# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_SCD18_174_ESYG40_P21c
_database_code_depnum_ccdc_archive 'CCDC 2286270'
loop_
_audit_author_name
_audit_author_address
'Andres Vega'
;Universidad Andres Vega
Chile
;
_audit_update_record             
;
2023-08-02 deposited with the CCDC.	2023-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H22 Dy N8 O6, N O3, H2 O'
_chemical_formula_sum            'C20 H24 Dy N9 O10'
_chemical_formula_weight         712.98

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.4207(18)
_cell_length_b                   18.561(3)
_cell_length_c                   11.3906(15)
_cell_angle_alpha                90
_cell_angle_beta                 112.650(2)
_cell_angle_gamma                90
_cell_volume                     2618.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9883
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.41

_exptl_crystal_description       stick
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_F_000             1412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    2.925
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.804
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6301
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS, Bruker'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20158
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.644
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5129
_reflns_number_gt                4447
_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.
 
 _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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0191P)²+2.0405P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00035(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5129
_refine_ls_number_parameters     370
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_ref         0.0481
_refine_ls_wR_factor_gt          0.0449
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_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 0.25140(2) 0.38141(2) 0.61931(2) 0.02598(5) Uani 1 1 d . . . . .
N4 N 0.4091(2) 0.38422(12) 0.8388(2) 0.0353(5) Uani 1 1 d . . . . .
N1 N 0.09241(18) 0.37614(12) 0.4048(2) 0.0312(5) Uani 1 1 d . . . . .
N6 N 0.28915(19) 0.41569(13) 0.4255(2) 0.0344(5) Uani 1 1 d . . . . .
N2 N 0.06858(19) 0.34095(13) 0.6186(2) 0.0365(6) Uani 1 1 d . . . . .
N5 N 0.43672(19) 0.33549(12) 0.6323(2) 0.0358(5) Uani 1 1 d . . . . .
C5 C -0.0028(2) 0.34834(15) 0.3950(3) 0.0354(6) Uani 1 1 d . . . . .
N3 N 0.2136(2) 0.43265(13) 0.8069(2) 0.0390(6) Uani 1 1 d . . . . .
C20 C 0.2135(2) 0.41987(15) 0.3160(3) 0.0366(7) Uani 1 1 d . . . . .
H20 H 0.2264 0.4394 0.2479 0.044 Uiso 1 1 calc R U . . .
C1 C 0.1059(2) 0.39362(14) 0.2984(3) 0.0337(6) Uani 1 1 d . . . . .
C16 C 0.5158(2) 0.33099(16) 0.7383(3) 0.0418(7) Uani 1 1 d . . . . .
H16 H 0.5801 0.3102 0.7428 0.050 Uiso 1 1 calc R U . . .
C11 C 0.3955(3) 0.41169(16) 0.9399(3) 0.0407(7) Uani 1 1 d . . . . .
C15 C 0.5061(2) 0.35837(16) 0.8536(3) 0.0412(7) Uani 1 1 d . . . . .
C6 C -0.0110(2) 0.32996(16) 0.5153(3) 0.0405(7) Uani 1 1 d . . . . .
H6 H -0.0745 0.3103 0.5161 0.049 Uiso 1 1 calc R U . . .
C10 C 0.2881(3) 0.43871(16) 0.9165(3) 0.0450(8) Uani 1 1 d . . . . .
H10 H 0.2738 0.4605 0.9819 0.054 Uiso 1 1 calc R U . . .
C2 C 0.0244(3) 0.38415(16) 0.1786(3) 0.0439(8) Uani 1 1 d . . . . .
H2 H 0.0351 0.3977 0.1058 0.053 Uiso 1 1 calc R U . . .
C3 C -0.0719(3) 0.35449(18) 0.1698(3) 0.0501(8) Uani 1 1 d . . . . .
H3 H -0.1269 0.3469 0.0906 0.060 Uiso 1 1 calc R U . . .
C19 C 0.3977(2) 0.43721(17) 0.4371(3) 0.0440(7) Uani 1 1 d . . . . .
H19A H 0.4314 0.4656 0.5138 0.053 Uiso 1 1 calc R U . . .
H19B H 0.3922 0.4672 0.3651 0.053 Uiso 1 1 calc R U . . .
C4 C -0.0862(2) 0.33623(17) 0.2786(3) 0.0464(8) Uani 1 1 d . . . . .
H4 H -0.1508 0.3160 0.2745 0.056 Uiso 1 1 calc R U . . .
C18 C 0.4681(3) 0.37245(18) 0.4419(3) 0.0496(8) Uani 1 1 d . . . . .
H18A H 0.5432 0.3871 0.4784 0.059 Uiso 1 1 calc R U . . .
H18B H 0.4525 0.3561 0.3558 0.059 Uiso 1 1 calc R U . . .
C13 C 0.5778(3) 0.3857(2) 1.0739(3) 0.0659(11) Uani 1 1 d . . . . .
H13 H 0.6345 0.3858 1.1532 0.079 Uiso 1 1 calc R U . . .
C17 C 0.4521(3) 0.30997(17) 0.5189(3) 0.0462(8) Uani 1 1 d . . . . .
H17A H 0.3895 0.2822 0.4665 0.055 Uiso 1 1 calc R U . . .
H17B H 0.5146 0.2786 0.5442 0.055 Uiso 1 1 calc R U . . .
C7 C 0.0549(3) 0.32502(18) 0.7374(3) 0.0496(8) Uani 1 1 d . . . . .
H7A H 0.1192 0.3014 0.7962 0.060 Uiso 1 1 calc R U . . .
H7B H -0.0056 0.2924 0.7203 0.060 Uiso 1 1 calc R U . . .
C14 C 0.5924(3) 0.35805(19) 0.9708(3) 0.0546(9) Uani 1 1 d . . . . .
H14 H 0.6589 0.3393 0.9787 0.066 Uiso 1 1 calc R U . . .
C9 C 0.1045(3) 0.45679(18) 0.7899(3) 0.0528(9) Uani 1 1 d . . . . .
H9A H 0.0710 0.4802 0.7078 0.063 Uiso 1 1 calc R U . . .
H9B H 0.1095 0.4918 0.8552 0.063 Uiso 1 1 calc R U . . .
C12 C 0.4791(3) 0.41347(19) 1.0600(3) 0.0577(10) Uani 1 1 d . . . . .
H12 H 0.4681 0.4331 1.1292 0.069 Uiso 1 1 calc R U . . .
O5 O 0.27843(17) 0.26123(11) 0.72308(18) 0.0408(5) Uani 1 1 d . . . . .
O4 O 0.22526(17) 0.26207(11) 0.51956(18) 0.0389(5) Uani 1 1 d . . . . .
O2 O 0.34195(17) 0.50011(10) 0.66321(19) 0.0411(5) Uani 1 1 d . . . . .
N8 N 0.2566(2) 0.22597(13) 0.6213(2) 0.0382(6) Uani 1 1 d . . . . .
N7 N 0.2581(2) 0.53762(13) 0.6062(2) 0.0391(6) Uani 1 1 d . . . . .
O1 O 0.17026(17) 0.50354(11) 0.55535(19) 0.0434(5) Uani 1 1 d . . . . .
O3 O 0.2631(2) 0.60316(12) 0.6027(2) 0.0617(7) Uani 1 1 d . . . . .
O6 O 0.2654(2) 0.16082(12) 0.6209(2) 0.0738(8) Uani 1 1 d . . . . .
C8 C 0.0348(3) 0.3939(2) 0.7976(4) 0.0602(10) Uani 1 1 d . . . . .
H8A H -0.0406 0.4072 0.7555 0.072 Uiso 1 1 calc R U . . .
H8B H 0.0485 0.3845 0.8863 0.072 Uiso 1 1 calc R U . . .
O7 O 0.8011(3) 0.34138(17) 0.8535(3) 0.0808(8) Uani 1 1 d . . . . .
N9 N 0.7775(3) 0.4047(2) 0.8303(4) 0.0706(10) Uani 1 1 d . . . . .
O8 O 0.8135(4) 0.4517(2) 0.9070(3) 0.1336(17) Uani 1 1 d . . . . .
O9 O 0.7231(4) 0.4191(2) 0.7219(5) 0.189(3) Uani 1 1 d . . . . .
O10 O 0.7478(3) 0.28293(19) 0.5925(4) 0.0908(10) Uani 1 1 d D . . . .
H10W H 0.731(7) 0.3146(18) 0.534(3) 0.24(4) Uiso 1 1 d D . . . .
H11W H 0.739(4) 0.303(3) 0.655(3) 0.16(3) Uiso 1 1 d D . . . .


_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 O4 2.4522(19) . y
Dy1 O2 2.472(2) . y
Dy1 O5 2.485(2) . y
Dy1 O1 2.499(2) . y
Dy1 N6 2.529(2) . y
Dy1 N1 2.553(2) . y
Dy1 N3 2.562(2) . y
Dy1 N2 2.563(2) . y
Dy1 N5 2.579(2) . y
Dy1 N4 2.580(2) . y
N4 C11 1.334(4) . ?
N4 C15 1.336(4) . ?
N1 C1 1.332(4) . ?
N1 C5 1.342(4) . ?
N6 C20 1.272(4) . ?
N6 C19 1.467(4) . ?
N2 C6 1.265(4) . ?
N2 C7 1.464(4) . ?
N5 C16 1.267(4) . ?
N5 C17 1.463(4) . ?
C5 C4 1.385(4) . ?
C5 C6 1.458(4) . ?
N3 C10 1.268(4) . ?
N3 C9 1.470(4) . ?
C20 C1 1.463(4) . ?
C20 H20 0.9300 . ?
C1 C2 1.393(4) . ?
C16 C15 1.459(4) . ?
C16 H16 0.9300 . ?
C11 C12 1.396(4) . ?
C11 C10 1.451(5) . ?
C15 C14 1.390(4) . ?
C6 H6 0.9300 . ?
C10 H10 0.9300 . ?
C2 C3 1.373(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.367(5) . ?
C3 H3 0.9300 . ?
C19 C18 1.516(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C4 H4 0.9300 . ?
C18 C17 1.518(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C13 C14 1.363(5) . ?
C13 C12 1.373(6) . ?
C13 H13 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C7 C8 1.522(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C14 H14 0.9300 . ?
C9 C8 1.520(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C12 H12 0.9300 . ?
O5 N8 1.263(3) . ?
O4 N8 1.263(3) . ?
O2 N7 1.269(3) . ?
N8 O6 1.215(3) . ?
N7 O3 1.220(3) . ?
N7 O1 1.265(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
O7 N9 1.219(4) . ?
N9 O8 1.196(5) . ?
N9 O9 1.198(5) . ?
O10 H10W 0.8500(11) . ?
O10 H11W 0.8501(10) . ?

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
O4 Dy1 O2 150.46(7) . . ?
O4 Dy1 O5 51.55(7) . . ?
O2 Dy1 O5 137.17(7) . . ?
O4 Dy1 O1 135.71(7) . . ?
O2 Dy1 O1 51.37(7) . . ?
O5 Dy1 O1 157.00(7) . . ?
O4 Dy1 N6 82.17(7) . . ?
O2 Dy1 N6 72.80(7) . . ?
O5 Dy1 N6 126.82(7) . . ?
O1 Dy1 N6 74.25(7) . . ?
O4 Dy1 N1 66.68(7) . . ?
O2 Dy1 N1 113.09(7) . . ?
O5 Dy1 N1 109.64(7) . . ?
O1 Dy1 N1 69.26(7) . . ?
N6 Dy1 N1 63.17(7) . . ?
O4 Dy1 N3 133.07(7) . . ?
O2 Dy1 N3 74.96(7) . . ?
O5 Dy1 N3 88.63(7) . . ?
O1 Dy1 N3 72.68(7) . . ?
N6 Dy1 N3 143.64(8) . . ?
N1 Dy1 N3 116.84(8) . . ?
O4 Dy1 N2 76.59(7) . . ?
O2 Dy1 N2 131.08(7) . . ?
O5 Dy1 N2 72.70(7) . . ?
O1 Dy1 N2 87.46(7) . . ?
N6 Dy1 N2 125.76(7) . . ?
N1 Dy1 N2 62.60(7) . . ?
N3 Dy1 N2 67.31(8) . . ?
O4 Dy1 N5 71.98(7) . . ?
O2 Dy1 N5 83.96(7) . . ?
O5 Dy1 N5 73.45(7) . . ?
O1 Dy1 N5 128.23(7) . . ?
N6 Dy1 N5 67.68(8) . . ?
N1 Dy1 N5 118.31(7) . . ?
N3 Dy1 N5 124.85(8) . . ?
N2 Dy1 N5 143.54(8) . . ?
O4 Dy1 N4 112.64(7) . . ?
O2 Dy1 N4 68.29(7) . . ?
O5 Dy1 N4 69.04(7) . . ?
O1 Dy1 N4 111.52(7) . . ?
N6 Dy1 N4 118.39(8) . . ?
N1 Dy1 N4 178.33(7) . . ?
N3 Dy1 N4 62.38(8) . . ?
N2 Dy1 N4 115.84(8) . . ?
N5 Dy1 N4 62.49(8) . . ?
C11 N4 C15 118.6(3) . . ?
C11 N4 Dy1 120.7(2) . . ?
C15 N4 Dy1 120.72(19) . . ?
C1 N1 C5 118.5(2) . . ?
C1 N1 Dy1 120.33(18) . . ?
C5 N1 Dy1 120.80(18) . . ?
C20 N6 C19 117.5(3) . . ?
C20 N6 Dy1 121.3(2) . . ?
C19 N6 Dy1 121.06(18) . . ?
C6 N2 C7 117.8(3) . . ?
C6 N2 Dy1 120.97(19) . . ?
C7 N2 Dy1 121.14(19) . . ?
C16 N5 C17 118.0(3) . . ?
C16 N5 Dy1 120.8(2) . . ?
C17 N5 Dy1 121.13(18) . . ?
N1 C5 C4 122.3(3) . . ?
N1 C5 C6 115.3(2) . . ?
C4 C5 C6 122.4(3) . . ?
C10 N3 C9 118.0(3) . . ?
C10 N3 Dy1 121.3(2) . . ?
C9 N3 Dy1 120.68(19) . . ?
N6 C20 C1 119.1(3) . . ?
N6 C20 H20 120.4 . . ?
C1 C20 H20 120.4 . . ?
N1 C1 C2 122.0(3) . . ?
N1 C1 C20 115.4(2) . . ?
C2 C1 C20 122.5(3) . . ?
N5 C16 C15 120.2(3) . . ?
N5 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
N4 C11 C12 122.0(3) . . ?
N4 C11 C10 115.5(3) . . ?
C12 C11 C10 122.6(3) . . ?
N4 C15 C14 122.3(3) . . ?
N4 C15 C16 115.6(3) . . ?
C14 C15 C16 122.2(3) . . ?
N2 C6 C5 119.6(3) . . ?
N2 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
N3 C10 C11 120.1(3) . . ?
N3 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
N6 C19 C18 111.7(3) . . ?
N6 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
N6 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C19 C18 C17 113.7(3) . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
N5 C17 C18 111.2(3) . . ?
N5 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
N5 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N2 C7 C8 110.7(3) . . ?
N2 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C13 C14 C15 118.9(4) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N3 C9 C8 111.2(3) . . ?
N3 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
N3 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C13 C12 C11 118.7(3) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
N8 O5 Dy1 95.10(15) . . ?
N8 O4 Dy1 96.67(15) . . ?
N7 O2 Dy1 96.63(16) . . ?
O6 N8 O4 121.5(3) . . ?
O6 N8 O5 122.1(2) . . ?
O4 N8 O5 116.4(2) . . ?
O3 N7 O1 122.5(3) . . ?
O3 N7 O2 121.0(3) . . ?
O1 N7 O2 116.5(2) . . ?
N7 O1 Dy1 95.48(16) . . ?
C9 C8 C7 113.5(3) . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
O8 N9 O9 120.3(5) . . ?
O8 N9 O7 123.1(4) . . ?
O9 N9 O7 116.3(5) . . ?
H10W O10 H11W 106(5) . . ?

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
C1 N1 C5 C4 1.1(4) . . . . ?
Dy1 N1 C5 C4 -171.6(2) . . . . ?
C1 N1 C5 C6 179.5(2) . . . . ?
Dy1 N1 C5 C6 6.7(3) . . . . ?
C19 N6 C20 C1 175.3(3) . . . . ?
Dy1 N6 C20 C1 -9.6(4) . . . . ?
C5 N1 C1 C2 0.3(4) . . . . ?
Dy1 N1 C1 C2 173.0(2) . . . . ?
C5 N1 C1 C20 -176.8(2) . . . . ?
Dy1 N1 C1 C20 -4.0(3) . . . . ?
N6 C20 C1 N1 8.9(4) . . . . ?
N6 C20 C1 C2 -168.1(3) . . . . ?
C17 N5 C16 C15 177.5(3) . . . . ?
Dy1 N5 C16 C15 -6.0(4) . . . . ?
C15 N4 C11 C12 -0.6(4) . . . . ?
Dy1 N4 C11 C12 179.5(2) . . . . ?
C15 N4 C11 C10 -180.0(3) . . . . ?
Dy1 N4 C11 C10 0.2(3) . . . . ?
C11 N4 C15 C14 1.1(4) . . . . ?
Dy1 N4 C15 C14 -179.0(2) . . . . ?
C11 N4 C15 C16 -178.4(3) . . . . ?
Dy1 N4 C15 C16 1.4(3) . . . . ?
N5 C16 C15 N4 3.0(4) . . . . ?
N5 C16 C15 C14 -176.5(3) . . . . ?
C7 N2 C6 C5 177.0(3) . . . . ?
Dy1 N2 C6 C5 -7.1(4) . . . . ?
N1 C5 C6 N2 0.2(4) . . . . ?
C4 C5 C6 N2 178.6(3) . . . . ?
C9 N3 C10 C11 176.3(3) . . . . ?
Dy1 N3 C10 C11 -4.4(4) . . . . ?
N4 C11 C10 N3 2.8(4) . . . . ?
C12 C11 C10 N3 -176.6(3) . . . . ?
N1 C1 C2 C3 -1.4(4) . . . . ?
C20 C1 C2 C3 175.4(3) . . . . ?
C1 C2 C3 C4 1.2(5) . . . . ?
C20 N6 C19 C18 -101.5(3) . . . . ?
Dy1 N6 C19 C18 83.4(3) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
N1 C5 C4 C3 -1.3(5) . . . . ?
C6 C5 C4 C3 -179.5(3) . . . . ?
N6 C19 C18 C17 -38.9(4) . . . . ?
C16 N5 C17 C18 -102.5(3) . . . . ?
Dy1 N5 C17 C18 81.0(3) . . . . ?
C19 C18 C17 N5 -38.6(4) . . . . ?
C6 N2 C7 C8 -101.0(3) . . . . ?
Dy1 N2 C7 C8 83.2(3) . . . . ?
C12 C13 C14 C15 -0.3(5) . . . . ?
N4 C15 C14 C13 -0.7(5) . . . . ?
C16 C15 C14 C13 178.8(3) . . . . ?
C10 N3 C9 C8 -97.7(3) . . . . ?
Dy1 N3 C9 C8 83.0(3) . . . . ?
C14 C13 C12 C11 0.8(5) . . . . ?
N4 C11 C12 C13 -0.3(5) . . . . ?
C10 C11 C12 C13 179.0(3) . . . . ?
Dy1 O4 N8 O6 -174.8(3) . . . . ?
Dy1 O4 N8 O5 5.0(3) . . . . ?
Dy1 O5 N8 O6 174.8(3) . . . . ?
Dy1 O5 N8 O4 -4.9(2) . . . . ?
Dy1 O2 N7 O3 179.6(2) . . . . ?
Dy1 O2 N7 O1 0.4(2) . . . . ?
O3 N7 O1 Dy1 -179.6(2) . . . . ?
O2 N7 O1 Dy1 -0.4(2) . . . . ?
N3 C9 C8 C7 -37.2(4) . . . . ?
N2 C7 C8 C9 -40.8(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
C20 H20 O8 0.93 2.60 3.400(4) 144.3 3_666
C10 H10 O8 0.93 2.60 3.486(5) 158.7 3_667
C19 H19A O2 0.97 2.51 3.169(4) 124.8 .
C19 H19B O9 0.97 2.58 3.281(5) 129.4 3_666
C17 H17A O4 0.97 2.53 3.174(4) 124.0 .
C14 H14 O10 0.93 2.66 3.300(5) 127.0 4_566
C9 H9A O1 0.97 2.60 3.238(4) 123.5 .
O10 H10W O3 0.8500(11) 2.20(2) 3.030(5) 164(8) 3_666
O10 H11W O7 0.8501(10) 2.21(2) 2.982(5) 152(4) .
O10 H11W N9 0.8501(10) 2.65(3) 3.431(6) 153(5) .
O10 H11W O9 0.8501(10) 2.32(4) 3.008(7) 138(5) .

_refine_diff_density_max         1.001
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.066

