# 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_001
_database_code_depnum_ccdc_archive 'CCDC 1531104'
_audit_update_record             
;
2017-02-06 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Li2 O40 P12 Pb9'
_chemical_formula_weight         2890.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   7.4157(2)
_cell_length_b                   7.7513(2)
_cell_length_c                   15.5667(5)
_cell_angle_alpha                80.452(2)
_cell_angle_beta                 85.284(2)
_cell_angle_gamma                79.065(2)
_cell_volume                     865.19(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4451
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1244
_exptl_absorpt_coefficient_mu    44.305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0434
_exptl_absorpt_correction_T_max  0.0848
_exptl_absorpt_process_details   sadabs

_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            11066
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         27.50
_reflns_number_total             3948
_reflns_number_gt                3481
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0153P)²+86.8479P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00074(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3948
_refine_ls_number_parameters     287
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1100
_refine_ls_wR_factor_gt          0.1071
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 1.0000 0.0000 1.0000 0.0203(2) Uani 1 2 d S . 1
Pb2 Pb 0.23576(7) 0.64083(7) 0.49474(4) 0.01159(15) Uani 1 1 d . . 1
Pb3 Pb 0.60641(7) 0.69710(7) 0.99530(4) 0.01054(15) Uani 1 1 d . . 1
Pb4 Pb 0.41031(9) 0.67505(8) 0.75075(4) 0.01893(16) Uani 1 1 d . . 1
Pb5 Pb 0.83426(9) 1.00097(9) 0.75184(4) 0.02400(18) Uani 1 1 d . . 1
P1 P 1.0313(4) 0.5975(4) 0.8778(2) 0.0049(6) Uani 1 1 d U A 1
P2 P 0.7862(5) 0.3639(5) 0.8528(2) 0.0076(7) Uani 1 1 d . A 1
P3 P 0.3315(5) 1.0354(4) 0.8409(2) 0.0061(6) Uani 1 1 d . . 1
P4 P 0.3893(5) 1.2596(4) 0.6740(2) 0.0058(6) Uani 1 1 d U . 1
P5 P 0.1824(5) 1.0448(4) 0.5889(2) 0.0059(6) Uani 1 1 d U . 1
P6 P 0.2750(5) 1.2631(5) 0.4244(2) 0.0060(6) Uani 1 1 d . . 1
O1 O 1.0394(14) 0.6516(13) 0.7792(7) 0.013(2) Uani 1 1 d U A 1
O2 O 0.8958(13) 0.7366(13) 0.9217(7) 0.0097(19) Uani 1 1 d . A 1
O3 O 1.2223(13) 0.5549(14) 0.9137(7) 0.012(2) Uani 1 1 d . . 1
O4 O 0.9531(13) 0.4136(12) 0.8988(6) 0.0077(18) Uani 1 1 d . A 1
O5 O 0.7655(15) 0.1792(13) 0.8994(8) 0.017(2) Uani 1 1 d . A 1
O6 O 0.6182(14) 0.5019(14) 0.8716(8) 0.018(2) Uani 1 1 d . A 1
O7 O 0.3225(14) 1.2027(13) 0.3374(7) 0.012(2) Uani 1 1 d U . 1
O8 O 0.0917(13) 1.3901(12) 0.4280(6) 0.0084(19) Uani 1 1 d U . 1
O9 O 0.4245(14) 1.3362(14) 0.4582(7) 0.014(2) Uani 1 1 d . . 1
O10 O 0.2474(14) 1.0795(12) 0.4895(6) 0.0091(19) Uani 1 1 d . . 1
O11 O 0.0019(13) 1.1600(15) 0.6072(7) 0.016(2) Uani 1 1 d . . 1
O12 O 0.1924(15) 0.8495(13) 0.6150(7) 0.014(2) Uani 1 1 d . . 1
O13 O 0.3397(13) 1.0937(13) 0.6391(7) 0.0100(19) Uani 1 1 d U . 1
O14 O 0.2608(14) 1.4284(13) 0.6443(7) 0.012(2) Uani 1 1 d . . 1
O15 O 0.3505(14) 1.2195(13) 0.7770(7) 0.012(2) Uani 1 1 d U . 1
O16 O 0.5880(14) 1.2525(14) 0.6561(7) 0.015(2) Uani 1 1 d . . 1
O17 O 0.1672(16) 0.9699(16) 0.8180(8) 0.023(3) Uani 1 1 d U . 1
O18 O 0.5092(15) 0.9055(14) 0.8269(8) 0.018(2) Uani 1 1 d . . 1
O19 O 0.3079(15) 1.0864(14) 0.9312(8) 0.017(2) Uani 1 1 d U . 1
O20 O 0.8432(17) 0.3610(16) 0.7593(7) 0.021(3) Uani 1 1 d . A 1
Li1 Li 1.000(3) 0.506(4) 0.692(2) 0.018(6) Uani 1 1 d . . 1


_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 O5 2.493(11) 2_757 ?
Pb1 O5 2.493(11) . ?
Pb1 O19 2.598(11) 1_645 ?
Pb1 O19 2.598(11) 2_667 ?
Pb2 O11 2.573(11) 2_576 ?
Pb2 O14 2.618(10) 1_545 ?
Pb2 O9 2.631(11) 1_545 ?
Pb2 O12 2.633(10) . ?
Pb2 O8 2.654(9) 2_576 ?
Pb2 O16 2.677(11) 2_676 ?
Pb2 O9 2.727(10) 2_676 ?
Pb2 Li1 3.51(3) 1_455 ?
Pb3 O19 2.386(11) 2_677 ?
Pb3 O2 2.396(10) . ?
Pb3 O3 2.423(10) 2_767 ?
Pb3 O6 2.625(12) . ?
Pb3 Pb3 3.6731(10) 2_667 ?
Pb4 O18 2.545(12) . ?
Pb4 O7 2.558(10) 2_676 ?
Pb4 O6 2.563(11) . ?
Pb5 O17 2.707(12) 1_655 ?
Pb5 O11 2.708(11) 1_655 ?
Pb5 O7 2.732(10) 2_676 ?
Pb5 O16 2.737(11) . ?
P1 O1 1.522(11) . ?
P1 O3 1.523(10) . ?
P1 O2 1.536(9) . ?
P1 O4 1.614(10) . ?
P2 O20 1.485(11) . ?
P2 O6 1.523(11) . ?
P2 O5 1.523(11) . ?
P2 O4 1.616(10) . ?
P3 O17 1.495(13) . ?
P3 O19 1.509(12) . ?
P3 O18 1.523(11) . ?
P3 O15 1.621(11) . ?
P4 O16 1.469(11) . ?
P4 O14 1.494(10) . ?
P4 O13 1.590(10) . ?
P4 O15 1.595(11) . ?
P5 O12 1.491(10) . ?
P5 O11 1.496(10) . ?
P5 O10 1.577(10) . ?
P5 O13 1.591(11) . ?
P6 O7 1.498(11) . ?
P6 O9 1.503(11) . ?
P6 O8 1.523(10) . ?
P6 O10 1.641(10) . ?
P6 Li1 2.96(3) 2_676 ?
O1 Li1 1.98(3) . ?
O3 Pb3 2.423(10) 2_767 ?
O7 Pb4 2.558(10) 2_676 ?
O7 Pb5 2.732(10) 2_676 ?
O8 Li1 2.02(3) 2_676 ?
O8 Pb2 2.654(9) 2_576 ?
O9 Pb2 2.631(11) 1_565 ?
O9 Pb2 2.727(10) 2_676 ?
O11 Pb2 2.573(11) 2_576 ?
O11 Pb5 2.708(11) 1_455 ?
O14 Li1 2.03(3) 1_465 ?
O14 Pb2 2.618(10) 1_565 ?
O16 Pb2 2.677(11) 2_676 ?
O17 Pb5 2.707(12) 1_455 ?
O19 Pb3 2.386(11) 2_677 ?
O19 Pb1 2.598(11) 1_465 ?
O20 Li1 1.90(3) . ?
Li1 O8 2.02(3) 2_676 ?
Li1 O14 2.03(3) 1_645 ?
Li1 P6 2.96(3) 2_676 ?
Li1 Pb2 3.51(3) 1_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
O5 Pb1 O5 180.0(4) 2_757 . ?
O5 Pb1 O19 76.2(4) 2_757 1_645 ?
O5 Pb1 O19 103.8(4) . 1_645 ?
O5 Pb1 O19 103.8(4) 2_757 2_667 ?
O5 Pb1 O19 76.2(4) . 2_667 ?
O19 Pb1 O19 180.000(2) 1_645 2_667 ?
O11 Pb2 O14 141.8(3) 2_576 1_545 ?
O11 Pb2 O9 122.5(3) 2_576 1_545 ?
O14 Pb2 O9 74.8(3) 1_545 1_545 ?
O11 Pb2 O12 96.1(3) 2_576 . ?
O14 Pb2 O12 74.2(3) 1_545 . ?
O9 Pb2 O12 141.5(3) 1_545 . ?
O11 Pb2 O8 74.0(3) 2_576 2_576 ?
O14 Pb2 O8 67.8(3) 1_545 2_576 ?
O9 Pb2 O8 112.7(3) 1_545 2_576 ?
O12 Pb2 O8 75.4(3) . 2_576 ?
O11 Pb2 O16 71.8(3) 2_576 2_676 ?
O14 Pb2 O16 145.7(3) 1_545 2_676 ?
O9 Pb2 O16 78.9(3) 1_545 2_676 ?
O12 Pb2 O16 117.3(3) . 2_676 ?
O8 Pb2 O16 144.4(3) 2_576 2_676 ?
O11 Pb2 O9 134.8(3) 2_576 2_676 ?
O14 Pb2 O9 78.2(3) 1_545 2_676 ?
O9 Pb2 O9 79.8(3) 1_545 2_676 ?
O12 Pb2 O9 71.9(3) . 2_676 ?
O8 Pb2 O9 137.9(3) 2_576 2_676 ?
O16 Pb2 O9 75.9(3) 2_676 2_676 ?
O11 Pb2 Li1 107.5(5) 2_576 1_455 ?
O14 Pb2 Li1 35.1(5) 1_545 1_455 ?
O9 Pb2 Li1 101.8(5) 1_545 1_455 ?
O12 Pb2 Li1 62.3(5) . 1_455 ?
O8 Pb2 Li1 34.9(5) 2_576 1_455 ?
O16 Pb2 Li1 179.2(5) 2_676 1_455 ?
O9 Pb2 Li1 104.6(5) 2_676 1_455 ?
O19 Pb3 O2 78.2(4) 2_677 . ?
O19 Pb3 O3 94.6(4) 2_677 2_767 ?
O2 Pb3 O3 86.5(3) . 2_767 ?
O19 Pb3 O6 156.8(4) 2_677 . ?
O2 Pb3 O6 79.4(3) . . ?
O3 Pb3 O6 89.8(3) 2_767 . ?
O19 Pb3 Pb3 149.0(3) 2_677 2_667 ?
O2 Pb3 Pb3 125.1(2) . 2_667 ?
O3 Pb3 Pb3 69.7(2) 2_767 2_667 ?
O6 Pb3 Pb3 53.1(3) . 2_667 ?
O18 Pb4 O7 70.1(3) . 2_676 ?
O18 Pb4 O6 73.5(3) . . ?
O7 Pb4 O6 92.6(4) 2_676 . ?
O17 Pb5 O11 82.8(4) 1_655 1_655 ?
O17 Pb5 O7 134.7(3) 1_655 2_676 ?
O11 Pb5 O7 94.1(3) 1_655 2_676 ?
O17 Pb5 O16 138.9(3) 1_655 . ?
O11 Pb5 O16 68.8(3) 1_655 . ?
O7 Pb5 O16 78.2(3) 2_676 . ?
O1 P1 O3 111.6(6) . . ?
O1 P1 O2 110.6(6) . . ?
O3 P1 O2 113.9(6) . . ?
O1 P1 O4 107.4(6) . . ?
O3 P1 O4 105.4(6) . . ?
O2 P1 O4 107.4(5) . . ?
O20 P2 O6 115.9(7) . . ?
O20 P2 O5 111.2(7) . . ?
O6 P2 O5 111.2(6) . . ?
O20 P2 O4 107.5(6) . . ?
O6 P2 O4 105.5(6) . . ?
O5 P2 O4 104.7(6) . . ?
O17 P3 O19 111.8(7) . . ?
O17 P3 O18 111.9(7) . . ?
O19 P3 O18 112.9(7) . . ?
O17 P3 O15 109.0(6) . . ?
O19 P3 O15 104.2(6) . . ?
O18 P3 O15 106.5(6) . . ?
O16 P4 O14 119.0(6) . . ?
O16 P4 O13 106.6(6) . . ?
O14 P4 O13 112.4(6) . . ?
O16 P4 O15 108.3(6) . . ?
O14 P4 O15 105.3(6) . . ?
O13 P4 O15 104.2(6) . . ?
O12 P5 O11 116.4(7) . . ?
O12 P5 O10 107.9(6) . . ?
O11 P5 O10 111.6(6) . . ?
O12 P5 O13 105.3(6) . . ?
O11 P5 O13 110.3(6) . . ?
O10 P5 O13 104.6(6) . . ?
O7 P6 O9 114.2(6) . . ?
O7 P6 O8 113.3(6) . . ?
O9 P6 O8 111.0(6) . . ?
O7 P6 O10 103.2(6) . . ?
O9 P6 O10 108.1(6) . . ?
O8 P6 O10 106.2(5) . . ?
O7 P6 Li1 75.5(7) . 2_676 ?
O9 P6 Li1 121.2(7) . 2_676 ?
O8 P6 Li1 39.1(7) . 2_676 ?
O10 P6 Li1 126.5(6) . 2_676 ?
P1 O1 Li1 126.4(10) . . ?
P1 O2 Pb3 126.4(6) . . ?
P1 O3 Pb3 134.7(6) . 2_767 ?
P1 O4 P2 126.7(6) . . ?
P2 O5 Pb1 121.3(6) . . ?
P2 O6 Pb4 121.9(7) . . ?
P2 O6 Pb3 122.2(6) . . ?
Pb4 O6 Pb3 109.0(4) . . ?
P6 O7 Pb4 115.2(5) . 2_676 ?
P6 O7 Pb5 132.4(6) . 2_676 ?
Pb4 O7 Pb5 112.3(4) 2_676 2_676 ?
P6 O8 Li1 112.5(9) . 2_676 ?
P6 O8 Pb2 133.7(5) . 2_576 ?
Li1 O8 Pb2 96.3(8) 2_676 2_576 ?
P6 O9 Pb2 99.9(5) . 1_565 ?
P6 O9 Pb2 159.9(6) . 2_676 ?
Pb2 O9 Pb2 100.2(3) 1_565 2_676 ?
P5 O10 P6 131.5(6) . . ?
P5 O11 Pb2 131.8(6) . 2_576 ?
P5 O11 Pb5 108.8(6) . 1_455 ?
Pb2 O11 Pb5 111.0(3) 2_576 1_455 ?
P5 O12 Pb2 119.9(6) . . ?
P4 O13 P5 139.6(7) . . ?
P4 O14 Li1 127.1(10) . 1_465 ?
P4 O14 Pb2 132.1(6) . 1_565 ?
Li1 O14 Pb2 97.2(9) 1_465 1_565 ?
P4 O15 P3 130.9(7) . . ?
P4 O16 Pb2 128.0(6) . 2_676 ?
P4 O16 Pb5 120.4(6) . . ?
Pb2 O16 Pb5 107.1(3) 2_676 . ?
P3 O17 Pb5 155.5(7) . 1_455 ?
P3 O18 Pb4 103.9(6) . . ?
P3 O19 Pb3 138.0(7) . 2_677 ?
P3 O19 Pb1 106.7(6) . 1_465 ?
Pb3 O19 Pb1 110.2(4) 2_677 1_465 ?
P2 O20 Li1 125.3(11) . . ?
O20 Li1 O1 100.1(14) . . ?
O20 Li1 O8 113.0(13) . 2_676 ?
O1 Li1 O8 123.7(15) . 2_676 ?
O20 Li1 O14 127.5(15) . 1_645 ?
O1 Li1 O14 101.6(12) . 1_645 ?
O8 Li1 O14 92.9(13) 2_676 1_645 ?
O20 Li1 P6 98.8(10) . 2_676 ?
O1 Li1 P6 105.7(11) . 2_676 ?
O8 Li1 P6 28.3(5) 2_676 2_676 ?
O14 Li1 P6 119.8(13) 1_645 2_676 ?
O20 Li1 Pb2 150.8(13) . 1_655 ?
O1 Li1 Pb2 109.0(10) . 1_655 ?
O8 Li1 Pb2 48.7(7) 2_676 1_655 ?
O14 Li1 Pb2 47.7(7) 1_645 1_655 ?
P6 Li1 Pb2 72.8(6) 2_676 1_655 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         3.873
_refine_diff_density_min         -6.277
_refine_diff_density_rms         0.533
####################################################################### 
# 
# 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_001
_database_code_depnum_ccdc_archive 'CCDC 1531101'
_audit_update_record             
;
2017-02-06 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba7 Li2 O40 P12 Pb2'
_chemical_formula_weight         2401.28

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   7.5485(2)
_cell_length_b                   7.8382(2)
_cell_length_c                   15.8290(4)
_cell_angle_alpha                80.262(2)
_cell_angle_beta                 84.733(2)
_cell_angle_gamma                78.558(2)
_cell_volume                     903.06(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5465
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1062
_exptl_absorpt_coefficient_mu    17.449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2033
_exptl_absorpt_correction_T_max  0.2568
_exptl_absorpt_process_details   sadabs

_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            11556
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         27.52
_reflns_number_total             4126
_reflns_number_gt                3798
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0509P)²+18.5747P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00060(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4126
_refine_ls_number_parameters     287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.1019
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.011(2) 0.490(2) 0.3088(11) 0.021(3) Uani 1 1 d . . .
Ba1 Ba 1.0000 1.0000 0.0000 0.01660(18) Uani 1 2 d S . .
Pb2 Pb 0.60712(5) 0.69990(5) -0.00395(2) 0.02000(13) Uani 1 1 d . . .
Ba3 Ba 0.58991(7) 0.33824(7) 0.25286(3) 0.01220(13) Uani 1 1 d . . .
Ba4 Ba 0.23794(6) 0.64856(6) 0.49307(3) 0.00886(13) Uani 1 1 d . . .
Ba5 Ba 0.16259(6) 0.00850(7) 0.24487(3) 0.01106(13) Uani 1 1 d . . .
P1 P 1.0290(3) 0.5900(3) -0.12323(14) 0.0089(4) Uani 1 1 d . . .
P2 P 0.7270(3) 0.7428(3) 0.57504(14) 0.0086(4) Uani 1 1 d . . .
P3 P 0.8176(3) 0.9504(3) 0.40736(14) 0.0089(4) Uani 1 1 d . . .
P4 P 0.6155(3) 0.7421(3) 0.32358(14) 0.0089(4) Uani 1 1 d . . .
P5 P 0.6665(3) 0.9684(3) 0.15862(14) 0.0102(4) Uani 1 1 d . . .
P6 P 0.7765(3) 0.3678(3) -0.14545(15) 0.0113(4) Uani 1 1 d . . .
O1 O 0.9481(8) 0.4095(8) -0.1019(4) 0.0122(12) Uani 1 1 d . . .
O2 O 0.9053(8) 0.6139(8) 0.5709(4) 0.0142(12) Uani 1 1 d . . .
O3 O 0.7558(8) 0.9208(8) 0.5059(4) 0.0135(12) Uani 1 1 d . . .
O4 O 0.8987(8) 0.7307(8) -0.0810(4) 0.0147(12) Uani 1 1 d . . .
O5 O 0.6570(9) 0.7834(8) 0.2219(4) 0.0159(13) Uani 1 1 d . . .
O6 O 0.4891(9) 1.0913(9) 0.1731(5) 0.0195(14) Uani 1 1 d . . .
O7 O 0.9913(9) 0.8330(9) 0.3884(4) 0.0178(13) Uani 1 1 d . . .
O8 O 0.8120(9) 1.1431(8) 0.3808(4) 0.0167(13) Uani 1 1 d . . .
O9 O 0.6842(9) 0.8117(9) 0.6591(4) 0.0169(13) Uani 1 1 d . . .
O10 O 0.4189(8) 0.7469(9) 0.3414(4) 0.0189(14) Uani 1 1 d . . .
O11 O 0.6607(8) 0.9042(8) 0.3600(4) 0.0131(12) Uani 1 1 d . . .
O12 O 1.2151(8) 0.5426(9) -0.0866(4) 0.0171(13) Uani 1 1 d . . .
O13 O 1.0410(8) 0.6437(8) -0.2200(4) 0.0129(12) Uani 1 1 d . . .
O14 O 0.7674(9) 0.1791(9) -0.1053(5) 0.0201(14) Uani 1 1 d . . .
O15 O 0.6106(9) 0.4946(9) -0.1163(5) 0.0219(15) Uani 1 1 d . . .
O16 O 0.5750(8) 0.6711(8) 0.5459(4) 0.0165(13) Uani 1 1 d . . .
O17 O 0.7388(9) 0.5721(8) 0.3526(4) 0.0157(13) Uani 1 1 d . . .
O18 O 0.8120(11) 0.3891(11) -0.2400(5) 0.0295(18) Uani 1 1 d . . .
O19 O 0.6907(10) 0.9173(9) 0.0695(4) 0.0226(15) Uani 1 1 d . . .
O20 O 0.8264(9) 1.0360(9) 0.1809(5) 0.0210(14) 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
Li1 O18 1.938(19) 2_665 ?
Li1 O13 1.997(18) 2_665 ?
Li1 O2 2.044(17) 2_666 ?
Li1 O17 2.118(18) 1_455 ?
Li1 P2 2.952(16) 2_666 ?
Li1 P6 3.078(17) 2_665 ?
Li1 Ba4 3.622(17) 2_566 ?
Li1 Ba3 3.831(15) 1_455 ?
Li1 Ba5 3.991(18) . ?
Li1 Ba4 3.997(15) . ?
Ba1 O14 2.569(7) 2_765 ?
Ba1 O14 2.569(7) 1_565 ?
Ba1 O19 2.640(7) . ?
Ba1 O19 2.640(7) 2_775 ?
Ba1 O4 2.902(6) 2_775 ?
Ba1 O4 2.902(6) . ?
Ba1 O20 3.071(7) . ?
Ba1 O20 3.071(7) 2_775 ?
Ba1 O1 3.305(6) 2_765 ?
Ba1 O1 3.305(6) 1_565 ?
Ba1 P5 3.403(2) 2_775 ?
Ba1 P6 3.605(2) 2_765 ?
Pb2 O19 2.426(7) . ?
Pb2 O12 2.427(7) 2_765 ?
Pb2 O4 2.451(6) . ?
Pb2 O15 2.587(7) . ?
Ba3 O9 2.736(6) 2_666 ?
Ba3 O6 2.741(7) 1_545 ?
Ba3 O15 2.746(7) 2_665 ?
Ba3 O8 2.794(7) 1_545 ?
Ba3 O13 2.814(6) 2_765 ?
Ba3 O20 2.993(7) 1_545 ?
Ba3 O12 2.994(7) 2_765 ?
Ba3 O17 3.039(6) . ?
Ba3 O16 3.306(7) 2_666 ?
Ba3 P5 3.406(2) 1_545 ?
Ba3 P1 3.460(2) 2_765 ?
Ba3 P2 3.517(2) 2_666 ?
Ba4 O7 2.643(7) 1_455 ?
Ba4 O10 2.723(7) . ?
Ba4 O2 2.736(6) 1_455 ?
Ba4 O17 2.742(6) 2_666 ?
Ba4 O8 2.742(7) 2_676 ?
Ba4 O16 2.759(6) 2_666 ?
Ba4 O16 2.798(6) . ?
Ba4 O2 2.865(6) 2_666 ?
Ba4 P2 3.375(2) 2_666 ?
Ba4 Li1 3.622(17) 2_566 ?
Ba4 P3 3.684(2) 2_676 ?
Ba5 O9 2.707(7) 2_666 ?
Ba5 O6 2.767(6) 1_545 ?
Ba5 O20 2.773(7) 1_445 ?
Ba5 O7 2.799(6) 1_445 ?
Ba5 O14 2.810(7) 2_655 ?
Ba5 O13 2.835(6) 2_665 ?
Ba5 O10 2.862(7) 1_545 ?
Ba5 O4 3.029(7) 2_665 ?
Ba5 O18 3.097(8) 2_655 ?
Ba5 P6 3.505(2) 2_655 ?
Ba5 P1 3.516(2) 2_665 ?
Ba5 P3 3.528(2) 1_445 ?
P1 O13 1.517(6) . ?
P1 O12 1.522(7) . ?
P1 O4 1.526(6) . ?
P1 O1 1.622(6) . ?
P1 Ba3 3.460(2) 2_765 ?
P1 Ba5 3.516(2) 2_665 ?
P2 O9 1.504(7) . ?
P2 O16 1.512(6) . ?
P2 O2 1.518(6) . ?
P2 O3 1.658(6) . ?
P2 Li1 2.952(16) 2_666 ?
P2 Ba4 3.375(2) 2_666 ?
P2 Ba3 3.517(2) 2_666 ?
P3 O7 1.482(7) . ?
P3 O8 1.491(6) . ?
P3 O3 1.578(7) . ?
P3 O11 1.588(6) . ?
P3 Ba5 3.528(2) 1_665 ?
P3 Ba4 3.684(2) 2_676 ?
P4 O10 1.479(6) . ?
P4 O17 1.494(7) . ?
P4 O11 1.587(6) . ?
P4 O5 1.601(7) . ?
P5 O20 1.503(7) . ?
P5 O6 1.510(7) . ?
P5 O19 1.515(7) . ?
P5 O5 1.627(6) . ?
P5 Ba3 3.406(2) 1_565 ?
P6 O18 1.483(7) . ?
P6 O14 1.520(7) . ?
P6 O15 1.525(7) . ?
P6 O1 1.633(6) . ?
P6 Li1 3.078(17) 2_665 ?
P6 Ba5 3.505(2) 2_655 ?
P6 Ba3 3.586(2) 2_665 ?
P6 Ba1 3.605(2) 1_545 ?
O1 Ba1 3.305(6) 1_545 ?
O2 Li1 2.044(17) 2_666 ?
O2 Ba4 2.736(6) 1_655 ?
O2 Ba4 2.865(6) 2_666 ?
O4 Ba5 3.029(7) 2_665 ?
O6 Ba3 2.741(7) 1_565 ?
O6 Ba5 2.767(6) 1_565 ?
O7 Ba4 2.643(7) 1_655 ?
O7 Ba5 2.799(6) 1_665 ?
O8 Ba4 2.742(7) 2_676 ?
O8 Ba3 2.794(7) 1_565 ?
O9 Ba5 2.707(6) 2_666 ?
O9 Ba3 2.736(6) 2_666 ?
O10 Ba5 2.862(7) 1_565 ?
O12 Pb2 2.427(7) 2_765 ?
O12 Ba3 2.994(7) 2_765 ?
O13 Li1 1.997(18) 2_665 ?
O13 Ba3 2.814(6) 2_765 ?
O13 Ba5 2.835(6) 2_665 ?
O14 Ba1 2.569(7) 1_545 ?
O14 Ba5 2.810(7) 2_655 ?
O15 Ba3 2.746(7) 2_665 ?
O16 Ba4 2.759(6) 2_666 ?
O16 Ba3 3.306(7) 2_666 ?
O17 Li1 2.118(18) 1_655 ?
O17 Ba4 2.742(6) 2_666 ?
O18 Li1 1.938(19) 2_665 ?
O18 Ba5 3.097(8) 2_655 ?
O20 Ba5 2.773(7) 1_665 ?
O20 Ba3 2.993(7) 1_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
O18 Li1 O13 97.5(8) 2_665 2_665 ?
O18 Li1 O2 111.9(8) 2_665 2_666 ?
O13 Li1 O2 126.7(10) 2_665 2_666 ?
O18 Li1 O17 133.4(10) 2_665 1_455 ?
O13 Li1 O17 96.8(7) 2_665 1_455 ?
O2 Li1 O17 93.9(7) 2_666 1_455 ?
O18 Li1 P2 95.5(6) 2_665 2_666 ?
O13 Li1 P2 109.2(7) 2_665 2_666 ?
O2 Li1 P2 28.7(3) 2_666 2_666 ?
O17 Li1 P2 120.8(7) 1_455 2_666 ?
O18 Li1 P6 22.4(3) 2_665 2_665 ?
O13 Li1 P6 75.9(5) 2_665 2_665 ?
O2 Li1 P6 130.6(7) 2_666 2_665 ?
O17 Li1 P6 129.8(7) 1_455 2_665 ?
P2 Li1 P6 108.1(5) 2_666 2_665 ?
O18 Li1 Ba4 154.2(7) 2_665 2_566 ?
O13 Li1 Ba4 108.0(6) 2_665 2_566 ?
O2 Li1 Ba4 48.5(4) 2_666 2_566 ?
O17 Li1 Ba4 48.9(4) 1_455 2_566 ?
P2 Li1 Ba4 72.4(4) 2_666 2_566 ?
P6 Li1 Ba4 175.8(6) 2_665 2_566 ?
O18 Li1 Ba3 132.7(7) 2_665 1_455 ?
O13 Li1 Ba3 45.4(4) 2_665 1_455 ?
O2 Li1 Ba3 114.4(7) 2_666 1_455 ?
O17 Li1 Ba3 52.3(4) 1_455 1_455 ?
P2 Li1 Ba3 121.2(5) 2_666 1_455 ?
P6 Li1 Ba3 111.1(4) 2_665 1_455 ?
Ba4 Li1 Ba3 71.6(3) 2_566 1_455 ?
O18 Li1 Ba5 100.8(7) 2_665 . ?
O13 Li1 Ba5 41.8(4) 2_665 . ?
O2 Li1 Ba5 88.1(6) 2_666 . ?
O17 Li1 Ba5 118.9(6) 1_455 . ?
P2 Li1 Ba5 67.4(4) 2_666 . ?
P6 Li1 Ba5 88.5(4) 2_665 . ?
Ba4 Li1 Ba5 95.5(4) 2_566 . ?
Ba3 Li1 Ba5 71.6(3) 1_455 . ?
O18 Li1 Ba4 79.8(5) 2_665 . ?
O13 Li1 Ba4 163.9(8) 2_665 . ?
O2 Li1 Ba4 43.0(4) 2_666 . ?
O17 Li1 Ba4 96.5(6) 1_455 . ?
P2 Li1 Ba4 55.7(3) 2_666 . ?
P6 Li1 Ba4 102.2(4) 2_665 . ?
Ba4 Li1 Ba4 74.5(3) 2_566 . ?
Ba3 Li1 Ba4 144.4(5) 1_455 . ?
Ba5 Li1 Ba4 122.7(4) . . ?
O14 Ba1 O14 180.0(3) 2_765 1_565 ?
O14 Ba1 O19 103.2(2) 2_765 . ?
O14 Ba1 O19 76.8(2) 1_565 . ?
O14 Ba1 O19 76.8(2) 2_765 2_775 ?
O14 Ba1 O19 103.2(2) 1_565 2_775 ?
O19 Ba1 O19 180.0(3) . 2_775 ?
O14 Ba1 O4 77.2(2) 2_765 2_775 ?
O14 Ba1 O4 102.8(2) 1_565 2_775 ?
O19 Ba1 O4 111.14(19) . 2_775 ?
O19 Ba1 O4 68.86(19) 2_775 2_775 ?
O14 Ba1 O4 102.8(2) 2_765 . ?
O14 Ba1 O4 77.2(2) 1_565 . ?
O19 Ba1 O4 68.86(19) . . ?
O19 Ba1 O4 111.14(19) 2_775 . ?
O4 Ba1 O4 180.0(2) 2_775 . ?
O14 Ba1 O20 73.8(2) 2_765 . ?
O14 Ba1 O20 106.2(2) 1_565 . ?
O19 Ba1 O20 51.40(19) . . ?
O19 Ba1 O20 128.60(19) 2_775 . ?
O4 Ba1 O20 64.12(17) 2_775 . ?
O4 Ba1 O20 115.88(17) . . ?
O14 Ba1 O20 106.2(2) 2_765 2_775 ?
O14 Ba1 O20 73.8(2) 1_565 2_775 ?
O19 Ba1 O20 128.60(19) . 2_775 ?
O19 Ba1 O20 51.40(19) 2_775 2_775 ?
O4 Ba1 O20 115.88(17) 2_775 2_775 ?
O4 Ba1 O20 64.12(17) . 2_775 ?
O20 Ba1 O20 180.000(1) . 2_775 ?
O14 Ba1 O1 47.94(18) 2_765 2_765 ?
O14 Ba1 O1 132.06(18) 1_565 2_765 ?
O19 Ba1 O1 67.80(19) . 2_765 ?
O19 Ba1 O1 112.20(19) 2_775 2_765 ?
O4 Ba1 O1 119.27(17) 2_775 2_765 ?
O4 Ba1 O1 60.73(17) . 2_765 ?
O20 Ba1 O1 75.81(17) . 2_765 ?
O20 Ba1 O1 104.19(17) 2_775 2_765 ?
O14 Ba1 O1 132.06(18) 2_765 1_565 ?
O14 Ba1 O1 47.94(18) 1_565 1_565 ?
O19 Ba1 O1 112.20(19) . 1_565 ?
O19 Ba1 O1 67.80(19) 2_775 1_565 ?
O4 Ba1 O1 60.73(17) 2_775 1_565 ?
O4 Ba1 O1 119.27(17) . 1_565 ?
O20 Ba1 O1 104.19(17) . 1_565 ?
O20 Ba1 O1 75.81(17) 2_775 1_565 ?
O1 Ba1 O1 180.0 2_765 1_565 ?
O14 Ba1 P5 90.53(16) 2_765 2_775 ?
O14 Ba1 P5 89.47(16) 1_565 2_775 ?
O19 Ba1 P5 154.76(15) . 2_775 ?
O19 Ba1 P5 25.24(15) 2_775 2_775 ?
O4 Ba1 P5 92.33(13) 2_775 2_775 ?
O4 Ba1 P5 87.67(13) . 2_775 ?
O20 Ba1 P5 153.80(12) . 2_775 ?
O20 Ba1 P5 26.20(12) 2_775 2_775 ?
O1 Ba1 P5 109.37(11) 2_765 2_775 ?
O1 Ba1 P5 70.63(11) 1_565 2_775 ?
O14 Ba1 P6 21.06(15) 2_765 2_765 ?
O14 Ba1 P6 158.94(15) 1_565 2_765 ?
O19 Ba1 P6 87.17(16) . 2_765 ?
O19 Ba1 P6 92.83(16) 2_775 2_765 ?
O4 Ba1 P6 95.58(13) 2_775 2_765 ?
O4 Ba1 P6 84.42(13) . 2_765 ?
O20 Ba1 P6 72.70(13) . 2_765 ?
O20 Ba1 P6 107.30(13) 2_775 2_765 ?
O1 Ba1 P6 26.89(11) 2_765 2_765 ?
O1 Ba1 P6 153.11(11) 1_565 2_765 ?
P5 Ba1 P6 100.04(5) 2_775 2_765 ?
O19 Pb2 O12 92.4(2) . 2_765 ?
O19 Pb2 O4 80.2(2) . . ?
O12 Pb2 O4 84.5(2) 2_765 . ?
O19 Pb2 O15 160.5(2) . . ?
O12 Pb2 O15 89.3(2) 2_765 . ?
O4 Pb2 O15 80.6(2) . . ?
O9 Ba3 O6 66.42(19) 2_666 1_545 ?
O9 Ba3 O15 95.0(2) 2_666 2_665 ?
O6 Ba3 O15 70.7(2) 1_545 2_665 ?
O9 Ba3 O8 86.59(19) 2_666 1_545 ?
O6 Ba3 O8 104.8(2) 1_545 1_545 ?
O15 Ba3 O8 174.03(19) 2_665 1_545 ?
O9 Ba3 O13 151.59(19) 2_666 2_765 ?
O6 Ba3 O13 112.69(18) 1_545 2_765 ?
O15 Ba3 O13 111.82(19) 2_665 2_765 ?
O8 Ba3 O13 65.81(18) 1_545 2_765 ?
O9 Ba3 O20 102.90(18) 2_666 1_545 ?
O6 Ba3 O20 51.65(18) 1_545 1_545 ?
O15 Ba3 O20 102.3(2) 2_665 1_545 ?
O8 Ba3 O20 71.73(19) 1_545 1_545 ?
O13 Ba3 O20 63.36(18) 2_765 1_545 ?
O9 Ba3 O12 150.15(18) 2_666 2_765 ?
O6 Ba3 O12 87.46(19) 1_545 2_765 ?
O15 Ba3 O12 61.40(19) 2_665 2_765 ?
O8 Ba3 O12 115.14(18) 1_545 2_765 ?
O13 Ba3 O12 51.26(17) 2_765 2_765 ?
O20 Ba3 O12 68.11(18) 1_545 2_765 ?
O9 Ba3 O17 113.62(18) 2_666 . ?
O6 Ba3 O17 172.36(19) 1_545 . ?
O15 Ba3 O17 116.58(18) 2_665 . ?
O8 Ba3 O17 67.74(17) 1_545 . ?
O13 Ba3 O17 63.32(17) 2_765 . ?
O20 Ba3 O17 122.27(17) 1_545 . ?
O12 Ba3 O17 94.22(18) 2_765 . ?
O9 Ba3 O16 48.38(17) 2_666 2_666 ?
O6 Ba3 O16 113.06(18) 1_545 2_666 ?
O15 Ba3 O16 122.39(18) 2_665 2_666 ?
O8 Ba3 O16 62.71(18) 1_545 2_666 ?
O13 Ba3 O16 117.23(16) 2_765 2_666 ?
O20 Ba3 O16 125.37(17) 1_545 2_666 ?
O12 Ba3 O16 159.42(17) 2_765 2_666 ?
O17 Ba3 O16 65.66(16) . 2_666 ?
O9 Ba3 P5 82.87(14) 2_666 1_545 ?
O6 Ba3 P5 25.63(14) 1_545 1_545 ?
O15 Ba3 P5 87.58(14) 2_665 1_545 ?
O8 Ba3 P5 86.89(14) 1_545 1_545 ?
O13 Ba3 P5 88.80(13) 2_765 1_545 ?
O20 Ba3 P5 26.15(13) 1_545 1_545 ?
O12 Ba3 P5 78.44(13) 2_765 1_545 ?
O17 Ba3 P5 147.81(13) . 1_545 ?
O16 Ba3 P5 120.73(12) 2_666 1_545 ?
O9 Ba3 P1 163.50(14) 2_666 2_765 ?
O6 Ba3 P1 99.19(14) 1_545 2_765 ?
O15 Ba3 P1 87.27(15) 2_665 2_765 ?
O8 Ba3 P1 89.62(14) 1_545 2_765 ?
O13 Ba3 P1 25.42(12) 2_765 2_765 ?
O20 Ba3 P1 60.72(13) 1_545 2_765 ?
O12 Ba3 P1 26.01(13) 2_765 2_765 ?
O17 Ba3 P1 79.50(13) . 2_765 ?
O16 Ba3 P1 141.37(11) 2_666 2_765 ?
P5 Ba3 P1 80.89(5) 1_545 2_765 ?
O9 Ba3 P2 23.90(14) 2_666 2_666 ?
O6 Ba3 P2 90.26(14) 1_545 2_666 ?
O15 Ba3 P2 105.62(15) 2_665 2_666 ?
O8 Ba3 P2 78.00(14) 1_545 2_666 ?
O13 Ba3 P2 140.71(13) 2_765 2_666 ?
O20 Ba3 P2 119.86(13) 1_545 2_666 ?
O12 Ba3 P2 166.81(13) 2_765 2_666 ?
O17 Ba3 P2 89.76(13) . 2_666 ?
O16 Ba3 P2 25.36(11) 2_666 2_666 ?
P5 Ba3 P2 104.53(5) 1_545 2_666 ?
P1 Ba3 P2 166.05(5) 2_765 2_666 ?
O7 Ba4 O10 73.42(19) 1_455 . ?
O7 Ba4 O2 72.53(19) 1_455 1_455 ?
O10 Ba4 O2 144.64(19) . 1_455 ?
O7 Ba4 O17 139.92(19) 1_455 2_666 ?
O10 Ba4 O17 144.95(19) . 2_666 ?
O2 Ba4 O17 67.47(19) 1_455 2_666 ?
O7 Ba4 O8 99.6(2) 1_455 2_676 ?
O10 Ba4 O8 120.02(19) . 2_676 ?
O2 Ba4 O8 75.22(19) 1_455 2_676 ?
O17 Ba4 O8 72.89(18) 2_666 2_676 ?
O7 Ba4 O16 118.3(2) 1_455 2_666 ?
O10 Ba4 O16 78.0(2) . 2_666 ?
O2 Ba4 O16 110.50(18) 1_455 2_666 ?
O17 Ba4 O16 75.0(2) 2_666 2_666 ?
O8 Ba4 O16 141.86(19) 2_676 2_666 ?
O7 Ba4 O16 139.0(2) 1_455 . ?
O10 Ba4 O16 77.7(2) . . ?
O2 Ba4 O16 136.37(19) 1_455 . ?
O17 Ba4 O16 76.96(19) 2_666 . ?
O8 Ba4 O16 70.7(2) 2_676 . ?
O16 Ba4 O16 82.49(19) 2_666 . ?
O7 Ba4 O2 76.0(2) 1_455 2_666 ?
O10 Ba4 O2 93.98(19) . 2_666 ?
O2 Ba4 O2 68.8(2) 1_455 2_666 ?
O17 Ba4 O2 87.22(18) 2_666 2_666 ?
O8 Ba4 O2 143.38(18) 2_676 2_666 ?
O16 Ba4 O2 52.73(17) 2_666 2_666 ?
O16 Ba4 O2 135.10(18) . 2_666 ?
O7 Ba4 P2 97.68(15) 1_455 2_666 ?
O10 Ba4 P2 85.60(15) . 2_666 ?
O2 Ba4 P2 89.72(14) 1_455 2_666 ?
O17 Ba4 P2 79.98(14) 2_666 2_666 ?
O8 Ba4 P2 152.35(13) 2_676 2_666 ?
O16 Ba4 P2 26.15(13) 2_666 2_666 ?
O16 Ba4 P2 108.58(14) . 2_666 ?
O2 Ba4 P2 26.58(13) 2_666 2_666 ?
O7 Ba4 Li1 105.6(3) 1_455 2_566 ?
O10 Ba4 Li1 178.1(3) . 2_566 ?
O2 Ba4 Li1 34.0(3) 1_455 2_566 ?
O17 Ba4 Li1 35.6(3) 2_666 2_566 ?
O8 Ba4 Li1 61.6(3) 2_676 2_566 ?
O16 Ba4 Li1 101.2(3) 2_666 2_566 ?
O16 Ba4 Li1 103.9(3) . 2_566 ?
O2 Ba4 Li1 84.2(3) 2_666 2_566 ?
P2 Ba4 Li1 93.0(3) 2_666 2_566 ?
O7 Ba4 P3 85.69(15) 1_455 2_676 ?
O10 Ba4 P3 101.07(15) . 2_676 ?
O2 Ba4 P3 85.64(14) 1_455 2_676 ?
O17 Ba4 P3 93.62(14) 2_666 2_676 ?
O8 Ba4 P3 20.95(13) 2_676 2_676 ?
O16 Ba4 P3 153.81(13) 2_666 2_676 ?
O16 Ba4 P3 71.87(14) . 2_676 ?
O2 Ba4 P3 151.92(13) 2_666 2_676 ?
P2 Ba4 P3 173.18(5) 2_666 2_676 ?
Li1 Ba4 P3 80.4(3) 2_566 2_676 ?
O7 Ba4 Li1 51.5(3) 1_455 . ?
O10 Ba4 Li1 72.7(3) . . ?
O2 Ba4 Li1 78.9(3) 1_455 . ?
O17 Ba4 Li1 116.1(3) 2_666 . ?
O8 Ba4 Li1 146.3(3) 2_676 . ?
O16 Ba4 Li1 68.2(3) 2_666 . ?
O16 Ba4 Li1 141.7(3) . . ?
O2 Ba4 Li1 29.1(3) 2_666 . ?
P2 Ba4 Li1 46.3(3) 2_666 . ?
Li1 Ba4 Li1 105.5(3) 2_566 . ?
P3 Ba4 Li1 137.0(3) 2_676 . ?
O9 Ba5 O6 66.4(2) 2_666 1_545 ?
O9 Ba5 O20 136.9(2) 2_666 1_445 ?
O6 Ba5 O20 133.7(2) 1_545 1_445 ?
O9 Ba5 O7 93.09(19) 2_666 1_445 ?
O6 Ba5 O7 144.9(2) 1_545 1_445 ?
O20 Ba5 O7 80.9(2) 1_445 1_445 ?
O9 Ba5 O14 142.97(19) 2_666 2_655 ?
O6 Ba5 O14 77.4(2) 1_545 2_655 ?
O20 Ba5 O14 75.3(2) 1_445 2_655 ?
O7 Ba5 O14 113.41(19) 1_445 2_655 ?
O9 Ba5 O13 74.80(19) 2_666 2_665 ?
O6 Ba5 O13 96.81(19) 1_545 2_665 ?
O20 Ba5 O13 65.97(19) 1_445 2_665 ?
O7 Ba5 O13 105.15(18) 1_445 2_665 ?
O14 Ba5 O13 118.86(19) 2_655 2_665 ?
O9 Ba5 O10 75.0(2) 2_666 1_545 ?
O6 Ba5 O10 77.94(19) 1_545 1_545 ?
O20 Ba5 O10 138.16(19) 1_445 1_545 ?
O7 Ba5 O10 69.04(19) 1_445 1_545 ?
O14 Ba5 O10 90.3(2) 2_655 1_545 ?
O13 Ba5 O10 148.79(19) 2_665 1_545 ?
O9 Ba5 O4 101.89(18) 2_666 2_665 ?
O6 Ba5 O4 70.06(19) 1_545 2_665 ?
O20 Ba5 O4 66.17(18) 1_445 2_665 ?
O7 Ba5 O4 144.55(17) 1_445 2_665 ?
O14 Ba5 O4 71.67(18) 2_655 2_665 ?
O13 Ba5 O4 50.30(16) 2_665 2_665 ?
O10 Ba5 O4 145.85(18) 1_545 2_665 ?
O9 Ba5 O18 133.3(2) 2_666 2_655 ?
O6 Ba5 O18 106.3(2) 1_545 2_655 ?
O20 Ba5 O18 83.1(2) 1_445 2_655 ?
O7 Ba5 O18 66.34(19) 1_445 2_655 ?
O14 Ba5 O18 49.85(19) 2_655 2_655 ?
O13 Ba5 O18 149.06(19) 2_665 2_655 ?
O10 Ba5 O18 58.72(19) 1_545 2_655 ?
O4 Ba5 O18 119.35(18) 2_665 2_655 ?
O9 Ba5 P6 145.29(15) 2_666 2_655 ?
O6 Ba5 P6 92.27(15) 1_545 2_655 ?
O20 Ba5 P6 77.73(15) 1_445 2_655 ?
O7 Ba5 P6 89.81(15) 1_445 2_655 ?
O14 Ba5 P6 24.87(14) 2_655 2_655 ?
O13 Ba5 P6 137.31(13) 2_665 2_655 ?
O10 Ba5 P6 73.90(14) 1_545 2_655 ?
O4 Ba5 P6 95.39(12) 2_665 2_655 ?
O18 Ba5 P6 24.99(14) 2_655 2_655 ?
O9 Ba5 P1 89.42(15) 2_666 2_665 ?
O6 Ba5 P1 84.59(15) 1_545 2_665 ?
O20 Ba5 P1 61.68(14) 1_445 2_665 ?
O7 Ba5 P1 125.12(14) 1_445 2_665 ?
O14 Ba5 P1 95.14(14) 2_655 2_665 ?
O13 Ba5 P1 24.79(12) 2_665 2_665 ?
O10 Ba5 P1 160.09(13) 1_545 2_665 ?
O4 Ba5 P1 25.61(12) 2_665 2_665 ?
O18 Ba5 P1 137.06(14) 2_655 2_665 ?
P6 Ba5 P1 116.68(5) 2_655 2_665 ?
O9 Ba5 P3 91.03(14) 2_666 1_445 ?
O6 Ba5 P3 156.76(15) 1_545 1_445 ?
O20 Ba5 P3 66.91(15) 1_445 1_445 ?
O7 Ba5 P3 23.70(14) 1_445 1_445 ?
O14 Ba5 P3 123.64(14) 2_655 1_445 ?
O13 Ba5 P3 81.82(12) 2_665 1_445 ?
O10 Ba5 P3 91.19(14) 1_545 1_445 ?
O4 Ba5 P3 122.96(12) 2_665 1_445 ?
O18 Ba5 P3 84.60(14) 2_655 1_445 ?
P6 Ba5 P3 104.50(5) 2_655 1_445 ?
P1 Ba5 P3 101.53(5) 2_665 1_445 ?
O13 P1 O12 111.9(4) . . ?
O13 P1 O4 110.3(4) . . ?
O12 P1 O4 113.5(4) . . ?
O13 P1 O1 108.1(3) . . ?
O12 P1 O1 104.9(3) . . ?
O4 P1 O1 107.8(3) . . ?
O13 P1 Ba3 52.8(2) . 2_765 ?
O12 P1 Ba3 59.7(3) . 2_765 ?
O4 P1 Ba3 124.9(3) . 2_765 ?
O1 P1 Ba3 127.2(2) . 2_765 ?
O13 P1 Ba5 51.6(2) . 2_665 ?
O12 P1 Ba5 127.1(3) . 2_665 ?
O4 P1 Ba5 59.1(3) . 2_665 ?
O1 P1 Ba5 127.7(2) . 2_665 ?
Ba3 P1 Ba5 82.04(5) 2_765 2_665 ?
O9 P2 O16 114.1(4) . . ?
O9 P2 O2 114.0(4) . . ?
O16 P2 O2 111.2(4) . . ?
O9 P2 O3 103.1(3) . . ?
O16 P2 O3 107.9(4) . . ?
O2 P2 O3 105.7(3) . . ?
O9 P2 Li1 75.7(4) . 2_666 ?
O16 P2 Li1 119.6(4) . 2_666 ?
O2 P2 Li1 40.3(4) . 2_666 ?
O3 P2 Li1 128.5(4) . 2_666 ?
O9 P2 Ba4 136.4(3) . 2_666 ?
O16 P2 Ba4 53.5(3) . 2_666 ?
O2 P2 Ba4 57.7(2) . 2_666 ?
O3 P2 Ba4 120.4(2) . 2_666 ?
Li1 P2 Ba4 78.1(3) 2_666 2_666 ?
O9 P2 Ba3 47.5(3) . 2_666 ?
O16 P2 Ba3 69.5(3) . 2_666 ?
O2 P2 Ba3 118.6(3) . 2_666 ?
O3 P2 Ba3 133.6(2) . 2_666 ?
Li1 P2 Ba3 83.9(3) 2_666 2_666 ?
Ba4 P2 Ba3 95.76(5) 2_666 2_666 ?
O7 P3 O8 116.3(4) . . ?
O7 P3 O3 111.9(4) . . ?
O8 P3 O3 107.3(4) . . ?
O7 P3 O11 109.8(4) . . ?
O8 P3 O11 105.9(4) . . ?
O3 P3 O11 105.0(3) . . ?
O7 P3 Ba5 49.4(3) . 1_665 ?
O8 P3 Ba5 71.6(3) . 1_665 ?
O3 P3 Ba5 149.3(3) . 1_665 ?
O11 P3 Ba5 104.7(2) . 1_665 ?
O7 P3 Ba4 126.2(3) . 2_676 ?
O8 P3 Ba4 41.1(3) . 2_676 ?
O3 P3 Ba4 66.8(2) . 2_676 ?
O11 P3 Ba4 122.8(2) . 2_676 ?
Ba5 P3 Ba4 102.88(5) 1_665 2_676 ?
O10 P4 O17 116.9(4) . . ?
O10 P4 O11 106.6(4) . . ?
O17 P4 O11 113.2(4) . . ?
O10 P4 O5 108.9(4) . . ?
O17 P4 O5 105.5(4) . . ?
O11 P4 O5 105.0(3) . . ?
O20 P5 O6 112.7(4) . . ?
O20 P5 O19 112.4(4) . . ?
O6 P5 O19 112.6(4) . . ?
O20 P5 O5 107.7(4) . . ?
O6 P5 O5 107.0(4) . . ?
O19 P5 O5 103.8(4) . . ?
O20 P5 Ba3 61.4(3) . 1_565 ?
O6 P5 Ba3 51.7(3) . 1_565 ?
O19 P5 Ba3 139.3(3) . 1_565 ?
O5 P5 Ba3 116.6(2) . 1_565 ?
O18 P6 O14 112.9(4) . . ?
O18 P6 O15 113.6(5) . . ?
O14 P6 O15 110.8(4) . . ?
O18 P6 O1 109.1(4) . . ?
O14 P6 O1 103.7(4) . . ?
O15 P6 O1 106.0(4) . . ?
O18 P6 Li1 29.9(4) . 2_665 ?
O14 P6 Li1 130.1(4) . 2_665 ?
O15 P6 Li1 115.7(5) . 2_665 ?
O1 P6 Li1 80.5(4) . 2_665 ?
O18 P6 Ba5 61.9(3) . 2_655 ?
O14 P6 Ba5 51.0(3) . 2_655 ?
O15 P6 Ba5 133.9(3) . 2_655 ?
O1 P6 Ba5 118.9(2) . 2_655 ?
Li1 P6 Ba5 82.9(3) 2_665 2_655 ?
O18 P6 Ba3 68.8(3) . 2_665 ?
O14 P6 Ba3 123.3(3) . 2_665 ?
O15 P6 Ba3 45.6(3) . 2_665 ?
O1 P6 Ba3 130.3(2) . 2_665 ?
Li1 P6 Ba3 81.0(3) 2_665 2_665 ?
Ba5 P6 Ba3 103.81(6) 2_655 2_665 ?
O18 P6 Ba1 123.5(4) . 1_545 ?
O14 P6 Ba1 37.4(3) . 1_545 ?
O15 P6 Ba1 121.8(3) . 1_545 ?
O1 P6 Ba1 66.3(2) . 1_545 ?
Li1 P6 Ba1 119.0(3) 2_665 1_545 ?
Ba5 P6 Ba1 72.13(4) 2_655 1_545 ?
Ba3 P6 Ba1 158.07(7) 2_665 1_545 ?
P1 O1 P6 126.3(4) . . ?
P1 O1 Ba1 146.6(3) . 1_545 ?
P6 O1 Ba1 86.8(2) . 1_545 ?
P2 O2 Li1 111.1(6) . 2_666 ?
P2 O2 Ba4 132.3(3) . 1_655 ?
Li1 O2 Ba4 97.5(5) 2_666 1_655 ?
P2 O2 Ba4 95.8(3) . 2_666 ?
Li1 O2 Ba4 107.8(5) 2_666 2_666 ?
Ba4 O2 Ba4 111.2(2) 1_655 2_666 ?
P3 O3 P2 132.9(4) . . ?
P1 O4 Pb2 126.7(4) . . ?
P1 O4 Ba1 125.9(3) . . ?
Pb2 O4 Ba1 101.2(2) . . ?
P1 O4 Ba5 95.3(3) . 2_665 ?
Pb2 O4 Ba5 109.8(2) . 2_665 ?
Ba1 O4 Ba5 89.78(17) . 2_665 ?
P4 O5 P5 131.0(4) . . ?
P5 O6 Ba3 102.6(3) . 1_565 ?
P5 O6 Ba5 128.6(4) . 1_565 ?
Ba3 O6 Ba5 111.0(2) 1_565 1_565 ?
P3 O7 Ba4 130.1(4) . 1_655 ?
P3 O7 Ba5 106.9(3) . 1_665 ?
Ba4 O7 Ba5 109.4(2) 1_655 1_665 ?
P3 O8 Ba4 117.9(3) . 2_676 ?
P3 O8 Ba3 121.3(3) . 1_565 ?
Ba4 O8 Ba3 104.0(2) 2_676 1_565 ?
P2 O9 Ba5 137.4(4) . 2_666 ?
P2 O9 Ba3 108.6(3) . 2_666 ?
Ba5 O9 Ba3 113.0(2) 2_666 2_666 ?
P4 O10 Ba4 128.5(4) . . ?
P4 O10 Ba5 120.5(4) . 1_565 ?
Ba4 O10 Ba5 105.4(2) . 1_565 ?
P4 O11 P3 139.0(4) . . ?
P1 O12 Pb2 138.7(4) . 2_765 ?
P1 O12 Ba3 94.3(3) . 2_765 ?
Pb2 O12 Ba3 113.8(2) 2_765 2_765 ?
P1 O13 Li1 127.4(6) . 2_665 ?
P1 O13 Ba3 101.8(3) . 2_765 ?
Li1 O13 Ba3 104.3(5) 2_665 2_765 ?
P1 O13 Ba5 103.6(3) . 2_665 ?
Li1 O13 Ba5 110.2(6) 2_665 2_665 ?
Ba3 O13 Ba5 108.28(19) 2_765 2_665 ?
P6 O14 Ba1 121.5(4) . 1_545 ?
P6 O14 Ba5 104.1(3) . 2_655 ?
Ba1 O14 Ba5 102.1(2) 1_545 2_655 ?
P6 O15 Pb2 125.1(4) . . ?
P6 O15 Ba3 111.0(4) . 2_665 ?
Pb2 O15 Ba3 111.7(2) . 2_665 ?
P2 O16 Ba4 100.3(3) . 2_666 ?
P2 O16 Ba4 161.8(4) . . ?
Ba4 O16 Ba4 97.51(19) 2_666 . ?
P2 O16 Ba3 85.2(3) . 2_666 ?
Ba4 O16 Ba3 114.6(2) 2_666 2_666 ?
Ba4 O16 Ba3 90.84(17) . 2_666 ?
P4 O17 Li1 127.5(6) . 1_655 ?
P4 O17 Ba4 132.3(4) . 2_666 ?
Li1 O17 Ba4 95.5(5) 1_655 2_666 ?
P4 O17 Ba3 98.4(3) . . ?
Li1 O17 Ba3 94.2(5) 1_655 . ?
Ba4 O17 Ba3 97.83(19) 2_666 . ?
P6 O18 Li1 127.8(6) . 2_665 ?
P6 O18 Ba5 93.1(4) . 2_655 ?
Li1 O18 Ba5 118.6(6) 2_665 2_655 ?
P5 O19 Pb2 138.2(4) . . ?
P5 O19 Ba1 106.8(4) . . ?
Pb2 O19 Ba1 109.7(3) . . ?
P5 O20 Ba5 155.6(4) . 1_665 ?
P5 O20 Ba3 92.5(3) . 1_565 ?
Ba5 O20 Ba3 105.1(2) 1_665 1_565 ?
P5 O20 Ba1 89.3(3) . . ?
Ba5 O20 Ba1 91.35(19) 1_665 . ?
Ba3 O20 Ba1 132.0(2) 1_565 . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         4.553
_refine_diff_density_min         -3.853
_refine_diff_density_rms         0.361
####################################################################### 
# 
# 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_001
_database_code_depnum_ccdc_archive 'CCDC 1531103'
_audit_update_record             
;
2017-02-06 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba2 Li2 O40 P12 Pb7'
_chemical_formula_weight         2750.53

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   7.4579(11)
_cell_length_b                   7.8016(13)
_cell_length_c                   15.632(3)
_cell_angle_alpha                80.366(10)
_cell_angle_beta                 85.329(8)
_cell_angle_gamma                78.983(7)
_cell_volume                     879.0(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3611
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      27.43

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    36.271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0589
_exptl_absorpt_correction_T_max  0.0976
_exptl_absorpt_process_details   sadabs

_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            11168
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         27.56
_reflns_number_total             4012
_reflns_number_gt                3468
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0490P)²+67.7750P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00233(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4012
_refine_ls_number_parameters     287
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1344
_refine_ls_wR_factor_gt          0.1295
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.083
_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
Li1 Li 0.006(3) 0.490(4) 0.3093(18) 0.018(6) Uani 1 1 d . . .
Pb1 Pb 0.0000 0.0000 0.0000 0.0255(2) Uani 1 2 d S . .
Pb2 Pb 0.39262(8) 0.30227(7) 0.00410(4) 0.01319(18) Uani 1 1 d . . .
Pb3 Pb 0.23478(9) 0.64170(8) 0.49450(4) 0.01854(19) Uani 1 1 d . . .
Pb4 Pb 0.58997(10) 0.32804(9) 0.24976(5) 0.0262(2) Uani 1 1 d . . .
Ba5 Ba 0.16533(10) 0.00356(10) 0.24679(5) 0.00608(19) Uani 1 1 d . . .
P3 P 0.2744(5) 0.2617(5) 0.4241(2) 0.0085(7) Uani 1 1 d . . .
P4 P 0.1821(5) 0.0468(5) 0.5896(2) 0.0094(7) Uani 1 1 d . . .
P5 P 0.3878(5) 0.2590(5) 0.6741(2) 0.0089(7) Uani 1 1 d . . .
P6 P 0.3314(5) 0.0346(5) 0.8413(2) 0.0082(7) Uani 1 1 d . . .
P1 P -0.0312(5) 0.4048(5) 0.1224(2) 0.0083(7) Uani 1 1 d . . .
P2 P 0.2159(5) 0.6349(5) 0.1461(3) 0.0101(7) Uani 1 1 d . . .
O9 O 0.0931(14) 0.3900(14) 0.4287(7) 0.014(2) Uani 1 1 d . . .
O10 O 0.4258(14) 0.3350(15) 0.4572(8) 0.018(2) Uani 1 1 d . . .
O11 O 0.2462(15) 0.0821(14) 0.4896(7) 0.012(2) Uani 1 1 d . . .
O8 O 0.3188(17) 0.2006(15) 0.3373(7) 0.018(2) Uani 1 1 d . . .
O12 O 0.0046(15) 0.1651(18) 0.6076(8) 0.023(3) Uani 1 1 d . . .
O14 O 0.3396(15) 0.0937(14) 0.6392(7) 0.016(2) Uani 1 1 d . . .
O15 O 0.2594(14) 0.4274(14) 0.6453(7) 0.013(2) Uani 1 1 d . . .
O16 O 0.5857(16) 0.2518(16) 0.6556(7) 0.018(2) Uani 1 1 d . . .
O17 O 0.3502(17) 0.2170(14) 0.7770(7) 0.016(2) Uani 1 1 d . . .
O20 O 0.3041(17) 0.0860(15) 0.9312(7) 0.019(2) Uani 1 1 d . . .
O19 O 0.5085(16) -0.0925(15) 0.8277(8) 0.019(2) Uani 1 1 d . . .
O18 O 0.1730(18) -0.0353(17) 0.8174(9) 0.027(3) Uani 1 1 d . . .
O2 O 0.1027(15) 0.2647(14) 0.0789(7) 0.013(2) Uani 1 1 d . . .
O1 O -0.2204(14) 0.4483(14) 0.0868(7) 0.013(2) Uani 1 1 d . . .
O4 O 0.0468(14) 0.5859(14) 0.1006(7) 0.012(2) Uani 1 1 d . . .
O3 O -0.0418(14) 0.3526(14) 0.2197(7) 0.011(2) Uani 1 1 d U . .
O5 O 0.2325(16) 0.8206(15) 0.1007(8) 0.021(3) Uani 1 1 d . . .
O7 O 0.166(2) 0.630(2) 0.2413(8) 0.033(3) Uani 1 1 d . . .
O6 O 0.3829(16) 0.4985(16) 0.1254(9) 0.024(3) Uani 1 1 d . . .
O13 O 0.1874(17) -0.1459(14) 0.6152(7) 0.019(2) 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
Li1 O7 1.90(3) . ?
Li1 O3 1.99(3) . ?
Li1 O9 2.01(3) . ?
Li1 O15 2.07(3) 2_566 ?
Li1 Pb3 3.53(3) 2_566 ?
Pb1 O5 2.495(12) 2_565 ?
Pb1 O5 2.495(12) 1_545 ?
Pb1 O20 2.587(12) 2_556 ?
Pb1 O20 2.587(12) 1_554 ?
Pb1 Ba5 4.1506(10) . ?
Pb1 Ba5 4.1506(10) 2 ?
Pb2 O20 2.403(12) 1_554 ?
Pb2 O2 2.418(11) . ?
Pb2 O1 2.423(11) 2_565 ?
Pb2 O6 2.617(13) . ?
Pb3 O12 2.577(11) 2_566 ?
Pb3 O15 2.649(10) . ?
Pb3 O10 2.669(12) . ?
Pb3 O9 2.671(11) 2_566 ?
Pb3 O13 2.673(11) 1_565 ?
Pb3 O16 2.692(11) 2_666 ?
Pb3 O10 2.747(10) 2_666 ?
Pb3 Li1 3.53(3) 2_566 ?
Pb4 O6 2.602(12) . ?
Pb4 O19 2.605(12) 2_656 ?
Pb4 O8 2.610(12) . ?
Ba5 O8 2.709(12) . ?
Ba5 O18 2.744(12) 2_556 ?
Ba5 O19 2.769(12) 2_656 ?
Ba5 O12 2.772(12) 2_556 ?
Ba5 O16 2.788(12) 2_656 ?
Ba5 O3 2.845(10) . ?
Ba5 O5 2.852(13) 1_545 ?
Ba5 O7 2.932(14) 1_545 ?
Ba5 O2 3.050(11) . ?
Ba5 P2 3.450(4) 1_545 ?
Ba5 P4 3.519(4) 2_556 ?
Ba5 P5 3.748(4) 2_656 ?
P3 O8 1.503(11) . ?
P3 O10 1.520(11) . ?
P3 O9 1.526(11) . ?
P3 O11 1.629(11) . ?
P4 O13 1.483(11) . ?
P4 O12 1.498(12) . ?
P4 O14 1.588(11) . ?
P4 O11 1.591(11) . ?
P4 Ba5 3.519(4) 2_556 ?
P5 O16 1.473(12) . ?
P5 O15 1.496(11) . ?
P5 O14 1.592(11) . ?
P5 O17 1.599(12) . ?
P5 Ba5 3.748(4) 2_656 ?
P6 O18 1.490(12) . ?
P6 O20 1.512(12) . ?
P6 O19 1.516(12) . ?
P6 O17 1.622(11) . ?
P1 O3 1.506(11) . ?
P1 O1 1.516(10) . ?
P1 O2 1.541(11) . ?
P1 O4 1.603(11) . ?
P2 O7 1.500(13) . ?
P2 O5 1.526(12) . ?
P2 O6 1.527(12) . ?
P2 O4 1.632(11) . ?
P2 Ba5 3.450(4) 1_565 ?
O9 Pb3 2.671(11) 2_566 ?
O10 Pb3 2.747(10) 2_666 ?
O12 Pb3 2.577(11) 2_566 ?
O12 Ba5 2.772(12) 2_556 ?
O15 Li1 2.07(3) 2_566 ?
O16 Pb3 2.692(11) 2_666 ?
O16 Ba5 2.788(12) 2_656 ?
O20 Pb2 2.403(12) 1_556 ?
O20 Pb1 2.587(12) 1_556 ?
O19 Pb4 2.605(12) 2_656 ?
O19 Ba5 2.769(12) 2_656 ?
O18 Ba5 2.744(12) 2_556 ?
O1 Pb2 2.423(11) 2_565 ?
O5 Pb1 2.495(12) 1_565 ?
O5 Ba5 2.852(13) 1_565 ?
O7 Ba5 2.932(14) 1_565 ?
O13 Pb3 2.673(11) 1_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
O7 Li1 O3 99.0(13) . . ?
O7 Li1 O9 113.2(15) . . ?
O3 Li1 O9 126.2(16) . . ?
O7 Li1 O15 128.0(16) . 2_566 ?
O3 Li1 O15 99.5(13) . 2_566 ?
O9 Li1 O15 93.3(12) . 2_566 ?
O7 Li1 Pb3 152.0(15) . 2_566 ?
O3 Li1 Pb3 109.0(11) . 2_566 ?
O9 Li1 Pb3 48.7(6) . 2_566 ?
O15 Li1 Pb3 48.3(6) 2_566 2_566 ?
O5 Pb1 O5 180.0(7) 2_565 1_545 ?
O5 Pb1 O20 76.7(4) 2_565 2_556 ?
O5 Pb1 O20 103.3(4) 1_545 2_556 ?
O5 Pb1 O20 103.3(4) 2_565 1_554 ?
O5 Pb1 O20 76.7(4) 1_545 1_554 ?
O20 Pb1 O20 180.0(7) 2_556 1_554 ?
O5 Pb1 Ba5 137.7(3) 2_565 . ?
O5 Pb1 Ba5 42.3(3) 1_545 . ?
O20 Pb1 Ba5 89.3(3) 2_556 . ?
O20 Pb1 Ba5 90.7(3) 1_554 . ?
O5 Pb1 Ba5 42.3(3) 2_565 2 ?
O5 Pb1 Ba5 137.7(3) 1_545 2 ?
O20 Pb1 Ba5 90.7(3) 2_556 2 ?
O20 Pb1 Ba5 89.3(3) 1_554 2 ?
Ba5 Pb1 Ba5 180.00(2) . 2 ?
O20 Pb2 O2 78.2(4) 1_554 . ?
O20 Pb2 O1 94.1(4) 1_554 2_565 ?
O2 Pb2 O1 86.2(4) . 2_565 ?
O20 Pb2 O6 157.0(4) 1_554 . ?
O2 Pb2 O6 79.4(4) . . ?
O1 Pb2 O6 89.7(4) 2_565 . ?
O12 Pb3 O15 141.1(3) 2_566 . ?
O12 Pb3 O10 121.6(4) 2_566 . ?
O15 Pb3 O10 75.0(4) . . ?
O12 Pb3 O9 73.4(4) 2_566 2_566 ?
O15 Pb3 O9 67.7(3) . 2_566 ?
O10 Pb3 O9 112.6(3) . 2_566 ?
O12 Pb3 O13 96.2(4) 2_566 1_565 ?
O15 Pb3 O13 74.7(3) . 1_565 ?
O10 Pb3 O13 142.2(4) . 1_565 ?
O9 Pb3 O13 75.4(4) 2_566 1_565 ?
O12 Pb3 O16 72.7(4) 2_566 2_666 ?
O15 Pb3 O16 145.3(3) . 2_666 ?
O10 Pb3 O16 78.6(4) . 2_666 ?
O9 Pb3 O16 144.9(3) 2_566 2_666 ?
O13 Pb3 O16 117.0(4) 1_565 2_666 ?
O12 Pb3 O10 135.9(4) 2_566 2_666 ?
O15 Pb3 O10 78.1(3) . 2_666 ?
O10 Pb3 O10 80.0(4) . 2_666 ?
O9 Pb3 O10 137.7(4) 2_566 2_666 ?
O13 Pb3 O10 72.1(4) 1_565 2_666 ?
O16 Pb3 O10 75.5(4) 2_666 2_666 ?
O12 Pb3 Li1 106.4(5) 2_566 2_566 ?
O15 Pb3 Li1 35.7(5) . 2_566 ?
O10 Pb3 Li1 102.4(5) . 2_566 ?
O9 Pb3 Li1 34.4(5) 2_566 2_566 ?
O13 Pb3 Li1 62.4(6) 1_565 2_566 ?
O16 Pb3 Li1 178.9(5) 2_666 2_566 ?
O10 Pb3 Li1 105.0(5) 2_666 2_566 ?
O6 Pb4 O19 72.9(4) . 2_656 ?
O6 Pb4 O8 92.6(4) . . ?
O19 Pb4 O8 69.3(4) 2_656 . ?
O8 Ba5 O18 134.4(4) . 2_556 ?
O8 Ba5 O19 65.5(3) . 2_656 ?
O18 Ba5 O19 132.6(4) 2_556 2_656 ?
O8 Ba5 O12 94.4(4) . 2_556 ?
O18 Ba5 O12 81.6(4) 2_556 2_556 ?
O19 Ba5 O12 145.6(3) 2_656 2_556 ?
O8 Ba5 O16 77.7(3) . 2_656 ?
O18 Ba5 O16 138.5(3) 2_556 2_656 ?
O19 Ba5 O16 79.8(3) 2_656 2_656 ?
O12 Ba5 O16 68.4(3) 2_556 2_656 ?
O8 Ba5 O3 72.8(3) . . ?
O18 Ba5 O3 64.6(3) 2_556 . ?
O19 Ba5 O3 96.1(3) 2_656 . ?
O12 Ba5 O3 104.5(3) 2_556 . ?
O16 Ba5 O3 149.1(3) 2_656 . ?
O8 Ba5 O5 142.1(3) . 1_545 ?
O18 Ba5 O5 75.5(4) 2_556 1_545 ?
O19 Ba5 O5 76.8(3) 2_656 1_545 ?
O12 Ba5 O5 115.8(4) 2_556 1_545 ?
O16 Ba5 O5 92.1(3) 2_656 1_545 ?
O3 Ba5 O5 117.0(3) . 1_545 ?
O8 Ba5 O7 138.6(4) . 1_545 ?
O18 Ba5 O7 80.9(4) 2_556 1_545 ?
O19 Ba5 O7 109.7(4) 2_656 1_545 ?
O12 Ba5 O7 66.3(4) 2_556 1_545 ?
O16 Ba5 O7 61.4(4) 2_656 1_545 ?
O3 Ba5 O7 145.4(4) . 1_545 ?
O5 Ba5 O7 51.4(3) 1_545 1_545 ?
O8 Ba5 O2 99.0(3) . . ?
O18 Ba5 O2 65.7(3) 2_556 . ?
O19 Ba5 O2 68.9(3) 2_656 . ?
O12 Ba5 O2 144.7(3) 2_556 . ?
O16 Ba5 O2 146.5(3) 2_656 . ?
O3 Ba5 O2 50.3(3) . . ?
O5 Ba5 O2 69.8(3) 1_545 . ?
O7 Ba5 O2 118.0(3) 1_545 . ?
O8 Ba5 P2 148.0(3) . 1_545 ?
O18 Ba5 P2 77.6(3) 2_556 1_545 ?
O19 Ba5 P2 93.0(2) 2_656 1_545 ?
O12 Ba5 P2 91.1(3) 2_556 1_545 ?
O16 Ba5 P2 75.2(2) 2_656 1_545 ?
O3 Ba5 P2 135.8(2) . 1_545 ?
O5 Ba5 P2 25.9(2) 1_545 1_545 ?
O7 Ba5 P2 25.6(3) 1_545 1_545 ?
O2 Ba5 P2 94.3(2) . 1_545 ?
O8 Ba5 P4 91.8(2) . 2_556 ?
O18 Ba5 P4 66.8(3) 2_556 2_556 ?
O19 Ba5 P4 156.8(3) 2_656 2_556 ?
O12 Ba5 P4 24.0(3) 2_556 2_556 ?
O16 Ba5 P4 91.0(2) 2_656 2_556 ?
O3 Ba5 P4 80.9(2) . 2_556 ?
O5 Ba5 P4 125.2(2) 1_545 2_556 ?
O7 Ba5 P4 83.7(3) 1_545 2_556 ?
O2 Ba5 P4 122.5(2) . 2_556 ?
P2 Ba5 P4 105.26(9) 1_545 2_556 ?
O8 Ba5 P5 71.2(3) . 2_656 ?
O18 Ba5 P5 152.8(3) 2_556 2_656 ?
O19 Ba5 P5 59.9(2) 2_656 2_656 ?
O12 Ba5 P5 87.9(2) 2_556 2_656 ?
O16 Ba5 P5 19.9(2) 2_656 2_656 ?
O3 Ba5 P5 142.6(2) . 2_656 ?
O5 Ba5 P5 86.9(2) 1_545 2_656 ?
O7 Ba5 P5 71.9(3) 1_545 2_656 ?
O2 Ba5 P5 127.3(2) . 2_656 ?
P2 Ba5 P5 77.60(8) 1_545 2_656 ?
P4 Ba5 P5 109.62(9) 2_556 2_656 ?
O8 P3 O10 114.6(7) . . ?
O8 P3 O9 113.6(7) . . ?
O10 P3 O9 110.3(6) . . ?
O8 P3 O11 103.6(6) . . ?
O10 P3 O11 108.2(6) . . ?
O9 P3 O11 105.9(6) . . ?
O13 P4 O12 116.5(8) . . ?
O13 P4 O14 106.2(6) . . ?
O12 P4 O14 109.7(7) . . ?
O13 P4 O11 108.1(6) . . ?
O12 P4 O11 111.0(6) . . ?
O14 P4 O11 104.6(6) . . ?
O13 P4 Ba5 73.2(5) . 2_556 ?
O12 P4 Ba5 48.8(5) . 2_556 ?
O14 P4 Ba5 103.3(5) . 2_556 ?
O11 P4 Ba5 150.3(4) . 2_556 ?
O16 P5 O15 119.0(7) . . ?
O16 P5 O14 106.1(7) . . ?
O15 P5 O14 112.9(6) . . ?
O16 P5 O17 108.5(6) . . ?
O15 P5 O17 105.4(6) . . ?
O14 P5 O17 103.9(6) . . ?
O16 P5 Ba5 40.1(4) . 2_656 ?
O15 P5 Ba5 153.6(5) . 2_656 ?
O14 P5 Ba5 91.7(4) . 2_656 ?
O17 P5 Ba5 76.3(5) . 2_656 ?
O18 P6 O20 112.3(8) . . ?
O18 P6 O19 110.5(8) . . ?
O20 P6 O19 113.7(7) . . ?
O18 P6 O17 109.5(7) . . ?
O20 P6 O17 104.6(6) . . ?
O19 P6 O17 105.9(7) . . ?
O3 P1 O1 110.9(6) . . ?
O3 P1 O2 111.0(6) . . ?
O1 P1 O2 113.9(6) . . ?
O3 P1 O4 108.1(6) . . ?
O1 P1 O4 105.1(6) . . ?
O2 P1 O4 107.5(6) . . ?
O7 P2 O5 112.1(8) . . ?
O7 P2 O6 114.2(9) . . ?
O5 P2 O6 111.8(7) . . ?
O7 P2 O4 108.0(7) . . ?
O5 P2 O4 104.6(6) . . ?
O6 P2 O4 105.4(6) . . ?
O7 P2 Ba5 57.5(6) . 1_565 ?
O5 P2 Ba5 54.6(5) . 1_565 ?
O6 P2 Ba5 132.3(5) . 1_565 ?
O4 P2 Ba5 122.1(4) . 1_565 ?
P3 O9 Li1 111.0(10) . . ?
P3 O9 Pb3 133.3(6) . 2_566 ?
Li1 O9 Pb3 96.9(8) . 2_566 ?
P3 O10 Pb3 99.6(5) . . ?
P3 O10 Pb3 160.4(7) . 2_666 ?
Pb3 O10 Pb3 100.0(4) . 2_666 ?
P4 O11 P3 132.4(7) . . ?
P3 O8 Pb4 113.3(6) . . ?
P3 O8 Ba5 134.0(7) . . ?
Pb4 O8 Ba5 112.5(4) . . ?
P4 O12 Pb3 131.6(7) . 2_566 ?
P4 O12 Ba5 107.2(6) . 2_556 ?
Pb3 O12 Ba5 110.6(4) 2_566 2_556 ?
P4 O14 P5 139.0(8) . . ?
P5 O15 Li1 128.6(10) . 2_566 ?
P5 O15 Pb3 131.5(6) . . ?
Li1 O15 Pb3 96.1(8) 2_566 . ?
P5 O16 Pb3 129.0(6) . 2_666 ?
P5 O16 Ba5 120.0(6) . 2_656 ?
Pb3 O16 Ba5 106.7(4) 2_666 2_656 ?
P5 O17 P6 131.8(7) . . ?
P6 O20 Pb2 137.0(7) . 1_556 ?
P6 O20 Pb1 107.8(6) . 1_556 ?
Pb2 O20 Pb1 110.7(4) 1_556 1_556 ?
P6 O19 Pb4 103.7(6) . 2_656 ?
P6 O19 Ba5 126.4(6) . 2_656 ?
Pb4 O19 Ba5 110.8(4) 2_656 2_656 ?
P6 O18 Ba5 154.2(8) . 2_556 ?
P1 O2 Pb2 126.3(6) . . ?
P1 O2 Ba5 94.4(5) . . ?
Pb2 O2 Ba5 110.0(4) . . ?
P1 O1 Pb2 135.4(6) . 2_565 ?
P1 O4 P2 126.6(7) . . ?
P1 O3 Li1 127.5(10) . . ?
P1 O3 Ba5 103.8(5) . . ?
Li1 O3 Ba5 110.9(9) . . ?
P2 O5 Pb1 122.0(6) . 1_565 ?
P2 O5 Ba5 99.5(6) . 1_565 ?
Pb1 O5 Ba5 101.6(4) 1_565 1_565 ?
P2 O7 Li1 126.6(12) . . ?
P2 O7 Ba5 96.9(6) . 1_565 ?
Li1 O7 Ba5 125.5(11) . 1_565 ?
P2 O6 Pb4 119.6(7) . . ?
P2 O6 Pb2 123.0(7) . . ?
Pb4 O6 Pb2 109.9(4) . . ?
P4 O13 Pb3 120.4(6) . 1_545 ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         6.141
_refine_diff_density_min         -4.310
_refine_diff_density_rms         0.512
####################################################################### 
# 
# 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_zxy2015111302_0m
_database_code_depnum_ccdc_archive 'CCDC 1531102'
_audit_update_record             
;
2017-02-06 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba6 Li2 O40 P12 Pb3'
_chemical_formula_weight         2471.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   7.5293(4)
_cell_length_b                   7.8246(4)
_cell_length_c                   15.7265(9)
_cell_angle_alpha                80.356(3)
_cell_angle_beta                 84.680(3)
_cell_angle_gamma                78.446(3)
_cell_volume                     893.22(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4866
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_absorpt_coefficient_mu    21.252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1107
_exptl_absorpt_correction_T_max  0.2033
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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            11470
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         27.51
_reflns_number_total             4067
_reflns_number_gt                3709
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0463P)²+46.3037P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00046(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4067
_refine_ls_number_parameters     287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1225
_refine_ls_wR_factor_gt          0.1195
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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
Li1 Li 0.005(3) 0.494(3) 0.3092(13) 0.020(5) Uani 1 1 d . . .
Pb1 Pb 1.0000 1.0000 0.0000 0.0361(2) Uani 1 2 d S . .
Pb2 Pb 0.60853(7) 0.69860(6) -0.00391(3) 0.01765(16) Uani 1 1 d . . .
Ba1 Ba 0.58947(9) 0.33357(9) 0.25141(4) 0.01128(17) Uani 1 1 d . . .
Ba2 Ba 0.23615(9) 0.64561(8) 0.49348(4) 0.00687(16) Uani 1 1 d . . .
Ba3 Ba 0.16357(9) 0.00687(9) 0.24507(4) 0.01161(17) Uani 1 1 d . . .
P1 P 1.0304(4) 0.5916(4) -0.12274(19) 0.0109(6) Uani 1 1 d . . .
P2 P 0.7270(4) 0.7415(4) 0.57548(19) 0.0111(6) Uani 1 1 d . . .
P3 P 0.8176(4) 0.9513(4) 0.40843(19) 0.0108(6) Uani 1 1 d . . .
P4 P 0.6145(4) 0.7422(4) 0.32400(19) 0.0114(6) Uani 1 1 d . . .
P5 P 0.6674(4) 0.9674(4) 0.15836(19) 0.0115(6) Uani 1 1 d . . .
P6 P 0.7805(4) 0.3661(4) -0.1450(2) 0.0136(6) Uani 1 1 d . . .
O1 O 0.9488(12) 0.4116(11) -0.1011(6) 0.0156(17) Uani 1 1 d . . .
O2 O 0.9055(12) 0.6135(12) 0.5715(6) 0.0168(18) Uani 1 1 d . . .
O3 O 0.7544(12) 0.9214(11) 0.5074(5) 0.0144(17) Uani 1 1 d . . .
O4 O 0.8970(12) 0.7324(12) -0.0797(6) 0.0162(17) Uani 1 1 d . . .
O5 O 0.6565(14) 0.7829(12) 0.2219(6) 0.021(2) Uani 1 1 d . . .
O6 O 0.4891(13) 1.0912(12) 0.1714(6) 0.0209(19) Uani 1 1 d . . .
O7 O 0.9933(12) 0.8324(13) 0.3896(6) 0.0207(19) Uani 1 1 d . . .
O8 O 0.8120(14) 1.1441(12) 0.3818(6) 0.0213(19) Uani 1 1 d . . .
O9 O 0.6842(14) 0.8062(12) 0.6610(5) 0.0199(19) Uani 1 1 d . . .
O10 O 0.4166(13) 0.7478(13) 0.3420(6) 0.0214(19) Uani 1 1 d . . .
O11 O 0.6608(12) 0.9052(11) 0.3603(6) 0.0161(17) Uani 1 1 d . . .
O12 O 1.2158(13) 0.5470(12) -0.0865(6) 0.0187(18) Uani 1 1 d . . .
O13 O 1.0409(13) 0.6439(12) -0.2196(5) 0.0173(18) Uani 1 1 d . . .
O14 O 0.7684(14) 0.1803(12) -0.1029(6) 0.023(2) Uani 1 1 d . . .
O15 O 0.6139(13) 0.4965(14) -0.1186(7) 0.028(2) Uani 1 1 d . . .
O16 O 0.5750(13) 0.6698(12) 0.5450(6) 0.0215(19) Uani 1 1 d . . .
O17 O 0.7410(13) 0.5731(12) 0.3532(6) 0.0184(18) Uani 1 1 d . . .
O18 O 0.8214(16) 0.3794(16) -0.2401(6) 0.031(3) Uani 1 1 d . . .
O19 O 0.6945(15) 0.9142(13) 0.0691(6) 0.024(2) Uani 1 1 d . . .
O20 O 0.8279(14) 1.0359(14) 0.1813(7) 0.027(2) 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
Li1 O18 1.94(2) 2_665 ?
Li1 O13 2.01(2) 2_665 ?
Li1 O2 2.04(2) 2_666 ?
Li1 O17 2.05(2) 1_455 ?
Li1 P2 2.97(2) 2_666 ?
Li1 P6 3.07(2) 2_665 ?
Li1 Ba2 3.57(2) 2_566 ?
Li1 Ba1 3.83(2) 1_455 ?
Li1 Ba2 3.97(2) . ?
Li1 Ba3 4.03(2) . ?
Pb1 O14 2.535(10) 1_565 ?
Pb1 O14 2.535(10) 2_765 ?
Pb1 O19 2.614(10) 2_775 ?
Pb1 O19 2.614(10) . ?
Pb1 Ba3 4.1653(7) 2_665 ?
Pb1 Ba3 4.1653(7) 1_665 ?
Pb2 O19 2.410(10) . ?
Pb2 O4 2.419(9) . ?
Pb2 O12 2.424(9) 2_765 ?
Pb2 O15 2.583(10) . ?
Ba1 O9 2.686(9) 2_666 ?
Ba1 O6 2.703(10) 1_545 ?
Ba1 O15 2.706(11) 2_665 ?
Ba1 O8 2.798(10) 1_545 ?
Ba1 O13 2.817(9) 2_765 ?
Ba1 O20 2.946(11) 1_545 ?
Ba1 O12 2.963(9) 2_765 ?
Ba1 O17 3.095(9) . ?
Ba1 O16 3.321(10) 2_666 ?
Ba1 P5 3.357(3) 1_545 ?
Ba1 P1 3.439(3) 2_765 ?
Ba1 P2 3.501(3) 2_666 ?
Ba2 O7 2.614(9) 1_455 ?
Ba2 O2 2.710(9) 1_455 ?
Ba2 O17 2.711(9) 2_666 ?
Ba2 O10 2.713(10) . ?
Ba2 O8 2.720(9) 2_676 ?
Ba2 O16 2.723(10) 2_666 ?
Ba2 O16 2.798(9) . ?
Ba2 O2 2.838(9) 2_666 ?
Ba2 P2 3.337(3) 2_666 ?
Ba2 Li1 3.57(2) 2_566 ?
Ba2 P3 3.673(3) 2_676 ?
Ba2 P3 3.759(3) 1_455 ?
Ba3 O9 2.710(9) 2_666 ?
Ba3 O20 2.758(10) 1_445 ?
Ba3 O6 2.766(9) 1_545 ?
Ba3 O7 2.792(9) 1_445 ?
Ba3 O14 2.826(10) 2_655 ?
Ba3 O10 2.832(9) 1_545 ?
Ba3 O13 2.839(9) 2_665 ?
Ba3 O18 3.015(11) 2_655 ?
Ba3 O4 3.033(9) 2_665 ?
Ba3 P6 3.478(3) 2_655 ?
Ba3 P1 3.516(3) 2_665 ?
Ba3 P3 3.523(3) 1_445 ?
P1 O13 1.508(9) . ?
P1 O12 1.511(10) . ?
P1 O4 1.536(9) . ?
P1 O1 1.620(9) . ?
P1 Ba1 3.439(3) 2_765 ?
P1 Ba3 3.516(3) 2_665 ?
P2 O9 1.500(9) . ?
P2 O2 1.510(9) . ?
P2 O16 1.518(10) . ?
P2 O3 1.655(9) . ?
P2 Li1 2.97(2) 2_666 ?
P2 Ba2 3.337(3) 2_666 ?
P2 Ba1 3.501(3) 2_666 ?
P3 O8 1.490(9) . ?
P3 O7 1.493(9) . ?
P3 O3 1.578(8) . ?
P3 O11 1.589(9) . ?
P3 Ba3 3.523(3) 1_665 ?
P3 Ba2 3.673(3) 2_676 ?
P3 Ba2 3.759(3) 1_655 ?
P4 O10 1.484(10) . ?
P4 O17 1.497(9) . ?
P4 O11 1.592(9) . ?
P4 O5 1.598(9) . ?
P5 O6 1.509(9) . ?
P5 O20 1.511(10) . ?
P5 O19 1.514(9) . ?
P5 O5 1.624(9) . ?
P5 Ba1 3.357(3) 1_565 ?
P6 O18 1.490(10) . ?
P6 O14 1.510(9) . ?
P6 O15 1.523(10) . ?
P6 O1 1.623(10) . ?
P6 Li1 3.07(2) 2_665 ?
P6 Ba3 3.478(3) 2_655 ?
P6 Ba1 3.607(3) 2_665 ?
O2 Li1 2.04(2) 2_666 ?
O2 Ba2 2.710(9) 1_655 ?
O2 Ba2 2.838(9) 2_666 ?
O4 Ba3 3.033(9) 2_665 ?
O6 Ba1 2.703(10) 1_565 ?
O6 Ba3 2.766(9) 1_565 ?
O7 Ba2 2.614(9) 1_655 ?
O7 Ba3 2.792(9) 1_665 ?
O8 Ba2 2.720(9) 2_676 ?
O8 Ba1 2.798(10) 1_565 ?
O9 Ba1 2.686(9) 2_666 ?
O9 Ba3 2.710(9) 2_666 ?
O10 Ba3 2.832(9) 1_565 ?
O12 Pb2 2.424(9) 2_765 ?
O12 Ba1 2.963(9) 2_765 ?
O13 Li1 2.01(2) 2_665 ?
O13 Ba1 2.817(9) 2_765 ?
O13 Ba3 2.839(9) 2_665 ?
O14 Pb1 2.535(10) 1_545 ?
O14 Ba3 2.826(10) 2_655 ?
O15 Ba1 2.706(11) 2_665 ?
O16 Ba2 2.723(10) 2_666 ?
O16 Ba1 3.321(10) 2_666 ?
O17 Li1 2.05(2) 1_655 ?
O17 Ba2 2.711(9) 2_666 ?
O18 Li1 1.94(2) 2_665 ?
O18 Ba3 3.015(11) 2_655 ?
O20 Ba3 2.758(10) 1_665 ?
O20 Ba1 2.946(11) 1_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
O18 Li1 O13 97.6(10) 2_665 2_665 ?
O18 Li1 O2 111.7(11) 2_665 2_666 ?
O13 Li1 O2 124.9(13) 2_665 2_666 ?
O18 Li1 O17 132.4(14) 2_665 1_455 ?
O13 Li1 O17 98.3(10) 2_665 1_455 ?
O2 Li1 O17 94.7(9) 2_666 1_455 ?
O18 Li1 P2 96.0(9) 2_665 2_666 ?
O13 Li1 P2 107.5(10) 2_665 2_666 ?
O2 Li1 P2 28.0(4) 2_666 2_666 ?
O17 Li1 P2 121.0(9) 1_455 2_666 ?
O18 Li1 P6 22.7(4) 2_665 2_665 ?
O13 Li1 P6 75.4(7) 2_665 2_665 ?
O2 Li1 P6 129.5(10) 2_666 2_665 ?
O17 Li1 P6 130.7(11) 1_455 2_665 ?
P2 Li1 P6 107.1(7) 2_666 2_665 ?
O18 Li1 Ba2 153.7(10) 2_665 2_566 ?
O13 Li1 Ba2 108.3(9) 2_665 2_566 ?
O2 Li1 Ba2 49.0(5) 2_666 2_566 ?
O17 Li1 Ba2 49.0(5) 1_455 2_566 ?
P2 Li1 Ba2 72.5(5) 2_666 2_566 ?
P6 Li1 Ba2 176.2(8) 2_665 2_566 ?
O18 Li1 Ba1 132.3(9) 2_665 1_455 ?
O13 Li1 Ba1 45.5(5) 2_665 1_455 ?
O2 Li1 Ba1 114.6(9) 2_666 1_455 ?
O17 Li1 Ba1 53.6(6) 1_455 1_455 ?
P2 Li1 Ba1 120.5(7) 2_666 1_455 ?
P6 Li1 Ba1 110.7(6) 2_665 1_455 ?
Ba2 Li1 Ba1 72.3(4) 2_566 1_455 ?
O18 Li1 Ba2 79.6(7) 2_665 . ?
O13 Li1 Ba2 161.6(11) 2_665 . ?
O2 Li1 Ba2 43.0(5) 2_666 . ?
O17 Li1 Ba2 96.8(7) 1_455 . ?
P2 Li1 Ba2 55.3(4) 2_666 . ?
P6 Li1 Ba2 102.3(6) 2_665 . ?
Ba2 Li1 Ba2 74.4(4) 2_566 . ?
Ba1 Li1 Ba2 145.4(6) 1_455 . ?
O18 Li1 Ba3 101.8(9) 2_665 . ?
O13 Li1 Ba3 41.1(6) 2_665 . ?
O2 Li1 Ba3 86.5(8) 2_666 . ?
O17 Li1 Ba3 119.2(9) 1_455 . ?
P2 Li1 Ba3 66.4(5) 2_666 . ?
P6 Li1 Ba3 88.1(5) 2_665 . ?
Ba2 Li1 Ba3 95.1(6) 2_566 . ?
Ba1 Li1 Ba3 70.9(4) 1_455 . ?
Ba2 Li1 Ba3 121.4(6) . . ?
O14 Pb1 O14 180.0(6) 1_565 2_765 ?
O14 Pb1 O19 103.1(3) 1_565 2_775 ?
O14 Pb1 O19 76.9(3) 2_765 2_775 ?
O14 Pb1 O19 76.9(3) 1_565 . ?
O14 Pb1 O19 103.1(3) 2_765 . ?
O19 Pb1 O19 180.000(1) 2_775 . ?
O14 Pb1 Ba3 41.6(2) 1_565 2_665 ?
O14 Pb1 Ba3 138.4(2) 2_765 2_665 ?
O19 Pb1 Ba3 90.0(2) 2_775 2_665 ?
O19 Pb1 Ba3 90.0(2) . 2_665 ?
O14 Pb1 Ba3 138.4(2) 1_565 1_665 ?
O14 Pb1 Ba3 41.6(2) 2_765 1_665 ?
O19 Pb1 Ba3 90.0(2) 2_775 1_665 ?
O19 Pb1 Ba3 90.0(2) . 1_665 ?
Ba3 Pb1 Ba3 180.0 2_665 1_665 ?
O19 Pb2 O4 78.9(3) . . ?
O19 Pb2 O12 92.9(3) . 2_765 ?
O4 Pb2 O12 85.2(3) . 2_765 ?
O19 Pb2 O15 159.3(3) . . ?
O4 Pb2 O15 80.8(3) . . ?
O12 Pb2 O15 89.2(3) 2_765 . ?
O9 Ba1 O6 67.4(3) 2_666 1_545 ?
O9 Ba1 O15 93.9(3) 2_666 2_665 ?
O6 Ba1 O15 71.2(3) 1_545 2_665 ?
O9 Ba1 O8 87.4(3) 2_666 1_545 ?
O6 Ba1 O8 106.3(3) 1_545 1_545 ?
O15 Ba1 O8 176.4(3) 2_665 1_545 ?
O9 Ba1 O13 152.6(3) 2_666 2_765 ?
O6 Ba1 O13 113.7(3) 1_545 2_765 ?
O15 Ba1 O13 112.6(3) 2_665 2_765 ?
O8 Ba1 O13 65.7(3) 1_545 2_765 ?
O9 Ba1 O20 104.6(3) 2_666 1_545 ?
O6 Ba1 O20 52.7(3) 1_545 1_545 ?
O15 Ba1 O20 104.3(3) 2_665 1_545 ?
O8 Ba1 O20 72.1(3) 1_545 1_545 ?
O13 Ba1 O20 63.5(3) 2_765 1_545 ?
O9 Ba1 O12 150.8(3) 2_666 2_765 ?
O6 Ba1 O12 87.7(3) 1_545 2_765 ?
O15 Ba1 O12 62.5(3) 2_665 2_765 ?
O8 Ba1 O12 115.2(3) 1_545 2_765 ?
O13 Ba1 O12 51.3(2) 2_765 2_765 ?
O20 Ba1 O12 68.3(3) 1_545 2_765 ?
O9 Ba1 O17 112.9(3) 2_666 . ?
O6 Ba1 O17 172.8(3) 1_545 . ?
O15 Ba1 O17 115.6(3) 2_665 . ?
O8 Ba1 O17 66.8(2) 1_545 . ?
O13 Ba1 O17 62.4(2) 2_765 . ?
O20 Ba1 O17 121.5(3) 1_545 . ?
O12 Ba1 O17 93.7(2) 2_765 . ?
O9 Ba1 O16 48.5(2) 2_666 2_666 ?
O6 Ba1 O16 114.1(3) 1_545 2_666 ?
O15 Ba1 O16 121.1(3) 2_665 2_666 ?
O8 Ba1 O16 62.1(3) 1_545 2_666 ?
O13 Ba1 O16 116.2(2) 2_765 2_666 ?
O20 Ba1 O16 125.7(3) 1_545 2_666 ?
O12 Ba1 O16 158.2(2) 2_765 2_666 ?
O17 Ba1 O16 65.0(2) . 2_666 ?
O9 Ba1 P5 84.12(19) 2_666 1_545 ?
O6 Ba1 P5 26.1(2) 1_545 1_545 ?
O15 Ba1 P5 89.0(2) 2_665 1_545 ?
O8 Ba1 P5 87.8(2) 1_545 1_545 ?
O13 Ba1 P5 89.55(19) 2_765 1_545 ?
O20 Ba1 P5 26.74(19) 1_545 1_545 ?
O12 Ba1 P5 78.85(18) 2_765 1_545 ?
O17 Ba1 P5 147.62(18) . 1_545 ?
O16 Ba1 P5 121.45(17) 2_666 1_545 ?
O9 Ba1 P1 165.4(2) 2_666 2_765 ?
O6 Ba1 P1 99.8(2) 1_545 2_765 ?
O15 Ba1 P1 88.3(2) 2_665 2_765 ?
O8 Ba1 P1 89.6(2) 1_545 2_765 ?
O13 Ba1 P1 25.50(18) 2_765 2_765 ?
O20 Ba1 P1 60.9(2) 1_545 2_765 ?
O12 Ba1 P1 25.95(18) 2_765 2_765 ?
O17 Ba1 P1 78.82(18) . 2_765 ?
O16 Ba1 P1 140.32(17) 2_666 2_765 ?
P5 Ba1 P1 81.44(7) 1_545 2_765 ?
O9 Ba1 P2 23.70(19) 2_666 2_666 ?
O6 Ba1 P2 91.0(2) 1_545 2_666 ?
O15 Ba1 P2 104.6(2) 2_665 2_666 ?
O8 Ba1 P2 77.8(2) 1_545 2_666 ?
O13 Ba1 P2 140.10(18) 2_765 2_666 ?
O20 Ba1 P2 120.7(2) 1_545 2_666 ?
O12 Ba1 P2 166.73(18) 2_765 2_666 ?
O17 Ba1 P2 89.26(18) . 2_666 ?
O16 Ba1 P2 25.54(16) 2_666 2_666 ?
P5 Ba1 P2 105.25(7) 1_545 2_666 ?
P1 Ba1 P2 165.42(7) 2_765 2_666 ?
O7 Ba2 O2 72.9(3) 1_455 1_455 ?
O7 Ba2 O17 140.3(3) 1_455 2_666 ?
O2 Ba2 O17 67.5(3) 1_455 2_666 ?
O7 Ba2 O10 73.0(3) 1_455 . ?
O2 Ba2 O10 144.8(3) 1_455 . ?
O17 Ba2 O10 145.3(3) 2_666 . ?
O7 Ba2 O8 98.9(3) 1_455 2_676 ?
O2 Ba2 O8 75.4(3) 1_455 2_676 ?
O17 Ba2 O8 73.6(3) 2_666 2_676 ?
O10 Ba2 O8 118.6(3) . 2_676 ?
O7 Ba2 O16 119.3(3) 1_455 2_666 ?
O2 Ba2 O16 111.3(3) 1_455 2_666 ?
O17 Ba2 O16 74.9(3) 2_666 2_666 ?
O10 Ba2 O16 78.5(3) . 2_666 ?
O8 Ba2 O16 141.7(3) 2_676 2_666 ?
O7 Ba2 O16 137.8(3) 1_455 . ?
O2 Ba2 O16 136.7(3) 1_455 . ?
O17 Ba2 O16 77.6(3) 2_666 . ?
O10 Ba2 O16 76.9(3) . . ?
O8 Ba2 O16 70.6(3) 2_676 . ?
O16 Ba2 O16 81.9(3) 2_666 . ?
O7 Ba2 O2 76.5(3) 1_455 2_666 ?
O2 Ba2 O2 69.3(3) 1_455 2_666 ?
O17 Ba2 O2 87.5(3) 2_666 2_666 ?
O10 Ba2 O2 94.3(3) . 2_666 ?
O8 Ba2 O2 144.3(3) 2_676 2_666 ?
O16 Ba2 O2 53.4(3) 2_666 2_666 ?
O16 Ba2 O2 135.2(3) . 2_666 ?
O7 Ba2 P2 98.3(2) 1_455 2_666 ?
O2 Ba2 P2 90.4(2) 1_455 2_666 ?
O17 Ba2 P2 80.1(2) 2_666 2_666 ?
O10 Ba2 P2 86.1(2) . 2_666 ?
O8 Ba2 P2 153.3(2) 2_676 2_666 ?
O16 Ba2 P2 26.6(2) 2_666 2_666 ?
O16 Ba2 P2 108.5(2) . 2_666 ?
O2 Ba2 P2 26.77(18) 2_666 2_666 ?
O7 Ba2 Li1 106.6(4) 1_455 2_566 ?
O2 Ba2 Li1 34.6(4) 1_455 2_566 ?
O17 Ba2 Li1 34.9(4) 2_666 2_566 ?
O10 Ba2 Li1 178.9(4) . 2_566 ?
O8 Ba2 Li1 62.5(4) 2_676 2_566 ?
O16 Ba2 Li1 100.9(4) 2_666 2_566 ?
O16 Ba2 Li1 104.0(4) . 2_566 ?
O2 Ba2 Li1 84.6(4) 2_666 2_566 ?
P2 Ba2 Li1 93.0(4) 2_666 2_566 ?
O7 Ba2 P3 84.8(2) 1_455 2_676 ?
O2 Ba2 P3 85.76(19) 1_455 2_676 ?
O17 Ba2 P3 94.23(19) 2_666 2_676 ?
O10 Ba2 P3 99.7(2) . 2_676 ?
O8 Ba2 P3 20.9(2) 2_676 2_676 ?
O16 Ba2 P3 153.2(2) 2_666 2_676 ?
O16 Ba2 P3 71.7(2) . 2_676 ?
O2 Ba2 P3 152.25(18) 2_666 2_676 ?
P2 Ba2 P3 174.08(7) 2_666 2_676 ?
Li1 Ba2 P3 81.3(4) 2_566 2_676 ?
O7 Ba2 P3 17.6(2) 1_455 1_455 ?
O2 Ba2 P3 60.17(19) 1_455 1_455 ?
O17 Ba2 P3 126.6(2) 2_666 1_455 ?
O10 Ba2 P3 88.0(2) . 1_455 ?
O8 Ba2 P3 83.7(2) 2_676 1_455 ?
O16 Ba2 P3 133.3(2) 2_666 1_455 ?
O16 Ba2 P3 138.2(2) . 1_455 ?
O2 Ba2 P3 83.96(18) 2_666 1_455 ?
P2 Ba2 P3 109.06(7) 2_666 1_455 ?
Li1 Ba2 P3 91.7(4) 2_566 1_455 ?
P3 Ba2 P3 72.81(8) 2_676 1_455 ?
O9 Ba3 O20 136.0(3) 2_666 1_445 ?
O9 Ba3 O6 66.2(3) 2_666 1_545 ?
O20 Ba3 O6 133.1(3) 1_445 1_545 ?
O9 Ba3 O7 93.9(3) 2_666 1_445 ?
O20 Ba3 O7 81.1(3) 1_445 1_445 ?
O6 Ba3 O7 145.3(3) 1_545 1_445 ?
O9 Ba3 O14 143.0(3) 2_666 2_655 ?
O20 Ba3 O14 75.0(3) 1_445 2_655 ?
O6 Ba3 O14 77.4(3) 1_545 2_655 ?
O7 Ba3 O14 113.7(3) 1_445 2_655 ?
O9 Ba3 O10 76.0(3) 2_666 1_545 ?
O20 Ba3 O10 138.3(3) 1_445 1_545 ?
O6 Ba3 O10 78.8(3) 1_545 1_545 ?
O7 Ba3 O10 68.6(3) 1_445 1_545 ?
O14 Ba3 O10 91.2(3) 2_655 1_545 ?
O9 Ba3 O13 73.8(3) 2_666 2_665 ?
O20 Ba3 O13 65.7(3) 1_445 2_665 ?
O6 Ba3 O13 96.4(3) 1_545 2_665 ?
O7 Ba3 O13 105.3(3) 1_445 2_665 ?
O14 Ba3 O13 118.2(3) 2_655 2_665 ?
O10 Ba3 O13 148.7(3) 1_545 2_665 ?
O9 Ba3 O18 135.5(3) 2_666 2_655 ?
O20 Ba3 O18 82.0(3) 1_445 2_655 ?
O6 Ba3 O18 107.8(3) 1_545 2_655 ?
O7 Ba3 O18 65.8(3) 1_445 2_655 ?
O14 Ba3 O18 50.3(3) 2_655 2_655 ?
O10 Ba3 O18 59.9(3) 1_545 2_655 ?
O13 Ba3 O18 147.7(3) 2_665 2_655 ?
O9 Ba3 O4 100.6(2) 2_666 2_665 ?
O20 Ba3 O4 66.2(3) 1_445 2_665 ?
O6 Ba3 O4 69.4(3) 1_545 2_665 ?
O7 Ba3 O4 144.9(3) 1_445 2_665 ?
O14 Ba3 O4 71.1(2) 2_655 2_665 ?
O10 Ba3 O4 146.0(3) 1_545 2_665 ?
O13 Ba3 O4 50.3(2) 2_665 2_665 ?
O18 Ba3 O4 118.9(3) 2_655 2_665 ?
O9 Ba3 P6 146.7(2) 2_666 2_655 ?
O20 Ba3 P6 77.3(2) 1_445 2_655 ?
O6 Ba3 P6 92.7(2) 1_545 2_655 ?
O7 Ba3 P6 89.9(2) 1_445 2_655 ?
O14 Ba3 P6 25.08(19) 2_655 2_655 ?
O10 Ba3 P6 74.7(2) 1_545 2_655 ?
O13 Ba3 P6 136.63(19) 2_665 2_655 ?
O18 Ba3 P6 25.26(19) 2_655 2_655 ?
O4 Ba3 P6 94.98(17) 2_665 2_655 ?
O9 Ba3 P1 88.4(2) 2_666 2_665 ?
O20 Ba3 P1 61.3(2) 1_445 2_665 ?
O6 Ba3 P1 84.3(2) 1_545 2_665 ?
O7 Ba3 P1 125.06(19) 1_445 2_665 ?
O14 Ba3 P1 94.6(2) 2_655 2_665 ?
O10 Ba3 P1 160.4(2) 1_545 2_665 ?
O13 Ba3 P1 24.64(17) 2_665 2_665 ?
O18 Ba3 P1 136.0(2) 2_655 2_665 ?
O4 Ba3 P1 25.81(16) 2_665 2_665 ?
P6 Ba3 P1 116.13(7) 2_655 2_665 ?
O9 Ba3 P3 91.5(2) 2_666 1_445 ?
O20 Ba3 P3 66.9(2) 1_445 1_445 ?
O6 Ba3 P3 157.1(2) 1_545 1_445 ?
O7 Ba3 P3 23.96(19) 1_445 1_445 ?
O14 Ba3 P3 123.7(2) 2_655 1_445 ?
O10 Ba3 P3 91.0(2) 1_545 1_445 ?
O13 Ba3 P3 81.74(18) 2_665 1_445 ?
O18 Ba3 P3 83.9(2) 2_655 1_445 ?
O4 Ba3 P3 122.98(17) 2_665 1_445 ?
P6 Ba3 P3 104.40(7) 2_655 1_445 ?
P1 Ba3 P3 101.20(7) 2_665 1_445 ?
O13 P1 O12 112.1(5) . . ?
O13 P1 O4 110.5(5) . . ?
O12 P1 O4 113.4(5) . . ?
O13 P1 O1 107.7(5) . . ?
O12 P1 O1 105.8(5) . . ?
O4 P1 O1 106.9(5) . . ?
O13 P1 Ba1 53.5(4) . 2_765 ?
O12 P1 Ba1 59.1(4) . 2_765 ?
O4 P1 Ba1 124.9(4) . 2_765 ?
O1 P1 Ba1 128.1(3) . 2_765 ?
O13 P1 Ba3 51.7(4) . 2_665 ?
O12 P1 Ba3 126.6(4) . 2_665 ?
O4 P1 Ba3 59.3(3) . 2_665 ?
O1 P1 Ba3 127.4(3) . 2_665 ?
Ba1 P1 Ba3 81.96(7) 2_765 2_665 ?
O9 P2 O2 113.0(5) . . ?
O9 P2 O16 114.2(6) . . ?
O2 P2 O16 111.4(5) . . ?
O9 P2 O3 103.5(5) . . ?
O2 P2 O3 106.2(5) . . ?
O16 P2 O3 107.8(5) . . ?
O9 P2 Li1 75.5(6) . 2_666 ?
O2 P2 Li1 39.3(5) . 2_666 ?
O16 P2 Li1 119.9(6) . 2_666 ?
O3 P2 Li1 128.2(6) . 2_666 ?
O9 P2 Ba2 135.4(4) . 2_666 ?
O2 P2 Ba2 57.9(4) . 2_666 ?
O16 P2 Ba2 53.5(4) . 2_666 ?
O3 P2 Ba2 121.1(3) . 2_666 ?
Li1 P2 Ba2 77.7(5) 2_666 2_666 ?
O9 P2 Ba1 46.0(4) . 2_666 ?
O2 P2 Ba1 119.0(4) . 2_666 ?
O16 P2 Ba1 70.6(4) . 2_666 ?
O3 P2 Ba1 132.2(3) . 2_666 ?
Li1 P2 Ba1 84.7(4) 2_666 2_666 ?
Ba2 P2 Ba1 96.81(8) 2_666 2_666 ?
O8 P3 O7 116.4(6) . . ?
O8 P3 O3 107.4(5) . . ?
O7 P3 O3 111.7(5) . . ?
O8 P3 O11 105.9(5) . . ?
O7 P3 O11 109.8(5) . . ?
O3 P3 O11 104.9(5) . . ?
O8 P3 Ba3 71.8(4) . 1_665 ?
O7 P3 Ba3 49.4(4) . 1_665 ?
O3 P3 Ba3 149.7(4) . 1_665 ?
O11 P3 Ba3 104.3(4) . 1_665 ?
O8 P3 Ba2 40.6(4) . 2_676 ?
O7 P3 Ba2 125.9(4) . 2_676 ?
O3 P3 Ba2 67.6(3) . 2_676 ?
O11 P3 Ba2 123.0(3) . 2_676 ?
Ba3 P3 Ba2 102.55(7) 1_665 2_676 ?
O8 P3 Ba2 121.8(4) . 1_655 ?
O7 P3 Ba2 31.9(4) . 1_655 ?
O3 P3 Ba2 80.9(3) . 1_655 ?
O11 P3 Ba2 128.0(3) . 1_655 ?
Ba3 P3 Ba2 74.86(6) 1_665 1_655 ?
Ba2 P3 Ba2 107.19(7) 2_676 1_655 ?
O10 P4 O17 118.0(6) . . ?
O10 P4 O11 106.8(5) . . ?
O17 P4 O11 112.3(5) . . ?
O10 P4 O5 109.0(6) . . ?
O17 P4 O5 105.2(5) . . ?
O11 P4 O5 104.7(5) . . ?
O10 P4 Ba1 81.8(4) . . ?
O17 P4 Ba1 58.0(4) . . ?
O11 P4 Ba1 169.9(4) . . ?
O5 P4 Ba1 76.7(3) . . ?
O6 P5 O20 112.8(6) . . ?
O6 P5 O19 112.5(6) . . ?
O20 P5 O19 112.2(6) . . ?
O6 P5 O5 107.2(5) . . ?
O20 P5 O5 108.0(6) . . ?
O19 P5 O5 103.5(5) . . ?
O6 P5 Ba1 52.0(4) . 1_565 ?
O20 P5 Ba1 61.3(4) . 1_565 ?
O19 P5 Ba1 139.6(4) . 1_565 ?
O5 P5 Ba1 116.6(3) . 1_565 ?
O18 P6 O14 112.3(6) . . ?
O18 P6 O15 114.1(7) . . ?
O14 P6 O15 110.8(6) . . ?
O18 P6 O1 109.1(5) . . ?
O14 P6 O1 104.4(5) . . ?
O15 P6 O1 105.5(5) . . ?
O18 P6 Li1 30.2(6) . 2_665 ?
O14 P6 Li1 131.3(6) . 2_665 ?
O15 P6 Li1 114.3(6) . 2_665 ?
O1 P6 Li1 80.6(5) . 2_665 ?
O18 P6 Ba3 59.7(4) . 2_655 ?
O14 P6 Ba3 52.5(4) . 2_655 ?
O15 P6 Ba3 133.0(4) . 2_655 ?
O1 P6 Ba3 120.8(3) . 2_655 ?
Li1 P6 Ba3 82.8(4) 2_665 2_655 ?
O18 P6 Ba1 71.6(5) . 2_665 ?
O14 P6 Ba1 123.3(4) . 2_665 ?
O15 P6 Ba1 43.2(4) . 2_665 ?
O1 P6 Ba1 128.6(3) . 2_665 ?
Li1 P6 Ba1 81.5(4) 2_665 2_665 ?
Ba3 P6 Ba1 103.98(8) 2_655 2_665 ?
P1 O1 P6 127.1(6) . . ?
P2 O2 Li1 112.7(8) . 2_666 ?
P2 O2 Ba2 132.7(5) . 1_655 ?
Li1 O2 Ba2 96.5(7) 2_666 1_655 ?
P2 O2 Ba2 95.4(4) . 2_666 ?
Li1 O2 Ba2 107.7(8) 2_666 2_666 ?
Ba2 O2 Ba2 110.7(3) 1_655 2_666 ?
P3 O3 P2 132.1(6) . . ?
P1 O4 Pb2 126.6(5) . . ?
P1 O4 Ba3 94.9(4) . 2_665 ?
Pb2 O4 Ba3 110.1(3) . 2_665 ?
P4 O5 P5 131.0(6) . . ?
P5 O6 Ba1 101.9(5) . 1_565 ?
P5 O6 Ba3 127.9(5) . 1_565 ?
Ba1 O6 Ba3 110.8(3) 1_565 1_565 ?
P3 O7 Ba2 130.5(5) . 1_655 ?
P3 O7 Ba3 106.6(5) . 1_665 ?
Ba2 O7 Ba3 110.0(3) 1_655 1_665 ?
P3 O8 Ba2 118.6(5) . 2_676 ?
P3 O8 Ba1 120.2(5) . 1_565 ?
Ba2 O8 Ba1 104.8(3) 2_676 1_565 ?
P2 O9 Ba1 110.3(5) . 2_666 ?
P2 O9 Ba3 136.2(5) . 2_666 ?
Ba1 O9 Ba3 113.1(3) 2_666 2_666 ?
P4 O10 Ba2 128.5(5) . . ?
P4 O10 Ba3 120.3(5) . 1_565 ?
Ba2 O10 Ba3 106.1(3) . 1_565 ?
P3 O11 P4 139.2(6) . . ?
P1 O12 Pb2 137.1(5) . 2_765 ?
P1 O12 Ba1 94.9(4) . 2_765 ?
Pb2 O12 Ba1 114.1(3) 2_765 2_765 ?
P1 O13 Li1 127.7(9) . 2_665 ?
P1 O13 Ba1 101.0(4) . 2_765 ?
Li1 O13 Ba1 104.0(7) 2_665 2_765 ?
P1 O13 Ba3 103.7(4) . 2_665 ?
Li1 O13 Ba3 111.3(8) 2_665 2_665 ?
Ba1 O13 Ba3 107.5(3) 2_765 2_665 ?
P6 O14 Pb1 121.9(6) . 1_545 ?
P6 O14 Ba3 102.4(5) . 2_655 ?
Pb1 O14 Ba3 101.8(3) 1_545 2_655 ?
P6 O15 Pb2 124.3(6) . . ?
P6 O15 Ba1 114.1(6) . 2_665 ?
Pb2 O15 Ba1 110.9(4) . 2_665 ?
P2 O16 Ba2 99.9(5) . 2_666 ?
P2 O16 Ba2 161.8(6) . . ?
Ba2 O16 Ba2 98.1(3) 2_666 . ?
P2 O16 Ba1 83.9(4) . 2_666 ?
Ba2 O16 Ba1 115.3(3) 2_666 2_666 ?
Ba2 O16 Ba1 90.8(3) . 2_666 ?
P4 O17 Li1 127.7(9) . 1_655 ?
P4 O17 Ba2 132.0(5) . 2_666 ?
Li1 O17 Ba2 96.1(7) 1_655 2_666 ?
P4 O17 Ba1 97.7(4) . . ?
Li1 O17 Ba1 94.1(7) 1_655 . ?
Ba2 O17 Ba1 97.5(3) 2_666 . ?
P6 O18 Li1 127.1(9) . 2_665 ?
P6 O18 Ba3 95.0(5) . 2_655 ?
Li1 O18 Ba3 121.0(9) 2_665 2_655 ?
P5 O19 Pb2 137.8(6) . . ?
P5 O19 Pb1 106.9(5) . . ?
Pb2 O19 Pb1 110.8(4) . . ?
P5 O20 Ba3 155.2(6) . 1_665 ?
P5 O20 Ba1 91.9(5) . 1_565 ?
Ba3 O20 Ba1 106.1(3) 1_665 1_565 ?

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
O9 Ba1 P4 O10 -29.0(4) 2_666 . . . ?
O6 Ba1 P4 O10 49.5(8) 1_545 . . . ?
O15 Ba1 P4 O10 66.1(5) 2_665 . . . ?
O8 Ba1 P4 O10 -116.3(4) 1_545 . . . ?
O13 Ba1 P4 O10 178.8(4) 2_765 . . . ?
O20 Ba1 P4 O10 -178.0(5) 1_545 . . . ?
O12 Ba1 P4 O10 128.5(4) 2_765 . . . ?
O17 Ba1 P4 O10 -130.4(6) . . . . ?
O16 Ba1 P4 O10 -56.3(4) 2_666 . . . ?
P5 Ba1 P4 O10 161.6(4) 1_545 . . . ?
P1 Ba1 P4 O10 154.1(4) 2_765 . . . ?
P2 Ba1 P4 O10 -38.5(4) 2_666 . . . ?
O9 Ba1 P4 O17 101.4(5) 2_666 . . . ?
O6 Ba1 P4 O17 179.9(8) 1_545 . . . ?
O15 Ba1 P4 O17 -163.5(5) 2_665 . . . ?
O8 Ba1 P4 O17 14.1(5) 1_545 . . . ?
O13 Ba1 P4 O17 -50.8(5) 2_765 . . . ?
O20 Ba1 P4 O17 -47.6(5) 1_545 . . . ?
O12 Ba1 P4 O17 -101.1(5) 2_765 . . . ?
O16 Ba1 P4 O17 74.1(5) 2_666 . . . ?
P5 Ba1 P4 O17 -68.0(5) 1_545 . . . ?
P1 Ba1 P4 O17 -75.5(4) 2_765 . . . ?
P2 Ba1 P4 O17 91.9(4) 2_666 . . . ?
O9 Ba1 P4 O11 120(2) 2_666 . . . ?
O6 Ba1 P4 O11 -161(2) 1_545 . . . ?
O15 Ba1 P4 O11 -145(2) 2_665 . . . ?
O8 Ba1 P4 O11 33(2) 1_545 . . . ?
O13 Ba1 P4 O11 -32(2) 2_765 . . . ?
O20 Ba1 P4 O11 -29(2) 1_545 . . . ?
O12 Ba1 P4 O11 -82(2) 2_765 . . . ?
O17 Ba1 P4 O11 19(2) . . . . ?
O16 Ba1 P4 O11 93(2) 2_666 . . . ?
P5 Ba1 P4 O11 -49(2) 1_545 . . . ?
P1 Ba1 P4 O11 -57(2) 2_765 . . . ?
P2 Ba1 P4 O11 111(2) 2_666 . . . ?
O9 Ba1 P4 O5 -140.8(5) 2_666 . . . ?
O6 Ba1 P4 O5 -62.3(8) 1_545 . . . ?
O15 Ba1 P4 O5 -45.7(5) 2_665 . . . ?
O8 Ba1 P4 O5 131.9(5) 1_545 . . . ?
O13 Ba1 P4 O5 67.0(4) 2_765 . . . ?
O20 Ba1 P4 O5 70.2(5) 1_545 . . . ?
O12 Ba1 P4 O5 16.7(4) 2_765 . . . ?
O17 Ba1 P4 O5 117.8(6) . . . . ?
O16 Ba1 P4 O5 -168.1(4) 2_666 . . . ?
P5 Ba1 P4 O5 49.8(5) 1_545 . . . ?
P1 Ba1 P4 O5 42.3(4) 2_765 . . . ?
P2 Ba1 P4 O5 -150.3(4) 2_666 . . . ?
O13 P1 O1 P6 -42.8(8) . . . . ?
O12 P1 O1 P6 -162.9(7) . . . . ?
O4 P1 O1 P6 76.0(8) . . . . ?
Ba1 P1 O1 P6 -100.0(6) 2_765 . . . ?
Ba3 P1 O1 P6 12.1(9) 2_665 . . . ?
O18 P6 O1 P1 57.9(9) . . . . ?
O14 P6 O1 P1 178.0(7) . . . . ?
O15 P6 O1 P1 -65.1(8) . . . . ?
Li1 P6 O1 P1 47.7(8) 2_665 . . . ?
Ba3 P6 O1 P1 123.4(5) 2_655 . . . ?
Ba1 P6 O1 P1 -23.4(9) 2_665 . . . ?
O9 P2 O2 Li1 18.6(10) . . . 2_666 ?
O16 P2 O2 Li1 -111.5(9) . . . 2_666 ?
O3 P2 O2 Li1 131.4(9) . . . 2_666 ?
Ba2 P2 O2 Li1 -111.7(9) 2_666 . . 2_666 ?
Ba1 P2 O2 Li1 -32.6(10) 2_666 . . 2_666 ?
O9 P2 O2 Ba2 -105.0(7) . . . 1_655 ?
O16 P2 O2 Ba2 124.9(7) . . . 1_655 ?
O3 P2 O2 Ba2 7.8(8) . . . 1_655 ?
Li1 P2 O2 Ba2 -123.6(12) 2_666 . . 1_655 ?
Ba2 P2 O2 Ba2 124.7(7) 2_666 . . 1_655 ?
Ba1 P2 O2 Ba2 -156.1(4) 2_666 . . 1_655 ?
O9 P2 O2 Ba2 130.3(4) . . . 2_666 ?
O16 P2 O2 Ba2 0.2(5) . . . 2_666 ?
O3 P2 O2 Ba2 -116.9(4) . . . 2_666 ?
Li1 P2 O2 Ba2 111.7(9) 2_666 . . 2_666 ?
Ba1 P2 O2 Ba2 79.1(3) 2_666 . . 2_666 ?
O8 P3 O3 P2 178.8(7) . . . . ?
O7 P3 O3 P2 -52.3(9) . . . . ?
O11 P3 O3 P2 66.5(8) . . . . ?
Ba3 P3 O3 P2 -97.4(9) 1_665 . . . ?
Ba2 P3 O3 P2 -173.5(8) 2_676 . . . ?
Ba2 P3 O3 P2 -60.6(7) 1_655 . . . ?
O9 P2 O3 P3 174.0(8) . . . . ?
O2 P2 O3 P3 54.8(9) . . . . ?
O16 P2 O3 P3 -64.7(9) . . . . ?
Li1 P2 O3 P3 92.0(9) 2_666 . . . ?
Ba2 P2 O3 P3 -7.1(9) 2_666 . . . ?
Ba1 P2 O3 P3 -144.3(5) 2_666 . . . ?
O13 P1 O4 Pb2 112.5(6) . . . . ?
O12 P1 O4 Pb2 -120.6(6) . . . . ?
O1 P1 O4 Pb2 -4.4(7) . . . . ?
Ba1 P1 O4 Pb2 171.7(3) 2_765 . . . ?
Ba3 P1 O4 Pb2 119.5(6) 2_665 . . . ?
O13 P1 O4 Ba3 -7.0(5) . . . 2_665 ?
O12 P1 O4 Ba3 119.9(4) . . . 2_665 ?
O1 P1 O4 Ba3 -123.9(4) . . . 2_665 ?
Ba1 P1 O4 Ba3 52.2(4) 2_765 . . 2_665 ?
O19 Pb2 O4 P1 150.9(7) . . . . ?
O12 Pb2 O4 P1 57.0(6) 2_765 . . . ?
O15 Pb2 O4 P1 -33.0(6) . . . . ?
O19 Pb2 O4 Ba3 -96.5(3) . . . 2_665 ?
O12 Pb2 O4 Ba3 169.6(3) 2_765 . . 2_665 ?
O15 Pb2 O4 Ba3 79.6(3) . . . 2_665 ?
O10 P4 O5 P5 91.9(9) . . . . ?
O17 P4 O5 P5 -140.7(9) . . . . ?
O11 P4 O5 P5 -22.1(10) . . . . ?
Ba1 P4 O5 P5 168.2(9) . . . . ?
O6 P5 O5 P4 -55.7(10) . . . . ?
O20 P5 O5 P4 66.2(10) . . . . ?
O19 P5 O5 P4 -174.8(9) . . . . ?
Ba1 P5 O5 P4 -0.1(10) 1_565 . . . ?
O20 P5 O6 Ba1 -8.1(6) . . . 1_565 ?
O19 P5 O6 Ba1 -136.2(5) . . . 1_565 ?
O5 P5 O6 Ba1 110.7(5) . . . 1_565 ?
O20 P5 O6 Ba3 -136.7(6) . . . 1_565 ?
O19 P5 O6 Ba3 95.1(7) . . . 1_565 ?
O5 P5 O6 Ba3 -17.9(8) . . . 1_565 ?
Ba1 P5 O6 Ba3 -128.6(8) 1_565 . . 1_565 ?
O8 P3 O7 Ba2 108.5(7) . . . 1_655 ?
O3 P3 O7 Ba2 -15.5(9) . . . 1_655 ?
O11 P3 O7 Ba2 -131.3(6) . . . 1_655 ?
Ba3 P3 O7 Ba2 136.5(9) 1_665 . . 1_655 ?
Ba2 P3 O7 Ba2 61.9(8) 2_676 . . 1_655 ?
O8 P3 O7 Ba3 -28.0(7) . . . 1_665 ?
O3 P3 O7 Ba3 -151.9(4) . . . 1_665 ?
O11 P3 O7 Ba3 92.2(5) . . . 1_665 ?
Ba2 P3 O7 Ba3 -74.6(5) 2_676 . . 1_665 ?
Ba2 P3 O7 Ba3 -136.5(9) 1_655 . . 1_665 ?
O7 P3 O8 Ba2 -115.2(6) . . . 2_676 ?
O3 P3 O8 Ba2 10.9(7) . . . 2_676 ?
O11 P3 O8 Ba2 122.5(5) . . . 2_676 ?
Ba3 P3 O8 Ba2 -137.3(6) 1_665 . . 2_676 ?
Ba2 P3 O8 Ba2 -79.1(6) 1_655 . . 2_676 ?
O7 P3 O8 Ba1 113.9(6) . . . 1_565 ?
O3 P3 O8 Ba1 -120.0(5) . . . 1_565 ?
O11 P3 O8 Ba1 -8.4(7) . . . 1_565 ?
Ba3 P3 O8 Ba1 91.8(5) 1_665 . . 1_565 ?
Ba2 P3 O8 Ba1 -130.9(8) 2_676 . . 1_565 ?
Ba2 P3 O8 Ba1 150.0(3) 1_655 . . 1_565 ?
O2 P2 O9 Ba1 -108.8(5) . . . 2_666 ?
O16 P2 O9 Ba1 19.8(7) . . . 2_666 ?
O3 P2 O9 Ba1 136.7(4) . . . 2_666 ?
Li1 P2 O9 Ba1 -96.8(6) 2_666 . . 2_666 ?
Ba2 P2 O9 Ba1 -41.9(8) 2_666 . . 2_666 ?
O2 P2 O9 Ba3 62.3(9) . . . 2_666 ?
O16 P2 O9 Ba3 -169.1(6) . . . 2_666 ?
O3 P2 O9 Ba3 -52.2(8) . . . 2_666 ?
Li1 P2 O9 Ba3 74.3(8) 2_666 . . 2_666 ?
Ba2 P2 O9 Ba3 129.2(5) 2_666 . . 2_666 ?
Ba1 P2 O9 Ba3 171.1(10) 2_666 . . 2_666 ?
O17 P4 O10 Ba2 49.7(8) . . . . ?
O11 P4 O10 Ba2 -77.9(7) . . . . ?
O5 P4 O10 Ba2 169.5(5) . . . . ?
Ba1 P4 O10 Ba2 96.8(6) . . . . ?
O17 P4 O10 Ba3 -159.3(5) . . . 1_565 ?
O11 P4 O10 Ba3 73.1(6) . . . 1_565 ?
O5 P4 O10 Ba3 -39.5(7) . . . 1_565 ?
Ba1 P4 O10 Ba3 -112.3(5) . . . 1_565 ?
O7 Ba2 O10 P4 166.0(7) 1_455 . . . ?
O2 Ba2 O10 P4 -179.1(5) 1_455 . . . ?
O17 Ba2 O10 P4 -27.7(10) 2_666 . . . ?
O8 Ba2 O10 P4 75.1(7) 2_676 . . . ?
O16 Ba2 O10 P4 -68.2(7) 2_666 . . . ?
O16 Ba2 O10 P4 16.0(6) . . . . ?
O2 Ba2 O10 P4 -119.5(7) 2_666 . . . ?
P2 Ba2 O10 P4 -94.0(7) 2_666 . . . ?
Li1 Ba2 O10 P4 -127(23) 2_566 . . . ?
P3 Ba2 O10 P4 84.5(7) 2_676 . . . ?
P3 Ba2 O10 P4 156.7(7) 1_455 . . . ?
O7 Ba2 O10 Ba3 11.9(3) 1_455 . . 1_565 ?
O2 Ba2 O10 Ba3 26.8(6) 1_455 . . 1_565 ?
O17 Ba2 O10 Ba3 178.2(3) 2_666 . . 1_565 ?
O8 Ba2 O10 Ba3 -79.1(4) 2_676 . . 1_565 ?
O16 Ba2 O10 Ba3 137.6(3) 2_666 . . 1_565 ?
O16 Ba2 O10 Ba3 -138.1(4) . . . 1_565 ?
O2 Ba2 O10 Ba3 86.3(3) 2_666 . . 1_565 ?
P2 Ba2 O10 Ba3 111.8(3) 2_666 . . 1_565 ?
Li1 Ba2 O10 Ba3 79(23) 2_566 . . 1_565 ?
P3 Ba2 O10 Ba3 -69.6(3) 2_676 . . 1_565 ?
P3 Ba2 O10 Ba3 2.6(3) 1_455 . . 1_565 ?
O8 P3 O11 P4 151.6(9) . . . . ?
O7 P3 O11 P4 25.3(11) . . . . ?
O3 P3 O11 P4 -94.9(10) . . . . ?
Ba3 P3 O11 P4 76.8(9) 1_665 . . . ?
Ba2 P3 O11 P4 -167.6(7) 2_676 . . . ?
Ba2 P3 O11 P4 -5.0(12) 1_655 . . . ?
O10 P4 O11 P3 141.9(9) . . . . ?
O17 P4 O11 P3 11.1(11) . . . . ?
O5 P4 O11 P3 -102.6(10) . . . . ?
Ba1 P4 O11 P3 -6(3) . . . . ?
O13 P1 O12 Pb2 -125.8(7) . . . 2_765 ?
O4 P1 O12 Pb2 108.2(8) . . . 2_765 ?
O1 P1 O12 Pb2 -8.7(9) . . . 2_765 ?
Ba1 P1 O12 Pb2 -133.9(9) 2_765 . . 2_765 ?
Ba3 P1 O12 Pb2 176.3(4) 2_665 . . 2_765 ?
O13 P1 O12 Ba1 8.1(5) . . . 2_765 ?
O4 P1 O12 Ba1 -117.9(4) . . . 2_765 ?
O1 P1 O12 Ba1 125.3(4) . . . 2_765 ?
Ba3 P1 O12 Ba1 -49.7(5) 2_665 . . 2_765 ?
O12 P1 O13 Li1 108.8(11) . . . 2_665 ?
O4 P1 O13 Li1 -123.6(11) . . . 2_665 ?
O1 P1 O13 Li1 -7.1(12) . . . 2_665 ?
Ba1 P1 O13 Li1 117.5(11) 2_765 . . 2_665 ?
Ba3 P1 O13 Li1 -131.2(12) 2_665 . . 2_665 ?
O12 P1 O13 Ba1 -8.7(6) . . . 2_765 ?
O4 P1 O13 Ba1 118.9(4) . . . 2_765 ?
O1 P1 O13 Ba1 -124.6(4) . . . 2_765 ?
Ba3 P1 O13 Ba1 111.3(4) 2_665 . . 2_765 ?
O12 P1 O13 Ba3 -119.9(5) . . . 2_665 ?
O4 P1 O13 Ba3 7.7(6) . . . 2_665 ?
O1 P1 O13 Ba3 124.1(4) . . . 2_665 ?
Ba1 P1 O13 Ba3 -111.3(4) 2_765 . . 2_665 ?
O18 P6 O14 Pb1 112.6(7) . . . 1_545 ?
O15 P6 O14 Pb1 -118.5(6) . . . 1_545 ?
O1 P6 O14 Pb1 -5.4(7) . . . 1_545 ?
Li1 P6 O14 Pb1 84.7(9) 2_665 . . 1_545 ?
Ba3 P6 O14 Pb1 112.6(7) 2_655 . . 1_545 ?
Ba1 P6 O14 Pb1 -165.4(3) 2_665 . . 1_545 ?
O18 P6 O14 Ba3 0.0(7) . . . 2_655 ?
O15 P6 O14 Ba3 128.9(5) . . . 2_655 ?
O1 P6 O14 Ba3 -118.0(4) . . . 2_655 ?
Li1 P6 O14 Ba3 -27.9(9) 2_665 . . 2_655 ?
Ba1 P6 O14 Ba3 82.0(4) 2_665 . . 2_655 ?
O18 P6 O15 Pb2 -130.2(7) . . . . ?
O14 P6 O15 Pb2 101.9(7) . . . . ?
O1 P6 O15 Pb2 -10.5(8) . . . . ?
Li1 P6 O15 Pb2 -97.0(8) 2_665 . . . ?
Ba3 P6 O15 Pb2 159.6(3) 2_655 . . . ?
Ba1 P6 O15 Pb2 -141.1(10) 2_665 . . . ?
O18 P6 O15 Ba1 10.9(8) . . . 2_665 ?
O14 P6 O15 Ba1 -117.0(6) . . . 2_665 ?
O1 P6 O15 Ba1 130.6(5) . . . 2_665 ?
Li1 P6 O15 Ba1 44.1(7) 2_665 . . 2_665 ?
Ba3 P6 O15 Ba1 -59.3(8) 2_655 . . 2_665 ?
O19 Pb2 O15 P6 53.9(14) . . . . ?
O4 Pb2 O15 P6 42.9(7) . . . . ?
O12 Pb2 O15 P6 -42.4(7) 2_765 . . . ?
O19 Pb2 O15 Ba1 -88.3(9) . . . 2_665 ?
O4 Pb2 O15 Ba1 -99.3(4) . . . 2_665 ?
O12 Pb2 O15 Ba1 175.5(4) 2_765 . . 2_665 ?
O9 P2 O16 Ba2 -129.7(5) . . . 2_666 ?
O2 P2 O16 Ba2 -0.2(6) . . . 2_666 ?
O3 P2 O16 Ba2 115.9(4) . . . 2_666 ?
Li1 P2 O16 Ba2 -43.0(7) 2_666 . . 2_666 ?
Ba1 P2 O16 Ba2 -114.6(3) 2_666 . . 2_666 ?
O9 P2 O16 Ba2 59(2) . . . . ?
O2 P2 O16 Ba2 -171.8(17) . . . . ?
O3 P2 O16 Ba2 -55.7(19) . . . . ?
Li1 P2 O16 Ba2 145.4(17) 2_666 . . . ?
Ba2 P2 O16 Ba2 -172(2) 2_666 . . . ?
Ba1 P2 O16 Ba2 73.7(18) 2_666 . . . ?
O9 P2 O16 Ba1 -15.0(5) . . . 2_666 ?
O2 P2 O16 Ba1 114.5(4) . . . 2_666 ?
O3 P2 O16 Ba1 -129.4(4) . . . 2_666 ?
Li1 P2 O16 Ba1 71.7(6) 2_666 . . 2_666 ?
Ba2 P2 O16 Ba1 114.6(3) 2_666 . . 2_666 ?
O7 Ba2 O16 P2 46(2) 1_455 . . . ?
O2 Ba2 O16 P2 -75.7(19) 1_455 . . . ?
O17 Ba2 O16 P2 -112.0(19) 2_666 . . . ?
O10 Ba2 O16 P2 91.7(18) . . . . ?
O8 Ba2 O16 P2 -35.3(18) 2_676 . . . ?
O16 Ba2 O16 P2 172(2) 2_666 . . . ?
O2 Ba2 O16 P2 174.6(17) 2_666 . . . ?
P2 Ba2 O16 P2 172.9(18) 2_666 . . . ?
Li1 Ba2 O16 P2 -89.0(19) 2_566 . . . ?
P3 Ba2 O16 P2 -13.3(18) 2_676 . . . ?
P3 Ba2 O16 P2 20(2) 1_455 . . . ?
O7 Ba2 O16 Ba2 -125.3(4) 1_455 . . 2_666 ?
O2 Ba2 O16 Ba2 112.6(4) 1_455 . . 2_666 ?
O17 Ba2 O16 Ba2 76.3(3) 2_666 . . 2_666 ?
O10 Ba2 O16 Ba2 -80.0(3) . . . 2_666 ?
O8 Ba2 O16 Ba2 153.0(4) 2_676 . . 2_666 ?
O16 Ba2 O16 Ba2 0.0 2_666 . . 2_666 ?
O2 Ba2 O16 Ba2 2.9(5) 2_666 . . 2_666 ?
P2 Ba2 O16 Ba2 1.2(3) 2_666 . . 2_666 ?
Li1 Ba2 O16 Ba2 99.3(5) 2_566 . . 2_666 ?
P3 Ba2 O16 Ba2 175.0(3) 2_676 . . 2_666 ?
P3 Ba2 O16 Ba2 -151.72(13) 1_455 . . 2_666 ?
O7 Ba2 O16 Ba1 119.0(4) 1_455 . . 2_666 ?
O2 Ba2 O16 Ba1 -3.0(5) 1_455 . . 2_666 ?
O17 Ba2 O16 Ba1 -39.4(2) 2_666 . . 2_666 ?
O10 Ba2 O16 Ba1 164.3(3) . . . 2_666 ?
O8 Ba2 O16 Ba1 37.3(2) 2_676 . . 2_666 ?
O16 Ba2 O16 Ba1 -115.7(3) 2_666 . . 2_666 ?
O2 Ba2 O16 Ba1 -112.8(3) 2_666 . . 2_666 ?
P2 Ba2 O16 Ba1 -114.44(16) 2_666 . . 2_666 ?
Li1 Ba2 O16 Ba1 -16.4(5) 2_566 . . 2_666 ?
P3 Ba2 O16 Ba1 59.33(15) 2_676 . . 2_666 ?
P3 Ba2 O16 Ba1 92.6(3) 1_455 . . 2_666 ?
O10 P4 O17 Li1 159.9(10) . . . 1_655 ?
O11 P4 O17 Li1 -75.2(11) . . . 1_655 ?
O5 P4 O17 Li1 38.2(11) . . . 1_655 ?
Ba1 P4 O17 Li1 101.3(10) . . . 1_655 ?
O10 P4 O17 Ba2 -48.9(9) . . . 2_666 ?
O11 P4 O17 Ba2 76.0(8) . . . 2_666 ?
O5 P4 O17 Ba2 -170.6(6) . . . 2_666 ?
Ba1 P4 O17 Ba2 -107.5(7) . . . 2_666 ?
O10 P4 O17 Ba1 58.6(6) . . . . ?
O11 P4 O17 Ba1 -176.5(4) . . . . ?
O5 P4 O17 Ba1 -63.1(5) . . . . ?
O9 Ba1 O17 P4 -88.3(5) 2_666 . . . ?
O6 Ba1 O17 P4 -179.9(18) 1_545 . . . ?
O15 Ba1 O17 P4 18.3(5) 2_665 . . . ?
O8 Ba1 O17 P4 -164.6(5) 1_545 . . . ?
O13 Ba1 O17 P4 121.7(5) 2_765 . . . ?
O20 Ba1 O17 P4 146.2(4) 1_545 . . . ?
O12 Ba1 O17 P4 79.5(4) 2_765 . . . ?
O16 Ba1 O17 P4 -95.8(4) 2_666 . . . ?
P5 Ba1 O17 P4 154.4(2) 1_545 . . . ?
P1 Ba1 O17 P4 100.9(4) 2_765 . . . ?
P2 Ba1 O17 P4 -87.5(4) 2_666 . . . ?
O9 Ba1 O17 Li1 142.8(7) 2_666 . . 1_655 ?
O6 Ba1 O17 Li1 51(2) 1_545 . . 1_655 ?
O15 Ba1 O17 Li1 -110.6(7) 2_665 . . 1_655 ?
O8 Ba1 O17 Li1 66.5(7) 1_545 . . 1_655 ?
O13 Ba1 O17 Li1 -7.2(7) 2_765 . . 1_655 ?
O20 Ba1 O17 Li1 17.3(8) 1_545 . . 1_655 ?
O12 Ba1 O17 Li1 -49.4(7) 2_765 . . 1_655 ?
O16 Ba1 O17 Li1 135.3(8) 2_666 . . 1_655 ?
P5 Ba1 O17 Li1 25.5(8) 1_545 . . 1_655 ?
P1 Ba1 O17 Li1 -28.0(7) 2_765 . . 1_655 ?
P2 Ba1 O17 Li1 143.6(7) 2_666 . . 1_655 ?
O9 Ba1 O17 Ba2 46.1(4) 2_666 . . 2_666 ?
O6 Ba1 O17 Ba2 -45(2) 1_545 . . 2_666 ?
O15 Ba1 O17 Ba2 152.7(3) 2_665 . . 2_666 ?
O8 Ba1 O17 Ba2 -30.2(3) 1_545 . . 2_666 ?
O13 Ba1 O17 Ba2 -103.9(3) 2_765 . . 2_666 ?
O20 Ba1 O17 Ba2 -79.4(4) 1_545 . . 2_666 ?
O12 Ba1 O17 Ba2 -146.1(3) 2_765 . . 2_666 ?
O16 Ba1 O17 Ba2 38.6(2) 2_666 . . 2_666 ?
P5 Ba1 O17 Ba2 -71.2(4) 1_545 . . 2_666 ?
P1 Ba1 O17 Ba2 -124.7(2) 2_765 . . 2_666 ?
P2 Ba1 O17 Ba2 46.9(2) 2_666 . . 2_666 ?
O14 P6 O18 Li1 -135.6(12) . . . 2_665 ?
O15 P6 O18 Li1 97.3(13) . . . 2_665 ?
O1 P6 O18 Li1 -20.3(14) . . . 2_665 ?
Ba3 P6 O18 Li1 -135.5(14) 2_655 . . 2_665 ?
Ba1 P6 O18 Li1 105.2(13) 2_665 . . 2_665 ?
O14 P6 O18 Ba3 0.0(6) . . . 2_655 ?
O15 P6 O18 Ba3 -127.2(5) . . . 2_655 ?
O1 P6 O18 Ba3 115.2(4) . . . 2_655 ?
Li1 P6 O18 Ba3 135.5(14) 2_665 . . 2_655 ?
Ba1 P6 O18 Ba3 -119.3(3) 2_665 . . 2_655 ?
O6 P5 O19 Pb2 -83.7(9) . . . . ?
O20 P5 O19 Pb2 147.8(8) . . . . ?
O5 P5 O19 Pb2 31.7(10) . . . . ?
Ba1 P5 O19 Pb2 -140.9(5) 1_565 . . . ?
O6 P5 O19 Pb1 123.6(5) . . . . ?
O20 P5 O19 Pb1 -4.9(7) . . . . ?
O5 P5 O19 Pb1 -121.0(5) . . . . ?
Ba1 P5 O19 Pb1 66.4(7) 1_565 . . . ?
O4 Pb2 O19 P5 -149.4(10) . . . . ?
O12 Pb2 O19 P5 -64.8(9) 2_765 . . . ?
O15 Pb2 O19 P5 -160.4(8) . . . . ?
O4 Pb2 O19 Pb1 2.6(3) . . . . ?
O12 Pb2 O19 Pb1 87.2(4) 2_765 . . . ?
O15 Pb2 O19 Pb1 -8.4(12) . . . . ?
O14 Pb1 O19 P5 -119.5(6) 1_565 . . . ?
O14 Pb1 O19 P5 60.5(6) 2_765 . . . ?
O19 Pb1 O19 P5 44(100) 2_775 . . . ?
Ba3 Pb1 O19 P5 -159.4(5) 2_665 . . . ?
Ba3 Pb1 O19 P5 20.6(5) 1_665 . . . ?
O14 Pb1 O19 Pb2 79.7(4) 1_565 . . . ?
O14 Pb1 O19 Pb2 -100.3(4) 2_765 . . . ?
O19 Pb1 O19 Pb2 -117(100) 2_775 . . . ?
Ba3 Pb1 O19 Pb2 39.9(3) 2_665 . . . ?
Ba3 Pb1 O19 Pb2 -140.1(3) 1_665 . . . ?
O6 P5 O20 Ba3 144.7(14) . . . 1_665 ?
O19 P5 O20 Ba3 -87.0(15) . . . 1_665 ?
O5 P5 O20 Ba3 26.4(16) . . . 1_665 ?
Ba1 P5 O20 Ba3 137.4(16) 1_565 . . 1_665 ?
O6 P5 O20 Ba1 7.3(6) . . . 1_565 ?
O19 P5 O20 Ba1 135.6(5) . . . 1_565 ?
O5 P5 O20 Ba1 -111.0(4) . . . 1_565 ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         4.177
_refine_diff_density_min         -5.595
_refine_diff_density_rms         0.446
