# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DyChain
_database_code_depnum_ccdc_archive 'CCDC 2151632'
loop_
_audit_author_name
_audit_author_address
'Lei Chen'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H51 Dy2 Fe N16 O4'
_chemical_formula_weight         1188.80

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4443(3)
_cell_length_b                   11.0826(3)
_cell_length_c                   13.4916(4)
_cell_angle_alpha                97.268(2)
_cell_angle_beta                 111.991(2)
_cell_angle_gamma                99.703(2)
_cell_volume                     1396.26(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5637
_cell_measurement_theta_min      2.164
_cell_measurement_theta_max      22.102

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.350
_exptl_absorpt_coefficient_mu    2.952
_shelx_estimated_absorpt_T_min   0.385
_shelx_estimated_absorpt_T_max   0.425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3848
_exptl_absorpt_correction_T_max  0.4248
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26912
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.778
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5459
_reflns_number_gt                4454
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5459
_refine_ls_number_parameters     294
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0615
_refine_ls_wR_factor_gt          0.0591
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

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

_refine_diff_density_max         0.498
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.108



