# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_exp_62813_autored
_database_code_depnum_ccdc_archive 'CCDC 2178622'
loop_
_audit_author_name
_audit_author_address
'Zhi Fang'
;Fujian Institute of Research on the Structure of Matter,CAS
China
;
_audit_update_record             
;
2022-06-13 deposited with the CCDC.	2022-08-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT088_exp_62813_autored   
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.61 Note
RESPONSE: This alert should be asribed to the large amount of split atoms in the structure.
;
# Added during the CSD deposition process: Monday 13 June 2022 07:56 AM
# end Validation Reply Form

_audit_creation_date             2022-06-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Na6 Ca2 Zn4 B6 O18)'
_chemical_formula_sum            'Na3 Ca Zn2 B3 O9'
_chemical_formula_weight         416.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         Na3CaZn2B3O9
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 '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'
Zn Zn 0.2839 1.4301 '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'
O O 0.0106 0.0060 '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      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   4.9465(2)
_cell_length_b                   4.9465(2)
_cell_length_c                   20.4073(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     432.43(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    460
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.5570
_cell_measurement_theta_min      4.7370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.323
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99330
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 0 3 0.0523
-2 -1 -26 0.0399
5 0 16 0.0362
3 0 23 0.0323
0 0 -29 0.0207
3 -1 27 0.0266
1 3 -24 0.0274
5 -6 14 0.0380
2 4 12 0.0478
3 -4 -22 0.0333
1 -5 -21 0.0557
4 -2 24 0.0258
6 -2 15 0.0339
-4 2 -24 0.0419
-6 2 16 0.0290
5 -4 18 0.0313
0 2 -27 0.0255
5 -7 6 0.0449
6 -6 0 0.0390
1 4 -19 0.0381

_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.055
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.0928 0.1534 2.5454 -0.2602 0.4813 -0.8370
-2.0421 -0.6859 -26.2849 -0.7061 0.6684 0.2338
5.2523 -0.3583 15.5598 0.6756 -0.6409 0.3644
3.4979 0.2749 22.9560 0.7259 -0.6877 0.0090
0.3228 0.3562 -28.6303 -0.7106 0.3370 0.6176
2.5704 -1.3547 26.7431 0.8781 -0.4175 -0.2338
1.1540 2.5598 -24.1128 -0.7012 -0.1318 0.7007
5.0367 -5.5385 13.7344 0.9588 0.1781 0.2212
2.4937 3.7823 12.1860 0.1799 -0.9644 0.1937
3.4958 -3.9849 -22.4956 -0.1127 0.6132 0.7818
0.8374 -4.5492 -20.7077 -0.1682 0.9075 0.3848
3.9397 -1.7921 23.7278 0.9029 -0.4298 -0.0092
5.9773 -2.3756 14.5423 0.8199 -0.3894 0.4198
-3.9397 1.7921 -23.7278 -0.9029 0.4298 0.0092
-5.6457 1.7658 16.1214 -0.0091 0.0023 -1.0000
5.1679 -4.0013 18.0973 0.9722 -0.1268 0.1970
-0.1521 2.0393 -27.1946 -0.8099 0.1070 0.5768
5.0152 -6.5351 5.5775 0.8224 0.4481 0.3504
6.0072 -6.0675 -0.4762 0.6939 0.3787 0.6124
0.7593 4.0122 -19.4897 -0.7029 -0.3812 0.6006

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            873
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.192
_diffrn_reflns_theta_min         3.994
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  13.00   1.00   27.58    --   22.82 -99.00-150.00   32
  2  ω      0.00  82.00   1.00   27.58    --   22.82  38.00 120.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0513323000
_diffrn_orient_matrix_UB_12      -0.0654742000
_diffrn_orient_matrix_UB_13      0.0245841000
_diffrn_orient_matrix_UB_21      -0.0888662000
_diffrn_orient_matrix_UB_22      -0.1492558000
_diffrn_orient_matrix_UB_23      -0.0146301000
_diffrn_orient_matrix_UB_31      0.1298677000
_diffrn_orient_matrix_UB_32      0.0291949000
_diffrn_orient_matrix_UB_33      -0.0197451000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                316
_reflns_number_total             373
_reflns_odcompleteness_completeness 99.19
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         373
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.148
_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)+(0.0575P)²+1.6369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1144
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(B2) \\sim Ueq, Uanis(Na1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
2. Others
 Fixed Sof: Na1(0.16667) B2(0.16667) O2(0.33333) O3(0.16667)
;
_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
Na1 Na 0.3836(10) 0.6164(10) 0.250000 0.018(3) Uani 0.3333 2 d S TU P . .
Na2 Na 1.000000 1.000000 0.33680(19) 0.0229(9) Uani 1 3 d S T P . .
Ca1 Ca 1.000000 1.000000 0.500000 0.0093(5) Uani 1 6 d S T P . .
Zn1 Zn 0.666667 0.333333 0.39770(5) 0.0110(4) Uani 1 3 d S T P . .
B1 B 0.333333 0.666667 0.4235(5) 0.0106(17) Uani 1 3 d S T P . .
B2 B 0.607(6) 0.303(3) 0.250000 0.009(7) Uani 0.3333 2 d S TU P . .
O1 O 0.6168(8) 0.6791(9) 0.4243(2) 0.0184(8) Uani 1 1 d . . . . .
O2 O 0.598(6) 0.208(3) 0.3065(6) 0.038(4) Uani 0.3333 1 d . . . . .
O3 O 0.682(8) 1.004(8) 0.2506(13) 0.039(7) Uani 0.1667 1 d . 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
Na1 O2 2.212(15) 6 ?
Na1 O2 2.212(15) 3_665 ?
Na1 O3 2.09(4) 2_665 ?
Na1 O3 2.09(4) 5 ?
Na2 O1 2.508(5) . ?
Na2 O1 2.508(5) 2_765 ?
Na2 O1 2.508(5) 3_675 ?
Na2 O2 2.67(3) 3_665 ?
Na2 O2 2.67(3) 2_665 ?
Na2 O2 2.67(3) 1_665 ?
Na2 O3 2.38(3) 5_655 ?
Na2 O3 2.37(3) 3_675 ?
Na2 O3 2.37(3) 2_765 ?
Na2 O3 2.38(3) 6_565 ?
Na2 O3 2.38(3) 4_775 ?
Na2 O3 2.37(3) . ?
Ca1 O1 2.343(4) . ?
Ca1 O1 2.343(4) 2_765 ?
Ca1 O1 2.343(4) 8_566 ?
Ca1 O1 2.343(4) 3_675 ?
Ca1 O1 2.343(4) 7_776 ?
Ca1 O1 2.343(4) 9_656 ?
Zn1 O1 1.924(4) 2_655 ?
Zn1 O1 1.924(4) 3_665 ?
Zn1 O1 1.924(4) . ?
Zn1 O2 1.937(12) 2_655 ?
Zn1 O2 1.937(12) . ?
Zn1 O2 1.937(12) 3_665 ?
B1 O1 1.373(3) . ?
B1 O1 1.373(4) 3_565 ?
B1 O1 1.373(3) 2_665 ?
B2 O2 1.40(2) 2_655 ?
B2 O2 1.40(2) 4_665 ?
B2 O3 1.45(4) 3_565 ?
B2 O3 1.45(4) 5_545 ?

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
O2 Na1 O2 62.9(7) 3_665 6 ?
O3 Na1 O2 142.1(10) 2_665 3_665 ?
O3 Na1 O2 99.8(13) . 3_665 ?
O3 Na1 O2 141.7(10) 5 3_665 ?
O3 Na1 O2 101.8(13) 4_665 3_665 ?
O3 Na1 O2 142.1(10) 5 6 ?
O3 Na1 O2 99.8(13) 4_665 6 ?
O3 Na1 O2 141.7(10) 2_665 6 ?
O3 Na1 O2 101.8(13) . 6 ?
O3 Na1 O3 61(2) 6_565 . ?
O3 Na1 O3 161(2) 3_565 5 ?
O3 Na1 O3 100.0(5) 4_665 5 ?
O3 Na1 O3 161(2) 6_565 2_665 ?
O3 Na1 O3 83(3) 6_565 3_565 ?
O3 Na1 O3 144.0(8) 3_565 . ?
O3 Na1 O3 144.0(8) 6_565 4_665 ?
O3 Na1 O3 155(2) 4_665 . ?
O3 Na1 O3 100.0(5) . 2_665 ?
O3 Na1 O3 116.0(5) 6_565 5 ?
O3 Na1 O3 116.0(5) 3_565 2_665 ?
O3 Na1 O3 61(2) 3_565 4_665 ?
O1 Na2 O1 74.93(17) 3_675 2_765 ?
O1 Na2 O1 74.93(17) 3_675 . ?
O1 Na2 O1 74.93(17) 2_765 . ?
O1 Na2 O2 138.5(4) 2_765 2_665 ?
O1 Na2 O2 100.4(3) . 2_665 ?
O1 Na2 O2 138.5(4) 3_675 3_665 ?
O1 Na2 O2 138.5(4) . 1_665 ?
O1 Na2 O2 100.4(3) 3_675 1_665 ?
O1 Na2 O2 100.4(3) 2_765 3_665 ?
O1 Na2 O2 64.2(3) 3_675 2_665 ?
O1 Na2 O2 64.2(3) . 3_665 ?
O1 Na2 O2 64.2(4) 2_765 1_665 ?
O2 Na2 O2 114.8(2) 1_665 2_665 ?
O2 Na2 O2 114.8(2) 3_665 1_665 ?
O2 Na2 O2 114.8(2) 3_665 2_665 ?
O3 Na2 O1 103.9(8) 3_675 3_675 ?
O3 Na2 O1 110.8(8) 3_675 2_765 ?
O3 Na2 O1 94.2(8) 6_565 . ?
O3 Na2 O1 103.9(8) 2_765 2_765 ?
O3 Na2 O1 173.8(8) 3_675 . ?
O3 Na2 O1 134.2(8) 5_655 3_675 ?
O3 Na2 O1 145.9(8) 6_565 3_675 ?
O3 Na2 O1 110.8(8) 2_765 . ?
O3 Na2 O1 134.2(8) 6_565 2_765 ?
O3 Na2 O1 173.8(8) . 2_765 ?
O3 Na2 O1 94.2(7) 5_655 2_765 ?
O3 Na2 O1 145.9(8) 5_655 . ?
O3 Na2 O1 173.8(8) 2_765 3_675 ?
O3 Na2 O1 94.2(7) 4_775 3_675 ?
O3 Na2 O1 134.2(8) 4_775 . ?
O3 Na2 O1 110.8(8) . 3_675 ?
O3 Na2 O1 103.9(8) . . ?
O3 Na2 O1 145.9(9) 4_775 2_765 ?
O3 Na2 O2 73.8(9) . 3_665 ?
O3 Na2 O2 73.8(9) 2_765 1_665 ?
O3 Na2 O2 108.5(9) 6_565 1_665 ?
O3 Na2 O2 115.9(8) . 1_665 ?
O3 Na2 O2 86.9(9) 4_775 1_665 ?
O3 Na2 O2 108.5(8) 5_655 2_665 ?
O3 Na2 O2 115.9(8) 3_675 3_665 ?
O3 Na2 O2 86.9(9) 5_655 3_665 ?
O3 Na2 O2 115.9(8) 2_765 2_665 ?
O3 Na2 O2 108.5(9) 4_775 3_665 ?
O3 Na2 O2 86.9(9) 6_565 2_665 ?
O3 Na2 O3 83.5(12) 2_765 4_775 ?
O3 Na2 O3 70.8(11) 3_675 . ?
O3 Na2 O3 70.2(12) 5_655 4_775 ?
O3 Na2 O3 70.8(11) 2_765 3_675 ?
O3 Na2 O3 70.8(11) 2_765 . ?
O3 Na2 O3 83.5(12) 3_675 6_565 ?
O3 Na2 O3 83.5(12) . 5_655 ?
O1 Ca1 O1 81.24(15) . 2_765 ?
O1 Ca1 O1 81.24(15) 7_776 9_656 ?
O1 Ca1 O1 98.76(15) 2_765 9_656 ?
O1 Ca1 O1 98.76(15) 7_776 3_675 ?
O1 Ca1 O1 81.24(15) 8_566 9_656 ?
O1 Ca1 O1 180.00(15) . 7_776 ?
O1 Ca1 O1 98.76(15) 8_566 3_675 ?
O1 Ca1 O1 81.24(15) 2_765 3_675 ?
O1 Ca1 O1 180.0 9_656 3_675 ?
O1 Ca1 O1 180.0 8_566 2_765 ?
O1 Ca1 O1 98.76(15) . 8_566 ?
O1 Ca1 O1 81.24(15) . 3_675 ?
O1 Ca1 O1 81.24(15) 7_776 8_566 ?
O1 Ca1 O1 98.76(15) . 9_656 ?
O1 Ca1 O1 98.76(15) 7_776 2_765 ?
O1 Zn1 O1 112.38(11) 2_655 . ?
O1 Zn1 O1 112.38(11) 3_665 2_655 ?
O1 Zn1 O1 112.38(11) 3_665 . ?
O1 Zn1 O2 108.5(9) . 2_655 ?
O1 Zn1 O2 91.1(5) 2_655 . ?
O1 Zn1 O2 91.1(5) 3_665 2_655 ?
O1 Zn1 O2 91.1(5) . 3_665 ?
O1 Zn1 O2 118.4(7) . . ?
O1 Zn1 O2 118.4(7) 3_665 3_665 ?
O1 Zn1 O2 108.5(9) 2_655 3_665 ?
O1 Zn1 O2 108.5(9) 3_665 . ?
O1 Zn1 O2 118.4(7) 2_655 2_655 ?
O1 B1 O1 119.99(2) 2_665 . ?
O1 B1 O1 119.99(2) 3_565 . ?
O1 B1 O1 119.99(2) 2_665 3_565 ?
O2 B2 O2 111(2) 2_655 4_665 ?
O2 B2 O3 111.7(12) . 6_565 ?
O2 B2 O3 118.9(15) 2_655 3_565 ?
O2 B2 O3 118.3(15) 2_655 5_545 ?
O2 B2 O3 118.3(15) 4_665 3_565 ?
O2 B2 O3 111.7(12) 6 1_545 ?
O2 B2 O3 111.7(12) 3_665 1_545 ?
O2 B2 O3 118.9(15) 4_665 5_545 ?
Ca1 O1 Na2 86.64(13) . . ?
Zn1 O1 Na2 88.26(15) . . ?
Zn1 O1 Ca1 111.61(16) . . ?
B1 O1 Na2 116.9(4) . . ?
B1 O1 Ca1 120.0(4) . . ?
B1 O1 Zn1 122.6(3) . . ?
Na1 O2 Na1 10.4(3) 2_655 3 ?
Na1 O2 Na2 80.0(7) 2_655 1_545 ?
Na1 O2 Na2 81.3(7) 2_655 1_445 ?
Na2 O2 Na1 71.5(5) 1_445 3 ?
Na2 O2 Na1 84.9(6) 1_545 3 ?
Na2 O2 Na2 132.7(5) 1_445 1_545 ?
Zn1 O2 Na1 137.5(7) . 2_655 ?
Zn1 O2 Na1 130.4(6) . 3 ?
Zn1 O2 Na2 81.9(8) . 1_545 ?
Zn1 O2 Na2 83.4(8) . 1_445 ?
B2 O2 Na1 86.6(8) 2_655 3 ?
B2 O2 Na1 100.2(10) 3_665 3 ?
B2 O2 Na1 93.1(10) 3_665 2_655 ?
B2 O2 Na1 78.4(8) . 2_655 ?
B2 O2 Na1 78.2(8) 2_655 2_655 ?
B2 O2 Na1 84.1(10) . 3 ?
B2 O2 Na2 110.6(15) 3_665 1_545 ?
B2 O2 Na2 113.5(15) 3_665 1_445 ?
B2 O2 Na2 120.5(18) 2_655 1_445 ?
B2 O2 Na2 97.4(19) 2_655 1_545 ?
B2 O2 Na2 117.4(18) . 1_545 ?
B2 O2 Na2 101(2) . 1_445 ?
B2 O2 Zn1 142.4(12) 2_655 . ?
B2 O2 Zn1 129.2(12) 3_665 . ?
B2 O2 Zn1 143.6(12) . . ?
B2 O2 B2 21(2) . 2_655 ?
B2 O2 B2 18.1(17) . 3_665 ?
B2 O2 B2 18.2(17) 2_655 3_665 ?
Na1 O3 Na1 24.0(8) 2_665 . ?
Na1 O3 Na1 20.0(5) . 3_565 ?
Na1 O3 Na1 4.0(5) 2_665 3_565 ?
Na1 O3 Na2 116.3(17) 2_665 . ?
Na1 O3 Na2 113.8(13) 3_565 . ?
Na1 O3 Na2 101.4(14) . . ?
Na1 O3 B2 111(2) 2_665 2_665 ?
Na1 O3 B2 111(2) 2_665 3_675 ?
Na1 O3 B2 134.5(19) . 3_675 ?
Na1 O3 B2 98(2) 2_665 1_565 ?
B2 O3 Na1 115.2(19) 2_665 3_565 ?
B2 O3 Na1 114.6(16) 3_675 3_565 ?
B2 O3 Na1 122(2) 1_565 . ?
B2 O3 Na1 101.7(17) 1_565 3_565 ?
B2 O3 Na1 135(2) 2_665 . ?
B2 O3 Na2 116.7(16) 1_565 . ?
B2 O3 Na2 108.7(17) 2_665 . ?
B2 O3 Na2 109.0(14) 3_675 . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.100
_oxdiff_exptl_absorpt_empirical_full_min 0.904
####################################################################### 
# 
# 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_exp_63472_autored
_database_code_depnum_ccdc_archive 'CCDC 2178623'
loop_
_audit_author_name
_audit_author_address
'Zhi Fang'
;Fujian Institute of Research on the Structure of Matter,CAS
China
;
_audit_update_record             
;
2022-06-13 deposited with the CCDC.	2022-08-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT088_exp_63472_autored   
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.22 Note
RESPONSE: This alert should be asribed to the large amount of split atoms in the structure.
;
# Added during the CSD deposition process: Monday 13 June 2022 07:56 AM
# end Validation Reply Form

_audit_creation_date             2022-06-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(B6 Mg2 Na6 O18 Zn4)'
_chemical_formula_sum            'B3 Mg Na3 O9 Zn2'
_chemical_formula_weight         400.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         Na3MgZn2B3O9
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'
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'

_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      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   4.8680(2)
_cell_length_b                   4.8680(2)
_cell_length_c                   19.5519(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     401.26(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    812
_cell_measurement_temperature    292.77(10)
_cell_measurement_theta_max      29.2400
_cell_measurement_theta_min      4.1660
_shelx_estimated_absorpt_T_max   0.788
_shelx_estimated_absorpt_T_min   0.094
_exptl_absorpt_coefficient_mu    6.253
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.179
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    3.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             384
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 28 0.0197
0 0 -28 0.0197
5 -7 -1 0.1360
-5 7 1 0.1360
1 -6 0 0.1489
-1 6 0 0.0700

_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.2074 -0.4563 27.5050 0.5500 -0.1331 -0.8245
-0.2074 0.4563 -27.5050 -0.5500 0.1331 0.8245
4.8329 -6.6277 -1.1929 0.8126 -0.1934 0.5498
-4.8329 6.6277 1.1929 -0.8126 0.1934 -0.5498
0.7835 -6.2973 0.3115 0.8117 0.4423 0.3815
-0.7835 6.2973 -0.3115 -0.8117 -0.4423 -0.3815

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            1769
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.470
_diffrn_reflns_theta_min         4.169
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.77(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00 102.00   1.00    2.04    --   22.82 178.00-150.00   67
  2  ω    -44.00  99.00   1.00    2.04    --   22.82  19.00  60.00  143
  3  ω    -50.00  -9.00   1.00    2.04    --   22.82 -41.00 -93.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0035958000
_diffrn_orient_matrix_UB_12      -0.1284531000
_diffrn_orient_matrix_UB_13      0.0178933000
_diffrn_orient_matrix_UB_21      -0.1663166000
_diffrn_orient_matrix_UB_22      -0.0911866000
_diffrn_orient_matrix_UB_23      -0.0050981000
_diffrn_orient_matrix_UB_31      0.0251667000
_diffrn_orient_matrix_UB_32      -0.0589932000
_diffrn_orient_matrix_UB_33      -0.0311439000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                305
_reflns_number_total             354
_reflns_odcompleteness_completeness 99.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.839
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.214
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         354
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.114
_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)+(0.0741P)²+0.5225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1193
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O3_$1-B2
 1.38 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(B2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
3. Others
 Fixed Sof: Na1(0.16667) B2(0.16667) O2(0.33333) O3(0.16667)
;
_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
Na1 Na 0.3848(17) 0.6152(17) 0.250000 0.060(6) Uani 0.3333 2 d S T P . .
Na2 Na 1.000000 1.000000 0.34133(16) 0.0283(9) Uani 1 3 d S T P . .
Mg1 Mg 1.000000 1.000000 0.500000 0.0029(6) Uani 1 6 d S T P . .
Zn1 Zn 0.666667 0.333333 0.40767(4) 0.0125(4) Uani 1 3 d S T P . .
B1 B 0.333333 0.666667 0.4332(5) 0.0145(17) Uani 1 3 d S T P . .
B2 B 0.587(5) 0.294(2) 0.250000 0.022(6) Uani 0.3333 2 d DS TU P . .
O1 O 0.6323(7) 0.7016(7) 0.43321(15) 0.0143(7) Uani 1 1 d . . . . .
O2 O 0.609(6) 0.219(2) 0.3089(5) 0.032(3) Uani 0.3333 1 d . . . . .
O3 O 0.657(5) 0.978(5) 0.2515(9) 0.025(5) Uani 0.1667 1 d D 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
Na1 O2 2.218(15) 3_665 ?
Na1 O2 2.218(15) 6 ?
Na2 O1 2.437(4) . ?
Na2 O1 2.437(4) 2_765 ?
Na2 O1 2.437(4) 3_675 ?
Na2 O2 2.68(3) 3_665 ?
Na2 O2 2.68(3) 1_665 ?
Na2 O2 2.68(3) 2_665 ?
Na2 O3 2.431(18) 5_655 ?
Na2 O3 2.386(18) 2_765 ?
Na2 O3 2.386(18) . ?
Na2 O3 2.431(18) 6_565 ?
Na2 O3 2.431(18) 4_775 ?
Na2 O3 2.386(18) 3_675 ?
Mg1 O1 2.102(3) 8_566 ?
Mg1 O1 2.102(3) . ?
Mg1 O1 2.102(3) 7_776 ?
Mg1 O1 2.102(3) 9_656 ?
Mg1 O1 2.102(3) 2_765 ?
Mg1 O1 2.102(3) 3_675 ?
Zn1 O1 1.947(3) 2_655 ?
Zn1 O1 1.947(3) 3_665 ?
Zn1 O1 1.947(3) . ?
Zn1 O2 1.990(9) . ?
Zn1 O2 1.990(9) 3_665 ?
Zn1 O2 1.990(9) 2_655 ?
B1 O1 1.378(3) . ?
B1 O1 1.378(3) 3_565 ?
B1 O1 1.378(3) 2_665 ?
B2 O2 1.411(15) 2_655 ?
B2 O2 1.411(15) 4_665 ?
B2 O3 1.435(18) 5_545 ?
B2 O3 1.435(18) 3_565 ?

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
O2 Na1 O2 62.6(6) 6 3_665 ?
O3 Na1 O2 50.5(12) 3_565 3_665 ?
O3 Na1 O2 141.7(7) 5 6 ?
O3 Na1 O2 102.4(11) . 6 ?
O3 Na1 O2 143.2(7) 2_665 6 ?
O3 Na1 O2 52.3(12) 3_565 6 ?
O3 Na1 O2 101.1(10) 4_665 6 ?
O3 Na1 O2 141.7(7) 2_665 3_665 ?
O3 Na1 O2 102.4(10) 4_665 3_665 ?
O3 Na1 O2 143.2(7) 5 3_665 ?
O3 Na1 O2 101.1(10) . 3_665 ?
O3 Na1 O3 60.7(14) 6_565 . ?
O3 Na1 O3 98.2(7) . 2_665 ?
O3 Na1 O3 114.9(5) 3_565 2_665 ?
O3 Na1 O3 114.9(5) 6_565 5 ?
O3 Na1 O3 86(2) 6_565 3_565 ?
O3 Na1 O3 98.2(7) 4_665 5 ?
O3 Na1 O3 146.8(11) 3_565 . ?
O3 Na1 O3 146.8(11) 6_565 4_665 ?
O3 Na1 O3 152.5(16) 4_665 . ?
O3 Na1 O3 54.3(11) . 5 ?
O3 Na1 O3 158.9(16) 6_565 2_665 ?
O3 Na1 O3 158.9(16) 3_565 5 ?
O1 Na2 O1 71.65(14) 3_675 2_765 ?
O1 Na2 O1 71.65(14) 3_675 . ?
O1 Na2 O1 71.65(14) 2_765 . ?
O1 Na2 O2 138.5(3) 2_765 2_665 ?
O1 Na2 O2 99.4(2) . 2_665 ?
O1 Na2 O2 138.5(3) 3_675 3_665 ?
O1 Na2 O2 138.5(3) . 1_665 ?
O1 Na2 O2 99.4(2) 3_675 1_665 ?
O1 Na2 O2 99.4(2) 2_765 3_665 ?
O1 Na2 O2 67.1(3) 3_675 2_665 ?
O1 Na2 O2 67.1(3) . 3_665 ?
O1 Na2 O2 67.1(3) 2_765 1_665 ?
O2 Na2 O2 114.58(17) 1_665 2_665 ?
O2 Na2 O2 114.58(17) 3_665 1_665 ?
O2 Na2 O2 114.58(17) 3_665 2_665 ?
O3 Na2 O1 170.8(5) 2_765 3_675 ?
O3 Na2 O1 103.1(5) 2_765 2_765 ?
O3 Na2 O1 96.0(4) 6_565 . ?
O3 Na2 O1 170.8(5) . 2_765 ?
O3 Na2 O1 114.4(4) 2_765 . ?
O3 Na2 O1 136.6(5) 5_655 3_675 ?
O3 Na2 O1 145.1(5) 6_565 3_675 ?
O3 Na2 O1 103.1(5) . . ?
O3 Na2 O1 136.6(5) 6_565 2_765 ?
O3 Na2 O1 114.4(4) 3_675 2_765 ?
O3 Na2 O1 96.0(4) 5_655 2_765 ?
O3 Na2 O1 145.1(5) 5_655 . ?
O3 Na2 O1 114.4(4) . 3_675 ?
O3 Na2 O1 96.0(4) 4_775 3_675 ?
O3 Na2 O1 136.6(5) 4_775 . ?
O3 Na2 O1 103.1(5) 3_675 3_675 ?
O3 Na2 O1 170.8(5) 3_675 . ?
O3 Na2 O1 145.1(5) 4_775 2_765 ?
O3 Na2 O2 110.3(5) 6_565 1_665 ?
O3 Na2 O2 117.0(5) 3_675 3_665 ?
O3 Na2 O2 71.5(6) 2_765 1_665 ?
O3 Na2 O2 83.6(6) 4_775 1_665 ?
O3 Na2 O2 110.3(5) 4_775 3_665 ?
O3 Na2 O2 110.3(5) 5_655 2_665 ?
O3 Na2 O2 71.5(5) . 3_665 ?
O3 Na2 O2 117.0(5) . 1_665 ?
O3 Na2 O2 71.5(5) 3_675 2_665 ?
O3 Na2 O2 83.6(6) 5_655 3_665 ?
O3 Na2 O2 83.6(6) 6_565 2_665 ?
O3 Na2 O2 117.0(5) 2_765 2_665 ?
O3 Na2 O3 84.1(6) 3_675 6_565 ?
O3 Na2 O3 70.3(7) 6_565 5_655 ?
O3 Na2 O3 84.1(6) 2_765 4_775 ?
O3 Na2 O3 70.3(7) 6_565 4_775 ?
O3 Na2 O3 71.8(7) 2_765 3_675 ?
O3 Na2 O3 70.3(7) 5_655 4_775 ?
O3 Na2 O3 71.8(7) . 2_765 ?
O3 Na2 O3 71.8(7) . 3_675 ?
O3 Na2 O3 84.1(6) . 5_655 ?
O1 Mg1 O1 94.52(12) 7_776 3_675 ?
O1 Mg1 O1 94.52(12) . 8_566 ?
O1 Mg1 O1 94.52(12) 3_675 8_566 ?
O1 Mg1 O1 85.48(12) . 2_765 ?
O1 Mg1 O1 85.48(12) 9_656 8_566 ?
O1 Mg1 O1 85.48(12) 7_776 9_656 ?
O1 Mg1 O1 85.48(12) 3_675 2_765 ?
O1 Mg1 O1 180.0 8_566 2_765 ?
O1 Mg1 O1 180.00(16) 7_776 . ?
O1 Mg1 O1 180.0 9_656 3_675 ?
O1 Mg1 O1 94.52(12) . 9_656 ?
O1 Mg1 O1 94.52(12) 7_776 2_765 ?
O1 Mg1 O1 94.52(12) 9_656 2_765 ?
O1 Mg1 O1 85.48(12) 7_776 8_566 ?
O1 Mg1 O1 85.48(12) . 3_675 ?
O1 Zn1 O1 113.66(7) 2_655 . ?
O1 Zn1 O1 113.66(7) 3_665 2_655 ?
O1 Zn1 O1 113.66(7) 3_665 . ?
O1 Zn1 O2 92.2(4) . 3_665 ?
O1 Zn1 O2 116.2(6) 3_665 3_665 ?
O1 Zn1 O2 105.5(8) 2_655 3_665 ?
O1 Zn1 O2 116.2(6) . . ?
O1 Zn1 O2 92.2(4) 3_665 2_655 ?
O1 Zn1 O2 105.5(8) . 2_655 ?
O1 Zn1 O2 105.5(8) 3_665 . ?
O1 Zn1 O2 92.2(4) 2_655 . ?
O1 Zn1 O2 116.2(6) 2_655 2_655 ?
O1 B1 O1 120.000(4) 2_665 . ?
O1 B1 O1 120.000(4) 2_665 3_565 ?
O1 B1 O1 120.000(3) 3_565 . ?
O2 B2 O3 115.9(11) 4_665 5_545 ?
O2 B2 O3 118.0(12) 2_655 5_545 ?
O2 B2 O3 115.9(11) 2_655 3_565 ?
O2 B2 O3 118.0(12) 4_665 3_565 ?
Mg1 O1 Na2 85.88(11) . . ?
Zn1 O1 Na2 89.09(12) . . ?
Zn1 O1 Mg1 111.11(15) . . ?
B1 O1 Na2 119.3(4) . . ?
B1 O1 Mg1 124.5(3) . . ?
B1 O1 Zn1 117.3(2) . . ?
Na1 O2 Na1 10.3(4) 2_655 3 ?
Na1 O2 Na2 80.1(6) 2_655 1_545 ?
Na1 O2 Na2 80.1(6) 2_655 1_445 ?
Na2 O2 Na1 70.4(5) 1_445 3 ?
Na2 O2 Na1 84.6(5) 1_545 3 ?
Na2 O2 Na2 130.6(4) 1_445 1_545 ?
Zn1 O2 Na1 128.0(5) . 3 ?
Zn1 O2 Na1 135.3(5) . 2_655 ?
Zn1 O2 Na2 81.7(7) . 1_445 ?
Zn1 O2 Na2 81.6(7) . 1_545 ?
B2 O2 Na1 79.4(7) . 3 ?
B2 O2 Na1 74.4(6) 2_655 2_655 ?
B2 O2 Na1 100.9(8) 3_665 3 ?
B2 O2 Na1 83.1(5) 2_655 3 ?
B2 O2 Na1 74.4(6) . 2_655 ?
B2 O2 Na1 94.0(8) 3_665 2_655 ?
B2 O2 Na2 95.6(17) . 1_445 ?
B2 O2 Na2 113.0(14) 3_665 1_545 ?
B2 O2 Na2 113.2(14) 3_665 1_445 ?
B2 O2 Na2 95.4(17) 2_655 1_545 ?
B2 O2 Na2 121.7(15) 2_655 1_445 ?
B2 O2 Na2 121.5(16) . 1_545 ?
B2 O2 Zn1 130.7(9) 3_665 . ?
B2 O2 Zn1 148.1(11) . . ?
B2 O2 Zn1 147.9(11) 2_655 . ?
B2 O2 B2 24.1(14) 2_655 3_665 ?
B2 O2 B2 27.2(16) . 2_655 ?
B2 O2 B2 24.1(14) . 3_665 ?
Na1 O3 Na1 26.9(11) 2_665 . ?
Na1 O3 Na1 21.8(7) . 3_565 ?
Na1 O3 Na1 5.1(5) 2_665 3_565 ?
Na1 O3 Na2 102.0(9) . 4_775 ?
Na1 O3 Na2 115.3(8) 3_565 4_775 ?
Na1 O3 Na2 120.6(13) 2_665 . ?
Na1 O3 Na2 103.9(9) . . ?
Na1 O3 Na2 117.3(9) 3_565 . ?
Na1 O3 Na2 117.6(12) 2_665 4_775 ?
Na1 O3 B2 97.1(14) 2_665 1_565 ?
Na1 O3 B2 123.9(13) . 1_565 ?
Na1 O3 B2 115.1(14) 2_665 2_665 ?
Na2 O3 Na2 95.7(6) . 4_775 ?
B2 O3 Na1 102.1(11) 1_565 3_565 ?
B2 O3 Na1 142.0(14) 2_665 . ?
B2 O3 Na1 120.2(11) 2_665 3_565 ?
B2 O3 Na2 112.5(9) 1_565 4_775 ?
B2 O3 Na2 103.3(11) 2_665 . ?
B2 O3 Na2 114.5(9) 1_565 . ?
B2 O3 Na2 101.2(11) 2_665 4_775 ?
B2 O3 B2 18.1(11) 2_665 1_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.361
_oxdiff_exptl_absorpt_empirical_full_min 0.475
