#------------------------------------------------------------------------------
#$Date: 2019-11-24 11:39:18 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237828 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/87/4088780.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_4088780
loop_
_publ_author_name
'Selikhov, Alexander N.'
'Mahrova, Tatyana V.'
'Cherkasov, Anton V.'
'Fukin, Georgy K.'
'Kirillov, Evgueni'
'Alvarez Lamsfus, Carlos'
'Maron, Laurent'
'Trifonov, Alexander A.'
_publ_section_title
;
 Yb(II) Triple-Decker Complex with the μ-Bridging Naphthalene Dianion
 [CpBn5Yb(DME)]2(μ-η4:η4-C10H8). Oxidative Substitution of [C10H8]2--
 by 1,4-Diphenylbuta-1,3-diene and P4 and Protonolysis of the Yb--C10H8
 Bond by PhPH2
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              2401
_journal_paper_doi               10.1021/acs.organomet.6b00428
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C106 H118 O8 Yb2'
_chemical_formula_weight         1866.08
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                94.2040(10)
_cell_angle_beta                 106.4810(10)
_cell_angle_gamma                90.4540(10)
_cell_formula_units_Z            2
_cell_length_a                   14.3236(6)
_cell_length_b                   14.5716(7)
_cell_length_c                   21.9673(10)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     4382.8(3)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38085
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.97
_exptl_absorpt_coefficient_mu    2.179
_exptl_absorpt_correction_T_max  0.5805
_exptl_absorpt_correction_T_min  0.2339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.94
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.581
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1053
_refine_ls_number_reflns         17131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0240
_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)+(0.0317P)²+2.2908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                15437
_reflns_number_total             17131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00428_si_001.cif
_cod_data_source_block           ybcpbn1m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4088780
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
Yb1A Yb 0.149491(5) 0.863070(5) 0.497160(3) 0.01601(2) Uani 1 1 d .
O1A O 0.19413(9) 0.98095(8) 0.43415(6) 0.0238(3) Uani 1 1 d .
O2A O 0.06751(8) 0.83928(8) 0.38260(6) 0.0210(3) Uani 1 1 d .
C1A C 0.23316(11) 0.69403(11) 0.51984(8) 0.0160(3) Uani 1 1 d .
C2A C 0.26797(11) 0.75002(11) 0.57752(8) 0.0166(4) Uani 1 1 d .
C3A C 0.32843(11) 0.82175(11) 0.56756(8) 0.0165(4) Uani 1 1 d .
C4A C 0.33162(11) 0.80900(11) 0.50337(8) 0.0167(4) Uani 1 1 d .
C5A C 0.27222(11) 0.73069(11) 0.47377(8) 0.0165(4) Uani 1 1 d .
C6A C 0.17689(12) 0.60324(11) 0.51182(8) 0.0198(4) Uani 1 1 d .
H6AA H 0.2093 0.5570 0.4901 0.024 Uiso 1 1 calc R
H6AB H 0.1826 0.5831 0.5548 0.024 Uiso 1 1 calc R
C7A C 0.06972(12) 0.60110(11) 0.47541(8) 0.0190(4) Uani 1 1 d .
C8A C 0.00142(12) 0.64003(12) 0.50294(8) 0.0219(4) Uani 1 1 d .
H8AA H 0.0228 0.6712 0.5442 0.026 Uiso 1 1 calc R
C9A C -0.09769(13) 0.63401(12) 0.47097(9) 0.0249(4) Uani 1 1 d .
H9AA H -0.1432 0.6606 0.4907 0.030 Uiso 1 1 calc R
C10A C -0.13007(13) 0.58931(12) 0.41050(9) 0.0241(4) Uani 1 1 d .
H10A H -0.1976 0.5853 0.3885 0.029 Uiso 1 1 calc R
C11A C -0.06260(13) 0.55056(13) 0.38251(9) 0.0265(4) Uani 1 1 d .
H11A H -0.0840 0.5197 0.3411 0.032 Uiso 1 1 calc R
C12A C 0.03619(13) 0.55663(12) 0.41475(9) 0.0245(4) Uani 1 1 d .
H12A H 0.0816 0.5299 0.3950 0.029 Uiso 1 1 calc R
C13A C 0.25121(12) 0.73114(12) 0.64007(8) 0.0204(4) Uani 1 1 d .
H13A H 0.1801 0.7279 0.6341 0.024 Uiso 1 1 calc R
H13B H 0.2782 0.7841 0.6711 0.024 Uiso 1 1 calc R
C14A C 0.29488(12) 0.64344(11) 0.66906(8) 0.0182(4) Uani 1 1 d .
C15A C 0.36387(12) 0.59367(12) 0.64803(8) 0.0200(4) Uani 1 1 d .
H15A H 0.3868 0.6150 0.6148 0.024 Uiso 1 1 calc R
C16A C 0.39972(12) 0.51280(12) 0.67520(9) 0.0237(4) Uani 1 1 d .
H16A H 0.4471 0.4798 0.6606 0.028 Uiso 1 1 calc R
C17A C 0.36683(13) 0.48043(12) 0.72321(8) 0.0235(4) Uani 1 1 d .
H17A H 0.3909 0.4250 0.7412 0.028 Uiso 1 1 calc R
C18A C 0.29818(13) 0.52965(12) 0.74500(8) 0.0229(4) Uani 1 1 d .
H18A H 0.2751 0.5079 0.7780 0.028 Uiso 1 1 calc R
C19A C 0.26346(12) 0.61076(12) 0.71823(8) 0.0202(4) Uani 1 1 d .
H19A H 0.2174 0.6446 0.7338 0.024 Uiso 1 1 calc R
C20A C 0.37368(12) 0.90241(11) 0.61465(8) 0.0209(4) Uani 1 1 d .
H20A H 0.3674 0.9582 0.5909 0.025 Uiso 1 1 calc R
H20B H 0.3344 0.9114 0.6450 0.025 Uiso 1 1 calc R
C21A C 0.47928(12) 0.89672(12) 0.65288(8) 0.0195(4) Uani 1 1 d .
C22A C 0.51527(13) 0.81888(13) 0.68419(9) 0.0261(4) Uani 1 1 d .
H22A H 0.4739 0.7659 0.6793 0.031 Uiso 1 1 calc R
C23A C 0.61046(14) 0.81782(14) 0.72230(9) 0.0306(5) Uani 1 1 d .
H23A H 0.6340 0.7642 0.7432 0.037 Uiso 1 1 calc R
C24A C 0.67190(14) 0.89488(15) 0.73014(9) 0.0320(5) Uani 1 1 d .
H24A H 0.7371 0.8944 0.7566 0.038 Uiso 1 1 calc R
C25A C 0.63745(14) 0.97157(14) 0.69926(10) 0.0324(5) Uani 1 1 d .
H25A H 0.6790 1.0244 0.7043 0.039 Uiso 1 1 calc R
C26A C 0.54219(13) 0.97223(13) 0.66075(9) 0.0246(4) Uani 1 1 d .
H26A H 0.5196 1.0256 0.6393 0.030 Uiso 1 1 calc R
C27A C 0.39665(12) 0.86239(11) 0.47398(8) 0.0201(4) Uani 1 1 d .
H27A H 0.4231 0.9185 0.5020 0.024 Uiso 1 1 calc R
H27B H 0.3575 0.8819 0.4324 0.024 Uiso 1 1 calc R
C28A C 0.48043(12) 0.80535(11) 0.46439(8) 0.0210(4) Uani 1 1 d .
C29A C 0.54783(12) 0.77157(12) 0.51626(9) 0.0240(4) Uani 1 1 d .
H29A H 0.5437 0.7876 0.5581 0.029 Uiso 1 1 calc R
C30A C 0.62103(13) 0.71465(13) 0.50751(9) 0.0280(4) Uani 1 1 d .
H30A H 0.6667 0.6923 0.5434 0.034 Uiso 1 1 calc R
C31A C 0.62791(13) 0.69027(13) 0.44667(9) 0.0284(4) Uani 1 1 d .
H31A H 0.6774 0.6507 0.4407 0.034 Uiso 1 1 calc R
C32A C 0.56185(13) 0.72429(13) 0.39491(9) 0.0277(4) Uani 1 1 d .
H32A H 0.5663 0.7085 0.3531 0.033 Uiso 1 1 calc R
C33A C 0.48885(12) 0.78166(12) 0.40392(9) 0.0230(4) Uani 1 1 d .
H33A H 0.4441 0.8050 0.3681 0.028 Uiso 1 1 calc R
C34A C 0.25149(12) 0.69302(11) 0.40520(8) 0.0186(4) Uani 1 1 d .
H34A H 0.2753 0.7393 0.3819 0.022 Uiso 1 1 calc R
H34B H 0.1799 0.6868 0.3868 0.022 Uiso 1 1 calc R
C35A C 0.29499(12) 0.60088(11) 0.39223(8) 0.0185(4) Uani 1 1 d .
C36A C 0.38350(13) 0.57414(12) 0.43094(8) 0.0229(4) Uani 1 1 d .
H36A H 0.4168 0.6124 0.4677 0.028 Uiso 1 1 calc R
C37A C 0.42387(13) 0.49164(13) 0.41632(9) 0.0279(4) Uani 1 1 d .
H37A H 0.4846 0.4743 0.4432 0.034 Uiso 1 1 calc R
C38A C 0.37633(14) 0.43468(13) 0.36301(9) 0.0285(4) Uani 1 1 d .
H38A H 0.4042 0.3786 0.3532 0.034 Uiso 1 1 calc R
C39A C 0.28807(14) 0.46023(13) 0.32437(9) 0.0292(5) Uani 1 1 d .
H39A H 0.2549 0.4217 0.2877 0.035 Uiso 1 1 calc R
C40A C 0.24760(13) 0.54242(12) 0.33915(8) 0.0240(4) Uani 1 1 d .
H40A H 0.1864 0.5590 0.3125 0.029 Uiso 1 1 calc R
C41A C 0.12040(12) 1.01742(12) 0.56321(8) 0.0213(4) Uani 1 1 d .
H41A H 0.1745 1.0649 0.5785 0.026 Uiso 1 1 calc R
C42A C 0.11614(12) 0.94355(12) 0.60243(8) 0.0230(4) Uani 1 1 d .
H42A H 0.1654 0.9409 0.6448 0.028 Uiso 1 1 calc R
C43A C 0.04375(12) 0.87682(12) 0.58104(8) 0.0235(4) Uani 1 1 d .
H43A H 0.0404 0.8246 0.6076 0.028 Uiso 1 1 calc R
C44A C -0.02656(12) 0.88165(12) 0.52008(9) 0.0221(4) Uani 1 1 d .
H44A H -0.0769 0.8309 0.5041 0.026 Uiso 1 1 calc R
C45A C -0.03840(11) 0.96439(11) 0.48862(8) 0.0180(4) Uani 1 1 d .
C46A C 0.25904(14) 1.05944(12) 0.45509(9) 0.0286(4) Uani 1 1 d .
H46A H 0.2238 1.1154 0.4421 0.043 Uiso 1 1 calc R
H46B H 0.3129 1.0535 0.4359 0.043 Uiso 1 1 calc R
H46C H 0.2849 1.0632 0.5016 0.043 Uiso 1 1 calc R
C47A C 0.16128(14) 0.96447(13) 0.36639(9) 0.0272(4) Uani 1 1 d .
H47A H 0.2070 0.9241 0.3515 0.033 Uiso 1 1 calc R
H47B H 0.1589 1.0234 0.3463 0.033 Uiso 1 1 calc R
C48A C 0.06202(13) 0.91934(12) 0.34786(9) 0.0249(4) Uani 1 1 d .
H48A H 0.0145 0.9622 0.3582 0.030 Uiso 1 1 calc R
H48B H 0.0407 0.9017 0.3015 0.030 Uiso 1 1 calc R
C49A C -0.02389(13) 0.78824(13) 0.36394(9) 0.0259(4) Uani 1 1 d .
H49A H -0.0409 0.7691 0.3183 0.039 Uiso 1 1 calc R
H49B H -0.0748 0.8272 0.3726 0.039 Uiso 1 1 calc R
H49C H -0.0182 0.7337 0.3882 0.039 Uiso 1 1 calc R
Yb1B Yb 0.365146(5) 0.348150(5) 1.005261(3) 0.01616(2) Uani 1 1 d .
O1B O 0.51603(8) 0.27701(8) 1.06583(6) 0.0211(3) Uani 1 1 d .
O2B O 0.40850(9) 0.39338(9) 1.11894(6) 0.0266(3) Uani 1 1 d .
C1B C 0.18210(11) 0.27311(11) 0.98533(8) 0.0162(4) Uani 1 1 d .
C2B C 0.24512(11) 0.21933(11) 1.03005(8) 0.0166(4) Uani 1 1 d .
C3B C 0.30573(11) 0.17033(11) 0.99871(8) 0.0161(4) Uani 1 1 d .
C4B C 0.28168(11) 0.19486(11) 0.93493(8) 0.0167(4) Uani 1 1 d .
C5B C 0.20435(11) 0.25783(11) 0.92649(8) 0.0162(4) Uani 1 1 d .
C6B C 0.09552(12) 0.32470(12) 0.99548(8) 0.0196(4) Uani 1 1 d .
H6BA H 0.0502 0.3333 0.9531 0.023 Uiso 1 1 calc R
H6BB H 0.0612 0.2849 1.0174 0.023 Uiso 1 1 calc R
C7B C 0.11522(11) 0.41769(12) 1.03288(8) 0.0196(4) Uani 1 1 d .
C8B C 0.11080(13) 0.42959(13) 1.09538(9) 0.0264(4) Uani 1 1 d .
H8BA H 0.0982 0.3777 1.1160 0.032 Uiso 1 1 calc R
C9B C 0.12453(15) 0.51620(14) 1.12825(9) 0.0312(5) Uani 1 1 d .
H9BA H 0.1215 0.5229 1.1710 0.037 Uiso 1 1 calc R
C10B C 0.14262(13) 0.59289(13) 1.09903(9) 0.0274(4) Uani 1 1 d .
H10B H 0.1519 0.6521 1.1214 0.033 Uiso 1 1 calc R
C11B C 0.14698(13) 0.58204(12) 1.03709(9) 0.0257(4) Uani 1 1 d .
H11B H 0.1591 0.6342 1.0166 0.031 Uiso 1 1 calc R
C12B C 0.13385(13) 0.49558(13) 1.00442(9) 0.0243(4) Uani 1 1 d .
H12B H 0.1376 0.4893 0.9618 0.029 Uiso 1 1 calc R
C13B C 0.24540(12) 0.21446(12) 1.09844(8) 0.0184(4) Uani 1 1 d .
H13C H 0.2514 0.2780 1.1188 0.022 Uiso 1 1 calc R
H13D H 0.3041 0.1817 1.1207 0.022 Uiso 1 1 calc R
C14B C 0.15661(11) 0.16713(11) 1.10880(8) 0.0178(4) Uani 1 1 d .
C15B C 0.10930(13) 0.09290(13) 1.06813(8) 0.0231(4) Uani 1 1 d .
H15B H 0.1310 0.0730 1.0324 0.028 Uiso 1 1 calc R
C16B C 0.03064(13) 0.04743(13) 1.07901(9) 0.0261(4) Uani 1 1 d .
H16B H -0.0006 -0.0037 1.0511 0.031 Uiso 1 1 calc R
C17B C -0.00242(13) 0.07673(13) 1.13085(9) 0.0245(4) Uani 1 1 d .
H17B H -0.0566 0.0460 1.1381 0.029 Uiso 1 1 calc R
C18B C 0.04364(13) 0.15031(12) 1.17156(8) 0.0232(4) Uani 1 1 d .
H18B H 0.0214 0.1704 1.2070 0.028 Uiso 1 1 calc R
C19B C 0.12310(12) 0.19535(12) 1.16056(8) 0.0209(4) Uani 1 1 d .
H19B H 0.1547 0.2460 1.1888 0.025 Uiso 1 1 calc R
C20B C 0.37772(12) 0.09831(11) 1.02743(8) 0.0190(4) Uani 1 1 d .
H20C H 0.4219 0.1248 1.0683 0.023 Uiso 1 1 calc R
H20D H 0.4178 0.0819 0.9984 0.023 Uiso 1 1 calc R
C21B C 0.32751(11) 0.01141(11) 1.03896(8) 0.0194(4) Uani 1 1 d .
C22B C 0.34051(12) -0.01432(12) 1.10049(8) 0.0218(4) Uani 1 1 d .
H22B H 0.3837 0.0210 1.1354 0.026 Uiso 1 1 calc R
C23B C 0.29116(13) -0.09101(13) 1.11167(9) 0.0264(4) Uani 1 1 d .
H23B H 0.3004 -0.1074 1.1540 0.032 Uiso 1 1 calc R
C24B C 0.22887(13) -0.14334(13) 1.06139(9) 0.0273(4) Uani 1 1 d .
H24B H 0.1955 -0.1960 1.0690 0.033 Uiso 1 1 calc R
C25B C 0.21513(13) -0.11881(12) 0.99968(9) 0.0262(4) Uani 1 1 d .
H25B H 0.1723 -0.1546 0.9649 0.031 Uiso 1 1 calc R
C26B C 0.26423(12) -0.04165(12) 0.98868(8) 0.0218(4) Uani 1 1 d .
H26B H 0.2544 -0.0251 0.9463 0.026 Uiso 1 1 calc R
C27B C 0.33409(12) 0.16472(12) 0.88603(8) 0.0199(4) Uani 1 1 d .
H27C H 0.4050 0.1681 0.9073 0.024 Uiso 1 1 calc R
H27D H 0.3207 0.2093 0.8529 0.024 Uiso 1 1 calc R
C28B C 0.30769(12) 0.06876(12) 0.85326(8) 0.0199(4) Uani 1 1 d .
C29B C 0.21263(13) 0.04467(13) 0.81778(8) 0.0253(4) Uani 1 1 d .
H29B H 0.1629 0.0883 0.8148 0.030 Uiso 1 1 calc R
C30B C 0.18981(15) -0.04281(14) 0.78663(9) 0.0336(5) Uani 1 1 d .
H30B H 0.1245 -0.0588 0.7629 0.040 Uiso 1 1 calc R
C31B C 0.26227(17) -0.10676(14) 0.79013(9) 0.0379(5) Uani 1 1 d .
H31B H 0.2466 -0.1666 0.7692 0.045 Uiso 1 1 calc R
C32B C 0.35663(16) -0.08292(13) 0.82408(10) 0.0349(5) Uani 1 1 d .
H32B H 0.4066 -0.1259 0.8258 0.042 Uiso 1 1 calc R
C33B C 0.37913(14) 0.00405(12) 0.85590(9) 0.0260(4) Uani 1 1 d .
H33B H 0.4445 0.0195 0.8798 0.031 Uiso 1 1 calc R
C34B C 0.14801(12) 0.29503(12) 0.86488(8) 0.0199(4) Uani 1 1 d .
H34C H 0.1847 0.2830 0.8333 0.024 Uiso 1 1 calc R
H34D H 0.1449 0.3626 0.8722 0.024 Uiso 1 1 calc R
C35B C 0.04427(12) 0.25562(11) 0.83610(8) 0.0183(4) Uani 1 1 d .
C36B C 0.01048(12) 0.17708(12) 0.85638(8) 0.0215(4) Uani 1 1 d .
H36B H 0.0533 0.1453 0.8888 0.026 Uiso 1 1 calc R
C37B C -0.08522(12) 0.14423(12) 0.82992(8) 0.0236(4) Uani 1 1 d .
H37B H -0.1069 0.0902 0.8442 0.028 Uiso 1 1 calc R
C38B C -0.14879(13) 0.19018(13) 0.78290(8) 0.0246(4) Uani 1 1 d .
H38B H -0.2143 0.1683 0.7652 0.029 Uiso 1 1 calc R
C39B C -0.11588(13) 0.26826(13) 0.76200(9) 0.0262(4) Uani 1 1 d .
H39B H -0.1589 0.3001 0.7297 0.031 Uiso 1 1 calc R
C40B C -0.02042(13) 0.30008(12) 0.78809(8) 0.0221(4) Uani 1 1 d .
H40B H 0.0014 0.3533 0.7730 0.026 Uiso 1 1 calc R
C41B C 0.36820(12) 0.52755(11) 0.98501(8) 0.0209(4) Uani 1 1 d .
H41B H 0.3266 0.5701 1.0030 0.025 Uiso 1 1 calc R
C42B C 0.32622(12) 0.47866(12) 0.92350(8) 0.0227(4) Uani 1 1 d .
H42B H 0.2574 0.4893 0.8988 0.027 Uiso 1 1 calc R
C43B C 0.38173(13) 0.41850(12) 0.89882(8) 0.0224(4) Uani 1 1 d .
H43B H 0.3535 0.3842 0.8563 0.027 Uiso 1 1 calc R
C44B C 0.48035(12) 0.40421(12) 0.93507(8) 0.0207(4) Uani 1 1 d .
H44B H 0.5192 0.3576 0.9179 0.025 Uiso 1 1 calc R
C45B C 0.52938(12) 0.46782(11) 0.98689(8) 0.0186(4) Uani 1 1 d .
C46B C 0.58570(12) 0.23647(12) 1.03685(9) 0.0241(4) Uani 1 1 d .
H46D H 0.6236 0.1919 1.0644 0.036 Uiso 1 1 calc R
H46E H 0.6296 0.2848 1.0309 0.036 Uiso 1 1 calc R
H46F H 0.5514 0.2051 0.9954 0.036 Uiso 1 1 calc R
C47B C 0.56152(12) 0.32554(12) 1.12662(8) 0.0219(4) Uani 1 1 d .
H47C H 0.5912 0.3846 1.1208 0.026 Uiso 1 1 calc R
H47D H 0.6132 0.2882 1.1525 0.026 Uiso 1 1 calc R
C48B C 0.48355(13) 0.34267(12) 1.15924(8) 0.0236(4) Uani 1 1 d .
H48C H 0.4564 0.2834 1.1670 0.028 Uiso 1 1 calc R
H48D H 0.5112 0.3782 1.2008 0.028 Uiso 1 1 calc R
C49B C 0.37851(16) 0.47128(15) 1.15001(10) 0.0393(5) Uani 1 1 d .
H49D H 0.3550 0.4520 1.1850 0.059 Uiso 1 1 calc R
H49E H 0.3260 0.5008 1.1196 0.059 Uiso 1 1 calc R
H49F H 0.4337 0.5150 1.1670 0.059 Uiso 1 1 calc R
O1S O 0.89732(9) 0.30302(9) 0.20642(6) 0.0299(3) Uani 1 1 d .
O2S O 1.09263(10) 0.29831(11) 0.29262(7) 0.0389(4) Uani 1 1 d .
C1S C 0.84616(16) 0.30324(17) 0.14099(10) 0.0415(6) Uani 1 1 d .
H1SA H 0.8027 0.2486 0.1280 0.062 Uiso 1 1 calc R
H1SB H 0.8927 0.3025 0.1158 0.062 Uiso 1 1 calc R
H1SC H 0.8077 0.3588 0.1339 0.062 Uiso 1 1 calc R
C2S C 0.96326(15) 0.37895(15) 0.22781(10) 0.0350(5) Uani 1 1 d .
H2SA H 0.9270 0.4366 0.2270 0.042 Uiso 1 1 calc R
H2SB H 1.0056 0.3831 0.1994 0.042 Uiso 1 1 calc R
C3S C 1.02394(14) 0.36666(16) 0.29417(10) 0.0371(5) Uani 1 1 d .
H3SA H 1.0581 0.4255 0.3138 0.044 Uiso 1 1 calc R
H3SB H 0.9817 0.3482 0.3202 0.044 Uiso 1 1 calc R
C4S C 1.14707(17) 0.27735(19) 0.35424(11) 0.0477(6) Uani 1 1 d .
H4SA H 1.1991 0.2356 0.3509 0.072 Uiso 1 1 calc R
H4SB H 1.1041 0.2476 0.3751 0.072 Uiso 1 1 calc R
H4SC H 1.1758 0.3342 0.3794 0.072 Uiso 1 1 calc R
O3S O 0.63349(9) 0.76128(9) 0.25863(6) 0.0288(3) Uani 1 1 d .
O4S O 0.42278(9) 0.80562(9) 0.24646(6) 0.0291(3) Uani 1 1 d .
C5S C 0.73302(14) 0.75825(16) 0.29335(10) 0.0352(5) Uani 1 1 d .
H5SA H 0.7579 0.6976 0.2849 0.053 Uiso 1 1 calc R
H5SB H 0.7398 0.7691 0.3390 0.053 Uiso 1 1 calc R
H5SC H 0.7702 0.8059 0.2802 0.053 Uiso 1 1 calc R
C6S C 0.59551(14) 0.84939(13) 0.26824(9) 0.0278(4) Uani 1 1 d .
H6SA H 0.6372 0.8977 0.2587 0.033 Uiso 1 1 calc R
H6SB H 0.5960 0.8606 0.3133 0.033 Uiso 1 1 calc R
C7S C 0.49301(13) 0.85474(14) 0.22583(9) 0.0278(4) Uani 1 1 d .
H7SA H 0.4752 0.9202 0.2238 0.033 Uiso 1 1 calc R
H7SB H 0.4908 0.8300 0.1822 0.033 Uiso 1 1 calc R
C8S C 0.40507(16) 0.71346(15) 0.21925(12) 0.0425(6) Uani 1 1 d .
H8SA H 0.3592 0.6825 0.2373 0.064 Uiso 1 1 calc R
H8SB H 0.4665 0.6808 0.2287 0.064 Uiso 1 1 calc R
H8SC H 0.3773 0.7134 0.1730 0.064 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2A Yb1A O1A 66.36(4) . .
O2A Yb1A C42A 138.81(5) . .
O1A Yb1A C42A 110.04(5) . .
O2A Yb1A C41A 119.89(4) . .
O1A Yb1A C41A 79.58(5) . .
C42A Yb1A C41A 31.09(5) . .
O2A Yb1A C3A 132.02(5) . .
O1A Yb1A C3A 99.51(5) . .
C42A Yb1A C3A 89.07(5) . .
C41A Yb1A C3A 100.27(5) . .
O2A Yb1A C43A 120.07(5) . .
O1A Yb1A C43A 130.16(5) . .
C42A Yb1A C43A 29.56(5) . .
C41A Yb1A C43A 53.57(5) . .
C3A Yb1A C43A 104.22(5) . .
O2A Yb1A C4A 101.92(4) . .
O1A Yb1A C4A 81.41(5) . .
C42A Yb1A C4A 118.48(5) . .
C41A Yb1A C4A 120.73(5) . .
C3A Yb1A C4A 30.60(5) . .
C43A Yb1A C4A 134.18(5) . .
O2A Yb1A C44A 89.78(5) . .
O1A Yb1A C44A 115.83(5) . .
C42A Yb1A C44A 53.43(5) . .
C41A Yb1A C44A 62.08(5) . .
C3A Yb1A C44A 134.56(5) . .
C43A Yb1A C44A 30.75(5) . .
C4A Yb1A C44A 162.21(5) . .
O2A Yb1A C2A 130.23(4) . .
O1A Yb1A C2A 128.91(5) . .
C42A Yb1A C2A 85.53(5) . .
C41A Yb1A C2A 109.82(5) . .
C3A Yb1A C2A 30.34(5) . .
C43A Yb1A C2A 86.90(5) . .
C4A Yb1A C2A 49.90(5) . .
C44A Yb1A C2A 112.33(5) . .
O2A Yb1A C5A 84.88(4) . .
O1A Yb1A C5A 97.13(5) . .
C42A Yb1A C5A 134.72(5) . .
C41A Yb1A C5A 149.67(5) . .
C3A Yb1A C5A 50.16(5) . .
C43A Yb1A C5A 131.54(5) . .
C4A Yb1A C5A 30.22(5) . .
C44A Yb1A C5A 141.08(5) . .
C2A Yb1A C5A 49.56(5) . .
O2A Yb1A C1A 100.60(4) . .
O1A Yb1A C1A 126.78(5) . .
C42A Yb1A C1A 111.14(5) . .
C41A Yb1A C1A 138.96(5) . .
C3A Yb1A C1A 49.85(5) . .
C43A Yb1A C1A 101.69(5) . .
C4A Yb1A C1A 49.65(5) . .
C44A Yb1A C1A 115.39(5) . .
C2A Yb1A C1A 29.82(5) . .
C5A Yb1A C1A 29.92(5) . .
O2A Yb1A C45A 92.55(4) . 2_576
O1A Yb1A C45A 71.21(4) . 2_576
C42A Yb1A C45A 51.22(5) . 2_576
C41A Yb1A C45A 28.10(5) . 2_576
C3A Yb1A C45A 127.56(4) . 2_576
C43A Yb1A C45A 59.51(5) . 2_576
C4A Yb1A C45A 140.66(5) . 2_576
C44A Yb1A C45A 50.37(5) . 2_576
C2A Yb1A C45A 136.25(5) . 2_576
C5A Yb1A C45A 168.04(5) . 2_576
C1A Yb1A C45A 160.94(5) . 2_576
C47A O1A C46A 113.15(14) . .
C47A O1A Yb1A 116.98(10) . .
C46A O1A Yb1A 129.38(11) . .
C48A O2A C49A 111.04(13) . .
C48A O2A Yb1A 115.38(9) . .
C49A O2A Yb1A 116.90(10) . .
C2A C1A C5A 107.97(14) . .
C2A C1A C6A 125.49(15) . .
C5A C1A C6A 125.95(14) . .
C2A C1A Yb1A 73.96(9) . .
C5A C1A Yb1A 74.02(9) . .
C6A C1A Yb1A 124.80(10) . .
C1A C2A C3A 108.36(15) . .
C1A C2A C13A 125.45(15) . .
C3A C2A C13A 125.96(14) . .
C1A C2A Yb1A 76.22(9) . .
C3A C2A Yb1A 73.07(9) . .
C13A C2A Yb1A 121.21(10) . .
C2A C3A C4A 107.55(14) . .
C2A C3A C20A 126.31(15) . .
C4A C3A C20A 125.90(15) . .
C2A C3A Yb1A 76.60(9) . .
C4A C3A Yb1A 75.10(9) . .
C20A C3A Yb1A 110.19(10) . .
C5A C4A C3A 108.21(14) . .
C5A C4A C27A 125.52(15) . .
C3A C4A C27A 125.88(14) . .
C5A C4A Yb1A 76.36(9) . .
C3A C4A Yb1A 74.30(9) . .
C27A C4A Yb1A 121.15(10) . .
C4A C5A C1A 107.90(14) . .
C4A C5A C34A 126.76(15) . .
C1A C5A C34A 125.34(14) . .
C4A C5A Yb1A 73.42(9) . .
C1A C5A Yb1A 76.05(9) . .
C34A C5A Yb1A 115.63(10) . .
C7A C6A C1A 117.63(14) . .
C12A C7A C8A 118.04(15) . .
C12A C7A C6A 121.00(16) . .
C8A C7A C6A 120.89(15) . .
C7A C8A C9A 121.11(16) . .
C10A C9A C8A 120.19(17) . .
C9A C10A C11A 119.18(16) . .
C10A C11A C12A 120.32(17) . .
C11A C12A C7A 121.15(17) . .
C2A C13A C14A 116.24(14) . .
C15A C14A C19A 118.23(15) . .
C15A C14A C13A 122.98(16) . .
C19A C14A C13A 118.78(15) . .
C14A C15A C16A 120.64(17) . .
C17A C16A C15A 120.52(17) . .
C16A C17A C18A 119.53(16) . .
C19A C18A C17A 119.73(17) . .
C18A C19A C14A 121.33(16) . .
C21A C20A C3A 117.88(14) . .
C26A C21A C22A 117.84(15) . .
C26A C21A C20A 119.99(15) . .
C22A C21A C20A 122.06(16) . .
C23A C22A C21A 120.86(17) . .
C22A C23A C24A 120.26(18) . .
C25A C24A C23A 119.36(17) . .
C24A C25A C26A 120.25(18) . .
C21A C26A C25A 121.42(17) . .
C4A C27A C28A 111.79(14) . .
C33A C28A C29A 118.41(16) . .
C33A C28A C27A 121.10(15) . .
C29A C28A C27A 120.40(16) . .
C30A C29A C28A 120.72(17) . .
C31A C30A C29A 120.38(17) . .
C32A C31A C30A 119.28(17) . .
C31A C32A C33A 120.15(18) . .
C28A C33A C32A 121.05(16) . .
C5A C34A C35A 117.47(13) . .
C36A C35A C40A 118.09(16) . .
C36A C35A C34A 121.71(14) . .
C40A C35A C34A 120.16(14) . .
C35A C36A C37A 120.57(16) . .
C38A C37A C36A 120.66(17) . .
C39A C38A C37A 119.32(17) . .
C38A C39A C40A 119.98(17) . .
C39A C40A C35A 121.37(16) . .
C45A C41A C42A 120.55(15) 2_576 .
C45A C41A Yb1A 89.46(10) 2_576 .
C42A C41A Yb1A 74.26(10) . .
C43A C42A C41A 119.29(15) . .
C43A C42A Yb1A 75.78(10) . .
C41A C42A Yb1A 74.65(10) . .
C42A C43A C44A 119.73(16) . .
C42A C43A Yb1A 74.66(11) . .
C44A C43A Yb1A 75.57(10) . .
C45A C44A C43A 121.00(15) . .
C45A C44A Yb1A 88.95(10) . .
C43A C44A Yb1A 73.67(10) . .
C44A C45A C41A 124.42(15) . 2_576
C44A C45A C45A 117.51(18) . 2_576
C41A C45A C45A 118.06(19) 2_576 2_576
C44A C45A Yb1A 132.46(12) . 2_576
C41A C45A Yb1A 62.44(9) 2_576 2_576
C45A C45A Yb1A 76.68(12) 2_576 2_576
C44A C45A Yb1A 63.24(9) . .
C41A C45A Yb1A 133.30(11) 2_576 .
C45A C45A Yb1A 75.51(12) 2_576 .
Yb1A C45A Yb1A 152.20(6) 2_576 .
O1A C47A C48A 108.95(15) . .
O2A C48A C47A 107.70(14) . .
O2B Yb1B O1B 67.19(4) . .
O2B Yb1B C42B 118.88(5) . .
O1B Yb1B C42B 134.40(5) . .
O2B Yb1B C4B 132.93(5) . .
O1B Yb1B C4B 96.89(4) . .
C42B Yb1B C4B 103.99(5) . .
O2B Yb1B C41B 88.10(5) . .
O1B Yb1B C41B 119.62(5) . .
C42B Yb1B C41B 31.32(5) . .
C4B Yb1B C41B 134.87(5) . .
O2B Yb1B C43B 137.81(5) . .
O1B Yb1B C43B 113.08(5) . .
C42B Yb1B C43B 29.67(6) . .
C4B Yb1B C43B 89.23(5) . .
C41B Yb1B C43B 53.82(5) . .
O2B Yb1B C3B 102.90(5) . .
O1B Yb1B C3B 78.40(4) . .
C42B Yb1B C3B 133.65(5) . .
C4B Yb1B C3B 30.52(5) . .
C41B Yb1B C3B 161.73(5) . .
C43B Yb1B C3B 118.77(5) . .
O2B Yb1B C44B 119.66(5) . .
O1B Yb1B C44B 83.22(5) . .
C42B Yb1B C44B 53.54(5) . .
C4B Yb1B C44B 100.57(5) . .
C41B Yb1B C44B 62.14(5) . .
C43B Yb1B C44B 30.81(5) . .
C3B Yb1B C44B 121.64(5) . .
O2B Yb1B C5B 130.97(5) . .
O1B Yb1B C5B 126.34(4) . .
C42B Yb1B C5B 85.73(5) . .
C4B Yb1B C5B 30.55(5) . .
C41B Yb1B C5B 111.74(5) . .
C43B Yb1B C5B 84.79(5) . .
C3B Yb1B C5B 50.12(5) . .
C44B Yb1B C5B 109.12(5) . .
O2B Yb1B C2B 85.56(5) . .
O1B Yb1B C2B 94.15(4) . .
C42B Yb1B C2B 130.23(5) . .
C4B Yb1B C2B 50.31(5) . .
C41B Yb1B C2B 139.74(5) . .
C43B Yb1B C2B 134.47(5) . .
C3B Yb1B C2B 30.34(5) . .
C44B Yb1B C2B 150.40(5) . .
C5B Yb1B C2B 49.92(5) . .
O2B Yb1B C1B 100.96(5) . .
O1B Yb1B C1B 123.99(4) . .
C42B Yb1B C1B 100.14(5) . .
C4B Yb1B C1B 50.22(5) . .
C41B Yb1B C1B 114.09(5) . .
C43B Yb1B C1B 110.35(5) . .
C3B Yb1B C1B 49.95(5) . .
C44B Yb1B C1B 138.32(5) . .
C5B Yb1B C1B 30.16(5) . .
C2B Yb1B C1B 30.14(5) . .
O2B Yb1B C45B 78.18(4) . 2_667
O1B Yb1B C45B 91.85(4) . 2_667
C42B Yb1B C45B 51.28(5) . 2_667
C4B Yb1B C45B 148.57(5) . 2_667
C41B Yb1B C45B 27.88(5) . 2_667
C43B Yb1B C45B 59.68(5) . 2_667
C3B Yb1B C45B 168.67(5) . 2_667
C44B Yb1B C45B 50.50(5) . 2_667
C5B Yb1B C45B 136.94(5) . 2_667
C2B Yb1B C45B 158.90(5) . 2_667
C1B Yb1B C45B 141.25(5) . 2_667
C46B O1B C47B 112.47(12) . .
C46B O1B Yb1B 123.52(10) . .
C47B O1B Yb1B 113.39(9) . .
C49B O2B C48B 114.66(14) . .
C49B O2B Yb1B 128.13(11) . .
C48B O2B Yb1B 116.64(10) . .
C5B C1B C2B 107.92(14) . .
C5B C1B C6B 125.67(14) . .
C2B C1B C6B 125.68(15) . .
C5B C1B Yb1B 74.15(9) . .
C2B C1B Yb1B 74.29(9) . .
C6B C1B Yb1B 125.15(10) . .
C3B C2B C1B 108.03(14) . .
C3B C2B C13B 126.53(14) . .
C1B C2B C13B 125.43(15) . .
C3B C2B Yb1B 74.07(9) . .
C1B C2B Yb1B 75.57(9) . .
C13B C2B Yb1B 117.35(10) . .
C4B C3B C2B 108.20(14) . .
C4B C3B C20B 126.22(15) . .
C2B C3B C20B 125.41(15) . .
C4B C3B Yb1B 74.08(9) . .
C2B C3B Yb1B 75.59(9) . .
C20B C3B Yb1B 120.26(10) . .
C3B C4B C5B 107.75(14) . .
C3B C4B C27B 125.92(14) . .
C5B C4B C27B 126.19(15) . .
C3B C4B Yb1B 75.40(9) . .
C5B C4B Yb1B 76.01(9) . .
C27B C4B Yb1B 111.46(10) . .
C1B C5B C4B 108.09(14) . .
C1B C5B C34B 124.92(15) . .
C4B C5B C34B 126.73(15) . .
C1B C5B Yb1B 75.69(9) . .
C4B C5B Yb1B 73.44(9) . .
C34B C5B Yb1B 121.59(10) . .
C7B C6B C1B 117.72(13) . .
C8B C7B C12B 117.66(16) . .
C8B C7B C6B 121.62(16) . .
C12B C7B C6B 120.65(16) . .
C7B C8B C9B 121.06(18) . .
C10B C9B C8B 120.42(18) . .
C11B C10B C9B 119.08(17) . .
C10B C11B C12B 120.52(18) . .
C11B C12B C7B 121.26(17) . .
C2B C13B C14B 115.93(13) . .
C15B C14B C19B 118.52(16) . .
C15B C14B C13B 120.83(15) . .
C19B C14B C13B 120.62(15) . .
C16B C15B C14B 120.84(17) . .
C15B C16B C17B 120.00(16) . .
C18B C17B C16B 119.84(17) . .
C17B C18B C19B 119.85(17) . .
C14B C19B C18B 120.95(16) . .
C3B C20B C21B 112.46(13) . .
C22B C21B C26B 118.43(16) . .
C22B C21B C20B 120.58(15) . .
C26B C21B C20B 120.93(16) . .
C21B C22B C23B 120.93(16) . .
C24B C23B C22B 120.12(17) . .
C23B C24B C25B 119.76(17) . .
C24B C25B C26B 119.98(16) . .
C21B C26B C25B 120.78(17) . .
C4B C27B C28B 116.13(14) . .
C33B C28B C29B 118.39(16) . .
C33B C28B C27B 120.47(15) . .
C29B C28B C27B 121.08(15) . .
C28B C29B C30B 120.54(18) . .
C31B C30B C29B 120.18(18) . .
C32B C31B C30B 119.62(18) . .
C31B C32B C33B 120.15(19) . .
C28B C33B C32B 121.10(18) . .
C5B C34B C35B 115.69(14) . .
C36B C35B C40B 117.87(15) . .
C36B C35B C34B 122.64(15) . .
C40B C35B C34B 119.49(15) . .
C35B C36B C37B 121.03(16) . .
C38B C37B C36B 120.21(17) . .
C39B C38B C37B 119.34(16) . .
C38B C39B C40B 120.16(16) . .
C39B C40B C35B 121.38(17) . .
C45B C41B C42B 120.77(16) 2_667 .
C45B C41B Yb1B 89.95(10) 2_667 .
C42B C41B Yb1B 73.55(9) . .
C43B C42B C41B 119.53(15) . .
C43B C42B Yb1B 76.18(10) . .
C41B C42B Yb1B 75.13(10) . .
C42B C43B C44B 119.36(16) . .
C42B C43B Yb1B 74.15(10) . .
C44B C43B Yb1B 75.57(10) . .
C45B C44B C43B 120.69(16) . .
C45B C44B Yb1B 89.33(11) . .
C43B C44B Yb1B 73.61(10) . .
C41B C45B C44B 124.30(16) 2_667 .
C41B C45B C45B 117.74(18) 2_667 2_667
C44B C45B C45B 117.96(18) . 2_667
C41B C45B Yb1B 62.17(9) 2_667 2_667
C44B C45B Yb1B 133.15(12) . 2_667
C45B C45B Yb1B 76.72(12) 2_667 2_667
C41B C45B Yb1B 133.39(11) 2_667 .
C44B C45B Yb1B 62.84(9) . .
C45B C45B Yb1B 75.57(13) 2_667 .
Yb1B C45B Yb1B 152.28(6) 2_667 .
O1B C47B C48B 107.24(13) . .
O2B C48B C47B 108.27(14) . .
C2S O1S C1S 112.29(17) . .
C3S O2S C4S 112.44(17) . .
O1S C2S C3S 108.88(18) . .
O2S C3S C2S 109.37(17) . .
C5S O3S C6S 111.07(15) . .
C8S O4S C7S 113.60(16) . .
O3S C6S C7S 110.43(15) . .
O4S C7S C6S 113.75(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1A O2A 2.4537(11) .
Yb1A O1A 2.4716(13) .
Yb1A C42A 2.6813(17) .
Yb1A C41A 2.6865(17) .
Yb1A C3A 2.6899(15) .
Yb1A C43A 2.6951(18) .
Yb1A C4A 2.7002(16) .
Yb1A C44A 2.7198(17) .
Yb1A C2A 2.7351(15) .
Yb1A C5A 2.7379(16) .
Yb1A C1A 2.7640(15) .
Yb1A C45A 3.0301(16) 2_576
O1A C47A 1.429(2) .
O1A C46A 1.431(2) .
O2A C48A 1.431(2) .
O2A C49A 1.439(2) .
C1A C2A 1.415(2) .
C1A C5A 1.421(2) .
C1A C6A 1.516(2) .
C2A C3A 1.420(2) .
C2A C13A 1.504(2) .
C3A C4A 1.422(2) .
C3A C20A 1.517(2) .
C4A C5A 1.418(2) .
C4A C27A 1.514(2) .
C5A C34A 1.510(2) .
C6A C7A 1.515(2) .
C7A C12A 1.390(2) .
C7A C8A 1.392(2) .
C8A C9A 1.393(2) .
C9A C10A 1.387(3) .
C10A C11A 1.388(3) .
C11A C12A 1.390(2) .
C13A C14A 1.528(2) .
C14A C15A 1.392(2) .
C14A C19A 1.394(2) .
C15A C16A 1.395(2) .
C16A C17A 1.381(3) .
C17A C18A 1.392(3) .
C18A C19A 1.391(2) .
C20A C21A 1.514(2) .
C21A C26A 1.386(2) .
C21A C22A 1.396(3) .
C22A C23A 1.384(3) .
C23A C24A 1.391(3) .
C24A C25A 1.372(3) .
C25A C26A 1.387(3) .
C27A C28A 1.519(2) .
C28A C33A 1.387(3) .
C28A C29A 1.392(2) .
C29A C30A 1.389(3) .
C30A C31A 1.388(3) .
C31A C32A 1.383(3) .
C32A C33A 1.392(3) .
C34A C35A 1.526(2) .
C35A C36A 1.388(2) .
C35A C40A 1.393(2) .
C36A C37A 1.394(3) .
C37A C38A 1.386(3) .
C38A C39A 1.379(3) .
C39A C40A 1.392(3) .
C41A C45A 1.427(2) 2_576
C41A C42A 1.439(3) .
C42A C43A 1.372(3) .
C43A C44A 1.436(2) .
C44A C45A 1.421(2) .
C45A C41A 1.427(2) 2_576
C45A C45A 1.460(3) 2_576
C45A Yb1A 3.0301(16) 2_576
C47A C48A 1.496(3) .
Yb1B O2B 2.4348(12) .
Yb1B O1B 2.4742(11) .
Yb1B C42B 2.6651(17) .
Yb1B C4B 2.6850(15) .
Yb1B C41B 2.6857(17) .
Yb1B C43B 2.6902(18) .
Yb1B C3B 2.7018(16) .
Yb1B C44B 2.7156(18) .
Yb1B C5B 2.7180(15) .
Yb1B C2B 2.7213(17) .
Yb1B C1B 2.7377(16) .
Yb1B C45B 3.0369(16) 2_667
O1B C46B 1.437(2) .
O1B C47B 1.438(2) .
O2B C49B 1.414(2) .
O2B C48B 1.433(2) .
C1B C5B 1.419(2) .
C1B C2B 1.419(2) .
C1B C6B 1.516(2) .
C2B C3B 1.419(2) .
C2B C13B 1.508(2) .
C3B C4B 1.418(2) .
C3B C20B 1.519(2) .
C4B C5B 1.424(2) .
C4B C27B 1.518(2) .
C5B C34B 1.507(2) .
C6B C7B 1.513(2) .
C7B C8B 1.391(3) .
C7B C12B 1.394(3) .
C8B C9B 1.391(3) .
C9B C10B 1.387(3) .
C10B C11B 1.377(3) .
C11B C12B 1.387(3) .
C13B C14B 1.523(2) .
C14B C15B 1.389(2) .
C14B C19B 1.392(2) .
C15B C16B 1.389(3) .
C16B C17B 1.393(3) .
C17B C18B 1.378(3) .
C18B C19B 1.397(3) .
C20B C21B 1.523(2) .
C21B C22B 1.391(2) .
C21B C26B 1.391(2) .
C22B C23B 1.391(3) .
C23B C24B 1.380(3) .
C24B C25B 1.387(3) .
C25B C26B 1.393(3) .
C27B C28B 1.519(2) .
C28B C33B 1.389(2) .
C28B C29B 1.391(2) .
C29B C30B 1.393(3) .
C30B C31B 1.390(3) .
C31B C32B 1.373(3) .
C32B C33B 1.391(3) .
C34B C35B 1.529(2) .
C35B C36B 1.390(2) .
C35B C40B 1.395(2) .
C36B C37B 1.394(2) .
C37B C38B 1.386(2) .
C38B C39B 1.385(3) .
C39B C40B 1.386(2) .
C41B C45B 1.420(2) 2_667
C41B C42B 1.444(2) .
C42B C43B 1.371(3) .
C43B C44B 1.436(2) .
C44B C45B 1.425(2) .
C45B C41B 1.420(2) 2_667
C45B C45B 1.459(3) 2_667
C45B Yb1B 3.0369(16) 2_667
C47B C48B 1.502(3) .
O1S C2S 1.412(2) .
O1S C1S 1.416(2) .
O2S C3S 1.411(3) .
O2S C4S 1.414(3) .
C2S C3S 1.495(3) .
O3S C5S 1.416(2) .
O3S C6S 1.423(2) .
O4S C8S 1.420(2) .
O4S C7S 1.423(2) .
C6S C7S 1.505(2) .
