# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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. 
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data_ncs-coll
_database_code_depnum_ccdc_archive 'CCDC 2412559'
loop_
_audit_author_name
_audit_author_address
'Muhammad Mujahid Iqbal'
;University of Chinese Academy of Sciences
Pakistan
;
_audit_update_record             
;
2026-03-27 deposited with the CCDC.	2026-04-09 downloaded from the CCDC.
;
_audit_creation_date             2026-03-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H6 K3 Na O14 Rb1.8, 0.2(Rb)'
_chemical_formula_sum            'C4 H6 K3 Na O14 Rb2'
_chemical_formula_weight         589.32
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.0676(11)
_cell_length_b                   19.320(3)
_cell_length_c                   5.5570(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     758.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8988
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.07
_shelx_estimated_absorpt_T_max   0.626
_shelx_estimated_absorpt_T_min   0.472
_exptl_absorpt_coefficient_mu    7.372
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1027 before and 0.0764 after correction.
The Ratio of minimum to maximum transmission is 0.6839.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            16749
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         2.108
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_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_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.650
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                1679
_reflns_number_total             1736
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.015(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1736
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0220
_refine_ls_restrained_S_all      1.135
_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)+(0.0213P)²+0.5233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0565
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.985(13)
 0.015(13)
2. Fixed Uiso
 At 1.5 times of:
  All O(H,H,H) groups
3. Shared sites
{K1, Rb1}
{K2, Rb2}
{Rb3, K3}
4. Uiso/Uaniso restraints and constraints
Uanis(K1) = Uanis(Rb1)
Uanis(K2) = Uanis(Rb2)
Uanis(Rb3) = Uanis(K3)
5. Others
 Fixed Sof: K1(0.4) K2(0.9) K3(0.2) Rb1(0.1) Rb2(0.1) Rb3(0.8)
6.a Riding coordinates:
 O7(H2), O7(H7A,H7B)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_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
Na1 Na 0.000000 0.500000 -0.0666(4) 0.0221(4) Uani 1 2 d S T P A .
K1 K 0.500000 0.500000 0.9127(2) 0.0236(2) Uani 0.8 2 d S T P A 1
K2 K 0.15276(11) 0.59037(4) 0.43878(16) 0.02848(19) Uani 0.9 1 d . . P A 3
K3 K 0.81538(6) 0.68412(2) -0.09747(8) 0.02597(13) Uani 0.2 1 d . . P A 6
Rb1 Rb 0.500000 0.500000 0.9127(2) 0.0236(2) Uani 0.2 2 d S T P B 2
Rb2 Rb 0.15276(11) 0.59037(4) 0.43878(16) 0.02848(19) Uani 0.1 1 d . . P A 4
Rb3 Rb 0.81538(6) 0.68412(2) -0.09747(8) 0.02597(13) Uani 0.8 1 d . . P A 5
C1 C 0.2805(5) 0.43376(18) 0.4212(8) 0.0203(7) Uani 1 1 d . . . . .
C2 C 0.2901(5) 0.65022(18) -0.0658(7) 0.0201(7) Uani 1 1 d . . . . .
O1 O 0.2057(4) 0.45176(15) 0.6177(5) 0.0257(6) Uani 1 1 d . . . . .
O2 O 0.4474(5) 0.4025(2) 0.4379(7) 0.0441(9) Uani 1 1 d . . . . .
O3 O 0.2091(4) 0.44305(16) 0.2189(5) 0.0261(6) Uani 1 1 d . . . . .
O4 O 0.4321(4) 0.66220(15) 0.0742(6) 0.0315(7) Uani 1 1 d . . . . .
O5 O 0.1995(4) 0.59354(14) -0.0507(6) 0.0295(6) Uani 1 1 d . . . . .
O6 O 0.2418(4) 0.69667(15) -0.2177(6) 0.0278(6) Uani 1 1 d . . . . .
O7 O 0.5115(6) 0.77879(18) -0.3864(7) 0.0520(10) Uani 1 1 d . . . . .
H2 H 0.506168 0.385653 0.325152 0.078 Uiso 1 1 d R U . A .
H7A H 0.425398 0.749193 -0.357838 0.078 Uiso 1 1 d R U . . .
H7B H 0.483588 0.795023 -0.524058 0.078 Uiso 1 1 d R U . . .


_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
Na1 K1 3.5357(6) 1_454 ?
Na1 K2 3.431(2) 1_554 ?
Na1 K2 3.479(2) 2_565 ?
Na1 K2 3.431(2) 2_564 ?
Na1 K2 3.479(2) . ?
Na1 Rb2 3.479(2) . ?
Na1 O1 2.462(3) 2_564 ?
Na1 O1 2.462(3) 1_554 ?
Na1 O3 2.431(3) 2_565 ?
Na1 O3 2.431(3) . ?
Na1 O5 2.294(3) 2_565 ?
Na1 O5 2.294(3) . ?
K1 C2 3.262(3) 2_666 ?
K1 C2 3.262(3) 1_556 ?
K1 O1 2.808(3) . ?
K1 O1 2.808(3) 2_665 ?
K1 O2 3.263(4) . ?
K1 O2 3.263(4) 2_665 ?
K1 O3 2.887(3) 1_556 ?
K1 O3 2.887(3) 2_666 ?
K1 O4 3.295(3) 2_666 ?
K1 O4 3.295(3) 1_556 ?
K1 O5 2.796(3) 2_666 ?
K1 O5 2.796(3) 1_556 ?
K2 C1 3.099(4) 2_565 ?
K2 C2 3.140(4) 1_556 ?
K2 O1 2.841(3) 2_565 ?
K2 O1 2.881(3) . ?
K2 O2 2.829(3) 2_665 ?
K2 O3 2.907(3) 2_565 ?
K2 O3 3.123(3) . ?
K2 O4 3.151(3) . ?
K2 O5 2.741(3) . ?
K2 O5 2.857(3) 1_556 ?
K2 O6 2.874(3) 1_556 ?
K2 O7 2.733(3) 4_465 ?
K2 H2 2.535(4) 2_665 ?
K2 H7B 2.561(4) 4_465 ?
K3 C2 3.423(4) 1_655 ?
K3 C2 3.332(4) 4_565 ?
K3 O1 3.069(3) 2_664 ?
K3 O3 3.026(3) 2_665 ?
K3 O4 3.084(3) 4_565 ?
K3 O4 2.903(3) . ?
K3 O5 3.241(3) 1_655 ?
K3 O6 2.940(3) 4_565 ?
K3 O6 3.096(3) 1_655 ?
K3 O7 3.265(4) 4_564 ?
K3 O7 3.246(5) . ?
K3 O7 3.109(4) 4_565 ?
K3 H7B 2.449(4) 4_564 ?
Rb2 C1 3.099(4) 2_565 ?
Rb2 C2 3.140(4) 1_556 ?
Rb2 O1 2.881(3) . ?
Rb2 O1 2.841(3) 2_565 ?
Rb2 O2 2.829(3) 2_665 ?
Rb2 O3 2.907(3) 2_565 ?
Rb2 O3 3.123(3) . ?
Rb2 O4 3.151(3) . ?
Rb2 O5 2.857(3) 1_556 ?
Rb2 O5 2.741(3) . ?
Rb2 O6 2.874(3) 1_556 ?
Rb2 O7 2.733(3) 4_465 ?
Rb2 H2 2.535(4) 2_665 ?
Rb2 H7B 2.561(4) 4_465 ?
Rb3 C2 3.423(4) 1_655 ?
Rb3 C2 3.332(4) 4_565 ?
Rb3 O1 3.069(3) 2_664 ?
Rb3 O3 3.026(3) 2_665 ?
Rb3 O4 3.084(3) 4_565 ?
Rb3 O4 2.903(3) . ?
Rb3 O5 3.241(3) 1_655 ?
Rb3 O6 3.096(3) 1_655 ?
Rb3 O6 2.940(3) 4_565 ?
Rb3 O7 3.265(4) 4_564 ?
Rb3 O7 3.246(5) . ?
Rb3 O7 3.109(4) 4_565 ?
Rb3 H7B 2.449(4) 4_564 ?
C1 O1 1.262(5) . ?
C1 O2 1.329(5) . ?
C1 O3 1.245(5) . ?
C2 O4 1.291(5) . ?
C2 O5 1.271(4) . ?
C2 O6 1.279(5) . ?
O2 H2 0.8189 . ?
O7 H7A 0.8499 . ?
O7 H7B 0.8500 . ?

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
K2 Na1 K2 107.08(2) 1_554 . ?
K2 Na1 K2 179.41(5) 2_564 . ?
O1 Na1 K1 52.16(7) 2_564 1_454 ?
O1 Na1 K1 124.54(10) 1_554 1_454 ?
O1 Na1 K2 55.65(8) 1_554 1_554 ?
O1 Na1 K2 54.70(8) 1_554 2_564 ?
O1 Na1 K2 54.70(8) 2_564 1_554 ?
O1 Na1 K2 124.66(7) 1_554 2_565 ?
O1 Na1 K2 125.60(7) 2_564 2_565 ?
O1 Na1 K2 125.60(7) 1_554 . ?
O1 Na1 K2 124.66(7) 2_564 . ?
O1 Na1 K2 55.65(8) 2_564 2_564 ?
O1 Na1 Rb2 125.60(7) 1_554 . ?
O1 Na1 Rb2 124.66(7) 2_564 . ?
O1 Na1 O1 89.09(16) 2_564 1_554 ?
O3 Na1 K1 128.96(9) . 1_454 ?
O3 Na1 K1 54.11(7) 2_565 1_454 ?
O3 Na1 K2 118.93(8) 2_565 1_554 ?
O3 Na1 K2 124.18(8) 2_565 2_564 ?
O3 Na1 K2 55.58(8) 2_565 . ?
O3 Na1 K2 60.77(9) . . ?
O3 Na1 K2 55.58(8) . 2_565 ?
O3 Na1 K2 60.77(9) 2_565 2_565 ?
O3 Na1 K2 118.93(8) . 2_564 ?
O3 Na1 K2 124.18(8) . 1_554 ?
O3 Na1 Rb2 60.77(9) . . ?
O3 Na1 Rb2 55.58(8) 2_565 . ?
O3 Na1 O1 86.26(9) 2_565 2_564 ?
O3 Na1 O1 174.44(13) 2_565 1_554 ?
O3 Na1 O1 86.26(9) . 1_554 ?
O3 Na1 O1 174.44(13) . 2_564 ?
O3 Na1 O3 98.54(17) . 2_565 ?
O5 Na1 K1 52.18(8) 2_565 1_454 ?
O5 Na1 K1 128.00(8) . 1_454 ?
O5 Na1 K2 128.70(11) 2_565 1_554 ?
O5 Na1 K2 123.72(11) . 2_565 ?
O5 Na1 K2 123.72(11) 2_565 . ?
O5 Na1 K2 128.70(11) . 2_564 ?
O5 Na1 K2 51.88(9) . . ?
O5 Na1 K2 55.70(9) 2_565 2_564 ?
O5 Na1 K2 51.88(9) 2_565 2_565 ?
O5 Na1 K2 55.70(9) . 1_554 ?
O5 Na1 Rb2 123.72(11) 2_565 . ?
O5 Na1 Rb2 51.88(9) . . ?
O5 Na1 O1 87.86(11) 2_565 2_564 ?
O5 Na1 O1 95.29(11) . 2_564 ?
O5 Na1 O1 95.29(11) 2_565 1_554 ?
O5 Na1 O1 87.86(11) . 1_554 ?
O5 Na1 O3 87.58(11) 2_565 2_565 ?
O5 Na1 O3 89.54(11) . 2_565 ?
O5 Na1 O3 89.54(11) 2_565 . ?
O5 Na1 O3 87.58(11) . . ?
O5 Na1 O5 175.59(19) 2_565 . ?
C2 K1 C2 175.80(15) 1_556 2_666 ?
C2 K1 O2 64.39(9) 1_556 2_665 ?
C2 K1 O2 119.44(10) 1_556 . ?
C2 K1 O2 119.44(10) 2_666 2_665 ?
C2 K1 O2 64.39(9) 2_666 . ?
C2 K1 O4 154.50(9) 2_666 1_556 ?
C2 K1 O4 22.70(9) 2_666 2_666 ?
C2 K1 O4 22.70(9) 1_556 1_556 ?
C2 K1 O4 154.50(9) 1_556 2_666 ?
O1 K1 C2 88.85(9) 2_665 2_666 ?
O1 K1 C2 88.85(9) . 1_556 ?
O1 K1 C2 93.61(9) . 2_666 ?
O1 K1 C2 93.61(9) 2_665 1_556 ?
O1 K1 O1 108.54(12) . 2_665 ?
O1 K1 O2 78.68(10) . 2_665 ?
O1 K1 O2 41.57(8) 2_665 2_665 ?
O1 K1 O2 41.57(8) . . ?
O1 K1 O2 78.68(10) 2_665 . ?
O1 K1 O3 176.72(9) 2_665 1_556 ?
O1 K1 O3 176.72(9) . 2_666 ?
O1 K1 O3 71.95(8) . 1_556 ?
O1 K1 O3 71.95(8) 2_665 2_666 ?
O1 K1 O4 111.53(8) . 1_556 ?
O1 K1 O4 87.20(8) . 2_666 ?
O1 K1 O4 111.53(8) 2_665 2_666 ?
O1 K1 O4 87.20(8) 2_665 1_556 ?
O2 K1 O2 72.09(15) . 2_665 ?
O2 K1 O4 71.80(10) . 2_666 ?
O2 K1 O4 71.80(10) 2_665 1_556 ?
O2 K1 O4 138.83(9) . 1_556 ?
O2 K1 O4 138.83(9) 2_665 2_666 ?
O3 K1 C2 89.64(9) 2_666 2_666 ?
O3 K1 C2 89.64(9) 1_556 1_556 ?
O3 K1 C2 87.89(9) 1_556 2_666 ?
O3 K1 C2 87.89(9) 2_666 1_556 ?
O3 K1 O2 141.05(8) 2_666 . ?
O3 K1 O2 100.11(9) 2_666 2_665 ?
O3 K1 O2 141.05(8) 1_556 2_665 ?
O3 K1 O2 100.11(9) 1_556 . ?
O3 K1 O3 107.77(12) 2_666 1_556 ?
O3 K1 O4 65.20(8) 1_556 2_666 ?
O3 K1 O4 65.20(8) 2_666 1_556 ?
O3 K1 O4 95.64(9) 2_666 2_666 ?
O3 K1 O4 95.64(9) 1_556 1_556 ?
O4 K1 O4 148.39(13) 1_556 2_666 ?
O5 K1 C2 22.59(8) 2_666 2_666 ?
O5 K1 C2 156.63(9) 2_666 1_556 ?
O5 K1 C2 156.63(9) 1_556 2_666 ?
O5 K1 C2 22.59(8) 1_556 1_556 ?
O5 K1 O1 72.21(8) 2_666 2_665 ?
O5 K1 O1 112.99(8) 1_556 2_665 ?
O5 K1 O1 72.21(8) 1_556 . ?
O5 K1 O1 112.99(8) 2_666 . ?
O5 K1 O2 76.83(8) 1_556 2_665 ?
O5 K1 O2 76.83(8) 2_666 . ?
O5 K1 O2 110.22(9) 1_556 . ?
O5 K1 O2 110.22(9) 2_666 2_665 ?
O5 K1 O3 70.28(8) 2_666 2_666 ?
O5 K1 O3 104.58(9) 2_666 1_556 ?
O5 K1 O3 104.58(9) 1_556 2_666 ?
O5 K1 O3 70.28(8) 1_556 1_556 ?
O5 K1 O4 134.87(8) 2_666 1_556 ?
O5 K1 O4 134.87(8) 1_556 2_666 ?
O5 K1 O4 41.83(8) 1_556 1_556 ?
O5 K1 O4 41.83(7) 2_666 2_666 ?
O5 K1 O5 171.65(13) 2_666 1_556 ?
C1 K2 C2 112.87(10) 2_565 1_556 ?
C1 K2 O3 88.65(9) 2_565 . ?
C1 K2 O4 131.69(10) 2_565 . ?
C1 K2 H2 163.62(12) 2_565 2_665 ?
C1 K2 H7B 71.01(12) 2_565 4_465 ?
C2 K2 O4 102.00(9) 1_556 . ?
C2 K2 H2 81.79(11) 1_556 2_665 ?
C2 K2 H7B 70.35(10) 1_556 4_465 ?
O1 K2 C1 24.03(9) 2_565 2_565 ?
O1 K2 C1 89.96(9) . 2_565 ?
O1 K2 C2 89.98(9) . 1_556 ?
O1 K2 C2 94.27(9) 2_565 1_556 ?
O1 K2 O1 74.26(10) 2_565 . ?
O1 K2 O3 93.03(9) . 2_565 ?
O1 K2 O3 89.39(8) 2_565 . ?
O1 K2 O3 45.47(8) 2_565 2_565 ?
O1 K2 O3 43.22(7) . . ?
O1 K2 O4 155.51(8) 2_565 . ?
O1 K2 O4 123.36(8) . . ?
O1 K2 O5 76.22(9) 2_565 1_556 ?
O1 K2 O6 99.65(9) 2_565 1_556 ?
O1 K2 H2 97.60(10) . 2_665 ?
O1 K2 H2 171.03(11) 2_565 2_665 ?
O1 K2 H7B 143.19(12) . 4_465 ?
O1 K2 H7B 76.50(12) 2_565 4_465 ?
O2 K2 C1 173.83(11) 2_665 2_565 ?
O2 K2 C2 71.02(11) 2_665 1_556 ?
O2 K2 O1 85.19(10) 2_665 . ?
O2 K2 O1 154.87(10) 2_665 2_565 ?
O2 K2 O3 152.73(11) 2_665 2_565 ?
O2 K2 O3 85.20(10) 2_665 . ?
O2 K2 O4 49.58(10) 2_665 . ?
O2 K2 O5 83.40(10) 2_665 1_556 ?
O2 K2 O6 75.39(10) 2_665 1_556 ?
O2 K2 H2 16.41(11) 2_665 2_665 ?
O2 K2 H7B 115.12(13) 2_665 4_465 ?
O3 K2 C1 23.65(10) 2_565 2_565 ?
O3 K2 C2 136.25(9) 2_565 1_556 ?
O3 K2 C2 129.74(9) . 1_556 ?
O3 K2 O3 75.24(10) 2_565 . ?
O3 K2 O4 112.26(9) 2_565 . ?
O3 K2 O4 94.02(9) . . ?
O3 K2 H2 87.01(11) . 2_665 ?
O3 K2 H2 140.59(11) 2_565 2_665 ?
O3 K2 H7B 156.93(10) . 4_465 ?
O3 K2 H7B 81.90(11) 2_565 4_465 ?
O4 K2 H2 33.22(10) . 2_665 ?
O4 K2 H7B 91.76(12) . 4_465 ?
O5 K2 C1 95.23(11) . 2_565 ?
O5 K2 C1 98.56(10) 1_556 2_565 ?
O5 K2 C2 145.56(10) . 1_556 ?
O5 K2 C2 23.88(9) 1_556 1_556 ?
O5 K2 O1 117.47(9) . 2_565 ?
O5 K2 O1 110.34(9) . . ?
O5 K2 O1 70.26(8) 1_556 . ?
O5 K2 O2 82.92(11) . 2_665 ?
O5 K2 O3 113.16(8) 1_556 . ?
O5 K2 O3 72.18(9) . 2_565 ?
O5 K2 O3 121.60(9) 1_556 2_565 ?
O5 K2 O3 67.46(8) . . ?
O5 K2 O4 43.65(9) . . ?
O5 K2 O4 123.82(9) 1_556 . ?
O5 K2 O5 166.20(13) . 1_556 ?
O5 K2 O6 45.54(8) 1_556 1_556 ?
O5 K2 O6 128.09(9) . 1_556 ?
O5 K2 H2 68.53(11) . 2_665 ?
O5 K2 H2 97.67(11) 1_556 2_665 ?
O5 K2 H7B 102.75(11) . 4_465 ?
O5 K2 H7B 81.47(10) 1_556 4_465 ?
O6 K2 C1 110.17(10) 1_556 2_565 ?
O6 K2 C2 24.03(9) 1_556 1_556 ?
O6 K2 O1 113.99(9) 1_556 . ?
O6 K2 O3 129.09(9) 1_556 2_565 ?
O6 K2 O3 152.05(8) 1_556 . ?
O6 K2 O4 88.58(9) 1_556 . ?
O6 K2 H2 80.02(10) 1_556 2_665 ?
O6 K2 H7B 50.30(10) 1_556 4_465 ?
O7 K2 C1 76.99(11) 4_465 2_565 ?
O7 K2 C2 82.29(10) 4_465 1_556 ?
O7 K2 O1 88.65(11) 4_465 2_565 ?
O7 K2 O1 160.70(12) 4_465 . ?
O7 K2 O2 108.64(13) 4_465 2_665 ?
O7 K2 O3 80.75(10) 4_465 2_565 ?
O7 K2 O3 147.97(10) 4_465 . ?
O7 K2 O4 75.71(11) 4_465 . ?
O7 K2 O5 97.37(10) 4_465 1_556 ?
O7 K2 O5 85.28(11) 4_465 . ?
O7 K2 O6 59.33(10) 4_465 1_556 ?
O7 K2 H2 98.74(16) 4_465 2_665 ?
O7 K2 H7B 18.10(2) 4_465 4_465 ?
H2 K2 H7B 109.4 2_665 4_465 ?
C2 K3 C2 102.85(9) 4_565 1_655 ?
C2 K3 H7B 95.84(11) 4_565 4_564 ?
C2 K3 H7B 66.42(10) 1_655 4_564 ?
O1 K3 C2 84.87(8) 2_664 1_655 ?
O1 K3 C2 163.66(9) 2_664 4_565 ?
O1 K3 O4 149.09(9) 2_664 4_565 ?
O1 K3 O5 67.68(7) 2_664 1_655 ?
O1 K3 O6 90.18(8) 2_664 1_655 ?
O1 K3 O7 101.23(9) 2_664 . ?
O1 K3 O7 131.68(8) 2_664 4_565 ?
O1 K3 O7 75.83(8) 2_664 4_564 ?
O1 K3 H7B 73.83(10) 2_664 4_564 ?
O3 K3 C2 82.58(8) 2_665 1_655 ?
O3 K3 C2 128.22(9) 2_665 4_565 ?
O3 K3 O1 66.57(7) 2_665 2_664 ?
O3 K3 O4 140.58(9) 2_665 4_565 ?
O3 K3 O5 64.07(8) 2_665 1_655 ?
O3 K3 O6 104.16(8) 2_665 1_655 ?
O3 K3 O7 135.46(8) 2_665 4_564 ?
O3 K3 O7 134.99(8) 2_665 . ?
O3 K3 O7 73.15(9) 2_665 4_565 ?
O3 K3 H7B 131.32(10) 2_665 4_564 ?
O4 K3 C2 22.80(9) 4_565 4_565 ?
O4 K3 C2 150.44(9) . 1_655 ?
O4 K3 C2 90.03(9) . 4_565 ?
O4 K3 C2 85.40(8) 4_565 1_655 ?
O4 K3 O1 89.97(9) . 2_664 ?
O4 K3 O3 68.73(8) . 2_665 ?
O4 K3 O4 112.10(7) . 4_565 ?
O4 K3 O5 107.00(7) 4_565 1_655 ?
O4 K3 O5 132.58(8) . 1_655 ?
O4 K3 O6 172.11(9) . 1_655 ?
O4 K3 O6 75.72(9) . 4_565 ?
O4 K3 O6 70.93(8) 4_565 1_655 ?
O4 K3 O7 99.52(11) . 4_565 ?
O4 K3 O7 135.79(9) . 4_564 ?
O4 K3 O7 67.83(10) 4_565 4_565 ?
O4 K3 O7 73.26(9) 4_565 4_564 ?
O4 K3 O7 69.84(9) 4_565 . ?
O4 K3 O7 68.12(8) . . ?
O4 K3 H7B 139.39(11) . 4_564 ?
O4 K3 H7B 75.39(11) 4_565 4_564 ?
O5 K3 C2 122.81(8) 1_655 4_565 ?
O5 K3 C2 21.77(8) 1_655 1_655 ?
O5 K3 O7 80.41(8) 1_655 4_564 ?
O5 K3 O7 153.95(8) 1_655 . ?
O5 K3 H7B 75.59(10) 1_655 4_564 ?
O6 K3 C2 22.42(9) 4_565 4_565 ?
O6 K3 C2 107.02(9) 4_565 1_655 ?
O6 K3 C2 92.04(8) 1_655 4_565 ?
O6 K3 C2 21.89(8) 1_655 1_655 ?
O6 K3 O1 165.65(8) 4_565 2_664 ?
O6 K3 O3 106.25(8) 4_565 2_665 ?
O6 K3 O4 42.96(8) 4_565 4_565 ?
O6 K3 O5 121.57(8) 4_565 1_655 ?
O6 K3 O5 40.90(7) 1_655 1_655 ?
O6 K3 O6 103.85(8) 4_565 1_655 ?
O6 K3 O7 51.91(9) 4_565 4_565 ?
O6 K3 O7 51.70(9) 1_655 4_564 ?
O6 K3 O7 119.55(8) 1_655 . ?
O6 K3 O7 74.61(11) 1_655 4_565 ?
O6 K3 O7 74.69(9) 4_565 . ?
O6 K3 O7 115.24(9) 4_565 4_564 ?
O6 K3 H7B 47.89(10) 1_655 4_564 ?
O6 K3 H7B 117.94(10) 4_565 4_564 ?
O7 K3 C2 92.93(9) 4_564 4_565 ?
O7 K3 C2 63.76(9) . 4_565 ?
O7 K3 C2 64.06(11) 4_565 1_655 ?
O7 K3 C2 141.43(9) . 1_655 ?
O7 K3 C2 70.80(9) 4_564 1_655 ?
O7 K3 C2 64.34(9) 4_565 4_565 ?
O7 K3 O5 71.43(9) 4_565 1_655 ?
O7 K3 O7 126.36(5) 4_565 . ?
O7 K3 O7 121.33(14) 4_565 4_564 ?
O7 K3 O7 73.90(5) . 4_564 ?
O7 K3 H7B 119.24(16) 4_565 4_564 ?
O7 K3 H7B 78.68(6) . 4_564 ?
O7 K3 H7B 4.84(2) 4_564 4_564 ?
C1 Rb2 C2 112.87(10) 2_565 1_556 ?
C1 Rb2 O3 88.65(9) 2_565 . ?
C1 Rb2 O4 131.69(10) 2_565 . ?
C1 Rb2 H2 163.62(12) 2_565 2_665 ?
C1 Rb2 H7B 71.01(12) 2_565 4_465 ?
C2 Rb2 O4 102.00(9) 1_556 . ?
C2 Rb2 H2 81.79(11) 1_556 2_665 ?
C2 Rb2 H7B 70.35(10) 1_556 4_465 ?
O1 Rb2 C1 24.03(9) 2_565 2_565 ?
O1 Rb2 C1 89.96(9) . 2_565 ?
O1 Rb2 C2 89.98(9) . 1_556 ?
O1 Rb2 C2 94.27(9) 2_565 1_556 ?
O1 Rb2 O1 74.26(10) 2_565 . ?
O1 Rb2 O3 89.39(8) 2_565 . ?
O1 Rb2 O3 43.22(7) . . ?
O1 Rb2 O3 93.03(9) . 2_565 ?
O1 Rb2 O3 45.47(8) 2_565 2_565 ?
O1 Rb2 O4 155.51(8) 2_565 . ?
O1 Rb2 O4 123.36(8) . . ?
O1 Rb2 O5 76.22(9) 2_565 1_556 ?
O1 Rb2 O6 99.65(9) 2_565 1_556 ?
O1 Rb2 H2 97.60(10) . 2_665 ?
O1 Rb2 H2 171.03(11) 2_565 2_665 ?
O1 Rb2 H7B 76.50(12) 2_565 4_465 ?
O1 Rb2 H7B 143.19(12) . 4_465 ?
O2 Rb2 C1 173.83(11) 2_665 2_565 ?
O2 Rb2 C2 71.02(11) 2_665 1_556 ?
O2 Rb2 O1 154.87(10) 2_665 2_565 ?
O2 Rb2 O1 85.19(10) 2_665 . ?
O2 Rb2 O3 85.20(10) 2_665 . ?
O2 Rb2 O3 152.73(11) 2_665 2_565 ?
O2 Rb2 O4 49.58(10) 2_665 . ?
O2 Rb2 O5 83.40(10) 2_665 1_556 ?
O2 Rb2 O6 75.39(10) 2_665 1_556 ?
O2 Rb2 H2 16.41(11) 2_665 2_665 ?
O2 Rb2 H7B 115.12(13) 2_665 4_465 ?
O3 Rb2 C1 23.65(10) 2_565 2_565 ?
O3 Rb2 C2 136.25(9) 2_565 1_556 ?
O3 Rb2 C2 129.74(9) . 1_556 ?
O3 Rb2 O3 75.24(10) 2_565 . ?
O3 Rb2 O4 94.02(9) . . ?
O3 Rb2 O4 112.26(9) 2_565 . ?
O3 Rb2 H2 140.59(11) 2_565 2_665 ?
O3 Rb2 H2 87.01(11) . 2_665 ?
O3 Rb2 H7B 156.93(10) . 4_465 ?
O3 Rb2 H7B 81.90(11) 2_565 4_465 ?
O4 Rb2 H2 33.22(10) . 2_665 ?
O4 Rb2 H7B 91.76(12) . 4_465 ?
O5 Rb2 C1 95.23(11) . 2_565 ?
O5 Rb2 C1 98.56(10) 1_556 2_565 ?
O5 Rb2 C2 145.56(10) . 1_556 ?
O5 Rb2 C2 23.88(9) 1_556 1_556 ?
O5 Rb2 O1 70.26(8) 1_556 . ?
O5 Rb2 O1 110.34(9) . . ?
O5 Rb2 O1 117.47(9) . 2_565 ?
O5 Rb2 O2 82.92(11) . 2_665 ?
O5 Rb2 O3 121.60(9) 1_556 2_565 ?
O5 Rb2 O3 72.18(9) . 2_565 ?
O5 Rb2 O3 67.46(8) . . ?
O5 Rb2 O3 113.16(8) 1_556 . ?
O5 Rb2 O4 123.82(9) 1_556 . ?
O5 Rb2 O4 43.65(9) . . ?
O5 Rb2 O5 166.20(13) . 1_556 ?
O5 Rb2 O6 45.54(8) 1_556 1_556 ?
O5 Rb2 O6 128.09(9) . 1_556 ?
O5 Rb2 H2 68.53(11) . 2_665 ?
O5 Rb2 H2 97.67(11) 1_556 2_665 ?
O5 Rb2 H7B 102.75(11) . 4_465 ?
O5 Rb2 H7B 81.47(10) 1_556 4_465 ?
O6 Rb2 C1 110.17(10) 1_556 2_565 ?
O6 Rb2 C2 24.03(9) 1_556 1_556 ?
O6 Rb2 O1 113.99(9) 1_556 . ?
O6 Rb2 O3 152.05(8) 1_556 . ?
O6 Rb2 O3 129.09(9) 1_556 2_565 ?
O6 Rb2 O4 88.58(9) 1_556 . ?
O6 Rb2 H2 80.02(10) 1_556 2_665 ?
O6 Rb2 H7B 50.30(10) 1_556 4_465 ?
O7 Rb2 C1 76.99(11) 4_465 2_565 ?
O7 Rb2 C2 82.29(10) 4_465 1_556 ?
O7 Rb2 O1 160.70(12) 4_465 . ?
O7 Rb2 O1 88.65(11) 4_465 2_565 ?
O7 Rb2 O2 108.64(13) 4_465 2_665 ?
O7 Rb2 O3 147.97(10) 4_465 . ?
O7 Rb2 O3 80.75(10) 4_465 2_565 ?
O7 Rb2 O4 75.71(11) 4_465 . ?
O7 Rb2 O5 85.28(11) 4_465 . ?
O7 Rb2 O5 97.37(10) 4_465 1_556 ?
O7 Rb2 O6 59.33(10) 4_465 1_556 ?
O7 Rb2 H2 98.74(16) 4_465 2_665 ?
O7 Rb2 H7B 18.10(2) 4_465 4_465 ?
H2 Rb2 H7B 109.4 2_665 4_465 ?
C2 Rb3 C2 102.85(9) 4_565 1_655 ?
C2 Rb3 H7B 95.84(11) 4_565 4_564 ?
C2 Rb3 H7B 66.42(10) 1_655 4_564 ?
O1 Rb3 C2 163.66(9) 2_664 4_565 ?
O1 Rb3 C2 84.87(8) 2_664 1_655 ?
O1 Rb3 O4 149.09(9) 2_664 4_565 ?
O1 Rb3 O5 67.68(7) 2_664 1_655 ?
O1 Rb3 O6 90.18(8) 2_664 1_655 ?
O1 Rb3 O7 131.68(8) 2_664 4_565 ?
O1 Rb3 O7 101.23(9) 2_664 . ?
O1 Rb3 O7 75.83(8) 2_664 4_564 ?
O1 Rb3 H7B 73.83(10) 2_664 4_564 ?
O3 Rb3 C2 128.22(9) 2_665 4_565 ?
O3 Rb3 C2 82.58(8) 2_665 1_655 ?
O3 Rb3 O1 66.57(7) 2_665 2_664 ?
O3 Rb3 O4 140.58(9) 2_665 4_565 ?
O3 Rb3 O5 64.07(8) 2_665 1_655 ?
O3 Rb3 O6 104.16(8) 2_665 1_655 ?
O3 Rb3 O7 135.46(8) 2_665 4_564 ?
O3 Rb3 O7 134.99(8) 2_665 . ?
O3 Rb3 O7 73.15(9) 2_665 4_565 ?
O3 Rb3 H7B 131.32(10) 2_665 4_564 ?
O4 Rb3 C2 90.03(9) . 4_565 ?
O4 Rb3 C2 150.44(9) . 1_655 ?
O4 Rb3 C2 85.40(8) 4_565 1_655 ?
O4 Rb3 C2 22.80(9) 4_565 4_565 ?
O4 Rb3 O1 89.97(9) . 2_664 ?
O4 Rb3 O3 68.73(8) . 2_665 ?
O4 Rb3 O4 112.10(7) . 4_565 ?
O4 Rb3 O5 107.00(7) 4_565 1_655 ?
O4 Rb3 O5 132.58(8) . 1_655 ?
O4 Rb3 O6 172.11(9) . 1_655 ?
O4 Rb3 O6 70.93(8) 4_565 1_655 ?
O4 Rb3 O6 75.72(9) . 4_565 ?
O4 Rb3 O7 69.84(9) 4_565 . ?
O4 Rb3 O7 67.83(10) 4_565 4_565 ?
O4 Rb3 O7 99.52(11) . 4_565 ?
O4 Rb3 O7 73.26(9) 4_565 4_564 ?
O4 Rb3 O7 135.79(9) . 4_564 ?
O4 Rb3 O7 68.12(8) . . ?
O4 Rb3 H7B 75.39(11) 4_565 4_564 ?
O4 Rb3 H7B 139.39(11) . 4_564 ?
O5 Rb3 C2 21.77(8) 1_655 1_655 ?
O5 Rb3 C2 122.81(8) 1_655 4_565 ?
O5 Rb3 O7 153.95(8) 1_655 . ?
O5 Rb3 O7 80.41(8) 1_655 4_564 ?
O5 Rb3 H7B 75.59(10) 1_655 4_564 ?
O6 Rb3 C2 21.89(8) 1_655 1_655 ?
O6 Rb3 C2 107.02(9) 4_565 1_655 ?
O6 Rb3 C2 92.04(8) 1_655 4_565 ?
O6 Rb3 C2 22.42(9) 4_565 4_565 ?
O6 Rb3 O1 165.65(8) 4_565 2_664 ?
O6 Rb3 O3 106.25(8) 4_565 2_665 ?
O6 Rb3 O4 42.96(8) 4_565 4_565 ?
O6 Rb3 O5 40.90(7) 1_655 1_655 ?
O6 Rb3 O5 121.57(8) 4_565 1_655 ?
O6 Rb3 O6 103.85(8) 4_565 1_655 ?
O6 Rb3 O7 51.70(9) 1_655 4_564 ?
O6 Rb3 O7 51.91(9) 4_565 4_565 ?
O6 Rb3 O7 74.69(9) 4_565 . ?
O6 Rb3 O7 115.24(9) 4_565 4_564 ?
O6 Rb3 O7 74.61(11) 1_655 4_565 ?
O6 Rb3 O7 119.55(8) 1_655 . ?
O6 Rb3 H7B 47.89(10) 1_655 4_564 ?
O6 Rb3 H7B 117.94(10) 4_565 4_564 ?
O7 Rb3 C2 63.76(9) . 4_565 ?
O7 Rb3 C2 141.43(9) . 1_655 ?
O7 Rb3 C2 64.34(9) 4_565 4_565 ?
O7 Rb3 C2 92.93(9) 4_564 4_565 ?
O7 Rb3 C2 64.06(11) 4_565 1_655 ?
O7 Rb3 C2 70.80(9) 4_564 1_655 ?
O7 Rb3 O5 71.43(9) 4_565 1_655 ?
O7 Rb3 O7 73.90(5) . 4_564 ?
O7 Rb3 O7 121.33(14) 4_565 4_564 ?
O7 Rb3 O7 126.36(5) 4_565 . ?
O7 Rb3 H7B 119.24(16) 4_565 4_564 ?
O7 Rb3 H7B 78.68(6) . 4_564 ?
O7 Rb3 H7B 4.84(2) 4_564 4_564 ?
K1 C1 K1 108.19(9) . 1_554 ?
K2 C1 K2 82.00(9) 2_565 . ?
O1 C1 K1 142.2(2) . 1_554 ?
O1 C1 K1 52.46(19) . . ?
O1 C1 K2 65.8(2) . . ?
O1 C1 K2 66.5(2) . 2_565 ?
O1 C1 Rb2 65.8(2) . . ?
O1 C1 O2 115.9(4) . . ?
O2 C1 K1 80.1(3) . 1_554 ?
O2 C1 K1 73.1(2) . . ?
O2 C1 K2 143.8(3) . 2_565 ?
O2 C1 K2 133.4(3) . . ?
O2 C1 Rb2 133.4(3) . . ?
O3 C1 K1 149.1(3) . . ?
O3 C1 K1 52.6(2) . 1_554 ?
O3 C1 K2 69.5(2) . 2_565 ?
O3 C1 K2 76.9(2) . . ?
O3 C1 Rb2 76.9(2) . . ?
O3 C1 O1 124.9(3) . . ?
O3 C1 O2 119.2(4) . . ?
K1 C2 K3 127.89(11) 1_554 1_455 ?
K1 C2 K3 147.19(12) 1_554 4_465 ?
K2 C2 K2 122.96(12) 1_554 . ?
O4 C2 K1 80.1(2) . 1_554 ?
O4 C2 K2 76.8(2) . . ?
O4 C2 K2 146.6(3) . 1_554 ?
O4 C2 K3 139.4(3) . 1_455 ?
O4 C2 K3 67.8(2) . 4_465 ?
O4 C2 Rb2 76.8(2) . . ?
O5 C2 K1 57.65(19) . 1_554 ?
O5 C2 K2 65.5(2) . 1_554 ?
O5 C2 K2 58.4(2) . . ?
O5 C2 K3 146.8(3) . 4_465 ?
O5 C2 K3 71.0(2) . 1_455 ?
O5 C2 Rb2 58.4(2) . . ?
O5 C2 O4 120.4(4) . . ?
O5 C2 O6 120.9(4) . . ?
O6 C2 K1 136.2(3) . 1_554 ?
O6 C2 K2 139.0(2) . . ?
O6 C2 K2 66.2(2) . 1_554 ?
O6 C2 K3 61.3(2) . 4_465 ?
O6 C2 K3 64.52(19) . 1_455 ?
O6 C2 Rb2 139.0(2) . . ?
O6 C2 O4 118.7(3) . . ?
Na1 O1 K1 84.01(9) 1_556 . ?
Na1 O1 K2 79.48(8) 1_556 . ?
Na1 O1 K2 80.28(9) 1_556 2_565 ?
Na1 O1 K3 85.84(9) 1_556 2_666 ?
Na1 O1 Rb2 79.48(8) 1_556 . ?
K1 O1 K2 163.77(11) . 2_565 ?
K1 O1 K3 91.07(9) . 2_666 ?
K2 O1 K2 91.71(9) 2_565 . ?
C1 O1 Na1 165.5(3) . 1_556 ?
C1 O1 K1 106.7(2) . . ?
C1 O1 K2 90.7(2) . . ?
C1 O1 K2 89.5(2) . 2_565 ?
C1 O1 K3 103.3(2) . 2_666 ?
C1 O1 Rb2 90.7(2) . . ?
K1 O2 H2 142.2 . . ?
K2 O2 H2 61.0 2_665 . ?
C1 O2 K1 84.0(2) . . ?
C1 O2 K2 149.9(3) . 2_665 ?
C1 O2 H2 125.3 . . ?
Na1 O3 K1 82.86(9) . 1_554 ?
Na1 O3 K2 76.43(9) . . ?
Na1 O3 K2 80.80(9) . 2_565 ?
Na1 O3 K3 87.34(9) . 2_665 ?
Na1 O3 Rb2 76.43(9) . . ?
K1 O3 K2 163.54(11) 1_554 2_565 ?
K1 O3 K3 90.44(9) 1_554 2_665 ?
K2 O3 K2 85.75(8) 2_565 . ?
C1 O3 Na1 154.2(3) . . ?
C1 O3 K1 107.4(2) . 1_554 ?
C1 O3 K2 86.8(2) . 2_565 ?
C1 O3 K2 80.2(2) . . ?
C1 O3 K3 115.5(2) . 2_665 ?
C1 O3 Rb2 80.2(2) . . ?
C2 O4 K1 77.2(2) . 1_554 ?
C2 O4 K2 79.7(2) . . ?
C2 O4 K3 123.6(3) . . ?
C2 O4 K3 89.4(2) . 4_465 ?
C2 O4 Rb2 79.7(2) . . ?
C2 O4 Rb3 123.6(3) . . ?
Na1 O5 K1 87.41(9) . 1_554 ?
Na1 O5 K2 82.75(11) . 1_554 ?
Na1 O5 K2 86.93(11) . . ?
Na1 O5 K3 84.68(9) . 1_455 ?
Na1 O5 Rb2 86.93(11) . . ?
K1 O5 K2 90.10(9) 1_554 1_554 ?
K1 O5 K3 168.40(11) 1_554 1_455 ?
C2 O5 Na1 170.3(3) . . ?
C2 O5 K1 99.8(2) . 1_554 ?
C2 O5 K2 98.4(3) . . ?
C2 O5 K2 90.6(2) . 1_554 ?
C2 O5 K3 87.2(2) . 1_455 ?
C2 O5 Rb2 98.4(3) . . ?
C2 O6 K2 89.7(2) . 1_554 ?
C2 O6 K3 93.6(2) . 1_455 ?
C2 O6 K3 96.3(2) . 4_465 ?
K2 O7 H7A 154.6 4_565 . ?
K2 O7 H7B 69.4 4_565 . ?
K3 O7 K3 89.83(11) 4_465 . ?
K3 O7 H7A 71.0 4_465 . ?
K3 O7 H7A 90.1 . . ?
K3 O7 H7A 90.4 4_464 . ?
K3 O7 H7B 14.1 4_464 . ?
K3 O7 H7B 143.7 . . ?
K3 O7 H7B 126.2 4_465 . ?
Rb3 O7 H7A 90.1 . . ?
Rb3 O7 H7B 143.7 . . ?
H7A O7 H7B 104.5 . . ?

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
_geom_hbond_publ_flag
O2 H2 O4 0.82 1.73 2.524(5) 163.2 2_665 yes
O7 H7A O6 0.85 1.82 2.651(4) 164.6 . yes
O7 H7B O6 0.85 2.33 2.778(5) 113.5 4_564 yes

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
K1 C1 O1 Na1 136.4(11) . . . 1_556 ?
K1 C1 O1 Na1 66.8(12) 1_554 . . 1_556 ?
K1 C1 O1 K1 -69.6(4) 1_554 . . . ?
K1 C1 O2 K1 112.62(8) 1_554 . . . ?
K1 C1 O3 Na1 -51.2(10) . . . . ?
K1 C1 O3 Na1 -110.4(7) 1_554 . . . ?
K1 C1 O3 K1 59.2(5) . . . 1_554 ?
K2 C1 O1 Na1 -44.9(10) 2_565 . . 1_556 ?
K2 C1 O1 Na1 46.8(10) . . . 1_556 ?
K2 C1 O1 K2 91.70(9) . . . 2_565 ?
K2 C1 O1 K2 -91.70(9) 2_565 . . . ?
K2 C1 O2 K2 -178.2(2) 2_565 . . 2_665 ?
K2 C1 O2 K2 -13.0(8) . . . 2_665 ?
K2 C1 O3 Na1 61.1(6) 2_565 . . . ?
K2 C1 O3 Na1 -25.1(6) . . . . ?
K2 C1 O3 K2 86.23(7) 2_565 . . . ?
K2 C1 O3 K2 -86.23(7) . . . 2_565 ?
K2 C2 O4 K2 -131.3(4) 1_554 . . . ?
K2 C2 O5 K2 169.51(16) . . . 1_554 ?
K2 C2 O5 K2 -169.51(16) 1_554 . . . ?
K2 C2 O6 K2 -113.6(3) . . . 1_554 ?
K3 C2 O4 K3 -146.0(2) 1_455 . . . ?
K3 C2 O4 K3 -47.9(4) 1_455 . . 4_465 ?
K3 C2 O4 K3 -98.1(2) 4_465 . . . ?
K3 C2 O5 K3 41.3(5) 4_465 . . 1_455 ?
K3 C2 O6 K3 -96.48(11) 4_465 . . 1_455 ?
K3 C2 O6 K3 96.48(11) 1_455 . . 4_465 ?
Rb2 C1 O1 Na1 46.8(10) . . . 1_556 ?
Rb2 C1 O3 Na1 -25.1(6) . . . . ?
O1 C1 O2 K1 -31.2(3) . . . . ?
O1 C1 O2 K2 -93.3(6) . . . 2_665 ?
O1 C1 O3 Na1 22.4(9) . . . . ?
O1 C1 O3 K1 132.8(3) . . . 1_554 ?
O1 C1 O3 K2 47.5(4) . . . . ?
O1 C1 O3 K2 -38.7(4) . . . 2_565 ?
O1 C1 O3 K3 -128.1(3) . . . 2_665 ?
O1 C1 O3 Rb2 47.5(4) . . . . ?
O2 C1 O1 Na1 175.0(8) . . . 1_556 ?
O2 C1 O1 K1 38.7(4) . . . . ?
O2 C1 O1 K2 -140.1(3) . . . 2_565 ?
O2 C1 O1 K2 128.2(3) . . . . ?
O2 C1 O1 K3 -56.6(4) . . . 2_666 ?
O2 C1 O1 Rb2 128.2(3) . . . . ?
O2 C1 O3 Na1 -157.8(5) . . . . ?
O2 C1 O3 K1 -47.4(4) . . . 1_554 ?
O2 C1 O3 K2 141.1(4) . . . 2_565 ?
O2 C1 O3 K2 -132.7(4) . . . . ?
O2 C1 O3 K3 51.7(4) . . . 2_665 ?
O2 C1 O3 Rb2 -132.7(4) . . . . ?
O3 C1 O1 Na1 -5.2(13) . . . 1_556 ?
O3 C1 O1 K1 -141.6(3) . . . . ?
O3 C1 O1 K2 39.7(4) . . . 2_565 ?
O3 C1 O1 K2 -52.0(4) . . . . ?
O3 C1 O1 K3 123.2(4) . . . 2_666 ?
O3 C1 O1 Rb2 -52.0(4) . . . . ?
O3 C1 O2 K1 149.0(4) . . . . ?
O3 C1 O2 K2 87.0(6) . . . 2_665 ?
O4 C2 O5 K1 -52.6(4) . . . 1_554 ?
O4 C2 O5 K2 -142.8(3) . . . 1_554 ?
O4 C2 O5 K2 47.7(4) . . . . ?
O4 C2 O5 K3 136.8(3) . . . 1_455 ?
O4 C2 O5 Rb2 47.7(4) . . . . ?
O4 C2 O6 K2 143.0(3) . . . 1_554 ?
O4 C2 O6 K3 -134.2(3) . . . 1_455 ?
O4 C2 O6 K3 -37.7(4) . . . 4_465 ?
O5 C2 O4 K1 42.9(3) . . . 1_554 ?
O5 C2 O4 K2 -40.3(3) . . . . ?
O5 C2 O4 K3 -143.9(3) . . . 4_465 ?
O5 C2 O4 K3 118.0(3) . . . . ?
O5 C2 O4 Rb2 -40.3(3) . . . . ?
O5 C2 O4 Rb3 118.0(3) . . . . ?
O5 C2 O6 K2 -37.6(4) . . . 1_554 ?
O5 C2 O6 K3 45.1(4) . . . 1_455 ?
O5 C2 O6 K3 141.6(3) . . . 4_465 ?
O6 C2 O4 K1 -137.7(3) . . . 1_554 ?
O6 C2 O4 K2 139.0(3) . . . . ?
O6 C2 O4 K3 -62.7(4) . . . . ?
O6 C2 O4 K3 35.4(3) . . . 4_465 ?
O6 C2 O4 Rb2 139.0(3) . . . . ?
O6 C2 O4 Rb3 -62.7(4) . . . . ?
O6 C2 O5 K1 128.1(3) . . . 1_554 ?
O6 C2 O5 K2 -131.6(3) . . . . ?
O6 C2 O5 K2 37.9(4) . . . 1_554 ?
O6 C2 O5 K3 -42.6(3) . . . 1_455 ?
O6 C2 O5 Rb2 -131.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.985(13)
2 0.015(13)

####################################################################### 
# 
# 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_w4444444444444
_database_code_depnum_ccdc_archive 'CCDC 2412561'
loop_
_audit_author_name
_audit_author_address
'MUHAMMAD MUJAHID IQBAL'
;Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-12-23 deposited with the CCDC.	2026-04-09 downloaded from the CCDC.
;
_audit_creation_date             2024-10-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H6 K3.6 Na O14 Rb1.4'
_chemical_formula_sum            'C4 H6 K3.60 Na O14 Rb1.40'
_chemical_formula_weight         561.50
_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
C C 0.0033 0.0016 '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'
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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.0440(5)
_cell_length_b                   19.2638(14)
_cell_length_c                   5.5612(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     754.62(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3227
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.08
_shelx_estimated_absorpt_T_max   0.602
_shelx_estimated_absorpt_T_min   0.527
_exptl_absorpt_coefficient_mu    5.656
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             546
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5519
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.440
_diffrn_reflns_theta_min         3.079
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.655
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                1571
_reflns_number_total             1695
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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)'
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.120(13)
_refine_ls_extinction_coef       0.014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1695
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      0.858
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0533
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.880(13)
 0.120(13)
2. Shared sites
{K2, Rb2}
{K1, Rb1}
3. Restrained distances
 H1-O1
 0.95 with sigma of 0.01
 H7B-H7A
 1.33 with sigma of 0.01
 H7B-O7
 0.85 with sigma of 0.01
 H7A-O7
 0.85 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(K2) = Uanis(Rb2)
Uanis(K1) = Uanis(Rb1)
5. Others
 Fixed Sof: Rb1(0.1) Rb2(0.6) K1(0.4) K2(0.4)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_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
Rb1 Rb 0.500000 0.500000 1.41687(18) 0.0261(2) Uani 0.2 2 d S T P . .
Rb2 Rb 0.31546(7) 0.18377(2) 0.59560(9) 0.02825(16) Uani 0.6 1 d . . P . .
K1 K 0.500000 0.500000 1.41687(18) 0.0261(2) Uani 0.8 2 d S T P . .
K2 K 0.31546(7) 0.18377(2) 0.59560(9) 0.02825(16) Uani 0.4 1 d . . P . .
K3 K 0.65286(11) 0.09041(4) 0.05691(15) 0.0250(2) Uani 1 1 d . . . . .
Na1 Na 0.000000 0.500000 0.4377(4) 0.0234(4) Uani 1 2 d S T P . .
C1 C 0.2812(5) 0.56673(18) 0.9255(7) 0.0206(7) Uani 1 1 d . . . . .
C2 C 0.2900(5) 0.34925(17) 0.4384(6) 0.0201(7) Uani 1 1 d . . . . .
O1 O 0.4497(4) 0.5979(2) 0.9395(6) 0.0466(9) Uani 1 1 d D . . . .
O2 O 0.2059(4) 0.54901(14) 1.1218(5) 0.0280(6) Uani 1 1 d . . . . .
O3 O 0.2086(4) 0.55733(15) 0.7218(5) 0.0270(6) Uani 1 1 d . . . . .
O4 O 0.4341(4) 0.33717(14) 0.5763(6) 0.0350(7) Uani 1 1 d . . . . .
O5 O 0.2003(4) 0.40612(13) 0.4547(5) 0.0319(6) Uani 1 1 d . . . . .
O6 O 0.2399(4) 0.30298(14) 0.2876(5) 0.0300(6) Uani 1 1 d . . . . .
O7 O 0.5084(6) 0.22043(18) 0.1103(7) 0.0586(10) Uani 1 1 d D . . . .
H1 H 0.490(8) 0.619(2) 0.795(5) 0.055(16) Uiso 1 1 d D . . . .
H7A H 0.572(5) 0.236(2) -0.010(5) 0.020(11) Uiso 1 1 d D . . . .
H7B H 0.425(6) 0.252(2) 0.129(10) 0.08(2) Uiso 1 1 d 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
K1 C2 3.261(3) 2_666 ?
K1 C2 3.261(3) 1_556 ?
K1 O1 3.275(4) 2_665 ?
K1 O1 3.275(4) . ?
K1 O2 2.806(3) 2_665 ?
K1 O2 2.806(3) . ?
K1 O3 2.882(3) 2_666 ?
K1 O3 2.882(3) 1_556 ?
K1 O4 3.292(3) 2_666 ?
K1 O4 3.292(3) 1_556 ?
K1 O5 2.788(3) 1_556 ?
K1 O5 2.788(3) 2_666 ?
K2 C2 3.310(3) . ?
K2 C2 3.408(3) 4_556 ?
K2 O2 3.038(3) 3_547 ?
K2 O3 3.013(3) 3_546 ?
K2 O4 3.073(3) . ?
K2 O4 2.880(3) 4_456 ?
K2 O5 3.229(3) 4_556 ?
K2 O6 2.914(3) . ?
K2 O6 3.070(3) 4_556 ?
K2 O7 3.280(5) 4_456 ?
K2 O7 3.246(4) 1_556 ?
K2 O7 3.103(4) . ?
K2 H7B 3.01(5) . ?
K3 C1 3.093(3) 3_546 ?
K3 C1 3.161(3) 4_556 ?
K3 C2 3.142(4) 4 ?
K3 O1 2.804(3) 3_646 ?
K3 O2 2.888(3) 4_556 ?
K3 O2 2.830(3) 3_546 ?
K3 O3 3.126(3) 4_556 ?
K3 O3 2.899(3) 3_546 ?
K3 O5 2.865(3) 4 ?
K3 O5 2.737(3) 4_556 ?
K3 O6 2.875(3) 4 ?
K3 O7 2.720(3) . ?
K3 H7A 2.89(4) . ?
Na1 O2 2.466(3) 2_564 ?
Na1 O2 2.466(3) 1_554 ?
Na1 O3 2.424(3) 2_565 ?
Na1 O3 2.424(3) . ?
Na1 O5 2.296(2) 2_565 ?
Na1 O5 2.296(2) . ?
C1 O1 1.332(4) . ?
C1 O2 1.261(4) . ?
C1 O3 1.256(4) . ?
C2 O4 1.293(5) . ?
C2 O5 1.268(4) . ?
C2 O6 1.274(4) . ?
O1 H1 0.944(13) . ?
O7 H7A 0.857(13) . ?
O7 H7B 0.849(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
C2 K1 C2 175.79(13) 2_666 1_556 ?
C2 K1 O1 64.30(8) 1_556 2_665 ?
C2 K1 O1 64.30(8) 2_666 . ?
C2 K1 O1 119.56(9) 2_666 2_665 ?
C2 K1 O1 119.56(9) 1_556 . ?
C2 K1 O4 22.76(8) 1_556 1_556 ?
C2 K1 O4 154.47(8) 1_556 2_666 ?
C2 K1 O4 154.47(8) 2_666 1_556 ?
C2 K1 O4 22.76(8) 2_666 2_666 ?
O1 K1 O1 71.71(14) 2_665 . ?
O1 K1 O4 71.65(9) . 2_666 ?
O1 K1 O4 71.65(9) 2_665 1_556 ?
O1 K1 O4 138.71(8) 2_665 2_666 ?
O1 K1 O4 138.71(8) . 1_556 ?
O2 K1 C2 89.21(8) . 1_556 ?
O2 K1 C2 89.21(8) 2_665 2_666 ?
O2 K1 C2 93.25(8) 2_665 1_556 ?
O2 K1 C2 93.25(8) . 2_666 ?
O2 K1 O1 41.62(7) 2_665 2_665 ?
O2 K1 O1 78.44(9) . 2_665 ?
O2 K1 O1 78.44(9) 2_665 . ?
O2 K1 O1 41.62(7) . . ?
O2 K1 O2 108.42(11) . 2_665 ?
O2 K1 O3 71.91(7) 2_665 2_666 ?
O2 K1 O3 176.93(8) . 2_666 ?
O2 K1 O3 71.91(7) . 1_556 ?
O2 K1 O3 176.93(8) 2_665 1_556 ?
O2 K1 O4 86.62(7) . 2_666 ?
O2 K1 O4 86.62(7) 2_665 1_556 ?
O2 K1 O4 111.96(7) 2_665 2_666 ?
O2 K1 O4 111.96(7) . 1_556 ?
O3 K1 C2 87.72(8) 2_666 1_556 ?
O3 K1 C2 89.80(8) 1_556 1_556 ?
O3 K1 C2 89.80(8) 2_666 2_666 ?
O3 K1 C2 87.72(8) 1_556 2_666 ?
O3 K1 O1 140.76(8) 1_556 2_665 ?
O3 K1 O1 140.76(8) 2_666 . ?
O3 K1 O1 100.32(9) 2_666 2_665 ?
O3 K1 O1 100.32(9) 1_556 . ?
O3 K1 O3 107.93(11) 2_666 1_556 ?
O3 K1 O4 64.97(7) 2_666 1_556 ?
O3 K1 O4 96.10(8) 2_666 2_666 ?
O3 K1 O4 64.97(7) 1_556 2_666 ?
O3 K1 O4 96.10(8) 1_556 1_556 ?
O4 K1 O4 148.75(11) 2_666 1_556 ?
O5 K1 C2 22.49(8) 1_556 1_556 ?
O5 K1 C2 22.49(8) 2_666 2_666 ?
O5 K1 C2 156.69(8) 1_556 2_666 ?
O5 K1 C2 156.69(8) 2_666 1_556 ?
O5 K1 O1 76.69(7) 2_666 . ?
O5 K1 O1 110.64(8) 2_666 2_665 ?
O5 K1 O1 76.69(7) 1_556 2_665 ?
O5 K1 O1 110.65(8) 1_556 . ?
O5 K1 O2 112.63(8) 1_556 2_665 ?
O5 K1 O2 72.75(7) 2_666 2_665 ?
O5 K1 O2 112.63(8) 2_666 . ?
O5 K1 O2 72.75(7) 1_556 . ?
O5 K1 O3 104.26(8) 1_556 2_666 ?
O5 K1 O3 70.42(8) 2_666 2_666 ?
O5 K1 O3 70.42(7) 1_556 1_556 ?
O5 K1 O3 104.26(8) 2_666 1_556 ?
O5 K1 O4 134.78(7) 1_556 2_666 ?
O5 K1 O4 41.84(7) 1_556 1_556 ?
O5 K1 O4 41.84(7) 2_666 2_666 ?
O5 K1 O4 134.78(7) 2_666 1_556 ?
O5 K1 O5 171.35(12) 2_666 1_556 ?
C2 K2 C2 102.61(9) . 4_556 ?
C2 K2 H7B 77.4(7) 4_556 . ?
C2 K2 H7B 50.7(6) . . ?
O2 K2 C2 85.29(8) 3_547 4_556 ?
O2 K2 C2 163.06(8) 3_547 . ?
O2 K2 O4 148.56(8) 3_547 . ?
O2 K2 O5 68.18(7) 3_547 4_556 ?
O2 K2 O6 90.57(8) 3_547 4_556 ?
O2 K2 O7 75.55(8) 3_547 1_556 ?
O2 K2 O7 100.96(8) 3_547 4_456 ?
O2 K2 O7 131.77(8) 3_547 . ?
O2 K2 H7B 146.3(6) 3_547 . ?
O3 K2 C2 82.64(8) 3_546 4_556 ?
O3 K2 C2 128.38(8) 3_546 . ?
O3 K2 O2 67.02(7) 3_546 3_547 ?
O3 K2 O4 140.57(8) 3_546 . ?
O3 K2 O5 64.09(7) 3_546 4_556 ?
O3 K2 O6 104.24(7) 3_546 4_556 ?
O3 K2 O7 135.72(8) 3_546 1_556 ?
O3 K2 O7 135.22(8) 3_546 4_456 ?
O3 K2 O7 72.49(9) 3_546 . ?
O3 K2 H7B 82.1(10) 3_546 . ?
O4 K2 C2 84.88(8) . 4_556 ?
O4 K2 C2 89.81(8) 4_456 . ?
O4 K2 C2 150.50(8) 4_456 4_556 ?
O4 K2 C2 22.99(8) . . ?
O4 K2 O2 90.33(8) 4_456 3_547 ?
O4 K2 O3 68.88(7) 4_456 3_546 ?
O4 K2 O4 112.14(7) 4_456 . ?
O4 K2 O5 132.79(7) 4_456 4_556 ?
O4 K2 O5 106.52(7) . 4_556 ?
O4 K2 O6 75.22(8) 4_456 . ?
O4 K2 O6 172.00(8) 4_456 4_556 ?
O4 K2 O7 98.73(11) 4_456 . ?
O4 K2 O7 135.54(9) 4_456 1_556 ?
O4 K2 O7 68.24(8) 4_456 4_456 ?
O4 K2 O7 68.39(9) . . ?
O4 K2 O7 73.01(8) . 1_556 ?
O4 K2 O7 69.86(8) . 4_456 ?
O4 K2 H7B 90.9(11) 4_456 . ?
O4 K2 H7B 58.7(10) . . ?
O5 K2 C2 21.81(7) 4_556 4_556 ?
O5 K2 C2 122.62(7) 4_556 . ?
O5 K2 O7 80.88(8) 4_556 1_556 ?
O5 K2 O7 153.97(8) 4_556 4_456 ?
O5 K2 H7B 86.8(4) 4_556 . ?
O6 K2 C2 107.08(8) . 4_556 ?
O6 K2 C2 21.89(8) 4_556 4_556 ?
O6 K2 C2 22.47(8) . . ?
O6 K2 C2 91.64(8) 4_556 . ?
O6 K2 O2 165.54(7) . 3_547 ?
O6 K2 O3 106.41(7) . 3_546 ?
O6 K2 O4 70.28(7) 4_556 . ?
O6 K2 O4 43.22(8) . . ?
O6 K2 O5 121.68(7) . 4_556 ?
O6 K2 O5 41.01(7) 4_556 4_556 ?
O6 K2 O6 103.69(7) . 4_556 ?
O6 K2 O7 52.37(8) . . ?
O6 K2 O7 119.33(8) 4_556 4_456 ?
O6 K2 O7 52.25(9) 4_556 1_556 ?
O6 K2 O7 115.04(8) . 1_556 ?
O6 K2 O7 74.28(8) . 4_456 ?
O6 K2 O7 74.84(10) 4_556 . ?
O6 K2 H7B 36.5(3) . . ?
O6 K2 H7B 84.0(10) 4_556 . ?
O7 K2 C2 63.51(8) 4_456 . ?
O7 K2 C2 92.64(9) 1_556 . ?
O7 K2 C2 71.27(9) 1_556 4_556 ?
O7 K2 C2 64.19(10) . 4_556 ?
O7 K2 C2 141.21(9) 4_456 4_556 ?
O7 K2 C2 64.85(9) . . ?
O7 K2 O5 71.28(8) . 4_556 ?
O7 K2 O7 122.27(14) . 1_556 ?
O7 K2 O7 73.38(5) 1_556 4_456 ?
O7 K2 O7 126.47(6) . 4_456 ?
O7 K2 H7B 110.7(3) 4_456 . ?
O7 K2 H7B 123.9(12) 1_556 . ?
O7 K2 H7B 15.9(2) . . ?
C1 K3 C1 98.07(8) 3_546 4_556 ?
C1 K3 C2 112.72(9) 3_546 4 ?
C1 K3 O3 88.71(8) 3_546 4_556 ?
C1 K3 H7A 87.2(6) 3_546 . ?
C1 K3 H7A 172.4(4) 4_556 . ?
C2 K3 C1 107.07(9) 4 4_556 ?
C2 K3 H7A 65.7(4) 4 . ?
O1 K3 C1 76.31(10) 3_646 4_556 ?
O1 K3 C1 174.02(11) 3_646 3_546 ?
O1 K3 C2 71.35(10) 3_646 4 ?
O1 K3 O2 85.46(10) 3_646 4_556 ?
O1 K3 O2 155.32(9) 3_646 3_546 ?
O1 K3 O3 152.30(10) 3_646 3_546 ?
O1 K3 O3 85.32(10) 3_646 4_556 ?
O1 K3 O5 83.65(9) 3_646 4 ?
O1 K3 O6 75.83(10) 3_646 4 ?
O1 K3 H7A 98.6(6) 3_646 . ?
O2 K3 C1 89.79(8) 3_546 4_556 ?
O2 K3 C1 24.05(8) 3_546 3_546 ?
O2 K3 C1 23.50(8) 4_556 4_556 ?
O2 K3 C1 90.10(9) 4_556 3_546 ?
O2 K3 C2 90.15(8) 4_556 4 ?
O2 K3 C2 94.07(8) 3_546 4 ?
O2 K3 O2 74.50(9) 3_546 4_556 ?
O2 K3 O3 93.17(8) 4_556 3_546 ?
O2 K3 O3 43.31(7) 4_556 4_556 ?
O2 K3 O3 45.80(7) 3_546 3_546 ?
O2 K3 O3 89.65(8) 3_546 4_556 ?
O2 K3 O5 76.24(8) 3_546 4 ?
O2 K3 O6 99.08(8) 3_546 4 ?
O2 K3 H7A 152.3(6) 4_556 . ?
O2 K3 H7A 93.0(8) 3_546 . ?
O3 K3 C1 23.92(8) 3_546 3_546 ?
O3 K3 C1 23.04(8) 4_556 4_556 ?
O3 K3 C1 91.58(9) 3_546 4_556 ?
O3 K3 C2 136.35(8) 3_546 4 ?
O3 K3 C2 130.05(8) 4_556 4 ?
O3 K3 O3 75.11(9) 3_546 4_556 ?
O3 K3 H7A 95.4(5) 3_546 . ?
O3 K3 H7A 163.8(5) 4_556 . ?
O5 K3 C1 91.13(9) 4 4_556 ?
O5 K3 C1 98.64(9) 4 3_546 ?
O5 K3 C1 87.57(9) 4_556 4_556 ?
O5 K3 C1 95.32(9) 4_556 3_546 ?
O5 K3 C2 145.43(9) 4_556 4 ?
O5 K3 C2 23.80(8) 4 4 ?
O5 K3 O1 82.52(10) 4_556 3_646 ?
O5 K3 O2 70.43(7) 4 4_556 ?
O5 K3 O2 117.66(8) 4_556 3_546 ?
O5 K3 O2 110.38(8) 4_556 4_556 ?
O5 K3 O3 67.42(7) 4_556 4_556 ?
O5 K3 O3 72.02(8) 4_556 3_546 ?
O5 K3 O3 121.94(8) 4 3_546 ?
O5 K3 O3 113.43(7) 4 4_556 ?
O5 K3 O5 166.02(12) 4_556 4 ?
O5 K3 O6 128.16(8) 4_556 4 ?
O5 K3 O6 45.31(7) 4 4 ?
O5 K3 H7A 97.3(6) 4_556 . ?
O5 K3 H7A 82.7(5) 4 . ?
O6 K3 C1 109.71(9) 4 3_546 ?
O6 K3 C1 130.08(9) 4 4_556 ?
O6 K3 C2 23.91(8) 4 4 ?
O6 K3 O2 114.04(8) 4 4_556 ?
O6 K3 O3 128.85(8) 4 3_546 ?
O6 K3 O3 152.39(8) 4 4_556 ?
O6 K3 H7A 42.5(4) 4 . ?
O7 K3 C1 76.26(11) . 3_546 ?
O7 K3 C1 170.27(11) . 4_556 ?
O7 K3 C2 82.54(10) . 4 ?
O7 K3 O1 109.01(12) . 3_646 ?
O7 K3 O2 87.92(11) . 3_546 ?
O7 K3 O2 160.47(12) . 4_556 ?
O7 K3 O3 147.41(9) . 4_556 ?
O7 K3 O3 80.06(10) . 3_546 ?
O7 K3 O5 97.51(10) . 4 ?
O7 K3 O5 85.11(10) . 4_556 ?
O7 K3 O6 59.65(9) . 4 ?
O7 K3 H7A 17.3(3) . . ?
Rb1 Na1 Rb1 176.24(8) 1_454 1_554 ?
K3 Na1 Rb1 109.63(4) 3_556 1_554 ?
K3 Na1 Rb1 70.11(3) 3 1_454 ?
K3 Na1 Rb1 70.11(3) 4_455 1_554 ?
K3 Na1 Rb1 106.71(4) 4_455 1_454 ?
K3 Na1 Rb1 109.63(4) 4_456 1_454 ?
K3 Na1 Rb1 73.56(3) 3_556 1_454 ?
K3 Na1 Rb1 106.71(4) 3 1_554 ?
K3 Na1 Rb1 73.56(3) 4_456 1_554 ?
K3 Na1 K3 107.26(2) 3 3_556 ?
K3 Na1 K3 179.41(4) 3 4_456 ?
K3 Na1 K3 72.15(5) 3_556 4_456 ?
K3 Na1 K3 73.33(5) 4_455 3 ?
K3 Na1 K3 107.26(2) 4_455 4_456 ?
K3 Na1 K3 179.41(4) 4_455 3_556 ?
O2 Na1 Rb1 52.32(7) 2_564 1_454 ?
O2 Na1 Rb1 52.32(7) 1_554 1_554 ?
O2 Na1 Rb1 124.37(9) 1_554 1_454 ?
O2 Na1 Rb1 124.37(9) 2_564 1_554 ?
O2 Na1 K3 54.47(7) 1_554 3 ?
O2 Na1 K3 125.83(7) 2_564 3_556 ?
O2 Na1 K3 55.83(7) 2_564 3 ?
O2 Na1 K3 124.49(7) 2_564 4_456 ?
O2 Na1 K3 55.83(7) 1_554 4_455 ?
O2 Na1 K3 125.83(7) 1_554 4_456 ?
O2 Na1 K3 54.47(7) 2_564 4_455 ?
O2 Na1 K3 124.49(7) 1_554 3_556 ?
O2 Na1 O2 89.14(15) 2_564 1_554 ?
O3 Na1 Rb1 54.22(7) 2_565 1_454 ?
O3 Na1 Rb1 128.86(8) . 1_454 ?
O3 Na1 Rb1 128.86(8) 2_565 1_554 ?
O3 Na1 Rb1 54.23(7) . 1_554 ?
O3 Na1 K3 55.44(7) . 3_556 ?
O3 Na1 K3 60.90(8) . 4_456 ?
O3 Na1 K3 55.44(7) 2_565 4_456 ?
O3 Na1 K3 124.32(7) 2_565 3 ?
O3 Na1 K3 118.80(7) 2_565 4_455 ?
O3 Na1 K3 118.80(7) . 3 ?
O3 Na1 K3 124.32(7) . 4_455 ?
O3 Na1 K3 60.90(8) 2_565 3_556 ?
O3 Na1 O2 86.17(8) 2_565 2_564 ?
O3 Na1 O2 174.47(12) 2_565 1_554 ?
O3 Na1 O2 86.17(8) . 1_554 ?
O3 Na1 O2 174.47(12) . 2_564 ?
O3 Na1 O3 98.65(15) 2_565 . ?
O5 Na1 Rb1 128.00(7) 2_565 1_554 ?
O5 Na1 Rb1 52.20(7) 2_565 1_454 ?
O5 Na1 Rb1 128.00(7) . 1_454 ?
O5 Na1 Rb1 52.20(7) . 1_554 ?
O5 Na1 K3 51.82(8) . 4_456 ?
O5 Na1 K3 128.77(10) 2_565 4_455 ?
O5 Na1 K3 123.47(10) 2_565 4_456 ?
O5 Na1 K3 128.77(10) . 3 ?
O5 Na1 K3 51.82(8) 2_565 3_556 ?
O5 Na1 K3 123.47(10) . 3_556 ?
O5 Na1 K3 55.94(8) 2_565 3 ?
O5 Na1 K3 55.94(8) . 4_455 ?
O5 Na1 O2 88.25(10) 2_565 2_564 ?
O5 Na1 O2 95.12(10) . 2_564 ?
O5 Na1 O2 88.25(10) . 1_554 ?
O5 Na1 O2 95.12(10) 2_565 1_554 ?
O5 Na1 O3 89.25(10) 2_565 . ?
O5 Na1 O3 87.67(11) 2_565 2_565 ?
O5 Na1 O3 87.67(11) . . ?
O5 Na1 O3 89.25(11) . 2_565 ?
O5 Na1 O5 175.28(17) 2_565 . ?
Rb1 C1 Rb2 158.61(11) 1_554 3_557 ?
Rb1 C1 Rb2 70.85(7) 1_554 3_556 ?
Rb2 C1 Rb2 99.41(8) 3_557 3_556 ?
K1 C1 Rb1 108.35(9) . 1_554 ?
K1 C1 Rb2 73.96(7) . 3_557 ?
K1 C1 Rb2 159.60(10) . 3_556 ?
K3 C1 Rb1 78.31(8) 4_456 1_554 ?
K3 C1 Rb1 121.32(11) 3_556 1_554 ?
K3 C1 Rb2 72.15(7) 3_556 3_557 ?
K3 C1 Rb2 123.38(11) 4_456 3_556 ?
K3 C1 Rb2 75.84(7) 3_556 3_556 ?
K3 C1 Rb2 121.96(11) 4_456 3_557 ?
K3 C1 K1 75.04(8) 4_456 . ?
K3 C1 K1 118.67(11) 3_556 . ?
K3 C1 K3 81.81(8) 3_556 4_456 ?
O1 C1 Rb1 79.6(2) . 1_554 ?
O1 C1 Rb2 80.9(2) . 3_557 ?
O1 C1 Rb2 86.3(2) . 3_556 ?
O1 C1 K1 73.6(2) . . ?
O1 C1 K3 144.3(3) . 3_556 ?
O1 C1 K3 133.2(3) . 4_456 ?
O2 C1 Rb1 142.4(2) . 1_554 ?
O2 C1 Rb2 56.12(18) . 3_557 ?
O2 C1 Rb2 139.4(2) . 3_556 ?
O2 C1 K1 52.45(18) . . ?
O2 C1 K3 66.22(19) . 3_556 ?
O2 C1 K3 66.01(19) . 4_456 ?
O2 C1 O1 116.5(3) . . ?
O3 C1 Rb1 52.53(19) . 1_554 ?
O3 C1 Rb2 46.60(19) . 3_556 ?
O3 C1 Rb2 133.6(2) . 3_557 ?
O3 C1 K1 149.0(3) . . ?
O3 C1 K3 69.4(2) . 3_556 ?
O3 C1 K3 76.9(2) . 4_456 ?
O3 C1 O1 118.7(3) . . ?
O3 C1 O2 124.8(3) . . ?
Rb1 C2 Rb2 127.52(10) 1_554 4_456 ?
Rb1 C2 K2 147.41(11) 1_554 . ?
K2 C2 Rb2 83.58(7) . 4_456 ?
K3 C2 Rb1 77.16(8) 4_455 1_554 ?
K3 C2 Rb1 81.09(8) 4_456 1_554 ?
K3 C2 Rb2 73.67(7) 4_455 4_456 ?
K3 C2 Rb2 79.62(8) 4_456 4_456 ?
K3 C2 K2 97.77(9) 4_456 . ?
K3 C2 K2 127.19(11) 4_455 . ?
K3 C2 K3 122.95(11) 4_455 4_456 ?
O4 C2 Rb1 80.0(2) . 1_554 ?
O4 C2 Rb2 140.3(2) . 4_456 ?
O4 C2 K2 68.14(19) . . ?
O4 C2 K3 77.4(2) . 4_456 ?
O4 C2 K3 145.8(2) . 4_455 ?
O5 C2 Rb1 57.26(19) . 1_554 ?
O5 C2 Rb2 71.1(2) . 4_456 ?
O5 C2 K2 147.2(2) . . ?
O5 C2 K3 65.8(2) . 4_455 ?
O5 C2 K3 58.1(2) . 4_456 ?
O5 C2 O4 120.3(3) . . ?
O5 C2 O6 120.9(3) . . ?
O6 C2 Rb1 136.4(2) . 1_554 ?
O6 C2 Rb2 63.97(18) . 4_456 ?
O6 C2 K2 60.98(18) . . ?
O6 C2 K3 66.20(19) . 4_455 ?
O6 C2 K3 138.7(2) . 4_456 ?
O6 C2 O4 118.8(3) . . ?
Rb1 O1 Rb2 154.52(9) 1_554 3_557 ?
Rb1 O1 H1 59(3) 1_554 . ?
Rb2 O1 H1 125(3) 3_557 . ?
K1 O1 Rb1 110.72(11) . 1_554 ?
K1 O1 Rb2 74.82(7) . 3_557 ?
K1 O1 H1 155(4) . . ?
K3 O1 Rb1 82.90(10) 3_656 1_554 ?
K3 O1 Rb2 122.52(11) 3_656 3_557 ?
K3 O1 K1 81.76(9) 3_656 . ?
K3 O1 H1 74(4) 3_656 . ?
C1 O1 Rb1 78.3(2) . 1_554 ?
C1 O1 Rb2 77.7(2) . 3_557 ?
C1 O1 K1 83.4(2) . . ?
C1 O1 K3 150.1(3) . 3_656 ?
C1 O1 H1 114(4) . . ?
K1 O2 Rb2 91.23(8) . 3_557 ?
K1 O2 K3 89.08(8) . 4_456 ?
K1 O2 K3 163.57(11) . 3_556 ?
K3 O2 Rb2 165.04(10) 4_456 3_557 ?
K3 O2 Rb2 84.06(7) 3_556 3_557 ?
K3 O2 K3 91.47(8) 3_556 4_456 ?
Na1 O2 Rb2 85.95(8) 1_556 3_557 ?
Na1 O2 K1 83.61(8) 1_556 . ?
Na1 O2 K3 79.22(8) 1_556 4_456 ?
Na1 O2 K3 80.37(8) 1_556 3_556 ?
C1 O2 Rb2 103.7(2) . 3_557 ?
C1 O2 K1 106.7(2) . . ?
C1 O2 K3 89.7(2) . 3_556 ?
C1 O2 K3 90.5(2) . 4_456 ?
C1 O2 Na1 165.4(2) . 1_556 ?
Rb1 O3 Rb2 90.30(7) 1_554 3_556 ?
Rb1 O3 K3 88.41(8) 1_554 4_456 ?
Rb1 O3 K3 163.62(10) 1_554 3_556 ?
Rb2 O3 K3 163.69(10) 3_556 4_456 ?
K3 O3 Rb2 91.23(8) 3_556 3_556 ?
K3 O3 K3 85.56(7) 3_556 4_456 ?
Na1 O3 Rb1 82.75(8) . 1_554 ?
Na1 O3 Rb2 87.27(8) . 3_556 ?
Na1 O3 K3 81.04(8) . 3_556 ?
Na1 O3 K3 76.44(8) . 4_456 ?
C1 O3 Rb1 107.2(2) . 1_554 ?
C1 O3 Rb2 115.8(2) . 3_556 ?
C1 O3 K3 86.7(2) . 3_556 ?
C1 O3 K3 80.1(2) . 4_456 ?
C1 O3 Na1 154.2(2) . . ?
Rb2 O4 Rb1 84.98(8) 4_556 1_554 ?
Rb2 O4 K2 97.50(8) 4_556 . ?
Rb2 O4 K3 149.20(10) 4_556 4_456 ?
K2 O4 Rb1 164.56(11) . 1_554 ?
K2 O4 K3 103.35(9) . 4_456 ?
K3 O4 Rb1 80.91(6) 4_456 1_554 ?
C2 O4 Rb1 77.3(2) . 1_554 ?
C2 O4 Rb2 124.1(2) . 4_556 ?
C2 O4 K2 88.9(2) . . ?
C2 O4 K3 79.1(2) . 4_456 ?
Rb1 O5 Rb2 167.73(10) 1_554 4_456 ?
Rb1 O5 K3 89.90(8) 1_554 4_455 ?
K3 O5 Rb1 98.71(9) 4_456 1_554 ?
K3 O5 Rb2 89.80(8) 4_456 4_456 ?
K3 O5 Rb2 80.13(7) 4_455 4_456 ?
K3 O5 K3 166.02(12) 4_456 4_455 ?
Na1 O5 Rb1 87.21(8) . 1_554 ?
Na1 O5 Rb2 84.43(9) . 4_456 ?
Na1 O5 K3 86.94(10) . 4_456 ?
Na1 O5 K3 82.48(10) . 4_455 ?
C2 O5 Rb1 100.2(2) . 1_554 ?
C2 O5 Rb2 87.1(2) . 4_456 ?
C2 O5 K3 90.4(2) . 4_455 ?
C2 O5 K3 98.8(2) . 4_456 ?
C2 O5 Na1 169.7(3) . . ?
K2 O6 Rb2 96.84(8) . 4_456 ?
K3 O6 Rb2 82.76(7) 4_455 4_456 ?
K3 O6 K2 173.57(11) 4_455 . ?
C2 O6 Rb2 94.1(2) . 4_456 ?
C2 O6 K2 96.5(2) . . ?
C2 O6 K3 89.9(2) . 4_455 ?
Rb2 O7 Rb2 146.94(12) 1_554 4_556 ?
Rb2 O7 H7A 67(3) 1_554 . ?
Rb2 O7 H7A 81(3) 4_556 . ?
Rb2 O7 H7B 89(4) 1_554 . ?
Rb2 O7 H7B 89(4) 4_556 . ?
K2 O7 Rb2 89.04(11) . 4_556 ?
K2 O7 Rb2 122.27(14) . 1_554 ?
K2 O7 H7A 170(3) . . ?
K2 O7 H7B 76(3) . . ?
K3 O7 Rb2 81.95(11) . 1_554 ?
K3 O7 Rb2 109.02(14) . 4_556 ?
K3 O7 K2 92.83(10) . . ?
K3 O7 H7A 92(3) . . ?
K3 O7 H7B 158(4) . . ?
H7A O7 H7B 102(2) . . ?

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
_geom_hbond_publ_flag
O1 H1 O4 0.944(13) 1.575(16) 2.513(4) 172(5) 2_665 yes
O7 H7A O6 0.857(13) 2.09(3) 2.786(4) 138(4) 4 yes
O7 H7B O6 0.849(13) 1.86(2) 2.661(4) 157(5) . yes

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
Rb1 C1 O1 Rb2 171.34(8) 1_554 . . 3_557 ?
Rb1 C1 O1 K1 -112.80(8) 1_554 . . . ?
Rb1 C1 O1 K3 -52.2(5) 1_554 . . 3_656 ?
Rb1 C1 O2 Rb2 165.1(3) 1_554 . . 3_557 ?
Rb1 C1 O2 K1 69.6(4) 1_554 . . . ?
Rb1 C1 O2 K3 -111.0(3) 1_554 . . 3_556 ?
Rb1 C1 O2 K3 -19.6(4) 1_554 . . 4_456 ?
Rb1 C1 O2 Na1 -64.2(11) 1_554 . . 1_556 ?
Rb1 C1 O3 Rb2 -98.97(19) 1_554 . . 3_556 ?
Rb1 C1 O3 K3 85.19(12) 1_554 . . 4_456 ?
Rb1 C1 O3 K3 171.25(16) 1_554 . . 3_556 ?
Rb1 C1 O3 Na1 109.7(6) 1_554 . . . ?
Rb1 C2 O4 Rb2 -74.86(19) 1_554 . . 4_556 ?
Rb1 C2 O4 K2 -173.15(9) 1_554 . . . ?
Rb1 C2 O4 K3 83.02(6) 1_554 . . 4_456 ?
Rb1 C2 O5 Rb2 170.07(13) 1_554 . . 4_456 ?
Rb1 C2 O5 K3 89.98(11) 1_554 . . 4_455 ?
Rb1 C2 O5 K3 -100.58(14) 1_554 . . 4_456 ?
Rb1 C2 O5 Na1 136.1(15) 1_554 . . . ?
Rb1 C2 O6 Rb2 -118.0(3) 1_554 . . 4_456 ?
Rb1 C2 O6 K2 144.6(2) 1_554 . . . ?
Rb1 C2 O6 K3 -35.3(3) 1_554 . . 4_455 ?
Rb2 C1 O1 Rb1 -171.34(8) 3_557 . . 1_554 ?
Rb2 C1 O1 Rb1 -71.19(5) 3_556 . . 1_554 ?
Rb2 C1 O1 Rb2 100.16(6) 3_556 . . 3_557 ?
Rb2 C1 O1 K1 75.85(6) 3_557 . . . ?
Rb2 C1 O1 K1 176.01(9) 3_556 . . . ?
Rb2 C1 O1 K3 -123.4(5) 3_556 . . 3_656 ?
Rb2 C1 O1 K3 136.4(5) 3_557 . . 3_656 ?
Rb2 C1 O2 Rb2 -61.3(3) 3_556 . . 3_557 ?
Rb2 C1 O2 K1 -156.9(2) 3_556 . . . ?
Rb2 C1 O2 K1 -95.53(15) 3_557 . . . ?
Rb2 C1 O2 K3 175.29(15) 3_557 . . 4_456 ?
Rb2 C1 O2 K3 83.82(10) 3_557 . . 3_556 ?
Rb2 C1 O2 K3 114.0(3) 3_556 . . 4_456 ?
Rb2 C1 O2 K3 22.5(3) 3_556 . . 3_556 ?
Rb2 C1 O2 Na1 69.3(11) 3_556 . . 1_556 ?
Rb2 C1 O2 Na1 130.7(10) 3_557 . . 1_556 ?
Rb2 C1 O3 Rb1 98.97(19) 3_556 . . 1_554 ?
Rb2 C1 O3 Rb1 152.88(19) 3_557 . . 1_554 ?
Rb2 C1 O3 Rb2 53.9(4) 3_557 . . 3_556 ?
Rb2 C1 O3 K3 -35.9(3) 3_557 . . 3_556 ?
Rb2 C1 O3 K3 -89.78(16) 3_556 . . 3_556 ?
Rb2 C1 O3 K3 -175.84(16) 3_556 . . 4_456 ?
Rb2 C1 O3 K3 -121.9(3) 3_557 . . 4_456 ?
Rb2 C1 O3 Na1 -151.3(7) 3_556 . . . ?
Rb2 C1 O3 Na1 -97.4(6) 3_557 . . . ?
Rb2 C2 O4 Rb1 -139.0(3) 4_456 . . 1_554 ?
Rb2 C2 O4 Rb2 146.1(2) 4_456 . . 4_556 ?
Rb2 C2 O4 K2 47.8(3) 4_456 . . . ?
Rb2 C2 O4 K3 -56.0(3) 4_456 . . 4_456 ?
Rb2 C2 O5 Rb1 -170.07(13) 4_456 . . 1_554 ?
Rb2 C2 O5 K3 89.35(10) 4_456 . . 4_456 ?
Rb2 C2 O5 K3 -80.09(7) 4_456 . . 4_455 ?
Rb2 C2 O5 Na1 -34.0(14) 4_456 . . . ?
Rb2 C2 O6 K2 -97.39(11) 4_456 . . . ?
Rb2 C2 O6 K3 82.73(8) 4_456 . . 4_455 ?
K1 C1 O1 Rb1 112.80(8) . . . 1_554 ?
K1 C1 O1 Rb2 -75.85(6) . . . 3_557 ?
K1 C1 O1 K3 60.6(5) . . . 3_656 ?
K1 C1 O2 Rb2 95.53(15) . . . 3_557 ?
K1 C1 O2 K3 179.35(16) . . . 3_556 ?
K1 C1 O2 K3 -89.18(12) . . . 4_456 ?
K1 C1 O2 Na1 -133.8(10) . . . 1_556 ?
K1 C1 O3 Rb1 -59.6(5) . . . 1_554 ?
K1 C1 O3 Rb2 -158.6(3) . . . 3_556 ?
K1 C1 O3 K3 25.6(4) . . . 4_456 ?
K1 C1 O3 K3 111.6(4) . . . 3_556 ?
K1 C1 O3 Na1 50.1(9) . . . . ?
K2 C2 O4 Rb1 173.15(9) . . . 1_554 ?
K2 C2 O4 Rb2 98.30(19) . . . 4_556 ?
K2 C2 O4 K3 -103.83(8) . . . 4_456 ?
K2 C2 O5 Rb1 148.3(4) . . . 1_554 ?
K2 C2 O5 Rb2 -41.6(4) . . . 4_456 ?
K2 C2 O5 K3 47.8(5) . . . 4_456 ?
K2 C2 O5 K3 -121.7(4) . . . 4_455 ?
K2 C2 O5 Na1 -75.6(16) . . . . ?
K2 C2 O6 Rb2 97.39(11) . . . 4_456 ?
K2 C2 O6 K3 -179.88(13) . . . 4_455 ?
K3 C1 O1 Rb1 -130.5(4) 3_556 . . 1_554 ?
K3 C1 O1 Rb1 62.9(3) 4_456 . . 1_554 ?
K3 C1 O1 Rb2 -125.7(3) 4_456 . . 3_557 ?
K3 C1 O1 Rb2 40.8(4) 3_556 . . 3_557 ?
K3 C1 O1 K1 116.7(4) 3_556 . . . ?
K3 C1 O1 K1 -49.9(3) 4_456 . . . ?
K3 C1 O1 K3 10.7(8) 4_456 . . 3_656 ?
K3 C1 O1 K3 177.2(2) 3_556 . . 3_656 ?
K3 C1 O2 Rb2 -175.29(15) 4_456 . . 3_557 ?
K3 C1 O2 Rb2 -83.82(10) 3_556 . . 3_557 ?
K3 C1 O2 K1 89.18(12) 4_456 . . . ?
K3 C1 O2 K1 -179.35(16) 3_556 . . . ?
K3 C1 O2 K3 91.47(8) 3_556 . . 4_456 ?
K3 C1 O2 K3 -91.47(8) 4_456 . . 3_556 ?
K3 C1 O2 Na1 46.8(9) 3_556 . . 1_556 ?
K3 C1 O2 Na1 -44.6(9) 4_456 . . 1_556 ?
K3 C1 O3 Rb1 -85.19(12) 4_456 . . 1_554 ?
K3 C1 O3 Rb1 -171.25(16) 3_556 . . 1_554 ?
K3 C1 O3 Rb2 175.84(16) 4_456 . . 3_556 ?
K3 C1 O3 Rb2 89.78(16) 3_556 . . 3_556 ?
K3 C1 O3 K3 86.06(7) 4_456 . . 3_556 ?
K3 C1 O3 K3 -86.06(7) 3_556 . . 4_456 ?
K3 C1 O3 Na1 24.6(6) 4_456 . . . ?
K3 C1 O3 Na1 -61.5(5) 3_556 . . . ?
K3 C2 O4 Rb1 -83.02(6) 4_456 . . 1_554 ?
K3 C2 O4 Rb1 48.5(4) 4_455 . . 1_554 ?
K3 C2 O4 Rb2 -26.4(5) 4_455 . . 4_556 ?
K3 C2 O4 Rb2 -157.9(2) 4_456 . . 4_556 ?
K3 C2 O4 K2 -124.7(4) 4_455 . . . ?
K3 C2 O4 K2 103.83(8) 4_456 . . . ?
K3 C2 O4 K3 131.5(4) 4_455 . . 4_456 ?
K3 C2 O5 Rb1 -89.98(11) 4_455 . . 1_554 ?
K3 C2 O5 Rb1 100.58(14) 4_456 . . 1_554 ?
K3 C2 O5 Rb2 -89.35(10) 4_456 . . 4_456 ?
K3 C2 O5 Rb2 80.09(7) 4_455 . . 4_456 ?
K3 C2 O5 K3 -169.44(15) 4_456 . . 4_455 ?
K3 C2 O5 K3 169.44(15) 4_455 . . 4_456 ?
K3 C2 O5 Na1 -123.4(15) 4_456 . . . ?
K3 C2 O5 Na1 46.1(14) 4_455 . . . ?
K3 C2 O6 Rb2 30.8(3) 4_456 . . 4_456 ?
K3 C2 O6 Rb2 -82.73(8) 4_455 . . 4_456 ?
K3 C2 O6 K2 179.88(13) 4_455 . . . ?
K3 C2 O6 K2 -66.6(3) 4_456 . . . ?
K3 C2 O6 K3 113.5(3) 4_456 . . 4_455 ?
O1 C1 O2 Rb2 56.7(4) . . . 3_557 ?
O1 C1 O2 K1 -38.8(4) . . . . ?
O1 C1 O2 K3 140.6(3) . . . 3_556 ?
O1 C1 O2 K3 -128.0(3) . . . 4_456 ?
O1 C1 O2 Na1 -172.6(8) . . . 1_556 ?
O1 C1 O3 Rb1 47.2(4) . . . 1_554 ?
O1 C1 O3 Rb2 -51.8(4) . . . 3_556 ?
O1 C1 O3 K3 -141.6(3) . . . 3_556 ?
O1 C1 O3 K3 132.4(4) . . . 4_456 ?
O1 C1 O3 Na1 156.9(4) . . . . ?
O2 C1 O1 Rb1 144.0(3) . . . 1_554 ?
O2 C1 O1 Rb2 -44.7(3) . . . 3_557 ?
O2 C1 O1 K1 31.2(3) . . . . ?
O2 C1 O1 K3 91.7(6) . . . 3_656 ?
O2 C1 O3 Rb1 -133.1(3) . . . 1_554 ?
O2 C1 O3 Rb2 127.9(3) . . . 3_556 ?
O2 C1 O3 K3 -47.9(3) . . . 4_456 ?
O2 C1 O3 K3 38.1(4) . . . 3_556 ?
O2 C1 O3 Na1 -23.4(8) . . . . ?
O3 C1 O1 Rb1 -36.3(3) . . . 1_554 ?
O3 C1 O1 Rb2 135.1(3) . . . 3_557 ?
O3 C1 O1 K1 -149.1(3) . . . . ?
O3 C1 O1 K3 -88.5(6) . . . 3_656 ?
O3 C1 O2 Rb2 -123.0(3) . . . 3_557 ?
O3 C1 O2 K1 141.5(3) . . . . ?
O3 C1 O2 K3 -39.2(4) . . . 3_556 ?
O3 C1 O2 K3 52.3(4) . . . 4_456 ?
O3 C1 O2 Na1 7.7(12) . . . 1_556 ?
O4 C2 O5 Rb1 52.0(4) . . . 1_554 ?
O4 C2 O5 Rb2 -137.9(3) . . . 4_456 ?
O4 C2 O5 K3 142.0(3) . . . 4_455 ?
O4 C2 O5 K3 -48.5(4) . . . 4_456 ?
O4 C2 O5 Na1 -171.9(12) . . . . ?
O4 C2 O6 Rb2 135.1(3) . . . 4_456 ?
O4 C2 O6 K2 37.7(3) . . . . ?
O4 C2 O6 K3 -142.2(3) . . . 4_455 ?
O5 C2 O4 Rb1 -42.3(3) . . . 1_554 ?
O5 C2 O4 Rb2 -117.2(3) . . . 4_556 ?
O5 C2 O4 K2 144.5(3) . . . . ?
O5 C2 O4 K3 40.7(3) . . . 4_456 ?
O5 C2 O6 Rb2 -44.6(3) . . . 4_456 ?
O5 C2 O6 K2 -142.0(3) . . . . ?
O5 C2 O6 K3 38.1(3) . . . 4_455 ?
O6 C2 O4 Rb1 137.9(3) . . . 1_554 ?
O6 C2 O4 Rb2 63.1(4) . . . 4_556 ?
O6 C2 O4 K2 -35.2(3) . . . . ?
O6 C2 O4 K3 -139.0(3) . . . 4_456 ?
O6 C2 O5 Rb1 -128.3(3) . . . 1_554 ?
O6 C2 O5 Rb2 41.8(3) . . . 4_456 ?
O6 C2 O5 K3 -38.3(3) . . . 4_455 ?
O6 C2 O5 K3 131.2(3) . . . 4_456 ?
O6 C2 O5 Na1 7.8(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.880(13)
2 0.120(13)

####################################################################### 
# 
# 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_nakcoh-final
_database_code_depnum_ccdc_archive 'CCDC 2412562'
loop_
_audit_author_name
_audit_author_address
'MUHAMMAD MUJAHID IQBAL'
;Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-12-23 deposited with the CCDC.	2026-04-09 downloaded from the CCDC.
;
_audit_creation_date             2024-11-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'C4 H2 K5 Na O12'
_chemical_formula_sum            'C4 H2 K5 Na O12'
_chemical_formula_weight         460.535
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
K 0.21174 0.26561 8.21860 7.43980 1.05190 0.86590 12.79490 0.77480 213.18700
41.68410 1.42279994488
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Na 0.03665 0.02467 4.76260 3.17360 1.26740 1.11280 3.28500 8.84220 0.31360
129.42400 0.675999999046
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   16.707(2)
_cell_length_b                   5.6033(6)
_cell_length_c                   13.8756(19)
_cell_angle_alpha                90
_cell_angle_beta                 103.955(5)
_cell_angle_gamma                90
_cell_volume                     1260.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5837
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.51
_exptl_absorpt_coefficient_mu    1.841
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6407
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.427
_exptl_crystal_description       block
_exptl_crystal_F_000             916.937
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.9922
_diffrn_reflns_Laue_measured_fraction_max 0.9815
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10842
_diffrn_reflns_point_group_measured_fraction_full 0.9922
_diffrn_reflns_point_group_measured_fraction_max 0.9815
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.51
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 0.9922
_diffrn_measured_fraction_theta_max 0.9815
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -21
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                1238
_reflns_number_total             1433
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.3909
_refine_diff_density_min         -0.3037
_refine_diff_density_rms         0.0878
_refine_ls_d_res_high            0.7690
_refine_ls_d_res_low             8.1069
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0397
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1433
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0184
_refine_ls_restrained_S_all      1.0389
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+0.5859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0486
_refine_ls_wR_factor_ref         0.0510
_olex2_refinement_description    
;
1. Restrained distances
 O5-H5
 0.95 with sigma of 0.02
 H5-O5
 0.86 with sigma of 0.01
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
K1 K 0.606949(17) 0.02772(5) 0.70729(2) 0.01976(10) Uani 1.000000 1 . . .
K2 K 0.5 0.5 0.0 0.02593(12) Uani 1.000000 2 S T P
K3 K 0.800560(17) 0.97669(5) 0.10867(2) 0.02416(10) Uani 1.000000 1 . . .
Na1 Na 0.5 0.47362(13) 0.25 0.02001(17) Uani 1.000000 2 S T P
C1 C 0.57859(8) -0.0160(2) 0.41766(10) 0.0162(3) Uani 1.000000 1 . . .
C2 C 0.68108(8) 0.4947(2) 0.15611(9) 0.0151(2) Uani 1.000000 1 . . .
O1 O 0.61396(7) -0.01490(17) 0.51242(7) 0.0303(3) Uani 1.000000 1 . . .
O2 O 0.56274(5) -0.21572(15) 0.37280(6) 0.0209(2) Uani 1.000000 1 . . .
O3 O 0.56097(5) 0.18172(16) 0.37331(6) 0.0225(2) Uani 1.000000 1 . . .
O4 O 0.61352(5) 0.45928(16) 0.18019(7) 0.0197(2) Uani 1.000000 1 . . .
O5 O 0.69453(6) 0.37736(18) 0.07816(6) 0.0252(2) Uani 1.000000 1 D . .
O6 O 0.73498(5) 0.63712(16) 0.19943(6) 0.0236(2) Uani 1.000000 1 . . .
H5 H 0.6583(12) 0.262(3) 0.0534(17) 0.110(10) Uiso 1.000000 1 D . .


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
K1 Na1 3.4441(7) 4_566 ?
K1 C1 3.0686(14) 4_556 ?
K1 C1 3.1665(13) 3_656 ?
K1 C2 3.1019(12) 4_566 ?
K1 O1 2.7449(11) . ?
K1 O2 2.9770(9) 3_656 ?
K1 O2 2.7834(9) 4_556 ?
K1 O3 2.8509(10) 4_556 ?
K1 O3 2.9974(10) 3_656 ?
K1 O4 2.7604(10) 4_556 ?
K1 O6 2.8682(10) 4_566 ?
K1 O6 2.8025(10) 7_656 ?
K1 H5 2.97(2) 4_556 ?
K2 C2 3.2687(13) 3_665 ?
K2 C2 3.2687(13) . ?
K2 O1 3.2992(11) 2_665 ?
K2 O1 3.2992(11) 4 ?
K2 O2 2.7647(9) 4 ?
K2 O2 2.7647(9) 2_665 ?
K2 O3 2.8587(9) 2_655 ?
K2 O3 2.8587(9) 4_565 ?
K2 O4 2.7592(9) 3_665 ?
K2 O4 2.7592(9) . ?
K2 O5 3.2421(10) . ?
K2 O5 3.2421(10) 3_665 ?
K2 H5 2.89(2) . ?
K2 H5 2.89(2) 3_665 ?
K3 Na1 3.4346(5) 5 ?
K3 C1 3.4910(12) 6_655 ?
K3 C2 3.5135(13) . ?
K3 C2 3.2054(13) 6_655 ?
K3 O1 3.0887(12) 4_565 ?
K3 O2 2.8229(9) 6_665 ?
K3 O3 2.8049(10) 6_655 ?
K3 O4 2.9368(10) 6_655 ?
K3 O5 2.7383(10) 7_665 ?
K3 O5 2.8277(10) 1_565 ?
K3 O6 3.0023(10) 6_655 ?
K3 O6 2.6593(10) . ?
K3 H5 2.90(2) 7_665 ?
K3 H5 2.81(3) 1_565 ?
Na1 O2 2.4841(10) 1_565 ?
Na1 O2 2.4841(10) 2_665 ?
Na1 O3 2.4082(10) . ?
Na1 O3 2.4082(10) 2_655 ?
Na1 O4 2.3298(9) . ?
Na1 O4 2.3298(9) 2_655 ?
C1 O1 1.3051(17) . ?
C1 O2 1.2769(15) . ?
C1 O3 1.2671(15) . ?
C2 O4 1.2676(16) . ?
C2 O5 1.3305(15) . ?
C2 O6 1.2441(15) . ?
O5 H5 0.896(8) . ?

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
C1 K1 Na1 69.40(2) 4_556 4_566 ?
C1 K1 Na1 68.35(2) 3_656 4_566 ?
C2 K1 Na1 65.92(3) 4_566 4_566 ?
C2 K1 C1 106.54(3) 4_566 3_656 ?
C2 K1 C1 113.45(3) 4_566 4_556 ?
O1 K1 Na1 112.78(2) . 4_566 ?
O1 K1 C1 74.19(3) . 3_656 ?
O1 K1 C1 171.20(3) . 4_556 ?
O1 K1 C2 74.65(3) . 4_566 ?
O2 K1 Na1 44.788(17) 3_656 4_566 ?
O2 K1 Na1 45.500(18) 4_556 4_566 ?
O2 K1 C1 92.30(3) 4_556 3_656 ?
O2 K1 C1 23.73(3) 3_656 3_656 ?
O2 K1 C1 24.59(3) 4_556 4_556 ?
O2 K1 C1 90.63(3) 3_656 4_556 ?
O2 K1 C2 93.58(3) 4_556 4_566 ?
O2 K1 C2 90.35(3) 3_656 4_566 ?
O2 K1 O1 158.21(3) 4_556 . ?
O2 K1 O1 85.76(3) 3_656 . ?
O3 K1 Na1 84.499(19) 3_656 4_566 ?
O3 K1 Na1 86.724(19) 4_556 4_566 ?
O3 K1 C1 23.52(3) 3_656 3_656 ?
O3 K1 C1 90.07(3) 3_656 4_556 ?
O3 K1 C1 24.36(3) 4_556 4_556 ?
O3 K1 C1 90.85(3) 4_556 3_656 ?
O3 K1 C2 129.92(3) 3_656 4_566 ?
O3 K1 C2 137.76(3) 4_556 4_566 ?
O3 K1 O1 81.77(3) 3_656 . ?
O3 K1 O1 147.56(3) 4_556 . ?
O3 K1 O2 43.77(2) 3_656 3_656 ?
O3 K1 O2 91.68(3) 4_556 3_656 ?
O3 K1 O2 92.60(3) 3_656 4_556 ?
O3 K1 O2 46.55(3) 4_556 4_556 ?
O4 K1 Na1 149.86(2) 4_556 4_566 ?
O4 K1 C1 88.32(3) 4_556 3_656 ?
O4 K1 C1 97.40(3) 4_556 4_556 ?
O4 K1 C2 142.22(3) 4_556 4_566 ?
O4 K1 O1 76.54(3) 4_556 . ?
O4 K1 O2 111.38(3) 4_556 3_656 ?
O4 K1 O2 120.91(3) 4_556 4_556 ?
O4 K1 O3 68.07(2) 4_556 3_656 ?
O4 K1 O3 74.36(3) 4_556 4_556 ?
O6 K1 Na1 131.16(2) 7_656 4_566 ?
O6 K1 Na1 84.144(19) 4_566 4_566 ?
O6 K1 C1 159.24(3) 7_656 3_656 ?
O6 K1 C1 129.30(3) 4_566 3_656 ?
O6 K1 C1 84.15(3) 7_656 4_556 ?
O6 K1 C1 109.75(3) 4_566 4_556 ?
O6 K1 C2 23.64(3) 4_566 4_566 ?
O6 K1 C2 90.36(3) 7_656 4_566 ?
O6 K1 O1 99.61(3) 7_656 . ?
O6 K1 O1 79.05(3) 4_566 . ?
O6 K1 O2 98.72(3) 7_656 4_556 ?
O6 K1 O2 113.95(2) 4_566 3_656 ?
O6 K1 O2 174.57(3) 7_656 3_656 ?
O6 K1 O2 97.60(3) 4_566 4_556 ?
O6 K1 O3 84.18(3) 7_656 4_556 ?
O6 K1 O3 137.41(3) 7_656 3_656 ?
O6 K1 O3 130.47(3) 4_566 4_556 ?
O6 K1 O3 151.84(3) 4_566 3_656 ?
O6 K1 O4 125.98(3) 4_566 4_556 ?
O6 K1 O4 70.92(3) 7_656 4_556 ?
H5 K1 Na1 145.0(2) 4_556 4_566 ?
H5 K1 C1 90.5(4) 4_556 3_656 ?
H5 K1 C1 144.1(3) 4_556 4_556 ?
H5 K1 C2 96.1(5) 4_556 4_566 ?
H5 K1 O1 32.4(3) 4_556 . ?
H5 K1 O2 168.7(3) 4_556 4_556 ?
H5 K1 O2 109.8(3) 4_556 3_656 ?
H5 K1 O3 122.5(4) 4_556 4_556 ?
H5 K1 O3 85.7(5) 4_556 3_656 ?
H5 K1 O4 48.2(4) 4_556 4_556 ?
H5 K1 O6 89.0(5) 4_556 4_566 ?
H5 K1 O6 75.4(3) 4_556 7_656 ?
C2 K2 C2 180.0 3_665 . ?
O1 K2 C2 118.18(3) 2_665 . ?
O1 K2 C2 118.18(3) 4 3_665 ?
O1 K2 C2 61.82(3) 4 . ?
O1 K2 C2 61.82(3) 2_665 3_665 ?
O1 K2 O1 180.0 4 2_665 ?
O2 K2 C2 89.14(3) 4 . ?
O2 K2 C2 90.86(3) 4 3_665 ?
O2 K2 C2 90.86(3) 2_665 . ?
O2 K2 C2 89.14(3) 2_665 3_665 ?
O2 K2 O1 41.91(2) 2_665 2_665 ?
O2 K2 O1 138.09(2) 2_665 4 ?
O2 K2 O1 138.09(2) 4 2_665 ?
O2 K2 O1 41.91(2) 4 4 ?
O2 K2 O2 180.0 4 2_665 ?
O3 K2 C2 90.17(3) 2_655 3_665 ?
O3 K2 C2 90.17(3) 4_565 . ?
O3 K2 C2 89.83(3) 2_655 . ?
O3 K2 C2 89.83(3) 4_565 3_665 ?
O3 K2 O1 105.04(3) 2_655 2_665 ?
O3 K2 O1 105.04(3) 4_565 4 ?
O3 K2 O1 74.96(3) 2_655 4 ?
O3 K2 O1 74.96(3) 4_565 2_665 ?
O3 K2 O2 73.78(3) 2_655 2_665 ?
O3 K2 O2 73.78(3) 4_565 4 ?
O3 K2 O2 106.22(3) 2_655 4 ?
O3 K2 O2 106.22(3) 4_565 2_665 ?
O3 K2 O3 180.0 4_565 2_655 ?
O4 K2 C2 157.71(3) . 3_665 ?
O4 K2 C2 22.29(3) 3_665 3_665 ?
O4 K2 C2 22.29(3) . . ?
O4 K2 C2 157.71(3) 3_665 . ?
O4 K2 O1 112.17(2) 3_665 4 ?
O4 K2 O1 112.17(2) . 2_665 ?
O4 K2 O1 67.83(2) 3_665 2_665 ?
O4 K2 O1 67.83(2) . 4 ?
O4 K2 O2 104.31(3) . 4 ?
O4 K2 O2 75.69(3) 3_665 4 ?
O4 K2 O2 75.69(3) . 2_665 ?
O4 K2 O2 104.31(3) 3_665 2_665 ?
O4 K2 O3 109.87(3) . 4_565 ?
O4 K2 O3 70.13(3) 3_665 4_565 ?
O4 K2 O3 109.87(3) 3_665 2_655 ?
O4 K2 O3 70.13(3) . 2_655 ?
O4 K2 O4 180.0 3_665 . ?
O5 K2 C2 23.58(3) 3_665 3_665 ?
O5 K2 C2 23.58(3) . . ?
O5 K2 C2 156.42(3) 3_665 . ?
O5 K2 C2 156.42(3) . 3_665 ?
O5 K2 O1 135.35(2) . 2_665 ?
O5 K2 O1 44.65(2) . 4 ?
O5 K2 O1 44.65(2) 3_665 2_665 ?
O5 K2 O1 135.35(2) 3_665 4 ?
O5 K2 O2 65.64(2) 3_665 2_665 ?
O5 K2 O2 114.36(2) . 2_665 ?
O5 K2 O2 65.64(2) . 4 ?
O5 K2 O2 114.36(2) 3_665 4 ?
O5 K2 O3 98.00(2) . 2_655 ?
O5 K2 O3 82.00(2) . 4_565 ?
O5 K2 O3 98.00(2) 3_665 4_565 ?
O5 K2 O3 82.00(2) 3_665 2_655 ?
O5 K2 O4 42.68(2) . . ?
O5 K2 O4 42.68(2) 3_665 3_665 ?
O5 K2 O4 137.32(2) . 3_665 ?
O5 K2 O4 137.32(2) 3_665 . ?
O5 K2 O5 180.0 3_665 . ?
H5 K2 C2 35.3(3) 3_665 3_665 ?
H5 K2 C2 35.3(3) . . ?
H5 K2 C2 144.7(3) 3_665 . ?
H5 K2 C2 144.7(3) . 3_665 ?
H5 K2 O1 29.2(2) . 4 ?
H5 K2 O1 150.8(2) 3_665 4 ?
H5 K2 O1 29.2(2) 3_665 2_665 ?
H5 K2 O1 150.8(2) . 2_665 ?
H5 K2 O2 124.5(4) . 2_665 ?
H5 K2 O2 124.5(4) 3_665 4 ?
H5 K2 O2 55.5(4) . 4 ?
H5 K2 O2 55.5(4) 3_665 2_665 ?
H5 K2 O3 89.7(4) . 2_655 ?
H5 K2 O3 90.3(4) . 4_565 ?
H5 K2 O3 90.3(4) 3_665 2_655 ?
H5 K2 O3 89.7(4) 3_665 4_565 ?
H5 K2 O4 49.0(4) . . ?
H5 K2 O4 49.0(4) 3_665 3_665 ?
H5 K2 O4 131.0(4) . 3_665 ?
H5 K2 O4 131.0(4) 3_665 . ?
H5 K2 O5 15.5(2) . . ?
H5 K2 O5 164.5(2) . 3_665 ?
H5 K2 O5 164.5(2) 3_665 . ?
H5 K2 O5 15.5(2) 3_665 3_665 ?
H5 K2 H5 180.0 3_665 . ?
C1 K3 Na1 63.25(2) 6_655 5 ?
C2 K3 Na1 113.95(2) . 5 ?
C2 K3 Na1 65.00(2) 6_655 5 ?
C2 K3 C1 77.34(3) . 6_655 ?
C2 K3 C1 102.46(3) 6_655 6_655 ?
O1 K3 Na1 170.49(2) 4_565 5 ?
O1 K3 C1 123.95(3) 4_565 6_655 ?
O1 K3 C2 106.07(3) 4_565 6_655 ?
O1 K3 C2 64.82(3) 4_565 . ?
O2 K3 Na1 45.49(2) 6_665 5 ?
O2 K3 C1 90.96(3) 6_665 6_655 ?
O2 K3 C2 159.38(3) 6_665 . ?
O2 K3 C2 90.65(3) 6_665 6_655 ?
O2 K3 O1 135.00(3) 6_665 4_565 ?
O3 K3 Na1 43.98(2) 6_655 5 ?
O3 K3 C1 19.60(3) 6_655 6_655 ?
O3 K3 C2 91.38(3) 6_655 . ?
O3 K3 C2 93.06(3) 6_655 6_655 ?
O3 K3 O1 143.53(3) 6_655 4_565 ?
O3 K3 O2 73.73(3) 6_655 6_665 ?
O4 K3 Na1 41.993(17) 6_655 5 ?
O4 K3 C1 85.54(3) 6_655 6_655 ?
O4 K3 C2 87.17(3) 6_655 . ?
O4 K3 C2 23.30(3) 6_655 6_655 ?
O4 K3 O1 129.28(3) 6_655 4_565 ?
O4 K3 O2 74.89(2) 6_655 6_665 ?
O4 K3 O3 72.38(3) 6_655 6_655 ?
O5 K3 Na1 107.20(2) 7_665 5 ?
O5 K3 Na1 125.16(2) 1_565 5 ?
O5 K3 C1 89.26(3) 7_665 6_655 ?
O5 K3 C1 165.80(3) 1_565 6_655 ?
O5 K3 C2 105.94(3) 1_565 . ?
O5 K3 C2 123.71(3) 7_665 . ?
O5 K3 C2 159.59(3) 7_665 6_655 ?
O5 K3 C2 91.72(3) 1_565 6_655 ?
O5 K3 O1 80.07(3) 7_665 4_565 ?
O5 K3 O1 49.44(3) 1_565 4_565 ?
O5 K3 O2 72.28(3) 7_665 6_665 ?
O5 K3 O2 89.58(3) 1_565 6_665 ?
O5 K3 O3 92.75(3) 7_665 6_655 ?
O5 K3 O3 162.68(3) 1_565 6_655 ?
O5 K3 O4 146.65(3) 7_665 6_655 ?
O5 K3 O4 108.27(3) 1_565 6_655 ?
O6 K3 Na1 100.36(2) . 5 ?
O6 K3 Na1 82.370(18) 6_655 5 ?
O6 K3 C1 78.37(3) . 6_655 ?
O6 K3 C1 124.94(3) 6_655 6_655 ?
O6 K3 C2 17.02(3) . . ?
O6 K3 C2 59.31(3) . 6_655 ?
O6 K3 C2 79.70(3) 6_655 . ?
O6 K3 C2 22.82(3) 6_655 6_655 ?
O6 K3 O1 76.48(3) . 4_565 ?
O6 K3 O1 88.16(3) 6_655 4_565 ?
O6 K3 O2 144.13(3) . 6_665 ?
O6 K3 O2 93.73(3) 6_655 6_665 ?
O6 K3 O3 87.78(3) . 6_655 ?
O6 K3 O3 115.64(3) 6_655 6_655 ?
O6 K3 O4 70.24(3) . 6_655 ?
O6 K3 O4 43.85(2) 6_655 6_655 ?
O6 K3 O5 140.52(3) . 7_665 ?
O6 K3 O5 108.92(3) . 1_565 ?
O6 K3 O5 69.16(2) 6_655 1_565 ?
O6 K3 O5 143.87(3) 6_655 7_665 ?
H5 K3 Na1 142.9(2) 1_565 5 ?
H5 K3 Na1 93.8(4) 7_665 5 ?
H5 K3 C1 153.2(3) 1_565 6_655 ?
H5 K3 C1 93.8(5) 7_665 6_655 ?
H5 K3 C2 90.4(3) 1_565 . ?
H5 K3 C2 141.7(2) 7_665 . ?
H5 K3 C2 97.3(5) 1_565 6_655 ?
H5 K3 C2 142.3(2) 7_665 6_655 ?
H5 K3 O1 31.17(19) 1_565 4_565 ?
H5 K3 O1 91.9(4) 7_665 4_565 ?
H5 K3 O2 106.8(2) 1_565 6_665 ?
H5 K3 O2 54.9(3) 7_665 6_665 ?
H5 K3 O3 169.6(5) 1_565 6_655 ?
H5 K3 O3 91.3(5) 7_665 6_655 ?
H5 K3 O4 117.9(4) 1_565 6_655 ?
H5 K3 O4 129.8(3) 7_665 6_655 ?
H5 K3 O5 77.8(5) 1_565 7_665 ?
H5 K3 O5 74.9(5) 7_665 1_565 ?
H5 K3 O5 18.27(19) 1_565 1_565 ?
H5 K3 O5 18.0(2) 7_665 7_665 ?
H5 K3 O6 96.8(4) 1_565 . ?
H5 K3 O6 74.8(5) 1_565 6_655 ?
H5 K3 O6 132.1(4) 7_665 6_655 ?
H5 K3 O6 158.4(2) 7_665 . ?
K1 Na1 K1 71.557(16) 4_565 3_666 ?
K3 Na1 K1 67.794(9) 6_645 4_565 ?
K3 Na1 K1 111.704(15) 5_445 4_565 ?
K3 Na1 K1 111.704(15) 6_645 3_666 ?
K3 Na1 K1 67.794(9) 5_445 3_666 ?
K3 Na1 K3 179.43(3) 6_645 5_445 ?
O2 Na1 K1 57.59(2) 2_665 4_565 ?
O2 Na1 K1 57.59(2) 1_565 3_666 ?
O2 Na1 K1 53.05(2) 2_665 3_666 ?
O2 Na1 K1 53.05(2) 1_565 4_565 ?
O2 Na1 K3 54.13(2) 2_665 5_445 ?
O2 Na1 K3 125.38(3) 1_565 5_445 ?
O2 Na1 K3 125.38(3) 2_665 6_645 ?
O2 Na1 K3 54.13(2) 1_565 6_645 ?
O2 Na1 O2 91.03(4) 2_665 1_565 ?
O3 Na1 K1 121.68(2) . 4_565 ?
O3 Na1 K1 125.23(2) . 3_666 ?
O3 Na1 K1 125.23(2) 2_655 4_565 ?
O3 Na1 K1 121.68(2) 2_655 3_666 ?
O3 Na1 K3 126.51(3) . 5_445 ?
O3 Na1 K3 53.98(2) . 6_645 ?
O3 Na1 K3 53.98(2) 2_655 5_445 ?
O3 Na1 K3 126.51(3) 2_655 6_645 ?
O3 Na1 O2 87.27(3) . 1_565 ?
O3 Na1 O2 178.14(4) 2_655 1_565 ?
O3 Na1 O2 178.14(4) . 2_665 ?
O3 Na1 O2 87.27(3) 2_655 2_665 ?
O3 Na1 O3 94.44(5) . 2_655 ?
O4 Na1 K1 127.42(3) 2_655 4_565 ?
O4 Na1 K1 56.52(2) 2_655 3_666 ?
O4 Na1 K1 127.42(3) . 3_666 ?
O4 Na1 K1 56.52(2) . 4_565 ?
O4 Na1 K3 57.50(2) . 6_645 ?
O4 Na1 K3 122.53(2) . 5_445 ?
O4 Na1 K3 122.53(2) 2_655 6_645 ?
O4 Na1 K3 57.50(2) 2_655 5_445 ?
O4 Na1 O2 89.44(3) 2_655 1_565 ?
O4 Na1 O2 89.44(3) . 2_665 ?
O4 Na1 O2 93.34(3) 2_655 2_665 ?
O4 Na1 O2 93.34(3) . 1_565 ?
O4 Na1 O3 85.89(3) . 2_655 ?
O4 Na1 O3 91.42(3) . . ?
O4 Na1 O3 91.42(3) 2_655 2_655 ?
O4 Na1 O3 85.89(3) 2_655 . ?
O4 Na1 O4 176.05(6) . 2_655 ?
K3 C1 K1 118.27(4) 6_645 3_656 ?
K3 C1 K1 72.03(3) 6_645 4 ?
O1 C1 K1 145.31(9) . 4 ?
O1 C1 K1 134.21(9) . 3_656 ?
O1 C1 K3 88.22(7) . 6_645 ?
O2 C1 K1 65.10(6) . 4 ?
O2 C1 K1 69.78(6) . 3_656 ?
O2 C1 K3 134.36(8) . 6_645 ?
O2 C1 O1 119.05(11) . . ?
O3 C1 K1 68.15(7) . 4 ?
O3 C1 K1 70.74(7) . 3_656 ?
O3 C1 K3 47.95(6) . 6_645 ?
O3 C1 O1 118.74(11) . . ?
O3 C1 O2 122.21(12) . . ?
K2 C2 K1 77.71(3) . 4_565 ?
K3 C2 K1 69.89(2) . 4_565 ?
K3 C2 K1 74.90(3) 6_645 4_565 ?
K3 C2 K2 110.23(3) . . ?
K3 C2 K2 121.40(4) 6_645 . ?
O4 C2 K1 69.20(6) . 4_565 ?
O4 C2 K2 55.63(6) . . ?
O4 C2 K3 66.38(6) . 6_645 ?
O4 C2 K3 138.77(8) . . ?
O5 C2 K1 140.14(8) . 4_565 ?
O5 C2 K2 77.09(7) . . ?
O5 C2 K3 144.96(8) . 6_645 ?
O5 C2 K3 90.72(7) . . ?
O5 C2 O4 118.20(11) . . ?
O6 C2 K1 67.59(7) . 4_565 ?
O6 C2 K2 139.54(8) . . ?
O6 C2 K3 69.38(7) . 6_645 ?
O6 C2 K3 38.73(6) . . ?
O6 C2 O4 124.05(12) . . ?
O6 C2 O5 117.72(12) . . ?
K2 O1 K1 87.82(3) 4_556 . ?
K3 O1 K1 81.17(3) 4_566 . ?
K3 O1 K2 126.10(3) 4_566 4_556 ?
C1 O1 K1 151.20(9) . . ?
C1 O1 K2 80.10(7) . 4_556 ?
C1 O1 K3 126.90(8) . 4_566 ?
K2 O2 K1 164.09(3) 2_645 4 ?
K2 O2 K1 88.20(2) 2_645 3_656 ?
K3 O2 K1 157.93(3) 6_635 3_656 ?
K3 O2 K1 86.36(2) 6_635 4 ?
K3 O2 K2 90.75(3) 6_635 2_645 ?
Na1 O2 K1 77.62(2) 1_545 3_656 ?
Na1 O2 K1 81.45(3) 1_545 4 ?
Na1 O2 K2 82.64(3) 1_545 2_645 ?
Na1 O2 K3 80.38(3) 1_545 6_635 ?
C1 O2 K1 86.48(7) . 3_656 ?
C1 O2 K1 90.31(7) . 4 ?
C1 O2 K2 105.05(7) . 2_645 ?
C1 O2 K3 115.00(7) . 6_635 ?
C1 O2 Na1 162.20(8) . 1_545 ?
K2 O3 K1 163.56(3) 2_655 4 ?
K2 O3 K1 91.92(2) 2_655 3_656 ?
K3 O3 K1 86.41(3) 6_645 4 ?
K3 O3 K1 160.32(3) 6_645 3_656 ?
K3 O3 K2 89.20(3) 6_645 2_655 ?
Na1 O3 K1 81.70(3) 2_655 4 ?
Na1 O3 K1 78.66(3) 2_655 3_656 ?
Na1 O3 K2 82.00(3) 2_655 2_655 ?
Na1 O3 K3 82.04(3) 2_655 6_645 ?
C1 O3 K1 85.74(7) . 3_656 ?
C1 O3 K1 87.49(7) . 4 ?
C1 O3 K2 108.81(7) . 2_655 ?
C1 O3 K3 112.45(7) . 6_645 ?
C1 O3 Na1 161.41(8) . 2_655 ?
K2 O4 K1 99.44(3) . 4 ?
K3 O4 K1 85.58(3) 6_645 4 ?
K3 O4 K2 164.80(3) 6_645 . ?
Na1 O4 K1 85.09(3) 2_655 4 ?
Na1 O4 K2 85.60(3) 2_655 . ?
Na1 O4 K3 80.51(3) 2_655 6_645 ?
C2 O4 K1 104.96(7) . 4 ?
C2 O4 K2 102.08(7) . . ?
C2 O4 K3 90.33(7) . 6_645 ?
C2 O4 Na1 165.93(8) . 2_655 ?
K3 O5 K2 139.43(4) 1_545 . ?
K3 O5 K2 82.90(2) 7_665 . ?
C2 O5 K2 79.33(7) . . ?
C2 O5 K3 132.18(8) . 7_665 ?
C2 O5 K3 119.56(7) . 1_545 ?
H5 O5 K2 59.6(16) . . ?
H5 O5 K3 91.4(16) . 7_665 ?
H5 O5 K3 79.9(16) . 1_545 ?
H5 O5 C2 116.0(16) . . ?
K3 O6 K1 81.81(2) 6_645 7_656 ?
K3 O6 K1 81.57(2) 6_645 4_565 ?
K3 O6 K1 90.26(3) . 7_656 ?
K3 O6 K1 86.89(3) . 4_565 ?
C2 O6 K1 88.78(7) . 4_565 ?
C2 O6 K1 120.23(8) . 7_656 ?
C2 O6 K3 124.26(8) . . ?
C2 O6 K3 87.80(7) . 6_645 ?
K2 H5 K1 91.8(6) . 4 ?
K3 H5 K1 82.2(6) 1_545 4 ?
K3 H5 K1 175.5(5) 7_665 4 ?
K3 H5 K2 86.7(7) 7_665 . ?
K3 H5 K2 172.5(6) 1_545 . ?
O5 H5 K1 113.8(18) . 4 ?
O5 H5 K2 104.9(18) . . ?
O5 H5 K3 70.7(14) . 7_665 ?
O5 H5 K3 81.8(16) . 1_545 ?

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
O5 H5 O1 0.896(8) 1.608(11) 2.4853(14) 166(3) 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
K1 C1 O1 K1 171.86(4) 4 . . . ?
K1 C1 O1 K1 -11.30(19) 3_656 . . . ?
K1 C1 O1 K2 -121.57(14) 4 . . 4_556 ?
K1 C1 O1 K2 55.28(8) 3_656 . . 4_556 ?
K1 C1 O1 K3 -176.63(5) 3_656 . . 4_566 ?
K1 C1 O1 K3 6.53(17) 4 . . 4_566 ?
K1 C1 O2 K1 -88.62(3) 4 . . 3_656 ?
K1 C1 O2 K1 88.62(2) 3_656 . . 4 ?
K1 C1 O2 K2 -87.19(2) 3_656 . . 2_645 ?
K1 C1 O2 K2 -175.811(19) 4 . . 2_645 ?
K1 C1 O2 K3 86.12(3) 4 . . 6_635 ?
K1 C1 O2 K3 174.75(3) 3_656 . . 6_635 ?
K1 C1 O2 Na1 -62.00(18) 4 . . 1_545 ?
K1 C1 O2 Na1 26.62(18) 3_656 . . 1_545 ?
K1 C1 O3 K1 87.18(3) 4 . . 3_656 ?
K1 C1 O3 K1 -87.18(3) 3_656 . . 4 ?
K1 C1 O3 K2 177.76(2) 4 . . 2_655 ?
K1 C1 O3 K2 90.58(3) 3_656 . . 2_655 ?
K1 C1 O3 K3 -85.07(3) 4 . . 6_645 ?
K1 C1 O3 K3 -172.25(2) 3_656 . . 6_645 ?
K1 C1 O3 Na1 54.30(17) 4 . . 2_655 ?
K1 C1 O3 Na1 -32.88(17) 3_656 . . 2_655 ?
K1 C2 O4 K1 -167.579(13) 4_565 . . 4 ?
K1 C2 O4 K2 89.08(2) 4_565 . . . ?
K1 C2 O4 K3 -82.07(3) 4_565 . . 6_645 ?
K1 C2 O4 Na1 -33.0(2) 4_565 . . 2_655 ?
K1 C2 O5 K2 -52.03(10) 4_565 . . . ?
K1 C2 O5 K3 18.07(16) 4_565 . . 7_665 ?
K1 C2 O5 K3 166.54(9) 4_565 . . 1_545 ?
K1 C2 O6 K1 160.81(4) 4_565 . . 7_656 ?
K1 C2 O6 K3 -85.40(4) 4_565 . . . ?
K1 C2 O6 K3 81.61(3) 4_565 . . 6_645 ?
K1 O1 C1 K1 -11.3(2) . . . 3_656 ?
K1 O1 C1 K1 171.86(9) . . . 4 ?
K1 O1 C1 K3 117.81(16) . . . 6_645 ?
K1 O1 C1 O2 -100.66(16) . . . . ?
K1 O1 C1 O3 79.20(17) . . . . ?
K1 O2 C1 K1 88.62(5) 4 . . 3_656 ?
K1 O2 C1 K1 -88.62(6) 3_656 . . 4 ?
K1 O2 C1 K3 -21.61(6) 4 . . 6_645 ?
K1 O2 C1 K3 -110.23(5) 3_656 . . 6_645 ?
K1 O2 C1 O1 -141.18(7) 4 . . . ?
K1 O2 C1 O1 130.20(7) 3_656 . . . ?
K1 O2 C1 O3 38.98(7) 4 . . . ?
K1 O2 C1 O3 -49.65(7) 3_656 . . . ?
K1 O3 C1 K1 -87.18(5) 4 . . 3_656 ?
K1 O3 C1 K1 87.18(5) 3_656 . . 4 ?
K1 O3 C1 K3 85.07(9) 4 . . 6_645 ?
K1 O3 C1 K3 172.25(9) 3_656 . . 6_645 ?
K1 O3 C1 O1 -130.60(7) 3_656 . . . ?
K1 O3 C1 O1 142.22(7) 4 . . . ?
K1 O3 C1 O2 -37.93(7) 4 . . . ?
K1 O3 C1 O2 49.25(6) 3_656 . . . ?
K1 O4 C2 K1 -167.58(7) 4 . . 4_565 ?
K1 O4 C2 K2 103.34(8) 4 . . . ?
K1 O4 C2 K3 -174.99(3) 4 . . . ?
K1 O4 C2 K3 -85.51(6) 4 . . 6_645 ?
K1 O4 C2 O5 55.70(7) 4 . . . ?
K1 O4 C2 O6 -126.09(7) 4 . . . ?
K1 O6 C2 K1 160.81(10) 7_656 . . 4_565 ?
K1 O6 C2 K2 33.02(7) 4_565 . . . ?
K1 O6 C2 K2 -166.166(15) 7_656 . . . ?
K1 O6 C2 K3 -113.79(15) 7_656 . . . ?
K1 O6 C2 K3 79.20(7) 7_656 . . 6_645 ?
K1 O6 C2 K3 -81.61(5) 4_565 . . 6_645 ?
K1 O6 C2 K3 85.40(12) 4_565 . . . ?
K1 O6 C2 O4 -42.06(7) 4_565 . . . ?
K1 O6 C2 O4 118.75(8) 7_656 . . . ?
K1 O6 C2 O5 -63.03(8) 7_656 . . . ?
K1 O6 C2 O5 136.16(6) 4_565 . . . ?
K2 C2 O4 K3 -171.151(17) 3_665 . . 6_645 ?
K2 C2 O4 K3 -171.151(17) . . . 6_645 ?
K2 C2 O4 Na1 -122.1(2) . . . 2_655 ?
K2 C2 O4 Na1 -122.1(2) 3_665 . . 2_655 ?
K2 C2 O5 K3 -141.43(3) 3_665 . . 1_545 ?
K2 C2 O5 K3 -141.43(3) . . . 1_545 ?
K2 C2 O5 K3 70.10(6) 3_665 . . 7_665 ?
K2 C2 O5 K3 70.10(6) . . . 7_665 ?
K2 C2 O6 K3 114.64(12) . . . 6_645 ?
K2 C2 O6 K3 114.64(12) 3_665 . . 6_645 ?
K2 C2 O6 K3 -52.38(14) . . . . ?
K2 C2 O6 K3 -52.38(14) 3_665 . . . ?
K2 O1 C1 K3 -175.613(18) 4_556 . . 6_645 ?
K2 O1 C1 K3 -175.613(18) 2_645 . . 6_645 ?
K2 O1 C1 O2 -34.08(7) 2_645 . . . ?
K2 O1 C1 O2 -34.08(7) 4_556 . . . ?
K2 O1 C1 O3 145.77(5) 2_645 . . . ?
K2 O1 C1 O3 145.77(5) 4_556 . . . ?
K2 O2 C1 K3 162.58(2) 2_645 . . 6_645 ?
K2 O2 C1 K3 162.58(2) 4_556 . . 6_645 ?
K2 O2 C1 O1 43.01(8) 2_645 . . . ?
K2 O2 C1 O1 43.01(8) 4_556 . . . ?
K2 O2 C1 O3 -136.83(7) 2_645 . . . ?
K2 O2 C1 O3 -136.83(7) 4_556 . . . ?
K2 O3 C1 K3 -97.17(10) 4_566 . . 6_645 ?
K2 O3 C1 K3 -97.17(10) 2_655 . . 6_645 ?
K2 O3 C1 O1 -40.02(8) 4_566 . . . ?
K2 O3 C1 O1 -40.02(8) 2_655 . . . ?
K2 O3 C1 O2 139.83(7) 4_566 . . . ?
K2 O3 C1 O2 139.83(7) 2_655 . . . ?
K2 O4 C2 K3 171.15(7) 3_665 . . 6_645 ?
K2 O4 C2 K3 171.15(7) . . . 6_645 ?
K2 O4 C2 K3 81.67(7) 3_665 . . . ?
K2 O4 C2 K3 81.67(7) . . . . ?
K2 O4 C2 O5 -47.64(7) 3_665 . . . ?
K2 O4 C2 O5 -47.64(7) . . . . ?
K2 O4 C2 O6 130.57(7) 3_665 . . . ?
K2 O4 C2 O6 130.57(7) . . . . ?
K2 O5 C2 K3 127.17(7) 3_665 . . 6_645 ?
K2 O5 C2 K3 127.17(7) . . . 6_645 ?
K2 O5 C2 K3 -110.60(2) . . . . ?
K2 O5 C2 K3 -110.60(2) 3_665 . . . ?
K2 O5 C2 O4 38.74(7) . . . . ?
K2 O5 C2 O4 38.74(7) 3_665 . . . ?
K2 O5 C2 O6 -139.58(6) 3_665 . . . ?
K2 O5 C2 O6 -139.58(6) . . . . ?
K3 C1 O1 K3 -47.52(5) 6_645 . . 4_566 ?
K3 C1 O2 K3 64.52(11) 6_645 . . 6_635 ?
K3 C1 O2 Na1 -83.6(2) 6_645 . . 1_545 ?
K3 C1 O3 Na1 139.4(2) 6_645 . . 2_655 ?
K3 C2 O4 K3 -89.48(10) . . . 6_645 ?
K3 C2 O4 Na1 49.0(2) 6_645 . . 2_655 ?
K3 C2 O4 Na1 -40.4(3) . . . 2_655 ?
K3 C2 O5 K3 -162.73(9) 6_645 . . 7_665 ?
K3 C2 O5 K3 107.97(3) . . . 1_545 ?
K3 C2 O5 K3 -14.26(16) 6_645 . . 1_545 ?
K3 C2 O5 K3 -40.50(7) . . . 7_665 ?
K3 C2 O6 K3 -167.01(4) 6_645 . . . ?
K3 C2 O6 K3 167.01(5) . . . 6_645 ?
K3 O1 C1 K3 -47.52(6) 4_566 . . 6_645 ?
K3 O1 C1 O2 94.01(9) 4_566 . . . ?
K3 O1 C1 O3 -86.13(9) 4_566 . . . ?
K3 O2 C1 K3 64.52(8) 6_635 . . 6_645 ?
K3 O2 C1 O1 -55.05(8) 6_635 . . . ?
K3 O2 C1 O3 125.10(7) 6_635 . . . ?
K3 O3 C1 O1 57.15(8) 6_645 . . . ?
K3 O3 C1 O2 -123.00(7) 6_645 . . . ?
K3 O4 C2 K3 -89.48(6) 6_645 . . . ?
K3 O4 C2 O5 141.21(6) 6_645 . . . ?
K3 O4 C2 O6 -40.58(7) 6_645 . . . ?
K3 O5 C2 K3 107.97(6) 1_545 . . . ?
K3 O5 C2 K3 -162.73(3) 7_665 . . 6_645 ?
K3 O5 C2 K3 -14.26(13) 1_545 . . 6_645 ?
K3 O5 C2 K3 -40.50(7) 7_665 . . . ?
K3 O5 C2 O4 108.84(10) 7_665 . . . ?
K3 O5 C2 O4 -102.69(8) 1_545 . . . ?
K3 O5 C2 O6 78.99(8) 1_545 . . . ?
K3 O5 C2 O6 -69.48(10) 7_665 . . . ?
K3 O6 C2 K3 -167.01(11) . . . 6_645 ?
K3 O6 C2 K3 167.01(12) 6_645 . . . ?
K3 O6 C2 O4 -127.46(8) . . . . ?
K3 O6 C2 O4 39.56(7) 6_645 . . . ?
K3 O6 C2 O5 50.76(9) . . . . ?
K3 O6 C2 O5 -142.23(6) 6_645 . . . ?
Na1 O2 C1 O1 156.8(3) 1_545 . . . ?
Na1 O2 C1 O1 156.8(3) 2_645 . . . ?
Na1 O2 C1 O3 -23.0(3) 2_645 . . . ?
Na1 O2 C1 O3 -23.0(3) 1_545 . . . ?
Na1 O3 C1 O1 -163.5(3) 2_655 . . . ?
Na1 O3 C1 O1 -163.5(3) . . . . ?
Na1 O3 C1 O2 16.4(2) . . . . ?
Na1 O3 C1 O2 16.4(2) 2_655 . . . ?
Na1 O4 C2 O5 -169.8(3) . . . . ?
Na1 O4 C2 O5 -169.8(3) 2_655 . . . ?
Na1 O4 C2 O6 8.4(3) . . . . ?
Na1 O4 C2 O6 8.4(3) 2_655 . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
O5 H5 1 0.9500 0.0200 0.0543
H5 O5 1 0.8600 0.0100 -0.0357

