# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1-LTP
_database_code_depnum_ccdc_archive 'CCDC 1919927'
loop_
_audit_author_name
_audit_author_address
'Chao Shi '
;Jingxi University of Science and Technology
China
;
_audit_update_record             
;
2019-10-18 deposited with the CCDC.	2019-10-23 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'B6 F24 Na, 2(C6 H14 N2), Na'
_chemical_formula_sum            'C12 H28 B6 F24 N4 Na2'
_chemical_formula_weight         795.22

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'
Cl Cl 0.1484 0.1585 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'z, x, y'
'-z+1/2, -x, y+1/2'
'z+1/2, -x+1/2, -y'
'-z, x+1/2, -y+1/2'
'y, z, x'
'y+1/2, -z+1/2, -x'
'-y, z+1/2, -x+1/2'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'-z, -x, -y'
'z-1/2, x, -y-1/2'
'-z-1/2, x-1/2, y'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'-y-1/2, z-1/2, x'
'y, -z-1/2, x-1/2'
'y-1/2, z, -x-1/2'

_cell_length_a                   13.9925(2)
_cell_length_b                   13.9925(2)
_cell_length_c                   13.9925(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2739.59(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16210
_cell_measurement_theta_min      2.521
_cell_measurement_theta_max      31.696

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.254
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16210
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_av_R_equivalents  0.1246
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.521
_diffrn_reflns_theta_max         31.696
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1555
_reflns_number_gt                1285
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0597P)²+4.6551P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0038(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1431
_refine_ls_number_parameters     75
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0839
_refine_ls_wR_factor_ref         0.2102
_refine_ls_wR_factor_gt          0.2061
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_restrained_S_all      1.242
_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
B1 B 0.4777(2) 0.2503(3) 0.4985(2) 0.0307(6) Uani 1 1 d . . . . .
C1 C 0.20061(19) 0.2656(2) 0.34339(19) 0.0292(6) Uani 1 1 d . . . . .
H1A H 0.1713 0.3231 0.3686 0.035 Uiso 1 1 d R U . . .
H1B H 0.2154 0.2235 0.3965 0.035 Uiso 1 1 d R U . . .
C2 C 0.1324(2) 0.2160(2) 0.2746(2) 0.0344(7) Uani 1 1 d . . . . .
H2A H 0.1048 0.1600 0.3047 0.041 Uiso 1 1 d R U . . .
H2B H 0.0810 0.2590 0.2571 0.041 Uiso 1 1 d R U . . .
F1 F 0.51236(15) 0.18977(17) 0.42763(17) 0.0518(6) Uani 1 1 d . . . . .
F2 F 0.38875(14) 0.28415(16) 0.47224(16) 0.0458(6) Uani 1 1 d . . . . .
F3 F 0.4702(2) 0.1999(2) 0.58247(18) 0.0746(9) Uani 1 1 d . . . . .
F4 F 0.53976(16) 0.32640(18) 0.51074(19) 0.0559(7) Uani 1 1 d . . . . .
N1 N 0.29029(14) 0.29029(14) 0.29029(14) 0.0223(7) Uani 1 3 d S T P . .
H1C H 0.3307 0.3307 0.3307 0.027 Uiso 1 3 calc R U P . .
N2 N 0.18742(14) 0.18742(14) 0.18742(14) 0.0215(7) Uani 1 3 d S T P . .
H2C H 0.1470 0.1470 0.1470 0.026 Uiso 1 3 calc R U P . .
Na1 Na 0.5000 0.0000 0.5000 0.102(2) Uani 1 6 d S T P . .
Na2 Na 0.5000 0.5000 0.5000 0.0517(9) Uani 1 6 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
B1 0.0251(13) 0.0412(16) 0.0258(13) -0.0003(11) -0.0001(10) -0.0004(12)
C1 0.0314(12) 0.0333(13) 0.0227(11) -0.0064(9) 0.0068(9) -0.0034(10)
C2 0.0269(12) 0.0406(14) 0.0357(14) -0.0101(12) 0.0123(10) -0.0114(11)
F1 0.0350(10) 0.0610(13) 0.0594(13) -0.0273(11) 0.0053(9) 0.0029(9)
F2 0.0314(9) 0.0594(13) 0.0466(11) -0.0033(9) -0.0034(8) 0.0110(9)
F3 0.0602(15) 0.116(2) 0.0471(14) 0.0415(15) -0.0025(11) -0.0058(15)
F4 0.0436(12) 0.0606(14) 0.0637(15) -0.0220(11) 0.0069(10) -0.0181(10)
N1 0.0223(7) 0.0223(7) 0.0223(7) -0.0030(7) -0.0030(7) -0.0030(7)
N2 0.0215(7) 0.0215(7) 0.0215(7) -0.0027(7) -0.0027(7) -0.0027(7)
Na1 0.102(2) 0.102(2) 0.102(2) 0.009(2) 0.009(2) -0.009(2)
Na2 0.0517(9) 0.0517(9) 0.0517(9) 0.0069(10) 0.0069(10) 0.0069(10)

_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
B1 F3 1.374(4) . ?
B1 F2 1.381(4) . ?
B1 F4 1.384(4) . ?
B1 F1 1.392(4) . ?
C1 N1 1.499(3) . ?
C1 C2 1.523(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.497(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
F1 Na1 2.847(3) . ?
F4 Na2 2.496(3) . ?
N1 C1 1.499(3) 5 ?
N1 C1 1.499(3) 9 ?
N1 H1C 0.9800 . ?
N2 C2 1.497(3) 9 ?
N2 C2 1.497(3) 5 ?
N2 H2C 0.9800 . ?
Na1 F1 2.847(3) 22_655 ?
Na1 F1 2.847(3) 10_556 ?
Na1 F1 2.847(3) 13_656 ?
Na1 F1 2.847(3) 8_645 ?
Na1 F1 2.847(3) 20_566 ?
Na2 F4 2.496(3) 13_666 ?
Na2 F4 2.496(3) 21_666 ?
Na2 F4 2.496(3) 9 ?
Na2 F4 2.496(3) 5 ?
Na2 F4 2.496(3) 17_666 ?

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 B1 F2 109.5(3) . . ?
F3 B1 F4 109.7(3) . . ?
F2 B1 F4 109.6(3) . . ?
F3 B1 F1 108.9(3) . . ?
F2 B1 F1 109.4(3) . . ?
F4 B1 F1 109.7(3) . . ?
N1 C1 C2 108.5(2) . . ?
N1 C1 H1A 110.0 . . ?
C2 C1 H1A 110.1 . . ?
N1 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
N2 C2 C1 108.3(2) . . ?
N2 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
N2 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
B1 F1 Na1 107.1(2) . . ?
B1 F4 Na2 126.9(2) . . ?
C1 N1 C1 109.65(16) . 5 ?
C1 N1 C1 109.65(16) . 9 ?
C1 N1 C1 109.65(16) 5 9 ?
C1 N1 H1C 109.3 . . ?
C1 N1 H1C 109.3 5 . ?
C1 N1 H1C 109.3 9 . ?
C2 N2 C2 109.82(16) 9 5 ?
C2 N2 C2 109.82(16) 9 . ?
C2 N2 C2 109.82(16) 5 . ?
C2 N2 H2C 109.1 9 . ?
C2 N2 H2C 109.1 5 . ?
C2 N2 H2C 109.1 . . ?
F1 Na1 F1 180.0 22_655 10_556 ?
F1 Na1 F1 65.80(6) 22_655 13_656 ?
F1 Na1 F1 114.20(6) 10_556 13_656 ?
F1 Na1 F1 114.20(6) 22_655 8_645 ?
F1 Na1 F1 65.80(6) 10_556 8_645 ?
F1 Na1 F1 114.20(6) 13_656 8_645 ?
F1 Na1 F1 65.80(6) 22_655 20_566 ?
F1 Na1 F1 114.20(6) 10_556 20_566 ?
F1 Na1 F1 65.80(6) 13_656 20_566 ?
F1 Na1 F1 180.0 8_645 20_566 ?
F1 Na1 F1 114.20(6) 22_655 . ?
F1 Na1 F1 65.80(6) 10_556 . ?
F1 Na1 F1 180.0 13_656 . ?
F1 Na1 F1 65.80(6) 8_645 . ?
F1 Na1 F1 114.20(6) 20_566 . ?
F4 Na2 F4 105.19(6) 13_666 21_666 ?
F4 Na2 F4 74.81(6) 13_666 9 ?
F4 Na2 F4 180.0 21_666 9 ?
F4 Na2 F4 74.81(6) 13_666 5 ?
F4 Na2 F4 74.81(6) 21_666 5 ?
F4 Na2 F4 105.19(6) 9 5 ?
F4 Na2 F4 105.19(6) 13_666 17_666 ?
F4 Na2 F4 105.19(6) 21_666 17_666 ?
F4 Na2 F4 74.81(6) 9 17_666 ?
F4 Na2 F4 180.0 5 17_666 ?
F4 Na2 F4 180.0 13_666 . ?
F4 Na2 F4 74.81(6) 21_666 . ?
F4 Na2 F4 105.19(6) 9 . ?
F4 Na2 F4 105.19(6) 5 . ?
F4 Na2 F4 74.81(6) 17_666 . ?

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
N1 C1 C2 N2 14.3(3) . . . . ?
F3 B1 F1 Na1 12.8(3) . . . . ?
F2 B1 F1 Na1 -106.9(2) . . . . ?
F4 B1 F1 Na1 132.9(2) . . . . ?
F3 B1 F4 Na2 -116.1(3) . . . . ?
F2 B1 F4 Na2 4.1(4) . . . . ?
F1 B1 F4 Na2 124.3(2) . . . . ?
C2 C1 N1 C1 -68.8(3) . . . 5 ?
C2 C1 N1 C1 51.7(3) . . . 9 ?
C1 C2 N2 C2 -69.0(3) . . . 9 ?
C1 C2 N2 C2 51.9(3) . . . 5 ?

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
N1 H1C F2 0.98 2.24 2.896(3) 123.5 .
N1 H1C F2 0.98 2.24 2.896(3) 123.5 5
N1 H1C F2 0.98 2.24 2.896(3) 123.5 9
N2 H2C F1 0.98 2.24 2.931(3) 127.0 14_556
N2 H2C F1 0.98 2.24 2.931(3) 127.0 19_655
N2 H2C F1 0.98 2.24 2.931(3) 127.0 23_565

_refine_diff_density_max         0.345
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.074

_shelx_res_file                  
;

    1.res created by SHELXL-2014/7

TITL 1 in P3(2)                             New:Pa-3
CELL  0.71073   13.9925   13.9925   13.9925    90.000    90.000    90.000
ZERR        4    0.0002    0.0002    0.0002     0.000     0.000     0.000
LATT 1
SYMM     0.50000 - X ,            - Y ,    0.50000 + Z
SYMM     0.50000 + X ,    0.50000 - Y ,            - Z
SYMM             - X ,    0.50000 + Y ,    0.50000 - Z
SYMM               Z ,              X ,              Y
SYMM     0.50000 - Z ,            - X ,    0.50000 + Y
SYMM     0.50000 + Z ,    0.50000 - X ,            - Y
SYMM             - Z ,    0.50000 + X ,    0.50000 - Y
SYMM               Y ,              Z ,              X
SYMM     0.50000 + Y ,    0.50000 - Z ,            - X
SYMM             - Y ,    0.50000 + Z ,    0.50000 - X
SYMM     0.50000 - Y ,            - Z ,    0.50000 + X
SFAC C  H  B  Cl F  N  Na
UNIT 64 0 24 0 96 0 8
L.S. 10
ACTA
HTAB
BOND $H
HTAB N1 F2
EQIV $1 z, x, y
EQIV $2 y, z, x
EQIV $3 x-1/2, y, -z+1/2
EQIV $4 -z+1/2, x-1/2, y
EQIV $5 y, -z+1/2, x-1/2
HTAB N1 F2_$1
HTAB N1 F2_$2
HTAB N2 F1_$3
HTAB N2 F1_$4
HTAB N2 F1_$5
FMAP 2
PLAN 1
CONF
WGHT    0.059700    4.655100
EXTI    0.003758
FVAR       0.18278
B1    3    0.477710    0.250331    0.498506    11.00000    0.02510    0.04115 =
         0.02579   -0.00029   -0.00012   -0.00039
C1    1    0.200611    0.265567    0.343394    11.00000    0.03143    0.03333 =
         0.02270   -0.00643    0.00680   -0.00343
AFIX   3
H1A   2    0.171345    0.323148    0.368564    11.00000   -1.20000
H1B   2    0.215372    0.223540    0.396514    11.00000   -1.20000
AFIX   0
C2    1    0.132405    0.215950    0.274613    11.00000    0.02692    0.04060 =
         0.03571   -0.01012    0.01230   -0.01143
AFIX   3
H2A   2    0.104759    0.159974    0.304747    11.00000   -1.20000
H2B   2    0.080978    0.259012    0.257104    11.00000   -1.20000
AFIX   0
F1    5    0.512363    0.189768    0.427628    11.00000    0.03504    0.06104 =
         0.05944   -0.02729    0.00532    0.00285
F2    5    0.388750    0.284145    0.472237    11.00000    0.03142    0.05943 =
         0.04665   -0.00330   -0.00344    0.01100
F3    5    0.470220    0.199917    0.582474    11.00000    0.06020    0.11637 =
         0.04712    0.04149   -0.00246   -0.00584
F4    5    0.539759    0.326404    0.510735    11.00000    0.04356    0.06057 =
         0.06371   -0.02204    0.00692   -0.01815
N1    6    0.290289    0.290289    0.290289    10.33333    0.02226    0.02226 =
         0.02226   -0.00299   -0.00299   -0.00299
AFIX  13
H1C   2    0.330727    0.330726    0.330724    10.33333   -1.20000
AFIX   0
N2    6    0.187424    0.187424    0.187424    10.33333    0.02150    0.02150 =
         0.02150   -0.00268   -0.00268   -0.00268
AFIX  13
H2C   2    0.146989    0.146988    0.146987    10.33333   -1.20000
AFIX   0
NA1   7    0.500000    0.000000    0.500000    10.16667    0.10223    0.10223 =
         0.10223    0.00938    0.00938   -0.00938
NA2   7    0.500000    0.500000    0.500000    10.16667    0.05170    0.05170 =
         0.05170    0.00686    0.00686    0.00686
HKLF 4 1 0.6667 0.3333 -0.3333 -0.3333 -0.6667 -0.3333 -0.3333 0.3333 -0.3333

REM  1 in P3(2)                             New:Pa-3
REM R1 =  0.0839 for    1285 Fo > 4sig(Fo)  and  0.0921 for all    1431 data
REM     75 parameters refined using      0 restraints

END

WGHT      0.0597      4.6370

REM Instructions for potential hydrogen bonds
HTAB C1 F1_$2
HTAB C1 F2_$2
EQIV $6 z-1/2, x, -y+1/2
HTAB C1 F3_$6
EQIV $7 -y+1/2, z-1/2, x
HTAB C1 F3_$7
HTAB C2 F4_$4
HTAB C2 F2_$6
HTAB N1 F2
HTAB N1 F2_$1
HTAB N1 F2_$2
HTAB N2 F1_$3
HTAB N2 F1_$4
HTAB N2 F1_$5

REM Highest difference peak  0.345,  deepest hole -0.278,  1-sigma level  0.074
Q1    1   0.1629  0.1629  0.1629  10.33333  0.05    0.35
;
_shelx_res_checksum              16580
####################################################################### 
# 
# 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_1-HTP
_database_code_depnum_ccdc_archive 'CCDC 1919928'
loop_
_audit_author_name
_audit_author_address
'Chao Shi '
;Jingxi University of Science and Technology
China
;
_audit_update_record             
;
2019-10-18 deposited with the CCDC.	2019-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'B6 F24 Na, 2(C6 H14 N2), Na'
_chemical_formula_sum            'C12 H28 B6 F24 N4 Na2'
_chemical_formula_weight         795.22

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'
Na Na 0.0362 0.0249 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 3'

_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'
'-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, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-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, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'

_cell_length_a                   7.1593(13)
_cell_length_b                   7.1593(13)
_cell_length_c                   7.1593(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     367.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    408(2)
_cell_measurement_reflns_used    885
_cell_measurement_theta_min      2.845
_cell_measurement_theta_max      30.411

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_F_000             196
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.231
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      408(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            885
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.845
_diffrn_reflns_theta_max         30.411
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             142
_reflns_number_gt                73
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         142
_refine_ls_number_parameters     17
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2858
_refine_ls_R_factor_gt           0.2329
_refine_ls_wR_factor_ref         0.6589
_refine_ls_wR_factor_gt          0.6364
_refine_ls_goodness_of_fit_ref   2.567
_refine_ls_restrained_S_all      2.557
_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
Na1 Na 0.000000 0.000000 0.000000 0.225(16) Uani 1 48 d S T P . .
C1 C 0.3778(19) -0.6222(19) 0.3778(19) 0.131(10) Uani 0.6500(1) 6 d S T P . .
C2 C 0.257(5) -0.500000 0.500000 0.179(15) Uani 0.6500(1) 8 d S T P . .
F1 F 0.158(3) -0.594(4) 1.000000 0.37(2) Uani 0.5 2 d S T P . .
B1 B 0.000000 -0.500000 1.000000 0.079(7) Uani 1 16 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Na1 0.225(16) 0.225(16) 0.225(16) 0.000 0.000 0.000
C1 0.131(10) 0.131(10) 0.131(10) -0.004(6) -0.004(6) -0.004(6)
C2 0.11(2) 0.21(2) 0.21(2) 0.000 0.000 0.000
F1 0.31(2) 0.39(4) 0.40(4) 0.000 0.000 0.16(3)
B1 0.075(9) 0.087(13) 0.075(9) 0.000 0.000 0.000

_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
C1 C2 1.51(2) . ?
C1 C2 1.51(2) 9_645 ?
C1 C2 1.51(2) 5_546 ?
C1 C1 1.75(3) 26_556 ?
C1 C1 1.75(3) 28_655 ?
C1 C1 1.75(3) 27_545 ?
F1 B1 1.31(3) . ?
F1 F1 1.34(5) 27_545 ?
F1 F1 1.60(3) 21_456 ?
F1 F1 1.60(3) 23_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
C2 C1 C2 109.2(12) . 9_645 ?
C2 C1 C2 109.2(11) . 5_546 ?
C2 C1 C2 109.2(12) 9_645 5_546 ?
C2 C1 C1 54.6(6) . 26_556 ?
C2 C1 C1 125.0(11) 9_645 26_556 ?
C2 C1 C1 54.6(6) 5_546 26_556 ?
C2 C1 C1 125.0(11) . 28_655 ?
C2 C1 C1 54.6(6) 9_645 28_655 ?
C2 C1 C1 54.6(6) 5_546 28_655 ?
C1 C1 C1 90.0 26_556 28_655 ?
C2 C1 C1 54.6(6) . 27_545 ?
C2 C1 C1 54.6(6) 9_645 27_545 ?
C2 C1 C1 125.0(11) 5_546 27_545 ?
C1 C1 C1 90.000(1) 26_556 27_545 ?
C1 C1 C1 90.000(2) 28_655 27_545 ?
C1 C2 C1 70.8(11) 4_546 27_545 ?
C1 C2 C1 70.8(11) 4_546 26_556 ?
C1 C2 C1 110(2) 27_545 26_556 ?
C1 C2 C1 110(2) 4_546 . ?
C1 C2 C1 70.8(11) 27_545 . ?
C1 C2 C1 70.8(11) 26_556 . ?
B1 F1 F1 59.4(8) . 27_545 ?
B1 F1 F1 52.5(4) . 21_456 ?
F1 F1 F1 90.001(3) 27_545 21_456 ?
B1 F1 F1 52.5(4) . 23_656 ?
F1 F1 F1 90.001(2) 27_545 23_656 ?
F1 F1 F1 90.001(1) 21_456 23_656 ?
F1 B1 F1 105.0(7) . 45_646 ?
F1 B1 F1 75.0(7) . 21_456 ?
F1 B1 F1 180.0 45_646 21_456 ?
F1 B1 F1 118.8(16) . 3_557 ?
F1 B1 F1 105.0(7) 45_646 3_557 ?
F1 B1 F1 75.0(7) 21_456 3_557 ?
F1 B1 F1 61.2(16) . 27_545 ?
F1 B1 F1 75.0(7) 45_646 27_545 ?
F1 B1 F1 105.0(7) 21_456 27_545 ?
F1 B1 F1 180.0 3_557 27_545 ?
F1 B1 F1 105.0(7) . 47_446 ?
F1 B1 F1 118.8(16) 45_646 47_446 ?
F1 B1 F1 61.2(16) 21_456 47_446 ?
F1 B1 F1 105.0(7) 3_557 47_446 ?
F1 B1 F1 75.0(7) 27_545 47_446 ?
F1 B1 F1 180.0 . 25_547 ?
F1 B1 F1 75.0(7) 45_646 25_547 ?
F1 B1 F1 105.0(7) 21_456 25_547 ?
F1 B1 F1 61.2(16) 3_557 25_547 ?
F1 B1 F1 118.8(16) 27_545 25_547 ?
F1 B1 F1 75.0(7) 47_446 25_547 ?
F1 B1 F1 75.0(7) . 23_656 ?
F1 B1 F1 61.2(16) 45_646 23_656 ?
F1 B1 F1 118.8(16) 21_456 23_656 ?
F1 B1 F1 75.0(7) 3_557 23_656 ?
F1 B1 F1 105.0(7) 27_545 23_656 ?
F1 B1 F1 180.0 47_446 23_656 ?
F1 B1 F1 105.0(7) 25_547 23_656 ?

_refine_diff_density_max         0.322
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.111


# start Validation Reply Form
_vrf_ABSMU01_1-HTP               
;
PROBLEM: WARNING: The ratio of given/expected absorption coefficient lies
               outside the range 0.90 <> 1.10
            Calculated value of mu =     0.475
            Value of mu given      =     0.231
RESPONSE: The mistake was caused by the disorder behaviour.
;
_vrf_DENSD01_1-HTP               
;
PROBLEM: The ratio of the submitted crystal density and that
            calculated from the formula is outside the range 0.90 <> 1.10
            Crystal density given    =      1.754
            Calculated crystal density =      3.598
RESPONSE: The disordered 1,4-Diazabicyclo[2.2.2]octane was dealt with ball-like model.
;
_vrf_PLAT043_1-HTP               
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     402.51 Check. 
RESPONSE: The mistake was caused by the disorder behaviour. The disorder molecular structure is not treated according to the actual structure.
;
_vrf_PLAT046_1-HTP               
;
PROBLEM: Reported Z, MW and D(calc) are Inconsistent ....      3.598 Check. 
RESPONSE: The mistake was caused by the disorder behaviour.
;
_vrf_PLAT082_1-HTP               
;
PROBLEM: High R1 Value ..................................       0.23 Report.
RESPONSE: The poor crystal quality was caused by high temperature.
;
_vrf_PLAT084_1-HTP               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.66 Report.
RESPONSE: The poor crystal quality was caused by high temperature.
;
_vrf_PLAT234_1-HTP               
;
PROBLEM: Large Hirshfeld Difference F1       --B1       .       0.33 Ang.  
RESPONSE: The poor crystal quality was caused by high temperature.
;
# end Validation Reply Form



_shelx_res_file                  
;
TITL 1-HTP in Pm-3m
    1-HTP.res
    created by SHELXL-2017/1 at 12:12:21 on 17-Oct-2019
CELL 0.71073   7.1593   7.1593   7.1593  90.000  90.000  90.000
ZERR   1   0.0013   0.0013   0.0013   0.000   0.000   0.000
LATT  1
SYMM -X, -Y, Z
SYMM -X, Y, -Z
SYMM X, -Y, -Z
SYMM Z, X, Y
SYMM Z, -X, -Y
SYMM -Z, -X, Y
SYMM -Z, X, -Y
SYMM Y, Z, X
SYMM -Y, Z, -X
SYMM Y, -Z, -X
SYMM -Y, -Z, X
SYMM Y, X, -Z
SYMM -Y, -X, -Z
SYMM Y, -X, Z
SYMM -Y, X, Z
SYMM X, Z, -Y
SYMM -X, Z, Y
SYMM -X, -Z, -Y
SYMM X, -Z, Y
SYMM Z, Y, -X
SYMM Z, -Y, X
SYMM -Z, Y, X
SYMM -Z, -Y, -X
SFAC C  H  Na  F  B
UNIT 7 20 1 12 3

L.S. 24
BOND
acta

temp 137
FMAP 2
PLAN 20

sump 0.65 0 1 2

WGHT    0.200000
FVAR       0.93189   0.65000
NA1   3    0.000000    0.000000    0.000000    10.02083    0.22468    0.22468 =
         0.22468    0.00000    0.00000    0.00000
C1    1    0.377762   -0.622238    0.377762    20.16667    0.13139    0.13139 =
         0.13139   -0.00399   -0.00399   -0.00399
C2    1    0.256795   -0.500000    0.500000    20.12500    0.10871    0.21352 =
         0.21352    0.00000    0.00000    0.00000
F1    4    0.158047   -0.593553    1.000000    10.25000    0.31165    0.39387 =
         0.40482    0.00000    0.00000    0.15508
B1    5    0.000000   -0.500000    1.000000    10.06250    0.07472    0.08670 =
         0.07472    0.00000    0.00000    0.00000
HKLF 4




REM  1-HTP in Pm-3m
REM R1 =  0.2329 for      73 Fo > 4sig(Fo)  and  0.2858 for all     142 data
REM     17 parameters refined using      1 restraints

END

WGHT      0.2000      0.0000

REM Highest difference peak  0.322,  deepest hole -0.496,  1-sigma level  0.111
Q1    1   0.3069 -0.6931  0.3069  10.16667  0.05    0.32
Q2    1   0.0858 -0.6688  1.0000  10.50000  0.05    0.25
Q3    1   0.3525 -0.5000  0.3525  10.25000  0.05    0.24
Q4    1   0.0000  0.1718  0.0000  10.12500  0.05    0.20
Q5    1   0.3310 -0.5000  1.0000  10.25000  0.05    0.19
Q6    1   0.1628 -0.6914  1.1628  10.50000  0.05    0.17
Q7    1   0.1547 -0.5000  0.9017  10.50000  0.05    0.14
Q8    1   0.1579 -0.5000  0.5000  10.12500  0.05    0.01
Q9    1   0.1515 -0.5592  0.5000  10.50000  0.05    0.00
;
_shelx_res_checksum              98512
