# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 1962950'
_audit_update_record             
;
2019-11-01 deposited with the CCDC.	2021-06-22 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            'B12 H13 K O25'
_chemical_formula_weight         581.92

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'
K K 0.2009 0.2494 '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      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'

_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'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'

_cell_length_a                   12.243(3)
_cell_length_b                   12.243(3)
_cell_length_c                   12.243(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1835.2(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    456
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      28.49

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.106
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   0.7006
_exptl_transmission_factor_max   0.7463
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.425
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23205
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.882
_diffrn_reflns_theta_max         31.606
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1006
_reflns_number_gt                876
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0743P)²+2.2375P] 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         1006
_refine_ls_number_parameters     74
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1405
_refine_ls_wR_factor_gt          0.1350
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_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
O2 O 0.48008(9) 0.20999(10) 0.30010(10) 0.0137(3) Uani 1 1 d . . . . 2
K K 0.48682(9) 0.51318(9) 0.01318(9) 0.0294(6) Uani 0.5 3 d S T P . 2
O1 O 0.44955(9) 0.36074(10) 0.17849(10) 0.0135(3) Uani 1 1 d . . . . 2
O3 O 0.62144(9) 0.26796(10) 0.19134(10) 0.0142(3) Uani 1 1 d . . . . 2
O4 O 0.31209(9) 0.31209(9) 0.31209(9) 0.0076(4) Uani 1 3 d S T P . 2
O5 O 0.34004(11) 0.65996(11) 0.15996(11) 0.0151(4) Uani 1 3 d S T P A 2
H5A H 0.379157 0.690867 0.210084 0.023 Uiso 0.3333 1 d R U P A 2
H5B H 0.314625 0.714090 0.122354 0.023 Uiso 0.3333 1 d R U P A 2
B1 B 0.51511(14) 0.28212(14) 0.22117(14) 0.0104(3) Uani 1 1 d . . . . 2
B2 B 0.33392(13) 0.36662(13) 0.20175(13) 0.0084(3) Uani 1 1 d . . . . 2
O6 O 0.5281(12) 0.1221(17) 1.0076(14) 0.099(5) Uani 0.25 1 d . . P B 2
H7 H 0.498415 0.060130 1.025770 0.148 Uiso 0.75 1 d R U P B 1
O7 O 0.558(2) 0.0542(19) 1.048(2) 0.113(6) Uani 0.25 1 d . U P . 1
H6 H 0.475543 0.159311 0.982552 0.169 Uiso 0.75 1 d R U P . 2


_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
O2 B1 1.377(2) . ?
O2 B2 1.453(2) 9 ?
O2 K 3.346(2) 3_645 ?
K K 0.559(4) 13_665 ?
K O1 2.7906(14) 10_655 ?
K O1 2.7906(14) 7_564 ?
K O1 2.7906(14) . ?
K O1 2.9148(15) 22_565 ?
K O1 2.9148(15) 19_656 ?
K O1 2.9148(15) 13_665 ?
K O5 3.113(3) . ?
K B2 3.472(2) . ?
O1 B1 1.358(2) . ?
O1 B2 1.4457(19) . ?
O3 B1 1.3632(19) . ?
O3 B2 1.457(2) 19_656 ?
O4 B2 1.5304(16) 9 ?
O4 B2 1.5304(17) 5 ?
O4 B2 1.5304(16) . ?
O7 O7 1.30(3) 18_756 ?
O7 O7 1.30(3) 24_647 ?

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
B1 O2 B2 122.82(12) . 9 ?
K K O1 97.30(5) 13_665 10_655 ?
K K O1 97.30(5) 13_665 7_564 ?
O1 K O1 118.412(19) 10_655 7_564 ?
K K O1 97.30(5) 13_665 . ?
O1 K O1 118.411(19) 10_655 . ?
O1 K O1 118.411(19) 7_564 . ?
K K O1 71.74(4) 13_665 22_565 ?
O1 K O1 169.03(7) 10_655 22_565 ?
O1 K O1 64.458(18) 7_564 22_565 ?
O1 K O1 64.459(18) . 22_565 ?
K K O1 71.74(4) 13_665 19_656 ?
O1 K O1 64.458(18) 10_655 19_656 ?
O1 K O1 169.03(7) 7_564 19_656 ?
O1 K O1 64.458(18) . 19_656 ?
O1 K O1 110.65(4) 22_565 19_656 ?
K K O1 71.74(4) 13_665 13_665 ?
O1 K O1 64.458(18) 10_655 13_665 ?
O1 K O1 64.458(18) 7_564 13_665 ?
O1 K O1 169.04(7) . 13_665 ?
O1 K O1 110.65(4) 22_565 13_665 ?
O1 K O1 110.65(4) 19_656 13_665 ?
K K O5 180.0(6) 13_665 . ?
O1 K O5 82.70(5) 10_655 . ?
O1 K O5 82.70(5) 7_564 . ?
O1 K O5 82.70(5) . . ?
O1 K O5 108.26(4) 22_565 . ?
O1 K O5 108.26(4) 19_656 . ?
O1 K O5 108.26(4) 13_665 . ?
K K O2 137.76(3) 13_665 3_655 ?
O1 K O2 44.36(4) 10_655 3_655 ?
O1 K O2 115.28(6) 7_564 3_655 ?
O1 K O2 90.34(5) . 3_655 ?
O1 K O2 145.74(6) 22_565 3_655 ?
O1 K O2 74.52(3) 19_656 3_655 ?
O1 K O2 97.83(4) 13_665 3_655 ?
O5 K O2 42.24(3) . 3_655 ?
K K O2 137.76(3) 13_665 5 ?
O1 K O2 115.28(6) 10_655 5 ?
O1 K O2 90.34(5) 7_564 5 ?
O1 K O2 44.36(4) . 5 ?
O1 K O2 74.52(3) 22_565 5 ?
O1 K O2 97.83(4) 19_656 5 ?
O1 K O2 145.74(6) 13_665 5 ?
O5 K O2 42.24(3) . 5 ?
O2 K O2 71.21(5) 3_655 5 ?
O2 K O2 71.21(5) 12_564 5 ?
K K B2 113.38(4) 13_665 . ?
O1 K B2 128.81(5) 10_655 . ?
O1 K B2 97.94(4) 7_564 . ?
O1 K B2 23.64(4) . . ?
O1 K B2 58.41(4) 22_565 . ?
O1 K B2 86.78(4) 19_656 . ?
O1 K B2 162.39(4) 13_665 . ?
O5 K B2 66.62(4) . . ?
O2 K B2 89.04(5) 3_655 . ?
O2 K B2 92.60(5) 12_564 . ?
O2 K B2 24.52(3) 5 . ?
B1 O1 B2 122.57(13) . . ?
B1 O1 K 131.03(10) . . ?
B2 O1 K 105.65(9) . . ?
B1 O3 B2 134.79(13) . 19_656 ?
B2 O4 B2 117.59(5) 9 5 ?
B2 O4 B2 117.59(5) 9 . ?
B2 O4 B2 117.59(5) 5 . ?
O1 B1 O3 123.47(15) . . ?
O1 B1 O2 122.71(14) . . ?
O3 B1 O2 113.82(14) . . ?
O1 B2 O2 109.90(13) . 5 ?
O1 B2 O3 112.68(13) . 22_565 ?
O2 B2 O3 110.76(12) 5 22_565 ?
O1 B2 O4 108.86(11) . . ?
O2 B2 O4 107.82(11) 5 . ?
O3 B2 O4 106.64(13) 22_565 . ?
O1 B2 K 50.71(7) . . ?
O2 B2 K 72.89(8) 5 . ?
O3 B2 K 95.84(8) 22_565 . ?
O4 B2 K 155.04(10) . . ?
O7 O7 O7 92(3) 18_756 24_647 ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B2 O1 B1 O3 172.71(15) . . . . ?
K O1 B1 O3 4.2(2) . . . . ?
K O1 B1 O3 11.6(2) 13_665 . . . ?
B2 O1 B1 O2 -8.2(2) . . . . ?
K O1 B1 O2 -176.71(11) . . . . ?
K O1 B1 O2 -169.30(11) 13_665 . . . ?
B2 O3 B1 O1 15.6(3) 19_656 . . . ?
B2 O3 B1 O2 -163.56(15) 19_656 . . . ?
B2 O2 B1 O1 8.6(2) 9 . . . ?
K O2 B1 O1 -171.22(15) 3_645 . . . ?
B2 O2 B1 O3 -172.19(13) 9 . . . ?
K O2 B1 O3 8.0(3) 3_645 . . . ?
B1 O1 B2 O2 143.40(14) . . . 5 ?
K O1 B2 O2 -45.54(13) . . . 5 ?
K O1 B2 O2 -53.98(14) 13_665 . . 5 ?
B1 O1 B2 O3 -92.55(17) . . . 22_565 ?
K O1 B2 O3 78.50(13) . . . 22_565 ?
K O1 B2 O3 70.06(14) 13_665 . . 22_565 ?
B1 O1 B2 O4 25.5(2) . . . . ?
K O1 B2 O4 -163.41(10) . . . . ?
K O1 B2 O4 -171.85(10) 13_665 . . . ?
B1 O1 B2 K -171.05(17) . . . . ?
K O1 B2 K -8.44(6) 13_665 . . . ?
B2 O4 B2 O1 -45.6(2) 9 . . . ?
B2 O4 B2 O1 164.76(12) 5 . . . ?
B2 O4 B2 O2 -164.82(12) 9 . . 5 ?
B2 O4 B2 O2 45.6(2) 5 . . 5 ?
B2 O4 B2 O3 76.18(17) 9 . . 22_565 ?
B2 O4 B2 O3 -73.41(17) 5 . . 22_565 ?
B2 O4 B2 K -77.2(3) 9 . . . ?
B2 O4 B2 K 133.18(19) 5 . . . ?

_refine_diff_density_max         0.742
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.089



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2077863'
loop_
_audit_author_name
_audit_author_address
Ga
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2021-04-29 deposited with the CCDC.	2021-06-22 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            'B6 H3 Cs Ga Na O13'
_chemical_formula_weight         501.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Cs Cs -0.3680 2.1192 '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'
Na Na 0.0362 0.0249 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   7.027(2)
_cell_length_b                   8.039(2)
_cell_length_c                   11.442(4)
_cell_angle_alpha                108.567(10)
_cell_angle_beta                 93.633(11)
_cell_angle_gamma                90.442(11)
_cell_volume                     611.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1557
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      24.84

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.725
_exptl_crystal_F_000             468
_exptl_transmission_factor_min   0.6131
_exptl_transmission_factor_max   0.7458
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    5.288
_shelx_estimated_absorpt_T_min   0.778
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7926
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.674
_diffrn_reflns_theta_max         29.279
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3278
_reflns_number_gt                2342
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0390P)²+0.0345P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3278
_refine_ls_number_parameters     203
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1000
_refine_ls_wR_factor_gt          0.0898
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_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
Cs Cs 0.24345(6) -0.26700(5) 0.12550(3) 0.03546(13) Uani 1 1 d . . . . .
Ga Ga 0.83415(7) 0.75426(7) 0.83058(5) 0.01762(14) Uani 1 1 d . . . . .
Na Na 0.7893(3) 0.4094(3) 0.5486(2) 0.0306(5) Uani 1 1 d . . . . .
O3 O 0.2499(5) 0.1837(4) 0.6371(3) 0.0214(8) Uani 1 1 d . . . . .
O2 O 0.2062(5) -0.0042(5) 0.4277(3) 0.0253(8) Uani 1 1 d . . . . .
O9 O 0.3722(5) 0.6061(5) 0.8166(3) 0.0235(8) Uani 1 1 d . . . . .
O5 O 0.1625(5) 0.3023(5) 0.4706(3) 0.0231(8) Uani 1 1 d . . . . .
O11 O 0.7258(5) 0.8959(5) 0.9636(3) 0.0247(8) Uani 1 1 d . . . . .
O6 O 0.1079(5) 0.4637(5) 0.6771(3) 0.0213(8) Uani 1 1 d . . . . .
O4 O 0.1440(5) 0.1050(5) 0.2637(3) 0.0244(8) Uani 1 1 d . . . . .
O7 O 0.4291(5) 0.4215(5) 0.6129(3) 0.0238(8) Uani 1 1 d . . . . .
O8 O 0.0632(5) 0.6801(5) 0.8712(3) 0.0266(9) Uani 1 1 d . . . . .
O13 O 0.7975(6) 0.7569(5) 1.1154(3) 0.0343(10) Uani 1 1 d . . . . .
H13 H 0.779665 0.778379 1.188560 0.041 Uiso 1 1 d R U . . .
O10 O 0.6860(5) 0.5620(5) 0.7480(3) 0.0239(8) Uani 1 1 d . . . . .
O12 O 0.6175(6) 1.0088(5) 1.1641(3) 0.0366(10) Uani 1 1 d . . . . .
H12 H 0.587092 1.073761 1.124361 0.044 Uiso 1 1 d R U . . .
O1 O 0.2719(6) -0.1252(5) 0.5861(3) 0.0301(9) Uani 1 1 d D . . . .
B1 B 0.2442(8) 0.0226(8) 0.5511(5) 0.0206(12) Uani 1 1 d . . . . .
B6 B 0.7154(8) 0.8875(8) 1.0779(5) 0.0202(12) Uani 1 1 d . . . . .
B5 B 0.4946(8) 0.5313(7) 0.7249(5) 0.0187(12) Uani 1 1 d . . . . .
B4 B 0.1747(8) 0.5819(8) 0.7860(5) 0.0206(12) Uani 1 1 d . . . . .
B2 B 0.1702(8) 0.1377(8) 0.3861(5) 0.0200(12) Uani 1 1 d . . . . .
B3 B 0.2368(8) 0.3421(8) 0.5977(5) 0.0179(11) Uani 1 1 d . . . . .
H1 H 0.288(9) -0.107(8) 0.6606(14) 0.035(18) Uiso 1 1 d D . . . .


_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
Cs O8 2.998(3) 1_544 ?
Cs O4 3.015(4) . ?
Cs O13 3.138(4) 1_444 ?
Cs O10 3.175(4) 2_656 ?
Cs O12 3.340(5) 1_544 ?
Cs O11 3.455(4) 2_666 ?
Cs O2 3.459(4) . ?
Cs O9 3.532(4) 1_544 ?
Cs B5 3.579(5) 2_656 ?
Cs B6 3.665(6) 1_544 ?
Cs B4 3.681(6) 1_544 ?
Cs B2 3.713(6) . ?
Ga O11 1.802(4) . ?
Ga O8 1.805(3) 1_655 ?
Ga O10 1.813(4) . ?
Ga O4 1.807(3) 2_666 ?
Ga Na 3.515(2) . ?
Na O1 2.332(4) 2_656 ?
Na O10 2.383(4) . ?
Na O5 2.419(4) 2_666 ?
Na O6 2.555(4) 1_655 ?
Na O7 2.674(4) . ?
Na O5 2.873(4) 1_655 ?
Na B5 2.936(6) . ?
Na O7 2.981(4) 2_666 ?
Na B3 2.986(6) 2_666 ?
Na Na 3.675(5) 2_766 ?
O3 B1 1.353(7) . ?
O3 B3 1.481(6) . ?
O2 B1 1.367(7) . ?
O2 B2 1.388(7) . ?
O9 B5 1.386(6) . ?
O9 B4 1.407(6) . ?
O5 B2 1.372(7) . ?
O5 B3 1.447(6) . ?
O11 B6 1.338(6) . ?
O6 B4 1.356(7) . ?
O6 B3 1.468(6) . ?
O4 B2 1.340(6) . ?
O7 B5 1.354(7) . ?
O7 B3 1.466(7) . ?
O8 B4 1.343(6) . ?
O13 B6 1.372(7) . ?
O13 H13 0.8174 . ?
O10 B5 1.359(6) . ?
O12 B6 1.372(7) . ?
O12 H12 0.8165 . ?
O1 B1 1.381(7) . ?
O1 H1 0.817(10) . ?

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
O8 Cs O4 102.64(10) 1_544 . ?
O8 Cs O13 66.23(10) 1_544 1_444 ?
O4 Cs O13 71.65(10) . 1_444 ?
O8 Cs O10 126.39(10) 1_544 2_656 ?
O4 Cs O10 123.92(9) . 2_656 ?
O13 Cs O10 102.29(9) 1_444 2_656 ?
O8 Cs O12 106.80(10) 1_544 1_544 ?
O4 Cs O12 68.69(10) . 1_544 ?
O13 Cs O12 136.87(10) 1_444 1_544 ?
O10 Cs O12 113.44(9) 2_656 1_544 ?
O8 Cs O11 67.06(10) 1_544 2_666 ?
O4 Cs O11 50.91(9) . 2_666 ?
O13 Cs O11 89.70(9) 1_444 2_666 ?
O10 Cs O11 164.74(9) 2_656 2_666 ?
O12 Cs O11 51.85(9) 1_544 2_666 ?
O8 Cs O2 140.09(9) 1_544 . ?
O4 Cs O2 41.50(9) . . ?
O13 Cs O2 82.43(9) 1_444 . ?
O10 Cs O2 82.65(9) 2_656 . ?
O12 Cs O2 79.13(9) 1_544 . ?
O11 Cs O2 89.71(9) 2_666 . ?
O8 Cs O9 40.74(9) 1_544 1_544 ?
O4 Cs O9 122.16(9) . 1_544 ?
O13 Cs O9 106.60(9) 1_444 1_544 ?
O10 Cs O9 113.09(9) 2_656 1_544 ?
O12 Cs O9 81.42(9) 1_544 1_544 ?
O11 Cs O9 71.53(8) 2_666 1_544 ?
O2 Cs O9 158.79(9) . 1_544 ?
O8 Cs B5 135.73(12) 1_544 2_656 ?
O4 Cs B5 121.60(12) . 2_656 ?
O13 Cs B5 123.87(12) 1_444 2_656 ?
O10 Cs B5 22.20(11) 2_656 2_656 ?
O12 Cs B5 91.68(12) 1_544 2_656 ?
O11 Cs B5 143.52(11) 2_666 2_656 ?
O2 Cs B5 81.99(11) . 2_656 ?
O9 Cs B5 107.05(11) 1_544 2_656 ?
O8 Cs B6 97.73(12) 1_544 1_544 ?
O4 Cs B6 90.00(12) . 1_544 ?
O13 Cs B6 151.11(12) 1_444 1_544 ?
O10 Cs B6 106.49(11) 2_656 1_544 ?
O12 Cs B6 21.96(11) 1_544 1_544 ?
O11 Cs B6 61.52(11) 2_666 1_544 ?
O2 Cs B6 98.70(11) . 1_544 ?
O9 Cs B6 64.02(11) 1_544 1_544 ?
B5 Cs B6 84.62(13) 2_656 1_544 ?
O8 Cs B4 20.05(10) 1_544 1_544 ?
O4 Cs B4 118.22(11) . 1_544 ?
O13 Cs B4 84.43(11) 1_444 1_544 ?
O10 Cs B4 116.39(12) 2_656 1_544 ?
O12 Cs B4 99.71(11) 1_544 1_544 ?
O11 Cs B4 73.74(11) 2_666 1_544 ?
O2 Cs B4 158.89(11) . 1_544 ?
O9 Cs B4 22.37(10) 1_544 1_544 ?
B5 Cs B4 119.11(13) 2_656 1_544 ?
B6 Cs B4 85.05(13) 1_544 1_544 ?
O8 Cs B2 121.50(12) 1_544 . ?
O4 Cs B2 19.69(11) . . ?
O13 Cs B2 77.62(11) 1_444 . ?
O10 Cs B2 104.60(11) 2_656 . ?
O12 Cs B2 70.81(11) 1_544 . ?
O11 Cs B2 68.46(11) 2_666 . ?
O2 Cs B2 21.95(10) . . ?
O9 Cs B2 139.75(11) 1_544 . ?
B5 Cs B2 102.42(13) 2_656 . ?
B6 Cs B2 92.65(13) 1_544 . ?
B4 Cs B2 137.89(13) 1_544 . ?
O11 Ga O8 112.16(16) . 1_655 ?
O11 Ga O10 112.65(17) . . ?
O8 Ga O10 107.85(17) 1_655 . ?
O11 Ga O4 102.23(16) . 2_666 ?
O8 Ga O4 111.74(18) 1_655 2_666 ?
O10 Ga O4 110.20(16) . 2_666 ?
O11 Ga Na 149.37(13) . . ?
O8 Ga Na 91.68(12) 1_655 . ?
O10 Ga Na 38.58(12) . . ?
O4 Ga Na 85.27(12) 2_666 . ?
O11 Ga Cs 58.52(12) . 2_666 ?
O8 Ga Cs 120.56(12) 1_655 2_666 ?
O10 Ga Cs 130.62(12) . 2_666 ?
O4 Ga Cs 44.17(11) 2_666 2_666 ?
Na Ga Cs 125.80(4) . 2_666 ?
O11 Ga Cs 101.64(12) . 2_656 ?
O8 Ga Cs 71.46(13) 1_655 2_656 ?
O10 Ga Cs 46.38(12) . 2_656 ?
O4 Ga Cs 152.19(11) 2_666 2_656 ?
Na Ga Cs 66.93(4) . 2_656 ?
Cs Ga Cs 158.90(2) 2_666 2_656 ?
O11 Ga Cs 79.18(12) . 1_666 ?
O8 Ga Cs 33.24(11) 1_655 1_666 ?
O10 Ga Cs 119.56(12) . 1_666 ?
O4 Ga Cs 125.27(12) 2_666 1_666 ?
Na Ga Cs 120.76(4) . 1_666 ?
Cs Ga Cs 106.743(17) 2_666 1_666 ?
Cs Ga Cs 73.367(17) 2_656 1_666 ?
O1 Na O10 132.60(17) 2_656 . ?
O1 Na O5 136.37(16) 2_656 2_666 ?
O10 Na O5 85.55(14) . 2_666 ?
O1 Na O6 116.32(16) 2_656 1_655 ?
O10 Na O6 79.58(13) . 1_655 ?
O5 Na O6 86.74(13) 2_666 1_655 ?
O1 Na O7 89.60(15) 2_656 . ?
O10 Na O7 54.50(12) . . ?
O5 Na O7 101.94(15) 2_666 . ?
O6 Na O7 131.78(14) 1_655 . ?
O1 Na O5 77.78(14) 2_656 1_655 ?
O10 Na O5 130.74(14) . 1_655 ?
O5 Na O5 92.48(13) 2_666 1_655 ?
O6 Na O5 51.19(11) 1_655 1_655 ?
O7 Na O5 165.28(14) . 1_655 ?
O1 Na B5 113.13(18) 2_656 . ?
O10 Na B5 27.15(14) . . ?
O5 Na B5 92.69(16) 2_666 . ?
O6 Na B5 106.12(16) 1_655 . ?
O7 Na B5 27.42(14) . . ?
O5 Na B5 156.34(15) 1_655 . ?
O1 Na O7 94.13(13) 2_656 2_666 ?
O10 Na O7 102.54(13) . 2_666 ?
O5 Na O7 51.04(11) 2_666 2_666 ?
O6 Na O7 136.82(14) 1_655 2_666 ?
O7 Na O7 74.00(13) . 2_666 ?
O5 Na O7 114.01(12) 1_655 2_666 ?
B5 Na O7 86.91(14) . 2_666 ?
O1 Na B3 108.46(16) 2_656 2_666 ?
O10 Na B3 106.92(17) . 2_666 ?
O5 Na B3 28.67(13) 2_666 2_666 ?
O6 Na B3 108.98(16) 1_655 2_666 ?
O7 Na B3 98.73(16) . 2_666 ?
O5 Na B3 92.49(14) 1_655 2_666 ?
B5 Na B3 102.95(16) . 2_666 ?
O7 Na B3 28.45(13) 2_666 2_666 ?
O1 Na Ga 157.99(13) 2_656 . ?
O10 Na Ga 28.31(9) . . ?
O5 Na Ga 65.28(10) 2_666 . ?
O6 Na Ga 60.81(9) 1_655 . ?
O7 Na Ga 79.88(9) . . ?
O5 Na Ga 109.29(9) 1_655 . ?
B5 Na Ga 53.00(13) . . ?
O7 Na Ga 101.35(9) 2_666 . ?
B3 Na Ga 92.32(13) 2_666 . ?
O1 Na Na 108.12(15) 2_656 2_766 ?
O10 Na Na 117.34(14) . 2_766 ?
O5 Na Na 51.36(10) 2_666 2_766 ?
O6 Na Na 58.17(10) 1_655 2_766 ?
O7 Na Na 153.17(14) . 2_766 ?
O5 Na Na 41.12(9) 1_655 2_766 ?
B5 Na Na 138.33(16) . 2_766 ?
O7 Na Na 84.50(10) 2_666 2_766 ?
B3 Na Na 57.07(12) 2_666 2_766 ?
Ga Na Na 89.03(8) . 2_766 ?
O1 Na Cs 94.67(11) 2_656 2_656 ?
O10 Na Cs 47.50(10) . 2_656 ?
O5 Na Cs 128.86(11) 2_666 2_656 ?
O6 Na Cs 68.39(10) 1_655 2_656 ?
O7 Na Cs 69.65(9) . 2_656 ?
O5 Na Cs 103.51(9) 1_655 2_656 ?
B5 Na Cs 56.17(11) . 2_656 ?
O7 Na Cs 142.47(10) 2_666 2_656 ?
B3 Na Cs 154.29(13) 2_666 2_656 ?
Ga Na Cs 63.58(4) . 2_656 ?
Na Na Cs 126.56(9) 2_766 2_656 ?
B1 O3 B3 119.8(4) . . ?
B1 O2 B2 119.9(4) . . ?
B1 O2 Cs 148.7(3) . . ?
B2 O2 Cs 89.4(3) . . ?
B5 O9 B4 118.1(4) . . ?
B5 O9 Cs 152.6(3) . 1_566 ?
B4 O9 Cs 84.8(3) . 1_566 ?
B2 O5 B3 122.2(4) . . ?
B2 O5 Na 131.3(3) . 2_666 ?
B3 O5 Na 98.0(3) . 2_666 ?
B2 O5 Na 115.5(3) . 1_455 ?
B3 O5 Na 91.0(3) . 1_455 ?
Na O5 Na 87.52(13) 2_666 1_455 ?
B6 O11 Ga 131.5(3) . . ?
B6 O11 Cs 127.8(3) . 2_666 ?
Ga O11 Cs 95.08(13) . 2_666 ?
B4 O6 B3 120.9(4) . . ?
B4 O6 Na 134.8(3) . 1_455 ?
B3 O6 Na 104.0(3) . 1_455 ?
B2 O4 Ga 131.4(4) . 2_666 ?
B2 O4 Cs 111.0(3) . . ?
Ga O4 Cs 111.15(15) 2_666 . ?
B5 O7 B3 119.4(4) . . ?
B5 O7 Na 87.1(3) . . ?
B3 O7 Na 150.4(3) . . ?
B5 O7 Na 115.3(3) . 2_666 ?
B3 O7 Na 76.0(3) . 2_666 ?
Na O7 Na 106.00(13) . 2_666 ?
B4 O8 Ga 122.4(3) . 1_455 ?
B4 O8 Cs 110.0(3) . 1_566 ?
Ga O8 Cs 127.49(16) 1_455 1_566 ?
B6 O13 Cs 118.6(3) . 1_666 ?
B6 O13 H13 107.3 . . ?
Cs O13 H13 100.2 1_666 . ?
B5 O10 Ga 134.0(3) . . ?
B5 O10 Na 99.7(3) . . ?
Ga O10 Na 113.11(17) . . ?
B5 O10 Cs 95.9(3) . 2_656 ?
Ga O10 Cs 109.20(15) . 2_656 ?
Na O10 Cs 98.89(13) . 2_656 ?
B6 O12 Cs 92.5(3) . 1_566 ?
B6 O12 H12 99.4 . . ?
Cs O12 H12 105.3 1_566 . ?
B1 O1 Na 123.0(3) . 2_656 ?
B1 O1 H1 115(4) . . ?
Na O1 H1 121(4) 2_656 . ?
O3 B1 O2 122.9(5) . . ?
O3 B1 O1 120.4(5) . . ?
O2 B1 O1 116.6(5) . . ?
O11 B6 O12 121.3(5) . . ?
O11 B6 O13 122.6(5) . . ?
O12 B6 O13 116.1(5) . . ?
O11 B6 Cs 112.1(3) . 1_566 ?
O12 B6 Cs 65.6(3) . 1_566 ?
O13 B6 Cs 89.7(3) . 1_566 ?
O7 B5 O10 118.3(5) . . ?
O7 B5 O9 121.6(5) . . ?
O10 B5 O9 120.0(5) . . ?
O7 B5 Na 65.5(3) . . ?
O10 B5 Na 53.1(3) . . ?
O9 B5 Na 172.6(4) . . ?
O7 B5 Cs 106.1(3) . 2_656 ?
O10 B5 Cs 61.9(2) . 2_656 ?
O9 B5 Cs 98.5(3) . 2_656 ?
Na B5 Cs 80.87(13) . 2_656 ?
O8 B4 O6 124.2(5) . . ?
O8 B4 O9 115.6(5) . . ?
O6 B4 O9 120.1(5) . . ?
O8 B4 Cs 50.0(2) . 1_566 ?
O6 B4 Cs 151.8(4) . 1_566 ?
O9 B4 Cs 72.9(3) . 1_566 ?
O4 B2 O5 123.4(5) . . ?
O4 B2 O2 117.4(5) . . ?
O5 B2 O2 119.2(5) . . ?
O4 B2 Cs 49.3(3) . . ?
O5 B2 Cs 169.4(4) . . ?
O2 B2 Cs 68.7(3) . . ?
O5 B3 O7 109.6(4) . . ?
O5 B3 O6 108.3(4) . . ?
O7 B3 O6 110.5(4) . . ?
O5 B3 O3 112.6(4) . . ?
O7 B3 O3 107.6(4) . . ?
O6 B3 O3 108.2(4) . . ?
O5 B3 Na 53.3(2) . 2_666 ?
O7 B3 Na 75.6(3) . 2_666 ?
O6 B3 Na 83.8(3) . 2_666 ?
O3 B3 Na 164.7(4) . 2_666 ?

_refine_diff_density_max         0.937
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.177



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_b
_database_code_depnum_ccdc_archive 'CCDC 2077862'
_audit_update_record             
;
2021-04-15 deposited with the CCDC.	2021-06-22 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            'C2 H10 B5 Ga N2 O10'
_chemical_formula_weight         345.89

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'
Ga Ga 0.2307 1.6083 '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           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

_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, z+1/2'

_cell_length_a                   6.686(5)
_cell_length_b                   8.082(6)
_cell_length_c                   10.485(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.192(18)
_cell_angle_gamma                90
_cell_volume                     562.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    422
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_F_000             344
_exptl_transmission_factor_min   0.541
_exptl_transmission_factor_max   0.746
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.500
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1483
_diffrn_reflns_av_unetI/netI     0.0947
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         3.192
_diffrn_reflns_theta_max         25.045
_diffrn_reflns_theta_full        25.045
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.505
_diffrn_reflns_point_group_measured_fraction_full 0.505
_reflns_number_total             1004
_reflns_number_gt                860
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.048
_reflns_Friedel_fraction_max     0.047
_reflns_Friedel_fraction_full    0.047

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0619P)²+0.0525P] 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 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.03(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1004
_refine_ls_number_parameters     183
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1299
_refine_ls_wR_factor_gt          0.1212
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_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
B5 B 1.086(2) 0.311(2) 0.3599(14) 0.019(3) Uani 1 1 d . . . . .
Ga Ga 0.95794(11) 0.80483(17) 0.59538(10) 0.0186(4) Uani 1 1 d . . . . .
O8 O 0.2336(13) 0.2048(12) 0.1056(8) 0.017(2) Uani 1 1 d . . . . .
O10 O 0.9190(13) 0.2812(12) 0.2520(8) 0.018(2) Uani 1 1 d . . . . .
O6 O 0.8789(14) 0.0175(12) 0.5781(10) 0.029(2) Uani 1 1 d . . . . .
O2 O 1.0501(13) 0.4743(14) 0.4174(9) 0.029(3) Uani 1 1 d . . . . .
O7 O 0.5556(13) 0.2521(12) 0.2008(9) 0.021(2) Uani 1 1 d . . . . .
N1 N 0.453(2) 0.1142(12) 0.5761(14) 0.019(3) Uani 1 1 d . . . . .
H1E H 0.478023 0.012018 0.605410 0.029 Uiso 1 1 calc R U . . .
H1D H 0.535091 0.138693 0.518451 0.029 Uiso 1 1 calc R U . . .
H1C H 0.325444 0.120582 0.539460 0.029 Uiso 1 1 calc R U . . .
O1 O 0.8293(14) 0.6913(12) 0.4626(10) 0.025(2) Uani 1 1 d . . . . .
O3 O 0.6985(13) 0.4587(12) 0.3491(9) 0.022(2) Uani 1 1 d . . . . .
O5 O 1.0772(13) 0.1762(13) 0.4525(10) 0.029(3) Uani 1 1 d . . . . .
B4 B 0.355(2) 0.258(2) 0.2112(15) 0.017(3) Uani 1 1 d . U . . .
N2 N 0.3978(18) 0.3190(16) 0.8909(12) 0.027(3) Uani 1 1 d . . . . .
H2E H 0.386804 0.421609 0.859963 0.041 Uiso 1 1 calc R U . . .
H2D H 0.522238 0.302984 0.930017 0.041 Uiso 1 1 calc R U . . .
H2C H 0.309835 0.304445 0.947013 0.041 Uiso 1 1 calc R U . . .
B1 B 0.864(2) 0.540(2) 0.4126(15) 0.023(4) Uani 1 1 d . U . . .
B3 B 0.892(2) 0.1191(19) 0.4814(15) 0.016(3) Uani 1 1 d . U . . .
B2 B 0.713(2) 0.295(2) 0.3049(15) 0.019(3) Uani 1 1 d . . . . .
C2 C 0.485(3) 0.234(2) 0.6853(16) 0.036(4) Uani 1 1 d . . . . .
H2A H 0.625151 0.228717 0.723015 0.043 Uiso 1 1 calc R U . . .
H2B H 0.459128 0.345001 0.652486 0.043 Uiso 1 1 calc R U . . .
O9 O 0.2825(13) 0.3139(12) 0.3188(9) 0.022(2) Uani 1 1 d . . . . .
O4 O 0.7189(14) 0.1691(13) 0.4082(10) 0.030(3) Uani 1 1 d . . . . .
C1 C 0.356(3) 0.201(2) 0.7854(15) 0.043(5) Uani 1 1 d . . . . .
H1A H 0.215402 0.209403 0.749068 0.051 Uiso 1 1 calc R U . . .
H1B H 0.379375 0.089216 0.817779 0.051 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
B5 O9 1.432(17) 1_655 ?
B5 O5 1.47(2) . ?
B5 O2 1.48(2) . ?
B5 O10 1.507(16) . ?
Ga O1 1.795(10) . ?
Ga O6 1.801(10) 1_565 ?
Ga O10 1.832(9) 2_565 ?
Ga O8 1.834(9) 2_665 ?
O8 B4 1.358(17) . ?
O10 B2 1.550(17) . ?
O6 B3 1.316(19) . ?
O2 B1 1.348(18) . ?
O7 B4 1.363(18) . ?
O7 B2 1.460(17) . ?
N1 C2 1.493(19) . ?
N1 H1E 0.8900 . ?
N1 H1D 0.8900 . ?
N1 H1C 0.8900 . ?
O1 B1 1.359(19) . ?
O3 B1 1.39(2) . ?
O3 B2 1.41(2) . ?
O5 B3 1.390(18) . ?
B4 O9 1.358(18) . ?
N2 C1 1.46(2) . ?
N2 H2E 0.8900 . ?
N2 H2D 0.8900 . ?
N2 H2C 0.8900 . ?
B3 O4 1.367(18) . ?
B2 O4 1.482(19) . ?
C2 C1 1.47(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?

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
O9 B5 O5 108.9(12) 1_655 . ?
O9 B5 O2 108.1(12) 1_655 . ?
O5 B5 O2 111.7(11) . . ?
O9 B5 O10 113.5(11) 1_655 . ?
O5 B5 O10 106.8(12) . . ?
O2 B5 O10 107.8(12) . . ?
O1 Ga O6 107.7(4) . 1_565 ?
O1 Ga O10 113.2(4) . 2_565 ?
O6 Ga O10 112.3(5) 1_565 2_565 ?
O1 Ga O8 113.8(4) . 2_665 ?
O6 Ga O8 109.1(4) 1_565 2_665 ?
O10 Ga O8 100.7(4) 2_565 2_665 ?
B4 O8 Ga 123.6(9) . 2_464 ?
B5 O10 B2 109.1(10) . . ?
B5 O10 Ga 124.0(8) . 2_564 ?
B2 O10 Ga 125.4(8) . 2_564 ?
B3 O6 Ga 128.8(10) . 1_545 ?
B1 O2 B5 122.3(12) . . ?
B4 O7 B2 124.0(11) . . ?
C2 N1 H1E 109.5 . . ?
C2 N1 H1D 109.5 . . ?
H1E N1 H1D 109.5 . . ?
C2 N1 H1C 109.5 . . ?
H1E N1 H1C 109.5 . . ?
H1D N1 H1C 109.5 . . ?
B1 O1 Ga 132.0(9) . . ?
B1 O3 B2 121.3(12) . . ?
B3 O5 B5 120.1(11) . . ?
O8 B4 O9 123.1(13) . . ?
O8 B4 O7 114.6(13) . . ?
O9 B4 O7 122.3(13) . . ?
C1 N2 H2E 109.5 . . ?
C1 N2 H2D 109.5 . . ?
H2E N2 H2D 109.5 . . ?
C1 N2 H2C 109.5 . . ?
H2E N2 H2C 109.5 . . ?
H2D N2 H2C 109.5 . . ?
O2 B1 O1 123.0(15) . . ?
O2 B1 O3 120.4(14) . . ?
O1 B1 O3 116.5(13) . . ?
O6 B3 O4 119.0(14) . . ?
O6 B3 O5 121.4(14) . . ?
O4 B3 O5 119.6(13) . . ?
O3 B2 O7 113.2(12) . . ?
O3 B2 O4 113.5(12) . . ?
O7 B2 O4 109.5(12) . . ?
O3 B2 O10 106.6(12) . . ?
O7 B2 O10 107.8(11) . . ?
O4 B2 O10 105.7(11) . . ?
C1 C2 N1 112.8(14) . . ?
C1 C2 H2A 109.0 . . ?
N1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
N1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
B4 O9 B5 132.7(11) . 1_455 ?
B3 O4 B2 123.7(12) . . ?
N2 C1 C2 110.4(14) . . ?
N2 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N2 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?

_refine_diff_density_max         0.782
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.148



