
#=======================================================================
data_global
#=======================================================================

_audit_creation_method                   'Jana2006 Version : 12/01/2016'



# 1. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic            ?
_journal_date_to_coeditor                ?
_journal_date_from_coeditor              ?
_journal_date_accepted                   ?
_journal_date_printers_first             ?
_journal_date_printers_final             ?
_journal_date_proofs_out                 ?
_journal_date_proofs_in                  ?
_journal_coeditor_name                   ?
_journal_coeditor_code                   ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code                 ?
_journal_paper_category                  ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                      ?
_journal_name_full                       'Dalton Transactions'
_journal_year                            ?
_journal_volume                          ?
_journal_issue                           ?
_journal_page_first                      ?
_journal_page_last                       ?
_journal_suppl_publ_number               ?
_journal_suppl_publ_pages                ?

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

# 2. SUBMISSION DETAILS

_publ_contact_author_name                'Jaroń, Tomasz'
_publ_contact_author_address
; Centre of New Technologies, University of Warsaw, Banacha 2c, 02097 Warsaw, Poland
;
_publ_contact_author_email               'tjaron@uw.edu.pl'
_publ_contact_author_fax                 ?
_publ_contact_author_phone               ?

_publ_requested_journal                  ?
_publ_requested_category                 ?

_publ_contact_letter
; ?
;

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; New hydrogen-rich ammonium metal borohydrides, (NH4)[M(BH4)4], M = Y, Sc, Al, as potential H2 sources
;
_publ_section_title_footnote
.
loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
_publ_author_email
'Starobrat, Agnieszka'
;
Centre of New Technologies, University of Warsaw, Banacha 2c, 02097 Warsaw, Poland,
College of Inter-Faculty Individual Studies in Mathematics and Natural Sciences (MISMaP), University of Warsaw, Banacha 2c, 02097 Warsaw, Poland
;
.
?
'Jaroń, Tomasz'
;
Centre of New Technologies, University of Warsaw, Banacha 2c. 02097 Warsaw, Poland
;
.
;
tjaron@uw.edu.pl
;
'Grochala, Wojciech'
;
Centre of New Technologies, University of Warsaw, Banacha 2c, 02097 Warsaw, Poland
;
?
?

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

# 4. TEXT

_publ_section_synopsis
; ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_introduction
; ?
;
_publ_section_experimental
; ?
;
_publ_section_exptl_prep
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_exptl_solution
; ?
;
_publ_section_discussion
; ?
;
_publ_section_acknowledgements
; ?
;
_publ_section_references
;
Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352.

Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790.

# enable this reference if Diamond ver. 2 was used for visualization
#Brandenburg, K. (1999). DIAMOND. Version. 2.1c.
#Crystal Impact GbR, Bonn, Germany.

# enable this reference if Diamond ver. 3 was used for visualization
#Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3.
#Crystal Impact GbR, Postfach 1251, D-53002 Bonn, Germany.

# enable this reference if SIR97 was used for solving of the structure
#Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C.,
#Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997).
#SIR97. A Package for Crystal Structure Solution by Direct Methods
#and Refinement, Bari, Rome, Italy.

# use this reference if SIR2002 was used for solving of the structure
#Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G., Giacovazzo, C.,
#Polidori, G., Spagna, R.
#SIR2002: the program, J. Appl. Cryst, (2003). 36, 1103


# use this reference if SIR2011 was used for solving of the structure
#Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano,
#G.L., Giacovazzo, C., Mallamo. M., Mazzone, A., Polidori, G., Spagna, R.
#SIR2011: a new package for crystal structure determination and refinement,
#J.Appl.Cryst. (2012) 45, 357-361

# enable this reference if bond valences were calculated
#Brown, I. D. (1996). J. Appl. Cryst. 29, 479-480.

# enable this reference if Xshape wase used for crystal shape refinement
#Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany.


# enable this reference if Flack coefficient was refined
#Flack, H. D. (1983). Acta Cryst. A39, 876-881.
;
_publ_section_figure_captions
; ?
;
_publ_section_table_legends
; ?
;

#=======================================================================
data_I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 'B4 H16 Sc, Li'
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'B4 H16 Li1 Sc1'
_chemical_formula_weight                 111.3
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting                   tetragonal
_symmetry_space_group_name_H-M           'I 4/m'
_symmetry_space_group_name_Hall          '-I 4'
_symmetry_Int_Tables_number              87

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z
 3   -y,x,z
 4   y,-x,z
 5   -x,-y,-z
 6   x,y,-z
 7   y,-x,-z
 8   -y,x,-z
 9   x+1/2,y+1/2,z+1/2
 10  -x+1/2,-y+1/2,z+1/2
 11  -y+1/2,x+1/2,z+1/2
 12  y+1/2,-x+1/2,z+1/2
 13  -x+1/2,-y+1/2,-z+1/2
 14  x+1/2,y+1/2,-z+1/2
 15  y+1/2,-x+1/2,-z+1/2
 16  -y+1/2,x+1/2,-z+1/2

_cell_length_a                           14.2842(4)
_cell_length_b                           14.2842(4)
_cell_length_c                           7.3758(2)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             1504.96(8)


_cell_formula_units_Z                    8
_cell_measurement_temperature            295
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            0.9821
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     120

_pd_spec_size_axial                      ?
_pd_spec_size_equat                      ?
_pd_spec_size_thick                      ?
_pd_spec_mounting                        'quartz capillary'
_pd_spec_mount_mode                      transmission
_pd_spec_shape                           cylinder
_pd_char_particle_morphology             ?
_pd_char_colour                          white
_pd_prep_cool_rate                       ?
_pd_prep_pressure                        ?
_pd_prep_temperature                     295

_exptl_absorpt_coefficient_mu            7.273
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?
_pd_instr_location
; ?
;
_pd_calibration_special_details
; ?
;

_diffrn_ambient_temperature              295
_diffrn_source                           ?
_diffrn_source_target                    ?
_diffrn_source_type                      ?
_diffrn_radiation_type                   'Cu K\a'
_diffrn_radiation_wavelength             1.5418
_diffrn_radiation_monochromator          ?
_diffrn_measurement_device               ?
_diffrn_measurement_device_type          'Bruker D8 Discover'
_diffrn_detector                         'one-dimensional'
_diffrn_detector_type                    'LYNXEYE'

_pd_meas_scan_method                     ?
_pd_meas_special_details
; ?
;
_pd_meas_number_of_points                4822
_pd_meas_2theta_range_min                6.010
_pd_meas_2theta_range_max                79.989
_pd_meas_2theta_range_inc                0.015

_diffrn_radiation_probe                  X-ray

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

# 8. REFINEMENT DATA

_pd_proc_ls_special_details
; ?
;
_pd_proc_ls_profile_function             'Pseudo-Voigt'
_pd_proc_ls_background_function          '36 Legendre polynoms'
_pd_proc_ls_pref_orient_corr             none
_pd_proc_ls_prof_R_factor                0.0065
_pd_proc_ls_prof_wR_factor               0.0097
_pd_proc_ls_prof_wR_expected             0.3594

_refine_special_details
; ?
;

_refine_ls_R_factor_gt                   0.0357
_refine_ls_wR_factor_gt                  0.0295
_refine_ls_R_factor_all                  0.0484
_refine_ls_wR_factor_all                 0.0315
_refine_ls_goodness_of_fit_all           0.03
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_parameters             105
_refine_ls_number_restraints             47
_refine_ls_number_constraints            1
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             ?
_refine_ls_hydrogen_treatment            'refall'
_refine_ls_shift/su_max                  0.0402
_refine_ls_shift/su_mean                 0.0019
_refine_diff_density_max                 0.11
_refine_diff_density_min                 -0.15
_refine_ls_extinction_method             ?
_refine_ls_extinction_coef               ?

_pd_proc_2theta_range_min                6.01
_pd_proc_2theta_range_max                79.989
_pd_proc_2theta_range_inc                0.015
_pd_proc_wavelength                      ?

_pd_block_diffractogram_id               ?

_pd_proc_info_excluded_regions           ?
_pd_proc_info_data_reduction             ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 B    0.0090  0.0039
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 H    0.0000  0.0000
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Li   0.0008  0.0003
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Sc   0.3119  1.5331
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
B10 . H1 . 1.15 0.01
B10 . H7 . 1.15 0.01
B10 . H12 . 1.15 0.01
B14 . H3 . 1.15 0.01
B14 . H5 . 1.15 0.01
B14 . H13 . 1.15 0.01
B14 . H15 . 1.15 0.01
B19 . H4 . 1.15 0.01
B19 . H8 . 1.15 0.01
B19 . H20 . 1.15 0.01
Sc9 . H1 . 2.1 0.01
Sc9 . H3 . 2.1 0.01
Sc9 . H3 6_556 2.1 0.01
Sc9 . H4 . 2.1 0.01
Sc9 . H5 . 2.1 0.01
Sc9 . H5 6_556 2.1 0.01
Sc9 . H7 . 2.1 0.01
Sc9 . H7 6_556 2.1 0.01
Sc9 . H8 . 2.1 0.01
Sc9 . H8 6_556 2.1 0.01
Sc9 . H15 . 2.1 0.01
Sc9 . H15 6_556 2.1 0.01
H13 . H13 6_555 2.2 0.01

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
H1 . B10 . H7 . 109.47 0.05
H1 . B10 . H7 6_556 109.47 0.05
H1 . B10 . H12 . 109.47 0.05
H7 . B10 . H7 6_556 109.47 0.05
H7 . B10 . H12 . 109.47 0.05
H7 6_556 B10 . H12 . 109.47 0.05
H3 . B14 . H5 . 109.47 0.05
H3 . B14 . H13 . 109.47 0.05
H3 . B14 . H15 . 109.47 0.05
H5 . B14 . H13 . 109.47 0.05
H5 . B14 . H15 . 109.47 0.05
H13 . B14 . H15 . 109.47 0.05
H4 . B19 . H8 . 109.47 0.05
H4 . B19 . H8 6_556 109.47 0.05
H4 . B19 . H20 . 109.47 0.05
H8 . B19 . H8 6_556 109.47 0.05
H8 . B19 . H20 . 109.47 0.05
H8 6_556 B19 . H20 . 109.47 0.05
B10 . Sc9 . B14 . 109.47 0.5
B10 . Sc9 . B14 6_556 109.47 0.5
B10 . Sc9 . B19 . 109.47 0.5
B14 . Sc9 . B14 6_556 109.47 0.5
B14 . Sc9 . B19 . 109.47 0.5
B14 6_556 Sc9 . B19 . 109.47 0.5

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  H1 H 0.8058(12) 0.4168(7) 0.5 Uiso 0.049(5) 8 1 d . . .
  H3 H 0.7572(10) 0.556(4) 0.2130(9) Uiso 0.049(5) 16 1 d . . .
  H4 H 0.7579(11) 0.7092(8) 0.5 Uiso 0.049(5) 8 1 d . . .
  H5 H 0.680(3) 0.4784(16) 0.348(4) Uiso 0.049(5) 16 1 d . . .
  H7 H 0.8892(6) 0.4940(9) 0.3731(11) Uiso 0.049(5) 16 1 d . . .
  H8 H 0.8610(6) 0.6635(8) 0.6252(11) Uiso 0.049(5) 16 1 d . . .
  B10 B 0.8797(8) 0.4486(7) 0.5 Uiso 0.041(4) 8 1 d . . .
  H12 H 0.9347(13) 0.3893(12) 0.5 Uiso 0.049(5) 8 1 d . . .
  H13 H 0.6382(8) 0.5354(10) 0.1463(6) Uiso 0.049(5) 16 1 d . . .
  B14 B 0.6830(4) 0.5440(6) 0.2607(5) Uiso 0.041(4) 16 1 d . . .
  H15 H 0.659(2) 0.607(2) 0.343(4) Uiso 0.049(5) 16 1 d . . .
  Sc9 Sc 0.77320(19) 0.5614(2) 0.5 Uani 0.0302(19) 8 1 d . . .
  B19 B 0.8377(7) 0.7029(6) 0.5 Uiso 0.041(4) 8 1 d . . .
  H20 H 0.8705(12) 0.7765(10) 0.5 Uiso 0.049(5) 8 1 d . . .
  Li1 Li 0.5 0.5 0.290(5) Uiso 0.1 4 1 d . . .
  Li2 Li 0.25 0.120(4) 0.5 Uiso 0.1 8 0.5 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 Sc9 Sc 0.037(4) 0.021(4) 0.0328(19) 0.000(3) 0 0

loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


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

# 10. MOLECULAR GEOMETRY


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
  B10 H1 . . 1.149(19) ?
  B10 H7 . . 1.147(12) ?
  B10 H7 . 6_556 1.147(12) ?
  B10 H12 . . 1.16(2) ?
  B10 Sc9 . . 2.215(11) ?
  B14 H3 . . 1.130(17) ?
  B14 H5 . . 1.14(3) ?
  B14 H13 . . 1.066(9) ?
  B14 H15 . . 1.14(3) ?
  B14 Sc9 . . 2.199(5) ?
  B14 Li1 . . 2.697(6) ?
  B14 Li2 . 9_554 2.41(2) ?
  Sc9 H1 . . 2.117(11) ?
  Sc9 H3 . . 2.130(7) ?
  Sc9 H3 . 6_556 2.130(7) ?
  Sc9 H4 . . 2.124(11) ?
  Sc9 H5 . . 2.10(3) ?
  Sc9 H5 . 6_556 2.10(3) ?
  Sc9 H7 . . 2.133(10) ?
  Sc9 H7 . 6_556 2.133(10) ?
  Sc9 H8 . . 2.135(11) ?
  Sc9 H8 . 6_556 2.135(11) ?
  Sc9 H15 . . 2.10(3) ?
  Sc9 H15 . 6_556 2.10(3) ?
  Sc9 B19 . . 2.221(9) ?
  B19 H4 . . 1.143(18) ?
  B19 H8 . . 1.131(11) ?
  B19 H8 . 6_556 1.131(11) ?
  B19 H20 . . 1.151(17) ?
  Li1 H13 . . 2.296(18) ?
  Li1 H13 . 2_665 2.296(18) ?
  Li1 H13 . 3_655 2.296(18) ?
  Li1 H13 . 4_565 2.296(18) ?
  Li1 Li1 . 5_666 3.10(5) ?
  Li2 H3 . 9_445 1.82(4) ?
  Li2 H3 . 14_445 1.82(4) ?
  Li2 H12 . 4_565 2.14(3) ?
  Li2 H13 . 9_445 2.27(3) ?
  Li2 H13 . 14_445 2.27(3) ?
  Li2 H20 . 2_665 2.27(4) ?

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
  H1 B10 H7 . . . 109.5(8) ?
  H1 B10 H7 . . 6_556 109.5(8) ?
  H1 B10 H12 . . . 109.5(14) ?
  H1 B10 Sc9 . . . 70.0(8) ?
  H7 B10 H7 . . 6_556 109.5(12) ?
  H7 B10 H12 . . . 109.5(9) ?
  H7 B10 Sc9 . . . 70.8(7) ?
  H7 B10 H12 6_556 . . 109.5(9) ?
  H7 B10 Sc9 6_556 . . 70.8(7) ?
  H12 B10 Sc9 . . . 179.5(12) ?
  H3 B14 H5 . . . 109(3) ?
  H3 B14 H13 . . . 109.5(7) ?
  H3 B14 H15 . . . 109(3) ?
  H3 B14 Sc9 . . . 71.5(5) ?
  H3 B14 Li1 . . . 165.7(12) ?
  H3 B14 Li2 . . 9_554 46.3(14) ?
  H5 B14 H13 . . . 109.5(19) ?
  H5 B14 H15 . . . 109(2) ?
  H5 B14 Sc9 . . . 70.0(17) ?
  H5 B14 Li1 . . . 74(2) ?
  H5 B14 Li2 . . 9_554 147(2) ?
  H13 B14 H15 . . . 109.5(18) ?
  H13 B14 Sc9 . . . 179.0(6) ?
  H13 B14 Li1 . . . 56.9(9) ?
  H13 B14 Li2 . . 9_554 70.0(7) ?
  H15 B14 Sc9 . . . 70.1(16) ?
  H15 B14 Li1 . . . 81.1(17) ?
  H15 B14 Li2 . . 9_554 101(2) ?
  Sc9 B14 Li1 . . . 122.1(7) ?
  Sc9 B14 Li2 . . 9_554 111.0(5) ?
  Li1 B14 Li2 . . 9_554 123.6(7) ?
  H1 Sc9 H3 . . . 89.4(14) ?
  H1 Sc9 H3 . . 6_556 89.4(14) ?
  H1 Sc9 H4 . . . 173.2(6) ?
  H1 Sc9 H5 . . . 65.7(9) ?
  H1 Sc9 H5 . . 6_556 65.7(9) ?
  H1 Sc9 H7 . . . 52.3(5) ?
  H1 Sc9 H7 . . 6_556 52.3(5) ?
  H1 Sc9 H8 . . . 122.5(5) ?
  H1 Sc9 H8 . . 6_556 122.5(5) ?
  H1 Sc9 B10 . . . 30.6(5) ?
  H1 Sc9 B14 . . . 91.1(4) ?
  H1 Sc9 B14 . . 6_556 91.1(4) ?
  H1 Sc9 H15 . . . 118.1(10) ?
  H1 Sc9 H15 . . 6_556 118.1(10) ?
  H1 Sc9 B19 . . . 142.8(5) ?
  H3 Sc9 H3 . . 6_556 167.1(8) ?
  H3 Sc9 H4 . . . 91.4(14) ?
  H3 Sc9 H5 . . . 51.9(13) ?
  H3 Sc9 H5 . . 6_556 116.2(13) ?
  H3 Sc9 H7 . . . 68.4(8) ?
  H3 Sc9 H7 . . 6_556 120.2(9) ?
  H3 Sc9 H8 . . . 121.1(11) ?
  H3 Sc9 H8 . . 6_556 69.9(11) ?
  H3 Sc9 B10 . . . 92.7(11) ?
  H3 Sc9 B14 . . . 30.2(5) ?
  H3 Sc9 B14 . . 6_556 137.0(5) ?
  H3 Sc9 H15 . . . 51.8(11) ?
  H3 Sc9 H15 . . 6_556 118.3(10) ?
  H3 Sc9 B19 . . . 94.4(13) ?
  H3 Sc9 H4 6_556 . . 91.4(14) ?
  H3 Sc9 H5 6_556 . . 116.2(13) ?
  H3 Sc9 H5 6_556 . 6_556 51.9(13) ?
  H3 Sc9 H7 6_556 . . 120.2(9) ?
  H3 Sc9 H7 6_556 . 6_556 68.4(8) ?
  H3 Sc9 H8 6_556 . . 69.9(11) ?
  H3 Sc9 H8 6_556 . 6_556 121.1(11) ?
  H3 Sc9 B10 6_556 . . 92.7(11) ?
  H3 Sc9 B14 6_556 . . 137.0(5) ?
  H3 Sc9 B14 6_556 . 6_556 30.2(5) ?
  H3 Sc9 H15 6_556 . . 118.3(10) ?
  H3 Sc9 H15 6_556 . 6_556 51.8(11) ?
  H3 Sc9 B19 6_556 . . 94.4(13) ?
  H4 Sc9 H5 . . . 119.7(8) ?
  H4 Sc9 H5 . . 6_556 119.7(8) ?
  H4 Sc9 H7 . . . 121.9(5) ?
  H4 Sc9 H7 . . 6_556 121.9(5) ?
  H4 Sc9 H8 . . . 51.7(4) ?
  H4 Sc9 H8 . . 6_556 51.7(4) ?
  H4 Sc9 B10 . . . 142.5(5) ?
  H4 Sc9 B14 . . . 93.0(3) ?
  H4 Sc9 B14 . . 6_556 93.0(3) ?
  H4 Sc9 H15 . . . 67.3(10) ?
  H4 Sc9 H15 . . 6_556 67.3(10) ?
  H4 Sc9 B19 . . . 30.4(5) ?
  H5 Sc9 H5 . . 6_556 64.4(11) ?
  H5 Sc9 H7 . . . 90.1(10) ?
  H5 Sc9 H7 . . 6_556 118.0(9) ?
  H5 Sc9 H8 . . . 170.7(8) ?
  H5 Sc9 H8 . . 6_556 121.7(8) ?
  H5 Sc9 B10 . . . 91.3(9) ?
  H5 Sc9 B14 . . . 30.6(7) ?
  H5 Sc9 B14 . . 6_556 89.7(9) ?
  H5 Sc9 H15 . . . 52.4(12) ?
  H5 Sc9 H15 . . 6_556 88.6(13) ?
  H5 Sc9 B19 . . . 140.8(7) ?
  H5 Sc9 H7 6_556 . . 118.0(9) ?
  H5 Sc9 H7 6_556 . 6_556 90.1(10) ?
  H5 Sc9 H8 6_556 . . 121.7(8) ?
  H5 Sc9 H8 6_556 . 6_556 170.7(8) ?
  H5 Sc9 B10 6_556 . . 91.3(9) ?
  H5 Sc9 B14 6_556 . . 89.7(9) ?
  H5 Sc9 B14 6_556 . 6_556 30.6(7) ?
  H5 Sc9 H15 6_556 . . 88.6(13) ?
  H5 Sc9 H15 6_556 . 6_556 52.4(12) ?
  H5 Sc9 B19 6_556 . . 140.8(7) ?
  H7 Sc9 H7 . . 6_556 52.1(3) ?
  H7 Sc9 H8 . . . 92.4(4) ?
  H7 Sc9 H8 . . 6_556 70.2(4) ?
  H7 Sc9 B10 . . . 30.5(3) ?
  H7 Sc9 B14 . . . 93.0(3) ?
  H7 Sc9 B14 . . 6_556 139.2(4) ?
  H7 Sc9 H15 . . . 120.1(8) ?
  H7 Sc9 H15 . . 6_556 169.6(9) ?
  H7 Sc9 B19 . . . 95.1(4) ?
  H7 Sc9 H8 6_556 . . 70.2(4) ?
  H7 Sc9 H8 6_556 . 6_556 92.4(4) ?
  H7 Sc9 B10 6_556 . . 30.5(3) ?
  H7 Sc9 B14 6_556 . . 139.2(4) ?
  H7 Sc9 B14 6_556 . 6_556 93.0(3) ?
  H7 Sc9 H15 6_556 . . 169.6(9) ?
  H7 Sc9 H15 6_556 . 6_556 120.1(8) ?
  H7 Sc9 B19 6_556 . . 95.1(4) ?
  H8 Sc9 H8 . . 6_556 51.3(3) ?
  H8 Sc9 B10 . . . 95.4(4) ?
  H8 Sc9 B14 . . . 140.2(4) ?
  H8 Sc9 B14 . . 6_556 94.2(3) ?
  H8 Sc9 H15 . . . 119.0(10) ?
  H8 Sc9 H15 . . 6_556 90.5(9) ?
  H8 Sc9 B19 . . . 30.0(3) ?
  H8 Sc9 B10 6_556 . . 95.4(4) ?
  H8 Sc9 B14 6_556 . . 94.2(3) ?
  H8 Sc9 B14 6_556 . 6_556 140.2(4) ?
  H8 Sc9 H15 6_556 . . 90.5(9) ?
  H8 Sc9 H15 6_556 . 6_556 119.0(10) ?
  H8 Sc9 B19 6_556 . . 30.0(3) ?
  B10 Sc9 B14 . . . 108.7(3) ?
  B10 Sc9 B14 . . 6_556 108.7(3) ?
  B10 Sc9 H15 . . . 139.2(9) ?
  B10 Sc9 H15 . . 6_556 139.2(9) ?
  B10 Sc9 B19 . . . 112.1(4) ?
  B14 Sc9 B14 . . 6_556 106.7(2) ?
  B14 Sc9 H15 . . . 30.5(9) ?
  B14 Sc9 H15 . . 6_556 91.1(8) ?
  B14 Sc9 B19 . . . 110.2(3) ?
  B14 Sc9 H15 6_556 . . 91.1(8) ?
  B14 Sc9 H15 6_556 . 6_556 30.5(9) ?
  B14 Sc9 B19 6_556 . . 110.2(3) ?
  H15 Sc9 H15 . . 6_556 66.6(12) ?
  H15 Sc9 B19 . . . 92.5(9) ?
  H15 Sc9 B19 6_556 . . 92.5(9) ?
  H4 B19 H8 . . . 109.5(8) ?
  H4 B19 H8 . . 6_556 109.5(8) ?
  H4 B19 Sc9 . . . 70.1(7) ?
  H4 B19 H20 . . . 109.5(12) ?
  H8 B19 H8 . . 6_556 109.5(10) ?
  H8 B19 Sc9 . . . 70.7(7) ?
  H8 B19 H20 . . . 109.5(9) ?
  H8 B19 Sc9 6_556 . . 70.7(7) ?
  H8 B19 H20 6_556 . . 109.5(9) ?
  Sc9 B19 H20 . . . 179.6(11) ?
  H13 Li1 H13 . . 2_665 125.2(15) ?
  H13 Li1 H13 . . 3_655 77.8(8) ?
  H13 Li1 H13 . . 4_565 77.8(8) ?
  H13 Li1 B14 . . . 22.90(18) ?
  H13 Li1 B14 . . 2_665 148.1(15) ?
  H13 Li1 B14 . . 3_655 87.2(5) ?
  H13 Li1 B14 . . 4_565 88.7(5) ?
  H13 Li1 Li1 . . 5_666 117.4(8) ?
  H13 Li1 H13 2_665 . 3_655 77.8(8) ?
  H13 Li1 H13 2_665 . 4_565 77.8(8) ?
  H13 Li1 B14 2_665 . . 148.1(15) ?
  H13 Li1 B14 2_665 . 2_665 22.90(18) ?
  H13 Li1 B14 2_665 . 3_655 88.7(5) ?
  H13 Li1 B14 2_665 . 4_565 87.2(5) ?
  H13 Li1 Li1 2_665 . 5_666 117.4(8) ?
  H13 Li1 H13 3_655 . 4_565 125.2(15) ?
  H13 Li1 B14 3_655 . . 88.7(5) ?
  H13 Li1 B14 3_655 . 2_665 87.2(5) ?
  H13 Li1 B14 3_655 . 3_655 22.90(18) ?
  H13 Li1 B14 3_655 . 4_565 148.1(15) ?
  H13 Li1 Li1 3_655 . 5_666 117.4(8) ?
  H13 Li1 B14 4_565 . . 87.2(5) ?
  H13 Li1 B14 4_565 . 2_665 88.7(5) ?
  H13 Li1 B14 4_565 . 3_655 148.1(15) ?
  H13 Li1 B14 4_565 . 4_565 22.90(18) ?
  H13 Li1 Li1 4_565 . 5_666 117.4(8) ?
  B14 Li1 B14 . . 2_665 171.0(14) ?
  B14 Li1 B14 . . 3_655 89.6(3) ?
  B14 Li1 B14 . . 4_565 89.6(3) ?
  B14 Li1 Li1 . . 5_666 94.5(7) ?
  B14 Li1 B14 2_665 . 3_655 89.6(3) ?
  B14 Li1 B14 2_665 . 4_565 89.6(3) ?
  B14 Li1 Li1 2_665 . 5_666 94.5(7) ?
  B14 Li1 B14 3_655 . 4_565 171.0(14) ?
  B14 Li1 Li1 3_655 . 5_666 94.5(7) ?
  B14 Li1 Li1 4_565 . 5_666 94.5(7) ?
  H3 Li2 H3 9_445 . 14_445 119(3) ?
  H3 Li2 H12 9_445 . 4_565 76.4(12) ?
  H3 Li2 H13 9_445 . 9_445 50.5(10) ?
  H3 Li2 H13 9_445 . 14_445 101(2) ?
  H3 Li2 B14 9_445 . 9_445 26.7(6) ?
  H3 Li2 B14 9_445 . 14_445 119(3) ?
  H3 Li2 H20 9_445 . 2_665 111.7(10) ?
  H3 Li2 H12 14_445 . 4_565 76.4(12) ?
  H3 Li2 H13 14_445 . 9_445 101(2) ?
  H3 Li2 H13 14_445 . 14_445 50.5(10) ?
  H3 Li2 B14 14_445 . 9_445 119(3) ?
  H3 Li2 B14 14_445 . 14_445 26.7(6) ?
  H3 Li2 H20 14_445 . 2_665 111.7(10) ?
  H12 Li2 H13 4_565 . 9_445 117(2) ?
  H12 Li2 H13 4_565 . 14_445 117(2) ?
  H12 Li2 B14 4_565 . 9_445 101.9(14) ?
  H12 Li2 B14 4_565 . 14_445 101.9(14) ?
  H12 Li2 H20 4_565 . 2_665 161(2) ?
  H13 Li2 H13 9_445 . 14_445 56.7(8) ?
  H13 Li2 B14 9_445 . 9_445 26.1(4) ?
  H13 Li2 B14 9_445 . 14_445 82.0(11) ?
  H13 Li2 H20 9_445 . 2_665 79.3(5) ?
  H13 Li2 B14 14_445 . 9_445 82.0(11) ?
  H13 Li2 B14 14_445 . 14_445 26.1(4) ?
  H13 Li2 H20 14_445 . 2_665 79.3(5) ?
  B14 Li2 B14 9_445 . 14_445 106.1(15) ?
  B14 Li2 H20 9_445 . 2_665 89.6(4) ?
  B14 Li2 H20 14_445 . 2_665 89.6(4) ?

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
 ? ? ? ? ? ? ? ? ? ? ?

# start Validation Reply Form
_vrf_PLAT076_I
;
PROBLEM: Occupancy      0.500 less than 1.0 for Sp.pos  .        LI2       
RESPONSE: 'Disorder in the structure induces partial occupancy of some Li atoms.'
; 
# end Validation Reply Form
