# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

 
data_whp2012052101_0m 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'B2 Cd3 O6' 
_chemical_formula_weight          454.82 
 
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' 
 
_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    P-1 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    6.1114(5) 
_cell_length_b                    6.1463(5) 
_cell_length_c                    7.4232(6) 
_cell_angle_alpha                 76.521(3) 
_cell_angle_beta                  80.730(3) 
_cell_angle_gamma                 82.461(3) 
_cell_volume                      266.34(4) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.161 
_exptl_crystal_size_mid           0.128
_exptl_crystal_size_min           0.063 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     5.671 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              404 
_exptl_absorpt_coefficient_mu     11.826 
_exptl_absorpt_correction_type    numerical  
_exptl_absorpt_correction_T_min   0.5374  
_exptl_absorpt_correction_T_max   0.7456 
_exptl_absorpt_process_details    ? 
 
_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   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             3827 
_diffrn_reflns_av_R_equivalents   0.0194 
_diffrn_reflns_av_sigmaI/netI     0.0179 
_diffrn_reflns_limit_h_min        -7 
_diffrn_reflns_limit_h_max        7 
_diffrn_reflns_limit_k_min        -8 
_diffrn_reflns_limit_k_max        8 
_diffrn_reflns_limit_l_min        -9 
_diffrn_reflns_limit_l_max        9 
_diffrn_reflns_theta_min          2.85 
_diffrn_reflns_theta_max          27.59 
_reflns_number_total              1205 
_reflns_number_gt                 1165 
_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)+(0.0251P)²+0.0947P] 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      SHELXL 
_refine_ls_extinction_coef        0.0213(9) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          1205 
_refine_ls_number_parameters      101 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0157 
_refine_ls_R_factor_gt            0.0149 
_refine_ls_wR_factor_ref          0.0439 
_refine_ls_wR_factor_gt           0.0435 
_refine_ls_goodness_of_fit_ref    1.189 
_refine_ls_restrained_S_all       1.189 
_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_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Cd1 Cd 0.72947(4) 0.06498(4) 0.55900(3) 0.00938(10) Uani 1 1 d . . . 
Cd2 Cd 0.37392(4) 0.76035(4) 0.00192(3) 0.01029(10) Uani 1 1 d . . . 
Cd3 Cd 0.13226(4) 0.44298(4) 0.70667(3) 0.01021(10) Uani 1 1 d . . . 
B1 B 0.3804(6) 0.4335(6) 0.3605(5) 0.0095(7) Uani 1 1 d . . . 
B2 B 0.9108(6) -0.1672(6) 0.8731(5) 0.0100(7) Uani 1 1 d . . . 
O1 O 0.3917(4) 0.2427(4) 0.5039(3) 0.0111(5) Uani 1 1 d . . . 
O2 O 0.5375(4) 0.4704(4) 0.2052(3) 0.0106(5) Uani 1 1 d . . . 
O3 O 0.6911(4) -0.0729(4) 0.8815(3) 0.0107(5) Uani 1 1 d . . . 
O4 O 0.2053(4) 0.5973(4) 0.3849(3) 0.0112(5) Uani 1 1 d . . . 
O5 O 1.0115(4) -0.2565(4) 1.0291(3) 0.0133(5) Uani 1 1 d . . . 
O6 O 1.0244(4) -0.1710(4) 0.6961(3) 0.0131(5) 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 
Cd1 O6 2.244(2) 2_756 ? 
Cd1 O1 2.257(2) . ? 
Cd1 O1 2.288(2) 2_656 ? 
Cd1 O4 2.306(2) 2_666 ? 
Cd1 O3 2.330(2) . ? 
Cd1 O6 2.367(2) . ? 
Cd1 Cd1 3.3133(5) 2_656 ? 
Cd1 Cd1 3.3225(5) 2_756 ? 
Cd1 Cd3 3.3320(4) 2_666 ? 
Cd2 O5 2.206(2) 1_464 ? 
Cd2 O3 2.250(2) 2_666 ? 
Cd2 O3 2.268(2) 1_564 ? 
Cd2 O2 2.284(2) 2_665 ? 
Cd2 O2 2.284(2) . ? 
Cd2 Cd2 3.3693(5) 2_665 ? 
Cd3 O5 2.143(2) 2_657 ? 
Cd3 O4 2.333(2) 2_566 ? 
Cd3 O4 2.349(2) . ? 
Cd3 O6 2.364(2) 1_465 ? 
Cd3 O2 2.378(2) 2_666 ? 
Cd3 O1 2.424(2) . ? 
Cd3 Cd1 3.3321(4) 2_666 ? 
B1 O2 1.371(4) . ? 
B1 O4 1.390(4) . ? 
B1 O1 1.391(4) . ? 
B2 O5 1.366(4) . ? 
B2 O6 1.388(4) . ? 
B2 O3 1.389(4) . ? 
O1 Cd1 2.288(2) 2_656 ? 
O2 Cd2 2.284(2) 2_665 ? 
O2 Cd3 2.378(2) 2_666 ? 
O3 Cd2 2.250(2) 2_666 ? 
O3 Cd2 2.268(2) 1_546 ? 
O4 Cd1 2.306(2) 2_666 ? 
O4 Cd3 2.333(2) 2_566 ? 
O5 Cd3 2.143(2) 2_657 ? 
O5 Cd2 2.206(2) 1_646 ? 
O6 Cd1 2.244(2) 2_756 ? 
O6 Cd3 2.364(2) 1_645 ? 
 
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 Cd1 O1 108.33(8) 2_756 . ? 
O6 Cd1 O1 101.49(9) 2_756 2_656 ? 
O1 Cd1 O1 86.38(9) . 2_656 ? 
O6 Cd1 O4 81.85(9) 2_756 2_666 ? 
O1 Cd1 O4 84.34(8) . 2_666 ? 
O1 Cd1 O4 170.71(8) 2_656 2_666 ? 
O6 Cd1 O3 144.09(8) 2_756 . ? 
O1 Cd1 O3 104.48(8) . . ? 
O1 Cd1 O3 94.65(8) 2_656 . ? 
O4 Cd1 O3 87.32(8) 2_666 . ? 
O6 Cd1 O6 87.86(9) 2_756 . ? 
O1 Cd1 O6 163.76(9) . . ? 
O1 Cd1 O6 89.16(8) 2_656 . ? 
O4 Cd1 O6 99.67(9) 2_666 . ? 
O3 Cd1 O6 60.31(8) . . ? 
O6 Cd1 Cd1 110.60(6) 2_756 2_656 ? 
O1 Cd1 Cd1 43.56(6) . 2_656 ? 
O1 Cd1 Cd1 42.82(6) 2_656 2_656 ? 
O4 Cd1 Cd1 127.90(6) 2_666 2_656 ? 
O3 Cd1 Cd1 103.08(6) . 2_656 ? 
O6 Cd1 Cd1 130.08(6) . 2_656 ? 
O6 Cd1 Cd1 45.40(6) 2_756 2_756 ? 
O1 Cd1 Cd1 153.71(6) . 2_756 ? 
O1 Cd1 Cd1 97.13(6) 2_656 2_756 ? 
O4 Cd1 Cd1 91.36(6) 2_666 2_756 ? 
O3 Cd1 Cd1 101.20(6) . 2_756 ? 
O6 Cd1 Cd1 42.46(6) . 2_756 ? 
Cd1 Cd1 Cd1 134.140(15) 2_656 2_756 ? 
O6 Cd1 Cd3 45.13(6) 2_756 2_666 ? 
O1 Cd1 Cd3 78.67(6) . 2_666 ? 
O1 Cd1 Cd3 133.18(6) 2_656 2_666 ? 
O4 Cd1 Cd3 44.80(6) 2_666 2_666 ? 
O3 Cd1 Cd3 131.96(6) . 2_666 ? 
O6 Cd1 Cd3 115.26(6) . 2_666 ? 
Cd1 Cd1 Cd3 109.791(12) 2_656 2_666 ? 
Cd1 Cd1 Cd3 80.067(10) 2_756 2_666 ? 
O5 Cd2 O3 89.41(9) 1_464 2_666 ? 
O5 Cd2 O3 152.89(9) 1_464 1_564 ? 
O3 Cd2 O3 78.76(9) 2_666 1_564 ? 
O5 Cd2 O2 94.80(9) 1_464 2_665 ? 
O3 Cd2 O2 161.09(9) 2_666 2_665 ? 
O3 Cd2 O2 89.43(9) 1_564 2_665 ? 
O5 Cd2 O2 111.52(8) 1_464 . ? 
O3 Cd2 O2 110.64(9) 2_666 . ? 
O3 Cd2 O2 95.51(8) 1_564 . ? 
O2 Cd2 O2 84.94(9) 2_665 . ? 
O5 Cd2 Cd2 107.78(7) 1_464 2_665 ? 
O3 Cd2 Cd2 151.66(6) 2_666 2_665 ? 
O3 Cd2 Cd2 93.34(6) 1_564 2_665 ? 
O2 Cd2 Cd2 42.48(6) 2_665 2_665 ? 
O2 Cd2 Cd2 42.47(6) . 2_665 ? 
O5 Cd3 O4 82.94(9) 2_657 2_566 ? 
O5 Cd3 O4 162.10(9) 2_657 . ? 
O4 Cd3 O4 80.24(9) 2_566 . ? 
O5 Cd3 O6 107.94(9) 2_657 1_465 ? 
O4 Cd3 O6 90.70(8) 2_566 1_465 ? 
O4 Cd3 O6 78.47(8) . 1_465 ? 
O5 Cd3 O2 99.61(9) 2_657 2_666 ? 
O4 Cd3 O2 173.31(8) 2_566 2_666 ? 
O4 Cd3 O2 97.78(8) . 2_666 ? 
O6 Cd3 O2 82.64(8) 1_465 2_666 ? 
O5 Cd3 O1 118.47(9) 2_657 . ? 
O4 Cd3 O1 100.74(8) 2_566 . ? 
O4 Cd3 O1 59.43(8) . . ? 
O6 Cd3 O1 133.12(8) 1_465 . ? 
O2 Cd3 O1 83.54(8) 2_666 . ? 
O5 Cd3 Cd1 148.63(7) 2_657 2_666 ? 
O4 Cd3 Cd1 103.39(6) 2_566 2_666 ? 
O4 Cd3 Cd1 43.77(6) . 2_666 ? 
O6 Cd3 Cd1 42.29(6) 1_465 2_666 ? 
O2 Cd3 Cd1 71.23(6) 2_666 2_666 ? 
O1 Cd3 Cd1 90.89(5) . 2_666 ? 
O2 B1 O4 119.8(3) . . ? 
O2 B1 O1 123.4(3) . . ? 
O4 B1 O1 116.7(3) . . ? 
O5 B2 O6 120.9(3) . . ? 
O5 B2 O3 122.7(3) . . ? 
O6 B2 O3 116.4(3) . . ? 
B1 O1 Cd1 118.7(2) . . ? 
B1 O1 Cd1 114.0(2) . 2_656 ? 
Cd1 O1 Cd1 93.62(9) . 2_656 ? 
B1 O1 Cd3 89.04(19) . . ? 
Cd1 O1 Cd3 127.25(11) . . ? 
Cd1 O1 Cd3 116.10(9) 2_656 . ? 
B1 O2 Cd2 124.4(2) . 2_665 ? 
B1 O2 Cd2 104.3(2) . . ? 
Cd2 O2 Cd2 95.06(9) 2_665 . ? 
B1 O2 Cd3 108.8(2) . 2_666 ? 
Cd2 O2 Cd3 109.99(9) 2_665 2_666 ? 
Cd2 O2 Cd3 113.50(10) . 2_666 ? 
B2 O3 Cd2 114.3(2) . 2_666 ? 
B2 O3 Cd2 129.2(2) . 1_546 ? 
Cd2 O3 Cd2 101.24(9) 2_666 1_546 ? 
B2 O3 Cd1 91.83(19) . . ? 
Cd2 O3 Cd1 103.65(9) 2_666 . ? 
Cd2 O3 Cd1 114.37(10) 1_546 . ? 
B1 O4 Cd1 120.5(2) . 2_666 ? 
B1 O4 Cd3 117.3(2) . 2_566 ? 
Cd1 O4 Cd3 120.48(10) 2_666 2_566 ? 
B1 O4 Cd3 92.2(2) . . ? 
Cd1 O4 Cd3 91.43(9) 2_666 . ? 
Cd3 O4 Cd3 99.76(9) 2_566 . ? 
B2 O5 Cd3 128.0(2) . 2_657 ? 
B2 O5 Cd2 117.0(2) . 1_646 ? 
Cd3 O5 Cd2 114.70(10) 2_657 1_646 ? 
B2 O6 Cd1 156.3(2) . 2_756 ? 
B2 O6 Cd3 103.9(2) . 1_645 ? 
Cd1 O6 Cd3 92.58(8) 2_756 1_645 ? 
B2 O6 Cd1 90.3(2) . . ? 
Cd1 O6 Cd1 92.14(9) 2_756 . ? 
Cd3 O6 Cd1 129.57(11) 1_645 . ? 
 
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 B1 O1 Cd1 28.1(4) . . . . ? 
O4 B1 O1 Cd1 -148.4(2) . . . . ? 
O2 B1 O1 Cd1 -80.7(4) . . . 2_656 ? 
O4 B1 O1 Cd1 102.9(3) . . . 2_656 ? 
O2 B1 O1 Cd3 161.0(3) . . . . ? 
O4 B1 O1 Cd3 -15.4(3) . . . . ? 
O6 Cd1 O1 B1 -19.0(3) 2_756 . . . ? 
O1 Cd1 O1 B1 -119.9(3) 2_656 . . . ? 
O4 Cd1 O1 B1 60.5(2) 2_666 . . . ? 
O3 Cd1 O1 B1 146.2(2) . . . . ? 
O6 Cd1 O1 B1 165.7(3) . . . . ? 
Cd1 Cd1 O1 B1 -119.9(3) 2_656 . . . ? 
Cd1 Cd1 O1 B1 -21.1(3) 2_756 . . . ? 
Cd3 Cd1 O1 B1 15.5(2) 2_666 . . . ? 
O6 Cd1 O1 Cd1 100.92(9) 2_756 . . 2_656 ? 
O1 Cd1 O1 Cd1 0.0 2_656 . . 2_656 ? 
O4 Cd1 O1 Cd1 -179.63(9) 2_666 . . 2_656 ? 
O3 Cd1 O1 Cd1 -93.88(9) . . . 2_656 ? 
O6 Cd1 O1 Cd1 -74.4(3) . . . 2_656 ? 
Cd1 Cd1 O1 Cd1 98.80(13) 2_756 . . 2_656 ? 
Cd3 Cd1 O1 Cd1 135.39(7) 2_666 . . 2_656 ? 
O6 Cd1 O1 Cd3 -132.09(12) 2_756 . . . ? 
O1 Cd1 O1 Cd3 127.00(15) 2_656 . . . ? 
O4 Cd1 O1 Cd3 -52.63(12) 2_666 . . . ? 
O3 Cd1 O1 Cd3 33.12(14) . . . . ? 
O6 Cd1 O1 Cd3 52.6(4) . . . . ? 
Cd1 Cd1 O1 Cd3 127.00(15) 2_656 . . . ? 
Cd1 Cd1 O1 Cd3 -134.20(10) 2_756 . . . ? 
Cd3 Cd1 O1 Cd3 -97.61(11) 2_666 . . . ? 
O5 Cd3 O1 B1 168.94(18) 2_657 . . . ? 
O4 Cd3 O1 B1 81.20(19) 2_566 . . . ? 
O4 Cd3 O1 B1 9.40(18) . . . . ? 
O6 Cd3 O1 B1 -20.0(2) 1_465 . . . ? 
O2 Cd3 O1 B1 -93.60(19) 2_666 . . . ? 
Cd1 Cd3 O1 B1 -22.61(18) 2_666 . . . ? 
O5 Cd3 O1 Cd1 -64.86(15) 2_657 . . . ? 
O4 Cd3 O1 Cd1 -152.60(12) 2_566 . . . ? 
O4 Cd3 O1 Cd1 135.60(15) . . . . ? 
O6 Cd3 O1 Cd1 106.18(14) 1_465 . . . ? 
O2 Cd3 O1 Cd1 32.60(12) 2_666 . . . ? 
Cd1 Cd3 O1 Cd1 103.60(11) 2_666 . . . ? 
O5 Cd3 O1 Cd1 52.58(14) 2_657 . . 2_656 ? 
O4 Cd3 O1 Cd1 -35.16(12) 2_566 . . 2_656 ? 
O4 Cd3 O1 Cd1 -106.96(13) . . . 2_656 ? 
O6 Cd3 O1 Cd1 -136.38(10) 1_465 . . 2_656 ? 
O2 Cd3 O1 Cd1 150.03(11) 2_666 . . 2_656 ? 
Cd1 Cd3 O1 Cd1 -138.97(9) 2_666 . . 2_656 ? 
O4 B1 O2 Cd2 -123.8(3) . . . 2_665 ? 
O1 B1 O2 Cd2 59.9(4) . . . 2_665 ? 
O4 B1 O2 Cd2 -17.3(4) . . . . ? 
O1 B1 O2 Cd2 166.4(3) . . . . ? 
O4 B1 O2 Cd3 104.1(3) . . . 2_666 ? 
O1 B1 O2 Cd3 -72.2(3) . . . 2_666 ? 
O5 Cd2 O2 B1 -34.2(2) 1_464 . . . ? 
O3 Cd2 O2 B1 63.6(2) 2_666 . . . ? 
O3 Cd2 O2 B1 143.6(2) 1_564 . . . ? 
O2 Cd2 O2 B1 -127.4(2) 2_665 . . . ? 
Cd2 Cd2 O2 B1 -127.4(2) 2_665 . . . ? 
O5 Cd2 O2 Cd2 93.17(10) 1_464 . . 2_665 ? 
O3 Cd2 O2 Cd2 -168.97(8) 2_666 . . 2_665 ? 
O3 Cd2 O2 Cd2 -88.93(9) 1_564 . . 2_665 ? 
O2 Cd2 O2 Cd2 0.0 2_665 . . 2_665 ? 
O5 Cd2 O2 Cd3 -152.45(10) 1_464 . . 2_666 ? 
O3 Cd2 O2 Cd3 -54.60(11) 2_666 . . 2_666 ? 
O3 Cd2 O2 Cd3 25.44(11) 1_564 . . 2_666 ? 
O2 Cd2 O2 Cd3 114.38(12) 2_665 . . 2_666 ? 
Cd2 Cd2 O2 Cd3 114.38(12) 2_665 . . 2_666 ? 
O5 B2 O3 Cd2 65.2(4) . . . 2_666 ? 
O6 B2 O3 Cd2 -116.1(3) . . . 2_666 ? 
O5 B2 O3 Cd2 -65.0(4) . . . 1_546 ? 
O6 B2 O3 Cd2 113.7(3) . . . 1_546 ? 
O5 B2 O3 Cd1 171.1(3) . . . . ? 
O6 B2 O3 Cd1 -10.3(3) . . . . ? 
O6 Cd1 O3 B2 -24.4(3) 2_756 . . . ? 
O1 Cd1 O3 B2 -179.99(18) . . . . ? 
O1 Cd1 O3 B2 92.55(19) 2_656 . . . ? 
O4 Cd1 O3 B2 -96.54(19) 2_666 . . . ? 
O6 Cd1 O3 B2 6.18(18) . . . . ? 
Cd1 Cd1 O3 B2 135.11(17) 2_656 . . . ? 
Cd1 Cd1 O3 B2 -5.68(18) 2_756 . . . ? 
Cd3 Cd1 O3 B2 -92.33(18) 2_666 . . . ? 
O6 Cd1 O3 Cd2 91.17(15) 2_756 . . 2_666 ? 
O1 Cd1 O3 Cd2 -64.42(10) . . . 2_666 ? 
O1 Cd1 O3 Cd2 -151.87(9) 2_656 . . 2_666 ? 
O4 Cd1 O3 Cd2 19.04(10) 2_666 . . 2_666 ? 
O6 Cd1 O3 Cd2 121.75(12) . . . 2_666 ? 
Cd1 Cd1 O3 Cd2 -109.31(7) 2_656 . . 2_666 ? 
Cd1 Cd1 O3 Cd2 109.90(7) 2_756 . . 2_666 ? 
Cd3 Cd1 O3 Cd2 23.25(12) 2_666 . . 2_666 ? 
O6 Cd1 O3 Cd2 -159.54(11) 2_756 . . 1_546 ? 
O1 Cd1 O3 Cd2 44.87(12) . . . 1_546 ? 
O1 Cd1 O3 Cd2 -42.59(11) 2_656 . . 1_546 ? 
O4 Cd1 O3 Cd2 128.32(11) 2_666 . . 1_546 ? 
O6 Cd1 O3 Cd2 -128.96(14) . . . 1_546 ? 
Cd1 Cd1 O3 Cd2 -0.03(11) 2_656 . . 1_546 ? 
Cd1 Cd1 O3 Cd2 -140.82(8) 2_756 . . 1_546 ? 
Cd3 Cd1 O3 Cd2 132.53(7) 2_666 . . 1_546 ? 
O2 B1 O4 Cd1 -67.7(4) . . . 2_666 ? 
O1 B1 O4 Cd1 108.9(3) . . . 2_666 ? 
O2 B1 O4 Cd3 97.2(3) . . . 2_566 ? 
O1 B1 O4 Cd3 -86.2(3) . . . 2_566 ? 
O2 B1 O4 Cd3 -160.6(3) . . . . ? 
O1 B1 O4 Cd3 16.0(3) . . . . ? 
O5 Cd3 O4 B1 -97.9(3) 2_657 . . . ? 
O4 Cd3 O4 B1 -118.2(2) 2_566 . . . ? 
O6 Cd3 O4 B1 149.1(2) 1_465 . . . ? 
O2 Cd3 O4 B1 68.31(19) 2_666 . . . ? 
O1 Cd3 O4 B1 -9.42(18) . . . . ? 
Cd1 Cd3 O4 B1 120.6(2) 2_666 . . . ? 
O5 Cd3 O4 Cd1 141.6(3) 2_657 . . 2_666 ? 
O4 Cd3 O4 Cd1 121.27(11) 2_566 . . 2_666 ? 
O6 Cd3 O4 Cd1 28.54(8) 1_465 . . 2_666 ? 
O2 Cd3 O4 Cd1 -52.26(9) 2_666 . . 2_666 ? 
O1 Cd3 O4 Cd1 -129.99(11) . . . 2_666 ? 
O5 Cd3 O4 Cd3 20.3(3) 2_657 . . 2_566 ? 
O4 Cd3 O4 Cd3 0.0 2_566 . . 2_566 ? 
O6 Cd3 O4 Cd3 -92.73(10) 1_465 . . 2_566 ? 
O2 Cd3 O4 Cd3 -173.53(8) 2_666 . . 2_566 ? 
O1 Cd3 O4 Cd3 108.74(11) . . . 2_566 ? 
Cd1 Cd3 O4 Cd3 -121.27(11) 2_666 . . 2_566 ? 
O6 B2 O5 Cd3 -141.6(3) . . . 2_657 ? 
O3 B2 O5 Cd3 37.0(4) . . . 2_657 ? 
O6 B2 O5 Cd2 31.5(4) . . . 1_646 ? 
O3 B2 O5 Cd2 -149.8(2) . . . 1_646 ? 
O5 B2 O6 Cd1 -75.1(7) . . . 2_756 ? 
O3 B2 O6 Cd1 106.1(6) . . . 2_756 ? 
O5 B2 O6 Cd3 57.7(3) . . . 1_645 ? 
O3 B2 O6 Cd3 -121.0(3) . . . 1_645 ? 
O5 B2 O6 Cd1 -171.2(3) . . . . ? 
O3 B2 O6 Cd1 10.1(3) . . . . ? 
O6 Cd1 O6 B2 156.4(2) 2_756 . . . ? 
O1 Cd1 O6 B2 -28.0(4) . . . . ? 
O1 Cd1 O6 B2 -102.02(19) 2_656 . . . ? 
O4 Cd1 O6 B2 75.10(19) 2_666 . . . ? 
O3 Cd1 O6 B2 -6.18(18) . . . . ? 
Cd1 Cd1 O6 B2 -88.17(19) 2_656 . . . ? 
Cd1 Cd1 O6 B2 156.4(2) 2_756 . . . ? 
Cd3 Cd1 O6 B2 119.41(18) 2_666 . . . ? 
O6 Cd1 O6 Cd1 0.0 2_756 . . 2_756 ? 
O1 Cd1 O6 Cd1 175.5(3) . . . 2_756 ? 
O1 Cd1 O6 Cd1 101.53(9) 2_656 . . 2_756 ? 
O4 Cd1 O6 Cd1 -81.35(9) 2_666 . . 2_756 ? 
O3 Cd1 O6 Cd1 -162.63(12) . . . 2_756 ? 
Cd1 Cd1 O6 Cd1 115.38(7) 2_656 . . 2_756 ? 
Cd3 Cd1 O6 Cd1 -37.04(9) 2_666 . . 2_756 ? 
O6 Cd1 O6 Cd3 -95.12(14) 2_756 . . 1_645 ? 
O1 Cd1 O6 Cd3 80.4(3) . . . 1_645 ? 
O1 Cd1 O6 Cd3 6.41(13) 2_656 . . 1_645 ? 
O4 Cd1 O6 Cd3 -176.48(13) 2_666 . . 1_645 ? 
O3 Cd1 O6 Cd3 102.25(15) . . . 1_645 ? 
Cd1 Cd1 O6 Cd3 20.26(17) 2_656 . . 1_645 ? 
Cd1 Cd1 O6 Cd3 -95.12(14) 2_756 . . 1_645 ? 
Cd3 Cd1 O6 Cd3 -132.16(11) 2_666 . . 1_645 ? 
 
_diffrn_measured_fraction_theta_max    0.981 
_diffrn_reflns_theta_full              27.59 
_diffrn_measured_fraction_theta_full   0.981 
_refine_diff_density_max    0.955 
_refine_diff_density_min   -0.674 
_refine_diff_density_rms    0.216 
