#------------------------------------------------------------------------------
#$Date: 2023-11-05 02:17:00 +0200 (Sun, 05 Nov 2023) $
#$Revision: 287270 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/43/7714396.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_7714396
loop_
_publ_author_name
'Feng, Lixi'
'Yang, Yue'
'Wang, Yu-Xia'
'Zhao, Yizhen'
'Liu, Zhong-Yi'
'Cong, Junzhuang'
'Zhang, Yi-Quan'
'Cheng, Peng'
_publ_section_title
;
 Reversible single-crystal to single-crystal transformation between
 triangular single-molecule toroics
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03191H
_journal_year                    2023
_chemical_formula_moiety         'C20 H43 Dy3 N8 O20, C3 H6 O'
_chemical_formula_sum            'C23 H49 Dy3 N8 O21'
_chemical_formula_weight         1261.20
_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
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2gw47r
_audit_creation_date             2022-10-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-08-23 deposited with the CCDC.	2023-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                102.276(5)
_cell_angle_beta                 107.969(5)
_cell_angle_gamma                100.557(6)
_cell_formula_units_Z            2
_cell_length_a                   11.8703(8)
_cell_length_b                   11.8756(9)
_cell_length_c                   15.4895(7)
_cell_measurement_reflns_used    8658
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      28.7780
_cell_measurement_theta_min      3.4930
_cell_volume                     1955.4(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  11.00   1.00    7.50    --   18.47 -57.00 -30.00   61
  2  ω     62.00  92.00   1.00    7.50    --   18.47-178.00 150.00   30
  3  ω    -10.00  26.00   1.00    7.50    --   18.47  77.00 -60.00   36
  4  ω     -8.00  67.00   1.00    7.50    --   18.47  77.00-180.00   75
  5  ω     -2.00  24.00   1.00    7.50    --   18.47  57.00 150.00   26
  6  ω    -85.00 -36.00   1.00    7.50    --  -19.41 138.00 -99.30   49
  7  ω    -83.00  54.00   1.00    7.50    --  -19.41   0.00 -30.00  137
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0603998000
_diffrn_orient_matrix_UB_12      -0.0288000000
_diffrn_orient_matrix_UB_13      -0.0047804000
_diffrn_orient_matrix_UB_21      -0.0018634000
_diffrn_orient_matrix_UB_22      0.0520969000
_diffrn_orient_matrix_UB_23      0.0313734000
_diffrn_orient_matrix_UB_31      -0.0244915000
_diffrn_orient_matrix_UB_32      0.0219089000
_diffrn_orient_matrix_UB_33      -0.0389853000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13473
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.816
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.762
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic whiteish colourless'
_exptl_crystal_density_diffrn    2.142
_exptl_crystal_description       block
_exptl_crystal_F_000             1218
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         4.616
_refine_diff_density_min         -2.525
_refine_diff_density_rms         0.332
_refine_ls_extinction_coef       0.00076(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         6740
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0153P)²+114.1045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1575
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6131
_reflns_number_total             6740
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03191h2.cif
_cod_data_source_block           Dy3
_cod_database_code               7714396
_shelx_shelxl_version_number     2016/4
_chemical_oxdiff_formula         'Dy C H O N'
_chemical_oxdiff_usercomment     dY3-BINGTONG
_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.
;
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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
 O6-H6
 0.85 with sigma of 0.01
 O7-H7
 0.85 with sigma of 0.01
 O8-H8
 0.85 with sigma of 0.01
 Dy2-H6
 3.037961 with sigma of 0.02
 C4-H6
 1.891647 with sigma of 0.02
 Dy3-H7
 2.988873 with sigma of 0.02
 C16-H7
 1.909807 with sigma of 0.02
 C00T-H8
 1.895128 with sigma of 0.02
 Dy3-H8
 2.884535 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C10) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O3)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C6) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O20) \\sim Ueq, Uanis(C00T)
\\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C00S) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C11)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C00S(H00A,H00B), C00T(H00C,H00D), C14(H14A,H14B), C10(H10A,H10B), C010(H01A,
 H01B), C4(H4A,H4B), C15(H15A,H15B), C5(H5A,H5B), C3(H3A,H3B), C11(H11A,H11B),
 C13(H13A,H13B), C2(H2A,H2B), C9(H9A,H9B), C12(H12A,H12B), C6(H6A,H6B),
 C16(H16A,H16B), C01D(H01C,H01D), C1(H1A,H1B), C8(H8A,H8B), C7(H7A,H7B)
4.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C17(H17A,H17B,H17C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.970
_oxdiff_exptl_absorpt_empirical_full_min 0.645
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
Dy2 Dy 0.53633(6) 0.11266(6) 0.32110(4) 0.00919(19) Uani 1 1 d D . . . .
Dy1 Dy 0.57799(6) 0.35715(6) 0.22839(4) 0.0110(2) Uani 1 1 d . . . . .
Dy3 Dy 0.26678(6) 0.22951(6) 0.17684(4) 0.00944(19) Uani 1 1 d D . . . .
O1 O 0.4584(9) 0.2900(8) 0.3174(6) 0.014(2) Uani 1 1 d . . . . .
O3 O 0.3975(8) 0.3855(8) 0.1653(6) 0.0085(18) Uani 1 1 d . U . . .
O4 O 0.6783(9) 0.2383(9) 0.2906(7) 0.013(2) Uani 1 1 d . U . . .
O2 O 0.4415(9) 0.1538(8) 0.1707(6) 0.011(2) Uani 1 1 d . . . . .
O8 O 0.1976(9) 0.0937(8) 0.2461(7) 0.014(2) Uani 1 1 d D U . . .
H8 H 0.203(13) 0.022(4) 0.237(8) 0.021 Uiso 1 1 d D U . . .
O5 O 0.3516(9) -0.0163(8) 0.2911(7) 0.015(2) Uani 1 1 d . . . . .
O6 O 0.5888(9) -0.0193(9) 0.4221(7) 0.021(2) Uani 1 1 d D . . . .
H6 H 0.537(2) -0.069(11) 0.432(10) 0.031 Uiso 1 1 d D U . . .
O17 O 0.7621(11) 0.4093(12) 0.1863(8) 0.032(3) Uani 1 1 d . . . . .
O7 O 0.0442(9) 0.1835(9) 0.1032(7) 0.019(2) Uani 1 1 d D . . . .
H7 H -0.003(2) 0.116(6) 0.096(10) 0.029 Uiso 1 1 d D U . . .
O20 O 0.7116(10) 0.5044(10) 0.3765(7) 0.022(2) Uani 1 1 d . U . . .
O12 O 0.4944(10) 0.1650(9) 0.4740(7) 0.018(2) Uani 1 1 d . . . . .
O13 O 0.6752(10) 0.2488(10) 0.4798(7) 0.022(2) Uani 1 1 d . . . . .
O9 O 0.1162(11) 0.0204(11) -0.1049(7) 0.027(3) Uani 1 1 d . . . . .
O10 O 0.2169(9) 0.1895(9) 0.0006(7) 0.019(2) Uani 1 1 d . U . . .
O15 O 0.7537(12) 0.3902(12) 0.0411(9) 0.033(3) Uani 1 1 d . . . . .
N5 N 0.6054(12) 0.2290(11) 0.5233(9) 0.019(3) Uani 1 1 d . U . . .
O11 O 0.1705(9) 0.0310(9) 0.0452(7) 0.018(2) Uani 1 1 d . . . . .
N8 N 0.6999(12) 0.5961(12) 0.3495(9) 0.024(3) Uani 1 1 d . U . . .
O14 O 0.6356(12) 0.2704(11) 0.6093(8) 0.033(3) Uani 1 1 d . U . . .
N6 N 0.7036(12) 0.3769(12) 0.0980(9) 0.020(3) Uani 1 1 d . . . . .
O16 O 0.5895(10) 0.3319(10) 0.0718(7) 0.022(2) Uani 1 1 d . . . . .
N3 N 0.7331(10) 0.0331(10) 0.3285(8) 0.011(2) Uani 1 1 d . . . . .
N2 N 0.1662(11) 0.4111(11) 0.1558(9) 0.015(3) Uani 1 1 d . . . . .
O19 O 0.6283(12) 0.5786(10) 0.2634(9) 0.037(3) Uani 1 1 d . . . . .
C00S C 0.4564(13) 0.3804(13) 0.3930(10) 0.013(3) Uani 1 1 d . U . . .
H00A H 0.462042 0.455257 0.376781 0.016 Uiso 1 1 calc R U . . .
H00B H 0.526823 0.391935 0.449575 0.016 Uiso 1 1 calc R U . . .
C00T C 0.1398(13) 0.1192(12) 0.3136(10) 0.013(3) Uani 1 1 d D U . . .
H00C H 0.189472 0.111058 0.373608 0.016 Uiso 1 1 calc R U . . .
H00D H 0.060047 0.062060 0.291675 0.016 Uiso 1 1 calc R U . . .
N7 N 0.1691(11) 0.0816(12) -0.0204(8) 0.018(3) Uani 1 1 d . . . . .
O18 O 0.7547(11) 0.6968(10) 0.4024(9) 0.035(3) Uani 1 1 d . . . . .
N4 N 0.4857(11) -0.0749(10) 0.1816(8) 0.013(2) Uani 1 1 d . . . . .
N1 N 0.2295(11) 0.3300(10) 0.3260(8) 0.012(2) Uani 1 1 d . . . . .
C14 C 0.2623(13) 0.5117(13) 0.1543(10) 0.016(3) Uani 1 1 d . U . . .
H14A H 0.222786 0.558815 0.116544 0.019 Uiso 1 1 calc R U . . .
H14B H 0.307737 0.563457 0.218269 0.019 Uiso 1 1 calc R U . . .
C10 C 0.4534(13) 0.0747(13) 0.0924(10) 0.015(3) Uani 1 1 d . U . . .
H10A H 0.538426 0.093363 0.096731 0.018 Uiso 1 1 calc R U . . .
H10B H 0.403597 0.085516 0.033564 0.018 Uiso 1 1 calc R U . . .
C010 C 0.1239(13) 0.2461(13) 0.3281(11) 0.015(3) Uani 1 1 d . . . . .
H01A H 0.049869 0.245664 0.278623 0.018 Uiso 1 1 calc R U . . .
H01B H 0.114396 0.272387 0.388540 0.018 Uiso 1 1 calc R U . . .
C4 C 0.7091(14) -0.0320(15) 0.4650(11) 0.025(4) Uani 1 1 d D . . . .
H4A H 0.708351 -0.115705 0.449285 0.030 Uiso 1 1 calc R U . . .
H4B H 0.736644 -0.000856 0.533416 0.030 Uiso 1 1 calc R U . . .
C15 C 0.0635(14) 0.3675(13) 0.0599(11) 0.018(3) Uani 1 1 d . . . . .
H15A H 0.096856 0.350650 0.010270 0.022 Uiso 1 1 calc R U . . .
H15B H 0.020649 0.428602 0.050513 0.022 Uiso 1 1 calc R U . . .
C5 C 0.6984(13) -0.0907(13) 0.2660(11) 0.017(3) Uani 1 1 d . . . . .
H5A H 0.669135 -0.146525 0.296848 0.020 Uiso 1 1 calc R U . . .
H5B H 0.769936 -0.108872 0.254729 0.020 Uiso 1 1 calc R U . . .
C3 C 0.7959(13) 0.0386(14) 0.4272(10) 0.017(3) Uani 1 1 d . . . . .
H3A H 0.826156 0.121443 0.465631 0.020 Uiso 1 1 calc R U . . .
H3B H 0.865964 0.005855 0.432086 0.020 Uiso 1 1 calc R U . . .
C11 C 0.2068(14) 0.4492(13) 0.3269(10) 0.017(3) Uani 1 1 d . U . . .
H11A H 0.284804 0.507797 0.344999 0.020 Uiso 1 1 calc R U . . .
H11B H 0.171454 0.471849 0.374552 0.020 Uiso 1 1 calc R U . . .
C13 C 0.3494(13) 0.4645(12) 0.1136(9) 0.012(3) Uani 1 1 d . U . . .
H13A H 0.306731 0.421333 0.046969 0.014 Uiso 1 1 calc R U . . .
H13B H 0.415904 0.530033 0.119220 0.014 Uiso 1 1 calc R U . . .
O21 O 0.0005(14) -0.1298(12) 0.3562(10) 0.048(4) Uani 1 1 d . . . . .
C2 C 0.8159(14) 0.1150(14) 0.3007(13) 0.023(4) Uani 1 1 d . . . . .
H2A H 0.796263 0.087282 0.232878 0.028 Uiso 1 1 calc R U . . .
H2B H 0.900333 0.114799 0.332209 0.028 Uiso 1 1 calc R U . . .
C9 C 0.4120(13) -0.0554(13) 0.0923(10) 0.015(3) Uani 1 1 d . . . . .
H9A H 0.325879 -0.074985 0.084688 0.018 Uiso 1 1 calc R U . . .
H9B H 0.420922 -0.108141 0.039048 0.018 Uiso 1 1 calc R U . . .
C12 C 0.1232(13) 0.4524(12) 0.2339(10) 0.014(3) Uani 1 1 d . . . . .
H12A H 0.041770 0.402029 0.219782 0.017 Uiso 1 1 calc R U . . .
H12B H 0.116924 0.533508 0.238183 0.017 Uiso 1 1 calc R U . . .
C6 C 0.5979(14) -0.1050(14) 0.1717(10) 0.018(3) Uani 1 1 d . U . . .
H6A H 0.630631 -0.053927 0.138945 0.022 Uiso 1 1 calc R U . . .
H6B H 0.575427 -0.187035 0.132665 0.022 Uiso 1 1 calc R U . . .
C16 C -0.0260(15) 0.2537(14) 0.0555(11) 0.023(3) Uani 1 1 d D U . . .
H16A H -0.082509 0.274390 0.086016 0.028 Uiso 1 1 calc R U . . .
H16B H -0.073363 0.208178 -0.009990 0.028 Uiso 1 1 calc R U . . .
C01D C 0.3404(13) 0.3466(14) 0.4124(10) 0.019(3) Uani 1 1 d . . . . .
H01C H 0.341250 0.408813 0.464711 0.023 Uiso 1 1 calc R U . . .
H01D H 0.335927 0.272990 0.430337 0.023 Uiso 1 1 calc R U . . .
C19 C 0.0036(17) -0.3271(16) 0.3649(12) 0.032(4) Uani 1 1 d . . . . .
H19A H -0.046668 -0.404258 0.323356 0.047 Uiso 1 1 calc R U . . .
H19B H -0.018126 -0.309538 0.420146 0.047 Uiso 1 1 calc R U . . .
H19C H 0.088526 -0.327241 0.383560 0.047 Uiso 1 1 calc R U . . .
C1 C 0.8028(14) 0.2428(14) 0.3276(11) 0.021(3) Uani 1 1 d . U . . .
H1A H 0.834364 0.275724 0.396040 0.025 Uiso 1 1 calc R U . . .
H1B H 0.849241 0.293456 0.301943 0.025 Uiso 1 1 calc R U . . .
C8 C 0.3066(13) -0.1323(13) 0.2280(10) 0.015(3) Uani 1 1 d . . . . .
H8A H 0.242300 -0.133257 0.170847 0.018 Uiso 1 1 calc R U . . .
H8B H 0.271292 -0.187115 0.256962 0.018 Uiso 1 1 calc R U . . .
C7 C 0.4098(14) -0.1730(13) 0.2025(10) 0.017(3) Uani 1 1 d . . . . .
H7A H 0.461216 -0.194940 0.254858 0.021 Uiso 1 1 calc R U . . .
H7B H 0.375098 -0.242818 0.147546 0.021 Uiso 1 1 calc R U . . .
C17 C -0.062(3) -0.274(2) 0.2093(16) 0.068(8) Uani 1 1 d . . . . .
H17A H -0.081917 -0.209383 0.184900 0.102 Uiso 1 1 calc R U . . .
H17B H -0.133667 -0.340217 0.185872 0.102 Uiso 1 1 calc R U . . .
H17C H 0.001159 -0.298123 0.189277 0.102 Uiso 1 1 calc R U . . .
C18 C -0.0168(17) -0.2336(17) 0.3143(14) 0.034(4) Uani 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'
Dy Dy -0.1892 4.4098 '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'
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
Dy1 Dy2 Dy3 55.245(17) . . ?
O1 Dy2 Dy1 43.1(2) . . ?
O1 Dy2 Dy3 36.6(2) . . ?
O1 Dy2 O6 141.4(3) . . ?
O1 Dy2 O12 75.6(3) . . ?
O1 Dy2 O13 80.3(3) . . ?
O1 Dy2 N5 78.6(3) . . ?
O1 Dy2 N3 143.0(3) . . ?
O1 Dy2 N4 127.4(3) . . ?
O4 Dy2 Dy1 37.2(2) . . ?
O4 Dy2 Dy3 91.8(2) . . ?
O4 Dy2 O1 76.1(3) . . ?
O4 Dy2 O2 69.8(3) . . ?
O4 Dy2 O5 157.0(3) . . ?
O4 Dy2 O6 123.4(3) . . ?
O4 Dy2 O12 122.2(3) . . ?
O4 Dy2 O13 75.4(4) . . ?
O4 Dy2 N5 99.1(3) . . ?
O4 Dy2 N3 67.8(3) . . ?
O4 Dy2 N4 99.5(4) . . ?
O2 Dy2 Dy1 44.0(2) . . ?
O2 Dy2 Dy3 35.5(2) . . ?
O2 Dy2 O1 59.2(3) . . ?
O2 Dy2 O6 154.1(3) . . ?
O2 Dy2 O12 129.4(3) . . ?
O2 Dy2 O13 131.2(3) . . ?
O2 Dy2 N5 137.7(3) . . ?
O2 Dy2 N3 112.8(3) . . ?
O2 Dy2 N4 70.0(3) . . ?
O5 Dy2 Dy1 125.2(3) . . ?
O5 Dy2 Dy3 70.4(3) . . ?
O5 Dy2 O1 95.8(3) . . ?
O5 Dy2 O2 87.6(3) . . ?
O5 Dy2 O6 76.1(4) . . ?
O5 Dy2 O12 74.9(3) . . ?
O5 Dy2 O13 125.0(4) . . ?
O5 Dy2 N5 100.3(3) . . ?
O5 Dy2 N3 120.7(4) . . ?
O5 Dy2 N4 68.1(3) . . ?
O6 Dy2 Dy1 158.4(2) . . ?
O6 Dy2 Dy3 144.7(2) . . ?
O6 Dy2 O12 65.8(3) . . ?
O6 Dy2 O13 74.5(4) . . ?
O6 Dy2 N5 66.2(4) . . ?
O6 Dy2 N3 61.8(3) . . ?
O6 Dy2 N4 85.1(4) . . ?
O12 Dy2 Dy1 112.9(2) . . ?
O12 Dy2 Dy3 94.3(2) . . ?
O12 Dy2 N5 26.1(4) . . ?
O12 Dy2 N3 116.9(3) . . ?
O12 Dy2 N4 137.4(4) . . ?
O13 Dy2 Dy1 88.1(3) . . ?
O13 Dy2 Dy3 116.4(2) . . ?
O13 Dy2 O12 50.8(4) . . ?
O13 Dy2 N5 24.8(4) . . ?
O13 Dy2 N3 82.9(4) . . ?
O13 Dy2 N4 150.5(4) . . ?
N5 Dy2 Dy1 102.7(3) . . ?
N5 Dy2 Dy3 108.7(2) . . ?
N3 Dy2 Dy1 103.9(2) . . ?
N3 Dy2 Dy3 148.3(2) . . ?
N3 Dy2 N5 98.7(4) . . ?
N4 Dy2 Dy1 105.4(3) . . ?
N4 Dy2 Dy3 92.6(3) . . ?
N4 Dy2 N5 151.1(4) . . ?
N4 Dy2 N3 68.6(4) . . ?
Dy3 Dy1 Dy2 68.739(19) . . ?
O1 Dy1 Dy2 44.1(2) . . ?
O1 Dy1 Dy3 45.1(2) . . ?
O1 Dy1 O2 59.7(3) . . ?
O1 Dy1 O17 157.6(4) . . ?
O1 Dy1 O20 86.0(3) . . ?
O1 Dy1 N8 99.0(3) . . ?
O1 Dy1 N6 166.2(3) . . ?
O1 Dy1 O16 145.1(3) . . ?
O1 Dy1 O19 110.7(4) . . ?
O3 Dy1 Dy2 107.7(2) . . ?
O3 Dy1 Dy3 39.1(2) . . ?
O3 Dy1 O1 74.4(3) . . ?
O3 Dy1 O4 145.7(3) . . ?
O3 Dy1 O2 77.4(3) . . ?
O3 Dy1 O17 127.9(4) . . ?
O3 Dy1 O20 115.4(3) . . ?
O3 Dy1 N8 97.5(4) . . ?
O3 Dy1 N6 106.9(3) . . ?
O3 Dy1 O16 85.7(3) . . ?
O3 Dy1 O19 78.1(4) . . ?
O4 Dy1 Dy2 38.7(3) . . ?
O4 Dy1 Dy3 106.6(3) . . ?
O4 Dy1 O1 78.4(3) . . ?
O4 Dy1 O2 70.9(3) . . ?
O4 Dy1 O17 81.6(4) . . ?
O4 Dy1 O20 82.7(4) . . ?
O4 Dy1 N8 107.1(4) . . ?
O4 Dy1 N6 94.7(4) . . ?
O4 Dy1 O16 106.0(4) . . ?
O4 Dy1 O19 131.9(4) . . ?
O2 Dy1 Dy2 44.0(2) . . ?
O2 Dy1 Dy3 44.0(2) . . ?
O2 Dy1 O17 122.3(4) . . ?
O2 Dy1 N8 158.7(3) . . ?
O2 Dy1 N6 106.8(3) . . ?
O2 Dy1 O19 155.4(4) . . ?
O17 Dy1 Dy2 119.2(3) . . ?
O17 Dy1 Dy3 154.0(3) . . ?
O17 Dy1 N8 77.2(4) . . ?
O17 Dy1 N6 25.9(3) . . ?
O17 Dy1 O19 75.8(5) . . ?
O20 Dy1 Dy2 97.0(3) . . ?
O20 Dy1 Dy3 123.6(3) . . ?
O20 Dy1 O2 139.7(3) . . ?
O20 Dy1 O17 81.5(4) . . ?
O20 Dy1 N8 25.9(4) . . ?
O20 Dy1 N6 105.2(4) . . ?
O20 Dy1 O16 128.8(4) . . ?
O20 Dy1 O19 52.6(4) . . ?
N8 Dy1 Dy2 121.6(3) . . ?
N8 Dy1 Dy3 121.6(3) . . ?
N8 Dy1 N6 94.4(4) . . ?
N6 Dy1 Dy2 124.8(3) . . ?
N6 Dy1 Dy3 128.2(3) . . ?
O16 Dy1 Dy2 121.5(3) . . ?
O16 Dy1 Dy3 102.5(3) . . ?
O16 Dy1 O2 88.4(3) . . ?
O16 Dy1 O17 51.6(4) . . ?
O16 Dy1 N8 112.0(4) . . ?
O16 Dy1 N6 25.7(4) . . ?
O16 Dy1 O19 92.3(4) . . ?
O19 Dy1 Dy2 145.8(3) . . ?
O19 Dy1 Dy3 112.3(3) . . ?
O19 Dy1 N8 26.7(4) . . ?
O19 Dy1 N6 82.8(4) . . ?
Dy1 Dy3 Dy2 56.015(17) . . ?
O1 Dy3 Dy2 36.4(2) . . ?
O1 Dy3 Dy1 43.7(2) . . ?
O1 Dy3 O10 134.9(3) . . ?
O1 Dy3 O11 129.2(3) . . ?
O1 Dy3 N2 112.5(3) . . ?
O1 Dy3 N7 139.1(3) . . ?
O1 Dy3 N1 69.6(3) . . ?
O3 Dy3 Dy2 93.3(2) . . ?
O3 Dy3 Dy1 37.5(2) . . ?
O3 Dy3 O1 71.8(3) . . ?
O3 Dy3 O2 76.5(3) . . ?
O3 Dy3 O8 156.9(3) . . ?
O3 Dy3 O7 123.3(3) . . ?
O3 Dy3 O10 76.3(3) . . ?
O3 Dy3 O11 122.2(3) . . ?
O3 Dy3 N2 67.8(3) . . ?
O3 Dy3 N7 99.4(3) . . ?
O3 Dy3 N1 100.6(3) . . ?
O2 Dy3 Dy2 35.9(2) . . ?
O2 Dy3 Dy1 44.6(2) . . ?
O2 Dy3 O1 59.2(3) . . ?
O2 Dy3 O7 142.5(3) . . ?
O2 Dy3 O10 83.1(3) . . ?
O2 Dy3 O11 76.2(3) . . ?
O2 Dy3 N2 143.8(3) . . ?
O2 Dy3 N7 79.9(3) . . ?
O2 Dy3 N1 127.1(3) . . ?
O8 Dy3 Dy2 68.4(2) . . ?
O8 Dy3 Dy1 123.4(2) . . ?
O8 Dy3 O1 85.2(3) . . ?
O8 Dy3 O2 94.3(3) . . ?
O8 Dy3 O7 76.6(3) . . ?
O8 Dy3 O10 124.2(3) . . ?
O8 Dy3 O11 74.5(3) . . ?
O8 Dy3 N2 121.1(4) . . ?
O8 Dy3 N7 99.8(3) . . ?
O8 Dy3 N1 67.8(4) . . ?
O7 Dy3 Dy2 143.2(2) . . ?
O7 Dy3 Dy1 159.9(2) . . ?
O7 Dy3 O1 151.9(3) . . ?
O7 Dy3 O10 73.2(4) . . ?
O7 Dy3 O11 66.3(3) . . ?
O7 Dy3 N2 61.9(3) . . ?
O7 Dy3 N7 66.3(3) . . ?
O7 Dy3 N1 83.6(4) . . ?
O10 Dy3 Dy2 117.9(2) . . ?
O10 Dy3 Dy1 92.5(2) . . ?
O10 Dy3 O11 50.7(3) . . ?
O10 Dy3 N2 82.7(3) . . ?
O10 Dy3 N7 24.7(3) . . ?
O10 Dy3 N1 148.7(3) . . ?
O11 Dy3 Dy2 93.0(2) . . ?
O11 Dy3 Dy1 115.5(2) . . ?
O11 Dy3 N2 117.9(3) . . ?
O11 Dy3 N7 26.0(3) . . ?
O11 Dy3 N1 136.2(4) . . ?
N2 Dy3 Dy2 148.8(3) . . ?
N2 Dy3 Dy1 103.1(3) . . ?
N2 Dy3 N7 99.5(4) . . ?
N7 Dy3 Dy2 108.2(3) . . ?
N7 Dy3 Dy1 106.1(2) . . ?
N1 Dy3 Dy2 93.3(2) . . ?
N1 Dy3 Dy1 103.8(3) . . ?
N1 Dy3 N2 67.7(4) . . ?
N1 Dy3 N7 149.6(3) . . ?
Dy2 O1 Dy3 107.0(3) . . ?
Dy1 O1 Dy2 92.8(3) . . ?
Dy1 O1 Dy3 91.3(3) . . ?
C00S O1 Dy2 129.8(8) . . ?
C00S O1 Dy1 115.5(8) . . ?
C00S O1 Dy3 112.5(8) . . ?
Dy1 O3 Dy3 103.4(4) . . ?
C13 O3 Dy1 136.3(8) . . ?
C13 O3 Dy3 119.8(7) . . ?
Dy1 O4 Dy2 104.1(4) . . ?
C1 O4 Dy2 120.6(9) . . ?
C1 O4 Dy1 133.7(9) . . ?
Dy2 O2 Dy1 92.0(3) . . ?
Dy3 O2 Dy2 108.7(3) . . ?
Dy3 O2 Dy1 91.4(3) . . ?
C10 O2 Dy2 112.6(8) . . ?
C10 O2 Dy1 116.0(8) . . ?
C10 O2 Dy3 128.5(8) . . ?
Dy3 O8 H8 126.7(18) . . ?
C00T O8 Dy3 123.9(7) . . ?
C00T O8 H8 109.4(18) . . ?
C8 O5 Dy2 125.1(8) . . ?
Dy2 O6 H6 124.7(19) . . ?
C4 O6 Dy2 125.6(9) . . ?
C4 O6 H6 109.5(19) . . ?
N6 O17 Dy1 95.1(8) . . ?
Dy3 O7 H7 122.5(19) . . ?
C16 O7 Dy3 127.4(8) . . ?
C16 O7 H7 110(2) . . ?
N8 O20 Dy1 97.2(8) . . ?
N5 O12 Dy2 93.8(8) . . ?
N5 O13 Dy2 97.5(8) . . ?
N7 O10 Dy3 96.1(8) . . ?
O12 N5 Dy2 60.1(7) . . ?
O13 N5 Dy2 57.7(7) . . ?
O13 N5 O12 117.3(12) . . ?
O14 N5 Dy2 175.5(10) . . ?
O14 N5 O12 119.2(12) . . ?
O14 N5 O13 123.4(13) . . ?
N7 O11 Dy3 93.1(8) . . ?
O20 N8 Dy1 56.9(7) . . ?
O20 N8 O19 116.9(13) . . ?
O19 N8 Dy1 60.0(7) . . ?
O18 N8 Dy1 178.2(12) . . ?
O18 N8 O20 121.5(14) . . ?
O18 N8 O19 121.6(14) . . ?
O17 N6 Dy1 59.1(7) . . ?
O15 N6 Dy1 176.3(11) . . ?
O15 N6 O17 122.4(13) . . ?
O15 N6 O16 121.8(13) . . ?
O16 N6 Dy1 56.8(7) . . ?
O16 N6 O17 115.8(12) . . ?
N6 O16 Dy1 97.4(8) . . ?
C5 N3 Dy2 111.3(8) . . ?
C3 N3 Dy2 107.0(8) . . ?
C3 N3 C5 110.8(11) . . ?
C3 N3 C2 108.4(12) . . ?
C2 N3 Dy2 108.5(8) . . ?
C2 N3 C5 110.7(11) . . ?
C14 N2 Dy3 107.8(8) . . ?
C14 N2 C15 108.3(11) . . ?
C15 N2 Dy3 106.7(8) . . ?
C12 N2 Dy3 111.5(8) . . ?
C12 N2 C14 109.8(11) . . ?
C12 N2 C15 112.6(11) . . ?
N8 O19 Dy1 93.4(8) . . ?
O1 C00S H00A 109.5 . . ?
O1 C00S H00B 109.5 . . ?
O1 C00S C01D 110.7(12) . . ?
H00A C00S H00B 108.1 . . ?
C01D C00S H00A 109.5 . . ?
C01D C00S H00B 109.5 . . ?
O8 C00T H00C 109.5 . . ?
O8 C00T H00D 109.5 . . ?
O8 C00T C010 110.9(11) . . ?
H00C C00T H00D 108.0 . . ?
C010 C00T H00C 109.5 . . ?
C010 C00T H00D 109.5 . . ?
O9 N7 Dy3 173.7(9) . . ?
O9 N7 O11 119.0(13) . . ?
O10 N7 Dy3 59.1(7) . . ?
O10 N7 O9 121.1(13) . . ?
O10 N7 O11 119.9(12) . . ?
O11 N7 Dy3 60.9(7) . . ?
C9 N4 Dy2 109.6(8) . . ?
C9 N4 C6 109.1(11) . . ?
C9 N4 C7 109.4(11) . . ?
C6 N4 Dy2 112.3(8) . . ?
C6 N4 C7 111.1(11) . . ?
C7 N4 Dy2 105.3(8) . . ?
C010 N1 Dy3 105.6(8) . . ?
C010 N1 C11 111.4(11) . . ?
C010 N1 C01D 109.4(11) . . ?
C11 N1 Dy3 113.2(8) . . ?
C11 N1 C01D 107.8(11) . . ?
C01D N1 Dy3 109.3(8) . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C13 C14 N2 110.9(11) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
O2 C10 H10A 109.6 . . ?
O2 C10 H10B 109.6 . . ?
O2 C10 C9 110.2(11) . . ?
H10A C10 H10B 108.1 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C00T C010 H01A 109.3 . . ?
C00T C010 H01B 109.3 . . ?
N1 C010 C00T 111.4(11) . . ?
N1 C010 H01A 109.3 . . ?
N1 C010 H01B 109.3 . . ?
H01A C010 H01B 108.0 . . ?
O6 C4 H4A 110.1 . . ?
O6 C4 H4B 110.1 . . ?
O6 C4 C3 107.8(12) . . ?
H4A C4 H4B 108.5 . . ?
C3 C4 H4A 110.1 . . ?
C3 C4 H4B 110.1 . . ?
N2 C15 H15A 109.9 . . ?
N2 C15 H15B 109.9 . . ?
N2 C15 C16 108.9(11) . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
N3 C5 H5A 109.6 . . ?
N3 C5 H5B 109.6 . . ?
N3 C5 C6 110.4(11) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
N3 C3 C4 111.2(11) . . ?
N3 C3 H3A 109.4 . . ?
N3 C3 H3B 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N1 C11 H11A 108.9 . . ?
N1 C11 H11B 108.9 . . ?
N1 C11 C12 113.4(12) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
O3 C13 C14 108.2(11) . . ?
O3 C13 H13A 110.1 . . ?
O3 C13 H13B 110.1 . . ?
C14 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
N3 C2 H2A 109.5 . . ?
N3 C2 H2B 109.5 . . ?
N3 C2 C1 110.7(12) . . ?
H2A C2 H2B 108.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
N4 C9 C10 111.1(11) . . ?
N4 C9 H9A 109.4 . . ?
N4 C9 H9B 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N2 C12 C11 112.5(12) . . ?
N2 C12 H12A 109.1 . . ?
N2 C12 H12B 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
N4 C6 C5 113.8(12) . . ?
N4 C6 H6A 108.8 . . ?
N4 C6 H6B 108.8 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
O7 C16 C15 108.4(12) . . ?
O7 C16 H16A 110.0 . . ?
O7 C16 H16B 110.0 . . ?
C15 C16 H16A 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
C00S C01D N1 110.6(12) . . ?
C00S C01D H01C 109.5 . . ?
C00S C01D H01D 109.5 . . ?
N1 C01D H01C 109.5 . . ?
N1 C01D H01D 109.5 . . ?
H01C C01D H01D 108.1 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
O4 C1 C2 108.3(12) . . ?
O4 C1 H1A 110.0 . . ?
O4 C1 H1B 110.0 . . ?
C2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
O5 C8 H8A 109.6 . . ?
O5 C8 H8B 109.6 . . ?
O5 C8 C7 110.4(11) . . ?
H8A C8 H8B 108.1 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
N4 C7 C8 110.1(12) . . ?
N4 C7 H7A 109.6 . . ?
N4 C7 H7B 109.6 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
O21 C18 C19 122.3(18) . . ?
O21 C18 C17 120.6(19) . . ?
C17 C18 C19 117.1(17) . . ?
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
Dy2 Dy1 3.5244(9) . ?
Dy2 Dy3 3.9611(9) . ?
Dy2 O1 2.455(9) . ?
Dy2 O4 2.272(10) . ?
Dy2 O2 2.449(9) . ?
Dy2 O5 2.282(9) . ?
Dy2 O6 2.467(10) . ?
Dy2 O12 2.541(10) . ?
Dy2 O13 2.492(10) . ?
Dy2 N5 2.924(12) . ?
Dy2 N3 2.656(11) . ?
Dy2 N4 2.579(11) . ?
Dy1 Dy3 3.4921(9) . ?
Dy1 O1 2.411(10) . ?
Dy1 O3 2.184(9) . ?
Dy1 O4 2.196(9) . ?
Dy1 O2 2.452(10) . ?
Dy1 O17 2.478(11) . ?
Dy1 O20 2.422(11) . ?
Dy1 N8 2.868(14) . ?
Dy1 N6 2.879(12) . ?
Dy1 O16 2.430(10) . ?
Dy1 O19 2.487(11) . ?
Dy3 O1 2.472(9) . ?
Dy3 O3 2.265(9) . ?
Dy3 O2 2.427(9) . ?
Dy3 O8 2.285(9) . ?
Dy3 O7 2.435(10) . ?
Dy3 O10 2.525(10) . ?
Dy3 O11 2.559(10) . ?
Dy3 N2 2.681(11) . ?
Dy3 N7 2.924(12) . ?
Dy3 N1 2.571(11) . ?
O1 C00S 1.419(16) . ?
O3 C13 1.442(16) . ?
O4 C1 1.396(18) . ?
O2 C10 1.430(16) . ?
O8 H8 0.852(10) . ?
O8 C00T 1.428(16) . ?
O5 C8 1.405(17) . ?
O6 H6 0.851(10) . ?
O6 C4 1.428(17) . ?
O17 N6 1.262(16) . ?
O7 H7 0.853(10) . ?
O7 C16 1.439(17) . ?
O20 N8 1.261(17) . ?
O12 N5 1.289(17) . ?
O13 N5 1.239(17) . ?
O9 N7 1.247(15) . ?
O10 N7 1.229(17) . ?
O15 N6 1.226(16) . ?
N5 O14 1.228(17) . ?
O11 N7 1.284(16) . ?
N8 O19 1.290(17) . ?
N8 O18 1.222(17) . ?
N6 O16 1.260(17) . ?
N3 C5 1.482(18) . ?
N3 C3 1.459(17) . ?
N3 C2 1.479(18) . ?
N2 C14 1.503(19) . ?
N2 C15 1.511(18) . ?
N2 C12 1.479(18) . ?
C00S H00A 0.9700 . ?
C00S H00B 0.9700 . ?
C00S C01D 1.50(2) . ?
C00T H00C 0.9700 . ?
C00T H00D 0.9700 . ?
C00T C010 1.530(19) . ?
N4 C9 1.482(18) . ?
N4 C6 1.484(18) . ?
N4 C7 1.494(19) . ?
N1 C010 1.465(18) . ?
N1 C11 1.487(18) . ?
N1 C01D 1.505(18) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.498(19) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.53(2) . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.54(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.53(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.53(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.49(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
O21 C18 1.21(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.54(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C01D H01C 0.9700 . ?
C01D H01D 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 C18 1.50(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.52(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C18 1.48(3) . ?
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
Dy2 O1 C00S C01D -89.2(13) . . . . ?
Dy2 O4 C1 C2 53.0(14) . . . . ?
Dy2 O2 C10 C9 50.1(12) . . . . ?
Dy2 O5 C8 C7 15.1(16) . . . . ?
Dy2 O6 C4 C3 -6.9(16) . . . . ?
Dy2 O12 N5 O13 7.7(12) . . . . ?
Dy2 O12 N5 O14 -174.9(12) . . . . ?
Dy2 O13 N5 O12 -7.9(13) . . . . ?
Dy2 O13 N5 O14 174.8(12) . . . . ?
Dy2 N3 C5 C6 42.0(13) . . . . ?
Dy2 N3 C3 C4 55.8(13) . . . . ?
Dy2 N3 C2 C1 30.0(15) . . . . ?
Dy2 N4 C9 C10 36.1(13) . . . . ?
Dy2 N4 C6 C5 41.1(14) . . . . ?
Dy2 N4 C7 C8 49.1(12) . . . . ?
Dy1 O1 C00S C01D 152.9(9) . . . . ?
Dy1 O3 C13 C14 -134.6(10) . . . . ?
Dy1 O4 C1 C2 -143.4(10) . . . . ?
Dy1 O2 C10 C9 154.2(8) . . . . ?
Dy1 O17 N6 O15 176.0(13) . . . . ?
Dy1 O17 N6 O16 -2.7(13) . . . . ?
Dy1 O20 N8 O19 0.7(14) . . . . ?
Dy1 O20 N8 O18 -178.8(13) . . . . ?
Dy3 O1 C00S C01D 49.9(13) . . . . ?
Dy3 O3 C13 C14 55.2(12) . . . . ?
Dy3 O2 C10 C9 -90.7(12) . . . . ?
Dy3 O8 C00T C010 3.5(15) . . . . ?
Dy3 O7 C16 C15 -1.3(17) . . . . ?
Dy3 O10 N7 O9 172.6(11) . . . . ?
Dy3 O10 N7 O11 -5.6(13) . . . . ?
Dy3 O11 N7 O9 -172.8(11) . . . . ?
Dy3 O11 N7 O10 5.5(13) . . . . ?
Dy3 N2 C14 C13 30.3(13) . . . . ?
Dy3 N2 C15 C16 56.1(13) . . . . ?
Dy3 N2 C12 C11 37.3(13) . . . . ?
Dy3 N1 C010 C00T 49.0(12) . . . . ?
Dy3 N1 C11 C12 42.9(14) . . . . ?
Dy3 N1 C01D C00S 38.0(13) . . . . ?
O1 C00S C01D N1 -60.0(15) . . . . ?
O2 C10 C9 N4 -58.8(15) . . . . ?
O8 C00T C010 N1 -37.8(16) . . . . ?
O5 C8 C7 N4 -44.6(15) . . . . ?
O6 C4 C3 N3 -34.8(16) . . . . ?
O17 N6 O16 Dy1 2.7(14) . . . . ?
O20 N8 O19 Dy1 -0.6(14) . . . . ?
O15 N6 O16 Dy1 -175.9(12) . . . . ?
N3 C5 C6 N4 -57.2(16) . . . . ?
N3 C2 C1 O4 -52.3(17) . . . . ?
N2 C14 C13 O3 -53.6(14) . . . . ?
N2 C15 C16 O7 -38.3(16) . . . . ?
O18 N8 O19 Dy1 178.8(13) . . . . ?
N1 C11 C12 N2 -54.8(16) . . . . ?
C14 N2 C15 C16 171.9(12) . . . . ?
C14 N2 C12 C11 -82.1(14) . . . . ?
C010 N1 C11 C12 -76.0(15) . . . . ?
C010 N1 C01D C00S 153.1(12) . . . . ?
C15 N2 C14 C13 -84.8(14) . . . . ?
C15 N2 C12 C11 157.2(12) . . . . ?
C5 N3 C3 C4 -65.7(15) . . . . ?
C5 N3 C2 C1 152.4(12) . . . . ?
C3 N3 C5 C6 160.9(11) . . . . ?
C3 N3 C2 C1 -85.9(15) . . . . ?
C11 N1 C010 C00T 172.3(11) . . . . ?
C11 N1 C01D C00S -85.5(14) . . . . ?
C2 N3 C5 C6 -78.8(14) . . . . ?
C2 N3 C3 C4 172.7(12) . . . . ?
C9 N4 C6 C5 162.8(12) . . . . ?
C9 N4 C7 C8 -68.6(14) . . . . ?
C12 N2 C14 C13 152.0(11) . . . . ?
C12 N2 C15 C16 -66.6(15) . . . . ?
C6 N4 C9 C10 -87.2(14) . . . . ?
C6 N4 C7 C8 171.0(11) . . . . ?
C01D N1 C010 C00T -68.6(14) . . . . ?
C01D N1 C11 C12 164.0(12) . . . . ?
C7 N4 C9 C10 151.1(11) . . . . ?
C7 N4 C6 C5 -76.6(15) . . . . ?
