#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:33:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179251 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/71/4317125.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_4317125
loop_
_publ_author_name
'François Baril-Robert'
'Sarah Petit'
'Guillaume Pilet'
'Guillaume Chastanet'
'Christian Reber'
'Dominique Luneau'
_publ_contact_author_address
; 
Groupe de Cristallographie et Ingenierie Moleculaire
Laboratoire des Multimateriaux et Interfaces
Campus de la Doua
Universite Claude Bernard Lyon 1
69622 Villeurbanne cedex
France
;
_publ_contact_author_email       guillaume.pilet@univ-lyon1.fr
_publ_contact_author_name        'Guillaume Pilet'
_publ_contact_author_phone       '+33 4 72 44 82 20'
_publ_section_title
;
 Site-Selective Lanthanide Doping in a Nonanuclear Yttrium(III) Cluster
 Revealed by Crystal Structures and Luminescence Spectra
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10970
_journal_page_last               10976
_journal_paper_doi               10.1021/ic1011082
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C80 H121 O42 Y7.34 Yb1.66'
_chemical_formula_sum            'C80 H121 O42 Y7.34 Yb1.66'
_chemical_formula_weight         2694.6
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-01-15
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.1633(3)
_cell_length_b                   19.1633(3)
_cell_length_c                   15.4901(4)
_cell_measurement_reflns_used    6684
_cell_measurement_temperature    290
_cell_measurement_theta_max      28
_cell_measurement_theta_min      0
_cell_volume                     5688.46(19)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      290
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11238
_diffrn_reflns_theta_full        27.379
_diffrn_reflns_theta_max         27.938
_diffrn_reflns_theta_min         1.315
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.120
_exptl_absorpt_correction_T_max  0.0308
_exptl_absorpt_correction_T_min  0.0220
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2591.608
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.75
_exptl_crystal_size_min          0.68
_refine_diff_density_max         2.61
_refine_diff_density_min         -2.32
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0127
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3695
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.000607
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.571 0.315 0.213 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1218
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0721
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                4162
_reflns_number_total             6771
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0696
_oxford_refine_ls_scale          0.0839(5)
_oxford_reflns_number_all        6741
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_structure_analysis_title 'import in P 4/n b m'
_cod_data_source_file            ic1011082_si_001_1.cif
_cod_data_source_block           cluster1-Y7.34-Yb1.66
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5688.5(2)
_cod_original_sg_symbol_H-M      'P 4/n '
_cod_database_code               4317125
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y+1/2,x,z
y+1/2,-x,-z
-x+1/2,-y+1/2,z
x+1/2,y+1/2,-z
y,-x+1/2,z
-y,x+1/2,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Y1 Y 0.250000(5) 0.250000(5) 0.362401(5) 0.0375 0.9340(15) Uani S T P . . . .
Yb1 Yb 0.250000(5) 0.250000(5) 0.362401(5) 0.0375 0.0660(15) Uani S T P . . . .
Y2 Y 0.24558(2) 0.38208(2) 0.53435(2) 0.0415 0.814(6) Uani . . P . . . .
Yb2 Yb 0.24558(2) 0.38208(2) 0.53435(2) 0.0415 0.186(6) Uani . . P . . . .
Y3 Y 0.15195(3) 0.33667(3) 0.18892(3) 0.0450 0.788(6) Uani . . P . . . .
Yb3 Yb 0.16334(3) 0.15195(3) 0.18892(3) 0.0450 0.212(6) Uani . . P . . . .
O1 O 0.2500 0.2500 0.1703(8) 0.0498 1.0000 Uani S T . . . . .
O2 O 0.2500 0.2500 0.5524(8) 0.0498 1.0000 Uani S T . . . . .
O3 O 0.3230(3) 0.3278(3) 0.4456(4) 0.0480 1.0000 Uani . . . . . . .
O4 O 0.2446(3) 0.3559(3) 0.2804(4) 0.0505 1.0000 Uani . . . . . . .
O11 O 0.1293(4) 0.2440(4) 0.0893(5) 0.0639 1.0000 Uani . . . . . . .
C12 C 0.0837(6) 0.2388(6) 0.0283(7) 0.0669 1.0000 Uani . . . . . . .
C13 C 0.1018(8) 0.1883(8) -0.0411(8) 0.0917 1.0000 Uani . . . . . . .
C14 C 0.0229(7) 0.2755(7) 0.0270(7) 0.0786 1.0000 Uani . . . . . . .
C15 C -0.0032(7) 0.3163(6) 0.0955(8) 0.0739 1.0000 Uani . . . . . . .
C16 C -0.0778(7) 0.3391(9) 0.0946(10) 0.1017 1.0000 Uani . . . . . . .
O17 O 0.0337(4) 0.3332(4) 0.1587(5) 0.0742 1.0000 Uani . . . . . . .
O18 O 0.1248(4) 0.4458(4) 0.1439(5) 0.0737 1.0000 Uani . . . . . . .
C19 C 0.0846(6) 0.4927(6) 0.1728(8) 0.0741 1.0000 Uani . . . . . . .
C20 C 0.0692(11) 0.5513(9) 0.1079(11) 0.1304 1.0000 Uani . . . . . . .
C21 C 0.0558(6) 0.4944(6) 0.2530(7) 0.0654 1.0000 Uani . . . . . . .
C22 C 0.0691(5) 0.4474(6) 0.3197(7) 0.0618 1.0000 Uani . . . . . . .
C23 C 0.0435(7) 0.4603(7) 0.4077(8) 0.0792 1.0000 Uani . . . . . . .
O24 O 0.1042(4) 0.3911(4) 0.3082(5) 0.0649 1.0000 Uani . . . . . . .
O25 O 0.2433(4) 0.4536(3) 0.4151(5) 0.0625 1.0000 Uani . . . . . . .
C26 C 0.2567(6) 0.5182(6) 0.4027(7) 0.0630 1.0000 Uani . . . . . . .
C27 C 0.2395(7) 0.5475(6) 0.3170(8) 0.0799 1.0000 Uani . . . . . . .
C28 C 0.2863(6) 0.5617(5) 0.4669(7) 0.0628 1.0000 Uani . . . . . . .
C29 C 0.3123(6) 0.5394(6) 0.5451(8) 0.0665 1.0000 Uani . . . . . . .
C30 C 0.3419(9) 0.5927(7) 0.6062(10) 0.1051 1.0000 Uani . . . . . . .
O31 O 0.3131(4) 0.4763(4) 0.5697(5) 0.0689 1.0000 Uani . . . . . . .
O32 O 0.1707(4) 0.4688(4) 0.5802(5) 0.0712 1.0000 Uani . . . . . . .
C33 C 0.1428(5) 0.4825(6) 0.6512(8) 0.0630 1.0000 Uani . . . . . . .
C34 C 0.1318(7) 0.5583(7) 0.6741(10) 0.0905 1.0000 Uani . . . . . . .
C35 C 0.1233(6) 0.4312(6) 0.7129(7) 0.0641 1.0000 Uani . . . . . . .
C36 C 0.1289 0.3609 0.7000 0.0586 1.0000 Uani . . . . . . .
C37 C 0.0988 0.3111 0.7615 0.0786 1.0000 Uani . . . . . . .
O38 O 0.1605 0.3330 0.6328 0.0542 1.0000 Uani . . . . . . .
H131 H 0.0644 0.1867 -0.0870 0.1129 1.0000 Uiso . . . . . . .
H132 H 0.1471 0.2022 -0.0702 0.1129 1.0000 Uiso . . . . . . .
H133 H 0.1079 0.1400 -0.0171 0.1129 1.0000 Uiso . . . . . . .
H141 H -0.0066 0.2723 -0.0281 0.0937 1.0000 Uiso . . . . . . .
H161 H -0.0880 0.3692 0.1469 0.1278 1.0000 Uiso . . . . . . .
H162 H -0.0864 0.3705 0.0415 0.1278 1.0000 Uiso . . . . . . .
H163 H -0.1104 0.2998 0.0923 0.1278 1.0000 Uiso . . . . . . .
H201 H 0.0375 0.5871 0.1328 0.1614 1.0000 Uiso . . . . . . .
H202 H 0.1140 0.5748 0.0890 0.1614 1.0000 Uiso . . . . . . .
H203 H 0.0464 0.5314 0.0538 0.1614 1.0000 Uiso . . . . . . .
H211 H 0.0205 0.5335 0.2655 0.0829 1.0000 Uiso . . . . . . .
H231 H 0.0582 0.4210 0.4472 0.0981 1.0000 Uiso . . . . . . .
H232 H 0.0630 0.5050 0.4308 0.0981 1.0000 Uiso . . . . . . .
H233 H -0.0089 0.4631 0.4083 0.0981 1.0000 Uiso . . . . . . .
H271 H 0.2516 0.5982 0.3129 0.1018 1.0000 Uiso . . . . . . .
H272 H 0.2659 0.5217 0.2699 0.1018 1.0000 Uiso . . . . . . .
H273 H 0.1879 0.5420 0.3040 0.1018 1.0000 Uiso . . . . . . .
H281 H 0.2878 0.6137 0.4541 0.0775 1.0000 Uiso . . . . . . .
H301 H 0.3598 0.5705 0.6600 0.1280 1.0000 Uiso . . . . . . .
H302 H 0.3827 0.6177 0.5770 0.1280 1.0000 Uiso . . . . . . .
H303 H 0.3061 0.6287 0.6211 0.1280 1.0000 Uiso . . . . . . .
H341 H 0.1091 0.5631 0.7322 0.1120 1.0000 Uiso . . . . . . .
H342 H 0.1778 0.5841 0.6755 0.1120 1.0000 Uiso . . . . . . .
H343 H 0.1010 0.5818 0.6298 0.1120 1.0000 Uiso . . . . . . .
H351 H 0.1039 0.4477 0.7702 0.0795 1.0000 Uiso . . . . . . .
H371 H 0.1081 0.2624 0.7411 0.0943 1.0000 Uiso . . . . . . .
H372 H 0.1206 0.3180 0.8195 0.0943 1.0000 Uiso . . . . . . .
H373 H 0.0473 0.3188 0.7656 0.0943 1.0000 Uiso . . . . . . .
H18 H 0.2500 0.2500 0.0960 0.0500 0.5000 Uiso . . . . . . .
H20 H 0.2448 0.3934 0.3271 0.0500 1.0000 Uiso . . . . . . .
H24 H 0.2500 0.2500 0.6200 0.0500 0.5000 Uiso . . . . . . .
H38 H 0.3547 0.3562 0.4067 0.0500 1.0000 Uiso . . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Y -2.7962 3.5667 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540
1.9121 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Yb -0.3850 5.5486 28.6641 1.9889 15.4345 0.2571 15.3087 10.6647 2.9896 100.4170
7.5667 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 7_555 Y1 . O3 3_555 115.6(3) yes
O3 7_555 Y1 . O3 5_555 73.49(13) yes
O3 3_555 Y1 . O3 5_555 73.49(13) yes
O3 7_555 Y1 . O1 . 122.22(14) yes
O3 3_555 Y1 . O1 . 122.22(14) yes
O3 5_555 Y1 . O1 . 122.22(14) yes
O3 7_555 Y1 . O2 . 57.78(14) yes
O3 3_555 Y1 . O2 . 57.78(14) yes
O3 5_555 Y1 . O2 . 57.78(14) yes
O1 . Y1 . O2 . 179.996 yes
O3 7_555 Y1 . O3 . 73.49(13) yes
O3 3_555 Y1 . O3 . 73.49(13) yes
O3 5_555 Y1 . O3 . 115.6(3) yes
O1 . Y1 . O3 . 122.22(14) yes
O2 . Y1 . O3 . 57.78(14) yes
O3 7_555 Y1 . O4 . 143.1(2) yes
O3 3_555 Y1 . O4 . 76.4(2) yes
O3 5_555 Y1 . O4 . 141.2(2) yes
O1 . Y1 . O4 . 58.00(15) yes
O2 . Y1 . O4 . 122.00(15) yes
O3 . Y1 . O4 . 77.6(2) yes
O3 7_555 Yb1 . O3 3_555 115.6(3) yes
O3 7_555 Yb1 . O3 5_555 73.49(13) yes
O3 3_555 Yb1 . O3 5_555 73.49(13) yes
O3 7_555 Yb1 . O1 . 122.22(14) yes
O3 3_555 Yb1 . O1 . 122.22(14) yes
O3 5_555 Yb1 . O1 . 122.22(14) yes
O3 7_555 Yb1 . O2 . 57.78(14) yes
O3 3_555 Yb1 . O2 . 57.78(14) yes
O3 5_555 Yb1 . O2 . 57.78(14) yes
O1 . Yb1 . O2 . 179.996 yes
O3 7_555 Yb1 . O3 . 73.49(13) yes
O3 3_555 Yb1 . O3 . 73.49(13) yes
O3 5_555 Yb1 . O3 . 115.6(3) yes
O1 . Yb1 . O3 . 122.22(14) yes
O2 . Yb1 . O3 . 57.78(14) yes
O3 7_555 Yb1 . O4 . 143.1(2) yes
O3 3_555 Yb1 . O4 . 76.4(2) yes
O3 5_555 Yb1 . O4 . 141.2(2) yes
O1 . Yb1 . O4 . 58.00(15) yes
O2 . Yb1 . O4 . 122.00(15) yes
O3 . Yb1 . O4 . 77.6(2) yes
O38 7_555 Y2 . O3 3_555 130.21(15) yes
O38 7_555 Y2 . O2 . 64.56(18) yes
O3 3_555 Y2 . O2 . 65.9(3) yes
O38 7_555 Y2 . O3 . 76.95(15) yes
O3 3_555 Y2 . O3 . 79.0(3) yes
O2 . Y2 . O3 . 65.8(3) yes
O38 7_555 Y2 . O25 . 136.35(18) yes
O3 3_555 Y2 . O25 . 78.4(2) yes
O2 . Y2 . O25 . 132.9(3) yes
O3 . Y2 . O25 . 78.4(2) yes
O38 7_555 Y2 . O31 . 73.88(18) yes
O3 3_555 Y2 . O31 . 152.8(2) yes
O2 . Y2 . O31 . 137.6(2) yes
O3 . Y2 . O31 . 97.9(3) yes
O25 . Y2 . O31 . 74.5(3) yes
O38 7_555 Y2 . O32 . 118.8(2) yes
O3 3_555 Y2 . O32 . 99.2(3) yes
O2 . Y2 . O32 . 134.6(2) yes
O3 . Y2 . O32 . 157.1(2) yes
O25 . Y2 . O32 . 78.8(3) yes
O38 7_555 Y2 . O38 . 86.407(3) yes
O3 3_555 Y2 . O38 . 76.77(15) yes
O2 . Y2 . O38 . 64.36(18) yes
O3 . Y2 . O38 . 129.91(15) yes
O25 . Y2 . O38 . 136.43(18) yes
O31 . Y2 . O32 . 73.1(3) yes
O31 . Y2 . O38 . 122.4(2) yes
O32 . Y2 . O38 . 70.60(18) yes
O38 7_555 Yb2 . O3 3_555 130.21(15) yes
O38 7_555 Yb2 . O2 . 64.56(18) yes
O3 3_555 Yb2 . O2 . 65.9(3) yes
O38 7_555 Yb2 . O3 . 76.95(15) yes
O3 3_555 Yb2 . O3 . 79.0(3) yes
O2 . Yb2 . O3 . 65.8(3) yes
O38 7_555 Yb2 . O25 . 136.35(18) yes
O3 3_555 Yb2 . O25 . 78.4(2) yes
O2 . Yb2 . O25 . 132.9(3) yes
O3 . Yb2 . O25 . 78.4(2) yes
O38 7_555 Yb2 . O31 . 73.88(18) yes
O3 3_555 Yb2 . O31 . 152.8(2) yes
O2 . Yb2 . O31 . 137.6(2) yes
O3 . Yb2 . O31 . 97.9(3) yes
O25 . Yb2 . O31 . 74.5(3) yes
O38 7_555 Yb2 . O32 . 118.8(2) yes
O3 3_555 Yb2 . O32 . 99.2(3) yes
O2 . Yb2 . O32 . 134.6(2) yes
O3 . Yb2 . O32 . 157.1(2) yes
O25 . Yb2 . O32 . 78.8(3) yes
O38 7_555 Yb2 . O38 . 86.407(3) yes
O3 3_555 Yb2 . O38 . 76.77(15) yes
O2 . Yb2 . O38 . 64.36(18) yes
O3 . Yb2 . O38 . 129.91(15) yes
O25 . Yb2 . O38 . 136.43(18) yes
O31 . Yb2 . O32 . 73.1(3) yes
O31 . Yb2 . O38 . 122.4(2) yes
O32 . Yb2 . O38 . 70.60(18) yes
O11 7_555 Y3 . O4 3_555 130.8(2) yes
O11 7_555 Y3 . O1 . 64.2(2) yes
O4 3_555 Y3 . O1 . 67.0(2) yes
O11 7_555 Y3 . O4 . 77.8(2) yes
O4 3_555 Y3 . O4 . 77.9(3) yes
O1 . Y3 . O4 . 66.5(2) yes
O11 7_555 Y3 . O11 . 85.5(3) yes
O4 3_555 Y3 . O11 . 79.2(2) yes
O1 . Y3 . O11 . 64.7(2) yes
O4 . Y3 . O11 . 131.0(2) yes
O11 7_555 Y3 . O17 . 126.1(3) yes
O4 3_555 Y3 . O17 . 92.2(3) yes
O1 . Y3 . O17 . 133.4(2) yes
O4 . Y3 . O17 . 152.1(3) yes
O11 . Y3 . O17 . 70.8(3) yes
O11 7_555 Y3 . O18 . 74.0(3) yes
O4 3_555 Y3 . O18 . 153.5(2) yes
O1 . Y3 . O18 . 138.0(3) yes
O4 . Y3 . O18 . 102.7(3) yes
O11 . Y3 . O18 . 116.4(3) yes
O11 7_555 Y3 . O24 . 132.4(3) yes
O4 3_555 Y3 . O24 . 79.9(2) yes
O1 . Y3 . O24 . 133.1(3) yes
O4 . Y3 . O24 . 75.0(2) yes
O11 . Y3 . O24 . 141.2(3) yes
O17 . Y3 . O18 . 74.9(3) yes
O17 . Y3 . O24 . 77.7(3) yes
O18 . Y3 . O24 . 74.8(3) yes
O11 3_555 Yb3 . O17 3_555 70.8(3) yes
O11 3_555 Yb3 . O24 3_555 141.2(3) yes
O17 3_555 Yb3 . O24 3_555 77.7(3) yes
O11 3_555 Yb3 . O4 3_555 131.0(2) yes
O17 3_555 Yb3 . O4 3_555 152.1(3) yes
O24 3_555 Yb3 . O4 3_555 75.0(2) yes
O11 3_555 Yb3 . O4 5_555 79.2(2) yes
O17 3_555 Yb3 . O4 5_555 92.2(3) yes
O24 3_555 Yb3 . O4 5_555 79.9(2) yes
O4 3_555 Yb3 . O4 5_555 77.9(3) yes
O11 3_555 Yb3 . O18 3_555 116.4(3) yes
O17 3_555 Yb3 . O18 3_555 74.9(3) yes
O24 3_555 Yb3 . O18 3_555 74.8(3) yes
O4 3_555 Yb3 . O18 3_555 102.7(3) yes
O4 5_555 Yb3 . O18 3_555 153.5(2) yes
O11 3_555 Yb3 . O1 . 64.7(2) yes
O17 3_555 Yb3 . O1 . 133.4(2) yes
O24 3_555 Yb3 . O1 . 133.1(3) yes
O4 3_555 Yb3 . O1 . 66.5(2) yes
O4 5_555 Yb3 . O1 . 67.0(2) yes
O11 3_555 Yb3 . O11 . 85.5(3) yes
O17 3_555 Yb3 . O11 . 126.1(3) yes
O24 3_555 Yb3 . O11 . 132.4(3) yes
O4 3_555 Yb3 . O11 . 77.8(2) yes
O4 5_555 Yb3 . O11 . 130.8(2) yes
O18 3_555 Yb3 . O1 . 138.0(3) yes
O18 3_555 Yb3 . O11 . 74.0(3) yes
O1 . Yb3 . O11 . 64.2(2) yes
Y3 5_555 O1 . Y3 . 166.9(5) yes
Y3 5_555 O1 . Y3 3_555 89.25(6) yes
Y3 . O1 . Y3 3_555 89.25(6) yes
Y3 5_555 O1 . Y3 7_555 89.25(6) yes
Y3 . O1 . Y3 7_555 89.25(6) yes
Y3 3_555 O1 . Y3 7_555 166.9(5) yes
Y3 5_555 O1 . Yb1 . 83.4(3) yes
Y3 . O1 . Yb1 . 83.4(3) yes
Y3 3_555 O1 . Yb1 . 83.4(3) yes
Y3 7_555 O1 . Yb1 . 83.4(3) yes
Y3 5_555 O1 . Yb3 7_555 166.9(5) yes
Y3 3_555 O1 . Yb3 7_555 89.25(6) yes
Y3 7_555 O1 . Yb3 7_555 89.26(6) yes
Yb1 . O1 . Yb3 7_555 83.4(3) yes
Y3 . O1 . Yb3 3_555 166.9(5) yes
Y3 3_555 O1 . Yb3 3_555 89.26(6) yes
Y3 7_555 O1 . Yb3 3_555 89.25(6) yes
Yb1 . O1 . Yb3 3_555 83.4(3) yes
Y3 5_555 O1 . Yb3 . 89.25(6) yes
Y3 . O1 . Yb3 . 89.26(6) yes
Y3 7_555 O1 . Yb3 . 166.9(5) yes
Yb1 . O1 . Yb3 . 83.4(3) yes
Y3 5_555 O1 . Yb3 5_555 89.26(6) yes
Y3 . O1 . Yb3 5_555 89.25(6) yes
Y3 3_555 O1 . Yb3 5_555 166.9(5) yes
Yb1 . O1 . Yb3 5_555 83.4(3) yes
Y3 5_555 O1 . Y1 . 83.4(3) yes
Y3 . O1 . Y1 . 83.4(3) yes
Y3 3_555 O1 . Y1 . 83.4(3) yes
Y3 7_555 O1 . Y1 . 83.4(3) yes
Y3 5_555 O1 . H18 . 96.6 no
Y3 . O1 . H18 . 96.6 no
Y3 3_555 O1 . H18 . 96.6 no
Y3 7_555 O1 . H18 . 96.6 no
Yb1 . O1 . H18 . 180.0 no
Yb3 7_555 O1 . Yb3 3_555 166.9(5) yes
Yb3 7_555 O1 . Yb3 . 89.25(6) yes
Yb3 3_555 O1 . Yb3 . 89.25(6) yes
Yb3 7_555 O1 . Yb3 5_555 89.25(6) yes
Yb3 3_555 O1 . Yb3 5_555 89.25(6) yes
Yb3 . O1 . Yb3 5_555 166.9(5) yes
Yb3 7_555 O1 . Y1 . 83.4(3) yes
Yb3 3_555 O1 . Y1 . 83.4(3) yes
Yb3 . O1 . Y1 . 83.4(3) yes
Yb3 5_555 O1 . Y1 . 83.4(3) yes
Yb3 7_555 O1 . H18 . 96.6 no
Yb3 3_555 O1 . H18 . 96.6 no
Yb3 . O1 . H18 . 96.6 no
Yb3 5_555 O1 . H18 . 96.6 no
Y1 . O1 . H18 . 180.0 no
Y2 3_555 O2 . Y2 5_555 89.31(6) yes
Y2 3_555 O2 . Y2 . 89.31(6) yes
Y2 5_555 O2 . Y2 . 167.4(6) yes
Y2 3_555 O2 . Y2 7_555 167.4(6) yes
Y2 5_555 O2 . Y2 7_555 89.31(6) yes
Y2 . O2 . Y2 7_555 89.31(6) yes
Y2 3_555 O2 . Yb1 . 83.7(3) yes
Y2 5_555 O2 . Yb1 . 83.7(3) yes
Y2 . O2 . Yb1 . 83.7(3) yes
Y2 7_555 O2 . Yb1 . 83.7(3) yes
Y2 3_555 O2 . Yb2 . 89.31(6) yes
Y2 5_555 O2 . Yb2 . 167.4(6) yes
Y2 7_555 O2 . Yb2 . 89.31(6) yes
Yb1 . O2 . Yb2 . 83.7(3) yes
Y2 3_555 O2 . Yb2 7_555 167.4(6) yes
Y2 5_555 O2 . Yb2 7_555 89.31(6) yes
Y2 . O2 . Yb2 7_555 89.31(6) yes
Yb1 . O2 . Yb2 7_555 83.7(3) yes
Y2 5_555 O2 . Yb2 3_555 89.31(6) yes
Y2 . O2 . Yb2 3_555 89.31(6) yes
Y2 7_555 O2 . Yb2 3_555 167.4(6) yes
Yb1 . O2 . Yb2 3_555 83.7(3) yes
Y2 3_555 O2 . Yb2 5_555 89.31(6) yes
Y2 . O2 . Yb2 5_555 167.4(6) yes
Y2 7_555 O2 . Yb2 5_555 89.31(6) yes
Yb1 . O2 . Yb2 5_555 83.7(3) yes
Y2 3_555 O2 . Y1 . 83.7(3) yes
Y2 5_555 O2 . Y1 . 83.7(3) yes
Y2 . O2 . Y1 . 83.7(3) yes
Y2 7_555 O2 . Y1 . 83.7(3) yes
Y2 3_555 O2 . H24 . 96.3 no
Y2 5_555 O2 . H24 . 96.3 no
Y2 . O2 . H24 . 96.3 no
Y2 7_555 O2 . H24 . 96.3 no
Yb1 . O2 . H24 . 180.0 no
Yb2 . O2 . Yb2 7_555 89.31(6) yes
Yb2 . O2 . Yb2 3_555 89.31(6) yes
Yb2 7_555 O2 . Yb2 3_555 167.4(6) yes
Yb2 . O2 . Yb2 5_555 167.4(6) yes
Yb2 7_555 O2 . Yb2 5_555 89.31(6) yes
Yb2 3_555 O2 . Yb2 5_555 89.31(6) yes
Yb2 . O2 . Y1 . 83.7(3) yes
Yb2 7_555 O2 . Y1 . 83.7(3) yes
Yb2 3_555 O2 . Y1 . 83.7(3) yes
Yb2 5_555 O2 . Y1 . 83.7(3) yes
Yb2 . O2 . H24 . 96.3 no
Yb2 7_555 O2 . H24 . 96.3 no
Yb2 3_555 O2 . H24 . 96.3 no
Yb2 5_555 O2 . H24 . 96.3 no
Y1 . O2 . H24 . 180.0 no
Y1 . O3 . Y2 . 103.1(2) yes
Y1 . O3 . Y2 7_555 103.3(2) yes
Y2 . O3 . Y2 7_555 104.0(2) yes
Y2 . O3 . Yb1 . 103.1(2) yes
Y2 7_555 O3 . Yb1 . 103.3(2) yes
Y1 . O3 . Yb2 . 103.1(2) yes
Y2 7_555 O3 . Yb2 . 104.0(2) yes
Yb1 . O3 . Yb2 . 103.1(2) yes
Y1 . O3 . Yb2 7_555 103.3(2) yes
Y2 . O3 . Yb2 7_555 104.0(2) yes
Yb1 . O3 . Yb2 7_555 103.3(2) yes
Yb2 . O3 . Yb2 7_555 104.0(2) yes
Y1 . O3 . H38 . 111.3 no
Y2 . O3 . H38 . 120.2 no
Y2 7_555 O3 . H38 . 113.2 no
Yb1 . O3 . H38 . 111.3 no
Yb2 . O3 . H38 . 120.2 no
Yb2 7_555 O3 . H38 . 113.2 no
Y1 . O4 . Y3 . 103.0(2) yes
Y1 . O4 . Y3 7_555 103.9(2) yes
Y3 . O4 . Y3 7_555 101.8(2) yes
Y3 . O4 . Yb1 . 103.0(2) yes
Y3 7_555 O4 . Yb1 . 103.9(2) yes
Y1 . O4 . Yb3 7_555 103.0(2) yes
Y3 7_555 O4 . Yb3 7_555 101.8(2) yes
Yb1 . O4 . Yb3 7_555 103.0(2) yes
Y1 . O4 . Yb3 5_555 103.9(2) yes
Y3 . O4 . Yb3 5_555 101.8(2) yes
Yb1 . O4 . Yb3 5_555 103.9(2) yes
Yb3 7_555 O4 . Yb3 5_555 101.8(2) yes
Y1 . O4 . H20 . 102.8 no
Y3 . O4 . H20 . 123.6 no
Y3 7_555 O4 . H20 . 119.1 no
Yb1 . O4 . H20 . 102.8 no
Yb3 7_555 O4 . H20 . 123.6 no
Yb3 5_555 O4 . H20 . 119.1 no
Y3 3_555 O11 . Y3 . 94.6(2) yes
Y3 . O11 . Yb3 . 94.6(2) yes
Y3 3_555 O11 . Yb3 7_555 94.6(2) yes
Yb3 . O11 . Yb3 7_555 94.6(2) yes
Y3 3_555 O11 . C12 . 126.2(7) yes
Y3 . O11 . C12 . 130.6(7) yes
Yb3 . O11 . C12 . 126.2(7) yes
Yb3 7_555 O11 . C12 . 130.6(7) yes
O11 . C12 . C13 . 114.9(10) yes
O11 . C12 . C14 . 123.5(11) yes
C13 . C12 . C14 . 121.6(11) yes
C12 . C13 . H131 . 111.3 no
C12 . C13 . H132 . 110.4 no
H131 . C13 . H132 . 107.6 no
C12 . C13 . H133 . 111.0 no
H131 . C13 . H133 . 108.4 no
H132 . C13 . H133 . 107.9 no
C12 . C14 . C15 . 125.4(10) yes
C12 . C14 . H141 . 117.0 no
C15 . C14 . H141 . 117.7 no
C14 . C15 . C16 . 119.6(12) yes
C14 . C15 . O17 . 122.1(11) yes
C16 . C15 . O17 . 118.2(12) yes
C15 . C16 . H161 . 110.2 no
C15 . C16 . H162 . 109.4 no
H161 . C16 . H162 . 105.9 no
C15 . C16 . H163 . 112.6 no
H161 . C16 . H163 . 110.0 no
H162 . C16 . H163 . 108.5 no
C15 . O17 . Y3 . 136.0(8) yes
C15 . O17 . Yb3 7_555 136.0(8) yes
Y3 . O18 . C19 . 133.4(8) yes
Yb3 7_555 O18 . C19 . 133.4(8) yes
O18 . C19 . C20 . 113.8(12) yes
O18 . C19 . C21 . 125.9(11) yes
C20 . C19 . C21 . 120.3(11) yes
C19 . C20 . H201 . 111.6 no
C19 . C20 . H202 . 110.5 no
H201 . C20 . H202 . 108.9 no
C19 . C20 . H203 . 110.4 no
H201 . C20 . H203 . 108.4 no
H202 . C20 . H203 . 107.0 no
C19 . C21 . C22 . 126.0(10) yes
C19 . C21 . H211 . 117.1 no
C22 . C21 . H211 . 116.9 no
C21 . C22 . C23 . 121.1(10) yes
C21 . C22 . O24 . 122.4(10) yes
C23 . C22 . O24 . 116.5(10) yes
C22 . C23 . H231 . 110.0 no
C22 . C23 . H232 . 110.6 no
H231 . C23 . H232 . 108.5 no
C22 . C23 . H233 . 110.6 no
H231 . C23 . H233 . 108.2 no
H232 . C23 . H233 . 108.9 no
C22 . O24 . Y3 . 134.3(7) yes
C22 . O24 . Yb3 7_555 134.3(7) yes
Y2 . O25 . C26 . 133.9(7) yes
Yb2 . O25 . C26 . 133.9(7) yes
O25 . C26 . C27 . 117.3(10) yes
O25 . C26 . C28 . 123.0(10) yes
C27 . C26 . C28 . 119.8(10) yes
C26 . C27 . H271 . 112.1 no
C26 . C27 . H272 . 110.4 no
H271 . C27 . H272 . 108.1 no
C26 . C27 . H273 . 110.9 no
H271 . C27 . H273 . 108.2 no
H272 . C27 . H273 . 106.9 no
C26 . C28 . C29 . 125.4(10) yes
C26 . C28 . H281 . 116.8 no
C29 . C28 . H281 . 117.8 no
C28 . C29 . C30 . 118.6(11) yes
C28 . C29 . O31 . 124.4(10) yes
C30 . C29 . O31 . 117.0(11) yes
C29 . C30 . H301 . 111.5 no
C29 . C30 . H302 . 109.2 no
H301 . C30 . H302 . 107.9 no
C29 . C30 . H303 . 110.8 no
H301 . C30 . H303 . 109.8 no
H302 . C30 . H303 . 107.6 no
C29 . O31 . Y2 . 132.3(7) yes
C29 . O31 . Yb2 . 132.3(7) yes
Y2 . O32 . C33 . 133.5(7) yes
Yb2 . O32 . C33 . 133.5(7) yes
O32 . C33 . C34 . 118.0(11) yes
O32 . C33 . C35 . 123.9(10) yes
C34 . C33 . C35 . 118.1(11) yes
C33 . C34 . H341 . 111.0 no
C33 . C34 . H342 . 110.7 no
H341 . C34 . H342 . 108.3 no
C33 . C34 . H343 . 110.6 no
H341 . C34 . H343 . 108.3 no
H342 . C34 . H343 . 107.8 no
C33 . C35 . C36 . 124.2(9) yes
C33 . C35 . H351 . 118.0 no
C36 . C35 . H351 . 117.8 no
C35 . C36 . C37 . 121.1(5) yes
C35 . C36 . O38 . 123.6(5) yes
C37 . C36 . O38 . 115.354 yes
C36 . C37 . H371 . 109.5 no
C36 . C37 . H372 . 109.5 no
H371 . C37 . H372 . 109.5 no
C36 . C37 . H373 . 109.5 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
Y2 . O38 . C36 . 130.431(12) yes
Y2 . O38 . Y2 3_555 95.71(2) yes
C36 . O38 . Y2 3_555 128.814(12) yes
C36 . O38 . Yb2 . 130.431(12) yes
Y2 3_555 O38 . Yb2 . 95.71(2) yes
Y2 . O38 . Yb2 3_555 95.71(2) yes
C36 . O38 . Yb2 3_555 128.814(12) yes
Yb2 . O38 . Yb2 3_555 95.71(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Y1 . O3 7_555 2.416(6) yes
Y1 . O3 3_555 2.416(6) yes
Y1 . O3 5_555 2.416(6) yes
Y1 . O1 . 2.975(12) yes
Y1 . O2 . 2.943(12) yes
Y1 . O3 . 2.416(6) yes
Y1 . O4 . 2.396(6) yes
Yb1 . O3 7_555 2.416(6) yes
Yb1 . O3 3_555 2.416(6) yes
Yb1 . O3 5_555 2.416(6) yes
Yb1 . O1 . 2.975(12) yes
Yb1 . O2 . 2.943(12) yes
Yb1 . O3 . 2.416(6) yes
Yb1 . O4 . 2.396(6) yes
Y2 . O38 7_555 2.4080(4) yes
Y2 . O3 3_555 2.269(6) yes
Y2 . O2 . 2.5480(14) yes
Y2 . O3 . 2.276(6) yes
Y2 . O25 . 2.300(7) yes
Y2 . O31 . 2.288(7) yes
Y2 . O32 . 2.307(7) yes
Y2 . O38 . 2.4225(2) yes
Yb2 . O38 7_555 2.4080(4) yes
Yb2 . O3 3_555 2.269(6) yes
Yb2 . O2 . 2.5480(14) yes
Yb2 . O3 . 2.276(6) yes
Yb2 . O25 . 2.300(7) yes
Yb2 . O31 . 2.288(7) yes
Yb2 . O32 . 2.307(7) yes
Yb2 . O38 . 2.4225(2) yes
Y3 . O11 7_555 2.432(7) yes
Y3 . O4 3_555 2.269(6) yes
Y3 . O1 . 2.5242(13) yes
Y3 . O4 . 2.301(6) yes
Y3 . O11 . 2.392(7) yes
Y3 . O17 . 2.314(8) yes
Y3 . O18 . 2.265(7) yes
Y3 . O24 . 2.310(7) yes
Yb3 . O11 3_555 2.392(7) yes
Yb3 . O17 3_555 2.314(8) yes
Yb3 . O24 3_555 2.310(7) yes
Yb3 . O4 3_555 2.301(6) yes
Yb3 . O4 5_555 2.269(6) yes
Yb3 . O18 3_555 2.265(7) yes
Yb3 . O1 . 2.5242(15) yes
Yb3 . O11 . 2.432(7) yes
O1 . H18 . 1.152 no
O2 . H24 . 1.047 no
O3 . H38 . 1.014 no
O4 . H20 . 1.020 no
O11 . C12 . 1.291(12) yes
C12 . C13 . 1.489(17) yes
C12 . C14 . 1.361(17) yes
C13 . H131 . 1.009 no
C13 . H132 . 1.015 no
C13 . H133 . 1.005 no
C14 . C15 . 1.409(18) yes
C14 . H141 . 1.025 no
C15 . C16 . 1.494(18) yes
C15 . O17 . 1.251(14) yes
C16 . H161 . 1.014 no
C16 . H162 . 1.033 no
C16 . H163 . 0.979 no
O18 . C19 . 1.266(13) yes
C19 . C20 . 1.535(18) yes
C19 . C21 . 1.360(16) yes
C20 . H201 . 0.994 no
C20 . H202 . 1.013 no
C20 . H203 . 1.019 no
C21 . C22 . 1.394(15) yes
C21 . H211 . 1.029 no
C22 . C23 . 1.470(15) yes
C22 . O24 . 1.283(12) yes
C23 . H231 . 1.011 no
C23 . H232 . 1.001 no
C23 . H233 . 1.006 no
O25 . C26 . 1.279(12) yes
C26 . C27 . 1.478(15) yes
C26 . C28 . 1.415(15) yes
C27 . H271 . 1.000 no
C27 . H272 . 1.017 no
C27 . H273 . 1.016 no
C28 . C29 . 1.378(15) yes
C28 . H281 . 1.016 no
C29 . C30 . 1.504(16) yes
C29 . O31 . 1.267(13) yes
C30 . H301 . 0.997 no
C30 . H302 . 1.024 no
C30 . H303 . 1.000 no
O32 . C33 . 1.251(13) yes
C33 . C34 . 1.510(16) yes
C33 . C35 . 1.423(15) yes
C34 . H341 . 1.004 no
C34 . H342 . 1.011 no
C34 . H343 . 1.010 no
C35 . C36 . 1.365(11) yes
C35 . H351 . 1.013 no
C36 . C37 . 1.467 yes
C36 . O38 . 1.318 yes
C37 . H371 . 1.000 no
C37 . H372 . 1.000 no
C37 . H373 . 1.000 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C27 . H272 . O17 7_555 177 1.02 2.40 3.415(18) yes
O4 . H20 . O25 . 175 1.02 1.79 2.804(18) yes
O3 . H38 . O24 7_555 160 1.01 1.84 2.816(18) yes
