# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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 1062620'
_audit_update_record             
;
2016-02-15 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B5 Cd8 F O15'
_chemical_formula_weight         1212.25

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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Fd-3m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   13.972(3)
_cell_length_b                   13.972(3)
_cell_length_c                   13.972(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2727.6(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3533
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.61

_exptl_crystal_description       chip
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.057
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    5.904
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4304
_exptl_absorpt_coefficient_mu    12.322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.231
_exptl_absorpt_correction_T_max  0.49
_exptl_absorpt_process_details   sadabs

_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         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            3533
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         27.61
_reflns_number_total             177
_reflns_number_gt                163
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'

_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)+(0.1000P)²+317.9342P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       None
_refine_ls_number_reflns         177
_refine_ls_number_parameters     23
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1521
_refine_ls_wR_factor_gt          0.1494
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_restrained_S_all      1.169
_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
Cd1 Cd 0.1250 0.41605(11) 0.1250 0.0116(7) Uani 1 4 d S . .
Cd2 Cd 0.0000 0.2500 0.2500 0.0133(8) Uani 1 12 d S . .
O1 O 0.0644(10) 0.5644(10) 0.0644(10) 0.047(6) Uani 0.75 6 d SP . .
F1 F 0.0644(10) 0.5644(10) 0.0644(10) 0.047(6) Uani 0.25 6 d SP . .
O2 O 0.0174(9) 0.2955(10) 0.0912(10) 0.010(3) Uani 0.50 1 d PU . .
B1 B 0.1250 0.6250 0.1250 0.04(2) Uani 1 24 d S . .
B2 B 0.0198(12) 0.2302(12) 0.0198(12) 0.010(5) Uani 1 6 d S . .


_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
Cd1 O2 2.281(12) 177 ?
Cd1 O2 2.281(12) 106_566 ?
Cd1 O2 2.281(12) 20_554 ?
Cd1 O2 2.281(12) 43 ?
Cd1 O2 2.307(14) 120 ?
Cd1 O2 2.307(14) . ?
Cd1 O2 2.307(14) 27_544 ?
Cd1 O2 2.307(14) 190_556 ?
Cd1 F1 2.394(3) 27_544 ?
Cd1 O1 2.394(3) 27_544 ?
Cd1 O1 2.394(3) . ?
Cd2 O2 2.320(13) 175_556 ?
Cd2 O2 2.320(13) 70_454 ?
Cd2 O2 2.320(13) 133_655 ?
Cd2 O2 2.320(13) 106_566 ?
Cd2 O2 2.320(13) 13_455 ?
Cd2 O2 2.320(13) 34_544 ?
Cd2 O2 2.320(13) 43 ?
Cd2 O2 2.320(13) 190_556 ?
Cd2 O2 2.320(13) 55_454 ?
Cd2 O2 2.320(13) . ?
Cd2 O2 2.320(13) 121 ?
Cd2 O2 2.320(13) 115 ?
O1 B1 1.47(2) . ?
O1 Cd1 2.394(3) 29_554 ?
O1 Cd1 2.394(3) 81_455 ?
O2 O2 1.24(3) 133_655 ?
O2 B2 1.352(14) . ?
O2 O2 1.46(3) 120 ?
O2 Cd1 2.281(12) 125 ?
B1 F1 1.47(2) 50_464 ?
B1 O1 1.47(2) 50_464 ?
B1 F1 1.47(2) 76_455 ?
B1 O1 1.47(2) 76_455 ?
B1 O1 1.47(2) 27_544 ?
B1 F1 1.47(2) 27_544 ?
B2 O2 1.352(14) 120 ?
B2 O2 1.352(14) 162_565 ?
B2 O2 1.352(14) 60_454 ?
B2 O2 1.352(14) 78_445 ?
B2 O2 1.352(14) 133_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O2 174.9(7) 177 106_566 ?
O2 Cd1 O2 31.6(7) 177 20_554 ?
O2 Cd1 O2 148.0(7) 106_566 20_554 ?
O2 Cd1 O2 148.0(7) 177 43 ?
O2 Cd1 O2 31.6(7) 106_566 43 ?
O2 Cd1 O2 174.9(7) 20_554 43 ?
O2 Cd1 O2 59.9(6) 177 120 ?
O2 Cd1 O2 115.9(3) 106_566 120 ?
O2 Cd1 O2 80.1(6) 20_554 120 ?
O2 Cd1 O2 96.1(3) 43 120 ?
O2 Cd1 O2 96.1(3) 177 . ?
O2 Cd1 O2 80.1(6) 106_566 . ?
O2 Cd1 O2 115.9(3) 20_554 . ?
O2 Cd1 O2 59.9(6) 43 . ?
O2 Cd1 O2 36.9(7) 120 . ?
O2 Cd1 O2 80.1(6) 177 27_544 ?
O2 Cd1 O2 96.1(3) 106_566 27_544 ?
O2 Cd1 O2 59.9(6) 20_554 27_544 ?
O2 Cd1 O2 115.9(3) 43 27_544 ?
O2 Cd1 O2 74.5(6) 120 27_544 ?
O2 Cd1 O2 86.2(6) . 27_544 ?
O2 Cd1 O2 115.9(3) 177 190_556 ?
O2 Cd1 O2 59.9(6) 106_566 190_556 ?
O2 Cd1 O2 96.1(3) 20_554 190_556 ?
O2 Cd1 O2 80.1(6) 43 190_556 ?
O2 Cd1 O2 86.2(6) 120 190_556 ?
O2 Cd1 O2 74.5(6) . 190_556 ?
O2 Cd1 O2 36.9(7) 27_544 190_556 ?
O2 Cd1 F1 100.1(4) 177 27_544 ?
O2 Cd1 F1 84.4(4) 106_566 27_544 ?
O2 Cd1 F1 84.4(4) 20_554 27_544 ?
O2 Cd1 F1 100.1(4) 43 27_544 ?
O2 Cd1 F1 159.3(4) 120 27_544 ?
O2 Cd1 F1 159.3(4) . 27_544 ?
O2 Cd1 F1 109.3(6) 27_544 27_544 ?
O2 Cd1 F1 109.3(6) 190_556 27_544 ?
O2 Cd1 O1 100.1(4) 177 27_544 ?
O2 Cd1 O1 84.4(4) 106_566 27_544 ?
O2 Cd1 O1 84.4(4) 20_554 27_544 ?
O2 Cd1 O1 100.1(4) 43 27_544 ?
O2 Cd1 O1 159.3(4) 120 27_544 ?
O2 Cd1 O1 159.3(4) . 27_544 ?
O2 Cd1 O1 109.3(6) 27_544 27_544 ?
O2 Cd1 O1 109.3(6) 190_556 27_544 ?
F1 Cd1 O1 0.0(3) 27_544 27_544 ?
O2 Cd1 O1 84.4(4) 177 . ?
O2 Cd1 O1 100.1(4) 106_566 . ?
O2 Cd1 O1 100.1(4) 20_554 . ?
O2 Cd1 O1 84.4(4) 43 . ?
O2 Cd1 O1 109.3(6) 120 . ?
O2 Cd1 O1 109.3(6) . . ?
O2 Cd1 O1 159.3(4) 27_544 . ?
O2 Cd1 O1 159.3(4) 190_556 . ?
F1 Cd1 O1 60.0(11) 27_544 . ?
O1 Cd1 O1 60.0(11) 27_544 . ?
O2 Cd2 O2 31.0(7) 175_556 70_454 ?
O2 Cd2 O2 59.2(7) 175_556 133_655 ?
O2 Cd2 O2 79.0(4) 70_454 133_655 ?
O2 Cd2 O2 101.0(4) 175_556 106_566 ?
O2 Cd2 O2 120.8(7) 70_454 106_566 ?
O2 Cd2 O2 106.0(6) 133_655 106_566 ?
O2 Cd2 O2 120.8(7) 175_556 13_455 ?
O2 Cd2 O2 101.0(4) 70_454 13_455 ?
O2 Cd2 O2 180.000(1) 133_655 13_455 ?
O2 Cd2 O2 74.0(6) 106_566 13_455 ?
O2 Cd2 O2 79.0(4) 175_556 34_544 ?
O2 Cd2 O2 59.2(7) 70_454 34_544 ?
O2 Cd2 O2 74.0(6) 133_655 34_544 ?
O2 Cd2 O2 180.000(1) 106_566 34_544 ?
O2 Cd2 O2 106.0(6) 13_455 34_544 ?
O2 Cd2 O2 74.0(6) 175_556 43 ?
O2 Cd2 O2 101.0(4) 70_454 43 ?
O2 Cd2 O2 79.0(4) 133_655 43 ?
O2 Cd2 O2 31.0(7) 106_566 43 ?
O2 Cd2 O2 101.0(4) 13_455 43 ?
O2 Cd2 O2 149.0(7) 34_544 43 ?
O2 Cd2 O2 149.0(7) 175_556 190_556 ?
O2 Cd2 O2 180.00(19) 70_454 190_556 ?
O2 Cd2 O2 101.0(4) 133_655 190_556 ?
O2 Cd2 O2 59.2(7) 106_566 190_556 ?
O2 Cd2 O2 79.0(4) 13_455 190_556 ?
O2 Cd2 O2 120.8(7) 34_544 190_556 ?
O2 Cd2 O2 79.0(4) 43 190_556 ?
O2 Cd2 O2 180.000(1) 175_556 55_454 ?
O2 Cd2 O2 149.0(7) 70_454 55_454 ?
O2 Cd2 O2 120.8(7) 133_655 55_454 ?
O2 Cd2 O2 79.0(4) 106_566 55_454 ?
O2 Cd2 O2 59.2(7) 13_455 55_454 ?
O2 Cd2 O2 101.0(4) 34_544 55_454 ?
O2 Cd2 O2 106.0(7) 43 55_454 ?
O2 Cd2 O2 31.0(7) 190_556 55_454 ?
O2 Cd2 O2 79.0(4) 175_556 . ?
O2 Cd2 O2 106.0(6) 70_454 . ?
O2 Cd2 O2 31.0(7) 133_655 . ?
O2 Cd2 O2 79.0(4) 106_566 . ?
O2 Cd2 O2 149.0(7) 13_455 . ?
O2 Cd2 O2 101.0(4) 34_544 . ?
O2 Cd2 O2 59.2(7) 43 . ?
O2 Cd2 O2 74.0(6) 190_556 . ?
O2 Cd2 O2 101.0(4) 55_454 . ?
O2 Cd2 O2 101.0(4) 175_556 121 ?
O2 Cd2 O2 74.0(6) 70_454 121 ?
O2 Cd2 O2 149.0(7) 133_655 121 ?
O2 Cd2 O2 101.0(4) 106_566 121 ?
O2 Cd2 O2 31.0(7) 13_455 121 ?
O2 Cd2 O2 79.0(4) 34_544 121 ?
O2 Cd2 O2 120.8(7) 43 121 ?
O2 Cd2 O2 106.0(6) 190_556 121 ?
O2 Cd2 O2 79.0(4) 55_454 121 ?
O2 Cd2 O2 180.0(6) . 121 ?
O2 Cd2 O2 106.0(7) 175_556 115 ?
O2 Cd2 O2 79.0(4) 70_454 115 ?
O2 Cd2 O2 101.0(4) 133_655 115 ?
O2 Cd2 O2 149.0(7) 106_566 115 ?
O2 Cd2 O2 79.0(4) 13_455 115 ?
O2 Cd2 O2 31.0(7) 34_544 115 ?
O2 Cd2 O2 180.0(6) 43 115 ?
O2 Cd2 O2 101.0(4) 190_556 115 ?
O2 Cd2 O2 74.0(6) 55_454 115 ?
O2 Cd2 O2 120.8(7) . 115 ?
O2 Cd2 O2 59.2(7) 121 115 ?
B1 O1 Cd1 95.3(6) . . ?
B1 O1 Cd1 95.3(6) . 29_554 ?
Cd1 O1 Cd1 119.16(18) . 29_554 ?
B1 O1 Cd1 95.3(6) . 81_455 ?
Cd1 O1 Cd1 119.16(18) . 81_455 ?
Cd1 O1 Cd1 119.16(18) 29_554 81_455 ?
O2 O2 B2 62.7(6) 133_655 . ?
O2 O2 O2 120.000(2) 133_655 120 ?
B2 O2 O2 57.4(6) . 120 ?
O2 O2 Cd1 74.2(3) 133_655 125 ?
B2 O2 Cd1 108.5(13) . 125 ?
O2 O2 Cd1 125.8(3) 120 125 ?
O2 O2 Cd1 167.8(3) 133_655 . ?
B2 O2 Cd1 128.8(8) . . ?
O2 O2 Cd1 71.6(3) 120 . ?
Cd1 O2 Cd1 102.8(5) 125 . ?
O2 O2 Cd2 74.5(3) 133_655 . ?
B2 O2 Cd2 121.6(13) . . ?
O2 O2 Cd2 138.6(3) 120 . ?
Cd1 O2 Cd2 94.9(5) 125 . ?
Cd1 O2 Cd2 94.2(5) . . ?
O1 B1 F1 109.471(2) . 50_464 ?
O1 B1 O1 109.471(2) . 50_464 ?
F1 B1 O1 0.0(18) 50_464 50_464 ?
O1 B1 F1 109.5 . 76_455 ?
F1 B1 F1 109.5 50_464 76_455 ?
O1 B1 F1 109.5 50_464 76_455 ?
O1 B1 O1 109.5 . 76_455 ?
F1 B1 O1 109.5 50_464 76_455 ?
O1 B1 O1 109.5 50_464 76_455 ?
F1 B1 O1 0.0(18) 76_455 76_455 ?
O1 B1 O1 109.471(1) . 27_544 ?
F1 B1 O1 109.471(6) 50_464 27_544 ?
O1 B1 O1 109.471(6) 50_464 27_544 ?
F1 B1 O1 109.471(2) 76_455 27_544 ?
O1 B1 O1 109.471(2) 76_455 27_544 ?
O1 B1 F1 109.471(1) . 27_544 ?
F1 B1 F1 109.471(6) 50_464 27_544 ?
O1 B1 F1 109.471(6) 50_464 27_544 ?
F1 B1 F1 109.471(2) 76_455 27_544 ?
O1 B1 F1 109.471(2) 76_455 27_544 ?
O1 B1 F1 0.0(18) 27_544 27_544 ?
O2 B2 O2 119.95(11) 120 162_565 ?
O2 B2 O2 65.3(12) 120 . ?
O2 B2 O2 174.1(16) 162_565 . ?
O2 B2 O2 174.1(16) 120 60_454 ?
O2 B2 O2 54.7(12) 162_565 60_454 ?
O2 B2 O2 119.95(11) . 60_454 ?
O2 B2 O2 54.7(12) 120 78_445 ?
O2 B2 O2 65.3(12) 162_565 78_445 ?
O2 B2 O2 119.95(11) . 78_445 ?
O2 B2 O2 119.95(11) 60_454 78_445 ?
O2 B2 O2 119.95(11) 120 133_655 ?
O2 B2 O2 119.95(11) 162_565 133_655 ?
O2 B2 O2 54.7(12) . 133_655 ?
O2 B2 O2 65.3(12) 60_454 133_655 ?
O2 B2 O2 174.1(16) 78_445 133_655 ?

_diffrn_measured_fraction_theta_max 0.952
_diffrn_reflns_theta_full        27.61
_diffrn_measured_fraction_theta_full 0.952
_refine_diff_density_max         2.169
_refine_diff_density_min         -3.549
_refine_diff_density_rms         0.550
