data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Feldmann, Claus' _publ_contact_author_email claus.feldmann@kit.edu _publ_section_title ; [Bi3GaS5]2[Ga3Cl10]2[GaCl4]2 S8 containing heterocubane-type [Bi3GaS5]2+, star-shaped [Ga3Cl10]-, monomeric [GaCl4]- and crown-like S8 ; loop_ _publ_author_name D.Freudenmann C.Feldmann # Attachment '- DT-ART-08-2010-000985 .CIF' data_[Bi3GaS5]2[Ga3Cl10]2[GaCl4]2_S8 _database_code_depnum_ccdc_archive 'CCDC 787960' #TrackingRef '- DT-ART-08-2010-000985 .CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Bi6 Cl28 Ga10 S18' _chemical_formula_weight 3520.76 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 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' Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.404(2) _cell_length_b 10.427(2) _cell_length_c 18.634(4) _cell_angle_alpha 89.54(3) _cell_angle_beta 76.65(3) _cell_angle_gamma 60.28(3) _cell_volume 1694.6(6) _cell_formula_units_Z 1 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 6723 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 53.4 _exptl_crystal_description ? _exptl_crystal_colour red _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.450 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1572 _exptl_absorpt_coefficient_mu 21.088 _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 200(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 13221 _diffrn_reflns_av_R_equivalents 0.0558 _diffrn_reflns_av_sigmaI/netI 0.0726 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.26 _diffrn_reflns_theta_max 26.73 _reflns_number_total 6723 _reflns_number_gt 4909 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'EXPOSE (STOE)' _computing_cell_refinement 'CELL, SELECT (STOE)' _computing_data_reduction 'INTEGRATE (STOE)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'DIAMOND, Crystal Impact' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0663P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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 0.00214(13) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 6723 _refine_ls_number_parameters 317 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0695 _refine_ls_R_factor_gt 0.0487 _refine_ls_wR_factor_ref 0.1222 _refine_ls_wR_factor_gt 0.1136 _refine_ls_goodness_of_fit_ref 0.951 _refine_ls_restrained_S_all 0.951 _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 Bi1 Bi 0.06396(6) 0.45479(6) 0.21940(3) 0.03468(15) Uani 1 1 d . . . Bi2 Bi 0.09941(6) 0.06611(6) 0.22246(3) 0.03492(14) Uani 1 1 d . . . Bi3 Bi -0.28757(6) 0.41428(6) 0.22097(3) 0.03447(15) Uani 1 1 d . . . Ga1 Ga 0.23796(17) 0.67271(17) 0.31971(8) 0.0349(3) Uani 1 1 d . . . Ga2 Ga 0.56311(17) 0.18892(16) 0.12184(8) 0.0337(3) Uani 1 1 d . . . Ga3 Ga 0.56212(16) -0.15992(16) 0.13242(8) 0.0324(3) Uani 1 1 d . . . Ga4 Ga 0.91113(17) -0.15989(16) 0.12689(8) 0.0336(3) Uani 1 1 d . . . Ga5 Ga -0.11692(18) 0.35054(17) 0.36169(8) 0.0352(3) Uani 1 1 d . . . S1 S 0.0031(4) 0.2892(4) 0.14191(18) 0.0339(7) Uani 1 1 d . . . S2 S -0.2181(4) 0.5616(4) 0.3041(2) 0.0349(7) Uani 1 1 d . . . Cl1 Cl 0.7052(4) -0.0592(4) 0.07824(18) 0.0351(7) Uani 1 1 d . . . S3 S -0.1847(4) 0.2036(4) 0.3066(2) 0.0364(7) Uani 1 1 d . . . S4 S 0.1422(4) 0.2403(4) 0.3044(2) 0.0365(7) Uani 1 1 d . . . Cl2 Cl 0.4440(4) 0.5571(4) 0.3586(2) 0.0419(8) Uani 1 1 d . . . Cl3 Cl 0.6792(4) 0.3011(4) 0.0694(2) 0.0440(8) Uani 1 1 d . . . Cl4 Cl 0.0928(4) 0.5783(4) 0.3581(2) 0.0436(8) Uani 1 1 d . . . Cl5 Cl 0.3740(4) -0.0883(4) 0.0822(2) 0.0432(8) Uani 1 1 d . . . Cl6 Cl 0.3477(4) 0.2644(4) 0.0937(2) 0.0450(8) Uani 1 1 d . . . Cl7 Cl 0.3030(5) 0.6458(5) 0.1999(2) 0.0482(8) Uani 1 1 d . . . Cl8 Cl 0.7216(4) -0.3968(4) 0.1006(2) 0.0438(8) Uani 1 1 d . . . Cl9 Cl 0.1130(4) 0.9072(4) 0.3635(2) 0.0427(8) Uani 1 1 d . . . Cl10 Cl 0.4686(4) -0.1107(4) 0.25016(19) 0.0420(8) Uani 1 1 d . . . Cl11 Cl 1.0637(4) -0.3849(4) 0.0736(2) 0.0449(8) Uani 1 1 d . . . Cl12 Cl 1.0107(4) -0.0201(4) 0.0967(2) 0.0438(8) Uani 1 1 d . . . Cl13 Cl 0.5141(5) 0.2365(4) 0.2400(2) 0.0457(8) Uani 1 1 d . . . Cl14 Cl 0.8624(5) -0.1596(4) 0.2451(2) 0.0453(8) Uani 1 1 d . . . S5 S -0.1778(6) 0.3810(6) 0.4775(2) 0.0626(12) Uani 1 1 d . . . S6 S -0.4995(14) 0.7677(12) 0.5139(8) 0.066(3) Uani 0.50 1 d P . . S7 S 0.2710(14) 0.0699(13) 0.4529(7) 0.067(3) Uani 0.50 1 d P . . S8 S -0.2927(13) 0.7574(12) 0.5176(8) 0.065(3) Uani 0.50 1 d P . . S9 S -0.2868(13) 0.0538(13) 0.4618(7) 0.069(3) Uani 0.50 1 d P . . S10 S -0.4876(17) 0.1887(17) 0.4389(9) 0.084(4) Uani 0.50 1 d P . . S11 S 0.3668(17) 0.8890(15) 0.4850(9) 0.084(3) Uani 0.50 1 d P . . S12 S 0.3774(17) 0.1864(14) 0.4289(8) 0.081(3) Uani 0.50 1 d P . . S13 S -0.2530(15) 0.8860(16) 0.5003(9) 0.086(4) Uani 0.50 1 d P . . 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 Bi1 0.0338(3) 0.0351(3) 0.0374(3) 0.0053(2) -0.0081(2) -0.0196(3) Bi2 0.0326(3) 0.0305(3) 0.0372(3) 0.0024(2) -0.0075(2) -0.0134(3) Bi3 0.0302(3) 0.0361(3) 0.0379(3) 0.0050(2) -0.0105(2) -0.0167(3) Ga1 0.0319(8) 0.0349(8) 0.0378(8) 0.0038(6) -0.0087(6) -0.0169(7) Ga2 0.0288(8) 0.0300(8) 0.0421(8) 0.0025(6) -0.0086(6) -0.0150(7) Ga3 0.0271(7) 0.0286(7) 0.0401(8) 0.0044(6) -0.0083(6) -0.0133(7) Ga4 0.0298(8) 0.0306(8) 0.0414(8) 0.0054(6) -0.0118(6) -0.0150(7) Ga5 0.0345(8) 0.0361(8) 0.0318(7) 0.0030(6) -0.0067(6) -0.0164(8) S1 0.0362(18) 0.0363(18) 0.0319(16) 0.0062(14) -0.0084(14) -0.0207(17) S2 0.0309(17) 0.0305(17) 0.0411(18) 0.0030(14) -0.0085(14) -0.0144(16) Cl1 0.0304(16) 0.0330(17) 0.0416(17) 0.0047(14) -0.0114(14) -0.0151(15) S3 0.0359(18) 0.0367(18) 0.0416(18) 0.0083(15) -0.0097(15) -0.0224(17) S4 0.0309(17) 0.0392(19) 0.0414(18) 0.0061(15) -0.0119(15) -0.0182(17) Cl2 0.0302(17) 0.048(2) 0.0405(18) 0.0025(16) -0.0081(14) -0.0148(18) Cl3 0.046(2) 0.041(2) 0.048(2) 0.0021(16) -0.0045(16) -0.0274(19) Cl4 0.049(2) 0.053(2) 0.0420(18) 0.0074(16) -0.0139(16) -0.035(2) Cl5 0.0319(18) 0.057(2) 0.0403(18) 0.0076(17) -0.0109(15) -0.0220(19) Cl6 0.0293(18) 0.043(2) 0.054(2) -0.0001(17) -0.0127(16) -0.0109(18) Cl7 0.052(2) 0.054(2) 0.0354(18) 0.0083(16) -0.0087(16) -0.025(2) Cl8 0.042(2) 0.0292(18) 0.049(2) 0.0019(15) -0.0027(16) -0.0144(18) Cl9 0.045(2) 0.0353(18) 0.0419(19) 0.0042(15) -0.0089(16) -0.0169(18) Cl10 0.0401(19) 0.045(2) 0.0382(18) 0.0024(15) -0.0070(15) -0.0206(18) Cl11 0.046(2) 0.0340(18) 0.048(2) 0.0034(16) -0.0114(17) -0.0152(18) Cl12 0.049(2) 0.049(2) 0.050(2) 0.0135(17) -0.0185(17) -0.035(2) Cl13 0.052(2) 0.049(2) 0.0432(19) 0.0041(16) -0.0124(17) -0.030(2) Cl14 0.049(2) 0.046(2) 0.0406(18) 0.0090(16) -0.0151(17) -0.023(2) S5 0.072(3) 0.072(3) 0.032(2) 0.004(2) -0.006(2) -0.031(3) S6 0.066(7) 0.050(6) 0.087(8) 0.020(6) -0.036(7) -0.027(6) S7 0.076(8) 0.059(6) 0.078(7) 0.022(6) -0.039(7) -0.034(6) S8 0.061(7) 0.045(6) 0.093(8) 0.018(6) -0.026(6) -0.027(6) S9 0.060(6) 0.065(7) 0.076(7) 0.034(6) -0.012(6) -0.030(6) S10 0.095(10) 0.096(10) 0.097(10) 0.048(8) -0.040(8) -0.069(9) S11 0.085(9) 0.076(8) 0.111(11) 0.012(8) -0.041(8) -0.050(8) S12 0.083(9) 0.068(8) 0.089(9) 0.022(7) -0.051(8) -0.024(8) S13 0.057(7) 0.087(10) 0.099(10) -0.002(8) -0.017(7) -0.027(7) _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 Bi1 S4 2.629(3) . ? Bi1 S2 2.644(4) . ? Bi1 S1 2.648(3) . ? Bi1 Cl6 3.035(4) . ? Bi1 Cl4 3.037(3) . ? Bi2 S3 2.636(4) . ? Bi2 S4 2.644(3) . ? Bi2 S1 2.645(3) . ? Bi2 Cl12 3.001(3) 1_455 ? Bi2 Cl9 3.090(4) 1_545 ? Bi3 S3 2.631(3) . ? Bi3 S2 2.634(3) . ? Bi3 S1 2.660(4) . ? Bi3 Cl8 2.989(4) 1_465 ? Bi3 Cl2 3.038(4) 1_455 ? Ga1 Cl7 2.155(4) . ? Ga1 Cl2 2.172(4) . ? Ga1 Cl9 2.174(4) . ? Ga1 Cl4 2.174(3) . ? Ga2 Cl13 2.146(4) . ? Ga2 Cl3 2.149(3) . ? Ga2 Cl6 2.168(4) . ? Ga2 Cl1 2.286(4) . ? Ga3 Cl10 2.135(4) . ? Ga3 Cl5 2.156(4) . ? Ga3 Cl8 2.171(4) . ? Ga3 Cl1 2.275(3) . ? Ga4 Cl14 2.143(4) . ? Ga4 Cl11 2.151(4) . ? Ga4 Cl12 2.175(3) . ? Ga4 Cl1 2.273(3) . ? Ga5 S5 2.084(4) . ? Ga5 S2 2.300(4) . ? Ga5 S3 2.309(3) . ? Ga5 S4 2.312(4) . ? Cl2 Bi3 3.038(4) 1_655 ? Cl8 Bi3 2.989(4) 1_645 ? Cl9 Bi2 3.090(4) 1_565 ? Cl12 Bi2 3.001(3) 1_655 ? S6 S10 0.943(16) 2_466 ? S6 S11 1.554(16) 1_455 ? S6 S9 2.014(17) 2_466 ? S6 S12 2.052(16) 2_566 ? S6 S8 2.117(15) . ? S7 S13 0.923(16) 2_566 ? S7 S11 1.817(16) 1_545 ? S7 S12 2.000(17) . ? S7 S8 2.019(15) 2_566 ? S7 S9 2.024(15) 2_556 ? S8 S12 1.098(17) 2_566 ? S8 S13 1.599(17) . ? S8 S10 2.018(18) 2_466 ? S8 S7 2.019(15) 2_566 ? S9 S11 1.081(17) 2_566 ? S9 S13 1.785(17) 1_545 ? S9 S10 2.004(17) . ? S9 S6 2.014(17) 2_466 ? S9 S7 2.024(15) 2_556 ? S10 S6 0.943(16) 2_466 ? S10 S12 1.470(17) 1_455 ? S10 S11 2.010(18) 2_566 ? S10 S8 2.018(18) 2_466 ? S11 S9 1.081(17) 2_566 ? S11 S6 1.554(16) 1_655 ? S11 S7 1.817(16) 1_565 ? S11 S10 2.010(18) 2_566 ? S11 S13 2.02(2) 2_576 ? S12 S8 1.098(17) 2_566 ? S12 S10 1.470(17) 1_655 ? S12 S13 2.04(2) 2_566 ? S12 S6 2.052(16) 2_566 ? S13 S7 0.923(16) 2_566 ? S13 S9 1.785(17) 1_565 ? S13 S11 2.02(2) 2_576 ? S13 S12 2.04(2) 2_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 S4 Bi1 S2 85.61(11) . . ? S4 Bi1 S1 85.35(10) . . ? S2 Bi1 S1 85.63(11) . . ? S4 Bi1 Cl6 92.05(11) . . ? S2 Bi1 Cl6 157.89(10) . . ? S1 Bi1 Cl6 72.27(10) . . ? S4 Bi1 Cl4 73.91(10) . . ? S2 Bi1 Cl4 80.53(10) . . ? S1 Bi1 Cl4 155.78(9) . . ? Cl6 Bi1 Cl4 119.94(10) . . ? S3 Bi2 S4 85.91(11) . . ? S3 Bi2 S1 85.92(11) . . ? S4 Bi2 S1 85.11(10) . . ? S3 Bi2 Cl12 92.51(11) . 1_455 ? S4 Bi2 Cl12 156.28(10) . 1_455 ? S1 Bi2 Cl12 71.17(10) . 1_455 ? S3 Bi2 Cl9 74.88(11) . 1_545 ? S4 Bi2 Cl9 81.77(10) . 1_545 ? S1 Bi2 Cl9 157.39(11) . 1_545 ? Cl12 Bi2 Cl9 120.67(9) 1_455 1_545 ? S3 Bi3 S2 85.53(10) . . ? S3 Bi3 S1 85.70(11) . . ? S2 Bi3 S1 85.60(11) . . ? S3 Bi3 Cl8 158.52(11) . 1_465 ? S2 Bi3 Cl8 89.58(10) . 1_465 ? S1 Bi3 Cl8 73.06(10) . 1_465 ? S3 Bi3 Cl2 81.05(11) . 1_455 ? S2 Bi3 Cl2 74.57(10) . 1_455 ? S1 Bi3 Cl2 156.86(9) . 1_455 ? Cl8 Bi3 Cl2 117.74(10) 1_465 1_455 ? Cl7 Ga1 Cl2 108.75(16) . . ? Cl7 Ga1 Cl9 110.44(16) . . ? Cl2 Ga1 Cl9 109.47(15) . . ? Cl7 Ga1 Cl4 109.39(15) . . ? Cl2 Ga1 Cl4 109.65(15) . . ? Cl9 Ga1 Cl4 109.12(16) . . ? Cl13 Ga2 Cl3 108.19(15) . . ? Cl13 Ga2 Cl6 107.99(17) . . ? Cl3 Ga2 Cl6 112.09(16) . . ? Cl13 Ga2 Cl1 114.21(15) . . ? Cl3 Ga2 Cl1 110.07(15) . . ? Cl6 Ga2 Cl1 104.31(14) . . ? Cl10 Ga3 Cl5 107.64(15) . . ? Cl10 Ga3 Cl8 110.71(16) . . ? Cl5 Ga3 Cl8 110.04(16) . . ? Cl10 Ga3 Cl1 117.69(14) . . ? Cl5 Ga3 Cl1 108.18(13) . . ? Cl8 Ga3 Cl1 102.41(14) . . ? Cl14 Ga4 Cl11 109.33(16) . . ? Cl14 Ga4 Cl12 108.83(15) . . ? Cl11 Ga4 Cl12 111.59(16) . . ? Cl14 Ga4 Cl1 116.07(15) . . ? Cl11 Ga4 Cl1 107.59(14) . . ? Cl12 Ga4 Cl1 103.35(13) . . ? S5 Ga5 S2 116.53(19) . . ? S5 Ga5 S3 116.09(18) . . ? S2 Ga5 S3 101.72(13) . . ? S5 Ga5 S4 116.00(18) . . ? S2 Ga5 S4 101.93(14) . . ? S3 Ga5 S4 102.27(14) . . ? Bi2 S1 Bi1 94.42(10) . . ? Bi2 S1 Bi3 93.56(10) . . ? Bi1 S1 Bi3 93.85(12) . . ? Ga5 S2 Bi3 86.19(11) . . ? Ga5 S2 Bi1 85.99(12) . . ? Bi3 S2 Bi1 94.58(12) . . ? Ga4 Cl1 Ga3 105.01(13) . . ? Ga4 Cl1 Ga2 107.07(13) . . ? Ga3 Cl1 Ga2 106.14(15) . . ? Ga5 S3 Bi3 86.09(11) . . ? Ga5 S3 Bi2 85.88(11) . . ? Bi3 S3 Bi2 94.47(11) . . ? Ga5 S4 Bi1 86.10(12) . . ? Ga5 S4 Bi2 85.60(11) . . ? Bi1 S4 Bi2 94.90(11) . . ? Ga1 Cl2 Bi3 106.59(14) . 1_655 ? Ga1 Cl4 Bi1 106.25(14) . . ? Ga2 Cl6 Bi1 114.65(15) . . ? Ga3 Cl8 Bi3 114.72(15) . 1_645 ? Ga1 Cl9 Bi2 103.53(14) . 1_565 ? Ga4 Cl12 Bi2 112.93(14) . 1_655 ? S10 S6 S11 104.6(15) 2_466 1_455 ? S10 S6 S9 75.8(13) 2_466 2_466 ? S11 S6 S9 32.1(7) 1_455 2_466 ? S10 S6 S12 40.5(11) 2_466 2_566 ? S11 S6 S12 123.5(8) 1_455 2_566 ? S9 S6 S12 106.9(8) 2_466 2_566 ? S10 S6 S8 71.0(12) 2_466 . ? S11 S6 S8 128.1(8) 1_455 . ? S9 S6 S8 128.6(7) 2_466 . ? S12 S6 S8 30.5(5) 2_566 . ? S13 S7 S11 88.8(13) 2_566 1_545 ? S13 S7 S12 79.1(12) 2_566 . ? S11 S7 S12 120.2(7) 1_545 . ? S13 S7 S8 50.5(12) 2_566 2_566 ? S11 S7 S8 123.1(7) 1_545 2_566 ? S12 S7 S8 31.7(5) . 2_566 ? S13 S7 S9 61.9(12) 2_566 2_556 ? S11 S7 S9 32.1(6) 1_545 2_556 ? S12 S7 S9 124.6(7) . 2_556 ? S8 S7 S9 108.4(8) 2_566 2_556 ? S12 S8 S13 96.4(12) 2_566 . ? S12 S8 S10 45.3(9) 2_566 2_466 ? S13 S8 S10 119.8(9) . 2_466 ? S12 S8 S7 73.2(10) 2_566 2_566 ? S13 S8 S7 26.4(6) . 2_566 ? S10 S8 S7 108.1(9) 2_466 2_566 ? S12 S8 S6 71.5(9) 2_566 . ? S13 S8 S6 125.8(8) . . ? S10 S8 S6 26.2(5) 2_466 . ? S7 S8 S6 126.1(8) 2_566 . ? S11 S9 S13 86.0(10) 2_566 1_545 ? S11 S9 S10 74.7(11) 2_566 . ? S13 S9 S10 120.4(7) 1_545 . ? S11 S9 S6 49.8(10) 2_566 2_466 ? S13 S9 S6 119.8(8) 1_545 2_466 ? S10 S9 S6 27.2(5) . 2_466 ? S11 S9 S7 63.4(10) 2_566 2_556 ? S13 S9 S7 27.1(5) 1_545 2_556 ? S10 S9 S7 121.9(7) . 2_556 ? S6 S9 S7 107.9(8) 2_466 2_556 ? S6 S10 S12 114.8(17) 2_466 1_455 ? S6 S10 S9 77.1(12) 2_466 . ? S12 S10 S9 139.9(10) 1_455 . ? S6 S10 S11 48.4(11) 2_466 2_566 ? S12 S10 S11 131.9(9) 1_455 2_566 ? S9 S10 S11 31.2(5) . 2_566 ? S6 S10 S8 82.7(14) 2_466 2_466 ? S12 S10 S8 32.1(7) 1_455 2_466 ? S9 S10 S8 135.5(7) . 2_466 ? S11 S10 S8 110.5(9) 2_566 2_466 ? S9 S11 S6 98.1(13) 2_566 1_655 ? S9 S11 S7 84.5(11) 2_566 1_565 ? S6 S11 S7 151.0(9) 1_655 1_565 ? S9 S11 S10 74.0(11) 2_566 2_566 ? S6 S11 S10 27.0(6) 1_655 2_566 ? S7 S11 S10 133.8(8) 1_565 2_566 ? S9 S11 S13 61.8(10) 2_566 2_576 ? S6 S11 S13 133.4(9) 1_655 2_576 ? S7 S11 S13 27.2(5) 1_565 2_576 ? S10 S11 S13 109.4(9) 2_566 2_576 ? S8 S12 S10 102.7(12) 2_566 1_655 ? S8 S12 S7 75.1(10) 2_566 . ? S10 S12 S7 140.4(9) 1_655 . ? S8 S12 S13 51.2(9) 2_566 2_566 ? S10 S12 S13 126.0(10) 1_655 2_566 ? S7 S12 S13 26.4(5) . 2_566 ? S8 S12 S6 78.0(9) 2_566 2_566 ? S10 S12 S6 24.7(8) 1_655 2_566 ? S7 S12 S6 130.9(8) . 2_566 ? S13 S12 S6 108.3(8) 2_566 2_566 ? S7 S13 S8 103.1(15) 2_566 . ? S7 S13 S9 91.0(14) 2_566 1_565 ? S8 S13 S9 151.3(10) . 1_565 ? S7 S13 S11 64.0(12) 2_566 2_576 ? S8 S13 S11 137.3(10) . 2_576 ? S9 S13 S11 32.2(6) 1_565 2_576 ? S7 S13 S12 74.5(13) 2_566 2_566 ? S8 S13 S12 32.4(6) . 2_566 ? S9 S13 S12 137.3(9) 1_565 2_566 ? S11 S13 S12 109.3(9) 2_576 2_566 ? _diffrn_measured_fraction_theta_max 0.935 _diffrn_reflns_theta_full 'ACTA 50' _diffrn_measured_fraction_theta_full 'ACTA 50' _refine_diff_density_max 1.906 _refine_diff_density_min -2.647 _refine_diff_density_rms 0.295