# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_h-bf4_112k
_database_code_depnum_ccdc_archive 'CCDC 2347881'
loop_
_audit_author_name
_audit_author_address
'Jumpei Moriguchi'
;Graduate School of Sciences and Technology for Innovation, Yamaguchi University
Japan
;
_audit_update_record             
;
2024-05-30 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_audit_creation_date             2024-05-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(B F4), 2(C3 H7 N2), H4 N'
_chemical_formula_sum            'C6 H18 B3 F12 N5'
_chemical_formula_weight         420.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         C6H18N3B3F12
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'
N N 0.0061 0.0033 '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                   14.3261(2)
_cell_length_b                   14.3261(2)
_cell_length_c                   28.6549(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5881.0(2)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    15663
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      30.8100
_cell_measurement_theta_min      2.4650
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    1.901
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3392
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
16 3 -24 0.0669
17 -10 -6 0.0605
-5 -14 27 0.0151
-17 10 6 0.0322
1 13 -30 0.0513
-1 -12 32 0.0154
-9 -13 -25 0.0114
1 1 2 0.0283

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
16.1436 2.5543 -23.7103 -0.0190 -0.8150 0.5791
17.2062 -10.1016 -6.3398 -0.0252 -0.9862 -0.1633
-5.0521 -14.1044 27.0614 0.0008 0.1330 -0.9911
-17.0931 10.3712 5.8021 0.0252 0.9828 0.1827
1.1734 13.1877 -30.4778 0.1729 -0.0071 0.9849
-0.5946 -12.3464 31.9194 -0.2334 0.0085 -0.9723
-9.3026 -12.9597 -24.8030 0.9876 -0.0244 -0.1553
1.0004 0.9997 1.9987 -0.0842 -0.0098 0.0125

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            30780
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.342
_diffrn_reflns_theta_min         1.589
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  60.00   0.25   30.00    --   -5.57  67.00-134.00  324
  2  ω    -70.00  10.00   0.25   30.00    --   -5.57 -67.00  91.00  320
  3  ω    -17.00  29.00   0.25   30.00    --   -5.57 -99.00 -60.00  184
  4  ω     -4.00  77.00   0.25   30.00    --    6.51  38.00 -30.00  324
  5  ω    -17.00  41.00   0.25   30.00    --    6.51 -99.00-180.00  232
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0231013000
_diffrn_orient_matrix_UB_12      -0.0257438000
_diffrn_orient_matrix_UB_13      -0.0177010000
_diffrn_orient_matrix_UB_21      -0.0432736000
_diffrn_orient_matrix_UB_22      0.0195229000
_diffrn_orient_matrix_UB_23      0.0070130000
_diffrn_orient_matrix_UB_31      0.0066841000
_diffrn_orient_matrix_UB_32      0.0374918000
_diffrn_orient_matrix_UB_33      -0.0158359000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2606
_reflns_number_total             2998
_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 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         2998
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.061
_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)+(0.0449P)²+5.4985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0874
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H,H,H) groups
2. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H4A(0.5) H4B(0.5) H5A(0.5) H5B(0.5) H8A(0.5)
 H8B(0.5)
3.a Ternary CH refined with riding coordinates:
 N1(H1), N4(H4)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B)
;
_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
F1 F 0.43601(6) 0.03144(5) 0.33437(3) 0.01780(19) Uani 1 1 d . . . . .
F2 F 0.53265(6) -0.06735(6) 0.37371(3) 0.01867(19) Uani 1 1 d . . . . .
F3 F 0.54566(6) 0.08909(5) 0.38441(3) 0.01840(19) Uani 1 1 d . . . . .
F4 F 0.41905(6) 0.01180(6) 0.41274(3) 0.0205(2) Uani 1 1 d . . . . .
B1 B 0.48316(11) 0.01540(10) 0.37619(5) 0.0123(3) Uani 1 1 d . . . . .
F5 F 0.22149(5) -0.07789(5) 0.47224(3) 0.01784(19) Uani 1 1 d . . . . .
F6 F 0.26198(5) 0.07582(5) 0.47255(3) 0.01633(19) Uani 1 1 d . . . . .
F7 F 0.33324(5) -0.02534(5) 0.52271(3) 0.01631(19) Uani 1 1 d . . . . .
F8 F 0.18104(5) 0.01468(6) 0.53378(3) 0.01841(19) Uani 1 1 d . . . . .
B2 B 0.24935(10) -0.00262(10) 0.50031(5) 0.0120(3) Uani 1 1 d . . . . .
F9 F 0.24144(6) 0.20890(6) 0.58582(3) 0.0199(2) Uani 1 1 d . . . . .
F10 F 0.15212(5) 0.32355(6) 0.61724(3) 0.01668(19) Uani 1 1 d . . . . .
F11 F 0.31005(6) 0.32788(6) 0.62617(3) 0.0199(2) Uani 1 1 d . . . . .
F12 F 0.22415(5) 0.21782(5) 0.66471(3) 0.01674(19) Uani 1 1 d . . . . .
B3 B 0.23317(10) 0.26939(11) 0.62351(5) 0.0126(3) Uani 1 1 d . . . . .
N1 N 0.55514(7) 0.18700(7) 0.47401(4) 0.0103(2) Uani 1 1 d . . . . .
H1 H 0.593308 0.143508 0.454494 0.012 Uiso 1 1 calc R U . . .
N2 N 0.43653(7) 0.19437(7) 0.53369(4) 0.0131(2) Uani 1 1 d . . . . .
C1 C 0.500000 0.250000 0.44316(6) 0.0127(4) Uani 1 2 d S T P . .
H1A H 0.542212 0.286942 0.422978 0.015 Uiso 0.5 1 calc R U P . .
H1B H 0.457787 0.213054 0.422979 0.015 Uiso 0.5 1 calc R U P . .
C2 C 0.48893(9) 0.13052(9) 0.50523(4) 0.0127(3) Uani 1 1 d . . . . .
H2A H 0.446002 0.092944 0.485740 0.015 Uiso 1 1 calc R U . . .
H2B H 0.525234 0.087494 0.525269 0.015 Uiso 1 1 calc R U . . .
C3 C 0.38028(9) 0.25486(9) 0.50532(4) 0.0129(3) Uani 1 1 d . . . . .
H3A H 0.342587 0.296567 0.525410 0.015 Uiso 1 1 calc R U . . .
H3B H 0.337195 0.217365 0.485873 0.015 Uiso 1 1 calc R U . . .
C4 C 0.500000 0.250000 0.56291(6) 0.0150(4) Uani 1 2 d S T P . .
H4A H 0.463131 0.292067 0.583198 0.018 Uiso 0.5 1 calc R U P . .
H4B H 0.536869 0.207930 0.583196 0.018 Uiso 0.5 1 calc R U P . .
N3 N 0.05621(7) 0.18707(7) 0.46563(4) 0.0121(2) Uani 1 1 d . . . . .
N4 N 0.06233(7) 0.30575(7) 0.52543(4) 0.0108(2) Uani 1 1 d . . . . .
H4 H 0.105471 0.344366 0.544923 0.013 Uiso 1 1 calc R U . . .
C5 C 0.000000 0.250000 0.43632(6) 0.0134(4) Uani 1 2 d S T P . .
H5A H 0.041728 0.287267 0.416038 0.016 Uiso 0.5 1 calc R U P . .
H5B H -0.041728 0.212734 0.416038 0.016 Uiso 0.5 1 calc R U P . .
C6 C -0.00356(9) 0.13022(9) 0.49407(4) 0.0128(3) Uani 1 1 d . . . . .
H6A H 0.034461 0.087565 0.513496 0.015 Uiso 1 1 calc R U . . .
H6B H -0.044931 0.092042 0.474025 0.015 Uiso 1 1 calc R U . . .
C7 C 0.11951(9) 0.24008(9) 0.49415(4) 0.0130(3) Uani 1 1 d . . . . .
H7A H 0.162205 0.276835 0.474141 0.016 Uiso 1 1 calc R U . . .
H7B H 0.157490 0.197477 0.513628 0.016 Uiso 1 1 calc R U . . .
C8 C 0.000000 0.250000 0.55632(6) 0.0124(4) Uani 1 2 d S T P . .
H8A H -0.037399 0.291816 0.576489 0.015 Uiso 0.5 1 calc R U P . .
H8B H 0.037400 0.208182 0.576487 0.015 Uiso 0.5 1 calc R U P . .
N5 N 0.26989(9) 0.02320(9) 0.62571(4) 0.0143(2) Uani 1 1 d . . . . .
H5C H 0.2461(12) 0.0242(12) 0.6026(7) 0.017 Uiso 1 1 d . U . . .
H5D H 0.2640(12) -0.0295(13) 0.6380(6) 0.017 Uiso 1 1 d . U . . .
H5E H 0.2371(12) 0.0670(13) 0.6368(6) 0.017 Uiso 1 1 d . U . . .
H5F H 0.3304(14) 0.0387(12) 0.6254(5) 0.017 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
F1 B1 1.3947(16) . ?
F2 B1 1.3832(17) . ?
F3 B1 1.4043(17) . ?
F4 B1 1.3939(16) . ?
F5 B2 1.4032(16) . ?
F6 B2 1.3886(16) . ?
F7 B2 1.4008(16) . ?
F8 B2 1.3925(15) . ?
F9 B3 1.3899(16) . ?
F10 B3 1.4080(17) . ?
F11 B3 1.3860(17) . ?
F12 B3 1.3986(16) . ?
N1 H1 1.0000 . ?
N1 C1 1.4900(14) . ?
N1 C2 1.5345(15) . ?
N1 C3 1.5345(15) 6_554 ?
N2 C2 1.4371(16) . ?
N2 C3 1.4355(16) . ?
N2 C4 1.4708(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N3 C5 1.4719(14) . ?
N3 C6 1.4354(16) . ?
N3 C7 1.4377(16) . ?
N4 H4 1.0000 . ?
N4 C6 1.5357(15) 6_454 ?
N4 C7 1.5361(16) . ?
N4 C8 1.4895(14) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N5 H5C 0.746(19) . ?
N5 H5D 0.837(19) . ?
N5 H5E 0.845(18) . ?
N5 H5F 0.90(2) . ?

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 B1 F3 109.22(11) . . ?
F2 B1 F1 110.20(10) . . ?
F2 B1 F3 109.03(11) . . ?
F2 B1 F4 110.16(11) . . ?
F4 B1 F1 109.43(11) . . ?
F4 B1 F3 108.78(10) . . ?
F6 B2 F5 109.32(10) . . ?
F6 B2 F7 109.79(10) . . ?
F6 B2 F8 110.00(11) . . ?
F7 B2 F5 109.16(10) . . ?
F8 B2 F5 109.37(10) . . ?
F8 B2 F7 109.19(10) . . ?
F9 B3 F10 108.34(10) . . ?
F9 B3 F12 109.54(11) . . ?
F11 B3 F9 110.60(11) . . ?
F11 B3 F10 109.23(11) . . ?
F11 B3 F12 110.27(11) . . ?
F12 B3 F10 108.82(11) . . ?
C1 N1 H1 109.6 . . ?
C1 N1 C2 109.73(9) . . ?
C1 N1 C3 109.74(8) . 6_554 ?
C2 N1 H1 109.6 . . ?
C3 N1 H1 109.6 6_554 . ?
C3 N1 C2 108.54(9) 6_554 . ?
C2 N2 C4 110.18(9) . . ?
C3 N2 C2 110.86(10) . . ?
C3 N2 C4 110.02(9) . . ?
N1 C1 N1 107.21(14) 6_554 . ?
N1 C1 H1A 110.3 6_554 . ?
N1 C1 H1A 110.3 . . ?
N1 C1 H1B 110.3 6_554 . ?
N1 C1 H1B 110.3 . . ?
H1A C1 H1B 108.5 . . ?
N1 C2 H2A 110.0 . . ?
N1 C2 H2B 110.0 . . ?
N2 C2 N1 108.55(10) . . ?
N2 C2 H2A 110.0 . . ?
N2 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
N1 C3 H3A 110.0 6_554 . ?
N1 C3 H3B 110.0 6_554 . ?
N2 C3 N1 108.68(9) . 6_554 ?
N2 C3 H3A 110.0 . . ?
N2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.3 . . ?
N2 C4 N2 110.59(14) 6_554 . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4A 109.5 6_554 . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4B 109.5 6_554 . ?
H4A C4 H4B 108.1 . . ?
C6 N3 C5 110.19(9) . . ?
C6 N3 C7 110.69(10) . . ?
C7 N3 C5 110.23(9) . . ?
C6 N4 H4 109.6 6_454 . ?
C6 N4 C7 108.46(9) 6_454 . ?
C7 N4 H4 109.6 . . ?
C8 N4 H4 109.6 . . ?
C8 N4 C6 109.84(8) . 6_454 ?
C8 N4 C7 109.76(9) . . ?
N3 C5 N3 110.42(14) 6_454 . ?
N3 C5 H5A 109.6 . . ?
N3 C5 H5A 109.6 6_454 . ?
N3 C5 H5B 109.6 . . ?
N3 C5 H5B 109.6 6_454 . ?
H5A C5 H5B 108.1 . . ?
N3 C6 N4 108.68(10) . 6_454 ?
N3 C6 H6A 110.0 . . ?
N3 C6 H6B 110.0 . . ?
N4 C6 H6A 110.0 6_454 . ?
N4 C6 H6B 110.0 6_454 . ?
H6A C6 H6B 108.3 . . ?
N3 C7 N4 108.59(10) . . ?
N3 C7 H7A 110.0 . . ?
N3 C7 H7B 110.0 . . ?
N4 C7 H7A 110.0 . . ?
N4 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
N4 C8 N4 107.09(14) . 6_454 ?
N4 C8 H8A 110.3 . . ?
N4 C8 H8A 110.3 6_454 . ?
N4 C8 H8B 110.3 6_454 . ?
N4 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
H5C N5 H5D 110.2(17) . . ?
H5C N5 H5E 93.8(17) . . ?
H5C N5 H5F 115.4(16) . . ?
H5D N5 H5E 117.1(16) . . ?
H5D N5 H5F 108.9(16) . . ?
H5E N5 H5F 111.0(16) . . ?

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
C1 N1 C2 N2 -60.96(12) . . . . ?
C2 N1 C1 N1 59.66(7) . . . 6_554 ?
C2 N2 C3 N1 -62.02(13) . . . 6_554 ?
C2 N2 C4 N2 61.27(8) . . . 6_554 ?
C3 N1 C1 N1 -59.52(7) 6_554 . . 6_554 ?
C3 N1 C2 N2 58.96(12) 6_554 . . . ?
C3 N2 C2 N1 62.08(12) . . . . ?
C3 N2 C4 N2 -61.27(8) . . . 6_554 ?
C4 N2 C2 N1 -59.95(12) . . . . ?
C4 N2 C3 N1 60.11(12) . . . 6_554 ?
C5 N3 C6 N4 -60.15(12) . . . 6_454 ?
C5 N3 C7 N4 60.04(13) . . . . ?
C6 N3 C5 N3 61.25(8) . . . 6_454 ?
C6 N3 C7 N4 -62.13(12) . . . . ?
C6 N4 C7 N3 -58.93(12) 6_454 . . . ?
C6 N4 C8 N4 59.53(7) 6_454 . . 6_454 ?
C7 N3 C5 N3 -61.21(8) . . . 6_454 ?
C7 N3 C6 N4 62.04(12) . . . 6_454 ?
C7 N4 C8 N4 -59.63(7) . . . 6_454 ?
C8 N4 C7 N3 61.07(12) . . . . ?

_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 3.807
_oxdiff_exptl_absorpt_empirical_full_min 0.338
####################################################################### 
# 
# 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_h-bf4_401k
_database_code_depnum_ccdc_archive 'CCDC 2347882'
loop_
_audit_author_name
_audit_author_address
'Jumpei Moriguchi'
;Graduate School of Sciences and Technology for Innovation, Yamaguchi University
Japan
;
_audit_update_record             
;
2024-04-23 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_audit_creation_date             2024-04-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '6(B0.5 F2), 1(N), C10.725'
_chemical_formula_sum            'C10.73 B3 F12 N'
_chemical_formula_weight         403.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         C6H18N5B3F12
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 '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      cubic
_space_group_IT_number           226
_space_group_name_H-M_alt        'F m -3 c'
_space_group_name_Hall           '-F 4c 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y+1/2, x+1, -z+1'
'-y+1/2, -x+1, -z+1'
'y+1/2, -x+1, z+1'
'-y+1/2, x+1, z+1'
'x+1/2, z+1, -y+1'
'-x+1/2, z+1, y+1'
'-x+1/2, -z+1, -y+1'
'x+1/2, -z+1, y+1'
'z+1/2, y+1, -x+1'
'z+1/2, -y+1, x+1'
'-z+1/2, y+1, x+1'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1, x+1/2, -z+1'
'-y+1, -x+1/2, -z+1'
'y+1, -x+1/2, z+1'
'-y+1, x+1/2, z+1'
'x+1, z+1/2, -y+1'
'-x+1, z+1/2, y+1'
'-x+1, -z+1/2, -y+1'
'x+1, -z+1/2, y+1'
'z+1, y+1/2, -x+1'
'z+1, -y+1/2, x+1'
'-z+1, y+1/2, x+1'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1, x+1, -z+1/2'
'-y+1, -x+1, -z+1/2'
'y+1, -x+1, z+1/2'
'-y+1, x+1, z+1/2'
'x+1, z+1, -y+1/2'
'-x+1, z+1, y+1/2'
'-x+1, -z+1, -y+1/2'
'x+1, -z+1, y+1/2'
'z+1, y+1, -x+1/2'
'z+1, -y+1, x+1/2'
'-z+1, y+1, x+1/2'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'y-1/2, -x-1/2, -z-1/2'
'-x-1/2, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-1/2, -y-1/2'
'-z-1/2, -y-1/2, x-1/2'
'-z-1/2, y-1/2, -x-1/2'
'z-1/2, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y-1/2, -x, z'
'y-1/2, x, z'
'-y-1/2, x, -z'
'y-1/2, -x, -z'
'-x-1/2, -z, y'
'x-1/2, -z, -y'
'x-1/2, z, y'
'-x-1/2, z, -y'
'-z-1/2, -y, x'
'-z-1/2, y, -x'
'z-1/2, -y, -x'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y, -x-1/2, z'
'y, x-1/2, z'
'-y, x-1/2, -z'
'y, -x-1/2, -z'
'-x, -z-1/2, y'
'x, -z-1/2, -y'
'x, z-1/2, y'
'-x, z-1/2, -y'
'-z, -y-1/2, x'
'-z, y-1/2, -x'
'z, -y-1/2, -x'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-y, x, -z-1/2'
'y, -x, -z-1/2'
'-x, -z, y-1/2'
'x, -z, -y-1/2'
'x, z, y-1/2'
'-x, z, -y-1/2'
'-z, -y, x-1/2'
'-z, y, -x-1/2'
'z, -y, -x-1/2'
'z, y, x-1/2'

_cell_length_a                   14.6769(8)
_cell_length_b                   14.6769(8)
_cell_length_c                   14.6769(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3161.6(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1135
_cell_measurement_temperature    401
_cell_measurement_theta_max      29.0130
_cell_measurement_theta_min      2.7580
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    1.694
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1555
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -13 -16 0.0748
19 1 -8 0.1028
-20 -5 3 0.0295
-7 -12 -16 0.0749
-6 15 -12 0.0299
7 11 16 0.0693
5 -18 10 0.0959

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.5960 -12.5130 -16.3798 -0.2010 0.1195 0.9723
19.1303 1.2230 -7.7871 -0.8523 0.5211 -0.0455
-19.8524 -4.8277 3.1983 0.8064 -0.4941 0.3249
-6.6027 -11.5756 -15.7941 0.0411 0.0730 0.9965
-6.1126 15.4050 -12.4320 0.5207 0.8521 0.0534
6.6344 11.4718 15.8565 -0.0443 -0.0782 -0.9960
4.9749 -17.6241 9.6918 -0.5177 -0.8462 0.1258

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2215
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.348
_diffrn_reflns_theta_min         2.776
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      401
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  86.00   0.25    3.22    --   11.48  68.00 128.00  364
  2  ω      5.00  30.00   0.25    3.22    --  -10.62 -99.00-180.00  100
  3  ω      3.00  30.00   0.25    3.22    --  -10.62 -99.00-150.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0446276000
_diffrn_orient_matrix_UB_12      0.0182513000
_diffrn_orient_matrix_UB_13      0.0026769000
_diffrn_orient_matrix_UB_21      0.0115042000
_diffrn_orient_matrix_UB_22      0.0328401000
_diffrn_orient_matrix_UB_23      -0.0335024000
_diffrn_orient_matrix_UB_31      -0.0145821000
_diffrn_orient_matrix_UB_32      -0.0303596000
_diffrn_orient_matrix_UB_33      -0.0347450000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                130
_reflns_number_total             159
_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 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.253
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.1291
_refine_ls_restrained_S_all      2.253
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4364
_refine_ls_wR_factor_ref         0.4584
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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
F1 F 0.500000 0.4259(3) 0.3048(4) 0.132(4) Uani 1 2 d S T P . .
B1 B 0.500000 0.500000 0.250000 0.079(4) Uani 1 8 d S T P . .
N1 N 0.500000 0.500000 0.500000 0.070(4) Uani 1 24 d S T P . .
C1 C 0.3672(4) 0.250000 0.250000 0.060(3) Uani 0.92(3) 4 d S T . . .
C2 C 0.3073(3) 0.3073(3) 0.3073(3) 0.063(4) Uani 0.65(3) 3 d S T . . .


_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 B1 1.352(5) . ?
C1 C2 1.479(4) 28 ?
C1 C2 1.479(4) 85_445 ?
C1 C2 1.479(4) . ?
C1 C2 1.479(4) 63_454 ?
C2 C2 1.683(7) 40_544 ?
C2 C2 1.683(7) 63_454 ?
C2 C2 1.683(7) 85_445 ?

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 B1 F1 110.7(2) . 85_445 ?
F1 B1 F1 107.1(4) 85_445 86 ?
F1 B1 F1 110.7(2) . 86 ?
F1 B1 F1 107.1(4) . 2_665 ?
F1 B1 F1 110.7(2) 85_445 2_665 ?
F1 B1 F1 110.7(2) 2_665 86 ?
C2 C1 C2 107.1(6) 63_454 85_445 ?
C2 C1 C2 107.1(6) . 28 ?
C2 C1 C2 69.3(3) . 85_445 ?
C2 C1 C2 69.3(3) 28 85_445 ?
C2 C1 C2 69.3(3) 28 63_454 ?
C2 C1 C2 69.3(3) . 63_454 ?
C1 C2 C1 110.6(3) . 9 ?
C1 C2 C1 110.6(3) 9 5 ?
C1 C2 C1 110.6(3) . 5 ?
C1 C2 C2 126.4(3) . 40_544 ?
C1 C2 C2 55.33(15) 5 40_544 ?
C1 C2 C2 55.33(15) . 63_454 ?
C1 C2 C2 55.33(15) 5 85_445 ?
C1 C2 C2 55.33(15) 9 63_454 ?
C1 C2 C2 126.4(3) 9 85_445 ?
C1 C2 C2 55.33(15) . 85_445 ?
C1 C2 C2 126.4(3) 5 63_454 ?
C1 C2 C2 55.33(15) 9 40_544 ?
C2 C2 C2 90.0 85_445 63_454 ?
C2 C2 C2 90.0 40_544 85_445 ?
C2 C2 C2 90.0 40_544 63_454 ?

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
C2 C1 C2 C1 61.5(4) 28 . . 9 ?
C2 C1 C2 C1 -120.75(19) 63_454 . . 5 ?
C2 C1 C2 C1 -61.5(4) 28 . . 5 ?
C2 C1 C2 C1 2.2(5) 63_454 . . 9 ?
C2 C1 C2 C1 120.75(19) 85_445 . . 9 ?
C2 C1 C2 C1 -2.2(5) 85_445 . . 5 ?
C2 C1 C2 C2 118.6(3) 85_445 . . 63_454 ?
C2 C1 C2 C2 -59.30(17) 63_454 . . 40_544 ?
C2 C1 C2 C2 59.30(17) 85_445 . . 40_544 ?
C2 C1 C2 C2 -59.30(17) 28 . . 85_445 ?
C2 C1 C2 C2 -118.6(3) 63_454 . . 85_445 ?
C2 C1 C2 C2 59.30(17) 28 . . 63_454 ?
C2 C1 C2 C2 0.000(0) 28 . . 40_544 ?

_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 2.418
_oxdiff_exptl_absorpt_empirical_full_min 0.354

# start Validation Reply Form
_vrf_PLAT084_h-bf4_401k          
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.46 Report
RESPONSE: High wR2 Value was caused by disorder of hmta's orientation. 
;
# end Validation Reply Form
