#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:19:44 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260755 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/58/7705804.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_7705804
loop_
_publ_author_name
'Gil, Yolimar'
'Fuentealba, Pablo'
'Vega, Andrés'
'Spodine, Evgenia'
'Aravena, Daniel'
_publ_section_title
;
 Control of magnetic anisotropy by macrocyclic ligand distortion in a
 family of DyIII and ErIII single molecule magnets.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17709
_journal_page_last               17718
_journal_paper_doi               10.1039/d0dt03370g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C21 H18 Dy N9 S3'
_chemical_formula_sum            'C21 H18 Dy N9 S3'
_chemical_formula_weight         655.12
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-18 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                100.5220(10)
_cell_angle_beta                 98.2140(10)
_cell_angle_gamma                104.0710(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9518(10)
_cell_length_b                   12.8353(15)
_cell_length_c                   12.8660(15)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.80
_cell_measurement_theta_min      2.60
_cell_volume                     1228.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9626
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.679
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.327
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4547
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_description       block
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0039(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0114P)²+0.9458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0473
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4572
_reflns_number_total             4817
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03370g2.cif
_cod_data_source_block           SCD18_110_P1
_cod_depositor_comments
'Adding full bibliography for 7705804--7705809.cif.'
_cod_database_code               7705804
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.501
_shelx_estimated_absorpt_t_max   0.754
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
Dy1 Dy 0.18306(2) 0.25034(2) 0.22214(2) 0.02570(6) Uani 1 1 d . . . . .
N1 N 0.1624(3) 0.20825(18) 0.41147(18) 0.0330(5) Uani 1 1 d . . . . .
N2 N -0.1223(3) 0.14441(19) 0.2542(2) 0.0387(5) Uani 1 1 d . . . . .
N3 N -0.0636(3) 0.15976(19) 0.0575(2) 0.0404(6) Uani 1 1 d . . . . .
N4 N 0.1476(3) 0.35718(18) 0.06802(17) 0.0313(5) Uani 1 1 d . . . . .
N5 N 0.4166(3) 0.43978(18) 0.23563(18) 0.0337(5) Uani 1 1 d . . . . .
N6 N 0.4671(3) 0.3032(2) 0.36399(19) 0.0368(5) Uani 1 1 d . . . . .
C1 C 0.3079(4) 0.2303(2) 0.4870(2) 0.0397(7) Uani 1 1 d . . . . .
C2 C 0.3040(5) 0.2071(3) 0.5883(3) 0.0526(8) Uani 1 1 d . . . . .
H2 H 0.4080 0.2232 0.6390 0.063 Uiso 1 1 calc R U . . .
C3 C 0.1443(6) 0.1599(3) 0.6120(3) 0.0607(10) Uani 1 1 d . . . . .
H3 H 0.1375 0.1456 0.6798 0.073 Uiso 1 1 calc R U . . .
C4 C -0.0051(5) 0.1342(3) 0.5341(3) 0.0550(9) Uani 1 1 d . . . . .
H4 H -0.1147 0.1009 0.5480 0.066 Uiso 1 1 calc R U . . .
C5 C 0.0082(4) 0.1582(2) 0.4339(3) 0.0407(7) Uani 1 1 d . . . . .
C6 C -0.1428(4) 0.1248(2) 0.3445(3) 0.0460(8) Uani 1 1 d . . . . .
H6 H -0.2541 0.0891 0.3543 0.055 Uiso 1 1 calc R U . . .
C7 C -0.2718(4) 0.0991(3) 0.1631(3) 0.0537(9) Uani 1 1 d . . . . .
H7A H -0.3316 0.1548 0.1518 0.064 Uiso 1 1 calc R U . . .
H7B H -0.3560 0.0370 0.1768 0.064 Uiso 1 1 calc R U . . .
C8 C -0.1986(4) 0.0628(3) 0.0656(3) 0.0526(9) Uani 1 1 d . . . . .
H8A H -0.1468 0.0031 0.0742 0.063 Uiso 1 1 calc R U . . .
H8B H -0.2911 0.0378 0.0014 0.063 Uiso 1 1 calc R U . . .
C9 C -0.0906(4) 0.2031(3) -0.0217(2) 0.0441(7) Uani 1 1 d . . . . .
H9 H -0.1850 0.1677 -0.0789 0.053 Uiso 1 1 calc R U . . .
C10 C 0.0279(4) 0.3092(2) -0.0225(2) 0.0389(6) Uani 1 1 d . . . . .
C11 C 0.0144(5) 0.3564(3) -0.1102(3) 0.0510(8) Uani 1 1 d . . . . .
H11 H -0.0703 0.3203 -0.1722 0.061 Uiso 1 1 calc R U . . .
C12 C 0.1286(5) 0.4579(3) -0.1046(3) 0.0551(9) Uani 1 1 d . . . . .
H12 H 0.1203 0.4923 -0.1620 0.066 Uiso 1 1 calc R U . . .
C13 C 0.2546(5) 0.5072(3) -0.0128(3) 0.0486(8) Uani 1 1 d . . . . .
H13 H 0.3341 0.5753 -0.0073 0.058 Uiso 1 1 calc R U . . .
C14 C 0.2618(4) 0.4542(2) 0.0714(2) 0.0358(6) Uani 1 1 d . . . . .
C15 C 0.4041(4) 0.4966(2) 0.1664(2) 0.0388(6) Uani 1 1 d . . . . .
H15 H 0.4849 0.5650 0.1756 0.047 Uiso 1 1 calc R U . . .
C16 C 0.5696(4) 0.4766(3) 0.3240(2) 0.0463(8) Uani 1 1 d . . . . .
H16A H 0.5393 0.5134 0.3886 0.056 Uiso 1 1 calc R U . . .
H16B H 0.6657 0.5280 0.3054 0.056 Uiso 1 1 calc R U . . .
C17 C 0.6245(4) 0.3761(3) 0.3430(3) 0.0470(8) Uani 1 1 d . . . . .
H17A H 0.6609 0.3409 0.2801 0.056 Uiso 1 1 calc R U . . .
H17B H 0.7215 0.3957 0.4044 0.056 Uiso 1 1 calc R U . . .
C18 C 0.4709(4) 0.2854(3) 0.4574(2) 0.0426(7) Uani 1 1 d . . . . .
H18 H 0.5772 0.3073 0.5070 0.051 Uiso 1 1 calc R U . . .
S1 S 0.37088(15) -0.05782(11) 0.32898(10) 0.0800(4) Uani 1 1 d . . . . .
S2 S 0.44456(15) 0.20645(8) -0.10881(7) 0.0654(3) Uani 1 1 d . . . . .
S3 S 0.06109(12) 0.60586(6) 0.39182(7) 0.0505(2) Uani 1 1 d . . . . .
C19 C 0.2736(4) 0.0143(2) 0.2646(2) 0.0376(6) Uani 1 1 d . . . . .
C20 C 0.4032(4) 0.2148(2) 0.0116(2) 0.0350(6) Uani 1 1 d . . . . .
C21 C 0.0721(3) 0.4823(2) 0.3441(2) 0.0312(6) Uani 1 1 d . . . . .
N7 N 0.2045(4) 0.0666(2) 0.2195(2) 0.0463(6) Uani 1 1 d . . . . .
N8 N 0.3751(3) 0.2200(2) 0.0976(2) 0.0427(6) Uani 1 1 d . . . . .
N9 N 0.0772(4) 0.3946(2) 0.3079(2) 0.0443(6) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -1 -1 0.1000
-2 1 1 0.1090
0 -2 1 0.0520
1 2 -2 0.0430
0 -1 1 0.0380
0 1 -1 0.0860
0 -1 2 0.0350
0 1 -2 0.0750
0 0 -1 0.0450
0 1 2 0.0250
1 1 2 0.0540
0 1 1 0.0250
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
N9 Dy1 N7 144.77(9) . . y
N9 Dy1 N8 139.57(9) . . y
N7 Dy1 N8 75.18(9) . . y
N9 Dy1 N3 101.33(9) . . y
N7 Dy1 N3 85.07(9) . . y
N8 Dy1 N3 84.21(9) . . y
N9 Dy1 N6 93.78(9) . . y
N7 Dy1 N6 83.02(9) . . y
N8 Dy1 N6 83.75(8) . . y
N3 Dy1 N6 164.87(8) . . y
N9 Dy1 N2 77.28(8) . . y
N7 Dy1 N2 75.27(9) . . y
N8 Dy1 N2 136.75(8) . . y
N3 Dy1 N2 62.42(8) . . y
N6 Dy1 N2 122.78(8) . . y
N9 Dy1 N1 77.02(8) . . y
N7 Dy1 N1 70.62(8) . . y
N8 Dy1 N1 133.28(8) . . y
N3 Dy1 N1 122.53(8) . . y
N6 Dy1 N1 61.60(7) . . y
N2 Dy1 N1 61.31(8) . . y
N9 Dy1 N4 78.92(8) . . y
N7 Dy1 N4 132.12(8) . . y
N8 Dy1 N4 68.69(8) . . y
N3 Dy1 N4 61.44(7) . . y
N6 Dy1 N4 121.72(7) . . y
N2 Dy1 N4 111.82(7) . . y
N1 Dy1 N4 155.90(7) . . y
N9 Dy1 N5 71.62(8) . . y
N7 Dy1 N5 133.64(9) . . y
N8 Dy1 N5 71.72(8) . . y
N3 Dy1 N5 122.05(8) . . y
N6 Dy1 N5 62.11(7) . . y
N2 Dy1 N5 148.85(7) . . y
N1 Dy1 N5 111.87(7) . . y
N4 Dy1 N5 60.77(7) . . y
C1 N1 C5 117.9(3) . . ?
C1 N1 Dy1 120.73(18) . . ?
C5 N1 Dy1 121.3(2) . . ?
C6 N2 C7 118.5(3) . . ?
C6 N2 Dy1 122.0(2) . . ?
C7 N2 Dy1 119.4(2) . . ?
C9 N3 C8 118.6(3) . . ?
C9 N3 Dy1 123.69(19) . . ?
C8 N3 Dy1 116.76(19) . . ?
C10 N4 C14 117.7(2) . . ?
C10 N4 Dy1 120.13(18) . . ?
C14 N4 Dy1 121.61(17) . . ?
C15 N5 C16 119.3(2) . . ?
C15 N5 Dy1 122.36(19) . . ?
C16 N5 Dy1 118.30(17) . . ?
C18 N6 C17 118.1(2) . . ?
C18 N6 Dy1 123.1(2) . . ?
C17 N6 Dy1 117.68(17) . . ?
N1 C1 C2 122.8(3) . . ?
N1 C1 C18 114.9(2) . . ?
C2 C1 C18 122.2(3) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 118.8(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.1(3) . . ?
N1 C5 C6 115.5(3) . . ?
C4 C5 C6 122.3(3) . . ?
N2 C6 C5 119.9(3) . . ?
N2 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
N2 C7 C8 107.1(3) . . ?
N2 C7 H7A 110.3 . . ?
C8 C7 H7A 110.3 . . ?
N2 C7 H7B 110.3 . . ?
C8 C7 H7B 110.3 . . ?
H7A C7 H7B 108.5 . . ?
N3 C8 C7 105.8(3) . . ?
N3 C8 H8A 110.6 . . ?
C7 C8 H8A 110.6 . . ?
N3 C8 H8B 110.6 . . ?
C7 C8 H8B 110.6 . . ?
H8A C8 H8B 108.7 . . ?
N3 C9 C10 119.3(3) . . ?
N3 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N4 C10 C11 122.9(3) . . ?
N4 C10 C9 115.1(2) . . ?
C11 C10 C9 122.1(3) . . ?
C12 C11 C10 119.0(3) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C13 C12 C11 118.8(3) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C14 119.0(3) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
N4 C14 C13 122.6(3) . . ?
N4 C14 C15 115.7(2) . . ?
C13 C14 C15 121.6(3) . . ?
N5 C15 C14 119.5(2) . . ?
N5 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
N5 C16 C17 107.6(2) . . ?
N5 C16 H16A 110.2 . . ?
C17 C16 H16A 110.2 . . ?
N5 C16 H16B 110.2 . . ?
C17 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
N6 C17 C16 104.9(2) . . ?
N6 C17 H17A 110.8 . . ?
C16 C17 H17A 110.8 . . ?
N6 C17 H17B 110.8 . . ?
C16 C17 H17B 110.8 . . ?
H17A C17 H17B 108.9 . . ?
N6 C18 C1 119.5(3) . . ?
N6 C18 H18 120.2 . . ?
C1 C18 H18 120.2 . . ?
N7 C19 S1 179.3(3) . . ?
N8 C20 S2 179.2(3) . . ?
N9 C21 S3 178.2(3) . . ?
C19 N7 Dy1 144.1(2) . . ?
C20 N8 Dy1 148.9(2) . . ?
C21 N9 Dy1 159.7(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 N9 2.373(2) . y
Dy1 N7 2.400(3) . y
Dy1 N8 2.411(3) . y
Dy1 N3 2.548(2) . y
Dy1 N6 2.553(2) . y
Dy1 N2 2.608(2) . y
Dy1 N1 2.609(2) . y
Dy1 N4 2.629(2) . y
Dy1 N5 2.636(2) . y
N1 C1 1.335(4) . ?
N1 C5 1.336(4) . ?
N2 C6 1.257(4) . ?
N2 C7 1.464(4) . ?
N3 C9 1.263(4) . ?
N3 C8 1.463(4) . ?
N4 C10 1.334(3) . ?
N4 C14 1.340(3) . ?
N5 C15 1.258(4) . ?
N5 C16 1.458(4) . ?
N6 C18 1.262(4) . ?
N6 C17 1.460(4) . ?
C1 C2 1.392(4) . ?
C1 C18 1.456(4) . ?
C2 C3 1.370(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.457(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.503(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.458(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(4) . ?
C11 C12 1.378(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.461(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.508(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18 0.9300 . ?
S1 C19 1.608(3) . ?
S2 C20 1.619(3) . ?
S3 C21 1.621(3) . ?
C19 N7 1.149(4) . ?
C20 N8 1.152(4) . ?
C21 N9 1.149(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4 S1 0.93 2.77 3.638(3) 156.3 2_556
C7 H7B S2 0.97 2.96 3.723(4) 136.1 2
C13 H13 S2 0.93 2.92 3.773(4) 153.9 2_665
C16 H16B S3 0.97 3.03 3.759(3) 132.9 1_655
C17 H17B S3 0.97 2.93 3.865(3) 161.3 2_666
C18 H18 S3 0.93 2.84 3.739(3) 163.6 2_666
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
C5 N1 C1 C2 -2.4(4) . . . . ?
Dy1 N1 C1 C2 -178.5(2) . . . . ?
C5 N1 C1 C18 -179.7(3) . . . . ?
Dy1 N1 C1 C18 4.2(3) . . . . ?
N1 C1 C2 C3 -0.3(5) . . . . ?
C18 C1 C2 C3 176.8(3) . . . . ?
C1 C2 C3 C4 2.0(5) . . . . ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C1 N1 C5 C4 3.3(4) . . . . ?
Dy1 N1 C5 C4 179.4(2) . . . . ?
C1 N1 C5 C6 -173.3(2) . . . . ?
Dy1 N1 C5 C6 2.9(3) . . . . ?
C3 C4 C5 N1 -1.6(5) . . . . ?
C3 C4 C5 C6 174.7(3) . . . . ?
C7 N2 C6 C5 173.3(3) . . . . ?
Dy1 N2 C6 C5 -2.2(4) . . . . ?
N1 C5 C6 N2 -0.4(4) . . . . ?
C4 C5 C6 N2 -177.0(3) . . . . ?
C6 N2 C7 C8 -141.2(3) . . . . ?
Dy1 N2 C7 C8 34.4(3) . . . . ?
C9 N3 C8 C7 -113.2(3) . . . . ?
Dy1 N3 C8 C7 55.9(3) . . . . ?
N2 C7 C8 N3 -55.4(3) . . . . ?
C8 N3 C9 C10 170.4(3) . . . . ?
Dy1 N3 C9 C10 2.2(4) . . . . ?
C14 N4 C10 C11 -1.8(4) . . . . ?
Dy1 N4 C10 C11 -173.5(2) . . . . ?
C14 N4 C10 C9 179.1(3) . . . . ?
Dy1 N4 C10 C9 7.4(3) . . . . ?
N3 C9 C10 N4 -6.3(4) . . . . ?
N3 C9 C10 C11 174.6(3) . . . . ?
N4 C10 C11 C12 -0.3(5) . . . . ?
C9 C10 C11 C12 178.7(3) . . . . ?
C10 C11 C12 C13 1.6(5) . . . . ?
C11 C12 C13 C14 -0.7(5) . . . . ?
C10 N4 C14 C13 2.8(4) . . . . ?
Dy1 N4 C14 C13 174.3(2) . . . . ?
C10 N4 C14 C15 -172.4(3) . . . . ?
Dy1 N4 C14 C15 -0.9(3) . . . . ?
C12 C13 C14 N4 -1.5(5) . . . . ?
C12 C13 C14 C15 173.4(3) . . . . ?
C16 N5 C15 C14 173.2(3) . . . . ?
Dy1 N5 C15 C14 -3.7(4) . . . . ?
N4 C14 C15 N5 3.0(4) . . . . ?
C13 C14 C15 N5 -172.3(3) . . . . ?
C15 N5 C16 C17 -140.3(3) . . . . ?
Dy1 N5 C16 C17 36.8(3) . . . . ?
C18 N6 C17 C16 -112.6(3) . . . . ?
Dy1 N6 C17 C16 55.7(3) . . . . ?
N5 C16 C17 N6 -56.7(3) . . . . ?
C17 N6 C18 C1 168.8(3) . . . . ?
Dy1 N6 C18 C1 1.2(4) . . . . ?
N1 C1 C18 N6 -3.6(4) . . . . ?
C2 C1 C18 N6 179.1(3) . . . . ?
