#------------------------------------------------------------------------------
#$Date: 2019-11-24 08:11:58 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237248 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/80/4088082.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_4088082
loop_
_publ_author_name
'Bienfait, André M.'
'Wolf, Benjamin M.'
'Törnroos, Karl W.'
'Anwander, Reiner'
_publ_section_title
;
 Ln(II)/Pb(II)--Ln(III)/Pb(0) Redox Approach toward Rare-Earth-Metal
 Half-Sandwich Complexes
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5734
_journal_paper_doi               10.1021/acs.organomet.5b00837
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C48 H84 Al2 Sm2, 4(C7 H8)'
_chemical_formula_sum            'C76 H116 Al2 Sm2'
_chemical_formula_weight         1384.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                106.392(2)
_cell_angle_beta                 100.659(2)
_cell_angle_gamma                111.773(2)
_cell_formula_units_Z            1
_cell_length_a                   11.1956(15)
_cell_length_b                   12.6663(16)
_cell_length_c                   15.014(3)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      28.76
_cell_measurement_theta_min      2.53
_cell_volume                     1793.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27211
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.818
_diffrn_reflns_theta_min         1.875
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    1.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/3
_exptl_crystal_colour            orange/yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       'melted block'
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.897
_exptl_crystal_size_mid          0.566
_exptl_crystal_size_min          0.296
_exptl_transmission_factor_max   0.4315
_exptl_transmission_factor_min   0.2273
_refine_diff_density_max         4.646
_refine_diff_density_min         -1.648
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         9265
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0354P)²+8.9798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1277
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8855
_reflns_number_total             9265
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om5b00837_si_002.cif
_cod_data_source_block           Compound7a
_cod_database_code               4088082
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.313
_shelx_estimated_absorpt_t_max   0.636
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Sm1 Sm 0.23199(2) 0.20731(2) 0.34026(2) 0.01979(7) Uani 1 1 d . .
Al1 Al 0.28280(12) 0.60622(11) 0.52047(10) 0.0214(2) Uani 1 1 d . .
C1 C 0.2515(4) 0.4336(4) 0.4414(3) 0.0232(8) Uani 1 1 d D .
H1A H 0.310(4) 0.443(5) 0.401(3) 0.035 Uiso 1 1 d D U
H1B H 0.157(2) 0.390(5) 0.403(3) 0.035 Uiso 1 1 d D U
H1C H 0.277(4) 0.399(5) 0.488(3) 0.035 Uiso 1 1 d D U
C2 C 0.2368(5) 0.6820(4) 0.4284(4) 0.0322(10) Uani 1 1 d . .
H2A H 0.2564 0.7670 0.4658 0.048 Uiso 1 1 calc R U
H2B H 0.1400 0.6347 0.3896 0.048 Uiso 1 1 calc R U
H2C H 0.2914 0.6818 0.3843 0.048 Uiso 1 1 calc R U
C3 C 0.1856(5) 0.6039(5) 0.6183(4) 0.0388(12) Uani 1 1 d . .
H3A H 0.0883 0.5496 0.5846 0.058 Uiso 1 1 calc R U
H3B H 0.1992 0.6874 0.6539 0.058 Uiso 1 1 calc R U
H3C H 0.2214 0.5734 0.6648 0.058 Uiso 1 1 calc R U
C4 C 0.4883(4) 0.6885(4) 0.5880(3) 0.0247(8) Uani 1 1 d D .
H4A H 0.507(6) 0.640(4) 0.625(3) 0.037 Uiso 1 1 d D U
H4B H 0.523(6) 0.774(2) 0.633(3) 0.037 Uiso 1 1 d D U
H4C H 0.532(5) 0.684(4) 0.537(3) 0.037 Uiso 1 1 d D U
C5 C 0.2443(5) 0.1754(4) 0.5121(4) 0.0271(9) Uani 1 1 d . .
C6 C 0.2636(5) 0.0798(4) 0.4511(3) 0.0254(8) Uani 1 1 d . .
C7 C 0.1400(5) -0.0018(4) 0.3730(4) 0.0288(9) Uani 1 1 d . .
C8 C 0.0445(5) 0.0448(5) 0.3864(4) 0.0339(11) Uani 1 1 d . .
C9 C 0.1088(5) 0.1541(5) 0.4717(4) 0.0332(10) Uani 1 1 d . .
C10 C 0.0379(8) 0.2244(7) 0.5166(7) 0.060(2) Uani 1 1 d . .
H10A H -0.0151 0.2390 0.4658 0.090 Uiso 1 1 calc R U
H10B H 0.1056 0.3034 0.5682 0.090 Uiso 1 1 calc R U
H10C H -0.0231 0.1764 0.5449 0.090 Uiso 1 1 calc R U
C11 C -0.1077(5) -0.0207(6) 0.3303(6) 0.0509(17) Uani 1 1 d . .
H11A H -0.1328 0.0325 0.3027 0.076 Uiso 1 1 calc R U
H11B H -0.1585 -0.0389 0.3750 0.076 Uiso 1 1 calc R U
H11C H -0.1295 -0.0976 0.2770 0.076 Uiso 1 1 calc R U
C12 C 0.1157(7) -0.1219(5) 0.2982(4) 0.0440(14) Uani 1 1 d . .
H12A H 0.1873 -0.1073 0.2676 0.066 Uiso 1 1 calc R U
H12B H 0.0270 -0.1577 0.2477 0.066 Uiso 1 1 calc R U
H12C H 0.1170 -0.1789 0.3305 0.066 Uiso 1 1 calc R U
C13 C 0.3864(5) 0.0571(5) 0.4704(4) 0.0377(11) Uani 1 1 d . .
H13A H 0.3997 0.0222 0.4081 0.057 Uiso 1 1 calc R U
H13B H 0.3730 -0.0009 0.5036 0.057 Uiso 1 1 calc R U
H13C H 0.4668 0.1350 0.5123 0.057 Uiso 1 1 calc R U
C14 C 0.3456(6) 0.2742(5) 0.6092(4) 0.0397(12) Uani 1 1 d . .
H14A H 0.4381 0.2954 0.6067 0.060 Uiso 1 1 calc R U
H14B H 0.3342 0.2437 0.6617 0.060 Uiso 1 1 calc R U
H14C H 0.3301 0.3475 0.6221 0.060 Uiso 1 1 calc R U
C15 C 0.0726(5) 0.0943(4) 0.1508(3) 0.0267(9) Uani 1 1 d . .
C16 C 0.0935(6) 0.2192(5) 0.1800(4) 0.0324(10) Uani 1 1 d . .
C17 C 0.2299(7) 0.2933(5) 0.1938(4) 0.0431(14) Uani 1 1 d . .
C18 C 0.2951(6) 0.2177(6) 0.1749(4) 0.0426(13) Uani 1 1 d . .
C19 C 0.1995(5) 0.0953(5) 0.1491(3) 0.0324(10) Uani 1 1 d . .
C20 C 0.2228(7) -0.0168(7) 0.1116(4) 0.0523(17) Uani 1 1 d . .
H20A H 0.3059 -0.0055 0.1568 0.078 Uiso 1 1 calc R U
H20B H 0.2325 -0.0278 0.0465 0.078 Uiso 1 1 calc R U
H20C H 0.1452 -0.0897 0.1071 0.078 Uiso 1 1 calc R U
C21 C 0.4388(7) 0.2556(10) 0.1697(5) 0.081(3) Uani 1 1 d . .
H21A H 0.4753 0.2035 0.1899 0.122 Uiso 1 1 calc R U
H21B H 0.4968 0.3419 0.2136 0.122 Uiso 1 1 calc R U
H21C H 0.4368 0.2456 0.1022 0.122 Uiso 1 1 calc R U
C22 C 0.2953(11) 0.4299(6) 0.2152(5) 0.080(3) Uani 1 1 d . .
H22A H 0.3855 0.4697 0.2648 0.119 Uiso 1 1 calc R U
H22B H 0.2383 0.4660 0.2399 0.119 Uiso 1 1 calc R U
H22C H 0.3043 0.4425 0.1549 0.119 Uiso 1 1 calc R U
C23 C -0.0155(8) 0.2606(7) 0.1843(5) 0.0562(18) Uani 1 1 d . .
H23A H -0.0816 0.2099 0.2081 0.084 Uiso 1 1 calc R U
H23B H -0.0618 0.2518 0.1186 0.084 Uiso 1 1 calc R U
H23C H 0.0255 0.3471 0.2291 0.084 Uiso 1 1 calc R U
C24 C -0.0610(5) -0.0178(5) 0.1127(4) 0.0410(12) Uani 1 1 d . .
H24A H -0.1278 0.0040 0.1366 0.061 Uiso 1 1 calc R U
H24B H -0.0505 -0.0800 0.1357 0.061 Uiso 1 1 calc R U
H24C H -0.0925 -0.0512 0.0408 0.061 Uiso 1 1 calc R U
C25 C 0.7605(10) 0.5619(7) 0.1590(7) 0.073(3) Uani 1 1 d . .
H25A H 0.6958 0.5403 0.1917 0.088 Uiso 1 1 calc R U
C26 C 0.7459(8) 0.6233(7) 0.0992(7) 0.071(3) Uani 1 1 d . .
C27 C 0.8444(9) 0.6510(6) 0.0504(5) 0.062(2) Uani 1 1 d . .
H27A H 0.8396 0.6932 0.0077 0.074 Uiso 1 1 calc R U
C28 C 0.9457(8) 0.6163(6) 0.0656(5) 0.0561(18) Uani 1 1 d . .
H28A H 1.0112 0.6345 0.0330 0.067 Uiso 1 1 calc R U
C29 C 0.9541(8) 0.5574(6) 0.1256(5) 0.0538(16) Uani 1 1 d . .
H29A H 1.0255 0.5341 0.1347 0.065 Uiso 1 1 calc R U
C30 C 0.8643(11) 0.5305(8) 0.1732(6) 0.069(2) Uani 1 1 d . .
H30A H 0.8728 0.4898 0.2165 0.082 Uiso 1 1 calc R U
C31 C 0.6349(11) 0.6638(10) 0.0835(11) 0.152(8) Uani 1 1 d . .
H31A H 0.6454 0.7060 0.0377 0.229 Uiso 1 1 calc R U
H31B H 0.5458 0.5916 0.0561 0.229 Uiso 1 1 calc R U
H31C H 0.6416 0.7202 0.1464 0.229 Uiso 1 1 calc R U
C32 C 0.5439(12) 0.9462(14) 0.0966(11) 0.118(5) Uani 1 1 d . .
H32A H 0.5694 0.9645 0.0438 0.142 Uiso 1 1 calc R U
C33 C 0.4458(12) 0.8300(12) 0.0702(7) 0.086(3) Uani 1 1 d . .
H33A H 0.3997 0.7709 0.0048 0.103 Uiso 1 1 calc R U
C34 C 0.4220(9) 0.8094(8) 0.1566(8) 0.085(3) Uani 1 1 d . .
C35 C 0.4935(11) 0.9027(10) 0.2458(6) 0.094(4) Uani 1 1 d . .
H35A H 0.4770 0.8838 0.3006 0.113 Uiso 1 1 calc R U
C36 C 0.5863(11) 1.0203(12) 0.2667(11) 0.104(4) Uani 1 1 d . .
H36A H 0.6292 1.0820 0.3312 0.125 Uiso 1 1 calc R U
C37 C 0.6116(10) 1.0406(13) 0.1855(12) 0.117(5) Uani 1 1 d . .
H37A H 0.6751 1.1191 0.1914 0.140 Uiso 1 1 calc R U
C38 C 0.3332(12) 0.6985(12) 0.1439(14) 0.142(7) Uani 1 1 d . .
H38A H 0.2940 0.6464 0.0737 0.213 Uiso 1 1 calc R U
H38B H 0.3788 0.6623 0.1789 0.213 Uiso 1 1 calc R U
H38C H 0.2606 0.7046 0.1696 0.213 Uiso 1 1 calc R U
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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C16 Sm1 C7 119.81(15) . .
C16 Sm1 C6 150.40(15) . .
C7 Sm1 C6 30.62(13) . .
C16 Sm1 C15 30.85(14) . .
C7 Sm1 C15 92.96(14) . .
C6 Sm1 C15 121.87(14) . .
C16 Sm1 C8 105.66(16) . .
C7 Sm1 C8 30.58(15) . .
C6 Sm1 C8 50.26(14) . .
C15 Sm1 C8 90.03(16) . .
C16 Sm1 C19 50.36(15) . .
C7 Sm1 C19 95.04(16) . .
C6 Sm1 C19 114.25(15) . .
C15 Sm1 C19 30.52(14) . .
C8 Sm1 C19 107.11(17) . .
C16 Sm1 C9 119.80(16) . .
C7 Sm1 C9 50.42(15) . .
C6 Sm1 C9 50.19(14) . .
C15 Sm1 C9 115.91(16) . .
C8 Sm1 C9 30.32(17) . .
C19 Sm1 C9 137.31(17) . .
C16 Sm1 C5 150.08(16) . .
C7 Sm1 C5 50.38(14) . .
C6 Sm1 C5 30.33(13) . .
C15 Sm1 C5 139.63(14) . .
C8 Sm1 C5 50.08(15) . .
C19 Sm1 C5 143.79(15) . .
C9 Sm1 C5 30.33(15) . .
C16 Sm1 C17 30.08(18) . .
C7 Sm1 C17 142.14(15) . .
C6 Sm1 C17 162.09(18) . .
C15 Sm1 C17 50.08(15) . .
C8 Sm1 C17 135.60(17) . .
C19 Sm1 C17 49.70(17) . .
C9 Sm1 C17 145.67(19) . .
C5 Sm1 C17 166.51(15) . .
C16 Sm1 C18 49.79(18) . .
C7 Sm1 C18 122.71(18) . .
C6 Sm1 C18 132.28(18) . .
C15 Sm1 C18 49.93(15) . .
C8 Sm1 C18 136.74(17) . .
C19 Sm1 C18 29.98(16) . .
C9 Sm1 C18 165.78(17) . .
C5 Sm1 C18 159.32(18) . .
C17 Sm1 C18 29.9(2) . .
C16 Sm1 C1 86.19(14) . .
C7 Sm1 C1 130.18(15) . .
C6 Sm1 C1 114.78(13) . .
C15 Sm1 C1 116.27(13) . .
C8 Sm1 C1 105.90(15) . .
C19 Sm1 C1 130.88(15) . .
C9 Sm1 C1 80.02(14) . .
C5 Sm1 C1 85.22(13) . .
C17 Sm1 C1 81.35(15) . .
C18 Sm1 C1 106.68(17) . .
C16 Sm1 C4 123.74(16) . 2_666
C7 Sm1 C4 106.22(14) . 2_666
C6 Sm1 C4 79.82(14) . 2_666
C15 Sm1 C4 127.39(14) . 2_666
C8 Sm1 C4 129.67(14) . 2_666
C19 Sm1 C4 98.03(14) . 2_666
C9 Sm1 C4 113.94(15) . 2_666
C5 Sm1 C4 84.48(14) . 2_666
C17 Sm1 C4 93.76(17) . 2_666
C18 Sm1 C4 79.29(15) . 2_666
C1 Sm1 C4 87.69(13) . 2_666
C16 Sm1 H1A 80.0(9) . .
C7 Sm1 H1A 149.3(6) . .
C6 Sm1 H1A 126.8(9) . .
C15 Sm1 H1A 110.6(9) . .
C8 Sm1 H1A 126.5(4) . .
C19 Sm1 H1A 115.3(7) . .
C9 Sm1 H1A 100.2(5) . .
C5 Sm1 H1A 100.3(7) . .
C17 Sm1 H1A 66.4(8) . .
C18 Sm1 H1A 87.9(6) . .
C1 Sm1 H1A 20.7(4) . .
C4 Sm1 H1A 75.4(8) 2_666 .
C16 Sm1 H1C 106.4(5) . .
C7 Sm1 H1C 113.3(6) . .
C6 Sm1 H1C 94.2(4) . .
C15 Sm1 H1C 135.3(6) . .
C8 Sm1 H1C 95.2(9) . .
C19 Sm1 H1C 151.0(5) . .
C9 Sm1 H1C 65.9(8) . .
C5 Sm1 H1C 65.2(5) . .
C17 Sm1 H1C 101.3(5) . .
C18 Sm1 H1C 123.8(7) . .
C1 Sm1 H1C 20.8(4) . .
C4 Sm1 H1C 80.7(9) 2_666 .
H1A Sm1 H1C 36.1(6) . .
C3 Al1 C2 115.0(2) . .
C3 Al1 C1 110.8(2) . .
C2 Al1 C1 108.9(2) . .
C3 Al1 C4 110.9(2) . .
C2 Al1 C4 110.0(2) . .
C1 Al1 C4 100.31(18) . .
Al1 C1 Sm1 175.3(2) . .
Al1 C1 H1A 106(3) . .
Sm1 C1 H1A 71(3) . .
Al1 C1 H1B 106(3) . .
Sm1 C1 H1B 79(3) . .
H1A C1 H1B 112(3) . .
Al1 C1 H1C 108(3) . .
Sm1 C1 H1C 70(3) . .
H1A C1 H1C 111(2) . .
H1B C1 H1C 113(3) . .
Al1 C2 H2A 109.5 . .
Al1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
Al1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
Al1 C3 H3A 109.5 . .
Al1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
Al1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
Al1 C4 Sm1 174.0(2) . 2_666
Al1 C4 H4A 107(3) . .
Sm1 C4 H4A 76(3) 2_666 .
Al1 C4 H4B 113(3) . .
Sm1 C4 H4B 71(3) 2_666 .
H4A C4 H4B 109(2) . .
Al1 C4 H4C 108(3) . .
Sm1 C4 H4C 66(3) 2_666 .
H4A C4 H4C 109(2) . .
H4B C4 H4C 110(3) . .
C6 C5 C9 108.0(4) . .
C6 C5 C14 125.5(5) . .
C9 C5 C14 126.2(5) . .
C6 C5 Sm1 74.1(3) . .
C9 C5 Sm1 74.7(3) . .
C14 C5 Sm1 122.4(3) . .
C5 C6 C7 108.4(4) . .
C5 C6 C13 126.7(4) . .
C7 C6 C13 124.5(4) . .
C5 C6 Sm1 75.6(3) . .
C7 C6 Sm1 74.6(2) . .
C13 C6 Sm1 121.7(3) . .
C8 C7 C6 107.3(4) . .
C8 C7 C12 128.1(5) . .
C6 C7 C12 124.3(5) . .
C8 C7 Sm1 75.0(3) . .
C6 C7 Sm1 74.8(2) . .
C12 C7 Sm1 121.2(4) . .
C9 C8 C7 108.4(4) . .
C9 C8 C11 124.2(5) . .
C7 C8 C11 126.6(5) . .
C9 C8 Sm1 75.3(3) . .
C7 C8 Sm1 74.4(3) . .
C11 C8 Sm1 124.3(3) . .
C8 C9 C5 107.9(4) . .
C8 C9 C10 124.7(5) . .
C5 C9 C10 127.0(6) . .
C8 C9 Sm1 74.4(3) . .
C5 C9 Sm1 75.0(3) . .
C10 C9 Sm1 122.4(3) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C7 C12 H12A 109.5 . .
C7 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C7 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C6 C13 H13A 109.5 . .
C6 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C6 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C5 C14 H14A 109.5 . .
C5 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C5 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C19 C15 C16 107.1(4) . .
C19 C15 C24 125.7(5) . .
C16 C15 C24 126.5(5) . .
C19 C15 Sm1 75.2(3) . .
C16 C15 Sm1 74.3(3) . .
C24 C15 Sm1 124.0(3) . .
C17 C16 C15 107.8(5) . .
C17 C16 C23 126.4(6) . .
C15 C16 C23 125.4(5) . .
C17 C16 Sm1 76.1(3) . .
C15 C16 Sm1 74.9(3) . .
C23 C16 Sm1 120.0(4) . .
C16 C17 C18 108.6(5) . .
C16 C17 C22 126.7(7) . .
C18 C17 C22 124.5(7) . .
C16 C17 Sm1 73.8(3) . .
C18 C17 Sm1 75.5(3) . .
C22 C17 Sm1 121.6(4) . .
C17 C18 C19 108.3(5) . .
C17 C18 C21 127.1(7) . .
C19 C18 C21 124.2(7) . .
C17 C18 Sm1 74.6(3) . .
C19 C18 Sm1 74.1(3) . .
C21 C18 Sm1 123.3(4) . .
C18 C19 C15 108.2(5) . .
C18 C19 C20 125.5(5) . .
C15 C19 C20 125.8(5) . .
C18 C19 Sm1 75.9(3) . .
C15 C19 Sm1 74.3(3) . .
C20 C19 Sm1 122.7(4) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C17 C22 H22A 109.5 . .
C17 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C17 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C16 C23 H23A 109.5 . .
C16 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C16 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C15 C24 H24A 109.5 . .
C15 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C15 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C30 C25 C26 122.4(8) . .
C30 C25 H25A 118.8 . .
C26 C25 H25A 118.8 . .
C25 C26 C27 116.2(7) . .
C25 C26 C31 124.4(12) . .
C27 C26 C31 119.3(11) . .
C28 C27 C26 119.5(7) . .
C28 C27 H27A 120.3 . .
C26 C27 H27A 120.3 . .
C29 C28 C27 121.0(7) . .
C29 C28 H28A 119.5 . .
C27 C28 H28A 119.5 . .
C28 C29 C30 121.4(7) . .
C28 C29 H29A 119.3 . .
C30 C29 H29A 119.3 . .
C29 C30 C25 119.4(7) . .
C29 C30 H30A 120.3 . .
C25 C30 H30A 120.3 . .
C26 C31 H31A 109.5 . .
C26 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C26 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C37 C32 C33 131.0(16) . .
C37 C32 H32A 114.5 . .
C33 C32 H32A 114.5 . .
C32 C33 C34 109.8(11) . .
C32 C33 H33A 125.1 . .
C34 C33 H33A 125.1 . .
C38 C34 C35 123.6(15) . .
C38 C34 C33 117.4(12) . .
C35 C34 C33 119.0(11) . .
C34 C35 C36 128.2(13) . .
C34 C35 H35A 115.9 . .
C36 C35 H35A 115.9 . .
C35 C36 C37 113.5(12) . .
C35 C36 H36A 123.3 . .
C37 C36 H36A 123.3 . .
C32 C37 C36 118.4(15) . .
C32 C37 H37A 120.8 . .
C36 C37 H37A 120.8 . .
C34 C38 H38A 109.5 . .
C34 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C34 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 C16 2.686(5) .
Sm1 C7 2.686(4) .
Sm1 C6 2.689(4) .
Sm1 C15 2.693(4) .
Sm1 C8 2.695(5) .
Sm1 C19 2.704(5) .
Sm1 C9 2.705(5) .
Sm1 C5 2.708(5) .
Sm1 C17 2.716(5) .
Sm1 C18 2.728(5) .
Sm1 C1 2.743(4) .
Sm1 C4 2.755(4) 2_666
Sm1 H1A 2.59(6) .
Sm1 H1C 2.59(6) .
Al1 C3 1.984(5) .
Al1 C2 1.988(5) .
Al1 C1 2.031(4) .
Al1 C4 2.042(4) .
C1 H1A 0.968(18) .
C1 H1B 0.959(18) .
C1 H1C 0.973(18) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 Sm1 2.755(4) 2_666
C4 H4A 0.981(18) .
C4 H4B 0.977(18) .
C4 H4C 0.979(18) .
C5 C6 1.412(6) .
C5 C9 1.416(7) .
C5 C14 1.511(7) .
C6 C7 1.419(6) .
C6 C13 1.500(6) .
C7 C8 1.419(7) .
C7 C12 1.505(7) .
C8 C9 1.412(8) .
C8 C11 1.526(7) .
C9 C10 1.503(7) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C19 1.421(6) .
C15 C16 1.431(6) .
C15 C24 1.494(7) .
C16 C17 1.402(8) .
C16 C23 1.502(8) .
C17 C18 1.405(9) .
C17 C22 1.514(8) .
C18 C19 1.405(8) .
C18 C21 1.524(9) .
C19 C20 1.510(7) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C30 1.361(12) .
C25 C26 1.368(13) .
C25 H25A 0.9500 .
C26 C27 1.426(13) .
C26 C31 1.515(11) .
C27 C28 1.364(12) .
C27 H27A 0.9500 .
C28 C29 1.332(10) .
C28 H28A 0.9500 .
C29 C30 1.337(11) .
C29 H29A 0.9500 .
C30 H30A 0.9500 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C37 1.356(17) .
C32 C33 1.356(18) .
C32 H32A 0.9500 .
C33 C34 1.445(16) .
C33 H33A 0.9500 .
C34 C38 1.319(15) .
C34 C35 1.356(12) .
C35 C36 1.365(17) .
C35 H35A 0.9500 .
C36 C37 1.37(2) .
C36 H36A 0.9500 .
C37 H37A 0.9500 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
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
C9 C5 C6 C7 -0.4(5)
C14 C5 C6 C7 173.2(4)
Sm1 C5 C6 C7 -68.0(3)
C9 C5 C6 C13 -173.3(5)
C14 C5 C6 C13 0.3(8)
Sm1 C5 C6 C13 119.1(5)
C9 C5 C6 Sm1 67.6(3)
C14 C5 C6 Sm1 -118.8(4)
C5 C6 C7 C8 0.1(5)
C13 C6 C7 C8 173.2(5)
Sm1 C6 C7 C8 -68.6(3)
C5 C6 C7 C12 -173.7(5)
C13 C6 C7 C12 -0.6(8)
Sm1 C6 C7 C12 117.6(5)
C5 C6 C7 Sm1 68.7(3)
C13 C6 C7 Sm1 -118.2(5)
C6 C7 C8 C9 0.2(5)
C12 C7 C8 C9 173.7(5)
Sm1 C7 C8 C9 -68.2(3)
C6 C7 C8 C11 -170.2(5)
C12 C7 C8 C11 3.3(9)
Sm1 C7 C8 C11 121.4(5)
C6 C7 C8 Sm1 68.4(3)
C12 C7 C8 Sm1 -118.1(5)
C7 C8 C9 C5 -0.5(5)
C11 C8 C9 C5 170.2(5)
Sm1 C8 C9 C5 -68.1(3)
C7 C8 C9 C10 -173.5(5)
C11 C8 C9 C10 -2.8(8)
Sm1 C8 C9 C10 118.9(5)
C7 C8 C9 Sm1 67.6(3)
C11 C8 C9 Sm1 -121.7(5)
C6 C5 C9 C8 0.6(5)
C14 C5 C9 C8 -173.0(4)
Sm1 C5 C9 C8 67.7(3)
C6 C5 C9 C10 173.4(5)
C14 C5 C9 C10 -0.2(8)
Sm1 C5 C9 C10 -119.5(5)
C6 C5 C9 Sm1 -67.2(3)
C14 C5 C9 Sm1 119.3(5)
C19 C15 C16 C17 1.0(5)
C24 C15 C16 C17 -169.4(5)
Sm1 C15 C16 C17 69.7(3)
C19 C15 C16 C23 175.1(5)
C24 C15 C16 C23 4.7(8)
Sm1 C15 C16 C23 -116.3(5)
C19 C15 C16 Sm1 -68.6(3)
C24 C15 C16 Sm1 121.0(5)
C15 C16 C17 C18 -0.6(6)
C23 C16 C17 C18 -174.7(5)
Sm1 C16 C17 C18 68.1(4)
C15 C16 C17 C22 173.6(5)
C23 C16 C17 C22 -0.4(9)
Sm1 C16 C17 C22 -117.6(5)
C15 C16 C17 Sm1 -68.8(3)
C23 C16 C17 Sm1 117.2(5)
C16 C17 C18 C19 0.0(6)
C22 C17 C18 C19 -174.4(5)
Sm1 C17 C18 C19 67.0(4)
C16 C17 C18 C21 172.7(6)
C22 C17 C18 C21 -1.7(9)
Sm1 C17 C18 C21 -120.3(6)
C16 C17 C18 Sm1 -67.0(4)
C22 C17 C18 Sm1 118.6(5)
C17 C18 C19 C15 0.6(6)
C21 C18 C19 C15 -172.3(6)
Sm1 C18 C19 C15 67.9(4)
C17 C18 C19 C20 172.3(5)
C21 C18 C19 C20 -0.7(9)
Sm1 C18 C19 C20 -120.4(5)
C17 C18 C19 Sm1 -67.3(4)
C21 C18 C19 Sm1 119.7(6)
C16 C15 C19 C18 -1.0(6)
C24 C15 C19 C18 169.5(5)
Sm1 C15 C19 C18 -69.1(4)
C16 C15 C19 C20 -172.6(5)
C24 C15 C19 C20 -2.1(8)
Sm1 C15 C19 C20 119.3(6)
C16 C15 C19 Sm1 68.0(3)
C24 C15 C19 Sm1 -121.5(5)
C30 C25 C26 C27 1.2(12)
C30 C25 C26 C31 -178.0(8)
C25 C26 C27 C28 -0.3(10)
C31 C26 C27 C28 179.0(6)
C26 C27 C28 C29 -0.2(10)
C27 C28 C29 C30 -0.2(11)
C28 C29 C30 C25 1.1(13)
C26 C25 C30 C29 -1.7(13)
C37 C32 C33 C34 -4.2(15)
C32 C33 C34 C38 -177.2(9)
C32 C33 C34 C35 1.2(11)
C38 C34 C35 C36 -179.3(9)
C33 C34 C35 C36 2.4(12)
C34 C35 C36 C37 -3.2(13)
C33 C32 C37 C36 3.4(17)
C35 C36 C37 C32 0.5(13)
