#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:20:36 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179686 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/08/7000841.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_7000841
loop_
_publ_author_name
'Hitchcock, Peter B.'
'Khvostov, Alexei V.'
'Lappert, Michael F.'
'Protchenko, Andrey V.'
_publ_section_title
;
 Heteroleptic ytterbium(ii) complexes supported by a bulky
 β-diketiminato ligand
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              2383
_journal_page_last               2391
_journal_paper_doi               10.1039/b818969b
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C46 H46 O2 Yb, C7 H8'
_chemical_formula_sum            'C53 H54 O2 Yb'
_chemical_formula_weight         896
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2004-05-13T11:47:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                111.214(1)
_cell_angle_beta                 96.485(1)
_cell_angle_gamma                91.056(1)
_cell_formula_units_Z            4
_cell_length_a                   10.1293(2)
_cell_length_b                   20.7321(4)
_cell_length_c                   21.6554(5)
_cell_measurement_reflns_used    92121
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.682
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     4203.73(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.262183E-1
_diffrn_orient_matrix_UB_12      0.392123E-1
_diffrn_orient_matrix_UB_13      -0.143447E-1
_diffrn_orient_matrix_UB_21      0.904339E-1
_diffrn_orient_matrix_UB_22      0.29304E-2
_diffrn_orient_matrix_UB_23      -0.135236E-1
_diffrn_orient_matrix_UB_31      -0.323606E-1
_diffrn_orient_matrix_UB_32      -0.337919E-1
_diffrn_orient_matrix_UB_33      -0.458922E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            63001
_diffrn_reflns_theta_full        25.7
_diffrn_reflns_theta_max         25.7
_diffrn_reflns_theta_min         3.72
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.265
_exptl_absorpt_correction_T_max  0.7668
_exptl_absorpt_correction_T_min  0.6447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.11
_refine_diff_density_min         -1.741
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         15191
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0372P)²+27.7120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                12460
_reflns_number_total             15191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818969b.txt
_cod_data_source_block           (9)-may804
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000841
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 0.32234(3) 0.157614(16) 0.249762(16) 0.03689(10) Uani 1 1 d . . .
O1 O 0.3865(6) 0.2229(3) 0.3647(3) 0.0507(14) Uani 1 1 d . A 1
O2 O 0.5177(5) 0.2013(3) 0.2232(3) 0.0529(15) Uani 1 1 d . A 1
C1 C 0.3721(7) 0.0263(4) 0.2099(4) 0.0355(16) Uani 1 1 d . A 1
C2 C 0.3160(7) 0.0286(4) 0.2702(4) 0.0342(16) Uani 1 1 d . A 1
C3 C 0.1840(7) 0.0467(4) 0.2798(4) 0.0359(16) Uani 1 1 d . A 1
H3 H 0.1318 0.0574 0.2459 0.043 Uiso 1 1 calc R A 1
C4 C 0.1269(7) 0.0498(4) 0.3352(4) 0.0380(17) Uani 1 1 d . A 1
H4 H 0.0379 0.063 0.3389 0.046 Uiso 1 1 calc R A 1
C5 C 0.1976(8) 0.0340(4) 0.3859(4) 0.0445(19) Uani 1 1 d . A 1
H5 H 0.1589 0.036 0.4245 0.053 Uiso 1 1 calc R A 1
C6 C 0.3280(8) 0.0151(4) 0.3782(4) 0.0452(19) Uani 1 1 d . A 1
H6 H 0.3788 0.0035 0.412 0.054 Uiso 1 1 calc R A 1
C7 C 0.3835(7) 0.0128(4) 0.3233(4) 0.0391(17) Uani 1 1 d . A 1
H7 H 0.4728 -0.0001 0.3204 0.047 Uiso 1 1 calc R A 1
C8 C 0.5182(7) 0.0286(4) 0.2119(4) 0.0339(16) Uani 1 1 d . A 1
C9 C 0.6042(8) 0.0728(4) 0.2695(4) 0.0433(18) Uani 1 1 d . A 1
H9 H 0.5666 0.1009 0.3078 0.052 Uiso 1 1 calc R A 1
C10 C 0.7419(8) 0.0753(4) 0.2704(5) 0.046(2) Uani 1 1 d . A 1
H10 H 0.7968 0.1048 0.3094 0.055 Uiso 1 1 calc R A 1
C11 C 0.7985(8) 0.0363(5) 0.2164(5) 0.058(2) Uani 1 1 d . A 1
H11 H 0.8925 0.0391 0.2176 0.069 Uiso 1 1 calc R A 1
C12 C 0.7203(8) -0.0074(5) 0.1599(5) 0.051(2) Uani 1 1 d . A 1
H12 H 0.7604 -0.0351 0.1223 0.061 Uiso 1 1 calc R A 1
C13 C 0.5835(8) -0.0108(4) 0.1580(4) 0.0443(19) Uani 1 1 d . A 1
H13 H 0.5314 -0.0411 0.1185 0.053 Uiso 1 1 calc R A 1
C14 C 0.2891(7) -0.0041(4) 0.1444(4) 0.0377(17) Uani 1 1 d . A 1
C15 C 0.1802(8) -0.0514(4) 0.1332(4) 0.0450(19) Uani 1 1 d . A 1
H15 H 0.1604 -0.0653 0.1686 0.054 Uiso 1 1 calc R A 1
C16 C 0.1001(9) -0.0788(5) 0.0718(4) 0.058(2) Uani 1 1 d . A 1
H16 H 0.027 -0.1105 0.0663 0.069 Uiso 1 1 calc R A 1
C17 C 0.1254(10) -0.0606(6) 0.0192(5) 0.071(3) Uani 1 1 d . A 1
H17 H 0.0695 -0.0786 -0.0224 0.085 Uiso 1 1 calc R A 1
C18 C 0.2335(10) -0.0155(5) 0.0280(4) 0.058(2) Uani 1 1 d . A 1
H18 H 0.2544 -0.0038 -0.0085 0.07 Uiso 1 1 calc R A 1
C19 C 0.3125(9) 0.0131(4) 0.0893(4) 0.0470(19) Uani 1 1 d . A 1
H19 H 0.3846 0.0452 0.0942 0.056 Uiso 1 1 calc R A 1
C20 C 0.0549(7) 0.3051(4) 0.3328(3) 0.0343(16) Uani 1 1 d . A 1
C21 C 0.0957(7) 0.2584(4) 0.2740(3) 0.0320(15) Uani 1 1 d . A 1
C22 C 0.0492(7) 0.1873(4) 0.2411(3) 0.0360(16) Uani 1 1 d . A 1
H22 H -0.0031 0.1668 0.2638 0.043 Uiso 1 1 calc R A 1
C23 C 0.0765(8) 0.1468(4) 0.1781(4) 0.0378(17) Uani 1 1 d . A 1
H23 H 0.0352 0.1013 0.1574 0.045 Uiso 1 1 calc R A 1
C24 C 0.1629(8) 0.1706(4) 0.1438(4) 0.0410(18) Uani 1 1 d . A 1
H24 H 0.1817 0.1423 0.1006 0.049 Uiso 1 1 calc R A 1
C25 C 0.2205(8) 0.2384(4) 0.1764(4) 0.0399(17) Uani 1 1 d . A 1
H25 H 0.2799 0.2563 0.1547 0.048 Uiso 1 1 calc R A 1
C26 C 0.1935(7) 0.2797(4) 0.2390(4) 0.0348(16) Uani 1 1 d . A 1
H26 H 0.2401 0.3239 0.2603 0.042 Uiso 1 1 calc R A 1
C27 C 0.0682(7) 0.3809(4) 0.3494(4) 0.0394(17) Uani 1 1 d . A 1
C28 C 0.0448(8) 0.4096(4) 0.3000(4) 0.0457(19) Uani 1 1 d . A 1
H28 H 0.0226 0.3795 0.2548 0.055 Uiso 1 1 calc R A 1
C29 C 0.0531(10) 0.4807(5) 0.3153(5) 0.060(2) Uani 1 1 d . A 1
H29 H 0.0369 0.4984 0.2805 0.072 Uiso 1 1 calc R A 1
C30 C 0.0847(10) 0.5260(5) 0.3805(6) 0.064(3) Uani 1 1 d . A 1
H30 H 0.0916 0.5746 0.3908 0.077 Uiso 1 1 calc R A 1
C31 C 0.1062(9) 0.4993(4) 0.4307(5) 0.057(2) Uani 1 1 d . A 1
H31 H 0.1261 0.5299 0.4759 0.069 Uiso 1 1 calc R A 1
C32 C 0.0987(8) 0.4283(4) 0.4154(4) 0.048(2) Uani 1 1 d . A 1
H32 H 0.1147 0.4111 0.4505 0.057 Uiso 1 1 calc R A 1
C33 C -0.0146(8) 0.2807(4) 0.3776(4) 0.0365(16) Uani 1 1 d . A 1
C34 C 0.0216(8) 0.2236(4) 0.3936(4) 0.0402(17) Uani 1 1 d . A 1
H34 H 0.0934 0.1984 0.3743 0.048 Uiso 1 1 calc R A 1
C35 C -0.0435(9) 0.2022(4) 0.4369(4) 0.0460(19) Uani 1 1 d . A 1
H35 H -0.0163 0.1628 0.4464 0.055 Uiso 1 1 calc R A 1
C36 C -0.1471(9) 0.2381(5) 0.4658(4) 0.052(2) Uani 1 1 d . A 1
H36 H -0.192 0.2236 0.4952 0.062 Uiso 1 1 calc R A 1
C37 C -0.1851(9) 0.2950(5) 0.4518(4) 0.052(2) Uani 1 1 d . A 1
H37 H -0.2564 0.3201 0.4719 0.063 Uiso 1 1 calc R A 1
C38 C -0.1210(8) 0.3162(4) 0.4089(4) 0.0473(19) Uani 1 1 d . A 1
H38 H -0.1491 0.3559 0.4001 0.057 Uiso 1 1 calc R A 1
C39 C 0.3905(12) 0.2980(4) 0.3943(4) 0.065(3) Uani 1 1 d . A 1
H39A H 0.4708 0.3185 0.3844 0.077 Uiso 1 1 calc R A 1
H39B H 0.3109 0.3153 0.3758 0.077 Uiso 1 1 calc R A 1
C40 C 0.3932(17) 0.3165(5) 0.4634(5) 0.096(5) Uani 1 1 d . A 1
H40A H 0.306 0.333 0.4769 0.115 Uiso 1 1 calc R A 1
H40B H 0.4624 0.3544 0.4873 0.115 Uiso 1 1 calc R A 1
C41 C 0.4230(14) 0.2548(5) 0.4806(5) 0.080(4) Uani 1 1 d . A 1
H41A H 0.5109 0.2621 0.5081 0.096 Uiso 1 1 calc R A 1
H41B H 0.3543 0.2455 0.5059 0.096 Uiso 1 1 calc R A 1
C42 C 0.4232(12) 0.1976(5) 0.4178(5) 0.069(3) Uani 1 1 d . A 1
H42A H 0.5129 0.1794 0.4145 0.083 Uiso 1 1 calc R A 1
H42B H 0.3588 0.1597 0.4147 0.083 Uiso 1 1 calc R A 1
C43 C 0.5660(10) 0.1754(6) 0.1592(5) 0.073(3) Uani 1 1 d . A 1
H43A H 0.5015 0.1826 0.1247 0.087 Uiso 1 1 calc R A 1
H43B H 0.579 0.1252 0.1457 0.087 Uiso 1 1 calc R A 1
C44 C 0.6929(12) 0.2141(10) 0.1665(7) 0.119(6) Uani 1 1 d . A 1
H44A H 0.761 0.1818 0.1472 0.143 Uiso 1 1 calc R A 1
H44B H 0.6823 0.2468 0.1428 0.143 Uiso 1 1 calc R A 1
C45 C 0.7321(11) 0.2501(7) 0.2341(8) 0.106(5) Uani 1 1 d . A 1
H45A H 0.7638 0.2982 0.2416 0.127 Uiso 1 1 calc R A 1
H45B H 0.8061 0.2274 0.2503 0.127 Uiso 1 1 calc R A 1
C46 C 0.6176(10) 0.2510(5) 0.2707(6) 0.069(3) Uani 1 1 d . A 1
H46A H 0.6435 0.2375 0.3096 0.082 Uiso 1 1 calc R A 1
H46B H 0.5833 0.2979 0.2868 0.082 Uiso 1 1 calc R A 1
Yb1B Yb 0.88156(3) 0.768876(16) 0.255170(16) 0.03664(10) Uani 1 1 d . . .
O1B O 0.8402(6) 0.6473(3) 0.1957(3) 0.0458(13) Uani 1 1 d . B 1
O2B O 0.6641(5) 0.7966(3) 0.2227(3) 0.0434(12) Uani 1 1 d . B 1
C1B C 0.8809(7) 0.8044(3) 0.3830(3) 0.0324(15) Uani 1 1 d . B 1
C2B C 0.8183(7) 0.8708(3) 0.4012(3) 0.0319(15) Uani 1 1 d . B 1
C3B C 0.8693(8) 0.9286(4) 0.3885(4) 0.0381(17) Uani 1 1 d . B 1
H3B H 0.9509 0.9251 0.3701 0.046 Uiso 1 1 calc R B 1
C4B C 0.8062(8) 0.9889(4) 0.4015(4) 0.0432(18) Uani 1 1 d . B 1
H4B H 0.846 1.0264 0.3933 0.052 Uiso 1 1 calc R B 1
C5B C 0.6847(8) 0.9961(4) 0.4266(4) 0.0442(19) Uani 1 1 d . B 1
H5B H 0.6382 1.037 0.4334 0.053 Uiso 1 1 calc R B 1
C6B C 0.6341(8) 0.9421(4) 0.4412(4) 0.0421(18) Uani 1 1 d . B 1
H6B H 0.5529 0.9466 0.46 0.05 Uiso 1 1 calc R B 1
C7B C 0.6984(7) 0.8812(4) 0.4292(3) 0.0345(16) Uani 1 1 d . B 1
H7B H 0.6602 0.8453 0.4404 0.041 Uiso 1 1 calc R B 1
C8B C 0.7982(7) 0.7415(3) 0.3746(4) 0.0344(16) Uani 1 1 d . B 1
C9B C 0.6696(7) 0.7274(4) 0.3376(4) 0.0377(17) Uani 1 1 d . B 1
H9B H 0.6359 0.7594 0.3186 0.045 Uiso 1 1 calc R B 1
C10B C 0.5913(8) 0.6682(4) 0.3283(4) 0.048(2) Uani 1 1 d . B 1
H10B H 0.5052 0.6608 0.3035 0.058 Uiso 1 1 calc R B 1
C11B C 0.6368(9) 0.6201(4) 0.3547(5) 0.053(2) Uani 1 1 d . B 1
H11B H 0.5838 0.5792 0.3477 0.064 Uiso 1 1 calc R B 1
C12B C 0.7619(9) 0.6329(4) 0.3916(4) 0.049(2) Uani 1 1 d . B 1
H12B H 0.7942 0.6003 0.4103 0.059 Uiso 1 1 calc R B 1
C13B C 0.8407(8) 0.6915(4) 0.4020(4) 0.0393(17) Uani 1 1 d . B 1
H13B H 0.9254 0.6987 0.428 0.047 Uiso 1 1 calc R B 1
C14B C 1.0264(7) 0.8009(4) 0.3874(3) 0.0339(15) Uani 1 1 d . B 1
C15B C 1.1168(7) 0.8586(4) 0.4227(4) 0.0389(17) Uani 1 1 d . B 1
H15B H 1.0837 0.9014 0.4481 0.047 Uiso 1 1 calc R B 1
C16B C 1.2511(8) 0.8543(4) 0.4212(4) 0.0441(18) Uani 1 1 d . B 1
H16B H 1.3082 0.8948 0.4446 0.053 Uiso 1 1 calc R B 1
C17B C 1.3067(8) 0.7934(5) 0.3868(4) 0.047(2) Uani 1 1 d . B 1
H17B H 1.4002 0.7915 0.3863 0.057 Uiso 1 1 calc R B 1
C18B C 1.2220(8) 0.7351(4) 0.3533(4) 0.0423(18) Uani 1 1 d . B 1
H18B H 1.2576 0.6922 0.3303 0.051 Uiso 1 1 calc R B 1
C19B C 1.0857(7) 0.7389(4) 0.3529(4) 0.0378(17) Uani 1 1 d . B 1
H19B H 1.0296 0.6982 0.3286 0.045 Uiso 1 1 calc R B 1
C20B C 1.0999(8) 0.6824(4) 0.0967(4) 0.0414(18) Uani 1 1 d . B 1
C21B C 1.0592(8) 0.7447(4) 0.1428(4) 0.0387(17) Uani 1 1 d . B 1
C22B C 1.1267(8) 0.7818(4) 0.2088(4) 0.0400(17) Uani 1 1 d . B 1
H22B H 1.1962 0.7605 0.226 0.048 Uiso 1 1 calc R B 1
C23B C 1.0947(8) 0.8481(4) 0.2488(4) 0.0427(18) Uani 1 1 d . B 1
H23B H 1.1484 0.8729 0.2899 0.051 Uiso 1 1 calc R B 1
C24B C 0.9833(9) 0.8779(4) 0.2280(4) 0.0454(19) Uani 1 1 d . B 1
H24B H 0.9595 0.9224 0.2553 0.055 Uiso 1 1 calc R B 1
C25B C 0.9087(9) 0.8414(4) 0.1671(4) 0.0439(19) Uani 1 1 d . B 1
H25B H 0.8326 0.861 0.1529 0.053 Uiso 1 1 calc R B 1
C26B C 0.9429(8) 0.7771(4) 0.1268(4) 0.0418(18) Uani 1 1 d . B 1
H26B H 0.8867 0.753 0.0863 0.05 Uiso 1 1 calc R B 1
C27B C 1.0490(8) 0.6619(4) 0.0251(4) 0.0443(19) Uani 1 1 d . B 1
C28B C 1.0515(9) 0.7074(5) -0.0090(4) 0.052(2) Uani 1 1 d . B 1
H28B H 1.0878 0.7536 0.0146 0.063 Uiso 1 1 calc R B 1
C29B C 1.0033(11) 0.6878(6) -0.0754(5) 0.069(3) Uani 1 1 d . B 1
H29B H 1.0071 0.7202 -0.0971 0.083 Uiso 1 1 calc R B 1
C30B C 0.9496(11) 0.6216(7) -0.1106(5) 0.073(3) Uani 1 1 d . B 1
H30B H 0.914 0.6086 -0.1563 0.088 Uiso 1 1 calc R B 1
C31B C 0.9472(11) 0.5744(6) -0.0802(5) 0.074(3) Uani 1 1 d . B 1
H31B H 0.9126 0.5282 -0.105 0.089 Uiso 1 1 calc R B 1
C32B C 0.9955(10) 0.5939(5) -0.0131(4) 0.059(2) Uani 1 1 d . B 1
H32B H 0.9925 0.5607 0.0077 0.071 Uiso 1 1 calc R B 1
C33B C 1.1915(8) 0.6368(4) 0.1159(4) 0.0420(18) Uani 1 1 d . B 1
C34B C 1.1990(8) 0.6281(4) 0.1777(4) 0.0442(19) Uani 1 1 d . B 1
H34B H 1.1423 0.6531 0.2091 0.053 Uiso 1 1 calc R B 1
C35B C 1.2846(9) 0.5853(4) 0.1943(4) 0.054(2) Uani 1 1 d . B 1
H35B H 1.2867 0.5812 0.2367 0.065 Uiso 1 1 calc R B 1
C36B C 1.3686(10) 0.5475(5) 0.1501(5) 0.064(3) Uani 1 1 d . B 1
H36B H 1.4297 0.5183 0.1618 0.077 Uiso 1 1 calc R B 1
C37B C 1.3604(11) 0.5539(5) 0.0889(5) 0.069(3) Uani 1 1 d . B 1
H37B H 1.415 0.5273 0.0573 0.083 Uiso 1 1 calc R B 1
C38B C 1.2754(10) 0.5977(5) 0.0716(5) 0.059(2) Uani 1 1 d . B 1
H38B H 1.2742 0.6014 0.0291 0.07 Uiso 1 1 calc R B 1
C39B C 0.8136(13) 0.6141(5) 0.1241(5) 0.076(3) Uani 1 1 d . B 1
H39C H 0.7515 0.6409 0.1057 0.091 Uiso 1 1 calc R B 1
H39D H 0.8973 0.6118 0.104 0.091 Uiso 1 1 calc R B 1
C40B C 0.7571(17) 0.5472(6) 0.1086(6) 0.109(5) Uani 1 1 d . B 1
H40C H 0.803 0.5132 0.0741 0.131 Uiso 1 1 calc R B 1
H40D H 0.6618 0.5444 0.091 0.131 Uiso 1 1 calc R B 1
C41B C 0.7717(15) 0.5314(5) 0.1705(5) 0.088(4) Uani 1 1 d . B 1
H41C H 0.8193 0.4886 0.164 0.106 Uiso 1 1 calc R B 1
H41D H 0.6834 0.5253 0.1839 0.106 Uiso 1 1 calc R B 1
C42B C 0.8501(10) 0.5924(4) 0.2218(5) 0.054(2) Uani 1 1 d . B 1
H42C H 0.8129 0.6058 0.2647 0.065 Uiso 1 1 calc R B 1
H42D H 0.9441 0.5817 0.229 0.065 Uiso 1 1 calc R B 1
C43B C 0.6060(8) 0.8638(4) 0.2476(4) 0.0438(18) Uani 1 1 d . B 1
H43C H 0.6505 0.8979 0.2332 0.053 Uiso 1 1 calc R B 1
H43D H 0.6134 0.8821 0.297 0.053 Uiso 1 1 calc R B 1
C44B C 0.4618(11) 0.8484(6) 0.2168(7) 0.094(4) Uani 1 1 d . B 1
H44C H 0.4042 0.8486 0.2509 0.113 Uiso 1 1 calc R B 1
H44D H 0.433 0.8838 0.1983 0.113 Uiso 1 1 calc R B 1
C45B C 0.4531(12) 0.7834(9) 0.1664(7) 0.147(8) Uani 1 1 d . B 1
H45C H 0.4345 0.7885 0.1226 0.176 Uiso 1 1 calc R B 1
H45D H 0.3781 0.755 0.1711 0.176 Uiso 1 1 calc R B 1
C46B C 0.5743(11) 0.7485(5) 0.1684(5) 0.069(3) Uani 1 1 d . B 1
H46C H 0.6119 0.7367 0.1257 0.083 Uiso 1 1 calc R B 1
H46D H 0.5574 0.7052 0.1766 0.083 Uiso 1 1 calc R B 1
C1S C 0.5275(13) 0.4307(10) 0.2848(7) 0.062(5) Uiso 0.5 1 d PD C 1
C2S C 0.4358(12) 0.4484(6) 0.3286(6) 0.083(3) Uiso 1 1 d D C 1
C3S C 0.4793(17) 0.4718(10) 0.3970(8) 0.065(5) Uiso 0.5 1 d PD C 1
C4S C 0.6111(14) 0.4753(8) 0.4226(8) 0.116(5) Uiso 1 1 d D C 1
C5S C 0.7030(19) 0.4611(10) 0.3770(7) 0.067(5) Uiso 0.5 1 d PD C 1
C6S C 0.6647(11) 0.4374(6) 0.3114(6) 0.079(3) Uiso 1 1 d D C 1
C7S C 0.497(2) 0.4058(10) 0.2160(9) 0.145(7) Uiso 1 1 d D C 1
C8S C 0.572(3) 0.4503(13) 0.3558(13) 0.085(7) Uiso 0.5 1 d P C 1
C9S C 0.664(3) 0.4163(14) 0.2458(9) 0.095(8) Uiso 0.5 1 d PD C 1
C10S C 0.426(3) 0.4248(13) 0.2477(13) 0.086(7) Uiso 0.5 1 d P C 1
C11S C 0.5444(16) 0.7013(8) -0.0226(7) 0.105(4) Uiso 1 1 d . D 1
C12S C 0.4378(14) 0.7421(7) -0.0123(6) 0.092(4) Uiso 1 1 d . D 1
H12S H 0.3543 0.7191 -0.0147 0.111 Uiso 1 1 calc R D 1
C13S C 0.437(2) 0.8093(10) 0.0006(9) 0.136(6) Uiso 1 1 d . D 1
H13S H 0.3594 0.835 0.0068 0.163 Uiso 1 1 calc R D 1
C14S C 0.5799(19) 0.8406(10) 0.0044(9) 0.134(6) Uiso 1 1 d . D 1
H14S H 0.5995 0.8885 0.0142 0.161 Uiso 1 1 calc R D 1
C15S C 0.669(2) 0.7958(10) -0.0069(8) 0.130(6) Uiso 1 1 d . D 1
H15S H 0.7553 0.816 -0.0048 0.156 Uiso 1 1 calc R D 1
C16S C 0.6691(14) 0.7336(7) -0.0197(6) 0.090(4) Uiso 1 1 d . D 1
H16S H 0.7474 0.7088 -0.027 0.108 Uiso 1 1 calc R D 1
C17S C 0.5373(19) 0.6330(9) -0.0346(9) 0.139(6) Uiso 1 1 d . D 1
H17A H 0.6259 0.6152 -0.0405 0.209 Uiso 0.5 1 calc PR D 1
H17C H 0.4757 0.609 -0.0753 0.209 Uiso 0.5 1 calc PR D 1
H17D H 0.5052 0.625 0.0031 0.209 Uiso 0.5 1 calc PR D 1
H17E H 0.4453 0.6175 -0.0346 0.209 Uiso 0.5 1 calc PR D 1
H17F H 0.5955 0.6238 0.0002 0.209 Uiso 0.5 1 calc PR D 1
H17G H 0.566 0.6078 -0.0783 0.209 Uiso 0.5 1 calc PR D 1
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.385 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 Yb O2 90.3(2) . . ?
O1 Yb C1 115.7(2) . . ?
O2 Yb C1 98.7(2) . . ?
O1 Yb C23 127.4(2) . . ?
O2 Yb C23 123.0(2) . . ?
C1 Yb C23 99.5(2) . . ?
O1 Yb C24 138.2(2) . . ?
O2 Yb C24 93.5(2) . . ?
C1 Yb C24 104.9(2) . . ?
C23 Yb C24 29.5(2) . . ?
O1 Yb C25 113.5(2) . . ?
O2 Yb C25 77.1(2) . . ?
C1 Yb C25 130.7(2) . . ?
C23 Yb C25 50.7(2) . . ?
C24 Yb C25 29.1(2) . . ?
O1 Yb C22 98.9(2) . . ?
O2 Yb C22 134.5(2) . . ?
C1 Yb C22 116.3(2) . . ?
C23 Yb C22 28.6(2) . . ?
C24 Yb C22 51.5(2) . . ?
C25 Yb C22 58.3(2) . . ?
O1 Yb C2 92.95(19) . . ?
O2 Yb C2 121.1(2) . . ?
C1 Yb C2 30.6(2) . . ?
C23 Yb C2 100.3(2) . . ?
C24 Yb C2 119.7(2) . . ?
C25 Yb C2 148.7(2) . . ?
C22 Yb C2 103.0(2) . . ?
O1 Yb C26 88.21(19) . . ?
O2 Yb C26 87.18(19) . . ?
C1 Yb C26 155.2(2) . . ?
C23 Yb C26 58.1(2) . . ?
C24 Yb C26 50.5(2) . . ?
C25 Yb C26 27.5(2) . . ?
C22 Yb C26 49.1(2) . . ?
C2 Yb C26 151.7(2) . . ?
O1 Yb C3 92.0(2) . . ?
O2 Yb C3 149.0(2) . . ?
C1 Yb C3 53.0(2) . . ?
C23 Yb C3 78.8(2) . . ?
C24 Yb C3 105.1(2) . . ?
C25 Yb C3 129.3(2) . . ?
C22 Yb C3 75.6(2) . . ?
C2 Yb C3 27.9(2) . . ?
C26 Yb C3 123.8(2) . . ?
O1 Yb C21 81.03(19) . . ?
O2 Yb C21 114.08(19) . . ?
C1 Yb C21 143.6(2) . . ?
C23 Yb C21 49.7(2) . . ?
C24 Yb C21 59.5(2) . . ?
C25 Yb C21 49.59(19) . . ?
C22 Yb C21 27.42(19) . . ?
C2 Yb C21 124.54(19) . . ?
C26 Yb C21 27.98(18) . . ?
C3 Yb C21 96.81(19) . . ?
C42 O1 C39 107.6(6) . . ?
C42 O1 Yb 128.2(5) . . ?
C39 O1 Yb 124.2(5) . . ?
C43 O2 C46 108.6(7) . . ?
C43 O2 Yb 125.3(5) . . ?
C46 O2 Yb 125.5(6) . . ?
C2 C1 C8 118.2(6) . . ?
C2 C1 C14 119.1(6) . . ?
C8 C1 C14 118.6(6) . . ?
C2 C1 Yb 84.0(4) . . ?
C8 C1 Yb 102.7(4) . . ?
C14 C1 Yb 103.2(4) . . ?
C3 C2 C7 113.1(7) . . ?
C3 C2 C1 121.6(6) . . ?
C7 C2 C1 125.3(7) . . ?
C3 C2 Yb 80.3(4) . . ?
C7 C2 Yb 128.3(5) . . ?
C1 C2 Yb 65.4(4) . . ?
C4 C3 C2 123.9(7) . . ?
C4 C3 Yb 130.3(5) . . ?
C2 C3 Yb 71.7(4) . . ?
C3 C4 C5 120.7(7) . . ?
C4 C5 C6 117.4(7) . . ?
C7 C6 C5 121.2(7) . . ?
C6 C7 C2 123.7(7) . . ?
C13 C8 C9 114.9(7) . . ?
C13 C8 C1 123.3(7) . . ?
C9 C8 C1 121.8(7) . . ?
C13 C8 Yb 138.9(5) . . ?
C9 C8 Yb 84.5(4) . . ?
C1 C8 Yb 51.2(3) . . ?
C10 C9 C8 121.3(8) . . ?
C11 C10 C9 120.8(8) . . ?
C10 C11 C12 120.3(8) . . ?
C11 C12 C13 119.9(8) . . ?
C12 C13 C8 122.9(8) . . ?
C15 C14 C19 115.4(7) . . ?
C15 C14 C1 122.2(7) . . ?
C19 C14 C1 122.5(7) . . ?
C15 C14 Yb 126.5(5) . . ?
C19 C14 Yb 94.1(5) . . ?
C1 C14 Yb 50.9(3) . . ?
C16 C15 C14 122.1(8) . . ?
C17 C16 C15 121.0(9) . . ?
C16 C17 C18 118.4(8) . . ?
C17 C18 C19 121.1(9) . . ?
C18 C19 C14 122.0(8) . . ?
C21 C20 C33 121.4(6) . . ?
C21 C20 C27 121.3(6) . . ?
C33 C20 C27 117.0(6) . . ?
C20 C21 C22 126.1(6) . . ?
C20 C21 C26 121.5(6) . . ?
C22 C21 C26 112.4(6) . . ?
C20 C21 Yb 132.0(5) . . ?
C22 C21 Yb 66.6(4) . . ?
C26 C21 Yb 70.2(4) . . ?
C23 C22 C21 123.4(7) . . ?
C23 C22 Yb 71.5(4) . . ?
C21 C22 Yb 86.0(4) . . ?
C22 C23 C24 122.1(7) . . ?
C22 C23 Yb 79.9(4) . . ?
C24 C23 Yb 75.7(4) . . ?
C23 C24 C25 116.6(7) . . ?
C23 C24 Yb 74.8(4) . . ?
C25 C24 Yb 78.5(4) . . ?
C26 C25 C24 122.0(7) . . ?
C26 C25 Yb 80.7(4) . . ?
C24 C25 Yb 72.3(4) . . ?
C25 C26 C21 122.7(7) . . ?
C25 C26 Yb 71.8(4) . . ?
C21 C26 Yb 81.8(4) . . ?
C28 C27 C32 116.2(7) . . ?
C28 C27 C20 121.5(7) . . ?
C32 C27 C20 122.3(7) . . ?
C29 C28 C27 121.9(8) . . ?
C30 C29 C28 120.7(9) . . ?
C29 C30 C31 118.9(8) . . ?
C30 C31 C32 120.4(9) . . ?
C31 C32 C27 121.9(8) . . ?
C34 C33 C38 115.5(7) . . ?
C34 C33 C20 123.3(7) . . ?
C38 C33 C20 121.1(7) . . ?
C33 C34 C35 122.5(7) . . ?
C36 C35 C34 119.9(8) . . ?
C37 C36 C35 119.4(8) . . ?
C36 C37 C38 120.7(8) . . ?
C37 C38 C33 121.9(8) . . ?
C40 C39 O1 107.6(8) . . ?
C39 C40 C41 108.7(8) . . ?
C42 C41 C40 106.0(8) . . ?
O1 C42 C41 108.0(7) . . ?
O2 C43 C44 106.8(10) . . ?
C45 C44 C43 108.2(11) . . ?
C44 C45 C46 108.9(10) . . ?
O2 C46 C45 105.5(9) . . ?
O2B Yb1B O1B 94.50(18) . . ?
O2B Yb1B C1B 101.0(2) . . ?
O1B Yb1B C1B 113.0(2) . . ?
O2B Yb1B C23B 118.3(2) . . ?
O1B Yb1B C23B 125.7(2) . . ?
C1B Yb1B C23B 102.2(2) . . ?
O2B Yb1B C24B 88.6(2) . . ?
O1B Yb1B C24B 135.5(2) . . ?
C1B Yb1B C24B 109.8(2) . . ?
C23B Yb1B C24B 29.7(2) . . ?
O2B Yb1B C22B 130.8(2) . . ?
O1B Yb1B C22B 96.7(2) . . ?
C1B Yb1B C22B 117.7(2) . . ?
C23B Yb1B C22B 29.1(2) . . ?
C24B Yb1B C22B 51.7(2) . . ?
O2B Yb1B C25B 73.0(2) . . ?
O1B Yb1B C25B 111.7(2) . . ?
C1B Yb1B C25B 135.2(2) . . ?
C23B Yb1B C25B 50.8(2) . . ?
C24B Yb1B C25B 28.5(2) . . ?
C22B Yb1B C25B 58.4(2) . . ?
O2B Yb1B C14B 130.08(19) . . ?
O1B Yb1B C14B 112.40(19) . . ?
C1B Yb1B C14B 30.4(2) . . ?
C23B Yb1B C14B 79.5(2) . . ?
C24B Yb1B C14B 98.5(2) . . ?
C22B Yb1B C14B 88.4(2) . . ?
C25B Yb1B C14B 126.9(2) . . ?
O2B Yb1B C26B 84.6(2) . . ?
O1B Yb1B C26B 86.5(2) . . ?
C1B Yb1B C26B 158.8(2) . . ?
C23B Yb1B C26B 57.9(2) . . ?
C24B Yb1B C26B 49.5(2) . . ?
C22B Yb1B C26B 48.7(2) . . ?
C25B Yb1B C26B 27.3(2) . . ?
C14B Yb1B C26B 135.8(2) . . ?
O2B Yb1B C19B 151.95(19) . . ?
O1B Yb1B C19B 89.16(19) . . ?
C1B Yb1B C19B 52.5(2) . . ?
C23B Yb1B C19B 80.7(2) . . ?
C24B Yb1B C19B 108.0(2) . . ?
C22B Yb1B C19B 76.0(2) . . ?
C25B Yb1B C19B 130.9(2) . . ?
C14B Yb1B C19B 27.56(19) . . ?
C26B Yb1B C19B 123.4(2) . . ?
O2B Yb1B C8B 93.22(19) . . ?
O1B Yb1B C8B 86.04(18) . . ?
C1B Yb1B C8B 29.1(2) . . ?
C23B Yb1B C8B 129.3(2) . . ?
C24B Yb1B C8B 138.2(2) . . ?
C22B Yb1B C8B 135.2(2) . . ?
C25B Yb1B C8B 157.9(2) . . ?
C14B Yb1B C8B 50.46(19) . . ?
C26B Yb1B C8B 172.1(2) . . ?
C19B Yb1B C8B 59.24(19) . . ?
C39B O1B C42B 106.3(6) . . ?
C39B O1B Yb1B 125.3(5) . . ?
C42B O1B Yb1B 128.1(5) . . ?
C46B O2B C43B 109.8(6) . . ?
C46B O2B Yb1B 122.6(5) . . ?
C43B O2B Yb1B 127.3(4) . . ?
C2B C1B C14B 121.6(6) . . ?
C2B C1B C8B 118.3(6) . . ?
C14B C1B C8B 118.7(6) . . ?
C2B C1B Yb1B 102.6(4) . . ?
C14B C1B Yb1B 86.5(4) . . ?
C8B C1B Yb1B 92.5(4) . . ?
C7B C2B C3B 114.4(6) . . ?
C7B C2B C1B 122.4(6) . . ?
C3B C2B C1B 123.1(6) . . ?
C7B C2B Yb1B 130.7(5) . . ?
C3B C2B Yb1B 89.5(4) . . ?
C1B C2B Yb1B 51.3(3) . . ?
C4B C3B C2B 123.0(7) . . ?
C3B C4B C5B 120.9(7) . . ?
C6B C5B C4B 117.7(7) . . ?
C5B C6B C7B 121.8(7) . . ?
C6B C7B C2B 122.1(7) . . ?
C9B C8B C13B 115.5(7) . . ?
C9B C8B C1B 121.2(6) . . ?
C13B C8B C1B 123.3(7) . . ?
C9B C8B Yb1B 84.6(4) . . ?
C13B C8B Yb1B 129.9(5) . . ?
C1B C8B Yb1B 58.5(4) . . ?
C10B C9B C8B 122.1(7) . . ?
C10B C9B Yb1B 135.2(5) . . ?
C8B C9B Yb1B 69.6(4) . . ?
C11B C10B C9B 120.8(8) . . ?
C10B C11B C12B 118.3(7) . . ?
C13B C12B C11B 121.8(8) . . ?
C12B C13B C8B 121.5(7) . . ?
C15B C14B C19B 115.0(6) . . ?
C15B C14B C1B 123.5(6) . . ?
C19B C14B C1B 121.4(6) . . ?
C15B C14B Yb1B 126.5(5) . . ?
C19B C14B Yb1B 81.0(4) . . ?
C1B C14B Yb1B 63.2(4) . . ?
C16B C15B C14B 121.6(7) . . ?
C15B C16B C17B 122.4(8) . . ?
C18B C17B C16B 117.9(7) . . ?
C17B C18B C19B 120.5(7) . . ?
C18B C19B C14B 122.6(7) . . ?
C18B C19B Yb1B 129.6(5) . . ?
C14B C19B Yb1B 71.4(4) . . ?
C21B C20B C33B 123.7(7) . . ?
C21B C20B C27B 118.8(7) . . ?
C33B C20B C27B 117.5(6) . . ?
C20B C21B C22B 125.0(7) . . ?
C20B C21B C26B 121.8(7) . . ?
C22B C21B C26B 113.1(7) . . ?
C20B C21B Yb1B 130.8(5) . . ?
C22B C21B Yb1B 65.9(4) . . ?
C26B C21B Yb1B 72.1(4) . . ?
C23B C22B C21B 122.9(7) . . ?
C23B C22B Yb1B 71.9(4) . . ?
C21B C22B Yb1B 86.5(5) . . ?
C22B C23B C24B 119.9(8) . . ?
C22B C23B Yb1B 79.0(4) . . ?
C24B C23B Yb1B 75.5(5) . . ?
C25B C24B C23B 118.8(7) . . ?
C25B C24B Yb1B 80.2(4) . . ?
C23B C24B Yb1B 74.8(4) . . ?
C26B C25B C24B 121.1(8) . . ?
C26B C25B Yb1B 81.4(4) . . ?
C24B C25B Yb1B 71.3(4) . . ?
C25B C26B C21B 123.4(8) . . ?
C25B C26B Yb1B 71.4(4) . . ?
C21B C26B Yb1B 80.6(4) . . ?
C28B C27B C32B 116.0(8) . . ?
C28B C27B C20B 122.8(8) . . ?
C32B C27B C20B 121.2(7) . . ?
C29B C28B C27B 122.2(9) . . ?
C30B C29B C28B 120.2(10) . . ?
C31B C30B C29B 120.1(9) . . ?
C30B C31B C32B 119.9(11) . . ?
C31B C32B C27B 121.5(10) . . ?
C38B C33B C34B 116.0(7) . . ?
C38B C33B C20B 120.4(7) . . ?
C34B C33B C20B 123.6(7) . . ?
C35B C34B C33B 122.5(8) . . ?
C34B C35B C36B 120.9(9) . . ?
C37B C36B C35B 117.6(8) . . ?
C36B C37B C38B 122.2(9) . . ?
C37B C38B C33B 120.9(9) . . ?
C40B C39B O1B 108.7(9) . . ?
C39B C40B C41B 108.1(9) . . ?
C40B C41B C42B 105.1(8) . . ?
O1B C42B C41B 105.8(8) . . ?
O2B C43B C44B 104.0(7) . . ?
C45B C44B C43B 106.9(10) . . ?
C44B C45B C46B 111.6(10) . . ?
C45B C46B O2B 105.6(8) . . ?
C10S C1S C2S 78.6(16) . . ?
C10S C1S C7S 46.5(14) . . ?
C2S C1S C7S 124.8(15) . . ?
C10S C1S C6S 162.7(19) . . ?
C2S C1S C6S 117.9(13) . . ?
C7S C1S C6S 117.3(14) . . ?
C10S C1S C8S 139(2) . . ?
C2S C1S C8S 60.8(12) . . ?
C7S C1S C8S 172.7(19) . . ?
C6S C1S C8S 57.3(12) . . ?
C10S C1S C9S 113.5(17) . . ?
C2S C1S C9S 167.5(14) . . ?
C7S C1S C9S 67.6(13) . . ?
C6S C1S C9S 49.8(8) . . ?
C8S C1S C9S 107.0(15) . . ?
C1S C2S C3S 119.1(13) . . ?
C1S C2S C8S 62.8(13) . . ?
C3S C2S C8S 56.4(13) . . ?
C1S C2S C10S 46.3(12) . . ?
C3S C2S C10S 164.8(15) . . ?
C8S C2S C10S 109.1(15) . . ?
C8S C3S C4S 60.0(14) . . ?
C8S C3S C2S 63.0(14) . . ?
C4S C3S C2S 123.0(16) . . ?
C8S C4S C3S 58.5(14) . . ?
C8S C4S C5S 58.6(14) . . ?
C3S C4S C5S 116.6(16) . . ?
C6S C5S C8S 62.2(14) . . ?
C6S C5S C4S 121.6(16) . . ?
C8S C5S C4S 59.4(14) . . ?
C9S C6S C5S 163.3(18) . . ?
C9S C6S C8S 137.3(19) . . ?
C5S C6S C8S 59.4(14) . . ?
C9S C6S C1S 75.0(15) . . ?
C5S C6S C1S 121.5(13) . . ?
C8S C6S C1S 62.4(13) . . ?
C10S C7S C1S 57.5(18) . . ?
C10S C7S C9S 121(2) . . ?
C1S C7S C9S 64.4(11) . . ?
C3S C8S C5S 123(2) . . ?
C3S C8S C4S 61.5(12) . . ?
C5S C8S C4S 62.0(13) . . ?
C3S C8S C6S 171(2) . . ?
C5S C8S C6S 58.4(12) . . ?
C4S C8S C6S 120(2) . . ?
C3S C8S C2S 60.5(12) . . ?
C5S C8S C2S 170(2) . . ?
C4S C8S C2S 122.0(19) . . ?
C6S C8S C2S 116.6(19) . . ?
C3S C8S C1S 116.8(19) . . ?
C5S C8S C1S 118.5(19) . . ?
C4S C8S C1S 174(2) . . ?
C6S C8S C1S 60.3(12) . . ?
C2S C8S C1S 56.4(11) . . ?
C6S C9S C1S 55.2(10) . . ?
C6S C9S C7S 103.1(17) . . ?
C1S C9S C7S 47.9(9) . . ?
C7S C10S C1S 75.9(19) . . ?
C7S C10S C2S 131(2) . . ?
C1S C10S C2S 55.1(12) . . ?
C17S C11S C12S 124.4(16) . . ?
C17S C11S C16S 118.2(16) . . ?
C12S C11S C16S 117.4(14) . . ?
C13S C12S C11S 128.2(16) . . ?
C12S C13S C14S 110.5(17) . . ?
C15S C14S C13S 114.1(19) . . ?
C16S C15S C14S 135(2) . . ?
C15S C16S C11S 114.8(16) . . ?
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 O1 2.369(5) . ?
Yb O2 2.374(6) . ?
Yb C1 2.619(7) . ?
Yb C23 2.742(7) . ?
Yb C24 2.752(7) . ?
Yb C25 2.831(7) . ?
Yb C22 2.845(7) . ?
Yb C2 2.864(7) . ?
Yb C26 2.941(7) . ?
Yb C3 2.973(7) . ?
Yb C21 3.093(7) . ?
Yb1B O2B 2.381(5) . ?
Yb1B O1B 2.382(5) . ?
Yb1B C1B 2.596(7) . ?
Yb1B C23B 2.735(8) . ?
Yb1B C24B 2.744(7) . ?
Yb1B C22B 2.825(8) . ?
Yb1B C25B 2.855(7) . ?
Yb1B C14B 2.903(7) . ?
Yb1B C26B 2.979(7) . ?
Yb1B C19B 3.026(7) . ?
Yb1B C8B 3.043(7) . ?
O1 C42 1.443(10) . ?
O1 C39 1.452(10) . ?
O2 C43 1.439(12) . ?
O2 C46 1.451(11) . ?
C1 C2 1.466(10) . ?
C1 C8 1.475(10) . ?
C1 C14 1.478(10) . ?
C2 C3 1.413(10) . ?
C2 C7 1.416(10) . ?
C3 C4 1.371(10) . ?
C4 C5 1.385(11) . ?
C5 C6 1.396(11) . ?
C6 C7 1.358(11) . ?
C8 C13 1.405(11) . ?
C8 C9 1.431(11) . ?
C9 C10 1.393(11) . ?
C10 C11 1.354(13) . ?
C11 C12 1.378(13) . ?
C12 C13 1.381(11) . ?
C14 C15 1.402(11) . ?
C14 C19 1.404(11) . ?
C15 C16 1.392(12) . ?
C16 C17 1.371(14) . ?
C17 C18 1.376(14) . ?
C18 C19 1.388(12) . ?
C20 C21 1.404(10) . ?
C20 C33 1.479(10) . ?
C20 C27 1.479(10) . ?
C21 C22 1.428(10) . ?
C21 C26 1.466(10) . ?
C22 C23 1.382(10) . ?
C23 C24 1.399(11) . ?
C24 C25 1.406(11) . ?
C25 C26 1.378(10) . ?
C27 C28 1.400(11) . ?
C27 C32 1.405(11) . ?
C28 C29 1.387(12) . ?
C29 C30 1.381(14) . ?
C30 C31 1.384(14) . ?
C31 C32 1.387(11) . ?
C33 C34 1.392(10) . ?
C33 C38 1.413(11) . ?
C34 C35 1.393(11) . ?
C35 C36 1.374(12) . ?
C36 C37 1.372(12) . ?
C37 C38 1.379(11) . ?
C39 C40 1.400(13) . ?
C40 C41 1.484(13) . ?
C41 C42 1.444(13) . ?
C43 C44 1.464(15) . ?
C44 C45 1.386(18) . ?
C45 C46 1.475(16) . ?
O1B C39B 1.441(10) . ?
O1B C42B 1.445(10) . ?
O2B C46B 1.443(10) . ?
O2B C43B 1.461(9) . ?
C1B C2B 1.465(9) . ?
C1B C14B 1.471(10) . ?
C1B C8B 1.479(10) . ?
C2B C7B 1.404(10) . ?
C2B C3B 1.425(10) . ?
C3B C4B 1.365(10) . ?
C4B C5B 1.390(11) . ?
C5B C6B 1.375(11) . ?
C6B C7B 1.384(10) . ?
C8B C9B 1.416(10) . ?
C8B C13B 1.420(10) . ?
C9B C10B 1.386(11) . ?
C10B C11B 1.381(12) . ?
C11B C12B 1.386(13) . ?
C12B C13B 1.374(11) . ?
C14B C15B 1.413(10) . ?
C14B C19B 1.417(10) . ?
C15B C16B 1.368(11) . ?
C16B C17B 1.382(11) . ?
C17B C18B 1.381(11) . ?
C18B C19B 1.384(10) . ?
C20B C21B 1.420(10) . ?
C20B C33B 1.469(11) . ?
C20B C27B 1.479(11) . ?
C21B C22B 1.436(10) . ?
C21B C26B 1.436(11) . ?
C22B C23B 1.401(10) . ?
C23B C24B 1.404(12) . ?
C24B C25B 1.384(12) . ?
C25B C26B 1.380(11) . ?
C27B C28B 1.395(11) . ?
C27B C32B 1.411(12) . ?
C28B C29B 1.373(13) . ?
C29B C30B 1.372(16) . ?
C30B C31B 1.365(16) . ?
C31B C32B 1.387(13) . ?
C33B C38B 1.395(11) . ?
C33B C34B 1.408(11) . ?
C34B C35B 1.363(11) . ?
C35B C36B 1.385(13) . ?
C36B C37B 1.374(14) . ?
C37B C38B 1.381(13) . ?
C39B C40B 1.398(15) . ?
C40B C41B 1.484(16) . ?
C41B C42B 1.486(13) . ?
C43B C44B 1.513(12) . ?
C44B C45B 1.387(16) . ?
C45B C46B 1.441(16) . ?
C1S C10S 1.20(3) . ?
C1S C2S 1.363(12) . ?
C1S C7S 1.382(13) . ?
C1S C6S 1.428(12) . ?
C1S C8S 1.46(3) . ?
C1S C9S 1.68(3) . ?
C2S C3S 1.395(13) . ?
C2S C8S 1.43(3) . ?
C2S C10S 1.63(3) . ?
C3S C8S 1.34(3) . ?
C3S C4S 1.376(13) . ?
C4S C8S 1.36(3) . ?
C4S C5S 1.391(13) . ?
C5S C6S 1.331(13) . ?
C5S C8S 1.34(3) . ?
C6S C9S 1.327(14) . ?
C6S C8S 1.38(3) . ?
C7S C10S 1.03(3) . ?
C7S C9S 1.72(3) . ?
C11S C17S 1.34(2) . ?
C11S C12S 1.373(18) . ?
C11S C16S 1.402(19) . ?
C12S C13S 1.32(2) . ?
C13S C14S 1.56(2) . ?
C14S C15S 1.29(2) . ?
C15S C16S 1.218(19) . ?
