data_wguo4cult
_audit_creation_date               2020-07-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_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           'C16 H13 Br F3 N O'
_chemical_formula_sum              'C16 H13 Br F3 N O'
_chemical_formula_weight           372.18
_chemical_absolute_configuration   ad
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C30 H28 Br F3 O3'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 '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' -0.6763 1.2805
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 '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        'monoclinic'
_space_group_IT_number             4
_space_group_name_H-M_alt          'P 1 21 1'
_space_group_name_Hall             'P 2yb'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'

_cell_length_a                     7.60790(10)
_cell_length_b                     5.86020(10)
_cell_length_c                     33.5251(5)
_cell_angle_alpha                  90
_cell_angle_beta                   91.4400(10)
_cell_angle_gamma                  90
_cell_volume                       1494.20(4)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      6350
_cell_measurement_temperature      100.01(10)
_cell_measurement_theta_max        72.5300
_cell_measurement_theta_min        3.9560
_shelx_estimated_absorpt_T_max     0.923
_shelx_estimated_absorpt_T_min     0.736
_exptl_absorpt_coefficient_mu      4.074
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.92007
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.654
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               744
_exptl_crystal_size_max            0.08
_exptl_crystal_size_mid            0.02
_exptl_crystal_size_min            0.02
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0234
_diffrn_reflns_av_unetI/netI       0.0318
_diffrn_reflns_Laue_measured_fraction_full  0.992
_diffrn_reflns_Laue_measured_fraction_max  0.973
_diffrn_reflns_limit_h_max         8
_diffrn_reflns_limit_h_min         -9
_diffrn_reflns_limit_k_max         6
_diffrn_reflns_limit_k_min         -7
_diffrn_reflns_limit_l_max         41
_diffrn_reflns_limit_l_min         -37
_diffrn_reflns_number              8629
_diffrn_reflns_point_group_measured_fraction_full  0.834
_diffrn_reflns_point_group_measured_fraction_max  0.802
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           72.646
_diffrn_reflns_theta_min           3.957
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.01(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   5.1788
_diffrn_detector_type              Atlas
_diffrn_measured_fraction_theta_full  0.992
_diffrn_measured_fraction_theta_max  0.973
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     74.00 167.00   0.75    4.00    --  104.18  61.00   0.00  124
  2  ω    -16.00  66.50   0.75    2.00    --   40.20 -37.00-180.00  110
  3  ω    -34.00  52.25   0.75    2.00    --   40.20 -37.00  90.00  115
  4  ω    -21.00  73.50   0.75    2.00    --   40.20 -77.00   0.00  126
  5  ω     38.00 129.50   0.75    4.00    --  104.18 -61.00 150.00  122
  6  ω     30.00 102.00   0.75    4.00    --  104.18-111.00  60.00   96
  7  ω    106.00 178.00   0.75    4.00    --  104.18  77.00  90.00   96
  8  ω    105.00 163.50   0.75    4.00    --  104.18  77.00-120.00   78
  9  ω    107.00 171.50   0.75    4.00    --  104.18  77.00-150.00   86
 10  ω     40.00 108.25   0.75    4.00    --  104.18-111.00 150.00   91
 11  ω    108.00 163.50   0.75    4.00    --  104.18  77.00 -60.00   74
 12  ω     32.00 108.50   0.75    4.00    --  104.18-111.00 -30.00  102
;
_diffrn_measurement_device         'kappa diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0359821000
_diffrn_orient_matrix_UB_12        -0.0720350000
_diffrn_orient_matrix_UB_13        -0.0432248000
_diffrn_orient_matrix_UB_21        0.1287379000
_diffrn_orient_matrix_UB_22        -0.1843379000
_diffrn_orient_matrix_UB_23        0.0155907000
_diffrn_orient_matrix_UB_31        -0.1521368000
_diffrn_orient_matrix_UB_32        -0.1730738000
_diffrn_orient_matrix_UB_33        0.0013883000
_diffrn_oxdiff_digest_frames
;
016741481d890de541d912d189b88adaac000286f22
;
_diffrn_oxdiff_digest_hkl
;
01dd571f4c58ef4f1ee25d3770d6274d156149
;
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_current             0.80
_diffrn_source_power               0.040
_diffrn_source_target              Cu
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage             50
_reflns_Friedel_coverage           0.492
_reflns_Friedel_fraction_full      0.637
_reflns_Friedel_fraction_max       0.590
_reflns_number_gt                  4648
_reflns_number_total               4767
_reflns_odcompleteness_completeness  99.32
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_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 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection         'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction          'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.233
_refine_diff_density_min           -0.365
_refine_diff_density_rms           0.050
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack     -0.026(15)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.051
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       399
_refine_ls_number_reflns           4767
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.0238
_refine_ls_R_factor_gt             0.0228
_refine_ls_restrained_S_all        1.050
_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)+(0.0347P)²+0.1003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0606
_refine_ls_wR_factor_ref           0.0612
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1A), C1A(H1AB)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C5(H5), C7(H7), C8(H8), C12(H12), C13(H13), C15(H15),
 C16(H16), N1A(H1AA), C4A(H4A), C5A(H5A), C7A(H7A), C8A(H8A), C12A(H12A),
 C13A(H13A), C15A(H15A), C16A(H16A)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C9A(H9AA,H9AB,H9AC)
;
_atom_sites_solution_hydrogens     geom
_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 0.39785(4) 0.60838(6) 0.55477(2) 0.02166(9) Uani 1 1 d . . . . .
 F1 F 0.1060(3) 0.0460(5) 0.15270(7) 0.0375(6) Uani 1 1 d . . . . .
 F2 F 0.0832(3) 0.4105(5) 0.15894(7) 0.0350(6) Uani 1 1 d . . . . .
 F3 F -0.1481(3) 0.2019(5) 0.15336(6) 0.0289(4) Uani 1 1 d . . . . .
 O1 O 0.0175(3) -0.0635(4) 0.41092(7) 0.0209(5) Uani 1 1 d . . . . .
 N1 N -0.0066(3) 0.0902(5) 0.33791(8) 0.0203(5) Uani 1 1 d . . . . .
 H1 H -0.0406 -0.0452 0.3460 0.024 Uiso 1 1 calc R . . . .
 C1 C 0.0399(4) 0.2581(6) 0.36798(9) 0.0167(6) Uani 1 1 d . . . . .
 H1A H 0.1532 0.3325 0.3609 0.020 Uiso 1 1 calc R . . . .
 C2 C 0.0643(4) 0.1348(6) 0.40781(9) 0.0155(6) Uani 1 1 d . . . . .
 C3 C 0.1420(4) 0.2587(6) 0.44267(10) 0.0157(6) Uani 1 1 d . . . . .
 C4 C 0.1433(4) 0.1494(5) 0.47982(9) 0.0156(6) Uani 1 1 d . . . . .
 H4 H 0.0906 0.0031 0.4821 0.019 Uiso 1 1 calc R . . . .
 C5 C 0.2202(4) 0.2507(6) 0.51340(10) 0.0167(6) Uani 1 1 d . . . . .
 H5 H 0.2216 0.1754 0.5385 0.020 Uiso 1 1 calc R . . . .
 C6 C 0.2949(4) 0.4649(6) 0.50924(10) 0.0166(6) Uani 1 1 d . . . . .
 C7 C 0.2984(4) 0.5771(6) 0.47282(10) 0.0173(7) Uani 1 1 d . . . . .
 H7 H 0.3526 0.7225 0.4707 0.021 Uiso 1 1 calc R . . . .
 C8 C 0.2215(4) 0.4739(6) 0.43955(10) 0.0181(7) Uani 1 1 d . . . . .
 H8 H 0.2227 0.5492 0.4145 0.022 Uiso 1 1 calc R . . . .
 C9 C -0.1030(4) 0.4417(6) 0.37122(10) 0.0193(7) Uani 1 1 d . . . . .
 H9A H -0.1209 0.5164 0.3453 0.029 Uiso 1 1 calc GR . . . .
 H9B H -0.0662 0.5553 0.3912 0.029 Uiso 1 1 calc GR . . . .
 H9C H -0.2132 0.3705 0.3792 0.029 Uiso 1 1 calc GR . . . .
 C10 C 0.0144(4) 0.2119(8) 0.17064(10) 0.0214(7) Uani 1 1 d . . . . .
 C11 C -0.0014(4) 0.1276(6) 0.29767(9) 0.0159(6) Uani 1 1 d . . . . .
 C12 C 0.0686(4) 0.3266(6) 0.28122(10) 0.0184(6) Uani 1 1 d . . . . .
 H12 H 0.1123 0.4438 0.2984 0.022 Uiso 1 1 calc R . . . .
 C13 C 0.0748(4) 0.3547(6) 0.24022(11) 0.0194(7) Uani 1 1 d . . . . .
 H13 H 0.1232 0.4903 0.2295 0.023 Uiso 1 1 calc R . . . .
 C14 C 0.0108(4) 0.1859(7) 0.21472(10) 0.0188(6) Uani 1 1 d . . . . .
 C15 C -0.0604(4) -0.0134(6) 0.23066(10) 0.0192(7) Uani 1 1 d . . . . .
 H15 H -0.1048 -0.1293 0.2133 0.023 Uiso 1 1 calc R . . . .
 C16 C -0.0663(4) -0.0419(6) 0.27121(11) 0.0189(7) Uani 1 1 d . . . . .
 H16 H -0.1150 -0.1780 0.2817 0.023 Uiso 1 1 calc R . . . .
 Br1A Br 0.13569(5) 0.70686(8) -0.05732(2) 0.02984(10) Uani 1 1 d . . . . .
 F1A F 0.3265(4) 0.7361(5) 0.35132(8) 0.0481(7) Uani 1 1 d . . . . .
 F2A F 0.4243(3) 1.0609(4) 0.33416(7) 0.0320(5) Uani 1 1 d . . . . .
 F3A F 0.6041(4) 0.8041(6) 0.35465(8) 0.0547(9) Uani 1 1 d . . . . .
 O1A O 0.4491(3) 0.2067(5) 0.11432(7) 0.0246(5) Uani 1 1 d . . . . .
 N1A N 0.5079(4) 0.4718(5) 0.17652(9) 0.0234(6) Uani 1 1 d . . . . .
 H1AA H 0.5356 0.3261 0.1756 0.028 Uiso 1 1 calc R . . . .
 C1A C 0.4709(4) 0.5867(7) 0.13926(10) 0.0199(6) Uani 1 1 d . . . . .
 H1AB H 0.3687 0.6918 0.1426 0.024 Uiso 1 1 calc R . . . .
 C2A C 0.4227(4) 0.4086(6) 0.10789(11) 0.0191(7) Uani 1 1 d . . . . .
 C3A C 0.3493(4) 0.4875(6) 0.06858(11) 0.0192(7) Uani 1 1 d . . . . .
 C4A C 0.3627(4) 0.3410(6) 0.03597(11) 0.0215(7) Uani 1 1 d . . . . .
 H4A H 0.4167 0.1960 0.0395 0.026 Uiso 1 1 calc R . . . .
 C5A C 0.2985(5) 0.4034(7) -0.00147(11) 0.0236(7) Uani 1 1 d . . . . .
 H5A H 0.3087 0.3032 -0.0236 0.028 Uiso 1 1 calc R . . . .
 C6A C 0.2192(4) 0.6144(8) -0.00609(10) 0.0227(7) Uani 1 1 d . . . . .
 C7A C 0.2023(4) 0.7618(6) 0.02577(11) 0.0239(8) Uani 1 1 d . . . . .
 H7A H 0.1454 0.9049 0.0221 0.029 Uiso 1 1 calc R . . . .
 C8A C 0.2687(4) 0.6998(7) 0.06303(10) 0.0226(7) Uani 1 1 d . . . . .
 H8A H 0.2594 0.8019 0.0849 0.027 Uiso 1 1 calc R . . . .
 C9A C 0.6301(4) 0.7261(7) 0.12533(11) 0.0251(7) Uani 1 1 d . . . . .
 H9AA H 0.6671 0.8329 0.1464 0.038 Uiso 1 1 calc GR . . . .
 H9AB H 0.5970 0.8116 0.1012 0.038 Uiso 1 1 calc GR . . . .
 H9AC H 0.7273 0.6225 0.1196 0.038 Uiso 1 1 calc GR . . . .
 C10A C 0.4594(5) 0.8368(7) 0.33211(11) 0.0237(7) Uani 1 1 d . . . . .
 C11A C 0.5033(4) 0.5733(6) 0.21348(10) 0.0185(7) Uani 1 1 d . . . . .
 C12A C 0.4314(4) 0.7904(6) 0.21969(10) 0.0203(7) Uani 1 1 d . . . . .
 H12A H 0.3924 0.8792 0.1975 0.024 Uiso 1 1 calc R . . . .
 C13A C 0.4170(4) 0.8768(6) 0.25808(10) 0.0190(7) Uani 1 1 d . . . . .
 H13A H 0.3660 1.0228 0.2620 0.023 Uiso 1 1 calc R . . . .
 C14A C 0.4765(4) 0.7511(6) 0.29078(10) 0.0196(7) Uani 1 1 d . . . . .
 C15A C 0.5537(4) 0.5363(6) 0.28476(10) 0.0196(7) Uani 1 1 d . . . . .
 H15A H 0.5961 0.4503 0.3070 0.024 Uiso 1 1 calc R . . . .
 C16A C 0.5681(4) 0.4502(6) 0.24696(11) 0.0198(7) Uani 1 1 d . . . . .
 H16A H 0.6224 0.3060 0.2432 0.024 Uiso 1 1 calc R . . . .


_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 C6 1.895(3) . ?
 F1 C10 1.346(5) . ?
 F2 C10 1.339(5) . ?
 F3 C10 1.354(4) . ?
 O1 C2 1.221(4) . ?
 N1 H1 0.8800 . ?
 N1 C1 1.446(4) . ?
 N1 C11 1.368(4) . ?
 C1 H1A 1.0000 . ?
 C1 C2 1.525(4) . ?
 C1 C9 1.535(4) . ?
 C2 C3 1.486(4) . ?
 C3 C4 1.401(5) . ?
 C3 C8 1.404(5) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.389(4) . ?
 C5 H5 0.9500 . ?
 C5 C6 1.386(5) . ?
 C6 C7 1.388(5) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.385(5) . ?
 C8 H8 0.9500 . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C10 C14 1.487(4) . ?
 C11 C12 1.401(5) . ?
 C11 C16 1.413(5) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.386(5) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.388(5) . ?
 C14 C15 1.399(5) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.372(5) . ?
 C16 H16 0.9500 . ?
 Br1A C6A 1.895(3) . ?
 F1A C10A 1.348(4) . ?
 F2A C10A 1.343(5) . ?
 F3A C10A 1.333(4) . ?
 O1A C2A 1.218(5) . ?
 N1A H1AA 0.8800 . ?
 N1A C1A 1.441(4) . ?
 N1A C11A 1.375(4) . ?
 C1A H1AB 1.0000 . ?
 C1A C2A 1.520(5) . ?
 C1A C9A 1.543(5) . ?
 C2A C3A 1.492(5) . ?
 C3A C4A 1.396(5) . ?
 C3A C8A 1.398(5) . ?
 C4A H4A 0.9500 . ?
 C4A C5A 1.385(5) . ?
 C5A H5A 0.9500 . ?
 C5A C6A 1.383(6) . ?
 C6A C7A 1.382(5) . ?
 C7A H7A 0.9500 . ?
 C7A C8A 1.384(5) . ?
 C8A H8A 0.9500 . ?
 C9A H9AA 0.9800 . ?
 C9A H9AB 0.9800 . ?
 C9A H9AC 0.9800 . ?
 C10A C14A 1.483(5) . ?
 C11A C12A 1.402(5) . ?
 C11A C16A 1.413(5) . ?
 C12A H12A 0.9500 . ?
 C12A C13A 1.390(5) . ?
 C13A H13A 0.9500 . ?
 C13A C14A 1.387(5) . ?
 C14A C15A 1.405(5) . ?
 C15A H15A 0.9500 . ?
 C15A C16A 1.371(5) . ?
 C16A H16A 0.9500 . ?

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
 C1 N1 H1 117.8 . . ?
 C11 N1 H1 117.8 . . ?
 C11 N1 C1 124.4(3) . . ?
 N1 C1 H1A 109.1 . . ?
 N1 C1 C2 108.1(3) . . ?
 N1 C1 C9 111.4(3) . . ?
 C2 C1 H1A 109.1 . . ?
 C2 C1 C9 109.9(3) . . ?
 C9 C1 H1A 109.1 . . ?
 O1 C2 C1 119.8(3) . . ?
 O1 C2 C3 120.6(3) . . ?
 C3 C2 C1 119.6(3) . . ?
 C4 C3 C2 118.0(3) . . ?
 C4 C3 C8 118.9(3) . . ?
 C8 C3 C2 123.0(3) . . ?
 C3 C4 H4 119.4 . . ?
 C5 C4 C3 121.2(3) . . ?
 C5 C4 H4 119.4 . . ?
 C4 C5 H5 120.9 . . ?
 C6 C5 C4 118.1(3) . . ?
 C6 C5 H5 120.9 . . ?
 C5 C6 Br1 118.9(3) . . ?
 C5 C6 C7 122.3(3) . . ?
 C7 C6 Br1 118.8(3) . . ?
 C6 C7 H7 120.5 . . ?
 C8 C7 C6 119.0(3) . . ?
 C8 C7 H7 120.5 . . ?
 C3 C8 H8 119.8 . . ?
 C7 C8 C3 120.4(3) . . ?
 C7 C8 H8 119.8 . . ?
 C1 C9 H9A 109.5 . . ?
 C1 C9 H9B 109.5 . . ?
 C1 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 F1 C10 F3 104.8(3) . . ?
 F1 C10 C14 113.1(3) . . ?
 F2 C10 F1 106.7(3) . . ?
 F2 C10 F3 105.8(3) . . ?
 F2 C10 C14 113.4(3) . . ?
 F3 C10 C14 112.4(3) . . ?
 N1 C11 C12 122.8(3) . . ?
 N1 C11 C16 119.2(3) . . ?
 C12 C11 C16 117.9(3) . . ?
 C11 C12 H12 119.6 . . ?
 C13 C12 C11 120.8(3) . . ?
 C13 C12 H12 119.6 . . ?
 C12 C13 H13 119.8 . . ?
 C12 C13 C14 120.4(3) . . ?
 C14 C13 H13 119.8 . . ?
 C13 C14 C10 121.6(3) . . ?
 C13 C14 C15 119.6(3) . . ?
 C15 C14 C10 118.8(3) . . ?
 C14 C15 H15 119.9 . . ?
 C16 C15 C14 120.2(3) . . ?
 C16 C15 H15 119.9 . . ?
 C11 C16 H16 119.4 . . ?
 C15 C16 C11 121.1(3) . . ?
 C15 C16 H16 119.4 . . ?
 C1A N1A H1AA 117.6 . . ?
 C11A N1A H1AA 117.6 . . ?
 C11A N1A C1A 124.8(3) . . ?
 N1A C1A H1AB 109.0 . . ?
 N1A C1A C2A 108.5(3) . . ?
 N1A C1A C9A 111.8(3) . . ?
 C2A C1A H1AB 109.0 . . ?
 C2A C1A C9A 109.4(3) . . ?
 C9A C1A H1AB 109.0 . . ?
 O1A C2A C1A 120.5(3) . . ?
 O1A C2A C3A 120.9(3) . . ?
 C3A C2A C1A 118.5(3) . . ?
 C4A C3A C2A 117.9(3) . . ?
 C4A C3A C8A 118.9(3) . . ?
 C8A C3A C2A 123.2(3) . . ?
 C3A C4A H4A 119.4 . . ?
 C5A C4A C3A 121.1(3) . . ?
 C5A C4A H4A 119.4 . . ?
 C4A C5A H5A 120.6 . . ?
 C6A C5A C4A 118.7(3) . . ?
 C6A C5A H5A 120.6 . . ?
 C5A C6A Br1A 119.5(3) . . ?
 C7A C6A Br1A 119.1(3) . . ?
 C7A C6A C5A 121.4(3) . . ?
 C6A C7A H7A 120.2 . . ?
 C6A C7A C8A 119.6(4) . . ?
 C8A C7A H7A 120.2 . . ?
 C3A C8A H8A 119.9 . . ?
 C7A C8A C3A 120.2(3) . . ?
 C7A C8A H8A 119.9 . . ?
 C1A C9A H9AA 109.5 . . ?
 C1A C9A H9AB 109.5 . . ?
 C1A C9A H9AC 109.5 . . ?
 H9AA C9A H9AB 109.5 . . ?
 H9AA C9A H9AC 109.5 . . ?
 H9AB C9A H9AC 109.5 . . ?
 F1A C10A C14A 112.5(3) . . ?
 F2A C10A F1A 104.5(3) . . ?
 F2A C10A C14A 113.7(3) . . ?
 F3A C10A F1A 106.5(3) . . ?
 F3A C10A F2A 105.9(3) . . ?
 F3A C10A C14A 113.0(3) . . ?
 N1A C11A C12A 123.0(3) . . ?
 N1A C11A C16A 118.6(3) . . ?
 C12A C11A C16A 118.4(3) . . ?
 C11A C12A H12A 119.7 . . ?
 C13A C12A C11A 120.5(3) . . ?
 C13A C12A H12A 119.7 . . ?
 C12A C13A H13A 119.8 . . ?
 C14A C13A C12A 120.4(3) . . ?
 C14A C13A H13A 119.8 . . ?
 C13A C14A C10A 121.6(3) . . ?
 C13A C14A C15A 119.4(3) . . ?
 C15A C14A C10A 119.0(3) . . ?
 C14A C15A H15A 119.8 . . ?
 C16A C15A C14A 120.4(3) . . ?
 C16A C15A H15A 119.8 . . ?
 C11A C16A H16A 119.6 . . ?
 C15A C16A C11A 120.8(3) . . ?
 C15A C16A H16A 119.6 . . ?

_olex2_date_sample_data_collection  2020-06-30
_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  1.140
_oxdiff_exptl_absorpt_empirical_full_min  0.913
