# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 1420732'
_audit_update_record             
;
2015-08-26 deposited with the CCDC.
2016-01-13 downloaded from the CCDC.
;
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_creation_date             15-04-22
_chemical_formula_sum            'B16 Ca3 O28 Rb2'
_chemical_formula_weight         912.140
_refine_ls_R_factor_all          0.060
_cell_length_a                   21.64(2)
_cell_length_b                   7.731(9)
_cell_length_c                   13.399(15)
_cell_angle_alpha                90.000
_cell_angle_beta                 91.701(14)
_cell_angle_gamma                90.000
_cell_volume                     2240.6(40)
_cell_formula_units_Z            4
_symmetry_int_tables_number      15
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  -C_2yc

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Rb ? 1.200
Ca ? 1.200
B ? 1.200
O ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Rb1 Rb 0.2497(0) 1.0300(1) 0.4038(0) 1.000 8 f ? d Uani 0.0367(2)
Ca1 Ca -0.0007(0) 0.2634(1) 0.6025(1) 1.000 8 f ? d Uani 0.00548(19)
Ca2 Ca 0.0000 0.7670(1) 0.7500 1.000 4 e ? d Uani 0.0067(2)
B1 B 0.3114(2) 1.0447(6) 0.6485(4) 1.000 8 f ? d Uani 0.0121(9)
B2 B 0.1902(2) 0.9730(6) 0.1557(4) 1.000 8 f ? d Uani 0.0125(9)
B3 B 0.0797(2) 0.5800(6) 0.5884(3) 1.000 8 f ? d Uani 0.0094(9)
B4 B 0.0710(2) 0.9216(6) 0.9239(3) 1.000 8 f ? d Uani 0.0076(9)
B5 B -0.0985(2) 0.4233(6) 0.7400(3) 1.000 8 f ? d Uani 0.0099(9)
B6 B 0.0926(2) 0.9187(6) 0.5879(3) 1.000 8 f ? d Uani 0.0096(9)
B7 B 0.0871(2) 0.5923(6) 0.9211(3) 1.000 8 f ? d Uani 0.0097(9)
B8 B 0.0980(2) 0.9196(6) 0.2518(3) 1.000 8 f ? d Uani 0.0093(9)
O1 O 0.0793(1) 0.7427(3) 0.6257(2) 1.000 8 f ? d Uani 0.0152(6)
O2 O 0.1595(1) 0.9437(4) 0.5805(2) 1.000 8 f ? d Uani 0.0176(7)
O3 O -0.0780(1) 0.2489(3) 0.7143(2) 1.000 8 f ? d Uani 0.0100(6)
O4 O 0.1651(1) 0.9293(4) 0.2428(2) 1.000 8 f ? d Uani 0.0139(6)
O5 O 0.0628(1) 0.5451(3) 0.8215(2) 1.000 8 f ? d Uani 0.0082(6)
O6 O 0.0650(1) 0.0382(3) 0.6564(2) 1.000 8 f ? d Uani 0.0088(6)
O7 O 0.0591(1) 0.2435(3) 0.4573(2) 1.000 8 f ? d Uani 0.0102(6)
O8 O 0.2504(1) 1.4200(4) 0.3631(3) 1.000 8 f ? d Uani 0.0240(7)
O9 O 0.3345(1) 1.0465(3) 0.2255(2) 1.000 8 f ? d Uani 0.0131(6)
O10 O 0.0783(1) 0.9434(3) 0.8240(2) 1.000 8 f ? d Uani 0.0124(6)
O11 O -0.0659(1) 0.0610(3) 0.5145(2) 1.000 8 f ? d Uani 0.0110(6)
O12 O 0.3461(1) 1.1138(4) 0.5750(2) 1.000 8 f ? d Uani 0.0149(6)
O13 O -0.0694(1) 0.4499(3) 0.5111(2) 1.000 8 f ? d Uani 0.0126(6)
O14 O 0.0828(1) 0.4431(3) 0.6516(2) 1.000 8 f ? d Uani 0.0124(6)



loop_
_geom_bond_atom_site_symbol_1
_geom_bond_atom_site_symbol_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rb1 O4 Rb1 O9 Rb1 O8
Rb1 O12 Rb1 O8 Rb1 O2
Rb1 O12 Rb1 B1 Rb1 B2
Rb1 B1 Rb1 B2 Rb1 B1
Ca1 O3 Ca1 O6 Ca1 O14
Ca1 O7 Ca1 O13 Ca1 O11
Ca1 O5 Ca1 O3 Ca1 B3
Ca1 B4 Ca1 B5 Ca1 O13
Ca2 O10 Ca2 O10 Ca2 O5
Ca2 O5 Ca2 O1 Ca2 O1
Ca2 O6 Ca2 O6 Ca2 B4
Ca2 B4 Ca2 O7 Ca2 O7
B1 O9 B1 O12 B1 O8
B1 Rb1 B1 Rb1 B2 O4
B2 O2 B2 O8 B2 Rb1
B2 Rb1 B3 O1 B3 O14
B3 O13 B3 Ca1 B3 Rb1
B4 O10 B4 O11 B4 O7
B4 Ca1 B4 Ca1 B5 O3
B5 O9 B5 O5 B5 O14
B5 Ca1 B6 O6 B6 O2
B6 O11 B6 O1 B7 O12
B7 O5 B7 O13 B7 O7
B7 Ca1 B8 O3 B8 O4
B8 O6 B8 O10 B8 Ca1
B8 Ca2 B8 Ca1 O2 B2
O3 B8 O3 Ca1 O5 B5
O5 Ca1 O6 B6 O6 B8
O6 Ca2 O7 B4 O7 B7
O7 Ca2 O8 B1 O8 B2
O8 Rb1 O9 B1 O9 B5
O10 B8 O11 B4 O11 B6
O12 B7 O12 Rb1 O13 B3
O13 B7 O13 Ca1 O14 B5

loop_
_geom_angle_atom_site_symbol_1
_geom_angle_atom_site_symbol_2
_geom_angle_atom_site_symbol_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Rb1 O4 Rb1 O9 Rb1 O4 Rb1
O9 Rb1 O8 Rb1 O4 Rb1 O9 Rb1
O8 Rb1 O12 Rb1 O4 Rb1 O9 Rb1
O8 Rb1 O12 Rb1 O8 Rb1 O4 Rb1
O9 Rb1 O8 Rb1 O12 Rb1 O8 Rb1
O2 Rb1 O4 Rb1 O9 Rb1 O8 Rb1
O12 Rb1 O8 Rb1 O2 Rb1 O12 Rb1
O4 Rb1 O9 Rb1 O8 Rb1 O12 Rb1
O8 Rb1 O2 Rb1 O12 Rb1 B1 Rb1
O4 Rb1 O9 Rb1 O8 Rb1 O12 Rb1
O8 Rb1 O2 Rb1 O12 Rb1 B1 Rb1
B2 Rb1 O4 Rb1 O9 Rb1 O8 Rb1
O12 Rb1 O8 Rb1 O2 Rb1 O12 Rb1
B1 Rb1 B2 Rb1 B1 Rb1 O4 Rb1
O9 Rb1 O8 Rb1 O12 Rb1 O8 Rb1
O2 Rb1 O12 Rb1 B1 Rb1 B2 Rb1
B1 Rb1 B2 Rb1 O3 Ca1 O3 Ca1
O6 Ca1 O3 Ca1 O6 Ca1 O14 Ca1
O3 Ca1 O6 Ca1 O14 Ca1 O7 Ca1
O3 Ca1 O6 Ca1 O14 Ca1 O7 Ca1
O13 Ca1 O3 Ca1 O6 Ca1 O14 Ca1
O7 Ca1 O13 Ca1 O11 Ca1 O3 Ca1
O6 Ca1 O14 Ca1 O7 Ca1 O13 Ca1
O11 Ca1 O5 Ca1 O3 Ca1 O6 Ca1
O14 Ca1 O7 Ca1 O13 Ca1 O11 Ca1
O5 Ca1 O3 Ca1 O3 Ca1 O6 Ca1
O14 Ca1 O7 Ca1 O13 Ca1 O11 Ca1
O5 Ca1 O3 Ca1 B3 Ca1 O3 Ca1
O6 Ca1 O14 Ca1 O7 Ca1 O13 Ca1
O11 Ca1 O5 Ca1 O3 Ca1 B3 Ca1
B4 Ca1 O3 Ca1 O6 Ca1 O14 Ca1
O7 Ca1 O13 Ca1 O11 Ca1 O5 Ca1
O3 Ca1 B3 Ca1 B4 Ca1 B5 Ca1
O10 Ca2 O10 Ca2 O10 Ca2 O10 Ca2
O10 Ca2 O5 Ca2 O10 Ca2 O10 Ca2
O5 Ca2 O5 Ca2 O10 Ca2 O10 Ca2
O5 Ca2 O5 Ca2 O1 Ca2 O10 Ca2
O10 Ca2 O5 Ca2 O5 Ca2 O1 Ca2
O1 Ca2 O10 Ca2 O10 Ca2 O5 Ca2
O5 Ca2 O1 Ca2 O1 Ca2 O6 Ca2
O10 Ca2 O10 Ca2 O5 Ca2 O5 Ca2
O1 Ca2 O1 Ca2 O6 Ca2 O6 Ca2
O10 Ca2 O10 Ca2 O5 Ca2 O5 Ca2
O1 Ca2 O1 Ca2 O6 Ca2 O6 Ca2
B4 Ca2 O10 Ca2 O10 Ca2 O5 Ca2
O5 Ca2 O1 Ca2 O1 Ca2 O6 Ca2
O6 Ca2 B4 Ca2 B4 Ca2 O10 Ca2
O10 Ca2 O5 Ca2 O5 Ca2 O1 Ca2
O1 Ca2 O6 Ca2 O6 Ca2 B4 Ca2
B4 Ca2 O7 Ca2 O9 B1 O9 B1
O12 B1 O9 B1 O12 B1 O8 B1
O9 B1 O12 B1 O8 B1 Rb1 B1
O9 B1 O12 B1 O8 B1 Rb1 B1
Rb1 B1 O4 B2 O4 B2 O2 B2
O4 B2 O2 B2 O8 B2 O4 B2
O2 B2 O8 B2 Rb1 B2 O4 B2
O2 B2 O8 B2 Rb1 B2 Rb1 B2
O1 B3 O1 B3 O14 B3 O1 B3
O14 B3 O13 B3 O1 B3 O14 B3
O13 B3 Ca1 B3 O1 B3 O14 B3
O13 B3 Ca1 B3 Ca2 B3 O1 B3
O14 B3 O13 B3 Ca1 B3 Ca2 B3
Ca1 B3 O10 B4 O10 B4 O11 B4
O10 B4 O11 B4 O7 B4 O10 B4
O11 B4 O7 B4 Ca2 B4 O10 B4
O11 B4 O7 B4 Ca2 B4 Ca1 B4
O3 B5 O3 B5 O9 B5 O3 B5
O9 B5 O5 B5 O3 B5 O9 B5
O5 B5 O14 B5 O3 B5 O9 B5
O5 B5 O14 B5 Ca1 B5 O6 B6
O6 B6 O2 B6 O6 B6 O2 B6
O11 B6 O6 B6 O2 B6 O11 B6
O1 B6 O12 B7 O12 B7 O5 B7
O12 B7 O5 B7 O13 B7 O12 B7
O5 B7 O13 B7 O7 B7 O12 B7
O5 B7 O13 B7 O7 B7 Ca1 B7
O3 B8 O3 B8 O4 B8 O3 B8
O4 B8 O6 B8 O3 B8 O4 B8
O6 B8 O10 B8 O3 B8 O4 B8
O6 B8 O10 B8 Ca1 B8 O3 B8
O4 B8 O6 B8 O10 B8 Ca1 B8
Ca2 B8 B3 O1 B3 O1 B6 O1
B2 O2 B2 O2 B6 O2 B8 O3
B8 O3 B5 O3 B8 O3 B5 O3
Ca1 O3 B2 O4 B2 O4 B8 O4
B7 O5 B7 O5 B5 O5 B7 O5
B5 O5 Ca2 O5 B6 O6 B6 O6
B8 O6 B6 O6 B8 O6 Ca1 O6
B4 O7 B4 O7 B7 O7 B4 O7
B7 O7 Ca1 O7 B1 O8 B1 O8
B2 O8 B1 O8 B2 O8 Rb1 O8
B1 O9 B1 O9 B5 O9 B4 O10
B4 O10 B8 O10 B4 O11 B4 O11
B6 O11 B1 O12 B1 O12 B7 O12
B1 O12 B7 O12 Rb1 O12 B3 O13
B3 O13 B7 O13 B3 O13 B7 O13
Ca1 O13 B3 O14 B3 O14 B5 O14
####################################################################### 
# 
# 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_001
_database_code_depnum_ccdc_archive 'CCDC 1420733'
_audit_update_record             
;
2015-08-26 deposited with the CCDC.
2016-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B16 Ca3 Cs2 O28'
_chemical_formula_weight         1007.02

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.703(7)
_cell_length_b                   7.717(3)
_cell_length_c                   13.456(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.095(4)
_cell_angle_gamma                90.00
_cell_volume                     2253.2(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1176
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      25.74

_exptl_crystal_description       sliced
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.969
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1896
_exptl_absorpt_coefficient_mu    4.056
_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_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6711
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         27.47
_reflns_number_total             2569
_reflns_number_gt                1902
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0369P)²+29.3368P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2569
_refine_ls_number_parameters     222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1193
_refine_ls_wR_factor_gt          0.1074
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.25142(2) 1.01112(8) 0.40502(3) 0.0429(2) Uani 1 1 d . . .
Ca1 Ca -0.00071(5) 0.26279(14) 0.60113(8) 0.0066(2) Uani 1 1 d . . .
Ca2 Ca 0.0000 0.7665(2) 0.7500 0.0073(3) Uani 1 2 d S . .
B1 B 0.3125(3) 1.0371(8) 0.6518(5) 0.0099(13) Uani 1 1 d . . .
B2 B 0.1893(3) 0.9825(9) 0.1555(5) 0.0136(13) Uani 1 1 d . . .
B3 B 0.0789(3) 0.5805(8) 0.5872(4) 0.0077(12) Uani 1 1 d . . .
B4 B 0.0712(3) 0.9225(8) 0.9219(4) 0.0072(12) Uani 1 1 d . . .
B5 B -0.0970(3) 0.4227(8) 0.7422(4) 0.0088(12) Uani 1 1 d . . .
B6 B 0.0921(3) 0.9181(8) 0.5865(5) 0.0095(12) Uani 1 1 d . . .
B7 B 0.0872(3) 0.5923(8) 0.9183(5) 0.0088(12) Uani 1 1 d . . .
B8 B 0.0964(3) 0.9190(8) 0.2490(5) 0.0093(12) Uani 1 1 d . . .
O1 O 0.0773(2) 0.7439(5) 0.6239(3) 0.0137(9) Uani 1 1 d . . .
O2 O 0.15896(19) 0.9380(6) 0.5804(3) 0.0166(9) Uani 1 1 d . . .
O3 O -0.07585(17) 0.2488(5) 0.7166(3) 0.0090(8) Uani 1 1 d . . .
O4 O 0.16311(18) 0.9271(5) 0.2399(3) 0.0132(9) Uani 1 1 d . . .
O5 O 0.06229(17) 0.5452(5) 0.8209(3) 0.0082(8) Uani 1 1 d . . .
O6 O 0.06445(18) 0.0381(5) 0.6546(3) 0.0090(8) Uani 1 1 d . . .
O7 O 0.05995(18) 0.2438(5) 0.4561(3) 0.0106(8) Uani 1 1 d . . .
O8 O 0.2496(2) 1.4404(7) 0.3598(4) 0.0277(12) Uani 1 1 d . . .
O9 O 0.33678(18) 1.0515(5) 0.2284(3) 0.0138(9) Uani 1 1 d . . .
O10 O 0.07707(19) 0.9440(5) 0.8224(3) 0.0116(8) Uani 1 1 d . . .
O11 O -0.06667(18) 0.0608(5) 0.5160(3) 0.0106(8) Uani 1 1 d . . .
O12 O 0.34631(18) 1.1119(6) 0.5795(3) 0.0150(9) Uani 1 1 d . . .
O13 O -0.06890(19) 0.4505(5) 0.5124(3) 0.0129(9) Uani 1 1 d . . .
O14 O 0.08146(19) 0.4443(5) 0.6505(3) 0.0121(9) 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 O4 2.978(4) . ?
Cs1 O9 3.057(4) . ?
Cs1 O2 3.178(4) . ?
Cs1 O8 3.187(5) 7_576 ?
Cs1 O12 3.190(4) . ?
Cs1 O8 3.369(6) . ?
Cs1 B1 3.558(6) . ?
Cs1 B2 3.601(7) . ?
Cs1 O8 3.605(5) 4_545 ?
Cs1 O12 3.609(4) 7_576 ?
Cs1 B2 3.655(7) 6_576 ?
Cs1 B1 3.698(7) 6_575 ?
Ca1 O3 2.276(4) . ?
Ca1 O6 2.342(4) . ?
Ca1 O14 2.354(4) . ?
Ca1 O13 2.376(4) . ?
Ca1 O7 2.379(4) . ?
Ca1 O11 2.394(4) . ?
Ca1 O5 2.773(4) 2_556 ?
Ca1 O3 2.938(4) 2_556 ?
Ca1 B3 3.008(6) . ?
Ca1 B4 3.052(7) 2_546 ?
Ca1 O13 3.098(4) 5_566 ?
Ca1 B5 3.105(6) . ?
Ca2 O10 2.358(4) . ?
Ca2 O10 2.358(4) 2_556 ?
Ca2 O5 2.367(4) 2_556 ?
Ca2 O5 2.367(4) . ?
Ca2 O1 2.415(4) . ?
Ca2 O1 2.415(4) 2_556 ?
Ca2 O6 2.840(4) 1_565 ?
Ca2 O6 2.840(4) 2_566 ?
Ca2 B4 3.008(6) . ?
Ca2 B4 3.008(6) 2_556 ?
Ca2 O7 3.042(4) 6_566 ?
Ca2 O7 3.042(4) 5_566 ?
B1 O9 1.336(8) 6_576 ?
B1 O12 1.358(8) . ?
B1 O8 1.365(8) 7_576 ?
B1 Cs1 3.698(7) 6_576 ?
B1 Cs1 3.824(7) 7_576 ?
B2 O2 1.344(8) 6_575 ?
B2 O4 1.348(8) . ?
B2 O8 1.384(8) 4_545 ?
B2 Cs1 3.655(7) 6_575 ?
B2 Cs1 3.949(7) 4_545 ?
B3 O14 1.354(7) . ?
B3 O1 1.355(8) . ?
B3 O13 1.374(7) 5_566 ?
B3 Ca1 3.255(6) 5_566 ?
B3 Cs1 3.749(6) 7_566 ?
B4 O10 1.358(7) . ?
B4 O11 1.361(7) 2_566 ?
B4 O7 1.387(7) 6_566 ?
B4 Ca1 3.052(6) 2_566 ?
B4 Ca1 3.231(6) 6_566 ?
B4 Cs1 3.955(6) 6_576 ?
B5 O9 1.460(7) 8_466 ?
B5 O3 1.461(7) . ?
B5 O14 1.485(7) 2_556 ?
B5 O5 1.486(7) 2_556 ?
B5 Ca1 3.207(6) 2_556 ?
B6 O6 1.441(7) 1_565 ?
B6 O2 1.464(8) . ?
B6 O1 1.473(7) . ?
B6 O11 1.484(7) 5_566 ?
B7 O12 1.450(7) 4_546 ?
B7 O5 1.454(7) . ?
B7 O7 1.490(7) 6_566 ?
B7 O13 1.496(7) 2_556 ?
B7 Ca1 3.169(6) 2_556 ?
B8 O3 1.449(7) 5_566 ?
B8 O4 1.456(7) . ?
B8 O6 1.473(7) 6_565 ?
B8 O10 1.512(7) 6_575 ?
B8 Ca1 3.195(7) 6_565 ?
B8 Ca2 3.205(7) 5_576 ?
B8 Ca1 3.242(6) 5_566 ?
O2 B2 1.344(8) 6_576 ?
O3 B8 1.449(7) 5_566 ?
O3 Ca1 2.938(4) 2_556 ?
O5 B5 1.486(7) 2_556 ?
O5 Ca1 2.773(4) 2_556 ?
O6 B6 1.441(7) 1_545 ?
O6 B8 1.473(7) 6_566 ?
O6 Ca2 2.840(4) 1_545 ?
O7 B4 1.387(7) 6_565 ?
O7 B7 1.490(7) 6_565 ?
O7 Ca2 3.042(4) 5_566 ?
O8 B1 1.365(8) 7_576 ?
O8 B2 1.384(8) 4 ?
O8 Cs1 3.187(5) 7_576 ?
O8 Cs1 3.605(5) 4 ?
O9 B1 1.336(8) 6_575 ?
O9 B5 1.460(7) 8_565 ?
O10 B8 1.512(7) 6_576 ?
O11 B4 1.361(7) 2_546 ?
O11 B6 1.484(7) 5_566 ?
O12 B7 1.450(7) 4_556 ?
O12 Cs1 3.609(4) 7_576 ?
O13 B3 1.374(7) 5_566 ?
O13 B7 1.496(7) 2_556 ?
O13 Ca1 3.098(4) 5_566 ?
O14 B5 1.485(7) 2_556 ?
O14 Cs1 3.733(4) 7_566 ?

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
O4 Cs1 O9 80.38(11) . . ?
O4 Cs1 O2 96.27(11) . . ?
O9 Cs1 O2 175.02(11) . . ?
O4 Cs1 O8 138.58(11) . 7_576 ?
O9 Cs1 O8 140.89(11) . 7_576 ?
O2 Cs1 O8 42.84(11) . 7_576 ?
O4 Cs1 O12 178.39(11) . . ?
O9 Cs1 O12 98.93(11) . . ?
O2 Cs1 O12 84.52(11) . . ?
O8 Cs1 O12 42.03(11) 7_576 . ?
O4 Cs1 O8 94.26(11) . . ?
O9 Cs1 O8 76.38(11) . . ?
O2 Cs1 O8 107.67(11) . . ?
O8 Cs1 O8 93.65(12) 7_576 . ?
O12 Cs1 O8 84.17(11) . . ?
O4 Cs1 B1 158.72(13) . . ?
O9 Cs1 B1 119.97(13) . . ?
O2 Cs1 B1 62.99(13) . . ?
O8 Cs1 B1 22.50(13) 7_576 . ?
O12 Cs1 B1 22.38(12) . . ?
O8 Cs1 B1 96.66(13) . . ?
O4 Cs1 B2 21.04(13) . . ?
O9 Cs1 B2 60.21(13) . . ?
O2 Cs1 B2 116.81(13) . . ?
O8 Cs1 B2 157.42(14) 7_576 . ?
O12 Cs1 B2 157.88(13) . . ?
O8 Cs1 B2 83.64(14) . . ?
B1 Cs1 B2 179.68(15) . . ?
O4 Cs1 O8 40.32(10) . 4_545 ?
O9 Cs1 O8 40.47(11) . 4_545 ?
O2 Cs1 O8 135.67(11) . 4_545 ?
O8 Cs1 O8 177.89(6) 7_576 4_545 ?
O12 Cs1 O8 139.15(10) . 4_545 ?
O8 Cs1 O8 88.30(10) . 4_545 ?
B1 Cs1 O8 157.90(13) . 4_545 ?
B2 Cs1 O8 22.15(13) . 4_545 ?
O4 Cs1 O12 81.25(10) . 7_576 ?
O9 Cs1 O12 109.16(10) . 7_576 ?
O2 Cs1 O12 73.76(10) . 7_576 ?
O8 Cs1 O12 80.38(11) 7_576 7_576 ?
O12 Cs1 O12 97.64(9) . 7_576 ?
O8 Cs1 O12 38.06(10) . 7_576 ?
B1 Cs1 O12 96.30(12) . 7_576 ?
B2 Cs1 O12 83.87(13) . 7_576 ?
O8 Cs1 O12 100.74(10) 4_545 7_576 ?
O4 Cs1 B2 116.60(13) . 6_576 ?
O9 Cs1 B2 162.83(14) . 6_576 ?
O2 Cs1 B2 21.24(13) . 6_576 ?
O8 Cs1 B2 22.01(13) 7_576 6_576 ?
O12 Cs1 B2 64.03(13) . 6_576 ?
O8 Cs1 B2 98.63(14) . 6_576 ?
B1 Cs1 B2 43.59(15) . 6_576 ?
B2 Cs1 B2 136.3(2) . 6_576 ?
O8 Cs1 B2 156.69(13) 4_545 6_576 ?
O12 Cs1 B2 73.04(12) 7_576 6_576 ?
O4 Cs1 B1 61.80(13) . 6_575 ?
O9 Cs1 B1 20.08(12) . 6_575 ?
O2 Cs1 B1 155.37(13) . 6_575 ?
O8 Cs1 B1 159.40(13) 7_576 6_575 ?
O12 Cs1 B1 117.71(12) . 6_575 ?
O8 Cs1 B1 86.31(13) . 6_575 ?
B1 Cs1 B1 137.05(19) . 6_575 ?
B2 Cs1 B1 43.05(15) . 6_575 ?
O8 Cs1 B1 21.50(12) 4_545 6_575 ?
O12 Cs1 B1 110.83(12) 7_576 6_575 ?
B2 Cs1 B1 174.97(15) 6_576 6_575 ?
O3 Ca1 O6 101.05(14) . . ?
O3 Ca1 O14 112.60(14) . . ?
O6 Ca1 O14 84.49(14) . . ?
O3 Ca1 O13 85.66(14) . . ?
O6 Ca1 O13 166.48(14) . . ?
O14 Ca1 O13 103.91(15) . . ?
O3 Ca1 O7 166.34(14) . . ?
O6 Ca1 O7 82.31(13) . . ?
O14 Ca1 O7 80.80(14) . . ?
O13 Ca1 O7 88.53(14) . . ?
O3 Ca1 O11 82.32(14) . . ?
O6 Ca1 O11 90.98(14) . . ?
O14 Ca1 O11 164.97(14) . . ?
O13 Ca1 O11 78.19(14) . . ?
O7 Ca1 O11 84.40(14) . . ?
O3 Ca1 O5 54.71(12) . 2_556 ?
O6 Ca1 O5 139.31(12) . 2_556 ?
O14 Ca1 O5 78.08(13) . 2_556 ?
O13 Ca1 O5 53.90(12) . 2_556 ?
O7 Ca1 O5 129.55(13) . 2_556 ?
O11 Ca1 O5 113.87(13) . 2_556 ?
O3 Ca1 O3 80.19(14) . 2_556 ?
O6 Ca1 O3 52.26(12) . 2_556 ?
O14 Ca1 O3 51.14(12) . 2_556 ?
O13 Ca1 O3 141.13(13) . 2_556 ?
O7 Ca1 O3 111.69(13) . 2_556 ?
O11 Ca1 O3 134.38(13) . 2_556 ?
O5 Ca1 O3 88.97(11) 2_556 2_556 ?
O3 Ca1 B3 120.07(16) . . ?
O6 Ca1 B3 106.17(16) . . ?
O14 Ca1 B3 25.75(15) . . ?
O13 Ca1 B3 79.90(16) . . ?
O7 Ca1 B3 70.81(15) . . ?
O11 Ca1 B3 147.14(15) . . ?
O5 Ca1 B3 70.39(15) 2_556 . ?
O3 Ca1 B3 76.45(14) 2_556 . ?
O3 Ca1 B4 70.39(15) . 2_546 ?
O6 Ca1 B4 72.11(15) . 2_546 ?
O14 Ca1 B4 156.41(16) . 2_546 ?
O13 Ca1 B4 99.64(16) . 2_546 ?
O7 Ca1 B4 98.51(15) . 2_546 ?
O11 Ca1 B4 25.46(14) . 2_546 ?
O5 Ca1 B4 118.06(14) 2_556 2_546 ?
O3 Ca1 B4 109.12(14) 2_556 2_546 ?
B3 Ca1 B4 169.30(16) . 2_546 ?
O3 Ca1 O13 137.11(13) . 5_566 ?
O6 Ca1 O13 112.51(13) . 5_566 ?
O14 Ca1 O13 48.72(12) . 5_566 ?
O13 Ca1 O13 67.78(15) . 5_566 ?
O7 Ca1 O13 49.98(12) . 5_566 ?
O11 Ca1 O13 121.45(13) . 5_566 ?
O5 Ca1 O13 82.42(11) 2_556 5_566 ?
O3 Ca1 O13 99.46(11) 2_556 5_566 ?
B3 Ca1 O13 25.95(13) . 5_566 ?
B4 Ca1 O13 144.36(14) 2_546 5_566 ?
O3 Ca1 B5 26.16(15) . . ?
O6 Ca1 B5 121.04(15) . . ?
O14 Ca1 B5 96.07(16) . . ?
O13 Ca1 B5 69.22(15) . . ?
O7 Ca1 B5 156.23(16) . . ?
O11 Ca1 B5 98.54(16) . . ?
O5 Ca1 B5 28.57(14) 2_556 . ?
O3 Ca1 B5 83.13(14) 2_556 . ?
B3 Ca1 B5 96.21(17) . . ?
B4 Ca1 B5 93.57(17) 2_546 . ?
O13 Ca1 B5 110.96(14) 5_566 . ?
O10 Ca2 O10 109.0(2) . 2_556 ?
O10 Ca2 O5 168.70(14) . 2_556 ?
O10 Ca2 O5 81.80(13) 2_556 2_556 ?
O10 Ca2 O5 81.80(13) . . ?
O10 Ca2 O5 168.70(15) 2_556 . ?
O5 Ca2 O5 87.70(19) 2_556 . ?
O10 Ca2 O1 80.54(14) . . ?
O10 Ca2 O1 104.37(14) 2_556 . ?
O5 Ca2 O1 93.64(14) 2_556 . ?
O5 Ca2 O1 80.36(13) . . ?
O10 Ca2 O1 104.37(14) . 2_556 ?
O10 Ca2 O1 80.54(14) 2_556 2_556 ?
O5 Ca2 O1 80.36(14) 2_556 2_556 ?
O5 Ca2 O1 93.64(14) . 2_556 ?
O1 Ca2 O1 171.7(2) . 2_556 ?
O10 Ca2 O6 53.58(12) . 1_565 ?
O10 Ca2 O6 74.70(13) 2_556 1_565 ?
O5 Ca2 O6 129.23(12) 2_556 1_565 ?
O5 Ca2 O6 115.60(12) . 1_565 ?
O1 Ca2 O6 51.76(12) . 1_565 ?
O1 Ca2 O6 136.50(14) 2_556 1_565 ?
O10 Ca2 O6 74.70(13) . 2_566 ?
O10 Ca2 O6 53.58(12) 2_556 2_566 ?
O5 Ca2 O6 115.60(12) 2_556 2_566 ?
O5 Ca2 O6 129.23(11) . 2_566 ?
O1 Ca2 O6 136.50(14) . 2_566 ?
O1 Ca2 O6 51.76(12) 2_556 2_566 ?
O6 Ca2 O6 84.87(16) 1_565 2_566 ?
O10 Ca2 B4 25.85(15) . . ?
O10 Ca2 B4 115.77(16) 2_556 . ?
O5 Ca2 B4 151.60(15) 2_556 . ?
O5 Ca2 B4 72.40(15) . . ?
O1 Ca2 B4 102.46(15) . . ?
O1 Ca2 B4 80.90(15) 2_556 . ?
O6 Ca2 B4 78.57(14) 1_565 . ?
O6 Ca2 B4 66.88(14) 2_566 . ?
O10 Ca2 B4 115.77(16) . 2_556 ?
O10 Ca2 B4 25.85(14) 2_556 2_556 ?
O5 Ca2 B4 72.40(15) 2_556 2_556 ?
O5 Ca2 B4 151.60(15) . 2_556 ?
O1 Ca2 B4 80.90(15) . 2_556 ?
O1 Ca2 B4 102.46(15) 2_556 2_556 ?
O6 Ca2 B4 66.88(14) 1_565 2_556 ?
O6 Ca2 B4 78.57(14) 2_566 2_556 ?
B4 Ca2 B4 132.8(3) . 2_556 ?
O10 Ca2 O7 49.53(12) . 6_566 ?
O10 Ca2 O7 132.79(12) 2_556 6_566 ?
O5 Ca2 O7 125.44(12) 2_556 6_566 ?
O5 Ca2 O7 51.87(11) . 6_566 ?
O1 Ca2 O7 110.38(12) . 6_566 ?
O1 Ca2 O7 69.39(12) 2_556 6_566 ?
O6 Ca2 O7 103.03(11) 1_565 6_566 ?
O6 Ca2 O7 79.22(11) 2_566 6_566 ?
B4 Ca2 O7 26.49(14) . 6_566 ?
B4 Ca2 O7 156.33(15) 2_556 6_566 ?
O10 Ca2 O7 132.79(12) . 5_566 ?
O10 Ca2 O7 49.53(12) 2_556 5_566 ?
O5 Ca2 O7 51.87(11) 2_556 5_566 ?
O5 Ca2 O7 125.44(12) . 5_566 ?
O1 Ca2 O7 69.39(12) . 5_566 ?
O1 Ca2 O7 110.38(13) 2_556 5_566 ?
O6 Ca2 O7 79.22(11) 1_565 5_566 ?
O6 Ca2 O7 103.03(11) 2_566 5_566 ?
B4 Ca2 O7 156.33(15) . 5_566 ?
B4 Ca2 O7 26.49(14) 2_556 5_566 ?
O7 Ca2 O7 177.01(16) 6_566 5_566 ?
O9 B1 O12 124.0(5) 6_576 . ?
O9 B1 O8 121.8(6) 6_576 7_576 ?
O12 B1 O8 114.2(5) . 7_576 ?
O9 B1 Cs1 145.6(4) 6_576 . ?
O12 B1 Cs1 63.4(3) . . ?
O8 B1 Cs1 63.3(3) 7_576 . ?
O9 B1 Cs1 51.8(3) 6_576 6_576 ?
O12 B1 Cs1 155.6(4) . 6_576 ?
O8 B1 Cs1 75.4(3) 7_576 6_576 ?
Cs1 B1 Cs1 136.10(19) . 6_576 ?
O9 B1 Cs1 139.2(4) 6_576 7_576 ?
O12 B1 Cs1 70.6(3) . 7_576 ?
O8 B1 Cs1 60.5(3) 7_576 7_576 ?
Cs1 B1 Cs1 74.78(12) . 7_576 ?
Cs1 B1 Cs1 98.11(15) 6_576 7_576 ?
O2 B2 O4 124.7(6) 6_575 . ?
O2 B2 O8 116.9(6) 6_575 4_545 ?
O4 B2 O8 118.1(6) . 4_545 ?
O2 B2 Cs1 147.4(4) 6_575 . ?
O4 B2 Cs1 52.5(3) . . ?
O8 B2 Cs1 79.1(3) 4_545 . ?
O2 B2 Cs1 59.0(3) 6_575 6_575 ?
O4 B2 Cs1 161.7(4) . 6_575 ?
O8 B2 Cs1 59.6(3) 4_545 6_575 ?
Cs1 B2 Cs1 136.13(19) . 6_575 ?
O2 B2 Cs1 115.0(4) 6_575 4_545 ?
O4 B2 Cs1 91.5(4) . 4_545 ?
O8 B2 Cs1 55.7(3) 4_545 4_545 ?
Cs1 B2 Cs1 97.54(17) . 4_545 ?
Cs1 B2 Cs1 72.22(12) 6_575 4_545 ?
O14 B3 O1 119.6(5) . . ?
O14 B3 O13 118.9(5) . 5_566 ?
O1 B3 O13 120.9(5) . 5_566 ?
O14 B3 Ca1 49.0(3) . . ?
O1 B3 Ca1 135.8(4) . . ?
O13 B3 Ca1 80.7(3) 5_566 . ?
O14 B3 Ca2 86.1(3) . . ?
O1 B3 Ca2 45.9(3) . . ?
O13 B3 Ca2 132.8(4) 5_566 . ?
Ca1 B3 Ca2 90.42(16) . . ?
O14 B3 Ca1 142.5(4) . 5_566 ?
O1 B3 Ca1 85.5(3) . 5_566 ?
O13 B3 Ca1 40.1(3) 5_566 5_566 ?
Ca1 B3 Ca1 93.44(17) . 5_566 ?
Ca2 B3 Ca1 95.16(17) . 5_566 ?
O14 B3 Cs1 78.9(3) . 7_566 ?
O1 B3 Cs1 101.4(3) . 7_566 ?
O13 B3 Cs1 97.5(3) 5_566 7_566 ?
Ca1 B3 Cs1 114.18(19) . 7_566 ?
Ca2 B3 Cs1 127.78(19) . 7_566 ?
Ca1 B3 Cs1 126.09(17) 5_566 7_566 ?
O10 B4 O11 121.3(5) . 2_566 ?
O10 B4 O7 117.5(5) . 6_566 ?
O11 B4 O7 120.4(5) 2_566 6_566 ?
O10 B4 Ca2 49.2(3) . . ?
O11 B4 Ca2 138.1(4) 2_566 . ?
O7 B4 Ca2 78.1(3) 6_566 . ?
O10 B4 Ca1 81.4(3) . 2_566 ?
O11 B4 Ca1 49.1(3) 2_566 2_566 ?
O7 B4 Ca1 137.6(4) 6_566 2_566 ?
Ca2 B4 Ca1 90.99(17) . 2_566 ?
O10 B4 Ca1 147.8(4) . 6_566 ?
O11 B4 Ca1 81.2(3) 2_566 6_566 ?
O7 B4 Ca1 41.6(2) 6_566 6_566 ?
Ca2 B4 Ca1 98.53(17) . 6_566 ?
Ca1 B4 Ca1 102.01(17) 2_566 6_566 ?
O10 B4 Cs1 79.4(3) . 6_576 ?
O11 B4 Cs1 91.0(3) 2_566 6_576 ?
O7 B4 Cs1 108.6(3) 6_566 6_576 ?
Ca2 B4 Cs1 120.11(17) . 6_576 ?
Ca1 B4 Cs1 112.15(18) 2_566 6_576 ?
Ca1 B4 Cs1 126.33(17) 6_566 6_576 ?
O9 B5 O3 114.0(5) 8_466 . ?
O9 B5 O14 108.2(5) 8_466 2_556 ?
O3 B5 O14 105.5(4) . 2_556 ?
O9 B5 O5 110.4(5) 8_466 2_556 ?
O3 B5 O5 106.5(4) . 2_556 ?
O14 B5 O5 112.1(5) 2_556 2_556 ?
O9 B5 Ca1 130.4(4) 8_466 . ?
O3 B5 Ca1 43.4(2) . . ?
O14 B5 Ca1 119.8(4) 2_556 . ?
O5 B5 Ca1 63.2(3) 2_556 . ?
O9 B5 Ca1 140.6(4) 8_466 2_556 ?
O3 B5 Ca1 66.2(3) . 2_556 ?
O14 B5 Ca1 43.1(2) 2_556 2_556 ?
O5 B5 Ca1 106.6(3) 2_556 2_556 ?
Ca1 B5 Ca1 78.76(15) . 2_556 ?
O6 B6 O2 113.1(5) 1_565 . ?
O6 B6 O1 105.9(4) 1_565 . ?
O2 B6 O1 109.8(5) . . ?
O6 B6 O11 111.6(5) 1_565 5_566 ?
O2 B6 O11 106.7(5) . 5_566 ?
O1 B6 O11 109.7(5) . 5_566 ?
O6 B6 Ca2 61.9(3) 1_565 . ?
O2 B6 Ca2 134.9(4) . . ?
O1 B6 Ca2 45.0(2) . . ?
O11 B6 Ca2 116.8(4) 5_566 . ?
O12 B7 O5 113.4(5) 4_546 . ?
O12 B7 O7 107.9(5) 4_546 6_566 ?
O5 B7 O7 112.1(5) . 6_566 ?
O12 B7 O13 109.9(5) 4_546 2_556 ?
O5 B7 O13 106.2(4) . 2_556 ?
O7 B7 O13 107.2(4) 6_566 2_556 ?
O12 B7 Ca1 132.3(4) 4_546 2_556 ?
O5 B7 Ca1 61.0(3) . 2_556 ?
O7 B7 Ca1 118.1(3) 6_566 2_556 ?
O13 B7 Ca1 45.6(2) 2_556 2_556 ?
O12 B7 Ca2 122.8(4) 4_546 . ?
O5 B7 Ca2 42.8(2) . . ?
O7 B7 Ca2 69.7(3) 6_566 . ?
O13 B7 Ca2 125.7(3) 2_556 . ?
Ca1 B7 Ca2 86.40(16) 2_556 . ?
O3 B8 O4 112.2(5) 5_566 . ?
O3 B8 O6 109.5(5) 5_566 6_565 ?
O4 B8 O6 111.7(5) . 6_565 ?
O3 B8 O10 109.0(4) 5_566 6_575 ?
O4 B8 O10 108.3(5) . 6_575 ?
O6 B8 O10 105.9(4) 6_565 6_575 ?
O3 B8 Ca1 66.6(3) 5_566 6_565 ?
O4 B8 Ca1 127.7(4) . 6_565 ?
O6 B8 Ca1 42.9(2) 6_565 6_565 ?
O10 B8 Ca1 121.7(4) 6_575 6_565 ?
O3 B8 Ca2 118.1(4) 5_566 5_576 ?
O4 B8 Ca2 128.1(4) . 5_576 ?
O6 B8 Ca2 62.4(3) 6_565 5_576 ?
O10 B8 Ca2 43.8(2) 6_575 5_576 ?
Ca1 B8 Ca2 84.96(16) 6_565 5_576 ?
O3 B8 Ca1 37.7(2) 5_566 5_566 ?
O4 B8 Ca1 136.1(4) . 5_566 ?
O6 B8 Ca1 109.7(3) 6_565 5_566 ?
O10 B8 Ca1 73.0(3) 6_575 5_566 ?
Ca1 B8 Ca1 76.97(15) 6_565 5_566 ?
Ca2 B8 Ca1 84.20(16) 5_576 5_566 ?
B3 O1 B6 135.8(4) . . ?
B3 O1 Ca2 110.3(3) . . ?
B6 O1 Ca2 109.5(3) . . ?
B2 O2 B6 118.6(5) 6_576 . ?
B2 O2 Cs1 99.8(4) 6_576 . ?
B6 O2 Cs1 134.5(3) . . ?
B8 O3 B5 130.2(4) 5_566 . ?
B8 O3 Ca1 119.3(3) 5_566 . ?
B5 O3 Ca1 110.5(3) . . ?
B8 O3 Ca1 86.5(3) 5_566 2_556 ?
B5 O3 Ca1 86.8(3) . 2_556 ?
Ca1 O3 Ca1 99.61(14) . 2_556 ?
B2 O4 B8 121.3(5) . . ?
B2 O4 Cs1 106.5(3) . . ?
B8 O4 Cs1 125.0(3) . . ?
B7 O5 B5 119.4(4) . 2_556 ?
B7 O5 Ca2 112.5(3) . . ?
B5 O5 Ca2 121.3(3) 2_556 . ?
B7 O5 Ca1 91.7(3) . 2_556 ?
B5 O5 Ca1 88.2(3) 2_556 2_556 ?
Ca2 O5 Ca1 116.34(15) . 2_556 ?
B6 O6 B8 119.9(4) 1_545 6_566 ?
B6 O6 Ca1 122.4(3) 1_545 . ?
B8 O6 Ca1 111.7(3) 6_566 . ?
B6 O6 Ca2 91.6(3) 1_545 1_545 ?
B8 O6 Ca2 90.2(3) 6_566 1_545 ?
Ca1 O6 Ca2 112.68(15) . 1_545 ?
B4 O7 B7 126.8(4) 6_565 6_565 ?
B4 O7 Ca1 115.7(3) 6_565 . ?
B7 O7 Ca1 117.2(3) 6_565 . ?
B4 O7 Ca2 75.4(3) 6_565 5_566 ?
B7 O7 Ca2 82.9(3) 6_565 5_566 ?
Ca1 O7 Ca2 121.04(15) . 5_566 ?
B1 O8 B2 154.1(6) 7_576 4 ?
B1 O8 Cs1 94.2(4) 7_576 7_576 ?
B2 O8 Cs1 98.4(4) 4 7_576 ?
B1 O8 Cs1 98.8(4) 7_576 . ?
B2 O8 Cs1 104.4(4) 4 . ?
Cs1 O8 Cs1 86.35(12) 7_576 . ?
B1 O8 Cs1 83.1(3) 7_576 4 ?
B2 O8 Cs1 78.8(3) 4 4 ?
Cs1 O8 Cs1 164.54(18) 7_576 4 ?
Cs1 O8 Cs1 109.10(14) . 4 ?
B1 O9 B5 122.8(5) 6_575 8_565 ?
B1 O9 Cs1 108.1(3) 6_575 . ?
B5 O9 Cs1 121.6(3) 8_565 . ?
B4 O10 B8 139.7(5) . 6_576 ?
B4 O10 Ca2 104.9(3) . . ?
B8 O10 Ca2 109.9(3) 6_576 . ?
B4 O11 B6 128.8(5) 2_546 5_566 ?
B4 O11 Ca1 105.4(3) 2_546 . ?
B6 O11 Ca1 125.6(3) 5_566 . ?
B1 O12 B7 119.5(5) . 4_556 ?
B1 O12 Cs1 94.2(3) . . ?
B7 O12 Cs1 128.1(3) 4_556 . ?
B1 O12 Cs1 88.6(3) . 7_576 ?
B7 O12 Cs1 131.9(3) 4_556 7_576 ?
Cs1 O12 Cs1 82.36(9) . 7_576 ?
B3 O13 B7 134.1(5) 5_566 2_556 ?
B3 O13 Ca1 118.0(4) 5_566 . ?
B7 O13 Ca1 107.7(3) 2_556 . ?
B3 O13 Ca1 73.3(3) 5_566 5_566 ?
B7 O13 Ca1 85.6(3) 2_556 5_566 ?
Ca1 O13 Ca1 112.22(15) . 5_566 ?
B3 O14 B5 134.8(5) . 2_556 ?
B3 O14 Ca1 105.2(3) . . ?
B5 O14 Ca1 111.3(3) 2_556 . ?
B3 O14 Cs1 80.3(3) . 7_566 ?
B5 O14 Cs1 90.1(3) 2_556 7_566 ?
Ca1 O14 Cs1 137.07(15) . 7_566 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.888
_refine_diff_density_min         -3.670
_refine_diff_density_rms         0.211
