# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

data_201812497
_audit_creation_date               2018-12-21
_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. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C26 H23 Br F3 N O5'
_chemical_formula_sum              'C26 H23 Br F3 N O5'
_chemical_formula_weight           566.36
_chemical_absolute_configuration   ad
_chemical_melting_point            ?
_chemical_oxdiff_formula           C16H22O7N1F3Br1
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                     8.78349(14)
_cell_length_b                     25.2447(4)
_cell_length_c                     11.5445(2)
_cell_angle_alpha                  90
_cell_angle_beta                   92.4781(16)
_cell_angle_gamma                  90
_cell_volume                       2557.43(7)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      8668
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        70.7120
_cell_measurement_theta_min        4.2030
_shelx_estimated_absorpt_T_max     0.773
_shelx_estimated_absorpt_T_min     0.719
_exptl_absorpt_coefficient_mu      2.712
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.82517
_exptl_absorpt_correction_type     multi-scan
_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)
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      1.471
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         prism
_exptl_crystal_F_000               1152
_exptl_crystal_size_max            0.13
_exptl_crystal_size_mid            0.11
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0305
_diffrn_reflns_av_unetI/netI       0.0391
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.991
_diffrn_reflns_limit_h_max         6
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         30
_diffrn_reflns_limit_k_min         -29
_diffrn_reflns_limit_l_max         14
_diffrn_reflns_limit_l_min         -13
_diffrn_reflns_number              19354
_diffrn_reflns_point_group_measured_fraction_full  0.993
_diffrn_reflns_point_group_measured_fraction_max  0.972
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           70.936
_diffrn_reflns_theta_min           3.502
_diffrn_ambient_temperature        293(2)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   16.2312
_diffrn_detector_type              Eos
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.991
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -74.00  -46.80   0.8000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000 -150.0000 34

#__ type_ start__ end____ width___ exp.time_
  2 omega  -68.00  -20.80   0.8000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   19.0000   30.0000 59

#__ type_ start__ end____ width___ exp.time_
  3 omega  -15.00   34.60   0.8000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   19.0000   30.0000 62

#__ type_ start__ end____ width___ exp.time_
  4 omega  -98.00  -38.00   0.8000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000   60.0000 75

#__ type_ start__ end____ width___ exp.time_
  5 omega   57.00  105.00   0.8000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000 -180.0000 60

#__ type_ start__ end____ width___ exp.time_
  6 omega   40.00  112.00   0.8000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734 -160.0000    8.0000 90

#__ type_ start__ end____ width___ exp.time_
  7 omega   71.00  109.40   0.8000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  120.0000 48

#__ type_ start__ end____ width___ exp.time_
  8 omega   60.00  100.00   0.8000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000 -180.0000 50

#__ type_ start__ end____ width___ exp.time_
  9 omega    1.00   34.60   0.8000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   19.0000 -180.0000 42

#__ type_ start__ end____ width___ exp.time_
 10 omega   18.00  103.60   0.8000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000   30.0000 107

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00   68.00   0.8000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000    0.0000 35

#__ type_ start__ end____ width___ exp.time_
 12 omega   15.00   87.00   0.8000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
 13 omega   45.00  103.40   0.8000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   19.0000 -180.0000 73

#__ type_ start__ end____ width___ exp.time_
 14 omega   -4.00   28.00   0.8000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000    0.0000 40

#__ type_ start__ end____ width___ exp.time_
 15 omega   40.00   80.00   0.8000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734 -117.0000  160.0000 50

#__ type_ start__ end____ width___ exp.time_
 16 omega   63.00   90.20   0.8000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  -60.0000 34

#__ type_ start__ end____ width___ exp.time_
 17 omega   83.00  107.80   0.8000   25.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 31

#__ type_ start__ end____ width___ exp.time_
 18 omega   83.00  107.80   0.8000   25.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   60.0000 31

#__ type_ start__ end____ width___ exp.time_
 19 omega   38.00   65.20   0.8000   25.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 34

#__ type_ start__ end____ width___ exp.time_
 20 omega   49.00   87.40   0.8000   25.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 48

#__ type_ start__ end____ width___ exp.time_
 21 omega   44.00   75.20   0.8000   25.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   60.0000 39

#__ type_ start__ end____ width___ exp.time_
 22 omega   38.00   93.20   0.8000   25.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 69

#__ type_ start__ end____ width___ exp.time_
 23 omega   37.00   68.20   0.8000   25.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 39

#__ type_ start__ end____ width___ exp.time_
 24 omega   89.00  159.40   0.8000   25.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -90.0000 88

#__ type_ start__ end____ width___ exp.time_
 25 omega   44.00   71.20   0.8000   25.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -120.0000 34

#__ type_ start__ end____ width___ exp.time_
 26 omega   91.00  155.00   0.8000   25.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -30.0000 80

#__ type_ start__ end____ width___ exp.time_
 27 omega   88.00  160.00   0.8000   25.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
 28 omega   40.00   98.40   0.8000   25.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 73

#__ type_ start__ end____ width___ exp.time_
 29 omega   39.00   92.60   0.8000   25.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 67

#__ type_ start__ end____ width___ exp.time_
 30 omega   37.00   68.20   0.8000   25.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 39

#__ type_ start__ end____ width___ exp.time_
 31 omega   59.00   86.20   0.8000   25.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 34

#__ type_ start__ end____ width___ exp.time_
 32 omega   46.00   97.20   0.8000   25.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 64

#__ type_ start__ end____ width___ exp.time_
 33 omega   53.00  104.20   0.8000   25.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 64

#__ type_ start__ end____ width___ exp.time_
 34 omega   46.00  114.00   0.8000   25.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 85

#__ type_ start__ end____ width___ exp.time_
 35 omega   60.00  114.40   0.8000   25.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 68

#__ type_ start__ end____ width___ exp.time_
 36 omega   52.00   89.60   0.8000   25.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 47

#__ type_ start__ end____ width___ exp.time_
 37 omega   80.00  140.80   0.8000   25.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000 -150.0000 76
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Xcalibur, Eos, Gemini'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_UB_11        0.0388173000
_diffrn_orient_matrix_UB_12        -0.0552272000
_diffrn_orient_matrix_UB_13        -0.0471814000
_diffrn_orient_matrix_UB_21        -0.0248897000
_diffrn_orient_matrix_UB_22        -0.0242830000
_diffrn_orient_matrix_UB_23        0.1200959000
_diffrn_orient_matrix_UB_31        -0.1694731000
_diffrn_orient_matrix_UB_32        -0.0090697000
_diffrn_orient_matrix_UB_33        -0.0344484000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage           0.914
_reflns_Friedel_fraction_full      0.985
_reflns_Friedel_fraction_max       0.952
_reflns_number_gt                  8737
_reflns_number_total               9594
_reflns_odcompleteness_completeness  99.98
_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, 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 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max           0.874
_refine_diff_density_min           -0.534
_refine_diff_density_rms           0.057
_refine_ls_abs_structure_details
;
 Flack x determined using 3691 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.034(9)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.016
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       655
_refine_ls_number_reflns           9594
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.0526
_refine_ls_R_factor_gt             0.0477
_refine_ls_restrained_S_all        1.016
_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)+(0.0733P)²+0.7141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1254
_refine_ls_wR_factor_ref           0.1310
_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
2.a Ternary CH refined with riding coordinates:
 C6(H6), C6'(H6')
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C7(H7A,H7B), C5'(H5'A,H5'B), C7'(H7'A,H7'B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18),
 C20(H20), C21(H21), C11'(H11'), C12'(H12'), C13'(H13'), C14'(H14'), C15'(H15'),
  C17'(H17'), C18'(H18'), C20'(H20'), C21'(H21')
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C24'(H24D,H24E,
 H24F), C25'(H25D,H25E,H25F), C26'(H26D,H26E,H26F)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       direct
_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 0.58194(11) 0.46475(3) 0.56392(10) 0.0931(3) Uani 1 1 d . . . . .
 C1 C 0.5339(5) 0.80409(18) 0.4909(4) 0.0390(9) Uani 1 1 d . . . . .
 C2 C 0.4408(5) 0.76384(18) 0.4244(3) 0.0367(8) Uani 1 1 d . . . . .
 C3 C 0.5311(5) 0.72802(19) 0.3800(4) 0.0400(9) Uani 1 1 d . . . . .
 C4 C 0.6922(5) 0.74267(19) 0.4113(4) 0.0414(9) Uani 1 1 d . . . . .
 C5 C 0.5022(6) 0.6794(2) 0.3078(4) 0.0476(10) Uani 1 1 d . . . . .
 H5A H 0.5718 0.6794 0.2448 0.057 Uiso 1 1 calc R . . . .
 H5B H 0.3994 0.6812 0.2737 0.057 Uiso 1 1 calc R . . . .
 C6 C 0.2695(5) 0.77045(19) 0.4189(4) 0.0415(9) Uani 1 1 d . . . . .
 H6 H 0.2453 0.7959 0.4796 0.050 Uiso 1 1 calc R . . . .
 C7 C 0.1785(5) 0.7202(2) 0.4420(4) 0.0418(9) Uani 1 1 d . . . . .
 H7A H 0.0711 0.7269 0.4249 0.050 Uiso 1 1 calc R . . . .
 H7B H 0.2107 0.6921 0.3913 0.050 Uiso 1 1 calc R . . . .
 C8 C 0.2169(6) 0.7952(2) 0.3038(5) 0.0554(12) Uani 1 1 d . . . . .
 C9 C 0.2012(5) 0.7028(2) 0.5667(4) 0.0443(9) Uani 1 1 d . . . . .
 C10 C 0.1231(5) 0.6533(2) 0.6034(4) 0.0459(10) Uani 1 1 d . . . . .
 C11 C 0.0008(7) 0.6324(3) 0.5390(6) 0.0633(14) Uani 1 1 d . . . . .
 H11 H -0.0353 0.6494 0.4718 0.076 Uiso 1 1 calc R . . . .
 C12 C -0.0672(8) 0.5864(3) 0.5744(9) 0.087(2) Uani 1 1 d . . . . .
 H12 H -0.1448 0.5710 0.5286 0.104 Uiso 1 1 calc R . . . .
 C13 C -0.0204(11) 0.5633(4) 0.6773(10) 0.098(3) Uani 1 1 d . . . . .
 H13 H -0.0721 0.5340 0.7043 0.118 Uiso 1 1 calc R . . . .
 C14 C 0.1013(11) 0.5831(4) 0.7403(8) 0.090(2) Uani 1 1 d . . . . .
 H14 H 0.1366 0.5659 0.8075 0.108 Uiso 1 1 calc R . . . .
 C15 C 0.1721(8) 0.6285(3) 0.7047(5) 0.0671(15) Uani 1 1 d . . . . .
 H15 H 0.2533 0.6425 0.7491 0.080 Uiso 1 1 calc R . . . .
 C16 C 0.5205(5) 0.6274(2) 0.3739(4) 0.0445(10) Uani 1 1 d . . . . .
 C17 C 0.5063(7) 0.6233(2) 0.4917(5) 0.0563(12) Uani 1 1 d . . . . .
 H17 H 0.4863 0.6537 0.5340 0.068 Uiso 1 1 calc R . . . .
 C18 C 0.5211(7) 0.5748(2) 0.5498(6) 0.0614(13) Uani 1 1 d . . . . .
 H18 H 0.5097 0.5728 0.6294 0.074 Uiso 1 1 calc R . . . .
 C19 C 0.5522(6) 0.5311(2) 0.4876(6) 0.0586(13) Uani 1 1 d . . . . .
 C20 C 0.5678(9) 0.5328(2) 0.3700(7) 0.0751(18) Uani 1 1 d . . . . .
 H20 H 0.5892 0.5023 0.3287 0.090 Uiso 1 1 calc R . . . .
 C21 C 0.5506(8) 0.5816(3) 0.3137(6) 0.0672(16) Uani 1 1 d . . . . .
 H21 H 0.5597 0.5832 0.2338 0.081 Uiso 1 1 calc R . . . .
 C22 C 0.8188(6) 0.8141(2) 0.5303(5) 0.0488(11) Uani 1 1 d . . . . .
 C23 C 0.9046(6) 0.9002(3) 0.6059(6) 0.0624(14) Uani 1 1 d . . . . .
 C24 C 0.8263(10) 0.9531(3) 0.5969(8) 0.086(2) Uani 1 1 d . . . . .
 H24A H 0.8133 0.9630 0.5169 0.129 Uiso 1 1 calc GR . . . .
 H24B H 0.8871 0.9792 0.6378 0.129 Uiso 1 1 calc GR . . . .
 H24C H 0.7284 0.9508 0.6305 0.129 Uiso 1 1 calc GR . . . .
 C25 C 1.0517(10) 0.9003(4) 0.5429(10) 0.103(3) Uani 1 1 d . . . . .
 H25A H 1.1074 0.8684 0.5609 0.155 Uiso 1 1 calc GR . . . .
 H25B H 1.1118 0.9304 0.5668 0.155 Uiso 1 1 calc GR . . . .
 H25C H 1.0294 0.9020 0.4608 0.155 Uiso 1 1 calc GR . . . .
 C26 C 0.9238(10) 0.8819(4) 0.7299(7) 0.085(2) Uani 1 1 d . . . . .
 H26A H 0.8279 0.8843 0.7663 0.127 Uiso 1 1 calc GR . . . .
 H26B H 0.9972 0.9040 0.7706 0.127 Uiso 1 1 calc GR . . . .
 H26C H 0.9586 0.8459 0.7317 0.127 Uiso 1 1 calc GR . . . .
 F1 F 0.2413(5) 0.76411(18) 0.2131(3) 0.0759(10) Uani 1 1 d . . . . .
 F2 F 0.2935(5) 0.84045(17) 0.2850(4) 0.0808(11) Uani 1 1 d . . . . .
 F3 F 0.0710(4) 0.8076(2) 0.3007(4) 0.0816(12) Uani 1 1 d . . . . .
 N1 N 0.6870(4) 0.78930(16) 0.4779(4) 0.0434(8) Uani 1 1 d . . . . .
 O1 O 0.4881(4) 0.84023(15) 0.5462(3) 0.0522(8) Uani 1 1 d . . . . .
 O2 O 0.8047(4) 0.72025(17) 0.3814(4) 0.0572(9) Uani 1 1 d . . . . .
 O3 O 0.9318(4) 0.79009(19) 0.5562(4) 0.0684(11) Uani 1 1 d . . . . .
 O4 O 0.7920(4) 0.86517(16) 0.5435(4) 0.0565(8) Uani 1 1 d . . . . .
 O5 O 0.2846(5) 0.72692(18) 0.6338(3) 0.0621(10) Uani 1 1 d . . . . .
 Br1' Br 0.49250(12) 0.51986(3) 0.91735(10) 0.0982(3) Uani 1 1 d . . . . .
 C1' C 0.6384(5) 0.18480(18) 1.0131(4) 0.0393(9) Uani 1 1 d . . . . .
 C2' C 0.5530(5) 0.22635(18) 1.0761(4) 0.0368(8) Uani 1 1 d . . . . .
 C3' C 0.6506(5) 0.26299(18) 1.1169(4) 0.0390(8) Uani 1 1 d . . . . .
 C4' C 0.8074(5) 0.24752(19) 1.0836(4) 0.0410(9) Uani 1 1 d . . . . .
 C5' C 0.6310(5) 0.3123(2) 1.1867(4) 0.0453(10) Uani 1 1 d . . . . .
 H5'A H 0.7230 0.3180 1.2347 0.054 Uiso 1 1 calc R . . . .
 H5'B H 0.5480 0.3068 1.2382 0.054 Uiso 1 1 calc R . . . .
 C6' C 0.3827(5) 0.22047(19) 1.0819(4) 0.0416(9) Uani 1 1 d . . . . .
 H6' H 0.3509 0.1946 1.0224 0.050 Uiso 1 1 calc R . . . .
 C7' C 0.2935(5) 0.27125(19) 1.0550(4) 0.0418(9) Uani 1 1 d . . . . .
 H7'A H 0.1859 0.2649 1.0650 0.050 Uiso 1 1 calc R . . . .
 H7'B H 0.3268 0.2987 1.1091 0.050 Uiso 1 1 calc R . . . .
 C8' C 0.3400(6) 0.1976(3) 1.1973(5) 0.0580(13) Uani 1 1 d . . . . .
 C9' C 0.3164(5) 0.2899(2) 0.9321(4) 0.0451(10) Uani 1 1 d . . . . .
 C10' C 0.2391(6) 0.3398(2) 0.8923(5) 0.0503(11) Uani 1 1 d . . . . .
 C11' C 0.1195(7) 0.3611(3) 0.9508(6) 0.0653(14) Uani 1 1 d . . . . .
 H11' H 0.0839 0.3442 1.0159 0.078 Uiso 1 1 calc R . . . .
 C12' C 0.0536(11) 0.4076(3) 0.9118(10) 0.094(3) Uani 1 1 d . . . . .
 H12' H -0.0265 0.4223 0.9511 0.113 Uiso 1 1 calc R . . . .
 C13' C 0.1045(13) 0.4322(4) 0.8171(11) 0.109(4) Uani 1 1 d . . . . .
 H13' H 0.0590 0.4637 0.7922 0.131 Uiso 1 1 calc R . . . .
 C14' C 0.2240(13) 0.4112(4) 0.7558(9) 0.101(3) Uani 1 1 d . . . . .
 H14' H 0.2579 0.4281 0.6901 0.121 Uiso 1 1 calc R . . . .
 C15' C 0.2905(9) 0.3647(3) 0.7955(6) 0.0737(16) Uani 1 1 d . . . . .
 H15' H 0.3708 0.3501 0.7565 0.088 Uiso 1 1 calc R . . . .
 C16' C 0.5985(5) 0.3619(2) 1.1167(4) 0.0445(9) Uani 1 1 d . . . . .
 C17' C 0.5153(9) 0.4020(3) 1.1661(6) 0.0711(17) Uani 1 1 d . . . . .
 H17' H 0.4806 0.3976 1.2404 0.085 Uiso 1 1 calc R . . . .
 C18' C 0.4830(10) 0.4485(3) 1.1066(7) 0.079(2) Uani 1 1 d . . . . .
 H18' H 0.4259 0.4749 1.1405 0.095 Uiso 1 1 calc R . . . .
 C19' C 0.5356(7) 0.4556(2) 0.9974(6) 0.0622(14) Uani 1 1 d . . . . .
 C20' C 0.6145(8) 0.4161(3) 0.9450(6) 0.0676(15) Uani 1 1 d . . . . .
 H20' H 0.6474 0.4205 0.8701 0.081 Uiso 1 1 calc R . . . .
 C21' C 0.6444(8) 0.3696(2) 1.0049(5) 0.0625(14) Uani 1 1 d . . . . .
 H21' H 0.6970 0.3427 0.9690 0.075 Uiso 1 1 calc R . . . .
 C22' C 0.9183(5) 0.1738(2) 0.9694(4) 0.0472(10) Uani 1 1 d . . . . .
 C23' C 0.9875(7) 0.0884(3) 0.8925(6) 0.0640(14) Uani 1 1 d . . . . .
 C24' C 0.9005(14) 0.0363(3) 0.8949(11) 0.109(3) Uani 1 1 d . . . . .
 H24D H 0.8996 0.0235 0.9732 0.164 Uiso 1 1 calc GR . . . .
 H24E H 0.9494 0.0108 0.8475 0.164 Uiso 1 1 calc GR . . . .
 H24F H 0.7978 0.0419 0.8657 0.164 Uiso 1 1 calc GR . . . .
 C25' C 1.1402(12) 0.0841(5) 0.9569(10) 0.111(4) Uani 1 1 d . . . . .
 H25D H 1.1948 0.1168 0.9498 0.166 Uiso 1 1 calc GR . . . .
 H25E H 1.1978 0.0558 0.9246 0.166 Uiso 1 1 calc GR . . . .
 H25F H 1.1251 0.0770 1.0373 0.166 Uiso 1 1 calc GR . . . .
 C26' C 1.0005(13) 0.1070(4) 0.7719(8) 0.102(3) Uani 1 1 d . . . . .
 H26D H 0.9005 0.1123 0.7370 0.153 Uiso 1 1 calc GR . . . .
 H26E H 1.0535 0.0809 0.7285 0.153 Uiso 1 1 calc GR . . . .
 H26F H 1.0559 0.1397 0.7719 0.153 Uiso 1 1 calc GR . . . .
 F1' F 0.3701(5) 0.23042(19) 1.2859(3) 0.0755(10) Uani 1 1 d . . . . .
 F2' F 0.1942(4) 0.1855(2) 1.1986(4) 0.0841(13) Uani 1 1 d . . . . .
 F3' F 0.4192(5) 0.15330(17) 1.2217(4) 0.0807(11) Uani 1 1 d . . . . .
 N1' N 0.7928(4) 0.19975(16) 1.0211(3) 0.0426(8) Uani 1 1 d . . . . .
 O1' O 0.5847(4) 0.14668(15) 0.9634(3) 0.0538(8) Uani 1 1 d . . . . .
 O2' O 0.9225(4) 0.27098(16) 1.1072(4) 0.0580(9) Uani 1 1 d . . . . .
 O3' O 1.0305(5) 0.1972(2) 0.9458(5) 0.0737(12) Uani 1 1 d . . . . .
 O4' O 0.8863(5) 0.12373(16) 0.9558(4) 0.0614(9) Uani 1 1 d . . . . .
 O5' O 0.3987(5) 0.26582(18) 0.8690(3) 0.0622(10) Uani 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 C19 1.904(6) . ?
 C1 C2 1.496(6) . ?
 C1 N1 1.410(6) . ?
 C1 O1 1.194(6) . ?
 C2 C3 1.321(7) . ?
 C2 C6 1.512(6) . ?
 C3 C4 1.492(6) . ?
 C3 C5 1.498(7) . ?
 C4 N1 1.408(6) . ?
 C4 O2 1.203(6) . ?
 C5 H5A 0.9700 . ?
 C5 H5B 0.9700 . ?
 C5 C16 1.524(8) . ?
 C6 H6 0.9800 . ?
 C6 C7 1.528(6) . ?
 C6 C8 1.522(7) . ?
 C7 H7A 0.9700 . ?
 C7 H7B 0.9700 . ?
 C7 C9 1.510(7) . ?
 C8 F1 1.333(8) . ?
 C8 F2 1.348(7) . ?
 C8 F3 1.318(7) . ?
 C9 C10 1.496(7) . ?
 C9 O5 1.208(6) . ?
 C10 C11 1.384(8) . ?
 C10 C15 1.379(8) . ?
 C11 H11 0.9300 . ?
 C11 C12 1.377(9) . ?
 C12 H12 0.9300 . ?
 C12 C13 1.370(13) . ?
 C13 H13 0.9300 . ?
 C13 C14 1.362(14) . ?
 C14 H14 0.9300 . ?
 C14 C15 1.374(11) . ?
 C15 H15 0.9300 . ?
 C16 C17 1.374(8) . ?
 C16 C21 1.381(8) . ?
 C17 H17 0.9300 . ?
 C17 C18 1.398(9) . ?
 C18 H18 0.9300 . ?
 C18 C19 1.352(9) . ?
 C19 C20 1.372(11) . ?
 C20 H20 0.9300 . ?
 C20 C21 1.397(11) . ?
 C21 H21 0.9300 . ?
 C22 N1 1.428(6) . ?
 C22 O3 1.191(7) . ?
 C22 O4 1.319(7) . ?
 C23 C24 1.504(10) . ?
 C23 C25 1.510(10) . ?
 C23 C26 1.506(11) . ?
 C23 O4 1.489(6) . ?
 C24 H24A 0.9600 . ?
 C24 H24B 0.9600 . ?
 C24 H24C 0.9600 . ?
 C25 H25A 0.9600 . ?
 C25 H25B 0.9600 . ?
 C25 H25C 0.9600 . ?
 C26 H26A 0.9600 . ?
 C26 H26B 0.9600 . ?
 C26 H26C 0.9600 . ?
 Br1' C19' 1.897(6) . ?
 C1' C2' 1.496(6) . ?
 C1' N1' 1.407(6) . ?
 C1' O1' 1.207(6) . ?
 C2' C3' 1.333(7) . ?
 C2' C6' 1.507(6) . ?
 C3' C4' 1.498(6) . ?
 C3' C5' 1.498(6) . ?
 C4' N1' 1.408(6) . ?
 C4' O2' 1.194(6) . ?
 C5' H5'A 0.9700 . ?
 C5' H5'B 0.9700 . ?
 C5' C16' 1.511(7) . ?
 C6' H6' 0.9800 . ?
 C6' C7' 1.527(6) . ?
 C6' C8' 1.515(7) . ?
 C7' H7'A 0.9700 . ?
 C7' H7'B 0.9700 . ?
 C7' C9' 1.517(7) . ?
 C8' F1' 1.333(8) . ?
 C8' F2' 1.317(7) . ?
 C8' F3' 1.341(7) . ?
 C9' C10' 1.494(7) . ?
 C9' O5' 1.211(6) . ?
 C10' C11' 1.383(9) . ?
 C10' C15' 1.375(9) . ?
 C11' H11' 0.9300 . ?
 C11' C12' 1.376(10) . ?
 C12' H12' 0.9300 . ?
 C12' C13' 1.350(16) . ?
 C13' H13' 0.9300 . ?
 C13' C14' 1.395(16) . ?
 C14' H14' 0.9300 . ?
 C14' C15' 1.381(12) . ?
 C15' H15' 0.9300 . ?
 C16' C17' 1.385(8) . ?
 C16' C21' 1.382(8) . ?
 C17' H17' 0.9300 . ?
 C17' C18' 1.382(10) . ?
 C18' H18' 0.9300 . ?
 C18' C19' 1.374(11) . ?
 C19' C20' 1.370(10) . ?
 C20' H20' 0.9300 . ?
 C20' C21' 1.382(9) . ?
 C21' H21' 0.9300 . ?
 C22' N1' 1.434(6) . ?
 C22' O3' 1.191(7) . ?
 C22' O4' 1.304(7) . ?
 C23' C24' 1.521(12) . ?
 C23' C25' 1.509(11) . ?
 C23' C26' 1.478(12) . ?
 C23' O4' 1.475(6) . ?
 C24' H24D 0.9600 . ?
 C24' H24E 0.9600 . ?
 C24' H24F 0.9600 . ?
 C25' H25D 0.9600 . ?
 C25' H25E 0.9600 . ?
 C25' H25F 0.9600 . ?
 C26' H26D 0.9600 . ?
 C26' H26E 0.9600 . ?
 C26' H26F 0.9600 . ?

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
 N1 C1 C2 105.6(4) . . ?
 O1 C1 C2 127.2(4) . . ?
 O1 C1 N1 127.2(4) . . ?
 C1 C2 C6 117.9(4) . . ?
 C3 C2 C1 109.9(4) . . ?
 C3 C2 C6 132.2(4) . . ?
 C2 C3 C4 108.4(4) . . ?
 C2 C3 C5 133.3(4) . . ?
 C4 C3 C5 118.3(4) . . ?
 N1 C4 C3 106.7(4) . . ?
 O2 C4 C3 126.6(5) . . ?
 O2 C4 N1 126.6(4) . . ?
 C3 C5 H5A 108.6 . . ?
 C3 C5 H5B 108.6 . . ?
 C3 C5 C16 114.5(4) . . ?
 H5A C5 H5B 107.6 . . ?
 C16 C5 H5A 108.6 . . ?
 C16 C5 H5B 108.6 . . ?
 C2 C6 H6 106.7 . . ?
 C2 C6 C7 115.3(4) . . ?
 C2 C6 C8 110.2(4) . . ?
 C7 C6 H6 106.7 . . ?
 C8 C6 H6 106.7 . . ?
 C8 C6 C7 110.6(4) . . ?
 C6 C7 H7A 109.4 . . ?
 C6 C7 H7B 109.4 . . ?
 H7A C7 H7B 108.0 . . ?
 C9 C7 C6 111.1(4) . . ?
 C9 C7 H7A 109.4 . . ?
 C9 C7 H7B 109.4 . . ?
 F1 C8 C6 113.0(5) . . ?
 F1 C8 F2 105.9(5) . . ?
 F2 C8 C6 110.7(5) . . ?
 F3 C8 C6 112.3(4) . . ?
 F3 C8 F1 107.9(5) . . ?
 F3 C8 F2 106.6(5) . . ?
 C10 C9 C7 118.1(4) . . ?
 O5 C9 C7 121.0(5) . . ?
 O5 C9 C10 120.8(5) . . ?
 C11 C10 C9 121.4(5) . . ?
 C15 C10 C9 119.4(5) . . ?
 C15 C10 C11 119.3(5) . . ?
 C10 C11 H11 120.1 . . ?
 C12 C11 C10 119.9(6) . . ?
 C12 C11 H11 120.1 . . ?
 C11 C12 H12 120.0 . . ?
 C13 C12 C11 119.9(7) . . ?
 C13 C12 H12 120.0 . . ?
 C12 C13 H13 119.8 . . ?
 C14 C13 C12 120.4(7) . . ?
 C14 C13 H13 119.8 . . ?
 C13 C14 H14 120.0 . . ?
 C13 C14 C15 120.0(7) . . ?
 C15 C14 H14 120.0 . . ?
 C10 C15 H15 119.9 . . ?
 C14 C15 C10 120.3(6) . . ?
 C14 C15 H15 119.9 . . ?
 C17 C16 C5 123.3(4) . . ?
 C17 C16 C21 117.6(5) . . ?
 C21 C16 C5 119.2(5) . . ?
 C16 C17 H17 119.0 . . ?
 C16 C17 C18 122.0(5) . . ?
 C18 C17 H17 119.0 . . ?
 C17 C18 H18 120.8 . . ?
 C19 C18 C17 118.5(6) . . ?
 C19 C18 H18 120.8 . . ?
 C18 C19 Br1 120.0(5) . . ?
 C18 C19 C20 122.0(6) . . ?
 C20 C19 Br1 118.0(4) . . ?
 C19 C20 H20 120.8 . . ?
 C19 C20 C21 118.4(5) . . ?
 C21 C20 H20 120.8 . . ?
 C16 C21 C20 121.5(6) . . ?
 C16 C21 H21 119.2 . . ?
 C20 C21 H21 119.2 . . ?
 O3 C22 N1 122.3(5) . . ?
 O3 C22 O4 128.3(5) . . ?
 O4 C22 N1 109.4(4) . . ?
 C24 C23 C25 111.4(8) . . ?
 C24 C23 C26 111.7(7) . . ?
 C26 C23 C25 113.3(7) . . ?
 O4 C23 C24 101.6(5) . . ?
 O4 C23 C25 109.4(6) . . ?
 O4 C23 C26 108.8(6) . . ?
 C23 C24 H24A 109.5 . . ?
 C23 C24 H24B 109.5 . . ?
 C23 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 C23 C25 H25A 109.5 . . ?
 C23 C25 H25B 109.5 . . ?
 C23 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C23 C26 H26A 109.5 . . ?
 C23 C26 H26B 109.5 . . ?
 C23 C26 H26C 109.5 . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 109.5 . . ?
 C1 N1 C22 126.7(4) . . ?
 C4 N1 C1 109.4(4) . . ?
 C4 N1 C22 123.6(4) . . ?
 C22 O4 C23 121.1(4) . . ?
 N1' C1' C2' 106.4(4) . . ?
 O1' C1' C2' 126.6(4) . . ?
 O1' C1' N1' 127.0(4) . . ?
 C1' C2' C6' 118.1(4) . . ?
 C3' C2' C1' 109.3(4) . . ?
 C3' C2' C6' 132.6(4) . . ?
 C2' C3' C4' 108.2(4) . . ?
 C2' C3' C5' 132.9(4) . . ?
 C4' C3' C5' 118.9(4) . . ?
 N1' C4' C3' 106.9(4) . . ?
 O2' C4' C3' 126.3(5) . . ?
 O2' C4' N1' 126.8(4) . . ?
 C3' C5' H5'A 108.5 . . ?
 C3' C5' H5'B 108.5 . . ?
 C3' C5' C16' 115.1(4) . . ?
 H5'A C5' H5'B 107.5 . . ?
 C16' C5' H5'A 108.5 . . ?
 C16' C5' H5'B 108.5 . . ?
 C2' C6' H6' 106.8 . . ?
 C2' C6' C7' 114.2(4) . . ?
 C2' C6' C8' 111.1(4) . . ?
 C7' C6' H6' 106.8 . . ?
 C8' C6' H6' 106.8 . . ?
 C8' C6' C7' 110.7(4) . . ?
 C6' C7' H7'A 109.4 . . ?
 C6' C7' H7'B 109.4 . . ?
 H7'A C7' H7'B 108.0 . . ?
 C9' C7' C6' 111.2(4) . . ?
 C9' C7' H7'A 109.4 . . ?
 C9' C7' H7'B 109.4 . . ?
 F1' C8' C6' 112.9(5) . . ?
 F1' C8' F3' 105.9(5) . . ?
 F2' C8' C6' 112.1(4) . . ?
 F2' C8' F1' 107.2(5) . . ?
 F2' C8' F3' 107.4(5) . . ?
 F3' C8' C6' 110.9(5) . . ?
 C10' C9' C7' 118.1(4) . . ?
 O5' C9' C7' 121.0(4) . . ?
 O5' C9' C10' 120.9(5) . . ?
 C11' C10' C9' 121.6(5) . . ?
 C15' C10' C9' 118.3(6) . . ?
 C15' C10' C11' 120.1(6) . . ?
 C10' C11' H11' 120.3 . . ?
 C12' C11' C10' 119.4(8) . . ?
 C12' C11' H11' 120.3 . . ?
 C11' C12' H12' 119.7 . . ?
 C13' C12' C11' 120.5(9) . . ?
 C13' C12' H12' 119.7 . . ?
 C12' C13' H13' 119.4 . . ?
 C12' C13' C14' 121.3(7) . . ?
 C14' C13' H13' 119.4 . . ?
 C13' C14' H14' 121.0 . . ?
 C15' C14' C13' 118.1(8) . . ?
 C15' C14' H14' 121.0 . . ?
 C10' C15' C14' 120.7(8) . . ?
 C10' C15' H15' 119.7 . . ?
 C14' C15' H15' 119.7 . . ?
 C17' C16' C5' 118.5(5) . . ?
 C21' C16' C5' 124.0(4) . . ?
 C21' C16' C17' 117.5(5) . . ?
 C16' C17' H17' 119.4 . . ?
 C18' C17' C16' 121.1(6) . . ?
 C18' C17' H17' 119.4 . . ?
 C17' C18' H18' 120.1 . . ?
 C19' C18' C17' 119.8(6) . . ?
 C19' C18' H18' 120.1 . . ?
 C18' C19' Br1' 119.4(5) . . ?
 C20' C19' Br1' 120.1(5) . . ?
 C20' C19' C18' 120.5(6) . . ?
 C19' C20' H20' 120.5 . . ?
 C19' C20' C21' 119.1(6) . . ?
 C21' C20' H20' 120.5 . . ?
 C16' C21' H21' 119.0 . . ?
 C20' C21' C16' 122.0(5) . . ?
 C20' C21' H21' 119.0 . . ?
 O3' C22' N1' 121.9(5) . . ?
 O3' C22' O4' 129.1(5) . . ?
 O4' C22' N1' 109.1(4) . . ?
 C25' C23' C24' 111.5(8) . . ?
 C26' C23' C24' 110.6(8) . . ?
 C26' C23' C25' 112.6(8) . . ?
 O4' C23' C24' 101.5(6) . . ?
 O4' C23' C25' 109.9(6) . . ?
 O4' C23' C26' 110.3(6) . . ?
 C23' C24' H24D 109.5 . . ?
 C23' C24' H24E 109.5 . . ?
 C23' C24' H24F 109.5 . . ?
 H24D C24' H24E 109.5 . . ?
 H24D C24' H24F 109.5 . . ?
 H24E C24' H24F 109.5 . . ?
 C23' C25' H25D 109.5 . . ?
 C23' C25' H25E 109.5 . . ?
 C23' C25' H25F 109.5 . . ?
 H25D C25' H25E 109.5 . . ?
 H25D C25' H25F 109.5 . . ?
 H25E C25' H25F 109.5 . . ?
 C23' C26' H26D 109.5 . . ?
 C23' C26' H26E 109.5 . . ?
 C23' C26' H26F 109.5 . . ?
 H26D C26' H26E 109.5 . . ?
 H26D C26' H26F 109.5 . . ?
 H26E C26' H26F 109.5 . . ?
 C1' N1' C4' 109.2(4) . . ?
 C1' N1' C22' 127.3(4) . . ?
 C4' N1' C22' 123.3(4) . . ?
 C22' O4' C23' 121.0(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 C19 C20 C21 -178.1(5) . . . . ?
 C1 C2 C3 C4 -1.4(5) . . . . ?
 C1 C2 C3 C5 179.5(5) . . . . ?
 C1 C2 C6 C7 -133.7(4) . . . . ?
 C1 C2 C6 C8 100.2(5) . . . . ?
 C2 C1 N1 C4 -1.4(5) . . . . ?
 C2 C1 N1 C22 -176.7(4) . . . . ?
 C2 C3 C4 N1 0.5(5) . . . . ?
 C2 C3 C4 O2 -176.6(5) . . . . ?
 C2 C3 C5 C16 -104.2(6) . . . . ?
 C2 C6 C7 C9 68.0(5) . . . . ?
 C2 C6 C8 F1 65.3(6) . . . . ?
 C2 C6 C8 F2 -53.3(6) . . . . ?
 C2 C6 C8 F3 -172.3(5) . . . . ?
 C3 C2 C6 C7 46.5(7) . . . . ?
 C3 C2 C6 C8 -79.6(6) . . . . ?
 C3 C4 N1 C1 0.6(5) . . . . ?
 C3 C4 N1 C22 176.1(4) . . . . ?
 C3 C5 C16 C17 23.9(7) . . . . ?
 C3 C5 C16 C21 -157.1(5) . . . . ?
 C4 C3 C5 C16 76.8(5) . . . . ?
 C5 C3 C4 N1 179.8(4) . . . . ?
 C5 C3 C4 O2 2.6(7) . . . . ?
 C5 C16 C17 C18 178.8(5) . . . . ?
 C5 C16 C21 C20 -179.7(6) . . . . ?
 C6 C2 C3 C4 178.3(4) . . . . ?
 C6 C2 C3 C5 -0.7(9) . . . . ?
 C6 C7 C9 C10 -178.5(4) . . . . ?
 C6 C7 C9 O5 -1.2(7) . . . . ?
 C7 C6 C8 F1 -63.4(5) . . . . ?
 C7 C6 C8 F2 178.0(4) . . . . ?
 C7 C6 C8 F3 59.0(6) . . . . ?
 C7 C9 C10 C11 -18.6(7) . . . . ?
 C7 C9 C10 C15 162.5(5) . . . . ?
 C8 C6 C7 C9 -166.1(4) . . . . ?
 C9 C10 C11 C12 179.1(7) . . . . ?
 C9 C10 C15 C14 179.7(7) . . . . ?
 C10 C11 C12 C13 4.3(14) . . . . ?
 C11 C10 C15 C14 0.8(11) . . . . ?
 C11 C12 C13 C14 -5.4(17) . . . . ?
 C12 C13 C14 C15 4.2(17) . . . . ?
 C13 C14 C15 C10 -1.9(14) . . . . ?
 C15 C10 C11 C12 -2.0(10) . . . . ?
 C16 C17 C18 C19 0.9(10) . . . . ?
 C17 C16 C21 C20 -0.7(9) . . . . ?
 C17 C18 C19 Br1 177.3(5) . . . . ?
 C17 C18 C19 C20 -0.8(10) . . . . ?
 C18 C19 C20 C21 0.0(11) . . . . ?
 C19 C20 C21 C16 0.8(11) . . . . ?
 C21 C16 C17 C18 -0.2(9) . . . . ?
 C24 C23 O4 C22 179.2(6) . . . . ?
 C25 C23 O4 C22 61.4(9) . . . . ?
 C26 C23 O4 C22 -62.8(7) . . . . ?
 N1 C1 C2 C3 1.8(5) . . . . ?
 N1 C1 C2 C6 -178.0(4) . . . . ?
 N1 C22 O4 C23 174.4(5) . . . . ?
 O1 C1 C2 C3 -176.1(5) . . . . ?
 O1 C1 C2 C6 4.1(7) . . . . ?
 O1 C1 N1 C4 176.5(5) . . . . ?
 O1 C1 N1 C22 1.2(8) . . . . ?
 O2 C4 N1 C1 177.8(5) . . . . ?
 O2 C4 N1 C22 -6.7(8) . . . . ?
 O3 C22 N1 C1 148.5(5) . . . . ?
 O3 C22 N1 C4 -26.1(8) . . . . ?
 O3 C22 O4 C23 -5.5(9) . . . . ?
 O4 C22 N1 C1 -31.4(7) . . . . ?
 O4 C22 N1 C4 153.9(4) . . . . ?
 O5 C9 C10 C11 164.1(6) . . . . ?
 O5 C9 C10 C15 -14.8(8) . . . . ?
 Br1' C19' C20' C21' -179.9(5) . . . . ?
 C1' C2' C3' C4' -0.3(5) . . . . ?
 C1' C2' C3' C5' -179.0(5) . . . . ?
 C1' C2' C6' C7' -134.1(4) . . . . ?
 C1' C2' C6' C8' 99.8(5) . . . . ?
 C2' C1' N1' C4' -0.4(5) . . . . ?
 C2' C1' N1' C22' -176.8(4) . . . . ?
 C2' C3' C4' N1' 0.1(5) . . . . ?
 C2' C3' C4' O2' -178.9(5) . . . . ?
 C2' C3' C5' C16' -89.5(6) . . . . ?
 C2' C6' C7' C9' 62.5(5) . . . . ?
 C2' C6' C8' F1' 67.2(6) . . . . ?
 C2' C6' C8' F2' -171.5(5) . . . . ?
 C2' C6' C8' F3' -51.4(6) . . . . ?
 C3' C2' C6' C7' 45.3(7) . . . . ?
 C3' C2' C6' C8' -80.8(6) . . . . ?
 C3' C4' N1' C1' 0.2(5) . . . . ?
 C3' C4' N1' C22' 176.7(4) . . . . ?
 C3' C5' C16' C17' 151.8(5) . . . . ?
 C3' C5' C16' C21' -26.9(7) . . . . ?
 C4' C3' C5' C16' 92.0(5) . . . . ?
 C5' C3' C4' N1' 178.9(4) . . . . ?
 C5' C3' C4' O2' -0.1(7) . . . . ?
 C5' C16' C17' C18' 179.5(7) . . . . ?
 C5' C16' C21' C20' -178.8(6) . . . . ?
 C6' C2' C3' C4' -179.9(4) . . . . ?
 C6' C2' C3' C5' 1.5(8) . . . . ?
 C6' C7' C9' C10' -178.9(4) . . . . ?
 C6' C7' C9' O5' -1.0(6) . . . . ?
 C7' C6' C8' F1' -60.8(5) . . . . ?
 C7' C6' C8' F2' 60.5(7) . . . . ?
 C7' C6' C8' F3' -179.4(4) . . . . ?
 C7' C9' C10' C11' -17.2(7) . . . . ?
 C7' C9' C10' C15' 162.3(5) . . . . ?
 C8' C6' C7' C9' -171.1(4) . . . . ?
 C9' C10' C11' C12' 178.9(7) . . . . ?
 C9' C10' C15' C14' -179.3(7) . . . . ?
 C10' C11' C12' C13' 0.3(13) . . . . ?
 C11' C10' C15' C14' 0.1(11) . . . . ?
 C11' C12' C13' C14' 0.3(16) . . . . ?
 C12' C13' C14' C15' -0.7(16) . . . . ?
 C13' C14' C15' C10' 0.5(13) . . . . ?
 C15' C10' C11' C12' -0.5(10) . . . . ?
 C16' C17' C18' C19' -0.9(13) . . . . ?
 C17' C16' C21' C20' 2.4(10) . . . . ?
 C17' C18' C19' Br1' -179.3(6) . . . . ?
 C17' C18' C19' C20' 2.7(12) . . . . ?
 C18' C19' C20' C21' -2.0(11) . . . . ?
 C19' C20' C21' C16' -0.6(11) . . . . ?
 C21' C16' C17' C18' -1.7(11) . . . . ?
 C24' C23' O4' C22' -177.6(7) . . . . ?
 C25' C23' O4' C22' 64.3(9) . . . . ?
 C26' C23' O4' C22' -60.4(9) . . . . ?
 N1' C1' C2' C3' 0.5(5) . . . . ?
 N1' C1' C2' C6' -179.9(4) . . . . ?
 N1' C22' O4' C23' 173.1(5) . . . . ?
 O1' C1' C2' C3' -178.1(5) . . . . ?
 O1' C1' C2' C6' 1.5(7) . . . . ?
 O1' C1' N1' C4' 178.2(5) . . . . ?
 O1' C1' N1' C22' 1.8(8) . . . . ?
 O2' C4' N1' C1' 179.2(5) . . . . ?
 O2' C4' N1' C22' -4.3(8) . . . . ?
 O3' C22' N1' C1' 153.2(6) . . . . ?
 O3' C22' N1' C4' -22.6(8) . . . . ?
 O3' C22' O4' C23' -7.2(10) . . . . ?
 O4' C22' N1' C1' -27.0(7) . . . . ?
 O4' C22' N1' C4' 157.1(4) . . . . ?
 O5' C9' C10' C11' 165.0(6) . . . . ?
 O5' C9' C10' C15' -15.5(8) . . . . ?


_olex2_submission_special_instructions  'No special instructions were received'
