#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/78/2017827.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_2017827
loop_
_publ_author_name
'Zehnder, Ralph A.'
'Renn, Robert A.'
'Fronczek, Frank R.'
_publ_section_title
;
 (Acetato-κ²O,O')dihydroxidoytterbium(III) hemihydrate
;
_journal_coeditor_code           GD3360
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m307
_journal_page_last               m310
_journal_paper_doi               10.1107/S0108270110037595
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Yb (C2 H3 O2) (O H)2] , 0.5H2 O'
_chemical_formula_moiety         'C2 H5 O4 Yb, 0.5(H2 O)'
_chemical_formula_sum            'C2 H6 O4.5 Yb'
_chemical_formula_weight         275.11
_chemical_name_systematic
;
(Acetato-κ²O,O')dihydroxidoytterbium(III) hemihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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           SHELXL97
_cell_angle_alpha                109.796(5)
_cell_angle_beta                 92.666(6)
_cell_angle_gamma                108.745(5)
_cell_formula_units_Z            12
_cell_length_a                   9.3235(10)
_cell_length_b                   12.1765(14)
_cell_length_c                   15.5502(15)
_cell_measurement_reflns_used    13849
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      35.6
_cell_measurement_theta_min      2.5
_cell_volume                     1548.9(3)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'CrystalMaker (Version 8.3.1 for Mac; Palmer, 2010)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare  et al., 1999)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD with Oxford Cryostream'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56149
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         35.6
_diffrn_reflns_theta_min         2.6
_exptl_absorpt_coefficient_mu    18.031
_exptl_absorpt_correction_T_max  0.365
_exptl_absorpt_correction_T_min  0.173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(HKL SCALEPACK; Otwinowski & Minor 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         5.71
_refine_diff_density_min         -5.73
_refine_ls_extinction_coef       0.00105(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         14105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.044
_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)+(0.0800P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.113
_refine_ls_wR_factor_ref         0.120
_reflns_number_gt                11613
_reflns_number_total             14105
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gd3360.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C2 H6 O4.50 Yb'
_cod_database_code               2017827
_cod_database_fobs_code          2017827
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb Yb1 0.49629(3) 0.66955(2) 0.221061(17) 0.00577(5) Uani d . 1 . .
Yb Yb2 0.78616(3) 0.92281(2) 0.433478(17) 0.00506(5) Uani d . 1 . .
Yb Yb3 0.57975(3) 0.60690(2) 0.432760(17) 0.00505(5) Uani d . 1 . .
Yb Yb4 0.99763(3) 0.76052(2) 0.527080(17) 0.00515(5) Uani d . 1 . .
Yb Yb5 0.78609(3) 0.43045(2) 0.474671(17) 0.00524(5) Uani d . 1 . .
Yb Yb6 0.62550(3) 0.17451(2) 0.555417(17) 0.00491(5) Uani d . 1 . .
O O1 0.3519(5) 0.4564(4) 0.1714(3) 0.0100(8) Uani d . 1 . .
O O2 0.3642(5) 0.5147(4) 0.0521(3) 0.0112(8) Uani d . 1 . .
O O3 0.2685(5) 0.6943(4) 0.1948(3) 0.0090(7) Uani d . 1 . .
O O4 0.2070(5) 0.8096(4) 0.3231(3) 0.0089(7) Uani d . 1 . .
O O5 0.5618(5) 0.8118(4) 0.1534(3) 0.0109(8) Uani d . 1 . .
O O6 0.5164(6) 0.9833(5) 0.2364(4) 0.0144(9) Uani d . 1 . .
O O7 0.8945(5) 0.9595(5) 0.3128(4) 0.0132(9) Uani d . 1 . .
O O8 0.9864(5) 1.1546(4) 0.3174(3) 0.0100(8) Uani d . 1 . .
O O9 0.5511(5) 0.4219(4) 0.3195(4) 0.0123(8) Uani d . 1 . .
O O10 0.7087(5) 0.3183(4) 0.3199(3) 0.0107(8) Uani d . 1 . .
O O11 1.0490(5) 0.4746(4) 0.2721(3) 0.0109(8) Uani d . 1 . .
O O12 0.8695(5) 0.5471(5) 0.2417(3) 0.0125(8) Uani d . 1 . .
O O13 0.6967(5) 0.7100(4) 0.3340(3) 0.0071(7) Uani d . 1 . .
H H13 0.7806 0.6822 0.3078 0.009 Uiso calc R 1 . .
O O14 0.5458(5) 0.8572(4) 0.3468(3) 0.0071(7) Uani d . 1 . .
H H14 0.5372 0.9231 0.3243 0.009 Uiso calc R 1 . .
O O15 0.3974(5) 0.6328(4) 0.3448(3) 0.0073(7) Uani d . 1 . .
H H15 0.2974 0.5606 0.3254 0.009 Uiso calc R 1 . .
O O16 0.7731(5) 0.7995(4) 0.5244(3) 0.0080(7) Uani d . 1 . .
H H16 0.7508 0.8377 0.5877 0.010 Uiso calc R 1 . .
O O17 1.0272(5) 0.8961(4) 0.4520(3) 0.0072(7) Uani d . 1 . .
H H17 1.0642 0.8679 0.3919 0.009 Uiso calc R 1 . .
O O18 0.6157(5) 0.9696(4) 0.5337(3) 0.0059(7) Uani d . 1 . .
H H18 0.6377 0.9597 0.5937 0.007 Uiso calc R 1 . .
O O19 0.7492(5) 1.1080(4) 0.4293(3) 0.0071(7) Uani d . 1 . .
H H19 0.6977 1.0986 0.3680 0.009 Uiso calc R 1 . .
O O20 0.8224(5) 0.5875(4) 0.4221(3) 0.0068(7) Uani d . 1 . .
H H20 0.8467 0.5671 0.3579 0.008 Uiso calc R 1 . .
O O21 0.9950(5) 0.6010(4) 0.5750(3) 0.0077(7) Uani d . 1 . .
H H21 0.9934 0.6194 0.6426 0.009 Uiso calc R 1 . .
O O22 0.6434(5) 0.5412(4) 0.5500(3) 0.0061(7) Uani d . 1 . .
H H22 0.7011 0.6115 0.6095 0.007 Uiso calc R 1 . .
O O23 0.5555(5) 0.2835(4) 0.4718(3) 0.0075(7) Uani d . 1 . .
H H23 0.4966 0.2286 0.4079 0.009 Uiso calc R 1 . .
O O24 0.8515(5) 0.3315(4) 0.5607(3) 0.0061(7) Uani d . 1 . .
H H24 0.9053 0.3888 0.6252 0.007 Uiso calc R 1 . .
O O25 0.6682(5) 0.5906(4) 0.1399(3) 0.0123(8) Uani d . 1 . .
H H25A 0.6325 0.5637 0.0831 0.018 Uiso d R 1 . .
H H25B 0.7373 0.5717 0.1612 0.018 Uiso d R 1 . .
O O26 0.7653(5) 0.7131(5) 0.7411(4) 0.0141(9) Uani d . 1 . .
H H26A 0.7252 0.6577 0.7625 0.021 Uiso d R 1 . .
H H26B 0.7787 0.7890 0.7700 0.021 Uiso d R 1 . .
O O27 0.6610(5) 0.8794(5) 0.6952(4) 0.0136(9) Uani d . 1 . .
C C1 0.3228(7) 0.4288(6) 0.0847(4) 0.0109(10) Uani d . 1 . .
C C2 0.2448(7) 0.2948(6) 0.0213(5) 0.0137(11) Uani d . 1 . .
H H2A 0.1734 0.2895 -0.0295 0.021 Uiso calc R 1 . .
H H2B 0.1879 0.2468 0.0561 0.021 Uiso calc R 1 . .
H H2C 0.3222 0.2606 -0.0043 0.021 Uiso calc R 1 . .
C C3 0.1914(7) 0.7564(6) 0.2346(4) 0.0089(10) Uani d . 1 . .
C C4 0.0770(8) 0.7763(7) 0.1759(5) 0.0150(12) Uani d . 1 . .
H H4A 0.1276 0.8519 0.1632 0.023 Uiso calc R 1 . .
H H4B -0.0077 0.7861 0.2090 0.023 Uiso calc R 1 . .
H H4C 0.0366 0.7041 0.1172 0.023 Uiso calc R 1 . .
C C5 0.5133(7) 0.8994(6) 0.1606(5) 0.0124(11) Uani d . 1 . .
C C6 0.4453(11) 0.9005(8) 0.0711(6) 0.0271(17) Uani d . 1 . .
H H6A 0.4077 0.9700 0.0848 0.041 Uiso calc R 1 . .
H H6B 0.3597 0.8214 0.0382 0.041 Uiso calc R 1 . .
H H6C 0.5243 0.9108 0.0321 0.041 Uiso calc R 1 . .
C C7 0.9324(6) 1.0375(6) 0.2734(4) 0.0081(9) Uani d . 1 . .
C C8 0.9117(8) 0.9940(6) 0.1697(4) 0.0134(11) Uani d . 1 . .
H H8A 0.8591 1.0404 0.1484 0.020 Uiso calc R 1 . .
H H8B 0.8500 0.9044 0.1423 0.020 Uiso calc R 1 . .
H H8C 1.0126 1.0086 0.1504 0.020 Uiso calc R 1 . .
C C9 0.6108(7) 0.3434(5) 0.2781(4) 0.0083(9) Uani d . 1 . .
C C10 0.5659(7) 0.2777(6) 0.1743(5) 0.0132(11) Uani d . 1 . .
H H10A 0.6330 0.2307 0.1511 0.020 Uiso calc R 1 . .
H H10B 0.5765 0.3395 0.1456 0.020 Uiso calc R 1 . .
H H10C 0.4588 0.2200 0.1587 0.020 Uiso calc R 1 . .
C C11 0.9558(6) 0.4845(6) 0.2168(5) 0.0102(10) Uani d . 1 . .
C C12 0.9491(7) 0.4201(7) 0.1130(5) 0.0144(11) Uani d . 1 . .
H H12A 0.8547 0.4149 0.0788 0.022 Uiso calc R 1 . .
H H12B 0.9498 0.3357 0.1000 0.022 Uiso calc R 1 . .
H H12C 1.0386 0.4684 0.0937 0.022 Uiso calc R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 Yb1 O3 . . 78.42(16) ?
O5 Yb1 O15 . . 143.46(16) ?
O3 Yb1 O15 . . 81.87(15) ?
O5 Yb1 O13 . . 110.23(16) ?
O3 Yb1 O13 . . 144.55(16) ?
O15 Yb1 O13 . . 71.19(15) ?
O5 Yb1 O25 . . 85.09(16) ?
O3 Yb1 O25 . . 140.34(16) ?
O15 Yb1 O25 . . 128.09(16) ?
O13 Yb1 O25 . . 75.06(16) ?
O5 Yb1 O1 . . 135.62(17) ?
O3 Yb1 O1 . . 86.02(16) ?
O15 Yb1 O1 . . 72.37(16) ?
O13 Yb1 O1 . . 106.46(15) ?
O25 Yb1 O1 . . 81.02(16) ?
O5 Yb1 O14 . . 77.83(16) ?
O3 Yb1 O14 . . 81.96(15) ?
O15 Yb1 O14 . . 69.12(15) ?
O13 Yb1 O14 . . 67.33(15) ?
O25 Yb1 O14 . . 129.42(15) ?
O1 Yb1 O14 . . 140.86(15) ?
O5 Yb1 O2 . . 83.34(16) ?
O3 Yb1 O2 . . 73.63(15) ?
O15 Yb1 O2 . . 119.94(15) ?
O13 Yb1 O2 . . 140.07(14) ?
O25 Yb1 O2 . . 68.76(15) ?
O1 Yb1 O2 . . 52.33(15) ?
O14 Yb1 O2 . . 151.70(14) ?
O7 Yb2 O14 . . 89.42(17) ?
O7 Yb2 O18 . . 143.95(15) ?
O14 Yb2 O18 . . 71.08(15) ?
O7 Yb2 O13 . . 85.21(16) ?
O14 Yb2 O13 . . 66.98(14) ?
O18 Yb2 O13 . . 112.51(14) ?
O7 Yb2 O16 . . 140.88(15) ?
O14 Yb2 O16 . . 108.25(14) ?
O18 Yb2 O16 . . 75.06(14) ?
O13 Yb2 O16 . . 71.19(15) ?
O7 Yb2 O17 . 2_776 93.85(17) ?
O14 Yb2 O17 . 2_776 140.76(14) ?
O18 Yb2 O17 . 2_776 84.11(14) ?
O13 Yb2 O17 . 2_776 152.25(14) ?
O16 Yb2 O17 . 2_776 93.40(15) ?
O7 Yb2 O17 . . 76.19(16) ?
O14 Yb2 O17 . . 148.94(15) ?
O18 Yb2 O17 . . 134.30(15) ?
O13 Yb2 O17 . . 84.28(14) ?
O16 Yb2 O17 . . 70.91(14) ?
O17 Yb2 O17 2_776 . 68.66(17) ?
O7 Yb2 O19 . . 73.97(15) ?
O14 Yb2 O19 . . 73.51(14) ?
O18 Yb2 O19 . . 71.56(14) ?
O13 Yb2 O19 . . 135.24(15) ?
O16 Yb2 O19 . . 143.86(15) ?
O17 Yb2 O19 2_776 . 69.95(14) ?
O17 Yb2 O19 . . 126.27(14) ?
O9 Yb3 O15 . . 90.69(16) ?
O9 Yb3 O23 . 2_666 143.01(15) ?
O15 Yb3 O23 . 2_666 69.45(15) ?
O9 Yb3 O22 . . 92.37(16) ?
O15 Yb3 O22 . . 149.26(14) ?
O23 Yb3 O22 2_666 . 90.49(14) ?
O9 Yb3 O20 . . 70.83(16) ?
O15 Yb3 O20 . . 137.84(15) ?
O23 Yb3 O20 2_666 . 143.75(15) ?
O22 Yb3 O20 . . 71.32(14) ?
O9 Yb3 O16 . . 140.41(15) ?
O15 Yb3 O16 . . 111.82(15) ?
O23 Yb3 O16 2_666 . 76.56(15) ?
O22 Yb3 O16 . . 84.26(15) ?
O20 Yb3 O16 . . 70.76(15) ?
O9 Yb3 O22 . 2_666 74.37(15) ?
O15 Yb3 O22 . 2_666 81.02(14) ?
O23 Yb3 O22 2_666 2_666 71.96(14) ?
O22 Yb3 O22 . 2_666 70.45(17) ?
O20 Yb3 O22 . 2_666 126.14(13) ?
O16 Yb3 O22 . 2_666 138.89(15) ?
O9 Yb3 O13 . . 88.63(16) ?
O15 Yb3 O13 . . 69.62(14) ?
O23 Yb3 O13 2_666 . 111.37(14) ?
O22 Yb3 O13 . . 141.01(14) ?
O20 Yb3 O13 . . 72.30(14) ?
O16 Yb3 O13 . . 70.90(15) ?
O22 Yb3 O13 2_666 . 145.87(15) ?
O20 Yb4 O8 . 2_776 129.82(16) ?
O20 Yb4 O17 . . 100.84(15) ?
O8 Yb4 O17 2_776 . 115.41(16) ?
O20 Yb4 O16 . . 74.23(15) ?
O8 Yb4 O16 2_776 . 83.24(16) ?
O17 Yb4 O16 . . 74.23(15) ?
O20 Yb4 O24 . 2_766 78.00(15) ?
O8 Yb4 O24 2_776 2_766 131.21(16) ?
O17 Yb4 O24 . 2_766 91.12(15) ?
O16 Yb4 O24 . 2_766 145.22(16) ?
O20 Yb4 O21 . . 74.24(16) ?
O8 Yb4 O21 2_776 . 76.42(16) ?
O17 Yb4 O21 . . 166.26(16) ?
O16 Yb4 O21 . . 115.65(15) ?
O24 Yb4 O21 2_766 . 75.37(15) ?
O20 Yb4 O19 . 2_776 146.93(15) ?
O8 Yb4 O19 2_776 2_776 79.25(16) ?
O17 Yb4 O19 . 2_776 73.61(15) ?
O16 Yb4 O19 . 2_776 131.77(15) ?
O24 Yb4 O19 2_766 2_776 69.67(15) ?
O21 Yb4 O19 . 2_776 103.29(15) ?
O24 Yb5 O20 . . 155.16(15) ?
O24 Yb5 O10 . . 116.35(16) ?
O20 Yb5 O10 . . 79.96(16) ?
O24 Yb5 O22 . . 109.70(15) ?
O20 Yb5 O22 . . 74.35(15) ?
O10 Yb5 O22 . . 118.13(16) ?
O24 Yb5 O23 . . 76.28(14) ?
O20 Yb5 O23 . . 127.24(14) ?
O10 Yb5 O23 . . 78.72(16) ?
O22 Yb5 O23 . . 74.44(15) ?
O24 Yb5 O21 . 2_766 75.69(14) ?
O20 Yb5 O21 . 2_766 91.52(14) ?
O10 Yb5 O21 . 2_766 76.26(16) ?
O22 Yb5 O21 . 2_766 156.61(15) ?
O23 Yb5 O21 . 2_766 128.38(14) ?
O24 Yb5 O21 . . 82.93(14) ?
O20 Yb5 O21 . . 72.97(15) ?
O10 Yb5 O21 . . 138.49(16) ?
O22 Yb5 O21 . . 84.25(15) ?
O23 Yb5 O21 . . 142.78(15) ?
O21 Yb5 O21 2_766 . 73.68(18) ?
O14 Yb6 O4 2_666 2_666 81.56(15) ?
O14 Yb6 O24 2_666 . 136.47(15) ?
O4 Yb6 O24 2_666 . 75.92(15) ?
O14 Yb6 O23 2_666 . 108.99(14) ?
O4 Yb6 O23 2_666 . 145.22(15) ?
O24 Yb6 O23 . . 74.12(14) ?
O14 Yb6 O19 2_666 1_545 153.93(15) ?
O4 Yb6 O19 2_666 1_545 100.99(15) ?
O24 Yb6 O19 . 1_545 68.11(14) ?
O23 Yb6 O19 . 1_545 83.83(14) ?
O14 Yb6 O18 2_666 2_666 71.02(15) ?
O4 Yb6 O18 2_666 2_666 136.21(14) ?
O24 Yb6 O18 . 2_666 145.95(14) ?
O23 Yb6 O18 . 2_666 77.47(14) ?
O19 Yb6 O18 1_545 2_666 90.67(14) ?
O14 Yb6 O18 2_666 1_545 84.43(14) ?
O4 Yb6 O18 2_666 1_545 72.51(15) ?
O24 Yb6 O18 . 1_545 122.07(14) ?
O23 Yb6 O18 . 1_545 139.82(15) ?
O19 Yb6 O18 1_545 1_545 71.92(14) ?
O18 Yb6 O18 2_666 1_545 71.45(16) ?
O14 Yb6 O15 2_666 2_666 67.72(14) ?
O4 Yb6 O15 2_666 2_666 88.04(15) ?
O24 Yb6 O15 . 2_666 74.67(14) ?
O23 Yb6 O15 . 2_666 67.34(15) ?
O19 Yb6 O15 1_545 2_666 137.91(14) ?
O18 Yb6 O15 2_666 2_666 110.92(14) ?
O18 Yb6 O15 1_545 2_666 148.26(14) ?
C1 O1 Yb1 . . 100.5(4) ?
C1 O2 Yb1 . . 87.3(4) ?
C3 O3 Yb1 . . 140.3(4) ?
C3 O4 Yb6 . 2_666 132.4(4) ?
C5 O5 Yb1 . . 128.9(4) ?
C7 O7 Yb2 . . 143.8(4) ?
C7 O8 Yb4 . 2_776 121.6(4) ?
C9 O9 Yb3 . . 148.3(4) ?
C9 O10 Yb5 . . 116.9(4) ?
Yb1 O13 Yb2 . . 109.94(16) ?
Yb1 O13 Yb3 . . 104.86(16) ?
Yb2 O13 Yb3 . . 102.42(17) ?
Yb1 O13 H13 . . 112.9 ?
Yb2 O13 H13 . . 112.9 ?
Yb3 O13 H13 . . 112.9 ?
Yb6 O14 Yb2 2_666 . 105.86(17) ?
Yb6 O14 Yb1 2_666 . 109.38(17) ?
Yb2 O14 Yb1 . . 110.93(16) ?
Yb6 O14 H14 2_666 . 110.2 ?
Yb2 O14 H14 . . 110.2 ?
Yb1 O14 H14 . . 110.2 ?
Yb1 O15 Yb3 . . 108.59(17) ?
Yb1 O15 Yb6 . 2_666 106.69(16) ?
Yb3 O15 Yb6 . 2_666 103.69(17) ?
Yb1 O15 H15 . . 112.4 ?
Yb3 O15 H15 . . 112.4 ?
Yb6 O15 H15 2_666 . 112.4 ?
Yb4 O16 Yb3 . . 105.81(17) ?
Yb4 O16 Yb2 . . 107.38(16) ?
Yb3 O16 Yb2 . . 103.19(17) ?
Yb4 O16 H16 . . 113.2 ?
Yb3 O16 H16 . . 113.2 ?
Yb2 O16 H16 . . 113.2 ?
Yb4 O17 Yb2 . 2_776 99.23(17) ?
Yb4 O17 Yb2 . . 106.93(16) ?
Yb2 O17 Yb2 2_776 . 111.34(17) ?
Yb4 O17 H17 . . 112.8 ?
Yb2 O17 H17 2_776 . 112.8 ?
Yb2 O17 H17 . . 112.8 ?
Yb2 O18 Yb6 . 2_666 102.35(16) ?
Yb2 O18 Yb6 . 1_565 107.75(15) ?
Yb6 O18 Yb6 2_666 1_565 108.55(16) ?
Yb2 O18 H18 . . 112.5 ?
Yb6 O18 H18 2_666 . 112.5 ?
Yb6 O18 H18 1_565 . 112.5 ?
Yb4 O19 Yb6 2_776 1_565 106.54(17) ?
Yb4 O19 Yb2 2_776 . 97.84(15) ?
Yb6 O19 Yb2 1_565 . 106.01(16) ?
Yb4 O19 H19 2_776 . 114.9 ?
Yb6 O19 H19 1_565 . 114.9 ?
Yb2 O19 H19 . . 114.9 ?
Yb4 O20 Yb5 . . 108.24(18) ?
Yb4 O20 Yb3 . . 107.82(17) ?
Yb5 O20 Yb3 . . 98.48(15) ?
Yb4 O20 H20 . . 113.7 ?
Yb5 O20 H20 . . 113.7 ?
Yb3 O20 H20 . . 113.7 ?
Yb4 O21 Yb5 . 2_766 99.82(15) ?
Yb4 O21 Yb5 . . 103.46(17) ?
Yb5 O21 Yb5 2_766 . 106.32(18) ?
Yb4 O21 H21 . . 115.2 ?
Yb5 O21 H21 2_766 . 115.2 ?
Yb5 O21 H21 . . 115.2 ?
Yb5 O22 Yb3 . . 98.27(16) ?
Yb5 O22 Yb3 . 2_666 106.16(16) ?
Yb3 O22 Yb3 . 2_666 109.55(17) ?
Yb5 O22 H22 . . 113.9 ?
Yb3 O22 H22 . . 113.9 ?
Yb3 O22 H22 2_666 . 113.9 ?
Yb5 O23 Yb3 . 2_666 106.37(17) ?
Yb5 O23 Yb6 . . 103.61(16) ?
Yb3 O23 Yb6 2_666 . 104.45(16) ?
Yb5 O23 H23 . . 113.8 ?
Yb3 O23 H23 2_666 . 113.8 ?
Yb6 O23 H23 . . 113.8 ?
Yb5 O24 Yb4 . 2_766 101.70(16) ?
Yb5 O24 Yb6 . . 105.88(16) ?
Yb4 O24 Yb6 2_766 . 108.04(17) ?
Yb5 O24 H24 . . 113.4 ?
Yb4 O24 H24 2_766 . 113.4 ?
Yb6 O24 H24 . . 113.4 ?
Yb1 O25 H25A . . 107.3 ?
Yb1 O25 H25B . . 126.9 ?
H25A O25 H25B . . 123.5 ?
H26A O26 H26B . . 122.2 ?
O1 C1 O2 . . 119.6(6) ?
O1 C1 C2 . . 119.7(6) ?
O2 C1 C2 . . 120.6(6) ?
O1 C1 Yb1 . . 53.6(3) ?
O2 C1 Yb1 . . 66.2(3) ?
C2 C1 Yb1 . . 171.2(5) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
O3 C3 O4 . . 124.5(6) ?
O3 C3 C4 . . 118.3(6) ?
O4 C3 C4 . . 117.2(5) ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
O5 C5 O6 . . 124.6(6) ?
O5 C5 C6 . . 116.3(6) ?
O6 C5 C6 . . 119.0(6) ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
O7 C7 O8 . . 123.2(6) ?
O7 C7 C8 . . 120.6(6) ?
O8 C7 C8 . . 116.2(5) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O9 C9 O10 . . 122.9(6) ?
O9 C9 C10 . . 118.9(6) ?
O10 C9 C10 . . 118.2(5) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
O11 C11 O12 . . 124.2(6) ?
O11 C11 C12 . . 118.0(5) ?
O12 C11 C12 . . 117.8(6) ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Yb1 O5 . 2.257(4) ?
Yb1 O3 . 2.276(4) ?
Yb1 O15 . 2.288(4) ?
Yb1 O13 . 2.310(4) ?
Yb1 O25 . 2.333(4) ?
Yb1 O1 . 2.333(4) ?
Yb1 O14 . 2.338(4) ?
Yb1 O2 . 2.613(5) ?
Yb2 O7 . 2.279(4) ?
Yb2 O14 . 2.306(4) ?
Yb2 O18 . 2.343(4) ?
Yb2 O13 . 2.362(4) ?
Yb2 O16 . 2.367(4) ?
Yb2 O17 2_776 2.377(4) ?
Yb2 O17 . 2.390(4) ?
Yb2 O19 . 2.409(4) ?
Yb3 O9 . 2.265(5) ?
Yb3 O15 . 2.298(4) ?
Yb3 O23 2_666 2.342(4) ?
Yb3 O22 . 2.346(4) ?
Yb3 O20 . 2.357(4) ?
Yb3 O16 . 2.358(4) ?
Yb3 O22 2_666 2.371(4) ?
Yb3 O13 . 2.388(4) ?
Yb4 O20 . 2.232(4) ?
Yb4 O8 2_776 2.261(5) ?
Yb4 O17 . 2.282(4) ?
Yb4 O16 . 2.291(4) ?
Yb4 O24 2_766 2.292(4) ?
Yb4 O21 . 2.298(4) ?
Yb4 O19 2_776 2.298(4) ?
Yb5 O24 . 2.258(4) ?
Yb5 O20 . 2.260(4) ?
Yb5 O10 . 2.271(5) ?
Yb5 O22 . 2.278(4) ?
Yb5 O23 . 2.300(4) ?
Yb5 O21 2_766 2.314(4) ?
Yb5 O21 . 2.338(5) ?
Yb6 O14 2_666 2.289(4) ?
Yb6 O4 2_666 2.308(4) ?
Yb6 O24 . 2.322(4) ?
Yb6 O23 . 2.350(4) ?
Yb6 O19 1_545 2.360(4) ?
Yb6 O18 2_666 2.363(4) ?
Yb6 O18 1_545 2.373(4) ?
Yb6 O15 2_666 2.418(4) ?
O1 C1 . 1.267(8) ?
O2 C1 . 1.272(7) ?
O3 C3 . 1.243(7) ?
O4 C3 . 1.285(8) ?
O4 Yb6 2_666 2.308(4) ?
O5 C5 . 1.261(7) ?
O6 C5 . 1.264(8) ?
O7 C7 . 1.265(7) ?
O8 C7 . 1.265(7) ?
O8 Yb4 2_776 2.261(5) ?
O9 C9 . 1.263(7) ?
O10 C9 . 1.268(7) ?
O11 C11 . 1.256(7) ?
O12 C11 . 1.265(7) ?
O13 H13 . 1.0000 ?
O14 Yb6 2_666 2.289(4) ?
O14 H14 . 1.0000 ?
O15 Yb6 2_666 2.418(4) ?
O15 H15 . 1.0000 ?
O16 H16 . 1.0000 ?
O17 Yb2 2_776 2.377(4) ?
O17 H17 . 1.0000 ?
O18 Yb6 2_666 2.363(4) ?
O18 Yb6 1_565 2.373(4) ?
O18 H18 . 1.0000 ?
O19 Yb4 2_776 2.298(4) ?
O19 Yb6 1_565 2.360(4) ?
O19 H19 . 1.0000 ?
O20 H20 . 1.0000 ?
O21 Yb5 2_766 2.314(4) ?
O21 H21 . 1.0000 ?
O22 Yb3 2_666 2.371(4) ?
O22 H22 . 1.0000 ?
O23 Yb3 2_666 2.342(4) ?
O23 H23 . 1.0000 ?
O24 Yb4 2_766 2.292(4) ?
O24 H24 . 1.0000 ?
O25 H25A . 0.8400 ?
O25 H25B . 0.8400 ?
O26 H26A . 0.8402 ?
O26 H26B . 0.8435 ?
C1 C2 . 1.498(9) ?
C2 H2A . 0.9800 ?
C2 H2B . 0.9800 ?
C2 H2C . 0.9800 ?
C3 C4 . 1.502(9) ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4C . 0.9800 ?
C5 C6 . 1.508(10) ?
C6 H6A . 0.9800 ?
C6 H6B . 0.9800 ?
C6 H6C . 0.9800 ?
C7 C8 . 1.499(9) ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 C10 . 1.505(9) ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C11 C12 . 1.525(9) ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O13 H13 O12 . 1.00 2.06 2.989(6) 152.8
O14 H14 O6 . 1.00 1.79 2.718(6) 153.6
O15 H15 O11 1_455 1.00 2.20 3.115(6) 152.0
O16 H16 O27 . 1.00 1.89 2.873(7) 166.1
O17 H17 O4 1_655 1.00 1.91 2.820(6) 150.1
O18 H18 O27 . 1.00 2.16 3.124(6) 162.5
O19 H19 O6 . 1.00 2.29 3.194(7) 150.6
O20 H20 O12 . 1.00 1.77 2.762(6) 169.6
O21 H21 O11 2_766 1.00 2.00 2.829(6) 138.2
O22 H22 O26 . 1.00 1.94 2.906(7) 161.3
O23 H23 O27 2_666 1.00 1.89 2.864(7) 164.1
O24 H24 O11 2_766 1.00 1.78 2.722(6) 154.9
O25 H25A O2 2_665 0.84 2.00 2.779(7) 154.2
O25 H25A O2 . 0.84 2.36 2.802(6) 113.3
O25 H25B O12 . 0.84 1.88 2.691(6) 162.8
O26 H26A O1 2_666 0.84 1.97 2.810(6) 172.5
O26 H26B O27 . 0.84 2.30 2.781(6) 116.4
