#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:57:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179163 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/24/4312467.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_4312467
loop_
_publ_author_name
'Gerd W. Rabe'
'Mei Zhang-Presse'
'Florian A. Riederer'
'James A. Golen'
'Christopher D. Incarvito'
'Arnold L. Rheingold'
_publ_section_title
;
 Terphenyl Cyclooctatetraenyl Compounds of Samarium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7587
_journal_page_last               7592
_journal_paper_doi               10.1021/ic0301775
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C48 H50 Cl2 Li O3 Sm'
_chemical_formula_weight         903.07
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.154(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.055(3)
_cell_length_b                   19.984(5)
_cell_length_c                   18.316(4)
_cell_measurement_reflns_used    6120
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.00
_cell_volume                     4296.7(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32066
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_T_max  0.7009
_exptl_absorpt_correction_T_min  0.6567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         10369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0506P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                8342
_reflns_number_total             10369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0301775_1.cif
_cod_data_source_block           rab36
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4296.6(17)
_cod_database_code               4312467
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 1.201588(10) 0.071954(7) 0.709897(7) 0.03790(6) Uani 1 1 d . . .
Li1 Li 0.8144(5) 0.0689(3) 0.6911(4) 0.0661(16) Uani 1 1 d . A .
Cl1 Cl 0.98169(6) 0.04734(5) 0.65198(5) 0.05644(19) Uani 1 1 d . . .
Cl2 Cl 1.25401(7) 0.12783(5) 0.59295(5) 0.0626(2) Uani 1 1 d . . .
O1 O 0.7447(3) 0.14746(17) 0.63648(16) 0.0933(10) Uani 1 1 d . . .
O2 O 0.7164(2) -0.00528(15) 0.65333(16) 0.0833(8) Uani 1 1 d . . .
O3 O 0.8265(2) 0.08643(13) 0.79530(14) 0.0691(7) Uani 1 1 d . . .
C1 C 1.1878(2) 0.13681(14) 0.82266(16) 0.0422(6) Uani 1 1 d . . .
C2 C 1.1901(2) 0.20738(15) 0.82763(18) 0.0486(7) Uani 1 1 d . . .
C3 C 1.2138(3) 0.23967(18) 0.8978(2) 0.0615(9) Uani 1 1 d . . .
H3A H 1.2133 0.2867 0.8998 0.074 Uiso 1 1 calc R . .
C4 C 1.2376(3) 0.2036(2) 0.9631(2) 0.0692(10) Uani 1 1 d . . .
H4A H 1.2552 0.2257 1.0096 0.083 Uiso 1 1 calc R . .
C5 C 1.2356(3) 0.13465(19) 0.96027(18) 0.0627(9) Uani 1 1 d . . .
H5A H 1.2520 0.1097 1.0049 0.075 Uiso 1 1 calc R . .
C6 C 1.2091(2) 0.10191(16) 0.89094(16) 0.0456(6) Uani 1 1 d . . .
C7 C 1.1644(2) 0.24762(15) 0.75762(19) 0.0510(7) Uani 1 1 d . . .
C8 C 1.0778(3) 0.22825(17) 0.69763(19) 0.0566(8) Uani 1 1 d . . .
H8A H 1.0340 0.1901 0.7019 0.068 Uiso 1 1 calc R . .
C9 C 1.0552(3) 0.2646(2) 0.6314(2) 0.0729(10) Uani 1 1 d . . .
H9A H 0.9976 0.2502 0.5908 0.087 Uiso 1 1 calc R . .
C10 C 1.1157(4) 0.3210(2) 0.6248(3) 0.0825(13) Uani 1 1 d . . .
H10A H 1.0981 0.3463 0.5804 0.099 Uiso 1 1 calc R . .
C11 C 1.2009(4) 0.3406(2) 0.6822(3) 0.0859(13) Uani 1 1 d . . .
H11A H 1.2435 0.3790 0.6772 0.103 Uiso 1 1 calc R . .
C12 C 1.2260(3) 0.30457(18) 0.7483(3) 0.0688(10) Uani 1 1 d . . .
H12A H 1.2857 0.3188 0.7877 0.083 Uiso 1 1 calc R . .
C13 C 1.2001(2) 0.02750(15) 0.88808(15) 0.0448(6) Uani 1 1 d . . .
C14 C 1.1112(2) -0.00256(15) 0.83647(16) 0.0473(7) Uani 1 1 d . . .
H14A H 1.0564 0.0248 0.8057 0.057 Uiso 1 1 calc R . .
C15 C 1.1011(3) -0.07117(16) 0.8292(2) 0.0562(8) Uani 1 1 d . . .
H15A H 1.0409 -0.0902 0.7934 0.067 Uiso 1 1 calc R . .
C16 C 1.1810(3) -0.11153(17) 0.8753(2) 0.0629(9) Uani 1 1 d . . .
H16A H 1.1748 -0.1583 0.8712 0.075 Uiso 1 1 calc R . .
C17 C 1.2688(3) -0.08350(19) 0.9268(2) 0.0651(9) Uani 1 1 d . . .
H17A H 1.3230 -0.1112 0.9575 0.078 Uiso 1 1 calc R . .
C18 C 1.2787(3) -0.01451(17) 0.93406(17) 0.0543(8) Uani 1 1 d . . .
H18A H 1.3388 0.0041 0.9702 0.065 Uiso 1 1 calc R . .
C19 C 1.3498(2) -0.01599(14) 0.74748(15) 0.0389(6) Uani 1 1 d . . .
C20 C 1.3308(2) -0.08402(14) 0.73006(17) 0.0423(6) Uani 1 1 d . . .
C21 C 1.4038(2) -0.13420(15) 0.76764(19) 0.0526(7) Uani 1 1 d . . .
H21A H 1.3897 -0.1793 0.7541 0.063 Uiso 1 1 calc R . .
C22 C 1.4964(2) -0.11721(16) 0.8246(2) 0.0564(8) Uani 1 1 d . . .
H22A H 1.5447 -0.1507 0.8502 0.068 Uiso 1 1 calc R . .
C23 C 1.5175(2) -0.05033(16) 0.84370(19) 0.0511(7) Uani 1 1 d . . .
H23A H 1.5796 -0.0386 0.8828 0.061 Uiso 1 1 calc R . .
C24 C 1.4465(2) -0.00072(14) 0.80490(16) 0.0429(6) Uani 1 1 d . . .
C25 C 1.2298(2) -0.10295(15) 0.67076(17) 0.0466(7) Uani 1 1 d . . .
C26 C 1.1970(3) -0.06328(16) 0.60671(18) 0.0551(8) Uani 1 1 d . . .
H26A H 1.2418 -0.0263 0.6000 0.066 Uiso 1 1 calc R . .
C27 C 1.0986(4) -0.0780(2) 0.5528(2) 0.0724(11) Uani 1 1 d . . .
H27A H 1.0770 -0.0509 0.5100 0.087 Uiso 1 1 calc R . .
C28 C 1.0324(3) -0.1327(2) 0.5623(2) 0.0814(12) Uani 1 1 d . . .
H28A H 0.9654 -0.1423 0.5262 0.098 Uiso 1 1 calc R . .
C29 C 1.0649(3) -0.1729(2) 0.6244(2) 0.0778(11) Uani 1 1 d . . .
H29A H 1.0208 -0.2104 0.6304 0.093 Uiso 1 1 calc R . .
C30 C 1.1624(3) -0.15812(17) 0.6778(2) 0.0607(8) Uani 1 1 d . . .
H30A H 1.1839 -0.1860 0.7200 0.073 Uiso 1 1 calc R . .
C31 C 1.4693(2) 0.07146(14) 0.82285(19) 0.0473(7) Uani 1 1 d . . .
C32 C 1.4991(3) 0.09590(19) 0.8958(2) 0.0622(9) Uani 1 1 d . . .
H32A H 1.5113 0.0659 0.9364 0.075 Uiso 1 1 calc R . .
C33 C 1.5111(3) 0.1639(2) 0.9092(2) 0.0758(11) Uani 1 1 d . . .
H33A H 1.5319 0.1795 0.9589 0.091 Uiso 1 1 calc R . .
C34 C 1.4932(3) 0.20902(19) 0.8513(3) 0.0769(12) Uani 1 1 d . . .
H34A H 1.4996 0.2551 0.8615 0.092 Uiso 1 1 calc R . .
C35 C 1.4660(3) 0.18683(17) 0.7786(2) 0.0627(9) Uani 1 1 d . . .
H35A H 1.4549 0.2175 0.7387 0.075 Uiso 1 1 calc R . .
C36 C 1.4548(2) 0.11829(16) 0.76435(19) 0.0514(7) Uani 1 1 d . . .
H36A H 1.4371 0.1031 0.7145 0.062 Uiso 1 1 calc R . .
C37 C 0.7752(9) 0.1801(7) 0.5767(6) 0.090(3) Uiso 0.507(15) 1 d P A 1
H37A H 0.8341 0.2132 0.5970 0.108 Uiso 0.507(15) 1 calc PR A 1
H37B H 0.8090 0.1472 0.5485 0.108 Uiso 0.507(15) 1 calc PR A 1
C38 C 0.6900(8) 0.2111(5) 0.5292(5) 0.073(3) Uiso 0.507(15) 1 d P A 1
H38A H 0.6641 0.1854 0.4828 0.088 Uiso 0.507(15) 1 calc PR A 1
H38B H 0.7121 0.2562 0.5168 0.088 Uiso 0.507(15) 1 calc PR A 1
C37A C 0.7398(9) 0.1454(6) 0.5568(6) 0.083(3) Uiso 0.493(15) 1 d P A 2
H37C H 0.8093 0.1640 0.5457 0.099 Uiso 0.493(15) 1 calc PR A 2
H37D H 0.7295 0.0995 0.5378 0.099 Uiso 0.493(15) 1 calc PR A 2
C38A C 0.6419(12) 0.1862(7) 0.5247(6) 0.103(4) Uiso 0.493(15) 1 d P A 2
H38C H 0.6652 0.2221 0.4949 0.124 Uiso 0.493(15) 1 calc PR A 2
H38D H 0.5850 0.1587 0.4910 0.124 Uiso 0.493(15) 1 calc PR A 2
C40 C 0.6553(6) 0.1857(4) 0.6470(4) 0.185(4) Uani 1 1 d . A .
H40A H 0.6841 0.2219 0.6823 0.223 Uiso 1 1 calc R . .
H40B H 0.6038 0.1580 0.6686 0.223 Uiso 1 1 calc R . .
C41 C 0.5907(9) 0.0010(7) 0.6478(9) 0.064(3) Uiso 0.41(2) 1 d P A 3
H41A H 0.5748 0.0042 0.6978 0.077 Uiso 0.41(2) 1 calc PR A 3
H41B H 0.5604 0.0410 0.6190 0.077 Uiso 0.41(2) 1 calc PR A 3
C41A C 0.6128(7) -0.0224(6) 0.6753(6) 0.068(3) Uiso 0.59(2) 1 d P A 4
H41C H 0.5745 0.0179 0.6875 0.082 Uiso 0.59(2) 1 calc PR A 4
H41D H 0.6288 -0.0519 0.7192 0.082 Uiso 0.59(2) 1 calc PR A 4
C39 C 0.5943(4) 0.2135(3) 0.5778(3) 0.1201(19) Uani 1 1 d . . .
H39A H 0.5697 0.2594 0.5842 0.144 Uiso 1 1 calc R A 1
H39B H 0.5278 0.1862 0.5550 0.144 Uiso 1 1 calc R A 1
C42 C 0.5423(4) -0.0565(3) 0.6114(3) 0.1070(17) Uani 1 1 d . . .
H42A H 0.4667 -0.0464 0.5803 0.128 Uiso 1 1 calc R A 3
H42B H 0.5340 -0.0906 0.6482 0.128 Uiso 1 1 calc R A 3
C43 C 0.6177(4) -0.0812(2) 0.5641(3) 0.0875(13) Uani 1 1 d . A .
H43A H 0.5885 -0.0682 0.5117 0.105 Uiso 1 1 calc R . .
H43B H 0.6239 -0.1301 0.5669 0.105 Uiso 1 1 calc R . .
C44 C 0.7292(3) -0.0496(2) 0.5950(3) 0.0833(13) Uani 1 1 d . A .
H44A H 0.7863 -0.0839 0.6148 0.100 Uiso 1 1 calc R . .
H44B H 0.7546 -0.0248 0.5556 0.100 Uiso 1 1 calc R . .
C45 C 0.8581(5) 0.1502(2) 0.8308(2) 0.0949(14) Uani 1 1 d . A .
H45A H 0.7958 0.1823 0.8152 0.114 Uiso 1 1 calc R . .
H45B H 0.9255 0.1677 0.8157 0.114 Uiso 1 1 calc R . .
C46 C 0.8827(5) 0.1413(3) 0.9121(3) 0.1097(17) Uani 1 1 d . . .
H46A H 0.8204 0.1589 0.9327 0.132 Uiso 1 1 calc R A .
H46B H 0.9534 0.1643 0.9361 0.132 Uiso 1 1 calc R . .
C47 C 0.8943(5) 0.0687(2) 0.9237(3) 0.0925(15) Uani 1 1 d . A .
H47A H 0.8670 0.0550 0.9679 0.111 Uiso 1 1 calc R . .
H47B H 0.9739 0.0547 0.9302 0.111 Uiso 1 1 calc R . .
C48 C 0.8212(4) 0.0391(2) 0.8533(3) 0.0908(14) Uani 1 1 d . A .
H48A H 0.8510 -0.0045 0.8423 0.109 Uiso 1 1 calc R . .
H48B H 0.7426 0.0334 0.8583 0.109 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'
Li Li -0.0003 0.0001 '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'
Cl Cl 0.1484 0.1585 '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
C1 Sm1 C19 108.62(9) . . ?
C1 Sm1 Cl2 122.27(7) . . ?
C19 Sm1 Cl2 103.64(6) . . ?
C1 Sm1 Cl1 100.31(6) . . ?
C19 Sm1 Cl1 124.45(7) . . ?
Cl2 Sm1 Cl1 99.00(3) . . ?
O3 Li1 O2 113.7(4) . . ?
O3 Li1 O1 106.9(3) . . ?
O2 Li1 O1 106.2(3) . . ?
O3 Li1 Cl1 117.8(3) . . ?
O2 Li1 Cl1 104.5(3) . . ?
O1 Li1 Cl1 107.1(3) . . ?
Li1 Cl1 Sm1 134.07(17) . . ?
C40 O1 C37 101.9(5) . . ?
C40 O1 C37A 107.7(5) . . ?
C37 O1 C37A 34.8(5) . . ?
C40 O1 Li1 129.7(4) . . ?
C37 O1 Li1 128.4(5) . . ?
C37A O1 Li1 114.1(5) . . ?
C44 O2 C41A 108.1(4) . . ?
C44 O2 C41 106.4(4) . . ?
C41A O2 C41 27.3(4) . . ?
C44 O2 Li1 125.9(3) . . ?
C41A O2 Li1 125.8(4) . . ?
C41 O2 Li1 119.2(5) . . ?
C48 O3 C45 107.5(3) . . ?
C48 O3 Li1 127.7(3) . . ?
C45 O3 Li1 124.3(3) . . ?
C6 C1 C2 116.2(3) . . ?
C6 C1 Sm1 116.7(2) . . ?
C2 C1 Sm1 124.9(2) . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 C7 119.9(3) . . ?
C1 C2 C7 119.2(3) . . ?
C4 C3 C2 120.9(3) . . ?
C3 C4 C5 119.7(3) . . ?
C4 C5 C6 120.0(3) . . ?
C5 C6 C1 122.3(3) . . ?
C5 C6 C13 119.9(3) . . ?
C1 C6 C13 117.9(2) . . ?
C8 C7 C12 117.3(3) . . ?
C8 C7 C2 120.3(3) . . ?
C12 C7 C2 122.5(3) . . ?
C9 C8 C7 120.6(3) . . ?
C10 C9 C8 120.6(4) . . ?
C11 C10 C9 119.8(4) . . ?
C10 C11 C12 120.6(4) . . ?
C11 C12 C7 121.1(4) . . ?
C14 C13 C18 117.5(3) . . ?
C14 C13 C6 119.5(3) . . ?
C18 C13 C6 123.0(3) . . ?
C15 C14 C13 122.1(3) . . ?
C14 C15 C16 119.0(3) . . ?
C17 C16 C15 120.2(3) . . ?
C16 C17 C18 120.6(3) . . ?
C17 C18 C13 120.5(3) . . ?
C20 C19 C24 116.3(2) . . ?
C20 C19 Sm1 123.46(18) . . ?
C24 C19 Sm1 118.14(19) . . ?
C19 C20 C21 121.9(3) . . ?
C19 C20 C25 118.5(2) . . ?
C21 C20 C25 119.6(3) . . ?
C22 C21 C20 120.0(3) . . ?
C21 C22 C23 119.7(3) . . ?
C22 C23 C24 120.0(3) . . ?
C23 C24 C19 122.1(3) . . ?
C23 C24 C31 121.0(3) . . ?
C19 C24 C31 116.9(2) . . ?
C30 C25 C26 117.9(3) . . ?
C30 C25 C20 122.2(3) . . ?
C26 C25 C20 119.9(3) . . ?
C27 C26 C25 120.6(3) . . ?
C28 C27 C26 120.0(4) . . ?
C29 C28 C27 120.0(4) . . ?
C28 C29 C30 119.9(4) . . ?
C29 C30 C25 121.7(4) . . ?
C32 C31 C36 117.3(3) . . ?
C32 C31 C24 123.1(3) . . ?
C36 C31 C24 119.5(3) . . ?
C33 C32 C31 120.7(4) . . ?
C34 C33 C32 121.1(4) . . ?
C35 C34 C33 120.0(4) . . ?
C34 C35 C36 119.4(4) . . ?
C35 C36 C31 121.4(3) . . ?
C38 C37 O1 115.3(8) . . ?
C37 C38 C39 101.2(7) . . ?
C38A C37A O1 103.7(8) . . ?
C39 C38A C37A 112.0(9) . . ?
O1 C40 C39 110.9(5) . . ?
C42 C41 O2 105.7(7) . . ?
O2 C41A C42 105.8(5) . . ?
C38A C39 C40 105.4(6) . . ?
C38A C39 C38 27.8(6) . . ?
C40 C39 C38 101.0(5) . . ?
C41 C42 C41A 28.2(5) . . ?
C41 C42 C43 108.1(5) . . ?
C41A C42 C43 107.8(4) . . ?
C42 C43 C44 105.1(4) . . ?
O2 C44 C43 108.0(3) . . ?
O3 C45 C46 108.9(4) . . ?
C45 C46 C47 105.0(4) . . ?
C46 C47 C48 104.2(4) . . ?
O3 C48 C47 105.0(3) . . ?
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 C1 2.476(3) . ?
Sm1 C19 2.489(3) . ?
Sm1 Cl2 2.6174(9) . ?
Sm1 Cl1 2.6673(9) . ?
Li1 O3 1.913(7) . ?
Li1 O2 1.923(7) . ?
Li1 O1 1.947(7) . ?
Li1 Cl1 2.329(6) . ?
O1 C40 1.369(5) . ?
O1 C37 1.394(10) . ?
O1 C37A 1.447(10) . ?
O2 C44 1.424(4) . ?
O2 C41A 1.438(7) . ?
O2 C41 1.500(10) . ?
O3 C48 1.434(5) . ?
O3 C45 1.441(5) . ?
C1 C6 1.404(4) . ?
C1 C2 1.413(4) . ?
C2 C3 1.408(4) . ?
C2 C7 1.485(4) . ?
C3 C4 1.370(5) . ?
C4 C5 1.379(5) . ?
C5 C6 1.399(4) . ?
C6 C13 1.491(4) . ?
C7 C8 1.388(5) . ?
C7 C12 1.390(5) . ?
C8 C9 1.386(5) . ?
C9 C10 1.364(6) . ?
C10 C11 1.349(6) . ?
C11 C12 1.382(6) . ?
C13 C14 1.394(4) . ?
C13 C18 1.396(4) . ?
C14 C15 1.380(4) . ?
C15 C16 1.386(5) . ?
C16 C17 1.367(5) . ?
C17 C18 1.388(5) . ?
C19 C20 1.403(4) . ?
C19 C24 1.414(4) . ?
C20 C21 1.406(4) . ?
C20 C25 1.484(4) . ?
C21 C22 1.386(4) . ?
C22 C23 1.390(4) . ?
C23 C24 1.394(4) . ?
C24 C31 1.491(4) . ?
C25 C30 1.393(4) . ?
C25 C26 1.396(4) . ?
C26 C27 1.391(5) . ?
C27 C28 1.387(6) . ?
C28 C29 1.374(6) . ?
C29 C30 1.379(5) . ?
C31 C32 1.391(5) . ?
C31 C36 1.403(4) . ?
C32 C33 1.382(5) . ?
C33 C34 1.371(6) . ?
C34 C35 1.370(5) . ?
C35 C36 1.395(4) . ?
C37 C38 1.339(12) . ?
C38 C39 1.610(10) . ?
C37A C38A 1.445(14) . ?
C38A C39 1.351(12) . ?
C40 C39 1.425(7) . ?
C41 C42 1.389(10) . ?
C41A C42 1.450(9) . ?
C42 C43 1.475(6) . ?
C43 C44 1.477(6) . ?
C45 C46 1.461(6) . ?
C46 C47 1.469(6) . ?
C47 C48 1.508(7) . ?
