#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:16:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179746 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/42/7004265.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_7004265
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
'C54 H76 O6 Yb, C35 H56 O6 Yb, 2(C4 H8 O), 0.5(C6 H14)'
_chemical_formula_sum            'C100 H155 O14 Yb2'
_chemical_formula_weight         1927.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.006(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.2232(16)
_cell_length_b                   22.7689(17)
_cell_length_c                   19.3062(15)
_cell_measurement_reflns_used    33257
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     9768.9(13)
_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      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0928
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            95001
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.961
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4028
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.701
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         17827
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0741
_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)+(0.0280P)²+44.4941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                14297
_reflns_number_total             17827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804914a.txt
_cod_data_source_block           complex7
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7004265
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.779331(14) 0.701511(14) 0.081513(16) 0.02850(10) Uani 1 1 d . . .
Yb2 Yb 0.766155(15) 0.343157(15) 0.073405(19) 0.03737(11) Uani 1 1 d . . .
O1 O 0.7339(2) 0.6424(2) 0.0147(3) 0.0342(12) Uani 1 1 d . . .
O2 O 0.8631(2) 0.7000(2) 0.0255(2) 0.0343(12) Uani 1 1 d . . .
O3 O 0.8115(2) 0.6418(2) 0.1563(3) 0.0389(13) Uani 1 1 d . . .
O4 O 0.6964(2) 0.7200(2) 0.1333(3) 0.0359(12) Uani 1 1 d . . .
O5 O 0.8134(2) 0.7778(2) 0.1595(3) 0.0385(13) Uani 1 1 d . . .
O6 O 0.7591(2) 0.7756(2) -0.0041(3) 0.0390(13) Uani 1 1 d . . .
O7 O 0.8078(2) 0.2714(2) 0.1142(3) 0.0404(13) Uani 1 1 d . . .
O8 O 0.7275(2) 0.3098(2) -0.0149(3) 0.0408(13) Uani 1 1 d . . .
O9 O 0.6806(3) 0.3258(3) 0.1343(3) 0.0558(16) Uani 1 1 d . . .
O10 O 0.8500(2) 0.3786(2) 0.0213(3) 0.0417(13) Uani 1 1 d . . .
O11 O 0.7318(3) 0.4401(2) 0.0549(3) 0.0517(15) Uani 1 1 d . . .
O12 O 0.7953(3) 0.4091(3) 0.1647(3) 0.0617(18) Uani 1 1 d . . .
O13 O 0.5720(6) 0.4815(5) 0.2267(8) 0.148(4) Uani 1 1 d . . .
O14 O 0.6233(10) 0.1293(10) 0.1160(13) 0.282(9) Uiso 1 1 d D . .
C1 C 0.7310(3) 0.6070(3) -0.0408(4) 0.0314(17) Uani 1 1 d . . .
C2 C 0.6747(3) 0.5986(3) -0.0756(4) 0.0319(17) Uani 1 1 d . . .
C3 C 0.6755(4) 0.5626(3) -0.1341(4) 0.0376(19) Uani 1 1 d . . .
H3 H 0.6391 0.5580 -0.1594 0.045 Uiso 1 1 calc R . .
C4 C 0.7258(4) 0.5335(3) -0.1572(4) 0.0375(19) Uani 1 1 d . . .
C5 C 0.7793(3) 0.5413(3) -0.1208(4) 0.0374(19) Uani 1 1 d . . .
H5 H 0.8147 0.5220 -0.1362 0.045 Uiso 1 1 calc R . .
C6 C 0.7820(3) 0.5767(3) -0.0627(4) 0.0328(17) Uani 1 1 d . . .
C7 C 0.8962(3) 0.6811(3) -0.0272(4) 0.0321(18) Uani 1 1 d . . .
C8 C 0.9430(3) 0.7162(3) -0.0570(4) 0.0348(18) Uani 1 1 d . . .
C9 C 0.9729(3) 0.6957(4) -0.1155(4) 0.043(2) Uani 1 1 d . . .
H9 H 1.0020 0.7204 -0.1369 0.051 Uiso 1 1 calc R . .
C10 C 0.9620(3) 0.6404(4) -0.1439(4) 0.046(2) Uani 1 1 d . . .
C11 C 0.9189(3) 0.6057(4) -0.1119(4) 0.0389(19) Uani 1 1 d . . .
H11 H 0.9115 0.5675 -0.1298 0.047 Uiso 1 1 calc R . .
C12 C 0.8867(3) 0.6243(3) -0.0553(4) 0.0337(18) Uani 1 1 d . . .
C13 C 0.8413(3) 0.5829(3) -0.0235(4) 0.0333(17) Uani 1 1 d . . .
H13A H 0.8324 0.5966 0.0241 0.040 Uiso 1 1 calc R . .
H13B H 0.8600 0.5435 -0.0197 0.040 Uiso 1 1 calc R . .
C14 C 0.6163(3) 0.6271(4) -0.0509(4) 0.040(2) Uani 1 1 d . . .
C15 C 0.5618(4) 0.6083(4) -0.0934(5) 0.057(3) Uani 1 1 d . . .
H15A H 0.5673 0.6203 -0.1417 0.086 Uiso 1 1 calc R . .
H15B H 0.5255 0.6269 -0.0747 0.086 Uiso 1 1 calc R . .
H15C H 0.5575 0.5655 -0.0911 0.086 Uiso 1 1 calc R . .
C16 C 0.6206(4) 0.6944(4) -0.0570(5) 0.052(2) Uani 1 1 d . . .
H16A H 0.6539 0.7087 -0.0283 0.078 Uiso 1 1 calc R . .
H16B H 0.5829 0.7122 -0.0412 0.078 Uiso 1 1 calc R . .
H16C H 0.6279 0.7052 -0.1054 0.078 Uiso 1 1 calc R . .
C17 C 0.6036(4) 0.6115(4) 0.0252(4) 0.046(2) Uani 1 1 d . . .
H17A H 0.5990 0.5689 0.0298 0.069 Uiso 1 1 calc R . .
H17B H 0.5665 0.6310 0.0403 0.069 Uiso 1 1 calc R . .
H17C H 0.6372 0.6248 0.0541 0.069 Uiso 1 1 calc R . .
C18 C 0.7233(4) 0.4948(4) -0.2214(4) 0.057(3) Uani 1 1 d . . .
H18A H 0.6824 0.4795 -0.2273 0.085 Uiso 1 1 calc R . .
H18B H 0.7515 0.4620 -0.2161 0.085 Uiso 1 1 calc R . .
H18C H 0.7345 0.5180 -0.2622 0.085 Uiso 1 1 calc R . .
C19 C 0.9615(4) 0.7752(4) -0.0250(4) 0.044(2) Uani 1 1 d . . .
C20 C 1.0154(4) 0.8036(4) -0.0616(5) 0.056(2) Uani 1 1 d . . .
H20A H 1.0504 0.7775 -0.0582 0.084 Uiso 1 1 calc R . .
H20B H 1.0247 0.8412 -0.0395 0.084 Uiso 1 1 calc R . .
H20C H 1.0056 0.8101 -0.1105 0.084 Uiso 1 1 calc R . .
C21 C 0.9793(4) 0.7659(4) 0.0510(4) 0.055(2) Uani 1 1 d . . .
H21A H 0.9475 0.7441 0.0749 0.083 Uiso 1 1 calc R . .
H21B H 0.9850 0.8041 0.0734 0.083 Uiso 1 1 calc R . .
H21C H 1.0170 0.7435 0.0531 0.083 Uiso 1 1 calc R . .
C22 C 0.9093(4) 0.8190(4) -0.0290(5) 0.049(2) Uani 1 1 d . . .
H22A H 0.8988 0.8259 -0.0776 0.074 Uiso 1 1 calc R . .
H22B H 0.9214 0.8561 -0.0074 0.074 Uiso 1 1 calc R . .
H22C H 0.8744 0.8030 -0.0044 0.074 Uiso 1 1 calc R . .
C23 C 0.9957(4) 0.6204(5) -0.2084(5) 0.066(3) Uani 1 1 d . . .
H23A H 0.9849 0.5796 -0.2189 0.099 Uiso 1 1 calc R . .
H23B H 1.0391 0.6230 -0.2001 0.099 Uiso 1 1 calc R . .
H23C H 0.9848 0.6456 -0.2475 0.099 Uiso 1 1 calc R . .
C24 C 0.8067(3) 0.6105(3) 0.2145(4) 0.0305(17) Uani 1 1 d . . .
C25 C 0.8593(3) 0.5939(3) 0.2524(4) 0.0321(17) Uani 1 1 d . . .
C26 C 0.8508(4) 0.5629(3) 0.3137(4) 0.0378(19) Uani 1 1 d . . .
H26 H 0.8852 0.5532 0.3407 0.045 Uiso 1 1 calc R . .
C27 C 0.7951(4) 0.5455(3) 0.3373(4) 0.042(2) Uani 1 1 d . . .
C28 C 0.7451(4) 0.5590(3) 0.2968(4) 0.0386(19) Uani 1 1 d . . .
H28 H 0.7065 0.5457 0.3111 0.046 Uiso 1 1 calc R . .
C29 C 0.7499(3) 0.5915(3) 0.2360(4) 0.0317(17) Uani 1 1 d . . .
C30 C 0.6558(3) 0.7101(4) 0.1833(4) 0.0356(19) Uani 1 1 d . . .
C31 C 0.6131(3) 0.7540(4) 0.2028(4) 0.0363(18) Uani 1 1 d . . .
C32 C 0.5753(3) 0.7417(4) 0.2583(4) 0.042(2) Uani 1 1 d . . .
H32 H 0.5474 0.7710 0.2722 0.050 Uiso 1 1 calc R . .
C33 C 0.5758(3) 0.6898(4) 0.2943(4) 0.043(2) Uani 1 1 d . . .
C34 C 0.6155(3) 0.6466(4) 0.2721(4) 0.041(2) Uani 1 1 d . . .
H34 H 0.6154 0.6097 0.2951 0.049 Uiso 1 1 calc R . .
C35 C 0.6551(3) 0.6553(3) 0.2175(4) 0.0322(17) Uani 1 1 d . . .
C36 C 0.6941(3) 0.6045(3) 0.1947(4) 0.0346(18) Uani 1 1 d . . .
H36A H 0.6688 0.5687 0.1947 0.042 Uiso 1 1 calc R . .
H36B H 0.7064 0.6118 0.1462 0.042 Uiso 1 1 calc R . .
C37 C 0.9229(4) 0.6095(4) 0.2275(4) 0.042(2) Uani 1 1 d . . .
C38 C 0.9725(4) 0.5829(4) 0.2726(5) 0.061(3) Uani 1 1 d . . .
H38A H 0.9688 0.5978 0.3200 0.092 Uiso 1 1 calc R . .
H38B H 1.0119 0.5938 0.2538 0.092 Uiso 1 1 calc R . .
H38C H 0.9686 0.5400 0.2728 0.092 Uiso 1 1 calc R . .
C39 C 0.9322(4) 0.6761(4) 0.2251(5) 0.061(3) Uani 1 1 d . . .
H39A H 0.9026 0.6937 0.1937 0.091 Uiso 1 1 calc R . .
H39B H 0.9729 0.6847 0.2084 0.091 Uiso 1 1 calc R . .
H39C H 0.9271 0.6925 0.2717 0.091 Uiso 1 1 calc R . .
C40 C 0.9326(4) 0.5835(5) 0.1541(5) 0.067(3) Uani 1 1 d . . .
H40A H 0.9276 0.5407 0.1558 0.100 Uiso 1 1 calc R . .
H40B H 0.9733 0.5929 0.1381 0.100 Uiso 1 1 calc R . .
H40C H 0.9031 0.6003 0.1221 0.100 Uiso 1 1 calc R . .
C41 C 0.7890(4) 0.5129(4) 0.4057(5) 0.061(3) Uani 1 1 d . . .
H41A H 0.7464 0.5106 0.4185 0.091 Uiso 1 1 calc R . .
H41B H 0.8112 0.5340 0.4418 0.091 Uiso 1 1 calc R . .
H41C H 0.8054 0.4732 0.4007 0.091 Uiso 1 1 calc R . .
C42 C 0.6093(4) 0.8125(4) 0.1646(4) 0.045(2) Uani 1 1 d . . .
C43 C 0.5550(4) 0.8500(4) 0.1895(5) 0.062(3) Uani 1 1 d . . .
H43A H 0.5178 0.8275 0.1837 0.093 Uiso 1 1 calc R . .
H43B H 0.5528 0.8861 0.1619 0.093 Uiso 1 1 calc R . .
H43C H 0.5604 0.8600 0.2384 0.093 Uiso 1 1 calc R . .
C44 C 0.5995(4) 0.8015(4) 0.0865(4) 0.050(2) Uani 1 1 d . . .
H44A H 0.6342 0.7802 0.0676 0.075 Uiso 1 1 calc R . .
H44B H 0.5953 0.8392 0.0625 0.075 Uiso 1 1 calc R . .
H44C H 0.5630 0.7781 0.0798 0.075 Uiso 1 1 calc R . .
C45 C 0.6659(4) 0.8489(4) 0.1762(5) 0.052(2) Uani 1 1 d . . .
H45A H 0.6703 0.8574 0.2257 0.079 Uiso 1 1 calc R . .
H45B H 0.6627 0.8859 0.1504 0.079 Uiso 1 1 calc R . .
H45C H 0.7011 0.8269 0.1600 0.079 Uiso 1 1 calc R . .
C46 C 0.5339(4) 0.6780(4) 0.3556(5) 0.057(3) Uani 1 1 d . . .
H46A H 0.5213 0.7154 0.3760 0.085 Uiso 1 1 calc R . .
H46B H 0.5552 0.6546 0.3905 0.085 Uiso 1 1 calc R . .
H46C H 0.4984 0.6564 0.3396 0.085 Uiso 1 1 calc R . .
C47 C 0.8486(5) 0.8306(4) 0.1536(5) 0.062(3) Uani 1 1 d . . .
H47A H 0.8389 0.8514 0.1100 0.075 Uiso 1 1 calc R . .
H47B H 0.8921 0.8212 0.1538 0.075 Uiso 1 1 calc R . .
C48 C 0.8329(5) 0.8670(5) 0.2139(5) 0.074(3) Uani 1 1 d . . .
H48A H 0.7967 0.8911 0.2044 0.089 Uiso 1 1 calc R . .
H48B H 0.8666 0.8933 0.2267 0.089 Uiso 1 1 calc R . .
C49 C 0.8208(5) 0.8225(4) 0.2702(5) 0.071(3) Uani 1 1 d . . .
H49A H 0.8583 0.8126 0.2953 0.085 Uiso 1 1 calc R . .
H49B H 0.7910 0.8377 0.3038 0.085 Uiso 1 1 calc R . .
C50 C 0.7969(4) 0.7703(4) 0.2330(4) 0.050(2) Uani 1 1 d . . .
H50A H 0.8148 0.7338 0.2518 0.060 Uiso 1 1 calc R . .
H50B H 0.7526 0.7680 0.2381 0.060 Uiso 1 1 calc R . .
C51 C 0.7386(4) 0.8352(3) -0.0031(4) 0.043(2) Uani 1 1 d . . .
H51A H 0.7730 0.8629 -0.0043 0.052 Uiso 1 1 calc R . .
H51B H 0.7143 0.8431 0.0388 0.052 Uiso 1 1 calc R . .
C52 C 0.7013(4) 0.8406(4) -0.0670(4) 0.051(2) Uani 1 1 d . . .
H52A H 0.6974 0.8821 -0.0816 0.061 Uiso 1 1 calc R . .
H52B H 0.6606 0.8239 -0.0597 0.061 Uiso 1 1 calc R . .
C53 C 0.7365(4) 0.8049(4) -0.1201(4) 0.053(2) Uani 1 1 d . . .
H53A H 0.7093 0.7877 -0.1552 0.064 Uiso 1 1 calc R . .
H53B H 0.7668 0.8297 -0.1438 0.064 Uiso 1 1 calc R . .
C54 C 0.7665(4) 0.7573(4) -0.0776(4) 0.0395(19) Uani 1 1 d . . .
H54A H 0.7470 0.7189 -0.0859 0.047 Uiso 1 1 calc R . .
H54B H 0.8097 0.7542 -0.0897 0.047 Uiso 1 1 calc R . .
C55 C 0.8196(4) 0.2125(3) 0.1147(4) 0.041(2) Uani 1 1 d . . .
C56 C 0.8305(4) 0.1826(4) 0.1776(4) 0.042(2) Uani 1 1 d . . .
C57 C 0.8389(4) 0.1216(4) 0.1729(5) 0.053(2) Uani 1 1 d . . .
H57 H 0.8455 0.1004 0.2146 0.063 Uiso 1 1 calc R . .
C58 C 0.8380(4) 0.0905(4) 0.1120(5) 0.053(2) Uani 1 1 d . . .
C59 C 0.8297(4) 0.1221(4) 0.0522(4) 0.044(2) Uani 1 1 d . . .
H59 H 0.8308 0.1018 0.0093 0.053 Uiso 1 1 calc R . .
C60 C 0.8200(3) 0.1821(4) 0.0513(4) 0.0379(19) Uani 1 1 d . . .
C61 C 0.7096(4) 0.2599(4) -0.0471(4) 0.0396(19) Uani 1 1 d . . .
C62 C 0.6528(4) 0.2559(4) -0.0806(5) 0.047(2) Uani 1 1 d . . .
C63 C 0.6365(4) 0.2023(4) -0.1081(5) 0.059(3) Uani 1 1 d . . .
H63 H 0.5980 0.1987 -0.1289 0.071 Uiso 1 1 calc R . .
C64 C 0.6743(5) 0.1528(4) -0.1068(5) 0.063(3) Uani 1 1 d . . .
C65 C 0.7297(5) 0.1593(4) -0.0763(5) 0.055(2) Uani 1 1 d . . .
H65 H 0.7559 0.1263 -0.0755 0.067 Uiso 1 1 calc R . .
C66 C 0.7495(4) 0.2111(4) -0.0467(4) 0.042(2) Uani 1 1 d . . .
C67 C 0.8124(3) 0.2141(3) -0.0168(4) 0.0367(19) Uani 1 1 d . . .
H67A H 0.8234 0.2559 -0.0101 0.044 Uiso 1 1 calc R . .
H67B H 0.8409 0.1973 -0.0509 0.044 Uiso 1 1 calc R . .
C68 C 0.8339(4) 0.2157(4) 0.2476(4) 0.049(2) Uani 1 1 d . . .
C69 C 0.8488(6) 0.1743(5) 0.3072(5) 0.082(4) Uani 1 1 d . . .
H69A H 0.8177 0.1440 0.3107 0.123 Uiso 1 1 calc R . .
H69B H 0.8505 0.1966 0.3506 0.123 Uiso 1 1 calc R . .
H69C H 0.8879 0.1557 0.2987 0.123 Uiso 1 1 calc R . .
C70 C 0.7732(4) 0.2433(4) 0.2634(4) 0.059(3) Uani 1 1 d . . .
H70A H 0.7631 0.2719 0.2273 0.089 Uiso 1 1 calc R . .
H70B H 0.7749 0.2631 0.3084 0.089 Uiso 1 1 calc R . .
H70C H 0.7423 0.2126 0.2648 0.089 Uiso 1 1 calc R . .
C71 C 0.8843(4) 0.2610(4) 0.2441(5) 0.059(3) Uani 1 1 d . . .
H71A H 0.9231 0.2408 0.2405 0.088 Uiso 1 1 calc R . .
H71B H 0.8837 0.2852 0.2861 0.088 Uiso 1 1 calc R . .
H71C H 0.8785 0.2862 0.2035 0.088 Uiso 1 1 calc R . .
C72 C 0.8458(5) 0.0249(4) 0.1121(6) 0.077(3) Uani 1 1 d . . .
H72A H 0.8112 0.0066 0.1350 0.115 Uiso 1 1 calc R . .
H72B H 0.8828 0.0147 0.1371 0.115 Uiso 1 1 calc R . .
H72C H 0.8486 0.0107 0.0643 0.115 Uiso 1 1 calc R . .
C73 C 0.6119(4) 0.3093(4) -0.0897(5) 0.054(2) Uani 1 1 d . . .
C74 C 0.5548(4) 0.2952(5) -0.1308(6) 0.076(3) Uani 1 1 d . . .
H74A H 0.5659 0.2799 -0.1765 0.115 Uiso 1 1 calc R . .
H74B H 0.5309 0.3310 -0.1364 0.115 Uiso 1 1 calc R . .
H74C H 0.5312 0.2657 -0.1059 0.115 Uiso 1 1 calc R . .
C75 C 0.6458(4) 0.3564(4) -0.1322(5) 0.062(3) Uani 1 1 d . . .
H75A H 0.6835 0.3665 -0.1088 0.093 Uiso 1 1 calc R . .
H75B H 0.6207 0.3916 -0.1363 0.093 Uiso 1 1 calc R . .
H75C H 0.6546 0.3410 -0.1785 0.093 Uiso 1 1 calc R . .
C76 C 0.5913(4) 0.3326(4) -0.0197(5) 0.063(3) Uani 1 1 d . . .
H76A H 0.5659 0.3032 0.0030 0.094 Uiso 1 1 calc R . .
H76B H 0.5683 0.3689 -0.0265 0.094 Uiso 1 1 calc R . .
H76C H 0.6265 0.3408 0.0093 0.094 Uiso 1 1 calc R . .
C77 C 0.6536(6) 0.0945(4) -0.1361(6) 0.098(5) Uani 1 1 d . . .
H77A H 0.6876 0.0747 -0.1585 0.147 Uiso 1 1 calc R . .
H77B H 0.6217 0.1012 -0.1703 0.147 Uiso 1 1 calc R . .
H77C H 0.6381 0.0698 -0.0986 0.147 Uiso 1 1 calc R . .
C78 C 0.6396(5) 0.3639(5) 0.1721(7) 0.088(4) Uani 1 1 d . . .
H78A H 0.6260 0.3966 0.1422 0.105 Uiso 1 1 calc R . .
H78B H 0.6598 0.3805 0.2134 0.105 Uiso 1 1 calc R . .
C79 C 0.5882(5) 0.3272(6) 0.1928(7) 0.090(4) Uani 1 1 d . . .
H79A H 0.5549 0.3304 0.1590 0.108 Uiso 1 1 calc R . .
H79B H 0.5732 0.3386 0.2392 0.108 Uiso 1 1 calc R . .
C80 C 0.6136(6) 0.2665(7) 0.1937(7) 0.108(5) Uani 1 1 d . . .
H80A H 0.6342 0.2584 0.2382 0.130 Uiso 1 1 calc R . .
H80B H 0.5815 0.2369 0.1868 0.130 Uiso 1 1 calc R . .
C81 C 0.6565(4) 0.2657(4) 0.1359(5) 0.061(3) Uani 1 1 d . . .
H81A H 0.6889 0.2367 0.1441 0.073 Uiso 1 1 calc R . .
H81B H 0.6360 0.2560 0.0918 0.073 Uiso 1 1 calc R . .
C82 C 0.8510(4) 0.4130(4) -0.0406(5) 0.050(2) Uani 1 1 d . . .
H82A H 0.8323 0.4519 -0.0324 0.060 Uiso 1 1 calc R . .
H82B H 0.8287 0.3929 -0.0781 0.060 Uiso 1 1 calc R . .
C83 C 0.9157(4) 0.4198(5) -0.0595(6) 0.072(3) Uani 1 1 d . . .
H83A H 0.9270 0.3911 -0.0957 0.087 Uiso 1 1 calc R . .
H83B H 0.9235 0.4599 -0.0772 0.087 Uiso 1 1 calc R . .
C84 C 0.9484(5) 0.4096(7) 0.0013(7) 0.113(6) Uani 1 1 d . . .
H84A H 0.9547 0.4468 0.0269 0.135 Uiso 1 1 calc R . .
H84B H 0.9882 0.3923 -0.0097 0.135 Uiso 1 1 calc R . .
C85 C 0.9117(4) 0.3680(5) 0.0429(5) 0.064(3) Uani 1 1 d . . .
H85A H 0.9235 0.3269 0.0332 0.076 Uiso 1 1 calc R . .
H85B H 0.9166 0.3757 0.0930 0.076 Uiso 1 1 calc R . .
C86 C 0.7468(5) 0.4857(4) 0.1044(6) 0.071(3) Uani 1 1 d . . .
H86A H 0.7136 0.4906 0.1380 0.085 Uiso 1 1 calc R . .
H86B H 0.7528 0.5235 0.0801 0.085 Uiso 1 1 calc R . .
C87 C 0.8019(6) 0.4690(4) 0.1406(6) 0.080(3) Uani 1 1 d . . .
H87A H 0.8368 0.4720 0.1089 0.096 Uiso 1 1 calc R . .
H87B H 0.8089 0.4956 0.1803 0.096 Uiso 1 1 calc R . .
C88 C 0.6873(4) 0.4581(4) 0.0070(6) 0.070(3) Uani 1 1 d . . .
H88A H 0.6495 0.4656 0.0316 0.105 Uiso 1 1 calc R . .
H88B H 0.6811 0.4270 -0.0274 0.105 Uiso 1 1 calc R . .
H88C H 0.7005 0.4941 -0.0164 0.105 Uiso 1 1 calc R . .
C89 C 0.8079(6) 0.4021(5) 0.2351(6) 0.100(4) Uani 1 1 d . . .
H89A H 0.8497 0.4134 0.2442 0.149 Uiso 1 1 calc R . .
H89B H 0.8020 0.3609 0.2482 0.149 Uiso 1 1 calc R . .
H89C H 0.7808 0.4269 0.2624 0.149 Uiso 1 1 calc R . .
C90 C 0.5528(7) 0.5014(8) 0.1674(8) 0.109(5) Uani 1 1 d . . .
H90A H 0.5373 0.4684 0.1392 0.131 Uiso 1 1 calc R . .
H90B H 0.5865 0.5198 0.1419 0.131 Uiso 1 1 calc R . .
C91 C 0.5062(10) 0.5435(7) 0.1779(11) 0.146(8) Uani 1 1 d . . .
H91A H 0.4763 0.5422 0.1399 0.175 Uiso 1 1 calc R . .
H91B H 0.5228 0.5837 0.1814 0.175 Uiso 1 1 calc R . .
C92 C 0.4796(8) 0.5250(10) 0.2430(12) 0.155(8) Uani 1 1 d . . .
H92A H 0.4453 0.4981 0.2353 0.186 Uiso 1 1 calc R . .
H92B H 0.4660 0.5591 0.2706 0.186 Uiso 1 1 calc R . .
C93 C 0.5306(9) 0.4944(8) 0.2769(9) 0.128(6) Uani 1 1 d . . .
H93A H 0.5488 0.5200 0.3127 0.153 Uiso 1 1 calc R . .
H93B H 0.5164 0.4579 0.2995 0.153 Uiso 1 1 calc R . .
C94 C 0.6807(12) 0.0984(14) 0.1136(19) 0.127(11) Uiso 0.50 1 d PD . .
C94' C 0.6652(14) 0.1027(13) 0.1617(15) 0.111(10) Uiso 0.50 1 d PD . .
C95 C 0.6747(18) 0.0363(16) 0.084(3) 0.175(18) Uiso 0.50 1 d PD . .
C95' C 0.6576(18) 0.0475(15) 0.1188(17) 0.143(15) Uiso 0.50 1 d PD . .
C96 C 0.6110(18) 0.0291(16) 0.053(2) 0.168(15) Uiso 0.50 1 d PD . .
C96' C 0.662(2) 0.062(2) 0.0438(17) 0.151(14) Uiso 0.50 1 d PD . .
C97 C 0.592(2) 0.093(2) 0.060(3) 0.28(3) Uiso 0.50 1 d PD . .
C97' C 0.641(4) 0.125(3) 0.043(2) 0.37(5) Uiso 0.50 1 d PD . .
C98 C 0.0242(5) 0.9837(5) 0.0176(6) 0.073(3) Uani 1 1 d . . .
H98A H 0.0568 1.0119 0.0284 0.087 Uiso 1 1 calc R . .
H98B H 0.0407 0.9549 -0.0157 0.087 Uiso 1 1 calc R . .
C99 C 0.0092(5) 0.9518(5) 0.0823(6) 0.077(3) Uani 1 1 d . . .
H99A H -0.0241 0.9242 0.0722 0.092 Uiso 1 1 calc R . .
H99B H -0.0058 0.9806 0.1166 0.092 Uiso 1 1 calc R . .
C100 C 0.0602(5) 0.9174(5) 0.1153(6) 0.082(3) Uani 1 1 d . . .
H10A H 0.0763 0.8892 0.0817 0.123 Uiso 1 1 calc R . .
H10B H 0.0450 0.8963 0.1559 0.123 Uiso 1 1 calc R . .
H10C H 0.0921 0.9445 0.1296 0.123 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
_geom_angle_publ_flag
O3 Yb1 O1 99.7(2) . . ?
O3 Yb1 O4 95.73(19) . . ?
O1 Yb1 O4 89.95(19) . . ?
O3 Yb1 O2 92.29(19) . . ?
O1 Yb1 O2 95.48(18) . . ?
O4 Yb1 O2 169.43(19) . . ?
O3 Yb1 O6 170.64(19) . . ?
O1 Yb1 O6 86.47(18) . . ?
O4 Yb1 O6 91.24(19) . . ?
O2 Yb1 O6 80.08(18) . . ?
O3 Yb1 O5 85.99(19) . . ?
O1 Yb1 O5 169.46(18) . . ?
O4 Yb1 O5 80.63(18) . . ?
O2 Yb1 O5 93.11(18) . . ?
O6 Yb1 O5 89.01(17) . . ?
O7 Yb2 O8 102.4(2) . . ?
O7 Yb2 O10 94.82(19) . . ?
O8 Yb2 O10 96.2(2) . . ?
O7 Yb2 O9 92.3(2) . . ?
O8 Yb2 O9 90.9(2) . . ?
O10 Yb2 O9 168.7(2) . . ?
O7 Yb2 O11 162.7(2) . . ?
O8 Yb2 O11 94.9(2) . . ?
O10 Yb2 O11 82.26(19) . . ?
O9 Yb2 O11 88.4(2) . . ?
O7 Yb2 O12 95.5(2) . . ?
O8 Yb2 O12 162.1(2) . . ?
O10 Yb2 O12 83.2(2) . . ?
O9 Yb2 O12 87.4(2) . . ?
O11 Yb2 O12 67.3(2) . . ?
C1 O1 Yb1 152.8(5) . . ?
C7 O2 Yb1 150.4(5) . . ?
C24 O3 Yb1 153.3(5) . . ?
C30 O4 Yb1 152.0(5) . . ?
C47 O5 C50 107.9(6) . . ?
C47 O5 Yb1 136.0(5) . . ?
C50 O5 Yb1 116.0(4) . . ?
C51 O6 C54 108.2(5) . . ?
C51 O6 Yb1 135.7(5) . . ?
C54 O6 Yb1 116.1(4) . . ?
C55 O7 Yb2 151.3(5) . . ?
C61 O8 Yb2 144.4(5) . . ?
C78 O9 C81 108.5(7) . . ?
C78 O9 Yb2 132.8(6) . . ?
C81 O9 Yb2 118.6(5) . . ?
C82 O10 C85 108.4(6) . . ?
C82 O10 Yb2 125.3(4) . . ?
C85 O10 Yb2 126.2(5) . . ?
C88 O11 C86 112.7(7) . . ?
C88 O11 Yb2 126.5(5) . . ?
C86 O11 Yb2 119.7(6) . . ?
C89 O12 C87 113.7(8) . . ?
C89 O12 Yb2 134.0(6) . . ?
C87 O12 Yb2 112.3(6) . . ?
C90 O13 C93 109.1(13) . . ?
C94' O14 C94 40.4(17) . . ?
C94' O14 C97' 113(4) . . ?
C94 O14 C97' 73(4) . . ?
C94' O14 C97 121(3) . . ?
C94 O14 C97 97(3) . . ?
C97' O14 C97 54(4) . . ?
O1 C1 C6 120.0(7) . . ?
O1 C1 C2 119.8(6) . . ?
C6 C1 C2 120.2(7) . . ?
C3 C2 C1 116.6(7) . . ?
C3 C2 C14 120.9(7) . . ?
C1 C2 C14 122.6(7) . . ?
C4 C3 C2 123.7(7) . . ?
C4 C3 H3 118.1 . . ?
C2 C3 H3 118.1 . . ?
C3 C4 C5 118.0(7) . . ?
C3 C4 C18 120.9(7) . . ?
C5 C4 C18 121.1(7) . . ?
C6 C5 C4 121.5(7) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C1 119.9(7) . . ?
C5 C6 C13 119.6(7) . . ?
C1 C6 C13 120.5(6) . . ?
O2 C7 C12 120.4(6) . . ?
O2 C7 C8 122.0(7) . . ?
C12 C7 C8 117.6(7) . . ?
C9 C8 C7 119.1(7) . . ?
C9 C8 C19 119.5(7) . . ?
C7 C8 C19 121.4(7) . . ?
C8 C9 C10 122.6(7) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C11 C10 C9 117.4(7) . . ?
C11 C10 C23 122.2(8) . . ?
C9 C10 C23 120.4(8) . . ?
C12 C11 C10 122.6(8) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C11 C12 C7 120.5(7) . . ?
C11 C12 C13 118.7(7) . . ?
C7 C12 C13 120.9(7) . . ?
C12 C13 C6 115.6(6) . . ?
C12 C13 H13A 108.4 . . ?
C6 C13 H13A 108.4 . . ?
C12 C13 H13B 108.4 . . ?
C6 C13 H13B 108.4 . . ?
H13A C13 H13B 107.4 . . ?
C15 C14 C2 112.8(7) . . ?
C15 C14 C17 107.6(7) . . ?
C2 C14 C17 110.9(6) . . ?
C15 C14 C16 106.8(7) . . ?
C2 C14 C16 110.2(7) . . ?
C17 C14 C16 108.3(7) . . ?
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 . . ?
C22 C19 C21 109.5(7) . . ?
C22 C19 C8 110.3(7) . . ?
C21 C19 C8 109.5(7) . . ?
C22 C19 C20 107.1(7) . . ?
C21 C19 C20 107.3(7) . . ?
C8 C19 C20 113.1(7) . . ?
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 119.3(6) . . ?
O3 C24 C25 120.4(7) . . ?
C29 C24 C25 120.3(6) . . ?
C26 C25 C24 117.3(7) . . ?
C26 C25 C37 120.6(7) . . ?
C24 C25 C37 122.1(6) . . ?
C27 C26 C25 123.3(7) . . ?
C27 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C26 C27 C28 118.0(7) . . ?
C26 C27 C41 120.5(8) . . ?
C28 C27 C41 121.5(8) . . ?
C29 C28 C27 121.9(7) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C28 C29 C24 119.1(7) . . ?
C28 C29 C36 119.1(7) . . ?
C24 C29 C36 121.8(7) . . ?
O4 C30 C35 119.6(7) . . ?
O4 C30 C31 121.2(7) . . ?
C35 C30 C31 119.2(7) . . ?
C32 C31 C30 117.6(7) . . ?
C32 C31 C42 121.0(7) . . ?
C30 C31 C42 121.4(7) . . ?
C33 C32 C31 123.9(7) . . ?
C33 C32 H32 118.0 . . ?
C31 C32 H32 118.0 . . ?
C32 C33 C34 117.4(7) . . ?
C32 C33 C46 122.5(8) . . ?
C34 C33 C46 120.1(8) . . ?
C33 C34 C35 122.4(8) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C34 C35 C30 119.3(7) . . ?
C34 C35 C36 118.4(7) . . ?
C30 C35 C36 122.3(7) . . ?
C29 C36 C35 118.0(6) . . ?
C29 C36 H36A 107.8 . . ?
C35 C36 H36A 107.8 . . ?
C29 C36 H36B 107.8 . . ?
C35 C36 H36B 107.8 . . ?
H36A C36 H36B 107.1 . . ?
C38 C37 C39 108.2(7) . . ?
C38 C37 C25 113.2(7) . . ?
C39 C37 C25 111.3(7) . . ?
C38 C37 C40 105.5(7) . . ?
C39 C37 C40 109.4(8) . . ?
C25 C37 C40 109.1(7) . . ?
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 . . ?
C45 C42 C31 111.0(7) . . ?
C45 C42 C44 110.3(7) . . ?
C31 C42 C44 109.9(7) . . ?
C45 C42 C43 107.2(7) . . ?
C31 C42 C43 112.0(7) . . ?
C44 C42 C43 106.4(7) . . ?
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 106.2(7) . . ?
O5 C47 H47A 110.5 . . ?
C48 C47 H47A 110.5 . . ?
O5 C47 H47B 110.5 . . ?
C48 C47 H47B 110.5 . . ?
H47A C47 H47B 108.7 . . ?
C47 C48 C49 103.5(8) . . ?
C47 C48 H48A 111.1 . . ?
C49 C48 H48A 111.1 . . ?
C47 C48 H48B 111.1 . . ?
C49 C48 H48B 111.1 . . ?
H48A C48 H48B 109.0 . . ?
C50 C49 C48 104.6(7) . . ?
C50 C49 H49A 110.8 . . ?
C48 C49 H49A 110.8 . . ?
C50 C49 H49B 110.8 . . ?
C48 C49 H49B 110.8 . . ?
H49A C49 H49B 108.9 . . ?
O5 C50 C49 106.5(7) . . ?
O5 C50 H50A 110.4 . . ?
C49 C50 H50A 110.4 . . ?
O5 C50 H50B 110.4 . . ?
C49 C50 H50B 110.4 . . ?
H50A C50 H50B 108.6 . . ?
O6 C51 C52 104.1(6) . . ?
O6 C51 H51A 110.9 . . ?
C52 C51 H51A 110.9 . . ?
O6 C51 H51B 110.9 . . ?
C52 C51 H51B 110.9 . . ?
H51A C51 H51B 109.0 . . ?
C51 C52 C53 103.1(7) . . ?
C51 C52 H52A 111.1 . . ?
C53 C52 H52A 111.1 . . ?
C51 C52 H52B 111.1 . . ?
C53 C52 H52B 111.1 . . ?
H52A C52 H52B 109.1 . . ?
C54 C53 C52 104.1(7) . . ?
C54 C53 H53A 110.9 . . ?
C52 C53 H53A 110.9 . . ?
C54 C53 H53B 110.9 . . ?
C52 C53 H53B 110.9 . . ?
H53A C53 H53B 109.0 . . ?
O6 C54 C53 105.6(6) . . ?
O6 C54 H54A 110.6 . . ?
C53 C54 H54A 110.6 . . ?
O6 C54 H54B 110.6 . . ?
C53 C54 H54B 110.6 . . ?
H54A C54 H54B 108.8 . . ?
O7 C55 C60 118.6(7) . . ?
O7 C55 C56 120.7(8) . . ?
C60 C55 C56 120.7(7) . . ?
C57 C56 C55 116.2(8) . . ?
C57 C56 C68 122.2(7) . . ?
C55 C56 C68 121.6(7) . . ?
C58 C57 C56 124.3(8) . . ?
C58 C57 H57 117.8 . . ?
C56 C57 H57 117.8 . . ?
C57 C58 C59 116.9(8) . . ?
C57 C58 C72 120.6(8) . . ?
C59 C58 C72 122.5(9) . . ?
C58 C59 C60 123.3(8) . . ?
C58 C59 H59 118.4 . . ?
C60 C59 H59 118.4 . . ?
C59 C60 C55 118.5(7) . . ?
C59 C60 C67 120.2(7) . . ?
C55 C60 C67 121.2(7) . . ?
O8 C61 C62 121.4(7) . . ?
O8 C61 C66 118.1(7) . . ?
C62 C61 C66 120.5(7) . . ?
C63 C62 C61 117.7(8) . . ?
C63 C62 C73 120.2(8) . . ?
C61 C62 C73 122.1(7) . . ?
C62 C63 C64 123.1(9) . . ?
C62 C63 H63 118.5 . . ?
C64 C63 H63 118.5 . . ?
C65 C64 C63 117.2(8) . . ?
C65 C64 C77 121.8(9) . . ?
C63 C64 C77 121.0(9) . . ?
C64 C65 C66 123.7(9) . . ?
C64 C65 H65 118.1 . . ?
C66 C65 H65 118.2 . . ?
C65 C66 C61 117.7(8) . . ?
C65 C66 C67 119.4(8) . . ?
C61 C66 C67 122.9(7) . . ?
C66 C67 C60 114.3(6) . . ?
C66 C67 H67A 108.7 . . ?
C60 C67 H67A 108.7 . . ?
C66 C67 H67B 108.7 . . ?
C60 C67 H67B 108.7 . . ?
H67A C67 H67B 107.6 . . ?
C70 C68 C71 112.5(8) . . ?
C70 C68 C69 107.3(8) . . ?
C71 C68 C69 106.9(8) . . ?
C70 C68 C56 109.5(7) . . ?
C71 C68 C56 109.1(7) . . ?
C69 C68 C56 111.6(8) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C58 C72 H72A 109.5 . . ?
C58 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C58 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C76 C73 C62 110.8(8) . . ?
C76 C73 C74 106.5(8) . . ?
C62 C73 C74 112.7(8) . . ?
C76 C73 C75 112.0(8) . . ?
C62 C73 C75 108.9(7) . . ?
C74 C73 C75 105.8(8) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C64 C77 H77A 109.5 . . ?
C64 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C64 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O9 C78 C79 106.5(9) . . ?
O9 C78 H78A 110.4 . . ?
C79 C78 H78A 110.4 . . ?
O9 C78 H78B 110.4 . . ?
C79 C78 H78B 110.4 . . ?
H78A C78 H78B 108.6 . . ?
C78 C79 C80 103.7(9) . . ?
C78 C79 H79A 111.0 . . ?
C80 C79 H79A 111.0 . . ?
C78 C79 H79B 111.0 . . ?
C80 C79 H79B 111.0 . . ?
H79A C79 H79B 109.0 . . ?
C81 C80 C79 104.3(10) . . ?
C81 C80 H80A 110.9 . . ?
C79 C80 H80A 110.9 . . ?
C81 C80 H80B 110.9 . . ?
C79 C80 H80B 110.9 . . ?
H80A C80 H80B 108.9 . . ?
O9 C81 C80 103.9(9) . . ?
O9 C81 H81A 111.0 . . ?
C80 C81 H81A 111.0 . . ?
O9 C81 H81B 111.0 . . ?
C80 C81 H81B 111.0 . . ?
H81A C81 H81B 109.0 . . ?
O10 C82 C83 106.0(7) . . ?
O10 C82 H82A 110.5 . . ?
C83 C82 H82A 110.5 . . ?
O10 C82 H82B 110.5 . . ?
C83 C82 H82B 110.5 . . ?
H82A C82 H82B 108.7 . . ?
C84 C83 C82 106.2(8) . . ?
C84 C83 H83A 110.5 . . ?
C82 C83 H83A 110.5 . . ?
C84 C83 H83B 110.5 . . ?
C82 C83 H83B 110.5 . . ?
H83A C83 H83B 108.7 . . ?
C83 C84 C85 105.9(9) . . ?
C83 C84 H84A 110.6 . . ?
C85 C84 H84A 110.6 . . ?
C83 C84 H84B 110.6 . . ?
C85 C84 H84B 110.6 . . ?
H84A C84 H84B 108.7 . . ?
O10 C85 C84 104.9(8) . . ?
O10 C85 H85A 110.8 . . ?
C84 C85 H85A 110.8 . . ?
O10 C85 H85B 110.8 . . ?
C84 C85 H85B 110.8 . . ?
H85A C85 H85B 108.8 . . ?
O11 C86 C87 108.8(8) . . ?
O11 C86 H86A 109.9 . . ?
C87 C86 H86A 109.9 . . ?
O11 C86 H86B 109.9 . . ?
C87 C86 H86B 109.9 . . ?
H86A C86 H86B 108.3 . . ?
O12 C87 C86 108.3(9) . . ?
O12 C87 H87A 110.0 . . ?
C86 C87 H87A 110.0 . . ?
O12 C87 H87B 110.0 . . ?
C86 C87 H87B 110.0 . . ?
H87A C87 H87B 108.4 . . ?
O11 C88 H88A 109.5 . . ?
O11 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
O11 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O12 C89 H89A 109.5 . . ?
O12 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
O12 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O13 C90 C91 110.3(15) . . ?
O13 C90 H90A 109.6 . . ?
C91 C90 H90A 109.6 . . ?
O13 C90 H90B 109.6 . . ?
C91 C90 H90B 109.6 . . ?
H90A C90 H90B 108.1 . . ?
C90 C91 C92 102.9(14) . . ?
C90 C91 H91A 111.2 . . ?
C92 C91 H91A 111.2 . . ?
C90 C91 H91B 111.2 . . ?
C92 C91 H91B 111.2 . . ?
H91A C91 H91B 109.1 . . ?
C91 C92 C93 102.0(14) . . ?
C91 C92 H92A 111.4 . . ?
C93 C92 H92A 111.4 . . ?
C91 C92 H92B 111.4 . . ?
C93 C92 H92B 111.4 . . ?
H92A C92 H92B 109.2 . . ?
O13 C93 C92 107.5(14) . . ?
O13 C93 H93A 110.2 . . ?
C92 C93 H93A 110.2 . . ?
O13 C93 H93B 110.2 . . ?
C92 C93 H93B 110.2 . . ?
H93A C93 H93B 108.5 . . ?
O14 C94 C95 112(3) . . ?
O14 C94' C95' 87(2) . . ?
C94 C95 C96 109(2) . . ?
C96' C95' C94' 110(3) . . ?
C97 C96 C95 97(2) . . ?
C95' C96' C97' 102(3) . . ?
C96 C97 O14 117(3) . . ?
O14 C97' C96' 98(3) . . ?
C98 C98 C99 118.2(12) 3_575 . ?
C98 C98 H98A 107.7 3_575 . ?
C99 C98 H98A 107.7 . . ?
C98 C98 H98B 107.7 3_575 . ?
C99 C98 H98B 107.7 . . ?
H98A C98 H98B 107.1 . . ?
C98 C99 C100 116.1(10) . . ?
C98 C99 H99A 108.3 . . ?
C100 C99 H99A 108.3 . . ?
C98 C99 H99B 108.3 . . ?
C100 C99 H99B 108.3 . . ?
H99A C99 H99B 107.4 . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
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 O3 2.109(5) . ?
Yb1 O1 2.121(5) . ?
Yb1 O4 2.139(5) . ?
Yb1 O2 2.154(5) . ?
Yb1 O6 2.403(5) . ?
Yb1 O5 2.419(5) . ?
Yb2 O7 2.037(5) . ?
Yb2 O8 2.055(5) . ?
Yb2 O10 2.266(5) . ?
Yb2 O9 2.271(5) . ?
Yb2 O11 2.364(5) . ?
Yb2 O12 2.405(6) . ?
O1 C1 1.341(8) . ?
O2 C7 1.326(8) . ?
O3 C24 1.335(8) . ?
O4 C30 1.341(9) . ?
O5 C47 1.440(10) . ?
O5 C50 1.475(9) . ?
O6 C51 1.432(9) . ?
O6 C54 1.488(8) . ?
O7 C55 1.367(9) . ?
O8 C61 1.355(9) . ?
O9 C78 1.454(11) . ?
O9 C81 1.469(10) . ?
O10 C82 1.429(9) . ?
O10 C85 1.452(10) . ?
O11 C88 1.414(11) . ?
O11 C86 1.449(11) . ?
O12 C89 1.397(12) . ?
O12 C87 1.448(11) . ?
O13 C90 1.303(15) . ?
O13 C93 1.369(18) . ?
O14 C94' 1.420(18) . ?
O14 C94 1.458(18) . ?
O14 C97' 1.47(2) . ?
O14 C97 1.524(19) . ?
C1 C6 1.392(10) . ?
C1 C2 1.433(10) . ?
C2 C3 1.395(10) . ?
C2 C14 1.527(10) . ?
C3 C4 1.375(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(10) . ?
C4 C18 1.522(11) . ?
C5 C6 1.383(10) . ?
C5 H5 0.9500 . ?
C6 C13 1.527(10) . ?
C7 C12 1.419(11) . ?
C7 C8 1.431(10) . ?
C8 C9 1.391(11) . ?
C8 C19 1.534(11) . ?
C9 C10 1.395(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(11) . ?
C10 C23 1.523(11) . ?
C11 C12 1.373(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.510(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.525(11) . ?
C14 C17 1.538(11) . ?
C14 C16 1.539(11) . ?
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 C22 1.531(12) . ?
C19 C21 1.533(11) . ?
C19 C20 1.535(11) . ?
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 1.396(10) . ?
C24 C25 1.431(10) . ?
C25 C26 1.391(10) . ?
C25 C37 1.533(11) . ?
C26 C27 1.378(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(11) . ?
C27 C41 1.520(11) . ?
C28 C29 1.392(10) . ?
C28 H28 0.9500 . ?
C29 C36 1.505(10) . ?
C30 C35 1.410(11) . ?
C30 C31 1.429(10) . ?
C31 C32 1.391(10) . ?
C31 C42 1.525(11) . ?
C32 C33 1.371(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(11) . ?
C33 C46 1.530(11) . ?
C34 C35 1.389(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.510(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.530(11) . ?
C37 C39 1.531(12) . ?
C37 C40 1.552(12) . ?
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 C45 1.524(12) . ?
C42 C44 1.543(11) . ?
C42 C43 1.553(11) . ?
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 1.472(13) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.511(13) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.488(12) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.492(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.524(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.514(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C60 1.406(11) . ?
C55 C56 1.412(11) . ?
C56 C57 1.406(12) . ?
C56 C68 1.548(12) . ?
C57 C58 1.372(12) . ?
C57 H57 0.9500 . ?
C58 C59 1.372(11) . ?
C58 C72 1.504(12) . ?
C59 C60 1.382(11) . ?
C59 H59 0.9500 . ?
C60 C67 1.514(10) . ?
C61 C62 1.421(11) . ?
C61 C66 1.421(11) . ?
C62 C63 1.379(12) . ?
C62 C73 1.528(12) . ?
C63 C64 1.407(13) . ?
C63 H63 0.9500 . ?
C64 C65 1.372(13) . ?
C64 C77 1.515(13) . ?
C65 C66 1.383(11) . ?
C65 H65 0.9500 . ?
C66 C67 1.514(11) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C70 1.519(12) . ?
C68 C71 1.524(12) . ?
C68 C69 1.525(12) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C76 1.522(13) . ?
C73 C74 1.531(12) . ?
C73 C75 1.547(13) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.471(14) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.493(17) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.469(14) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.491(12) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.400(14) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.486(13) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.460(15) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.43(2) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.45(2) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.48(2) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.529(19) . ?
C94' C95' 1.515(19) . ?
C95 C96 1.549(19) . ?
C95' C96' 1.488(19) . ?
C96 C97 1.528(19) . ?
C96' C97' 1.51(2) . ?
C98 C98 1.47(2) 3_575 ?
C98 C99 1.483(14) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.516(15) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
