#------------------------------------------------------------------------------
#$Date: 2020-03-04 13:02:14 +0200 (Wed, 04 Mar 2020) $
#$Revision: 248774 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/36/7703674.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_7703674
loop_
_publ_author_name
'Diether, Dominic'
'Meermann-Zimmermann, Melanie'
'Törnroos, Karl W'
'Maichle-Mössmer, Cäcilia'
'Anwander, Reiner'
_publ_section_title
;
 Rare-earth metal-promoted (double) C-H-bond activation of a
 lutidinyl-functionalized alkoxy ligand: formation of [ONC] pincer-type
 ligands and implications for isoprene polymerization.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2004
_journal_page_last               2013
_journal_paper_doi               10.1039/c9dt04742e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C33.5 H51 Al3 N Nd O'
_chemical_formula_weight         708.93
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-12-12 deposited with the CCDC.	2020-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                93.045(2)
_cell_angle_beta                 99.2350(10)
_cell_angle_gamma                112.8170(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6177(3)
_cell_length_b                   11.4277(4)
_cell_length_c                   16.3857(4)
_cell_measurement_reflns_used    121
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      3.46
_cell_volume                     1794.24(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Smart APEX II '
_diffrn_measurement_method       omega/phi-scans
_diffrn_radiation_monochromator  triumph
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31707
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.303
_diffrn_reflns_theta_min         2.122
_exptl_absorpt_coefficient_mu    1.545
_exptl_absorpt_correction_T_max  0.7475
_exptl_absorpt_correction_T_min  0.6625
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       hexagon
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.165
_refine_diff_density_max         1.535
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         8887
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0351P)²+0.7124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0596
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8299
_reflns_number_total             8887
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04742e2.cif
_cod_data_source_block           2-Nd-A_dd84_0ma
_cod_original_formula_sum        'C33.50 H51 Al3 N Nd O'
_cod_database_code               7703674
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.706
_shelx_estimated_absorpt_t_max   0.785
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5857(2) 0.40551(18) 0.22843(13) 0.0198(4) Uani 1 1 d . . . . .
O1 O 0.42850(13) 0.56808(11) 0.22836(8) 0.0139(2) Uani 1 1 d . . . . .
N1 N 0.60806(16) 0.84458(14) 0.28756(9) 0.0141(3) Uani 1 1 d . . . . .
Al1 Al 0.38518(6) 0.39344(5) 0.22196(3) 0.01563(11) Uani 1 1 d . . . . .
C2 C 0.2647(2) 0.29516(19) 0.11624(13) 0.0241(4) Uani 1 1 d . . . . .
H2A H 0.1668 0.2697 0.1205 0.036 Uiso 1 1 calc R U . . .
H2B H 0.2825 0.2186 0.1045 0.036 Uiso 1 1 calc R U . . .
H2C H 0.2847 0.3482 0.0710 0.036 Uiso 1 1 calc R U . . .
C3 C 0.3329(3) 0.3146(2) 0.32249(14) 0.0291(5) Uani 1 1 d . . . . .
H3A H 0.3608 0.3818 0.3696 0.044 Uiso 1 1 calc R U . . .
H3B H 0.3801 0.2572 0.3353 0.044 Uiso 1 1 calc R U . . .
H3C H 0.2318 0.2656 0.3125 0.044 Uiso 1 1 calc R U . . .
C4 C 0.6400(2) 0.6411(2) 0.42271(12) 0.0212(4) Uani 1 1 d . . . . .
C5 C 0.9145(2) 0.6423(2) 0.33868(13) 0.0202(4) Uani 1 1 d . . . . .
C6 C 0.7907(3) 0.4525(2) 0.47585(15) 0.0333(5) Uani 1 1 d . . . . .
H6A H 0.8786 0.4427 0.4926 0.050 Uiso 1 1 calc R U . . .
H6B H 0.7327 0.3886 0.4281 0.050 Uiso 1 1 calc R U . . .
H6C H 0.7413 0.4401 0.5224 0.050 Uiso 1 1 calc R U . . .
C53 C 0.2488(5) 1.0271(4) 0.4580(3) 0.0300(9) Uani 0.5 1 d . . P . .
H53A H 0.2094 1.0290 0.5080 0.045 Uiso 0.5 1 calc R U P . .
H53B H 0.1840 0.9540 0.4175 0.045 Uiso 0.5 1 calc R U P . .
H53C H 0.2640 1.1066 0.4334 0.045 Uiso 0.5 1 calc R U P . .
C52 C 0.3760(3) 1.0154(2) 0.47969(15) 0.0379(6) Uani 1 1 d . . . . .
C51 C 0.5038(3) 1.1208(2) 0.49377(15) 0.0376(6) Uani 1 1 d D . . . .
H51 H 0.5056 1.2039 0.4891 0.045 Uiso 1 1 calc R U . . .
C50 C 0.6261(3) 1.1060(2) 0.51413(15) 0.0380(6) Uani 1 1 d . . . . .
H50 H 0.7124 1.1786 0.5240 0.046 Uiso 1 1 calc R U . . .
C7 C 0.9573(2) 0.7729(2) 0.52680(13) 0.0306(5) Uani 1 1 d . . . . .
H7A H 0.9206 0.7691 0.5782 0.046 Uiso 1 1 calc R U . . .
H7B H 0.9652 0.8527 0.5043 0.046 Uiso 1 1 calc R U . . .
H7C H 1.0495 0.7701 0.5388 0.046 Uiso 1 1 calc R U . . .
C8 C 0.7868(2) 0.6977(2) 0.13379(13) 0.0213(4) Uani 1 1 d . . . . .
C20 C 0.3265(2) 0.78942(18) 0.10356(12) 0.0196(4) Uani 1 1 d . . . . .
H20 H 0.2834 0.8225 0.1398 0.024 Uiso 1 1 calc R U . . .
C9 C 1.0938(2) 0.9256(2) 0.19634(16) 0.0315(5) Uani 1 1 d . . . . .
H9A H 1.1185 0.9217 0.1414 0.047 Uiso 1 1 calc R U . . .
H9B H 1.1138 0.8620 0.2276 0.047 Uiso 1 1 calc R U . . .
H9C H 1.1486 1.0112 0.2269 0.047 Uiso 1 1 calc R U . . .
C21 C 0.3544(2) 0.84360(19) 0.03109(13) 0.0242(4) Uani 1 1 d . . . . .
H21 H 0.3305 0.9134 0.0182 0.029 Uiso 1 1 calc R U . . .
C10 C 0.8168(3) 0.9854(2) 0.10824(14) 0.0293(5) Uani 1 1 d . . . . .
H10A H 0.8685 1.0773 0.1264 0.044 Uiso 1 1 calc R U . . .
H10B H 0.7183 0.9611 0.1105 0.044 Uiso 1 1 calc R U . . .
H10C H 0.8254 0.9657 0.0510 0.044 Uiso 1 1 calc R U . . .
C22 C 0.4169(2) 0.7961(2) -0.02247(13) 0.0254(4) Uani 1 1 d . . . . .
H22 H 0.4381 0.8345 -0.0713 0.030 Uiso 1 1 calc R U . . .
C11 C 0.8560(2) 0.92590(18) 0.30040(12) 0.0181(4) Uani 1 1 d . . . . .
C23 C 0.4482(2) 0.6925(2) -0.00435(12) 0.0245(4) Uani 1 1 d . . . . .
H23 H 0.4894 0.6585 -0.0414 0.029 Uiso 1 1 calc R U . . .
C12 C 0.72871(19) 0.95086(17) 0.29813(11) 0.0154(3) Uani 1 1 d . . . . .
C24 C 0.41958(19) 0.63779(18) 0.06816(11) 0.0180(3) Uani 1 1 d . . . . .
H24 H 0.4403 0.5659 0.0796 0.022 Uiso 1 1 calc R U . . .
C13 C 0.7267(2) 1.07229(17) 0.30332(12) 0.0188(4) Uani 1 1 d . . . . .
H13 H 0.8108 1.1465 0.3090 0.023 Uiso 1 1 calc R U . . .
C26 C 0.18255(19) 0.53069(16) 0.19572(11) 0.0155(3) Uani 1 1 d . . . . .
C14 C 0.6013(2) 1.08360(17) 0.30007(12) 0.0204(4) Uani 1 1 d . . . . .
H14 H 0.5988 1.1659 0.3042 0.025 Uiso 1 1 calc R U . . .
C27 C 0.0858(2) 0.4968(2) 0.12131(13) 0.0246(4) Uani 1 1 d . . . . .
H27 H 0.1128 0.5347 0.0732 0.030 Uiso 1 1 calc R U . . .
C15 C 0.4786(2) 0.97428(17) 0.29066(11) 0.0177(3) Uani 1 1 d . . . . .
H15 H 0.3917 0.9809 0.2883 0.021 Uiso 1 1 calc R U . . .
C28 C -0.0503(2) 0.4081(2) 0.11636(14) 0.0290(5) Uani 1 1 d . . . . .
H28 H -0.1151 0.3857 0.0650 0.035 Uiso 1 1 calc R U . . .
C16 C 0.48530(19) 0.85563(16) 0.28479(10) 0.0143(3) Uani 1 1 d . . . . .
C29 C -0.0917(2) 0.35225(18) 0.18573(13) 0.0232(4) Uani 1 1 d . . . . .
H29 H -0.1844 0.2912 0.1822 0.028 Uiso 1 1 calc R U . . .
C17 C 0.35693(19) 0.73407(16) 0.27681(11) 0.0151(3) Uani 1 1 d . . . . .
H17A H 0.2748 0.7562 0.2694 0.018 Uiso 1 1 calc R U . . .
H17B H 0.3613 0.6970 0.3299 0.018 Uiso 1 1 calc R U . . .
C30 C 0.0031(2) 0.38635(18) 0.26029(13) 0.0214(4) Uani 1 1 d . . . . .
H30 H -0.0246 0.3489 0.3083 0.026 Uiso 1 1 calc R U . . .
C18 C 0.33303(18) 0.62941(16) 0.20475(11) 0.0131(3) Uani 1 1 d . . . . .
C19 C 0.1386(2) 0.47488(17) 0.26543(12) 0.0179(3) Uani 1 1 d . . . . .
H19 H 0.2025 0.4979 0.3172 0.021 Uiso 1 1 calc R U . . .
C25 C 0.36119(18) 0.68688(16) 0.12393(11) 0.0146(3) Uani 1 1 d . . . . .
H20A H 0.944(3) 1.003(3) 0.3152(16) 0.030(7) Uiso 1 1 d . . . . .
H20B H 0.865(3) 0.878(2) 0.3455(15) 0.023(6) Uiso 1 1 d . . . . .
H21A H 0.814(3) 0.630(2) 0.1538(16) 0.028(6) Uiso 1 1 d . . . . .
H21B H 0.830(3) 0.720(3) 0.0862(17) 0.035(7) Uiso 1 1 d . . . . .
H21C H 0.692(3) 0.660(3) 0.1134(17) 0.034(7) Uiso 1 1 d . . . . .
H24A H 0.644(3) 0.441(2) 0.1886(15) 0.022(6) Uiso 1 1 d . . . . .
H24B H 0.552(3) 0.318(3) 0.2122(17) 0.034(7) Uiso 1 1 d . . . . .
H24C H 0.642(3) 0.420(2) 0.2830(17) 0.030(6) Uiso 1 1 d . . . . .
H27A H 0.628(3) 0.631(3) 0.4778(19) 0.040(8) Uiso 1 1 d . . . . .
H27B H 0.629(3) 0.718(3) 0.4112(16) 0.034(7) Uiso 1 1 d . . . . .
H27C H 0.558(3) 0.576(3) 0.3949(18) 0.040(8) Uiso 1 1 d . . . . .
H28A H 0.997(3) 0.632(3) 0.3686(19) 0.046(8) Uiso 1 1 d . . . . .
H28B H 0.884(3) 0.577(3) 0.2944(16) 0.030(7) Uiso 1 1 d . . . . .
H28C H 0.957(3) 0.722(3) 0.3184(16) 0.032(7) Uiso 1 1 d . . . . .
H52 H 0.2973(13) 1.0244(14) 0.457(4) 0.038 Uiso 0.5 1 d D U P . .
Al3 Al 0.89364(6) 0.88905(5) 0.18235(4) 0.01859(11) Uani 1 1 d . . . . .
Al2 Al 0.83009(6) 0.62598(6) 0.44448(4) 0.01977(12) Uani 1 1 d . . . . .
Nd01 Nd 0.67329(2) 0.66062(2) 0.26830(2) 0.01282(4) Uani 1 1 d . . . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Nd Nd -0.1943 3.0179 '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
Al1 C1 Nd01 87.27(7) . . ?
C18 O1 Al1 127.11(10) . . ?
C18 O1 Nd01 129.26(10) . . ?
Al1 O1 Nd01 103.30(6) . . ?
C16 N1 C12 120.28(15) . . ?
C16 N1 Nd01 133.78(11) . . ?
C12 N1 Nd01 105.83(11) . . ?
O1 Al1 C2 113.92(8) . . ?
O1 Al1 C3 115.37(8) . . ?
C2 Al1 C3 114.68(10) . . ?
O1 Al1 C1 96.92(7) . . ?
C2 Al1 C1 110.69(9) . . ?
C3 Al1 C1 103.02(9) . . ?
O1 Al1 Nd01 43.68(4) . . ?
C2 Al1 Nd01 133.32(7) . . ?
C3 Al1 Nd01 111.90(7) . . ?
C1 Al1 Nd01 54.33(5) . . ?
Al2 C4 Nd01 85.84(7) . . ?
Al2 C5 Nd01 83.24(7) . . ?
C50 C52 C51 119.3(3) 2_676 . ?
C50 C52 C53 118.4(3) 2_676 . ?
C51 C52 C53 122.3(3) . . ?
C50 C51 C52 120.9(2) . . ?
C51 C50 C52 119.8(2) . 2_676 ?
Al3 C8 Nd01 88.10(7) . . ?
C21 C20 C25 120.90(19) . . ?
C22 C21 C20 120.19(18) . . ?
C23 C22 C21 119.59(18) . . ?
C12 C11 Al3 113.65(13) . . ?
C12 C11 Nd01 86.22(10) . . ?
Al3 C11 Nd01 82.50(6) . . ?
C22 C23 C24 120.13(19) . . ?
N1 C12 C13 120.39(17) . . ?
N1 C12 C11 115.04(15) . . ?
C13 C12 C11 124.54(17) . . ?
C25 C24 C23 121.01(18) . . ?
C14 C13 C12 119.32(17) . . ?
C27 C26 C19 118.04(17) . . ?
C27 C26 C18 122.82(16) . . ?
C19 C26 C18 119.11(16) . . ?
C13 C14 C15 119.85(17) . . ?
C26 C27 C28 120.81(19) . . ?
C16 C15 C14 118.88(18) . . ?
C29 C28 C27 120.45(19) . . ?
N1 C16 C15 121.25(16) . . ?
N1 C16 C17 117.31(15) . . ?
C15 C16 C17 121.43(16) . . ?
C30 C29 C28 119.23(18) . . ?
C16 C17 C18 116.31(15) . . ?
C29 C30 C19 120.43(18) . . ?
O1 C18 C25 108.63(14) . . ?
O1 C18 C26 109.22(13) . . ?
C25 C18 C26 112.31(14) . . ?
O1 C18 C17 108.41(13) . . ?
C25 C18 C17 111.38(14) . . ?
C26 C18 C17 106.80(14) . . ?
C30 C19 C26 121.02(18) . . ?
C24 C25 C20 118.12(17) . . ?
C24 C25 C18 121.22(16) . . ?
C20 C25 C18 120.65(16) . . ?
C10 Al3 C9 118.81(10) . . ?
C10 Al3 C8 106.26(10) . . ?
C9 Al3 C8 106.51(10) . . ?
C10 Al3 C11 106.46(9) . . ?
C9 Al3 C11 107.00(9) . . ?
C8 Al3 C11 111.89(8) . . ?
C10 Al3 Nd01 117.63(7) . . ?
C9 Al3 Nd01 123.45(7) . . ?
C8 Al3 Nd01 53.18(6) . . ?
C11 Al3 Nd01 58.78(5) . . ?
C7 Al2 C6 117.79(10) . . ?
C7 Al2 C5 106.80(9) . . ?
C6 Al2 C5 108.53(10) . . ?
C7 Al2 C4 106.54(10) . . ?
C6 Al2 C4 105.70(10) . . ?
C5 Al2 C4 111.52(8) . . ?
C7 Al2 Nd01 122.30(7) . . ?
C6 Al2 Nd01 119.80(8) . . ?
C5 Al2 Nd01 57.26(6) . . ?
C4 Al2 Nd01 54.29(6) . . ?
O1 Nd01 N1 76.57(5) . . ?
O1 Nd01 C4 87.39(6) . . ?
N1 Nd01 C4 82.70(6) . . ?
O1 Nd01 C8 109.81(5) . . ?
N1 Nd01 C8 103.87(6) . . ?
C4 Nd01 C8 162.51(7) . . ?
O1 Nd01 C1 70.72(5) . . ?
N1 Nd01 C1 147.21(6) . . ?
C4 Nd01 C1 93.48(6) . . ?
C8 Nd01 C1 89.45(6) . . ?
O1 Nd01 C5 149.69(5) . . ?
N1 Nd01 C5 127.65(6) . . ?
C4 Nd01 C5 79.35(6) . . ?
C8 Nd01 C5 83.92(6) . . ?
C1 Nd01 C5 82.92(6) . . ?
O1 Nd01 C11 128.40(5) . . ?
N1 Nd01 C11 52.80(5) . . ?
C4 Nd01 C11 94.64(6) . . ?
C8 Nd01 C11 77.40(6) . . ?
C1 Nd01 C11 159.52(6) . . ?
C5 Nd01 C11 80.16(6) . . ?
O1 Nd01 Al2 121.73(3) . . ?
N1 Nd01 Al2 109.18(4) . . ?
C4 Nd01 Al2 39.87(5) . . ?
C8 Nd01 Al2 123.33(5) . . ?
C1 Nd01 Al2 86.72(4) . . ?
C5 Nd01 Al2 39.50(4) . . ?
C11 Nd01 Al2 87.53(4) . . ?
O1 Nd01 Al3 126.64(3) . . ?
N1 Nd01 Al3 75.49(4) . . ?
C4 Nd01 Al3 132.00(5) . . ?
C8 Nd01 Al3 38.72(5) . . ?
C1 Nd01 Al3 126.90(5) . . ?
C5 Nd01 Al3 81.15(5) . . ?
C11 Nd01 Al3 38.72(4) . . ?
Al2 Nd01 Al3 110.118(15) . . ?
O1 Nd01 Al1 33.02(3) . . ?
N1 Nd01 Al1 108.88(4) . . ?
C4 Nd01 Al1 85.00(5) . . ?
C8 Nd01 Al1 107.53(5) . . ?
C1 Nd01 Al1 38.40(5) . . ?
C5 Nd01 Al1 117.88(4) . . ?
C11 Nd01 Al1 161.40(4) . . ?
Al2 Nd01 Al1 103.549(15) . . ?
Al3 Nd01 Al1 142.433(14) . . ?
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
C1 Al1 2.064(2) . ?
C1 Nd01 2.7002(19) . ?
O1 C18 1.457(2) . ?
O1 Al1 1.8590(13) . ?
O1 Nd01 2.3560(12) . ?
N1 C16 1.351(2) . ?
N1 C12 1.359(2) . ?
N1 Nd01 2.4754(15) . ?
Al1 C2 1.966(2) . ?
Al1 C3 1.974(2) . ?
Al1 Nd01 3.3198(6) . ?
C4 Al2 2.068(2) . ?
C4 Nd01 2.620(2) . ?
C5 Al2 2.061(2) . ?
C5 Nd01 2.7254(19) . ?
C6 Al2 1.976(2) . ?
C53 C52 1.400(5) . ?
C52 C50 1.388(4) 2_676 ?
C52 C51 1.395(4) . ?
C51 C50 1.365(4) . ?
C50 C52 1.388(4) 2_676 ?
C7 Al2 1.970(2) . ?
C8 Al3 2.074(2) . ?
C8 Nd01 2.654(2) . ?
C20 C21 1.389(3) . ?
C20 C25 1.399(2) . ?
C9 Al3 1.972(2) . ?
C21 C22 1.386(3) . ?
C10 Al3 1.968(2) . ?
C22 C23 1.384(3) . ?
C11 C12 1.481(3) . ?
C11 Al3 2.091(2) . ?
C11 Nd01 2.8587(18) . ?
C23 C24 1.394(3) . ?
C12 C13 1.394(2) . ?
C24 C25 1.390(3) . ?
C13 C14 1.379(3) . ?
C26 C27 1.390(3) . ?
C26 C19 1.395(3) . ?
C26 C18 1.535(2) . ?
C14 C15 1.391(3) . ?
C27 C28 1.393(3) . ?
C15 C16 1.384(2) . ?
C28 C29 1.383(3) . ?
C16 C17 1.503(2) . ?
C29 C30 1.382(3) . ?
C17 C18 1.552(2) . ?
C30 C19 1.387(3) . ?
C18 C25 1.530(2) . ?
Al3 Nd01 3.3140(6) . ?
Al2 Nd01 3.2176(6) . ?
