#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/42/7004267.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_7004267
loop_
_publ_author_name
'Qi, Ruipeng'
'Liu, Bao'
'Xu, Xiaoping'
'Yang, Zijian'
'Yao, Yingming'
'Zhang, Yong'
'Shen, Qi'
_publ_section_title
;
 Synthesis, characterization and reactivity of heteroleptic rare earth
 metal bis(phenolate) complexes
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              5016
_journal_page_last               5024
_journal_paper_doi               10.1039/b804914a
_journal_year                    2008
_chemical_formula_moiety         'C58 H84 Li O7 Yb, C7 H8, 0.5(C4 H8 O)'
_chemical_formula_sum            'C67 H96 Li O7.5 Yb'
_chemical_formula_weight         1201.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.862(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.070(6)
_cell_length_b                   14.625(2)
_cell_length_c                   26.306(4)
_cell_measurement_reflns_used    20255
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     12726(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            59679
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_T_max  0.545
_exptl_absorpt_correction_T_min  0.389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5048
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.855
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         11654
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0563
_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)+(0.0518P)²+51.2738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                10075
_reflns_number_total             11654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804914a.txt
_cod_data_source_block           complex9
_cod_original_cell_volume        12726(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C67 H96 Li O7.50 Yb'
_cod_database_code               7004267
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Yb1 Yb 0.376574(6) 0.614779(15) 0.146743(8) 0.02768(9) Uani 1 1 d . . .
O1 O 0.34913(11) 0.5354(2) 0.08301(13) 0.0340(8) Uani 1 1 d . . .
O2 O 0.39265(10) 0.7459(2) 0.11740(13) 0.0317(8) Uani 1 1 d . . .
O3 O 0.38431(11) 0.5511(2) 0.21901(13) 0.0329(8) Uani 1 1 d . . .
O4 O 0.33397(10) 0.7079(2) 0.16658(13) 0.0300(8) Uani 1 1 d . . .
O5 O 0.43893(12) 0.5536(3) 0.14270(16) 0.0490(11) Uani 1 1 d . . .
O6 O 0.34592(14) 0.9264(3) 0.17818(18) 0.0576(12) Uani 1 1 d . . .
O7 O 0.32157(12) 0.8856(3) 0.06591(16) 0.0455(10) Uani 1 1 d . . .
O8 O 0.4962(5) 0.1508(10) 0.1685(6) 0.110(4) Uiso 0.50 1 d PD . .
C1 C 0.33816(15) 0.5167(4) 0.0313(2) 0.0303(12) Uani 1 1 d . . .
C2 C 0.32818(15) 0.4278(4) 0.0126(2) 0.0324(12) Uani 1 1 d . . .
C3 C 0.31789(16) 0.4151(4) -0.0417(2) 0.0379(13) Uani 1 1 d . . .
H3 H 0.3116 0.3550 -0.0548 0.045 Uiso 1 1 calc R . .
C4 C 0.31635(16) 0.4860(4) -0.0777(2) 0.0366(13) Uani 1 1 d . . .
C5 C 0.32587(15) 0.5719(4) -0.0579(2) 0.0331(12) Uani 1 1 d . . .
H5 H 0.3251 0.6212 -0.0816 0.040 Uiso 1 1 calc R . .
C6 C 0.33662(15) 0.5898(4) -0.0042(2) 0.0298(12) Uani 1 1 d . . .
C7 C 0.41125(15) 0.7481(3) 0.07699(19) 0.0271(11) Uani 1 1 d . . .
C8 C 0.45098(15) 0.7842(3) 0.0843(2) 0.0290(11) Uani 1 1 d . . .
C9 C 0.46965(16) 0.7745(4) 0.0429(2) 0.0316(12) Uani 1 1 d . . .
H9 H 0.4965 0.7965 0.0474 0.038 Uiso 1 1 calc R . .
C10 C 0.45103(17) 0.7343(4) -0.0045(2) 0.0372(13) Uani 1 1 d . . .
C11 C 0.41131(16) 0.7066(4) -0.0115(2) 0.0332(12) Uani 1 1 d . . .
H11 H 0.3975 0.6823 -0.0445 0.040 Uiso 1 1 calc R . .
C12 C 0.39109(15) 0.7133(3) 0.0280(2) 0.0283(11) Uani 1 1 d . . .
C13 C 0.34642(15) 0.6857(4) 0.0153(2) 0.0338(12) Uani 1 1 d . . .
H13A H 0.3363 0.6941 0.0473 0.041 Uiso 1 1 calc R . .
H13B H 0.3312 0.7285 -0.0114 0.041 Uiso 1 1 calc R . .
C14 C 0.32992(17) 0.3465(4) 0.0501(2) 0.0400(13) Uani 1 1 d . . .
C15 C 0.3172(2) 0.2559(4) 0.0215(3) 0.0494(16) Uani 1 1 d . . .
H15A H 0.3355 0.2416 -0.0010 0.074 Uiso 1 1 calc R . .
H15B H 0.2895 0.2613 -0.0001 0.074 Uiso 1 1 calc R . .
H15C H 0.3183 0.2068 0.0471 0.074 Uiso 1 1 calc R . .
C16 C 0.3015(2) 0.3628(4) 0.0868(2) 0.0467(15) Uani 1 1 d . . .
H16A H 0.3043 0.3124 0.1120 0.070 Uiso 1 1 calc R . .
H16B H 0.2735 0.3657 0.0661 0.070 Uiso 1 1 calc R . .
H16C H 0.3086 0.4205 0.1056 0.070 Uiso 1 1 calc R . .
C17 C 0.37333(18) 0.3346(4) 0.0824(3) 0.0489(15) Uani 1 1 d . . .
H17A H 0.3913 0.3250 0.0588 0.073 Uiso 1 1 calc R . .
H17B H 0.3748 0.2816 0.1055 0.073 Uiso 1 1 calc R . .
H17C H 0.3817 0.3896 0.1034 0.073 Uiso 1 1 calc R . .
C18 C 0.30528(19) 0.4670(5) -0.1357(2) 0.0487(16) Uani 1 1 d . . .
H18A H 0.2959 0.5236 -0.1548 0.073 Uiso 1 1 calc R . .
H18B H 0.2837 0.4212 -0.1436 0.073 Uiso 1 1 calc R . .
H18C H 0.3290 0.4439 -0.1465 0.073 Uiso 1 1 calc R . .
C19 C 0.47358(17) 0.8299(4) 0.1348(2) 0.0433(15) Uani 1 1 d . . .
C20 C 0.51248(18) 0.8788(4) 0.1293(2) 0.0479(16) Uani 1 1 d . . .
H20A H 0.5311 0.8339 0.1203 0.072 Uiso 1 1 calc R . .
H20B H 0.5254 0.9083 0.1626 0.072 Uiso 1 1 calc R . .
H20C H 0.5057 0.9250 0.1017 0.072 Uiso 1 1 calc R . .
C21 C 0.4869(2) 0.7583(7) 0.1775(3) 0.081(3) Uani 1 1 d . . .
H21A H 0.4630 0.7297 0.1854 0.122 Uiso 1 1 calc R . .
H21B H 0.5031 0.7875 0.2092 0.122 Uiso 1 1 calc R . .
H21C H 0.5032 0.7115 0.1655 0.122 Uiso 1 1 calc R . .
C22 C 0.4472(2) 0.9037(6) 0.1518(3) 0.084(3) Uani 1 1 d . . .
H22A H 0.4379 0.9471 0.1231 0.126 Uiso 1 1 calc R . .
H22B H 0.4631 0.9361 0.1825 0.126 Uiso 1 1 calc R . .
H22C H 0.4238 0.8748 0.1607 0.126 Uiso 1 1 calc R . .
C23 C 0.4737(2) 0.7249(5) -0.0472(3) 0.0602(19) Uani 1 1 d . . .
H23A H 0.4791 0.7858 -0.0596 0.090 Uiso 1 1 calc R . .
H23B H 0.4573 0.6898 -0.0764 0.090 Uiso 1 1 calc R . .
H23C H 0.4993 0.6931 -0.0333 0.090 Uiso 1 1 calc R . .
C24 C 0.39462(15) 0.5508(4) 0.2716(2) 0.0298(12) Uani 1 1 d . . .
C25 C 0.39679(15) 0.4689(4) 0.30087(19) 0.0285(11) Uani 1 1 d . . .
C26 C 0.40966(15) 0.4757(4) 0.3557(2) 0.0328(12) Uani 1 1 d . . .
H26 H 0.4118 0.4210 0.3757 0.039 Uiso 1 1 calc R . .
C27 C 0.41936(16) 0.5572(4) 0.3822(2) 0.0342(13) Uani 1 1 d . . .
C28 C 0.41519(15) 0.6362(4) 0.3528(2) 0.0327(12) Uani 1 1 d . . .
H28 H 0.4214 0.6932 0.3703 0.039 Uiso 1 1 calc R . .
C29 C 0.40215(15) 0.6353(3) 0.2981(2) 0.0290(12) Uani 1 1 d . . .
C30 C 0.31936(15) 0.7210(4) 0.2101(2) 0.0296(12) Uani 1 1 d . . .
C31 C 0.27696(16) 0.7162(4) 0.2057(2) 0.0342(13) Uani 1 1 d . . .
C32 C 0.26353(18) 0.7430(4) 0.2499(2) 0.0447(15) Uani 1 1 d . . .
H32 H 0.2353 0.7438 0.2473 0.054 Uiso 1 1 calc R . .
C33 C 0.28922(19) 0.7684(4) 0.2969(2) 0.0442(15) Uani 1 1 d . . .
C34 C 0.33033(18) 0.7627(4) 0.3010(2) 0.0386(14) Uani 1 1 d . . .
H34 H 0.3485 0.7758 0.3336 0.046 Uiso 1 1 calc R . .
C35 C 0.34575(16) 0.7381(3) 0.2583(2) 0.0300(12) Uani 1 1 d . . .
C36 C 0.39104(15) 0.7239(4) 0.2686(2) 0.0320(12) Uani 1 1 d . . .
H36A H 0.3993 0.7216 0.2350 0.038 Uiso 1 1 calc R . .
H36B H 0.4053 0.7755 0.2895 0.038 Uiso 1 1 calc R . .
C37 C 0.38298(17) 0.3788(4) 0.2740(2) 0.0350(13) Uani 1 1 d . . .
C38 C 0.3880(2) 0.2985(4) 0.3129(2) 0.0473(15) Uani 1 1 d . . .
H38A H 0.4167 0.2900 0.3295 0.071 Uiso 1 1 calc R . .
H38B H 0.3772 0.2427 0.2941 0.071 Uiso 1 1 calc R . .
H38C H 0.3733 0.3119 0.3398 0.071 Uiso 1 1 calc R . .
C39 C 0.40735(19) 0.3524(4) 0.2339(2) 0.0428(14) Uani 1 1 d . . .
H39A H 0.4036 0.3992 0.2064 0.064 Uiso 1 1 calc R . .
H39B H 0.3979 0.2933 0.2181 0.064 Uiso 1 1 calc R . .
H39C H 0.4361 0.3481 0.2515 0.064 Uiso 1 1 calc R . .
C40 C 0.33821(18) 0.3841(4) 0.2461(2) 0.0445(15) Uani 1 1 d . . .
H40A H 0.3221 0.3933 0.2720 0.067 Uiso 1 1 calc R . .
H40B H 0.3300 0.3269 0.2270 0.067 Uiso 1 1 calc R . .
H40C H 0.3338 0.4353 0.2214 0.067 Uiso 1 1 calc R . .
C41 C 0.43221(19) 0.5600(5) 0.4413(2) 0.0477(16) Uani 1 1 d . . .
H41A H 0.4536 0.6056 0.4523 0.072 Uiso 1 1 calc R . .
H41B H 0.4424 0.4997 0.4546 0.072 Uiso 1 1 calc R . .
H41C H 0.4090 0.5763 0.4554 0.072 Uiso 1 1 calc R . .
C42 C 0.24763(16) 0.6769(4) 0.1572(2) 0.0420(14) Uani 1 1 d . . .
C43 C 0.20359(19) 0.6826(6) 0.1611(3) 0.072(2) Uani 1 1 d . . .
H43A H 0.2005 0.6494 0.1922 0.108 Uiso 1 1 calc R . .
H43B H 0.1860 0.6551 0.1298 0.108 Uiso 1 1 calc R . .
H43C H 0.1961 0.7468 0.1636 0.108 Uiso 1 1 calc R . .
C44 C 0.2583(2) 0.5765(5) 0.1518(3) 0.0621(19) Uani 1 1 d . . .
H44A H 0.2857 0.5722 0.1462 0.093 Uiso 1 1 calc R . .
H44B H 0.2390 0.5495 0.1219 0.093 Uiso 1 1 calc R . .
H44C H 0.2571 0.5435 0.1838 0.093 Uiso 1 1 calc R . .
C45 C 0.24964(18) 0.7287(5) 0.1071(2) 0.0495(16) Uani 1 1 d . . .
H45A H 0.2449 0.7940 0.1117 0.074 Uiso 1 1 calc R . .
H45B H 0.2289 0.7050 0.0776 0.074 Uiso 1 1 calc R . .
H45C H 0.2764 0.7203 0.1001 0.074 Uiso 1 1 calc R . .
C46 C 0.2729(2) 0.7989(6) 0.3427(3) 0.071(2) Uani 1 1 d . . .
H46A H 0.2536 0.7535 0.3494 0.107 Uiso 1 1 calc R . .
H46B H 0.2593 0.8580 0.3347 0.107 Uiso 1 1 calc R . .
H46C H 0.2953 0.8051 0.3739 0.107 Uiso 1 1 calc R . .
C47 C 0.4501(2) 0.5348(5) 0.0933(3) 0.0576(19) Uani 1 1 d . . .
H47A H 0.4653 0.5868 0.0834 0.069 Uiso 1 1 calc R . .
H47B H 0.4257 0.5237 0.0648 0.069 Uiso 1 1 calc R . .
C48 C 0.4764(2) 0.4496(5) 0.1039(4) 0.081(3) Uani 1 1 d . . .
H48A H 0.4624 0.3970 0.0837 0.098 Uiso 1 1 calc R . .
H48B H 0.5022 0.4598 0.0937 0.098 Uiso 1 1 calc R . .
C49 C 0.4840(3) 0.4316(8) 0.1605(5) 0.132(5) Uani 1 1 d . . .
H49A H 0.5130 0.4190 0.1755 0.159 Uiso 1 1 calc R . .
H49B H 0.4681 0.3784 0.1673 0.159 Uiso 1 1 calc R . .
C50 C 0.4712(2) 0.5169(6) 0.1841(3) 0.076(3) Uani 1 1 d . . .
H50A H 0.4613 0.5024 0.2156 0.091 Uiso 1 1 calc R . .
H50B H 0.4939 0.5608 0.1937 0.091 Uiso 1 1 calc R . .
C51 C 0.3734(3) 0.9698(6) 0.2214(4) 0.087(3) Uani 1 1 d D . .
C52 C 0.3553(6) 1.0664(14) 0.2242(11) 0.098(8) Uiso 0.40 1 d PD . .
C52' C 0.3492(5) 1.0319(13) 0.2480(7) 0.102(6) Uiso 0.60 1 d PD . .
C53 C 0.3108(5) 1.0577(14) 0.1992(8) 0.065(5) Uiso 0.40 1 d PD . .
C53' C 0.3055(4) 1.0145(11) 0.2232(6) 0.084(4) Uiso 0.60 1 d PD . .
C54 C 0.3054(3) 0.9608(7) 0.1755(4) 0.109(4) Uani 1 1 d . . .
C55 C 0.28020(19) 0.8991(5) 0.0360(3) 0.0532(17) Uani 1 1 d . . .
H55A H 0.2619 0.9074 0.0596 0.064 Uiso 1 1 calc R . .
H55B H 0.2709 0.8458 0.0131 0.064 Uiso 1 1 calc R . .
C56 C 0.2810(2) 0.9839(6) 0.0037(3) 0.072(2) Uani 1 1 d . . .
H56A H 0.2601 0.9815 -0.0297 0.086 Uiso 1 1 calc R . .
H56B H 0.2769 1.0397 0.0231 0.086 Uiso 1 1 calc R . .
C57 C 0.3227(2) 0.9805(5) -0.0054(3) 0.064(2) Uani 1 1 d . . .
H57A H 0.3239 0.9385 -0.0345 0.077 Uiso 1 1 calc R . .
H57B H 0.3319 1.0420 -0.0133 0.077 Uiso 1 1 calc R . .
C58 C 0.3474(2) 0.9454(5) 0.0455(3) 0.0554(18) Uani 1 1 d . . .
H58A H 0.3713 0.9116 0.0401 0.066 Uiso 1 1 calc R . .
H58B H 0.3569 0.9965 0.0700 0.066 Uiso 1 1 calc R . .
C59 C 0.4102(2) 0.9980(5) 0.4290(3) 0.063(2) Uani 1 1 d . . .
C60 C 0.3906(2) 0.9184(6) 0.4135(3) 0.071(2) Uani 1 1 d . . .
H60 H 0.3722 0.9154 0.3802 0.085 Uiso 1 1 calc R . .
C61 C 0.3965(2) 0.8441(6) 0.4440(4) 0.070(2) Uani 1 1 d . . .
H61 H 0.3825 0.7892 0.4315 0.084 Uiso 1 1 calc R . .
C62 C 0.4219(3) 0.8452(6) 0.4924(4) 0.080(3) Uani 1 1 d . . .
H62 H 0.4258 0.7921 0.5138 0.096 Uiso 1 1 calc R . .
C63 C 0.4423(3) 0.9275(7) 0.5101(4) 0.089(3) Uani 1 1 d . . .
H63 H 0.4600 0.9312 0.5439 0.107 Uiso 1 1 calc R . .
C64 C 0.4360(2) 1.0024(6) 0.4774(3) 0.073(2) Uani 1 1 d . . .
H64 H 0.4498 1.0579 0.4887 0.088 Uiso 1 1 calc R . .
C65 C 0.4034(3) 1.0809(8) 0.3936(5) 0.116(4) Uani 1 1 d . . .
H65A H 0.3805 1.0696 0.3637 0.174 Uiso 1 1 calc R . .
H65B H 0.4278 1.0927 0.3809 0.174 Uiso 1 1 calc R . .
H65C H 0.3976 1.1341 0.4132 0.174 Uiso 1 1 calc R . .
C66 C 0.5214(10) 0.139(3) 0.2221(9) 0.192(15) Uiso 0.50 1 d PD . .
C67 C 0.5035(8) 0.153(2) 0.2708(10) 0.174(13) Uiso 0.50 1 d PD . .
C68 C 0.4624(6) 0.1381(16) 0.2334(9) 0.108(7) Uiso 0.50 1 d PD . .
C69 C 0.4566(7) 0.156(2) 0.1729(10) 0.153(10) Uiso 0.50 1 d PD . .
Li1 Li 0.3481(3) 0.8192(6) 0.1314(4) 0.038(2) Uani 1 1 d . . .
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'
Yb Yb -0.3850 5.5486 '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
O1 Yb1 O3 115.05(14) . . ?
O1 Yb1 O4 110.67(13) . . ?
O3 Yb1 O4 90.41(13) . . ?
O1 Yb1 O2 108.01(14) . . ?
O3 Yb1 O2 136.85(13) . . ?
O4 Yb1 O2 76.70(13) . . ?
O1 Yb1 O5 89.28(15) . . ?
O3 Yb1 O5 87.26(14) . . ?
O4 Yb1 O5 158.82(15) . . ?
O2 Yb1 O5 90.72(14) . . ?
O1 Yb1 C7 92.05(14) . . ?
O3 Yb1 C7 147.32(14) . . ?
O4 Yb1 C7 96.94(13) . . ?
O2 Yb1 C7 22.40(12) . . ?
O5 Yb1 C7 74.54(13) . . ?
O1 Yb1 Li1 111.4(2) . . ?
O3 Yb1 Li1 120.87(19) . . ?
O4 Yb1 Li1 38.76(18) . . ?
O2 Yb1 Li1 38.22(19) . . ?
O5 Yb1 Li1 128.1(2) . . ?
C7 Yb1 Li1 58.28(18) . . ?
C1 O1 Yb1 153.2(3) . . ?
C7 O2 Li1 131.2(4) . . ?
C7 O2 Yb1 119.9(3) . . ?
Li1 O2 Yb1 98.2(3) . . ?
C24 O3 Yb1 152.7(3) . . ?
C30 O4 Li1 117.0(4) . . ?
C30 O4 Yb1 134.1(3) . . ?
Li1 O4 Yb1 98.8(3) . . ?
C50 O5 C47 106.6(5) . . ?
C50 O5 Yb1 130.0(4) . . ?
C47 O5 Yb1 123.0(4) . . ?
C51 O6 C54 108.5(6) . . ?
C51 O6 Li1 135.9(5) . . ?
C54 O6 Li1 114.5(5) . . ?
C58 O7 C55 108.5(5) . . ?
C58 O7 Li1 115.3(5) . . ?
C55 O7 Li1 135.5(4) . . ?
C69 O8 C66 107(2) . . ?
C69 O8 C67 71.8(17) . 2_655 ?
C66 O8 C67 35.3(18) . 2_655 ?
O1 C1 C2 121.7(5) . . ?
O1 C1 C6 118.1(5) . . ?
C2 C1 C6 120.2(5) . . ?
C3 C2 C1 117.5(5) . . ?
C3 C2 C14 121.0(5) . . ?
C1 C2 C14 121.5(5) . . ?
C4 C3 C2 123.5(5) . . ?
C4 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
C5 C4 C3 117.2(5) . . ?
C5 C4 C18 122.2(6) . . ?
C3 C4 C18 120.6(5) . . ?
C4 C5 C6 122.5(5) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 119.1(5) . . ?
C5 C6 C13 120.2(5) . . ?
C1 C6 C13 120.8(5) . . ?
O2 C7 C12 119.5(4) . . ?
O2 C7 C8 120.5(4) . . ?
C12 C7 C8 120.0(4) . . ?
O2 C7 Yb1 37.7(2) . . ?
C12 C7 Yb1 98.3(3) . . ?
C8 C7 Yb1 129.7(3) . . ?
C9 C8 C7 116.9(5) . . ?
C9 C8 C19 119.8(5) . . ?
C7 C8 C19 123.3(5) . . ?
C10 C9 C8 123.4(5) . . ?
C10 C9 H9 118.3 . . ?
C8 C9 H9 118.3 . . ?
C11 C10 C9 117.8(5) . . ?
C11 C10 C23 122.1(5) . . ?
C9 C10 C23 120.1(5) . . ?
C12 C11 C10 121.8(5) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C7 119.7(5) . . ?
C11 C12 C13 117.8(5) . . ?
C7 C12 C13 122.5(4) . . ?
C6 C13 C12 116.6(4) . . ?
C6 C13 H13A 108.2 . . ?
C12 C13 H13A 108.2 . . ?
C6 C13 H13B 108.2 . . ?
C12 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
C17 C14 C15 107.3(5) . . ?
C17 C14 C16 109.9(5) . . ?
C15 C14 C16 107.1(5) . . ?
C17 C14 C2 109.1(5) . . ?
C15 C14 C2 112.9(5) . . ?
C16 C14 C2 110.5(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C19 C21 109.9(5) . . ?
C8 C19 C22 110.7(5) . . ?
C21 C19 C22 111.1(6) . . ?
C8 C19 C20 112.9(5) . . ?
C21 C19 C20 106.0(5) . . ?
C22 C19 C20 106.1(5) . . ?
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 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C23 H23A 109.5 . . ?
C10 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C10 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C24 C29 118.5(5) . . ?
O3 C24 C25 121.9(5) . . ?
C29 C24 C25 119.5(5) . . ?
C26 C25 C24 117.4(5) . . ?
C26 C25 C37 121.6(5) . . ?
C24 C25 C37 120.8(4) . . ?
C27 C26 C25 123.8(5) . . ?
C27 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
C28 C27 C26 117.4(5) . . ?
C28 C27 C41 121.3(5) . . ?
C26 C27 C41 121.2(5) . . ?
C27 C28 C29 122.2(5) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C28 C29 C24 119.4(5) . . ?
C28 C29 C36 119.9(5) . . ?
C24 C29 C36 120.2(5) . . ?
O4 C30 C35 120.2(4) . . ?
O4 C30 C31 119.4(5) . . ?
C35 C30 C31 120.4(5) . . ?
C32 C31 C30 116.4(5) . . ?
C32 C31 C42 121.2(5) . . ?
C30 C31 C42 122.2(5) . . ?
C33 C32 C31 123.6(5) . . ?
C33 C32 H32 118.2 . . ?
C31 C32 H32 118.2 . . ?
C34 C33 C32 117.8(5) . . ?
C34 C33 C46 121.0(6) . . ?
C32 C33 C46 121.2(6) . . ?
C33 C34 C35 121.5(5) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C30 C35 C34 119.6(5) . . ?
C30 C35 C36 123.3(4) . . ?
C34 C35 C36 117.0(5) . . ?
C29 C36 C35 109.2(4) . . ?
C29 C36 H36A 109.8 . . ?
C35 C36 H36A 109.8 . . ?
C29 C36 H36B 109.8 . . ?
C35 C36 H36B 109.8 . . ?
H36A C36 H36B 108.3 . . ?
C25 C37 C40 110.0(5) . . ?
C25 C37 C38 112.4(4) . . ?
C40 C37 C38 107.3(5) . . ?
C25 C37 C39 112.3(4) . . ?
C40 C37 C39 108.8(5) . . ?
C38 C37 C39 105.8(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C27 C41 H41A 109.5 . . ?
C27 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C27 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C42 C43 108.5(6) . . ?
C44 C42 C31 108.4(5) . . ?
C43 C42 C31 112.2(5) . . ?
C44 C42 C45 109.5(5) . . ?
C43 C42 C45 106.0(5) . . ?
C31 C42 C45 112.1(5) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C33 C46 H46A 109.5 . . ?
C33 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C33 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O5 C47 C48 105.0(6) . . ?
O5 C47 H47A 110.8 . . ?
C48 C47 H47A 110.8 . . ?
O5 C47 H47B 110.8 . . ?
C48 C47 H47B 110.8 . . ?
H47A C47 H47B 108.8 . . ?
C49 C48 C47 106.5(7) . . ?
C49 C48 H48A 110.4 . . ?
C47 C48 H48A 110.4 . . ?
C49 C48 H48B 110.4 . . ?
C47 C48 H48B 110.4 . . ?
H48A C48 H48B 108.6 . . ?
C48 C49 C50 105.7(7) . . ?
C48 C49 H49A 110.6 . . ?
C50 C49 H49A 110.6 . . ?
C48 C49 H49B 110.6 . . ?
C50 C49 H49B 110.6 . . ?
H49A C49 H49B 108.7 . . ?
O5 C50 C49 103.9(7) . . ?
O5 C50 H50A 111.0 . . ?
C49 C50 H50A 111.0 . . ?
O5 C50 H50B 111.0 . . ?
C49 C50 H50B 111.0 . . ?
H50A C50 H50B 109.0 . . ?
O6 C51 C52' 108.0(9) . . ?
O6 C51 C52 104.4(10) . . ?
C52' C51 C52 32.9(11) . . ?
C53 C52 C51 105.9(15) . . ?
C53' C52' C51 107.1(13) . . ?
C52 C53 C54 105.2(14) . . ?
C54 C53' C52' 105.0(12) . . ?
O6 C54 C53' 109.4(9) . . ?
O6 C54 C53 106.2(9) . . ?
C53' C54 C53 36.2(8) . . ?
O7 C55 C56 105.7(5) . . ?
O7 C55 H55A 110.6 . . ?
C56 C55 H55A 110.6 . . ?
O7 C55 H55B 110.6 . . ?
C56 C55 H55B 110.6 . . ?
H55A C55 H55B 108.7 . . ?
C57 C56 C55 102.0(6) . . ?
C57 C56 H56A 111.4 . . ?
C55 C56 H56A 111.4 . . ?
C57 C56 H56B 111.4 . . ?
C55 C56 H56B 111.4 . . ?
H56A C56 H56B 109.2 . . ?
C58 C57 C56 102.9(6) . . ?
C58 C57 H57A 111.2 . . ?
C56 C57 H57A 111.2 . . ?
C58 C57 H57B 111.2 . . ?
C56 C57 H57B 111.2 . . ?
H57A C57 H57B 109.1 . . ?
O7 C58 C57 106.3(5) . . ?
O7 C58 H58A 110.5 . . ?
C57 C58 H58A 110.5 . . ?
O7 C58 H58B 110.5 . . ?
C57 C58 H58B 110.5 . . ?
H58A C58 H58B 108.7 . . ?
C60 C59 C64 118.8(8) . . ?
C60 C59 C65 120.8(9) . . ?
C64 C59 C65 120.5(8) . . ?
C61 C60 C59 121.8(9) . . ?
C61 C60 H60 119.1 . . ?
C59 C60 H60 119.1 . . ?
C60 C61 C62 121.5(9) . . ?
C60 C61 H61 119.3 . . ?
C62 C61 H61 119.3 . . ?
C61 C62 C63 118.2(8) . . ?
C61 C62 H62 120.9 . . ?
C63 C62 H62 120.9 . . ?
C64 C63 C62 118.7(9) . . ?
C64 C63 H63 120.6 . . ?
C62 C63 H63 120.6 . . ?
C59 C64 C63 121.1(8) . . ?
C59 C64 H64 119.5 . . ?
C63 C64 H64 119.5 . . ?
C59 C65 H65A 109.5 . . ?
C59 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C59 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C68 92(3) 2_655 2_655 ?
C67 C66 O8 79(2) 2_655 . ?
C68 C66 O8 170(3) 2_655 . ?
C67 C66 C67 42(3) 2_655 . ?
C68 C66 C67 50.4(19) 2_655 . ?
O8 C66 C67 121(2) . . ?
C66 C67 C67 102(3) 2_655 2_655 ?
C66 C67 C68 156(5) 2_655 2_655 ?
C67 C67 C68 84(3) 2_655 2_655 ?
C66 C67 C68 50.0(19) 2_655 . ?
C67 C67 C68 52(2) 2_655 . ?
C68 C67 C68 132(2) 2_655 . ?
C66 C67 C66 133(4) 2_655 . ?
C67 C67 C66 36(2) 2_655 . ?
C68 C67 C66 47.8(15) 2_655 . ?
C68 C67 C66 86.1(19) . . ?
C66 C67 O8 65(2) 2_655 2_655 ?
C67 C67 O8 168(4) 2_655 2_655 ?
C68 C67 O8 108(2) 2_655 2_655 ?
C68 C67 O8 115(2) . 2_655 ?
C66 C67 O8 155(2) . 2_655 ?
C66 C67 C69 113(3) 2_655 2_655 ?
C67 C67 C69 144(4) 2_655 2_655 ?
C68 C67 C69 61.1(16) 2_655 2_655 ?
C68 C67 C69 163(2) . 2_655 ?
C66 C67 C69 108.7(18) . 2_655 ?
O8 C67 C69 48.5(10) 2_655 2_655 ?
C66 C68 C67 82(2) 2_655 2_655 ?
C66 C68 C67 38(2) 2_655 . ?
C67 C68 C67 44(2) 2_655 . ?
C66 C68 C69 157(3) 2_655 . ?
C67 C68 C69 76.6(19) 2_655 . ?
C67 C68 C69 120(2) . . ?
O8 C69 C68 100.7(18) . . ?
O8 C69 C67 59.7(15) . 2_655 ?
C68 C69 C67 42.3(14) . 2_655 ?
O2 Li1 O4 85.7(4) . . ?
O2 Li1 O7 108.4(4) . . ?
O4 Li1 O7 133.6(5) . . ?
O2 Li1 O6 133.3(5) . . ?
O4 Li1 O6 107.7(4) . . ?
O7 Li1 O6 94.2(4) . . ?
O2 Li1 Yb1 43.6(2) . . ?
O4 Li1 Yb1 42.5(2) . . ?
O7 Li1 Yb1 129.6(4) . . ?
O6 Li1 Yb1 136.1(4) . . ?
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
Yb1 O1 2.070(3) . ?
Yb1 O3 2.076(3) . ?
Yb1 O4 2.144(3) . ?
Yb1 O2 2.186(4) . ?
Yb1 O5 2.331(4) . ?
Yb1 C7 3.099(5) . ?
Yb1 Li1 3.138(9) . ?
O1 C1 1.350(6) . ?
O2 C7 1.362(6) . ?
O2 Li1 1.962(10) . ?
O3 C24 1.344(6) . ?
O4 C30 1.368(6) . ?
O4 Li1 1.988(10) . ?
O5 C50 1.452(7) . ?
O5 C47 1.464(7) . ?
O6 C51 1.437(9) . ?
O6 C54 1.456(9) . ?
O6 Li1 2.007(10) . ?
O7 C58 1.434(7) . ?
O7 C55 1.454(7) . ?
O7 Li1 1.995(10) . ?
O8 C69 1.383(17) . ?
O8 C66 1.475(19) . ?
O8 C67 1.59(3) 2_655 ?
C1 C2 1.403(8) . ?
C1 C6 1.411(7) . ?
C2 C3 1.399(7) . ?
C2 C14 1.538(8) . ?
C3 C4 1.395(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(8) . ?
C4 C18 1.509(7) . ?
C5 C6 1.397(7) . ?
C5 H5 0.9500 . ?
C6 C13 1.504(7) . ?
C7 C12 1.403(7) . ?
C7 C8 1.423(7) . ?
C8 C9 1.395(7) . ?
C8 C19 1.521(7) . ?
C9 C10 1.387(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(7) . ?
C10 C23 1.513(8) . ?
C11 C12 1.382(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.532(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C17 1.529(8) . ?
C14 C15 1.535(8) . ?
C14 C16 1.540(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.524(10) . ?
C19 C22 1.537(9) . ?
C19 C20 1.542(8) . ?
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 C29 1.412(7) . ?
C24 C25 1.416(7) . ?
C25 C26 1.407(7) . ?
C25 C37 1.516(7) . ?
C26 C27 1.381(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(8) . ?
C27 C41 1.512(7) . ?
C28 C29 1.401(7) . ?
C28 H28 0.9500 . ?
C29 C36 1.511(7) . ?
C30 C35 1.388(7) . ?
C30 C31 1.423(7) . ?
C31 C32 1.402(8) . ?
C31 C42 1.532(8) . ?
C32 C33 1.384(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(8) . ?
C33 C46 1.511(8) . ?
C34 C35 1.398(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.515(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C40 1.528(8) . ?
C37 C38 1.538(8) . ?
C37 C39 1.541(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C44 1.527(10) . ?
C42 C43 1.531(8) . ?
C42 C45 1.536(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.523(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.474(13) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.503(14) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52' 1.505(19) . ?
C51 C52 1.550(17) . ?
C52 C53 1.508(17) . ?
C52' C53' 1.499(15) . ?
C53 C54 1.54(2) . ?
C53' C54 1.480(17) . ?
C55 C56 1.508(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.498(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.492(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.356(11) . ?
C59 C64 1.363(11) . ?
C59 C65 1.513(12) . ?
C60 C61 1.337(12) . ?
C60 H60 0.9500 . ?
C61 C62 1.358(12) . ?
C61 H61 0.9500 . ?
C62 C63 1.411(13) . ?
C62 H62 0.9500 . ?
C63 C64 1.378(12) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 0.94(5) 2_655 ?
C66 C68 1.17(3) 2_655 ?
C66 C67 1.560(19) . ?
C67 C66 0.94(5) 2_655 ?
C67 C67 1.06(5) 2_655 ?
C67 C68 1.21(4) 2_655 ?
C67 C68 1.522(19) . ?
C67 O8 1.59(3) 2_655 ?
C67 C69 1.75(4) 2_655 ?
C68 C66 1.17(3) 2_655 ?
C68 C67 1.21(4) 2_655 ?
C68 C69 1.580(18) . ?
C69 C67 1.75(4) 2_655 ?
