# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 1437659'
_audit_update_record             
;
2015-11-18 deposited with the CCDC.
2016-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba3 Cs2 O14 P4'
_chemical_formula_weight         1025.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   9.017(6)
_cell_length_b                   9.606(6)
_cell_length_c                   18.689(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1618.9(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4920
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.091
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1800
_exptl_absorpt_coefficient_mu    12.109
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.1534
_exptl_absorpt_correction_T_max  0.4100
_exptl_absorpt_process_details   face-indexed

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9895
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         27.59
_reflns_number_total             3736
_reflns_number_gt                3581
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0189P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.482(18)
_refine_ls_number_reflns         3736
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0488
_refine_ls_wR_factor_gt          0.0479
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
Ba1 Ba 0.56707(4) 0.52635(3) 0.009153(19) 0.01535(8) Uani 1 1 d . . .
Ba2 Ba 0.41629(4) 1.14696(4) 0.115534(19) 0.01668(8) Uani 1 1 d . . .
Ba3 Ba 0.75150(4) 0.83376(3) 0.163047(18) 0.01451(8) Uani 1 1 d . . .
Cs1 Cs 0.26748(5) 0.66831(4) 0.16964(2) 0.02716(10) Uani 1 1 d . . .
Cs2 Cs 0.08267(4) 0.80834(4) 0.37167(2) 0.02063(9) Uani 1 1 d . . .
P1 P 0.21216(15) 0.40759(14) 0.00549(9) 0.0132(3) Uani 1 1 d . . .
P2 P 0.48066(15) 0.87333(15) -0.01010(8) 0.0129(3) Uani 1 1 d . . .
P3 P 0.11923(16) 1.04413(16) 0.20556(8) 0.0129(3) Uani 1 1 d . . .
P4 P 0.39666(17) 0.95887(16) 0.28590(8) 0.0151(3) Uani 1 1 d . . .
O1 O 0.8544(4) 0.5246(4) 0.0007(3) 0.0238(10) Uani 1 1 d . . .
O2 O 0.3321(4) 0.3882(4) 0.0616(3) 0.0237(10) Uani 1 1 d . . .
O3 O 0.2750(5) 0.4612(4) -0.0643(2) 0.0281(11) Uani 1 1 d . . .
O4 O 0.4533(5) 0.7639(4) -0.0676(3) 0.0233(10) Uani 1 1 d . . .
O5 O 0.6158(4) 0.9661(4) -0.0409(2) 0.0146(8) Uani 1 1 d . . .
O6 O 0.5327(5) 0.8072(5) 0.0587(2) 0.0265(11) Uani 1 1 d . . .
O7 O 0.5076(5) 0.9829(5) 0.2265(2) 0.0264(10) Uani 1 1 d . . .
O8 O 0.4128(5) 0.8170(4) 0.3200(3) 0.0355(13) Uani 1 1 d . . .
O9 O 0.3859(5) 1.0754(5) 0.3397(2) 0.0256(10) Uani 1 1 d . . .
O10 O 0.2344(4) 0.9441(4) 0.2481(2) 0.0232(10) Uani 1 1 d . . .
O11 O 0.1437(5) 1.0076(5) 0.1271(2) 0.0257(10) Uani 1 1 d . . .
O12 O 0.1747(5) 1.1913(4) 0.2197(2) 0.0243(10) Uani 1 1 d . . .
O13 O -0.0329(5) 1.0085(5) 0.2318(3) 0.0290(11) Uani 1 1 d . . .
O14 O 0.1149(4) 0.2807(4) -0.0041(3) 0.0229(9) 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
Ba1 O1 2.596(4) . ?
Ba1 O11 2.658(5) 4_565 ?
Ba1 O2 2.685(4) . ?
Ba1 O6 2.869(5) . ?
Ba1 O4 2.884(5) . ?
Ba1 O9 2.894(5) 3_645 ?
Ba1 O14 2.983(4) 4 ?
Ba1 O3 3.035(5) . ?
Ba1 Ba2 4.2565(18) 4_565 ?
Ba1 Cs2 4.3316(19) 2_564 ?
Ba1 Ba2 4.369(2) 1_545 ?
Ba1 Cs2 4.3956(18) 3_645 ?
Ba2 O8 2.549(4) 3_655 ?
Ba2 O2 2.639(4) 1_565 ?
Ba2 O7 2.731(5) . ?
Ba2 O1 2.783(5) 4_465 ?
Ba2 O11 2.807(5) . ?
Ba2 O14 2.834(5) 4_565 ?
Ba2 O12 2.952(5) . ?
Ba2 P1 3.537(2) 4_565 ?
Ba2 P4 3.665(2) . ?
Ba2 P1 3.726(2) 1_565 ?
Ba2 Ba1 4.2565(18) 4_465 ?
Ba2 Ba1 4.369(2) 1_565 ?
Ba3 O12 2.668(5) 3_645 ?
Ba3 O3 2.708(4) 4_565 ?
Ba3 O4 2.715(4) 4_565 ?
Ba3 O9 2.775(5) 3_645 ?
Ba3 O6 2.786(4) . ?
Ba3 O13 2.872(5) 1_655 ?
Ba3 O7 2.880(5) . ?
Ba3 Cs1 4.487(2) 3_655 ?
Ba3 Ba1 4.5011(19) 4_565 ?
Ba3 Cs1 4.647(3) . ?
Ba3 Ba2 4.757(2) 3_645 ?
Ba3 Cs2 4.842(3) 3_655 ?
Cs1 O10 3.043(4) . ?
Cs1 O5 3.054(4) 4_465 ?
Cs1 O13 3.198(5) 3_545 ?
Cs1 O9 3.255(5) 3_645 ?
Cs1 O7 3.324(5) 3_645 ?
Cs1 O8 3.413(5) . ?
Cs1 O2 3.414(5) . ?
Cs1 O6 3.434(5) . ?
Cs1 O4 3.477(5) 4_465 ?
Cs1 O11 3.536(5) . ?
Cs1 P4 3.730(2) 3_645 ?
Cs1 P2 3.967(2) 4_465 ?
Cs2 O10 2.984(5) . ?
Cs2 O14 3.061(5) 3 ?
Cs2 O12 3.093(4) 3_545 ?
Cs2 O3 3.129(5) 2_565 ?
Cs2 O8 3.130(6) . ?
Cs2 O1 3.213(5) 3_655 ?
Cs2 O5 3.251(4) 2_575 ?
Cs2 O13 3.408(5) . ?
Cs2 P3 3.441(2) 3_545 ?
Cs2 O13 3.498(5) 3_545 ?
Cs2 O11 3.538(5) 3_545 ?
Cs2 P1 3.640(2) 3 ?
P1 O3 1.512(4) . ?
P1 O14 1.512(4) . ?
P1 O2 1.517(4) . ?
P1 O5 1.633(4) 4_465 ?
P1 Ba2 3.537(2) 4_465 ?
P1 Cs2 3.640(2) 3_545 ?
P1 Ba2 3.726(2) 1_545 ?
P1 Cs2 3.739(2) 2_564 ?
P2 O6 1.509(4) . ?
P2 O1 1.513(4) 4_465 ?
P2 O4 1.523(4) . ?
P2 O5 1.615(4) . ?
P2 Cs2 3.816(2) 2_574 ?
P2 Cs1 3.967(2) 4_565 ?
P3 O13 1.496(5) . ?
P3 O12 1.522(4) . ?
P3 O11 1.524(5) . ?
P3 O10 1.623(4) . ?
P3 Cs2 3.441(2) 3 ?
P4 O9 1.508(5) . ?
P4 O8 1.511(4) . ?
P4 O7 1.512(5) . ?
P4 O10 1.631(4) . ?
P4 Cs1 3.730(2) 3_655 ?
O1 P2 1.513(4) 4_565 ?
O1 Ba2 2.783(5) 4_565 ?
O1 Cs2 3.213(5) 3_645 ?
O2 Ba2 2.639(4) 1_545 ?
O3 Ba3 2.708(4) 4_465 ?
O3 Cs2 3.129(4) 2_564 ?
O4 Ba3 2.716(4) 4_465 ?
O4 Cs1 3.477(5) 4_565 ?
O5 P1 1.633(4) 4_565 ?
O5 Cs1 3.054(4) 4_565 ?
O5 Cs2 3.251(4) 2_574 ?
O7 Cs1 3.324(5) 3_655 ?
O8 Ba2 2.549(4) 3_645 ?
O9 Ba3 2.775(5) 3_655 ?
O9 Ba1 2.894(5) 3_655 ?
O9 Cs1 3.255(5) 3_655 ?
O11 Ba1 2.658(5) 4_465 ?
O11 Cs2 3.538(5) 3 ?
O12 Ba3 2.668(5) 3_655 ?
O12 Cs2 3.093(4) 3 ?
O13 Ba3 2.872(5) 1_455 ?
O13 Cs1 3.198(5) 3 ?
O13 Cs2 3.498(5) 3 ?
O14 Ba2 2.834(5) 4_465 ?
O14 Ba1 2.983(4) 4_455 ?
O14 Cs2 3.061(5) 3_545 ?
O14 Cs2 3.682(5) 2_564 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ba1 O11 71.43(14) . 4_565 ?
O1 Ba1 O2 143.76(14) . . ?
O11 Ba1 O2 119.60(14) 4_565 . ?
O1 Ba1 O6 97.69(12) . . ?
O11 Ba1 O6 116.91(13) 4_565 . ?
O2 Ba1 O6 105.16(13) . . ?
O1 Ba1 O4 109.27(13) . . ?
O11 Ba1 O4 73.34(13) 4_565 . ?
O2 Ba1 O4 106.96(13) . . ?
O6 Ba1 O4 51.54(12) . . ?
O1 Ba1 O9 85.08(14) . 3_645 ?
O11 Ba1 O9 156.41(13) 4_565 3_645 ?
O2 Ba1 O9 80.79(13) . 3_645 ?
O6 Ba1 O9 63.12(12) . 3_645 ?
O4 Ba1 O9 114.12(13) . 3_645 ?
O1 Ba1 O14 81.21(12) . 4 ?
O11 Ba1 O14 79.09(13) 4_565 4 ?
O2 Ba1 O14 68.72(12) . 4 ?
O6 Ba1 O14 162.90(13) . 4 ?
O4 Ba1 O14 144.91(13) . 4 ?
O9 Ba1 O14 99.83(13) 3_645 4 ?
O1 Ba1 O3 146.86(14) . . ?
O11 Ba1 O3 76.55(13) 4_565 . ?
O2 Ba1 O3 51.55(13) . . ?
O6 Ba1 O3 104.23(12) . . ?
O4 Ba1 O3 68.26(11) . . ?
O9 Ba1 O3 126.99(12) 3_645 . ?
O14 Ba1 O3 84.68(12) 4 . ?
O1 Ba1 Ba2 39.26(10) . 4_565 ?
O11 Ba1 Ba2 40.13(9) 4_565 4_565 ?
O2 Ba1 Ba2 126.17(10) . 4_565 ?
O6 Ba1 Ba2 128.65(9) . 4_565 ?
O4 Ba1 Ba2 107.49(10) . 4_565 ?
O9 Ba1 Ba2 119.30(9) 3_645 4_565 ?
O14 Ba1 Ba2 59.25(8) 4 4_565 ?
O3 Ba1 Ba2 108.30(9) . 4_565 ?
O1 Ba1 Cs2 105.67(10) . 2_564 ?
O11 Ba1 Cs2 54.68(10) 4_565 2_564 ?
O2 Ba1 Cs2 66.65(11) . 2_564 ?
O6 Ba1 Cs2 148.83(8) . 2_564 ?
O4 Ba1 Cs2 100.46(9) . 2_564 ?
O9 Ba1 Cs2 138.18(9) 3_645 2_564 ?
O14 Ba1 Cs2 44.94(9) 4 2_564 ?
O3 Ba1 Cs2 46.24(8) . 2_564 ?
Ba2 Ba1 Cs2 67.39(4) 4_565 2_564 ?
O1 Ba1 Ba2 109.44(10) . 1_545 ?
O11 Ba1 Ba2 114.49(10) 4_565 1_545 ?
O2 Ba1 Ba2 34.52(9) . 1_545 ?
O6 Ba1 Ba2 127.15(10) . 1_545 ?
O4 Ba1 Ba2 140.87(9) . 1_545 ?
O9 Ba1 Ba2 74.77(9) 3_645 1_545 ?
O14 Ba1 Ba2 40.04(9) 4 1_545 ?
O3 Ba1 Ba2 76.33(8) . 1_545 ?
Ba2 Ba1 Ba2 98.81(4) 4_565 1_545 ?
Cs2 Ba1 Ba2 63.49(4) 2_564 1_545 ?
O1 Ba1 Cs2 46.41(11) . 3_645 ?
O11 Ba1 Cs2 103.89(10) 4_565 3_645 ?
O2 Ba1 Cs2 98.43(10) . 3_645 ?
O6 Ba1 Cs2 111.23(9) . 3_645 ?
O4 Ba1 Cs2 152.20(8) . 3_645 ?
O9 Ba1 Cs2 58.52(9) 3_645 3_645 ?
O14 Ba1 Cs2 56.01(9) 4 3_645 ?
O3 Ba1 Cs2 138.97(8) . 3_645 ?
Ba2 Ba1 Cs2 63.86(4) 4_565 3_645 ?
Cs2 Ba1 Cs2 99.84(4) 2_564 3_645 ?
Ba2 Ba1 Cs2 66.14(4) 1_545 3_645 ?
O8 Ba2 O2 77.99(14) 3_655 1_565 ?
O8 Ba2 O7 80.11(16) 3_655 . ?
O2 Ba2 O7 152.06(15) 1_565 . ?
O8 Ba2 O1 150.44(15) 3_655 4_465 ?
O2 Ba2 O1 99.44(14) 1_565 4_465 ?
O7 Ba2 O1 108.15(15) . 4_465 ?
O8 Ba2 O11 143.01(15) 3_655 . ?
O2 Ba2 O11 101.32(13) 1_565 . ?
O7 Ba2 O11 86.01(13) . . ?
O1 Ba2 O11 66.55(13) 4_465 . ?
O8 Ba2 O14 78.95(16) 3_655 4_565 ?
O2 Ba2 O14 71.69(13) 1_565 4_565 ?
O7 Ba2 O14 120.59(13) . 4_565 ?
O1 Ba2 O14 72.43(13) 4_465 4_565 ?
O11 Ba2 O14 136.63(13) . 4_565 ?
O8 Ba2 O12 92.42(15) 3_655 . ?
O2 Ba2 O12 85.01(13) 1_565 . ?
O7 Ba2 O12 78.76(13) . . ?
O1 Ba2 O12 116.87(12) 4_465 . ?
O11 Ba2 O12 51.09(12) . . ?
O14 Ba2 O12 156.32(11) 4_565 . ?
O8 Ba2 P1 86.63(13) 3_655 4_565 ?
O2 Ba2 P1 95.90(11) 1_565 4_565 ?
O7 Ba2 P1 99.94(10) . 4_565 ?
O1 Ba2 P1 64.18(9) 4_465 4_565 ?
O11 Ba2 P1 129.72(10) . 4_565 ?
O14 Ba2 P1 24.41(8) 4_565 4_565 ?
O12 Ba2 P1 178.51(9) . 4_565 ?
O8 Ba2 P4 86.23(13) 3_655 . ?
O2 Ba2 P4 138.68(11) 1_565 . ?
O7 Ba2 P4 21.67(10) . . ?
O1 Ba2 P4 112.12(11) 4_465 . ?
O11 Ba2 P4 69.86(9) . . ?
O14 Ba2 P4 142.18(9) 4_565 . ?
O12 Ba2 P4 57.50(9) . . ?
P1 Ba2 P4 121.26(4) 4_565 . ?
O8 Ba2 P1 97.43(12) 3_655 1_565 ?
O2 Ba2 P1 19.43(10) 1_565 1_565 ?
O7 Ba2 P1 162.84(10) . 1_565 ?
O1 Ba2 P1 82.41(10) 4_465 1_565 ?
O11 Ba2 P1 86.01(10) . 1_565 ?
O14 Ba2 P1 75.04(9) 4_565 1_565 ?
O12 Ba2 P1 84.40(9) . 1_565 ?
P1 Ba2 P1 96.85(4) 4_565 1_565 ?
P4 Ba2 P1 141.89(4) . 1_565 ?
O8 Ba2 Ba1 163.13(10) 3_655 4_465 ?
O2 Ba2 Ba1 85.49(10) 1_565 4_465 ?
O7 Ba2 Ba1 114.39(10) . 4_465 ?
O1 Ba2 Ba1 36.17(8) 4_465 4_465 ?
O11 Ba2 Ba1 37.61(9) . 4_465 ?
O14 Ba2 Ba1 99.27(10) 4_565 4_465 ?
O12 Ba2 Ba1 82.61(9) . 4_465 ?
P1 Ba2 Ba1 98.63(5) 4_565 4_465 ?
P4 Ba2 Ba1 104.30(4) . 4_465 ?
P1 Ba2 Ba1 66.12(4) 1_565 4_465 ?
O8 Ba2 Ba1 59.50(13) 3_655 1_565 ?
O2 Ba2 Ba1 35.22(9) 1_565 1_565 ?
O7 Ba2 Ba1 137.13(10) . 1_565 ?
O1 Ba2 Ba1 101.60(10) 4_465 1_565 ?
O11 Ba2 Ba1 134.86(9) . 1_565 ?
O14 Ba2 Ba1 42.63(8) 4_565 1_565 ?
O12 Ba2 Ba1 114.17(8) . 1_565 ?
P1 Ba2 Ba1 66.28(4) 4_565 1_565 ?
P4 Ba2 Ba1 145.25(3) . 1_565 ?
P1 Ba2 Ba1 48.86(4) 1_565 1_565 ?
Ba1 Ba2 Ba1 107.91(3) 4_465 1_565 ?
O12 Ba3 O3 156.01(13) 3_645 4_565 ?
O12 Ba3 O4 101.26(14) 3_645 4_565 ?
O3 Ba3 O4 75.58(14) 4_565 4_565 ?
O12 Ba3 O9 70.60(12) 3_645 3_645 ?
O3 Ba3 O9 132.28(13) 4_565 3_645 ?
O4 Ba3 O9 88.72(13) 4_565 3_645 ?
O12 Ba3 O6 134.79(12) 3_645 . ?
O3 Ba3 O6 69.19(13) 4_565 . ?
O4 Ba3 O6 89.03(15) 4_565 . ?
O9 Ba3 O6 65.71(12) 3_645 . ?
O12 Ba3 O13 76.33(13) 3_645 1_655 ?
O3 Ba3 O13 80.03(14) 4_565 1_655 ?
O4 Ba3 O13 92.42(14) 4_565 1_655 ?
O9 Ba3 O13 146.47(13) 3_645 1_655 ?
O6 Ba3 O13 147.79(13) . 1_655 ?
O12 Ba3 O7 96.17(14) 3_645 . ?
O3 Ba3 O7 88.77(14) 4_565 . ?
O4 Ba3 O7 162.55(14) 4_565 . ?
O9 Ba3 O7 96.42(14) 3_645 . ?
O6 Ba3 O7 78.05(14) . . ?
O13 Ba3 O7 92.40(13) 1_655 . ?
O12 Ba3 Cs1 78.73(10) 3_645 3_655 ?
O3 Ba3 Cs1 87.55(11) 4_565 3_655 ?
O4 Ba3 Cs1 136.96(9) 4_565 3_655 ?
O9 Ba3 Cs1 129.55(10) 3_645 3_655 ?
O6 Ba3 Cs1 121.76(10) . 3_655 ?
O13 Ba3 Cs1 45.21(10) 1_655 3_655 ?
O7 Ba3 Cs1 47.75(10) . 3_655 ?
O12 Ba3 Ba1 125.64(10) 3_645 4_565 ?
O3 Ba3 Ba1 41.05(10) 4_565 4_565 ?
O4 Ba3 Ba1 37.80(9) 4_565 4_565 ?
O9 Ba3 Ba1 122.41(10) 3_645 4_565 ?
O6 Ba3 Ba1 88.55(10) . 4_565 ?
O13 Ba3 Ba1 73.58(10) 1_655 4_565 ?
O7 Ba3 Ba1 128.94(10) . 4_565 ?
Cs1 Ba3 Ba1 107.97(4) 3_655 4_565 ?
O12 Ba3 Cs1 92.12(9) 3_645 . ?
O3 Ba3 Cs1 109.90(10) 4_565 . ?
O4 Ba3 Cs1 121.91(10) 4_565 . ?
O9 Ba3 Cs1 43.54(9) 3_645 . ?
O6 Ba3 Cs1 47.30(9) . . ?
O13 Ba3 Cs1 145.48(10) 1_655 . ?
O7 Ba3 Cs1 56.09(10) . . ?
Cs1 Ba3 Cs1 100.993(19) 3_655 . ?
Ba1 Ba3 Cs1 135.64(2) 4_565 . ?
O12 Ba3 Ba2 34.04(10) 3_645 3_645 ?
O3 Ba3 Ba2 153.16(10) 4_565 3_645 ?
O4 Ba3 Ba2 130.86(10) 4_565 3_645 ?
O9 Ba3 Ba2 62.41(9) 3_645 3_645 ?
O6 Ba3 Ba2 110.42(10) . 3_645 ?
O13 Ba3 Ba2 92.68(10) 1_655 3_645 ?
O7 Ba3 Ba2 65.59(10) . 3_645 ?
Cs1 Ba3 Ba2 69.63(4) 3_655 3_645 ?
Ba1 Ba3 Ba2 159.320(14) 4_565 3_645 ?
Cs1 Ba3 Ba2 63.204(17) . 3_645 ?
O12 Ba3 Cs2 121.07(9) 3_645 3_655 ?
O3 Ba3 Cs2 36.83(9) 4_565 3_655 ?
O4 Ba3 Cs2 91.75(9) 4_565 3_655 ?
O9 Ba3 Cs2 167.89(9) 3_645 3_655 ?
O6 Ba3 Cs2 102.19(9) . 3_655 ?
O13 Ba3 Cs2 45.61(9) 1_655 3_655 ?
O7 Ba3 Cs2 79.77(10) . 3_655 ?
Cs1 Ba3 Cs2 55.30(3) 3_655 3_655 ?
Ba1 Ba3 Cs2 55.096(10) 4_565 3_655 ?
Cs1 Ba3 Cs2 128.005(10) . 3_655 ?
Ba2 Ba3 Cs2 124.748(15) 3_645 3_655 ?
O10 Cs1 O5 134.74(10) . 4_465 ?
O10 Cs1 O13 94.32(12) . 3_545 ?
O5 Cs1 O13 87.40(12) 4_465 3_545 ?
O10 Cs1 O9 111.03(11) . 3_645 ?
O5 Cs1 O9 105.77(11) 4_465 3_645 ?
O13 Cs1 O9 122.32(11) 3_545 3_645 ?
O10 Cs1 O7 104.16(12) . 3_645 ?
O5 Cs1 O7 120.45(11) 4_465 3_645 ?
O13 Cs1 O7 79.05(11) 3_545 3_645 ?
O9 Cs1 O7 45.48(11) 3_645 3_645 ?
O10 Cs1 O8 43.65(10) . . ?
O5 Cs1 O8 175.80(11) 4_465 . ?
O13 Cs1 O8 88.89(12) 3_545 . ?
O9 Cs1 O8 77.91(12) 3_645 . ?
O7 Cs1 O8 60.62(11) 3_645 . ?
O10 Cs1 O2 171.10(11) . . ?
O5 Cs1 O2 43.72(10) 4_465 . ?
O13 Cs1 O2 94.32(12) 3_545 . ?
O9 Cs1 O2 65.68(10) 3_645 . ?
O7 Cs1 O2 79.59(11) 3_645 . ?
O8 Cs1 O2 138.69(10) . . ?
O10 Cs1 O6 91.20(12) . . ?
O5 Cs1 O6 90.03(11) 4_465 . ?
O13 Cs1 O6 174.17(11) 3_545 . ?
O9 Cs1 O6 53.53(10) 3_645 . ?
O7 Cs1 O6 97.81(11) 3_645 . ?
O8 Cs1 O6 93.85(12) . . ?
O2 Cs1 O6 80.23(11) . . ?
O10 Cs1 O4 91.24(10) . 4_465 ?
O5 Cs1 O4 44.11(10) 4_465 4_465 ?
O13 Cs1 O4 82.34(12) 3_545 4_465 ?
O9 Cs1 O4 143.54(11) 3_645 4_465 ?
O7 Cs1 O4 156.59(10) 3_645 4_465 ?
O8 Cs1 O4 133.31(10) . 4_465 ?
O2 Cs1 O4 87.83(10) . 4_465 ?
O6 Cs1 O4 99.41(11) . 4_465 ?
O10 Cs1 O11 43.52(11) . . ?
O5 Cs1 O11 94.08(11) 4_465 . ?
O13 Cs1 O11 111.29(11) 3_545 . ?
O9 Cs1 O11 122.95(10) 3_645 . ?
O7 Cs1 O11 144.85(10) 3_645 . ?
O8 Cs1 O11 85.44(10) . . ?
O2 Cs1 O11 130.34(11) . . ?
O6 Cs1 O11 74.10(11) . . ?
O4 Cs1 O11 56.41(10) 4_465 . ?
O10 Cs1 P4 116.22(8) . 3_645 ?
O5 Cs1 P4 108.13(8) 4_465 3_645 ?
O13 Cs1 P4 98.62(9) 3_545 3_645 ?
O9 Cs1 P4 23.71(8) 3_645 3_645 ?
O7 Cs1 P4 23.88(8) 3_645 3_645 ?
O8 Cs1 P4 74.38(9) . 3_645 ?
O2 Cs1 P4 64.42(7) . 3_645 ?
O6 Cs1 P4 77.21(8) . 3_645 ?
O4 Cs1 P4 152.24(7) 4_465 3_645 ?
O11 Cs1 P4 143.49(7) . 3_645 ?
O10 Cs1 P2 112.72(8) . 4_465 ?
O5 Cs1 P2 22.07(7) 4_465 4_465 ?
O13 Cs1 P2 87.32(10) 3_545 4_465 ?
O9 Cs1 P2 123.91(9) 3_645 4_465 ?
O7 Cs1 P2 141.49(9) 3_645 4_465 ?
O8 Cs1 P2 155.65(8) . 4_465 ?
O2 Cs1 P2 65.62(8) . 4_465 ?
O6 Cs1 P2 92.26(9) . 4_465 ?
O4 Cs1 P2 22.39(7) 4_465 4_465 ?
O11 Cs1 P2 73.63(8) . 4_465 ?
P4 Cs1 P2 129.97(4) 3_645 4_465 ?
O10 Cs2 O14 158.49(11) . 3 ?
O10 Cs2 O12 94.35(12) . 3_545 ?
O14 Cs2 O12 88.73(12) 3 3_545 ?
O10 Cs2 O3 118.02(12) . 2_565 ?
O14 Cs2 O3 81.82(12) 3 2_565 ?
O12 Cs2 O3 102.60(11) 3_545 2_565 ?
O10 Cs2 O8 46.65(11) . . ?
O14 Cs2 O8 143.65(12) 3 . ?
O12 Cs2 O8 123.55(13) 3_545 . ?
O3 Cs2 O8 75.53(12) 2_565 . ?
O10 Cs2 O1 102.17(12) . 3_655 ?
O14 Cs2 O1 63.82(11) 3 3_655 ?
O12 Cs2 O1 141.02(11) 3_545 3_655 ?
O3 Cs2 O1 100.28(11) 2_565 3_655 ?
O8 Cs2 O1 92.52(12) . 3_655 ?
O10 Cs2 O5 110.49(11) . 2_575 ?
O14 Cs2 O5 48.00(10) 3 2_575 ?
O12 Cs2 O5 96.13(11) 3_545 2_575 ?
O3 Cs2 O5 125.82(11) 2_565 2_575 ?
O8 Cs2 O5 131.36(11) . 2_575 ?
O1 Cs2 O5 45.03(10) 3_655 2_575 ?
O10 Cs2 O13 45.58(11) . . ?
O14 Cs2 O13 119.41(11) 3 . ?
O12 Cs2 O13 63.41(11) 3_545 . ?
O3 Cs2 O13 152.37(12) 2_565 . ?
O8 Cs2 O13 92.23(11) . . ?
O1 Cs2 O13 104.99(12) 3_655 . ?
O5 Cs2 O13 80.86(11) 2_575 . ?
O10 Cs2 P3 103.91(9) . 3_545 ?
O14 Cs2 P3 88.12(9) 3 3_545 ?
O12 Cs2 P3 26.26(8) 3_545 3_545 ?
O3 Cs2 P3 76.53(9) 2_565 3_545 ?
O8 Cs2 P3 113.15(10) . 3_545 ?
O1 Cs2 P3 151.84(8) 3_655 3_545 ?
O5 Cs2 P3 114.28(8) 2_575 3_545 ?
O13 Cs2 P3 86.14(9) . 3_545 ?
O10 Cs2 O13 89.49(12) . 3_545 ?
O14 Cs2 O13 107.51(11) 3 3_545 ?
O12 Cs2 O13 45.50(10) 3_545 3_545 ?
O3 Cs2 O13 65.34(12) 2_565 3_545 ?
O8 Cs2 O13 88.47(12) . 3_545 ?
O1 Cs2 O13 164.85(11) 3_655 3_545 ?
O5 Cs2 O13 139.12(10) 2_575 3_545 ?
O13 Cs2 O13 90.08(5) . 3_545 ?
P3 Cs2 O13 24.89(8) 3_545 3_545 ?
O10 Cs2 O11 128.80(10) . 3_545 ?
O14 Cs2 O11 65.67(11) 3 3_545 ?
O12 Cs2 O11 43.42(10) 3_545 3_545 ?
O3 Cs2 O11 63.78(12) 2_565 3_545 ?
O8 Cs2 O11 124.91(11) . 3_545 ?
O1 Cs2 O11 128.68(11) 3_655 3_545 ?
O5 Cs2 O11 102.91(11) 2_575 3_545 ?
O13 Cs2 O11 106.82(11) . 3_545 ?
P3 Cs2 O11 25.18(7) 3_545 3_545 ?
O13 Cs2 O11 42.02(11) 3_545 3_545 ?
O10 Cs2 P1 135.11(8) . 3 ?
O14 Cs2 P1 24.15(8) 3 3 ?
O12 Cs2 P1 83.99(10) 3_545 3 ?
O3 Cs2 P1 105.97(10) 2_565 3 ?
O8 Cs2 P1 151.91(10) . 3 ?
O1 Cs2 P1 59.44(8) 3_655 3 ?
O5 Cs2 P1 26.65(7) 2_575 3 ?
O13 Cs2 P1 96.47(9) . 3 ?
P3 Cs2 P1 94.09(5) 3_545 3 ?
O13 Cs2 P1 118.07(8) 3_545 3 ?
O11 Cs2 P1 77.78(8) 3_545 3 ?
O3 P1 O14 113.0(3) . . ?
O3 P1 O2 111.7(3) . . ?
O14 P1 O2 113.3(2) . . ?
O3 P1 O5 107.2(2) . 4_465 ?
O14 P1 O5 109.8(2) . 4_465 ?
O2 P1 O5 101.0(2) . 4_465 ?
O3 P1 Ba2 77.4(2) . 4_465 ?
O14 P1 Ba2 50.76(18) . 4_465 ?
O2 P1 Ba2 163.98(18) . 4_465 ?
O5 P1 Ba2 88.15(15) 4_465 4_465 ?
O3 P1 Cs2 155.1(2) . 3_545 ?
O14 P1 Cs2 55.93(18) . 3_545 ?
O2 P1 Cs2 93.02(19) . 3_545 ?
O5 P1 Cs2 63.27(15) 4_465 3_545 ?
Ba2 P1 Cs2 79.25(6) 4_465 3_545 ?
O3 P1 Ba2 121.32(18) . 1_545 ?
O14 P1 Ba2 79.06(18) . 1_545 ?
O2 P1 Ba2 35.35(17) . 1_545 ?
O5 P1 Ba2 122.59(16) 4_465 1_545 ?
Ba2 P1 Ba2 128.76(5) 4_465 1_545 ?
Cs2 P1 Ba2 80.60(5) 3_545 1_545 ?
O3 P1 Cs2 55.04(17) . 2_564 ?
O14 P1 Cs2 76.16(18) . 2_564 ?
O2 P1 Cs2 92.37(19) . 2_564 ?
O5 P1 Cs2 161.23(15) 4_465 2_564 ?
Ba2 P1 Cs2 82.15(5) 4_465 2_564 ?
Cs2 P1 Cs2 129.64(5) 3_545 2_564 ?
Ba2 P1 Cs2 75.64(5) 1_545 2_564 ?
O6 P2 O1 114.1(3) . 4_465 ?
O6 P2 O4 111.2(3) . . ?
O1 P2 O4 114.0(2) 4_465 . ?
O6 P2 O5 107.5(2) . . ?
O1 P2 O5 104.6(2) 4_465 . ?
O4 P2 O5 104.6(2) . . ?
O6 P2 Cs2 151.33(19) . 2_574 ?
O1 P2 Cs2 55.60(18) 4_465 2_574 ?
O4 P2 Cs2 96.90(19) . 2_574 ?
O5 P2 Cs2 57.62(15) . 2_574 ?
O6 P2 Cs1 113.29(19) . 4_565 ?
O1 P2 Cs1 130.0(2) 4_465 4_565 ?
O4 P2 Cs1 60.39(18) . 4_565 ?
O5 P2 Cs1 45.27(14) . 4_565 ?
Cs2 P2 Cs1 75.12(4) 2_574 4_565 ?
O13 P3 O12 117.2(3) . . ?
O13 P3 O11 113.3(3) . . ?
O12 P3 O11 109.5(3) . . ?
O13 P3 O10 106.9(2) . . ?
O12 P3 O10 104.7(2) . . ?
O11 P3 O10 104.0(3) . . ?
O13 P3 Cs2 79.69(19) . 3 ?
O12 P3 Cs2 64.00(17) . 3 ?
O11 P3 Cs2 80.96(18) . 3 ?
O10 P3 Cs2 168.75(15) . 3 ?
O9 P4 O8 113.2(3) . . ?
O9 P4 O7 114.8(3) . . ?
O8 P4 O7 112.6(3) . . ?
O9 P4 O10 107.2(2) . . ?
O8 P4 O10 101.0(2) . . ?
O7 P4 O10 106.8(3) . . ?
O9 P4 Ba2 102.5(2) . . ?
O8 P4 Ba2 143.7(2) . . ?
O7 P4 Ba2 41.83(18) . . ?
O10 P4 Ba2 73.15(16) . . ?
O9 P4 Cs1 60.22(17) . 3_655 ?
O8 P4 Cs1 108.34(19) . 3_655 ?
O7 P4 Cs1 62.86(19) . 3_655 ?
O10 P4 Cs1 150.68(15) . 3_655 ?
Ba2 P4 Cs1 83.59(4) . 3_655 ?
P2 O1 Ba1 137.7(2) 4_565 . ?
P2 O1 Ba2 108.9(2) 4_565 4_565 ?
Ba1 O1 Ba2 104.57(14) . 4_565 ?
P2 O1 Cs2 101.5(2) 4_565 3_645 ?
Ba1 O1 Cs2 97.78(13) . 3_645 ?
Ba2 O1 Cs2 99.28(13) 4_565 3_645 ?
P1 O2 Ba2 125.2(2) . 1_545 ?
P1 O2 Ba1 104.5(2) . . ?
Ba2 O2 Ba1 110.26(14) 1_545 . ?
P1 O2 Cs1 101.0(2) . . ?
Ba2 O2 Cs1 121.00(17) 1_545 . ?
Ba1 O2 Cs1 87.76(12) . . ?
P1 O3 Ba3 143.8(2) . 4_465 ?
P1 O3 Ba1 90.3(2) . . ?
Ba3 O3 Ba1 103.07(14) 4_465 . ?
P1 O3 Cs2 101.6(2) . 2_564 ?
Ba3 O3 Cs2 111.91(15) 4_465 2_564 ?
Ba1 O3 Cs2 89.29(12) . 2_564 ?
P2 O4 Ba3 144.2(2) . 4_465 ?
P2 O4 Ba1 97.9(2) . . ?
Ba3 O4 Ba1 106.95(13) 4_465 . ?
P2 O4 Cs1 97.22(19) . 4_565 ?
Ba3 O4 Cs1 104.50(15) 4_465 4_565 ?
Ba1 O4 Cs1 97.52(12) . 4_565 ?
P2 O5 P1 131.9(3) . 4_565 ?
P2 O5 Cs1 112.66(19) . 4_565 ?
P1 O5 Cs1 113.26(18) 4_565 4_565 ?
P2 O5 Cs2 97.56(17) . 2_574 ?
P1 O5 Cs2 90.08(17) 4_565 2_574 ?
Cs1 O5 Cs2 97.60(11) 4_565 2_574 ?
P2 O6 Ba3 141.1(2) . . ?
P2 O6 Ba1 98.9(2) . . ?
Ba3 O6 Ba1 103.62(14) . . ?
P2 O6 Cs1 117.5(2) . . ?
Ba3 O6 Cs1 96.10(13) . . ?
Ba1 O6 Cs1 84.54(11) . . ?
P4 O7 Ba2 116.5(2) . . ?
P4 O7 Ba3 137.0(3) . . ?
Ba2 O7 Ba3 101.81(15) . . ?
P4 O7 Cs1 93.3(2) . 3_655 ?
Ba2 O7 Cs1 108.56(15) . 3_655 ?
Ba3 O7 Cs1 92.35(13) . 3_655 ?
P4 O8 Ba2 146.6(3) . 3_645 ?
P4 O8 Cs2 93.6(2) . . ?
Ba2 O8 Cs2 114.33(17) 3_645 . ?
P4 O8 Cs1 89.6(2) . . ?
Ba2 O8 Cs1 110.68(16) 3_645 . ?
Cs2 O8 Cs1 83.00(11) . . ?
P4 O9 Ba3 132.8(2) . 3_655 ?
P4 O9 Ba1 121.4(2) . 3_655 ?
Ba3 O9 Ba1 103.25(13) 3_655 3_655 ?
P4 O9 Cs1 96.08(19) . 3_655 ?
Ba3 O9 Cs1 100.51(14) 3_655 3_655 ?
Ba1 O9 Cs1 87.51(11) 3_655 3_655 ?
P4 O9 Cs2 69.50(17) . . ?
Ba3 O9 Cs2 106.60(13) 3_655 . ?
Ba1 O9 Cs2 80.92(11) 3_655 . ?
Cs1 O9 Cs2 152.29(14) 3_655 . ?
P3 O10 P4 137.3(3) . . ?
P3 O10 Cs2 110.1(2) . . ?
P4 O10 Cs2 96.57(19) . . ?
P3 O10 Cs1 110.0(2) . . ?
P4 O10 Cs1 101.33(18) . . ?
Cs2 O10 Cs1 92.14(11) . . ?
P3 O11 Ba1 155.8(3) . 4_465 ?
P3 O11 Ba2 95.2(2) . . ?
Ba1 O11 Ba2 102.26(14) 4_465 . ?
P3 O11 Cs1 92.39(19) . . ?
Ba1 O11 Cs1 100.63(13) 4_465 . ?
Ba2 O11 Cs1 100.40(13) . . ?
P3 O11 Cs2 73.86(17) . 3 ?
Ba1 O11 Cs2 87.50(12) 4_465 3 ?
Ba2 O11 Cs2 96.67(13) . 3 ?
Cs1 O11 Cs2 159.00(14) . 3 ?
P3 O12 Ba3 134.5(3) . 3_655 ?
P3 O12 Ba2 89.7(2) . . ?
Ba3 O12 Ba2 115.56(15) 3_655 . ?
P3 O12 Cs2 89.74(19) . 3 ?
Ba3 O12 Cs2 117.00(14) 3_655 3 ?
Ba2 O12 Cs2 104.02(15) . 3 ?
P3 O13 Ba3 127.4(3) . 1_455 ?
P3 O13 Cs1 133.3(3) . 3 ?
Ba3 O13 Cs1 95.18(13) 1_455 3 ?
P3 O13 Cs2 95.7(2) . . ?
Ba3 O13 Cs2 102.72(14) 1_455 . ?
Cs1 O13 Cs2 91.79(13) 3 . ?
P3 O13 Cs2 75.43(18) . 3 ?
Ba3 O13 Cs2 98.46(13) 1_455 3 ?
Cs1 O13 Cs2 80.69(11) 3 3 ?
Cs2 O13 Cs2 158.09(15) . 3 ?
P1 O14 Ba2 104.8(2) . 4_465 ?
P1 O14 Ba1 152.2(2) . 4_455 ?
Ba2 O14 Ba1 97.33(13) 4_465 4_455 ?
P1 O14 Cs2 99.9(2) . 3_545 ?
Ba2 O14 Cs2 101.83(13) 4_465 3_545 ?
Ba1 O14 Cs2 91.55(12) 4_455 3_545 ?
P1 O14 Cs2 80.35(18) . 2_564 ?
Ba2 O14 Cs2 93.53(14) 4_465 2_564 ?
Ba1 O14 Cs2 81.79(10) 4_455 2_564 ?
Cs2 O14 Cs2 163.95(15) 3_545 2_564 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.689
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.190
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1437660'
_audit_update_record             
;
2015-11-18 deposited with the CCDC.
2016-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba Cs2 O7 P2'
_chemical_formula_weight         577.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   10.758(3)
_cell_length_b                   6.182(2)
_cell_length_c                   13.867(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.215(3)
_cell_angle_gamma                90.00
_cell_volume                     889.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1740
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      27.58

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.108
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    12.881
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2302
_exptl_absorpt_correction_T_max  0.4379
_exptl_absorpt_process_details   Face-indexed

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector '
_diffrn_measurement_method       'phi and omega scans '
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5122
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         27.64
_reflns_number_total             2052
_reflns_number_gt                1649
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0270P)²+1.8687P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0129(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2052
_refine_ls_number_parameters     110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0738
_refine_ls_wR_factor_gt          0.0691
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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
Cs1 Cs 0.36191(4) 0.23535(6) 0.84331(4) 0.03241(15) Uani 1 1 d . . .
Cs2 Cs 0.64078(3) 0.22385(6) 0.67402(3) 0.02218(14) Uani 1 1 d . . .
Ba1 Ba 0.75112(2) 0.25734(5) 0.99147(2) 0.01346(12) Uani 1 1 d . . .
P1 P 0.45925(12) 0.7237(2) 0.63545(10) 0.0130(3) Uani 1 1 d . . .
P2 P 0.96823(12) 0.2401(2) 0.64149(10) 0.0129(3) Uani 1 1 d . . .
O1 O 0.8991(3) 0.0291(6) 0.6444(3) 0.0193(8) Uani 1 1 d . . .
O2 O 0.5975(3) 0.7130(6) 0.6310(3) 0.0265(9) Uani 1 1 d . . .
O3 O 0.3946(3) 0.5050(6) 0.6262(3) 0.0280(9) Uani 1 1 d . . .
O4 O 0.4610(4) 0.8125(7) 0.7447(3) 0.0310(10) Uani 1 1 d . . .
O5 O 0.3805(4) 0.8937(6) 0.5685(3) 0.0288(9) Uani 1 1 d . . .
O6 O 1.0777(4) 0.2223(7) 0.5935(4) 0.0395(12) Uani 1 1 d . . .
O7 O 0.8799(4) 0.4260(6) 0.6028(3) 0.0368(11) 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
Cs1 O1 3.116(4) 2_656 ?
Cs1 O6 3.155(5) 2_656 ?
Cs1 O3 3.230(4) 2_546 ?
Cs1 O4 3.256(4) 1_545 ?
Cs1 O7 3.293(4) 2_646 ?
Cs1 O5 3.305(4) 2_546 ?
Cs1 O6 3.309(4) 2_646 ?
Cs1 O4 3.400(4) 2_546 ?
Cs1 O3 3.539(4) . ?
Cs1 P2 3.5431(16) 2_646 ?
Cs1 P1 3.5444(18) 2_546 ?
Cs1 P2 3.5944(16) 2_656 ?
Cs2 O3 3.091(4) . ?
Cs2 O2 3.094(4) . ?
Cs2 O1 3.152(3) . ?
Cs2 O2 3.225(4) 1_545 ?
Cs2 O7 3.239(4) . ?
Cs2 O1 3.263(4) 2_656 ?
Cs2 O2 3.354(4) 2_646 ?
Cs2 O5 3.390(4) 3_666 ?
Cs2 O5 3.464(4) 1_545 ?
Cs2 O4 3.488(5) 1_545 ?
Cs2 P1 3.6193(16) . ?
Cs2 P1 3.6211(16) 1_545 ?
Ba1 O6 2.623(4) 4_566 ?
Ba1 O7 2.631(4) 2_646 ?
Ba1 O5 2.637(4) 4_676 ?
Ba1 O3 2.644(4) 4_666 ?
Ba1 O2 2.657(4) 2_646 ?
Ba1 O1 2.718(3) 2_656 ?
Ba1 Cs2 4.0420(10) 2_656 ?
Ba1 Cs1 4.1793(10) 3_657 ?
Ba1 Cs1 4.2457(10) 3_667 ?
Ba1 Cs2 4.2923(12) 4_666 ?
P1 O2 1.506(4) . ?
P1 O5 1.507(4) . ?
P1 O3 1.510(4) . ?
P1 O4 1.607(4) . ?
P1 Cs1 3.5444(17) 2_556 ?
P1 Cs2 3.6211(16) 1_565 ?
P1 Cs2 4.1541(19) 3_666 ?
P2 O7 1.498(4) . ?
P2 O6 1.501(4) . ?
P2 O1 1.508(4) . ?
P2 O4 1.624(4) 2_646 ?
P2 Cs1 3.5431(16) 2_656 ?
P2 Cs1 3.5944(16) 2_646 ?
P2 Cs1 3.9933(19) 4_665 ?
O1 Ba1 2.718(3) 2_646 ?
O1 Cs1 3.116(4) 2_646 ?
O1 Cs2 3.263(4) 2_646 ?
O2 Ba1 2.657(4) 2_656 ?
O2 Cs2 3.225(4) 1_565 ?
O2 Cs2 3.354(4) 2_656 ?
O3 Ba1 2.644(4) 4_565 ?
O3 Cs1 3.230(4) 2_556 ?
O4 P2 1.624(4) 2_656 ?
O4 Cs1 3.256(4) 1_565 ?
O4 Cs1 3.400(4) 2_556 ?
O4 Cs2 3.488(5) 1_565 ?
O5 Ba1 2.637(4) 4_575 ?
O5 Cs1 3.305(4) 2_556 ?
O5 Cs2 3.390(4) 3_666 ?
O5 Cs2 3.464(4) 1_565 ?
O6 Ba1 2.623(4) 4_665 ?
O6 Cs1 3.155(4) 2_646 ?
O6 Cs1 3.309(4) 2_656 ?
O6 Cs1 3.642(5) 4_665 ?
O7 Ba1 2.631(4) 2_656 ?
O7 Cs1 3.293(4) 2_656 ?
O7 Cs2 3.659(5) 2_656 ?
O7 Cs1 3.689(5) 4_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cs1 O6 47.31(9) 2_656 2_656 ?
O1 Cs1 O3 166.14(10) 2_656 2_546 ?
O6 Cs1 O3 120.33(10) 2_656 2_546 ?
O1 Cs1 O4 97.72(10) 2_656 1_545 ?
O6 Cs1 O4 144.72(11) 2_656 1_545 ?
O3 Cs1 O4 94.95(11) 2_546 1_545 ?
O1 Cs1 O7 72.02(10) 2_656 2_646 ?
O6 Cs1 O7 113.03(10) 2_656 2_646 ?
O3 Cs1 O7 114.39(10) 2_546 2_646 ?
O4 Cs1 O7 43.90(10) 1_545 2_646 ?
O1 Cs1 O5 121.81(9) 2_656 2_546 ?
O6 Cs1 O5 74.90(10) 2_656 2_546 ?
O3 Cs1 O5 45.42(9) 2_546 2_546 ?
O4 Cs1 O5 140.36(10) 1_545 2_546 ?
O7 Cs1 O5 142.03(11) 2_646 2_546 ?
O1 Cs1 O6 116.25(10) 2_656 2_646 ?
O6 Cs1 O6 146.02(17) 2_656 2_646 ?
O3 Cs1 O6 70.00(10) 2_546 2_646 ?
O4 Cs1 O6 43.83(10) 1_545 2_646 ?
O7 Cs1 O6 44.59(11) 2_646 2_646 ?
O5 Cs1 O6 107.76(10) 2_546 2_646 ?
O1 Cs1 O4 133.52(9) 2_656 2_546 ?
O6 Cs1 O4 94.72(11) 2_656 2_546 ?
O3 Cs1 O4 44.06(9) 2_546 2_546 ?
O4 Cs1 O4 112.22(11) 1_545 2_546 ?
O7 Cs1 O4 152.19(10) 2_646 2_546 ?
O5 Cs1 O4 42.31(9) 2_546 2_546 ?
O6 Cs1 O4 109.91(10) 2_646 2_546 ?
O1 Cs1 O3 60.46(9) 2_656 . ?
O6 Cs1 O3 74.19(10) 2_656 . ?
O3 Cs1 O3 126.74(5) 2_546 . ?
O4 Cs1 O3 84.52(10) 1_545 . ?
O7 Cs1 O3 101.58(10) 2_646 . ?
O5 Cs1 O3 116.06(10) 2_546 . ?
O6 Cs1 O3 128.35(10) 2_646 . ?
O4 Cs1 O3 87.06(8) 2_546 . ?
O1 Cs1 P2 95.45(7) 2_656 2_646 ?
O6 Cs1 P2 137.95(9) 2_656 2_646 ?
O3 Cs1 P2 93.23(7) 2_546 2_646 ?
O4 Cs1 P2 27.22(7) 1_545 2_646 ?
O7 Cs1 P2 24.97(7) 2_646 2_646 ?
O5 Cs1 P2 132.73(7) 2_546 2_646 ?
O6 Cs1 P2 25.01(7) 2_646 2_646 ?
O4 Cs1 P2 127.23(7) 2_546 2_646 ?
O3 Cs1 P2 107.02(7) . 2_646 ?
O1 Cs1 P1 144.67(7) 2_656 2_546 ?
O6 Cs1 P1 97.50(8) 2_656 2_546 ?
O3 Cs1 P1 25.21(7) 2_546 2_546 ?
O4 Cs1 P1 116.89(8) 1_545 2_546 ?
O7 Cs1 P1 138.75(8) 2_646 2_546 ?
O5 Cs1 P1 25.11(7) 2_546 2_546 ?
O6 Cs1 P1 94.95(7) 2_646 2_546 ?
O4 Cs1 P1 26.66(6) 2_546 2_546 ?
O3 Cs1 P1 113.39(6) . 2_546 ?
P2 Cs1 P1 118.44(3) 2_646 2_546 ?
O1 Cs1 P2 24.67(6) 2_656 2_656 ?
O6 Cs1 P2 24.61(7) 2_656 2_656 ?
O3 Cs1 P2 144.46(7) 2_546 2_656 ?
O4 Cs1 P2 120.27(9) 1_545 2_656 ?
O7 Cs1 P2 96.05(8) 2_646 2_656 ?
O5 Cs1 P2 99.17(7) 2_546 2_656 ?
O6 Cs1 P2 139.04(9) 2_646 2_656 ?
O4 Cs1 P2 110.80(7) 2_546 2_656 ?
O3 Cs1 P2 58.56(6) . 2_656 ?
P2 Cs1 P2 120.02(4) 2_646 2_656 ?
P1 Cs1 P2 120.29(3) 2_546 2_656 ?
O3 Cs2 O2 48.07(10) . . ?
O3 Cs2 O1 157.19(10) . . ?
O2 Cs2 O1 116.19(9) . . ?
O3 Cs2 O2 115.92(10) . 1_545 ?
O2 Cs2 O2 156.11(14) . 1_545 ?
O1 Cs2 O2 72.01(9) . 1_545 ?
O3 Cs2 O7 114.96(10) . . ?
O2 Cs2 O7 69.84(10) . . ?
O1 Cs2 O7 46.36(9) . . ?
O2 Cs2 O7 114.14(10) 1_545 . ?
O3 Cs2 O1 64.01(10) . 2_656 ?
O2 Cs2 O1 62.62(10) . 2_656 ?
O1 Cs2 O1 128.32(5) . 2_656 ?
O2 Cs2 O1 131.86(9) 1_545 2_656 ?
O7 Cs2 O1 106.74(10) . 2_656 ?
O3 Cs2 O2 132.45(10) . 2_646 ?
O2 Cs2 O2 103.12(11) . 2_646 ?
O1 Cs2 O2 61.00(9) . 2_646 ?
O2 Cs2 O2 100.34(10) 1_545 2_646 ?
O7 Cs2 O2 71.81(10) . 2_646 ?
O1 Cs2 O2 69.02(9) 2_656 2_646 ?
O3 Cs2 O5 94.40(10) . 3_666 ?
O2 Cs2 O5 92.90(10) . 3_666 ?
O1 Cs2 O5 67.74(9) . 3_666 ?
O2 Cs2 O5 68.75(10) 1_545 3_666 ?
O7 Cs2 O5 68.41(11) . 3_666 ?
O1 Cs2 O5 154.32(9) 2_656 3_666 ?
O2 Cs2 O5 128.28(9) 2_646 3_666 ?
O3 Cs2 O5 71.86(9) . 1_545 ?
O2 Cs2 O5 115.50(9) . 1_545 ?
O1 Cs2 O5 111.25(9) . 1_545 ?
O2 Cs2 O5 44.22(9) 1_545 1_545 ?
O7 Cs2 O5 135.83(11) . 1_545 ?
O1 Cs2 O5 114.29(9) 2_656 1_545 ?
O2 Cs2 O5 138.02(9) 2_646 1_545 ?
O5 Cs2 O5 67.54(11) 3_666 1_545 ?
O3 Cs2 O4 87.90(10) . 1_545 ?
O2 Cs2 O4 134.47(9) . 1_545 ?
O1 Cs2 O4 109.32(9) . 1_545 ?
O2 Cs2 O4 43.47(9) 1_545 1_545 ?
O7 Cs2 O4 155.58(9) . 1_545 ?
O1 Cs2 O4 90.57(9) 2_656 1_545 ?
O2 Cs2 O4 99.72(9) 2_646 1_545 ?
O5 Cs2 O4 102.99(9) 3_666 1_545 ?
O5 Cs2 O4 40.77(9) 1_545 1_545 ?
O3 Cs2 P1 24.42(7) . . ?
O2 Cs2 P1 24.35(7) . . ?
O1 Cs2 P1 140.06(7) . . ?
O2 Cs2 P1 139.70(7) 1_545 . ?
O7 Cs2 P1 93.81(7) . . ?
O1 Cs2 P1 56.31(7) 2_656 . ?
O2 Cs2 P1 116.26(7) 2_646 . ?
O5 Cs2 P1 98.23(7) 3_666 . ?
O5 Cs2 P1 95.49(7) 1_545 . ?
O4 Cs2 P1 110.28(7) 1_545 . ?
O3 Cs2 P1 92.87(8) . 1_545 ?
O2 Cs2 P1 139.30(8) . 1_545 ?
O1 Cs2 P1 96.56(7) . 1_545 ?
O2 Cs2 P1 24.55(6) 1_545 1_545 ?
O7 Cs2 P1 136.48(8) . 1_545 ?
O1 Cs2 P1 115.65(7) 2_656 1_545 ?
O2 Cs2 P1 114.09(7) 2_646 1_545 ?
O5 Cs2 P1 77.12(7) 3_666 1_545 ?
O5 Cs2 P1 24.43(6) 1_545 1_545 ?
O4 Cs2 P1 26.05(6) 1_545 1_545 ?
P1 Cs2 P1 117.26(4) . 1_545 ?
O6 Ba1 O7 86.62(15) 4_566 2_646 ?
O6 Ba1 O5 96.70(13) 4_566 4_676 ?
O7 Ba1 O5 174.39(13) 2_646 4_676 ?
O6 Ba1 O3 90.82(13) 4_566 4_666 ?
O7 Ba1 O3 90.61(13) 2_646 4_666 ?
O5 Ba1 O3 93.86(12) 4_676 4_666 ?
O6 Ba1 O2 172.42(14) 4_566 2_646 ?
O7 Ba1 O2 86.60(13) 2_646 2_646 ?
O5 Ba1 O2 89.80(12) 4_676 2_646 ?
O3 Ba1 O2 92.65(12) 4_666 2_646 ?
O6 Ba1 O1 88.10(12) 4_566 2_656 ?
O7 Ba1 O1 89.62(12) 2_646 2_656 ?
O5 Ba1 O1 85.97(12) 4_676 2_656 ?
O3 Ba1 O1 178.88(10) 4_666 2_656 ?
O2 Ba1 O1 88.46(11) 2_646 2_656 ?
O6 Ba1 Cs2 128.55(9) 4_566 2_656 ?
O7 Ba1 Cs2 118.04(11) 2_646 2_656 ?
O5 Ba1 Cs2 56.38(9) 4_676 2_656 ?
O3 Ba1 Cs2 129.59(9) 4_666 2_656 ?
O2 Ba1 Cs2 52.76(9) 2_646 2_656 ?
O1 Ba1 Cs2 51.13(7) 2_656 2_656 ?
O6 Ba1 Cs1 60.08(11) 4_566 . ?
O7 Ba1 Cs1 52.40(9) 2_646 . ?
O5 Ba1 Cs1 125.70(9) 4_676 . ?
O3 Ba1 Cs1 130.93(9) 4_666 . ?
O2 Ba1 Cs1 112.82(9) 2_646 . ?
O1 Ba1 Cs1 48.60(7) 2_656 . ?
Cs2 Ba1 Cs1 98.361(18) 2_656 . ?
O6 Ba1 Cs1 52.34(9) 4_566 3_657 ?
O7 Ba1 Cs1 60.65(11) 2_646 3_657 ?
O5 Ba1 Cs1 124.94(9) 4_676 3_657 ?
O3 Ba1 Cs1 50.61(9) 4_666 3_657 ?
O2 Ba1 Cs1 126.19(9) 2_646 3_657 ?
O1 Ba1 Cs1 128.69(7) 2_656 3_657 ?
Cs2 Ba1 Cs1 178.605(10) 2_656 3_657 ?
Cs1 Ba1 Cs1 81.187(18) . 3_657 ?
O6 Ba1 Cs1 47.83(10) 4_566 3_667 ?
O7 Ba1 Cs1 130.62(9) 2_646 3_667 ?
O5 Ba1 Cs1 51.13(9) 4_676 3_667 ?
O3 Ba1 Cs1 105.58(9) 4_666 3_667 ?
O2 Ba1 Cs1 136.99(8) 2_646 3_667 ?
O1 Ba1 Cs1 73.46(8) 2_656 3_667 ?
Cs2 Ba1 Cs1 86.85(2) 2_656 3_667 ?
Cs1 Ba1 Cs1 84.079(17) . 3_667 ?
Cs1 Ba1 Cs1 94.41(3) 3_657 3_667 ?
O6 Ba1 Cs2 121.05(11) 4_566 . ?
O7 Ba1 Cs2 58.70(10) 2_646 . ?
O5 Ba1 Cs2 115.69(9) 4_676 . ?
O3 Ba1 Cs2 130.85(9) 4_666 . ?
O2 Ba1 Cs2 52.05(9) 2_646 . ?
O1 Ba1 Cs2 50.11(7) 2_656 . ?
Cs2 Ba1 Cs2 59.389(15) 2_656 . ?
Cs1 Ba1 Cs2 61.000(11) . . ?
Cs1 Ba1 Cs2 119.316(17) 3_657 . ?
Cs1 Ba1 Cs2 123.563(15) 3_667 . ?
O6 Ba1 Cs2 113.78(11) 4_566 4_666 ?
O7 Ba1 Cs2 128.83(9) 2_646 4_666 ?
O5 Ba1 Cs2 53.76(9) 4_676 4_666 ?
O3 Ba1 Cs2 45.67(9) 4_666 4_666 ?
O2 Ba1 Cs2 73.28(9) 2_646 4_666 ?
O1 Ba1 Cs2 134.67(8) 2_656 4_666 ?
Cs2 Ba1 Cs2 86.189(18) 2_656 4_666 ?
Cs1 Ba1 Cs2 173.815(13) . 4_666 ?
Cs1 Ba1 Cs2 94.360(18) 3_657 4_666 ?
Cs1 Ba1 Cs2 92.028(18) 3_667 4_666 ?
Cs2 Ba1 Cs2 125.159(13) . 4_666 ?
O2 P1 O5 114.0(2) . . ?
O2 P1 O3 113.3(2) . . ?
O5 P1 O3 113.6(2) . . ?
O2 P1 O4 106.6(2) . . ?
O5 P1 O4 102.0(2) . . ?
O3 P1 O4 106.1(2) . . ?
O2 P1 Cs1 177.33(16) . 2_556 ?
O5 P1 Cs1 68.54(15) . 2_556 ?
O3 P1 Cs1 65.67(15) . 2_556 ?
O4 P1 Cs1 71.66(16) . 2_556 ?
O2 P1 Cs2 57.89(15) . . ?
O5 P1 Cs2 151.74(17) . . ?
O3 P1 Cs2 57.79(15) . . ?
O4 P1 Cs2 106.26(15) . . ?
Cs1 P1 Cs2 120.33(4) 2_556 . ?
O2 P1 Cs2 62.83(16) . 1_565 ?
O5 P1 Cs2 71.92(16) . 1_565 ?
O3 P1 Cs2 174.49(16) . 1_565 ?
O4 P1 Cs2 72.33(17) . 1_565 ?
Cs1 P1 Cs2 118.03(4) 2_556 1_565 ?
Cs2 P1 Cs2 117.26(4) . 1_565 ?
O2 P1 Cs2 87.23(16) . 3_666 ?
O5 P1 Cs2 50.06(15) . 3_666 ?
O3 P1 Cs2 89.62(16) . 3_666 ?
O4 P1 Cs2 152.02(15) . 3_666 ?
Cs1 P1 Cs2 95.18(3) 2_556 3_666 ?
Cs2 P1 Cs2 101.70(3) . 3_666 ?
Cs2 P1 Cs2 93.98(3) 1_565 3_666 ?
O7 P2 O6 113.3(3) . . ?
O7 P2 O1 113.7(2) . . ?
O6 P2 O1 113.5(2) . . ?
O7 P2 O4 103.2(3) . 2_646 ?
O6 P2 O4 103.2(3) . 2_646 ?
O1 P2 O4 108.7(2) . 2_646 ?
O7 P2 Cs1 68.11(16) . 2_656 ?
O6 P2 Cs1 68.74(16) . 2_656 ?
O1 P2 Cs1 175.22(15) . 2_656 ?
O4 P2 Cs1 66.50(14) 2_646 2_656 ?
O7 P2 Cs1 162.15(19) . 2_646 ?
O6 P2 Cs1 61.07(17) . 2_646 ?
O1 P2 Cs1 59.61(14) . 2_646 ?
O4 P2 Cs1 94.64(17) 2_646 2_646 ?
Cs1 P2 Cs1 120.02(4) 2_656 2_646 ?
O7 P2 Cs2 61.70(17) . . ?
O6 P2 Cs2 160.5(2) . . ?
O1 P2 Cs2 58.42(14) . . ?
O4 P2 Cs2 96.23(16) 2_646 . ?
Cs1 P2 Cs2 120.88(4) 2_656 . ?
Cs1 P2 Cs2 117.31(4) 2_646 . ?
O7 P2 Cs1 67.49(19) . 4_665 ?
O6 P2 Cs1 65.7(2) . 4_665 ?
O1 P2 Cs1 92.95(15) . 4_665 ?
O4 P2 Cs1 158.30(14) 2_646 4_665 ?
Cs1 P2 Cs1 91.83(3) 2_656 4_665 ?
Cs1 P2 Cs1 95.55(3) 2_646 4_665 ?
Cs2 P2 Cs1 96.03(3) . 4_665 ?
P2 O1 Ba1 136.4(2) . 2_646 ?
P2 O1 Cs1 95.72(15) . 2_646 ?
Ba1 O1 Cs1 90.54(10) 2_646 2_646 ?
P2 O1 Cs2 97.53(16) . . ?
Ba1 O1 Cs2 86.70(9) 2_646 . ?
Cs1 O1 Cs2 163.43(12) 2_646 . ?
P2 O1 Cs2 133.38(19) . 2_646 ?
Ba1 O1 Cs2 90.17(10) 2_646 2_646 ?
Cs1 O1 Cs2 83.95(9) 2_646 2_646 ?
Cs2 O1 Cs2 79.73(8) . 2_646 ?
P1 O2 Ba1 143.1(2) . 2_656 ?
P1 O2 Cs2 97.76(17) . . ?
Ba1 O2 Cs2 97.91(11) 2_656 . ?
P1 O2 Cs2 92.62(17) . 1_565 ?
Ba1 O2 Cs2 86.24(10) 2_656 1_565 ?
Cs2 O2 Cs2 156.11(14) . 1_565 ?
P1 O2 Cs2 126.5(2) . 2_656 ?
Ba1 O2 Cs2 89.29(10) 2_656 2_656 ?
Cs2 O2 Cs2 79.16(9) . 2_656 ?
Cs2 O2 Cs2 77.37(9) 1_565 2_656 ?
P1 O3 Ba1 141.2(2) . 4_565 ?
P1 O3 Cs2 97.80(17) . . ?
Ba1 O3 Cs2 96.61(12) 4_565 . ?
P1 O3 Cs1 89.11(17) . 2_556 ?
Ba1 O3 Cs1 90.14(10) 4_565 2_556 ?
Cs2 O3 Cs1 158.93(15) . 2_556 ?
P1 O3 Cs1 119.7(2) . . ?
Ba1 O3 Cs1 98.17(11) 4_565 . ?
Cs2 O3 Cs1 79.83(9) . . ?
Cs1 O3 Cs1 79.47(9) 2_556 . ?
P1 O4 P2 135.1(3) . 2_656 ?
P1 O4 Cs1 138.2(2) . 1_565 ?
P2 O4 Cs1 86.28(15) 2_656 1_565 ?
P1 O4 Cs1 81.68(16) . 2_556 ?
P2 O4 Cs1 119.0(2) 2_656 2_556 ?
Cs1 O4 Cs1 81.21(9) 1_565 2_556 ?
P1 O4 Cs2 81.62(17) . 1_565 ?
P2 O4 Cs2 108.7(2) 2_656 1_565 ?
Cs1 O4 Cs2 78.43(9) 1_565 1_565 ?
Cs1 O4 Cs2 126.23(11) 2_556 1_565 ?
P1 O5 Ba1 166.4(2) . 4_575 ?
P1 O5 Cs1 86.35(16) . 2_556 ?
Ba1 O5 Cs1 90.48(11) 4_575 2_556 ?
P1 O5 Cs2 110.01(19) . 3_666 ?
Ba1 O5 Cs2 83.24(10) 4_575 3_666 ?
Cs1 O5 Cs2 116.69(12) 2_556 3_666 ?
P1 O5 Cs2 83.65(17) . 1_565 ?
Ba1 O5 Cs2 88.35(11) 4_575 1_565 ?
Cs1 O5 Cs2 130.32(12) 2_556 1_565 ?
Cs2 O5 Cs2 112.46(11) 3_666 1_565 ?
P2 O6 Ba1 170.8(3) . 4_665 ?
P2 O6 Cs1 94.31(19) . 2_646 ?
Ba1 O6 Cs1 94.12(12) 4_665 2_646 ?
P2 O6 Cs1 86.24(17) . 2_656 ?
Ba1 O6 Cs1 88.79(11) 4_665 2_656 ?
Cs1 O6 Cs1 146.02(17) 2_646 2_656 ?
P2 O6 Cs1 92.2(2) . 4_665 ?
Ba1 O6 Cs1 81.29(12) 4_665 4_665 ?
Cs1 O6 Cs1 111.50(12) 2_646 4_665 ?
Cs1 O6 Cs1 102.42(12) 2_656 4_665 ?
P2 O7 Ba1 169.1(3) . 2_656 ?
P2 O7 Cs2 94.27(19) . . ?
Ba1 O7 Cs2 94.99(11) 2_656 . ?
P2 O7 Cs1 86.92(17) . 2_656 ?
Ba1 O7 Cs1 88.32(11) 2_656 2_656 ?
Cs2 O7 Cs1 147.67(16) . 2_656 ?
P2 O7 Cs2 104.9(2) . 2_656 ?
Ba1 O7 Cs2 83.38(11) 2_656 2_656 ?
Cs2 O7 Cs2 72.93(9) . 2_656 ?
Cs1 O7 Cs2 75.55(9) 2_656 2_656 ?
P2 O7 Cs1 90.5(2) . 4_665 ?
Ba1 O7 Cs1 80.91(11) 2_656 4_665 ?
Cs2 O7 Cs1 110.53(11) . 4_665 ?
Cs1 O7 Cs1 101.76(11) 2_656 4_665 ?
Cs2 O7 Cs1 164.14(12) 2_656 4_665 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.64
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.955
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.216
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1437661'
_audit_update_record             
;
2015-11-18 deposited with the CCDC.
2016-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba Cs Li O7 P2'
_chemical_formula_weight         451.13

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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   7.0782(7)
_cell_length_b                   10.8240(12)
_cell_length_c                   10.7132(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.616(6)
_cell_angle_gamma                90.00
_cell_volume                     790.49(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4015
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      27.42

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.054
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_exptl_absorpt_coefficient_mu    9.958
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6325
_exptl_absorpt_correction_T_max  0.8580
_exptl_absorpt_process_details   Face-indexed

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8517
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         27.45
_reflns_number_total             1799
_reflns_number_gt                1642
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0204P)²+0.3972P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0073(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1799
_refine_ls_number_parameters     110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0464
_refine_ls_wR_factor_gt          0.0453
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
Ba1 Ba 0.80667(3) 0.443208(19) 0.12259(2) 0.01269(8) Uani 1 1 d . . .
Cs1 Cs 0.74972(4) 0.82690(2) -0.00398(3) 0.02472(10) Uani 1 1 d . . .
Li1 Li 0.6662(10) 0.2599(6) 0.3594(6) 0.0180(14) Uani 1 1 d . . .
P1 P 0.37777(14) 0.48491(9) 0.19753(9) 0.0117(2) Uani 1 1 d . . .
P2 P 0.83850(14) 0.13558(9) 0.16339(9) 0.0120(2) Uani 1 1 d . . .
O1 O 0.6559(4) 0.0459(2) 0.1726(2) 0.0161(6) Uani 1 1 d . . .
O2 O 0.4655(4) 0.5857(2) 0.1299(2) 0.0155(6) Uani 1 1 d . . .
O3 O 0.1818(4) 0.4419(2) 0.1115(2) 0.0167(6) Uani 1 1 d . . .
O4 O 0.8804(4) 0.2211(2) 0.2799(2) 0.0175(6) Uani 1 1 d . . .
O5 O 0.5208(4) 0.3806(2) 0.2447(3) 0.0191(6) Uani 1 1 d . . .
O6 O 0.7582(4) 0.2062(2) 0.0389(2) 0.0178(6) Uani 1 1 d . . .
O7 O 1.0055(4) 0.0502(2) 0.1612(3) 0.0201(6) 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
Ba1 O7 2.611(3) 2_755 ?
Ba1 O3 2.690(3) 1_655 ?
Ba1 O6 2.709(3) . ?
Ba1 O5 2.773(3) . ?
Ba1 O3 2.820(3) 3_665 ?
Ba1 O2 2.884(3) . ?
Ba1 O2 2.885(3) 3_665 ?
Ba1 O4 2.902(3) . ?
Ba1 P2 3.3580(10) . ?
Ba1 P1 3.3730(10) . ?
Ba1 P1 3.4148(10) 3_665 ?
Ba1 Li1 3.502(6) 4_565 ?
Cs1 O7 3.030(3) 3_765 ?
Cs1 O1 3.212(3) 1_565 ?
Cs1 O3 3.213(3) 3_665 ?
Cs1 O7 3.244(3) 1_565 ?
Cs1 O4 3.247(3) 2_755 ?
Cs1 O1 3.258(3) 3_665 ?
Cs1 O6 3.531(3) 3_665 ?
Cs1 O5 3.564(3) 3_665 ?
Cs1 O6 3.620(3) 3_765 ?
Cs1 Li1 3.748(7) 2_655 ?
Cs1 P2 3.7639(10) 1_565 ?
Cs1 P2 3.7757(10) 3_765 ?
Li1 O6 1.893(7) 4_566 ?
Li1 O5 1.896(7) . ?
Li1 O4 1.973(7) . ?
Li1 O2 2.120(7) 2_645 ?
Li1 P2 3.014(6) . ?
Li1 P1 3.038(7) 2_645 ?
Li1 Ba1 3.502(6) 4_566 ?
Li1 Cs1 3.748(7) 2_645 ?
Li1 Cs1 4.070(7) 2_745 ?
Li1 Cs1 4.244(6) 3_665 ?
P1 O5 1.510(3) . ?
P1 O3 1.517(3) . ?
P1 O2 1.531(3) . ?
P1 O1 1.614(3) 2_655 ?
P1 Li1 3.038(7) 2_655 ?
P1 Ba1 3.4148(10) 3_665 ?
P1 Cs1 3.9366(10) 3_665 ?
P1 Cs1 4.0141(10) 2_645 ?
P1 Cs1 4.0956(10) 4_576 ?
P2 O7 1.506(3) . ?
P2 O6 1.509(3) . ?
P2 O4 1.518(3) . ?
P2 O1 1.640(3) . ?
P2 Ba1 3.5778(10) 2_745 ?
P2 Cs1 3.7639(10) 1_545 ?
P2 Cs1 3.7757(10) 3_765 ?
P2 Cs1 4.0729(11) 3_665 ?
O1 P1 1.614(3) 2_645 ?
O1 Cs1 3.212(3) 1_545 ?
O1 Cs1 3.258(3) 3_665 ?
O2 Li1 2.120(7) 2_655 ?
O2 Ba1 2.885(3) 3_665 ?
O3 Ba1 2.690(3) 1_455 ?
O3 Ba1 2.820(3) 3_665 ?
O3 Cs1 3.213(3) 3_665 ?
O4 Cs1 3.247(3) 2_745 ?
O5 Cs1 3.564(3) 3_665 ?
O6 Li1 1.893(7) 4_565 ?
O6 Cs1 3.531(3) 3_665 ?
O6 Cs1 3.620(3) 3_765 ?
O7 Ba1 2.611(3) 2_745 ?
O7 Cs1 3.030(3) 3_765 ?
O7 Cs1 3.244(3) 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 Ba1 O3 76.63(8) 2_755 1_655 ?
O7 Ba1 O6 134.63(8) 2_755 . ?
O3 Ba1 O6 91.08(8) 1_655 . ?
O7 Ba1 O5 87.24(8) 2_755 . ?
O3 Ba1 O5 150.93(8) 1_655 . ?
O6 Ba1 O5 83.18(8) . . ?
O7 Ba1 O3 117.62(8) 2_755 3_665 ?
O3 Ba1 O3 72.42(9) 1_655 3_665 ?
O6 Ba1 O3 98.91(7) . 3_665 ?
O5 Ba1 O3 136.60(8) . 3_665 ?
O7 Ba1 O2 88.21(8) 2_755 . ?
O3 Ba1 O2 147.97(7) 1_655 . ?
O6 Ba1 O2 118.89(8) . . ?
O5 Ba1 O2 52.79(7) . . ?
O3 Ba1 O2 90.75(7) 3_665 . ?
O7 Ba1 O2 158.79(8) 2_755 3_665 ?
O3 Ba1 O2 112.08(8) 1_655 3_665 ?
O6 Ba1 O2 66.02(7) . 3_665 ?
O5 Ba1 O2 91.59(8) . 3_665 ?
O3 Ba1 O2 52.11(7) 3_665 3_665 ?
O2 Ba1 O2 74.39(8) . 3_665 ?
O7 Ba1 O4 83.28(8) 2_755 . ?
O3 Ba1 O4 89.77(8) 1_655 . ?
O6 Ba1 O4 52.73(7) . . ?
O5 Ba1 O4 64.13(8) . . ?
O3 Ba1 O4 146.96(7) 3_665 . ?
O2 Ba1 O4 116.64(7) . . ?
O2 Ba1 O4 115.15(7) 3_665 . ?
O7 Ba1 P2 108.90(6) 2_755 . ?
O3 Ba1 P2 88.16(6) 1_655 . ?
O6 Ba1 P2 26.11(5) . . ?
O5 Ba1 P2 74.23(6) . . ?
O3 Ba1 P2 122.43(5) 3_665 . ?
O2 Ba1 P2 123.65(5) . . ?
O2 Ba1 P2 91.08(5) 3_665 . ?
O4 Ba1 P2 26.81(5) . . ?
O7 Ba1 P1 90.31(6) 2_755 . ?
O3 Ba1 P1 166.84(6) 1_655 . ?
O6 Ba1 P1 99.41(6) . . ?
O5 Ba1 P1 26.18(6) . . ?
O3 Ba1 P1 113.32(6) 3_665 . ?
O2 Ba1 P1 26.90(5) . . ?
O2 Ba1 P1 79.69(6) 3_665 . ?
O4 Ba1 P1 90.30(6) . . ?
P2 Ba1 P1 97.75(2) . . ?
O7 Ba1 P1 139.09(6) 2_755 3_665 ?
O3 Ba1 P1 94.12(6) 1_655 3_665 ?
O6 Ba1 P1 84.45(6) . 3_665 ?
O5 Ba1 P1 113.52(6) . 3_665 ?
O3 Ba1 P1 25.99(5) 3_665 3_665 ?
O2 Ba1 P1 78.99(5) . 3_665 ?
O2 Ba1 P1 26.45(5) 3_665 3_665 ?
O4 Ba1 P1 137.10(5) . 3_665 ?
P2 Ba1 P1 110.53(2) . 3_665 ?
P1 Ba1 P1 94.78(2) . 3_665 ?
O7 Ba1 Li1 163.58(13) 2_755 4_565 ?
O3 Ba1 Li1 91.75(13) 1_655 4_565 ?
O6 Ba1 Li1 32.40(12) . 4_565 ?
O5 Ba1 Li1 98.13(12) . 4_565 ?
O3 Ba1 Li1 68.33(12) 3_665 4_565 ?
O2 Ba1 Li1 107.43(13) . 4_565 ?
O2 Ba1 Li1 37.21(12) 3_665 4_565 ?
O4 Ba1 Li1 85.14(12) . 4_565 ?
P2 Ba1 Li1 58.46(11) . 4_565 ?
P1 Ba1 Li1 101.37(11) . 4_565 ?
P1 Ba1 Li1 52.08(11) 3_665 4_565 ?
O7 Cs1 O1 104.07(7) 3_765 1_565 ?
O7 Cs1 O3 91.98(7) 3_765 3_665 ?
O1 Cs1 O3 162.62(7) 1_565 3_665 ?
O7 Cs1 O7 69.96(8) 3_765 1_565 ?
O1 Cs1 O7 45.76(7) 1_565 1_565 ?
O3 Cs1 O7 138.95(7) 3_665 1_565 ?
O7 Cs1 O4 95.61(7) 3_765 2_755 ?
O1 Cs1 O4 94.49(6) 1_565 2_755 ?
O3 Cs1 O4 77.07(6) 3_665 2_755 ?
O7 Cs1 O4 68.85(7) 1_565 2_755 ?
O7 Cs1 O1 93.25(7) 3_765 3_665 ?
O1 Cs1 O1 73.96(7) 1_565 3_665 ?
O3 Cs1 O1 112.30(6) 3_665 3_665 ?
O7 Cs1 O1 105.47(7) 1_565 3_665 ?
O4 Cs1 O1 166.89(6) 2_755 3_665 ?
O7 Cs1 O6 134.74(7) 3_765 3_665 ?
O1 Cs1 O6 76.77(7) 1_565 3_665 ?
O3 Cs1 O6 96.76(6) 3_665 3_665 ?
O7 Cs1 O6 122.41(7) 1_565 3_665 ?
O4 Cs1 O6 129.63(6) 2_755 3_665 ?
O1 Cs1 O6 42.59(6) 3_665 3_665 ?
O7 Cs1 O5 98.68(7) 3_765 3_665 ?
O1 Cs1 O5 137.34(7) 1_565 3_665 ?
O3 Cs1 O5 43.41(6) 3_665 3_665 ?
O7 Cs1 O5 167.51(6) 1_565 3_665 ?
O4 Cs1 O5 118.80(6) 2_755 3_665 ?
O1 Cs1 O5 69.11(6) 3_665 3_665 ?
O6 Cs1 O5 61.72(6) 3_665 3_665 ?
O7 Cs1 O6 43.59(6) 3_765 3_765 ?
O1 Cs1 O6 119.41(6) 1_565 3_765 ?
O3 Cs1 O6 68.37(6) 3_665 3_765 ?
O7 Cs1 O6 73.67(6) 1_565 3_765 ?
O4 Cs1 O6 55.58(6) 2_755 3_765 ?
O1 Cs1 O6 135.52(6) 3_665 3_765 ?
O6 Cs1 O6 163.67(8) 3_665 3_765 ?
O5 Cs1 O6 101.97(6) 3_665 3_765 ?
O7 Cs1 Li1 160.92(12) 3_765 2_655 ?
O1 Cs1 Li1 65.75(11) 1_565 2_655 ?
O3 Cs1 Li1 100.60(11) 3_665 2_655 ?
O7 Cs1 Li1 107.68(11) 1_565 2_655 ?
O4 Cs1 Li1 101.12(11) 2_755 2_655 ?
O1 Cs1 Li1 68.77(11) 3_665 2_655 ?
O6 Cs1 Li1 29.96(11) 3_665 2_655 ?
O5 Cs1 Li1 81.28(10) 3_665 2_655 ?
O6 Cs1 Li1 155.28(11) 3_765 2_655 ?
O7 Cs1 P2 80.09(5) 3_765 1_565 ?
O1 Cs1 P2 25.67(5) 1_565 1_565 ?
O3 Cs1 P2 162.27(5) 3_665 1_565 ?
O7 Cs1 P2 23.33(5) 1_565 1_565 ?
O4 Cs1 P2 87.88(5) 2_755 1_565 ?
O1 Cs1 P2 84.16(5) 3_665 1_565 ?
O6 Cs1 P2 100.08(5) 3_665 1_565 ?
O5 Cs1 P2 153.18(5) 3_665 1_565 ?
O6 Cs1 P2 95.45(5) 3_765 1_565 ?
Li1 Cs1 P2 91.36(10) 2_655 1_565 ?
O7 Cs1 P2 22.30(5) 3_765 3_765 ?
O1 Cs1 P2 119.62(5) 1_565 3_765 ?
O3 Cs1 P2 74.10(5) 3_665 3_765 ?
O7 Cs1 P2 77.36(5) 1_565 3_765 ?
O4 Cs1 P2 78.78(5) 2_755 3_765 ?
O1 Cs1 P2 112.10(5) 3_665 3_765 ?
O6 Cs1 P2 148.31(4) 3_665 3_765 ?
O5 Cs1 P2 94.03(5) 3_665 3_765 ?
O6 Cs1 P2 23.43(4) 3_765 3_765 ?
Li1 Cs1 P2 174.63(10) 2_655 3_765 ?
P2 Cs1 P2 94.00(2) 1_565 3_765 ?
O6 Li1 O5 120.2(4) 4_566 . ?
O6 Li1 O4 112.7(4) 4_566 . ?
O5 Li1 O4 102.3(3) . . ?
O6 Li1 O2 98.8(3) 4_566 2_645 ?
O5 Li1 O2 118.5(3) . 2_645 ?
O4 Li1 O2 103.5(3) . 2_645 ?
O6 Li1 P2 134.5(3) 4_566 . ?
O5 Li1 P2 96.2(2) . . ?
O4 Li1 P2 26.18(12) . . ?
O2 Li1 P2 84.7(2) 2_645 . ?
O6 Li1 P1 112.5(3) 4_566 2_645 ?
O5 Li1 P1 122.5(3) . 2_645 ?
O4 Li1 P1 75.7(2) . 2_645 ?
O2 Li1 P1 27.95(11) 2_645 2_645 ?
P2 Li1 P1 57.42(12) . 2_645 ?
O6 Li1 Ba1 50.08(17) 4_566 4_566 ?
O5 Li1 Ba1 160.3(3) . 4_566 ?
O4 Li1 Ba1 97.4(2) . 4_566 ?
O2 Li1 Ba1 55.38(15) 2_645 4_566 ?
P2 Li1 Ba1 101.55(18) . 4_566 ?
P1 Li1 Ba1 62.48(12) 2_645 4_566 ?
O6 Li1 Ba1 122.0(3) 4_566 . ?
O5 Li1 Ba1 50.39(17) . . ?
O4 Li1 Ba1 54.42(17) . . ?
O2 Li1 Ba1 138.1(3) 2_645 . ?
P2 Li1 Ba1 60.69(11) . . ?
P1 Li1 Ba1 115.82(19) 2_645 . ?
Ba1 Li1 Ba1 148.1(2) 4_566 . ?
O6 Li1 Cs1 68.7(2) 4_566 2_645 ?
O5 Li1 Cs1 77.6(2) . 2_645 ?
O4 Li1 Cs1 178.3(3) . 2_645 ?
O2 Li1 Cs1 75.1(2) 2_645 2_645 ?
P2 Li1 Cs1 152.2(2) . 2_645 ?
P1 Li1 Cs1 102.88(18) 2_645 2_645 ?
Ba1 Li1 Cs1 82.70(13) 4_566 2_645 ?
Ba1 Li1 Cs1 125.93(18) . 2_645 ?
O6 Li1 Cs1 62.8(2) 4_566 2_745 ?
O5 Li1 Cs1 116.3(3) . 2_745 ?
O4 Li1 Cs1 51.88(17) . 2_745 ?
O2 Li1 Cs1 123.7(2) 2_645 2_745 ?
P2 Li1 Cs1 77.57(15) . 2_745 ?
P1 Li1 Cs1 106.84(18) 2_645 2_745 ?
Ba1 Li1 Cs1 76.48(12) 4_566 2_745 ?
Ba1 Li1 Cs1 73.90(13) . 2_745 ?
Cs1 Li1 Cs1 129.68(17) 2_645 2_745 ?
O6 Li1 Cs1 156.9(3) 4_566 3_665 ?
O5 Li1 Cs1 56.41(18) . 3_665 ?
O4 Li1 Cs1 89.7(2) . 3_665 ?
O2 Li1 Cs1 69.06(18) 2_645 3_665 ?
P2 Li1 Cs1 65.75(12) . 3_665 ?
P1 Li1 Cs1 66.05(12) 2_645 3_665 ?
Ba1 Li1 Cs1 124.15(18) 4_566 3_665 ?
Ba1 Li1 Cs1 75.17(11) . 3_665 ?
Cs1 Li1 Cs1 88.93(14) 2_645 3_665 ?
Cs1 Li1 Cs1 140.28(16) 2_745 3_665 ?
O5 P1 O3 113.24(16) . . ?
O5 P1 O2 111.73(15) . . ?
O3 P1 O2 110.63(15) . . ?
O5 P1 O1 105.00(15) . 2_655 ?
O3 P1 O1 109.04(15) . 2_655 ?
O2 P1 O1 106.80(14) . 2_655 ?
O5 P1 Li1 145.40(17) . 2_655 ?
O3 P1 Li1 98.71(16) . 2_655 ?
O2 P1 Li1 40.47(16) . 2_655 ?
O1 P1 Li1 75.01(15) 2_655 2_655 ?
O5 P1 Ba1 54.13(11) . . ?
O3 P1 Ba1 123.25(11) . . ?
O2 P1 Ba1 58.46(10) . . ?
O1 P1 Ba1 127.67(11) 2_655 . ?
Li1 P1 Ba1 97.68(13) 2_655 . ?
O5 P1 Ba1 123.16(11) . 3_665 ?
O3 P1 Ba1 54.54(10) . 3_665 ?
O2 P1 Ba1 57.08(10) . 3_665 ?
O1 P1 Ba1 131.84(10) 2_655 3_665 ?
Li1 P1 Ba1 65.44(11) 2_655 3_665 ?
Ba1 P1 Ba1 85.22(2) . 3_665 ?
O5 P1 Cs1 64.73(11) . 3_665 ?
O3 P1 Cs1 51.26(10) . 3_665 ?
O2 P1 Cs1 115.25(11) . 3_665 ?
O1 P1 Cs1 137.58(10) 2_655 3_665 ?
Li1 P1 Cs1 137.55(12) 2_655 3_665 ?
Ba1 P1 Cs1 81.56(2) . 3_665 ?
Ba1 P1 Cs1 72.235(19) 3_665 3_665 ?
O5 P1 Cs1 71.70(11) . 2_645 ?
O3 P1 Cs1 89.79(11) . 2_645 ?
O2 P1 Cs1 154.14(11) . 2_645 ?
O1 P1 Cs1 49.57(9) 2_655 2_645 ?
Li1 P1 Cs1 123.24(12) 2_655 2_645 ?
Ba1 P1 Cs1 123.54(3) . 2_645 ?
Ba1 P1 Cs1 144.01(3) 3_665 2_645 ?
Cs1 P1 Cs1 89.74(2) 3_665 2_645 ?
O5 P1 Cs1 83.02(11) . 4_576 ?
O3 P1 Cs1 156.56(11) . 4_576 ?
O2 P1 Cs1 75.96(10) . 4_576 ?
O1 P1 Cs1 48.47(10) 2_655 4_576 ?
Li1 P1 Cs1 71.27(12) 2_655 4_576 ?
Ba1 P1 Cs1 79.73(2) . 4_576 ?
Ba1 P1 Cs1 131.48(3) 3_665 4_576 ?
Cs1 P1 Cs1 147.75(3) 3_665 4_576 ?
Cs1 P1 Cs1 79.171(19) 2_645 4_576 ?
O7 P2 O6 114.04(16) . . ?
O7 P2 O4 114.01(16) . . ?
O6 P2 O4 111.23(15) . . ?
O7 P2 O1 105.78(15) . . ?
O6 P2 O1 103.73(15) . . ?
O4 P2 O1 107.10(15) . . ?
O7 P2 Li1 138.73(17) . . ?
O6 P2 Li1 105.23(16) . . ?
O4 P2 Li1 35.01(17) . . ?
O1 P2 Li1 75.48(16) . . ?
O7 P2 Ba1 129.21(11) . . ?
O6 P2 Ba1 52.19(10) . . ?
O4 P2 Ba1 59.60(10) . . ?
O1 P2 Ba1 124.64(10) . . ?
Li1 P2 Ba1 67.81(13) . . ?
O7 P2 Ba1 40.02(11) . 2_745 ?
O6 P2 Ba1 153.31(12) . 2_745 ?
O4 P2 Ba1 83.09(11) . 2_745 ?
O1 P2 Ba1 92.60(10) . 2_745 ?
Li1 P2 Ba1 99.17(12) . 2_745 ?
Ba1 P2 Ba1 132.18(3) . 2_745 ?
O7 P2 Cs1 58.57(11) . 1_545 ?
O6 P2 Cs1 93.06(11) . 1_545 ?
O4 P2 Cs1 154.65(11) . 1_545 ?
O1 P2 Cs1 58.00(9) . 1_545 ?
Li1 P2 Cs1 132.94(13) . 1_545 ?
Ba1 P2 Cs1 145.23(3) . 1_545 ?
Ba1 P2 Cs1 77.70(2) 2_745 1_545 ?
O7 P2 Cs1 49.77(11) . 3_765 ?
O6 P2 Cs1 72.48(11) . 3_765 ?
O4 P2 Cs1 107.62(11) . 3_765 ?
O1 P2 Cs1 143.85(10) . 3_765 ?
Li1 P2 Cs1 140.65(14) . 3_765 ?
Ba1 P2 Cs1 82.38(2) . 3_765 ?
Ba1 P2 Cs1 81.85(2) 2_745 3_765 ?
Cs1 P2 Cs1 86.00(2) 1_545 3_765 ?
O7 P2 Cs1 140.60(12) . 3_665 ?
O6 P2 Cs1 58.64(11) . 3_665 ?
O4 P2 Cs1 103.62(11) . 3_665 ?
O1 P2 Cs1 49.56(9) . 3_665 ?
Li1 P2 Cs1 71.82(13) . 3_665 ?
Ba1 P2 Cs1 79.71(2) . 3_665 ?
Ba1 P2 Cs1 142.07(3) 2_745 3_665 ?
Cs1 P2 Cs1 82.42(2) 1_545 3_665 ?
Cs1 P2 Cs1 128.76(3) 3_765 3_665 ?
P1 O1 P2 126.54(17) 2_645 . ?
P1 O1 Cs1 107.93(12) 2_645 1_545 ?
P2 O1 Cs1 96.33(11) . 1_545 ?
P1 O1 Cs1 109.76(13) 2_645 3_665 ?
P2 O1 Cs1 107.90(11) . 3_665 ?
Cs1 O1 Cs1 106.04(7) 1_545 3_665 ?
P1 O2 Li1 111.6(2) . 2_655 ?
P1 O2 Ba1 94.64(12) . . ?
Li1 O2 Ba1 149.4(2) 2_655 . ?
P1 O2 Ba1 96.46(12) . 3_665 ?
Li1 O2 Ba1 87.41(19) 2_655 3_665 ?
Ba1 O2 Ba1 105.61(8) . 3_665 ?
P1 O2 Cs1 172.16(14) . . ?
Li1 O2 Cs1 72.25(19) 2_655 . ?
Ba1 O2 Cs1 79.94(6) . . ?
Ba1 O2 Cs1 90.48(6) 3_665 . ?
P1 O3 Ba1 136.31(15) . 1_455 ?
P1 O3 Ba1 99.47(12) . 3_665 ?
Ba1 O3 Ba1 107.58(9) 1_455 3_665 ?
P1 O3 Cs1 107.13(12) . 3_665 ?
Ba1 O3 Cs1 105.46(8) 1_455 3_665 ?
Ba1 O3 Cs1 92.15(7) 3_665 3_665 ?
P2 O4 Li1 118.8(3) . . ?
P2 O4 Ba1 93.59(12) . . ?
Li1 O4 Ba1 92.0(2) . . ?
P2 O4 Cs1 139.75(15) . 2_745 ?
Li1 O4 Cs1 99.6(2) . 2_745 ?
Ba1 O4 Cs1 96.91(7) . 2_745 ?
P1 O5 Li1 158.5(3) . . ?
P1 O5 Ba1 99.69(13) . . ?
Li1 O5 Ba1 97.8(2) . . ?
P1 O5 Cs1 92.75(12) . 3_665 ?
Li1 O5 Cs1 97.3(2) . 3_665 ?
Ba1 O5 Cs1 97.52(8) . 3_665 ?
P2 O6 Li1 160.2(3) . 4_565 ?
P2 O6 Ba1 101.70(13) . . ?
Li1 O6 Ba1 97.5(2) 4_565 . ?
P2 O6 Cs1 99.96(13) . 3_665 ?
Li1 O6 Cs1 81.4(2) 4_565 3_665 ?
Ba1 O6 Cs1 99.54(8) . 3_665 ?
P2 O6 Cs1 84.10(12) . 3_765 ?
Li1 O6 Cs1 89.5(2) 4_565 3_765 ?
Ba1 O6 Cs1 95.05(8) . 3_765 ?
Cs1 O6 Cs1 163.67(8) 3_665 3_765 ?
P2 O7 Ba1 118.21(15) . 2_745 ?
P2 O7 Cs1 107.94(13) . 3_765 ?
Ba1 O7 Cs1 117.20(10) 2_745 3_765 ?
P2 O7 Cs1 98.10(13) . 1_545 ?
Ba1 O7 Cs1 103.28(8) 2_745 1_545 ?
Cs1 O7 Cs1 110.04(8) 3_765 1_545 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.992
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.167
