# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1914477'
loop_
_audit_author_name
_audit_author_address
'Agnieszka Starobrat'
;University of Warsaw
Poland
;
_audit_update_record             
;
2019-06-26 deposited with the CCDC.	2019-07-02 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        'Rubidium scandium borohydride'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'B4 H16 Rb1 Sc1'
_chemical_formula_weight         189.8
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c m'
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_Int_Tables_number      57

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x,-y+1/2,-z
5 -x,-y,-z
6 x,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x,y+1/2,z

_cell_length_a                   7.6514(10)
_cell_length_b                   11.1821(14)
_cell_length_c                   11.2443(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     962.1(2)


_cell_formula_units_Z            4
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.3104
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             376

_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             ?

_exptl_absorpt_coefficient_mu    11.84
_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      293
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_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             cont
_pd_meas_special_details         
; ?
;
_pd_meas_number_of_points        5475
_pd_meas_2theta_range_min        6.000
_pd_meas_2theta_range_max        89.999
_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  '35 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_prof_R_factor        0.0084
_pd_proc_ls_prof_wR_factor       0.0123
_pd_proc_ls_prof_wR_expected     0.2537

_refine_special_details          
; ?
;

_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_gt          0.0212
_refine_ls_R_factor_all          0.0618
_refine_ls_wR_factor_all         0.0356
_refine_ls_goodness_of_fit_all   0.05
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_parameters     88
_refine_ls_number_restraints     39
_refine_ls_number_constraints    1
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refall
_refine_ls_shift/su_max          0.0153
_refine_ls_shift/su_mean         0.0019
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?

_pd_proc_2theta_range_min        6
_pd_proc_2theta_range_max        89.999
_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'
Rb -0.4688 1.6079 '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
B1 . H11 . 1.15 0.01
B1 . H12 . 1.15 0.01
B1 . H13 . 1.15 0.01
B1 . H14 . 1.15 0.01
B2 . H21 . 1.15 0.01
B2 . H22 . 1.15 0.01
B2 . H23 . 1.15 0.01
B3 . H31 . 1.15 0.01
B3 . H32 . 1.15 0.01
B3 . H33 . 1.15 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
H11 . B1 . H12 . 109.47 0.01
H11 . B1 . H13 . 109.47 0.01
H11 . B1 . H14 . 109.47 0.01
H12 . B1 . H13 . 109.47 0.01
H12 . B1 . H14 . 109.47 0.01
H13 . B1 . H14 . 109.47 0.01
H21 . B2 . H22 . 109.47 0.01
H21 . B2 . H23 . 109.47 0.01
H21 . B2 . H21 6_553 109.47 0.01
H22 . B2 . H23 . 109.47 0.01
H22 . B2 . H21 6_553 109.47 0.01
H23 . B2 . H21 6_553 109.47 0.01
H31 . B3 . H32 . 109.47 0.01
H31 . B3 . H33 . 109.47 0.01
H31 . B3 . H32 6_553 109.47 0.01
H32 . B3 . H33 . 109.47 0.01
H32 . B3 . H32 6_553 109.47 0.01
H33 . B3 . H32 6_553 109.47 0.01

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
Sc1 . H11 . 1 0.01
Sc1 . H13 . 1 0.01
Sc1 . H14 . 1 0.01
Sc1 . H11 6_553 1 0.01
Sc1 . H13 6_553 1 0.01
Sc1 . H14 6_553 1 0.01
Sc1 . H21 6_453 1 0.01
Sc1 . H21 1_455 1 0.01
Sc1 . H23 1_455 1 0.01
Sc1 . H31 . 1 0.01
Sc1 . H32 . 1 0.01
Sc1 . H32 6_553 1 0.01

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
Rb1 Rb 0.5835(3) 0.25 -0.5 Uani 0.0908(19) 4 1 d . . .
Sc1 Sc 0.1582(4) 0.1354(4) -0.75 Uani 0.060(3) 4 1 d . . .
B1 B 0.2300(3) 0.0240(6) -0.57863(4) Uiso 0.022(5) 8 1 d . . .
H11 H 0.3561(4) 0.0550(7) -0.62486(2) Uiso 0.027(6) 8 1 d . . .
H12 H 0.2650(3) -0.0304(8) -0.49511(9) Uiso 0.027(6) 8 1 d . . .
H13 H 0.1484(7) 0.1060(6) -0.5518(2) Uiso 0.027(6) 8 1 d . . .
H14 H 0.150449 -0.0348(4) -0.642759 Uiso 0.027(6) 8 1 d . . .
B2 B 0.8576(7) 0.1826(9) -0.75 Uiso 0.022(5) 4 1 d . . .
H21 H 0.9222(10) 0.2222(7) -0.83351(4) Uiso 0.027(6) 8 1 d . . .
H22 H 0.7111(8) 0.2055(13) -0.75 Uiso 0.027(6) 4 1 d . . .
H23 H 0.874756 0.0804(9) -0.75 Uiso 0.027(6) 4 1 d . . .
B3 B 0.3233(2) 0.3137(7) -0.75 Uiso 0.022(5) 4 1 d . . .
H31 H 0.4162(4) 0.2328(7) -0.75 Uiso 0.027(6) 4 1 d . . .
H32 H 0.2366(2) 0.3107(6) -0.66649(4) Uiso 0.027(6) 8 1 d . . .
H33 H 0.403755 0.4005(7) -0.75 Uiso 0.027(6) 4 1 d . . .



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

# 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
Rb1 H12 . 5_654 2.716(8) ?
Rb1 H12 . 8_655 2.716(8) ?
Rb1 H22 . . 3.017(3) ?
Rb1 H22 . 4_554 3.017(3) ?
Rb1 H31 . . 3.0949(18) ?
Rb1 H31 . 4_554 3.0949(18) ?
Sc1 B1 . . 2.360(4) ?
Sc1 B1 . 6_553 2.360(4) ?
Sc1 B2 . 1_455 2.360(7) ?
Sc1 B3 . . 2.360(7) ?
B1 H11 . . 1.150(5) ?
B1 H12 . . 1.150(6) ?
B1 H13 . . 1.150(8) ?
B1 H14 . . 1.150(5) ?
B2 H21 . . 1.150(6) ?
B2 H21 . 6_553 1.150(6) ?
B2 H22 . . 1.150(9) ?
B2 H23 . . 1.150(14) ?
B3 H31 . . 1.150(9) ?
B3 H32 . . 1.1500(14) ?
B3 H32 . 6_553 1.1500(14) ?
B3 H33 . . 1.150(9) ?

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
H12 Rb1 H12 5_654 . 8_655 129.47(15) ?
H12 Rb1 H22 5_654 . . 72.2(3) ?
H12 Rb1 H22 5_654 . 4_554 91.7(3) ?
H12 Rb1 H31 5_654 . . 95.86(15) ?
H12 Rb1 H31 5_654 . 4_554 104.54(15) ?
H12 Rb1 H22 8_655 . . 91.7(3) ?
H12 Rb1 H22 8_655 . 4_554 72.2(3) ?
H12 Rb1 H31 8_655 . . 104.54(15) ?
H12 Rb1 H31 8_655 . 4_554 95.86(15) ?
H22 Rb1 H22 . . 4_554 142.25(18) ?
H22 Rb1 H31 . . . 43.72(13) ?
H22 Rb1 H31 . . 4_554 172.0(3) ?
H22 Rb1 H31 4_554 . . 172.0(3) ?
H22 Rb1 H31 4_554 . 4_554 43.72(13) ?
H31 Rb1 H31 . . 4_554 131.12(11) ?
B1 Sc1 B1 . . 6_553 109.5(2) ?
B1 Sc1 B2 . . 1_455 110.17(16) ?
B1 Sc1 B3 . . . 108.76(17) ?
B1 Sc1 B2 6_553 . 1_455 110.17(16) ?
B1 Sc1 B3 6_553 . . 108.76(17) ?
B2 Sc1 B3 1_455 . . 109.5(3) ?
Sc1 B1 H11 . . . 70.5(3) ?
Sc1 B1 H12 . . . 180 ?
Sc1 B1 H13 . . . 70.5(3) ?
Sc1 B1 H14 . . . 70.5(3) ?
H11 B1 H12 . . . 109.5(3) ?
H11 B1 H13 . . . 109.5(7) ?
H11 B1 H14 . . . 109.5(3) ?
H12 B1 H13 . . . 109.5(4) ?
H12 B1 H14 . . . 109.5(7) ?
H13 B1 H14 . . . 109.5(4) ?
Sc1 B2 H21 1_655 . . 70.5(4) ?
Sc1 B2 H21 1_655 . 6_553 70.5(4) ?
Sc1 B2 H22 1_655 . . 180 ?
Sc1 B2 H23 1_655 . . 70.5(3) ?
H21 B2 H21 . . 6_553 109.5(8) ?
H21 B2 H22 . . . 109.5(7) ?
H21 B2 H23 . . . 109.5(6) ?
H21 B2 H22 6_553 . . 109.5(7) ?
H21 B2 H23 6_553 . . 109.5(6) ?
H22 B2 H23 . . . 109.5(10) ?
Sc1 B3 H31 . . . 70.5(4) ?
Sc1 B3 H32 . . . 70.5(4) ?
Sc1 B3 H32 . . 6_553 70.5(4) ?
Sc1 B3 H33 . . . 180 ?
H31 B3 H32 . . . 109.5(5) ?
H31 B3 H32 . . 6_553 109.5(5) ?
H31 B3 H33 . . . 109.5(4) ?
H32 B3 H32 . . 6_553 109.47(17) ?
H32 B3 H33 . . . 109.5(5) ?
H32 B3 H33 6_553 . . 109.5(5) ?

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
? ? ? ? ? ? ? ? ? ? ?


#=======================================================================
_exptl_crystal_colour            white
####################################################################### 
# 
# 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_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1914482'
loop_
_audit_author_name
_audit_author_address
'Agnieszka Starobrat'
;Centre of New Technologies, University of Warsaw
Poland
;
_audit_update_record             
;
2019-05-07 deposited with the CCDC.	2019-07-02 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            'Cl6 Cs3 Sc1'
_chemical_formula_weight         656.4
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

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

# 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'
_symmetry_Int_Tables_number      225

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -x,y,-z
4 x,-y,-z
5 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 y,x,-z
14 -y,-x,-z
15 y,-x,z
16 -y,x,z
17 x,z,-y
18 -x,z,y
19 -x,-z,-y
20 x,-z,y
21 z,y,-x
22 z,-y,x
23 -z,y,x
24 -z,-y,-x
25 -x,-y,-z
26 x,y,-z
27 x,-y,z
28 -x,y,z
29 -z,-x,-y
30 -z,x,y
31 z,x,-y
32 z,-x,y
33 -y,-z,-x
34 y,-z,x
35 -y,z,x
36 y,z,-x
37 -y,-x,z
38 y,x,z
39 -y,x,-z
40 y,-x,-z
41 -x,-z,y
42 x,-z,-y
43 x,z,y
44 -x,z,-y
45 -z,-y,x
46 -z,y,-x
47 z,-y,-x
48 z,y,x
49 x,y+1/2,z+1/2
50 -x,-y+1/2,z+1/2
51 -x,y+1/2,-z+1/2
52 x,-y+1/2,-z+1/2
53 z,x+1/2,y+1/2
54 z,-x+1/2,-y+1/2
55 -z,-x+1/2,y+1/2
56 -z,x+1/2,-y+1/2
57 y,z+1/2,x+1/2
58 -y,z+1/2,-x+1/2
59 y,-z+1/2,-x+1/2
60 -y,-z+1/2,x+1/2
61 y,x+1/2,-z+1/2
62 -y,-x+1/2,-z+1/2
63 y,-x+1/2,z+1/2
64 -y,x+1/2,z+1/2
65 x,z+1/2,-y+1/2
66 -x,z+1/2,y+1/2
67 -x,-z+1/2,-y+1/2
68 x,-z+1/2,y+1/2
69 z,y+1/2,-x+1/2
70 z,-y+1/2,x+1/2
71 -z,y+1/2,x+1/2
72 -z,-y+1/2,-x+1/2
73 -x,-y+1/2,-z+1/2
74 x,y+1/2,-z+1/2
75 x,-y+1/2,z+1/2
76 -x,y+1/2,z+1/2
77 -z,-x+1/2,-y+1/2
78 -z,x+1/2,y+1/2
79 z,x+1/2,-y+1/2
80 z,-x+1/2,y+1/2
81 -y,-z+1/2,-x+1/2
82 y,-z+1/2,x+1/2
83 -y,z+1/2,x+1/2
84 y,z+1/2,-x+1/2
85 -y,-x+1/2,z+1/2
86 y,x+1/2,z+1/2
87 -y,x+1/2,-z+1/2
88 y,-x+1/2,-z+1/2
89 -x,-z+1/2,y+1/2
90 x,-z+1/2,-y+1/2
91 x,z+1/2,y+1/2
92 -x,z+1/2,-y+1/2
93 -z,-y+1/2,x+1/2
94 -z,y+1/2,-x+1/2
95 z,-y+1/2,-x+1/2
96 z,y+1/2,x+1/2
97 x+1/2,y,z+1/2
98 -x+1/2,-y,z+1/2
99 -x+1/2,y,-z+1/2
100 x+1/2,-y,-z+1/2
101 z+1/2,x,y+1/2
102 z+1/2,-x,-y+1/2
103 -z+1/2,-x,y+1/2
104 -z+1/2,x,-y+1/2
105 y+1/2,z,x+1/2
106 -y+1/2,z,-x+1/2
107 y+1/2,-z,-x+1/2
108 -y+1/2,-z,x+1/2
109 y+1/2,x,-z+1/2
110 -y+1/2,-x,-z+1/2
111 y+1/2,-x,z+1/2
112 -y+1/2,x,z+1/2
113 x+1/2,z,-y+1/2
114 -x+1/2,z,y+1/2
115 -x+1/2,-z,-y+1/2
116 x+1/2,-z,y+1/2
117 z+1/2,y,-x+1/2
118 z+1/2,-y,x+1/2
119 -z+1/2,y,x+1/2
120 -z+1/2,-y,-x+1/2
121 -x+1/2,-y,-z+1/2
122 x+1/2,y,-z+1/2
123 x+1/2,-y,z+1/2
124 -x+1/2,y,z+1/2
125 -z+1/2,-x,-y+1/2
126 -z+1/2,x,y+1/2
127 z+1/2,x,-y+1/2
128 z+1/2,-x,y+1/2
129 -y+1/2,-z,-x+1/2
130 y+1/2,-z,x+1/2
131 -y+1/2,z,x+1/2
132 y+1/2,z,-x+1/2
133 -y+1/2,-x,z+1/2
134 y+1/2,x,z+1/2
135 -y+1/2,x,-z+1/2
136 y+1/2,-x,-z+1/2
137 -x+1/2,-z,y+1/2
138 x+1/2,-z,-y+1/2
139 x+1/2,z,y+1/2
140 -x+1/2,z,-y+1/2
141 -z+1/2,-y,x+1/2
142 -z+1/2,y,-x+1/2
143 z+1/2,-y,-x+1/2
144 z+1/2,y,x+1/2
145 x+1/2,y+1/2,z
146 -x+1/2,-y+1/2,z
147 -x+1/2,y+1/2,-z
148 x+1/2,-y+1/2,-z
149 z+1/2,x+1/2,y
150 z+1/2,-x+1/2,-y
151 -z+1/2,-x+1/2,y
152 -z+1/2,x+1/2,-y
153 y+1/2,z+1/2,x
154 -y+1/2,z+1/2,-x
155 y+1/2,-z+1/2,-x
156 -y+1/2,-z+1/2,x
157 y+1/2,x+1/2,-z
158 -y+1/2,-x+1/2,-z
159 y+1/2,-x+1/2,z
160 -y+1/2,x+1/2,z
161 x+1/2,z+1/2,-y
162 -x+1/2,z+1/2,y
163 -x+1/2,-z+1/2,-y
164 x+1/2,-z+1/2,y
165 z+1/2,y+1/2,-x
166 z+1/2,-y+1/2,x
167 -z+1/2,y+1/2,x
168 -z+1/2,-y+1/2,-x
169 -x+1/2,-y+1/2,-z
170 x+1/2,y+1/2,-z
171 x+1/2,-y+1/2,z
172 -x+1/2,y+1/2,z
173 -z+1/2,-x+1/2,-y
174 -z+1/2,x+1/2,y
175 z+1/2,x+1/2,-y
176 z+1/2,-x+1/2,y
177 -y+1/2,-z+1/2,-x
178 y+1/2,-z+1/2,x
179 -y+1/2,z+1/2,x
180 y+1/2,z+1/2,-x
181 -y+1/2,-x+1/2,z
182 y+1/2,x+1/2,z
183 -y+1/2,x+1/2,-z
184 y+1/2,-x+1/2,-z
185 -x+1/2,-z+1/2,y
186 x+1/2,-z+1/2,-y
187 x+1/2,z+1/2,y
188 -x+1/2,z+1/2,-y
189 -z+1/2,-y+1/2,x
190 -z+1/2,y+1/2,-x
191 z+1/2,-y+1/2,-x
192 z+1/2,y+1/2,x

_cell_length_a                   11.1268(18)
_cell_length_b                   11.1268(18)
_cell_length_c                   11.1268(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1377.6(4)


_cell_formula_units_Z            4
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    3.1649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             240

_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             ?

_exptl_absorpt_coefficient_mu    75.768
_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      293
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_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             cont
_pd_meas_special_details         
; ?
;
_pd_meas_number_of_points        5475
_pd_meas_2theta_range_min        6.000
_pd_meas_2theta_range_max        89.999
_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        0.0078
_pd_proc_ls_prof_wR_factor       0.0120
_pd_proc_ls_prof_wR_expected     0.2514

_refine_special_details          
; ?
;

_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_gt          0.0241
_refine_ls_R_factor_all          0.0825
_refine_ls_wR_factor_all         0.0637
_refine_ls_goodness_of_fit_all   0.05
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_parameters     58
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0372
_refine_ls_shift/su_mean         0.0057
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?

_pd_proc_2theta_range_min        6
_pd_proc_2theta_range_max        89.999
_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
Cl 0.3639 0.7018 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cs -0.7457 7.9052 '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
? ? ? ? ? ?

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
? ? ? ? ? ? ? ?

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
Cs1 Cs 0.25 0.25 0.25 Uiso 0.179(12) 8 1 d . . .
Cs2 Cs 0.5 0.5 0.5 Uiso 0.33(3) 4 1 d . . .
Cl1 Cl 0.762(10) 0 0 Uiso 0.33(2) 24 1 d . . .
Sc1 Sc 0 0 0 Uiso 0.33(10) 4 1 d . . .

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

# 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
Cs1 Cs1 . 13_555 5.5634(18) ?
Cs1 Cs1 . 13_556 5.5634(18) ?
Cs1 Cs1 . 61_545 5.5634(18) ?
Cs1 Cs1 . 61_555 5.5634(18) ?
Cs1 Cs1 . 109_455 5.5634(18) ?
Cs1 Cs1 . 109_555 5.5634(18) ?
Cs1 Cs2 . . 4.8181(9) ?
Cs1 Cs2 . 49_544 4.8181(9) ?
Cs1 Cs2 . 97_454 4.8181(9) ?
Cs1 Cs2 . 145_445 4.8181(9) ?
Cs2 Cl1 . 49_555 2.91(11) ?
Cs2 Cl1 . 50_655 2.91(11) ?
Cs2 Cl1 . 101_555 2.91(11) ?
Cs2 Cl1 . 102_565 2.91(11) ?
Cs2 Cl1 . 153_555 2.91(11) ?
Cs2 Cl1 . 154_556 2.91(11) ?
Cl1 Sc1 . 1_655 2.65(11) ?

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
Cs1 Cs1 Cs1 13_555 . 13_556 180 ?
Cs1 Cs1 Cs1 13_555 . 61_545 90 ?
Cs1 Cs1 Cs1 13_555 . 61_555 90 ?
Cs1 Cs1 Cs1 13_555 . 109_455 90 ?
Cs1 Cs1 Cs1 13_555 . 109_555 90 ?
Cs1 Cs1 Cs2 13_555 . . 125.264(5) ?
Cs1 Cs1 Cs2 13_555 . 49_544 54.736(5) ?
Cs1 Cs1 Cs2 13_555 . 97_454 54.736(5) ?
Cs1 Cs1 Cs2 13_555 . 145_445 125.264(5) ?
Cs1 Cs1 Cs1 13_556 . 61_545 90 ?
Cs1 Cs1 Cs1 13_556 . 61_555 90 ?
Cs1 Cs1 Cs1 13_556 . 109_455 90 ?
Cs1 Cs1 Cs1 13_556 . 109_555 90 ?
Cs1 Cs1 Cs2 13_556 . . 54.736(5) ?
Cs1 Cs1 Cs2 13_556 . 49_544 125.264(5) ?
Cs1 Cs1 Cs2 13_556 . 97_454 125.264(5) ?
Cs1 Cs1 Cs2 13_556 . 145_445 54.736(5) ?
Cs1 Cs1 Cs1 61_545 . 61_555 180 ?
Cs1 Cs1 Cs1 61_545 . 109_455 90 ?
Cs1 Cs1 Cs1 61_545 . 109_555 90 ?
Cs1 Cs1 Cs2 61_545 . . 125.264(5) ?
Cs1 Cs1 Cs2 61_545 . 49_544 54.736(5) ?
Cs1 Cs1 Cs2 61_545 . 97_454 125.264(5) ?
Cs1 Cs1 Cs2 61_545 . 145_445 54.736(5) ?
Cs1 Cs1 Cs1 61_555 . 109_455 90 ?
Cs1 Cs1 Cs1 61_555 . 109_555 90 ?
Cs1 Cs1 Cs2 61_555 . . 54.736(5) ?
Cs1 Cs1 Cs2 61_555 . 49_544 125.264(5) ?
Cs1 Cs1 Cs2 61_555 . 97_454 54.736(5) ?
Cs1 Cs1 Cs2 61_555 . 145_445 125.264(5) ?
Cs1 Cs1 Cs1 109_455 . 109_555 180 ?
Cs1 Cs1 Cs2 109_455 . . 125.264(5) ?
Cs1 Cs1 Cs2 109_455 . 49_544 125.264(5) ?
Cs1 Cs1 Cs2 109_455 . 97_454 54.736(5) ?
Cs1 Cs1 Cs2 109_455 . 145_445 54.736(5) ?
Cs1 Cs1 Cs2 109_555 . . 54.736(5) ?
Cs1 Cs1 Cs2 109_555 . 49_544 54.736(5) ?
Cs1 Cs1 Cs2 109_555 . 97_454 125.264(5) ?
Cs1 Cs1 Cs2 109_555 . 145_445 125.264(5) ?
Cs2 Cs1 Cs2 . . 49_544 109.471(11) ?
Cs2 Cs1 Cs2 . . 97_454 109.471(11) ?
Cs2 Cs1 Cs2 . . 145_445 109.471(11) ?
Cs2 Cs1 Cs2 49_544 . 97_454 109.471(11) ?
Cs2 Cs1 Cs2 49_544 . 145_445 109.471(11) ?
Cs2 Cs1 Cs2 97_454 . 145_445 109.471(11) ?
Cs1 Cs2 Cs1 . . 49_555 109.471(11) ?
Cs1 Cs2 Cs1 . . 97_555 109.471(11) ?
Cs1 Cs2 Cs1 . . 145_555 109.471(11) ?
Cs1 Cs2 Cs1 . . 13_556 70.529(11) ?
Cs1 Cs2 Cs1 . . 61_555 70.529(11) ?
Cs1 Cs2 Cs1 . . 109_555 70.529(11) ?
Cs1 Cs2 Cs1 . . 157_556 180 ?
Cs1 Cs2 Cl1 . . 49_555 125.264(5) ?
Cs1 Cs2 Cl1 . . 50_655 54.736(5) ?
Cs1 Cs2 Cl1 . . 101_555 125.264(5) ?
Cs1 Cs2 Cl1 . . 102_565 54.736(5) ?
Cs1 Cs2 Cl1 . . 153_555 125.264(5) ?
Cs1 Cs2 Cl1 . . 154_556 54.736(5) ?
Cs1 Cs2 Cs1 49_555 . 97_555 109.471(11) ?
Cs1 Cs2 Cs1 49_555 . 145_555 109.471(11) ?
Cs1 Cs2 Cs1 49_555 . 13_556 70.529(11) ?
Cs1 Cs2 Cs1 49_555 . 61_555 70.529(11) ?
Cs1 Cs2 Cs1 49_555 . 109_555 180 ?
Cs1 Cs2 Cs1 49_555 . 157_556 70.529(11) ?
Cs1 Cs2 Cl1 49_555 . 49_555 125.264(5) ?
Cs1 Cs2 Cl1 49_555 . 50_655 54.736(5) ?
Cs1 Cs2 Cl1 49_555 . 101_555 54.736(5) ?
Cs1 Cs2 Cl1 49_555 . 102_565 125.264(5) ?
Cs1 Cs2 Cl1 49_555 . 153_555 54.736(5) ?
Cs1 Cs2 Cl1 49_555 . 154_556 125.264(5) ?
Cs1 Cs2 Cs1 97_555 . 145_555 109.471(11) ?
Cs1 Cs2 Cs1 97_555 . 13_556 70.529(11) ?
Cs1 Cs2 Cs1 97_555 . 61_555 180 ?
Cs1 Cs2 Cs1 97_555 . 109_555 70.529(11) ?
Cs1 Cs2 Cs1 97_555 . 157_556 70.529(11) ?
Cs1 Cs2 Cl1 97_555 . 49_555 54.736(5) ?
Cs1 Cs2 Cl1 97_555 . 50_655 125.264(5) ?
Cs1 Cs2 Cl1 97_555 . 101_555 125.264(5) ?
Cs1 Cs2 Cl1 97_555 . 102_565 54.736(5) ?
Cs1 Cs2 Cl1 97_555 . 153_555 54.736(5) ?
Cs1 Cs2 Cl1 97_555 . 154_556 125.264(5) ?
Cs1 Cs2 Cs1 145_555 . 13_556 180 ?
Cs1 Cs2 Cs1 145_555 . 61_555 70.529(11) ?
Cs1 Cs2 Cs1 145_555 . 109_555 70.529(11) ?
Cs1 Cs2 Cs1 145_555 . 157_556 70.529(11) ?
Cs1 Cs2 Cl1 145_555 . 49_555 54.736(5) ?
Cs1 Cs2 Cl1 145_555 . 50_655 125.264(5) ?
Cs1 Cs2 Cl1 145_555 . 101_555 54.736(5) ?
Cs1 Cs2 Cl1 145_555 . 102_565 125.264(5) ?
Cs1 Cs2 Cl1 145_555 . 153_555 125.264(5) ?
Cs1 Cs2 Cl1 145_555 . 154_556 54.736(5) ?
Cs1 Cs2 Cs1 13_556 . 61_555 109.471(11) ?
Cs1 Cs2 Cs1 13_556 . 109_555 109.471(11) ?
Cs1 Cs2 Cs1 13_556 . 157_556 109.471(11) ?
Cs1 Cs2 Cl1 13_556 . 49_555 125.264(5) ?
Cs1 Cs2 Cl1 13_556 . 50_655 54.736(5) ?
Cs1 Cs2 Cl1 13_556 . 101_555 125.264(5) ?
Cs1 Cs2 Cl1 13_556 . 102_565 54.736(5) ?
Cs1 Cs2 Cl1 13_556 . 153_555 54.736(5) ?
Cs1 Cs2 Cl1 13_556 . 154_556 125.264(5) ?
Cs1 Cs2 Cs1 61_555 . 109_555 109.471(11) ?
Cs1 Cs2 Cs1 61_555 . 157_556 109.471(11) ?
Cs1 Cs2 Cl1 61_555 . 49_555 125.264(5) ?
Cs1 Cs2 Cl1 61_555 . 50_655 54.736(5) ?
Cs1 Cs2 Cl1 61_555 . 101_555 54.736(5) ?
Cs1 Cs2 Cl1 61_555 . 102_565 125.264(5) ?
Cs1 Cs2 Cl1 61_555 . 153_555 125.264(5) ?
Cs1 Cs2 Cl1 61_555 . 154_556 54.736(5) ?
Cs1 Cs2 Cs1 109_555 . 157_556 109.471(11) ?
Cs1 Cs2 Cl1 109_555 . 49_555 54.736(5) ?
Cs1 Cs2 Cl1 109_555 . 50_655 125.264(5) ?
Cs1 Cs2 Cl1 109_555 . 101_555 125.264(5) ?
Cs1 Cs2 Cl1 109_555 . 102_565 54.736(5) ?
Cs1 Cs2 Cl1 109_555 . 153_555 125.264(5) ?
Cs1 Cs2 Cl1 109_555 . 154_556 54.736(5) ?
Cs1 Cs2 Cl1 157_556 . 49_555 54.736(5) ?
Cs1 Cs2 Cl1 157_556 . 50_655 125.264(5) ?
Cs1 Cs2 Cl1 157_556 . 101_555 54.736(5) ?
Cs1 Cs2 Cl1 157_556 . 102_565 125.264(5) ?
Cs1 Cs2 Cl1 157_556 . 153_555 54.736(5) ?
Cs1 Cs2 Cl1 157_556 . 154_556 125.264(5) ?
Cl1 Cs2 Cl1 49_555 . 50_655 180 ?
Cl1 Cs2 Cl1 49_555 . 101_555 90 ?
Cl1 Cs2 Cl1 49_555 . 102_565 90 ?
Cl1 Cs2 Cl1 49_555 . 153_555 90 ?
Cl1 Cs2 Cl1 49_555 . 154_556 90 ?
Cl1 Cs2 Cl1 50_655 . 101_555 90 ?
Cl1 Cs2 Cl1 50_655 . 102_565 90 ?
Cl1 Cs2 Cl1 50_655 . 153_555 90 ?
Cl1 Cs2 Cl1 50_655 . 154_556 90 ?
Cl1 Cs2 Cl1 101_555 . 102_565 180 ?
Cl1 Cs2 Cl1 101_555 . 153_555 90 ?
Cl1 Cs2 Cl1 101_555 . 154_556 90 ?
Cl1 Cs2 Cl1 102_565 . 153_555 90 ?
Cl1 Cs2 Cl1 102_565 . 154_556 90 ?
Cl1 Cs2 Cl1 153_555 . 154_556 180 ?
Cs2 Cl1 Sc1 49_544 . 1_655 180 ?
Cl1 Sc1 Cl1 1_455 . 2_655 180 ?
Cl1 Sc1 Cl1 1_455 . 5_545 90 ?
Cl1 Sc1 Cl1 1_455 . 6_565 90 ?
Cl1 Sc1 Cl1 1_455 . 9_554 90 ?
Cl1 Sc1 Cl1 1_455 . 10_556 90 ?
Cl1 Sc1 Cl1 2_655 . 5_545 90 ?
Cl1 Sc1 Cl1 2_655 . 6_565 90 ?
Cl1 Sc1 Cl1 2_655 . 9_554 90 ?
Cl1 Sc1 Cl1 2_655 . 10_556 90 ?
Cl1 Sc1 Cl1 5_545 . 6_565 180 ?
Cl1 Sc1 Cl1 5_545 . 9_554 90 ?
Cl1 Sc1 Cl1 5_545 . 10_556 90 ?
Cl1 Sc1 Cl1 6_565 . 9_554 90 ?
Cl1 Sc1 Cl1 6_565 . 10_556 90 ?
Cl1 Sc1 Cl1 9_554 . 10_556 180 ?

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_I_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1914489'
loop_
_audit_author_name
_audit_author_address
'Agnieszka Starobrat'
;Centre of New Technologies, University of Warsaw
Poland
;
_audit_update_record             
;
2019-05-07 deposited with the CCDC.	2019-07-02 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            'Cl6 Rb3 Sc1'
_chemical_formula_weight         514.1
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

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

# 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'
_symmetry_Int_Tables_number      225

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -x,y,-z
4 x,-y,-z
5 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 y,x,-z
14 -y,-x,-z
15 y,-x,z
16 -y,x,z
17 x,z,-y
18 -x,z,y
19 -x,-z,-y
20 x,-z,y
21 z,y,-x
22 z,-y,x
23 -z,y,x
24 -z,-y,-x
25 -x,-y,-z
26 x,y,-z
27 x,-y,z
28 -x,y,z
29 -z,-x,-y
30 -z,x,y
31 z,x,-y
32 z,-x,y
33 -y,-z,-x
34 y,-z,x
35 -y,z,x
36 y,z,-x
37 -y,-x,z
38 y,x,z
39 -y,x,-z
40 y,-x,-z
41 -x,-z,y
42 x,-z,-y
43 x,z,y
44 -x,z,-y
45 -z,-y,x
46 -z,y,-x
47 z,-y,-x
48 z,y,x
49 x,y+1/2,z+1/2
50 -x,-y+1/2,z+1/2
51 -x,y+1/2,-z+1/2
52 x,-y+1/2,-z+1/2
53 z,x+1/2,y+1/2
54 z,-x+1/2,-y+1/2
55 -z,-x+1/2,y+1/2
56 -z,x+1/2,-y+1/2
57 y,z+1/2,x+1/2
58 -y,z+1/2,-x+1/2
59 y,-z+1/2,-x+1/2
60 -y,-z+1/2,x+1/2
61 y,x+1/2,-z+1/2
62 -y,-x+1/2,-z+1/2
63 y,-x+1/2,z+1/2
64 -y,x+1/2,z+1/2
65 x,z+1/2,-y+1/2
66 -x,z+1/2,y+1/2
67 -x,-z+1/2,-y+1/2
68 x,-z+1/2,y+1/2
69 z,y+1/2,-x+1/2
70 z,-y+1/2,x+1/2
71 -z,y+1/2,x+1/2
72 -z,-y+1/2,-x+1/2
73 -x,-y+1/2,-z+1/2
74 x,y+1/2,-z+1/2
75 x,-y+1/2,z+1/2
76 -x,y+1/2,z+1/2
77 -z,-x+1/2,-y+1/2
78 -z,x+1/2,y+1/2
79 z,x+1/2,-y+1/2
80 z,-x+1/2,y+1/2
81 -y,-z+1/2,-x+1/2
82 y,-z+1/2,x+1/2
83 -y,z+1/2,x+1/2
84 y,z+1/2,-x+1/2
85 -y,-x+1/2,z+1/2
86 y,x+1/2,z+1/2
87 -y,x+1/2,-z+1/2
88 y,-x+1/2,-z+1/2
89 -x,-z+1/2,y+1/2
90 x,-z+1/2,-y+1/2
91 x,z+1/2,y+1/2
92 -x,z+1/2,-y+1/2
93 -z,-y+1/2,x+1/2
94 -z,y+1/2,-x+1/2
95 z,-y+1/2,-x+1/2
96 z,y+1/2,x+1/2
97 x+1/2,y,z+1/2
98 -x+1/2,-y,z+1/2
99 -x+1/2,y,-z+1/2
100 x+1/2,-y,-z+1/2
101 z+1/2,x,y+1/2
102 z+1/2,-x,-y+1/2
103 -z+1/2,-x,y+1/2
104 -z+1/2,x,-y+1/2
105 y+1/2,z,x+1/2
106 -y+1/2,z,-x+1/2
107 y+1/2,-z,-x+1/2
108 -y+1/2,-z,x+1/2
109 y+1/2,x,-z+1/2
110 -y+1/2,-x,-z+1/2
111 y+1/2,-x,z+1/2
112 -y+1/2,x,z+1/2
113 x+1/2,z,-y+1/2
114 -x+1/2,z,y+1/2
115 -x+1/2,-z,-y+1/2
116 x+1/2,-z,y+1/2
117 z+1/2,y,-x+1/2
118 z+1/2,-y,x+1/2
119 -z+1/2,y,x+1/2
120 -z+1/2,-y,-x+1/2
121 -x+1/2,-y,-z+1/2
122 x+1/2,y,-z+1/2
123 x+1/2,-y,z+1/2
124 -x+1/2,y,z+1/2
125 -z+1/2,-x,-y+1/2
126 -z+1/2,x,y+1/2
127 z+1/2,x,-y+1/2
128 z+1/2,-x,y+1/2
129 -y+1/2,-z,-x+1/2
130 y+1/2,-z,x+1/2
131 -y+1/2,z,x+1/2
132 y+1/2,z,-x+1/2
133 -y+1/2,-x,z+1/2
134 y+1/2,x,z+1/2
135 -y+1/2,x,-z+1/2
136 y+1/2,-x,-z+1/2
137 -x+1/2,-z,y+1/2
138 x+1/2,-z,-y+1/2
139 x+1/2,z,y+1/2
140 -x+1/2,z,-y+1/2
141 -z+1/2,-y,x+1/2
142 -z+1/2,y,-x+1/2
143 z+1/2,-y,-x+1/2
144 z+1/2,y,x+1/2
145 x+1/2,y+1/2,z
146 -x+1/2,-y+1/2,z
147 -x+1/2,y+1/2,-z
148 x+1/2,-y+1/2,-z
149 z+1/2,x+1/2,y
150 z+1/2,-x+1/2,-y
151 -z+1/2,-x+1/2,y
152 -z+1/2,x+1/2,-y
153 y+1/2,z+1/2,x
154 -y+1/2,z+1/2,-x
155 y+1/2,-z+1/2,-x
156 -y+1/2,-z+1/2,x
157 y+1/2,x+1/2,-z
158 -y+1/2,-x+1/2,-z
159 y+1/2,-x+1/2,z
160 -y+1/2,x+1/2,z
161 x+1/2,z+1/2,-y
162 -x+1/2,z+1/2,y
163 -x+1/2,-z+1/2,-y
164 x+1/2,-z+1/2,y
165 z+1/2,y+1/2,-x
166 z+1/2,-y+1/2,x
167 -z+1/2,y+1/2,x
168 -z+1/2,-y+1/2,-x
169 -x+1/2,-y+1/2,-z
170 x+1/2,y+1/2,-z
171 x+1/2,-y+1/2,z
172 -x+1/2,y+1/2,z
173 -z+1/2,-x+1/2,-y
174 -z+1/2,x+1/2,y
175 z+1/2,x+1/2,-y
176 z+1/2,-x+1/2,y
177 -y+1/2,-z+1/2,-x
178 y+1/2,-z+1/2,x
179 -y+1/2,z+1/2,x
180 y+1/2,z+1/2,-x
181 -y+1/2,-x+1/2,z
182 y+1/2,x+1/2,z
183 -y+1/2,x+1/2,-z
184 y+1/2,-x+1/2,-z
185 -x+1/2,-z+1/2,y
186 x+1/2,-z+1/2,-y
187 x+1/2,z+1/2,y
188 -x+1/2,z+1/2,-y
189 -z+1/2,-y+1/2,x
190 -z+1/2,y+1/2,-x
191 z+1/2,-y+1/2,-x
192 z+1/2,y+1/2,x

_cell_length_a                   10.6873(10)
_cell_length_b                   10.6873(10)
_cell_length_c                   10.6873(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1220.7(2)


_cell_formula_units_Z            4
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.7973
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             184

_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             ?

_exptl_absorpt_coefficient_mu    31.241
_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      293
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_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             cont
_pd_meas_special_details         
; ?
;
_pd_meas_number_of_points        6317
_pd_meas_2theta_range_min        6.000
_pd_meas_2theta_range_max        89.997
_pd_meas_2theta_range_inc        0.013

_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        0.0095
_pd_proc_ls_prof_wR_factor       0.0148
_pd_proc_ls_prof_wR_expected     0.2389

_refine_special_details          
; ?
;

_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_gt          0.0551
_refine_ls_R_factor_all          0.0934
_refine_ls_wR_factor_all         0.0632
_refine_ls_goodness_of_fit_all   0.06
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_parameters     58
_refine_ls_number_restraints     0
_refine_ls_number_constraints    1
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0319
_refine_ls_shift/su_mean         0.0041
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?

_pd_proc_2theta_range_min        6
_pd_proc_2theta_range_max        89.997
_pd_proc_2theta_range_inc        0.013
_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
Cl 0.3639 0.7018 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Rb -0.4688 1.6079 '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
? ? ? ? ? ?

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
? ? ? ? ? ? ? ?

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
Rb1 Rb 0.25 0.25 0.25 Uiso 0.217(5) 8 1 d . . .
Rb2 Rb 0.5 0.5 0.5 Uiso 0.335(9) 4 1 d . . .
Cl1 Cl 0.7701(19) 0 0 Uiso 0.271(5) 24 1 d . . .
Sc1 Sc 0 0 0 Uiso 0.039(4) 4 1 d . . .


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

# 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
Rb1 Rb2 . . 4.6277(5) ?
Rb1 Rb2 . 49_544 4.6277(5) ?
Rb1 Rb2 . 97_454 4.6277(5) ?
Rb1 Rb2 . 145_445 4.6277(5) ?
Rb2 Cl1 . 49_555 2.89(2) ?
Rb2 Cl1 . 50_655 2.89(2) ?
Rb2 Cl1 . 101_555 2.89(2) ?
Rb2 Cl1 . 102_565 2.89(2) ?
Rb2 Cl1 . 153_555 2.89(2) ?
Rb2 Cl1 . 154_556 2.89(2) ?
Cl1 Sc1 . 1_655 2.46(2) ?

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
Rb2 Rb1 Rb2 . . 49_544 109.471(6) ?
Rb2 Rb1 Rb2 . . 97_454 109.471(6) ?
Rb2 Rb1 Rb2 . . 145_445 109.471(6) ?
Rb2 Rb1 Rb2 49_544 . 97_454 109.471(6) ?
Rb2 Rb1 Rb2 49_544 . 145_445 109.471(6) ?
Rb2 Rb1 Rb2 97_454 . 145_445 109.471(6) ?
Rb1 Rb2 Rb1 . . 49_555 109.471(6) ?
Rb1 Rb2 Rb1 . . 97_555 109.471(6) ?
Rb1 Rb2 Rb1 . . 145_555 109.471(6) ?
Rb1 Rb2 Rb1 . . 13_556 70.529(6) ?
Rb1 Rb2 Rb1 . . 61_555 70.529(6) ?
Rb1 Rb2 Rb1 . . 109_555 70.529(6) ?
Rb1 Rb2 Rb1 . . 157_556 180 ?
Rb1 Rb2 Cl1 . . 49_555 125.264(3) ?
Rb1 Rb2 Cl1 . . 50_655 54.736(3) ?
Rb1 Rb2 Cl1 . . 101_555 125.264(3) ?
Rb1 Rb2 Cl1 . . 102_565 54.736(3) ?
Rb1 Rb2 Cl1 . . 153_555 125.264(3) ?
Rb1 Rb2 Cl1 . . 154_556 54.736(3) ?
Rb1 Rb2 Rb1 49_555 . 97_555 109.471(6) ?
Rb1 Rb2 Rb1 49_555 . 145_555 109.471(6) ?
Rb1 Rb2 Rb1 49_555 . 13_556 70.529(6) ?
Rb1 Rb2 Rb1 49_555 . 61_555 70.529(6) ?
Rb1 Rb2 Rb1 49_555 . 109_555 180 ?
Rb1 Rb2 Rb1 49_555 . 157_556 70.529(6) ?
Rb1 Rb2 Cl1 49_555 . 49_555 125.264(3) ?
Rb1 Rb2 Cl1 49_555 . 50_655 54.736(3) ?
Rb1 Rb2 Cl1 49_555 . 101_555 54.736(3) ?
Rb1 Rb2 Cl1 49_555 . 102_565 125.264(3) ?
Rb1 Rb2 Cl1 49_555 . 153_555 54.736(3) ?
Rb1 Rb2 Cl1 49_555 . 154_556 125.264(3) ?
Rb1 Rb2 Rb1 97_555 . 145_555 109.471(6) ?
Rb1 Rb2 Rb1 97_555 . 13_556 70.529(6) ?
Rb1 Rb2 Rb1 97_555 . 61_555 180 ?
Rb1 Rb2 Rb1 97_555 . 109_555 70.529(6) ?
Rb1 Rb2 Rb1 97_555 . 157_556 70.529(6) ?
Rb1 Rb2 Cl1 97_555 . 49_555 54.736(3) ?
Rb1 Rb2 Cl1 97_555 . 50_655 125.264(3) ?
Rb1 Rb2 Cl1 97_555 . 101_555 125.264(3) ?
Rb1 Rb2 Cl1 97_555 . 102_565 54.736(3) ?
Rb1 Rb2 Cl1 97_555 . 153_555 54.736(3) ?
Rb1 Rb2 Cl1 97_555 . 154_556 125.264(3) ?
Rb1 Rb2 Rb1 145_555 . 13_556 180 ?
Rb1 Rb2 Rb1 145_555 . 61_555 70.529(6) ?
Rb1 Rb2 Rb1 145_555 . 109_555 70.529(6) ?
Rb1 Rb2 Rb1 145_555 . 157_556 70.529(6) ?
Rb1 Rb2 Cl1 145_555 . 49_555 54.736(3) ?
Rb1 Rb2 Cl1 145_555 . 50_655 125.264(3) ?
Rb1 Rb2 Cl1 145_555 . 101_555 54.736(3) ?
Rb1 Rb2 Cl1 145_555 . 102_565 125.264(3) ?
Rb1 Rb2 Cl1 145_555 . 153_555 125.264(3) ?
Rb1 Rb2 Cl1 145_555 . 154_556 54.736(3) ?
Rb1 Rb2 Rb1 13_556 . 61_555 109.471(6) ?
Rb1 Rb2 Rb1 13_556 . 109_555 109.471(6) ?
Rb1 Rb2 Rb1 13_556 . 157_556 109.471(6) ?
Rb1 Rb2 Cl1 13_556 . 49_555 125.264(3) ?
Rb1 Rb2 Cl1 13_556 . 50_655 54.736(3) ?
Rb1 Rb2 Cl1 13_556 . 101_555 125.264(3) ?
Rb1 Rb2 Cl1 13_556 . 102_565 54.736(3) ?
Rb1 Rb2 Cl1 13_556 . 153_555 54.736(3) ?
Rb1 Rb2 Cl1 13_556 . 154_556 125.264(3) ?
Rb1 Rb2 Rb1 61_555 . 109_555 109.471(6) ?
Rb1 Rb2 Rb1 61_555 . 157_556 109.471(6) ?
Rb1 Rb2 Cl1 61_555 . 49_555 125.264(3) ?
Rb1 Rb2 Cl1 61_555 . 50_655 54.736(3) ?
Rb1 Rb2 Cl1 61_555 . 101_555 54.736(3) ?
Rb1 Rb2 Cl1 61_555 . 102_565 125.264(3) ?
Rb1 Rb2 Cl1 61_555 . 153_555 125.264(3) ?
Rb1 Rb2 Cl1 61_555 . 154_556 54.736(3) ?
Rb1 Rb2 Rb1 109_555 . 157_556 109.471(6) ?
Rb1 Rb2 Cl1 109_555 . 49_555 54.736(3) ?
Rb1 Rb2 Cl1 109_555 . 50_655 125.264(3) ?
Rb1 Rb2 Cl1 109_555 . 101_555 125.264(3) ?
Rb1 Rb2 Cl1 109_555 . 102_565 54.736(3) ?
Rb1 Rb2 Cl1 109_555 . 153_555 125.264(3) ?
Rb1 Rb2 Cl1 109_555 . 154_556 54.736(3) ?
Rb1 Rb2 Cl1 157_556 . 49_555 54.736(3) ?
Rb1 Rb2 Cl1 157_556 . 50_655 125.264(3) ?
Rb1 Rb2 Cl1 157_556 . 101_555 54.736(3) ?
Rb1 Rb2 Cl1 157_556 . 102_565 125.264(3) ?
Rb1 Rb2 Cl1 157_556 . 153_555 54.736(3) ?
Rb1 Rb2 Cl1 157_556 . 154_556 125.264(3) ?
Cl1 Rb2 Cl1 49_555 . 50_655 180 ?
Cl1 Rb2 Cl1 49_555 . 101_555 90 ?
Cl1 Rb2 Cl1 49_555 . 102_565 90 ?
Cl1 Rb2 Cl1 49_555 . 153_555 90 ?
Cl1 Rb2 Cl1 49_555 . 154_556 90 ?
Cl1 Rb2 Cl1 50_655 . 101_555 90 ?
Cl1 Rb2 Cl1 50_655 . 102_565 90 ?
Cl1 Rb2 Cl1 50_655 . 153_555 90 ?
Cl1 Rb2 Cl1 50_655 . 154_556 90 ?
Cl1 Rb2 Cl1 101_555 . 102_565 180 ?
Cl1 Rb2 Cl1 101_555 . 153_555 90 ?
Cl1 Rb2 Cl1 101_555 . 154_556 90 ?
Cl1 Rb2 Cl1 102_565 . 153_555 90 ?
Cl1 Rb2 Cl1 102_565 . 154_556 90 ?
Cl1 Rb2 Cl1 153_555 . 154_556 180 ?
Rb2 Cl1 Sc1 49_544 . 1_655 180 ?
Cl1 Sc1 Cl1 1_455 . 2_655 180 ?
Cl1 Sc1 Cl1 1_455 . 5_545 90 ?
Cl1 Sc1 Cl1 1_455 . 6_565 90 ?
Cl1 Sc1 Cl1 1_455 . 9_554 90 ?
Cl1 Sc1 Cl1 1_455 . 10_556 90 ?
Cl1 Sc1 Cl1 2_655 . 5_545 90 ?
Cl1 Sc1 Cl1 2_655 . 6_565 90 ?
Cl1 Sc1 Cl1 2_655 . 9_554 90 ?
Cl1 Sc1 Cl1 2_655 . 10_556 90 ?
Cl1 Sc1 Cl1 5_545 . 6_565 180 ?
Cl1 Sc1 Cl1 5_545 . 9_554 90 ?
Cl1 Sc1 Cl1 5_545 . 10_556 90 ?
Cl1 Sc1 Cl1 6_565 . 9_554 90 ?
Cl1 Sc1 Cl1 6_565 . 10_556 90 ?
Cl1 Sc1 Cl1 9_554 . 10_556 180 ?

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_I_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1914478'
loop_
_audit_author_name
_audit_author_address
'Agnieszka Starobrat'
;University of Warsaw
Poland
;
_audit_update_record             
;
2019-06-26 deposited with the CCDC.	2019-07-02 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        'Cesium scandium borohydride'
_chemical_name_common            CsSc(BH4)4
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'B4 Cs1 H16 Sc1'
_chemical_formula_weight         237.2
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2

_cell_length_a                   9.587(2)
_cell_length_b                   10.727(3)
_cell_length_c                   12.228(3)
_cell_angle_alpha                90
_cell_angle_beta                 126.351(3)
_cell_angle_gamma                90
_cell_volume                     1012.8(5)


_cell_formula_units_Z            4
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.5558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             448

_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             ?

_exptl_absorpt_coefficient_mu    33.047
_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      293
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_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             cont
_pd_meas_special_details         
; ?
;
_pd_meas_number_of_points        5475
_pd_meas_2theta_range_min        6.000
_pd_meas_2theta_range_max        89.999
_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  '30 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_prof_R_factor        0.0080
_pd_proc_ls_prof_wR_factor       0.0117
_pd_proc_ls_prof_wR_expected     0.2415

_refine_special_details          
; ?
;

_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_gt          0.0491
_refine_ls_R_factor_all          0.1090
_refine_ls_wR_factor_all         0.0781
_refine_ls_goodness_of_fit_all   0.05
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_parameters     102
_refine_ls_number_restraints     61
_refine_ls_number_constraints    1
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refall
_refine_ls_shift/su_max          0.0204
_refine_ls_shift/su_mean         0.0015
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?

_pd_proc_2theta_range_min        6
_pd_proc_2theta_range_max        89.999
_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'
Cs -0.7457 7.9052 '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'
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
B1 . H2 . 1.15 0.01
B1 . H3 . 1.15 0.01
B1 . H4 . 1.15 0.01
B1 . H5 . 1.15 0.01
B6 . H7 . 1.15 0.01
B6 . H8 . 1.15 0.01
B6 . H9 . 1.15 0.01
B6 . H10 . 1.15 0.01
B11 . H12 . 1.15 0.01
B11 . H13 . 1.15 0.01
B11 . H14 . 1.15 0.01
B11 . H15 . 1.15 0.01
B16 . H17 . 1.15 0.01
B16 . H18 . 1.15 0.01
B16 . H19 . 1.15 0.01
B16 . H20 . 1.15 0.01
Sc21 . B1 . 2.3 0.01
Sc21 . B6 . 2.3 0.01
Sc21 . B11 . 2.3 0.01
Sc21 . B16 . 2.3 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
H2 . B1 . H3 . 109.47 0.01
H2 . B1 . H4 . 109.47 0.01
H2 . B1 . H5 . 109.47 0.01
H3 . B1 . H4 . 109.47 0.01
H3 . B1 . H5 . 109.47 0.01
H4 . B1 . H5 . 109.47 0.01
H7 . B6 . H8 . 109.47 0.01
H7 . B6 . H9 . 109.47 0.01
H7 . B6 . H10 . 109.47 0.01
H8 . B6 . H9 . 109.47 0.01
H8 . B6 . H10 . 109.47 0.01
H10 . B6 . H9 . 109.47 0.01
H12 . B11 . H13 . 109.47 0.01
H12 . B11 . H14 . 109.47 0.01
H12 . B11 . H15 . 109.47 0.01
H13 . B11 . H14 . 109.47 0.01
H13 . B11 . H15 . 109.47 0.01
H14 . B11 . H15 . 109.47 0.01
H17 . B16 . H18 . 109.47 0.01
H17 . B16 . H19 . 109.47 0.01
H17 . B16 . H20 . 109.47 0.01
H18 . B16 . H19 . 109.47 0.01
H18 . B16 . H20 . 109.47 0.01
H20 . B16 . H19 . 109.47 0.01
B1 . Sc21 . B6 . 109.47 0.01
B1 . Sc21 . B11 . 109.47 0.01
B1 . Sc21 . B16 . 109.47 0.01
B11 . Sc21 . B16 . 109.47 0.01
B11 . Sc21 . B6 . 109.47 0.01
B16 . Sc21 . B6 . 109.47 0.01

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
Sc21 . H2 . 1 0.01
Sc21 . H4 . 1 0.01
Sc21 . H5 . 1 0.01
Sc21 . H7 . 1 0.01
Sc21 . H9 . 1 0.01
Sc21 . H10 . 1 0.01
Sc21 . H12 . 1 0.01
Sc21 . H14 . 1 0.01
Sc21 . H15 . 1 0.01
Sc21 . H17 . 1 0.01
Sc21 . H19 . 1 0.01
Sc21 . H20 . 1 0.01

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
Cs22 Cs 0.8602(9) 0.3281(6) 0.7500(7) Uiso 0.069(4) 4 1 d . . .
B1 B 0.2311(3) 0.01626(14) 0.2818(2) Uiso 0.035(16) 4 1 d . . .
H2 H 0.1858(5) 0.11183(16) 0.2923(4) Uiso 0.042(19) 4 1 d . . .
H3 H 0.1818(4) -0.06067(16) 0.3165(3) Uiso 0.042(19) 4 1 d . . .
H4 H 0.17689(9) -0.00007(18) 0.17017(14) Uiso 0.042(19) 4 1 d . . .
H5 H 0.3800(3) 0.01393(14) 0.348164 Uiso 0.042(19) 4 1 d . . .
B6 B 0.59683(16) 0.2378(2) 0.39477(12) Uiso 0.035(16) 4 1 d . . .
H7 H 0.53037(16) 0.31560(16) 0.3147(2) Uiso 0.042(19) 4 1 d . . .
H8 H 0.73040(19) 0.2716(3) 0.48599(17) Uiso 0.042(19) 4 1 d . . .
H9 H 0.5130(2) 0.2127(3) 0.43033(11) Uiso 0.042(19) 4 1 d . . .
H10 H 0.61359(15) 0.15121(18) 0.348098 Uiso 0.042(19) 4 1 d . . .
B11 B 0.13816(15) 0.33432(6) 0.12436(15) Uiso 0.035(16) 4 1 d . . .
H12 H 0.19843(13) 0.32337(19) 0.23783(12) Uiso 0.042(19) 4 1 d . . .
H13 H 0.0424(2) 0.41642(7) 0.0804(2) Uiso 0.042(19) 4 1 d . . .
H14 H 0.2457(3) 0.35320(9) 0.1115(3) Uiso 0.042(19) 4 1 d . . .
H15 H 0.06607(16) 0.244272 0.067757 Uiso 0.042(19) 4 1 d . . .
B16 B 0.35266(4) 0.09212(2) 0.04839(2) Uiso 0.035(16) 4 1 d . . .
H17 H 0.47291(7) 0.15121(4) 0.12404(6) Uiso 0.042(19) 4 1 d . . .
H18 H 0.36414(8) 0.053115 -0.033582 Uiso 0.042(19) 4 1 d . . .
H19 H 0.342922 0.01097(6) 0.105022 Uiso 0.042(19) 4 1 d . . .
H20 H 0.23065(8) 0.153167 -0.001928 Uiso 0.042(19) 4 1 d . . .
Sc21 Sc 0.32969(12) 0.17012(11) 0.21233(7) Uiso 0.045(7) 4 1 d . . .


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

# 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
Cs22 H2 . 4_655 2.918(11) ?
Cs22 H3 . 3_656 2.943(7) ?
Cs22 B6 . . 3.630(8) ?
Cs22 H8 . . 2.752(9) ?
Cs22 H10 . 4_555 3.231(11) ?
Cs22 B11 . 1_656 3.688(8) ?
Cs22 H13 . 3_666 3.224(7) ?
Cs22 H15 . 1_656 3.273(8) ?
Cs22 H17 . 4_555 3.071(9) ?
Cs22 H18 . 2_655 3.273(7) ?
B1 H2 . . 1.150(4) ?
B1 H3 . . 1.150(5) ?
B1 H4 . . 1.150(3) ?
B1 H5 . . 1.150(4) ?
B1 Sc21 . . 2.300(3) ?
H2 Sc21 . . 2.202(6) ?
H4 Sc21 . . 2.202(2) ?
H5 Sc21 . . 2.2021(19) ?
B6 H7 . . 1.150(3) ?
B6 H8 . . 1.150(2) ?
B6 H9 . . 1.150(3) ?
B6 H10 . . 1.150(3) ?
B6 Sc21 . . 2.300(2) ?
H7 Sc21 . . 2.202(2) ?
H9 Sc21 . . 2.202(2) ?
H10 Sc21 . . 2.202(2) ?
B11 H12 . . 1.150(2) ?
B11 H13 . . 1.1500(16) ?
B11 H14 . . 1.150(4) ?
B11 H15 . . 1.1500(10) ?
B11 Sc21 . . 2.3000(18) ?
H12 Sc21 . . 2.202(2) ?
H14 Sc21 . . 2.202(2) ?
H15 Sc21 . . 2.202(2) ?
B16 H17 . . 1.1500(9) ?
B16 H18 . . 1.1500(7) ?
B16 H19 . . 1.1500(7) ?
B16 H20 . . 1.1500(9) ?
B16 Sc21 . . 2.3000(15) ?
H17 Sc21 . . 2.2021(16) ?
H19 Sc21 . . 2.2021(15) ?
H20 Sc21 . . 2.2021(19) ?

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
H2 Cs22 H3 4_655 . 3_656 102.8(3) ?
H2 Cs22 B6 4_655 . . 100.6(3) ?
H2 Cs22 H8 4_655 . . 87.1(3) ?
H2 Cs22 H10 4_655 . 4_555 149.3(3) ?
H2 Cs22 B11 4_655 . 1_656 82.29(17) ?
H2 Cs22 H13 4_655 . 3_666 80.01(18) ?
H2 Cs22 H15 4_655 . 1_656 91.22(18) ?
H2 Cs22 H17 4_655 . 4_555 157.1(3) ?
H2 Cs22 H18 4_655 . 2_655 95.8(3) ?
H3 Cs22 B6 3_656 . . 61.66(15) ?
H3 Cs22 H8 3_656 . . 64.46(19) ?
H3 Cs22 H10 3_656 . 4_555 99.2(3) ?
H3 Cs22 B11 3_656 . 1_656 103.9(2) ?
H3 Cs22 H13 3_656 . 3_666 161.2(3) ?
H3 Cs22 H15 3_656 . 1_656 87.01(19) ?
H3 Cs22 H17 3_656 . 4_555 90.3(2) ?
H3 Cs22 H18 3_656 . 2_655 125.4(2) ?
B6 Cs22 H8 . . . 13.49(7) ?
B6 Cs22 H10 . . 4_555 108.6(2) ?
B6 Cs22 B11 . . 1_656 165.6(2) ?
B6 Cs22 H13 . . 3_666 136.7(2) ?
B6 Cs22 H15 . . 1_656 148.2(2) ?
B6 Cs22 H17 . . 4_555 69.05(12) ?
B6 Cs22 H18 . . 2_655 64.64(13) ?
H8 Cs22 H10 . . 4_555 121.9(2) ?
H8 Cs22 B11 . . 1_656 162.1(3) ?
H8 Cs22 H13 . . 3_666 134.3(3) ?
H8 Cs22 H15 . . 1_656 150.2(3) ?
H8 Cs22 H17 . . 4_555 81.72(16) ?
H8 Cs22 H18 . . 2_655 65.82(16) ?
H10 Cs22 B11 4_555 . 1_656 71.8(2) ?
H10 Cs22 H13 4_555 . 3_666 72.5(2) ?
H10 Cs22 H15 4_555 . 1_656 68.7(2) ?
H10 Cs22 H17 4_555 . 4_555 41.22(14) ?
H10 Cs22 H18 4_555 . 2_655 88.5(2) ?
B11 Cs22 H13 1_656 . 3_666 57.67(13) ?
B11 Cs22 H15 1_656 . 1_656 17.76(4) ?
B11 Cs22 H17 1_656 . 4_555 113.0(3) ?
B11 Cs22 H18 1_656 . 2_655 129.4(2) ?
H13 Cs22 H15 3_666 . 1_656 74.26(17) ?
H13 Cs22 H17 3_666 . 4_555 93.7(2) ?
H13 Cs22 H18 3_666 . 2_655 72.18(15) ?
H15 Cs22 H17 1_656 . 4_555 108.3(3) ?
H15 Cs22 H18 1_656 . 2_655 143.8(3) ?
H17 Cs22 H18 4_555 . 2_655 61.39(12) ?
H2 B1 H3 . . . 109.5(5) ?
H2 B1 H4 . . . 109.5(3) ?
H2 B1 H5 . . . 109.5(2) ?
H2 B1 Sc21 . . . 70.5(3) ?
H3 B1 H4 . . . 109.5(2) ?
H3 B1 H5 . . . 109.5(2) ?
H3 B1 Sc21 . . . 180 ?
H4 B1 H5 . . . 109.5(3) ?
H4 B1 Sc21 . . . 70.53(16) ?
H5 B1 Sc21 . . . 70.53(16) ?
Cs22 H2 B1 4_454 . . 127.8(3) ?
Cs22 H2 Sc21 4_454 . . 138.1(2) ?
B1 H2 Sc21 . . . 80.0(4) ?
Cs22 H3 B1 3_656 . . 128.0(4) ?
B1 H4 Sc21 . . . 79.97(14) ?
B1 H5 Sc21 . . . 79.97(13) ?
Cs22 B6 H7 . . . 117.8(2) ?
Cs22 B6 H8 . . . 33.9(2) ?
Cs22 B6 H9 . . . 75.91(19) ?
Cs22 B6 H10 . . . 127.33(15) ?
Cs22 B6 Sc21 . . . 146.07(18) ?
H7 B6 H8 . . . 109.5(3) ?
H7 B6 H9 . . . 109.5(2) ?
H7 B6 H10 . . . 109.47(18) ?
H7 B6 Sc21 . . . 70.53(9) ?
H8 B6 H9 . . . 109.47(19) ?
H8 B6 H10 . . . 109.5(2) ?
H8 B6 Sc21 . . . 180 ?
H9 B6 H10 . . . 109.5(3) ?
H9 B6 Sc21 . . . 70.53(10) ?
H10 B6 Sc21 . . . 70.53(9) ?
B6 H7 Sc21 . . . 79.97(13) ?
Cs22 H8 B6 . . . 132.6(3) ?
B6 H9 Sc21 . . . 79.98(10) ?
Cs22 H10 B6 4_554 . . 118.48(19) ?
Cs22 H10 Sc21 4_554 . . 124.28(11) ?
B6 H10 Sc21 . . . 79.98(10) ?
Cs22 B11 H12 1_454 . . 166.52(19) ?
Cs22 B11 H13 1_454 . . 69.16(18) ?
Cs22 B11 H14 1_454 . . 83.1(2) ?
Cs22 B11 H15 1_454 . . 60.22(13) ?
Cs22 B11 Sc21 1_454 . . 110.84(14) ?
H12 B11 H13 . . . 109.5(2) ?
H12 B11 H14 . . . 109.47(17) ?
H12 B11 H15 . . . 109.47(15) ?
H12 B11 Sc21 . . . 70.53(10) ?
H13 B11 H14 . . . 109.47(17) ?
H13 B11 H15 . . . 109.47(12) ?
H13 B11 Sc21 . . . 180 ?
H14 B11 H15 . . . 109.47(19) ?
H14 B11 Sc21 . . . 70.53(9) ?
H15 B11 Sc21 . . . 70.53(7) ?
B11 H12 Sc21 . . . 79.97(12) ?
Cs22 H13 B11 3_666 . . 120.25(15) ?
B11 H14 Sc21 . . . 79.97(13) ?
Cs22 H15 B11 1_454 . . 102.02(14) ?
Cs22 H15 Sc21 1_454 . . 130.53(19) ?
B11 H15 Sc21 . . . 79.97(8) ?
H17 B16 H18 . . . 109.47(6) ?
H17 B16 H19 . . . 109.47(4) ?
H17 B16 H20 . . . 109.47(5) ?
H17 B16 Sc21 . . . 70.53(5) ?
H18 B16 H19 . . . 109.47(4) ?
H18 B16 H20 . . . 109.47(4) ?
H18 B16 Sc21 . . . 180 ?
H19 B16 H20 . . . 109.47(5) ?
H19 B16 Sc21 . . . 70.53(4) ?
H20 B16 Sc21 . . . 70.53(4) ?
Cs22 H17 B16 4_554 . . 141.36(16) ?
Cs22 H17 Sc21 4_554 . . 131.87(18) ?
B16 H17 Sc21 . . . 79.97(5) ?
Cs22 H18 B16 2_645 . . 128.1(2) ?
B16 H19 Sc21 . . . 79.98(5) ?
B16 H20 Sc21 . . . 79.98(4) ?
B1 Sc21 H2 . . . 29.50(10) ?
B1 Sc21 H4 . . . 29.50(7) ?
B1 Sc21 H5 . . . 29.50(9) ?
B1 Sc21 B6 . . . 109.47(8) ?
B1 Sc21 H7 . . . 135.28(9) ?
B1 Sc21 H9 . . . 84.81(10) ?
B1 Sc21 H10 . . . 104.50(8) ?
B1 Sc21 B11 . . . 109.47(9) ?
B1 Sc21 H12 . . . 95.11(10) ?
B1 Sc21 H14 . . . 138.85(12) ?
B1 Sc21 H15 . . . 91.62(8) ?
B1 Sc21 B16 . . . 109.47(8) ?
B1 Sc21 H17 . . . 128.83(9) ?
B1 Sc21 H19 . . . 81.09(8) ?
B1 Sc21 H20 . . . 113.47(7) ?
H2 Sc21 H4 . . . 50.48(9) ?
H2 Sc21 H5 . . . 50.48(11) ?
H2 Sc21 B6 . . . 106.82(11) ?
H2 Sc21 H7 . . . 121.01(12) ?
H2 Sc21 H9 . . . 77.39(12) ?
H2 Sc21 H10 . . . 117.31(10) ?
H2 Sc21 B11 . . . 83.60(10) ?
H2 Sc21 H12 . . . 65.67(9) ?
H2 Sc21 H14 . . . 112.63(13) ?
H2 Sc21 H15 . . . 74.69(10) ?
H2 Sc21 B16 . . . 133.83(9) ?
H2 Sc21 H17 . . . 158.17(9) ?
H2 Sc21 H19 . . . 108.48(9) ?
H2 Sc21 H20 . . . 124.26(10) ?
H4 Sc21 H5 . . . 50.48(6) ?
H4 Sc21 B6 . . . 133.83(8) ?
H4 Sc21 H7 . . . 163.04(8) ?
H4 Sc21 H9 . . . 113.46(11) ?
H4 Sc21 H10 . . . 116.98(8) ?
H4 Sc21 B11 . . . 106.82(7) ?
H4 Sc21 H12 . . . 107.18(8) ?
H4 Sc21 H14 . . . 129.54(7) ?
H4 Sc21 H15 . . . 79.85(5) ?
H4 Sc21 B16 . . . 83.60(6) ?
H4 Sc21 H17 . . . 109.30(7) ?
H4 Sc21 H19 . . . 58.88(6) ?
H4 Sc21 H20 . . . 83.98(6) ?
H5 Sc21 B6 . . . 83.60(8) ?
H5 Sc21 H7 . . . 112.56(8) ?
H5 Sc21 H9 . . . 65.41(10) ?
H5 Sc21 H10 . . . 75.00(9) ?
H5 Sc21 B11 . . . 133.83(11) ?
H5 Sc21 H12 . . . 110.43(10) ?
H5 Sc21 H14 . . . 160.89(13) ?
H5 Sc21 H15 . . . 120.95(10) ?
H5 Sc21 B16 . . . 106.82(7) ?
H5 Sc21 H17 . . . 112.24(9) ?
H5 Sc21 H19 . . . 78.20(6) ?
H5 Sc21 H20 . . . 125.58(6) ?
B6 Sc21 H7 . . . 29.50(8) ?
B6 Sc21 H9 . . . 29.50(8) ?
B6 Sc21 H10 . . . 29.50(7) ?
B6 Sc21 B11 . . . 109.47(8) ?
B6 Sc21 H12 . . . 91.63(8) ?
B6 Sc21 H14 . . . 95.11(9) ?
B6 Sc21 H15 . . . 138.85(8) ?
B6 Sc21 B16 . . . 109.47(7) ?
B6 Sc21 H17 . . . 81.09(7) ?
B6 Sc21 H19 . . . 113.47(8) ?
B6 Sc21 H20 . . . 128.83(8) ?
H7 Sc21 H9 . . . 50.48(11) ?
H7 Sc21 H10 . . . 50.48(7) ?
H7 Sc21 B11 . . . 84.81(7) ?
H7 Sc21 H12 . . . 76.74(8) ?
H7 Sc21 H14 . . . 65.95(7) ?
H7 Sc21 H15 . . . 113.62(7) ?
H7 Sc21 B16 . . . 104.50(9) ?
H7 Sc21 H17 . . . 75.83(9) ?
H7 Sc21 H19 . . . 123.26(9) ?
H7 Sc21 H20 . . . 110.49(9) ?
H9 Sc21 H10 . . . 50.48(7) ?
H9 Sc21 B11 . . . 104.50(11) ?
H9 Sc21 H12 . . . 77.68(9) ?
H9 Sc21 H14 . . . 104.92(12) ?
H9 Sc21 H15 . . . 127.55(10) ?
H9 Sc21 B16 . . . 135.28(9) ?
H9 Sc21 H17 . . . 109.30(8) ?
H9 Sc21 H19 . . . 126.55(10) ?
H9 Sc21 H20 . . . 158.32(9) ?
H10 Sc21 B11 . . . 135.28(8) ?
H10 Sc21 H12 . . . 121.12(7) ?
H10 Sc21 H14 . . . 112.49(9) ?
H10 Sc21 H15 . . . 162.97(8) ?
H10 Sc21 B16 . . . 84.81(6) ?
H10 Sc21 H17 . . . 60.65(5) ?
H10 Sc21 H19 . . . 84.02(6) ?
H10 Sc21 H20 . . . 110.98(7) ?
B11 Sc21 H12 . . . 29.50(6) ?
B11 Sc21 H14 . . . 29.50(10) ?
B11 Sc21 H15 . . . 29.50(3) ?
B11 Sc21 B16 . . . 109.47(6) ?
B11 Sc21 H17 . . . 113.47(7) ?
B11 Sc21 H19 . . . 128.83(5) ?
B11 Sc21 H20 . . . 81.09(6) ?
H12 Sc21 H14 . . . 50.48(11) ?
H12 Sc21 H15 . . . 50.48(4) ?
H12 Sc21 B16 . . . 138.85(6) ?
H12 Sc21 H17 . . . 135.48(7) ?
H12 Sc21 H19 . . . 154.52(5) ?
H12 Sc21 H20 . . . 110.52(5) ?
H14 Sc21 H15 . . . 50.48(6) ?
H14 Sc21 B16 . . . 91.62(11) ?
H14 Sc21 H17 . . . 86.26(11) ?
H14 Sc21 H19 . . . 119.26(10) ?
H14 Sc21 H20 . . . 69.55(9) ?
H15 Sc21 B16 . . . 95.11(4) ?
H15 Sc21 H17 . . . 113.09(5) ?
H15 Sc21 H19 . . . 104.23(4) ?
H15 Sc21 H20 . . . 66.07(4) ?
B16 Sc21 H17 . . . 29.50(2) ?
B16 Sc21 H19 . . . 29.50(2) ?
B16 Sc21 H20 . . . 29.50(3) ?
H17 Sc21 H19 . . . 50.48(3) ?
H17 Sc21 H20 . . . 50.48(4) ?
H19 Sc21 H20 . . . 50.48(3) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_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
? ? ? ? ? ? ? ? ? ? ?
