# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005


data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Reiner Anwander'
'H. Martin Dietrich'
'Marcus G. Schrems'
'Karl W. Tornroos'

_publ_contact_author_name        'Reiner Anwander'
_publ_contact_author_address     
;
Department of Chemisty
University of Bergen
Allegaten 41
Bergen
N-5007
NORWAY
;

_publ_contact_author_email       REINER.ANWANDER@KJ.UIB.NO

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
[LnIIAlIII2(alkyl)8]x: donor addition instead of
donor-induced cleavage
;

#
# Start of DATA for complex MSG26
#
data_mgs26
_database_code_depnum_ccdc_archive 'CCDC 282719'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;
tetrahydrfurano-Samarium(II)-bis(tetraethylaluminate)
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H56 Al2 O2 Sm'
_chemical_formula_sum            'C24 H56 Al2 O2 Sm'
_chemical_formula_weight         581.00

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'
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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_HALL  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.1393(13)
_cell_length_b                   14.6259(13)
_cell_length_c                   14.3250(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.3020(10)
_cell_angle_gamma                90.00
_cell_volume                     3130.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    22566
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      30.04

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    1.947
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.54296
_exptl_absorpt_correction_T_max  0.70656
_exptl_absorpt_process_details   
;
Bruker AXS (2003). SHELXTL. Version 6.14.
Bruker AXS Inc., Madison, Wisconsin, USA.
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(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'
_diffrn_detector_area_resol_mean '48 \um'
_diffrn_standards_number         647
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  '32 h'
_diffrn_standards_decay_%        0
_diffrn_reflns_number            25778
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         30.05
_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        30.05
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.180
_reflns_number_total             4600
_reflns_number_gt                4309
_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    
;
Bruker AXS (2003). SHELXTL. Version 6.14. Bruker AXS Inc., Madison,
Wisconsin, USA.
;
_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.
One terminal methyl atom (C6) suffers from two-fold disorder in the ratio
0.73 (C6) and 0.27 (C6A). The distances C5 to C6 and C6A were restrained
to be equal (SADI) within 0.01 Angstroems. The displacement parameters
were also restrained to be equal (EADP).
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.
;

_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^)+(0.0250P)^2^+4.1020P] 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    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0060(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         4600
_refine_ls_number_parameters     140
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0775
_refine_ls_wR_factor_gt          0.0741
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_restrained_S_all      1.294
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Sm Sm 0.0000 0.108336(10) 0.7500 0.02677(7) Uani 1 2 d S . .
Al Al 0.19708(5) 0.01608(5) 0.73148(5) 0.03118(15) Uani 1 1 d . B .
O O 0.02007(13) 0.23058(13) 0.63343(13) 0.0384(4) Uani 1 1 d . . .
C1 C 0.17942(17) 0.11682(18) 0.82718(18) 0.0357(5) Uani 1 1 d . . .
H1A H 0.1559 0.1730 0.7935 0.043 Uiso 1 1 calc R . .
H1B H 0.1361 0.0964 0.8677 0.043 Uiso 1 1 calc R . .
C2 C 0.2707(2) 0.1361(3) 0.8879(3) 0.0619(9) Uani 1 1 d . . .
H2A H 0.2957 0.0790 0.9167 0.093 Uiso 1 1 calc R . .
H2B H 0.2632 0.1799 0.9378 0.093 Uiso 1 1 calc R . .
H2C H 0.3115 0.1616 0.8481 0.093 Uiso 1 1 calc R . .
C3 C 0.07903(16) -0.01918(16) 0.64522(16) 0.0321(4) Uani 1 1 d . . .
H3A H 0.0346 -0.0419 0.6834 0.038 Uiso 1 1 calc R . .
H3B H 0.0534 0.0342 0.6078 0.038 Uiso 1 1 calc R . .
C4 C 0.1042(3) -0.0949(2) 0.5799(2) 0.0517(7) Uani 1 1 d . . .
H4A H 0.1288 -0.1473 0.6181 0.078 Uiso 1 1 calc R . .
H4B H 0.1491 -0.0716 0.5437 0.078 Uiso 1 1 calc R . .
H4C H 0.0508 -0.1140 0.5362 0.078 Uiso 1 1 calc R . .
C5 C 0.2847(2) 0.0610(2) 0.6512(2) 0.0510(7) Uani 1 1 d D . .
H5A H 0.2729 0.0293 0.5893 0.061 Uiso 1 1 calc R A 1
H5B H 0.2745 0.1271 0.6393 0.061 Uiso 1 1 calc R A 1
C6 C 0.3839(3) 0.0462(5) 0.6949(5) 0.0687(17) Uani 0.725(8) 1 d PD B 1
H6A H 0.4225 0.0694 0.6515 0.103 Uiso 0.725(8) 1 calc PR B 1
H6B H 0.3951 -0.0193 0.7058 0.103 Uiso 0.725(8) 1 calc PR B 1
H6C H 0.3970 0.0790 0.7552 0.103 Uiso 0.725(8) 1 calc PR B 1
C6A C 0.3585(9) -0.0024(11) 0.6407(13) 0.0687(17) Uani 0.275(8) 1 d PD B 2
H6A1 H 0.3965 0.0250 0.5990 0.103 Uiso 0.275(8) 1 calc PR B 2
H6A2 H 0.3337 -0.0601 0.6134 0.103 Uiso 0.275(8) 1 calc PR B 2
H6A3 H 0.3943 -0.0141 0.7029 0.103 Uiso 0.275(8) 1 calc PR B 2
C7 C 0.2387(2) -0.0957(2) 0.8050(2) 0.0463(7) Uani 1 1 d . . .
H7A H 0.2540 -0.1426 0.7604 0.056 Uiso 1 1 calc R B .
H7B H 0.2943 -0.0805 0.8488 0.056 Uiso 1 1 calc R . .
C8 C 0.1728(3) -0.1371(3) 0.8621(3) 0.0637(10) Uani 1 1 d . B .
H8A H 0.2024 -0.1858 0.9026 0.096 Uiso 1 1 calc R . .
H8B H 0.1218 -0.1626 0.8191 0.096 Uiso 1 1 calc R . .
H8C H 0.1516 -0.0898 0.9015 0.096 Uiso 1 1 calc R . .
C9 C 0.0939(2) 0.2377(2) 0.5803(2) 0.0441(6) Uani 1 1 d . . .
H9A H 0.1039 0.1785 0.5501 0.053 Uiso 1 1 calc R . .
H9B H 0.1496 0.2555 0.6225 0.053 Uiso 1 1 calc R . .
C10 C 0.0674(2) 0.3097(2) 0.5067(2) 0.0560(8) Uani 1 1 d . . .
H10A H 0.0353 0.2826 0.4475 0.067 Uiso 1 1 calc R . .
H10B H 0.1203 0.3435 0.4927 0.067 Uiso 1 1 calc R . .
C11 C 0.0067(2) 0.3711(2) 0.5524(3) 0.0543(8) Uani 1 1 d . . .
H11A H -0.0350 0.4052 0.5044 0.065 Uiso 1 1 calc R . .
H11B H 0.0415 0.4150 0.5964 0.065 Uiso 1 1 calc R . .
C12 C -0.0430(2) 0.3034(2) 0.6050(3) 0.0521(7) Uani 1 1 d . . .
H12A H -0.0618 0.3325 0.6610 0.063 Uiso 1 1 calc R . .
H12B H -0.0967 0.2798 0.5634 0.063 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
Sm 0.02284(9) 0.02952(10) 0.02760(10) 0.000 0.00305(6) 0.000
Al 0.0277(3) 0.0366(4) 0.0294(3) 0.0022(3) 0.0053(3) 0.0015(3)
O 0.0371(9) 0.0373(9) 0.0410(9) 0.0093(7) 0.0066(7) -0.0024(7)
C1 0.0268(11) 0.0481(14) 0.0306(11) -0.0057(9) 0.0001(9) -0.0034(9)
C2 0.0356(15) 0.090(3) 0.0552(19) -0.0273(19) -0.0058(13) -0.0086(16)
C3 0.0355(11) 0.0310(10) 0.0292(10) -0.0035(8) 0.0036(8) -0.0013(8)
C4 0.0587(19) 0.0517(17) 0.0431(15) -0.0190(12) 0.0037(14) 0.0046(13)
C5 0.0463(16) 0.0635(19) 0.0470(15) 0.0085(13) 0.0194(13) -0.0067(14)
C6 0.046(2) 0.086(4) 0.082(4) 0.029(3) 0.033(3) 0.020(2)
C6A 0.046(2) 0.086(4) 0.082(4) 0.029(3) 0.033(3) 0.020(2)
C7 0.0384(14) 0.0504(16) 0.0507(16) 0.0142(12) 0.0088(12) 0.0098(11)
C8 0.061(2) 0.061(2) 0.074(2) 0.0347(19) 0.0266(18) 0.0145(17)
C9 0.0417(14) 0.0424(14) 0.0498(15) 0.0072(11) 0.0117(12) -0.0109(11)
C10 0.0611(19) 0.0571(18) 0.0502(17) 0.0176(14) 0.0106(14) -0.0154(15)
C11 0.0494(17) 0.0430(15) 0.066(2) 0.0211(14) -0.0040(15) -0.0088(13)
C12 0.0462(16) 0.0461(15) 0.0639(19) 0.0192(14) 0.0085(14) 0.0048(12)

_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
Sm O 2.4984(18) . ?
Sm O 2.4984(18) 2_556 ?
Sm C1 2.765(3) 2_556 ?
Sm C1 2.765(3) . ?
Sm C3 2.783(2) . ?
Sm C3 2.783(2) 2_556 ?
Sm Al 3.3240(8) 2_556 ?
Sm Al 3.3240(8) . ?
Al C7 1.991(3) . ?
Al C5 2.002(3) . ?
Al C1 2.059(3) . ?
Al C3 2.067(2) . ?
O C12 1.444(3) . ?
O C9 1.455(3) . ?
C1 C2 1.536(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.537(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6A 1.478(9) . ?
C5 C6 1.546(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C7 C8 1.515(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.497(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.508(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.515(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?

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
O Sm O 88.61(9) . 2_556 ?
O Sm C1 85.32(7) . 2_556 ?
O Sm C1 91.00(7) 2_556 2_556 ?
O Sm C1 91.00(7) . . ?
O Sm C1 85.32(7) 2_556 . ?
C1 Sm C1 174.85(11) 2_556 . ?
O Sm C3 90.56(7) . . ?
O Sm C3 161.72(7) 2_556 . ?
C1 Sm C3 107.13(8) 2_556 . ?
C1 Sm C3 76.44(7) . . ?
O Sm C3 161.72(7) . 2_556 ?
O Sm C3 90.56(7) 2_556 2_556 ?
C1 Sm C3 76.44(7) 2_556 2_556 ?
C1 Sm C3 107.13(8) . 2_556 ?
C3 Sm C3 95.83(10) . 2_556 ?
O Sm Al 123.47(5) . 2_556 ?
O Sm Al 91.69(5) 2_556 2_556 ?
C1 Sm Al 38.16(5) 2_556 2_556 ?
C1 Sm Al 145.36(6) . 2_556 ?
C3 Sm Al 103.93(5) . 2_556 ?
C3 Sm Al 38.29(5) 2_556 2_556 ?
O Sm Al 91.69(5) . . ?
O Sm Al 123.47(5) 2_556 . ?
C1 Sm Al 145.36(6) 2_556 . ?
C1 Sm Al 38.16(5) . . ?
C3 Sm Al 38.29(5) . . ?
C3 Sm Al 103.93(5) 2_556 . ?
Al Sm Al 132.10(3) 2_556 . ?
C7 Al C5 113.01(14) . . ?
C7 Al C1 107.42(13) . . ?
C5 Al C1 108.51(14) . . ?
C7 Al C3 106.28(13) . . ?
C5 Al C3 109.11(12) . . ?
C1 Al C3 112.57(10) . . ?
C7 Al Sm 120.16(10) . . ?
C5 Al Sm 126.83(11) . . ?
C1 Al Sm 56.06(7) . . ?
C3 Al Sm 56.53(7) . . ?
C12 O C9 109.2(2) . . ?
C12 O Sm 124.74(17) . . ?
C9 O Sm 126.03(16) . . ?
C2 C1 Al 107.9(2) . . ?
C2 C1 Sm 166.1(2) . . ?
Al C1 Sm 85.79(8) . . ?
C2 C1 H1A 110.1 . . ?
Al C1 H1A 110.1 . . ?
Sm C1 H1A 65.8 . . ?
C2 C1 H1B 110.1 . . ?
Al C1 H1B 110.1 . . ?
Sm C1 H1B 61.3 . . ?
H1A C1 H1B 108.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 Al 105.55(19) . . ?
C4 C3 Sm 169.1(2) . . ?
Al C3 Sm 85.18(8) . . ?
C4 C3 H3A 110.6 . . ?
Al C3 H3A 110.6 . . ?
Sm C3 H3A 62.4 . . ?
C4 C3 H3B 110.6 . . ?
Al C3 H3B 110.6 . . ?
Sm C3 H3B 66.3 . . ?
H3A C3 H3B 108.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6A C5 Al 115.8(6) . . ?
C6 C5 Al 114.3(3) . . ?
C6A C5 H5A 69.3 . . ?
C6 C5 H5A 108.7 . . ?
Al C5 H5A 108.7 . . ?
C6A C5 H5B 134.0 . . ?
C6 C5 H5B 108.7 . . ?
Al C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C6A H6A1 109.5 . . ?
C5 C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C5 C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C8 C7 Al 115.8(2) . . ?
C8 C7 H7A 108.3 . . ?
Al C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
Al C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O C9 C10 106.1(2) . . ?
O C9 H9A 110.5 . . ?
C10 C9 H9A 110.5 . . ?
O C9 H9B 110.5 . . ?
C10 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
C9 C10 C11 103.1(3) . . ?
C9 C10 H10A 111.2 . . ?
C11 C10 H10A 111.2 . . ?
C9 C10 H10B 111.2 . . ?
C11 C10 H10B 111.2 . . ?
H10A C10 H10B 109.1 . . ?
C10 C11 C12 102.3(3) . . ?
C10 C11 H11A 111.3 . . ?
C12 C11 H11A 111.3 . . ?
C10 C11 H11B 111.3 . . ?
C12 C11 H11B 111.3 . . ?
H11A C11 H11B 109.2 . . ?
O C12 C11 105.3(3) . . ?
O C12 H12A 110.7 . . ?
C11 C12 H12A 110.7 . . ?
O C12 H12B 110.7 . . ?
C11 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?

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
O Sm Al C7 -179.03(13) . . . . ?
O Sm Al C7 91.52(14) 2_556 . . . ?
C1 Sm Al C7 -94.84(16) 2_556 . . . ?
C1 Sm Al C7 91.50(16) . . . . ?
C3 Sm Al C7 -90.26(15) . . . . ?
C3 Sm Al C7 -8.62(14) 2_556 . . . ?
Al Sm Al C7 -38.65(13) 2_556 . . . ?
O Sm Al C5 0.96(14) . . . . ?
O Sm Al C5 -88.48(15) 2_556 . . . ?
C1 Sm Al C5 85.16(16) 2_556 . . . ?
C1 Sm Al C5 -88.50(16) . . . . ?
C3 Sm Al C5 89.73(16) . . . . ?
C3 Sm Al C5 171.38(14) 2_556 . . . ?
Al Sm Al C5 141.35(14) 2_556 . . . ?
O Sm Al C1 89.47(11) . . . . ?
O Sm Al C1 0.02(11) 2_556 . . . ?
C1 Sm Al C1 173.66(14) 2_556 . . . ?
C3 Sm Al C1 178.23(13) . . . . ?
C3 Sm Al C1 -100.12(11) 2_556 . . . ?
Al Sm Al C1 -130.15(10) 2_556 . . . ?
O Sm Al C3 -88.77(9) . . . . ?
O Sm Al C3 -178.21(10) 2_556 . . . ?
C1 Sm Al C3 -4.57(13) 2_556 . . . ?
C1 Sm Al C3 -178.23(13) . . . . ?
C3 Sm Al C3 81.65(13) 2_556 . . . ?
Al Sm Al C3 51.62(8) 2_556 . . . ?
O Sm O C12 -54.9(2) 2_556 . . . ?
C1 Sm O C12 36.2(2) 2_556 . . . ?
C1 Sm O C12 -140.2(2) . . . . ?
C3 Sm O C12 143.3(2) . . . . ?
C3 Sm O C12 32.6(4) 2_556 . . . ?
Al Sm O C12 36.2(2) 2_556 . . . ?
Al Sm O C12 -178.4(2) . . . . ?
O Sm O C9 128.2(2) 2_556 . . . ?
C1 Sm O C9 -140.7(2) 2_556 . . . ?
C1 Sm O C9 42.9(2) . . . . ?
C3 Sm O C9 -33.6(2) . . . . ?
C3 Sm O C9 -144.3(2) 2_556 . . . ?
Al Sm O C9 -140.74(18) 2_556 . . . ?
Al Sm O C9 4.7(2) . . . . ?
C7 Al C1 C2 62.5(3) . . . . ?
C5 Al C1 C2 -60.0(3) . . . . ?
C3 Al C1 C2 179.1(2) . . . . ?
Sm Al C1 C2 177.5(3) . . . . ?
C7 Al C1 Sm -115.06(11) . . . . ?
C5 Al C1 Sm 122.46(12) . . . . ?
C3 Al C1 Sm 1.59(12) . . . . ?
O Sm C1 C2 98.5(10) . . . . ?
O Sm C1 C2 9.9(10) 2_556 . . . ?
C3 Sm C1 C2 -171.2(10) . . . . ?
C3 Sm C1 C2 -79.2(10) 2_556 . . . ?
Al Sm C1 C2 -76.2(10) 2_556 . . . ?
Al Sm C1 C2 -170.1(11) . . . . ?
O Sm C1 Al -91.46(9) . . . . ?
O Sm C1 Al -179.98(9) 2_556 . . . ?
C3 Sm C1 Al -1.13(8) . . . . ?
C3 Sm C1 Al 90.88(9) 2_556 . . . ?
Al Sm C1 Al 93.84(11) 2_556 . . . ?
C7 Al C3 C4 -62.1(2) . . . . ?
C5 Al C3 C4 60.1(2) . . . . ?
C1 Al C3 C4 -179.41(19) . . . . ?
Sm Al C3 C4 -177.8(2) . . . . ?
C7 Al C3 Sm 115.74(11) . . . . ?
C5 Al C3 Sm -122.10(12) . . . . ?
C1 Al C3 Sm -1.59(11) . . . . ?
O Sm C3 C4 -99.1(11) . . . . ?
O Sm C3 C4 173.7(10) 2_556 . . . ?
C1 Sm C3 C4 -13.8(11) 2_556 . . . ?
C1 Sm C3 C4 170.0(11) . . . . ?
C3 Sm C3 C4 63.8(10) 2_556 . . . ?
Al Sm C3 C4 25.7(11) 2_556 . . . ?
Al Sm C3 C4 168.9(11) . . . . ?
O Sm C3 Al 92.01(8) . . . . ?
O Sm C3 Al 4.8(3) 2_556 . . . ?
C1 Sm C3 Al 177.28(8) 2_556 . . . ?
C1 Sm C3 Al 1.12(8) . . . . ?
C3 Sm C3 Al -105.14(9) 2_556 . . . ?
Al Sm C3 Al -143.19(6) 2_556 . . . ?
C7 Al C5 C6A 11.9(10) . . . . ?
C1 Al C5 C6A 131.0(10) . . . . ?
C3 Al C5 C6A -106.1(10) . . . . ?
Sm Al C5 C6A -168.1(9) . . . . ?
C7 Al C5 C6 -34.2(4) . . . . ?
C1 Al C5 C6 84.8(4) . . . . ?
C3 Al C5 C6 -152.2(4) . . . . ?
Sm Al C5 C6 145.8(3) . . . . ?
C5 Al C7 C8 -175.9(3) . . . . ?
C1 Al C7 C8 64.4(3) . . . . ?
C3 Al C7 C8 -56.3(3) . . . . ?
Sm Al C7 C8 4.1(3) . . . . ?
C12 O C9 C10 -8.5(3) . . . . ?
Sm O C9 C10 168.85(19) . . . . ?
O C9 C10 C11 28.7(3) . . . . ?
C9 C10 C11 C12 -37.1(3) . . . . ?
C9 O C12 C11 -15.3(3) . . . . ?
Sm O C12 C11 167.4(2) . . . . ?
C10 C11 C12 O 32.5(3) . . . . ?
# DATA for complex MSG35
data_mgs35
_database_code_depnum_ccdc_archive 'CCDC 282720'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;
tetrahydrfurano-Ytterbium(II)-bis(tetraethylaluminate)
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H56 Al2 O2 Yb'
_chemical_formula_sum            'C24 H56 Al2 O2 Yb'
_chemical_formula_weight         603.69

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'
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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_HALL  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.8252(5)
_cell_length_b                   14.5838(5)
_cell_length_c                   14.3734(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.3110(10)
_cell_angle_gamma                90.00
_cell_volume                     3075.00(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    24331
_cell_measurement_theta_min      2.314
_cell_measurement_theta_max      30.523

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_absorpt_coefficient_mu    3.113
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.19095
_exptl_absorpt_correction_T_max  0.50859
_exptl_absorpt_process_details   
;
Bruker AXS (2003). SHELXTL. Version 6.14.
Bruker AXS Inc., Madison, Wisconsin, USA.
;

_exptl_special_details           
;
Crystal specimen is colourless when fresh. As the X-ray experiment
progressed the colour changed into pale yellow.
;

_diffrn_ambient_temperature      153(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'
_diffrn_detector_area_resol_mean '48 \um'
_diffrn_standards_number         507
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  '32 h'
_diffrn_standards_decay_%        0
_diffrn_reflns_number            25761
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         30.52
_reflns_number_total             4695
_reflns_number_gt                4502
_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    
;
Bruker AXS (2003). SHELXTL. Version 6.14. Bruker AXS Inc., Madison,
Wisconsin, USA.
;
_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. 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.
;

_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^)+(0.0246P)^2^+1.8522P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4695
_refine_ls_number_parameters     135
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0160
_refine_ls_wR_factor_ref         0.0444
_refine_ls_wR_factor_gt          0.0438
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.52
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.086

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
Yb Yb 0.0000 0.109647(6) 0.7500 0.02498(3) Uani 1 2 d S . .
Al Al 0.19230(3) 0.01576(3) 0.72965(3) 0.02899(9) Uani 1 1 d . . .
O O 0.02041(8) 0.22847(8) 0.64007(8) 0.0352(2) Uani 1 1 d . . .
C1 C 0.17378(12) 0.11558(12) 0.82636(12) 0.0338(3) Uani 1 1 d . . .
H1A H 0.1517 0.1728 0.7937 0.041 Uiso 1 1 calc R . .
H1B H 0.1279 0.0953 0.8657 0.041 Uiso 1 1 calc R . .
C2 C 0.26617(14) 0.13253(19) 0.88834(17) 0.0553(5) Uani 1 1 d . . .
H2A H 0.2881 0.0752 0.9192 0.083 Uiso 1 1 calc R . .
H2B H 0.2586 0.1787 0.9361 0.083 Uiso 1 1 calc R . .
H2C H 0.3105 0.1544 0.8491 0.083 Uiso 1 1 calc R . .
C3 C 0.07117(11) -0.01505(11) 0.64524(10) 0.0302(3) Uani 1 1 d . . .
H3A H 0.0246 -0.0352 0.6837 0.036 Uiso 1 1 calc R . .
H3B H 0.0477 0.0391 0.6078 0.036 Uiso 1 1 calc R . .
C4 C 0.09459(16) -0.09298(15) 0.58074(15) 0.0470(4) Uani 1 1 d . . .
H4A H 0.1178 -0.1458 0.6191 0.071 Uiso 1 1 calc R . .
H4B H 0.1412 -0.0719 0.5438 0.071 Uiso 1 1 calc R . .
H4C H 0.0397 -0.1109 0.5383 0.071 Uiso 1 1 calc R . .
C5 C 0.28218(13) 0.06027(17) 0.64848(14) 0.0487(5) Uani 1 1 d . . .
H5A H 0.2685 0.0300 0.5864 0.058 Uiso 1 1 calc R . .
H5B H 0.2728 0.1269 0.6383 0.058 Uiso 1 1 calc R . .
C6 C 0.38083(19) 0.0442(3) 0.6857(3) 0.1038(15) Uani 1 1 d . . .
H6A H 0.4189 0.0683 0.6410 0.156 Uiso 1 1 calc R . .
H6B H 0.3918 -0.0217 0.6943 0.156 Uiso 1 1 calc R . .
H6C H 0.3962 0.0756 0.7462 0.156 Uiso 1 1 calc R . .
C7 C 0.23445(13) -0.09774(13) 0.79997(15) 0.0408(4) Uani 1 1 d . . .
H7A H 0.2481 -0.1444 0.7540 0.049 Uiso 1 1 calc R . .
H7B H 0.2923 -0.0837 0.8411 0.049 Uiso 1 1 calc R . .
C8 C 0.16904(17) -0.14009(19) 0.8605(2) 0.0601(6) Uani 1 1 d . . .
H8A H 0.1495 -0.0931 0.9021 0.090 Uiso 1 1 calc R . .
H8B H 0.1998 -0.1899 0.8983 0.090 Uiso 1 1 calc R . .
H8C H 0.1156 -0.1645 0.8199 0.090 Uiso 1 1 calc R . .
C9 C 0.09730(12) 0.23679(13) 0.58742(13) 0.0380(3) Uani 1 1 d . . .
H9A H 0.1087 0.1778 0.5571 0.046 Uiso 1 1 calc R . .
H9B H 0.1532 0.2549 0.6297 0.046 Uiso 1 1 calc R . .
C10 C 0.07062(15) 0.30977(15) 0.51436(14) 0.0485(4) Uani 1 1 d . . .
H10A H 0.0394 0.2828 0.4552 0.058 Uiso 1 1 calc R . .
H10B H 0.1246 0.3446 0.5009 0.058 Uiso 1 1 calc R . .
C11 C 0.00643(16) 0.37034(15) 0.56031(17) 0.0491(5) Uani 1 1 d . . .
H11A H 0.0405 0.4142 0.6048 0.059 Uiso 1 1 calc R . .
H11B H -0.0354 0.4047 0.5128 0.059 Uiso 1 1 calc R . .
C12 C -0.04468(14) 0.30089(15) 0.61114(17) 0.0501(5) Uani 1 1 d . . .
H12A H -0.0664 0.3291 0.6665 0.060 Uiso 1 1 calc R . .
H12B H -0.0979 0.2765 0.5688 0.060 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
Yb 0.02161(5) 0.02880(5) 0.02412(5) 0.000 0.00188(3) 0.000
Al 0.0258(2) 0.0347(2) 0.02663(19) 0.00186(16) 0.00407(16) 0.00095(17)
O 0.0325(5) 0.0356(6) 0.0380(6) 0.0084(4) 0.0066(4) -0.0014(4)
C1 0.0250(7) 0.0464(9) 0.0287(7) -0.0051(6) -0.0001(5) -0.0018(6)
C2 0.0305(9) 0.0818(15) 0.0503(11) -0.0240(11) -0.0055(8) -0.0043(9)
C3 0.0323(7) 0.0319(7) 0.0260(6) -0.0020(5) 0.0031(5) -0.0009(5)
C4 0.0509(11) 0.0507(10) 0.0381(9) -0.0165(8) 0.0018(8) 0.0051(8)
C5 0.0385(9) 0.0661(13) 0.0434(9) 0.0092(9) 0.0125(7) -0.0082(9)
C6 0.0545(15) 0.136(3) 0.134(3) 0.079(3) 0.0585(18) 0.0443(18)
C7 0.0338(8) 0.0462(10) 0.0431(9) 0.0102(7) 0.0074(7) 0.0094(7)
C8 0.0521(12) 0.0598(13) 0.0727(15) 0.0334(12) 0.0243(11) 0.0178(10)
C9 0.0352(8) 0.0376(8) 0.0425(8) 0.0036(6) 0.0098(7) -0.0087(6)
C10 0.0553(11) 0.0498(11) 0.0409(9) 0.0113(8) 0.0084(8) -0.0135(9)
C11 0.0474(11) 0.0402(9) 0.0582(12) 0.0164(9) 0.0026(9) -0.0047(8)
C12 0.0420(9) 0.0446(10) 0.0646(12) 0.0219(9) 0.0109(9) 0.0049(8)

_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
Yb O 2.3936(11) . ?
Yb O 2.3936(11) 2_556 ?
Yb C1 2.6519(17) . ?
Yb C1 2.6519(17) 2_556 ?
Yb C3 2.6733(15) 2_556 ?
Yb C3 2.6734(15) . ?
Yb Al 3.2139(5) . ?
Yb Al 3.2139(5) 2_556 ?
Al C7 1.9923(18) . ?
Al C5 2.0020(19) . ?
Al C1 2.0585(17) . ?
Al C3 2.0661(16) . ?
O C12 1.450(2) . ?
O C9 1.462(2) . ?
C1 C2 1.542(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.538(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.501(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.524(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.507(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.518(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.514(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?

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
O Yb O 87.23(6) . 2_556 ?
O Yb C1 92.39(5) . . ?
O Yb C1 84.90(5) 2_556 . ?
O Yb C1 84.90(5) . 2_556 ?
O Yb C1 92.39(5) 2_556 2_556 ?
C1 Yb C1 176.26(7) . 2_556 ?
O Yb C3 164.18(4) . 2_556 ?
O Yb C3 91.31(5) 2_556 2_556 ?
C1 Yb C3 103.18(5) . 2_556 ?
C1 Yb C3 79.42(5) 2_556 2_556 ?
O Yb C3 91.31(5) . . ?
O Yb C3 164.18(4) 2_556 . ?
C1 Yb C3 79.42(5) . . ?
C1 Yb C3 103.18(5) 2_556 . ?
C3 Yb C3 94.27(7) 2_556 . ?
O Yb Al 92.86(3) . . ?
O Yb Al 124.54(3) 2_556 . ?
C1 Yb Al 39.65(4) . . ?
C1 Yb Al 142.92(4) 2_556 . ?
C3 Yb Al 100.89(3) 2_556 . ?
C3 Yb Al 39.77(3) . . ?
O Yb Al 124.54(3) . 2_556 ?
O Yb Al 92.86(3) 2_556 2_556 ?
C1 Yb Al 142.92(4) . 2_556 ?
C1 Yb Al 39.65(4) 2_556 2_556 ?
C3 Yb Al 39.77(3) 2_556 2_556 ?
C3 Yb Al 100.89(3) . 2_556 ?
Al Yb Al 129.565(18) . 2_556 ?
C7 Al C5 112.25(9) . . ?
C7 Al C1 107.92(8) . . ?
C5 Al C1 109.22(9) . . ?
C7 Al C3 107.43(8) . . ?
C5 Al C3 108.88(8) . . ?
C1 Al C3 111.16(7) . . ?
C7 Al Yb 121.68(6) . . ?
C5 Al Yb 126.07(7) . . ?
C1 Al Yb 55.29(5) . . ?
C3 Al Yb 55.87(4) . . ?
C12 O C9 109.12(13) . . ?
C12 O Yb 125.04(10) . . ?
C9 O Yb 125.76(10) . . ?
C2 C1 Al 108.03(13) . . ?
C2 C1 Yb 166.65(13) . . ?
Al C1 Yb 85.06(6) . . ?
C2 C1 H1A 110.1 . . ?
Al C1 H1A 110.1 . . ?
Yb C1 H1A 66.2 . . ?
C2 C1 H1B 110.1 . . ?
Al C1 H1B 110.1 . . ?
Yb C1 H1B 61.4 . . ?
H1A C1 H1B 108.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 Al 105.18(12) . . ?
C4 C3 Yb 169.80(13) . . ?
Al C3 Yb 84.35(5) . . ?
C4 C3 H3A 110.7 . . ?
Al C3 H3A 110.7 . . ?
Yb C3 H3A 61.6 . . ?
C4 C3 H3B 110.7 . . ?
Al C3 H3B 110.7 . . ?
Yb C3 H3B 68.1 . . ?
H3A C3 H3B 108.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Al 115.96(16) . . ?
C6 C5 H5A 108.3 . . ?
Al C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
Al C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 Al 116.58(13) . . ?
C8 C7 H7A 108.1 . . ?
Al C7 H7A 108.1 . . ?
C8 C7 H7B 108.1 . . ?
Al C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O C9 C10 105.88(15) . . ?
O C9 H9A 110.6 . . ?
C10 C9 H9A 110.6 . . ?
O C9 H9B 110.6 . . ?
C10 C9 H9B 110.6 . . ?
H9A C9 H9B 108.7 . . ?
C9 C10 C11 103.04(16) . . ?
C9 C10 H10A 111.2 . . ?
C11 C10 H10A 111.2 . . ?
C9 C10 H10B 111.2 . . ?
C11 C10 H10B 111.2 . . ?
H10A C10 H10B 109.1 . . ?
C12 C11 C10 102.10(17) . . ?
C12 C11 H11A 111.3 . . ?
C10 C11 H11A 111.3 . . ?
C12 C11 H11B 111.3 . . ?
C10 C11 H11B 111.3 . . ?
H11A C11 H11B 109.2 . . ?
O C12 C11 105.47(16) . . ?
O C12 H12A 110.6 . . ?
C11 C12 H12A 110.6 . . ?
O C12 H12B 110.6 . . ?
C11 C12 H12B 110.6 . . ?
H12A C12 H12B 108.8 . . ?

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
O Yb Al C7 -179.00(8) . . . . ?
O Yb Al C7 92.39(9) 2_556 . . . ?
C1 Yb Al C7 90.71(10) . . . . ?
C1 Yb Al C7 -93.68(10) 2_556 . . . ?
C3 Yb Al C7 -6.86(9) 2_556 . . . ?
C3 Yb Al C7 -90.40(9) . . . . ?
Al Yb Al C7 -37.96(8) 2_556 . . . ?
O Yb Al C5 0.81(9) . . . . ?
O Yb Al C5 -87.80(9) 2_556 . . . ?
C1 Yb Al C5 -89.47(11) . . . . ?
C1 Yb Al C5 86.14(10) 2_556 . . . ?
C3 Yb Al C5 172.96(9) 2_556 . . . ?
C3 Yb Al C5 89.42(10) . . . . ?
Al Yb Al C5 141.86(9) 2_556 . . . ?
O Yb Al C1 90.29(7) . . . . ?
O Yb Al C1 1.68(7) 2_556 . . . ?
C1 Yb Al C1 175.61(9) 2_556 . . . ?
C3 Yb Al C1 -97.57(7) 2_556 . . . ?
C3 Yb Al C1 178.89(8) . . . . ?
Al Yb Al C1 -128.67(6) 2_556 . . . ?
O Yb Al C3 -88.60(6) . . . . ?
O Yb Al C3 -177.21(6) 2_556 . . . ?
C1 Yb Al C3 -178.89(8) . . . . ?
C1 Yb Al C3 -3.28(8) 2_556 . . . ?
C3 Yb Al C3 83.54(8) 2_556 . . . ?
Al Yb Al C3 52.44(5) 2_556 . . . ?
O Yb O C12 -56.39(15) 2_556 . . . ?
C1 Yb O C12 -141.16(15) . . . . ?
C1 Yb O C12 36.25(16) 2_556 . . . ?
C3 Yb O C12 28.6(3) 2_556 . . . ?
C3 Yb O C12 139.37(15) . . . . ?
Al Yb O C12 179.14(15) . . . . ?
Al Yb O C12 35.18(16) 2_556 . . . ?
O Yb O C9 127.40(14) 2_556 . . . ?
C1 Yb O C9 42.63(13) . . . . ?
C1 Yb O C9 -139.96(13) 2_556 . . . ?
C3 Yb O C9 -147.57(16) 2_556 . . . ?
C3 Yb O C9 -36.84(13) . . . . ?
Al Yb O C9 2.93(12) . . . . ?
Al Yb O C9 -141.03(11) 2_556 . . . ?
C7 Al C1 C2 60.72(16) . . . . ?
C5 Al C1 C2 -61.56(16) . . . . ?
C3 Al C1 C2 178.28(14) . . . . ?
Yb Al C1 C2 177.30(17) . . . . ?
C7 Al C1 Yb -116.58(7) . . . . ?
C5 Al C1 Yb 121.14(7) . . . . ?
C3 Al C1 Yb 0.98(7) . . . . ?
O Yb C1 C2 99.6(7) . . . . ?
O Yb C1 C2 12.6(7) 2_556 . . . ?
C3 Yb C1 C2 -77.6(7) 2_556 . . . ?
C3 Yb C1 C2 -169.5(7) . . . . ?
Al Yb C1 C2 -168.8(7) . . . . ?
Al Yb C1 C2 -75.4(7) 2_556 . . . ?
O Yb C1 Al -91.61(6) . . . . ?
O Yb C1 Al -178.61(6) 2_556 . . . ?
C3 Yb C1 Al 91.23(6) 2_556 . . . ?
C3 Yb C1 Al -0.72(5) . . . . ?
Al Yb C1 Al 93.39(7) 2_556 . . . ?
C7 Al C3 C4 -59.44(14) . . . . ?
C5 Al C3 C4 62.35(15) . . . . ?
C1 Al C3 C4 -177.29(12) . . . . ?
Yb Al C3 C4 -176.31(14) . . . . ?
C7 Al C3 Yb 116.88(7) . . . . ?
C5 Al C3 Yb -121.33(8) . . . . ?
C1 Al C3 Yb -0.98(7) . . . . ?
O Yb C3 C4 -107.6(7) . . . . ?
O Yb C3 C4 167.9(7) 2_556 . . . ?
C1 Yb C3 C4 160.2(7) . . . . ?
C1 Yb C3 C4 -22.5(7) 2_556 . . . ?
C3 Yb C3 C4 57.6(7) 2_556 . . . ?
Al Yb C3 C4 159.5(7) . . . . ?
Al Yb C3 C4 18.0(7) 2_556 . . . ?
O Yb C3 Al 92.90(5) . . . . ?
O Yb C3 Al 8.45(19) 2_556 . . . ?
C1 Yb C3 Al 0.72(5) . . . . ?
C1 Yb C3 Al 177.97(5) 2_556 . . . ?
C3 Yb C3 Al -101.91(6) 2_556 . . . ?
Al Yb C3 Al -141.51(4) 2_556 . . . ?
C7 Al C5 C6 -33.5(3) . . . . ?
C1 Al C5 C6 86.2(3) . . . . ?
C3 Al C5 C6 -152.3(2) . . . . ?
Yb Al C5 C6 146.7(2) . . . . ?
C5 Al C7 C8 -177.20(19) . . . . ?
C1 Al C7 C8 62.4(2) . . . . ?
C3 Al C7 C8 -57.5(2) . . . . ?
Yb Al C7 C8 2.6(2) . . . . ?
C12 O C9 C10 -7.9(2) . . . . ?
Yb O C9 C10 168.84(11) . . . . ?
O C9 C10 C11 28.48(19) . . . . ?
C9 C10 C11 C12 -37.4(2) . . . . ?
C9 O C12 C11 -16.1(2) . . . . ?
Yb O C12 C11 167.11(13) . . . . ?
C10 C11 C12 O 33.3(2) . . . . ?
#
# END of CIF for data MSG35
#
# END of supplementary file