#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:08:17 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179715 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/17/7001730.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_7001730
loop_
_publ_author_name
'Venugopal, Ajay'
'Kamps, Ina'
'Bojer, Daniel'
'Berger, Raphael J. F.'
'Mix, Andreas'
'Willner, Alexander'
'Neumann, Beate'
'Stammler, Hans-Georg'
'Mitzel, Norbert W.'
_publ_section_title
;
 Neutral ligand induced methane elimination from rare-earth metal
 tetramethylaluminates up to the six-coordinate carbide state
;
_journal_issue                   29
_journal_name_full               'Dalton Transactions'
_journal_page_first              5755
_journal_paper_doi               10.1039/b905271b
_journal_year                    2009
_chemical_formula_sum            'C32 H75 Al5 N3 Sm3'
_chemical_formula_weight         543.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_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                 97.610(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5604(11)
_cell_length_b                   17.289(2)
_cell_length_c                   14.1729(17)
_cell_measurement_temperature    153(2)
_cell_volume                     2322.0(5)
_computing_cell_refinement       'SAINT (Bruker AXS, 2000)'
_computing_data_collection       'SMART (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT,SADABS (Bruker AXS, 2000)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 80
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26856
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    3.860
_exptl_absorpt_correction_T_max  0.5123
_exptl_absorpt_correction_T_min  0.3905
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1078
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.536
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6979
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0378
_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)+(0.0244P)²+3.7927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                6480
_reflns_number_total             6979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905271b.txt
_cod_data_source_block           compound_5_CCDC_679433
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7001730
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Sm1 Sm 0.30695(3) 0.2500 0.200727(17) 0.02371(6) Uani 1 2 d S . .
Sm2 Sm 0.55499(2) 0.353434(11) 0.373251(13) 0.02504(6) Uani 1 1 d . . .
Al1 Al 0.23641(12) 0.34006(7) 0.39227(8) 0.0273(2) Uani 1 1 d . . .
Al2 Al 0.60783(13) 0.45527(8) 0.19903(9) 0.0343(3) Uani 1 1 d . . .
Al3 Al 0.47237(18) 0.2500 0.53611(11) 0.0280(3) Uani 1 2 d S . .
N1 N 0.1735(4) 0.3183(2) 0.0381(2) 0.0372(8) Uani 1 1 d . . .
N2 N 0.3763(5) 0.2500 0.0142(3) 0.0292(9) Uani 1 2 d S . .
C1 C 0.0925(7) 0.3902(4) 0.0195(4) 0.0602(17) Uani 1 1 d . . .
H1A H 0.055(5) 0.394(3) -0.048(4) 0.045(13) Uiso 1 1 d . . .
H1B H 0.148(6) 0.438(4) 0.049(4) 0.071(19) Uiso 1 1 d . . .
H1C H 0.004(7) 0.382(4) 0.047(4) 0.08(2) Uiso 1 1 d . . .
C2 C 0.5109(7) 0.2500 -0.0257(5) 0.0397(14) Uani 1 2 d S . .
H2A H 0.507(6) 0.2500 -0.091(4) 0.023(14) Uiso 1 2 d S . .
H2B H 0.565(5) 0.204(3) -0.010(3) 0.036(12) Uiso 1 1 d . . .
C3 C 0.0876(7) 0.2500 0.0103(4) 0.0459(17) Uani 1 2 d S . .
H3A H 0.056(9) 0.2500 -0.060(6) 0.07(3) Uiso 1 2 d S . .
H3B H 0.007(8) 0.2500 0.048(6) 0.06(2) Uiso 1 2 d S . .
C4 C 0.2936(5) 0.3188(3) -0.0161(3) 0.0363(9) Uani 1 1 d . . .
H4A H 0.346(5) 0.365(3) 0.005(3) 0.033(12) Uiso 1 1 d . . .
H4B H 0.257(5) 0.316(3) -0.084(3) 0.045(13) Uiso 1 1 d . . .
C11 C 0.1048(5) 0.3530(3) 0.4874(4) 0.0425(10) Uani 1 1 d . . .
H11A H 0.165(6) 0.365(3) 0.551(4) 0.056(16) Uiso 1 1 d . . .
H11B H 0.038(6) 0.316(3) 0.493(4) 0.060(17) Uiso 1 1 d . . .
H11C H 0.066(6) 0.401(4) 0.477(4) 0.062(17) Uiso 1 1 d . . .
C12 C 0.1162(6) 0.3534(4) 0.2634(3) 0.0483(13) Uani 1 1 d . . .
H12A H 0.158(6) 0.386(3) 0.215(4) 0.065(18) Uiso 1 1 d . . .
H12B H 0.053(6) 0.317(3) 0.241(4) 0.051(16) Uiso 1 1 d . . .
H12C H 0.053(6) 0.386(3) 0.290(4) 0.055(15) Uiso 1 1 d . . .
C13 C 0.3435(5) 0.4446(2) 0.3989(3) 0.0364(9) Uani 1 1 d . . .
H13A H 0.414(6) 0.454(3) 0.456(4) 0.060(16) Uiso 1 1 d . . .
H13B H 0.261(5) 0.474(3) 0.403(3) 0.040(13) Uiso 1 1 d . . .
H13C H 0.382(5) 0.466(3) 0.346(4) 0.048(14) Uiso 1 1 d . . .
C21 C 0.7560(6) 0.4324(4) 0.1186(4) 0.0527(13) Uani 1 1 d . . .
H21A H 0.720(7) 0.429(4) 0.061(5) 0.08(2) Uiso 1 1 d . . .
H21B H 0.789(7) 0.381(4) 0.132(5) 0.09(2) Uiso 1 1 d . . .
H21C H 0.837(6) 0.470(4) 0.130(4) 0.071(18) Uiso 1 1 d . . .
C22 C 0.4972(8) 0.5510(4) 0.1687(5) 0.0600(15) Uani 1 1 d . . .
H22A H 0.462(6) 0.547(3) 0.104(4) 0.057(17) Uiso 1 1 d . . .
H22B H 0.552(9) 0.596(5) 0.178(6) 0.13(3) Uiso 1 1 d . . .
H22C H 0.414(8) 0.554(4) 0.199(5) 0.11(3) Uiso 1 1 d . . .
C23 C 0.7155(6) 0.4725(3) 0.3343(3) 0.0431(10) Uani 1 1 d . . .
H23A H 0.656(6) 0.495(3) 0.382(4) 0.066(17) Uiso 1 1 d . . .
H23B H 0.797(6) 0.436(3) 0.364(4) 0.068(18) Uiso 1 1 d . . .
H23C H 0.765(7) 0.514(4) 0.317(4) 0.08(2) Uiso 1 1 d . . .
C24 C 0.4775(4) 0.3611(2) 0.2048(3) 0.0279(7) Uani 1 1 d . . .
H24A H 0.402(6) 0.381(3) 0.171(4) 0.055(16) Uiso 1 1 d . . .
H24B H 0.509(6) 0.330(3) 0.162(4) 0.057(16) Uiso 1 1 d . . .
C31 C 0.3693(10) 0.2500 0.6470(6) 0.070(3) Uani 1 2 d S . .
H31A H 0.421(9) 0.2500 0.697(7) 0.09(3) Uiso 1 2 d SD . .
H31B H 0.317(7) 0.213(3) 0.653(5) 0.10(3) Uiso 1 1 d D . .
C32 C 0.6169(6) 0.3385(3) 0.5598(3) 0.0431(11) Uani 1 1 d . . .
H32A H 0.635(6) 0.328(3) 0.628(4) 0.061(16) Uiso 1 1 d . . .
H32B H 0.702(7) 0.336(4) 0.530(4) 0.07(2) Uiso 1 1 d . . .
H32C H 0.591(6) 0.391(4) 0.558(4) 0.075(19) Uiso 1 1 d . . .
C33 C 0.3777(5) 0.2500 0.3948(3) 0.0229(9) Uani 1 2 d S . .
C40 C 0.7353(7) 0.2500 0.3448(5) 0.0404(14) Uani 1 2 d S . .
H40A H 0.822(11) 0.2500 0.383(7) 0.11(4) Uiso 1 2 d SD . .
H40B H 0.764(9) 0.286(3) 0.312(6) 0.15(4) Uiso 1 1 d D . .
C71 C -0.0999(7) 0.1920(4) 0.7638(5) 0.050(2) Uiso 0.50 1 d PG . .
C72 C -0.2021(6) 0.2219(4) 0.8119(4) 0.041(2) Uiso 0.50 1 d PG . .
H72A H -0.2657 0.1883 0.8379 0.050 Uiso 0.50 1 calc PR . .
C73 C -0.2129(6) 0.3000(4) 0.8226(4) 0.040(2) Uiso 0.50 1 d PG . .
H73A H -0.2840 0.3208 0.8561 0.048 Uiso 0.50 1 calc PR . .
C74 C -0.1215(8) 0.3483(4) 0.7852(6) 0.053(3) Uiso 0.50 1 d PG . .
H74A H -0.1291 0.4027 0.7927 0.064 Uiso 0.50 1 calc PR . .
C75 C -0.0193(7) 0.3184(4) 0.7371(5) 0.062(3) Uiso 0.50 1 d PG . .
H75A H 0.0442 0.3521 0.7113 0.074 Uiso 0.50 1 calc PR . .
C76 C -0.0083(7) 0.2429(4) 0.7263(4) 0.062(2) Uiso 0.50 1 d PG . .
H76A H 0.0631 0.2229 0.6925 0.075 Uiso 0.50 1 calc PR . .
C77 C -0.0761(15) 0.1099(8) 0.7459(10) 0.078(4) Uiso 0.50 1 d P . .
H77A H -0.1447 0.0787 0.7749 0.117 Uiso 0.50 1 calc PR . .
H77B H 0.0197 0.0955 0.7738 0.117 Uiso 0.50 1 calc PR . .
H77C H -0.0874 0.1005 0.6772 0.117 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'
Sm Sm -0.1638 3.4418 '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
C24 Sm1 C24 99.57(19) . 4_565 ?
C24 Sm1 C33 84.50(11) . . ?
C24 Sm1 C33 84.50(11) 4_565 . ?
C24 Sm1 N1 125.08(12) . 4_565 ?
C24 Sm1 N1 85.34(12) 4_565 4_565 ?
C33 Sm1 N1 149.98(9) . 4_565 ?
C24 Sm1 N1 85.34(12) . . ?
C24 Sm1 N1 125.08(12) 4_565 . ?
C33 Sm1 N1 149.98(9) . . ?
N1 Sm1 N1 50.87(17) 4_565 . ?
C24 Sm1 C12 159.02(15) . 4_565 ?
C24 Sm1 C12 87.28(17) 4_565 4_565 ?
C33 Sm1 C12 76.39(12) . 4_565 ?
N1 Sm1 C12 74.97(13) 4_565 4_565 ?
N1 Sm1 C12 107.01(13) . 4_565 ?
C24 Sm1 C12 87.28(17) . . ?
C24 Sm1 C12 159.02(15) 4_565 . ?
C33 Sm1 C12 76.39(12) . . ?
N1 Sm1 C12 107.01(13) 4_565 . ?
N1 Sm1 C12 74.97(12) . . ?
C12 Sm1 C12 79.9(3) 4_565 . ?
C24 Sm1 N2 77.78(11) . . ?
C24 Sm1 N2 77.78(11) 4_565 . ?
C33 Sm1 N2 152.33(14) . . ?
N1 Sm1 N2 49.63(10) 4_565 . ?
N1 Sm1 N2 49.63(10) . . ?
C12 Sm1 N2 123.17(13) 4_565 . ?
C12 Sm1 N2 123.17(13) . . ?
C24 Sm1 Al1 79.75(9) . . ?
C24 Sm1 Al1 123.23(9) 4_565 . ?
C33 Sm1 Al1 38.73(7) . . ?
N1 Sm1 Al1 140.82(8) 4_565 . ?
N1 Sm1 Al1 111.53(8) . . ?
C12 Sm1 Al1 79.92(13) 4_565 . ?
C12 Sm1 Al1 38.22(10) . . ?
N2 Sm1 Al1 151.62(2) . . ?
C24 Sm1 Al1 123.23(9) . 4_565 ?
C24 Sm1 Al1 79.75(9) 4_565 4_565 ?
C33 Sm1 Al1 38.73(7) . 4_565 ?
N1 Sm1 Al1 111.53(8) 4_565 4_565 ?
N1 Sm1 Al1 140.82(8) . 4_565 ?
C12 Sm1 Al1 38.22(10) 4_565 4_565 ?
C12 Sm1 Al1 79.92(13) . 4_565 ?
N2 Sm1 Al1 151.62(2) . 4_565 ?
Al1 Sm1 Al1 56.75(4) . 4_565 ?
C24 Sm1 Sm2 41.17(9) . . ?
C24 Sm1 Sm2 89.84(9) 4_565 . ?
C33 Sm1 Sm2 43.53(7) . . ?
N1 Sm1 Sm2 164.27(7) 4_565 . ?
N1 Sm1 Sm2 122.74(8) . . ?
C12 Sm1 Sm2 119.81(10) 4_565 . ?
C12 Sm1 Sm2 82.31(12) . . ?
N2 Sm1 Sm2 114.70(8) . . ?
Al1 Sm1 Sm2 52.95(2) . . ?
Al1 Sm1 Sm2 82.20(2) 4_565 . ?
C24 Sm1 Sm2 89.84(9) . 4_565 ?
C24 Sm1 Sm2 41.17(9) 4_565 4_565 ?
C33 Sm1 Sm2 43.53(7) . 4_565 ?
N1 Sm1 Sm2 122.74(8) 4_565 4_565 ?
N1 Sm1 Sm2 164.27(7) . 4_565 ?
C12 Sm1 Sm2 82.31(12) 4_565 4_565 ?
C12 Sm1 Sm2 119.81(10) . 4_565 ?
N2 Sm1 Sm2 114.70(8) . 4_565 ?
Al1 Sm1 Sm2 82.20(2) . 4_565 ?
Al1 Sm1 Sm2 52.95(2) 4_565 4_565 ?
Sm2 Sm1 Sm2 58.812(10) . 4_565 ?
C24 Sm1 H24A 20.3(13) . . ?
C24 Sm1 H24A 116.6(13) 4_565 . ?
C33 Sm1 H24A 97.1(12) . . ?
N1 Sm1 H24A 112.7(12) 4_565 . ?
N1 Sm1 H24A 66.8(13) . . ?
C12 Sm1 H24A 154.8(13) 4_565 . ?
C12 Sm1 H24A 74.9(13) . . ?
N2 Sm1 H24A 72.8(12) . . ?
Al1 Sm1 H24A 80.1(12) . . ?
Al1 Sm1 H24A 133.7(12) 4_565 . ?
Sm2 Sm1 H24A 56.6(12) . . ?
Sm2 Sm1 H24A 109.9(13) 4_565 . ?
C24 Sm1 H24B 20.4(13) . . ?
C24 Sm1 H24B 84.9(13) 4_565 . ?
C33 Sm1 H24B 97.1(13) . . ?
N1 Sm1 H24B 110.0(13) 4_565 . ?
N1 Sm1 H24B 82.2(13) . . ?
C12 Sm1 H24B 170.3(13) 4_565 . ?
C12 Sm1 H24B 105.7(13) . . ?
N2 Sm1 H24B 60.6(13) . . ?
Al1 Sm1 H24B 99.6(13) . . ?
Al1 Sm1 H24B 134.1(13) 4_565 . ?
Sm2 Sm1 H24B 54.5(13) . . ?
Sm2 Sm1 H24B 88.1(13) 4_565 . ?
H24A Sm1 H24B 31.8(16) . . ?
C24 Sm2 C33 92.04(14) . . ?
C24 Sm2 C40 90.42(19) . . ?
C33 Sm2 C40 90.08(13) . . ?
C24 Sm2 C13 87.86(14) . . ?
C33 Sm2 C13 82.30(13) . . ?
C40 Sm2 C13 172.12(15) . . ?
C24 Sm2 C32 174.54(15) . . ?
C33 Sm2 C32 82.79(15) . . ?
C40 Sm2 C32 91.3(2) . . ?
C13 Sm2 C32 89.70(17) . . ?
C24 Sm2 C23 82.07(14) . . ?
C33 Sm2 C23 172.18(15) . . ?
C40 Sm2 C23 95.09(17) . . ?
C13 Sm2 C23 92.29(16) . . ?
C32 Sm2 C23 102.91(15) . . ?
C24 Sm2 Al1 85.04(10) . . ?
C33 Sm2 Al1 41.38(8) . . ?
C40 Sm2 Al1 130.77(11) . . ?
C13 Sm2 Al1 41.41(10) . . ?
C32 Sm2 Al1 89.90(13) . . ?
C23 Sm2 Al1 132.35(13) . . ?
C24 Sm2 Al3 133.94(10) . . ?
C33 Sm2 Al3 41.99(11) . . ?
C40 Sm2 Al3 87.58(14) . . ?
C13 Sm2 Al3 88.08(10) . . ?
C32 Sm2 Al3 41.03(11) . . ?
C23 Sm2 Al3 143.94(11) . . ?
Al1 Sm2 Al3 62.80(4) . . ?
C24 Sm2 Al2 41.14(9) . . ?
C33 Sm2 Al2 132.78(11) . . ?
C40 Sm2 Al2 94.95(15) . . ?
C13 Sm2 Al2 88.80(10) . . ?
C32 Sm2 Al2 143.71(11) . . ?
C23 Sm2 Al2 40.97(11) . . ?
Al1 Sm2 Al2 111.94(3) . . ?
Al3 Sm2 Al2 174.33(4) . . ?
C24 Sm2 Sm2 93.15(10) . 4_565 ?
C33 Sm2 Sm2 44.57(8) . 4_565 ?
C40 Sm2 Sm2 45.54(11) . 4_565 ?
C13 Sm2 Sm2 126.88(10) . 4_565 ?
C32 Sm2 Sm2 84.41(10) . 4_565 ?
C23 Sm2 Sm2 140.47(12) . 4_565 ?
Al1 Sm2 Sm2 85.72(2) . 4_565 ?
Al3 Sm2 Sm2 54.818(18) . 4_565 ?
Al2 Sm2 Sm2 124.26(3) . 4_565 ?
C24 Sm2 Sm1 43.43(9) . . ?
C33 Sm2 Sm1 48.82(10) . . ?
C40 Sm2 Sm1 86.74(14) . . ?
C13 Sm2 Sm1 86.72(11) . . ?
C32 Sm2 Sm1 131.54(11) . . ?
C23 Sm2 Sm1 125.51(11) . . ?
Al1 Sm2 Sm1 57.46(2) . . ?
Al3 Sm2 Sm1 90.53(3) . . ?
Al2 Sm2 Sm1 84.56(3) . . ?
Sm2 Sm2 Sm1 60.594(5) 4_565 . ?
C24 Sm2 H13A 107.7(13) . . ?
C33 Sm2 H13A 91.4(12) . . ?
C40 Sm2 H13A 161.7(13) . . ?
C13 Sm2 H13A 22.1(12) . . ?
C32 Sm2 H13A 70.8(13) . . ?
C23 Sm2 H13A 85.6(12) . . ?
Al1 Sm2 H13A 55.4(12) . . ?
Al3 Sm2 H13A 81.4(12) . . ?
Al2 Sm2 H13A 97.4(12) . . ?
Sm2 Sm2 H13A 132.5(12) 4_565 . ?
Sm1 Sm2 H13A 107.8(13) . . ?
C24 Sm2 H13C 72.4(12) . . ?
C33 Sm2 H13C 97.4(12) . . ?
C40 Sm2 H13C 161.4(12) . . ?
C13 Sm2 H13C 21.3(12) . . ?
C32 Sm2 H13C 106.4(12) . . ?
C23 Sm2 H13C 75.9(12) . . ?
Al1 Sm2 H13C 56.5(12) . . ?
Al3 Sm2 H13C 109.4(12) . . ?
Al2 Sm2 H13C 67.5(12) . . ?
Sm2 Sm2 H13C 139.8(11) 4_565 . ?
Sm1 Sm2 H13C 85.5(11) . . ?
H13A Sm2 H13C 35.7(16) . . ?
C24 Sm2 H32B 162.9(15) . . ?
C33 Sm2 H32B 96.7(15) . . ?
C40 Sm2 H32B 75.0(15) . . ?
C13 Sm2 H32B 107.8(15) . . ?
C32 Sm2 H32B 21.5(15) . . ?
C23 Sm2 H32B 90.4(15) . . ?
Al1 Sm2 H32B 111.1(15) . . ?
Al3 Sm2 H32B 55.6(15) . . ?
Al2 Sm2 H32B 130.0(15) . . ?
Sm2 Sm2 H32B 82.9(14) 4_565 . ?
Sm1 Sm2 H32B 141.3(14) . . ?
H13A Sm2 H32B 86.8(19) . . ?
H13C Sm2 H32B 120.6(19) . . ?
C24 Sm2 H40B 81(2) . . ?
C33 Sm2 H40B 106.7(12) . . ?
C40 Sm2 H40B 19.0(15) . . ?
C13 Sm2 H40B 165.7(18) . . ?
C32 Sm2 H40B 102(2) . . ?
C23 Sm2 H40B 77.6(13) . . ?
Al1 Sm2 H40B 144.6(12) . . ?
Al3 Sm2 H40B 106.0(17) . . ?
Al2 Sm2 H40B 77.0(18) . . ?
Sm2 Sm2 H40B 62.9(13) 4_565 . ?
Sm1 Sm2 H40B 91.0(16) . . ?
H13A Sm2 H40B 160.0(18) . . ?
H13C Sm2 H40B 144(2) . . ?
H32B Sm2 H40B 83(2) . . ?
C11 Al1 C12 105.3(2) . . ?
C11 Al1 C33 123.4(2) . . ?
C12 Al1 C33 113.1(2) . . ?
C11 Al1 C13 103.0(2) . . ?
C12 Al1 C13 99.1(2) . . ?
C33 Al1 C13 109.87(17) . . ?
C11 Al1 Sm2 140.57(17) . . ?
C12 Al1 Sm2 110.95(18) . . ?
C33 Al1 Sm2 53.72(11) . . ?
C13 Al1 Sm2 56.93(13) . . ?
C11 Al1 Sm1 147.08(17) . . ?
C12 Al1 Sm1 57.65(14) . . ?
C33 Al1 Sm1 56.51(13) . . ?
C13 Al1 Sm1 107.29(13) . . ?
Sm2 Al1 Sm1 69.58(2) . . ?
C21 Al2 C22 116.5(3) . . ?
C21 Al2 C24 110.4(2) . . ?
C22 Al2 C24 111.1(3) . . ?
C21 Al2 C23 104.9(2) . . ?
C22 Al2 C23 105.4(3) . . ?
C24 Al2 C23 107.83(18) . . ?
C21 Al2 Sm2 123.2(2) . . ?
C22 Al2 Sm2 120.3(2) . . ?
C24 Al2 Sm2 50.33(11) . . ?
C23 Al2 Sm2 57.55(14) . . ?
C31 Al3 C32 105.5(2) . . ?
C31 Al3 C32 105.5(2) . 4_565 ?
C32 Al3 C32 96.0(3) . 4_565 ?
C31 Al3 C33 124.7(3) . . ?
C32 Al3 C33 110.66(16) . . ?
C32 Al3 C33 110.66(16) 4_565 . ?
C31 Al3 Sm2 143.11(8) . 4_565 ?
C32 Al3 Sm2 108.53(18) . 4_565 ?
C32 Al3 Sm2 57.42(13) 4_565 4_565 ?
C33 Al3 Sm2 53.61(10) . 4_565 ?
C31 Al3 Sm2 143.11(8) . . ?
C32 Al3 Sm2 57.42(13) . . ?
C32 Al3 Sm2 108.53(18) 4_565 . ?
C33 Al3 Sm2 53.61(10) . . ?
Sm2 Al3 Sm2 70.36(4) 4_565 . ?
C3 N1 C4 108.4(4) . . ?
C3 N1 C1 111.8(4) . . ?
C4 N1 C1 109.4(4) . . ?
C3 N1 Sm1 93.5(3) . . ?
C4 N1 Sm1 97.7(2) . . ?
C1 N1 Sm1 133.6(3) . . ?
C4 N2 C4 109.0(5) . 4_565 ?
C4 N2 C2 110.7(3) . . ?
C4 N2 C2 110.7(3) 4_565 . ?
C4 N2 Sm1 95.2(2) . . ?
C4 N2 Sm1 95.2(2) 4_565 . ?
C2 N2 Sm1 133.5(4) . . ?
N1 C1 H1A 110(3) . . ?
N1 C1 H1B 112(3) . . ?
H1A C1 H1B 116(5) . . ?
N1 C1 H1C 106(4) . . ?
H1A C1 H1C 100(4) . . ?
H1B C1 H1C 112(5) . . ?
N2 C2 H2A 118(4) . . ?
N2 C2 H2B 113(3) . . ?
H2A C2 H2B 100(3) . . ?
N1 C3 N1 107.7(5) . 4_565 ?
N1 C3 H3A 111(2) . . ?
N1 C3 H3A 111(2) 4_565 . ?
N1 C3 H3B 108(2) . . ?
N1 C3 H3B 108(2) 4_565 . ?
H3A C3 H3B 113(6) . . ?
N2 C4 N1 105.8(3) . . ?
N2 C4 H4A 110(3) . . ?
N1 C4 H4A 105(3) . . ?
N2 C4 H4B 111(3) . . ?
N1 C4 H4B 108(3) . . ?
H4A C4 H4B 116(4) . . ?
Al1 C11 H11A 107(3) . . ?
Al1 C11 H11B 119(4) . . ?
H11A C11 H11B 112(5) . . ?
Al1 C11 H11C 106(4) . . ?
H11A C11 H11C 98(4) . . ?
H11B C11 H11C 112(5) . . ?
Al1 C12 Sm1 84.13(16) . . ?
Al1 C12 H12A 116(3) . . ?
Sm1 C12 H12A 78(3) . . ?
Al1 C12 H12B 121(4) . . ?
Sm1 C12 H12B 83(4) . . ?
H12A C12 H12B 117(5) . . ?
Al1 C12 H12C 92(3) . . ?
Sm1 C12 H12C 175(3) . . ?
H12A C12 H12C 106(5) . . ?
H12B C12 H12C 97(5) . . ?
Al1 C13 Sm2 81.66(14) . . ?
Al1 C13 H13A 117(3) . . ?
Sm2 C13 H13A 76(3) . . ?
Al1 C13 H13B 93(3) . . ?
Sm2 C13 H13B 173(3) . . ?
H13A C13 H13B 110(4) . . ?
Al1 C13 H13C 123(3) . . ?
Sm2 C13 H13C 75(3) . . ?
H13A C13 H13C 107(4) . . ?
H13B C13 H13C 104(4) . . ?
Al2 C21 H21A 110(4) . . ?
Al2 C21 H21B 109(4) . . ?
H21A C21 H21B 102(6) . . ?
Al2 C21 H21C 112(3) . . ?
H21A C21 H21C 114(5) . . ?
H21B C21 H21C 110(5) . . ?
Al2 C22 H22A 105(4) . . ?
Al2 C22 H22B 113(5) . . ?
H22A C22 H22B 109(6) . . ?
Al2 C22 H22C 114(5) . . ?
H22A C22 H22C 103(5) . . ?
H22B C22 H22C 112(7) . . ?
Al2 C23 Sm2 81.48(16) . . ?
Al2 C23 H23A 115(3) . . ?
Sm2 C23 H23A 77(3) . . ?
Al2 C23 H23B 123(3) . . ?
Sm2 C23 H23B 83(3) . . ?
H23A C23 H23B 114(4) . . ?
Al2 C23 H23C 94(4) . . ?
Sm2 C23 H23C 175(4) . . ?
H23A C23 H23C 103(5) . . ?
H23B C23 H23C 101(5) . . ?
Al2 C24 Sm2 88.53(14) . . ?
Al2 C24 Sm1 175.6(2) . . ?
Sm2 C24 Sm1 95.39(13) . . ?
Al2 C24 H24A 97(4) . . ?
Sm2 C24 H24A 133(4) . . ?
Sm1 C24 H24A 79(4) . . ?
Al2 C24 H24B 101(4) . . ?
Sm2 C24 H24B 124(4) . . ?
Sm1 C24 H24B 79(4) . . ?
H24A C24 H24B 101(5) . . ?
Al3 C31 H31A 113(7) . . ?
Al3 C31 H31B 118(5) . . ?
H31A C31 H31B 102(6) . . ?
Al3 C32 Sm2 81.55(14) . . ?
Al3 C32 H32A 93(3) . . ?
Sm2 C32 H32A 174(3) . . ?
Al3 C32 H32B 119(4) . . ?
Sm2 C32 H32B 70(4) . . ?
H32A C32 H32B 112(5) . . ?
Al3 C32 H32C 123(4) . . ?
Sm2 C32 H32C 82(4) . . ?
H32A C32 H32C 102(5) . . ?
H32B C32 H32C 106(5) . . ?
Al1 C33 Al1 98.3(2) 4_565 . ?
Al1 C33 Al3 102.52(17) 4_565 . ?
Al1 C33 Al3 102.52(17) . . ?
Al1 C33 Sm2 171.4(2) 4_565 . ?
Al1 C33 Sm2 84.90(5) . . ?
Al3 C33 Sm2 84.40(14) . . ?
Al1 C33 Sm2 84.90(4) 4_565 4_565 ?
Al1 C33 Sm2 171.4(2) . 4_565 ?
Al3 C33 Sm2 84.40(14) . 4_565 ?
Sm2 C33 Sm2 90.85(16) . 4_565 ?
Al1 C33 Sm1 84.76(14) 4_565 . ?
Al1 C33 Sm1 84.76(14) . . ?
Al3 C33 Sm1 168.7(2) . . ?
Sm2 C33 Sm1 87.65(13) . . ?
Sm2 C33 Sm1 87.65(13) 4_565 . ?
Sm2 C40 Sm2 88.9(2) 4_565 . ?
Sm2 C40 H40A 119(4) 4_565 . ?
Sm2 C40 H40A 119(4) . . ?
Sm2 C40 H40B 152(6) 4_565 . ?
Sm2 C40 H40B 81(5) . . ?
H40A C40 H40B 89(6) . . ?
C72 C71 C76 118.6 . . ?
C72 C71 C77 126.2(7) . . ?
C76 C71 C77 115.2(7) . . ?
C72 C71 C76 111.6(3) . 4_565 ?
C76 C71 C76 7.0(3) . 4_565 ?
C77 C71 C76 122.2(6) . 4_565 ?
C72 C71 C72 27.5(2) . 4_565 ?
C76 C71 C72 91.2(2) . 4_565 ?
C77 C71 C72 153.5(7) . 4_565 ?
C76 C71 C72 84.2(4) 4_565 4_565 ?
C72 C71 C71 67.8(2) . 4_565 ?
C76 C71 C71 50.9(2) . 4_565 ?
C77 C71 C71 165.7(6) . 4_565 ?
C76 C71 C71 43.9(2) 4_565 4_565 ?
C72 C71 C71 40.33(19) 4_565 4_565 ?
C71 C72 C73 120.0 . . ?
C71 C72 C71 71.9(3) . 4_565 ?
C73 C72 C71 48.2(3) . 4_565 ?
C71 C72 H72A 120.0 . . ?
C73 C72 H72A 120.0 . . ?
C71 C72 H72A 167.8 4_565 . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73A 120.0 . . ?
C72 C73 H73A 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74A 120.0 . . ?
C73 C74 H74A 120.0 . . ?
C76 C75 C74 120.4 . . ?
C76 C75 H75A 119.8 . . ?
C74 C75 H75A 119.8 . . ?
C75 C76 C71 121.0 . . ?
C75 C76 H76A 119.5 . . ?
C71 C76 H76A 119.5 . . ?
C71 C77 H77A 109.5 . . ?
C71 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C71 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
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
Sm1 C24 2.515(4) . ?
Sm1 C24 2.515(4) 4_565 ?
Sm1 C33 2.744(5) . ?
Sm1 N1 2.748(3) 4_565 ?
Sm1 N1 2.748(3) . ?
Sm1 C12 2.782(5) 4_565 ?
Sm1 C12 2.782(5) . ?
Sm1 N2 2.810(4) . ?
Sm1 Al1 3.2762(11) . ?
Sm1 Al1 3.2762(11) 4_565 ?
Sm1 Sm2 3.6420(4) . ?
Sm1 Sm2 3.6420(4) 4_565 ?
Sm1 H24A 2.50(5) . ?
Sm1 H24B 2.50(5) . ?
Sm2 C24 2.408(4) . ?
Sm2 C33 2.510(3) . ?
Sm2 C40 2.553(5) . ?
Sm2 C13 2.627(4) . ?
Sm2 C32 2.644(5) . ?
Sm2 C23 2.669(5) . ?
Sm2 Al1 3.1017(12) . ?
Sm2 Al3 3.1036(13) . ?
Sm2 Al2 3.1276(12) . ?
Sm2 Sm2 3.5765(6) 4_565 ?
Sm2 H13A 2.58(5) . ?
Sm2 H13C 2.56(5) . ?
Sm2 H32B 2.48(6) . ?
Sm2 H40B 2.56(8) . ?
Al1 C11 1.975(5) . ?
Al1 C12 2.038(5) . ?
Al1 C33 2.058(3) . ?
Al1 C13 2.073(5) . ?
Al2 C21 1.972(5) . ?
Al2 C22 1.980(6) . ?
Al2 C24 2.058(4) . ?
Al2 C23 2.073(5) . ?
Al3 C31 1.962(9) . ?
Al3 C32 2.060(5) . ?
Al3 C32 2.060(5) 4_565 ?
Al3 C33 2.086(5) . ?
Al3 Sm2 3.1036(13) 4_565 ?
N1 C3 1.462(5) . ?
N1 C4 1.464(5) . ?
N1 C1 1.470(6) . ?
N2 C4 1.461(5) . ?
N2 C4 1.461(5) 4_565 ?
N2 C2 1.472(7) . ?
C1 H1A 0.98(5) . ?
C1 H1B 1.04(6) . ?
C1 H1C 0.99(6) . ?
C2 H2A 0.92(6) . ?
C2 H2B 0.95(4) . ?
C3 N1 1.462(5) 4_565 ?
C3 H3A 1.00(8) . ?
C3 H3B 0.99(8) . ?
C4 H4A 0.97(4) . ?
C4 H4B 0.97(5) . ?
C11 H11A 1.02(6) . ?
C11 H11B 0.91(6) . ?
C11 H11C 0.92(6) . ?
C12 H12A 1.01(6) . ?
C12 H12B 0.89(5) . ?
C12 H12C 0.94(6) . ?
C13 H13A 1.00(6) . ?
C13 H13B 0.95(5) . ?
C13 H13C 0.96(5) . ?
C21 H21A 0.85(7) . ?
C21 H21B 0.96(7) . ?
C21 H21C 1.00(6) . ?
C22 H22A 0.93(6) . ?
C22 H22B 0.93(9) . ?
C22 H22C 0.95(8) . ?
C23 H23A 1.02(6) . ?
C23 H23B 1.05(6) . ?
C23 H23C 0.92(7) . ?
C24 H24A 0.89(5) . ?
C24 H24B 0.89(6) . ?
C31 H31A 0.81(9) . ?
C31 H31B 0.82(6) . ?
C32 H32A 0.97(6) . ?
C32 H32B 0.97(6) . ?
C32 H32C 0.94(7) . ?
C33 Al1 2.058(3) 4_565 ?
C33 Sm2 2.510(3) 4_565 ?
C40 Sm2 2.553(5) 4_565 ?
C40 H40A 0.93(10) . ?
C40 H40B 0.84(7) . ?
C71 C72 1.364(4) . ?
C71 C76 1.394(4) . ?
C71 C77 1.466(15) . ?
C71 C76 1.561(12) 4_565 ?
C71 C72 1.952(10) 4_565 ?
C71 C71 2.004(13) 4_565 ?
C72 C73 1.365(4) . ?
C72 C71 1.952(11) 4_565 ?
C72 H72A 0.9500 . ?
C73 C74 1.365(4) . ?
C73 H73A 0.9500 . ?
C74 C75 1.364(4) . ?
C74 H74A 0.9500 . ?
C75 C76 1.321(4) . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
