#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:36:07 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261544 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/74/7127457.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_7127457
loop_
_publ_author_name
'Katzenmayer, Markus M.'
'Wolf, Benjamin M.'
'Mortis, Alexandros'
'Maichle-Mössmer, Cäcilia'
'Anwander, Reiner'
_publ_section_title
;
 Polymeric dimethylytterbium and the terminal methyl complex
 (Tp<sup>tBu,Me</sup>)Yb(CH₃)(thf).
;
_journal_issue                   2
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              243
_journal_page_last               246
_journal_paper_doi               10.1039/d0cc06981g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C38 H90 O8 Yb8'
_chemical_formula_weight         2059.41
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-10-20 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                109.5700(10)
_cell_angle_beta                 111.8730(10)
_cell_angle_gamma                97.5130(10)
_cell_formula_units_Z            1
_cell_length_a                   11.0309(12)
_cell_length_b                   12.0062(13)
_cell_length_c                   12.2428(14)
_cell_measurement_reflns_used    6401
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.685
_cell_measurement_theta_min      2.702
_cell_volume                     1355.9(3)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36789
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.782
_diffrn_reflns_theta_min         2.701
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    13.685
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.522
_exptl_crystal_description       needle
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.018
_refine_diff_density_max         3.352
_refine_diff_density_min         -1.519
_refine_diff_density_rms         0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         7010
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0368P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0910
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5255
_reflns_number_total             7010
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc06981g2.cif
_cod_data_source_block           4_mo_MK52_0mfinal
_cod_depositor_comments
'Adding full bibliography for 7127457--7127460.cif.'
_cod_database_code               7127457
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.372
_shelx_estimated_absorpt_t_max   0.791
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3730(10) 0.2675(9) 0.5475(10) 0.039(2) Uani 1 1 d D . . . .
C2 C 0.3886(9) 0.3273(8) 0.8544(8) 0.0315(18) Uani 1 1 d . . . . .
C3 C 0.0724(11) 0.3884(9) 0.7835(11) 0.040(2) Uani 1 1 d . . . . .
C4 C -0.0154(9) 0.2884(8) 0.4236(8) 0.038(2) Uani 1 1 d . . . . .
H4A H -0.0311 0.3438 0.4932 0.057 Uiso 1 1 calc R U . . .
H4B H -0.0752 0.2884 0.3410 0.057 Uiso 1 1 calc R U . . .
H4C H 0.0802 0.3169 0.4415 0.057 Uiso 1 1 calc R U . . .
C5 C 0.0305(9) 0.0031(8) 0.2539(9) 0.0291(18) Uani 1 1 d . . . . .
C6 C -0.2905(8) -0.0282(9) 0.1887(8) 0.033(2) Uani 1 1 d . . . . .
C7 C -0.2373(8) 0.1082(8) 0.5010(8) 0.0323(19) Uani 1 1 d . . . . .
H7A H -0.3280 0.0871 0.4298 0.07(3) Uiso 1 1 calc R . . . .
H7B H -0.2103 0.1951 0.5612 0.13(6) Uiso 1 1 calc R . . . .
H7C H -0.2400 0.0555 0.5468 0.11(5) Uiso 1 1 calc R . . . .
C8 C 0.3384(9) 0.5877(7) 0.6027(8) 0.0338(19) Uani 1 1 d . . . . .
H8A H 0.2565 0.5787 0.5263 0.041 Uiso 1 1 calc R U . . .
H8B H 0.3942 0.5387 0.5724 0.041 Uiso 1 1 calc R U . . .
C9 C 0.4206(10) 0.7220(8) 0.6831(9) 0.040(2) Uani 1 1 d . . . . .
H9A H 0.5029 0.7402 0.6699 0.048 Uiso 1 1 calc R U . . .
H9B H 0.3651 0.7767 0.6611 0.048 Uiso 1 1 calc R U . . .
C10 C 0.4591(10) 0.7381(8) 0.8205(9) 0.043(2) Uani 1 1 d . . . . .
H10A H 0.5444 0.7165 0.8566 0.051 Uiso 1 1 calc R U . . .
H10B H 0.4705 0.8239 0.8770 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3392(9) 0.6492(7) 0.8058(8) 0.0335(19) Uani 1 1 d . . . . .
H11A H 0.3655 0.6238 0.8785 0.040 Uiso 1 1 calc R U . . .
H11B H 0.2641 0.6868 0.8031 0.040 Uiso 1 1 calc R U . . .
C12 C 0.6922(8) 0.2360(8) 0.7988(9) 0.037(2) Uani 1 1 d . . . . .
H12A H 0.6586 0.3095 0.8152 0.044 Uiso 1 1 calc R U . . .
H12B H 0.7324 0.2328 0.7382 0.044 Uiso 1 1 calc R U . . .
C13 C 0.7973(9) 0.2422(8) 0.9241(9) 0.041(2) Uani 1 1 d . . . . .
H13A H 0.8058 0.3142 0.9989 0.049 Uiso 1 1 calc R U . . .
H13B H 0.8877 0.2488 0.9241 0.049 Uiso 1 1 calc R U . . .
C14 C 0.7438(10) 0.1212(9) 0.9298(9) 0.047(2) Uani 1 1 d . . . . .
H14A H 0.8181 0.0841 0.9583 0.056 Uiso 1 1 calc R U . . .
H14B H 0.7008 0.1345 0.9892 0.056 Uiso 1 1 calc R U . . .
C15 C 0.6403(9) 0.0413(8) 0.7923(9) 0.039(2) Uani 1 1 d . . . . .
H15A H 0.6842 -0.0017 0.7405 0.047 Uiso 1 1 calc R U . . .
H15B H 0.5688 -0.0209 0.7887 0.047 Uiso 1 1 calc R U . . .
C16 C 0.2219(12) 0.4229(9) 1.1116(9) 0.051(3) Uani 1 1 d . . . . .
H16A H 0.1478 0.4572 1.0744 0.061 Uiso 1 1 calc R U . . .
H16B H 0.3059 0.4648 1.1124 0.061 Uiso 1 1 calc R U . . .
C17 C 0.2461(12) 0.4408(10) 1.2469(9) 0.055(3) Uani 1 1 d . . . . .
H17A H 0.3417 0.4465 1.3001 0.066 Uiso 1 1 calc R U . . .
H17B H 0.2246 0.5157 1.2905 0.066 Uiso 1 1 calc R U . . .
C18 C 0.1486(12) 0.3259(10) 1.2217(10) 0.058(3) Uani 1 1 d . . . . .
H18A H 0.0545 0.3330 1.1954 0.070 Uiso 1 1 calc R U . . .
H18B H 0.1763 0.3077 1.2991 0.070 Uiso 1 1 calc R U . . .
C19 C 0.1591(9) 0.2283(9) 1.1124(8) 0.040(2) Uani 1 1 d . . . . .
H19A H 0.2355 0.1951 1.1465 0.048 Uiso 1 1 calc R U . . .
H19B H 0.0733 0.1592 1.0593 0.048 Uiso 1 1 calc R U . . .
H11 H 0.465(4) 0.322(7) 0.593(8) 0.048 Uiso 1 1 d D U . . .
H12 H 0.350(12) 0.249(11) 0.462(12) 0.09(4) Uiso 1 1 d . . . . .
H13 H 0.225(14) 0.304(13) 0.621(14) 0.104 Uiso 1 1 d . U . . .
H21 H 0.386(7) 0.358(7) 0.947(7) 0.021(19) Uiso 1 1 d . . . . .
H22 H 0.420(8) 0.395(7) 0.849(7) 0.025 Uiso 1 1 d . U . . .
H23 H 0.463(7) 0.289(6) 0.873(7) 0.014(18) Uiso 1 1 d . . . . .
H31 H 0.038(8) 0.411(7) 0.715(8) 0.03(2) Uiso 1 1 d . . . . .
H32 H 0.122(14) 0.468(13) 0.849(14) 0.11(5) Uiso 1 1 d . . . . .
H33 H -0.002(16) 0.376(13) 0.798(14) 0.129 Uiso 1 1 d . U . . .
H51 H -0.001(7) 0.003(6) 0.172(7) 0.011(17) Uiso 1 1 d . . . . .
H52 H 0.076(8) -0.053(7) 0.223(8) 0.03(2) Uiso 1 1 d . . . . .
H53 H 0.116(9) 0.074(8) 0.320(8) 0.034 Uiso 1 1 d . U . . .
H61 H -0.389(9) -0.050(7) 0.157(7) 0.03(2) Uiso 1 1 d . . . . .
H62 H -0.285(7) -0.074(7) 0.115(7) 0.02(2) Uiso 1 1 d . . . . .
H63 H -0.266(7) 0.054(7) 0.197(7) 0.011(18) Uiso 1 1 d . . . . .
O1 O 0.2990(6) 0.5460(5) 0.6861(5) 0.0355(14) Uani 1 1 d . . . . .
O2 O 0.5837(6) 0.1267(5) 0.7462(6) 0.0409(15) Uani 1 1 d . . . . .
O3 O 0.1834(7) 0.2905(5) 1.0367(5) 0.0402(15) Uani 1 1 d . . . . .
O4 O 0.1072(5) 0.1164(4) 0.5908(4) 0.0202(11) Uani 1 1 d . . . . .
Yb1 Yb 0.19733(4) 0.33465(3) 0.63675(4) 0.02692(9) Uani 1 1 d . . . . .
Yb2 Yb 0.34335(3) 0.11986(3) 0.65338(3) 0.02710(9) Uani 1 1 d . . . . .
Yb3 Yb 0.14727(4) 0.20123(3) 0.81174(3) 0.02664(9) Uani 1 1 d . . . . .
Yb4 Yb -0.06646(3) 0.07455(3) 0.41111(3) 0.02261(9) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Yb2 C1 Yb1 76.6(3) . . ?
Yb2 C1 H11 111(5) . . ?
Yb1 C1 H11 118(6) . . ?
Yb2 C1 H12 129(7) . . ?
Yb1 C1 H12 118(8) . . ?
H11 C1 H12 104(9) . . ?
Yb3 C2 Yb2 80.3(2) . . ?
Yb3 C2 Yb1 73.3(2) . . ?
Yb2 C2 Yb1 73.2(2) . . ?
Yb3 C2 H21 74(4) . . ?
Yb2 C2 H21 141(4) . . ?
Yb1 C2 H21 124(4) . . ?
Yb3 C2 H22 135(5) . . ?
Yb2 C2 H22 114(5) . . ?
Yb1 C2 H22 71(5) . . ?
H21 C2 H22 105(6) . . ?
Yb3 C2 H23 117(4) . . ?
Yb2 C2 H23 67(4) . . ?
Yb1 C2 H23 136(4) . . ?
H21 C2 H23 100(6) . . ?
H22 C2 H23 107(6) . . ?
Yb3 C3 Yb1 76.8(3) . . ?
Yb3 C3 H31 135(5) . . ?
Yb1 C3 H31 68(5) . . ?
Yb3 C3 H32 119(8) . . ?
Yb1 C3 H32 107(9) . . ?
H31 C3 H32 98(9) . . ?
Yb3 C3 H33 98(9) . . ?
Yb1 C3 H33 152(10) . . ?
H31 C3 H33 100(10) . . ?
H32 C3 H33 99(10) . . ?
Yb4 C4 Yb1 84.4(3) . . ?
Yb4 C4 H4A 109.5 . . ?
Yb1 C4 H4A 74.5 . . ?
Yb4 C4 H4B 109.5 . . ?
Yb1 C4 H4B 162.2 . . ?
H4A C4 H4B 109.5 . . ?
Yb4 C4 H4C 109.5 . . ?
Yb1 C4 H4C 54.0 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Yb4 C5 Yb3 79.2(2) . 2_556 ?
Yb4 C5 H51 126(4) . . ?
Yb3 C5 H51 97(4) 2_556 . ?
Yb4 C5 H52 145(5) . . ?
Yb3 C5 H52 82(5) 2_556 . ?
H51 C5 H52 84(6) . . ?
Yb4 C5 H53 87(5) . . ?
Yb3 C5 H53 151(4) 2_556 . ?
H51 C5 H53 112(6) . . ?
H52 C5 H53 97(6) . . ?
Yb4 C6 Yb2 74.4(2) . 2_556 ?
Yb4 C6 Yb3 73.8(2) . 2_556 ?
Yb2 C6 Yb3 77.5(3) 2_556 2_556 ?
Yb4 C6 H61 139(5) . . ?
Yb2 C6 H61 74(5) 2_556 . ?
Yb3 C6 H61 123(5) 2_556 . ?
Yb4 C6 H62 119(5) . . ?
Yb2 C6 H62 125(5) 2_556 . ?
Yb3 C6 H62 60(4) 2_556 . ?
H61 C6 H62 100(6) . . ?
Yb4 C6 H63 79(4) . . ?
Yb2 C6 H63 132(4) 2_556 . ?
Yb3 C6 H63 131(4) 2_556 . ?
H61 C6 H63 104(6) . . ?
H62 C6 H63 103(6) . . ?
Yb4 C7 H7A 109.5 . . ?
Yb4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Yb4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 C9 106.4(6) . . ?
O1 C8 H8A 110.4 . . ?
C9 C8 H8A 110.4 . . ?
O1 C8 H8B 110.4 . . ?
C9 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
C10 C9 C8 103.8(7) . . ?
C10 C9 H9A 111.0 . . ?
C8 C9 H9A 111.0 . . ?
C10 C9 H9B 111.0 . . ?
C8 C9 H9B 111.0 . . ?
H9A C9 H9B 109.0 . . ?
C11 C10 C9 102.6(7) . . ?
C11 C10 H10A 111.3 . . ?
C9 C10 H10A 111.3 . . ?
C11 C10 H10B 111.3 . . ?
C9 C10 H10B 111.3 . . ?
H10A C10 H10B 109.2 . . ?
O1 C11 C10 104.9(7) . . ?
O1 C11 H11A 110.8 . . ?
C10 C11 H11A 110.8 . . ?
O1 C11 H11B 110.8 . . ?
C10 C11 H11B 110.8 . . ?
H11A C11 H11B 108.9 . . ?
O2 C12 C13 106.6(7) . . ?
O2 C12 H12A 110.4 . . ?
C13 C12 H12A 110.4 . . ?
O2 C12 H12B 110.4 . . ?
C13 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
C12 C13 C14 104.8(7) . . ?
C12 C13 H13A 110.8 . . ?
C14 C13 H13A 110.8 . . ?
C12 C13 H13B 110.8 . . ?
C14 C13 H13B 110.8 . . ?
H13A C13 H13B 108.9 . . ?
C15 C14 C13 103.2(7) . . ?
C15 C14 H14A 111.1 . . ?
C13 C14 H14A 111.1 . . ?
C15 C14 H14B 111.1 . . ?
C13 C14 H14B 111.1 . . ?
H14A C14 H14B 109.1 . . ?
O2 C15 C14 104.0(7) . . ?
O2 C15 H15A 111.0 . . ?
C14 C15 H15A 111.0 . . ?
O2 C15 H15B 111.0 . . ?
C14 C15 H15B 111.0 . . ?
H15A C15 H15B 109.0 . . ?
O3 C16 C17 106.0(8) . . ?
O3 C16 H16A 110.5 . . ?
C17 C16 H16A 110.5 . . ?
O3 C16 H16B 110.5 . . ?
C17 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
C18 C17 C16 101.9(8) . . ?
C18 C17 H17A 111.4 . . ?
C16 C17 H17A 111.4 . . ?
C18 C17 H17B 111.4 . . ?
C16 C17 H17B 111.4 . . ?
H17A C17 H17B 109.2 . . ?
C17 C18 C19 102.7(8) . . ?
C17 C18 H18A 111.2 . . ?
C19 C18 H18A 111.2 . . ?
C17 C18 H18B 111.2 . . ?
C19 C18 H18B 111.2 . . ?
H18A C18 H18B 109.1 . . ?
O3 C19 C18 105.1(7) . . ?
O3 C19 H19A 110.7 . . ?
C18 C19 H19A 110.7 . . ?
O3 C19 H19B 110.7 . . ?
C18 C19 H19B 110.7 . . ?
H19A C19 H19B 108.8 . . ?
C11 O1 C8 109.0(6) . . ?
C11 O1 Yb1 125.5(5) . . ?
C8 O1 Yb1 125.4(4) . . ?
C12 O2 C15 107.4(6) . . ?
C12 O2 Yb2 122.9(5) . . ?
C15 O2 Yb2 127.2(5) . . ?
C19 O3 C16 108.8(6) . . ?
C19 O3 Yb3 128.8(5) . . ?
C16 O3 Yb3 122.1(5) . . ?
Yb4 O4 Yb4 97.27(17) . 2_556 ?
Yb4 O4 Yb3 133.4(2) . . ?
Yb4 O4 Yb3 88.55(15) 2_556 . ?
Yb4 O4 Yb2 135.0(2) . . ?
Yb4 O4 Yb2 87.50(16) 2_556 . ?
Yb3 O4 Yb2 91.32(15) . . ?
Yb4 O4 Yb1 95.36(17) . . ?
Yb4 O4 Yb1 167.3(2) 2_556 . ?
Yb3 O4 Yb1 83.31(14) . . ?
Yb2 O4 Yb1 83.04(14) . . ?
O1 Yb1 O4 176.51(18) . . ?
O1 Yb1 C4 97.4(2) . . ?
O4 Yb1 C4 85.3(2) . . ?
O1 Yb1 C3 95.1(3) . . ?
O4 Yb1 C3 86.8(3) . . ?
C4 Yb1 C3 94.9(3) . . ?
O1 Yb1 C1 89.5(2) . . ?
O4 Yb1 C1 87.8(2) . . ?
C4 Yb1 C1 101.2(3) . . ?
C3 Yb1 C1 162.5(3) . . ?
O1 Yb1 C2 96.7(2) . . ?
O4 Yb1 C2 80.7(2) . . ?
C4 Yb1 C2 165.7(3) . . ?
C3 Yb1 C2 81.5(3) . . ?
C1 Yb1 C2 81.2(3) . . ?
O1 Yb1 Yb3 132.46(13) . . ?
O4 Yb1 Yb3 47.28(11) . . ?
C4 Yb1 Yb3 115.44(19) . . ?
C3 Yb1 Yb3 51.1(2) . . ?
C1 Yb1 Yb3 114.6(2) . . ?
C2 Yb1 Yb3 51.92(18) . . ?
O1 Yb1 Yb2 128.71(15) . . ?
O4 Yb1 Yb2 47.81(11) . . ?
C4 Yb1 Yb2 118.6(2) . . ?
C3 Yb1 Yb2 115.0(2) . . ?
C1 Yb1 Yb2 50.71(19) . . ?
C2 Yb1 Yb2 52.32(19) . . ?
Yb3 Yb1 Yb2 64.206(12) . . ?
O1 Yb1 Yb4 143.84(14) . . ?
O4 Yb1 Yb4 38.76(10) . . ?
C4 Yb1 Yb4 46.53(18) . . ?
C3 Yb1 Yb4 91.8(2) . . ?
C1 Yb1 Yb4 94.4(2) . . ?
C2 Yb1 Yb4 119.46(18) . . ?
Yb3 Yb1 Yb4 77.608(14) . . ?
Yb2 Yb1 Yb4 78.619(14) . . ?
O1 Yb1 H13 113(10) . . ?
O4 Yb1 H13 64(10) . . ?
C4 Yb1 H13 104(10) . . ?
C3 Yb1 H13 143(10) . . ?
C1 Yb1 H13 25(10) . . ?
C2 Yb1 H13 73(10) . . ?
Yb3 Yb1 H13 92(10) . . ?
Yb2 Yb1 H13 28(10) . . ?
Yb4 Yb1 H13 79(10) . . ?
O1 Yb1 H22 78.4(18) . . ?
O4 Yb1 H22 98.8(17) . . ?
C4 Yb1 H22 175.6(18) . . ?
C3 Yb1 H22 86.9(17) . . ?
C1 Yb1 H22 77.4(17) . . ?
C2 Yb1 H22 18.6(17) . . ?
Yb3 Yb1 H22 68.8(18) . . ?
Yb2 Yb1 H22 63.8(17) . . ?
Yb4 Yb1 H22 137.5(17) . . ?
H13 Yb1 H22 77(10) . . ?
O1 Yb1 H31 86.3(18) . . ?
O4 Yb1 H31 96.5(19) . . ?
C4 Yb1 H31 77(2) . . ?
C3 Yb1 H31 20.8(19) . . ?
C1 Yb1 H31 175.4(19) . . ?
C2 Yb1 H31 101(2) . . ?
Yb3 Yb1 H31 70(2) . . ?
Yb2 Yb1 H31 134(2) . . ?
Yb4 Yb1 H31 87.8(19) . . ?
H13 Yb1 H31 160(10) . . ?
H22 Yb1 H31 104(3) . . ?
O4 Yb2 O2 171.94(19) . . ?
O4 Yb2 C7 82.8(2) . 2_556 ?
O2 Yb2 C7 99.8(2) . 2_556 ?
O4 Yb2 C1 90.5(2) . . ?
O2 Yb2 C1 95.2(3) . . ?
C7 Yb2 C1 115.3(3) 2_556 . ?
O4 Yb2 C2 83.2(2) . . ?
O2 Yb2 C2 91.8(2) . . ?
C7 Yb2 C2 156.2(3) 2_556 . ?
C1 Yb2 C2 84.0(3) . . ?
O4 Yb2 C6 79.8(2) . 2_556 ?
O2 Yb2 C6 93.0(2) . 2_556 ?
C7 Yb2 C6 80.2(3) 2_556 2_556 ?
C1 Yb2 C6 160.8(3) . 2_556 ?
C2 Yb2 C6 78.4(3) . 2_556 ?
O4 Yb2 Yb1 49.15(11) . . ?
O2 Yb2 Yb1 131.72(13) . . ?
C7 Yb2 Yb1 125.20(19) 2_556 . ?
C1 Yb2 Yb1 52.7(2) . . ?
C2 Yb2 Yb1 54.5(2) . . ?
C6 Yb2 Yb1 109.6(2) 2_556 . ?
O4 Yb2 Yb4 44.36(11) . 2_556 ?
O2 Yb2 Yb4 132.64(13) . 2_556 ?
C7 Yb2 Yb4 49.97(18) 2_556 2_556 ?
C1 Yb2 Yb4 128.8(2) . 2_556 ?
C2 Yb2 Yb4 107.47(19) . 2_556 ?
C6 Yb2 Yb4 51.75(17) 2_556 2_556 ?
Yb1 Yb2 Yb4 93.184(15) . 2_556 ?
O4 Yb2 Yb3 43.99(11) . . ?
O2 Yb2 Yb3 128.24(15) . . ?
C7 Yb2 Yb3 108.09(18) 2_556 . ?
C1 Yb2 Yb3 110.1(2) . . ?
C2 Yb2 Yb3 49.54(19) . . ?
C6 Yb2 Yb3 51.9(2) 2_556 . ?
Yb1 Yb2 Yb3 57.742(11) . . ?
Yb4 Yb2 Yb3 58.185(11) 2_556 . ?
O4 Yb2 Yb4 21.14(11) . . ?
O2 Yb2 Yb4 166.71(15) . . ?
C7 Yb2 Yb4 73.01(19) 2_556 . ?
C1 Yb2 Yb4 78.5(2) . . ?
C2 Yb2 Yb4 99.1(2) . . ?
C6 Yb2 Yb4 96.62(18) 2_556 . ?
Yb1 Yb2 Yb4 52.624(10) . . ?
Yb4 Yb2 Yb4 50.752(12) 2_556 . ?
Yb3 Yb2 Yb4 65.039(12) . . ?
O4 Yb2 H23 102.9(17) . . ?
O2 Yb2 H23 71.3(17) . . ?
C7 Yb2 H23 152.0(16) 2_556 . ?
C1 Yb2 H23 92.3(16) . . ?
C2 Yb2 H23 21.5(16) . . ?
C6 Yb2 H23 74.0(15) 2_556 . ?
Yb1 Yb2 H23 74.9(17) . . ?
Yb4 Yb2 H23 116.7(16) 2_556 . ?
Yb3 Yb2 H23 63.6(17) . . ?
Yb4 Yb2 H23 120.3(17) . . ?
O4 Yb3 O3 178.50(19) . . ?
O4 Yb3 C3 89.4(3) . . ?
O3 Yb3 C3 89.3(3) . . ?
O4 Yb3 C5 85.1(2) . 2_556 ?
O3 Yb3 C5 94.9(2) . 2_556 ?
C3 Yb3 C5 121.3(3) . 2_556 ?
O4 Yb3 C2 84.3(2) . . ?
O3 Yb3 C2 96.4(2) . . ?
C3 Yb3 C2 84.2(3) . . ?
C5 Yb3 C2 152.2(3) 2_556 . ?
O4 Yb3 C6 79.3(2) . 2_556 ?
O3 Yb3 C6 102.2(2) . 2_556 ?
C3 Yb3 C6 159.7(3) . 2_556 ?
C5 Yb3 C6 74.8(3) 2_556 2_556 ?
C2 Yb3 C6 77.9(3) . 2_556 ?
O4 Yb3 Yb1 49.41(11) . . ?
O3 Yb3 Yb1 130.07(14) . . ?
C3 Yb3 Yb1 52.1(2) . . ?
C5 Yb3 Yb1 130.4(2) 2_556 . ?
C2 Yb3 Yb1 54.81(19) . . ?
C6 Yb3 Yb1 108.60(18) 2_556 . ?
O4 Yb3 Yb4 44.23(11) . 2_556 ?
O3 Yb3 Yb4 136.48(14) . 2_556 ?
C3 Yb3 Yb4 127.8(2) . 2_556 ?
C5 Yb3 Yb4 49.06(18) 2_556 2_556 ?
C2 Yb3 Yb4 107.8(2) . 2_556 ?
C6 Yb3 Yb4 51.32(18) 2_556 2_556 ?
Yb1 Yb3 Yb4 93.212(15) . 2_556 ?
O4 Yb3 Yb2 44.69(11) . . ?
O3 Yb3 Yb2 136.65(15) . . ?
C3 Yb3 Yb2 110.0(2) . . ?
C5 Yb3 Yb2 106.04(18) 2_556 . ?
C2 Yb3 Yb2 50.2(2) . . ?
C6 Yb3 Yb2 50.57(18) 2_556 . ?
Yb1 Yb3 Yb2 58.052(12) . . ?
Yb4 Yb3 Yb2 57.918(11) 2_556 . ?
O4 Yb3 Yb4 22.03(11) . . ?
O3 Yb3 Yb4 156.56(16) . . ?
C3 Yb3 Yb4 76.8(2) . . ?
C5 Yb3 Yb4 77.1(2) 2_556 . ?
C2 Yb3 Yb4 100.80(19) . . ?
C6 Yb3 Yb4 96.96(18) 2_556 . ?
Yb1 Yb3 Yb4 53.286(12) . . ?
Yb4 Yb3 Yb4 51.328(11) 2_556 . ?
Yb2 Yb3 Yb4 66.625(12) . . ?
O4 Yb3 H21 108.0(17) . . ?
O3 Yb3 H21 72.7(17) . . ?
C3 Yb3 H21 83.6(16) . . ?
C5 Yb3 H21 152.6(16) 2_556 . ?
C2 Yb3 H21 23.7(17) . . ?
C6 Yb3 H21 84.0(16) 2_556 . ?
Yb1 Yb3 H21 72.6(16) . . ?
Yb4 Yb3 H21 126.4(17) 2_556 . ?
Yb2 Yb3 H21 71.6(17) . . ?
Yb4 Yb3 H21 123.3(17) . . ?
O4 Yb4 O4 82.73(17) . 2_556 ?
O4 Yb4 C4 94.9(2) . . ?
O4 Yb4 C4 177.5(2) 2_556 . ?
O4 Yb4 C5 100.9(3) . . ?
O4 Yb4 C5 90.0(2) 2_556 . ?
C4 Yb4 C5 91.4(3) . . ?
O4 Yb4 C7 97.3(2) . . ?
O4 Yb4 C7 86.3(2) 2_556 . ?
C4 Yb4 C7 93.1(3) . . ?
C5 Yb4 C7 160.8(3) . . ?
O4 Yb4 C6 166.9(2) . . ?
O4 Yb4 C6 84.1(2) 2_556 . ?
C4 Yb4 C6 98.2(3) . . ?
C5 Yb4 C6 78.8(3) . . ?
C7 Yb4 C6 82.1(3) . . ?
O4 Yb4 Yb2 115.99(12) . 2_556 ?
O4 Yb4 Yb2 48.14(12) 2_556 2_556 ?
C4 Yb4 Yb2 132.8(2) . 2_556 ?
C5 Yb4 Yb2 114.6(2) . 2_556 ?
C7 Yb4 Yb2 50.58(19) . 2_556 ?
C6 Yb4 Yb2 53.9(2) . 2_556 ?
O4 Yb4 Yb3 114.58(12) . 2_556 ?
O4 Yb4 Yb3 47.22(12) 2_556 2_556 ?
C4 Yb4 Yb3 135.0(2) . 2_556 ?
C5 Yb4 Yb3 51.76(19) . 2_556 ?
C7 Yb4 Yb3 114.39(19) . 2_556 ?
C6 Yb4 Yb3 54.9(2) . 2_556 ?
Yb2 Yb4 Yb3 63.896(11) 2_556 2_556 ?
O4 Yb4 Yb4 42.70(12) . 2_556 ?
O4 Yb4 Yb4 40.03(11) 2_556 2_556 ?
C4 Yb4 Yb4 137.64(19) . 2_556 ?
C5 Yb4 Yb4 97.0(2) . 2_556 ?
C7 Yb4 Yb4 92.2(2) . 2_556 ?
C6 Yb4 Yb4 124.2(2) . 2_556 ?
Yb2 Yb4 Yb4 80.096(14) 2_556 2_556 ?
Yb3 Yb4 Yb4 78.778(16) 2_556 2_556 ?
O4 Yb4 Yb1 45.88(12) . . ?
O4 Yb4 Yb1 128.60(11) 2_556 . ?
C4 Yb4 Yb1 49.09(19) . . ?
C5 Yb4 Yb1 98.1(2) . . ?
C7 Yb4 Yb1 98.96(19) . . ?
C6 Yb4 Yb1 147.2(2) . . ?
Yb2 Yb4 Yb1 146.414(15) 2_556 . ?
Yb3 Yb4 Yb1 144.505(14) 2_556 . ?
Yb4 Yb4 Yb1 88.574(16) 2_556 . ?
O4 Yb4 Yb3 24.59(13) . . ?
O4 Yb4 Yb3 85.42(11) 2_556 . ?
C4 Yb4 Yb3 92.09(19) . . ?
C5 Yb4 Yb3 125.5(2) . . ?
C7 Yb4 Yb3 73.03(19) . . ?
C6 Yb4 Yb3 153.58(19) . . ?
Yb2 Yb4 Yb3 101.899(12) 2_556 . ?
Yb3 Yb4 Yb3 128.672(11) 2_556 . ?
Yb4 Yb4 Yb3 49.894(11) 2_556 . ?
Yb1 Yb4 Yb3 49.106(9) . . ?
O4 Yb4 Yb2 23.90(13) . . ?
O4 Yb4 Yb2 84.86(11) 2_556 . ?
C4 Yb4 Yb2 93.4(2) . . ?
C5 Yb4 Yb2 77.1(2) . . ?
C7 Yb4 Yb2 121.17(19) . . ?
C6 Yb4 Yb2 153.4(2) . . ?
Yb2 Yb4 Yb2 129.248(11) 2_556 . ?
Yb3 Yb4 Yb2 100.654(12) 2_556 . ?
Yb4 Yb4 Yb2 49.152(10) 2_556 . ?
Yb1 Yb4 Yb2 48.756(10) . . ?
Yb3 Yb4 Yb2 48.336(8) . . ?
O4 Yb4 H53 84.0(18) . . ?
O4 Yb4 H53 102.4(17) 2_556 . ?
C4 Yb4 H53 78.2(17) . . ?
C5 Yb4 H53 22.5(18) . . ?
C7 Yb4 H53 171.3(17) . . ?
C6 Yb4 H53 98.6(18) . . ?
Yb2 Yb4 H53 136.3(19) 2_556 . ?
Yb3 Yb4 H53 72.5(19) 2_556 . ?
Yb4 Yb4 H53 94.5(17) 2_556 . ?
Yb1 Yb4 H53 75.7(19) . . ?
Yb3 Yb4 H53 107.3(18) . . ?
Yb2 Yb4 H53 60.5(18) . . ?
O4 Yb4 H63 172.3(16) . . ?
O4 Yb4 H63 105.0(16) 2_556 . ?
C4 Yb4 H63 77.4(16) . . ?
C5 Yb4 H63 79.0(15) . . ?
C7 Yb4 H63 83.8(15) . . ?
C6 Yb4 H63 20.8(15) . . ?
Yb2 Yb4 H63 70.5(16) 2_556 . ?
Yb3 Yb4 H63 71.5(15) 2_556 . ?
Yb4 Yb4 H63 145.0(16) 2_556 . ?
Yb1 Yb4 H63 126.4(16) . . ?
Yb3 Yb4 H63 154.0(15) . . ?
Yb2 Yb4 H63 154.2(15) . . ?
H53 Yb4 H63 94(2) . . ?
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
C1 Yb2 2.575(9) . ?
C1 Yb1 2.645(10) . ?
C1 H11 0.96(2) . ?
C1 H12 0.91(12) . ?
C2 Yb3 2.652(9) . ?
C2 Yb2 2.676(9) . ?
C2 Yb1 2.753(9) . ?
C2 H21 1.08(8) . ?
C2 H22 0.88(8) . ?
C2 H23 0.98(7) . ?
C3 Yb3 2.578(10) . ?
C3 Yb1 2.616(10) . ?
C3 H31 0.93(8) . ?
C3 H32 0.93(14) . ?
C3 H33 0.91(16) . ?
C4 Yb4 2.495(8) . ?
C4 Yb1 2.598(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Yb4 2.500(8) . ?
C5 Yb3 2.599(8) 2_556 ?
C5 H51 0.93(7) . ?
C5 H52 0.95(8) . ?
C5 H53 1.01(8) . ?
C6 Yb4 2.643(8) . ?
C6 Yb2 2.718(9) 2_556 ?
C6 Yb3 2.769(10) 2_556 ?
C6 H61 0.97(8) . ?
C6 H62 0.92(8) . ?
C6 H63 0.95(7) . ?
C7 Yb4 2.524(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 O1 1.449(9) . ?
C8 C9 1.510(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.508(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.498(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O1 1.426(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O2 1.421(9) . ?
C12 C13 1.509(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.529(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.502(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 O2 1.432(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O3 1.451(10) . ?
C16 C17 1.508(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.495(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.510(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 O3 1.444(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
O1 Yb1 2.405(5) . ?
O2 Yb2 2.442(6) . ?
O3 Yb3 2.447(5) . ?
O4 Yb4 2.152(4) . ?
O4 Yb4 2.268(4) 2_556 ?
O4 Yb3 2.386(5) . ?
O4 Yb2 2.416(5) . ?
O4 Yb1 2.467(4) . ?
Yb1 Yb3 3.2263(6) . ?
Yb1 Yb2 3.2372(6) . ?
Yb1 Yb4 3.4213(5) . ?
Yb1 H13 0.54(14) . ?
Yb1 H22 2.61(8) . ?
Yb1 H31 2.43(8) . ?
Yb2 C7 2.547(8) 2_556 ?
Yb2 C6 2.717(9) 2_556 ?
Yb2 Yb4 3.2411(5) 2_556 ?
Yb2 Yb3 3.4350(6) . ?
Yb2 Yb4 4.2207(6) . ?
Yb2 H23 2.47(7) . ?
Yb3 C5 2.599(8) 2_556 ?
Yb3 C6 2.769(10) 2_556 ?
Yb3 Yb4 3.2505(5) 2_556 ?
Yb3 Yb4 4.1686(7) . ?
Yb3 H21 2.57(7) . ?
Yb4 O4 2.268(4) 2_556 ?
Yb4 Yb2 3.2411(5) 2_556 ?
Yb4 Yb3 3.2505(5) 2_556 ?
Yb4 Yb4 3.3180(7) 2_556 ?
Yb4 H53 2.64(8) . ?
Yb4 H63 2.63(7) . ?
