#------------------------------------------------------------------------------
#$Date: 2021-10-06 18:42:36 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/80/7708021.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_7708021
loop_
_publ_author_name
'Swain, Abinash'
'Martin, Robert'
'Vignesh, Kuduva R.'
'Rajaraman, Gopalan'
'Murray, Keith S.'
'Langley, Stuart K.'
_publ_section_title
;
 Enhancing the barrier height for magnetization reversal in 4d/4f
 RuIII2LnIII2 "butterfly" single molecule magnets (Ln = Gd, Dy) via
 targeted structural alterations.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12265
_journal_page_last               12274
_journal_paper_doi               10.1039/d1dt01770e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C48 H72 Cl2 Dy2 N2 O18 Ru2'
_chemical_formula_weight         1563.11
_space_group_crystal_system      hexagonal
_space_group_IT_number           184
_space_group_name_Hall           'P 6 -2c'
_space_group_name_H-M_alt        'P 6 c c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-25 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   20.986(3)
_cell_length_b                   20.986(3)
_cell_length_c                   27.302(6)
_cell_measurement_reflns_used    9808
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.54
_cell_measurement_theta_min      2.965
_cell_volume                     10413(3)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'Blu-Ice (McPhillips et al, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'XDS (Kabsch, 1993)'
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       'scans in phi'
_diffrn_radiation_monochromator  'double crystal'
_diffrn_radiation_source         '3BM1 dipole'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            189257
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.546
_diffrn_reflns_theta_min         2.965
_exptl_absorpt_coefficient_mu    2.688
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       plate
_exptl_crystal_F_000             4632
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.677
_refine_diff_density_min         -2.967
_refine_diff_density_rms         0.171
_refine_ls_abs_structure_details
;
 Flack x determined using 3881 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.493(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         9808
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1214P)²+10.5982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1719
_reflns_Friedel_coverage         0.960
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.843
_reflns_number_gt                8590
_reflns_number_total             9808
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01770e2.cif
_cod_data_source_block           pt6012
_cod_depositor_comments
'Adding full bibliography for 7708021--7708025.cif.'
_cod_original_cell_volume        10413(4)
_cod_database_code               7708021
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z'
'-y, x-y, z'
'-x, -y, z'
'-x+y, -x, z'
'y, -x+y, z'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, z+1/2'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'
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 0.000000 0.500000 0.42739(3) 0.0378(2) Uani 1 2 d S T P . .
Dy02 Dy 0.000000 0.500000 0.57701(3) 0.0384(2) Uani 1 2 d S T P . .
Ru1 Ru 0.04203(2) 0.63811(2) 0.50212(6) 0.04017(15) Uani 1 1 d . . . . .
O4 O -0.0524(5) 0.5704(5) 0.6008(4) 0.052(2) Uani 1 1 d . . . . .
O1 O -0.04434(18) 0.5268(2) 0.5003(4) 0.0348(7) Uani 1 1 d . . . . .
O5 O -0.0071(4) 0.6698(5) 0.5519(3) 0.0501(18) Uani 1 1 d . . . . .
O3 O 0.0919(4) 0.6143(4) 0.4493(3) 0.0374(15) Uani 1 1 d . . . . .
O2 O 0.0891(4) 0.6151(4) 0.5547(3) 0.0481(19) Uani 1 1 d . . . . .
O6 O 0.0711(6) 0.5573(6) 0.6512(3) 0.062(2) Uani 1 1 d D . . . .
C15 C -0.0483(8) 0.6243(9) 0.4128(5) 0.064(3) Uani 1 1 d . . . . .
O8 O -0.0516(5) 0.5692(6) 0.4017(4) 0.056(2) Uani 1 1 d . . . . .
O7 O -0.0131(6) 0.6666(5) 0.4487(5) 0.068(3) Uani 1 1 d . . . . .
N00D N 0.1384(4) 0.7404(3) 0.5012(6) 0.0598(16) Uani 1 1 d . . . . .
O9 O 0.0755(7) 0.5527(6) 0.3537(4) 0.083(4) Uani 1 1 d D . . . .
C14 C -0.0749(9) 0.7306(9) 0.6079(5) 0.067(4) Uani 1 1 d . . . . .
H14 H -0.043574 0.759310 0.581950 0.081 Uiso 1 1 calc R U . . .
C1 C -0.1196(3) 0.5092(4) 0.5028(6) 0.0528(17) Uani 1 1 d . . . . .
H1A H -0.123706 0.551101 0.490861 0.079 Uiso 1 1 calc R U . . .
H1B H -0.136702 0.498591 0.536796 0.079 Uiso 1 1 calc R U . . .
H1C H -0.149933 0.466033 0.482385 0.079 Uiso 1 1 calc R U . . .
C8 C -0.0834(7) 0.6610(9) 0.6170(5) 0.057(3) Uani 1 1 d . . . . .
C10 C -0.1672(7) 0.6488(10) 0.6817(5) 0.069(4) Uani 1 1 d . . . . .
H10 H -0.200875 0.619623 0.706568 0.083 Uiso 1 1 calc R U . . .
C9 C -0.1291(8) 0.6191(11) 0.6559(5) 0.072(4) Uani 1 1 d . . . . .
H9 H -0.134210 0.572982 0.664678 0.086 Uiso 1 1 calc R U . . .
C11 C -0.1578(9) 0.7207(10) 0.6722(6) 0.087(5) Uani 1 1 d D U . . .
C2 C 0.1569(9) 0.6762(9) 0.5721(7) 0.102(7) Uani 1 1 d . . . . .
H2A H 0.152201 0.684127 0.607385 0.122 Uiso 1 1 calc R U . . .
H2B H 0.197120 0.664850 0.568358 0.122 Uiso 1 1 calc R U . . .
C16 C -0.0909(8) 0.6551(8) 0.3834(5) 0.070(4) Uani 1 1 d D . . . .
C6 C 0.1281(7) 0.8029(4) 0.5001(9) 0.085(3) Uani 1 1 d . . . . .
H6A H 0.094489 0.798716 0.526370 0.127 Uiso 1 1 calc R U . . .
H6B H 0.107207 0.804798 0.468369 0.127 Uiso 1 1 calc R U . . .
H6C H 0.175643 0.847909 0.504613 0.127 Uiso 1 1 calc R U . . .
C13 C -0.1095(9) 0.7582(10) 0.6346(4) 0.091(6) Uani 1 1 d D . . . .
H13 H -0.100048 0.806400 0.627122 0.110 Uiso 1 1 calc R U . . .
C4 C 0.1796(9) 0.7444(8) 0.4548(8) 0.110(9) Uani 1 1 d . . . . .
H4A H 0.181425 0.782996 0.433107 0.132 Uiso 1 1 calc R U . . .
H4B H 0.230753 0.757746 0.463045 0.132 Uiso 1 1 calc R U . . .
C7 C -0.0459(5) 0.6321(5) 0.5884(4) 0.040(2) Uani 1 1 d . . . . .
C24 C 0.071(2) 0.5950(18) 0.6847(13) 0.144(11) Uani 1 1 d . U . . .
H24A H 0.033650 0.609730 0.678210 0.217 Uiso 1 1 d . U . . .
H24B H 0.119690 0.640630 0.686500 0.217 Uiso 1 1 d . U . . .
H24C H 0.060440 0.568700 0.715190 0.217 Uiso 1 1 d . U . . .
C18 C -0.1247(9) 0.7484(10) 0.3631(7) 0.106(7) Uani 1 1 d D . . . .
H18 H -0.121170 0.794997 0.366920 0.127 Uiso 1 1 calc R U . . .
C5 C 0.1467(12) 0.6801(10) 0.4317(7) 0.128(10) Uani 1 1 d . . . . .
H5A H 0.186841 0.670914 0.421810 0.153 Uiso 1 1 calc R U . . .
H5B H 0.127194 0.688847 0.400999 0.153 Uiso 1 1 calc R U . . .
C17 C -0.0822(11) 0.7242(12) 0.3942(8) 0.089(6) Uani 1 1 d . . . . .
H17 H -0.050956 0.753958 0.419919 0.107 Uiso 1 1 calc R U . . .
C3 C 0.1736(12) 0.7380(9) 0.5468(8) 0.115(9) Uani 1 1 d . . . . .
H3A H 0.226925 0.762229 0.539752 0.139 Uiso 1 1 calc R U . . .
H3B H 0.167122 0.770571 0.570065 0.139 Uiso 1 1 calc R U . . .
C12 C -0.1938(12) 0.7473(15) 0.7035(6) 0.109(7) Uani 1 1 d . U . . .
H12A H -0.169940 0.794330 0.710490 0.164 Uiso 1 1 d . U . . .
H12B H -0.213770 0.714650 0.735240 0.164 Uiso 1 1 d . U . . .
H12C H -0.245540 0.732170 0.686980 0.164 Uiso 1 1 d . U . . .
C23 C 0.0641(9) 0.6052(8) 0.3184(6) 0.078(4) Uani 1 1 d . . . . .
H23A H 0.012253 0.581821 0.308875 0.118 Uiso 1 1 calc R U . . .
H23B H 0.094611 0.614789 0.289122 0.118 Uiso 1 1 calc R U . . .
H23C H 0.078468 0.651701 0.335217 0.118 Uiso 1 1 calc R U . . .
C22 C -0.1396(8) 0.6086(10) 0.3478(5) 0.076(5) Uani 1 1 d D . . . .
H22 H -0.140551 0.563314 0.342726 0.091 Uiso 1 1 calc R U . . .
C19 C -0.1700(9) 0.6975(9) 0.3278(5) 0.070(3) Uani 1 1 d D U . . .
C20 C -0.2159(15) 0.7244(16) 0.2958(8) 0.120(8) Uani 1 1 d . U . . .
H20A H -0.201640 0.726920 0.264380 0.180 Uiso 1 1 d . U . . .
H20B H -0.183050 0.788350 0.305330 0.180 Uiso 1 1 d . U . . .
H20C H -0.258670 0.711620 0.307870 0.180 Uiso 1 1 d . U . . .
C21 C -0.1853(16) 0.6207(16) 0.3200(7) 0.112(8) Uani 1 1 d . . . . .
H21 H -0.221721 0.585764 0.298664 0.135 Uiso 1 1 calc R U . . .
Cl10 Cl 0.1958(13) 0.5732(16) 0.6818(13) 0.21(2) Uani 0.25 1 d D . P A 1
Cl11 Cl 0.2202(12) 0.5696(11) 0.3401(12) 0.271(15) Uani 0.5 1 d . . P . .
Cl1 Cl 0.2621(16) 0.5442(15) 0.7495(14) 0.148(9) Uani 0.25 1 d . . P B 2
H70 H 0.095(4) 0.544(5) 0.328(2) 0.221 Uiso 1 1 d D U . . .
H75 H 0.1094(15) 0.553(3) 0.6422(11) 0.177 Uiso 1 1 d D U . . .
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'
N N 0.0061 0.0033 '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'
Ru Ru -1.2594 0.8363 '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'
Cl Cl 0.1484 0.1585 '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
O3 Dy1 O3 149.6(3) 4_565 . ?
O3 Dy1 O8 80.5(3) 4_565 4_565 ?
O3 Dy1 O8 108.9(3) . 4_565 ?
O3 Dy1 O8 108.9(3) 4_565 . ?
O3 Dy1 O8 80.5(3) . . ?
O8 Dy1 O8 144.6(5) 4_565 . ?
O3 Dy1 O1 75.95(17) 4_565 4_565 ?
O3 Dy1 O1 78.7(2) . 4_565 ?
O8 Dy1 O1 75.2(3) 4_565 4_565 ?
O8 Dy1 O1 139.7(3) . 4_565 ?
O3 Dy1 O1 78.7(2) 4_565 . ?
O3 Dy1 O1 75.95(17) . . ?
O8 Dy1 O1 139.7(3) 4_565 . ?
O8 Dy1 O1 75.2(3) . . ?
O1 Dy1 O1 66.5(3) 4_565 . ?
O3 Dy1 O9 74.0(3) 4_565 4_565 ?
O3 Dy1 O9 134.8(3) . 4_565 ?
O8 Dy1 O9 82.4(4) 4_565 4_565 ?
O8 Dy1 O9 68.6(4) . 4_565 ?
O1 Dy1 O9 145.0(3) 4_565 4_565 ?
O1 Dy1 O9 123.4(4) . 4_565 ?
O3 Dy1 O9 134.8(3) 4_565 . ?
O3 Dy1 O9 74.0(3) . . ?
O8 Dy1 O9 68.6(4) 4_565 . ?
O8 Dy1 O9 82.4(4) . . ?
O1 Dy1 O9 123.4(4) 4_565 . ?
O1 Dy1 O9 145.0(3) . . ?
O9 Dy1 O9 70.0(6) 4_565 . ?
O3 Dy1 Ru1 118.54(19) 4_565 . ?
O3 Dy1 Ru1 36.52(14) . . ?
O8 Dy1 Ru1 137.7(2) 4_565 . ?
O8 Dy1 Ru1 68.8(3) . . ?
O1 Dy1 Ru1 74.02(13) 4_565 . ?
O1 Dy1 Ru1 40.21(9) . . ?
O9 Dy1 Ru1 137.3(3) 4_565 . ?
O9 Dy1 Ru1 106.5(3) . . ?
O3 Dy1 Ru1 36.52(14) 4_565 4_565 ?
O3 Dy1 Ru1 118.54(19) . 4_565 ?
O8 Dy1 Ru1 68.8(3) 4_565 4_565 ?
O8 Dy1 Ru1 137.7(2) . 4_565 ?
O1 Dy1 Ru1 40.21(9) 4_565 4_565 ?
O1 Dy1 Ru1 74.02(13) . 4_565 ?
O9 Dy1 Ru1 106.5(3) 4_565 4_565 ?
O9 Dy1 Ru1 137.3(3) . 4_565 ?
Ru1 Dy1 Ru1 103.18(5) . 4_565 ?
O2 Dy02 O2 148.9(4) 4_565 . ?
O2 Dy02 O4 78.4(3) 4_565 4_565 ?
O2 Dy02 O4 110.5(3) . 4_565 ?
O2 Dy02 O4 110.5(3) 4_565 . ?
O2 Dy02 O4 78.4(3) . . ?
O4 Dy02 O4 147.6(5) 4_565 . ?
O2 Dy02 O6 135.9(3) 4_565 . ?
O2 Dy02 O6 74.0(3) . . ?
O4 Dy02 O6 73.5(4) 4_565 . ?
O4 Dy02 O6 79.8(4) . . ?
O2 Dy02 O6 74.0(3) 4_565 4_565 ?
O2 Dy02 O6 135.9(3) . 4_565 ?
O4 Dy02 O6 79.8(4) 4_565 4_565 ?
O4 Dy02 O6 73.5(4) . 4_565 ?
O6 Dy02 O6 68.2(5) . 4_565 ?
O2 Dy02 O1 79.1(2) 4_565 . ?
O2 Dy02 O1 74.6(2) . . ?
O4 Dy02 O1 137.0(3) 4_565 . ?
O4 Dy02 O1 75.0(3) . . ?
O6 Dy02 O1 142.9(3) . . ?
O6 Dy02 O1 127.4(3) 4_565 . ?
O2 Dy02 O1 74.6(2) 4_565 4_565 ?
O2 Dy02 O1 79.1(2) . 4_565 ?
O4 Dy02 O1 75.0(3) 4_565 4_565 ?
O4 Dy02 O1 137.0(3) . 4_565 ?
O6 Dy02 O1 127.4(3) . 4_565 ?
O6 Dy02 O1 142.9(3) 4_565 4_565 ?
O1 Dy02 O1 63.9(3) . 4_565 ?
O2 Dy02 Ru1 35.1(2) 4_565 4_565 ?
O2 Dy02 Ru1 119.01(19) . 4_565 ?
O4 Dy02 Ru1 67.6(3) 4_565 4_565 ?
O4 Dy02 Ru1 136.8(2) . 4_565 ?
O6 Dy02 Ru1 141.0(3) . 4_565 ?
O6 Dy02 Ru1 104.7(3) 4_565 4_565 ?
O1 Dy02 Ru1 73.00(13) . 4_565 ?
O1 Dy02 Ru1 40.25(9) 4_565 4_565 ?
O2 Dy02 Ru1 119.01(19) 4_565 . ?
O2 Dy02 Ru1 35.1(2) . . ?
O4 Dy02 Ru1 136.8(2) 4_565 . ?
O4 Dy02 Ru1 67.6(3) . . ?
O6 Dy02 Ru1 104.7(3) . . ?
O6 Dy02 Ru1 141.0(3) 4_565 . ?
O1 Dy02 Ru1 40.25(9) . . ?
O1 Dy02 Ru1 73.00(13) 4_565 . ?
Ru1 Dy02 Ru1 103.07(5) 4_565 . ?
O2 Ru1 O3 94.41(18) . . ?
O2 Ru1 O5 89.5(4) . . ?
O3 Ru1 O5 174.9(4) . . ?
O2 Ru1 N00D 84.9(4) . . ?
O3 Ru1 N00D 83.6(4) . . ?
O5 Ru1 N00D 93.5(4) . . ?
O2 Ru1 O7 175.4(4) . . ?
O3 Ru1 O7 90.1(4) . . ?
O5 Ru1 O7 86.0(2) . . ?
N00D Ru1 O7 95.0(4) . . ?
O2 Ru1 O1 90.2(3) . . ?
O3 Ru1 O1 88.5(3) . . ?
O5 Ru1 O1 94.7(3) . . ?
N00D Ru1 O1 170.4(2) . . ?
O7 Ru1 O1 90.5(3) . . ?
O2 Ru1 Dy1 100.7(2) . . ?
O3 Ru1 Dy1 43.1(2) . . ?
O5 Ru1 Dy1 139.2(2) . . ?
N00D Ru1 Dy1 126.5(4) . . ?
O7 Ru1 Dy1 83.0(3) . . ?
O1 Ru1 Dy1 46.4(2) . . ?
O2 Ru1 Dy02 42.6(2) . . ?
O3 Ru1 Dy02 99.9(2) . . ?
O5 Ru1 Dy02 85.1(3) . . ?
N00D Ru1 Dy02 127.5(4) . . ?
O7 Ru1 Dy02 137.0(3) . . ?
O1 Ru1 Dy02 48.6(2) . . ?
Dy1 Ru1 Dy02 76.876(18) . . ?
C7 O4 Dy02 136.2(7) . . ?
C1 O1 Ru1 120.4(4) . . ?
C1 O1 Dy1 119.3(8) . . ?
Ru1 O1 Dy1 93.4(3) . . ?
C1 O1 Dy02 113.2(8) . . ?
Ru1 O1 Dy02 91.1(3) . . ?
Dy1 O1 Dy02 114.79(14) . . ?
C7 O5 Ru1 126.4(8) . . ?
C5 O3 Ru1 106.5(9) . . ?
C5 O3 Dy1 144.2(10) . . ?
Ru1 O3 Dy1 100.4(3) . . ?
C2 O2 Ru1 115.2(8) . . ?
C2 O2 Dy02 141.0(8) . . ?
Ru1 O2 Dy02 102.3(3) . . ?
C24 O6 Dy02 137.9(19) . . ?
C24 O6 H75 126(3) . . ?
Dy02 O6 H75 94.6(15) . . ?
O8 C15 O7 128.0(14) . . ?
O8 C15 C16 121.0(14) . . ?
O7 C15 C16 111.0(14) . . ?
C15 O8 Dy1 137.0(10) . . ?
C15 O7 Ru1 122.5(9) . . ?
C6 N00D C3 111.1(15) . . ?
C6 N00D C4 105.9(16) . . ?
C3 N00D C4 115.6(12) . . ?
C6 N00D Ru1 115.4(6) . . ?
C3 N00D Ru1 101.6(9) . . ?
C4 N00D Ru1 107.4(8) . . ?
C23 O9 Dy1 121.9(10) . . ?
C23 O9 H70 84(6) . . ?
Dy1 O9 H70 146(6) . . ?
C13 C14 C8 122.5(17) . . ?
C13 C14 H14 118.7 . . ?
C8 C14 H14 118.8 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C14 C8 C9 118.4(13) . . ?
C14 C8 C7 122.1(12) . . ?
C9 C8 C7 119.5(14) . . ?
C9 C10 C11 123.7(16) . . ?
C9 C10 H10 118.1 . . ?
C11 C10 H10 118.2 . . ?
C10 C9 C8 117.2(18) . . ?
C10 C9 H9 121.4 . . ?
C8 C9 H9 121.4 . . ?
C13 C11 C12 127.1(16) . . ?
C13 C11 C10 114.1(14) . . ?
C12 C11 C10 118.6(17) . . ?
C3 C2 O2 110.5(13) . . ?
C3 C2 H2A 109.6 . . ?
O2 C2 H2A 109.6 . . ?
C3 C2 H2B 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C17 C16 C22 123.1(15) . . ?
C17 C16 C15 120.9(16) . . ?
C22 C16 C15 116.0(12) . . ?
N00D C6 H6A 109.4 . . ?
N00D C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N00D C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C14 C13 C11 123.8(17) . . ?
C14 C13 H13 118.1 . . ?
C11 C13 H13 118.1 . . ?
C5 C4 N00D 110.5(11) . . ?
C5 C4 H4A 109.6 . . ?
N00D C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
N00D C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
O4 C7 O5 123.2(9) . . ?
O4 C7 C8 118.5(11) . . ?
O5 C7 C8 118.2(11) . . ?
O6 C24 H24A 109.6 . . ?
O6 C24 H24B 108.8 . . ?
H24A C24 H24B 107.8 . . ?
O6 C24 H24C 110.4 . . ?
H24A C24 H24C 110.7 . . ?
H24B C24 H24C 109.5 . . ?
C19 C18 C17 115.3(16) . . ?
C19 C18 H18 122.4 . . ?
C17 C18 H18 122.4 . . ?
C4 C5 O3 127.2(14) . . ?
C4 C5 H5A 105.5 . . ?
O3 C5 H5A 105.5 . . ?
C4 C5 H5B 105.5 . . ?
O3 C5 H5B 105.4 . . ?
H5A C5 H5B 106.1 . . ?
C16 C17 C18 116(2) . . ?
C16 C17 H17 121.9 . . ?
C18 C17 H17 122.0 . . ?
C2 C3 N00D 125.1(13) . . ?
C2 C3 H3A 106.1 . . ?
N00D C3 H3A 106.0 . . ?
C2 C3 H3B 106.0 . . ?
N00D C3 H3B 106.1 . . ?
H3A C3 H3B 106.3 . . ?
C11 C12 H12A 117.0 . . ?
C11 C12 H12B 110.8 . . ?
H12A C12 H12B 111.8 . . ?
C11 C12 H12C 106.8 . . ?
H12A C12 H12C 110.5 . . ?
H12B C12 H12C 98.1 . . ?
O9 C23 H23A 109.5 . . ?
O9 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O9 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C22 C16 127.0(18) . . ?
C21 C22 H22 116.5 . . ?
C16 C22 H22 116.5 . . ?
C18 C19 C21 128.2(13) . . ?
C18 C19 C20 114.0(16) . . ?
C21 C19 C20 117.5(18) . . ?
C19 C20 H20A 107.3 . . ?
C19 C20 H20B 99.5 . . ?
H20A C20 H20B 98.9 . . ?
C19 C20 H20C 113.4 . . ?
H20A C20 H20C 130.3 . . ?
H20B C20 H20C 101.2 . . ?
C22 C21 C19 110(2) . . ?
C22 C21 H21 125.2 . . ?
C19 C21 H21 125.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O3 2.282(7) 4_565 ?
Dy1 O3 2.282(8) . ?
Dy1 O8 2.312(10) 4_565 ?
Dy1 O8 2.312(10) . ?
Dy1 O1 2.381(9) 4_565 ?
Dy1 O1 2.381(9) . ?
Dy1 O9 2.455(10) 4_565 ?
Dy1 O9 2.455(10) . ?
Dy1 Ru1 3.2840(12) . ?
Dy1 Ru1 3.2841(12) 4_565 ?
Dy02 O2 2.278(7) 4_565 ?
Dy02 O2 2.278(7) . ?
Dy02 O4 2.332(7) 4_565 ?
Dy02 O4 2.332(7) . ?
Dy02 O6 2.446(9) . ?
Dy02 O6 2.446(9) 4_565 ?
Dy02 O1 2.467(9) . ?
Dy02 O1 2.467(9) 4_565 ?
Dy02 Ru1 3.2868(12) 4_565 ?
Dy02 Ru1 3.2868(12) . ?
Ru1 O2 1.934(9) . ?
Ru1 O3 1.987(6) . ?
Ru1 O5 2.011(8) . ?
Ru1 N00D 2.087(5) . ?
Ru1 O7 2.125(11) . ?
Ru1 O1 2.124(4) . ?
O4 C7 1.277(15) . ?
O1 C1 1.433(7) . ?
O5 C7 1.278(13) . ?
O3 C5 1.368(16) . ?
O2 C2 1.439(15) . ?
O6 C24 1.21(3) . ?
O6 H75 0.8900(15) . ?
C15 O8 1.16(2) . ?
C15 O7 1.280(19) . ?
C15 C16 1.564(19) . ?
N00D C6 1.433(11) . ?
N00D C3 1.46(2) . ?
N00D C4 1.51(2) . ?
O9 C23 1.57(2) . ?
O9 H70 0.8900(15) . ?
C14 C13 1.348(13) . ?
C14 C8 1.40(2) . ?
C14 H14 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C8 C9 1.407(19) . ?
C8 C7 1.442(15) . ?
C10 C9 1.421(18) . ?
C10 C11 1.44(2) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C11 C13 1.379(13) . ?
C11 C12 1.43(2) . ?
C2 C3 1.35(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C16 C17 1.40(3) . ?
C16 C22 1.393(13) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C13 H13 0.9500 . ?
C4 C5 1.33(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C24 H24A 0.9832 . ?
C24 H24B 0.9972 . ?
C24 H24C 0.9626 . ?
C18 C19 1.398(13) . ?
C18 C17 1.49(3) . ?
C18 H18 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C17 H17 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C12 H12A 0.8766 . ?
C12 H12B 1.0526 . ?
C12 H12C 1.0665 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 C21 1.34(2) . ?
C22 H22 0.9500 . ?
C19 C21 1.49(3) . ?
C19 C20 1.600(19) . ?
C20 H20A 0.9009 . ?
C20 H20B 1.1905 . ?
C20 H20C 0.8629 . ?
C21 H21 0.9500 . ?
