#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:23:35 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290203 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/50/7715034.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7715034
loop_
_publ_author_name
'Hu, Mei'
'Wang, Jialong'
'Tuerhong, Nuerbiye'
'Zhang, Zhiyuan'
'Jing, Qun'
'Chen, Zhaohui'
'Yang, Yonglei'
'Lee, Ming-Hsien'
_publ_section_title
;
 Novel antimony phosphates with enlarged birefringence induced by lone
 pair cations.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3377
_journal_page_last               3385
_journal_paper_doi               10.1039/d3dt03833e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'Cs2 O13 P3 Sb3'
_chemical_formula_sum            'Cs2 O13 P3 Sb3'
_chemical_formula_weight         931.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-02-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-09-20 deposited with the CCDC.	2024-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                98.7480(10)
_cell_angle_beta                 104.7060(10)
_cell_angle_gamma                109.2790(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2896(2)
_cell_length_b                   9.6583(3)
_cell_length_c                   11.5880(3)
_cell_measurement_reflns_used    9511
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.31
_cell_volume                     719.58(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      302.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16977
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         1.881
_exptl_absorpt_coefficient_mu    10.971
_exptl_absorpt_correction_T_max  0.3525
_exptl_absorpt_correction_T_min  0.2531
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0908 before and 0.0638 after correction.
The Ratio of minimum to maximum transmission is 0.7180.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    4.301
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             824
_refine_diff_density_max         1.191
_refine_diff_density_min         -1.858
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0123P)²+1.7468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0522
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2919
_reflns_number_total             3290
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03833e2.cif
_cod_data_source_block           222
_cod_depositor_comments
'Adding full bibliography for 7715034--7715035.cif.'
_cod_database_code               7715034
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.87462(5) 0.12705(3) 0.63082(3) 0.01487(8) Uani 1 1 d . . . . .
Sb2 Sb 0.99313(5) 0.73650(3) 0.95686(3) 0.01511(8) Uani 1 1 d . . . . .
Sb3 Sb 0.57446(5) 0.40463(3) 0.81160(3) 0.01544(8) Uani 1 1 d . . . . .
Cs1 Cs 0.86967(5) 0.62520(4) 0.58059(3) 0.02475(8) Uani 1 1 d . . . . .
Cs2 Cs 0.48553(5) -0.13167(4) 0.79318(3) 0.02861(9) Uani 1 1 d . . . . .
P1 P 1.11120(18) 0.04912(13) 0.85341(11) 0.0135(2) Uani 1 1 d . . . . .
P2 P 0.16948(18) 0.47013(13) 0.83344(11) 0.0131(2) Uani 1 1 d . . . . .
P3 P 0.52134(19) 0.21574(13) 0.54039(11) 0.0158(2) Uani 1 1 d . . . . .
O1 O 1.1686(5) 0.1321(4) 0.9898(3) 0.0187(7) Uani 1 1 d . . . . .
O2 O 0.5122(5) 0.3537(4) 0.6243(3) 0.0192(7) Uani 1 1 d . . . . .
O3 O 0.7501(5) 0.6113(4) 0.8164(3) 0.0171(7) Uani 1 1 d . . . . .
O4 O 0.3348(6) 0.4654(4) 0.7712(4) 0.0312(9) Uani 1 1 d . . . . .
O5 O 0.8997(5) 0.0571(4) 0.7853(3) 0.0179(7) Uani 1 1 d . . . . .
O6 O 0.1558(5) 0.6231(4) 0.8380(3) 0.0213(7) Uani 1 1 d . . . . .
O7 O 0.5956(5) 0.1201(3) 0.6266(3) 0.0163(7) Uani 1 1 d . . . . .
O8 O 1.2605(6) 0.1143(4) 0.7898(4) 0.0263(8) Uani 1 1 d . . . . .
O9 O 0.6786(6) 0.2691(4) 0.4781(3) 0.0257(8) Uani 1 1 d . . . . .
O10 O 1.0710(6) -0.1199(4) 0.8443(3) 0.0220(7) Uani 1 1 d . . . . .
O11 O 0.3034(5) 0.1213(4) 0.4539(3) 0.0256(8) Uani 1 1 d . . . . .
O12 O -0.0371(5) 0.3464(4) 0.7497(4) 0.0270(8) Uani 1 1 d . . . . .
O13 O 0.2290(6) 0.4400(4) 0.9593(3) 0.0299(9) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Cs1 Sb1 Cs2 166.716(11) 2_766 . ?
P3 Sb1 Cs1 85.61(3) . 2_766 ?
P3 Sb1 Cs2 82.08(3) . . ?
O5 Sb1 Cs1 150.58(9) . 2_766 ?
O5 Sb1 Cs2 42.33(9) . . ?
O5 Sb1 P3 116.84(10) . . ?
O5 Sb1 O7 88.93(13) . . ?
O5 Sb1 O11 81.35(14) . 2_656 ?
O5 Sb1 O12 84.95(14) . 1_655 ?
O7 Sb1 Cs1 115.09(9) . 2_766 ?
O7 Sb1 Cs2 52.72(9) . . ?
O7 Sb1 P3 29.48(9) . . ?
O7 Sb1 O11 81.54(13) . 2_656 ?
O7 Sb1 O12 81.01(13) . 1_655 ?
O11 Sb1 Cs1 117.23(10) 2_656 2_766 ?
O11 Sb1 Cs2 59.32(10) 2_656 . ?
O11 Sb1 P3 95.18(9) 2_656 . ?
O12 Sb1 Cs1 82.56(11) 1_655 2_766 ?
O12 Sb1 Cs2 99.14(11) 1_655 . ?
O12 Sb1 P3 75.73(10) 1_655 . ?
O12 Sb1 O11 157.95(15) 1_655 2_656 ?
Cs1 Sb2 Cs2 72.890(8) . 1_565 ?
Cs1 Sb2 Cs2 123.248(10) . 2_767 ?
Cs1 Sb2 Cs2 58.644(8) . 1_665 ?
Cs2 Sb2 Cs2 110.101(8) 2_767 1_565 ?
Cs2 Sb2 Cs2 69.700(9) 2_767 1_665 ?
Cs2 Sb2 Cs2 112.417(10) 1_565 1_665 ?
O1 Sb2 Cs1 111.92(9) 2_767 . ?
O1 Sb2 Cs2 81.27(9) 2_767 2_767 ?
O1 Sb2 Cs2 127.57(10) 2_767 1_665 ?
O1 Sb2 Cs2 40.08(9) 2_767 1_565 ?
O1 Sb2 O6 160.60(13) 2_767 1_655 ?
O1 Sb2 O13 80.23(14) 2_767 2_667 ?
O3 Sb2 Cs1 45.47(10) . . ?
O3 Sb2 Cs2 54.38(9) . 1_565 ?
O3 Sb2 Cs2 160.66(9) . 2_767 ?
O3 Sb2 Cs2 103.81(10) . 1_665 ?
O3 Sb2 O1 89.45(13) . 2_767 ?
O3 Sb2 O6 82.03(13) . 1_655 ?
O3 Sb2 O10 86.73(14) . 1_565 ?
O3 Sb2 O13 74.98(13) . 2_667 ?
O6 Sb2 Cs1 50.53(9) 1_655 . ?
O6 Sb2 Cs2 40.00(8) 1_655 1_665 ?
O6 Sb2 Cs2 101.34(9) 1_655 2_767 ?
O6 Sb2 Cs2 123.42(9) 1_655 1_565 ?
O6 Sb2 O13 113.89(12) 1_655 2_667 ?
O10 Sb2 Cs1 51.55(9) 1_565 . ?
O10 Sb2 Cs2 68.87(10) 1_565 1_565 ?
O10 Sb2 Cs2 75.93(10) 1_565 2_767 ?
O10 Sb2 Cs2 44.71(10) 1_565 1_665 ?
O10 Sb2 O1 87.03(13) 1_565 2_767 ?
O10 Sb2 O6 75.16(12) 1_565 1_655 ?
O10 Sb2 O13 157.68(14) 1_565 2_667 ?
O13 Sb2 Cs1 117.09(9) 2_667 . ?
O13 Sb2 Cs2 89.84(9) 2_667 1_565 ?
O13 Sb2 Cs2 119.54(9) 2_667 2_767 ?
O13 Sb2 Cs2 152.15(10) 2_667 1_665 ?
O2 Sb3 Cs1 47.72(10) . . ?
O3 Sb3 Cs1 42.22(10) . . ?
O3 Sb3 O2 87.17(13) . . ?
O3 Sb3 O4 88.14(15) . . ?
O4 Sb3 Cs1 96.70(11) . . ?
O4 Sb3 O2 83.42(15) . . ?
P3 Cs1 P2 73.10(2) . 1_655 ?
P3 Cs1 P2 153.04(3) 2_666 1_655 ?
P3 Cs1 P3 100.50(2) 2_666 . ?
O2 Cs1 P2 75.34(6) . 1_655 ?
O2 Cs1 P2 159.20(6) 2_666 1_655 ?
O2 Cs1 P3 23.78(6) . . ?
O2 Cs1 P3 88.56(6) . 2_666 ?
O2 Cs1 P3 87.09(6) 2_666 . ?
O2 Cs1 P3 24.49(6) 2_666 2_666 ?
O2 Cs1 O2 83.98(9) . 2_666 ?
O2 Cs1 O9 115.42(9) 2_666 2_766 ?
O2 Cs1 O9 146.02(8) . 2_766 ?
O2 Cs1 O10 117.15(8) 2_666 1_565 ?
O2 Cs1 O10 103.62(8) . 1_565 ?
O2 Cs1 O12 137.32(8) 2_666 1_655 ?
O2 Cs1 O12 55.69(8) . 1_655 ?
O3 Cs1 P2 61.87(6) . 1_655 ?
O3 Cs1 P3 72.58(6) . . ?
O3 Cs1 P3 91.17(6) . 2_666 ?
O3 Cs1 O2 51.88(8) . . ?
O3 Cs1 O2 106.69(9) . 2_666 ?
O3 Cs1 O6 54.44(9) . 1_655 ?
O3 Cs1 O9 93.04(9) . . ?
O3 Cs1 O9 134.38(9) . 2_766 ?
O3 Cs1 O10 51.74(9) . 1_565 ?
O3 Cs1 O11 89.47(9) . 2_666 ?
O3 Cs1 O12 61.15(8) . 1_655 ?
O6 Cs1 P2 20.70(6) 1_655 1_655 ?
O6 Cs1 P3 89.71(6) 1_655 . ?
O6 Cs1 P3 139.41(6) 1_655 2_666 ?
O6 Cs1 O2 160.80(9) 1_655 2_666 ?
O6 Cs1 O2 85.48(8) 1_655 . ?
O6 Cs1 O9 81.79(9) 1_655 2_766 ?
O6 Cs1 O10 50.42(8) 1_655 1_565 ?
O6 Cs1 O12 41.29(8) 1_655 1_655 ?
O9 Cs1 P2 74.39(7) . 1_655 ?
O9 Cs1 P2 81.97(6) 2_766 1_655 ?
O9 Cs1 P3 120.98(6) 2_766 2_666 ?
O9 Cs1 P3 22.40(7) . . ?
O9 Cs1 P3 109.80(7) . 2_666 ?
O9 Cs1 P3 124.52(6) 2_766 . ?
O9 Cs1 O2 46.18(9) . . ?
O9 Cs1 O2 89.75(9) . 2_666 ?
O9 Cs1 O6 94.46(9) . 1_655 ?
O9 Cs1 O9 103.54(8) . 2_766 ?
O9 Cs1 O10 139.27(9) . 1_565 ?
O9 Cs1 O12 95.72(8) 2_766 1_655 ?
O9 Cs1 O12 53.38(8) . 1_655 ?
O10 Cs1 P2 70.93(6) 1_565 1_655 ?
O10 Cs1 P3 92.68(6) 1_565 2_666 ?
O10 Cs1 P3 122.97(6) 1_565 . ?
O10 Cs1 O9 92.19(9) 1_565 2_766 ?
O10 Cs1 O12 88.24(8) 1_565 1_655 ?
O11 Cs1 P2 143.31(7) 2_666 1_655 ?
O11 Cs1 P3 23.56(7) 2_666 2_666 ?
O11 Cs1 P3 122.18(7) 2_666 . ?
O11 Cs1 O2 45.51(8) 2_666 2_666 ?
O11 Cs1 O2 105.85(9) 2_666 . ?
O11 Cs1 O6 123.53(9) 2_666 1_655 ?
O11 Cs1 O9 133.36(9) 2_666 . ?
O11 Cs1 O9 107.47(9) 2_666 2_766 ?
O11 Cs1 O10 73.30(9) 2_666 1_565 ?
O11 Cs1 O12 150.56(10) 2_666 1_655 ?
O12 Cs1 P2 22.67(5) 1_655 1_655 ?
O12 Cs1 P3 143.19(6) 1_655 2_666 ?
O12 Cs1 P3 50.47(5) 1_655 . ?
P3 Cs2 P1 115.25(3) 2_656 1_455 ?
O1 Cs2 P1 120.32(6) 2_757 1_455 ?
O1 Cs2 P3 122.80(7) 2_757 2_656 ?
O1 Cs2 O3 49.89(8) 2_757 1_545 ?
O1 Cs2 O4 78.66(9) 2_757 1_545 ?
O1 Cs2 O7 119.49(9) 2_757 . ?
O1 Cs2 O8 126.61(9) 2_757 1_455 ?
O1 Cs2 O10 118.11(9) 2_757 1_455 ?
O1 Cs2 O11 103.61(9) 2_757 2_656 ?
O3 Cs2 P1 156.57(6) 1_545 1_455 ?
O3 Cs2 P3 82.38(5) 1_545 2_656 ?
O3 Cs2 O4 44.70(8) 1_545 1_545 ?
O4 Cs2 P1 117.15(6) 1_545 1_455 ?
O4 Cs2 P3 88.17(7) 1_545 2_656 ?
O5 Cs2 P1 121.32(7) . 1_455 ?
O5 Cs2 P3 71.74(7) . 2_656 ?
O5 Cs2 O1 69.08(9) . 2_757 ?
O5 Cs2 O3 77.66(8) . 1_545 ?
O5 Cs2 O4 121.34(8) . 1_545 ?
O5 Cs2 O7 51.95(8) . . ?
O5 Cs2 O8 101.43(9) . 1_455 ?
O5 Cs2 O10 144.45(9) . 1_455 ?
O5 Cs2 O11 48.67(8) . 2_656 ?
O6 Cs2 P1 75.13(6) 1_545 1_455 ?
O6 Cs2 P3 112.36(7) 1_545 2_656 ?
O6 Cs2 O1 94.18(10) 1_545 2_757 ?
O6 Cs2 O3 84.02(8) 1_545 1_545 ?
O6 Cs2 O4 42.47(8) 1_545 1_545 ?
O6 Cs2 O5 160.59(9) 1_545 . ?
O6 Cs2 O7 146.21(9) 1_545 . ?
O6 Cs2 O8 96.47(9) 1_545 1_455 ?
O6 Cs2 O10 51.93(8) 1_545 1_455 ?
O6 Cs2 O11 131.89(9) 1_545 2_656 ?
O7 Cs2 P1 84.59(6) . 1_455 ?
O7 Cs2 P3 53.12(6) . 2_656 ?
O7 Cs2 O3 118.84(8) . 1_545 ?
O7 Cs2 O4 141.29(9) . 1_545 ?
O7 Cs2 O11 47.00(8) . 2_656 ?
O8 Cs2 P1 22.54(6) 1_455 1_455 ?
O8 Cs2 P3 100.59(7) 1_455 2_656 ?
O8 Cs2 O3 176.50(9) 1_455 1_545 ?
O8 Cs2 O4 136.79(9) 1_455 1_545 ?
O8 Cs2 O7 62.29(8) 1_455 . ?
O8 Cs2 O11 107.07(8) 1_455 2_656 ?
O9 Cs2 P1 103.90(7) 2_656 1_455 ?
O9 Cs2 P3 21.27(7) 2_656 2_656 ?
O9 Cs2 O1 135.52(9) 2_656 2_757 ?
O9 Cs2 O3 87.36(9) 2_656 1_545 ?
O9 Cs2 O4 77.17(9) 2_656 1_545 ?
O9 Cs2 O5 93.00(10) 2_656 . ?
O9 Cs2 O6 92.51(10) 2_656 1_545 ?
O9 Cs2 O7 66.19(9) 2_656 . ?
O9 Cs2 O8 96.07(10) 2_656 1_455 ?
O9 Cs2 O10 100.30(10) 2_656 1_455 ?
O9 Cs2 O11 44.66(9) 2_656 2_656 ?
O10 Cs2 P1 23.32(6) 1_455 1_455 ?
O10 Cs2 P3 118.15(7) 1_455 2_656 ?
O10 Cs2 O3 135.29(8) 1_455 1_545 ?
O10 Cs2 O4 93.84(8) 1_455 1_545 ?
O10 Cs2 O7 104.24(8) 1_455 . ?
O10 Cs2 O8 44.76(8) 1_455 1_455 ?
O10 Cs2 O11 138.14(8) 1_455 2_656 ?
O11 Cs2 P1 127.34(6) 2_656 1_455 ?
O11 Cs2 P3 23.50(6) 2_656 2_656 ?
O11 Cs2 O3 74.93(7) 2_656 1_545 ?
O11 Cs2 O4 97.64(8) 2_656 1_545 ?
Cs2 P1 Cs2 132.22(3) 1_655 . ?
Cs2 P1 Cs2 118.88(3) . 2_757 ?
Cs2 P1 Cs2 76.99(2) 1_655 2_757 ?
O1 P1 Cs2 113.49(13) . 1_655 ?
O1 P1 Cs2 36.73(12) . 2_757 ?
O1 P1 Cs2 94.99(14) . . ?
O1 P1 O5 105.63(18) . . ?
O1 P1 O10 108.67(19) . . ?
O5 P1 Cs2 140.62(14) . 1_655 ?
O5 P1 Cs2 35.78(13) . . ?
O5 P1 Cs2 141.33(14) . 2_757 ?
O8 P1 Cs2 100.20(16) . 2_757 ?
O8 P1 Cs2 140.63(16) . . ?
O8 P1 Cs2 58.12(14) . 1_655 ?
O8 P1 O1 115.8(2) . . ?
O8 P1 O5 108.4(2) . . ?
O8 P1 O10 110.9(2) . . ?
O10 P1 Cs2 56.72(14) . 1_655 ?
O10 P1 Cs2 78.62(14) . . ?
O10 P1 Cs2 85.74(14) . 2_757 ?
O10 P1 O5 106.9(2) . . ?
Cs2 P2 Cs1 63.516(19) 1_565 1_455 ?
O4 P2 Cs1 95.33(15) . 1_455 ?
O4 P2 Cs2 66.84(15) . 1_565 ?
O6 P2 Cs1 48.28(14) . 1_455 ?
O6 P2 Cs2 41.36(14) . 1_565 ?
O6 P2 O4 107.0(2) . . ?
O6 P2 O12 108.9(2) . . ?
O6 P2 O13 113.6(2) . . ?
O12 P2 Cs1 68.30(14) . 1_455 ?
O12 P2 Cs2 130.35(16) . 1_565 ?
O12 P2 O4 107.6(2) . . ?
O13 P2 Cs1 153.92(17) . 1_455 ?
O13 P2 Cs2 118.02(16) . 1_565 ?
O13 P2 O4 109.3(2) . . ?
O13 P2 O12 110.4(2) . . ?
Sb1 P3 Cs1 92.81(3) . . ?
Sb1 P3 Cs1 171.89(4) . 2_666 ?
Sb1 P3 Cs2 93.25(3) . 2_656 ?
Cs1 P3 Cs1 79.50(2) 2_666 . ?
Cs1 P3 Cs2 88.08(3) . 2_656 ?
Cs1 P3 Cs2 83.99(3) 2_666 2_656 ?
O2 P3 Sb1 117.70(13) . . ?
O2 P3 Cs1 57.05(14) . . ?
O2 P3 Cs1 60.12(13) . 2_666 ?
O2 P3 Cs2 132.18(14) . 2_656 ?
O2 P3 O7 107.49(18) . . ?
O7 P3 Sb1 38.69(12) . . ?
O7 P3 Cs1 119.88(13) . . ?
O7 P3 Cs1 148.55(13) . 2_666 ?
O7 P3 Cs2 118.71(13) . 2_656 ?
O9 P3 Sb1 68.49(14) . . ?
O9 P3 Cs1 104.44(15) . 2_666 ?
O9 P3 Cs1 53.31(14) . . ?
O9 P3 Cs2 46.07(15) . 2_656 ?
O9 P3 O2 110.3(2) . . ?
O9 P3 O7 107.0(2) . . ?
O9 P3 O11 115.3(2) . . ?
O11 P3 Sb1 130.60(14) . . ?
O11 P3 Cs1 130.51(14) . . ?
O11 P3 Cs1 55.40(13) . 2_666 ?
O11 P3 Cs2 69.61(16) . 2_656 ?
O11 P3 O2 107.0(2) . . ?
O11 P3 O7 109.55(19) . . ?
Sb2 O1 Cs2 113.57(12) 2_767 2_757 ?
P1 O1 Sb2 120.58(18) . 2_767 ?
P1 O1 Cs2 125.84(17) . 2_757 ?
Sb3 O2 Cs1 126.66(14) . 2_666 ?
Sb3 O2 Cs1 104.40(12) . . ?
Cs1 O2 Cs1 96.02(9) . 2_666 ?
P3 O2 Sb3 127.97(19) . . ?
P3 O2 Cs1 95.39(14) . 2_666 ?
P3 O2 Cs1 99.16(16) . . ?
Sb2 O3 Sb3 122.16(16) . . ?
Sb2 O3 Cs1 107.81(13) . . ?
Sb2 O3 Cs2 99.70(11) . 1_565 ?
Sb3 O3 Cs1 112.37(13) . . ?
Sb3 O3 Cs2 113.81(13) . 1_565 ?
Cs1 O3 Cs2 97.67(8) . 1_565 ?
Sb3 O4 Cs2 112.62(15) . 1_565 ?
P2 O4 Sb3 134.2(2) . . ?
P2 O4 Cs2 89.82(15) . 1_565 ?
Sb1 O5 Cs2 111.08(12) . . ?
P1 O5 Sb1 117.68(19) . . ?
P1 O5 Cs2 126.34(17) . . ?
Sb2 O6 Cs1 93.98(10) 1_455 1_455 ?
Sb2 O6 Cs2 108.96(11) 1_455 1_565 ?
Cs2 O6 Cs1 85.06(9) 1_565 1_455 ?
P2 O6 Sb2 126.7(2) . 1_455 ?
P2 O6 Cs1 111.02(18) . 1_455 ?
P2 O6 Cs2 119.13(18) . 1_565 ?
Sb1 O7 Cs2 98.90(11) . . ?
P3 O7 Sb1 111.83(18) . . ?
P3 O7 Cs2 148.76(17) . . ?
P1 O8 Cs2 99.34(16) . 1_655 ?
Cs1 O9 Cs1 76.46(8) . 2_766 ?
Cs2 O9 Cs1 81.67(9) 2_656 2_766 ?
Cs2 O9 Cs1 119.67(11) 2_656 . ?
P3 O9 Cs1 161.5(2) . 2_766 ?
P3 O9 Cs1 104.29(17) . . ?
P3 O9 Cs2 112.66(19) . 2_656 ?
Sb2 O10 Cs1 98.32(11) 1_545 1_545 ?
Sb2 O10 Cs2 108.50(13) 1_545 1_655 ?
Cs1 O10 Cs2 79.66(8) 1_545 1_655 ?
P1 O10 Sb2 134.0(2) . 1_545 ?
P1 O10 Cs1 122.24(18) . 1_545 ?
P1 O10 Cs2 99.96(16) . 1_655 ?
Sb1 O11 Cs1 125.06(13) 2_656 2_666 ?
Sb1 O11 Cs2 88.22(11) 2_656 2_656 ?
Cs1 O11 Cs2 97.40(10) 2_666 2_656 ?
P3 O11 Sb1 133.9(2) . 2_656 ?
P3 O11 Cs1 101.03(16) . 2_666 ?
P3 O11 Cs2 86.89(17) . 2_656 ?
Sb1 O12 Cs1 113.07(14) 1_455 1_455 ?
P2 O12 Sb1 134.1(2) . 1_455 ?
P2 O12 Cs1 89.03(15) . 1_455 ?
P2 O13 Sb2 126.8(2) . 2_667 ?
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
Sb1 Cs1 4.0445(5) 2_766 ?
Sb1 Cs2 4.1578(5) . ?
Sb1 P3 2.9704(12) . ?
Sb1 O5 1.995(3) . ?
Sb1 O7 2.000(3) . ?
Sb1 O11 2.233(3) 2_656 ?
Sb1 O12 2.136(3) 1_655 ?
Sb2 Cs1 4.1135(5) . ?
Sb2 Cs2 4.3810(5) 1_565 ?
Sb2 Cs2 4.3904(5) 1_665 ?
Sb2 Cs2 4.3439(5) 2_767 ?
Sb2 O1 2.122(3) 2_767 ?
Sb2 O3 1.943(3) . ?
Sb2 O6 2.394(3) 1_655 ?
Sb2 O10 2.087(3) 1_565 ?
Sb2 O13 2.440(4) 2_667 ?
Sb3 Cs1 4.2388(5) . ?
Sb3 O2 2.046(3) . ?
Sb3 O3 1.967(3) . ?
Sb3 O4 1.990(4) . ?
Cs1 P2 3.9812(12) 1_655 ?
Cs1 P3 3.8095(13) . ?
Cs1 P3 3.7373(12) 2_666 ?
Cs1 O2 3.255(3) 2_666 ?
Cs1 O2 3.238(4) . ?
Cs1 O3 3.080(3) . ?
Cs1 O6 3.183(4) 1_655 ?
Cs1 O9 3.152(4) . ?
Cs1 O9 3.387(4) 2_766 ?
Cs1 O10 3.256(3) 1_565 ?
Cs1 O11 3.134(3) 2_666 ?
Cs1 O12 3.700(4) 1_655 ?
Cs2 P1 3.8372(12) 1_455 ?
Cs2 P3 3.8110(13) 2_656 ?
Cs2 O1 3.077(3) 2_757 ?
Cs2 O3 3.613(3) 1_545 ?
Cs2 O4 3.626(4) 1_545 ?
Cs2 O5 3.001(3) . ?
Cs2 O6 2.984(3) 1_545 ?
Cs2 O7 3.348(3) . ?
Cs2 O8 3.302(4) 1_455 ?
Cs2 O9 2.974(4) 2_656 ?
Cs2 O10 3.257(4) 1_455 ?
Cs2 O11 3.577(4) 2_656 ?
P1 O1 1.541(3) . ?
P1 O5 1.576(3) . ?
P1 O8 1.490(4) . ?
P1 O10 1.542(3) . ?
P2 O4 1.563(4) . ?
P2 O6 1.508(3) . ?
P2 O12 1.534(3) . ?
P2 O13 1.513(4) . ?
P3 O2 1.556(3) . ?
P3 O7 1.575(3) . ?
P3 O9 1.498(4) . ?
P3 O11 1.522(4) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 P3 O2 Sb3 -42.4(3) . . . . ?
Sb1 P3 O2 Cs1 171.09(5) . . . 2_666 ?
Sb1 P3 O2 Cs1 74.08(13) . . . . ?
Sb1 P3 O7 Cs2 -169.1(4) . . . . ?
Sb1 P3 O9 Cs1 -21.1(6) . . . 2_766 ?
Sb1 P3 O9 Cs1 -111.06(14) . . . . ?
Sb1 P3 O9 Cs2 117.66(16) . . . 2_656 ?
Sb1 P3 O11 Sb1 8.3(4) . . . 2_656 ?
Sb1 P3 O11 Cs1 -173.11(7) . . . 2_666 ?
Sb1 P3 O11 Cs2 -76.18(17) . . . 2_656 ?
Cs1 P2 O4 Sb3 -179.6(3) 1_455 . . . ?
Cs1 P2 O4 Cs2 58.19(8) 1_455 . . 1_565 ?
Cs1 P2 O6 Sb2 112.3(3) 1_455 . . 1_455 ?
Cs1 P2 O6 Cs2 -96.2(2) 1_455 . . 1_565 ?
Cs1 P2 O12 Sb1 122.0(3) 1_455 . . 1_455 ?
Cs1 P2 O13 Sb2 67.8(5) 1_455 . . 2_667 ?
Cs1 P3 O2 Sb3 146.5(3) 2_666 . . . ?
Cs1 P3 O2 Sb3 -116.4(3) . . . . ?
Cs1 P3 O2 Cs1 97.00(11) . . . 2_666 ?
Cs1 P3 O2 Cs1 -97.00(11) 2_666 . . . ?
Cs1 P3 O7 Sb1 -51.2(2) . . . . ?
Cs1 P3 O7 Sb1 -173.64(10) 2_666 . . . ?
Cs1 P3 O7 Cs2 17.2(5) 2_666 . . . ?
Cs1 P3 O7 Cs2 139.7(3) . . . . ?
Cs1 P3 O9 Cs1 64.75(13) 2_666 . . . ?
Cs1 P3 O9 Cs1 154.7(6) 2_666 . . 2_766 ?
Cs1 P3 O9 Cs1 90.0(6) . . . 2_766 ?
Cs1 P3 O9 Cs2 -66.53(15) 2_666 . . 2_656 ?
Cs1 P3 O9 Cs2 -131.3(2) . . . 2_656 ?
Cs1 P3 O11 Sb1 153.14(18) . . . 2_656 ?
Cs1 P3 O11 Sb1 -178.5(4) 2_666 . . 2_656 ?
Cs1 P3 O11 Cs1 -28.3(2) . . . 2_666 ?
Cs1 P3 O11 Cs2 68.62(16) . . . 2_656 ?
Cs1 P3 O11 Cs2 96.93(12) 2_666 . . 2_656 ?
Cs2 P1 O1 Sb2 172.58(13) 1_655 . . 2_767 ?
Cs2 P1 O1 Sb2 179.3(4) 2_757 . . 2_767 ?
Cs2 P1 O1 Sb2 -46.8(2) . . . 2_767 ?
Cs2 P1 O1 Cs2 133.92(17) . . . 2_757 ?
Cs2 P1 O1 Cs2 -6.7(2) 1_655 . . 2_757 ?
Cs2 P1 O5 Sb1 141.41(13) 2_757 . . . ?
Cs2 P1 O5 Sb1 -152.9(3) . . . . ?
Cs2 P1 O5 Sb1 -56.0(3) 1_655 . . . ?
Cs2 P1 O5 Cs2 96.9(2) 1_655 . . . ?
Cs2 P1 O5 Cs2 -65.7(3) 2_757 . . . ?
Cs2 P1 O8 Cs2 -119.32(17) . . . 1_655 ?
Cs2 P1 O8 Cs2 67.59(11) 2_757 . . 1_655 ?
Cs2 P1 O10 Sb2 -69.7(3) . . . 1_545 ?
Cs2 P1 O10 Sb2 50.9(3) 2_757 . . 1_545 ?
Cs2 P1 O10 Sb2 128.1(3) 1_655 . . 1_545 ?
Cs2 P1 O10 Cs1 -161.21(17) 2_757 . . 1_545 ?
Cs2 P1 O10 Cs1 78.19(16) . . . 1_545 ?
Cs2 P1 O10 Cs1 -83.99(17) 1_655 . . 1_545 ?
Cs2 P1 O10 Cs2 -77.22(9) 2_757 . . 1_655 ?
Cs2 P1 O10 Cs2 162.18(11) . . . 1_655 ?
Cs2 P2 O4 Sb3 122.3(4) 1_565 . . . ?
Cs2 P2 O6 Sb2 -151.5(4) 1_565 . . 1_455 ?
Cs2 P2 O6 Cs1 96.2(2) 1_565 . . 1_455 ?
Cs2 P2 O12 Sb1 107.4(3) 1_565 . . 1_455 ?
Cs2 P2 O12 Cs1 -14.58(19) 1_565 . . 1_455 ?
Cs2 P2 O13 Sb2 154.28(16) 1_565 . . 2_667 ?
Cs2 P3 O2 Sb3 -166.57(12) 2_656 . . . ?
Cs2 P3 O2 Cs1 -50.12(19) 2_656 . . . ?
Cs2 P3 O2 Cs1 46.88(19) 2_656 . . 2_666 ?
Cs2 P3 O7 Sb1 54.52(19) 2_656 . . . ?
Cs2 P3 O7 Cs2 -114.6(3) 2_656 . . . ?
Cs2 P3 O9 Cs1 131.3(2) 2_656 . . . ?
Cs2 P3 O9 Cs1 -138.8(7) 2_656 . . 2_766 ?
Cs2 P3 O11 Sb1 84.5(3) 2_656 . . 2_656 ?
Cs2 P3 O11 Cs1 -96.93(12) 2_656 . . 2_666 ?
O1 P1 O5 Sb1 130.6(2) . . . . ?
O1 P1 O5 Cs2 -76.5(2) . . . . ?
O1 P1 O8 Cs2 102.73(18) . . . 1_655 ?
O1 P1 O10 Sb2 21.8(4) . . . 1_545 ?
O1 P1 O10 Cs1 169.66(18) . . . 1_545 ?
O1 P1 O10 Cs2 -106.35(16) . . . 1_655 ?
O2 P3 O7 Sb1 -112.7(2) . . . . ?
O2 P3 O7 Cs2 78.2(3) . . . . ?
O2 P3 O9 Cs1 91.7(6) . . . 2_766 ?
O2 P3 O9 Cs1 1.7(2) . . . . ?
O2 P3 O9 Cs2 -129.59(17) . . . 2_656 ?
O2 P3 O11 Sb1 -146.0(3) . . . 2_656 ?
O2 P3 O11 Cs1 32.5(2) . . . 2_666 ?
O2 P3 O11 Cs2 129.46(15) . . . 2_656 ?
O4 P2 O6 Sb2 -165.9(2) . . . 1_455 ?
O4 P2 O6 Cs1 81.8(2) . . . 1_455 ?
O4 P2 O6 Cs2 -14.4(3) . . . 1_565 ?
O4 P2 O12 Sb1 33.2(4) . . . 1_455 ?
O4 P2 O12 Cs1 -88.78(17) . . . 1_455 ?
O4 P2 O13 Sb2 -132.3(3) . . . 2_667 ?
O5 P1 O1 Sb2 -12.0(3) . . . 2_767 ?
O5 P1 O1 Cs2 168.71(19) . . . 2_757 ?
O5 P1 O8 Cs2 -138.81(15) . . . 1_655 ?
O5 P1 O10 Sb2 -91.8(3) . . . 1_545 ?
O5 P1 O10 Cs1 56.1(2) . . . 1_545 ?
O5 P1 O10 Cs2 140.05(15) . . . 1_655 ?
O6 P2 O4 Sb3 132.5(3) . . . . ?
O6 P2 O4 Cs2 10.29(19) . . . 1_565 ?
O6 P2 O12 Sb1 148.7(3) . . . 1_455 ?
O6 P2 O12 Cs1 26.78(19) . . . 1_455 ?
O6 P2 O13 Sb2 108.3(3) . . . 2_667 ?
O7 P3 O2 Sb3 -1.7(3) . . . . ?
O7 P3 O2 Cs1 114.72(15) . . . . ?
O7 P3 O2 Cs1 -148.28(14) . . . 2_666 ?
O7 P3 O9 Cs1 -25.0(7) . . . 2_766 ?
O7 P3 O9 Cs1 -114.95(16) . . . . ?
O7 P3 O9 Cs2 113.77(18) . . . 2_656 ?
O7 P3 O11 Sb1 -29.8(4) . . . 2_656 ?
O7 P3 O11 Cs1 148.74(15) . . . 2_666 ?
O7 P3 O11 Cs2 -114.32(15) . . . 2_656 ?
O8 P1 O1 Sb2 108.0(2) . . . 2_767 ?
O8 P1 O1 Cs2 -71.3(3) . . . 2_757 ?
O8 P1 O5 Sb1 5.9(3) . . . . ?
O8 P1 O5 Cs2 158.8(2) . . . . ?
O8 P1 O10 Sb2 150.2(3) . . . 1_545 ?
O8 P1 O10 Cs1 -61.9(3) . . . 1_545 ?
O8 P1 O10 Cs2 22.1(2) . . . 1_655 ?
O9 P3 O2 Sb3 -118.1(3) . . . . ?
O9 P3 O2 Cs1 -1.6(2) . . . . ?
O9 P3 O2 Cs1 95.38(18) . . . 2_666 ?
O9 P3 O7 Sb1 5.8(2) . . . . ?
O9 P3 O7 Cs2 -163.3(3) . . . . ?
O9 P3 O11 Sb1 90.9(3) . . . 2_656 ?
O9 P3 O11 Cs1 -90.6(2) . . . 2_666 ?
O9 P3 O11 Cs2 6.4(2) . . . 2_656 ?
O10 P1 O1 Sb2 -126.4(2) . . . 2_767 ?
O10 P1 O1 Cs2 54.3(3) . . . 2_757 ?
O10 P1 O5 Sb1 -113.7(2) . . . . ?
O10 P1 O5 Cs2 39.2(3) . . . . ?
O10 P1 O8 Cs2 -21.7(2) . . . 1_655 ?
O11 P3 O2 Sb3 115.9(3) . . . . ?
O11 P3 O2 Cs1 -30.7(2) . . . 2_666 ?
O11 P3 O2 Cs1 -127.70(18) . . . . ?
O11 P3 O7 Sb1 131.4(2) . . . . ?
O11 P3 O7 Cs2 -37.7(4) . . . . ?
O11 P3 O9 Cs1 122.96(18) . . . . ?
O11 P3 O9 Cs1 -147.1(6) . . . 2_766 ?
O11 P3 O9 Cs2 -8.3(3) . . . 2_656 ?
O12 P2 O4 Sb3 -110.7(3) . . . . ?
O12 P2 O4 Cs2 127.10(17) . . . 1_565 ?
O12 P2 O6 Sb2 78.1(3) . . . 1_455 ?
O12 P2 O6 Cs1 -34.1(2) . . . 1_455 ?
O12 P2 O6 Cs2 -130.4(2) . . . 1_565 ?
O12 P2 O13 Sb2 -14.2(3) . . . 2_667 ?
O13 P2 O4 Sb3 9.2(4) . . . . ?
O13 P2 O4 Cs2 -113.05(17) . . . 1_565 ?
O13 P2 O6 Sb2 -45.2(3) . . . 1_455 ?
O13 P2 O6 Cs1 -157.51(19) . . . 1_455 ?
O13 P2 O6 Cs2 106.3(2) . . . 1_565 ?
O13 P2 O12 Sb1 -86.0(4) . . . 1_455 ?
O13 P2 O12 Cs1 152.06(18) . . . 1_455 ?
