# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_A1
_database_code_depnum_ccdc_archive 'CCDC 2115616'
loop_
_audit_author_name
_audit_author_address
'Chen Chong-An'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3 H14 B6 N2 O11'
_chemical_formula_weight         319.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.5687(6)
_cell_length_b                   15.4864(11)
_cell_length_c                   9.0230(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.159(7)
_cell_angle_gamma                90
_cell_volume                     1194.18(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2683
_cell_measurement_theta_min      4.5400
_cell_measurement_theta_max      29.3060

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.161
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8014
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.429
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2101
_reflns_number_gt                1741
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0602P)²+0.2661P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2101
_refine_ls_number_parameters     204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B6 B 0.4652(2) 0.07759(13) 0.8213(2) 0.0155(4) Uani 1 1 d . . . . .
O8 O 0.35462(14) 0.13994(8) 0.81647(15) 0.0206(3) Uani 1 1 d . . . . .
O1 O -0.38052(13) 0.09405(8) 0.81992(14) 0.0179(3) Uani 1 1 d . . . . .
O4 O -0.13906(13) 0.16197(8) 0.79622(13) 0.0162(3) Uani 1 1 d . . . . .
O6 O 0.10649(13) 0.16564(8) 0.69587(14) 0.0193(3) Uani 1 1 d . . . . .
O7 O 0.14417(14) 0.16449(8) 0.96559(15) 0.0206(3) Uani 1 1 d . . . . .
H1 H 0.051647 0.178480 0.957428 0.031 Uiso 1 1 calc R U . . .
O5 O -0.11322(13) 0.21715(9) 0.55169(14) 0.0198(3) Uani 1 1 d . . . . .
O3 O -0.36582(13) 0.21172(9) 0.64630(14) 0.0183(3) Uani 1 1 d . . . . .
O2 O -0.34606(14) 0.24124(8) 0.90471(14) 0.0193(3) Uani 1 1 d . . . . .
O10 O 0.15215(14) 0.03144(8) 0.82858(15) 0.0199(3) Uani 1 1 d . . . . .
O9 O 0.41989(14) -0.00893(8) 0.81936(16) 0.0235(3) Uani 1 1 d . . . . .
O11 O 0.21311(16) -0.11164(9) 0.78796(18) 0.0312(4) Uani 1 1 d . . . . .
H2 H 0.287840 -0.142095 0.770368 0.047 Uiso 1 1 calc R U . . .
B3 B -0.0494(2) 0.18179(13) 0.6832(2) 0.0143(4) Uani 1 1 d . . . . .
B2 B -0.2736(2) 0.23080(13) 0.5340(2) 0.0148(4) Uani 1 1 d . . . . .
B1 B -0.3069(2) 0.17867(13) 0.7922(2) 0.0135(4) Uani 1 1 d . . . . .
B4 B 0.1870(2) 0.12534(13) 0.8266(2) 0.0168(5) Uani 1 1 d . . . . .
B5 B 0.2627(2) -0.02945(14) 0.8138(2) 0.0185(5) Uani 1 1 d . . . . .
N1 N 0.15650(18) 0.04035(10) 0.18881(17) 0.0208(4) Uani 1 1 d . . . . .
H1A H 0.157768 0.079815 0.117204 0.031 Uiso 1 1 calc R U . . .
H1B H 0.064302 0.013628 0.182899 0.031 Uiso 1 1 calc R U . . .
H1C H 0.232166 0.001956 0.178199 0.031 Uiso 1 1 calc R U . . .
N2 N 0.34316(19) 0.19639(11) 0.46798(19) 0.0253(4) Uani 1 1 d . . . . .
H2A H 0.262584 0.232193 0.473795 0.038 Uiso 1 1 calc R U . . .
H2B H 0.430973 0.226815 0.464839 0.038 Uiso 1 1 calc R U . . .
H2C H 0.350273 0.162032 0.547255 0.038 Uiso 1 1 calc R U . . .
C1 C 0.3192(3) 0.14320(15) 0.3312(3) 0.0337(5) Uani 1 1 d . . . . .
H1D H 0.412874 0.109590 0.318820 0.040 Uiso 1 1 calc R U . . .
H1E H 0.302673 0.181048 0.245888 0.040 Uiso 1 1 calc R U . . .
C2 C 0.1820(2) 0.08327(13) 0.3362(2) 0.0264(5) Uani 1 1 d . . . . .
H3 H 0.088641 0.116529 0.356527 0.032 Uiso 1 1 calc R U . . .
C3 C 0.2106(4) 0.01417(16) 0.4541(3) 0.0501(7) Uani 1 1 d . . . . .
H3A H 0.127913 -0.027742 0.444482 0.075 Uiso 1 1 calc R U . . .
H3B H 0.213017 0.040183 0.550830 0.075 Uiso 1 1 calc R U . . .
H3C H 0.308854 -0.013679 0.441671 0.075 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B6 O1 1.347(2) 1_655 ?
B6 O8 1.351(2) . ?
B6 O9 1.395(2) . ?
O8 B4 1.464(2) . ?
O1 B1 1.483(2) . ?
O4 B3 1.356(2) . ?
O4 B1 1.459(2) . ?
O6 B3 1.356(2) . ?
O6 B4 1.463(3) . ?
O7 B4 1.463(2) . ?
O5 B3 1.383(2) . ?
O5 B2 1.388(2) . ?
O3 B2 1.362(2) . ?
O3 B1 1.468(2) . ?
O2 B2 1.352(2) 4_566 ?
O2 B1 1.460(2) . ?
O10 B5 1.350(2) . ?
O10 B4 1.485(2) . ?
O9 B5 1.381(2) . ?
O11 B5 1.357(3) . ?
N1 C2 1.489(2) . ?
N2 C1 1.485(3) . ?
C1 C2 1.501(3) . ?
C2 C3 1.516(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 B6 O8 123.42(17) 1_655 . ?
O1 B6 O9 117.00(16) 1_655 . ?
O8 B6 O9 119.49(16) . . ?
B6 O8 B4 125.22(15) . . ?
B6 O1 B1 126.74(14) 1_455 . ?
B3 O4 B1 123.55(14) . . ?
B3 O6 B4 123.42(14) . . ?
B3 O5 B2 119.04(14) . . ?
B2 O3 B1 124.25(14) . . ?
B2 O2 B1 134.27(14) 4_566 . ?
B5 O10 B4 122.66(14) . . ?
B5 O9 B6 119.42(15) . . ?
O4 B3 O6 120.24(17) . . ?
O4 B3 O5 121.64(16) . . ?
O6 B3 O5 118.11(16) . . ?
O2 B2 O3 117.17(16) 4_565 . ?
O2 B2 O5 122.45(16) 4_565 . ?
O3 B2 O5 120.29(17) . . ?
O4 B1 O2 112.11(15) . . ?
O4 B1 O3 110.99(14) . . ?
O2 B1 O3 108.10(14) . . ?
O4 B1 O1 105.65(14) . . ?
O2 B1 O1 110.33(14) . . ?
O3 B1 O1 109.66(14) . . ?
O8 B4 O6 106.93(15) . . ?
O8 B4 O7 107.33(15) . . ?
O6 B4 O7 112.43(15) . . ?
O8 B4 O10 110.55(14) . . ?
O6 B4 O10 110.12(15) . . ?
O7 B4 O10 109.42(15) . . ?
O10 B5 O11 117.29(17) . . ?
O10 B5 O9 121.69(17) . . ?
O11 B5 O9 120.98(17) . . ?
N2 C1 C2 112.29(17) . . ?
N1 C2 C1 108.29(16) . . ?
N1 C2 C3 108.51(17) . . ?
C1 C2 C3 111.8(2) . . ?

_refine_diff_density_max         0.343
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_B
_database_code_depnum_ccdc_archive 'CCDC 2115617'
loop_
_audit_author_name
_audit_author_address
'Chen Chong-An'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B21 H6 Ca3 Li3 O39'
_chemical_formula_weight         998.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.7306(5)
_cell_length_b                   8.7306(5)
_cell_length_c                   12.5809(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     830.48(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9493
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      31.39

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_F_000             492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.637
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11181
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.694
_diffrn_reflns_theta_max         31.385
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1739
_reflns_number_gt                1725
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.677
_reflns_Friedel_fraction_max     0.921
_reflns_Friedel_fraction_full    0.995

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0616P)²+0.6414P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.97(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1739
_refine_ls_number_parameters     103
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0975
_refine_ls_wR_factor_gt          0.0973
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.234
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.000000 0.6254(9) 0.333333 0.0220(14) Uani 1 2 d S T P . .
Ca1 Ca 0.35970(7) 1.000000 0.166667 0.01091(16) Uani 1 2 d S T P . .
B1 B 0.0221(4) 0.5781(3) 0.07364(19) 0.0107(4) Uani 1 1 d . . . . .
B2 B 0.3207(3) 0.7443(3) -0.00936(18) 0.0085(4) Uani 1 1 d . . . . .
B3 B 0.3870(4) 0.7961(4) -0.1984(2) 0.0121(5) Uani 1 1 d . . . . .
B4 B 0.000000 0.9097(4) 0.333333 0.0205(8) Uani 1 2 d DS T P . .
O1 O -0.0473(3) 0.5415(3) 0.17549(14) 0.0204(4) Uani 1 1 d . . . . .
O2 O 0.1777(2) 0.7287(2) 0.05872(13) 0.0114(3) Uani 1 1 d . . . . .
O3 O 0.4620(2) 0.9311(2) 0.00500(12) 0.0115(3) Uani 1 1 d . . . . .
O4 O 0.3825(3) 0.6273(3) 0.03007(13) 0.0144(4) Uani 1 1 d . . . . .
O5 O 0.2692(2) 0.6987(2) -0.12101(12) 0.0112(3) Uani 1 1 d . . . . .
O6 O 0.1191(3) 0.8893(3) 0.28265(18) 0.0239(4) Uani 1 1 d D . . . .
H1 H 0.188582 0.982111 0.252990 0.036 Uiso 1 1 calc R U . . .
O7 O 0.000000 1.0690(5) 0.333333 0.139(5) Uani 1 2 d DS T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 O1 2.085(3) 6 ?
Li1 O1 2.085(3) . ?
Li1 O6 2.097(7) 6 ?
Li1 O4 2.205(5) 3_565 ?
Li1 O4 2.205(5) 5_565 ?
Li1 B3 2.584(5) 2_665 ?
Li1 B3 2.584(5) 4_455 ?
Li1 Ca1 3.832(4) 3_465 ?
Ca1 O6 2.3334(19) 5_675 ?
Ca1 O3 2.4152(17) 5_675 ?
Ca1 O3 2.4152(17) . ?
Ca1 O2 2.4933(16) 5_675 ?
Ca1 O2 2.4933(16) . ?
Ca1 O5 2.7675(17) 3_565 ?
Ca1 O5 2.7675(17) 4_565 ?
Ca1 B2 3.040(2) 5_675 ?
B1 O2 1.350(3) . ?
B1 O3 1.354(3) 4_455 ?
B1 O1 1.385(3) . ?
B2 O4 1.461(3) . ?
B2 O2 1.463(3) . ?
B2 O5 1.468(3) . ?
B2 O3 1.484(3) . ?
B3 O4 1.356(3) 2_664 ?
B3 O5 1.361(3) . ?
B3 O1 1.388(3) 4_565 ?
B4 O6 1.306(2) . ?
B4 O6 1.306(2) 6 ?
B4 O7 1.391(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Li1 O1 150.7(4) 6 . ?
O1 Li1 O6 89.93(15) 6 6 ?
O1 Li1 O6 115.5(2) . 6 ?
O1 Li1 O4 64.05(12) 6 3_565 ?
O1 Li1 O4 100.2(2) . 3_565 ?
O6 Li1 O4 138.3(2) 6 3_565 ?
O1 Li1 O4 100.2(2) 6 5_565 ?
O1 Li1 O4 64.05(12) . 5_565 ?
O6 Li1 O4 97.50(11) 6 5_565 ?
O4 Li1 O4 117.9(4) 3_565 5_565 ?
O1 Li1 B3 32.40(9) 6 2_665 ?
O1 Li1 B3 127.7(3) . 2_665 ?
O6 Li1 B3 116.65(13) 6 2_665 ?
O4 Li1 B3 31.66(8) 3_565 2_665 ?
O4 Li1 B3 112.1(3) 5_565 2_665 ?
O1 Li1 B3 127.7(3) 6 4_455 ?
O1 Li1 B3 32.40(9) . 4_455 ?
O6 Li1 B3 109.61(13) 6 4_455 ?
O4 Li1 B3 112.1(3) 3_565 4_455 ?
O4 Li1 B3 31.65(8) 5_565 4_455 ?
B3 Li1 B3 125.1(3) 2_665 4_455 ?
O1 Li1 Ca1 73.30(9) 6 3_465 ?
O1 Li1 Ca1 120.76(10) . 3_465 ?
O6 Li1 Ca1 31.96(5) 6 3_465 ?
O4 Li1 Ca1 136.94(5) 3_565 3_465 ?
O4 Li1 Ca1 74.17(7) 5_565 3_465 ?
B3 Li1 Ca1 105.57(6) 2_665 3_465 ?
B3 Li1 Ca1 98.09(6) 4_455 3_465 ?
O6 Ca1 O3 142.35(7) 5_675 5_675 ?
O6 Ca1 O3 83.87(7) 5_675 . ?
O3 Ca1 O3 120.75(9) 5_675 . ?
O6 Ca1 O2 86.16(7) 5_675 5_675 ?
O3 Ca1 O2 56.22(6) 5_675 5_675 ?
O3 Ca1 O2 135.74(6) . 5_675 ?
O6 Ca1 O2 80.93(7) 5_675 . ?
O3 Ca1 O2 135.74(6) 5_675 . ?
O3 Ca1 O2 56.22(6) . . ?
O2 Ca1 O2 161.35(9) 5_675 . ?
O6 Ca1 O5 147.20(6) 5_675 3_565 ?
O3 Ca1 O5 70.43(5) 5_675 3_565 ?
O3 Ca1 O5 72.39(6) . 3_565 ?
O2 Ca1 O5 126.63(5) 5_675 3_565 ?
O2 Ca1 O5 67.19(6) . 3_565 ?
O6 Ca1 O5 93.05(7) 5_675 4_565 ?
O3 Ca1 O5 72.39(6) 5_675 4_565 ?
O3 Ca1 O5 70.43(5) . 4_565 ?
O2 Ca1 O5 67.19(6) 5_675 4_565 ?
O2 Ca1 O5 126.63(5) . 4_565 ?
O5 Ca1 O5 99.69(8) 3_565 4_565 ?
O6 Ca1 B2 113.84(7) 5_675 5_675 ?
O3 Ca1 B2 28.76(6) 5_675 5_675 ?
O3 Ca1 B2 128.64(7) . 5_675 ?
O2 Ca1 B2 28.52(6) 5_675 5_675 ?
O2 Ca1 B2 164.01(6) . 5_675 ?
O5 Ca1 B2 98.74(6) 3_565 5_675 ?
O5 Ca1 B2 61.25(6) 4_565 5_675 ?
O6 Ca1 Li1 28.41(12) 5_675 2_674 ?
O3 Ca1 Li1 119.71(10) 5_675 2_674 ?
O3 Ca1 Li1 83.84(4) . 2_674 ?
O2 Ca1 Li1 68.05(7) 5_675 2_674 ?
O2 Ca1 Li1 104.27(9) . 2_674 ?
O5 Ca1 Li1 155.58(4) 3_565 2_674 ?
O5 Ca1 Li1 66.18(11) 4_565 2_674 ?
B2 Ca1 Li1 91.65(9) 5_675 2_674 ?
O2 B1 O3 123.8(2) . 4_455 ?
O2 B1 O1 117.7(2) . . ?
O3 B1 O1 118.6(2) 4_455 . ?
O4 B2 O2 109.41(18) . . ?
O4 B2 O5 107.79(18) . . ?
O2 B2 O5 113.82(19) . . ?
O4 B2 O3 109.43(19) . . ?
O2 B2 O3 103.47(17) . . ?
O5 B2 O3 112.83(18) . . ?
O4 B3 O5 126.2(2) 2_664 . ?
O4 B3 O1 112.2(2) 2_664 4_565 ?
O5 B3 O1 121.7(2) . 4_565 ?
O4 B3 Li1 58.56(13) 2_664 3_564 ?
O5 B3 Li1 175.28(19) . 3_564 ?
O1 B3 Li1 53.61(12) 4_565 3_564 ?
O6 B4 O6 115.4(3) . 6 ?
O6 B4 O7 122.31(17) . . ?
O6 B4 O7 122.31(17) 6 . ?
B1 O1 B3 121.4(2) . 4_455 ?
B1 O1 Li1 144.41(19) . . ?
B3 O1 Li1 93.99(17) 4_455 . ?
B1 O2 B2 124.65(19) . . ?
B1 O2 Ca1 134.61(15) . . ?
B2 O2 Ca1 96.99(12) . . ?
B1 O3 B2 121.54(18) 4_565 . ?
B1 O3 Ca1 136.97(15) 4_565 . ?
B2 O3 Ca1 99.70(12) . . ?
B3 O4 B2 122.33(19) 3_565 . ?
B3 O4 Li1 89.78(14) 3_565 2_664 ?
B2 O4 Li1 143.51(17) . 2_664 ?
B3 O5 B2 118.80(19) . . ?
B3 O5 Ca1 119.46(14) . 2_664 ?
B2 O5 Ca1 118.01(13) . 2_664 ?

_refine_diff_density_max         1.482
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.097

