 C13 C12 C11 112.4(5) . . ?
 C13 C12 H12a 109(3) . . ?
 C13 C12 H12b 111(4) . . ?
 C14 C13 C12 121.7(5) . . ?
 C18 C13 C12 118.5(4) . . ?
 C18 C13 C14 119.8(4) . . ?
 H14 C14 C13 121(3) . . ?
 C15 C14 C13 120.3(5) . . ?
 C15 C14 H14 118(3) . . ?
 Br15 C15 C14 119.9(4) . . ?
 C16 C15 C14 120.1(4) . . ?
 C16 C15 Br15 120.0(4) . . ?
 H16 C16 C15 123(3) . . ?
 C17 C16 C15 120.2(4) . . ?
 C17 C16 H16 117(3) . . ?
 Br17 C17 C16 119.5(3) . . ?
 C18 C17 C16 121.6(4) . . ?
 C18 C17 Br17 118.8(3) . . ?
 C17 C18 C13 118.0(4) . . ?
 N19 C18 C13 121.4(4) . . ?
 N19 C18 C17 120.7(4) . . ?
 C18 N19 C10 123.7(4) . . ?
 H19 N19 C10 113(6) . . ?
 H19 N19 C18 119(6) . . ?

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 1.1(4) . . . . ?
 N1 C2 C3 C4 -179.0(4) . . . . ?
 N1 C2 C7 C6 178.6(4) . . . . ?
 N1 C2 C7 C8 -2.0(5) . . . . ?
 N1 C10 C9 C8 58.2(4) . . . . ?
 N1 C10 C11 C12 -68.0(5) . . . . ?
 N1 C10 N19 C18 85.2(5) . . . . ?
 C2 C3 C4 C5 0.7(5) . . . . ?
 C2 C7 C6 C5 -0.1(5) . . . . ?
 C2 C7 C8 C9 22.1(5) . . . . ?
 C3 C4 C5 Br5 176.8(3) . . . . ?
 C3 C4 C5 C6 0.2(5) . . . . ?
 C4 C5 C6 C7 -0.6(6) . . . . ?
 C5 C6 C7 C8 -179.5(5) . . . . ?
 C6 C7 C8 C9 -158.5(5) . . . . ?
 C7 C8 C9 C10 -50.9(5) . . . . ?
 C8 C9 C10 C11 176.6(5) . . . . ?
 C8 C9 C10 N19 -64.0(5) . . . . ?
 C9 C10 C11 C12 173.5(5) . . . . ?
 C9 C10 N19 C18 -155.5(4) . . . . ?
 C10 C11 C12 C13 -50.7(5) . . . . ?
 C10 N19 C18 C13 7.8(6) . . . . ?
 C10 N19 C18 C17 -172.8(5) . . . . ?
 C11 C12 C13 C14 -155.2(5) . . . . ?
 C11 C12 C13 C18 24.0(6) . . . . ?
 C12 C13 C14 C15 -178.3(5) . . . . ?
 C12 C13 C18 C17 178.5(5) . . . . ?
 C12 C13 C18 N19 -2.1(6) . . . . ?
 C13 C14 C15 Br15 179.3(4) . . . . ?
 C13 C14 C15 C16 -1.3(6) . . . . ?
 C13 C18 C17 C16 0.8(5) . . . . ?
 C13 C18 C17 Br17 178.6(3) . . . . ?
 C14 C15 C16 C17 -0.3(6) . . . . ?
 C15 C16 C17 Br17 -177.3(4) . . . . ?
 C15 C16 C17 C18 0.5(6) . . . . ?
 C16 C17 C18 N19 -178.6(5) . . . . ?


loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
  _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 0 1 0.0377 -0.0000 -0.0000 1.0000 -0.0987 0.0093 0.0011
 0 0 -1 0.0377 0.0000 0.0000 -1.0000 0.0987 -0.0093 -0.0011
 1 0 0 0.0375 1.0000 0.0000 0.0000 -0.0167 0.1740 0.0347
 -1 0 0 0.0405 -1.0000 -0.0000 -0.0000 0.0167 -0.1740 -0.0347
 0 1 0 0.1245 0.0000 1.0000 -0.0000 0.0010 0.0240 -0.1202
 0 -1 0 0.1195 -0.0000 -1.0000 0.0000 -0.0010 -0.0240 0.1202
 -2 -5 -1 0.0914 -2.0000 -5.0000 -1.0000 0.1272 -0.4775 0.5303

_olex2_submission_special_instructions  'No special instructions were received'
