# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is (C) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 1145 loop_ _publ_author_name 'J Zhao' 'Xuenian Chen' 'Judith Gallucci' 'Zhenguo Huang' 'Hima Kumar Lingam' 'Sheldon Shore' 'Teshome Yisgedu' _publ_contact_author_name 'J Zhao' _publ_contact_author_email ZHAO.199@OSU.EDU _publ_section_title ; Li2B12H12*7NH3: a new ammine complex for ammonia storage or indirect hydrogen storage ; data_hklf5 _database_code_depnum_ccdc_archive 'CCDC 761426' # response to Alert level A: the big difference between the calculated and reported # number of reflection is from the non-merohedral twining of the data set. _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'ammoniated lithium dodecahydrododecaborates' _chemical_melting_point ? _chemical_formula_moiety 'B12 H12, 7(H3 N), 2(Li)' _chemical_formula_sum 'B12 H33 Li2 N7' _chemical_formula_weight 274.93 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Li Li -0.0003 0.0001 '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' N N 0.0061 0.0033 '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 8.3050(17) _cell_length_b 14.729(3) _cell_length_c 15.728(3) _cell_angle_alpha 90.00 _cell_angle_beta 98.90(3) _cell_angle_gamma 90.00 _cell_volume 1900.7(7) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 4143 _cell_measurement_theta_min 2.26 _cell_measurement_theta_max 27.48 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.27 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.961 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 592 _exptl_absorpt_coefficient_mu 0.051 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9809 _exptl_absorpt_correction_T_max 0.9864 _exptl_absorpt_process_details 'HKL SCALEPACK (OTWINOWSKI & MINOR, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'NONIUS KAPPA CCD' _diffrn_measurement_method 'PHI SCANS & OMEGA SCANS' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 7869 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0760 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.62 _diffrn_reflns_theta_max 27.47 _reflns_number_total 7869 _reflns_number_gt 3835 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0827P)^2^+0.0495P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7869 _refine_ls_number_parameters 246 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1369 _refine_ls_R_factor_gt 0.0584 _refine_ls_wR_factor_ref 0.1849 _refine_ls_wR_factor_gt 0.1551 _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_restrained_S_all 1.038 _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 Li1 Li -0.1885(5) 0.4997(3) 0.6877(2) 0.0322(7) Uani 1 1 d . . . Li2 Li -0.1720(4) 0.1488(2) 0.4425(3) 0.0400(8) Uani 1 1 d . . . N1 N -0.2779(2) 0.45187(11) 0.56391(11) 0.0287(5) Uani 1 1 d . . . H1A H -0.3757 0.4241 0.5643 0.043 Uiso 1 1 calc R . . H1B H -0.2060 0.4114 0.5473 0.043 Uiso 1 1 calc R . . H1C H -0.2909 0.4993 0.5264 0.043 Uiso 1 1 calc R . . N2 N -0.2172(2) 0.37780(11) 0.75226(13) 0.0348(5) Uani 1 1 d . . . H2A H -0.2048 0.3883 0.8099 0.052 Uiso 1 1 calc R . . H2B H -0.1408 0.3372 0.7409 0.052 Uiso 1 1 calc R . . H2C H -0.3184 0.3550 0.7340 0.052 Uiso 1 1 calc R . . N3 N -0.2755(2) 0.62030(11) 0.73263(13) 0.0383(5) Uani 1 1 d . . . H3A H -0.3766 0.6109 0.7465 0.057 Uiso 1 1 calc R . . H3B H -0.2810 0.6635 0.6909 0.057 Uiso 1 1 calc R . . H3C H -0.2070 0.6392 0.7801 0.057 Uiso 1 1 calc R . . N4 N 0.0418(2) 0.54692(11) 0.66967(11) 0.0282(5) Uani 1 1 d . . . H4A H 0.0301 0.5915 0.6292 0.042 Uiso 1 1 calc R . . H4B H 0.1003 0.5003 0.6518 0.042 Uiso 1 1 calc R . . H4C H 0.0951 0.5694 0.7202 0.042 Uiso 1 1 calc R . . N5 N -0.31733(15) 0.25457(13) 0.39409(11) 0.0304(3) Uani 1 1 d . . . H5A H -0.4049 0.2582 0.4223 0.046 Uiso 1 1 calc R . . H5B H -0.3522 0.2454 0.3370 0.046 Uiso 1 1 calc R . . H5C H -0.2596 0.3072 0.4014 0.046 Uiso 1 1 calc R . . N6 N -0.2825(2) 0.06982(12) 0.52385(12) 0.0334(5) Uani 1 1 d . . . H6A H -0.3012 0.0135 0.5007 0.050 Uiso 1 1 calc R . . H6B H -0.3788 0.0956 0.5315 0.050 Uiso 1 1 calc R . . H6C H -0.2164 0.0653 0.5755 0.050 Uiso 1 1 calc R . . N7 N -0.1069(2) 0.07099(11) 0.34615(11) 0.0315(5) Uani 1 1 d . . . H7A H -0.1510 0.0146 0.3481 0.047 Uiso 1 1 calc R . . H7B H 0.0036 0.0665 0.3529 0.047 Uiso 1 1 calc R . . H7C H -0.1443 0.0972 0.2944 0.047 Uiso 1 1 calc R . . B1 B 0.3551(2) 0.24402(19) 0.68112(13) 0.0150(4) Uani 1 1 d . . . B2 B 0.1670(3) 0.18389(17) 0.65577(16) 0.0159(6) Uani 1 1 d . . . B3 B 0.1678(3) 0.30439(19) 0.65901(16) 0.0160(6) Uani 1 1 d . . . B4 B 0.3419(3) 0.34391(17) 0.61655(16) 0.0171(6) Uani 1 1 d . . . B5 B 0.4493(2) 0.2464(2) 0.58677(13) 0.0168(4) Uani 1 1 d . . . B6 B 0.3416(3) 0.14823(17) 0.61111(16) 0.0152(6) Uani 1 1 d . . . B7 B 0.0385(2) 0.2463(2) 0.57589(13) 0.0185(4) Uani 1 1 d . . . B8 B 0.1459(3) 0.34451(17) 0.55104(17) 0.0189(6) Uani 1 1 d . . . B9 B 0.3197(3) 0.30943(18) 0.50682(16) 0.0202(7) Uani 1 1 d . . . B10 B 0.3204(3) 0.18883(18) 0.50364(16) 0.0169(6) Uani 1 1 d . . . B11 B 0.1455(3) 0.14967(16) 0.54636(17) 0.0167(6) Uani 1 1 d . . . B12 B 0.1323(2) 0.2492(2) 0.48117(13) 0.0187(4) Uani 1 1 d . . . H10 H 0.371(2) 0.1487(13) 0.4513(13) 0.031(6) Uiso 1 1 d . . . H11 H 0.083(2) 0.0815(12) 0.5173(12) 0.027(5) Uiso 1 1 d . . . H1 H 0.421(2) 0.2412(13) 0.7468(12) 0.029(5) Uiso 1 1 d . . . H2 H 0.120(3) 0.1394(14) 0.7086(13) 0.039(6) Uiso 1 1 d . . . H3 H 0.118(2) 0.3418(12) 0.7094(12) 0.022(5) Uiso 1 1 d . . . H4 H 0.406(2) 0.4120(12) 0.6405(13) 0.027(6) Uiso 1 1 d . . . H5 H 0.578(2) 0.2459(15) 0.5868(12) 0.037(5) Uiso 1 1 d . . . H6 H 0.411(2) 0.0865(12) 0.6305(13) 0.029(6) Uiso 1 1 d . . . H9 H 0.366(2) 0.3501(13) 0.4579(13) 0.032(6) Uiso 1 1 d . . . H12 H 0.066(2) 0.2541(14) 0.4163(12) 0.030(5) Uiso 1 1 d . . . H7 H -0.098(2) 0.2449(14) 0.5717(11) 0.027(5) Uiso 1 1 d . . . H8 H 0.075(2) 0.4098(12) 0.5292(12) 0.025(5) Uiso 1 1 d . . . 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 Li1 0.038(2) 0.0284(17) 0.030(2) -0.0025(18) 0.0037(16) -0.0049(14) Li2 0.040(2) 0.0361(19) 0.044(3) 0.004(2) 0.0072(17) 0.0016(16) N1 0.0271(10) 0.0278(11) 0.0321(11) 0.0027(9) 0.0067(8) -0.0031(8) N2 0.0348(12) 0.0402(13) 0.0294(12) 0.0041(10) 0.0055(9) 0.0031(10) N3 0.0407(13) 0.0424(14) 0.0322(12) -0.0037(10) 0.0074(10) 0.0070(10) N4 0.0299(10) 0.0264(11) 0.0267(11) -0.0057(8) -0.0003(8) 0.0014(9) N5 0.0314(8) 0.0358(7) 0.0253(9) -0.0034(11) 0.0082(6) -0.0040(12) N6 0.0339(11) 0.0304(12) 0.0384(12) -0.0060(9) 0.0134(9) 0.0017(9) N7 0.0400(12) 0.0261(11) 0.0270(11) 0.0076(9) 0.0008(9) -0.0004(9) B1 0.0173(9) 0.0130(11) 0.0144(10) 0.0016(13) 0.0013(7) 0.0033(13) B2 0.0179(15) 0.0101(13) 0.0194(14) 0.0016(10) 0.0023(11) 0.0004(11) B3 0.0202(15) 0.0141(14) 0.0152(13) 0.0019(11) 0.0077(11) 0.0002(11) B4 0.0200(15) 0.0165(14) 0.0147(14) -0.0004(11) 0.0029(11) -0.0005(11) B5 0.0156(9) 0.0176(10) 0.0173(10) 0.0005(14) 0.0030(7) 0.0036(16) B6 0.0170(15) 0.0126(13) 0.0156(14) -0.0042(11) 0.0009(11) 0.0020(11) B7 0.0164(9) 0.0176(11) 0.0206(11) 0.0013(14) 0.0006(7) -0.0109(15) B8 0.0202(16) 0.0189(14) 0.0170(14) 0.0010(12) 0.0015(11) 0.0079(12) B9 0.0257(19) 0.0174(17) 0.0180(15) 0.0028(12) 0.0054(13) -0.0021(14) B10 0.0149(16) 0.0223(18) 0.0135(14) -0.0017(12) 0.0021(12) 0.0010(13) B11 0.0173(15) 0.0134(13) 0.0187(14) -0.0031(12) 0.0001(11) 0.0048(12) B12 0.0195(9) 0.0201(10) 0.0154(10) -0.0040(15) -0.0012(8) 0.0049(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 Li1 N3 2.082(4) . ? Li1 N2 2.095(4) . ? Li1 N4 2.095(4) . ? Li1 N1 2.096(4) . ? Li2 N7 2.038(5) . ? Li2 N5 2.045(4) . ? Li2 N6 2.048(5) . ? N1 H1A 0.9100 . ? N1 H1B 0.9100 . ? N1 H1C 0.9100 . ? N2 H2A 0.9100 . ? N2 H2B 0.9100 . ? N2 H2C 0.9100 . ? N3 H3A 0.9100 . ? N3 H3B 0.9100 . ? N3 H3C 0.9100 . ? N4 H4A 0.9100 . ? N4 H4B 0.9100 . ? N4 H4C 0.9100 . ? N5 H5A 0.9100 . ? N5 H5B 0.9100 . ? N5 H5C 0.9100 . ? N6 H6A 0.9100 . ? N6 H6B 0.9100 . ? N6 H6C 0.9100 . ? N7 H7A 0.9100 . ? N7 H7B 0.9100 . ? N7 H7C 0.9100 . ? B1 B3 1.779(3) . ? B1 B4 1.781(4) . ? B1 B5 1.781(2) . ? B1 B6 1.783(3) . ? B1 B2 1.786(3) . ? B1 H1 1.093(19) . ? B2 B7 1.774(3) . ? B2 B11 1.775(4) . ? B2 B3 1.776(3) . ? B2 B6 1.785(4) . ? B2 H2 1.17(2) . ? B3 B7 1.777(3) . ? B3 B8 1.781(4) . ? B3 B4 1.782(4) . ? B3 H3 1.098(18) . ? B4 B9 1.781(4) . ? B4 B8 1.787(3) . ? B4 B5 1.791(4) . ? B4 H4 1.170(17) . ? B5 B10 1.772(3) . ? B5 B6 1.773(4) . ? B5 B9 1.784(4) . ? B5 H5 1.066(19) . ? B6 B10 1.776(3) . ? B6 B11 1.782(3) . ? B6 H6 1.096(17) . ? B7 B8 1.774(4) . ? B7 B11 1.777(4) . ? B7 B12 1.785(2) . ? B7 H7 1.127(17) . ? B8 B9 1.773(4) . ? B8 B12 1.776(4) . ? B8 H8 1.154(17) . ? B9 B10 1.777(3) . ? B9 B12 1.782(4) . ? B9 H9 1.093(19) . ? B10 B12 1.784(3) . ? B10 B11 1.788(4) . ? B10 H10 1.145(19) . ? B11 B12 1.782(4) . ? B11 H11 1.189(18) . ? B12 H12 1.086(19) . ? 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 N3 Li1 N2 119.71(16) . . ? N3 Li1 N4 97.77(18) . . ? N2 Li1 N4 121.6(2) . . ? N3 Li1 N1 120.7(2) . . ? N2 Li1 N1 96.39(18) . . ? N4 Li1 N1 100.68(14) . . ? N7 Li2 N5 111.2(2) . . ? N7 Li2 N6 109.97(16) . . ? N5 Li2 N6 111.7(2) . . ? Li1 N1 H1A 109.5 . . ? Li1 N1 H1B 109.5 . . ? H1A N1 H1B 109.5 . . ? Li1 N1 H1C 109.5 . . ? H1A N1 H1C 109.5 . . ? H1B N1 H1C 109.5 . . ? Li1 N2 H2A 109.5 . . ? Li1 N2 H2B 109.5 . . ? H2A N2 H2B 109.5 . . ? Li1 N2 H2C 109.5 . . ? H2A N2 H2C 109.5 . . ? H2B N2 H2C 109.5 . . ? Li1 N3 H3A 109.5 . . ? Li1 N3 H3B 109.5 . . ? H3A N3 H3B 109.5 . . ? Li1 N3 H3C 109.5 . . ? H3A N3 H3C 109.5 . . ? H3B N3 H3C 109.5 . . ? Li1 N4 H4A 109.5 . . ? Li1 N4 H4B 109.5 . . ? H4A N4 H4B 109.5 . . ? Li1 N4 H4C 109.5 . . ? H4A N4 H4C 109.5 . . ? H4B N4 H4C 109.5 . . ? Li2 N5 H5A 109.5 . . ? Li2 N5 H5B 109.5 . . ? H5A N5 H5B 109.5 . . ? Li2 N5 H5C 109.5 . . ? H5A N5 H5C 109.5 . . ? H5B N5 H5C 109.5 . . ? Li2 N6 H6A 109.5 . . ? Li2 N6 H6B 109.5 . . ? H6A N6 H6B 109.5 . . ? Li2 N6 H6C 109.5 . . ? H6A N6 H6C 109.5 . . ? H6B N6 H6C 109.5 . . ? Li2 N7 H7A 109.5 . . ? Li2 N7 H7B 109.5 . . ? H7A N7 H7B 109.5 . . ? Li2 N7 H7C 109.5 . . ? H7A N7 H7C 109.5 . . ? H7B N7 H7C 109.5 . . ? B3 B1 B4 60.06(14) . . ? B3 B1 B5 108.10(17) . . ? B4 B1 B5 60.34(14) . . ? B3 B1 B6 107.79(16) . . ? B4 B1 B6 108.01(14) . . ? B5 B1 B6 59.66(14) . . ? B3 B1 B2 59.74(11) . . ? B4 B1 B2 107.91(16) . . ? B5 B1 B2 107.78(17) . . ? B6 B1 B2 60.03(14) . . ? B3 B1 H1 120.1(10) . . ? B4 B1 H1 123.2(10) . . ? B5 B1 H1 124.4(9) . . ? B6 B1 H1 121.9(10) . . ? B2 B1 H1 119.2(10) . . ? B7 B2 B11 60.10(14) . . ? B7 B2 B3 60.10(15) . . ? B11 B2 B3 108.13(19) . . ? B7 B2 B6 108.07(17) . . ? B11 B2 B6 60.07(14) . . ? B3 B2 B6 107.8(2) . . ? B7 B2 B1 108.10(17) . . ? B11 B2 B1 108.09(17) . . ? B3 B2 B1 59.94(15) . . ? B6 B2 B1 59.88(14) . . ? B7 B2 H2 124.1(11) . . ? B11 B2 H2 122.3(10) . . ? B3 B2 H2 122.6(10) . . ? B6 B2 H2 119.7(10) . . ? B1 B2 H2 119.7(11) . . ? B2 B3 B7 59.91(16) . . ? B2 B3 B1 60.33(16) . . ? B7 B3 B1 108.27(19) . . ? B2 B3 B8 107.75(19) . . ? B7 B3 B8 59.82(14) . . ? B1 B3 B8 108.02(17) . . ? B2 B3 B4 108.4(2) . . ? B7 B3 B4 108.32(16) . . ? B1 B3 B4 60.04(14) . . ? B8 B3 B4 60.20(14) . . ? B2 B3 H3 121.5(10) . . ? B7 B3 H3 121.4(10) . . ? B1 B3 H3 121.8(10) . . ? B8 B3 H3 121.8(10) . . ? B4 B3 H3 121.7(10) . . ? B9 B4 B1 107.75(17) . . ? B9 B4 B3 107.56(17) . . ? B1 B4 B3 59.91(14) . . ? B9 B4 B8 59.61(15) . . ? B1 B4 B8 107.65(17) . . ? B3 B4 B8 59.87(14) . . ? B9 B4 B5 59.93(14) . . ? B1 B4 B5 59.83(11) . . ? B3 B4 B5 107.58(18) . . ? B8 B4 B5 107.42(16) . . ? B9 B4 H4 122.0(10) . . ? B1 B4 H4 122.7(10) . . ? B3 B4 H4 120.9(10) . . ? B8 B4 H4 120.6(9) . . ? B5 B4 H4 123.5(10) . . ? B10 B5 B6 60.12(14) . . ? B10 B5 B1 108.20(17) . . ? B6 B5 B1 60.20(14) . . ? B10 B5 B9 59.96(11) . . ? B6 B5 B9 107.89(16) . . ? B1 B5 B9 107.62(17) . . ? B10 B5 B4 107.96(16) . . ? B6 B5 B4 108.03(13) . . ? B1 B5 B4 59.83(14) . . ? B9 B5 B4 59.76(14) . . ? B10 B5 H5 119.1(11) . . ? B6 B5 H5 122.1(12) . . ? B1 B5 H5 124.6(10) . . ? B9 B5 H5 119.9(11) . . ? B4 B5 H5 123.0(12) . . ? B5 B6 B10 59.92(14) . . ? B5 B6 B11 108.28(17) . . ? B10 B6 B11 60.32(14) . . ? B5 B6 B1 60.14(11) . . ? B10 B6 B1 107.99(17) . . ? B11 B6 B1 107.94(16) . . ? B5 B6 B2 108.20(17) . . ? B10 B6 B2 107.96(17) . . ? B11 B6 B2 59.69(14) . . ? B1 B6 B2 60.08(13) . . ? B5 B6 H6 118.4(10) . . ? B10 B6 H6 121.0(11) . . ? B11 B6 H6 124.4(10) . . ? B1 B6 H6 120.4(11) . . ? B2 B6 H6 124.1(11) . . ? B2 B7 B8 108.09(15) . . ? B2 B7 B3 59.99(12) . . ? B8 B7 B3 60.18(14) . . ? B2 B7 B11 59.98(14) . . ? B8 B7 B11 107.85(13) . . ? B3 B7 B11 107.94(16) . . ? B2 B7 B12 108.09(17) . . ? B8 B7 B12 59.86(14) . . ? B3 B7 B12 108.09(16) . . ? B11 B7 B12 60.02(15) . . ? B2 B7 H7 121.5(10) . . ? B8 B7 H7 122.5(11) . . ? B3 B7 H7 122.7(10) . . ? B11 B7 H7 120.7(11) . . ? B12 B7 H7 121.2(9) . . ? B9 B8 B7 108.43(17) . . ? B9 B8 B12 60.29(14) . . ? B7 B8 B12 60.38(11) . . ? B9 B8 B3 107.95(17) . . ? B7 B8 B3 60.00(14) . . ? B12 B8 B3 108.36(18) . . ? B9 B8 B4 60.03(14) . . ? B7 B8 B4 108.24(17) . . ? B12 B8 B4 108.52(16) . . ? B3 B8 B4 59.93(15) . . ? B9 B8 H8 122.5(10) . . ? B7 B8 H8 119.5(9) . . ? B12 B8 H8 119.7(9) . . ? B3 B8 H8 122.1(10) . . ? B4 B8 H8 123.7(9) . . ? B8 B9 B10 108.0(2) . . ? B8 B9 B4 60.36(14) . . ? B10 B9 B4 108.19(19) . . ? B8 B9 B12 59.93(14) . . ? B10 B9 B12 60.17(16) . . ? B4 B9 B12 108.49(18) . . ? B8 B9 B5 108.31(17) . . ? B10 B9 B5 59.70(15) . . ? B4 B9 B5 60.31(14) . . ? B12 B9 B5 108.11(19) . . ? B8 B9 H9 121.0(11) . . ? B10 B9 H9 121.7(10) . . ? B4 B9 H9 122.1(11) . . ? B12 B9 H9 120.4(11) . . ? B5 B9 H9 122.7(11) . . ? B5 B10 B6 59.96(14) . . ? B5 B10 B9 60.34(16) . . ? B6 B10 B9 108.06(19) . . ? B5 B10 B12 108.53(18) . . ? B6 B10 B12 108.12(17) . . ? B9 B10 B12 60.06(17) . . ? B5 B10 B11 108.06(17) . . ? B6 B10 B11 60.01(14) . . ? B9 B10 B11 107.8(2) . . ? B12 B10 B11 59.85(14) . . ? B5 B10 H10 122.1(10) . . ? B6 B10 H10 121.1(10) . . ? B9 B10 H10 122.7(10) . . ? B12 B10 H10 121.4(10) . . ? B11 B10 H10 120.8(10) . . ? B2 B11 B7 59.92(13) . . ? B2 B11 B12 108.19(16) . . ? B7 B11 B12 60.21(11) . . ? B2 B11 B6 60.24(14) . . ? B7 B11 B6 108.06(16) . . ? B12 B11 B6 107.94(17) . . ? B2 B11 B10 107.88(17) . . ? B7 B11 B10 107.95(17) . . ? B12 B11 B10 59.98(13) . . ? B6 B11 B10 59.66(14) . . ? B2 B11 H11 125.8(10) . . ? B7 B11 H11 124.6(9) . . ? B12 B11 H11 119.2(9) . . ? B6 B11 H11 121.2(9) . . ? B10 B11 H11 117.5(10) . . ? B8 B12 B11 107.57(14) . . ? B8 B12 B9 59.78(15) . . ? B11 B12 B9 107.78(16) . . ? B8 B12 B10 107.55(16) . . ? B11 B12 B10 60.17(15) . . ? B9 B12 B10 59.76(11) . . ? B8 B12 B7 59.76(14) . . ? B11 B12 B7 59.77(15) . . ? B9 B12 B7 107.53(17) . . ? B10 B12 B7 107.75(17) . . ? B8 B12 H12 120.2(11) . . ? B11 B12 H12 124.9(11) . . ? B9 B12 H12 118.7(10) . . ? B10 B12 H12 121.5(10) . . ? B7 B12 H12 124.2(9) . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.383 _refine_diff_density_min -0.379 _refine_diff_density_rms 0.076