#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:25:34 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272634 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/40/7244078.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_7244078
loop_
_publ_author_name
'Feng, Yuquan'
'Lv, Linxia'
'Bi, Dongqin'
'Zhong, Zhiguo'
'Li, Jing'
'Yue, Zilong'
'Zeng, Zhaoge'
'Zhang, Shuhan'
'Meng, Zhaohui'
_publ_section_title
;
 Efficient degradation of reactive brilliant red on the first
 open-framework borate-rich cadmium borophosphate
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              479
_journal_page_last               483
_journal_paper_doi               10.1039/D1CE01449H
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         '0.5(B18 Cd6 H6 K2 Na10 O76 P12)'
_chemical_formula_sum            'B9 Cd3 H3 K Na5 O38 P6'
_chemical_formula_weight         1385.38
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-06-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-09-29 deposited with the CCDC.	2021-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   12.071(3)
_cell_length_b                   12.071(3)
_cell_length_c                   12.118(2)
_cell_measurement_reflns_used    2628
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      3.36
_cell_volume                     1529.1(6)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8754
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.95
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.737
_exptl_absorpt_correction_T_max  0.6843
_exptl_absorpt_correction_T_min  0.5596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.037
_refine_diff_density_min         -2.539
_refine_diff_density_rms         0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1113
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0919
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0010P)²+172.6411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2105
_reflns_number_gt                1039
_reflns_number_total             1113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ce01449h2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7244078.cif.'
_cod_original_cell_volume        1529.2(5)
_cod_database_code               7244078
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H) groups
2. Restrained distances
 O7-H7
 0.83 with sigma of 0.02
 H7-O1_$1
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(B1) \\sim
Ueq, Uanis(B2) \\sim Ueq, Uanis(O1W) \\sim Ueq, Uanis(O2W) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Na2(0.16667) Na2'(0.16667)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-x, -y, z+1/2'
5 'y, -x+y, z+1/2'
6 'x-y, x, z+1/2'
7 '-x, -y, -z'
8 'y, -x+y, -z'
9 'x-y, x, -z'
10 'x, y, -z-1/2'
11 '-y, x-y, -z-1/2'
12 '-x+y, -x, -z-1/2'
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 1.0000 0.5000 0.5000 0.0139(4) Uani 1 d . . 2 S T P
B1 B 0.7025(15) -0.0513(14) 0.6474(13) 0.013(3) Uani 1 d . . 1 . U .
B2 B 0.902(2) 0.394(2) 0.2500 0.011(4) Uani 1 d . . 2 S TU P
Na1 Na 0.7329(11) -0.2821(10) 0.7500 0.032(2) Uani 1 d . . 2 S T P
O1 O 0.7350(12) -0.0878(12) 0.7500 0.009(3) Uani 1 d . . 2 DS T P
O2 O 0.7942(9) 0.0892(9) 0.6297(8) 0.014(2) Uani 1 d . . 1 . U .
O3 O 0.8773(10) 0.1614(9) 0.4420(8) 0.016(2) Uani 1 d . . 1 . . .
O4 O 0.6892(9) 0.1784(10) 0.5035(11) 0.024(2) Uani 1 d . . 1 . . .
O5 O 0.9025(9) 0.3165(8) 0.5925(8) 0.016(2) Uani 1 d . . 1 . U .
O6 O 0.9276(9) 0.3583(8) 0.3474(7) 0.0106(19) Uani 1 d . . 1 . . .
O7 O 0.8507(15) 0.4732(15) 0.2500 0.023(3) Uani 1 d . . 2 DS TU P
H7 H 0.84(2) 0.536(13) 0.2500 0.027 Uiso 1 d . . 2 DRS T P
Na2 Na 1.3333 0.6667 0.5937(17) 0.020(4) Uani 0.50 d . . 3 S T P
Na2' Na 1.3333 0.6667 0.4114(16) 0.018(4) Uani 0.50 d . . 3 S T P
P1 P 0.8137(3) 0.1894(3) 0.5402(3) 0.0090(7) Uani 1 d . . 1 . . .
K1 K 1.0000 0.0000 1.0000 0.046(3) Uani 1 d . . 6 S T P
O1W O 1.0000 0.0000 0.7500 0.063(9) Uani 1 d . . 6 S TU P
O2W O 1.3333 0.6667 0.2500 0.116(11) Uani 1 d . . 6 S TU P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
O4 Cd1 O4 180.0(7) 8_666 2_655 ?
O4 Cd1 O5 90.2(4) 2_655 . ?
O4 Cd1 O5 89.8(4) 2_655 7_766 ?
O4 Cd1 O5 89.8(4) 8_666 . ?
O4 Cd1 O5 90.2(4) 8_666 7_766 ?
O4 Cd1 O6 87.8(4) 8_666 . ?
O4 Cd1 O6 87.8(4) 2_655 7_766 ?
O4 Cd1 O6 92.2(4) 2_655 . ?
O4 Cd1 O6 92.2(4) 8_666 7_766 ?
O4 Cd1 Na2 37.6(3) 2_655 7_766 ?
O4 Cd1 Na2 142.4(3) 8_666 7_766 ?
O4 Cd1 Na2 142.4(3) 2_655 . ?
O4 Cd1 Na2 37.6(3) 8_666 . ?
O4 Cd1 Na2' 143.9(3) 8_666 7_766 ?
O4 Cd1 Na2' 143.9(3) 2_655 . ?
O4 Cd1 Na2' 36.1(3) 2_655 7_766 ?
O4 Cd1 Na2' 36.1(3) 8_666 . ?
O5 Cd1 O5 180.0(4) . 7_766 ?
O5 Cd1 O6 98.4(3) . 7_766 ?
O5 Cd1 O6 98.4(3) 7_766 . ?
O5 Cd1 O6 81.6(3) . . ?
O5 Cd1 O6 81.6(3) 7_766 7_766 ?
O5 Cd1 Na2 106.2(3) . . ?
O5 Cd1 Na2 73.8(3) . 7_766 ?
O5 Cd1 Na2 73.8(3) 7_766 . ?
O5 Cd1 Na2 106.2(3) 7_766 7_766 ?
O5 Cd1 Na2' 54.1(3) . 7_766 ?
O5 Cd1 Na2' 54.1(3) 7_766 . ?
O5 Cd1 Na2' 125.9(3) . . ?
O5 Cd1 Na2' 125.9(3) 7_766 7_766 ?
O6 Cd1 O6 180.000(2) . 7_766 ?
O6 Cd1 Na2 123.1(3) . . ?
O6 Cd1 Na2 56.9(3) . 7_766 ?
O6 Cd1 Na2 56.9(3) 7_766 . ?
O6 Cd1 Na2 123.1(3) 7_766 7_766 ?
O6 Cd1 Na2' 94.3(3) . . ?
O6 Cd1 Na2' 85.7(3) 7_766 . ?
O6 Cd1 Na2' 85.7(3) . 7_766 ?
O6 Cd1 Na2' 94.3(3) 7_766 7_766 ?
Na2 Cd1 Na2 180.0 . 7_766 ?
Na2' Cd1 Na2 35.2(4) 7_766 7_766 ?
Na2' Cd1 Na2 35.2(4) . . ?
Na2' Cd1 Na2 144.8(4) . 7_766 ?
Na2' Cd1 Na2 144.8(4) 7_766 . ?
Na2' Cd1 Na2' 180.0 . 7_766 ?
O1 B1 O2 108.0(11) . . ?
O1 B1 O3 109.7(12) . 9_546 ?
O1 B1 O6 110.2(12) . 9_546 ?
O3 B1 O2 109.0(12) 9_546 . ?
O3 B1 O6 111.2(11) 9_546 9_546 ?
O6 B1 O2 108.6(11) 9_546 . ?
O6 B2 O6 122.4(18) 10_556 . ?
O6 B2 O7 118.8(9) 10_556 . ?
O6 B2 O7 118.8(9) . . ?
O6 B2 Na2 74.2(8) . 7_766 ?
O6 B2 Na2 140.5(13) 10_556 7_766 ?
O6 B2 Na2 140.5(13) . 4_764 ?
O6 B2 Na2 74.2(8) 10_556 4_764 ?
O7 B2 Na2 60.0(8) . 4_764 ?
O7 B2 Na2 60.0(8) . 7_766 ?
Na2 B2 Na2 73.2(8) 4_764 7_766 ?
O1 Na1 O2 117.1(5) . 11_647 ?
O1 Na1 O2 117.1(5) . 2_645 ?
O1 Na1 O5 123.4(3) . 2_645 ?
O1 Na1 O5 123.4(3) . 11_647 ?
O1 Na1 O7 81.9(5) . 8_556 ?
O1 Na1 P1 120.8(2) . 11_647 ?
O1 Na1 P1 120.8(2) . 2_645 ?
O1 Na1 K1 66.1(3) . . ?
O1 Na1 K1 66.1(3) . 4_754 ?
O2 Na1 O2 66.3(5) 11_647 2_645 ?
O2 Na1 O7 139.5(4) 2_645 8_556 ?
O2 Na1 O7 139.5(4) 11_647 8_556 ?
O2 Na1 P1 29.9(2) 2_645 2_645 ?
O2 Na1 P1 91.6(4) 11_647 2_645 ?
O2 Na1 P1 29.9(2) 11_647 11_647 ?
O2 Na1 P1 91.6(4) 2_645 11_647 ?
O2 Na1 K1 96.8(4) 2_645 . ?
O2 Na1 K1 96.8(4) 11_647 4_754 ?
O2 Na1 K1 51.8(2) 11_647 . ?
O2 Na1 K1 51.8(2) 2_645 4_754 ?
O5 Na1 O2 57.2(3) 11_647 11_647 ?
O5 Na1 O2 110.0(5) 11_647 2_645 ?
O5 Na1 O2 110.0(5) 2_645 11_647 ?
O5 Na1 O2 57.2(3) 2_645 2_645 ?
O5 Na1 O5 107.7(6) 2_645 11_647 ?
O5 Na1 O7 82.4(4) 11_647 8_556 ?
O5 Na1 O7 82.4(4) 2_645 8_556 ?
O5 Na1 P1 27.8(2) 11_647 11_647 ?
O5 Na1 P1 115.8(4) 2_645 11_647 ?
O5 Na1 P1 115.8(4) 11_647 2_645 ?
O5 Na1 P1 27.8(2) 2_645 2_645 ?
O5 Na1 K1 154.0(4) 11_647 4_754 ?
O5 Na1 K1 154.0(4) 2_645 . ?
O5 Na1 K1 79.0(3) 2_645 4_754 ?
O5 Na1 K1 79.0(3) 11_647 . ?
O7 Na1 P1 109.6(3) 8_556 11_647 ?
O7 Na1 P1 109.6(3) 8_556 2_645 ?
O7 Na1 K1 123.6(3) 8_556 4_754 ?
O7 Na1 K1 123.6(3) 8_556 . ?
P1 Na1 P1 109.6(3) 2_645 11_647 ?
P1 Na1 K1 126.4(3) 11_647 4_754 ?
P1 Na1 K1 126.4(3) 2_645 . ?
P1 Na1 K1 59.47(13) 11_647 . ?
P1 Na1 K1 59.47(13) 2_645 4_754 ?
K1 Na1 K1 84.79(19) . 4_754 ?
B1 O1 B1 119.7(15) . 10_557 ?
B1 O1 Na1 116.1(8) 10_557 . ?
B1 O1 Na1 116.1(8) . . ?
B1 O2 Na1 133.0(8) . 3_765 ?
B1 O2 P1 135.8(9) . . ?
P1 O2 Na1 91.2(5) . 3_765 ?
B1 O3 P1 127.6(9) 8_666 . ?
B1 O3 K1 108.5(8) 8_666 4_754 ?
P1 O3 K1 114.5(5) . 4_754 ?
Cd1 O4 Na2 106.9(4) 3_665 7_766 ?
Cd1 O4 Na2' 108.6(4) 3_665 7_766 ?
Na2' O4 Na2 57.3(7) 7_766 7_766 ?
P1 O4 Cd1 126.0(6) . 3_665 ?
P1 O4 Na2 126.0(6) . 7_766 ?
P1 O4 Na2' 108.6(7) . 7_766 ?
Cd1 O5 Na1 125.4(5) . 3_765 ?
Cd1 O5 Na2' 88.4(4) . 7_766 ?
Na1 O5 Na2' 125.0(6) 3_765 7_766 ?
P1 O5 Cd1 123.8(6) . . ?
P1 O5 Na1 105.0(6) . 3_765 ?
P1 O5 Na2' 81.0(5) . 7_766 ?
B1 O6 Cd1 116.8(8) 8_666 . ?
B2 O6 Cd1 120.9(10) . . ?
B2 O6 B1 119.9(12) . 8_666 ?
B2 O7 Na1 118.4(13) . 9_556 ?
B2 O7 H7 165(10) . . ?
B2 O7 Na2 94.5(9) . 4_764 ?
B2 O7 Na2 94.5(9) . 7_766 ?
Na1 O7 H7 47(10) 9_556 . ?
Na1 O7 Na2 126.8(4) 9_556 4_764 ?
Na1 O7 Na2 126.8(4) 9_556 7_766 ?
Na2 O7 H7 96(10) 4_764 . ?
Na2 O7 H7 96(10) 7_766 . ?
Na2 O7 Na2 86.6(8) 4_764 7_766 ?
B2 Na2 B2 88.1(6) 9_656 8_666 ?
B2 Na2 B2 88.1(6) 7_766 8_666 ?
B2 Na2 B2 88.1(6) 7_766 9_656 ?
B2 Na2 P1 164.1(5) 9_656 8_666 ?
B2 Na2 P1 164.1(5) 8_666 7_766 ?
B2 Na2 P1 76.8(3) 7_766 7_766 ?
B2 Na2 P1 76.8(3) 8_666 8_666 ?
B2 Na2 P1 96.2(4) 7_766 8_666 ?
B2 Na2 P1 96.2(4) 9_656 7_766 ?
O4 Na2 B2 82.9(4) 7_766 9_656 ?
O4 Na2 B2 171.0(7) 8_666 9_656 ?
O4 Na2 B2 82.9(4) 8_666 7_766 ?
O4 Na2 B2 82.9(4) 9_656 8_666 ?
O4 Na2 B2 92.2(5) 7_766 7_766 ?
O4 Na2 B2 171.0(7) 7_766 8_666 ?
O4 Na2 B2 171.0(7) 9_656 7_766 ?
O4 Na2 B2 92.2(5) 8_666 8_666 ?
O4 Na2 B2 92.2(5) 9_656 9_656 ?
O4 Na2 O4 96.9(7) 7_766 8_666 ?
O4 Na2 O4 96.9(7) 8_666 9_656 ?
O4 Na2 O4 96.9(7) 7_766 9_656 ?
O4 Na2 O7 117.1(4) 7_766 7_766 ?
O4 Na2 O7 75.8(4) 7_766 9_656 ?
O4 Na2 O7 145.8(5) 7_766 8_666 ?
O4 Na2 O7 117.1(4) 8_666 8_666 ?
O4 Na2 O7 145.8(5) 8_666 9_656 ?
O4 Na2 O7 117.1(4) 9_656 9_656 ?
O4 Na2 O7 75.8(4) 8_666 7_766 ?
O4 Na2 O7 145.8(5) 9_656 7_766 ?
O4 Na2 O7 75.8(4) 9_656 8_666 ?
O4 Na2 P1 20.7(3) 7_766 7_766 ?
O4 Na2 P1 112.1(7) 7_766 8_666 ?
O4 Na2 P1 81.2(4) 9_656 8_666 ?
O4 Na2 P1 81.2(4) 8_666 7_766 ?
O4 Na2 P1 20.7(3) 8_666 8_666 ?
O4 Na2 P1 112.1(7) 9_656 7_766 ?
O7 Na2 B2 25.5(5) 8_666 8_666 ?
O7 Na2 B2 96.2(7) 8_666 7_766 ?
O7 Na2 B2 96.2(7) 7_766 9_656 ?
O7 Na2 B2 64.4(5) 9_656 7_766 ?
O7 Na2 B2 25.5(5) 7_766 7_766 ?
O7 Na2 B2 64.4(5) 8_666 9_656 ?
O7 Na2 B2 64.4(5) 7_766 8_666 ?
O7 Na2 B2 25.5(5) 9_656 9_656 ?
O7 Na2 B2 96.2(7) 9_656 8_666 ?
O7 Na2 O7 78.1(6) 7_766 8_666 ?
O7 Na2 O7 78.1(6) 9_656 8_666 ?
O7 Na2 O7 78.1(6) 9_656 7_766 ?
O7 Na2 P1 99.9(3) 8_666 8_666 ?
O7 Na2 P1 159.9(5) 8_666 7_766 ?
O7 Na2 P1 81.9(3) 7_766 8_666 ?
O7 Na2 P1 81.9(3) 9_656 7_766 ?
O7 Na2 P1 99.9(3) 7_766 7_766 ?
O7 Na2 P1 159.9(5) 9_656 8_666 ?
Na2' Na2 B2 126.6(4) . 7_766 ?
Na2' Na2 B2 126.6(4) . 9_656 ?
Na2' Na2 B2 126.6(4) . 8_666 ?
Na2' Na2 O4 59.7(5) . 9_656 ?
Na2' Na2 O4 59.7(5) . 7_766 ?
Na2' Na2 O4 59.7(5) . 8_666 ?
Na2' Na2 O7 133.3(4) . 9_656 ?
Na2' Na2 O7 133.3(4) . 8_666 ?
Na2' Na2 O7 133.3(4) . 7_766 ?
Na2' Na2 P1 61.9(3) . 7_766 ?
Na2' Na2 P1 61.9(3) . 8_666 ?
P1 Na2 P1 99.6(4) 7_766 8_666 ?
O4 Na2' Cd1 35.3(3) 7_766 3_775 ?
O4 Na2' Cd1 130.4(7) 8_666 3_775 ?
O4 Na2' Cd1 76.5(3) 9_656 3_775 ?
O4 Na2' O4 101.0(6) 7_766 8_666 ?
O4 Na2' O4 101.0(6) 8_666 9_656 ?
O4 Na2' O4 101.0(6) 7_766 9_656 ?
O4 Na2' O5 152.1(8) 8_666 9_656 ?
O4 Na2' O5 72.8(3) 9_656 8_666 ?
O4 Na2' O5 72.8(3) 7_766 9_656 ?
O4 Na2' O5 55.5(3) 9_656 9_656 ?
O4 Na2' O5 72.8(3) 8_666 7_766 ?
O4 Na2' O5 152.1(8) 7_766 8_666 ?
O4 Na2' O5 55.5(3) 7_766 7_766 ?
O4 Na2' O5 55.5(3) 8_666 8_666 ?
O4 Na2' O5 152.1(8) 9_656 7_766 ?
O4 Na2' P1 27.5(3) 9_656 9_656 ?
O4 Na2' P1 27.5(3) 7_766 7_766 ?
O4 Na2' P1 90.6(4) 9_656 8_666 ?
O4 Na2' P1 128.2(6) 7_766 8_666 ?
O4 Na2' P1 128.2(6) 9_656 7_766 ?
O4 Na2' P1 27.5(3) 8_666 8_666 ?
O4 Na2' P1 90.6(4) 7_766 9_656 ?
O4 Na2' P1 128.2(6) 8_666 9_656 ?
O4 Na2' P1 90.6(4) 8_666 7_766 ?
O5 Na2' Cd1 37.55(19) 9_656 3_775 ?
O5 Na2' Cd1 87.0(2) 7_766 3_775 ?
O5 Na2' Cd1 149.2(4) 8_666 3_775 ?
O5 Na2' O5 119.97(2) 7_766 9_656 ?
O5 Na2' O5 119.97(2) 9_656 8_666 ?
O5 Na2' O5 119.97(3) 7_766 8_666 ?
O5 Na2' P1 28.63(18) 8_666 8_666 ?
O5 Na2' P1 93.88(19) 9_656 7_766 ?
O5 Na2' P1 145.0(3) 9_656 8_666 ?
O5 Na2' P1 145.0(3) 8_666 7_766 ?
O5 Na2' P1 28.63(18) 7_766 7_766 ?
O5 Na2' P1 145.0(3) 7_766 9_656 ?
O5 Na2' P1 93.88(19) 8_666 9_656 ?
O5 Na2' P1 93.88(19) 7_766 8_666 ?
O5 Na2' P1 28.63(18) 9_656 9_656 ?
Na2 Na2' Cd1 72.9(3) . 3_775 ?
Na2 Na2' O4 63.0(5) . 7_766 ?
Na2 Na2' O4 63.0(5) . 8_666 ?
Na2 Na2' O4 63.0(5) . 9_656 ?
Na2 Na2' O5 90.9(4) . 8_666 ?
Na2 Na2' O5 90.9(4) . 9_656 ?
Na2 Na2' O5 90.9(4) . 7_766 ?
Na2 Na2' P1 79.1(4) . 9_656 ?
Na2 Na2' P1 79.1(4) . 7_766 ?
Na2 Na2' P1 79.1(4) . 8_666 ?
P1 Na2' Cd1 58.68(11) 7_766 3_775 ?
P1 Na2' Cd1 152.0(6) 8_666 3_775 ?
P1 Na2' Cd1 58.00(11) 9_656 3_775 ?
P1 Na2' P1 116.5(2) 9_656 8_666 ?
P1 Na2' P1 116.5(2) 7_766 9_656 ?
P1 Na2' P1 116.5(2) 7_766 8_666 ?
O2W Na2' Cd1 107.1(3) . 3_775 ?
O2W Na2' O4 117.0(5) . 9_656 ?
O2W Na2' O4 117.0(5) . 8_666 ?
O2W Na2' O4 117.0(5) . 7_766 ?
O2W Na2' O5 89.1(4) . 9_656 ?
O2W Na2' O5 89.1(4) . 7_766 ?
O2W Na2' O5 89.1(4) . 8_666 ?
O2W Na2' Na2 180.000(6) . . ?
O2W Na2' P1 100.9(4) . 8_666 ?
O2W Na2' P1 100.9(4) . 9_656 ?
O2W Na2' P1 100.9(4) . 7_766 ?
Na1 P1 Na2 131.7(3) 3_765 7_766 ?
O2 P1 Na1 58.9(4) . 3_765 ?
O2 P1 Na2 143.7(4) . 7_766 ?
O2 P1 Na2' 113.5(5) . 7_766 ?
O3 P1 Na1 111.6(4) . 3_765 ?
O3 P1 O2 105.4(5) . . ?
O3 P1 Na2 100.7(5) . 7_766 ?
O3 P1 Na2' 139.2(5) . 7_766 ?
O4 P1 Na1 138.6(6) . 3_765 ?
O4 P1 O2 112.4(6) . . ?
O4 P1 O3 109.7(7) . . ?
O4 P1 Na2 33.3(4) . 7_766 ?
O4 P1 Na2' 44.0(5) . 7_766 ?
O5 P1 Na1 47.2(4) . 3_765 ?
O5 P1 O2 104.7(6) . . ?
O5 P1 O3 111.7(6) . . ?
O5 P1 O4 112.7(6) . . ?
O5 P1 Na2 88.2(4) . 7_766 ?
O5 P1 Na2' 70.4(4) . 7_766 ?
Na2' P1 Na1 99.1(4) 7_766 3_765 ?
Na2' P1 Na2 39.0(5) 7_766 7_766 ?
Na1 K1 Na1 100.48(15) 9_547 2_645 ?
Na1 K1 Na1 100.48(15) . 9_547 ?
Na1 K1 Na1 79.52(15) 7_757 9_547 ?
Na1 K1 Na1 79.52(15) . 2_645 ?
Na1 K1 Na1 100.48(15) 7_757 2_645 ?
Na1 K1 Na1 180.000(1) . 7_757 ?
O3 K1 Na1 136.7(2) 6_545 7_757 ?
O3 K1 Na1 104.2(2) 11_647 2_645 ?
O3 K1 Na1 75.8(2) 4_755 . ?
O3 K1 Na1 120.5(2) 11_647 7_757 ?
O3 K1 Na1 104.2(2) 10_557 . ?
O3 K1 Na1 104.2(2) 4_755 7_757 ?
O3 K1 Na1 59.5(2) 12_767 2_645 ?
O3 K1 Na1 59.5(2) 5_665 7_757 ?
O3 K1 Na1 75.8(2) 5_665 2_645 ?
O3 K1 Na1 75.8(2) 10_557 7_757 ?
O3 K1 Na1 120.5(2) 10_557 9_547 ?
O3 K1 Na1 136.7(2) 12_767 . ?
O3 K1 Na1 120.5(2) 5_665 . ?
O3 K1 Na1 59.5(2) 11_647 . ?
O3 K1 Na1 120.5(2) 6_545 2_645 ?
O3 K1 Na1 104.2(2) 6_545 9_547 ?
O3 K1 Na1 43.3(2) 4_755 2_645 ?
O3 K1 Na1 43.3(2) 11_647 9_547 ?
O3 K1 Na1 136.7(2) 10_557 2_645 ?
O3 K1 Na1 59.5(2) 4_755 9_547 ?
O3 K1 Na1 43.3(2) 12_767 7_757 ?
O3 K1 Na1 136.7(2) 5_665 9_547 ?
O3 K1 Na1 75.8(2) 12_767 9_547 ?
O3 K1 Na1 43.3(2) 6_545 . ?
O3 K1 O3 180.000(1) 12_767 6_545 ?
O3 K1 O3 114.90(13) 4_755 5_665 ?
O3 K1 O3 180.0(3) 4_755 10_557 ?
O3 K1 O3 114.90(13) 12_767 11_647 ?
O3 K1 O3 65.10(13) 6_545 10_557 ?
O3 K1 O3 65.10(13) 6_545 11_647 ?
O3 K1 O3 180.0(2) 11_647 5_665 ?
O3 K1 O3 65.10(13) 12_767 4_755 ?
O3 K1 O3 114.90(13) 12_767 10_557 ?
O3 K1 O3 65.10(13) 11_647 4_755 ?
O3 K1 O3 114.90(13) 11_647 10_557 ?
O3 K1 O3 65.10(13) 12_767 5_665 ?
O3 K1 O3 65.10(13) 5_665 10_557 ?
O3 K1 O3 114.90(13) 6_545 5_665 ?
O3 K1 O3 114.90(13) 6_545 4_755 ?
O1W K1 Na1 47.61(10) 7_757 9_547 ?
O1W K1 Na1 132.39(10) . 7_757 ?
O1W K1 Na1 132.39(10) 7_757 . ?
O1W K1 Na1 132.39(10) . 9_547 ?
O1W K1 Na1 132.39(10) 7_757 2_645 ?
O1W K1 Na1 47.61(10) . . ?
O1W K1 Na1 47.61(10) 7_757 7_757 ?
O1W K1 Na1 47.61(10) . 2_645 ?
O1W K1 O3 103.27(18) . 12_767 ?
O1W K1 O3 76.73(18) 7_757 12_767 ?
O1W K1 O3 76.73(18) . 6_545 ?
O1W K1 O3 103.27(18) 7_757 6_545 ?
O1W K1 O3 76.73(18) . 5_665 ?
O1W K1 O3 103.27(18) 7_757 5_665 ?
O1W K1 O3 103.27(18) . 11_647 ?
O1W K1 O3 76.73(18) . 4_755 ?
O1W K1 O3 103.27(18) 7_757 4_755 ?
O1W K1 O3 76.73(18) 7_757 10_557 ?
O1W K1 O3 103.27(18) . 10_557 ?
O1W K1 O3 76.73(18) 7_757 11_647 ?
O1W K1 O1W 180.0 7_757 . ?
K1 O1W K1 180.0 4_754 . ?
Na2' O2W Na2' 180.000(3) 10_556 . ?
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
Cd1 O4 2.222(10) 8_666 ?
Cd1 O4 2.222(10) 2_655 ?
Cd1 O5 2.223(9) 7_766 ?
Cd1 O5 2.223(9) . ?
Cd1 O6 2.370(9) . ?
Cd1 O6 2.370(9) 7_766 ?
Cd1 Na2 3.665(7) 7_766 ?
Cd1 Na2 3.665(7) . ?
Cd1 Na2' 3.646(6) 7_766 ?
Cd1 Na2' 3.646(6) . ?
B1 O1 1.438(17) . ?
B1 O2 1.507(17) . ?
B1 O3 1.443(18) 9_546 ?
B1 O6 1.498(18) 9_546 ?
B2 O6 1.346(14) 10_556 ?
B2 O6 1.346(14) . ?
B2 O7 1.37(3) . ?
B2 Na2 3.18(2) 7_766 ?
B2 Na2 3.18(2) 4_764 ?
Na1 O1 2.332(16) . ?
Na1 O2 2.665(13) 11_647 ?
Na1 O2 2.665(13) 2_645 ?
Na1 O5 2.363(12) 11_647 ?
Na1 O5 2.363(12) 2_645 ?
Na1 O7 2.75(2) 8_556 ?
Na1 P1 3.111(7) 11_647 ?
Na1 P1 3.111(7) 2_645 ?
Na1 K1 4.493(8) 4_754 ?
Na1 K1 4.493(8) . ?
O1 B1 1.438(17) 10_557 ?
O2 Na1 2.665(13) 3_765 ?
O2 P1 1.552(9) . ?
O3 B1 1.443(18) 8_666 ?
O3 P1 1.543(10) . ?
O3 K1 3.061(9) 4_754 ?
O4 Cd1 2.222(10) 3_665 ?
O4 Na2 2.339(15) 7_766 ?
O4 Na2' 2.268(14) 7_766 ?
O4 P1 1.508(10) . ?
O5 Na1 2.363(12) 3_765 ?
O5 Na2' 2.954(10) 7_766 ?
O5 P1 1.503(9) . ?
O6 B1 1.498(18) 8_666 ?
O7 Na1 2.75(2) 9_556 ?
O7 H7 0.836(18) . ?
O7 Na2 2.761(19) 4_764 ?
O7 Na2 2.761(19) 7_766 ?
Na2 B2 3.18(2) 7_766 ?
Na2 B2 3.18(2) 8_666 ?
Na2 B2 3.18(2) 9_656 ?
Na2 O4 2.339(15) 9_656 ?
Na2 O4 2.339(15) 7_766 ?
Na2 O4 2.339(15) 8_666 ?
Na2 O7 2.761(19) 7_766 ?
Na2 O7 2.761(19) 9_656 ?
Na2 O7 2.761(19) 8_666 ?
Na2 Na2' 2.21(3) . ?
Na2 P1 3.448(11) 7_766 ?
Na2 P1 3.448(11) 8_666 ?
Na2' Cd1 3.646(6) 3_775 ?
Na2' O4 2.268(14) 9_656 ?
Na2' O4 2.268(14) 7_766 ?
Na2' O4 2.268(14) 8_666 ?
Na2' O5 2.954(10) 8_666 ?
Na2' O5 2.954(10) 7_766 ?
Na2' O5 2.954(10) 9_656 ?
Na2' P1 3.098(5) 7_766 ?
Na2' P1 3.098(5) 8_666 ?
Na2' P1 3.098(5) 9_656 ?
Na2' O2W 1.956(19) . ?
P1 Na1 3.111(7) 3_765 ?
P1 Na2 3.448(11) 7_766 ?
P1 Na2' 3.098(5) 7_766 ?
K1 Na1 4.493(8) 2_645 ?
K1 Na1 4.493(8) 7_757 ?
K1 Na1 4.493(8) 9_547 ?
K1 O3 3.061(9) 5_665 ?
K1 O3 3.061(9) 11_647 ?
K1 O3 3.061(9) 10_557 ?
K1 O3 3.061(9) 4_755 ?
K1 O3 3.061(9) 6_545 ?
K1 O3 3.061(9) 12_767 ?
K1 O1W 3.0294(5) 7_757 ?
K1 O1W 3.0294(5) . ?
O1W K1 3.0294(5) 4_754 ?
O2W Na2' 1.956(19) 10_556 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7 O1 0.836(18) 2.507(18) 3.342(18) 175(21) 9_556
