#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:43:06 +0300 (Thu, 05 May 2022) $
#$Revision: 275011 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/14/7061434.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_7061434
loop_
_publ_author_name
'Tan, Pengfei'
'Yang, Yimou'
'Lv, Wei'
'Jing, Rong'
'Cui, Huihui'
'Zheng, Shao-Jun'
'Chen, Lei'
'Yuan, Aihua'
'Chen, Xue-Tai'
'Zhao, Yuyuan'
_publ_section_title
;
 A cyanometallate- and carbonate-bridged dysprosium chain complex with a
 pentadentate macrocyclic ligand: synthesis, structure, and magnetism
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7892
_journal_page_last               7898
_journal_paper_doi               10.1039/D2NJ00784C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C39 H51 Dy2 Fe N16 O4'
_chemical_formula_weight         1188.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2022-03-28 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                97.268(2)
_cell_angle_beta                 111.991(2)
_cell_angle_gamma                99.703(2)
_cell_formula_units_Z            1
_cell_length_a                   10.4443(3)
_cell_length_b                   11.0826(3)
_cell_length_c                   13.4916(4)
_cell_measurement_reflns_used    5637
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.102
_cell_measurement_theta_min      2.164
_cell_volume                     1396.26(7)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0573
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26912
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.778
_exptl_absorpt_coefficient_mu    2.952
_exptl_absorpt_correction_T_max  0.4248
_exptl_absorpt_correction_T_min  0.3848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.350
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5459
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0334
_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)+(0.0245P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0615
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4454
_reflns_number_total             5459
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj00784c2.cif
_cod_data_source_block           DyChain
_cod_depositor_comments          'Adding full bibliography for 7061434.cif.'
_cod_database_code               7061434
_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.
;
_shelx_estimated_absorpt_t_min   0.385
_shelx_estimated_absorpt_t_max   0.425
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 0.52546(2) 0.13744(2) 0.21791(2) 0.02649(7) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.500000 0.500000 0.0404(2) Uani 1 2 d S . P . .
N1 N 0.6533(3) 0.0591(3) 0.3780(2) 0.0254(8) Uani 1 1 d . . . . .
N2 N 0.3819(4) -0.0311(3) 0.2562(3) 0.0320(8) Uani 1 1 d . . . . .
N3 N 0.7677(4) 0.2588(3) 0.3249(3) 0.0369(9) Uani 1 1 d . . . . .
N4 N 0.5555(4) 0.3515(3) 0.1814(3) 0.0424(10) Uani 1 1 d . . . . .
H4 H 0.554672 0.406432 0.244014 0.051 Uiso 1 1 calc R U . . .
N5 N 0.2716(4) 0.1363(3) 0.1286(3) 0.0416(9) Uani 1 1 d . . . . .
H5 H 0.243820 0.171524 0.185700 0.050 Uiso 1 1 calc R U . . .
N6 N 0.4861(4) 0.2551(3) 0.3611(3) 0.0379(9) Uani 1 1 d . . . . .
N7 N 0.8091(5) 0.5180(4) 0.6592(4) 0.0704(14) Uani 1 1 d . . . . .
N8 N 0.3942(5) 0.3846(4) 0.6597(4) 0.0753(15) Uani 1 1 d . . . . .
O1 O 0.478(2) 0.1004(16) 0.039(2) 0.046(2) Uani 0.5 1 d D U P A -1
O2 O 0.405(3) 0.037(3) -0.1462(13) 0.049(3) Uani 0.5 1 d D U P A -1
O3 O 0.513(2) -0.0795(16) -0.030(2) 0.046(2) Uani 0.5 1 d D . P A -1
O4 O 0.631(3) -0.028(3) 0.1755(14) 0.049(3) Uani 0.5 1 d . . P A -1
H4A H 0.593743 -0.052678 0.106512 0.059 Uiso 0.5 1 d R U P A -1
C1 C 0.3522(5) -0.1967(4) 0.3571(4) 0.0467(12) Uani 1 1 d . . . . .
H1A H 0.252248 -0.203326 0.319042 0.070 Uiso 1 1 calc R U . . .
H1B H 0.376646 -0.183022 0.434337 0.070 Uiso 1 1 calc R U . . .
H1C H 0.375183 -0.272675 0.334043 0.070 Uiso 1 1 calc R U . . .
C2 C 0.4341(4) -0.0890(4) 0.3319(3) 0.0310(10) Uani 1 1 d . . . . .
C3 C 0.5902(4) -0.0429(4) 0.4003(3) 0.0291(10) Uani 1 1 d . . . . .
C4 C 0.6650(5) -0.0980(4) 0.4833(4) 0.0407(11) Uani 1 1 d . . . . .
H4B H 0.619735 -0.168894 0.498035 0.049 Uiso 1 1 calc R U . . .
C5 C 0.8074(5) -0.0460(4) 0.5437(4) 0.0479(13) Uani 1 1 d . . . . .
H5A H 0.860159 -0.082953 0.598407 0.058 Uiso 1 1 calc R U . . .
C6 C 0.8711(5) 0.0607(4) 0.5226(4) 0.0437(12) Uani 1 1 d . . . . .
H6 H 0.966729 0.097835 0.564056 0.052 Uiso 1 1 calc R U . . .
C7 C 0.7922(4) 0.1121(4) 0.4396(3) 0.0333(10) Uani 1 1 d . . . . .
C8 C 0.8487(5) 0.2306(4) 0.4124(4) 0.0404(11) Uani 1 1 d . . . . .
C9 C 0.9907(5) 0.3121(5) 0.4928(4) 0.0691(17) Uani 1 1 d . . . . .
H9A H 1.021945 0.376380 0.459869 0.104 Uiso 1 1 calc R U . . .
H9B H 1.059109 0.261817 0.512647 0.104 Uiso 1 1 calc R U . . .
H9C H 0.981199 0.349890 0.557003 0.104 Uiso 1 1 calc R U . . .
C10 C 0.8062(5) 0.3806(4) 0.2972(4) 0.0551(14) Uani 1 1 d . . . . .
H10A H 0.900147 0.392214 0.296789 0.066 Uiso 1 1 calc R U . . .
H10B H 0.808100 0.447715 0.351720 0.066 Uiso 1 1 calc R U . . .
C11 C 0.6999(5) 0.3850(4) 0.1868(4) 0.0515(13) Uani 1 1 d . . . . .
H11A H 0.718405 0.468485 0.172836 0.062 Uiso 1 1 calc R U . . .
H11B H 0.709168 0.327139 0.130972 0.062 Uiso 1 1 calc R U . . .
C12 C 0.4489(6) 0.3772(4) 0.0830(4) 0.0607(15) Uani 1 1 d . . . . .
H12A H 0.454068 0.331087 0.019035 0.073 Uiso 1 1 calc R U . . .
H12B H 0.473684 0.465578 0.083024 0.073 Uiso 1 1 calc R U . . .
C13 C 0.2991(6) 0.3440(5) 0.0726(4) 0.0628(15) Uani 1 1 d . . . . .
H13A H 0.243378 0.386265 0.019161 0.075 Uiso 1 1 calc R U . . .
H13B H 0.297924 0.377537 0.142193 0.075 Uiso 1 1 calc R U . . .
C14 C 0.2245(5) 0.2046(4) 0.0396(4) 0.0597(15) Uani 1 1 d . . . . .
H14A H 0.122904 0.196556 0.014969 0.072 Uiso 1 1 calc R U . . .
H14B H 0.241862 0.166141 -0.021400 0.072 Uiso 1 1 calc R U . . .
C15 C 0.1992(5) 0.0014(4) 0.0928(4) 0.0577(14) Uani 1 1 d . . . . .
H15A H 0.231721 -0.038668 0.041479 0.069 Uiso 1 1 calc R U . . .
H15B H 0.097627 -0.007539 0.055604 0.069 Uiso 1 1 calc R U . . .
C16 C 0.2287(5) -0.0626(4) 0.1883(4) 0.0477(12) Uani 1 1 d . . . . .
H16A H 0.178422 -0.035838 0.231528 0.057 Uiso 1 1 calc R U . . .
H16B H 0.195017 -0.152449 0.162055 0.057 Uiso 1 1 calc R U . . .
C17 C 0.4906(5) 0.3444(4) 0.4168(3) 0.0374(11) Uani 1 1 d . . . . .
C18 C 0.6933(6) 0.5104(4) 0.5987(4) 0.0502(13) Uani 1 1 d . . . . .
C19 C 0.4322(5) 0.4242(4) 0.5982(4) 0.0475(13) Uani 1 1 d . . . . .
C20 C 0.4645(10) 0.0207(8) -0.0464(7) 0.042(2) Uani 0.5 1 d D U P A -1
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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_
_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
O1 Dy1 N6 145.6(5) . . ?
O1 Dy1 O4 70.4(6) . . ?
N6 Dy1 O4 144.0(4) . . ?
O1 Dy1 N2 109.4(5) . . ?
N6 Dy1 N2 80.94(11) . . ?
O4 Dy1 N2 82.0(7) . . ?
O1 Dy1 N1 137.9(5) . . ?
N6 Dy1 N1 76.49(11) . . ?
O4 Dy1 N1 67.6(4) . . ?
N2 Dy1 N1 65.35(11) . . ?
O1 Dy1 N3 111.0(5) . . ?
N6 Dy1 N3 81.47(12) . . ?
O4 Dy1 N3 86.0(5) . . ?
N2 Dy1 N3 130.70(12) . . ?
N1 Dy1 N3 65.86(11) . . ?
O1 Dy1 N5 75.8(5) . . ?
N6 Dy1 N5 77.67(12) . . ?
O4 Dy1 N5 124.7(5) . . ?
N2 Dy1 N5 69.54(11) . . ?
N1 Dy1 N5 130.62(11) . . ?
N3 Dy1 N5 147.83(12) . . ?
O1 Dy1 N4 77.8(5) . . ?
N6 Dy1 N4 77.26(12) . . ?
O4 Dy1 N4 128.9(7) . . ?
N2 Dy1 N4 147.51(12) . . ?
N1 Dy1 N4 130.43(11) . . ?
N3 Dy1 N4 69.21(12) . . ?
N5 Dy1 N4 82.39(12) . . ?
C17 Fe1 C17 180.0 2_666 . ?
C17 Fe1 C18 88.45(19) 2_666 . ?
C17 Fe1 C18 91.55(18) . . ?
C17 Fe1 C18 91.55(18) 2_666 2_666 ?
C17 Fe1 C18 88.45(19) . 2_666 ?
C18 Fe1 C18 180.0 . 2_666 ?
C17 Fe1 C19 94.19(18) 2_666 2_666 ?
C17 Fe1 C19 85.81(18) . 2_666 ?
C18 Fe1 C19 90.2(2) . 2_666 ?
C18 Fe1 C19 89.8(2) 2_666 2_666 ?
C17 Fe1 C19 85.81(18) 2_666 . ?
C17 Fe1 C19 94.19(18) . . ?
C18 Fe1 C19 89.8(2) . . ?
C18 Fe1 C19 90.2(2) 2_666 . ?
C19 Fe1 C19 180.0(5) 2_666 . ?
C3 N1 C7 119.6(3) . . ?
C3 N1 Dy1 120.2(2) . . ?
C7 N1 Dy1 120.0(3) . . ?
C2 N2 C16 120.8(4) . . ?
C2 N2 Dy1 122.7(3) . . ?
C16 N2 Dy1 116.4(3) . . ?
C8 N3 C10 120.8(4) . . ?
C8 N3 Dy1 121.9(3) . . ?
C10 N3 Dy1 116.1(3) . . ?
C11 N4 C12 112.7(4) . . ?
C11 N4 Dy1 105.4(3) . . ?
C12 N4 Dy1 119.1(3) . . ?
C11 N4 H4 106.3 . . ?
C12 N4 H4 106.3 . . ?
Dy1 N4 H4 106.3 . . ?
C14 N5 C15 112.0(4) . . ?
C14 N5 Dy1 119.3(3) . . ?
C15 N5 Dy1 104.0(3) . . ?
C14 N5 H5 106.9 . . ?
C15 N5 H5 106.9 . . ?
Dy1 N5 H5 106.9 . . ?
C17 N6 Dy1 155.3(3) . . ?
C20 O1 Dy1 147.1(14) . . ?
Dy1 O4 H4A 107.4 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 C3 115.9(4) . . ?
N2 C2 C1 125.3(4) . . ?
C3 C2 C1 118.9(4) . . ?
N1 C3 C4 121.4(4) . . ?
N1 C3 C2 115.1(3) . . ?
C4 C3 C2 123.4(4) . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4B 120.6 . . ?
C3 C4 H4B 120.6 . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C5 C6 C7 119.3(4) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
N1 C7 C6 121.2(4) . . ?
N1 C7 C8 114.9(4) . . ?
C6 C7 C8 123.9(4) . . ?
N3 C8 C7 116.6(4) . . ?
N3 C8 C9 125.0(4) . . ?
C7 C8 C9 118.3(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C11 109.8(4) . . ?
N3 C10 H10A 109.7 . . ?
C11 C10 H10A 109.7 . . ?
N3 C10 H10B 109.7 . . ?
C11 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N4 C11 C10 110.5(4) . . ?
N4 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
N4 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
N4 C12 C13 115.1(4) . . ?
N4 C12 H12A 108.5 . . ?
C13 C12 H12A 108.5 . . ?
N4 C12 H12B 108.5 . . ?
C13 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C12 C13 C14 117.1(4) . . ?
C12 C13 H13A 108.0 . . ?
C14 C13 H13A 108.0 . . ?
C12 C13 H13B 108.0 . . ?
C14 C13 H13B 108.0 . . ?
H13A C13 H13B 107.3 . . ?
N5 C14 C13 113.6(4) . . ?
N5 C14 H14A 108.8 . . ?
C13 C14 H14A 108.8 . . ?
N5 C14 H14B 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N5 C15 C16 111.4(4) . . ?
N5 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
N5 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
N2 C16 C15 109.8(4) . . ?
N2 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
N2 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N6 C17 Fe1 175.1(4) . . ?
N7 C18 Fe1 178.9(5) . . ?
N8 C19 Fe1 176.8(4) . . ?
O3 C20 O1 118.0(19) . . ?
O3 C20 O2 119(2) . . ?
O1 C20 O2 122.9(18) . . ?
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 O1 2.24(2) . ?
Dy1 N6 2.395(4) . ?
Dy1 O4 2.40(4) . ?
Dy1 N2 2.427(3) . ?
Dy1 N1 2.431(3) . ?
Dy1 N3 2.433(3) . ?
Dy1 N5 2.465(3) . ?
Dy1 N4 2.476(3) . ?
Fe1 C17 1.901(5) 2_666 ?
Fe1 C17 1.901(5) . ?
Fe1 C18 1.931(6) . ?
Fe1 C18 1.931(6) 2_666 ?
Fe1 C19 1.935(6) 2_666 ?
Fe1 C19 1.935(6) . ?
N1 C3 1.337(5) . ?
N1 C7 1.351(5) . ?
N2 C2 1.272(5) . ?
N2 C16 1.468(5) . ?
N3 C8 1.281(5) . ?
N3 C10 1.477(5) . ?
N4 C11 1.463(6) . ?
N4 C12 1.476(6) . ?
N4 H4 0.9800 . ?
N5 C14 1.473(5) . ?
N5 C15 1.484(5) . ?
N5 H5 0.9800 . ?
N6 C17 1.148(5) . ?
N7 C18 1.160(6) . ?
N8 C19 1.149(6) . ?
O1 C20 1.305(18) . ?
O2 C20 1.307(16) . ?
O3 C20 1.303(18) . ?
O4 H4A 0.8501 . ?
C1 C2 1.500(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.498(5) . ?
C3 C4 1.384(5) . ?
C4 C5 1.376(6) . ?
C4 H4B 0.9300 . ?
C5 C6 1.373(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.373(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.494(6) . ?
C8 C9 1.513(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.500(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.494(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.534(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.505(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
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
_geom_hbond_publ_flag
N4 H4 N8 0.98 2.37 3.236(6) 146.4 2_666 yes
C12 H12A O1^a 0.97 2.65 3.138(18) 111.6 . yes
C14 H14B O1^a 0.97 2.56 3.07(2) 112.8 . yes
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
C16 N2 C2 C3 -176.1(3) . . . . ?
Dy1 N2 C2 C3 2.7(5) . . . . ?
C16 N2 C2 C1 3.5(6) . . . . ?
Dy1 N2 C2 C1 -177.7(3) . . . . ?
C7 N1 C3 C4 -1.9(5) . . . . ?
Dy1 N1 C3 C4 172.5(3) . . . . ?
C7 N1 C3 C2 176.1(3) . . . . ?
Dy1 N1 C3 C2 -9.5(4) . . . . ?
N2 C2 C3 N1 4.5(5) . . . . ?
C1 C2 C3 N1 -175.2(3) . . . . ?
N2 C2 C3 C4 -177.5(4) . . . . ?
C1 C2 C3 C4 2.8(6) . . . . ?
N1 C3 C4 C5 -0.1(6) . . . . ?
C2 C3 C4 C5 -177.9(4) . . . . ?
C3 C4 C5 C6 1.9(7) . . . . ?
C4 C5 C6 C7 -1.6(7) . . . . ?
C3 N1 C7 C6 2.2(6) . . . . ?
Dy1 N1 C7 C6 -172.2(3) . . . . ?
C3 N1 C7 C8 -175.8(3) . . . . ?
Dy1 N1 C7 C8 9.7(4) . . . . ?
C5 C6 C7 N1 -0.4(6) . . . . ?
C5 C6 C7 C8 177.4(4) . . . . ?
C10 N3 C8 C7 172.9(4) . . . . ?
Dy1 N3 C8 C7 5.9(5) . . . . ?
C10 N3 C8 C9 -2.5(7) . . . . ?
Dy1 N3 C8 C9 -169.6(4) . . . . ?
N1 C7 C8 N3 -10.1(5) . . . . ?
C6 C7 C8 N3 171.9(4) . . . . ?
N1 C7 C8 C9 165.7(4) . . . . ?
C6 C7 C8 C9 -12.3(6) . . . . ?
C8 N3 C10 C11 175.3(4) . . . . ?
Dy1 N3 C10 C11 -16.9(5) . . . . ?
C12 N4 C11 C10 169.1(4) . . . . ?
Dy1 N4 C11 C10 -59.4(4) . . . . ?
N3 C10 C11 N4 52.0(5) . . . . ?
C11 N4 C12 C13 179.6(4) . . . . ?
Dy1 N4 C12 C13 55.4(5) . . . . ?
N4 C12 C13 C14 -74.5(6) . . . . ?
C15 N5 C14 C13 -178.8(4) . . . . ?
Dy1 N5 C14 C13 -57.1(5) . . . . ?
C12 C13 C14 N5 75.2(6) . . . . ?
C14 N5 C15 C16 -170.1(4) . . . . ?
Dy1 N5 C15 C16 59.7(4) . . . . ?
C2 N2 C16 C15 -169.3(4) . . . . ?
Dy1 N2 C16 C15 11.8(5) . . . . ?
N5 C15 C16 N2 -49.1(5) . . . . ?
Dy1 O1 C20 O3 -14(3) . . . . ?
Dy1 O1 C20 O2 166(3) . . . . ?
