# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_qqq
_database_code_depnum_ccdc_archive 'CCDC 2129535'
loop_
_audit_author_name
_audit_author_address
'Zhang Ruonan'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-12-17 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_audit_creation_date             2021-11-10
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B3 Cs3 O16 P4'
_chemical_formula_sum            'B3 Cs3 O16 P4'
_chemical_formula_weight         811.04
_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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.0515(8)
_cell_length_b                   15.3256(10)
_cell_length_c                   7.9289(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.283(2)
_cell_angle_gamma                90
_cell_volume                     1576.43(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3636
_cell_measurement_temperature    302.0
_cell_measurement_theta_max      27.443
_cell_measurement_theta_min      2.658
_shelx_estimated_absorpt_T_max   0.531
_shelx_estimated_absorpt_T_min   0.459
_exptl_absorpt_coefficient_mu    7.389
_exptl_absorpt_correction_T_max  0.558
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction. 
  
Final HKLF 4 output contains 18846 reflections, Rint = 0.0571 
 (9170 with I > 3sig(I), Rint = 0.0464) 
;
_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    3.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 0.00 0.0290
0.00 -1.00 0.00 0.0610
0.00 1.00 0.00 0.0070
1.00 1.00 1.00 0.0500
1.00 0.00 1.00 0.0590
0.00 1.00 1.00 0.0380
0.00 -1.00 -1.00 0.0360
-1.00 1.00 0.00 0.0180
1.00 -1.00 0.00 0.0600
-1.00 1.00 1.00 0.0390
0.00 0.00 1.00 0.0480
0.00 0.00 -1.00 0.0270
-1.00 0.00 1.00 0.0540
1.00 0.00 -1.00 0.0330
1.00 0.00 0.00 0.0560
-1.00 0.00 0.00 0.0290

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.098
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            2780
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         2.057
_diffrn_ambient_temperature      302.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'PHOTON III C28 detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2439
_reflns_number_total             2780
_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 V8.40A (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.443
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       0.00046(10)
_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   1.104
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2780
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.104
_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)+(0.0164P)²+27.3798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0867
_refine_special_details          ?
_olex2_refinement_description    
; 
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
Cs1 Cs 0.75915(4) 0.23480(4) 0.86900(7) 0.02143(17) Uani 1 1 d . . . . .
Cs2 Cs 0.55926(4) 0.83405(4) 0.38685(9) 0.03286(19) Uani 1 1 d . . . . .
Cs3 Cs 0.92226(5) 0.82214(4) 0.42516(8) 0.03350(19) Uani 1 1 d . . . . .
P4 P 0.39819(14) 0.59305(13) 0.3946(3) 0.0111(4) Uani 1 1 d . . . . .
P2 P 0.93950(14) 0.42551(13) 0.6811(3) 0.0115(4) Uani 1 1 d . . . . .
P3 P 0.73918(15) 0.62204(13) 0.5214(3) 0.0126(4) Uani 1 1 d . . . . .
P1 P 0.70604(15) 0.46291(14) 1.1050(3) 0.0123(4) Uani 1 1 d . . . . .
O14 O 0.4745(4) 0.5369(4) 0.3071(7) 0.0165(12) Uani 1 1 d . . . . .
O2 O 0.7377(4) 0.5170(4) 0.9546(7) 0.0154(12) Uani 1 1 d . . . . .
O3 O 0.7090(4) 0.4236(4) 0.7053(7) 0.0184(13) Uani 1 1 d . . . . .
O12 O 0.6252(4) 0.5235(4) 0.1724(7) 0.0177(13) Uani 1 1 d . . . . .
O1 O 0.6667(4) 0.3747(4) 1.0601(8) 0.0217(13) Uani 1 1 d . . . . .
O8 O 0.9562(4) 0.5291(5) 0.2755(8) 0.0274(15) Uani 1 1 d . . . . .
O7 O 0.7995(4) 0.4551(4) 0.2391(7) 0.0184(13) Uani 1 1 d . . . . .
O13 O 0.6090(4) 0.4420(4) 0.4245(7) 0.0217(13) Uani 1 1 d . . . . .
O15 O 0.4177(4) 0.6875(4) 0.4014(8) 0.0216(13) Uani 1 1 d . . . . .
O11 O 0.6309(4) 0.6000(4) 0.4351(9) 0.0288(15) Uani 1 1 d . . . . .
O5 O 0.8738(5) 0.4740(4) 0.8021(8) 0.0278(15) Uiso 1 1 d . . . . .
O9 O 0.8222(4) 0.5844(4) 0.4197(8) 0.0245(14) Uani 1 1 d . . . . .
O16 O 0.7516(5) 0.7168(4) 0.5424(8) 0.0246(14) Uani 1 1 d . . . . .
O6 O 0.8979(5) 0.4427(4) 0.4967(8) 0.0258(14) Uani 1 1 d . . . . .
O10 O 0.7475(6) 0.5790(4) 0.6963(8) 0.0332(16) Uani 1 1 d . . . . .
O4 O 0.9438(5) 0.3314(4) 0.7128(8) 0.0331(16) Uani 1 1 d . . . . .
B3 B 0.5867(7) 0.5253(6) 0.3384(11) 0.0122(18) Uani 1 1 d . . . . .
B1 B 0.7648(7) 0.4958(6) 0.7834(11) 0.0137(18) Uani 1 1 d . . . . .
B2 B 0.8682(7) 0.5051(7) 0.3614(11) 0.0152(19) 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
Cs1 P4 3.646(2) 2_646 ?
Cs1 P1 3.705(2) 4_565 ?
Cs1 O3 3.210(6) . ?
Cs1 O1 2.957(6) . ?
Cs1 O1 3.102(6) 4_565 ?
Cs1 O7 3.150(6) 4_566 ?
Cs1 O13 3.401(6) 4_566 ?
Cs1 O15 3.175(6) 2_646 ?
Cs1 O15 3.203(6) 3_666 ?
Cs1 O6 3.362(6) 4_566 ?
Cs1 O4 3.582(7) 4_566 ?
Cs1 O4 3.192(7) . ?
Cs2 P1 3.952(2) 4_575 ?
Cs2 O14 3.475(6) 2_655 ?
Cs2 O2 3.263(6) 4_575 ?
Cs2 O12 3.767(6) 2_655 ?
Cs2 O12 3.195(6) 4_576 ?
Cs2 O1 3.088(6) 2_656 ?
Cs2 O13 3.532(6) 2_655 ?
Cs2 O15 2.919(6) . ?
Cs2 O16 3.220(6) . ?
Cs2 O10 3.303(7) 4_575 ?
Cs2 B3 3.829(9) 2_655 ?
Cs2 B1 3.892(9) 4_575 ?
Cs3 P2 3.779(2) 2_756 ?
Cs3 P3 3.875(2) 4_575 ?
Cs3 O2 3.472(5) 4_575 ?
Cs3 O8 3.583(7) 4_576 ?
Cs3 O5 3.313(7) 4_575 ?
Cs3 O16 2.981(6) . ?
Cs3 O16 3.612(6) 4_575 ?
Cs3 O10 3.144(7) 4_575 ?
Cs3 O4 3.196(7) 2_756 ?
Cs3 O4 3.194(7) 3_766 ?
Cs3 B1 3.573(9) 4_575 ?
P4 O14 1.537(6) . ?
P4 O3 1.552(6) 3_666 ?
P4 O13 1.544(6) 3_666 ?
P4 O15 1.469(6) . ?
P2 O8 1.534(6) 3_766 ?
P2 O5 1.546(7) . ?
P2 O6 1.526(6) . ?
P2 O4 1.465(7) . ?
P3 O11 1.539(6) . ?
P3 O9 1.532(6) . ?
P3 O16 1.469(6) . ?
P3 O10 1.529(6) . ?
P1 O2 1.546(5) . ?
P1 O12 1.544(6) 1_556 ?
P1 O1 1.476(6) . ?
P1 O7 1.533(6) 1_556 ?
O14 B3 1.469(10) . ?
O2 B1 1.476(10) . ?
O3 B1 1.428(11) . ?
O12 B3 1.460(10) . ?
O8 B2 1.445(10) . ?
O7 B2 1.464(11) . ?
O13 B3 1.462(11) . ?
O11 B3 1.461(11) . ?
O5 B1 1.453(11) . ?
O9 B2 1.452(11) . ?
O6 B2 1.458(11) . ?
O10 B1 1.456(11) . ?

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
P4 Cs1 P1 73.87(5) 2_646 4_565 ?
O3 Cs1 P4 130.07(10) . 2_646 ?
O3 Cs1 P1 119.46(11) . 4_565 ?
O3 Cs1 O13 132.53(14) . 4_566 ?
O3 Cs1 O6 158.53(15) . 4_566 ?
O3 Cs1 O4 130.79(15) . 4_566 ?
O1 Cs1 P4 83.77(12) 4_565 2_646 ?
O1 Cs1 P4 83.35(12) . 2_646 ?
O1 Cs1 P1 145.15(12) . 4_565 ?
O1 Cs1 P1 22.93(11) 4_565 4_565 ?
O1 Cs1 O3 58.46(16) . . ?
O1 Cs1 O3 97.12(15) 4_565 . ?
O1 Cs1 O1 130.6(2) . 4_565 ?
O1 Cs1 O7 158.30(15) . 4_566 ?
O1 Cs1 O7 46.11(14) 4_565 4_566 ?
O1 Cs1 O13 59.44(15) 4_565 4_566 ?
O1 Cs1 O13 103.78(15) . 4_566 ?
O1 Cs1 O15 60.60(15) . 2_646 ?
O1 Cs1 O15 76.64(16) . 3_666 ?
O1 Cs1 O15 58.87(15) 4_565 3_666 ?
O1 Cs1 O15 94.87(16) 4_565 2_646 ?
O1 Cs1 O6 131.97(16) . 4_566 ?
O1 Cs1 O6 87.15(15) 4_565 4_566 ?
O1 Cs1 O4 128.25(15) 4_565 4_566 ?
O1 Cs1 O4 100.92(17) 4_565 . ?
O1 Cs1 O4 103.32(17) . . ?
O1 Cs1 O4 95.37(16) . 4_566 ?
O7 Cs1 P4 75.01(11) 4_566 2_646 ?
O7 Cs1 P1 24.14(10) 4_566 4_565 ?
O7 Cs1 O3 137.29(15) 4_566 . ?
O7 Cs1 O13 54.93(14) 4_566 4_566 ?
O7 Cs1 O15 97.71(15) 4_566 2_646 ?
O7 Cs1 O15 104.99(14) 4_566 3_666 ?
O7 Cs1 O6 41.17(14) 4_566 4_566 ?
O7 Cs1 O4 82.23(14) 4_566 4_566 ?
O7 Cs1 O4 98.12(16) 4_566 . ?
O13 Cs1 P4 25.01(10) 4_566 2_646 ?
O13 Cs1 P1 49.20(10) 4_566 4_565 ?
O13 Cs1 O4 91.44(15) 4_566 4_566 ?
O15 Cs1 P4 23.60(11) 2_646 2_646 ?
O15 Cs1 P4 99.25(11) 3_666 2_646 ?
O15 Cs1 P1 81.34(11) 3_666 4_565 ?
O15 Cs1 P1 91.97(11) 2_646 4_565 ?
O15 Cs1 O3 45.08(14) 3_666 . ?
O15 Cs1 O3 107.99(14) 2_646 . ?
O15 Cs1 O13 90.00(15) 3_666 4_566 ?
O15 Cs1 O13 43.84(14) 2_646 4_566 ?
O15 Cs1 O15 87.31(15) 2_646 3_666 ?
O15 Cs1 O6 145.83(15) 3_666 4_566 ?
O15 Cs1 O6 92.51(15) 2_646 4_566 ?
O15 Cs1 O4 171.99(15) 3_666 4_566 ?
O15 Cs1 O4 88.27(16) 2_646 4_566 ?
O15 Cs1 O4 162.81(17) 2_646 . ?
O6 Cs1 P4 71.23(11) 4_566 2_646 ?
O6 Cs1 P1 64.51(11) 4_566 4_565 ?
O6 Cs1 O13 67.37(15) 4_566 4_566 ?
O6 Cs1 O4 41.10(14) 4_566 4_566 ?
O4 Cs1 P4 165.36(12) . 2_646 ?
O4 Cs1 P4 79.05(12) 4_566 2_646 ?
O4 Cs1 P1 105.50(11) 4_566 4_565 ?
O4 Cs1 P1 105.22(13) . 4_565 ?
O4 Cs1 O3 63.54(15) . . ?
O4 Cs1 O13 152.87(16) . 4_566 ?
O4 Cs1 O15 95.00(16) . 3_666 ?
O4 Cs1 O6 95.01(16) . 4_566 ?
O4 Cs1 O4 87.29(18) . 4_566 ?
O14 Cs2 P1 61.39(9) 2_655 4_575 ?
O14 Cs2 O12 37.55(12) 2_655 2_655 ?
O14 Cs2 O13 39.86(13) 2_655 2_655 ?
O14 Cs2 B3 22.54(15) 2_655 2_655 ?
O14 Cs2 B1 50.53(16) 2_655 4_575 ?
O2 Cs2 P1 22.21(9) 4_575 4_575 ?
O2 Cs2 O14 60.04(13) 4_575 2_655 ?
O2 Cs2 O12 85.20(13) 4_575 2_655 ?
O2 Cs2 O13 99.52(14) 4_575 2_655 ?
O2 Cs2 O10 40.52(14) 4_575 4_575 ?
O2 Cs2 B3 81.43(17) 4_575 2_655 ?
O2 Cs2 B1 21.59(16) 4_575 4_575 ?
O12 Cs2 P1 73.76(9) 2_655 4_575 ?
O12 Cs2 P1 21.83(10) 4_576 4_575 ?
O12 Cs2 O14 73.34(14) 4_576 2_655 ?
O12 Cs2 O2 43.40(13) 4_576 4_575 ?
O12 Cs2 O12 71.36(15) 4_576 2_655 ?
O12 Cs2 O13 105.88(14) 4_576 2_655 ?
O12 Cs2 O16 88.38(15) 4_576 . ?
O12 Cs2 O10 83.82(15) 4_576 4_575 ?
O12 Cs2 B3 83.62(17) 4_576 2_655 ?
O12 Cs2 B3 22.14(15) 2_655 2_655 ?
O12 Cs2 B1 84.45(15) 2_655 4_575 ?
O12 Cs2 B1 63.46(16) 4_576 4_575 ?
O1 Cs2 P1 101.89(12) 2_656 4_575 ?
O1 Cs2 O14 78.66(14) 2_656 2_655 ?
O1 Cs2 O2 120.78(15) 2_656 4_575 ?
O1 Cs2 O12 87.29(15) 2_656 4_576 ?
O1 Cs2 O12 41.83(14) 2_656 2_655 ?
O1 Cs2 O13 58.03(14) 2_656 2_655 ?
O1 Cs2 O16 140.92(16) 2_656 . ?
O1 Cs2 O10 138.64(17) 2_656 4_575 ?
O1 Cs2 B3 58.37(17) 2_656 2_655 ?
O1 Cs2 B1 125.75(17) 2_656 4_575 ?
O13 Cs2 P1 99.88(10) 2_655 4_575 ?
O13 Cs2 O12 37.98(13) 2_655 2_655 ?
O13 Cs2 B3 22.44(16) 2_655 2_655 ?
O13 Cs2 B1 85.93(16) 2_655 4_575 ?
O15 Cs2 P1 150.14(13) . 4_575 ?
O15 Cs2 O14 130.99(14) . 2_655 ?
O15 Cs2 O2 167.23(16) . 4_575 ?
O15 Cs2 O12 128.35(16) . 4_576 ?
O15 Cs2 O12 101.50(14) . 2_655 ?
O15 Cs2 O1 62.06(16) . 2_656 ?
O15 Cs2 O13 92.31(15) . 2_655 ?
O15 Cs2 O16 91.48(15) . . ?
O15 Cs2 O10 146.56(16) . 4_575 ?
O15 Cs2 B3 108.83(18) . 2_655 ?
O15 Cs2 B1 167.90(18) . 4_575 ?
O16 Cs2 P1 87.21(11) . 4_575 ?
O16 Cs2 O14 136.41(14) . 2_655 ?
O16 Cs2 O2 79.33(14) . 4_575 ?
O16 Cs2 O12 159.73(14) . 2_655 ?
O16 Cs2 O13 158.16(15) . 2_655 ?
O16 Cs2 O10 79.20(17) . 4_575 ?
O16 Cs2 B3 158.85(17) . 2_655 ?
O16 Cs2 B1 85.88(17) . 4_575 ?
O10 Cs2 P1 62.18(11) 4_575 4_575 ?
O10 Cs2 O14 60.08(15) 4_575 2_655 ?
O10 Cs2 O12 97.43(15) 4_575 2_655 ?
O10 Cs2 O13 85.88(15) 4_575 2_655 ?
O10 Cs2 B3 80.50(18) 4_575 2_655 ?
O10 Cs2 B1 21.40(17) 4_575 4_575 ?
B3 Cs2 P1 78.11(14) 2_655 4_575 ?
B3 Cs2 B1 73.03(19) 2_655 4_575 ?
B1 Cs2 P1 41.63(14) 4_575 4_575 ?
P2 Cs3 Cs1 59.10(3) 2_756 2_756 ?
P2 Cs3 P3 141.77(5) 2_756 4_575 ?
P3 Cs3 Cs1 145.77(3) 4_575 2_756 ?
O2 Cs3 Cs1 143.80(9) 4_575 2_756 ?
O2 Cs3 P2 85.35(9) 4_575 2_756 ?
O2 Cs3 P3 61.91(9) 4_575 4_575 ?
O2 Cs3 O8 61.58(13) 4_575 4_576 ?
O2 Cs3 O16 78.77(13) 4_575 4_575 ?
O2 Cs3 B1 24.13(16) 4_575 4_575 ?
O8 Cs3 Cs1 82.95(9) 4_576 2_756 ?
O8 Cs3 P2 23.87(9) 4_576 2_756 ?
O8 Cs3 P3 120.84(10) 4_576 4_575 ?
O8 Cs3 O16 140.26(13) 4_576 4_575 ?
O5 Cs3 Cs1 121.76(11) 4_575 2_756 ?
O5 Cs3 P2 84.64(12) 4_575 2_756 ?
O5 Cs3 P3 57.85(11) 4_575 4_575 ?
O5 Cs3 O2 40.43(14) 4_575 4_575 ?
O5 Cs3 O8 68.40(15) 4_575 4_576 ?
O5 Cs3 O16 80.10(15) 4_575 4_575 ?
O5 Cs3 B1 23.98(18) 4_575 4_575 ?
O16 Cs3 Cs1 135.70(10) 4_575 2_756 ?
O16 Cs3 Cs1 114.72(12) . 2_756 ?
O16 Cs3 P2 163.38(10) 4_575 2_756 ?
O16 Cs3 P2 105.95(13) . 2_756 ?
O16 Cs3 P3 87.88(13) . 4_575 ?
O16 Cs3 P3 22.28(10) 4_575 4_575 ?
O16 Cs3 O2 79.38(15) . 4_575 ?
O16 Cs3 O8 97.81(15) . 4_576 ?
O16 Cs3 O5 118.50(16) . 4_575 ?
O16 Cs3 O16 76.07(13) . 4_575 ?
O16 Cs3 O10 85.49(18) . 4_575 ?
O16 Cs3 O4 99.42(17) . 3_766 ?
O16 Cs3 O4 95.60(18) . 2_756 ?
O16 Cs3 B1 95.58(19) . 4_575 ?
O10 Cs3 Cs1 159.32(13) 4_575 2_756 ?
O10 Cs3 P2 121.70(12) 4_575 2_756 ?
O10 Cs3 P3 22.17(12) 4_575 4_575 ?
O10 Cs3 O2 39.82(14) 4_575 4_575 ?
O10 Cs3 O8 99.27(15) 4_575 4_576 ?
O10 Cs3 O5 43.32(17) 4_575 4_575 ?
O10 Cs3 O16 41.67(15) 4_575 4_575 ?
O10 Cs3 O4 142.00(17) 4_575 2_756 ?
O10 Cs3 O4 123.14(16) 4_575 3_766 ?
O10 Cs3 B1 23.96(19) 4_575 4_575 ?
O4 Cs3 Cs1 52.18(12) 3_766 2_756 ?
O4 Cs3 Cs1 45.16(13) 2_756 2_756 ?
O4 Cs3 P2 22.30(12) 2_756 2_756 ?
O4 Cs3 P2 111.23(13) 3_766 2_756 ?
O4 Cs3 P3 100.99(12) 3_766 4_575 ?
O4 Cs3 P3 163.61(12) 2_756 4_575 ?
O4 Cs3 O2 162.82(15) 3_766 4_575 ?
O4 Cs3 O2 102.92(15) 2_756 4_575 ?
O4 Cs3 O8 42.84(15) 2_756 4_576 ?
O4 Cs3 O8 135.09(15) 3_766 4_576 ?
O4 Cs3 O5 133.43(16) 3_766 4_575 ?
O4 Cs3 O5 106.92(16) 2_756 4_575 ?
O4 Cs3 O16 84.30(15) 3_766 4_575 ?
O4 Cs3 O16 171.15(16) 2_756 4_575 ?
O4 Cs3 O4 94.26(18) 3_766 2_756 ?
O4 Cs3 B1 141.70(19) 3_766 4_575 ?
O4 Cs3 B1 119.16(19) 2_756 4_575 ?
B1 Cs3 Cs1 145.39(15) 4_575 2_756 ?
B1 Cs3 P2 97.98(15) 4_575 2_756 ?
B1 Cs3 P3 44.46(15) 4_575 4_575 ?
B1 Cs3 O8 76.41(18) 4_575 4_576 ?
B1 Cs3 O16 65.43(18) 4_575 4_575 ?
Cs1 P4 Cs1 64.57(3) 2_656 3_666 ?
O14 P4 Cs1 173.9(2) . 2_656 ?
O14 P4 Cs1 118.4(2) . 3_666 ?
O14 P4 O3 105.6(3) . 3_666 ?
O14 P4 O13 109.4(3) . 3_666 ?
O3 P4 Cs1 80.4(2) 3_666 2_656 ?
O3 P4 Cs1 55.5(2) 3_666 3_666 ?
O13 P4 Cs1 131.6(2) 3_666 3_666 ?
O13 P4 Cs1 68.6(2) 3_666 2_656 ?
O13 P4 O3 105.9(3) 3_666 3_666 ?
O15 P4 Cs1 54.6(2) . 3_666 ?
O15 P4 Cs1 59.9(2) . 2_656 ?
O15 P4 O14 116.7(3) . . ?
O15 P4 O3 108.9(3) . 3_666 ?
O15 P4 O13 109.7(4) . 3_666 ?
Cs1 P2 Cs1 58.37(3) 4_565 . ?
Cs3 P2 Cs1 116.31(5) 2_746 4_565 ?
Cs3 P2 Cs1 69.20(4) 2_746 . ?
O8 P2 Cs1 148.6(2) 3_766 4_565 ?
O8 P2 Cs1 140.0(3) 3_766 . ?
O8 P2 Cs3 70.9(3) 3_766 2_746 ?
O8 P2 O5 100.5(4) 3_766 . ?
O5 P2 Cs1 74.9(3) . . ?
O5 P2 Cs1 110.2(3) . 4_565 ?
O5 P2 Cs3 86.3(3) . 2_746 ?
O6 P2 Cs1 108.1(3) . . ?
O6 P2 Cs1 53.0(2) . 4_565 ?
O6 P2 Cs3 162.1(3) . 2_746 ?
O6 P2 O8 110.5(4) . 3_766 ?
O6 P2 O5 110.4(4) . . ?
O4 P2 Cs1 41.8(3) . . ?
O4 P2 Cs1 61.1(3) . 4_565 ?
O4 P2 Cs3 55.9(3) . 2_746 ?
O4 P2 O8 113.1(4) . 3_766 ?
O4 P2 O5 112.4(4) . . ?
O4 P2 O6 109.7(4) . . ?
Cs2 P3 Cs2 71.79(4) 4_576 . ?
Cs3 P3 Cs2 73.79(4) 4_576 4_576 ?
Cs3 P3 Cs2 108.98(5) 4_576 . ?
O11 P3 Cs2 65.5(3) . . ?
O11 P3 Cs2 77.0(3) . 4_576 ?
O11 P3 Cs3 150.3(3) . 4_576 ?
O9 P3 Cs2 125.6(3) . . ?
O9 P3 Cs2 162.5(3) . 4_576 ?
O9 P3 Cs3 96.3(2) . 4_576 ?
O9 P3 O11 110.6(4) . . ?
O16 P3 Cs2 79.4(3) . 4_576 ?
O16 P3 Cs2 45.2(3) . . ?
O16 P3 Cs3 68.7(3) . 4_576 ?
O16 P3 O11 110.6(4) . . ?
O16 P3 O9 110.9(4) . . ?
O16 P3 O10 109.1(4) . . ?
O10 P3 Cs2 124.2(3) . . ?
O10 P3 Cs2 53.3(3) . 4_576 ?
O10 P3 Cs3 50.9(3) . 4_576 ?
O10 P3 O11 106.2(4) . . ?
O10 P3 O9 109.3(4) . . ?
Cs1 P1 Cs1 61.67(3) 4_566 . ?
Cs1 P1 Cs2 160.55(6) 4_566 4_576 ?
Cs1 P1 Cs2 72.26(4) 4_566 2_646 ?
Cs2 P1 Cs1 76.92(4) 2_646 . ?
Cs2 P1 Cs1 125.12(5) 4_576 . ?
Cs2 P1 Cs2 90.96(4) 4_576 2_646 ?
O2 P1 Cs1 91.9(2) . . ?
O2 P1 Cs1 145.6(2) . 4_566 ?
O2 P1 Cs2 125.7(2) . 2_646 ?
O2 P1 Cs2 53.0(2) . 4_576 ?
O12 P1 Cs1 146.6(2) 1_556 . ?
O12 P1 Cs1 112.9(2) 1_556 4_566 ?
O12 P1 Cs2 50.3(2) 1_556 4_576 ?
O12 P1 Cs2 70.4(2) 1_556 2_646 ?
O12 P1 O2 101.3(3) 1_556 . ?
O1 P1 Cs1 34.2(2) . . ?
O1 P1 Cs1 55.0(2) . 4_566 ?
O1 P1 Cs2 118.5(3) . 4_576 ?
O1 P1 Cs2 43.2(2) . 2_646 ?
O1 P1 O2 114.9(3) . . ?
O1 P1 O12 113.6(3) . 1_556 ?
O1 P1 O7 109.0(3) . 1_556 ?
O7 P1 Cs1 95.1(2) 1_556 . ?
O7 P1 Cs1 57.2(2) 1_556 4_566 ?
O7 P1 Cs2 125.1(2) 1_556 2_646 ?
O7 P1 Cs2 132.5(2) 1_556 4_576 ?
O7 P1 O2 108.5(3) 1_556 . ?
O7 P1 O12 109.2(3) 1_556 1_556 ?
P4 O14 Cs2 130.0(3) . 2_645 ?
B3 O14 Cs2 92.4(4) . 2_645 ?
B3 O14 P4 132.4(5) . . ?
Cs2 O2 Cs3 88.87(13) 4_576 4_576 ?
P1 O2 Cs2 104.8(2) . 4_576 ?
P1 O2 Cs3 132.7(3) . 4_576 ?
B1 O2 Cs2 104.0(4) . 4_576 ?
B1 O2 Cs3 81.8(4) . 4_576 ?
B1 O2 P1 134.7(5) . . ?
Cs1 O3 Cs1 69.93(11) . 4_565 ?
P4 O3 Cs1 75.3(2) 3_666 4_565 ?
P4 O3 Cs1 101.0(3) 3_666 . ?
B1 O3 Cs1 116.8(5) . . ?
B1 O3 Cs1 134.1(5) . 4_565 ?
B1 O3 P4 137.5(6) . 3_666 ?
Cs2 O12 Cs2 108.64(15) 4_575 2_645 ?
P1 O12 Cs2 86.9(3) 1_554 2_645 ?
P1 O12 Cs2 107.9(3) 1_554 4_575 ?
B3 O12 Cs2 81.3(4) . 2_645 ?
B3 O12 Cs2 122.2(5) . 4_575 ?
B3 O12 P1 129.7(5) . 1_554 ?
Cs1 O1 Cs1 82.37(15) . 4_566 ?
Cs1 O1 Cs2 111.90(18) . 2_646 ?
Cs2 O1 Cs1 94.48(16) 2_646 4_566 ?
P1 O1 Cs1 129.6(3) . . ?
P1 O1 Cs1 102.1(3) . 4_566 ?
P1 O1 Cs2 117.6(3) . 2_646 ?
P2 O8 Cs3 85.2(3) 3_766 4_575 ?
B2 O8 Cs3 119.3(5) . 4_575 ?
B2 O8 P2 137.8(6) . 3_766 ?
P1 O7 Cs1 98.7(3) 1_554 4_565 ?
B2 O7 Cs1 112.3(5) . 4_565 ?
B2 O7 P1 143.3(6) . 1_554 ?
Cs1 O13 Cs2 81.90(13) 4_565 2_645 ?
P4 O13 Cs1 86.4(2) 3_666 4_565 ?
P4 O13 Cs2 112.9(3) 3_666 2_645 ?
B3 O13 Cs1 136.4(4) . 4_565 ?
B3 O13 Cs2 90.3(4) . 2_645 ?
B3 O13 P4 135.1(5) . 3_666 ?
Cs1 O15 Cs1 77.48(13) 2_656 3_666 ?
Cs2 O15 Cs1 95.74(17) . 3_666 ?
Cs2 O15 Cs1 110.48(18) . 2_656 ?
P4 O15 Cs1 96.5(3) . 2_656 ?
P4 O15 Cs1 103.4(3) . 3_666 ?
P4 O15 Cs2 149.8(3) . . ?
B3 O11 P3 134.1(6) . . ?
P2 O5 Cs3 122.4(3) . 4_576 ?
B1 O5 Cs3 88.1(5) . 4_576 ?
B1 O5 P2 130.6(6) . . ?
B2 O9 P3 145.4(6) . . ?
Cs2 O16 Cs3 142.86(19) . 4_576 ?
Cs3 O16 Cs2 98.99(17) . . ?
Cs3 O16 Cs3 86.47(15) . 4_576 ?
P3 O16 Cs2 115.9(3) . . ?
P3 O16 Cs3 89.0(3) . 4_576 ?
P3 O16 Cs3 125.2(3) . . ?
P2 O6 Cs1 105.8(3) . 4_565 ?
B2 O6 Cs1 102.6(5) . 4_565 ?
B2 O6 P2 148.9(6) . . ?
Cs3 O10 Cs2 94.04(17) 4_576 4_576 ?
P3 O10 Cs2 105.0(3) . 4_576 ?
P3 O10 Cs3 106.9(3) . 4_576 ?
B1 O10 Cs2 102.7(5) . 4_576 ?
B1 O10 Cs3 94.8(5) . 4_576 ?
B1 O10 P3 143.2(6) . . ?
Cs1 O4 Cs1 71.95(14) . 4_565 ?
Cs1 O4 Cs3 89.60(17) . 2_746 ?
Cs1 O4 Cs3 104.84(19) . 3_766 ?
Cs3 O4 Cs1 83.03(15) 3_766 4_565 ?
Cs3 O4 Cs1 158.0(2) 2_746 4_565 ?
Cs3 O4 Cs3 90.52(17) 3_766 2_746 ?
P2 O4 Cs1 120.5(4) . . ?
P2 O4 Cs1 97.9(3) . 4_565 ?
P2 O4 Cs3 132.8(4) . 3_766 ?
P2 O4 Cs3 101.8(3) . 2_746 ?
O14 B3 Cs2 65.1(4) . 2_645 ?
O12 B3 Cs2 76.5(4) . 2_645 ?
O12 B3 O14 106.6(6) . . ?
O12 B3 O13 109.5(7) . . ?
O12 B3 O11 109.5(7) . . ?
O13 B3 Cs2 67.2(4) . 2_645 ?
O13 B3 O14 109.2(7) . . ?
O11 B3 Cs2 172.9(5) . 2_645 ?
O11 B3 O14 108.8(7) . . ?
O11 B3 O13 113.0(7) . . ?
Cs3 B1 Cs2 78.27(18) 4_576 4_576 ?
O2 B1 Cs2 54.4(4) . 4_576 ?
O2 B1 Cs3 74.1(4) . 4_576 ?
O3 B1 Cs2 106.2(5) . 4_576 ?
O3 B1 Cs3 171.9(5) . 4_576 ?
O3 B1 O2 114.0(7) . . ?
O3 B1 O5 108.3(7) . . ?
O3 B1 O10 115.3(7) . . ?
O5 B1 Cs2 145.3(5) . 4_576 ?
O5 B1 Cs3 67.9(4) . 4_576 ?
O5 B1 O2 106.7(7) . . ?
O5 B1 O10 110.4(7) . . ?
O10 B1 Cs2 55.9(4) . 4_576 ?
O10 B1 Cs3 61.3(4) . 4_576 ?
O10 B1 O2 101.7(7) . . ?
O8 B2 Cs1 123.4(6) . 4_565 ?
O8 B2 O7 106.4(7) . . ?
O8 B2 O9 108.4(7) . . ?
O8 B2 O6 110.7(7) . . ?
O7 B2 Cs1 47.6(4) . 4_565 ?
O9 B2 Cs1 127.7(5) . 4_565 ?
O9 B2 O7 113.8(7) . . ?
O9 B2 O6 113.6(7) . . ?
O6 B2 Cs1 56.2(4) . 4_565 ?
O6 B2 O7 103.7(7) . . ?

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
Cs1 P4 O14 Cs2 -93.0(3) 3_666 . . 2_645 ?
Cs1 P4 O14 B3 119.7(7) 3_666 . . . ?
Cs1 P4 O15 Cs1 78.63(18) 3_666 . . 2_656 ?
Cs1 P4 O15 Cs1 -78.63(18) 2_656 . . 3_666 ?
Cs1 P4 O15 Cs2 153.4(8) 2_656 . . . ?
Cs1 P4 O15 Cs2 -127.9(8) 3_666 . . . ?
Cs1 P2 O5 Cs3 168.1(3) . . . 4_576 ?
Cs1 P2 O5 Cs3 -144.6(2) 4_565 . . 4_576 ?
Cs1 P2 O5 B1 -25.1(8) 4_565 . . . ?
Cs1 P2 O5 B1 -72.4(7) . . . . ?
Cs1 P2 O6 Cs1 -20.3(3) . . . 4_565 ?
Cs1 P2 O6 B2 135.1(11) . . . . ?
Cs1 P2 O6 B2 155.4(12) 4_565 . . . ?
Cs1 P2 O4 Cs1 73.7(3) . . . 4_565 ?
Cs1 P2 O4 Cs1 -73.7(3) 4_565 . . . ?
Cs1 P2 O4 Cs3 -170.3(3) 4_565 . . 2_746 ?
Cs1 P2 O4 Cs3 161.5(7) . . . 3_766 ?
Cs1 P2 O4 Cs3 -96.6(4) . . . 2_746 ?
Cs1 P2 O4 Cs3 87.8(4) 4_565 . . 3_766 ?
Cs1 P1 O2 Cs2 134.13(16) . . . 4_576 ?
Cs1 P1 O2 Cs2 171.6(2) 4_566 . . 4_576 ?
Cs1 P1 O2 Cs3 -85.8(5) 4_566 . . 4_576 ?
Cs1 P1 O2 Cs3 -123.3(3) . . . 4_576 ?
Cs1 P1 O2 B1 6.4(7) . . . . ?
Cs1 P1 O2 B1 43.8(9) 4_566 . . . ?
Cs1 P1 O1 Cs1 -90.1(4) 4_566 . . . ?
Cs1 P1 O1 Cs1 90.1(4) . . . 4_566 ?
Cs1 P1 O1 Cs2 -168.2(6) . . . 2_646 ?
Cs1 P1 O1 Cs2 101.7(3) 4_566 . . 2_646 ?
Cs1 O3 B1 Cs2 -126.3(3) . . . 4_576 ?
Cs1 O3 B1 Cs2 146.3(4) 4_565 . . 4_576 ?
Cs1 O3 B1 O2 -68.5(7) . . . . ?
Cs1 O3 B1 O2 -155.9(4) 4_565 . . . ?
Cs1 O3 B1 O5 50.0(7) . . . . ?
Cs1 O3 B1 O5 -37.3(9) 4_565 . . . ?
Cs1 O3 B1 O10 86.9(8) 4_565 . . . ?
Cs1 O3 B1 O10 174.3(5) . . . . ?
Cs1 O7 B2 O8 120.6(6) 4_565 . . . ?
Cs1 O7 B2 O9 -120.1(6) 4_565 . . . ?
Cs1 O7 B2 O6 3.8(7) 4_565 . . . ?
Cs1 O13 B3 Cs2 78.6(5) 4_565 . . 2_645 ?
Cs1 O13 B3 O14 129.5(6) 4_565 . . . ?
Cs1 O13 B3 O12 13.2(10) 4_565 . . . ?
Cs1 O13 B3 O11 -109.2(7) 4_565 . . . ?
Cs1 O6 B2 O8 -117.1(6) 4_565 . . . ?
Cs1 O6 B2 O7 -3.4(6) 4_565 . . . ?
Cs1 O6 B2 O9 120.7(6) 4_565 . . . ?
Cs2 P3 O11 B3 155.2(9) . . . . ?
Cs2 P3 O11 B3 -129.1(8) 4_576 . . . ?
Cs2 P3 O9 B2 47.6(16) 4_576 . . . ?
Cs2 P3 O9 B2 -139.2(9) . . . . ?
Cs2 P3 O16 Cs2 -74.8(2) 4_576 . . . ?
Cs2 P3 O16 Cs3 76.58(10) 4_576 . . 4_576 ?
Cs2 P3 O16 Cs3 161.5(4) 4_576 . . . ?
Cs2 P3 O16 Cs3 151.3(3) . . . 4_576 ?
Cs2 P3 O16 Cs3 -123.7(5) . . . . ?
Cs2 P3 O10 Cs2 11.7(4) . . . 4_576 ?
Cs2 P3 O10 Cs3 -87.4(3) . . . 4_576 ?
Cs2 P3 O10 Cs3 -99.1(3) 4_576 . . 4_576 ?
Cs2 P3 O10 B1 149.2(9) . . . . ?
Cs2 P3 O10 B1 137.5(12) 4_576 . . . ?
Cs2 P1 O2 Cs2 58.9(3) 2_646 . . 4_576 ?
Cs2 P1 O2 Cs3 102.5(4) 4_576 . . 4_576 ?
Cs2 P1 O2 Cs3 161.45(18) 2_646 . . 4_576 ?
Cs2 P1 O2 B1 -68.9(8) 2_646 . . . ?
Cs2 P1 O2 B1 -127.8(8) 4_576 . . . ?
Cs2 P1 O1 Cs1 -101.7(3) 2_646 . . 4_566 ?
Cs2 P1 O1 Cs1 168.2(6) 2_646 . . . ?
Cs2 P1 O1 Cs1 -158.42(9) 4_576 . . 4_566 ?
Cs2 P1 O1 Cs1 111.5(3) 4_576 . . . ?
Cs2 P1 O1 Cs2 -56.7(4) 4_576 . . 2_646 ?
Cs2 O14 B3 O12 66.0(6) 2_645 . . . ?
Cs2 O14 B3 O13 -52.1(6) 2_645 . . . ?
Cs2 O14 B3 O11 -176.0(6) 2_645 . . . ?
Cs2 O2 B1 Cs3 86.76(19) 4_576 . . 4_576 ?
Cs2 O2 B1 O3 -93.3(7) 4_576 . . . ?
Cs2 O2 B1 O5 147.2(5) 4_576 . . . ?
Cs2 O2 B1 O10 31.5(6) 4_576 . . . ?
Cs2 O12 B3 Cs2 106.6(4) 4_575 . . 2_645 ?
Cs2 O12 B3 O14 48.2(8) 4_575 . . . ?
Cs2 O12 B3 O14 -58.4(5) 2_645 . . . ?
Cs2 O12 B3 O13 59.6(5) 2_645 . . . ?
Cs2 O12 B3 O13 166.2(4) 4_575 . . . ?
Cs2 O12 B3 O11 -69.4(7) 4_575 . . . ?
Cs2 O12 B3 O11 -176.0(6) 2_645 . . . ?
Cs2 O13 B3 O14 50.9(5) 2_645 . . . ?
Cs2 O13 B3 O12 -65.4(6) 2_645 . . . ?
Cs2 O13 B3 O11 172.2(6) 2_645 . . . ?
Cs2 O10 B1 Cs3 -95.2(2) 4_576 . . 4_576 ?
Cs2 O10 B1 O2 -30.9(6) 4_576 . . . ?
Cs2 O10 B1 O3 93.0(6) 4_576 . . . ?
Cs2 O10 B1 O5 -143.9(5) 4_576 . . . ?
Cs3 P2 O5 Cs3 98.7(3) 2_746 . . 4_576 ?
Cs3 P2 O5 B1 -141.9(7) 2_746 . . . ?
Cs3 P2 O6 Cs1 57.9(9) 2_746 . . 4_565 ?
Cs3 P2 O6 B2 -146.7(8) 2_746 . . . ?
Cs3 P2 O4 Cs1 96.6(4) 2_746 . . . ?
Cs3 P2 O4 Cs1 170.3(3) 2_746 . . 4_565 ?
Cs3 P2 O4 Cs3 -101.9(5) 2_746 . . 3_766 ?
Cs3 P3 O11 B3 -119.3(7) 4_576 . . . ?
Cs3 P3 O9 B2 102.0(10) 4_576 . . . ?
Cs3 P3 O16 Cs2 -151.3(3) 4_576 . . . ?
Cs3 P3 O16 Cs3 84.9(3) 4_576 . . . ?
Cs3 P3 O10 Cs2 99.1(3) 4_576 . . 4_576 ?
Cs3 P3 O10 B1 -123.5(12) 4_576 . . . ?
Cs3 O2 B1 Cs2 -86.76(19) 4_576 . . 4_576 ?
Cs3 O2 B1 O3 179.9(7) 4_576 . . . ?
Cs3 O2 B1 O5 60.5(5) 4_576 . . . ?
Cs3 O2 B1 O10 -55.3(5) 4_576 . . . ?
Cs3 O8 B2 Cs1 116.2(4) 4_575 . . 4_565 ?
Cs3 O8 B2 O7 66.6(8) 4_575 . . . ?
Cs3 O8 B2 O9 -56.2(8) 4_575 . . . ?
Cs3 O8 B2 O6 178.6(5) 4_575 . . . ?
Cs3 O5 B1 Cs2 -13.8(9) 4_576 . . 4_576 ?
Cs3 O5 B1 O2 -64.5(6) 4_576 . . . ?
Cs3 O5 B1 O3 172.3(6) 4_576 . . . ?
Cs3 O5 B1 O10 45.2(6) 4_576 . . . ?
Cs3 O10 B1 Cs2 95.2(2) 4_576 . . 4_576 ?
Cs3 O10 B1 O2 64.4(5) 4_576 . . . ?
Cs3 O10 B1 O3 -171.7(6) 4_576 . . . ?
Cs3 O10 B1 O5 -48.6(6) 4_576 . . . ?
P4 O14 B3 Cs2 155.6(7) . . . 2_645 ?
P4 O14 B3 O12 -138.4(6) . . . . ?
P4 O14 B3 O13 103.4(8) . . . . ?
P4 O14 B3 O11 -20.4(10) . . . . ?
P4 O3 B1 Cs2 24.0(9) 3_666 . . 4_576 ?
P4 O3 B1 O2 81.8(10) 3_666 . . . ?
P4 O3 B1 O5 -159.6(6) 3_666 . . . ?
P4 O3 B1 O10 -35.4(12) 3_666 . . . ?
P4 O13 B3 Cs2 -123.9(7) 3_666 . . 2_645 ?
P4 O13 B3 O14 -73.0(9) 3_666 . . . ?
P4 O13 B3 O12 170.7(6) 3_666 . . . ?
P4 O13 B3 O11 48.4(10) 3_666 . . . ?
P2 O8 B2 Cs1 -125.3(7) 3_766 . . 4_565 ?
P2 O8 B2 O7 -174.9(7) 3_766 . . . ?
P2 O8 B2 O9 62.3(11) 3_766 . . . ?
P2 O8 B2 O6 -62.9(12) 3_766 . . . ?
P2 O5 B1 Cs2 -146.4(6) . . . 4_576 ?
P2 O5 B1 Cs3 -132.6(7) . . . 4_576 ?
P2 O5 B1 O2 162.9(6) . . . . ?
P2 O5 B1 O3 39.7(10) . . . . ?
P2 O5 B1 O10 -87.4(9) . . . . ?
P2 O6 B2 Cs1 -155.8(12) . . . 4_565 ?
P2 O6 B2 O8 87.1(13) . . . . ?
P2 O6 B2 O7 -159.2(9) . . . . ?
P2 O6 B2 O9 -35.1(15) . . . . ?
P3 O11 B3 O14 172.6(6) . . . . ?
P3 O11 B3 O12 -71.3(10) . . . . ?
P3 O11 B3 O13 51.1(11) . . . . ?
P3 O9 B2 Cs1 13.1(14) . . . 4_565 ?
P3 O9 B2 O8 -175.0(8) . . . . ?
P3 O9 B2 O7 66.9(12) . . . . ?
P3 O9 B2 O6 -51.6(13) . . . . ?
P3 O10 B1 Cs2 -138.0(11) . . . 4_576 ?
P3 O10 B1 Cs3 126.8(11) . . . 4_576 ?
P3 O10 B1 O2 -168.9(8) . . . . ?
P3 O10 B1 O3 -44.9(14) . . . . ?
P3 O10 B1 O5 78.1(12) . . . . ?
P1 O2 B1 Cs2 128.1(7) . . . 4_576 ?
P1 O2 B1 Cs3 -145.2(6) . . . 4_576 ?
P1 O2 B1 O3 34.8(11) . . . . ?
P1 O2 B1 O5 -84.7(8) . . . . ?
P1 O2 B1 O10 159.6(6) . . . . ?
P1 O12 B3 Cs2 -78.5(6) 1_554 . . 2_645 ?
P1 O12 B3 O14 -137.0(6) 1_554 . . . ?
P1 O12 B3 O13 -19.0(10) 1_554 . . . ?
P1 O12 B3 O11 105.5(8) 1_554 . . . ?
P1 O7 B2 Cs1 145.5(10) 1_554 . . 4_565 ?
P1 O7 B2 O8 -94.0(10) 1_554 . . . ?
P1 O7 B2 O9 25.3(13) 1_554 . . . ?
P1 O7 B2 O6 149.3(7) 1_554 . . . ?
O14 P4 O15 Cs1 -174.2(3) . . . 2_656 ?
O14 P4 O15 Cs1 107.2(3) . . . 3_666 ?
O14 P4 O15 Cs2 -20.8(8) . . . . ?
O2 P1 O1 Cs1 141.8(3) . . . 4_566 ?
O2 P1 O1 Cs1 51.8(5) . . . . ?
O2 P1 O1 Cs2 -116.5(3) . . . 2_646 ?
O3 P4 O14 Cs2 -34.1(4) 3_666 . . 2_645 ?
O3 P4 O14 B3 178.6(7) 3_666 . . . ?
O3 P4 O15 Cs1 66.3(3) 3_666 . . 2_656 ?
O3 P4 O15 Cs1 -12.3(4) 3_666 . . 3_666 ?
O3 P4 O15 Cs2 -140.2(6) 3_666 . . . ?
O12 P1 O2 Cs2 -14.9(3) 1_556 . . 4_576 ?
O12 P1 O2 Cs3 87.6(4) 1_556 . . 4_576 ?
O12 P1 O2 B1 -142.7(7) 1_556 . . . ?
O12 P1 O1 Cs1 167.7(3) 1_556 . . . ?
O12 P1 O1 Cs1 -102.2(3) 1_556 . . 4_566 ?
O12 P1 O1 Cs2 -0.5(4) 1_556 . . 2_646 ?
O1 P1 O2 Cs2 108.0(3) . . . 4_576 ?
O1 P1 O2 Cs3 -149.5(4) . . . 4_576 ?
O1 P1 O2 B1 -19.8(8) . . . . ?
O8 P2 O5 Cs3 28.9(4) 3_766 . . 4_576 ?
O8 P2 O5 B1 148.3(8) 3_766 . . . ?
O8 P2 O6 Cs1 149.3(3) 3_766 . . 4_565 ?
O8 P2 O6 B2 -55.3(12) 3_766 . . . ?
O8 P2 O4 Cs1 -145.6(3) 3_766 . . 4_565 ?
O8 P2 O4 Cs1 140.7(3) 3_766 . . . ?
O8 P2 O4 Cs3 44.1(4) 3_766 . . 2_746 ?
O8 P2 O4 Cs3 -57.7(6) 3_766 . . 3_766 ?
O7 P1 O2 Cs2 -129.8(3) 1_556 . . 4_576 ?
O7 P1 O2 Cs3 -27.3(5) 1_556 . . 4_576 ?
O7 P1 O2 B1 102.4(7) 1_556 . . . ?
O7 P1 O1 Cs1 -70.2(5) 1_556 . . . ?
O7 P1 O1 Cs1 19.8(3) 1_556 . . 4_566 ?
O7 P1 O1 Cs2 121.5(3) 1_556 . . 2_646 ?
O13 P4 O14 Cs2 79.5(4) 3_666 . . 2_645 ?
O13 P4 O14 B3 -67.9(8) 3_666 . . . ?
O13 P4 O15 Cs1 -49.1(3) 3_666 . . 2_656 ?
O13 P4 O15 Cs1 -127.7(3) 3_666 . . 3_666 ?
O13 P4 O15 Cs2 104.3(7) 3_666 . . . ?
O15 P4 O14 Cs2 -155.3(3) . . . 2_645 ?
O15 P4 O14 B3 57.4(8) . . . . ?
O11 P3 O9 B2 -65.3(11) . . . . ?
O11 P3 O16 Cs2 -3.1(5) . . . . ?
O11 P3 O16 Cs3 148.2(3) . . . 4_576 ?
O11 P3 O16 Cs3 -126.9(4) . . . . ?
O11 P3 O10 Cs2 -59.3(4) . . . 4_576 ?
O11 P3 O10 Cs3 -158.4(3) . . . 4_576 ?
O11 P3 O10 B1 78.1(11) . . . . ?
O5 P2 O6 Cs1 -100.5(3) . . . 4_565 ?
O5 P2 O6 B2 54.9(12) . . . . ?
O5 P2 O4 Cs1 101.5(3) . . . 4_565 ?
O5 P2 O4 Cs1 27.8(5) . . . . ?
O5 P2 O4 Cs3 -170.7(4) . . . 3_766 ?
O5 P2 O4 Cs3 -68.8(4) . . . 2_746 ?
O9 P3 O11 B3 34.4(9) . . . . ?
O9 P3 O16 Cs2 119.9(3) . . . . ?
O9 P3 O16 Cs3 -88.7(3) . . . 4_576 ?
O9 P3 O16 Cs3 -3.8(5) . . . . ?
O9 P3 O10 Cs2 -178.6(3) . . . 4_576 ?
O9 P3 O10 Cs3 82.3(4) . . . 4_576 ?
O9 P3 O10 B1 -41.1(11) . . . . ?
O16 P3 O11 B3 157.7(8) . . . . ?
O16 P3 O9 B2 171.6(10) . . . . ?
O16 P3 O10 Cs2 59.9(4) . . . 4_576 ?
O16 P3 O10 Cs3 -39.1(4) . . . 4_576 ?
O16 P3 O10 B1 -162.6(10) . . . . ?
O6 P2 O5 Cs3 -87.8(4) . . . 4_576 ?
O6 P2 O5 B1 31.6(8) . . . . ?
O6 P2 O4 Cs1 -95.4(4) . . . . ?
O6 P2 O4 Cs1 -21.7(4) . . . 4_565 ?
O6 P2 O4 Cs3 66.1(5) . . . 3_766 ?
O6 P2 O4 Cs3 168.0(3) . . . 2_746 ?
O10 P3 O11 B3 -84.1(9) . . . . ?
O10 P3 O9 B2 51.3(11) . . . . ?
O10 P3 O16 Cs2 -119.7(4) . . . . ?
O10 P3 O16 Cs3 31.7(4) . . . 4_576 ?
O10 P3 O16 Cs3 116.6(4) . . . . ?
O4 P2 O5 Cs3 149.3(4) . . . 4_576 ?
O4 P2 O5 B1 -91.2(8) . . . . ?
O4 P2 O6 Cs1 23.9(4) . . . 4_565 ?
O4 P2 O6 B2 179.3(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_1
_database_code_depnum_ccdc_archive 'CCDC 2129537'
loop_
_audit_author_name
_audit_author_address
'Zhang Ruonan'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-12-17 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_audit_creation_date             2021-01-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B2 F4 O5 P Rb3'
_chemical_formula_sum            'B2 F4 O5 P Rb3'
_chemical_formula_weight         465.00
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.3447(6)
_cell_length_b                   10.3803(8)
_cell_length_c                   12.3628(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.699(3)
_cell_angle_gamma                90
_cell_volume                     939.37(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2900
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.357
_cell_measurement_theta_min      3.926
_shelx_estimated_absorpt_T_max   0.543
_shelx_estimated_absorpt_T_min   0.268
_exptl_absorpt_coefficient_mu    15.794
_exptl_absorpt_correction_T_max  0.4891
_exptl_absorpt_correction_T_min  0.3118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0992 before and 0.0757 after correction. The Ratio of minimum to maximum transmission is 0.6375. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   face-index
_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    3.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 1.00 0.0300
1.00 0.00 -1.00 0.0300
1.00 1.00 -1.00 0.0450
1.00 1.00 1.00 0.0170
0.00 0.00 -1.00 0.0330
0.00 0.00 1.00 0.0050
0.00 -1.00 -1.00 0.0220
0.00 1.00 1.00 0.0180
0.00 -1.00 1.00 0.0050
0.00 1.00 -1.00 0.0550
1.00 -1.00 1.00 0.0150
-1.00 1.00 -1.00 0.0520
-1.00 0.00 -1.00 0.0460
-1.00 -1.00 0.00 0.0260
0.00 -1.00 0.00 0.0130

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.044
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1172
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25049
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         2.566
_diffrn_ambient_temperature      298.0
_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 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'PHOTON III C28 detector'
_diffrn_measurement_method       'φ and ω 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_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1759
_reflns_number_total             2168
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       0.0036(5)
_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   1.039
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2168
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.039
_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)+(0.0230P)²+0.9510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0760
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.26400(7) 0.52406(5) 0.35178(4) 0.02646(15) Uani 1 1 d . . . . .
Rb2 Rb -0.39562(7) 0.66305(5) 0.91191(4) 0.02817(15) Uani 1 1 d . . . . .
Rb3 Rb 0.91373(7) 0.29079(5) 0.92677(4) 0.02781(15) Uani 1 1 d . . . . .
B1 B 0.3689(7) 0.3793(5) 0.8160(4) 0.0182(10) Uani 1 1 d . . . . .
B2 B 0.2491(7) 0.4769(5) 0.6373(4) 0.0199(11) Uani 1 1 d . . . . .
P1 P 0.12648(17) 0.57545(12) 0.82141(10) 0.0224(3) Uani 1 1 d . . . . .
O1 O 0.1148(4) 0.5455(3) 0.6962(3) 0.0243(7) Uani 1 1 d . . . . .
O2 O -0.0589(5) 0.5592(3) 0.8596(3) 0.0257(8) Uani 1 1 d . . . . .
O3 O 0.2151(5) 0.7019(3) 0.8445(3) 0.0352(9) Uani 1 1 d . . . . .
O4 O 0.2545(5) 0.4652(4) 0.8728(3) 0.0329(9) Uani 1 1 d . . . . .
O5 O 0.3763(5) 0.4051(3) 0.7052(3) 0.0282(8) Uani 1 1 d . . . . .
F1 F 0.3426(4) 0.5687(3) 0.5765(2) 0.0314(7) Uani 1 1 d . . . . .
F2 F 0.1518(5) 0.3977(3) 0.5588(3) 0.0356(7) Uani 1 1 d . . . . .
F3 F 0.3075(5) 0.2514(3) 0.8343(3) 0.0478(10) Uani 1 1 d . . . . .
F4 F 0.5474(4) 0.3856(3) 0.8695(3) 0.0367(8) 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
Rb1 B2 3.568(5) 3_666 ?
Rb1 P1 3.5876(13) 3_566 ?
Rb1 O1 2.888(3) 3_566 ?
Rb1 O2 3.034(4) 3_566 ?
Rb1 O3 2.868(4) 4_575 ?
Rb1 O5 2.885(4) 3_666 ?
Rb1 F1 2.829(3) . ?
Rb1 F1 3.105(3) 3_666 ?
Rb1 F2 3.430(3) 3_566 ?
Rb1 F2 3.048(3) . ?
Rb1 F3 2.888(3) 4_565 ?
Rb1 F4 3.302(3) 3_666 ?
Rb2 B1 3.383(5) 3_567 ?
Rb2 B2 3.500(5) 2_556 ?
Rb2 O2 2.821(3) . ?
Rb2 O3 2.939(4) 1_455 ?
Rb2 O4 3.079(3) 3_567 ?
Rb2 O4 3.295(4) 1_455 ?
Rb2 O5 2.909(4) 2_556 ?
Rb2 F2 3.027(3) 2_556 ?
Rb2 F3 3.274(4) 3_567 ?
Rb2 F3 3.294(4) 2_556 ?
Rb2 F4 2.951(3) 1_455 ?
Rb2 F4 3.048(3) 3_567 ?
Rb3 B2 3.538(5) 2_646 ?
Rb3 P1 3.4434(14) 3_667 ?
Rb3 O1 2.964(3) 2_646 ?
Rb3 O2 3.174(4) 3_667 ?
Rb3 O2 2.919(3) 1_655 ?
Rb3 O3 3.055(4) 3_667 ?
Rb3 O3 3.532(4) 2_646 ?
Rb3 O4 3.203(4) 1_655 ?
Rb3 F1 2.975(3) 2_646 ?
Rb3 F2 3.014(3) 4_666 ?
Rb3 F3 3.222(4) 1_655 ?
Rb3 F4 2.898(3) . ?
B1 O4 1.446(6) . ?
B1 O5 1.400(6) . ?
B1 F3 1.426(6) . ?
B1 F4 1.421(6) . ?
B2 O1 1.458(6) . ?
B2 O5 1.417(6) . ?
B2 F1 1.423(6) . ?
B2 F2 1.419(6) . ?
P1 O1 1.574(3) . ?
P1 O2 1.487(4) . ?
P1 O3 1.482(4) . ?
P1 O4 1.581(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
B2 Rb1 P1 140.50(9) 3_666 3_566 ?
O1 Rb1 B2 162.32(11) 3_566 3_666 ?
O1 Rb1 P1 25.32(7) 3_566 3_566 ?
O1 Rb1 O2 49.45(9) 3_566 3_566 ?
O1 Rb1 F1 147.07(9) 3_566 3_666 ?
O1 Rb1 F2 75.09(9) 3_566 . ?
O1 Rb1 F2 42.03(8) 3_566 3_566 ?
O1 Rb1 F4 111.30(8) 3_566 3_666 ?
O2 Rb1 B2 117.22(11) 3_566 3_666 ?
O2 Rb1 P1 24.14(7) 3_566 3_566 ?
O2 Rb1 F1 122.85(9) 3_566 3_666 ?
O2 Rb1 F2 116.83(9) 3_566 . ?
O2 Rb1 F2 87.29(8) 3_566 3_566 ?
O2 Rb1 F4 65.13(8) 3_566 3_666 ?
O3 Rb1 B2 97.27(11) 4_575 3_666 ?
O3 Rb1 P1 100.08(8) 4_575 3_566 ?
O3 Rb1 O1 97.21(10) 4_575 3_566 ?
O3 Rb1 O2 101.74(11) 4_575 3_566 ?
O3 Rb1 O5 81.61(10) 4_575 3_666 ?
O3 Rb1 F1 115.31(10) 4_575 3_666 ?
O3 Rb1 F2 114.29(10) 4_575 . ?
O3 Rb1 F2 70.29(9) 4_575 3_566 ?
O3 Rb1 F3 173.92(12) 4_575 4_565 ?
O3 Rb1 F4 75.66(10) 4_575 3_666 ?
O5 Rb1 B2 22.31(11) 3_666 3_666 ?
O5 Rb1 P1 129.12(7) 3_666 3_566 ?
O5 Rb1 O1 154.10(10) 3_666 3_566 ?
O5 Rb1 O2 105.21(10) 3_666 3_566 ?
O5 Rb1 F1 45.52(8) 3_666 3_666 ?
O5 Rb1 F2 129.10(9) 3_666 . ?
O5 Rb1 F2 151.15(9) 3_666 3_566 ?
O5 Rb1 F3 97.19(11) 3_666 4_565 ?
O5 Rb1 F4 43.16(8) 3_666 3_666 ?
F1 Rb1 B2 23.33(10) 3_666 3_666 ?
F1 Rb1 B2 80.79(11) . 3_666 ?
F1 Rb1 P1 139.53(6) 3_666 3_566 ?
F1 Rb1 P1 136.22(7) . 3_566 ?
F1 Rb1 O1 110.98(9) . 3_566 ?
F1 Rb1 O2 160.00(9) . 3_566 ?
F1 Rb1 O3 83.30(10) . 4_575 ?
F1 Rb1 O5 94.64(9) . 3_666 ?
F1 Rb1 F1 70.14(10) . 3_666 ?
F1 Rb1 F2 45.05(8) . . ?
F1 Rb1 F2 76.11(8) . 3_566 ?
F1 Rb1 F2 144.46(8) 3_666 3_566 ?
F1 Rb1 F3 102.75(10) . 4_565 ?
F1 Rb1 F4 83.15(7) 3_666 3_666 ?
F1 Rb1 F4 134.55(8) . 3_666 ?
F2 Rb1 B2 154.79(10) 3_566 3_666 ?
F2 Rb1 B2 107.81(11) . 3_666 ?
F2 Rb1 P1 64.61(5) 3_566 3_566 ?
F2 Rb1 P1 96.85(6) . 3_566 ?
F2 Rb1 F1 86.34(8) . 3_666 ?
F2 Rb1 F2 61.45(10) . 3_566 ?
F2 Rb1 F4 168.02(8) . 3_666 ?
F3 Rb1 B2 83.29(11) 4_565 3_666 ?
F3 Rb1 P1 76.00(8) 4_565 3_566 ?
F3 Rb1 O1 81.25(10) 4_565 3_566 ?
F3 Rb1 O2 72.76(10) 4_565 3_566 ?
F3 Rb1 F1 66.94(9) 4_565 3_666 ?
F3 Rb1 F2 71.09(10) 4_565 . ?
F3 Rb1 F2 111.44(10) 4_565 3_566 ?
F3 Rb1 F4 99.36(10) 4_565 3_666 ?
F4 Rb1 B2 62.94(10) 3_666 3_666 ?
F4 Rb1 P1 87.50(6) 3_666 3_566 ?
F4 Rb1 F2 130.17(8) 3_666 3_566 ?
B1 Rb2 B2 107.47(12) 3_567 2_556 ?
O2 Rb2 B1 101.39(11) . 3_567 ?
O2 Rb2 B2 91.61(12) . 2_556 ?
O2 Rb2 O3 146.94(11) . 1_455 ?
O2 Rb2 O4 114.59(9) . 1_455 ?
O2 Rb2 O4 78.07(10) . 3_567 ?
O2 Rb2 O5 97.85(10) . 2_556 ?
O2 Rb2 F2 79.27(10) . 2_556 ?
O2 Rb2 F3 69.67(9) . 2_556 ?
O2 Rb2 F3 102.41(10) . 3_567 ?
O2 Rb2 F4 72.58(9) . 1_455 ?
O2 Rb2 F4 122.06(9) . 3_567 ?
O3 Rb2 B1 106.00(12) 1_455 3_567 ?
O3 Rb2 B2 97.41(11) 1_455 2_556 ?
O3 Rb2 O4 123.73(11) 1_455 3_567 ?
O3 Rb2 O4 46.76(9) 1_455 1_455 ?
O3 Rb2 F2 118.40(9) 1_455 2_556 ?
O3 Rb2 F3 87.71(11) 1_455 2_556 ?
O3 Rb2 F3 110.23(11) 1_455 3_567 ?
O3 Rb2 F4 81.73(10) 1_455 3_567 ?
O3 Rb2 F4 87.88(9) 1_455 1_455 ?
O4 Rb2 B1 92.64(11) 1_455 3_567 ?
O4 Rb2 B1 25.30(11) 3_567 3_567 ?
O4 Rb2 B2 117.78(12) 3_567 2_556 ?
O4 Rb2 B2 143.33(11) 1_455 2_556 ?
O4 Rb2 O4 93.48(9) 3_567 1_455 ?
O4 Rb2 F3 147.31(10) 3_567 2_556 ?
O4 Rb2 F3 42.49(9) 3_567 3_567 ?
O5 Rb2 B1 127.32(11) 2_556 3_567 ?
O5 Rb2 B2 23.27(11) 2_556 2_556 ?
O5 Rb2 O3 80.01(10) 2_556 1_455 ?
O5 Rb2 O4 140.99(10) 2_556 3_567 ?
O5 Rb2 O4 122.32(9) 2_556 1_455 ?
O5 Rb2 F2 46.54(9) 2_556 2_556 ?
O5 Rb2 F3 103.24(9) 2_556 3_567 ?
O5 Rb2 F3 43.79(9) 2_556 2_556 ?
O5 Rb2 F4 140.04(9) 2_556 1_455 ?
O5 Rb2 F4 128.37(9) 2_556 3_567 ?
F2 Rb2 B1 89.99(10) 2_556 3_567 ?
F2 Rb2 B2 23.73(10) 2_556 2_556 ?
F2 Rb2 O4 164.98(9) 2_556 1_455 ?
F2 Rb2 O4 95.18(10) 2_556 3_567 ?
F2 Rb2 F3 66.33(8) 2_556 3_567 ?
F2 Rb2 F3 74.19(9) 2_556 2_556 ?
F2 Rb2 F4 106.43(9) 2_556 3_567 ?
F3 Rb2 B1 24.67(10) 3_567 3_567 ?
F3 Rb2 B1 162.85(11) 2_556 3_567 ?
F3 Rb2 B2 82.80(10) 3_567 2_556 ?
F3 Rb2 B2 59.58(11) 2_556 2_556 ?
F3 Rb2 O4 104.36(9) 2_556 1_455 ?
F3 Rb2 O4 113.59(9) 3_567 1_455 ?
F3 Rb2 F3 140.51(8) 3_567 2_556 ?
F4 Rb2 B1 92.61(10) 1_455 3_567 ?
F4 Rb2 B1 24.84(10) 3_567 3_567 ?
F4 Rb2 B2 156.75(11) 1_455 2_556 ?
F4 Rb2 B2 116.63(11) 3_567 2_556 ?
F4 Rb2 O4 71.90(8) 3_567 1_455 ?
F4 Rb2 O4 76.37(9) 1_455 3_567 ?
F4 Rb2 O4 42.94(8) 1_455 1_455 ?
F4 Rb2 O4 44.25(9) 3_567 3_567 ?
F4 Rb2 F2 151.70(9) 1_455 2_556 ?
F4 Rb2 F3 98.25(9) 1_455 2_556 ?
F4 Rb2 F3 116.66(9) 1_455 3_567 ?
F4 Rb2 F3 41.70(9) 3_567 3_567 ?
F4 Rb2 F3 168.27(9) 3_567 2_556 ?
F4 Rb2 F4 86.49(9) 1_455 3_567 ?
P1 Rb3 B2 121.41(9) 3_667 2_646 ?
P1 Rb3 O3 158.07(7) 3_667 2_646 ?
O1 Rb3 B2 23.90(11) 2_646 2_646 ?
O1 Rb3 P1 143.35(7) 2_646 3_667 ?
O1 Rb3 O2 148.54(9) 2_646 3_667 ?
O1 Rb3 O3 44.47(9) 2_646 2_646 ?
O1 Rb3 O3 118.80(9) 2_646 3_667 ?
O1 Rb3 O4 113.72(9) 2_646 1_655 ?
O1 Rb3 F1 46.29(8) 2_646 2_646 ?
O1 Rb3 F2 74.54(9) 2_646 4_666 ?
O1 Rb3 F3 74.75(9) 2_646 1_655 ?
O2 Rb3 B2 136.25(11) 3_667 2_646 ?
O2 Rb3 B2 147.71(11) 1_655 2_646 ?
O2 Rb3 P1 83.41(7) 1_655 3_667 ?
O2 Rb3 P1 25.55(6) 3_667 3_667 ?
O2 Rb3 O1 132.67(9) 1_655 2_646 ?
O2 Rb3 O2 75.04(11) 1_655 3_667 ?
O2 Rb3 O3 89.93(9) 1_655 2_646 ?
O2 Rb3 O3 105.85(10) 1_655 3_667 ?
O2 Rb3 O3 164.54(9) 3_667 2_646 ?
O2 Rb3 O4 47.78(9) 1_655 1_655 ?
O2 Rb3 O4 71.40(9) 3_667 1_655 ?
O2 Rb3 F1 142.58(9) 1_655 2_646 ?
O2 Rb3 F2 136.32(9) 1_655 4_666 ?
O2 Rb3 F3 96.16(9) 3_667 1_655 ?
O2 Rb3 F3 86.29(9) 1_655 1_655 ?
O3 Rb3 B2 96.05(11) 3_667 2_646 ?
O3 Rb3 B2 59.17(10) 2_646 2_646 ?
O3 Rb3 P1 25.48(7) 3_667 3_667 ?
O3 Rb3 O2 47.64(9) 3_667 3_667 ?
O3 Rb3 O3 143.71(12) 3_667 2_646 ?
O3 Rb3 O4 119.03(9) 3_667 1_655 ?
O3 Rb3 F3 133.37(10) 3_667 1_655 ?
O4 Rb3 B2 136.84(11) 1_655 2_646 ?
O4 Rb3 P1 94.98(7) 1_655 3_667 ?
O4 Rb3 O3 95.91(9) 1_655 2_646 ?
O4 Rb3 F3 42.12(9) 1_655 1_655 ?
F1 Rb3 B2 23.25(10) 2_646 2_646 ?
F1 Rb3 P1 102.94(6) 2_646 3_667 ?
F1 Rb3 O2 124.11(9) 2_646 3_667 ?
F1 Rb3 O3 70.39(8) 2_646 2_646 ?
F1 Rb3 O3 77.78(9) 2_646 3_667 ?
F1 Rb3 O4 159.98(9) 2_646 1_655 ?
F1 Rb3 F2 80.95(9) 2_646 4_666 ?
F1 Rb3 F3 118.84(8) 2_646 1_655 ?
F2 Rb3 B2 72.16(10) 4_666 2_646 ?
F2 Rb3 P1 82.03(7) 4_666 3_667 ?
F2 Rb3 O2 74.20(9) 4_666 3_667 ?
F2 Rb3 O3 74.05(10) 4_666 3_667 ?
F2 Rb3 O3 116.29(9) 4_666 2_646 ?
F2 Rb3 O4 92.93(9) 4_666 1_655 ?
F2 Rb3 F3 67.16(9) 4_666 1_655 ?
F3 Rb3 B2 95.78(11) 1_655 2_646 ?
F3 Rb3 P1 121.19(7) 1_655 3_667 ?
F3 Rb3 O3 78.96(9) 1_655 2_646 ?
F4 Rb3 B2 88.17(11) . 2_646 ?
F4 Rb3 P1 86.39(7) . 3_667 ?
F4 Rb3 O1 98.12(9) . 2_646 ?
F4 Rb3 O2 71.98(9) . 1_655 ?
F4 Rb3 O2 106.16(9) . 3_667 ?
F4 Rb3 O3 82.28(10) . 3_667 ?
F4 Rb3 O3 71.68(9) . 2_646 ?
F4 Rb3 O4 118.87(9) . 1_655 ?
F4 Rb3 F1 71.70(9) . 2_646 ?
F4 Rb3 F2 147.01(10) . 4_666 ?
F4 Rb3 F3 143.03(9) . 1_655 ?
Rb2 B1 Rb1 68.95(10) 2_546 3_666 ?
Rb2 B1 Rb1 66.68(9) 1_655 3_666 ?
Rb2 B1 Rb1 127.69(15) 3_567 3_666 ?
Rb2 B1 Rb2 133.70(14) 3_567 2_546 ?
Rb2 B1 Rb2 77.86(11) 3_567 1_655 ?
Rb2 B1 Rb2 135.62(16) 1_655 2_546 ?
O4 B1 Rb1 126.1(3) . 3_666 ?
O4 B1 Rb2 65.5(2) . 3_567 ?
O4 B1 Rb2 146.2(3) . 2_546 ?
O4 B1 Rb2 67.4(2) . 1_655 ?
O5 B1 Rb1 46.1(2) . 3_666 ?
O5 B1 Rb2 96.4(3) . 1_655 ?
O5 B1 Rb2 49.3(2) . 2_546 ?
O5 B1 Rb2 173.4(3) . 3_567 ?
O5 B1 O4 115.4(4) . . ?
O5 B1 F3 111.8(4) . . ?
O5 B1 F4 109.8(4) . . ?
F3 B1 Rb1 126.9(3) . 3_666 ?
F3 B1 Rb2 65.4(2) . 2_546 ?
F3 B1 Rb2 150.0(3) . 1_655 ?
F3 B1 Rb2 73.4(3) . 3_567 ?
F3 B1 O4 107.0(4) . . ?
F4 B1 Rb1 63.8(2) . 3_666 ?
F4 B1 Rb2 106.5(3) . 2_546 ?
F4 B1 Rb2 64.3(2) . 3_567 ?
F4 B1 Rb2 53.4(2) . 1_655 ?
F4 B1 O4 107.2(4) . . ?
F4 B1 F3 105.1(4) . . ?
Rb1 B2 Rb1 175.77(16) 3_666 3_566 ?
Rb2 B2 Rb1 108.98(14) 2_546 3_566 ?
Rb2 B2 Rb1 71.48(10) 2_546 3_666 ?
Rb2 B2 Rb3 157.15(17) 2_546 2_656 ?
Rb3 B2 Rb1 109.30(14) 2_656 3_666 ?
Rb3 B2 Rb1 72.00(10) 2_656 3_566 ?
O1 B2 Rb1 42.9(2) . 3_566 ?
O1 B2 Rb1 134.4(3) . 3_666 ?
O1 B2 Rb2 140.4(3) . 2_546 ?
O1 B2 Rb3 55.4(2) . 2_656 ?
O5 B2 Rb1 50.6(2) . 3_666 ?
O5 B2 Rb1 126.0(3) . 3_566 ?
O5 B2 Rb2 54.2(2) . 2_546 ?
O5 B2 Rb3 144.3(3) . 2_656 ?
O5 B2 O1 113.6(4) . . ?
O5 B2 F1 110.0(4) . . ?
O5 B2 F2 111.8(4) . . ?
F1 B2 Rb1 59.8(2) . 3_666 ?
F1 B2 Rb1 123.1(3) . 3_566 ?
F1 B2 Rb2 111.3(3) . 2_546 ?
F1 B2 Rb3 55.6(2) . 2_656 ?
F1 B2 O1 108.2(4) . . ?
F2 B2 Rb1 118.1(3) . 3_666 ?
F2 B2 Rb1 64.9(2) . 3_566 ?
F2 B2 Rb2 59.1(2) . 2_546 ?
F2 B2 Rb3 103.8(3) . 2_656 ?
F2 B2 O1 107.5(4) . . ?
F2 B2 F1 105.3(4) . . ?
Rb1 P1 Rb2 160.25(4) 3_566 1_655 ?
Rb1 P1 Rb3 71.40(3) 3_566 2_656 ?
Rb1 P1 Rb3 68.50(3) 3_566 1_455 ?
Rb2 P1 Rb3 96.24(3) 1_655 2_656 ?
Rb3 P1 Rb1 122.15(4) 3_667 3_566 ?
Rb3 P1 Rb2 77.15(3) 3_667 1_655 ?
Rb3 P1 Rb2 121.02(4) 1_455 1_655 ?
Rb3 P1 Rb3 139.72(4) 1_455 2_656 ?
Rb3 P1 Rb3 119.18(3) 3_667 2_656 ?
Rb3 P1 Rb3 86.13(3) 3_667 1_455 ?
O1 P1 Rb1 51.67(13) . 3_566 ?
O1 P1 Rb2 108.61(13) . 1_655 ?
O1 P1 Rb3 165.20(13) . 3_667 ?
O1 P1 Rb3 47.61(13) . 2_656 ?
O1 P1 Rb3 101.62(14) . 1_455 ?
O1 P1 O4 103.57(19) . . ?
O2 P1 Rb1 56.57(14) . 3_566 ?
O2 P1 Rb2 143.18(15) . 1_655 ?
O2 P1 Rb3 50.34(14) . 1_455 ?
O2 P1 Rb3 108.18(15) . 2_656 ?
O2 P1 Rb3 67.03(14) . 3_667 ?
O2 P1 O1 108.2(2) . . ?
O2 P1 O4 108.6(2) . . ?
O3 P1 Rb1 133.39(17) . 3_566 ?
O3 P1 Rb2 48.31(15) . 1_655 ?
O3 P1 Rb3 68.75(17) . 2_656 ?
O3 P1 Rb3 147.77(18) . 1_455 ?
O3 P1 Rb3 62.46(17) . 3_667 ?
O3 P1 O1 110.6(2) . . ?
O3 P1 O2 116.0(2) . . ?
O3 P1 O4 109.0(2) . . ?
O4 P1 Rb1 116.82(16) . 3_566 ?
O4 P1 Rb2 62.58(16) . 1_655 ?
O4 P1 Rb3 139.20(15) . 2_656 ?
O4 P1 Rb3 61.72(16) . 1_455 ?
O4 P1 Rb3 91.19(14) . 3_667 ?
Rb1 O1 Rb3 94.76(9) 3_566 2_656 ?
B2 O1 Rb1 117.1(3) . 3_566 ?
B2 O1 Rb3 100.7(3) . 2_656 ?
B2 O1 P1 127.1(3) . . ?
P1 O1 Rb1 103.01(15) . 3_566 ?
P1 O1 Rb3 109.29(17) . 2_656 ?
Rb1 O2 Rb3 164.98(12) 3_566 3_667 ?
Rb2 O2 Rb1 85.60(9) . 3_566 ?
Rb2 O2 Rb3 82.12(9) . 3_667 ?
Rb2 O2 Rb3 102.56(11) . 1_455 ?
Rb3 O2 Rb1 86.11(9) 1_455 3_566 ?
Rb3 O2 Rb3 104.96(10) 1_455 3_667 ?
P1 O2 Rb1 99.29(17) . 3_566 ?
P1 O2 Rb2 150.7(2) . . ?
P1 O2 Rb3 87.41(15) . 3_667 ?
P1 O2 Rb3 106.57(17) . 1_455 ?
Rb1 O3 Rb2 90.62(10) 4_576 1_655 ?
Rb1 O3 Rb3 78.09(9) 4_576 2_656 ?
Rb1 O3 Rb3 89.64(11) 4_576 3_667 ?
Rb2 O3 Rb3 118.93(12) 1_655 2_656 ?
Rb2 O3 Rb3 96.25(12) 1_655 3_667 ?
Rb3 O3 Rb3 142.46(13) 3_667 2_656 ?
P1 O3 Rb1 159.4(2) . 4_576 ?
P1 O3 Rb2 109.57(19) . 1_655 ?
P1 O3 Rb3 88.23(18) . 2_656 ?
P1 O3 Rb3 92.05(18) . 3_667 ?
Rb2 O4 Rb2 86.52(9) 3_567 1_655 ?
Rb2 O4 Rb3 77.82(9) 3_567 1_455 ?
Rb3 O4 Rb2 159.26(12) 1_455 1_655 ?
B1 O4 Rb2 89.2(2) . 3_567 ?
B1 O4 Rb2 88.7(3) . 1_655 ?
B1 O4 Rb3 104.4(3) . 1_455 ?
B1 O4 P1 126.9(3) . . ?
P1 O4 Rb2 92.21(17) . 1_655 ?
P1 O4 Rb2 143.85(19) . 3_567 ?
P1 O4 Rb3 92.52(17) . 1_455 ?
Rb1 O5 Rb2 90.89(9) 3_666 2_546 ?
B1 O5 Rb1 113.4(3) . 3_666 ?
B1 O5 Rb2 109.2(3) . 2_546 ?
B1 O5 B2 127.1(4) . . ?
B2 O5 Rb1 107.1(3) . 3_666 ?
B2 O5 Rb2 102.5(3) . 2_546 ?
Rb1 F1 Rb1 109.86(10) . 3_666 ?
Rb1 F1 Rb3 92.03(9) . 2_656 ?
Rb3 F1 Rb1 144.81(11) 2_656 3_666 ?
B2 F1 Rb1 96.9(3) . 3_666 ?
B2 F1 Rb1 109.9(3) . . ?
B2 F1 Rb3 101.2(3) . 2_656 ?
Rb1 F2 Rb1 118.55(10) . 3_566 ?
Rb2 F2 Rb1 104.41(10) 2_546 . ?
Rb2 F2 Rb1 133.27(11) 2_546 3_566 ?
Rb3 F2 Rb1 80.55(8) 4_465 3_566 ?
Rb3 F2 Rb1 90.55(8) 4_465 . ?
Rb3 F2 Rb2 81.59(8) 4_465 2_546 ?
B2 F2 Rb1 99.7(3) . . ?
B2 F2 Rb1 93.1(3) . 3_566 ?
B2 F2 Rb2 97.2(3) . 2_546 ?
B2 F2 Rb3 169.6(3) . 4_465 ?
Rb1 F3 Rb2 79.90(9) 4_566 2_546 ?
Rb1 F3 Rb2 102.19(10) 4_566 3_567 ?
Rb1 F3 Rb3 89.48(9) 4_566 1_455 ?
Rb2 F3 Rb2 157.34(13) 3_567 2_546 ?
Rb3 F3 Rb2 127.83(12) 1_455 2_546 ?
Rb3 F3 Rb2 74.83(9) 1_455 3_567 ?
B1 F3 Rb1 166.5(3) . 4_566 ?
B1 F3 Rb2 81.9(3) . 3_567 ?
B1 F3 Rb2 91.4(3) . 2_546 ?
B1 F3 Rb3 104.1(3) . 1_455 ?
Rb2 F4 Rb1 78.87(8) 1_655 3_666 ?
Rb2 F4 Rb1 171.95(12) 3_567 3_666 ?
Rb2 F4 Rb2 93.51(9) 1_655 3_567 ?
Rb3 F4 Rb1 81.64(8) . 3_666 ?
Rb3 F4 Rb2 99.95(9) . 1_655 ?
Rb3 F4 Rb2 97.29(9) . 3_567 ?
B1 F4 Rb1 93.5(3) . 3_666 ?
B1 F4 Rb2 103.9(3) . 1_655 ?
B1 F4 Rb2 90.9(3) . 3_567 ?
B1 F4 Rb3 154.3(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
Rb1 B1 O4 Rb2 -120.0(3) 3_666 . . 3_567 ?
Rb1 B1 O4 Rb2 -33.4(3) 3_666 . . 1_655 ?
Rb1 B1 O4 Rb3 162.8(2) 3_666 . . 1_455 ?
Rb1 B1 O4 P1 58.4(5) 3_666 . . . ?
Rb1 B1 O5 Rb2 99.7(2) 3_666 . . 2_546 ?
Rb1 B1 O5 B2 -136.8(6) 3_666 . . . ?
Rb1 B1 F3 Rb1 16.2(15) 3_666 . . 4_566 ?
Rb1 B1 F3 Rb2 125.0(3) 3_666 . . 3_567 ?
Rb1 B1 F3 Rb2 -33.2(3) 3_666 . . 2_546 ?
Rb1 B1 F3 Rb3 -162.9(2) 3_666 . . 1_455 ?
Rb1 B1 F4 Rb2 79.38(13) 3_666 . . 1_655 ?
Rb1 B1 F4 Rb2 173.21(13) 3_666 . . 3_567 ?
Rb1 B1 F4 Rb3 -77.9(6) 3_666 . . . ?
Rb1 B2 O1 Rb1 -175.4(2) 3_666 . . 3_566 ?
Rb1 B2 O1 Rb3 -101.0(2) 3_566 . . 2_656 ?
Rb1 B2 O1 Rb3 83.6(4) 3_666 . . 2_656 ?
Rb1 B2 O1 P1 134.7(5) 3_566 . . . ?
Rb1 B2 O1 P1 -40.8(6) 3_666 . . . ?
Rb1 B2 O5 Rb1 -176.75(18) 3_566 . . 3_666 ?
Rb1 B2 O5 Rb2 88.4(3) 3_566 . . 2_546 ?
Rb1 B2 O5 Rb2 -94.86(18) 3_666 . . 2_546 ?
Rb1 B2 O5 B1 -37.9(6) 3_566 . . . ?
Rb1 B2 O5 B1 138.9(5) 3_666 . . . ?
Rb1 B2 F1 Rb1 114.05(18) 3_666 . . . ?
Rb1 B2 F1 Rb1 -69.6(3) 3_566 . . . ?
Rb1 B2 F1 Rb1 176.3(2) 3_566 . . 3_666 ?
Rb1 B2 F1 Rb3 26.7(3) 3_566 . . 2_656 ?
Rb1 B2 F1 Rb3 -149.65(17) 3_666 . . 2_656 ?
Rb1 B2 F2 Rb1 -63.7(3) 3_666 . . . ?
Rb1 B2 F2 Rb1 119.66(13) 3_566 . . . ?
Rb1 B2 F2 Rb1 176.7(2) 3_666 . . 3_566 ?
Rb1 B2 F2 Rb2 -134.32(14) 3_566 . . 2_546 ?
Rb1 B2 F2 Rb2 42.3(3) 3_666 . . 2_546 ?
Rb1 B2 F2 Rb3 124.8(15) 3_666 . . 4_465 ?
Rb1 B2 F2 Rb3 -51.9(16) 3_566 . . 4_465 ?
Rb1 P1 O1 Rb3 99.85(15) 3_566 . . 2_656 ?
Rb1 P1 O1 B2 -139.5(4) 3_566 . . . ?
Rb1 P1 O2 Rb2 -97.6(4) 3_566 . . . ?
Rb1 P1 O2 Rb3 88.68(14) 3_566 . . 1_455 ?
Rb1 P1 O2 Rb3 -166.48(14) 3_566 . . 3_667 ?
Rb1 P1 O3 Rb1 15.0(8) 3_566 . . 4_576 ?
Rb1 P1 O3 Rb2 -153.18(9) 3_566 . . 1_655 ?
Rb1 P1 O3 Rb3 109.44(17) 3_566 . . 3_667 ?
Rb1 P1 O3 Rb3 -33.0(2) 3_566 . . 2_656 ?
Rb1 P1 O4 Rb2 157.79(6) 3_566 . . 1_655 ?
Rb1 P1 O4 Rb2 -115.1(3) 3_566 . . 3_567 ?
Rb1 P1 O4 Rb3 -42.41(13) 3_566 . . 1_455 ?
Rb1 P1 O4 B1 67.7(4) 3_566 . . . ?
Rb2 B1 O4 Rb2 133.2(5) 2_546 . . 3_567 ?
Rb2 B1 O4 Rb2 -86.53(9) 1_655 . . 3_567 ?
Rb2 B1 O4 Rb2 -140.3(5) 2_546 . . 1_655 ?
Rb2 B1 O4 Rb2 86.53(9) 3_567 . . 1_655 ?
Rb2 B1 O4 Rb3 -163.74(16) 1_655 . . 1_455 ?
Rb2 B1 O4 Rb3 -77.20(12) 3_567 . . 1_455 ?
Rb2 B1 O4 Rb3 56.0(6) 2_546 . . 1_455 ?
Rb2 B1 O4 P1 91.8(4) 1_655 . . . ?
Rb2 B1 O4 P1 178.4(4) 3_567 . . . ?
Rb2 B1 O4 P1 -48.4(8) 2_546 . . . ?
Rb2 B1 O5 Rb1 -99.7(2) 2_546 . . 3_666 ?
Rb2 B1 O5 Rb1 48.7(2) 1_655 . . 3_666 ?
Rb2 B1 O5 Rb2 148.42(13) 1_655 . . 2_546 ?
Rb2 B1 O5 B2 -88.1(5) 1_655 . . . ?
Rb2 B1 O5 B2 123.5(5) 2_546 . . . ?
Rb2 B1 F3 Rb1 -108.8(13) 3_567 . . 4_566 ?
Rb2 B1 F3 Rb1 -91.9(14) 1_655 . . 4_566 ?
Rb2 B1 F3 Rb1 49.4(12) 2_546 . . 4_566 ?
Rb2 B1 F3 Rb2 -141.3(6) 1_655 . . 2_546 ?
Rb2 B1 F3 Rb2 158.27(12) 2_546 . . 3_567 ?
Rb2 B1 F3 Rb2 -158.27(12) 3_567 . . 2_546 ?
Rb2 B1 F3 Rb2 17.0(6) 1_655 . . 3_567 ?
Rb2 B1 F3 Rb3 -129.67(17) 2_546 . . 1_455 ?
Rb2 B1 F3 Rb3 72.06(12) 3_567 . . 1_455 ?
Rb2 B1 F3 Rb3 89.0(6) 1_655 . . 1_455 ?
Rb2 B1 F4 Rb1 55.72(18) 2_546 . . 3_666 ?
Rb2 B1 F4 Rb1 -173.21(13) 3_567 . . 3_666 ?
Rb2 B1 F4 Rb1 -79.38(13) 1_655 . . 3_666 ?
Rb2 B1 F4 Rb2 93.83(13) 1_655 . . 3_567 ?
Rb2 B1 F4 Rb2 -93.83(13) 3_567 . . 1_655 ?
Rb2 B1 F4 Rb2 135.10(13) 2_546 . . 1_655 ?
Rb2 B1 F4 Rb2 -131.07(15) 2_546 . . 3_567 ?
Rb2 B1 F4 Rb3 -22.2(8) 2_546 . . . ?
Rb2 B1 F4 Rb3 108.9(7) 3_567 . . . ?
Rb2 B1 F4 Rb3 -157.3(7) 1_655 . . . ?
Rb2 B2 O1 Rb1 -56.4(5) 2_546 . . 3_566 ?
Rb2 B2 O1 Rb3 -157.4(4) 2_546 . . 2_656 ?
Rb2 B2 O1 P1 78.3(6) 2_546 . . . ?
Rb2 B2 O5 Rb1 94.86(18) 2_546 . . 3_666 ?
Rb2 B2 O5 B1 -126.2(5) 2_546 . . . ?
Rb2 B2 F1 Rb1 -51.6(2) 2_546 . . 3_666 ?
Rb2 B2 F1 Rb1 62.5(3) 2_546 . . . ?
Rb2 B2 F1 Rb3 158.75(14) 2_546 . . 2_656 ?
Rb2 B2 F2 Rb1 -106.03(15) 2_546 . . . ?
Rb2 B2 F2 Rb1 134.32(14) 2_546 . . 3_566 ?
Rb2 B2 F2 Rb3 82.4(16) 2_546 . . 4_465 ?
Rb2 P1 O1 Rb1 178.89(6) 1_655 . . 3_566 ?
Rb2 P1 O1 Rb3 -81.26(13) 1_655 . . 2_656 ?
Rb2 P1 O1 B2 39.4(4) 1_655 . . . ?
Rb2 P1 O2 Rb1 -179.24(13) 1_655 . . 3_566 ?
Rb2 P1 O2 Rb2 83.1(5) 1_655 . . . ?
Rb2 P1 O2 Rb3 -90.6(2) 1_655 . . 1_455 ?
Rb2 P1 O2 Rb3 14.3(3) 1_655 . . 3_667 ?
Rb2 P1 O3 Rb1 168.2(8) 1_655 . . 4_576 ?
Rb2 P1 O3 Rb3 120.18(18) 1_655 . . 2_656 ?
Rb2 P1 O3 Rb3 -97.38(18) 1_655 . . 3_667 ?
Rb2 P1 O4 Rb2 87.1(3) 1_655 . . 3_567 ?
Rb2 P1 O4 Rb3 159.80(13) 1_655 . . 1_455 ?
Rb2 P1 O4 B1 -90.1(4) 1_655 . . . ?
Rb3 B2 O1 Rb1 101.0(2) 2_656 . . 3_566 ?
Rb3 B2 O1 P1 -124.3(4) 2_656 . . . ?
Rb3 B2 O5 Rb1 -65.8(6) 2_656 . . 3_666 ?
Rb3 B2 O5 Rb2 -160.7(4) 2_656 . . 2_546 ?
Rb3 B2 O5 B1 73.1(7) 2_656 . . . ?
Rb3 B2 F1 Rb1 -96.30(18) 2_656 . . . ?
Rb3 B2 F1 Rb1 149.65(17) 2_656 . . 3_666 ?
Rb3 B2 F2 Rb1 57.5(2) 2_656 . . . ?
Rb3 B2 F2 Rb1 -62.20(17) 2_656 . . 3_566 ?
Rb3 B2 F2 Rb2 163.49(13) 2_656 . . 2_546 ?
Rb3 B2 F2 Rb3 -114.1(15) 2_656 . . 4_465 ?
Rb3 P1 O1 Rb1 -70.3(6) 3_667 . . 3_566 ?
Rb3 P1 O1 Rb1 50.25(12) 1_455 . . 3_566 ?
Rb3 P1 O1 Rb1 -99.85(15) 2_656 . . 3_566 ?
Rb3 P1 O1 Rb3 150.10(9) 1_455 . . 2_656 ?
Rb3 P1 O1 Rb3 29.5(6) 3_667 . . 2_656 ?
Rb3 P1 O1 B2 150.2(4) 3_667 . . . ?
Rb3 P1 O1 B2 -89.2(4) 1_455 . . . ?
Rb3 P1 O1 B2 120.7(4) 2_656 . . . ?
Rb3 P1 O2 Rb1 166.48(14) 3_667 . . 3_566 ?
Rb3 P1 O2 Rb1 -88.68(14) 1_455 . . 3_566 ?
Rb3 P1 O2 Rb1 51.75(13) 2_656 . . 3_566 ?
Rb3 P1 O2 Rb2 -45.9(4) 2_656 . . . ?
Rb3 P1 O2 Rb2 173.7(5) 1_455 . . . ?
Rb3 P1 O2 Rb2 68.8(4) 3_667 . . . ?
Rb3 P1 O2 Rb3 104.84(14) 1_455 . . 3_667 ?
Rb3 P1 O2 Rb3 -104.84(14) 3_667 . . 1_455 ?
Rb3 P1 O2 Rb3 140.43(9) 2_656 . . 1_455 ?
Rb3 P1 O2 Rb3 -114.72(7) 2_656 . . 3_667 ?
Rb3 P1 O3 Rb1 48.0(6) 2_656 . . 4_576 ?
Rb3 P1 O3 Rb1 -108.7(7) 1_455 . . 4_576 ?
Rb3 P1 O3 Rb1 -94.5(7) 3_667 . . 4_576 ?
Rb3 P1 O3 Rb2 83.2(3) 1_455 . . 1_655 ?
Rb3 P1 O3 Rb2 -120.18(18) 2_656 . . 1_655 ?
Rb3 P1 O3 Rb2 97.38(18) 3_667 . . 1_655 ?
Rb3 P1 O3 Rb3 142.44(13) 2_656 . . 3_667 ?
Rb3 P1 O3 Rb3 -156.6(2) 1_455 . . 2_656 ?
Rb3 P1 O3 Rb3 -142.44(13) 3_667 . . 2_656 ?
Rb3 P1 O3 Rb3 -14.2(3) 1_455 . . 3_667 ?
Rb3 P1 O4 Rb2 152.7(2) 2_656 . . 3_567 ?
Rb3 P1 O4 Rb2 -72.7(3) 1_455 . . 3_567 ?
Rb3 P1 O4 Rb2 12.3(4) 3_667 . . 3_567 ?
Rb3 P1 O4 Rb2 65.6(2) 2_656 . . 1_655 ?
Rb3 P1 O4 Rb2 -74.84(7) 3_667 . . 1_655 ?
Rb3 P1 O4 Rb2 -159.80(13) 1_455 . . 1_655 ?
Rb3 P1 O4 Rb3 -134.63(15) 2_656 . . 1_455 ?
Rb3 P1 O4 Rb3 84.96(7) 3_667 . . 1_455 ?
Rb3 P1 O4 B1 -24.5(6) 2_656 . . . ?
Rb3 P1 O4 B1 110.1(4) 1_455 . . . ?
Rb3 P1 O4 B1 -164.9(4) 3_667 . . . ?
O1 B2 O5 Rb1 -128.9(3) . . . 3_666 ?
O1 B2 O5 Rb2 136.2(3) . . . 2_546 ?
O1 B2 O5 B1 10.0(7) . . . . ?
O1 B2 F1 Rb1 131.3(3) . . . 3_666 ?
O1 B2 F1 Rb1 -114.6(3) . . . . ?
O1 B2 F1 Rb3 -18.3(4) . . . 2_656 ?
O1 B2 F2 Rb1 115.1(3) . . . . ?
O1 B2 F2 Rb1 -4.6(3) . . . 3_566 ?
O1 B2 F2 Rb2 -138.9(3) . . . 2_546 ?
O1 B2 F2 Rb3 -56.4(17) . . . 4_465 ?
O1 P1 O2 Rb1 1.5(2) . . . 3_566 ?
O1 P1 O2 Rb2 -96.2(4) . . . . ?
O1 P1 O2 Rb3 -165.01(15) . . . 3_667 ?
O1 P1 O2 Rb3 90.15(19) . . . 1_455 ?
O1 P1 O3 Rb1 71.2(7) . . . 4_576 ?
O1 P1 O3 Rb2 -97.0(2) . . . 1_655 ?
O1 P1 O3 Rb3 165.65(14) . . . 3_667 ?
O1 P1 O3 Rb3 23.20(18) . . . 2_656 ?
O1 P1 O4 Rb2 -168.7(3) . . . 3_567 ?
O1 P1 O4 Rb2 104.15(16) . . . 1_655 ?
O1 P1 O4 Rb3 -96.05(16) . . . 1_455 ?
O1 P1 O4 B1 14.1(5) . . . . ?
O2 P1 O1 Rb1 -1.6(2) . . . 3_566 ?
O2 P1 O1 Rb3 98.29(19) . . . 2_656 ?
O2 P1 O1 B2 -141.0(4) . . . . ?
O2 P1 O3 Rb1 -52.5(8) . . . 4_576 ?
O2 P1 O3 Rb2 139.30(19) . . . 1_655 ?
O2 P1 O3 Rb3 41.9(2) . . . 3_667 ?
O2 P1 O3 Rb3 -100.52(19) . . . 2_656 ?
O2 P1 O4 Rb2 -53.8(4) . . . 3_567 ?
O2 P1 O4 Rb2 -140.96(16) . . . 1_655 ?
O2 P1 O4 Rb3 18.84(19) . . . 1_455 ?
O2 P1 O4 B1 128.9(4) . . . . ?
O3 P1 O1 Rb1 -129.66(18) . . . 3_566 ?
O3 P1 O1 Rb3 -29.8(2) . . . 2_656 ?
O3 P1 O1 B2 90.9(4) . . . . ?
O3 P1 O2 Rb1 126.4(2) . . . 3_566 ?
O3 P1 O2 Rb2 28.8(5) . . . . ?
O3 P1 O2 Rb3 -40.0(2) . . . 3_667 ?
O3 P1 O2 Rb3 -144.9(2) . . . 1_455 ?
O3 P1 O4 Rb2 -13.7(2) . . . 1_655 ?
O3 P1 O4 Rb2 73.5(4) . . . 3_567 ?
O3 P1 O4 Rb3 146.15(19) . . . 1_455 ?
O3 P1 O4 B1 -103.8(4) . . . . ?
O4 B1 O5 Rb1 116.6(4) . . . 3_666 ?
O4 B1 O5 Rb2 -143.6(3) . . . 2_546 ?
O4 B1 O5 B2 -20.2(7) . . . . ?
O4 B1 F3 Rb1 -165.9(11) . . . 4_566 ?
O4 B1 F3 Rb2 144.7(3) . . . 2_546 ?
O4 B1 F3 Rb2 -57.1(3) . . . 3_567 ?
O4 B1 F3 Rb3 15.0(4) . . . 1_455 ?
O4 B1 F4 Rb1 -122.3(3) . . . 3_666 ?
O4 B1 F4 Rb2 -42.9(4) . . . 1_655 ?
O4 B1 F4 Rb2 50.9(3) . . . 3_567 ?
O4 B1 F4 Rb3 159.8(5) . . . . ?
O4 P1 O1 Rb1 113.63(19) . . . 3_566 ?
O4 P1 O1 Rb3 -146.51(18) . . . 2_656 ?
O4 P1 O1 B2 -25.8(4) . . . . ?
O4 P1 O2 Rb1 -110.36(18) . . . 3_566 ?
O4 P1 O2 Rb2 152.0(4) . . . . ?
O4 P1 O2 Rb3 -21.7(2) . . . 1_455 ?
O4 P1 O2 Rb3 83.16(17) . . . 3_667 ?
O4 P1 O3 Rb1 -175.5(6) . . . 4_576 ?
O4 P1 O3 Rb2 16.3(3) . . . 1_655 ?
O4 P1 O3 Rb3 -81.08(18) . . . 3_667 ?
O4 P1 O3 Rb3 136.47(16) . . . 2_656 ?
O5 B1 O4 Rb2 -172.8(4) . . . 3_567 ?
O5 B1 O4 Rb2 -86.3(4) . . . 1_655 ?
O5 B1 O4 Rb3 110.0(4) . . . 1_455 ?
O5 B1 O4 P1 5.5(6) . . . . ?
O5 B1 F3 Rb1 66.9(14) . . . 4_566 ?
O5 B1 F3 Rb2 17.5(4) . . . 2_546 ?
O5 B1 F3 Rb2 175.7(4) . . . 3_567 ?
O5 B1 F3 Rb3 -112.2(4) . . . 1_455 ?
O5 B1 F4 Rb1 3.7(4) . . . 3_666 ?
O5 B1 F4 Rb2 176.9(3) . . . 3_567 ?
O5 B1 F4 Rb2 83.1(4) . . . 1_655 ?
O5 B1 F4 Rb3 -74.2(8) . . . . ?
O5 B2 O1 Rb1 -118.2(4) . . . 3_566 ?
O5 B2 O1 Rb3 140.8(3) . . . 2_656 ?
O5 B2 O1 P1 16.5(6) . . . . ?
O5 B2 F1 Rb1 120.7(3) . . . . ?
O5 B2 F1 Rb1 6.7(4) . . . 3_666 ?
O5 B2 F1 Rb3 -143.0(3) . . . 2_656 ?
O5 B2 F2 Rb1 -119.5(4) . . . . ?
O5 B2 F2 Rb1 120.8(4) . . . 3_566 ?
O5 B2 F2 Rb2 -13.5(4) . . . 2_546 ?
O5 B2 F2 Rb3 68.9(17) . . . 4_465 ?
F1 B2 O1 Rb1 119.4(3) . . . 3_566 ?
F1 B2 O1 Rb3 18.4(4) . . . 2_656 ?
F1 B2 O1 P1 -105.9(4) . . . . ?
F1 B2 O5 Rb1 -7.5(4) . . . 3_666 ?
F1 B2 O5 Rb2 -102.3(3) . . . 2_546 ?
F1 B2 O5 B1 131.4(5) . . . . ?
F1 B2 F2 Rb1 -119.8(3) . . . 3_566 ?
F1 B2 F2 Rb1 -0.1(4) . . . . ?
F1 B2 F2 Rb2 105.9(3) . . . 2_546 ?
F1 B2 F2 Rb3 -171.7(14) . . . 4_465 ?
F2 B2 O1 Rb1 6.1(5) . . . 3_566 ?
F2 B2 O1 Rb3 -94.9(3) . . . 2_656 ?
F2 B2 O1 P1 140.7(3) . . . . ?
F2 B2 O5 Rb1 109.2(4) . . . 3_666 ?
F2 B2 O5 Rb2 14.3(4) . . . 2_546 ?
F2 B2 O5 B1 -111.9(5) . . . . ?
F2 B2 F1 Rb1 0.1(4) . . . . ?
F2 B2 F1 Rb1 -113.9(3) . . . 3_666 ?
F2 B2 F1 Rb3 96.4(3) . . . 2_656 ?
F3 B1 O4 Rb2 62.1(3) . . . 3_567 ?
F3 B1 O4 Rb2 148.6(3) . . . 1_655 ?
F3 B1 O4 Rb3 -15.1(4) . . . 1_455 ?
F3 B1 O4 P1 -119.5(4) . . . . ?
F3 B1 O5 Rb1 -120.8(4) . . . 3_666 ?
F3 B1 O5 Rb2 -21.1(5) . . . 2_546 ?
F3 B1 O5 B2 102.4(5) . . . . ?
F3 B1 F4 Rb1 124.1(3) . . . 3_666 ?
F3 B1 F4 Rb2 -156.6(3) . . . 1_655 ?
F3 B1 F4 Rb2 -62.7(3) . . . 3_567 ?
F3 B1 F4 Rb3 46.2(9) . . . . ?
F4 B1 O4 Rb2 36.3(3) . . . 1_655 ?
F4 B1 O4 Rb2 -50.2(3) . . . 3_567 ?
F4 B1 O4 Rb3 -127.4(3) . . . 1_455 ?
F4 B1 O4 P1 128.2(4) . . . . ?
F4 B1 O5 Rb1 -4.6(4) . . . 3_666 ?
F4 B1 O5 Rb2 95.1(3) . . . 2_546 ?
F4 B1 O5 B2 -141.4(5) . . . . ?
F4 B1 F3 Rb1 -52.1(14) . . . 4_566 ?
F4 B1 F3 Rb2 56.7(3) . . . 3_567 ?
F4 B1 F3 Rb2 -101.6(3) . . . 2_546 ?
F4 B1 F3 Rb3 128.8(3) . . . 1_455 ?

_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_mo_gsr20201220004_0m
_database_code_depnum_ccdc_archive 'CCDC 2129538'
loop_
_audit_author_name
_audit_author_address
'Zhang Ruonan'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-12-17 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_audit_creation_date             2021-06-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B3 Li O16 P4, 2(H4 N)'
_chemical_formula_sum            'B3 H8 Li N2 O16 P4'
_chemical_formula_weight         455.33
_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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.3237(4)
_cell_length_b                   25.6466(14)
_cell_length_c                   7.6796(4)
_cell_angle_alpha                90
_cell_angle_beta                 119.951(4)
_cell_angle_gamma                90
_cell_volume                     1249.81(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3040
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      54.870
_cell_measurement_theta_min      6.325
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0758 before and 0.0626 after correction.
The Ratio of minimum to maximum transmission is 0.8769.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 -1.00 0.0030
0.00 1.00 1.00 0.0160
-1.00 -1.00 0.00 0.0380
-1.00 0.00 0.00 0.0450
-1.00 1.00 -1.00 0.0620
0.00 -1.00 1.00 0.0150
-1.00 1.00 1.00 0.0110

_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12631
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         3.163
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'PHOTON III C28 detector'
_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                2180
_reflns_number_total             2865
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         2865
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.036
_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)+(0.0462P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0946
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H,H,H,H,H,H) groups
2. Restrained distances
 N2-H2A = N2-H2B = N2-H2C = N2-H2D
 0.98 with sigma of 0.02
 N1-H1A = N1-H1B = N1-H1C = N1-H1D
 0.98 with sigma of 0.02
 H1A-H1B \\sim H1A-H1C \\sim H1A-H1D \\sim H1B-H1C \\sim H1B-H1D \\sim H1C-H1D
 with sigma of 0.04
 H2A-H2B \\sim H2A-H2C \\sim H2A-H2D \\sim H2B-H2C \\sim H2B-H2D \\sim H2C-H2D
 with sigma of 0.04
;
_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
Li1 Li 0.6844(8) -0.3835(2) 0.5334(8) 0.0178(11) Uani 1 1 d . . . . .
N1 N -0.4472(5) -0.49914(11) 0.3106(4) 0.0224(6) Uani 1 1 d D . . . .
N2 N -0.5276(5) -0.25922(12) 0.2583(4) 0.0275(7) Uani 1 1 d D . . . .
H1A H -0.526(4) -0.4679(8) 0.250(4) 0.033 Uiso 1 1 d D U . . .
H1B H -0.341(4) -0.4902(12) 0.440(3) 0.033 Uiso 1 1 d D U . . .
H1C H -0.391(5) -0.5086(12) 0.228(4) 0.033 Uiso 1 1 d D U . . .
H1D H -0.544(4) -0.5235(10) 0.306(5) 0.033 Uiso 1 1 d D U . . .
H2A H -0.479(5) -0.2360(11) 0.190(4) 0.033 Uiso 1 1 d D U . . .
H2B H -0.616(4) -0.2845(10) 0.164(4) 0.033 Uiso 1 1 d D U . . .
H2C H -0.405(4) -0.2744(11) 0.372(4) 0.033 Uiso 1 1 d D U . . .
H2D H -0.609(4) -0.2387(11) 0.297(4) 0.033 Uiso 1 1 d D U . . .
B1 B -0.0196(5) -0.30102(12) 1.1945(5) 0.0088(6) Uani 1 1 d . . . . .
B2 B -0.0598(5) -0.43963(12) 0.1413(5) 0.0100(7) Uani 1 1 d . . . . .
B3 B 0.2464(5) -0.36602(12) 0.8126(5) 0.0089(6) Uani 1 1 d . . . . .
P1 P -0.06724(12) -0.54627(3) 0.14449(11) 0.00845(17) Uani 1 1 d . . . . .
P2 P -0.04932(12) -0.29785(3) 0.81203(10) 0.00824(17) Uani 1 1 d . . . . .
P3 P 0.65986(12) -0.36792(3) 1.11352(11) 0.00915(18) Uani 1 1 d . . . . .
P4 P 0.21442(12) -0.37901(3) 0.44601(10) 0.00829(17) Uani 1 1 d . . . . .
O1 O -0.1582(3) -0.49075(7) 0.1280(3) 0.0109(4) Uani 1 1 d . . . . .
O2 O -0.1979(3) -0.31915(7) 1.2130(3) 0.0105(4) Uani 1 1 d . . . . .
O3 O 0.1581(3) -0.33746(7) 1.2796(3) 0.0100(4) Uani 1 1 d . . . . .
O4 O -0.2323(3) -0.40296(7) 0.0265(3) 0.0112(4) Uani 1 1 d . . . . .
O5 O 0.4624(3) -0.34519(7) 0.9275(3) 0.0116(4) Uani 1 1 d . . . . .
O6 O 0.0569(3) -0.42491(7) 0.3519(3) 0.0116(4) Uani 1 1 d . . . . .
O7 O 0.1660(3) -0.35333(7) 0.6011(3) 0.0110(4) Uani 1 1 d . . . . .
O8 O 0.2434(3) -0.42201(7) 0.8458(3) 0.0101(4) Uani 1 1 d . . . . .
O9 O 0.1480(3) -0.55403(8) 0.3155(3) 0.0145(5) Uani 1 1 d . . . . .
O10 O 0.1189(3) -0.34067(7) 0.8844(3) 0.0126(4) Uani 1 1 d . . . . .
O11 O 0.0864(3) -0.44232(8) 0.0624(3) 0.0116(4) Uani 1 1 d . . . . .
O12 O -0.1003(3) -0.29107(8) 0.9810(3) 0.0149(5) Uani 1 1 d . . . . .
O13 O 0.0656(3) -0.25238(7) 1.3065(3) 0.0133(5) Uani 1 1 d . . . . .
O14 O 0.6106(3) -0.39377(8) 1.2562(3) 0.0146(5) Uani 1 1 d . . . . .
O15 O -0.2449(3) -0.30895(8) 0.6210(3) 0.0166(5) Uani 1 1 d . . . . .
O16 O 0.4331(3) -0.39773(8) 0.5337(3) 0.0157(5) 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
Li1 P2 3.008(5) 1_655 ?
Li1 O9 1.998(6) 3_646 ?
Li1 O14 1.935(6) 1_554 ?
Li1 O15 2.008(6) 1_655 ?
Li1 O16 1.877(6) . ?
N1 H1A 0.962(17) . ?
N1 H1B 0.933(17) . ?
N1 H1C 0.942(17) . ?
N1 H1D 0.932(17) . ?
N2 H2A 0.971(17) . ?
N2 H2B 0.947(17) . ?
N2 H2C 0.968(17) . ?
N2 H2D 0.947(17) . ?
B1 O2 1.458(4) . ?
B1 O3 1.464(4) . ?
B1 O12 1.461(4) . ?
B1 O13 1.466(4) . ?
B2 O1 1.475(4) . ?
B2 O4 1.465(4) . ?
B2 O6 1.452(4) . ?
B2 O11 1.471(4) . ?
B3 O5 1.474(4) . ?
B3 O7 1.461(4) . ?
B3 O8 1.461(4) . ?
B3 O10 1.454(4) . ?
P1 O1 1.550(2) . ?
P1 O8 1.558(2) 3_546 ?
P1 O9 1.477(2) . ?
P1 O11 1.552(2) 3_545 ?
P2 O10 1.533(2) . ?
P2 O12 1.529(2) . ?
P2 O13 1.551(2) 4 ?
P2 O15 1.479(2) . ?
P3 O2 1.561(2) 1_655 ?
P3 O4 1.551(2) 1_656 ?
P3 O5 1.5520(19) . ?
P3 O14 1.472(2) . ?
P4 O3 1.5533(19) 1_554 ?
P4 O6 1.551(2) . ?
P4 O7 1.549(2) . ?
P4 O16 1.474(2) . ?

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
O9 Li1 P2 100.4(2) 3_646 1_655 ?
O9 Li1 O15 126.0(3) 3_646 1_655 ?
O14 Li1 P2 127.4(2) 1_554 1_655 ?
O14 Li1 O9 106.5(3) 1_554 3_646 ?
O14 Li1 O15 112.4(3) 1_554 1_655 ?
O15 Li1 P2 25.62(9) 1_655 1_655 ?
O16 Li1 P2 115.4(2) . 1_655 ?
O16 Li1 O9 99.3(3) . 3_646 ?
O16 Li1 O14 103.9(3) . 1_554 ?
O16 Li1 O15 105.8(3) . 1_655 ?
H1A N1 H1B 107(2) . . ?
H1A N1 H1C 104(2) . . ?
H1A N1 H1D 106(2) . . ?
H1B N1 H1C 111(2) . . ?
H1B N1 H1D 115(2) . . ?
H1C N1 H1D 112(2) . . ?
H2A N2 H2B 107(2) . . ?
H2A N2 H2C 108(2) . . ?
H2A N2 H2D 107(2) . . ?
H2B N2 H2C 113(2) . . ?
H2B N2 H2D 109(2) . . ?
H2C N2 H2D 113(2) . . ?
O2 B1 O3 113.1(2) . . ?
O2 B1 O12 106.5(2) . . ?
O2 B1 O13 110.7(2) . . ?
O3 B1 O13 105.0(2) . . ?
O12 B1 O3 112.5(2) . . ?
O12 B1 O13 109.0(2) . . ?
O4 B2 O1 106.5(2) . . ?
O4 B2 O11 111.6(2) . . ?
O6 B2 O1 107.7(2) . . ?
O6 B2 O4 110.8(2) . . ?
O6 B2 O11 109.0(2) . . ?
O11 B2 O1 111.1(2) . . ?
O7 B3 O5 107.5(2) . . ?
O8 B3 O5 110.9(2) . . ?
O8 B3 O7 112.3(2) . . ?
O10 B3 O5 108.2(2) . . ?
O10 B3 O7 110.1(2) . . ?
O10 B3 O8 107.7(2) . . ?
O1 P1 O8 98.68(11) . 3_546 ?
O1 P1 O11 105.90(11) . 3_545 ?
O9 P1 O1 114.88(11) . . ?
O9 P1 O8 115.38(12) . 3_546 ?
O9 P1 O11 113.31(12) . 3_545 ?
O11 P1 O8 107.29(11) 3_545 3_546 ?
O10 P2 Li1 81.52(13) . 1_455 ?
O10 P2 O13 104.86(11) . 4 ?
O12 P2 Li1 109.90(14) . 1_455 ?
O12 P2 O10 105.44(11) . . ?
O12 P2 O13 107.13(12) . 4 ?
O13 P2 Li1 139.09(13) 4 1_455 ?
O15 P2 Li1 35.97(13) . 1_455 ?
O15 P2 O10 115.28(12) . . ?
O15 P2 O12 109.73(12) . . ?
O15 P2 O13 113.77(12) . 4 ?
O4 P3 O2 108.43(11) 1_656 1_655 ?
O4 P3 O5 105.18(11) 1_656 . ?
O5 P3 O2 103.71(11) . 1_655 ?
O14 P3 O2 110.38(12) . 1_655 ?
O14 P3 O4 115.25(12) . 1_656 ?
O14 P3 O5 113.12(12) . . ?
O6 P4 O3 107.88(11) . 1_554 ?
O7 P4 O3 105.81(11) . 1_554 ?
O7 P4 O6 106.16(12) . . ?
O16 P4 O3 112.41(12) . 1_554 ?
O16 P4 O6 110.57(12) . . ?
O16 P4 O7 113.62(11) . . ?
B2 O1 P1 129.45(19) . . ?
B1 O2 P3 128.23(19) . 1_455 ?
B1 O3 P4 128.06(19) . 1_556 ?
B2 O4 P3 125.78(18) . 1_454 ?
B3 O5 P3 130.04(18) . . ?
B2 O6 P4 127.10(19) . . ?
B3 O7 P4 129.80(18) . . ?
B3 O8 P1 127.35(19) . 3_546 ?
P1 O9 Li1 134.2(2) . 3_646 ?
B3 O10 P2 137.30(19) . . ?
B2 O11 P1 135.89(19) . 3_545 ?
B1 O12 P2 143.1(2) . . ?
B1 O13 P2 130.18(19) . 4_556 ?
P3 O14 Li1 136.1(2) . 1_556 ?
P2 O15 Li1 118.41(19) . 1_455 ?
P4 O16 Li1 141.1(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A O1 0.962(17) 2.86(3) 3.169(3) 99.5(19) 3_445 yes
N1 H1A O14 0.962(17) 2.14(3) 2.799(3) 125(2) 1_454 yes
N1 H1B O9 0.933(17) 2.041(19) 2.937(3) 160(3) 3_546 yes
N1 H1C O1 0.942(17) 2.24(2) 3.075(4) 147(3) . yes
N1 H1C O8 0.942(17) 2.30(2) 3.090(3) 141(3) 3_546 yes
N1 H1D O9 0.932(17) 2.42(2) 3.299(4) 156(3) 1_455 yes
N1 H1D O16 0.932(17) 2.29(3) 2.883(3) 121(2) 3_546 yes
N2 H2A O15 0.971(17) 2.34(2) 3.261(4) 159(3) 4 yes
N2 H2B O3 0.947(17) 2.62(3) 3.119(4) 114(2) 1_454 yes
N2 H2B O13 0.947(17) 2.73(3) 3.268(3) 116(2) 4_454 yes
N2 H2C O2 0.968(17) 2.64(3) 3.025(4) 104(2) 1_554 yes
N2 H2C O12 0.968(17) 2.57(3) 3.006(4) 107(2) 4 yes
N2 H2C O15 0.968(17) 1.89(2) 2.813(4) 158(3) . yes
N2 H2D O5 0.947(17) 2.32(3) 2.993(3) 127(2) 4_455 yes
N2 H2D O13 0.947(17) 2.45(3) 3.186(4) 135(2) 1_454 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Li1 P2 O10 B3 74.7(3) 1_455 . . . ?
Li1 P2 O12 B1 105.8(3) 1_455 . . . ?
P2 Li1 O16 P4 82.3(4) 1_655 . . . ?
O1 B2 O4 P3 93.1(2) . . . 1_454 ?
O1 B2 O6 P4 169.75(18) . . . . ?
O1 B2 O11 P1 63.6(3) . . . 3_545 ?
O1 P1 O9 Li1 158.3(3) . . . 3_646 ?
O2 B1 O3 P4 -24.7(3) . . . 1_556 ?
O2 B1 O12 P2 -138.1(3) . . . . ?
O2 B1 O13 P2 -46.7(3) . . . 4_556 ?
O2 P3 O5 B3 -157.1(2) 1_655 . . . ?
O2 P3 O14 Li1 -2.3(3) 1_655 . . 1_556 ?
O3 B1 O2 P3 -64.7(3) . . . 1_455 ?
O3 B1 O12 P2 -13.6(5) . . . . ?
O3 B1 O13 P2 -169.08(18) . . . 4_556 ?
O3 P4 O6 B2 24.6(3) 1_554 . . . ?
O3 P4 O7 B3 -158.3(2) 1_554 . . . ?
O3 P4 O16 Li1 9.0(4) 1_554 . . . ?
O4 B2 O1 P1 153.89(19) . . . . ?
O4 B2 O6 P4 -74.2(3) . . . . ?
O4 B2 O11 P1 -55.1(4) . . . 3_545 ?
O4 P3 O5 B3 89.1(3) 1_656 . . . ?
O4 P3 O14 Li1 121.0(3) 1_656 . . 1_556 ?
O5 B3 O7 P4 76.8(3) . . . . ?
O5 B3 O8 P1 145.3(2) . . . 3_546 ?
O5 B3 O10 P2 104.1(3) . . . . ?
O5 P3 O14 Li1 -118.0(3) . . . 1_556 ?
O6 B2 O1 P1 -87.3(3) . . . . ?
O6 B2 O4 P3 -23.7(3) . . . 1_454 ?
O6 B2 O11 P1 -177.85(18) . . . 3_545 ?
O6 P4 O7 B3 87.2(3) . . . . ?
O6 P4 O16 Li1 129.6(3) . . . . ?
O7 B3 O5 P3 -143.4(2) . . . . ?
O7 B3 O8 P1 -94.3(3) . . . 3_546 ?
O7 B3 O10 P2 -13.2(4) . . . . ?
O7 P4 O6 B2 137.6(2) . . . . ?
O7 P4 O16 Li1 -111.2(3) . . . . ?
O8 B3 O5 P3 -20.2(4) . . . . ?
O8 B3 O7 P4 -45.5(4) . . . . ?
O8 B3 O10 P2 -136.0(2) . . . . ?
O8 P1 O1 B2 170.4(2) 3_546 . . . ?
O8 P1 O9 Li1 44.5(3) 3_546 . . 3_646 ?
O9 Li1 O16 P4 -171.4(2) 3_646 . . . ?
O9 P1 O1 B2 47.1(3) . . . . ?
O10 B3 O5 P3 97.7(3) . . . . ?
O10 B3 O7 P4 -165.61(18) . . . . ?
O10 B3 O8 P1 27.1(3) . . . 3_546 ?
O10 P2 O12 B1 19.4(4) . . . . ?
O10 P2 O15 Li1 21.8(3) . . . 1_455 ?
O11 B2 O1 P1 32.1(3) . . . . ?
O11 B2 O4 P3 -145.39(19) . . . 1_454 ?
O11 B2 O6 P4 49.1(3) . . . . ?
O11 P1 O1 B2 -78.8(2) 3_545 . . . ?
O11 P1 O9 Li1 -79.7(3) 3_545 . . 3_646 ?
O12 B1 O2 P3 59.5(3) . . . 1_455 ?
O12 B1 O3 P4 -145.5(2) . . . 1_556 ?
O12 B1 O13 P2 70.2(3) . . . 4_556 ?
O12 P2 O10 B3 -176.9(3) . . . . ?
O12 P2 O15 Li1 -97.0(2) . . . 1_455 ?
O13 B1 O2 P3 177.82(17) . . . 1_455 ?
O13 B1 O3 P4 96.1(3) . . . 1_556 ?
O13 B1 O12 P2 102.4(3) . . . . ?
O13 P2 O10 B3 -64.0(3) 4 . . . ?
O13 P2 O12 B1 -91.9(3) 4 . . . ?
O13 P2 O15 Li1 143.0(2) 4 . . 1_455 ?
O14 Li1 O16 P4 -61.8(4) 1_554 . . . ?
O14 P3 O5 B3 -37.5(3) . . . . ?
O15 Li1 O16 P4 56.8(4) 1_655 . . . ?
O15 P2 O10 B3 61.9(3) . . . . ?
O15 P2 O12 B1 144.1(3) . . . . ?
O16 P4 O6 B2 -98.7(2) . . . . ?
O16 P4 O7 B3 -34.5(3) . . . . ?

_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_22
_database_code_depnum_ccdc_archive 'CCDC 2129536'
loop_
_audit_author_name
_audit_author_address
'Zhang Ruonan'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-12-17 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_audit_creation_date             2021-11-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B2 F2 K4 O9 P2'
_chemical_formula_sum            'B2 F2 K4 O9 P2'
_chemical_formula_weight         421.96
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.1574(7)
_cell_length_b                   12.3117(6)
_cell_length_c                   7.0252(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.351(2)
_cell_angle_gamma                90
_cell_volume                     1137.99(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4843
_cell_measurement_temperature    302.0
_cell_measurement_theta_max      28.306
_cell_measurement_theta_min      3.096
_shelx_estimated_absorpt_T_max   0.838
_shelx_estimated_absorpt_T_min   0.735
_exptl_absorpt_coefficient_mu    1.908
_exptl_absorpt_correction_T_max  0.7407
_exptl_absorpt_correction_T_min  0.6540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0785 before and 0.0691 after correction. The Ratio of minimum to maximum transmission is 0.8829. 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    2.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             824
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 0.00 0.0590
1.00 1.00 0.00 0.0150
0.00 1.00 0.00 0.0200
0.00 -1.00 0.00 0.0480
-1.00 -1.00 1.00 0.0820
1.00 1.00 -1.00 0.0220
0.00 1.00 -1.00 0.0370
0.00 -1.00 1.00 0.0870
-1.00 1.00 1.00 0.0610
1.00 -1.00 -1.00 0.0450
-1.00 1.00 -1.00 0.0470
1.00 -1.00 1.00 0.0850
0.00 1.00 1.00 0.0620
0.00 -1.00 -1.00 0.0620
-1.00 1.00 0.00 0.0470
-1.00 0.00 0.00 0.0550
1.00 0.00 0.00 0.0520

_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.096
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18995
_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         27.101
_diffrn_reflns_theta_min         1.548
_diffrn_ambient_temperature      302.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'PHOTON III C28 detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2012
_reflns_number_total             2501
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.522
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2501
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.048
_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)+(0.1068P)²+2.2153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1724
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.881(2)
 0.119(2)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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 0.33652(11) 0.35767(10) 0.1172(2) 0.0304(3) Uani 1 1 d . . . . .
K2 K 0.16747(11) 0.87420(10) 0.6589(2) 0.0285(3) Uani 1 1 d . . . . .
K3 K 0.05801(10) 0.35381(10) 1.36887(18) 0.0268(3) Uani 1 1 d . . . . .
K4 K 0.44059(9) 0.63421(9) 1.37933(17) 0.0235(3) Uani 1 1 d . . . . .
B1 B 0.2957(5) 0.4298(5) 0.6216(10) 0.0242(13) Uani 1 1 d . . . . .
B2 B 0.2009(5) 0.5897(5) 0.6409(10) 0.0258(13) Uani 1 1 d . . . . .
P1 P 0.12621(11) 0.41753(12) 0.8348(2) 0.0250(4) Uani 1 1 d . . . . .
P2 P 0.37550(11) 0.59004(12) 0.8408(2) 0.0245(4) Uani 1 1 d . . . . .
O1 O 0.0345(4) 0.3613(4) 0.7547(8) 0.0474(14) Uani 1 1 d . . . . .
O2 O 0.2245(4) 0.3670(3) 0.7392(7) 0.0369(11) Uani 1 1 d . . . . .
O3 O 0.1395(4) 0.4131(4) 1.0445(7) 0.0384(11) Uani 1 1 d . . . . .
O4 O 0.1263(3) 0.5402(4) 0.7692(7) 0.0398(12) Uani 1 1 d . . . . .
O5 O 0.2438(3) 0.5116(3) 0.5144(6) 0.0286(9) Uani 1 1 d . . . . .
O6 O 0.3779(3) 0.4750(4) 0.7386(7) 0.0392(12) Uani 1 1 d . . . . .
O7 O 0.2789(3) 0.6479(4) 0.7508(8) 0.0402(12) Uani 1 1 d . . . . .
O8 O 0.4671(4) 0.6526(4) 0.7826(8) 0.0438(12) Uani 1 1 d . . . . .
O9 O 0.3612(4) 0.5745(4) 1.0483(7) 0.0409(11) Uani 1 1 d . . . . .
F1 F 0.3428(3) 0.3532(3) 0.4989(5) 0.0367(9) Uani 1 1 d . . . . .
F2 F 0.1473(3) 0.6708(3) 0.5351(5) 0.0337(8) 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
K1 B1 3.580(6) 4_565 ?
K1 P1 3.474(2) 1_554 ?
K1 P2 3.853(2) 3_666 ?
K1 P2 3.497(2) 1_554 ?
K1 O2 3.031(5) 1_554 ?
K1 O2 3.251(4) 4_565 ?
K1 O3 2.726(5) 1_554 ?
K1 O6 3.078(6) 1_554 ?
K1 O8 2.676(5) 3_666 ?
K1 O9 2.733(5) 1_554 ?
K1 F1 2.683(4) . ?
K1 F1 2.727(4) 4_565 ?
K2 B2 3.441(7) 4_576 ?
K2 B2 3.532(7) . ?
K2 P1 3.470(2) 4_575 ?
K2 O1 2.735(5) 2_556 ?
K2 O3 2.764(5) 4_575 ?
K2 O4 2.980(5) 4_575 ?
K2 O5 3.032(4) 4_576 ?
K2 O7 3.239(6) 4_575 ?
K2 O7 3.212(5) . ?
K2 O9 2.743(5) 4_575 ?
K2 F2 2.664(4) . ?
K2 F2 2.715(4) 4_576 ?
K3 B2 3.477(7) 3_567 ?
K3 P1 3.478(2) 1_556 ?
K3 P1 3.4677(19) 4_566 ?
K3 O1 2.783(6) 4_566 ?
K3 O1 2.731(6) 1_556 ?
K3 O2 3.395(5) 1_556 ?
K3 O3 2.628(5) . ?
K3 O4 2.915(5) 3_567 ?
K3 O5 3.282(5) 1_556 ?
K3 F2 2.804(4) 3_567 ?
K4 B1 3.559(7) 3_667 ?
K4 P2 3.5113(18) 4_576 ?
K4 P2 3.4017(19) 1_556 ?
K4 O5 3.148(5) 1_556 ?
K4 O6 3.304(5) 1_556 ?
K4 O6 2.867(4) 3_667 ?
K4 O7 3.382(5) 1_556 ?
K4 O8 2.861(6) 1_556 ?
K4 O8 2.734(5) 4_576 ?
K4 O9 2.647(5) . ?
K4 F1 2.975(4) 3_667 ?
B1 O2 1.472(8) . ?
B1 O5 1.428(8) . ?
B1 O6 1.464(8) . ?
B1 F1 1.422(7) . ?
B2 O4 1.469(8) . ?
B2 O5 1.428(8) . ?
B2 O7 1.466(8) . ?
B2 F2 1.428(7) . ?
P1 O1 1.498(5) . ?
P1 O2 1.588(5) . ?
P1 O3 1.483(5) . ?
P1 O4 1.579(5) . ?
P2 O6 1.588(4) . ?
P2 O7 1.586(5) . ?
P2 O8 1.490(5) . ?
P2 O9 1.484(5) . ?

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 K1 P2 108.19(11) 4_565 3_666 ?
P1 K1 B1 95.48(12) 1_554 4_565 ?
P1 K1 P2 141.99(5) 1_554 3_666 ?
P1 K1 P2 68.19(4) 1_554 1_554 ?
P2 K1 B1 146.73(12) 1_554 4_565 ?
P2 K1 P2 76.02(5) 1_554 3_666 ?
O2 K1 B1 88.44(14) 1_554 4_565 ?
O2 K1 B1 24.27(12) 4_565 4_565 ?
O2 K1 P1 88.30(10) 4_565 1_554 ?
O2 K1 P1 27.19(9) 1_554 1_554 ?
O2 K1 P2 155.58(11) 4_565 1_554 ?
O2 K1 P2 122.24(10) 1_554 3_666 ?
O2 K1 P2 124.68(10) 4_565 3_666 ?
O2 K1 P2 63.56(9) 1_554 1_554 ?
O2 K1 O2 92.55(13) 1_554 4_565 ?
O2 K1 O6 46.59(12) 1_554 1_554 ?
O3 K1 B1 96.10(15) 1_554 4_565 ?
O3 K1 P1 24.03(10) 1_554 1_554 ?
O3 K1 P2 80.44(11) 1_554 1_554 ?
O3 K1 P2 155.00(11) 1_554 3_666 ?
O3 K1 O2 50.93(13) 1_554 1_554 ?
O3 K1 O2 80.22(14) 1_554 4_565 ?
O3 K1 O6 83.90(13) 1_554 1_554 ?
O3 K1 O9 80.59(15) 1_554 1_554 ?
O3 K1 F1 102.22(14) 1_554 4_565 ?
O6 K1 B1 119.92(14) 1_554 4_565 ?
O6 K1 P1 63.35(9) 1_554 1_554 ?
O6 K1 P2 78.98(9) 1_554 3_666 ?
O6 K1 P2 27.01(8) 1_554 1_554 ?
O6 K1 O2 135.22(13) 1_554 4_565 ?
O8 K1 B1 95.48(15) 3_666 4_565 ?
O8 K1 P1 157.59(12) 3_666 1_554 ?
O8 K1 P2 16.37(11) 3_666 3_666 ?
O8 K1 P2 92.31(11) 3_666 1_554 ?
O8 K1 O2 134.07(15) 3_666 1_554 ?
O8 K1 O2 109.18(14) 3_666 4_565 ?
O8 K1 O3 167.55(16) 3_666 1_554 ?
O8 K1 O6 94.25(14) 3_666 1_554 ?
O8 K1 O9 88.70(15) 3_666 1_554 ?
O8 K1 F1 90.23(15) 3_666 4_565 ?
O8 K1 F1 73.28(15) 3_666 . ?
O9 K1 B1 170.17(16) 1_554 4_565 ?
O9 K1 P1 77.70(11) 1_554 1_554 ?
O9 K1 P2 74.48(11) 1_554 3_666 ?
O9 K1 P2 23.74(10) 1_554 1_554 ?
O9 K1 O2 82.28(14) 1_554 1_554 ?
O9 K1 O2 158.78(14) 1_554 4_565 ?
O9 K1 O6 50.72(13) 1_554 1_554 ?
F1 K1 B1 20.99(13) 4_565 4_565 ?
F1 K1 B1 88.56(14) . 4_565 ?
F1 K1 P1 126.49(11) . 1_554 ?
F1 K1 P1 93.07(10) 4_565 1_554 ?
F1 K1 P2 84.40(10) . 3_666 ?
F1 K1 P2 124.61(10) . 1_554 ?
F1 K1 P2 127.21(9) 4_565 1_554 ?
F1 K1 P2 98.67(10) 4_565 3_666 ?
F1 K1 O2 152.65(14) . 1_554 ?
F1 K1 O2 44.37(11) 4_565 4_565 ?
F1 K1 O2 74.36(13) . 4_565 ?
F1 K1 O2 77.56(12) 4_565 1_554 ?
F1 K1 O3 102.46(15) . 1_554 ?
F1 K1 O6 150.31(13) . 1_554 ?
F1 K1 O6 100.23(12) 4_565 1_554 ?
F1 K1 O9 101.18(14) . 1_554 ?
F1 K1 O9 150.71(14) 4_565 1_554 ?
F1 K1 F1 106.51(10) . 4_565 ?
B2 K2 B2 98.50(17) 4_576 . ?
B2 K2 P1 124.68(12) 4_576 4_575 ?
P1 K2 B2 136.76(12) 4_575 . ?
O1 K2 B2 94.11(16) 2_556 . ?
O1 K2 B2 84.69(17) 2_556 4_576 ?
O1 K2 P1 92.32(11) 2_556 4_575 ?
O1 K2 O3 89.53(15) 2_556 4_575 ?
O1 K2 O4 93.05(14) 2_556 4_575 ?
O1 K2 O5 99.30(16) 2_556 4_576 ?
O1 K2 O7 129.59(15) 2_556 4_575 ?
O1 K2 O7 110.35(14) 2_556 . ?
O1 K2 O9 169.26(15) 2_556 4_575 ?
O3 K2 B2 161.04(15) 4_575 . ?
O3 K2 B2 100.37(16) 4_575 4_576 ?
O3 K2 P1 24.32(10) 4_575 4_575 ?
O3 K2 O4 51.29(13) 4_575 4_575 ?
O3 K2 O5 80.98(13) 4_575 4_576 ?
O3 K2 O7 83.25(13) 4_575 4_575 ?
O3 K2 O7 160.12(14) 4_575 . ?
O4 K2 B2 151.63(15) 4_575 4_576 ?
O4 K2 B2 109.87(15) 4_575 . ?
O4 K2 P1 27.00(9) 4_575 4_575 ?
O4 K2 O5 130.57(12) 4_575 4_576 ?
O4 K2 O7 124.86(13) 4_575 . ?
O4 K2 O7 45.36(12) 4_575 4_575 ?
O5 K2 B2 24.45(13) 4_576 4_576 ?
O5 K2 B2 116.63(14) 4_576 . ?
O5 K2 P1 104.35(9) 4_576 4_575 ?
O5 K2 O7 95.04(12) 4_576 . ?
O5 K2 O7 128.22(12) 4_576 4_575 ?
O7 K2 B2 80.09(14) 4_575 . ?
O7 K2 B2 24.53(14) . . ?
O7 K2 B2 81.87(15) . 4_576 ?
O7 K2 B2 145.70(15) 4_575 4_576 ?
O7 K2 P1 63.33(9) 4_575 4_575 ?
O7 K2 P1 147.39(11) . 4_575 ?
O7 K2 O7 84.07(13) . 4_575 ?
O9 K2 B2 97.78(15) 4_575 4_576 ?
O9 K2 B2 95.84(15) 4_575 . ?
O9 K2 P1 77.66(11) 4_575 4_575 ?
O9 K2 O3 79.75(14) 4_575 4_575 ?
O9 K2 O4 79.78(14) 4_575 4_575 ?
O9 K2 O5 79.79(14) 4_575 4_576 ?
O9 K2 O7 48.89(13) 4_575 4_575 ?
O9 K2 O7 80.37(14) 4_575 . ?
F2 K2 B2 117.02(14) . 4_576 ?
F2 K2 B2 81.10(14) 4_576 . ?
F2 K2 B2 23.22(13) 4_576 4_576 ?
F2 K2 B2 21.31(14) . . ?
F2 K2 P1 117.76(9) . 4_575 ?
F2 K2 P1 140.69(9) 4_576 4_575 ?
F2 K2 O1 70.78(14) 4_576 2_556 ?
F2 K2 O1 85.56(15) . 2_556 ?
F2 K2 O3 141.56(14) . 4_575 ?
F2 K2 O3 117.57(13) 4_576 4_575 ?
F2 K2 O4 161.46(13) 4_576 4_575 ?
F2 K2 O4 90.89(12) . 4_575 ?
F2 K2 O5 47.66(10) 4_576 4_576 ?
F2 K2 O5 137.44(12) . 4_576 ?
F2 K2 O7 71.15(11) . 4_575 ?
F2 K2 O7 71.01(13) 4_576 . ?
F2 K2 O7 45.13(11) . . ?
F2 K2 O7 153.12(12) 4_576 4_575 ?
F2 K2 O9 114.78(14) 4_576 4_575 ?
F2 K2 O9 102.41(13) . 4_575 ?
F2 K2 F2 96.64(9) . 4_576 ?
K2 K3 K1 59.72(3) 4_576 1_556 ?
B2 K3 K1 150.67(12) 3_567 1_556 ?
B2 K3 K2 100.56(12) 3_567 4_576 ?
B2 K3 P1 102.75(12) 3_567 1_556 ?
P1 K3 K1 100.26(4) 1_556 1_556 ?
P1 K3 K1 75.39(4) 4_566 1_556 ?
P1 K3 K2 93.90(4) 1_556 4_576 ?
P1 K3 K2 134.29(5) 4_566 4_576 ?
P1 K3 B2 116.43(12) 4_566 3_567 ?
P1 K3 P1 102.53(5) 4_566 1_556 ?
O1 K3 K1 89.11(11) 4_566 1_556 ?
O1 K3 K1 122.49(12) 1_556 1_556 ?
O1 K3 K2 137.87(12) 4_566 4_576 ?
O1 K3 K2 112.78(12) 1_556 4_576 ?
O1 K3 B2 94.44(16) 4_566 3_567 ?
O1 K3 B2 84.04(16) 1_556 3_567 ?
O1 K3 P1 97.58(12) 1_556 4_566 ?
O1 K3 P1 24.31(10) 1_556 1_556 ?
O1 K3 P1 120.88(12) 4_566 1_556 ?
O1 K3 P1 24.76(10) 4_566 4_566 ?
O1 K3 O1 107.76(16) 1_556 4_566 ?
O1 K3 O2 109.65(13) 4_566 1_556 ?
O1 K3 O2 46.71(13) 1_556 1_556 ?
O1 K3 O4 103.85(15) 4_566 3_567 ?
O1 K3 O4 102.49(15) 1_556 3_567 ?
O1 K3 O5 76.08(13) 1_556 1_556 ?
O1 K3 O5 137.25(14) 4_566 1_556 ?
O1 K3 F2 69.51(13) 1_556 3_567 ?
O1 K3 F2 82.02(14) 4_566 3_567 ?
O2 K3 K1 75.78(9) 1_556 1_556 ?
O2 K3 K2 90.61(8) 1_556 4_576 ?
O2 K3 B2 129.29(14) 1_556 3_567 ?
O2 K3 P1 26.69(8) 1_556 1_556 ?
O2 K3 P1 86.15(8) 1_556 4_566 ?
O3 K3 K1 41.27(10) . 1_556 ?
O3 K3 K2 44.48(11) . 4_576 ?
O3 K3 B2 109.40(16) . 3_567 ?
O3 K3 P1 95.76(11) . 4_566 ?
O3 K3 P1 130.49(11) . 1_556 ?
O3 K3 O1 154.23(16) . 1_556 ?
O3 K3 O1 93.40(16) . 4_566 ?
O3 K3 O2 112.74(14) . 1_556 ?
O3 K3 O4 85.99(14) . 3_567 ?
O3 K3 O5 78.39(13) . 1_556 ?
O3 K3 F2 129.58(13) . 3_567 ?
O4 K3 K1 126.76(10) 3_567 1_556 ?
O4 K3 K2 78.47(9) 3_567 4_576 ?
O4 K3 B2 24.61(14) 3_567 3_567 ?
O4 K3 P1 114.93(11) 3_567 1_556 ?
O4 K3 P1 128.56(11) 3_567 4_566 ?
O4 K3 O2 139.94(13) 3_567 1_556 ?
O4 K3 O5 117.09(13) 3_567 1_556 ?
O5 K3 K1 57.22(8) 1_556 1_556 ?
O5 K3 K2 48.65(7) 1_556 4_576 ?
O5 K3 B2 128.01(14) 1_556 3_567 ?
O5 K3 P1 113.54(9) 1_556 4_566 ?
O5 K3 P1 52.10(7) 1_556 1_556 ?
O5 K3 O2 41.99(10) 1_556 1_556 ?
F2 K3 K1 167.09(9) 3_567 1_556 ?
F2 K3 K2 122.50(8) 3_567 4_576 ?
F2 K3 B2 23.28(13) 3_567 3_567 ?
F2 K3 P1 92.37(9) 3_567 1_556 ?
F2 K3 P1 99.36(9) 3_567 4_566 ?
F2 K3 O2 116.04(11) 3_567 1_556 ?
F2 K3 O4 47.76(11) 3_567 3_567 ?
F2 K3 O5 134.90(11) 3_567 1_556 ?
B1 K4 K2 152.66(11) 3_667 4_576 ?
P2 K4 K2 97.89(4) 1_556 4_576 ?
P2 K4 K2 76.80(4) 4_576 4_576 ?
P2 K4 B1 116.84(11) 4_576 3_667 ?
P2 K4 B1 102.56(12) 1_556 3_667 ?
P2 K4 P2 99.52(5) 1_556 4_576 ?
O5 K4 K2 49.50(8) 1_556 4_576 ?
O5 K4 B1 134.27(13) 1_556 3_667 ?
O5 K4 P2 54.81(8) 1_556 1_556 ?
O5 K4 P2 106.62(8) 1_556 4_576 ?
O5 K4 O6 43.59(10) 1_556 1_556 ?
O5 K4 O7 43.00(10) 1_556 1_556 ?
O6 K4 K2 93.08(8) 1_556 4_576 ?
O6 K4 K2 129.71(10) 3_667 4_576 ?
O6 K4 B1 96.77(13) 1_556 3_667 ?
O6 K4 B1 23.32(14) 3_667 3_667 ?
O6 K4 P2 27.36(8) 1_556 1_556 ?
O6 K4 P2 129.37(11) 3_667 4_576 ?
O6 K4 P2 114.54(11) 3_667 1_556 ?
O6 K4 P2 124.80(8) 1_556 4_576 ?
O6 K4 O5 123.38(13) 3_667 1_556 ?
O6 K4 O6 98.90(13) 3_667 1_556 ?
O6 K4 O7 43.86(11) 1_556 1_556 ?
O6 K4 O7 140.85(14) 3_667 1_556 ?
O6 K4 F1 46.31(11) 3_667 3_667 ?
O7 K4 K2 74.07(8) 1_556 4_576 ?
O7 K4 B1 129.10(14) 1_556 3_667 ?
O7 K4 P2 27.04(8) 1_556 1_556 ?
O7 K4 P2 81.78(9) 1_556 4_576 ?
O8 K4 K2 120.08(11) 1_556 4_576 ?
O8 K4 K2 92.61(12) 4_576 4_576 ?
O8 K4 B1 84.62(15) 1_556 3_667 ?
O8 K4 B1 94.94(15) 4_576 3_667 ?
O8 K4 P2 25.72(10) 1_556 1_556 ?
O8 K4 P2 115.06(12) 4_576 1_556 ?
O8 K4 P2 91.60(11) 1_556 4_576 ?
O8 K4 P2 23.68(10) 4_576 4_576 ?
O8 K4 O5 129.91(13) 4_576 1_556 ?
O8 K4 O5 80.51(12) 1_556 1_556 ?
O8 K4 O6 105.69(15) 4_576 3_667 ?
O8 K4 O6 103.08(15) 1_556 3_667 ?
O8 K4 O6 47.18(12) 1_556 1_556 ?
O8 K4 O6 142.40(14) 4_576 1_556 ?
O8 K4 O7 103.05(13) 4_576 1_556 ?
O8 K4 O7 46.02(12) 1_556 1_556 ?
O8 K4 O8 98.92(14) 4_576 1_556 ?
O8 K4 F1 84.14(13) 4_576 3_667 ?
O8 K4 F1 66.43(13) 1_556 3_667 ?
O9 K4 K2 44.54(11) . 4_576 ?
O9 K4 B1 108.45(15) . 3_667 ?
O9 K4 P2 133.82(11) . 1_556 ?
O9 K4 P2 96.07(11) . 4_576 ?
O9 K4 O5 79.11(13) . 1_556 ?
O9 K4 O6 114.03(14) . 1_556 ?
O9 K4 O6 86.62(14) . 3_667 ?
O9 K4 O7 116.42(14) . 1_556 ?
O9 K4 O8 95.65(16) . 4_576 ?
O9 K4 O8 159.52(15) . 1_556 ?
O9 K4 F1 129.74(13) . 3_667 ?
F1 K4 K2 173.21(8) 3_667 4_576 ?
F1 K4 B1 23.00(12) 3_667 3_667 ?
F1 K4 P2 101.81(8) 3_667 4_576 ?
F1 K4 P2 88.89(8) 3_667 1_556 ?
F1 K4 O5 136.59(11) 3_667 1_556 ?
F1 K4 O6 93.12(11) 3_667 1_556 ?
F1 K4 O7 112.45(11) 3_667 1_556 ?
K4 B1 K1 68.56(12) 3_667 4_566 ?
O2 B1 K1 65.3(3) . 4_566 ?
O2 B1 K4 120.5(4) . 3_667 ?
O5 B1 K1 139.8(4) . 4_566 ?
O5 B1 K4 128.2(4) . 3_667 ?
O5 B1 O2 111.3(5) . . ?
O5 B1 O6 112.1(5) . . ?
O6 B1 K1 105.7(3) . 4_566 ?
O6 B1 K4 50.8(3) . 3_667 ?
O6 B1 O2 110.8(5) . . ?
F1 B1 K1 43.4(2) . 4_566 ?
F1 B1 K4 54.8(3) . 3_667 ?
F1 B1 O2 105.8(4) . . ?
F1 B1 O5 110.9(5) . . ?
F1 B1 O6 105.6(5) . . ?
K2 B2 K2 83.80(15) 4_575 . ?
K2 B2 K3 80.53(15) 4_575 3_567 ?
K3 B2 K2 71.35(13) 3_567 . ?
O4 B2 K2 107.8(4) . . ?
O4 B2 K2 125.1(4) . 4_575 ?
O4 B2 K3 55.7(3) . 3_567 ?
O5 B2 K2 137.7(4) . . ?
O5 B2 K2 61.5(3) . 4_575 ?
O5 B2 K3 120.9(4) . 3_567 ?
O5 B2 O4 111.7(5) . . ?
O5 B2 O7 112.2(5) . . ?
O5 B2 F2 110.0(5) . . ?
O7 B2 K2 65.4(3) . . ?
O7 B2 K2 122.7(4) . 4_575 ?
O7 B2 K3 126.5(4) . 3_567 ?
O7 B2 O4 110.3(5) . . ?
F2 B2 K2 42.7(3) . . ?
F2 B2 K2 48.5(3) . 4_575 ?
F2 B2 K3 50.9(3) . 3_567 ?
F2 B2 O4 106.2(5) . . ?
F2 B2 O7 105.9(5) . . ?
K1 P1 K3 133.59(6) 1_556 1_554 ?
K2 P1 K1 70.19(4) 4_576 1_556 ?
K2 P1 K3 145.35(6) 4_576 1_554 ?
K3 P1 K1 87.81(5) 4_565 1_556 ?
K3 P1 K2 134.92(6) 4_565 4_576 ?
K3 P1 K3 77.43(4) 4_565 1_554 ?
O1 P1 K1 138.9(2) . 1_556 ?
O1 P1 K2 135.3(2) . 4_576 ?
O1 P1 K3 48.7(2) . 1_554 ?
O1 P1 K3 51.1(2) . 4_565 ?
O1 P1 O2 108.4(3) . . ?
O1 P1 O4 109.6(3) . . ?
O2 P1 K1 60.7(2) . 1_556 ?
O2 P1 K2 116.26(19) . 4_576 ?
O2 P1 K3 82.16(16) . 4_565 ?
O2 P1 K3 73.7(2) . 1_554 ?
O3 P1 K1 48.43(19) . 1_556 ?
O3 P1 K2 50.12(19) . 4_576 ?
O3 P1 K3 162.6(2) . 1_554 ?
O3 P1 K3 85.67(19) . 4_565 ?
O3 P1 O1 116.5(3) . . ?
O3 P1 O2 108.3(3) . . ?
O3 P1 O4 109.0(3) . . ?
O4 P1 K1 111.6(2) . 1_556 ?
O4 P1 K2 58.9(2) . 4_576 ?
O4 P1 K3 86.7(2) . 1_554 ?
O4 P1 K3 160.4(2) . 4_565 ?
O4 P1 O2 104.4(2) . . ?
K1 P2 K1 103.98(5) 1_556 3_666 ?
K1 P2 K2 68.77(4) 1_556 4_576 ?
K1 P2 K4 141.68(6) 1_556 4_575 ?
K2 P2 K1 133.51(5) 4_576 3_666 ?
K4 P2 K1 66.00(4) 4_575 3_666 ?
K4 P2 K1 78.06(4) 1_554 3_666 ?
K4 P2 K1 134.31(6) 1_554 1_556 ?
K4 P2 K2 91.15(4) 4_575 4_576 ?
K4 P2 K2 140.81(6) 1_554 4_576 ?
K4 P2 K4 81.74(4) 1_554 4_575 ?
O6 P2 K1 61.6(2) . 1_556 ?
O6 P2 K1 99.29(17) . 3_666 ?
O6 P2 K2 114.22(19) . 4_576 ?
O6 P2 K4 153.1(2) . 4_575 ?
O6 P2 K4 72.9(2) . 1_554 ?
O7 P2 K1 137.8(2) . 3_666 ?
O7 P2 K1 118.0(2) . 1_556 ?
O7 P2 K2 65.1(2) . 4_576 ?
O7 P2 K4 77.93(17) . 4_575 ?
O7 P2 K4 75.8(2) . 1_554 ?
O7 P2 O6 103.8(2) . . ?
O8 P2 K1 30.4(2) . 3_666 ?
O8 P2 K1 134.2(2) . 1_556 ?
O8 P2 K2 137.1(2) . 4_576 ?
O8 P2 K4 56.4(2) . 1_554 ?
O8 P2 K4 47.4(2) . 4_575 ?
O8 P2 O6 108.6(3) . . ?
O8 P2 O7 107.9(3) . . ?
O9 P2 K1 47.88(19) . 1_556 ?
O9 P2 K1 94.4(2) . 3_666 ?
O9 P2 K2 45.5(2) . 4_576 ?
O9 P2 K4 94.6(2) . 4_575 ?
O9 P2 K4 172.4(2) . 1_554 ?
O9 P2 O6 109.4(3) . . ?
O9 P2 O7 110.1(3) . . ?
O9 P2 O8 116.3(3) . . ?
K2 O1 K3 95.60(16) 2_546 4_565 ?
K3 O1 K2 109.78(19) 1_554 2_546 ?
K3 O1 K3 103.94(17) 1_554 4_565 ?
P1 O1 K2 132.2(3) . 2_546 ?
P1 O1 K3 104.1(3) . 4_565 ?
P1 O1 K3 107.0(3) . 1_554 ?
K1 O2 K1 88.86(12) 1_556 4_566 ?
K1 O2 K3 167.83(16) 1_556 1_554 ?
K1 O2 K3 92.79(13) 4_566 1_554 ?
B1 O2 K1 90.5(3) . 4_566 ?
B1 O2 K1 101.8(4) . 1_556 ?
B1 O2 K3 90.3(4) . 1_554 ?
B1 O2 P1 123.6(4) . . ?
P1 O2 K1 92.1(2) . 1_556 ?
P1 O2 K1 144.7(2) . 4_566 ?
P1 O2 K3 79.6(2) . 1_554 ?
K1 O3 K2 93.31(15) 1_556 4_576 ?
K3 O3 K1 99.24(16) . 1_556 ?
K3 O3 K2 93.74(15) . 4_576 ?
P1 O3 K1 107.5(2) . 1_556 ?
P1 O3 K2 105.6(2) . 4_576 ?
P1 O3 K3 145.6(3) . . ?
K3 O4 K2 107.07(14) 3_567 4_576 ?
B2 O4 K2 107.4(4) . 4_576 ?
B2 O4 K3 99.7(3) . 3_567 ?
B2 O4 P1 125.3(4) . . ?
P1 O4 K2 94.1(2) . 4_576 ?
P1 O4 K3 121.5(2) . 3_567 ?
K2 O5 K3 77.01(10) 4_575 1_554 ?
K2 O5 K4 78.37(10) 4_575 1_554 ?
K4 O5 K3 143.36(13) 1_554 1_554 ?
B1 O5 K2 156.3(3) . 4_575 ?
B1 O5 K3 95.7(3) . 1_554 ?
B1 O5 K4 96.1(3) . 1_554 ?
B2 O5 K2 94.0(3) . 4_575 ?
B2 O5 K3 107.2(4) . 1_554 ?
B2 O5 K4 101.2(3) . 1_554 ?
B2 O5 B1 109.7(4) . . ?
K1 O6 K4 169.96(16) 1_556 1_554 ?
K4 O6 K1 100.46(14) 3_667 1_556 ?
K4 O6 K4 81.10(13) 3_667 1_554 ?
B1 O6 K1 99.9(4) . 1_556 ?
B1 O6 K4 105.9(3) . 3_667 ?
B1 O6 K4 89.1(3) . 1_554 ?
B1 O6 P2 125.1(4) . . ?
P2 O6 K1 91.4(2) . 1_556 ?
P2 O6 K4 79.7(2) . 1_554 ?
P2 O6 K4 124.6(2) . 3_667 ?
K2 O7 K2 92.44(12) . 4_576 ?
K2 O7 K4 165.71(16) 4_576 1_554 ?
K2 O7 K4 100.18(15) . 1_554 ?
B2 O7 K2 90.1(3) . . ?
B2 O7 K2 96.1(4) . 4_576 ?
B2 O7 K4 90.6(3) . 1_554 ?
B2 O7 P2 123.1(4) . . ?
P2 O7 K2 88.6(2) . 4_576 ?
P2 O7 K2 146.5(2) . . ?
P2 O7 K4 77.19(19) . 1_554 ?
K1 O8 K4 111.62(18) 3_666 1_554 ?
K1 O8 K4 96.01(16) 3_666 4_575 ?
K4 O8 K4 107.89(18) 4_575 1_554 ?
P2 O8 K1 133.2(3) . 3_666 ?
P2 O8 K4 108.9(3) . 4_575 ?
P2 O8 K4 97.8(3) . 1_554 ?
K1 O9 K2 93.61(15) 1_556 4_576 ?
K4 O9 K1 99.35(16) . 1_556 ?
K4 O9 K2 92.86(15) . 4_576 ?
P2 O9 K1 108.4(2) . 1_556 ?
P2 O9 K2 111.8(3) . 4_576 ?
P2 O9 K4 140.9(3) . . ?
K1 F1 K1 108.86(12) . 4_566 ?
K1 F1 K4 108.06(13) . 3_667 ?
K1 F1 K4 89.58(12) 4_566 3_667 ?
B1 F1 K1 115.6(3) . 4_566 ?
B1 F1 K1 125.5(4) . . ?
B1 F1 K4 102.2(3) . 3_667 ?
K2 F2 K2 119.95(14) . 4_575 ?
K2 F2 K3 108.20(13) 4_575 3_567 ?
K2 F2 K3 96.74(12) . 3_567 ?
B2 F2 K2 108.2(3) . 4_575 ?
B2 F2 K2 116.0(4) . . ?
B2 F2 K3 105.8(3) . 3_567 ?

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 B1 O2 K1 88.93(15) 4_566 . . 1_556 ?
K1 B1 O2 K3 -92.80(13) 4_566 . . 1_554 ?
K1 B1 O2 P1 -170.4(5) 4_566 . . . ?
K1 B1 O5 K2 -39.7(13) 4_566 . . 4_575 ?
K1 B1 O5 K3 30.7(6) 4_566 . . 1_554 ?
K1 B1 O5 K4 -114.5(5) 4_566 . . 1_554 ?
K1 B1 O5 B2 141.3(5) 4_566 . . . ?
K1 B1 O6 K1 -59.9(2) 4_566 . . 1_556 ?
K1 B1 O6 K4 124.56(19) 4_566 . . 1_554 ?
K1 B1 O6 K4 44.1(3) 4_566 . . 3_667 ?
K1 B1 O6 P2 -158.7(3) 4_566 . . . ?
K1 B1 F1 K1 141.5(5) 4_566 . . . ?
K1 B1 F1 K4 -95.5(3) 4_566 . . 3_667 ?
K1 P1 O1 K2 108.1(4) 1_556 . . 2_546 ?
K1 P1 O1 K3 -112.9(3) 1_556 . . 1_554 ?
K1 P1 O1 K3 -3.2(4) 1_556 . . 4_565 ?
K1 P1 O2 K1 91.0(4) 1_556 . . 4_566 ?
K1 P1 O2 K3 171.02(13) 1_556 . . 1_554 ?
K1 P1 O2 B1 -105.7(5) 1_556 . . . ?
K1 P1 O3 K2 98.7(2) 1_556 . . 4_576 ?
K1 P1 O3 K3 -139.5(6) 1_556 . . . ?
K1 P1 O4 K2 -48.46(15) 1_556 . . 4_576 ?
K1 P1 O4 K3 -161.34(17) 1_556 . . 3_567 ?
K1 P1 O4 B2 66.2(6) 1_556 . . . ?
K1 P2 O6 K1 100.95(10) 3_666 . . 1_556 ?
K1 P2 O6 K4 -74.36(7) 3_666 . . 1_554 ?
K1 P2 O6 K4 -2.8(3) 3_666 . . 3_667 ?
K1 P2 O6 K4 -175.31(13) 1_556 . . 1_554 ?
K1 P2 O6 K4 -103.7(3) 1_556 . . 3_667 ?
K1 P2 O6 B1 103.2(5) 1_556 . . . ?
K1 P2 O6 B1 -155.9(5) 3_666 . . . ?
K1 P2 O7 K2 45.64(16) 1_556 . . 4_576 ?
K1 P2 O7 K2 -35.9(7) 3_666 . . . ?
K1 P2 O7 K2 137.9(4) 1_556 . . . ?
K1 P2 O7 K2 -128.1(2) 3_666 . . 4_576 ?
K1 P2 O7 K4 -132.94(11) 1_556 . . 1_554 ?
K1 P2 O7 K4 53.3(2) 3_666 . . 1_554 ?
K1 P2 O7 B2 -50.7(6) 1_556 . . . ?
K1 P2 O7 B2 135.5(4) 3_666 . . . ?
K1 P2 O8 K1 -8.1(6) 1_556 . . 3_666 ?
K1 P2 O8 K4 -126.37(19) 1_556 . . 4_575 ?
K1 P2 O8 K4 129.8(5) 3_666 . . 1_554 ?
K1 P2 O8 K4 -118.2(5) 3_666 . . 4_575 ?
K1 P2 O8 K4 121.6(2) 1_556 . . 1_554 ?
K1 P2 O9 K1 -104.91(18) 3_666 . . 1_556 ?
K1 P2 O9 K2 153.28(17) 3_666 . . 4_576 ?
K1 P2 O9 K2 -101.8(3) 1_556 . . 4_576 ?
K1 P2 O9 K4 27.9(4) 3_666 . . . ?
K1 P2 O9 K4 132.8(5) 1_556 . . . ?
K2 B2 O4 K2 -60.1(3) . . . 4_576 ?
K2 B2 O4 K2 -155.1(3) 4_575 . . 4_576 ?
K2 B2 O4 K3 51.3(3) . . . 3_567 ?
K2 B2 O4 K3 -43.7(4) 4_575 . . 3_567 ?
K2 B2 O4 P1 -168.3(3) . . . . ?
K2 B2 O4 P1 96.7(5) 4_575 . . . ?
K2 B2 O5 K2 -38.8(6) . . . 4_575 ?
K2 B2 O5 K3 -77.64(17) 4_575 . . 1_554 ?
K2 B2 O5 K3 -116.5(5) . . . 1_554 ?
K2 B2 O5 K4 40.1(6) . . . 1_554 ?
K2 B2 O5 K4 78.93(14) 4_575 . . 1_554 ?
K2 B2 O5 B1 179.6(5) 4_575 . . . ?
K2 B2 O5 B1 140.8(5) . . . . ?
K2 B2 O7 K2 156.7(3) 4_575 . . 4_576 ?
K2 B2 O7 K2 92.46(14) . . . 4_576 ?
K2 B2 O7 K2 64.2(3) 4_575 . . . ?
K2 B2 O7 K4 -35.9(3) 4_575 . . 1_554 ?
K2 B2 O7 K4 -100.18(15) . . . 1_554 ?
K2 B2 O7 P2 -111.0(5) 4_575 . . . ?
K2 B2 O7 P2 -175.2(5) . . . . ?
K2 B2 F2 K2 -138.3(3) 4_575 . . . ?
K2 B2 F2 K2 138.3(3) . . . 4_575 ?
K2 B2 F2 K3 -105.9(3) . . . 3_567 ?
K2 B2 F2 K3 115.8(3) 4_575 . . 3_567 ?
K2 P1 O1 K2 -7.0(6) 4_576 . . 2_546 ?
K2 P1 O1 K3 131.97(19) 4_576 . . 1_554 ?
K2 P1 O1 K3 -118.3(2) 4_576 . . 4_565 ?
K2 P1 O2 K1 135.8(4) 4_576 . . 4_566 ?
K2 P1 O2 K1 44.73(16) 4_576 . . 1_556 ?
K2 P1 O2 K3 -144.25(9) 4_576 . . 1_554 ?
K2 P1 O2 B1 -60.9(5) 4_576 . . . ?
K2 P1 O3 K1 -98.7(2) 4_576 . . 1_556 ?
K2 P1 O3 K3 121.8(5) 4_576 . . . ?
K2 P1 O4 K3 -112.9(3) 4_576 . . 3_567 ?
K2 P1 O4 B2 114.6(6) 4_576 . . . ?
K2 P2 O6 K1 -46.04(16) 4_576 . . 1_556 ?
K2 P2 O6 K4 -149.7(2) 4_576 . . 3_667 ?
K2 P2 O6 K4 138.65(9) 4_576 . . 1_554 ?
K2 P2 O6 B1 57.1(6) 4_576 . . . ?
K2 P2 O7 K2 92.3(5) 4_576 . . . ?
K2 P2 O7 K4 -178.58(12) 4_576 . . 1_554 ?
K2 P2 O7 B2 -96.3(5) 4_576 . . . ?
K2 P2 O8 K1 99.5(4) 4_576 . . 3_666 ?
K2 P2 O8 K4 -18.7(4) 4_576 . . 4_575 ?
K2 P2 O8 K4 -130.7(2) 4_576 . . 1_554 ?
K2 P2 O9 K1 101.8(3) 4_576 . . 1_556 ?
K2 P2 O9 K4 -125.3(5) 4_576 . . . ?
K3 B2 O4 K2 -111.4(2) 3_567 . . 4_576 ?
K3 B2 O4 P1 140.4(6) 3_567 . . . ?
K3 B2 O5 K2 57.1(3) 3_567 . . 4_575 ?
K3 B2 O5 K3 -20.5(4) 3_567 . . 1_554 ?
K3 B2 O5 K4 136.0(3) 3_567 . . 1_554 ?
K3 B2 O5 B1 -123.3(4) 3_567 . . . ?
K3 B2 O7 K2 53.4(4) 3_567 . . 4_576 ?
K3 B2 O7 K2 -39.1(4) 3_567 . . . ?
K3 B2 O7 K4 -139.3(3) 3_567 . . 1_554 ?
K3 B2 O7 P2 145.6(3) 3_567 . . . ?
K3 B2 F2 K2 105.9(3) 3_567 . . . ?
K3 B2 F2 K2 -115.8(3) 3_567 . . 4_575 ?
K3 P1 O1 K2 111.3(5) 4_565 . . 2_546 ?
K3 P1 O1 K2 -139.0(5) 1_554 . . 2_546 ?
K3 P1 O1 K3 109.7(3) 1_554 . . 4_565 ?
K3 P1 O1 K3 -109.7(3) 4_565 . . 1_554 ?
K3 P1 O2 K1 -0.9(4) 4_565 . . 4_566 ?
K3 P1 O2 K1 -91.89(9) 4_565 . . 1_556 ?
K3 P1 O2 K1 -171.02(13) 1_554 . . 1_556 ?
K3 P1 O2 K1 -80.0(4) 1_554 . . 4_566 ?
K3 P1 O2 K3 79.13(6) 4_565 . . 1_554 ?
K3 P1 O2 B1 83.3(5) 1_554 . . . ?
K3 P1 O2 B1 162.4(5) 4_565 . . . ?
K3 P1 O3 K1 90.90(17) 4_565 . . 1_556 ?
K3 P1 O3 K1 104.6(6) 1_554 . . 1_556 ?
K3 P1 O3 K2 -170.42(17) 4_565 . . 4_576 ?
K3 P1 O3 K2 -156.7(5) 1_554 . . 4_576 ?
K3 P1 O3 K3 -48.6(4) 4_565 . . . ?
K3 P1 O3 K3 -34.9(10) 1_554 . . . ?
K3 P1 O4 K2 175.51(11) 1_554 . . 4_576 ?
K3 P1 O4 K2 140.1(5) 4_565 . . 4_576 ?
K3 P1 O4 K3 62.6(2) 1_554 . . 3_567 ?
K3 P1 O4 K3 27.2(7) 4_565 . . 3_567 ?
K3 P1 O4 B2 -69.9(5) 1_554 . . . ?
K3 P1 O4 B2 -105.3(6) 4_565 . . . ?
K4 B1 O2 K1 46.6(4) 3_667 . . 1_556 ?
K4 B1 O2 K1 -42.3(3) 3_667 . . 4_566 ?
K4 B1 O2 K3 -135.1(3) 3_667 . . 1_554 ?
K4 B1 O2 P1 147.2(3) 3_667 . . . ?
K4 B1 O5 K2 62.4(11) 3_667 . . 4_575 ?
K4 B1 O5 K3 132.8(3) 3_667 . . 1_554 ?
K4 B1 O5 K4 -12.4(4) 3_667 . . 1_554 ?
K4 B1 O5 B2 -116.6(5) 3_667 . . . ?
K4 B1 O6 K1 -104.0(2) 3_667 . . 1_556 ?
K4 B1 O6 K4 80.5(2) 3_667 . . 1_554 ?
K4 B1 O6 P2 157.2(6) 3_667 . . . ?
K4 B1 F1 K1 95.5(3) 3_667 . . 4_566 ?
K4 B1 F1 K1 -123.0(4) 3_667 . . . ?
K4 P2 O6 K1 175.31(13) 1_554 . . 1_556 ?
K4 P2 O6 K1 154.9(3) 4_575 . . 1_556 ?
K4 P2 O6 K4 -20.4(4) 4_575 . . 1_554 ?
K4 P2 O6 K4 71.6(3) 1_554 . . 3_667 ?
K4 P2 O6 K4 51.2(6) 4_575 . . 3_667 ?
K4 P2 O6 B1 -81.5(5) 1_554 . . . ?
K4 P2 O6 B1 -101.9(6) 4_575 . . . ?
K4 P2 O7 K2 178.58(12) 1_554 . . 4_576 ?
K4 P2 O7 K2 -97.01(9) 4_575 . . 4_576 ?
K4 P2 O7 K2 -89.1(5) 1_554 . . . ?
K4 P2 O7 K2 -4.7(4) 4_575 . . . ?
K4 P2 O7 K4 84.41(7) 4_575 . . 1_554 ?
K4 P2 O7 B2 82.2(5) 1_554 . . . ?
K4 P2 O7 B2 166.6(5) 4_575 . . . ?
K4 P2 O8 K1 -129.8(5) 1_554 . . 3_666 ?
K4 P2 O8 K1 118.2(5) 4_575 . . 3_666 ?
K4 P2 O8 K4 112.0(3) 1_554 . . 4_575 ?
K4 P2 O8 K4 -112.0(3) 4_575 . . 1_554 ?
K4 P2 O9 K1 -171.14(16) 4_575 . . 1_556 ?
K4 P2 O9 K2 87.05(19) 4_575 . . 4_576 ?
K4 P2 O9 K4 -38.3(4) 4_575 . . . ?
O1 P1 O2 K1 -136.3(3) . . . 1_556 ?
O1 P1 O2 K1 -45.3(5) . . . 4_566 ?
O1 P1 O2 K3 34.7(3) . . . 1_554 ?
O1 P1 O2 B1 118.0(6) . . . . ?
O1 P1 O3 K1 133.1(3) . . . 1_556 ?
O1 P1 O3 K2 -128.2(3) . . . 4_576 ?
O1 P1 O3 K3 -6.4(6) . . . . ?
O1 P1 O4 K2 131.8(3) . . . 4_576 ?
O1 P1 O4 K3 18.9(4) . . . 3_567 ?
O1 P1 O4 B2 -113.6(6) . . . . ?
O2 B1 O5 K2 -116.1(9) . . . 4_575 ?
O2 B1 O5 K3 -45.7(5) . . . 1_554 ?
O2 B1 O5 K4 169.0(4) . . . 1_554 ?
O2 B1 O5 B2 64.8(6) . . . . ?
O2 B1 O6 K1 9.1(5) . . . 1_556 ?
O2 B1 O6 K4 -166.5(4) . . . 1_554 ?
O2 B1 O6 K4 113.1(4) . . . 3_667 ?
O2 B1 O6 P2 -89.7(6) . . . . ?
O2 B1 F1 K1 120.5(4) . . . . ?
O2 B1 F1 K1 -21.0(6) . . . 4_566 ?
O2 B1 F1 K4 -116.5(4) . . . 3_667 ?
O2 P1 O1 K2 174.4(4) . . . 2_546 ?
O2 P1 O1 K3 -46.7(3) . . . 1_554 ?
O2 P1 O1 K3 63.0(3) . . . 4_565 ?
O2 P1 O3 K1 10.6(3) . . . 1_556 ?
O2 P1 O3 K2 109.3(2) . . . 4_576 ?
O2 P1 O3 K3 -128.9(4) . . . . ?
O2 P1 O4 K2 -112.2(2) . . . 4_576 ?
O2 P1 O4 K3 134.9(3) . . . 3_567 ?
O2 P1 O4 B2 2.4(6) . . . . ?
O3 P1 O1 K2 52.0(5) . . . 2_546 ?
O3 P1 O1 K3 -59.4(3) . . . 4_565 ?
O3 P1 O1 K3 -169.0(2) . . . 1_554 ?
O3 P1 O2 K1 -9.1(3) . . . 1_556 ?
O3 P1 O2 K1 81.9(5) . . . 4_566 ?
O3 P1 O2 K3 161.9(2) . . . 1_554 ?
O3 P1 O2 B1 -114.8(5) . . . . ?
O3 P1 O4 K2 3.3(3) . . . 4_576 ?
O3 P1 O4 K3 -109.6(3) . . . 3_567 ?
O3 P1 O4 B2 118.0(5) . . . . ?
O4 B2 O5 K2 119.2(4) . . . 4_575 ?
O4 B2 O5 K3 41.6(5) . . . 1_554 ?
O4 B2 O5 K4 -161.8(4) . . . 1_554 ?
O4 B2 O5 B1 -61.2(7) . . . . ?
O4 B2 O7 K2 -8.4(5) . . . 4_576 ?
O4 B2 O7 K2 -100.9(4) . . . . ?
O4 B2 O7 K4 158.9(4) . . . 1_554 ?
O4 B2 O7 P2 83.9(6) . . . . ?
O4 B2 F2 K2 98.9(5) . . . . ?
O4 B2 F2 K2 -122.9(4) . . . 4_575 ?
O4 B2 F2 K3 -7.1(5) . . . 3_567 ?
O4 P1 O1 K2 -72.2(5) . . . 2_546 ?
O4 P1 O1 K3 176.4(2) . . . 4_565 ?
O4 P1 O1 K3 66.8(3) . . . 1_554 ?
O4 P1 O2 K1 -162.1(4) . . . 4_566 ?
O4 P1 O2 K1 106.9(2) . . . 1_556 ?
O4 P1 O2 K3 -82.1(2) . . . 1_554 ?
O4 P1 O2 B1 1.2(6) . . . . ?
O4 P1 O3 K1 -102.4(2) . . . 1_556 ?
O4 P1 O3 K2 -3.7(3) . . . 4_576 ?
O4 P1 O3 K3 118.1(5) . . . . ?
O5 B1 O2 K1 -134.7(4) . . . 1_556 ?
O5 B1 O2 K1 136.3(4) . . . 4_566 ?
O5 B1 O2 K3 43.5(4) . . . 1_554 ?
O5 B1 O2 P1 -34.1(7) . . . . ?
O5 B1 O6 K1 134.1(4) . . . 1_556 ?
O5 B1 O6 K4 -121.9(4) . . . 3_667 ?
O5 B1 O6 K4 -41.5(4) . . . 1_554 ?
O5 B1 O6 P2 35.3(7) . . . . ?
O5 B1 F1 K1 -141.8(4) . . . 4_566 ?
O5 B1 F1 K1 -0.3(7) . . . . ?
O5 B1 F1 K4 122.7(4) . . . 3_667 ?
O5 B2 O4 K2 135.2(4) . . . 4_576 ?
O5 B2 O4 K3 -113.4(4) . . . 3_567 ?
O5 B2 O4 P1 27.0(8) . . . . ?
O5 B2 O7 K2 133.8(4) . . . . ?
O5 B2 O7 K2 -133.8(4) . . . 4_576 ?
O5 B2 O7 K4 33.6(5) . . . 1_554 ?
O5 B2 O7 P2 -41.5(7) . . . . ?
O5 B2 F2 K2 -1.7(6) . . . 4_575 ?
O5 B2 F2 K2 -140.0(4) . . . . ?
O5 B2 F2 K3 114.1(4) . . . 3_567 ?
O6 B1 O2 K1 -9.3(5) . . . 1_556 ?
O6 B1 O2 K1 -98.2(4) . . . 4_566 ?
O6 B1 O2 K3 169.0(4) . . . 1_554 ?
O6 B1 O2 P1 91.3(6) . . . . ?
O6 B1 O5 K2 119.2(8) . . . 4_575 ?
O6 B1 O5 K3 -170.4(4) . . . 1_554 ?
O6 B1 O5 K4 44.3(5) . . . 1_554 ?
O6 B1 O5 B2 -59.9(7) . . . . ?
O6 B1 F1 K1 -122.0(4) . . . . ?
O6 B1 F1 K1 96.5(4) . . . 4_566 ?
O6 B1 F1 K4 1.0(5) . . . 3_667 ?
O6 P2 O7 K2 -157.1(5) . . . . ?
O6 P2 O7 K2 110.6(2) . . . 4_576 ?
O6 P2 O7 K4 -68.0(2) . . . 1_554 ?
O6 P2 O7 B2 14.2(6) . . . . ?
O6 P2 O8 K1 -76.3(5) . . . 3_666 ?
O6 P2 O8 K4 53.5(3) . . . 1_554 ?
O6 P2 O8 K4 165.5(2) . . . 4_575 ?
O6 P2 O9 K1 -3.5(3) . . . 1_556 ?
O6 P2 O9 K2 -105.3(3) . . . 4_576 ?
O6 P2 O9 K4 129.4(4) . . . . ?
O7 B2 O4 K2 9.6(5) . . . 4_576 ?
O7 B2 O4 K3 121.0(4) . . . 3_567 ?
O7 B2 O4 P1 -98.6(6) . . . . ?
O7 B2 O5 K2 -116.2(5) . . . 4_575 ?
O7 B2 O5 K3 166.2(4) . . . 1_554 ?
O7 B2 O5 K4 -37.3(5) . . . 1_554 ?
O7 B2 O5 B1 63.4(7) . . . . ?
O7 B2 F2 K2 -18.5(6) . . . . ?
O7 B2 F2 K2 119.8(4) . . . 4_575 ?
O7 B2 F2 K3 -124.4(4) . . . 3_567 ?
O7 P2 O6 K1 -114.6(2) . . . 1_556 ?
O7 P2 O6 K4 141.7(3) . . . 3_667 ?
O7 P2 O6 K4 70.1(2) . . . 1_554 ?
O7 P2 O6 B1 -11.4(6) . . . . ?
O7 P2 O8 K1 171.8(4) . . . 3_666 ?
O7 P2 O8 K4 53.6(3) . . . 4_575 ?
O7 P2 O8 K4 -58.4(3) . . . 1_554 ?
O7 P2 O9 K1 110.0(2) . . . 1_556 ?
O7 P2 O9 K2 8.2(3) . . . 4_576 ?
O7 P2 O9 K4 -117.1(4) . . . . ?
O8 P2 O6 K1 130.8(3) . . . 1_556 ?
O8 P2 O6 K4 -44.5(3) . . . 1_554 ?
O8 P2 O6 K4 27.1(4) . . . 3_667 ?
O8 P2 O6 B1 -126.0(5) . . . . ?
O8 P2 O7 K2 -134.3(2) . . . 4_576 ?
O8 P2 O7 K2 -42.0(6) . . . . ?
O8 P2 O7 K4 47.1(2) . . . 1_554 ?
O8 P2 O7 B2 129.3(5) . . . . ?
O8 P2 O9 K1 -126.9(3) . . . 1_556 ?
O8 P2 O9 K2 131.3(3) . . . 4_576 ?
O8 P2 O9 K4 5.9(6) . . . . ?
O9 P2 O6 K1 2.9(3) . . . 1_556 ?
O9 P2 O6 K4 -172.4(2) . . . 1_554 ?
O9 P2 O6 K4 -100.8(3) . . . 3_667 ?
O9 P2 O6 B1 106.1(5) . . . . ?
O9 P2 O7 K2 -6.5(3) . . . 4_576 ?
O9 P2 O7 K2 85.8(5) . . . . ?
O9 P2 O7 K4 175.0(2) . . . 1_554 ?
O9 P2 O7 B2 -102.8(5) . . . . ?
O9 P2 O8 K1 47.6(5) . . . 3_666 ?
O9 P2 O8 K4 177.4(2) . . . 1_554 ?
O9 P2 O8 K4 -70.6(3) . . . 4_575 ?
F1 B1 O2 K1 104.7(4) . . . 1_556 ?
F1 B1 O2 K1 15.7(4) . . . 4_566 ?
F1 B1 O2 K3 -77.1(4) . . . 1_554 ?
F1 B1 O2 P1 -154.7(4) . . . . ?
F1 B1 O5 K2 1.4(13) . . . 4_575 ?
F1 B1 O5 K3 71.8(5) . . . 1_554 ?
F1 B1 O5 K4 -73.4(5) . . . 1_554 ?
F1 B1 O5 B2 -177.6(5) . . . . ?
F1 B1 O6 K1 -105.0(4) . . . 1_556 ?
F1 B1 O6 K4 -1.1(5) . . . 3_667 ?
F1 B1 O6 K4 79.4(4) . . . 1_554 ?
F1 B1 O6 P2 156.2(4) . . . . ?
F2 B2 O4 K2 -104.8(4) . . . 4_576 ?
F2 B2 O4 K3 6.6(5) . . . 3_567 ?
F2 B2 O4 P1 147.0(4) . . . . ?
F2 B2 O5 K2 1.5(5) . . . 4_575 ?
F2 B2 O5 K3 -76.2(5) . . . 1_554 ?
F2 B2 O5 K4 80.4(5) . . . 1_554 ?
F2 B2 O5 B1 -178.9(5) . . . . ?
F2 B2 O7 K2 106.1(4) . . . 4_576 ?
F2 B2 O7 K2 13.7(4) . . . . ?
F2 B2 O7 K4 -86.5(4) . . . 1_554 ?
F2 B2 O7 P2 -161.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.881(2)
2 0.119(2)

