#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:54:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179268 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/88/4318889.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_4318889
loop_
_publ_author_name
'Garth R. Giesbrecht'
'John C. Gordon'
'David L. Clark'
'Brian L. Scott'
'John G. Watkin'
'Kenneth J. Young'
_publ_section_title
;
 Salt-Free Synthesis of Samarium-Aluminum Mixed-Metal Alkoxides: X-ray
 Crystal Structures of
 {[(i-Pr-O)(i-Bu)Al(μ-O-i-Pr)2Sm(O-i-Pr)(HO-i-Pr)](μ-O-i-Pr)}2,
 [(THF)2Sm(O-t-Bu)2(μ-O-t-Bu)2Al(i-Bu)2], Sm(OAr)3(THF)3 (Ar =
 2,4,6-Me3C6H2), [Nd(μ-OAr)(OAr)2(py)2]2 (Ar = 2,4,6-Me3C6H2), and
 (ArO)3Sm[(μ-O-t-Bu)2Al2(O-t-Bu)4] (Ar = 2,6-i-Pr2C6H3)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6372
_journal_page_last               6379
_journal_paper_doi               10.1021/ic0203116
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C60 H105 Al2 O9 Sm'
_chemical_formula_weight         1174.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.2160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0960(7)
_cell_length_b                   27.3037(15)
_cell_length_c                   16.7893(9)
_cell_measurement_temperature    203(2)
_cell_volume                     6456.9(6)
_computing_cell_refinement       'SAINT 4.05 (Bruker, 1996)'
_computing_data_collection       'SMART 4.210 (Bruker, 1996)'
_computing_data_reduction        'SAINT 4.05 (Bruker, 1996)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker P4/CCD'
_diffrn_measurement_method       '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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1218
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8915
_diffrn_reflns_theta_full        23.34
_diffrn_reflns_theta_max         23.34
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        '< 2'
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.8198
_exptl_absorpt_correction_T_min  0.7631
_exptl_absorpt_process_details   'DIFABS (Walker and Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2500
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.369
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.676
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         8915
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.678
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.0979
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0332P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1753
_reflns_number_gt                5802
_reflns_number_total             8915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0203116_5.cif
_cod_data_source_block           ccd263d
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4318889
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.71836(5) 0.16213(2) 0.77965(3) 0.0358(2) Uani 1 1 d . . .
Al1 Al 0.7506(3) 0.12017(11) 0.96974(17) 0.0334(9) Uani 1 1 d . . .
Al2 Al 0.7521(2) 0.08201(11) 1.12252(17) 0.0328(9) Uani 1 1 d . . .
O1 O 0.7151(5) 0.2385(2) 0.7409(4) 0.038(2) Uani 1 1 d . . .
O2 O 0.5782(7) 0.1385(3) 0.7422(4) 0.052(2) Uani 1 1 d . . .
O3 O 0.8148(6) 0.1287(3) 0.7016(4) 0.050(2) Uani 1 1 d . . .
O4 O 0.7544(5) 0.0913(2) 0.8783(3) 0.037(2) Uani 1 1 d . . .
O5 O 0.7362(5) 0.1785(2) 0.9303(3) 0.0344(19) Uani 1 1 d . . .
O6 O 0.6667(5) 0.0980(2) 1.0408(4) 0.0322(18) Uani 1 1 d . . .
O7 O 0.8348(5) 0.1063(2) 1.0484(4) 0.0291(18) Uani 1 1 d . . .
O8 O 0.7714(6) 0.0223(2) 1.1327(4) 0.048(2) Uani 1 1 d . . .
O9 O 0.7347(6) 0.1206(3) 1.1969(4) 0.048(2) Uani 1 1 d . . .
C1 C 0.7171(8) 0.2744(4) 0.6865(6) 0.037(3) Uani 1 1 d . . .
C2 C 0.7400(9) 0.3239(4) 0.7086(7) 0.046(3) Uani 1 1 d . . .
C3 C 0.7497(9) 0.3589(4) 0.6484(8) 0.051(4) Uani 1 1 d . . .
H3 H 0.7653 0.3909 0.6627 0.062 Uiso 1 1 calc R . .
C4 C 0.7372(10) 0.3478(5) 0.5713(8) 0.064(4) Uani 1 1 d . . .
H4 H 0.7470 0.3716 0.5328 0.077 Uiso 1 1 calc R . .
C5 C 0.7099(9) 0.3015(5) 0.5486(7) 0.056(4) Uani 1 1 d . . .
H5 H 0.6980 0.2947 0.4948 0.067 Uiso 1 1 calc R . .
C6 C 0.6998(9) 0.2646(4) 0.6043(7) 0.049(3) Uani 1 1 d . . .
C7 C 0.7525(12) 0.3379(5) 0.7927(7) 0.074(5) Uani 1 1 d . . .
H7 H 0.7505 0.3076 0.8240 0.089 Uiso 1 1 calc R . .
C8 C 0.6657(13) 0.3695(5) 0.8159(8) 0.106(7) Uani 1 1 d . . .
H8A H 0.6725 0.3785 0.8711 0.159 Uiso 1 1 calc R . .
H8B H 0.6084 0.3508 0.8074 0.159 Uiso 1 1 calc R . .
H8C H 0.6626 0.3984 0.7835 0.159 Uiso 1 1 calc R . .
C9 C 0.8432(13) 0.3640(6) 0.8173(10) 0.119(7) Uani 1 1 d . . .
H9A H 0.8437 0.3707 0.8734 0.179 Uiso 1 1 calc R . .
H9B H 0.8470 0.3943 0.7885 0.179 Uiso 1 1 calc R . .
H9C H 0.8965 0.3438 0.8056 0.179 Uiso 1 1 calc R . .
C10 C 0.6649(10) 0.2147(4) 0.5762(7) 0.049(3) Uani 1 1 d . . .
H10 H 0.6617 0.1941 0.6238 0.059 Uiso 1 1 calc R . .
C11 C 0.7331(11) 0.1902(5) 0.5218(9) 0.096(5) Uani 1 1 d . . .
H11A H 0.7949 0.1886 0.5477 0.144 Uiso 1 1 calc R . .
H11B H 0.7364 0.2086 0.4733 0.144 Uiso 1 1 calc R . .
H11C H 0.7113 0.1576 0.5098 0.144 Uiso 1 1 calc R . .
C12 C 0.5648(10) 0.2171(5) 0.5389(9) 0.088(5) Uani 1 1 d . . .
H12A H 0.5231 0.2320 0.5758 0.131 Uiso 1 1 calc R . .
H12B H 0.5430 0.1846 0.5266 0.131 Uiso 1 1 calc R . .
H12C H 0.5651 0.2362 0.4910 0.131 Uiso 1 1 calc R . .
C13 C 0.4898(12) 0.1399(5) 0.7104(7) 0.056(4) Uani 1 1 d . . .
C14 C 0.4613(12) 0.1104(5) 0.6502(8) 0.065(4) Uani 1 1 d . . .
C15 C 0.3711(17) 0.1119(6) 0.6158(10) 0.111(8) Uani 1 1 d . . .
H15 H 0.3535 0.0922 0.5725 0.134 Uiso 1 1 calc R . .
C16 C 0.3075(14) 0.1443(6) 0.6494(13) 0.113(8) Uani 1 1 d . . .
H16 H 0.2458 0.1460 0.6278 0.135 Uiso 1 1 calc R . .
C17 C 0.3309(12) 0.1721(5) 0.7096(10) 0.085(5) Uani 1 1 d . . .
H17 H 0.2860 0.1933 0.7296 0.103 Uiso 1 1 calc R . .
C18 C 0.4219(11) 0.1709(5) 0.7450(8) 0.057(4) Uani 1 1 d . . .
C19 C 0.5307(12) 0.0730(6) 0.6135(8) 0.086(5) Uani 1 1 d . . .
H19 H 0.5954 0.0826 0.6304 0.103 Uiso 1 1 calc R . .
C20 C 0.5264(16) 0.0709(7) 0.5218(10) 0.168(10) Uani 1 1 d . . .
H20A H 0.5388 0.1029 0.5008 0.251 Uiso 1 1 calc R . .
H20B H 0.4644 0.0603 0.5034 0.251 Uiso 1 1 calc R . .
H20C H 0.5732 0.0483 0.5040 0.251 Uiso 1 1 calc R . .
C21 C 0.5137(11) 0.0219(5) 0.6459(9) 0.094(5) Uani 1 1 d . . .
H21A H 0.5578 -0.0006 0.6236 0.141 Uiso 1 1 calc R . .
H21B H 0.4500 0.0118 0.6318 0.141 Uiso 1 1 calc R . .
H21C H 0.5226 0.0222 0.7029 0.141 Uiso 1 1 calc R . .
C22 C 0.4497(9) 0.2043(5) 0.8136(8) 0.056(4) Uani 1 1 d . . .
H22 H 0.5091 0.1918 0.8381 0.067 Uiso 1 1 calc R . .
C23 C 0.4699(9) 0.2564(4) 0.7817(8) 0.065(4) Uani 1 1 d . . .
H23A H 0.4879 0.2775 0.8255 0.098 Uiso 1 1 calc R . .
H23B H 0.4137 0.2690 0.7548 0.098 Uiso 1 1 calc R . .
H23C H 0.5205 0.2549 0.7451 0.098 Uiso 1 1 calc R . .
C24 C 0.3784(11) 0.2074(6) 0.8781(9) 0.103(6) Uani 1 1 d . . .
H24A H 0.4017 0.2291 0.9194 0.154 Uiso 1 1 calc R . .
H24B H 0.3688 0.1754 0.9001 0.154 Uiso 1 1 calc R . .
H24C H 0.3192 0.2196 0.8559 0.154 Uiso 1 1 calc R . .
C25 C 0.8915(11) 0.1243(5) 0.6544(9) 0.075(5) Uani 1 1 d . . .
C26 C 0.8991(12) 0.0848(5) 0.6031(8) 0.073(5) Uani 1 1 d . . .
C27 C 0.9754(17) 0.0815(8) 0.5499(13) 0.163(10) Uani 1 1 d . . .
H27 H 0.9771 0.0575 0.5107 0.196 Uiso 1 1 calc R . .
C28 C 1.0473(19) 0.1164(10) 0.5598(19) 0.230(17) Uani 1 1 d . . .
H28 H 1.1019 0.1138 0.5307 0.276 Uiso 1 1 calc R . .
C29 C 1.0384(18) 0.1538(10) 0.6114(17) 0.245(18) Uani 1 1 d . . .
H29 H 1.0840 0.1785 0.6112 0.294 Uiso 1 1 calc R . .
C30 C 0.9675(12) 0.1582(8) 0.6636(13) 0.148(8) Uani 1 1 d U . .
C31 C 0.8191(11) 0.0481(5) 0.5860(9) 0.073(5) Uani 1 1 d . . .
H31 H 0.7648 0.0578 0.6172 0.088 Uiso 1 1 calc R . .
C32 C 0.8502(13) -0.0026(5) 0.6128(8) 0.106(6) Uani 1 1 d . . .
H32A H 0.8707 -0.0016 0.6680 0.158 Uiso 1 1 calc R . .
H32B H 0.9017 -0.0134 0.5814 0.158 Uiso 1 1 calc R . .
H32C H 0.7980 -0.0249 0.6060 0.158 Uiso 1 1 calc R . .
C33 C 0.7855(16) 0.0443(6) 0.4995(11) 0.164(10) Uani 1 1 d . . .
H33A H 0.7356 0.0204 0.4945 0.245 Uiso 1 1 calc R . .
H33B H 0.8375 0.0344 0.4679 0.245 Uiso 1 1 calc R . .
H33C H 0.7620 0.0755 0.4814 0.245 Uiso 1 1 calc R . .
C34 C 0.9611(13) 0.1946(9) 0.7326(15) 0.155(12) Uani 1 1 d . . .
H34 H 0.9011 0.1907 0.7595 0.186 Uiso 1 1 calc R . .
C36 C 1.0398(16) 0.1917(7) 0.7884(12) 0.154(9) Uiso 1 1 d . . .
H36A H 1.0329 0.2160 0.8292 0.231 Uiso 1 1 calc R . .
H36B H 1.0975 0.1974 0.7615 0.231 Uiso 1 1 calc R . .
H36C H 1.0417 0.1597 0.8122 0.231 Uiso 1 1 calc R . .
C37 C 0.9663(14) 0.2460(8) 0.6921(17) 0.199(14) Uani 1 1 d . . .
H37A H 0.9145 0.2494 0.6536 0.298 Uiso 1 1 calc R . .
H37B H 1.0253 0.2490 0.6658 0.298 Uiso 1 1 calc R . .
H37C H 0.9622 0.2711 0.7318 0.298 Uiso 1 1 calc R . .
C38 C 0.7676(10) 0.0393(4) 0.8554(6) 0.046(4) Uani 1 1 d . . .
C39 C 0.6940(10) 0.0275(4) 0.7901(6) 0.063(4) Uani 1 1 d . . .
H39A H 0.6316 0.0311 0.8104 0.094 Uiso 1 1 calc R . .
H39B H 0.7026 -0.0055 0.7723 0.094 Uiso 1 1 calc R . .
H39C H 0.7011 0.0496 0.7463 0.094 Uiso 1 1 calc R . .
C40 C 0.7562(10) 0.0068(4) 0.9293(6) 0.060(4) Uani 1 1 d . . .
H40A H 0.6927 0.0098 0.9474 0.091 Uiso 1 1 calc R . .
H40B H 0.8005 0.0171 0.9709 0.091 Uiso 1 1 calc R . .
H40C H 0.7683 -0.0267 0.9158 0.091 Uiso 1 1 calc R . .
C41 C 0.8682(9) 0.0343(4) 0.8274(7) 0.059(4) Uani 1 1 d . . .
H41A H 0.8758 0.0545 0.7813 0.088 Uiso 1 1 calc R . .
H41B H 0.8802 0.0007 0.8141 0.088 Uiso 1 1 calc R . .
H41C H 0.9122 0.0446 0.8692 0.088 Uiso 1 1 calc R . .
C42 C 0.7411(9) 0.2265(4) 0.9687(6) 0.038(3) Uani 1 1 d . . .
C43 C 0.8291(8) 0.2524(4) 0.9438(7) 0.049(3) Uani 1 1 d . . .
H43A H 0.8265 0.2566 0.8870 0.073 Uiso 1 1 calc R . .
H43B H 0.8839 0.2333 0.9593 0.073 Uiso 1 1 calc R . .
H43C H 0.8331 0.2839 0.9692 0.073 Uiso 1 1 calc R . .
C44 C 0.6515(9) 0.2538(4) 0.9420(6) 0.049(4) Uani 1 1 d . . .
H44A H 0.6499 0.2575 0.8851 0.074 Uiso 1 1 calc R . .
H44B H 0.6510 0.2854 0.9667 0.074 Uiso 1 1 calc R . .
H44C H 0.5968 0.2355 0.9572 0.074 Uiso 1 1 calc R . .
C45 C 0.7431(10) 0.2211(4) 1.0583(6) 0.060(4) Uani 1 1 d . . .
H45A H 0.7998 0.2040 1.0757 0.090 Uiso 1 1 calc R . .
H45B H 0.6886 0.2028 1.0737 0.090 Uiso 1 1 calc R . .
H45C H 0.7423 0.2529 1.0825 0.090 Uiso 1 1 calc R . .
C46 C 0.5624(9) 0.0974(4) 1.0398(7) 0.048(3) Uani 1 1 d . . .
C47 C 0.5257(9) 0.0928(5) 0.9534(8) 0.076(5) Uani 1 1 d . . .
H47A H 0.5415 0.1219 0.9246 0.115 Uiso 1 1 calc R . .
H47B H 0.4581 0.0887 0.9519 0.115 Uiso 1 1 calc R . .
H47C H 0.5546 0.0649 0.9292 0.115 Uiso 1 1 calc R . .
C48 C 0.5266(9) 0.1427(5) 1.0745(8) 0.066(4) Uani 1 1 d . . .
H48A H 0.5455 0.1701 1.0431 0.099 Uiso 1 1 calc R . .
H48B H 0.5522 0.1462 1.1280 0.099 Uiso 1 1 calc R . .
H48C H 0.4586 0.1414 1.0752 0.099 Uiso 1 1 calc R . .
C49 C 0.5346(8) 0.0521(4) 1.0829(8) 0.066(4) Uani 1 1 d . . .
H49A H 0.5593 0.0240 1.0564 0.100 Uiso 1 1 calc R . .
H49B H 0.4667 0.0500 1.0832 0.100 Uiso 1 1 calc R . .
H49C H 0.5601 0.0533 1.1367 0.100 Uiso 1 1 calc R . .
C50 C 0.9393(8) 0.1102(4) 1.0557(7) 0.045(3) Uani 1 1 d . . .
C51 C 0.9731(9) 0.1345(4) 0.9808(7) 0.056(4) Uani 1 1 d . . .
H51A H 0.9575 0.1142 0.9355 0.084 Uiso 1 1 calc R . .
H51B H 1.0407 0.1390 0.9853 0.084 Uiso 1 1 calc R . .
H51C H 0.9426 0.1658 0.9741 0.084 Uiso 1 1 calc R . .
C52 C 0.9812(10) 0.0607(5) 1.0677(9) 0.081(5) Uani 1 1 d . . .
H52A H 0.9658 0.0407 1.0220 0.122 Uiso 1 1 calc R . .
H52B H 0.9558 0.0459 1.1143 0.122 Uiso 1 1 calc R . .
H52C H 1.0489 0.0634 1.0746 0.122 Uiso 1 1 calc R . .
C53 C 0.9653(9) 0.1410(5) 1.1284(8) 0.088(5) Uani 1 1 d . . .
H53A H 0.9396 0.1734 1.1213 0.131 Uiso 1 1 calc R . .
H53B H 1.0331 0.1429 1.1351 0.131 Uiso 1 1 calc R . .
H53C H 0.9395 0.1263 1.1748 0.131 Uiso 1 1 calc R . .
C54 C 0.7782(10) -0.0221(4) 1.1753(7) 0.046(3) Uani 1 1 d . . .
C55 C 0.8438(13) -0.0158(6) 1.2474(10) 0.127(8) Uani 1 1 d . . .
H55A H 0.9053 -0.0059 1.2308 0.190 Uiso 1 1 calc R . .
H55B H 0.8490 -0.0462 1.2757 0.190 Uiso 1 1 calc R . .
H55C H 0.8188 0.0089 1.2816 0.190 Uiso 1 1 calc R . .
C56 C 0.8157(14) -0.0601(5) 1.1227(9) 0.135(9) Uani 1 1 d . . .
H56A H 0.8779 -0.0509 1.1069 0.203 Uiso 1 1 calc R . .
H56B H 0.7743 -0.0634 1.0763 0.203 Uiso 1 1 calc R . .
H56C H 0.8192 -0.0907 1.1507 0.203 Uiso 1 1 calc R . .
C57 C 0.6822(12) -0.0369(6) 1.2004(13) 0.150(9) Uani 1 1 d . . .
H57A H 0.6589 -0.0131 1.2368 0.224 Uiso 1 1 calc R . .
H57B H 0.6861 -0.0683 1.2262 0.224 Uiso 1 1 calc R . .
H57C H 0.6398 -0.0390 1.1544 0.224 Uiso 1 1 calc R . .
C58 C 0.7260(10) 0.1336(4) 1.2776(7) 0.040(3) Uani 1 1 d . . .
C59 C 0.6950(9) 0.1865(4) 1.2761(7) 0.055(4) Uani 1 1 d . . .
H59A H 0.6353 0.1894 1.2469 0.083 Uiso 1 1 calc R . .
H59B H 0.7418 0.2060 1.2507 0.083 Uiso 1 1 calc R . .
H59C H 0.6881 0.1979 1.3296 0.083 Uiso 1 1 calc R . .
C60 C 0.8176(9) 0.1271(4) 1.3238(7) 0.057(4) Uani 1 1 d . . .
H60A H 0.8344 0.0930 1.3248 0.086 Uiso 1 1 calc R . .
H60B H 0.8109 0.1386 1.3773 0.086 Uiso 1 1 calc R . .
H60C H 0.8664 0.1455 1.2990 0.086 Uiso 1 1 calc R . .
C61 C 0.6497(9) 0.1026(5) 1.3142(6) 0.065(4) Uani 1 1 d . . .
H61A H 0.5906 0.1072 1.2848 0.098 Uiso 1 1 calc R . .
H61B H 0.6426 0.1122 1.3686 0.098 Uiso 1 1 calc R . .
H61C H 0.6676 0.0687 1.3123 0.098 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'
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'
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
O3 Sm1 O2 107.0(3) . . ?
O3 Sm1 O1 103.4(3) . . ?
O2 Sm1 O1 101.0(3) . . ?
O3 Sm1 O5 129.7(3) . . ?
O2 Sm1 O5 113.2(3) . . ?
O1 Sm1 O5 97.3(2) . . ?
O3 Sm1 O4 87.7(2) . . ?
O2 Sm1 O4 96.8(3) . . ?
O1 Sm1 O4 155.1(2) . . ?
O5 Sm1 O4 59.36(18) . . ?
O3 Sm1 Al1 111.6(2) . . ?
O2 Sm1 Al1 105.1(2) . . ?
O1 Sm1 Al1 126.93(18) . . ?
O5 Sm1 Al1 29.78(14) . . ?
O4 Sm1 Al1 29.71(13) . . ?
O4 Al1 O5 95.0(3) . . ?
O4 Al1 O7 121.3(4) . . ?
O5 Al1 O7 122.8(3) . . ?
O4 Al1 O6 118.4(3) . . ?
O5 Al1 O6 119.2(4) . . ?
O7 Al1 O6 82.8(3) . . ?
O4 Al1 Al2 130.7(3) . . ?
O5 Al1 Al2 134.1(2) . . ?
O7 Al1 Al2 41.6(2) . . ?
O6 Al1 Al2 41.2(2) . . ?
O4 Al1 Sm1 47.8(2) . . ?
O5 Al1 Sm1 47.5(2) . . ?
O7 Al1 Sm1 145.8(3) . . ?
O6 Al1 Sm1 131.4(3) . . ?
Al2 Al1 Sm1 172.43(15) . . ?
O9 Al2 O8 125.1(4) . . ?
O9 Al2 O6 107.4(4) . . ?
O8 Al2 O6 114.1(4) . . ?
O9 Al2 O7 113.1(4) . . ?
O8 Al2 O7 108.3(4) . . ?
O6 Al2 O7 80.0(3) . . ?
O9 Al2 Al1 117.5(3) . . ?
O8 Al2 Al1 117.4(3) . . ?
O6 Al2 Al1 40.5(2) . . ?
O7 Al2 Al1 39.5(2) . . ?
C1 O1 Sm1 154.2(6) . . ?
C13 O2 Sm1 160.1(8) . . ?
C25 O3 Sm1 158.5(8) . . ?
C38 O4 Al1 132.4(6) . . ?
C38 O4 Sm1 125.0(5) . . ?
Al1 O4 Sm1 102.5(3) . . ?
C42 O5 Al1 130.8(6) . . ?
C42 O5 Sm1 126.3(5) . . ?
Al1 O5 Sm1 102.8(3) . . ?
C46 O6 Al1 132.2(6) . . ?
C46 O6 Al2 129.1(6) . . ?
Al1 O6 Al2 98.3(4) . . ?
C50 O7 Al1 132.9(6) . . ?
C50 O7 Al2 128.2(6) . . ?
Al1 O7 Al2 98.9(4) . . ?
C54 O8 Al2 154.7(7) . . ?
C58 O9 Al2 154.7(7) . . ?
O1 C1 C6 121.2(10) . . ?
O1 C1 C2 121.5(10) . . ?
C6 C1 C2 117.2(10) . . ?
C3 C2 C1 118.9(11) . . ?
C3 C2 C7 120.3(11) . . ?
C1 C2 C7 120.8(10) . . ?
C4 C3 C2 122.1(11) . . ?
C3 C4 C5 120.3(11) . . ?
C4 C5 C6 121.1(12) . . ?
C5 C6 C1 120.2(11) . . ?
C5 C6 C10 118.9(11) . . ?
C1 C6 C10 120.9(10) . . ?
C2 C7 C9 117.1(13) . . ?
C2 C7 C8 108.5(12) . . ?
C9 C7 C8 109.6(12) . . ?
C11 C10 C6 112.4(11) . . ?
C11 C10 C12 111.8(11) . . ?
C6 C10 C12 112.0(10) . . ?
O2 C13 C14 122.1(16) . . ?
O2 C13 C18 119.1(12) . . ?
C14 C13 C18 118.6(15) . . ?
C13 C14 C15 123.0(18) . . ?
C13 C14 C19 121.1(15) . . ?
C15 C14 C19 115.9(16) . . ?
C14 C15 C16 116.5(17) . . ?
C17 C16 C15 122.6(18) . . ?
C16 C17 C18 121.4(17) . . ?
C17 C18 C13 117.6(14) . . ?
C17 C18 C22 121.3(15) . . ?
C13 C18 C22 120.9(12) . . ?
C21 C19 C20 108.9(12) . . ?
C21 C19 C14 110.5(11) . . ?
C20 C19 C14 114.7(16) . . ?
C18 C22 C24 114.8(13) . . ?
C18 C22 C23 109.6(10) . . ?
C24 C22 C23 109.5(11) . . ?
O3 C25 C26 120.6(14) . . ?
O3 C25 C30 119.2(14) . . ?
C26 C25 C30 120.0(15) . . ?
C25 C26 C27 121.0(16) . . ?
C25 C26 C31 123.6(14) . . ?
C27 C26 C31 114.2(16) . . ?
C28 C27 C26 116.3(19) . . ?
C29 C28 C27 121(2) . . ?
C28 C29 C30 125(2) . . ?
C29 C30 C25 116(2) . . ?
C29 C30 C34 127.6(18) . . ?
C25 C30 C34 116.1(14) . . ?
C33 C31 C32 107.3(13) . . ?
C33 C31 C26 115.4(13) . . ?
C32 C31 C26 109.9(14) . . ?
C36 C34 C30 113.2(19) . . ?
C36 C34 C37 106.7(17) . . ?
C30 C34 C37 104(2) . . ?
O4 C38 C39 107.5(9) . . ?
O4 C38 C41 107.1(9) . . ?
C39 C38 C41 112.3(10) . . ?
O4 C38 C40 109.0(8) . . ?
C39 C38 C40 111.8(10) . . ?
C41 C38 C40 109.0(10) . . ?
O5 C42 C43 109.0(9) . . ?
O5 C42 C45 110.5(8) . . ?
C43 C42 C45 109.8(10) . . ?
O5 C42 C44 106.5(9) . . ?
C43 C42 C44 111.9(9) . . ?
C45 C42 C44 109.0(10) . . ?
C48 C46 O6 110.3(10) . . ?
C48 C46 C49 114.0(11) . . ?
O6 C46 C49 106.5(10) . . ?
C48 C46 C47 109.8(11) . . ?
O6 C46 C47 108.3(10) . . ?
C49 C46 C47 107.8(10) . . ?
O7 C50 C52 109.7(10) . . ?
O7 C50 C53 108.4(10) . . ?
C52 C50 C53 108.3(11) . . ?
O7 C50 C51 107.9(9) . . ?
C52 C50 C51 112.0(10) . . ?
C53 C50 C51 110.5(11) . . ?
O8 C54 C56 108.7(9) . . ?
O8 C54 C57 109.5(11) . . ?
C56 C54 C57 109.2(14) . . ?
O8 C54 C55 109.7(10) . . ?
C56 C54 C55 109.9(14) . . ?
C57 C54 C55 109.9(13) . . ?
O9 C58 C60 111.3(10) . . ?
O9 C58 C59 105.2(9) . . ?
C60 C58 C59 111.6(10) . . ?
O9 C58 C61 109.7(9) . . ?
C60 C58 C61 109.6(10) . . ?
C59 C58 C61 109.4(11) . . ?
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
Sm1 O3 2.130(7) . ?
Sm1 O2 2.150(9) . ?
Sm1 O1 2.184(6) . ?
Sm1 O5 2.572(6) . ?
Sm1 O4 2.583(6) . ?
Sm1 Al1 3.405(3) . ?
Al1 O4 1.729(6) . ?
Al1 O5 1.734(6) . ?
Al1 O7 1.781(7) . ?
Al1 O6 1.817(7) . ?
Al1 Al2 2.768(4) . ?
Al2 O9 1.659(7) . ?
Al2 O8 1.661(7) . ?
Al2 O6 1.842(7) . ?
Al2 O7 1.861(7) . ?
O1 C1 1.341(11) . ?
O2 C13 1.336(15) . ?
O3 C25 1.371(14) . ?
O4 C38 1.485(11) . ?
O5 C42 1.460(11) . ?
O6 C46 1.469(13) . ?
O7 C50 1.477(12) . ?
O8 C54 1.409(12) . ?
O9 C58 1.411(12) . ?
C1 C6 1.417(15) . ?
C1 C2 1.436(14) . ?
C2 C3 1.401(14) . ?
C2 C7 1.466(15) . ?
C3 C4 1.335(16) . ?
C4 C5 1.372(16) . ?
C5 C6 1.385(14) . ?
C6 C10 1.518(15) . ?
C7 C9 1.508(19) . ?
C7 C8 1.559(19) . ?
C10 C11 1.509(16) . ?
C10 C12 1.523(16) . ?
C13 C14 1.340(17) . ?
C13 C18 1.421(18) . ?
C14 C15 1.38(2) . ?
C14 C19 1.559(19) . ?
C15 C16 1.40(2) . ?
C16 C17 1.30(2) . ?
C17 C18 1.393(18) . ?
C18 C22 1.510(17) . ?
C19 C21 1.519(18) . ?
C19 C20 1.54(2) . ?
C22 C24 1.508(16) . ?
C22 C23 1.548(15) . ?
C25 C26 1.386(18) . ?
C25 C30 1.42(2) . ?
C26 C27 1.43(2) . ?
C26 C31 1.526(19) . ?
C27 C28 1.40(3) . ?
C28 C29 1.35(3) . ?
C29 C30 1.36(2) . ?
C30 C34 1.53(2) . ?
C31 C33 1.51(2) . ?
C31 C32 1.516(16) . ?
C34 C36 1.43(3) . ?
C34 C37 1.56(3) . ?
C38 C39 1.514(15) . ?
C38 C41 1.517(15) . ?
C38 C40 1.538(14) . ?
C42 C43 1.502(14) . ?
C42 C45 1.510(13) . ?
C42 C44 1.519(14) . ?
C46 C48 1.464(15) . ?
C46 C49 1.493(15) . ?
C46 C47 1.527(16) . ?
C50 C52 1.486(15) . ?
C50 C53 1.516(16) . ?
C50 C51 1.516(15) . ?
C54 C56 1.474(16) . ?
C54 C57 1.489(18) . ?
C54 C55 1.503(17) . ?
C58 C60 1.491(15) . ?
C58 C59 1.509(14) . ?
C58 C61 1.518(15) . ?
