# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
# 
#######################################################################

data_TFAB_Ammonia_crown18_0m
_database_code_depnum_ccdc_archive 'CCDC 2175383'
loop_
_audit_author_name
_audit_author_address
'Zeller Matthias'
;Purdue Universsity
United States of America
;
_audit_update_record             
;
2022-05-27 deposited with the CCDC.	2022-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H24 O6, C2 H5 B F3 N O2'
_chemical_formula_sum            'C14 H29 B F3 N O8'
_chemical_formula_weight         407.19

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   13.3739(17)
_cell_length_b                   17.908(2)
_cell_length_c                   8.4752(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.311(4)
_cell_angle_gamma                90
_cell_volume                     2013.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2685
_cell_measurement_theta_min      2.9287
_cell_measurement_theta_max      30.3300

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.123
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6680
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            14781
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.929
_diffrn_reflns_theta_max         30.524
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             6002
_reflns_number_gt                3917
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.956
_reflns_Friedel_fraction_max     0.958
_reflns_Friedel_fraction_full    0.975

_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.
;

_computing_data_collection       'Apex4 v2022.10-RC10 (Bruker, 2022)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1275 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Positions of boron and nitrogen bound hydrogen atoms were freely 
refined. 

The CF3 group was refined as disordered by rotation. The two 
disordered moieties were restrained to have similar geometries. Uij 
components of ADPs for disordered atoms closer to each other than 
2.0 Angstrom were restrained to be similar. Subject to these conditions 
the occupancy ratio refined to 0.724(14) to 0.276(14). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+0.1497P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1367 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(6)
_chemical_absolute_configuration ukn
_refine_ls_number_reflns         6002
_refine_ls_number_parameters     296
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C2 C 0.5237(6) 0.5638(4) 0.4599(9) 0.0369(16) Uani 0.724(14) 1 d D U P A 1
F1 F 0.4830(8) 0.4964(4) 0.4596(11) 0.074(2) Uani 0.724(14) 1 d D U P A 1
F2 F 0.5211(6) 0.5844(3) 0.3090(6) 0.0657(17) Uani 0.724(14) 1 d D U P A 1
F3 F 0.6201(4) 0.5523(4) 0.5134(11) 0.086(3) Uani 0.724(14) 1 d D U P A 1
C2B C 0.5282(18) 0.5615(13) 0.478(3) 0.052(5) Uani 0.276(14) 1 d D U P A 2
F1B F 0.4664(17) 0.5126(12) 0.407(3) 0.073(5) Uani 0.276(14) 1 d D U P A 2
F2B F 0.5779(17) 0.5908(6) 0.372(2) 0.071(4) Uani 0.276(14) 1 d D U P A 2
F3B F 0.5971(12) 0.5401(8) 0.595(2) 0.072(4) Uani 0.276(14) 1 d D U P A 2
O1 O 0.51290(19) 0.68433(11) 0.5594(3) 0.0380(5) Uani 1 1 d . . . . .
O2 O 0.4027(3) 0.59824(17) 0.6250(4) 0.0727(10) Uani 1 1 d . . . . .
O3 O 0.37195(17) 0.79760(12) 0.2506(2) 0.0312(5) Uani 1 1 d . . . . .
O4 O 0.28536(16) 0.88848(10) 0.4714(2) 0.0279(5) Uani 1 1 d . . . . .
O5 O 0.41252(17) 0.93479(10) 0.7560(2) 0.0285(5) Uani 1 1 d . . . . .
O6 O 0.62567(17) 0.94568(11) 0.7537(2) 0.0275(4) Uani 1 1 d . . . . .
O7 O 0.70956(17) 0.85995(11) 0.5221(2) 0.0295(5) Uani 1 1 d . . . . .
O8 O 0.57984(17) 0.82871(11) 0.2340(2) 0.0282(5) Uani 1 1 d . . . . .
N1 N 0.4968(2) 0.82073(14) 0.5580(3) 0.0241(5) Uani 1 1 d . . . . .
H1A H 0.457(3) 0.8190(18) 0.463(4) 0.036 Uiso 1 1 d . U . . .
H1B H 0.564(3) 0.8274(19) 0.540(4) 0.036 Uiso 1 1 d . U . . .
H1C H 0.481(3) 0.861(2) 0.602(4) 0.036 Uiso 1 1 d . U . . .
C1 C 0.4719(3) 0.61975(18) 0.5595(4) 0.0333(7) Uani 1 1 d D . . . .
C3 C 0.2699(2) 0.82177(17) 0.2254(4) 0.0327(7) Uani 1 1 d . . . . .
H3A H 0.228324 0.784859 0.159376 0.039 Uiso 1 1 calc R U . . .
H3B H 0.265141 0.870241 0.168787 0.039 Uiso 1 1 calc R U . . .
C4 C 0.2323(3) 0.82980(17) 0.3831(4) 0.0337(7) Uani 1 1 d . . . . .
H4A H 0.159227 0.841116 0.367194 0.040 Uiso 1 1 calc R U . . .
H4B H 0.242290 0.782358 0.442972 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2525(2) 0.89781(17) 0.6224(4) 0.0309(7) Uani 1 1 d . . . . .
H5A H 0.262203 0.850791 0.683861 0.037 Uiso 1 1 calc R U . . .
H5B H 0.179782 0.910386 0.609380 0.037 Uiso 1 1 calc R U . . .
C6 C 0.3122(3) 0.95959(16) 0.7100(4) 0.0310(7) Uani 1 1 d . . . . .
H6A H 0.312489 1.003990 0.640448 0.037 Uiso 1 1 calc R U . . .
H6B H 0.280864 0.973833 0.805367 0.037 Uiso 1 1 calc R U . . .
C7 C 0.4748(3) 0.98969(16) 0.8421(4) 0.0337(7) Uani 1 1 d . . . . .
H7A H 0.444412 1.005557 0.937344 0.040 Uiso 1 1 calc R U . . .
H7B H 0.480794 1.034069 0.774328 0.040 Uiso 1 1 calc R U . . .
C8 C 0.5760(3) 0.95666(18) 0.8907(3) 0.0338(7) Uani 1 1 d . . . . .
H8A H 0.616391 0.990471 0.966223 0.041 Uiso 1 1 calc R U . . .
H8B H 0.568874 0.908281 0.944730 0.041 Uiso 1 1 calc R U . . .
C9 C 0.7168(3) 0.90599(18) 0.7872(4) 0.0334(7) Uani 1 1 d . . . . .
H9A H 0.703065 0.854588 0.821597 0.040 Uiso 1 1 calc R U . . .
H9B H 0.760810 0.930889 0.874359 0.040 Uiso 1 1 calc R U . . .
C10 C 0.7686(2) 0.90354(18) 0.6400(4) 0.0338(7) Uani 1 1 d . . . . .
H10A H 0.776515 0.954811 0.599673 0.041 Uiso 1 1 calc R U . . .
H10B H 0.836459 0.881178 0.665073 0.041 Uiso 1 1 calc R U . . .
C11 C 0.7395(3) 0.86810(17) 0.3676(3) 0.0313(7) Uani 1 1 d . . . . .
H11A H 0.813179 0.860551 0.372675 0.038 Uiso 1 1 calc R U . . .
H11B H 0.723227 0.919033 0.326744 0.038 Uiso 1 1 calc R U . . .
C12 C 0.6851(3) 0.81179(18) 0.2597(4) 0.0337(7) Uani 1 1 d . . . . .
H12A H 0.712583 0.811674 0.156646 0.040 Uiso 1 1 calc R U . . .
H12B H 0.695137 0.761451 0.307345 0.040 Uiso 1 1 calc R U . . .
C13 C 0.5241(3) 0.77126(17) 0.1457(4) 0.0353(8) Uani 1 1 d . . . . .
H13A H 0.527724 0.724645 0.209012 0.042 Uiso 1 1 calc R U . . .
H13B H 0.553519 0.761358 0.046334 0.042 Uiso 1 1 calc R U . . .
C14 C 0.4167(3) 0.79494(18) 0.1068(4) 0.0356(8) Uani 1 1 d . . . . .
H14A H 0.413261 0.844774 0.055873 0.043 Uiso 1 1 calc R U . . .
H14B H 0.379925 0.758975 0.031930 0.043 Uiso 1 1 calc R U . . .
B1 B 0.4770(4) 0.7487(2) 0.6565(4) 0.0373(9) Uani 1 1 d . . . . .
H1D H 0.524(3) 0.7522(19) 0.770(5) 0.045 Uiso 1 1 d . U . . .
H1E H 0.393(3) 0.748(2) 0.662(4) 0.045 Uiso 1 1 d . U . . .


_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
C2 F1 1.323(8) . ?
C2 F2 1.327(8) . ?
C2 F3 1.327(8) . ?
C2 C1 1.532(8) . ?
C2B F2B 1.29(2) . ?
C2B F1B 1.30(2) . ?
C2B F3B 1.32(2) . ?
C2B C1 1.50(2) . ?
O1 C1 1.280(4) . ?
O1 B1 1.529(4) . ?
O2 C1 1.201(4) . ?
O3 C3 1.422(4) . ?
O3 C14 1.425(4) . ?
O4 C5 1.415(4) . ?
O4 C4 1.426(3) . ?
O5 C6 1.420(4) . ?
O5 C7 1.427(3) . ?
O6 C9 1.409(4) . ?
O6 C8 1.423(4) . ?
O7 C11 1.424(4) . ?
O7 C10 1.425(4) . ?
O8 C13 1.425(4) . ?
O8 C12 1.429(4) . ?
N1 B1 1.577(5) . ?
N1 H1A 0.91(4) . ?
N1 H1B 0.93(4) . ?
N1 H1C 0.86(4) . ?
C3 C4 1.494(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.504(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.487(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.503(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.488(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.494(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
B1 H1D 1.09(4) . ?
B1 H1E 1.13(4) . ?

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
F1 C2 F2 107.0(6) . . ?
F1 C2 F3 104.0(7) . . ?
F2 C2 F3 106.1(7) . . ?
F1 C2 C1 112.5(7) . . ?
F2 C2 C1 113.0(5) . . ?
F3 C2 C1 113.6(6) . . ?
F2B C2B F1B 108(2) . . ?
F2B C2B F3B 105.4(18) . . ?
F1B C2B F3B 120(2) . . ?
F2B C2B C1 111.6(17) . . ?
F1B C2B C1 110.7(19) . . ?
F3B C2B C1 101.7(15) . . ?
C1 O1 B1 121.1(3) . . ?
C3 O3 C14 112.4(2) . . ?
C5 O4 C4 111.8(2) . . ?
C6 O5 C7 113.2(2) . . ?
C9 O6 C8 112.8(2) . . ?
C11 O7 C10 113.1(2) . . ?
C13 O8 C12 111.5(2) . . ?
B1 N1 H1A 109(2) . . ?
B1 N1 H1B 115(2) . . ?
H1A N1 H1B 109(3) . . ?
B1 N1 H1C 114(2) . . ?
H1A N1 H1C 105(3) . . ?
H1B N1 H1C 105(3) . . ?
O2 C1 O1 130.2(3) . . ?
O2 C1 C2B 116.7(10) . . ?
O1 C1 C2B 112.7(10) . . ?
O2 C1 C2 118.3(4) . . ?
O1 C1 C2 111.5(4) . . ?
O3 C3 C4 108.7(2) . . ?
O3 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
O3 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
O4 C4 C3 109.8(2) . . ?
O4 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
O4 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
O4 C5 C6 109.1(3) . . ?
O4 C5 H5A 109.9 . . ?
C6 C5 H5A 109.9 . . ?
O4 C5 H5B 109.9 . . ?
C6 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
O5 C6 C5 109.2(2) . . ?
O5 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
O5 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
O5 C7 C8 108.6(2) . . ?
O5 C7 H7A 110.0 . . ?
C8 C7 H7A 110.0 . . ?
O5 C7 H7B 110.0 . . ?
C8 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
O6 C8 C7 109.4(2) . . ?
O6 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
O6 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
O6 C9 C10 109.0(2) . . ?
O6 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
O6 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O7 C10 C9 109.0(3) . . ?
O7 C10 H10A 109.9 . . ?
C9 C10 H10A 109.9 . . ?
O7 C10 H10B 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
O7 C11 C12 108.8(3) . . ?
O7 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 . . ?
O7 C11 H11B 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
O8 C12 C11 110.2(2) . . ?
O8 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
O8 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
O8 C13 C14 109.6(2) . . ?
O8 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 . . ?
O8 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
O3 C14 C13 108.5(2) . . ?
O3 C14 H14A 110.0 . . ?
C13 C14 H14A 110.0 . . ?
O3 C14 H14B 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
O1 B1 N1 104.3(3) . . ?
O1 B1 H1D 110(2) . . ?
N1 B1 H1D 108(2) . . ?
O1 B1 H1E 113.2(18) . . ?
N1 B1 H1E 105.6(18) . . ?
H1D B1 H1E 116(3) . . ?

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
B1 O1 C1 O2 1.8(6) . . . . ?
B1 O1 C1 C2B -170.9(10) . . . . ?
B1 O1 C1 C2 -177.4(4) . . . . ?
F2B C2B C1 O2 159.7(15) . . . . ?
F1B C2B C1 O2 40(2) . . . . ?
F3B C2B C1 O2 -88.4(16) . . . . ?
F2B C2B C1 O1 -27(2) . . . . ?
F1B C2B C1 O1 -146.6(17) . . . . ?
F3B C2B C1 O1 85.3(16) . . . . ?
F1 C2 C1 O2 0.1(8) . . . . ?
F2 C2 C1 O2 121.4(7) . . . . ?
F3 C2 C1 O2 -117.6(7) . . . . ?
F1 C2 C1 O1 179.4(6) . . . . ?
F2 C2 C1 O1 -59.4(7) . . . . ?
F3 C2 C1 O1 61.6(8) . . . . ?
C14 O3 C3 C4 -174.7(2) . . . . ?
C5 O4 C4 C3 -179.7(2) . . . . ?
O3 C3 C4 O4 65.6(3) . . . . ?
C4 O4 C5 C6 179.2(2) . . . . ?
C7 O5 C6 C5 -179.2(2) . . . . ?
O4 C5 C6 O5 -71.2(3) . . . . ?
C6 O5 C7 C8 177.3(3) . . . . ?
C9 O6 C8 C7 -172.5(2) . . . . ?
O5 C7 C8 O6 69.3(3) . . . . ?
C8 O6 C9 C10 -174.6(2) . . . . ?
C11 O7 C10 C9 166.5(2) . . . . ?
O6 C9 C10 O7 -66.3(3) . . . . ?
C10 O7 C11 C12 171.0(2) . . . . ?
C13 O8 C12 C11 -173.4(2) . . . . ?
O7 C11 C12 O8 67.7(3) . . . . ?
C12 O8 C13 C14 -174.0(3) . . . . ?
C3 O3 C14 C13 178.4(2) . . . . ?
O8 C13 C14 O3 -68.3(3) . . . . ?
C1 O1 B1 N1 -149.2(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A O3 0.91(4) 2.04(4) 2.940(3) 171(3) . yes
N1 H1A O4 0.91(4) 2.62(4) 3.079(3) 112(3) . yes
N1 H1B O7 0.93(4) 2.06(4) 2.983(3) 170(3) . yes
N1 H1C O5 0.86(4) 2.14(4) 2.957(3) 159(3) . yes
N1 H1C O6 0.86(4) 2.65(4) 3.162(3) 120(3) . yes
C3 H3B F3B^b 0.99 2.77 3.468(16) 128.2 4_464 yes
C5 H5B F3^a 0.99 2.76 3.351(7) 119.1 3_455 yes
C11 H11A O2 0.99 2.65 3.240(4) 118.4 4_564 yes

_refine_diff_density_max         0.375
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.042



