data_compound7 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H23 B10 Cl Pd S2' _chemical_formula_weight 529.41 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 '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' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pd' 'Pd' -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pbca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 10.4063(4) _cell_length_b 15.4367(5) _cell_length_c 27.9230(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4485.5(3) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9592 _cell_measurement_theta_min 2.44 _cell_measurement_theta_max 30.56 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.568 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2112 _exptl_absorpt_coefficient_mu 1.135 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.6940 _exptl_absorpt_correction_T_max 0.8064 _exptl_absorpt_process_details 'face-indexed' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 107050 _diffrn_reflns_av_R_equivalents 0.1009 _diffrn_reflns_av_sigmaI/netI 0.0313 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_theta_min 1.46 _diffrn_reflns_theta_max 30.63 _reflns_number_total 6881 _reflns_number_gt 6046 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 V2.1-4 (Bruker, 2007)' _computing_cell_refinement 'SAINT V7.23A (Bruker, 2005)' _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 F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ 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/[\s^2^(Fo^2^)+(0.0214P)^2^+22.7802P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6881 _refine_ls_number_parameters 271 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0578 _refine_ls_R_factor_gt 0.0495 _refine_ls_wR_factor_ref 0.1166 _refine_ls_wR_factor_gt 0.1073 _refine_ls_goodness_of_fit_ref 1.239 _refine_ls_restrained_S_all 1.239 _refine_ls_shift/su_max 0.003 _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 Pd1 Pd 0.53719(2) 0.202394(18) 0.645826(9) 0.01392(7) Uani 1 1 d . . . Cl1 Cl 0.75270(9) 0.18889(6) 0.67726(3) 0.02013(17) Uani 1 1 d . . . S1 S 0.43424(9) 0.24492(6) 0.71569(3) 0.01637(16) Uani 1 1 d . . . S2 S 0.57711(10) 0.14946(6) 0.56984(3) 0.01862(17) Uani 1 1 d . . . C1 C 0.2322(4) 0.2347(3) 0.65036(13) 0.0191(7) Uani 1 1 d . . . C7 C 0.3148(4) 0.1700(2) 0.56817(13) 0.0199(7) Uani 1 1 d . . . C8 C 0.2595(4) 0.2375(3) 0.70378(13) 0.0222(7) Uani 1 1 d . . . H8A H 0.2247 0.1846 0.7191 0.027 Uiso 1 1 calc R . . H8B H 0.2156 0.2882 0.7181 0.027 Uiso 1 1 calc R . . C9 C 0.4616(4) 0.3584(3) 0.72485(13) 0.0210(7) Uani 1 1 d . . . C10 C 0.3945(5) 0.4007(3) 0.76055(15) 0.0323(10) Uani 1 1 d . . . H10 H 0.3351 0.3704 0.7802 0.039 Uiso 1 1 calc R . . C11 C 0.4161(6) 0.4883(3) 0.76692(19) 0.0425(13) Uani 1 1 d . . . H11 H 0.3717 0.5187 0.7914 0.051 Uiso 1 1 calc R . . C12 C 0.5018(6) 0.5319(3) 0.73782(18) 0.0417(12) Uani 1 1 d . . . H12 H 0.5143 0.5923 0.7421 0.050 Uiso 1 1 calc R . . C13 C 0.5694(5) 0.4889(3) 0.70261(18) 0.0355(10) Uani 1 1 d . . . H13 H 0.6297 0.5192 0.6833 0.043 Uiso 1 1 calc R . . C14 C 0.5485(4) 0.4005(3) 0.69557(15) 0.0245(8) Uani 1 1 d . . . H14 H 0.5931 0.3699 0.6712 0.029 Uiso 1 1 calc R . . C15 C 0.4192(4) 0.1146(3) 0.54577(14) 0.0233(8) Uani 1 1 d . . . H15A H 0.4180 0.1215 0.5105 0.028 Uiso 1 1 calc R . . H15B H 0.4042 0.0528 0.5534 0.028 Uiso 1 1 calc R . . C16 C 0.6647(4) 0.0504(2) 0.57358(12) 0.0172(7) Uani 1 1 d . . . C17 C 0.6200(4) -0.0206(2) 0.59898(14) 0.0219(7) Uani 1 1 d . . . H17 H 0.5386 -0.0188 0.6144 0.026 Uiso 1 1 calc R . . C18 C 0.6958(4) -0.0946(3) 0.60164(14) 0.0230(8) Uani 1 1 d . . . H18 H 0.6653 -0.1441 0.6184 0.028 Uiso 1 1 calc R . . C19 C 0.8158(4) -0.0966(3) 0.58001(14) 0.0232(8) Uani 1 1 d . . . H19 H 0.8678 -0.1470 0.5825 0.028 Uiso 1 1 calc R . . C20 C 0.8595(4) -0.0257(3) 0.55499(15) 0.0269(8) Uani 1 1 d . . . H20 H 0.9415 -0.0274 0.5400 0.032 Uiso 1 1 calc R . . C21 C 0.7841(4) 0.0486(3) 0.55149(15) 0.0241(8) Uani 1 1 d . . . H21 H 0.8141 0.0975 0.5342 0.029 Uiso 1 1 calc R . . B2 B 0.3672(4) 0.2270(3) 0.61678(14) 0.0169(7) Uani 1 1 d . . . B3 B 0.2605(4) 0.1380(3) 0.62287(16) 0.0213(8) Uani 1 1 d . . . H3 H 0.2904 0.0771 0.6416 0.026 Uiso 1 1 calc R . . B4 B 0.1015(5) 0.1782(3) 0.62783(18) 0.0266(9) Uani 1 1 d . . . H4 H 0.0265 0.1451 0.6500 0.032 Uiso 1 1 calc R . . B5 B 0.1111(5) 0.2930(3) 0.62414(17) 0.0263(9) Uani 1 1 d . . . H5 H 0.0417 0.3349 0.6442 0.032 Uiso 1 1 calc R . . B6 B 0.2748(4) 0.3237(3) 0.61703(15) 0.0202(8) Uani 1 1 d . . . H6 H 0.3128 0.3859 0.6321 0.024 Uiso 1 1 calc R . . B8 B 0.1580(5) 0.1350(3) 0.57233(18) 0.0271(9) Uani 1 1 d . . . H8 H 0.1210 0.0726 0.5572 0.032 Uiso 1 1 calc R . . B9 B 0.0646(5) 0.2315(3) 0.57270(18) 0.0287(10) Uani 1 1 d . . . H9 H -0.0355 0.2332 0.5580 0.034 Uiso 1 1 calc R . . B10 B 0.1714(5) 0.3211(3) 0.56656(16) 0.0238(9) Uani 1 1 d . . . H10A H 0.1411 0.3819 0.5478 0.029 Uiso 1 1 calc R . . B11 B 0.3309(4) 0.2805(3) 0.56220(15) 0.0201(8) Uani 1 1 d . . . H11A H 0.4070 0.3133 0.5404 0.024 Uiso 1 1 calc R . . B12 B 0.2013(5) 0.2235(3) 0.53496(17) 0.0254(9) Uani 1 1 d . . . H12A H 0.1925 0.2191 0.4951 0.030 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pd1 0.01343(12) 0.01276(11) 0.01555(12) -0.00054(9) -0.00006(9) 0.00050(9) Cl1 0.0150(4) 0.0234(4) 0.0220(4) -0.0017(3) -0.0030(3) 0.0029(3) S1 0.0161(4) 0.0177(4) 0.0153(4) 0.0009(3) -0.0002(3) 0.0010(3) S2 0.0233(4) 0.0148(4) 0.0178(4) -0.0004(3) 0.0027(3) 0.0018(3) C1 0.0155(17) 0.0219(17) 0.0199(16) -0.0002(13) 0.0002(13) 0.0009(13) C7 0.0219(18) 0.0199(16) 0.0180(15) -0.0016(13) -0.0041(14) 0.0004(14) C8 0.0147(16) 0.0303(19) 0.0216(16) 0.0027(15) 0.0025(14) 0.0010(14) C9 0.0222(19) 0.0226(17) 0.0182(16) -0.0037(13) -0.0054(14) 0.0019(14) C10 0.043(3) 0.029(2) 0.025(2) -0.0065(16) 0.0050(19) 0.0055(19) C11 0.062(4) 0.029(2) 0.037(2) -0.015(2) 0.004(2) 0.011(2) C12 0.066(4) 0.0177(19) 0.041(3) -0.0074(17) -0.009(3) -0.001(2) C13 0.046(3) 0.0196(19) 0.041(2) -0.0012(18) -0.002(2) -0.0090(19) C14 0.031(2) 0.0161(17) 0.0268(18) -0.0038(14) 0.0010(16) 0.0010(15) C15 0.029(2) 0.0200(17) 0.0210(17) -0.0058(14) -0.0069(15) 0.0058(15) C16 0.0209(17) 0.0140(15) 0.0165(15) -0.0028(12) 0.0011(13) 0.0009(13) C17 0.0207(18) 0.0193(17) 0.0257(18) 0.0023(14) 0.0030(15) 0.0003(14) C18 0.0218(19) 0.0205(17) 0.0268(18) 0.0034(14) -0.0030(15) -0.0018(14) C19 0.025(2) 0.0194(17) 0.0247(18) -0.0038(14) -0.0024(15) 0.0042(15) C20 0.0215(19) 0.029(2) 0.030(2) -0.0030(16) 0.0064(16) 0.0008(16) C21 0.026(2) 0.0208(18) 0.0259(18) 0.0031(14) 0.0072(15) -0.0001(15) B2 0.0180(19) 0.0159(16) 0.0168(17) 0.0002(13) -0.0029(14) 0.0020(14) B3 0.019(2) 0.0188(18) 0.026(2) 0.0020(16) -0.0027(16) -0.0041(15) B4 0.018(2) 0.031(2) 0.031(2) 0.0033(18) -0.0039(17) -0.0049(17) B5 0.020(2) 0.031(2) 0.028(2) -0.0010(19) -0.0056(17) 0.0060(18) B6 0.023(2) 0.0171(17) 0.0209(18) 0.0013(15) -0.0017(16) 0.0035(15) B8 0.023(2) 0.023(2) 0.035(2) 0.0007(18) -0.0105(19) -0.0035(17) B9 0.022(2) 0.034(2) 0.031(2) -0.0022(19) -0.0091(18) 0.0041(19) B10 0.027(2) 0.022(2) 0.0226(19) -0.0005(16) -0.0053(17) 0.0061(17) B11 0.025(2) 0.0143(18) 0.0214(18) 0.0019(14) -0.0031(16) 0.0020(15) B12 0.029(2) 0.023(2) 0.025(2) -0.0018(16) -0.0089(18) 0.0048(17) _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 Pd1 B2 1.983(4) . ? Pd1 S2 2.3114(9) . ? Pd1 S1 2.3204(9) . ? Pd1 Cl1 2.4173(9) . ? S1 C9 1.793(4) . ? S1 C8 1.852(4) . ? S2 C16 1.784(4) . ? S2 C15 1.855(4) . ? C1 C8 1.519(5) . ? C1 B2 1.693(6) . ? C1 B3 1.705(6) . ? C1 B5 1.712(6) . ? C1 B6 1.718(6) . ? C1 B4 1.734(6) . ? C7 C15 1.518(5) . ? C7 B3 1.702(6) . ? C7 B2 1.707(5) . ? C7 B12 1.714(6) . ? C7 B11 1.721(6) . ? C7 B8 1.723(6) . ? C9 C10 1.381(6) . ? C9 C14 1.382(6) . ? C10 C11 1.382(7) . ? C11 C12 1.381(8) . ? C12 C13 1.380(7) . ? C13 C14 1.396(6) . ? C16 C17 1.386(5) . ? C16 C21 1.387(5) . ? C17 C18 1.391(5) . ? C18 C19 1.387(6) . ? C19 C20 1.376(6) . ? C20 C21 1.393(6) . ? B2 B11 1.774(6) . ? B2 B3 1.775(6) . ? B2 B6 1.777(6) . ? B3 B8 1.769(6) . ? B3 B4 1.773(7) . ? B4 B5 1.777(7) . ? B4 B8 1.787(7) . ? B4 B9 1.787(7) . ? B5 B6 1.779(7) . ? B5 B10 1.780(7) . ? B5 B9 1.788(7) . ? B6 B11 1.770(6) . ? B6 B10 1.774(6) . ? B8 B12 1.777(7) . ? B8 B9 1.779(7) . ? B9 B12 1.775(7) . ? B9 B10 1.783(7) . ? B10 B12 1.774(6) . ? B10 B11 1.779(6) . ? B11 B12 1.781(7) . ? 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 B2 Pd1 S2 81.52(12) . . ? B2 Pd1 S1 82.99(12) . . ? S2 Pd1 S1 162.70(4) . . ? B2 Pd1 Cl1 173.11(12) . . ? S2 Pd1 Cl1 97.82(3) . . ? S1 Pd1 Cl1 98.48(3) . . ? C9 S1 C8 103.98(19) . . ? C9 S1 Pd1 108.85(13) . . ? C8 S1 Pd1 106.56(13) . . ? C16 S2 C15 103.03(18) . . ? C16 S2 Pd1 109.96(12) . . ? C15 S2 Pd1 106.01(13) . . ? C8 C1 B2 113.0(3) . . ? C8 C1 B3 115.8(3) . . ? B2 C1 B3 63.0(2) . . ? C8 C1 B5 122.8(3) . . ? B2 C1 B5 114.3(3) . . ? B3 C1 B5 113.2(3) . . ? C8 C1 B6 117.4(3) . . ? B2 C1 B6 62.8(2) . . ? B3 C1 B6 114.4(3) . . ? B5 C1 B6 62.5(3) . . ? C8 C1 B4 121.1(3) . . ? B2 C1 B4 114.5(3) . . ? B3 C1 B4 62.1(3) . . ? B5 C1 B4 62.1(3) . . ? B6 C1 B4 114.1(3) . . ? C15 C7 B3 116.4(3) . . ? C15 C7 B2 112.9(3) . . ? B3 C7 B2 62.8(2) . . ? C15 C7 B12 122.8(3) . . ? B3 C7 B12 113.4(3) . . ? B2 C7 B12 113.7(3) . . ? C15 C7 B11 116.6(3) . . ? B3 C7 B11 114.0(3) . . ? B2 C7 B11 62.3(2) . . ? B12 C7 B11 62.5(3) . . ? C15 C7 B8 122.0(3) . . ? B3 C7 B8 62.2(3) . . ? B2 C7 B8 114.3(3) . . ? B12 C7 B8 62.3(3) . . ? B11 C7 B8 114.2(3) . . ? C1 C8 S1 111.2(3) . . ? C10 C9 C14 122.4(4) . . ? C10 C9 S1 119.0(3) . . ? C14 C9 S1 118.6(3) . . ? C9 C10 C11 118.3(5) . . ? C12 C11 C10 120.4(5) . . ? C13 C12 C11 121.0(4) . . ? C12 C13 C14 119.4(5) . . ? C9 C14 C13 118.6(4) . . ? C7 C15 S2 108.8(3) . . ? C17 C16 C21 120.8(3) . . ? C17 C16 S2 122.4(3) . . ? C21 C16 S2 116.7(3) . . ? C16 C17 C18 119.1(4) . . ? C19 C18 C17 120.4(4) . . ? C20 C19 C18 120.1(4) . . ? C19 C20 C21 120.3(4) . . ? C16 C21 C20 119.3(4) . . ? C1 B2 C7 102.2(3) . . ? C1 B2 B11 105.4(3) . . ? C7 B2 B11 59.2(2) . . ? C1 B2 B3 58.8(2) . . ? C7 B2 B3 58.5(2) . . ? B11 B2 B3 108.0(3) . . ? C1 B2 B6 59.3(2) . . ? C7 B2 B6 105.3(3) . . ? B11 B2 B6 59.8(2) . . ? B3 B2 B6 108.2(3) . . ? C1 B2 Pd1 121.8(3) . . ? C7 B2 Pd1 120.8(3) . . ? B11 B2 Pd1 129.1(3) . . ? B3 B2 Pd1 111.8(2) . . ? B6 B2 Pd1 130.0(3) . . ? C7 B3 C1 101.9(3) . . ? C7 B3 B8 59.5(3) . . ? C1 B3 B8 106.2(3) . . ? C7 B3 B4 106.1(3) . . ? C1 B3 B4 59.8(3) . . ? B8 B3 B4 60.6(3) . . ? C7 B3 B2 58.7(2) . . ? C1 B3 B2 58.2(2) . . ? B8 B3 B2 108.7(3) . . ? B4 B3 B2 108.7(3) . . ? C1 B4 B3 58.1(2) . . ? C1 B4 B5 58.4(3) . . ? B3 B4 B5 107.0(3) . . ? C1 B4 B8 104.1(3) . . ? B3 B4 B8 59.6(3) . . ? B5 B4 B8 107.7(3) . . ? C1 B4 B9 104.4(3) . . ? B3 B4 B9 107.1(3) . . ? B5 B4 B9 60.2(3) . . ? B8 B4 B9 59.7(3) . . ? C1 B5 B4 59.6(3) . . ? C1 B5 B6 58.9(2) . . ? B4 B5 B6 109.1(3) . . ? C1 B5 B10 104.8(3) . . ? B4 B5 B10 108.4(3) . . ? B6 B5 B10 59.8(3) . . ? C1 B5 B9 105.3(3) . . ? B4 B5 B9 60.2(3) . . ? B6 B5 B9 108.1(3) . . ? B10 B5 B9 60.0(3) . . ? C1 B6 B11 104.6(3) . . ? C1 B6 B10 104.8(3) . . ? B11 B6 B10 60.3(2) . . ? C1 B6 B2 57.9(2) . . ? B11 B6 B2 60.0(2) . . ? B10 B6 B2 107.8(3) . . ? C1 B6 B5 58.6(2) . . ? B11 B6 B5 108.1(3) . . ? B10 B6 B5 60.1(3) . . ? B2 B6 B5 107.1(3) . . ? C7 B8 B3 58.3(2) . . ? C7 B8 B12 58.6(3) . . ? B3 B8 B12 107.2(3) . . ? C7 B8 B9 104.8(3) . . ? B3 B8 B9 107.6(3) . . ? B12 B8 B9 59.9(3) . . ? C7 B8 B4 104.7(3) . . ? B3 B8 B4 59.8(3) . . ? B12 B8 B4 107.8(3) . . ? B9 B8 B4 60.1(3) . . ? B12 B9 B8 60.0(3) . . ? B12 B9 B10 59.8(3) . . ? B8 B9 B10 108.0(3) . . ? B12 B9 B4 107.9(3) . . ? B8 B9 B4 60.1(3) . . ? B10 B9 B4 107.8(3) . . ? B12 B9 B5 107.3(3) . . ? B8 B9 B5 107.5(3) . . ? B10 B9 B5 59.8(3) . . ? B4 B9 B5 59.6(3) . . ? B6 B10 B12 107.9(3) . . ? B6 B10 B11 59.7(2) . . ? B12 B10 B11 60.2(3) . . ? B6 B10 B5 60.1(3) . . ? B12 B10 B5 107.7(3) . . ? B11 B10 B5 107.7(3) . . ? B6 B10 B9 108.6(3) . . ? B12 B10 B9 59.9(3) . . ? B11 B10 B9 108.3(3) . . ? B5 B10 B9 60.2(3) . . ? C7 B11 B6 105.0(3) . . ? C7 B11 B2 58.4(2) . . ? B6 B11 B2 60.2(2) . . ? C7 B11 B10 104.6(3) . . ? B6 B11 B10 60.0(3) . . ? B2 B11 B10 107.7(3) . . ? C7 B11 B12 58.6(2) . . ? B6 B11 B12 107.8(3) . . ? B2 B11 B12 107.4(3) . . ? B10 B11 B12 59.8(3) . . ? C7 B12 B10 105.1(3) . . ? C7 B12 B9 105.3(3) . . ? B10 B12 B9 60.3(3) . . ? C7 B12 B8 59.1(3) . . ? B10 B12 B8 108.5(3) . . ? B9 B12 B8 60.1(3) . . ? C7 B12 B11 59.0(2) . . ? B10 B12 B11 60.1(3) . . ? B9 B12 B11 108.6(3) . . ? B8 B12 B11 108.7(3) . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 30.63 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.167 _refine_diff_density_min -3.066 _refine_diff_density_rms 0.137 #===end data_compound5 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H23 B10 Cl Pd Se2' _chemical_formula_weight 623.21 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 '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' 'Se' 'Se' -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pd' 'Pd' -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.4086(3) _cell_length_b 11.5587(2) _cell_length_c 16.2997(3) _cell_angle_alpha 90.00 _cell_angle_beta 109.1730(10) _cell_angle_gamma 90.00 _cell_volume 2208.15(8) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9992 _cell_measurement_theta_min 3.18 _cell_measurement_theta_max 32.29 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.384 _exptl_crystal_size_mid 0.196 _exptl_crystal_size_min 0.099 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.875 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1200 _exptl_absorpt_coefficient_mu 4.261 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.2586 _exptl_absorpt_correction_T_max 0.6979 _exptl_absorpt_process_details 'face-indexed' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 36595 _diffrn_reflns_av_R_equivalents 0.0383 _diffrn_reflns_av_sigmaI/netI 0.0313 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.18 _diffrn_reflns_theta_max 29.99 _reflns_number_total 6426 _reflns_number_gt 5350 _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 F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ 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/[\s^2^(Fo^2^)+(0.0310P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6426 _refine_ls_number_parameters 271 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0362 _refine_ls_R_factor_gt 0.0253 _refine_ls_wR_factor_ref 0.0642 _refine_ls_wR_factor_gt 0.0606 _refine_ls_goodness_of_fit_ref 1.143 _refine_ls_restrained_S_all 1.143 _refine_ls_shift/su_max 0.004 _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 Pd1 Pd 0.630975(13) 0.352626(13) 0.995635(10) 0.01411(5) Uani 1 1 d . . . Se1 Se 0.424174(19) 0.349850(17) 0.948627(14) 0.01630(6) Uani 1 1 d . . . Se2 Se 0.826384(18) 0.394693(18) 1.003670(13) 0.01626(6) Uani 1 1 d . . . Cl1 Cl 0.65643(5) 0.32934(4) 1.14947(3) 0.02006(11) Uani 1 1 d . . . C1 C 0.37807(19) 0.37333(19) 0.82176(14) 0.0192(4) Uani 1 1 d . . . H1A H 0.3213 0.3138 0.7921 0.023 Uiso 1 1 calc R . . H1B H 0.3416 0.4501 0.8069 0.023 Uiso 1 1 calc R . . C2 C 0.47932(19) 0.36601(17) 0.78961(14) 0.0181(4) Uani 1 1 d . . . C3 C 0.6985(2) 0.41058(19) 0.82346(14) 0.0221(5) Uani 1 1 d . . . C4 C 0.8025(2) 0.4634(2) 0.88821(14) 0.0302(6) Uani 1 1 d . . . H4A H 0.7921 0.5481 0.8908 0.036 Uiso 1 1 calc R . . H4B H 0.8701 0.4490 0.8702 0.036 Uiso 1 1 calc R . . C5 C 0.38166(17) 0.19149(18) 0.96074(14) 0.0172(4) Uani 1 1 d . . . C6 C 0.34300(19) 0.1121(2) 0.89360(15) 0.0228(5) Uani 1 1 d . . . H6 H 0.3325 0.1343 0.8354 0.027 Uiso 1 1 calc R . . C7 C 0.3199(2) -0.0001(2) 0.91276(15) 0.0258(5) Uani 1 1 d . . . H7 H 0.2955 -0.0556 0.8674 0.031 Uiso 1 1 calc R . . C8 C 0.3318(2) -0.0322(2) 0.99688(15) 0.0279(5) Uani 1 1 d . . . H8 H 0.3157 -0.1094 1.0092 0.034 Uiso 1 1 calc R . . C9 C 0.3672(2) 0.0484(2) 1.06314(15) 0.0295(5) Uani 1 1 d . . . H9 H 0.3741 0.0268 1.1209 0.035 Uiso 1 1 calc R . . C10 C 0.3925(2) 0.16018(19) 1.04564(15) 0.0239(5) Uani 1 1 d . . . H10 H 0.4171 0.2154 1.0912 0.029 Uiso 1 1 calc R . . C11 C 0.87286(17) 0.53193(17) 1.07441(13) 0.0162(4) Uani 1 1 d . . . C12 C 0.88245(19) 0.52018(19) 1.16122(14) 0.0220(5) Uani 1 1 d . . . H12 H 0.8633 0.4491 1.1823 0.026 Uiso 1 1 calc R . . C13 C 0.91991(19) 0.6125(2) 1.21659(15) 0.0227(5) Uani 1 1 d . . . H13 H 0.9275 0.6044 1.2762 0.027 Uiso 1 1 calc R . . C14 C 0.9465(2) 0.7164(2) 1.18679(16) 0.0279(5) Uani 1 1 d . . . H14 H 0.9701 0.7803 1.2252 0.033 Uiso 1 1 calc R . . C15 C 0.9386(2) 0.7270(2) 1.10078(17) 0.0376(7) Uani 1 1 d . . . H15 H 0.9584 0.7981 1.0802 0.045 Uiso 1 1 calc R . . C16 C 0.9018(2) 0.6347(2) 1.04391(16) 0.0307(6) Uani 1 1 d . . . H16 H 0.8967 0.6421 0.9847 0.037 Uiso 1 1 calc R . . B1 B 0.6079(2) 0.34503(19) 0.86954(16) 0.0159(5) Uani 1 1 d . . . B2 B 0.5430(2) 0.2337(2) 0.79436(16) 0.0180(5) Uani 1 1 d . . . H2B H 0.5126 0.1520 0.8165 0.022 Uiso 1 1 calc R . . B3 B 0.4667(2) 0.2997(2) 0.69303(16) 0.0220(5) Uani 1 1 d . . . H3B H 0.3855 0.2617 0.6485 0.026 Uiso 1 1 calc R . . B4 B 0.4853(2) 0.4517(2) 0.70457(16) 0.0233(6) Uani 1 1 d . . . H4 H 0.4171 0.5139 0.6682 0.028 Uiso 1 1 calc R . . B5 B 0.5726(2) 0.4788(2) 0.81212(16) 0.0220(5) Uani 1 1 d . . . H5B H 0.5631 0.5598 0.8467 0.026 Uiso 1 1 calc R . . B6 B 0.6882(2) 0.2640(2) 0.81704(16) 0.0227(5) Uani 1 1 d . . . H6B H 0.7566 0.2030 0.8549 0.027 Uiso 1 1 calc R . . B7 B 0.6011(2) 0.2347(2) 0.70848(17) 0.0254(6) Uani 1 1 d . . . H7B H 0.6103 0.1534 0.6739 0.030 Uiso 1 1 calc R . . B8 B 0.5658(2) 0.3697(3) 0.65223(17) 0.0273(6) Uani 1 1 d . . . H8B H 0.5516 0.3776 0.5810 0.033 Uiso 1 1 calc R . . B9 B 0.6327(2) 0.4813(3) 0.72745(16) 0.0287(6) Uani 1 1 d . . . H9B H 0.6642 0.5633 0.7066 0.034 Uiso 1 1 calc R . . B10 B 0.7038(3) 0.3474(3) 0.72988(17) 0.0293(7) Uani 1 1 d . . . H20B H 0.7821 0.3413 0.7104 0.035 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pd1 0.01869(9) 0.01218(8) 0.01075(8) -0.00049(6) 0.00387(7) -0.00073(6) Se1 0.01969(12) 0.01500(11) 0.01417(11) -0.00134(8) 0.00550(9) 0.00168(8) Se2 0.01917(12) 0.01621(11) 0.01260(11) 0.00055(8) 0.00414(9) -0.00112(8) Cl1 0.0283(3) 0.0188(2) 0.0124(2) 0.00087(19) 0.0058(2) 0.0030(2) C1 0.0210(12) 0.0192(10) 0.0157(11) 0.0008(8) 0.0038(9) 0.0040(9) C2 0.0241(12) 0.0146(10) 0.0138(10) 0.0003(8) 0.0038(9) 0.0007(8) C3 0.0237(12) 0.0286(13) 0.0124(10) 0.0023(9) 0.0039(9) -0.0069(9) C4 0.0335(14) 0.0392(14) 0.0148(11) 0.0054(10) 0.0037(10) -0.0146(11) C5 0.0146(11) 0.0164(10) 0.0199(11) 0.0008(9) 0.0046(9) 0.0019(8) C6 0.0245(13) 0.0248(11) 0.0192(11) -0.0023(9) 0.0072(10) -0.0056(9) C7 0.0273(13) 0.0230(12) 0.0268(12) -0.0077(10) 0.0084(11) -0.0064(10) C8 0.0309(14) 0.0180(11) 0.0325(14) 0.0027(10) 0.0072(11) -0.0010(10) C9 0.0390(15) 0.0231(12) 0.0228(13) 0.0053(10) 0.0055(11) -0.0022(11) C10 0.0306(13) 0.0202(11) 0.0171(12) -0.0021(9) 0.0024(10) -0.0013(9) C11 0.0126(10) 0.0161(10) 0.0181(10) -0.0008(8) 0.0026(9) -0.0010(8) C12 0.0270(13) 0.0189(11) 0.0159(11) 0.0031(9) 0.0012(10) -0.0008(9) C13 0.0229(12) 0.0242(11) 0.0176(11) -0.0010(9) 0.0020(10) -0.0020(10) C14 0.0319(14) 0.0229(12) 0.0303(14) -0.0107(10) 0.0122(12) -0.0067(10) C15 0.064(2) 0.0212(12) 0.0374(15) -0.0064(11) 0.0295(15) -0.0143(12) C16 0.0466(16) 0.0282(13) 0.0236(13) -0.0032(10) 0.0201(13) -0.0082(11) B1 0.0190(12) 0.0145(11) 0.0132(11) 0.0017(9) 0.0038(10) -0.0009(9) B2 0.0222(13) 0.0152(11) 0.0151(12) -0.0013(9) 0.0039(10) 0.0031(10) B3 0.0304(15) 0.0215(13) 0.0134(12) -0.0026(10) 0.0062(11) 0.0016(11) B4 0.0320(15) 0.0211(13) 0.0135(12) 0.0044(10) 0.0029(11) -0.0040(11) B5 0.0291(15) 0.0166(12) 0.0170(12) 0.0025(10) 0.0033(11) -0.0013(10) B6 0.0239(14) 0.0272(14) 0.0179(13) -0.0013(11) 0.0083(11) 0.0030(11) B7 0.0262(15) 0.0330(15) 0.0170(13) -0.0067(11) 0.0073(11) 0.0023(12) B8 0.0295(16) 0.0393(16) 0.0132(12) -0.0008(11) 0.0069(12) -0.0047(12) B9 0.0327(16) 0.0360(16) 0.0129(12) 0.0073(11) 0.0012(12) -0.0112(12) B10 0.0292(16) 0.0473(18) 0.0137(13) -0.0012(12) 0.0103(12) -0.0037(13) _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 Pd1 B1 1.982(2) . ? Pd1 Se1 2.4252(3) . ? Pd1 Se2 2.4340(3) . ? Pd1 Cl1 2.4371(5) . ? Se1 C5 1.933(2) . ? Se1 C1 1.975(2) . ? Se2 C11 1.934(2) . ? Se2 C4 1.973(2) . ? C1 C2 1.514(3) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 B5 1.701(3) . ? C2 B3 1.711(3) . ? C2 B2 1.711(3) . ? C2 B1 1.713(3) . ? C2 B4 1.725(3) . ? C3 C4 1.502(3) . ? C3 B6 1.699(4) . ? C3 B5 1.705(3) . ? C3 B10 1.712(3) . ? C3 B9 1.716(3) . ? C3 B1 1.720(3) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.387(3) . ? C5 C10 1.394(3) . ? C6 C7 1.385(3) . ? C6 H6 0.9500 . ? C7 C8 1.381(3) . ? C7 H7 0.9500 . ? C8 C9 1.384(3) . ? C8 H8 0.9500 . ? C9 C10 1.381(3) . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? C11 C16 1.380(3) . ? C11 C12 1.387(3) . ? C12 C13 1.376(3) . ? C12 H12 0.9500 . ? C13 C14 1.375(3) . ? C13 H13 0.9500 . ? C14 C15 1.378(3) . ? C14 H14 0.9500 . ? C15 C16 1.389(3) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? B1 B2 1.777(3) . ? B1 B6 1.778(3) . ? B1 B5 1.786(3) . ? B2 B6 1.752(4) . ? B2 B7 1.773(3) . ? B2 B3 1.783(4) . ? B2 H2B 1.1200 . ? B3 B7 1.771(4) . ? B3 B4 1.774(4) . ? B3 B8 1.773(4) . ? B3 H3B 1.1200 . ? B4 B5 1.760(4) . ? B4 B9 1.775(4) . ? B4 B8 1.784(4) . ? B4 H4 1.1200 . ? B5 B9 1.771(4) . ? B5 H5B 1.1200 . ? B6 B7 1.777(4) . ? B6 B10 1.779(4) . ? B6 H6B 1.1200 . ? B7 B10 1.774(4) . ? B7 B8 1.790(4) . ? B7 H7B 1.1200 . ? B8 B10 1.783(4) . ? B8 B9 1.786(4) . ? B8 H8B 1.1200 . ? B9 B10 1.776(4) . ? B9 H9B 1.1200 . ? B10 H20B 1.1200 . ? 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 B1 Pd1 Se1 83.92(7) . . ? B1 Pd1 Se2 82.35(7) . . ? Se1 Pd1 Se2 162.112(10) . . ? B1 Pd1 Cl1 171.08(7) . . ? Se1 Pd1 Cl1 95.148(15) . . ? Se2 Pd1 Cl1 100.167(15) . . ? C5 Se1 C1 104.01(9) . . ? C5 Se1 Pd1 106.04(6) . . ? C1 Se1 Pd1 103.98(6) . . ? C11 Se2 C4 99.22(10) . . ? C11 Se2 Pd1 107.01(6) . . ? C4 Se2 Pd1 101.18(7) . . ? C2 C1 Se1 111.52(15) . . ? C2 C1 H1A 109.3 . . ? Se1 C1 H1A 109.3 . . ? C2 C1 H1B 109.3 . . ? Se1 C1 H1B 109.3 . . ? H1A C1 H1B 108.0 . . ? C1 C2 B5 117.76(17) . . ? C1 C2 B3 120.50(19) . . ? B5 C2 B3 113.07(17) . . ? C1 C2 B2 117.21(17) . . ? B5 C2 B2 113.81(17) . . ? B3 C2 B2 62.81(14) . . ? C1 C2 B1 114.57(17) . . ? B5 C2 B1 63.06(14) . . ? B3 C2 B1 114.68(17) . . ? B2 C2 B1 62.51(13) . . ? C1 C2 B4 120.36(18) . . ? B5 C2 B4 61.80(14) . . ? B3 C2 B4 62.18(14) . . ? B2 C2 B4 114.13(16) . . ? B1 C2 B4 114.67(17) . . ? C4 C3 B6 118.6(2) . . ? C4 C3 B5 115.65(19) . . ? B6 C3 B5 114.00(17) . . ? C4 C3 B10 121.61(19) . . ? B6 C3 B10 62.85(14) . . ? B5 C3 B10 113.75(18) . . ? C4 C3 B9 119.25(19) . . ? B6 C3 B9 114.52(18) . . ? B5 C3 B9 62.35(15) . . ? B10 C3 B9 62.42(16) . . ? C4 C3 B1 113.96(17) . . ? B6 C3 B1 62.68(13) . . ? B5 C3 B1 62.86(14) . . ? B10 C3 B1 115.03(17) . . ? B9 C3 B1 115.12(18) . . ? C3 C4 Se2 109.37(15) . . ? C3 C4 H4A 109.8 . . ? Se2 C4 H4A 109.8 . . ? C3 C4 H4B 109.8 . . ? Se2 C4 H4B 109.8 . . ? H4A C4 H4B 108.2 . . ? C6 C5 C10 120.5(2) . . ? C6 C5 Se1 125.53(17) . . ? C10 C5 Se1 114.00(16) . . ? C7 C6 C5 119.0(2) . . ? C7 C6 H6 120.5 . . ? C5 C6 H6 120.5 . . ? C8 C7 C6 120.9(2) . . ? C8 C7 H7 119.6 . . ? C6 C7 H7 119.6 . . ? C7 C8 C9 119.8(2) . . ? C7 C8 H8 120.1 . . ? C9 C8 H8 120.1 . . ? C10 C9 C8 120.3(2) . . ? C10 C9 H9 119.9 . . ? C8 C9 H9 119.9 . . ? C9 C10 C5 119.6(2) . . ? C9 C10 H10 120.2 . . ? C5 C10 H10 120.2 . . ? C16 C11 C12 120.4(2) . . ? C16 C11 Se2 123.57(16) . . ? C12 C11 Se2 115.89(15) . . ? C13 C12 C11 119.4(2) . . ? C13 C12 H12 120.3 . . ? C11 C12 H12 120.3 . . ? C14 C13 C12 120.9(2) . . ? C14 C13 H13 119.5 . . ? C12 C13 H13 119.5 . . ? C13 C14 C15 119.4(2) . . ? C13 C14 H14 120.3 . . ? C15 C14 H14 120.3 . . ? C14 C15 C16 120.6(2) . . ? C14 C15 H15 119.7 . . ? C16 C15 H15 119.7 . . ? C11 C16 C15 119.2(2) . . ? C11 C16 H16 120.4 . . ? C15 C16 H16 120.4 . . ? C2 B1 C3 100.63(16) . . ? C2 B1 B2 58.67(13) . . ? C3 B1 B2 103.36(16) . . ? C2 B1 B6 103.74(17) . . ? C3 B1 B6 58.09(14) . . ? B2 B1 B6 59.05(14) . . ? C2 B1 B5 58.15(13) . . ? C3 B1 B5 58.15(13) . . ? B2 B1 B5 106.73(17) . . ? B6 B1 B5 106.44(17) . . ? C2 B1 Pd1 124.33(15) . . ? C3 B1 Pd1 122.74(15) . . ? B2 B1 Pd1 128.74(15) . . ? B6 B1 Pd1 127.54(16) . . ? B5 B1 Pd1 115.62(15) . . ? C2 B2 B6 104.97(17) . . ? C2 B2 B7 105.08(17) . . ? B6 B2 B7 60.53(14) . . ? C2 B2 B1 58.81(13) . . ? B6 B2 B1 60.52(14) . . ? B7 B2 B1 109.27(18) . . ? C2 B2 B3 58.60(13) . . ? B6 B2 B3 107.84(17) . . ? B7 B2 B3 59.74(14) . . ? B1 B2 B3 108.16(17) . . ? C2 B2 H2B 124.7 . . ? B6 B2 H2B 122.1 . . ? B7 B2 H2B 121.8 . . ? B1 B2 H2B 120.8 . . ? B3 B2 H2B 121.8 . . ? C2 B3 B7 105.17(18) . . ? C2 B3 B4 59.30(13) . . ? B7 B3 B4 108.75(19) . . ? C2 B3 B8 105.99(18) . . ? B7 B3 B8 60.65(16) . . ? B4 B3 B8 60.40(15) . . ? C2 B3 B2 58.59(13) . . ? B7 B3 B2 59.86(14) . . ? B4 B3 B2 108.32(18) . . ? B8 B3 B2 108.65(19) . . ? C2 B3 H3B 124.3 . . ? B7 B3 H3B 122.1 . . ? B4 B3 H3B 121.0 . . ? B8 B3 H3B 121.5 . . ? B2 B3 H3B 121.5 . . ? C2 B4 B5 58.44(13) . . ? C2 B4 B3 58.52(13) . . ? B5 B4 B3 107.32(17) . . ? C2 B4 B9 104.77(18) . . ? B5 B4 B9 60.12(15) . . ? B3 B4 B9 107.6(2) . . ? C2 B4 B8 104.90(18) . . ? B5 B4 B8 108.2(2) . . ? B3 B4 B8 59.78(14) . . ? B9 B4 B8 60.22(16) . . ? C2 B4 H4 124.7 . . ? B5 B4 H4 121.6 . . ? B3 B4 H4 122.0 . . ? B9 B4 H4 122.3 . . ? B8 B4 H4 122.1 . . ? C2 B5 C3 101.74(17) . . ? C2 B5 B4 59.76(14) . . ? C3 B5 B4 105.57(18) . . ? C2 B5 B9 105.97(18) . . ? C3 B5 B9 59.14(14) . . ? B4 B5 B9 60.38(15) . . ? C2 B5 B1 58.79(13) . . ? C3 B5 B1 58.99(13) . . ? B4 B5 B1 109.45(18) . . ? B9 B5 B1 109.24(18) . . ? C2 B5 H5B 124.9 . . ? C3 B5 H5B 125.3 . . ? B4 B5 H5B 121.2 . . ? B9 B5 H5B 121.3 . . ? B1 B5 H5B 120.6 . . ? C3 B6 B2 105.28(18) . . ? C3 B6 B7 105.10(18) . . ? B2 B6 B7 60.33(14) . . ? C3 B6 B1 59.23(13) . . ? B2 B6 B1 60.42(13) . . ? B7 B6 B1 109.04(18) . . ? C3 B6 B10 58.92(14) . . ? B2 B6 B10 108.30(19) . . ? B7 B6 B10 59.87(15) . . ? B1 B6 B10 108.94(18) . . ? C3 B6 H6B 124.5 . . ? B2 B6 H6B 122.1 . . ? B7 B6 H6B 122.1 . . ? B1 B6 H6B 120.6 . . ? B10 B6 H6B 121.3 . . ? B3 B7 B2 60.40(14) . . ? B3 B7 B10 107.4(2) . . ? B2 B7 B10 107.54(18) . . ? B3 B7 B6 107.26(17) . . ? B2 B7 B6 59.14(14) . . ? B10 B7 B6 60.11(15) . . ? B3 B7 B8 59.73(15) . . ? B2 B7 B8 108.34(18) . . ? B10 B7 B8 60.03(16) . . ? B6 B7 B8 108.1(2) . . ? B3 B7 H7B 122.1 . . ? B2 B7 H7B 121.8 . . ? B10 B7 H7B 122.0 . . ? B6 B7 H7B 122.1 . . ? B8 B7 H7B 121.5 . . ? B3 B8 B10 106.90(19) . . ? B3 B8 B9 107.17(18) . . ? B10 B8 B9 59.70(16) . . ? B3 B8 B4 59.82(14) . . ? B10 B8 B4 107.18(19) . . ? B9 B8 B4 59.64(15) . . ? B3 B8 B7 59.61(14) . . ? B10 B8 B7 59.56(16) . . ? B9 B8 B7 107.31(19) . . ? B4 B8 B7 107.47(17) . . ? B3 B8 H8B 122.3 . . ? B10 B8 H8B 122.4 . . ? B9 B8 H8B 122.2 . . ? B4 B8 H8B 122.0 . . ? B7 B8 H8B 122.1 . . ? C3 B9 B5 58.51(14) . . ? C3 B9 B4 104.41(17) . . ? B5 B9 B4 59.51(14) . . ? C3 B9 B10 58.68(15) . . ? B5 B9 B10 107.55(18) . . ? B4 B9 B10 107.88(19) . . ? C3 B9 B8 104.87(19) . . ? B5 B9 B8 107.67(18) . . ? B4 B9 B8 60.14(15) . . ? B10 B9 B8 60.07(16) . . ? C3 B9 H9B 124.8 . . ? B5 B9 H9B 121.9 . . ? B4 B9 H9B 122.5 . . ? B10 B9 H9B 121.6 . . ? B8 B9 H9B 122.2 . . ? C3 B10 B7 104.67(17) . . ? C3 B10 B9 58.90(14) . . ? B7 B10 B9 108.4(2) . . ? C3 B10 B6 58.22(14) . . ? B7 B10 B6 60.01(15) . . ? B9 B10 B6 107.82(18) . . ? C3 B10 B8 105.17(19) . . ? B7 B10 B8 60.41(16) . . ? B9 B10 B8 60.23(16) . . ? B6 B10 B8 108.31(19) . . ? C3 B10 H20B 124.8 . . ? B7 B10 H20B 122.1 . . ? B9 B10 H20B 121.3 . . ? B6 B10 H20B 121.7 . . ? B8 B10 H20B 121.9 . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 29.99 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.786 _refine_diff_density_min -0.596 _refine_diff_density_rms 0.103 #===end