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#$Date: 2024-09-21 23:13:10 +0300 (Sat, 21 Sep 2024) $
#$Revision: 294850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/26/1572658.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_1572658
loop_
_publ_author_name
'Bajaj, Neha'
'Mavragani, Niki'
'Kitos, Alexandros A.'
'Chartrand, Daniel'
'Maris, Thierry'
'Mansikkamäki, Akseli'
'Murugesu, Muralee'
_publ_section_title
;
 Hard single-molecule magnet behavior and strong magnetic coupling in
 pyrazinyl radical-bridged lanthanide metallocenes
;
_journal_name_full               CHEM
_journal_page_first              2484
_journal_page_last               2499
_journal_paper_doi               10.1016/j.chempr.2024.04.006
_journal_volume                  10
_journal_year                    2024
_chemical_formula_moiety         'C52 H80 Dy2 N2 O2, C24 H20 B'
_chemical_formula_sum            'C76 H100 B Dy2 N2 O2'
_chemical_formula_weight         1409.38
_chemical_name_systematic
;
(μ-pyrazine radical anion)-tetrakis(pentamethylcyclopentadienyl)
-bis(tetrahydrofuran)-dysprosium(III) tetraphenylborate unknown solvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 96.155(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5504(4)
_cell_length_b                   20.3269(6)
_cell_length_c                   24.9693(7)
_cell_measurement_reflns_used    9651
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      2.23
_cell_volume                     7847.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            90326
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.658
_diffrn_reflns_theta_min         1.295
_exptl_absorpt_coefficient_mu    1.929
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green-brown
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_description       prism
_exptl_crystal_F_000             2892
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.378
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         9163
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0404
_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)+(0.0190P)²+43.8776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0923
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8188
_reflns_number_total             9163
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Dy2.cif
_cod_data_source_block           Dy2
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               1572658
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y, -z'
3 'x+1/2, y+1/2, z+1/2'
4 '-x+1, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, -y, z'
7 '-x+1/2, -y+1/2, -z+1/2'
8 '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
C1 C 0.7171(3) 0.2943(2) 0.7152(2) 0.0685(16) Uani 1 1 d . . . . .
H1 H 0.696115 0.325830 0.688882 0.082 Uiso 1 1 calc R U . . .
C2 C 0.7042(3) 0.2329(3) 0.7889(2) 0.0674(15) Uani 1 1 d . . . . .
H2 H 0.673401 0.218581 0.817589 0.081 Uiso 1 1 calc R U . . .
C3 C 0.5574(3) 0.3834(3) 0.63917(19) 0.0549(11) Uani 1 1 d . . . . .
H3A H 0.552180 0.336297 0.629162 0.066 Uiso 1 1 calc R U . . .
H3B H 0.619110 0.396227 0.641319 0.066 Uiso 1 1 calc R U . . .
C4 C 0.5033(4) 0.4255(3) 0.5986(2) 0.0766(16) Uani 1 1 d . U . . .
H4A H 0.537806 0.440757 0.569914 0.092 Uiso 1 1 calc R U . . .
H4B H 0.452464 0.400793 0.581946 0.092 Uiso 1 1 calc R U . . .
C5 C 0.4774(4) 0.4793(3) 0.6294(2) 0.088(2) Uani 1 1 d . U . . .
H5A H 0.422920 0.498739 0.612269 0.106 Uiso 1 1 calc R U . . .
H5B H 0.522633 0.513727 0.632984 0.106 Uiso 1 1 calc R U . . .
C6 C 0.4647(4) 0.4506(3) 0.6833(2) 0.0760(17) Uani 1 1 d . U . . .
H6A H 0.478880 0.483394 0.712271 0.091 Uiso 1 1 calc R U . . .
H6B H 0.404127 0.436058 0.684242 0.091 Uiso 1 1 calc R U . . .
C7 C 0.4674(3) 0.2238(2) 0.7211(2) 0.0611(13) Uani 1 1 d . . . . .
C8 C 0.4033(3) 0.2737(3) 0.7103(2) 0.0590(13) Uani 1 1 d . . . . .
C9 C 0.3708(2) 0.2900(2) 0.7589(2) 0.0590(13) Uani 1 1 d . . . . .
C10 C 0.4132(3) 0.2491(2) 0.8000(2) 0.0576(13) Uani 1 1 d . . . . .
C11 C 0.4721(3) 0.2094(2) 0.7767(2) 0.0556(12) Uani 1 1 d . . . . .
C12 C 0.5139(4) 0.1891(3) 0.6807(3) 0.0871(19) Uani 1 1 d . . . . .
H12A H 0.570847 0.175037 0.697397 0.131 Uiso 1 1 calc R U . . .
H12B H 0.521099 0.218792 0.650599 0.131 Uiso 1 1 calc R U . . .
H12C H 0.480469 0.150451 0.667371 0.131 Uiso 1 1 calc R U . . .
C13 C 0.3658(4) 0.2954(4) 0.6555(3) 0.089(2) Uani 1 1 d . . . . .
H13A H 0.318945 0.265524 0.642052 0.133 Uiso 1 1 calc R U . . .
H13B H 0.410929 0.294761 0.630949 0.133 Uiso 1 1 calc R U . . .
H13C H 0.342992 0.340162 0.657594 0.133 Uiso 1 1 calc R U . . .
C14 C 0.2965(3) 0.3366(3) 0.7654(3) 0.0803(19) Uani 1 1 d . . . . .
H14A H 0.301080 0.375225 0.742417 0.121 Uiso 1 1 calc R U . . .
H14B H 0.298769 0.350475 0.803088 0.121 Uiso 1 1 calc R U . . .
H14C H 0.241485 0.314092 0.754851 0.121 Uiso 1 1 calc R U . . .
C15 C 0.3849(4) 0.2383(3) 0.8550(2) 0.0824(19) Uani 1 1 d . . . . .
H15A H 0.354893 0.195941 0.855817 0.124 Uiso 1 1 calc R U . . .
H15B H 0.345636 0.273732 0.863230 0.124 Uiso 1 1 calc R U . . .
H15C H 0.435651 0.238115 0.881912 0.124 Uiso 1 1 calc R U . . .
C16 C 0.5187(4) 0.1521(3) 0.8050(3) 0.085(2) Uani 1 1 d . . . . .
H16A H 0.540615 0.164977 0.841740 0.127 Uiso 1 1 calc R U . . .
H16B H 0.567246 0.139034 0.785296 0.127 Uiso 1 1 calc R U . . .
H16C H 0.478692 0.115046 0.806214 0.127 Uiso 1 1 calc R U . . .
C17 C 0.6000(3) 0.4471(2) 0.8094(2) 0.0598(12) Uani 1 1 d . . . . .
C18 C 0.6514(3) 0.3972(3) 0.8353(2) 0.0604(12) Uani 1 1 d . . . . .
C19 C 0.6002(3) 0.3619(3) 0.8692(2) 0.0601(12) Uani 1 1 d . . . . .
C20 C 0.5172(3) 0.3914(2) 0.8639(2) 0.0576(12) Uani 1 1 d . . . . .
C21 C 0.5165(3) 0.4432(2) 0.8263(2) 0.0594(12) Uani 1 1 d . . . . .
C22 C 0.6344(4) 0.4999(3) 0.7748(3) 0.0865(19) Uani 1 1 d . . . . .
H22A H 0.596396 0.538415 0.773808 0.130 Uiso 1 1 calc R U . . .
H22B H 0.636274 0.483064 0.738161 0.130 Uiso 1 1 calc R U . . .
H22C H 0.692800 0.512390 0.790027 0.130 Uiso 1 1 calc R U . . .
C23 C 0.7478(3) 0.3902(4) 0.8338(3) 0.092(2) Uani 1 1 d . . . . .
H23A H 0.761804 0.396227 0.796807 0.139 Uiso 1 1 calc R U . . .
H23B H 0.766098 0.346280 0.846565 0.139 Uiso 1 1 calc R U . . .
H23C H 0.777909 0.423564 0.857153 0.139 Uiso 1 1 calc R U . . .
C24 C 0.6311(4) 0.3091(3) 0.9086(2) 0.0861(19) Uani 1 1 d . . . . .
H24A H 0.636145 0.326972 0.945217 0.129 Uiso 1 1 calc R U . . .
H24B H 0.687695 0.293065 0.900420 0.129 Uiso 1 1 calc R U . . .
H24C H 0.589625 0.272588 0.905807 0.129 Uiso 1 1 calc R U . . .
C25 C 0.4489(4) 0.3816(3) 0.9017(2) 0.0867(19) Uani 1 1 d . . . . .
H25A H 0.451819 0.417731 0.927871 0.130 Uiso 1 1 calc R U . . .
H25B H 0.458788 0.339730 0.920780 0.130 Uiso 1 1 calc R U . . .
H25C H 0.391599 0.381139 0.881071 0.130 Uiso 1 1 calc R U . . .
C26 C 0.4440(4) 0.4928(3) 0.8167(3) 0.087(2) Uani 1 1 d . . . . .
H26A H 0.430178 0.510370 0.851299 0.131 Uiso 1 1 calc R U . . .
H26B H 0.392654 0.471280 0.798243 0.131 Uiso 1 1 calc R U . . .
H26C H 0.462026 0.528757 0.794308 0.131 Uiso 1 1 calc R U . . .
C27 C 0.6628(2) 0.35255(18) 0.50034(14) 0.0354(7) Uani 1 1 d . . . . .
C28 C 0.6637(3) 0.2955(2) 0.53156(16) 0.0447(9) Uani 1 1 d . . . . .
H28 H 0.717181 0.281024 0.549624 0.054 Uiso 1 1 calc R U . . .
C29 C 0.5898(3) 0.2591(2) 0.5373(2) 0.0609(13) Uani 1 1 d . . . . .
H29 H 0.593644 0.220284 0.558686 0.073 Uiso 1 1 calc R U . . .
C30 C 0.5115(3) 0.2789(3) 0.5124(2) 0.0701(16) Uani 1 1 d . . . . .
H30 H 0.460626 0.254464 0.516617 0.084 Uiso 1 1 calc R U . . .
C31 C 0.5075(3) 0.3342(3) 0.4813(2) 0.0650(14) Uani 1 1 d . . . . .
H31 H 0.453515 0.347796 0.463273 0.078 Uiso 1 1 calc R U . . .
C32 C 0.5817(2) 0.3709(2) 0.47559(17) 0.0481(10) Uani 1 1 d . . . . .
H32 H 0.576832 0.409633 0.454194 0.058 Uiso 1 1 calc R U . . .
C33 C 0.7488(2) 0.44313(18) 0.55452(15) 0.0363(8) Uani 1 1 d . . . . .
C34 C 0.7815(2) 0.4205(2) 0.60547(16) 0.0404(8) Uani 1 1 d . . . . .
H34 H 0.809245 0.378816 0.608221 0.049 Uiso 1 1 calc R U . . .
C35 C 0.7752(3) 0.4564(2) 0.65251(17) 0.0506(11) Uani 1 1 d . . . . .
H35 H 0.798234 0.438975 0.686353 0.061 Uiso 1 1 calc R U . . .
C36 C 0.7358(3) 0.5166(2) 0.6498(2) 0.0581(13) Uani 1 1 d . . . . .
H36 H 0.731948 0.541447 0.681669 0.070 Uiso 1 1 calc R U . . .
C37 C 0.7020(4) 0.5407(2) 0.6010(2) 0.0633(13) Uani 1 1 d . . . . .
H37 H 0.674444 0.582448 0.598946 0.076 Uiso 1 1 calc R U . . .
C38 C 0.7077(3) 0.5042(2) 0.55420(19) 0.0524(10) Uani 1 1 d . . . . .
H38 H 0.682744 0.521686 0.520800 0.063 Uiso 1 1 calc R U . . .
B B 0.750000 0.3980(3) 0.500000 0.0328(11) Uani 1 2 d S T P . .
Dy1 Dy 0.53412(2) 0.33177(2) 0.77038(2) 0.04341(7) Uani 1 1 d . . . . .
N1 N 0.6663(2) 0.27927(17) 0.75476(18) 0.0557(10) Uani 1 1 d . . . . .
O1 O 0.52340(18) 0.39510(14) 0.68984(12) 0.0498(7) 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'
B B 0.0013 0.0007 '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
C2 C1 N1 124.0(4) 7_656 .
C2 C1 H1 118.0 7_656 .
N1 C1 H1 118.0 . .
C1 C2 N1 124.7(5) 7_656 .
C1 C2 H2 117.6 7_656 .
N1 C2 H2 117.6 . .
O1 C3 C4 105.3(3) . .
O1 C3 H3A 110.7 . .
C4 C3 H3A 110.7 . .
O1 C3 H3B 110.7 . .
C4 C3 H3B 110.7 . .
H3A C3 H3B 108.8 . .
C5 C4 C3 104.1(4) . .
C5 C4 H4A 110.9 . .
C3 C4 H4A 110.9 . .
C5 C4 H4B 110.9 . .
C3 C4 H4B 110.9 . .
H4A C4 H4B 109.0 . .
C4 C5 C6 105.1(5) . .
C4 C5 H5A 110.7 . .
C6 C5 H5A 110.7 . .
C4 C5 H5B 110.7 . .
C6 C5 H5B 110.7 . .
H5A C5 H5B 108.8 . .
O1 C6 C5 105.1(4) . .
O1 C6 H6A 110.7 . .
C5 C6 H6A 110.7 . .
O1 C6 H6B 110.7 . .
C5 C6 H6B 110.7 . .
H6A C6 H6B 108.8 . .
C11 C7 C8 107.1(5) . .
C11 C7 C12 126.4(5) . .
C8 C7 C12 126.2(5) . .
C11 C7 Dy1 75.0(3) . .
C8 C7 Dy1 74.5(3) . .
C12 C7 Dy1 120.8(3) . .
C9 C8 C7 108.2(4) . .
C9 C8 C13 125.4(5) . .
C7 C8 C13 125.4(6) . .
C9 C8 Dy1 74.5(3) . .
C7 C8 Dy1 74.5(3) . .
C13 C8 Dy1 125.6(3) . .
C8 C9 C10 107.7(4) . .
C8 C9 C14 126.1(4) . .
C10 C9 C14 125.8(5) . .
C8 C9 Dy1 75.0(2) . .
C10 C9 Dy1 75.3(2) . .
C14 C9 Dy1 121.2(4) . .
C11 C10 C9 108.1(4) . .
C11 C10 C15 124.5(4) . .
C9 C10 C15 125.9(5) . .
C11 C10 Dy1 74.7(2) . .
C9 C10 Dy1 73.7(2) . .
C15 C10 Dy1 128.7(4) . .
C10 C11 C7 108.9(4) . .
C10 C11 C16 123.9(5) . .
C7 C11 C16 126.2(5) . .
C10 C11 Dy1 75.2(2) . .
C7 C11 Dy1 74.4(3) . .
C16 C11 Dy1 125.9(3) . .
C7 C12 H12A 109.5 . .
C7 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C7 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C8 C13 H13A 109.5 . .
C8 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C8 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C9 C14 H14A 109.5 . .
C9 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C9 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C10 C15 H15A 109.5 . .
C10 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C10 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C11 C16 H16A 109.5 . .
C11 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C11 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 C21 108.5(4) . .
C18 C17 C22 123.9(5) . .
C21 C17 C22 127.2(5) . .
C18 C17 Dy1 73.4(3) . .
C21 C17 Dy1 74.5(3) . .
C22 C17 Dy1 123.7(4) . .
C17 C18 C19 108.2(4) . .
C17 C18 C23 125.0(5) . .
C19 C18 C23 126.1(5) . .
C17 C18 Dy1 76.2(3) . .
C19 C18 Dy1 73.7(3) . .
C23 C18 Dy1 123.7(4) . .
C20 C19 C18 107.1(4) . .
C20 C19 C24 126.1(5) . .
C18 C19 C24 126.3(5) . .
C20 C19 Dy1 75.6(3) . .
C18 C19 Dy1 75.3(3) . .
C24 C19 Dy1 120.7(4) . .
C21 C20 C19 108.7(4) . .
C21 C20 C25 124.0(5) . .
C19 C20 C25 125.6(5) . .
C21 C20 Dy1 75.6(3) . .
C19 C20 Dy1 73.5(3) . .
C25 C20 Dy1 129.1(4) . .
C20 C21 C17 107.4(4) . .
C20 C21 C26 123.8(4) . .
C17 C21 C26 127.6(5) . .
C20 C21 Dy1 73.9(3) . .
C17 C21 Dy1 75.1(3) . .
C26 C21 Dy1 126.5(4) . .
C17 C22 H22A 109.5 . .
C17 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C17 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C18 C23 H23A 109.5 . .
C18 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C18 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C19 C24 H24A 109.5 . .
C19 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C19 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C20 C25 H25A 109.5 . .
C20 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C20 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C21 C26 H26A 109.5 . .
C21 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C21 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C32 C27 C28 115.1(4) . .
C32 C27 B 123.7(3) . .
C28 C27 B 120.8(3) . .
C29 C28 C27 122.9(4) . .
C29 C28 H28 118.6 . .
C27 C28 H28 118.6 . .
C30 C29 C28 120.1(5) . .
C30 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
C31 C30 C29 119.1(4) . .
C31 C30 H30 120.4 . .
C29 C30 H30 120.4 . .
C30 C31 C32 120.8(5) . .
C30 C31 H31 119.6 . .
C32 C31 H31 119.6 . .
C27 C32 C31 122.0(4) . .
C27 C32 H32 119.0 . .
C31 C32 H32 119.0 . .
C34 C33 C38 114.8(4) . .
C34 C33 B 122.4(3) . .
C38 C33 B 122.5(4) . .
C35 C34 C33 122.9(4) . .
C35 C34 H34 118.5 . .
C33 C34 H34 118.5 . .
C36 C35 C34 119.9(4) . .
C36 C35 H35 120.1 . .
C34 C35 H35 120.1 . .
C37 C36 C35 119.5(4) . .
C37 C36 H36 120.2 . .
C35 C36 H36 120.2 . .
C36 C37 C38 120.3(5) . .
C36 C37 H37 119.9 . .
C38 C37 H37 119.9 . .
C37 C38 C33 122.5(5) . .
C37 C38 H38 118.7 . .
C33 C38 H38 118.7 . .
C27 B C27 111.5(4) . 2_656
C27 B C33 103.13(17) . .
C27 B C33 113.64(18) 2_656 .
C27 B C33 113.64(18) . 2_656
C27 B C33 103.13(17) 2_656 2_656
C33 B C33 112.1(4) . 2_656
O1 Dy1 N1 95.01(12) . .
O1 Dy1 C19 130.48(13) . .
N1 Dy1 C19 90.06(16) . .
O1 Dy1 C18 103.04(14) . .
N1 Dy1 C18 77.12(15) . .
C19 Dy1 C18 31.01(15) . .
O1 Dy1 C9 95.84(12) . .
N1 Dy1 C9 131.91(15) . .
C19 Dy1 C9 116.45(16) . .
C18 Dy1 C9 143.88(17) . .
O1 Dy1 C20 119.31(13) . .
N1 Dy1 C20 120.92(15) . .
C19 Dy1 C20 30.91(15) . .
C18 Dy1 C20 50.63(15) . .
C9 Dy1 C20 93.27(16) . .
O1 Dy1 C8 77.54(12) . .
N1 Dy1 C8 109.16(16) . .
C19 Dy1 C8 145.50(15) . .
C18 Dy1 C8 173.67(16) . .
C9 Dy1 C8 30.49(16) . .
C20 Dy1 C8 123.50(15) . .
O1 Dy1 C7 93.84(14) . .
N1 Dy1 C7 81.72(14) . .
C19 Dy1 C7 135.55(15) . .
C18 Dy1 C7 153.88(15) . .
C9 Dy1 C7 50.91(16) . .
C20 Dy1 C7 134.92(15) . .
C8 Dy1 C7 31.00(14) . .
O1 Dy1 C11 124.02(14) . .
N1 Dy1 C11 85.21(13) . .
C19 Dy1 C11 105.47(15) . .
C18 Dy1 C11 130.96(15) . .
C9 Dy1 C11 50.57(14) . .
C20 Dy1 C11 107.45(16) . .
C8 Dy1 C11 50.58(13) . .
C7 Dy1 C11 30.63(15) . .
O1 Dy1 C10 125.74(12) . .
N1 Dy1 C10 113.99(14) . .
C19 Dy1 C10 95.83(15) . .
C18 Dy1 C10 126.82(16) . .
C9 Dy1 C10 30.93(12) . .
C20 Dy1 C10 84.57(16) . .
C8 Dy1 C10 50.50(14) . .
C7 Dy1 C10 50.46(17) . .
C11 Dy1 C10 30.11(15) . .
O1 Dy1 C21 88.94(12) . .
N1 Dy1 C21 126.81(15) . .
C19 Dy1 C21 50.99(15) . .
C18 Dy1 C21 50.54(16) . .
C9 Dy1 C21 100.11(16) . .
C20 Dy1 C21 30.50(14) . .
C8 Dy1 C21 123.38(16) . .
C7 Dy1 C21 151.02(15) . .
C11 Dy1 C21 133.91(15) . .
C10 Dy1 C21 105.70(16) . .
O1 Dy1 C17 79.88(13) . .
N1 Dy1 C17 98.46(14) . .
C19 Dy1 C17 50.70(15) . .
C18 Dy1 C17 30.38(15) . .
C9 Dy1 C17 129.55(16) . .
C20 Dy1 C17 50.13(14) . .
C8 Dy1 C17 145.49(16) . .
C7 Dy1 C17 173.72(15) . .
C11 Dy1 C17 155.60(16) . .
C10 Dy1 C17 134.00(16) . .
C21 Dy1 C17 30.35(14) . .
C2 N1 C1 111.2(3) . .
C2 N1 Dy1 122.1(3) . .
C1 N1 Dy1 126.5(3) . .
C3 O1 C6 108.4(3) . .
C3 O1 Dy1 130.8(2) . .
C6 O1 Dy1 120.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.356(6) 7_656
C1 N1 1.364(6) .
C1 H1 0.9500 .
C2 N1 1.362(6) .
C2 H2 0.9500 .
C3 O1 1.442(5) .
C3 C4 1.511(7) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.419(8) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.500(7) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 O1 1.450(5) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C11 1.413(7) .
C7 C8 1.427(7) .
C7 C12 1.482(8) .
C7 Dy1 2.670(5) .
C8 C9 1.403(7) .
C8 C13 1.495(7) .
C8 Dy1 2.670(5) .
C9 C10 1.427(6) .
C9 C14 1.517(7) .
C9 Dy1 2.664(4) .
C10 C11 1.393(7) .
C10 C15 1.503(7) .
C10 Dy1 2.685(4) .
C11 C16 1.507(6) .
C11 Dy1 2.679(4) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.405(7) .
C17 C21 1.410(6) .
C17 C22 1.511(6) .
C17 Dy1 2.697(5) .
C18 C19 1.418(7) .
C18 C23 1.510(7) .
C18 Dy1 2.662(5) .
C19 C20 1.415(7) .
C19 C24 1.501(7) .
C19 Dy1 2.641(5) .
C20 C21 1.409(6) .
C20 C25 1.509(6) .
C20 Dy1 2.668(5) .
C21 C26 1.513(7) .
C21 Dy1 2.690(5) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C32 1.394(5) .
C27 C28 1.396(5) .
C27 B 1.642(5) .
C28 C29 1.387(6) .
C28 H28 0.9500 .
C29 C30 1.368(8) .
C29 H29 0.9500 .
C30 C31 1.363(8) .
C30 H30 0.9500 .
C31 C32 1.394(6) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.396(5) .
C33 C38 1.397(6) .
C33 B 1.643(5) .
C34 C35 1.394(6) .
C34 H34 0.9500 .
C35 C36 1.367(7) .
C35 H35 0.9500 .
C36 C37 1.365(7) .
C36 H36 0.9500 .
C37 C38 1.395(6) .
C37 H37 0.9500 .
C38 H38 0.9500 .
Dy1 O1 2.379(3) .
Dy1 N1 2.385(3) .
