#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:04:48 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178736 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/47/4084771.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_4084771
loop_
_publ_author_name
'García-Rodríguez, Raúl'
'Simmonds, Hayley R.'
'Wright, Dominic S.'
_publ_section_title
;
 Formation of a Heterometallic AlIII/SmIIIComplex Involving a Novel
 [EtAl(2-py)2O]2--Ligand (2-py = 2-Pyridyl)
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7113
_journal_paper_doi               10.1021/om5009132
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C58 H60 Al4 N10 O2 Sm2, 4(C7 H8)'
_chemical_formula_sum            'C86 H92 Al4 N10 O2 Sm2'
_chemical_formula_weight         1706.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.539(1)
_cell_angle_beta                 99.712(1)
_cell_angle_gamma                116.661(1)
_cell_formula_units_Z            1
_cell_length_a                   12.8425(1)
_cell_length_b                   12.9959(1)
_cell_length_c                   14.3642(2)
_cell_measurement_reflns_used    26186
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      32.03
_cell_measurement_theta_min      1.00
_cell_volume                     2085.92(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31813
_diffrn_reflns_theta_full        32.02
_diffrn_reflns_theta_max         32.02
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         3.459
_refine_diff_density_min         -2.165
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         13892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0631P)²+4.5809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                12972
_reflns_number_total             13892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5009132_si_002.cif
_cod_data_source_block           dw1452_compound_2
_cod_depositor_comments
'Adding full bibliography for 4084770--4084773.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4084771
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sm1 Sm 0.572602(10) 0.606999(11) 0.607707(9) 0.01933(5) Uani 1 1 d .
Al1 Al 0.87998(8) 0.84753(9) 0.74468(7) 0.02834(18) Uani 1 1 d .
Al2 Al 0.28500(7) 0.43457(8) 0.59098(7) 0.02356(16) Uani 1 1 d .
O1 O 0.39628(17) 0.45440(17) 0.52668(15) 0.0229(4) Uani 1 1 d .
N1 N 0.6372(2) 0.7470(2) 0.77611(19) 0.0283(5) Uani 1 1 d .
N2 N 0.7103(2) 0.8050(2) 0.56353(19) 0.0262(5) Uani 1 1 d .
N3 N 0.7653(2) 0.5975(2) 0.6762(2) 0.0296(5) Uani 1 1 d .
N4 N 0.4935(3) 0.4756(2) 0.7332(2) 0.0312(5) Uani 1 1 d .
N5 N 0.4164(2) 0.6819(2) 0.6005(2) 0.0279(5) Uani 1 1 d .
C1 C 1.0406(3) 0.9713(4) 0.8132(3) 0.0490(10) Uani 1 1 d .
H1A H 1.0639 0.9474 0.8741 0.059 Uiso 1 1 calc R
H1B H 1.0990 0.9775 0.7741 0.059 Uiso 1 1 calc R
C2 C 1.0488(7) 1.0932(6) 0.8356(5) 0.088(2) Uani 1 1 d .
H2A H 1.0252 1.1177 0.7760 0.132 Uiso 1 1 calc R
H2B H 1.1311 1.1495 0.8670 0.132 Uiso 1 1 calc R
H2C H 0.9954 1.0896 0.8781 0.132 Uiso 1 1 calc R
C3 C 0.1178(3) 0.3092(3) 0.5491(3) 0.0394(8) Uani 1 1 d .
H3A H 0.0875 0.3121 0.4818 0.047 Uiso 1 1 calc R
H3B H 0.1176 0.2331 0.5511 0.047 Uiso 1 1 calc R
C4 C 0.0319(3) 0.3150(4) 0.6083(4) 0.0520(11) Uani 1 1 d .
H4A H 0.0657 0.3219 0.6763 0.078 Uiso 1 1 calc R
H4B H -0.0448 0.2439 0.5891 0.078 Uiso 1 1 calc R
H4C H 0.0197 0.3829 0.5975 0.078 Uiso 1 1 calc R
C11 C 0.7520(3) 0.8224(3) 0.8187(2) 0.0286(6) Uani 1 1 d .
C12 C 0.7791(3) 0.8781(3) 0.9131(2) 0.0350(7) Uani 1 1 d .
H12 H 0.8599 0.9293 0.9436 0.042 Uiso 1 1 calc R
C13 C 0.6900(4) 0.8595(4) 0.9621(2) 0.0401(8) Uani 1 1 d .
H13 H 0.7088 0.8982 1.0256 0.048 Uiso 1 1 calc R
C14 C 0.5734(3) 0.7838(3) 0.9174(2) 0.0365(7) Uani 1 1 d .
H14 H 0.5100 0.7693 0.9490 0.044 Uiso 1 1 calc R
C15 C 0.5513(3) 0.7296(3) 0.8249(2) 0.0329(6) Uani 1 1 d .
H15 H 0.4710 0.6772 0.7941 0.039 Uiso 1 1 calc R
C21 C 0.8214(3) 0.8820(3) 0.6168(2) 0.0260(5) Uani 1 1 d .
C22 C 0.8905(3) 0.9811(3) 0.5781(2) 0.0314(6) Uani 1 1 d .
H22 H 0.9673 1.0359 0.6145 0.038 Uiso 1 1 calc R
C23 C 0.8504(3) 1.0010(3) 0.4892(3) 0.0353(7) Uani 1 1 d .
H23 H 0.8987 1.0682 0.4643 0.042 Uiso 1 1 calc R
C24 C 0.7384(3) 0.9211(3) 0.4372(3) 0.0358(7) Uani 1 1 d .
H24 H 0.7077 0.9320 0.3758 0.043 Uiso 1 1 calc R
C25 C 0.6722(3) 0.8248(3) 0.4768(2) 0.0323(6) Uani 1 1 d .
H25 H 0.5954 0.7695 0.4407 0.039 Uiso 1 1 calc R
C31 C 0.8720(3) 0.6897(3) 0.7197(2) 0.0309(6) Uani 1 1 d .
C32 C 0.9701(3) 0.6678(4) 0.7454(3) 0.0441(9) Uani 1 1 d .
H32 H 1.0453 0.7305 0.7769 0.053 Uiso 1 1 calc R
C33 C 0.9606(4) 0.5584(4) 0.7264(4) 0.0519(11) Uani 1 1 d .
H33 H 1.0281 0.5459 0.7449 0.062 Uiso 1 1 calc R
C34 C 0.8515(4) 0.4672(4) 0.6802(4) 0.0480(10) Uani 1 1 d .
H34 H 0.8421 0.3909 0.6652 0.058 Uiso 1 1 calc R
C35 C 0.7569(3) 0.4909(3) 0.6565(3) 0.0384(7) Uani 1 1 d .
H35 H 0.6815 0.4287 0.6246 0.046 Uiso 1 1 calc R
C41 C 0.3718(3) 0.4223(3) 0.7191(2) 0.0314(6) Uani 1 1 d .
C42 C 0.3209(4) 0.3655(4) 0.7919(3) 0.0516(11) Uani 1 1 d .
H42 H 0.2364 0.3268 0.7834 0.062 Uiso 1 1 calc R
C43 C 0.3907(5) 0.3643(6) 0.8758(4) 0.0661(15) Uani 1 1 d .
H43 H 0.3546 0.3263 0.9248 0.079 Uiso 1 1 calc R
C44 C 0.5132(5) 0.4187(5) 0.8879(3) 0.0565(12) Uani 1 1 d .
H44 H 0.5632 0.4186 0.9447 0.068 Uiso 1 1 calc R
C45 C 0.5604(4) 0.4731(4) 0.8148(3) 0.0429(8) Uani 1 1 d .
H45 H 0.6447 0.5110 0.8225 0.051 Uiso 1 1 calc R
C51 C 0.3028(3) 0.5990(3) 0.5997(2) 0.0262(5) Uani 1 1 d .
C52 C 0.2159(3) 0.6358(3) 0.6011(3) 0.0407(8) Uani 1 1 d .
H52 H 0.1362 0.5794 0.5996 0.049 Uiso 1 1 calc R
C53 C 0.2425(4) 0.7512(4) 0.6047(4) 0.0492(10) Uani 1 1 d .
H53 H 0.1818 0.7738 0.6057 0.059 Uiso 1 1 calc R
C54 C 0.3578(4) 0.8340(4) 0.6066(4) 0.0464(9) Uani 1 1 d .
H54 H 0.3788 0.9143 0.6085 0.056 Uiso 1 1 calc R
C55 C 0.4418(3) 0.7944(3) 0.6056(3) 0.0393(8) Uani 1 1 d .
H55 H 0.5222 0.8504 0.6088 0.047 Uiso 1 1 calc R
C60 C 0.5182(9) 0.9106(9) 0.1441(7) 0.1114(8) Uiso 1 1 d .
H60A H 0.5601 0.8641 0.1567 0.167 Uiso 1 1 calc R
H60B H 0.5768 0.9930 0.1510 0.167 Uiso 1 1 calc R
H60C H 0.4690 0.8845 0.0789 0.167 Uiso 1 1 calc R
C61 C 0.4435(6) 0.8965(6) 0.2110(4) 0.1114(8) Uiso 1 1 d G
C62 C 0.4466(5) 0.8298(6) 0.2824(5) 0.1114(8) Uiso 1 1 d G
H62 H 0.4940 0.7908 0.2840 0.134 Uiso 1 1 calc R
C63 C 0.3804(6) 0.8203(5) 0.3516(4) 0.1114(8) Uiso 1 1 d G
H63 H 0.3825 0.7748 0.4005 0.134 Uiso 1 1 calc R
C64 C 0.3110(6) 0.8774(6) 0.3494(4) 0.1114(8) Uiso 1 1 d G
H64 H 0.2658 0.8709 0.3967 0.134 Uiso 1 1 calc R
C65 C 0.3079(6) 0.9441(6) 0.2779(5) 0.1114(8) Uiso 1 1 d G
H65 H 0.2605 0.9831 0.2764 0.134 Uiso 1 1 calc R
C66 C 0.3741(6) 0.9536(6) 0.2088(4) 0.1114(8) Uiso 1 1 d G
H66 H 0.3720 0.9992 0.1599 0.134 Uiso 1 1 calc R
C70 C 0.1409(9) 0.4063(9) -0.0210(7) 0.1114(8) Uiso 1 1 d .
H70A H 0.0917 0.3850 0.0268 0.167 Uiso 1 1 calc R
H70B H 0.2087 0.3905 -0.0024 0.167 Uiso 1 1 calc R
H70C H 0.0927 0.3602 -0.0834 0.167 Uiso 1 1 calc R
C71 C 0.1810(6) 0.5190(4) -0.0263(5) 0.1114(8) Uiso 1 1 d G
C72 C 0.1615(6) 0.5849(6) 0.0420(4) 0.1114(8) Uiso 1 1 d G
H72 H 0.1307 0.5518 0.0947 0.134 Uiso 1 1 calc R
C73 C 0.1869(6) 0.6993(6) 0.0333(4) 0.1114(8) Uiso 1 1 d G
H73 H 0.1736 0.7443 0.0799 0.134 Uiso 1 1 calc R
C74 C 0.2320(6) 0.7477(4) -0.0438(5) 0.1114(8) Uiso 1 1 d G
H74 H 0.2494 0.8259 -0.0498 0.134 Uiso 1 1 calc R
C75 C 0.2515(6) 0.6818(6) -0.1121(4) 0.1114(8) Uiso 1 1 d G
H75 H 0.2823 0.7149 -0.1648 0.134 Uiso 1 1 calc R
C76 C 0.2261(6) 0.5675(6) -0.1034(4) 0.1114(8) Uiso 1 1 d G
H76 H 0.2394 0.5224 -0.1500 0.134 Uiso 1 1 calc R
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'
Al Al 0.0645 0.0514 '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'
Sm Sm -0.1638 3.4418 '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'
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
O1 Sm1 O1 72.49(8) 2_666 .
O1 Sm1 N3 81.16(8) 2_666 .
O1 Sm1 N3 126.15(8) . .
O1 Sm1 N4 123.58(9) 2_666 .
O1 Sm1 N4 74.86(8) . .
N3 Sm1 N4 82.66(9) . .
O1 Sm1 N2 80.45(8) 2_666 .
O1 Sm1 N2 132.40(8) . .
N3 Sm1 N2 85.79(9) . .
N4 Sm1 N2 150.93(9) . .
O1 Sm1 N5 119.46(8) 2_666 .
O1 Sm1 N5 74.67(8) . .
N3 Sm1 N5 156.20(9) . .
N4 Sm1 N5 93.71(9) . .
N2 Sm1 N5 86.24(8) . .
O1 Sm1 N1 154.46(8) 2_666 .
O1 Sm1 N1 133.04(8) . .
N3 Sm1 N1 81.73(9) . .
N4 Sm1 N1 72.49(9) . .
N2 Sm1 N1 79.51(8) . .
N5 Sm1 N1 74.77(8) . .
O1 Sm1 Al2 102.74(5) 2_666 .
O1 Sm1 Al2 30.28(5) . .
N3 Sm1 Al2 134.76(7) . .
N4 Sm1 Al2 57.31(7) . .
N2 Sm1 Al2 139.45(6) . .
N5 Sm1 Al2 56.60(6) . .
N1 Sm1 Al2 102.78(6) . .
O1 Sm1 Sm1 36.94(5) 2_666 2_666
O1 Sm1 Sm1 35.56(5) . 2_666
N3 Sm1 Sm1 106.14(6) . 2_666
N4 Sm1 Sm1 99.94(7) . 2_666
N2 Sm1 Sm1 108.89(6) . 2_666
N5 Sm1 Sm1 97.66(6) . 2_666
N1 Sm1 Sm1 168.59(6) . 2_666
Al2 Sm1 Sm1 65.814(16) . 2_666
C1 Al1 C31 113.42(18) . .
C1 Al1 C21 113.36(17) . .
C31 Al1 C21 106.49(13) . .
C1 Al1 C11 112.85(17) . .
C31 Al1 C11 104.56(14) . .
C21 Al1 C11 105.38(13) . .
O1 Al2 C3 123.19(13) . .
O1 Al2 C51 98.15(11) . .
C3 Al2 C51 114.31(15) . .
O1 Al2 C41 97.73(12) . .
C3 Al2 C41 113.61(17) . .
C51 Al2 C41 107.42(13) . .
O1 Al2 Sm1 40.78(7) . .
C3 Al2 Sm1 163.93(11) . .
C51 Al2 Sm1 74.89(9) . .
C41 Al2 Sm1 73.62(9) . .
Al2 O1 Sm1 143.44(11) . 2_666
Al2 O1 Sm1 108.93(10) . .
Sm1 O1 Sm1 107.51(8) 2_666 .
C15 N1 C11 118.7(3) . .
C15 N1 Sm1 117.2(2) . .
C11 N1 Sm1 123.5(2) . .
C25 N2 C21 119.6(3) . .
C25 N2 Sm1 115.2(2) . .
C21 N2 Sm1 124.8(2) . .
C35 N3 C31 120.3(3) . .
C35 N3 Sm1 113.5(2) . .
C31 N3 Sm1 125.9(2) . .
C45 N4 C41 120.3(3) . .
C45 N4 Sm1 125.4(2) . .
C41 N4 Sm1 113.2(2) . .
C55 N5 C51 119.9(3) . .
C55 N5 Sm1 124.6(2) . .
C51 N5 Sm1 115.27(19) . .
C2 C1 Al1 114.6(4) . .
C2 C1 H1A 108.6 . .
Al1 C1 H1A 108.6 . .
C2 C1 H1B 108.6 . .
Al1 C1 H1B 108.6 . .
H1A C1 H1B 107.6 . .
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 Al2 115.1(3) . .
C4 C3 H3A 108.5 . .
Al2 C3 H3A 108.5 . .
C4 C3 H3B 108.5 . .
Al2 C3 H3B 108.5 . .
H3A C3 H3B 107.5 . .
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 . .
N1 C11 C12 119.6(3) . .
N1 C11 Al1 118.3(2) . .
C12 C11 Al1 122.1(3) . .
C13 C12 C11 121.0(3) . .
C13 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C14 C13 C12 118.9(3) . .
C14 C13 H13 120.6 . .
C12 C13 H13 120.6 . .
C13 C14 C15 118.0(3) . .
C13 C14 H14 121.0 . .
C15 C14 H14 121.0 . .
N1 C15 C14 123.8(3) . .
N1 C15 H15 118.1 . .
C14 C15 H15 118.1 . .
N2 C21 C22 117.8(3) . .
N2 C21 Al1 119.1(2) . .
C22 C21 Al1 123.0(2) . .
C23 C22 C21 122.1(3) . .
C23 C22 H22 118.9 . .
C21 C22 H22 118.9 . .
C22 C23 C24 118.5(3) . .
C22 C23 H23 120.8 . .
C24 C23 H23 120.8 . .
C23 C24 C25 118.3(3) . .
C23 C24 H24 120.9 . .
C25 C24 H24 120.9 . .
N2 C25 C24 123.6(3) . .
N2 C25 H25 118.2 . .
C24 C25 H25 118.2 . .
N3 C31 C32 117.3(3) . .
N3 C31 Al1 118.6(2) . .
C32 C31 Al1 124.2(3) . .
C33 C32 C31 122.2(4) . .
C33 C32 H32 118.9 . .
C31 C32 H32 118.9 . .
C32 C33 C34 119.0(3) . .
C32 C33 H33 120.5 . .
C34 C33 H33 120.5 . .
C35 C34 C33 117.6(4) . .
C35 C34 H34 121.2 . .
C33 C34 H34 121.2 . .
N3 C35 C34 123.6(4) . .
N3 C35 H35 118.2 . .
C34 C35 H35 118.2 . .
N4 C41 C42 117.7(3) . .
N4 C41 Al2 114.8(2) . .
C42 C41 Al2 127.5(3) . .
C43 C42 C41 121.5(4) . .
C43 C42 H42 119.3 . .
C41 C42 H42 119.3 . .
C44 C43 C42 119.5(4) . .
C44 C43 H43 120.2 . .
C42 C43 H43 120.2 . .
C45 C44 C43 117.6(4) . .
C45 C44 H44 121.2 . .
C43 C44 H44 121.2 . .
N4 C45 C44 123.5(4) . .
N4 C45 H45 118.3 . .
C44 C45 H45 118.3 . .
N5 C51 C52 117.7(3) . .
N5 C51 Al2 113.0(2) . .
C52 C51 Al2 129.3(2) . .
C53 C52 C51 122.0(3) . .
C53 C52 H52 119.0 . .
C51 C52 H52 119.0 . .
C52 C53 C54 119.6(3) . .
C52 C53 H53 120.2 . .
C54 C53 H53 120.2 . .
C53 C54 C55 116.8(3) . .
C53 C54 H54 121.6 . .
C55 C54 H54 121.6 . .
N5 C55 C54 124.0(4) . .
N5 C55 H55 118.0 . .
C54 C55 H55 118.0 . .
C61 C60 H60A 109.5 . .
C61 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C61 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C62 C61 C66 120.0 . .
C62 C61 C60 118.8(6) . .
C66 C61 C60 121.1(6) . .
C61 C62 C63 120.0 . .
C61 C62 H62 120.0 . .
C63 C62 H62 120.0 . .
C64 C63 C62 120.0 . .
C64 C63 H63 120.0 . .
C62 C63 H63 120.0 . .
C65 C64 C63 120.0 . .
C65 C64 H64 120.0 . .
C63 C64 H64 120.0 . .
C64 C65 C66 120.0 . .
C64 C65 H65 120.0 . .
C66 C65 H65 120.0 . .
C65 C66 C61 120.0 . .
C65 C66 H66 120.0 . .
C61 C66 H66 120.0 . .
C71 C70 H70A 109.5 . .
C71 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C71 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C70 C71 C72 117.2(7) . .
C70 C71 C76 122.3(7) . .
C72 C71 C76 120.0 . .
C73 C72 C71 120.0 . .
C73 C72 H72 120.0 . .
C71 C72 H72 120.0 . .
C72 C73 C74 120.0 . .
C72 C73 H73 120.0 . .
C74 C73 H73 120.0 . .
C73 C74 C75 120.0 . .
C73 C74 H74 120.0 . .
C75 C74 H74 120.0 . .
C74 C75 C76 120.0 . .
C74 C75 H75 120.0 . .
C76 C75 H75 120.0 . .
C75 C76 C71 120.0 . .
C75 C76 H76 120.0 . .
C71 C76 H76 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O1 2.209(2) 2_666
Sm1 O1 2.2827(19) .
Sm1 N3 2.564(3) .
Sm1 N4 2.577(3) .
Sm1 N2 2.578(2) .
Sm1 N5 2.585(3) .
Sm1 N1 2.697(3) .
Sm1 Al2 3.3057(8) .
Sm1 Sm1 3.6226(3) 2_666
Al1 C1 1.988(4) .
Al1 C31 2.013(4) .
Al1 C21 2.020(3) .
Al1 C11 2.023(4) .
Al2 O1 1.762(2) .
Al2 C3 1.982(3) .
Al2 C51 2.038(3) .
Al2 C41 2.039(3) .
O1 Sm1 2.209(2) 2_666
N1 C15 1.348(4) .
N1 C11 1.353(4) .
N2 C25 1.344(4) .
N2 C21 1.370(4) .
N3 C35 1.347(4) .
N3 C31 1.360(4) .
N4 C45 1.342(4) .
N4 C41 1.367(4) .
N5 C55 1.341(4) .
N5 C51 1.368(4) .
C1 C2 1.549(9) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.526(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C11 C12 1.405(4) .
C12 C13 1.381(5) .
C12 H12 0.9500 .
C13 C14 1.378(6) .
C13 H13 0.9500 .
C14 C15 1.385(5) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C21 C22 1.408(4) .
C22 C23 1.380(5) .
C22 H22 0.9500 .
C23 C24 1.381(5) .
C23 H23 0.9500 .
C24 C25 1.382(5) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C31 C32 1.409(5) .
C32 C33 1.376(6) .
C32 H32 0.9500 .
C33 C34 1.381(7) .
C33 H33 0.9500 .
C34 C35 1.378(5) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C41 C42 1.400(5) .
C42 C43 1.381(7) .
C42 H42 0.9500 .
C43 C44 1.378(7) .
C43 H43 0.9500 .
C44 C45 1.376(6) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C51 C52 1.400(4) .
C52 C53 1.376(6) .
C52 H52 0.9500 .
C53 C54 1.380(6) .
C53 H53 0.9500 .
C54 C55 1.390(5) .
C54 H54 0.9500 .
C55 H55 0.9500 .
C60 C61 1.434(10) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 C62 1.3900 .
C61 C66 1.3900 .
C62 C63 1.3900 .
C62 H62 0.9500 .
C63 C64 1.3900 .
C63 H63 0.9500 .
C64 C65 1.3900 .
C64 H64 0.9500 .
C65 C66 1.3900 .
C65 H65 0.9500 .
C66 H66 0.9500 .
C70 C71 1.330(10) .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 C72 1.3900 .
C71 C76 1.3900 .
C72 C73 1.3900 .
C72 H72 0.9500 .
C73 C74 1.3900 .
C73 H73 0.9500 .
C74 C75 1.3900 .
C74 H74 0.9500 .
C75 C76 1.3900 .
C75 H75 0.9500 .
C76 H76 0.9500 .
