# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_CCPO_100K_syg
_database_code_depnum_ccdc_archive 'CCDC 1561001'
_audit_update_record             
;
2017-11-03 deposited with the CCDC.
2017-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cd Cs O4 P'
_chemical_formula_weight         340.28

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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   9.0589(4)
_cell_length_b                   5.6406(2)
_cell_length_c                   9.4634(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.244(4)
_cell_angle_gamma                90.00
_cell_volume                     483.55(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3744
_cell_measurement_theta_min      4.1720
_cell_measurement_theta_max      29.3760

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_absorpt_coefficient_mu    12.160
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.1510
_exptl_absorpt_correction_T_max  0.4429
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5895
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.21
_diffrn_reflns_theta_max         26.36
_reflns_number_total             1968
_reflns_number_gt                1858
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28
;
_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
_chemical_absolute_configuration rm
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0413P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.35(4)
_refine_ls_number_reflns         1968
_refine_ls_number_parameters     128
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0738
_refine_ls_wR_factor_gt          0.0724
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
Cs1 Cs 0.17753(6) 0.88599(9) 0.01413(6) 0.02336(15) Uani 1 1 d . . .
Cs2 Cs 0.32266(6) 0.92720(11) 0.51357(6) 0.02595(17) Uani 1 1 d . . .
P1 P 0.6014(3) 0.8789(5) -0.1889(3) 0.0222(5) Uani 1 1 d . . .
P2 P -0.0824(2) 0.9023(5) 0.3071(2) 0.0227(5) Uani 1 1 d . . .
O7 O -0.0606(8) 0.6853(11) 0.2102(7) 0.0250(15) Uani 1 1 d . . .
Cd2 Cd 0.07374(7) 0.43844(12) 0.34128(7) 0.02311(17) Uani 1 1 d . . .
O4 O 0.4213(7) 1.1147(12) 0.2248(7) 0.0258(15) Uani 1 1 d . . .
O1 O 0.6844(6) 0.9028(14) -0.0460(7) 0.0273(14) Uani 1 1 d . . .
O3 O 0.4491(7) 1.0058(11) -0.1841(8) 0.0302(16) Uani 1 1 d . . .
O6 O -0.0089(8) 1.1196(11) 0.2402(8) 0.0294(16) Uani 1 1 d . . .
Cd1 Cd 0.59641(7) 0.87802(13) 0.16327(7) 0.02347(17) Uani 1 1 d . . .
O5 O -0.0060(7) 0.8322(13) 0.4475(7) 0.0296(16) Uani 1 1 d . . .
O8 O -0.2476(7) 0.9476(14) 0.3328(7) 0.0305(16) Uani 1 1 d . . .
O2 O 0.6948(7) 0.9909(13) -0.3068(7) 0.0318(17) 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 O7 2.909(7) 2 ?
Cs1 O1 3.013(7) 2_645 ?
Cs1 O6 3.032(7) . ?
Cs1 O7 3.067(7) . ?
Cs1 O3 3.173(7) . ?
Cs1 O1 3.186(7) 2_655 ?
Cs1 O6 3.218(8) 2_545 ?
Cs1 O4 3.237(7) . ?
Cs1 P2 3.646(2) . ?
Cs1 O2 3.735(8) 2_645 ?
Cs1 P1 3.801(3) 2_655 ?
Cs1 Cd1 3.8398(8) 2_655 ?
Cs2 O4 3.067(7) . ?
Cs2 O5 3.087(7) . ?
Cs2 O3 3.109(7) 1_556 ?
Cs2 O8 3.147(7) 2_546 ?
Cs2 O2 3.147(7) 2_645 ?
Cs2 O8 3.347(7) 2_556 ?
Cs2 O5 3.687(7) 2_556 ?
Cs2 O2 3.736(8) 2_655 ?
Cs2 P1 3.784(2) 1_556 ?
Cs2 O2 3.786(7) 1_556 ?
Cs2 Cd2 3.8507(8) 2_556 ?
Cs2 P2 3.851(3) 2_556 ?
P1 O2 1.539(7) . ?
P1 O4 1.542(7) 2_645 ?
P1 O1 1.550(6) . ?
P1 O3 1.555(7) . ?
P1 Cs2 3.784(2) 1_554 ?
P1 Cs1 3.801(3) 2_645 ?
P1 Cs1 3.860(3) 2_655 ?
P1 Cs2 4.053(3) 2_645 ?
P2 O6 1.533(8) . ?
P2 O8 1.538(7) . ?
P2 O7 1.542(7) . ?
P2 O5 1.547(7) . ?
P2 Cd2 2.991(3) . ?
P2 Cs2 3.851(3) 2_546 ?
P2 Cs2 4.052(3) 2_556 ?
P2 Cs1 4.172(3) 2 ?
O7 Cd2 2.224(7) . ?
O7 Cs1 2.909(7) 2_545 ?
Cd2 O2 2.144(7) 2_645 ?
Cd2 O6 2.169(7) 1_545 ?
Cd2 O5 2.177(7) 2_546 ?
Cd2 O5 2.544(7) . ?
Cd2 Cs2 3.8507(8) 2_546 ?
Cd2 Cs2 4.0034(9) 1_545 ?
Cd2 Cs1 4.0640(9) 2_545 ?
Cd2 Cs1 4.4949(9) 1_545 ?
O4 P1 1.542(7) 2_655 ?
O4 Cd1 2.156(7) . ?
O1 Cd1 2.143(6) . ?
O1 Cs1 3.013(7) 2_655 ?
O1 Cs1 3.186(7) 2_645 ?
O3 Cd1 2.149(6) 2_655 ?
O3 Cs2 3.109(7) 1_554 ?
O6 Cd2 2.169(7) 1_565 ?
O6 Cs1 3.218(8) 2 ?
Cd1 O3 2.149(6) 2_645 ?
Cd1 O8 2.169(7) 1_655 ?
Cd1 Cs1 3.8398(8) 2_645 ?
Cd1 Cs1 3.9052(8) 2_655 ?
Cd1 Cs2 4.0419(9) 2_646 ?
Cd1 Cs2 4.4121(10) 2_656 ?
O5 Cd2 2.177(7) 2_556 ?
O5 Cs2 3.687(7) 2_546 ?
O8 Cd1 2.169(7) 1_455 ?
O8 Cs2 3.147(7) 2_556 ?
O8 Cs2 3.347(7) 2_546 ?
O2 Cd2 2.144(7) 2_655 ?
O2 Cs2 3.147(7) 2_655 ?
O2 Cs1 3.735(7) 2_655 ?
O2 Cs2 3.736(7) 2_645 ?
O2 Cs2 3.786(7) 1_554 ?

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 Cs1 O1 138.41(18) 2 2_645 ?
O7 Cs1 O6 93.46(19) 2 . ?
O1 Cs1 O6 123.68(18) 2_645 . ?
O7 Cs1 O7 113.62(13) 2 . ?
O1 Cs1 O7 84.17(17) 2_645 . ?
O6 Cs1 O7 48.59(17) . . ?
O7 Cs1 O3 74.09(19) 2 . ?
O1 Cs1 O3 85.94(16) 2_645 . ?
O6 Cs1 O3 139.47(18) . . ?
O7 Cs1 O3 170.11(16) . . ?
O7 Cs1 O1 71.32(17) 2 2_655 ?
O1 Cs1 O1 130.9(2) 2_645 2_655 ?
O6 Cs1 O1 75.83(17) . 2_655 ?
O7 Cs1 O1 123.86(16) . 2_655 ?
O3 Cs1 O1 63.64(16) . 2_655 ?
O7 Cs1 O6 63.56(18) 2 2_545 ?
O1 Cs1 O6 81.27(17) 2_645 2_545 ?
O6 Cs1 O6 117.81(12) . 2_545 ?
O7 Cs1 O6 86.98(17) . 2_545 ?
O3 Cs1 O6 91.38(19) . 2_545 ?
O1 Cs1 O6 133.09(16) 2_655 2_545 ?
O7 Cs1 O4 117.61(18) 2 . ?
O1 Cs1 O4 90.98(17) 2_645 . ?
O6 Cs1 O4 76.86(18) . . ?
O7 Cs1 O4 104.72(18) . . ?
O3 Cs1 O4 75.57(18) . . ?
O1 Cs1 O4 46.40(16) 2_655 . ?
O6 Cs1 O4 165.32(18) 2_545 . ?
O7 Cs1 P2 107.81(14) 2 . ?
O1 Cs1 P2 102.46(12) 2_645 . ?
O6 Cs1 P2 24.40(14) . . ?
O7 Cs1 P2 24.68(13) . . ?
O3 Cs1 P2 161.64(13) . . ?
O1 Cs1 P2 99.18(12) 2_655 . ?
O6 Cs1 P2 105.92(14) 2_545 . ?
O4 Cs1 P2 87.86(13) . . ?
O7 Cs1 O2 176.66(17) 2 2_645 ?
O1 Cs1 O2 42.18(15) 2_645 2_645 ?
O6 Cs1 O2 84.70(17) . 2_645 ?
O7 Cs1 O2 63.10(16) . 2_645 ?
O3 Cs1 O2 109.10(16) . 2_645 ?
O1 Cs1 O2 110.82(15) 2_655 2_645 ?
O6 Cs1 O2 114.88(16) 2_545 2_645 ?
O4 Cs1 O2 64.71(16) . 2_645 ?
P2 Cs1 O2 69.52(11) . 2_645 ?
O7 Cs1 P1 94.73(14) 2 2_655 ?
O1 Cs1 P1 113.59(13) 2_645 2_655 ?
O6 Cs1 P1 70.68(14) . 2_655 ?
O7 Cs1 P1 112.17(13) . 2_655 ?
O3 Cs1 P1 72.12(13) . 2_655 ?
O1 Cs1 P1 23.59(12) 2_655 2_655 ?
O6 Cs1 P1 156.15(13) 2_545 2_655 ?
O4 Cs1 P1 23.60(13) . 2_655 ?
P2 Cs1 P1 89.52(6) . 2_655 ?
O2 Cs1 P1 87.30(11) 2_645 2_655 ?
O7 Cs1 Cd1 56.95(14) 2 2_655 ?
O1 Cs1 Cd1 118.39(12) 2_645 2_655 ?
O6 Cs1 Cd1 107.10(13) . 2_655 ?
O7 Cs1 Cd1 155.34(12) . 2_655 ?
O3 Cs1 Cd1 34.03(12) . 2_655 ?
O1 Cs1 Cd1 33.92(11) 2_655 2_655 ?
O6 Cs1 Cd1 105.24(13) 2_545 2_655 ?
O4 Cs1 Cd1 67.51(12) . 2_655 ?
P2 Cs1 Cd1 131.42(5) . 2_655 ?
O2 Cs1 Cd1 126.26(11) 2_645 2_655 ?
P1 Cs1 Cd1 51.72(4) 2_655 2_655 ?
O4 Cs2 O5 99.43(17) . . ?
O4 Cs2 O3 131.56(18) . 1_556 ?
O5 Cs2 O3 124.21(17) . 1_556 ?
O4 Cs2 O8 140.58(18) . 2_546 ?
O5 Cs2 O8 74.57(18) . 2_546 ?
O3 Cs2 O8 77.10(17) 1_556 2_546 ?
O4 Cs2 O2 74.33(18) . 2_645 ?
O5 Cs2 O2 72.09(18) . 2_645 ?
O3 Cs2 O2 134.50(18) 1_556 2_645 ?
O8 Cs2 O2 66.71(19) 2_546 2_645 ?
O4 Cs2 O8 98.34(17) . 2_556 ?
O5 Cs2 O8 92.44(17) . 2_556 ?
O3 Cs2 O8 63.26(17) 1_556 2_556 ?
O8 Cs2 O8 120.57(19) 2_546 2_556 ?
O2 Cs2 O8 161.08(17) 2_645 2_556 ?
O4 Cs2 O5 96.02(17) . 2_556 ?
O5 Cs2 O5 51.50(9) . 2_556 ?
O3 Cs2 O5 95.94(16) 1_556 2_556 ?
O8 Cs2 O5 108.46(16) 2_546 2_556 ?
O2 Cs2 O5 120.63(17) 2_645 2_556 ?
O8 Cs2 O5 41.71(16) 2_556 2_556 ?
O4 Cs2 O2 41.56(16) . 2_655 ?
O5 Cs2 O2 90.17(17) . 2_655 ?
O3 Cs2 O2 112.04(16) 1_556 2_655 ?
O8 Cs2 O2 164.73(16) 2_546 2_655 ?
O2 Cs2 O2 109.8(2) 2_645 2_655 ?
O8 Cs2 O2 58.18(16) 2_556 2_655 ?
O5 Cs2 O2 59.58(14) 2_556 2_655 ?
O4 Cs2 P1 119.48(13) . 1_556 ?
O5 Cs2 P1 141.09(13) . 1_556 ?
O3 Cs2 P1 23.57(13) 1_556 1_556 ?
O8 Cs2 P1 74.88(12) 2_546 1_556 ?
O2 Cs2 P1 115.97(14) 2_645 1_556 ?
O8 Cs2 P1 82.88(12) 2_556 1_556 ?
O5 Cs2 P1 119.16(11) 2_556 1_556 ?
O2 Cs2 P1 118.53(12) 2_655 1_556 ?
O4 Cs2 O2 96.04(16) . 1_556 ?
O5 Cs2 O2 164.51(16) . 1_556 ?
O3 Cs2 O2 41.37(16) 1_556 1_556 ?
O8 Cs2 O2 93.90(16) 2_546 1_556 ?
O2 Cs2 O2 113.31(18) 2_645 1_556 ?
O8 Cs2 O2 84.49(16) 2_556 1_556 ?
O5 Cs2 O2 126.02(16) 2_556 1_556 ?
O2 Cs2 O2 100.95(17) 2_655 1_556 ?
P1 Cs2 O2 23.47(11) 1_556 1_556 ?
O4 Cs2 Cd2 126.00(13) . 2_556 ?
O5 Cs2 Cd2 34.39(12) . 2_556 ?
O3 Cs2 Cd2 90.56(12) 1_556 2_556 ?
O8 Cs2 Cd2 69.24(12) 2_546 2_556 ?
O2 Cs2 Cd2 100.96(12) 2_645 2_556 ?
O8 Cs2 Cd2 68.84(11) 2_556 2_556 ?
O5 Cs2 Cd2 39.38(10) 2_556 2_556 ?
O2 Cs2 Cd2 97.77(10) 2_655 2_556 ?
P1 Cs2 Cd2 110.86(4) 1_556 2_556 ?
O2 Cs2 Cd2 131.93(11) 1_556 2_556 ?
O4 Cs2 P2 108.67(13) . 2_556 ?
O5 Cs2 P2 70.34(13) . 2_556 ?
O3 Cs2 P2 72.65(13) 1_556 2_556 ?
O8 Cs2 P2 105.71(13) 2_546 2_556 ?
O2 Cs2 P2 142.28(13) 2_645 2_556 ?
O8 Cs2 P2 23.36(12) 2_556 2_556 ?
O5 Cs2 P2 23.56(11) 2_556 2_556 ?
O2 Cs2 P2 67.41(11) 2_655 2_556 ?
P1 Cs2 P2 95.66(6) 1_556 2_556 ?
O2 Cs2 P2 103.88(12) 1_556 2_556 ?
Cd2 Cs2 P2 45.71(4) 2_556 2_556 ?
O2 P1 O4 108.0(4) . 2_645 ?
O2 P1 O1 109.3(4) . . ?
O4 P1 O1 109.9(4) 2_645 . ?
O2 P1 O3 108.8(4) . . ?
O4 P1 O3 109.5(4) 2_645 . ?
O1 P1 O3 111.2(4) . . ?
O2 P1 Cs2 78.4(3) . 1_554 ?
O4 P1 Cs2 79.5(3) 2_645 1_554 ?
O1 P1 Cs2 164.3(3) . 1_554 ?
O3 P1 Cs2 53.1(3) . 1_554 ?
O2 P1 Cs1 109.0(3) . 2_645 ?
O4 P1 Cs1 57.2(3) 2_645 2_645 ?
O1 P1 Cs1 55.3(3) . 2_645 ?
O3 P1 Cs1 142.2(3) . 2_645 ?
Cs2 P1 Cs1 136.48(8) 1_554 2_645 ?
O2 P1 Cs1 73.8(3) . 2_655 ?
O4 P1 Cs1 151.5(3) 2_645 2_655 ?
O1 P1 Cs1 46.6(3) . 2_655 ?
O3 P1 Cs1 96.1(3) . 2_655 ?
Cs2 P1 Cs1 127.51(7) 1_554 2_655 ?
Cs1 P1 Cs1 94.83(5) 2_645 2_655 ?
O2 P1 Cs2 67.2(3) . 2_645 ?
O4 P1 Cs2 41.2(3) 2_645 2_645 ?
O1 P1 Cs2 129.2(3) . 2_645 ?
O3 P1 Cs2 117.7(3) . 2_645 ?
Cs2 P1 Cs2 66.17(4) 1_554 2_645 ?
Cs1 P1 Cs2 77.24(5) 2_645 2_645 ?
Cs1 P1 Cs2 134.52(6) 2_655 2_645 ?
O6 P2 O8 110.9(4) . . ?
O6 P2 O7 109.4(4) . . ?
O8 P2 O7 110.7(4) . . ?
O6 P2 O5 111.4(4) . . ?
O8 P2 O5 109.8(4) . . ?
O7 P2 O5 104.5(4) . . ?
O6 P2 Cd2 122.5(3) . . ?
O8 P2 Cd2 126.0(3) . . ?
O7 P2 Cd2 46.3(3) . . ?
O5 P2 Cd2 58.3(3) . . ?
O6 P2 Cs1 54.8(3) . . ?
O8 P2 Cs1 139.1(3) . . ?
O7 P2 Cs1 56.2(3) . . ?
O5 P2 Cs1 111.0(3) . . ?
Cd2 P2 Cs1 75.74(5) . . ?
O6 P2 Cs2 170.3(3) . 2_546 ?
O8 P2 Cs2 59.6(3) . 2_546 ?
O7 P2 Cs2 77.5(3) . 2_546 ?
O5 P2 Cs2 72.3(3) . 2_546 ?
Cd2 P2 Cs2 67.14(5) . 2_546 ?
Cs1 P2 Cs2 133.29(8) . 2_546 ?
O6 P2 Cs2 79.8(3) . 2_556 ?
O8 P2 Cs2 44.6(3) . 2_556 ?
O7 P2 Cs2 154.1(3) . 2_556 ?
O5 P2 Cs2 93.8(3) . 2_556 ?
Cd2 P2 Cs2 148.05(7) . 2_556 ?
Cs1 P2 Cs2 133.37(7) . 2_556 ?
Cs2 P2 Cs2 91.05(5) 2_546 2_556 ?
O6 P2 Cs2 77.4(3) . . ?
O8 P2 Cs2 141.1(3) . . ?
O7 P2 Cs2 101.0(3) . . ?
O5 P2 Cs2 38.1(3) . . ?
Cd2 P2 Cs2 64.03(4) . . ?
Cs1 P2 Cs2 77.66(4) . . ?
Cs2 P2 Cs2 108.43(6) 2_546 . ?
Cs2 P2 Cs2 104.67(6) 2_556 . ?
O6 P2 Cs1 42.7(3) . 2 ?
O8 P2 Cs1 79.0(3) . 2 ?
O7 P2 Cs1 96.5(3) . 2 ?
O5 P2 Cs1 152.0(3) . 2 ?
Cd2 P2 Cs1 138.34(7) . 2 ?
Cs1 P2 Cs1 66.08(4) . 2 ?
Cs2 P2 Cs1 131.37(6) 2_546 2 ?
Cs2 P2 Cs1 73.60(5) 2_556 2 ?
Cs2 P2 Cs1 120.01(6) . 2 ?
P2 O7 Cd2 103.7(4) . . ?
P2 O7 Cs1 147.9(4) . 2_545 ?
Cd2 O7 Cs1 103.9(2) . 2_545 ?
P2 O7 Cs1 99.2(3) . . ?
Cd2 O7 Cs1 100.6(2) . . ?
Cs1 O7 Cs1 91.59(19) 2_545 . ?
O2 Cd2 O6 112.5(3) 2_645 1_545 ?
O2 Cd2 O5 117.2(3) 2_645 2_546 ?
O6 Cd2 O5 94.5(3) 1_545 2_546 ?
O2 Cd2 O7 111.2(3) 2_645 . ?
O6 Cd2 O7 95.0(3) 1_545 . ?
O5 Cd2 O7 121.9(3) 2_546 . ?
O2 Cd2 O5 102.7(2) 2_645 . ?
O6 Cd2 O5 143.2(3) 1_545 . ?
O5 Cd2 O5 78.22(14) 2_546 . ?
O7 Cd2 O5 61.2(2) . . ?
O2 Cd2 P2 109.0(2) 2_645 . ?
O6 Cd2 P2 121.0(2) 1_545 . ?
O5 Cd2 P2 101.8(2) 2_546 . ?
O7 Cd2 P2 30.07(18) . . ?
O5 Cd2 P2 31.15(16) . . ?
O2 Cd2 Cs2 166.09(18) 2_645 2_546 ?
O6 Cd2 Cs2 79.8(2) 1_545 2_546 ?
O5 Cd2 Cs2 53.21(18) 2_546 2_546 ?
O7 Cd2 Cs2 72.57(18) . 2_546 ?
O5 Cd2 Cs2 66.83(16) . 2_546 ?
P2 Cd2 Cs2 67.15(5) . 2_546 ?
O2 Cd2 Cs2 53.40(18) 2_645 . ?
O6 Cd2 Cs2 164.8(2) 1_545 . ?
O5 Cd2 Cs2 88.60(18) 2_546 . ?
O7 Cd2 Cs2 95.98(17) . . ?
O5 Cd2 Cs2 52.00(16) . . ?
P2 Cd2 Cs2 72.56(5) . . ?
Cs2 Cd2 Cs2 113.55(2) 2_546 . ?
O2 Cd2 Cs2 67.2(2) 2_645 1_545 ?
O6 Cd2 Cs2 77.0(2) 1_545 1_545 ?
O5 Cd2 Cs2 65.69(19) 2_546 1_545 ?
O7 Cd2 Cs2 169.76(18) . 1_545 ?
O5 Cd2 Cs2 128.92(16) . 1_545 ?
P2 Cd2 Cs2 159.96(5) . 1_545 ?
Cs2 Cd2 Cs2 111.554(19) 2_546 1_545 ?
Cs2 Cd2 Cs2 90.872(17) . 1_545 ?
O2 Cd2 Cs1 115.40(19) 2_645 2_545 ?
O6 Cd2 Cs1 51.9(2) 1_545 2_545 ?
O5 Cd2 Cs1 125.49(18) 2_546 2_545 ?
O7 Cd2 Cs1 44.01(17) . 2_545 ?
O5 Cd2 Cs1 103.39(16) . 2_545 ?
P2 Cd2 Cs1 73.21(5) . 2_545 ?
Cs2 Cd2 Cs1 76.945(17) 2_546 2_545 ?
Cs2 Cd2 Cs1 135.71(2) . 2_545 ?
Cs2 Cd2 Cs1 126.66(2) 1_545 2_545 ?
O2 Cd2 Cs1 64.7(2) 2_645 . ?
O6 Cd2 Cs1 104.9(2) 1_545 . ?
O5 Cd2 Cs1 158.05(19) 2_546 . ?
O7 Cd2 Cs1 47.23(18) . . ?
O5 Cd2 Cs1 80.08(15) . . ?
P2 Cd2 Cs1 59.37(5) . . ?
Cs2 Cd2 Cs1 119.73(2) 2_546 . ?
Cs2 Cd2 Cs1 75.384(17) . . ?
Cs2 Cd2 Cs1 128.272(19) 1_545 . ?
Cs1 Cd2 Cs1 63.262(14) 2_545 . ?
O2 Cd2 Cs1 77.49(18) 2_645 1_545 ?
O6 Cd2 Cs1 36.3(2) 1_545 1_545 ?
O5 Cd2 Cs1 120.13(19) 2_546 1_545 ?
O7 Cd2 Cs1 99.52(18) . 1_545 ?
O5 Cd2 Cs1 159.73(15) . 1_545 ?
P2 Cd2 Cs1 129.20(5) . 1_545 ?
Cs2 Cd2 Cs1 115.619(19) 2_546 1_545 ?
Cs2 Cd2 Cs1 130.810(18) . 1_545 ?
Cs2 Cd2 Cs1 70.247(15) 1_545 1_545 ?
Cs1 Cd2 Cs1 59.838(14) 2_545 1_545 ?
Cs1 Cd2 Cs1 81.818(15) . 1_545 ?
P1 O4 Cd1 129.5(4) 2_655 . ?
P1 O4 Cs2 119.4(3) 2_655 . ?
Cd1 O4 Cs2 104.2(3) . . ?
P1 O4 Cs1 99.2(3) 2_655 . ?
Cd1 O4 Cs1 95.0(2) . . ?
Cs2 O4 Cs1 102.17(19) . . ?
P1 O1 Cd1 128.3(3) . . ?
P1 O1 Cs1 111.4(4) . 2_655 ?
Cd1 O1 Cs1 97.0(2) . 2_655 ?
P1 O1 Cs1 101.1(3) . 2_645 ?
Cd1 O1 Cs1 90.0(2) . 2_645 ?
Cs1 O1 Cs1 130.9(2) 2_655 2_645 ?
P1 O3 Cd1 128.5(4) . 2_655 ?
P1 O3 Cs2 103.4(3) . 1_554 ?
Cd1 O3 Cs2 98.8(2) 2_655 1_554 ?
P1 O3 Cs1 127.6(4) . . ?
Cd1 O3 Cs1 90.3(2) 2_655 . ?
Cs2 O3 Cs1 103.3(2) 1_554 . ?
P2 O6 Cd2 129.1(4) . 1_565 ?
P2 O6 Cs1 100.8(3) . . ?
Cd2 O6 Cs1 118.6(3) 1_565 . ?
P2 O6 Cs1 118.4(4) . 2 ?
Cd2 O6 Cs1 96.0(2) 1_565 2 ?
Cs1 O6 Cs1 86.52(19) . 2 ?
O1 Cd1 O3 102.7(3) . 2_645 ?
O1 Cd1 O4 119.1(3) . . ?
O3 Cd1 O4 116.0(3) 2_645 . ?
O1 Cd1 O8 115.4(2) . 1_655 ?
O3 Cd1 O8 103.5(3) 2_645 1_655 ?
O4 Cd1 O8 99.6(3) . 1_655 ?
O1 Cd1 Cs1 56.1(2) . 2_645 ?
O3 Cd1 Cs1 55.71(18) 2_645 2_645 ?
O4 Cd1 Cs1 163.80(18) . 2_645 ?
O8 Cd1 Cs1 96.15(19) 1_655 2_645 ?
O1 Cd1 Cs1 49.98(19) . 2_655 ?
O3 Cd1 Cs1 149.02(18) 2_645 2_655 ?
O4 Cd1 Cs1 92.84(18) . 2_655 ?
O8 Cd1 Cs1 81.02(19) 1_655 2_655 ?
Cs1 Cd1 Cs1 93.482(17) 2_645 2_655 ?
O1 Cd1 Cs2 132.34(19) . 2_646 ?
O3 Cd1 Cs2 49.5(2) 2_645 2_646 ?
O4 Cd1 Cs2 108.46(19) . 2_646 ?
O8 Cd1 Cs2 55.9(2) 1_655 2_646 ?
Cs1 Cd1 Cs2 77.334(19) 2_645 2_646 ?
Cs1 Cd1 Cs2 133.88(2) 2_655 2_646 ?
O1 Cd1 Cs1 91.65(16) . . ?
O3 Cd1 Cs1 82.12(19) 2_645 . ?
O4 Cd1 Cs1 52.89(18) . . ?
O8 Cd1 Cs1 149.73(17) 1_655 . ?
Cs1 Cd1 Cs1 110.91(2) 2_645 . ?
Cs1 Cd1 Cs1 109.56(2) 2_655 . ?
Cs2 Cd1 Cs1 115.979(19) 2_646 . ?
O1 Cd1 Cs2 163.36(17) . . ?
O3 Cd1 Cs2 82.93(19) 2_645 . ?
O4 Cd1 Cs2 45.66(19) . . ?
O8 Cd1 Cs2 77.71(16) 1_655 . ?
Cs1 Cd1 Cs2 135.88(2) 2_645 . ?
Cs1 Cd1 Cs2 127.55(2) 2_655 . ?
Cs2 Cd1 Cs2 62.972(14) 2_646 . ?
Cs1 Cd1 Cs2 73.471(16) . . ?
O1 Cd1 Cs2 122.25(19) . 2_656 ?
O3 Cd1 Cs2 130.8(2) 2_645 2_656 ?
O4 Cd1 Cs2 59.89(18) . 2_656 ?
O8 Cd1 Cs2 41.8(2) 1_655 2_656 ?
Cs1 Cd1 Cs2 136.32(2) 2_645 2_656 ?
Cs1 Cd1 Cs2 72.360(16) 2_655 2_656 ?
Cs2 Cd1 Cs2 83.582(16) 2_646 2_656 ?
Cs1 Cd1 Cs2 112.772(19) . 2_656 ?
Cs2 Cd1 Cs2 59.894(14) . 2_656 ?
P2 O5 Cd2 126.3(4) . 2_556 ?
P2 O5 Cd2 90.6(3) . . ?
Cd2 O5 Cd2 133.2(3) 2_556 . ?
P2 O5 Cs2 123.9(3) . . ?
Cd2 O5 Cs2 92.4(2) 2_556 . ?
Cd2 O5 Cs2 87.49(19) . . ?
P2 O5 Cs2 84.2(3) . 2_546 ?
Cd2 O5 Cs2 81.75(19) 2_556 2_546 ?
Cd2 O5 Cs2 73.79(17) . 2_546 ?
Cs2 O5 Cs2 146.9(2) . 2_546 ?
P2 O8 Cd1 118.9(4) . 1_455 ?
P2 O8 Cs2 115.4(4) . 2_556 ?
Cd1 O8 Cs2 110.8(3) 1_455 2_556 ?
P2 O8 Cs2 97.0(3) . 2_546 ?
Cd1 O8 Cs2 91.7(2) 1_455 2_546 ?
Cs2 O8 Cs2 120.57(19) 2_556 2_546 ?
P1 O2 Cd2 126.5(4) . 2_655 ?
P1 O2 Cs2 138.2(4) . 2_655 ?
Cd2 O2 Cs2 93.4(2) 2_655 2_655 ?
P1 O2 Cs1 82.9(3) . 2_655 ?
Cd2 O2 Cs1 84.0(2) 2_655 2_655 ?
Cs2 O2 Cs1 90.52(17) 2_655 2_655 ?
P1 O2 Cs2 90.5(3) . 2_645 ?
Cd2 O2 Cs2 80.9(2) 2_655 2_645 ?
Cs2 O2 Cs2 109.8(2) 2_655 2_645 ?
Cs1 O2 Cs2 155.3(2) 2_655 2_645 ?
P1 O2 Cs2 78.2(3) . 1_554 ?
Cd2 O2 Cs2 142.0(3) 2_655 1_554 ?
Cs2 O2 Cs2 75.69(14) 2_655 1_554 ?
Cs1 O2 Cs2 131.4(2) 2_655 1_554 ?
Cs2 O2 Cs2 69.42(13) 2_645 1_554 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.36
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.234
####################################################################### 
# 
# 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_CCPO_460K_absyg
_database_code_depnum_ccdc_archive 'CCDC 1561002'
_audit_update_record             
;
2017-07-08 deposited with the CCDC.
2017-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cd Cs O4 P'
_chemical_formula_weight         340.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 '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'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   9.3971(8)
_cell_length_b                   5.6764(6)
_cell_length_c                   9.3171(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     496.99(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    460(2)
_cell_measurement_reflns_used    854
_cell_measurement_theta_min      4.2070
_cell_measurement_theta_max      28.0260

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_absorpt_coefficient_mu    11.831
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3310
_exptl_absorpt_correction_T_max  0.4914
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      460(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  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1777
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         4.20
_diffrn_reflns_theta_max         26.35
_reflns_number_total             556
_reflns_number_gt                489
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28
;
_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)+(0.0556P)²+3.0312P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         556
_refine_ls_number_parameters     65
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1106
_refine_ls_wR_factor_gt          0.1048
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.109
_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
Cs1 Cs 0.01272(10) 0.2500 0.18222(10) 0.0657(4) Uani 1 2 d S . .
Cd1 Cd 0.16093(9) 0.2500 0.58469(11) 0.0567(4) Uani 1 2 d S . .
P1 P 0.3044(3) 0.2500 -0.0920(3) 0.0458(7) Uani 1 2 d S . .
O1 O 0.2313(16) 0.482(2) -0.0469(16) 0.068(4) Uani 0.50 1 d PU . .
O5 O 0.314(2) 0.2500 -0.244(3) 0.105(5) Uani 0.60 2 d SPU . .
O6 O 0.447(2) 0.2500 -0.010(3) 0.114(5) Uani 0.60 2 d SPU . .
O4 O 0.449(2) 0.2500 -0.183(2) 0.107(5) Uani 0.60 2 d SPU . .
O2 O 0.194(3) 0.153(6) -0.195(3) 0.105(6) Uani 0.30 1 d PU . .
O3 O 0.283(3) 0.414(4) 0.028(3) 0.077(5) Uani 0.30 1 d PU . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 O2 3.01(3) 4 ?
Cs1 O2 3.01(3) 5 ?
Cs1 O1 3.026(14) 5_565 ?
Cs1 O1 3.026(14) 4_545 ?
Cs1 O3 3.06(3) . ?
Cs1 O3 3.06(3) 8_565 ?
Cs1 O6 3.11(2) 6_556 ?
Cs1 O4 3.123(9) 2_565 ?
Cs1 O4 3.123(9) 2 ?
Cs1 O1 3.243(16) . ?
Cs1 O1 3.243(16) 8_565 ?
Cs1 O5 3.345(11) 2_565 ?
Cd1 O3 2.05(2) 2_565 ?
Cd1 O3 2.05(2) 7_656 ?
Cd1 O6 2.12(2) 6_556 ?
Cd1 O5 2.15(2) 1_556 ?
Cd1 O2 2.15(3) 8_566 ?
Cd1 O2 2.15(3) 1_556 ?
Cd1 O4 2.19(2) 6_556 ?
Cd1 O1 2.199(13) 2_565 ?
Cd1 O1 2.199(13) 7_656 ?
Cd1 Cs1 3.9286(9) 5_566 ?
Cd1 Cs1 3.9287(9) 5_556 ?
P1 O5 1.42(2) . ?
P1 O3 1.47(2) . ?
P1 O3 1.47(2) 8_565 ?
P1 O2 1.51(3) 8_565 ?
P1 O2 1.51(3) . ?
P1 O1 1.545(12) 8_565 ?
P1 O1 1.545(12) . ?
P1 O6 1.55(2) . ?
P1 O4 1.60(2) . ?
P1 Cs1 3.928(2) 2_564 ?
P1 Cs1 3.928(2) 2_554 ?
O1 O3 0.93(3) . ?
O1 O2 1.62(3) 8_565 ?
O1 Cd1 2.199(13) 2_564 ?
O1 Cs1 3.026(14) 5_565 ?
O1 Cs1 3.803(16) 2_564 ?
O5 O2 1.33(3) . ?
O5 O2 1.33(3) 8_565 ?
O5 O4 1.39(3) . ?
O5 Cd1 2.15(2) 1_554 ?
O5 Cs1 3.345(11) 2_564 ?
O5 Cs1 3.345(11) 2_554 ?
O6 O4 1.62(3) . ?
O6 Cd1 2.12(2) 6_656 ?
O6 Cs1 3.11(2) 6_656 ?
O4 Cd1 2.19(2) 6_656 ?
O4 Cs1 3.123(9) 2_564 ?
O4 Cs1 3.123(9) 2_554 ?
O2 O2 1.10(7) 8_565 ?
O2 O1 1.62(3) 8_565 ?
O2 Cd1 2.15(3) 1_554 ?
O2 Cs1 3.01(3) 5 ?
O2 Cs1 3.76(3) 2_554 ?
O3 Cd1 2.05(2) 2_564 ?
O3 Cs1 3.58(3) 6_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cs1 O2 99.1(12) 4 5 ?
O2 Cs1 O1 31.1(6) 4 5_565 ?
O2 Cs1 O1 84.7(6) 5 5_565 ?
O2 Cs1 O1 84.7(6) 4 4_545 ?
O2 Cs1 O1 31.1(6) 5 4_545 ?
O1 Cs1 O1 60.3(5) 5_565 4_545 ?
O2 Cs1 O3 108.9(8) 4 . ?
O2 Cs1 O3 141.9(7) 5 . ?
O1 Cs1 O3 106.3(6) 5_565 . ?
O1 Cs1 O3 125.8(5) 4_545 . ?
O2 Cs1 O3 141.9(7) 4 8_565 ?
O2 Cs1 O3 108.9(8) 5 8_565 ?
O1 Cs1 O3 125.8(5) 5_565 8_565 ?
O1 Cs1 O3 106.3(6) 4_545 8_565 ?
O3 Cs1 O3 35.4(10) . 8_565 ?
O2 Cs1 O6 80.4(5) 4 6_556 ?
O2 Cs1 O6 80.4(5) 5 6_556 ?
O1 Cs1 O6 105.0(4) 5_565 6_556 ?
O1 Cs1 O6 105.0(4) 4_545 6_556 ?
O3 Cs1 O6 128.6(6) . 6_556 ?
O3 Cs1 O6 128.6(6) 8_565 6_556 ?
O2 Cs1 O4 50.7(6) 4 2_565 ?
O2 Cs1 O4 138.6(7) 5 2_565 ?
O1 Cs1 O4 78.3(4) 5_565 2_565 ?
O1 Cs1 O4 135.3(5) 4_545 2_565 ?
O3 Cs1 O4 79.4(6) . 2_565 ?
O3 Cs1 O4 111.6(7) 8_565 2_565 ?
O6 Cs1 O4 68.3(4) 6_556 2_565 ?
O2 Cs1 O4 138.6(7) 4 2 ?
O2 Cs1 O4 50.7(6) 5 2 ?
O1 Cs1 O4 135.3(5) 5_565 2 ?
O1 Cs1 O4 78.3(4) 4_545 2 ?
O3 Cs1 O4 111.6(7) . 2 ?
O3 Cs1 O4 79.4(6) 8_565 2 ?
O6 Cs1 O4 68.3(4) 6_556 2 ?
O4 Cs1 O4 130.7(7) 2_565 2 ?
O2 Cs1 O1 97.3(6) 4 . ?
O2 Cs1 O1 138.2(6) 5 . ?
O1 Cs1 O1 90.1(4) 5_565 . ?
O1 Cs1 O1 114.2(3) 4_545 . ?
O3 Cs1 O1 16.7(5) . . ?
O3 Cs1 O1 44.7(5) 8_565 . ?
O6 Cs1 O1 140.4(4) 6_556 . ?
O4 Cs1 O1 79.7(4) 2_565 . ?
O4 Cs1 O1 124.1(4) 2 . ?
O2 Cs1 O1 138.2(6) 4 8_565 ?
O2 Cs1 O1 97.3(6) 5 8_565 ?
O1 Cs1 O1 114.2(3) 5_565 8_565 ?
O1 Cs1 O1 90.1(4) 4_545 8_565 ?
O3 Cs1 O1 44.7(5) . 8_565 ?
O3 Cs1 O1 16.7(5) 8_565 8_565 ?
O6 Cs1 O1 140.4(4) 6_556 8_565 ?
O4 Cs1 O1 124.1(5) 2_565 8_565 ?
O4 Cs1 O1 79.7(4) 2 8_565 ?
O1 Cs1 O1 48.0(4) . 8_565 ?
O2 Cs1 O5 70.2(7) 4 2_565 ?
O2 Cs1 O5 162.5(7) 5 2_565 ?
O1 Cs1 O5 91.7(4) 5_565 2_565 ?
O1 Cs1 O5 151.8(4) 4_545 2_565 ?
O3 Cs1 O5 55.5(6) . 2_565 ?
O3 Cs1 O5 87.1(6) 8_565 2_565 ?
O6 Cs1 O5 84.0(4) 6_556 2_565 ?
O4 Cs1 O5 24.6(5) 2_565 2_565 ?
O4 Cs1 O5 129.3(5) 2 2_565 ?
O1 Cs1 O5 58.7(4) . 2_565 ?
O1 Cs1 O5 99.9(4) 8_565 2_565 ?
O3 Cd1 O3 137.2(17) 2_565 7_656 ?
O3 Cd1 O6 99.2(9) 2_565 6_556 ?
O3 Cd1 O6 99.2(9) 7_656 6_556 ?
O3 Cd1 O5 91.0(8) 2_565 1_556 ?
O3 Cd1 O5 91.0(8) 7_656 1_556 ?
O6 Cd1 O5 151.1(9) 6_556 1_556 ?
O3 Cd1 O2 88.2(12) 2_565 8_566 ?
O3 Cd1 O2 116.4(12) 7_656 8_566 ?
O6 Cd1 O2 116.9(10) 6_556 8_566 ?
O5 Cd1 O2 36.1(9) 1_556 8_566 ?
O3 Cd1 O2 116.4(12) 2_565 1_556 ?
O3 Cd1 O2 88.2(12) 7_656 1_556 ?
O6 Cd1 O2 116.9(10) 6_556 1_556 ?
O5 Cd1 O2 36.1(9) 1_556 1_556 ?
O2 Cd1 O2 29.7(18) 8_566 1_556 ?
O3 Cd1 O4 110.0(9) 2_565 6_556 ?
O3 Cd1 O4 110.0(9) 7_656 6_556 ?
O6 Cd1 O4 44.0(8) 6_556 6_556 ?
O5 Cd1 O4 107.2(8) 1_556 6_556 ?
O2 Cd1 O4 74.5(9) 8_566 6_556 ?
O2 Cd1 O4 74.5(9) 1_556 6_556 ?
O3 Cd1 O1 25.1(7) 2_565 2_565 ?
O3 Cd1 O1 112.4(10) 7_656 2_565 ?
O6 Cd1 O1 104.6(6) 6_556 2_565 ?
O5 Cd1 O1 96.1(6) 1_556 2_565 ?
O2 Cd1 O1 106.8(10) 8_566 2_565 ?
O2 Cd1 O1 129.9(9) 1_556 2_565 ?
O4 Cd1 O1 130.7(4) 6_556 2_565 ?
O3 Cd1 O1 112.4(10) 2_565 7_656 ?
O3 Cd1 O1 25.1(7) 7_656 7_656 ?
O6 Cd1 O1 104.6(6) 6_556 7_656 ?
O5 Cd1 O1 96.1(6) 1_556 7_656 ?
O2 Cd1 O1 129.9(9) 8_566 7_656 ?
O2 Cd1 O1 106.8(10) 1_556 7_656 ?
O4 Cd1 O1 130.7(4) 6_556 7_656 ?
O1 Cd1 O1 87.4(7) 2_565 7_656 ?
O3 Cd1 Cs1 64.9(8) 2_565 5_566 ?
O3 Cd1 Cs1 157.2(8) 7_656 5_566 ?
O6 Cd1 Cs1 77.8(4) 6_556 5_566 ?
O5 Cd1 Cs1 82.4(4) 1_556 5_566 ?
O2 Cd1 Cs1 49.3(8) 8_566 5_566 ?
O2 Cd1 Cs1 73.6(9) 1_556 5_566 ?
O4 Cd1 Cs1 52.5(2) 6_556 5_566 ?
O1 Cd1 Cs1 90.0(4) 2_565 5_566 ?
O1 Cd1 Cs1 176.8(4) 7_656 5_566 ?
O3 Cd1 Cs1 157.2(8) 2_565 5_556 ?
O3 Cd1 Cs1 64.9(8) 7_656 5_556 ?
O6 Cd1 Cs1 77.8(4) 6_556 5_556 ?
O5 Cd1 Cs1 82.4(4) 1_556 5_556 ?
O2 Cd1 Cs1 73.6(9) 8_566 5_556 ?
O2 Cd1 Cs1 49.3(8) 1_556 5_556 ?
O4 Cd1 Cs1 52.5(2) 6_556 5_556 ?
O1 Cd1 Cs1 176.8(4) 2_565 5_556 ?
O1 Cd1 Cs1 90.0(4) 7_656 5_556 ?
Cs1 Cd1 Cs1 92.51(3) 5_566 5_556 ?
O3 Cd1 Cs1 81.4(8) 2_565 . ?
O3 Cd1 Cs1 81.4(8) 7_656 . ?
O6 Cd1 Cs1 50.5(7) 6_556 . ?
O5 Cd1 Cs1 158.4(6) 1_556 . ?
O2 Cd1 Cs1 161.2(8) 8_566 . ?
O2 Cd1 Cs1 161.2(8) 1_556 . ?
O4 Cd1 Cs1 94.4(6) 6_556 . ?
O1 Cd1 Cs1 68.8(4) 2_565 . ?
O1 Cd1 Cs1 68.8(4) 7_656 . ?
Cs1 Cd1 Cs1 111.94(2) 5_566 . ?
Cs1 Cd1 Cs1 111.94(2) 5_556 . ?
O5 P1 O3 140.3(11) . . ?
O5 P1 O3 140.3(11) . 8_565 ?
O3 P1 O3 78(2) . 8_565 ?
O5 P1 O2 53.8(12) . 8_565 ?
O3 P1 O2 99.1(17) . 8_565 ?
O3 P1 O2 128.1(17) 8_565 8_565 ?
O5 P1 O2 53.8(12) . . ?
O3 P1 O2 128.1(17) . . ?
O3 P1 O2 99.1(17) 8_565 . ?
O2 P1 O2 43(3) 8_565 . ?
O5 P1 O1 107.4(7) . 8_565 ?
O3 P1 O1 105.6(13) . 8_565 ?
O3 P1 O1 36.0(11) 8_565 8_565 ?
O2 P1 O1 100.3(14) 8_565 8_565 ?
O2 P1 O1 63.8(13) . 8_565 ?
O5 P1 O1 107.4(7) . . ?
O3 P1 O1 36.0(11) . . ?
O3 P1 O1 105.6(13) 8_565 . ?
O2 P1 O1 63.8(13) 8_565 . ?
O2 P1 O1 100.3(14) . . ?
O1 P1 O1 117.2(12) 8_565 . ?
O5 P1 O6 116.1(13) . . ?
O3 P1 O6 75.2(14) . . ?
O3 P1 O6 75.2(14) 8_565 . ?
O2 P1 O6 155.1(13) 8_565 . ?
O2 P1 O6 155.1(13) . . ?
O1 P1 O6 104.6(7) 8_565 . ?
O1 P1 O6 104.6(7) . . ?
O5 P1 O4 54.4(11) . . ?
O3 P1 O4 121.6(13) . . ?
O3 P1 O4 121.6(13) 8_565 . ?
O2 P1 O4 104.0(12) 8_565 . ?
O2 P1 O4 104.0(12) . . ?
O1 P1 O4 121.4(6) 8_565 . ?
O1 P1 O4 121.4(6) . . ?
O6 P1 O4 61.7(12) . . ?
O5 P1 Cs1 136.5(8) . . ?
O3 P1 Cs1 51.5(12) . . ?
O3 P1 Cs1 51.5(12) 8_565 . ?
O2 P1 Cs1 86.1(11) 8_565 . ?
O2 P1 Cs1 86.1(11) . . ?
O1 P1 Cs1 59.3(6) 8_565 . ?
O1 P1 Cs1 59.3(6) . . ?
O6 P1 Cs1 107.4(9) . . ?
O4 P1 Cs1 169.1(8) . . ?
O5 P1 Cs1 55.9(4) . 2_564 ?
O3 P1 Cs1 90.8(11) . 2_564 ?
O3 P1 Cs1 157.8(12) 8_565 2_564 ?
O2 P1 Cs1 72.4(12) 8_565 2_564 ?
O2 P1 Cs1 102.8(12) . 2_564 ?
O1 P1 Cs1 163.1(6) 8_565 2_564 ?
O1 P1 Cs1 74.0(6) . 2_564 ?
O6 P1 Cs1 83.4(6) . 2_564 ?
O4 P1 Cs1 49.1(2) . 2_564 ?
Cs1 P1 Cs1 133.24(4) . 2_564 ?
O5 P1 Cs1 55.9(4) . 2_554 ?
O3 P1 Cs1 157.8(12) . 2_554 ?
O3 P1 Cs1 90.8(11) 8_565 2_554 ?
O2 P1 Cs1 102.8(12) 8_565 2_554 ?
O2 P1 Cs1 72.4(12) . 2_554 ?
O1 P1 Cs1 74.0(6) 8_565 2_554 ?
O1 P1 Cs1 163.1(6) . 2_554 ?
O6 P1 Cs1 83.4(6) . 2_554 ?
O4 P1 Cs1 49.1(2) . 2_554 ?
Cs1 P1 Cs1 133.24(4) . 2_554 ?
Cs1 P1 Cs1 92.52(7) 2_564 2_554 ?
O3 O1 P1 67.6(18) . . ?
O3 O1 O2 123(2) . 8_565 ?
P1 O1 O2 57.1(11) . 8_565 ?
O3 O1 Cd1 68.5(18) . 2_564 ?
P1 O1 Cd1 122.5(8) . 2_564 ?
O2 O1 Cd1 154.5(15) 8_565 2_564 ?
O3 O1 Cs1 156(2) . 5_565 ?
P1 O1 Cs1 130.7(7) . 5_565 ?
O2 O1 Cs1 73.8(11) 8_565 5_565 ?
Cd1 O1 Cs1 103.5(4) 2_564 5_565 ?
O3 O1 Cs1 70(2) . . ?
P1 O1 Cs1 96.5(7) . . ?
O2 O1 Cs1 103.4(13) 8_565 . ?
Cd1 O1 Cs1 101.9(5) 2_564 . ?
Cs1 O1 Cs1 89.9(4) 5_565 . ?
O3 O1 Cs1 110(2) . 2_564 ?
P1 O1 Cs1 83.1(6) . 2_564 ?
O2 O1 Cs1 76.1(12) 8_565 2_564 ?
Cd1 O1 Cs1 78.6(4) 2_564 2_564 ?
Cs1 O1 Cs1 90.1(4) 5_565 2_564 ?
Cs1 O1 Cs1 179.5(4) . 2_564 ?
O2 O5 O2 49(3) . 8_565 ?
O2 O5 O4 129(2) . . ?
O2 O5 O4 129(2) 8_565 . ?
O2 O5 P1 66.7(16) . . ?
O2 O5 P1 66.7(16) 8_565 . ?
O4 O5 P1 69.6(14) . . ?
O2 O5 Cd1 72.1(15) . 1_554 ?
O2 O5 Cd1 72.1(15) 8_565 1_554 ?
O4 O5 Cd1 155.9(18) . 1_554 ?
P1 O5 Cd1 134.5(13) . 1_554 ?
O2 O5 Cs1 146.4(16) . 2_564 ?
O2 O5 Cs1 97.5(14) 8_565 2_564 ?
O4 O5 Cs1 68.8(6) . 2_564 ?
P1 O5 Cs1 103.6(6) . 2_564 ?
Cd1 O5 Cs1 100.0(5) 1_554 2_564 ?
O2 O5 Cs1 97.5(14) . 2_554 ?
O2 O5 Cs1 146.4(16) 8_565 2_554 ?
O4 O5 Cs1 68.8(6) . 2_554 ?
P1 O5 Cs1 103.6(6) . 2_554 ?
Cd1 O5 Cs1 100.0(5) 1_554 2_554 ?
Cs1 O5 Cs1 116.1(6) 2_564 2_554 ?
P1 O6 O4 60.9(12) . . ?
P1 O6 Cd1 131.2(15) . 6_656 ?
O4 O6 Cd1 70.3(11) . 6_656 ?
P1 O6 Cs1 131.0(12) . 6_656 ?
O4 O6 Cs1 168.1(13) . 6_656 ?
Cd1 O6 Cs1 97.8(7) 6_656 6_656 ?
O5 O4 P1 56.0(13) . . ?
O5 O4 O6 113.4(19) . . ?
P1 O4 O6 57.4(10) . . ?
O5 O4 Cd1 179.1(17) . 6_656 ?
P1 O4 Cd1 123.1(12) . 6_656 ?
O6 O4 Cd1 65.8(10) . 6_656 ?
O5 O4 Cs1 86.7(7) . 2_564 ?
P1 O4 Cs1 108.1(4) . 2_564 ?
O6 O4 Cs1 113.7(4) . 2_564 ?
Cd1 O4 Cs1 93.7(4) 6_656 2_564 ?
O5 O4 Cs1 86.7(7) . 2_554 ?
P1 O4 Cs1 108.1(4) . 2_554 ?
O6 O4 Cs1 113.7(4) . 2_554 ?
Cd1 O4 Cs1 93.7(4) 6_656 2_554 ?
Cs1 O4 Cs1 130.7(7) 2_564 2_554 ?
O2 O2 O5 65.6(15) 8_565 . ?
O2 O2 P1 68.7(13) 8_565 . ?
O5 O2 P1 59.5(15) . . ?
O2 O2 O1 118.4(12) 8_565 8_565 ?
O5 O2 O1 108(2) . 8_565 ?
P1 O2 O1 59.1(10) . 8_565 ?
O2 O2 Cd1 75.2(9) 8_565 1_554 ?
O5 O2 Cd1 71.9(16) . 1_554 ?
P1 O2 Cd1 127.8(18) . 1_554 ?
O1 O2 Cd1 166(2) 8_565 1_554 ?
O2 O2 Cs1 139.6(6) 8_565 5 ?
O5 O2 Cs1 151(2) . 5 ?
P1 O2 Cs1 134.0(16) . 5 ?
O1 O2 Cs1 75.1(12) 8_565 5 ?
Cd1 O2 Cs1 97.9(9) 1_554 5 ?
O2 O2 Cs1 127.5(5) 8_565 2_554 ?
O5 O2 Cs1 61.9(13) . 2_554 ?
P1 O2 Cs1 85.1(12) . 2_554 ?
O1 O2 Cs1 79.2(13) 8_565 2_554 ?
Cd1 O2 Cs1 88.4(9) 1_554 2_554 ?
Cs1 O2 Cs1 91.3(8) 5 2_554 ?
O1 O3 P1 76.4(18) . . ?
O1 O3 Cd1 86(2) . 2_564 ?
P1 O3 Cd1 138.4(18) . 2_564 ?
O1 O3 Cs1 93(2) . . ?
P1 O3 Cs1 106.4(13) . . ?
Cd1 O3 Cs1 112.2(11) 2_564 . ?
O1 O3 Cs1 170(2) . 6_656 ?
P1 O3 Cs1 109.0(14) . 6_656 ?
Cd1 O3 Cs1 83.8(8) 2_564 6_656 ?
Cs1 O3 Cs1 93.9(7) . 6_656 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.35
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.233
