# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1524791'
_audit_update_record             
;
2016-12-27 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_creation_date             16-10-18
_chemical_formula_sum            'Mg O8 P2 Pb2'
_chemical_formula_weight         628.630
_refine_ls_R_factor_all          0.059
_cell_length_a                   5.3030(18)
_cell_length_b                   15.601(5)
_cell_length_c                   8.489(3)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.012(4)
_cell_angle_gamma                90.000
_cell_volume                     702.3(4)
_cell_formula_units_Z            4
_symmetry_int_tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  -P_2ybc

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Pb ? 1.200
Mg ? 1.200
P ? 1.200
O ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Pb1 Pb 0.2610(1) 0.7327(0) 0.3155(1) 1.000 4 e ? d Uani 0.0122(2)
Pb2 Pb -0.2449(1) 0.4913(0) 0.3210(1) 1.000 4 e ? d Uani 0.0119(2)
Mg1 Mg 0.7779(11) 0.8631(3) 0.4761(6) 1.000 4 e ? d Uani 0.0103(11)
P1 P 0.2454(7) 0.5745(3) 0.0778(5) 1.000 4 e ? d Uani 0.0066(8)
P2 P 0.2589(8) 0.3362(3) 0.4087(5) 1.000 4 e ? d Uani 0.0080(8)
O1 O 0.672(2) 0.8195(8) 0.2659(15) 1.000 4 e ? d Uiso 0.018(3)
O2 O -0.101(2) 0.7393(8) 0.5266(15) 1.000 4 e ? d Uiso 0.018(3)
O3 O 0.465(2) 0.6361(8) 0.1203(14) 1.000 4 e ? d Uiso 0.016(3)
O4 O 0.020(2) 0.5989(8) 0.1855(14) 1.000 4 e ? d Uiso 0.015(3)
O5 O -0.153(2) 0.4000(8) 0.0911(15) 1.000 4 e ? d Uiso 0.018(3)
O6 O 0.110(2) 0.4187(8) 0.4294(14) 1.000 4 e ? d Uiso 0.016(3)
O7 O 0.306(3) 0.4810(8) 0.0979(15) 1.000 4 e ? d Uiso 0.019(3)
O8 O 0.513(3) 0.3476(9) 0.5023(15) 1.000 4 e ? d Uiso 0.023(3)


####################################################################### 
# 
# 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_118-8-fulldata_0m
_database_code_depnum_ccdc_archive 'CCDC 1566157'
_audit_update_record             
;
2017-08-02 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Pb4Zn8P8O32
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'O32 P8 Pb4 Zn8'
_chemical_formula_weight         2111.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   17.4052(8)
_cell_length_b                   10.0772(5)
_cell_length_c                   33.0378(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.0930(10)
_cell_angle_gamma                90.00
_cell_volume                     5793.6(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5826
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.59

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.111
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7552
_exptl_absorpt_coefficient_mu    30.212
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4196
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   face-indexed

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17366
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         27.59
_reflns_number_total             6672
_reflns_number_gt                4922
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0245P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000069(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6672
_refine_ls_number_parameters     470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0594
_refine_ls_wR_factor_gt          0.0538
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.250934(13) 0.69752(2) 0.124574(7) 0.01119(7) Uani 1 1 d . . .
Pb2 Pb 0.503272(13) 0.94856(2) 0.124247(7) 0.01107(7) Uani 1 1 d . . .
Pb3 Pb 0.534699(13) 0.48132(3) 0.126016(7) 0.01117(7) Uani 1 1 d . . .
Pb4 Pb 0.284936(13) 0.22763(3) 0.124575(7) 0.01155(7) Uani 1 1 d . . .
Zn1 Zn 0.05815(4) 0.78831(8) -0.03278(2) 0.00947(16) Uani 1 1 d . . .
Zn2 Zn 0.32564(4) 0.55275(8) -0.03256(2) 0.00954(16) Uani 1 1 d . . .
Zn3 Zn 0.42344(4) 1.19676(8) 0.03243(2) 0.00934(16) Uani 1 1 d . . .
Zn4 Zn 0.33388(4) 0.46525(7) 0.21681(2) 0.00954(15) Uani 1 1 d . . .
Zn5 Zn 0.37289(4) 0.98186(8) 0.21633(2) 0.00961(15) Uani 1 1 d . . .
Zn6 Zn 0.19077(4) 0.46641(8) 0.03284(2) 0.00986(16) Uani 1 1 d . . .
Zn7 Zn 0.11404(4) 0.73930(8) 0.21730(2) 0.00941(15) Uani 1 1 d . . .
Zn8 Zn 0.59123(4) 0.70588(7) 0.21578(2) 0.01018(16) Uani 1 1 d . . .
P1 P 0.41777(8) 0.71506(17) 0.19002(5) 0.0068(3) Uani 1 1 d . . .
P2 P 0.16192(8) 0.46750(16) 0.18973(5) 0.0067(3) Uani 1 1 d . . .
P3 P 0.19914(8) 0.99170(17) 0.19071(5) 0.0072(3) Uani 1 1 d . . .
P4 P 0.44498(8) 1.24798(17) 0.18973(5) 0.0069(3) Uani 1 1 d . . .
P5 P 0.60252(8) 0.71658(17) 0.06120(5) 0.0065(3) Uani 1 1 d . . .
P6 P 0.34471(8) 0.95675(17) 0.06078(5) 0.0071(3) Uani 1 1 d . . .
P7 P 0.09358(8) 0.71068(17) 0.06108(5) 0.0067(3) Uani 1 1 d . . .
P8 P 0.35126(8) 0.46530(17) 0.06110(5) 0.0072(3) Uani 1 1 d . . .
O1 O 0.1619(2) 1.0550(4) 0.22926(13) 0.0121(10) Uani 1 1 d . . .
O2 O 0.5519(2) 0.7383(5) 0.02199(12) 0.0120(10) Uani 1 1 d . . .
O3 O 0.4518(2) 1.0984(4) 0.19597(14) 0.0128(10) Uani 1 1 d . . .
O4 O 0.1994(2) 0.8400(5) 0.19570(14) 0.0137(10) Uani 1 1 d . . .
O5 O 0.5261(2) 1.3069(4) 0.18711(13) 0.0111(9) Uani 1 1 d . . .
O6 O 0.3564(2) 1.0419(5) 0.02173(13) 0.0129(10) Uani 1 1 d . . .
O7 O 0.3524(2) 0.6155(4) 0.18177(13) 0.0106(9) Uani 1 1 d . . .
O8 O 0.3042(2) 0.5032(5) 0.09770(13) 0.0167(10) Uani 1 1 d . . .
O9 O 0.4928(2) 0.6369(5) 0.19563(14) 0.0145(10) Uani 1 1 d . . .
O10 O 0.3014(2) 0.4920(5) 0.02194(12) 0.0142(10) Uani 1 1 d . . .
O11 O 0.2686(2) 0.8832(5) 0.05634(14) 0.0179(11) Uani 1 1 d . . .
O12 O 0.3661(2) 0.3158(4) 0.06463(13) 0.0136(10) Uani 1 1 d . . .
O13 O 0.1041(2) 0.7969(4) 0.02206(13) 0.0126(10) Uani 1 1 d . . .
O14 O 0.5542(3) 0.7523(5) 0.09716(13) 0.0182(11) Uani 1 1 d . . .
O15 O 0.0982(2) 0.3638(4) 0.18230(13) 0.0101(9) Uani 1 1 d . . .
O16 O 0.4268(2) 0.5400(4) 0.05714(14) 0.0142(10) Uani 1 1 d . . .
O17 O 0.4013(2) 1.3097(5) 0.22651(13) 0.0104(10) Uani 1 1 d . . .
O18 O 0.4164(2) 0.8160(5) 0.15605(14) 0.0161(11) Uani 1 1 d . . .
O19 O 0.6761(2) 0.7952(5) 0.05721(15) 0.0203(11) Uani 1 1 d . . .
O20 O 0.0181(2) 0.6340(5) 0.05641(15) 0.0183(11) Uani 1 1 d . . .
O21 O 0.2819(2) 1.0418(4) 0.18606(13) 0.0114(9) Uani 1 1 d . . .
O22 O 0.1421(2) 0.5536(4) 0.22786(14) 0.0132(10) Uani 1 1 d . . .
O23 O 0.1605(2) 0.6130(5) 0.06530(13) 0.0138(10) Uani 1 1 d . . .
O24 O 0.4110(2) 0.8588(5) 0.06517(14) 0.0166(10) Uani 1 1 d . . .
O25 O 0.6203(3) 0.5687(5) 0.06556(14) 0.0165(10) Uani 1 1 d . . .
O26 O 0.1627(2) 0.5614(5) 0.15407(14) 0.0163(11) Uani 1 1 d . . .
O27 O 0.2370(2) 0.3941(5) 0.19756(14) 0.0145(10) Uani 1 1 d . . .
O28 O 0.3507(3) 1.0490(5) 0.09735(14) 0.0179(11) Uani 1 1 d . . .
O29 O 0.0996(3) 0.8002(5) 0.09767(14) 0.0174(11) Uani 1 1 d . . .
O30 O 0.4014(2) 1.2890(5) 0.15150(13) 0.0151(10) Uani 1 1 d . . .
O31 O 0.1520(2) 1.0420(5) 0.15439(14) 0.0201(12) Uani 1 1 d . . .
O32 O 0.4031(2) 0.7966(5) 0.22978(13) 0.0107(10) Uani 1 1 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
Pb1 O26 2.290(4) . ?
Pb1 O8 2.348(5) . ?
Pb1 O23 2.631(4) . ?
Pb1 O7 2.692(4) . ?
Pb2 O18 2.287(4) . ?
Pb2 O14 2.352(4) . ?
Pb2 O15 2.649(4) 3 ?
Pb2 O24 2.662(5) . ?
Pb3 O31 2.313(5) 3_545 ?
Pb3 O29 2.350(4) 3_545 ?
Pb3 O25 2.664(4) . ?
Pb3 O5 2.683(4) 1_545 ?
Pb4 O30 2.284(4) 1_545 ?
Pb4 O28 2.324(4) 1_545 ?
Pb4 O12 2.610(4) . ?
Zn1 O24 1.911(5) 7_565 ?
Zn1 O16 1.928(4) 7_565 ?
Zn1 O13 1.969(4) . ?
Zn1 O2 1.974(4) 7_565 ?
Zn2 O25 1.900(4) 5_665 ?
Zn2 O11 1.918(4) 7_565 ?
Zn2 O10 1.956(4) . ?
Zn2 O13 1.973(4) 7_565 ?
Zn3 O12 1.899(4) 1_565 ?
Zn3 O20 1.922(4) 3 ?
Zn3 O2 1.968(4) 5_675 ?
Zn3 O6 1.976(4) . ?
Zn4 O27 1.929(4) . ?
Zn4 O7 1.937(4) . ?
Zn4 O17 1.981(4) 1_545 ?
Zn4 O1 1.998(4) 4_545 ?
Zn5 O3 1.937(4) . ?
Zn5 O21 1.953(4) . ?
Zn5 O32 1.988(5) . ?
Zn5 O22 2.002(5) 4 ?
Zn6 O23 1.906(4) . ?
Zn6 O19 1.923(5) 3_445 ?
Zn6 O6 1.968(4) 7_565 ?
Zn6 O10 1.982(4) . ?
Zn6 P8 2.9284(17) . ?
Zn7 O5 1.935(4) 3_445 ?
Zn7 O4 1.947(4) . ?
Zn7 O22 1.964(5) . ?
Zn7 O17 2.010(4) 4_545 ?
Zn8 O15 1.943(4) 3 ?
Zn8 O9 1.953(4) . ?
Zn8 O1 2.001(4) 3_545 ?
Zn8 O32 2.018(4) 2_655 ?
P1 O18 1.515(5) . ?
P1 O9 1.534(4) . ?
P1 O7 1.538(4) . ?
P1 O32 1.574(4) . ?
P2 O26 1.511(5) . ?
P2 O27 1.519(4) . ?
P2 O15 1.540(4) . ?
P2 O22 1.573(5) . ?
P3 O31 1.527(5) . ?
P3 O21 1.536(4) . ?
P3 O4 1.537(5) . ?
P3 O1 1.575(4) . ?
P4 O30 1.518(5) . ?
P4 O3 1.526(5) . ?
P4 O5 1.535(4) . ?
P4 O17 1.573(4) . ?
P5 O14 1.512(4) . ?
P5 O19 1.514(4) . ?
P5 O25 1.529(5) . ?
P5 O2 1.568(4) . ?
P6 O11 1.522(4) . ?
P6 O24 1.523(5) . ?
P6 O28 1.526(5) . ?
P6 O6 1.566(4) . ?
P7 O29 1.511(5) . ?
P7 O20 1.528(4) . ?
P7 O23 1.529(4) . ?
P7 O13 1.569(5) . ?
P8 O8 1.522(4) . ?
P8 O16 1.524(4) . ?
P8 O12 1.533(5) . ?
P8 O10 1.568(4) . ?
O1 Zn4 1.998(4) 4 ?
O1 Zn8 2.001(4) 3_455 ?
O2 Zn3 1.968(4) 5_675 ?
O2 Zn1 1.974(4) 7_565 ?
O5 Zn7 1.935(4) 3 ?
O5 Pb3 2.683(4) 1_565 ?
O6 Zn6 1.968(4) 7_565 ?
O11 Zn2 1.917(4) 7_565 ?
O12 Zn3 1.899(4) 1_545 ?
O13 Zn2 1.973(4) 7_565 ?
O15 Zn8 1.943(4) 3_445 ?
O15 Pb2 2.649(4) 3_445 ?
O16 Zn1 1.928(4) 7_565 ?
O17 Zn4 1.981(4) 1_565 ?
O17 Zn7 2.010(4) 4 ?
O19 Zn6 1.923(5) 3 ?
O20 Zn3 1.922(4) 3_445 ?
O22 Zn5 2.002(5) 4_545 ?
O24 Zn1 1.911(5) 7_565 ?
O25 Zn2 1.900(4) 5_665 ?
O28 Pb4 2.324(4) 1_565 ?
O29 Pb3 2.350(4) 3_455 ?
O30 Pb4 2.284(4) 1_565 ?
O31 Pb3 2.313(5) 3_455 ?
O32 Zn8 2.018(4) 2_655 ?

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
O26 Pb1 O8 86.24(17) . . ?
O26 Pb1 O23 74.12(15) . . ?
O8 Pb1 O23 71.57(14) . . ?
O26 Pb1 O7 87.34(14) . . ?
O8 Pb1 O7 75.56(14) . . ?
O23 Pb1 O7 142.98(14) . . ?
O18 Pb2 O14 86.61(17) . . ?
O18 Pb2 O15 83.54(14) . 3 ?
O14 Pb2 O15 76.69(15) . 3 ?
O18 Pb2 O24 75.14(15) . . ?
O14 Pb2 O24 70.24(15) . . ?
O15 Pb2 O24 141.30(14) 3 . ?
O31 Pb3 O29 86.54(17) 3_545 3_545 ?
O31 Pb3 O25 73.40(16) 3_545 . ?
O29 Pb3 O25 71.20(15) 3_545 . ?
O31 Pb3 O5 85.99(15) 3_545 1_545 ?
O29 Pb3 O5 79.94(15) 3_545 1_545 ?
O25 Pb3 O5 145.14(13) . 1_545 ?
O30 Pb4 O28 85.41(17) 1_545 1_545 ?
O30 Pb4 O12 73.39(15) 1_545 . ?
O28 Pb4 O12 72.06(15) 1_545 . ?
O24 Zn1 O16 114.9(2) 7_565 7_565 ?
O24 Zn1 O13 115.8(2) 7_565 . ?
O16 Zn1 O13 106.77(19) 7_565 . ?
O24 Zn1 O2 106.28(19) 7_565 7_565 ?
O16 Zn1 O2 109.69(18) 7_565 7_565 ?
O13 Zn1 O2 102.63(17) . 7_565 ?
O25 Zn2 O11 114.3(2) 5_665 7_565 ?
O25 Zn2 O10 116.4(2) 5_665 . ?
O11 Zn2 O10 106.52(18) 7_565 . ?
O25 Zn2 O13 106.46(19) 5_665 7_565 ?
O11 Zn2 O13 109.64(19) 7_565 7_565 ?
O10 Zn2 O13 102.86(18) . 7_565 ?
O12 Zn3 O20 115.6(2) 1_565 3 ?
O12 Zn3 O2 115.32(19) 1_565 5_675 ?
O20 Zn3 O2 106.61(18) 3 5_675 ?
O12 Zn3 O6 106.51(18) 1_565 . ?
O20 Zn3 O6 108.23(19) 3 . ?
O2 Zn3 O6 103.74(18) 5_675 . ?
O27 Zn4 O7 104.34(19) . . ?
O27 Zn4 O17 105.73(19) . 1_545 ?
O7 Zn4 O17 127.62(17) . 1_545 ?
O27 Zn4 O1 118.62(18) . 4_545 ?
O7 Zn4 O1 100.12(18) . 4_545 ?
O17 Zn4 O1 101.66(19) 1_545 4_545 ?
O3 Zn5 O21 102.02(18) . . ?
O3 Zn5 O32 117.43(17) . . ?
O21 Zn5 O32 127.86(19) . . ?
O3 Zn5 O22 101.92(18) . 4 ?
O21 Zn5 O22 103.95(18) . 4 ?
O32 Zn5 O22 99.89(18) . 4 ?
O23 Zn6 O19 114.8(2) . 3_445 ?
O23 Zn6 O6 115.67(19) . 7_565 ?
O19 Zn6 O6 106.8(2) 3_445 7_565 ?
O23 Zn6 O10 106.33(19) . . ?
O19 Zn6 O10 109.3(2) 3_445 . ?
O6 Zn6 O10 103.23(17) 7_565 . ?
O23 Zn6 P8 95.50(13) . . ?
O19 Zn6 P8 89.81(14) 3_445 . ?
O6 Zn6 P8 132.11(13) 7_565 . ?
O10 Zn6 P8 30.06(13) . . ?
O5 Zn7 O4 103.27(18) 3_445 . ?
O5 Zn7 O22 128.21(19) 3_445 . ?
O4 Zn7 O22 111.91(18) . . ?
O5 Zn7 O17 103.52(18) 3_445 4_545 ?
O4 Zn7 O17 105.70(18) . 4_545 ?
O22 Zn7 O17 102.09(19) . 4_545 ?
O15 Zn8 O9 99.27(18) 3 . ?
O15 Zn8 O1 134.80(17) 3 3_545 ?
O9 Zn8 O1 109.67(19) . 3_545 ?
O15 Zn8 O32 97.70(18) 3 2_655 ?
O9 Zn8 O32 119.50(17) . 2_655 ?
O1 Zn8 O32 97.27(19) 3_545 2_655 ?
O18 P1 O9 115.8(2) . . ?
O18 P1 O7 107.8(3) . . ?
O9 P1 O7 108.2(3) . . ?
O18 P1 O32 105.5(3) . . ?
O9 P1 O32 108.6(3) . . ?
O7 P1 O32 110.9(2) . . ?
O26 P2 O27 114.6(3) . . ?
O26 P2 O15 108.5(3) . . ?
O27 P2 O15 108.1(3) . . ?
O26 P2 O22 106.5(3) . . ?
O27 P2 O22 109.4(3) . . ?
O15 P2 O22 109.5(2) . . ?
O31 P3 O21 107.6(3) . . ?
O31 P3 O4 114.5(3) . . ?
O21 P3 O4 109.7(2) . . ?
O31 P3 O1 106.1(3) . . ?
O21 P3 O1 110.4(3) . . ?
O4 P3 O1 108.4(2) . . ?
O30 P4 O3 114.7(3) . . ?
O30 P4 O5 107.0(3) . . ?
O3 P4 O5 108.7(2) . . ?
O30 P4 O17 107.1(3) . . ?
O3 P4 O17 108.9(2) . . ?
O5 P4 O17 110.4(2) . . ?
O14 P5 O19 115.3(3) . . ?
O14 P5 O25 105.8(3) . . ?
O19 P5 O25 110.4(3) . . ?
O14 P5 O2 107.7(2) . . ?
O19 P5 O2 108.5(3) . . ?
O25 P5 O2 108.9(3) . . ?
O11 P6 O24 110.5(3) . . ?
O11 P6 O28 114.8(3) . . ?
O24 P6 O28 106.2(3) . . ?
O11 P6 O6 108.3(3) . . ?
O24 P6 O6 108.9(3) . . ?
O28 P6 O6 108.1(3) . . ?
O29 P7 O20 115.4(3) . . ?
O29 P7 O23 105.7(3) . . ?
O20 P7 O23 109.6(3) . . ?
O29 P7 O13 108.6(3) . . ?
O20 P7 O13 108.1(2) . . ?
O23 P7 O13 109.3(2) . . ?
O8 P8 O16 115.0(3) . . ?
O8 P8 O12 106.2(3) . . ?
O16 P8 O12 110.4(2) . . ?
O8 P8 O10 108.3(2) . . ?
O16 P8 O10 108.1(2) . . ?
O12 P8 O10 108.8(3) . . ?
O8 P8 Zn6 74.23(18) . . ?
O16 P8 Zn6 142.25(19) . . ?
O12 P8 Zn6 100.73(18) . . ?
O10 P8 Zn6 39.29(14) . . ?
P3 O1 Zn4 122.0(3) . 4 ?
P3 O1 Zn8 112.9(3) . 3_455 ?
Zn4 O1 Zn8 123.7(2) 4 3_455 ?
P5 O2 Zn3 132.2(2) . 5_675 ?
P5 O2 Zn1 111.3(2) . 7_565 ?
Zn3 O2 Zn1 116.1(2) 5_675 7_565 ?
P4 O3 Zn5 126.3(2) . . ?
P3 O4 Zn7 123.8(2) . . ?
P4 O5 Zn7 123.7(3) . 3 ?
P4 O5 Pb3 111.1(2) . 1_565 ?
Zn7 O5 Pb3 124.28(17) 3 1_565 ?
P6 O6 Zn6 132.3(3) . 7_565 ?
P6 O6 Zn3 111.8(2) . . ?
Zn6 O6 Zn3 115.6(2) 7_565 . ?
P1 O7 Zn4 122.4(3) . . ?
P1 O7 Pb1 113.4(2) . . ?
Zn4 O7 Pb1 123.05(18) . . ?
P8 O8 Pb1 137.1(3) . . ?
P1 O9 Zn8 126.7(3) . . ?
P8 O10 Zn2 133.4(2) . . ?
P8 O10 Zn6 110.7(2) . . ?
Zn2 O10 Zn6 115.8(2) . . ?
P6 O11 Zn2 127.7(3) . 7_565 ?
P8 O12 Zn3 131.9(3) . 1_545 ?
P8 O12 Pb4 107.4(2) . . ?
Zn3 O12 Pb4 120.5(2) 1_545 . ?
P7 O13 Zn1 132.8(3) . . ?
P7 O13 Zn2 111.3(2) . 7_565 ?
Zn1 O13 Zn2 115.8(2) . 7_565 ?
P5 O14 Pb2 135.9(3) . . ?
P2 O15 Zn8 121.2(3) . 3_445 ?
P2 O15 Pb2 109.5(2) . 3_445 ?
Zn8 O15 Pb2 129.18(19) 3_445 3_445 ?
P8 O16 Zn1 127.1(3) . 7_565 ?
P4 O17 Zn4 118.8(3) . 1_565 ?
P4 O17 Zn7 130.4(3) . 4 ?
Zn4 O17 Zn7 109.86(19) 1_565 4 ?
P1 O18 Pb2 137.0(3) . . ?
P5 O19 Zn6 128.7(3) . 3 ?
P7 O20 Zn3 127.1(3) . 3_445 ?
P3 O21 Zn5 126.9(3) . . ?
P2 O22 Zn7 116.2(3) . . ?
P2 O22 Zn5 124.9(3) . 4_545 ?
Zn7 O22 Zn5 118.1(2) . 4_545 ?
P7 O23 Zn6 131.7(3) . . ?
P7 O23 Pb1 107.7(2) . . ?
Zn6 O23 Pb1 120.12(19) . . ?
P6 O24 Zn1 132.1(3) . 7_565 ?
P6 O24 Pb2 107.2(2) . . ?
Zn1 O24 Pb2 120.1(2) 7_565 . ?
P5 O25 Zn2 132.5(3) . 5_665 ?
P5 O25 Pb3 106.1(2) . . ?
Zn2 O25 Pb3 120.5(2) 5_665 . ?
P2 O26 Pb1 136.3(3) . . ?
P2 O27 Zn4 128.3(3) . . ?
P6 O28 Pb4 138.7(3) . 1_565 ?
P7 O29 Pb3 139.1(3) . 3_455 ?
P4 O30 Pb4 132.5(3) . 1_565 ?
P3 O31 Pb3 133.4(3) . 3_455 ?
P1 O32 Zn5 110.5(2) . . ?
P1 O32 Zn8 120.1(3) . 2_655 ?
Zn5 O32 Zn8 129.3(2) . 2_655 ?

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
O23 Zn6 P8 O8 36.1(2) . . . . ?
O19 Zn6 P8 O8 -78.8(3) 3_445 . . . ?
O6 Zn6 P8 O8 168.4(3) 7_565 . . . ?
O10 Zn6 P8 O8 149.5(4) . . . . ?
O23 Zn6 P8 O16 -74.6(4) . . . . ?
O19 Zn6 P8 O16 170.5(4) 3_445 . . . ?
O6 Zn6 P8 O16 57.8(4) 7_565 . . . ?
O10 Zn6 P8 O16 38.9(4) . . . . ?
O23 Zn6 P8 O12 140.0(2) . . . . ?
O19 Zn6 P8 O12 25.1(2) 3_445 . . . ?
O6 Zn6 P8 O12 -87.6(3) 7_565 . . . ?
O10 Zn6 P8 O12 -106.6(3) . . . . ?
O23 Zn6 P8 O10 -113.4(3) . . . . ?
O19 Zn6 P8 O10 131.7(3) 3_445 . . . ?
O6 Zn6 P8 O10 18.9(3) 7_565 . . . ?
O31 P3 O1 Zn4 151.2(3) . . . 4 ?
O21 P3 O1 Zn4 -92.5(3) . . . 4 ?
O4 P3 O1 Zn4 27.7(4) . . . 4 ?
O31 P3 O1 Zn8 -15.3(3) . . . 3_455 ?
O21 P3 O1 Zn8 101.1(3) . . . 3_455 ?
O4 P3 O1 Zn8 -138.8(3) . . . 3_455 ?
O14 P5 O2 Zn3 143.7(4) . . . 5_675 ?
O19 P5 O2 Zn3 18.2(5) . . . 5_675 ?
O25 P5 O2 Zn3 -102.0(4) . . . 5_675 ?
O14 P5 O2 Zn1 -28.9(4) . . . 7_565 ?
O19 P5 O2 Zn1 -154.4(3) . . . 7_565 ?
O25 P5 O2 Zn1 85.4(3) . . . 7_565 ?
O30 P4 O3 Zn5 -79.0(4) . . . . ?
O5 P4 O3 Zn5 161.3(3) . . . . ?
O17 P4 O3 Zn5 40.9(4) . . . . ?
O21 Zn5 O3 P4 44.9(4) . . . . ?
O32 Zn5 O3 P4 -170.3(3) . . . . ?
O22 Zn5 O3 P4 -62.4(4) 4 . . . ?
O31 P3 O4 Zn7 -76.8(4) . . . . ?
O21 P3 O4 Zn7 162.1(3) . . . . ?
O1 P3 O4 Zn7 41.5(4) . . . . ?
O5 Zn7 O4 P3 48.7(4) 3_445 . . . ?
O22 Zn7 O4 P3 -170.1(3) . . . . ?
O17 Zn7 O4 P3 -59.8(4) 4_545 . . . ?
O30 P4 O5 Zn7 -158.4(3) . . . 3 ?
O3 P4 O5 Zn7 -34.0(4) . . . 3 ?
O17 P4 O5 Zn7 85.3(3) . . . 3 ?
O30 P4 O5 Pb3 10.9(3) . . . 1_565 ?
O3 P4 O5 Pb3 135.3(2) . . . 1_565 ?
O17 P4 O5 Pb3 -105.3(3) . . . 1_565 ?
O11 P6 O6 Zn6 -18.3(4) . . . 7_565 ?
O24 P6 O6 Zn6 101.9(4) . . . 7_565 ?
O28 P6 O6 Zn6 -143.2(3) . . . 7_565 ?
O11 P6 O6 Zn3 154.3(3) . . . . ?
O24 P6 O6 Zn3 -85.5(3) . . . . ?
O28 P6 O6 Zn3 29.4(3) . . . . ?
O12 Zn3 O6 P6 -70.4(3) 1_565 . . . ?
O20 Zn3 O6 P6 54.5(3) 3 . . . ?
O2 Zn3 O6 P6 167.5(2) 5_675 . . . ?
O12 Zn3 O6 Zn6 103.6(2) 1_565 . . 7_565 ?
O20 Zn3 O6 Zn6 -131.5(2) 3 . . 7_565 ?
O2 Zn3 O6 Zn6 -18.6(3) 5_675 . . 7_565 ?
O18 P1 O7 Zn4 178.4(3) . . . . ?
O9 P1 O7 Zn4 52.4(3) . . . . ?
O32 P1 O7 Zn4 -66.6(3) . . . . ?
O18 P1 O7 Pb1 -13.7(3) . . . . ?
O9 P1 O7 Pb1 -139.7(2) . . . . ?
O32 P1 O7 Pb1 101.4(3) . . . . ?
O27 Zn4 O7 P1 170.7(3) . . . . ?
O17 Zn4 O7 P1 -65.9(4) 1_545 . . . ?
O1 Zn4 O7 P1 47.5(3) 4_545 . . . ?
O27 Zn4 O7 Pb1 3.9(3) . . . . ?
O17 Zn4 O7 Pb1 127.3(2) 1_545 . . . ?
O1 Zn4 O7 Pb1 -119.3(2) 4_545 . . . ?
O26 Pb1 O7 P1 -155.4(2) . . . . ?
O8 Pb1 O7 P1 117.8(3) . . . . ?
O23 Pb1 O7 P1 145.7(2) . . . . ?
O26 Pb1 O7 Zn4 12.4(2) . . . . ?
O8 Pb1 O7 Zn4 -74.4(2) . . . . ?
O23 Pb1 O7 Zn4 -46.5(3) . . . . ?
O16 P8 O8 Pb1 56.5(5) . . . . ?
O12 P8 O8 Pb1 178.8(3) . . . . ?
O10 P8 O8 Pb1 -64.5(4) . . . . ?
Zn6 P8 O8 Pb1 -84.3(3) . . . . ?
O26 Pb1 O8 P8 154.0(4) . . . . ?
O23 Pb1 O8 P8 79.5(4) . . . . ?
O7 Pb1 O8 P8 -117.8(4) . . . . ?
O18 P1 O9 Zn8 70.1(4) . . . . ?
O7 P1 O9 Zn8 -168.8(3) . . . . ?
O32 P1 O9 Zn8 -48.3(4) . . . . ?
O15 Zn8 O9 P1 -48.6(4) 3 . . . ?
O1 Zn8 O9 P1 166.7(3) 3_545 . . . ?
O32 Zn8 O9 P1 55.8(4) 2_655 . . . ?
O8 P8 O10 Zn2 145.2(4) . . . . ?
O16 P8 O10 Zn2 20.0(5) . . . . ?
O12 P8 O10 Zn2 -99.9(4) . . . . ?
Zn6 P8 O10 Zn2 176.1(6) . . . . ?
O8 P8 O10 Zn6 -31.0(4) . . . . ?
O16 P8 O10 Zn6 -156.2(3) . . . . ?
O12 P8 O10 Zn6 84.0(3) . . . . ?
O25 Zn2 O10 P8 70.6(4) 5_665 . . . ?
O11 Zn2 O10 P8 -160.6(4) 7_565 . . . ?
O13 Zn2 O10 P8 -45.3(4) 7_565 . . . ?
O25 Zn2 O10 Zn6 -113.4(3) 5_665 . . . ?
O11 Zn2 O10 Zn6 15.4(3) 7_565 . . . ?
O13 Zn2 O10 Zn6 130.7(2) 7_565 . . . ?
O23 Zn6 O10 P8 72.1(3) . . . . ?
O19 Zn6 O10 P8 -52.3(3) 3_445 . . . ?
O6 Zn6 O10 P8 -165.7(3) 7_565 . . . ?
O23 Zn6 O10 Zn2 -104.7(3) . . . . ?
O19 Zn6 O10 Zn2 130.8(3) 3_445 . . . ?
O6 Zn6 O10 Zn2 17.4(3) 7_565 . . . ?
P8 Zn6 O10 Zn2 -176.9(5) . . . . ?
O24 P6 O11 Zn2 -157.3(3) . . . 7_565 ?
O28 P6 O11 Zn2 82.6(4) . . . 7_565 ?
O6 P6 O11 Zn2 -38.2(4) . . . 7_565 ?
O8 P8 O12 Zn3 -177.0(3) . . . 1_545 ?
O16 P8 O12 Zn3 -51.8(4) . . . 1_545 ?
O10 P8 O12 Zn3 66.6(4) . . . 1_545 ?
Zn6 P8 O12 Zn3 106.5(3) . . . 1_545 ?
O8 P8 O12 Pb4 7.7(3) . . . . ?
O16 P8 O12 Pb4 133.0(2) . . . . ?
O10 P8 O12 Pb4 -108.6(2) . . . . ?
Zn6 P8 O12 Pb4 -68.78(18) . . . . ?
O30 Pb4 O12 P8 -89.8(3) 1_545 . . . ?
O28 Pb4 O12 P8 179.7(3) 1_545 . . . ?
O30 Pb4 O12 Zn3 94.3(3) 1_545 . . 1_545 ?
O28 Pb4 O12 Zn3 3.8(2) 1_545 . . 1_545 ?
O29 P7 O13 Zn1 -144.6(3) . . . . ?
O20 P7 O13 Zn1 -18.8(4) . . . . ?
O23 P7 O13 Zn1 100.5(4) . . . . ?
O29 P7 O13 Zn2 32.1(3) . . . 7_565 ?
O20 P7 O13 Zn2 158.0(3) . . . 7_565 ?
O23 P7 O13 Zn2 -82.8(3) . . . 7_565 ?
O24 Zn1 O13 P7 -69.8(4) 7_565 . . . ?
O16 Zn1 O13 P7 160.8(3) 7_565 . . . ?
O2 Zn1 O13 P7 45.5(4) 7_565 . . . ?
O24 Zn1 O13 Zn2 113.6(2) 7_565 . . 7_565 ?
O16 Zn1 O13 Zn2 -15.8(3) 7_565 . . 7_565 ?
O2 Zn1 O13 Zn2 -131.1(2) 7_565 . . 7_565 ?
O19 P5 O14 Pb2 51.8(5) . . . . ?
O25 P5 O14 Pb2 174.1(4) . . . . ?
O2 P5 O14 Pb2 -69.6(4) . . . . ?
O18 Pb2 O14 P5 158.7(4) . . . . ?
O15 Pb2 O14 P5 -117.2(4) 3 . . . ?
O24 Pb2 O14 P5 83.2(4) . . . . ?
O26 P2 O15 Zn8 168.0(3) . . . 3_445 ?
O27 P2 O15 Zn8 43.1(3) . . . 3_445 ?
O22 P2 O15 Zn8 -76.1(3) . . . 3_445 ?
O26 P2 O15 Pb2 -16.3(3) . . . 3_445 ?
O27 P2 O15 Pb2 -141.3(2) . . . 3_445 ?
O22 P2 O15 Pb2 99.6(2) . . . 3_445 ?
O8 P8 O16 Zn1 -84.5(4) . . . 7_565 ?
O12 P8 O16 Zn1 155.4(3) . . . 7_565 ?
O10 P8 O16 Zn1 36.6(4) . . . 7_565 ?
Zn6 P8 O16 Zn1 11.9(6) . . . 7_565 ?
O30 P4 O17 Zn4 -22.0(3) . . . 1_565 ?
O3 P4 O17 Zn4 -146.6(3) . . . 1_565 ?
O5 P4 O17 Zn4 94.2(3) . . . 1_565 ?
O30 P4 O17 Zn7 145.6(3) . . . 4 ?
O3 P4 O17 Zn7 21.1(4) . . . 4 ?
O5 P4 O17 Zn7 -98.2(4) . . . 4 ?
O9 P1 O18 Pb2 -29.9(5) . . . . ?
O7 P1 O18 Pb2 -151.2(4) . . . . ?
O32 P1 O18 Pb2 90.2(4) . . . . ?
O14 Pb2 O18 P1 69.3(4) . . . . ?
O15 Pb2 O18 P1 -7.6(4) 3 . . . ?
O24 Pb2 O18 P1 139.8(5) . . . . ?
O14 P5 O19 Zn6 -84.2(4) . . . 3 ?
O25 P5 O19 Zn6 156.0(3) . . . 3 ?
O2 P5 O19 Zn6 36.7(5) . . . 3 ?
O29 P7 O20 Zn3 83.6(4) . . . 3_445 ?
O23 P7 O20 Zn3 -157.2(3) . . . 3_445 ?
O13 P7 O20 Zn3 -38.1(4) . . . 3_445 ?
O31 P3 O21 Zn5 -166.6(3) . . . . ?
O4 P3 O21 Zn5 -41.4(4) . . . . ?
O1 P3 O21 Zn5 78.0(4) . . . . ?
O3 Zn5 O21 P3 -176.4(3) . . . . ?
O32 Zn5 O21 P3 44.0(4) . . . . ?
O22 Zn5 O21 P3 -70.7(4) 4 . . . ?
O26 P2 O22 Zn7 6.7(3) . . . . ?
O27 P2 O22 Zn7 131.2(3) . . . . ?
O15 P2 O22 Zn7 -110.4(3) . . . . ?
O26 P2 O22 Zn5 176.4(3) . . . 4_545 ?
O27 P2 O22 Zn5 -59.1(4) . . . 4_545 ?
O15 P2 O22 Zn5 59.2(4) . . . 4_545 ?
O5 Zn7 O22 P2 64.1(3) 3_445 . . . ?
O4 Zn7 O22 P2 -65.1(3) . . . . ?
O17 Zn7 O22 P2 -177.7(2) 4_545 . . . ?
O5 Zn7 O22 Zn5 -106.3(3) 3_445 . . 4_545 ?
O4 Zn7 O22 Zn5 124.5(2) . . . 4_545 ?
O17 Zn7 O22 Zn5 11.9(3) 4_545 . . 4_545 ?
O29 P7 O23 Zn6 177.7(3) . . . . ?
O20 P7 O23 Zn6 52.7(4) . . . . ?
O13 P7 O23 Zn6 -65.6(4) . . . . ?
O29 P7 O23 Pb1 -10.3(3) . . . . ?
O20 P7 O23 Pb1 -135.2(2) . . . . ?
O13 P7 O23 Pb1 106.4(2) . . . . ?
O19 Zn6 O23 P7 -109.8(4) 3_445 . . . ?
O6 Zn6 O23 P7 15.3(4) 7_565 . . . ?
O10 Zn6 O23 P7 129.3(4) . . . . ?
P8 Zn6 O23 P7 157.9(3) . . . . ?
O19 Zn6 O23 Pb1 79.0(3) 3_445 . . . ?
O6 Zn6 O23 Pb1 -155.86(19) 7_565 . . . ?
O10 Zn6 O23 Pb1 -41.9(3) . . . . ?
P8 Zn6 O23 Pb1 -13.3(2) . . . . ?
O26 Pb1 O23 P7 89.5(2) . . . . ?
O8 Pb1 O23 P7 -179.2(3) . . . . ?
O7 Pb1 O23 P7 152.25(19) . . . . ?
O26 Pb1 O23 Zn6 -97.4(3) . . . . ?
O8 Pb1 O23 Zn6 -6.1(2) . . . . ?
O7 Pb1 O23 Zn6 -34.6(4) . . . . ?
O11 P6 O24 Zn1 53.7(5) . . . 7_565 ?
O28 P6 O24 Zn1 178.7(4) . . . 7_565 ?
O6 P6 O24 Zn1 -65.1(4) . . . 7_565 ?
O11 P6 O24 Pb2 -136.1(2) . . . . ?
O28 P6 O24 Pb2 -11.0(3) . . . . ?
O6 P6 O24 Pb2 105.1(2) . . . . ?
O18 Pb2 O24 P6 89.5(3) . . . . ?
O14 Pb2 O24 P6 -178.8(3) . . . . ?
O15 Pb2 O24 P6 148.4(2) 3 . . . ?
O18 Pb2 O24 Zn1 -98.8(3) . . . 7_565 ?
O14 Pb2 O24 Zn1 -7.1(2) . . . 7_565 ?
O15 Pb2 O24 Zn1 -40.0(3) 3 . . 7_565 ?
O14 P5 O25 Zn2 177.6(4) . . . 5_665 ?
O19 P5 O25 Zn2 -56.9(5) . . . 5_665 ?
O2 P5 O25 Zn2 62.1(4) . . . 5_665 ?
O14 P5 O25 Pb3 8.7(3) . . . . ?
O19 P5 O25 Pb3 134.2(2) . . . . ?
O2 P5 O25 Pb3 -106.8(2) . . . . ?
O31 Pb3 O25 P5 -92.2(3) 3_545 . . . ?
O29 Pb3 O25 P5 175.8(3) 3_545 . . . ?
O5 Pb3 O25 P5 -148.4(2) 1_545 . . . ?
O31 Pb3 O25 Zn2 97.3(3) 3_545 . . 5_665 ?
O29 Pb3 O25 Zn2 5.3(2) 3_545 . . 5_665 ?
O5 Pb3 O25 Zn2 41.0(4) 1_545 . . 5_665 ?
O27 P2 O26 Pb1 -34.3(5) . . . . ?
O15 P2 O26 Pb1 -155.3(4) . . . . ?
O22 P2 O26 Pb1 86.9(4) . . . . ?
O8 Pb1 O26 P2 75.7(4) . . . . ?
O23 Pb1 O26 P2 147.6(4) . . . . ?
O7 Pb1 O26 P2 0.0(4) . . . . ?
O26 P2 O27 Zn4 69.1(4) . . . . ?
O15 P2 O27 Zn4 -169.7(3) . . . . ?
O22 P2 O27 Zn4 -50.5(4) . . . . ?
O7 Zn4 O27 P2 -50.6(4) . . . . ?
O17 Zn4 O27 P2 172.8(3) 1_545 . . . ?
O1 Zn4 O27 P2 59.7(4) 4_545 . . . ?
O11 P6 O28 Pb4 -56.0(5) . . . 1_565 ?
O24 P6 O28 Pb4 -178.4(4) . . . 1_565 ?
O6 P6 O28 Pb4 64.9(5) . . . 1_565 ?
O20 P7 O29 Pb3 -58.3(5) . . . 3_455 ?
O23 P7 O29 Pb3 -179.6(4) . . . 3_455 ?
O13 P7 O29 Pb3 63.2(5) . . . 3_455 ?
O3 P4 O30 Pb4 49.9(4) . . . 1_565 ?
O5 P4 O30 Pb4 170.6(3) . . . 1_565 ?
O17 P4 O30 Pb4 -71.0(4) . . . 1_565 ?
O21 P3 O31 Pb3 162.5(3) . . . 3_455 ?
O4 P3 O31 Pb3 40.3(5) . . . 3_455 ?
O1 P3 O31 Pb3 -79.3(4) . . . 3_455 ?
O18 P1 O32 Zn5 9.5(3) . . . . ?
O9 P1 O32 Zn5 134.2(2) . . . . ?
O7 P1 O32 Zn5 -107.1(3) . . . . ?
O18 P1 O32 Zn8 -174.8(2) . . . 2_655 ?
O9 P1 O32 Zn8 -50.0(3) . . . 2_655 ?
O7 P1 O32 Zn8 68.7(3) . . . 2_655 ?
O3 Zn5 O32 P1 -71.6(3) . . . . ?
O21 Zn5 O32 P1 62.8(3) . . . . ?
O22 Zn5 O32 P1 179.3(2) 4 . . . ?
O3 Zn5 O32 Zn8 113.1(3) . . . 2_655 ?
O21 Zn5 O32 Zn8 -112.4(3) . . . 2_655 ?
O22 Zn5 O32 Zn8 4.0(3) 4 . . 2_655 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.857
_refine_diff_density_min         -2.178
_refine_diff_density_rms         0.228
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1566158'
_audit_update_record             
;
2017-08-02 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba O8 P2 Zn2'
_chemical_formula_weight         458.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'P-3m1 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   5.301(5)
_cell_length_b                   5.301(5)
_cell_length_c                   8.049(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     195.9(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    54
_cell_measurement_theta_min      3.87
_cell_measurement_theta_max      26.17

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             210
_exptl_absorpt_coefficient_mu    11.462
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4407
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   face-indexed

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            706
_diffrn_reflns_av_R_equivalents  0.1113
_diffrn_reflns_av_sigmaI/netI    0.1161
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         27.40
_reflns_number_total             185
_reflns_number_gt                109
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0252P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.022(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         185
_refine_ls_number_parameters     29
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.0881
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_restrained_S_all      0.905
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 1.0000 0.0000 1.0000 0.0315(10) Uani 1 12 d S . .
Zn1 Zn 0.6667 0.3333 1.3128(4) 0.0239(10) Uani 1 6 d S . .
P1 P 0.6667 0.3333 0.7306(8) 0.0190(16) Uani 1 6 d S . .
O1 O 0.6667 0.3333 0.547(2) 0.034(5) Uani 1 6 d S . .
O2 O 0.511(3) 0.022(6) 0.809(4) 0.040(13) Uani 0.50 2 d SP . .
O3 O 0.630(9) 0.045(8) 0.795(5) 0.019(11) Uani 0.25 1 d PU . .


_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 O3 2.66(6) 7_757 ?
Ba1 O3 2.66(6) 6_767 ?
Ba1 O3 2.66(6) 8_667 ?
Ba1 O3 2.66(6) 9_547 ?
Ba1 O3 2.66(6) 4_647 ?
Ba1 O3 2.66(6) 5_557 ?
Ba1 O3 2.66(6) 12_545 ?
Ba1 O3 2.66(6) . ?
Ba1 O3 2.66(6) 2_645 ?
Ba1 O3 2.66(6) 3_765 ?
Ba1 O3 2.66(6) 10_665 ?
Ba1 O3 2.66(6) 11_755 ?
Zn1 O1 1.884(17) 1_556 ?
Zn1 O2 1.90(3) 7_657 ?
Zn1 O2 1.90(3) 8_667 ?
Zn1 O2 1.90(3) 9_557 ?
Zn1 O3 2.03(3) 5_557 ?
Zn1 O3 2.03(3) 7_657 ?
Zn1 O3 2.03(3) 8_667 ?
Zn1 O3 2.03(3) 4_657 ?
Zn1 O3 2.03(3) 6_667 ?
Zn1 O3 2.03(3) 9_557 ?
Zn1 Ba1 3.963(4) 1_455 ?
P1 O1 1.479(17) . ?
P1 O3 1.53(5) 10_665 ?
P1 O3 1.53(5) 2_655 ?
P1 O3 1.53(5) 12 ?
P1 O3 1.53(5) 3_665 ?
P1 O3 1.53(5) . ?
P1 O3 1.53(5) 11_655 ?
P1 O2 1.56(3) 2_655 ?
P1 O2 1.56(3) . ?
P1 O2 1.56(3) 3_665 ?
P1 Ba1 3.751(5) 1_565 ?
P1 Ba1 3.751(5) 1_455 ?
O1 Zn1 1.884(17) 1_554 ?
O2 O3 0.59(4) 11_655 ?
O2 O3 0.59(4) . ?
O2 Zn1 1.90(3) 7_657 ?
O2 Ba1 3.066(16) 1_455 ?
O3 O3 1.14(10) 11_655 ?
O3 O3 1.72(6) 10_665 ?
O3 Zn1 2.03(3) 7_657 ?

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
O3 Ba1 O3 54.5(16) 7_757 6_767 ?
O3 Ba1 O3 85.6(11) 7_757 8_667 ?
O3 Ba1 O3 37.7(14) 6_767 8_667 ?
O3 Ba1 O3 85.6(11) 7_757 9_547 ?
O3 Ba1 O3 102.7(15) 6_767 9_547 ?
O3 Ba1 O3 85.6(11) 8_667 9_547 ?
O3 Ba1 O3 37.7(14) 7_757 4_647 ?
O3 Ba1 O3 85.6(11) 6_767 4_647 ?
O3 Ba1 O3 102.7(15) 8_667 4_647 ?
O3 Ba1 O3 54.5(16) 9_547 4_647 ?
O3 Ba1 O3 102.7(15) 7_757 5_557 ?
O3 Ba1 O3 85.6(11) 6_767 5_557 ?
O3 Ba1 O3 54.5(16) 8_667 5_557 ?
O3 Ba1 O3 37.7(14) 9_547 5_557 ?
O3 Ba1 O3 85.6(11) 4_647 5_557 ?
O3 Ba1 O3 125.5(16) 7_757 12_545 ?
O3 Ba1 O3 180.000(5) 6_767 12_545 ?
O3 Ba1 O3 142.3(14) 8_667 12_545 ?
O3 Ba1 O3 77.3(15) 9_547 12_545 ?
O3 Ba1 O3 94.4(11) 4_647 12_545 ?
O3 Ba1 O3 94.4(11) 5_557 12_545 ?
O3 Ba1 O3 180.000(7) 7_757 . ?
O3 Ba1 O3 125.5(16) 6_767 . ?
O3 Ba1 O3 94.4(11) 8_667 . ?
O3 Ba1 O3 94.4(11) 9_547 . ?
O3 Ba1 O3 142.3(15) 4_647 . ?
O3 Ba1 O3 77.3(15) 5_557 . ?
O3 Ba1 O3 54.5(16) 12_545 . ?
O3 Ba1 O3 94.4(11) 7_757 2_645 ?
O3 Ba1 O3 142.3(14) 6_767 2_645 ?
O3 Ba1 O3 180.000(7) 8_667 2_645 ?
O3 Ba1 O3 94.4(11) 9_547 2_645 ?
O3 Ba1 O3 77.3(15) 4_647 2_645 ?
O3 Ba1 O3 125.5(16) 5_557 2_645 ?
O3 Ba1 O3 37.7(14) 12_545 2_645 ?
O3 Ba1 O3 85.6(11) . 2_645 ?
O3 Ba1 O3 94.4(11) 7_757 3_765 ?
O3 Ba1 O3 77.3(15) 6_767 3_765 ?
O3 Ba1 O3 94.4(11) 8_667 3_765 ?
O3 Ba1 O3 180.0(18) 9_547 3_765 ?
O3 Ba1 O3 125.5(16) 4_647 3_765 ?
O3 Ba1 O3 142.3(14) 5_557 3_765 ?
O3 Ba1 O3 102.7(15) 12_545 3_765 ?
O3 Ba1 O3 85.6(11) . 3_765 ?
O3 Ba1 O3 85.6(11) 2_645 3_765 ?
O3 Ba1 O3 142.3(15) 7_757 10_665 ?
O3 Ba1 O3 94.4(11) 6_767 10_665 ?
O3 Ba1 O3 77.3(15) 8_667 10_665 ?
O3 Ba1 O3 125.5(16) 9_547 10_665 ?
O3 Ba1 O3 180.000(9) 4_647 10_665 ?
O3 Ba1 O3 94.4(11) 5_557 10_665 ?
O3 Ba1 O3 85.6(11) 12_545 10_665 ?
O3 Ba1 O3 37.7(14) . 10_665 ?
O3 Ba1 O3 102.7(15) 2_645 10_665 ?
O3 Ba1 O3 54.5(16) 3_765 10_665 ?
O3 Ba1 O3 77.3(15) 7_757 11_755 ?
O3 Ba1 O3 94.4(11) 6_767 11_755 ?
O3 Ba1 O3 125.5(16) 8_667 11_755 ?
O3 Ba1 O3 142.3(14) 9_547 11_755 ?
O3 Ba1 O3 94.4(11) 4_647 11_755 ?
O3 Ba1 O3 180.000(8) 5_557 11_755 ?
O3 Ba1 O3 85.6(11) 12_545 11_755 ?
O3 Ba1 O3 102.7(15) . 11_755 ?
O3 Ba1 O3 54.5(16) 2_645 11_755 ?
O3 Ba1 O3 37.7(14) 3_765 11_755 ?
O3 Ba1 O3 85.6(11) 10_665 11_755 ?
O1 Zn1 O2 121.0(10) 1_556 7_657 ?
O1 Zn1 O2 121.0(10) 1_556 8_667 ?
O2 Zn1 O2 95.8(13) 7_657 8_667 ?
O1 Zn1 O2 121.0(10) 1_556 9_557 ?
O2 Zn1 O2 95.8(14) 7_657 9_557 ?
O2 Zn1 O2 95.8(14) 8_667 9_557 ?
O1 Zn1 O3 115.4(11) 1_556 5_557 ?
O2 Zn1 O3 17.0(12) 7_657 5_557 ?
O2 Zn1 O3 86.4(13) 8_667 5_557 ?
O2 Zn1 O3 110.9(12) 9_557 5_557 ?
O1 Zn1 O3 115.4(12) 1_556 7_657 ?
O2 Zn1 O3 17.0(12) 7_657 7_657 ?
O2 Zn1 O3 110.9(11) 8_667 7_657 ?
O2 Zn1 O3 86.4(13) 9_557 7_657 ?
O3 Zn1 O3 33(3) 5_557 7_657 ?
O1 Zn1 O3 115.4(11) 1_556 8_667 ?
O2 Zn1 O3 86.4(13) 7_657 8_667 ?
O2 Zn1 O3 17.0(12) 8_667 8_667 ?
O2 Zn1 O3 110.9(12) 9_557 8_667 ?
O3 Zn1 O3 74(3) 5_557 8_667 ?
O3 Zn1 O3 103.0(14) 7_657 8_667 ?
O1 Zn1 O3 115.4(12) 1_556 4_657 ?
O2 Zn1 O3 110.9(12) 7_657 4_657 ?
O2 Zn1 O3 17.0(12) 8_667 4_657 ?
O2 Zn1 O3 86.4(13) 9_557 4_657 ?
O3 Zn1 O3 103.0(14) 5_557 4_657 ?
O3 Zn1 O3 124.4(19) 7_657 4_657 ?
O3 Zn1 O3 33(3) 8_667 4_657 ?
O1 Zn1 O3 115.4(11) 1_556 6_667 ?
O2 Zn1 O3 86.4(13) 7_657 6_667 ?
O2 Zn1 O3 110.9(12) 8_667 6_667 ?
O2 Zn1 O3 17.0(12) 9_557 6_667 ?
O3 Zn1 O3 103.0(14) 5_557 6_667 ?
O3 Zn1 O3 74(3) 7_657 6_667 ?
O3 Zn1 O3 124.4(19) 8_667 6_667 ?
O3 Zn1 O3 103.0(14) 4_657 6_667 ?
O1 Zn1 O3 115.4(11) 1_556 9_557 ?
O2 Zn1 O3 110.9(12) 7_657 9_557 ?
O2 Zn1 O3 86.4(13) 8_667 9_557 ?
O2 Zn1 O3 17.0(12) 9_557 9_557 ?
O3 Zn1 O3 124.4(19) 5_557 9_557 ?
O3 Zn1 O3 103.0(13) 7_657 9_557 ?
O3 Zn1 O3 103.0(14) 8_667 9_557 ?
O3 Zn1 O3 74(3) 4_657 9_557 ?
O3 Zn1 O3 33(3) 6_667 9_557 ?
O1 Zn1 Ba1 129.44(7) 1_556 . ?
O2 Zn1 Ba1 48.8(5) 7_657 . ?
O2 Zn1 Ba1 48.8(5) 8_667 . ?
O2 Zn1 Ba1 109.5(10) 9_557 . ?
O3 Zn1 Ba1 37.6(16) 5_557 . ?
O3 Zn1 Ba1 65.5(11) 7_657 . ?
O3 Zn1 Ba1 37.6(16) 8_667 . ?
O3 Zn1 Ba1 65.5(11) 4_657 . ?
O3 Zn1 Ba1 113.0(13) 6_667 . ?
O3 Zn1 Ba1 113.0(13) 9_557 . ?
O1 Zn1 Ba1 129.44(7) 1_556 1_455 ?
O2 Zn1 Ba1 48.8(5) 7_657 1_455 ?
O2 Zn1 Ba1 109.5(10) 8_667 1_455 ?
O2 Zn1 Ba1 48.8(5) 9_557 1_455 ?
O3 Zn1 Ba1 65.5(12) 5_557 1_455 ?
O3 Zn1 Ba1 37.6(16) 7_657 1_455 ?
O3 Zn1 Ba1 113.0(13) 8_667 1_455 ?
O3 Zn1 Ba1 113.0(13) 4_657 1_455 ?
O3 Zn1 Ba1 37.6(16) 6_667 1_455 ?
O3 Zn1 Ba1 65.5(12) 9_557 1_455 ?
Ba1 Zn1 Ba1 83.95(10) . 1_455 ?
O1 P1 O3 109.8(14) . 10_665 ?
O1 P1 O3 109.8(14) . 2_655 ?
O3 P1 O3 44(3) 10_665 2_655 ?
O1 P1 O3 109.8(14) . 12 ?
O3 P1 O3 109.1(14) 10_665 12 ?
O3 P1 O3 68(3) 2_655 12 ?
O1 P1 O3 109.8(14) . 3_665 ?
O3 P1 O3 138(3) 10_665 3_665 ?
O3 P1 O3 109.1(14) 2_655 3_665 ?
O3 P1 O3 44(3) 12 3_665 ?
O1 P1 O3 109.8(14) . . ?
O3 P1 O3 68(3) 10_665 . ?
O3 P1 O3 109.1(14) 2_655 . ?
O3 P1 O3 138(3) 12 . ?
O3 P1 O3 109.1(14) 3_665 . ?
O1 P1 O3 109.8(14) . 11_655 ?
O3 P1 O3 109.1(14) 10_665 11_655 ?
O3 P1 O3 138(3) 2_655 11_655 ?
O3 P1 O3 109.1(14) 12 11_655 ?
O3 P1 O3 68(3) 3_665 11_655 ?
O3 P1 O3 44(3) . 11_655 ?
O1 P1 O2 113.8(11) . 2_655 ?
O3 P1 O2 22.0(15) 10_665 2_655 ?
O3 P1 O2 22.0(15) 2_655 2_655 ?
O3 P1 O2 87.8(15) 12 2_655 ?
O3 P1 O2 123.6(14) 3_665 2_655 ?
O3 P1 O2 87.8(15) . 2_655 ?
O3 P1 O2 123.6(14) 11_655 2_655 ?
O1 P1 O2 113.8(11) . . ?
O3 P1 O2 87.8(15) 10_665 . ?
O3 P1 O2 123.6(14) 2_655 . ?
O3 P1 O2 123.6(14) 12 . ?
O3 P1 O2 87.8(15) 3_665 . ?
O3 P1 O2 22.0(15) . . ?
O3 P1 O2 22.0(15) 11_655 . ?
O2 P1 O2 104.8(13) 2_655 . ?
O1 P1 O2 113.8(11) . 3_665 ?
O3 P1 O2 123.6(14) 10_665 3_665 ?
O3 P1 O2 87.8(15) 2_655 3_665 ?
O3 P1 O2 22.0(15) 12 3_665 ?
O3 P1 O2 22.0(15) 3_665 3_665 ?
O3 P1 O2 123.6(14) . 3_665 ?
O3 P1 O2 87.8(14) 11_655 3_665 ?
O2 P1 O2 104.8(13) 2_655 3_665 ?
O2 P1 O2 104.8(13) . 3_665 ?
O1 P1 Ba1 125.32(10) . 1_565 ?
O3 P1 Ba1 73.5(14) 10_665 1_565 ?
O3 P1 Ba1 35.7(16) 2_655 1_565 ?
O3 P1 Ba1 35.7(16) 12 1_565 ?
O3 P1 Ba1 73.5(15) 3_665 1_565 ?
O3 P1 Ba1 120.6(15) . 1_565 ?
O3 P1 Ba1 120.6(15) 11_655 1_565 ?
O2 P1 Ba1 52.6(5) 2_655 1_565 ?
O2 P1 Ba1 120.8(11) . 1_565 ?
O2 P1 Ba1 52.6(5) 3_665 1_565 ?
O1 P1 Ba1 125.32(10) . 1_455 ?
O3 P1 Ba1 120.6(15) 10_665 1_455 ?
O3 P1 Ba1 120.6(15) 2_655 1_455 ?
O3 P1 Ba1 73.5(14) 12 1_455 ?
O3 P1 Ba1 35.7(16) 3_665 1_455 ?
O3 P1 Ba1 73.5(14) . 1_455 ?
O3 P1 Ba1 35.7(16) 11_655 1_455 ?
O2 P1 Ba1 120.8(11) 2_655 1_455 ?
O2 P1 Ba1 52.6(5) . 1_455 ?
O2 P1 Ba1 52.6(5) 3_665 1_455 ?
Ba1 P1 Ba1 89.92(14) 1_565 1_455 ?
P1 O1 Zn1 180.0 . 1_554 ?
O3 O2 O3 150(10) 11_655 . ?
O3 O2 P1 76(7) 11_655 . ?
O3 O2 P1 76(7) . . ?
O3 O2 Zn1 93(6) 11_655 7_657 ?
O3 O2 Zn1 93(6) . 7_657 ?
P1 O2 Zn1 125.2(19) . 7_657 ?
O3 O2 Ba1 43(7) 11_655 1_455 ?
O3 O2 Ba1 159(7) . 1_455 ?
P1 O2 Ba1 103.5(7) . 1_455 ?
Zn1 O2 Ba1 103.3(7) 7_657 1_455 ?
O3 O2 Ba1 159(7) 11_655 . ?
O3 O2 Ba1 43(7) . . ?
P1 O2 Ba1 103.5(7) . . ?
Zn1 O2 Ba1 103.3(7) 7_657 . ?
Ba1 O2 Ba1 119.7(10) 1_455 . ?
O2 O3 O3 15(8) . 11_655 ?
O2 O3 P1 82(8) . . ?
O3 O3 P1 68.1(15) 11_655 . ?
O2 O3 O3 130(6) . 10_665 ?
O3 O3 O3 120.00(5) 11_655 10_665 ?
P1 O3 O3 55.9(16) . 10_665 ?
O2 O3 Zn1 70(5) . 7_657 ?
O3 O3 Zn1 73.6(15) 11_655 7_657 ?
P1 O3 Zn1 119(3) . 7_657 ?
O3 O3 Zn1 152.2(10) 10_665 7_657 ?
O2 O3 Ba1 128(8) . . ?
O3 O3 Ba1 141.3(7) 11_655 . ?
P1 O3 Ba1 124.7(18) . . ?
O3 O3 Ba1 71.2(7) 10_665 . ?
Zn1 O3 Ba1 115(2) 7_657 . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        27.40
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         1.588
_refine_diff_density_min         -1.576
_refine_diff_density_rms         0.289
