data_compound_9n
_audit_creation_date               2021-12-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_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
;
D. Kratzert, I. Krossing, (2018), J. Appl. Cryst. 51, 928-934. 

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Kratzert, D., Holstein, J.J. & Krossing, I. (2015). J. Appl. Cryst. 48, 933-938.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C24 H30 B2 F6 N2 O4'
_chemical_formula_sum              'C24 H30 B2 F6 N2 O4'
_chemical_formula_weight           546.12
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0137 0.0067 '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'
 'B' 'B' 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0389 0.0241 '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             88
_space_group_name_H-M_alt          'I 41/a'
_space_group_name_Hall             '-I 4ad'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-y+3/4, x+1/4, z+1/4'
 'y+3/4, -x+3/4, z+3/4'
 'x+1/2, y+1/2, z+1/2'
 '-x+1, -y+1/2, z+1'
 '-y+5/4, x+3/4, z+3/4'
 'y+5/4, -x+5/4, z+5/4'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'y-3/4, -x-1/4, -z-1/4'
 '-y-3/4, x-3/4, -z-3/4'
 '-x+1/2, -y+1/2, -z+1/2'
 'x, y+1/2, -z'
 'y-1/4, -x+1/4, -z+1/4'
 '-y-1/4, x-1/4, -z-1/4'

_cell_length_a                     31.0184(10)
_cell_length_b                     31.0184(10)
_cell_length_c                     12.5730(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       12097.0(9)
_cell_formula_units_Z              16
_cell_measurement_reflns_used      9892
_cell_measurement_temperature      120(1)
_cell_measurement_theta_max        55.39
_cell_measurement_theta_min        2.48
_shelx_estimated_absorpt_T_max     0.966
_shelx_estimated_absorpt_T_min     0.956
_exptl_absorpt_coefficient_mu      0.574
_exptl_absorpt_correction_T_max    0.7512
_exptl_absorpt_correction_T_min    0.6172
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0942 before and 0.0608 after correction.
The Ratio of minimum to maximum transmission is 0.8216.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.199
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               4544
_exptl_crystal_size_max            0.08
_exptl_crystal_size_mid            0.07
_exptl_crystal_size_min            0.06
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0990
_diffrn_reflns_av_unetI/netI       0.0518
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         38
_diffrn_reflns_limit_h_min         -38
_diffrn_reflns_limit_k_max         38
_diffrn_reflns_limit_k_min         -38
_diffrn_reflns_limit_l_max         15
_diffrn_reflns_limit_l_min         -15
_diffrn_reflns_number              79961
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.998
_diffrn_reflns_theta_full          53.594
_diffrn_reflns_theta_max           57.199
_diffrn_reflns_theta_min           2.479
_diffrn_ambient_temperature        120(1)
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.998
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             GaK\a
_diffrn_radiation_wavelength       1.34138
_diffrn_source                     ?
_diffrn_source_current             3.57
_diffrn_source_power               0.2494002
_diffrn_source_voltage             69.86
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  3991
_reflns_number_total               6219
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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         'SAINT V8.40B (2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40B (2016)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.491
_refine_diff_density_min           -0.412
_refine_diff_density_rms           0.062
_refine_ls_extinction_coef         0.00055(6)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref     1.067
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       361
_refine_ls_number_reflns           6219
_refine_ls_number_restraints       4
_refine_ls_R_factor_all            0.1011
_refine_ls_R_factor_gt             0.0618
_refine_ls_restrained_S_all        1.068
_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)+(0.0965P)²+8.2415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1636
_refine_ls_wR_factor_ref           0.1845
_refine_special_details            ?
_olex2_refinement_description
;
1. Restrained distances
 F6A-C18
 0.02 with sigma of 1.36
 F4-C18
 0.02 with sigma of 1.36
 F5B-F6B
 0.02 with sigma of 2.14
2. Rigid bond restraints
 C15, C18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: F4(0.425) F5(0.425) F6(0.425) F4A(0.375) F5A(0.375) F6A(0.375)
 F4B(0.2) F5B(0.2) F6B(0.2)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C14(H14), C16(H16), C17(H17)
4.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23B,H23A,H23C), C24(H24A,
 H24B,H24C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_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
 F1 F 0.58893(5) 0.82409(5) 0.75479(13) 0.0507(4) Uani 1 1 d . . . . .
 F2 F 0.54251(5) 0.78315(6) 0.68228(15) 0.0639(5) Uani 1 1 d . . . . .
 F3 F 0.56947(6) 0.76568(5) 0.83311(14) 0.0601(5) Uani 1 1 d . . . . .
 O1 O 0.70129(5) 0.63514(5) 0.74074(12) 0.0285(4) Uani 1 1 d . . . . .
 O2 O 0.62788(5) 0.62118(5) 0.72670(12) 0.0286(4) Uani 1 1 d . . . . .
 O3 O 0.75534(5) 0.68349(5) 0.57976(12) 0.0312(4) Uani 1 1 d . . . . .
 O4 O 0.72899(5) 0.71480(5) 0.42471(12) 0.0324(4) Uani 1 1 d . . . . .
 N1 N 0.67841(6) 0.71471(6) 0.57826(15) 0.0296(5) Uani 1 1 d . . . . .
 N2 N 0.66927(6) 0.62189(6) 0.55585(15) 0.0273(4) Uani 1 1 d . . . . .
 C1 C 0.65486(7) 0.69342(7) 0.65305(18) 0.0282(5) Uani 1 1 d . . . . .
 C2 C 0.62205(7) 0.71576(7) 0.70545(19) 0.0312(5) Uani 1 1 d . . . . .
 H2 H 0.605149 0.701377 0.757509 0.037 Uiso 1 1 calc R U . . .
 C3 C 0.61389(8) 0.75856(8) 0.68244(19) 0.0325(6) Uani 1 1 d . . . . .
 C4 C 0.63796(8) 0.77918(8) 0.6044(2) 0.0365(6) Uani 1 1 d . . . . .
 H4 H 0.632664 0.808482 0.586674 0.044 Uiso 1 1 calc R U . . .
 C5 C 0.66956(8) 0.75614(8) 0.5534(2) 0.0343(6) Uani 1 1 d . . . . .
 H5 H 0.685767 0.769789 0.498888 0.041 Uiso 1 1 calc R U . . .
 C6 C 0.57876(8) 0.78241(8) 0.7379(2) 0.0389(6) Uani 1 1 d . . . . .
 C7 C 0.69127(7) 0.60194(7) 0.81682(18) 0.0297(5) Uani 1 1 d . . . . .
 C8 C 0.64147(8) 0.60596(8) 0.83019(18) 0.0302(5) Uani 1 1 d . . . . .
 C9 C 0.70566(8) 0.55851(8) 0.7714(2) 0.0349(6) Uani 1 1 d . . . . .
 H9A H 0.690288 0.552927 0.704680 0.052 Uiso 1 1 calc R U . . .
 H9B H 0.699148 0.535593 0.822555 0.052 Uiso 1 1 calc R U . . .
 H9C H 0.736761 0.559197 0.757752 0.052 Uiso 1 1 calc R U . . .
 C10 C 0.71684(8) 0.61118(9) 0.9174(2) 0.0386(6) Uani 1 1 d . . . . .
 H10A H 0.747740 0.610024 0.901409 0.058 Uiso 1 1 calc R U . . .
 H10B H 0.709853 0.589542 0.971489 0.058 Uiso 1 1 calc R U . . .
 H10C H 0.709401 0.639918 0.944023 0.058 Uiso 1 1 calc R U . . .
 C11 C 0.61829(8) 0.56388(8) 0.8534(2) 0.0355(6) Uani 1 1 d . . . . .
 H11A H 0.587291 0.569312 0.860133 0.053 Uiso 1 1 calc R U . . .
 H11B H 0.629257 0.551610 0.919923 0.053 Uiso 1 1 calc R U . . .
 H11C H 0.623373 0.543545 0.795046 0.053 Uiso 1 1 calc R U . . .
 C12 C 0.62832(8) 0.63918(8) 0.9128(2) 0.0379(6) Uani 1 1 d . . . . .
 H12A H 0.643336 0.666391 0.898781 0.057 Uiso 1 1 calc R U . . .
 H12B H 0.636027 0.628723 0.983870 0.057 Uiso 1 1 calc R U . . .
 H12C H 0.597111 0.643863 0.909116 0.057 Uiso 1 1 calc R U . . .
 C13 C 0.69509(7) 0.64284(7) 0.48474(18) 0.0295(5) Uani 1 1 d . . . . .
 C14 C 0.70079(8) 0.62405(8) 0.38531(19) 0.0333(6) Uani 1 1 d . . . . .
 H14 H 0.718414 0.638061 0.334098 0.040 Uiso 1 1 calc R U . . .
 C15 C 0.68125(8) 0.58529(8) 0.3595(2) 0.0353(6) Uani 1 1 d . U . . .
 C16 C 0.65366(8) 0.56563(8) 0.4323(2) 0.0343(6) Uani 1 1 d . . . . .
 H16 H 0.638891 0.539692 0.415359 0.041 Uiso 1 1 calc R U . . .
 C17 C 0.64863(7) 0.58523(7) 0.52970(19) 0.0294(5) Uani 1 1 d . . . . .
 H17 H 0.629885 0.572407 0.580381 0.035 Uiso 1 1 calc R U . . .
 C18 C 0.69004(10) 0.56528(10) 0.2538(2) 0.0505(8) Uani 1 1 d D U . . .
 C19 C 0.78607(8) 0.71597(8) 0.5483(2) 0.0327(6) Uani 1 1 d . . . . .
 C20 C 0.77481(8) 0.72385(8) 0.42922(19) 0.0339(6) Uani 1 1 d . . . . .
 C21 C 0.78007(9) 0.75565(8) 0.6185(2) 0.0408(6) Uani 1 1 d . . . . .
 H21A H 0.751883 0.768652 0.604019 0.061 Uiso 1 1 calc R U . . .
 H21B H 0.802854 0.776627 0.603117 0.061 Uiso 1 1 calc R U . . .
 H21C H 0.781618 0.747151 0.693494 0.061 Uiso 1 1 calc R U . . .
 C22 C 0.83111(8) 0.69820(9) 0.5668(2) 0.0432(7) Uani 1 1 d . . . . .
 H22A H 0.835319 0.692797 0.642842 0.065 Uiso 1 1 calc R U . . .
 H22B H 0.852500 0.719168 0.541987 0.065 Uiso 1 1 calc R U . . .
 H22C H 0.834541 0.671170 0.527297 0.065 Uiso 1 1 calc R U . . .
 C23 C 0.78236(9) 0.76989(8) 0.3913(2) 0.0422(7) Uani 1 1 d . . . . .
 H23B H 0.812554 0.777802 0.403378 0.063 Uiso 1 1 calc R U . . .
 H23A H 0.763581 0.789566 0.430967 0.063 Uiso 1 1 calc R U . . .
 H23C H 0.775804 0.771909 0.315234 0.063 Uiso 1 1 calc R U . . .
 C24 C 0.79713(9) 0.69263(9) 0.3543(2) 0.0433(7) Uani 1 1 d . . . . .
 H24A H 0.793604 0.663132 0.380802 0.065 Uiso 1 1 calc R U . . .
 H24B H 0.827894 0.699654 0.350376 0.065 Uiso 1 1 calc R U . . .
 H24C H 0.784306 0.694952 0.283272 0.065 Uiso 1 1 calc R U . . .
 B3 B 0.66378(8) 0.64272(8) 0.6763(2) 0.0276(6) Uani 1 1 d . . . . .
 B4 B 0.71755(9) 0.68870(9) 0.5148(2) 0.0294(6) Uani 1 1 d . . . . .
 F4 F 0.66483(17) 0.59087(17) 0.1748(3) 0.0537(12) Uiso 0.425 1 d D . P A 1
 F5 F 0.73122(12) 0.56531(18) 0.2305(4) 0.0349(9) Uiso 0.425 1 d . . P A 1
 F6 F 0.67443(17) 0.52550(14) 0.2443(3) 0.0369(10) Uiso 0.425 1 d . . P A 1
 F4A F 0.6923(2) 0.51897(17) 0.2660(4) 0.0641(17) Uiso 0.375 1 d . . P A 2
 F5A F 0.66173(17) 0.5711(2) 0.1836(4) 0.0629(16) Uiso 0.375 1 d . . P A 2
 F6A F 0.72355(16) 0.57932(16) 0.2023(4) 0.0429(13) Uiso 0.375 1 d D . P A 2
 F4B F 0.6917(4) 0.5912(3) 0.1751(8) 0.068(3) Uiso 0.2 1 d . . P A 3
 F5B F 0.7331(3) 0.5471(4) 0.2589(9) 0.071(3) Uiso 0.2 1 d D . P A 3
 F6B F 0.6624(3) 0.5389(3) 0.2195(7) 0.043(2) Uiso 0.2 1 d D . P A 3


_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
 F1 C6 1.347(3) . ?
 F2 C6 1.325(3) . ?
 F3 C6 1.336(3) . ?
 O1 C7 1.439(3) . ?
 O1 B3 1.437(3) . ?
 O2 C8 1.447(3) . ?
 O2 B3 1.445(3) . ?
 O3 C19 1.442(3) . ?
 O3 B4 1.438(3) . ?
 O4 C20 1.450(3) . ?
 O4 B4 1.436(3) . ?
 N1 C1 1.362(3) . ?
 N1 C5 1.351(3) . ?
 N1 B4 1.662(3) . ?
 N2 C13 1.365(3) . ?
 N2 C17 1.346(3) . ?
 N2 B3 1.655(3) . ?
 C1 C2 1.396(3) . ?
 C1 B3 1.623(4) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.382(3) . ?
 C3 C4 1.389(4) . ?
 C3 C6 1.491(4) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.371(3) . ?
 C5 H5 0.9500 . ?
 C7 C8 1.559(3) . ?
 C7 C9 1.530(3) . ?
 C7 C10 1.519(3) . ?
 C8 C11 1.519(3) . ?
 C8 C12 1.519(3) . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 H10C 0.9800 . ?
 C11 H11A 0.9800 . ?
 C11 H11B 0.9800 . ?
 C11 H11C 0.9800 . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 C13 C14 1.391(3) . ?
 C13 B4 1.628(4) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.385(3) . ?
 C15 C16 1.393(4) . ?
 C15 C18 1.492(4) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.376(3) . ?
 C17 H17 0.9500 . ?
 C18 F4 1.493(6) . ?
 C18 F5 1.310(5) . ?
 C18 F6 1.331(5) . ?
 C18 F4A 1.446(6) . ?
 C18 F5A 1.258(6) . ?
 C18 F6A 1.300(5) . ?
 C18 F4B 1.277(10) . ?
 C18 F5B 1.452(11) . ?
 C18 F6B 1.262(9) . ?
 C19 C20 1.557(3) . ?
 C19 C21 1.526(4) . ?
 C19 C22 1.519(4) . ?
 C20 C23 1.524(3) . ?
 C20 C24 1.518(4) . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?
 C22 H22A 0.9800 . ?
 C22 H22B 0.9800 . ?
 C22 H22C 0.9800 . ?
 C23 H23B 0.9800 . ?
 C23 H23A 0.9800 . ?
 C23 H23C 0.9800 . ?
 C24 H24A 0.9800 . ?
 C24 H24B 0.9800 . ?
 C24 H24C 0.9800 . ?

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
 B3 O1 C7 108.48(17) . . ?
 B3 O2 C8 108.70(17) . . ?
 B4 O3 C19 107.75(17) . . ?
 B4 O4 C20 108.68(18) . . ?
 C1 N1 B4 119.21(18) . . ?
 C5 N1 C1 120.8(2) . . ?
 C5 N1 B4 119.97(19) . . ?
 C13 N2 B3 118.28(18) . . ?
 C17 N2 C13 121.4(2) . . ?
 C17 N2 B3 120.30(19) . . ?
 N1 C1 C2 118.4(2) . . ?
 N1 C1 B3 120.2(2) . . ?
 C2 C1 B3 121.3(2) . . ?
 C1 C2 H2 119.6 . . ?
 C3 C2 C1 120.8(2) . . ?
 C3 C2 H2 119.6 . . ?
 C2 C3 C4 119.4(2) . . ?
 C2 C3 C6 120.8(2) . . ?
 C4 C3 C6 119.7(2) . . ?
 C3 C4 H4 120.9 . . ?
 C5 C4 C3 118.3(2) . . ?
 C5 C4 H4 120.9 . . ?
 N1 C5 C4 122.2(2) . . ?
 N1 C5 H5 118.9 . . ?
 C4 C5 H5 118.9 . . ?
 F1 C6 C3 112.2(2) . . ?
 F2 C6 F1 105.38(19) . . ?
 F2 C6 F3 107.3(2) . . ?
 F2 C6 C3 112.4(2) . . ?
 F3 C6 F1 106.4(2) . . ?
 F3 C6 C3 112.6(2) . . ?
 O1 C7 C8 103.19(17) . . ?
 O1 C7 C9 108.59(18) . . ?
 O1 C7 C10 107.78(19) . . ?
 C9 C7 C8 113.56(19) . . ?
 C10 C7 C8 114.4(2) . . ?
 C10 C7 C9 108.94(19) . . ?
 O2 C8 C7 102.59(17) . . ?
 O2 C8 C11 108.37(18) . . ?
 O2 C8 C12 108.38(19) . . ?
 C11 C8 C7 114.91(19) . . ?
 C11 C8 C12 108.9(2) . . ?
 C12 C8 C7 113.2(2) . . ?
 C7 C9 H9A 109.5 . . ?
 C7 C9 H9B 109.5 . . ?
 C7 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C7 C10 H10A 109.5 . . ?
 C7 C10 H10B 109.5 . . ?
 C7 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 C8 C11 H11A 109.5 . . ?
 C8 C11 H11B 109.5 . . ?
 C8 C11 H11C 109.5 . . ?
 H11A C11 H11B 109.5 . . ?
 H11A C11 H11C 109.5 . . ?
 H11B C11 H11C 109.5 . . ?
 C8 C12 H12A 109.5 . . ?
 C8 C12 H12B 109.5 . . ?
 C8 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 N2 C13 C14 117.6(2) . . ?
 N2 C13 B4 121.0(2) . . ?
 C14 C13 B4 121.3(2) . . ?
 C13 C14 H14 119.4 . . ?
 C15 C14 C13 121.2(2) . . ?
 C15 C14 H14 119.4 . . ?
 C14 C15 C16 119.7(2) . . ?
 C14 C15 C18 119.3(2) . . ?
 C16 C15 C18 121.0(2) . . ?
 C15 C16 H16 121.3 . . ?
 C17 C16 C15 117.4(2) . . ?
 C17 C16 H16 121.3 . . ?
 N2 C17 C16 122.5(2) . . ?
 N2 C17 H17 118.8 . . ?
 C16 C17 H17 118.8 . . ?
 C15 C18 F4 106.0(3) . . ?
 F5 C18 C15 112.1(3) . . ?
 F5 C18 F4 111.2(4) . . ?
 F5 C18 F6 109.6(4) . . ?
 F6 C18 C15 113.5(3) . . ?
 F6 C18 F4 104.0(4) . . ?
 F4A C18 C15 109.2(3) . . ?
 F5A C18 C15 116.0(4) . . ?
 F5A C18 F4A 104.5(4) . . ?
 F5A C18 F6A 99.2(4) . . ?
 F6A C18 C15 116.8(3) . . ?
 F6A C18 F4A 110.2(4) . . ?
 F4B C18 C15 115.8(5) . . ?
 F4B C18 F5B 104.0(7) . . ?
 F5B C18 C15 106.9(5) . . ?
 F6B C18 C15 116.8(4) . . ?
 F6B C18 F4B 99.8(7) . . ?
 F6B C18 F5B 112.8(7) . . ?
 O3 C19 C20 102.98(18) . . ?
 O3 C19 C21 108.93(19) . . ?
 O3 C19 C22 108.21(19) . . ?
 C21 C19 C20 113.7(2) . . ?
 C22 C19 C20 114.2(2) . . ?
 C22 C19 C21 108.5(2) . . ?
 O4 C20 C19 103.13(18) . . ?
 O4 C20 C23 108.7(2) . . ?
 O4 C20 C24 107.4(2) . . ?
 C23 C20 C19 114.4(2) . . ?
 C24 C20 C19 113.2(2) . . ?
 C24 C20 C23 109.5(2) . . ?
 C19 C21 H21A 109.5 . . ?
 C19 C21 H21B 109.5 . . ?
 C19 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 C19 C22 H22A 109.5 . . ?
 C19 C22 H22B 109.5 . . ?
 C19 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?
 C20 C23 H23B 109.5 . . ?
 C20 C23 H23A 109.5 . . ?
 C20 C23 H23C 109.5 . . ?
 H23B C23 H23A 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 C20 C24 H24A 109.5 . . ?
 C20 C24 H24B 109.5 . . ?
 C20 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 O1 B3 O2 107.52(19) . . ?
 O1 B3 N2 111.63(19) . . ?
 O1 B3 C1 113.45(19) . . ?
 O2 B3 N2 107.46(18) . . ?
 O2 B3 C1 113.3(2) . . ?
 C1 B3 N2 103.35(17) . . ?
 O3 B4 N1 112.15(19) . . ?
 O3 B4 C13 112.5(2) . . ?
 O4 B4 O3 108.06(19) . . ?
 O4 B4 N1 106.58(19) . . ?
 O4 B4 C13 114.53(19) . . ?
 C13 B4 N1 102.88(17) . . ?

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
 O1 C7 C8 O2 30.6(2) . . . . ?
 O1 C7 C8 C11 147.97(19) . . . . ?
 O1 C7 C8 C12 -86.0(2) . . . . ?
 O3 C19 C20 O4 29.8(2) . . . . ?
 O3 C19 C20 C23 147.6(2) . . . . ?
 O3 C19 C20 C24 -86.0(2) . . . . ?
 N1 C1 C2 C3 -0.4(3) . . . . ?
 N1 C1 B3 O1 77.9(3) . . . . ?
 N1 C1 B3 O2 -159.1(2) . . . . ?
 N1 C1 B3 N2 -43.1(3) . . . . ?
 N2 C13 C14 C15 -0.5(3) . . . . ?
 N2 C13 B4 O3 79.5(3) . . . . ?
 N2 C13 B4 O4 -156.6(2) . . . . ?
 N2 C13 B4 N1 -41.4(3) . . . . ?
 C1 N1 C5 C4 2.6(4) . . . . ?
 C1 N1 B4 O3 -76.1(2) . . . . ?
 C1 N1 B4 O4 165.80(19) . . . . ?
 C1 N1 B4 C13 45.0(2) . . . . ?
 C1 C2 C3 C4 1.6(4) . . . . ?
 C1 C2 C3 C6 179.7(2) . . . . ?
 C2 C1 B3 O1 -104.7(2) . . . . ?
 C2 C1 B3 O2 18.3(3) . . . . ?
 C2 C1 B3 N2 134.3(2) . . . . ?
 C2 C3 C4 C5 -0.7(4) . . . . ?
 C2 C3 C6 F1 145.1(2) . . . . ?
 C2 C3 C6 F2 -96.3(3) . . . . ?
 C2 C3 C6 F3 25.0(3) . . . . ?
 C3 C4 C5 N1 -1.3(4) . . . . ?
 C4 C3 C6 F1 -36.8(3) . . . . ?
 C4 C3 C6 F2 81.8(3) . . . . ?
 C4 C3 C6 F3 -156.9(2) . . . . ?
 C5 N1 C1 C2 -1.6(3) . . . . ?
 C5 N1 C1 B3 175.9(2) . . . . ?
 C5 N1 B4 O3 105.6(2) . . . . ?
 C5 N1 B4 O4 -12.5(3) . . . . ?
 C5 N1 B4 C13 -133.3(2) . . . . ?
 C6 C3 C4 C5 -178.9(2) . . . . ?
 C7 O1 B3 O2 12.2(2) . . . . ?
 C7 O1 B3 N2 -105.4(2) . . . . ?
 C7 O1 B3 C1 138.33(19) . . . . ?
 C8 O2 B3 O1 8.7(2) . . . . ?
 C8 O2 B3 N2 129.04(18) . . . . ?
 C8 O2 B3 C1 -117.4(2) . . . . ?
 C9 C7 C8 O2 -86.8(2) . . . . ?
 C9 C7 C8 C11 30.6(3) . . . . ?
 C9 C7 C8 C12 156.7(2) . . . . ?
 C10 C7 C8 O2 147.37(19) . . . . ?
 C10 C7 C8 C11 -95.3(2) . . . . ?
 C10 C7 C8 C12 30.8(3) . . . . ?
 C13 N2 C17 C16 3.0(3) . . . . ?
 C13 N2 B3 O1 -75.7(2) . . . . ?
 C13 N2 B3 O2 166.66(19) . . . . ?
 C13 N2 B3 C1 46.6(2) . . . . ?
 C13 C14 C15 C16 3.2(4) . . . . ?
 C13 C14 C15 C18 -177.0(2) . . . . ?
 C14 C13 B4 O3 -101.8(2) . . . . ?
 C14 C13 B4 O4 22.1(3) . . . . ?
 C14 C13 B4 N1 137.3(2) . . . . ?
 C14 C15 C16 C17 -2.8(4) . . . . ?
 C14 C15 C18 F4 -75.4(4) . . . . ?
 C14 C15 C18 F5 46.2(5) . . . . ?
 C14 C15 C18 F6 171.0(4) . . . . ?
 C14 C15 C18 F4A 142.7(4) . . . . ?
 C14 C15 C18 F5A -99.6(5) . . . . ?
 C14 C15 C18 F6A 16.9(5) . . . . ?
 C14 C15 C18 F4B -40.6(8) . . . . ?
 C14 C15 C18 F5B 74.9(6) . . . . ?
 C14 C15 C18 F6B -157.8(6) . . . . ?
 C15 C16 C17 N2 -0.2(3) . . . . ?
 C16 C15 C18 F4 104.5(3) . . . . ?
 C16 C15 C18 F5 -134.0(4) . . . . ?
 C16 C15 C18 F6 -9.1(5) . . . . ?
 C16 C15 C18 F4A -37.4(4) . . . . ?
 C16 C15 C18 F5A 80.2(5) . . . . ?
 C16 C15 C18 F6A -163.3(4) . . . . ?
 C16 C15 C18 F4B 139.3(7) . . . . ?
 C16 C15 C18 F5B -105.3(6) . . . . ?
 C16 C15 C18 F6B 22.1(7) . . . . ?
 C17 N2 C13 C14 -2.6(3) . . . . ?
 C17 N2 C13 B4 176.2(2) . . . . ?
 C17 N2 B3 O1 104.3(2) . . . . ?
 C17 N2 B3 O2 -13.3(3) . . . . ?
 C17 N2 B3 C1 -133.4(2) . . . . ?
 C18 C15 C16 C17 177.4(2) . . . . ?
 C19 O3 B4 O4 16.7(2) . . . . ?
 C19 O3 B4 N1 -100.5(2) . . . . ?
 C19 O3 B4 C13 144.13(19) . . . . ?
 C20 O4 B4 O3 3.6(2) . . . . ?
 C20 O4 B4 N1 124.32(19) . . . . ?
 C20 O4 B4 C13 -122.6(2) . . . . ?
 C21 C19 C20 O4 -87.9(2) . . . . ?
 C21 C19 C20 C23 29.9(3) . . . . ?
 C21 C19 C20 C24 156.3(2) . . . . ?
 C22 C19 C20 O4 146.9(2) . . . . ?
 C22 C19 C20 C23 -95.3(3) . . . . ?
 C22 C19 C20 C24 31.1(3) . . . . ?
 B3 O1 C7 C8 -26.4(2) . . . . ?
 B3 O1 C7 C9 94.4(2) . . . . ?
 B3 O1 C7 C10 -147.75(19) . . . . ?
 B3 O2 C8 C7 -24.1(2) . . . . ?
 B3 O2 C8 C11 -146.0(2) . . . . ?
 B3 O2 C8 C12 95.9(2) . . . . ?
 B3 N2 C13 C14 177.46(19) . . . . ?
 B3 N2 C13 B4 -3.8(3) . . . . ?
 B3 N2 C17 C16 -177.0(2) . . . . ?
 B3 C1 C2 C3 -177.9(2) . . . . ?
 B4 O3 C19 C20 -28.5(2) . . . . ?
 B4 O3 C19 C21 92.5(2) . . . . ?
 B4 O3 C19 C22 -149.7(2) . . . . ?
 B4 O4 C20 C19 -20.5(2) . . . . ?
 B4 O4 C20 C23 -142.3(2) . . . . ?
 B4 O4 C20 C24 99.3(2) . . . . ?
 B4 N1 C1 C2 -179.88(19) . . . . ?
 B4 N1 C1 B3 -2.4(3) . . . . ?
 B4 N1 C5 C4 -179.2(2) . . . . ?
 B4 C13 C14 C15 -179.2(2) . . . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.000 0.250 0.625 573.6 147.3 ?
 2 0.000 0.750 0.375 573.6 147.3 ?
 3 0.500 0.250 0.875 573.6 147.3 ?
 4 0.500 0.750 0.125 573.6 147.3 ?

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_submission_special_instructions  'No special instructions were received'
