# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_final
_database_code_depnum_ccdc_archive 'CCDC 1880096'
_audit_update_record             
;
2018-11-20 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;
_audit_creation_date             2018-10-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
'tert-butyl 5-butyl-3-oxo-4-(trifluoro-l4-boraneyl)-3,6-dihydropyridine-1(2H)-carboxylate, potassium salt'
_chemical_formula_moiety         'C13 H18 B F3 K N O3'
_chemical_formula_sum            'C13 H18 B F3 K N O3'
_chemical_formula_weight         343.19
_chemical_melting_point          428-430
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.296(3)
_cell_length_b                   5.8346(10)
_cell_length_c                   21.585(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.096(7)
_cell_angle_gamma                90
_cell_volume                     1630.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4980
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1337 before and 0.0783 after correction. The Ratio of minimum to maximum transmission is 0.7768. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18485
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.612
_diffrn_reflns_theta_min         2.759
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2397
_reflns_number_total             3340
_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       'SAINT V8.30C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.30C (?, 2016)'
_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         0.477
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.054
_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)+(0.0854P)²+0.3190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1513
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C5(H5A,H5B)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C12(H12A,H12B,H12C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.47152(4) 0.21071(10) 0.67807(3) 0.0208(2) Uani 1 1 d . . . . .
F3 F 0.37601(13) 0.0952(3) 0.26606(8) 0.0293(4) Uani 1 1 d . . . . .
F1 F 0.36719(12) 0.4837(3) 0.27012(8) 0.0288(4) Uani 1 1 d . . . . .
F2 F 0.50037(12) 0.2972(3) 0.33199(10) 0.0368(5) Uani 1 1 d . . . . .
O3 O 0.18447(13) 0.5399(3) 0.53119(9) 0.0219(4) Uani 1 1 d . . . . .
O2 O 0.30869(15) 0.3032(3) 0.58657(9) 0.0252(5) Uani 1 1 d . . . . .
O1 O 0.43644(15) -0.0435(3) 0.41184(10) 0.0279(5) Uani 1 1 d . . . . .
N1 N 0.26258(18) 0.2917(4) 0.47932(12) 0.0258(6) Uani 1 1 d . . . . .
C4 C 0.24070(19) 0.3649(4) 0.36466(13) 0.0159(5) Uani 1 1 d . . . . .
C3 C 0.33175(19) 0.2641(4) 0.36428(13) 0.0163(6) Uani 1 1 d . . . . .
C7 C 0.17624(19) 0.4950(4) 0.31056(13) 0.0178(6) Uani 1 1 d . . . . .
C2 C 0.37304(19) 0.1038(5) 0.41645(13) 0.0191(6) Uani 1 1 d . . . . .
C10 C 0.25585(19) 0.3726(5) 0.53677(13) 0.0179(6) Uani 1 1 d . . . . .
C11 C 0.1580(2) 0.6444(5) 0.58812(13) 0.0190(6) Uani 1 1 d . . . . .
C1 C 0.3316(2) 0.1007(5) 0.47624(14) 0.0260(7) Uani 1 1 d . . . . .
H1A H 0.2941 -0.0449 0.4780 0.031 Uiso 1 1 calc R . . . .
H1B H 0.3903 0.1060 0.5138 0.031 Uiso 1 1 calc R . . . .
C5 C 0.1894(2) 0.3472(5) 0.42042(14) 0.0258(7) Uani 1 1 d . . . . .
H5A H 0.1554 0.4948 0.4255 0.031 Uiso 1 1 calc R . . . .
H5B H 0.1353 0.2274 0.4113 0.031 Uiso 1 1 calc R . . . .
C8 C 0.1166(2) 0.3872(6) 0.26271(15) 0.0292(7) Uani 1 1 d . . . . .
C13 C 0.2511(2) 0.7532(5) 0.63098(16) 0.0300(7) Uani 1 1 d . . . . .
H13A H 0.2978 0.6332 0.6524 0.045 Uiso 1 1 calc GR . . . .
H13B H 0.2289 0.8485 0.6628 0.045 Uiso 1 1 calc GR . . . .
H13C H 0.2871 0.8488 0.6055 0.045 Uiso 1 1 calc GR . . . .
C14 C 0.0801(2) 0.8243(5) 0.55763(15) 0.0272(7) Uani 1 1 d . . . . .
H14A H 0.1129 0.9321 0.5335 0.041 Uiso 1 1 calc GR . . . .
H14B H 0.0555 0.9075 0.5908 0.041 Uiso 1 1 calc GR . . . .
H14C H 0.0216 0.7497 0.5289 0.041 Uiso 1 1 calc GR . . . .
C12 C 0.1086(2) 0.4638(5) 0.62180(16) 0.0314(7) Uani 1 1 d . . . . .
H12A H 0.0513 0.3917 0.5914 0.047 Uiso 1 1 calc GR . . . .
H12B H 0.0824 0.5354 0.6561 0.047 Uiso 1 1 calc GR . . . .
H12C H 0.1600 0.3473 0.6397 0.047 Uiso 1 1 calc GR . . . .
C9 C 0.1804(3) 0.7505(5) 0.31475(18) 0.0364(8) Uani 1 1 d . . . . .
H9A H 0.1645 0.7997 0.3549 0.055 Uiso 1 1 calc GR . . . .
H9B H 0.1298 0.8163 0.2790 0.055 Uiso 1 1 calc GR . . . .
H9C H 0.2498 0.8032 0.3131 0.055 Uiso 1 1 calc GR . . . .
B1 B 0.3932(2) 0.2856(5) 0.30737(16) 0.0196(7) Uani 1 1 d . . . . .
H8A H 0.071(2) 0.480(5) 0.2285(15) 0.024(8) Uiso 1 1 d . . . . .
H8B H 0.121(3) 0.217(6) 0.2642(18) 0.041(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 F3 2.7560(17) 4_566 ?
K1 F3 2.7644(18) 3_656 ?
K1 F1 2.8996(18) 4_566 ?
K1 F1 2.8183(19) 3_666 ?
K1 F2 3.001(2) 3_656 ?
K1 F2 3.257(2) 4_566 ?
K1 F2 2.910(2) 3_666 ?
K1 O2 2.635(2) . ?
K1 O1 2.700(2) 3_656 ?
K1 B1 3.192(3) 4_566 ?
K1 B1 3.423(3) 3_666 ?
K1 B1 3.386(3) 3_656 ?
F3 K1 2.7559(17) 4_565 ?
F3 K1 2.7644(18) 3_656 ?
F3 B1 1.410(4) . ?
F1 K1 2.8182(18) 3_666 ?
F1 K1 2.8996(17) 4_565 ?
F1 B1 1.406(4) . ?
F2 K1 3.001(2) 3_656 ?
F2 K1 3.257(2) 4_565 ?
F2 K1 2.910(2) 3_666 ?
F2 B1 1.405(3) . ?
O3 C10 1.348(3) . ?
O3 C11 1.484(3) . ?
O2 C10 1.213(3) . ?
O1 K1 2.700(2) 3_656 ?
O1 C2 1.224(3) . ?
N1 C10 1.348(3) . ?
N1 C1 1.455(3) . ?
N1 C5 1.452(4) . ?
C4 C3 1.347(3) . ?
C4 C7 1.490(4) . ?
C4 C5 1.516(4) . ?
C3 C2 1.471(4) . ?
C3 B1 1.627(4) . ?
C7 C8 1.311(4) . ?
C7 C9 1.494(4) . ?
C2 C1 1.514(4) . ?
C11 C13 1.507(4) . ?
C11 C14 1.516(4) . ?
C11 C12 1.512(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C8 H8A 1.00(3) . ?
C8 H8B 0.99(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
B1 K1 3.192(3) 4_565 ?
B1 K1 3.423(3) 3_666 ?
B1 K1 3.386(3) 3_656 ?

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
F3 K1 F3 111.81(4) 4_566 3_656 ?
F3 K1 F1 47.30(5) 4_566 4_566 ?
F3 K1 F1 83.95(5) 4_566 3_666 ?
F3 K1 F1 79.55(5) 3_656 3_666 ?
F3 K1 F1 82.30(5) 3_656 4_566 ?
F3 K1 F2 74.52(5) 4_566 3_666 ?
F3 K1 F2 125.15(5) 3_656 3_666 ?
F3 K1 F2 45.81(5) 3_656 3_656 ?
F3 K1 F2 122.69(5) 4_566 3_656 ?
F3 K1 F2 43.04(5) 4_566 4_566 ?
F3 K1 F2 68.94(5) 3_656 4_566 ?
F3 K1 B1 127.27(7) 4_566 3_656 ?
F3 K1 B1 88.58(7) 3_656 4_566 ?
F3 K1 B1 23.89(7) 3_656 3_656 ?
F3 K1 B1 84.17(6) 4_566 3_666 ?
F3 K1 B1 26.13(7) 4_566 4_566 ?
F3 K1 B1 101.31(7) 3_656 3_666 ?
F1 K1 F1 114.50(4) 3_666 4_566 ?
F1 K1 F2 46.07(5) 3_666 3_666 ?
F1 K1 F2 75.53(5) 4_566 3_656 ?
F1 K1 F2 42.23(5) 4_566 4_566 ?
F1 K1 F2 72.61(5) 3_666 4_566 ?
F1 K1 F2 121.77(5) 4_566 3_666 ?
F1 K1 F2 123.88(5) 3_666 3_656 ?
F1 K1 B1 91.05(7) 3_666 4_566 ?
F1 K1 B1 126.58(7) 4_566 3_666 ?
F1 K1 B1 99.43(7) 3_666 3_656 ?
F1 K1 B1 85.90(6) 4_566 3_656 ?
F1 K1 B1 23.58(6) 3_666 3_666 ?
F1 K1 B1 26.12(6) 4_566 4_566 ?
F2 K1 F2 161.58(7) 3_666 3_656 ?
F2 K1 F2 95.90(6) 3_666 4_566 ?
F2 K1 F2 94.12(5) 3_656 4_566 ?
F2 K1 B1 97.55(7) 3_666 4_566 ?
F2 K1 B1 24.48(6) 3_656 3_656 ?
F2 K1 B1 23.92(6) 3_666 3_666 ?
F2 K1 B1 141.55(6) 3_656 3_666 ?
F2 K1 B1 98.08(7) 3_656 4_566 ?
F2 K1 B1 87.47(7) 4_566 3_656 ?
F2 K1 B1 88.89(7) 4_566 3_666 ?
F2 K1 B1 140.92(7) 3_666 3_656 ?
O2 K1 F3 148.88(6) . 3_656 ?
O2 K1 F3 90.21(6) . 4_566 ?
O2 K1 F1 126.16(6) . 3_666 ?
O2 K1 F1 98.88(6) . 4_566 ?
O2 K1 F2 130.87(5) . 4_566 ?
O2 K1 F2 104.04(6) . 3_656 ?
O2 K1 F2 80.77(6) . 3_666 ?
O2 K1 O1 87.96(6) . 3_656 ?
O2 K1 B1 106.18(7) . 4_566 ?
O2 K1 B1 102.62(7) . 3_666 ?
O2 K1 B1 125.01(8) . 3_656 ?
O1 K1 F3 176.71(6) 3_656 4_566 ?
O1 K1 F3 70.93(6) 3_656 3_656 ?
O1 K1 F1 135.75(6) 3_656 4_566 ?
O1 K1 F1 94.92(6) 3_656 3_666 ?
O1 K1 F2 139.47(5) 3_656 4_566 ?
O1 K1 F2 60.47(6) 3_656 3_656 ?
O1 K1 F2 102.47(6) 3_656 3_666 ?
O1 K1 B1 93.55(7) 3_656 3_666 ?
O1 K1 B1 157.14(8) 3_656 4_566 ?
O1 K1 B1 55.94(7) 3_656 3_656 ?
B1 K1 F2 25.14(6) 4_566 4_566 ?
B1 K1 B1 100.52(8) 4_566 3_666 ?
B1 K1 B1 117.96(9) 3_656 3_666 ?
B1 K1 B1 101.32(8) 4_566 3_656 ?
K1 F3 K1 99.15(5) 4_565 3_656 ?
B1 F3 K1 103.58(16) . 3_656 ?
B1 F3 K1 94.48(15) . 4_565 ?
K1 F1 K1 94.60(5) 3_666 4_565 ?
B1 F1 K1 88.65(14) . 4_565 ?
B1 F1 K1 103.11(16) . 3_666 ?
K1 F2 K1 85.72(5) 3_666 4_565 ?
K1 F2 K1 84.26(5) 3_656 4_565 ?
K1 F2 K1 161.58(7) 3_666 3_656 ?
B1 F2 K1 74.84(16) . 4_565 ?
B1 F2 K1 98.98(15) . 3_666 ?
B1 F2 K1 93.26(15) . 3_656 ?
C10 O3 C11 121.2(2) . . ?
C10 O2 K1 160.98(18) . . ?
C2 O1 K1 138.16(18) . 3_656 ?
C10 N1 C1 118.9(2) . . ?
C10 N1 C5 123.8(2) . . ?
C5 N1 C1 115.8(2) . . ?
C3 C4 C7 125.1(2) . . ?
C3 C4 C5 122.8(2) . . ?
C7 C4 C5 112.0(2) . . ?
C4 C3 C2 116.9(2) . . ?
C4 C3 B1 125.2(2) . . ?
C2 C3 B1 117.6(2) . . ?
C4 C7 C9 117.0(3) . . ?
C8 C7 C4 120.7(3) . . ?
C8 C7 C9 122.3(3) . . ?
O1 C2 C3 121.9(2) . . ?
O1 C2 C1 116.8(2) . . ?
C3 C2 C1 121.0(2) . . ?
O3 C10 N1 111.3(2) . . ?
O2 C10 O3 125.2(2) . . ?
O2 C10 N1 123.5(2) . . ?
O3 C11 C13 111.4(2) . . ?
O3 C11 C14 101.1(2) . . ?
O3 C11 C12 108.8(2) . . ?
C13 C11 C14 111.1(2) . . ?
C13 C11 C12 112.6(3) . . ?
C12 C11 C14 111.3(2) . . ?
N1 C1 C2 112.6(2) . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
N1 C5 C4 112.2(2) . . ?
N1 C5 H5A 109.2 . . ?
N1 C5 H5B 109.2 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C7 C8 H8A 118.6(17) . . ?
C7 C8 H8B 116(2) . . ?
H8A C8 H8B 126(3) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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 . . ?
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 . . ?
K1 B1 K1 79.36(7) 4_565 3_656 ?
K1 B1 K1 117.96(9) 3_656 3_666 ?
K1 B1 K1 78.80(7) 4_565 3_666 ?
F3 B1 K1 59.39(13) . 4_565 ?
F3 B1 K1 137.81(18) . 3_666 ?
F3 B1 K1 52.53(12) . 3_656 ?
F3 B1 C3 112.3(2) . . ?
F1 B1 K1 144.40(18) . 3_656 ?
F1 B1 K1 53.31(13) . 3_666 ?
F1 B1 K1 65.24(13) . 4_565 ?
F1 B1 F3 107.6(2) . . ?
F1 B1 C3 113.2(2) . . ?
F2 B1 K1 57.10(13) . 3_666 ?
F2 B1 K1 80.02(15) . 4_565 ?
F2 B1 K1 62.26(13) . 3_656 ?
F2 B1 F3 106.4(2) . . ?
F2 B1 F1 105.9(2) . . ?
F2 B1 C3 111.0(2) . . ?
C3 B1 K1 168.4(2) . 4_565 ?
C3 B1 K1 109.88(17) . 3_666 ?
C3 B1 K1 102.20(16) . 3_656 ?

_olex2_submission_special_instructions 'No special instructions were received'
