# Electronic Supplementary Material (ESI) for Sustainable Energy & Fuels.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2218753'
loop_
_audit_author_name
_audit_author_address
'Yaroslav Filinchuk'
;Universite catholique de Louvain
Belgium
;
_audit_update_record             
;
2022-11-09 deposited with the CCDC.	2023-01-17 downloaded from the CCDC.
;

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C4 H28 Al B4 N4 Na'
_chemical_formula_weight         225.51
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
na 4.76260 3.28500 3.17360 8.84220 1.26740 0.31360 1.11280 129.42400 0.67600
0.12900 0.12400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
al 6.42020 3.03870 1.90020 0.74260 1.59360 31.54720 1.96460 85.08860 1.11510
0.20400 0.24600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.02900 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
b 2.05450 23.21850 1.33260 1.02100 1.09790 60.34980 0.70680 0.14030 -0.19320
0.00800 0.00400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x+1/2,-y+1/2,z+1/2

_cell_length_a                   12.3940(8)
_cell_length_b                   9.2278(6)
_cell_length_c                   12.9231(9)
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.110(3)
_cell_angle_gamma                90.0000
_cell_volume                     1472.12(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    297
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; Capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      297
_diffrn_source                   'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_target            Cu

_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Stoe StadiP'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 ?
_diffrn_detector_type            mythen
_pd_meas_scan_method             step

_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        3947
_pd_meas_2theta_range_min        2.09000
_pd_meas_2theta_range_max        61.28000
_pd_meas_2theta_range_inc        0.015003

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        3.4642
_pd_proc_ls_prof_wR_factor       4.7534
_pd_proc_ls_prof_wR_expected     2.8296

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       19.5288
_pd_proc_ls_prof_cwR_factor      16.4696
_pd_proc_ls_prof_cwR_expected    9.8041

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            2.8219
_pd_proc_ls_prof_echi2           2.9979

#  Items related to LS refinement

_refine_ls_R_I_factor            8.7871
_refine_ls_number_reflns         537
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        2.1269
_pd_proc_2theta_range_max        61.3169
_pd_proc_2theta_range_inc        0.015003
_pd_proc_wavelength              1.540600

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Na1 0.1405(8) 0.9180(10) 0.9767(7) 0.065(7) 1.00000 Uiso Na
Al1 0.4916(7) 0.9137(8) 0.7540(7) 0.044(5) 1.00000 Uiso Al
N11 0.6450(8) 0.8827(9) 0.7845(7) 0.05070 1.00000 Uiso N
H11 0.6594(8) 0.7742(9) 0.8029(7) 0.07600 1.00000 Uiso H
B11 0.6828(8) 0.9747(9) 0.8834(7) 0.05700 1.00000 Uiso B
H12 0.6777(8) 0.1031(9) 0.8635(7) 0.07600 1.00000 Uiso H
H13 0.7747(8) 0.9445(9) 0.9166(7) 0.07600 1.00000 Uiso H
H14 0.6276(8) 0.9473(9) 0.9511(7) 0.07600 1.00000 Uiso H
C11 0.7116(8) 0.9179(9) 0.6976(7) 0.05700 1.00000 Uiso C
H15 0.7915(8) 0.8578(9) 0.7077(7) 0.07600 1.00000 Uiso H
H16 0.6668(8) 0.8858(9) 0.6198(7) 0.07600 1.00000 Uiso H
H17 0.7258(8) 0.0391(9) 0.6929(7) 0.07600 1.00000 Uiso H
N21 0.4461(7) 0.8182(9) 0.6226(6) 0.05070 1.00000 Uiso N
H21 0.4988(7) 0.8551(9) 0.5710(6) 0.07600 1.00000 Uiso H
B21 0.4581(7) 0.6513(9) 0.6250(6) 0.05700 1.00000 Uiso B
H22 0.4001(7) 0.6001(9) 0.6860(6) 0.07600 1.00000 Uiso H
H23 0.5489(7) 0.6176(9) 0.6488(6) 0.07600 1.00000 Uiso H
H24 0.4292(7) 0.6000(9) 0.5402(6) 0.07600 1.00000 Uiso H
C21 0.3346(7) 0.8591(9) 0.5791(6) 0.05700 1.00000 Uiso C
H25 0.2961(7) 0.9369(9) 0.6329(6) 0.07600 1.00000 Uiso H
H26 0.2811(7) 0.7597(9) 0.5708(6) 0.07600 1.00000 Uiso H
H27 0.3384(7) 0.9095(9) 0.4993(6) 0.07600 1.00000 Uiso H
N31 0.4236(8) 0.8127(7) 0.8677(6) 0.05070 1.00000 Uiso N
H31 0.4267(8) 0.8825(7) 0.9299(6) 0.07600 1.00000 Uiso H
B31 0.3036(8) 0.7810(7) 0.8396(6) 0.05700 1.00000 Uiso B
H32 0.2746(8) 0.6847(7) 0.8918(6) 0.07600 1.00000 Uiso H
H33 0.2859(8) 0.7490(7) 0.7487(6) 0.07600 1.00000 Uiso H
H34 0.2516(8) 0.8873(7) 0.8573(6) 0.07600 1.00000 Uiso H
C31 0.4804(8) 0.6809(7) 0.9029(6) 0.05700 1.00000 Uiso C
H35 0.4807(8) 0.5987(7) 0.8371(6) 0.07600 1.00000 Uiso H
H36 0.5672(8) 0.7081(7) 0.9325(6) 0.07600 1.00000 Uiso H
H37 0.4405(8) 0.6306(7) 0.9702(6) 0.07600 1.00000 Uiso H
N41 0.4353(8) 0.1079(8) 0.7467(9) 0.05070 1.00000 Uiso N
H41 0.3511(8) 0.1133(8) 0.7294(9) 0.07600 1.00000 Uiso H
B41 0.4863(8) 0.1957(8) 0.6591(9) 0.05700 1.00000 Uiso B
H42 0.4700(8) 0.3253(8) 0.6686(9) 0.07600 1.00000 Uiso H
H43 0.5817(8) 0.1756(8) 0.6571(9) 0.07600 1.00000 Uiso H
H44 0.4436(8) 0.1552(8) 0.5761(9) 0.07600 1.00000 Uiso H
C41 0.4596(8) 0.1745(8) 0.8475(9) 0.05700 1.00000 Uiso C
H45 0.4704(8) 0.0879(8) 0.9106(9) 0.07600 1.00000 Uiso H
H46 0.3909(8) 0.2473(8) 0.8670(9) 0.07600 1.00000 Uiso H
H47 0.5355(8) 0.2441(8) 0.8504(9) 0.07600 1.00000 Uiso H

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2218755'
loop_
_audit_author_name
_audit_author_address
'Yaroslav Filinchuk'
;Universite catholique de Louvain
Belgium
;
_audit_update_record             
;
2022-11-09 deposited with the CCDC.	2023-01-17 downloaded from the CCDC.
;

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C3 H22 Al B3 N3 Na'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C3 H22 Al B3 N3 Na'
_chemical_formula_weight         ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
na 4.76260 3.28500 3.17360 8.84220 1.26740 0.31360 1.11280 129.42400 0.67600
0.12900 0.12400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
al 6.42020 3.03870 1.90020 0.74260 1.59360 31.54720 1.96460 85.08860 1.11510
0.20400 0.24600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.02900 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
b 2.05450 23.21850 1.33260 1.02100 1.09790 60.34980 0.70680 0.14030 -0.19320
0.00800 0.00400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x+1/2,-y+1/2,z+1/2

_cell_length_a                   19.044(4)
_cell_length_b                   7.7788(16)
_cell_length_c                   7.9811(16)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.687(6)
_cell_angle_gamma                90.0000
_cell_volume                     1178.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    297
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      297
_diffrn_source                   'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_target            Cu

_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Stoe StadiP'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 ?
_diffrn_detector_type            mythen
_pd_meas_scan_method             step

_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        3694
_pd_meas_2theta_range_min        5.09000
_pd_meas_2theta_range_max        60.48500
_pd_meas_2theta_range_inc        0.015003

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        1.0139
_pd_proc_ls_prof_wR_factor       1.4191
_pd_proc_ls_prof_wR_expected     0.7582

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       38.5051
_pd_proc_ls_prof_cwR_factor      22.4071
_pd_proc_ls_prof_cwR_expected    11.9717

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            3.5032
_pd_proc_ls_prof_echi2           3.5138

#  Items related to LS refinement

_refine_ls_R_I_factor            21.6314
_refine_ls_number_reflns         438
_refine_ls_number_parameters     29
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        5.1224
_pd_proc_2theta_range_max        60.5174
_pd_proc_2theta_range_inc        0.015003
_pd_proc_wavelength              1.540600

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Na1 0.6958(14) 0.398(3) 0.701(3) 0.256(16) 1.00000 Uiso Na
Al1 0.3765(10) 0.314(2) 0.800(2) 0.135(14) 1.00000 Uiso Al
H01 0.3171(10) 0.415(2) 0.702(2) 0.135(14) 1.00000 Uiso H
N11 0.4211(4) 0.451(2) 0.974(3) 0.03800 1.00000 Uiso N
H11 0.4709(4) 0.402(2) 0.990(3) 0.01267 1.00000 Uiso H
B11 0.3915(4) 0.465(2) 1.136(3) 0.05066 1.00000 Uiso B
H12 0.3349(4) 0.400(2) 1.134(3) 0.06333 1.00000 Uiso H
H13 0.4304(4) 0.396(2) 1.240(3) 0.06333 1.00000 Uiso H
H14 0.3875(4) 0.614(2) 1.181(3) 0.06333 1.00000 Uiso H
C11 0.4272(4) 0.629(2) 0.894(3) 0.05066 1.00000 Uiso C
H15 0.4416(4) 0.727(2) 0.996(3) 0.01267 1.00000 Uiso H
H16 0.3759(4) 0.668(2) 0.823(3) 0.01267 1.00000 Uiso H
H17 0.4691(4) 0.626(2) 0.800(3) 0.01267 1.00000 Uiso H
N21 0.4327(7) 0.2070(18) 0.6467(15) 0.03800 1.00000 Uiso N
H21 0.4762(7) 0.1590(18) 0.7172(15) 0.01267 1.00000 Uiso H
B21 0.4586(7) 0.3404(18) 0.5231(15) 0.05066 1.00000 Uiso B
H22 0.4890(7) 0.2735(18) 0.4150(15) 0.06333 1.00000 Uiso H
H23 0.4100(7) 0.4249(18) 0.4604(15) 0.06333 1.00000 Uiso H
H24 0.4967(7) 0.4399(18) 0.6019(15) 0.06333 1.00000 Uiso H
C21 0.3989(7) 0.0696(18) 0.5487(15) 0.05066 1.00000 Uiso C
H25 0.3948(7) 0.1032(18) 0.4103(15) 0.01267 1.00000 Uiso H
H26 0.3447(7) 0.0449(18) 0.5910(15) 0.01267 1.00000 Uiso H
H27 0.4302(7) -0.0526(18) 0.5717(15) 0.01267 1.00000 Uiso H
N31 0.3316(6) 0.1139(20) 0.915(3) 0.03800 1.00000 Uiso N
H31 0.2789(6) 0.1151(20) 0.869(3) 0.01267 1.00000 Uiso H
B31 0.3342(6) 0.1341(20) 1.099(3) 0.05066 1.00000 Uiso B
H32 0.2850(6) 0.2191(20) 1.138(3) 0.06333 1.00000 Uiso H
H33 0.3894(6) 0.1940(20) 1.153(3) 0.06333 1.00000 Uiso H
H34 0.3300(6) -0.0068(20) 1.161(3) 0.06333 1.00000 Uiso H
C31 0.3579(6) -0.0672(20) 0.870(3) 0.05066 1.00000 Uiso C
H35 0.3245(6) -0.1232(20) 0.760(3) 0.01267 1.00000 Uiso H
H36 0.4139(6) -0.0616(20) 0.836(3) 0.01267 1.00000 Uiso H
H37 0.3572(6) -0.1545(20) 0.981(3) 0.01267 1.00000 Uiso H

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2218754'
loop_
_audit_author_name
_audit_author_address
'Yaroslav Filinchuk'
;Universite catholique de Louvain
Belgium
;
_audit_update_record             
;
2022-11-09 deposited with the CCDC.	2023-01-17 downloaded from the CCDC.
;

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            Sodium
_chemical_formula_moiety         Na
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            ?
_chemical_formula_weight         ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
cl 11.46040 0.01040 7.19640 1.16620 6.25560 18.51940 1.64550 47.77840 -9.55740
0.34800 0.70200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
y,z,x
-y,-z,x
y,-z,-x
-y,z,-x
z,x,y
-z,x,-y
-z,-x,y
z,-x,-y
y,x,z
-y,x,-z
y,-x,-z
-y,-x,z
z,y,x
-z,-y,x
-z,y,-x
z,-y,-x
x,z,y
x,-z,-y
-x,-z,y
-x,z,-y
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
-y,-z,-x
y,z,-x
-y,z,x
y,-z,x
-z,-x,-y
z,-x,y
z,x,-y
-z,x,y
-y,-x,-z
y,-x,z
-y,x,z
y,x,-z
-z,-y,-x
z,y,-x
z,-y,x
-z,y,x
-x,-z,-y
-x,z,y
x,z,-y
x,-z,y
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
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
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,x+1/2,z
-y+1/2,x+1/2,-z
y+1/2,-x+1/2,-z
-y+1/2,-x+1/2,z
z+1/2,y+1/2,x
-z+1/2,-y+1/2,x
-z+1/2,y+1/2,-x
z+1/2,-y+1/2,-x
x+1/2,z+1/2,y
x+1/2,-z+1/2,-y
-x+1/2,-z+1/2,y
-x+1/2,z+1/2,-y
-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
-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
-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,-x+1/2,-z
y+1/2,-x+1/2,z
-y+1/2,x+1/2,z
y+1/2,x+1/2,-z
-z+1/2,-y+1/2,-x
z+1/2,y+1/2,-x
z+1/2,-y+1/2,x
-z+1/2,y+1/2,x
-x+1/2,-z+1/2,-y
-x+1/2,z+1/2,y
x+1/2,z+1/2,-y
x+1/2,-z+1/2,y
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
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
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,x,z+1/2
-y+1/2,x,-z+1/2
y+1/2,-x,-z+1/2
-y+1/2,-x,z+1/2
z+1/2,y,x+1/2
-z+1/2,-y,x+1/2
-z+1/2,y,-x+1/2
z+1/2,-y,-x+1/2
x+1/2,z,y+1/2
x+1/2,-z,-y+1/2
-x+1/2,-z,y+1/2
-x+1/2,z,-y+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,-z+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
-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,-x,-z+1/2
y+1/2,-x,z+1/2
-y+1/2,x,z+1/2
y+1/2,x,-z+1/2
-z+1/2,-y,-x+1/2
z+1/2,y,-x+1/2
z+1/2,-y,x+1/2
-z+1/2,y,x+1/2
-x+1/2,-z,-y+1/2
-x+1/2,z,y+1/2
x+1/2,z,-y+1/2
x+1/2,-z,y+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
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
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,x+1/2,z+1/2
-y,x+1/2,-z+1/2
y,-x+1/2,-z+1/2
-y,-x+1/2,z+1/2
z,y+1/2,x+1/2
-z,-y+1/2,x+1/2
-z,y+1/2,-x+1/2
z,-y+1/2,-x+1/2
x,z+1/2,y+1/2
x,-z+1/2,-y+1/2
-x,-z+1/2,y+1/2
-x,z+1/2,-y+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
-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
-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,-x+1/2,-z+1/2
y,-x+1/2,z+1/2
-y,x+1/2,z+1/2
y,x+1/2,-z+1/2
-z,-y+1/2,-x+1/2
z,y+1/2,-x+1/2
z,-y+1/2,x+1/2
-z,y+1/2,x+1/2
-x,-z+1/2,-y+1/2
-x,z+1/2,y+1/2
x,z+1/2,-y+1/2
x,-z+1/2,y+1/2

_cell_length_a                   5.6793(6)
_cell_length_b                   5.6793(6)
_cell_length_c                   5.6793(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     183.18(3)
_cell_formula_units_Z            ?
_cell_measurement_temperature    ?
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      ?
_diffrn_source                   synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_source_target            synchrotron

_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  'pilatus 2M'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        0
_pd_meas_2theta_range_min        2.09000
_pd_meas_2theta_range_max        61.28000
_pd_meas_2theta_range_inc        0.015003

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        3.4642
_pd_proc_ls_prof_wR_factor       4.7534
_pd_proc_ls_prof_wR_expected     2.8296

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       19.5288
_pd_proc_ls_prof_cwR_factor      16.4696
_pd_proc_ls_prof_cwR_expected    9.8041

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            2.8219
_pd_proc_ls_prof_echi2           2.9979

#  Items related to LS refinement

_refine_ls_R_I_factor            7.8270
_refine_ls_number_reflns         6
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        2.1269
_pd_proc_2theta_range_max        61.3169
_pd_proc_2theta_range_inc        0.015003
_pd_proc_wavelength              1.540600

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Na 0.00000 0.00000 0.00000 0.02533 1.00000 Uiso Na
Cl 0.50000 0.50000 0.50000 0.02533 1.00000 Uiso Cl

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
