# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_555
_database_code_depnum_ccdc_archive 'CCDC 2375701'
loop_
_audit_author_name
_audit_author_address
'Changyou Liu'
;Xinjiang university
China
;
_audit_update_record             
;
2024-08-05 deposited with the CCDC.	2024-11-15 downloaded from the CCDC.
;
_audit_creation_date             2023-11-24
_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         'B8 Cs1.131 N O16 Rb1.869'
_chemical_formula_sum            'B8 Cs1.13 N O16 Rb1.87'
_chemical_formula_weight         666.51
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   8.7357(4)
_cell_length_b                   12.7597(6)
_cell_length_c                   14.3635(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1601.03(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    104
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      17.37
_cell_measurement_theta_min      4.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.336
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.4025
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1755 before and 0.0692 after correction.
The Ratio of minimum to maximum transmission is 0.5407.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.765
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1225
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13105
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         2.826
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                3306
_reflns_number_total             3673
_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 V8.40B (?, 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         0.698
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.041(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3673
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0606
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.95863
 0.04137
2. Uiso/Uaniso restraints and constraints
;
_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
Cs1 Cs 0.11513(7) 0.23699(4) 0.73900(5) 0.02788(18) Uani 0.579(12) 1 d . . P .
.
Rb1 Rb 0.11513(7) 0.23699(4) 0.73900(5) 0.02788(18) Uani 0.421(12) 1 d . . P .
.
Cs2 Cs 0.43723(8) 0.01352(5) 0.50584(4) 0.0321(2) Uani 0.441(11) 1 d . . P . .
Rb2 Rb 0.43723(8) 0.01352(5) 0.50584(4) 0.0321(2) Uani 0.559(11) 1 d . . P . .
Cs3 Cs 0.99111(10) 0.51936(6) 0.52717(5) 0.0306(2) Uani 0.111(10) 1 d . . P . .
Rb3 Rb 0.99111(10) 0.51936(6) 0.52717(5) 0.0306(2) Uani 0.889(10) 1 d . . P . .
O5 O 0.7503(7) 0.2747(4) 0.6257(3) 0.0228(13) Uani 1 1 d . . . . .
O4 O 0.8145(6) 0.1123(4) 0.6968(3) 0.0196(11) Uani 1 1 d . . . . .
O11 O 0.8556(7) 0.4925(4) 0.2301(4) 0.0246(12) Uani 1 1 d . . . . .
O12 O 1.1095(6) 0.4345(4) 0.2336(4) 0.0244(11) Uani 1 1 d . . . . .
O6 O 0.7184(6) 0.1733(4) 0.4911(4) 0.0240(13) Uani 1 1 d . . . . .
O9 O 0.7698(7) 0.3570(4) 0.4801(4) 0.0232(12) Uani 1 1 d . . . . .
O1 O 0.3549(5) 0.0657(4) 0.7450(4) 0.0188(10) Uani 1 1 d . . . . .
O7 O 0.6783(6) 0.0691(4) 0.3619(3) 0.0218(12) Uani 1 1 d . . . . .
O3 O 0.5557(6) 0.1708(4) 0.6933(3) 0.0208(11) Uani 1 1 d . . . . .
O10 O 0.9339(6) 0.3734(4) 0.3477(3) 0.0255(13) Uani 1 1 d . . . . .
O2 O 0.6121(6) 0.0098(4) 0.7694(4) 0.0234(12) Uani 1 1 d . . . . .
O8 O 0.7254(7) 0.2514(4) 0.3408(4) 0.0257(13) Uani 1 1 d . . . . .
O13 O 1.1724(6) 0.5658(4) 0.3419(4) 0.0266(13) Uani 1 1 d . . . . .
N1 N 1.2400(13) 0.2571(7) 0.5054(6) 0.047(2) Uani 1 1 d . . . . .
O15 O 1.2007(10) 0.3403(6) 0.5423(6) 0.062(2) Uani 1 1 d . . . . .
O16 O 1.1716(11) 0.1744(6) 0.5240(7) 0.074(3) Uani 1 1 d . . . . .
B4 B 0.7489(10) 0.2697(6) 0.5312(6) 0.0170(16) Uani 1 1 d . . . . .
B8 B 1.2119(10) 0.5033(7) 0.2695(6) 0.0170(18) Uani 1 1 d . . . . .
B7 B 0.9640(10) 0.4306(7) 0.2731(6) 0.0200(18) Uani 1 1 d . . . . .
B2 B 0.5084(9) 0.0790(6) 0.7383(6) 0.0169(15) Uani 1 1 d . . . . .
B3 B 0.7092(10) 0.1845(7) 0.6759(5) 0.0187(17) Uani 1 1 d . . . . .
B5 B 0.7079(9) 0.1657(7) 0.3946(5) 0.0164(16) Uani 1 1 d . . . . .
O14 O 1.3574(12) 0.2550(7) 0.4545(6) 0.075(3) Uani 1 1 d . . . . .
B6 B 0.7753(11) 0.3534(6) 0.3779(6) 0.0198(18) Uani 1 1 d . . . . .
B1 B 0.2782(9) -0.0323(6) 0.7675(5) 0.0166(18) 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 O5 3.611(6) 1_455 ?
Cs1 O4 3.130(5) 1_455 ?
Cs1 O11 3.463(5) 2_665 ?
Cs1 O12 3.485(5) 4_655 ?
Cs1 O1 3.029(5) . ?
Cs1 O2 3.179(6) 3_455 ?
Cs1 O8 3.320(6) 4 ?
Cs1 N1 3.538(9) 1_455 ?
Cs1 O15 3.206(9) 1_455 ?
Cs1 O16 3.228(9) 1_455 ?
Cs1 B5 3.713(8) 4 ?
Cs1 O14 3.114(9) 4_655 ?
Cs2 O4 3.354(5) 3_455 ?
Cs2 O6 3.063(5) 3_455 ?
Cs2 O6 3.199(5) . ?
Cs2 O7 3.240(5) 3_455 ?
Cs2 O7 3.034(5) . ?
Cs2 O2 3.436(6) 2_654 ?
Cs2 O16 3.164(8) 3_455 ?
Cs2 O16 3.109(9) 1_455 ?
Cs2 B2 3.498(8) . ?
Cs2 B5 3.452(8) . ?
Cs2 B5 3.434(8) 3_455 ?
Cs2 O14 3.244(9) 1_455 ?
Cs3 O11 3.211(6) 2_765 ?
Cs3 O12 3.149(6) 2_765 ?
Cs3 O9 2.979(6) 3_565 ?
Cs3 O9 2.913(5) . ?
Cs3 O10 3.219(5) . ?
Cs3 O13 3.152(5) . ?
Cs3 O15 2.936(8) . ?
Cs3 O15 3.113(9) 3_465 ?
Cs3 B4 3.510(9) 3_565 ?
Cs3 B7 3.611(8) 2_765 ?
Cs3 O14 3.277(9) 3_465 ?
Cs3 B6 3.555(9) . ?
O5 B4 1.359(10) . ?
O5 B3 1.405(9) . ?
O4 B3 1.336(10) . ?
O4 B1 1.474(9) 3 ?
O11 B8 1.378(11) 3_465 ?
O11 B7 1.379(10) . ?
O12 B8 1.355(10) . ?
O12 B7 1.393(10) . ?
O6 B4 1.384(9) . ?
O6 B5 1.392(9) . ?
O9 B4 1.346(9) . ?
O9 B6 1.470(9) . ?
O1 B2 1.355(9) . ?
O1 B1 1.455(9) . ?
O7 B5 1.345(9) . ?
O7 B1 1.485(9) 2_654 ?
O3 B2 1.400(9) . ?
O3 B3 1.375(10) . ?
O10 B7 1.323(10) . ?
O10 B6 1.474(10) . ?
O2 B2 1.342(9) . ?
O2 B1 1.479(10) 3 ?
O8 B5 1.347(9) . ?
O8 B6 1.472(10) . ?
O13 B8 1.355(10) . ?
O13 B6 1.462(10) 3_565 ?
N1 O15 1.235(10) . ?
N1 O16 1.242(11) . ?
N1 O14 1.259(13) . ?

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
O5 Cs1 B5 68.48(14) 1_455 4 ?
O4 Cs1 O5 40.53(12) 1_455 1_455 ?
O4 Cs1 O11 124.15(14) 1_455 2_665 ?
O4 Cs1 O12 160.50(13) 1_455 4_655 ?
O4 Cs1 O2 61.06(14) 1_455 3_455 ?
O4 Cs1 O8 50.32(13) 1_455 4 ?
O4 Cs1 N1 96.44(19) 1_455 1_455 ?
O4 Cs1 O15 103.55(18) 1_455 1_455 ?
O4 Cs1 O16 79.48(18) 1_455 1_455 ?
O4 Cs1 B5 49.78(14) 1_455 4 ?
O11 Cs1 O5 85.16(12) 2_665 1_455 ?
O11 Cs1 O12 39.44(13) 2_665 4_655 ?
O11 Cs1 N1 82.52(16) 2_665 1_455 ?
O11 Cs1 B5 108.81(16) 2_665 4 ?
O12 Cs1 O5 120.20(12) 4_655 1_455 ?
O12 Cs1 N1 73.4(2) 4_655 1_455 ?
O12 Cs1 B5 135.65(16) 4_655 4 ?
O1 Cs1 O5 136.00(13) . 1_455 ?
O1 Cs1 O4 102.64(14) . 1_455 ?
O1 Cs1 O11 132.01(13) . 2_665 ?
O1 Cs1 O12 92.58(13) . 4_655 ?
O1 Cs1 O2 44.52(13) . 3_455 ?
O1 Cs1 O8 130.33(14) . 4 ?
O1 Cs1 N1 82.3(2) . 1_455 ?
O1 Cs1 O15 99.22(17) . 1_455 ?
O1 Cs1 O16 75.08(19) . 1_455 ?
O1 Cs1 B5 109.38(16) . 4 ?
O1 Cs1 O14 88.4(2) . 4_655 ?
O2 Cs1 O5 100.76(13) 3_455 1_455 ?
O2 Cs1 O11 173.12(16) 3_455 2_665 ?
O2 Cs1 O12 136.46(13) 3_455 4_655 ?
O2 Cs1 O8 89.24(14) 3_455 4 ?
O2 Cs1 N1 101.82(17) 3_455 1_455 ?
O2 Cs1 O15 122.02(16) 3_455 1_455 ?
O2 Cs1 O16 83.54(17) 3_455 1_455 ?
O2 Cs1 B5 70.63(16) 3_455 4 ?
O8 Cs1 O5 53.15(11) 4 1_455 ?
O8 Cs1 O11 91.56(13) 4 2_665 ?
O8 Cs1 O12 126.05(13) 4 4_655 ?
O8 Cs1 N1 133.6(2) 4 1_455 ?
O8 Cs1 B5 21.15(15) 4 4 ?
N1 Cs1 O5 80.5(2) 1_455 1_455 ?
N1 Cs1 B5 145.4(2) 1_455 4 ?
O15 Cs1 O5 75.75(18) 1_455 1_455 ?
O15 Cs1 O11 62.64(16) 1_455 2_665 ?
O15 Cs1 O12 61.45(18) 1_455 4_655 ?
O15 Cs1 O8 125.06(18) 1_455 4 ?
O15 Cs1 N1 20.34(17) 1_455 1_455 ?
O15 Cs1 O16 39.02(19) 1_455 1_455 ?
O15 Cs1 B5 144.0(2) 1_455 4 ?
O16 Cs1 O5 74.74(19) 1_455 1_455 ?
O16 Cs1 O11 101.54(17) 1_455 2_665 ?
O16 Cs1 O12 92.99(18) 1_455 4_655 ?
O16 Cs1 O8 124.90(19) 1_455 4 ?
O16 Cs1 N1 20.51(19) 1_455 1_455 ?
O16 Cs1 B5 129.2(2) 1_455 4 ?
O14 Cs1 O5 120.4(2) 4_655 1_455 ?
O14 Cs1 O4 107.1(2) 4_655 1_455 ?
O14 Cs1 O11 87.56(19) 4_655 2_665 ?
O14 Cs1 O12 85.1(2) 4_655 4_655 ?
O14 Cs1 O2 86.40(19) 4_655 3_455 ?
O14 Cs1 O8 68.1(2) 4_655 4 ?
O14 Cs1 N1 156.1(3) 4_655 1_455 ?
O14 Cs1 O15 145.9(2) 4_655 1_455 ?
O14 Cs1 O16 163.3(2) 4_655 1_455 ?
O14 Cs1 B5 58.5(2) 4_655 4 ?
O4 Cs2 O2 136.62(13) 3_455 2_654 ?
O4 Cs2 B2 52.44(15) 3_455 . ?
O4 Cs2 B5 82.83(15) 3_455 3_455 ?
O4 Cs2 B5 150.07(16) 3_455 . ?
O6 Cs2 O4 127.19(14) . 3_455 ?
O6 Cs2 O4 58.97(14) 3_455 3_455 ?
O6 Cs2 O6 166.08(16) 3_455 . ?
O6 Cs2 O7 134.51(13) . 3_455 ?
O6 Cs2 O7 42.87(14) 3_455 3_455 ?
O6 Cs2 O2 77.65(14) 3_455 2_654 ?
O6 Cs2 O2 94.94(14) . 2_654 ?
O6 Cs2 O16 93.09(18) 3_455 1_455 ?
O6 Cs2 O16 79.62(19) 3_455 3_455 ?
O6 Cs2 B2 76.96(16) . . ?
O6 Cs2 B2 111.28(16) 3_455 . ?
O6 Cs2 B5 146.46(17) 3_455 . ?
O6 Cs2 B5 147.30(17) . 3_455 ?
O6 Cs2 B5 23.77(16) . . ?
O6 Cs2 B5 23.87(16) 3_455 3_455 ?
O6 Cs2 O14 62.9(2) . 1_455 ?
O6 Cs2 O14 126.1(2) 3_455 1_455 ?
O7 Cs2 O4 152.96(13) . 3_455 ?
O7 Cs2 O4 98.21(13) 3_455 3_455 ?
O7 Cs2 O6 124.60(14) . 3_455 ?
O7 Cs2 O6 43.39(13) . . ?
O7 Cs2 O7 97.24(13) . 3_455 ?
O7 Cs2 O2 41.75(13) 3_455 2_654 ?
O7 Cs2 O2 55.53(13) . 2_654 ?
O7 Cs2 O16 77.53(19) . 3_455 ?
O7 Cs2 O16 114.89(19) . 1_455 ?
O7 Cs2 B2 144.16(15) 3_455 . ?
O7 Cs2 B2 118.10(15) . . ?
O7 Cs2 B5 23.01(15) 3_455 3_455 ?
O7 Cs2 B5 22.78(15) . . ?
O7 Cs2 B5 111.48(16) 3_455 . ?
O7 Cs2 B5 104.10(17) . 3_455 ?
O7 Cs2 O14 76.85(19) . 1_455 ?
O7 Cs2 O14 90.8(2) 3_455 1_455 ?
O2 Cs2 B2 170.55(15) 2_654 . ?
O2 Cs2 B5 71.17(16) 2_654 . ?
O16 Cs2 O4 90.49(19) 1_455 3_455 ?
O16 Cs2 O4 77.11(19) 3_455 3_455 ?
O16 Cs2 O6 89.52(19) 3_455 . ?
O16 Cs2 O6 99.07(18) 1_455 . ?
O16 Cs2 O7 75.36(19) 1_455 3_455 ?
O16 Cs2 O7 105.0(2) 3_455 3_455 ?
O16 Cs2 O2 92.7(2) 1_455 2_654 ?
O16 Cs2 O2 95.6(2) 3_455 2_654 ?
O16 Cs2 O16 167.5(3) 1_455 3_455 ?
O16 Cs2 B2 84.0(2) 1_455 . ?
O16 Cs2 B2 89.3(2) 3_455 . ?
O16 Cs2 B5 84.9(2) 3_455 3_455 ?
O16 Cs2 B5 91.2(2) 3_455 . ?
O16 Cs2 B5 92.5(2) 1_455 3_455 ?
O16 Cs2 B5 100.3(2) 1_455 . ?
O16 Cs2 O14 39.8(2) 1_455 1_455 ?
O16 Cs2 O14 151.4(3) 3_455 1_455 ?
B5 Cs2 O2 53.81(16) 3_455 2_654 ?
B5 Cs2 B2 134.97(18) 3_455 . ?
B5 Cs2 B2 100.69(18) . . ?
B5 Cs2 B5 124.0(2) 3_455 . ?
O14 Cs2 O4 124.86(17) 1_455 3_455 ?
O14 Cs2 O2 80.26(18) 1_455 2_654 ?
O14 Cs2 B2 91.6(2) 1_455 . ?
O14 Cs2 B5 60.5(2) 1_455 . ?
O14 Cs2 B5 113.7(2) 1_455 3_455 ?
O11 Cs3 O10 139.84(13) 2_765 . ?
O11 Cs3 B4 75.74(17) 2_765 3_565 ?
O11 Cs3 B7 22.35(17) 2_765 2_765 ?
O11 Cs3 O14 118.62(19) 2_765 3_465 ?
O11 Cs3 B6 137.78(16) 2_765 . ?
O12 Cs3 O11 43.13(14) 2_765 2_765 ?
O12 Cs3 O10 145.00(13) 2_765 . ?
O12 Cs3 O13 154.15(13) 2_765 . ?
O12 Cs3 B4 91.14(17) 2_765 3_565 ?
O12 Cs3 B7 22.46(17) 2_765 2_765 ?
O12 Cs3 O14 92.06(18) 2_765 3_465 ?
O12 Cs3 B6 122.12(17) 2_765 . ?
O9 Cs3 O11 83.69(14) 3_565 2_765 ?
O9 Cs3 O11 116.98(14) . 2_765 ?
O9 Cs3 O12 110.03(14) 3_565 2_765 ?
O9 Cs3 O12 99.57(14) . 2_765 ?
O9 Cs3 O9 150.06(18) . 3_565 ?
O9 Cs3 O10 45.56(14) . . ?
O9 Cs3 O10 104.59(14) 3_565 . ?
O9 Cs3 O13 105.74(14) . . ?
O9 Cs3 O13 45.45(14) 3_565 . ?
O9 Cs3 O15 83.0(2) . . ?
O9 Cs3 O15 83.37(18) . 3_465 ?
O9 Cs3 O15 112.16(17) 3_565 3_465 ?
O9 Cs3 B4 22.05(16) 3_565 3_565 ?
O9 Cs3 B4 167.17(17) . 3_565 ?
O9 Cs3 B7 115.13(17) . 2_765 ?
O9 Cs3 B7 92.26(18) 3_565 2_765 ?
O9 Cs3 O14 75.7(2) 3_565 3_465 ?
O9 Cs3 O14 108.3(2) . 3_465 ?
O9 Cs3 B6 23.72(16) . . ?
O9 Cs3 B6 127.75(17) 3_565 . ?
O10 Cs3 B4 123.82(17) . 3_565 ?
O10 Cs3 B7 154.48(18) . 2_765 ?
O10 Cs3 O14 101.42(19) . 3_465 ?
O10 Cs3 B6 24.49(17) . . ?
O13 Cs3 O11 124.44(15) . 2_765 ?
O13 Cs3 O10 60.72(14) . . ?
O13 Cs3 B4 63.10(16) . 3_565 ?
O13 Cs3 B7 137.54(17) . 2_765 ?
O13 Cs3 O14 75.25(19) . 3_465 ?
O13 Cs3 B6 82.49(16) . . ?
O15 Cs3 O11 68.65(19) . 2_765 ?
O15 Cs3 O11 107.66(18) 3_465 2_765 ?
O15 Cs3 O12 104.46(19) . 2_765 ?
O15 Cs3 O12 66.36(18) 3_465 2_765 ?
O15 Cs3 O9 85.4(2) . 3_565 ?
O15 Cs3 O10 72.91(19) . . ?
O15 Cs3 O10 105.20(18) 3_465 . ?
O15 Cs3 O13 84.0(2) . . ?
O15 Cs3 O13 111.12(18) 3_465 . ?
O15 Cs3 O15 161.9(3) . 3_465 ?
O15 Cs3 B4 94.6(2) 3_465 3_565 ?
O15 Cs3 B4 101.3(2) . 3_565 ?
O15 Cs3 B7 85.3(2) 3_465 2_765 ?
O15 Cs3 B7 89.8(2) . 2_765 ?
O15 Cs3 O14 158.3(3) . 3_465 ?
O15 Cs3 O14 39.3(2) 3_465 3_465 ?
O15 Cs3 B6 84.9(2) . . ?
O15 Cs3 B6 87.3(2) 3_465 . ?
B4 Cs3 B7 77.2(2) 3_565 2_765 ?
B4 Cs3 B6 143.81(18) 3_565 . ?
O14 Cs3 B4 63.9(2) 3_465 3_565 ?
O14 Cs3 B7 101.2(2) 3_465 2_765 ?
O14 Cs3 B6 98.2(2) 3_465 . ?
B6 Cs3 B7 138.86(19) . 2_765 ?
Cs1 O5 Cs3 142.88(15) 1_655 3_465 ?
B4 O5 Cs1 116.9(5) . 1_655 ?
B4 O5 Cs3 69.5(4) . 3_465 ?
B4 O5 B3 118.1(6) . . ?
B3 O5 Cs1 83.4(4) . 1_655 ?
B3 O5 Cs3 127.9(5) . 3_465 ?
Cs1 O4 Cs2 97.66(13) 1_655 3 ?
B3 O4 Cs1 105.7(4) . 1_655 ?
B3 O4 Cs2 111.5(4) . 3 ?
B3 O4 B1 119.0(6) . 3 ?
B1 O4 Cs1 113.5(4) 3 1_655 ?
B1 O4 Cs2 107.5(4) 3 3 ?
Cs3 O11 Cs1 92.86(13) 2_764 2_664 ?
B8 O11 Cs1 90.8(4) 3_465 2_664 ?
B8 O11 Cs3 139.0(5) 3_465 2_764 ?
B8 O11 B7 117.6(6) 3_465 . ?
B7 O11 Cs1 120.3(5) . 2_664 ?
B7 O11 Cs3 95.4(4) . 2_764 ?
Cs3 O12 Cs1 110.41(17) 2_764 4_654 ?
B8 O12 Cs1 90.2(4) . 4_654 ?
B8 O12 Cs3 114.9(5) . 2_764 ?
B8 O12 B7 118.1(6) . . ?
B7 O12 Cs1 126.6(5) . 4_654 ?
B7 O12 Cs3 97.8(4) . 2_764 ?
Cs2 O6 Cs2 88.76(12) 3 . ?
B4 O6 Cs2 133.4(5) . . ?
B4 O6 Cs2 122.8(5) . 3 ?
B4 O6 B5 119.3(6) . . ?
B5 O6 Cs2 88.3(4) . . ?
B5 O6 Cs2 93.2(4) . 3 ?
Cs3 O9 Cs3 96.50(14) . 3_465 ?
B4 O9 Cs3 123.5(5) . . ?
B4 O9 Cs3 101.8(5) . 3_465 ?
B4 O9 B6 121.5(6) . . ?
B6 O9 Cs3 103.4(4) . . ?
B6 O9 Cs3 105.7(4) . 3_465 ?
Cs1 O1 Cs2 104.28(16) . . ?
B2 O1 Cs1 126.3(4) . . ?
B2 O1 Cs2 75.9(4) . . ?
B2 O1 B1 125.4(6) . . ?
B1 O1 Cs1 107.9(4) . . ?
B1 O1 Cs2 98.4(4) . . ?
Cs2 O7 Cs1 88.86(13) . 4_554 ?
Cs2 O7 Cs1 162.95(16) 3 4_554 ?
Cs2 O7 Cs2 88.51(12) . 3 ?
B5 O7 Cs1 76.9(4) . 4_554 ?
B5 O7 Cs2 96.3(4) . . ?
B5 O7 Cs2 86.6(4) . 3 ?
B5 O7 B1 124.0(6) . 2_654 ?
B1 O7 Cs1 85.8(4) 2_654 4_554 ?
B1 O7 Cs2 107.5(4) 2_654 3 ?
B1 O7 Cs2 136.6(4) 2_654 . ?
B2 O3 Cs2 77.9(4) . . ?
B3 O3 Cs2 102.8(4) . . ?
B3 O3 B2 118.6(6) . . ?
B7 O10 Cs3 107.4(5) . . ?
B7 O10 B6 121.4(6) . . ?
B6 O10 Cs3 90.6(4) . . ?
Cs1 O2 Cs2 92.93(13) 3 2_655 ?
B2 O2 Cs1 127.7(5) . 3 ?
B2 O2 Cs2 107.5(4) . 2_655 ?
B2 O2 B1 121.9(6) . 3 ?
B1 O2 Cs1 100.4(4) 3 3 ?
B1 O2 Cs2 99.1(4) 3 2_655 ?
B5 O8 Cs1 96.1(5) . 4_554 ?
B5 O8 B6 122.9(6) . . ?
B6 O8 Cs1 118.2(5) . 4_554 ?
B8 O13 Cs3 131.7(5) . . ?
B8 O13 B6 122.0(6) . 3_565 ?
B6 O13 Cs3 98.2(4) 3_565 . ?
Cs1 N1 Cs2 94.8(2) 1_655 1_655 ?
Cs1 N1 Cs3 99.4(2) 1_655 3_565 ?
Cs2 N1 Cs3 113.3(3) 1_655 3_565 ?
O15 N1 Cs1 64.5(5) . 1_655 ?
O15 N1 Cs2 152.3(7) . 1_655 ?
O15 N1 Cs3 56.8(6) . 3_565 ?
O15 N1 O16 120.3(10) . . ?
O15 N1 O14 119.6(10) . . ?
O16 N1 Cs1 65.5(6) . 1_655 ?
O16 N1 Cs2 59.3(6) . 1_655 ?
O16 N1 Cs3 160.8(8) . 3_565 ?
O16 N1 O14 119.9(10) . . ?
O14 N1 Cs1 143.1(8) . 1_655 ?
O14 N1 Cs2 65.6(6) . 1_655 ?
O14 N1 Cs3 64.7(6) . 3_565 ?
Cs3 O15 Cs1 103.9(3) . 1_655 ?
Cs3 O15 Cs1 119.2(3) 3_565 1_655 ?
Cs3 O15 Cs3 93.2(2) . 3_565 ?
N1 O15 Cs1 95.2(6) . 1_655 ?
N1 O15 Cs3 103.8(7) . 3_565 ?
N1 O15 Cs3 144.1(7) . . ?
Cs2 O16 Cs1 99.6(2) 3 1_655 ?
Cs2 O16 Cs1 111.0(3) 1_655 1_655 ?
Cs2 O16 Cs2 88.6(2) 1_655 3 ?
N1 O16 Cs1 94.0(6) . 1_655 ?
N1 O16 Cs2 159.6(8) . 3 ?
N1 O16 Cs2 100.6(7) . 1_655 ?
Cs3 B4 Cs3 73.50(15) 3_465 . ?
O5 B4 Cs3 88.3(4) . . ?
O5 B4 Cs3 89.2(4) . 3_465 ?
O5 B4 O6 117.4(7) . . ?
O6 B4 Cs3 123.4(5) . 3_465 ?
O6 B4 Cs3 147.2(5) . . ?
O9 B4 Cs3 56.2(4) . 3_465 ?
O9 B4 Cs3 39.4(4) . . ?
O9 B4 O5 120.2(7) . . ?
O9 B4 O6 122.3(7) . . ?
Cs1 B8 Cs3 90.68(19) 4_654 2_764 ?
O11 B8 Cs1 67.6(4) 3_565 4_654 ?
O11 B8 Cs3 92.9(4) 3_565 2_764 ?
O12 B8 Cs1 68.5(4) . 4_654 ?
O12 B8 Cs3 46.8(4) . 2_764 ?
O12 B8 O11 118.1(7) . 3_565 ?
O13 B8 Cs1 136.6(5) . 4_654 ?
O13 B8 Cs3 127.6(5) . 2_764 ?
O13 B8 O11 121.6(7) . 3_565 ?
O13 B8 O12 120.3(7) . . ?
Cs3 B7 Cs3 150.9(3) 2_764 . ?
O11 B7 Cs3 62.3(4) . 2_764 ?
O11 B7 Cs3 107.5(5) . . ?
O11 B7 O12 115.1(7) . . ?
O12 B7 Cs3 59.8(4) . 2_764 ?
O12 B7 Cs3 108.7(5) . . ?
O10 B7 Cs3 53.4(4) . . ?
O10 B7 Cs3 155.7(6) . 2_764 ?
O10 B7 O11 122.9(7) . . ?
O10 B7 O12 122.1(7) . . ?
O1 B2 Cs2 82.0(5) . . ?
O1 B2 O3 115.5(6) . . ?
O3 B2 Cs2 79.1(4) . . ?
O2 B2 Cs2 106.3(5) . . ?
O2 B2 O1 124.2(6) . . ?
O2 B2 O3 120.3(6) . . ?
O5 B3 Cs1 74.6(4) . 1_655 ?
O4 B3 Cs1 54.1(4) . 1_655 ?
O4 B3 O5 120.3(7) . . ?
O4 B3 O3 122.8(7) . . ?
O3 B3 Cs1 155.2(5) . 1_655 ?
O3 B3 O5 116.5(7) . . ?
Cs2 B5 Cs1 152.4(3) 3 4_554 ?
Cs2 B5 Cs1 84.02(18) . 4_554 ?
Cs2 B5 Cs2 79.03(17) 3 . ?
O6 B5 Cs1 129.2(5) . 4_554 ?
O6 B5 Cs2 67.9(4) . . ?
O6 B5 Cs2 63.0(4) . 3 ?
O7 B5 Cs1 82.4(4) . 4_554 ?
O7 B5 Cs2 70.4(4) . 3 ?
O7 B5 Cs2 60.9(4) . . ?
O7 B5 O6 115.1(6) . . ?
O7 B5 O8 124.4(6) . . ?
O8 B5 Cs1 62.8(4) . 4_554 ?
O8 B5 Cs2 143.1(6) . . ?
O8 B5 Cs2 137.8(5) . 3 ?
O8 B5 O6 120.5(7) . . ?
Cs1 O14 Cs2 98.0(2) 4_654 1_655 ?
Cs1 O14 Cs3 110.7(3) 4_654 3_565 ?
Cs2 O14 Cs3 133.3(4) 1_655 3_565 ?
N1 O14 Cs1 129.9(8) . 4_654 ?
N1 O14 Cs2 93.6(6) . 1_655 ?
N1 O14 Cs3 95.0(6) . 3_565 ?
Cs3 B6 Cs3 75.05(17) . 3_465 ?
O9 B6 Cs3 51.6(4) . 3_465 ?
O9 B6 Cs3 52.8(3) . . ?
O9 B6 O10 108.6(7) . . ?
O9 B6 O8 112.3(6) . . ?
O10 B6 Cs3 137.1(5) . 3_465 ?
O10 B6 Cs3 64.9(4) . . ?
O8 B6 Cs3 113.8(5) . 3_465 ?
O8 B6 Cs3 154.4(5) . . ?
O8 B6 O10 109.0(7) . . ?
O13 B6 Cs3 96.8(4) 3_465 . ?
O13 B6 Cs3 58.5(4) 3_465 3_465 ?
O13 B6 O9 108.1(6) 3_465 . ?
O13 B6 O10 110.6(6) 3_465 . ?
O13 B6 O8 108.3(7) 3_465 . ?
Cs1 B1 Cs1 151.4(2) . 3 ?
Cs1 B1 Cs2 77.15(15) . 4 ?
Cs2 B1 Cs1 122.8(2) 4 3 ?
O4 B1 Cs1 130.0(4) 3_455 . ?
O4 B1 Cs1 46.5(3) 3_455 3 ?
O4 B1 Cs2 143.3(4) 3_455 4 ?
O4 B1 O7 110.8(6) 3_455 2_655 ?
O4 B1 O2 111.0(6) 3_455 3_455 ?
O1 B1 Cs1 101.6(4) . 3 ?
O1 B1 Cs1 50.4(3) . . ?
O1 B1 Cs2 106.6(4) . 4 ?
O1 B1 O4 110.0(6) . 3_455 ?
O1 B1 O7 110.9(6) . 2_655 ?
O1 B1 O2 106.8(6) . 3_455 ?
O7 B1 Cs1 72.3(4) 2_655 3 ?
O7 B1 Cs1 119.2(4) 2_655 . ?
O7 B1 Cs2 51.5(3) 2_655 4 ?
O2 B1 Cs1 149.3(5) 3_455 3 ?
O2 B1 Cs1 56.7(4) 3_455 . ?
O2 B1 Cs2 59.2(4) 3_455 4 ?
O2 B1 O7 107.2(6) 3_455 2_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cs1 O5 B4 Cs3 -66.4(3) 1_655 . . . ?
Cs1 O5 B4 Cs3 -139.9(2) 1_655 . . 3_465 ?
Cs1 O5 B4 O6 92.3(7) 1_655 . . . ?
Cs1 O5 B4 O9 -90.7(8) 1_655 . . . ?
Cs1 O5 B3 O4 -30.0(6) 1_655 . . . ?
Cs1 O5 B3 O3 156.2(6) 1_655 . . . ?
Cs1 O4 B3 O5 36.5(7) 1_655 . . . ?
Cs1 O4 B3 O3 -150.1(6) 1_655 . . . ?
Cs1 O11 B7 Cs3 -96.5(4) 2_664 . . 2_764 ?
Cs1 O11 B7 Cs3 53.9(5) 2_664 . . . ?
Cs1 O11 B7 O12 -67.4(8) 2_664 . . . ?
Cs1 O11 B7 O10 111.1(8) 2_664 . . . ?
Cs1 O12 B8 Cs3 112.7(3) 4_654 . . 2_764 ?
Cs1 O12 B8 O11 47.7(7) 4_654 . . 3_565 ?
Cs1 O12 B8 O13 -132.4(7) 4_654 . . . ?
Cs1 O12 B7 Cs3 86.9(5) 4_654 . . . ?
Cs1 O12 B7 Cs3 -122.7(5) 4_654 . . 2_764 ?
Cs1 O12 B7 O11 -152.5(5) 4_654 . . . ?
Cs1 O12 B7 O10 29.0(10) 4_654 . . . ?
Cs1 O1 B2 Cs2 -97.5(4) . . . . ?
Cs1 O1 B2 O3 -23.7(9) . . . . ?
Cs1 O1 B2 O2 158.2(5) . . . . ?
Cs1 O1 B1 Cs1 173.56(18) . . . 3 ?
Cs1 O1 B1 Cs2 -56.8(4) . . . 4 ?
Cs1 O1 B1 O4 125.9(5) . . . 3_455 ?
Cs1 O1 B1 O7 -111.2(5) . . . 2_655 ?
Cs1 O1 B1 O2 5.3(6) . . . 3_455 ?
Cs1 O7 B5 Cs2 175.48(14) 4_554 . . 3 ?
Cs1 O7 B5 Cs2 87.35(15) 4_554 . . . ?
Cs1 O7 B5 O6 129.9(7) 4_554 . . . ?
Cs1 O7 B5 O8 -49.4(7) 4_554 . . . ?
Cs1 O2 B2 Cs2 -44.9(6) 3 . . . ?
Cs1 O2 B2 O1 46.5(10) 3 . . . ?
Cs1 O2 B2 O3 -131.6(5) 3 . . . ?
Cs1 O8 B5 Cs2 156.4(6) 4_554 . . 3 ?
Cs1 O8 B5 Cs2 -28.2(8) 4_554 . . . ?
Cs1 O8 B5 O6 -121.5(7) 4_554 . . . ?
Cs1 O8 B5 O7 57.8(8) 4_554 . . . ?
Cs1 O8 B6 Cs3 155.7(9) 4_554 . . . ?
Cs1 O8 B6 Cs3 50.2(5) 4_554 . . 3_465 ?
Cs1 O8 B6 O9 106.6(6) 4_554 . . . ?
Cs1 O8 B6 O10 -133.0(5) 4_554 . . . ?
Cs1 O8 B6 O13 -12.7(7) 4_554 . . 3_465 ?
Cs1 N1 O15 Cs3 -122.4(12) 1_655 . . . ?
Cs1 N1 O15 Cs3 121.8(4) 1_655 . . 3_565 ?
Cs1 N1 O16 Cs2 132(2) 1_655 . . 3 ?
Cs1 N1 O16 Cs2 -112.2(4) 1_655 . . 1_655 ?
Cs1 N1 O14 Cs1 166.9(5) 1_655 . . 4_654 ?
Cs1 N1 O14 Cs2 63.3(11) 1_655 . . 1_655 ?
Cs1 N1 O14 Cs3 -70.7(11) 1_655 . . 3_565 ?
Cs2 O4 B3 Cs1 -105.0(3) 3 . . 1_655 ?
Cs2 O4 B3 O5 -68.5(7) 3 . . . ?
Cs2 O4 B3 O3 104.9(6) 3 . . . ?
Cs2 O6 B4 Cs3 70.5(10) 3 . . . ?
Cs2 O6 B4 Cs3 -164.4(5) . . . . ?
Cs2 O6 B4 Cs3 -176.2(2) 3 . . 3_465 ?
Cs2 O6 B4 Cs3 -51.1(8) . . . 3_465 ?
Cs2 O6 B4 O5 -67.4(8) 3 . . . ?
Cs2 O6 B4 O5 57.7(10) . . . . ?
Cs2 O6 B4 O9 115.6(7) 3 . . . ?
Cs2 O6 B4 O9 -119.3(7) . . . . ?
Cs2 O6 B5 Cs1 150.2(4) 3 . . 4_554 ?
Cs2 O6 B5 Cs1 61.5(5) . . . 4_554 ?
Cs2 O6 B5 Cs2 -88.67(12) . . . 3 ?
Cs2 O6 B5 Cs2 88.67(12) 3 . . . ?
Cs2 O6 B5 O7 -39.6(6) . . . . ?
Cs2 O6 B5 O7 49.0(7) 3 . . . ?
Cs2 O6 B5 O8 -131.7(7) 3 . . . ?
Cs2 O6 B5 O8 139.7(7) . . . . ?
Cs2 O1 B2 O3 73.8(6) . . . . ?
Cs2 O1 B2 O2 -104.3(8) . . . . ?
Cs2 O1 B1 Cs1 65.5(2) . . . 3 ?
Cs2 O1 B1 Cs1 -108.1(3) . . . . ?
Cs2 O1 B1 Cs2 -164.84(19) . . . 4 ?
Cs2 O1 B1 O4 17.8(6) . . . 3_455 ?
Cs2 O1 B1 O7 140.8(5) . . . 2_655 ?
Cs2 O1 B1 O2 -102.8(5) . . . 3_455 ?
Cs2 O7 B5 Cs1 -87.35(15) . . . 4_554 ?
Cs2 O7 B5 Cs1 -175.48(14) 3 . . 4_554 ?
Cs2 O7 B5 Cs2 -88.13(14) 3 . . . ?
Cs2 O7 B5 Cs2 88.13(14) . . . 3 ?
Cs2 O7 B5 O6 -45.6(6) 3 . . . ?
Cs2 O7 B5 O6 42.6(7) . . . . ?
Cs2 O7 B5 O8 -136.7(7) . . . . ?
Cs2 O7 B5 O8 135.1(8) 3 . . . ?
Cs2 O3 B2 O1 -75.6(6) . . . . ?
Cs2 O3 B2 O2 102.6(7) . . . . ?
Cs2 O3 B3 Cs1 -154.8(11) . . . 1_655 ?
Cs2 O3 B3 O5 93.4(6) . . . . ?
Cs2 O3 B3 O4 -80.3(7) . . . . ?
Cs2 O2 B2 Cs2 -153.07(19) 2_655 . . . ?
Cs2 O2 B2 O1 -61.7(8) 2_655 . . . ?
Cs2 O2 B2 O3 120.2(6) 2_655 . . . ?
Cs2 N1 O15 Cs1 -44.9(16) 1_655 . . 1_655 ?
Cs2 N1 O15 Cs3 76.9(15) 1_655 . . 3_565 ?
Cs2 N1 O15 Cs3 -167.3(7) 1_655 . . . ?
Cs2 N1 O16 Cs1 112.2(4) 1_655 . . 1_655 ?
Cs2 N1 O16 Cs2 -116(2) 1_655 . . 3 ?
Cs2 N1 O14 Cs1 103.6(7) 1_655 . . 4_654 ?
Cs2 N1 O14 Cs3 -134.0(4) 1_655 . . 3_565 ?
Cs3 O5 B4 Cs3 73.51(14) 3_465 . . . ?
Cs3 O5 B4 O6 -127.8(8) 3_465 . . . ?
Cs3 O5 B4 O9 49.2(7) 3_465 . . . ?
Cs3 O5 B3 Cs1 -158.0(4) 3_465 . . 1_655 ?
Cs3 O5 B3 O4 172.1(4) 3_465 . . . ?
Cs3 O5 B3 O3 -1.7(9) 3_465 . . . ?
Cs3 O11 B7 Cs3 150.3(2) 2_764 . . . ?
Cs3 O11 B7 O12 29.1(7) 2_764 . . . ?
Cs3 O11 B7 O10 -152.4(7) 2_764 . . . ?
Cs3 O12 B8 Cs1 -112.7(3) 2_764 . . 4_654 ?
Cs3 O12 B8 O11 -65.0(8) 2_764 . . 3_565 ?
Cs3 O12 B8 O13 114.9(7) 2_764 . . . ?
Cs3 O12 B7 Cs3 -150.5(2) 2_764 . . . ?
Cs3 O12 B7 O11 -29.9(7) 2_764 . . . ?
Cs3 O12 B7 O10 151.6(7) 2_764 . . . ?
Cs3 O9 B4 Cs3 -106.1(4) 3_465 . . . ?
Cs3 O9 B4 Cs3 106.1(4) . . . 3_465 ?
Cs3 O9 B4 O5 -65.8(8) 3_465 . . . ?
Cs3 O9 B4 O5 40.3(10) . . . . ?
Cs3 O9 B4 O6 -142.8(6) . . . . ?
Cs3 O9 B4 O6 111.1(7) 3_465 . . . ?
Cs3 O9 B6 Cs3 100.8(2) 3_465 . . . ?
Cs3 O9 B6 Cs3 -100.8(2) . . . 3_465 ?
Cs3 O9 B6 O10 35.2(6) . . . . ?
Cs3 O9 B6 O10 136.1(5) 3_465 . . . ?
Cs3 O9 B6 O8 -103.4(6) 3_465 . . . ?
Cs3 O9 B6 O8 155.8(5) . . . . ?
Cs3 O9 B6 O13 16.0(6) 3_465 . . 3_465 ?
Cs3 O9 B6 O13 -84.8(6) . . . 3_465 ?
Cs3 O10 B7 Cs3 177.1(11) . . . 2_764 ?
Cs3 O10 B7 O11 -88.0(8) . . . . ?
Cs3 O10 B7 O12 90.4(8) . . . . ?
Cs3 O10 B6 Cs3 22.5(6) . . . 3_465 ?
Cs3 O10 B6 O9 -30.5(5) . . . . ?
Cs3 O10 B6 O8 -153.1(5) . . . . ?
Cs3 O10 B6 O13 87.9(6) . . . 3_465 ?
Cs3 O13 B8 Cs1 -46.7(10) . . . 4_654 ?
Cs3 O13 B8 Cs3 100.0(6) . . . 2_764 ?
Cs3 O13 B8 O11 -136.7(6) . . . 3_565 ?
Cs3 O13 B8 O12 43.4(11) . . . . ?
Cs3 N1 O15 Cs1 -121.8(4) 3_565 . . 1_655 ?
Cs3 N1 O15 Cs3 115.8(12) 3_565 . . . ?
Cs3 N1 O16 Cs1 40(2) 3_565 . . 1_655 ?
Cs3 N1 O16 Cs2 172.1(8) 3_565 . . 3 ?
Cs3 N1 O16 Cs2 -72(2) 3_565 . . 1_655 ?
Cs3 N1 O14 Cs1 -122.4(8) 3_565 . . 4_654 ?
Cs3 N1 O14 Cs2 134.0(4) 3_565 . . 1_655 ?
O15 N1 O16 Cs1 -35.5(11) . . . 1_655 ?
O15 N1 O16 Cs2 97(2) . . . 3 ?
O15 N1 O16 Cs2 -147.8(9) . . . 1_655 ?
O15 N1 O14 Cs1 -107.0(11) . . . 4_654 ?
O15 N1 O14 Cs2 149.4(9) . . . 1_655 ?
O15 N1 O14 Cs3 15.4(11) . . . 3_565 ?
O16 N1 O15 Cs1 35.9(12) . . . 1_655 ?
O16 N1 O15 Cs3 -86.5(14) . . . . ?
O16 N1 O15 Cs3 157.7(9) . . . 3_565 ?
O16 N1 O14 Cs1 78.6(13) . . . 4_654 ?
O16 N1 O14 Cs2 -24.9(11) . . . 1_655 ?
O16 N1 O14 Cs3 -159.0(9) . . . 3_565 ?
B4 O5 B3 Cs1 117.0(6) . . . 1_655 ?
B4 O5 B3 O4 87.0(9) . . . . ?
B4 O5 B3 O3 -86.8(8) . . . . ?
B4 O6 B5 Cs1 -79.0(8) . . . 4_554 ?
B4 O6 B5 Cs2 130.8(7) . . . 3 ?
B4 O6 B5 Cs2 -140.5(7) . . . . ?
B4 O6 B5 O7 179.9(7) . . . . ?
B4 O6 B5 O8 -0.8(11) . . . . ?
B4 O9 B6 Cs3 114.9(8) . . . 3_465 ?
B4 O9 B6 Cs3 -144.3(8) . . . . ?
B4 O9 B6 O10 -109.1(8) . . . . ?
B4 O9 B6 O8 11.5(11) . . . . ?
B4 O9 B6 O13 130.9(7) . . . 3_465 ?
B8 O11 B7 Cs3 154.7(7) 3_465 . . 2_764 ?
B8 O11 B7 Cs3 -54.9(7) 3_465 . . . ?
B8 O11 B7 O12 -176.2(7) 3_465 . . . ?
B8 O11 B7 O10 2.3(11) 3_465 . . . ?
B8 O12 B7 Cs3 123.7(7) . . . 2_764 ?
B8 O12 B7 Cs3 -26.8(8) . . . . ?
B8 O12 B7 O11 93.8(9) . . . . ?
B8 O12 B7 O10 -84.7(10) . . . . ?
B7 O12 B8 Cs1 132.6(7) . . . 4_654 ?
B7 O12 B8 Cs3 -114.6(7) . . . 2_764 ?
B7 O12 B8 O11 -179.6(7) . . . 3_565 ?
B7 O12 B8 O13 0.2(11) . . . . ?
B7 O10 B6 Cs3 -110.9(7) . . . . ?
B7 O10 B6 Cs3 -88.3(9) . . . 3_465 ?
B7 O10 B6 O9 -141.4(7) . . . . ?
B7 O10 B6 O8 96.0(8) . . . . ?
B7 O10 B6 O13 -22.9(10) . . . 3_465 ?
B2 O1 B1 Cs1 -13.2(8) . . . 3 ?
B2 O1 B1 Cs1 173.3(9) . . . . ?
B2 O1 B1 Cs2 116.5(7) . . . 4 ?
B2 O1 B1 O4 -60.9(10) . . . 3_455 ?
B2 O1 B1 O7 62.1(9) . . . 2_655 ?
B2 O1 B1 O2 178.6(7) . . . 3_455 ?
B2 O3 B3 Cs1 -71.8(14) . . . 1_655 ?
B2 O3 B3 O5 176.4(6) . . . . ?
B2 O3 B3 O4 2.7(10) . . . . ?
B3 O5 B4 Cs3 -163.6(6) . . . . ?
B3 O5 B4 Cs3 122.9(6) . . . 3_465 ?
B3 O5 B4 O6 -4.9(11) . . . . ?
B3 O5 B4 O9 172.2(8) . . . . ?
B3 O3 B2 Cs2 -98.1(5) . . . . ?
B3 O3 B2 O1 -173.7(6) . . . . ?
B3 O3 B2 O2 4.5(10) . . . . ?
B5 O6 B4 Cs3 -45.4(13) . . . . ?
B5 O6 B4 Cs3 67.9(8) . . . 3_465 ?
B5 O6 B4 O5 176.7(7) . . . . ?
B5 O6 B4 O9 -0.3(12) . . . . ?
B5 O8 B6 Cs3 36.3(16) . . . . ?
B5 O8 B6 Cs3 -69.2(8) . . . 3_465 ?
B5 O8 B6 O9 -12.8(11) . . . . ?
B5 O8 B6 O10 107.6(8) . . . . ?
B5 O8 B6 O13 -132.1(7) . . . 3_465 ?
O14 N1 O15 Cs1 -138.4(9) . . . 1_655 ?
O14 N1 O15 Cs3 99.2(15) . . . . ?
O14 N1 O15 Cs3 -16.6(12) . . . 3_565 ?
O14 N1 O16 Cs1 138.7(10) . . . 1_655 ?
O14 N1 O16 Cs2 -89(2) . . . 3 ?
O14 N1 O16 Cs2 26.5(12) . . . 1_655 ?
B6 O9 B4 Cs3 137.1(9) . . . . ?
B6 O9 B4 Cs3 -116.8(7) . . . 3_465 ?
B6 O9 B4 O5 177.4(7) . . . . ?
B6 O9 B4 O6 -5.7(12) . . . . ?
B6 O10 B7 Cs3 101.8(7) . . . . ?
B6 O10 B7 Cs3 -81.1(15) . . . 2_764 ?
B6 O10 B7 O11 13.8(12) . . . . ?
B6 O10 B7 O12 -167.9(7) . . . . ?
B6 O8 B5 Cs1 129.5(8) . . . 4_554 ?
B6 O8 B5 Cs2 -74.1(10) . . . 3 ?
B6 O8 B5 Cs2 101.3(10) . . . . ?
B6 O8 B5 O6 8.0(12) . . . . ?
B6 O8 B5 O7 -172.7(7) . . . . ?
B6 O13 B8 Cs1 94.8(9) 3_565 . . 4_654 ?
B6 O13 B8 Cs3 -118.5(7) 3_565 . . 2_764 ?
B6 O13 B8 O11 4.7(12) 3_565 . . 3_565 ?
B6 O13 B8 O12 -175.1(7) 3_565 . . . ?
B1 O4 B3 Cs1 129.0(6) 3 . . 1_655 ?
B1 O4 B3 O5 165.5(6) 3 . . . ?
B1 O4 B3 O3 -21.1(10) 3 . . . ?
B1 O1 B2 Cs2 90.4(7) . . . . ?
B1 O1 B2 O3 164.2(6) . . . . ?
B1 O1 B2 O2 -13.9(13) . . . . ?
B1 O7 B5 Cs1 75.6(6) 2_654 . . 4_554 ?
B1 O7 B5 Cs2 163.0(7) 2_654 . . . ?
B1 O7 B5 Cs2 -108.9(6) 2_654 . . 3 ?
B1 O7 B5 O6 -154.5(6) 2_654 . . . ?
B1 O7 B5 O8 26.2(12) 2_654 . . . ?
B1 O2 B2 Cs2 93.8(7) 3 . . . ?
B1 O2 B2 O1 -174.8(7) 3 . . . ?
B1 O2 B2 O3 7.1(11) 3 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.95863
2 0.04137

