# Supplementary Information (SI) for Dalton Transactions.
# 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_Rb_1
_database_code_depnum_ccdc_archive 'CCDC 2535144'
loop_
_audit_author_name
_audit_author_address
' Haowen Li'
;Xinjiang University
China
;
_audit_update_record             
;
2026-03-05 deposited with the CCDC.	2026-04-28 downloaded from the CCDC.
;
_audit_creation_date             2026-01-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H10 B2 O12 Rb2'
_chemical_formula_sum            'C4 H10 B2 O12 Rb2'
_chemical_formula_weight         442.68
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   16.2257(10)
_cell_length_b                   6.7803(4)
_cell_length_c                   12.2028(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1342.49(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3985
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.02
_shelx_estimated_absorpt_T_max   0.527
_shelx_estimated_absorpt_T_min   0.448
_exptl_absorpt_coefficient_mu    7.346
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6080
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1445 before and 0.0699 after correction.
The Ratio of minimum to maximum transmission is 0.8155.
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    2.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13704
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         3.004
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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                   ?
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                2500
_reflns_number_total             3056
_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       'SAINT V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 
;
 Flack x determined using 1001 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3056
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      0.910
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0497
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B), O2(H2A,H2B)
2.b Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4), O5(H5), O6(H6), O7(H7), O8(H8)
;
_atom_sites_solution_hydrogens   mixed
_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
B1 B 0.5922(3) 0.2550(9) 0.6691(5) 0.0247(13) Uani 1 1 d . . . . .
B2 B 0.9206(4) 0.7562(10) 0.4266(5) 0.0283(14) Uani 1 1 d . . . . .
C1 C 0.5250(3) 0.7535(7) 0.4710(5) 0.0256(10) Uani 1 1 d . . . . .
C2 C 0.5497(3) 0.7518(9) 0.5864(4) 0.0264(13) Uani 1 1 d . . . . .
C3 C 0.4630(3) 0.7379(8) 0.6192(4) 0.0251(11) Uani 1 1 d . . . . .
C4 C 0.4391(3) 0.7421(7) 0.5049(4) 0.0254(12) Uani 1 1 d . . . . .
O1 O 0.7101(2) 1.0106(5) 0.2305(5) 0.0456(9) Uani 1 1 d G . . . .
H1A H 0.748236 1.096588 0.229232 0.068 Uiso 1 1 d G U . . .
H1B H 0.665838 1.077446 0.233198 0.068 Uiso 1 1 d G U . . .
O2 O 0.7339(2) 0.5124(5) 0.4705(8) 0.0504(13) Uani 1 1 d G . . . .
H2A H 0.697130 0.444506 0.502758 0.076 Uiso 1 1 d G U . . .
H2B H 0.776734 0.440343 0.472355 0.076 Uiso 1 1 d G U . . .
O3 O 0.6179(2) 0.2549(6) 0.5607(3) 0.0325(9) Uani 1 1 d . . . . .
H3 H 0.577969 0.271327 0.520556 0.049 Uiso 1 1 calc R U . . .
O4 O 0.6537(2) 0.2684(5) 0.7437(3) 0.0325(8) Uani 1 1 d . . . . .
H4 H 0.634890 0.252084 0.805373 0.049 Uiso 1 1 calc R U . . .
O5 O 0.5107(2) 0.2427(8) 0.6899(3) 0.0378(10) Uani 1 1 d . . . . .
H5 H 0.503558 0.224040 0.755652 0.057 Uiso 1 1 calc R U . . .
O6 O 0.8616(2) 0.7662(8) 0.3480(4) 0.0391(10) Uani 1 1 d . . . . .
H6 H 0.883204 0.759896 0.287334 0.059 Uiso 1 1 calc R U . . .
O7 O 1.0031(2) 0.7401(7) 0.4057(3) 0.0391(10) Uani 1 1 d . . . . .
H7 H 1.011245 0.750371 0.339623 0.059 Uiso 1 1 calc R U . . .
O8 O 0.8940(2) 0.7627(7) 0.5318(3) 0.0354(10) Uani 1 1 d . . . . .
H8 H 0.933630 0.755608 0.573300 0.053 Uiso 1 1 calc R U . . .
O9 O 0.5627(2) 0.7629(8) 0.3818(3) 0.0356(10) Uani 1 1 d . . . . .
O10 O 0.6168(2) 0.7605(7) 0.6364(3) 0.0376(10) Uani 1 1 d . . . . .
O11 O 0.4253(2) 0.7285(5) 0.7093(3) 0.0311(9) Uani 1 1 d . . . . .
O12 O 0.3705(2) 0.7404(6) 0.4558(3) 0.0362(10) Uani 1 1 d . . . . .
Rb1 Rb 0.73167(2) 0.94247(7) 0.47950(6) 0.03265(12) Uani 1 1 d . . . . .
Rb2 Rb 0.79499(3) 0.58764(7) 0.73077(6) 0.04044(14) Uani 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
B1 O3 1.386(7) . ?
B1 O4 1.354(7) . ?
B1 O5 1.349(6) . ?
B2 O6 1.357(7) . ?
B2 O7 1.367(7) . ?
B2 O8 1.356(7) . ?
B2 Rb1 3.379(6) . ?
C1 C2 1.464(7) . ?
C1 C4 1.456(6) . ?
C1 O9 1.250(6) . ?
C1 Rb1 3.591(4) . ?
C2 C3 1.465(7) . ?
C2 O10 1.250(7) . ?
C2 Rb1 3.478(6) . ?
C3 C4 1.449(7) . ?
C3 O11 1.260(6) . ?
C4 O12 1.264(6) . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8499 . ?
O1 Rb1 3.093(6) . ?
O1 Rb1 3.239(6) 4_654 ?
O1 Rb2 2.869(3) 4_654 ?
O2 H2A 0.8499 . ?
O2 H2B 0.8500 . ?
O2 Rb1 2.919(4) . ?
O2 Rb2 3.367(9) . ?
O2 Rb2 3.006(9) 4_654 ?
O3 H3 0.8200 . ?
O3 Rb1 2.980(4) 1_545 ?
O4 H4 0.8200 . ?
O4 Rb2 3.156(3) . ?
O5 H5 0.8200 . ?
O6 H6 0.8200 . ?
O6 Rb1 2.907(4) . ?
O6 Rb2 3.157(4) 4_654 ?
O7 H7 0.8200 . ?
O8 H8 0.8200 . ?
O8 Rb1 2.972(4) . ?
O8 Rb2 3.144(4) . ?
O9 Rb1 3.228(4) . ?
O9 Rb2 3.185(4) 4_654 ?
O10 Rb1 2.944(4) . ?
O10 Rb2 3.326(4) . ?
O11 Rb2 3.023(3) 3_465 ?
O12 Rb1 3.127(4) 3_475 ?
Rb1 H1A 3.2390 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 B1 O3 114.9(4) . . ?
O5 B1 O3 118.3(4) . . ?
O5 B1 O4 126.8(5) . . ?
O6 B2 O7 124.3(5) . . ?
O6 B2 Rb1 58.4(3) . . ?
O7 B2 Rb1 162.6(4) . . ?
O8 B2 O6 116.3(5) . . ?
O8 B2 O7 119.4(5) . . ?
O8 B2 Rb1 61.1(3) . . ?
C2 C1 Rb1 73.7(3) . . ?
C4 C1 C2 89.3(4) . . ?
C4 C1 Rb1 154.8(3) . . ?
O9 C1 C2 134.8(4) . . ?
O9 C1 C4 135.9(5) . . ?
O9 C1 Rb1 63.3(3) . . ?
C1 C2 C3 90.1(4) . . ?
C1 C2 Rb1 82.4(3) . . ?
C3 C2 Rb1 160.3(4) . . ?
O10 C2 C1 135.0(5) . . ?
O10 C2 C3 134.9(5) . . ?
O10 C2 Rb1 55.0(3) . . ?
C4 C3 C2 89.6(4) . . ?
O11 C3 C2 135.1(5) . . ?
O11 C3 C4 135.3(5) . . ?
C3 C4 C1 91.0(4) . . ?
O12 C4 C1 135.2(5) . . ?
O12 C4 C3 133.8(5) . . ?
H1A O1 H1B 104.5 . . ?
Rb1 O1 H1A 92.2 . . ?
Rb1 O1 H1A 82.4 4_654 . ?
Rb1 O1 H1B 111.0 4_654 . ?
Rb1 O1 H1B 97.9 . . ?
Rb1 O1 Rb1 151.01(13) . 4_654 ?
Rb2 O1 H1A 134.9 4_654 . ?
Rb2 O1 H1B 120.6 4_654 . ?
Rb2 O1 Rb1 81.54(13) 4_654 . ?
Rb2 O1 Rb1 82.35(13) 4_654 4_654 ?
H2A O2 H2B 104.5 . . ?
Rb1 O2 H2A 121.0 . . ?
Rb1 O2 H2B 125.7 . . ?
Rb1 O2 Rb2 82.25(16) . 4_654 ?
Rb1 O2 Rb2 79.43(18) . . ?
Rb2 O2 H2A 81.5 . . ?
Rb2 O2 H2A 115.7 4_654 . ?
Rb2 O2 H2B 79.7 . . ?
Rb2 O2 H2B 104.6 4_654 . ?
Rb2 O2 Rb2 159.76(13) 4_654 . ?
B1 O3 H3 109.5 . . ?
B1 O3 Rb1 120.3(3) . 1_545 ?
Rb1 O3 H3 112.8 1_545 . ?
B1 O4 H4 109.5 . . ?
B1 O4 Rb2 123.2(3) . . ?
Rb2 O4 H4 114.2 . . ?
B1 O5 H5 109.5 . . ?
B2 O6 H6 109.5 . . ?
B2 O6 Rb1 98.2(3) . . ?
B2 O6 Rb2 150.3(4) . 4_654 ?
Rb1 O6 H6 146.1 . . ?
Rb1 O6 Rb2 79.87(8) . 4_654 ?
Rb2 O6 H6 85.1 4_654 . ?
B2 O7 H7 109.5 . . ?
B2 O8 H8 109.5 . . ?
B2 O8 Rb1 95.3(3) . . ?
B2 O8 Rb2 151.9(4) . . ?
Rb1 O8 H8 148.4 . . ?
Rb1 O8 Rb2 82.40(9) . . ?
Rb2 O8 H8 84.3 . . ?
C1 O9 Rb1 96.5(3) . . ?
C1 O9 Rb2 147.1(4) . 4_654 ?
Rb2 O9 Rb1 74.84(9) 4_654 . ?
C2 O10 Rb1 104.7(3) . . ?
C2 O10 Rb2 155.5(4) . . ?
Rb1 O10 Rb2 79.76(8) . . ?
C3 O11 Rb2 116.8(3) . 3_465 ?
C4 O12 Rb1 125.8(3) . 3_475 ?
B2 Rb1 C1 135.11(14) . . ?
B2 Rb1 C2 134.69(14) . . ?
B2 Rb1 H1A 82.2 . . ?
C1 Rb1 H1A 99.5 . . ?
C2 Rb1 C1 23.84(12) . . ?
C2 Rb1 H1A 123.0 . . ?
O1 Rb1 B2 88.32(14) . . ?
O1 Rb1 B2 88.25(13) 4_655 . ?
O1 Rb1 C1 110.53(12) 4_655 . ?
O1 Rb1 C1 85.37(12) . . ?
O1 Rb1 C2 109.15(12) . . ?
O1 Rb1 C2 86.90(11) 4_655 . ?
O1 Rb1 O1 160.17(11) . 4_655 ?
O1 Rb1 H1A 15.2 . . ?
O1 Rb1 H1A 145.2 4_655 . ?
O1 Rb1 O9 66.27(10) . . ?
O1 Rb1 O12 83.57(10) . 3_575 ?
O2 Rb1 B2 66.92(14) . . ?
O2 Rb1 C1 69.74(10) . . ?
O2 Rb1 C2 69.70(14) . . ?
O2 Rb1 O1 96.5(2) . . ?
O2 Rb1 O1 100.06(19) . 4_655 ?
O2 Rb1 H1A 106.6 . . ?
O2 Rb1 O3 136.93(14) . 1_565 ?
O2 Rb1 O8 65.63(12) . . ?
O2 Rb1 O9 67.65(14) . . ?
O2 Rb1 O10 67.26(17) . . ?
O2 Rb1 O12 132.43(11) . 3_575 ?
O3 Rb1 B2 153.09(14) 1_565 . ?
O3 Rb1 C1 71.63(10) 1_565 . ?
O3 Rb1 C2 67.26(13) 1_565 . ?
O3 Rb1 O1 76.38(10) 1_565 4_655 ?
O3 Rb1 O1 98.66(10) 1_565 . ?
O3 Rb1 H1A 97.8 1_565 . ?
O3 Rb1 O9 82.22(11) 1_565 . ?
O3 Rb1 O12 89.32(10) 1_565 3_575 ?
O6 Rb1 B2 23.43(13) . . ?
O6 Rb1 C1 120.97(12) . . ?
O6 Rb1 C2 132.08(14) . . ?
O6 Rb1 O1 111.68(11) . 4_655 ?
O6 Rb1 O1 66.49(12) . . ?
O6 Rb1 H1A 63.4 . . ?
O6 Rb1 O2 63.86(16) . . ?
O6 Rb1 O3 157.73(13) . 1_565 ?
O6 Rb1 O8 46.13(11) . . ?
O6 Rb1 O9 104.90(12) . . ?
O6 Rb1 O10 130.26(11) . . ?
O6 Rb1 O12 73.10(12) . 3_575 ?
O8 Rb1 B2 23.55(13) . . ?
O8 Rb1 C1 133.43(12) . . ?
O8 Rb1 C2 121.30(12) . . ?
O8 Rb1 O1 66.23(10) . 4_655 ?
O8 Rb1 O1 111.86(10) . . ?
O8 Rb1 H1A 105.1 . . ?
O8 Rb1 O3 140.30(12) . 1_565 ?
O8 Rb1 O9 132.65(13) . . ?
O8 Rb1 O12 70.33(11) . 3_575 ?
O9 Rb1 B2 124.00(15) . . ?
O9 Rb1 C1 20.23(11) . . ?
O9 Rb1 C2 43.71(10) . . ?
O9 Rb1 O1 130.60(10) . 4_655 ?
O9 Rb1 H1A 81.0 . . ?
O10 Rb1 B2 122.85(14) . . ?
O10 Rb1 C1 43.77(12) . . ?
O10 Rb1 C2 20.34(11) . . ?
O10 Rb1 O1 68.24(11) . 4_655 ?
O10 Rb1 O1 129.05(10) . . ?
O10 Rb1 H1A 143.2 . . ?
O10 Rb1 O3 71.89(13) . 1_565 ?
O10 Rb1 O8 104.46(11) . . ?
O10 Rb1 O9 62.89(10) . . ?
O10 Rb1 O12 143.55(12) . 3_575 ?
O12 Rb1 B2 65.53(14) 3_575 . ?
O12 Rb1 C1 156.23(10) 3_575 . ?
O12 Rb1 C2 154.40(12) 3_575 . ?
O12 Rb1 O1 77.24(9) 3_575 4_655 ?
O12 Rb1 H1A 68.4 3_575 . ?
O12 Rb1 O9 146.82(11) 3_575 . ?
O1 Rb2 O2 98.17(15) 4_655 . ?
O1 Rb2 O2 99.57(16) 4_655 4_655 ?
O1 Rb2 O4 131.64(10) 4_655 . ?
O1 Rb2 O6 66.04(12) 4_655 4_655 ?
O1 Rb2 O8 68.69(14) 4_655 . ?
O1 Rb2 O9 69.43(14) 4_655 4_655 ?
O1 Rb2 O10 67.81(12) 4_655 . ?
O1 Rb2 O11 136.81(10) 4_655 3_565 ?
O1 Rb2 Rb1 52.78(13) 4_655 . ?
O1 Rb2 Rb1 51.72(13) 4_655 4_655 ?
O1 Rb2 Rb1 144.77(13) 4_655 4_645 ?
O2 Rb2 O2 147.83(8) 4_655 . ?
O2 Rb2 O4 73.85(11) 4_655 . ?
O2 Rb2 O6 59.93(11) 4_655 4_655 ?
O2 Rb2 O8 153.54(11) 4_655 . ?
O2 Rb2 O9 67.25(11) 4_655 4_655 ?
O2 Rb2 O10 105.14(10) 4_655 . ?
O2 Rb2 O11 94.18(10) 4_655 3_565 ?
O2 Rb2 Rb1 45.20(8) 4_655 4_645 ?
O2 Rb2 Rb1 142.73(7) . 4_655 ?
O2 Rb2 Rb1 47.91(8) 4_655 4_655 ?
O2 Rb2 Rb1 143.31(7) 4_655 . ?
O2 Rb2 Rb1 112.83(7) . 4_645 ?
O2 Rb2 Rb1 45.38(6) . . ?
O4 Rb2 O2 74.29(11) . . ?
O4 Rb2 O6 69.88(11) . 4_655 ?
O4 Rb2 O9 138.90(11) . 4_655 ?
O4 Rb2 O10 68.13(10) . . ?
O4 Rb2 Rb1 107.69(8) . 4_655 ?
O4 Rb2 Rb1 105.20(7) . . ?
O4 Rb2 Rb1 49.56(7) . 4_645 ?
O6 Rb2 O2 104.39(10) 4_655 . ?
O6 Rb2 O9 100.27(11) 4_655 4_655 ?
O6 Rb2 O10 47.31(10) 4_655 . ?
O6 Rb2 Rb1 47.24(8) 4_655 4_655 ?
O6 Rb2 Rb1 89.51(9) 4_655 4_645 ?
O6 Rb2 Rb1 84.87(9) 4_655 . ?
O8 Rb2 O2 58.61(11) . . ?
O8 Rb2 O4 131.95(11) . . ?
O8 Rb2 O6 128.05(12) . 4_655 ?
O8 Rb2 O9 86.31(10) . 4_655 ?
O8 Rb2 O10 92.52(10) . . ?
O8 Rb2 Rb1 142.12(8) . 4_645 ?
O8 Rb2 Rb1 46.95(7) . . ?
O8 Rb2 Rb1 115.16(8) . 4_655 ?
O9 Rb2 O2 144.71(11) 4_655 . ?
O9 Rb2 O10 134.37(12) 4_655 . ?
O9 Rb2 Rb1 92.03(9) 4_655 4_645 ?
O9 Rb2 Rb1 53.09(8) 4_655 4_655 ?
O9 Rb2 Rb1 113.73(9) 4_655 . ?
O10 Rb2 O2 58.04(10) . . ?
O10 Rb2 Rb1 87.45(8) . 4_655 ?
O10 Rb2 Rb1 114.51(8) . 4_645 ?
O10 Rb2 Rb1 45.95(7) . . ?
O11 Rb2 O2 90.96(9) 3_565 . ?
O11 Rb2 O4 91.49(9) 3_565 . ?
O11 Rb2 O6 150.96(11) 3_565 4_655 ?
O11 Rb2 O8 80.99(11) 3_565 . ?
O11 Rb2 O9 78.90(11) 3_565 4_655 ?
O11 Rb2 O10 145.92(10) 3_565 . ?
O11 Rb2 Rb1 122.40(7) 3_565 . ?
O11 Rb2 Rb1 125.66(7) 3_565 4_655 ?
O11 Rb2 Rb1 61.65(7) 3_565 4_645 ?
Rb1 Rb2 Rb1 154.211(18) . 4_645 ?
Rb1 Rb2 Rb1 93.10(2) 4_655 4_645 ?
Rb1 Rb2 Rb1 101.285(17) 4_655 . ?

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
C1 C2 C3 C4 -0.7(4) . . . . ?
C1 C2 C3 O11 -179.9(6) . . . . ?
C1 C2 O10 Rb1 21.6(8) . . . . ?
C1 C2 O10 Rb2 -76.1(12) . . . . ?
C1 C4 O12 Rb1 -117.6(6) . . . 3_475 ?
C2 C1 C4 C3 -0.7(4) . . . . ?
C2 C1 C4 O12 178.1(6) . . . . ?
C2 C1 O9 Rb1 -19.7(6) . . . . ?
C2 C1 O9 Rb2 52.3(10) . . . 4_654 ?
C2 C3 C4 C1 0.7(4) . . . . ?
C2 C3 C4 O12 -178.1(6) . . . . ?
C2 C3 O11 Rb2 -132.0(6) . . . 3_465 ?
C3 C2 O10 Rb1 -157.6(6) . . . . ?
C3 C2 O10 Rb2 104.8(9) . . . . ?
C3 C4 O12 Rb1 60.7(7) . . . 3_475 ?
C4 C1 C2 C3 0.7(4) . . . . ?
C4 C1 C2 O10 -178.7(7) . . . . ?
C4 C1 C2 Rb1 -161.1(3) . . . . ?
C4 C1 O9 Rb1 159.4(5) . . . . ?
C4 C1 O9 Rb2 -128.6(6) . . . 4_654 ?
C4 C3 O11 Rb2 49.1(7) . . . 3_465 ?
O3 B1 O4 Rb2 49.3(6) . . . . ?
O4 B1 O3 Rb1 59.6(6) . . . 1_545 ?
O5 B1 O3 Rb1 -120.6(5) . . . 1_545 ?
O5 B1 O4 Rb2 -130.6(6) . . . . ?
O6 B2 O8 Rb1 -20.0(6) . . . . ?
O6 B2 O8 Rb2 63.8(10) . . . . ?
O7 B2 O6 Rb1 -159.5(6) . . . . ?
O7 B2 O6 Rb2 116.6(7) . . . 4_654 ?
O7 B2 O8 Rb1 160.1(5) . . . . ?
O7 B2 O8 Rb2 -116.1(7) . . . . ?
O8 B2 O6 Rb1 20.6(6) . . . . ?
O8 B2 O6 Rb2 -63.3(10) . . . 4_654 ?
O9 C1 C2 C3 180.0(6) . . . . ?
O9 C1 C2 O10 0.6(11) . . . . ?
O9 C1 C2 Rb1 18.3(6) . . . . ?
O9 C1 C4 C3 180.0(6) . . . . ?
O9 C1 C4 O12 -1.2(11) . . . . ?
O10 C2 C3 C4 178.7(7) . . . . ?
O10 C2 C3 O11 -0.5(12) . . . . ?
O11 C3 C4 C1 179.9(6) . . . . ?
O11 C3 C4 O12 1.1(11) . . . . ?
Rb1 B2 O6 Rb2 -83.9(6) . . . 4_654 ?
Rb1 B2 O8 Rb2 83.8(6) . . . . ?
Rb1 C1 C2 C3 161.7(4) . . . . ?
Rb1 C1 C2 O10 -17.7(7) . . . . ?
Rb1 C1 C4 C3 -47.6(9) . . . . ?
Rb1 C1 C4 O12 131.1(7) . . . . ?
Rb1 C1 O9 Rb2 72.0(5) . . . 4_654 ?
Rb1 C2 C3 C4 66.5(11) . . . . ?
Rb1 C2 C3 O11 -112.7(10) . . . . ?
Rb1 C2 O10 Rb2 -97.6(8) . . . . ?

_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_Cs_2
_database_code_depnum_ccdc_archive 'CCDC 2535145'
loop_
_audit_author_name
_audit_author_address
' Haowen Li'
;Xinjiang University
China
;
_audit_update_record             
;
2026-03-05 deposited with the CCDC.	2026-04-28 downloaded from the CCDC.
;
_audit_creation_date             2026-03-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H10 B2 Cs2 O12'
_chemical_formula_sum            'C4 H10 B2 Cs2 O12'
_chemical_formula_weight         537.56
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   16.4512(6)
_cell_length_b                   7.0876(2)
_cell_length_c                   12.3802(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1443.53(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.97
_shelx_estimated_absorpt_T_max   0.604
_shelx_estimated_absorpt_T_min   0.535
_exptl_absorpt_coefficient_mu    5.103
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5928
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0849 before and 0.0556 after correction.
The Ratio of minimum to maximum transmission is 0.7951.
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    2.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21763
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         2.874
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                3044
_reflns_number_total             3303
_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       'SAINT V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Flack x determined using 1338 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(12)
_refine_ls_extinction_coef       0.00048(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3303
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0170
_refine_ls_restrained_S_all      1.012
_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)+(0.0143P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0350
_refine_ls_wR_factor_ref         0.0359
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O2(H2A,H2B)
2.b Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4), O5(H5), O6(H6), O7(H7), O8(H8)
;
_atom_sites_solution_hydrogens   mixed
_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
B1 B 0.9101(3) 0.7774(8) 0.3272(4) 0.0301(11) Uani 1 1 d . . . . .
B2 B 0.5732(4) 0.2696(9) 0.5760(5) 0.0330(12) Uani 1 1 d . . . . .
C1 C 0.5616(3) 0.7700(6) 0.4938(3) 0.0279(10) Uani 1 1 d . . . . .
C2 C 0.5382(3) 0.7643(7) 0.3809(4) 0.0279(9) Uani 1 1 d . . . . .
C3 C 0.4527(3) 0.7439(7) 0.4122(4) 0.0296(10) Uani 1 1 d . . . . .
C4 C 0.4765(2) 0.7499(6) 0.5270(5) 0.0297(8) Uani 1 1 d . . . . .
Cs1 Cs 0.77057(2) 0.46685(4) 0.52410(3) 0.03442(8) Uani 1 1 d . . . . .
Cs2 Cs 0.20420(2) 0.89374(4) 0.27163(3) 0.03790(8) Uani 1 1 d . . . . .
O1 O 0.7138(2) 0.5464(5) 0.2776(5) 0.0464(8) Uani 1 1 d . . . . .
O2 O 0.76466(16) 0.0228(4) 0.5251(6) 0.0383(7) Uani 1 1 d G . . . .
H2A H 0.805632 -0.040281 0.504031 0.058 Uiso 1 1 d G U . . .
H2B H 0.729961 -0.060191 0.543369 0.058 Uiso 1 1 d G U . . .
O3 O 0.6004(2) 0.2823(7) 0.4717(3) 0.0440(10) Uani 1 1 d . . . . .
H3 H 0.561508 0.294008 0.430884 0.066 Uiso 1 1 calc R U . . .
O4 O 0.4933(2) 0.2389(6) 0.5944(3) 0.0441(9) Uani 1 1 d . . . . .
H4 H 0.484644 0.240128 0.659597 0.066 Uiso 1 1 calc R U . . .
O5 O 0.6309(2) 0.2890(7) 0.6529(3) 0.0484(10) Uani 1 1 d . . . . .
H5 H 0.609927 0.280169 0.712777 0.073 Uiso 1 1 calc R U . . .
O6 O 0.99057(19) 0.7581(7) 0.3071(3) 0.0420(9) Uani 1 1 d . . . . .
H6 H 0.997319 0.729562 0.243564 0.063 Uiso 1 1 calc R U . . .
O7 O 0.88458(18) 0.7887(6) 0.4340(3) 0.0366(8) Uani 1 1 d . . . . .
H7 H 0.924312 0.797901 0.473692 0.055 Uiso 1 1 calc R U . . .
O8 O 0.85033(18) 0.7902(5) 0.2530(3) 0.0383(8) Uani 1 1 d . . . . .
H8 H 0.870357 0.800862 0.192685 0.057 Uiso 1 1 calc R U . . .
O9 O 0.62844(18) 0.7849(5) 0.5433(3) 0.0386(8) Uani 1 1 d . . . . .
O10 O 0.57499(18) 0.7733(5) 0.2921(3) 0.0355(8) Uani 1 1 d . . . . .
O11 O 0.3875(2) 0.7266(7) 0.3626(3) 0.0453(10) Uani 1 1 d . . . . .
O12 O 0.4407(2) 0.7389(6) 0.6146(3) 0.0409(10) Uani 1 1 d . . . . .
H1A H 0.659(4) 0.615(8) 0.290(7) 0.07(2) Uiso 1 1 d . . . . .
H1B H 0.759(6) 0.639(10) 0.294(9) 0.11(3) 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
B1 O6 1.353(6) . ?
B1 O7 1.391(6) . ?
B1 O8 1.348(6) . ?
B2 Cs1 3.593(6) . ?
B2 O3 1.369(7) . ?
B2 O4 1.351(7) . ?
B2 O5 1.351(7) . ?
C1 C2 1.451(6) . ?
C1 C4 1.466(6) . ?
C1 O9 1.263(5) . ?
C2 C3 1.465(6) . ?
C2 Cs2 3.894(5) 3_575 ?
C2 O10 1.256(6) . ?
C3 C4 1.475(7) . ?
C3 Cs1 3.623(5) 3_465 ?
C3 O11 1.242(6) . ?
C4 Cs1 3.721(4) 3_465 ?
C4 O12 1.237(7) . ?
Cs1 O1 3.240(6) . ?
Cs1 O1 3.200(6) 4_655 ?
Cs1 O2 3.149(3) . ?
Cs1 O3 3.157(4) . ?
Cs1 O5 3.068(4) . ?
Cs1 O7 3.157(4) . ?
Cs1 O9 3.256(3) . ?
Cs1 O11 3.095(4) 3_565 ?
Cs1 O12 3.348(4) 3_565 ?
Cs1 H1B 3.11(11) . ?
Cs2 O1 3.125(4) 3_465 ?
Cs2 O2 3.150(8) 2_664 ?
Cs2 O2 3.345(8) 3_465 ?
Cs2 O3 3.257(4) 3_465 ?
Cs2 O5 3.346(4) 2_664 ?
Cs2 O6 3.670(3) 1_455 ?
Cs2 O8 3.294(3) 3_475 ?
Cs2 O10 3.186(3) 3_475 ?
Cs2 O11 3.429(4) . ?
Cs2 O12 3.266(4) 4_554 ?
O1 H1A 1.03(6) . ?
O1 H1B 1.01(9) . ?
O2 H2A 0.8500 . ?
O2 H2B 0.8500 . ?
O3 H3 0.8200 . ?
O4 H4 0.8200 . ?
O5 H5 0.8200 . ?
O6 H6 0.8200 . ?
O7 H7 0.8200 . ?
O8 H8 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 B1 O7 118.4(4) . . ?
O8 B1 O6 126.5(5) . . ?
O8 B1 O7 115.0(4) . . ?
O3 B2 Cs1 60.7(3) . . ?
O4 B2 Cs1 166.3(4) . . ?
O4 B2 O3 119.1(5) . . ?
O5 B2 Cs1 56.7(3) . . ?
O5 B2 O3 115.3(5) . . ?
O5 B2 O4 125.5(5) . . ?
C2 C1 C4 90.8(4) . . ?
O9 C1 C2 134.5(4) . . ?
O9 C1 C4 134.7(4) . . ?
C1 C2 C3 90.2(4) . . ?
C1 C2 Cs2 97.5(3) . 3_575 ?
C3 C2 Cs2 145.7(3) . 3_575 ?
O10 C2 C1 135.5(4) . . ?
O10 C2 C3 134.4(4) . . ?
O10 C2 Cs2 47.6(2) . 3_575 ?
C2 C3 C4 89.8(3) . . ?
C2 C3 Cs1 159.2(4) . 3_465 ?
C4 C3 Cs1 82.1(2) . 3_465 ?
O11 C3 C2 135.0(5) . . ?
O11 C3 C4 135.1(4) . . ?
O11 C3 Cs1 55.5(3) . 3_465 ?
C1 C4 C3 89.2(4) . . ?
C1 C4 Cs1 155.1(3) . 3_465 ?
C3 C4 Cs1 74.7(2) . 3_465 ?
O12 C4 C1 135.0(5) . . ?
O12 C4 C3 135.7(4) . . ?
O12 C4 Cs1 63.1(2) . 3_465 ?
B2 Cs1 C3 130.93(13) . 3_565 ?
B2 Cs1 C4 131.34(12) . 3_565 ?
B2 Cs1 H1B 105.2(17) . . ?
C3 Cs1 C4 23.13(12) 3_565 3_565 ?
C3 Cs1 H1B 82.1(16) 3_565 . ?
C4 Cs1 H1B 103.1(16) 3_565 . ?
O1 Cs1 B2 88.02(12) 4_655 . ?
O1 Cs1 B2 88.62(12) . . ?
O1 Cs1 C3 87.12(10) . 3_565 ?
O1 Cs1 C3 112.44(10) 4_655 3_565 ?
O1 Cs1 C4 89.45(11) 4_655 3_565 ?
O1 Cs1 C4 110.08(11) . 3_565 ?
O1 Cs1 O1 156.38(11) 4_655 . ?
O1 Cs1 O9 75.01(10) . . ?
O1 Cs1 O9 82.18(9) 4_655 . ?
O1 Cs1 O12 71.43(9) 4_655 3_565 ?
O1 Cs1 O12 129.17(9) . 3_565 ?
O1 Cs1 H1B 146.7(16) 4_655 . ?
O1 Cs1 H1B 18.2(17) . . ?
O2 Cs1 B2 65.31(11) . . ?
O2 Cs1 C3 67.36(11) . 3_565 ?
O2 Cs1 C4 67.38(8) . 3_565 ?
O2 Cs1 O1 99.73(16) . . ?
O2 Cs1 O1 100.06(16) . 4_655 ?
O2 Cs1 O3 63.86(10) . . ?
O2 Cs1 O7 137.92(10) . . ?
O2 Cs1 O9 132.02(8) . . ?
O2 Cs1 O12 65.74(10) . 3_565 ?
O2 Cs1 H1B 113.3(16) . . ?
O3 Cs1 B2 22.22(11) . . ?
O3 Cs1 C3 118.94(11) . 3_565 ?
O3 Cs1 C4 129.68(11) . 3_565 ?
O3 Cs1 O1 67.87(10) . . ?
O3 Cs1 O1 110.21(9) . 4_655 ?
O3 Cs1 O9 70.43(10) . . ?
O3 Cs1 O12 129.00(11) . 3_565 ?
O3 Cs1 H1B 85.4(17) . . ?
O5 Cs1 B2 21.61(12) . . ?
O5 Cs1 C3 130.45(12) . 3_565 ?
O5 Cs1 C4 120.50(11) . 3_565 ?
O5 Cs1 O1 110.20(10) . . ?
O5 Cs1 O1 67.82(10) . 4_655 ?
O5 Cs1 O2 64.16(13) . . ?
O5 Cs1 O3 43.31(11) . . ?
O5 Cs1 O7 157.74(11) . . ?
O5 Cs1 O9 73.06(11) . . ?
O5 Cs1 O11 128.27(12) . 3_565 ?
O5 Cs1 O12 105.85(11) . 3_565 ?
O5 Cs1 H1B 126.3(17) . . ?
O7 Cs1 B2 151.80(12) . . ?
O7 Cs1 C3 70.83(10) . 3_565 ?
O7 Cs1 C4 76.16(9) . 3_565 ?
O7 Cs1 O1 73.31(9) . . ?
O7 Cs1 O1 99.87(9) . 4_655 ?
O7 Cs1 O3 138.91(10) . . ?
O7 Cs1 O9 87.26(9) . . ?
O7 Cs1 O12 86.35(10) . 3_565 ?
O7 Cs1 H1B 55.1(17) . . ?
O9 Cs1 B2 66.89(12) . . ?
O9 Cs1 C3 155.10(10) . 3_565 ?
O9 Cs1 C4 159.89(9) . 3_565 ?
O9 Cs1 O12 151.30(9) . 3_565 ?
O9 Cs1 H1B 75.6(15) . . ?
O11 Cs1 B2 120.32(13) 3_565 . ?
O11 Cs1 C3 19.33(10) 3_565 3_565 ?
O11 Cs1 C4 42.05(11) 3_565 3_565 ?
O11 Cs1 O1 131.48(9) 3_565 4_655 ?
O11 Cs1 O1 69.36(10) 3_565 . ?
O11 Cs1 O2 65.11(14) 3_565 . ?
O11 Cs1 O3 103.58(10) 3_565 . ?
O11 Cs1 O7 73.90(11) 3_565 . ?
O11 Cs1 O9 143.12(10) 3_565 . ?
O11 Cs1 O12 60.26(9) 3_565 3_565 ?
O11 Cs1 H1B 67.6(15) 3_565 . ?
O12 Cs1 B2 121.72(12) 3_565 . ?
O12 Cs1 C3 42.04(9) 3_565 3_565 ?
O12 Cs1 C4 19.24(11) 3_565 3_565 ?
O12 Cs1 H1B 122.0(16) 3_565 . ?
C2 Cs2 Cs1 137.25(7) 3_475 2_664 ?
O1 Cs2 C2 130.44(11) 3_465 3_475 ?
O1 Cs2 Cs1 51.46(11) 3_465 2_664 ?
O1 Cs2 O2 101.68(13) 3_465 2_664 ?
O1 Cs2 O2 98.00(11) 3_465 3_465 ?
O1 Cs2 O3 68.03(13) 3_465 3_465 ?
O1 Cs2 O5 65.34(11) 3_465 2_664 ?
O1 Cs2 O6 77.54(10) 3_465 1_455 ?
O1 Cs2 O8 130.06(9) 3_465 3_475 ?
O1 Cs2 O10 140.48(9) 3_465 3_475 ?
O1 Cs2 O11 66.58(11) 3_465 . ?
O1 Cs2 O12 73.48(12) 3_465 4_554 ?
O2 Cs2 C2 76.86(8) 3_465 3_475 ?
O2 Cs2 C2 109.49(9) 2_664 3_475 ?
O2 Cs2 Cs1 50.43(6) 2_664 2_664 ?
O2 Cs2 Cs1 143.00(5) 3_465 2_664 ?
O2 Cs2 O2 145.82(6) 2_664 3_465 ?
O2 Cs2 O3 153.37(9) 2_664 3_465 ?
O2 Cs2 O5 61.01(9) 2_664 2_664 ?
O2 Cs2 O5 103.86(8) 3_465 2_664 ?
O2 Cs2 O6 108.72(7) 2_664 1_455 ?
O2 Cs2 O6 102.63(8) 3_465 1_455 ?
O2 Cs2 O8 71.69(9) 2_664 3_475 ?
O2 Cs2 O10 92.67(8) 2_664 3_475 ?
O2 Cs2 O11 59.45(8) 3_465 . ?
O2 Cs2 O11 103.88(8) 2_664 . ?
O2 Cs2 O12 66.74(9) 2_664 4_554 ?
O3 Cs2 C2 66.84(10) 3_465 3_475 ?
O3 Cs2 Cs1 113.02(8) 3_465 2_664 ?
O3 Cs2 O2 60.66(9) 3_465 3_465 ?
O3 Cs2 O5 127.64(11) 3_465 2_664 ?
O3 Cs2 O6 46.10(8) 3_465 1_455 ?
O3 Cs2 O8 134.13(9) 3_465 3_475 ?
O3 Cs2 O11 94.52(9) 3_465 . ?
O3 Cs2 O12 86.65(9) 3_465 4_554 ?
O5 Cs2 C2 164.18(11) 2_664 3_475 ?
O5 Cs2 Cs1 48.24(7) 2_664 2_664 ?
O5 Cs2 O6 136.68(10) 2_664 1_455 ?
O5 Cs2 O11 45.39(9) 2_664 . ?
O6 Cs2 C2 56.61(10) 1_455 3_475 ?
O6 Cs2 Cs1 91.36(7) 1_455 2_664 ?
O8 Cs2 C2 96.49(9) 3_475 3_475 ?
O8 Cs2 Cs1 107.72(6) 3_475 2_664 ?
O8 Cs2 O2 74.23(8) 3_475 3_465 ?
O8 Cs2 O5 68.95(10) 3_475 2_664 ?
O8 Cs2 O6 152.30(10) 3_475 1_455 ?
O8 Cs2 O11 67.43(10) 3_475 . ?
O10 Cs2 C2 16.94(9) 3_475 3_475 ?
O10 Cs2 Cs1 126.99(6) 3_475 2_664 ?
O10 Cs2 O2 89.57(8) 3_475 3_465 ?
O10 Cs2 O3 82.73(10) 3_475 3_465 ?
O10 Cs2 O5 149.61(10) 3_475 2_664 ?
O10 Cs2 O6 62.97(9) 3_475 1_455 ?
O10 Cs2 O8 89.36(9) 3_475 3_475 ?
O10 Cs2 O11 144.71(10) 3_475 . ?
O10 Cs2 O12 79.02(9) 3_475 4_554 ?
O11 Cs2 C2 135.87(9) . 3_475 ?
O11 Cs2 Cs1 86.54(7) . 2_664 ?
O11 Cs2 O6 135.41(10) . 1_455 ?
O12 Cs2 C2 84.49(10) 4_554 3_475 ?
O12 Cs2 Cs1 53.60(7) 4_554 2_664 ?
O12 Cs2 O2 146.62(9) 4_554 3_465 ?
O12 Cs2 O5 101.54(9) 4_554 2_664 ?
O12 Cs2 O6 44.31(8) 4_554 1_455 ?
O12 Cs2 O8 136.02(9) 4_554 3_475 ?
O12 Cs2 O11 136.13(11) 4_554 . ?
Cs1 O1 Cs1 150.46(13) 4_654 . ?
Cs1 O1 H1A 108(5) 4_654 . ?
Cs1 O1 H1A 101(5) . . ?
Cs1 O1 H1B 105(6) 4_654 . ?
Cs1 O1 H1B 73(6) . . ?
Cs2 O1 Cs1 78.73(11) 3_565 4_654 ?
Cs2 O1 Cs1 82.14(10) 3_565 . ?
Cs2 O1 H1A 116(3) 3_565 . ?
Cs2 O1 H1B 134(5) 3_565 . ?
H1A O1 H1B 107(6) . . ?
Cs1 O2 Cs2 79.12(12) . 2_665 ?
Cs1 O2 Cs2 80.13(13) . 3_565 ?
Cs1 O2 H2A 120.0 . . ?
Cs1 O2 H2B 135.5 . . ?
Cs2 O2 Cs2 157.51(10) 2_665 3_565 ?
Cs2 O2 H2A 92.3 3_565 . ?
Cs2 O2 H2A 105.5 2_665 . ?
Cs2 O2 H2B 89.0 2_665 . ?
Cs2 O2 H2B 99.9 3_565 . ?
H2A O2 H2B 104.5 . . ?
B2 O3 Cs1 97.1(3) . . ?
B2 O3 Cs2 149.7(4) . 3_565 ?
B2 O3 H3 109.5 . . ?
Cs1 O3 Cs2 81.38(8) . 3_565 ?
Cs1 O3 H3 141.0 . . ?
Cs2 O3 H3 88.8 3_565 . ?
B2 O4 H4 109.5 . . ?
B2 O5 Cs1 101.6(3) . . ?
B2 O5 Cs2 147.1(4) . 2_665 ?
B2 O5 H5 109.5 . . ?
Cs1 O5 Cs2 77.30(8) . 2_665 ?
Cs1 O5 H5 144.7 . . ?
Cs2 O5 H5 85.1 2_665 . ?
B1 O6 Cs2 158.7(4) . 1_655 ?
B1 O6 H6 109.5 . . ?
Cs2 O6 H6 79.6 1_655 . ?
B1 O7 Cs1 118.3(3) . . ?
B1 O7 H7 109.5 . . ?
Cs1 O7 H7 108.6 . . ?
B1 O8 Cs2 122.1(3) . 3_575 ?
B1 O8 H8 109.5 . . ?
Cs2 O8 H8 107.1 3_575 . ?
C1 O9 Cs1 122.1(3) . . ?
C2 O10 Cs2 115.4(3) . 3_575 ?
C3 O11 Cs1 105.1(3) . 3_465 ?
C3 O11 Cs2 152.5(4) . . ?
Cs1 O11 Cs2 79.57(7) 3_465 . ?
C4 O12 Cs1 97.6(3) . 3_465 ?
C4 O12 Cs2 148.1(3) . 4 ?
Cs2 O12 Cs1 74.67(8) 4 3_465 ?

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
C1 C2 C3 C4 0.1(4) . . . . ?
C1 C2 C3 Cs1 -66.7(10) . . . 3_465 ?
C1 C2 C3 O11 -179.2(7) . . . . ?
C1 C2 O10 Cs2 -47.6(7) . . . 3_575 ?
C1 C4 O12 Cs1 -158.7(5) . . . 3_465 ?
C1 C4 O12 Cs2 128.1(5) . . . 4 ?
C2 C1 C4 C3 0.1(4) . . . . ?
C2 C1 C4 Cs1 49.2(8) . . . 3_465 ?
C2 C1 C4 O12 178.8(6) . . . . ?
C2 C1 O9 Cs1 -63.3(6) . . . . ?
C2 C3 C4 C1 -0.1(4) . . . . ?
C2 C3 C4 Cs1 -160.8(3) . . . 3_465 ?
C2 C3 C4 O12 -178.8(6) . . . . ?
C2 C3 O11 Cs1 156.6(6) . . . 3_465 ?
C2 C3 O11 Cs2 -106.9(8) . . . . ?
C3 C2 O10 Cs2 132.2(6) . . . 3_575 ?
C3 C4 O12 Cs1 19.5(6) . . . 3_465 ?
C3 C4 O12 Cs2 -53.7(9) . . . 4 ?
C4 C1 C2 C3 -0.1(4) . . . . ?
C4 C1 C2 Cs2 146.4(2) . . . 3_575 ?
C4 C1 C2 O10 179.8(6) . . . . ?
C4 C1 O9 Cs1 116.1(5) . . . . ?
C4 C3 O11 Cs1 -22.3(7) . . . 3_465 ?
C4 C3 O11 Cs2 74.2(10) . . . . ?
Cs1 B2 O3 Cs2 85.0(5) . . . 3_565 ?
Cs1 B2 O5 Cs2 -84.6(5) . . . 2_665 ?
Cs1 C3 C4 C1 160.7(3) 3_465 . . . ?
Cs1 C3 C4 O12 -18.0(5) 3_465 . . . ?
Cs1 C3 O11 Cs2 96.5(6) 3_465 . . . ?
Cs1 C4 O12 Cs2 -73.2(5) 3_465 . . 4 ?
Cs2 C2 C3 C4 -103.6(5) 3_575 . . . ?
Cs2 C2 C3 Cs1 -170.4(5) 3_575 . . 3_465 ?
Cs2 C2 C3 O11 77.1(9) 3_575 . . . ?
O3 B2 O5 Cs1 16.6(6) . . . . ?
O3 B2 O5 Cs2 -68.0(9) . . . 2_665 ?
O4 B2 O3 Cs1 164.3(5) . . . . ?
O4 B2 O3 Cs2 -110.7(6) . . . 3_565 ?
O4 B2 O5 Cs1 -163.6(5) . . . . ?
O4 B2 O5 Cs2 111.8(6) . . . 2_665 ?
O5 B2 O3 Cs1 -15.9(6) . . . . ?
O5 B2 O3 Cs2 69.1(9) . . . 3_565 ?
O6 B1 O7 Cs1 -116.7(4) . . . . ?
O6 B1 O8 Cs2 -134.7(5) . . . 3_575 ?
O7 B1 O6 Cs2 -80.0(10) . . . 1_655 ?
O7 B1 O8 Cs2 44.1(6) . . . 3_575 ?
O8 B1 O6 Cs2 98.8(9) . . . 1_655 ?
O8 B1 O7 Cs1 64.4(5) . . . . ?
O9 C1 C2 C3 179.5(5) . . . . ?
O9 C1 C2 Cs2 -34.0(6) . . . 3_575 ?
O9 C1 C2 O10 -0.6(10) . . . . ?
O9 C1 C4 C3 -179.5(5) . . . . ?
O9 C1 C4 Cs1 -130.4(7) . . . 3_465 ?
O9 C1 C4 O12 -0.8(9) . . . . ?
O10 C2 C3 C4 -179.8(6) . . . . ?
O10 C2 C3 Cs1 113.4(9) . . . 3_465 ?
O10 C2 C3 O11 0.9(12) . . . . ?
O11 C3 C4 C1 179.2(7) . . . . ?
O11 C3 C4 Cs1 18.4(6) . . . 3_465 ?
O11 C3 C4 O12 0.5(10) . . . . ?

_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_Rb_3
_database_code_depnum_ccdc_archive 'CCDC 2535146'
loop_
_audit_author_name
_audit_author_address
' Haowen Li'
;Xinjiang University
China
;
_audit_update_record             
;
2026-03-05 deposited with the CCDC.	2026-04-28 downloaded from the CCDC.
;
_audit_creation_date             2026-03-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C4 H6 B2 O10 Rb2)'
_chemical_formula_sum            'C2 H3 B O5 Rb'
_chemical_formula_weight         203.32
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
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'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   11.591(2)
_cell_length_b                   7.3534(12)
_cell_length_c                   8.4758(16)
_cell_angle_alpha                90
_cell_angle_beta                 123.365(6)
_cell_angle_gamma                90
_cell_volume                     603.36(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1869
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.88
_shelx_estimated_absorpt_T_max   0.496
_shelx_estimated_absorpt_T_min   0.441
_exptl_absorpt_coefficient_mu    8.150
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5486
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1164 before and 0.0628 after correction.
The Ratio of minimum to maximum transmission is 0.7358.
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    2.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6805
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         2.878
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                585
_reflns_number_total             751
_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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0055(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         751
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.038
_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)+(0.0203P)²+0.6757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0558
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O2-H2
 0.8 with sigma of 0.01
;
_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
B1 B 0.1642(5) 0.500000 0.2638(6) 0.0313(11) Uani 1 2 d S T P . .
C1 C 0.6000(4) 0.500000 0.1172(5) 0.0269(9) Uani 1 2 d S T P . .
C2 C 0.4634(4) 0.500000 0.0862(5) 0.0279(9) Uani 1 2 d S T P . .
O1 O 0.0442(3) 0.500000 0.2560(4) 0.0370(8) Uani 1 2 d S T P . .
O2 O 0.1650(3) 0.500000 0.1039(4) 0.0449(9) Uani 1 2 d DS T P . .
O3 O 0.2877(3) 0.500000 0.4344(4) 0.0390(8) Uani 1 2 d S T P . .
O4 O 0.4202(3) 0.500000 0.1932(4) 0.0384(8) Uani 1 2 d S T P . .
O5 O 0.7220(3) 0.500000 0.2609(4) 0.0410(8) Uani 1 2 d S T P . .
Rb1 Rb 0.500000 0.75829(5) 0.500000 0.0390(2) Uani 1 2 d S T P . .
H1 H -0.021(5) 0.500000 0.157(7) 0.041(14) Uiso 1 2 d S . P . .
H2 H 0.241(2) 0.500000 0.125(7) 0.060(17) Uiso 1 2 d DS . P . .
H3 H 0.280(5) 0.500000 0.520(6) 0.047(15) Uiso 1 2 d S . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 O1 1.356(5) . ?
B1 O2 1.361(5) . ?
B1 O3 1.365(5) . ?
B1 Rb1 3.767(4) . ?
B1 Rb1 3.767(4) 5_666 ?
C1 C2 1.455(5) . ?
C1 C2 1.455(5) 5_665 ?
C1 O5 1.261(4) . ?
C2 O4 1.255(4) . ?
O1 Rb1 2.977(2) 3_445 ?
O1 Rb1 2.977(2) 7_566 ?
O1 H1 0.76(5) . ?
O2 H2 0.794(10) . ?
O3 Rb1 2.910(2) 5_666 ?
O3 Rb1 2.910(2) . ?
O3 H3 0.78(4) . ?
O4 Rb1 2.9289(19) 5_666 ?
O4 Rb1 2.9289(19) . ?
O5 Rb1 3.235(2) 7_666 ?
O5 Rb1 3.235(2) 3_545 ?
Rb1 Rb1 3.7987(10) 5_666 ?
Rb1 Rb1 3.5547(10) 5_676 ?
Rb1 H3 3.26(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 B1 O2 121.4(4) . . ?
O1 B1 O3 120.1(4) . . ?
O1 B1 Rb1 139.31(18) . . ?
O1 B1 Rb1 139.31(18) . 5_666 ?
O2 B1 O3 118.6(4) . . ?
O2 B1 Rb1 87.6(2) . 5_666 ?
O2 B1 Rb1 87.6(2) . . ?
O3 B1 Rb1 42.46(13) . . ?
O3 B1 Rb1 42.46(13) . 5_666 ?
Rb1 B1 Rb1 60.55(7) 5_666 . ?
C2 C1 C2 89.7(3) . 5_665 ?
O5 C1 C2 135.4(3) . 5_665 ?
O5 C1 C2 134.9(3) . . ?
C1 C2 C1 90.3(3) . 5_665 ?
O4 C2 C1 135.5(3) . 5_665 ?
O4 C2 C1 134.2(3) . . ?
B1 O1 Rb1 122.01(19) . 7_566 ?
B1 O1 Rb1 122.01(19) . 3_445 ?
B1 O1 H1 115(3) . . ?
Rb1 O1 Rb1 73.30(6) 7_566 3_445 ?
Rb1 O1 H1 109(3) 7_566 . ?
Rb1 O1 H1 109(3) 3_445 . ?
B1 O2 H2 113(4) . . ?
B1 O3 Rb1 119.08(17) . 5_666 ?
B1 O3 Rb1 119.08(17) . . ?
B1 O3 H3 113(3) . . ?
Rb1 O3 Rb1 81.48(7) 5_666 . ?
Rb1 O3 H3 110(2) 5_666 . ?
Rb1 O3 H3 110(2) . . ?
C2 O4 Rb1 125.81(14) . 5_666 ?
C2 O4 Rb1 125.81(14) . . ?
Rb1 O4 Rb1 80.85(7) 5_666 . ?
C1 O5 Rb1 143.79(9) . 7_666 ?
C1 O5 Rb1 143.79(9) . 3_545 ?
Rb1 O5 Rb1 66.65(5) 7_666 3_545 ?
B1 Rb1 B1 119.45(7) . 5_666 ?
B1 Rb1 Rb1 59.72(4) 5_666 5_666 ?
B1 Rb1 Rb1 59.72(4) . 5_666 ?
B1 Rb1 H3 106.7(6) 5_666 . ?
B1 Rb1 H3 28.8(8) . . ?
O1 Rb1 B1 117.00(8) 7_566 5_666 ?
O1 Rb1 B1 117.00(8) 3 . ?
O1 Rb1 B1 98.51(8) 7_566 . ?
O1 Rb1 B1 98.50(8) 3 5_666 ?
O1 Rb1 O1 106.70(6) 7_566 3 ?
O1 Rb1 O5 74.32(7) 3 3_455 ?
O1 Rb1 O5 74.32(7) 7_566 7_666 ?
O1 Rb1 O5 67.32(7) 3 7_666 ?
O1 Rb1 O5 67.32(7) 7_566 3_455 ?
O1 Rb1 Rb1 126.65(3) 7_566 5_666 ?
O1 Rb1 Rb1 53.35(3) 3 5_676 ?
O1 Rb1 Rb1 126.65(3) 3 5_666 ?
O1 Rb1 Rb1 53.35(3) 7_566 5_676 ?
O1 Rb1 H3 145.3(8) 3 . ?
O1 Rb1 H3 82.7(6) 7_566 . ?
O3 Rb1 B1 106.89(6) 5_666 . ?
O3 Rb1 B1 18.46(7) . . ?
O3 Rb1 B1 106.89(6) . 5_666 ?
O3 Rb1 B1 18.46(7) 5_666 5_666 ?
O3 Rb1 O1 135.03(8) 5_666 7_566 ?
O3 Rb1 O1 135.03(8) . 3 ?
O3 Rb1 O1 94.11(6) 5_666 3 ?
O3 Rb1 O1 94.11(7) . 7_566 ?
O3 Rb1 O3 98.52(7) 5_666 . ?
O3 Rb1 O4 64.37(7) . 5_666 ?
O3 Rb1 O4 65.55(7) 5_666 5_666 ?
O3 Rb1 O4 64.37(7) 5_666 . ?
O3 Rb1 O4 65.55(7) . . ?
O3 Rb1 O5 157.61(8) 5_666 3_455 ?
O3 Rb1 O5 157.61(7) . 7_666 ?
O3 Rb1 O5 78.02(5) . 3_455 ?
O3 Rb1 O5 78.02(5) 5_666 7_666 ?
O3 Rb1 Rb1 49.26(4) . 5_666 ?
O3 Rb1 Rb1 130.74(4) . 5_676 ?
O3 Rb1 Rb1 130.74(4) 5_666 5_676 ?
O3 Rb1 Rb1 49.26(4) 5_666 5_666 ?
O3 Rb1 H3 102.3(5) 5_666 . ?
O3 Rb1 H3 12.9(7) . . ?
O4 Rb1 B1 82.79(7) . 5_666 ?
O4 Rb1 B1 82.79(7) 5_666 . ?
O4 Rb1 B1 58.11(8) . . ?
O4 Rb1 B1 58.11(8) 5_666 5_666 ?
O4 Rb1 O1 155.89(8) 5_666 3 ?
O4 Rb1 O1 155.89(8) . 7_566 ?
O4 Rb1 O1 82.04(5) . 3 ?
O4 Rb1 O1 82.04(5) 5_666 7_566 ?
O4 Rb1 O4 99.15(7) 5_666 . ?
O4 Rb1 O5 94.63(6) . 3_455 ?
O4 Rb1 O5 129.18(7) 5_666 3_455 ?
O4 Rb1 O5 129.18(7) . 7_666 ?
O4 Rb1 O5 94.63(6) 5_666 7_666 ?
O4 Rb1 Rb1 130.43(3) 5_666 5_676 ?
O4 Rb1 Rb1 49.57(3) . 5_666 ?
O4 Rb1 Rb1 130.43(3) . 5_676 ?
O4 Rb1 Rb1 49.57(3) 5_666 5_666 ?
O4 Rb1 H3 78.1(6) . . ?
O4 Rb1 H3 56.6(7) 5_666 . ?
O5 Rb1 B1 172.68(8) 7_666 . ?
O5 Rb1 B1 64.03(5) 3_455 . ?
O5 Rb1 B1 64.03(5) 7_666 5_666 ?
O5 Rb1 B1 172.68(8) 3_455 5_666 ?
O5 Rb1 O5 113.35(5) 7_666 3_455 ?
O5 Rb1 Rb1 123.32(3) 3_455 5_666 ?
O5 Rb1 Rb1 56.68(3) 7_666 5_676 ?
O5 Rb1 Rb1 123.32(3) 7_666 5_666 ?
O5 Rb1 Rb1 56.68(3) 3_455 5_676 ?
O5 Rb1 H3 79.3(6) 3_455 . ?
O5 Rb1 H3 145.7(8) 7_666 . ?
Rb1 Rb1 B1 120.28(4) 5_676 . ?
Rb1 Rb1 B1 120.28(4) 5_676 5_666 ?
Rb1 Rb1 Rb1 180.0 5_676 5_666 ?
Rb1 Rb1 H3 125.7(5) 5_676 . ?
Rb1 Rb1 H3 54.3(5) 5_666 . ?

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
C1 C2 O4 Rb1 -53.09(15) . . . 5_666 ?
C1 C2 O4 Rb1 -126.91(15) 5_665 . . . ?
C1 C2 O4 Rb1 53.09(15) . . . . ?
C1 C2 O4 Rb1 126.91(15) 5_665 . . 5_666 ?
C2 C1 C2 C1 0.000(0) 5_665 . . 5_665 ?
C2 C1 C2 O4 180.000(0) 5_665 . . . ?
C2 C1 O5 Rb1 -111.6(3) . . . 7_666 ?
C2 C1 O5 Rb1 111.6(3) . . . 3_545 ?
C2 C1 O5 Rb1 68.4(3) 5_665 . . 7_666 ?
C2 C1 O5 Rb1 -68.4(3) 5_665 . . 3_545 ?
O1 B1 O3 Rb1 -131.69(13) . . . . ?
O1 B1 O3 Rb1 131.69(13) . . . 5_666 ?
O2 B1 O1 Rb1 135.25(13) . . . 3_445 ?
O2 B1 O1 Rb1 -135.25(14) . . . 7_566 ?
O2 B1 O3 Rb1 48.31(13) . . . . ?
O2 B1 O3 Rb1 -48.31(13) . . . 5_666 ?
O3 B1 O1 Rb1 -44.75(14) . . . 3_445 ?
O3 B1 O1 Rb1 44.75(14) . . . 7_566 ?
O5 C1 C2 C1 180.000(0) . . . 5_665 ?
O5 C1 C2 O4 0.000(1) . . . . ?
Rb1 B1 O1 Rb1 5.9(4) 5_666 . . 3_445 ?
Rb1 B1 O1 Rb1 -95.40(17) . . . 3_445 ?
Rb1 B1 O1 Rb1 95.40(17) 5_666 . . 7_566 ?
Rb1 B1 O1 Rb1 -5.9(4) . . . 7_566 ?
Rb1 B1 O3 Rb1 96.6(3) 5_666 . . . ?
Rb1 B1 O3 Rb1 -96.6(3) . . . 5_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
