# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 2065591'
loop_
_audit_author_name
_audit_author_address
'Pan Shilie'
;Xinjiang Technical Institute of Physics and Chemistry
China
;
_audit_update_record             
;
2021-03-01 deposited with the CCDC.	2021-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B8 Cs3 N O16'
_chemical_formula_weight         755.22

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_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. 
;

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                   8.785(6)
_cell_length_b                   13.001(9)
_cell_length_c                   14.593(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1667(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    934
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      19.51

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.010
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    6.607
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9809
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.792
_diffrn_reflns_theta_max         27.446
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_point_group_measured_fraction_full 0.950
_reflns_number_total             3559
_reflns_number_gt                2538
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_max     0.871
_reflns_Friedel_fraction_full    0.897

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0274P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00079(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 872 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.02(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3559
_refine_ls_number_parameters     254
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.0943
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_restrained_S_all      0.941
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.48624(13) 0.47675(8) 0.47258(8) 0.0310(3) Uani 1 1 d . . . . .
Cs2 Cs 0.61352(13) 0.76427(8) 0.26414(9) 0.0317(3) Uani 1 1 d . . . . .
Cs3 Cs 0.43471(14) 1.01521(8) 0.50009(8) 0.0335(3) Uani 1 1 d . . . . .
B1 B -0.030(2) 0.4325(15) 0.7244(13) 0.019(4) Uani 1 1 d . . . . .
B2 B 0.218(2) 0.5075(15) 0.7278(16) 0.020(4) Uani 1 1 d . U . . .
B3 B 0.278(2) 0.6504(14) 0.6250(13) 0.020(4) Uani 1 1 d . . . . .
B4 B 0.211(2) 0.8357(15) 0.6146(13) 0.016(4) Uani 1 1 d . U . . .
B5 B 0.247(3) 0.7371(14) 0.4762(16) 0.020(4) Uani 1 1 d . . . . .
B6 B 0.202(2) 0.8175(14) 0.3331(13) 0.015(4) Uani 1 1 d . U . . .
B7 B 0.002(2) 0.9250(13) 0.2680(13) 0.016(4) Uani 1 1 d . . . . .
B8 B 0.274(2) 0.9651(15) 0.2400(14) 0.022(5) Uani 1 1 d . U . . .
N1 N 0.731(2) 0.7450(13) 0.4996(12) 0.041(5) Uani 1 1 d . . . . .
O1 O -0.0618(12) 0.3703(9) 0.6551(8) 0.026(3) Uani 1 1 d . . . . .
O2 O 0.1164(12) 0.4360(8) 0.7618(9) 0.021(2) Uani 1 1 d . . . . .
O3 O 0.3600(14) 0.5075(8) 0.7668(9) 0.023(3) Uani 1 1 d . . . . .
O4 O 0.1773(13) 0.5716(8) 0.6600(8) 0.026(3) Uani 1 1 d . . . . .
O5 O 0.2320(14) 0.7504(9) 0.6636(8) 0.026(3) Uani 1 1 d . . . . .
O6 O 0.2748(13) 0.6509(7) 0.5256(7) 0.021(3) Uani 1 1 d . . . . .
O7 O 0.6934(17) 0.6660(10) 0.4602(12) 0.051(4) Uani 1 1 d . . . . .
O8 O 0.845(2) 0.7460(12) 0.5504(13) 0.066(6) Uani 1 1 d . . . . .
O9 O 0.6616(17) 0.8274(11) 0.4817(13) 0.066(5) Uani 1 1 d . . . . .
O10 O 0.1803(12) 0.9294(8) 0.6474(7) 0.020(3) Uani 1 1 d . . . . .
O11 O 0.2157(12) 0.8289(8) 0.5182(9) 0.023(3) Uani 1 1 d . . . . .
O12 O 0.2397(13) 0.7310(8) 0.3822(8) 0.023(3) Uani 1 1 d . . . . .
O13 O 0.3089(12) 0.8878(8) 0.3105(8) 0.019(3) Uani 1 1 d . . . . .
O14 O 0.1123(13) 0.9900(8) 0.2350(9) 0.021(3) Uani 1 1 d . . . . .
O15 O -0.1460(12) 0.9396(8) 0.2615(10) 0.024(3) Uani 1 1 d . . . . .
O16 O 0.0491(11) 0.8350(8) 0.3144(7) 0.020(3) 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 O6 3.029(10) . ?
Cs1 O7 3.066(14) . ?
Cs1 O6 3.127(11) 3_565 ?
Cs1 O7 3.177(14) 3_465 ?
Cs1 O2 3.249(14) 4_554 ?
Cs1 O4 3.270(12) 3_565 ?
Cs1 O3 3.299(13) 2_664 ?
Cs1 O8 3.350(17) 3_465 ?
Cs1 O1 3.350(12) 3_565 ?
Cs1 B5 3.60(2) 3_565 ?
Cs1 B3 3.66(2) . ?
Cs1 N1 3.673(19) 3_465 ?
Cs2 O15 3.108(11) 1_655 ?
Cs2 O8 3.150(19) 4_654 ?
Cs2 O13 3.194(11) . ?
Cs2 O7 3.211(16) . ?
Cs2 O14 3.223(11) 3_575 ?
Cs2 O9 3.306(19) . ?
Cs2 O5 3.376(12) 4_554 ?
Cs2 O2 3.522(11) 2_664 ?
Cs2 O3 3.541(10) 2_664 ?
Cs2 N1 3.597(18) . ?
Cs2 B4 3.709(19) 4_554 ?
Cs2 O12 3.734(12) . ?
Cs3 O11 3.104(11) . ?
Cs3 O10 3.129(10) 3_575 ?
Cs3 O9 3.163(14) . ?
Cs3 O9 3.165(15) 3_475 ?
Cs3 O11 3.204(10) 3_575 ?
Cs3 O8 3.286(16) 3_475 ?
Cs3 O10 3.296(11) . ?
Cs3 O13 3.409(11) . ?
Cs3 O14 3.469(13) 4 ?
Cs3 B4 3.479(19) . ?
Cs3 O16 3.485(11) 3_575 ?
Cs3 B7 3.52(2) 3_575 ?
B1 O1 1.32(2) . ?
B1 O3 1.39(2) 3_465 ?
B1 O2 1.40(2) . ?
B1 Cs1 3.688(19) 4 ?
B1 Cs1 3.862(19) 3_465 ?
B2 O4 1.34(2) . ?
B2 O3 1.38(2) . ?
B2 O2 1.38(2) . ?
B2 Cs2 3.87(2) 2_665 ?
B3 O4 1.45(2) . ?
B3 O6 1.45(2) . ?
B3 O5 1.48(2) . ?
B3 O1 1.49(2) 3_565 ?
B3 Cs1 3.78(2) 3_465 ?
B4 O5 1.33(2) . ?
B4 O10 1.34(2) . ?
B4 O11 1.41(2) . ?
B4 Cs3 3.528(19) 3_475 ?
B4 Cs2 3.709(19) 4 ?
B5 O6 1.36(2) . ?
B5 O11 1.37(2) . ?
B5 O12 1.38(3) . ?
B5 Cs1 3.60(2) 3_465 ?
B6 O13 1.35(2) . ?
B6 O12 1.37(2) . ?
B6 O16 1.39(2) . ?
B7 O15 1.31(2) . ?
B7 O14 1.38(2) . ?
B7 O16 1.41(2) . ?
B7 Cs3 3.52(2) 3_475 ?
B8 O14 1.46(2) . ?
B8 O15 1.46(2) 3_575 ?
B8 O13 1.47(2) . ?
B8 O10 1.48(2) 4_554 ?
B8 Cs2 3.807(19) 3_475 ?
N1 O7 1.223(19) . ?
N1 O8 1.24(2) . ?
N1 O9 1.26(2) . ?
N1 Cs3 3.594(17) 3_575 ?
N1 Cs1 3.673(19) 3_565 ?
O1 B3 1.49(2) 3_465 ?
O1 Cs1 3.350(12) 3_465 ?
O2 Cs1 3.249(14) 4 ?
O2 Cs2 3.522(11) 2_665 ?
O3 B1 1.39(2) 3_565 ?
O3 Cs1 3.299(13) 2_665 ?
O3 Cs2 3.541(10) 2_665 ?
O4 Cs1 3.270(11) 3_465 ?
O5 Cs2 3.376(12) 4 ?
O6 Cs1 3.127(11) 3_465 ?
O7 Cs1 3.177(14) 3_565 ?
O8 Cs2 3.150(19) 4_655 ?
O8 Cs3 3.286(16) 3_575 ?
O8 Cs1 3.350(17) 3_565 ?
O9 Cs3 3.165(15) 3_575 ?
O10 B8 1.48(2) 4 ?
O10 Cs3 3.129(10) 3_475 ?
O10 Cs2 3.765(11) 4 ?
O11 Cs3 3.204(10) 3_475 ?
O12 Cs1 3.740(12) 3_465 ?
O14 Cs2 3.223(11) 3_475 ?
O14 Cs3 3.469(13) 4_554 ?
O15 B8 1.46(2) 3_475 ?
O15 Cs2 3.108(11) 1_455 ?
O15 Cs3 3.601(15) 3_475 ?
O16 Cs3 3.484(11) 3_475 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Cs1 O7 77.3(4) . . ?
O6 Cs1 O6 146.2(4) . 3_565 ?
O7 Cs1 O6 87.7(3) . 3_565 ?
O6 Cs1 O7 87.4(3) . 3_465 ?
O7 Cs1 O7 161.1(4) . 3_465 ?
O6 Cs1 O7 111.1(3) 3_565 3_465 ?
O6 Cs1 O2 101.2(3) . 4_554 ?
O7 Cs1 O2 103.9(4) . 4_554 ?
O6 Cs1 O2 111.9(3) 3_565 4_554 ?
O7 Cs1 O2 68.0(4) 3_465 4_554 ?
O6 Cs1 O4 104.2(3) . 3_565 ?
O7 Cs1 O4 84.2(4) . 3_565 ?
O6 Cs1 O4 43.5(3) 3_565 3_565 ?
O7 Cs1 O4 110.5(3) 3_465 3_565 ?
O2 Cs1 O4 154.5(3) 4_554 3_565 ?
O6 Cs1 O3 115.9(3) . 2_664 ?
O7 Cs1 O3 69.7(4) . 2_664 ?
O6 Cs1 O3 85.8(3) 3_565 2_664 ?
O7 Cs1 O3 108.4(4) 3_465 2_664 ?
O2 Cs1 O3 42.5(3) 4_554 2_664 ?
O4 Cs1 O3 124.3(3) 3_565 2_664 ?
O6 Cs1 O8 109.4(4) . 3_465 ?
O7 Cs1 O8 159.1(4) . 3_465 ?
O6 Cs1 O8 76.0(3) 3_565 3_465 ?
O7 Cs1 O8 38.2(4) 3_465 3_465 ?
O2 Cs1 O8 94.4(4) 4_554 3_465 ?
O4 Cs1 O8 75.0(3) 3_565 3_465 ?
O3 Cs1 O8 120.9(4) 2_664 3_465 ?
O6 Cs1 O1 43.6(3) . 3_565 ?
O7 Cs1 O1 69.2(4) . 3_565 ?
O6 Cs1 O1 102.7(3) 3_565 3_565 ?
O7 Cs1 O1 106.9(4) 3_465 3_565 ?
O2 Cs1 O1 144.5(3) 4_554 3_565 ?
O4 Cs1 O1 60.9(3) 3_565 3_565 ?
O3 Cs1 O1 137.6(3) 2_664 3_565 ?
O8 Cs1 O1 101.4(4) 3_465 3_565 ?
O6 Cs1 B5 164.3(4) . 3_565 ?
O7 Cs1 B5 104.1(4) . 3_565 ?
O6 Cs1 B5 21.8(4) 3_565 3_565 ?
O7 Cs1 B5 93.7(4) 3_465 3_565 ?
O2 Cs1 B5 93.7(4) 4_554 3_565 ?
O4 Cs1 B5 60.9(4) 3_565 3_565 ?
O3 Cs1 B5 78.5(4) 2_664 3_565 ?
O8 Cs1 B5 64.1(4) 3_465 3_565 ?
O1 Cs1 B5 121.8(4) 3_565 3_565 ?
O6 Cs1 B3 22.7(3) . . ?
O7 Cs1 B3 80.6(4) . . ?
O6 Cs1 B3 125.6(4) 3_565 . ?
O7 Cs1 B3 89.5(4) 3_465 . ?
O2 Cs1 B3 122.5(3) 4_554 . ?
O4 Cs1 B3 82.3(3) 3_565 . ?
O3 Cs1 B3 136.0(3) 2_664 . ?
O8 Cs1 B3 98.2(5) 3_465 . ?
O1 Cs1 B3 24.1(3) 3_565 . ?
B5 Cs1 B3 141.7(5) 3_565 . ?
O6 Cs1 N1 100.7(3) . 3_465 ?
O7 Cs1 N1 176.9(4) . 3_465 ?
O6 Cs1 N1 93.0(3) 3_565 3_465 ?
O7 Cs1 N1 18.8(3) 3_465 3_465 ?
O2 Cs1 N1 78.7(3) 4_554 3_465 ?
O4 Cs1 N1 94.2(3) 3_565 3_465 ?
O3 Cs1 N1 113.3(3) 2_664 3_465 ?
O8 Cs1 N1 19.7(4) 3_465 3_465 ?
O1 Cs1 N1 107.7(3) 3_565 3_465 ?
B5 Cs1 N1 77.3(4) 3_565 3_465 ?
B3 Cs1 N1 96.6(4) . 3_465 ?
O15 Cs2 O8 87.9(4) 1_655 4_654 ?
O15 Cs2 O13 101.7(3) 1_655 . ?
O8 Cs2 O13 110.2(4) 4_654 . ?
O15 Cs2 O7 98.9(3) 1_655 . ?
O8 Cs2 O7 145.8(4) 4_654 . ?
O13 Cs2 O7 101.2(3) . . ?
O15 Cs2 O14 43.4(3) 1_655 3_575 ?
O8 Cs2 O14 86.8(4) 4_654 3_575 ?
O13 Cs2 O14 61.7(3) . 3_575 ?
O7 Cs2 O14 120.8(3) . 3_575 ?
O15 Cs2 O9 75.1(4) 1_655 . ?
O8 Cs2 O9 162.7(4) 4_654 . ?
O13 Cs2 O9 77.2(3) . . ?
O7 Cs2 O9 38.3(4) . . ?
O14 Cs2 O9 83.1(3) 3_575 . ?
O15 Cs2 O5 130.1(3) 1_655 4_554 ?
O8 Cs2 O5 70.8(4) 4_654 4_554 ?
O13 Cs2 O5 50.6(3) . 4_554 ?
O7 Cs2 O5 124.2(3) . 4_554 ?
O14 Cs2 O5 89.6(3) 3_575 4_554 ?
O9 Cs2 O5 123.0(3) . 4_554 ?
O15 Cs2 O2 94.8(3) 1_655 2_664 ?
O8 Cs2 O2 81.7(4) 4_654 2_664 ?
O13 Cs2 O2 159.7(3) . 2_664 ?
O7 Cs2 O2 64.4(4) . 2_664 ?
O14 Cs2 O2 137.2(3) 3_575 2_664 ?
O9 Cs2 O2 96.1(3) . 2_664 ?
O5 Cs2 O2 124.2(3) 4_554 2_664 ?
O15 Cs2 O3 133.4(3) 1_655 2_664 ?
O8 Cs2 O3 85.9(3) 4_654 2_664 ?
O13 Cs2 O3 123.7(3) . 2_664 ?
O7 Cs2 O3 65.1(3) . 2_664 ?
O14 Cs2 O3 172.2(3) 3_575 2_664 ?
O9 Cs2 O3 103.2(3) . 2_664 ?
O5 Cs2 O3 90.6(3) 4_554 2_664 ?
O2 Cs2 O3 38.6(3) 2_664 2_664 ?
O15 Cs2 N1 82.4(4) 1_655 . ?
O8 Cs2 N1 155.1(5) 4_654 . ?
O13 Cs2 N1 94.2(4) . . ?
O7 Cs2 N1 19.7(3) . . ?
O14 Cs2 N1 101.3(4) 3_575 . ?
O9 Cs2 N1 20.5(3) . . ?
O5 Cs2 N1 132.1(4) 4_554 . ?
O2 Cs2 N1 76.4(4) 2_664 . ?
O3 Cs2 N1 84.3(3) 2_664 . ?
O15 Cs2 B4 109.4(4) 1_655 4_554 ?
O8 Cs2 B4 61.7(4) 4_654 4_554 ?
O13 Cs2 B4 49.8(3) . 4_554 ?
O7 Cs2 B4 142.4(4) . 4_554 ?
O14 Cs2 B4 70.8(4) 3_575 4_554 ?
O9 Cs2 B4 126.9(4) . 4_554 ?
O5 Cs2 B4 21.0(3) 4_554 4_554 ?
O2 Cs2 B4 134.2(4) 2_664 4_554 ?
O3 Cs2 B4 107.9(4) 2_664 4_554 ?
N1 Cs2 B4 143.2(4) . 4_554 ?
O15 Cs2 O12 133.5(3) 1_655 . ?
O8 Cs2 O12 123.4(4) 4_654 . ?
O13 Cs2 O12 39.1(3) . . ?
O7 Cs2 O12 74.6(3) . . ?
O14 Cs2 O12 100.0(3) 3_575 . ?
O9 Cs2 O12 72.4(3) . . ?
O5 Cs2 O12 53.4(2) 4_554 . ?
O2 Cs2 O12 120.7(2) 2_664 . ?
O3 Cs2 O12 86.4(3) 2_664 . ?
N1 Cs2 O12 78.7(4) . . ?
B4 Cs2 O12 67.9(3) 4_554 . ?
O11 Cs3 O10 123.3(3) . 3_575 ?
O11 Cs3 O9 78.2(3) . . ?
O10 Cs3 O9 78.6(4) 3_575 . ?
O11 Cs3 O9 92.4(3) . 3_475 ?
O10 Cs3 O9 115.6(4) 3_575 3_475 ?
O9 Cs3 O9 165.8(5) . 3_475 ?
O11 Cs3 O11 164.5(4) . 3_575 ?
O10 Cs3 O11 42.8(3) 3_575 3_575 ?
O9 Cs3 O11 90.6(4) . 3_575 ?
O9 Cs3 O11 100.5(3) 3_475 3_575 ?
O11 Cs3 O8 124.7(4) . 3_475 ?
O10 Cs3 O8 78.2(3) 3_575 3_475 ?
O9 Cs3 O8 154.1(4) . 3_475 ?
O9 Cs3 O8 39.3(4) 3_475 3_475 ?
O11 Cs3 O8 64.5(4) 3_575 3_475 ?
O11 Cs3 O10 42.3(3) . . ?
O10 Cs3 O10 95.6(3) 3_575 . ?
O9 Cs3 O10 102.8(4) . . ?
O9 Cs3 O10 76.1(4) 3_475 . ?
O11 Cs3 O10 133.1(3) 3_575 . ?
O8 Cs3 O10 90.6(4) 3_475 . ?
O11 Cs3 O13 59.3(3) . . ?
O10 Cs3 O13 153.2(3) 3_575 . ?
O9 Cs3 O13 76.1(4) . . ?
O9 Cs3 O13 90.0(4) 3_475 . ?
O11 Cs3 O13 128.6(3) 3_575 . ?
O8 Cs3 O13 124.2(3) 3_475 . ?
O10 Cs3 O13 98.3(3) . . ?
O11 Cs3 O14 76.6(3) . 4 ?
O10 Cs3 O14 54.9(3) 3_575 4 ?
O9 Cs3 O14 94.9(4) . 4 ?
O9 Cs3 O14 93.1(4) 3_475 4 ?
O11 Cs3 O14 94.0(3) 3_575 4 ?
O8 Cs3 O14 80.8(4) 3_475 4 ?
O10 Cs3 O14 40.8(3) . 4 ?
O13 Cs3 O14 135.9(3) . 4 ?
O11 Cs3 B4 23.9(4) . . ?
O10 Cs3 B4 102.3(4) 3_575 . ?
O9 Cs3 B4 83.0(5) . . ?
O9 Cs3 B4 92.6(4) 3_475 . ?
O11 Cs3 B4 145.1(4) 3_575 . ?
O8 Cs3 B4 113.0(5) 3_475 . ?
O10 Cs3 B4 22.5(3) . . ?
O13 Cs3 B4 83.2(4) . . ?
O14 Cs3 B4 52.7(4) 4 . ?
O11 Cs3 O16 132.9(3) . 3_575 ?
O10 Cs3 O16 101.9(3) 3_575 3_575 ?
O9 Cs3 O16 100.6(4) . 3_575 ?
O9 Cs3 O16 78.0(4) 3_475 3_575 ?
O11 Cs3 O16 59.2(3) 3_575 3_575 ?
O8 Cs3 O16 73.5(4) 3_475 3_575 ?
O10 Cs3 O16 153.1(2) . 3_575 ?
O13 Cs3 O16 74.6(2) . 3_575 ?
O14 Cs3 O16 148.8(3) 4 3_575 ?
B4 Cs3 O16 155.7(4) . 3_575 ?
O11 Cs3 B7 110.9(4) . 3_575 ?
O10 Cs3 B7 119.6(4) 3_575 3_575 ?
O9 Cs3 B7 89.1(4) . 3_575 ?
O9 Cs3 B7 84.4(4) 3_475 3_575 ?
O11 Cs3 B7 79.1(4) 3_575 3_575 ?
O8 Cs3 B7 92.7(4) 3_475 3_575 ?
O10 Cs3 B7 144.5(4) . 3_575 ?
O13 Cs3 B7 51.8(3) . 3_575 ?
O14 Cs3 B7 172.1(3) 4 3_575 ?
B4 Cs3 B7 134.7(4) . 3_575 ?
O16 Cs3 B7 23.3(3) 3_575 3_575 ?
O1 B1 O3 122.7(16) . 3_465 ?
O1 B1 O2 120.6(16) . . ?
O3 B1 O2 116.6(15) 3_465 . ?
O1 B1 Cs1 150.1(13) . 4 ?
O3 B1 Cs1 63.0(9) 3_465 4 ?
O2 B1 Cs1 61.0(9) . 4 ?
O1 B1 Cs1 57.8(9) . 3_465 ?
O3 B1 Cs1 106.3(11) 3_465 3_465 ?
O2 B1 Cs1 109.1(11) . 3_465 ?
Cs1 B1 Cs1 152.0(6) 4 3_465 ?
O4 B2 O3 123.1(17) . . ?
O4 B2 O2 121.0(16) . . ?
O3 B2 O2 115.9(17) . . ?
O4 B2 Cs2 140.3(13) . 2_665 ?
O3 B2 Cs2 66.0(9) . 2_665 ?
O2 B2 Cs2 65.3(9) . 2_665 ?
O4 B3 O6 110.0(14) . . ?
O4 B3 O5 108.6(15) . . ?
O6 B3 O5 111.8(13) . . ?
O4 B3 O1 110.2(13) . 3_565 ?
O6 B3 O1 108.3(14) . 3_565 ?
O5 B3 O1 107.9(14) . 3_565 ?
O4 B3 Cs1 94.8(10) . . ?
O6 B3 Cs1 53.5(8) . . ?
O5 B3 Cs1 156.2(11) . . ?
O1 B3 Cs1 66.3(9) 3_565 . ?
O4 B3 Cs1 58.8(8) . 3_465 ?
O6 B3 Cs1 53.0(8) . 3_465 ?
O5 B3 Cs1 115.0(10) . 3_465 ?
O1 B3 Cs1 137.1(11) 3_565 3_465 ?
Cs1 B3 Cs1 73.2(4) . 3_465 ?
O5 B4 O10 126.5(16) . . ?
O5 B4 O11 118.7(15) . . ?
O10 B4 O11 114.8(14) . . ?
O5 B4 Cs3 137.6(12) . . ?
O10 B4 Cs3 71.0(9) . . ?
O11 B4 Cs3 63.0(8) . . ?
O5 B4 Cs3 143.8(12) . 3_475 ?
O10 B4 Cs3 61.9(8) . 3_475 ?
O11 B4 Cs3 65.2(8) . 3_475 ?
Cs3 B4 Cs3 78.0(4) . 3_475 ?
O5 B4 Cs2 65.3(9) . 4 ?
O10 B4 Cs2 82.1(9) . 4 ?
O11 B4 Cs2 126.4(11) . 4 ?
Cs3 B4 Cs2 152.2(6) . 4 ?
Cs3 B4 Cs2 83.5(4) 3_475 4 ?
O6 B5 O11 121.4(18) . . ?
O6 B5 O12 119.3(15) . . ?
O11 B5 O12 119.2(16) . . ?
O6 B5 Cs1 59.0(9) . 3_465 ?
O11 B5 Cs1 123.7(12) . 3_465 ?
O12 B5 Cs1 85.0(10) . 3_465 ?
O13 B6 O12 120.9(15) . . ?
O13 B6 O16 120.8(15) . . ?
O12 B6 O16 118.0(15) . . ?
O13 B6 Cs2 53.1(8) . . ?
O12 B6 Cs2 76.2(9) . . ?
O16 B6 Cs2 153.4(11) . . ?
O15 B7 O14 125.8(15) . . ?
O15 B7 O16 116.4(14) . . ?
O14 B7 O16 117.8(14) . . ?
O15 B7 Cs3 82.7(10) . 3_475 ?
O14 B7 Cs3 108.6(10) . 3_475 ?
O16 B7 Cs3 76.8(9) . 3_475 ?
O14 B8 O15 106.9(14) . 3_575 ?
O14 B8 O13 112.9(15) . . ?
O15 B8 O13 109.2(15) 3_575 . ?
O14 B8 O10 106.7(14) . 4_554 ?
O15 B8 O10 109.3(15) 3_575 4_554 ?
O13 B8 O10 111.5(14) . 4_554 ?
O14 B8 Cs2 55.9(8) . 3_475 ?
O15 B8 Cs2 51.2(8) 3_575 3_475 ?
O13 B8 Cs2 130.1(11) . 3_475 ?
O10 B8 Cs2 118.3(10) 4_554 3_475 ?
O7 N1 O8 120.5(19) . . ?
O7 N1 O9 119.0(17) . . ?
O8 N1 O9 120.3(18) . . ?
O7 N1 Cs3 149.8(14) . 3_575 ?
O8 N1 Cs3 65.8(11) . 3_575 ?
O9 N1 Cs3 60.3(10) . 3_575 ?
O7 N1 Cs2 62.1(10) . . ?
O8 N1 Cs2 143.1(16) . . ?
O9 N1 Cs2 66.6(11) . . ?
Cs3 N1 Cs2 94.9(4) 3_575 . ?
O7 N1 Cs1 57.0(10) . 3_565 ?
O8 N1 Cs1 65.3(12) . 3_565 ?
O9 N1 Cs1 160.2(15) . 3_565 ?
Cs3 N1 Cs1 112.2(5) 3_575 3_565 ?
Cs2 N1 Cs1 97.3(5) . 3_565 ?
B1 O1 B3 122.0(14) . 3_465 ?
B1 O1 Cs1 102.6(10) . 3_465 ?
B3 O1 Cs1 89.5(9) 3_465 3_465 ?
B2 O2 B1 118.3(15) . . ?
B2 O2 Cs1 114.2(11) . 4 ?
B1 O2 Cs1 96.8(10) . 4 ?
B2 O2 Cs2 93.9(10) . 2_665 ?
B1 O2 Cs2 126.9(10) . 2_665 ?
Cs1 O2 Cs2 107.4(3) 4 2_665 ?
B2 O3 B1 116.6(15) . 3_565 ?
B2 O3 Cs1 138.6(12) . 2_665 ?
B1 O3 Cs1 95.0(10) 3_565 2_665 ?
B2 O3 Cs2 93.2(10) . 2_665 ?
B1 O3 Cs2 120.7(10) 3_565 2_665 ?
Cs1 O3 Cs2 92.6(3) 2_665 2_665 ?
B2 O4 B3 122.5(14) . . ?
B2 O4 Cs1 129.3(11) . 3_465 ?
B3 O4 Cs1 99.0(9) . 3_465 ?
B4 O5 B3 124.6(14) . . ?
B4 O5 Cs2 93.7(10) . 4 ?
B3 O5 Cs2 117.5(10) . 4 ?
B5 O6 B3 122.6(14) . . ?
B5 O6 Cs1 126.5(11) . . ?
B3 O6 Cs1 103.8(9) . . ?
B5 O6 Cs1 99.1(11) . 3_465 ?
B3 O6 Cs1 105.2(9) . 3_465 ?
Cs1 O6 Cs1 92.1(3) . 3_465 ?
N1 O7 Cs1 143.8(14) . . ?
N1 O7 Cs1 104.1(12) . 3_565 ?
Cs1 O7 Cs1 90.5(4) . 3_565 ?
N1 O7 Cs2 98.3(11) . . ?
Cs1 O7 Cs2 104.0(4) . . ?
Cs1 O7 Cs2 117.4(5) 3_565 . ?
N1 O8 Cs2 133.2(16) . 4_655 ?
N1 O8 Cs3 94.0(12) . 3_575 ?
Cs2 O8 Cs3 97.0(4) 4_655 3_575 ?
N1 O8 Cs1 95.0(13) . 3_565 ?
Cs2 O8 Cs1 110.9(4) 4_655 3_565 ?
Cs3 O8 Cs1 130.7(7) 3_575 3_565 ?
N1 O9 Cs3 160.7(15) . . ?
N1 O9 Cs3 99.4(11) . 3_575 ?
Cs3 O9 Cs3 88.4(4) . 3_575 ?
N1 O9 Cs2 92.9(12) . . ?
Cs3 O9 Cs2 101.1(5) . . ?
Cs3 O9 Cs2 109.8(5) 3_575 . ?
B4 O10 B8 123.8(13) . 4 ?
B4 O10 Cs3 96.0(9) . 3_475 ?
B8 O10 Cs3 137.7(10) 4 3_475 ?
B4 O10 Cs3 86.4(9) . . ?
B8 O10 Cs3 107.7(10) 4 . ?
Cs3 O10 Cs3 86.7(3) 3_475 . ?
B4 O10 Cs2 77.3(9) . 4 ?
B8 O10 Cs2 87.2(9) 4 4 ?
Cs3 O10 Cs2 88.2(3) 3_475 4 ?
Cs3 O10 Cs2 162.4(4) . 4 ?
B5 O11 B4 120.4(15) . . ?
B5 O11 Cs3 121.3(11) . . ?
B4 O11 Cs3 93.1(9) . . ?
B5 O11 Cs3 131.9(12) . 3_475 ?
B4 O11 Cs3 91.2(9) . 3_475 ?
Cs3 O11 Cs3 88.7(3) . 3_475 ?
B6 O12 B5 118.9(13) . . ?
B6 O12 Cs2 82.9(9) . . ?
B5 O12 Cs2 114.5(11) . . ?
B6 O12 Cs1 129.2(10) . 3_465 ?
B5 O12 Cs1 73.5(10) . 3_465 ?
Cs2 O12 Cs1 140.4(3) . 3_465 ?
B6 O13 B8 119.2(14) . . ?
B6 O13 Cs2 107.1(9) . . ?
B8 O13 Cs2 111.7(10) . . ?
B6 O13 Cs3 110.9(9) . . ?
B8 O13 Cs3 107.7(9) . . ?
Cs2 O13 Cs3 98.3(3) . . ?
B7 O14 B8 122.4(13) . . ?
B7 O14 Cs2 124.4(10) . 3_475 ?
B8 O14 Cs2 102.1(10) . 3_475 ?
B7 O14 Cs3 108.6(10) . 4_554 ?
B8 O14 Cs3 100.7(10) . 4_554 ?
Cs2 O14 Cs3 92.1(3) 3_475 4_554 ?
B7 O15 B8 127.8(14) . 3_475 ?
B7 O15 Cs2 124.3(9) . 1_455 ?
B8 O15 Cs2 107.4(10) 3_475 1_455 ?
B7 O15 Cs3 76.1(10) . 3_475 ?
B8 O15 Cs3 99.4(10) 3_475 3_475 ?
Cs2 O15 Cs3 104.0(3) 1_455 3_475 ?
B6 O16 B7 121.0(13) . . ?
B6 O16 Cs3 102.6(9) . 3_475 ?
B7 O16 Cs3 79.9(9) . 3_475 ?

_refine_diff_density_max         1.158
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.219

_shelxl_version_number           2013-2



