#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:44:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179304 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/01/4320189.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_4320189
loop_
_publ_author_name
'Gerd W. Rabe'
'Christian D. Bérubé'
'Glenn P. A. Yap'
_publ_section_title
;
 Synthesis and X-ray Crystal Structure Determination of First Examples of
 Donor-Functionalized Terphenyl Lanthanide Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4780
_journal_page_last               4784
_journal_paper_doi               10.1021/ic010194z
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C62 H66 Cl6 Li2 O6 Yb2'
_chemical_formula_weight         1479.81
_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                91.553(2)
_cell_angle_beta                 103.957(2)
_cell_angle_gamma                109.916(2)
_cell_formula_units_Z            1
_cell_length_a                   9.7281(9)
_cell_length_b                   12.7989(12)
_cell_length_c                   13.4870(12)
_cell_measurement_reflns_used    'reflections from 60 data frames'
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.47
_cell_volume                     1521.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      203(2)
_diffrn_measured_fraction_theta_full 0.869
_diffrn_measured_fraction_theta_max 0.869
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11831
_diffrn_reflns_theta_full        28.68
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        <1
_diffrn_standards_number         '50 standard frames at start and end'
_exptl_absorpt_coefficient_mu    3.367
_exptl_absorpt_correction_T_max  0.928074
_exptl_absorpt_correction_T_min  0.539196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing,R., Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.239
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6820
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0050P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                5514
_reflns_number_total             6820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010194z_1.cif
_cod_data_source_block           gr007
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4320189
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
Yb Yb 0.31775(2) 0.332599(15) 0.419686(15) 0.02743(6) Uani 1 1 d . . .
Cl1 Cl 0.62350(12) 0.46022(8) 0.45636(8) 0.0350(3) Uani 1 1 d . . .
Cl2 Cl 0.35616(13) 0.26246(9) 0.59783(8) 0.0400(3) Uani 1 1 d . . .
Cl3 Cl 0.29876(13) 0.44190(9) 0.26056(9) 0.0426(3) Uani 1 1 d . . .
O1 O 0.4349(3) 0.2040(2) 0.3838(2) 0.0351(7) Uani 1 1 d . . .
O2 O 0.0864(3) 0.3440(2) 0.4329(2) 0.0365(7) Uani 1 1 d . . .
Li Li 0.4474(10) 0.4425(7) 0.6875(6) 0.049(2) Uani 1 1 d . . .
C1 C 0.5464(6) 0.1703(5) 0.4544(4) 0.0529(14) Uani 1 1 d . . .
H1A H 0.5726 0.1170 0.4175 0.079 Uiso 1 1 calc R . .
H1B H 0.5043 0.1360 0.5089 0.079 Uiso 1 1 calc R . .
H1C H 0.6366 0.2356 0.4840 0.079 Uiso 1 1 calc R . .
C2 C 0.4371(5) 0.1969(4) 0.2812(4) 0.0402(12) Uani 1 1 d . . .
C3 C 0.5718(6) 0.2249(5) 0.2545(4) 0.0590(16) Uani 1 1 d . . .
H3A H 0.6640 0.2474 0.3061 0.071 Uiso 1 1 calc R . .
C4 C 0.5721(7) 0.2201(5) 0.1529(5) 0.078(2) Uani 1 1 d . . .
H4A H 0.6644 0.2373 0.1351 0.094 Uiso 1 1 calc R . .
C5 C 0.4378(7) 0.1901(5) 0.0766(5) 0.0674(19) Uani 1 1 d . . .
H5A H 0.4379 0.1887 0.0069 0.081 Uiso 1 1 calc R . .
C6 C 0.3034(6) 0.1622(4) 0.1043(4) 0.0472(13) Uani 1 1 d . . .
H6A H 0.2122 0.1428 0.0521 0.057 Uiso 1 1 calc R . .
C7 C 0.2972(5) 0.1616(3) 0.2065(3) 0.0340(10) Uani 1 1 d . . .
C8 C 0.1485(5) 0.1191(3) 0.2329(3) 0.0304(10) Uani 1 1 d . . .
C9 C 0.0357(5) 0.0268(4) 0.1686(3) 0.0372(11) Uani 1 1 d . . .
H9A H 0.0558 -0.0044 0.1122 0.045 Uiso 1 1 calc R . .
C10 C -0.1036(5) -0.0186(4) 0.1870(4) 0.0462(13) Uani 1 1 d . . .
H10A H -0.1805 -0.0789 0.1422 0.055 Uiso 1 1 calc R . .
C11 C -0.1305(5) 0.0253(4) 0.2727(4) 0.0416(12) Uani 1 1 d . . .
H11A H -0.2260 -0.0059 0.2857 0.050 Uiso 1 1 calc R . .
C12 C -0.0178(5) 0.1148(3) 0.3397(3) 0.0300(10) Uani 1 1 d . . .
C13 C 0.1262(4) 0.1672(3) 0.3203(3) 0.0280(10) Uani 1 1 d . . .
C14 C -0.0502(4) 0.1481(3) 0.4352(3) 0.0304(10) Uani 1 1 d . . .
C15 C -0.1295(5) 0.0664(4) 0.4891(4) 0.0384(11) Uani 1 1 d . . .
H15A H -0.1649 -0.0094 0.4623 0.046 Uiso 1 1 calc R . .
C16 C -0.1567(5) 0.0937(4) 0.5795(4) 0.0459(13) Uani 1 1 d . . .
H16A H -0.2094 0.0370 0.6138 0.055 Uiso 1 1 calc R . .
C17 C -0.1072(6) 0.2040(5) 0.6202(4) 0.0521(14) Uani 1 1 d . . .
H17A H -0.1266 0.2228 0.6820 0.062 Uiso 1 1 calc R . .
C18 C -0.0290(5) 0.2869(4) 0.5701(4) 0.0462(13) Uani 1 1 d . . .
H18A H 0.0049 0.3625 0.5970 0.055 Uiso 1 1 calc R . .
C19 C -0.0010(5) 0.2572(3) 0.4796(3) 0.0320(10) Uani 1 1 d . . .
C20 C 0.0003(6) 0.3997(4) 0.3691(5) 0.0548(15) Uani 1 1 d . . .
H20A H -0.0900 0.3920 0.3914 0.082 Uiso 1 1 calc R . .
H20B H -0.0289 0.3665 0.2982 0.082 Uiso 1 1 calc R . .
H20C H 0.0613 0.4785 0.3745 0.082 Uiso 1 1 calc R . .
O3 O 0.3515(6) 0.4249(4) 0.7946(3) 0.0861(15) Uani 1 1 d DU . .
C21 C 0.2750(10) 0.3188(7) 0.8251(6) 0.107(3) Uani 1 1 d U B .
H21A H 0.3476 0.2838 0.8564 0.128 Uiso 1 1 calc R . .
H21B H 0.2002 0.2682 0.7657 0.128 Uiso 1 1 calc R . .
C22 C 0.1996(11) 0.3441(9) 0.9007(7) 0.126(3) Uani 1 1 d DU . .
H22A H 0.1808 0.2864 0.9472 0.151 Uiso 1 1 calc R A 1
H22B H 0.1042 0.3538 0.8671 0.151 Uiso 1 1 calc R A 1
C23 C 0.324(2) 0.4566(16) 0.9574(16) 0.133(4) Uani 0.423(9) 1 d PDU B 1
H23A H 0.2817 0.5162 0.9544 0.160 Uiso 0.423(9) 1 calc PR B 1
H23B H 0.3634 0.4489 1.0298 0.160 Uiso 0.423(9) 1 calc PR B 1
C24 C 0.451(2) 0.4850(16) 0.9037(10) 0.099(3) Uani 0.423(9) 1 d PDU B 1
H24A H 0.5275 0.4530 0.9332 0.118 Uiso 0.423(9) 1 calc PR B 1
H24B H 0.4989 0.5658 0.9037 0.118 Uiso 0.423(9) 1 calc PR B 1
C23' C 0.144(2) 0.4324(12) 0.8532(12) 0.133(4) Uani 0.58 1 d PDU B 2
H23C H 0.0554 0.4004 0.7940 0.160 Uiso 0.577(9) 1 calc PR B 2
H23D H 0.1208 0.4760 0.9033 0.160 Uiso 0.577(9) 1 calc PR B 2
C24' C 0.2779(16) 0.4983(11) 0.8225(10) 0.099(3) Uani 0.58 1 d PDU B 2
H24C H 0.2488 0.5368 0.7637 0.118 Uiso 0.577(9) 1 calc PR B 2
H24D H 0.3481 0.5549 0.8794 0.118 Uiso 0.577(9) 1 calc PR B 2
C25 C 0.2199(12) 0.8473(6) 0.0301(7) 0.055(4) Uani 0.538(9) 1 d PGD C 1
H25A H 0.2419 0.9235 0.0220 0.066 Uiso 0.538(9) 1 calc PR C 1
C26 C 0.1075(12) 0.7659(8) -0.0446(6) 0.072(7) Uani 0.538(9) 1 d PG C 1
H26A H 0.0535 0.7871 -0.1033 0.087 Uiso 0.538(9) 1 calc PR C 1
C27 C 0.0749(9) 0.6533(7) -0.0326(6) 0.065(4) Uani 0.538(9) 1 d PG C 1
H27A H -0.0011 0.5982 -0.0832 0.078 Uiso 0.538(9) 1 calc PR C 1
C28 C 0.1548(11) 0.6220(6) 0.0541(7) 0.087(5) Uani 0.538(9) 1 d PG C 1
H28A H 0.1328 0.5458 0.0623 0.104 Uiso 0.538(9) 1 calc PR C 1
C29 C 0.2672(11) 0.7033(7) 0.1289(6) 0.059(4) Uani 0.538(9) 1 d PGD C 1
H29A H 0.3212 0.6822 0.1876 0.071 Uiso 0.538(9) 1 calc PR C 1
C30 C 0.2998(9) 0.8160(7) 0.1169(6) 0.060(3) Uani 0.538(9) 1 d PGD C 1
C31 C 0.413(2) 0.9019(14) 0.1966(13) 0.096(6) Uani 0.538(9) 1 d PD C 1
H31A H 0.4575 0.8667 0.2519 0.144 Uiso 0.538(9) 1 calc PR C 1
H31B H 0.3653 0.9476 0.2233 0.144 Uiso 0.538(9) 1 calc PR C 1
H31C H 0.4918 0.9487 0.1677 0.144 Uiso 0.538(9) 1 calc PR C 1
C25' C 0.2112(9) 0.6890(6) 0.0943(7) 0.050(4) Uani 0.462(9) 1 d PGD C 2
H25B H 0.1510 0.6126 0.0788 0.060 Uiso 0.462(9) 1 calc PR C 2
C26' C 0.3249(11) 0.7273(7) 0.1860(7) 0.063(4) Uani 0.462(9) 1 d PG C 2
H26B H 0.3417 0.6768 0.2325 0.075 Uiso 0.462(9) 1 calc PR C 2
C27' C 0.4140(11) 0.8404(8) 0.2089(6) 0.063(5) Uani 0.462(9) 1 d PG C 2
H27B H 0.4909 0.8663 0.2709 0.075 Uiso 0.462(9) 1 calc PR C 2
C28' C 0.3893(12) 0.9151(6) 0.1401(7) 0.066(5) Uani 0.462(9) 1 d PG C 2
H28B H 0.4495 0.9916 0.1556 0.079 Uiso 0.462(9) 1 calc PR C 2
C29' C 0.2755(12) 0.8769(7) 0.0484(7) 0.053(4) Uani 0.462(9) 1 d PGD C 2
H29B H 0.2588 0.9274 0.0019 0.063 Uiso 0.462(9) 1 calc PR C 2
C30' C 0.1864(9) 0.7638(7) 0.0255(5) 0.044(3) Uani 0.462(9) 1 d PGD C 2
C31' C 0.064(2) 0.7238(15) -0.0693(16) 0.068(6) Uani 0.462(9) 1 d PD C 2
H31D H 0.0623 0.7859 -0.1085 0.103 Uiso 0.462(9) 1 calc PR C 2
H31E H -0.0321 0.6911 -0.0526 0.103 Uiso 0.462(9) 1 calc PR C 2
H31F H 0.0807 0.6676 -0.1097 0.103 Uiso 0.462(9) 1 calc PR C 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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'
Li Li -0.0003 0.0001 '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
O2 Yb C13 74.71(13) . . ?
O2 Yb O1 143.18(10) . . ?
C13 Yb O1 71.15(12) . . ?
O2 Yb Cl2 89.69(8) . . ?
C13 Yb Cl2 99.47(10) . . ?
O1 Yb Cl2 82.76(8) . . ?
O2 Yb Cl3 88.47(8) . . ?
C13 Yb Cl3 90.75(10) . . ?
O1 Yb Cl3 105.19(8) . . ?
Cl2 Yb Cl3 168.74(3) . . ?
O2 Yb Cl1 141.84(7) . . ?
C13 Yb Cl1 141.84(11) . . ?
O1 Yb Cl1 74.73(7) . . ?
Cl2 Yb Cl1 92.63(3) . . ?
Cl3 Yb Cl1 82.04(3) . . ?
O2 Yb Cl1 70.59(7) . 2_666 ?
C13 Yb Cl1 145.27(11) . 2_666 ?
O1 Yb Cl1 142.46(7) . 2_666 ?
Cl2 Yb Cl1 81.74(3) . 2_666 ?
Cl3 Yb Cl1 87.17(4) . 2_666 ?
Cl1 Yb Cl1 72.08(4) . 2_666 ?
O2 Yb C2 138.96(11) . . ?
C13 Yb C2 65.74(13) . . ?
O1 Yb C2 24.05(11) . . ?
Cl2 Yb C2 106.72(9) . . ?
Cl3 Yb C2 81.72(9) . . ?
Cl1 Yb C2 76.13(8) . . ?
Cl1 Yb C2 147.46(8) 2_666 . ?
O2 Yb Li 83.80(17) . . ?
C13 Yb Li 135.04(16) . . ?
O1 Yb Li 111.29(17) . . ?
Cl2 Yb Li 40.58(13) . . ?
Cl3 Yb Li 128.17(13) . . ?
Cl1 Yb Li 73.78(14) . . ?
Cl1 Yb Li 42.07(14) 2_666 . ?
C2 Yb Li 132.61(19) . . ?
O2 Yb Li 116.51(18) . 2_666 ?
C13 Yb Li 124.20(16) . 2_666 ?
O1 Yb Li 94.21(17) . 2_666 ?
Cl2 Yb Li 132.76(14) . 2_666 ?
Cl3 Yb Li 40.14(14) . 2_666 ?
Cl1 Yb Li 42.25(15) . 2_666 ?
Cl1 Yb Li 72.43(14) 2_666 2_666 ?
C2 Yb Li 79.53(17) . 2_666 ?
Li Yb Li 100.69(17) . 2_666 ?
Li Cl1 Yb 87.3(2) 2_666 . ?
Li Cl1 Yb 84.5(2) 2_666 2_666 ?
Yb Cl1 Yb 107.92(4) . 2_666 ?
Li Cl2 Yb 93.8(2) . . ?
Li Cl3 Yb 93.8(2) 2_666 . ?
C2 O1 C1 115.7(4) . . ?
C2 O1 Yb 111.3(3) . . ?
C1 O1 Yb 128.4(3) . . ?
C19 O2 C20 113.9(3) . . ?
C19 O2 Yb 115.5(2) . . ?
C20 O2 Yb 126.3(3) . . ?
O3 Li Cl3 113.2(4) . 2_666 ?
O3 Li Cl2 104.2(4) . . ?
Cl3 Li Cl2 124.7(4) 2_666 . ?
O3 Li Cl1 121.2(5) . 2_666 ?
Cl3 Li Cl1 96.0(3) 2_666 2_666 ?
Cl2 Li Cl1 97.8(3) . 2_666 ?
O3 Li Yb 133.0(4) . . ?
Cl3 Li Yb 113.8(3) 2_666 . ?
Cl2 Li Yb 45.60(15) . . ?
Cl1 Li Yb 53.43(16) 2_666 . ?
O3 Li Yb 138.0(4) . 2_666 ?
Cl3 Li Yb 46.10(14) 2_666 2_666 ?
Cl2 Li Yb 117.5(3) . 2_666 ?
Cl1 Li Yb 50.40(14) 2_666 2_666 ?
Yb Li Yb 79.31(17) . 2_666 ?
C3 C2 O1 121.0(4) . . ?
C3 C2 C7 121.6(5) . . ?
O1 C2 C7 117.5(4) . . ?
C3 C2 Yb 131.5(3) . . ?
O1 C2 Yb 44.6(2) . . ?
C7 C2 Yb 90.7(3) . . ?
C4 C3 C2 120.2(5) . . ?
C3 C4 C5 120.4(6) . . ?
C6 C5 C4 118.9(5) . . ?
C5 C6 C7 122.7(5) . . ?
C6 C7 C2 116.1(4) . . ?
C6 C7 C8 121.0(4) . . ?
C2 C7 C8 122.8(4) . . ?
C9 C8 C13 122.2(4) . . ?
C9 C8 C7 116.3(4) . . ?
C13 C8 C7 121.5(3) . . ?
C10 C9 C8 120.5(4) . . ?
C9 C10 C11 119.4(4) . . ?
C10 C11 C12 120.9(4) . . ?
C11 C12 C13 121.2(4) . . ?
C11 C12 C14 117.3(4) . . ?
C13 C12 C14 121.4(3) . . ?
C8 C13 C12 115.7(3) . . ?
C8 C13 Yb 120.2(3) . . ?
C12 C13 Yb 124.0(3) . . ?
C19 C14 C15 115.6(4) . . ?
C19 C14 C12 123.8(4) . . ?
C15 C14 C12 120.5(4) . . ?
C16 C15 C14 122.1(5) . . ?
C15 C16 C17 120.2(5) . . ?
C16 C17 C18 119.7(5) . . ?
C17 C18 C19 119.1(5) . . ?
C14 C19 C18 123.2(4) . . ?
C14 C19 O2 119.2(4) . . ?
C18 C19 O2 117.5(4) . . ?
C21 O3 C24' 105.0(7) . . ?
C21 O3 C24 97.8(8) . . ?
C24' O3 C24 75.0(9) . . ?
C21 O3 Li 124.2(5) . . ?
C24' O3 Li 124.4(6) . . ?
C24 O3 Li 117.3(7) . . ?
O3 C21 C22 105.3(7) . . ?
C21 C22 C23' 101.4(8) . . ?
C21 C22 C23 99.3(9) . . ?
C23' C22 C23 75.9(12) . . ?
C24 C23 C22 107.5(13) . . ?
C23 C24 O3 97.5(12) . . ?
C24' C23' C22 99.1(12) . . ?
O3 C24' C23' 109.2(10) . . ?
C26 C25 C30 120.0 . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C28 C29 C30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 C31 120.4(6) . . ?
C25 C30 C31 119.5(6) . . ?
C26' C25' C30' 120.0 . . ?
C25' C26' C27' 120.0 . . ?
C28' C27' C26' 120.0 . . ?
C27' C28' C29' 120.0 . . ?
C28' C29' C30' 120.0 . . ?
C29' C30' C25' 120.0 . . ?
C29' C30' C31' 120.2(6) . . ?
C25' C30' C31' 119.8(6) . . ?
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
Yb O2 2.353(3) . ?
Yb C13 2.388(4) . ?
Yb O1 2.396(3) . ?
Yb Cl2 2.5750(11) . ?
Yb Cl3 2.5970(11) . ?
Yb Cl1 2.7741(10) . ?
Yb Cl1 2.9016(11) 2_666 ?
Yb C2 3.178(5) . ?
Yb Li 3.596(8) . ?
Yb Li 3.597(8) 2_666 ?
Cl1 Li 2.421(9) 2_666 ?
Cl1 Yb 2.9016(11) 2_666 ?
Cl2 Li 2.345(8) . ?
Cl3 Li 2.324(8) 2_666 ?
O1 C2 1.390(6) . ?
O1 C1 1.453(6) . ?
O2 C19 1.416(5) . ?
O2 C20 1.429(6) . ?
Li O3 1.879(10) . ?
Li Cl3 2.324(8) 2_666 ?
Li Cl1 2.421(9) 2_666 ?
Li Yb 3.597(8) 2_666 ?
C2 C3 1.374(7) . ?
C2 C7 1.402(6) . ?
C3 C4 1.371(8) . ?
C4 C5 1.379(9) . ?
C5 C6 1.379(7) . ?
C6 C7 1.395(6) . ?
C7 C8 1.495(6) . ?
C8 C9 1.398(5) . ?
C8 C13 1.411(6) . ?
C9 C10 1.368(6) . ?
C10 C11 1.389(7) . ?
C11 C12 1.393(6) . ?
C12 C13 1.424(6) . ?
C12 C14 1.482(6) . ?
C14 C19 1.379(6) . ?
C14 C15 1.407(6) . ?
C15 C16 1.368(7) . ?
C16 C17 1.377(7) . ?
C17 C18 1.378(7) . ?
C18 C19 1.383(7) . ?
O3 C21 1.434(8) . ?
O3 C24' 1.451(12) . ?
O3 C24 1.560(14) . ?
C21 C22 1.480(10) . ?
C22 C23' 1.505(13) . ?
C22 C23 1.559(15) . ?
C23 C24 1.519(15) . ?
C23' C24' 1.450(14) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.456(18) . ?
C25' C26' 1.3900 . ?
C25' C30' 1.3900 . ?
C26' C27' 1.3900 . ?
C27' C28' 1.3900 . ?
C28' C29' 1.3900 . ?
C29' C30' 1.3900 . ?
C30' C31' 1.46(2) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Yb Cl1 Li -71.0(3) . . . 2_666 ?
C13 Yb Cl1 Li 87.2(3) . . . 2_666 ?
O1 Yb Cl1 Li 114.4(2) . . . 2_666 ?
Cl2 Yb Cl1 Li -163.8(2) . . . 2_666 ?
Cl3 Yb Cl1 Li 6.2(2) . . . 2_666 ?
Cl1 Yb Cl1 Li -83.3(2) 2_666 . . 2_666 ?
C2 Yb Cl1 Li 89.6(2) . . . 2_666 ?
Li Yb Cl1 Li -127.42(16) . . . 2_666 ?
O2 Yb Cl1 Yb 12.39(13) . . . 2_666 ?
C13 Yb Cl1 Yb 170.59(15) . . . 2_666 ?
O1 Yb Cl1 Yb -162.21(8) . . . 2_666 ?
Cl2 Yb Cl1 Yb -80.45(4) . . . 2_666 ?
Cl3 Yb Cl1 Yb 89.59(4) . . . 2_666 ?
Cl1 Yb Cl1 Yb 0.0 2_666 . . 2_666 ?
C2 Yb Cl1 Yb 172.97(10) . . . 2_666 ?
Li Yb Cl1 Yb -44.08(16) . . . 2_666 ?
Li Yb Cl1 Yb 83.3(2) 2_666 . . 2_666 ?
O2 Yb Cl2 Li -80.8(2) . . . . ?
C13 Yb Cl2 Li -155.2(3) . . . . ?
O1 Yb Cl2 Li 135.3(2) . . . . ?
Cl3 Yb Cl2 Li -0.3(3) . . . . ?
Cl1 Yb Cl2 Li 61.1(2) . . . . ?
Cl1 Yb Cl2 Li -10.4(2) 2_666 . . . ?
C2 Yb Cl2 Li 137.4(3) . . . . ?
Li Yb Cl2 Li 46.3(4) 2_666 . . . ?
O2 Yb Cl3 Li 136.4(2) . . . 2_666 ?
C13 Yb Cl3 Li -148.9(3) . . . 2_666 ?
O1 Yb Cl3 Li -78.2(2) . . . 2_666 ?
Cl2 Yb Cl3 Li 55.8(3) . . . 2_666 ?
Cl1 Yb Cl3 Li -6.5(2) . . . 2_666 ?
Cl1 Yb Cl3 Li 65.8(2) 2_666 . . 2_666 ?
C2 Yb Cl3 Li -83.6(2) . . . 2_666 ?
Li Yb Cl3 Li 55.5(4) . . . 2_666 ?
O2 Yb O1 C2 95.5(3) . . . . ?
C13 Yb O1 C2 72.5(3) . . . . ?
Cl2 Yb O1 C2 175.1(3) . . . . ?
Cl3 Yb O1 C2 -13.0(3) . . . . ?
Cl1 Yb O1 C2 -90.1(3) . . . . ?
Cl1 Yb O1 C2 -118.6(2) 2_666 . . . ?
Li Yb O1 C2 -155.5(3) . . . . ?
Li Yb O1 C2 -52.2(3) 2_666 . . . ?
O2 Yb O1 C1 -110.0(4) . . . . ?
C13 Yb O1 C1 -133.0(4) . . . . ?
Cl2 Yb O1 C1 -30.3(3) . . . . ?
Cl3 Yb O1 C1 141.5(3) . . . . ?
Cl1 Yb O1 C1 64.4(3) . . . . ?
Cl1 Yb O1 C1 35.9(4) 2_666 . . . ?
C2 Yb O1 C1 154.5(5) . . . . ?
Li Yb O1 C1 -0.9(4) . . . . ?
Li Yb O1 C1 102.3(4) 2_666 . . . ?
C13 Yb O2 C19 61.7(3) . . . . ?
O1 Yb O2 C19 39.3(3) . . . . ?
Cl2 Yb O2 C19 -38.2(3) . . . . ?
Cl3 Yb O2 C19 152.9(3) . . . . ?
Cl1 Yb O2 C19 -132.0(2) . . . . ?
Cl1 Yb O2 C19 -119.5(3) 2_666 . . . ?
C2 Yb O2 C19 77.4(3) . . . . ?
Li Yb O2 C19 -78.4(3) . . . . ?
Li Yb O2 C19 -177.3(3) 2_666 . . . ?
C13 Yb O2 C20 -93.5(4) . . . . ?
O1 Yb O2 C20 -116.0(4) . . . . ?
Cl2 Yb O2 C20 166.6(4) . . . . ?
Cl3 Yb O2 C20 -2.3(4) . . . . ?
Cl1 Yb O2 C20 72.8(4) . . . . ?
Cl1 Yb O2 C20 85.3(4) 2_666 . . . ?
C2 Yb O2 C20 -77.8(4) . . . . ?
Li Yb O2 C20 126.4(4) . . . . ?
Li Yb O2 C20 27.5(4) 2_666 . . . ?
Yb Cl2 Li O3 137.5(4) . . . . ?
Yb Cl2 Li Cl3 -90.5(4) . . . 2_666 ?
Yb Cl2 Li Cl1 12.5(3) . . . 2_666 ?
Yb Cl2 Li Yb -36.7(3) . . . 2_666 ?
O2 Yb Li O3 33.2(6) . . . . ?
C13 Yb Li O3 -27.9(7) . . . . ?
O1 Yb Li O3 -112.1(6) . . . . ?
Cl2 Yb Li O3 -63.6(5) . . . . ?
Cl3 Yb Li O3 116.3(5) . . . . ?
Cl1 Yb Li O3 -178.0(6) . . . . ?
Cl1 Yb Li O3 100.9(7) 2_666 . . . ?
C2 Yb Li O3 -125.4(5) . . . . ?
Li Yb Li O3 149.0(7) 2_666 . . . ?
O2 Yb Li Cl3 -147.2(3) . . . 2_666 ?
C13 Yb Li Cl3 151.8(2) . . . 2_666 ?
O1 Yb Li Cl3 67.6(3) . . . 2_666 ?
Cl2 Yb Li Cl3 116.0(5) . . . 2_666 ?
Cl3 Yb Li Cl3 -64.0(4) . . . 2_666 ?
Cl1 Yb Li Cl3 1.6(3) . . . 2_666 ?
Cl1 Yb Li Cl3 -79.4(3) 2_666 . . 2_666 ?
C2 Yb Li Cl3 54.3(4) . . . 2_666 ?
Li Yb Li Cl3 -31.3(2) 2_666 . . 2_666 ?
O2 Yb Li Cl2 96.80(19) . . . . ?
C13 Yb Li Cl2 35.8(4) . . . . ?
O1 Yb Li Cl2 -48.5(2) . . . . ?
Cl3 Yb Li Cl2 179.93(8) . . . . ?
Cl1 Yb Li Cl2 -114.4(2) . . . . ?
Cl1 Yb Li Cl2 164.6(3) 2_666 . . . ?
C2 Yb Li Cl2 -61.8(3) . . . . ?
Li Yb Li Cl2 -147.3(3) 2_666 . . . ?
O2 Yb Li Cl1 -67.76(17) . . . 2_666 ?
C13 Yb Li Cl1 -128.79(19) . . . 2_666 ?
O1 Yb Li Cl1 146.97(15) . . . 2_666 ?
Cl2 Yb Li Cl1 -164.6(3) . . . 2_666 ?
Cl3 Yb Li Cl1 15.4(3) . . . 2_666 ?
Cl1 Yb Li Cl1 81.04(15) . . . 2_666 ?
C2 Yb Li Cl1 133.67(17) . . . 2_666 ?
Li Yb Li Cl1 48.12(11) 2_666 . . 2_666 ?
O2 Yb Li Yb -115.88(16) . . . 2_666 ?
C13 Yb Li Yb -176.91(15) . . . 2_666 ?
O1 Yb Li Yb 98.85(15) . . . 2_666 ?
Cl2 Yb Li Yb 147.3(3) . . . 2_666 ?
Cl3 Yb Li Yb -32.7(2) . . . 2_666 ?
Cl1 Yb Li Yb 32.92(10) . . . 2_666 ?
Cl1 Yb Li Yb -48.12(11) 2_666 . . 2_666 ?
C2 Yb Li Yb 85.6(2) . . . 2_666 ?
Li Yb Li Yb 0.0 2_666 . . 2_666 ?
C1 O1 C2 C3 -38.5(6) . . . . ?
Yb O1 C2 C3 119.5(5) . . . . ?
C1 O1 C2 C7 142.4(4) . . . . ?
Yb O1 C2 C7 -59.6(4) . . . . ?
C1 O1 C2 Yb -158.0(4) . . . . ?
O2 Yb C2 C3 150.7(5) . . . . ?
C13 Yb C2 C3 167.3(6) . . . . ?
O1 Yb C2 C3 -94.6(6) . . . . ?
Cl2 Yb C2 C3 -99.7(5) . . . . ?
Cl3 Yb C2 C3 72.7(5) . . . . ?
Cl1 Yb C2 C3 -11.1(5) . . . . ?
Cl1 Yb C2 C3 1.4(6) 2_666 . . . ?
Li Yb C2 C3 -62.9(6) . . . . ?
Li Yb C2 C3 32.1(5) 2_666 . . . ?
O2 Yb C2 O1 -114.7(3) . . . . ?
C13 Yb C2 O1 -98.1(3) . . . . ?
Cl2 Yb C2 O1 -5.0(3) . . . . ?
Cl3 Yb C2 O1 167.3(3) . . . . ?
Cl1 Yb C2 O1 83.5(2) . . . . ?
Cl1 Yb C2 O1 96.1(3) 2_666 . . . ?
Li Yb C2 O1 31.7(3) . . . . ?
Li Yb C2 O1 126.7(3) 2_666 . . . ?
O2 Yb C2 C7 15.4(4) . . . . ?
C13 Yb C2 C7 32.0(3) . . . . ?
O1 Yb C2 C7 130.0(4) . . . . ?
Cl2 Yb C2 C7 125.0(3) . . . . ?
Cl3 Yb C2 C7 -62.6(3) . . . . ?
Cl1 Yb C2 C7 -146.4(3) . . . . ?
Cl1 Yb C2 C7 -133.9(2) 2_666 . . . ?
Li Yb C2 C7 161.8(3) . . . . ?
Li Yb C2 C7 -103.3(3) 2_666 . . . ?
O1 C2 C3 C4 -178.3(6) . . . . ?
C7 C2 C3 C4 0.8(9) . . . . ?
Yb C2 C3 C4 -123.6(6) . . . . ?
C2 C3 C4 C5 1.8(10) . . . . ?
C3 C4 C5 C6 -1.7(10) . . . . ?
C4 C5 C6 C7 -0.9(9) . . . . ?
C5 C6 C7 C2 3.2(7) . . . . ?
C5 C6 C7 C8 -173.4(5) . . . . ?
C3 C2 C7 C6 -3.2(7) . . . . ?
O1 C2 C7 C6 176.0(4) . . . . ?
Yb C2 C7 C6 138.7(4) . . . . ?
C3 C2 C7 C8 173.4(5) . . . . ?
O1 C2 C7 C8 -7.4(7) . . . . ?
Yb C2 C7 C8 -44.8(4) . . . . ?
C6 C7 C8 C9 37.2(6) . . . . ?
C2 C7 C8 C9 -139.2(5) . . . . ?
C6 C7 C8 C13 -145.3(5) . . . . ?
C2 C7 C8 C13 38.3(7) . . . . ?
C13 C8 C9 C10 2.0(7) . . . . ?
C7 C8 C9 C10 179.4(4) . . . . ?
C8 C9 C10 C11 -2.5(7) . . . . ?
C9 C10 C11 C12 0.2(8) . . . . ?
C10 C11 C12 C13 2.6(7) . . . . ?
C10 C11 C12 C14 -173.3(5) . . . . ?
C9 C8 C13 C12 0.8(6) . . . . ?
C7 C8 C13 C12 -176.6(4) . . . . ?
C9 C8 C13 Yb -175.7(3) . . . . ?
C7 C8 C13 Yb 6.9(5) . . . . ?
C11 C12 C13 C8 -3.0(6) . . . . ?
C14 C12 C13 C8 172.7(4) . . . . ?
C11 C12 C13 Yb 173.4(3) . . . . ?
C14 C12 C13 Yb -10.9(6) . . . . ?
O2 Yb C13 C8 148.3(3) . . . . ?
O1 Yb C13 C8 -45.7(3) . . . . ?
Cl2 Yb C13 C8 -124.7(3) . . . . ?
Cl3 Yb C13 C8 60.1(3) . . . . ?
Cl1 Yb C13 C8 -18.0(4) . . . . ?
Cl1 Yb C13 C8 146.2(3) 2_666 . . . ?
C2 Yb C13 C8 -20.5(3) . . . . ?
Li Yb C13 C8 -147.3(3) . . . . ?
Li Yb C13 C8 36.3(4) 2_666 . . . ?
O2 Yb C13 C12 -27.9(3) . . . . ?
O1 Yb C13 C12 138.1(4) . . . . ?
Cl2 Yb C13 C12 59.1(3) . . . . ?
Cl3 Yb C13 C12 -116.1(3) . . . . ?
Cl1 Yb C13 C12 165.8(3) . . . . ?
Cl1 Yb C13 C12 -30.0(4) 2_666 . . . ?
C2 Yb C13 C12 163.3(4) . . . . ?
Li Yb C13 C12 36.5(5) . . . . ?
Li Yb C13 C12 -139.9(4) 2_666 . . . ?
C11 C12 C14 C19 -144.4(5) . . . . ?
C13 C12 C14 C19 39.7(6) . . . . ?
C11 C12 C14 C15 38.6(6) . . . . ?
C13 C12 C14 C15 -137.3(4) . . . . ?
C19 C14 C15 C16 0.4(7) . . . . ?
C12 C14 C15 C16 177.6(4) . . . . ?
C14 C15 C16 C17 0.5(7) . . . . ?
C15 C16 C17 C18 -0.5(8) . . . . ?
C16 C17 C18 C19 -0.4(8) . . . . ?
C15 C14 C19 C18 -1.3(7) . . . . ?
C12 C14 C19 C18 -178.5(4) . . . . ?
C15 C14 C19 O2 176.8(4) . . . . ?
C12 C14 C19 O2 -0.3(6) . . . . ?
C17 C18 C19 C14 1.3(7) . . . . ?
C17 C18 C19 O2 -176.8(4) . . . . ?
C20 O2 C19 C14 97.8(5) . . . . ?
Yb O2 C19 C14 -60.5(4) . . . . ?
C20 O2 C19 C18 -83.9(5) . . . . ?
Yb O2 C19 C18 117.7(4) . . . . ?
Cl3 Li O3 C21 -123.9(7) 2_666 . . . ?
Cl2 Li O3 C21 14.4(8) . . . . ?
Cl1 Li O3 C21 122.9(7) 2_666 . . . ?
Yb Li O3 C21 55.7(9) . . . . ?
Yb Li O3 C21 -173.3(6) 2_666 . . . ?
Cl3 Li O3 C24' 88.4(9) 2_666 . . . ?
Cl2 Li O3 C24' -133.3(8) . . . . ?
Cl1 Li O3 C24' -24.8(10) 2_666 . . . ?
Yb Li O3 C24' -92.0(9) . . . . ?
Yb Li O3 C24' 39.0(11) 2_666 . . . ?
Cl3 Li O3 C24 -1.6(10) 2_666 . . . ?
Cl2 Li O3 C24 136.7(9) . . . . ?
Cl1 Li O3 C24 -114.8(10) 2_666 . . . ?
Yb Li O3 C24 178.0(9) . . . . ?
Yb Li O3 C24 -51.0(11) 2_666 . . . ?
C24' O3 C21 C22 -19.4(10) . . . . ?
C24 O3 C21 C22 57.0(10) . . . . ?
Li O3 C21 C22 -172.2(7) . . . . ?
O3 C21 C22 C23' 39.7(11) . . . . ?
O3 C21 C22 C23 -37.7(12) . . . . ?
C21 C22 C23 C24 3.1(18) . . . . ?
C23' C22 C23 C24 -96.4(17) . . . . ?
C22 C23 C24 O3 28.3(18) . . . . ?
C21 O3 C24 C23 -50.3(14) . . . . ?
C24' O3 C24 C23 53.2(13) . . . . ?
Li O3 C24 C23 174.6(11) . . . . ?
C21 C22 C23' C24' -43.1(12) . . . . ?
C23 C22 C23' C24' 53.8(11) . . . . ?
C21 O3 C24' C23' -9.2(13) . . . . ?
C24 O3 C24' C23' -103.4(13) . . . . ?
Li O3 C24' C23' 143.5(10) . . . . ?
C22 C23' C24' O3 32.9(14) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C28 C29 C30 C31 177.5(12) . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C25 C30 C31 -177.5(12) . . . . ?
C30' C25' C26' C27' 0.0 . . . . ?
C25' C26' C27' C28' 0.0 . . . . ?
C26' C27' C28' C29' 0.0 . . . . ?
C27' C28' C29' C30' 0.0 . . . . ?
C28' C29' C30' C25' 0.0 . . . . ?
C28' C29' C30' C31' 178.2(12) . . . . ?
C26' C25' C30' C29' 0.0 . . . . ?
C26' C25' C30' C31' -178.3(12) . . . . ?
