#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:51:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178629 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/40/4074027.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_4074027
loop_
_publ_author_name
'Zimmermann, Melanie'
'Estler, Frank'
'Herdtweck, Eberhardt'
'Törnroos, Karl W.'
'Anwander, Reiner'
_publ_section_title
;
 Distinct C−H Bond Activation Pathways in
 Diamido-Pyridine-Supported Rare-Earth Metal Hydrocarbyl Complexes
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              6029
_journal_paper_doi               10.1021/om700830k
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C35 H53 Al Lu N3, C6 H14'
_chemical_formula_sum            'C41 H67 Al Lu N3'
_chemical_formula_weight         803.93
_chemical_name_systematic        ?
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5889(4)
_cell_length_b                   16.4035(5)
_cell_length_c                   18.5564(6)
_cell_measurement_reflns_used    18556
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.26
_cell_measurement_theta_min      2.23
_cell_volume                     4136.3(2)
_computing_cell_refinement
;
Bruker (2004). SAINT, version 6.45a, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_data_collection
;
Bruker (1999). SMART, version 5.054, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_data_reduction
;
Bruker (2004). SAINT, version 6.45a, 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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-AXS SMART 2K CCD'
_diffrn_measurement_method       'omega scans'
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60008
_diffrn_reflns_theta_full        30.26
_diffrn_reflns_theta_max         30.26
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    2.437
_exptl_absorpt_correction_T_max  0.903534
_exptl_absorpt_correction_T_min  0.903534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS version 2004/1, G.M Sheldrick, University of 
Gẗtingen, Germany, 1996.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.790
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         6373
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0224P)²+4.8546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0561
_reflns_number_gt                5486
_reflns_number_total             6373
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om700830k-file002.cif
_cod_data_source_block           Compound4b
_cod_database_code               4074027
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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
Lu1 Lu 0.634123(8) 0.2500 0.629429(6) 0.01775(4) Uani 1 2 d S
Al1 Al 0.74250(7) 0.2500 0.77035(5) 0.02663(18) Uani 1 2 d S
N1 N 0.51606(16) 0.2500 0.53793(12) 0.0187(4) Uani 1 2 d S
C1 C 0.8048(2) 0.2500 0.66747(19) 0.0356(7) Uani 1 2 d SD
H1A H 0.8721(13) 0.2500 0.6864(19) 0.053 Uiso 1 2 d SD
H1B H 0.7975(18) 0.2015(3) 0.6356(9) 0.053 Uiso 1 1 d D
N2 N 0.60783(12) 0.12534(9) 0.59253(9) 0.0197(3) Uani 1 1 d .
C2 C 0.5889(2) 0.2500 0.75639(16) 0.0265(6) Uani 1 2 d SD
H2A H 0.580(3) 0.2500 0.8097(8) 0.040 Uiso 1 2 d SD
H2B H 0.5537(17) 0.2987(3) 0.7377(10) 0.040 Uiso 1 1 d D
C3 C 0.7818(2) 0.14832(19) 0.81779(18) 0.0561(8) Uani 1 1 d .
H3A H 0.8514 0.1514 0.8313 0.084 Uiso 1 1 calc R
H3B H 0.7718 0.1025 0.7847 0.084 Uiso 1 1 calc R
H3C H 0.7417 0.1402 0.8611 0.084 Uiso 1 1 calc R
C4 C 0.3720(2) 0.2500 0.43381(18) 0.0295(6) Uani 1 2 d S
H4 H 0.3213 0.2500 0.3986 0.035 Uiso 1 2 calc SR
C5 C 0.40890(16) 0.17674(13) 0.45945(12) 0.0270(4) Uani 1 1 d .
H5 H 0.3847 0.1262 0.4417 0.032 Uiso 1 1 calc R
C6 C 0.48210(14) 0.17889(11) 0.51173(10) 0.0202(3) Uani 1 1 d .
C7 C 0.53194(15) 0.10402(11) 0.54083(11) 0.0222(4) Uani 1 1 d .
H7A H 0.4825 0.0686 0.5644 0.027 Uiso 1 1 calc R
H7B H 0.5617 0.0731 0.5006 0.027 Uiso 1 1 calc R
C8 C 0.65906(14) 0.05439(11) 0.61791(10) 0.0203(4) Uani 1 1 d .
C9 C 0.74803(15) 0.02951(12) 0.58468(11) 0.0236(4) Uani 1 1 d .
C10 C 0.78740(17) 0.07027(14) 0.51682(12) 0.0302(4) Uani 1 1 d .
H10A H 0.7485 0.1211 0.5082 0.036 Uiso 1 1 calc R
C11 C 0.89649(19) 0.09383(17) 0.52314(15) 0.0414(6) Uani 1 1 d .
H11A H 0.9050 0.1321 0.5632 0.062 Uiso 1 1 calc R
H11B H 0.9181 0.1196 0.4782 0.062 Uiso 1 1 calc R
H11C H 0.9359 0.0448 0.5320 0.062 Uiso 1 1 calc R
C12 C 0.7726(2) 0.01323(18) 0.45208(13) 0.0426(6) Uani 1 1 d .
H12A H 0.7033 -0.0028 0.4491 0.064 Uiso 1 1 calc R
H12B H 0.8135 -0.0355 0.4581 0.064 Uiso 1 1 calc R
H12C H 0.7917 0.0416 0.4077 0.064 Uiso 1 1 calc R
C13 C 0.79832(16) -0.03803(13) 0.61186(12) 0.0291(4) Uani 1 1 d .
H13A H 0.8583 -0.0544 0.5899 0.035 Uiso 1 1 calc R
C14 C 0.76282(17) -0.08168(13) 0.67007(13) 0.0312(5) Uani 1 1 d .
H14A H 0.7988 -0.1268 0.6885 0.037 Uiso 1 1 calc R
C15 C 0.67470(17) -0.05910(13) 0.70123(12) 0.0288(4) Uani 1 1 d .
H15A H 0.6499 -0.0896 0.7408 0.035 Uiso 1 1 calc R
C16 C 0.62110(14) 0.00770(12) 0.67586(11) 0.0228(4) Uani 1 1 d .
C17 C 0.52128(16) 0.02493(13) 0.70873(11) 0.0262(4) Uani 1 1 d .
H17A H 0.4966 0.0773 0.6880 0.031 Uiso 1 1 calc R
C18 C 0.52462(19) 0.03447(15) 0.79118(12) 0.0343(5) Uani 1 1 d .
H18A H 0.5735 0.0759 0.8041 0.051 Uiso 1 1 calc R
H18B H 0.5427 -0.0177 0.8132 0.051 Uiso 1 1 calc R
H18C H 0.4597 0.0513 0.8088 0.051 Uiso 1 1 calc R
C19 C 0.44792(17) -0.04240(14) 0.68843(13) 0.0322(5) Uani 1 1 d .
H19A H 0.4446 -0.0473 0.6358 0.048 Uiso 1 1 calc R
H19B H 0.3827 -0.0286 0.7073 0.048 Uiso 1 1 calc R
H19C H 0.4696 -0.0943 0.7092 0.048 Uiso 1 1 calc R
C1S C 1.0680(3) 0.2500 0.4171(3) 0.0535(11) Uani 1 2 d SD
H1S1 H 1.1405(8) 0.2500 0.424(2) 0.080 Uiso 1 2 d SD
H1S2 H 1.0419(16) 0.20123(3) 0.4433(13) 0.080 Uiso 1 1 d D
C2S C 1.0315(4) 0.2248(3) 0.3427(3) 0.0496(14) Uani 0.50 1 d P
H2S1 H 1.0792 0.2454 0.3068 0.060 Uiso 0.50 1 calc PR
H2S2 H 1.0336 0.1645 0.3403 0.060 Uiso 0.50 1 calc PR
C3S C 0.9353(4) 0.2500 0.3201(3) 0.0747(16) Uani 1 2 d S
H3S1 H 0.9202 0.2168 0.2769 0.090 Uiso 0.50 1 calc PR
H3S2 H 0.9432 0.3067 0.3028 0.090 Uiso 0.50 1 calc PR
C4S C 0.8464(3) 0.2500 0.3625(2) 0.0605(13) Uani 1 2 d S
H4S1 H 0.8506 0.2017 0.3944 0.073 Uiso 0.50 1 calc PR
H4S2 H 0.8506 0.2983 0.3944 0.073 Uiso 0.50 1 calc PR
C5S C 0.7494(4) 0.2500 0.3337(3) 0.090(2) Uani 1 2 d S
H5S1 H 0.7445 0.2016 0.3020 0.108 Uiso 0.50 1 calc PR
H5S2 H 0.7445 0.2984 0.3020 0.108 Uiso 0.50 1 calc PR
C6S C 0.6613(3) 0.2500 0.3788(3) 0.0544(11) Uani 1 2 d S
H6S1 H 0.6026 0.2500 0.3481 0.082 Uiso 1 2 calc SR
H6S2 H 0.6611 0.2988 0.4093 0.082 Uiso 0.50 1 calc PR
H6S3 H 0.6611 0.2012 0.4093 0.082 Uiso 0.50 1 calc PR
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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 '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
N2 Lu1 N2 138.62(8) 7_565
N2 Lu1 N1 70.13(4) 7_565
N2 Lu1 N1 70.13(4) .
N2 Lu1 C1 104.34(5) 7_565
N2 Lu1 C1 104.34(5) .
N1 Lu1 C1 150.31(10) .
N2 Lu1 C2 105.18(5) 7_565
N2 Lu1 C2 105.18(5) .
N1 Lu1 C2 122.01(9) .
C1 Lu1 C2 87.69(11) .
N2 Lu1 Al1 110.68(4) 7_565
N2 Lu1 Al1 110.68(4) .
N1 Lu1 Al1 166.01(6) .
C1 Lu1 Al1 43.68(8) .
C2 Lu1 Al1 44.01(8) .
N2 Lu1 H1B 119.0(3) 7_565
N2 Lu1 H1B 81.57(18) .
N1 Lu1 H1B 132.9(3) .
C1 Lu1 H1B 24.0(2) .
C2 Lu1 H1B 101.0(4) .
Al1 Lu1 H1B 59.7(4) .
N2 Lu1 H2B 83.0(2) 7_565
N2 Lu1 H2B 119.6(3) .
N1 Lu1 H2B 107.0(5) .
C1 Lu1 H2B 100.9(5) .
C2 Lu1 H2B 23.6(3) .
Al1 Lu1 H2B 59.9(4) .
H1B Lu1 H2B 119.6(6) .
C3 Al1 C3 116.6(2) 7_565
C3 Al1 C1 107.48(12) 7_565
C3 Al1 C1 107.48(12) .
C3 Al1 C2 108.99(10) 7_565
C3 Al1 C2 108.99(10) .
C1 Al1 C2 106.83(13) .
C3 Al1 Lu1 121.67(11) 7_565
C3 Al1 Lu1 121.67(11) .
C1 Al1 Lu1 53.29(9) .
C2 Al1 Lu1 53.54(8) .
C6 N1 C6 120.2(2) 7_565
C6 N1 Lu1 119.89(12) 7_565
C6 N1 Lu1 119.89(12) .
Al1 C1 Lu1 83.03(11) .
Al1 C1 H1A 93(2) .
Lu1 C1 H1A 176(2) .
Al1 C1 H1B 120.1(12) .
Lu1 C1 H1B 74.4(13) .
H1A C1 H1B 107.8(11) .
C8 N2 C7 111.47(15) .
C8 N2 Lu1 125.20(12) .
C7 N2 Lu1 123.27(12) .
Al1 C2 Lu1 82.46(11) .
Al1 C2 H2A 90(2) .
Lu1 C2 H2A 172(2) .
Al1 C2 H2B 121.4(12) .
Lu1 C2 H2B 77.5(13) .
H2A C2 H2B 106.7(13) .
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 .
C5 C4 C5 120.2(3) 7_565
C5 C4 H4 119.9 7_565
C5 C4 H4 119.9 .
C4 C5 C6 118.4(2) .
C4 C5 H5 120.8 .
C6 C5 H5 120.8 .
N1 C6 C5 121.32(18) .
N1 C6 C7 115.09(17) .
C5 C6 C7 123.54(17) .
N2 C7 C6 111.15(15) .
N2 C7 H7A 109.4 .
C6 C7 H7A 109.4 .
N2 C7 H7B 109.4 .
C6 C7 H7B 109.4 .
H7A C7 H7B 108.0 .
C9 C8 C16 119.01(17) .
C9 C8 N2 120.30(17) .
C16 C8 N2 120.69(17) .
C13 C9 C8 119.28(19) .
C13 C9 C10 118.37(19) .
C8 C9 C10 122.21(18) .
C9 C10 C12 109.5(2) .
C9 C10 C11 112.73(19) .
C12 C10 C11 109.8(2) .
C9 C10 H10A 108.2 .
C12 C10 H10A 108.2 .
C11 C10 H10A 108.2 .
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 .
C10 C12 H12A 109.5 .
C10 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C10 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C14 C13 C9 121.5(2) .
C14 C13 H13A 119.3 .
C9 C13 H13A 119.3 .
C15 C14 C13 119.39(19) .
C15 C14 H14A 120.3 .
C13 C14 H14A 120.3 .
C14 C15 C16 121.4(2) .
C14 C15 H15A 119.3 .
C16 C15 H15A 119.3 .
C15 C16 C8 119.32(19) .
C15 C16 C17 118.52(19) .
C8 C16 C17 122.07(17) .
C16 C17 C19 110.41(18) .
C16 C17 C18 113.16(19) .
C19 C17 C18 109.66(18) .
C16 C17 H17A 107.8 .
C19 C17 H17A 107.8 .
C18 C17 H17A 107.8 .
C17 C18 H18A 109.5 .
C17 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C17 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C17 C19 H19A 109.5 .
C17 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C17 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C2S C1S H1S1 116(3) .
C2S C1S H1S2 96.1(15) .
H1S1 C1S H1S2 106.8(10) .
C3S C2S C1S 118.9(4) .
C3S C2S H2S1 107.6 .
C1S C2S H2S1 107.6 .
C3S C2S H2S2 107.6 .
C1S C2S H2S2 107.6 .
H2S1 C2S H2S2 107.0 .
C2S C3S C4S 127.2(5) .
C2S C3S H3S1 105.5 .
C4S C3S H3S1 105.5 .
C2S C3S H3S2 105.5 .
C4S C3S H3S2 105.5 .
H3S1 C3S H3S2 106.1 .
C5S C4S C3S 124.8(4) .
C5S C4S H4S1 106.1 .
C3S C4S H4S1 106.1 .
C5S C4S H4S2 106.1 .
C3S C4S H4S2 106.1 .
H4S1 C4S H4S2 106.3 .
C4S C5S C6S 122.9(4) .
C4S C5S H5S1 106.6 .
C6S C5S H5S1 106.6 .
C4S C5S H5S2 106.6 .
C6S C5S H5S2 106.6 .
H5S1 C5S H5S2 106.6 .
C5S C6S H6S1 109.5 .
C5S C6S H6S2 109.5 .
H6S1 C6S H6S2 109.5 .
C5S C6S H6S3 109.5 .
H6S1 C6S H6S3 109.5 .
H6S2 C6S H6S3 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 N2 2.1857(16) 7_565
Lu1 N2 2.1858(16) .
Lu1 N1 2.336(2) .
Lu1 C1 2.424(3) .
Lu1 C2 2.435(3) .
Lu1 Al1 3.0012(9) .
Lu1 H1B 2.36(2) .
Lu1 H2B 2.42(2) .
Al1 C3 1.960(3) 7_565
Al1 C3 1.960(3) .
Al1 C1 2.088(4) .
Al1 C2 2.103(3) .
N1 C6 1.345(2) 7_565
N1 C6 1.345(2) .
C1 H1A 0.980(10) .
C1 H1B 0.996(8) .
N2 C8 1.436(2) .
N2 C7 1.451(2) .
C2 H2A 0.997(16) .
C2 H2B 0.993(11) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C5 1.386(2) 7_565
C4 C5 1.386(2) .
C4 H4 0.9500 .
C5 C6 1.390(3) .
C5 H5 0.9500 .
C6 C7 1.503(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.417(3) .
C8 C16 1.417(3) .
C9 C13 1.396(3) .
C9 C10 1.523(3) .
C10 C12 1.536(3) .
C10 C11 1.536(3) .
C10 H10A 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.383(3) .
C13 H13A 0.9500 .
C14 C15 1.380(3) .
C14 H14A 0.9500 .
C15 C16 1.397(3) .
C15 H15A 0.9500 .
C16 C17 1.514(3) .
C17 C19 1.535(3) .
C17 C18 1.539(3) .
C17 H17A 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C1S C2S 1.525(8) .
C1S H1S1 0.993(10) .
C1S H1S2 1.001(9) .
C2S C3S 1.433(7) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C3S C4S 1.443(6) .
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
C4S C5S 1.423(6) .
C4S H4S1 0.9900 .
C4S H4S2 0.9900 .
C5S C6S 1.461(6) .
C5S H5S1 0.9900 .
C5S H5S2 0.9900 .
C6S H6S1 0.9800 .
C6S H6S2 0.9800 .
C6S H6S3 0.9800 .
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_4
N2 Lu1 Al1 C3 -0.44(13) 7_565 7_565
N2 Lu1 Al1 C3 178.18(13) . 7_565
N1 Lu1 Al1 C3 -91.13(12) . 7_565
C1 Lu1 Al1 C3 88.87(12) . 7_565
C2 Lu1 Al1 C3 -91.13(12) . 7_565
N2 Lu1 Al1 C3 -178.18(13) 7_565 .
N2 Lu1 Al1 C3 0.44(13) . .
N1 Lu1 Al1 C3 91.13(12) . .
C1 Lu1 Al1 C3 -88.87(12) . .
C2 Lu1 Al1 C3 91.13(12) . .
N2 Lu1 Al1 C1 -89.31(5) 7_565 .
N2 Lu1 Al1 C1 89.31(5) . .
N1 Lu1 Al1 C1 180.0 . .
C2 Lu1 Al1 C1 180.0 . .
N2 Lu1 Al1 C2 90.69(5) 7_565 .
N2 Lu1 Al1 C2 -90.69(5) . .
N1 Lu1 Al1 C2 0.0 . .
C1 Lu1 Al1 C2 180.0 . .
N2 Lu1 N1 C6 -5.95(16) 7_565 7_565
N2 Lu1 N1 C6 -174.20(19) . 7_565
C1 Lu1 N1 C6 -90.07(17) . 7_565
C2 Lu1 N1 C6 89.93(17) . 7_565
Al1 Lu1 N1 C6 89.93(17) . 7_565
N2 Lu1 N1 C6 174.20(19) 7_565 .
N2 Lu1 N1 C6 5.96(16) . .
C1 Lu1 N1 C6 90.08(17) . .
C2 Lu1 N1 C6 -89.92(17) . .
Al1 Lu1 N1 C6 -89.92(17) . .
C3 Al1 C1 Lu1 -116.86(11) 7_565 .
C3 Al1 C1 Lu1 116.86(11) . .
C2 Al1 C1 Lu1 0.0 . .
N2 Lu1 C1 Al1 105.08(5) 7_565 .
N2 Lu1 C1 Al1 -105.08(5) . .
N1 Lu1 C1 Al1 180.0 . .
C2 Lu1 C1 Al1 0.0 . .
N2 Lu1 N2 C8 160.10(10) 7_565 .
N1 Lu1 N2 C8 176.95(17) . .
C1 Lu1 N2 C8 27.52(18) . .
C2 Lu1 N2 C8 -63.98(17) . .
Al1 Lu1 N2 C8 -17.95(16) . .
N2 Lu1 N2 C7 -22.8(2) 7_565 .
N1 Lu1 N2 C7 -5.96(15) . .
C1 Lu1 N2 C7 -155.39(16) . .
C2 Lu1 N2 C7 113.11(16) . .
Al1 Lu1 N2 C7 159.15(14) . .
C3 Al1 C2 Lu1 115.85(12) 7_565 .
C3 Al1 C2 Lu1 -115.85(12) . .
C1 Al1 C2 Lu1 0.0 . .
N2 Lu1 C2 Al1 -104.23(5) 7_565 .
N2 Lu1 C2 Al1 104.23(5) . .
N1 Lu1 C2 Al1 180.0 . .
C1 Lu1 C2 Al1 0.0 . .
C5 C4 C5 C6 0.9(5) 7_565 .
C6 N1 C6 C5 -2.6(4) 7_565 .
Lu1 N1 C6 C5 177.26(15) . .
C6 N1 C6 C7 174.97(15) 7_565 .
Lu1 N1 C6 C7 -5.2(2) . .
C4 C5 C6 N1 0.8(3) . .
C4 C5 C6 C7 -176.5(2) . .
C8 N2 C7 C6 -177.13(16) . .
Lu1 N2 C7 C6 5.4(2) . .
N1 C6 C7 N2 0.2(3) . .
C5 C6 C7 N2 177.69(18) . .
C7 N2 C8 C9 94.6(2) . .
Lu1 N2 C8 C9 -88.0(2) . .
C7 N2 C8 C16 -84.7(2) . .
Lu1 N2 C8 C16 92.70(19) . .
C16 C8 C9 C13 -2.9(3) . .
N2 C8 C9 C13 177.81(18) . .
C16 C8 C9 C10 172.72(18) . .
N2 C8 C9 C10 -6.6(3) . .
C13 C9 C10 C12 69.1(3) . .
C8 C9 C10 C12 -106.5(2) . .
C13 C9 C10 C11 -53.4(3) . .
C8 C9 C10 C11 131.0(2) . .
C8 C9 C13 C14 0.6(3) . .
C10 C9 C13 C14 -175.2(2) . .
C9 C13 C14 C15 1.3(3) . .
C13 C14 C15 C16 -0.9(3) . .
C14 C15 C16 C8 -1.4(3) . .
C14 C15 C16 C17 175.24(19) . .
C9 C8 C16 C15 3.3(3) . .
N2 C8 C16 C15 -177.41(17) . .
C9 C8 C16 C17 -173.25(18) . .
N2 C8 C16 C17 6.1(3) . .
C15 C16 C17 C19 -67.9(2) . .
C8 C16 C17 C19 108.6(2) . .
C15 C16 C17 C18 55.4(3) . .
C8 C16 C17 C18 -128.0(2) . .
C1S C2S C3S C4S -42.6(5) . .
C2S C3S C4S C5S -158.7(3) . .
C3S C4S C5S C6S 180.0 . .
