#------------------------------------------------------------------------------
#$Date: 2024-12-09 17:17:52 +0200 (Mon, 09 Dec 2024) $
#$Revision: 296801 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/47/4084772.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_4084772
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         'C54 H52 Al4 N10 O2 Sm2,4(C4 H8 O)'
_chemical_formula_sum            'C70 H84 Al4 N10 O6 Sm2'
_chemical_formula_weight         1570.09
_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                105.8620(10)
_cell_angle_beta                 94.2120(10)
_cell_angle_gamma                118.2890(10)
_cell_formula_units_Z            1
_cell_length_a                   12.73690(10)
_cell_length_b                   13.0219(2)
_cell_length_c                   13.3823(3)
_cell_measurement_reflns_used    15231
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      32.03
_cell_measurement_theta_min      1.00
_cell_volume                     1825.28(6)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0784
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25758
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         32.00
_diffrn_reflns_theta_min         3.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.696
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.834
_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    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         12480
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0385P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                9293
_reflns_number_total             12480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5009132_si_002.cif
_cod_data_source_block           dw1072
_cod_depositor_comments
'Adding full bibliography for 4084770--4084773.cif.'
_cod_original_cell_volume        1825.28(5)
_cod_database_code               4084772
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 1.005849(12) 0.044148(13) 0.882867(11) 0.02663(5) Uani 1 1 d . . .
Al1 Al 1.23481(8) 0.24109(9) 0.74950(7) 0.03584(19) Uani 1 1 d . . .
Al2 Al 0.72560(7) -0.11387(8) 0.91397(7) 0.03255(18) Uani 1 1 d . . .
C1 C 1.3566(3) 0.3468(4) 0.6838(3) 0.0576(10) Uani 1 1 d . . .
H1A H 1.3429 0.4142 0.6816 0.086 Uiso 1 1 calc R . .
H1B H 1.3475 0.2962 0.6108 0.086 Uiso 1 1 calc R . .
H1C H 1.4396 0.3823 0.7263 0.086 Uiso 1 1 calc R . .
C2 C 0.5817(3) -0.2101(3) 0.9646(3) 0.0483(8) Uani 1 1 d . . .
H2A H 0.5820 -0.1563 1.0322 0.072 Uiso 1 1 calc R . .
H2B H 0.5848 -0.2800 0.9758 0.072 Uiso 1 1 calc R . .
H2C H 0.5067 -0.2420 0.9111 0.072 Uiso 1 1 calc R . .
O1 O 0.87809(16) -0.04927(18) 0.98208(15) 0.0297(4) Uani 1 1 d . . .
N1 N 0.9691(2) 0.0794(2) 0.7010(2) 0.0373(5) Uani 1 1 d . . .
C11 C 1.0586(3) 0.1560(3) 0.6650(2) 0.0339(6) Uani 1 1 d . . .
C12 C 1.0312(3) 0.1736(3) 0.5706(3) 0.0471(8) Uani 1 1 d . . .
H12 H 1.0954 0.2296 0.5468 0.057 Uiso 1 1 calc R . .
C13 C 0.9106(3) 0.1098(4) 0.5110(3) 0.0516(9) Uani 1 1 d . . .
H13 H 0.8917 0.1203 0.4459 0.062 Uiso 1 1 calc R . .
C14 C 0.8202(3) 0.0318(3) 0.5483(3) 0.0502(8) Uani 1 1 d . . .
H14 H 0.7368 -0.0129 0.5098 0.060 Uiso 1 1 calc R . .
C15 C 0.8522(3) 0.0192(3) 0.6428(3) 0.0469(8) Uani 1 1 d . . .
H15 H 0.7886 -0.0348 0.6685 0.056 Uiso 1 1 calc R . .
N2 N 1.1612(2) 0.2787(2) 0.95340(19) 0.0344(5) Uani 1 1 d . . .
C21 C 1.2461(3) 0.3370(3) 0.9011(2) 0.0343(6) Uani 1 1 d . . .
C22 C 1.3404(3) 0.4610(3) 0.9573(3) 0.0439(7) Uani 1 1 d . . .
H22 H 1.3990 0.5040 0.9216 0.053 Uiso 1 1 calc R . .
C23 C 1.3500(3) 0.5218(3) 1.0626(3) 0.0531(9) Uani 1 1 d . . .
H23 H 1.4156 0.6048 1.0998 0.064 Uiso 1 1 calc R . .
C24 C 1.2629(4) 0.4599(3) 1.1128(3) 0.0517(9) Uani 1 1 d . . .
H24 H 1.2665 0.4989 1.1852 0.062 Uiso 1 1 calc R . .
C25 C 1.1704(3) 0.3398(3) 1.0550(3) 0.0425(7) Uani 1 1 d . . .
H25 H 1.1093 0.2976 1.0893 0.051 Uiso 1 1 calc R . .
N3 N 1.1689(2) 0.0134(2) 0.79575(19) 0.0354(5) Uani 1 1 d . . .
C31 C 1.2524(3) 0.0981(3) 0.7589(2) 0.0355(6) Uani 1 1 d . . .
C32 C 1.3473(3) 0.0810(3) 0.7277(3) 0.0480(8) Uani 1 1 d . . .
H32 H 1.4068 0.1398 0.7025 0.058 Uiso 1 1 calc R . .
C33 C 1.3566(4) -0.0191(4) 0.7326(3) 0.0582(10) Uani 1 1 d . . .
H33 H 1.4205 -0.0303 0.7096 0.070 Uiso 1 1 calc R . .
C34 C 1.2726(4) -0.1010(4) 0.7708(3) 0.0598(10) Uani 1 1 d . . .
H34 H 1.2772 -0.1702 0.7758 0.072 Uiso 1 1 calc R . .
C35 C 1.1802(3) -0.0825(3) 0.8024(3) 0.0468(8) Uani 1 1 d . . .
H35 H 1.1224 -0.1396 0.8300 0.056 Uiso 1 1 calc R . .
N4 N 0.8447(2) -0.1776(2) 0.7522(2) 0.0378(5) Uani 1 1 d . . .
C41 C 0.7312(3) -0.2203(3) 0.7737(2) 0.0371(6) Uani 1 1 d . . .
C42 C 0.6344(3) -0.3355(3) 0.7047(3) 0.0491(8) Uani 1 1 d . . .
H42 H 0.5549 -0.3658 0.7185 0.059 Uiso 1 1 calc R . .
C43 C 0.6504(4) -0.4059(4) 0.6182(3) 0.0581(9) Uani 1 1 d . . .
H43 H 0.5832 -0.4846 0.5729 0.070 Uiso 1 1 calc R . .
C44 C 0.7662(4) -0.3613(3) 0.5971(3) 0.0574(9) Uani 1 1 d . . .
H44 H 0.7802 -0.4074 0.5367 0.069 Uiso 1 1 calc R . .
C45 C 0.8596(3) -0.2479(3) 0.6670(3) 0.0484(8) Uani 1 1 d . . .
H45 H 0.9395 -0.2174 0.6542 0.058 Uiso 1 1 calc R . .
N5 N 0.8549(2) 0.1252(2) 0.8920(2) 0.0395(6) Uani 1 1 d . . .
C51 C 0.7395(3) 0.0421(3) 0.8976(2) 0.0386(7) Uani 1 1 d . . .
C52 C 0.6498(3) 0.0746(4) 0.8955(3) 0.0569(10) Uani 1 1 d . . .
H52 H 0.5695 0.0176 0.8987 0.068 Uiso 1 1 calc R . .
C53 C 0.6750(4) 0.1878(4) 0.8888(4) 0.0679(12) Uani 1 1 d . . .
H53 H 0.6138 0.2098 0.8900 0.081 Uiso 1 1 calc R . .
C54 C 0.7909(4) 0.2685(4) 0.8802(4) 0.0660(12) Uani 1 1 d . . .
H54 H 0.8102 0.3457 0.8730 0.079 Uiso 1 1 calc R . .
C55 C 0.8775(3) 0.2335(3) 0.8825(3) 0.0520(9) Uani 1 1 d . . .
H55 H 0.9573 0.2889 0.8771 0.062 Uiso 1 1 calc R . .
O1T O 0.5070(6) 0.8050(7) 0.5602(6) 0.204(3) Uani 0.50 1 d P A 1
C1T C 0.3891(7) 0.7146(6) 0.5736(6) 0.118(2) Uani 0.50 1 d PD A 1
H1T1 H 0.3903 0.6379 0.5688 0.142 Uiso 0.50 1 calc PR A 1
H1T2 H 0.3810 0.7492 0.6463 0.142 Uiso 0.50 1 calc PR A 1
C2T C 0.2882(13) 0.6830(17) 0.5011(12) 0.126(3) Uiso 0.50 1 d PD A 1
H2T1 H 0.2406 0.7194 0.5336 0.152 Uiso 0.50 1 calc PR A 1
H2T2 H 0.2339 0.5916 0.4667 0.152 Uiso 0.50 1 calc PR A 1
C3T C 0.3500(13) 0.7413(15) 0.4254(13) 0.137(4) Uiso 0.50 1 d PD A 1
H3T1 H 0.3410 0.6747 0.3617 0.164 Uiso 0.50 1 calc PR A 1
H3T2 H 0.3062 0.7793 0.4015 0.164 Uiso 0.50 1 calc PR A 1
C4T C 0.4769(11) 0.8339(12) 0.4650(10) 0.096(3) Uiso 0.50 1 d PD A 1
H4T1 H 0.4903 0.9191 0.4858 0.115 Uiso 0.50 1 calc PR A 1
H4T2 H 0.5251 0.8240 0.4122 0.115 Uiso 0.50 1 calc PR A 1
O1T' O 0.5070(6) 0.8050(7) 0.5602(6) 0.204(3) Uani 0.50 1 d P B 2
C1T' C 0.3891(7) 0.7146(6) 0.5736(6) 0.118(2) Uani 0.50 1 d PD B 2
H1T3 H 0.3769 0.7417 0.6462 0.142 Uiso 0.50 1 calc PR B 2
H1T4 H 0.3770 0.6301 0.5549 0.142 Uiso 0.50 1 calc PR B 2
C2T' C 0.3077(14) 0.7253(16) 0.4863(13) 0.126(3) Uiso 0.50 1 d PD B 2
H2T3 H 0.2576 0.6432 0.4282 0.152 Uiso 0.50 1 calc PR B 2
H2T4 H 0.2509 0.7476 0.5193 0.152 Uiso 0.50 1 calc PR B 2
C3T' C 0.3817(16) 0.8182(16) 0.4409(14) 0.137(4) Uiso 0.50 1 d PD B 2
H3T3 H 0.3902 0.7797 0.3696 0.164 Uiso 0.50 1 calc PR B 2
H3T4 H 0.3484 0.8722 0.4363 0.164 Uiso 0.50 1 calc PR B 2
C4T' C 0.4954(11) 0.8845(12) 0.5208(11) 0.096(3) Uiso 0.50 1 d P B 2
H4T3 H 0.5651 0.9238 0.4888 0.115 Uiso 0.50 1 calc PR B 2
H4T4 H 0.4964 0.9511 0.5793 0.115 Uiso 0.50 1 calc PR B 2
O1S O 0.9706(10) 0.4387(11) 0.3445(9) 0.142(3) Uiso 0.50 1 d P C 1
C1S C 0.8300(10) 0.4509(9) 0.3075(14) 0.239(7) Uani 0.50 1 d P C 1
H1S1 H 0.7532 0.3702 0.2699 0.286 Uiso 0.50 1 calc PR C 1
H1S2 H 0.8174 0.5060 0.3664 0.286 Uiso 0.50 1 calc PR C 1
C2S C 0.9004(19) 0.5121(17) 0.2360(16) 0.146(4) Uiso 0.50 1 d P C 1
H2S1 H 0.8503 0.5291 0.1902 0.175 Uiso 0.50 1 calc PR C 1
H2S2 H 0.9765 0.5916 0.2783 0.175 Uiso 0.50 1 calc PR C 1
C3S C 0.9295(14) 0.4217(12) 0.1700(9) 0.225(6) Uani 0.50 1 d P C 1
H3S1 H 0.8598 0.3345 0.1417 0.270 Uiso 0.50 1 calc PR C 1
H3S2 H 0.9700 0.4462 0.1132 0.270 Uiso 0.50 1 calc PR C 1
C4S C 1.0029(9) 0.4483(16) 0.2551(10) 0.248(8) Uani 0.50 1 d P C 1
H4S1 H 1.0695 0.5358 0.2729 0.298 Uiso 0.50 1 calc PR C 1
H4S2 H 1.0407 0.3967 0.2358 0.298 Uiso 0.50 1 calc PR C 1
O1S' O 0.9359(13) 0.5043(11) 0.3512(9) 0.142(3) Uiso 0.50 1 d P D 2
C1S' C 0.8300(10) 0.4509(9) 0.3075(14) 0.239(7) Uani 0.50 1 d P D 2
H1S3 H 0.7926 0.5011 0.3353 0.286 Uiso 0.50 1 calc PR D 2
H1S4 H 0.7841 0.3694 0.3169 0.286 Uiso 0.50 1 calc PR D 2
C2S' C 0.832(2) 0.4344(19) 0.1915(17) 0.146(4) Uiso 0.50 1 d P D 2
H2S3 H 0.7540 0.3595 0.1448 0.175 Uiso 0.50 1 calc PR D 2
H2S4 H 0.8386 0.5076 0.1767 0.175 Uiso 0.50 1 calc PR D 2
C3S' C 0.9295(14) 0.4217(12) 0.1700(9) 0.225(6) Uani 0.50 1 d P D 2
H3S3 H 0.8989 0.3348 0.1235 0.270 Uiso 0.50 1 calc PR D 2
H3S4 H 0.9740 0.4771 0.1308 0.270 Uiso 0.50 1 calc PR D 2
C4S' C 1.0029(9) 0.4483(16) 0.2551(10) 0.248(8) Uani 0.50 1 d P D 2
H4S3 H 1.0879 0.5134 0.2604 0.298 Uiso 0.50 1 calc PR D 2
H4S4 H 1.0024 0.3740 0.2611 0.298 Uiso 0.50 1 calc PR D 2
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'
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 73.16(7) 2_757 .
O1 Sm1 N2 82.49(7) 2_757 .
O1 Sm1 N2 121.56(7) . .
O1 Sm1 N4 114.51(7) 2_757 .
O1 Sm1 N4 74.51(7) . .
N2 Sm1 N4 160.56(8) . .
O1 Sm1 N5 127.73(8) 2_757 .
O1 Sm1 N5 74.59(7) . .
N2 Sm1 N5 80.71(8) . .
N4 Sm1 N5 94.69(8) . .
O1 Sm1 N3 77.73(7) 2_757 .
O1 Sm1 N3 134.32(7) . .
N2 Sm1 N3 87.78(8) . .
N4 Sm1 N3 86.89(8) . .
N5 Sm1 N3 149.62(8) . .
O1 Sm1 N1 153.04(7) 2_757 .
O1 Sm1 N1 133.59(7) . .
N2 Sm1 N1 83.86(8) . .
N4 Sm1 N1 76.76(8) . .
N5 Sm1 N1 72.29(8) . .
N3 Sm1 N1 78.61(7) . .
O1 Sm1 Al2 103.22(5) 2_757 .
O1 Sm1 Al2 30.28(5) . .
N2 Sm1 Al2 130.54(6) . .
N4 Sm1 Al2 57.37(6) . .
N5 Sm1 Al2 56.70(6) . .
N3 Sm1 Al2 141.67(6) . .
N1 Sm1 Al2 103.34(6) . .
O1 Sm1 Sm1 37.23(5) 2_757 2_757
O1 Sm1 Sm1 35.93(4) . 2_757
N2 Sm1 Sm1 104.52(5) . 2_757
N4 Sm1 Sm1 94.90(6) . 2_757
N5 Sm1 Sm1 101.96(6) . 2_757
N3 Sm1 Sm1 108.14(5) . 2_757
N1 Sm1 Sm1 169.19(5) . 2_757
Al2 Sm1 Sm1 66.065(15) . 2_757
C1 Al1 C31 113.67(15) . .
C1 Al1 C21 112.61(15) . .
C31 Al1 C21 105.48(12) . .
C1 Al1 C11 113.29(14) . .
C31 Al1 C11 103.35(12) . .
C21 Al1 C11 107.69(12) . .
O1 Al2 C2 124.01(12) . .
O1 Al2 C51 98.44(11) . .
C2 Al2 C51 114.30(14) . .
O1 Al2 C41 97.27(11) . .
C2 Al2 C41 111.57(15) . .
C51 Al2 C41 109.22(13) . .
O1 Al2 Sm1 40.98(6) . .
C2 Al2 Sm1 164.87(11) . .
C51 Al2 Sm1 75.16(9) . .
C41 Al2 Sm1 73.99(9) . .
Al1 C1 H1A 109.5 . .
Al1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
Al1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
Al2 C2 H2A 109.5 . .
Al2 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
Al2 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
Al2 O1 Sm1 143.73(11) . 2_757
Al2 O1 Sm1 108.73(9) . .
Sm1 O1 Sm1 106.84(7) 2_757 .
C11 N1 C15 118.1(3) . .
C11 N1 Sm1 124.06(18) . .
C15 N1 Sm1 117.8(2) . .
N1 C11 C12 120.6(3) . .
N1 C11 Al1 118.1(2) . .
C12 C11 Al1 121.3(2) . .
C13 C12 C11 120.5(3) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C14 C13 C12 118.4(3) . .
C14 C13 H13 120.8 . .
C12 C13 H13 120.8 . .
C13 C14 C15 118.7(3) . .
C13 C14 H14 120.6 . .
C15 C14 H14 120.6 . .
N1 C15 C14 123.6(3) . .
N1 C15 H15 118.2 . .
C14 C15 H15 118.2 . .
C25 N2 C21 119.6(3) . .
C25 N2 Sm1 115.7(2) . .
C21 N2 Sm1 123.68(19) . .
N2 C21 C22 117.8(3) . .
N2 C21 Al1 119.1(2) . .
C22 C21 Al1 123.1(2) . .
C23 C22 C21 121.9(3) . .
C23 C22 H22 119.1 . .
C21 C22 H22 119.1 . .
C24 C23 C22 118.6(3) . .
C24 C23 H23 120.7 . .
C22 C23 H23 120.7 . .
C23 C24 C25 118.0(3) . .
C23 C24 H24 121.0 . .
C25 C24 H24 121.0 . .
N2 C25 C24 124.0(3) . .
N2 C25 H25 118.0 . .
C24 C25 H25 118.0 . .
C35 N3 C31 119.7(3) . .
C35 N3 Sm1 116.6(2) . .
C31 N3 Sm1 123.06(18) . .
N3 C31 C32 118.2(3) . .
N3 C31 Al1 119.4(2) . .
C32 C31 Al1 122.4(3) . .
C33 C32 C31 121.7(3) . .
C33 C32 H32 119.1 . .
C31 C32 H32 119.1 . .
C34 C33 C32 118.6(3) . .
C34 C33 H33 120.7 . .
C32 C33 H33 120.7 . .
C33 C34 C35 119.1(3) . .
C33 C34 H34 120.4 . .
C35 C34 H34 120.4 . .
N3 C35 C34 122.7(3) . .
N3 C35 H35 118.7 . .
C34 C35 H35 118.7 . .
C45 N4 C41 119.3(3) . .
C45 N4 Sm1 127.9(2) . .
C41 N4 Sm1 112.79(19) . .
N4 C41 C42 118.3(3) . .
N4 C41 Al2 115.1(2) . .
C42 C41 Al2 126.3(3) . .
C43 C42 C41 121.9(3) . .
C43 C42 H42 119.0 . .
C41 C42 H42 119.0 . .
C42 C43 C44 119.2(3) . .
C42 C43 H43 120.4 . .
C44 C43 H43 120.4 . .
C45 C44 C43 117.4(3) . .
C45 C44 H44 121.3 . .
C43 C44 H44 121.3 . .
N4 C45 C44 123.9(3) . .
N4 C45 H45 118.0 . .
C44 C45 H45 118.0 . .
C55 N5 C51 119.6(2) . .
C55 N5 Sm1 125.6(2) . .
C51 N5 Sm1 114.52(18) . .
N5 C51 C52 118.5(3) . .
N5 C51 Al2 113.28(19) . .
C52 C51 Al2 128.2(3) . .
C53 C52 C51 121.5(3) . .
C53 C52 H52 119.3 . .
C51 C52 H52 119.3 . .
C52 C53 C54 119.0(3) . .
C52 C53 H53 120.5 . .
C54 C53 H53 120.5 . .
C55 C54 C53 118.0(3) . .
C55 C54 H54 121.0 . .
C53 C54 H54 121.0 . .
N5 C55 C54 123.4(3) . .
N5 C55 H55 118.3 . .
C54 C55 H55 118.3 . .
C1T O1T C4T 106.1(7) . .
C2T C1T O1T 115.1(9) . .
C2T C1T H1T1 108.5 . .
O1T C1T H1T1 108.5 . .
C2T C1T H1T2 108.5 . .
O1T C1T H1T2 108.5 . .
H1T1 C1T H1T2 107.5 . .
C1T C2T C3T 99.2(12) . .
C1T C2T H2T1 111.9 . .
C3T C2T H2T1 111.9 . .
C1T C2T H2T2 111.9 . .
C3T C2T H2T2 111.9 . .
H2T1 C2T H2T2 109.6 . .
C4T C3T C2T 116.3(14) . .
C4T C3T H3T1 108.2 . .
C2T C3T H3T1 108.2 . .
C4T C3T H3T2 108.2 . .
C2T C3T H3T2 108.2 . .
H3T1 C3T H3T2 107.4 . .
C3T C4T O1T 100.2(11) . .
C3T C4T H4T1 111.7 . .
O1T C4T H4T1 111.7 . .
C3T C4T H4T2 111.7 . .
O1T C4T H4T2 111.7 . .
H4T1 C4T H4T2 109.5 . .
C3T' C2T' H2T3 109.1 . .
C3T' C2T' H2T4 109.1 . .
H2T3 C2T' H2T4 107.9 . .
C4T' C3T' C2T' 98.9(13) . .
C4T' C3T' H3T3 112.0 . .
C2T' C3T' H3T3 112.0 . .
C4T' C3T' H3T4 112.0 . .
C2T' C3T' H3T4 112.0 . .
H3T3 C3T' H3T4 109.7 . .
C3T' C4T' H4T3 109.8 . .
C3T' C4T' H4T4 109.8 . .
H4T3 C4T' H4T4 108.2 . .
C4S O1S C1S 92.8(9) . .
C2S C1S O1S 83.2(9) . .
C2S C1S H1S1 114.8 . .
O1S C1S H1S1 114.8 . .
C2S C1S H1S2 114.8 . .
O1S C1S H1S2 114.8 . .
H1S1 C1S H1S2 111.9 . .
C3S C2S C1S 104.8(12) . .
C3S C2S H2S1 110.8 . .
C1S C2S H2S1 110.8 . .
C3S C2S H2S2 110.8 . .
C1S C2S H2S2 110.8 . .
H2S1 C2S H2S2 108.9 . .
C4S C3S C2S 86.2(11) . .
C4S C3S H3S1 114.3 . .
C2S C3S H3S1 114.3 . .
C4S C3S H3S2 114.3 . .
C2S C3S H3S2 114.3 . .
H3S1 C3S H3S2 111.4 . .
C3S C4S O1S 124.1(11) . .
C3S C4S H4S1 106.3 . .
O1S C4S H4S1 106.3 . .
C3S C4S H4S2 106.3 . .
O1S C4S H4S2 106.3 . .
H4S1 C4S H4S2 106.4 . .
H2S3 C2S' H2S4 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O1 2.2145(17) 2_757
Sm1 O1 2.2836(18) .
Sm1 N2 2.560(2) .
Sm1 N4 2.589(3) .
Sm1 N5 2.591(2) .
Sm1 N3 2.592(2) .
Sm1 N1 2.645(2) .
Sm1 Al2 3.2975(8) .
Sm1 Sm1 3.6124(3) 2_757
Al1 C1 1.978(3) .
Al1 C31 2.014(3) .
Al1 C21 2.025(3) .
Al1 C11 2.032(3) .
Al2 O1 1.7559(19) .
Al2 C2 1.964(3) .
Al2 C51 2.028(3) .
Al2 C41 2.035(3) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
O1 Sm1 2.2145(17) 2_757
N1 C11 1.339(4) .
N1 C15 1.353(4) .
C11 C12 1.392(4) .
C12 C13 1.391(4) .
C12 H12 0.9500 .
C13 C14 1.364(5) .
C13 H13 0.9500 .
C14 C15 1.375(4) .
C14 H14 0.9500 .
C15 H15 0.9500 .
N2 C25 1.338(4) .
N2 C21 1.363(4) .
C21 C22 1.407(4) .
C22 C23 1.379(5) .
C22 H22 0.9500 .
C23 C24 1.374(5) .
C23 H23 0.9500 .
C24 C25 1.375(5) .
C24 H24 0.9500 .
C25 H25 0.9500 .
N3 C35 1.348(4) .
N3 C31 1.361(4) .
C31 C32 1.400(4) .
C32 C33 1.382(5) .
C32 H32 0.9500 .
C33 C34 1.358(6) .
C33 H33 0.9500 .
C34 C35 1.381(5) .
C34 H34 0.9500 .
C35 H35 0.9500 .
N4 C45 1.342(4) .
N4 C41 1.367(4) .
C41 C42 1.395(4) .
C42 C43 1.362(5) .
C42 H42 0.9500 .
C43 C44 1.390(5) .
C43 H43 0.9500 .
C44 C45 1.374(5) .
C44 H44 0.9500 .
C45 H45 0.9500 .
N5 C55 1.344(4) .
N5 C51 1.375(4) .
C51 C52 1.396(4) .
C52 C53 1.383(5) .
C52 H52 0.9500 .
C53 C54 1.384(5) .
C53 H53 0.9500 .
C54 C55 1.381(4) .
C54 H54 0.9500 .
C55 H55 0.9500 .
O1T C1T 1.467(8) .
O1T C4T 1.496(13) .
C1T C2T 1.364(12) .
C1T H1T1 0.9900 .
C1T H1T2 0.9900 .
C2T C3T 1.480(13) .
C2T H2T1 0.9900 .
C2T H2T2 0.9900 .
C3T C4T 1.424(13) .
C3T H3T1 0.9900 .
C3T H3T2 0.9900 .
C4T H4T1 0.9900 .
C4T H4T2 0.9900 .
C2T' C3T' 1.458(13) .
C2T' H2T3 0.9900 .
C2T' H2T4 0.9900 .
C3T' C4T' 1.438(19) .
C3T' H3T3 0.9900 .
C3T' H3T4 0.9900 .
C4T' H4T3 0.9900 .
C4T' H4T4 0.9900 .
O1S C4S 1.313(13) .
O1S C1S 1.912(15) .
C1S C2S 1.49(2) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
C2S C3S 1.48(2) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C3S C4S 1.269(14) .
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
C4S H4S1 0.9900 .
C4S H4S2 0.9900 .
C2S' H2S3 0.9900 .
C2S' H2S4 0.9900 .
