#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:33:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179251 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/71/4317126.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_4317126
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
UMR 5615 CNRS-Universite Claude Bernard Lyon 1
Campus de la Doua
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 H122 Dy1.98 O42.5 Y7.02'
_chemical_formula_sum            'C80 H122 Dy1.98 O42.5 Y7.02'
_chemical_formula_weight         2709.70
_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             07-12-13
_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                   19.251(3)
_cell_length_b                   19.251(3)
_cell_length_c                   15.5601(4)
_cell_measurement_reflns_used    7013
_cell_measurement_temperature    293
_cell_measurement_theta_max      28
_cell_measurement_theta_min      0
_cell_volume                     5766.6(13)
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.957
_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  0.040
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7331
_diffrn_reflns_theta_full        27.456
_diffrn_reflns_theta_max         28.600
_diffrn_reflns_theta_min         1.309
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.829
_exptl_absorpt_correction_T_max  0.4422
_exptl_absorpt_correction_T_min  0.3789
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2583.660
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.81
_refine_diff_density_min         -1.71
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0136
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4051
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.004429
_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: 
 0.885 0.255 0.610 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0678
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0414
_reflns_limit_h_max              18
_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                4592
_reflns_number_total             7073
_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   0.0359
_oxford_refine_ls_scale          0.1265(5)
_oxford_reflns_number_all        7055
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_structure_analysis_title 'import in P 4/n'
_cod_data_source_file            ic1011082_si_001_2.cif
_cod_data_source_block           cluster2-Y7.02-Dy1.98
_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        5765(2)
_cod_original_sg_symbol_H-M      'P 4/n '
_cod_database_code               4317126
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 0.75 0.75 0.138138(5) 0.0261 0.5243(15) Uani S T P . . . .
Dy1 Dy 0.75 0.75 0.138138(5) 0.0261 0.4757(15) Uani S T P . . . .
Y2 Y 0.75444(1) 0.61649(1) -0.03486(1) 0.0325 0.808(5) Uani . . P . . . .
Dy2 Dy 0.75444(1) 0.61649(1) -0.03486(1) 0.0277 0.192(5) Uani . . P . . . .
Y3 Y 0.84918(1) 0.66239(1) 0.31268(1) 0.0376 0.816(6) Uani . . P . . . .
Dy3 Dy 0.84918(1) 0.66239(1) 0.31268(1) 0.0248 0.184(6) Uani . . P . . . .
O1 O 0.7500 0.7500 0.3289(4) 0.0396 1.0000 Uani S T . . . . .
O2 O 0.7500 0.7500 -0.0514(4) 0.0318 1.0000 Uani S T . . . . .
O3 O 0.82878(17) 0.67602(16) 0.0556(2) 0.0360 1.0000 Uani . . . . . . .
O4 O 0.75539(17) 0.64290(17) 0.2205(2) 0.0356 1.0000 Uani . . . . . . .
O11 O 0.84018(18) 0.66641(18) -0.1337(2) 0.0412 1.0000 Uani . . . . . . .
C12 C 0.8715(3) 0.6379(3) -0.1991(3) 0.0426 1.0000 Uani . . . . . . .
C13 C 0.9027(4) 0.6884(4) -0.2629(4) 0.0675 1.0000 Uani . . . . . . .
C14 C 0.8769(3) 0.5675(3) -0.2128(3) 0.0480 1.0000 Uani . . . . . . .
C15 C 0.8570(3) 0.5161(3) -0.1534(4) 0.0509 1.0000 Uani . . . . . . .
C16 C 0.8679(4) 0.4405(4) -0.1753(6) 0.0776 1.0000 Uani . . . . . . .
O17 O 0.8303(2) 0.5293(2) -0.0820(3) 0.0592 1.0000 Uani . . . . . . .
O18 O 0.6865(2) 0.5213(2) -0.0703(3) 0.0544 1.0000 Uani . . . . . . .
C19 C 0.6882(3) 0.4587(3) -0.0450(4) 0.0523 1.0000 Uani . . . . . . .
C20 C 0.6585(5) 0.4051(4) -0.1058(6) 0.0826 1.0000 Uani . . . . . . .
C21 C 0.7141(3) 0.4368(3) 0.0340(4) 0.0542 1.0000 Uani . . . . . . .
C22 C 0.7434(3) 0.4800(3) 0.0966(4) 0.0442 1.0000 Uani . . . . . . .
C23 C 0.7588(4) 0.4508(3) 0.1839(4) 0.0597 1.0000 Uani . . . . . . .
O24 O 0.7563(2) 0.54441(18) 0.0850(2) 0.0436 1.0000 Uani . . . . . . .
O25 O 0.8976(2) 0.6085(2) 0.1926(2) 0.0473 1.0000 Uani . . . . . . .
C26 C 0.9314(3) 0.5519(3) 0.1815(4) 0.0473 1.0000 Uani . . . . . . .
C27 C 0.9574(4) 0.5391(4) 0.0916(4) 0.0639 1.0000 Uani . . . . . . .
C28 C 0.9444(3) 0.5033(3) 0.2466(4) 0.0553 1.0000 Uani . . . . . . .
C29 C 0.9157(4) 0.5050(3) 0.3288(4) 0.0583 1.0000 Uani . . . . . . .
C30 C 0.9307(7) 0.4460(5) 0.3902(6) 0.1114 1.0000 Uani . . . . . . .
O31 O 0.8755(2) 0.5520(2) 0.3562(3) 0.0593 1.0000 Uani . . . . . . .
O32 O 0.9684(2) 0.6662(2) 0.3435(3) 0.0613 1.0000 Uani . . . . . . .
C33 C 1.0049(3) 0.6846(4) 0.4066(4) 0.0576 1.0000 Uani . . . . . . .
C34 C 1.0800(4) 0.6614(5) 0.4062(6) 0.0871 1.0000 Uani . . . . . . .
C35 C 0.9794(4) 0.7263(4) 0.4752(4) 0.0654 1.0000 Uani . . . . . . .
C36 C 0.9177(3) 0.7620(3) 0.4733(3) 0.0511 1.0000 Uani . . . . . . .
C37 C 0.8994(4) 0.8128(4) 0.5428(4) 0.0739 1.0000 Uani . . . . . . .
O38 O 0.8718(2) 0.75669(19) 0.4116(2) 0.0453 1.0000 Uani . . . . . . .
H131 H 0.9253 0.6630 -0.3112 0.0845 1.0000 Uiso . . . . . . .
H132 H 0.9380 0.7185 -0.2333 0.0845 1.0000 Uiso . . . . . . .
H133 H 0.8651 0.7194 -0.2869 0.0845 1.0000 Uiso . . . . . . .
H141 H 0.8961 0.5513 -0.2694 0.0590 1.0000 Uiso . . . . . . .
H161 H 0.8509 0.4104 -0.1272 0.0972 1.0000 Uiso . . . . . . .
H162 H 0.9177 0.4307 -0.1869 0.0972 1.0000 Uiso . . . . . . .
H163 H 0.8399 0.4286 -0.2288 0.0972 1.0000 Uiso . . . . . . .
H201 H 0.6617 0.3579 -0.0795 0.1061 1.0000 Uiso . . . . . . .
H202 H 0.6839 0.4060 -0.1616 0.1061 1.0000 Uiso . . . . . . .
H203 H 0.6078 0.4159 -0.1171 0.1061 1.0000 Uiso . . . . . . .
H211 H 0.7116 0.3857 0.0475 0.0663 1.0000 Uiso . . . . . . .
H231 H 0.7794 0.4883 0.2211 0.0768 1.0000 Uiso . . . . . . .
H232 H 0.7926 0.4118 0.1789 0.0768 1.0000 Uiso . . . . . . .
H233 H 0.7149 0.4338 0.2111 0.0768 1.0000 Uiso . . . . . . .
H271 H 0.9831 0.4938 0.0892 0.0819 1.0000 Uiso . . . . . . .
H272 H 0.9894 0.5775 0.0738 0.0819 1.0000 Uiso . . . . . . .
H273 H 0.9171 0.5372 0.0508 0.0819 1.0000 Uiso . . . . . . .
H281 H 0.9776 0.4644 0.2332 0.0683 1.0000 Uiso . . . . . . .
H301 H 0.9086 0.4548 0.4473 0.1372 1.0000 Uiso . . . . . . .
H302 H 0.9843 0.4453 0.4014 0.1372 1.0000 Uiso . . . . . . .
H303 H 0.9175 0.4013 0.3667 0.1372 1.0000 Uiso . . . . . . .
H341 H 1.1044 0.6780 0.4594 0.1097 1.0000 Uiso . . . . . . .
H342 H 1.1046 0.6793 0.3545 0.1097 1.0000 Uiso . . . . . . .
H343 H 1.0823 0.6086 0.4056 0.1097 1.0000 Uiso . . . . . . .
H351 H 1.0086 0.7300 0.5290 0.0789 1.0000 Uiso . . . . . . .
H371 H 0.8534 0.8343 0.5312 0.0932 1.0000 Uiso . . . . . . .
H372 H 0.9358 0.8506 0.5454 0.0932 1.0000 Uiso . . . . . . .
H373 H 0.8984 0.7885 0.5998 0.0932 1.0000 Uiso . . . . . . .
H5 H 0.7500 0.7500 0.3938 0.0500 0.5000 Uiso . . . . . . .
H9 H 0.7500 0.7500 -0.1131 0.0500 0.5000 Uiso . . . . . . .
H10 H 0.7534 0.6098 0.1737 0.0500 1.0000 Uiso . . . . . . .
H13 H 0.8467 0.6544 0.0983 0.0500 1.0000 Uiso . . . . . . .
O41 O 0.2500 0.7500 0.5000 0.0951 0.5000 Uani S T . . . . .
H411 H 0.2203 0.7466 0.4474 0.1148 0.1250 Uiso . . . . . . .
H413 H 0.2406 0.7094 0.5383 0.1148 0.1250 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'
Dy -0.1892 4.4098 26.5070 2.1802 17.6383 0.2022 14.5596 12.1899 2.9658 111.8740
4.2973 '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'
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 . Y1 . O4 . 75.87(11) yes
O3 . Dy1 . O4 . 75.87(11) yes
O11 7_565 Y2 . O3 7_565 76.96(11) yes
O11 7_565 Y2 . O2 . 64.76(12) yes
O3 7_565 Y2 . O2 . 65.59(13) yes
O11 7_565 Y2 . O3 . 130.20(12) yes
O3 7_565 Y2 . O3 . 78.93(15) yes
O2 . Y2 . O3 . 65.67(13) yes
O11 7_565 Y2 . O11 . 86.47(16) yes
O3 7_565 Y2 . O11 . 129.88(12) yes
O2 . Y2 . O11 . 64.53(12) yes
O3 . Y2 . O11 . 76.74(11) yes
O11 7_565 Y2 . O17 . 118.81(14) yes
O3 7_565 Y2 . O17 . 157.22(13) yes
O2 . Y2 . O17 . 134.58(13) yes
O3 . Y2 . O17 . 99.17(15) yes
O11 . Y2 . O17 . 70.42(13) yes
O11 7_565 Y2 . O18 . 74.20(13) yes
O3 7_565 Y2 . O18 . 97.83(14) yes
O2 . Y2 . O18 . 138.05(12) yes
O3 . Y2 . O18 . 152.41(13) yes
O11 . Y2 . O18 . 122.72(14) yes
O11 7_565 Y2 . O24 . 136.17(13) yes
O3 7_565 Y2 . O24 . 78.12(12) yes
O2 . Y2 . O24 . 132.37(16) yes
O3 . Y2 . O24 . 78.35(12) yes
O11 . Y2 . O24 . 136.61(12) yes
O17 . Y2 . O18 . 73.23(16) yes
O17 . Y2 . O24 . 79.27(14) yes
O18 . Y2 . O24 . 74.20(13) yes
O11 7_565 Dy2 . O3 7_565 76.96(11) yes
O11 7_565 Dy2 . O2 . 64.76(12) yes
O3 7_565 Dy2 . O2 . 65.59(13) yes
O11 7_565 Dy2 . O3 . 130.20(12) yes
O3 7_565 Dy2 . O3 . 78.93(15) yes
O2 . Dy2 . O3 . 65.67(13) yes
O11 7_565 Dy2 . O11 . 86.47(16) yes
O3 7_565 Dy2 . O11 . 129.88(12) yes
O2 . Dy2 . O11 . 64.53(12) yes
O3 . Dy2 . O11 . 76.74(11) yes
O11 7_565 Dy2 . O17 . 118.81(14) yes
O3 7_565 Dy2 . O17 . 157.22(13) yes
O2 . Dy2 . O17 . 134.58(13) yes
O3 . Dy2 . O17 . 99.17(15) yes
O11 . Dy2 . O17 . 70.42(13) yes
O11 7_565 Dy2 . O18 . 74.20(13) yes
O3 7_565 Dy2 . O18 . 97.83(14) yes
O2 . Dy2 . O18 . 138.05(12) yes
O3 . Dy2 . O18 . 152.41(13) yes
O11 . Dy2 . O18 . 122.72(14) yes
O11 7_565 Dy2 . O24 . 136.17(13) yes
O3 7_565 Dy2 . O24 . 78.12(12) yes
O2 . Dy2 . O24 . 132.37(16) yes
O3 . Dy2 . O24 . 78.35(12) yes
O11 . Dy2 . O24 . 136.61(12) yes
O17 . Dy2 . O18 . 73.23(16) yes
O17 . Dy2 . O24 . 79.27(14) yes
O18 . Dy2 . O24 . 74.20(13) yes
O38 7_565 Y3 . O4 3_655 130.63(12) yes
O38 7_565 Y3 . O1 . 64.68(13) yes
O4 3_655 Y3 . O1 . 66.28(13) yes
O38 7_565 Y3 . O4 . 77.32(12) yes
O4 3_655 Y3 . O4 . 78.07(15) yes
O1 . Y3 . O4 . 65.78(13) yes
O38 7_565 Y3 . O25 . 132.52(14) yes
O4 3_655 Y3 . O25 . 79.66(12) yes
O1 . Y3 . O25 . 132.10(17) yes
O4 . Y3 . O25 . 75.27(12) yes
O38 7_565 Y3 . O31 . 74.02(14) yes
O4 3_655 Y3 . O31 . 153.31(13) yes
O1 . Y3 . O31 . 138.45(13) yes
O4 . Y3 . O31 . 101.75(15) yes
O25 . Y3 . O31 . 74.60(14) yes
O38 7_565 Y3 . O32 . 126.33(14) yes
O4 3_655 Y3 . O32 . 92.20(14) yes
O1 . Y3 . O32 . 133.55(13) yes
O4 . Y3 . O32 . 152.46(14) yes
O25 . Y3 . O32 . 77.67(15) yes
O38 7_565 Y3 . O38 . 86.15(17) yes
O4 3_655 Y3 . O38 . 78.51(12) yes
O1 . Y3 . O38 . 65.01(13) yes
O4 . Y3 . O38 . 130.56(12) yes
O25 . Y3 . O38 . 140.51(14) yes
O31 . Y3 . O32 . 75.63(16) yes
O31 . Y3 . O38 . 117.97(15) yes
O32 . Y3 . O38 . 70.74(14) yes
O38 7_565 Dy3 . O4 3_655 130.63(12) yes
O38 7_565 Dy3 . O1 . 64.68(13) yes
O4 3_655 Dy3 . O1 . 66.28(13) yes
O38 7_565 Dy3 . O4 . 77.32(12) yes
O4 3_655 Dy3 . O4 . 78.07(15) yes
O1 . Dy3 . O4 . 65.78(13) yes
O38 7_565 Dy3 . O25 . 132.52(14) yes
O4 3_655 Dy3 . O25 . 79.66(12) yes
O1 . Dy3 . O25 . 132.10(17) yes
O4 . Dy3 . O25 . 75.27(12) yes
O38 7_565 Dy3 . O31 . 74.02(14) yes
O4 3_655 Dy3 . O31 . 153.31(13) yes
O1 . Dy3 . O31 . 138.45(13) yes
O4 . Dy3 . O31 . 101.75(15) yes
O25 . Dy3 . O31 . 74.60(14) yes
O38 7_565 Dy3 . O32 . 126.33(14) yes
O4 3_655 Dy3 . O32 . 92.20(14) yes
O1 . Dy3 . O32 . 133.55(13) yes
O4 . Dy3 . O32 . 152.46(14) yes
O25 . Dy3 . O32 . 77.67(15) yes
O38 7_565 Dy3 . O38 . 86.15(17) yes
O4 3_655 Dy3 . O38 . 78.51(12) yes
O1 . Dy3 . O38 . 65.01(13) yes
O4 . Dy3 . O38 . 130.56(12) yes
O25 . Dy3 . O38 . 140.51(14) yes
O31 . Dy3 . O32 . 75.63(16) yes
O31 . Dy3 . O38 . 117.97(15) yes
O32 . Dy3 . O38 . 70.74(14) yes
Dy3 . O1 . Dy3 5_665 168.7(3) yes
Dy3 . O1 . Dy3 3_655 89.45(3) yes
Dy3 5_665 O1 . Dy3 3_655 89.45(3) yes
Dy3 . O1 . Dy3 7_565 89.45(3) yes
Dy3 5_665 O1 . Dy3 7_565 89.45(3) yes
Dy3 3_655 O1 . Dy3 7_565 168.7(3) yes
Dy3 . O1 . Y3 5_665 168.7(3) yes
Dy3 3_655 O1 . Y3 5_665 89.45(3) yes
Dy3 7_565 O1 . Y3 5_665 89.45(3) yes
Dy3 5_665 O1 . Y3 . 168.7(3) yes
Dy3 3_655 O1 . Y3 . 89.45(3) yes
Dy3 7_565 O1 . Y3 . 89.45(3) yes
Y3 5_665 O1 . Y3 . 168.7(3) yes
Dy3 . O1 . Y3 3_655 89.45(3) yes
Dy3 5_665 O1 . Y3 3_655 89.45(3) yes
Dy3 7_565 O1 . Y3 3_655 168.7(3) yes
Y3 5_665 O1 . Y3 3_655 89.45(3) yes
Dy3 . O1 . Y3 7_565 89.45(3) yes
Dy3 5_665 O1 . Y3 7_565 89.45(3) yes
Dy3 3_655 O1 . Y3 7_565 168.7(3) yes
Y3 5_665 O1 . Y3 7_565 89.45(3) yes
Dy3 . O1 . H5 . 95.6 no
Dy3 5_665 O1 . H5 . 95.6 no
Dy3 3_655 O1 . H5 . 95.6 no
Dy3 7_565 O1 . H5 . 95.6 no
Y3 5_665 O1 . H5 . 95.6 no
Y3 . O1 . Y3 3_655 89.45(3) yes
Y3 . O1 . Y3 7_565 89.45(3) yes
Y3 3_655 O1 . Y3 7_565 168.7(3) yes
Y3 . O1 . H5 . 95.6 no
Y3 3_655 O1 . H5 . 95.6 no
Y3 7_565 O1 . H5 . 95.6 no
Dy2 . O2 . Dy2 3_655 89.43(3) yes
Dy2 . O2 . Dy2 5_665 168.6(3) yes
Dy2 3_655 O2 . Dy2 5_665 89.43(3) yes
Dy2 . O2 . Dy2 7_565 89.43(3) yes
Dy2 3_655 O2 . Dy2 7_565 168.6(3) yes
Dy2 5_665 O2 . Dy2 7_565 89.43(3) yes
Dy2 . O2 . Y2 5_665 168.6(3) yes
Dy2 3_655 O2 . Y2 5_665 89.43(3) yes
Dy2 7_565 O2 . Y2 5_665 89.43(3) yes
Dy2 3_655 O2 . Y2 . 89.43(3) yes
Dy2 5_665 O2 . Y2 . 168.6(3) yes
Dy2 7_565 O2 . Y2 . 89.43(3) yes
Y2 5_665 O2 . Y2 . 168.6(3) yes
Dy2 . O2 . Y2 3_655 89.43(3) yes
Dy2 5_665 O2 . Y2 3_655 89.43(3) yes
Dy2 7_565 O2 . Y2 3_655 168.6(3) yes
Y2 5_665 O2 . Y2 3_655 89.43(3) yes
Dy2 . O2 . Y2 7_565 89.43(3) yes
Dy2 3_655 O2 . Y2 7_565 168.6(3) yes
Dy2 5_665 O2 . Y2 7_565 89.43(3) yes
Y2 5_665 O2 . Y2 7_565 89.43(3) yes
Dy2 . O2 . H9 . 95.7 no
Dy2 3_655 O2 . H9 . 95.7 no
Dy2 5_665 O2 . H9 . 95.7 no
Dy2 7_565 O2 . H9 . 95.7 no
Y2 5_665 O2 . H9 . 95.7 no
Y2 . O2 . Y2 3_655 89.43(3) yes
Y2 . O2 . Y2 7_565 89.43(3) yes
Y2 3_655 O2 . Y2 7_565 168.6(3) yes
Y2 . O2 . H9 . 95.7 no
Y2 3_655 O2 . H9 . 95.7 no
Y2 7_565 O2 . H9 . 95.7 no
Dy1 . O3 . Dy2 3_655 102.79(12) yes
Y1 . O3 . Dy2 3_655 102.79(12) yes
Dy1 . O3 . Dy2 . 102.97(13) yes
Y1 . O3 . Dy2 . 102.97(13) yes
Dy2 3_655 O3 . Dy2 . 103.57(12) yes
Dy1 . O3 . Y2 3_655 102.79(12) yes
Y1 . O3 . Y2 3_655 102.79(12) yes
Dy2 . O3 . Y2 3_655 103.57(12) yes
Dy1 . O3 . Y2 . 102.97(13) yes
Y1 . O3 . Y2 . 102.97(13) yes
Dy2 3_655 O3 . Y2 . 103.57(12) yes
Y2 3_655 O3 . Y2 . 103.57(12) yes
Dy1 . O3 . H13 . 97.3 no
Y1 . O3 . H13 . 97.3 no
Dy2 3_655 O3 . H13 . 127.2 no
Dy2 . O3 . H13 . 118.7 no
Y2 3_655 O3 . H13 . 127.2 no
Y2 . O3 . H13 . 118.7 no
Dy1 . O4 . Dy3 . 102.73(12) yes
Y1 . O4 . Dy3 . 102.73(12) yes
Dy1 . O4 . Y3 . 102.73(12) yes
Y1 . O4 . Y3 . 102.73(12) yes
Dy1 . O4 . Dy3 7_565 103.85(12) yes
Y1 . O4 . Dy3 7_565 103.85(12) yes
Dy3 . O4 . Dy3 7_565 102.01(12) yes
Y3 . O4 . Dy3 7_565 102.01(12) yes
Dy1 . O4 . Y3 7_565 103.85(12) yes
Y1 . O4 . Y3 7_565 103.85(12) yes
Dy3 . O4 . Y3 7_565 102.01(12) yes
Y3 . O4 . Y3 7_565 102.01(12) yes
Dy1 . O4 . H10 . 99.2 no
Y1 . O4 . H10 . 99.2 no
Dy3 . O4 . H10 . 126.7 no
Y3 . O4 . H10 . 126.7 no
Dy3 7_565 O4 . H10 . 118.9 no
Y3 7_565 O4 . H10 . 118.9 no
Dy2 . O11 . Dy2 3_655 96.18(12) yes
Dy2 3_655 O11 . Y2 . 96.18(12) yes
Dy2 . O11 . Y2 3_655 96.18(12) yes
Y2 . O11 . Y2 3_655 96.18(12) yes
Dy2 . O11 . C12 . 129.4(3) yes
Dy2 3_655 O11 . C12 . 128.8(3) yes
Y2 . O11 . C12 . 129.4(3) yes
Y2 3_655 O11 . C12 . 128.8(3) yes
O11 . C12 . C13 . 115.1(5) yes
O11 . C12 . C14 . 124.8(5) yes
C13 . C12 . C14 . 120.1(5) yes
C12 . C13 . H131 . 110.5 no
C12 . C13 . H132 . 109.8 no
H131 . C13 . H132 . 109.4 no
C12 . C13 . H133 . 109.8 no
H131 . C13 . H133 . 109.0 no
H132 . C13 . H133 . 108.3 no
C12 . C14 . C15 . 124.8(5) yes
C12 . C14 . H141 . 117.9 no
C15 . C14 . H141 . 117.3 no
C14 . C15 . C16 . 119.4(6) yes
C14 . C15 . O17 . 123.5(5) yes
C16 . C15 . O17 . 117.0(6) yes
C15 . C16 . H161 . 110.0 no
C15 . C16 . H162 . 110.9 no
H161 . C16 . H162 . 109.9 no
C15 . C16 . H163 . 109.2 no
H161 . C16 . H163 . 108.0 no
H162 . C16 . H163 . 108.7 no
Dy2 . O17 . C15 . 132.9(4) yes
C15 . O17 . Y2 . 132.9(4) yes
Dy2 . O18 . C19 . 131.5(4) yes
Y2 . O18 . C19 . 131.5(4) yes
O18 . C19 . C20 . 116.4(6) yes
O18 . C19 . C21 . 124.8(5) yes
C20 . C19 . C21 . 118.8(6) yes
C19 . C20 . H201 . 110.0 no
C19 . C20 . H202 . 110.4 no
H201 . C20 . H202 . 109.9 no
C19 . C20 . H203 . 109.5 no
H201 . C20 . H203 . 108.5 no
H202 . C20 . H203 . 108.6 no
C19 . C21 . C22 . 125.5(5) yes
C19 . C21 . H211 . 117.5 no
C22 . C21 . H211 . 117.0 no
C21 . C22 . C23 . 119.2(5) yes
C21 . C22 . O24 . 123.8(5) yes
C23 . C22 . O24 . 117.0(5) yes
C22 . C23 . H231 . 109.3 no
C22 . C23 . H232 . 109.9 no
H231 . C23 . H232 . 109.2 no
C22 . C23 . H233 . 109.8 no
H231 . C23 . H233 . 108.8 no
H232 . C23 . H233 . 109.8 no
C22 . O24 . Dy2 . 133.6(3) yes
C22 . O24 . Y2 . 133.6(3) yes
Dy3 . O25 . C26 . 133.7(3) yes
Y3 . O25 . C26 . 133.7(3) yes
O25 . C26 . C27 . 115.7(5) yes
O25 . C26 . C28 . 124.1(5) yes
C27 . C26 . C28 . 120.2(5) yes
C26 . C27 . H271 . 109.9 no
C26 . C27 . H272 . 109.8 no
H271 . C27 . H272 . 109.2 no
C26 . C27 . H273 . 109.7 no
H271 . C27 . H273 . 109.0 no
H272 . C27 . H273 . 109.2 no
C26 . C28 . C29 . 125.3(5) yes
C26 . C28 . H281 . 117.4 no
C29 . C28 . H281 . 117.3 no
C28 . C29 . C30 . 119.1(6) yes
C28 . C29 . O31 . 124.6(5) yes
C30 . C29 . O31 . 116.2(6) yes
C29 . C30 . H301 . 110.6 no
C29 . C30 . H302 . 107.6 no
H301 . C30 . H302 . 105.8 no
C29 . C30 . H303 . 112.3 no
H301 . C30 . H303 . 112.1 no
H302 . C30 . H303 . 108.1 no
C29 . O31 . Dy3 . 134.5(4) yes
C29 . O31 . Y3 . 134.5(4) yes
Dy3 . O32 . C33 . 135.6(4) yes
Y3 . O32 . C33 . 135.6(4) yes
O32 . C33 . C34 . 116.6(6) yes
O32 . C33 . C35 . 123.5(6) yes
C34 . C33 . C35 . 120.0(6) yes
C33 . C34 . H341 . 110.5 no
C33 . C34 . H342 . 110.8 no
H341 . C34 . H342 . 109.4 no
C33 . C34 . H343 . 109.7 no
H341 . C34 . H343 . 107.8 no
H342 . C34 . H343 . 108.6 no
C33 . C35 . C36 . 124.3(5) yes
C33 . C35 . H351 . 118.0 no
C36 . C35 . H351 . 117.7 no
C35 . C36 . C37 . 120.9(6) yes
C35 . C36 . O38 . 124.2(6) yes
C37 . C36 . O38 . 115.0(5) yes
C36 . C37 . H371 . 110.4 no
C36 . C37 . H372 . 109.6 no
H371 . C37 . H372 . 109.0 no
C36 . C37 . H373 . 109.8 no
H371 . C37 . H373 . 109.7 no
H372 . C37 . H373 . 108.4 no
Dy3 3_655 O38 . Dy3 . 95.58(12) yes
Dy3 . O38 . Y3 3_655 95.58(12) yes
Dy3 3_655 O38 . Y3 . 95.58(12) yes
Y3 3_655 O38 . Y3 . 95.58(12) yes
Dy3 3_655 O38 . C36 . 125.9(3) yes
Dy3 . O38 . C36 . 130.3(4) yes
Y3 3_655 O38 . C36 . 125.9(3) yes
Y3 . O38 . C36 . 130.3(4) yes
H413 4_466 O41 . H413 5_565 110.8 no
H413 4_466 O41 . H413 8_656 106.8 no
H413 5_565 O41 . H413 8_656 110.8 no
H413 4_466 O41 . H411 4_466 109.5 no
H413 5_565 O41 . H411 4_466 22.6 no
H413 8_656 O41 . H411 4_466 129.9 no
H413 4_466 O41 . H411 5_565 87.0 no
H413 5_565 O41 . H411 5_565 109.5 no
H413 8_656 O41 . H411 5_565 22.6 no
H411 4_466 O41 . H411 5_565 132.0 no
H413 4_466 O41 . H411 8_656 129.9 no
H413 5_565 O41 . H411 8_656 87.0 no
H413 8_656 O41 . H411 8_656 109.5 no
H411 4_466 O41 . H411 8_656 70.3 no
H411 5_565 O41 . H411 8_656 132.0 no
H413 4_466 O41 . H411 . 22.6 no
H413 5_565 O41 . H411 . 129.9 no
H413 8_656 O41 . H411 . 87.0 no
H411 4_466 O41 . H411 . 132.0 no
H411 5_565 O41 . H411 . 70.3 no
H413 4_466 O41 . H413 . 110.8 no
H413 5_565 O41 . H413 . 106.8 no
H413 8_656 O41 . H413 . 110.8 no
H411 4_466 O41 . H413 . 87.0 no
H411 5_565 O41 . H413 . 129.9 no
H411 8_656 O41 . H411 . 132.0 no
H411 8_656 O41 . H413 . 22.6 no
H411 . O41 . H413 . 109.5 no
O41 . H411 . H413 4_466 78.7 no
O41 . H413 . H411 8_656 78.7 no
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 . 2.445(3) yes
Y1 . O4 . 2.429(3) yes
Dy1 . O3 . 2.445(3) yes
Dy1 . O4 . 2.429(3) yes
Y2 . O11 7_565 2.435(3) yes
Y2 . O3 7_565 2.318(3) yes
Y2 . O2 . 2.5845(8) yes
Y2 . O3 . 2.311(3) yes
Y2 . O11 . 2.452(3) yes
Y2 . O17 . 2.342(4) yes
Y2 . O18 . 2.319(4) yes
Y2 . O24 . 2.325(3) yes
Dy2 . O11 7_565 2.435(3) yes
Dy2 . O3 7_565 2.318(3) yes
Dy2 . O2 . 2.5845(8) yes
Dy2 . O3 . 2.311(3) yes
Dy2 . O11 . 2.452(3) yes
Dy2 . O17 . 2.342(4) yes
Dy2 . O18 . 2.319(4) yes
Dy2 . O24 . 2.325(3) yes
Y3 . O38 7_565 2.444(4) yes
Y3 . O4 3_655 2.299(3) yes
Y3 . O1 . 2.5601(7) yes
Y3 . O4 . 2.336(3) yes
Y3 . O25 . 2.331(4) yes
Y3 . O31 . 2.288(4) yes
Y3 . O32 . 2.345(4) yes
Y3 . O38 . 2.420(4) yes
Dy3 . O38 7_565 2.444(4) yes
Dy3 . O4 3_655 2.299(3) yes
Dy3 . O1 . 2.5601(7) yes
Dy3 . O4 . 2.336(3) yes
Dy3 . O25 . 2.331(4) yes
Dy3 . O31 . 2.288(4) yes
Dy3 . O32 . 2.345(4) yes
Dy3 . O38 . 2.420(4) yes
O1 . H5 . 1.011 no
O2 . H9 . 0.960 no
O3 . H13 . 0.856 no
O4 . H10 . 0.968 no
O11 . C12 . 1.304(6) yes
C12 . C13 . 1.514(8) yes
C12 . C14 . 1.376(8) yes
C13 . H131 . 0.996 no
C13 . H132 . 1.004 no
C13 . H133 . 1.010 no
C14 . C15 . 1.407(8) yes
C14 . H141 . 1.005 no
C15 . C16 . 1.510(9) yes
C15 . O17 . 1.250(7) yes
C16 . H161 . 1.002 no
C16 . H162 . 0.993 no
C16 . H163 . 1.017 no
O18 . C19 . 1.268(7) yes
C19 . C20 . 1.511(9) yes
C19 . C21 . 1.392(9) yes
C20 . H201 . 0.999 no
C20 . H202 . 0.996 no
C20 . H203 . 1.014 no
C21 . C22 . 1.399(8) yes
C21 . H211 . 1.008 no
C22 . C23 . 1.498(8) yes
C22 . O24 . 1.277(6) yes
C23 . H231 . 1.008 no
C23 . H232 . 0.996 no
C23 . H233 . 1.000 no
O25 . C26 . 1.281(6) yes
C26 . C27 . 1.506(8) yes
C26 . C28 . 1.400(8) yes
C27 . H271 . 1.002 no
C27 . H272 . 1.001 no
C27 . H273 . 1.003 no
C28 . C29 . 1.394(9) yes
C28 . H281 . 1.006 no
C29 . C30 . 1.512(10) yes
C29 . O31 . 1.264(7) yes
C30 . H301 . 0.999 no
C30 . H302 . 1.047 no
C30 . H303 . 0.969 no
O32 . C33 . 1.258(7) yes
C33 . C34 . 1.514(10) yes
C33 . C35 . 1.423(10) yes
C34 . H341 . 1.005 no
C34 . H342 . 0.995 no
C34 . H343 . 1.016 no
C35 . C36 . 1.373(10) yes
C35 . H351 . 1.010 no
C36 . C37 . 1.500(9) yes
C36 . O38 . 1.307(7) yes
C37 . H371 . 0.995 no
C37 . H372 . 1.011 no
C37 . H373 . 1.003 no
O41 . H413 4_466 1.000 no
O41 . H413 5_565 1.000 no
O41 . H413 8_656 1.000 no
O41 . H411 4_466 1.000 no
O41 . H411 5_565 1.000 no
O41 . H411 8_656 1.000 no
O41 . H411 . 1.000 no
O41 . H413 . 1.000 no
H411 . H413 4_466 0.392 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
O4 . H10 . O24 . 176 0.97 1.87 2.835(10) yes
O3 . H13 . O25 . 174 0.86 1.97 2.827(10) yes
