#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:48:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179765 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/61/7006176.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7006176
loop_
_publ_author_name
'Le Roux, Erwan'
'Nief, François'
'Jaroschik, Florian'
'Törnroos, Karl W'
'Anwander, Reiner'
_publ_section_title
;
 Mono-phosphacyclopentadienyl bis(tetramethylaluminate) lanthanide
 complexes.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4866
_journal_page_last               4870
_journal_paper_doi               10.1039/b709633j
_journal_year                    2007
_chemical_formula_moiety         'C32 H72 Al4 La2 P2'
_chemical_formula_sum            'C32 H72 Al4 La2 P2'
_chemical_formula_weight         904.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2007-05-18 # Formatted by publCIF
;
_cell_angle_alpha                90.35(1)
_cell_angle_beta                 108.52(1)
_cell_angle_gamma                115.36(1)
_cell_formula_units_Z            1
_cell_length_a                   9.7193(2)
_cell_length_b                   9.9429(3)
_cell_length_c                   13.2018(3)
_cell_measurement_reflns_used    17164
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      20.17
_cell_measurement_theta_min      2.30
_cell_volume                     1078.00(14)
_computing_cell_refinement
;
Bruker (2001). SAINT, version 6.02a, Bruker AXS Inc., Madison,
Wisconsin, USA.
;
_computing_data_collection
;
Bruker (1999). SMART, version 5.059, Bruker AXS Inc., Madison,
Wisconsin, USA.
;
_computing_data_reduction
;
Bruker (2001). SAINT, version 6.02a, Bruker AXS Inc., Madison,
Wisconsin, USA.
;
_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.
;
_computing_structure_refinement
;
Sheldrick, G. M. (1997). SHELXS97 and SHELXL97. University of
Göttingen, Germany.
;
_computing_structure_solution
;
Sheldrick, G. M. (1997). SHELXS97 and SHELXL97. University of
Göttingen, Germany.
;
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean '48 \um'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-AXS SMART 2K CCD'
_diffrn_measurement_method       'omega scans in four φ settings'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18428
_diffrn_reflns_theta_full        30.18
_diffrn_reflns_theta_max         30.18
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  28h
_diffrn_standards_number         523
_exptl_absorpt_coefficient_mu    2.129
_exptl_absorpt_correction_T_max  0.77883
_exptl_absorpt_correction_T_min  0.40546
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Bruker AXS (2003). SHELXTL. Version 6.14.
Bruker AXS Inc., Madison, Wisconsin, USA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         6370
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0134
_refine_ls_R_factor_gt           0.0127
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0179P)²+0.2949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0343
_refine_ls_wR_factor_ref         0.0346
_reflns_number_gt                6176
_reflns_number_total             6370
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b709633j.txt
_cod_data_source_block           Compound1a
_cod_database_code               7006176
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_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'
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_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_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) . . . . ?
