#------------------------------------------------------------------------------
#$Date: 2021-10-06 17:44:22 +0200 (Wed 06 de Oct de 2021) $
#$Revision: 269736 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/79/7707992.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_7707992
loop_
_publ_author_name
'Bovkunova, Anna A.'
'Bazhina, Evgeniya S.'
'Evstifeev, Igor S.'
'Nelyubina, Yulia V.'
'Shmelev, Maxim A.'
'Babeshkin, Konstantin A.'
'Efimov, Nikolay N.'
'Kiskin, Mikhail A.'
'Eremenko, Igor L.'
_publ_section_title
;
 Two types of Ln₂Cu₂ hydroxo-trimethylacetate
 complexes with 0D and 1D motifs: synthetic features, structural
 differences, and slow magnetic relaxation.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12275
_journal_page_last               12286
_journal_paper_doi               10.1039/d1dt01161h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C27 H52 Cu Dy Na O12, C2 H6 O'
_chemical_formula_sum            'C29 H58 Cu Dy Na O13'
_chemical_formula_weight         863.78
_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_date             2021-03-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-03-25 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                111.336(4)
_cell_angle_beta                 92.570(4)
_cell_angle_gamma                110.320(3)
_cell_formula_units_Z            2
_cell_length_a                   11.8623(11)
_cell_length_b                   13.4002(13)
_cell_length_c                   14.7222(18)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      30.21
_cell_measurement_theta_min      2.16
_cell_volume                     2004.5(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            62544
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.625
_exptl_absorpt_coefficient_mu    2.443
_exptl_absorpt_correction_T_max  0.3812
_exptl_absorpt_correction_T_min  0.2758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0719 before and 0.0370 after correction. The Ratio of minimum to maximum transmission is 0.7235. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       prism
_exptl_crystal_F_000             884
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7757
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0092P)²+4.0763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0592
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7263
_reflns_number_total             7757
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01161h2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7707992--7707995.cif.'
_cod_database_code               7707992
_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_max   0.641
_shelx_estimated_absorpt_t_min   0.580
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C15A-C16A \\sim C15A-C14A \\sim C16A-C14A \\sim C14-C16 \\sim C16-C15
 with sigma of 0.04
 C13B-C13 \\sim C13B-C15A \\sim C13B-C16A \\sim C13B-C14A \\sim C13B-C14 \\sim
C13B-C16 \\sim C13B-C15
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C24) = Uanis(C24A)
Uanis(C25) = Uanis(C25A)
Uanis(C18) = Uanis(C21)
Uanis(C2) = Uanis(C3A)
Uanis(C20) = Uanis(C19A)
4. Others
 Sof(C24)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C26)=Sof(H26D)=Sof(H26E)=Sof(H26F)=
 Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C25)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(2)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(2)
 Sof(C21)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C19)=Sof(H19D)=Sof(H19E)=Sof(H19F)=
 Sof(C20)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(3)
 Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21A)=Sof(H21A)=Sof(H21B)=
 Sof(H21C)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(3)
 Sof(O13A)=Sof(H13A)=Sof(C28)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C27)=Sof(H27C)=
 Sof(H27D)=1-FVAR(4)
 Sof(O13)=Sof(H13)=Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(C28A)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=FVAR(4)
 Sof(C14)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C16)=Sof(H16D)=Sof(H16E)=Sof(H16F)=
 Sof(C15)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(5)
 Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16A)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(5)
5.a Riding coordinates:
 C14(H14D,H14E,H14F), C15(H15D,H15E,H15F)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C27A(H27A,H27B), C27(H27C,H27D)
5.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C7(H7A,H7B,
 H7C), C26A(H26A,H26B,H26C), C25(H25A,H25B,H25C), C24A(H24A,H24B,H24C),
 C24(H24D,H24E,H24F), C26(H26D,H26E,H26F), C25A(H25D,H25E,H25F), C4(H4A,H4B,
 H4C), C5(H5A,H5B,H5C), C3(H3A,H3B,H3C), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,
 H5AC), C3A(H3AA,H3AB,H3AC), C20A(H20A,H20B,H20C), C21A(H21A,H21B,H21C),
 C19A(H19A,H19B,H19C), C21(H21D,H21E,H21F), C19(H19D,H19E,H19F), C20(H20D,H20E,
 H20F), C28A(H28A,H28B,H28C), C28(H28D,H28E,H28F), C15A(H15A,H15B,H15C),
 C16A(H16A,H16B,H16C), C14A(H14A,H14B,H14C), C16(H16D,H16E,H16F)
5.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O13(H13), O13A(H13A)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Dy1 Dy 0.50058(2) 0.65805(2) 0.22055(2) 0.03300(5) Uani 1 1 d . . . . .
Cu1 Cu 0.46500(4) 0.39495(3) 0.02619(3) 0.03456(9) Uani 1 1 d . . . . .
Na1 Na 0.59086(15) 1.11659(14) 0.60190(11) 0.0632(4) Uani 1 1 d . . . . .
O10 O 0.4293(2) 0.43799(17) -0.08270(16) 0.0328(5) Uani 1 1 d . . . . .
O7 O 0.3279(2) 0.4714(2) 0.13452(18) 0.0493(6) Uani 1 1 d . . . . .
O11 O 0.3420(2) 0.23647(18) -0.03580(17) 0.0450(6) Uani 1 1 d . . . . .
O9 O 0.5257(2) 0.36552(19) 0.13457(17) 0.0462(6) Uani 1 1 d . . . . .
O1 O 0.6080(2) 1.32698(19) 0.91571(17) 0.0454(6) Uani 1 1 d . . . . .
O5 O 0.5693(2) 0.7834(2) 0.38153(17) 0.0478(6) Uani 1 1 d . . . . .
O8 O 0.5649(2) 0.5339(2) 0.26306(17) 0.0481(6) Uani 1 1 d . . . . .
O12 O 0.3432(2) 0.19614(19) -0.19680(18) 0.0490(6) Uani 1 1 d . . . . .
O6 O 0.3225(3) 0.5759(2) 0.2858(2) 0.0626(8) Uani 1 1 d . . . . .
O2 O 0.6001(3) 1.2067(2) 0.76622(18) 0.0559(7) Uani 1 1 d . . . . .
O4 O 0.5989(3) 0.9473(3) 0.5043(2) 0.0794(10) Uani 1 1 d . . . . .
C8 C 0.6333(3) 0.8686(3) 0.4607(2) 0.0424(8) Uani 1 1 d . . . . .
C17 C 0.2800(3) 0.4809(3) 0.2096(3) 0.0462(8) Uani 1 1 d . . . . .
C1 C 0.6247(3) 1.2390(3) 0.8591(3) 0.0420(8) Uani 1 1 d . . . . .
C22 C 0.3035(3) 0.1717(3) -0.1268(3) 0.0419(8) Uani 1 1 d . . . . .
C23 C 0.1974(4) 0.0535(3) -0.1543(3) 0.0565(10) Uani 1 1 d . . . . .
C18 C 0.1731(4) 0.3773(4) 0.2107(4) 0.0652(11) Uani 1 1 d . . . . .
C9 C 0.7533(3) 0.8719(3) 0.5048(3) 0.0486(9) Uani 1 1 d . . . . .
C12 C 0.8074(4) 0.8055(5) 0.4233(4) 0.0811(15) Uani 1 1 d . . . . .
H12A H 0.7522 0.7252 0.3918 0.122 Uiso 1 1 calc R U . . .
H12B H 0.8848 0.8110 0.4520 0.122 Uiso 1 1 calc R U . . .
H12C H 0.8193 0.8385 0.3747 0.122 Uiso 1 1 calc R U . . .
C11 C 0.7239(6) 0.8139(6) 0.5766(5) 0.109(2) Uani 1 1 d . . . . .
H11A H 0.6867 0.8539 0.6260 0.164 Uiso 1 1 calc R U . . .
H11B H 0.7981 0.8167 0.6083 0.164 Uiso 1 1 calc R U . . .
H11C H 0.6684 0.7343 0.5410 0.164 Uiso 1 1 calc R U . . .
C10 C 0.8443(5) 0.9969(4) 0.5593(4) 0.0948(18) Uani 1 1 d . . . . .
H10A H 0.8599 1.0338 0.5135 0.142 Uiso 1 1 calc R U . . .
H10B H 0.9196 0.9979 0.5873 0.142 Uiso 1 1 calc R U . . .
H10C H 0.8111 1.0381 0.6115 0.142 Uiso 1 1 calc R U . . .
O3 O 0.7509(4) 1.2620(3) 0.5885(3) 0.1062(14) Uani 1 1 d . . . . .
H3 H 0.7373 1.3199 0.6194 0.159 Uiso 1 1 calc R U . . .
C6 C 0.7869(9) 1.2666(8) 0.5008(6) 0.141(3) Uani 1 1 d . . . . .
H6A H 0.7504 1.3118 0.4809 0.169 Uiso 1 1 calc R U . . .
H6B H 0.7534 1.1882 0.4493 0.169 Uiso 1 1 calc R U . . .
C7 C 0.9113(9) 1.3134(9) 0.5048(8) 0.178(4) Uani 1 1 d . . . . .
H7A H 0.9279 1.2855 0.4390 0.267 Uiso 1 1 calc R U . . .
H7B H 0.9525 1.2906 0.5464 0.267 Uiso 1 1 calc R U . . .
H7C H 0.9402 1.3967 0.5317 0.267 Uiso 1 1 calc R U . . .
C13B C 0.6086(4) 0.3869(3) 0.2946(3) 0.0527(9) Uani 1 1 d D . . . .
C2 C 0.6711(4) 1.1695(3) 0.9023(3) 0.0545(9) Uani 1 1 d . . . . .
C13 C 0.5624(3) 0.4325(3) 0.2252(2) 0.0394(7) Uani 1 1 d D . . . .
C26A C 0.2085(9) -0.0360(5) -0.2500(7) 0.117(4) Uani 0.848(10) 1 d . . P A 1
H26A H 0.2000 -0.0132 -0.3038 0.176 Uiso 0.848(10) 1 calc R U P A 1
H26B H 0.1452 -0.1109 -0.2648 0.176 Uiso 0.848(10) 1 calc R U P A 1
H26C H 0.2873 -0.0401 -0.2415 0.176 Uiso 0.848(10) 1 calc R U P A 1
C25 C 0.0800(6) 0.0706(6) -0.1709(7) 0.108(3) Uani 0.848(10) 1 d . . P A 1
H25A H 0.0692 0.1206 -0.1090 0.162 Uiso 0.848(10) 1 calc R U P A 1
H25B H 0.0119 -0.0034 -0.1962 0.162 Uiso 0.848(10) 1 calc R U P A 1
H25C H 0.0842 0.1054 -0.2179 0.162 Uiso 0.848(10) 1 calc R U P A 1
C24A C 0.2003(8) 0.0120(6) -0.0702(7) 0.100(3) Uani 0.848(10) 1 d . . P A 1
H24A H 0.2768 0.0044 -0.0594 0.151 Uiso 0.848(10) 1 calc R U P A 1
H24B H 0.1339 -0.0619 -0.0883 0.151 Uiso 0.848(10) 1 calc R U P A 1
H24C H 0.1922 0.0677 -0.0104 0.151 Uiso 0.848(10) 1 calc R U P A 1
C24 C 0.152(5) 0.039(4) -0.073(4) 0.100(3) Uani 0.152(10) 1 d . . P A 2
H24D H 0.2191 0.0586 -0.0219 0.151 Uiso 0.152(10) 1 calc R U P A 2
H24E H 0.0977 -0.0409 -0.0926 0.151 Uiso 0.152(10) 1 calc R U P A 2
H24F H 0.1087 0.0884 -0.0483 0.151 Uiso 0.152(10) 1 calc R U P A 2
C26 C 0.257(4) -0.038(3) -0.180(4) 0.094(14) Uani 0.152(10) 1 d . . P A 2
H26D H 0.2680 -0.0601 -0.2477 0.141 Uiso 0.152(10) 1 calc R U P A 2
H26E H 0.2047 -0.1060 -0.1715 0.141 Uiso 0.152(10) 1 calc R U P A 2
H26F H 0.3354 -0.0053 -0.1366 0.141 Uiso 0.152(10) 1 calc R U P A 2
C25A C 0.121(4) 0.013(4) -0.251(4) 0.108(3) Uani 0.152(10) 1 d . . P A 2
H25D H 0.0636 0.0499 -0.2445 0.162 Uiso 0.152(10) 1 calc R U P A 2
H25E H 0.0763 -0.0702 -0.2765 0.162 Uiso 0.152(10) 1 calc R U P A 2
H25F H 0.1713 0.0310 -0.2966 0.162 Uiso 0.152(10) 1 calc R U P A 2
C4 C 0.5597(7) 1.0963(7) 0.9319(7) 0.104(3) Uani 0.860(7) 1 d . . P B 1
H4A H 0.5303 1.1469 0.9801 0.157 Uiso 0.860(7) 1 calc R U P B 1
H4B H 0.5832 1.0503 0.9599 0.157 Uiso 0.860(7) 1 calc R U P B 1
H4C H 0.4959 1.0459 0.8741 0.157 Uiso 0.860(7) 1 calc R U P B 1
C5 C 0.7149(9) 1.0883(7) 0.8267(6) 0.108(3) Uani 0.860(7) 1 d . . P B 1
H5A H 0.6475 1.0316 0.7734 0.162 Uiso 0.860(7) 1 calc R U P B 1
H5B H 0.7478 1.0497 0.8576 0.162 Uiso 0.860(7) 1 calc R U P B 1
H5C H 0.7775 1.1319 0.8009 0.162 Uiso 0.860(7) 1 calc R U P B 1
C3 C 0.7658(8) 1.2512(7) 0.9956(6) 0.114(3) Uani 0.860(7) 1 d . . P B 1
H3A H 0.8317 1.3055 0.9809 0.171 Uiso 0.860(7) 1 calc R U P B 1
H3B H 0.7972 1.2074 1.0210 0.171 Uiso 0.860(7) 1 calc R U P B 1
H3C H 0.7291 1.2927 1.0444 0.171 Uiso 0.860(7) 1 calc R U P B 1
C4A C 0.657(5) 1.194(4) 1.005(3) 0.085(14) Uani 0.140(7) 1 d . . P B 2
H4AA H 0.6303 1.2577 1.0287 0.127 Uiso 0.140(7) 1 calc R U P B 2
H4AB H 0.7337 1.2149 1.0454 0.127 Uiso 0.140(7) 1 calc R U P B 2
H4AC H 0.5966 1.1265 1.0083 0.127 Uiso 0.140(7) 1 calc R U P B 2
C5A C 0.601(4) 1.039(3) 0.835(3) 0.086(14) Uani 0.140(7) 1 d . . P B 2
H5AA H 0.5161 1.0159 0.8410 0.129 Uiso 0.140(7) 1 calc R U P B 2
H5AB H 0.6358 0.9937 0.8544 0.129 Uiso 0.140(7) 1 calc R U P B 2
H5AC H 0.6059 1.0263 0.7668 0.129 Uiso 0.140(7) 1 calc R U P B 2
C3A C 0.808(3) 1.200(3) 0.884(2) 0.0545(9) Uani 0.140(7) 1 d . . P B 2
H3AA H 0.8074 1.1795 0.8148 0.082 Uiso 0.140(7) 1 calc R U P B 2
H3AB H 0.8434 1.1564 0.9068 0.082 Uiso 0.140(7) 1 calc R U P B 2
H3AC H 0.8549 1.2815 0.9208 0.082 Uiso 0.140(7) 1 calc R U P B 2
C20A C 0.0809(8) 0.3245(10) 0.1147(10) 0.158(6) Uani 0.746(8) 1 d . . P C 1
H20A H 0.0513 0.3812 0.1106 0.237 Uiso 0.746(8) 1 calc R U P C 1
H20B H 0.0136 0.2581 0.1132 0.237 Uiso 0.746(8) 1 calc R U P C 1
H20C H 0.1195 0.3008 0.0593 0.237 Uiso 0.746(8) 1 calc R U P C 1
C21A C 0.1217(14) 0.4057(9) 0.3006(12) 0.189(10) Uani 0.746(8) 1 d . . P C 1
H21A H 0.1851 0.4369 0.3580 0.283 Uiso 0.746(8) 1 calc R U P C 1
H21B H 0.0583 0.3365 0.2988 0.283 Uiso 0.746(8) 1 calc R U P C 1
H21C H 0.0879 0.4622 0.3042 0.283 Uiso 0.746(8) 1 calc R U P C 1
C19A C 0.2235(8) 0.2835(7) 0.2039(8) 0.099(3) Uani 0.746(8) 1 d . . P C 1
H19A H 0.2637 0.2694 0.1481 0.148 Uiso 0.746(8) 1 calc R U P C 1
H19B H 0.1571 0.2128 0.1955 0.148 Uiso 0.746(8) 1 calc R U P C 1
H19C H 0.2811 0.3101 0.2639 0.148 Uiso 0.746(8) 1 calc R U P C 1
C21 C 0.1604(17) 0.2706(15) 0.1381(16) 0.0652(11) Uani 0.254(8) 1 d . . P C 2
H21D H 0.1115 0.2562 0.0775 0.098 Uiso 0.254(8) 1 calc R U P C 2
H21E H 0.1210 0.2100 0.1600 0.098 Uiso 0.254(8) 1 calc R U P C 2
H21F H 0.2398 0.2718 0.1268 0.098 Uiso 0.254(8) 1 calc R U P C 2
C19 C 0.0593(15) 0.407(2) 0.2010(19) 0.076(6) Uani 0.254(8) 1 d . . P C 2
H19D H 0.0719 0.4797 0.2543 0.114 Uiso 0.254(8) 1 calc R U P C 2
H19E H -0.0116 0.3465 0.2041 0.114 Uiso 0.254(8) 1 calc R U P C 2
H19F H 0.0471 0.4126 0.1385 0.114 Uiso 0.254(8) 1 calc R U P C 2
C20 C 0.190(3) 0.385(3) 0.319(3) 0.099(3) Uani 0.254(8) 1 d . . P C 2
H20D H 0.2722 0.3947 0.3394 0.148 Uiso 0.254(8) 1 calc R U P C 2
H20E H 0.1331 0.3155 0.3209 0.148 Uiso 0.254(8) 1 calc R U P C 2
H20F H 0.1753 0.4510 0.3621 0.148 Uiso 0.254(8) 1 calc R U P C 2
O13 O 0.2154(7) 0.4676(8) -0.0841(6) 0.090(3) Uiso 0.521(15) 1 d . . P D 1
H13 H 0.2259 0.4888 -0.0235 0.134 Uiso 0.521(15) 1 calc R U P D 1
C27A C 0.097(2) 0.4345(19) -0.1206(16) 0.141(7) Uiso 0.521(15) 1 d . . P D 1
H27A H 0.0850 0.4967 -0.1327 0.170 Uiso 0.521(15) 1 calc R U P D 1
H27B H 0.0487 0.4183 -0.0726 0.170 Uiso 0.521(15) 1 calc R U P D 1
C28A C 0.0589(15) 0.3328(13) -0.2112(11) 0.103(5) Uiso 0.521(15) 1 d . . P D 1
H28A H 0.0088 0.3406 -0.2591 0.154 Uiso 0.521(15) 1 calc R U P D 1
H28B H 0.0124 0.2658 -0.1991 0.154 Uiso 0.521(15) 1 calc R U P D 1
H28C H 0.1295 0.3234 -0.2364 0.154 Uiso 0.521(15) 1 calc R U P D 1
O13A O 0.1922(8) 0.4038(11) -0.0657(7) 0.093(4) Uiso 0.479(15) 1 d . . P D 2
H13A H 0.1854 0.3382 -0.0731 0.140 Uiso 0.479(15) 1 calc R U P D 2
C28 C 0.022(2) 0.354(2) -0.1948(18) 0.159(9) Uiso 0.479(15) 1 d . . P D 2
H28D H 0.0740 0.3771 -0.2378 0.239 Uiso 0.479(15) 1 calc R U P D 2
H28E H -0.0419 0.3831 -0.1927 0.239 Uiso 0.479(15) 1 calc R U P D 2
H28F H -0.0139 0.2707 -0.2198 0.239 Uiso 0.479(15) 1 calc R U P D 2
C27 C 0.0921(18) 0.4006(18) -0.0977(15) 0.120(6) Uiso 0.479(15) 1 d . . P D 2
H27C H 0.1018 0.4814 -0.0703 0.144 Uiso 0.479(15) 1 calc R U P D 2
H27D H 0.0362 0.3641 -0.0624 0.144 Uiso 0.479(15) 1 calc R U P D 2
C15A C 0.7463(5) 0.4317(6) 0.3050(6) 0.101(3) Uani 0.932(9) 1 d D . P E 1
H15A H 0.7667 0.4001 0.2412 0.152 Uiso 0.932(9) 1 calc R U P E 1
H15B H 0.7802 0.4084 0.3504 0.152 Uiso 0.932(9) 1 calc R U P E 1
H15C H 0.7796 0.5151 0.3299 0.152 Uiso 0.932(9) 1 calc R U P E 1
C16A C 0.5529(7) 0.2547(4) 0.2515(4) 0.092(2) Uani 0.932(9) 1 d D . P E 1
H16A H 0.4651 0.2277 0.2391 0.138 Uiso 0.932(9) 1 calc R U P E 1
H16B H 0.5790 0.2283 0.2979 0.138 Uiso 0.932(9) 1 calc R U P E 1
H16C H 0.5793 0.2247 0.1903 0.138 Uiso 0.932(9) 1 calc R U P E 1
C14A C 0.5745(6) 0.4330(5) 0.3954(4) 0.083(2) Uani 0.932(9) 1 d D . P E 1
H14A H 0.6117 0.5165 0.4244 0.124 Uiso 0.932(9) 1 calc R U P E 1
H14B H 0.6032 0.4037 0.4383 0.124 Uiso 0.932(9) 1 calc R U P E 1
H14C H 0.4870 0.4080 0.3873 0.124 Uiso 0.932(9) 1 calc R U P E 1
C14 C 0.711(6) 0.481(6) 0.382(4) 0.09(3) Uiso 0.068(9) 1 d D . P E 2
H14D H 0.7819 0.5235 0.3631 0.139 Uiso 0.068(9) 1 d R U P E 2
H14E H 0.6761 0.5333 0.4213 0.139 Uiso 0.068(9) 1 d R U P E 2
H14F H 0.7336 0.4440 0.4206 0.139 Uiso 0.068(9) 1 d R U P E 2
C16 C 0.498(6) 0.330(7) 0.333(7) 0.18(7) Uiso 0.068(9) 1 d D . P E 2
H16D H 0.4642 0.2478 0.2950 0.277 Uiso 0.068(9) 1 calc R U P E 2
H16E H 0.4374 0.3612 0.3275 0.277 Uiso 0.068(9) 1 calc R U P E 2
H16F H 0.5229 0.3466 0.4018 0.277 Uiso 0.068(9) 1 calc R U P E 2
C15 C 0.658(7) 0.296(5) 0.238(5) 0.08(2) Uiso 0.068(9) 1 d D . P E 2
H15D H 0.5953 0.2308 0.1853 0.121 Uiso 0.068(9) 1 d R U P E 2
H15E H 0.7255 0.3302 0.2109 0.121 Uiso 0.068(9) 1 d R U P E 2
H15F H 0.6855 0.2699 0.2842 0.121 Uiso 0.068(9) 1 d R U P E 2
H10 H 0.365(3) 0.425(3) -0.093(3) 0.028(10) Uiso 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
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
Cu1 Dy1 Cu1 51.275(12) . 2_665 ?
Cu1 Dy1 Na1 158.13(3) . 2_676 ?
Cu1 Dy1 Na1 129.55(3) 2_665 2_676 ?
O10 Dy1 Cu1 31.96(5) 2_665 2_665 ?
O10 Dy1 Cu1 32.08(5) 2_665 . ?
O10 Dy1 Na1 160.04(6) 2_665 2_676 ?
O10 Dy1 O7 76.69(8) 2_665 . ?
O10 Dy1 O1 77.11(8) 2_665 2_676 ?
O10 Dy1 O6 128.04(8) 2_665 . ?
O10 Dy1 O2 127.20(8) 2_665 2_676 ?
O10 Dy1 C1 101.56(9) 2_665 2_676 ?
O7 Dy1 Cu1 80.28(6) . 2_665 ?
O7 Dy1 Cu1 46.31(6) . . ?
O7 Dy1 Na1 112.52(7) . 2_676 ?
O7 Dy1 O1 73.33(8) . 2_676 ?
O7 Dy1 O2 100.78(9) . 2_676 ?
O7 Dy1 C1 88.79(9) . 2_676 ?
O1 Dy1 Cu1 47.01(6) 2_676 2_665 ?
O1 Dy1 Cu1 80.18(5) 2_676 . ?
O1 Dy1 Na1 88.42(6) 2_676 2_676 ?
O1 Dy1 O2 52.85(8) 2_676 2_676 ?
O1 Dy1 C1 26.51(9) 2_676 2_676 ?
O5 Dy1 Cu1 150.22(6) . . ?
O5 Dy1 Cu1 146.31(7) . 2_665 ?
O5 Dy1 Na1 44.67(7) . 2_676 ?
O5 Dy1 O10 140.73(9) . 2_665 ?
O5 Dy1 O7 133.31(9) . . ?
O5 Dy1 O1 129.60(8) . 2_676 ?
O5 Dy1 O8 86.87(9) . . ?
O5 Dy1 O12 82.61(9) . 2_665 ?
O5 Dy1 O6 81.61(9) . . ?
O5 Dy1 O2 77.95(9) . 2_676 ?
O5 Dy1 C1 103.37(10) . 2_676 ?
O8 Dy1 Cu1 63.45(6) . . ?
O8 Dy1 Cu1 106.33(6) . 2_665 ?
O8 Dy1 Na1 123.90(7) . 2_676 ?
O8 Dy1 O10 74.55(8) . 2_665 ?
O8 Dy1 O7 77.82(9) . . ?
O8 Dy1 O1 143.31(8) . 2_676 ?
O8 Dy1 O12 114.16(9) . 2_665 ?
O8 Dy1 O6 82.33(10) . . ?
O8 Dy1 O2 157.68(9) . 2_676 ?
O8 Dy1 C1 166.56(9) . 2_676 ?
O12 Dy1 Cu1 106.35(6) 2_665 . ?
O12 Dy1 Cu1 63.70(6) 2_665 2_665 ?
O12 Dy1 Na1 89.60(7) 2_665 2_676 ?
O12 Dy1 O10 74.42(8) 2_665 2_665 ?
O12 Dy1 O7 143.83(8) 2_665 . ?
O12 Dy1 O1 79.35(9) 2_665 2_676 ?
O12 Dy1 O6 156.43(9) 2_665 . ?
O12 Dy1 O2 80.30(10) 2_665 2_676 ?
O12 Dy1 C1 76.28(10) 2_665 2_676 ?
O6 Dy1 Cu1 95.98(6) . . ?
O6 Dy1 Cu1 130.07(7) . 2_665 ?
O6 Dy1 Na1 66.90(7) . 2_676 ?
O6 Dy1 O7 52.98(9) . . ?
O6 Dy1 O1 97.54(10) . 2_676 ?
O6 Dy1 O2 79.37(10) . 2_676 ?
O6 Dy1 C1 90.49(10) . 2_676 ?
O2 Dy1 Cu1 131.05(6) 2_676 . ?
O2 Dy1 Cu1 95.24(6) 2_676 2_665 ?
O2 Dy1 Na1 35.76(6) 2_676 2_676 ?
O2 Dy1 C1 26.53(9) 2_676 2_676 ?
C1 Dy1 Cu1 69.83(7) 2_676 2_665 ?
C1 Dy1 Cu1 106.34(7) 2_676 . ?
C1 Dy1 Na1 62.29(8) 2_676 2_676 ?
Dy1 Cu1 Dy1 128.725(12) . 2_665 ?
Cu1 Cu1 Dy1 64.339(14) 2_665 2_665 ?
Cu1 Cu1 Dy1 64.387(15) 2_665 . ?
O10 Cu1 Dy1 96.19(7) 2_665 2_665 ?
O10 Cu1 Dy1 39.01(7) . 2_665 ?
O10 Cu1 Dy1 96.30(6) . . ?
O10 Cu1 Dy1 39.08(7) 2_665 . ?
O10 Cu1 Cu1 39.52(6) . 2_665 ?
O10 Cu1 Cu1 39.44(7) 2_665 2_665 ?
O10 Cu1 O10 78.96(10) . 2_665 ?
O11 Cu1 Dy1 82.38(7) . 2_665 ?
O11 Cu1 Dy1 137.44(7) . . ?
O11 Cu1 Cu1 134.25(7) . 2_665 ?
O11 Cu1 O10 95.00(10) . . ?
O11 Cu1 O10 171.59(10) . 2_665 ?
O9 Cu1 Dy1 137.27(8) . 2_665 ?
O9 Cu1 Dy1 82.44(7) . . ?
O9 Cu1 Cu1 134.20(7) . 2_665 ?
O9 Cu1 O10 95.05(9) . 2_665 ?
O9 Cu1 O10 171.47(11) . . ?
O9 Cu1 O11 91.55(10) . . ?
Na1 Na1 Dy1 126.57(7) 2_676 2_676 ?
O5 Na1 Dy1 36.69(5) 2_676 2_676 ?
O5 Na1 Na1 92.40(8) 2_676 2_676 ?
O5 Na1 C8 26.01(8) 2_676 2_676 ?
O2 Na1 Dy1 39.48(7) . 2_676 ?
O2 Na1 Na1 141.37(13) . 2_676 ?
O2 Na1 O5 73.83(9) . 2_676 ?
O2 Na1 O4 116.62(12) . 2_676 ?
O2 Na1 C8 95.78(11) . 2_676 ?
O2 Na1 O3 96.93(14) . . ?
O4 Na1 Dy1 86.58(8) 2_676 2_676 ?
O4 Na1 Dy1 163.58(12) . 2_676 ?
O4 Na1 Na1 41.56(7) 2_676 2_676 ?
O4 Na1 Na1 44.61(8) . 2_676 ?
O4 Na1 O5 136.88(11) . 2_676 ?
O4 Na1 O5 50.96(8) 2_676 2_676 ?
O4 Na1 O2 134.47(15) . . ?
O4 Na1 O4 86.18(11) . 2_676 ?
O4 Na1 C8 24.95(9) 2_676 2_676 ?
O4 Na1 C8 111.01(11) . 2_676 ?
O4 Na1 O3 107.65(15) . . ?
C8 Na1 Dy1 62.00(7) 2_676 2_676 ?
C8 Na1 Na1 66.43(8) 2_676 2_676 ?
O3 Na1 Dy1 88.77(10) . 2_676 ?
O3 Na1 Na1 120.87(15) . 2_676 ?
O3 Na1 O5 97.21(14) . 2_676 ?
O3 Na1 O4 116.27(18) . 2_676 ?
O3 Na1 C8 108.66(16) . 2_676 ?
Dy1 O10 H10 113(3) 2_665 . ?
Cu1 O10 Dy1 108.84(10) 2_665 2_665 ?
Cu1 O10 Dy1 109.03(10) . 2_665 ?
Cu1 O10 Cu1 101.04(10) . 2_665 ?
Cu1 O10 H10 109(3) . . ?
Cu1 O10 H10 114(3) 2_665 . ?
C17 O7 Dy1 93.3(2) . . ?
C22 O11 Cu1 128.6(2) . . ?
C13 O9 Cu1 128.5(2) . . ?
C1 O1 Dy1 93.5(2) . 2_676 ?
Dy1 O5 Na1 98.64(9) . 2_676 ?
C8 O5 Dy1 162.7(2) . . ?
C8 O5 Na1 86.7(2) . 2_676 ?
C13 O8 Dy1 140.0(2) . . ?
C22 O12 Dy1 139.2(2) . 2_665 ?
C17 O6 Dy1 93.2(2) . . ?
Na1 O2 Dy1 104.77(11) . 2_676 ?
C1 O2 Dy1 93.1(2) . 2_676 ?
C1 O2 Na1 162.1(2) . . ?
Na1 O4 Na1 93.82(11) . 2_676 ?
C8 O4 Na1 164.3(3) . . ?
C8 O4 Na1 100.9(2) . 2_676 ?
O5 C8 Na1 67.30(19) . 2_676 ?
O5 C8 C9 119.0(3) . . ?
O4 C8 Na1 54.16(19) . 2_676 ?
O4 C8 O5 121.5(3) . . ?
O4 C8 C9 119.5(3) . . ?
C9 C8 Na1 173.6(2) . 2_676 ?
O7 C17 O6 119.7(3) . . ?
O7 C17 C18 120.3(3) . . ?
O6 C17 C18 119.9(3) . . ?
O1 C1 Dy1 59.95(17) . 2_676 ?
O1 C1 O2 119.7(3) . . ?
O1 C1 C2 120.3(3) . . ?
O2 C1 Dy1 60.42(18) . 2_676 ?
O2 C1 C2 120.0(3) . . ?
C2 C1 Dy1 170.3(3) . 2_676 ?
O11 C22 C23 117.1(3) . . ?
O12 C22 O11 125.5(3) . . ?
O12 C22 C23 117.4(3) . . ?
C22 C23 C26 105.8(14) . . ?
C26A C23 C22 109.6(4) . . ?
C26A C23 C24A 109.5(6) . . ?
C25 C23 C22 106.9(4) . . ?
C25 C23 C26A 109.8(6) . . ?
C25 C23 C24A 110.8(6) . . ?
C24A C23 C22 110.2(4) . . ?
C24 C23 C22 113(2) . . ?
C24 C23 C26 98(3) . . ?
C24 C23 C25A 124(3) . . ?
C25A C23 C22 112.3(16) . . ?
C25A C23 C26 99(3) . . ?
C17 C18 C19A 106.5(4) . . ?
C17 C18 C19 104.8(9) . . ?
C17 C18 C20 106.1(11) . . ?
C20A C18 C17 108.1(5) . . ?
C20A C18 C19A 104.7(7) . . ?
C21A C18 C17 113.3(5) . . ?
C21A C18 C20A 114.5(9) . . ?
C21A C18 C19A 109.1(8) . . ?
C21 C18 C17 114.1(8) . . ?
C21 C18 C19 113.1(13) . . ?
C21 C18 C20 114.3(14) . . ?
C19 C18 C20 103.4(14) . . ?
C8 C9 C12 110.6(3) . . ?
C8 C9 C10 110.2(3) . . ?
C11 C9 C8 106.6(4) . . ?
C11 C9 C12 109.8(4) . . ?
C11 C9 C10 110.2(4) . . ?
C10 C9 C12 109.5(4) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Na1 O3 H3 102.7 . . ?
C6 O3 Na1 126.5(5) . . ?
C6 O3 H3 109.5 . . ?
O3 C6 H6A 108.2 . . ?
O3 C6 H6B 108.2 . . ?
O3 C6 C7 116.2(8) . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 H6A 108.2 . . ?
C7 C6 H6B 108.2 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C15A C13B C13 106.3(3) . . ?
C15A C13B C16A 110.7(5) . . ?
C15A C13B C14A 110.3(4) . . ?
C16A C13B C13 110.9(3) . . ?
C16A C13B C14A 108.8(4) . . ?
C14A C13B C13 109.9(3) . . ?
C14 C13B C13 114(3) . . ?
C16 C13B C13 106(4) . . ?
C16 C13B C14 110(2) . . ?
C16 C13B C15 109(2) . . ?
C15 C13B C13 111(3) . . ?
C15 C13B C14 107(5) . . ?
C1 C2 C4 105.5(4) . . ?
C1 C2 C5A 107.6(13) . . ?
C1 C2 C3A 103.6(10) . . ?
C5 C2 C1 111.9(4) . . ?
C5 C2 C4 108.4(6) . . ?
C5 C2 C3 113.4(6) . . ?
C3 C2 C1 109.7(4) . . ?
C3 C2 C4 107.7(6) . . ?
C4A C2 C1 112.3(14) . . ?
C4A C2 C5A 111(3) . . ?
C4A C2 C3A 116(2) . . ?
C5A C2 C3A 106(2) . . ?
O9 C13 C13B 117.3(3) . . ?
O8 C13 O9 125.1(3) . . ?
O8 C13 C13B 117.6(3) . . ?
C23 C26A H26A 109.5 . . ?
C23 C26A H26B 109.5 . . ?
C23 C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24A H24A 109.5 . . ?
C23 C24A H24B 109.5 . . ?
C23 C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23 C24 H24D 109.5 . . ?
C23 C24 H24E 109.5 . . ?
C23 C24 H24F 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C23 C26 H26D 109.5 . . ?
C23 C26 H26E 109.5 . . ?
C23 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C23 C25A H25D 109.5 . . ?
C23 C25A H25E 109.5 . . ?
C23 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4A H4AA 109.5 . . ?
C2 C4A H4AB 109.5 . . ?
C2 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2 C5A H5AA 109.5 . . ?
C2 C5A H5AB 109.5 . . ?
C2 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C2 C3A H3AA 109.5 . . ?
C2 C3A H3AB 109.5 . . ?
C2 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C18 C20A H20A 109.5 . . ?
C18 C20A H20B 109.5 . . ?
C18 C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18 C21A H21A 109.5 . . ?
C18 C21A H21B 109.5 . . ?
C18 C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C18 C19A H19A 109.5 . . ?
C18 C19A H19B 109.5 . . ?
C18 C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18 C21 H21D 109.5 . . ?
C18 C21 H21E 109.5 . . ?
C18 C21 H21F 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
C18 C19 H19D 109.5 . . ?
C18 C19 H19E 109.5 . . ?
C18 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C18 C20 H20D 109.5 . . ?
C18 C20 H20E 109.5 . . ?
C18 C20 H20F 109.5 . . ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
C27A O13 H13 109.5 . . ?
O13 C27A H27A 109.6 . . ?
O13 C27A H27B 109.6 . . ?
O13 C27A C28A 110.1(16) . . ?
H27A C27A H27B 108.1 . . ?
C28A C27A H27A 109.6 . . ?
C28A C27A H27B 109.6 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27 O13A H13A 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C27 C28 H28D 109.5 . . ?
C27 C28 H28E 109.5 . . ?
C27 C28 H28F 109.5 . . ?
O13A C27 C28 133.0(19) . . ?
O13A C27 H27C 104.0 . . ?
O13A C27 H27D 104.0 . . ?
C28 C27 H27C 104.0 . . ?
C28 C27 H27D 104.0 . . ?
H27C C27 H27D 105.4 . . ?
C13B C15A H15A 109.5 . . ?
C13B C15A H15B 109.5 . . ?
C13B C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C13B C16A H16A 109.5 . . ?
C13B C16A H16B 109.5 . . ?
C13B C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C13B C14A H14A 109.5 . . ?
C13B C14A H14B 109.5 . . ?
C13B C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13B C14 H14D 114.0 . . ?
C13B C14 H14E 106.4 . . ?
C13B C14 H14F 107.9 . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C13B C16 H16D 109.5 . . ?
C13B C16 H16E 109.5 . . ?
C13B C16 H16F 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
C13B C15 H15D 110.9 . . ?
C13B C15 H15E 109.5 . . ?
C13B C15 H15F 108.0 . . ?
H15D C15 H15E 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
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
Dy1 Cu1 3.5090(5) . ?
Dy1 Cu1 3.5104(6) 2_665 ?
Dy1 Na1 3.7301(14) 2_676 ?
Dy1 O10 2.337(2) 2_665 ?
Dy1 O7 2.441(2) . ?
Dy1 O1 2.442(2) 2_676 ?
Dy1 O5 2.254(2) . ?
Dy1 O8 2.310(2) . ?
Dy1 O12 2.327(2) 2_665 ?
Dy1 O6 2.436(3) . ?
Dy1 O2 2.452(2) 2_676 ?
Dy1 C1 2.816(3) 2_676 ?
Cu1 Dy1 3.5104(6) 2_665 ?
Cu1 Cu1 3.0371(8) 2_665 ?
Cu1 O10 1.969(2) 2_665 ?
Cu1 O10 1.966(2) . ?
Cu1 O11 1.947(2) . ?
Cu1 O9 1.942(2) . ?
Na1 Dy1 3.7301(14) 2_676 ?
Na1 Na1 3.366(3) 2_676 ?
Na1 O5 2.652(3) 2_676 ?
Na1 O2 2.254(3) . ?
Na1 O4 2.238(3) . ?
Na1 O4 2.370(3) 2_676 ?
Na1 C8 2.870(4) 2_676 ?
Na1 O3 2.277(5) . ?
O10 Dy1 2.337(2) 2_665 ?
O10 Cu1 1.969(2) 2_665 ?
O10 H10 0.72(3) . ?
O7 C17 1.252(4) . ?
O11 C22 1.257(4) . ?
O9 C13 1.257(4) . ?
O1 Dy1 2.442(2) 2_676 ?
O1 C1 1.259(4) . ?
O5 Na1 2.652(3) 2_676 ?
O5 C8 1.261(4) . ?
O8 C13 1.255(4) . ?
O12 Dy1 2.327(2) 2_665 ?
O12 C22 1.255(4) . ?
O6 C17 1.264(4) . ?
O2 Dy1 2.452(2) 2_676 ?
O2 C1 1.260(4) . ?
O4 Na1 2.370(3) 2_676 ?
O4 C8 1.233(4) . ?
C8 Na1 2.870(4) 2_676 ?
C8 C9 1.517(5) . ?
C17 C18 1.526(5) . ?
C1 Dy1 2.816(3) 2_676 ?
C1 C2 1.527(5) . ?
C22 C23 1.536(4) . ?
C23 C26A 1.529(8) . ?
C23 C25 1.511(8) . ?
C23 C24A 1.534(8) . ?
C23 C24 1.38(6) . ?
C23 C26 1.57(4) . ?
C23 C25A 1.46(5) . ?
C18 C20A 1.514(10) . ?
C18 C21A 1.462(11) . ?
C18 C19A 1.544(9) . ?
C18 C21 1.391(18) . ?
C18 C19 1.55(2) . ?
C18 C20 1.55(3) . ?
C9 C12 1.527(6) . ?
C9 C11 1.511(6) . ?
C9 C10 1.518(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
O3 H3 0.8200 . ?
O3 C6 1.394(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.377(11) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C13B C13 1.534(4) . ?
C13B C15A 1.511(6) . ?
C13B C16A 1.519(6) . ?
C13B C14A 1.520(6) . ?
C13B C14 1.527(16) . ?
C13B C16 1.519(16) . ?
C13B C15 1.524(16) . ?
C2 C4 1.536(7) . ?
C2 C5 1.502(7) . ?
C2 C3 1.503(8) . ?
C2 C4A 1.46(4) . ?
C2 C5A 1.55(4) . ?
C2 C3A 1.59(3) . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C24 H24D 0.9600 . ?
C24 H24E 0.9600 . ?
C24 H24F 0.9600 . ?
C26 H26D 0.9600 . ?
C26 H26E 0.9600 . ?
C26 H26F 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C21 H21D 0.9600 . ?
C21 H21E 0.9600 . ?
C21 H21F 0.9600 . ?
C19 H19D 0.9600 . ?
C19 H19E 0.9600 . ?
C19 H19F 0.9600 . ?
C20 H20D 0.9600 . ?
C20 H20E 0.9600 . ?
C20 H20F 0.9600 . ?
O13 H13 0.8200 . ?
O13 C27A 1.33(2) . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C27A C28A 1.43(2) . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
O13A H13A 0.8200 . ?
O13A C27 1.24(2) . ?
C28 H28D 0.9600 . ?
C28 H28E 0.9600 . ?
C28 H28F 0.9600 . ?
C28 C27 1.42(3) . ?
C27 H27C 0.9700 . ?
C27 H27D 0.9700 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C14 H14D 0.9602 . ?
C14 H14E 0.9598 . ?
C14 H14F 0.9601 . ?
C16 H16D 0.9600 . ?
C16 H16E 0.9600 . ?
C16 H16F 0.9600 . ?
C15 H15D 0.9597 . ?
C15 H15E 0.9602 . ?
C15 H15F 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O7 C17 O6 8.8(4) . . . . ?
Dy1 O7 C17 C18 -169.4(3) . . . . ?
Dy1 O1 C1 O2 9.4(3) 2_676 . . . ?
Dy1 O1 C1 C2 -168.8(3) 2_676 . . . ?
Dy1 O5 C8 Na1 108.7(8) . . . 2_676 ?
Dy1 O5 C8 O4 109.2(8) . . . . ?
Dy1 O5 C8 C9 -72.8(9) . . . . ?
Dy1 O8 C13 O9 8.0(6) . . . . ?
Dy1 O8 C13 C13B -172.6(3) . . . . ?
Dy1 O12 C22 O11 5.6(6) 2_665 . . . ?
Dy1 O12 C22 C23 -175.3(3) 2_665 . . . ?
Dy1 O6 C17 O7 -8.8(4) . . . . ?
Dy1 O6 C17 C18 169.4(3) . . . . ?
Dy1 O2 C1 O1 -9.4(3) 2_676 . . . ?
Dy1 O2 C1 C2 168.8(3) 2_676 . . . ?
Cu1 O11 C22 O12 4.1(5) . . . . ?
Cu1 O11 C22 C23 -175.0(2) . . . . ?
Cu1 O9 C13 O8 0.9(5) . . . . ?
Cu1 O9 C13 C13B -178.6(2) . . . . ?
Na1 O5 C8 O4 0.5(4) 2_676 . . . ?
Na1 O5 C8 C9 178.5(3) 2_676 . . . ?
Na1 O2 C1 Dy1 174.7(9) . . . 2_676 ?
Na1 O2 C1 O1 165.3(7) . . . . ?
Na1 O2 C1 C2 -16.5(11) . . . . ?
Na1 O4 C8 Na1 -159.7(13) . . . 2_676 ?
Na1 O4 C8 O5 -160.2(10) . . . . ?
Na1 O4 C8 O5 -0.6(4) 2_676 . . . ?
Na1 O4 C8 C9 21.8(14) . . . . ?
Na1 O4 C8 C9 -178.6(3) 2_676 . . . ?
Na1 O3 C6 C7 -142.3(7) . . . . ?
O7 C17 C18 C20A -47.4(8) . . . . ?
O7 C17 C18 C21A -175.4(10) . . . . ?
O7 C17 C18 C19A 64.6(6) . . . . ?
O7 C17 C18 C21 17.8(13) . . . . ?
O7 C17 C18 C19 -106.5(11) . . . . ?
O7 C17 C18 C20 144.5(12) . . . . ?
O11 C22 C23 C26A -148.4(6) . . . . ?
O11 C22 C23 C25 92.7(5) . . . . ?
O11 C22 C23 C24A -27.8(6) . . . . ?
O11 C22 C23 C24 5(3) . . . . ?
O11 C22 C23 C26 -101.6(19) . . . . ?
O11 C22 C23 C25A 151(3) . . . . ?
O1 C1 C2 C4 76.8(5) . . . . ?
O1 C1 C2 C5 -165.6(5) . . . . ?
O1 C1 C2 C3 -38.9(7) . . . . ?
O1 C1 C2 C4A 17(2) . . . . ?
O1 C1 C2 C5A 140(2) . . . . ?
O1 C1 C2 C3A -108.6(12) . . . . ?
O5 C8 C9 C12 28.0(5) . . . . ?
O5 C8 C9 C11 -91.2(5) . . . . ?
O5 C8 C9 C10 149.3(4) . . . . ?
O12 C22 C23 C26A 32.5(7) . . . . ?
O12 C22 C23 C25 -86.4(6) . . . . ?
O12 C22 C23 C24A 153.1(5) . . . . ?
O12 C22 C23 C24 -174(3) . . . . ?
O12 C22 C23 C26 79(2) . . . . ?
O12 C22 C23 C25A -28(3) . . . . ?
O6 C17 C18 C20A 134.4(7) . . . . ?
O6 C17 C18 C21A 6.4(11) . . . . ?
O6 C17 C18 C19A -113.5(6) . . . . ?
O6 C17 C18 C21 -160.4(12) . . . . ?
O6 C17 C18 C19 75.3(11) . . . . ?
O6 C17 C18 C20 -33.7(13) . . . . ?
O2 C1 C2 C4 -101.4(5) . . . . ?
O2 C1 C2 C5 16.3(7) . . . . ?
O2 C1 C2 C3 143.0(6) . . . . ?
O2 C1 C2 C4A -161(2) . . . . ?
O2 C1 C2 C5A -38(2) . . . . ?
O2 C1 C2 C3A 73.2(12) . . . . ?
O4 C8 C9 C12 -153.9(4) . . . . ?
O4 C8 C9 C11 86.9(5) . . . . ?
O4 C8 C9 C10 -32.7(6) . . . . ?
C15A C13B C13 O9 95.9(5) . . . . ?
C15A C13B C13 O8 -83.6(5) . . . . ?
C16A C13B C13 O9 -24.4(5) . . . . ?
C16A C13B C13 O8 156.1(4) . . . . ?
C14A C13B C13 O9 -144.8(4) . . . . ?
C14A C13B C13 O8 35.7(5) . . . . ?
C14 C13B C13 O9 148(4) . . . . ?
C14 C13B C13 O8 -32(4) . . . . ?
C16 C13B C13 O9 -91(3) . . . . ?
C16 C13B C13 O8 89(3) . . . . ?
C15 C13B C13 O9 27(3) . . . . ?
C15 C13B C13 O8 -153(3) . . . . ?
