# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_b
_database_code_depnum_ccdc_archive 'CCDC 1962627'
loop_
_audit_author_name
_audit_author_address
'Zhiyu Jia'
;BIT
China
;
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;
_audit_creation_date             2020-06-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B5 Cu H8 K0.535 Na0.465 O13.25, 2.25[H2O]'
_chemical_formula_sum            'B5 H12.50 Cu K0.54 Na0.47 O15.50'
_chemical_formula_weight         410.11
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   18.1973(11)
_cell_length_b                   18.1973(11)
_cell_length_c                   10.6676(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3532.5(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3421
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.8220
_cell_measurement_theta_min      4.3245
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.437
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1647
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23332
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.022
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         2.238
_diffrn_ambient_temperature      299.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'hybrid pixel array detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.886
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2833
_reflns_number_total             3130
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'SADABS (University of Gottingen, 1996)'
_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    'SHELXL-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.58(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3130
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1010P)²+6.0012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1559
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.42(3)
 0.58(3)
2. Fixed Uiso
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3. Shared sites
{Na1, K1}
4. Restrained distances
 O5-H5
 0.85 with sigma of 0.01
 B3-H5
 1.852889 with sigma of 0.02
5. Rigid bond restraints
 Cu1A, O9A, B5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cu1B, O9B, B5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Uiso/Uaniso restraints and constraints
O10A \\sim Cu1B \\sim O9B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cu1B \\sim O9B \\sim B5: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cu1A \\sim O9A \\sim B5: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(O10A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Na1) = Uanis(K1)
7. Rigid body (RIGU) restrains
 O10A, Cu1B, O9B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
8. Others
 Sof(Cu1B)=Sof(O9B)=1-FVAR(1)
 Sof(Cu1A)=Sof(O9A)=FVAR(1)
 Sof(Na1)=1-FVAR(2)
 Sof(K1)=FVAR(2)
 Fixed Sof: O10A(0.25)
9.a Riding coordinates:
 O9(H9A,H9B), O3W(H3WA,H3WB), O2W(H2WA,H2WB)
9.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cu1A Cu 0.40176(6) 0.44434(6) 1.05073(12) 0.0363(4) Uani 0.720(3) 1 d . U P A 1
Cu1B Cu 0.39622(14) 0.44308(14) 0.9236(3) 0.0277(10) Uani 0.280(3) 1 d . U P A
2
B2 B 0.2371(3) 0.4311(3) 0.9915(7) 0.0226(13) Uani 1 1 d . . . . .
B5 B 0.2937(4) 0.5580(4) 1.0037(9) 0.0324(16) Uani 1 1 d . U . . .
B4 B 0.3037(3) 0.3155(4) 0.9809(7) 0.0266(15) Uani 1 1 d . . . . .
B3 B 0.2211(5) 0.3494(5) 0.8110(8) 0.0392(19) Uani 1 1 d D . . . .
B1 B 0.2050(5) 0.3343(4) 1.1392(8) 0.0329(17) Uani 1 1 d . . . . .
O6 O 0.3109(2) 0.3956(2) 0.9968(5) 0.0306(10) Uani 1 1 d . . . . .
O7 O 0.2392(2) 0.5091(2) 1.0011(5) 0.0334(10) Uani 1 1 d . . . . .
O8 O 0.2737(2) 0.6307(2) 1.0087(6) 0.0359(12) Uani 1 1 d . . . . .
O4 O 0.2040(3) 0.4125(3) 0.8670(5) 0.0358(12) Uani 1 1 d . . . . .
O2 O 0.2562(2) 0.2887(2) 1.0870(4) 0.0294(10) Uani 1 1 d . . . . .
O9B O 0.3595(10) 0.5442(9) 0.930(2) 0.033(4) Uani 0.280(3) 1 d . U P A 2
O3 O 0.1905(3) 0.4018(3) 1.0900(5) 0.0359(12) Uani 1 1 d . . . . .
O1 O 0.1626(4) 0.3129(3) 1.2379(6) 0.0529(16) Uani 1 1 d . . . . .
H1 H 0.170240 0.269382 1.253048 0.079 Uiso 1 1 calc R U . . .
O5 O 0.1892(5) 0.3343(4) 0.6945(6) 0.070(2) Uani 1 1 d D . . . .
H5 H 0.204(6) 0.294(4) 0.665(7) 0.104 Uiso 1 1 d D U . . .
O12 O 0.2691(3) 0.2994(2) 0.8623(4) 0.0320(11) Uani 1 1 d . . . . .
K1 K 0.10980(17) 0.39244(12) 0.4731(3) 0.0674(12) Uani 0.54(2) 1 d . . P . .
O9 O 0.0672(13) 0.5427(5) 0.5267(14) 0.223(10) Uani 1 1 d . . . . .
H9A H 0.026469 0.563257 0.509888 0.335 Uiso 1 1 d R U . . .
H9B H 0.092599 0.575557 0.490138 0.335 Uiso 1 1 d R U . . .
O3W O 0.1402(10) 0.5087(6) 1.2584(12) 0.172(7) Uani 1 1 d . . . . .
H3WA H 0.123312 0.552006 1.265634 0.258 Uiso 1 1 d R U . . .
H3WB H 0.158832 0.507496 1.185244 0.258 Uiso 1 1 d R U . . .
O2W O 0.1273(13) 0.5304(9) 0.7673(18) 0.233(11) Uani 1 1 d . . . . .
H2WA H 0.145663 0.492849 0.803134 0.349 Uiso 1 1 d R U . . .
H2WB H 0.155963 0.565369 0.787034 0.349 Uiso 1 1 d R U . . .
O9A O 0.3633(4) 0.5384(4) 1.0240(14) 0.066(3) Uani 0.720(3) 1 d . U P A 1
O10A O 0.500000 0.500000 0.9154(12) 0.031(3) Uani 0.5 2 d S TU P A 2
Na1 Na 0.10980(17) 0.39244(12) 0.4731(3) 0.0674(12) Uani 0.46(2) 1 d . . P . .


_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
Cu1A O6 1.963(4) . ?
Cu1A O9A 1.870(7) . ?
Cu1A O9A 1.999(8) 4_657 ?
Cu1B O6 1.941(5) . ?
Cu1B O9B 2.436(19) 4_657 ?
Cu1B O9B 1.959(16) . ?
Cu1B O10A 2.156(3) . ?
B2 O6 1.491(7) . ?
B2 O7 1.424(8) . ?
B2 O4 1.498(9) . ?
B2 O3 1.451(8) . ?
B5 O7 1.332(8) . ?
B5 O8 1.374(8) . ?
B5 O9B 1.46(2) . ?
B5 K1 3.524(7) 8_556 ?
B5 O9A 1.335(11) . ?
B4 O6 1.473(8) . ?
B4 O8 1.420(8) 4_657 ?
B4 O2 1.505(8) . ?
B4 O12 1.443(9) . ?
B3 O4 1.332(10) . ?
B3 O5 1.399(11) . ?
B3 O12 1.375(10) . ?
B1 O2 1.366(9) . ?
B1 O3 1.361(9) . ?
B1 O1 1.362(10) . ?
O7 K1 3.028(5) 8_556 ?
O8 K1 3.053(5) 8_556 ?
O1 H1 0.8200 . ?
O1 K1 3.053(6) 1_556 ?
O5 H5 0.843(15) . ?
O5 Na1 2.963(6) . ?
O9 H9A 0.8496 . ?
O9 H9B 0.8497 . ?
O9 Na1 2.899(12) . ?
O3W H3WA 0.8502 . ?
O3W H3WB 0.8505 . ?
O2W H2WA 0.8502 . ?
O2W H2WB 0.8493 . ?
O10A O10A 1.81(3) 2_567 ?

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
O6 Cu1A O9A 90.5(3) . 4_657 ?
O9A Cu1A O6 93.1(3) . . ?
O9A Cu1A O9A 144.9(2) . 4_657 ?
O6 Cu1B O9B 97.6(6) . . ?
O6 Cu1B O9B 79.6(4) . 4_657 ?
O6 Cu1B O10A 158.6(4) . . ?
O9B Cu1B O10A 81.3(6) . . ?
O6 B2 O4 107.3(5) . . ?
O7 B2 O6 113.9(5) . . ?
O7 B2 O4 107.4(5) . . ?
O7 B2 O3 109.3(5) . . ?
O3 B2 O6 109.8(5) . . ?
O3 B2 O4 108.9(5) . . ?
O7 B5 O8 116.5(6) . . ?
O7 B5 O9B 119.1(9) . . ?
O7 B5 K1 57.6(3) . 8_556 ?
O7 B5 O9A 122.1(6) . . ?
O8 B5 O9B 113.9(9) . . ?
O8 B5 K1 59.0(3) . 8_556 ?
O9A B5 O8 120.2(6) . . ?
O9A B5 K1 166.6(8) . 8_556 ?
O6 B4 O2 106.6(5) . . ?
O8 B4 O6 116.5(5) 4_657 . ?
O8 B4 O2 104.5(5) 4_657 . ?
O8 B4 O12 109.0(5) 4_657 . ?
O12 B4 O6 109.9(5) . . ?
O12 B4 O2 110.0(5) . . ?
O4 B3 O5 118.0(7) . . ?
O4 B3 O12 122.7(7) . . ?
O12 B3 O5 119.2(7) . . ?
O3 B1 O2 121.5(7) . . ?
O3 B1 O1 116.5(6) . . ?
O1 B1 O2 121.8(6) . . ?
B2 O6 Cu1A 125.0(4) . . ?
B2 O6 Cu1B 120.8(4) . . ?
B4 O6 Cu1A 123.7(3) . . ?
B4 O6 Cu1B 117.7(4) . . ?
B4 O6 B2 110.1(4) . . ?
B2 O7 K1 126.1(3) . 8_556 ?
B5 O7 B2 133.4(5) . . ?
B5 O7 K1 100.5(4) . 8_556 ?
B5 O8 B4 132.1(5) . 2_567 ?
B5 O8 K1 98.3(4) . 8_556 ?
B4 O8 K1 129.1(4) 2_567 8_556 ?
B3 O4 B2 119.9(5) . . ?
B1 O2 B4 120.1(5) . . ?
B5 O9B Cu1B 117.4(12) . . ?
B5 O9B Cu1B 95.2(11) . 2_567 ?
B1 O3 B2 119.9(5) . . ?
B1 O1 H1 109.5 . . ?
B1 O1 K1 132.7(5) . 1_556 ?
K1 O1 H1 110.4 1_556 . ?
B3 O5 H5 112(3) . . ?
B3 O5 Na1 147.2(5) . . ?
Na1 O5 H5 99(4) . . ?
B3 O12 B4 119.5(5) . . ?
H9A O9 H9B 93.9 . . ?
Na1 O9 H9A 127.3 . . ?
Na1 O9 H9B 115.3 . . ?
K1 O3W K1 158.2(7) 8_556 1_556 ?
K1 O3W H3WA 57.2 8_556 . ?
K1 O3W H3WA 119.3 1_556 . ?
K1 O3W H3WB 50.8 8_556 . ?
K1 O3W H3WB 135.8 1_556 . ?
H3WA O3W H3WB 104.5 . . ?
K1 O2W H2WA 91.1 8_556 . ?
K1 O2W H2WB 60.5 8_556 . ?
H2WA O2W H2WB 104.5 . . ?
Cu1A O9A Cu1A 106.5(3) . 2_567 ?
B5 O9A Cu1A 128.6(5) . . ?
B5 O9A Cu1A 119.3(7) . 2_567 ?
Cu1B O10A Cu1B 175.3(7) . 3_665 ?
O10A O10A Cu1B 87.7(3) 2_567 . ?
O10A O10A Cu1B 87.7(4) 2_567 3_665 ?
O9 Na1 O5 108.0(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
O6 Cu1A O9A Cu1A -140.2(6) . . . 2_567 ?
O6 Cu1A O9A B5 12.8(13) . . . . ?
O6 B2 O7 B5 6.4(11) . . . . ?
O6 B2 O7 K1 -172.4(4) . . . 8_556 ?
O6 B2 O4 B3 30.1(8) . . . . ?
O6 B2 O3 B1 -23.5(9) . . . . ?
O6 B4 O2 B1 28.3(8) . . . . ?
O6 B4 O12 B3 -28.5(8) . . . . ?
O7 B2 O6 Cu1A 14.0(8) . . . . ?
O7 B2 O6 Cu1B -34.8(8) . . . . ?
O7 B2 O6 B4 -177.6(5) . . . . ?
O7 B2 O4 B3 152.9(7) . . . . ?
O7 B2 O3 B1 -149.1(6) . . . . ?
O7 B5 O8 B4 176.2(7) . . . 2_567 ?
O7 B5 O8 K1 3.6(8) . . . 8_556 ?
O7 B5 O9B Cu1B -147.2(7) . . . 2_567 ?
O7 B5 O9B Cu1B -39.6(17) . . . . ?
O7 B5 O9A Cu1A 150.7(7) . . . 2_567 ?
O7 B5 O9A Cu1A 0.7(18) . . . . ?
O8 B5 O7 B2 177.4(7) . . . . ?
O8 B5 O7 K1 -3.6(8) . . . 8_556 ?
O8 B5 O9B Cu1B 176.7(9) . . . . ?
O8 B5 O9B Cu1B 69.1(10) . . . 2_567 ?
O8 B5 O9A Cu1A -41.9(14) . . . 2_567 ?
O8 B5 O9A Cu1A 168.1(9) . . . . ?
O8 B4 O6 Cu1A -7.8(8) 4_657 . . . ?
O8 B4 O6 Cu1B 39.5(8) 4_657 . . . ?
O8 B4 O6 B2 -176.4(6) 4_657 . . . ?
O8 B4 O2 B1 152.3(6) 4_657 . . . ?
O8 B4 O12 B3 -157.3(6) 4_657 . . . ?
O4 B2 O6 Cu1A 132.7(4) . . . . ?
O4 B2 O6 Cu1B 83.9(5) . . . . ?
O4 B2 O6 B4 -58.9(6) . . . . ?
O4 B2 O7 B5 -112.3(8) . . . . ?
O4 B2 O7 K1 68.9(6) . . . 8_556 ?
O4 B2 O3 B1 93.8(7) . . . . ?
O4 B3 O5 Na1 16.0(18) . . . . ?
O4 B3 O12 B4 -0.9(12) . . . . ?
O2 B4 O6 Cu1A 108.4(5) . . . . ?
O2 B4 O6 Cu1B 155.7(4) . . . . ?
O2 B4 O6 B2 -60.2(7) . . . . ?
O2 B4 O12 B3 88.6(7) . . . . ?
O2 B1 O3 B2 -9.0(11) . . . . ?
O2 B1 O1 K1 140.2(6) . . . 1_556 ?
O9B B5 O7 B2 34.6(15) . . . . ?
O9B B5 O7 K1 -146.4(10) . . . 8_556 ?
O9B B5 O8 B4 -39.2(14) . . . 2_567 ?
O9B B5 O8 K1 148.2(10) . . . 8_556 ?
O3 B2 O6 Cu1A -109.0(5) . . . . ?
O3 B2 O6 Cu1B -157.8(4) . . . . ?
O3 B2 O6 B4 59.4(7) . . . . ?
O3 B2 O7 B5 129.7(8) . . . . ?
O3 B2 O7 K1 -49.1(7) . . . 8_556 ?
O3 B2 O4 B3 -88.8(7) . . . . ?
O3 B1 O2 B4 6.3(11) . . . . ?
O3 B1 O1 K1 -43.7(11) . . . 1_556 ?
O1 B1 O2 B4 -177.8(7) . . . . ?
O1 B1 O3 B2 175.0(7) . . . . ?
O5 B3 O4 B2 -179.7(8) . . . . ?
O5 B3 O12 B4 178.4(8) . . . . ?
O12 B4 O6 Cu1A -132.4(4) . . . . ?
O12 B4 O6 Cu1B -85.1(5) . . . . ?
O12 B4 O6 B2 59.0(7) . . . . ?
O12 B4 O2 B1 -90.8(7) . . . . ?
O12 B3 O4 B2 -0.4(12) . . . . ?
O12 B3 O5 Na1 -163.3(8) . . . . ?
K1 B5 O7 B2 -179.0(9) 8_556 . . . ?
K1 B5 O8 B4 172.6(9) 8_556 . . 2_567 ?
K1 B5 O9B Cu1B 137.8(12) 8_556 . . 2_567 ?
K1 B5 O9B Cu1B -114.6(14) 8_556 . . . ?
K1 B5 O9A Cu1A 86(2) 8_556 . . . ?
K1 B5 O9A Cu1A -124.5(19) 8_556 . . 2_567 ?
O9A Cu1A O9A Cu1A -44.9(8) 4_657 . . 2_567 ?
O9A Cu1A O9A B5 108.1(13) 4_657 . . . ?
O9A B5 O7 B2 -14.8(15) . . . . ?
O9A B5 O7 K1 164.2(10) . . . 8_556 ?
O9A B5 O8 B4 8.1(15) . . . 2_567 ?
O9A B5 O8 K1 -164.5(10) . . . 8_556 ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 182 electrons were 
found in a volume of 1114Å³ in 1 void per unit cell. 
This is consistent with the presence of 9[H2O] per Formula Unit 
which account for 180 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 557.2 90.6 '9 water'
2 0.500 0.500 0.500 557.2 90.6 '9 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.42(3)
2 0.58(3)

####################################################################### 
# 
# 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_j
_database_code_depnum_ccdc_archive 'CCDC 2003899'
loop_
_audit_author_name
_audit_author_address
'Zhiyu Jia'
;BIT
China
;
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;
_audit_creation_date             2020-06-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'B5 Cu H7 K0.572 O12.75 Rb0.428, 1.25[H2O]'
_chemical_formula_sum            'B5 H9.50 Cu K0.57 O14 Rb0.43'
_chemical_formula_weight         410.20
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
O O 0.0106 0.0060 '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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   18.1602(6)
_cell_length_b                   18.1602(6)
_cell_length_c                   10.5963(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3494.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3981
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8930
_cell_measurement_theta_min      4.1970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.627
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1618
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12430
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_min         3.548
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.892
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                2868
_reflns_number_total             3581
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'SADABS (University of Gottingen, 1996)'
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3581
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0999P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1681
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.54(3)
 0.46(3)
2. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups, H9 of O9
 At 1.2 times of:
  H5 of O5
3. Shared sites
{Rb1, K1}
4. Uiso/Uaniso restraints and constraints
Cu1B \\sim O10B \\sim B2 \\sim O10A \\sim Cu1A: within 2A with sigma of 0.05
and sigma for terminal atoms of 0.05 within 2A
Uanis(O10A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(O13) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(O14) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(Rb1) = Uanis(K1)
5. Rigid body (RIGU) restrains
 Cu1B, O10B, B2, O10A, Cu1A
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.01
6. Others
 Sof(Cu1A)=Sof(O10A)=1-FVAR(1)
 Sof(Cu1B)=Sof(O10B)=FVAR(1)
 Sof(K1)=1-FVAR(2)
 Sof(Rb1)=FVAR(2)
 Fixed Sof: O11(0.25) O13(0.5) H13A(0.5) H13B(0.5)
7.a Riding coordinates:
 O9(H9), O5(H5), O12(H12A,H12B), O14(H14A,H14B), O13(H13A,H13B)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cu1B Cu 0.09916(6) 0.55590(6) 0.80379(13) 0.0336(4) Uani 0.693(3) 1 d . U P A 1
K1 K 0.38924(9) 0.60776(7) 0.22641(17) 0.0717(7) Uani 0.572(10) 1 d . . P B 4
Cu1A Cu 0.10312(12) 0.55607(13) 0.6745(3) 0.0329(10) Uani 0.307(3) 1 d . U P A
2
O2 O 0.2256(2) 0.3685(2) 0.7554(6) 0.0377(12) Uani 1 1 d . . . . .
O1 O 0.1038(2) 0.3109(2) 0.7521(6) 0.0316(11) Uani 1 1 d . . . . .
O8 O 0.2449(3) 0.7100(2) 0.8385(5) 0.0352(12) Uani 1 1 d . . . . .
O3 O 0.2616(2) 0.4896(2) 0.7555(6) 0.0385(12) Uani 1 1 d . . . . .
O4 O 0.2960(3) 0.5868(3) 0.6174(5) 0.0419(13) Uani 1 1 d . . . . .
O7 O 0.3092(3) 0.5978(2) 0.8409(5) 0.0369(13) Uani 1 1 d . . . . .
O6 O 0.2312(3) 0.7000(3) 0.6136(5) 0.0377(12) Uani 1 1 d . . . . .
O9 O 0.3365(4) 0.6872(4) 0.9916(8) 0.068(2) Uani 1 1 d . . . . .
H9 H 0.310216 0.729508 1.024478 0.102 Uiso 1 1 d R U . . .
O10A O 0.1415(10) 0.4588(10) 0.692(2) 0.041(5) Uani 0.307(3) 1 d . U P A 2
O5 O 0.3130(5) 0.6668(3) 0.4495(7) 0.076(2) Uani 1 1 d . . . . .
H5 H 0.310490 0.717673 0.440289 0.091 Uiso 1 1 d R U . B .
B2 B 0.2070(4) 0.4403(3) 0.7578(11) 0.039(2) Uani 1 1 d . U . . .
B00F B 0.2949(4) 0.6663(4) 0.8895(8) 0.0320(17) Uani 1 1 d . . . . .
O11 O 0.000000 0.500000 0.8420(14) 0.034(3) Uani 0.5 2 d S T P . .
B3 B 0.2631(4) 0.5675(3) 0.7412(9) 0.0287(15) Uani 1 1 d . . . . .
B1 B 0.1841(3) 0.3030(3) 0.7634(8) 0.0271(15) Uani 1 1 d . . . . .
B4 B 0.2806(6) 0.6495(5) 0.5636(10) 0.046(2) Uani 1 1 d . . . . .
O12 O 0.3393(11) 0.4914(5) 0.0370(13) 0.204(10) Uani 1 1 d . . . . .
H12A H 0.308017 0.522012 -0.025867 0.307 Uiso 1 1 d R U . B .
H12B H 0.309897 0.454102 0.060793 0.307 Uiso 1 1 d R U . . .
O14 O 0.4727(10) 0.6293(14) 0.483(2) 0.244(10) Uani 1 1 d . U . . .
H14A H 0.514503 0.667969 0.479553 0.367 Uiso 1 1 d R U . B .
H14B H 0.503053 0.584339 0.511403 0.367 Uiso 1 1 d R U . . .
O10B O 0.1375(4) 0.4603(4) 0.7844(14) 0.059(3) Uani 0.693(3) 1 d . U P A 1
O13 O 0.4403(12) 0.4543(6) 0.273(2) 0.114(7) Uani 0.5 1 d . U P B -1
H13A H 0.488359 0.448228 0.234628 0.172 Uiso 0.5 1 d R U P B -1
H13B H 0.406929 0.422128 0.227578 0.172 Uiso 0.5 1 d R U P B -1
Rb1 Rb 0.38924(9) 0.60776(7) 0.22641(17) 0.0717(7) Uani 0.428(10) 1 d . . P B .


_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
Cu1B O1 1.943(4) 8_556 ?
Cu1B O11 2.107(3) . ?
Cu1B O10B 1.881(7) . ?
Cu1B O10B 2.059(9) 8_556 ?
Cu1A O1 1.948(5) 8_556 ?
Cu1A O10A 2.381(19) 8_556 ?
Cu1A O10A 1.908(18) . ?
Cu1A O11 2.139(3) 7_456 ?
O2 B2 1.347(8) . ?
O2 B1 1.412(7) . ?
O1 B3 1.499(7) 7_456 ?
O1 B1 1.470(7) . ?
O8 B00F 1.321(9) . ?
O8 B1 1.465(9) 8_556 ?
O3 B2 1.336(8) . ?
O3 B3 1.423(7) . ?
O4 B3 1.484(10) . ?
O4 B4 1.304(10) . ?
O7 B00F 1.372(9) . ?
O7 B3 1.456(9) . ?
O6 B1 1.472(9) 8_556 ?
O6 B4 1.390(10) . ?
O9 H9 0.9696 . ?
O9 B00F 1.373(10) . ?
O10A B2 1.42(2) . ?
O5 H5 0.9299 . ?
O5 B4 1.380(11) . ?
O5 Rb1 2.943(6) . ?
B2 O10B 1.343(10) . ?
O12 H12A 1.0371 . ?
O12 H12B 0.8982 . ?
O12 Rb1 3.487(17) 4_655 ?
O12 Rb1 3.052(11) . ?
O14 H14A 1.0344 . ?
O14 H14B 1.0307 . ?
O14 Rb1 3.14(2) . ?
O13 H13A 0.9700 . ?
O13 H13B 0.9702 . ?
O13 Rb1 2.979(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1B O11 173.2(4) 8_556 . ?
O1 Cu1B O10B 88.9(3) 8_556 8_556 ?
O10B Cu1B O1 93.9(3) . 8_556 ?
O10B Cu1B O11 89.2(3) 8_556 . ?
O10B Cu1B O11 83.9(2) . . ?
O10B Cu1B O10B 144.0(2) . 8_556 ?
O1 Cu1A O10A 81.5(5) 8_556 8_556 ?
O1 Cu1A O11 161.2(5) 8_556 7_456 ?
O10A Cu1A O1 94.6(6) . 8_556 ?
O10A Cu1A O10A 135.9(5) . 8_556 ?
O10A Cu1A O11 83.5(6) . 7_456 ?
O11 Cu1A O10A 86.9(5) 7_456 8_556 ?
B2 O2 K1 97.4(3) . 4_656 ?
B2 O2 B1 132.9(5) . . ?
B1 O2 K1 129.0(3) . 4_656 ?
Cu1B O1 Cu1A 41.28(12) 7_456 7_456 ?
B3 O1 Cu1B 124.8(3) 7_456 7_456 ?
B3 O1 Cu1A 120.2(4) 7_456 7_456 ?
B1 O1 Cu1B 123.5(3) . 7_456 ?
B1 O1 Cu1A 119.2(4) . 7_456 ?
B1 O1 B3 110.2(4) . 7_456 ?
B00F O8 B1 121.0(5) . 8_556 ?
B2 O3 K1 100.3(3) . 4_656 ?
B2 O3 B3 133.0(5) . . ?
B3 O3 K1 126.6(3) . 4_656 ?
B4 O4 B3 120.5(6) . . ?
B00F O7 B3 120.5(5) . . ?
B4 O6 B1 118.7(6) . 8_556 ?
K1 O9 H9 103.8 1_556 . ?
B00F O9 K1 133.6(5) . 1_556 ?
B00F O9 H9 103.4 . . ?
Cu1A O10A Cu1A 104.9(8) . 7_456 ?
B2 O10A Cu1A 125.1(13) . . ?
B2 O10A Cu1A 98.2(11) . 7_456 ?
B4 O5 H5 107.4 . . ?
B4 O5 Rb1 145.1(5) . . ?
Rb1 O5 H5 107.5 . . ?
O2 B2 K1 60.1(3) . 4_656 ?
O2 B2 O10A 115.5(10) . . ?
O3 B2 K1 57.6(3) . 4_656 ?
O3 B2 O2 117.5(5) . . ?
O3 B2 O10A 117.0(10) . . ?
O3 B2 O10B 121.3(6) . . ?
O10A B2 K1 153.3(10) . 4_656 ?
O10B B2 K1 165.1(9) . 4_656 ?
O10B B2 O2 120.2(6) . . ?
O8 B00F O7 121.5(7) . . ?
O8 B00F O9 122.3(7) . . ?
O7 B00F O9 116.2(6) . . ?
Cu1B O11 Cu1B 157.8(8) 2_565 . ?
Cu1B O11 Cu1A 89.95(13) 2_565 8_556 ?
Cu1B O11 Cu1A 88.24(13) . 8_556 ?
Cu1B O11 Cu1A 88.24(13) 2_565 7_456 ?
Cu1B O11 Cu1A 89.95(13) . 7_456 ?
Cu1A O11 Cu1A 170.6(8) 7_456 8_556 ?
O3 B3 O1 114.6(5) . 8_556 ?
O3 B3 O4 109.7(6) . . ?
O3 B3 O7 108.0(6) . . ?
O4 B3 O1 107.4(6) . 8_556 ?
O7 B3 O1 108.3(6) . 8_556 ?
O7 B3 O4 108.7(5) . . ?
O2 B1 O1 116.2(5) . . ?
O2 B1 O8 106.5(5) . 7_456 ?
O2 B1 O6 107.7(6) . 7_456 ?
O1 B1 O6 108.0(5) . 7_456 ?
O8 B1 O1 108.5(6) 7_456 . ?
O8 B1 O6 109.8(5) 7_456 7_456 ?
O4 B4 O6 123.2(8) . . ?
O4 B4 O5 119.5(7) . . ?
O5 B4 O6 117.3(7) . . ?
H12A O12 H12B 105.0 . . ?
Rb1 O12 H12A 102.4 . . ?
Rb1 O12 H12A 85.5 4_655 . ?
Rb1 O12 H12B 89.3 4_655 . ?
Rb1 O12 H12B 120.9 . . ?
Rb1 O12 Rb1 144.4(7) . 4_655 ?
H14A O14 H14B 98.9 . . ?
Rb1 O14 H14A 114.1 . . ?
Rb1 O14 H14B 114.4 . . ?
Cu1B O10B Cu1B 105.5(4) . 7_456 ?
B2 O10B Cu1B 116.0(7) . 7_456 ?
B2 O10B Cu1B 128.4(5) . . ?
H13A O13 H13B 106.5 . . ?
Rb1 O13 H13A 108.4 . . ?
Rb1 O13 H13B 106.6 . . ?
O2 Rb1 B2 22.47(13) 3_566 3_566 ?
O2 Rb1 O12 81.0(3) 3_566 3_565 ?
O2 Rb1 O14 83.2(5) 3_566 . ?
O3 Rb1 O2 44.52(11) 3_566 3_566 ?
O3 Rb1 O9 82.42(18) 3_566 1_554 ?
O3 Rb1 B2 22.10(13) 3_566 3_566 ?
O3 Rb1 O12 140.4(4) 3_566 . ?
O3 Rb1 O12 60.6(3) 3_566 3_565 ?
O3 Rb1 O14 63.4(4) 3_566 . ?
O9 Rb1 O2 62.72(16) 1_554 3_566 ?
O9 Rb1 B2 70.4(2) 1_554 3_566 ?
O9 Rb1 O12 72.3(2) 1_554 . ?
O9 Rb1 O12 51.7(3) 1_554 3_565 ?
O9 Rb1 O14 143.6(4) 1_554 . ?
O5 Rb1 O2 61.99(16) . 3_566 ?
O5 Rb1 O3 86.92(19) . 3_566 ?
O5 Rb1 O9 109.72(18) . 1_554 ?
O5 Rb1 B2 74.7(2) . 3_566 ?
O5 Rb1 O12 129.8(5) . . ?
O5 Rb1 O12 142.5(3) . 3_565 ?
O5 Rb1 O14 59.0(5) . . ?
O5 Rb1 O13 110.7(5) . . ?
O12 Rb1 O2 133.7(2) . 3_566 ?
O12 Rb1 B2 68.4(3) 3_565 3_566 ?
O12 Rb1 B2 141.0(3) . 3_566 ?
O12 Rb1 O12 79.8(5) . 3_565 ?
O12 Rb1 O14 143.1(5) . . ?
O14 Rb1 B2 73.1(5) . 3_566 ?
O14 Rb1 O12 113.7(3) . 3_565 ?
O13 Rb1 O2 162.7(4) . 3_566 ?
O13 Rb1 O3 122.7(4) . 3_566 ?
O13 Rb1 O9 132.8(5) . 1_554 ?
O13 Rb1 B2 144.1(4) . 3_566 ?
O13 Rb1 O12 63.5(5) . . ?
O13 Rb1 O12 103.0(5) . 3_565 ?
O13 Rb1 O14 79.8(7) . . ?

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
Cu1B O1 B1 O2 12.0(10) 7_456 . . . ?
Cu1B O1 B1 O8 -107.9(5) 7_456 . . 7_456 ?
Cu1B O1 B1 O6 133.1(5) 7_456 . . 7_456 ?
K1 O2 B2 O3 5.5(10) 4_656 . . . ?
K1 O2 B1 O1 179.5(4) 4_656 . . . ?
K1 O2 B1 O8 -59.5(8) 4_656 . . 7_456 ?
K1 O2 B1 O6 58.2(7) 4_656 . . 7_456 ?
K1 O3 B2 O2 -5.7(10) 4_656 . . . ?
K1 O3 B3 O1 -174.2(4) 4_656 . . 8_556 ?
K1 O3 B3 O4 65.0(7) 4_656 . . . ?
K1 O3 B3 O7 -53.3(8) 4_656 . . . ?
K1 O9 B00F O8 140.2(6) 1_556 . . . ?
K1 O9 B00F O7 -41.2(12) 1_556 . . . ?
Cu1A O1 B1 O2 -36.5(9) 7_456 . . . ?
Cu1A O1 B1 O8 -156.4(4) 7_456 . . 7_456 ?
Cu1A O1 B1 O6 84.6(5) 7_456 . . 7_456 ?
Cu1A O10A B2 O2 67.4(11) 7_456 . . . ?
Cu1A O10A B2 O2 -177.9(11) . . . . ?
Cu1A O10A B2 O3 -33.1(19) . . . . ?
Cu1A O10A B2 O3 -147.8(8) 7_456 . . . ?
O2 B2 O10B Cu1B -44.3(14) . . . 7_456 ?
O2 B2 O10B Cu1B 175.7(9) . . . . ?
O1 Cu1B O10B Cu1B -135.3(5) 8_556 . . 7_456 ?
O1 Cu1B O10B B2 7.8(13) 8_556 . . . ?
O3 B2 O10B Cu1B 147.8(8) . . . 7_456 ?
O3 B2 O10B Cu1B 7.9(19) . . . . ?
B2 O2 B1 O1 11.6(14) . . . . ?
B2 O2 B1 O8 132.6(10) . . . 7_456 ?
B2 O2 B1 O6 -109.6(10) . . . 7_456 ?
B2 O3 B3 O1 10.1(14) . . . 8_556 ?
B2 O3 B3 O4 -110.7(10) . . . . ?
B2 O3 B3 O7 131.0(10) . . . . ?
B00F O7 B3 O1 -24.2(9) . . . 8_556 ?
B00F O7 B3 O3 -148.9(6) . . . . ?
B00F O7 B3 O4 92.2(8) . . . . ?
O11 Cu1B O10B Cu1B 38.2(6) . . . 7_456 ?
O11 Cu1B O10B B2 -178.6(14) . . . . ?
B3 O1 B1 O2 178.4(7) 7_456 . . . ?
B3 O1 B1 O8 58.5(7) 7_456 . . 7_456 ?
B3 O1 B1 O6 -60.5(7) 7_456 . . 7_456 ?
B3 O3 B2 K1 176.5(11) . . . 4_656 ?
B3 O3 B2 O2 170.9(8) . . . . ?
B3 O3 B2 O10A 26.7(17) . . . . ?
B3 O3 B2 O10B -21.0(18) . . . . ?
B3 O4 B4 O6 -2.9(13) . . . . ?
B3 O4 B4 O5 178.8(8) . . . . ?
B3 O7 B00F O8 -7.8(11) . . . . ?
B3 O7 B00F O9 173.6(7) . . . . ?
B1 O2 B2 K1 170.5(11) . . . 4_656 ?
B1 O2 B2 O3 176.0(8) . . . . ?
B1 O2 B2 O10A -39.3(17) . . . . ?
B1 O2 B2 O10B 7.7(17) . . . . ?
B1 O8 B00F O7 6.7(11) 8_556 . . . ?
B1 O8 B00F O9 -174.7(8) 8_556 . . . ?
B1 O6 B4 O4 3.1(13) 8_556 . . . ?
B1 O6 B4 O5 -178.6(8) 8_556 . . . ?
B4 O4 B3 O1 30.7(9) . . . 8_556 ?
B4 O4 B3 O3 155.8(7) . . . . ?
B4 O4 B3 O7 -86.3(8) . . . . ?
O10B Cu1B O10B Cu1B -41.8(6) 8_556 . . 7_456 ?
O10B Cu1B O10B B2 101.3(15) 8_556 . . . ?
Rb1 O5 B4 O4 18.9(19) . . . . ?
Rb1 O5 B4 O6 -159.5(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 94 electrons were 
found in a volume of 1076Å³ in 1 void per unit cell. 
This is consistent with the presence of  5[H2O] per Formula Unit 
which account for 100 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.250 537.9 46.8 '5 water'
2 0.500 0.000 0.750 537.9 46.8 '5 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.54(3)
2 0.46(3)

