# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 2190862'
loop_
_audit_author_name
_audit_author_address
'Zilong Chen'
;Xinjiang Technical Institute of Physics and Chemistry
China
;
_audit_update_record             
;
2022-07-17 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_audit_creation_date             2022-02-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'B6 F2 K2 O9'
_chemical_formula_sum            'B6 F2 K2 O9'
_chemical_formula_weight         325.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 'x, -y-1/2, z-1/2'
8 '-x-1/2, y-1/2, z'

_cell_length_a                   11.7129(10)
_cell_length_b                   10.3030(7)
_cell_length_c                   15.4140(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1860.1(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1900
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      26.69
_cell_measurement_theta_min      3.48
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.7278
_exptl_absorpt_correction_T_min  0.6857
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0809 before and 0.0698 after correction.
The Ratio of minimum to maximum transmission is 0.9422.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.321
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.085
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15107
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.64
_diffrn_ambient_temperature      300.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                1575
_reflns_number_total             2134
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2134
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0200P)²+2.3377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0891
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K2 K 0.57191(6) 0.63228(6) 0.35319(4) 0.03123(18) Uani 1 1 d . . .
K1 K 0.43189(6) 0.26095(6) 0.40966(5) 0.03389(19) Uani 1 1 d . . .
F2 F 0.59107(14) 0.42909(18) 0.45136(11) 0.0335(4) Uani 1 1 d . . .
O1 O 0.77888(15) 0.35455(16) 0.47319(11) 0.0190(4) Uani 1 1 d . . .
O2 O 0.94628(16) 0.38544(17) 0.39518(12) 0.0222(4) Uani 1 1 d . . .
O9 O 0.88039(16) 1.00781(18) 0.11923(13) 0.0232(4) Uani 1 1 d . . .
O6 O 0.94043(16) 0.85642(17) 0.23136(12) 0.0228(4) Uani 1 1 d . . .
O4 O 0.96188(16) 0.56196(17) 0.29231(13) 0.0230(4) Uani 1 1 d . . .
O7 O 0.74670(17) 0.86393(18) 0.18375(13) 0.0269(4) Uani 1 1 d . . .
O3 O 0.79316(16) 0.53371(18) 0.37607(13) 0.0252(4) Uani 1 1 d . . .
F1 F 0.62798(18) 0.28808(18) 0.55798(14) 0.0461(5) Uani 1 1 d . . .
O5 O 0.80014(16) 0.70239(18) 0.27862(13) 0.0258(5) Uani 1 1 d . . .
O8 O 0.68482(17) 0.9986(2) 0.07347(14) 0.0309(5) Uani 1 1 d . . .
B2 B 0.8401(3) 0.4246(3) 0.41616(19) 0.0182(6) Uani 1 1 d . . .
B1 B 0.6747(3) 0.3941(3) 0.5143(2) 0.0195(6) Uani 1 1 d . . .
B4 B 0.8558(3) 0.5985(3) 0.3147(2) 0.0196(6) Uani 1 1 d . . .
B5 B 0.8332(3) 0.8086(3) 0.2305(2) 0.0206(6) Uani 1 1 d . . .
B3 B 1.0222(3) 0.4512(3) 0.3352(2) 0.0199(6) Uani 1 1 d . . .
B6 B 0.7733(3) 0.9609(3) 0.1232(2) 0.0228(6) 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
K2 F2 2.5928(19) . ?
K2 O1 3.4234(19) 8_765 ?
K2 O2 2.6957(19) 8_765 ?
K2 O6 3.410(2) 8_755 ?
K2 O6 3.066(2) 6_556 ?
K2 O4 2.686(2) 6_556 ?
K2 O3 2.806(2) . ?
K2 F1 2.834(2) 5_666 ?
K2 O5 2.998(2) . ?
K2 B2 3.328(3) 8_765 ?
K2 B3 3.501(3) 6_556 ?
K2 B3 3.477(3) 8_765 ?
K1 F2 2.6249(19) . ?
K1 O1 2.8087(19) 4_456 ?
K1 O2 3.369(2) 4_456 ?
K1 O9 2.7138(19) 6_546 ?
K1 O6 3.280(2) 8_755 ?
K1 O4 3.004(2) 8_755 ?
K1 O7 2.752(2) 3_645 ?
K1 F1 3.253(2) . ?
K1 O8 2.816(2) 3_645 ?
K1 B4 3.336(3) 8_755 ?
K1 B3 3.433(3) 8_755 ?
K1 B6 3.206(3) 3_645 ?
F2 B1 1.426(3) . ?
O1 K2 3.4235(19) 8_755 ?
O1 K1 2.8087(19) 4_556 ?
O1 B2 1.344(3) . ?
O1 B1 1.434(3) . ?
O2 K2 2.6958(19) 8_755 ?
O2 K1 3.369(2) 4_556 ?
O2 B2 1.347(3) . ?
O2 B3 1.450(4) . ?
O9 K1 2.7137(19) 6_666 ?
O9 B3 1.461(4) 3_755 ?
O9 B6 1.346(4) . ?
O6 K2 3.410(2) 8_765 ?
O6 K2 3.066(2) 6_656 ?
O6 K1 3.280(2) 8_765 ?
O6 B5 1.349(4) . ?
O6 B3 1.483(3) 3_755 ?
O4 K2 2.686(2) 6_656 ?
O4 K1 3.004(2) 8_765 ?
O4 B4 1.343(4) . ?
O4 B3 1.496(3) . ?
O7 K1 2.752(2) 3_655 ?
O7 B5 1.368(4) . ?
O7 B6 1.402(3) . ?
O3 B2 1.396(3) . ?
O3 B4 1.371(3) . ?
F1 K2 2.834(2) 5_666 ?
F1 B1 1.395(3) . ?
O5 B4 1.371(3) . ?
O5 B5 1.377(3) . ?
O8 K1 2.816(2) 3_655 ?
O8 B1 1.438(3) 7_575 ?
O8 B6 1.347(4) . ?
B2 K2 3.328(3) 8_755 ?
B2 K1 3.467(3) 4_556 ?
B1 K2 3.548(3) 5_666 ?
B1 O8 1.438(3) 7_576 ?
B4 K1 3.336(3) 8_765 ?
B5 K2 3.575(3) 6_656 ?
B3 K2 3.477(3) 8_755 ?
B3 K2 3.501(3) 6_656 ?
B3 K1 3.433(3) 8_765 ?
B3 O9 1.461(4) 3_745 ?
B3 O6 1.483(3) 3_745 ?
B6 K1 3.206(3) 3_655 ?

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
F2 K2 O1 100.40(5) . 8_765 ?
F2 K2 O2 130.39(6) . 8_765 ?
F2 K2 O6 154.10(6) . 6_556 ?
F2 K2 O6 69.64(5) . 8_755 ?
F2 K2 O4 108.12(6) . 6_556 ?
F2 K2 O3 63.54(5) . . ?
F2 K2 F1 91.34(6) . 5_666 ?
F2 K2 O5 109.94(6) . . ?
F2 K2 B2 122.26(7) . 8_765 ?
F2 K2 B3 93.92(6) . 6_556 ?
F2 K2 B3 146.83(7) . 8_765 ?
O1 K2 B3 64.70(6) 8_765 8_765 ?
O1 K2 B3 152.83(6) 8_765 6_556 ?
O2 K2 O1 42.56(5) 8_765 8_765 ?
O2 K2 O6 159.29(6) 8_765 8_755 ?
O2 K2 O6 48.22(5) 8_765 6_556 ?
O2 K2 O3 113.14(6) 8_765 . ?
O2 K2 F1 62.52(6) 8_765 5_666 ?
O2 K2 O5 85.95(6) 8_765 . ?
O2 K2 B2 22.90(6) 8_765 8_765 ?
O2 K2 B3 23.02(6) 8_765 8_765 ?
O2 K2 B3 134.55(7) 8_765 6_556 ?
O6 K2 O1 151.26(5) 8_755 8_765 ?
O6 K2 O1 88.99(5) 6_556 8_765 ?
O6 K2 O6 111.86(2) 6_556 8_755 ?
O6 K2 B2 66.30(6) 6_556 8_765 ?
O6 K2 B3 25.21(6) 6_556 8_765 ?
O6 K2 B3 24.74(6) 8_755 6_556 ?
O6 K2 B3 136.93(6) 8_755 8_765 ?
O6 K2 B3 88.00(6) 6_556 6_556 ?
O4 K2 O1 151.22(5) 6_556 8_765 ?
O4 K2 O2 115.06(6) 6_556 8_765 ?
O4 K2 O6 45.17(5) 6_556 8_755 ?
O4 K2 O6 66.88(5) 6_556 6_556 ?
O4 K2 O3 116.77(6) 6_556 . ?
O4 K2 F1 94.89(6) 6_556 5_666 ?
O4 K2 O5 99.94(6) 6_556 . ?
O4 K2 B2 129.51(7) 6_556 8_765 ?
O4 K2 B3 23.61(6) 6_556 6_556 ?
O4 K2 B3 92.09(7) 6_556 8_765 ?
O3 K2 O1 72.70(5) . 8_765 ?
O3 K2 O6 78.85(5) . 8_755 ?
O3 K2 O6 142.18(6) . 6_556 ?
O3 K2 F1 143.83(7) . 5_666 ?
O3 K2 O5 46.52(5) . . ?
O3 K2 B2 90.28(7) . 8_765 ?
O3 K2 B3 130.15(7) . 8_765 ?
O3 K2 B3 93.74(7) . 6_556 ?
F1 K2 O1 88.11(6) 5_666 8_765 ?
F1 K2 O6 64.68(5) 5_666 6_556 ?
F1 K2 O6 118.20(6) 5_666 8_755 ?
F1 K2 O5 148.45(6) 5_666 . ?
F1 K2 B2 81.54(7) 5_666 8_765 ?
F1 K2 B3 114.69(7) 5_666 6_556 ?
F1 K2 B3 60.20(6) 5_666 8_765 ?
O5 K2 O1 65.85(5) . 8_765 ?
O5 K2 O6 91.57(5) . 8_755 ?
O5 K2 O6 95.93(5) . 6_556 ?
O5 K2 B2 67.52(7) . 8_765 ?
O5 K2 B3 91.39(6) . 8_765 ?
O5 K2 B3 87.63(7) . 6_556 ?
B2 K2 O1 22.92(6) 8_765 8_765 ?
B2 K2 O6 158.15(7) 8_765 8_755 ?
B2 K2 B3 140.88(7) 8_765 6_556 ?
B2 K2 B3 42.78(7) 8_765 8_765 ?
B3 K2 B3 112.63(4) 8_765 6_556 ?
F2 K1 O1 125.13(6) . 4_456 ?
F2 K1 O2 92.37(5) . 4_456 ?
F2 K1 O9 146.34(6) . 6_546 ?
F2 K1 O6 71.54(5) . 8_755 ?
F2 K1 O4 107.68(6) . 8_755 ?
F2 K1 O7 114.43(6) . 3_645 ?
F2 K1 F1 43.08(5) . . ?
F2 K1 O8 75.43(6) . 3_645 ?
F2 K1 B4 84.79(7) . 8_755 ?
F2 K1 B3 125.72(7) . 8_755 ?
F2 K1 B6 98.46(7) . 3_645 ?
O1 K1 O2 42.97(5) 4_456 4_456 ?
O1 K1 O6 163.08(6) 4_456 8_755 ?
O1 K1 O4 111.24(5) 4_456 8_755 ?
O1 K1 F1 92.01(5) 4_456 . ?
O1 K1 O8 89.96(6) 4_456 3_645 ?
O1 K1 B4 123.03(6) 4_456 8_755 ?
O1 K1 B3 85.48(6) 4_456 8_755 ?
O1 K1 B6 84.00(7) 4_456 3_645 ?
O2 K1 B3 82.79(6) 4_456 8_755 ?
O9 K1 O1 63.67(6) 6_546 4_456 ?
O9 K1 O2 74.18(5) 6_546 4_456 ?
O9 K1 O6 104.60(6) 6_546 8_755 ?
O9 K1 O4 48.49(5) 6_546 8_755 ?
O9 K1 O7 96.65(6) 6_546 3_645 ?
O9 K1 F1 110.79(6) 6_546 . ?
O9 K1 O8 137.97(6) 6_546 3_645 ?
O9 K1 B4 67.13(7) 6_546 8_755 ?
O9 K1 B3 24.05(6) 6_546 8_755 ?
O9 K1 B6 115.15(7) 6_546 3_645 ?
O6 K1 O2 149.27(5) 8_755 4_456 ?
O6 K1 B4 56.15(6) 8_755 8_755 ?
O6 K1 B3 85.83(6) 8_755 8_755 ?
O4 K1 O2 102.20(5) 8_755 4_456 ?
O4 K1 O6 60.74(5) 8_755 8_755 ?
O4 K1 F1 100.92(5) 8_755 . ?
O4 K1 B4 23.72(6) 8_755 8_755 ?
O4 K1 B3 25.78(6) 8_755 8_755 ?
O4 K1 B6 130.84(7) 8_755 3_645 ?
O7 K1 O1 90.84(6) 3_645 4_456 ?
O7 K1 O2 132.66(6) 3_645 4_456 ?
O7 K1 O6 78.03(6) 3_645 8_755 ?
O7 K1 O4 105.25(6) 3_645 8_755 ?
O7 K1 F1 150.60(6) 3_645 . ?
O7 K1 O8 49.02(6) 3_645 3_645 ?
O7 K1 B4 122.04(7) 3_645 8_755 ?
O7 K1 B3 107.62(7) 3_645 8_755 ?
O7 K1 B6 25.81(7) 3_645 3_645 ?
F1 K1 O2 51.36(4) . 4_456 ?
F1 K1 O6 103.96(5) . 8_755 ?
F1 K1 B4 79.93(7) . 8_755 ?
F1 K1 B3 101.77(6) . 8_755 ?
O8 K1 O2 109.33(6) 3_645 4_456 ?
O8 K1 O6 92.17(6) 3_645 8_755 ?
O8 K1 O4 148.22(6) 3_645 8_755 ?
O8 K1 F1 101.72(6) 3_645 . ?
O8 K1 B4 146.99(7) 3_645 8_755 ?
O8 K1 B3 156.20(7) 3_645 8_755 ?
O8 K1 B6 24.77(7) 3_645 3_645 ?
B4 K1 O2 97.46(6) 8_755 4_456 ?
B4 K1 B3 43.12(7) 8_755 8_755 ?
B6 K1 O2 117.79(7) 3_645 4_456 ?
B6 K1 O6 90.96(7) 3_645 8_755 ?
B6 K1 F1 125.82(7) 3_645 . ?
B6 K1 B4 144.29(8) 3_645 8_755 ?
B6 K1 B3 131.45(8) 3_645 8_755 ?
K2 F2 K1 109.18(6) . . ?
B1 F2 K2 131.36(16) . . ?
B1 F2 K1 119.23(15) . . ?
K1 O1 K2 74.82(4) 4_556 8_755 ?
B2 O1 K2 74.54(14) . 8_755 ?
B2 O1 K1 107.90(16) . 4_556 ?
B2 O1 B1 126.2(2) . . ?
B1 O1 K2 149.71(15) . 8_755 ?
B1 O1 K1 112.28(15) . 4_556 ?
K2 O2 K1 77.13(5) 8_755 4_556 ?
B2 O2 K2 105.93(16) . 8_755 ?
B2 O2 K1 82.73(15) . 4_556 ?
B2 O2 B3 125.4(2) . . ?
B3 O2 K2 110.35(15) . 8_755 ?
B3 O2 K1 143.97(16) . 4_556 ?
B3 O9 K1 106.77(15) 3_755 6_666 ?
B6 O9 K1 124.05(17) . 6_666 ?
B6 O9 B3 124.3(2) . 3_755 ?
K2 O6 K2 152.02(6) 6_656 8_765 ?
K2 O6 K1 84.34(5) 6_656 8_765 ?
K1 O6 K2 78.92(4) 8_765 8_765 ?
B5 O6 K2 100.85(16) . 6_656 ?
B5 O6 K2 105.68(16) . 8_765 ?
B5 O6 K1 108.83(16) . 8_765 ?
B5 O6 B3 120.6(2) . 3_755 ?
B3 O6 K2 81.06(14) 3_755 8_765 ?
B3 O6 K2 93.07(15) 3_755 6_656 ?
B3 O6 K1 129.99(15) 3_755 8_765 ?
K2 O4 K1 96.89(6) 6_656 8_765 ?
B4 O4 K2 125.64(17) . 6_656 ?
B4 O4 K1 92.14(16) . 8_765 ?
B4 O4 B3 122.5(2) . . ?
B3 O4 K2 110.39(15) . 6_656 ?
B3 O4 K1 93.37(15) . 8_765 ?
B5 O7 K1 132.69(17) . 3_655 ?
B5 O7 B6 118.9(2) . . ?
B6 O7 K1 95.48(17) . 3_655 ?
B2 O3 K2 135.32(17) . . ?
B4 O3 K2 103.39(16) . . ?
B4 O3 B2 119.1(2) . . ?
K2 F1 K1 77.36(6) 5_666 . ?
B1 F1 K2 109.30(16) . 5_666 ?
B1 F1 K1 90.32(16) . . ?
B4 O5 K2 94.61(15) . . ?
B4 O5 B5 134.8(2) . . ?
B5 O5 K2 130.43(17) . . ?
B1 O8 K1 133.40(17) 7_575 3_655 ?
B6 O8 K1 94.03(16) . 3_655 ?
B6 O8 B1 130.2(2) . 7_575 ?
K2 B2 K1 68.34(6) 8_755 4_556 ?
O1 B2 K2 82.55(14) . 8_755 ?
O1 B2 K1 50.44(13) . 4_556 ?
O1 B2 O2 119.3(2) . . ?
O1 B2 O3 120.8(2) . . ?
O2 B2 K2 51.17(13) . 8_755 ?
O2 B2 K1 74.61(14) . 4_556 ?
O2 B2 O3 119.9(2) . . ?
O3 B2 K2 136.21(18) . 8_755 ?
O3 B2 K1 155.39(19) . 4_556 ?
K1 B1 K2 65.11(5) . 5_666 ?
F2 B1 K2 81.46(14) . 5_666 ?
F2 B1 K1 40.23(11) . . ?
F2 B1 O1 110.8(2) . . ?
F2 B1 O8 107.1(2) . 7_576 ?
O1 B1 K2 157.70(18) . 5_666 ?
O1 B1 K1 111.78(16) . . ?
O1 B1 O8 115.4(2) . 7_576 ?
F1 B1 K2 48.91(13) . 5_666 ?
F1 B1 K1 66.52(15) . . ?
F1 B1 F2 104.9(2) . . ?
F1 B1 O1 108.9(2) . . ?
F1 B1 O8 109.2(2) . 7_576 ?
O8 B1 K2 76.17(15) 7_576 5_666 ?
O8 B1 K1 130.68(18) 7_576 . ?
O4 B4 K1 64.13(14) . 8_765 ?
O4 B4 O3 122.4(2) . . ?
O4 B4 O5 123.7(2) . . ?
O3 B4 K1 109.90(18) . 8_765 ?
O3 B4 O5 113.9(2) . . ?
O5 B4 K1 98.08(16) . 8_765 ?
O6 B5 K2 57.39(14) . 6_656 ?
O6 B5 O7 122.8(2) . . ?
O6 B5 O5 123.2(3) . . ?
O7 B5 K2 126.91(19) . 6_656 ?
O7 B5 O5 114.0(2) . . ?
O5 B5 K2 90.61(16) . 6_656 ?
K2 B3 K2 128.50(9) 8_755 6_656 ?
K1 B3 K2 75.87(6) 8_765 6_656 ?
K1 B3 K2 154.35(10) 8_765 8_755 ?
O2 B3 K2 151.61(19) . 6_656 ?
O2 B3 K2 46.63(12) . 8_755 ?
O2 B3 K1 108.52(16) . 8_765 ?
O2 B3 O9 111.0(2) . 3_745 ?
O2 B3 O6 108.3(2) . 3_745 ?
O2 B3 O4 110.4(2) . . ?
O9 B3 K2 125.89(17) 3_745 8_755 ?
O9 B3 K2 93.21(16) 3_745 6_656 ?
O9 B3 K1 49.18(12) 3_745 8_765 ?
O9 B3 O6 111.4(2) 3_745 3_745 ?
O9 B3 O4 106.1(2) 3_745 . ?
O6 B3 K2 74.20(14) 3_745 6_656 ?
O6 B3 K2 61.72(13) 3_745 8_755 ?
O6 B3 K1 142.85(18) 3_745 8_765 ?
O6 B3 O4 109.6(2) 3_745 . ?
O4 B3 K2 46.00(12) . 6_656 ?
O4 B3 K2 127.33(17) . 8_755 ?
O4 B3 K1 60.86(12) . 8_765 ?
O9 B6 K1 157.3(2) . 3_655 ?
O9 B6 O7 119.6(3) . . ?
O9 B6 O8 126.0(3) . . ?
O7 B6 K1 58.71(14) . 3_655 ?
O8 B6 K1 61.20(15) . 3_655 ?
O8 B6 O7 114.4(3) . . ?

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
K2 F2 B1 K2 124.97(15) . . . 5_666 ?
K2 F2 B1 K1 -173.8(3) . . . . ?
K2 F2 B1 O1 -74.3(3) . . . . ?
K2 F2 B1 F1 168.31(14) . . . . ?
K2 F2 B1 O8 52.4(3) . . . 7_576 ?
K2 O1 B2 K1 -67.99(9) 8_755 . . 4_556 ?
K2 O1 B2 O2 -37.0(2) 8_755 . . . ?
K2 O1 B2 O3 140.3(3) 8_755 . . . ?
K2 O1 B1 K2 49.8(7) 8_755 . . 5_666 ?
K2 O1 B1 K1 -27.5(4) 8_755 . . . ?
K2 O1 B1 F2 -70.8(4) 8_755 . . . ?
K2 O1 B1 F1 44.0(4) 8_755 . . . ?
K2 O1 B1 O8 167.24(18) 8_755 . . 7_576 ?
K2 O2 B2 K1 74.34(8) 8_755 . . 4_556 ?
K2 O2 B2 O1 50.1(3) 8_755 . . . ?
K2 O2 B2 O3 -127.3(2) 8_755 . . . ?
K2 O2 B3 K2 93.0(3) 8_755 . . 6_656 ?
K2 O2 B3 K1 -172.47(7) 8_755 . . 8_765 ?
K2 O2 B3 O9 -120.04(18) 8_755 . . 3_745 ?
K2 O2 B3 O6 2.5(2) 8_755 . . 3_745 ?
K2 O2 B3 O4 122.58(18) 8_755 . . . ?
K2 O6 B5 K2 -171.05(12) 8_765 . . 6_656 ?
K2 O6 B5 O7 -115.8(3) 6_656 . . . ?
K2 O6 B5 O7 73.1(3) 8_765 . . . ?
K2 O6 B5 O5 -104.8(3) 8_765 . . . ?
K2 O6 B5 O5 66.2(3) 6_656 . . . ?
K2 O4 B4 K1 -100.05(15) 6_656 . . 8_765 ?
K2 O4 B4 O3 161.89(19) 6_656 . . . ?
K2 O4 B4 O5 -17.8(4) 6_656 . . . ?
K2 O4 B3 K2 -110.59(16) 6_656 . . 8_755 ?
K2 O4 B3 K1 98.63(10) 6_656 . . 8_765 ?
K2 O4 B3 O2 -160.98(16) 6_656 . . . ?
K2 O4 B3 O9 78.6(2) 6_656 . . 3_745 ?
K2 O4 B3 O6 -41.7(2) 6_656 . . 3_745 ?
K2 O3 B2 K2 97.5(3) . . . 8_755 ?
K2 O3 B2 K1 -77.6(5) . . . 4_556 ?
K2 O3 B2 O1 -16.2(4) . . . . ?
K2 O3 B2 O2 161.08(18) . . . . ?
K2 O3 B4 K1 121.89(11) . . . 8_765 ?
K2 O3 B4 O4 -166.8(2) . . . . ?
K2 O3 B4 O5 13.0(3) . . . . ?
K2 F1 B1 K1 -76.70(10) 5_666 . . . ?
K2 F1 B1 F2 -64.2(2) 5_666 . . . ?
K2 F1 B1 O1 177.12(16) 5_666 . . . ?
K2 F1 B1 O8 50.3(2) 5_666 . . 7_576 ?
K2 O5 B4 K1 -127.88(8) . . . 8_765 ?
K2 O5 B4 O4 167.9(3) . . . . ?
K2 O5 B4 O3 -11.8(2) . . . . ?
K2 O5 B5 K2 -158.13(14) . . . 6_656 ?
K2 O5 B5 O6 151.4(2) . . . . ?
K2 O5 B5 O7 -26.7(4) . . . . ?
K1 F2 B1 K2 -61.22(12) . . . 5_666 ?
K1 F2 B1 O1 99.5(2) . . . . ?
K1 F2 B1 F1 -17.9(3) . . . . ?
K1 F2 B1 O8 -133.81(17) . . . 7_576 ?
K1 O1 B2 K2 67.99(9) 4_556 . . 8_755 ?
K1 O1 B2 O2 31.0(3) 4_556 . . . ?
K1 O1 B2 O3 -151.7(2) 4_556 . . . ?
K1 O1 B1 K2 -48.3(5) 4_556 . . 5_666 ?
K1 O1 B1 K1 -125.56(10) 4_556 . . . ?
K1 O1 B1 F2 -168.87(15) 4_556 . . . ?
K1 O1 B1 F1 -54.0(2) 4_556 . . . ?
K1 O1 B1 O8 69.2(2) 4_556 . . 7_576 ?
K1 O2 B2 K2 -74.34(8) 4_556 . . 8_755 ?
K1 O2 B2 O1 -24.3(2) 4_556 . . . ?
K1 O2 B2 O3 158.4(3) 4_556 . . . ?
K1 O2 B3 K2 -170.87(17) 4_556 . . 6_656 ?
K1 O2 B3 K2 96.1(2) 4_556 . . 8_755 ?
K1 O2 B3 K1 -76.4(3) 4_556 . . 8_765 ?
K1 O2 B3 O9 -24.0(4) 4_556 . . 3_745 ?
K1 O2 B3 O6 98.6(3) 4_556 . . 3_745 ?
K1 O2 B3 O4 -141.33(19) 4_556 . . . ?
K1 O9 B6 K1 139.1(4) 6_666 . . 3_655 ?
K1 O9 B6 O7 -141.9(2) 6_666 . . . ?
K1 O9 B6 O8 37.9(4) 6_666 . . . ?
K1 O6 B5 K2 -87.66(9) 8_765 . . 6_656 ?
K1 O6 B5 O7 156.5(2) 8_765 . . . ?
K1 O6 B5 O5 -21.4(3) 8_765 . . . ?
K1 O4 B4 O3 -98.1(3) 8_765 . . . ?
K1 O4 B4 O5 82.2(3) 8_765 . . . ?
K1 O4 B3 K2 150.78(15) 8_765 . . 8_755 ?
K1 O4 B3 K2 -98.63(10) 8_765 . . 6_656 ?
K1 O4 B3 O2 100.39(19) 8_765 . . . ?
K1 O4 B3 O9 -20.01(19) 8_765 . . 3_745 ?
K1 O4 B3 O6 -140.36(18) 8_765 . . 3_745 ?
K1 O7 B5 K2 70.4(3) 3_655 . . 6_656 ?
K1 O7 B5 O6 141.9(2) 3_655 . . . ?
K1 O7 B5 O5 -40.0(4) 3_655 . . . ?
K1 O7 B6 O9 -153.7(3) 3_655 . . . ?
K1 O7 B6 O8 26.5(3) 3_655 . . . ?
K1 F1 B1 K2 76.70(10) . . . 5_666 ?
K1 F1 B1 F2 12.49(19) . . . . ?
K1 F1 B1 O1 -106.18(19) . . . . ?
K1 F1 B1 O8 127.0(2) . . . 7_576 ?
K1 O8 B6 O9 154.4(3) 3_655 . . . ?
K1 O8 B6 O7 -25.8(3) 3_655 . . . ?
F2 K2 O3 B2 6.0(2) . . . . ?
F2 K2 O3 B4 168.25(18) . . . . ?
F2 K2 O5 B4 3.15(17) . . . . ?
F2 K2 O5 B5 -172.9(2) . . . . ?
F2 K1 F1 K2 100.16(8) . . . 5_666 ?
F2 K1 F1 B1 -9.57(15) . . . . ?
F2 K1 B1 K2 107.16(18) . . . 5_666 ?
F2 K1 B1 O1 -96.9(2) . . . . ?
F2 K1 B1 F1 161.1(3) . . . . ?
F2 K1 B1 O8 65.4(2) . . . 7_576 ?
O1 K2 F2 K1 160.75(6) 8_765 . . . ?
O1 K2 F2 B1 -25.0(2) 8_765 . . . ?
O1 K2 O3 B2 117.5(2) 8_765 . . . ?
O1 K2 O3 B4 -80.26(17) 8_765 . . . ?
O1 K2 O5 B4 95.89(16) 8_765 . . . ?
O1 K2 O5 B5 -80.1(2) 8_765 . . . ?
O1 K1 F2 K2 -127.76(7) 4_456 . . . ?
O1 K1 F2 B1 57.16(19) 4_456 . . . ?
O1 K1 F1 K2 -43.49(5) 4_456 . . 5_666 ?
O1 K1 F1 B1 -153.21(15) 4_456 . . . ?
O1 K1 B1 K2 -24.78(7) 4_456 . . 5_666 ?
O1 K1 B1 F2 -131.93(17) 4_456 . . . ?
O1 K1 B1 O1 131.14(15) 4_456 . . . ?
O1 K1 B1 F1 29.19(17) 4_456 . . . ?
O1 K1 B1 O8 -66.5(2) 4_456 . . 7_576 ?
O2 K2 F2 K1 126.54(8) 8_765 . . . ?
O2 K2 F2 B1 -59.2(2) 8_765 . . . ?
O2 K2 O3 B2 131.1(2) 8_765 . . . ?
O2 K2 O3 B4 -66.69(18) 8_765 . . . ?
O2 K2 O5 B4 134.86(16) 8_765 . . . ?
O2 K2 O5 B5 -41.2(2) 8_765 . . . ?
O2 K1 F2 K2 -157.72(6) 4_456 . . . ?
O2 K1 F2 B1 27.20(18) 4_456 . . . ?
O2 K1 F1 K2 -58.60(5) 4_456 . . 5_666 ?
O2 K1 F1 B1 -168.32(17) 4_456 . . . ?
O2 K1 B1 K2 -44.50(4) 4_456 . . 5_666 ?
O2 K1 B1 F2 -151.66(19) 4_456 . . . ?
O2 K1 B1 O1 111.42(17) 4_456 . . . ?
O2 K1 B1 F1 9.46(14) 4_456 . . . ?
O2 K1 B1 O8 -86.2(2) 4_456 . . 7_576 ?
O9 K1 F2 K2 137.76(10) 6_546 . . . ?
O9 K1 F2 B1 -37.3(2) 6_546 . . . ?
O9 K1 F1 K2 -106.01(6) 6_546 . . 5_666 ?
O9 K1 F1 B1 144.26(15) 6_546 . . . ?
O9 K1 B1 K2 -98.34(8) 6_546 . . 5_666 ?
O9 K1 B1 F2 154.51(16) 6_546 . . . ?
O9 K1 B1 O1 57.58(19) 6_546 . . . ?
O9 K1 B1 F1 -44.38(18) 6_546 . . . ?
O9 K1 B1 O8 -140.0(2) 6_546 . . 7_576 ?
O6 K2 F2 K1 -47.27(6) 8_755 . . . ?
O6 K2 F2 K1 51.06(16) 6_556 . . . ?
O6 K2 F2 B1 -134.7(2) 6_556 . . . ?
O6 K2 F2 B1 127.0(2) 8_755 . . . ?
O6 K2 O3 B2 -178.1(2) 6_556 . . . ?
O6 K2 O3 B2 -66.6(2) 8_755 . . . ?
O6 K2 O3 B4 -15.8(2) 6_556 . . . ?
O6 K2 O3 B4 95.59(17) 8_755 . . . ?
O6 K2 O5 B4 -65.73(16) 8_755 . . . ?
O6 K2 O5 B4 -177.90(16) 6_556 . . . ?
O6 K2 O5 B5 118.2(2) 8_755 . . . ?
O6 K2 O5 B5 6.1(2) 6_556 . . . ?
O6 K1 F2 K2 49.01(6) 8_755 . . . ?
O6 K1 F2 B1 -126.08(18) 8_755 . . . ?
O6 K1 F1 K2 142.14(5) 8_755 . . 5_666 ?
O6 K1 F1 B1 32.41(16) 8_755 . . . ?
O6 K1 B1 K2 157.56(5) 8_755 . . 5_666 ?
O6 K1 B1 F2 50.41(17) 8_755 . . . ?
O6 K1 B1 O1 -46.52(16) 8_755 . . . ?
O6 K1 B1 F1 -148.48(15) 8_755 . . . ?
O6 K1 B1 O8 115.8(2) 8_755 . . 7_576 ?
O4 K2 F2 K1 -23.15(8) 6_556 . . . ?
O4 K2 F2 B1 151.1(2) 6_556 . . . ?
O4 K2 O3 B2 -91.9(2) 6_556 . . . ?
O4 K2 O3 B4 70.32(18) 6_556 . . . ?
O4 K2 O5 B4 -110.39(16) 6_556 . . . ?
O4 K2 O5 B5 73.6(2) 6_556 . . . ?
O4 K1 F2 K2 98.68(7) 8_755 . . . ?
O4 K1 F2 B1 -76.40(18) 8_755 . . . ?
O4 K1 F1 K2 -155.57(5) 8_755 . . 5_666 ?
O4 K1 F1 B1 94.71(15) 8_755 . . . ?
O4 K1 B1 K2 -143.99(5) 8_755 . . 5_666 ?
O4 K1 B1 F2 108.86(18) 8_755 . . . ?
O4 K1 B1 O1 11.93(18) 8_755 . . . ?
O4 K1 B1 F1 -90.03(15) 8_755 . . . ?
O4 K1 B1 O8 174.3(2) 8_755 . . 7_576 ?
O7 K1 F2 K2 -17.93(9) 3_645 . . . ?
O7 K1 F2 B1 166.99(17) 3_645 . . . ?
O7 K1 F1 K2 51.80(13) 3_645 . . 5_666 ?
O7 K1 F1 B1 -57.9(2) 3_645 . . . ?
O7 K1 B1 K2 90.51(9) 3_645 . . 5_666 ?
O7 K1 B1 F2 -16.6(2) 3_645 . . . ?
O7 K1 B1 O1 -113.58(17) 3_645 . . . ?
O7 K1 B1 F1 144.47(14) 3_645 . . . ?
O7 K1 B1 O8 48.8(3) 3_645 . . 7_576 ?
O3 K2 F2 K1 -134.66(9) . . . . ?
O3 K2 F2 B1 39.6(2) . . . . ?
O3 K2 O5 B4 7.25(15) . . . . ?
O3 K2 O5 B5 -168.8(3) . . . . ?
F1 K2 F2 K1 72.43(7) 5_666 . . . ?
F1 K2 F2 B1 -113.3(2) 5_666 . . . ?
F1 K2 O3 B2 56.5(3) 5_666 . . . ?
F1 K2 O3 B4 -141.29(16) 5_666 . . . ?
F1 K2 O5 B4 132.82(17) 5_666 . . . ?
F1 K2 O5 B5 -43.2(3) 5_666 . . . ?
F1 K1 F2 K2 -174.17(11) . . . . ?
F1 K1 F2 B1 10.74(16) . . . . ?
F1 K1 B1 K2 -53.96(13) . . . 5_666 ?
F1 K1 B1 F2 -161.1(3) . . . . ?
F1 K1 B1 O1 102.0(2) . . . . ?
F1 K1 B1 O8 -95.7(3) . . . 7_576 ?
O5 K2 F2 K1 -131.33(7) . . . . ?
O5 K2 F2 B1 42.9(2) . . . . ?
O5 K2 O3 B2 -169.7(3) . . . . ?
O5 K2 O3 B4 -7.44(15) . . . . ?
O8 K1 F2 K2 -48.35(7) 3_645 . . . ?
O8 K1 F2 B1 136.56(19) 3_645 . . . ?
O8 K1 F1 K2 46.89(6) 3_645 . . 5_666 ?
O8 K1 F1 B1 -62.84(16) 3_645 . . . ?
O8 K1 B1 K2 65.44(6) 3_645 . . 5_666 ?
O8 K1 B1 F2 -41.72(18) 3_645 . . . ?
O8 K1 B1 O1 -138.65(17) 3_645 . . . ?
O8 K1 B1 F1 119.40(15) 3_645 . . . ?
O8 K1 B1 O8 23.7(3) 3_645 . . 7_576 ?
B2 K2 F2 K1 153.26(7) 8_765 . . . ?
B2 K2 F2 B1 -32.5(2) 8_765 . . . ?
B2 K2 O3 B2 132.4(3) 8_765 . . . ?
B2 K2 O3 B4 -65.33(17) 8_765 . . . ?
B2 K2 O5 B4 120.81(17) 8_765 . . . ?
B2 K2 O5 B5 -55.2(2) 8_765 . . . ?
B2 O1 B1 K2 176.4(4) . . . 5_666 ?
B2 O1 B1 K1 99.1(2) . . . . ?
B2 O1 B1 F2 55.8(3) . . . . ?
B2 O1 B1 F1 170.7(2) . . . . ?
B2 O1 B1 O8 -66.1(3) . . . 7_576 ?
B2 O2 B3 K2 -35.4(5) . . . 6_656 ?
B2 O2 B3 K2 -128.5(3) . . . 8_755 ?
B2 O2 B3 K1 59.0(3) . . . 8_765 ?
B2 O2 B3 O9 111.5(3) . . . 3_745 ?
B2 O2 B3 O6 -125.9(3) . . . 3_745 ?
B2 O2 B3 O4 -5.9(4) . . . . ?
B2 O3 B4 K1 -72.3(3) . . . 8_765 ?
B2 O3 B4 O4 -1.0(4) . . . . ?
B2 O3 B4 O5 178.8(2) . . . . ?
B1 O1 B2 K2 -155.2(2) . . . 8_755 ?
B1 O1 B2 K1 136.8(3) . . . 4_556 ?
B1 O1 B2 O2 167.8(2) . . . . ?
B1 O1 B2 O3 -14.9(4) . . . . ?
B1 O8 B6 K1 -164.2(3) 7_575 . . 3_655 ?
B1 O8 B6 O9 -9.8(5) 7_575 . . . ?
B1 O8 B6 O7 170.0(3) 7_575 . . . ?
B4 K1 F2 K2 105.00(8) 8_755 . . . ?
B4 K1 F2 B1 -70.08(18) 8_755 . . . ?
B4 K1 F1 K2 -166.70(6) 8_755 . . 5_666 ?
B4 K1 F1 B1 83.57(16) 8_755 . . . ?
B4 K1 B1 K2 -145.87(7) 8_755 . . 5_666 ?
B4 K1 B1 F2 106.98(18) 8_755 . . . ?
B4 K1 B1 O1 10.05(16) 8_755 . . . ?
B4 K1 B1 F1 -91.90(16) 8_755 . . . ?
B4 K1 B1 O8 172.4(2) 8_755 . . 7_576 ?
B4 O4 B3 K2 56.1(3) . . . 8_755 ?
B4 O4 B3 K2 166.7(3) . . . 6_656 ?
B4 O4 B3 K1 -94.7(2) . . . 8_765 ?
B4 O4 B3 O2 5.7(3) . . . . ?
B4 O4 B3 O9 -114.7(3) . . . 3_745 ?
B4 O4 B3 O6 124.9(3) . . . 3_745 ?
B4 O3 B2 K2 -62.6(3) . . . 8_755 ?
B4 O3 B2 K1 122.3(4) . . . 4_556 ?
B4 O3 B2 O1 -176.4(2) . . . . ?
B4 O3 B2 O2 0.9(4) . . . . ?
B4 O5 B5 K2 27.4(3) . . . 6_656 ?
B4 O5 B5 O6 -23.0(5) . . . . ?
B4 O5 B5 O7 158.9(3) . . . . ?
B5 O7 B6 K1 146.2(3) . . . 3_655 ?
B5 O7 B6 O9 -7.5(4) . . . . ?
B5 O7 B6 O8 172.7(3) . . . . ?
B5 O5 B4 K1 47.9(3) . . . 8_765 ?
B5 O5 B4 O4 -16.4(5) . . . . ?
B5 O5 B4 O3 163.9(3) . . . . ?
B3 K2 F2 K1 101.64(12) 8_765 . . . ?
B3 K2 F2 K1 -42.43(8) 6_556 . . . ?
B3 K2 F2 B1 131.9(2) 6_556 . . . ?
B3 K2 F2 B1 -84.1(2) 8_765 . . . ?
B3 K2 O3 B2 -86.5(2) 6_556 . . . ?
B3 K2 O3 B2 149.5(2) 8_765 . . . ?
B3 K2 O3 B4 -48.3(2) 8_765 . . . ?
B3 K2 O3 B4 75.73(17) 6_556 . . . ?
B3 K2 O5 B4 157.24(17) 8_765 . . . ?
B3 K2 O5 B4 -90.16(17) 6_556 . . . ?
B3 K2 O5 B5 93.8(2) 6_556 . . . ?
B3 K2 O5 B5 -18.8(2) 8_765 . . . ?
B3 K1 F2 K2 119.46(9) 8_755 . . . ?
B3 K1 F2 B1 -55.6(2) 8_755 . . . ?
B3 K1 F1 K2 -129.28(6) 8_755 . . 5_666 ?
B3 K1 F1 B1 120.99(16) 8_755 . . . ?
B3 K1 B1 K2 -119.42(7) 8_755 . . 5_666 ?
B3 K1 B1 F2 133.42(18) 8_755 . . . ?
B3 K1 B1 O1 36.49(19) 8_755 . . . ?
B3 K1 B1 F1 -65.46(16) 8_755 . . . ?
B3 K1 B1 O8 -161.1(2) 8_755 . . 7_576 ?
B3 O2 B2 K2 130.2(3) . . . 8_755 ?
B3 O2 B2 K1 -155.4(2) . . . 4_556 ?
B3 O2 B2 O1 -179.7(2) . . . . ?
B3 O2 B2 O3 2.9(4) . . . . ?
B3 O9 B6 K1 -69.1(6) 3_755 . . 3_655 ?
B3 O9 B6 O7 9.9(4) 3_755 . . . ?
B3 O9 B6 O8 -170.3(3) 3_755 . . . ?
B3 O6 B5 K2 100.2(2) 3_755 . . 6_656 ?
B3 O6 B5 O7 -15.7(4) 3_755 . . . ?
B3 O6 B5 O5 166.4(3) 3_755 . . . ?
B3 O4 B4 K1 95.4(2) . . . 8_765 ?
B3 O4 B4 O3 -2.7(4) . . . . ?
B3 O4 B4 O5 177.6(2) . . . . ?
B6 K1 F2 K2 -39.17(9) 3_645 . . . ?
B6 K1 F2 B1 145.75(18) 3_645 . . . ?
B6 K1 F1 K2 40.56(9) 3_645 . . 5_666 ?
B6 K1 F1 B1 -69.16(17) 3_645 . . . ?
B6 K1 B1 K2 69.21(8) 3_645 . . 5_666 ?
B6 K1 B1 F2 -37.9(2) 3_645 . . . ?
B6 K1 B1 O1 -134.87(17) 3_645 . . . ?
B6 K1 B1 F1 123.17(15) 3_645 . . . ?
B6 K1 B1 O8 27.5(3) 3_645 . . 7_576 ?
B6 O7 B5 K2 -60.7(3) . . . 6_656 ?
B6 O7 B5 O6 10.8(4) . . . . ?
B6 O7 B5 O5 -171.1(2) . . . . ?


_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_222
_database_code_depnum_ccdc_archive 'CCDC 2123986'
loop_
_audit_author_name
_audit_author_address
'Zilong Chen'
;Xinjiang Technical Institute of Physics and Chemistry
China
;
_audit_update_record             
;
2022-07-17 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_audit_creation_date             2022-04-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'B6 F2 O9, 2(H4 N)'
_chemical_formula_sum            'H8 B6 F2 N2 O9'
_chemical_formula_weight         282.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   6.1553(9)
_cell_length_b                   12.1758(19)
_cell_length_c                   14.5192(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.443(6)
_cell_angle_gamma                90.00
_cell_volume                     998.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    626
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      67.59
_cell_measurement_theta_min      10.61
_exptl_absorpt_coefficient_mu    1.736
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5950
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0943 before and 0.0543 after correction.
The Ratio of minimum to maximum transmission is 0.7901.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6324
_diffrn_reflns_theta_full        68.32
_diffrn_reflns_theta_max         68.32
_diffrn_reflns_theta_min         4.92
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                1549
_reflns_number_total             1803
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1803
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0503P)²+0.5379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1073
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H,H) groups
2.a Riding coordinates:
 N1(H1A,H1B,H1C,H1D), N2(H2A,H2B,H2C,H2D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.0910(2) -0.11245(12) -0.05291(9) 0.0374(3) Uani 1 1 d . . .
F2 F -0.7749(2) 0.08385(10) -0.44526(8) 0.0308(3) Uani 1 1 d . . .
O1 O -0.4764(2) -0.04073(12) -0.37012(10) 0.0276(4) Uani 1 1 d . . .
O2 O -0.1514(2) -0.04508(13) -0.21130(10) 0.0291(4) Uani 1 1 d . . .
O3 O -0.1566(2) -0.15746(12) -0.34684(10) 0.0283(4) Uani 1 1 d . . .
O4 O 0.1751(2) -0.16870(12) -0.18943(10) 0.0256(3) Uani 1 1 d . . .
O5 O 0.1718(3) -0.26085(13) -0.33537(11) 0.0321(4) Uani 1 1 d . . .
O6 O 0.4419(2) -0.35543(12) -0.19093(10) 0.0259(3) Uani 1 1 d . . .
O7 O 0.4726(3) -0.36818(13) -0.34920(10) 0.0314(4) Uani 1 1 d . . .
O8 O -0.7262(2) 0.02115(13) -0.28666(10) 0.0285(4) Uani 1 1 d . . .
O9 O 0.2558(2) 0.01525(12) -0.12532(10) 0.0279(4) Uani 1 1 d . . .
B1 B -0.2603(4) -0.0793(2) -0.30700(17) 0.0239(5) Uani 1 1 d . . .
B2 B 0.0886(4) -0.0768(2) -0.14705(17) 0.0241(5) Uani 1 1 d . . .
B3 B 0.0692(4) -0.19419(19) -0.28777(17) 0.0243(5) Uani 1 1 d . . .
B4 B 0.3627(4) -0.3299(2) -0.28916(18) 0.0252(5) Uani 1 1 d . . .
B5 B -0.6028(4) 0.05165(19) -0.34973(16) 0.0232(5) Uani 1 1 d . . .
B6 B 0.3481(4) 0.0540(2) -0.19009(17) 0.0252(5) Uani 1 1 d . . .
N1 N 0.2256(3) -0.34915(18) -0.03875(15) 0.0383(5) Uani 1 1 d . . .
H1A H 0.3419 -0.3890 0.0181 0.046 Uiso 1 1 d R . .
H1B H 0.0850 -0.3850 -0.0556 0.046 Uiso 1 1 d R . .
H1C H 0.2669 -0.3492 -0.0904 0.046 Uiso 1 1 d R . .
H1D H 0.2170 -0.2754 -0.0221 0.046 Uiso 1 1 d R . .
N2 N 0.6821(3) -0.17209(17) -0.02599(14) 0.0356(5) Uani 1 1 d . . .
H2A H 0.6769 -0.1164 0.0203 0.043 Uiso 1 1 d R . .
H2B H 0.7958 -0.1426 -0.0463 0.043 Uiso 1 1 d R . .
H2C H 0.5530 -0.1794 -0.0793 0.043 Uiso 1 1 d R . .
H2D H 0.7229 -0.2442 0.0124 0.043 Uiso 1 1 d R . .


_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
F1 B2 1.429(3) . ?
F2 B5 1.425(3) . ?
O1 B1 1.364(3) . ?
O1 B5 1.464(3) . ?
O2 B1 1.346(3) . ?
O2 B2 1.451(3) . ?
O3 B1 1.393(3) . ?
O3 B3 1.385(3) . ?
O4 B2 1.475(3) . ?
O4 B3 1.349(3) . ?
O5 B3 1.372(3) . ?
O5 B4 1.382(3) . ?
O6 B4 1.347(3) . ?
O6 B5 1.464(3) 2_544 ?
O7 B4 1.380(3) . ?
O7 B6 1.393(3) 2_644 ?
O8 B5 1.452(3) . ?
O8 B6 1.351(3) 1_455 ?
O9 B2 1.468(3) . ?
O9 B6 1.362(3) . ?
B5 O6 1.464(3) 2_554 ?
B6 O7 1.393(3) 2_654 ?
B6 O8 1.351(3) 1_655 ?
N1 H1A 0.9790 . ?
N1 H1B 0.9120 . ?
N1 H1C 0.8819 . ?
N1 H1D 0.9376 . ?
N2 H2A 0.9638 . ?
N2 H2B 0.9326 . ?
N2 H2C 0.8652 . ?
N2 H2D 1.0171 . ?

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
B1 O1 B5 125.72(16) . . ?
B1 O2 B2 122.87(16) . . ?
B3 O3 B1 118.43(17) . . ?
B3 O4 B2 120.89(16) . . ?
B3 O5 B4 126.02(18) . . ?
B4 O6 B5 120.47(16) . 2_544 ?
B4 O7 B6 118.60(17) . 2_644 ?
B6 O8 B5 122.21(16) 1_455 . ?
B6 O9 B2 124.40(16) . . ?
O1 B1 O3 116.21(18) . . ?
O2 B1 O1 122.62(19) . . ?
O2 B1 O3 121.17(18) . . ?
F1 B2 O2 108.43(16) . . ?
F1 B2 O4 107.51(17) . . ?
F1 B2 O9 106.67(16) . . ?
O2 B2 O4 112.21(17) . . ?
O2 B2 O9 112.46(18) . . ?
O9 B2 O4 109.29(16) . . ?
O4 B3 O3 121.65(18) . . ?
O4 B3 O5 122.92(18) . . ?
O5 B3 O3 115.39(18) . . ?
O6 B4 O5 122.29(19) . . ?
O6 B4 O7 121.93(19) . . ?
O7 B4 O5 115.75(19) . . ?
F2 B5 O1 105.29(16) . . ?
F2 B5 O6 107.54(17) . 2_554 ?
F2 B5 O8 108.16(16) . . ?
O1 B5 O6 110.27(16) . 2_554 ?
O8 B5 O1 112.64(18) . . ?
O8 B5 O6 112.52(17) . 2_554 ?
O8 B6 O7 120.82(19) 1_655 2_654 ?
O8 B6 O9 123.53(19) 1_655 . ?
O9 B6 O7 115.65(18) . 2_654 ?
H1A N1 H1B 106.7 . . ?
H1A N1 H1C 110.8 . . ?
H1A N1 H1D 110.8 . . ?
H1B N1 H1C 109.6 . . ?
H1B N1 H1D 112.5 . . ?
H1C N1 H1D 106.5 . . ?
H2A N2 H2B 100.8 . . ?
H2A N2 H2C 115.0 . . ?
H2A N2 H2D 107.1 . . ?
H2B N2 H2C 107.1 . . ?
H2B N2 H2D 116.9 . . ?
H2C N2 H2D 109.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A F2 0.98 2.59 3.164(2) 117.2 4_656
N1 H1A O1 0.98 1.78 2.754(2) 171.6 4_656
N1 H1B F2 0.91 1.95 2.812(2) 156.6 2_444
N1 H1C O1 0.88 2.83 3.346(3) 118.7 2_544
N1 H1C O6 0.88 2.13 3.000(2) 167.5 .
N1 H1D F1 0.94 2.11 2.983(3) 154.0 .
N1 H1D O5 0.94 2.87 3.377(3) 115.4 4_556
N2 H2A O7 0.96 2.67 3.336(2) 127.0 4_556
N2 H2A O9 0.96 1.87 2.820(2) 166.3 3_655
N2 H2B F1 0.93 1.89 2.792(2) 161.2 1_655
N2 H2C O4 0.87 2.24 3.079(2) 162.8 .
N2 H2C O6 0.87 2.61 3.176(2) 124.1 .
N2 H2D F2 1.02 2.38 3.086(2) 125.3 2_544
N2 H2D O3 1.02 2.23 3.163(3) 152.6 4_656

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 O1 B5 F2 161.69(17) . . . . ?
B1 O1 B5 O6 46.0(3) . . . 2_554 ?
B1 O1 B5 O8 -80.7(2) . . . . ?
B1 O2 B2 F1 -132.0(2) . . . . ?
B1 O2 B2 O4 -13.4(3) . . . . ?
B1 O2 B2 O9 110.3(2) . . . . ?
B1 O3 B3 O4 9.7(3) . . . . ?
B1 O3 B3 O5 -172.52(18) . . . . ?
B2 O2 B1 O1 -173.25(19) . . . . ?
B2 O2 B1 O3 7.0(3) . . . . ?
B2 O4 B3 O3 -17.7(3) . . . . ?
B2 O4 B3 O5 164.73(19) . . . . ?
B2 O9 B6 O7 -171.68(18) . . . 2_654 ?
B2 O9 B6 O8 8.7(3) . . . 1_655 ?
B3 O3 B1 O1 176.05(18) . . . . ?
B3 O3 B1 O2 -4.2(3) . . . . ?
B3 O4 B2 F1 137.65(18) . . . . ?
B3 O4 B2 O2 18.5(3) . . . . ?
B3 O4 B2 O9 -106.9(2) . . . . ?
B3 O5 B4 O6 13.3(3) . . . . ?
B3 O5 B4 O7 -164.55(19) . . . . ?
B4 O5 B3 O3 -161.92(19) . . . . ?
B4 O5 B3 O4 15.8(3) . . . . ?
B5 O1 B1 O2 9.3(3) . . . . ?
B5 O1 B1 O3 -170.94(17) . . . . ?
B5 O6 B4 O5 164.72(19) 2_544 . . . ?
B5 O6 B4 O7 -17.6(3) 2_544 . . . ?
B6 O7 B4 O5 -174.11(18) 2_644 . . . ?
B6 O7 B4 O6 8.1(3) 2_644 . . . ?
B6 O8 B5 F2 -135.83(19) 1_455 . . . ?
B6 O8 B5 O1 108.2(2) 1_455 . . . ?
B6 O8 B5 O6 -17.2(3) 1_455 . . 2_554 ?
B6 O9 B2 F1 162.92(17) . . . . ?
B6 O9 B2 O2 -78.3(2) . . . . ?
B6 O9 B2 O4 47.0(3) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
