Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_section_exptl_prep ; (type here to add preparation details) ; #=================================================================== #=================================================================== # 1. SUBMISSION DETAILS #=================================================================== # Name and address of author for X-ray correspondence _publ_contact_author_name 'Reiner Anwander' _publ_contact_author_address ; Department of Chemistry University of Bergen Realfagbygget Allegaten 41 Bergen 5007 NORWAY ; _publ_contact_author_email REINER.ANWANDER@KJ.UIB.NO _publ_contact_letter # Include date of submission ; ; #=================================================================== # 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY) #=================================================================== #=================================================================== # 3. TITLE AND AUTHOR LIST #=================================================================== _publ_section_title ; Mono-Phosphacyclopentadienyl Bis(tetramethylaluminate) Lanthanide Complexes ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address _publ_author_footnote 'E.Le Roux' ; Department of Chemistry, University of Bergen, All\'egaten 41, N-5007 Bergen, Norway ; . 'Francois Nief' ; D\'epartement de Chimie, Laboratoire H\'et\'eroelements et Coordination, UMR CNRS 7653, DCPH \'Ecole Polytechnique, Route de Saclay, F-91128 Palaiseau cedex, France ; . K.W.Tornroos ; Department of Chemistry, University of Bergen, All\'egaten 41, N-5007 Bergen, Norway ; . 'Florian Jaroschik' . . R.Anwander ; Department of Chemistry, University of Bergen, All\'egaten 41, N-5007 Bergen, Norway ; . #Project name EX81 Prepared by KWT May 2007 data_Compound1a _database_code_depnum_ccdc_archive 'CCDC 647978' _audit_update_record ; 2007-05-18 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C32 H72 Al4 La2 P2' _chemical_formula_sum 'C32 H72 Al4 La2 P2' _chemical_formula_weight 904.58 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' Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' La La -0.2871 2.4523 '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' _symmetry_space_group_name_HALL '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.7193(2) _cell_length_b 9.9429(3) _cell_length_c 13.2018(3) _cell_angle_alpha 90.35(1) _cell_angle_beta 108.52(1) _cell_angle_gamma 115.36(1) _cell_volume 1078.00(14) _cell_formula_units_Z 1 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 17164 _cell_measurement_theta_min 2.30 _cell_measurement_theta_max 20.17 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.393 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 460 _exptl_absorpt_coefficient_mu 2.129 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.40546 _exptl_absorpt_correction_T_max 0.77883 _exptl_absorpt_process_details ; Bruker AXS (2003). SHELXTL. Version 6.14. Bruker AXS Inc., Madison, Wisconsin, USA. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker-AXS SMART 2K CCD' _diffrn_measurement_method 'omega scans in four \f settings' _diffrn_detector_area_resol_mean '48 \um' _diffrn_standards_number 523 _diffrn_standards_interval_count 1 _diffrn_standards_interval_time 28h _diffrn_standards_decay_% 0 _diffrn_reflns_number 18428 _diffrn_reflns_av_R_equivalents 0.0138 _diffrn_reflns_av_sigmaI/netI 0.0138 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.30 _diffrn_reflns_theta_max 30.18 _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 30.18 _diffrn_measured_fraction_theta_full 0.997 _reflns_number_total 6370 _reflns_number_gt 6176 _reflns_threshold_expression I>2\s(I) _computing_data_collection ; Bruker (1999). SMART, version 5.059, Bruker AXS Inc., Madison, Wisconsin, USA. ; _computing_cell_refinement ; Bruker (2001). SAINT, version 6.02a, Bruker AXS Inc., Madison, Wisconsin, USA. ; _computing_data_reduction ; Bruker (2001). SAINT, version 6.02a, Bruker AXS Inc., Madison, Wisconsin, USA. ; _computing_structure_solution ; Sheldrick, G. M. (1997). SHELXS97 and SHELXL97. University of G\"ottingen, Germany. ; _computing_structure_refinement ; Sheldrick, G. M. (1997). SHELXS97 and SHELXL97. University of G\"ottingen, Germany. ; _computing_molecular_graphics ; Brandenburg, K. (2005). DIAMOND. Version 3.1. Crystal Impact GbR, Bonn, Germany. ; _computing_publication_material ; Bruker AXS (2003). SHELXTL. Version 6.14. Bruker AXS Inc., Madison, Wisconsin, USA. ; _refine_special_details ; Refinement of F^2^ against ALL reflections, except for 0 0 1, which was evidently in error due to shadowing or removed during integration due to too large Lorentz functions (peak width). 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. H atoms belonging to coordinating methyl groups were refined as rigid pyramidal groups (DFIX C-H 0.98 and H-H 1.60 \%A) with U~iso~(H) set to be 1.5 times that of the parent carbon atom. The refinement allows for the threefold axis of the pyramidal rigid body to be non-parallel with the C-Al bond axis. The remaining exo methyl groups were refined as rigid pyramidal groups (AFIX 137) rotating around the Al-C bond vector with U~iso~(H) set to be 1.5 times that of the parent carbon atom. All other methyl groups were refined as rigid pyramidal groups (AFIX 137) with U~iso~(H) set to be 1.5 times that of the parent carbon atom. The largest positive residual density (0.46 e/\%A^3^) is located 0.71 \%A from atom Nd1. The largest negative residual density (-0.39 e/\%A^3^) is located 0.71 \%A from atom Nd1. COMMENT on checkCIF alerts: The A, B & C alerts (PLAT 390) all pertain to calculations of M-C-H angles of the refined coordinated methyl groups. The refinement allows for the threefold axis of the pyramidal rigid body to be non-parallel with the C-Al bond axis, which generates the alerts. This is however a bona fide structural feature of the coordinated methyl groups. ; _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^)+(0.0179P)^2^+0.2949P] 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 6370 _refine_ls_number_parameters 225 _refine_ls_number_restraints 24 _refine_ls_R_factor_all 0.0134 _refine_ls_R_factor_gt 0.0127 _refine_ls_wR_factor_ref 0.0346 _refine_ls_wR_factor_gt 0.0343 _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_restrained_S_all 1.074 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.716 _refine_diff_density_min -0.486 _refine_diff_density_rms 0.055 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 La1 La 0.554612(6) 0.485411(6) 0.324848(4) 0.01443(2) Uani 1 1 d . . . Al1 Al 0.45683(4) 0.18911(4) 0.15641(3) 0.02272(7) Uani 1 1 d . . . Al2 Al 0.93519(4) 0.70979(4) 0.34301(3) 0.02326(7) Uani 1 1 d . . . C1 C 0.45993(15) 0.18696(13) 0.31484(10) 0.0236(2) Uani 1 1 d D . . H1A H 0.4135(16) 0.0747(9) 0.3045(13) 0.035 Uiso 1 1 d D . . H1B H 0.3889(15) 0.2119(16) 0.3419(13) 0.035 Uiso 1 1 d D . . H1C H 0.5676(11) 0.2247(16) 0.3731(11) 0.035 Uiso 1 1 d D . . C2 C 0.51274(15) 0.40410(14) 0.11797(9) 0.0237(2) Uani 1 1 d D . . H2A H 0.6282(10) 0.4806(15) 0.1478(12) 0.035 Uiso 1 1 d D . . H2B H 0.4467(15) 0.4602(16) 0.1105(12) 0.035 Uiso 1 1 d D . . H2C H 0.4906(17) 0.3626(16) 0.0432(8) 0.035 Uiso 1 1 d D . . C3 C 0.63311(18) 0.14100(18) 0.15284(13) 0.0374(3) Uani 1 1 d . . . H3A H 0.5904 0.0599 0.0920 0.056 Uiso 1 1 calc R . . H3B H 0.6747 0.1083 0.2208 0.056 Uiso 1 1 calc R . . H3C H 0.7215 0.2310 0.1439 0.056 Uiso 1 1 calc R . . C4 C 0.23808(16) 0.04785(16) 0.05564(12) 0.0338(3) Uani 1 1 d . . . H4A H 0.2274 -0.0548 0.0516 0.051 Uiso 1 1 calc R . . H4B H 0.2224 0.0767 -0.0165 0.051 Uiso 1 1 calc R . . H4C H 0.1556 0.0514 0.0816 0.051 Uiso 1 1 calc R . . C5 C 0.75733(15) 0.77701(14) 0.32700(13) 0.0311(3) Uani 1 1 d D . . H5A H 0.7263(19) 0.7853(19) 0.3903(9) 0.047 Uiso 1 1 d D . . H5B H 0.6588(14) 0.7471(18) 0.2609(9) 0.047 Uiso 1 1 d D . . H5C H 0.8335(16) 0.8813(12) 0.3234(13) 0.047 Uiso 1 1 d D . . C6 C 0.85538(13) 0.48840(13) 0.36229(9) 0.0220(2) Uani 1 1 d D . . H6A H 0.9635(11) 0.4988(17) 0.3689(11) 0.033 Uiso 1 1 d D . . H6B H 0.7761(14) 0.4073(15) 0.3008(8) 0.033 Uiso 1 1 d D . . H6C H 0.8350(17) 0.4541(17) 0.4287(8) 0.033 Uiso 1 1 d D . . C7 C 1.11639(16) 0.83618(17) 0.47688(12) 0.0362(3) Uani 1 1 d . . . H7A H 1.2094 0.8158 0.4862 0.054 Uiso 1 1 calc R . . H7B H 1.0813 0.8125 0.5392 0.054 Uiso 1 1 calc R . . H7C H 1.1484 0.9430 0.4717 0.054 Uiso 1 1 calc R . . C8 C 0.9828(2) 0.7277(2) 0.20783(13) 0.0423(3) Uani 1 1 d . . . H8A H 1.0744 0.8265 0.2155 0.064 Uiso 1 1 calc R . . H8B H 0.8867 0.7176 0.1477 0.064 Uiso 1 1 calc R . . H8C H 1.0109 0.6478 0.1931 0.064 Uiso 1 1 calc R . . P1 P 0.31350(3) 0.50654(3) 0.41931(2) 0.01721(5) Uani 1 1 d . . . C9 C 0.20678(13) 0.36345(13) 0.30461(9) 0.0203(2) Uani 1 1 d . . . C10 C 0.21275(13) 0.42642(14) 0.21066(9) 0.0220(2) Uani 1 1 d . . . C11 C 0.30825(14) 0.58723(14) 0.23130(9) 0.0215(2) Uani 1 1 d . . . C12 C 0.37352(13) 0.64959(12) 0.34132(9) 0.01918(19) Uani 1 1 d . . . C13 C 0.10129(15) 0.20006(14) 0.30589(12) 0.0299(3) Uani 1 1 d . . . H13A H -0.0125 0.1810 0.2840 0.045 Uiso 1 1 calc R . . H13B H 0.1363 0.1775 0.3792 0.045 Uiso 1 1 calc R . . H13C H 0.1116 0.1354 0.2553 0.045 Uiso 1 1 calc R . . C14 C 0.10783(16) 0.33808(18) 0.09809(10) 0.0346(3) Uani 1 1 d . . . H14A H 0.0135 0.3582 0.0704 0.052 Uiso 1 1 calc R . . H14B H 0.0705 0.2300 0.1003 0.052 Uiso 1 1 calc R . . H14C H 0.1714 0.3686 0.0503 0.052 Uiso 1 1 calc R . . C15 C 0.31943(18) 0.68029(17) 0.14144(11) 0.0312(3) Uani 1 1 d . . . H15A H 0.2183 0.6892 0.1104 0.047 Uiso 1 1 calc R . . H15B H 0.3359 0.6309 0.0850 0.047 Uiso 1 1 calc R . . H15C H 0.4113 0.7811 0.1707 0.047 Uiso 1 1 calc R . . C16 C 0.45834(16) 0.81614(14) 0.38510(11) 0.0281(2) Uani 1 1 d . . . H16A H 0.3770 0.8515 0.3805 0.042 Uiso 1 1 calc R . . H16B H 0.5243 0.8710 0.3424 0.042 Uiso 1 1 calc R . . H16C H 0.5289 0.8342 0.4609 0.042 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 La1 0.01334(3) 0.01690(3) 0.01330(3) 0.00255(2) 0.00436(2) 0.00734(2) Al1 0.02142(16) 0.02247(16) 0.02226(16) -0.00191(13) 0.00453(13) 0.01055(13) Al2 0.01653(15) 0.02577(17) 0.02556(17) 0.00426(13) 0.00875(13) 0.00698(13) C1 0.0248(5) 0.0209(5) 0.0264(5) 0.0061(4) 0.0086(4) 0.0116(4) C2 0.0255(5) 0.0289(5) 0.0172(5) 0.0037(4) 0.0080(4) 0.0126(4) C3 0.0312(6) 0.0398(7) 0.0408(8) -0.0095(6) 0.0074(6) 0.0198(6) C4 0.0270(6) 0.0297(6) 0.0341(7) -0.0056(5) 0.0026(5) 0.0095(5) C5 0.0218(5) 0.0212(5) 0.0486(8) 0.0067(5) 0.0127(5) 0.0080(4) C6 0.0178(5) 0.0270(5) 0.0214(5) 0.0026(4) 0.0062(4) 0.0109(4) C7 0.0223(6) 0.0341(7) 0.0388(7) -0.0028(6) 0.0049(5) 0.0055(5) C8 0.0376(8) 0.0562(9) 0.0367(8) 0.0166(7) 0.0219(6) 0.0181(7) P1 0.01614(11) 0.02202(12) 0.01475(11) 0.00396(9) 0.00569(9) 0.00963(10) C9 0.0140(4) 0.0232(5) 0.0214(5) 0.0014(4) 0.0048(4) 0.0074(4) C10 0.0162(4) 0.0326(6) 0.0163(5) 0.0004(4) 0.0019(4) 0.0131(4) C11 0.0212(5) 0.0313(6) 0.0184(5) 0.0088(4) 0.0074(4) 0.0173(4) C12 0.0196(5) 0.0224(5) 0.0205(5) 0.0062(4) 0.0084(4) 0.0130(4) C13 0.0191(5) 0.0247(5) 0.0384(7) 0.0013(5) 0.0088(5) 0.0043(4) C14 0.0247(6) 0.0511(8) 0.0196(6) -0.0064(5) -0.0021(5) 0.0169(6) C15 0.0375(7) 0.0467(7) 0.0243(6) 0.0188(5) 0.0144(5) 0.0295(6) C16 0.0339(6) 0.0220(5) 0.0363(7) 0.0066(5) 0.0185(5) 0.0152(5) _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 La1 C1 2.6923(12) . ? La1 C2 2.6951(12) . ? La1 C5 2.7127(13) . ? La1 C6 2.7925(11) . ? La1 C11 2.9150(11) . ? La1 C12 2.9173(10) . ? La1 C10 2.9654(11) . ? La1 C9 2.9801(11) . ? La1 P1 3.0604(3) . ? La1 P1 3.1962(3) 2_666 ? La1 Al1 3.2719(4) . ? La1 Al2 3.3283(4) . ? Al1 C4 1.9709(13) . ? Al1 C3 1.9798(14) . ? Al1 C2 2.0775(13) . ? Al1 C1 2.0825(13) . ? Al2 C8 1.9720(15) . ? Al2 C7 1.9757(14) . ? Al2 C6 2.0449(12) . ? Al2 C5 2.0589(13) . ? P1 C9 1.7619(11) . ? P1 C12 1.7642(11) . ? P1 La1 3.1961(3) 2_666 ? C9 C10 1.3992(16) . ? C9 C13 1.5084(16) . ? C10 C11 1.4335(17) . ? C10 C14 1.5080(16) . ? C11 C12 1.4011(16) . ? C11 C15 1.5114(16) . ? C12 C16 1.5073(16) . ? 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 C1 La1 C2 78.61(4) . . ? C1 La1 C5 156.14(4) . . ? C2 La1 C5 92.15(4) . . ? C1 La1 C6 81.12(4) . . ? C2 La1 C6 81.93(4) . . ? C5 La1 C6 75.79(4) . . ? C1 La1 C11 118.67(4) . . ? C2 La1 C11 85.25(3) . . ? C5 La1 C11 81.87(4) . . ? C6 La1 C11 153.70(3) . . ? C1 La1 C12 128.15(3) . . ? C2 La1 C12 112.37(3) . . ? C5 La1 C12 75.70(4) . . ? C6 La1 C12 148.44(3) . . ? C11 La1 C12 27.80(3) . . ? C1 La1 C10 90.47(4) . . ? C2 La1 C10 78.48(3) . . ? C5 La1 C10 109.37(4) . . ? C6 La1 C10 159.87(3) . . ? C11 La1 C10 28.20(3) . . ? C12 La1 C10 47.48(3) . . ? C1 La1 C9 77.45(3) . . ? C2 La1 C9 99.21(3) . . ? C5 La1 C9 126.07(4) . . ? C6 La1 C9 157.83(3) . . ? C11 La1 C9 47.38(3) . . ? C12 La1 C9 51.17(3) . . ? C10 La1 C9 27.22(3) . . ? C1 La1 P1 98.64(3) . . ? C2 La1 P1 129.62(3) . . ? C5 La1 P1 104.09(3) . . ? C6 La1 P1 148.06(2) . . ? C11 La1 P1 51.62(2) . . ? C12 La1 P1 34.22(2) . . ? C10 La1 P1 51.14(2) . . ? C9 La1 P1 33.88(2) . . ? C1 La1 P1 83.99(3) . 2_666 ? C2 La1 P1 154.68(3) . 2_666 ? C5 La1 P1 96.57(3) . 2_666 ? C6 La1 P1 77.29(2) . 2_666 ? C11 La1 P1 119.46(2) . 2_666 ? C12 La1 P1 92.83(2) . 2_666 ? C10 La1 P1 120.21(2) . 2_666 ? C9 La1 P1 94.75(2) . 2_666 ? P1 La1 P1 70.955(8) . 2_666 ? C1 La1 Al1 39.38(3) . . ? C2 La1 Al1 39.27(3) . . ? C5 La1 Al1 127.23(3) . . ? C6 La1 Al1 77.61(2) . . ? C11 La1 Al1 106.09(2) . . ? C12 La1 Al1 131.53(2) . . ? C10 La1 Al1 84.27(2) . . ? C9 La1 Al1 89.24(2) . . ? P1 La1 Al1 121.888(9) . . ? P1 La1 Al1 120.623(9) 2_666 . ? C1 La1 Al2 118.27(3) . . ? C2 La1 Al2 83.70(3) . . ? C5 La1 Al2 38.17(3) . . ? C6 La1 Al2 37.77(3) . . ? C11 La1 Al2 118.04(2) . . ? C12 La1 Al2 113.35(2) . . ? C10 La1 Al2 142.31(3) . . ? C9 La1 Al2 164.24(2) . . ? P1 La1 Al2 135.766(9) . . ? P1 La1 Al2 88.572(8) 2_666 . ? Al1 La1 Al2 102.330(9) . . ? C4 Al1 C3 114.61(6) . . ? C4 Al1 C2 108.64(6) . . ? C3 Al1 C2 107.57(6) . . ? C4 Al1 C1 109.57(6) . . ? C3 Al1 C1 106.15(6) . . ? C2 Al1 C1 110.24(5) . . ? C4 Al1 La1 127.38(4) . . ? C3 Al1 La1 118.01(4) . . ? C2 Al1 La1 55.20(3) . . ? C1 Al1 La1 55.12(3) . . ? C8 Al2 C7 116.67(7) . . ? C8 Al2 C6 107.47(7) . . ? C7 Al2 C6 108.61(6) . . ? C8 Al2 C5 107.87(7) . . ? C7 Al2 C5 105.23(6) . . ? C6 Al2 C5 110.99(5) . . ? C8 Al2 La1 117.61(5) . . ? C7 Al2 La1 125.63(5) . . ? C6 Al2 La1 56.76(3) . . ? C5 Al2 La1 54.50(4) . . ? Al1 C1 La1 85.50(4) . . ? Al1 C2 La1 85.53(4) . . ? Al2 C5 La1 87.33(5) . . ? Al2 C6 La1 85.47(4) . . ? C9 P1 C12 92.52(5) . . ? C9 P1 La1 70.56(4) . . ? C12 P1 La1 68.44(4) . . ? C9 P1 La1 134.99(4) . 2_666 ? C12 P1 La1 130.37(4) . 2_666 ? La1 P1 La1 109.044(8) . 2_666 ? C10 C9 C13 124.62(11) . . ? C10 C9 P1 110.29(8) . . ? C13 C9 P1 124.36(9) . . ? C10 C9 La1 75.80(6) . . ? C13 C9 La1 123.41(8) . . ? P1 C9 La1 75.56(4) . . ? C9 C10 C11 113.51(10) . . ? C9 C10 C14 123.16(12) . . ? C11 C10 C14 122.63(11) . . ? C9 C10 La1 76.98(6) . . ? C11 C10 La1 73.94(6) . . ? C14 C10 La1 125.03(8) . . ? C12 C11 C10 113.36(10) . . ? C12 C11 C15 123.71(11) . . ? C10 C11 C15 122.54(11) . . ? C12 C11 La1 76.19(6) . . ? C10 C11 La1 77.85(6) . . ? C15 C11 La1 119.93(8) . . ? C11 C12 C16 124.84(11) . . ? C11 C12 P1 110.24(8) . . ? C16 C12 P1 124.16(9) . . ? C11 C12 La1 76.01(6) . . ? C16 C12 La1 121.66(7) . . ? P1 C12 La1 77.33(4) . . ? 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 C1 La1 Al1 C4 88.92(7) . . . . ? C2 La1 Al1 C4 -87.64(7) . . . . ? C5 La1 Al1 C4 -118.87(7) . . . . ? C6 La1 Al1 C4 179.98(7) . . . . ? C11 La1 Al1 C4 -26.90(7) . . . . ? C12 La1 Al1 C4 -13.89(7) . . . . ? C10 La1 Al1 C4 -8.85(7) . . . . ? C9 La1 Al1 C4 17.97(7) . . . . ? P1 La1 Al1 C4 27.54(6) . . . . ? P1 La1 Al1 C4 113.04(6) 2_666 . . . ? Al2 La1 Al1 C4 -151.23(6) . . . . ? C1 La1 Al1 C3 -90.76(7) . . . . ? C2 La1 Al1 C3 92.67(7) . . . . ? C5 La1 Al1 C3 61.45(7) . . . . ? C6 La1 Al1 C3 0.30(7) . . . . ? C11 La1 Al1 C3 153.41(7) . . . . ? C12 La1 Al1 C3 166.43(7) . . . . ? C10 La1 Al1 C3 171.47(7) . . . . ? C9 La1 Al1 C3 -161.71(6) . . . . ? P1 La1 Al1 C3 -152.14(6) . . . . ? P1 La1 Al1 C3 -66.64(6) 2_666 . . . ? Al2 La1 Al1 C3 29.09(6) . . . . ? C1 La1 Al1 C2 176.57(6) . . . . ? C5 La1 Al1 C2 -31.23(6) . . . . ? C6 La1 Al1 C2 -92.37(5) . . . . ? C11 La1 Al1 C2 60.74(5) . . . . ? C12 La1 Al1 C2 73.75(5) . . . . ? C10 La1 Al1 C2 78.80(5) . . . . ? C9 La1 Al1 C2 105.62(5) . . . . ? P1 La1 Al1 C2 115.18(4) . . . . ? P1 La1 Al1 C2 -159.31(4) 2_666 . . . ? Al2 La1 Al1 C2 -63.59(4) . . . . ? C2 La1 Al1 C1 -176.57(6) . . . . ? C5 La1 Al1 C1 152.21(5) . . . . ? C6 La1 Al1 C1 91.06(5) . . . . ? C11 La1 Al1 C1 -115.82(5) . . . . ? C12 La1 Al1 C1 -102.81(5) . . . . ? C10 La1 Al1 C1 -97.77(5) . . . . ? C9 La1 Al1 C1 -70.95(5) . . . . ? P1 La1 Al1 C1 -61.38(4) . . . . ? P1 La1 Al1 C1 24.12(4) 2_666 . . . ? Al2 La1 Al1 C1 119.85(4) . . . . ? C1 La1 Al2 C8 82.07(7) . . . . ? C2 La1 Al2 C8 8.63(7) . . . . ? C5 La1 Al2 C8 -93.00(9) . . . . ? C6 La1 Al2 C8 93.57(8) . . . . ? C11 La1 Al2 C8 -72.56(7) . . . . ? C12 La1 Al2 C8 -103.06(7) . . . . ? C10 La1 Al2 C8 -53.24(7) . . . . ? C9 La1 Al2 C8 -93.00(10) . . . . ? P1 La1 Al2 C8 -135.10(6) . . . . ? P1 La1 Al2 C8 164.48(6) 2_666 . . . ? Al1 La1 Al2 C8 43.40(6) . . . . ? C1 La1 Al2 C7 -101.48(7) . . . . ? C2 La1 Al2 C7 -174.93(7) . . . . ? C5 La1 Al2 C7 83.44(8) . . . . ? C6 La1 Al2 C7 -89.99(7) . . . . ? C11 La1 Al2 C7 103.88(7) . . . . ? C12 La1 Al2 C7 73.39(7) . . . . ? C10 La1 Al2 C7 123.20(7) . . . . ? C9 La1 Al2 C7 83.44(10) . . . . ? P1 La1 Al2 C7 41.35(6) . . . . ? P1 La1 Al2 C7 -19.08(6) 2_666 . . . ? Al1 La1 Al2 C7 -140.15(6) . . . . ? C1 La1 Al2 C6 -11.50(5) . . . . ? C2 La1 Al2 C6 -84.94(5) . . . . ? C5 La1 Al2 C6 173.43(7) . . . . ? C11 La1 Al2 C6 -166.13(5) . . . . ? C12 La1 Al2 C6 163.38(5) . . . . ? C10 La1 Al2 C6 -146.81(5) . . . . ? C9 La1 Al2 C6 173.43(9) . . . . ? P1 La1 Al2 C6 131.33(4) . . . . ? P1 La1 Al2 C6 70.91(4) 2_666 . . . ? Al1 La1 Al2 C6 -50.17(4) . . . . ? C1 La1 Al2 C5 175.07(6) . . . . ? C2 La1 Al2 C5 101.63(6) . . . . ? C6 La1 Al2 C5 -173.43(7) . . . . ? C11 La1 Al2 C5 20.44(6) . . . . ? C12 La1 Al2 C5 -10.05(6) . . . . ? C10 La1 Al2 C5 39.76(7) . . . . ? C9 La1 Al2 C5 0.00(10) . . . . ? P1 La1 Al2 C5 -42.10(6) . . . . ? P1 La1 Al2 C5 -102.52(6) 2_666 . . . ? Al1 La1 Al2 C5 136.40(6) . . . . ? C4 Al1 C1 La1 -122.52(5) . . . . ? C3 Al1 C1 La1 113.21(5) . . . . ? C2 Al1 C1 La1 -3.01(5) . . . . ? C2 La1 C1 Al1 2.22(4) . . . . ? C5 La1 C1 Al1 -66.63(11) . . . . ? C6 La1 C1 Al1 -81.26(4) . . . . ? C11 La1 C1 Al1 80.31(5) . . . . ? C12 La1 C1 Al1 111.83(4) . . . . ? C10 La1 C1 Al1 80.37(4) . . . . ? C9 La1 C1 Al1 104.46(4) . . . . ? P1 La1 C1 Al1 131.07(3) . . . . ? P1 La1 C1 Al1 -159.29(4) 2_666 . . . ? Al2 La1 C1 Al1 -74.17(4) . . . . ? C4 Al1 C2 La1 123.08(5) . . . . ? C3 Al1 C2 La1 -112.32(5) . . . . ? C1 Al1 C2 La1 3.00(5) . . . . ? C1 La1 C2 Al1 -2.22(4) . . . . ? C5 La1 C2 Al1 155.60(4) . . . . ? C6 La1 C2 Al1 80.29(4) . . . . ? C11 La1 C2 Al1 -122.74(4) . . . . ? C12 La1 C2 Al1 -128.99(4) . . . . ? C10 La1 C2 Al1 -95.06(4) . . . . ? C9 La1 C2 Al1 -77.31(4) . . . . ? P1 La1 C2 Al1 -94.07(4) . . . . ? P1 La1 C2 Al1 45.31(8) 2_666 . . . ? Al2 La1 C2 Al1 118.33(4) . . . . ? C8 Al2 C5 La1 111.60(6) . . . . ? C7 Al2 C5 La1 -123.19(6) . . . . ? C6 Al2 C5 La1 -5.88(6) . . . . ? C1 La1 C5 Al2 -10.78(14) . . . . ? C2 La1 C5 Al2 -76.97(5) . . . . ? C6 La1 C5 Al2 4.15(4) . . . . ? C11 La1 C5 Al2 -161.86(5) . . . . ? C12 La1 C5 Al2 170.48(6) . . . . ? C10 La1 C5 Al2 -155.51(4) . . . . ? C9 La1 C5 Al2 180.00(3) . . . . ? P1 La1 C5 Al2 151.17(4) . . . . ? P1 La1 C5 Al2 79.22(5) 2_666 . . . ? Al1 La1 C5 Al2 -57.80(6) . . . . ? C8 Al2 C6 La1 -112.01(6) . . . . ? C7 Al2 C6 La1 120.95(5) . . . . ? C5 Al2 C6 La1 5.73(6) . . . . ? C1 La1 C6 Al2 169.77(4) . . . . ? C2 La1 C6 Al2 90.12(4) . . . . ? C5 La1 C6 Al2 -4.18(4) . . . . ? C11 La1 C6 Al2 28.51(9) . . . . ? C12 La1 C6 Al2 -30.12(8) . . . . ? C10 La1 C6 Al2 103.48(10) . . . . ? C9 La1 C6 Al2 -175.28(7) . . . . ? P1 La1 C6 Al2 -98.11(5) . . . . ? P1 La1 C6 Al2 -104.44(3) 2_666 . . . ? Al1 La1 C6 Al2 129.82(4) . . . . ? C1 La1 P1 C9 -51.63(5) . . . . ? C2 La1 P1 C9 30.70(5) . . . . ? C5 La1 P1 C9 135.65(5) . . . . ? C6 La1 P1 C9 -138.70(6) . . . . ? C11 La1 P1 C9 68.28(5) . . . . ? C12 La1 P1 C9 100.93(6) . . . . ? C10 La1 P1 C9 31.94(5) . . . . ? P1 La1 P1 C9 -132.17(4) 2_666 . . . ? Al1 La1 P1 C9 -17.34(4) . . . . ? Al2 La1 P1 C9 160.93(4) . . . . ? C1 La1 P1 C12 -152.56(5) . . . . ? C2 La1 P1 C12 -70.23(5) . . . . ? C5 La1 P1 C12 34.72(5) . . . . ? C6 La1 P1 C12 120.37(6) . . . . ? C11 La1 P1 C12 -32.65(5) . . . . ? C10 La1 P1 C12 -68.99(5) . . . . ? C9 La1 P1 C12 -100.93(6) . . . . ? P1 La1 P1 C12 126.90(4) 2_666 . . . ? Al1 La1 P1 C12 -118.27(4) . . . . ? Al2 La1 P1 C12 60.00(4) . . . . ? C1 La1 P1 La1 80.54(3) . . . 2_666 ? C2 La1 P1 La1 162.87(3) . . . 2_666 ? C5 La1 P1 La1 -92.18(3) . . . 2_666 ? C6 La1 P1 La1 -6.53(5) . . . 2_666 ? C11 La1 P1 La1 -159.55(3) . . . 2_666 ? C12 La1 P1 La1 -126.90(4) . . . 2_666 ? C10 La1 P1 La1 164.11(3) . . . 2_666 ? C9 La1 P1 La1 132.17(4) . . . 2_666 ? P1 La1 P1 La1 0.0 2_666 . . 2_666 ? Al1 La1 P1 La1 114.828(10) . . . 2_666 ? Al2 La1 P1 La1 -66.898(14) . . . 2_666 ? C12 P1 C9 C10 -2.51(8) . . . . ? La1 P1 C9 C10 -68.58(7) . . . . ? La1 P1 C9 C10 -166.42(6) 2_666 . . . ? C12 P1 C9 C13 -173.08(10) . . . . ? La1 P1 C9 C13 120.84(10) . . . . ? La1 P1 C9 C13 23.00(12) 2_666 . . . ? C12 P1 C9 La1 66.07(4) . . . . ? La1 P1 C9 La1 -97.84(4) 2_666 . . . ? C1 La1 C9 C10 -116.82(7) . . . . ? C2 La1 C9 C10 -40.76(7) . . . . ? C5 La1 C9 C10 58.74(8) . . . . ? C6 La1 C9 C10 -131.96(9) . . . . ? C11 La1 C9 C10 33.98(7) . . . . ? C12 La1 C9 C10 70.61(7) . . . . ? P1 La1 C9 C10 115.76(8) . . . . ? P1 La1 C9 C10 160.42(7) 2_666 . . . ? Al1 La1 C9 C10 -78.91(7) . . . . ? Al2 La1 C9 C10 58.74(12) . . . . ? C1 La1 C9 C13 5.54(9) . . . . ? C2 La1 C9 C13 81.59(10) . . . . ? C5 La1 C9 C13 -178.91(9) . . . . ? C6 La1 C9 C13 -9.61(15) . . . . ? C11 La1 C9 C13 156.33(11) . . . . ? C12 La1 C9 C13 -167.03(11) . . . . ? C10 La1 C9 C13 122.35(13) . . . . ? P1 La1 C9 C13 -121.89(11) . . . . ? P1 La1 C9 C13 -77.22(9) 2_666 . . . ? Al1 La1 C9 C13 43.45(9) . . . . ? Al2 La1 C9 C13 -178.91(7) . . . . ? C1 La1 C9 P1 127.43(5) . . . . ? C2 La1 C9 P1 -156.52(4) . . . . ? C5 La1 C9 P1 -57.02(6) . . . . ? C6 La1 C9 P1 112.28(8) . . . . ? C11 La1 C9 P1 -81.78(5) . . . . ? C12 La1 C9 P1 -45.14(4) . . . . ? C10 La1 C9 P1 -115.76(8) . . . . ? P1 La1 C9 P1 44.67(4) 2_666 . . . ? Al1 La1 C9 P1 165.34(4) . . . . ? Al2 La1 C9 P1 -57.02(10) . . . . ? C13 C9 C10 C11 173.19(11) . . . . ? P1 C9 C10 C11 2.64(12) . . . . ? La1 C9 C10 C11 -65.78(8) . . . . ? C13 C9 C10 C14 2.52(18) . . . . ? P1 C9 C10 C14 -168.03(9) . . . . ? La1 C9 C10 C14 123.55(11) . . . . ? C13 C9 C10 La1 -121.03(11) . . . . ? P1 C9 C10 La1 68.42(6) . . . . ? C1 La1 C10 C9 60.59(7) . . . . ? C2 La1 C10 C9 138.87(7) . . . . ? C5 La1 C10 C9 -132.91(7) . . . . ? C6 La1 C10 C9 125.37(10) . . . . ? C11 La1 C10 C9 -119.52(10) . . . . ? C12 La1 C10 C9 -85.58(7) . . . . ? P1 La1 C10 C9 -40.15(6) . . . . ? P1 La1 C10 C9 -22.73(8) 2_666 . . . ? Al1 La1 C10 C9 99.55(7) . . . . ? Al2 La1 C10 C9 -157.68(5) . . . . ? C1 La1 C10 C11 -179.89(7) . . . . ? C2 La1 C10 C11 -101.61(7) . . . . ? C5 La1 C10 C11 -13.39(8) . . . . ? C6 La1 C10 C11 -115.11(10) . . . . ? C12 La1 C10 C11 33.94(6) . . . . ? C9 La1 C10 C11 119.52(10) . . . . ? P1 La1 C10 C11 79.37(6) . . . . ? P1 La1 C10 C11 96.79(6) 2_666 . . . ? Al1 La1 C10 C11 -140.93(6) . . . . ? Al2 La1 C10 C11 -38.16(8) . . . . ? C1 La1 C10 C14 -60.98(11) . . . . ? C2 La1 C10 C14 17.30(11) . . . . ? C5 La1 C10 C14 105.52(11) . . . . ? C6 La1 C10 C14 3.80(18) . . . . ? C11 La1 C10 C14 118.91(14) . . . . ? C12 La1 C10 C14 152.85(13) . . . . ? C9 La1 C10 C14 -121.57(14) . . . . ? P1 La1 C10 C14 -161.72(12) . . . . ? P1 La1 C10 C14 -144.30(10) 2_666 . . . ? Al1 La1 C10 C14 -22.02(11) . . . . ? Al2 La1 C10 C14 80.75(12) . . . . ? C9 C10 C11 C12 -1.36(14) . . . . ? C14 C10 C11 C12 169.36(11) . . . . ? La1 C10 C11 C12 -68.97(8) . . . . ? C9 C10 C11 C15 -174.49(10) . . . . ? C14 C10 C11 C15 -3.76(17) . . . . ? La1 C10 C11 C15 117.91(11) . . . . ? C9 C10 C11 La1 67.61(8) . . . . ? C14 C10 C11 La1 -121.67(11) . . . . ? C1 La1 C11 C12 118.20(7) . . . . ? C2 La1 C11 C12 -167.54(7) . . . . ? C5 La1 C11 C12 -74.68(7) . . . . ? C6 La1 C11 C12 -106.62(9) . . . . ? C10 La1 C11 C12 118.07(10) . . . . ? C9 La1 C11 C12 85.32(7) . . . . ? P1 La1 C11 C12 40.59(6) . . . . ? P1 La1 C11 C12 18.30(7) 2_666 . . . ? Al1 La1 C11 C12 158.81(6) . . . . ? Al2 La1 C11 C12 -87.27(7) . . . . ? C1 La1 C11 C10 0.13(8) . . . . ? C2 La1 C11 C10 74.39(7) . . . . ? C5 La1 C11 C10 167.25(7) . . . . ? C6 La1 C11 C10 135.31(8) . . . . ? C12 La1 C11 C10 -118.07(10) . . . . ? C9 La1 C11 C10 -32.75(6) . . . . ? P1 La1 C11 C10 -77.48(6) . . . . ? P1 La1 C11 C10 -99.77(6) 2_666 . . . ? Al1 La1 C11 C10 40.74(7) . . . . ? Al2 La1 C11 C10 154.66(6) . . . . ? C1 La1 C11 C15 -120.60(10) . . . . ? C2 La1 C11 C15 -46.34(10) . . . . ? C5 La1 C11 C15 46.52(10) . . . . ? C6 La1 C11 C15 14.58(14) . . . . ? C12 La1 C11 C15 121.20(13) . . . . ? C10 La1 C11 C15 -120.73(13) . . . . ? C9 La1 C11 C15 -153.48(11) . . . . ? P1 La1 C11 C15 161.79(11) . . . . ? P1 La1 C11 C15 139.50(9) 2_666 . . . ? Al1 La1 C11 C15 -79.99(10) . . . . ? Al2 La1 C11 C15 33.93(10) . . . . ? C10 C11 C12 C16 -170.96(10) . . . . ? C15 C11 C12 C16 2.08(18) . . . . ? La1 C11 C12 C16 119.05(11) . . . . ? C10 C11 C12 P1 -0.58(12) . . . . ? C15 C11 C12 P1 172.46(9) . . . . ? La1 C11 C12 P1 -70.56(6) . . . . ? C10 C11 C12 La1 69.99(8) . . . . ? C15 C11 C12 La1 -116.98(11) . . . . ? C9 P1 C12 C11 1.76(8) . . . . ? La1 P1 C12 C11 69.69(7) . . . . ? La1 P1 C12 C11 166.85(6) 2_666 . . . ? C9 P1 C12 C16 172.22(10) . . . . ? La1 P1 C12 C16 -119.85(10) . . . . ? La1 P1 C12 C16 -22.69(12) 2_666 . . . ? C9 P1 C12 La1 -67.94(4) . . . . ? La1 P1 C12 La1 97.16(3) 2_666 . . . ? C1 La1 C12 C11 -79.53(8) . . . . ? C2 La1 C12 C11 13.45(8) . . . . ? C5 La1 C12 C11 99.83(7) . . . . ? C6 La1 C12 C11 125.78(8) . . . . ? C10 La1 C12 C11 -34.46(7) . . . . ? C9 La1 C12 C11 -70.29(7) . . . . ? P1 La1 C12 C11 -114.93(8) . . . . ? P1 La1 C12 C11 -164.11(6) 2_666 . . . ? Al1 La1 C12 C11 -27.64(8) . . . . ? Al2 La1 C12 C11 106.22(7) . . . . ? C1 La1 C12 C16 157.92(8) . . . . ? C2 La1 C12 C16 -109.10(9) . . . . ? C5 La1 C12 C16 -22.72(9) . . . . ? C6 La1 C12 C16 3.23(12) . . . . ? C11 La1 C12 C16 -122.55(12) . . . . ? C10 La1 C12 C16 -157.01(11) . . . . ? C9 La1 C12 C16 167.16(10) . . . . ? P1 La1 C12 C16 122.52(10) . . . . ? P1 La1 C12 C16 73.34(9) 2_666 . . . ? Al1 La1 C12 C16 -150.19(8) . . . . ? Al2 La1 C12 C16 -16.33(9) . . . . ? C1 La1 C12 P1 35.40(6) . . . . ? C2 La1 C12 P1 128.38(4) . . . . ? C5 La1 C12 P1 -145.24(5) . . . . ? C6 La1 C12 P1 -119.29(6) . . . . ? C11 La1 C12 P1 114.93(8) . . . . ? C10 La1 C12 P1 80.47(5) . . . . ? C9 La1 C12 P1 44.64(4) . . . . ? P1 La1 C12 P1 -49.18(4) 2_666 . . . ? Al1 La1 C12 P1 87.29(4) . . . . ? Al2 La1 C12 P1 -138.85(3) . . . . ? # End of Crystallographic Information File for Compound1a # Attachment 'Compound1b.cif' # Compound 1b #=================================================================== #Added by publCIF #=================================================================== #=================================================================== #Project name EX122 Prepared by KWT May 2007 data_Compound1b _database_code_depnum_ccdc_archive 'CCDC 647979' _audit_update_record ; 2007-05-18 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C16 H36 Al2 Nd P' _chemical_formula_sum 'C16 H36 Al2 Nd P' _chemical_formula_weight 457.62 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' Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_HALL '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.7933(18) _cell_length_b 16.262(2) _cell_length_c 18.559(2) _cell_angle_alpha 90.00 _cell_angle_beta 103.493(2) _cell_angle_gamma 90.00 _cell_volume 4341.4(9) _cell_formula_units_Z 8 _cell_measurement_temperature 103(2) _cell_measurement_reflns_used 24648 _cell_measurement_theta_min 2.36 _cell_measurement_theta_max 30.08 _exptl_crystal_description 'cut fragment' _exptl_crystal_colour green _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.400 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1864 _exptl_absorpt_coefficient_mu 2.538 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.43219 _exptl_absorpt_correction_T_max 0.68638 _exptl_absorpt_process_details ; Bruker AXS (2003). SHELXTL. Version 6.14. Bruker AXS Inc., Madison, Wisconsin, USA. ; _exptl_special_details ; Due to a cryostat failure the data collection was incomplete, hence rendering the data set 94.1% complete to the stated resolution. ; _diffrn_ambient_temperature 103(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker-AXS SMART 2K CCD' _diffrn_measurement_method 'omega scans in two \f settings' _diffrn_detector_area_resol_mean '48 \um' _diffrn_standards_number 49 _diffrn_standards_interval_count 1 _diffrn_standards_interval_time 15h _diffrn_standards_decay_% 0 _diffrn_reflns_number 31111 _diffrn_reflns_av_R_equivalents 0.0443 _diffrn_reflns_av_sigmaI/netI 0.0464 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.42 _diffrn_reflns_theta_max 30.07 _diffrn_measured_fraction_theta_max 0.941 _diffrn_reflns_theta_full 30.07 _diffrn_measured_fraction_theta_full 0.941 _reflns_number_total 11988 _reflns_number_gt 9945 _reflns_threshold_expression I>2\s(I) _computing_data_collection ; Bruker (1999). SMART, version 5.059, Bruker AXS Inc., Madison, Wisconsin, USA. ; _computing_cell_refinement ; Bruker (2001). SAINT, version 6.02a, Bruker AXS Inc., Madison, Wisconsin, USA. ; _computing_data_reduction ; Bruker (2001). SAINT, version 6.02a, Bruker AXS Inc., Madison, Wisconsin, USA. ; _computing_structure_solution ; Sheldrick, G. M. (1997). SHELXS97 and SHELXL97. University of G\"ottingen, Germany. ; _computing_structure_refinement ; Sheldrick, G. M. (1997). SHELXS97 and SHELXL97. University of G\"ottingen, Germany. ; _computing_molecular_graphics ; Brandenburg, K. (2005). DIAMOND. Version 3.1. Crystal Impact GbR, Bonn, Germany. ; _computing_publication_material ; Bruker AXS (2003). SHELXTL. Version 6.14. Bruker AXS Inc., Madison, Wisconsin, USA. ; _refine_special_details ; Refinement of F^2^ against ALL reflections, except for 0 1 1, 4 4 1, 4 2 1 and 6 5 3 which were evidently in error due to shadowing or removed during integration due to too large Lorentz functions (peak width). 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. H atoms belonging to coordinating methyl groups (also C7 and C24) were refined as rigid pyramidal groups (DFIX C-H 0.98 and H-H 1.60 \%A) with U~iso~(H) set to be 1.5 times that of the parent carbon atom. The refinement allows for the threefold axis of the pyramidal rigid body to be non-parallel with the C-Al bond axis. The remaining exo methyl groups were refined as rigid pyramidal groups (AFIX 137) rotating around the Al-C bond vector with U~iso~(H) set to be 1.5 times that of the parent carbon atom. All other methyl groups were refined as rigid pyramidal groups (AFIX 137) with U~iso~(H) set to be 1.5 times that of the parent carbon atom. The largest positive residual density (2.54 e/\%A^3^) is located 0.72 \%A from atom Nd2. The largest negative residual density (-2.69 e/\%A^3^) is located 0.75 \%A from atom Nd1. Compound 3, crystallizes with two structurals isomers in the asymmetric unit. The essential difference stems from the rotation of the Tmp ligands relative to the Alx-Ndx-Aly moiety. The angular difference between the two isomers is ca. 14.5(1) degrees. COMMENT on checkCIF alerts: The A alerts all pertain to calculations of M-C-H angles of the refined coordinated methyl groups. The refinement allows for the threefold axis of the pyramidal rigid body to be non-parallel with the C-Al bond axis, which generates the alerts. This is however a bona fide structural feature of the coordinated methyl groups. The DFIX card C-H 0.98 generate alerts as the standard uncertainties reported by the SHELXL refinement program are not caluclated but just represent the default s.u. set by the program for the DFIX card. ; _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^)+(0.0745P)^2^+5.5202P] 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 11988 _refine_ls_number_parameters 465 _refine_ls_number_restraints 60 _refine_ls_R_factor_all 0.0585 _refine_ls_R_factor_gt 0.0411 _refine_ls_wR_factor_ref 0.1284 _refine_ls_wR_factor_gt 0.1164 _refine_ls_goodness_of_fit_ref 1.084 _refine_ls_restrained_S_all 1.081 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 2.540 _refine_diff_density_min -2.693 _refine_diff_density_rms 0.242 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 Nd1 Nd 0.131921(12) 0.260594(11) 0.000259(9) 0.01509(6) Uani 1 1 d . . . P1 P 0.03466(7) 0.10262(6) -0.01710(6) 0.0245(2) Uani 1 1 d . . . Al1 Al 0.24459(8) 0.32861(8) 0.15683(6) 0.0239(2) Uani 1 1 d . . . C1 C 0.1022(3) 0.3036(2) 0.1300(2) 0.0234(7) Uani 1 1 d D . . H1A H 0.110(3) 0.311(2) 0.1836(6) 0.035 Uiso 1 1 d D . . H1B H 0.068(3) 0.2524(14) 0.1147(19) 0.035 Uiso 1 1 d D . . H1C H 0.067(3) 0.3501(15) 0.1043(18) 0.035 Uiso 1 1 d D . . Al2 Al 0.04807(8) 0.38306(7) -0.11160(6) 0.0221(2) Uani 1 1 d . . . Nd2 Nd 0.367746(12) 0.774246(12) 0.492983(10) 0.01571(6) Uani 1 1 d . . . P2 P 0.45566(7) 0.61552(6) 0.47994(6) 0.0246(2) Uani 1 1 d . . . C2 C 0.3007(3) 0.3120(2) 0.0646(2) 0.0224(7) Uani 1 1 d D . . H2A H 0.282(3) 0.3517(17) 0.0242(14) 0.034 Uiso 1 1 d D . . H2B H 0.311(3) 0.2583(12) 0.0440(19) 0.034 Uiso 1 1 d D . . H2C H 0.3589(17) 0.331(2) 0.0976(18) 0.034 Uiso 1 1 d D . . Al3 Al 0.25426(8) 0.85429(7) 0.34097(6) 0.0230(2) Uani 1 1 d . . . C3 C 0.3116(3) 0.2570(3) 0.2374(2) 0.0346(10) Uani 1 1 d . . . H3A H 0.3005 0.2760 0.2847 0.052 Uiso 1 1 calc R . . H3B H 0.3784 0.2590 0.2394 0.052 Uiso 1 1 calc R . . H3C H 0.2893 0.2004 0.2282 0.052 Uiso 1 1 calc R . . Al4 Al 0.44922(8) 0.88799(7) 0.61473(6) 0.0208(2) Uani 1 1 d . . . C4 C 0.2556(3) 0.4466(3) 0.1823(3) 0.0384(11) Uani 1 1 d . . . H4A H 0.2242 0.4577 0.2222 0.058 Uiso 1 1 calc R . . H4B H 0.2267 0.4793 0.1386 0.058 Uiso 1 1 calc R . . H4C H 0.3214 0.4614 0.1986 0.058 Uiso 1 1 calc R . . C5 C 0.1509(3) 0.3110(2) -0.1372(2) 0.0256(7) Uani 1 1 d D . . H5A H 0.122(3) 0.2805(19) -0.1824(13) 0.038 Uiso 1 1 d D . . H5B H 0.200(2) 0.2763(19) -0.107(2) 0.038 Uiso 1 1 d D . . H5C H 0.181(3) 0.3607(16) -0.152(2) 0.038 Uiso 1 1 d D . . C6 C -0.0435(3) 0.3106(2) -0.0727(2) 0.0238(7) Uani 1 1 d D . . H6A H -0.083(3) 0.3597(16) -0.079(2) 0.036 Uiso 1 1 d D . . H6B H -0.036(3) 0.290(2) -0.0222(9) 0.036 Uiso 1 1 d D . . H6C H -0.073(3) 0.2686(16) -0.1084(16) 0.036 Uiso 1 1 d D . . C7 C 0.1150(3) 0.4487(3) -0.0235(2) 0.0303(8) Uani 1 1 d D . . H7A H 0.070(2) 0.492(2) -0.020(2) 0.045 Uiso 1 1 d D . . H7B H 0.1689(17) 0.474(2) -0.037(2) 0.045 Uiso 1 1 d D . . H7C H 0.136(3) 0.422(3) 0.0253(13) 0.045 Uiso 1 1 d D . . C8 C -0.0179(3) 0.4440(3) -0.1993(3) 0.0399(11) Uani 1 1 d . . . H8A H -0.0697 0.4745 -0.1874 0.060 Uiso 1 1 calc R . . H8B H -0.0420 0.4053 -0.2397 0.060 Uiso 1 1 calc R . . H8C H 0.0249 0.4826 -0.2146 0.060 Uiso 1 1 calc R . . C9 C 0.1121(3) 0.1119(2) -0.07580(19) 0.0215(7) Uani 1 1 d . . . C10 C 0.2054(2) 0.1120(2) -0.03616(18) 0.0179(6) Uani 1 1 d . . . C11 C 0.2159(2) 0.1058(2) 0.04236(18) 0.0178(6) Uani 1 1 d . . . C12 C 0.1296(3) 0.1016(2) 0.06163(19) 0.0216(7) Uani 1 1 d . . . C13 C 0.0802(3) 0.1084(2) -0.1595(2) 0.0346(10) Uani 1 1 d . . . H13A H 0.0727 0.0509 -0.1755 0.052 Uiso 1 1 calc R . . H13B H 0.1267 0.1349 -0.1817 0.052 Uiso 1 1 calc R . . H13C H 0.0207 0.1371 -0.1754 0.052 Uiso 1 1 calc R . . C14 C 0.2878(3) 0.1091(2) -0.0711(2) 0.0256(7) Uani 1 1 d . . . H14A H 0.3186 0.0555 -0.0612 0.038 Uiso 1 1 calc R . . H14B H 0.3318 0.1527 -0.0499 0.038 Uiso 1 1 calc R . . H14C H 0.2667 0.1172 -0.1247 0.038 Uiso 1 1 calc R . . C15 C 0.3087(3) 0.0936(2) 0.0954(2) 0.0254(8) Uani 1 1 d . . . H15A H 0.3381 0.0437 0.0820 0.038 Uiso 1 1 calc R . . H15B H 0.2998 0.0880 0.1459 0.038 Uiso 1 1 calc R . . H15C H 0.3486 0.1411 0.0930 0.038 Uiso 1 1 calc R . . C16 C 0.1165(3) 0.0869(3) 0.1387(2) 0.0337(9) Uani 1 1 d . . . H16A H 0.1309 0.0294 0.1526 0.051 Uiso 1 1 calc R . . H16B H 0.0519 0.0986 0.1399 0.051 Uiso 1 1 calc R . . H16C H 0.1581 0.1230 0.1737 0.051 Uiso 1 1 calc R . . C17 C 0.2003(3) 0.8331(2) 0.4332(2) 0.0228(7) Uani 1 1 d D . . H17A H 0.221(3) 0.8675(18) 0.4775(13) 0.034 Uiso 1 1 d D . . H17B H 0.192(3) 0.7765(10) 0.449(2) 0.034 Uiso 1 1 d D . . H17C H 0.1417(17) 0.855(2) 0.4037(19) 0.034 Uiso 1 1 d D . . C18 C 0.3948(3) 0.8236(2) 0.3633(2) 0.0236(7) Uani 1 1 d D . . H18A H 0.386(3) 0.835(2) 0.3100(7) 0.035 Uiso 1 1 d D . . H18B H 0.425(3) 0.7693(12) 0.374(2) 0.035 Uiso 1 1 d D . . H18C H 0.437(3) 0.8653(17) 0.3912(18) 0.035 Uiso 1 1 d D . . C19 C 0.1792(3) 0.7896(3) 0.2577(2) 0.0351(9) Uani 1 1 d . . . H19A H 0.1374 0.8265 0.2235 0.053 Uiso 1 1 calc R . . H19B H 0.1424 0.7486 0.2771 0.053 Uiso 1 1 calc R . . H19C H 0.2206 0.7617 0.2314 0.053 Uiso 1 1 calc R . . C20 C 0.2498(3) 0.9736(3) 0.3220(2) 0.0340(9) Uani 1 1 d . . . H20A H 0.1849 0.9919 0.3087 0.051 Uiso 1 1 calc R . . H20B H 0.2795 0.9857 0.2812 0.051 Uiso 1 1 calc R . . H20C H 0.2828 1.0026 0.3668 0.051 Uiso 1 1 calc R . . C21 C 0.5403(3) 0.8166(2) 0.5726(2) 0.0238(7) Uani 1 1 d D . . H21A H 0.587(2) 0.8594(18) 0.5901(19) 0.036 Uiso 1 1 d D . . H21B H 0.534(3) 0.809(2) 0.5192(6) 0.036 Uiso 1 1 d D . . H21C H 0.561(3) 0.7652(12) 0.5985(18) 0.036 Uiso 1 1 d D . . C22 C 0.3426(3) 0.8150(2) 0.6317(2) 0.0244(7) Uani 1 1 d D . . H22A H 0.372(3) 0.7785(18) 0.6729(15) 0.037 Uiso 1 1 d D . . H22B H 0.2886(19) 0.787(2) 0.601(2) 0.037 Uiso 1 1 d D . . H22C H 0.320(3) 0.8646(15) 0.653(2) 0.037 Uiso 1 1 d D . . C23 C 0.5113(3) 0.9418(3) 0.7073(2) 0.0341(9) Uani 1 1 d . . . H23A H 0.5638 0.9744 0.6992 0.051 Uiso 1 1 calc R . . H23B H 0.5341 0.9001 0.7453 0.051 Uiso 1 1 calc R . . H23C H 0.4672 0.9780 0.7239 0.051 Uiso 1 1 calc R . . C24 C 0.3891(3) 0.9610(2) 0.5296(2) 0.0266(7) Uani 1 1 d D . . H24A H 0.437(2) 1.003(2) 0.531(2) 0.040 Uiso 1 1 d D . . H24B H 0.3363(17) 0.985(2) 0.546(2) 0.040 Uiso 1 1 d D . . H24C H 0.369(2) 0.941(3) 0.4787(11) 0.040 Uiso 1 1 d D . . C25 C 0.4042(3) 0.6198(2) 0.5573(2) 0.0220(7) Uani 1 1 d . . . C26 C 0.3068(3) 0.6234(2) 0.5355(2) 0.0200(6) Uani 1 1 d . . . C27 C 0.2725(2) 0.6239(2) 0.45629(19) 0.0204(7) Uani 1 1 d . . . C28 C 0.3448(3) 0.6214(2) 0.4189(2) 0.0229(7) Uani 1 1 d . . . C29 C 0.4605(3) 0.6117(2) 0.6360(2) 0.0307(9) Uani 1 1 d . . . H29A H 0.4491 0.5577 0.6556 0.046 Uiso 1 1 calc R . . H29B H 0.4421 0.6549 0.6666 0.046 Uiso 1 1 calc R . . H29C H 0.5267 0.6173 0.6370 0.046 Uiso 1 1 calc R . . C30 C 0.2420(3) 0.6180(2) 0.5872(2) 0.0282(8) Uani 1 1 d . . . H30A H 0.2076 0.5660 0.5788 0.042 Uiso 1 1 calc R . . H30B H 0.1981 0.6641 0.5776 0.042 Uiso 1 1 calc R . . H30C H 0.2781 0.6204 0.6386 0.042 Uiso 1 1 calc R . . C31 C 0.1710(3) 0.6153(2) 0.4195(2) 0.0294(8) Uani 1 1 d . . . H31A H 0.1531 0.5572 0.4189 0.044 Uiso 1 1 calc R . . H31B H 0.1597 0.6359 0.3686 0.044 Uiso 1 1 calc R . . H31C H 0.1341 0.6471 0.4471 0.044 Uiso 1 1 calc R . . C32 C 0.3306(4) 0.6136(3) 0.3358(2) 0.0374(10) Uani 1 1 d . . . H32A H 0.3067 0.5586 0.3201 0.056 Uiso 1 1 calc R . . H32B H 0.3900 0.6221 0.3221 0.056 Uiso 1 1 calc R . . H32C H 0.2858 0.6551 0.3113 0.056 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 Nd1 0.01527(10) 0.01172(10) 0.01589(10) -0.00023(5) -0.00118(6) -0.00078(6) P1 0.0162(4) 0.0158(4) 0.0380(5) 0.0028(3) -0.0005(3) -0.0022(3) Al1 0.0218(5) 0.0278(6) 0.0193(5) -0.0063(4) -0.0009(4) -0.0048(4) C1 0.0225(17) 0.0246(18) 0.0221(16) -0.0043(13) 0.0034(12) -0.0032(14) Al2 0.0211(5) 0.0185(5) 0.0237(5) 0.0061(4) -0.0006(4) 0.0024(4) Nd2 0.01571(10) 0.01230(10) 0.01713(10) -0.00076(5) -0.00021(6) -0.00041(6) P2 0.0200(4) 0.0169(4) 0.0365(5) -0.0013(3) 0.0058(4) 0.0025(3) C2 0.0201(16) 0.0217(17) 0.0237(16) -0.0047(12) 0.0014(12) -0.0022(13) Al3 0.0219(5) 0.0236(5) 0.0205(5) 0.0016(4) -0.0012(4) 0.0034(4) C3 0.030(2) 0.046(3) 0.0219(19) -0.0031(16) -0.0049(15) 0.0000(18) Al4 0.0188(5) 0.0189(5) 0.0216(5) -0.0038(4) -0.0017(4) -0.0021(4) C4 0.038(2) 0.037(2) 0.040(2) -0.0195(19) 0.0073(18) -0.016(2) C5 0.032(2) 0.0188(17) 0.0267(18) 0.0021(13) 0.0077(14) 0.0017(15) C6 0.0182(16) 0.0237(18) 0.0265(17) 0.0033(13) -0.0006(12) -0.0005(13) C7 0.033(2) 0.0226(19) 0.034(2) -0.0032(15) 0.0039(15) -0.0018(16) C8 0.034(2) 0.040(3) 0.040(2) 0.0209(19) -0.0029(18) 0.0075(19) C9 0.0256(17) 0.0114(15) 0.0226(16) -0.0026(11) -0.0044(12) -0.0001(12) C10 0.0187(15) 0.0112(14) 0.0211(15) -0.0016(11) -0.0009(11) 0.0010(11) C11 0.0171(15) 0.0133(15) 0.0203(15) 0.0017(11) -0.0008(11) 0.0002(11) C12 0.0251(17) 0.0140(15) 0.0248(16) 0.0048(12) 0.0038(13) 0.0017(13) C13 0.047(3) 0.0216(19) 0.0247(18) -0.0042(14) -0.0134(16) 0.0015(17) C14 0.0279(19) 0.0200(17) 0.0296(18) -0.0018(13) 0.0084(14) 0.0020(14) C15 0.0218(17) 0.0223(17) 0.0255(17) 0.0013(13) -0.0076(13) 0.0028(14) C16 0.045(3) 0.028(2) 0.032(2) 0.0102(15) 0.0174(17) 0.0065(18) C17 0.0197(16) 0.0198(17) 0.0270(17) -0.0007(13) 0.0016(12) 0.0024(13) C18 0.0224(17) 0.0240(18) 0.0240(17) 0.0030(13) 0.0048(12) 0.0023(14) C19 0.032(2) 0.042(2) 0.0260(19) -0.0045(17) -0.0053(15) 0.0027(19) C20 0.036(2) 0.030(2) 0.034(2) 0.0079(16) 0.0033(16) 0.0071(17) C21 0.0200(16) 0.0243(18) 0.0246(17) -0.0030(13) 0.0004(12) -0.0022(14) C22 0.0271(18) 0.0221(18) 0.0235(17) -0.0005(13) 0.0053(13) -0.0031(14) C23 0.027(2) 0.040(2) 0.031(2) -0.0130(17) -0.0037(15) -0.0037(17) C24 0.0242(18) 0.0229(18) 0.0305(19) 0.0013(14) 0.0019(14) 0.0006(14) C25 0.0219(17) 0.0153(16) 0.0257(17) 0.0033(12) -0.0009(12) 0.0014(13) C26 0.0210(16) 0.0112(14) 0.0263(17) 0.0018(11) 0.0021(12) -0.0023(12) C27 0.0189(16) 0.0137(15) 0.0252(16) 0.0005(11) -0.0019(12) -0.0010(12) C28 0.0281(19) 0.0142(15) 0.0257(17) -0.0046(12) 0.0046(13) -0.0031(13) C29 0.029(2) 0.0241(19) 0.0311(19) 0.0068(14) -0.0090(15) 0.0000(15) C30 0.031(2) 0.0208(18) 0.034(2) 0.0017(14) 0.0113(15) -0.0022(15) C31 0.0201(17) 0.0242(19) 0.037(2) -0.0017(15) -0.0073(14) -0.0044(14) C32 0.058(3) 0.026(2) 0.027(2) -0.0084(15) 0.0091(18) -0.007(2) _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 Nd1 C2 2.640(4) . ? Nd1 C1 2.641(4) . ? Nd1 C6 2.755(4) . ? Nd1 C5 2.755(4) . ? Nd1 C9 2.781(3) . ? Nd1 C10 2.797(3) . ? Nd1 C12 2.828(3) . ? Nd1 C11 2.835(3) . ? Nd1 P1 2.9252(10) . ? Nd1 Al2 2.9347(11) . ? Nd1 C7 3.093(4) . ? Nd1 Al1 3.1914(11) . ? Nd1 H1B 2.52(4) . ? Nd1 H2A 2.62(4) . ? Nd1 H2B 2.59(4) . ? Nd1 H5B 2.45(5) . ? Nd1 H6B 2.47(4) . ? P1 C9 1.762(4) . ? P1 C12 1.775(4) . ? Al1 C3 1.971(4) . ? Al1 C4 1.973(5) . ? Al1 C2 2.086(4) . ? Al1 C1 2.088(4) . ? C1 H1A 0.981(9) . ? C1 H1B 0.980(10) . ? C1 H1C 0.979(9) . ? Al2 C8 1.960(4) . ? Al2 C7 2.010(4) . ? Al2 C6 2.050(4) . ? Al2 C5 2.061(4) . ? Nd2 C17 2.645(4) . ? Nd2 C18 2.655(4) . ? Nd2 C21 2.723(4) . ? Nd2 C22 2.767(4) . ? Nd2 C25 2.779(3) . ? Nd2 C26 2.790(3) . ? Nd2 C28 2.823(3) . ? Nd2 C27 2.825(3) . ? Nd2 P2 2.9257(10) . ? Nd2 Al4 2.9510(11) . ? Nd2 C24 3.112(4) . ? Nd2 Al3 3.2034(11) . ? Nd2 H17A 2.61(4) . ? Nd2 H17B 2.54(4) . ? Nd2 H18B 2.54(4) . ? Nd2 H21B 2.45(4) . ? Nd2 H22B 2.55(5) . ? P2 C28 1.765(4) . ? P2 C25 1.776(4) . ? C2 H2A 0.980(9) . ? C2 H2B 0.980(10) . ? C2 H2C 0.981(10) . ? Al3 C20 1.970(4) . ? Al3 C19 1.982(4) . ? Al3 C17 2.079(4) . ? Al3 C18 2.084(4) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? Al4 C23 1.956(4) . ? Al4 C24 2.011(4) . ? Al4 C22 2.057(4) . ? Al4 C21 2.065(4) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.984(10) . ? C5 H5B 0.988(10) . ? C5 H5C 0.987(10) . ? C6 H6A 0.982(10) . ? C6 H6B 0.979(10) . ? C6 H6C 0.980(10) . ? C7 H7A 0.983(10) . ? C7 H7B 0.981(10) . ? C7 H7C 0.983(10) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 C10 1.405(5) . ? C9 C13 1.516(5) . ? C10 C11 1.433(5) . ? C10 C14 1.509(5) . ? C11 C12 1.405(5) . ? C11 C15 1.504(4) . ? C12 C16 1.507(5) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.983(9) . ? C17 H17B 0.980(10) . ? C17 H17C 0.976(10) . ? C18 H18A 0.984(9) . ? C18 H18B 0.985(10) . ? C18 H18C 0.984(10) . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.985(10) . ? C21 H21B 0.980(10) . ? C21 H21C 0.979(10) . ? C22 H22A 0.983(10) . ? C22 H22B 0.983(10) . ? C22 H22C 0.987(10) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.981(10) . ? C24 H24B 0.977(10) . ? C24 H24C 0.979(9) . ? C25 C26 1.404(5) . ? C25 C29 1.509(5) . ? C26 C27 1.439(5) . ? C26 C30 1.508(5) . ? C27 C28 1.405(5) . ? C27 C31 1.504(5) . ? C28 C32 1.512(5) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? 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 C2 Nd1 C1 81.05(11) . . ? C2 Nd1 C6 144.31(13) . . ? C1 Nd1 C6 91.84(12) . . ? C2 Nd1 C5 92.00(12) . . ? C1 Nd1 C5 147.13(13) . . ? C6 Nd1 C5 75.22(12) . . ? C2 Nd1 C9 118.78(11) . . ? C1 Nd1 C9 132.30(12) . . ? C6 Nd1 C9 91.80(11) . . ? C5 Nd1 C9 79.06(11) . . ? C2 Nd1 C10 90.16(11) . . ? C1 Nd1 C10 127.30(11) . . ? C6 Nd1 C10 120.73(11) . . ? C5 Nd1 C10 84.49(11) . . ? C9 Nd1 C10 29.17(10) . . ? C2 Nd1 C12 101.88(11) . . ? C1 Nd1 C12 81.65(12) . . ? C6 Nd1 C12 111.67(11) . . ? C5 Nd1 C12 131.16(11) . . ? C9 Nd1 C12 53.12(11) . . ? C10 Nd1 C12 49.41(11) . . ? C2 Nd1 C11 81.30(11) . . ? C1 Nd1 C11 98.01(11) . . ? C6 Nd1 C11 134.39(11) . . ? C5 Nd1 C11 112.74(11) . . ? C9 Nd1 C11 49.86(9) . . ? C10 Nd1 C11 29.46(10) . . ? C12 Nd1 C11 28.74(10) . . ? C2 Nd1 P1 135.79(9) . . ? C1 Nd1 P1 98.68(9) . . ? C6 Nd1 P1 79.76(8) . . ? C5 Nd1 P1 108.24(9) . . ? C9 Nd1 P1 35.86(9) . . ? C10 Nd1 P1 54.80(8) . . ? C12 Nd1 P1 35.89(7) . . ? C11 Nd1 P1 54.78(7) . . ? C2 Nd1 Al2 107.73(9) . . ? C1 Nd1 Al2 109.42(9) . . ? C6 Nd1 Al2 42.08(8) . . ? C5 Nd1 Al2 42.33(9) . . ? C9 Nd1 Al2 104.71(7) . . ? C10 Nd1 Al2 122.64(7) . . ? C12 Nd1 Al2 149.58(8) . . ? C11 Nd1 Al2 152.03(7) . . ? P1 Nd1 Al2 113.71(3) . . ? C2 Nd1 C7 77.77(12) . . ? C1 Nd1 C7 80.94(12) . . ? C6 Nd1 C7 66.56(11) . . ? C5 Nd1 C7 66.19(12) . . ? C9 Nd1 C7 142.42(11) . . ? C10 Nd1 C7 147.51(11) . . ? C12 Nd1 C7 162.42(11) . . ? C11 Nd1 C7 158.96(11) . . ? P1 Nd1 C7 146.26(8) . . ? Al2 Nd1 C7 38.84(8) . . ? C2 Nd1 Al1 40.56(8) . . ? C1 Nd1 Al1 40.59(8) . . ? C6 Nd1 Al1 125.26(9) . . ? C5 Nd1 Al1 126.55(9) . . ? C9 Nd1 Al1 137.25(7) . . ? C10 Nd1 Al1 111.69(7) . . ? C12 Nd1 Al1 90.17(8) . . ? C11 Nd1 Al1 87.40(7) . . ? P1 Nd1 Al1 122.93(3) . . ? Al2 Nd1 Al1 116.98(3) . . ? C7 Nd1 Al1 78.15(8) . . ? C2 Nd1 H1B 97.8(6) . . ? C1 Nd1 H1B 21.7(2) . . ? C6 Nd1 H1B 86.3(9) . . ? C5 Nd1 H1B 159.3(9) . . ? C9 Nd1 H1B 111.5(3) . . ? C10 Nd1 H1B 113.6(7) . . ? C12 Nd1 H1B 64.5(6) . . ? C11 Nd1 H1B 86.9(8) . . ? P1 Nd1 H1B 77.0(2) . . ? Al2 Nd1 H1B 117.0(9) . . ? C7 Nd1 H1B 98.0(6) . . ? Al1 Nd1 H1B 57.9(5) . . ? C2 Nd1 H2A 21.5(2) . . ? C1 Nd1 H2A 90.5(8) . . ? C6 Nd1 H2A 125.4(4) . . ? C5 Nd1 H2A 74.0(5) . . ? C9 Nd1 H2A 124.3(9) . . ? C10 Nd1 H2A 99.7(8) . . ? C12 Nd1 H2A 122.6(3) . . ? C11 Nd1 H2A 99.0(5) . . ? P1 Nd1 H2A 153.1(7) . . ? Al2 Nd1 H2A 86.4(3) . . ? C7 Nd1 H2A 60.1(6) . . ? Al1 Nd1 H2A 53.6(6) . . ? H1B Nd1 H2A 110.8(9) . . ? C2 Nd1 H2B 21.6(2) . . ? C1 Nd1 H2B 95.4(7) . . ? C6 Nd1 H2B 159.7(8) . . ? C5 Nd1 H2B 88.7(9) . . ? C9 Nd1 H2B 97.2(3) . . ? C10 Nd1 H2B 68.6(2) . . ? C12 Nd1 H2B 88.2(7) . . ? C11 Nd1 H2B 63.2(5) . . ? P1 Nd1 H2B 117.6(5) . . ? Al2 Nd1 H2B 117.7(8) . . ? C7 Nd1 H2B 95.9(5) . . ? Al1 Nd1 H2B 55.9(6) . . ? H1B Nd1 H2B 106.9(12) . . ? H2A Nd1 H2B 35.8(4) . . ? C2 Nd1 H5B 78.9(7) . . ? C1 Nd1 H5B 154.4(9) . . ? C6 Nd1 H5B 95.2(4) . . ? C5 Nd1 H5B 20.8(3) . . ? C9 Nd1 H5B 72.1(8) . . ? C10 Nd1 H5B 68.7(6) . . ? C12 Nd1 H5B 118.0(7) . . ? C11 Nd1 H5B 94.5(5) . . ? P1 Nd1 H5B 106.8(9) . . ? Al2 Nd1 H5B 62.7(3) . . ? C7 Nd1 H5B 79.4(7) . . ? Al1 Nd1 H5B 118.5(8) . . ? H1B Nd1 H5B 176.1(9) . . ? H2A Nd1 H5B 65.4(11) . . ? H2B Nd1 H5B 70.6(10) . . ? C2 Nd1 H6B 145.6(8) . . ? C1 Nd1 H6B 74.2(5) . . ? C6 Nd1 H6B 20.7(3) . . ? C5 Nd1 H6B 95.9(3) . . ? C9 Nd1 H6B 95.6(8) . . ? C10 Nd1 H6B 123.9(8) . . ? C12 Nd1 H6B 97.9(7) . . ? C11 Nd1 H6B 125.2(7) . . ? P1 Nd1 H6B 72.5(8) . . ? Al2 Nd1 H6B 60.5(4) . . ? C7 Nd1 H6B 75.0(8) . . ? Al1 Nd1 H6B 112.2(6) . . ? H1B Nd1 H6B 66.0(9) . . ? H2A Nd1 H6B 134.4(10) . . ? H2B Nd1 H6B 167.0(9) . . ? H5B Nd1 H6B 115.7(5) . . ? C9 P1 C12 90.33(17) . . ? C9 P1 Nd1 67.60(11) . . ? C12 P1 Nd1 69.07(12) . . ? C3 Al1 C4 113.2(2) . . ? C3 Al1 C2 108.64(18) . . ? C4 Al1 C2 107.21(19) . . ? C3 Al1 C1 111.53(19) . . ? C4 Al1 C1 105.58(19) . . ? C2 Al1 C1 110.58(15) . . ? C3 Al1 Nd1 123.34(14) . . ? C4 Al1 Nd1 123.45(15) . . ? C2 Al1 Nd1 55.36(10) . . ? C1 Al1 Nd1 55.39(10) . . ? Al1 C1 Nd1 84.02(13) . . ? Al1 C1 H1A 82(3) . . ? Nd1 C1 H1A 162(2) . . ? Al1 C1 H1B 131(3) . . ? Nd1 C1 H1B 72(2) . . ? H1A C1 H1B 109.4(14) . . ? Al1 C1 H1C 111(3) . . ? Nd1 C1 H1C 87(2) . . ? H1A C1 H1C 109.1(14) . . ? H1B C1 H1C 109.6(14) . . ? C8 Al2 C7 117.5(2) . . ? C8 Al2 C6 109.93(19) . . ? C7 Al2 C6 105.04(18) . . ? C8 Al2 C5 110.3(2) . . ? C7 Al2 C5 103.88(18) . . ? C6 Al2 C5 109.76(16) . . ? C8 Al2 Nd1 167.62(17) . . ? C7 Al2 Nd1 74.84(13) . . ? C6 Al2 Nd1 64.27(10) . . ? C5 Al2 Nd1 64.17(11) . . ? C17 Nd2 C18 80.48(12) . . ? C17 Nd2 C21 143.45(12) . . ? C18 Nd2 C21 95.45(12) . . ? C17 Nd2 C22 89.30(12) . . ? C18 Nd2 C22 148.53(13) . . ? C21 Nd2 C22 75.35(12) . . ? C17 Nd2 C25 125.18(11) . . ? C18 Nd2 C25 127.40(12) . . ? C21 Nd2 C25 86.12(11) . . ? C22 Nd2 C25 82.61(11) . . ? C17 Nd2 C26 95.98(11) . . ? C18 Nd2 C26 130.49(11) . . ? C21 Nd2 C26 113.14(11) . . ? C22 Nd2 C26 79.90(11) . . ? C25 Nd2 C26 29.21(10) . . ? C17 Nd2 C28 96.88(11) . . ? C18 Nd2 C28 81.43(12) . . ? C21 Nd2 C28 118.58(11) . . ? C22 Nd2 C28 129.59(11) . . ? C25 Nd2 C28 53.32(11) . . ? C26 Nd2 C28 49.73(11) . . ? C17 Nd2 C27 81.19(11) . . ? C18 Nd2 C27 102.44(11) . . ? C21 Nd2 C27 134.55(11) . . ? C22 Nd2 C27 105.29(11) . . ? C25 Nd2 C27 49.99(10) . . ? C26 Nd2 C27 29.69(10) . . ? C28 Nd2 C27 28.80(11) . . ? C17 Nd2 P2 132.47(8) . . ? C18 Nd2 P2 91.59(9) . . ? C21 Nd2 P2 83.67(9) . . ? C22 Nd2 P2 116.56(9) . . ? C25 Nd2 P2 36.16(9) . . ? C26 Nd2 P2 55.04(8) . . ? C28 Nd2 P2 35.71(8) . . ? C27 Nd2 P2 54.73(8) . . ? C17 Nd2 Al4 105.64(8) . . ? C18 Nd2 Al4 112.56(9) . . ? C21 Nd2 Al4 42.45(9) . . ? C22 Nd2 Al4 42.02(8) . . ? C25 Nd2 Al4 103.53(8) . . ? C26 Nd2 Al4 115.82(8) . . ? C28 Nd2 Al4 154.99(8) . . ? C27 Nd2 Al4 144.96(8) . . ? P2 Nd2 Al4 120.42(3) . . ? C17 Nd2 C24 77.05(11) . . ? C18 Nd2 C24 82.73(12) . . ? C21 Nd2 C24 66.42(11) . . ? C22 Nd2 C24 65.94(11) . . ? C25 Nd2 C24 142.07(10) . . ? C26 Nd2 C24 145.02(11) . . ? C28 Nd2 C24 163.79(11) . . ? C27 Nd2 C24 156.48(11) . . ? P2 Nd2 C24 148.72(8) . . ? Al4 Nd2 C24 38.63(7) . . ? C17 Nd2 Al3 40.23(9) . . ? C18 Nd2 Al3 40.32(8) . . ? C21 Nd2 Al3 127.40(9) . . ? C22 Nd2 Al3 124.45(9) . . ? C25 Nd2 Al3 139.01(8) . . ? C26 Nd2 Al3 117.96(7) . . ? C28 Nd2 Al3 87.13(8) . . ? C27 Nd2 Al3 90.58(7) . . ? P2 Nd2 Al3 115.94(3) . . ? Al4 Nd2 Al3 117.14(3) . . ? C24 Nd2 Al3 78.53(7) . . ? C17 Nd2 H17A 21.6(2) . . ? C18 Nd2 H17A 91.2(8) . . ? C21 Nd2 H17A 124.2(4) . . ? C22 Nd2 H17A 71.0(5) . . ? C25 Nd2 H17A 130.3(9) . . ? C26 Nd2 H17A 103.2(9) . . ? C28 Nd2 H17A 117.2(4) . . ? C27 Nd2 H17A 97.0(6) . . ? P2 Nd2 H17A 151.5(6) . . ? Al4 Nd2 H17A 84.3(3) . . ? C24 Nd2 H17A 59.7(6) . . ? Al3 Nd2 H17A 54.2(6) . . ? C17 Nd2 H17B 21.7(2) . . ? C18 Nd2 H17B 93.5(8) . . ? C21 Nd2 H17B 158.8(8) . . ? C22 Nd2 H17B 87.0(9) . . ? C25 Nd2 H17B 103.5(3) . . ? C26 Nd2 H17B 74.4(3) . . ? C28 Nd2 H17B 81.8(7) . . ? C27 Nd2 H17B 61.3(4) . . ? P2 Nd2 H17B 115.3(5) . . ? Al4 Nd2 H17B 116.3(8) . . ? C24 Nd2 H17B 95.8(5) . . ? Al3 Nd2 H17B 54.7(6) . . ? H17A Nd2 H17B 36.2(4) . . ? C17 Nd2 H18B 96.5(7) . . ? C18 Nd2 H18B 21.7(2) . . ? C21 Nd2 H18B 91.3(9) . . ? C22 Nd2 H18B 163.8(9) . . ? C25 Nd2 H18B 105.9(3) . . ? C26 Nd2 H18B 114.3(6) . . ? C28 Nd2 H18B 64.9(7) . . ? C27 Nd2 H18B 90.6(8) . . ? P2 Nd2 H18B 69.9(2) . . ? Al4 Nd2 H18B 121.8(9) . . ? C24 Nd2 H18B 100.6(6) . . ? Al3 Nd2 H18B 57.2(6) . . ? H17A Nd2 H18B 110.9(9) . . ? H17B Nd2 H18B 103.9(12) . . ? C17 Nd2 H21B 142.6(8) . . ? C18 Nd2 H21B 75.8(4) . . ? C21 Nd2 H21B 21.0(3) . . ? C22 Nd2 H21B 96.1(3) . . ? C25 Nd2 H21B 92.2(8) . . ? C26 Nd2 H21B 121.4(8) . . ? C28 Nd2 H21B 107.5(8) . . ? C27 Nd2 H21B 131.8(9) . . ? P2 Nd2 H21B 77.1(9) . . ? Al4 Nd2 H21B 59.5(5) . . ? C24 Nd2 H21B 71.7(9) . . ? Al3 Nd2 H21B 112.0(6) . . ? H17A Nd2 H21B 130.9(10) . . ? H17B Nd2 H21B 164.2(9) . . ? H18B Nd2 H21B 70.3(10) . . ? C17 Nd2 H22B 75.2(6) . . ? C18 Nd2 H22B 151.8(8) . . ? C21 Nd2 H22B 95.6(3) . . ? C22 Nd2 H22B 20.8(2) . . ? C25 Nd2 H22B 79.2(8) . . ? C26 Nd2 H22B 67.0(7) . . ? C28 Nd2 H22B 115.3(6) . . ? C27 Nd2 H22B 87.9(5) . . ? P2 Nd2 H22B 115.4(8) . . ? Al4 Nd2 H22B 62.0(3) . . ? C24 Nd2 H22B 78.1(7) . . ? Al3 Nd2 H22B 114.6(7) . . ? H17A Nd2 H22B 61.2(11) . . ? H17B Nd2 H22B 68.3(10) . . ? H18B Nd2 H22B 171.7(10) . . ? H21B Nd2 H22B 116.5(4) . . ? C28 P2 C25 90.44(17) . . ? C28 P2 Nd2 68.98(12) . . ? C25 P2 Nd2 67.40(12) . . ? Al1 C2 Nd1 84.08(13) . . ? Al1 C2 H2A 116(2) . . ? Nd1 C2 H2A 78(2) . . ? Al1 C2 H2B 124(3) . . ? Nd1 C2 H2B 76(2) . . ? H2A C2 H2B 109.4(14) . . ? Al1 C2 H2C 85(2) . . ? Nd1 C2 H2C 169(2) . . ? H2A C2 H2C 108.9(14) . . ? H2B C2 H2C 109.1(14) . . ? C20 Al3 C19 113.22(19) . . ? C20 Al3 C17 107.87(18) . . ? C19 Al3 C17 107.52(18) . . ? C20 Al3 C18 105.17(19) . . ? C19 Al3 C18 112.32(18) . . ? C17 Al3 C18 110.69(15) . . ? C20 Al3 Nd2 123.10(13) . . ? C19 Al3 Nd2 123.66(14) . . ? C17 Al3 Nd2 55.28(10) . . ? C18 Al3 Nd2 55.53(11) . . ? Al1 C3 H3A 109.5 . . ? Al1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? Al1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C23 Al4 C24 117.20(19) . . ? C23 Al4 C22 110.11(19) . . ? C24 Al4 C22 104.30(17) . . ? C23 Al4 C21 111.70(18) . . ? C24 Al4 C21 104.01(17) . . ? C22 Al4 C21 108.98(16) . . ? C23 Al4 Nd2 167.78(15) . . ? C24 Al4 Nd2 75.02(12) . . ? C22 Al4 Nd2 64.19(11) . . ? C21 Al4 Nd2 62.87(10) . . ? Al1 C4 H4A 109.5 . . ? Al1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? Al1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? Al2 C5 Nd1 73.49(12) . . ? Al2 C5 H5A 106(3) . . ? Nd1 C5 H5A 121(2) . . ? Al2 C5 H5B 133(3) . . ? Nd1 C5 H5B 62(3) . . ? H5A C5 H5B 108.4(14) . . ? Al2 C5 H5C 90(3) . . ? Nd1 C5 H5C 130(2) . . ? H5A C5 H5C 108.3(14) . . ? H5B C5 H5C 107.7(14) . . ? Al2 C6 Nd1 73.65(11) . . ? Al2 C6 H6A 85(3) . . ? Nd1 C6 H6A 140(2) . . ? Al2 C6 H6B 127(3) . . ? Nd1 C6 H6B 63(3) . . ? H6A C6 H6B 109.3(14) . . ? Al2 C6 H6C 113(3) . . ? Nd1 C6 H6C 110(2) . . ? H6A C6 H6C 108.8(14) . . ? H6B C6 H6C 109.7(14) . . ? Al2 C7 Nd1 66.32(11) . . ? Al2 C7 H7A 103(3) . . ? Nd1 C7 H7A 137(2) . . ? Al2 C7 H7B 106(3) . . ? Nd1 C7 H7B 114(2) . . ? H7A C7 H7B 109.1(14) . . ? Al2 C7 H7C 120(3) . . ? Nd1 C7 H7C 56(3) . . ? H7A C7 H7C 108.5(14) . . ? H7B C7 H7C 108.9(14) . . ? Al2 C8 H8A 109.5 . . ? Al2 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? Al2 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C10 C9 C13 124.7(4) . . ? C10 C9 P1 112.2(3) . . ? C13 C9 P1 122.6(3) . . ? C10 C9 Nd1 76.06(19) . . ? C13 C9 Nd1 121.6(2) . . ? P1 C9 Nd1 76.54(13) . . ? C9 C10 C11 113.1(3) . . ? C9 C10 C14 124.7(3) . . ? C11 C10 C14 121.9(3) . . ? C9 C10 Nd1 74.77(19) . . ? C11 C10 Nd1 76.74(19) . . ? C14 C10 Nd1 121.9(2) . . ? C12 C11 C10 111.9(3) . . ? C12 C11 C15 124.8(3) . . ? C10 C11 C15 122.8(3) . . ? C12 C11 Nd1 75.36(19) . . ? C10 C11 Nd1 73.81(18) . . ? C15 C11 Nd1 124.9(2) . . ? C11 C12 C16 125.1(3) . . ? C11 C12 P1 112.4(3) . . ? C16 C12 P1 122.0(3) . . ? C11 C12 Nd1 75.91(19) . . ? C16 C12 Nd1 123.0(3) . . ? P1 C12 Nd1 75.03(11) . . ? C9 C13 H13A 109.5 . . ? C9 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C9 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C10 C14 H14A 109.5 . . ? C10 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C10 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C11 C15 H15A 109.5 . . ? C11 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C11 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C12 C16 H16A 109.5 . . ? C12 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C12 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? Al3 C17 Nd2 84.48(13) . . ? Al3 C17 H17A 119(3) . . ? Nd2 C17 H17A 77(2) . . ? Al3 C17 H17B 120(3) . . ? Nd2 C17 H17B 73(2) . . ? H17A C17 H17B 109.1(14) . . ? Al3 C17 H17C 87(3) . . ? Nd2 C17 H17C 171(3) . . ? H17A C17 H17C 109.3(14) . . ? H17B C17 H17C 110.0(14) . . ? Al3 C18 Nd2 84.15(13) . . ? Al3 C18 H18A 82(3) . . ? Nd2 C18 H18A 163(2) . . ? Al3 C18 H18B 129(3) . . ? Nd2 C18 H18B 73(2) . . ? H18A C18 H18B 108.5(14) . . ? Al3 C18 H18C 115(3) . . ? Nd2 C18 H18C 87(2) . . ? H18A C18 H18C 108.7(14) . . ? H18B C18 H18C 108.4(14) . . ? Al3 C19 H19A 109.5 . . ? Al3 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? Al3 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? Al3 C20 H20A 109.5 . . ? Al3 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? Al3 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? Al4 C21 Nd2 74.68(12) . . ? Al4 C21 H21A 87(3) . . ? Nd2 C21 H21A 149(2) . . ? Al4 C21 H21B 122(3) . . ? Nd2 C21 H21B 64(3) . . ? H21A C21 H21B 108.7(14) . . ? Al4 C21 H21C 117(3) . . ? Nd2 C21 H21C 101(2) . . ? H21A C21 H21C 108.9(14) . . ? H21B C21 H21C 109.6(14) . . ? Al4 C22 Nd2 73.79(12) . . ? Al4 C22 H22A 105(3) . . ? Nd2 C22 H22A 117(2) . . ? Al4 C22 H22B 137(3) . . ? Nd2 C22 H22B 67(3) . . ? H22A C22 H22B 108.7(14) . . ? Al4 C22 H22C 86(3) . . ? Nd2 C22 H22C 134(2) . . ? H22A C22 H22C 108.2(14) . . ? H22B C22 H22C 108.3(14) . . ? Al4 C23 H23A 109.5 . . ? Al4 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? Al4 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? Al4 C24 Nd2 66.35(11) . . ? Al4 C24 H24A 102(3) . . ? Nd2 C24 H24A 137(2) . . ? Al4 C24 H24B 103(3) . . ? Nd2 C24 H24B 114(2) . . ? H24A C24 H24B 109.7(14) . . ? Al4 C24 H24C 122(3) . . ? Nd2 C24 H24C 58(3) . . ? H24A C24 H24C 109.2(14) . . ? H24B C24 H24C 109.9(14) . . ? C26 C25 C29 125.4(4) . . ? C26 C25 P2 112.0(3) . . ? C29 C25 P2 122.4(3) . . ? C26 C25 Nd2 75.9(2) . . ? C29 C25 Nd2 120.2(2) . . ? P2 C25 Nd2 76.43(12) . . ? C25 C26 C27 112.8(3) . . ? C25 C26 C30 125.2(3) . . ? C27 C26 C30 121.7(3) . . ? C25 C26 Nd2 74.9(2) . . ? C27 C26 Nd2 76.47(19) . . ? C30 C26 Nd2 121.7(2) . . ? C28 C27 C26 112.2(3) . . ? C28 C27 C31 124.5(3) . . ? C26 C27 C31 122.7(4) . . ? C28 C27 Nd2 75.5(2) . . ? C26 C27 Nd2 73.83(19) . . ? C31 C27 Nd2 125.3(2) . . ? C27 C28 C32 124.5(4) . . ? C27 C28 P2 112.6(3) . . ? C32 C28 P2 122.5(3) . . ? C27 C28 Nd2 75.7(2) . . ? C32 C28 Nd2 122.9(3) . . ? P2 C28 Nd2 75.31(12) . . ? C25 C29 H29A 109.5 . . ? C25 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C25 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C26 C30 H30A 109.5 . . ? C26 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C26 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C27 C31 H31A 109.5 . . ? C27 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C27 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C28 C32 H32A 109.5 . . ? C28 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C28 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? 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 C2 Nd1 P1 C9 -75.91(17) . . . . ? C1 Nd1 P1 C9 -161.97(15) . . . . ? C6 Nd1 P1 C9 107.72(15) . . . . ? C5 Nd1 P1 C9 37.14(15) . . . . ? C10 Nd1 P1 C9 -31.99(14) . . . . ? C12 Nd1 P1 C9 -99.46(18) . . . . ? C11 Nd1 P1 C9 -68.25(15) . . . . ? Al2 Nd1 P1 C9 82.28(12) . . . . ? C7 Nd1 P1 C9 111.36(19) . . . . ? Al1 Nd1 P1 C9 -126.69(12) . . . . ? C2 Nd1 P1 C12 23.54(19) . . . . ? C1 Nd1 P1 C12 -62.51(16) . . . . ? C6 Nd1 P1 C12 -152.82(16) . . . . ? C5 Nd1 P1 C12 136.60(16) . . . . ? C9 Nd1 P1 C12 99.46(18) . . . . ? C10 Nd1 P1 C12 67.47(16) . . . . ? C11 Nd1 P1 C12 31.21(16) . . . . ? Al2 Nd1 P1 C12 -178.26(14) . . . . ? C7 Nd1 P1 C12 -149.2(2) . . . . ? Al1 Nd1 P1 C12 -27.24(14) . . . . ? C2 Nd1 Al1 C3 -90.6(2) . . . . ? C1 Nd1 Al1 C3 94.6(2) . . . . ? C6 Nd1 Al1 C3 134.7(2) . . . . ? C5 Nd1 Al1 C3 -127.6(2) . . . . ? C9 Nd1 Al1 C3 -10.6(2) . . . . ? C10 Nd1 Al1 C3 -28.0(2) . . . . ? C12 Nd1 Al1 C3 17.7(2) . . . . ? C11 Nd1 Al1 C3 -10.9(2) . . . . ? P1 Nd1 Al1 C3 33.23(19) . . . . ? Al2 Nd1 Al1 C3 -176.62(18) . . . . ? C7 Nd1 Al1 C3 -175.6(2) . . . . ? C2 Nd1 Al1 C4 88.5(2) . . . . ? C1 Nd1 Al1 C4 -86.3(2) . . . . ? C6 Nd1 Al1 C4 -46.2(2) . . . . ? C5 Nd1 Al1 C4 51.6(2) . . . . ? C9 Nd1 Al1 C4 168.6(2) . . . . ? C10 Nd1 Al1 C4 151.2(2) . . . . ? C12 Nd1 Al1 C4 -163.2(2) . . . . ? C11 Nd1 Al1 C4 168.2(2) . . . . ? P1 Nd1 Al1 C4 -147.63(18) . . . . ? Al2 Nd1 Al1 C4 2.52(19) . . . . ? C7 Nd1 Al1 C4 3.6(2) . . . . ? C1 Nd1 Al1 C2 -174.8(2) . . . . ? C6 Nd1 Al1 C2 -134.72(17) . . . . ? C5 Nd1 Al1 C2 -36.96(17) . . . . ? C9 Nd1 Al1 C2 80.03(19) . . . . ? C10 Nd1 Al1 C2 62.61(16) . . . . ? C12 Nd1 Al1 C2 108.26(15) . . . . ? C11 Nd1 Al1 C2 79.65(15) . . . . ? P1 Nd1 Al1 C2 123.82(13) . . . . ? Al2 Nd1 Al1 C2 -86.03(14) . . . . ? C7 Nd1 Al1 C2 -84.97(16) . . . . ? C2 Nd1 Al1 C1 174.8(2) . . . . ? C6 Nd1 Al1 C1 40.11(17) . . . . ? C5 Nd1 Al1 C1 137.88(18) . . . . ? C9 Nd1 Al1 C1 -105.13(19) . . . . ? C10 Nd1 Al1 C1 -122.56(16) . . . . ? C12 Nd1 Al1 C1 -76.90(16) . . . . ? C11 Nd1 Al1 C1 -105.52(16) . . . . ? P1 Nd1 Al1 C1 -61.34(14) . . . . ? Al2 Nd1 Al1 C1 88.81(14) . . . . ? C7 Nd1 Al1 C1 89.87(16) . . . . ? C3 Al1 C1 Nd1 -116.47(16) . . . . ? C4 Al1 C1 Nd1 120.18(17) . . . . ? C2 Al1 C1 Nd1 4.54(17) . . . . ? C2 Nd1 C1 Al1 -3.40(13) . . . . ? C6 Nd1 C1 Al1 -148.24(13) . . . . ? C5 Nd1 C1 Al1 -83.1(2) . . . . ? C9 Nd1 C1 Al1 117.65(14) . . . . ? C10 Nd1 C1 Al1 79.92(16) . . . . ? C12 Nd1 C1 Al1 100.13(13) . . . . ? C11 Nd1 C1 Al1 76.42(13) . . . . ? P1 Nd1 C1 Al1 131.84(10) . . . . ? Al2 Nd1 C1 Al1 -109.14(11) . . . . ? C7 Nd1 C1 Al1 -82.33(14) . . . . ? C2 Nd1 Al2 C8 138.9(8) . . . . ? C1 Nd1 Al2 C8 -134.6(8) . . . . ? C6 Nd1 Al2 C8 -64.5(8) . . . . ? C5 Nd1 Al2 C8 66.1(8) . . . . ? C9 Nd1 Al2 C8 11.5(8) . . . . ? C10 Nd1 Al2 C8 36.8(8) . . . . ? C12 Nd1 Al2 C8 -27.4(8) . . . . ? C11 Nd1 Al2 C8 33.6(8) . . . . ? P1 Nd1 Al2 C8 -25.4(8) . . . . ? C7 Nd1 Al2 C8 -179.9(8) . . . . ? Al1 Nd1 Al2 C8 -178.2(8) . . . . ? C2 Nd1 Al2 C7 -41.27(17) . . . . ? C1 Nd1 Al2 C7 45.26(17) . . . . ? C6 Nd1 Al2 C7 115.41(19) . . . . ? C5 Nd1 Al2 C7 -114.03(19) . . . . ? C9 Nd1 Al2 C7 -168.61(16) . . . . ? C10 Nd1 Al2 C7 -143.29(16) . . . . ? C12 Nd1 Al2 C7 152.5(2) . . . . ? C11 Nd1 Al2 C7 -146.5(2) . . . . ? P1 Nd1 Al2 C7 154.50(14) . . . . ? Al1 Nd1 Al2 C7 1.65(15) . . . . ? C2 Nd1 Al2 C6 -156.68(15) . . . . ? C1 Nd1 Al2 C6 -70.15(16) . . . . ? C5 Nd1 Al2 C6 130.56(18) . . . . ? C9 Nd1 Al2 C6 75.98(16) . . . . ? C10 Nd1 Al2 C6 101.30(15) . . . . ? C12 Nd1 Al2 C6 37.1(2) . . . . ? C11 Nd1 Al2 C6 98.1(2) . . . . ? P1 Nd1 Al2 C6 39.10(13) . . . . ? C7 Nd1 Al2 C6 -115.41(19) . . . . ? Al1 Nd1 Al2 C6 -113.75(13) . . . . ? C2 Nd1 Al2 C5 72.76(16) . . . . ? C1 Nd1 Al2 C5 159.29(15) . . . . ? C6 Nd1 Al2 C5 -130.56(18) . . . . ? C9 Nd1 Al2 C5 -54.58(16) . . . . ? C10 Nd1 Al2 C5 -29.26(16) . . . . ? C12 Nd1 Al2 C5 -93.5(2) . . . . ? C11 Nd1 Al2 C5 -32.5(2) . . . . ? P1 Nd1 Al2 C5 -91.46(13) . . . . ? C7 Nd1 Al2 C5 114.03(19) . . . . ? Al1 Nd1 Al2 C5 115.68(13) . . . . ? C17 Nd2 P2 C28 5.64(19) . . . . ? C18 Nd2 P2 C28 -72.89(16) . . . . ? C21 Nd2 P2 C28 -168.19(16) . . . . ? C22 Nd2 P2 C28 121.68(17) . . . . ? C25 Nd2 P2 C28 99.73(19) . . . . ? C26 Nd2 P2 C28 67.75(16) . . . . ? C27 Nd2 P2 C28 31.25(16) . . . . ? Al4 Nd2 P2 C28 169.63(14) . . . . ? C24 Nd2 P2 C28 -151.5(2) . . . . ? Al3 Nd2 P2 C28 -39.47(14) . . . . ? C17 Nd2 P2 C25 -94.08(17) . . . . ? C18 Nd2 P2 C25 -172.62(15) . . . . ? C21 Nd2 P2 C25 92.08(15) . . . . ? C22 Nd2 P2 C25 21.95(16) . . . . ? C26 Nd2 P2 C25 -31.97(15) . . . . ? C28 Nd2 P2 C25 -99.73(19) . . . . ? C27 Nd2 P2 C25 -68.48(16) . . . . ? Al4 Nd2 P2 C25 69.91(13) . . . . ? C24 Nd2 P2 C25 108.80(19) . . . . ? Al3 Nd2 P2 C25 -139.20(13) . . . . ? C3 Al1 C2 Nd1 118.17(16) . . . . ? C4 Al1 C2 Nd1 -119.17(17) . . . . ? C1 Al1 C2 Nd1 -4.54(17) . . . . ? C1 Nd1 C2 Al1 3.40(13) . . . . ? C6 Nd1 C2 Al1 84.0(2) . . . . ? C5 Nd1 C2 Al1 151.10(13) . . . . ? C9 Nd1 C2 Al1 -130.29(12) . . . . ? C10 Nd1 C2 Al1 -124.41(13) . . . . ? C12 Nd1 C2 Al1 -76.03(14) . . . . ? C11 Nd1 C2 Al1 -96.21(13) . . . . ? P1 Nd1 C2 Al1 -89.88(14) . . . . ? Al2 Nd1 C2 Al1 111.04(10) . . . . ? C7 Nd1 C2 Al1 85.99(14) . . . . ? C17 Nd2 Al3 C20 89.6(2) . . . . ? C18 Nd2 Al3 C20 -86.1(2) . . . . ? C21 Nd2 Al3 C20 -41.8(2) . . . . ? C22 Nd2 Al3 C20 56.2(2) . . . . ? C25 Nd2 Al3 C20 179.6(2) . . . . ? C26 Nd2 Al3 C20 153.2(2) . . . . ? C28 Nd2 Al3 C20 -166.2(2) . . . . ? C27 Nd2 Al3 C20 165.22(19) . . . . ? P2 Nd2 Al3 C20 -144.37(18) . . . . ? Al4 Nd2 Al3 C20 7.51(18) . . . . ? C24 Nd2 Al3 C20 6.21(19) . . . . ? C17 Nd2 Al3 C19 -88.8(2) . . . . ? C18 Nd2 Al3 C19 95.5(2) . . . . ? C21 Nd2 Al3 C19 139.8(2) . . . . ? C22 Nd2 Al3 C19 -122.3(2) . . . . ? C25 Nd2 Al3 C19 1.2(2) . . . . ? C26 Nd2 Al3 C19 -25.2(2) . . . . ? C28 Nd2 Al3 C19 15.4(2) . . . . ? C27 Nd2 Al3 C19 -13.2(2) . . . . ? P2 Nd2 Al3 C19 37.21(18) . . . . ? Al4 Nd2 Al3 C19 -170.91(18) . . . . ? C24 Nd2 Al3 C19 -172.2(2) . . . . ? C18 Nd2 Al3 C17 -175.71(19) . . . . ? C21 Nd2 Al3 C17 -131.45(17) . . . . ? C22 Nd2 Al3 C17 -33.50(16) . . . . ? C25 Nd2 Al3 C17 89.98(18) . . . . ? C26 Nd2 Al3 C17 63.58(16) . . . . ? C28 Nd2 Al3 C17 104.18(15) . . . . ? C27 Nd2 Al3 C17 75.57(15) . . . . ? P2 Nd2 Al3 C17 125.98(13) . . . . ? Al4 Nd2 Al3 C17 -82.13(13) . . . . ? C24 Nd2 Al3 C17 -83.43(15) . . . . ? C17 Nd2 Al3 C18 175.71(19) . . . . ? C21 Nd2 Al3 C18 44.26(18) . . . . ? C22 Nd2 Al3 C18 142.21(17) . . . . ? C25 Nd2 Al3 C18 -94.31(19) . . . . ? C26 Nd2 Al3 C18 -120.71(16) . . . . ? C28 Nd2 Al3 C18 -80.12(16) . . . . ? C27 Nd2 Al3 C18 -108.72(16) . . . . ? P2 Nd2 Al3 C18 -58.31(14) . . . . ? Al4 Nd2 Al3 C18 93.57(14) . . . . ? C24 Nd2 Al3 C18 92.27(16) . . . . ? C17 Nd2 Al4 C23 135.4(7) . . . . ? C18 Nd2 Al4 C23 -138.6(7) . . . . ? C21 Nd2 Al4 C23 -66.2(7) . . . . ? C22 Nd2 Al4 C23 64.6(7) . . . . ? C25 Nd2 Al4 C23 2.3(7) . . . . ? C26 Nd2 Al4 C23 30.6(7) . . . . ? C28 Nd2 Al4 C23 -18.0(8) . . . . ? C27 Nd2 Al4 C23 38.4(7) . . . . ? P2 Nd2 Al4 C23 -32.4(7) . . . . ? C24 Nd2 Al4 C23 179.0(7) . . . . ? Al3 Nd2 Al4 C23 177.0(7) . . . . ? C17 Nd2 Al4 C24 -43.68(16) . . . . ? C18 Nd2 Al4 C24 42.33(16) . . . . ? C21 Nd2 Al4 C24 114.75(18) . . . . ? C22 Nd2 Al4 C24 -114.42(18) . . . . ? C25 Nd2 Al4 C24 -176.73(15) . . . . ? C26 Nd2 Al4 C24 -148.49(15) . . . . ? C28 Nd2 Al4 C24 162.9(2) . . . . ? C27 Nd2 Al4 C24 -140.69(18) . . . . ? P2 Nd2 Al4 C24 148.52(13) . . . . ? Al3 Nd2 Al4 C24 -2.04(13) . . . . ? C17 Nd2 Al4 C22 70.74(16) . . . . ? C18 Nd2 Al4 C22 156.75(15) . . . . ? C21 Nd2 Al4 C22 -130.83(18) . . . . ? C25 Nd2 Al4 C22 -62.31(15) . . . . ? C26 Nd2 Al4 C22 -34.07(15) . . . . ? C28 Nd2 Al4 C22 -82.7(2) . . . . ? C27 Nd2 Al4 C22 -26.27(19) . . . . ? P2 Nd2 Al4 C22 -97.06(13) . . . . ? C24 Nd2 Al4 C22 114.42(18) . . . . ? Al3 Nd2 Al4 C22 112.38(13) . . . . ? C17 Nd2 Al4 C21 -158.43(15) . . . . ? C18 Nd2 Al4 C21 -72.43(15) . . . . ? C22 Nd2 Al4 C21 130.83(18) . . . . ? C25 Nd2 Al4 C21 68.51(15) . . . . ? C26 Nd2 Al4 C21 96.76(15) . . . . ? C28 Nd2 Al4 C21 48.2(2) . . . . ? C27 Nd2 Al4 C21 104.56(18) . . . . ? P2 Nd2 Al4 C21 33.77(13) . . . . ? C24 Nd2 Al4 C21 -114.75(18) . . . . ? Al3 Nd2 Al4 C21 -116.80(13) . . . . ? C8 Al2 C5 Nd1 -167.94(17) . . . . ? C7 Al2 C5 Nd1 65.24(15) . . . . ? C6 Al2 C5 Nd1 -46.65(14) . . . . ? C2 Nd1 C5 Al2 -114.46(13) . . . . ? C1 Nd1 C5 Al2 -37.9(3) . . . . ? C6 Nd1 C5 Al2 31.77(12) . . . . ? C9 Nd1 C5 Al2 126.60(14) . . . . ? C10 Nd1 C5 Al2 155.58(13) . . . . ? C12 Nd1 C5 Al2 137.83(12) . . . . ? C11 Nd1 C5 Al2 164.14(10) . . . . ? P1 Nd1 C5 Al2 105.48(10) . . . . ? C7 Nd1 C5 Al2 -38.76(12) . . . . ? Al1 Nd1 C5 Al2 -91.43(12) . . . . ? C8 Al2 C6 Nd1 168.13(18) . . . . ? C7 Al2 C6 Nd1 -64.53(15) . . . . ? C5 Al2 C6 Nd1 46.60(15) . . . . ? C2 Nd1 C6 Al2 40.3(2) . . . . ? C1 Nd1 C6 Al2 117.44(13) . . . . ? C5 Nd1 C6 Al2 -31.95(12) . . . . ? C9 Nd1 C6 Al2 -110.14(13) . . . . ? C10 Nd1 C6 Al2 -106.15(13) . . . . ? C12 Nd1 C6 Al2 -160.82(11) . . . . ? C11 Nd1 C6 Al2 -139.47(12) . . . . ? P1 Nd1 C6 Al2 -144.07(11) . . . . ? C7 Nd1 C6 Al2 38.13(12) . . . . ? Al1 Nd1 C6 Al2 92.64(12) . . . . ? C8 Al2 C7 Nd1 179.97(19) . . . . ? C6 Al2 C7 Nd1 57.41(13) . . . . ? C5 Al2 C7 Nd1 -57.87(13) . . . . ? C2 Nd1 C7 Al2 139.99(15) . . . . ? C1 Nd1 C7 Al2 -137.29(15) . . . . ? C6 Nd1 C7 Al2 -41.29(13) . . . . ? C5 Nd1 C7 Al2 42.25(13) . . . . ? C9 Nd1 C7 Al2 18.2(3) . . . . ? C10 Nd1 C7 Al2 69.6(2) . . . . ? C12 Nd1 C7 Al2 -129.2(3) . . . . ? C11 Nd1 C7 Al2 133.9(3) . . . . ? P1 Nd1 C7 Al2 -45.2(2) . . . . ? Al1 Nd1 C7 Al2 -178.50(13) . . . . ? C12 P1 C9 C10 1.5(3) . . . . ? Nd1 P1 C9 C10 68.6(2) . . . . ? C12 P1 C9 C13 173.8(3) . . . . ? Nd1 P1 C9 C13 -119.1(3) . . . . ? C12 P1 C9 Nd1 -67.13(12) . . . . ? C2 Nd1 C9 C10 12.1(3) . . . . ? C1 Nd1 C9 C10 -92.9(3) . . . . ? C6 Nd1 C9 C10 172.9(2) . . . . ? C5 Nd1 C9 C10 98.4(2) . . . . ? C12 Nd1 C9 C10 -71.1(2) . . . . ? C11 Nd1 C9 C10 -34.3(2) . . . . ? P1 Nd1 C9 C10 -117.4(3) . . . . ? Al2 Nd1 C9 C10 132.4(2) . . . . ? C7 Nd1 C9 C10 120.7(2) . . . . ? Al1 Nd1 C9 C10 -34.8(3) . . . . ? C2 Nd1 C9 C13 -110.3(3) . . . . ? C1 Nd1 C9 C13 144.7(3) . . . . ? C6 Nd1 C9 C13 50.5(3) . . . . ? C5 Nd1 C9 C13 -24.0(3) . . . . ? C10 Nd1 C9 C13 -122.4(4) . . . . ? C12 Nd1 C9 C13 166.5(4) . . . . ? C11 Nd1 C9 C13 -156.7(4) . . . . ? P1 Nd1 C9 C13 120.2(4) . . . . ? Al2 Nd1 C9 C13 9.9(3) . . . . ? C7 Nd1 C9 C13 -1.8(4) . . . . ? Al1 Nd1 C9 C13 -157.2(3) . . . . ? C2 Nd1 C9 P1 129.50(13) . . . . ? C1 Nd1 C9 P1 24.4(2) . . . . ? C6 Nd1 C9 P1 -69.69(13) . . . . ? C5 Nd1 C9 P1 -144.26(14) . . . . ? C10 Nd1 C9 P1 117.4(3) . . . . ? C12 Nd1 C9 P1 46.30(13) . . . . ? C11 Nd1 C9 P1 83.05(15) . . . . ? Al2 Nd1 C9 P1 -110.28(10) . . . . ? C7 Nd1 C9 P1 -121.99(18) . . . . ? Al1 Nd1 C9 P1 82.55(15) . . . . ? C13 C9 C10 C11 -173.0(3) . . . . ? P1 C9 C10 C11 -0.9(4) . . . . ? Nd1 C9 C10 C11 68.0(2) . . . . ? C13 C9 C10 C14 0.4(5) . . . . ? P1 C9 C10 C14 172.6(3) . . . . ? Nd1 C9 C10 C14 -118.6(3) . . . . ? C13 C9 C10 Nd1 119.0(3) . . . . ? P1 C9 C10 Nd1 -68.89(18) . . . . ? C2 Nd1 C10 C9 -169.4(2) . . . . ? C1 Nd1 C10 C9 111.8(2) . . . . ? C6 Nd1 C10 C9 -8.2(3) . . . . ? C5 Nd1 C10 C9 -77.4(2) . . . . ? C12 Nd1 C10 C9 85.0(2) . . . . ? C11 Nd1 C10 C9 118.8(3) . . . . ? P1 Nd1 C10 C9 39.55(19) . . . . ? Al2 Nd1 C10 C9 -58.1(2) . . . . ? C7 Nd1 C10 C9 -102.3(3) . . . . ? Al1 Nd1 C10 C9 155.4(2) . . . . ? C2 Nd1 C10 C11 71.8(2) . . . . ? C1 Nd1 C10 C11 -7.1(2) . . . . ? C6 Nd1 C10 C11 -127.03(19) . . . . ? C5 Nd1 C10 C11 163.8(2) . . . . ? C9 Nd1 C10 C11 -118.8(3) . . . . ? C12 Nd1 C10 C11 -33.80(19) . . . . ? P1 Nd1 C10 C11 -79.28(19) . . . . ? Al2 Nd1 C10 C11 -176.90(16) . . . . ? C7 Nd1 C10 C11 138.8(2) . . . . ? Al1 Nd1 C10 C11 36.5(2) . . . . ? C2 Nd1 C10 C14 -47.7(3) . . . . ? C1 Nd1 C10 C14 -126.5(3) . . . . ? C6 Nd1 C10 C14 113.5(3) . . . . ? C5 Nd1 C10 C14 44.3(3) . . . . ? C9 Nd1 C10 C14 121.7(4) . . . . ? C12 Nd1 C10 C14 -153.3(3) . . . . ? C11 Nd1 C10 C14 -119.5(3) . . . . ? P1 Nd1 C10 C14 161.2(3) . . . . ? Al2 Nd1 C10 C14 63.6(3) . . . . ? C7 Nd1 C10 C14 19.4(4) . . . . ? Al1 Nd1 C10 C14 -83.0(3) . . . . ? C9 C10 C11 C12 -0.4(4) . . . . ? C14 C10 C11 C12 -174.1(3) . . . . ? Nd1 C10 C11 C12 66.4(3) . . . . ? C9 C10 C11 C15 171.8(3) . . . . ? C14 C10 C11 C15 -1.9(5) . . . . ? Nd1 C10 C11 C15 -121.4(3) . . . . ? C9 C10 C11 Nd1 -66.8(3) . . . . ? C14 C10 C11 Nd1 119.5(3) . . . . ? C2 Nd1 C11 C12 135.4(2) . . . . ? C1 Nd1 C11 C12 55.8(2) . . . . ? C6 Nd1 C11 C12 -44.7(3) . . . . ? C5 Nd1 C11 C12 -136.1(2) . . . . ? C9 Nd1 C11 C12 -84.6(2) . . . . ? C10 Nd1 C11 C12 -118.5(3) . . . . ? P1 Nd1 C11 C12 -39.18(18) . . . . ? Al2 Nd1 C11 C12 -112.9(2) . . . . ? C7 Nd1 C11 C12 141.4(3) . . . . ? Al1 Nd1 C11 C12 95.10(19) . . . . ? C2 Nd1 C11 C10 -106.1(2) . . . . ? C1 Nd1 C11 C10 174.3(2) . . . . ? C6 Nd1 C11 C10 73.8(2) . . . . ? C5 Nd1 C11 C10 -17.5(2) . . . . ? C9 Nd1 C11 C10 33.96(19) . . . . ? C12 Nd1 C11 C10 118.5(3) . . . . ? P1 Nd1 C11 C10 79.34(19) . . . . ? Al2 Nd1 C11 C10 5.6(3) . . . . ? C7 Nd1 C11 C10 -100.1(3) . . . . ? Al1 Nd1 C11 C10 -146.38(19) . . . . ? C2 Nd1 C11 C15 12.9(3) . . . . ? C1 Nd1 C11 C15 -66.7(3) . . . . ? C6 Nd1 C11 C15 -167.2(3) . . . . ? C5 Nd1 C11 C15 101.4(3) . . . . ? C9 Nd1 C11 C15 152.9(4) . . . . ? C10 Nd1 C11 C15 119.0(4) . . . . ? C12 Nd1 C11 C15 -122.5(4) . . . . ? P1 Nd1 C11 C15 -161.7(3) . . . . ? Al2 Nd1 C11 C15 124.6(3) . . . . ? C7 Nd1 C11 C15 18.9(5) . . . . ? Al1 Nd1 C11 C15 -27.4(3) . . . . ? C10 C11 C12 C16 174.0(3) . . . . ? C15 C11 C12 C16 2.0(6) . . . . ? Nd1 C11 C12 C16 -120.6(4) . . . . ? C10 C11 C12 P1 1.5(4) . . . . ? C15 C11 C12 P1 -170.5(3) . . . . ? Nd1 C11 C12 P1 66.94(19) . . . . ? C10 C11 C12 Nd1 -65.4(2) . . . . ? C15 C11 C12 Nd1 122.6(3) . . . . ? C9 P1 C12 C11 -1.7(3) . . . . ? Nd1 P1 C12 C11 -67.5(2) . . . . ? C9 P1 C12 C16 -174.4(3) . . . . ? Nd1 P1 C12 C16 119.8(3) . . . . ? C9 P1 C12 Nd1 65.78(12) . . . . ? C2 Nd1 C12 C11 -45.2(2) . . . . ? C1 Nd1 C12 C11 -124.1(2) . . . . ? C6 Nd1 C12 C11 147.2(2) . . . . ? C5 Nd1 C12 C11 58.2(2) . . . . ? C9 Nd1 C12 C11 72.1(2) . . . . ? C10 Nd1 C12 C11 34.68(18) . . . . ? P1 Nd1 C12 C11 118.3(3) . . . . ? Al2 Nd1 C12 C11 121.5(2) . . . . ? C7 Nd1 C12 C11 -132.1(4) . . . . ? Al1 Nd1 C12 C11 -84.28(19) . . . . ? C2 Nd1 C12 C16 77.8(3) . . . . ? C1 Nd1 C12 C16 -1.1(3) . . . . ? C6 Nd1 C12 C16 -89.8(3) . . . . ? C5 Nd1 C12 C16 -178.8(3) . . . . ? C9 Nd1 C12 C16 -165.0(4) . . . . ? C10 Nd1 C12 C16 157.6(4) . . . . ? C11 Nd1 C12 C16 123.0(4) . . . . ? P1 Nd1 C12 C16 -118.7(4) . . . . ? Al2 Nd1 C12 C16 -115.6(3) . . . . ? C7 Nd1 C12 C16 -9.2(6) . . . . ? Al1 Nd1 C12 C16 38.7(3) . . . . ? C2 Nd1 C12 P1 -163.46(13) . . . . ? C1 Nd1 C12 P1 117.58(15) . . . . ? C6 Nd1 C12 P1 28.92(17) . . . . ? C5 Nd1 C12 P1 -60.1(2) . . . . ? C9 Nd1 C12 P1 -46.25(13) . . . . ? C10 Nd1 C12 P1 -83.63(15) . . . . ? C11 Nd1 C12 P1 -118.3(3) . . . . ? Al2 Nd1 C12 P1 3.1(3) . . . . ? C7 Nd1 C12 P1 109.5(3) . . . . ? Al1 Nd1 C12 P1 157.41(12) . . . . ? C20 Al3 C17 Nd2 -118.34(16) . . . . ? C19 Al3 C17 Nd2 119.24(16) . . . . ? C18 Al3 C17 Nd2 -3.78(17) . . . . ? C18 Nd2 C17 Al3 2.82(12) . . . . ? C21 Nd2 C17 Al3 89.1(2) . . . . ? C22 Nd2 C17 Al3 152.93(13) . . . . ? C25 Nd2 C17 Al3 -126.63(13) . . . . ? C26 Nd2 C17 Al3 -127.31(12) . . . . ? C28 Nd2 C17 Al3 -77.25(13) . . . . ? C27 Nd2 C17 Al3 -101.48(13) . . . . ? P2 Nd2 C17 Al3 -80.57(14) . . . . ? Al4 Nd2 C17 Al3 113.73(10) . . . . ? C24 Nd2 C17 Al3 87.48(13) . . . . ? C20 Al3 C18 Nd2 120.02(16) . . . . ? C19 Al3 C18 Nd2 -116.42(17) . . . . ? C17 Al3 C18 Nd2 3.77(17) . . . . ? C17 Nd2 C18 Al3 -2.81(12) . . . . ? C21 Nd2 C18 Al3 -146.16(13) . . . . ? C22 Nd2 C18 Al3 -75.5(2) . . . . ? C25 Nd2 C18 Al3 124.57(13) . . . . ? C26 Nd2 C18 Al3 86.94(16) . . . . ? C28 Nd2 C18 Al3 95.70(13) . . . . ? C27 Nd2 C18 Al3 75.88(14) . . . . ? P2 Nd2 C18 Al3 130.05(11) . . . . ? Al4 Nd2 C18 Al3 -105.89(11) . . . . ? C24 Nd2 C18 Al3 -80.82(13) . . . . ? C23 Al4 C21 Nd2 167.97(17) . . . . ? C24 Al4 C21 Nd2 -64.71(14) . . . . ? C22 Al4 C21 Nd2 46.09(14) . . . . ? C17 Nd2 C21 Al4 36.5(2) . . . . ? C18 Nd2 C21 Al4 117.83(13) . . . . ? C22 Nd2 C21 Al4 -31.57(12) . . . . ? C25 Nd2 C21 Al4 -114.94(13) . . . . ? C26 Nd2 C21 Al4 -103.57(13) . . . . ? C28 Nd2 C21 Al4 -158.98(11) . . . . ? C27 Nd2 C21 Al4 -128.75(14) . . . . ? P2 Nd2 C21 Al4 -151.17(11) . . . . ? C24 Nd2 C21 Al4 38.21(11) . . . . ? Al3 Nd2 C21 Al4 90.85(12) . . . . ? C23 Al4 C22 Nd2 -168.25(16) . . . . ? C24 Al4 C22 Nd2 65.19(15) . . . . ? C21 Al4 C22 Nd2 -45.41(14) . . . . ? C17 Nd2 C22 Al4 -114.61(13) . . . . ? C18 Nd2 C22 Al4 -44.3(3) . . . . ? C21 Nd2 C22 Al4 31.86(12) . . . . ? C25 Nd2 C22 Al4 119.76(13) . . . . ? C26 Nd2 C22 Al4 149.19(13) . . . . ? C28 Nd2 C22 Al4 147.04(12) . . . . ? C27 Nd2 C22 Al4 164.73(11) . . . . ? P2 Nd2 C22 Al4 106.91(10) . . . . ? C24 Nd2 C22 Al4 -38.50(11) . . . . ? Al3 Nd2 C22 Al4 -93.73(11) . . . . ? C23 Al4 C24 Nd2 -179.77(18) . . . . ? C22 Al4 C24 Nd2 -57.77(13) . . . . ? C21 Al4 C24 Nd2 56.40(12) . . . . ? C17 Nd2 C24 Al4 136.97(14) . . . . ? C18 Nd2 C24 Al4 -141.18(14) . . . . ? C21 Nd2 C24 Al4 -41.97(12) . . . . ? C22 Nd2 C24 Al4 41.87(12) . . . . ? C25 Nd2 C24 Al4 5.2(2) . . . . ? C26 Nd2 C24 Al4 55.2(2) . . . . ? C28 Nd2 C24 Al4 -153.6(3) . . . . ? C27 Nd2 C24 Al4 114.3(2) . . . . ? P2 Nd2 C24 Al4 -60.1(2) . . . . ? Al3 Nd2 C24 Al4 178.15(12) . . . . ? C28 P2 C25 C26 1.5(3) . . . . ? Nd2 P2 C25 C26 68.4(2) . . . . ? C28 P2 C25 C29 175.7(3) . . . . ? Nd2 P2 C25 C29 -117.3(3) . . . . ? C28 P2 C25 Nd2 -66.93(13) . . . . ? C17 Nd2 C25 C26 -1.4(3) . . . . ? C18 Nd2 C25 C26 -107.9(2) . . . . ? C21 Nd2 C25 C26 158.2(2) . . . . ? C22 Nd2 C25 C26 82.5(2) . . . . ? C28 Nd2 C25 C26 -71.4(2) . . . . ? C27 Nd2 C25 C26 -34.6(2) . . . . ? P2 Nd2 C25 C26 -117.2(3) . . . . ? Al4 Nd2 C25 C26 119.2(2) . . . . ? C24 Nd2 C25 C26 115.9(2) . . . . ? Al3 Nd2 C25 C26 -53.6(3) . . . . ? C17 Nd2 C25 C29 -124.4(3) . . . . ? C18 Nd2 C25 C29 129.1(3) . . . . ? C21 Nd2 C25 C29 35.2(3) . . . . ? C22 Nd2 C25 C29 -40.5(3) . . . . ? C26 Nd2 C25 C29 -123.0(4) . . . . ? C28 Nd2 C25 C29 165.6(4) . . . . ? C27 Nd2 C25 C29 -157.6(4) . . . . ? P2 Nd2 C25 C29 119.8(4) . . . . ? Al4 Nd2 C25 C29 -3.8(3) . . . . ? C24 Nd2 C25 C29 -7.1(4) . . . . ? Al3 Nd2 C25 C29 -176.6(3) . . . . ? C17 Nd2 C25 P2 115.82(14) . . . . ? C18 Nd2 C25 P2 9.31(19) . . . . ? C21 Nd2 C25 P2 -84.59(14) . . . . ? C22 Nd2 C25 P2 -160.30(14) . . . . ? C26 Nd2 C25 P2 117.2(3) . . . . ? C28 Nd2 C25 P2 45.84(13) . . . . ? C27 Nd2 C25 P2 82.58(16) . . . . ? Al4 Nd2 C25 P2 -123.60(10) . . . . ? C24 Nd2 C25 P2 -126.91(16) . . . . ? Al3 Nd2 C25 P2 63.62(17) . . . . ? C29 C25 C26 C27 -174.9(3) . . . . ? P2 C25 C26 C27 -0.8(4) . . . . ? Nd2 C25 C26 C27 67.9(3) . . . . ? C29 C25 C26 C30 -1.3(6) . . . . ? P2 C25 C26 C30 172.8(3) . . . . ? Nd2 C25 C26 C30 -118.5(3) . . . . ? C29 C25 C26 Nd2 117.2(4) . . . . ? P2 C25 C26 Nd2 -68.76(19) . . . . ? C17 Nd2 C26 C25 178.9(2) . . . . ? C18 Nd2 C26 C25 96.3(2) . . . . ? C21 Nd2 C26 C25 -23.8(3) . . . . ? C22 Nd2 C26 C25 -92.9(2) . . . . ? C28 Nd2 C26 C25 84.9(2) . . . . ? C27 Nd2 C26 C25 118.5(3) . . . . ? P2 Nd2 C26 C25 39.82(19) . . . . ? Al4 Nd2 C26 C25 -70.5(2) . . . . ? C24 Nd2 C26 C25 -105.2(3) . . . . ? Al3 Nd2 C26 C25 143.29(19) . . . . ? C17 Nd2 C26 C27 60.4(2) . . . . ? C18 Nd2 C26 C27 -22.2(3) . . . . ? C21 Nd2 C26 C27 -142.3(2) . . . . ? C22 Nd2 C26 C27 148.6(2) . . . . ? C25 Nd2 C26 C27 -118.5(3) . . . . ? C28 Nd2 C26 C27 -33.6(2) . . . . ? P2 Nd2 C26 C27 -78.7(2) . . . . ? Al4 Nd2 C26 C27 170.95(19) . . . . ? C24 Nd2 C26 C27 136.3(2) . . . . ? Al3 Nd2 C26 C27 24.8(2) . . . . ? C17 Nd2 C26 C30 -58.7(3) . . . . ? C18 Nd2 C26 C30 -141.3(3) . . . . ? C21 Nd2 C26 C30 98.6(3) . . . . ? C22 Nd2 C26 C30 29.5(3) . . . . ? C25 Nd2 C26 C30 122.4(4) . . . . ? C28 Nd2 C26 C30 -152.7(3) . . . . ? C27 Nd2 C26 C30 -119.1(4) . . . . ? P2 Nd2 C26 C30 162.2(3) . . . . ? Al4 Nd2 C26 C30 51.9(3) . . . . ? C24 Nd2 C26 C30 17.2(4) . . . . ? Al3 Nd2 C26 C30 -94.3(3) . . . . ? C25 C26 C27 C28 -0.5(4) . . . . ? C30 C26 C27 C28 -174.4(3) . . . . ? Nd2 C26 C27 C28 66.5(3) . . . . ? C25 C26 C27 C31 171.0(3) . . . . ? C30 C26 C27 C31 -2.8(5) . . . . ? Nd2 C26 C27 C31 -122.0(3) . . . . ? C25 C26 C27 Nd2 -67.0(3) . . . . ? C30 C26 C27 Nd2 119.2(3) . . . . ? C17 Nd2 C27 C28 122.2(2) . . . . ? C18 Nd2 C27 C28 44.1(2) . . . . ? C21 Nd2 C27 C28 -66.6(3) . . . . ? C22 Nd2 C27 C28 -150.9(2) . . . . ? C25 Nd2 C27 C28 -84.7(2) . . . . ? C26 Nd2 C27 C28 -118.8(3) . . . . ? P2 Nd2 C27 C28 -38.94(18) . . . . ? Al4 Nd2 C27 C28 -133.04(19) . . . . ? C24 Nd2 C27 C28 144.6(3) . . . . ? Al3 Nd2 C27 C28 83.0(2) . . . . ? C17 Nd2 C27 C26 -119.0(2) . . . . ? C18 Nd2 C27 C26 162.9(2) . . . . ? C21 Nd2 C27 C26 52.2(3) . . . . ? C22 Nd2 C27 C26 -32.2(2) . . . . ? C25 Nd2 C27 C26 34.0(2) . . . . ? C28 Nd2 C27 C26 118.8(3) . . . . ? P2 Nd2 C27 C26 79.8(2) . . . . ? Al4 Nd2 C27 C26 -14.3(3) . . . . ? C24 Nd2 C27 C26 -96.6(3) . . . . ? Al3 Nd2 C27 C26 -158.3(2) . . . . ? C17 Nd2 C27 C31 -0.1(3) . . . . ? C18 Nd2 C27 C31 -78.2(3) . . . . ? C21 Nd2 C27 C31 171.1(3) . . . . ? C22 Nd2 C27 C31 86.7(3) . . . . ? C25 Nd2 C27 C31 152.9(4) . . . . ? C26 Nd2 C27 C31 118.9(4) . . . . ? C28 Nd2 C27 C31 -122.3(4) . . . . ? P2 Nd2 C27 C31 -161.3(3) . . . . ? Al4 Nd2 C27 C31 104.6(3) . . . . ? C24 Nd2 C27 C31 22.3(5) . . . . ? Al3 Nd2 C27 C31 -39.4(3) . . . . ? C26 C27 C28 C32 174.3(3) . . . . ? C31 C27 C28 C32 3.0(6) . . . . ? Nd2 C27 C28 C32 -120.2(4) . . . . ? C26 C27 C28 P2 1.6(4) . . . . ? C31 C27 C28 P2 -169.7(3) . . . . ? Nd2 C27 C28 P2 67.06(19) . . . . ? C26 C27 C28 Nd2 -65.4(2) . . . . ? C31 C27 C28 Nd2 123.2(3) . . . . ? C25 P2 C28 C27 -1.8(3) . . . . ? Nd2 P2 C28 C27 -67.3(2) . . . . ? C25 P2 C28 C32 -174.6(3) . . . . ? Nd2 P2 C28 C32 119.9(3) . . . . ? C25 P2 C28 Nd2 65.50(13) . . . . ? C17 Nd2 C28 C27 -57.3(2) . . . . ? C18 Nd2 C28 C27 -136.6(2) . . . . ? C21 Nd2 C28 C27 131.9(2) . . . . ? C22 Nd2 C28 C27 37.5(3) . . . . ? C25 Nd2 C28 C27 72.0(2) . . . . ? C26 Nd2 C28 C27 34.69(19) . . . . ? P2 Nd2 C28 C27 118.5(3) . . . . ? Al4 Nd2 C28 C27 96.9(3) . . . . ? C24 Nd2 C28 C27 -124.1(4) . . . . ? Al3 Nd2 C28 C27 -96.4(2) . . . . ? C17 Nd2 C28 C32 64.7(3) . . . . ? C18 Nd2 C28 C32 -14.6(3) . . . . ? C21 Nd2 C28 C32 -106.1(3) . . . . ? C22 Nd2 C28 C32 159.5(3) . . . . ? C25 Nd2 C28 C32 -166.0(4) . . . . ? C26 Nd2 C28 C32 156.7(4) . . . . ? C27 Nd2 C28 C32 122.0(4) . . . . ? P2 Nd2 C28 C32 -119.5(4) . . . . ? Al4 Nd2 C28 C32 -141.0(3) . . . . ? C24 Nd2 C28 C32 -2.1(6) . . . . ? Al3 Nd2 C28 C32 25.6(3) . . . . ? C17 Nd2 C28 P2 -175.81(14) . . . . ? C18 Nd2 C28 P2 104.95(15) . . . . ? C21 Nd2 C28 P2 13.39(18) . . . . ? C22 Nd2 C28 P2 -81.01(18) . . . . ? C25 Nd2 C28 P2 -46.48(13) . . . . ? C26 Nd2 C28 P2 -83.79(15) . . . . ? C27 Nd2 C28 P2 -118.5(3) . . . . ? Al4 Nd2 C28 P2 -21.5(3) . . . . ? C24 Nd2 C28 P2 117.4(4) . . . . ? Al3 Nd2 C28 P2 145.09(12) . . . . ? # End of Crystallographic Information File for Compound1b # Attachment 'Compound2b.cif' # Compound 2b #=================================================================== #Project name EX116 Prepared by KWT May 2007 data_Compound2b _database_code_depnum_ccdc_archive 'CCDC 647980' _audit_update_record ; 2007-05-18 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C20 H48 Al2 Nd P Si2' _chemical_formula_sum 'C20 H48 Al2 Nd P Si2' _chemical_formula_weight 573.93 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' Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Nd Nd -0.1943 3.0179 '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' _symmetry_space_group_name_HALL '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.9507(3) _cell_length_b 10.5055(3) _cell_length_c 15.9152(4) _cell_angle_alpha 73.574(1) _cell_angle_beta 86.100(1) _cell_angle_gamma 68.712(1) _cell_volume 1485.82(7) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 22887 _cell_measurement_theta_min 2.20 _cell_measurement_theta_max 30.06 _exptl_crystal_description prism _exptl_crystal_colour green _exptl_crystal_size_max 0.70 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.283 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 594 _exptl_absorpt_coefficient_mu 1.945 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.34445 _exptl_absorpt_correction_T_max 0.72361 _exptl_absorpt_process_details ; Bruker AXS (2003). SHELXTL. Version 6.14. Bruker AXS Inc., Madison, Wisconsin, USA. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker-AXS SMART 2K CCD' _diffrn_measurement_method 'omega scans in four \f settings' _diffrn_detector_area_resol_mean '48 \um' _diffrn_standards_number 665 _diffrn_standards_interval_count 1 _diffrn_standards_interval_time 28h _diffrn_standards_decay_% 0 _diffrn_reflns_number 25087 _diffrn_reflns_av_R_equivalents 0.0140 _diffrn_reflns_av_sigmaI/netI 0.0140 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.17 _diffrn_reflns_theta_max 30.06 _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 30.06 _diffrn_measured_fraction_theta_full 0.997 _reflns_number_total 8673 _reflns_number_gt 8273 _reflns_threshold_expression I>2\s(I) _computing_data_collection ; Bruker (1999). SMART, version 5.059, Bruker AXS Inc., Madison, Wisconsin, USA. ; _computing_cell_refinement ; Bruker (2001). SAINT, version 6.02a, Bruker AXS Inc., Madison, Wisconsin, USA. ; _computing_data_reduction ; Bruker (2001). SAINT, version 6.02a, Bruker AXS Inc., Madison, Wisconsin, USA. ; _computing_structure_solution ; Sheldrick, G. M. (1997). SHELXS97 and SHELXL97. University of G\"ottingen, Germany. ; _computing_structure_refinement ; Sheldrick, G. M. (1997). SHELXS97 and SHELXL97. University of G\"ottingen, Germany. ; _computing_molecular_graphics ; Brandenburg, K. (2005). DIAMOND. Version 3.1. Crystal Impact GbR, Bonn, Germany. ; _computing_publication_material ; Bruker AXS (2003). SHELXTL. Version 6.14. Bruker AXS Inc., Madison, Wisconsin, USA. ; _refine_special_details ; Refinement of F^2^ against ALL reflections, except for 0 0 1, which was evidently in error due to shadowing or removed during integration due to too large Lorentz functions (peak width). 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. H atoms belonging to coordinating methyl groups were refined as rigid pyramidal groups (DFIX C-H 0.98 and H-H 1.60 \%A) with U~iso~(H) set to be 1.5 times that of the parent carbon atom. The refinement allows for the threefold axis of the pyramidal rigid body to be non-parallel with the C-Al bond axis. The remaining exo methyl groups were refined as rigid pyramidal groups (AFIX 137) rotating around the Al-C bond vector with U~iso~(H) set to be 1.5 times that of the parent carbon atom. All other methyl groups were refined as rigid pyramidal groups (AFIX 137) with U~iso~(H) set to be 1.5 times that of the parent carbon atom. The largest positive residual density (0.46 e/\%A^3^) is located 0.71 \%A from atom Nd1. The largest negative residual density (-0.39 e/\%A^3^) is located 0.71 \%A from atom Nd1. COMMENT on checkCIF alerts: The A & B alerts all pertain to calculations of M-C-H angles of the refined coordinated methyl groups. The refinement allows for the threefold axis of the pyramidal rigid body to be non-parallel with the C-Al bond axis, which generates the alerts. This is however a bona fide structural feature of the coordinated methyl groups. ; _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^)+(0.0181P)^2^+0.3575P] 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 8673 _refine_ls_number_parameters 283 _refine_ls_number_restraints 24 _refine_ls_R_factor_all 0.0152 _refine_ls_R_factor_gt 0.0139 _refine_ls_wR_factor_ref 0.0373 _refine_ls_wR_factor_gt 0.0365 _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_restrained_S_all 1.093 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.458 _refine_diff_density_min -0.390 _refine_diff_density_rms 0.051 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 Nd1 Nd 0.732175(6) 0.683165(6) 0.678288(3) 0.01881(2) Uani 1 1 d . . . P1 P 0.77422(3) 0.60813(3) 0.866826(18) 0.02019(5) Uani 1 1 d . . . Si1 Si 1.03462(3) 0.33320(4) 0.84790(2) 0.02565(6) Uani 1 1 d . . . Al1 Al 0.86787(4) 0.91011(4) 0.69008(3) 0.02821(8) Uani 1 1 d . . . C1 C 0.98454(13) 0.71699(14) 0.66363(9) 0.0290(2) Uani 1 1 d D . . H1A H 0.9780(17) 0.7084(17) 0.6045(8) 0.035 Uiso 1 1 d D . . H1B H 1.0010(17) 0.6233(14) 0.7071(9) 0.035 Uiso 1 1 d D . . H1C H 1.0769(15) 0.7327(17) 0.6648(10) 0.035 Uiso 1 1 d D . . Si2 Si 0.43714(3) 0.77910(4) 0.87230(2) 0.02498(6) Uani 1 1 d . . . Al2 Al 0.64800(4) 0.67662(4) 0.50606(2) 0.02671(7) Uani 1 1 d . . . C2 C 0.64815(14) 0.95006(13) 0.67890(9) 0.0274(2) Uani 1 1 d D . . H2A H 0.6251(17) 1.0436(13) 0.6887(10) 0.033 Uiso 1 1 d D . . H2B H 0.5907(17) 0.9048(15) 0.7207(9) 0.033 Uiso 1 1 d D . . H2C H 0.6081(17) 0.9694(16) 0.6199(8) 0.033 Uiso 1 1 d D . . C3 C 0.8969(2) 1.06398(17) 0.59470(12) 0.0454(4) Uani 1 1 d . . . H3A H 0.9981 1.0556 0.5959 0.068 Uiso 1 1 calc R . . H3B H 0.8349 1.1562 0.6026 0.068 Uiso 1 1 calc R . . H3C H 0.8721 1.0565 0.5382 0.068 Uiso 1 1 calc R . . C4 C 0.92037(16) 0.89948(16) 0.81008(10) 0.0379(3) Uani 1 1 d . . . H4A H 0.9637 0.9706 0.8074 0.057 Uiso 1 1 calc R . . H4B H 0.9899 0.8044 0.8376 0.057 Uiso 1 1 calc R . . H4C H 0.8336 0.9181 0.8446 0.057 Uiso 1 1 calc R . . C5 C 0.48278(14) 0.73537(14) 0.58840(8) 0.0288(2) Uani 1 1 d D . . H5A H 0.4133(16) 0.8077(14) 0.5425(8) 0.035 Uiso 1 1 d D . . H5B H 0.4684(17) 0.7805(16) 0.6372(9) 0.035 Uiso 1 1 d D . . H5C H 0.4467(17) 0.6579(13) 0.6118(10) 0.035 Uiso 1 1 d D . . C6 C 0.81217(16) 0.49913(14) 0.57533(9) 0.0319(3) Uani 1 1 d D . . H6A H 0.7774(17) 0.4193(16) 0.5946(10) 0.038 Uiso 1 1 d D . . H6B H 0.8833(16) 0.4763(18) 0.6225(9) 0.038 Uiso 1 1 d D . . H6C H 0.8723(16) 0.4814(18) 0.5248(8) 0.038 Uiso 1 1 d D . . C7 C 0.57720(19) 0.63390(17) 0.40936(9) 0.0396(3) Uani 1 1 d . . . H7A H 0.5656 0.7119 0.3558 0.059 Uiso 1 1 calc R . . H7B H 0.4839 0.6230 0.4238 0.059 Uiso 1 1 calc R . . H7C H 0.6467 0.5454 0.4001 0.059 Uiso 1 1 calc R . . C8 C 0.72973(16) 0.83147(14) 0.47634(9) 0.0334(3) Uani 1 1 d . . . H8A H 0.6563 0.9208 0.4439 0.050 Uiso 1 1 calc R . . H8B H 0.8137 0.8065 0.4401 0.050 Uiso 1 1 calc R . . H8C H 0.7592 0.8429 0.5304 0.050 Uiso 1 1 calc R . . C9 C 0.84064(11) 0.45542(11) 0.82761(7) 0.02015(19) Uani 1 1 d . . . C10 C 0.72505(12) 0.42752(11) 0.79882(7) 0.02036(19) Uani 1 1 d . . . C11 C 0.74068(15) 0.29377(13) 0.77514(9) 0.0293(2) Uani 1 1 d . . . H11A H 0.7191 0.2266 0.8259 0.044 Uiso 1 1 calc R . . H11B H 0.8397 0.2507 0.7580 0.044 Uiso 1 1 calc R . . H11C H 0.6733 0.3172 0.7262 0.044 Uiso 1 1 calc R . . C12 C 0.58700(11) 0.53089(11) 0.80470(7) 0.01983(19) Uani 1 1 d . . . C13 C 0.44937(13) 0.51079(14) 0.78866(8) 0.0284(2) Uani 1 1 d . . . H13A H 0.4321 0.4410 0.8396 0.043 Uiso 1 1 calc R . . H13B H 0.4581 0.4765 0.7366 0.043 Uiso 1 1 calc R . . H13C H 0.3685 0.6017 0.7794 0.043 Uiso 1 1 calc R . . C14 C 0.59359(11) 0.64029(11) 0.83783(7) 0.01954(18) Uani 1 1 d . . . C15 C 1.13356(14) 0.42187(17) 0.89288(10) 0.0391(3) Uani 1 1 d . . . H15A H 1.2359 0.3615 0.9024 0.059 Uiso 1 1 calc R . . H15B H 1.0930 0.4368 0.9487 0.059 Uiso 1 1 calc R . . H15C H 1.1236 0.5138 0.8512 0.059 Uiso 1 1 calc R . . C16 C 1.04522(15) 0.16341(15) 0.93082(9) 0.0360(3) Uani 1 1 d . . . H16A H 1.1464 0.0997 0.9420 0.054 Uiso 1 1 calc R . . H16B H 0.9907 0.1179 0.9085 0.054 Uiso 1 1 calc R . . H16C H 1.0041 0.1835 0.9854 0.054 Uiso 1 1 calc R . . C17 C 1.12487(15) 0.29197(15) 0.74651(9) 0.0379(3) Uani 1 1 d . . . H17A H 1.2251 0.2274 0.7615 0.057 Uiso 1 1 calc R . . H17B H 1.1234 0.3803 0.7036 0.057 Uiso 1 1 calc R . . H17C H 1.0734 0.2466 0.7215 0.057 Uiso 1 1 calc R . . C18 C 0.50888(17) 0.89090(17) 0.91538(11) 0.0423(3) Uani 1 1 d . . . H18A H 0.4292 0.9604 0.9367 0.063 Uiso 1 1 calc R . . H18B H 0.5557 0.9409 0.8684 0.063 Uiso 1 1 calc R . . H18C H 0.5793 0.8300 0.9636 0.063 Uiso 1 1 calc R . . C19 C 0.30132(14) 0.89732(14) 0.78127(9) 0.0334(3) Uani 1 1 d . . . H19A H 0.2679 0.8391 0.7555 0.050 Uiso 1 1 calc R . . H19B H 0.3458 0.9531 0.7362 0.050 Uiso 1 1 calc R . . H19C H 0.2191 0.9617 0.8044 0.050 Uiso 1 1 calc R . . C20 C 0.34411(17) 0.68883(17) 0.96199(10) 0.0424(3) Uani 1 1 d . . . H20A H 0.3081 0.6279 0.9406 0.064 Uiso 1 1 calc R . . H20B H 0.2630 0.7605 0.9807 0.064 Uiso 1 1 calc R . . H20C H 0.4124 0.6307 1.0118 0.064 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 Nd1 0.02327(3) 0.01871(3) 0.01692(3) -0.00558(2) 0.00128(2) -0.00999(2) P1 0.02008(12) 0.02282(13) 0.01899(12) -0.00887(10) -0.00052(9) -0.00670(10) Si1 0.02021(14) 0.02571(15) 0.02415(15) -0.00458(12) 0.00249(11) -0.00242(11) Al1 0.03011(18) 0.02710(17) 0.0355(2) -0.01396(15) 0.00542(15) -0.01634(15) C1 0.0263(6) 0.0295(6) 0.0348(6) -0.0120(5) 0.0059(5) -0.0127(5) Si2 0.02227(14) 0.02575(15) 0.02300(15) -0.00891(12) 0.00379(11) -0.00303(12) Al2 0.0392(2) 0.02690(17) 0.01891(16) -0.00670(13) -0.00103(14) -0.01684(15) C2 0.0295(6) 0.0210(5) 0.0323(6) -0.0074(4) 0.0019(5) -0.0100(4) C3 0.0589(10) 0.0378(8) 0.0527(9) -0.0190(7) 0.0204(8) -0.0310(7) C4 0.0390(7) 0.0412(7) 0.0457(8) -0.0214(6) -0.0002(6) -0.0210(6) C5 0.0323(6) 0.0305(6) 0.0258(6) -0.0071(5) -0.0033(5) -0.0136(5) C6 0.0432(7) 0.0274(6) 0.0250(6) -0.0106(5) 0.0032(5) -0.0102(5) C7 0.0606(9) 0.0446(8) 0.0252(6) -0.0116(6) -0.0025(6) -0.0301(7) C8 0.0457(7) 0.0327(6) 0.0268(6) -0.0048(5) -0.0006(5) -0.0223(6) C9 0.0211(5) 0.0199(5) 0.0181(4) -0.0057(4) 0.0015(4) -0.0056(4) C10 0.0252(5) 0.0188(5) 0.0176(4) -0.0051(4) 0.0021(4) -0.0086(4) C11 0.0379(6) 0.0217(5) 0.0315(6) -0.0103(5) 0.0037(5) -0.0124(5) C12 0.0206(5) 0.0218(5) 0.0179(4) -0.0041(4) 0.0013(4) -0.0097(4) C13 0.0261(5) 0.0322(6) 0.0308(6) -0.0071(5) 0.0008(4) -0.0162(5) C14 0.0193(4) 0.0217(5) 0.0172(4) -0.0061(4) 0.0017(3) -0.0065(4) C15 0.0236(6) 0.0501(8) 0.0411(7) -0.0100(6) -0.0039(5) -0.0114(6) C16 0.0324(6) 0.0301(6) 0.0314(6) 0.0002(5) 0.0014(5) -0.0017(5) C17 0.0346(7) 0.0317(6) 0.0336(7) -0.0064(5) 0.0117(5) 0.0002(5) C18 0.0389(7) 0.0426(8) 0.0492(8) -0.0310(7) 0.0022(6) -0.0054(6) C19 0.0247(6) 0.0304(6) 0.0347(7) -0.0058(5) 0.0010(5) -0.0004(5) C20 0.0389(7) 0.0428(8) 0.0322(7) -0.0059(6) 0.0152(6) -0.0053(6) _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 Nd1 C2 2.6216(12) . ? Nd1 C1 2.6473(12) . ? Nd1 C6 2.7483(13) . ? Nd1 C5 2.7490(12) . ? Nd1 C9 2.7920(11) . ? Nd1 C14 2.8071(10) . ? Nd1 C10 2.8467(11) . ? Nd1 C12 2.8559(10) . ? Nd1 P1 2.8972(3) . ? Nd1 Al2 2.9462(4) . ? Nd1 Al1 3.1887(4) . ? Nd1 H1B 2.558(16) . ? Nd1 H2B 2.498(16) . ? Nd1 H5B 2.504(16) . ? Nd1 H6B 2.512(17) . ? P1 C9 1.7722(11) . ? P1 C14 1.7724(11) . ? Si1 C16 1.8669(14) . ? Si1 C15 1.8677(16) . ? Si1 C17 1.8744(14) . ? Si1 C9 1.8787(11) . ? Al1 C3 1.9729(16) . ? Al1 C4 1.9762(15) . ? Al1 C2 2.0814(13) . ? Al1 C1 2.0851(13) . ? C1 H1A 0.979(12) . ? C1 H1B 0.994(12) . ? C1 H1C 0.993(12) . ? Si2 C20 1.8671(15) . ? Si2 C18 1.8682(16) . ? Si2 C19 1.8703(13) . ? Si2 C14 1.8812(11) . ? Al2 C7 1.9581(13) . ? Al2 C8 2.0012(13) . ? Al2 C5 2.0564(14) . ? Al2 C6 2.0571(14) . ? C2 H2A 0.980(11) . ? C2 H2B 0.981(12) . ? C2 H2C 0.983(11) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.981(11) . ? C5 H5B 0.997(12) . ? C5 H5C 0.976(12) . ? C6 H6A 0.984(12) . ? C6 H6B 0.985(12) . ? C6 H6C 0.989(12) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 C10 1.4182(15) . ? C10 C12 1.4255(15) . ? C10 C11 1.5078(15) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 C14 1.4161(15) . ? C12 C13 1.5078(15) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? 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 C2 Nd1 C1 80.26(4) . . ? C2 Nd1 C6 145.20(4) . . ? C1 Nd1 C6 92.33(4) . . ? C2 Nd1 C5 91.17(4) . . ? C1 Nd1 C5 144.28(4) . . ? C6 Nd1 C5 75.15(4) . . ? C2 Nd1 C9 123.31(4) . . ? C1 Nd1 C9 89.62(4) . . ? C6 Nd1 C9 90.30(4) . . ? C5 Nd1 C9 123.08(4) . . ? C2 Nd1 C14 85.99(4) . . ? C1 Nd1 C14 123.15(4) . . ? C6 Nd1 C14 125.12(4) . . ? C5 Nd1 C14 90.33(4) . . ? C9 Nd1 C14 54.17(3) . . ? C2 Nd1 C10 135.30(4) . . ? C1 Nd1 C10 116.30(4) . . ? C6 Nd1 C10 78.40(4) . . ? C5 Nd1 C10 94.16(4) . . ? C9 Nd1 C10 29.11(3) . . ? C14 Nd1 C10 49.69(3) . . ? C2 Nd1 C12 111.69(4) . . ? C1 Nd1 C12 138.20(4) . . ? C6 Nd1 C12 96.52(4) . . ? C5 Nd1 C12 77.17(3) . . ? C9 Nd1 C12 49.72(3) . . ? C14 Nd1 C12 28.95(3) . . ? C10 Nd1 C12 28.95(3) . . ? C2 Nd1 P1 87.43(3) . . ? C1 Nd1 P1 88.02(3) . . ? C6 Nd1 P1 126.54(3) . . ? C5 Nd1 P1 126.46(3) . . ? C9 Nd1 P1 36.24(2) . . ? C14 Nd1 P1 36.16(2) . . ? C10 Nd1 P1 54.50(2) . . ? C12 Nd1 P1 54.36(2) . . ? C2 Nd1 Al2 107.86(3) . . ? C1 Nd1 Al2 107.80(3) . . ? C6 Nd1 Al2 42.17(3) . . ? C5 Nd1 Al2 42.15(3) . . ? C9 Nd1 Al2 128.15(2) . . ? C14 Nd1 Al2 128.87(2) . . ? C10 Nd1 Al2 105.54(2) . . ? C12 Nd1 Al2 105.98(2) . . ? P1 Nd1 Al2 159.363(10) . . ? C2 Nd1 Al1 40.53(3) . . ? C1 Nd1 Al1 40.55(3) . . ? C6 Nd1 Al1 128.44(3) . . ? C5 Nd1 Al1 127.12(3) . . ? C9 Nd1 Al1 105.19(2) . . ? C14 Nd1 Al1 102.72(2) . . ? C10 Nd1 Al1 133.00(2) . . ? C12 Nd1 Al1 131.08(2) . . ? P1 Nd1 Al1 80.741(10) . . ? Al2 Nd1 Al1 119.893(11) . . ? C2 Nd1 H1B 96.4(3) . . ? C1 Nd1 H1B 21.9(3) . . ? C6 Nd1 H1B 87.5(4) . . ? C5 Nd1 H1B 158.7(3) . . ? C9 Nd1 H1B 68.3(3) . . ? C14 Nd1 H1B 110.0(3) . . ? C10 Nd1 H1B 94.4(3) . . ? C12 Nd1 H1B 117.8(3) . . ? P1 Nd1 H1B 73.9(3) . . ? Al2 Nd1 H1B 116.6(3) . . ? Al1 Nd1 H1B 56.0(3) . . ? C2 Nd1 H2B 21.9(3) . . ? C1 Nd1 H2B 97.6(3) . . ? C6 Nd1 H2B 157.1(3) . . ? C5 Nd1 H2B 84.9(4) . . ? C9 Nd1 H2B 110.3(3) . . ? C14 Nd1 H2B 65.1(3) . . ? C10 Nd1 H2B 114.8(3) . . ? C12 Nd1 H2B 89.8(3) . . ? P1 Nd1 H2B 74.7(3) . . ? Al2 Nd1 H2B 114.9(3) . . ? Al1 Nd1 H2B 57.1(3) . . ? H1B Nd1 H2B 109.0(5) . . ? C2 Nd1 H5B 76.0(3) . . ? C1 Nd1 H5B 149.1(4) . . ? C6 Nd1 H5B 96.0(3) . . ? C5 Nd1 H5B 21.2(3) . . ? C9 Nd1 H5B 120.0(4) . . ? C14 Nd1 H5B 74.8(3) . . ? C10 Nd1 H5B 94.6(4) . . ? C12 Nd1 H5B 70.3(4) . . ? P1 Nd1 H5B 110.2(3) . . ? Al2 Nd1 H5B 62.4(3) . . ? Al1 Nd1 H5B 115.8(3) . . ? H1B Nd1 H5B 170.9(4) . . ? H2B Nd1 H5B 65.4(5) . . ? C2 Nd1 H6B 152.3(4) . . ? C1 Nd1 H6B 78.7(3) . . ? C6 Nd1 H6B 21.0(3) . . ? C5 Nd1 H6B 95.4(3) . . ? C9 Nd1 H6B 74.5(3) . . ? C14 Nd1 H6B 120.8(4) . . ? C10 Nd1 H6B 71.1(4) . . ? C12 Nd1 H6B 96.1(4) . . ? P1 Nd1 H6B 109.6(3) . . ? Al2 Nd1 H6B 62.5(3) . . ? Al1 Nd1 H6B 118.8(3) . . ? H1B Nd1 H6B 69.1(5) . . ? H2B Nd1 H6B 174.0(4) . . ? H5B Nd1 H6B 115.7(4) . . ? C9 P1 C14 91.98(5) . . ? C9 P1 Nd1 68.65(3) . . ? C14 P1 Nd1 69.15(3) . . ? C16 Si1 C15 109.00(7) . . ? C16 Si1 C17 108.99(7) . . ? C15 Si1 C17 108.36(7) . . ? C16 Si1 C9 109.21(6) . . ? C15 Si1 C9 107.76(6) . . ? C17 Si1 C9 113.43(6) . . ? C3 Al1 C4 116.33(7) . . ? C3 Al1 C2 103.54(7) . . ? C4 Al1 C2 110.17(6) . . ? C3 Al1 C1 108.22(6) . . ? C4 Al1 C1 109.11(6) . . ? C2 Al1 C1 109.20(5) . . ? C3 Al1 Nd1 128.64(5) . . ? C4 Al1 Nd1 114.96(5) . . ? C2 Al1 Nd1 54.93(3) . . ? C1 Al1 Nd1 55.63(3) . . ? Al1 C1 Nd1 83.82(4) . . ? Al1 C1 H1A 119.0(9) . . ? Nd1 C1 H1A 83.0(9) . . ? Al1 C1 H1B 123.1(9) . . ? Nd1 C1 H1B 74.0(9) . . ? H1A C1 H1B 109.5(12) . . ? Al1 C1 H1C 91.7(9) . . ? Nd1 C1 H1C 173.2(9) . . ? H1A C1 H1C 103.6(12) . . ? H1B C1 H1C 104.5(12) . . ? C20 Si2 C18 108.73(8) . . ? C20 Si2 C19 108.31(7) . . ? C18 Si2 C19 108.83(7) . . ? C20 Si2 C14 108.99(6) . . ? C18 Si2 C14 108.42(6) . . ? C19 Si2 C14 113.47(5) . . ? C7 Al2 C8 117.91(6) . . ? C7 Al2 C5 109.61(6) . . ? C8 Al2 C5 105.45(6) . . ? C7 Al2 C6 109.62(6) . . ? C8 Al2 C6 104.73(6) . . ? C5 Al2 C6 109.17(5) . . ? C7 Al2 Nd1 165.71(5) . . ? C8 Al2 Nd1 76.38(4) . . ? C5 Al2 Nd1 63.79(4) . . ? C6 Al2 Nd1 63.76(4) . . ? Al1 C2 Nd1 84.54(4) . . ? Al1 C2 H2A 90.5(9) . . ? Nd1 C2 H2A 170.5(9) . . ? Al1 C2 H2B 127.2(9) . . ? Nd1 C2 H2B 71.9(9) . . ? H2A C2 H2B 105.0(12) . . ? Al1 C2 H2C 116.8(9) . . ? Nd1 C2 H2C 84.1(9) . . ? H2A C2 H2C 105.4(11) . . ? H2B C2 H2C 107.2(12) . . ? Al1 C3 H3A 109.5 . . ? Al1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? Al1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? Al1 C4 H4A 109.5 . . ? Al1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? Al1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? Al2 C5 Nd1 74.06(4) . . ? Al2 C5 H5A 96.1(9) . . ? Nd1 C5 H5A 142.0(9) . . ? Al2 C5 H5B 134.7(9) . . ? Nd1 C5 H5B 65.4(9) . . ? H5A C5 H5B 103.5(12) . . ? Al2 C5 H5C 109.5(9) . . ? Nd1 C5 H5C 110.3(9) . . ? H5A C5 H5C 107.5(12) . . ? H5B C5 H5C 102.8(12) . . ? Al2 C6 Nd1 74.06(4) . . ? Al2 C6 H6A 109.0(10) . . ? Nd1 C6 H6A 114.5(9) . . ? Al2 C6 H6B 136.8(10) . . ? Nd1 C6 H6B 65.8(10) . . ? H6A C6 H6B 101.9(12) . . ? Al2 C6 H6C 96.9(10) . . ? Nd1 C6 H6C 140.5(9) . . ? H6A C6 H6C 104.9(12) . . ? H6B C6 H6C 103.6(12) . . ? Al2 C7 H7A 109.5 . . ? Al2 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? Al2 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? Al2 C8 H8A 109.5 . . ? Al2 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? Al2 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C10 C9 P1 110.58(8) . . ? C10 C9 Si1 127.09(8) . . ? P1 C9 Si1 120.99(6) . . ? C10 C9 Nd1 77.58(6) . . ? P1 C9 Nd1 75.12(4) . . ? Si1 C9 Nd1 124.85(5) . . ? C9 C10 C12 113.26(9) . . ? C9 C10 C11 124.59(10) . . ? C12 C10 C11 121.70(10) . . ? C9 C10 Nd1 73.30(6) . . ? C12 C10 Nd1 75.88(6) . . ? C11 C10 Nd1 125.14(7) . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C14 C12 C10 113.46(9) . . ? C14 C12 C13 124.47(10) . . ? C10 C12 C13 121.55(10) . . ? C14 C12 Nd1 73.61(6) . . ? C10 C12 Nd1 75.17(6) . . ? C13 C12 Nd1 126.17(7) . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C12 C14 P1 110.55(8) . . ? C12 C14 Si2 126.66(8) . . ? P1 C14 Si2 121.44(6) . . ? C12 C14 Nd1 77.44(6) . . ? P1 C14 Nd1 74.69(4) . . ? Si2 C14 Nd1 125.47(5) . . ? Si1 C15 H15A 109.5 . . ? Si1 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? Si1 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? Si1 C16 H16A 109.5 . . ? Si1 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? Si1 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? Si1 C17 H17A 109.5 . . ? Si1 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? Si1 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? Si2 C18 H18A 109.5 . . ? Si2 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? Si2 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? Si2 C19 H19A 109.5 . . ? Si2 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? Si2 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? Si2 C20 H20A 109.5 . . ? Si2 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? Si2 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? 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 C2 Nd1 P1 C9 -172.40(5) . . . . ? C1 Nd1 P1 C9 -92.06(5) . . . . ? C6 Nd1 P1 C9 -0.63(6) . . . . ? C5 Nd1 P1 C9 98.05(5) . . . . ? C14 Nd1 P1 C9 100.87(5) . . . . ? C10 Nd1 P1 C9 32.63(5) . . . . ? C12 Nd1 P1 C9 68.43(5) . . . . ? Al2 Nd1 P1 C9 48.86(5) . . . . ? Al1 Nd1 P1 C9 -132.18(4) . . . . ? C2 Nd1 P1 C14 86.73(5) . . . . ? C1 Nd1 P1 C14 167.07(5) . . . . ? C6 Nd1 P1 C14 -101.51(5) . . . . ? C5 Nd1 P1 C14 -2.82(5) . . . . ? C9 Nd1 P1 C14 -100.87(5) . . . . ? C10 Nd1 P1 C14 -68.24(5) . . . . ? C12 Nd1 P1 C14 -32.45(5) . . . . ? Al2 Nd1 P1 C14 -52.02(5) . . . . ? Al1 Nd1 P1 C14 126.95(4) . . . . ? C2 Nd1 Al1 C3 -78.76(8) . . . . ? C1 Nd1 Al1 C3 86.46(8) . . . . ? C6 Nd1 Al1 C3 54.46(8) . . . . ? C5 Nd1 Al1 C3 -46.51(8) . . . . ? C9 Nd1 Al1 C3 157.32(7) . . . . ? C14 Nd1 Al1 C3 -146.78(7) . . . . ? C10 Nd1 Al1 C3 167.36(7) . . . . ? C12 Nd1 Al1 C3 -153.39(7) . . . . ? P1 Nd1 Al1 C3 -175.69(7) . . . . ? Al2 Nd1 Al1 C3 3.89(7) . . . . ? C2 Nd1 Al1 C4 97.94(7) . . . . ? C1 Nd1 Al1 C4 -96.85(7) . . . . ? C6 Nd1 Al1 C4 -128.84(6) . . . . ? C5 Nd1 Al1 C4 130.18(6) . . . . ? C9 Nd1 Al1 C4 -25.99(6) . . . . ? C14 Nd1 Al1 C4 29.91(6) . . . . ? C10 Nd1 Al1 C4 -15.95(6) . . . . ? C12 Nd1 Al1 C4 23.31(6) . . . . ? P1 Nd1 Al1 C4 1.01(5) . . . . ? Al2 Nd1 Al1 C4 -179.42(5) . . . . ? C1 Nd1 Al1 C2 165.21(7) . . . . ? C6 Nd1 Al1 C2 133.22(6) . . . . ? C5 Nd1 Al1 C2 32.24(6) . . . . ? C9 Nd1 Al1 C2 -123.92(5) . . . . ? C14 Nd1 Al1 C2 -68.02(5) . . . . ? C10 Nd1 Al1 C2 -113.88(5) . . . . ? C12 Nd1 Al1 C2 -74.63(5) . . . . ? P1 Nd1 Al1 C2 -96.93(5) . . . . ? Al2 Nd1 Al1 C2 82.65(5) . . . . ? C2 Nd1 Al1 C1 -165.21(7) . . . . ? C6 Nd1 Al1 C1 -31.99(6) . . . . ? C5 Nd1 Al1 C1 -132.97(6) . . . . ? C9 Nd1 Al1 C1 70.86(5) . . . . ? C14 Nd1 Al1 C1 126.76(5) . . . . ? C10 Nd1 Al1 C1 80.90(6) . . . . ? C12 Nd1 Al1 C1 120.16(5) . . . . ? P1 Nd1 Al1 C1 97.86(5) . . . . ? Al2 Nd1 Al1 C1 -82.57(5) . . . . ? C3 Al1 C1 Nd1 -124.84(6) . . . . ? C4 Al1 C1 Nd1 107.70(5) . . . . ? C2 Al1 C1 Nd1 -12.78(6) . . . . ? C2 Nd1 C1 Al1 9.69(4) . . . . ? C6 Nd1 C1 Al1 155.46(5) . . . . ? C5 Nd1 C1 Al1 87.97(7) . . . . ? C9 Nd1 C1 Al1 -114.25(4) . . . . ? C14 Nd1 C1 Al1 -68.96(5) . . . . ? C10 Nd1 C1 Al1 -126.34(4) . . . . ? C12 Nd1 C1 Al1 -102.07(5) . . . . ? P1 Nd1 C1 Al1 -78.04(4) . . . . ? Al2 Nd1 C1 Al1 115.46(3) . . . . ? C2 Nd1 Al2 C7 -136.4(2) . . . . ? C1 Nd1 Al2 C7 138.3(2) . . . . ? C6 Nd1 Al2 C7 65.3(2) . . . . ? C5 Nd1 Al2 C7 -65.3(2) . . . . ? C9 Nd1 Al2 C7 34.3(2) . . . . ? C14 Nd1 Al2 C7 -36.9(2) . . . . ? C10 Nd1 Al2 C7 13.4(2) . . . . ? C12 Nd1 Al2 C7 -16.7(2) . . . . ? P1 Nd1 Al2 C7 -0.2(2) . . . . ? Al1 Nd1 Al2 C7 -179.0(2) . . . . ? C2 Nd1 Al2 C8 44.04(5) . . . . ? C1 Nd1 Al2 C8 -41.19(6) . . . . ? C6 Nd1 Al2 C8 -114.27(7) . . . . ? C5 Nd1 Al2 C8 115.13(6) . . . . ? C9 Nd1 Al2 C8 -145.28(5) . . . . ? C14 Nd1 Al2 C8 143.56(5) . . . . ? C10 Nd1 Al2 C8 -166.10(5) . . . . ? C12 Nd1 Al2 C8 163.79(5) . . . . ? P1 Nd1 Al2 C8 -179.76(5) . . . . ? Al1 Nd1 Al2 C8 1.42(5) . . . . ? C2 Nd1 Al2 C5 -71.09(5) . . . . ? C1 Nd1 Al2 C5 -156.33(5) . . . . ? C6 Nd1 Al2 C5 130.59(6) . . . . ? C9 Nd1 Al2 C5 99.59(5) . . . . ? C14 Nd1 Al2 C5 28.43(5) . . . . ? C10 Nd1 Al2 C5 78.76(5) . . . . ? C12 Nd1 Al2 C5 48.66(5) . . . . ? P1 Nd1 Al2 C5 65.11(5) . . . . ? Al1 Nd1 Al2 C5 -113.71(4) . . . . ? C2 Nd1 Al2 C6 158.31(5) . . . . ? C1 Nd1 Al2 C6 73.08(6) . . . . ? C5 Nd1 Al2 C6 -130.59(6) . . . . ? C9 Nd1 Al2 C6 -31.01(6) . . . . ? C14 Nd1 Al2 C6 -102.17(5) . . . . ? C10 Nd1 Al2 C6 -51.83(5) . . . . ? C12 Nd1 Al2 C6 -81.94(5) . . . . ? P1 Nd1 Al2 C6 -65.49(6) . . . . ? Al1 Nd1 Al2 C6 115.70(5) . . . . ? C3 Al1 C2 Nd1 128.00(5) . . . . ? C4 Al1 C2 Nd1 -106.93(6) . . . . ? C1 Al1 C2 Nd1 12.89(6) . . . . ? C1 Nd1 C2 Al1 -9.69(4) . . . . ? C6 Nd1 C2 Al1 -89.63(8) . . . . ? C5 Nd1 C2 Al1 -154.82(4) . . . . ? C9 Nd1 C2 Al1 73.37(5) . . . . ? C14 Nd1 C2 Al1 114.93(4) . . . . ? C10 Nd1 C2 Al1 108.07(5) . . . . ? C12 Nd1 C2 Al1 128.53(4) . . . . ? P1 Nd1 C2 Al1 78.74(4) . . . . ? Al2 Nd1 C2 Al1 -115.39(3) . . . . ? C7 Al2 C5 Nd1 166.22(5) . . . . ? C8 Al2 C5 Nd1 -65.90(5) . . . . ? C6 Al2 C5 Nd1 46.14(5) . . . . ? C2 Nd1 C5 Al2 115.76(4) . . . . ? C1 Nd1 C5 Al2 40.91(8) . . . . ? C6 Nd1 C5 Al2 -31.83(4) . . . . ? C9 Nd1 C5 Al2 -112.27(4) . . . . ? C14 Nd1 C5 Al2 -158.24(4) . . . . ? C10 Nd1 C5 Al2 -108.65(4) . . . . ? C12 Nd1 C5 Al2 -132.25(4) . . . . ? P1 Nd1 C5 Al2 -156.578(19) . . . . ? Al1 Nd1 C5 Al2 95.47(4) . . . . ? C7 Al2 C6 Nd1 -166.23(5) . . . . ? C8 Al2 C6 Nd1 66.36(5) . . . . ? C5 Al2 C6 Nd1 -46.16(5) . . . . ? C2 Nd1 C6 Al2 -38.04(9) . . . . ? C1 Nd1 C6 Al2 -114.27(5) . . . . ? C5 Nd1 C6 Al2 31.82(4) . . . . ? C9 Nd1 C6 Al2 156.10(4) . . . . ? C14 Nd1 C6 Al2 111.50(4) . . . . ? C10 Nd1 C6 Al2 129.35(5) . . . . ? C12 Nd1 C6 Al2 106.66(4) . . . . ? P1 Nd1 C6 Al2 156.48(2) . . . . ? Al1 Nd1 C6 Al2 -94.10(4) . . . . ? C14 P1 C9 C10 -3.60(8) . . . . ? Nd1 P1 C9 C10 -70.28(7) . . . . ? C14 P1 C9 Si1 -171.31(7) . . . . ? Nd1 P1 C9 Si1 122.01(7) . . . . ? C14 P1 C9 Nd1 66.68(4) . . . . ? C16 Si1 C9 C10 -57.51(11) . . . . ? C15 Si1 C9 C10 -175.77(10) . . . . ? C17 Si1 C9 C10 64.27(12) . . . . ? C16 Si1 C9 P1 108.03(8) . . . . ? C15 Si1 C9 P1 -10.24(9) . . . . ? C17 Si1 C9 P1 -130.20(8) . . . . ? C16 Si1 C9 Nd1 -158.93(7) . . . . ? C15 Si1 C9 Nd1 82.81(7) . . . . ? C17 Si1 C9 Nd1 -37.15(9) . . . . ? C2 Nd1 C9 C10 124.63(6) . . . . ? C1 Nd1 C9 C10 -157.30(6) . . . . ? C6 Nd1 C9 C10 -64.98(7) . . . . ? C5 Nd1 C9 C10 7.42(8) . . . . ? C14 Nd1 C9 C10 69.91(6) . . . . ? C12 Nd1 C9 C10 33.32(6) . . . . ? P1 Nd1 C9 C10 115.53(7) . . . . ? Al2 Nd1 C9 C10 -44.74(7) . . . . ? Al1 Nd1 C9 C10 164.80(6) . . . . ? C2 Nd1 C9 P1 9.10(6) . . . . ? C1 Nd1 C9 P1 87.17(4) . . . . ? C6 Nd1 C9 P1 179.49(4) . . . . ? C5 Nd1 C9 P1 -108.11(5) . . . . ? C14 Nd1 C9 P1 -45.62(4) . . . . ? C10 Nd1 C9 P1 -115.53(7) . . . . ? C12 Nd1 C9 P1 -82.21(4) . . . . ? Al2 Nd1 C9 P1 -160.27(2) . . . . ? Al1 Nd1 C9 P1 49.27(4) . . . . ? C2 Nd1 C9 Si1 -108.56(6) . . . . ? C1 Nd1 C9 Si1 -30.49(6) . . . . ? C6 Nd1 C9 Si1 61.83(7) . . . . ? C5 Nd1 C9 Si1 134.23(6) . . . . ? C14 Nd1 C9 Si1 -163.28(8) . . . . ? C10 Nd1 C9 Si1 126.81(10) . . . . ? C12 Nd1 C9 Si1 160.13(8) . . . . ? P1 Nd1 C9 Si1 -117.66(8) . . . . ? Al2 Nd1 C9 Si1 82.07(6) . . . . ? Al1 Nd1 C9 Si1 -68.38(6) . . . . ? P1 C9 C10 C12 2.64(12) . . . . ? Si1 C9 C10 C12 169.42(8) . . . . ? Nd1 C9 C10 C12 -66.04(8) . . . . ? P1 C9 C10 C11 -169.79(9) . . . . ? Si1 C9 C10 C11 -3.01(16) . . . . ? Nd1 C9 C10 C11 121.54(11) . . . . ? P1 C9 C10 Nd1 68.68(5) . . . . ? Si1 C9 C10 Nd1 -124.54(9) . . . . ? C2 Nd1 C10 C9 -77.88(8) . . . . ? C1 Nd1 C10 C9 25.49(7) . . . . ? C6 Nd1 C10 C9 112.32(7) . . . . ? C5 Nd1 C10 C9 -173.77(6) . . . . ? C14 Nd1 C10 C9 -86.88(7) . . . . ? C12 Nd1 C10 C9 -120.04(9) . . . . ? P1 Nd1 C10 C9 -40.94(5) . . . . ? Al2 Nd1 C10 C9 144.93(6) . . . . ? Al1 Nd1 C10 C9 -20.24(7) . . . . ? C2 Nd1 C10 C12 42.16(8) . . . . ? C1 Nd1 C10 C12 145.54(6) . . . . ? C6 Nd1 C10 C12 -127.63(7) . . . . ? C5 Nd1 C10 C12 -53.73(7) . . . . ? C9 Nd1 C10 C12 120.04(9) . . . . ? C14 Nd1 C10 C12 33.16(6) . . . . ? P1 Nd1 C10 C12 79.10(6) . . . . ? Al2 Nd1 C10 C12 -95.03(6) . . . . ? Al1 Nd1 C10 C12 99.81(6) . . . . ? C2 Nd1 C10 C11 161.22(9) . . . . ? C1 Nd1 C10 C11 -95.41(10) . . . . ? C6 Nd1 C10 C11 -8.58(10) . . . . ? C5 Nd1 C10 C11 65.33(10) . . . . ? C9 Nd1 C10 C11 -120.90(12) . . . . ? C14 Nd1 C10 C11 152.22(11) . . . . ? C12 Nd1 C10 C11 119.06(12) . . . . ? P1 Nd1 C10 C11 -161.84(10) . . . . ? Al2 Nd1 C10 C11 24.03(10) . . . . ? Al1 Nd1 C10 C11 -141.14(8) . . . . ? C9 C10 C12 C14 0.15(13) . . . . ? C11 C10 C12 C14 172.82(10) . . . . ? Nd1 C10 C12 C14 -64.34(8) . . . . ? C9 C10 C12 C13 -171.87(10) . . . . ? C11 C10 C12 C13 0.80(16) . . . . ? Nd1 C10 C12 C13 123.63(10) . . . . ? C9 C10 C12 Nd1 64.49(8) . . . . ? C11 C10 C12 Nd1 -122.83(10) . . . . ? C2 Nd1 C12 C14 -28.99(7) . . . . ? C1 Nd1 C12 C14 70.91(8) . . . . ? C6 Nd1 C12 C14 171.80(6) . . . . ? C5 Nd1 C12 C14 -115.09(7) . . . . ? C9 Nd1 C12 C14 86.96(7) . . . . ? C10 Nd1 C12 C14 120.47(9) . . . . ? P1 Nd1 C12 C14 40.85(5) . . . . ? Al2 Nd1 C12 C14 -146.20(6) . . . . ? Al1 Nd1 C12 C14 13.41(7) . . . . ? C2 Nd1 C12 C10 -149.46(6) . . . . ? C1 Nd1 C12 C10 -49.56(8) . . . . ? C6 Nd1 C12 C10 51.33(7) . . . . ? C5 Nd1 C12 C10 124.44(7) . . . . ? C9 Nd1 C12 C10 -33.51(6) . . . . ? C14 Nd1 C12 C10 -120.47(9) . . . . ? P1 Nd1 C12 C10 -79.62(6) . . . . ? Al2 Nd1 C12 C10 93.33(6) . . . . ? Al1 Nd1 C12 C10 -107.06(6) . . . . ? C2 Nd1 C12 C13 92.06(10) . . . . ? C1 Nd1 C12 C13 -168.04(9) . . . . ? C6 Nd1 C12 C13 -67.15(10) . . . . ? C5 Nd1 C12 C13 5.96(9) . . . . ? C9 Nd1 C12 C13 -151.99(11) . . . . ? C14 Nd1 C12 C13 121.05(12) . . . . ? C10 Nd1 C12 C13 -118.48(12) . . . . ? P1 Nd1 C12 C13 161.90(10) . . . . ? Al2 Nd1 C12 C13 -25.15(10) . . . . ? Al1 Nd1 C12 C13 134.46(8) . . . . ? C10 C12 C14 P1 -2.87(12) . . . . ? C13 C12 C14 P1 168.88(9) . . . . ? Nd1 C12 C14 P1 -68.13(5) . . . . ? C10 C12 C14 Si2 -169.62(8) . . . . ? C13 C12 C14 Si2 2.13(16) . . . . ? Nd1 C12 C14 Si2 125.12(8) . . . . ? C10 C12 C14 Nd1 65.26(8) . . . . ? C13 C12 C14 Nd1 -122.98(10) . . . . ? C9 P1 C14 C12 3.68(8) . . . . ? Nd1 P1 C14 C12 69.91(7) . . . . ? C9 P1 C14 Si2 171.24(7) . . . . ? Nd1 P1 C14 Si2 -122.53(7) . . . . ? C9 P1 C14 Nd1 -66.23(4) . . . . ? C20 Si2 C14 C12 59.27(12) . . . . ? C18 Si2 C14 C12 177.47(10) . . . . ? C19 Si2 C14 C12 -61.50(11) . . . . ? C20 Si2 C14 P1 -106.16(9) . . . . ? C18 Si2 C14 P1 12.05(9) . . . . ? C19 Si2 C14 P1 133.07(7) . . . . ? C20 Si2 C14 Nd1 160.65(7) . . . . ? C18 Si2 C14 Nd1 -81.14(8) . . . . ? C19 Si2 C14 Nd1 39.88(8) . . . . ? C2 Nd1 C14 C12 153.16(7) . . . . ? C1 Nd1 C14 C12 -131.21(6) . . . . ? C6 Nd1 C14 C12 -9.97(8) . . . . ? C5 Nd1 C14 C12 62.01(6) . . . . ? C9 Nd1 C14 C12 -69.98(6) . . . . ? C10 Nd1 C14 C12 -33.17(6) . . . . ? P1 Nd1 C14 C12 -115.71(7) . . . . ? Al2 Nd1 C14 C12 43.38(7) . . . . ? Al1 Nd1 C14 C12 -169.68(6) . . . . ? C2 Nd1 C14 P1 -91.12(4) . . . . ? C1 Nd1 C14 P1 -15.50(6) . . . . ? C6 Nd1 C14 P1 105.74(5) . . . . ? C5 Nd1 C14 P1 177.73(4) . . . . ? C9 Nd1 C14 P1 45.73(4) . . . . ? C10 Nd1 C14 P1 82.54(4) . . . . ? C12 Nd1 C14 P1 115.71(7) . . . . ? Al2 Nd1 C14 P1 159.10(2) . . . . ? Al1 Nd1 C14 P1 -53.96(4) . . . . ? C2 Nd1 C14 Si2 26.84(6) . . . . ? C1 Nd1 C14 Si2 102.47(6) . . . . ? C6 Nd1 C14 Si2 -136.29(6) . . . . ? C5 Nd1 C14 Si2 -64.31(6) . . . . ? C9 Nd1 C14 Si2 163.70(8) . . . . ? C10 Nd1 C14 Si2 -159.49(8) . . . . ? C12 Nd1 C14 Si2 -126.32(10) . . . . ? P1 Nd1 C14 Si2 117.96(8) . . . . ? Al2 Nd1 C14 Si2 -82.94(6) . . . . ? Al1 Nd1 C14 Si2 64.00(6) . . . . ? # End of Crystallographic Information File for Compound2b