# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1045538'
_audit_update_record             
;
2015-03-24 deposited with the CCDC.
2015-03-30 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_a                   
;
PROBLEM: Short Inter D...A Contact  O2     ..  O5W     ..       2.32 Ang.  
RESPONSE: The O2W, O4W, O5W and O6W are disordered water molecules
 in the structure.
;
_vrf_PLAT306_a                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O3W Check 
RESPONSE: The O3W is slightly disordered water molecule and it located in
 the special site.
;
_vrf_PLAT601_a                   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        114 Ang3  
RESPONSE: There is no other atom or fragment in the structure. This 
indicates that the structure contains the solvent accessible voids.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B18 Cd3 H38 O76 V12'
_chemical_formula_weight         2397.20

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'
Cd Cd -0.8075 1.2024 '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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Pn-3

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

_cell_length_a                   18.852(9)
_cell_length_b                   18.852(9)
_cell_length_c                   18.852(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6700(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3741
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      27.90

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4544
_exptl_absorpt_coefficient_mu    2.659
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5678
_exptl_absorpt_correction_T_max  0.6461
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31877
_diffrn_reflns_av_R_equivalents  0.1401
_diffrn_reflns_av_unetI/netI     0.0957
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         24.98
_reflns_number_total             1931
_reflns_number_gt                1221
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_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)+(0.0010P)²+202.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1931
_refine_ls_number_parameters     190
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0936
_refine_ls_wR_factor_ref         0.1991
_refine_ls_wR_factor_gt          0.1828
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.037
_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 0.7500 0.07783(10) 0.2500 0.0786(7) Uani 1 2 d SD . .
V1 V 1.02975(13) 0.05451(13) 0.32152(12) 0.0510(7) Uani 1 1 d . . .
V2 V 0.85478(12) -0.10786(11) 0.42189(13) 0.0468(7) Uani 1 1 d . . .
B1 B 0.8729(10) 0.0104(9) 0.3125(9) 0.056(4) Uani 1 1 d U . .
B2 B 0.7952(8) 0.0444(9) 0.4129(9) 0.051(4) Uani 1 1 d . . .
B3 B 0.6036(9) -0.0314(9) 0.3066(7) 0.056(4) Uani 1 1 d D . .
O1 O 1.1152(5) 0.0245(5) 0.3645(5) 0.052(2) Uani 1 1 d . . .
O1W O 0.8216(11) 0.1629(12) 0.2137(12) 0.160(7) Uani 1 1 d DU . .
H1WA H 0.853(8) 0.142(3) 0.190(12) 0.191 Uiso 1 1 d D . .
H1WB H 0.838(11) 0.180(10) 0.2508(19) 0.239 Uiso 1 1 d D . .
O2W O 0.755(4) 0.240(3) 0.1118(14) 0.121(12) Uani 0.50 1 d PU . .
O2 O 1.0468(7) 0.0827(6) 0.2453(7) 0.078(3) Uani 1 1 d . . .
O3W O 0.0000 0.0000 0.5000 0.156(17) Uani 1 6 d S . .
O3 O 0.9289(5) 0.0604(4) 0.3362(4) 0.047(2) Uani 1 1 d . . .
O4W O 1.047(3) 0.2500 0.2500 0.131(16) Uani 0.50 2 d SPU . .
O4 O 1.0179(4) -0.0470(4) 0.3175(5) 0.043(2) Uani 1 1 d . . .
O5W O 1.0690(13) 0.1673(14) 0.1584(14) 0.086(7) Uani 0.50 1 d PU . .
O5 O 0.8921(4) -0.0614(4) 0.3359(5) 0.048(2) Uani 1 1 d . . .
O6W O 0.962(2) 0.158(4) 0.138(3) 0.12(2) Uani 0.25 1 d PDU . .
O6 O 0.6375(6) 0.0131(6) 0.2645(5) 0.068(3) Uani 1 1 d . . .
O7 O 0.6187(7) -0.0323(7) 0.3769(5) 0.090(4) Uani 1 1 d D . .
H7A H 0.6498 -0.0031 0.3855 0.135 Uiso 1 1 calc R . .
O8 O 0.5580(5) -0.0775(5) 0.2815(5) 0.061(3) Uani 1 1 d D . .
O9 O 0.8028(5) 0.0325(4) 0.3390(5) 0.048(2) Uani 1 1 d . . .
O10 O 0.7914(5) -0.1590(5) 0.3973(6) 0.070(3) Uani 1 1 d U . .


_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 O9 2.131(8) 4_655 ?
Cd1 O9 2.131(8) . ?
Cd1 O1W 2.21(2) . ?
Cd1 O1W 2.21(2) 4_655 ?
Cd1 O6 2.463(10) . ?
Cd1 O6 2.463(10) 4_655 ?
V1 O2 1.567(12) . ?
V1 O1 1.890(9) . ?
V1 O3 1.925(9) . ?
V1 O4 1.929(8) . ?
V1 O1 1.940(9) 10_656 ?
V1 V2 2.969(4) 22_655 ?
V1 V2 2.972(4) 20_666 ?
V2 O10 1.605(9) . ?
V2 O3 1.919(8) 22_655 ?
V2 O4 1.927(8) 20_666 ?
V2 O1 1.947(10) 20_666 ?
V2 O5 1.972(11) . ?
V2 V1 2.969(4) 20_666 ?
V2 V1 2.972(4) 22_655 ?
B1 O6 1.47(2) 4_655 ?
B1 O5 1.470(19) . ?
B1 O9 1.47(2) . ?
B1 O3 1.484(19) . ?
B2 O9 1.417(19) . ?
B2 O4 1.458(18) 20_666 ?
B2 O8 1.480(17) 19_656 ?
B2 O5 1.502(18) 20_666 ?
B3 O8 1.312(14) . ?
B3 O6 1.319(17) . ?
B3 O7 1.356(14) . ?
O1 V1 1.940(9) 8_645 ?
O1 V2 1.947(10) 22_655 ?
O1W H1WA 0.83(2) . ?
O1W H1WB 0.83(2) . ?
O3 V2 1.919(8) 20_666 ?
O4 B2 1.458(18) 22_655 ?
O4 V2 1.927(8) 22_655 ?
O5 B2 1.502(18) 22_655 ?
O6 B1 1.47(2) 4_655 ?
O7 H7A 0.8200 . ?
O8 B2 1.480(17) 24_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Cd1 O9 132.7(5) 4_655 . ?
O9 Cd1 O1W 109.5(6) 4_655 . ?
O9 Cd1 O1W 104.5(6) . . ?
O9 Cd1 O1W 104.5(6) 4_655 4_655 ?
O9 Cd1 O1W 109.5(6) . 4_655 ?
O1W Cd1 O1W 86.7(12) . 4_655 ?
O9 Cd1 O6 59.1(3) 4_655 . ?
O9 Cd1 O6 96.7(3) . . ?
O1W Cd1 O6 157.3(6) . . ?
O1W Cd1 O6 78.4(6) 4_655 . ?
O9 Cd1 O6 96.7(3) 4_655 4_655 ?
O9 Cd1 O6 59.1(3) . 4_655 ?
O1W Cd1 O6 78.4(6) . 4_655 ?
O1W Cd1 O6 157.3(6) 4_655 4_655 ?
O6 Cd1 O6 120.6(5) . 4_655 ?
O2 V1 O1 108.7(5) . . ?
O2 V1 O3 108.4(5) . . ?
O1 V1 O3 142.9(4) . . ?
O2 V1 O4 109.0(5) . . ?
O1 V1 O4 79.5(4) . . ?
O3 V1 O4 87.1(4) . . ?
O2 V1 O1 107.9(5) . 10_656 ?
O1 V1 O1 90.9(5) . 10_656 ?
O3 V1 O1 79.3(4) . 10_656 ?
O4 V1 O1 143.0(4) . 10_656 ?
O2 V1 V2 112.2(4) . 22_655 ?
O1 V1 V2 40.0(3) . 22_655 ?
O3 V1 V2 120.6(3) . 22_655 ?
O4 V1 V2 39.6(2) . 22_655 ?
O1 V1 V2 123.9(3) 10_656 22_655 ?
O2 V1 V2 110.9(4) . 20_666 ?
O1 V1 V2 124.3(3) . 20_666 ?
O3 V1 V2 39.3(2) . 20_666 ?
O4 V1 V2 120.6(3) . 20_666 ?
O1 V1 V2 40.2(3) 10_656 20_666 ?
V2 V1 V2 136.83(13) 22_655 20_666 ?
O10 V2 O3 108.1(5) . 22_655 ?
O10 V2 O4 110.2(5) . 20_666 ?
O3 V2 O4 140.0(4) 22_655 20_666 ?
O10 V2 O1 108.4(5) . 20_666 ?
O3 V2 O1 79.3(4) 22_655 20_666 ?
O4 V2 O1 78.2(4) 20_666 20_666 ?
O10 V2 O5 107.1(5) . . ?
O3 V2 O5 90.2(4) 22_655 . ?
O4 V2 O5 89.4(3) 20_666 . ?
O1 V2 O5 144.5(4) 20_666 . ?
O10 V2 V1 112.6(4) . 20_666 ?
O3 V2 V1 113.0(3) 22_655 20_666 ?
O4 V2 V1 39.7(3) 20_666 20_666 ?
O1 V2 V1 38.6(3) 20_666 20_666 ?
O5 V2 V1 123.2(2) . 20_666 ?
O10 V2 V1 110.9(4) . 22_655 ?
O3 V2 V1 39.4(3) 22_655 22_655 ?
O4 V2 V1 113.3(3) 20_666 22_655 ?
O1 V2 V1 40.0(3) 20_666 22_655 ?
O5 V2 V1 123.8(2) . 22_655 ?
V1 V2 V1 76.56(11) 20_666 22_655 ?
O6 B1 O5 111.1(12) 4_655 . ?
O6 B1 O9 102.0(12) 4_655 . ?
O5 B1 O9 112.3(13) . . ?
O6 B1 O3 111.8(14) 4_655 . ?
O5 B1 O3 108.6(12) . . ?
O9 B1 O3 110.9(12) . . ?
O9 B2 O4 110.7(11) . 20_666 ?
O9 B2 O8 104.3(10) . 19_656 ?
O4 B2 O8 111.0(13) 20_666 19_656 ?
O9 B2 O5 113.0(14) . 20_666 ?
O4 B2 O5 109.1(10) 20_666 20_666 ?
O8 B2 O5 108.8(11) 19_656 20_666 ?
O8 B3 O6 121.4(11) . . ?
O8 B3 O7 118.8(13) . . ?
O6 B3 O7 119.7(12) . . ?
V1 O1 V1 147.8(5) . 8_645 ?
V1 O1 V2 101.3(4) . 22_655 ?
V1 O1 V2 99.7(4) 8_645 22_655 ?
Cd1 O1W H1WA 105(3) . . ?
Cd1 O1W H1WB 105(3) . . ?
H1WA O1W H1WB 111(6) . . ?
B1 O3 V2 130.2(9) . 20_666 ?
B1 O3 V1 128.5(8) . . ?
V2 O3 V1 101.3(4) 20_666 . ?
B2 O4 V2 131.0(8) 22_655 22_655 ?
B2 O4 V1 128.3(8) 22_655 . ?
V2 O4 V1 100.7(4) 22_655 . ?
B1 O5 B2 109.9(12) . 22_655 ?
B1 O5 V2 124.5(9) . . ?
B2 O5 V2 124.2(8) 22_655 . ?
B3 O6 B1 120.7(11) . 4_655 ?
B3 O6 Cd1 143.0(8) . . ?
B1 O6 Cd1 91.2(8) 4_655 . ?
B3 O7 H7A 109.5 . . ?
B3 O8 B2 123.2(11) . 24_656 ?
B2 O9 B1 118.0(10) . . ?
B2 O9 Cd1 131.5(8) . . ?
B1 O9 Cd1 105.4(8) . . ?

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
O2 V1 O1 V1 127.5(10) . . . 8_645 ?
O3 V1 O1 V1 -55.2(13) . . . 8_645 ?
O4 V1 O1 V1 -125.9(11) . . . 8_645 ?
O1 V1 O1 V1 18.2(13) 10_656 . . 8_645 ?
V2 V1 O1 V1 -130.0(13) 22_655 . . 8_645 ?
V2 V1 O1 V1 -5.9(12) 20_666 . . 8_645 ?
O2 V1 O1 V2 -102.6(6) . . . 22_655 ?
O3 V1 O1 V2 74.8(7) . . . 22_655 ?
O4 V1 O1 V2 4.1(4) . . . 22_655 ?
O1 V1 O1 V2 148.1(2) 10_656 . . 22_655 ?
V2 V1 O1 V2 124.1(3) 20_666 . . 22_655 ?
O6 B1 O3 V2 112.1(12) 4_655 . . 20_666 ?
O5 B1 O3 V2 -124.9(10) . . . 20_666 ?
O9 B1 O3 V2 -1.0(18) . . . 20_666 ?
O6 B1 O3 V1 -70.7(15) 4_655 . . . ?
O5 B1 O3 V1 52.4(16) . . . . ?
O9 B1 O3 V1 176.3(8) . . . . ?
O2 V1 O3 B1 81.4(12) . . . . ?
O1 V1 O3 B1 -95.9(12) . . . . ?
O4 V1 O3 B1 -27.6(11) . . . . ?
O1 V1 O3 B1 -173.1(12) 10_656 . . . ?
V2 V1 O3 B1 -49.8(12) 22_655 . . . ?
V2 V1 O3 B1 -177.8(13) 20_666 . . . ?
O2 V1 O3 V2 -100.7(5) . . . 20_666 ?
O1 V1 O3 V2 81.9(7) . . . 20_666 ?
O4 V1 O3 V2 150.2(4) . . . 20_666 ?
O1 V1 O3 V2 4.8(4) 10_656 . . 20_666 ?
V2 V1 O3 V2 128.0(3) 22_655 . . 20_666 ?
O2 V1 O4 B2 -80.4(12) . . . 22_655 ?
O1 V1 O4 B2 173.3(11) . . . 22_655 ?
O3 V1 O4 B2 28.1(11) . . . 22_655 ?
O1 V1 O4 B2 96.0(12) 10_656 . . 22_655 ?
V2 V1 O4 B2 177.4(13) 22_655 . . 22_655 ?
V2 V1 O4 B2 49.5(11) 20_666 . . 22_655 ?
O2 V1 O4 V2 102.2(6) . . . 22_655 ?
O1 V1 O4 V2 -4.1(4) . . . 22_655 ?
O3 V1 O4 V2 -149.3(4) . . . 22_655 ?
O1 V1 O4 V2 -81.4(7) 10_656 . . 22_655 ?
V2 V1 O4 V2 -127.9(3) 20_666 . . 22_655 ?
O6 B1 O5 B2 54.3(15) 4_655 . . 22_655 ?
O9 B1 O5 B2 167.8(11) . . . 22_655 ?
O3 B1 O5 B2 -69.1(14) . . . 22_655 ?
O6 B1 O5 V2 -138.7(10) 4_655 . . . ?
O9 B1 O5 V2 -25.2(16) . . . . ?
O3 B1 O5 V2 97.9(12) . . . . ?
O10 V2 O5 B1 98.5(10) . . . . ?
O3 V2 O5 B1 -152.5(10) 22_655 . . . ?
O4 V2 O5 B1 -12.5(10) 20_666 . . . ?
O1 V2 O5 B1 -80.9(12) 20_666 . . . ?
V1 V2 O5 B1 -34.6(11) 20_666 . . . ?
V1 V2 O5 B1 -130.5(9) 22_655 . . . ?
O10 V2 O5 B2 -96.3(10) . . . 22_655 ?
O3 V2 O5 B2 12.7(9) 22_655 . . 22_655 ?
O4 V2 O5 B2 152.7(9) 20_666 . . 22_655 ?
O1 V2 O5 B2 84.3(11) 20_666 . . 22_655 ?
V1 V2 O5 B2 130.6(8) 20_666 . . 22_655 ?
V1 V2 O5 B2 34.7(10) 22_655 . . 22_655 ?
O8 B3 O6 B1 -2(3) . . . 4_655 ?
O7 B3 O6 B1 174.1(16) . . . 4_655 ?
O8 B3 O6 Cd1 -148.3(12) . . . . ?
O7 B3 O6 Cd1 28(3) . . . . ?
O9 Cd1 O6 B3 141.3(19) 4_655 . . . ?
O9 Cd1 O6 B3 4.8(18) . . . . ?
O1W Cd1 O6 B3 -154(2) . . . . ?
O1W Cd1 O6 B3 -103.8(19) 4_655 . . . ?
O6 Cd1 O6 B3 62.7(18) 4_655 . . . ?
O9 Cd1 O6 B1 -9.8(8) 4_655 . . 4_655 ?
O9 Cd1 O6 B1 -146.3(9) . . . 4_655 ?
O1W Cd1 O6 B1 55(2) . . . 4_655 ?
O1W Cd1 O6 B1 105.1(10) 4_655 . . 4_655 ?
O6 Cd1 O6 B1 -88.5(9) 4_655 . . 4_655 ?
O6 B3 O8 B2 4(3) . . . 24_656 ?
O7 B3 O8 B2 -172.2(16) . . . 24_656 ?
O4 B2 O9 B1 -54.9(17) 20_666 . . . ?
O8 B2 O9 B1 -174.3(12) 19_656 . . . ?
O5 B2 O9 B1 67.8(15) 20_666 . . . ?
O4 B2 O9 Cd1 154.5(8) 20_666 . . . ?
O8 B2 O9 Cd1 35.2(17) 19_656 . . . ?
O5 B2 O9 Cd1 -82.8(13) 20_666 . . . ?
O6 B1 O9 B2 -172.6(12) 4_655 . . . ?
O5 B1 O9 B2 68.3(16) . . . . ?
O3 B1 O9 B2 -53.4(17) . . . . ?
O6 B1 O9 Cd1 -15.0(12) 4_655 . . . ?
O5 B1 O9 Cd1 -134.1(10) . . . . ?
O3 B1 O9 Cd1 104.1(11) . . . . ?
O9 Cd1 O9 B2 -128.2(12) 4_655 . . . ?
O1W Cd1 O9 B2 96.8(13) . . . . ?
O1W Cd1 O9 B2 5.2(14) 4_655 . . . ?
O6 Cd1 O9 B2 -74.8(12) . . . . ?
O6 Cd1 O9 B2 163.4(13) 4_655 . . . ?
O9 Cd1 O9 B1 78.5(8) 4_655 . . . ?
O1W Cd1 O9 B1 -56.5(11) . . . . ?
O1W Cd1 O9 B1 -148.1(10) 4_655 . . . ?
O6 Cd1 O9 B1 131.9(9) . . . . ?
O6 Cd1 O9 B1 10.1(8) 4_655 . . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         2.507
_refine_diff_density_min         -1.571
_refine_diff_density_rms         0.206
