data_xsm_auto
_audit_creation_date               2023-06-27
_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
;
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           'C12 H24 B F2 N O'
_chemical_formula_sum              'C12 H24 B F2 N O'
_chemical_formula_weight           247.13
_chemical_absolute_configuration   unk
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C H O N B F'
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'
 'B' 'B' 0.0090 0.0039 '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        'orthorhombic'
_space_group_IT_number             19
_space_group_name_H-M_alt          'P 21 21 21'
_space_group_name_Hall             'P 2ac 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'

_cell_length_a                     7.64930(7)
_cell_length_b                     11.76455(11)
_cell_length_c                     15.33719(15)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1380.20(2)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      11560
_cell_measurement_temperature      100.01(10)
_cell_measurement_theta_max        71.8730
_cell_measurement_theta_min        3.7590
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.756
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.65544
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (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      1.189
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               536
_exptl_crystal_size_max            0.08
_exptl_crystal_size_mid            0.06
_exptl_crystal_size_min            0.04
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0264
_diffrn_reflns_av_unetI/netI       0.0149
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.992
_diffrn_reflns_limit_h_max         5
_diffrn_reflns_limit_h_min         -9
_diffrn_reflns_limit_k_max         14
_diffrn_reflns_limit_k_min         -14
_diffrn_reflns_limit_l_max         18
_diffrn_reflns_limit_l_min         -18
_diffrn_reflns_number              13076
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.987
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           72.028
_diffrn_reflns_theta_min           4.737
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.01(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     72.00 136.00   0.50    0.05    --   54.98 156.00 133.00  128
  2  ω     97.00 123.00   0.50    0.05    --  109.96 112.00 -30.00   52
  3  ω     83.00 137.00   0.50    0.05    --   54.98 125.00 -90.00  108
  4  ω     28.00 107.00   0.50    0.05    --  109.96-120.00-106.00  158
  5  ω     25.00  58.00   0.50    0.05    --  109.96-112.00 -30.00   66
  6  ω     65.00 107.00   0.50    0.05    --  109.96-112.00 -30.00   84
  7  ω     -8.00  37.00   0.50    0.05    --    0.00 -99.00  90.00   90
  8  ω     -7.00  40.00   0.50    0.05    --    0.00 -99.00 150.00   94
  9  ω    -36.00  25.00   0.50    0.05    --   54.98 -18.00  91.00  122
 10  ω     26.00  54.00   0.50    0.05    --  109.96 -45.00 150.00   56
 11  ω     32.00  57.00   0.50    0.05    --  109.96 -61.00  30.00   50
 12  ω     26.00  51.00   0.50    0.05    --  109.96 -45.00  30.00   50
 13  ω     44.00  75.00   0.50    0.05    --  109.96 -61.00 -60.00   62
 14  ω     26.00  51.00   0.50    0.05    --  109.96 -45.00 -60.00   50
 15  ω     26.00  51.00   0.50    0.05    --  109.96 -45.00-120.00   50
 16  ω    -15.00  24.00   0.50    0.05    --  -54.98  18.00-100.00   78
 17  ω    -61.00 -35.00   0.50    0.05    -- -104.50 111.00  73.00   52
 18  ω   -172.00 -97.00   0.50    0.05    -- -104.50 -18.00  91.00  150
 19  ω   -109.00 -83.00   0.50    0.05    --  -54.98-120.00-106.00   52
 20  ω    -73.00 -45.00   0.50    0.05    --    0.00-178.00-150.00   56
 21  ω     -9.00  40.00   0.50    0.05    --    0.00 -99.00-150.00   98
 22  ω    -81.00 -56.00   0.50    0.05    --  -54.98-157.00  97.00   50
 23  ω    -20.00   9.00   0.50    0.05    --  -54.98  19.00 120.00   58
 24  ω    -62.00  24.00   0.50    0.05    --  -54.98  57.00   0.00  172
 25  ω    -61.00 -26.00   0.50    0.05    --  -54.98  57.00 150.00   70
 26  ω    -18.00   7.00   0.50    0.05    --  -54.98  19.00-120.00   50
 27  ω   -140.00 -90.00   0.50    0.05    --  -54.98-157.00  97.00  100
 28  ω    -30.00  21.00   0.50    0.05    --  -54.98  38.00 -60.00  102
 29  ω     -2.00  23.00   0.50    0.05    --  -54.98  57.00 150.00   50
 30  ω    -11.00  26.00   0.50    0.05    --   54.98 -19.00-150.00   74
 31  ω     43.00  79.00   0.50    0.05    --   54.98-125.00 150.00   72
 32  ω   -123.00 -97.00   0.50    0.05    -- -104.50 178.00-150.00   52
 33  ω   -126.00 -82.00   0.50    0.05    -- -104.50-111.00-150.00   88
 34  ω   -164.00-132.00   0.50    0.05    -- -104.50-111.00-150.00   64
 35  ω    -85.00 -46.00   0.50    0.05    -- -104.50 178.00-150.00   78
 36  ω   -143.00-106.00   0.50    0.05    -- -104.50 -95.00 -90.00   74
 37  ω   -147.00-114.00   0.50    0.05    -- -104.50 178.00 -60.00   66
 38  ω    -64.00 -25.00   0.50    0.05    -- -104.50  77.00-150.00   78
 39  ω   -106.00 -41.00   0.50    0.05    -- -104.50 178.00 -60.00  130
 40  ω    -81.00 -55.00   0.50    0.05    -- -104.50  77.00 -60.00   52
 41  ω    103.00 146.00   0.50    0.05    --  109.96 178.00 -90.00   86
 42  ω     67.00 103.00   0.50    0.05    --  109.96-111.00  90.00   72
 43  ω     33.00  68.00   0.50    0.05    --  109.96 -61.00-120.00   70
 44  ω     67.00 108.00   0.50    0.05    --  109.96 178.00-120.00   82
 45  ω     49.00  80.00   0.50    0.05    --  109.96 178.00 -90.00   62
 46  ω     41.00  72.00   0.50    0.05    --  109.96 -61.00 -90.00   62
 47  ω    135.00 161.00   0.50    0.05    --  109.96 111.00 -90.00   52
 48  ω     20.00  62.00   0.50    0.05    --  109.96 -95.00-180.00   84
 49  ω     88.00 125.00   0.50    0.05    --  109.96 111.00 -90.00   74
 50  ω     26.00  51.00   0.50    0.05    --  109.96 -45.00-150.00   50
 51  ω     26.00  51.00   0.50    0.05    --  109.96 -45.00  60.00   50
 52  ω     79.00 108.00   0.50    0.05    --  109.96-111.00   0.00   58
 53  ω     49.00  75.00   0.50    0.05    --  109.96 -61.00 -30.00   52
 54  ω    141.00 178.00   0.50    0.05    --  109.96 111.00   0.00   74
 55  ω     43.00  70.00   0.50    0.05    --  109.96 -61.00  90.00   54
 56  ω     92.00 138.00   0.50    0.05    --  109.96 111.00   0.00   92
 57  ω     34.00  69.00   0.50    0.05    --  109.96 -61.00  60.00   70
 58  ω    112.00 144.00   0.50    0.05    --  109.96 178.00-120.00   64
 59  ω     68.00  94.00   0.50    0.05    --  109.96 -95.00-180.00   52
 60  ω     27.00  53.00   0.50    0.05    --  109.96 -45.00 -30.00   52
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0473431000
_diffrn_orient_matrix_UB_12        0.1142514000
_diffrn_orient_matrix_UB_13        0.0430497000
_diffrn_orient_matrix_UB_21        0.0042724000
_diffrn_orient_matrix_UB_22        0.0583215000
_diffrn_orient_matrix_UB_23        -0.0899036000
_diffrn_orient_matrix_UB_31        -0.1957000000
_diffrn_orient_matrix_UB_32        -0.0263508000
_diffrn_orient_matrix_UB_33        -0.0123920000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage           0.711
_reflns_Friedel_fraction_full      1.000
_reflns_Friedel_fraction_max       0.979
_reflns_number_gt                  2656
_reflns_number_total               2689
_reflns_odcompleteness_completeness  99.79
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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           0.354
_refine_diff_density_min           -0.209
_refine_diff_density_rms           0.039
_refine_ls_abs_structure_details
;
 Flack x determined using 1098 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.14(5)
_refine_ls_extinction_coef         0.0027(10)
_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     1.095
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       161
_refine_ls_number_reflns           2689
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0360
_refine_ls_R_factor_gt             0.0357
_refine_ls_restrained_S_all        1.095
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0537P)²+0.3997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0967
_refine_ls_wR_factor_ref           0.0969
_refine_special_details            ?
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C9(H9), C11(H11)
1.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C2(H2A,H2B)
1.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C10(H10A,H10B,
 H10C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C)
;
_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
 F7 F 0.13227(16) 0.59941(13) 0.62011(9) 0.0347(3) Uani 1 1 d . . . . .
 F6 F 0.16629(17) 0.40847(12) 0.62568(8) 0.0350(4) Uani 1 1 d . . . . .
 O5 O 0.36128(16) 0.51605(12) 0.53964(8) 0.0195(3) Uani 1 1 d . . . . .
 N8 N 0.62985(19) 0.52384(14) 0.48345(9) 0.0154(3) Uani 1 1 d . . . . .
 C4 C 0.5268(2) 0.52366(16) 0.55216(11) 0.0157(4) Uani 1 1 d . . . . .
 C9 C 0.5569(2) 0.51390(16) 0.39294(11) 0.0174(4) Uani 1 1 d . . . . .
 H9 H 0.659946 0.516418 0.352837 0.021 Uiso 1 1 calc R U . . .
 C14 C 0.4432(3) 0.61533(18) 0.36827(13) 0.0247(4) Uani 1 1 d . . . . .
 H14A H 0.333786 0.612674 0.401485 0.037 Uiso 1 1 calc R U . . .
 H14B H 0.417001 0.612557 0.305751 0.037 Uiso 1 1 calc R U . . .
 H14C H 0.505531 0.685949 0.381703 0.037 Uiso 1 1 calc R U . . .
 C3 C 0.5829(2) 0.52731(17) 0.64914(11) 0.0161(4) Uani 1 1 d . . . . .
 C13 C 0.8853(3) 0.64481(19) 0.44858(13) 0.0263(5) Uani 1 1 d . . . . .
 H13A H 0.863511 0.643095 0.385630 0.039 Uiso 1 1 calc R U . . .
 H13B H 1.010803 0.654332 0.459228 0.039 Uiso 1 1 calc R U . . .
 H13C H 0.821385 0.708454 0.474695 0.039 Uiso 1 1 calc R U . . .
 C11 C 0.8235(2) 0.53352(18) 0.48935(11) 0.0190(4) Uani 1 1 d . . . . .
 H11 H 0.854664 0.536035 0.552647 0.023 Uiso 1 1 calc R U . . .
 C15 C 0.6866(3) 0.41813(18) 0.67171(13) 0.0219(4) Uani 1 1 d . . . . .
 H15A H 0.803566 0.422651 0.644262 0.026 Uiso 1 1 calc R U . . .
 H15B H 0.703694 0.414634 0.735635 0.026 Uiso 1 1 calc R U . . .
 C17 C 0.6880(3) 0.63428(18) 0.67326(13) 0.0220(4) Uani 1 1 d . . . . .
 H17A H 0.802773 0.631374 0.644996 0.033 Uiso 1 1 calc R U . . .
 H17B H 0.703233 0.637583 0.736648 0.033 Uiso 1 1 calc R U . . .
 H17C H 0.624796 0.702015 0.653495 0.033 Uiso 1 1 calc R U . . .
 C10 C 0.4698(3) 0.39944(18) 0.37721(13) 0.0243(4) Uani 1 1 d . . . . .
 H10A H 0.549300 0.338328 0.394880 0.036 Uiso 1 1 calc R U . . .
 H10B H 0.442014 0.391506 0.315127 0.036 Uiso 1 1 calc R U . . .
 H10C H 0.361892 0.394787 0.411483 0.036 Uiso 1 1 calc R U . . .
 C12 C 0.9131(3) 0.43000(19) 0.45031(13) 0.0261(5) Uani 1 1 d . . . . .
 H12A H 0.863485 0.360795 0.475854 0.039 Uiso 1 1 calc R U . . .
 H12B H 1.038640 0.433229 0.462846 0.039 Uiso 1 1 calc R U . . .
 H12C H 0.894970 0.429237 0.387058 0.039 Uiso 1 1 calc R U . . .
 C2 C 0.4045(2) 0.5290(2) 0.69744(12) 0.0231(4) Uani 1 1 d . . . . .
 H2A H 0.388599 0.602419 0.727949 0.028 Uiso 1 1 calc R U . . .
 H2B H 0.399953 0.467148 0.741154 0.028 Uiso 1 1 calc R U . . .
 C16 C 0.5968(3) 0.30898(18) 0.64164(16) 0.0318(5) Uani 1 1 d . . . . .
 H16A H 0.594133 0.306764 0.577781 0.048 Uiso 1 1 calc R U . . .
 H16B H 0.476964 0.307074 0.664225 0.048 Uiso 1 1 calc R U . . .
 H16C H 0.661590 0.243096 0.663634 0.048 Uiso 1 1 calc R U . . .
 B1 B 0.2536(3) 0.5118(2) 0.62589(14) 0.0238(5) 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
 F7 B1 1.390(3) . ?
 F6 B1 1.386(3) . ?
 O5 C4 1.284(2) . ?
 O5 B1 1.559(2) . ?
 N8 C4 1.316(2) . ?
 N8 C9 1.500(2) . ?
 N8 C11 1.488(2) . ?
 C4 C3 1.549(2) . ?
 C9 H9 1.0000 . ?
 C9 C14 1.525(3) . ?
 C9 C10 1.522(3) . ?
 C14 H14A 0.9800 . ?
 C14 H14B 0.9800 . ?
 C14 H14C 0.9800 . ?
 C3 C15 1.549(3) . ?
 C3 C17 1.538(3) . ?
 C3 C2 1.553(2) . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 C13 C11 1.526(3) . ?
 C11 H11 1.0000 . ?
 C11 C12 1.520(3) . ?
 C15 H15A 0.9900 . ?
 C15 H15B 0.9900 . ?
 C15 C16 1.528(3) . ?
 C17 H17A 0.9800 . ?
 C17 H17B 0.9800 . ?
 C17 H17C 0.9800 . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 H10C 0.9800 . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 C2 H2A 0.9900 . ?
 C2 H2B 0.9900 . ?
 C2 B1 1.606(3) . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 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
 C4 O5 B1 113.37(14) . . ?
 C4 N8 C9 121.20(15) . . ?
 C4 N8 C11 123.20(14) . . ?
 C11 N8 C9 115.61(13) . . ?
 O5 C4 N8 118.11(15) . . ?
 O5 C4 C3 114.76(15) . . ?
 N8 C4 C3 127.09(16) . . ?
 N8 C9 H9 105.9 . . ?
 N8 C9 C14 112.38(15) . . ?
 N8 C9 C10 112.24(15) . . ?
 C14 C9 H9 105.9 . . ?
 C10 C9 H9 105.9 . . ?
 C10 C9 C14 113.76(16) . . ?
 C9 C14 H14A 109.5 . . ?
 C9 C14 H14B 109.5 . . ?
 C9 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 C4 C3 C15 109.49(15) . . ?
 C4 C3 C2 102.42(14) . . ?
 C15 C3 C2 110.74(16) . . ?
 C17 C3 C4 113.48(15) . . ?
 C17 C3 C15 110.92(15) . . ?
 C17 C3 C2 109.51(16) . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C11 C13 H13A 109.5 . . ?
 C11 C13 H13B 109.5 . . ?
 C11 C13 H13C 109.5 . . ?
 N8 C11 C13 110.43(16) . . ?
 N8 C11 H11 107.4 . . ?
 N8 C11 C12 111.31(16) . . ?
 C13 C11 H11 107.4 . . ?
 C12 C11 C13 112.71(16) . . ?
 C12 C11 H11 107.4 . . ?
 C3 C15 H15A 108.9 . . ?
 C3 C15 H15B 108.9 . . ?
 H15A C15 H15B 107.7 . . ?
 C16 C15 C3 113.52(16) . . ?
 C16 C15 H15A 108.9 . . ?
 C16 C15 H15B 108.9 . . ?
 C3 C17 H17A 109.5 . . ?
 C3 C17 H17B 109.5 . . ?
 C3 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 C9 C10 H10A 109.5 . . ?
 C9 C10 H10B 109.5 . . ?
 C9 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 C11 C12 H12A 109.5 . . ?
 C11 C12 H12B 109.5 . . ?
 C11 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C3 C2 H2A 110.2 . . ?
 C3 C2 H2B 110.2 . . ?
 C3 C2 B1 107.72(15) . . ?
 H2A C2 H2B 108.5 . . ?
 B1 C2 H2A 110.2 . . ?
 B1 C2 H2B 110.2 . . ?
 C15 C16 H16A 109.5 . . ?
 C15 C16 H16B 109.5 . . ?
 C15 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 F7 B1 O5 105.94(16) . . ?
 F7 B1 C2 115.46(18) . . ?
 F6 B1 F7 109.19(17) . . ?
 F6 B1 O5 106.31(16) . . ?
 F6 B1 C2 117.28(19) . . ?
 O5 B1 C2 101.28(14) . . ?

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
 O5 C4 C3 C15 113.49(19) . . . . ?
 O5 C4 C3 C17 -122.00(19) . . . . ?
 O5 C4 C3 C2 -4.1(2) . . . . ?
 N8 C4 C3 C15 -64.2(2) . . . . ?
 N8 C4 C3 C17 60.4(3) . . . . ?
 N8 C4 C3 C2 178.28(19) . . . . ?
 C4 O5 B1 F7 125.08(18) . . . . ?
 C4 O5 B1 F6 -118.83(18) . . . . ?
 C4 O5 B1 C2 4.2(2) . . . . ?
 C4 N8 C9 C14 64.6(2) . . . . ?
 C4 N8 C9 C10 -65.1(2) . . . . ?
 C4 N8 C11 C13 -114.41(19) . . . . ?
 C4 N8 C11 C12 119.61(19) . . . . ?
 C4 C3 C15 C16 -48.7(2) . . . . ?
 C4 C3 C2 B1 6.4(2) . . . . ?
 C9 N8 C4 O5 -0.8(3) . . . . ?
 C9 N8 C4 C3 176.78(18) . . . . ?
 C9 N8 C11 C13 65.7(2) . . . . ?
 C9 N8 C11 C12 -60.3(2) . . . . ?
 C3 C2 B1 F7 -120.37(19) . . . . ?
 C3 C2 B1 F6 108.7(2) . . . . ?
 C3 C2 B1 O5 -6.5(2) . . . . ?
 C11 N8 C4 O5 179.30(18) . . . . ?
 C11 N8 C4 C3 -3.1(3) . . . . ?
 C11 N8 C9 C14 -115.49(18) . . . . ?
 C11 N8 C9 C10 114.78(18) . . . . ?
 C15 C3 C2 B1 -110.27(19) . . . . ?
 C17 C3 C15 C16 -174.65(17) . . . . ?
 C17 C3 C2 B1 127.10(18) . . . . ?
 C2 C3 C15 C16 63.5(2) . . . . ?
 B1 O5 C4 N8 177.67(17) . . . . ?
 B1 O5 C4 C3 -0.2(2) . . . . ?

_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  1.385
_oxdiff_exptl_absorpt_empirical_full_min  0.500
