#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:16:34 +0100 (vie 25 de mar de 2016) $
#$Revision: 179746 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/42/7004264.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_7004264
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 H77 O6 Yb, 2(0.5(C6H14))'
_chemical_formula_sum            'C60 H91 O6 Yb'
_chemical_formula_weight         1081.37
_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_creation_method           SHELXL-97
_cell_angle_alpha                106.815(3)
_cell_angle_beta                 106.272(2)
_cell_angle_gamma                93.210(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4994(19)
_cell_length_b                   14.861(2)
_cell_length_c                   16.937(3)
_cell_measurement_reflns_used    11788
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     2858.6(8)
_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      223(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27901
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    1.682
_exptl_absorpt_correction_T_max  0.668
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1138
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.697
_refine_diff_density_min         -2.301
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         10375
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0455P)²+7.9800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                9725
_reflns_number_total             10375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804914a.txt
_cod_data_source_block           complex5
_cod_original_cell_volume        2858.5(8)
_cod_database_code               7004264
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
Yb1 Yb 0.915184(14) 0.202716(12) 0.244358(11) 0.02377(7) Uani 1 1 d . . .
O1 O 0.8877(2) 0.2205(2) 0.12395(18) 0.0288(6) Uani 1 1 d . . .
O2 O 0.8012(3) 0.0695(2) 0.20760(18) 0.0306(7) Uani 1 1 d . . .
O3 O 1.0581(2) 0.2743(2) 0.34582(18) 0.0292(6) Uani 1 1 d . . .
O4 O 0.8223(3) 0.1895(2) 0.34476(19) 0.0310(7) Uani 1 1 d D . .
H4A H 0.800(4) 0.1348(18) 0.315(3) 0.037 Uiso 1 1 d D . .
O5 O 1.0439(3) 0.1020(2) 0.20619(19) 0.0338(7) Uani 1 1 d . . .
O6 O 0.8506(3) 0.3510(2) 0.2809(2) 0.0377(8) Uani 1 1 d . . .
C1 C 0.8245(4) 0.2162(3) 0.0438(3) 0.0256(9) Uani 1 1 d . . .
C2 C 0.8675(4) 0.2590(3) -0.0076(3) 0.0296(9) Uani 1 1 d . . .
C3 C 0.7951(4) 0.2496(4) -0.0907(3) 0.0413(12) Uani 1 1 d . . .
H3 H 0.8224 0.2770 -0.1262 0.050 Uiso 1 1 calc R . .
C4 C 0.6858(4) 0.2023(4) -0.1230(3) 0.0461(13) Uani 1 1 d . . .
C5 C 0.6456(4) 0.1631(4) -0.0705(3) 0.0413(12) Uani 1 1 d . . .
H5 H 0.5708 0.1321 -0.0909 0.050 Uiso 1 1 calc R . .
C6 C 0.7130(4) 0.1684(3) 0.0119(3) 0.0295(9) Uani 1 1 d . . .
C7 C 0.7452(4) -0.0017(3) 0.1331(3) 0.0285(9) Uani 1 1 d . . .
C8 C 0.7454(4) -0.0985(3) 0.1288(3) 0.0296(9) Uani 1 1 d . . .
C9 C 0.6945(4) -0.1661(3) 0.0479(3) 0.0345(10) Uani 1 1 d . . .
H9 H 0.6950 -0.2307 0.0433 0.041 Uiso 1 1 calc R . .
C10 C 0.6426(4) -0.1432(4) -0.0266(3) 0.0371(11) Uani 1 1 d . . .
C11 C 0.6376(4) -0.0494(3) -0.0184(3) 0.0324(10) Uani 1 1 d . . .
H11 H 0.6004 -0.0328 -0.0675 0.039 Uiso 1 1 calc R . .
C12 C 0.6857(3) 0.0223(3) 0.0603(3) 0.0281(9) Uani 1 1 d . . .
C13 C 0.6650(4) 0.1236(3) 0.0664(3) 0.0301(9) Uani 1 1 d . . .
H13A H 0.5835 0.1242 0.0496 0.036 Uiso 1 1 calc R . .
H13B H 0.6968 0.1634 0.1272 0.036 Uiso 1 1 calc R . .
C14 C 0.9868(4) 0.3143(3) 0.0246(3) 0.0344(10) Uani 1 1 d . . .
C15 C 1.0133(5) 0.3552(4) -0.0426(4) 0.0508(14) Uani 1 1 d . . .
H15A H 1.0051 0.3038 -0.0955 0.076 Uiso 1 1 calc R . .
H15B H 1.0900 0.3884 -0.0196 0.076 Uiso 1 1 calc R . .
H15C H 0.9615 0.3991 -0.0550 0.076 Uiso 1 1 calc R . .
C16 C 1.0746(4) 0.2501(4) 0.0453(3) 0.0427(12) Uani 1 1 d . . .
H16A H 1.0636 0.2264 0.0906 0.064 Uiso 1 1 calc R . .
H16B H 1.1496 0.2862 0.0650 0.064 Uiso 1 1 calc R . .
H16C H 1.0665 0.1971 -0.0064 0.064 Uiso 1 1 calc R . .
C17 C 1.0007(5) 0.3993(4) 0.1066(3) 0.0435(12) Uani 1 1 d . . .
H17A H 0.9455 0.4405 0.0933 0.065 Uiso 1 1 calc R . .
H17B H 1.0760 0.4347 0.1260 0.065 Uiso 1 1 calc R . .
H17C H 0.9894 0.3761 0.1521 0.065 Uiso 1 1 calc R . .
C18 C 0.6122(6) 0.1957(6) -0.2132(4) 0.076(2) Uani 1 1 d . . .
H18A H 0.5764 0.1305 -0.2445 0.115 Uiso 1 1 calc R . .
H18B H 0.6584 0.2159 -0.2442 0.115 Uiso 1 1 calc R . .
H18C H 0.5548 0.2365 -0.2086 0.115 Uiso 1 1 calc R . .
C19 C 0.7961(4) -0.1283(3) 0.2095(3) 0.0374(11) Uani 1 1 d . . .
C20 C 0.7753(5) -0.2362(4) 0.1902(4) 0.0519(14) Uani 1 1 d . . .
H20A H 0.6950 -0.2590 0.1651 0.078 Uiso 1 1 calc R . .
H20B H 0.8037 -0.2513 0.2436 0.078 Uiso 1 1 calc R . .
H20C H 0.8139 -0.2668 0.1496 0.078 Uiso 1 1 calc R . .
C21 C 0.7416(6) -0.0846(4) 0.2801(4) 0.0559(15) Uani 1 1 d . . .
H21A H 0.7609 -0.0160 0.2999 0.084 Uiso 1 1 calc R . .
H21B H 0.7693 -0.1085 0.3285 0.084 Uiso 1 1 calc R . .
H21C H 0.6604 -0.1019 0.2563 0.084 Uiso 1 1 calc R . .
C22 C 0.9241(5) -0.0975(4) 0.2456(4) 0.0509(14) Uani 1 1 d . . .
H22A H 0.9588 -0.1291 0.2025 0.076 Uiso 1 1 calc R . .
H22B H 0.9537 -0.1148 0.2977 0.076 Uiso 1 1 calc R . .
H22C H 0.9409 -0.0292 0.2593 0.076 Uiso 1 1 calc R . .
C23 C 0.5923(5) -0.2209(4) -0.1131(3) 0.0529(14) Uani 1 1 d . . .
H23A H 0.5372 -0.2658 -0.1082 0.079 Uiso 1 1 calc R . .
H23B H 0.6517 -0.2537 -0.1295 0.079 Uiso 1 1 calc R . .
H23C H 0.5561 -0.1930 -0.1570 0.079 Uiso 1 1 calc R . .
C24 C 1.1442(3) 0.2935(3) 0.4196(3) 0.0254(9) Uani 1 1 d . . .
C25 C 1.2417(4) 0.3582(3) 0.4372(3) 0.0268(9) Uani 1 1 d . . .
C26 C 1.3276(4) 0.3723(3) 0.5152(3) 0.0323(10) Uani 1 1 d . . .
H26 H 1.3924 0.4160 0.5282 0.039 Uiso 1 1 calc R . .
C27 C 1.3223(4) 0.3254(4) 0.5741(3) 0.0358(11) Uani 1 1 d . . .
C28 C 1.2257(4) 0.2624(3) 0.5546(3) 0.0327(10) Uani 1 1 d . . .
H28 H 1.2207 0.2293 0.5934 0.039 Uiso 1 1 calc R . .
C29 C 1.1357(4) 0.2465(3) 0.4796(3) 0.0271(9) Uani 1 1 d . . .
C30 C 0.8310(4) 0.2125(3) 0.4324(3) 0.0281(9) Uani 1 1 d . . .
C31 C 0.7363(4) 0.2348(3) 0.4594(3) 0.0305(9) Uani 1 1 d . . .
C32 C 0.7540(4) 0.2639(3) 0.5482(3) 0.0354(10) Uani 1 1 d . . .
H32 H 0.6927 0.2798 0.5686 0.042 Uiso 1 1 calc R . .
C33 C 0.8587(4) 0.2705(3) 0.6086(3) 0.0364(11) Uani 1 1 d . . .
C34 C 0.9479(4) 0.2452(3) 0.5785(3) 0.0340(10) Uani 1 1 d . . .
H34 H 1.0188 0.2490 0.6185 0.041 Uiso 1 1 calc R . .
C35 C 0.9354(4) 0.2141(3) 0.4901(3) 0.0286(9) Uani 1 1 d . . .
C36 C 1.0330(4) 0.1754(3) 0.4604(3) 0.0311(10) Uani 1 1 d . . .
H36A H 1.0570 0.1268 0.4874 0.037 Uiso 1 1 calc R . .
H36B H 1.0047 0.1437 0.3975 0.037 Uiso 1 1 calc R . .
C37 C 1.2543(4) 0.4095(3) 0.3730(3) 0.0324(10) Uani 1 1 d . . .
C38 C 1.3665(4) 0.4762(4) 0.4064(3) 0.0454(12) Uani 1 1 d . . .
H38A H 1.3723 0.5223 0.4619 0.068 Uiso 1 1 calc R . .
H38B H 1.3700 0.5090 0.3651 0.068 Uiso 1 1 calc R . .
H38C H 1.4282 0.4394 0.4135 0.068 Uiso 1 1 calc R . .
C39 C 1.2514(4) 0.3389(4) 0.2860(3) 0.0439(12) Uani 1 1 d . . .
H39A H 1.3144 0.3036 0.2948 0.066 Uiso 1 1 calc R . .
H39B H 1.2568 0.3732 0.2461 0.066 Uiso 1 1 calc R . .
H39C H 1.1813 0.2950 0.2619 0.066 Uiso 1 1 calc R . .
C40 C 1.1602(4) 0.4703(4) 0.3571(4) 0.0430(12) Uani 1 1 d . . .
H40A H 1.0881 0.4293 0.3285 0.064 Uiso 1 1 calc R . .
H40B H 1.1736 0.5065 0.3205 0.064 Uiso 1 1 calc R . .
H40C H 1.1595 0.5136 0.4121 0.064 Uiso 1 1 calc R . .
C41 C 1.4197(5) 0.3394(5) 0.6551(4) 0.0589(16) Uani 1 1 d . . .
H41A H 1.3920 0.3242 0.6985 0.088 Uiso 1 1 calc R . .
H41B H 1.4559 0.4050 0.6775 0.088 Uiso 1 1 calc R . .
H41C H 1.4738 0.2979 0.6415 0.088 Uiso 1 1 calc R . .
C42 C 0.6171(4) 0.2261(3) 0.3950(3) 0.0340(10) Uani 1 1 d . . .
C43 C 0.5279(4) 0.2408(4) 0.4420(4) 0.0462(13) Uani 1 1 d . . .
H43A H 0.4542 0.2331 0.4000 0.069 Uiso 1 1 calc R . .
H43B H 0.5450 0.3044 0.4835 0.069 Uiso 1 1 calc R . .
H43C H 0.5280 0.1944 0.4721 0.069 Uiso 1 1 calc R . .
C44 C 0.5809(4) 0.1273(4) 0.3259(4) 0.0488(13) Uani 1 1 d . . .
H44A H 0.5992 0.0788 0.3533 0.073 Uiso 1 1 calc R . .
H44B H 0.6204 0.1230 0.2834 0.073 Uiso 1 1 calc R . .
H44C H 0.5003 0.1179 0.2973 0.073 Uiso 1 1 calc R . .
C45 C 0.6146(4) 0.3024(4) 0.3501(3) 0.0405(11) Uani 1 1 d . . .
H45A H 0.6658 0.2920 0.3157 0.061 Uiso 1 1 calc R . .
H45B H 0.6377 0.3648 0.3936 0.061 Uiso 1 1 calc R . .
H45C H 0.5388 0.2986 0.3127 0.061 Uiso 1 1 calc R . .
C46 C 0.8730(5) 0.3016(5) 0.7048(3) 0.0536(15) Uani 1 1 d . . .
H46A H 0.8777 0.2466 0.7249 0.080 Uiso 1 1 calc R . .
H46B H 0.8088 0.3312 0.7152 0.080 Uiso 1 1 calc R . .
H46C H 0.9414 0.3469 0.7360 0.080 Uiso 1 1 calc R . .
C47 C 1.1502(5) 0.0897(5) 0.2614(4) 0.0596(8) Uani 1 1 d D . .
H47A H 1.1369 0.0549 0.2997 0.072 Uiso 1 1 calc R . .
H47B H 1.1953 0.1516 0.2973 0.072 Uiso 1 1 calc R . .
C48 C 1.2087(5) 0.0355(5) 0.2035(4) 0.0596(8) Uani 1 1 d D . .
H48A H 1.2255 -0.0230 0.2169 0.072 Uiso 1 1 calc R . .
H48B H 1.2799 0.0733 0.2113 0.072 Uiso 1 1 calc R . .
C49 C 1.1343(5) 0.0122(5) 0.1127(4) 0.0596(8) Uani 1 1 d D . .
H49A H 1.1283 -0.0555 0.0813 0.072 Uiso 1 1 calc R . .
H49B H 1.1640 0.0495 0.0823 0.072 Uiso 1 1 calc R . .
C50 C 1.0224(5) 0.0365(5) 0.1190(4) 0.0596(8) Uani 1 1 d . . .
H50A H 0.9881 0.0667 0.0756 0.072 Uiso 1 1 calc R . .
H50B H 0.9714 -0.0207 0.1098 0.072 Uiso 1 1 calc R . .
C51 C 0.7822(7) 0.3962(4) 0.2236(5) 0.0709(10) Uani 1 1 d . . .
H51A H 0.7017 0.3778 0.2133 0.085 Uiso 1 1 calc R . .
H51B H 0.7972 0.3795 0.1677 0.085 Uiso 1 1 calc R . .
C52 C 0.8181(7) 0.5004(4) 0.2720(4) 0.0709(10) Uani 1 1 d D . .
H52A H 0.8720 0.5269 0.2493 0.085 Uiso 1 1 calc R . .
H52B H 0.7525 0.5339 0.2644 0.085 Uiso 1 1 calc R . .
C53 C 0.8703(7) 0.5132(4) 0.3643(4) 0.0709(10) Uani 1 1 d D . .
H53A H 0.8220 0.5426 0.3980 0.085 Uiso 1 1 calc R . .
H53B H 0.9437 0.5538 0.3864 0.085 Uiso 1 1 calc R . .
C54 C 0.8842(7) 0.4163(4) 0.3705(5) 0.0709(10) Uani 1 1 d . . .
H54A H 0.9627 0.4142 0.4010 0.085 Uiso 1 1 calc R . .
H54B H 0.8362 0.3986 0.4022 0.085 Uiso 1 1 calc R . .
C55 C 0.5543(6) -0.0099(7) 0.4927(6) 0.102(3) Uiso 1 1 d D . .
H55A H 0.5618 0.0163 0.4473 0.122 Uiso 1 1 calc R . .
H55B H 0.5496 -0.0790 0.4694 0.122 Uiso 1 1 calc R . .
C56 C 0.6600(10) 0.0257(9) 0.5668(8) 0.141(4) Uiso 1 1 d D . .
H56A H 0.6574 -0.0054 0.6102 0.170 Uiso 1 1 calc R . .
H56B H 0.6631 0.0941 0.5939 0.170 Uiso 1 1 calc R . .
C57 C 0.7655(7) 0.0095(6) 0.5433(6) 0.091(2) Uiso 1 1 d . . .
H57A H 0.7656 -0.0582 0.5195 0.136 Uiso 1 1 calc R . .
H57B H 0.8303 0.0363 0.5947 0.136 Uiso 1 1 calc R . .
H57C H 0.7691 0.0399 0.5004 0.136 Uiso 1 1 calc R . .
C58 C 0.668(5) 0.488(5) 0.883(4) 0.255(10) Uiso 0.50 1 d PD . .
C59 C 0.637(4) 0.493(5) 0.965(3) 0.255(10) Uiso 0.50 1 d PD . .
C60 C 0.512(4) 0.497(4) 0.939(3) 0.255(10) Uiso 0.50 1 d PD . .
C61 C 0.477(5) 0.476(4) 1.013(4) 0.255(10) Uiso 0.50 1 d PD . .
C62 C 0.387(4) 0.540(4) 1.017(3) 0.255(10) Uiso 0.50 1 d PD . .
C63 C 0.362(6) 0.523(5) 1.096(4) 0.255(10) Uiso 0.50 1 d PD . .
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
O1 Yb1 O3 120.33(12) . . ?
O1 Yb1 O2 99.84(11) . . ?
O3 Yb1 O2 135.97(11) . . ?
O1 Yb1 O5 85.97(11) . . ?
O3 Yb1 O5 81.54(11) . . ?
O2 Yb1 O5 84.29(11) . . ?
O1 Yb1 O4 142.26(11) . . ?
O3 Yb1 O4 89.87(11) . . ?
O2 Yb1 O4 64.13(10) . . ?
O5 Yb1 O4 123.12(11) . . ?
O1 Yb1 O6 84.10(11) . . ?
O3 Yb1 O6 83.11(12) . . ?
O2 Yb1 O6 120.80(12) . . ?
O5 Yb1 O6 154.25(12) . . ?
O4 Yb1 O6 77.26(11) . . ?
O1 Yb1 H4A 135.3(11) . . ?
O3 Yb1 H4A 103.4(10) . . ?
O2 Yb1 H4A 45.1(6) . . ?
O5 Yb1 H4A 111.0(10) . . ?
O4 Yb1 H4A 19.2(5) . . ?
O6 Yb1 H4A 92.6(9) . . ?
C1 O1 Yb1 154.7(3) . . ?
C7 O2 Yb1 136.8(3) . . ?
C24 O3 Yb1 159.8(3) . . ?
C30 O4 Yb1 145.3(3) . . ?
C30 O4 H4A 118(4) . . ?
Yb1 O4 H4A 87(4) . . ?
C47 O5 C50 109.0(4) . . ?
C47 O5 Yb1 128.5(3) . . ?
C50 O5 Yb1 122.5(3) . . ?
C51 O6 C54 109.0(4) . . ?
C51 O6 Yb1 128.5(3) . . ?
C54 O6 Yb1 122.3(3) . . ?
O1 C1 C6 118.5(4) . . ?
O1 C1 C2 121.4(4) . . ?
C6 C1 C2 120.1(4) . . ?
C3 C2 C1 117.0(4) . . ?
C3 C2 C14 120.6(4) . . ?
C1 C2 C14 122.4(4) . . ?
C4 C3 C2 123.5(5) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C5 C4 C3 118.1(4) . . ?
C5 C4 C18 121.4(5) . . ?
C3 C4 C18 120.5(5) . . ?
C4 C5 C6 121.5(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.8(4) . . ?
C5 C6 C13 119.4(4) . . ?
C1 C6 C13 120.8(4) . . ?
O2 C7 C12 118.7(4) . . ?
O2 C7 C8 121.0(4) . . ?
C12 C7 C8 120.3(4) . . ?
C9 C8 C7 116.8(4) . . ?
C9 C8 C19 121.0(4) . . ?
C7 C8 C19 122.2(4) . . ?
C8 C9 C10 123.4(4) . . ?
C8 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
C11 C10 C9 117.8(4) . . ?
C11 C10 C23 121.9(5) . . ?
C9 C10 C23 120.3(5) . . ?
C10 C11 C12 122.1(4) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C7 119.1(4) . . ?
C11 C12 C13 118.8(4) . . ?
C7 C12 C13 121.9(4) . . ?
C6 C13 C12 116.1(4) . . ?
C6 C13 H13A 108.3 . . ?
C12 C13 H13A 108.3 . . ?
C6 C13 H13B 108.3 . . ?
C12 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C16 C14 C2 110.7(4) . . ?
C16 C14 C15 107.2(4) . . ?
C2 C14 C15 112.6(4) . . ?
C16 C14 C17 109.4(4) . . ?
C2 C14 C17 109.9(4) . . ?
C15 C14 C17 106.9(4) . . ?
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 . . ?
C20 C19 C22 106.9(4) . . ?
C20 C19 C8 112.4(4) . . ?
C22 C19 C8 111.0(4) . . ?
C20 C19 C21 106.4(4) . . ?
C22 C19 C21 109.7(5) . . ?
C8 C19 C21 110.3(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C23 H23A 109.5 . . ?
C10 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C10 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C24 C29 118.2(4) . . ?
O3 C24 C25 121.5(4) . . ?
C29 C24 C25 120.3(4) . . ?
C26 C25 C24 117.2(4) . . ?
C26 C25 C37 121.2(4) . . ?
C24 C25 C37 121.6(4) . . ?
C27 C26 C25 123.6(4) . . ?
C27 C26 H26 118.2 . . ?
C25 C26 H26 118.2 . . ?
C28 C27 C26 117.5(4) . . ?
C28 C27 C41 120.9(5) . . ?
C26 C27 C41 121.6(5) . . ?
C27 C28 C29 122.1(4) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C28 C29 C24 119.2(4) . . ?
C28 C29 C36 120.1(4) . . ?
C24 C29 C36 120.6(4) . . ?
C35 C30 O4 117.5(4) . . ?
C35 C30 C31 122.6(4) . . ?
O4 C30 C31 119.8(4) . . ?
C32 C31 C30 116.3(4) . . ?
C32 C31 C42 120.7(4) . . ?
C30 C31 C42 123.0(4) . . ?
C31 C32 C33 122.9(4) . . ?
C31 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
C34 C33 C32 118.4(4) . . ?
C34 C33 C46 120.9(5) . . ?
C32 C33 C46 120.7(4) . . ?
C33 C34 C35 121.5(4) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C30 C35 C34 118.1(4) . . ?
C30 C35 C36 122.7(4) . . ?
C34 C35 C36 119.0(4) . . ?
C29 C36 C35 116.9(4) . . ?
C29 C36 H36A 108.1 . . ?
C35 C36 H36A 108.1 . . ?
C29 C36 H36B 108.1 . . ?
C35 C36 H36B 108.1 . . ?
H36A C36 H36B 107.3 . . ?
C38 C37 C39 106.4(4) . . ?
C38 C37 C25 112.0(4) . . ?
C39 C37 C25 111.4(4) . . ?
C38 C37 C40 107.1(4) . . ?
C39 C37 C40 108.9(4) . . ?
C25 C37 C40 110.8(4) . . ?
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 . . ?
C43 C42 C45 107.2(4) . . ?
C43 C42 C44 107.0(4) . . ?
C45 C42 C44 109.3(4) . . ?
C43 C42 C31 111.3(4) . . ?
C45 C42 C31 110.2(4) . . ?
C44 C42 C31 111.7(4) . . ?
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 106.6(4) . . ?
O5 C47 H47A 110.4 . . ?
C48 C47 H47A 110.4 . . ?
O5 C47 H47B 110.4 . . ?
C48 C47 H47B 110.4 . . ?
H47A C47 H47B 108.6 . . ?
C47 C48 C49 108.2(5) . . ?
C47 C48 H48A 110.1 . . ?
C49 C48 H48A 110.1 . . ?
C47 C48 H48B 110.1 . . ?
C49 C48 H48B 110.1 . . ?
H48A C48 H48B 108.4 . . ?
C48 C49 C50 105.8(5) . . ?
C48 C49 H49A 110.6 . . ?
C50 C49 H49A 110.6 . . ?
C48 C49 H49B 110.6 . . ?
C50 C49 H49B 110.6 . . ?
H49A C49 H49B 108.7 . . ?
O5 C50 C49 105.8(4) . . ?
O5 C50 H50A 110.6 . . ?
C49 C50 H50A 110.6 . . ?
O5 C50 H50B 110.6 . . ?
C49 C50 H50B 110.6 . . ?
H50A C50 H50B 108.7 . . ?
O6 C51 C52 103.6(6) . . ?
O6 C51 H51A 111.0 . . ?
C52 C51 H51A 111.0 . . ?
O6 C51 H51B 111.0 . . ?
C52 C51 H51B 111.0 . . ?
H51A C51 H51B 109.0 . . ?
C53 C52 C51 109.0(6) . . ?
C53 C52 H52A 109.9 . . ?
C51 C52 H52A 109.9 . . ?
C53 C52 H52B 109.9 . . ?
C51 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
C52 C53 C54 106.1(6) . . ?
C52 C53 H53A 110.5 . . ?
C54 C53 H53A 110.5 . . ?
C52 C53 H53B 110.5 . . ?
C54 C53 H53B 110.5 . . ?
H53A C53 H53B 108.7 . . ?
O6 C54 C53 106.5(5) . . ?
O6 C54 H54A 110.4 . . ?
C53 C54 H54A 110.4 . . ?
O6 C54 H54B 110.4 . . ?
C53 C54 H54B 110.4 . . ?
H54A C54 H54B 108.6 . . ?
C55 C55 C56 119.1(11) 2_656 . ?
C55 C55 H55A 107.5 2_656 . ?
C56 C55 H55A 107.5 . . ?
C55 C55 H55B 107.5 2_656 . ?
C56 C55 H55B 107.5 . . ?
H55A C55 H55B 107.0 . . ?
C55 C56 C57 114.6(9) . . ?
C55 C56 H56A 108.6 . . ?
C57 C56 H56A 108.6 . . ?
C55 C56 H56B 108.6 . . ?
C57 C56 H56B 108.6 . . ?
H56A C56 H56B 107.6 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C63 C58 C59 24(10) 2_667 . ?
C62 C59 C63 126(10) 2_667 2_667 ?
C62 C59 C60 75(7) 2_667 . ?
C63 C59 C60 93(6) 2_667 . ?
C62 C59 C58 138(10) 2_667 . ?
C63 C59 C58 15(7) 2_667 . ?
C60 C59 C58 104(4) . . ?
C62 C59 C61 68(6) 2_667 2_667 ?
C63 C59 C61 119(7) 2_667 2_667 ?
C60 C59 C61 28(3) . 2_667 ?
C58 C59 C61 128(5) . 2_667 ?
C61 C60 C62 77(6) 2_667 2_667 ?
C61 C60 C59 85(7) 2_667 . ?
C62 C60 C59 28(3) 2_667 . ?
C61 C60 C61 45(8) 2_667 . ?
C62 C60 C61 78(4) 2_667 . ?
C59 C60 C61 103(4) . . ?
C61 C60 C63 115(8) 2_667 2_667 ?
C62 C60 C63 53(3) 2_667 2_667 ?
C59 C60 C63 32(3) . 2_667 ?
C61 C60 C63 132(4) . 2_667 ?
C60 C61 C61 106(10) 2_667 2_667 ?
C60 C61 C62 74(6) 2_667 . ?
C61 C61 C62 92(6) 2_667 . ?
C60 C61 C60 135(8) 2_667 . ?
C61 C61 C60 29(5) 2_667 . ?
C62 C61 C60 99(3) . . ?
C60 C61 C59 67(6) 2_667 2_667 ?
C61 C61 C59 118(7) 2_667 2_667 ?
C62 C61 C59 27(4) . 2_667 ?
C60 C61 C59 123(4) . 2_667 ?
C60 C61 C62 112(8) 2_667 2_667 ?
C61 C61 C62 52(4) 2_667 2_667 ?
C62 C61 C62 144(4) . 2_667 ?
C60 C61 C62 50(3) . 2_667 ?
C59 C61 C62 170(5) 2_667 2_667 ?
C59 C62 C60 77(6) 2_667 2_667 ?
C59 C62 C61 86(8) 2_667 . ?
C60 C62 C61 29(4) 2_667 . ?
C59 C62 C63 32(7) 2_667 . ?
C60 C62 C63 75(4) 2_667 . ?
C61 C62 C63 97(4) . . ?
C59 C62 C61 122(9) 2_667 2_667 ?
C60 C62 C61 52(3) 2_667 2_667 ?
C61 C62 C61 36(4) . 2_667 ?
C63 C62 C61 127(5) . 2_667 ?
C58 C63 C59 140(10) 2_667 2_667 ?
C58 C63 C62 157(10) 2_667 . ?
C59 C63 C62 23(6) 2_667 . ?
C58 C63 C60 146(10) 2_667 2_667 ?
C59 C63 C60 55(4) 2_667 2_667 ?
C62 C63 C60 52(3) . 2_667 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O1 2.068(3) . ?
Yb1 O3 2.070(3) . ?
Yb1 O2 2.193(3) . ?
Yb1 O5 2.353(3) . ?
Yb1 O4 2.356(3) . ?
Yb1 O6 2.362(3) . ?
Yb1 H4A 2.45(5) . ?
O1 C1 1.347(5) . ?
O2 C7 1.360(5) . ?
O3 C24 1.345(5) . ?
O4 C30 1.394(5) . ?
O4 H4A 0.81(2) . ?
O5 C47 1.450(6) . ?
O5 C50 1.454(6) . ?
O6 C51 1.451(7) . ?
O6 C54 1.472(7) . ?
C1 C6 1.409(6) . ?
C1 C2 1.413(6) . ?
C2 C3 1.407(6) . ?
C2 C14 1.531(6) . ?
C3 C4 1.383(7) . ?
C3 H3 0.9400 . ?
C4 C5 1.378(7) . ?
C4 C18 1.518(7) . ?
C5 C6 1.391(6) . ?
C5 H5 0.9400 . ?
C6 C13 1.509(6) . ?
C7 C12 1.404(6) . ?
C7 C8 1.419(6) . ?
C8 C9 1.391(6) . ?
C8 C19 1.537(6) . ?
C9 C10 1.395(7) . ?
C9 H9 0.9400 . ?
C10 C11 1.367(7) . ?
C10 C23 1.516(6) . ?
C11 C12 1.389(6) . ?
C11 H11 0.9400 . ?
C12 C13 1.520(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 C16 1.527(7) . ?
C14 C15 1.536(7) . ?
C14 C17 1.543(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 C20 1.532(7) . ?
C19 C22 1.533(7) . ?
C19 C21 1.540(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 C29 1.413(6) . ?
C24 C25 1.413(6) . ?
C25 C26 1.400(6) . ?
C25 C37 1.534(6) . ?
C26 C27 1.386(7) . ?
C26 H26 0.9400 . ?
C27 C28 1.384(7) . ?
C27 C41 1.510(7) . ?
C28 C29 1.389(6) . ?
C28 H28 0.9400 . ?
C29 C36 1.511(6) . ?
C30 C35 1.389(6) . ?
C30 C31 1.407(6) . ?
C31 C32 1.387(6) . ?
C31 C42 1.554(6) . ?
C32 C33 1.395(7) . ?
C32 H32 0.9400 . ?
C33 C34 1.378(7) . ?
C33 C46 1.514(6) . ?
C34 C35 1.393(6) . ?
C34 H34 0.9400 . ?
C35 C36 1.525(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 C38 1.531(6) . ?
C37 C39 1.532(6) . ?
C37 C40 1.534(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 C43 1.532(7) . ?
C42 C45 1.535(7) . ?
C42 C44 1.538(7) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C47 C48 1.469(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C48 C49 1.484(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C49 C50 1.490(8) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C51 C52 1.500(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C52 C53 1.465(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C53 C54 1.490(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C55 C55 1.477(13) 2_656 ?
C55 C56 1.486(11) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C56 C57 1.493(13) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C58 C63 0.63(9) 2_667 ?
C58 C59 1.53(2) . ?
C59 C62 0.73(9) 2_667 ?
C59 C63 0.99(8) 2_667 ?
C59 C60 1.51(2) . ?
C59 C61 1.63(9) 2_667 ?
C60 C61 0.77(9) 2_667 ?
C60 C62 1.50(8) 2_667 ?
C60 C61 1.533(19) . ?
C60 C63 1.85(8) 2_667 ?
C61 C60 0.77(9) 2_667 ?
C61 C61 1.13(11) 2_667 ?
C61 C62 1.52(2) . ?
C61 C59 1.63(9) 2_667 ?
C61 C62 1.92(9) 2_667 ?
C62 C59 0.73(9) 2_667 ?
C62 C60 1.50(8) 2_667 ?
C62 C63 1.53(2) . ?
C62 C61 1.92(9) 2_667 ?
C63 C58 0.63(9) 2_667 ?
C63 C59 0.99(8) 2_667 ?
C63 C60 1.85(8) 2_667 ?
