# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_3149-dn-300k_autored
_database_code_depnum_ccdc_archive 'CCDC 2503104'
loop_
_audit_author_name
_audit_author_address
'Liu hongming'
;Guangxi University
China
;
_audit_update_record             
;
2025-11-15 deposited with the CCDC.	2026-01-13 downloaded from the CCDC.
;
_audit_creation_date             2025-08-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H4 Na2 O4'
_chemical_formula_sum            'C8 H4 Na2 O4'
_chemical_formula_weight         210.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNO
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.7373(8)
_cell_length_b                   3.54730(10)
_cell_length_c                   10.8108(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.844(4)
_cell_angle_gamma                90
_cell_volume                     728.15(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3985
_cell_measurement_temperature    301.29(13)
_cell_measurement_theta_max      28.8160
_cell_measurement_theta_min      2.1420
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.933
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8322
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.366
_diffrn_reflns_theta_min         2.145
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      301.29(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  75.00   0.50    0.08    --   10.52  57.00  60.00  184
  2  ω     -6.00  20.00   0.50    0.08    --   10.52 -51.00  61.00   52
  3  ω    -55.00 -29.00   0.50    0.08    --   10.52 -51.00  61.00   52
  4  ω    -17.00  86.00   0.50    0.08    --   10.52  57.00-150.00  206
  5  ω     41.00  66.00   0.50    0.08    --  -11.15  51.00-152.00   50
  6  ω    -19.00   7.00   0.50    0.08    --  -11.15  51.00-152.00   52
  7  ω    -11.00  54.00   0.50    0.08    --   10.52 -99.00-150.00  130
  8  ω     10.00  39.00   0.50    0.08    --   10.52 -99.00 -60.00   58
  9  ω    -11.00  40.00   0.50    0.08    --   10.52 -99.00 -30.00  102
 10  ω    -11.00  55.00   0.50    0.08    --   10.52 -99.00  60.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0159431000
_diffrn_orient_matrix_UB_12      -0.1387546000
_diffrn_orient_matrix_UB_13      -0.0301057000
_diffrn_orient_matrix_UB_21      -0.0168949000
_diffrn_orient_matrix_UB_22      0.0783166000
_diffrn_orient_matrix_UB_23      -0.0609861000
_diffrn_orient_matrix_UB_31      0.0292585000
_diffrn_orient_matrix_UB_32      0.1208177000
_diffrn_orient_matrix_UB_33      0.0049492000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1450
_reflns_number_total             1696
_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       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.106a 64-bit (release 01-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.018(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   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         1696
_refine_ls_number_restraints     322
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0285P)²+1.4528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1169
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0(10)
 1(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 O2A-C4A \\sim O2-C4
 with sigma of 0.02
 O1-C4 \\sim O1-C4A
 with sigma of 0.02
 C3A-C2A \\sim C3-C2
 with sigma of 0.02
 C4A-C2A \\sim C2-C4
 with sigma of 0.02
 O1-C4A \\sim O1-C4
 with sigma of 0.02
 C1A-C2A \\sim C1-C2
 with sigma of 0.02
 C8A-C6A \\sim C6-C8
 with sigma of 0.02
 C5-C6 \\sim C6A-C5A
 with sigma of 0.02
 O4A-C8A \\sim O4-C8
 with sigma of 0.02
 C6A-C7A \\sim C7-C6
 with sigma of 0.02
 O3-C8A \\sim O3-C8
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim C1 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.01 within 2A
O1 \\sim O2A \\sim C1A \\sim C2A \\sim C3A \\sim C4A: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.01 within 2A
O3 \\sim O4 \\sim C5 \\sim C6 \\sim C7 \\sim C8: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.01 within 2A
O3 \\sim O4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.01 within 2A
Uanis(C4A) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.005
Uanis(C2A) \\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.001
Uanis(O4A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C7A)
\\sim Ueq, Uanis(C6A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.005
5. Rigid body (RIGU) restrains
 O1, O2A, C1A, C2A, C3A, C4A
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 O1, O2, C1, C2, C3, C4
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 O3, O4A, C5A, C6A, C7A, C8A
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 O3, O4, C5, C6, C7, C8
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
6. Others
 Sof(O2A)=Sof(O4A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=
 Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=1-FVAR(1)
 Sof(O2)=Sof(O4)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=
 Sof(H5)=Sof(C6)=Sof(C7)=Sof(H7)=Sof(C8)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C1A(H1A), C3(H3), C3A(H3A), C5(H5), C5A(H5A), C7(H7), C7A(H7A)
;
_atom_sites_solution_hydrogens   geom
_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 0.70292(5) 0.2294(3) 0.29393(9) 0.0258(3) Uani 1 1 d . . . . .
Na2 Na 0.79783(5) 0.7326(3) 0.59133(9) 0.0247(3) Uani 1 1 d . . . . .
O1 O 0.81510(8) 0.2316(5) 0.44723(16) 0.0229(4) Uani 1 1 d D U . . .
O2 O 0.8331(3) 0.3055(11) 0.2544(4) 0.0224(8) Uani 0.846(4) 1 d D U P A 1
O2A O 0.8317(17) 0.185(6) 0.254(2) 0.023(5) Uani 0.154(4) 1 d D U P A 2
O3 O 0.68564(8) 0.7540(6) 0.63225(16) 0.0230(4) Uani 1 1 d D U . . .
O4 O 0.6681(2) 0.6820(10) 0.4219(4) 0.0232(7) Uani 0.846(4) 1 d D U P A 3
O4A O 0.6648(13) 0.819(5) 0.419(2) 0.023(4) Uani 0.154(4) 1 d D U P A 4
C1 C 0.97243(14) 0.5706(8) 0.3703(3) 0.0163(6) Uani 0.846(4) 1 d D U P A 1
H1 H 0.954092 0.620453 0.283098 0.020 Uiso 0.846(4) 1 calc R U P A 1
C1A C 0.9737(7) -0.071(4) 0.3703(14) 0.018(3) Uani 0.154(4) 1 d D U P A 2
H1A H 0.956276 -0.117695 0.282727 0.022 Uiso 0.154(4) 1 calc R U P A 2
C2 C 0.92928(13) 0.4174(8) 0.4398(2) 0.0136(6) Uani 0.846(4) 1 d D U P A 1
C2A C 0.9296(7) 0.078(4) 0.4375(12) 0.019(3) Uani 0.154(4) 1 d D U P A 2
C3 C 0.95752(15) 0.3504(11) 0.5701(3) 0.0173(6) Uani 0.846(4) 1 d D U P A 1
H3 H 0.929117 0.251359 0.617998 0.021 Uiso 0.846(4) 1 calc R U P A 1
C3A C 0.9572(9) 0.152(6) 0.5693(14) 0.018(3) Uani 0.154(4) 1 d D U P A 2
H3A H 0.928525 0.256409 0.615864 0.022 Uiso 0.154(4) 1 calc R U P A 2
C4 C 0.85362(17) 0.3096(11) 0.3748(3) 0.0151(8) Uani 0.846(4) 1 d D U P A 1
C4A C 0.8539(9) 0.183(7) 0.3744(18) 0.021(5) Uani 0.154(4) 1 d D U P A 2
C5 C 0.52769(14) 0.4258(9) 0.3978(3) 0.0183(6) Uani 0.846(4) 1 d D U P A 3
H5 H 0.545991 0.374409 0.328909 0.022 Uiso 0.846(4) 1 calc R U P A 3
C5A C 0.5269(7) 1.072(4) 0.3968(11) 0.010(3) Uani 0.154(4) 1 d D U P A 4
H5A H 0.544861 1.124608 0.327604 0.012 Uiso 0.154(4) 1 calc R U P A 4
C6 C 0.57110(13) 0.5789(8) 0.5103(2) 0.0148(6) Uani 0.846(4) 1 d D U P A 3
C6A C 0.5701(6) 0.926(4) 0.5085(11) 0.013(3) Uani 0.154(4) 1 d D U P A 4
C7 C 0.54271(15) 0.6509(11) 0.6126(3) 0.0181(6) Uani 0.846(4) 1 d D U P A 3
H7 H 0.571141 0.751289 0.688588 0.022 Uiso 0.846(4) 1 calc R U P A 3
C7A C 0.5425(7) 0.859(5) 0.6125(13) 0.012(3) Uani 0.154(4) 1 d D U P A 4
H7A H 0.571707 0.765763 0.689006 0.015 Uiso 0.154(4) 1 calc R U P A 4
C8 C 0.64689(19) 0.6778(11) 0.5215(4) 0.0166(8) Uani 0.846(4) 1 d D U P A 3
C8A C 0.6453(8) 0.804(6) 0.5205(15) 0.012(4) Uani 0.154(4) 1 d D U P A 4


_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 Na1 3.54729(10) 1_565 ?
Na1 O1 2.3759(19) . ?
Na1 O2 2.731(6) . ?
Na1 O2A 2.70(3) . ?
Na1 O3 2.406(2) 4_565 ?
Na1 O3 2.491(2) 4_575 ?
Na1 O4 2.342(4) . ?
Na1 O4 2.584(4) 1_545 ?
Na1 O4A 2.252(19) 1_545 ?
Na1 O4A 2.706(18) . ?
Na1 C4 2.876(3) . ?
Na1 C4A 2.872(17) . ?
Na2 Na2 3.54730(10) 1_545 ?
Na2 O1 2.448(2) . ?
Na2 O1 2.442(2) 1_565 ?
Na2 O2 2.563(4) 4_566 ?
Na2 O2 2.368(4) 4_576 ?
Na2 O2A 2.26(2) 4_566 ?
Na2 O2A 2.68(2) 4_576 ?
Na2 O3 2.3746(19) . ?
Na2 O4 2.717(4) . ?
Na2 O4A 2.79(3) . ?
Na2 C8 2.873(4) . ?
Na2 C8A 2.907(16) . ?
O1 C4 1.262(4) . ?
O1 C4A 1.251(16) . ?
O2 C4 1.253(4) . ?
O2A C4A 1.255(17) . ?
O3 C8 1.262(4) . ?
O3 C8A 1.265(15) . ?
O4 C8 1.257(4) . ?
O4A C8A 1.258(16) . ?
C1 H1 0.9300 . ?
C1 C2 1.391(3) . ?
C1 C3 1.385(4) 3_766 ?
C1A H1A 0.9300 . ?
C1A C2A 1.384(15) . ?
C1A C3A 1.37(2) 3_756 ?
C2 C3 1.386(4) . ?
C2 C4 1.516(4) . ?
C2A C3A 1.404(15) . ?
C2A C4A 1.509(16) . ?
C3 H3 0.9300 . ?
C3A H3A 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.393(4) . ?
C5 C7 1.390(4) 3_666 ?
C5A H5A 0.9300 . ?
C5A C6A 1.377(14) . ?
C5A C7A 1.368(19) 3_676 ?
C6 C7 1.393(4) . ?
C6 C8 1.509(4) . ?
C6A C7A 1.397(14) . ?
C6A C8A 1.517(16) . ?
C7 H7 0.9300 . ?
C7A H7A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Na1 Na1 89.82(5) . 1_565 ?
O1 Na1 O2 51.05(9) . . ?
O1 Na1 O2A 51.1(5) . . ?
O1 Na1 O3 115.43(7) . 4_565 ?
O1 Na1 O3 114.22(7) . 4_575 ?
O1 Na1 O4 87.85(10) . 1_545 ?
O1 Na1 O4A 89.0(6) . . ?
O1 Na1 C4 25.60(8) . . ?
O1 Na1 C4A 25.4(4) . . ?
O2 Na1 Na1 84.33(9) . 1_565 ?
O2 Na1 C4 25.67(8) . . ?
O2A Na1 C4A 25.8(4) . . ?
O3 Na1 Na1 42.63(5) 4_575 1_565 ?
O3 Na1 Na1 135.47(5) 4_565 1_565 ?
O3 Na1 O2 84.81(10) 4_565 . ?
O3 Na1 O2 76.82(9) 4_575 . ?
O3 Na1 O2A 83.4(5) 4_575 . ?
O3 Na1 O2A 78.2(5) 4_565 . ?
O3 Na1 O3 92.83(6) 4_565 4_575 ?
O3 Na1 O4 81.23(10) 4_565 1_545 ?
O3 Na1 O4 157.39(11) 4_575 1_545 ?
O3 Na1 O4A 155.5(6) 4_565 . ?
O3 Na1 O4A 77.2(4) 4_575 . ?
O3 Na1 C4 102.77(9) 4_565 . ?
O3 Na1 C4 94.18(9) 4_575 . ?
O3 Na1 C4A 96.2(4) 4_565 . ?
O3 Na1 C4A 100.8(4) 4_575 . ?
O4 Na1 O1 87.35(11) . . ?
O4A Na1 O1 89.1(7) 1_545 . ?
O4A Na1 O4A 90.9(6) 1_545 . ?
C4 Na1 Na1 84.33(8) . 1_565 ?
O1 Na2 Na2 136.43(5) 1_565 1_545 ?
O1 Na2 Na2 43.44(5) . 1_545 ?
O1 Na2 O1 92.99(6) 1_565 . ?
O1 Na2 O2 80.67(11) . 4_566 ?
O1 Na2 O2 156.86(14) 1_565 4_566 ?
O1 Na2 O2A 157.7(7) . 4_576 ?
O1 Na2 O2A 78.9(5) 1_565 4_576 ?
O1 Na2 O4 83.56(9) 1_565 . ?
O1 Na2 O4 78.01(9) . . ?
O1 Na2 O4A 85.6(4) . . ?
O1 Na2 O4A 76.4(4) 1_565 . ?
O1 Na2 C8 95.63(9) . . ?
O1 Na2 C8 101.34(10) 1_565 . ?
O1 Na2 C8A 94.8(4) 1_565 . ?
O1 Na2 C8A 102.1(4) . . ?
O2 Na2 Na2 133.78(10) 4_576 1_545 ?
O2 Na2 Na2 41.84(9) 4_566 1_545 ?
O2 Na2 O1 84.82(12) 4_576 1_565 ?
O2 Na2 O1 155.84(14) 4_576 . ?
O2 Na2 O2 91.94(14) 4_576 4_566 ?
O2 Na2 O2A 98.7(4) 4_566 4_576 ?
O2 Na2 O2A 6.8(5) 4_576 4_576 ?
O2 Na2 O3 86.50(15) 4_576 . ?
O2A Na2 O1 87.5(6) 4_566 . ?
O2A Na2 O3 88.2(9) 4_566 . ?
O3 Na2 Na2 91.83(5) . 1_545 ?
O3 Na2 O1 113.29(7) . 1_565 ?
O3 Na2 O1 116.14(7) . . ?
O3 Na2 O2 89.30(14) . 4_566 ?
O3 Na2 O2A 86.1(7) . 4_576 ?
O3 Na2 O4 51.15(9) . . ?
O3 Na2 O4A 50.6(4) . . ?
O3 Na2 C8 25.64(9) . . ?
O3 Na2 C8A 25.2(3) . . ?
O4 Na2 C8 25.80(8) . . ?
O4A Na2 C8A 25.4(3) . . ?
Na1 O1 Na2 100.43(7) . . ?
Na1 O1 Na2 100.19(7) . 1_545 ?
Na2 O1 Na2 93.00(6) 1_545 . ?
C4 O1 Na1 99.94(19) . . ?
C4 O1 Na2 140.1(2) . 1_545 ?
C4 O1 Na2 116.6(2) . . ?
C4A O1 Na1 100.1(9) . . ?
C4A O1 Na2 135.7(11) . . ?
Na2 O2 Na1 86.75(14) 4_565 . ?
Na2 O2 Na1 94.98(17) 4_575 . ?
Na2 O2 Na2 91.94(14) 4_575 4_565 ?
C4 O2 Na1 83.6(3) . . ?
C4 O2 Na2 132.3(3) . 4_565 ?
C4 O2 Na2 135.3(3) . 4_575 ?
Na2 O2A Na1 94.1(10) 4_565 . ?
Na2 O2A Na1 89.0(9) 4_575 . ?
Na2 O2A Na2 91.5(7) 4_565 4_575 ?
C4A O2A Na1 85.0(17) . . ?
Na1 O3 Na1 92.83(6) 4_566 4_576 ?
Na2 O3 Na1 101.43(7) . 4_576 ?
Na2 O3 Na1 99.10(7) . 4_566 ?
C8 O3 Na2 99.8(2) . . ?
C8A O3 Na2 101.6(8) . . ?
Na1 O4 Na1 92.01(12) . 1_565 ?
Na1 O4 Na2 88.38(12) 1_565 . ?
Na1 O4 Na2 93.95(13) . . ?
C8 O4 Na1 135.9(3) . . ?
C8 O4 Na2 84.0(3) . . ?
Na1 O4A Na1 90.9(6) 1_565 . ?
Na1 O4A Na2 93.7(8) 1_565 . ?
Na1 O4A Na2 84.8(6) . . ?
C8A O4A Na1 126.7(14) . . ?
C8A O4A Na2 82.5(14) . . ?
C2 C1 H1 119.7 . . ?
C3 C1 H1 119.7 3_766 . ?
C3 C1 C2 120.5(2) 3_766 . ?
C2A C1A H1A 119.4 . . ?
C3A C1A H1A 119.4 3_756 . ?
C3A C1A C2A 121.2(13) 3_756 . ?
C1 C2 C4 121.3(2) . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 C4 120.0(3) . . ?
C1A C2A C3A 118.6(13) . . ?
C1A C2A C4A 123.0(13) . . ?
C3A C2A C4A 118.4(14) . . ?
C1 C3 C2 120.8(3) 3_766 . ?
C1 C3 H3 119.6 3_766 . ?
C2 C3 H3 119.6 . . ?
C1A C3A C2A 120.2(14) 3_756 . ?
C1A C3A H3A 119.9 3_756 . ?
C2A C3A H3A 119.9 . . ?
O1 C4 Na1 54.46(15) . . ?
O1 C4 C2 116.9(3) . . ?
O2 C4 Na1 70.7(3) . . ?
O2 C4 O1 124.3(4) . . ?
O2 C4 C2 118.8(3) . . ?
C2 C4 Na1 166.4(2) . . ?
O1 C4A Na1 54.5(7) . . ?
O1 C4A O2A 123(2) . . ?
O1 C4A C2A 116.7(15) . . ?
O2A C4A Na1 69.2(17) . . ?
O2A C4A C2A 119.6(19) . . ?
C2A C4A Na1 165.4(14) . . ?
C6 C5 H5 119.7 . . ?
C7 C5 H5 119.7 3_666 . ?
C7 C5 C6 120.6(3) 3_666 . ?
C6A C5A H5A 120.0 . . ?
C7A C5A H5A 120.0 3_676 . ?
C7A C5A C6A 120.0(11) 3_676 . ?
C5 C6 C7 118.7(2) . . ?
C5 C6 C8 121.4(3) . . ?
C7 C6 C8 119.9(3) . . ?
C5A C6A C7A 119.0(12) . . ?
C5A C6A C8A 122.7(11) . . ?
C7A C6A C8A 118.1(12) . . ?
C5 C7 C6 120.7(3) 3_666 . ?
C5 C7 H7 119.7 3_666 . ?
C6 C7 H7 119.7 . . ?
C5A C7A C6A 120.9(12) 3_676 . ?
C5A C7A H7A 119.5 3_676 . ?
C6A C7A H7A 119.5 . . ?
O3 C8 Na2 54.52(16) . . ?
O3 C8 C6 117.2(3) . . ?
O4 C8 Na2 70.2(2) . . ?
O4 C8 O3 123.6(4) . . ?
O4 C8 C6 119.3(3) . . ?
C6 C8 Na2 166.1(3) . . ?
O3 C8A Na2 53.1(6) . . ?
O3 C8A C6A 117.8(13) . . ?
O4A C8A Na2 72.1(13) . . ?
O4A C8A O3 125.2(17) . . ?
O4A C8A C6A 116.0(15) . . ?
C6A C8A Na2 165.0(13) . . ?

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
Na1 O1 C4 O2 -11.7(4) . . . . ?
Na1 O1 C4 C2 167.8(3) . . . . ?
Na1 O1 C4A O2A 7(2) . . . . ?
Na1 O1 C4A C2A -166.4(15) . . . . ?
Na1 O2 C4 O1 10.1(4) . . . . ?
Na1 O2 C4 C2 -169.4(3) . . . . ?
Na1 O2A C4A O1 -6(2) . . . . ?
Na1 O2A C4A C2A 167.1(19) . . . . ?
Na1 O3 C8 Na2 -105.83(17) 4_566 . . . ?
Na1 O3 C8 Na2 120.4(3) 4_576 . . . ?
Na1 O3 C8 O4 -119.1(4) 4_566 . . . ?
Na1 O3 C8 O4 107.1(4) 4_576 . . . ?
Na1 O3 C8 C6 -72.6(4) 4_576 . . . ?
Na1 O3 C8 C6 61.2(4) 4_566 . . . ?
Na1 O3 C8A Na2 -116.7(9) 4_566 . . . ?
Na1 O3 C8A Na2 110.5(7) 4_576 . . . ?
Na1 O3 C8A O4A -114(2) 4_566 . . . ?
Na1 O3 C8A O4A 113(2) 4_576 . . . ?
Na1 O3 C8A C6A -55(2) 4_576 . . . ?
Na1 O3 C8A C6A 78(2) 4_566 . . . ?
Na1 O4 C8 Na2 89.5(4) . . . . ?
Na1 O4 C8 Na2 -82.4(3) 1_565 . . . ?
Na1 O4 C8 O3 -71.0(5) 1_565 . . . ?
Na1 O4 C8 O3 101.0(5) . . . . ?
Na1 O4 C8 C6 108.8(4) 1_565 . . . ?
Na1 O4 C8 C6 -79.3(5) . . . . ?
Na1 O4A C8A Na2 -86(3) 1_565 . . . ?
Na1 O4A C8A Na2 77.8(16) . . . . ?
Na1 O4A C8A O3 -89(3) 1_565 . . . ?
Na1 O4A C8A O3 75(3) . . . . ?
Na1 O4A C8A C6A 80(3) 1_565 . . . ?
Na1 O4A C8A C6A -115.9(19) . . . . ?
Na2 O1 C4 Na1 -107.05(16) . . . . ?
Na2 O1 C4 Na1 119.3(3) 1_545 . . . ?
Na2 O1 C4 O2 -118.8(4) . . . . ?
Na2 O1 C4 O2 107.6(4) 1_545 . . . ?
Na2 O1 C4 C2 60.7(4) . . . . ?
Na2 O1 C4 C2 -72.9(4) 1_545 . . . ?
Na2 O1 C4A Na1 108.5(7) 1_545 . . . ?
Na2 O1 C4A Na1 -116.4(10) . . . . ?
Na2 O1 C4A O2A 116(2) 1_545 . . . ?
Na2 O1 C4A O2A -109(2) . . . . ?
Na2 O1 C4A C2A 77(2) . . . . ?
Na2 O1 C4A C2A -58(2) 1_545 . . . ?
Na2 O2 C4 Na1 -79.7(4) 4_565 . . . ?
Na2 O2 C4 Na1 90.7(5) 4_575 . . . ?
Na2 O2 C4 O1 100.7(5) 4_575 . . . ?
Na2 O2 C4 O1 -69.6(6) 4_565 . . . ?
Na2 O2 C4 C2 110.9(5) 4_565 . . . ?
Na2 O2 C4 C2 -78.8(6) 4_575 . . . ?
Na2 O2A C4A Na1 -91(3) 4_565 . . . ?
Na2 O2A C4A Na1 85(2) 4_575 . . . ?
Na2 O2A C4A O1 78(3) 4_575 . . . ?
Na2 O2A C4A O1 -97(4) 4_565 . . . ?
Na2 O2A C4A C2A -108(3) 4_575 . . . ?
Na2 O2A C4A C2A 77(4) 4_565 . . . ?
Na2 O3 C8 O4 -13.3(4) . . . . ?
Na2 O3 C8 C6 167.0(3) . . . . ?
Na2 O3 C8A O4A 3(2) . . . . ?
Na2 O3 C8A C6A -165.8(15) . . . . ?
Na2 O4 C8 O3 11.5(4) . . . . ?
Na2 O4 C8 C6 -168.8(3) . . . . ?
Na2 O4A C8A O3 -2(2) . . . . ?
Na2 O4A C8A C6A 166.4(17) . . . . ?
C1 C2 C3 C1 -0.9(5) . . . 3_766 ?
C1 C2 C4 Na1 -121.5(10) . . . . ?
C1 C2 C4 O1 -168.7(3) . . . . ?
C1 C2 C4 O2 10.8(5) . . . . ?
C1A C2A C3A C1A -1(3) . . . 3_756 ?
C1A C2A C4A Na1 114(5) . . . . ?
C1A C2A C4A O1 163.9(16) . . . . ?
C1A C2A C4A O2A -10(3) . . . . ?
C3 C1 C2 C3 0.9(5) 3_766 . . . ?
C3 C1 C2 C4 -176.7(3) 3_766 . . . ?
C3 C2 C4 Na1 61.0(11) . . . . ?
C3 C2 C4 O1 13.8(5) . . . . ?
C3 C2 C4 O2 -166.7(4) . . . . ?
C3A C1A C2A C3A 1(3) 3_756 . . . ?
C3A C1A C2A C4A 178.0(18) 3_756 . . . ?
C3A C2A C4A Na1 -69(6) . . . . ?
C3A C2A C4A O1 -19(3) . . . . ?
C3A C2A C4A O2A 167(2) . . . . ?
C4 C2 C3 C1 176.7(3) . . . 3_766 ?
C4A C2A C3A C1A -178.2(17) . . . 3_756 ?
C5 C6 C7 C5 -0.5(5) . . . 3_666 ?
C5 C6 C8 Na2 -118.3(10) . . . . ?
C5 C6 C8 O3 -168.3(3) . . . . ?
C5 C6 C8 O4 12.0(5) . . . . ?
C5A C6A C7A C5A 2(3) . . . 3_676 ?
C5A C6A C8A Na2 115(4) . . . . ?
C5A C6A C8A O3 164.5(15) . . . . ?
C5A C6A C8A O4A -5(3) . . . . ?
C7 C5 C6 C7 0.5(5) 3_666 . . . ?
C7 C5 C6 C8 -177.6(3) 3_666 . . . ?
C7 C6 C8 Na2 63.6(12) . . . . ?
C7 C6 C8 O3 13.7(5) . . . . ?
C7 C6 C8 O4 -166.1(4) . . . . ?
C7A C5A C6A C7A -2(3) 3_676 . . . ?
C7A C5A C6A C8A 173.4(16) 3_676 . . . ?
C7A C6A C8A Na2 -70(5) . . . . ?
C7A C6A C8A O3 -21(3) . . . . ?
C7A C6A C8A O4A 170.0(18) . . . . ?
C8 C6 C7 C5 177.6(3) . . . 3_666 ?
C8A C6A C7A C5A -173.6(16) . . . 3_676 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.282
_oxdiff_exptl_absorpt_empirical_full_min 0.810
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0(10)
2 1(10)
####################################################################### 
# 
# 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_tpak
_database_code_depnum_ccdc_archive 'CCDC 2503105'
loop_
_audit_author_name
_audit_author_address
'Liu hongming'
;Guangxi University
China
;
_audit_update_record             
;
2025-11-15 deposited with the CCDC.	2026-01-13 downloaded from the CCDC.
;
_audit_creation_date             2025-03-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H4 K2 O4'
_chemical_formula_sum            'C8 H4 K2 O4'
_chemical_formula_weight         242.31
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.5503(7)
_cell_length_b                   3.9330(2)
_cell_length_c                   11.5147(8)
_cell_angle_alpha                90
_cell_angle_beta                 113.066(8)
_cell_angle_gamma                90
_cell_volume                     439.60(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1887
_cell_measurement_theta_min      2.0870
_cell_measurement_theta_max      28.5470
_shelx_estimated_absorpt_T_max   0.902
_shelx_estimated_absorpt_T_min   0.808
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3312
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.363
_diffrn_reflns_theta_min         2.098
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                845
_reflns_number_total             980
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.061(4)
_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   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         980
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0205P)²+0.2431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0674
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_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
K1 K 0.11071(4) 0.79642(11) 0.16163(4) 0.02689(19) Uani 1 1 d . . . . .
O1 O 0.14806(13) 0.3144(4) 0.33541(14) 0.0298(4) Uani 1 1 d . . . . .
O2 O 0.17381(14) 0.1999(3) 0.53280(14) 0.0295(3) Uani 1 1 d . . . . .
C1 C 0.21741(19) 0.2146(4) 0.44542(19) 0.0212(4) Uani 1 1 d . . . . .
C2 C 0.36375(18) 0.1012(4) 0.47428(18) 0.0215(4) Uani 1 1 d . . . . .
C3 C 0.44423(19) -0.0468(5) 0.58931(19) 0.0260(5) Uani 1 1 d . . . . .
H3 H 0.407505 -0.080036 0.649858 0.031 Uiso 1 1 calc R U . . .
C4 C 0.4212(2) 0.1453(5) 0.38528(19) 0.0262(5) Uani 1 1 d . . . . .
H4 H 0.368674 0.242391 0.307580 0.031 Uiso 1 1 calc 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
K1 K1 3.9330(2) 1_565 ?
K1 K1 3.8811(9) 3_575 ?
K1 K1 4.1461(8) 2 ?
K1 K1 3.9330(2) 1_545 ?
K1 O1 2.6711(14) . ?
K1 O1 2.7444(14) 2 ?
K1 O1 2.7734(15) 1_565 ?
K1 O2 2.6886(14) 4_565 ?
K1 O2 2.7097(14) 4_575 ?
K1 O2 2.9834(15) 2 ?
K1 C1 3.431(2) 1_565 ?
K1 C1 3.2035(19) 2 ?
O1 C1 1.252(2) . ?
O2 C1 1.261(2) . ?
C1 C2 1.514(3) . ?
C2 C3 1.390(3) . ?
C2 C4 1.391(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(3) 3_656 ?
C4 H4 0.9300 . ?

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
K1 K1 K1 61.687(6) 1_565 2 ?
K1 K1 K1 180.0 1_565 1_545 ?
K1 K1 K1 114.368(13) 3_575 1_545 ?
K1 K1 K1 118.314(6) 1_545 2 ?
K1 K1 K1 91.828(15) 3_575 2 ?
K1 K1 K1 65.631(13) 3_575 1_565 ?
O1 K1 K1 42.73(3) 1_565 1_565 ?
O1 K1 K1 39.39(3) 2 2 ?
O1 K1 K1 76.90(3) 2 3_575 ?
O1 K1 K1 41.02(3) 1_565 2 ?
O1 K1 K1 150.22(4) . 3_575 ?
O1 K1 K1 104.53(3) 1_565 3_575 ?
O1 K1 K1 85.13(3) . 2 ?
O1 K1 K1 91.48(3) 2 1_545 ?
O1 K1 K1 88.52(3) 2 1_565 ?
O1 K1 K1 137.27(3) 1_565 1_545 ?
O1 K1 K1 44.79(3) . 1_545 ?
O1 K1 K1 135.21(3) . 1_565 ?
O1 K1 O1 82.21(4) . 2 ?
O1 K1 O1 92.48(5) . 1_565 ?
O1 K1 O1 80.38(4) 2 1_565 ?
O1 K1 O2 158.94(5) . 4_575 ?
O1 K1 O2 84.39(5) . 4_565 ?
O1 K1 O2 45.52(4) 2 2 ?
O1 K1 O2 106.35(4) . 2 ?
O1 K1 O2 116.85(4) 1_565 2 ?
O1 K1 C1 100.25(5) 1_565 2 ?
O1 K1 C1 86.13(4) 2 1_565 ?
O1 K1 C1 19.90(4) 1_565 1_565 ?
O1 K1 C1 74.32(5) . 1_565 ?
O1 K1 C1 92.12(5) . 2 ?
O1 K1 C1 22.66(5) 2 2 ?
O2 K1 K1 43.44(3) 4_565 1_545 ?
O2 K1 K1 50.05(3) 4_575 3_575 ?
O2 K1 K1 87.50(4) 4_565 3_575 ?
O2 K1 K1 136.98(3) 4_575 1_545 ?
O2 K1 K1 97.31(3) 2 1_565 ?
O2 K1 K1 44.13(3) 2 3_575 ?
O2 K1 K1 80.44(3) 2 2 ?
O2 K1 K1 157.54(3) 4_565 2 ?
O2 K1 K1 82.69(3) 2 1_545 ?
O2 K1 K1 103.21(3) 4_575 2 ?
O2 K1 K1 136.55(3) 4_565 1_565 ?
O2 K1 K1 43.02(3) 4_575 1_565 ?
O2 K1 O1 159.32(4) 4_565 1_565 ?
O2 K1 O1 119.22(4) 4_565 2 ?
O2 K1 O1 82.07(4) 4_575 1_565 ?
O2 K1 O1 116.55(4) 4_575 2 ?
O2 K1 O2 94.18(4) 4_575 2 ?
O2 K1 O2 83.53(4) 4_565 2 ?
O2 K1 O2 93.53(5) 4_565 4_575 ?
O2 K1 C1 129.35(4) 2 1_565 ?
O2 K1 C1 100.29(5) 4_565 2 ?
O2 K1 C1 23.17(4) 2 2 ?
O2 K1 C1 96.41(4) 4_575 1_565 ?
O2 K1 C1 108.84(5) 4_575 2 ?
O2 K1 C1 144.48(5) 4_565 1_565 ?
C1 K1 K1 118.65(3) 1_565 1_545 ?
C1 K1 K1 84.24(3) 2 1_545 ?
C1 K1 K1 124.42(4) 1_565 3_575 ?
C1 K1 K1 61.35(3) 1_565 1_565 ?
C1 K1 K1 95.76(3) 2 1_565 ?
C1 K1 K1 60.32(4) 2 2 ?
C1 K1 K1 48.91(3) 1_565 2 ?
C1 K1 K1 61.23(4) 2 3_575 ?
C1 K1 C1 108.45(4) 2 1_565 ?
K1 O1 K1 92.48(5) . 1_545 ?
K1 O1 K1 97.42(5) 2_545 1_545 ?
K1 O1 K1 99.91(4) . 2_545 ?
C1 O1 K1 99.74(11) . 2_545 ?
C1 O1 K1 111.18(11) . 1_545 ?
C1 O1 K1 146.78(12) . . ?
K1 O2 K1 96.47(4) 4_566 2_545 ?
K1 O2 K1 85.82(4) 4_576 2_545 ?
K1 O2 K1 93.53(5) 4_566 4_576 ?
C1 O2 K1 130.38(11) . 4_576 ?
C1 O2 K1 88.26(11) . 2_545 ?
C1 O2 K1 136.08(11) . 4_566 ?
K1 C1 K1 77.28(4) 2_545 1_545 ?
O1 C1 K1 57.60(9) . 2_545 ?
O1 C1 K1 48.93(10) . 1_545 ?
O1 C1 O2 124.78(17) . . ?
O1 C1 C2 117.12(17) . . ?
O2 C1 K1 130.68(12) . 1_545 ?
O2 C1 K1 68.57(10) . 2_545 ?
O2 C1 C2 118.09(17) . . ?
C2 C1 K1 89.63(11) . 1_545 ?
C2 C1 K1 165.82(12) . 2_545 ?
C3 C2 C1 121.48(17) . . ?
C3 C2 C4 118.32(17) . . ?
C4 C2 C1 120.20(17) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.68(18) 3_656 . ?
C4 C3 H3 119.7 3_656 . ?
C2 C4 H4 119.5 . . ?
C3 C4 C2 121.00(18) 3_656 . ?
C3 C4 H4 119.5 3_656 . ?

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 O1 C1 K1 -101.95(8) 1_545 . . 2_545 ?
K1 O1 C1 K1 101.95(8) 2_545 . . 1_545 ?
K1 O1 C1 K1 -132.6(2) . . . 1_545 ?
K1 O1 C1 K1 125.5(2) . . . 2_545 ?
K1 O1 C1 O2 110.9(2) . . . . ?
K1 O1 C1 O2 -116.58(17) 1_545 . . . ?
K1 O1 C1 O2 -14.6(2) 2_545 . . . ?
K1 O1 C1 C2 164.81(13) 2_545 . . . ?
K1 O1 C1 C2 -69.7(3) . . . . ?
K1 O1 C1 C2 62.86(17) 1_545 . . . ?
K1 O2 C1 K1 -49.51(13) 2_545 . . 1_545 ?
K1 O2 C1 K1 -132.52(11) 4_576 . . 1_545 ?
K1 O2 C1 K1 48.0(2) 4_566 . . 1_545 ?
K1 O2 C1 K1 -83.01(12) 4_576 . . 2_545 ?
K1 O2 C1 K1 97.52(15) 4_566 . . 2_545 ?
K1 O2 C1 O1 110.77(19) 4_566 . . . ?
K1 O2 C1 O1 -69.8(2) 4_576 . . . ?
K1 O2 C1 O1 13.25(18) 2_545 . . . ?
K1 O2 C1 C2 -166.19(14) 2_545 . . . ?
K1 O2 C1 C2 110.79(16) 4_576 . . . ?
K1 O2 C1 C2 -68.7(2) 4_566 . . . ?
K1 C1 C2 C3 -131.07(17) 1_545 . . . ?
K1 C1 C2 C3 -108.7(5) 2_545 . . . ?
K1 C1 C2 C4 49.30(17) 1_545 . . . ?
K1 C1 C2 C4 71.7(6) 2_545 . . . ?
O1 C1 C2 C3 -173.20(17) . . . . ?
O1 C1 C2 C4 7.2(3) . . . . ?
O2 C1 C2 C3 6.3(3) . . . . ?
O2 C1 C2 C4 -173.35(17) . . . . ?
C1 C2 C3 C4 -179.18(18) . . . 3_656 ?
C1 C2 C4 C3 179.18(18) . . . 3_656 ?
C3 C2 C4 C3 -0.5(3) . . . 3_656 ?
C4 C2 C3 C4 0.5(3) . . . 3_656 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_tparb
_database_code_depnum_ccdc_archive 'CCDC 2503106'
loop_
_audit_author_name
_audit_author_address
'Liu hongming'
;Guangxi University
China
;
_audit_update_record             
;
2025-11-15 deposited with the CCDC.	2026-01-13 downloaded from the CCDC.
;
_audit_creation_date             2025-05-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H8 O6 Rb2'
_chemical_formula_sum            'C8 H8 O6 Rb2'
_chemical_formula_weight         371.08
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6482(8)
_cell_length_b                   3.95200(10)
_cell_length_c                   11.8388(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.880(7)
_cell_angle_gamma                90
_cell_volume                     549.14(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2472
_cell_measurement_theta_min      1.7450
_cell_measurement_theta_max      28.9130
_shelx_estimated_absorpt_T_max   0.664
_shelx_estimated_absorpt_T_min   0.269
_exptl_absorpt_coefficient_mu    8.920
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.39881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.823
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4625
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.285
_diffrn_reflns_theta_min         1.735
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1028
_reflns_number_total             1238
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0154(12)
_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   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0237
_refine_ls_restrained_S_all      1.082
_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)+(0.0256P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0534
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1)
;
_atom_sites_solution_hydrogens   mixed
_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
Rb1 Rb 0.15487(2) 0.20385(6) 0.68266(2) 0.03223(13) Uani 1 1 d . . . . .
O1 O 0.20463(16) 0.8107(4) 0.38142(17) 0.0333(4) Uani 1 1 d . . . . .
O2 O 0.25233(17) 0.7021(4) 0.57774(18) 0.0358(5) Uani 1 1 d . . . . .
O3 O 0.04340(19) 0.2652(6) 0.3962(2) 0.0393(5) Uani 1 1 d . . . . .
C1 C 0.5335(2) 0.5448(6) 0.4026(2) 0.0240(5) Uani 1 1 d . . . . .
H1 H 0.555431 0.574904 0.336506 0.029 Uiso 1 1 calc R U . . .
C2 C 0.4267(2) 0.6494(6) 0.3946(2) 0.0255(5) Uani 1 1 d . . . . .
C3 C 0.3913(2) 0.6049(5) 0.4916(2) 0.0207(5) Uani 1 1 d . . . . .
C4 C 0.2749(2) 0.7157(5) 0.4841(2) 0.0221(5) Uani 1 1 d . . . . .
H3A H 0.089(3) 0.119(8) 0.397(3) 0.047(10) Uiso 1 1 d . . . . .
H3B H 0.077(3) 0.424(8) 0.400(3) 0.051(11) Uiso 1 1 d . . . . .
H2 H 0.380(3) 0.750(6) 0.322(3) 0.026(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rb1 Rb1 3.95200(10) 1_545 ?
Rb1 Rb1 3.95200(10) 1_565 ?
Rb1 O1 2.9173(17) 4_576 ?
Rb1 O1 2.9941(18) 4_566 ?
Rb1 O2 2.8522(17) 1_545 ?
Rb1 O2 2.8429(17) . ?
Rb1 O3 2.975(2) 3_556 ?
Rb1 O3 3.134(2) 3_566 ?
Rb1 O3 3.160(2) . ?
Rb1 O3 3.324(2) 4_566 ?
Rb1 C2 3.693(3) 4_566 ?
Rb1 C4 3.708(2) 4_566 ?
Rb1 H3A 3.19(3) . ?
Rb1 H3B 3.23(3) . ?
O1 C4 1.266(3) . ?
O2 C4 1.244(3) . ?
O3 H3A 0.81(3) . ?
O3 H3B 0.75(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.381(3) . ?
C1 C3 1.391(3) 3_666 ?
C2 C3 1.391(3) . ?
C2 H2 0.93(3) . ?
C3 C4 1.507(3) . ?

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
Rb1 Rb1 Rb1 180.0 1_545 1_565 ?
Rb1 Rb1 H3A 83.9(6) 1_545 . ?
Rb1 Rb1 H3A 96.1(5) 1_565 . ?
Rb1 Rb1 H3B 105.6(6) 1_545 . ?
Rb1 Rb1 H3B 74.4(6) 1_565 . ?
O1 Rb1 Rb1 131.12(3) 4_576 1_545 ?
O1 Rb1 Rb1 48.88(3) 4_576 1_565 ?
O1 Rb1 Rb1 132.78(3) 4_566 1_565 ?
O1 Rb1 Rb1 47.22(3) 4_566 1_545 ?
O1 Rb1 O1 83.90(5) 4_576 4_566 ?
O1 Rb1 O3 52.23(5) 4_576 4_566 ?
O1 Rb1 O3 126.83(6) 4_566 3_566 ?
O1 Rb1 O3 124.47(6) 4_576 3_556 ?
O1 Rb1 O3 73.02(6) 4_576 3_566 ?
O1 Rb1 O3 133.72(5) 4_576 . ?
O1 Rb1 O3 140.77(5) 4_566 . ?
O1 Rb1 O3 56.76(5) 4_566 4_566 ?
O1 Rb1 C2 48.67(5) 4_566 4_566 ?
O1 Rb1 C2 80.46(5) 4_576 4_566 ?
O1 Rb1 C4 68.28(5) 4_576 4_566 ?
O1 Rb1 C4 18.05(5) 4_566 4_566 ?
O1 Rb1 H3A 131.1(6) 4_566 . ?
O1 Rb1 H3A 144.9(6) 4_576 . ?
O1 Rb1 H3B 152.8(6) 4_566 . ?
O1 Rb1 H3B 123.2(6) 4_576 . ?
O2 Rb1 Rb1 45.96(4) 1_545 1_545 ?
O2 Rb1 Rb1 46.16(3) . 1_565 ?
O2 Rb1 Rb1 134.04(3) 1_545 1_565 ?
O2 Rb1 Rb1 133.85(3) . 1_545 ?
O2 Rb1 O1 144.63(6) . 4_566 ?
O2 Rb1 O1 144.11(6) 1_545 4_576 ?
O2 Rb1 O1 82.63(5) 1_545 4_566 ?
O2 Rb1 O1 84.18(5) . 4_576 ?
O2 Rb1 O2 87.89(5) . 1_545 ?
O2 Rb1 O3 139.79(6) 1_545 3_566 ?
O2 Rb1 O3 64.57(6) . . ?
O2 Rb1 O3 133.05(5) . 4_566 ?
O2 Rb1 O3 71.23(6) 1_545 . ?
O2 Rb1 O3 80.51(6) . 3_566 ?
O2 Rb1 O3 83.16(6) 1_545 3_556 ?
O2 Rb1 O3 138.30(6) . 3_556 ?
O2 Rb1 O3 137.01(5) 1_545 4_566 ?
O2 Rb1 C2 96.49(6) . 4_566 ?
O2 Rb1 C2 65.73(5) 1_545 4_566 ?
O2 Rb1 C4 129.91(6) . 4_566 ?
O2 Rb1 C4 91.15(5) 1_545 4_566 ?
O2 Rb1 H3A 56.6(6) 1_545 . ?
O2 Rb1 H3A 66.1(6) . . ?
O2 Rb1 H3B 75.6(6) 1_545 . ?
O2 Rb1 H3B 51.4(6) . . ?
O3 Rb1 Rb1 87.89(4) 4_566 1_565 ?
O3 Rb1 Rb1 94.40(4) . 1_545 ?
O3 Rb1 Rb1 47.96(4) 3_566 1_565 ?
O3 Rb1 Rb1 51.46(4) 3_556 1_545 ?
O3 Rb1 Rb1 128.54(4) 3_556 1_565 ?
O3 Rb1 Rb1 92.11(4) 4_566 1_545 ?
O3 Rb1 Rb1 85.60(4) . 1_565 ?
O3 Rb1 Rb1 132.04(4) 3_566 1_545 ?
O3 Rb1 O1 74.28(6) 3_556 4_566 ?
O3 Rb1 O3 73.42(6) 3_556 4_566 ?
O3 Rb1 O3 131.86(7) . 4_566 ?
O3 Rb1 O3 80.58(5) 3_556 3_566 ?
O3 Rb1 O3 71.49(6) 3_566 4_566 ?
O3 Rb1 O3 74.00(7) 3_556 . ?
O3 Rb1 O3 69.00(7) 3_566 . ?
O3 Rb1 C2 92.80(6) 4_566 4_566 ?
O3 Rb1 C2 133.48(5) . 4_566 ?
O3 Rb1 C2 153.47(6) 3_566 4_566 ?
O3 Rb1 C2 116.12(6) 3_556 4_566 ?
O3 Rb1 C4 125.53(5) 3_566 4_566 ?
O3 Rb1 C4 91.04(6) 3_556 4_566 ?
O3 Rb1 C4 157.83(5) . 4_566 ?
O3 Rb1 C4 54.70(5) 4_566 4_566 ?
O3 Rb1 H3A 75.2(6) 3_556 . ?
O3 Rb1 H3A 83.7(6) 3_566 . ?
O3 Rb1 H3A 142.5(6) 4_566 . ?
O3 Rb1 H3A 14.7(6) . . ?
O3 Rb1 H3B 87.0(6) 3_556 . ?
O3 Rb1 H3B 136.4(6) 4_566 . ?
O3 Rb1 H3B 13.4(6) . . ?
O3 Rb1 H3B 67.0(6) 3_566 . ?
C2 Rb1 Rb1 112.21(4) 4_566 1_565 ?
C2 Rb1 Rb1 67.79(4) 4_566 1_545 ?
C2 Rb1 C4 39.98(5) 4_566 4_566 ?
C2 Rb1 H3A 119.4(6) 4_566 . ?
C2 Rb1 H3B 130.7(6) 4_566 . ?
C4 Rb1 Rb1 63.44(3) 4_566 1_545 ?
C4 Rb1 Rb1 116.56(3) 4_566 1_565 ?
C4 Rb1 H3A 145.7(6) 4_566 . ?
C4 Rb1 H3B 166.8(6) 4_566 . ?
H3A Rb1 H3B 21.9(8) . . ?
Rb1 O1 Rb1 83.90(5) 4_575 4_565 ?
C4 O1 Rb1 146.39(16) . 4_575 ?
C4 O1 Rb1 114.83(13) . 4_565 ?
Rb1 O2 Rb1 87.88(5) . 1_565 ?
C4 O2 Rb1 134.39(15) . . ?
C4 O2 Rb1 129.62(14) . 1_565 ?
Rb1 O3 Rb1 106.00(7) 3_556 . ?
Rb1 O3 Rb1 80.58(5) 3_556 3_566 ?
Rb1 O3 Rb1 132.30(7) . 4_565 ?
Rb1 O3 Rb1 109.35(7) 3_556 4_565 ?
Rb1 O3 Rb1 105.55(7) 3_566 4_565 ?
Rb1 O3 Rb1 111.00(7) 3_566 . ?
Rb1 O3 H3A 164(2) 3_566 . ?
Rb1 O3 H3A 94(2) 3_556 . ?
Rb1 O3 H3A 84(2) . . ?
Rb1 O3 H3A 62(2) 4_565 . ?
Rb1 O3 H3B 68(2) 4_565 . ?
Rb1 O3 H3B 89(2) . . ?
Rb1 O3 H3B 159(3) 3_556 . ?
Rb1 O3 H3B 80(3) 3_566 . ?
H3A O3 H3B 103(4) . . ?
C2 C1 H1 119.6 . . ?
C2 C1 C3 120.8(2) . 3_666 ?
C3 C1 H1 119.6 3_666 . ?
Rb1 C2 H2 55.0(16) 4_565 . ?
C1 C2 Rb1 124.94(15) . 4_565 ?
C1 C2 C3 120.8(2) . . ?
C1 C2 H2 117.1(18) . . ?
C3 C2 Rb1 90.49(15) . 4_565 ?
C3 C2 H2 122.1(18) . . ?
C1 C3 C2 118.4(2) 3_666 . ?
C1 C3 C4 120.1(2) 3_666 . ?
C2 C3 C4 121.5(2) . . ?
O1 C4 Rb1 47.12(11) . 4_565 ?
O1 C4 C3 117.6(2) . . ?
O2 C4 Rb1 133.68(16) . 4_565 ?
O2 C4 O1 123.8(2) . . ?
O2 C4 C3 118.6(2) . . ?
C3 C4 Rb1 88.14(12) . 4_565 ?

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 O1 C4 Rb1 -119.0(3) 4_575 . . 4_565 ?
Rb1 O1 C4 O2 120.2(3) 4_575 . . . ?
Rb1 O1 C4 O2 -120.83(19) 4_565 . . . ?
Rb1 O1 C4 C3 -61.4(3) 4_575 . . . ?
Rb1 O1 C4 C3 57.6(2) 4_565 . . . ?
Rb1 O2 C4 Rb1 26.9(3) . . . 4_565 ?
Rb1 O2 C4 Rb1 -111.17(17) 1_565 . . 4_565 ?
Rb1 O2 C4 O1 -50.7(3) 1_565 . . . ?
Rb1 O2 C4 O1 87.3(3) . . . . ?
Rb1 O2 C4 C3 130.89(17) 1_565 . . . ?
Rb1 O2 C4 C3 -91.1(3) . . . . ?
Rb1 C2 C3 C1 132.79(19) 4_565 . . 3_666 ?
Rb1 C2 C3 C4 -47.4(2) 4_565 . . . ?
C1 C2 C3 C1 0.6(4) . . . 3_666 ?
C1 C2 C3 C4 -179.6(2) . . . . ?
C1 C3 C4 Rb1 -133.02(19) 3_666 . . 4_565 ?
C1 C3 C4 O1 -171.3(2) 3_666 . . . ?
C1 C3 C4 O2 7.2(3) 3_666 . . . ?
C2 C3 C4 Rb1 47.2(2) . . . 4_565 ?
C2 C3 C4 O1 8.9(3) . . . . ?
C2 C3 C4 O2 -172.5(2) . . . . ?
C3 C1 C2 Rb1 -116.0(2) 3_666 . . 4_565 ?
C3 C1 C2 C3 -0.6(4) 3_666 . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
