# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_AlB(SeO3)3(H2O)
_database_code_depnum_ccdc_archive 'CCDC 2103308'
loop_
_audit_author_name
_audit_author_address
cmy
;fjirsm
China
;
_audit_update_record             
;
2021-09-17 deposited with the CCDC.	2021-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
# start Validation Reply Form
_vrf_PLAT430_AlBSeO33H2O         
;
PROBLEM: Short Inter D...A Contact  O2       ..O8       .       2.39 Ang.  
RESPONSE: Because there is no hydrogen bond between O2 and O8, and the bond 
lengthof O2-O8 (2.39) is greater than that of O2-O6 (2.32). Considering that the 
O-O bond length is about 1.18-1.46,  this error may be a false alarm.

;
# end Validation Reply Form

_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Al B H2 O10 Se3'
_chemical_formula_weight         436.69

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'
H H 0.0000 0.0000 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   8.4650(5)
_cell_length_b                   8.7788(7)
_cell_length_c                   21.9237(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1629.21(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4053
_cell_measurement_theta_min      3.6680
_cell_measurement_theta_max      29.9790

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.561
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    13.696
_shelx_estimated_absorpt_T_min   0.056
_shelx_estimated_absorpt_T_max   0.105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11734
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.040
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1793
_reflns_number_gt                1610
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0157P)²+5.2315P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1793
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0563
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_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
Al1 Al 0.49644(13) 0.78154(14) 0.07347(5) 0.0075(2) Uani 1 1 d . . . . .
Se1 Se 0.54704(4) 0.71961(5) 0.22009(2) 0.01000(11) Uani 1 1 d . . . . .
Se2 Se 0.70708(4) 0.49267(4) 0.08049(2) 0.00791(11) Uani 1 1 d . . . . .
Se3 Se 0.22074(4) 0.99464(5) 0.11319(2) 0.00913(11) Uani 1 1 d . . . . .
B1 B 0.5354(5) 0.4148(5) 0.18653(19) 0.0091(9) Uani 1 1 d . . . . .
O1 O 0.4546(3) 0.7829(3) 0.15828(12) 0.0153(6) Uani 1 1 d . . . . .
O2 O 0.4195(3) 0.7867(3) 0.27451(12) 0.0138(6) Uani 1 1 d . . . . .
O3 O 0.4676(4) 0.5384(3) 0.22451(13) 0.0172(7) Uani 1 1 d . . . . .
O4 O 0.6939(3) 0.6845(3) 0.07894(13) 0.0107(6) Uani 1 1 d . . . . .
O5 O 0.9051(3) 0.4766(3) 0.07868(12) 0.0099(6) Uani 1 1 d . . . . .
O6 O 0.6826(3) 0.4659(3) 0.15852(13) 0.0141(6) Uani 1 1 d . . . . .
O7 O 0.3005(3) 0.8767(3) 0.06111(12) 0.0096(6) Uani 1 1 d . . . . .
O8 O 0.0861(3) 0.8636(3) 0.14276(12) 0.0138(6) Uani 1 1 d . . . . .
O9 O 0.1013(3) 1.0884(3) 0.06533(12) 0.0123(6) Uani 1 1 d . . . . .
O1W O 0.5245(3) 0.7811(3) -0.01328(12) 0.0131(6) Uani 1 1 d . . . . .
H1WB H 0.6232 0.7723 -0.0223 0.020 Uiso 1 1 d R U . . .
H1WA H 0.4990 0.8687 -0.0280 0.020 Uiso 1 1 d 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
Al1 O7 1.876(3) . ?
Al1 O4 1.880(3) . ?
Al1 O1 1.893(3) . ?
Al1 O9 1.895(3) 8_655 ?
Al1 O5 1.908(3) 8_765 ?
Al1 O1W 1.917(3) . ?
Se1 O1 1.660(3) . ?
Se1 O2 1.714(3) . ?
Se1 O3 1.730(3) . ?
Se2 O5 1.682(3) . ?
Se2 O4 1.689(3) . ?
Se2 O6 1.739(3) . ?
Se3 O9 1.674(3) . ?
Se3 O7 1.683(3) . ?
Se3 O8 1.744(3) . ?
B1 O6 1.460(5) . ?
B1 O2 1.463(5) 3_645 ?
B1 O8 1.476(5) 8_655 ?
B1 O3 1.483(5) . ?
O2 B1 1.463(5) 3_655 ?
O5 Al1 1.908(3) 8_755 ?
O8 B1 1.476(5) 8_665 ?
O9 Al1 1.895(3) 8_665 ?

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
O7 Al1 O4 175.34(13) . . ?
O7 Al1 O1 88.50(13) . . ?
O4 Al1 O1 96.11(13) . . ?
O7 Al1 O9 89.94(13) . 8_655 ?
O4 Al1 O9 89.36(13) . 8_655 ?
O1 Al1 O9 90.94(14) . 8_655 ?
O7 Al1 O5 89.74(13) . 8_765 ?
O4 Al1 O5 90.81(13) . 8_765 ?
O1 Al1 O5 91.00(14) . 8_765 ?
O9 Al1 O5 178.03(13) 8_655 8_765 ?
O7 Al1 O1W 88.11(12) . . ?
O4 Al1 O1W 87.26(13) . . ?
O1 Al1 O1W 176.33(13) . . ?
O9 Al1 O1W 87.63(13) 8_655 . ?
O5 Al1 O1W 90.41(13) 8_765 . ?
O1 Se1 O2 98.99(14) . . ?
O1 Se1 O3 99.79(15) . . ?
O2 Se1 O3 91.84(14) . . ?
O5 Se2 O4 98.56(13) . . ?
O5 Se2 O6 97.50(13) . . ?
O4 Se2 O6 98.44(14) . . ?
O9 Se3 O7 96.89(13) . . ?
O9 Se3 O8 99.36(14) . . ?
O7 Se3 O8 96.22(14) . . ?
O6 B1 O2 105.0(3) . 3_645 ?
O6 B1 O8 114.5(3) . 8_655 ?
O2 B1 O8 109.1(3) 3_645 8_655 ?
O6 B1 O3 110.0(3) . . ?
O2 B1 O3 109.6(3) 3_645 . ?
O8 B1 O3 108.5(3) 8_655 . ?
Se1 O1 Al1 135.37(17) . . ?
B1 O2 Se1 120.4(3) 3_655 . ?
B1 O3 Se1 119.4(3) . . ?
Se2 O4 Al1 120.79(16) . . ?
Se2 O5 Al1 120.80(15) . 8_755 ?
B1 O6 Se2 123.8(2) . . ?
Se3 O7 Al1 122.05(15) . . ?
B1 O8 Se3 119.7(3) 8_665 . ?
Se3 O9 Al1 130.14(16) . 8_665 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WB O7 0.86 2.17 2.912(4) 144.7 4_565
O1W H1WA O5 0.86 1.93 2.757(4) 161.6 4_465

_refine_diff_density_max         0.602
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.147

####################################################################### 
# 
# 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_GaB(SeO3)3(H2O)
_database_code_depnum_ccdc_archive 'CCDC 2103309'
loop_
_audit_author_name
_audit_author_address
cmy
;fjirsm
China
;
_audit_update_record             
;
2021-09-17 deposited with the CCDC.	2021-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
# start Validation Reply Form
_vrf_PLAT430_GaBSeO33H2O         
;
PROBLEM: Short Inter D...A Contact  O2       ..O8       .       2.37 Ang.  
RESPONSE:Because there is no hydrogen bond between O2 and O8, and the bond
lengthof O2-O8 (2.37) is greater than that of O2-O6 (2.33).Considering that the 
O-O bond length is about 1.18-1.46,  this error may be a false alarm.
;
# end Validation Reply Form

_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B Ga H2 O10 Se3'
_chemical_formula_weight         479.43

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'
H H 0.0000 0.0000 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   8.5773(5)
_cell_length_b                   8.8445(5)
_cell_length_c                   22.0195(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1670.44(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7677
_cell_measurement_theta_min      4.2560
_cell_measurement_theta_max      30.1440

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.813
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    16.409
_shelx_estimated_absorpt_T_min   0.045
_shelx_estimated_absorpt_T_max   0.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.40423
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20255
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.011
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_full        25.242
_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             1841
_reflns_number_gt                1654
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+1.4232P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1841
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0230
_refine_ls_wR_factor_ref         0.0565
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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
Ga1 Ga 0.49680(4) 0.78090(4) 0.07406(2) 0.00683(11) Uani 1 1 d . . . . .
Se1 Se 0.54344(4) 0.71436(4) 0.22208(2) 0.00909(10) Uani 1 1 d . . . . .
Se2 Se 0.71023(4) 0.49357(3) 0.08212(2) 0.00723(10) Uani 1 1 d . . . . .
Se3 Se 0.21615(4) 0.99314(3) 0.11228(2) 0.00844(10) Uani 1 1 d . . . . .
B1 B 0.5367(5) 0.4140(4) 0.18695(18) 0.0075(8) Uani 1 1 d . . . . .
O1 O 0.4457(3) 0.7733(3) 0.16137(12) 0.0168(6) Uani 1 1 d . . . . .
O2 O 0.4203(3) 0.7805(3) 0.27698(11) 0.0119(5) Uani 1 1 d . . . . .
O3 O 0.4717(3) 0.5318(3) 0.22735(12) 0.0157(6) Uani 1 1 d . . . . .
O4 O 0.6996(3) 0.6839(2) 0.08018(12) 0.0107(5) Uani 1 1 d . . . . .
O5 O 0.9064(3) 0.4802(2) 0.08197(12) 0.0109(5) Uani 1 1 d . . . . .
O6 O 0.6803(3) 0.4679(3) 0.15946(12) 0.0131(5) Uani 1 1 d . . . . .
O7 O 0.2943(3) 0.8731(3) 0.06142(11) 0.0099(5) Uani 1 1 d . . . . .
O8 O 0.0843(3) 0.8656(3) 0.14327(12) 0.0130(5) Uani 1 1 d . . . . .
O9 O 0.0985(3) 1.0821(3) 0.06324(12) 0.0129(5) Uani 1 1 d . . . . .
O1W O 0.5294(3) 0.7843(3) -0.01570(12) 0.0157(6) Uani 1 1 d . . . . .
H1WB H 0.6281 0.7756 -0.0248 0.024 Uiso 1 1 d R U . . .
H1WA H 0.5039 0.8720 -0.0304 0.024 Uiso 1 1 d 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
Ga1 O7 1.939(2) . ?
Ga1 O4 1.944(2) . ?
Ga1 O9 1.954(2) 8_655 ?
Ga1 O5 1.956(2) 8_765 ?
Ga1 O1 1.973(3) . ?
Ga1 O1W 1.997(3) . ?
Se1 O1 1.662(3) . ?
Se1 O2 1.709(3) . ?
Se1 O3 1.732(2) . ?
Se2 O4 1.687(2) . ?
Se2 O5 1.687(2) . ?
Se2 O6 1.737(3) . ?
Se3 O9 1.674(2) . ?
Se3 O7 1.682(2) . ?
Se3 O8 1.737(2) . ?
B1 O6 1.453(5) . ?
B1 O2 1.470(4) 3_645 ?
B1 O8 1.478(5) 8_655 ?
B1 O3 1.479(4) . ?
O2 B1 1.470(4) 3_655 ?
O5 Ga1 1.957(2) 8_755 ?
O8 B1 1.478(5) 8_665 ?
O9 Ga1 1.953(2) 8_665 ?

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
O7 Ga1 O4 175.58(11) . . ?
O7 Ga1 O9 89.21(10) . 8_655 ?
O4 Ga1 O9 89.20(10) . 8_655 ?
O7 Ga1 O5 90.79(10) . 8_765 ?
O4 Ga1 O5 90.66(10) . 8_765 ?
O9 Ga1 O5 178.08(11) 8_655 8_765 ?
O7 Ga1 O1 87.43(11) . . ?
O4 Ga1 O1 96.68(11) . . ?
O9 Ga1 O1 89.72(11) 8_655 . ?
O5 Ga1 O1 92.20(11) 8_765 . ?
O7 Ga1 O1W 88.68(10) . . ?
O4 Ga1 O1W 87.13(11) . . ?
O9 Ga1 O1W 87.22(11) 8_655 . ?
O5 Ga1 O1W 90.86(11) 8_765 . ?
O1 Ga1 O1W 175.08(11) . . ?
O1 Se1 O2 98.61(13) . . ?
O1 Se1 O3 99.62(13) . . ?
O2 Se1 O3 92.98(12) . . ?
O4 Se2 O5 97.10(11) . . ?
O4 Se2 O6 98.47(12) . . ?
O5 Se2 O6 98.06(12) . . ?
O9 Se3 O7 96.16(12) . . ?
O9 Se3 O8 99.59(12) . . ?
O7 Se3 O8 96.39(11) . . ?
O6 B1 O2 106.0(3) . 3_645 ?
O6 B1 O8 114.8(3) . 8_655 ?
O2 B1 O8 107.2(3) 3_645 8_655 ?
O6 B1 O3 109.8(3) . . ?
O2 B1 O3 109.6(3) 3_645 . ?
O8 B1 O3 109.3(3) 8_655 . ?
Se1 O1 Ga1 133.02(16) . . ?
B1 O2 Se1 120.1(2) 3_655 . ?
B1 O3 Se1 118.9(2) . . ?
Se2 O4 Ga1 119.36(13) . . ?
Se2 O5 Ga1 119.12(13) . 8_755 ?
B1 O6 Se2 125.2(2) . . ?
Se3 O7 Ga1 121.79(13) . . ?
B1 O8 Se3 121.6(2) 8_665 . ?
Se3 O9 Ga1 126.63(14) . 8_665 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WB O7 0.87 2.10 2.849(3) 143.2 4_565
O1W H1WA O5 0.87 1.92 2.753(3) 159.5 4_465

_refine_diff_density_max         0.747
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.162

