#------------------------------------------------------------------------------
#$Date: 2024-09-24 11:55:37 +0300 (Tue, 24 Sep 2024) $
#$Revision: 294865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/43/7714306.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_7714306
loop_
_publ_author_name
'Kuang, Xiao-Man'
'Li, You-Hong'
'Yang, Meng'
'Dong, Wen'
'Leng, Ji-Dong'
_publ_section_title
;
 LnIII/MnII-LnIII complexes derived from salicylic azo dye ligand:
 synthesis, structures, magnetic and fluorescent properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02876C
_journal_year                    2023
_chemical_formula_moiety         'C30 H28 Dy N15 O11, 5.5(H2 O)'
_chemical_formula_sum            'C30 H39 Dy N15 O16.5'
_chemical_formula_weight         1036.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc26m264
_audit_creation_date             2019-08-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-13 deposited with the CCDC.	2023-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.629(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.5421(4)
_cell_length_b                   24.3774(5)
_cell_length_c                   20.5877(5)
_cell_measurement_reflns_used    18307
_cell_measurement_temperature    150.00(11)
_cell_measurement_theta_max      27.8440
_cell_measurement_theta_min      2.2740
_cell_volume                     9146.1(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  30.00   0.50   25.62    --    4.91 -91.00 -91.00  138
  2  ω    -21.00  27.00   0.50   25.62    --   -7.10 -99.00  30.00   96
  3  ω    -21.00  39.00   0.50   25.62    --    4.91 -99.00 120.00  120
  4  ω     -7.00  44.00   0.50   25.62    --    4.91  91.00  22.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0024519000
_diffrn_orient_matrix_UB_12      0.0218554000
_diffrn_orient_matrix_UB_13      -0.0222476000
_diffrn_orient_matrix_UB_21      0.0258067000
_diffrn_orient_matrix_UB_22      -0.0152460000
_diffrn_orient_matrix_UB_23      -0.0141510000
_diffrn_orient_matrix_UB_31      -0.0290420000
_diffrn_orient_matrix_UB_32      -0.0116679000
_diffrn_orient_matrix_UB_33      -0.0230960000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            59737
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.179
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.714
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       plate
_exptl_crystal_F_000             4176
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.719
_refine_diff_density_min         -1.967
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1169
_refine_ls_number_reflns         16065
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.842
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0747P)²+175.7394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1665
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12658
_reflns_number_total             16124
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02876c2.cif
_cod_data_source_block           Dy
_cod_depositor_comments
;

2024-09-24
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C60 H78 Dy2 N30 O33'
_cod_original_formula_weight         2072.52
_cod_original_formula_moiety         '2(C30 H28 Dy N15 O11), 11(H2 O)'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7714306
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C N O'
_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 99.19
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H12A-H11B
 1.82 with sigma of 0.01
 H25B-H27A
 1.82 with sigma of 0.01
 H27A-H25B
 1.9 with sigma of 0.01
 H21A-H30A
 1.9 with sigma of 0.01
3.a Free rotating group:
 O15(H15A,H15B), O33(H33A,H33B), O29(H29D,H29E), O12(H12A,H12B), O27(H27A,
 H27B), O31(H31A,H31B), O30(H30A,H30B), O13(H13A,H13B), O32(H32A,H32B),
 O28(H28A,H28B), O14(H14A,H14B)
3.b Rotating group:
 O11(H11A,H11B), O10(H10A,H10B), O26(H26B,H26C), O25(H25A,H25B)
3.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C10(H10), C26(H26), C14(H14), C17(H17), C30(H30), N1(H1), C24(H24),
 N6(H6), N11(H11), C11(H11C), C1(H1A), C21(H21), C4(H4), C6(H6A), N18(H18),
 C44(H44), C46(H46), C50(H50), C31(H31), C40(H40), C60(H60), N26(H26A),
 C41(H41), N21(H21A), C51(H51), C56(H56), C36(H36), C34(H34), C54(H54)
3.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C9(H9A,H9B,H9C), C19(H19A,H19B,H19C), C59(H59A,H59B,
 H59C), C39(H39A,H39B,H39C), C49(H49A,H49B,H49C)
;
_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 1.604
_oxdiff_exptl_absorpt_empirical_full_min 0.663
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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 0.01075(2) 0.16346(2) 0.29262(2) 0.03200(12) Uani 1 1 d . . . . .
C20 C 0.2632(4) 0.2969(3) 0.3866(4) 0.0278(17) Uani 1 1 d . . . . .
H20 H 0.2813 0.3325 0.3923 0.033 Uiso 1 1 calc R . . . .
O9 O 0.2238(3) 0.1709(2) 0.2021(3) 0.0288(12) Uani 1 1 d . . . . .
O5 O 0.1219(3) 0.1161(2) 0.3397(3) 0.0317(13) Uani 1 1 d . . . . .
O8 O -0.0242(3) 0.2525(2) 0.2395(3) 0.0309(13) Uani 1 1 d . . . . .
O3 O -0.1568(3) 0.2681(2) 0.3965(3) 0.0323(13) Uani 1 1 d . . . . .
O7 O 0.0876(3) 0.1815(2) 0.2188(3) 0.0267(12) Uani 1 1 d . . . . .
N9 N 0.4115(4) 0.3060(3) 0.4195(3) 0.0284(14) Uani 1 1 d . . . . .
C10 C -0.2349(4) 0.1951(3) 0.4237(4) 0.0285(17) Uani 1 1 d . . . . .
H10 H -0.2698 0.2196 0.4337 0.034 Uiso 1 1 calc R . . . .
O4 O 0.0892(3) 0.2266(2) 0.3529(3) 0.0296(12) Uani 1 1 d . . . . .
O6 O 0.1368(3) 0.3271(2) 0.3655(3) 0.0325(13) Uani 1 1 d . . . . .
C26 C 0.0166(4) 0.2863(3) 0.2202(4) 0.0296(18) Uani 1 1 d . . . . .
H26 H -0.0026 0.3215 0.2121 0.036 Uiso 1 1 calc R . . . .
N10 N 0.3890(3) 0.2566(3) 0.4105(3) 0.0246(14) Uani 1 1 d . . . . .
C29 C 0.3021(4) 0.1648(3) 0.2186(4) 0.0295(17) Uani 1 1 d . . . . .
H29A H 0.3242 0.1809 0.1845 0.044 Uiso 1 1 calc GR . . . .
H29B H 0.3144 0.1265 0.2226 0.044 Uiso 1 1 calc GR . . . .
H29C H 0.3201 0.1829 0.2598 0.044 Uiso 1 1 calc GR . . . .
C14 C 0.2856(4) 0.1988(3) 0.3817(4) 0.0273(17) Uani 1 1 d . . . . .
H14 H 0.3183 0.1696 0.3846 0.033 Uiso 1 1 calc R . . . .
N15 N 0.2361(3) 0.3709(3) 0.1801(3) 0.0276(14) Uani 1 1 d . . . . .
N14 N 0.3023(3) 0.3663(3) 0.1733(3) 0.0270(14) Uani 1 1 d . . . . .
C16 C 0.1587(4) 0.2330(3) 0.3630(4) 0.0252(16) Uani 1 1 d . . . . .
N8 N 0.5352(3) 0.2658(3) 0.4541(3) 0.0252(14) Uani 1 1 d . . . . .
O2 O -0.0228(3) 0.0891(3) 0.3570(4) 0.0509(18) Uani 1 1 d . . . . .
C15 C 0.2100(4) 0.1885(3) 0.3657(4) 0.0266(16) Uani 1 1 d . . . . .
O1 O -0.0641(3) 0.1980(2) 0.3634(3) 0.0365(14) Uani 1 1 d . . . . .
C28 C 0.1970(4) 0.2231(3) 0.1997(4) 0.0223(15) Uani 1 1 d . . . . .
C17 C 0.1857(4) 0.1323(3) 0.3556(4) 0.0293(18) Uani 1 1 d . . . . .
H17 H 0.2221 0.1056 0.3618 0.035 Uiso 1 1 calc R . . . .
N5 N -0.3076(3) 0.1137(3) 0.4478(3) 0.0279(14) Uani 1 1 d . . . . .
C18 C 0.1891(4) 0.2874(3) 0.3721(4) 0.0279(17) Uani 1 1 d . . . . .
C30 C 0.2352(4) 0.2690(3) 0.1914(4) 0.0264(16) Uani 1 1 d . . . . .
H30 H 0.2840 0.2662 0.1866 0.032 Uiso 1 1 calc R . . . .
N4 N -0.3568(3) 0.1474(3) 0.4553(3) 0.0278(14) Uani 1 1 d . . . . .
C25 C 0.0893(4) 0.2784(3) 0.2088(4) 0.0240(16) Uani 1 1 d . . . . .
C27 C 0.1211(4) 0.2255(3) 0.2094(4) 0.0234(16) Uani 1 1 d . . . . .
C23 C 0.2013(4) 0.3212(3) 0.1900(4) 0.0258(16) Uani 1 1 d . . . . .
N3 N -0.4329(4) 0.0699(3) 0.4864(4) 0.0364(17) Uani 1 1 d . . . . .
C7 C -0.1188(4) 0.1781(3) 0.3853(4) 0.0322(18) Uani 1 1 d . . . . .
O11 O 0.0144(3) 0.0821(2) 0.2261(4) 0.0482(17) Uani 1 1 d . . . . .
H11A H 0.0007 0.0537 0.2468 0.072 Uiso 1 1 d GR . . . .
H11B H 0.0590 0.0739 0.2222 0.072 Uiso 1 1 d DGR . . . .
N1 N -0.4796(3) 0.1531(3) 0.4708(3) 0.0286(15) Uani 1 1 d . . . . .
H1 H -0.4824 0.1876 0.4622 0.034 Uiso 1 1 calc R . . . .
C12 C 0.4880(5) 0.3086(3) 0.4369(4) 0.0293(17) Uani 1 1 d . . . . .
C3 C -0.2453(4) 0.1374(3) 0.4298(4) 0.0276(17) Uani 1 1 d . . . . .
N2 N -0.5344(4) 0.1224(3) 0.4860(3) 0.0317(15) Uani 1 1 d . . . . .
C24 C 0.1294(4) 0.3254(3) 0.1976(4) 0.0260(16) Uani 1 1 d . . . . .
H24 H 0.1070 0.3596 0.1953 0.031 Uiso 1 1 calc R . . . .
N13 N 0.2982(4) 0.4668(3) 0.1561(4) 0.0362(17) Uani 1 1 d . . . . .
C13 C 0.3125(4) 0.2507(3) 0.3929(3) 0.0237(16) Uani 1 1 d . . . . .
N6 N 0.5207(4) 0.3561(3) 0.4377(4) 0.0430(19) Uani 1 1 d . . . . .
H6 H 0.5008 0.3877 0.4286 0.052 Uiso 1 1 calc R . . . .
N11 N 0.4034(4) 0.4196(3) 0.1583(4) 0.0339(16) Uani 1 1 d . . . . .
H11 H 0.4344 0.3931 0.1608 0.041 Uiso 1 1 calc R . . . .
C8 C -0.1730(4) 0.2145(3) 0.4031(4) 0.0285(17) Uani 1 1 d . . . . .
C11 C 0.5995(4) 0.2907(4) 0.4657(4) 0.0341(19) Uani 1 1 d . . . . .
H11C H 0.6441 0.2728 0.4790 0.041 Uiso 1 1 calc R . . . .
C2 C -0.4205(4) 0.1222(3) 0.4710(4) 0.0256(16) Uani 1 1 d . . . . .
C9 C -0.2090(5) 0.3078(4) 0.4104(5) 0.038(2) Uani 1 1 d . . . . .
H9A H -0.2555 0.3014 0.3821 0.056 Uiso 1 1 calc GR . . . .
H9B H -0.1920 0.3440 0.4027 0.056 Uiso 1 1 calc GR . . . .
H9C H -0.2144 0.3046 0.4557 0.056 Uiso 1 1 calc GR . . . .
C22 C 0.3340(4) 0.4176(3) 0.1630(4) 0.0270(17) Uani 1 1 d . . . . .
C1 C -0.5037(5) 0.0736(3) 0.4959(5) 0.037(2) Uani 1 1 d . . . . .
H1A H -0.5287 0.0435 0.5085 0.044 Uiso 1 1 calc R . . . .
C19 C 0.1614(5) 0.3827(3) 0.3644(5) 0.040(2) Uani 1 1 d . . . . .
H19A H 0.1844 0.3882 0.3267 0.060 Uiso 1 1 calc GR . . . .
H19B H 0.1962 0.3903 0.4041 0.060 Uiso 1 1 calc GR . . . .
H19C H 0.1203 0.4070 0.3616 0.060 Uiso 1 1 calc GR . . . .
N7 N 0.5931(4) 0.3443(3) 0.4562(4) 0.0435(19) Uani 1 1 d . . . . .
N12 N 0.4143(4) 0.4735(3) 0.1487(4) 0.0378(17) Uani 1 1 d . . . . .
C21 C 0.3516(5) 0.5004(4) 0.1470(5) 0.042(2) Uani 1 1 d . . . . .
H21 H 0.3459 0.5380 0.1402 0.051 Uiso 1 1 calc R . . . .
O10 O -0.1104(3) 0.1517(3) 0.2292(4) 0.0471(17) Uani 1 1 d . . . . .
H10A H -0.1184 0.1174 0.2217 0.071 Uiso 1 1 d GR . . . .
H10B H -0.1123 0.1658 0.1909 0.071 Uiso 1 1 d GR . . . .
C5 C -0.1299(4) 0.1206(3) 0.3936(4) 0.0341(19) Uani 1 1 d . . . . .
C4 C -0.1925(4) 0.1019(3) 0.4158(4) 0.0333(19) Uani 1 1 d . . . . .
H4 H -0.1985 0.0644 0.4212 0.040 Uiso 1 1 calc R . . . .
C6 C -0.0772(5) 0.0807(4) 0.3826(5) 0.045(2) Uani 1 1 d . . . . .
H6A H -0.0844 0.0450 0.3959 0.054 Uiso 1 1 calc R . . . .
Dy2 Dy 0.26830(2) 0.80569(2) 0.31625(2) 0.02823(12) Uani 1 1 d . . . . .
N23 N 0.7904(3) 0.6945(3) 0.4630(3) 0.0254(14) Uani 1 1 d . . . . .
O24 O 0.4753(3) 0.8009(2) 0.2175(3) 0.0354(13) Uani 1 1 d . . . . .
O19 O 0.3461(3) 0.7400(2) 0.3728(3) 0.0258(11) Uani 1 1 d . . . . .
O20 O 0.3835(3) 0.8497(2) 0.3628(3) 0.0288(12) Uani 1 1 d . . . . .
O22 O 0.3414(3) 0.7889(2) 0.2390(3) 0.0311(12) Uani 1 1 d . . . . .
O21 O 0.3899(3) 0.6384(2) 0.3836(3) 0.0322(13) Uani 1 1 d . . . . .
N18 N -0.2287(3) 0.8101(3) 0.4720(3) 0.0274(14) Uani 1 1 d . . . . .
H18 H -0.2327 0.7753 0.4657 0.033 Uiso 1 1 calc R . . . .
O16 O 0.1981(3) 0.7695(2) 0.3887(3) 0.0326(13) Uani 1 1 d . . . . .
N25 N 0.6443(3) 0.7040(3) 0.4282(3) 0.0236(13) Uani 1 1 d . . . . .
C44 C 0.5434(4) 0.7636(3) 0.3999(3) 0.0217(15) Uani 1 1 d . . . . .
H44 H 0.5770 0.7922 0.4023 0.026 Uiso 1 1 calc R . . . .
O18 O 0.1057(3) 0.6986(2) 0.4210(3) 0.0348(13) Uani 1 1 d . . . . .
C46 C 0.4465(4) 0.8310(3) 0.3748(4) 0.0235(16) Uani 1 1 d . . . . .
H46 H 0.4843 0.8565 0.3777 0.028 Uiso 1 1 calc R . . . .
C50 C 0.5177(4) 0.6661(3) 0.4056(4) 0.0244(16) Uani 1 1 d . . . . .
H50 H 0.5346 0.6303 0.4121 0.029 Uiso 1 1 calc R . . . .
C31 C -0.2520(4) 0.8953(3) 0.4889(3) 0.0204(15) Uani 1 1 d . . . . .
H31 H -0.2781 0.9267 0.4958 0.025 Uiso 1 1 calc R . . . .
N24 N 0.6661(3) 0.6548(3) 0.4378(3) 0.0267(14) Uani 1 1 d . . . . .
N17 N -0.2809(4) 0.8455(4) 0.4796(4) 0.048(2) Uani 1 1 d . . . . .
N19 N -0.1023(3) 0.8160(3) 0.4680(3) 0.0307(15) Uani 1 1 d . . . . .
O17 O 0.2377(3) 0.8803(2) 0.3832(3) 0.0362(13) Uani 1 1 d . . . . .
N16 N -0.1788(4) 0.8942(3) 0.4871(3) 0.0323(15) Uani 1 1 d . . . . .
C47 C 0.4155(4) 0.7323(3) 0.3823(3) 0.0211(15) Uani 1 1 d . . . . .
C43 C 0.5682(4) 0.7105(3) 0.4112(3) 0.0215(15) Uani 1 1 d . . . . .
C40 C 0.0254(4) 0.7705(3) 0.4453(4) 0.0305(18) Uani 1 1 d . . . . .
H40 H -0.0092 0.7456 0.4547 0.037 Uiso 1 1 calc R . . . .
C38 C 0.0879(4) 0.7522(3) 0.4269(4) 0.0275(17) Uani 1 1 d . . . . .
C42 C 0.7433(4) 0.6516(3) 0.4527(3) 0.0234(16) Uani 1 1 d . . . . .
C33 C 0.0131(4) 0.8278(3) 0.4502(4) 0.0320(18) Uani 1 1 d . . . . .
O23 O 0.2329(3) 0.7163(2) 0.2632(3) 0.0329(13) Uani 1 1 d . . . . .
C48 C 0.4439(4) 0.6766(3) 0.3904(4) 0.0229(15) Uani 1 1 d . . . . .
C58 C 0.4492(4) 0.7485(3) 0.2157(4) 0.0280(17) Uani 1 1 d . . . . .
C60 C 0.4871(4) 0.7034(3) 0.2025(4) 0.0281(17) Uani 1 1 d . . . . .
H60 H 0.5342 0.7073 0.1935 0.034 Uiso 1 1 calc R . . . .
C45 C 0.4685(4) 0.7748(3) 0.3848(3) 0.0184(14) Uani 1 1 d . . . . .
N26 N 0.6608(4) 0.5604(3) 0.1718(4) 0.0427(19) Uani 1 1 d . . . . .
H26A H 0.6904 0.5877 0.1807 0.051 Uiso 1 1 calc R . . . .
O26 O 0.1467(3) 0.8170(2) 0.2553(3) 0.0390(14) Uani 1 1 d . . . . .
H26B H 0.1228 0.8418 0.2736 0.058 Uiso 1 1 d GR . . . .
H26C H 0.1211 0.7873 0.2569 0.058 Uiso 1 1 d GR . . . .
N20 N -0.0522(4) 0.8510(3) 0.4637(4) 0.0355(16) Uani 1 1 d . . . . .
C41 C 0.8568(5) 0.6702(4) 0.4761(4) 0.038(2) Uani 1 1 d . . . . .
H41 H 0.9009 0.6893 0.4858 0.045 Uiso 1 1 calc R . . . .
C59 C 0.5533(4) 0.8079(4) 0.2357(4) 0.0323(18) Uani 1 1 d . . . . .
H59A H 0.5763 0.7964 0.1998 0.048 Uiso 1 1 calc GR . . . .
H59B H 0.5716 0.7863 0.2741 0.048 Uiso 1 1 calc GR . . . .
H59C H 0.5642 0.8459 0.2452 0.048 Uiso 1 1 calc GR . . . .
C37 C 0.1417(4) 0.7891(3) 0.4093(4) 0.0288(17) Uani 1 1 d . . . . .
C32 C -0.1677(4) 0.8415(3) 0.4767(4) 0.0279(17) Uani 1 1 d . . . . .
N21 N 0.7777(4) 0.6050(3) 0.4583(3) 0.0334(16) Uani 1 1 d . . . . .
H21A H 0.7581 0.5729 0.4535 0.040 Uiso 1 1 calc DR . . . .
C35 C 0.1296(4) 0.8467(3) 0.4177(4) 0.0310(18) Uani 1 1 d . . . . .
N29 N 0.5551(4) 0.6083(3) 0.1801(3) 0.0297(15) Uani 1 1 d . . . . .
C51 C 0.6143(5) 0.4785(4) 0.1479(5) 0.041(2) Uani 1 1 d . . . . .
H51 H 0.6111 0.4413 0.1379 0.049 Uiso 1 1 calc R . . . .
N27 N 0.6768(4) 0.5074(3) 0.1592(4) 0.0434(19) Uani 1 1 d . . . . .
C52 C 0.5898(4) 0.5597(3) 0.1670(4) 0.0300(18) Uani 1 1 d . . . . .
C56 C 0.2726(4) 0.6825(4) 0.2431(4) 0.034(2) Uani 1 1 d . . . . .
H56 H 0.2540 0.6471 0.2364 0.041 Uiso 1 1 calc R . . . .
C53 C 0.4554(4) 0.6503(4) 0.2022(4) 0.0311(18) Uani 1 1 d . . . . .
N22 N 0.8519(4) 0.6167(3) 0.4736(4) 0.0420(18) Uani 1 1 d . . . . .
C39 C 0.0539(5) 0.6579(3) 0.4352(5) 0.046(2) Uani 1 1 d . . . . .
H39A H 0.0082 0.6622 0.4049 0.069 Uiso 1 1 calc GR . . . .
H39B H 0.0460 0.6626 0.4796 0.069 Uiso 1 1 calc GR . . . .
H39C H 0.0731 0.6219 0.4303 0.069 Uiso 1 1 calc GR . . . .
O25 O 0.2648(3) 0.8883(2) 0.2517(3) 0.0420(15) Uani 1 1 d . . . . .
H25A H 0.2228 0.9037 0.2469 0.063 Uiso 1 1 d GR . . . .
H25B H 0.2691 0.8795 0.2125 0.063 Uiso 1 1 d DGR . . . .
C57 C 0.3758(4) 0.7451(4) 0.2285(4) 0.0294(18) Uani 1 1 d . . . . .
C49 C 0.4121(5) 0.5823(4) 0.3890(6) 0.055(3) Uani 1 1 d . . . . .
H49A H 0.4390 0.5737 0.3546 0.082 Uiso 1 1 calc GR . . . .
H49B H 0.3695 0.5592 0.3846 0.082 Uiso 1 1 calc GR . . . .
H49C H 0.4428 0.5762 0.4313 0.082 Uiso 1 1 calc GR . . . .
N30 N 0.4902(4) 0.6011(3) 0.1887(3) 0.0328(16) Uani 1 1 d . . . . .
C55 C 0.3452(4) 0.6917(3) 0.2287(4) 0.0292(18) Uani 1 1 d . . . . .
C36 C 0.1830(5) 0.8870(3) 0.4075(4) 0.0347(19) Uani 1 1 d . . . . .
H36 H 0.1749 0.9225 0.4210 0.042 Uiso 1 1 calc R . . . .
C34 C 0.0653(4) 0.8646(3) 0.4383(4) 0.0339(19) Uani 1 1 d . . . . .
H34 H 0.0580 0.9019 0.4439 0.041 Uiso 1 1 calc R . . . .
N28 N 0.5587(4) 0.5094(3) 0.1530(4) 0.0393(18) Uani 1 1 d . . . . .
O15 O -0.0052(3) 0.3074(2) 0.4045(3) 0.0389(14) Uani 1 1 d . . . . .
H15A H 0.0284 0.3056 0.3816 0.058 Uiso 1 1 d G . . . .
H15B H -0.0282 0.2770 0.4018 0.058 Uiso 1 1 d G . . . .
O33 O 0.2521(3) 0.6583(3) 0.4243(4) 0.0458(16) Uani 1 1 d . . . . .
H33A H 0.2813 0.6624 0.3975 0.069 Uiso 1 1 d G . . . .
H33B H 0.2145 0.6771 0.4076 0.069 Uiso 1 1 d G . . . .
O29 O -0.3036(4) 0.9987(3) 0.5119(3) 0.0513(17) Uani 1 1 d . . . . .
H29D H -0.2905 1.0092 0.5517 0.077 Uiso 1 1 d G . . . .
H29E H -0.2882 1.0216 0.4863 0.077 Uiso 1 1 d G . . . .
O12 O 0.1496(4) 0.0644(3) 0.1902(5) 0.066(2) Uani 1 1 d . . . . .
H12A H 0.1166 0.0784 0.1607 0.099 Uiso 1 1 d DG . . . .
H12B H 0.1580 0.0889 0.2203 0.099 Uiso 1 1 d G . . . .
O27 O 0.3857(4) 0.9005(3) 0.1986(5) 0.068(2) Uani 1 1 d . . . . .
H27A H 0.3644 0.9070 0.2309 0.101 Uiso 1 1 d DG . . . .
H27B H 0.4233 0.9212 0.2053 0.101 Uiso 1 1 d G . . . .
O31 O 0.5249(10) 0.4930(7) 0.2980(8) 0.150(5) Uani 1 1 d . . . . .
H31A H 0.5593 0.5161 0.3093 0.225 Uiso 1 1 d G . . . .
H31B H 0.5031 0.4874 0.3305 0.225 Uiso 1 1 d G . . . .
C54 C 0.3855(4) 0.6450(4) 0.2148(4) 0.0316(18) Uani 1 1 d . . . . .
H54 H 0.3643 0.6104 0.2142 0.038 Uiso 1 1 calc R . . . .
O30 O 0.6969(6) 0.5163(4) 0.4995(6) 0.094(3) Uani 1 1 d . . . . .
H30A H 0.7302 0.5332 0.5260 0.140 Uiso 1 1 d DG . . . .
H30B H 0.6763 0.4929 0.5210 0.140 Uiso 1 1 d G . . . .
O13 O -0.0795(5) 0.0155(4) 0.1397(5) 0.085(3) Uani 1 1 d . . . . .
H13A H -0.0695 0.0141 0.1012 0.128 Uiso 1 1 d G . . . .
H13B H -0.1213 0.0305 0.1379 0.128 Uiso 1 1 d G . . . .
O32 O 0.8186(6) 0.4859(4) 0.2086(8) 0.127(6) Uani 1 1 d . . . . .
H32A H 0.8273 0.5106 0.2383 0.191 Uiso 1 1 d G . . . .
H32B H 0.8444 0.4917 0.1792 0.191 Uiso 1 1 d G . . . .
O28 O 0.0747(5) 0.8903(3) 0.1670(5) 0.082(3) Uani 1 1 d . . . . .
H28A H 0.0767 0.9116 0.1998 0.123 Uiso 1 1 d G . . . .
H28B H 0.0547 0.9070 0.1319 0.123 Uiso 1 1 d G . . . .
O14 O -0.0695(5) -0.0148(4) 0.0096(6) 0.081(3) Uani 1 1 d . . . . .
H14A H -0.0252 -0.0213 0.0282 0.122 Uiso 1 1 d G . . . .
H14B H -0.0882 -0.0436 -0.0098 0.122 Uiso 1 1 d G . . . .
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'
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'
Mn Mn 0.3368 0.7283 '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'
H H 0.0000 0.0000 '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
O5 Dy1 O8 137.56(17) . . ?
O5 Dy1 O11 73.9(2) . . ?
O7 Dy1 O5 76.66(18) . . ?
O7 Dy1 O8 71.59(18) . . ?
O7 Dy1 O4 79.81(19) . . ?
O7 Dy1 O2 139.76(19) . . ?
O7 Dy1 O1 148.02(18) . . ?
O7 Dy1 O11 72.5(2) . . ?
O7 Dy1 O10 107.1(2) . . ?
O4 Dy1 O5 72.30(18) . . ?
O4 Dy1 O8 74.95(18) . . ?
O4 Dy1 O2 114.1(2) . . ?
O4 Dy1 O1 79.27(19) . . ?
O4 Dy1 O11 140.24(19) . . ?
O4 Dy1 O10 143.5(2) . . ?
O2 Dy1 O5 72.82(19) . . ?
O2 Dy1 O8 147.00(18) . . ?
O2 Dy1 O11 74.3(2) . . ?
O1 Dy1 O5 118.9(2) . . ?
O1 Dy1 O8 79.76(19) . . ?
O1 Dy1 O2 71.6(2) . . ?
O1 Dy1 O11 136.6(2) . . ?
O1 Dy1 O10 77.2(2) . . ?
O11 Dy1 O8 120.3(2) . . ?
O10 Dy1 O5 144.0(2) . . ?
O10 Dy1 O8 73.74(19) . . ?
O10 Dy1 O2 84.1(2) . . ?
O10 Dy1 O11 73.4(2) . . ?
C18 C20 H20 120.6 . . ?
C18 C20 C13 118.8(7) . . ?
C13 C20 H20 120.7 . . ?
C28 O9 C29 116.7(6) . . ?
C17 O5 Dy1 131.5(5) . . ?
C26 O8 Dy1 127.3(5) . . ?
C8 O3 C9 117.4(6) . . ?
C27 O7 Dy1 129.7(5) . . ?
N10 N9 C12 111.5(6) . . ?
C3 C10 H10 120.0 . . ?
C8 C10 H10 120.1 . . ?
C8 C10 C3 119.8(7) . . ?
C16 O4 Dy1 133.2(5) . . ?
C18 O6 C19 116.9(6) . . ?
O8 C26 H26 115.9 . . ?
O8 C26 C25 128.2(7) . . ?
C25 C26 H26 116.0 . . ?
N9 N10 C13 114.9(6) . . ?
O9 C29 H29A 109.5 . . ?
O9 C29 H29B 109.5 . . ?
O9 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.7(7) . . ?
N14 N15 C23 114.8(6) . . ?
N15 N14 C22 112.1(6) . . ?
O4 C16 C15 123.6(7) . . ?
O4 C16 C18 119.7(7) . . ?
C15 C16 C18 116.7(7) . . ?
C11 N8 C12 102.1(7) . . ?
C6 O2 Dy1 132.5(6) . . ?
C14 C15 C16 119.9(7) . . ?
C14 C15 C17 118.4(7) . . ?
C16 C15 C17 121.6(7) . . ?
C7 O1 Dy1 133.0(5) . . ?
O9 C28 C30 125.5(7) . . ?
O9 C28 C27 112.8(6) . . ?
C30 C28 C27 121.7(7) . . ?
O5 C17 C15 126.9(7) . . ?
O5 C17 H17 116.5 . . ?
C15 C17 H17 116.6 . . ?
N4 N5 C3 114.5(7) . . ?
C20 C18 C16 122.5(7) . . ?
O6 C18 C20 124.7(8) . . ?
O6 C18 C16 112.8(6) . . ?
C28 C30 H30 119.9 . . ?
C28 C30 C23 120.4(7) . . ?
C23 C30 H30 119.7 . . ?
N5 N4 C2 113.3(6) . . ?
C27 C25 C26 121.9(7) . . ?
C24 C25 C26 117.6(7) . . ?
C24 C25 C27 120.6(7) . . ?
O7 C27 C28 119.8(6) . . ?
O7 C27 C25 123.6(7) . . ?
C25 C27 C28 116.5(6) . . ?
C30 C23 N15 124.4(7) . . ?
C24 C23 N15 115.7(7) . . ?
C24 C23 C30 119.9(7) . . ?
C2 N3 C1 100.6(7) . . ?
O1 C7 C8 119.6(7) . . ?
O1 C7 C5 123.6(8) . . ?
C5 C7 C8 116.9(7) . . ?
Dy1 O11 H11A 109.5 . . ?
Dy1 O11 H11B 111.6 . . ?
H11A O11 H11B 103.2 . . ?
N2 N1 H1 125.0 . . ?
C2 N1 H1 125.0 . . ?
C2 N1 N2 110.0(6) . . ?
N8 C12 N9 127.1(7) . . ?
N6 C12 N9 119.3(7) . . ?
N6 C12 N8 113.6(7) . . ?
N5 C3 C10 124.1(7) . . ?
C4 C3 C10 119.2(7) . . ?
C4 C3 N5 116.7(7) . . ?
C1 N2 N1 102.4(6) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 C25 120.9(7) . . ?
C23 C24 H24 119.5 . . ?
C21 N13 C22 101.3(7) . . ?
N10 C13 C20 122.5(7) . . ?
C14 C13 C20 120.2(7) . . ?
C14 C13 N10 117.4(7) . . ?
C12 N6 H6 127.8 . . ?
C12 N6 N7 104.4(7) . . ?
N7 N6 H6 127.8 . . ?
C22 N11 H11 128.5 . . ?
C22 N11 N12 103.0(7) . . ?
N12 N11 H11 128.5 . . ?
O3 C8 C10 125.1(7) . . ?
O3 C8 C7 113.0(7) . . ?
C10 C8 C7 121.8(7) . . ?
N8 C11 H11C 124.0 . . ?
N8 C11 N7 111.9(7) . . ?
N7 C11 H11C 124.0 . . ?
N3 C2 N4 130.6(7) . . ?
N3 C2 N1 111.2(7) . . ?
N1 C2 N4 118.2(7) . . ?
O3 C9 H9A 109.5 . . ?
O3 C9 H9B 109.5 . . ?
O3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N13 C22 N14 125.8(7) . . ?
N11 C22 N14 119.1(7) . . ?
N11 C22 N13 115.2(7) . . ?
N3 C1 H1A 122.1 . . ?
N2 C1 N3 115.8(7) . . ?
N2 C1 H1A 122.1 . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 N7 N6 107.9(7) . . ?
C21 N12 N11 109.2(7) . . ?
N13 C21 N12 111.3(8) . . ?
N13 C21 H21 124.4 . . ?
N12 C21 H21 124.4 . . ?
Dy1 O10 H10A 109.1 . . ?
Dy1 O10 H10B 109.3 . . ?
H10A O10 H10B 104.5 . . ?
C7 C5 C6 122.1(7) . . ?
C4 C5 C7 120.3(8) . . ?
C4 C5 C6 117.5(8) . . ?
C3 C4 C5 121.9(8) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.0 . . ?
O2 C6 C5 126.3(8) . . ?
O2 C6 H6A 116.9 . . ?
C5 C6 H6A 116.9 . . ?
O19 Dy2 O20 71.70(17) . . ?
O19 Dy2 O16 77.65(18) . . ?
O19 Dy2 O17 115.04(19) . . ?
O19 Dy2 O23 72.75(18) . . ?
O19 Dy2 O26 141.63(19) . . ?
O19 Dy2 O25 143.66(19) . . ?
O20 Dy2 O23 135.07(17) . . ?
O22 Dy2 O19 80.44(19) . . ?
O22 Dy2 O20 76.38(19) . . ?
O22 Dy2 O16 147.51(19) . . ?
O22 Dy2 O17 139.22(19) . . ?
O22 Dy2 O23 71.40(19) . . ?
O22 Dy2 O26 106.0(2) . . ?
O22 Dy2 O25 74.2(2) . . ?
O16 Dy2 O20 118.08(19) . . ?
O16 Dy2 O17 72.61(19) . . ?
O16 Dy2 O23 79.32(19) . . ?
O16 Dy2 O26 78.2(2) . . ?
O16 Dy2 O25 135.2(2) . . ?
O17 Dy2 O20 73.92(18) . . ?
O17 Dy2 O23 147.79(18) . . ?
O26 Dy2 O20 146.61(19) . . ?
O26 Dy2 O17 85.1(2) . . ?
O26 Dy2 O23 73.83(19) . . ?
O26 Dy2 O25 71.7(2) . . ?
O25 Dy2 O20 77.28(19) . . ?
O25 Dy2 O17 72.5(2) . . ?
O25 Dy2 O23 121.0(2) . . ?
C41 N23 C42 103.4(7) . . ?
C58 O24 C59 117.1(6) . . ?
C47 O19 Dy2 133.8(5) . . ?
C46 O20 Dy2 130.3(5) . . ?
C57 O22 Dy2 129.5(5) . . ?
C48 O21 C49 116.9(6) . . ?
N17 N18 H18 128.0 . . ?
N17 N18 C32 103.9(7) . . ?
C32 N18 H18 128.1 . . ?
C37 O16 Dy2 130.9(5) . . ?
N24 N25 C43 115.1(6) . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.6(7) . . ?
C45 C44 H44 119.6 . . ?
C38 O18 C39 117.4(6) . . ?
O20 C46 H46 116.0 . . ?
O20 C46 C45 128.0(7) . . ?
C45 C46 H46 116.0 . . ?
C43 C50 H50 120.2 . . ?
C48 C50 H50 120.3 . . ?
C48 C50 C43 119.5(7) . . ?
N17 C31 H31 124.6 . . ?
N17 C31 N16 110.8(6) . . ?
N16 C31 H31 124.6 . . ?
N25 N24 C42 111.6(6) . . ?
N18 N17 C31 109.2(7) . . ?
N20 N19 C32 111.7(7) . . ?
C36 O17 Dy2 129.4(5) . . ?
C32 N16 C31 102.0(6) . . ?
O19 C47 C48 119.2(6) . . ?
O19 C47 C45 124.6(6) . . ?
C45 C47 C48 116.2(6) . . ?
N25 C43 C50 123.6(6) . . ?
C44 C43 N25 116.0(6) . . ?
C44 C43 C50 120.4(6) . . ?
C38 C40 H40 120.0 . . ?
C38 C40 C33 119.9(8) . . ?
C33 C40 H40 120.1 . . ?
O18 C38 C37 112.7(7) . . ?
C40 C38 O18 125.1(7) . . ?
C40 C38 C37 122.2(7) . . ?
N23 C42 N24 126.2(7) . . ?
N21 C42 N23 111.8(6) . . ?
N21 C42 N24 122.0(7) . . ?
N20 C33 C40 124.3(7) . . ?
C34 C33 C40 120.1(7) . . ?
C34 C33 N20 115.5(7) . . ?
C56 O23 Dy2 127.9(5) . . ?
O21 C48 C50 125.8(6) . . ?
O21 C48 C47 112.5(6) . . ?
C50 C48 C47 121.6(7) . . ?
O24 C58 C60 124.7(7) . . ?
O24 C58 C57 113.1(7) . . ?
C60 C58 C57 122.2(7) . . ?
C58 C60 H60 119.7 . . ?
C58 C60 C53 120.6(7) . . ?
C53 C60 H60 119.7 . . ?
C44 C45 C46 117.7(6) . . ?
C44 C45 C47 121.3(6) . . ?
C47 C45 C46 120.9(6) . . ?
N27 N26 H26A 128.5 . . ?
C52 N26 H26A 128.4 . . ?
C52 N26 N27 103.1(7) . . ?
Dy2 O26 H26B 111.0 . . ?
Dy2 O26 H26C 110.7 . . ?
H26B O26 H26C 103.7 . . ?
N19 N20 C33 114.1(7) . . ?
N23 C41 H41 124.0 . . ?
N22 C41 N23 112.1(8) . . ?
N22 C41 H41 123.9 . . ?
O24 C59 H59A 109.5 . . ?
O24 C59 H59B 109.6 . . ?
O24 C59 H59C 109.4 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O16 C37 C38 119.7(7) . . ?
O16 C37 C35 123.6(7) . . ?
C35 C37 C38 116.6(7) . . ?
N18 C32 N19 118.1(7) . . ?
N16 C32 N18 114.1(7) . . ?
N16 C32 N19 127.8(7) . . ?
C42 N21 H21A 126.6 . . ?
C42 N21 N22 106.9(7) . . ?
N22 N21 H21A 126.5 . . ?
C37 C35 C36 121.5(7) . . ?
C34 C35 C37 120.0(7) . . ?
C34 C35 C36 118.5(8) . . ?
N30 N29 C52 113.3(6) . . ?
N27 C51 H51 124.5 . . ?
N28 C51 H51 124.5 . . ?
N28 C51 N27 110.9(8) . . ?
C51 N27 N26 108.6(7) . . ?
N26 C52 N29 118.1(7) . . ?
N26 C52 N28 114.2(7) . . ?
N28 C52 N29 127.6(7) . . ?
O23 C56 H56 116.5 . . ?
O23 C56 C55 127.2(8) . . ?
C55 C56 H56 116.4 . . ?
N30 C53 C60 124.8(7) . . ?
C54 C53 C60 119.3(8) . . ?
C54 C53 N30 115.9(7) . . ?
C41 N22 N21 105.9(7) . . ?
O18 C39 H39A 109.5 . . ?
O18 C39 H39B 109.5 . . ?
O18 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Dy2 O25 H25A 111.2 . . ?
Dy2 O25 H25B 108.3 . . ?
H25A O25 H25B 104.2 . . ?
O22 C57 C58 120.0(7) . . ?
O22 C57 C55 123.5(7) . . ?
C55 C57 C58 116.5(7) . . ?
O21 C49 H49A 109.4 . . ?
O21 C49 H49B 109.5 . . ?
O21 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N29 N30 C53 113.0(6) . . ?
C57 C55 C56 121.9(8) . . ?
C57 C55 C54 120.6(7) . . ?
C54 C55 C56 117.5(7) . . ?
O17 C36 C35 127.9(8) . . ?
O17 C36 H36 116.0 . . ?
C35 C36 H36 116.0 . . ?
C33 C34 C35 121.0(8) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.6 . . ?
C51 N28 C52 103.2(7) . . ?
H15A O15 H15B 109.3 . . ?
H33A O33 H33B 104.3 . . ?
H29D O29 H29E 109.2 . . ?
H12A O12 H12B 104.4 . . ?
H27A O27 H27B 104.3 . . ?
H31A O31 H31B 109.4 . . ?
C53 C54 C55 120.8(7) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
H30A O30 H30B 109.4 . . ?
H13A O13 H13B 109.4 . . ?
H32A O32 H32B 109.7 . . ?
H28A O28 H28B 109.4 . . ?
H14A O14 H14B 109.4 . . ?
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 O5 2.405(5) . ?
Dy1 O8 2.463(5) . ?
Dy1 O7 2.309(5) . ?
Dy1 O4 2.314(5) . ?
Dy1 O2 2.395(6) . ?
Dy1 O1 2.346(6) . ?
Dy1 O11 2.418(6) . ?
Dy1 O10 2.398(6) . ?
C20 H20 0.9300 . ?
C20 C18 1.371(11) . ?
C20 C13 1.441(11) . ?
O9 C29 1.437(9) . ?
O9 C28 1.364(9) . ?
O5 C17 1.233(9) . ?
O8 C26 1.234(9) . ?
O3 C8 1.353(9) . ?
O3 C9 1.435(10) . ?
O7 C27 1.272(9) . ?
N9 N10 1.277(9) . ?
N9 C12 1.399(10) . ?
C10 H10 0.9300 . ?
C10 C3 1.430(11) . ?
C10 C8 1.378(11) . ?
O4 C16 1.277(9) . ?
O6 C18 1.359(9) . ?
O6 C19 1.433(10) . ?
C26 H26 0.9300 . ?
C26 C25 1.423(11) . ?
N10 C13 1.405(9) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.403(11) . ?
C14 C13 1.363(11) . ?
N15 N14 1.265(9) . ?
N15 C23 1.403(10) . ?
N14 C22 1.415(10) . ?
C16 C15 1.438(10) . ?
C16 C18 1.438(11) . ?
N8 C12 1.365(10) . ?
N8 C11 1.321(10) . ?
O2 C6 1.237(10) . ?
C15 C17 1.444(11) . ?
O1 C7 1.280(9) . ?
C28 C30 1.352(10) . ?
C28 C27 1.458(10) . ?
C17 H17 0.9300 . ?
N5 N4 1.259(9) . ?
N5 C3 1.401(10) . ?
C30 H30 0.9300 . ?
C30 C23 1.419(11) . ?
N4 C2 1.421(10) . ?
C25 C27 1.418(10) . ?
C25 C24 1.408(10) . ?
C23 C24 1.374(11) . ?
N3 C2 1.342(10) . ?
N3 C1 1.365(11) . ?
C7 C8 1.438(11) . ?
C7 C5 1.430(11) . ?
O11 H11A 0.8749 . ?
O11 H11B 0.8705 . ?
N1 H1 0.8600 . ?
N1 N2 1.344(9) . ?
N1 C2 1.330(10) . ?
C12 N6 1.305(11) . ?
C3 C4 1.377(11) . ?
N2 C1 1.319(11) . ?
C24 H24 0.9300 . ?
N13 C22 1.365(10) . ?
N13 C21 1.326(11) . ?
N6 H6 0.8600 . ?
N6 N7 1.357(11) . ?
N11 H11 0.8600 . ?
N11 C22 1.309(10) . ?
N11 N12 1.348(9) . ?
C11 H11C 0.9300 . ?
C11 N7 1.322(11) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C1 H1A 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
N12 C21 1.332(12) . ?
C21 H21 0.9300 . ?
O10 H10A 0.8570 . ?
O10 H10B 0.8540 . ?
C5 C4 1.400(11) . ?
C5 C6 1.426(12) . ?
C4 H4 0.9300 . ?
C6 H6A 0.9300 . ?
Dy2 O19 2.320(5) . ?
Dy2 O20 2.424(5) . ?
Dy2 O22 2.309(6) . ?
Dy2 O16 2.325(5) . ?
Dy2 O17 2.411(6) . ?
Dy2 O23 2.472(6) . ?
Dy2 O26 2.385(5) . ?
Dy2 O25 2.408(6) . ?
N23 C42 1.352(10) . ?
N23 C41 1.347(10) . ?
O24 C58 1.363(10) . ?
O24 C59 1.436(9) . ?
O19 C47 1.279(9) . ?
O20 C46 1.237(9) . ?
O22 C57 1.281(10) . ?
O21 C48 1.355(9) . ?
O21 C49 1.428(10) . ?
N18 H18 0.8600 . ?
N18 N17 1.327(10) . ?
N18 C32 1.355(10) . ?
O16 C37 1.290(9) . ?
N25 N24 1.269(9) . ?
N25 C43 1.398(9) . ?
C44 H44 0.9300 . ?
C44 C43 1.380(10) . ?
C44 C45 1.393(10) . ?
O18 C38 1.359(9) . ?
O18 C39 1.449(10) . ?
C46 H46 0.9300 . ?
C46 C45 1.432(10) . ?
C50 H50 0.9300 . ?
C50 C43 1.421(10) . ?
C50 C48 1.369(10) . ?
C31 H31 0.9300 . ?
C31 N17 1.327(11) . ?
C31 N16 1.365(9) . ?
N24 C42 1.410(9) . ?
N19 N20 1.276(10) . ?
N19 C32 1.404(10) . ?
O17 C36 1.222(10) . ?
N16 C32 1.323(10) . ?
C47 C48 1.457(10) . ?
C47 C45 1.423(10) . ?
C40 H40 0.9300 . ?
C40 C38 1.358(11) . ?
C40 C33 1.421(11) . ?
C38 C37 1.438(11) . ?
C42 N21 1.298(10) . ?
C33 N20 1.410(10) . ?
C33 C34 1.375(12) . ?
O23 C56 1.225(10) . ?
C58 C60 1.360(12) . ?
C58 C57 1.437(11) . ?
C60 H60 0.9300 . ?
C60 C53 1.420(11) . ?
N26 H26A 0.8600 . ?
N26 N27 1.362(10) . ?
N26 C52 1.303(10) . ?
O26 H26B 0.8739 . ?
O26 H26C 0.8712 . ?
C41 H41 0.9300 . ?
C41 N22 1.308(12) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C37 C35 1.438(11) . ?
N21 H21A 0.8600 . ?
N21 N22 1.384(10) . ?
C35 C36 1.437(11) . ?
C35 C34 1.408(11) . ?
N29 C52 1.397(10) . ?
N29 N30 1.261(9) . ?
C51 H51 0.9300 . ?
C51 N27 1.339(12) . ?
C51 N28 1.296(12) . ?
C52 N28 1.363(10) . ?
C56 H56 0.9300 . ?
C56 C55 1.449(11) . ?
C53 N30 1.414(11) . ?
C53 C54 1.374(11) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
O25 H25A 0.8535 . ?
O25 H25B 0.8519 . ?
C57 C55 1.421(11) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C55 C54 1.419(12) . ?
C36 H36 0.9300 . ?
C34 H34 0.9300 . ?
O15 H15A 0.8480 . ?
O15 H15B 0.8530 . ?
O33 H33A 0.8484 . ?
O33 H33B 0.8525 . ?
O29 H29D 0.8495 . ?
O29 H29E 0.8515 . ?
O12 H12A 0.8516 . ?
O12 H12B 0.8536 . ?
O27 H27A 0.8490 . ?
O27 H27B 0.8519 . ?
O31 H31A 0.8515 . ?
O31 H31B 0.8524 . ?
C54 H54 0.9300 . ?
O30 H30A 0.8503 . ?
O30 H30B 0.8532 . ?
O13 H13A 0.8488 . ?
O13 H13B 0.8508 . ?
O32 H32A 0.8517 . ?
O32 H32B 0.8498 . ?
O28 H28A 0.8476 . ?
O28 H28B 0.8504 . ?
O14 H14A 0.8535 . ?
O14 H14B 0.8504 . ?
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 O5 C17 C15 16.8(12) . . . . ?
Dy1 O8 C26 C25 16.3(12) . . . . ?
Dy1 O7 C27 C28 137.6(6) . . . . ?
Dy1 O7 C27 C25 -41.1(10) . . . . ?
Dy1 O4 C16 C15 -31.9(11) . . . . ?
Dy1 O4 C16 C18 147.8(5) . . . . ?
Dy1 O2 C6 C5 -15.8(17) . . . . ?
Dy1 O1 C7 C8 -152.6(6) . . . . ?
Dy1 O1 C7 C5 27.5(13) . . . . ?
O9 C28 C30 C23 -179.8(7) . . . . ?
O9 C28 C27 O7 0.1(10) . . . . ?
O9 C28 C27 C25 178.9(6) . . . . ?
O8 C26 C25 C27 9.8(13) . . . . ?
O8 C26 C25 C24 -169.5(8) . . . . ?
N9 N10 C13 C20 -1.1(10) . . . . ?
N9 N10 C13 C14 178.9(6) . . . . ?
N9 C12 N6 N7 -179.9(7) . . . . ?
C10 C3 C4 C5 -2.2(13) . . . . ?
O4 C16 C15 C14 -175.5(7) . . . . ?
O4 C16 C15 C17 1.3(12) . . . . ?
O4 C16 C18 C20 176.4(7) . . . . ?
O4 C16 C18 O6 -2.8(10) . . . . ?
C26 C25 C27 O7 1.1(12) . . . . ?
C26 C25 C27 C28 -177.6(7) . . . . ?
C26 C25 C24 C23 176.3(7) . . . . ?
N10 N9 C12 N8 -10.7(11) . . . . ?
N10 N9 C12 N6 169.3(7) . . . . ?
C29 O9 C28 C30 21.3(11) . . . . ?
C29 O9 C28 C27 -156.7(6) . . . . ?
C14 C15 C17 O5 -177.9(8) . . . . ?
N15 N14 C22 N13 -4.4(11) . . . . ?
N15 N14 C22 N11 176.7(7) . . . . ?
N15 C23 C24 C25 -179.0(7) . . . . ?
N14 N15 C23 C30 -1.1(11) . . . . ?
N14 N15 C23 C24 179.9(7) . . . . ?
C16 C15 C17 O5 5.2(13) . . . . ?
N8 C12 N6 N7 0.2(10) . . . . ?
N8 C11 N7 N6 0.5(10) . . . . ?
C15 C14 C13 C20 -1.9(11) . . . . ?
C15 C14 C13 N10 178.1(7) . . . . ?
C15 C16 C18 C20 -3.9(11) . . . . ?
C15 C16 C18 O6 176.9(6) . . . . ?
O1 C7 C8 O3 -2.7(11) . . . . ?
O1 C7 C8 C10 176.6(8) . . . . ?
O1 C7 C5 C4 -177.7(8) . . . . ?
O1 C7 C5 C6 4.9(14) . . . . ?
C28 C30 C23 N15 -178.5(7) . . . . ?
C28 C30 C23 C24 0.5(11) . . . . ?
N5 N4 C2 N3 8.6(12) . . . . ?
N5 N4 C2 N1 -170.7(7) . . . . ?
N5 C3 C4 C5 176.3(8) . . . . ?
C18 C20 C13 N10 -177.2(7) . . . . ?
C18 C20 C13 C14 2.8(11) . . . . ?
C18 C16 C15 C14 4.7(10) . . . . ?
C18 C16 C15 C17 -178.4(7) . . . . ?
C30 C28 C27 O7 -178.0(7) . . . . ?
C30 C28 C27 C25 0.8(11) . . . . ?
C30 C23 C24 C25 2.0(11) . . . . ?
N4 N5 C3 C10 3.6(11) . . . . ?
N4 N5 C3 C4 -174.9(7) . . . . ?
C27 C28 C30 C23 -1.9(11) . . . . ?
C27 C25 C24 C23 -3.1(11) . . . . ?
C23 N15 N14 C22 179.4(6) . . . . ?
C7 C5 C4 C3 0.5(13) . . . . ?
C7 C5 C6 O2 -10.3(17) . . . . ?
N1 N2 C1 N3 -1.7(10) . . . . ?
C12 N9 N10 C13 179.9(6) . . . . ?
C12 N8 C11 N7 -0.4(9) . . . . ?
C12 N6 N7 C11 -0.4(10) . . . . ?
C3 C10 C8 O3 -179.0(7) . . . . ?
C3 C10 C8 C7 1.9(12) . . . . ?
C3 N5 N4 C2 177.7(6) . . . . ?
N2 N1 C2 N4 179.3(6) . . . . ?
N2 N1 C2 N3 -0.2(9) . . . . ?
C24 C25 C27 O7 -179.6(7) . . . . ?
C24 C25 C27 C28 1.7(10) . . . . ?
C13 C20 C18 O6 179.3(7) . . . . ?
C13 C20 C18 C16 0.2(11) . . . . ?
C13 C14 C15 C16 -2.0(11) . . . . ?
C13 C14 C15 C17 -178.9(7) . . . . ?
N11 N12 C21 N13 0.9(11) . . . . ?
C8 C10 C3 N5 -177.4(7) . . . . ?
C8 C10 C3 C4 1.0(12) . . . . ?
C8 C7 C5 C4 2.3(13) . . . . ?
C8 C7 C5 C6 -175.1(9) . . . . ?
C11 N8 C12 N9 -179.8(8) . . . . ?
C11 N8 C12 N6 0.1(9) . . . . ?
C2 N3 C1 N2 1.6(10) . . . . ?
C2 N1 N2 C1 1.1(9) . . . . ?
C9 O3 C8 C10 -1.7(12) . . . . ?
C9 O3 C8 C7 177.5(7) . . . . ?
C22 N13 C21 N12 -0.4(10) . . . . ?
C22 N11 N12 C21 -1.1(9) . . . . ?
C1 N3 C2 N4 179.8(8) . . . . ?
C1 N3 C2 N1 -0.8(9) . . . . ?
C19 O6 C18 C20 9.4(11) . . . . ?
C19 O6 C18 C16 -171.4(7) . . . . ?
N12 N11 C22 N14 179.9(7) . . . . ?
N12 N11 C22 N13 0.9(10) . . . . ?
C21 N13 C22 N14 -179.3(8) . . . . ?
C21 N13 C22 N11 -0.4(10) . . . . ?
C5 C7 C8 O3 177.3(7) . . . . ?
C5 C7 C8 C10 -3.5(12) . . . . ?
C4 C5 C6 O2 172.3(10) . . . . ?
C6 C5 C4 C3 178.0(9) . . . . ?
Dy2 O19 C47 C48 -149.5(5) . . . . ?
Dy2 O19 C47 C45 29.8(11) . . . . ?
Dy2 O20 C46 C45 -22.0(12) . . . . ?
Dy2 O22 C57 C58 -137.8(6) . . . . ?
Dy2 O22 C57 C55 42.2(10) . . . . ?
Dy2 O16 C37 C38 150.3(6) . . . . ?
Dy2 O16 C37 C35 -31.4(11) . . . . ?
Dy2 O17 C36 C35 17.4(13) . . . . ?
Dy2 O23 C56 C55 -18.2(13) . . . . ?
N23 C42 N21 N22 0.2(9) . . . . ?
N23 C41 N22 N21 -0.3(10) . . . . ?
O24 C58 C60 C53 179.4(7) . . . . ?
O24 C58 C57 O22 1.2(10) . . . . ?
O24 C58 C57 C55 -178.8(7) . . . . ?
O19 C47 C48 O21 2.9(10) . . . . ?
O19 C47 C48 C50 -175.0(7) . . . . ?
O19 C47 C45 C44 175.4(7) . . . . ?
O19 C47 C45 C46 -1.8(11) . . . . ?
O20 C46 C45 C44 -178.0(7) . . . . ?
O20 C46 C45 C47 -0.7(12) . . . . ?
O22 C57 C55 C56 -2.1(12) . . . . ?
O22 C57 C55 C54 178.2(7) . . . . ?
O16 C37 C35 C36 -4.1(13) . . . . ?
O16 C37 C35 C34 177.8(8) . . . . ?
N25 N24 C42 N23 6.7(10) . . . . ?
N25 N24 C42 N21 -173.7(7) . . . . ?
O18 C38 C37 O16 1.9(11) . . . . ?
O18 C38 C37 C35 -176.5(7) . . . . ?
C31 N16 C32 N18 -0.1(9) . . . . ?
C31 N16 C32 N19 177.7(8) . . . . ?
N24 N25 C43 C44 -179.3(6) . . . . ?
N24 N25 C43 C50 0.9(10) . . . . ?
N24 C42 N21 N22 -179.4(7) . . . . ?
N17 N18 C32 N19 -177.6(7) . . . . ?
N17 N18 C32 N16 0.4(9) . . . . ?
N17 C31 N16 C32 -0.3(8) . . . . ?
N16 C31 N17 N18 0.6(9) . . . . ?
C43 N25 N24 C42 178.2(6) . . . . ?
C43 C44 C45 C46 178.9(7) . . . . ?
C43 C44 C45 C47 1.6(11) . . . . ?
C43 C50 C48 O21 -179.9(7) . . . . ?
C43 C50 C48 C47 -2.3(11) . . . . ?
C40 C38 C37 O16 -176.2(8) . . . . ?
C40 C38 C37 C35 5.4(12) . . . . ?
C40 C33 N20 N19 -3.5(12) . . . . ?
C40 C33 C34 C35 3.4(13) . . . . ?
C38 C40 C33 N20 174.7(8) . . . . ?
C38 C40 C33 C34 -1.9(13) . . . . ?
C38 C37 C35 C36 174.2(8) . . . . ?
C38 C37 C35 C34 -3.8(11) . . . . ?
C42 N23 C41 N22 0.5(10) . . . . ?
C42 N21 N22 C41 0.1(9) . . . . ?
C33 C40 C38 O18 179.5(8) . . . . ?
C33 C40 C38 C37 -2.6(12) . . . . ?
O23 C56 C55 C57 -8.4(13) . . . . ?
O23 C56 C55 C54 171.4(8) . . . . ?
C48 C50 C43 N25 178.2(7) . . . . ?
C48 C50 C43 C44 -1.7(11) . . . . ?
C48 C47 C45 C44 -5.2(10) . . . . ?
C48 C47 C45 C46 177.6(7) . . . . ?
C58 C60 C53 N30 179.6(8) . . . . ?
C58 C60 C53 C54 0.7(12) . . . . ?
C58 C57 C55 C56 177.9(7) . . . . ?
C58 C57 C55 C54 -1.8(11) . . . . ?
C60 C58 C57 O22 -178.1(7) . . . . ?
C60 C58 C57 C55 1.9(11) . . . . ?
C60 C53 N30 N29 3.6(11) . . . . ?
C60 C53 C54 C55 -0.7(12) . . . . ?
C45 C44 C43 N25 -177.8(6) . . . . ?
C45 C44 C43 C50 2.1(11) . . . . ?
C45 C47 C48 O21 -176.5(6) . . . . ?
C45 C47 C48 C50 5.6(11) . . . . ?
N26 C52 N28 C51 -1.2(11) . . . . ?
N20 N19 C32 N18 170.2(7) . . . . ?
N20 N19 C32 N16 -7.5(12) . . . . ?
N20 C33 C34 C35 -173.5(8) . . . . ?
C41 N23 C42 N24 179.2(7) . . . . ?
C41 N23 C42 N21 -0.4(9) . . . . ?
C59 O24 C58 C60 -28.6(11) . . . . ?
C59 O24 C58 C57 152.2(7) . . . . ?
C37 C35 C36 O17 10.5(14) . . . . ?
C37 C35 C34 C33 -0.4(13) . . . . ?
C32 N18 N17 C31 -0.6(8) . . . . ?
C32 N19 N20 C33 -175.6(7) . . . . ?
N29 C52 N28 C51 -177.3(9) . . . . ?
N27 N26 C52 N29 177.4(7) . . . . ?
N27 N26 C52 N28 0.8(10) . . . . ?
N27 C51 N28 C52 1.0(11) . . . . ?
C52 N26 N27 C51 -0.2(10) . . . . ?
C52 N29 N30 C53 179.7(7) . . . . ?
C56 C55 C54 C53 -178.4(7) . . . . ?
C39 O18 C38 C40 0.3(12) . . . . ?
C39 O18 C38 C37 -177.8(7) . . . . ?
C57 C58 C60 C53 -1.3(12) . . . . ?
C57 C55 C54 C53 1.3(12) . . . . ?
C49 O21 C48 C50 -3.8(12) . . . . ?
C49 O21 C48 C47 178.3(8) . . . . ?
N30 N29 C52 N26 -165.0(8) . . . . ?
N30 N29 C52 N28 11.0(12) . . . . ?
N30 C53 C54 C55 -179.7(7) . . . . ?
C36 C35 C34 C33 -178.5(8) . . . . ?
C34 C33 N20 N19 173.3(8) . . . . ?
C34 C35 C36 O17 -171.5(9) . . . . ?
N28 C51 N27 N26 -0.5(11) . . . . ?
C54 C53 N30 N29 -177.5(7) . . . . ?
