# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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data_a-sm-1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H45 Al Mo6 N2 O43 Sm'
_chemical_formula_weight         1562.39

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'
Mo Mo -1.6832 0.6857 '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   C2/c

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                   33.101(13)
_cell_length_b                   10.690(4)
_cell_length_c                   11.876(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.485(8)
_cell_angle_gamma                90.00
_cell_volume                     4029(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.44
_cell_measurement_theta_max      26.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3016
_exptl_absorpt_coefficient_mu    3.389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_T_max  0.513
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9982
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         25.16
_reflns_number_total             3547
_reflns_number_gt                2960
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        RAPID-AUTO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure (Rigaku/MSC, 2002)'
_computing_publication_material  CrystalStructure

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0866P)²+277.2946P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3547
_refine_ls_number_parameters     261
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0768
_refine_ls_wR_factor_ref         0.2139
_refine_ls_wR_factor_gt          0.2058
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.000
_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
O4W O 0.4230(5) 0.4248(13) 0.4362(12) 0.045(3) Uani 1 1 d . . .
H4WA H 0.4137 0.3818 0.3741 0.054 Uiso 1 1 d R . .
H4WB H 0.4175 0.5012 0.4185 0.054 Uiso 1 1 d R . .
O5W O 0.3928(4) 0.3323(16) 0.8062(12) 0.053(4) Uani 1 1 d . . .
H5WA H 0.4128 0.2782 0.8351 0.063 Uiso 1 1 d R . .
H5WB H 0.3775 0.3329 0.8541 0.063 Uiso 1 1 d R . .
Al1 Al 0.2500 0.7500 0.5000 0.0124(12) Uani 1 2 d S . .
C1 C 0.4319(5) 0.1091(13) 0.5418(14) 0.022(3) Uani 1 1 d . . .
C2 C 0.3942(6) 0.1109(19) 0.4351(16) 0.035(4) Uani 1 1 d . . .
H2A H 0.4038 0.1154 0.3652 0.042 Uiso 1 1 calc R . .
H2B H 0.3787 0.0335 0.4317 0.042 Uiso 1 1 calc R . .
Mo2 Mo 0.29931(4) 0.99707(11) 0.64324(11) 0.0154(3) Uani 1 1 d . . .
Mo3 Mo 0.35387(4) 0.75299(12) 0.59397(11) 0.0164(3) Uani 1 1 d . . .
Mo4 Mo 0.19500(4) 0.99329(11) 0.54796(12) 0.0160(3) Uani 1 1 d . . .
N1 N 0.3665(4) 0.2154(13) 0.4357(12) 0.025(3) Uani 1 1 d . . .
H1A H 0.3513 0.1995 0.4852 0.037 Uiso 1 1 calc R . .
H1B H 0.3493 0.2267 0.3638 0.037 Uiso 1 1 calc R . .
H1C H 0.3817 0.2842 0.4586 0.037 Uiso 1 1 calc R . .
O1 O 0.2935(3) 0.6434(9) 0.5875(8) 0.013(2) Uani 1 1 d . . .
H1D H 0.2911 0.6133 0.6515 0.015 Uiso 1 1 d R . .
O2 O 0.2948(3) 0.8572(9) 0.4917(9) 0.016(2) Uani 1 1 d . . .
H2C H 0.2943 0.8868 0.4249 0.019 Uiso 1 1 d R . .
O3 O 0.2958(4) 1.0518(11) 0.7735(10) 0.031(3) Uani 1 1 d . . .
O4 O 0.3334(3) 1.0930(10) 0.6014(11) 0.027(3) Uani 1 1 d . . .
O5 O 0.3345(3) 0.8552(11) 0.7022(9) 0.023(2) Uani 1 1 d . . .
O6 O 0.3887(4) 0.8514(11) 0.5586(11) 0.032(3) Uani 1 1 d . . .
O7 O 0.3407(3) 0.6495(10) 0.4548(9) 0.020(2) Uani 1 1 d . . .
O8 O 0.3843(4) 0.6546(12) 0.6970(10) 0.032(3) Uani 1 1 d . . .
O9 O 0.2472(3) 0.8520(9) 0.6283(8) 0.015(2) Uani 1 1 d . . .
H9A H 0.2463 0.8152 0.6909 0.017 Uiso 1 1 d R . .
O10 O 0.1631(3) 1.0849(10) 0.4424(10) 0.025(2) Uani 1 1 d . . .
O11 O 0.2479(3) 1.0644(9) 0.5376(9) 0.017(2) Uani 1 1 d . . .
O12 O 0.4609(3) 0.0291(10) 0.5459(10) 0.025(2) Uani 1 1 d . . .
O13 O 0.4331(4) 0.1819(12) 0.6245(10) 0.033(3) Uani 1 1 d . . .
O14 O 0.4607(4) 0.1633(10) 0.8902(10) 0.026(3) Uani 1 1 d . . .
H14A H 0.4753 0.2133 0.9415 0.031 Uiso 1 1 d R . .
H14B H 0.4576 0.0959 0.9249 0.031 Uiso 1 1 d R . .
O15 O 0.5424(4) -0.0796(10) 0.7376(10) 0.028(3) Uani 1 1 d . . .
H15A H 0.5330 -0.1443 0.6970 0.034 Uiso 1 1 d R . .
H15B H 0.5624 -0.1015 0.7967 0.034 Uiso 1 1 d R . .
O16 O 0.1935(4) 1.0542(11) 0.6787(10) 0.030(3) Uani 1 1 d . . .
Sm1 Sm 0.5000 0.10443(10) 0.7500 0.0145(3) Uani 1 2 d S . .
O1W O 0.2612(4) 0.8006(11) 0.8501(10) 0.038(3) Uani 1 1 d . . .
H1WA H 0.2592 0.7266 0.8741 0.046 Uiso 1 1 d R . .
H1WB H 0.2576 0.8512 0.9015 0.046 Uiso 1 1 d R . .
O2W O 0.4524(4) 0.5362(12) 0.6481(13) 0.042(3) Uani 1 1 d . . .
H2WA H 0.4306 0.5444 0.6717 0.051 Uiso 1 1 d R . .
H2WB H 0.4443 0.5112 0.5773 0.051 Uiso 1 1 d R . .
O3W O 0.4898(4) 0.7131(13) 0.9000(12) 0.042(3) Uani 1 1 d . . .
H3WA H 0.5072 0.6616 0.8855 0.050 Uiso 1 1 d R . .
H3WB H 0.4692 0.6721 0.9108 0.050 Uiso 1 1 d R . .
O17 O 0.5000 0.3287(16) 0.7500 0.039(4) Uani 1 2 d SU . .
H17A H 0.4806 0.3756 0.7089 0.046 Uiso 0.50 1 d PR . .


_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
O4W H4WA 0.8500 . ?
O4W H4WB 0.8500 . ?
O5W H5WA 0.8729 . ?
O5W H5WB 0.8612 . ?
Al1 O9 1.897(9) . ?
Al1 O9 1.897(9) 7_566 ?
Al1 O2 1.897(9) 7_566 ?
Al1 O2 1.897(9) . ?
Al1 O1 1.899(9) 7_566 ?
Al1 O1 1.899(9) . ?
C1 O13 1.245(19) . ?
C1 O12 1.277(19) . ?
C1 C2 1.50(2) . ?
C2 N1 1.45(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
Mo2 O3 1.688(12) . ?
Mo2 O4 1.699(11) . ?
Mo2 O5 1.919(11) . ?
Mo2 O11 1.945(10) . ?
Mo2 O9 2.289(9) . ?
Mo2 O2 2.312(10) . ?
Mo3 O6 1.700(11) . ?
Mo3 O8 1.708(11) . ?
Mo3 O5 1.931(11) . ?
Mo3 O7 1.933(11) . ?
Mo3 O2 2.279(10) . ?
Mo3 O1 2.298(9) . ?
Mo4 O16 1.698(12) . ?
Mo4 O10 1.701(11) . ?
Mo4 O7 1.924(11) 7_566 ?
Mo4 O11 1.943(10) . ?
Mo4 O1 2.283(10) 7_566 ?
Mo4 O9 2.289(10) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
O1 Mo4 2.283(10) 7_566 ?
O1 H1D 0.8499 . ?
O2 H2C 0.8500 . ?
O7 Mo4 1.924(11) 7_566 ?
O9 H9A 0.8498 . ?
O12 Sm1 2.533(11) . ?
O13 Sm1 2.437(11) . ?
O14 Sm1 2.467(11) . ?
O14 H14A 0.8500 . ?
O14 H14B 0.8501 . ?
O15 Sm1 2.444(11) . ?
O15 H15A 0.8501 . ?
O15 H15B 0.8500 . ?
Sm1 O17 2.398(17) . ?
Sm1 O13 2.437(11) 2_656 ?
Sm1 O15 2.444(11) 2_656 ?
Sm1 O14 2.467(11) 2_656 ?
Sm1 O12 2.533(11) 2_656 ?
Sm1 C1 2.835(17) 2_656 ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8498 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8499 . ?
O17 H17A 0.8499 . ?

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
H4WA O4W H4WB 107.8 . . ?
H5WA O5W H5WB 105.5 . . ?
O9 Al1 O9 180.000(1) . 7_566 ?
O9 Al1 O2 95.1(4) . 7_566 ?
O9 Al1 O2 84.9(4) 7_566 7_566 ?
O9 Al1 O2 84.9(4) . . ?
O9 Al1 O2 95.1(4) 7_566 . ?
O2 Al1 O2 180.0(4) 7_566 . ?
O9 Al1 O1 83.8(4) . 7_566 ?
O9 Al1 O1 96.2(4) 7_566 7_566 ?
O2 Al1 O1 84.7(4) 7_566 7_566 ?
O2 Al1 O1 95.3(4) . 7_566 ?
O9 Al1 O1 96.2(4) . . ?
O9 Al1 O1 83.8(4) 7_566 . ?
O2 Al1 O1 95.3(4) 7_566 . ?
O2 Al1 O1 84.7(4) . . ?
O1 Al1 O1 180.000(2) 7_566 . ?
O13 C1 O12 122.2(15) . . ?
O13 C1 C2 119.4(15) . . ?
O12 C1 C2 118.4(14) . . ?
N1 C2 C1 112.4(15) . . ?
N1 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
O3 Mo2 O4 106.4(6) . . ?
O3 Mo2 O5 97.6(5) . . ?
O4 Mo2 O5 101.5(5) . . ?
O3 Mo2 O11 100.8(5) . . ?
O4 Mo2 O11 96.9(5) . . ?
O5 Mo2 O11 149.1(4) . . ?
O3 Mo2 O9 93.4(5) . . ?
O4 Mo2 O9 159.1(5) . . ?
O5 Mo2 O9 81.9(4) . . ?
O11 Mo2 O9 72.4(4) . . ?
O3 Mo2 O2 158.6(5) . . ?
O4 Mo2 O2 93.7(5) . . ?
O5 Mo2 O2 70.8(4) . . ?
O11 Mo2 O2 83.4(4) . . ?
O9 Mo2 O2 67.7(3) . . ?
O6 Mo3 O8 104.8(6) . . ?
O6 Mo3 O5 101.1(5) . . ?
O8 Mo3 O5 96.4(5) . . ?
O6 Mo3 O7 98.5(5) . . ?
O8 Mo3 O7 101.8(5) . . ?
O5 Mo3 O7 148.9(4) . . ?
O6 Mo3 O2 96.1(5) . . ?
O8 Mo3 O2 157.6(5) . . ?
O5 Mo3 O2 71.4(4) . . ?
O7 Mo3 O2 82.7(4) . . ?
O6 Mo3 O1 162.1(5) . . ?
O8 Mo3 O1 92.3(5) . . ?
O5 Mo3 O1 82.0(4) . . ?
O7 Mo3 O1 72.3(4) . . ?
O2 Mo3 O1 68.0(3) . . ?
O16 Mo4 O10 106.3(5) . . ?
O16 Mo4 O7 98.2(5) . 7_566 ?
O10 Mo4 O7 101.2(5) . 7_566 ?
O16 Mo4 O11 99.7(5) . . ?
O10 Mo4 O11 96.3(5) . . ?
O7 Mo4 O11 150.3(4) 7_566 . ?
O16 Mo4 O1 160.7(5) . 7_566 ?
O10 Mo4 O1 92.4(4) . 7_566 ?
O7 Mo4 O1 72.8(4) 7_566 7_566 ?
O11 Mo4 O1 82.7(4) . 7_566 ?
O16 Mo4 O9 95.0(5) . . ?
O10 Mo4 O9 157.5(4) . . ?
O7 Mo4 O9 82.6(4) 7_566 . ?
O11 Mo4 O9 72.4(4) . . ?
O1 Mo4 O9 67.3(3) 7_566 . ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
Al1 O1 Mo4 104.5(4) . 7_566 ?
Al1 O1 Mo3 103.3(4) . . ?
Mo4 O1 Mo3 91.9(3) 7_566 . ?
Al1 O1 H1D 117.8 . . ?
Mo4 O1 H1D 117.7 7_566 . ?
Mo3 O1 H1D 117.8 . . ?
Al1 O2 Mo3 104.0(4) . . ?
Al1 O2 Mo2 103.3(4) . . ?
Mo3 O2 Mo2 92.6(4) . . ?
Al1 O2 H2C 117.7 . . ?
Mo3 O2 H2C 117.7 . . ?
Mo2 O2 H2C 117.7 . . ?
Mo2 O5 Mo3 119.1(5) . . ?
Mo4 O7 Mo3 117.2(5) 7_566 . ?
Al1 O9 Mo4 104.4(4) . . ?
Al1 O9 Mo2 104.1(4) . . ?
Mo4 O9 Mo2 92.8(4) . . ?
Al1 O9 H9A 117.3 . . ?
Mo4 O9 H9A 117.4 . . ?
Mo2 O9 H9A 117.4 . . ?
Mo4 O11 Mo2 117.0(5) . . ?
C1 O12 Sm1 89.9(9) . . ?
C1 O13 Sm1 95.2(10) . . ?
Sm1 O14 H14A 110.0 . . ?
Sm1 O14 H14B 105.7 . . ?
H14A O14 H14B 107.9 . . ?
Sm1 O15 H15A 124.5 . . ?
Sm1 O15 H15B 119.9 . . ?
H15A O15 H15B 108.5 . . ?
O17 Sm1 O13 70.1(3) . . ?
O17 Sm1 O13 70.1(3) . 2_656 ?
O13 Sm1 O13 140.3(6) . 2_656 ?
O17 Sm1 O15 143.6(3) . 2_656 ?
O13 Sm1 O15 82.7(4) . 2_656 ?
O13 Sm1 O15 132.4(4) 2_656 2_656 ?
O17 Sm1 O15 143.6(3) . . ?
O13 Sm1 O15 132.4(4) . . ?
O13 Sm1 O15 82.7(4) 2_656 . ?
O15 Sm1 O15 72.8(5) 2_656 . ?
O17 Sm1 O14 75.2(2) . . ?
O13 Sm1 O14 76.4(4) . . ?
O13 Sm1 O14 93.6(4) 2_656 . ?
O15 Sm1 O14 75.1(4) 2_656 . ?
O15 Sm1 O14 131.8(4) . . ?
O17 Sm1 O14 75.2(2) . 2_656 ?
O13 Sm1 O14 93.6(4) . 2_656 ?
O13 Sm1 O14 76.4(4) 2_656 2_656 ?
O15 Sm1 O14 131.8(4) 2_656 2_656 ?
O15 Sm1 O14 75.1(4) . 2_656 ?
O14 Sm1 O14 150.4(5) . 2_656 ?
O17 Sm1 O12 108.5(3) . . ?
O13 Sm1 O12 52.7(4) . . ?
O13 Sm1 O12 145.3(4) 2_656 . ?
O15 Sm1 O12 69.8(4) 2_656 . ?
O15 Sm1 O12 80.4(4) . . ?
O14 Sm1 O12 120.2(4) . . ?
O14 Sm1 O12 70.1(4) 2_656 . ?
O17 Sm1 O12 108.5(3) . 2_656 ?
O13 Sm1 O12 145.3(4) . 2_656 ?
O13 Sm1 O12 52.7(4) 2_656 2_656 ?
O15 Sm1 O12 80.4(4) 2_656 2_656 ?
O15 Sm1 O12 69.8(4) . 2_656 ?
O14 Sm1 O12 70.1(4) . 2_656 ?
O14 Sm1 O12 120.2(4) 2_656 2_656 ?
O12 Sm1 O12 142.9(5) . 2_656 ?
O17 Sm1 C1 89.0(3) . 2_656 ?
O13 Sm1 C1 152.5(4) . 2_656 ?
O13 Sm1 C1 25.9(4) 2_656 2_656 ?
O15 Sm1 C1 106.8(4) 2_656 2_656 ?
O15 Sm1 C1 74.8(4) . 2_656 ?
O14 Sm1 C1 81.2(4) . 2_656 ?
O14 Sm1 C1 98.2(4) 2_656 2_656 ?
O12 Sm1 C1 154.7(4) . 2_656 ?
O12 Sm1 C1 26.8(4) 2_656 2_656 ?
H1WA O1W H1WB 108.1 . . ?
H2WA O2W H2WB 107.4 . . ?
H3WA O3W H3WB 108.3 . . ?
Sm1 O17 H17A 126.1 . . ?

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
O13 C1 C2 N1 10(2) . . . . ?
O12 C1 C2 N1 -173.0(14) . . . . ?
O9 Al1 O1 Mo4 -179.3(4) . . . 7_566 ?
O9 Al1 O1 Mo4 0.7(4) 7_566 . . 7_566 ?
O2 Al1 O1 Mo4 85.0(4) 7_566 . . 7_566 ?
O2 Al1 O1 Mo4 -95.0(4) . . . 7_566 ?
O1 Al1 O1 Mo4 -83(100) 7_566 . . 7_566 ?
O9 Al1 O1 Mo3 -83.8(4) . . . . ?
O9 Al1 O1 Mo3 96.2(4) 7_566 . . . ?
O2 Al1 O1 Mo3 -179.5(4) 7_566 . . . ?
O2 Al1 O1 Mo3 0.5(4) . . . . ?
O1 Al1 O1 Mo3 12(100) 7_566 . . . ?
O6 Mo3 O1 Al1 -28.6(17) . . . . ?
O8 Mo3 O1 Al1 168.8(5) . . . . ?
O5 Mo3 O1 Al1 72.6(5) . . . . ?
O7 Mo3 O1 Al1 -89.6(5) . . . . ?
O2 Mo3 O1 Al1 -0.4(4) . . . . ?
O6 Mo3 O1 Mo4 76.8(16) . . . 7_566 ?
O8 Mo3 O1 Mo4 -85.8(5) . . . 7_566 ?
O5 Mo3 O1 Mo4 178.0(4) . . . 7_566 ?
O7 Mo3 O1 Mo4 15.8(4) . . . 7_566 ?
O2 Mo3 O1 Mo4 104.9(4) . . . 7_566 ?
O9 Al1 O2 Mo3 96.2(5) . . . . ?
O9 Al1 O2 Mo3 -83.8(5) 7_566 . . . ?
O2 Al1 O2 Mo3 -81(100) 7_566 . . . ?
O1 Al1 O2 Mo3 179.5(4) 7_566 . . . ?
O1 Al1 O2 Mo3 -0.5(4) . . . . ?
O9 Al1 O2 Mo2 0.1(4) . . . . ?
O9 Al1 O2 Mo2 -179.9(4) 7_566 . . . ?
O2 Al1 O2 Mo2 -177(100) 7_566 . . . ?
O1 Al1 O2 Mo2 83.4(4) 7_566 . . . ?
O1 Al1 O2 Mo2 -96.6(4) . . . . ?
O6 Mo3 O2 Al1 172.1(5) . . . . ?
O8 Mo3 O2 Al1 -29.0(14) . . . . ?
O5 Mo3 O2 Al1 -88.3(5) . . . . ?
O7 Mo3 O2 Al1 74.3(5) . . . . ?
O1 Mo3 O2 Al1 0.5(4) . . . . ?
O6 Mo3 O2 Mo2 -83.5(5) . . . . ?
O8 Mo3 O2 Mo2 75.4(13) . . . . ?
O5 Mo3 O2 Mo2 16.1(4) . . . . ?
O7 Mo3 O2 Mo2 178.6(4) . . . . ?
O1 Mo3 O2 Mo2 104.8(4) . . . . ?
O3 Mo2 O2 Al1 29.1(15) . . . . ?
O4 Mo2 O2 Al1 -170.3(5) . . . . ?
O5 Mo2 O2 Al1 88.8(5) . . . . ?
O11 Mo2 O2 Al1 -73.8(5) . . . . ?
O9 Mo2 O2 Al1 -0.1(4) . . . . ?
O3 Mo2 O2 Mo3 -75.9(13) . . . . ?
O4 Mo2 O2 Mo3 84.7(5) . . . . ?
O5 Mo2 O2 Mo3 -16.3(4) . . . . ?
O11 Mo2 O2 Mo3 -178.8(4) . . . . ?
O9 Mo2 O2 Mo3 -105.2(4) . . . . ?
O3 Mo2 O5 Mo3 -176.3(6) . . . . ?
O4 Mo2 O5 Mo3 -67.8(7) . . . . ?
O11 Mo2 O5 Mo3 57.6(11) . . . . ?
O9 Mo2 O5 Mo3 91.3(6) . . . . ?
O2 Mo2 O5 Mo3 22.2(5) . . . . ?
O6 Mo3 O5 Mo2 70.3(7) . . . . ?
O8 Mo3 O5 Mo2 176.8(7) . . . . ?
O7 Mo3 O5 Mo2 -57.6(11) . . . . ?
O2 Mo3 O5 Mo2 -22.4(5) . . . . ?
O1 Mo3 O5 Mo2 -91.8(6) . . . . ?
O6 Mo3 O7 Mo4 174.5(6) . . . 7_566 ?
O8 Mo3 O7 Mo4 67.4(7) . . . 7_566 ?
O5 Mo3 O7 Mo4 -57.0(11) . . . 7_566 ?
O2 Mo3 O7 Mo4 -90.4(6) . . . 7_566 ?
O1 Mo3 O7 Mo4 -21.3(5) . . . 7_566 ?
O9 Al1 O9 Mo4 107(100) 7_566 . . . ?
O2 Al1 O9 Mo4 -83.5(4) 7_566 . . . ?
O2 Al1 O9 Mo4 96.5(4) . . . . ?
O1 Al1 O9 Mo4 0.7(4) 7_566 . . . ?
O1 Al1 O9 Mo4 -179.3(4) . . . . ?
O9 Al1 O9 Mo2 11(100) 7_566 . . . ?
O2 Al1 O9 Mo2 179.9(4) 7_566 . . . ?
O2 Al1 O9 Mo2 -0.1(4) . . . . ?
O1 Al1 O9 Mo2 -96.0(4) 7_566 . . . ?
O1 Al1 O9 Mo2 84.0(4) . . . . ?
O16 Mo4 O9 Al1 171.4(5) . . . . ?
O10 Mo4 O9 Al1 -27.6(13) . . . . ?
O7 Mo4 O9 Al1 73.8(4) 7_566 . . . ?
O11 Mo4 O9 Al1 -89.9(5) . . . . ?
O1 Mo4 O9 Al1 -0.6(4) 7_566 . . . ?
O16 Mo4 O9 Mo2 -83.2(5) . . . . ?
O10 Mo4 O9 Mo2 77.8(12) . . . . ?
O7 Mo4 O9 Mo2 179.2(4) 7_566 . . . ?
O11 Mo4 O9 Mo2 15.4(4) . . . . ?
O1 Mo4 O9 Mo2 104.7(4) 7_566 . . . ?
O3 Mo2 O9 Al1 -169.6(5) . . . . ?
O4 Mo2 O9 Al1 28.6(14) . . . . ?
O5 Mo2 O9 Al1 -72.5(5) . . . . ?
O11 Mo2 O9 Al1 90.1(5) . . . . ?
O2 Mo2 O9 Al1 0.1(4) . . . . ?
O3 Mo2 O9 Mo4 84.8(5) . . . . ?
O4 Mo2 O9 Mo4 -77.0(13) . . . . ?
O5 Mo2 O9 Mo4 -178.0(4) . . . . ?
O11 Mo2 O9 Mo4 -15.4(4) . . . . ?
O2 Mo2 O9 Mo4 -105.5(4) . . . . ?
O16 Mo4 O11 Mo2 71.6(7) . . . . ?
O10 Mo4 O11 Mo2 179.4(6) . . . . ?
O7 Mo4 O11 Mo2 -54.7(11) 7_566 . . . ?
O1 Mo4 O11 Mo2 -89.0(6) 7_566 . . . ?
O9 Mo4 O11 Mo2 -20.6(5) . . . . ?
O3 Mo2 O11 Mo4 -69.6(7) . . . . ?
O4 Mo2 O11 Mo4 -177.9(6) . . . . ?
O5 Mo2 O11 Mo4 55.7(11) . . . . ?
O9 Mo2 O11 Mo4 20.6(5) . . . . ?
O2 Mo2 O11 Mo4 89.2(6) . . . . ?
O13 C1 O12 Sm1 -0.1(15) . . . . ?
C2 C1 O12 Sm1 -177.4(13) . . . . ?
O12 C1 O13 Sm1 0.1(16) . . . . ?
C2 C1 O13 Sm1 177.3(13) . . . . ?
C1 O13 Sm1 O17 134.4(10) . . . . ?
C1 O13 Sm1 O13 134.4(10) . . . 2_656 ?
C1 O13 Sm1 O15 -70.2(10) . . . 2_656 ?
C1 O13 Sm1 O15 -11.6(12) . . . . ?
C1 O13 Sm1 O14 -146.6(10) . . . . ?
C1 O13 Sm1 O14 61.5(10) . . . 2_656 ?
C1 O13 Sm1 O12 0.0(9) . . . . ?
C1 O13 Sm1 O12 -131.5(9) . . . 2_656 ?
C1 O13 Sm1 C1 177.0(9) . . . 2_656 ?
C1 O12 Sm1 O17 -45.1(9) . . . . ?
C1 O12 Sm1 O13 0.0(8) . . . . ?
C1 O12 Sm1 O13 -126.7(9) . . . 2_656 ?
C1 O12 Sm1 O15 96.3(9) . . . 2_656 ?
C1 O12 Sm1 O15 171.4(9) . . . . ?
C1 O12 Sm1 O14 38.3(10) . . . . ?
C1 O12 Sm1 O14 -111.0(9) . . . 2_656 ?
C1 O12 Sm1 O12 134.9(9) . . . 2_656 ?
C1 O12 Sm1 C1 -176.8(9) . . . 2_656 ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.16
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         4.844
_refine_diff_density_min         -1.913
_refine_diff_density_rms         0.390
_database_code_depnum_ccdc_archive 'CCDC 967651'
