#------------------------------------------------------------------------------
#$Date: 2022-11-08 01:55:43 +0200 (Tue, 08 Nov 2022) $
#$Revision: 279046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/16/7711697.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_7711697
loop_
_publ_author_name
'Li, Xiao-Lei'
'Ma, Zhifang'
'Wu, Jinjiang'
'Zhou, Quan'
'Tang, Jinkui'
_publ_section_title
;
 Enhancing magnetic relaxation through subcomponent self-assembly from a
 Dy2 to Dy4 grid
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02996K
_journal_year                    2022
_chemical_formula_moiety         'C32 H46 Dy2 N14 O20, 2(C3 H7 N O)'
_chemical_formula_sum            'C38 H60 Dy2 N16 O22'
_chemical_formula_weight         1418.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-10-19
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2022-10-20 deposited with the CCDC.	2022-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.499(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.314(5)
_cell_length_b                   14.009(3)
_cell_length_c                   19.509(4)
_cell_measurement_reflns_used    8607
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.20
_cell_volume                     5613(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17535
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.186
_diffrn_reflns_theta_min         1.760
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.575
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    2.729
_exptl_absorpt_correction_T_max  0.579
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0650 before and 0.0453 after correction.
The Ratio of minimum to maximum transmission is 0.8013.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5574
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0278
_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)+(0.0311P)²+3.8673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0672
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4497
_reflns_number_total             5574
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02996k2.cif
_cod_data_source_block           Dy2
_cod_database_code               7711697
_shelx_shelxl_version_number     2019/2
_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.
;
_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
2. Restrained distances
 N7-C16 \\sim N7-C17
 with sigma of 0.02
 C13-O10 \\sim C13A-O10
 with sigma of 0.02
 C13-N7 \\sim C13A-N7
 with sigma of 0.02
 N7-C16 \\sim N7-C16A
 with sigma of 0.02
 N7-C17 \\sim N7-C17A
 with sigma of 0.02
3. Restrained planarity
 C13, O10, N7, C16, C17
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C13 \\sim O10 \\sim N7 \\sim C16 \\sim C17: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C13, O10, N7, C16, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C13A)=Sof(H13A)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C16A)=
 Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(1)
 Sof(C13)=Sof(H13)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=
 Sof(H17B)=Sof(H17C)=FVAR(1)
7.a Riding coordinates:
 N2(H2)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C12(H12), C15(H15), C20(H20),
 C13(H13), C13A(H13A)
7.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C17A(H17D,H17E,H17F), C16A(H16D,H16E,H16F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.40788(2) 0.19880(2) 0.37007(2) 0.04404(7) Uani 1 1 d . . . . .
O1 O 0.36694(18) 0.2229(2) 0.59337(14) 0.0837(10) Uani 1 1 d . . . . .
O2 O 0.40311(15) 0.17069(18) 0.47966(13) 0.0605(7) Uani 1 1 d . . . . .
O3 O 0.33223(15) 0.0840(2) 0.27917(14) 0.0694(8) Uani 1 1 d . . . . .
O4 O 0.29421(15) 0.1571(3) 0.35485(17) 0.0863(10) Uani 1 1 d . . . . .
O5 O 0.23089(19) 0.0654(3) 0.2766(3) 0.1378(17) Uani 1 1 d . . . . .
O6 O 0.51456(16) 0.2398(3) 0.45069(16) 0.0784(8) Uani 1 1 d . . . . .
O7 O 0.49029(19) 0.3228(2) 0.35575(19) 0.0793(9) Uani 1 1 d . . . . .
O8 O 0.5845(2) 0.3425(3) 0.4329(3) 0.1235(15) Uani 1 1 d . . . . .
O9 O 0.36543(16) 0.3446(2) 0.40101(15) 0.0761(9) Uani 1 1 d . . . . .
N1 N 0.43426(14) 0.02549(18) 0.39931(13) 0.0388(6) Uani 1 1 d . . . . .
N2 N 0.45671(14) -0.02522(18) 0.34971(13) 0.0411(7) Uani 1 1 d . . . . .
H2 H 0.457489 -0.086602 0.351138 0.049 Uiso 1 1 d R U . . .
N3 N 0.47524(13) 0.11853(17) 0.29852(13) 0.0373(6) Uani 1 1 d . . . . .
N4 N 0.28426(19) 0.1008(3) 0.3021(2) 0.0773(10) Uani 1 1 d . . . . .
N5 N 0.5311(2) 0.3034(3) 0.4136(3) 0.0759(11) Uani 1 1 d . . . . .
N6 N 0.31448(18) 0.4385(3) 0.46304(19) 0.0728(10) Uani 1 1 d . . . . .
C1 C 0.3555(3) 0.2525(5) 0.6591(2) 0.118(2) Uani 1 1 d . . . . .
H1A H 0.311832 0.236045 0.659381 0.178 Uiso 1 1 calc R U . . .
H1B H 0.361183 0.320367 0.664226 0.178 Uiso 1 1 calc R U . . .
H1C H 0.385745 0.221033 0.697865 0.178 Uiso 1 1 calc R U . . .
C2 C 0.3714(2) 0.1268(3) 0.58321(19) 0.0613(11) Uani 1 1 d . . . . .
C3 C 0.3583(2) 0.0571(3) 0.62688(18) 0.0668(12) Uani 1 1 d . . . . .
H3 H 0.345064 0.074201 0.666945 0.080 Uiso 1 1 calc R U . . .
C4 C 0.3645(2) -0.0385(3) 0.61178(19) 0.0642(11) Uani 1 1 d . . . . .
H4 H 0.355326 -0.085089 0.641647 0.077 Uiso 1 1 calc R U . . .
C5 C 0.38418(18) -0.0648(3) 0.55285(18) 0.0552(10) Uani 1 1 d . . . . .
H5 H 0.388322 -0.129127 0.543085 0.066 Uiso 1 1 calc R U . . .
C6 C 0.39816(17) 0.0055(3) 0.50703(16) 0.0438(8) Uani 1 1 d . . . . .
C7 C 0.42242(16) -0.0272(2) 0.44865(16) 0.0415(8) Uani 1 1 d . . . . .
H7 H 0.430221 -0.092263 0.446448 0.050 Uiso 1 1 calc R U . . .
C8 C 0.47739(15) 0.0211(2) 0.29910(15) 0.0340(7) Uani 1 1 d . . . . .
C9 C 0.500000 0.1606(3) 0.250000 0.0392(10) Uani 1 2 d S T P . .
H9 H 0.500002 0.226978 0.250002 0.047 Uiso 1 2 calc R U P . .
C10 C 0.3194(3) 0.5231(3) 0.4221(3) 0.1042(19) Uani 1 1 d . . . . .
H10A H 0.324546 0.504545 0.376481 0.156 Uiso 1 1 calc R U . . .
H10B H 0.356434 0.560060 0.446954 0.156 Uiso 1 1 calc R U . . .
H10C H 0.280614 0.560624 0.415582 0.156 Uiso 1 1 calc R U . . .
C11 C 0.2862(3) 0.4477(4) 0.5234(3) 0.0980(17) Uani 1 1 d . . . . .
H11A H 0.281697 0.385538 0.542240 0.147 Uiso 1 1 calc R U . . .
H11B H 0.244245 0.477430 0.507889 0.147 Uiso 1 1 calc R U . . .
H11C H 0.314275 0.486134 0.559678 0.147 Uiso 1 1 calc R U . . .
C12 C 0.3379(2) 0.3568(3) 0.4488(2) 0.0721(12) Uani 1 1 d . . . . .
H12 H 0.333654 0.304349 0.476434 0.086 Uiso 1 1 calc R U . . .
C14 C 0.39154(18) 0.1029(3) 0.52043(16) 0.0499(9) Uani 1 1 d . . . . .
C15 C 0.500000 -0.0296(3) 0.250000 0.0356(10) Uani 1 2 d S T P . .
H15 H 0.500001 -0.096032 0.250000 0.043 Uiso 1 2 calc R U P . .
O11 O 0.05690(18) 0.2766(2) 0.16371(17) 0.0819(10) Uani 1 1 d . . . . .
N8 N 0.02406(19) 0.1263(2) 0.13229(19) 0.0693(10) Uani 1 1 d . . . . .
C18 C -0.0181(3) 0.0633(4) 0.0823(4) 0.145(3) Uani 1 1 d . . . . .
H18A H -0.036522 0.096846 0.038686 0.218 Uiso 1 1 calc R U . . .
H18B H -0.052417 0.041284 0.101760 0.218 Uiso 1 1 calc R U . . .
H18C H 0.006488 0.009602 0.073198 0.218 Uiso 1 1 calc R U . . .
C19 C 0.0660(3) 0.0819(4) 0.1937(3) 0.111(2) Uani 1 1 d . . . . .
H19A H 0.108669 0.109408 0.203107 0.167 Uiso 1 1 calc R U . . .
H19B H 0.068428 0.014699 0.185264 0.167 Uiso 1 1 calc R U . . .
H19C H 0.048855 0.091897 0.233952 0.167 Uiso 1 1 calc R U . . .
C20 C 0.0236(2) 0.2196(3) 0.1236(2) 0.0685(12) Uani 1 1 d . . . . .
H20 H -0.005143 0.243769 0.082670 0.082 Uiso 1 1 calc R U . . .
C13 C 0.3376(4) 0.2919(5) 0.1998(4) 0.068(2) Uani 0.592(10) 1 d D U P A 1
H13 H 0.362817 0.287056 0.167795 0.081 Uiso 0.592(10) 1 calc R U P A 1
O10 O 0.36463(17) 0.2783(2) 0.26085(16) 0.0758(8) Uani 1 1 d D U . . .
N7 N 0.2749(2) 0.3134(3) 0.1726(2) 0.0811(11) Uani 1 1 d D U . . .
C16 C 0.2476(7) 0.3194(11) 0.0969(5) 0.136(5) Uani 0.592(10) 1 d D U P A 1
H16A H 0.281918 0.316525 0.073609 0.205 Uiso 0.592(10) 1 calc R U P A 1
H16B H 0.224459 0.378586 0.085326 0.205 Uiso 0.592(10) 1 calc R U P A 1
H16C H 0.218130 0.267111 0.081218 0.205 Uiso 0.592(10) 1 calc R U P A 1
C17 C 0.2314(6) 0.3175(9) 0.2160(7) 0.138(5) Uani 0.592(10) 1 d D U P A 1
H17A H 0.203855 0.262147 0.207509 0.207 Uiso 0.592(10) 1 calc R U P A 1
H17B H 0.205158 0.373954 0.204821 0.207 Uiso 0.592(10) 1 calc R U P A 1
H17C H 0.255731 0.319108 0.265097 0.207 Uiso 0.592(10) 1 calc R U P A 1
C13A C 0.3132(6) 0.3176(8) 0.2375(6) 0.085(5) Uani 0.408(10) 1 d D . P A 2
H13A H 0.298839 0.355631 0.269285 0.103 Uiso 0.408(10) 1 calc R U P A 2
C17A C 0.2121(7) 0.3644(14) 0.1560(10) 0.137(7) Uani 0.408(10) 1 d D . P A 2
H17D H 0.209473 0.402059 0.196253 0.205 Uiso 0.408(10) 1 calc R U P A 2
H17E H 0.177076 0.318941 0.145183 0.205 Uiso 0.408(10) 1 calc R U P A 2
H17F H 0.208737 0.405326 0.115719 0.205 Uiso 0.408(10) 1 calc R U P A 2
C16A C 0.2920(14) 0.2731(16) 0.1146(11) 0.170(10) Uani 0.408(10) 1 d D . P A 2
H16D H 0.337821 0.281615 0.120298 0.256 Uiso 0.408(10) 1 calc R U P A 2
H16E H 0.268048 0.303938 0.071568 0.256 Uiso 0.408(10) 1 calc R U P A 2
H16F H 0.281924 0.206231 0.111966 0.256 Uiso 0.408(10) 1 calc R U P A 2
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
O2 Dy1 O3 111.66(10) . . ?
O2 Dy1 O4 76.86(11) . . ?
O2 Dy1 O6 72.30(11) . . ?
O2 Dy1 O7 116.22(11) . . ?
O2 Dy1 O9 77.74(10) . . ?
O2 Dy1 N1 70.96(8) . . ?
O2 Dy1 N3 129.72(9) . . ?
O2 Dy1 O10 148.39(10) . . ?
O4 Dy1 O3 49.79(10) . . ?
O4 Dy1 O6 148.62(11) . . ?
O4 Dy1 O7 147.87(12) . . ?
O4 Dy1 N1 87.20(11) . . ?
O4 Dy1 N3 121.47(10) . . ?
O6 Dy1 O3 151.12(10) . . ?
O6 Dy1 O7 50.41(12) . . ?
O6 Dy1 N1 88.17(11) . . ?
O6 Dy1 N3 83.82(10) . . ?
O7 Dy1 O3 131.87(10) . . ?
O9 Dy1 O3 119.65(10) . . ?
O9 Dy1 O4 78.62(12) . . ?
O9 Dy1 O6 89.23(11) . . ?
O9 Dy1 O7 76.19(11) . . ?
O9 Dy1 N1 147.85(9) . . ?
O9 Dy1 N3 146.78(10) . . ?
N1 Dy1 O3 67.67(9) . . ?
N1 Dy1 O7 124.38(10) . . ?
N3 Dy1 O3 71.84(9) . . ?
N3 Dy1 O7 74.40(9) . . ?
N3 Dy1 N1 64.54(8) . . ?
O10 Dy1 O3 69.88(11) . . ?
O10 Dy1 O4 82.36(12) . . ?
O10 Dy1 O6 122.52(12) . . ?
O10 Dy1 O7 72.11(12) . . ?
O10 Dy1 O9 74.98(10) . . ?
O10 Dy1 N1 131.85(9) . . ?
O10 Dy1 N3 81.57(9) . . ?
C2 O1 C1 116.8(4) . . ?
C14 O2 Dy1 142.0(2) . . ?
N4 O3 Dy1 93.2(2) . . ?
N4 O4 Dy1 101.1(2) . . ?
N5 O6 Dy1 98.7(3) . . ?
N5 O7 Dy1 95.0(3) . . ?
C12 O9 Dy1 126.8(3) . . ?
N2 N1 Dy1 115.69(17) . . ?
C7 N1 Dy1 130.0(2) . . ?
C7 N1 N2 113.6(3) . . ?
N1 N2 H2 119.8 . . ?
C8 N2 N1 120.4(2) . . ?
C8 N2 H2 119.8 . . ?
C8 N3 Dy1 117.68(18) . . ?
C9 N3 Dy1 125.9(2) . . ?
C9 N3 C8 115.3(3) . . ?
O3 N4 O4 115.8(4) . . ?
O5 N4 O3 122.9(4) . . ?
O5 N4 O4 121.3(4) . . ?
O6 N5 O7 115.9(4) . . ?
O8 N5 O6 121.3(5) . . ?
O8 N5 O7 122.8(5) . . ?
C10 N6 C11 118.6(4) . . ?
C12 N6 C10 120.7(4) . . ?
C12 N6 C11 120.7(4) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 125.2(3) . . ?
O1 C2 C14 113.5(4) . . ?
C3 C2 C14 121.2(4) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(4) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 117.2(3) . . ?
C14 C6 C5 120.7(3) . . ?
C14 C6 C7 122.0(3) . . ?
N1 C7 C6 126.1(3) . . ?
N1 C7 H7 116.9 . . ?
C6 C7 H7 116.9 . . ?
N2 C8 N3 118.0(2) . . ?
N2 C8 C15 120.2(3) . . ?
N3 C8 C15 121.8(3) . . ?
N3 C9 N3 127.7(4) . 2_655 ?
N3 C9 H9 116.1 . . ?
N3 C9 H9 116.1 2_655 . ?
N6 C10 H10A 109.5 . . ?
N6 C10 H10B 109.5 . . ?
N6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N6 C11 H11A 109.5 . . ?
N6 C11 H11B 109.5 . . ?
N6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O9 C12 N6 124.4(5) . . ?
O9 C12 H12 117.8 . . ?
N6 C12 H12 117.8 . . ?
O2 C14 C2 119.8(3) . . ?
O2 C14 C6 123.3(3) . . ?
C6 C14 C2 116.8(3) . . ?
C8 C15 C8 117.9(4) 2_655 . ?
C8 C15 H15 121.0 . . ?
C8 C15 H15 121.0 2_655 . ?
C19 N8 C18 115.9(4) . . ?
C20 N8 C18 122.6(4) . . ?
C20 N8 C19 121.4(4) . . ?
N8 C18 H18A 109.5 . . ?
N8 C18 H18B 109.5 . . ?
N8 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N8 C19 H19A 109.5 . . ?
N8 C19 H19B 109.5 . . ?
N8 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O11 C20 N8 126.1(4) . . ?
O11 C20 H20 116.9 . . ?
N8 C20 H20 116.9 . . ?
O10 C13 H13 116.6 . . ?
O10 C13 N7 126.9(8) . . ?
N7 C13 H13 116.6 . . ?
C13 O10 Dy1 160.9(4) . . ?
C13A O10 Dy1 130.9(7) . . ?
C13 N7 C16 120.6(8) . . ?
C13 N7 C17 121.2(7) . . ?
C17 N7 C16 117.6(9) . . ?
C13A N7 C17A 119.1(10) . . ?
C13A N7 C16A 124.7(13) . . ?
C16A N7 C17A 115.8(13) . . ?
N7 C16 H16A 109.5 . . ?
N7 C16 H16B 109.5 . . ?
N7 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C17 H17A 109.5 . . ?
N7 C17 H17B 109.5 . . ?
N7 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O10 C13A N7 128.0(11) . . ?
O10 C13A H13A 116.0 . . ?
N7 C13A H13A 116.0 . . ?
N7 C17A H17D 109.5 . . ?
N7 C17A H17E 109.5 . . ?
N7 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
N7 C16A H16D 109.5 . . ?
N7 C16A H16E 109.5 . . ?
N7 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2 2.203(2) . ?
Dy1 O3 2.608(3) . ?
Dy1 O4 2.432(3) . ?
Dy1 O6 2.462(3) . ?
Dy1 O7 2.539(3) . ?
Dy1 O9 2.376(3) . ?
Dy1 N1 2.523(3) . ?
Dy1 N3 2.519(2) . ?
Dy1 O10 2.362(3) . ?
O1 C1 1.430(5) . ?
O1 C2 1.368(5) . ?
O2 C14 1.304(4) . ?
O3 N4 1.243(4) . ?
O4 N4 1.269(4) . ?
O5 N4 1.219(5) . ?
O6 N5 1.257(5) . ?
O7 N5 1.257(5) . ?
O8 N5 1.227(5) . ?
O9 C12 1.239(5) . ?
N1 N2 1.385(3) . ?
N1 C7 1.290(4) . ?
N2 H2 0.8603 . ?
N2 C8 1.350(4) . ?
N3 C8 1.365(4) . ?
N3 C9 1.337(3) . ?
N6 C10 1.449(6) . ?
N6 C11 1.464(5) . ?
N6 C12 1.308(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.373(6) . ?
C2 C14 1.442(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.414(5) . ?
C6 C7 1.445(4) . ?
C6 C14 1.404(5) . ?
C7 H7 0.9300 . ?
C8 C15 1.379(3) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9300 . ?
C15 H15 0.9300 . ?
O11 C20 1.208(5) . ?
N8 C18 1.439(6) . ?
N8 C19 1.431(6) . ?
N8 C20 1.317(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9300 . ?
C13 H13 0.9300 . ?
C13 O10 1.191(7) . ?
C13 N7 1.334(9) . ?
O10 C13A 1.202(11) . ?
N7 C16 1.438(9) . ?
N7 C17 1.413(10) . ?
N7 C13A 1.311(12) . ?
N7 C17A 1.475(12) . ?
N7 C16A 1.398(13) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C13A H13A 0.9300 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O2 C14 C2 -157.3(3) . . . . ?
Dy1 O2 C14 C6 23.3(6) . . . . ?
Dy1 O3 N4 O4 -2.2(4) . . . . ?
Dy1 O3 N4 O5 178.5(5) . . . . ?
Dy1 O4 N4 O3 2.4(4) . . . . ?
Dy1 O4 N4 O5 -178.2(4) . . . . ?
Dy1 O6 N5 O7 2.0(4) . . . . ?
Dy1 O6 N5 O8 -177.0(4) . . . . ?
Dy1 O7 N5 O6 -1.9(4) . . . . ?
Dy1 O7 N5 O8 177.1(4) . . . . ?
Dy1 O9 C12 N6 -178.9(3) . . . . ?
Dy1 N1 N2 C8 15.1(4) . . . . ?
Dy1 N1 C7 C6 -9.4(5) . . . . ?
Dy1 N3 C8 N2 -15.2(4) . . . . ?
Dy1 N3 C8 C15 164.97(18) . . . . ?
Dy1 N3 C9 N3 -165.8(2) . . . 2_655 ?
Dy1 O10 C13A N7 -137.4(10) . . . . ?
O1 C2 C3 C4 -179.8(4) . . . . ?
O1 C2 C14 O2 -0.4(5) . . . . ?
O1 C2 C14 C6 179.1(3) . . . . ?
N1 N2 C8 N3 -0.2(4) . . . . ?
N1 N2 C8 C15 179.7(2) . . . . ?
N2 N1 C7 C6 -179.5(3) . . . . ?
N2 C8 C15 C8 -177.9(3) . . . 2_655 ?
N3 C8 C15 C8 2.0(2) . . . 2_655 ?
C1 O1 C2 C3 8.0(6) . . . . ?
C1 O1 C2 C14 -172.1(4) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C3 C2 C14 O2 179.4(4) . . . . ?
C3 C2 C14 C6 -1.1(6) . . . . ?
C3 C4 C5 C6 -0.1(6) . . . . ?
C4 C5 C6 C7 176.3(3) . . . . ?
C4 C5 C6 C14 -0.7(6) . . . . ?
C5 C6 C7 N1 175.8(3) . . . . ?
C5 C6 C14 O2 -179.3(3) . . . . ?
C5 C6 C14 C2 1.2(5) . . . . ?
C7 N1 N2 C8 -173.3(3) . . . . ?
C7 C6 C14 O2 3.9(6) . . . . ?
C7 C6 C14 C2 -175.6(3) . . . . ?
C8 N3 C9 N3 1.85(19) . . . 2_655 ?
C9 N3 C8 N2 176.1(2) . . . . ?
C9 N3 C8 C15 -3.8(4) . . . . ?
C10 N6 C12 O9 0.0(7) . . . . ?
C11 N6 C12 O9 -176.2(4) . . . . ?
C14 C2 C3 C4 0.4(6) . . . . ?
C14 C6 C7 N1 -7.3(6) . . . . ?
C18 N8 C20 O11 179.0(6) . . . . ?
C19 N8 C20 O11 0.6(8) . . . . ?
O10 C13 N7 C16 -174.3(9) . . . . ?
O10 C13 N7 C17 -3.4(11) . . . . ?
N7 C13 O10 Dy1 91.4(16) . . . . ?
C17A N7 C13A O10 177.3(14) . . . . ?
C16A N7 C13A O10 -11(2) . . . . ?
