data_20211028-jsq-ch3
_audit_creation_date               2021-10-29
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number       '2018/3'
_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           'C23 H17 Br N O3'
_chemical_formula_sum              'C23 H17 Br N O3'
_chemical_formula_weight           435.29
_chemical_absolute_configuration   ?
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C23 H17 N O3'
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'
 'O' 'O' 0.0106 0.0060 '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        'tetragonal'
_space_group_IT_number             92
_space_group_name_H-M_alt          'P 41 21 2'
_space_group_name_Hall             'P 4abw 2nw'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 '-y+1/2, x+1/2, z+1/4'
 'y+1/2, -x+1/2, z+3/4'
 '-x+1/2, y+1/2, -z+1/4'
 'x+1/2, -y+1/2, -z+3/4'
 'y, x, -z'
 '-y, -x, -z+1/2'

_cell_length_a                     10.5494(2)
_cell_length_b                     10.5494(2)
_cell_length_c                     36.4270(12)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       4054.0(2)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      4452
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        22.3360
_cell_measurement_theta_min        3.8890
_shelx_estimated_absorpt_T_max     0.697
_shelx_estimated_absorpt_T_min     0.607
_exptl_absorpt_coefficient_mu      2.051
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.61582
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.426
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1768
_exptl_crystal_preparation         295
_exptl_crystal_recrystallization_method  295
_exptl_crystal_size_max            0.27
_exptl_crystal_size_mid            0.24
_exptl_crystal_size_min            0.19
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0379
_diffrn_reflns_av_unetI/netI       0.0568
_diffrn_reflns_Laue_measured_fraction_full  0.996
_diffrn_reflns_Laue_measured_fraction_max  0.921
_diffrn_reflns_limit_h_max         13
_diffrn_reflns_limit_h_min         -8
_diffrn_reflns_limit_k_max         6
_diffrn_reflns_limit_k_min         -14
_diffrn_reflns_limit_l_max         49
_diffrn_reflns_limit_l_min         -48
_diffrn_reflns_number              15328
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.889
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           28.997
_diffrn_reflns_theta_min           3.398
_diffrn_ambient_temperature        293(2)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   16.0892
_diffrn_detector_type              Eos
_diffrn_measured_fraction_theta_full  0.996
_diffrn_measured_fraction_theta_max  0.921
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     47.00  74.00   0.50   21.50    --   18.58 178.00 -30.00   54
  2  ω    -84.00 -17.00   0.50   21.50    --  -18.78 -38.00 -90.00  134
  3  ω    -89.00   2.00   0.50   21.50    --  -18.78 -19.00 -30.00  182
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0597939000
_diffrn_orient_matrix_UB_12        0.0301047000
_diffrn_orient_matrix_UB_13        0.0017522000
_diffrn_orient_matrix_UB_21        0.0242091000
_diffrn_orient_matrix_UB_22        0.0381872000
_diffrn_orient_matrix_UB_23        0.0144185000
_diffrn_orient_matrix_UB_31        0.0188527000
_diffrn_orient_matrix_UB_32        0.0464325000
_diffrn_orient_matrix_UB_33        -0.0129820000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage           0.629
_reflns_Friedel_fraction_full      1.000
_reflns_Friedel_fraction_max       0.842
_reflns_number_gt                  3121
_reflns_number_total               4806
_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         'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.377
_refine_diff_density_min           -0.560
_refine_diff_density_rms           0.050
_refine_ls_abs_structure_details
;
 Flack x determined using 889 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.015(5)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.075
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       263
_refine_ls_number_reflns           4806
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0880
_refine_ls_R_factor_gt             0.0471
_refine_ls_restrained_S_all        1.075
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0329P)²+0.7293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0891
_refine_ls_wR_factor_ref           0.1040
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C13(H13), C12(H12), C9(H9), C14(H14), C19(H19), C22(H22), C21(H21),
 C20(H20)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens     mixed
_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 0.46728(6) 1.16056(6) 0.53549(2) 0.0757(2) Uani 1 1 d . . . . .
 O2 O 0.1421(3) 0.6817(3) 0.55570(8) 0.0572(9) Uani 1 1 d . . . . .
 O3 O 0.5106(3) 0.7921(4) 0.51844(7) 0.0613(10) Uani 1 1 d . . . . .
 H3 H 0.435142 0.809443 0.520354 0.092 Uiso 1 1 calc R U . . .
 O1 O 0.2471(3) 0.7844(4) 0.51093(8) 0.0590(10) Uani 1 1 d . . . . .
 N1 N 0.2821(4) 0.8858(4) 0.59145(10) 0.0451(10) Uani 1 1 d . . . . .
 C16 C 0.5845(4) 0.8873(4) 0.61362(11) 0.0358(10) Uani 1 1 d . . . . .
 C11 C 0.7029(4) 0.8269(5) 0.61705(11) 0.0421(11) Uani 1 1 d . . . . .
 C6 C 0.3911(4) 0.9375(4) 0.57570(11) 0.0388(11) Uani 1 1 d . . . . .
 C7 C 0.5170(4) 0.8773(4) 0.57977(10) 0.0370(10) Uani 1 1 d . . . . .
 C17 C 0.3556(4) 1.0473(5) 0.55916(11) 0.0450(11) Uani 1 1 d . . . . .
 C2 C 0.1500(5) 0.7475(5) 0.52366(12) 0.0471(12) Uani 1 1 d . . . . .
 C8 C 0.5682(4) 0.8072(5) 0.55147(11) 0.0430(11) Uani 1 1 d . . . . .
 C18 C 0.2235(5) 1.0668(5) 0.56317(12) 0.0447(12) Uani 1 1 d . . . . .
 C15 C 0.5360(5) 0.9560(4) 0.64415(11) 0.0452(11) Uani 1 1 d . . . . .
 H15 H 0.457394 0.995475 0.642473 0.054 Uiso 1 1 calc R U . . .
 C13 C 0.7213(5) 0.9045(5) 0.67951(12) 0.0538(14) Uani 1 1 d . . . . .
 H13 H 0.766387 0.910263 0.701382 0.065 Uiso 1 1 calc R U . . .
 C12 C 0.7693(5) 0.8376(5) 0.65097(12) 0.0501(12) Uani 1 1 d . . . . .
 H12 H 0.847394 0.797793 0.653574 0.060 Uiso 1 1 calc R U . . .
 C5 C 0.2739(5) 0.7556(5) 0.60557(12) 0.0530(14) Uani 1 1 d . . . . .
 H5A H 0.203661 0.749646 0.622663 0.064 Uiso 1 1 calc R U . . .
 H5B H 0.351102 0.735454 0.618816 0.064 Uiso 1 1 calc R U . . .
 C9 C 0.6855(5) 0.7476(5) 0.55586(12) 0.0535(14) Uani 1 1 d . . . . .
 H9 H 0.718501 0.700605 0.536476 0.064 Uiso 1 1 calc R U . . .
 C23 C 0.1800(5) 0.9637(5) 0.58376(11) 0.0468(12) Uani 1 1 d . . . . .
 C10 C 0.7533(5) 0.7561(5) 0.58775(13) 0.0514(13) Uani 1 1 d . . . . .
 C14 C 0.6047(5) 0.9643(5) 0.67607(12) 0.0528(13) Uani 1 1 d . . . . .
 H14 H 0.572575 1.010652 0.695686 0.063 Uiso 1 1 calc R U . . .
 C3 C 0.2556(5) 0.6622(6) 0.57557(13) 0.0553(14) Uani 1 1 d . . . . .
 C19 C 0.1378(6) 1.1599(6) 0.55193(14) 0.0624(15) Uani 1 1 d . . . . .
 H19 H 0.164253 1.229407 0.538215 0.075 Uiso 1 1 calc R U . . .
 C1 C 0.0217(5) 0.7707(6) 0.50791(14) 0.0669(16) Uani 1 1 d . . . . .
 H1A H -0.020547 0.691131 0.504105 0.100 Uiso 1 1 calc R U . . .
 H1B H 0.029816 0.814192 0.484890 0.100 Uiso 1 1 calc R U . . .
 H1C H -0.026946 0.821636 0.524605 0.100 Uiso 1 1 calc R U . . .
 C22 C 0.0527(5) 0.9519(6) 0.59379(14) 0.0649(16) Uani 1 1 d . . . . .
 H22 H 0.024726 0.883559 0.607739 0.078 Uiso 1 1 calc R U . . .
 C21 C -0.0285(6) 1.0433(7) 0.58253(17) 0.0766(18) Uani 1 1 d . . . . .
 H21 H -0.113747 1.037267 0.588835 0.092 Uiso 1 1 calc R U . . .
 C20 C 0.0122(6) 1.1452(7) 0.56188(17) 0.0758(19) Uani 1 1 d . . . . .
 H20 H -0.046536 1.205658 0.554457 0.091 Uiso 1 1 calc R U . . .
 C4 C 0.3278(9) 0.5659(7) 0.56799(19) 0.083(2) Uani 1 1 d . . . . .
 H4A H 0.308(5) 0.506(6) 0.5445(16) 0.10(2) Uiso 1 1 d . . . . .
 H4B H 0.406(6) 0.560(6) 0.5785(16) 0.09(2) Uiso 1 1 d . . . . .


_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 C17 1.887(5) . ?
 O2 C2 1.360(5) . ?
 O2 C3 1.414(6) . ?
 O3 H3 0.8200 . ?
 O3 C8 1.357(5) . ?
 O1 C2 1.190(6) . ?
 N1 C6 1.397(5) . ?
 N1 C5 1.469(6) . ?
 N1 C23 1.383(6) . ?
 C16 C11 1.408(6) . ?
 C16 C7 1.427(5) . ?
 C16 C15 1.422(6) . ?
 C11 C12 1.425(6) . ?
 C11 C10 1.407(6) . ?
 C6 C7 1.480(6) . ?
 C6 C17 1.358(6) . ?
 C7 C8 1.379(6) . ?
 C17 C18 1.417(6) . ?
 C2 C1 1.490(7) . ?
 C8 C9 1.397(6) . ?
 C18 C23 1.399(7) . ?
 C18 C19 1.396(7) . ?
 C15 H15 0.9300 . ?
 C15 C14 1.373(6) . ?
 C13 H13 0.9300 . ?
 C13 C12 1.354(7) . ?
 C13 C14 1.388(7) . ?
 C12 H12 0.9300 . ?
 C5 H5A 0.9700 . ?
 C5 H5B 0.9700 . ?
 C5 C3 1.484(7) . ?
 C9 H9 0.9300 . ?
 C9 C10 1.367(6) . ?
 C23 C22 1.397(7) . ?
 C14 H14 0.9300 . ?
 C3 C4 1.299(9) . ?
 C19 H19 0.9300 . ?
 C19 C20 1.382(8) . ?
 C1 H1A 0.9600 . ?
 C1 H1B 0.9600 . ?
 C1 H1C 0.9600 . ?
 C22 H22 0.9300 . ?
 C22 C21 1.353(8) . ?
 C21 H21 0.9300 . ?
 C21 C20 1.380(8) . ?
 C20 H20 0.9300 . ?
 C4 H4A 1.09(6) . ?
 C4 H4B 0.91(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 O2 C3 117.5(4) . . ?
 C8 O3 H3 109.5 . . ?
 C6 N1 C5 123.8(4) . . ?
 C23 N1 C6 109.0(4) . . ?
 C23 N1 C5 125.5(4) . . ?
 C11 C16 C7 119.1(4) . . ?
 C11 C16 C15 118.7(4) . . ?
 C15 C16 C7 122.3(4) . . ?
 C16 C11 C12 118.5(4) . . ?
 C10 C11 C16 120.5(4) . . ?
 C10 C11 C12 121.0(4) . . ?
 N1 C6 C7 122.1(4) . . ?
 C17 C6 N1 106.7(4) . . ?
 C17 C6 C7 131.1(4) . . ?
 C16 C7 C6 120.1(4) . . ?
 C8 C7 C16 119.4(4) . . ?
 C8 C7 C6 120.5(4) . . ?
 C6 C17 Br1 124.8(4) . . ?
 C6 C17 C18 110.5(4) . . ?
 C18 C17 Br1 124.7(4) . . ?
 O2 C2 C1 111.0(4) . . ?
 O1 C2 O2 123.6(5) . . ?
 O1 C2 C1 125.3(4) . . ?
 O3 C8 C7 123.4(4) . . ?
 O3 C8 C9 116.4(4) . . ?
 C7 C8 C9 120.2(4) . . ?
 C23 C18 C17 105.3(4) . . ?
 C19 C18 C17 135.2(5) . . ?
 C19 C18 C23 119.5(5) . . ?
 C16 C15 H15 119.8 . . ?
 C14 C15 C16 120.3(5) . . ?
 C14 C15 H15 119.8 . . ?
 C12 C13 H13 120.1 . . ?
 C12 C13 C14 119.9(4) . . ?
 C14 C13 H13 120.1 . . ?
 C11 C12 H12 119.2 . . ?
 C13 C12 C11 121.6(5) . . ?
 C13 C12 H12 119.2 . . ?
 N1 C5 H5A 109.3 . . ?
 N1 C5 H5B 109.3 . . ?
 N1 C5 C3 111.7(4) . . ?
 H5A C5 H5B 107.9 . . ?
 C3 C5 H5A 109.3 . . ?
 C3 C5 H5B 109.3 . . ?
 C8 C9 H9 119.0 . . ?
 C10 C9 C8 122.1(4) . . ?
 C10 C9 H9 119.0 . . ?
 N1 C23 C18 108.4(4) . . ?
 N1 C23 C22 130.0(5) . . ?
 C22 C23 C18 121.6(5) . . ?
 C9 C10 C11 118.8(4) . . ?
 C15 C14 C13 121.0(5) . . ?
 C15 C14 H14 119.5 . . ?
 C13 C14 H14 119.5 . . ?
 O2 C3 C5 113.0(5) . . ?
 C4 C3 O2 120.1(6) . . ?
 C4 C3 C5 126.8(6) . . ?
 C18 C19 H19 121.2 . . ?
 C20 C19 C18 117.7(6) . . ?
 C20 C19 H19 121.2 . . ?
 C2 C1 H1A 109.5 . . ?
 C2 C1 H1B 109.5 . . ?
 C2 C1 H1C 109.5 . . ?
 H1A C1 H1B 109.5 . . ?
 H1A C1 H1C 109.5 . . ?
 H1B C1 H1C 109.5 . . ?
 C23 C22 H22 121.1 . . ?
 C21 C22 C23 117.8(6) . . ?
 C21 C22 H22 121.1 . . ?
 C22 C21 H21 119.3 . . ?
 C22 C21 C20 121.5(6) . . ?
 C20 C21 H21 119.3 . . ?
 C19 C20 H20 119.0 . . ?
 C21 C20 C19 122.0(6) . . ?
 C21 C20 H20 119.0 . . ?
 C3 C4 H4A 121(3) . . ?
 C3 C4 H4B 120(4) . . ?
 H4A C4 H4B 118(5) . . ?

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
 Br1 C17 C18 C23 -177.1(3) . . . . ?
 Br1 C17 C18 C19 2.4(8) . . . . ?
 O3 C8 C9 C10 179.6(5) . . . . ?
 N1 C6 C7 C16 -75.6(6) . . . . ?
 N1 C6 C7 C8 102.0(5) . . . . ?
 N1 C6 C17 Br1 176.8(3) . . . . ?
 N1 C6 C17 C18 -1.3(5) . . . . ?
 N1 C5 C3 O2 -61.3(5) . . . . ?
 N1 C5 C3 C4 122.6(7) . . . . ?
 N1 C23 C22 C21 179.8(5) . . . . ?
 C16 C11 C12 C13 -0.3(8) . . . . ?
 C16 C11 C10 C9 0.4(8) . . . . ?
 C16 C7 C8 O3 179.7(4) . . . . ?
 C16 C7 C8 C9 -0.6(7) . . . . ?
 C16 C15 C14 C13 -1.1(8) . . . . ?
 C11 C16 C7 C6 178.7(4) . . . . ?
 C11 C16 C7 C8 1.1(7) . . . . ?
 C11 C16 C15 C14 0.9(7) . . . . ?
 C6 N1 C5 C3 -79.4(6) . . . . ?
 C6 N1 C23 C18 -0.5(5) . . . . ?
 C6 N1 C23 C22 -179.6(5) . . . . ?
 C6 C7 C8 O3 2.1(7) . . . . ?
 C6 C7 C8 C9 -178.2(4) . . . . ?
 C6 C17 C18 C23 1.1(5) . . . . ?
 C6 C17 C18 C19 -179.5(5) . . . . ?
 C7 C16 C11 C12 180.0(4) . . . . ?
 C7 C16 C11 C10 -1.0(7) . . . . ?
 C7 C16 C15 C14 -179.3(5) . . . . ?
 C7 C6 C17 Br1 -0.4(7) . . . . ?
 C7 C6 C17 C18 -178.6(4) . . . . ?
 C7 C8 C9 C10 -0.1(8) . . . . ?
 C17 C6 C7 C16 101.3(6) . . . . ?
 C17 C6 C7 C8 -81.1(6) . . . . ?
 C17 C18 C23 N1 -0.3(5) . . . . ?
 C17 C18 C23 C22 178.9(4) . . . . ?
 C17 C18 C19 C20 -179.4(5) . . . . ?
 C2 O2 C3 C5 97.4(5) . . . . ?
 C2 O2 C3 C4 -86.2(7) . . . . ?
 C8 C9 C10 C11 0.2(8) . . . . ?
 C18 C23 C22 C21 0.8(7) . . . . ?
 C18 C19 C20 C21 0.6(8) . . . . ?
 C15 C16 C11 C12 -0.2(7) . . . . ?
 C15 C16 C11 C10 178.9(5) . . . . ?
 C15 C16 C7 C6 -1.1(6) . . . . ?
 C15 C16 C7 C8 -178.8(4) . . . . ?
 C12 C11 C10 C9 179.4(5) . . . . ?
 C12 C13 C14 C15 0.6(8) . . . . ?
 C5 N1 C6 C7 -15.1(6) . . . . ?
 C5 N1 C6 C17 167.3(4) . . . . ?
 C5 N1 C23 C18 -166.4(4) . . . . ?
 C5 N1 C23 C22 14.5(7) . . . . ?
 C23 N1 C6 C7 178.7(4) . . . . ?
 C23 N1 C6 C17 1.1(5) . . . . ?
 C23 N1 C5 C3 84.6(6) . . . . ?
 C23 C18 C19 C20 0.0(7) . . . . ?
 C23 C22 C21 C20 -0.1(8) . . . . ?
 C10 C11 C12 C13 -179.3(5) . . . . ?
 C14 C13 C12 C11 0.1(8) . . . . ?
 C3 O2 C2 O1 3.2(7) . . . . ?
 C3 O2 C2 C1 -174.5(4) . . . . ?
 C19 C18 C23 N1 -179.9(4) . . . . ?
 C19 C18 C23 C22 -0.7(7) . . . . ?
 C22 C21 C20 C19 -0.6(9) . . . . ?

_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  1.455
_oxdiff_exptl_absorpt_empirical_full_min  0.758
