# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_c54
_database_code_depnum_ccdc_archive 'CCDC 2373841'
loop_
_audit_author_name
_audit_author_address
'Xiao Wang'
;Xinjiang University
China
;
_audit_update_record             
;
2024-07-26 deposited with the CCDC.	2024-10-30 downloaded from the CCDC.
;
_audit_creation_date             2024-03-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        K2C2O4.B(OH)3
_chemical_formula_moiety         'C2 H3 B K2 O7'
_chemical_formula_sum            'C2 H3 B K2 O7'
_chemical_formula_weight         228.05
_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'
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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   13.1577(13)
_cell_length_b                   7.0592(9)
_cell_length_c                   7.8332(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     727.57(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2052
_cell_measurement_temperature    302.0
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      3.03
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.297
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6424
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.082
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5151
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.594
_diffrn_reflns_theta_min         3.026
_diffrn_ambient_temperature      302.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_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                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                685
_reflns_number_total             907
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.011(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   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         907
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.055
_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)+(0.0344P)²+0.1070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0826
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Riding coordinates:
 O5(H5), O6(H6), O7(H7)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.39392(3) 0.49986(8) 0.81008(6) 0.0289(2) Uani 1 1 d . . . . .
B1 B 0.1476(2) 0.250000 0.7365(4) 0.0212(7) Uani 1 2 d S T P . .
C1 C 0.5905(2) 0.750000 0.6168(4) 0.0234(7) Uani 1 2 d S T P . .
C2 C 0.6414(2) 0.750000 0.7978(3) 0.0211(7) Uani 1 2 d S T P . .
O1 O 0.64418(16) 0.750000 0.4878(3) 0.0515(9) Uani 1 2 d S T P . .
O2 O 0.73631(16) 0.750000 0.8046(3) 0.0305(6) Uani 1 2 d S T P . .
O3 O 0.58148(17) 0.750000 0.9199(3) 0.0348(6) Uani 1 2 d S T P . .
O4 O 0.49571(15) 0.750000 0.6133(2) 0.0285(6) Uani 1 2 d S T P . .
O5 O 0.16272(15) 0.250000 0.5663(2) 0.0288(6) Uani 1 2 d S T P . .
H5 H 0.231910 0.250000 0.534301 0.035 Uiso 1 2 d R U P . .
O6 O 0.23002(15) 0.250000 0.8423(3) 0.0287(6) Uani 1 2 d S T P . .
H6 H 0.215583 0.250000 0.960590 0.034 Uiso 1 2 d R U P . .
O7 O 0.04985(16) 0.250000 0.7896(3) 0.0338(6) Uani 1 2 d S T P . .
H7 H 0.041727 0.250000 0.909234 0.041 Uiso 1 2 d R U 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
K1 K1 4.0799(10) 5_667 ?
K1 K1 3.5277(12) 7_565 ?
K1 K1 3.5315(12) 7_575 ?
K1 O1 2.9675(17) 5_666 ?
K1 O2 2.8679(17) 6_557 ?
K1 O3 3.1541(19) . ?
K1 O3 2.7730(17) 5_667 ?
K1 O4 2.6994(15) . ?
K1 O5 2.7751(16) 2_565 ?
K1 O6 2.7973(16) . ?
K1 O7 2.8161(17) 6_657 ?
B1 O5 1.348(4) . ?
B1 O6 1.365(4) . ?
B1 O7 1.352(4) . ?
C1 C1 0.000(8) 7_575 ?
C1 C2 1.568(4) . ?
C1 O1 1.233(3) . ?
C1 O4 1.248(4) . ?
C2 O2 1.250(4) . ?
C2 O3 1.240(3) . ?
O5 H5 0.9443 . ?
O6 H6 0.9461 . ?
O7 H7 0.9430 . ?

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 89.973(15) 7_575 5_667 ?
K1 K1 K1 90.027(15) 7_565 5_667 ?
K1 K1 K1 180.0 7_565 7_575 ?
O1 K1 K1 133.57(4) 5_666 5_667 ?
O1 K1 K1 126.47(3) 5_666 7_575 ?
O1 K1 K1 53.53(3) 5_666 7_565 ?
O1 K1 O3 132.79(6) 5_666 . ?
O2 K1 K1 128.00(3) 6_557 7_565 ?
O2 K1 K1 52.00(3) 6_557 7_575 ?
O2 K1 K1 136.29(4) 6_557 5_667 ?
O2 K1 O1 89.86(5) 6_557 5_666 ?
O2 K1 O3 107.85(4) 6_557 . ?
O3 K1 K1 129.50(3) 5_667 7_575 ?
O3 K1 K1 50.50(3) 5_667 7_565 ?
O3 K1 K1 50.52(4) 5_667 5_667 ?
O3 K1 K1 55.96(2) . 7_575 ?
O3 K1 K1 124.04(2) . 7_565 ?
O3 K1 K1 42.73(3) . 5_667 ?
O3 K1 O1 103.97(4) 5_667 5_666 ?
O3 K1 O2 135.64(6) 5_667 6_557 ?
O3 K1 O3 93.25(4) 5_667 . ?
O3 K1 O5 83.36(5) 5_667 2_565 ?
O3 K1 O6 67.68(6) 5_667 . ?
O3 K1 O7 74.22(5) 5_667 6_657 ?
O4 K1 K1 94.39(5) . 5_667 ?
O4 K1 K1 49.15(3) . 7_575 ?
O4 K1 K1 130.85(3) . 7_565 ?
O4 K1 O1 91.36(5) . 5_666 ?
O4 K1 O2 77.13(5) . 6_557 ?
O4 K1 O3 53.22(6) . . ?
O4 K1 O3 142.52(6) . 5_667 ?
O4 K1 O5 97.46(4) . 2_565 ?
O4 K1 O6 147.82(6) . . ?
O4 K1 O7 83.68(4) . 6_657 ?
O5 K1 K1 129.52(3) 2_565 7_565 ?
O5 K1 K1 69.88(4) 2_565 5_667 ?
O5 K1 K1 50.48(3) 2_565 7_575 ?
O5 K1 O1 154.35(6) 2_565 5_666 ?
O5 K1 O2 68.93(5) 2_565 6_557 ?
O5 K1 O3 69.92(5) 2_565 . ?
O5 K1 O6 97.41(5) 2_565 . ?
O5 K1 O7 142.63(6) 2_565 6_657 ?
O6 K1 K1 117.52(4) . 5_667 ?
O6 K1 K1 129.09(3) . 7_575 ?
O6 K1 K1 50.91(3) . 7_565 ?
O6 K1 O1 64.27(5) . 5_666 ?
O6 K1 O2 81.90(4) . 6_557 ?
O6 K1 O3 158.69(6) . . ?
O6 K1 O7 101.05(4) . 6_657 ?
O7 K1 K1 72.78(4) 6_657 5_667 ?
O7 K1 K1 51.22(3) 6_657 7_565 ?
O7 K1 K1 128.78(3) 6_657 7_575 ?
O7 K1 O1 62.14(6) 6_657 5_666 ?
O7 K1 O2 145.65(6) 6_657 6_557 ?
O7 K1 O3 81.73(4) 6_657 . ?
O5 B1 O6 118.9(3) . . ?
O5 B1 O7 116.4(3) . . ?
O7 B1 O6 124.7(3) . . ?
C1 C1 K1 0(10) 7_575 7_575 ?
C1 C1 C2 0(10) 7_575 . ?
C1 C1 O1 0(10) 7_575 . ?
C1 C1 O4 0(10) 7_575 . ?
C2 C1 K1 85.63(14) . 7_575 ?
O1 C1 K1 141.50(12) . 7_575 ?
O1 C1 C2 119.8(3) . . ?
O1 C1 O4 123.7(3) . . ?
O4 C1 K1 42.77(9) . 7_575 ?
O4 C1 C2 116.5(2) . . ?
C1 C2 C1 0.00(19) 7_575 . ?
O2 C2 C1 117.7(2) . 7_575 ?
O2 C2 C1 117.7(2) . . ?
O3 C2 C1 115.2(3) . 7_575 ?
O3 C2 C1 115.2(3) . . ?
O3 C2 O2 127.1(3) . . ?
K1 O1 K1 72.94(5) 5_666 3_656 ?
C1 O1 K1 123.22(13) 7_575 3_656 ?
C1 O1 K1 123.22(13) 7_575 5_666 ?
C1 O1 K1 123.22(13) . 3_656 ?
C1 O1 K1 123.22(13) . 5_666 ?
C1 O1 C1 0.0(2) 7_575 . ?
K1 O2 K1 76.01(6) 4_566 6_657 ?
C2 O2 K1 135.16(9) . 6_657 ?
C2 O2 K1 135.16(9) . 4_566 ?
K1 O3 K1 86.75(4) 5_667 . ?
K1 O3 K1 130.95(8) 5_667 7_575 ?
K1 O3 K1 79.00(6) 3_657 5_667 ?
K1 O3 K1 68.09(5) 7_575 . ?
K1 O3 K1 130.95(8) 3_657 . ?
K1 O3 K1 86.75(4) 3_657 7_575 ?
C2 O3 K1 106.70(15) . . ?
C2 O3 K1 106.70(15) . 7_575 ?
C2 O3 K1 120.95(13) . 3_657 ?
C2 O3 K1 120.95(13) . 5_667 ?
K1 O4 K1 81.71(6) 7_575 . ?
C1 O4 K1 118.93(12) 7_575 7_575 ?
C1 O4 K1 118.93(12) . . ?
C1 O4 K1 118.93(12) . 7_575 ?
C1 O4 K1 118.93(12) 7_575 . ?
C1 O4 C1 0.0(3) 7_575 . ?
K1 O5 K1 79.03(6) 8_655 2_564 ?
K1 O5 H5 93.8 2_564 . ?
K1 O5 H5 93.8 8_655 . ?
B1 O5 K1 132.51(9) . 2_564 ?
B1 O5 K1 132.51(9) . 8_655 ?
B1 O5 H5 113.9 . . ?
K1 O6 K1 78.18(6) . 7_565 ?
K1 O6 H6 104.1 7_565 . ?
K1 O6 H6 104.1 . . ?
B1 O6 K1 123.91(12) . . ?
B1 O6 K1 123.91(12) . 7_565 ?
B1 O6 H6 115.8 . . ?
K1 O7 K1 77.56(6) 4_456 6_557 ?
K1 O7 H7 101.1 4_456 . ?
K1 O7 H7 101.1 6_557 . ?
B1 O7 K1 127.43(11) . 4_456 ?
B1 O7 K1 127.43(11) . 6_557 ?
B1 O7 H7 114.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 C1 C2 C1 0(100) 7_575 . . 7_575 ?
K1 C1 C2 O2 -149.40(2) 7_575 . . . ?
K1 C1 C2 O3 30.60(2) 7_575 . . . ?
K1 C1 O1 K1 -9.3(3) 7_575 . . 3_656 ?
K1 C1 O1 K1 -99.89(14) 7_575 . . 5_666 ?
K1 C1 O1 C1 0(100) 7_575 . . 7_575 ?
K1 C1 O4 K1 -96.73(18) 7_575 . . . ?
K1 C1 O4 C1 0(52) 7_575 . . 7_575 ?
C1 C1 C2 O2 0(100) 7_575 . . . ?
C1 C1 C2 O3 0.0(4) 7_575 . . . ?
C1 C1 O1 K1 0.0(4) 7_575 . . 3_656 ?
C1 C1 O1 K1 0.0(3) 7_575 . . 5_666 ?
C1 C1 O4 K1 0(3) 7_575 . . 7_575 ?
C1 C1 O4 K1 0(3) 7_575 . . . ?
C1 C2 O2 K1 -60.84(17) 7_575 . . 6_657 ?
C1 C2 O2 K1 60.84(17) 7_575 . . 4_566 ?
C1 C2 O2 K1 -60.84(17) . . . 6_657 ?
C1 C2 O2 K1 60.84(17) . . . 4_566 ?
C1 C2 O3 K1 -132.13(11) 7_575 . . 3_657 ?
C1 C2 O3 K1 35.77(5) 7_575 . . . ?
C1 C2 O3 K1 -35.77(5) . . . 7_575 ?
C1 C2 O3 K1 -35.77(5) 7_575 . . 7_575 ?
C1 C2 O3 K1 132.13(11) . . . 5_667 ?
C1 C2 O3 K1 35.77(5) . . . . ?
C1 C2 O3 K1 -132.13(11) . . . 3_657 ?
C1 C2 O3 K1 132.13(11) 7_575 . . 5_667 ?
C2 C1 O1 K1 134.73(11) . . . 5_666 ?
C2 C1 O1 K1 -134.73(11) . . . 3_656 ?
C2 C1 O1 C1 0(39) . . . 7_575 ?
C2 C1 O4 K1 -48.37(9) . . . . ?
C2 C1 O4 K1 48.37(9) . . . 7_575 ?
C2 C1 O4 C1 0(100) . . . 7_575 ?
O1 C1 C2 C1 0(100) . . . 7_575 ?
O1 C1 C2 O2 0.000(1) . . . . ?
O1 C1 C2 O3 180.000(0) . . . . ?
O1 C1 O4 K1 131.63(9) . . . . ?
O1 C1 O4 K1 -131.63(9) . . . 7_575 ?
O1 C1 O4 C1 0(100) . . . 7_575 ?
O2 C2 O3 K1 -47.87(11) . . . 5_667 ?
O2 C2 O3 K1 144.23(5) . . . 7_575 ?
O2 C2 O3 K1 47.87(11) . . . 3_657 ?
O2 C2 O3 K1 -144.23(5) . . . . ?
O3 C2 O2 K1 119.16(17) . . . 6_657 ?
O3 C2 O2 K1 -119.16(17) . . . 4_566 ?
O4 C1 C2 C1 0(100) . . . 7_575 ?
O4 C1 C2 O2 180.000(0) . . . . ?
O4 C1 C2 O3 0.000(1) . . . . ?
O4 C1 O1 K1 45.27(11) . . . 3_656 ?
O4 C1 O1 K1 -45.27(11) . . . 5_666 ?
O4 C1 O1 C1 0(100) . . . 7_575 ?
O5 B1 O6 K1 49.45(11) . . . . ?
O5 B1 O6 K1 -49.45(11) . . . 7_565 ?
O5 B1 O7 K1 52.07(12) . . . 4_456 ?
O5 B1 O7 K1 -52.07(12) . . . 6_557 ?
O6 B1 O5 K1 120.33(15) . . . 8_655 ?
O6 B1 O5 K1 -120.33(15) . . . 2_564 ?
O6 B1 O7 K1 -127.93(12) . . . 4_456 ?
O6 B1 O7 K1 127.93(12) . . . 6_557 ?
O7 B1 O5 K1 -59.67(15) . . . 8_655 ?
O7 B1 O5 K1 59.67(15) . . . 2_564 ?
O7 B1 O6 K1 130.55(11) . . . 7_565 ?
O7 B1 O6 K1 -130.55(11) . . . . ?


_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_c66
_database_code_depnum_ccdc_archive 'CCDC 2373842'
loop_
_audit_author_name
_audit_author_address
'Xiao Wang'
;Xinjiang University
China
;
_audit_update_record             
;
2024-07-26 deposited with the CCDC.	2024-10-30 downloaded from the CCDC.
;
_audit_creation_date             2024-04-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        K(C4O4)0.5.B(OH)3
_chemical_formula_moiety         'C2 H3 B K O5'
_chemical_formula_sum            'C2 H3 B K O5'
_chemical_formula_weight         156.95
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.5081(6)
_cell_length_b                   6.8597(7)
_cell_length_c                   7.7226(6)
_cell_angle_alpha                94.604(4)
_cell_angle_beta                 109.002(4)
_cell_angle_gamma                117.725(4)
_cell_volume                     277.27(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1998
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.423
_cell_measurement_theta_min      3.492
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0747 before and 0.0566 after correction.
The Ratio of minimum to maximum transmission is 0.9258.
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    1.880
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             158
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6077
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         3.492
_diffrn_ambient_temperature      302.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.972
_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                1108
_reflns_number_total             1233
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1233
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.082
_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)+(0.0141P)²+0.1418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0668
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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
K1 K 0.24470(7) 0.26938(7) 0.02307(5) 0.03026(14) Uani 1 1 d . . . . .
O1 O 0.2854(2) 0.9600(2) 0.23537(18) 0.0301(3) Uani 1 1 d . . . . .
O4 O 0.7258(2) 0.5836(2) 0.29882(16) 0.0325(3) Uani 1 1 d . . . . .
O3 O 0.3699(2) 0.7272(2) 0.06394(17) 0.0305(3) Uani 1 1 d . . . . .
O2 O 0.5727(3) 0.8490(2) 0.39845(17) 0.0346(3) Uani 1 1 d . . . . .
O5 O 1.0230(2) 0.7122(2) 0.75793(16) 0.0345(3) Uani 1 1 d . . . . .
C1 C 0.8764(3) 0.5381(3) 0.4100(2) 0.0230(3) Uani 1 1 d . . . . .
C2 C 1.0097(3) 0.5964(3) 0.6162(2) 0.0237(3) Uani 1 1 d . . . . .
B1 B 0.4104(4) 0.8465(3) 0.2328(3) 0.0243(4) Uani 1 1 d . . . . .
H3 H 0.259(4) 0.727(4) -0.033(4) 0.052(7) Uiso 1 1 d . . . . .
H1 H 0.318(4) 1.017(4) 0.334(4) 0.042(7) Uiso 1 1 d . . . . .
H2 H 0.626(5) 0.776(4) 0.375(4) 0.050(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
K1 K1 3.5142(8) 2_665 ?
K1 K1 3.4680(8) 2 ?
K1 O1 2.8850(13) 2_565 ?
K1 O1 2.8395(13) 1_545 ?
K1 O4 2.7869(13) 2_665 ?
K1 O4 2.7616(13) . ?
K1 O3 2.7908(13) 2_665 ?
K1 O3 2.8138(14) . ?
K1 O5 2.8286(13) 2_666 ?
O1 B1 1.366(2) . ?
O1 H1 0.74(3) . ?
O4 C1 1.2549(19) . ?
O3 B1 1.358(2) . ?
O3 H3 0.85(2) . ?
O2 B1 1.361(2) . ?
O2 H2 0.77(3) . ?
O5 C2 1.253(2) . ?
C1 C2 1.457(2) . ?
C1 C2 1.465(2) 2_766 ?

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 164.56(3) 2 2_665 ?
O1 K1 K1 125.17(3) 1_545 2_665 ?
O1 K1 K1 53.31(3) 1_545 2 ?
O1 K1 K1 126.28(3) 2_565 2_665 ?
O1 K1 K1 52.12(3) 2_565 2 ?
O1 K1 O1 105.43(3) 1_545 2_565 ?
O4 K1 K1 135.70(3) . 2 ?
O4 K1 K1 50.38(3) 2_665 2_665 ?
O4 K1 K1 120.41(3) 2_665 2 ?
O4 K1 K1 51.02(3) . 2_665 ?
O4 K1 O1 78.14(4) 2_665 2_565 ?
O4 K1 O1 145.80(4) 2_665 1_545 ?
O4 K1 O1 84.17(4) . 1_545 ?
O4 K1 O1 163.82(4) . 2_565 ?
O4 K1 O4 101.40(3) . 2_665 ?
O4 K1 O3 66.29(4) 2_665 2_665 ?
O4 K1 O3 66.32(4) . . ?
O4 K1 O3 66.57(4) 2_665 . ?
O4 K1 O3 67.23(4) . 2_665 ?
O4 K1 O5 131.58(4) 2_665 2_666 ?
O4 K1 O5 96.24(4) . 2_666 ?
O3 K1 K1 141.66(3) . 2 ?
O3 K1 K1 50.88(3) . 2_665 ?
O3 K1 K1 115.02(3) 2_665 2 ?
O3 K1 K1 51.46(3) 2_665 2_665 ?
O3 K1 O1 125.56(4) 2_665 2_565 ?
O3 K1 O1 99.34(4) . 2_565 ?
O3 K1 O1 142.47(4) . 1_545 ?
O3 K1 O1 85.74(4) 2_665 1_545 ?
O3 K1 O3 102.34(3) 2_665 . ?
O3 K1 O5 159.43(4) 2_665 2_666 ?
O3 K1 O5 80.53(4) . 2_666 ?
O5 K1 K1 67.66(3) 2_666 2 ?
O5 K1 K1 127.72(3) 2_666 2_665 ?
O5 K1 O1 73.15(4) 2_666 2_565 ?
O5 K1 O1 80.23(4) 2_666 1_545 ?
K1 O1 K1 74.57(3) 1_565 2_565 ?
K1 O1 H1 115.9(18) 2_565 . ?
K1 O1 H1 104.8(18) 1_565 . ?
B1 O1 K1 128.25(11) . 1_565 ?
B1 O1 K1 117.46(11) . 2_565 ?
B1 O1 H1 111.5(18) . . ?
K1 O4 K1 78.60(3) . 2_665 ?
C1 O4 K1 126.21(11) . . ?
C1 O4 K1 126.62(11) . 2_665 ?
K1 O3 K1 77.66(3) 2_665 . ?
K1 O3 H3 106.7(16) . . ?
K1 O3 H3 111.0(16) 2_665 . ?
B1 O3 K1 124.00(11) . 2_665 ?
B1 O3 K1 117.75(11) . . ?
B1 O3 H3 113.8(16) . . ?
B1 O2 H2 109.1(19) . . ?
C2 O5 K1 144.69(12) . 2_666 ?
O4 C1 C2 134.31(15) . 2_766 ?
O4 C1 C2 135.23(15) . . ?
C2 C1 C2 90.46(12) . 2_766 ?
O5 C2 C1 134.72(15) . 2_766 ?
O5 C2 C1 135.74(15) . . ?
C1 C2 C1 89.53(12) . 2_766 ?
O3 B1 O1 119.88(15) . . ?
O3 B1 O2 119.60(15) . . ?
O2 B1 O1 120.51(15) . . ?

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 B1 O3 41.4(2) 2_565 . . . ?
K1 O1 B1 O3 -50.2(2) 1_565 . . . ?
K1 O1 B1 O2 130.80(15) 1_565 . . . ?
K1 O1 B1 O2 -137.61(14) 2_565 . . . ?
K1 O4 C1 C2 56.7(3) . . . 2_766 ?
K1 O4 C1 C2 132.76(17) 2_665 . . . ?
K1 O4 C1 C2 -47.1(3) 2_665 . . 2_766 ?
K1 O4 C1 C2 -123.43(19) . . . . ?
K1 O3 B1 O1 -128.70(14) . . . . ?
K1 O3 B1 O1 137.66(13) 2_665 . . . ?
K1 O3 B1 O2 -43.3(2) 2_665 . . . ?
K1 O3 B1 O2 50.3(2) . . . . ?
K1 O5 C2 C1 70.7(3) 2_666 . . . ?
K1 O5 C2 C1 -109.2(2) 2_666 . . 2_766 ?
O4 C1 C2 O5 0.2(4) . . . . ?
O4 C1 C2 C1 -179.9(3) . . . 2_766 ?
C2 C1 C2 O5 -179.9(3) 2_766 . . . ?
C2 C1 C2 C1 0.001(0) 2_766 . . 2_766 ?

_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_d1
_database_code_depnum_ccdc_archive 'CCDC 2373843'
loop_
_audit_author_name
_audit_author_address
'Xiao Wang'
;Xinjiang University
China
;
_audit_update_record             
;
2024-07-26 deposited with the CCDC.	2024-10-30 downloaded from the CCDC.
;
_audit_creation_date             2024-03-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Cs4(HC2O4)2(C2O4).[B(OH)3]2
_chemical_formula_moiety         '0.5(C12 H16 B4 Cs8 O36)'
_chemical_formula_sum            'C6 H8 B2 Cs4 O18'
_chemical_formula_weight         921.38
_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           55
_space_group_name_H-M_alt        'P b a m'
_space_group_name_Hall           '-P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.2578(15)
_cell_length_b                   24.484(3)
_cell_length_c                   3.9326(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1084.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1644
_cell_measurement_temperature    152.0
_cell_measurement_theta_max      22.38
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.751
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6018
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0743 before and 0.0619 after correction.
The Ratio of minimum to maximum transmission is 0.8071.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.823
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            7888
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         1.663
_diffrn_ambient_temperature      302.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1021
_reflns_number_total             1420
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       0.0010(2)
_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   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.046
_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)+(0.0242P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0725
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Riding coordinates:
 O1(H1), O2(H2), O2(O3), O2(H3), O6(H6)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs2 Cs 0.14544(4) 0.05882(2) 1.000000 0.03525(18) Uani 1 2 d S T P . .
Cs1 Cs 0.61371(5) 0.17885(2) 0.000000 0.0430(2) Uani 1 2 d S T P . .
O1 O 0.3987(4) 0.2151(2) 0.500000 0.0381(15) Uani 1 2 d S T P . .
H1 H 0.390270 0.253659 0.500000 0.046 Uiso 1 2 d R U P . .
O2 O 0.1883(3) 0.21692(14) 0.500000 0.0406(15) Uani 1 2 d S T P . .
H2 H 0.111411 0.201165 0.500000 0.049 Uiso 1 2 d R U P . .
O3 O 0.2894(3) 0.13311(14) 0.500000 0.0459(18) Uani 1 2 d R T P . .
H3 H 0.371931 0.125805 0.500000 0.055 Uiso 1 2 d R U P . .
O8 O 0.3458(4) 0.0078(2) 1.500000 0.0458(17) Uani 1 2 d S T P . .
O4 O 0.0154(4) 0.14135(19) 0.500000 0.0492(18) Uani 1 2 d S T P . .
O5 O -0.1588(5) 0.18094(19) 0.500000 0.065(2) Uani 1 2 d S T P . .
O7 O -0.0956(5) 0.0433(2) 0.500000 0.057(2) Uani 1 2 d S T P . .
O6 O -0.2669(4) 0.0869(2) 0.500000 0.057(2) Uani 1 2 d S T P . .
H6 H -0.304455 0.052166 0.500000 0.068 Uiso 1 2 d R U P . .
O9 O 0.4859(5) 0.0711(2) 1.500000 0.066(2) Uani 1 2 d S T P . .
C1 C -0.0929(6) 0.1417(3) 0.500000 0.0296(18) Uani 1 2 d S T P . .
C3 C 0.4526(6) 0.0223(3) 1.500000 0.036(2) Uani 1 2 d S T P . .
C2 C -0.1526(6) 0.0848(3) 0.500000 0.0308(18) Uani 1 2 d S T P . .
B1 B 0.2938(8) 0.1890(3) 0.500000 0.031(2) Uani 1 2 d S T 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
Cs2 O3 3.131(3) 1_556 ?
Cs2 O3 3.131(3) . ?
Cs2 O8 3.242(4) . ?
Cs2 O8 3.242(4) 1_554 ?
Cs2 O4 3.177(4) . ?
Cs2 O4 3.177(4) 1_556 ?
Cs2 O7 3.372(4) . ?
Cs2 O7 3.230(4) 5_556 ?
Cs2 O7 3.230(4) 5_557 ?
Cs2 O7 3.372(4) 1_556 ?
Cs2 C1 3.897(6) . ?
Cs2 C1 3.897(6) 1_556 ?
Cs1 Cs1 3.9326(6) 1_556 ?
Cs1 Cs1 3.9326(6) 1_554 ?
Cs1 O1 3.243(4) 1_554 ?
Cs1 O1 3.243(4) . ?
Cs1 O2 3.329(3) 7_665 ?
Cs1 O2 3.329(3) 7_664 ?
Cs1 O5 3.229(4) 1_655 ?
Cs1 O5 3.229(4) 1_654 ?
Cs1 O6 3.277(4) 1_655 ?
Cs1 O6 3.277(4) 1_654 ?
Cs1 O9 3.590(4) 1_553 ?
Cs1 O9 3.590(4) 1_554 ?
O1 H1 0.9481 . ?
O1 B1 1.343(9) . ?
O2 H2 0.9476 . ?
O2 B1 1.371(9) . ?
O3 H3 0.9465 . ?
O3 B1 1.368(8) . ?
O8 C3 1.254(8) . ?
O4 C1 1.220(8) . ?
O5 C1 1.213(8) . ?
O7 C2 1.202(9) . ?
O6 H6 0.9501 . ?
O6 C2 1.289(8) . ?
O9 C3 1.254(8) . ?
C1 C2 1.547(10) . ?
C3 C3 1.524(13) 5_658 ?

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
O3 Cs2 O3 77.82(8) 1_556 . ?
O3 Cs2 O8 58.86(10) 1_556 . ?
O3 Cs2 O8 104.16(9) . . ?
O3 Cs2 O8 58.86(10) . 1_554 ?
O3 Cs2 O8 104.16(9) 1_556 1_554 ?
O3 Cs2 O4 58.68(10) 1_556 1_556 ?
O3 Cs2 O4 104.93(9) 1_556 . ?
O3 Cs2 O4 104.93(9) . 1_556 ?
O3 Cs2 O4 58.68(10) . . ?
O3 Cs2 O7 157.24(11) 1_556 5_556 ?
O3 Cs2 O7 148.02(10) . 1_556 ?
O3 Cs2 O7 157.24(11) . 5_557 ?
O3 Cs2 O7 96.65(8) . . ?
O3 Cs2 O7 99.05(7) 1_556 5_557 ?
O3 Cs2 O7 99.05(7) . 5_556 ?
O3 Cs2 O7 148.02(10) 1_556 . ?
O3 Cs2 O7 96.65(8) 1_556 1_556 ?
O3 Cs2 C1 111.76(11) . 1_556 ?
O3 Cs2 C1 74.74(11) 1_556 1_556 ?
O3 Cs2 C1 74.74(11) . . ?
O3 Cs2 C1 111.76(11) 1_556 . ?
O8 Cs2 O8 74.66(10) 1_554 . ?
O8 Cs2 O7 99.36(9) . 1_556 ?
O8 Cs2 O7 150.43(12) . . ?
O8 Cs2 O7 150.43(12) 1_554 1_556 ?
O8 Cs2 O7 99.35(9) 1_554 . ?
O8 Cs2 C1 170.26(11) 1_554 1_556 ?
O8 Cs2 C1 111.94(7) 1_554 . ?
O8 Cs2 C1 170.26(11) . . ?
O8 Cs2 C1 111.94(7) . 1_556 ?
O4 Cs2 O8 160.20(12) 1_556 1_554 ?
O4 Cs2 O8 100.96(8) . 1_554 ?
O4 Cs2 O8 100.96(8) 1_556 . ?
O4 Cs2 O8 160.20(12) . . ?
O4 Cs2 O4 76.48(11) 1_556 . ?
O4 Cs2 O7 92.03(10) 1_556 5_557 ?
O4 Cs2 O7 93.55(10) . 1_556 ?
O4 Cs2 O7 92.03(10) . 5_556 ?
O4 Cs2 O7 48.72(12) . . ?
O4 Cs2 O7 142.10(13) 1_556 5_556 ?
O4 Cs2 O7 48.72(12) 1_556 1_556 ?
O4 Cs2 O7 142.10(13) . 5_557 ?
O4 Cs2 O7 93.56(10) 1_556 . ?
O4 Cs2 C1 70.35(8) 1_556 . ?
O4 Cs2 C1 70.35(8) . 1_556 ?
O4 Cs2 C1 16.08(12) 1_556 1_556 ?
O4 Cs2 C1 16.08(12) . . ?
O7 Cs2 O8 101.07(11) 5_557 1_554 ?
O7 Cs2 O8 101.07(11) 5_556 . ?
O7 Cs2 O8 56.88(12) 5_556 1_554 ?
O7 Cs2 O8 56.88(12) 5_557 . ?
O7 Cs2 O7 54.39(16) 5_556 . ?
O7 Cs2 O7 71.34(11) 1_556 . ?
O7 Cs2 O7 97.34(8) 5_557 . ?
O7 Cs2 O7 97.34(8) 5_556 1_556 ?
O7 Cs2 O7 54.39(16) 5_557 1_556 ?
O7 Cs2 O7 75.01(11) 5_556 5_557 ?
O7 Cs2 C1 88.64(12) 5_557 1_556 ?
O7 Cs2 C1 78.40(10) 1_556 . ?
O7 Cs2 C1 126.20(14) 5_557 . ?
O7 Cs2 C1 37.87(13) 1_556 1_556 ?
O7 Cs2 C1 88.64(12) 5_556 . ?
O7 Cs2 C1 37.88(13) . . ?
O7 Cs2 C1 126.20(14) 5_556 1_556 ?
O7 Cs2 C1 78.40(10) . 1_556 ?
C1 Cs2 C1 60.60(10) . 1_556 ?
Cs1 Cs1 Cs1 180.0 1_554 1_556 ?
O1 Cs1 Cs1 52.67(5) . 1_556 ?
O1 Cs1 Cs1 127.33(5) . 1_554 ?
O1 Cs1 Cs1 52.67(5) 1_554 1_554 ?
O1 Cs1 Cs1 127.33(5) 1_554 1_556 ?
O1 Cs1 O1 74.66(10) . 1_554 ?
O1 Cs1 O2 67.67(9) 1_554 7_664 ?
O1 Cs1 O2 109.66(9) . 7_664 ?
O1 Cs1 O2 109.66(9) 1_554 7_665 ?
O1 Cs1 O2 67.67(9) . 7_665 ?
O1 Cs1 O6 149.11(12) 1_554 1_655 ?
O1 Cs1 O6 97.49(9) 1_554 1_654 ?
O1 Cs1 O6 97.49(9) . 1_655 ?
O1 Cs1 O6 149.11(12) . 1_654 ?
O1 Cs1 O9 103.54(10) . 1_553 ?
O1 Cs1 O9 103.54(10) 1_554 1_554 ?
O1 Cs1 O9 64.53(11) 1_554 1_553 ?
O1 Cs1 O9 64.52(11) . 1_554 ?
O2 Cs1 Cs1 126.20(4) 7_664 1_556 ?
O2 Cs1 Cs1 126.20(4) 7_665 1_554 ?
O2 Cs1 Cs1 53.80(3) 7_665 1_556 ?
O2 Cs1 Cs1 53.80(4) 7_664 1_554 ?
O2 Cs1 O2 72.40(7) 7_665 7_664 ?
O2 Cs1 O9 170.93(10) 7_664 1_554 ?
O2 Cs1 O9 109.91(6) 7_665 1_554 ?
O2 Cs1 O9 170.93(10) 7_665 1_553 ?
O2 Cs1 O9 109.91(6) 7_664 1_553 ?
O5 Cs1 Cs1 127.51(6) 1_655 1_554 ?
O5 Cs1 Cs1 52.49(6) 1_654 1_554 ?
O5 Cs1 Cs1 52.49(6) 1_655 1_556 ?
O5 Cs1 Cs1 127.51(6) 1_654 1_556 ?
O5 Cs1 O1 102.61(8) 1_655 . ?
O5 Cs1 O1 102.61(8) 1_654 1_554 ?
O5 Cs1 O1 163.12(12) 1_655 1_554 ?
O5 Cs1 O1 163.12(12) 1_654 . ?
O5 Cs1 O2 98.48(9) 1_655 7_664 ?
O5 Cs1 O2 55.12(10) 1_654 7_664 ?
O5 Cs1 O2 98.48(9) 1_654 7_665 ?
O5 Cs1 O2 55.12(10) 1_655 7_665 ?
O5 Cs1 O5 75.03(12) 1_655 1_654 ?
O5 Cs1 O6 47.18(11) 1_654 1_654 ?
O5 Cs1 O6 92.93(10) 1_654 1_655 ?
O5 Cs1 O6 92.93(10) 1_655 1_654 ?
O5 Cs1 O6 47.18(11) 1_655 1_655 ?
O5 Cs1 O9 131.53(11) 1_655 1_553 ?
O5 Cs1 O9 89.77(10) 1_654 1_553 ?
O5 Cs1 O9 131.53(11) 1_654 1_554 ?
O5 Cs1 O9 89.77(10) 1_655 1_554 ?
O6 Cs1 Cs1 53.12(5) 1_654 1_554 ?
O6 Cs1 Cs1 126.88(5) 1_655 1_554 ?
O6 Cs1 Cs1 126.88(5) 1_654 1_556 ?
O6 Cs1 Cs1 53.12(5) 1_655 1_556 ?
O6 Cs1 O2 93.94(8) 1_655 7_665 ?
O6 Cs1 O2 141.03(10) 1_654 7_665 ?
O6 Cs1 O2 93.94(8) 1_654 7_664 ?
O6 Cs1 O2 141.03(10) 1_655 7_664 ?
O6 Cs1 O6 73.75(11) 1_654 1_655 ?
O6 Cs1 O9 48.03(11) 1_655 1_554 ?
O6 Cs1 O9 48.03(11) 1_654 1_553 ?
O6 Cs1 O9 89.34(10) 1_654 1_554 ?
O6 Cs1 O9 89.34(10) 1_655 1_553 ?
O9 Cs1 Cs1 56.79(5) 1_553 1_554 ?
O9 Cs1 Cs1 56.79(5) 1_554 1_556 ?
O9 Cs1 Cs1 123.21(5) 1_553 1_556 ?
O9 Cs1 Cs1 123.21(5) 1_554 1_554 ?
O9 Cs1 O9 66.41(9) 1_553 1_554 ?
Cs1 O1 Cs1 74.66(10) 1_556 . ?
Cs1 O1 H1 110.3 . . ?
Cs1 O1 H1 110.3 1_556 . ?
B1 O1 Cs1 121.7(3) . . ?
B1 O1 Cs1 121.7(3) . 1_556 ?
B1 O1 H1 112.7 . . ?
Cs1 O2 Cs1 72.40(7) 7_566 7_565 ?
Cs1 O2 H2 94.7 7_566 . ?
Cs1 O2 H2 94.7 7_565 . ?
B1 O2 Cs1 127.0(3) . 7_565 ?
B1 O2 Cs1 127.0(3) . 7_566 ?
B1 O2 H2 126.0 . . ?
Cs2 O3 Cs2 77.82(8) 1_554 . ?
Cs2 O3 H3 113.5 . . ?
Cs2 O3 H3 113.5 1_554 . ?
B1 O3 Cs2 126.8(2) . . ?
B1 O3 Cs2 126.8(2) . 1_554 ?
B1 O3 H3 98.8 . . ?
Cs2 O8 Cs2 74.66(10) . 1_556 ?
C3 O8 Cs2 124.0(3) . 1_556 ?
C3 O8 Cs2 124.0(3) . . ?
Cs2 O4 Cs2 76.48(11) 1_554 . ?
C1 O4 Cs2 117.8(3) . 1_554 ?
C1 O4 Cs2 117.8(3) . . ?
Cs1 O5 Cs1 75.03(12) 1_455 1_456 ?
C1 O5 Cs1 118.2(3) . 1_455 ?
C1 O5 Cs1 118.2(3) . 1_456 ?
Cs2 O7 Cs2 71.33(11) . 1_554 ?
Cs2 O7 Cs2 75.01(11) 5_556 5_557 ?
Cs2 O7 Cs2 125.61(16) 5_556 . ?
Cs2 O7 Cs2 82.66(8) 5_556 1_554 ?
Cs2 O7 Cs2 125.61(16) 5_557 1_554 ?
Cs2 O7 Cs2 82.66(8) 5_557 . ?
C2 O7 Cs2 109.5(4) . 1_554 ?
C2 O7 Cs2 109.5(4) . . ?
C2 O7 Cs2 124.2(3) . 5_557 ?
C2 O7 Cs2 124.2(3) . 5_556 ?
Cs1 O6 Cs1 73.75(11) 1_456 1_455 ?
Cs1 O6 H6 115.7 1_456 . ?
Cs1 O6 H6 115.7 1_455 . ?
C2 O6 Cs1 115.9(3) . 1_456 ?
C2 O6 Cs1 115.9(3) . 1_455 ?
C2 O6 H6 114.1 . . ?
Cs1 O9 Cs1 66.41(9) 1_557 1_556 ?
C3 O9 Cs1 145.14(13) . 1_557 ?
C3 O9 Cs1 145.14(13) . 1_556 ?
Cs2 C1 Cs2 60.60(10) 1_554 . ?
O4 C1 Cs2 46.2(3) . 1_554 ?
O4 C1 Cs2 46.2(3) . . ?
O4 C1 C2 115.3(6) . . ?
O5 C1 Cs2 146.4(2) . . ?
O5 C1 Cs2 146.4(2) . 1_554 ?
O5 C1 O4 128.1(7) . . ?
O5 C1 C2 116.6(6) . . ?
C2 C1 Cs2 80.2(3) . . ?
C2 C1 Cs2 80.2(3) . 1_554 ?
O8 C3 O9 123.7(6) . . ?
O8 C3 C3 118.0(8) . 5_658 ?
O9 C3 C3 118.3(8) . 5_658 ?
O7 C2 O6 124.6(7) . . ?
O7 C2 C1 122.0(7) . . ?
O6 C2 C1 113.4(6) . . ?
O1 B1 O2 121.6(6) . . ?
O1 B1 O3 120.6(6) . . ?
O3 B1 O2 117.8(6) . . ?

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
Cs2 O3 B1 O1 -128.3(2) 1_554 . . . ?
Cs2 O3 B1 O1 128.3(2) . . . . ?
Cs2 O3 B1 O2 -51.7(2) . . . . ?
Cs2 O3 B1 O2 51.7(2) 1_554 . . . ?
Cs2 O8 C3 O9 47.0(2) . . . . ?
Cs2 O8 C3 O9 -47.0(2) 1_556 . . . ?
Cs2 O8 C3 C3 -133.0(2) . . . 5_658 ?
Cs2 O8 C3 C3 133.0(2) 1_556 . . 5_658 ?
Cs2 O4 C1 Cs2 88.8(4) 1_554 . . . ?
Cs2 O4 C1 Cs2 -88.8(4) . . . 1_554 ?
Cs2 O4 C1 O5 135.6(2) . . . . ?
Cs2 O4 C1 O5 -135.6(2) 1_554 . . . ?
Cs2 O4 C1 C2 -44.4(2) . . . . ?
Cs2 O4 C1 C2 44.4(2) 1_554 . . . ?
Cs2 O7 C2 O6 -47.4(3) 5_557 . . . ?
Cs2 O7 C2 O6 -141.79(14) . . . . ?
Cs2 O7 C2 O6 141.79(14) 1_554 . . . ?
Cs2 O7 C2 O6 47.4(3) 5_556 . . . ?
Cs2 O7 C2 C1 38.21(14) . . . . ?
Cs2 O7 C2 C1 -38.21(14) 1_554 . . . ?
Cs2 O7 C2 C1 -132.6(3) 5_556 . . . ?
Cs2 O7 C2 C1 132.6(3) 5_557 . . . ?
Cs2 C1 C2 O7 30.80(4) 1_554 . . . ?
Cs2 C1 C2 O7 -30.80(4) . . . . ?
Cs2 C1 C2 O6 -149.20(4) 1_554 . . . ?
Cs2 C1 C2 O6 149.20(4) . . . . ?
Cs1 O1 B1 O2 134.5(2) 1_556 . . . ?
Cs1 O1 B1 O2 -134.5(2) . . . . ?
Cs1 O1 B1 O3 45.5(2) . . . . ?
Cs1 O1 B1 O3 -45.5(2) 1_556 . . . ?
Cs1 O2 B1 O1 47.7(2) 7_565 . . . ?
Cs1 O2 B1 O1 -47.7(2) 7_566 . . . ?
Cs1 O2 B1 O3 132.3(2) 7_566 . . . ?
Cs1 O2 B1 O3 -132.3(2) 7_565 . . . ?
Cs1 O5 C1 Cs2 70.5(9) 1_455 . . 1_554 ?
Cs1 O5 C1 Cs2 -70.5(9) 1_456 . . . ?
Cs1 O5 C1 Cs2 157.9(5) 1_456 . . 1_554 ?
Cs1 O5 C1 Cs2 -157.9(5) 1_455 . . . ?
Cs1 O5 C1 O4 -136.3(2) 1_456 . . . ?
Cs1 O5 C1 O4 136.3(2) 1_455 . . . ?
Cs1 O5 C1 C2 43.7(2) 1_456 . . . ?
Cs1 O5 C1 C2 -43.7(2) 1_455 . . . ?
Cs1 O6 C2 O7 138.14(18) 1_456 . . . ?
Cs1 O6 C2 O7 -138.14(18) 1_455 . . . ?
Cs1 O6 C2 C1 41.86(18) 1_455 . . . ?
Cs1 O6 C2 C1 -41.86(18) 1_456 . . . ?
Cs1 O9 C3 O8 -106.6(6) 1_556 . . . ?
Cs1 O9 C3 O8 106.6(6) 1_557 . . . ?
Cs1 O9 C3 C3 73.4(6) 1_556 . . 5_658 ?
Cs1 O9 C3 C3 -73.4(6) 1_557 . . 5_658 ?
O4 C1 C2 O7 0.0 . . . . ?
O4 C1 C2 O6 180.0 . . . . ?
O5 C1 C2 O7 180.0 . . . . ?
O5 C1 C2 O6 0.0 . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
