# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_11111
_database_code_depnum_ccdc_archive 'CCDC 1844876'
_audit_update_record             
;
2018-06-23 deposited with the CCDC.
2018-07-01 downloaded from the CCDC.
;
_audit_creation_date             2018-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(B6 Ba2 Li2 O18 Zn6)'
_chemical_formula_sum            'B3 Ba Li O9 Zn3'
_chemical_formula_weight         516.82
_chemical_melting_point          ?
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'
Ba Ba -0.3244 2.2819 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   6.583(4)
_cell_length_b                   4.933(3)
_cell_length_c                   12.340(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.968(7)
_cell_angle_gamma                90
_cell_volume                     400.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1158
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.09
_shelx_estimated_absorpt_T_max   0.289
_shelx_estimated_absorpt_T_min   0.154
_exptl_absorpt_coefficient_mu    13.749
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1201 before and 0.0342 after correction. The Ratio of minimum to maximum transmission is 0.6656. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.284
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2274
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         3.095
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                841
_reflns_number_total             922
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.743
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.246
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         922
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+2.7593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0881
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{Zn2, Li1}
2. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Zn2) = Uanis(Li1)
3. Others
 Fixed Sof: Zn2(0.5) Li1(0.5)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ba1 Ba 0.000000 0.79746(11) 0.250000 0.0278(2) Uani 1 2 d S T P . .
Zn1 Zn 0.21704(9) 0.32792(12) 0.06135(5) 0.0129(2) Uani 1 1 d . . . . .
Zn2 Zn 0.50855(18) 0.1653(2) -0.12765(10) 0.0142(3) Uani 0.5 1 d . . . . .
Li1 Li 0.50855(18) 0.1653(2) -0.12765(10) 0.0142(3) Uani 0.5 1 d . . . . .
O1 O 0.2430(5) 0.1027(8) -0.0676(3) 0.0112(7) Uani 1 1 d . . . . .
O2 O 0.0541(6) -0.2830(8) -0.1207(3) 0.0148(8) Uani 1 1 d . . . . .
O3 O 0.3886(6) 0.1821(8) 0.1755(3) 0.0178(9) Uani 1 1 d . . . . .
O4 O 0.2636(6) -0.2943(8) 0.0389(3) 0.0188(9) Uani 1 1 d . . . . .
O5 O 0.500000 0.6005(12) 0.250000 0.0315(16) Uani 1 2 d S TU P . .
B1 B 0.1877(8) -0.1646(11) -0.0508(5) 0.0082(10) Uani 1 1 d . . . . .
B2 B 0.500000 0.3264(16) 0.250000 0.0126(16) Uani 1 2 d S 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
Ba1 O1 2.783(4) 4_566 ?
Ba1 O1 2.783(4) 3_565 ?
Ba1 O2 3.015(4) 4_556 ?
Ba1 O2 2.897(4) 3_565 ?
Ba1 O2 2.897(4) 4_566 ?
Ba1 O2 3.015(4) 3 ?
Ba1 O3 3.327(4) 2_565 ?
Ba1 O3 3.327(5) 1_565 ?
Ba1 O4 3.187(5) 1_565 ?
Ba1 O4 3.187(5) 2_565 ?
Zn1 O1 1.951(4) . ?
Zn1 O2 1.953(4) 3 ?
Zn1 O3 1.930(4) . ?
Zn1 O4 1.910(4) 1_565 ?
Zn2 O1 1.935(4) . ?
Zn2 O3 1.939(4) 3_655 ?
Zn2 O4 1.949(4) 3_655 ?
Zn2 O5 1.901(4) 3_665 ?
O1 B1 1.385(7) . ?
O2 B1 1.354(7) . ?
O3 B2 1.366(6) . ?
O4 B1 1.366(7) . ?
O5 B2 1.352(10) . ?
O3 B2 1.366(6) . ?

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 Ba1 O1 159.62(16) 4_566 3_565 ?
O1 Ba1 O2 49.05(11) 3_565 3_565 ?
O1 Ba1 O2 70.12(11) 3_565 3 ?
O1 Ba1 O2 49.05(11) 4_566 4_566 ?
O1 Ba1 O2 129.63(11) 4_566 3 ?
O1 Ba1 O2 111.27(11) 3_565 4_566 ?
O1 Ba1 O2 129.63(11) 3_565 4_556 ?
O1 Ba1 O2 111.27(11) 4_566 3_565 ?
O1 Ba1 O2 70.12(11) 4_566 4_556 ?
O1 Ba1 O3 96.31(11) 3_565 1_565 ?
O1 Ba1 O3 71.83(11) 3_565 2_565 ?
O1 Ba1 O3 96.31(11) 4_566 2_565 ?
O1 Ba1 O3 71.83(11) 4_566 1_565 ?
O1 Ba1 O4 71.19(11) 3_565 1_565 ?
O1 Ba1 O4 111.88(11) 4_566 1_565 ?
O1 Ba1 O4 71.19(11) 4_566 2_565 ?
O1 Ba1 O4 111.88(11) 3_565 2_565 ?
O1 Ba1 B1 24.73(12) 3_565 3_565 ?
O1 Ba1 B1 135.46(13) 3_565 4_566 ?
O1 Ba1 B1 135.46(13) 4_566 3_565 ?
O1 Ba1 B1 24.73(12) 4_566 4_566 ?
O2 Ba1 O2 178.48(8) 3_565 4_556 ?
O2 Ba1 O2 113.09(14) 4_566 4_556 ?
O2 Ba1 O2 178.48(8) 4_566 3 ?
O2 Ba1 O2 65.39(16) 3 4_556 ?
O2 Ba1 O2 113.09(14) 3_565 3 ?
O2 Ba1 O2 68.43(16) 4_566 3_565 ?
O2 Ba1 O3 57.60(10) 4_566 2_565 ?
O2 Ba1 O3 122.79(10) 3 2_565 ?
O2 Ba1 O3 122.79(10) 4_556 1_565 ?
O2 Ba1 O3 57.60(10) 3_565 1_565 ?
O2 Ba1 O3 65.95(11) 3_565 2_565 ?
O2 Ba1 O3 114.73(10) 3 1_565 ?
O2 Ba1 O3 65.95(11) 4_566 1_565 ?
O2 Ba1 O3 114.73(10) 4_556 2_565 ?
O2 Ba1 O4 74.38(11) 4_566 2_565 ?
O2 Ba1 O4 120.27(11) 4_566 1_565 ?
O2 Ba1 O4 60.60(11) 4_556 2_565 ?
O2 Ba1 O4 60.60(11) 3 1_565 ?
O2 Ba1 O4 74.38(11) 3_565 1_565 ?
O2 Ba1 O4 104.59(11) 4_556 1_565 ?
O2 Ba1 O4 104.59(11) 3 2_565 ?
O2 Ba1 O4 120.27(11) 3_565 2_565 ?
O2 Ba1 B1 24.33(13) 3_565 3_565 ?
O2 Ba1 B1 24.33(13) 4_566 4_566 ?
O2 Ba1 B1 89.85(13) 4_566 3_565 ?
O2 Ba1 B1 154.34(13) 4_556 3_565 ?
O2 Ba1 B1 89.85(13) 3_565 4_566 ?
O2 Ba1 B1 154.34(13) 3 4_566 ?
O2 Ba1 B1 91.64(13) 4_556 4_566 ?
O2 Ba1 B1 91.64(13) 3 3_565 ?
O3 Ba1 O3 110.45(14) 1_565 2_565 ?
O4 Ba1 O3 137.62(10) 1_565 2_565 ?
O4 Ba1 O3 54.79(10) 1_565 1_565 ?
O4 Ba1 O3 137.62(10) 2_565 1_565 ?
O4 Ba1 O3 54.79(10) 2_565 2_565 ?
O4 Ba1 O4 163.67(15) 1_565 2_565 ?
O1 Zn1 O2 109.55(16) . 3 ?
O3 Zn1 O1 108.98(16) . . ?
O3 Zn1 O2 102.19(18) . 3 ?
O4 Zn1 O1 114.89(18) 1_565 . ?
O4 Zn1 O2 108.35(18) 1_565 3 ?
O4 Zn1 O3 112.10(17) 1_565 . ?
O1 Zn2 O3 107.35(18) . 3_655 ?
O1 Zn2 O4 121.92(19) . 3_655 ?
O3 Zn2 O4 100.98(18) 3_655 3_655 ?
O5 Zn2 O1 112.71(13) 3_665 . ?
O5 Zn2 O3 107.51(19) 3_665 3_655 ?
O5 Zn2 O4 105.07(17) 3_665 3_655 ?
Zn1 O1 Ba1 120.13(16) . 3_565 ?
Zn2 O1 Ba1 99.97(15) . 3_565 ?
Zn2 O1 Zn1 108.28(18) . . ?
B1 O1 Ba1 98.1(3) . 3_565 ?
B1 O1 Zn1 113.1(3) . . ?
B1 O1 Zn2 116.8(3) . . ?
Ba1 O2 Ba1 113.09(14) 3_565 3 ?
Zn1 O2 Ba1 90.14(14) 3 3 ?
Zn1 O2 Ba1 101.28(15) 3 3_565 ?
B1 O2 Ba1 93.8(3) . 3_565 ?
B1 O2 Ba1 140.3(3) . 3 ?
B1 O2 Zn1 113.4(4) . 3 ?
Zn1 O3 Ba1 88.34(14) . 1_545 ?
Zn1 O3 Zn2 108.1(2) . 3_655 ?
Zn2 O3 Ba1 81.61(14) 3_655 1_545 ?
B2 O3 Ba1 121.2(3) . 1_545 ?
B2 O3 Zn1 126.7(4) . . ?
B2 O3 Zn2 118.6(3) . 3_655 ?
Zn1 O4 Ba1 85.94(15) 1_545 1_545 ?
Zn1 O4 Zn2 111.2(2) 1_545 3_655 ?
Zn2 O4 Ba1 85.35(16) 3_655 1_545 ?
B1 O4 Ba1 113.5(3) . 1_545 ?
B1 O4 Zn1 121.1(3) . 1_545 ?
B1 O4 Zn2 124.8(3) . 3_655 ?
Zn2 O5 Zn2 105.2(3) 4_566 3_665 ?
B2 O5 Zn2 127.42(15) . 3_665 ?
B2 O5 Zn2 127.42(15) . 4_566 ?
O1 B1 Ba1 57.2(3) . 3_565 ?
O2 B1 Ba1 61.8(3) . 3_565 ?
O2 B1 O1 119.0(5) . . ?
O2 B1 O4 122.6(5) . . ?
O4 B1 Ba1 174.0(4) . 3_565 ?
O4 B1 O1 118.3(5) . . ?
O3 B2 O3 117.2(7) . 2_655 ?
O5 B2 O3 121.4(3) . 2_655 ?
O5 B2 O3 121.4(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ba1 O1 B1 O2 1.6(5) 3_565 . . . ?
Ba1 O1 B1 O4 -175.4(4) 3_565 . . . ?
Ba1 O2 B1 Ba1 134.1(5) 3 . . 3_565 ?
Ba1 O2 B1 O1 132.6(4) 3 . . . ?
Ba1 O2 B1 O1 -1.5(5) 3_565 . . . ?
Ba1 O2 B1 O4 175.4(5) 3_565 . . . ?
Ba1 O2 B1 O4 -50.5(8) 3 . . . ?
Ba1 O3 B2 O3 65.7(2) 1_545 . . 2_655 ?
Ba1 O3 B2 O5 -114.3(2) 1_545 . . . ?
Ba1 O4 B1 O1 86.2(5) 1_545 . . . ?
Ba1 O4 B1 O2 -90.7(5) 1_545 . . . ?
Zn1 O1 B1 Ba1 127.7(3) . . . 3_565 ?
Zn1 O1 B1 O2 129.4(4) . . . . ?
Zn1 O1 B1 O4 -47.7(5) . . . . ?
Zn1 O2 B1 Ba1 -104.0(3) 3 . . 3_565 ?
Zn1 O2 B1 O1 -105.6(5) 3 . . . ?
Zn1 O2 B1 O4 71.3(6) 3 . . . ?
Zn1 O3 B2 O3 179.9(4) . . . 2_655 ?
Zn1 O3 B2 O5 -0.1(4) . . . . ?
Zn1 O4 B1 O1 -173.9(3) 1_545 . . . ?
Zn1 O4 B1 O2 9.2(7) 1_545 . . . ?
Zn2 O1 B1 Ba1 -105.5(3) . . . 3_565 ?
Zn2 O1 B1 O2 -103.9(5) . . . . ?
Zn2 O1 B1 O4 79.0(5) . . . . ?
Zn2 O3 B2 O3 -32.15(19) 3_655 . . 2_655 ?
Zn2 O3 B2 O5 147.85(18) 3_655 . . . ?
Zn2 O4 B1 O1 -15.0(7) 3_655 . . . ?
Zn2 O4 B1 O2 168.0(4) 3_655 . . . ?
Zn2 O5 B2 O3 143.2(2) 3_665 . . 2_655 ?
Zn2 O5 B2 O3 -36.8(2) 4_566 . . 2_655 ?
Zn2 O5 B2 O3 -36.8(2) 3_665 . . . ?
Zn2 O5 B2 O3 143.2(2) 4_566 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
