# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_Cs2Mg3P4O14
_database_code_depnum_ccdc_archive 'CCDC 2006298'
loop_
_audit_author_name
_audit_author_address
szf
;Tianjin
China
;
_audit_update_record             
;
2020-05-28 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cs2 Mg3 O14 P4'
_chemical_formula_weight         686.63

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'
Mg Mg 0.0486 0.0363 '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'

_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                   13.354(4)
_cell_length_b                   7.356(2)
_cell_length_c                   14.769(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.682(4)
_cell_angle_gamma                90.00
_cell_volume                     1450.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1400
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      24.84

_exptl_crystal_description       block
_exptl_crystal_colour            clourless
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_exptl_absorpt_coefficient_mu    5.666
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6269
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   face-indexed

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8665
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.76
_diffrn_reflns_theta_max         27.54
_reflns_number_total             3311
_reflns_number_gt                2419
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0260P)²+13.6030P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00140(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3311
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 0.39298(4) 0.05170(8) 0.79286(3) 0.02594(17) Uani 1 1 d . . .
Cs2 Cs 0.09626(4) -0.19706(8) 0.58639(4) 0.03107(18) Uani 1 1 d . . .
Mg1 Mg 0.40188(18) 0.2547(3) 0.53939(16) 0.0126(5) Uani 1 1 d . . .
Mg2 Mg 0.11926(19) -0.6840(3) 0.67601(17) 0.0151(5) Uani 1 1 d . . .
Mg3 Mg 0.24855(19) -0.3840(3) 0.87433(17) 0.0150(5) Uani 1 1 d . . .
P1 P 0.38878(14) -0.1833(3) 0.55505(13) 0.0136(4) Uani 1 1 d . . .
P2 P 0.17609(15) 0.2595(3) 0.96285(13) 0.0140(4) Uani 1 1 d . . .
P3 P 0.11161(14) -0.0123(3) 0.82531(13) 0.0128(4) Uani 1 1 d . . .
P4 P 0.67090(14) 0.0376(3) 0.80748(13) 0.0132(4) Uani 1 1 d . . .
O1 O 0.3068(4) -0.2005(8) 0.4868(4) 0.0305(14) Uani 1 1 d . . .
O2 O 0.1146(4) 0.0935(7) 0.9198(3) 0.0183(12) Uani 1 1 d . . .
O3 O 0.4090(4) 0.0090(7) 0.5826(4) 0.0197(12) Uani 1 1 d . . .
O4 O 0.2857(4) 0.2084(8) 0.9639(4) 0.0225(12) Uani 1 1 d . . .
O5 O 0.1540(4) 0.4250(7) 0.9056(4) 0.0203(12) Uani 1 1 d . . .
O6 O 0.1799(4) -0.1729(7) 0.8345(4) 0.0257(13) Uani 1 1 d . . .
O7 O 0.6067(4) -0.1012(7) 0.8516(3) 0.0184(12) Uani 1 1 d . . .
O8 O 0.6525(4) 0.2317(7) 0.8520(3) 0.0190(12) Uani 1 1 d . . .
O9 O 0.1495(4) 0.1166(7) 0.7545(3) 0.0184(12) Uani 1 1 d . . .
O10 O 0.6445(5) 0.0650(8) 0.7092(3) 0.0276(14) Uani 1 1 d . . .
O11 O 0.0057(4) -0.0605(8) 0.8099(4) 0.0290(14) Uani 1 1 d . . .
O12 O 0.1296(4) 0.2817(8) 1.0548(3) 0.0226(13) Uani 1 1 d . . .
O13 O 0.4809(4) -0.2909(8) 0.5315(4) 0.0271(13) Uani 1 1 d . . .
O14 O 0.7810(4) 0.0032(8) 0.8186(4) 0.0281(14) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 O3 3.132(5) . ?
Cs1 O4 3.138(5) . ?
Cs1 O7 3.178(5) . ?
Cs1 O8 3.234(5) 2_646 ?
Cs1 O13 3.286(6) 2_656 ?
Cs1 O7 3.327(5) 2_656 ?
Cs1 O9 3.329(5) . ?
Cs1 O6 3.353(6) . ?
Cs1 O10 3.594(6) . ?
Cs1 O10 3.615(6) 2_646 ?
Cs2 O14 3.076(6) 2_646 ?
Cs2 O12 3.123(6) 4_565 ?
Cs2 O1 3.188(6) . ?
Cs2 O2 3.210(5) 2_546 ?
Cs2 O11 3.376(6) 2_546 ?
Cs2 O5 3.432(6) 4_565 ?
Cs2 O9 3.457(5) . ?
Cs2 O5 3.464(5) 2_546 ?
Cs2 O8 3.506(6) 2_646 ?
Cs2 O12 3.650(6) 2_546 ?
Cs2 O11 3.669(6) . ?
Cs2 P2 3.714(2) 2_546 ?
Mg1 O13 1.912(6) 3_656 ?
Mg1 O3 1.919(6) . ?
Mg1 O4 1.920(6) 4_565 ?
Mg1 O7 1.933(6) 2_656 ?
Mg1 P1 3.183(3) 3_656 ?
Mg1 Cs1 3.910(3) 4_565 ?
Mg1 Cs1 4.272(3) 2_656 ?
Mg2 O9 1.910(6) 1_545 ?
Mg2 O11 1.913(6) 2_546 ?
Mg2 O14 1.917(6) 2_646 ?
Mg2 O12 1.935(6) 4 ?
Mg2 Cs2 4.010(3) 1_545 ?
Mg2 Cs1 4.469(3) 1_545 ?
Mg2 Cs2 4.566(3) 2_546 ?
Mg3 O6 1.893(6) . ?
Mg3 O1 1.929(6) 4_556 ?
Mg3 O10 1.935(6) 2_646 ?
Mg3 O5 1.948(6) 1_545 ?
Mg3 P4 2.961(3) 2_646 ?
Mg3 P2 3.091(3) 1_545 ?
Mg3 Cs2 3.802(3) 4_556 ?
Mg3 Cs1 4.739(3) 1_545 ?
P1 O1 1.485(6) . ?
P1 O3 1.496(5) . ?
P1 O13 1.507(6) . ?
P1 O8 1.611(5) 2_646 ?
P1 Mg1 3.183(3) 3_656 ?
P1 Cs1 4.145(2) 2_646 ?
P2 O12 1.509(5) . ?
P2 O5 1.510(5) . ?
P2 O4 1.511(6) . ?
P2 O2 1.599(5) . ?
P2 Mg3 3.091(3) 1_565 ?
P2 Cs2 3.714(2) 2_556 ?
P2 Cs2 3.857(2) 4_566 ?
P3 O11 1.474(6) . ?
P3 O6 1.497(5) . ?
P3 O9 1.503(5) . ?
P3 O2 1.598(5) . ?
P3 Cs2 3.856(2) 2_556 ?
P4 O7 1.488(5) . ?
P4 O14 1.499(6) . ?
P4 O10 1.504(6) . ?
P4 O8 1.592(5) . ?
P4 Mg3 2.961(3) 2_656 ?
P4 Cs1 3.959(2) 2_646 ?
P4 Cs2 3.977(2) 2_656 ?
P4 Cs1 4.146(2) 2_656 ?
O1 Mg3 1.929(6) 4 ?
O2 Cs2 3.210(5) 2_556 ?
O4 Mg1 1.920(6) 4_566 ?
O5 Mg3 1.948(6) 1_565 ?
O5 Cs2 3.432(6) 4_566 ?
O5 Cs2 3.464(5) 2_556 ?
O7 Mg1 1.933(6) 2_646 ?
O7 Cs1 3.327(5) 2_646 ?
O8 P1 1.611(5) 2_656 ?
O8 Cs1 3.234(5) 2_656 ?
O8 Cs2 3.506(6) 2_656 ?
O9 Mg2 1.910(6) 1_565 ?
O10 Mg3 1.935(6) 2_656 ?
O10 Cs1 3.615(6) 2_656 ?
O10 Cs1 3.809(6) 2_646 ?
O11 Mg2 1.913(6) 2_556 ?
O11 Cs2 3.376(6) 2_556 ?
O12 Mg2 1.935(6) 4_556 ?
O12 Cs2 3.123(6) 4_566 ?
O12 Cs2 3.650(6) 2_556 ?
O13 Mg1 1.912(6) 3_656 ?
O13 Cs1 3.286(6) 2_646 ?
O14 Mg2 1.917(6) 2_656 ?
O14 Cs2 3.076(6) 2_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
O3 Cs1 O4 150.74(14) . . ?
O3 Cs1 O7 99.39(14) . . ?
O4 Cs1 O7 109.13(13) . . ?
O3 Cs1 O8 44.38(13) . 2_646 ?
O4 Cs1 O8 135.72(13) . 2_646 ?
O7 Cs1 O8 94.81(13) . 2_646 ?
O3 Cs1 O13 141.04(14) . 2_656 ?
O4 Cs1 O13 57.99(14) . 2_656 ?
O7 Cs1 O13 57.27(14) . 2_656 ?
O8 Cs1 O13 150.36(14) 2_646 2_656 ?
O3 Cs1 O7 55.99(13) . 2_656 ?
O4 Cs1 O7 103.78(14) . 2_656 ?
O7 Cs1 O7 116.00(10) . 2_656 ?
O8 Cs1 O7 97.82(13) 2_646 2_656 ?
O13 Cs1 O7 103.36(14) 2_656 2_656 ?
O3 Cs1 O9 85.64(13) . . ?
O4 Cs1 O9 68.26(13) . . ?
O7 Cs1 O9 165.79(13) . . ?
O8 Cs1 O9 79.43(13) 2_646 . ?
O13 Cs1 O9 125.04(14) 2_656 . ?
O7 Cs1 O9 77.86(13) 2_656 . ?
O3 Cs1 O6 101.57(14) . . ?
O4 Cs1 O6 68.70(14) . . ?
O7 Cs1 O6 122.47(13) . . ?
O8 Cs1 O6 67.02(13) 2_646 . ?
O13 Cs1 O6 117.19(14) 2_656 . ?
O7 Cs1 O6 120.21(13) 2_656 . ?
O9 Cs1 O6 43.32(12) . . ?
O3 Cs1 O10 65.56(13) . . ?
O4 Cs1 O10 134.79(13) . . ?
O7 Cs1 O10 42.58(13) . . ?
O8 Cs1 O10 87.77(13) 2_646 . ?
O13 Cs1 O10 77.86(13) 2_656 . ?
O7 Cs1 O10 75.54(13) 2_656 . ?
O9 Cs1 O10 148.50(12) . . ?
O6 Cs1 O10 151.03(13) . . ?
O3 Cs1 O10 84.47(12) . 2_646 ?
O4 Cs1 O10 107.81(14) . 2_646 ?
O7 Cs1 O10 77.04(13) . 2_646 ?
O8 Cs1 O10 41.30(12) 2_646 2_646 ?
O13 Cs1 O10 115.15(14) 2_656 2_646 ?
O7 Cs1 O10 139.12(12) 2_656 2_646 ?
O9 Cs1 O10 90.33(13) . 2_646 ?
O6 Cs1 O10 52.84(13) . 2_646 ?
O10 Cs1 O10 98.85(13) . 2_646 ?
O3 Cs1 O8 100.95(12) . . ?
O4 Cs1 O8 96.37(12) . . ?
O7 Cs1 O8 41.19(12) . . ?
O8 Cs1 O8 124.68(9) 2_646 . ?
O13 Cs1 O8 40.43(12) 2_656 . ?
O7 Cs1 O8 82.64(12) 2_656 . ?
O9 Cs1 O8 151.06(12) . . ?
O6 Cs1 O8 154.50(12) . . ?
O10 Cs1 O8 38.43(11) . . ?
O10 Cs1 O8 118.20(12) 2_646 . ?
O3 Cs1 O10 95.87(12) . 2_656 ?
O4 Cs1 O10 65.23(13) . 2_656 ?
O7 Cs1 O10 118.06(13) . 2_656 ?
O8 Cs1 O10 133.85(12) 2_646 2_656 ?
O13 Cs1 O10 73.92(13) 2_656 2_656 ?
O7 Cs1 O10 40.12(12) 2_656 2_656 ?
O9 Cs1 O10 74.25(13) . 2_656 ?
O6 Cs1 O10 112.21(13) . 2_656 ?
O10 Cs1 O10 95.37(15) . 2_656 ?
O10 Cs1 O10 164.47(19) 2_646 2_656 ?
O8 Cs1 O10 77.05(12) . 2_656 ?
O14 Cs2 O12 133.87(15) 2_646 4_565 ?
O14 Cs2 O1 74.74(15) 2_646 . ?
O12 Cs2 O1 79.10(15) 4_565 . ?
O14 Cs2 O2 97.55(14) 2_646 2_546 ?
O12 Cs2 O2 126.28(14) 4_565 2_546 ?
O1 Cs2 O2 139.56(14) . 2_546 ?
O14 Cs2 O11 56.00(14) 2_646 2_546 ?
O12 Cs2 O11 154.34(14) 4_565 2_546 ?
O1 Cs2 O11 124.43(15) . 2_546 ?
O2 Cs2 O11 43.50(13) 2_546 2_546 ?
O14 Cs2 O5 130.51(14) 2_646 4_565 ?
O12 Cs2 O5 43.92(13) 4_565 4_565 ?
O1 Cs2 O5 55.83(14) . 4_565 ?
O2 Cs2 O5 117.57(13) 2_546 4_565 ?
O11 Cs2 O5 155.55(13) 2_546 4_565 ?
O14 Cs2 O9 92.68(14) 2_646 . ?
O12 Cs2 O9 54.97(13) 4_565 . ?
O1 Cs2 O9 99.31(14) . . ?
O2 Cs2 O9 120.89(13) 2_546 . ?
O11 Cs2 O9 106.45(13) 2_546 . ?
O5 Cs2 O9 97.10(12) 4_565 . ?
O14 Cs2 O5 132.79(14) 2_646 2_546 ?
O12 Cs2 O5 83.73(14) 4_565 2_546 ?
O1 Cs2 O5 150.96(14) . 2_546 ?
O2 Cs2 O5 43.87(13) 2_546 2_546 ?
O11 Cs2 O5 78.20(13) 2_546 2_546 ?
O5 Cs2 O5 95.81(12) 4_565 2_546 ?
O9 Cs2 O5 89.57(12) . 2_546 ?
O14 Cs2 O8 43.22(13) 2_646 2_646 ?
O12 Cs2 O8 92.71(13) 4_565 2_646 ?
O1 Cs2 O8 43.27(13) . 2_646 ?
O2 Cs2 O8 140.56(12) 2_546 2_646 ?
O11 Cs2 O8 98.84(12) 2_546 2_646 ?
O5 Cs2 O8 93.77(12) 4_565 2_646 ?
O9 Cs2 O8 74.07(12) . 2_646 ?
O5 Cs2 O8 161.95(12) 2_546 2_646 ?
O14 Cs2 O12 131.48(14) 2_646 2_546 ?
O12 Cs2 O12 94.29(13) 4_565 2_546 ?
O1 Cs2 O12 117.60(13) . 2_546 ?
O2 Cs2 O12 40.94(12) 2_546 2_546 ?
O11 Cs2 O12 83.72(13) 2_546 2_546 ?
O5 Cs2 O12 76.82(12) 4_565 2_546 ?
O9 Cs2 O12 126.89(12) . 2_546 ?
O5 Cs2 O12 40.50(12) 2_546 2_546 ?
O8 Cs2 O12 157.49(12) 2_646 2_546 ?
O14 Cs2 O11 88.01(15) 2_646 . ?
O12 Cs2 O11 85.16(13) 4_565 . ?
O1 Cs2 O11 135.98(13) . . ?
O2 Cs2 O11 81.85(12) 2_546 . ?
O11 Cs2 O11 70.70(7) 2_546 . ?
O5 Cs2 O11 128.31(13) 4_565 . ?
O9 Cs2 O11 40.39(12) . . ?
O5 Cs2 O11 64.51(13) 2_546 . ?
O8 Cs2 O11 97.61(12) 2_646 . ?
O12 Cs2 O11 104.28(12) 2_546 . ?
O14 Cs2 P2 122.87(11) 2_646 2_546 ?
O12 Cs2 P2 101.31(11) 4_565 2_546 ?
O1 Cs2 P2 140.87(11) . 2_546 ?
O2 Cs2 P2 25.38(9) 2_546 2_546 ?
O11 Cs2 P2 67.76(10) 2_546 2_546 ?
O5 Cs2 P2 97.26(9) 4_565 2_546 ?
O9 Cs2 P2 112.99(9) . 2_546 ?
O5 Cs2 P2 23.96(9) 2_546 2_546 ?
O8 Cs2 P2 165.92(9) 2_646 2_546 ?
O12 Cs2 P2 23.63(8) 2_546 2_546 ?
O11 Cs2 P2 82.36(9) . 2_546 ?
O13 Mg1 O3 106.0(3) 3_656 . ?
O13 Mg1 O4 108.9(3) 3_656 4_565 ?
O3 Mg1 O4 111.3(3) . 4_565 ?
O13 Mg1 O7 115.9(3) 3_656 2_656 ?
O3 Mg1 O7 104.1(2) . 2_656 ?
O4 Mg1 O7 110.5(3) 4_565 2_656 ?
O13 Mg1 P1 18.92(17) 3_656 3_656 ?
O3 Mg1 P1 87.11(18) . 3_656 ?
O4 Mg1 P1 118.49(19) 4_565 3_656 ?
O7 Mg1 P1 121.11(19) 2_656 3_656 ?
O13 Mg1 Cs1 56.99(18) 3_656 4_565 ?
O3 Mg1 Cs1 130.80(18) . 4_565 ?
O4 Mg1 Cs1 52.56(17) 4_565 4_565 ?
O7 Mg1 Cs1 125.08(18) 2_656 4_565 ?
P1 Mg1 Cs1 70.68(6) 3_656 4_565 ?
O13 Mg1 Cs1 126.39(19) 3_656 . ?
O3 Mg1 Cs1 49.06(16) . . ?
O4 Mg1 Cs1 123.99(19) 4_565 . ?
O7 Mg1 Cs1 55.04(16) 2_656 . ?
P1 Mg1 Cs1 112.42(7) 3_656 . ?
Cs1 Mg1 Cs1 176.55(7) 4_565 . ?
O13 Mg1 Cs1 73.9(2) 3_656 2_656 ?
O3 Mg1 Cs1 105.07(19) . 2_656 ?
O4 Mg1 Cs1 140.6(2) 4_565 2_656 ?
O7 Mg1 Cs1 43.96(17) 2_656 2_656 ?
P1 Mg1 Cs1 77.17(6) 3_656 2_656 ?
Cs1 Mg1 Cs1 111.46(6) 4_565 2_656 ?
Cs1 Mg1 Cs1 71.15(4) . 2_656 ?
O9 Mg2 O11 118.5(3) 1_545 2_546 ?
O9 Mg2 O14 112.6(3) 1_545 2_646 ?
O11 Mg2 O14 105.1(3) 2_546 2_646 ?
O9 Mg2 O12 105.0(3) 1_545 4 ?
O11 Mg2 O12 110.4(3) 2_546 4 ?
O14 Mg2 O12 104.4(3) 2_646 4 ?
O9 Mg2 Cs2 160.68(19) 1_545 . ?
O11 Mg2 Cs2 61.79(19) 2_546 . ?
O14 Mg2 Cs2 52.80(18) 2_646 . ?
O12 Mg2 Cs2 91.96(18) 4 . ?
O9 Mg2 Cs2 59.49(17) 1_545 1_545 ?
O11 Mg2 Cs2 114.8(2) 2_546 1_545 ?
O14 Mg2 Cs2 137.8(2) 2_646 1_545 ?
O12 Mg2 Cs2 49.54(17) 4 1_545 ?
Cs2 Mg2 Cs2 139.52(7) . 1_545 ?
O9 Mg2 Cs1 42.73(17) 1_545 1_545 ?
O11 Mg2 Cs1 151.0(2) 2_546 1_545 ?
O14 Mg2 Cs1 74.43(19) 2_646 1_545 ?
O12 Mg2 Cs1 97.38(19) 4 1_545 ?
Cs2 Mg2 Cs1 127.03(6) . 1_545 ?
Cs2 Mg2 Cs1 77.12(5) 1_545 1_545 ?
O9 Mg2 Cs2 69.38(17) 1_545 2_546 ?
O11 Mg2 Cs2 50.78(19) 2_546 2_546 ?
O14 Mg2 Cs2 115.3(2) 2_646 2_546 ?
O12 Mg2 Cs2 139.07(19) 4 2_546 ?
Cs2 Mg2 Cs2 103.69(6) . 2_546 ?
Cs2 Mg2 Cs2 100.80(5) 1_545 2_546 ?
Cs1 Mg2 Cs2 102.37(5) 1_545 2_546 ?
O6 Mg3 O1 101.1(3) . 4_556 ?
O6 Mg3 O10 108.6(3) . 2_646 ?
O1 Mg3 O10 108.6(3) 4_556 2_646 ?
O6 Mg3 O5 110.6(3) . 1_545 ?
O1 Mg3 O5 106.5(3) 4_556 1_545 ?
O10 Mg3 O5 119.8(3) 2_646 1_545 ?
O6 Mg3 P4 93.3(2) . 2_646 ?
O1 Mg3 P4 134.2(2) 4_556 2_646 ?
O10 Mg3 P4 26.54(17) 2_646 2_646 ?
O5 Mg3 P4 108.54(19) 1_545 2_646 ?
O6 Mg3 P2 132.4(2) . 1_545 ?
O1 Mg3 P2 92.0(2) 4_556 1_545 ?
O10 Mg3 P2 110.0(2) 2_646 1_545 ?
O5 Mg3 P2 23.20(16) 1_545 1_545 ?
P4 Mg3 P2 109.70(9) 2_646 1_545 ?
O6 Mg3 Cs2 82.30(19) . 4_556 ?
O1 Mg3 Cs2 56.9(2) 4_556 4_556 ?
O10 Mg3 Cs2 164.1(2) 2_646 4_556 ?
O5 Mg3 Cs2 64.10(17) 1_545 4_556 ?
P4 Mg3 Cs2 168.89(10) 2_646 4_556 ?
P2 Mg3 Cs2 67.13(6) 1_545 4_556 ?
O6 Mg3 Cs1 58.3(2) . . ?
O1 Mg3 Cs1 78.9(2) 4_556 . ?
O10 Mg3 Cs1 66.12(19) 2_646 . ?
O5 Mg3 Cs1 168.79(19) 1_545 . ?
P4 Mg3 Cs1 72.35(6) 2_646 . ?
P2 Mg3 Cs1 167.72(9) 1_545 . ?
Cs2 Mg3 Cs1 113.15(6) 4_556 . ?
O6 Mg3 Cs1 146.8(2) . 1_545 ?
O1 Mg3 Cs1 109.9(2) 4_556 1_545 ?
O10 Mg3 Cs1 50.38(19) 2_646 1_545 ?
O5 Mg3 Cs1 72.27(17) 1_545 1_545 ?
P4 Mg3 Cs1 56.35(5) 2_646 1_545 ?
P2 Mg3 Cs1 59.63(6) 1_545 1_545 ?
Cs2 Mg3 Cs1 124.74(6) 4_556 1_545 ?
Cs1 Mg3 Cs1 115.67(6) . 1_545 ?
O1 P1 O3 113.2(4) . . ?
O1 P1 O13 113.4(4) . . ?
O3 P1 O13 114.4(3) . . ?
O1 P1 O8 106.7(3) . 2_646 ?
O3 P1 O8 101.4(3) . 2_646 ?
O13 P1 O8 106.3(3) . 2_646 ?
O1 P1 Mg1 109.5(3) . 3_656 ?
O3 P1 Mg1 96.8(2) . 3_656 ?
O13 P1 Mg1 24.3(2) . 3_656 ?
O8 P1 Mg1 128.3(2) 2_646 3_656 ?
O1 P1 Cs2 49.7(2) . . ?
O3 P1 Cs2 99.7(2) . . ?
O13 P1 Cs2 145.8(3) . . ?
O8 P1 Cs2 62.6(2) 2_646 . ?
Mg1 P1 Cs2 157.58(8) 3_656 . ?
O1 P1 Cs1 146.7(3) . 2_646 ?
O3 P1 Cs1 100.0(2) . 2_646 ?
O13 P1 Cs1 46.2(2) . 2_646 ?
O8 P1 Cs1 66.5(2) 2_646 2_646 ?
Mg1 P1 Cs1 62.89(6) 3_656 2_646 ?
Cs2 P1 Cs1 128.02(5) . 2_646 ?
O12 P2 O5 109.7(3) . . ?
O12 P2 O4 115.3(3) . . ?
O5 P2 O4 112.9(3) . . ?
O12 P2 O2 103.1(3) . . ?
O5 P2 O2 107.3(3) . . ?
O4 P2 O2 107.9(3) . . ?
O12 P2 Mg3 115.0(2) . 1_565 ?
O5 P2 Mg3 30.5(2) . 1_565 ?
O4 P2 Mg3 84.7(2) . 1_565 ?
O2 P2 Mg3 129.9(2) . 1_565 ?
O12 P2 Cs2 75.8(2) . 2_556 ?
O5 P2 Cs2 68.7(2) . 2_556 ?
O4 P2 Cs2 165.8(2) . 2_556 ?
O2 P2 Cs2 59.4(2) . 2_556 ?
Mg3 P2 Cs2 98.91(7) 1_565 2_556 ?
O12 P2 Cs2 50.5(2) . 4_566 ?
O5 P2 Cs2 62.5(2) . 4_566 ?
O4 P2 Cs2 118.4(2) . 4_566 ?
O2 P2 Cs2 133.0(2) . 4_566 ?
Mg3 P2 Cs2 65.26(6) 1_565 4_566 ?
Cs2 P2 Cs2 75.24(4) 2_556 4_566 ?
O11 P3 O6 114.0(4) . . ?
O11 P3 O9 112.0(3) . . ?
O6 P3 O9 110.5(3) . . ?
O11 P3 O2 105.4(3) . . ?
O6 P3 O2 107.3(3) . . ?
O9 P3 O2 107.1(3) . . ?
O11 P3 Cs2 60.2(2) . 2_556 ?
O6 P3 Cs2 152.1(2) . 2_556 ?
O9 P3 Cs2 96.0(2) . 2_556 ?
O2 P3 Cs2 54.7(2) . 2_556 ?
O7 P4 O14 113.9(3) . . ?
O7 P4 O10 112.6(3) . . ?
O14 P4 O10 110.3(4) . . ?
O7 P4 O8 110.0(3) . . ?
O14 P4 O8 105.2(3) . . ?
O10 P4 O8 104.1(3) . . ?
O7 P4 Mg3 138.4(2) . 2_656 ?
O14 P4 Mg3 76.4(3) . 2_656 ?
O10 P4 Mg3 35.1(2) . 2_656 ?
O8 P4 Mg3 105.1(2) . 2_656 ?
O7 P4 Cs1 54.7(2) . 2_646 ?
O14 P4 Cs1 95.4(2) . 2_646 ?
O10 P4 Cs1 73.3(2) . 2_646 ?
O8 P4 Cs1 158.5(2) . 2_646 ?
Mg3 P4 Cs1 85.15(7) 2_656 2_646 ?
O7 P4 Cs2 128.0(2) . 2_656 ?
O14 P4 Cs2 43.8(2) . 2_656 ?
O10 P4 Cs2 119.2(2) . 2_656 ?
O8 P4 Cs2 61.4(2) . 2_656 ?
Mg3 P4 Cs2 88.34(7) 2_656 2_656 ?
Cs1 P4 Cs2 138.99(5) 2_646 2_656 ?
O7 P4 Cs1 131.7(2) . 2_656 ?
O14 P4 Cs1 113.0(2) . 2_656 ?
O10 P4 Cs1 59.2(2) . 2_656 ?
O8 P4 Cs1 45.4(2) . 2_656 ?
Mg3 P4 Cs1 64.77(6) 2_656 2_656 ?
Cs1 P4 Cs1 130.33(5) 2_646 2_656 ?
Cs2 P4 Cs1 81.37(4) 2_656 2_656 ?
P1 O1 Mg3 147.5(4) . 4 ?
P1 O1 Cs2 109.5(3) . . ?
Mg3 O1 Cs2 92.6(2) 4 . ?
P3 O2 P2 136.6(3) . . ?
P3 O2 Cs2 101.3(2) . 2_556 ?
P2 O2 Cs2 95.2(2) . 2_556 ?
P1 O3 Mg1 142.4(4) . . ?
P1 O3 Cs1 110.5(3) . . ?
Mg1 O3 Cs1 103.4(2) . . ?
P2 O4 Mg1 138.3(4) . 4_566 ?
P2 O4 Cs1 122.3(3) . . ?
Mg1 O4 Cs1 98.4(2) 4_566 . ?
P2 O5 Mg3 126.3(3) . 1_565 ?
P2 O5 Cs2 94.5(2) . 4_566 ?
Mg3 O5 Cs2 85.19(19) 1_565 4_566 ?
P2 O5 Cs2 87.4(2) . 2_556 ?
Mg3 O5 Cs2 145.4(2) 1_565 2_556 ?
Cs2 O5 Cs2 84.19(12) 4_566 2_556 ?
P3 O6 Mg3 165.2(4) . . ?
P3 O6 Cs1 96.5(3) . . ?
Mg3 O6 Cs1 93.0(2) . . ?
P4 O7 Mg1 141.4(3) . 2_646 ?
P4 O7 Cs1 99.1(2) . . ?
Mg1 O7 Cs1 111.1(2) 2_646 . ?
P4 O7 Cs1 103.9(2) . 2_646 ?
Mg1 O7 Cs1 96.5(2) 2_646 2_646 ?
Cs1 O7 Cs1 96.01(13) . 2_646 ?
P4 O8 P1 139.1(3) . 2_656 ?
P4 O8 Cs1 114.1(2) . 2_656 ?
P1 O8 Cs1 102.6(2) 2_656 2_656 ?
P4 O8 Cs2 95.1(2) . 2_656 ?
P1 O8 Cs2 93.3(2) 2_656 2_656 ?
Cs1 O8 Cs2 103.56(13) 2_656 2_656 ?
P4 O8 Cs1 74.8(2) . . ?
P1 O8 Cs1 90.6(2) 2_656 . ?
Cs1 O8 Cs1 86.45(13) 2_656 . ?
Cs2 O8 Cs1 168.17(16) 2_656 . ?
P3 O9 Mg2 146.7(4) . 1_565 ?
P3 O9 Cs1 97.3(2) . . ?
Mg2 O9 Cs1 114.4(2) 1_565 . ?
P3 O9 Cs2 90.6(2) . . ?
Mg2 O9 Cs2 92.09(19) 1_565 . ?
Cs1 O9 Cs2 102.62(14) . . ?
P4 O10 Mg3 118.4(4) . 2_656 ?
P4 O10 Cs1 82.7(2) . . ?
Mg3 O10 Cs1 157.6(3) 2_656 . ?
P4 O10 Cs1 99.9(3) . 2_656 ?
Mg3 O10 Cs1 84.6(2) 2_656 2_656 ?
Cs1 O10 Cs1 84.25(14) . 2_656 ?
P4 O10 Cs1 84.5(2) . 2_646 ?
Mg3 O10 Cs1 106.6(2) 2_656 2_646 ?
Cs1 O10 Cs1 81.52(11) . 2_646 ?
Cs1 O10 Cs1 164.47(19) 2_656 2_646 ?
P3 O11 Mg2 159.1(4) . 2_556 ?
P3 O11 Cs2 97.5(3) . 2_556 ?
Mg2 O11 Cs2 88.3(2) 2_556 2_556 ?
P3 O11 Cs2 83.0(2) . . ?
Mg2 O11 Cs2 105.4(2) 2_556 . ?
Cs2 O11 Cs2 139.83(19) 2_556 . ?
P2 O12 Mg2 145.8(4) . 4_556 ?
P2 O12 Cs2 107.6(3) . 4_566 ?
Mg2 O12 Cs2 102.3(2) 4_556 4_566 ?
P2 O12 Cs2 80.6(2) . 2_556 ?
Mg2 O12 Cs2 118.5(2) 4_556 2_556 ?
Cs2 O12 Cs2 85.71(13) 4_566 2_556 ?
P1 O13 Mg1 136.8(4) . 3_656 ?
P1 O13 Cs1 114.5(3) . 2_646 ?
Mg1 O13 Cs1 93.8(2) 3_656 2_646 ?
P4 O14 Mg2 143.7(4) . 2_656 ?
P4 O14 Cs2 116.4(3) . 2_656 ?
Mg2 O14 Cs2 97.4(2) 2_656 2_656 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.353
_refine_diff_density_min         -1.657
_refine_diff_density_rms         0.235
####################################################################### 
# 
# 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_Rb2Zn3P4O14
_database_code_depnum_ccdc_archive 'CCDC 2006300'
loop_
_audit_author_name
_audit_author_address
szf
;Tianjin
China
;
_audit_update_record             
;
2020-05-28 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'O14 P4 Rb2 Zn3'
_chemical_formula_weight         714.93

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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.1950(3)
_cell_length_b                   7.2206(3)
_cell_length_c                   13.2128(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.1120(10)
_cell_angle_gamma                90.00
_cell_volume                     685.97(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    8806
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      27.52

_exptl_crystal_description       rectangle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
_exptl_absorpt_coefficient_mu    12.792
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      297(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15244
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         27.52
_reflns_number_total             3157
_reflns_number_gt                3016
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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)+(0.0113P)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     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(6)
_refine_ls_number_reflns         3157
_refine_ls_number_parameters     208
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0477
_refine_ls_wR_factor_gt          0.0467
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.053
_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
Rb1 Rb 0.44683(6) -0.12110(6) 0.41697(3) 0.02234(11) Uani 1 1 d . . .
Rb2 Rb 0.88898(6) 1.12121(7) 0.09426(3) 0.02308(11) Uani 1 1 d . . .
Zn1 Zn 0.70864(6) 0.62822(7) 0.09790(3) 0.01161(10) Uani 1 1 d . . .
Zn2 Zn 0.29206(7) 0.24808(7) 0.26322(4) 0.01199(11) Uani 1 1 d . . .
Zn3 Zn 0.95159(7) 0.71784(7) 0.38728(4) 0.01441(11) Uani 1 1 d . . .
P1 P 0.38827(14) 0.90424(15) 0.10793(8) 0.0099(2) Uani 1 1 d . . .
P2 P 0.66490(15) 0.41614(15) 0.31040(8) 0.0115(2) Uani 1 1 d . . .
P3 P 0.13522(14) 0.61353(16) 0.18340(7) 0.0099(2) Uani 1 1 d . . .
P4 P 0.93334(15) 0.14135(16) 0.38834(8) 0.0114(2) Uani 1 1 d . . .
O1 O 0.5862(4) 0.8657(4) 0.0792(2) 0.0180(7) Uani 1 1 d . . .
O2 O 0.1565(4) 0.4072(4) 0.1682(2) 0.0155(6) Uani 1 1 d . . .
O3 O -0.0302(4) 0.6943(4) 0.1252(2) 0.0177(7) Uani 1 1 d . . .
O4 O 0.3122(4) 0.6997(4) 0.1316(2) 0.0130(6) Uani 1 1 d . . .
O5 O 1.1356(4) 0.1389(5) 0.3653(2) 0.0217(7) Uani 1 1 d . . .
O6 O 0.5029(4) 0.3143(4) 0.3542(2) 0.0158(7) Uani 1 1 d . . .
O7 O 0.6269(4) 0.4651(5) 0.2010(2) 0.0247(8) Uani 1 1 d . . .
O8 O 0.7230(4) 0.5754(4) 0.3782(3) 0.0225(8) Uani 1 1 d . . .
O9 O 0.8381(4) 0.2782(4) 0.3058(2) 0.0164(7) Uani 1 1 d . . .
O10 O 0.1465(4) 0.6668(4) 0.2940(2) 0.0200(7) Uani 1 1 d . . .
O11 O 0.8933(5) 0.2187(6) 0.4907(2) 0.0327(9) Uani 1 1 d . . .
O12 O 0.8391(5) -0.0419(5) 0.3677(3) 0.0369(10) Uani 1 1 d . . .
O13 O 0.2657(4) 0.9755(5) 0.0212(2) 0.0210(7) Uani 1 1 d . . .
O14 O 0.3765(5) 1.0176(5) 0.2018(3) 0.0293(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
Rb1 O12 2.975(3) . ?
Rb1 O5 2.982(3) 1_455 ?
Rb1 O11 3.006(3) 2_646 ?
Rb1 O8 3.015(3) 1_545 ?
Rb1 O14 3.039(4) 1_545 ?
Rb1 O10 3.066(3) 1_545 ?
Rb1 O6 3.067(3) 2_646 ?
Rb1 O6 3.280(3) . ?
Rb1 O8 3.328(4) 2_646 ?
Rb1 Zn2 3.5080(6) . ?
Rb1 P2 3.7294(12) 2_646 ?
Rb1 Zn3 3.7551(7) 1_445 ?
Rb2 O1 2.856(3) . ?
Rb2 O2 2.964(3) 1_665 ?
Rb2 O9 3.051(3) 1_565 ?
Rb2 O13 3.095(3) 1_655 ?
Rb2 O3 3.152(3) 2_655 ?
Rb2 O13 3.160(3) 2_655 ?
Rb2 O3 3.161(3) 1_655 ?
Rb2 O4 3.317(3) 2_655 ?
Rb2 O7 3.451(4) 1_565 ?
Rb2 P3 3.6667(11) 2_655 ?
Rb2 Zn2 3.7090(6) 1_665 ?
Rb2 Zn1 3.7897(7) . ?
Zn1 O7 1.910(3) . ?
Zn1 O13 1.936(3) 2_645 ?
Zn1 O1 1.939(3) . ?
Zn1 O3 1.959(3) 1_655 ?
Zn1 Rb2 3.8850(7) 1_545 ?
Zn1 Rb2 3.9208(7) 2_745 ?
Zn2 O2 1.938(3) . ?
Zn2 O5 1.954(3) 1_455 ?
Zn2 O14 1.958(3) 1_545 ?
Zn2 O6 1.960(3) . ?
Zn2 Rb2 3.7090(6) 1_445 ?
Zn3 O11 1.927(3) 2_756 ?
Zn3 O12 1.928(4) 1_565 ?
Zn3 O10 1.936(3) 1_655 ?
Zn3 O8 1.940(3) . ?
Zn3 Rb1 3.7551(7) 1_665 ?
Zn3 Rb1 3.8471(7) 1_565 ?
P1 O14 1.492(3) . ?
P1 O13 1.510(3) . ?
P1 O1 1.513(3) . ?
P1 O4 1.610(3) . ?
P1 Rb2 3.8600(11) 2_645 ?
P1 Rb2 3.9172(11) 1_455 ?
P2 O7 1.503(3) . ?
P2 O8 1.507(3) . ?
P2 O6 1.511(3) . ?
P2 O9 1.598(3) . ?
P2 Rb1 3.7294(12) 2_656 ?
P2 Rb2 3.9534(12) 1_545 ?
P2 Rb1 3.9714(12) 1_565 ?
P3 O10 1.510(3) . ?
P3 O3 1.510(3) . ?
P3 O2 1.512(3) . ?
P3 O4 1.594(3) . ?
P3 Rb2 3.6667(11) 2_645 ?
P4 O5 1.498(3) . ?
P4 O11 1.500(3) . ?
P4 O12 1.507(3) . ?
P4 O9 1.606(3) . ?
P4 Rb2 3.8897(11) 1_545 ?
O2 Rb2 2.964(3) 1_445 ?
O3 Zn1 1.959(3) 1_455 ?
O3 Rb2 3.152(3) 2_645 ?
O3 Rb2 3.161(3) 1_455 ?
O4 Rb2 3.317(3) 2_645 ?
O5 Zn2 1.954(3) 1_655 ?
O5 Rb1 2.982(3) 1_655 ?
O6 Rb1 3.067(3) 2_656 ?
O7 Rb2 3.451(4) 1_545 ?
O8 Rb1 3.015(3) 1_565 ?
O8 Rb1 3.328(4) 2_656 ?
O9 Rb2 3.051(3) 1_545 ?
O10 Zn3 1.936(3) 1_455 ?
O10 Rb1 3.066(3) 1_565 ?
O11 Zn3 1.927(3) 2_746 ?
O11 Rb1 3.006(3) 2_656 ?
O12 Zn3 1.928(4) 1_545 ?
O13 Zn1 1.936(3) 2_655 ?
O13 Rb2 3.095(3) 1_455 ?
O13 Rb2 3.160(3) 2_645 ?
O14 Zn2 1.958(3) 1_565 ?
O14 Rb1 3.039(4) 1_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Rb1 O5 122.63(9) . 1_455 ?
O12 Rb1 O11 162.91(10) . 2_646 ?
O5 Rb1 O11 73.71(10) 1_455 2_646 ?
O12 Rb1 O8 57.73(9) . 1_545 ?
O5 Rb1 O8 155.90(9) 1_455 1_545 ?
O11 Rb1 O8 109.93(11) 2_646 1_545 ?
O12 Rb1 O14 81.86(11) . 1_545 ?
O5 Rb1 O14 58.71(9) 1_455 1_545 ?
O11 Rb1 O14 113.38(10) 2_646 1_545 ?
O8 Rb1 O14 99.71(9) 1_545 1_545 ?
O12 Rb1 O10 129.48(10) . 1_545 ?
O5 Rb1 O10 71.61(9) 1_455 1_545 ?
O11 Rb1 O10 56.94(8) 2_646 1_545 ?
O8 Rb1 O10 90.16(8) 1_545 1_545 ?
O14 Rb1 O10 65.10(9) 1_545 1_545 ?
O12 Rb1 O6 99.59(10) . 2_646 ?
O5 Rb1 O6 112.43(8) 1_455 2_646 ?
O11 Rb1 O6 67.01(8) 2_646 2_646 ?
O8 Rb1 O6 90.15(9) 1_545 2_646 ?
O14 Rb1 O6 169.02(8) 1_545 2_646 ?
O10 Rb1 O6 120.12(8) 1_545 2_646 ?
O12 Rb1 O6 68.53(9) . . ?
O5 Rb1 O6 55.74(8) 1_455 . ?
O11 Rb1 O6 125.52(10) 2_646 . ?
O8 Rb1 O6 124.46(9) 1_545 . ?
O14 Rb1 O6 57.68(8) 1_545 . ?
O10 Rb1 O6 115.83(8) 1_545 . ?
O6 Rb1 O6 112.56(8) 2_646 . ?
O12 Rb1 O8 118.41(10) . 2_646 ?
O5 Rb1 O8 67.83(8) 1_455 2_646 ?
O11 Rb1 O8 60.32(9) 2_646 2_646 ?
O8 Rb1 O8 135.41(6) 1_545 2_646 ?
O14 Rb1 O8 124.53(8) 1_545 2_646 ?
O10 Rb1 O8 111.79(8) 1_545 2_646 ?
O6 Rb1 O8 45.30(7) 2_646 2_646 ?
O6 Rb1 O8 81.33(8) . 2_646 ?
O12 Rb1 Zn2 90.61(7) . . ?
O5 Rb1 Zn2 33.84(6) 1_455 . ?
O11 Rb1 Zn2 106.36(8) 2_646 . ?
O8 Rb1 Zn2 130.63(7) 1_545 . ?
O14 Rb1 Zn2 33.84(6) 1_545 . ?
O10 Rb1 Zn2 82.54(6) 1_545 . ?
O6 Rb1 Zn2 135.21(6) 2_646 . ?
O6 Rb1 Zn2 33.35(5) . . ?
O8 Rb1 Zn2 91.65(5) 2_646 . ?
O12 Rb1 P2 115.95(8) . 2_646 ?
O5 Rb1 P2 89.36(6) 1_455 2_646 ?
O11 Rb1 P2 55.10(6) 2_646 2_646 ?
O8 Rb1 P2 112.55(7) 1_545 2_646 ?
O14 Rb1 P2 147.72(7) 1_545 2_646 ?
O10 Rb1 P2 112.04(6) 1_545 2_646 ?
O6 Rb1 P2 23.17(6) 2_646 2_646 ?
O6 Rb1 P2 102.00(6) . 2_646 ?
O8 Rb1 P2 23.79(5) 2_646 2_646 ?
Zn2 Rb1 P2 115.43(2) . 2_646 ?
O12 Rb1 Zn3 160.19(8) . 1_445 ?
O5 Rb1 Zn3 57.95(7) 1_455 1_445 ?
O11 Rb1 Zn3 30.65(6) 2_646 1_445 ?
O8 Rb1 Zn3 112.70(6) 1_545 1_445 ?
O14 Rb1 Zn3 83.10(7) 1_545 1_445 ?
O10 Rb1 Zn3 30.93(6) 1_545 1_445 ?
O6 Rb1 Zn3 97.64(6) 2_646 1_445 ?
O6 Rb1 Zn3 113.30(5) . 1_445 ?
O8 Rb1 Zn3 80.88(6) 2_646 1_445 ?
Zn2 Rb1 Zn3 83.978(15) . 1_445 ?
P2 Rb1 Zn3 83.44(2) 2_646 1_445 ?
O1 Rb2 O2 163.22(9) . 1_665 ?
O1 Rb2 O9 100.76(9) . 1_565 ?
O2 Rb2 O9 62.46(8) 1_665 1_565 ?
O1 Rb2 O13 115.68(9) . 1_655 ?
O2 Rb2 O13 76.94(8) 1_665 1_655 ?
O9 Rb2 O13 123.24(8) 1_565 1_655 ?
O1 Rb2 O3 108.37(8) . 2_655 ?
O2 Rb2 O3 87.65(8) 1_665 2_655 ?
O9 Rb2 O3 146.54(8) 1_565 2_655 ?
O13 Rb2 O3 56.92(8) 1_655 2_655 ?
O1 Rb2 O13 103.60(8) . 2_655 ?
O2 Rb2 O13 78.93(8) 1_665 2_655 ?
O9 Rb2 O13 95.13(8) 1_565 2_655 ?
O13 Rb2 O13 114.94(6) 1_655 2_655 ?
O3 Rb2 O13 62.63(8) 2_655 2_655 ?
O1 Rb2 O3 61.00(8) . 1_655 ?
O2 Rb2 O3 121.52(8) 1_665 1_655 ?
O9 Rb2 O3 105.77(8) 1_565 1_655 ?
O13 Rb2 O3 63.24(8) 1_655 1_655 ?
O3 Rb2 O3 102.60(7) 2_655 1_655 ?
O13 Rb2 O3 155.75(7) 2_655 1_655 ?
O1 Rb2 O4 75.01(8) . 2_655 ?
O2 Rb2 O4 115.72(7) 1_665 2_655 ?
O9 Rb2 O4 134.25(7) 1_565 2_655 ?
O13 Rb2 O4 97.78(7) 1_655 2_655 ?
O3 Rb2 O4 44.65(7) 2_655 2_655 ?
O13 Rb2 O4 45.02(7) 2_655 2_655 ?
O3 Rb2 O4 110.79(7) 1_655 2_655 ?
O1 Rb2 O7 93.80(8) . 1_565 ?
O2 Rb2 O7 73.86(8) 1_665 1_565 ?
O9 Rb2 O7 43.31(7) 1_565 1_565 ?
O13 Rb2 O7 150.48(9) 1_655 1_565 ?
O3 Rb2 O7 117.07(8) 2_655 1_565 ?
O13 Rb2 O7 55.01(8) 2_655 1_565 ?
O3 Rb2 O7 138.57(8) 1_655 1_565 ?
O4 Rb2 O7 91.02(7) 2_655 1_565 ?
O1 Rb2 P3 84.99(7) . 2_655 ?
O2 Rb2 P3 110.28(6) 1_665 2_655 ?
O9 Rb2 P3 156.84(6) 1_565 2_655 ?
O13 Rb2 P3 72.10(6) 1_655 2_655 ?
O3 Rb2 P3 24.11(5) 2_655 2_655 ?
O13 Rb2 P3 61.73(6) 2_655 2_655 ?
O3 Rb2 P3 96.67(6) 1_655 2_655 ?
O4 Rb2 P3 25.76(5) 2_655 2_655 ?
O7 Rb2 P3 114.41(5) 1_565 2_655 ?
O1 Rb2 Zn2 141.17(6) . 1_665 ?
O2 Rb2 Zn2 31.31(5) 1_665 1_665 ?
O9 Rb2 Zn2 58.29(6) 1_565 1_665 ?
O13 Rb2 Zn2 66.26(6) 1_655 1_665 ?
O3 Rb2 Zn2 103.94(5) 2_655 1_665 ?
O13 Rb2 Zn2 110.14(6) 2_655 1_665 ?
O3 Rb2 Zn2 91.55(5) 1_655 1_665 ?
O4 Rb2 Zn2 143.59(5) 2_655 1_665 ?
O7 Rb2 Zn2 90.19(5) 1_565 1_665 ?
P3 Rb2 Zn2 127.82(2) 2_655 1_665 ?
O1 Rb2 Zn1 29.95(6) . . ?
O2 Rb2 Zn1 150.31(6) 1_665 . ?
O9 Rb2 Zn1 106.54(6) 1_565 . ?
O13 Rb2 Zn1 89.36(6) 1_655 . ?
O3 Rb2 Zn1 106.92(6) 2_655 . ?
O13 Rb2 Zn1 130.68(5) 2_655 . ?
O3 Rb2 Zn1 31.10(5) 1_655 . ?
O4 Rb2 Zn1 91.93(5) 2_655 . ?
O7 Rb2 Zn1 118.57(6) 1_565 . ?
P3 Rb2 Zn1 89.70(2) 2_655 . ?
Zn2 Rb2 Zn1 119.003(16) 1_665 . ?
O7 Zn1 O13 105.63(16) . 2_645 ?
O7 Zn1 O1 119.05(14) . . ?
O13 Zn1 O1 117.16(14) 2_645 . ?
O7 Zn1 O3 109.73(13) . 1_655 ?
O13 Zn1 O3 99.71(13) 2_645 1_655 ?
O1 Zn1 O3 103.67(13) . 1_655 ?
O7 Zn1 Rb2 134.66(11) . . ?
O13 Zn1 Rb2 118.81(10) 2_645 . ?
O1 Zn1 Rb2 47.33(9) . . ?
O3 Zn1 Rb2 56.43(9) 1_655 . ?
O7 Zn1 Rb2 62.58(11) . 1_545 ?
O13 Zn1 Rb2 53.93(10) 2_645 1_545 ?
O1 Zn1 Rb2 169.09(9) . 1_545 ?
O3 Zn1 Rb2 85.02(9) 1_655 1_545 ?
Rb2 Zn1 Rb2 140.382(19) . 1_545 ?
O7 Zn1 Rb2 135.08(11) . 2_745 ?
O13 Zn1 Rb2 51.07(10) 2_645 2_745 ?
O1 Zn1 Rb2 105.78(9) . 2_745 ?
O3 Zn1 Rb2 52.85(9) 1_655 2_745 ?
Rb2 Zn1 Rb2 75.082(12) . 2_745 ?
Rb2 Zn1 Rb2 74.031(12) 1_545 2_745 ?
O2 Zn2 O5 113.40(12) . 1_455 ?
O2 Zn2 O14 113.09(14) . 1_545 ?
O5 Zn2 O14 97.97(15) 1_455 1_545 ?
O2 Zn2 O6 127.74(12) . . ?
O5 Zn2 O6 97.34(13) 1_455 . ?
O14 Zn2 O6 102.50(14) 1_545 . ?
O2 Zn2 Rb1 165.23(9) . . ?
O5 Zn2 Rb1 58.17(9) 1_455 . ?
O14 Zn2 Rb1 59.81(10) 1_545 . ?
O6 Zn2 Rb1 66.94(9) . . ?
O2 Zn2 Rb2 52.63(9) . 1_445 ?
O5 Zn2 Rb2 81.85(9) 1_455 1_445 ?
O14 Zn2 Rb2 77.79(11) 1_545 1_445 ?
O6 Zn2 Rb2 179.17(9) . 1_445 ?
Rb1 Zn2 Rb2 112.665(17) . 1_445 ?
O11 Zn3 O12 109.69(18) 2_756 1_565 ?
O11 Zn3 O10 97.06(14) 2_756 1_655 ?
O12 Zn3 O10 113.34(15) 1_565 1_655 ?
O11 Zn3 O8 121.14(15) 2_756 . ?
O12 Zn3 O8 96.78(14) 1_565 . ?
O10 Zn3 O8 119.44(14) 1_655 . ?
O11 Zn3 Rb1 52.66(10) 2_756 1_665 ?
O12 Zn3 Rb1 97.33(10) 1_565 1_665 ?
O10 Zn3 Rb1 54.47(9) 1_655 1_665 ?
O8 Zn3 Rb1 165.88(10) . 1_665 ?
O11 Zn3 Rb1 115.69(11) 2_756 1_565 ?
O12 Zn3 Rb1 49.33(10) 1_565 1_565 ?
O10 Zn3 Rb1 146.19(9) 1_655 1_565 ?
O8 Zn3 Rb1 50.60(10) . 1_565 ?
Rb1 Zn3 Rb1 142.32(2) 1_665 1_565 ?
O14 P1 O13 113.3(2) . . ?
O14 P1 O1 113.1(2) . . ?
O13 P1 O1 113.63(18) . . ?
O14 P1 O4 108.15(18) . . ?
O13 P1 O4 105.48(17) . . ?
O1 P1 O4 102.12(16) . . ?
O14 P1 Rb2 145.36(16) . 2_645 ?
O13 P1 Rb2 51.89(13) . 2_645 ?
O1 P1 Rb2 101.31(13) . 2_645 ?
O4 P1 Rb2 58.54(10) . 2_645 ?
O14 P1 Rb2 74.87(15) . 1_455 ?
O13 P1 Rb2 47.16(13) . 1_455 ?
O1 P1 Rb2 158.76(12) . 1_455 ?
O4 P1 Rb2 93.32(11) . 1_455 ?
Rb2 P1 Rb2 74.346(19) 2_645 1_455 ?
O14 P1 Rb2 84.25(15) . . ?
O13 P1 Rb2 109.81(13) . . ?
O1 P1 Rb2 35.98(12) . . ?
O4 P1 Rb2 133.80(11) . . ?
Rb2 P1 Rb2 128.98(3) 2_645 . ?
Rb2 P1 Rb2 132.66(3) 1_455 . ?
O7 P2 O8 115.4(2) . . ?
O7 P2 O6 111.53(18) . . ?
O8 P2 O6 110.15(19) . . ?
O7 P2 O9 102.98(18) . . ?
O8 P2 O9 107.36(17) . . ?
O6 P2 O9 108.95(18) . . ?
O7 P2 Rb1 155.18(14) . 2_656 ?
O8 P2 Rb1 63.00(14) . 2_656 ?
O6 P2 Rb1 53.00(11) . 2_656 ?
O9 P2 Rb1 100.82(11) . 2_656 ?
O7 P2 Rb2 59.78(14) . 1_545 ?
O8 P2 Rb2 136.77(14) . 1_545 ?
O6 P2 Rb2 110.83(13) . 1_545 ?
O9 P2 Rb2 45.38(11) . 1_545 ?
Rb1 P2 Rb2 140.09(3) 2_656 1_545 ?
O7 P2 Rb1 94.75(15) . 1_565 ?
O8 P2 Rb1 41.59(13) . 1_565 ?
O6 P2 Rb1 87.31(13) . 1_565 ?
O9 P2 Rb1 148.94(12) . 1_565 ?
Rb1 P2 Rb1 67.43(2) 2_656 1_565 ?
Rb2 P2 Rb1 152.41(3) 1_545 1_565 ?
O10 P3 O3 114.07(18) . . ?
O10 P3 O2 112.16(18) . . ?
O3 P3 O2 113.25(17) . . ?
O10 P3 O4 107.50(17) . . ?
O3 P3 O4 104.92(16) . . ?
O2 P3 O4 103.96(17) . . ?
O10 P3 Rb2 164.38(14) . 2_645 ?
O3 P3 Rb2 58.46(12) . 2_645 ?
O2 P3 Rb2 83.31(12) . 2_645 ?
O4 P3 Rb2 64.78(10) . 2_645 ?
O5 P4 O11 114.1(2) . . ?
O5 P4 O12 112.8(2) . . ?
O11 P4 O12 112.9(2) . . ?
O5 P4 O9 105.22(17) . . ?
O11 P4 O9 106.93(18) . . ?
O12 P4 O9 103.83(19) . . ?
O5 P4 Rb2 80.85(12) . 1_545 ?
O11 P4 Rb2 154.49(14) . 1_545 ?
O12 P4 Rb2 76.49(17) . 1_545 ?
O9 P4 Rb2 47.75(11) . 1_545 ?
O5 P4 Rb1 150.65(15) . . ?
O11 P4 Rb1 83.89(16) . . ?
O12 P4 Rb1 38.16(15) . . ?
O9 P4 Rb1 90.15(12) . . ?
Rb2 P4 Rb1 92.11(2) 1_545 . ?
P1 O1 Zn1 123.93(18) . . ?
P1 O1 Rb2 125.89(17) . . ?
Zn1 O1 Rb2 102.73(11) . . ?
P3 O2 Zn2 123.32(17) . . ?
P3 O2 Rb2 131.49(16) . 1_445 ?
Zn2 O2 Rb2 96.06(11) . 1_445 ?
P3 O3 Zn1 137.06(19) . 1_455 ?
P3 O3 Rb2 97.43(14) . 2_645 ?
Zn1 O3 Rb2 97.45(11) 1_455 2_645 ?
P3 O3 Rb2 125.46(15) . 1_455 ?
Zn1 O3 Rb2 92.47(10) 1_455 1_455 ?
Rb2 O3 Rb2 96.23(8) 2_645 1_455 ?
P3 O4 P1 136.4(2) . . ?
P3 O4 Rb2 89.46(11) . 2_645 ?
P1 O4 Rb2 97.00(12) . 2_645 ?
P4 O5 Zn2 136.42(19) . 1_655 ?
P4 O5 Rb1 133.46(18) . 1_655 ?
Zn2 O5 Rb1 87.99(10) 1_655 1_655 ?
P2 O6 Zn2 118.31(17) . . ?
P2 O6 Rb1 103.83(13) . 2_656 ?
Zn2 O6 Rb1 134.61(14) . 2_656 ?
P2 O6 Rb1 131.82(17) . . ?
Zn2 O6 Rb1 79.72(10) . . ?
Rb1 O6 Rb1 84.70(7) 2_656 . ?
P2 O7 Zn1 141.3(2) . . ?
P2 O7 Rb2 98.11(16) . 1_545 ?
Zn1 O7 Rb2 87.99(12) . 1_545 ?
P2 O8 Zn3 131.1(2) . . ?
P2 O8 Rb1 119.04(16) . 1_565 ?
Zn3 O8 Rb1 99.58(12) . 1_565 ?
P2 O8 Rb1 93.21(15) . 2_656 ?
Zn3 O8 Rb1 120.76(14) . 2_656 ?
Rb1 O8 Rb1 84.69(8) 1_565 2_656 ?
P2 O9 P4 132.2(2) . . ?
P2 O9 Rb2 112.72(14) . 1_545 ?
P4 O9 Rb2 109.32(14) . 1_545 ?
P3 O10 Zn3 130.57(19) . 1_455 ?
P3 O10 Rb1 130.67(17) . 1_565 ?
Zn3 O10 Rb1 94.60(11) 1_455 1_565 ?
P4 O11 Zn3 128.9(2) . 2_746 ?
P4 O11 Rb1 134.06(17) . 2_656 ?
Zn3 O11 Rb1 96.69(12) 2_746 2_656 ?
P4 O12 Zn3 125.6(2) . 1_545 ?
P4 O12 Rb1 123.6(2) . . ?
Zn3 O12 Rb1 101.22(13) 1_545 . ?
P1 O13 Zn1 137.8(2) . 2_655 ?
P1 O13 Rb2 111.87(16) . 1_455 ?
Zn1 O13 Rb2 99.83(12) 2_655 1_455 ?
P1 O13 Rb2 106.01(16) . 2_645 ?
Zn1 O13 Rb2 96.39(12) 2_655 2_645 ?
Rb2 O13 Rb2 97.40(8) 1_455 2_645 ?
P1 O14 Zn2 147.0(2) . 1_565 ?
P1 O14 Rb1 125.78(18) . 1_565 ?
Zn2 O14 Rb1 86.34(11) 1_565 1_565 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.129
####################################################################### 
# 
# 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_Cs2Zn3P4O14
_database_code_depnum_ccdc_archive 'CCDC 2006299'
loop_
_audit_author_name
_audit_author_address
szf
;Tianjin
China
;
_audit_update_record             
;
2020-05-28 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cs2 O14 P4 Zn3'
_chemical_formula_weight         809.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   '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                   13.453(5)
_cell_length_b                   7.407(3)
_cell_length_c                   14.603(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.203(5)
_cell_angle_gamma                90.00
_cell_volume                     1454.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1334
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      26.57

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.052
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488
_exptl_absorpt_coefficient_mu    10.347
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5880
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   face-indexed

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8603
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.52
_reflns_number_total             3322
_reflns_number_gt                2451
_reflns_threshold_expression     >2sigma(I)

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


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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0232P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00066(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3322
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0702
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.89985(4) 0.01591(6) 0.82315(3) 0.02323(14) Uani 1 1 d . . .
Cs2 Cs 0.59357(4) 0.25346(7) 1.02764(3) 0.02853(15) Uani 1 1 d . . .
Zn1 Zn 0.74372(6) -0.14499(10) 0.62893(6) 0.0145(2) Uani 1 1 d . . .
Zn2 Zn 0.61472(6) 0.07158(11) 1.26675(6) 0.0156(2) Uani 1 1 d . . .
Zn3 Zn 1.10574(6) 0.01256(10) 0.61611(5) 0.01347(19) Uani 1 1 d . . .
P1 P 0.88989(14) 0.1916(2) 0.57132(12) 0.0127(4) Uani 1 1 d . . .
P2 P 1.17567(14) -0.0038(2) 0.82054(12) 0.0126(4) Uani 1 1 d . . .
P3 P 0.60789(14) -0.0060(2) 0.80520(13) 0.0141(4) Uani 1 1 d . . .
P4 P 0.68173(14) -0.2952(2) 0.92494(13) 0.0145(4) Uani 1 1 d . . .
O1 O 1.1222(4) -0.0866(6) 0.7391(3) 0.0171(11) Uani 1 1 d . . .
O2 O 1.2854(4) -0.0374(7) 0.8244(3) 0.0216(12) Uani 1 1 d . . .
O3 O 1.1510(4) 0.1934(6) 0.8326(3) 0.0158(11) Uani 1 1 d . . .
O4 O 0.6589(4) -0.3034(6) 1.0251(3) 0.0220(12) Uani 1 1 d . . .
O5 O 0.6559(4) -0.0904(6) 0.8974(3) 0.0221(12) Uani 1 1 d . . .
O6 O 0.8696(3) 0.4023(6) 0.5899(3) 0.0140(11) Uani 1 1 d . . .
O7 O 0.6125(4) -0.4191(6) 0.8720(3) 0.0227(12) Uani 1 1 d . . .
O8 O 0.8038(4) 0.0907(6) 0.6079(4) 0.0241(13) Uani 1 1 d . . .
O9 O 0.8973(4) 0.1847(6) 0.4683(3) 0.0261(13) Uani 1 1 d . . .
O10 O 0.7901(4) -0.3163(7) 0.9049(4) 0.0262(13) Uani 1 1 d . . .
O11 O 0.9861(4) 0.1493(7) 0.6214(4) 0.0273(13) Uani 1 1 d . . .
O12 O 0.6333(5) 0.1902(6) 0.8181(4) 0.0336(15) Uani 1 1 d . . .
O13 O 0.4993(4) -0.0447(7) 0.8113(4) 0.0306(14) Uani 1 1 d . . .
O14 O 0.6550(5) -0.0932(7) 0.7260(4) 0.0403(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 O9 3.069(5) 4_566 ?
Cs1 O1 3.094(4) 2_756 ?
Cs1 O10 3.120(5) . ?
Cs1 O11 3.214(5) 2_746 ?
Cs1 O11 3.339(5) . ?
Cs1 O1 3.344(5) . ?
Cs1 O3 3.360(4) 2_746 ?
Cs1 O8 3.419(6) . ?
Cs1 O6 3.432(5) 2_746 ?
Cs1 O5 3.566(5) . ?
Cs1 O3 3.626(5) . ?
Cs1 O14 3.650(7) . ?
Cs2 O13 3.100(5) 3_657 ?
Cs2 O2 3.121(5) 3_757 ?
Cs2 O12 3.152(6) . ?
Cs2 O8 3.250(5) 4_566 ?
Cs2 O5 3.298(5) . ?
Cs2 O7 3.338(5) 1_565 ?
Cs2 O7 3.393(5) 3_657 ?
Cs2 O4 3.398(5) 1_565 ?
Cs2 O4 3.487(5) 3_657 ?
Cs2 Zn2 3.7478(15) . ?
Cs2 O5 3.752(5) 3_657 ?
Cs2 P3 3.783(2) . ?
Zn1 O14 1.912(5) . ?
Zn1 O4 1.917(5) 4 ?
Zn1 O3 1.929(5) 2_746 ?
Zn1 O8 1.951(5) . ?
Zn1 Cs2 3.8149(13) 4_565 ?
Zn2 O13 1.902(6) 3_657 ?
Zn2 O7 1.908(5) 4_556 ?
Zn2 O2 1.928(5) 3_757 ?
Zn2 O12 1.932(5) 4_566 ?
Zn2 Cs2 4.0398(16) 4_566 ?
Zn3 O11 1.905(5) . ?
Zn3 O9 1.912(5) 3_756 ?
Zn3 O10 1.919(5) 2_756 ?
Zn3 O1 1.948(5) . ?
Zn3 Cs1 3.7853(16) 2_746 ?
Zn3 Cs1 3.8336(16) 2_756 ?
P1 O8 1.487(5) . ?
P1 O11 1.506(5) . ?
P1 O9 1.510(5) . ?
P1 O6 1.608(4) . ?
P1 Cs1 3.996(2) 2_756 ?
P1 Cs2 4.044(2) 4_565 ?
P1 Cs1 4.227(2) 4_565 ?
P2 O2 1.496(5) . ?
P2 O1 1.508(5) . ?
P2 O3 1.509(4) . ?
P2 O6 1.612(4) 2_746 ?
P2 Cs2 4.205(2) 3_757 ?
P2 Cs1 4.243(2) 2_746 ?
P3 O14 1.478(5) . ?
P3 O13 1.493(5) . ?
P3 O12 1.504(5) . ?
P3 O5 1.607(5) . ?
P3 Cs2 4.116(2) 3_657 ?
P4 O10 1.501(5) . ?
P4 O4 1.502(5) . ?
P4 O7 1.510(5) . ?
P4 O5 1.605(5) . ?
P4 Cs2 3.795(2) 3_657 ?
P4 Cs2 3.861(2) 1_545 ?
O1 Cs1 3.094(4) 2_746 ?
O2 Zn2 1.928(5) 3_757 ?
O2 Cs2 3.121(5) 3_757 ?
O3 Zn1 1.929(5) 2_756 ?
O3 Cs1 3.360(4) 2_756 ?
O4 Zn1 1.917(5) 4_556 ?
O4 Cs2 3.398(5) 1_545 ?
O4 Cs2 3.487(5) 3_657 ?
O5 Cs2 3.752(5) 3_657 ?
O6 P2 1.612(4) 2_756 ?
O6 Cs1 3.432(5) 2_756 ?
O7 Zn2 1.908(5) 4 ?
O7 Cs2 3.338(5) 1_545 ?
O7 Cs2 3.393(5) 3_657 ?
O8 Cs2 3.250(5) 4_565 ?
O9 Zn3 1.912(5) 3_756 ?
O9 Cs1 3.069(5) 4_565 ?
O10 Zn3 1.919(5) 2_746 ?
O11 Cs1 3.214(5) 2_756 ?
O12 Zn2 1.932(5) 4_565 ?
O13 Zn2 1.902(6) 3_657 ?
O13 Cs2 3.100(5) 3_657 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Cs1 O1 60.84(12) 4_566 2_756 ?
O9 Cs1 O10 107.05(13) 4_566 . ?
O1 Cs1 O10 145.07(13) 2_756 . ?
O9 Cs1 O11 116.66(14) 4_566 2_746 ?
O1 Cs1 O11 156.97(13) 2_756 2_746 ?
O10 Cs1 O11 57.62(13) . 2_746 ?
O9 Cs1 O11 113.89(13) 4_566 . ?
O1 Cs1 O11 59.48(12) 2_756 . ?
O10 Cs1 O11 138.35(13) . . ?
O11 Cs1 O11 107.43(10) 2_746 . ?
O9 Cs1 O1 116.15(13) 4_566 . ?
O1 Cs1 O1 100.90(10) 2_756 . ?
O10 Cs1 O1 113.30(12) . . ?
O11 Cs1 O1 58.33(12) 2_746 . ?
O11 Cs1 O1 54.06(12) . . ?
O9 Cs1 O3 167.60(13) 4_566 2_746 ?
O1 Cs1 O3 117.45(12) 2_756 2_746 ?
O10 Cs1 O3 66.86(13) . 2_746 ?
O11 Cs1 O3 70.08(12) 2_746 2_746 ?
O11 Cs1 O3 71.49(12) . 2_746 ?
O1 Cs1 O3 76.18(11) . 2_746 ?
O9 Cs1 O8 120.57(12) 4_566 . ?
O1 Cs1 O8 62.85(11) 2_756 . ?
O10 Cs1 O8 107.88(13) . . ?
O11 Cs1 O8 122.54(12) 2_746 . ?
O11 Cs1 O8 43.31(12) . . ?
O1 Cs1 O8 91.32(12) . . ?
O3 Cs1 O8 54.89(11) 2_746 . ?
O9 Cs1 O6 86.84(13) 4_566 2_746 ?
O1 Cs1 O6 114.98(12) 2_756 2_746 ?
O10 Cs1 O6 95.52(12) . 2_746 ?
O11 Cs1 O6 43.67(11) 2_746 2_746 ?
O11 Cs1 O6 94.05(12) . 2_746 ?
O1 Cs1 O6 43.25(11) . 2_746 ?
O3 Cs1 O6 104.23(11) 2_746 2_746 ?
O8 Cs1 O6 134.52(11) . 2_746 ?
O9 Cs1 O5 85.74(13) 4_566 . ?
O1 Cs1 O5 102.49(12) 2_756 . ?
O10 Cs1 O5 42.57(11) . . ?
O11 Cs1 O5 100.04(12) 2_746 . ?
O11 Cs1 O5 132.29(12) . . ?
O1 Cs1 O5 153.83(11) . . ?
O3 Cs1 O5 82.71(11) 2_746 . ?
O8 Cs1 O5 89.01(12) . . ?
O6 Cs1 O5 131.60(11) 2_746 . ?
O9 Cs1 O3 74.67(12) 4_566 . ?
O1 Cs1 O3 75.50(11) 2_756 . ?
O10 Cs1 O3 136.00(12) . . ?
O11 Cs1 O3 81.79(11) 2_746 . ?
O11 Cs1 O3 65.51(12) . . ?
O1 Cs1 O3 41.95(10) . . ?
O3 Cs1 O3 117.40(8) 2_746 . ?
O8 Cs1 O3 108.09(11) . . ?
O6 Cs1 O3 40.56(10) 2_746 . ?
O5 Cs1 O3 158.66(11) . . ?
O9 Cs1 O14 113.91(13) 4_566 . ?
O1 Cs1 O14 90.95(13) 2_756 . ?
O10 Cs1 O14 62.84(14) . . ?
O11 Cs1 O14 109.45(13) 2_746 . ?
O11 Cs1 O14 92.89(13) . . ?
O1 Cs1 O14 127.89(11) . . ?
O3 Cs1 O14 53.84(11) 2_746 . ?
O8 Cs1 O14 50.05(11) . . ?
O6 Cs1 O14 152.99(11) 2_746 . ?
O5 Cs1 O14 40.56(12) . . ?
O3 Cs1 O14 158.13(11) . . ?
O13 Cs2 O2 55.34(13) 3_657 3_757 ?
O13 Cs2 O12 137.87(14) 3_657 . ?
O2 Cs2 O12 119.96(13) 3_757 . ?
O13 Cs2 O8 105.36(14) 3_657 4_566 ?
O2 Cs2 O8 59.66(12) 3_757 4_566 ?
O12 Cs2 O8 103.82(14) . 4_566 ?
O13 Cs2 O5 99.43(14) 3_657 . ?
O2 Cs2 O5 82.41(13) 3_757 . ?
O12 Cs2 O5 43.53(12) . . ?
O8 Cs2 O5 104.62(12) 4_566 . ?
O13 Cs2 O7 156.51(13) 3_657 1_565 ?
O2 Cs2 O7 142.97(13) 3_757 1_565 ?
O12 Cs2 O7 55.25(12) . 1_565 ?
O8 Cs2 O7 84.80(13) 4_566 1_565 ?
O5 Cs2 O7 98.31(12) . 1_565 ?
O13 Cs2 O7 60.43(13) 3_657 3_657 ?
O2 Cs2 O7 107.79(12) 3_757 3_657 ?
O12 Cs2 O7 129.04(14) . 3_657 ?
O8 Cs2 O7 115.37(12) 4_566 3_657 ?
O5 Cs2 O7 138.46(12) . 3_657 ?
O7 Cs2 O7 96.10(11) 1_565 3_657 ?
O13 Cs2 O4 126.76(13) 3_657 1_565 ?
O2 Cs2 O4 111.82(13) 3_757 1_565 ?
O12 Cs2 O4 94.82(12) . 1_565 ?
O8 Cs2 O4 55.78(12) 4_566 1_565 ?
O5 Cs2 O4 132.13(12) . 1_565 ?
O7 Cs2 O4 42.89(12) 1_565 1_565 ?
O7 Cs2 O4 82.49(11) 3_657 1_565 ?
O13 Cs2 O4 79.30(13) 3_657 3_657 ?
O2 Cs2 O4 134.37(12) 3_757 3_657 ?
O12 Cs2 O4 89.17(14) . 3_657 ?
O8 Cs2 O4 151.42(11) 4_566 3_657 ?
O5 Cs2 O4 102.29(12) . 3_657 ?
O7 Cs2 O4 81.97(12) 1_565 3_657 ?
O7 Cs2 O4 41.93(12) 3_657 3_657 ?
O4 Cs2 O4 98.40(11) 1_565 3_657 ?
O13 Cs2 Zn2 30.41(10) 3_657 . ?
O2 Cs2 Zn2 30.91(8) 3_757 . ?
O12 Cs2 Zn2 147.12(10) . . ?
O8 Cs2 Zn2 75.12(9) 4_566 . ?
O5 Cs2 Zn2 104.15(9) . . ?
O7 Cs2 Zn2 152.93(9) 1_565 . ?
O7 Cs2 Zn2 76.95(9) 3_657 . ?
O4 Cs2 Zn2 110.04(8) 1_565 . ?
O4 Cs2 Zn2 107.37(8) 3_657 . ?
O13 Cs2 O5 40.60(12) 3_657 3_657 ?
O2 Cs2 O5 95.16(12) 3_757 3_657 ?
O12 Cs2 O5 113.97(13) . 3_657 ?
O8 Cs2 O5 141.82(12) 4_566 3_657 ?
O5 Cs2 O5 99.17(11) . 3_657 ?
O7 Cs2 O5 120.94(12) 1_565 3_657 ?
O7 Cs2 O5 41.09(11) 3_657 3_657 ?
O4 Cs2 O5 123.18(11) 1_565 3_657 ?
O4 Cs2 O5 39.23(11) 3_657 3_657 ?
Zn2 Cs2 O5 70.33(8) . 3_657 ?
O13 Cs2 P3 115.26(11) 3_657 . ?
O2 Cs2 P3 107.39(9) 3_757 . ?
O12 Cs2 P3 22.80(9) . . ?
O8 Cs2 P3 115.50(9) 4_566 . ?
O5 Cs2 P3 25.06(9) . . ?
O7 Cs2 P3 77.19(9) 1_565 . ?
O7 Cs2 P3 127.70(9) 3_657 . ?
O4 Cs2 P3 117.62(8) 1_565 . ?
O4 Cs2 P3 86.05(8) 3_657 . ?
Zn2 Cs2 P3 127.82(4) . . ?
O5 Cs2 P3 98.56(8) 3_657 . ?
O14 Zn1 O4 104.8(3) . 4 ?
O14 Zn1 O3 112.0(2) . 2_746 ?
O4 Zn1 O3 121.8(2) 4 2_746 ?
O14 Zn1 O8 101.8(2) . . ?
O4 Zn1 O8 107.2(2) 4 . ?
O3 Zn1 O8 107.3(2) 2_746 . ?
O14 Zn1 Cs1 73.7(2) . . ?
O4 Zn1 Cs1 172.65(15) 4 . ?
O3 Zn1 Cs1 64.82(14) 2_746 . ?
O8 Zn1 Cs1 66.50(17) . . ?
O14 Zn1 Cs2 78.53(19) . 4_565 ?
O4 Zn1 Cs2 62.83(15) 4 4_565 ?
O3 Zn1 Cs2 164.64(14) 2_746 4_565 ?
O8 Zn1 Cs2 58.42(16) . 4_565 ?
Cs1 Zn1 Cs2 109.91(3) . 4_565 ?
O13 Zn2 O7 113.2(2) 3_657 4_556 ?
O13 Zn2 O2 97.9(2) 3_657 3_757 ?
O7 Zn2 O2 120.1(2) 4_556 3_757 ?
O13 Zn2 O12 115.1(2) 3_657 4_566 ?
O7 Zn2 O12 103.4(2) 4_556 4_566 ?
O2 Zn2 O12 107.6(2) 3_757 4_566 ?
O13 Zn2 Cs2 55.60(15) 3_657 . ?
O7 Zn2 Cs2 163.95(16) 4_556 . ?
O2 Zn2 Cs2 56.27(15) 3_757 . ?
O12 Zn2 Cs2 92.29(16) 4_566 . ?
O13 Zn2 Cs2 121.78(16) 3_657 4_566 ?
O7 Zn2 Cs2 55.09(15) 4_556 4_566 ?
O2 Zn2 Cs2 139.20(16) 3_757 4_566 ?
O12 Zn2 Cs2 49.60(16) 4_566 4_566 ?
Cs2 Zn2 Cs2 139.27(3) . 4_566 ?
O11 Zn3 O9 115.2(2) . 3_756 ?
O11 Zn3 O10 106.0(2) . 2_756 ?
O9 Zn3 O10 114.0(2) 3_756 2_756 ?
O11 Zn3 O1 104.1(2) . . ?
O9 Zn3 O1 107.9(2) 3_756 . ?
O10 Zn3 O1 109.1(2) 2_756 . ?
O11 Zn3 Cs1 119.11(16) . 2_746 ?
O9 Zn3 Cs1 53.72(14) 3_756 2_746 ?
O10 Zn3 Cs1 134.24(16) 2_756 2_746 ?
O1 Zn3 Cs1 54.56(13) . 2_746 ?
O11 Zn3 Cs1 56.82(16) . 2_756 ?
O9 Zn3 Cs1 153.15(15) 3_756 2_756 ?
O10 Zn3 Cs1 54.03(14) 2_756 2_756 ?
O1 Zn3 Cs1 98.96(13) . 2_756 ?
Cs1 Zn3 Cs1 152.92(3) 2_746 2_756 ?
O11 Zn3 Cs1 52.33(16) . . ?
O9 Zn3 Cs1 118.02(16) 3_756 . ?
O10 Zn3 Cs1 127.92(15) 2_756 . ?
O1 Zn3 Cs1 52.73(14) . . ?
Cs1 Zn3 Cs1 79.511(18) 2_746 . ?
Cs1 Zn3 Cs1 78.969(17) 2_756 . ?
O8 P1 O11 112.9(3) . . ?
O8 P1 O9 114.1(3) . . ?
O11 P1 O9 113.7(3) . . ?
O8 P1 O6 106.9(3) . . ?
O11 P1 O6 105.5(3) . . ?
O9 P1 O6 102.5(3) . . ?
O8 P1 Cs1 60.4(2) . . ?
O11 P1 Cs1 57.4(2) . . ?
O9 P1 Cs1 157.8(2) . . ?
O6 P1 Cs1 99.61(18) . . ?
O8 P1 Cs1 135.6(2) . 2_756 ?
O11 P1 Cs1 49.0(2) . 2_756 ?
O9 P1 Cs1 110.1(2) . 2_756 ?
O6 P1 Cs1 58.19(18) . 2_756 ?
Cs1 P1 Cs1 80.03(4) . 2_756 ?
O8 P1 Cs2 48.3(2) . 4_565 ?
O11 P1 Cs2 158.7(2) . 4_565 ?
O9 P1 Cs2 86.1(2) . 4_565 ?
O6 P1 Cs2 76.03(18) . 4_565 ?
Cs1 P1 Cs2 101.33(4) . 4_565 ?
Cs1 P1 Cs2 133.46(5) 2_756 4_565 ?
O8 P1 Cs1 127.2(2) . 4_565 ?
O11 P1 Cs1 118.7(2) . 4_565 ?
O9 P1 Cs1 32.82(18) . 4_565 ?
O6 P1 Cs1 69.89(17) . 4_565 ?
Cs1 P1 Cs1 168.03(5) . 4_565 ?
Cs1 P1 Cs1 89.29(4) 2_756 4_565 ?
Cs2 P1 Cs1 82.07(4) 4_565 4_565 ?
O2 P2 O1 114.6(3) . . ?
O2 P2 O3 112.0(3) . . ?
O1 P2 O3 112.6(3) . . ?
O2 P2 O6 106.7(3) . 2_746 ?
O1 P2 O6 106.4(3) . 2_746 ?
O3 P2 O6 103.6(2) . 2_746 ?
O2 P2 Cs1 172.2(2) . . ?
O1 P2 Cs1 64.13(19) . . ?
O3 P2 Cs1 74.87(19) . . ?
O6 P2 Cs1 67.31(18) 2_746 . ?
O2 P2 Cs2 35.98(19) . 3_757 ?
O1 P2 Cs2 124.88(19) . 3_757 ?
O3 P2 Cs2 121.7(2) . 3_757 ?
O6 P2 Cs2 70.71(18) 2_746 3_757 ?
Cs1 P2 Cs2 137.60(5) . 3_757 ?
O2 P2 Cs1 96.0(2) . 2_746 ?
O1 P2 Cs1 33.22(18) . 2_746 ?
O3 P2 Cs1 145.0(2) . 2_746 ?
O6 P2 Cs1 87.04(17) 2_746 2_746 ?
Cs1 P2 Cs1 79.00(4) . 2_746 ?
Cs2 P2 Cs1 93.35(4) 3_757 2_746 ?
O14 P3 O13 113.5(4) . . ?
O14 P3 O12 114.8(3) . . ?
O13 P3 O12 113.4(3) . . ?
O14 P3 O5 108.3(3) . . ?
O13 P3 O5 104.6(3) . . ?
O12 P3 O5 100.6(3) . . ?
O14 P3 Cs2 157.5(3) . . ?
O13 P3 Cs2 88.8(2) . . ?
O12 P3 Cs2 54.3(2) . . ?
O5 P3 Cs2 60.33(17) . . ?
O14 P3 Cs1 68.1(3) . . ?
O13 P3 Cs1 168.7(2) . . ?
O12 P3 Cs1 74.2(2) . . ?
O5 P3 Cs1 64.99(19) . . ?
Cs2 P3 Cs1 89.46(4) . . ?
O14 P3 Cs2 124.6(2) . 3_657 ?
O13 P3 Cs2 38.9(2) . 3_657 ?
O12 P3 Cs2 120.4(2) . 3_657 ?
O5 P3 Cs2 65.68(19) . 3_657 ?
Cs2 P3 Cs2 70.79(4) . 3_657 ?
Cs1 P3 Cs2 130.37(5) . 3_657 ?
O10 P4 O4 113.9(3) . . ?
O10 P4 O7 115.4(3) . . ?
O4 P4 O7 109.7(3) . . ?
O10 P4 O5 104.8(3) . . ?
O4 P4 O5 103.6(3) . . ?
O7 P4 O5 108.6(3) . . ?
O10 P4 Cs2 178.5(2) . 3_657 ?
O4 P4 Cs2 66.8(2) . 3_657 ?
O7 P4 Cs2 63.18(19) . 3_657 ?
O5 P4 Cs2 76.22(19) . 3_657 ?
O10 P4 Cs2 107.0(2) . 1_545 ?
O4 P4 Cs2 61.0(2) . 1_545 ?
O7 P4 Cs2 58.74(19) . 1_545 ?
O5 P4 Cs2 148.1(2) . 1_545 ?
Cs2 P4 Cs2 71.98(4) 3_657 1_545 ?
O10 P4 Cs1 43.27(19) . . ?
O4 P4 Cs1 123.1(2) . . ?
O7 P4 Cs1 127.1(2) . . ?
O5 P4 Cs1 61.58(19) . . ?
Cs2 P4 Cs1 137.75(5) 3_657 . ?
Cs2 P4 Cs1 150.27(5) 1_545 . ?
P2 O1 Zn3 128.1(3) . . ?
P2 O1 Cs1 131.3(3) . 2_746 ?
Zn3 O1 Cs1 94.57(16) . 2_746 ?
P2 O1 Cs1 91.9(2) . . ?
Zn3 O1 Cs1 99.66(18) . . ?
Cs1 O1 Cs1 104.06(13) 2_746 . ?
P2 O2 Zn2 134.2(3) . 3_757 ?
P2 O2 Cs2 127.7(2) . 3_757 ?
Zn2 O2 Cs2 92.82(18) 3_757 3_757 ?
P2 O3 Zn1 118.3(3) . 2_756 ?
P2 O3 Cs1 130.6(2) . 2_756 ?
Zn1 O3 Cs1 83.88(14) 2_756 2_756 ?
P2 O3 Cs1 81.45(19) . . ?
Zn1 O3 Cs1 156.1(2) 2_756 . ?
Cs1 O3 Cs1 93.17(12) 2_756 . ?
P4 O4 Zn1 130.4(3) . 4_556 ?
P4 O4 Cs2 96.2(2) . 1_545 ?
Zn1 O4 Cs2 87.05(16) 4_556 1_545 ?
P4 O4 Cs2 89.9(2) . 3_657 ?
Zn1 O4 Cs2 139.2(2) 4_556 3_657 ?
Cs2 O4 Cs2 81.60(11) 1_545 3_657 ?
P4 O5 P3 131.2(3) . . ?
P4 O5 Cs2 129.9(3) . . ?
P3 O5 Cs2 94.61(19) . . ?
P4 O5 Cs1 95.1(2) . . ?
P3 O5 Cs1 90.9(2) . . ?
Cs2 O5 Cs1 104.57(13) . . ?
P4 O5 Cs2 79.23(19) . 3_657 ?
P3 O5 Cs2 91.3(2) . 3_657 ?
Cs2 O5 Cs2 80.83(11) . 3_657 ?
Cs1 O5 Cs2 173.97(14) . 3_657 ?
P1 O6 P2 128.7(3) . 2_756 ?
P1 O6 Cs1 98.3(2) . 2_756 ?
P2 O6 Cs1 87.0(2) 2_756 2_756 ?
P4 O7 Zn2 138.8(3) . 4 ?
P4 O7 Cs2 98.5(2) . 1_545 ?
Zn2 O7 Cs2 96.96(17) 4 1_545 ?
P4 O7 Cs2 93.4(2) . 3_657 ?
Zn2 O7 Cs2 126.1(2) 4 3_657 ?
Cs2 O7 Cs2 83.90(11) 1_545 3_657 ?
P1 O8 Zn1 146.6(3) . . ?
P1 O8 Cs2 111.7(3) . 4_565 ?
Zn1 O8 Cs2 90.83(18) . 4_565 ?
P1 O8 Cs1 97.4(3) . . ?
Zn1 O8 Cs1 81.95(17) . . ?
Cs2 O8 Cs1 134.30(15) 4_565 . ?
P1 O9 Zn3 131.9(3) . 3_756 ?
P1 O9 Cs1 131.7(2) . 4_565 ?
Zn3 O9 Cs1 96.14(18) 3_756 4_565 ?
P4 O10 Zn3 144.6(3) . 2_746 ?
P4 O10 Cs1 117.5(2) . . ?
Zn3 O10 Cs1 96.12(18) 2_746 . ?
P1 O11 Zn3 144.0(3) . . ?
P1 O11 Cs1 110.3(2) . 2_756 ?
Zn3 O11 Cs1 93.45(19) . 2_756 ?
P1 O11 Cs1 100.3(2) . . ?
Zn3 O11 Cs1 100.8(2) . . ?
Cs1 O11 Cs1 101.57(14) 2_756 . ?
P3 O12 Zn2 143.8(4) . 4_565 ?
P3 O12 Cs2 102.9(3) . . ?
Zn2 O12 Cs2 102.6(2) 4_565 . ?
P3 O13 Zn2 139.7(3) . 3_657 ?
P3 O13 Cs2 123.4(3) . 3_657 ?
Zn2 O13 Cs2 93.99(18) 3_657 3_657 ?
P3 O14 Zn1 162.2(4) . . ?
P3 O14 Cs1 89.9(3) . . ?
Zn1 O14 Cs1 76.1(2) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.927
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.249
