# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2238908'
loop_
_audit_author_name
_audit_author_address
'Ana M. Garcia-Deibe'
;Universidade de Santiago de Compostela
Spain
;
_audit_update_record             
;
2023-01-30 deposited with the CCDC.	2023-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H24 Dy N6 O4, N O3, 2(H2 O)'
_chemical_formula_sum            'C22 H28 Dy N7 O9'
_chemical_formula_weight         697.01

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      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                   8.9995(6)
_cell_length_b                   11.4256(8)
_cell_length_c                   13.7184(10)
_cell_angle_alpha                74.867(2)
_cell_angle_beta                 79.263(2)
_cell_angle_gamma                75.331(2)
_cell_volume                     1306.33(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9515
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      28.33

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_F_000             694
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.924
_shelx_estimated_absorpt_T_min   0.668
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6984
_exptl_absorpt_correction_T_max  0.8132
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   
;
 Additional spherical absorption correction applied with mu*r =  0.1400
 3lambda correction factor = 0.00150
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega nad phi'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51079
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.359
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6465
_reflns_number_gt                6274
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0162P)²+0.7647P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6465
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0134
_refine_ls_R_factor_gt           0.0127
_refine_ls_wR_factor_ref         0.0335
_refine_ls_wR_factor_gt          0.0331
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.003
_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 0.28737(2) 0.27526(2) 0.23918(2) 0.01002(2) Uani 1 1 d . . . . .
N1 N 0.34285(14) 0.18925(11) 0.07199(9) 0.0132(2) Uani 1 1 d . . . . .
N2 N 0.54531(14) 0.29373(11) 0.11881(9) 0.0149(2) Uani 1 1 d . . . . .
N3 N 0.42069(14) 0.44918(11) 0.24673(9) 0.0149(2) Uani 1 1 d . . . . .
N4 N 0.23345(14) 0.35895(11) 0.40808(9) 0.0138(2) Uani 1 1 d . . . . .
N5 N 0.10250(14) 0.17984(11) 0.39462(9) 0.0138(2) Uani 1 1 d . . . . .
N6 N 0.08390(14) 0.17636(11) 0.19941(9) 0.0136(2) Uani 1 1 d . . . . .
O22 O 0.40140(12) 0.04855(9) 0.28412(8) 0.0153(2) Uani 1 1 d . . . . .
O21 O 0.49547(12) 0.17260(10) 0.34214(8) 0.0167(2) Uani 1 1 d . . . . .
O32 O 0.21336(12) 0.44547(10) 0.09677(8) 0.0163(2) Uani 1 1 d . . . . .
O31 O 0.05019(12) 0.42717(10) 0.23802(8) 0.0168(2) Uani 1 1 d . . . . .
C20 C 0.49698(16) 0.06443(13) 0.33405(10) 0.0136(3) Uani 1 1 d . . . . .
C21 C 0.61461(18) -0.04474(14) 0.38237(12) 0.0192(3) Uani 1 1 d . . . . .
H21A H 0.566429 -0.116393 0.410806 0.029 Uiso 1 1 calc R U . . .
H21B H 0.651788 -0.023404 0.436882 0.029 Uiso 1 1 calc R U . . .
H21C H 0.702012 -0.065335 0.330796 0.029 Uiso 1 1 calc R U . . .
C30 C 0.08623(16) 0.48468(13) 0.14761(11) 0.0135(3) Uani 1 1 d . . . . .
C31 C -0.02500(18) 0.59927(14) 0.10054(12) 0.0189(3) Uani 1 1 d . . . . .
H31A H 0.032719 0.662302 0.061386 0.028 Uiso 1 1 calc R U . . .
H31B H -0.098676 0.631903 0.154384 0.028 Uiso 1 1 calc R U . . .
H31C H -0.081410 0.578173 0.055208 0.028 Uiso 1 1 calc R U . . .
C1 C 0.23823(17) 0.14120(13) 0.04634(11) 0.0142(3) Uani 1 1 d . . . . .
C2 C 0.25836(18) 0.10074(14) -0.04392(11) 0.0181(3) Uani 1 1 d . . . . .
H2 H 0.181671 0.066857 -0.059263 0.022 Uiso 1 1 calc R U . . .
C3 C 0.39343(19) 0.11130(15) -0.11071(12) 0.0212(3) Uani 1 1 d . . . . .
H3 H 0.410767 0.084823 -0.172796 0.025 Uiso 1 1 calc R U . . .
C4 C 0.50236(18) 0.16109(14) -0.08521(12) 0.0194(3) Uani 1 1 d . . . . .
H4 H 0.595522 0.169581 -0.129528 0.023 Uiso 1 1 calc R U . . .
C5 C 0.47249(17) 0.19843(13) 0.00667(11) 0.0153(3) Uani 1 1 d . . . . .
C6 C 0.58022(17) 0.25734(14) 0.03592(11) 0.0166(3) Uani 1 1 d . . . . .
H6 H 0.674304 0.267938 -0.006561 0.020 Uiso 1 1 calc R U . . .
C7 C 0.64313(17) 0.36717(15) 0.13915(12) 0.0194(3) Uani 1 1 d . . . . .
H7A H 0.720726 0.386433 0.079295 0.023 Uiso 1 1 calc R U . . .
H7B H 0.698324 0.320825 0.198385 0.023 Uiso 1 1 calc R U . . .
C8 C 0.53568(18) 0.48610(14) 0.16123(12) 0.0198(3) Uani 1 1 d . . . . .
H8A H 0.594812 0.538100 0.179027 0.024 Uiso 1 1 calc R U . . .
H8B H 0.484344 0.534385 0.100784 0.024 Uiso 1 1 calc R U . . .
C9 C 0.40635(17) 0.49131(13) 0.32572(12) 0.0176(3) Uani 1 1 d . . . . .
H9 H 0.462967 0.550792 0.326450 0.021 Uiso 1 1 calc R U . . .
C10 C 0.30154(17) 0.44732(13) 0.41588(11) 0.0163(3) Uani 1 1 d . . . . .
C11 C 0.27645(19) 0.49461(15) 0.50291(12) 0.0206(3) Uani 1 1 d . . . . .
H11 H 0.328191 0.556296 0.505758 0.025 Uiso 1 1 calc R U . . .
C12 C 0.17472(19) 0.45014(15) 0.58528(12) 0.0217(3) Uani 1 1 d . . . . .
H12 H 0.154664 0.481460 0.645228 0.026 Uiso 1 1 calc R U . . .
C13 C 0.10277(18) 0.35904(14) 0.57849(12) 0.0194(3) Uani 1 1 d . . . . .
H13 H 0.032425 0.326755 0.633581 0.023 Uiso 1 1 calc R U . . .
C14 C 0.13616(17) 0.31589(13) 0.48876(11) 0.0151(3) Uani 1 1 d . . . . .
C15 C 0.06132(17) 0.22199(13) 0.47491(11) 0.0156(3) Uani 1 1 d . . . . .
H15 H -0.016999 0.193089 0.525429 0.019 Uiso 1 1 calc R U . . .
C16 C 0.01401(17) 0.09741(13) 0.37762(11) 0.0160(3) Uani 1 1 d . . . . .
H16A H -0.071899 0.086150 0.433507 0.019 Uiso 1 1 calc R U . . .
H16B H 0.081561 0.015048 0.374166 0.019 Uiso 1 1 calc R U . . .
C17 C -0.04903(16) 0.16008(14) 0.27672(11) 0.0157(3) Uani 1 1 d . . . . .
H17A H -0.108464 0.107765 0.259644 0.019 Uiso 1 1 calc R U . . .
H17B H -0.118417 0.241558 0.280929 0.019 Uiso 1 1 calc R U . . .
C18 C 0.09837(17) 0.13350(13) 0.12036(11) 0.0148(3) Uani 1 1 d . . . . .
H18 H 0.020374 0.097363 0.109576 0.018 Uiso 1 1 calc R U . . .
N40 N 0.91880(14) 0.16857(11) 0.81738(10) 0.0172(2) Uani 1 1 d . . . . .
O40 O 1.03053(16) 0.11637(12) 0.76608(11) 0.0353(3) Uani 1 1 d . . . . .
O41 O 0.81943(15) 0.25869(11) 0.77812(10) 0.0290(3) Uani 1 1 d . . . . .
O42 O 0.90533(14) 0.13339(11) 0.91433(9) 0.0266(3) Uani 1 1 d . . . . .
O1W O 0.66807(15) 0.27126(12) 0.43587(10) 0.0257(3) Uani 1 1 d . . . . .
H1W1 H 0.614(3) 0.236(2) 0.4147(19) 0.043(7) Uiso 1 1 d . . . . .
H1W2 H 0.666(3) 0.240(2) 0.4953(19) 0.030(6) Uiso 1 1 d . . . . .
O2W O 0.6769(2) 0.18585(14) 0.64548(11) 0.0359(3) Uani 1 1 d . . . . .
H2W2 H 0.660(3) 0.121(3) 0.671(2) 0.044(7) Uiso 1 1 d . . . . .
H2W1 H 0.723(3) 0.202(2) 0.681(2) 0.045(7) Uiso 1 1 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 O31 2.3855(10) . ?
Dy1 O21 2.4261(10) . ?
Dy1 O32 2.4264(10) . ?
Dy1 O22 2.4896(10) . ?
Dy1 N6 2.5825(12) . ?
Dy1 N3 2.6000(12) . ?
Dy1 N2 2.6073(12) . ?
Dy1 N5 2.6242(12) . ?
Dy1 N1 2.6414(12) . ?
Dy1 N4 2.6497(12) . ?
Dy1 C30 2.7684(14) . ?
Dy1 C20 2.8339(14) . ?
N1 C1 1.3409(19) . ?
N1 C5 1.3411(19) . ?
N2 C6 1.2698(19) . ?
N2 C7 1.4644(19) . ?
N3 C9 1.269(2) . ?
N3 C8 1.4612(19) . ?
N4 C10 1.3419(19) . ?
N4 C14 1.3441(19) . ?
N5 C15 1.2717(19) . ?
N5 C16 1.4627(18) . ?
N6 C18 1.2748(19) . ?
N6 C17 1.4586(18) . ?
O22 C20 1.2670(18) . ?
O21 C20 1.2659(18) . ?
O32 C30 1.2658(18) . ?
O31 C30 1.2679(18) . ?
C20 C21 1.5090(19) . ?
C30 C31 1.5063(19) . ?
C1 C2 1.397(2) . ?
C1 C18 1.468(2) . ?
C2 C3 1.390(2) . ?
C3 C4 1.386(2) . ?
C4 C5 1.393(2) . ?
C5 C6 1.473(2) . ?
C7 C8 1.521(2) . ?
C9 C10 1.467(2) . ?
C10 C11 1.394(2) . ?
C11 C12 1.387(2) . ?
C12 C13 1.388(2) . ?
C13 C14 1.397(2) . ?
C14 C15 1.470(2) . ?
C16 C17 1.523(2) . ?
N40 O40 1.2304(18) . ?
N40 O41 1.2544(17) . ?
N40 O42 1.2770(18) . ?

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
O31 Dy1 O21 141.36(4) . . ?
O31 Dy1 O32 54.39(3) . . ?
O21 Dy1 O32 143.13(4) . . ?
O31 Dy1 O22 143.97(4) . . ?
O21 Dy1 O22 52.96(3) . . ?
O32 Dy1 O22 142.60(3) . . ?
O31 Dy1 N6 73.58(4) . . ?
O21 Dy1 N6 127.20(4) . . ?
O32 Dy1 N6 86.25(4) . . ?
O22 Dy1 N6 76.59(4) . . ?
O31 Dy1 N3 86.92(4) . . ?
O21 Dy1 N3 74.35(4) . . ?
O32 Dy1 N3 74.29(4) . . ?
O22 Dy1 N3 125.03(4) . . ?
N6 Dy1 N3 158.20(4) . . ?
O31 Dy1 N2 127.14(4) . . ?
O21 Dy1 N2 73.50(4) . . ?
O32 Dy1 N2 75.24(4) . . ?
O22 Dy1 N2 86.02(4) . . ?
N6 Dy1 N2 121.98(4) . . ?
N3 Dy1 N2 62.87(4) . . ?
O31 Dy1 N5 75.09(4) . . ?
O21 Dy1 N5 86.37(4) . . ?
O32 Dy1 N5 127.02(4) . . ?
O22 Dy1 N5 73.66(4) . . ?
N6 Dy1 N5 63.12(4) . . ?
N3 Dy1 N5 121.74(4) . . ?
N2 Dy1 N5 157.51(4) . . ?
O31 Dy1 N1 109.55(4) . . ?
O21 Dy1 N1 109.08(4) . . ?
O32 Dy1 N1 70.98(4) . . ?
O22 Dy1 N1 71.63(3) . . ?
N6 Dy1 N1 60.99(4) . . ?
N3 Dy1 N1 119.27(4) . . ?
N2 Dy1 N1 60.99(4) . . ?
N5 Dy1 N1 118.98(4) . . ?
O31 Dy1 N4 71.03(4) . . ?
O21 Dy1 N4 70.33(4) . . ?
O32 Dy1 N4 109.69(4) . . ?
O22 Dy1 N4 107.70(3) . . ?
N6 Dy1 N4 119.04(4) . . ?
N3 Dy1 N4 61.00(4) . . ?
N2 Dy1 N4 118.98(4) . . ?
N5 Dy1 N4 60.74(4) . . ?
N1 Dy1 N4 179.32(3) . . ?
O31 Dy1 C30 27.20(4) . . ?
O21 Dy1 C30 152.28(4) . . ?
O32 Dy1 C30 27.20(4) . . ?
O22 Dy1 C30 154.76(4) . . ?
N6 Dy1 C30 79.14(4) . . ?
N3 Dy1 C30 79.06(4) . . ?
N2 Dy1 C30 101.18(4) . . ?
N5 Dy1 C30 101.30(4) . . ?
N1 Dy1 C30 90.59(4) . . ?
N4 Dy1 C30 90.08(4) . . ?
O31 Dy1 C20 152.94(4) . . ?
O21 Dy1 C20 26.42(4) . . ?
O32 Dy1 C20 152.64(4) . . ?
O22 Dy1 C20 26.54(4) . . ?
N6 Dy1 C20 102.16(4) . . ?
N3 Dy1 C20 99.64(4) . . ?
N2 Dy1 C20 78.30(4) . . ?
N5 Dy1 C20 79.22(4) . . ?
N1 Dy1 C20 90.20(4) . . ?
N4 Dy1 C20 89.13(4) . . ?
C30 Dy1 C20 178.69(4) . . ?
C1 N1 C5 117.44(12) . . ?
C1 N1 Dy1 121.11(9) . . ?
C5 N1 Dy1 121.35(10) . . ?
C6 N2 C7 117.72(13) . . ?
C6 N2 Dy1 123.34(10) . . ?
C7 N2 Dy1 118.19(9) . . ?
C9 N3 C8 118.32(13) . . ?
C9 N3 Dy1 123.26(10) . . ?
C8 N3 Dy1 117.74(9) . . ?
C10 N4 C14 117.33(13) . . ?
C10 N4 Dy1 121.03(9) . . ?
C14 N4 Dy1 121.64(10) . . ?
C15 N5 C16 117.94(12) . . ?
C15 N5 Dy1 122.76(10) . . ?
C16 N5 Dy1 117.45(9) . . ?
C18 N6 C17 118.53(13) . . ?
C18 N6 Dy1 124.04(10) . . ?
C17 N6 Dy1 117.24(9) . . ?
C20 O22 Dy1 92.07(8) . . ?
C20 O21 Dy1 95.07(8) . . ?
C30 O32 Dy1 91.63(8) . . ?
C30 O31 Dy1 93.47(8) . . ?
O21 C20 O22 119.90(13) . . ?
O21 C20 C21 119.78(13) . . ?
O22 C20 C21 120.31(13) . . ?
O21 C20 Dy1 58.51(7) . . ?
O22 C20 Dy1 61.39(7) . . ?
C21 C20 Dy1 177.34(10) . . ?
O32 C30 O31 120.48(13) . . ?
O32 C30 C31 120.19(13) . . ?
O31 C30 C31 119.32(13) . . ?
O32 C30 Dy1 61.18(7) . . ?
O31 C30 Dy1 59.33(7) . . ?
C31 C30 Dy1 178.48(11) . . ?
N1 C1 C2 123.32(14) . . ?
N1 C1 C18 115.22(12) . . ?
C2 C1 C18 121.46(14) . . ?
C3 C2 C1 118.34(14) . . ?
C4 C3 C2 118.91(14) . . ?
C3 C4 C5 118.67(14) . . ?
N1 C5 C4 123.32(14) . . ?
N1 C5 C6 115.34(13) . . ?
C4 C5 C6 121.27(14) . . ?
N2 C6 C5 118.95(13) . . ?
N2 C7 C8 106.58(12) . . ?
N3 C8 C7 106.81(12) . . ?
N3 C9 C10 119.41(14) . . ?
N4 C10 C11 123.15(14) . . ?
N4 C10 C9 115.18(13) . . ?
C11 C10 C9 121.67(14) . . ?
C12 C11 C10 118.92(15) . . ?
C11 C12 C13 118.75(14) . . ?
C12 C13 C14 118.48(15) . . ?
N4 C14 C13 123.36(14) . . ?
N4 C14 C15 115.02(13) . . ?
C13 C14 C15 121.59(14) . . ?
N5 C15 C14 119.32(13) . . ?
N5 C16 C17 106.10(11) . . ?
N6 C17 C16 107.04(11) . . ?
N6 C18 C1 118.56(13) . . ?
O40 N40 O41 122.36(14) . . ?
O40 N40 O42 119.36(13) . . ?
O41 N40 O42 118.23(13) . . ?

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
C21 H21C O40 0.98 2.53 3.484(2) 164.4 2_756 yes
C31 H31A O42 0.98 2.65 3.434(2) 137.5 2_666 yes
C2 H2 O42 0.95 2.48 3.245(2) 138.0 1_454 yes
C4 H4 O41 0.95 2.47 3.380(2) 159.8 1_554 yes
C6 H6 O42 0.95 2.51 3.2658(19) 137.1 1_554 yes
C11 H11 O1W 0.95 2.32 3.181(2) 150.0 2_666 yes
C13 H13 O40 0.95 2.61 3.361(2) 136.3 1_455 yes
C13 H13 O41 0.95 2.60 3.543(2) 174.2 1_455 yes
C17 H17A O40 0.99 2.58 3.319(2) 131.6 2_656 yes
C17 H17B O1W 0.99 2.62 3.256(2) 122.3 1_455 yes
C18 H18 O42 0.95 2.64 3.2158(19) 119.3 2_656 yes
O1W H1W1 O21 0.84(3) 1.95(3) 2.7793(16) 170(2) . yes
O1W H1W2 O2W 0.80(2) 2.00(2) 2.7942(19) 170(2) . yes
O2W H2W2 O22 0.77(3) 2.06(3) 2.8201(18) 170(3) 2_656 yes
O2W H2W1 N40 0.78(3) 2.70(3) 3.434(2) 159(2) . yes
O2W H2W1 O41 0.78(3) 2.03(3) 2.8020(19) 173(3) . yes

_refine_diff_density_max         0.660
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2238909'
loop_
_audit_author_name
_audit_author_address
'Ana M. Garcia-Deibe'
;Universidade de Santiago de Compostela
Spain
;
_audit_update_record             
;
2023-01-30 deposited with the CCDC.	2023-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?

_chemical_formula_moiety         'C24 H28 Dy N6 O4, C H Cl3, N O3'
_chemical_formula_sum            'C25 H29 Cl3 Dy N7 O7'
_chemical_formula_weight         808.40

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'
Cl Cl 0.1484 0.1585 '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                   9.8809(5)
_cell_length_b                   9.9771(5)
_cell_length_c                   16.8451(8)
_cell_angle_alpha                106.028(2)
_cell_angle_beta                 102.983(2)
_cell_angle_gamma                96.511(2)
_cell_volume                     1527.75(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9829
_cell_measurement_theta_min      28.27
_cell_measurement_theta_max      2.16

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_F_000             802
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.763
_shelx_estimated_absorpt_T_min   0.715
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8038
_exptl_absorpt_correction_T_max  0.8879
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   
;
 The ratio of these values is more reliable than their absolute values!
 Additional spherical absorption correction applied with mu*r =  0.0800
 3lambda correction factor = 0.00150
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54786
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.162
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7577
_reflns_number_gt                6853
_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 APEX4'
_computing_cell_refinement       'BRUKER APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2024 (Sheldick. 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0197P)²+2.5311P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7577
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0566
_refine_ls_wR_factor_gt          0.0547
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 0.15513(2) 0.35813(2) 0.25490(2) 0.01292(4) Uani 1 1 d . . . . .
N1 N 0.2177(2) 0.6303(2) 0.33143(14) 0.0169(5) Uani 1 1 d . . . . .
N2 N 0.3893(2) 0.4983(2) 0.24719(14) 0.0180(5) Uani 1 1 d . . . . .
N3 N 0.2157(2) 0.2587(2) 0.10984(14) 0.0166(5) Uani 1 1 d . . . . .
N4 N 0.0995(2) 0.0815(2) 0.18049(14) 0.0161(5) Uani 1 1 d . . . . .
N5 N 0.0357(2) 0.1967(2) 0.32811(14) 0.0168(5) Uani 1 1 d . . . . .
N6 N -0.0229(2) 0.4728(2) 0.33041(14) 0.0164(5) Uani 1 1 d . . . . .
O21 O 0.2940(2) 0.4157(2) 0.40222(12) 0.0199(4) Uani 1 1 d . . . . .
O22 O 0.3433(2) 0.2448(2) 0.30506(12) 0.0208(4) Uani 1 1 d . . . . .
O31 O -0.0755(2) 0.28855(19) 0.15068(12) 0.0174(4) Uani 1 1 d . . . . .
O32 O 0.0525(2) 0.49187(19) 0.16128(12) 0.0176(4) Uani 1 1 d . . . . .
C1 C 0.1322(3) 0.6957(3) 0.37397(17) 0.0178(5) Uani 1 1 d . . . . .
C2 C 0.1648(3) 0.8404(3) 0.42027(18) 0.0227(6) Uani 1 1 d . . . . .
H2 H 0.101938 0.883372 0.450058 0.027 Uiso 1 1 calc R U . . .
C3 C 0.2901(4) 0.9196(3) 0.42188(18) 0.0266(7) Uani 1 1 d . . . . .
H3 H 0.314982 1.018019 0.453054 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3789(3) 0.8537(3) 0.37747(18) 0.0239(6) Uani 1 1 d . . . . .
H4 H 0.465300 0.905905 0.377182 0.029 Uiso 1 1 calc R U . . .
C5 C 0.3384(3) 0.7089(3) 0.33314(17) 0.0196(6) Uani 1 1 d . . . . .
C6 C 0.4290(3) 0.6305(3) 0.28693(18) 0.0200(6) Uani 1 1 d . . . . .
H6 H 0.517578 0.678523 0.286721 0.024 Uiso 1 1 calc R U . . .
C7 C 0.4874(3) 0.4256(3) 0.20445(19) 0.0230(6) Uani 1 1 d . . . . .
H7A H 0.494771 0.336228 0.218508 0.028 Uiso 1 1 calc R U . . .
H7B H 0.582494 0.486600 0.226331 0.028 Uiso 1 1 calc R U . . .
C8 C 0.4381(3) 0.3919(3) 0.10687(19) 0.0229(6) Uani 1 1 d . . . . .
H8A H 0.475125 0.474914 0.091469 0.027 Uiso 1 1 calc R U . . .
H8B H 0.479266 0.311026 0.079706 0.027 Uiso 1 1 calc R U . . .
C9 C 0.2774(3) 0.3552(3) 0.07021(18) 0.0197(6) Uani 1 1 d . . . . .
H9A H 0.237631 0.443099 0.081376 0.024 Uiso 1 1 calc R U . . .
H9B H 0.253482 0.309555 0.007382 0.024 Uiso 1 1 calc R U . . .
C10 C 0.1893(3) 0.1269(3) 0.06916(17) 0.0179(5) Uani 1 1 d . . . . .
H10 H 0.206611 0.094544 0.014429 0.022 Uiso 1 1 calc R U . . .
C11 C 0.1318(3) 0.0243(3) 0.10693(17) 0.0172(5) Uani 1 1 d . . . . .
C12 C 0.1174(3) -0.1214(3) 0.06939(19) 0.0219(6) Uani 1 1 d . . . . .
H12 H 0.139669 -0.158299 0.016504 0.026 Uiso 1 1 calc R U . . .
C13 C 0.0696(3) -0.2116(3) 0.11147(19) 0.0246(6) Uani 1 1 d . . . . .
H13 H 0.060355 -0.311536 0.088343 0.029 Uiso 1 1 calc R U . . .
C14 C 0.0359(3) -0.1537(3) 0.18701(19) 0.0218(6) Uani 1 1 d . . . . .
H14 H 0.002442 -0.213033 0.216690 0.026 Uiso 1 1 calc R U . . .
C15 C 0.0516(3) -0.0064(3) 0.21940(18) 0.0182(6) Uani 1 1 d . . . . .
C16 C 0.0187(3) 0.0630(3) 0.30022(18) 0.0188(6) Uani 1 1 d . . . . .
H16 H -0.015440 0.006997 0.331499 0.023 Uiso 1 1 calc R U . . .
C17 C 0.0029(3) 0.2592(3) 0.40976(17) 0.0199(6) Uani 1 1 d . . . . .
H17A H 0.080401 0.338768 0.446760 0.024 Uiso 1 1 calc R U . . .
H17B H -0.003034 0.186782 0.439533 0.024 Uiso 1 1 calc R U . . .
C18 C -0.1364(3) 0.3135(3) 0.39659(19) 0.0223(6) Uani 1 1 d . . . . .
H18A H -0.139607 0.379846 0.451705 0.027 Uiso 1 1 calc R U . . .
H18B H -0.215644 0.232264 0.379727 0.027 Uiso 1 1 calc R U . . .
C19 C -0.1573(3) 0.3894(3) 0.32834(18) 0.0204(6) Uani 1 1 d . . . . .
H19A H -0.197125 0.318229 0.270957 0.024 Uiso 1 1 calc R U . . .
H19B H -0.225687 0.453191 0.338273 0.024 Uiso 1 1 calc R U . . .
C20 C -0.0001(3) 0.6060(3) 0.36922(17) 0.0177(5) Uani 1 1 d . . . . .
H20 H -0.068222 0.647011 0.394877 0.021 Uiso 1 1 calc R U . . .
C21 C 0.3657(3) 0.3201(3) 0.38298(18) 0.0193(6) Uani 1 1 d . . . . .
C22 C 0.4750(3) 0.2947(3) 0.4521(2) 0.0296(7) Uani 1 1 d . . . . .
H22A H 0.549567 0.379472 0.479296 0.044 Uiso 1 1 calc R U . . .
H22B H 0.516173 0.213723 0.426976 0.044 Uiso 1 1 calc R U . . .
H22C H 0.430825 0.274420 0.495084 0.044 Uiso 1 1 calc R U . . .
C30 C -0.0637(3) 0.4054(3) 0.13502(17) 0.0171(5) Uani 1 1 d . . . . .
C31 C -0.1921(3) 0.4453(3) 0.0862(2) 0.0294(7) Uani 1 1 d . . . . .
H31A H -0.272544 0.366424 0.067913 0.044 Uiso 1 1 calc R U . . .
H31B H -0.172804 0.465628 0.035698 0.044 Uiso 1 1 calc R U . . .
H31C H -0.214331 0.529701 0.123211 0.044 Uiso 1 1 calc R U . . .
N40 N 0.7678(2) 0.8567(3) 0.37077(15) 0.0188(5) Uani 1 1 d . . . . .
O40 O 0.7295(3) 0.9692(3) 0.37426(17) 0.0477(7) Uani 1 1 d . . . . .
O41 O 0.7788(2) 0.7764(2) 0.29973(14) 0.0294(5) Uani 1 1 d . . . . .
O42 O 0.7852(5) 0.8137(4) 0.4335(2) 0.0848(14) Uani 1 1 d . . . . .
C1S C 0.5965(3) 0.9369(3) 0.1804(2) 0.0263(7) Uani 1 1 d . . . . .
H1S H 0.660206 0.910131 0.226422 0.032 Uiso 1 1 calc R U . . .
Cl1 Cl 0.70183(9) 1.03910(9) 0.13781(5) 0.03312(18) Uani 1 1 d . . . . .
Cl2 Cl 0.48337(8) 1.03810(8) 0.22582(5) 0.02836(16) Uani 1 1 d . . . . .
Cl3 Cl 0.49856(11) 0.77934(9) 0.09951(6) 0.0475(2) Uani 1 1 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 O22 2.398(2) . ?
Dy1 O21 2.4239(19) . ?
Dy1 O31 2.4349(19) . ?
Dy1 O32 2.4588(18) . ?
Dy1 N6 2.585(2) . ?
Dy1 N1 2.597(2) . ?
Dy1 N3 2.601(2) . ?
Dy1 N2 2.613(2) . ?
Dy1 N5 2.613(2) . ?
Dy1 N4 2.632(2) . ?
Dy1 C21 2.782(3) . ?
Dy1 C30 2.788(3) . ?
N1 C1 1.339(4) . ?
N1 C5 1.341(4) . ?
N2 C6 1.272(4) . ?
N2 C7 1.473(4) . ?
N3 C10 1.269(3) . ?
N3 C9 1.466(3) . ?
N4 C15 1.336(3) . ?
N4 C11 1.338(3) . ?
N5 C16 1.264(3) . ?
N5 C17 1.469(3) . ?
N6 C20 1.277(3) . ?
N6 C19 1.473(3) . ?
O21 C21 1.266(3) . ?
O22 C21 1.274(3) . ?
O31 C30 1.263(3) . ?
O32 C30 1.263(3) . ?
C1 C2 1.398(4) . ?
C1 C20 1.471(4) . ?
C2 C3 1.382(4) . ?
C3 C4 1.384(4) . ?
C4 C5 1.395(4) . ?
C5 C6 1.468(4) . ?
C7 C8 1.533(4) . ?
C8 C9 1.529(4) . ?
C10 C11 1.472(4) . ?
C11 C12 1.392(4) . ?
C12 C13 1.394(4) . ?
C13 C14 1.375(4) . ?
C14 C15 1.396(4) . ?
C15 C16 1.472(4) . ?
C17 C18 1.528(4) . ?
C18 C19 1.532(4) . ?
C21 C22 1.498(4) . ?
C30 C31 1.506(4) . ?
N40 O40 1.214(3) . ?
N40 O42 1.231(4) . ?
N40 O41 1.279(3) . ?
C1S Cl2 1.752(3) . ?
C1S Cl1 1.771(3) . ?
C1S Cl3 1.773(3) . ?

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
O22 Dy1 O21 54.23(7) . . ?
O22 Dy1 O31 137.47(6) . . ?
O21 Dy1 O31 149.02(7) . . ?
O22 Dy1 O32 149.71(7) . . ?
O21 Dy1 O32 136.08(6) . . ?
O31 Dy1 O32 53.57(6) . . ?
O22 Dy1 N6 130.49(7) . . ?
O21 Dy1 N6 81.37(7) . . ?
O31 Dy1 N6 72.47(7) . . ?
O32 Dy1 N6 77.29(7) . . ?
O22 Dy1 N1 110.80(7) . . ?
O21 Dy1 N1 68.20(7) . . ?
O31 Dy1 N1 111.72(7) . . ?
O32 Dy1 N1 67.91(7) . . ?
N6 Dy1 N1 62.57(7) . . ?
O22 Dy1 N3 82.33(7) . . ?
O21 Dy1 N3 131.90(7) . . ?
O31 Dy1 N3 76.85(7) . . ?
O32 Dy1 N3 73.27(7) . . ?
N6 Dy1 N3 146.22(7) . . ?
N1 Dy1 N3 118.64(7) . . ?
O22 Dy1 N2 72.72(7) . . ?
O21 Dy1 N2 80.00(7) . . ?
O31 Dy1 N2 128.65(7) . . ?
O32 Dy1 N2 81.21(7) . . ?
N6 Dy1 N2 124.44(7) . . ?
N1 Dy1 N2 61.89(7) . . ?
N3 Dy1 N2 66.82(7) . . ?
O22 Dy1 N5 77.78(7) . . ?
O21 Dy1 N5 71.31(7) . . ?
O31 Dy1 N5 83.18(7) . . ?
O32 Dy1 N5 130.77(7) . . ?
N6 Dy1 N5 67.03(7) . . ?
N1 Dy1 N5 118.30(7) . . ?
N3 Dy1 N5 123.06(7) . . ?
N2 Dy1 N5 147.27(7) . . ?
O22 Dy1 N4 67.33(7) . . ?
O21 Dy1 N4 110.19(7) . . ?
O31 Dy1 N4 70.15(7) . . ?
O32 Dy1 N4 113.72(6) . . ?
N6 Dy1 N4 118.43(7) . . ?
N1 Dy1 N4 178.13(7) . . ?
N3 Dy1 N4 61.56(7) . . ?
N2 Dy1 N4 117.13(7) . . ?
N5 Dy1 N4 61.52(7) . . ?
O22 Dy1 C21 27.21(7) . . ?
O21 Dy1 C21 27.03(7) . . ?
O31 Dy1 C21 153.18(7) . . ?
O32 Dy1 C21 153.22(7) . . ?
N6 Dy1 C21 106.03(8) . . ?
N1 Dy1 C21 89.68(8) . . ?
N3 Dy1 C21 107.72(8) . . ?
N2 Dy1 C21 75.13(7) . . ?
N5 Dy1 C21 72.15(7) . . ?
N4 Dy1 C21 88.51(7) . . ?
O22 Dy1 C30 156.37(7) . . ?
O21 Dy1 C30 149.38(7) . . ?
O31 Dy1 C30 26.92(7) . . ?
O32 Dy1 C30 26.93(7) . . ?
N6 Dy1 C30 70.19(7) . . ?
N1 Dy1 C30 88.21(7) . . ?
N3 Dy1 C30 76.07(7) . . ?
N2 Dy1 C30 106.58(8) . . ?
N5 Dy1 C30 106.13(8) . . ?
N4 Dy1 C30 93.62(7) . . ?
C21 Dy1 C30 176.20(8) . . ?
C1 N1 C5 117.7(2) . . ?
C1 N1 Dy1 120.50(18) . . ?
C5 N1 Dy1 121.73(18) . . ?
C6 N2 C7 117.2(2) . . ?
C6 N2 Dy1 120.97(19) . . ?
C7 N2 Dy1 121.55(17) . . ?
C10 N3 C9 117.3(2) . . ?
C10 N3 Dy1 122.16(19) . . ?
C9 N3 Dy1 120.50(16) . . ?
C15 N4 C11 117.9(2) . . ?
C15 N4 Dy1 120.77(18) . . ?
C11 N4 Dy1 120.98(17) . . ?
C16 N5 C17 117.4(2) . . ?
C16 N5 Dy1 121.51(19) . . ?
C17 N5 Dy1 120.59(16) . . ?
C20 N6 C19 116.8(2) . . ?
C20 N6 Dy1 121.25(19) . . ?
C19 N6 Dy1 121.94(17) . . ?
C21 O21 Dy1 92.47(16) . . ?
C21 O22 Dy1 93.46(17) . . ?
C30 O31 Dy1 92.31(16) . . ?
C30 O32 Dy1 91.21(16) . . ?
N1 C1 C2 122.8(3) . . ?
N1 C1 C20 115.9(2) . . ?
C2 C1 C20 121.3(3) . . ?
C3 C2 C1 118.7(3) . . ?
C2 C3 C4 119.1(3) . . ?
C3 C4 C5 118.4(3) . . ?
N1 C5 C4 123.2(3) . . ?
N1 C5 C6 115.1(2) . . ?
C4 C5 C6 121.6(3) . . ?
N2 C6 C5 120.1(3) . . ?
N2 C7 C8 111.7(2) . . ?
C9 C8 C7 114.0(2) . . ?
N3 C9 C8 110.0(2) . . ?
N3 C10 C11 119.9(2) . . ?
N4 C11 C12 123.2(3) . . ?
N4 C11 C10 115.2(2) . . ?
C12 C11 C10 121.6(3) . . ?
C11 C12 C13 118.2(3) . . ?
C14 C13 C12 118.9(3) . . ?
C13 C14 C15 119.0(3) . . ?
N4 C15 C14 122.7(3) . . ?
N4 C15 C16 115.3(2) . . ?
C14 C15 C16 121.9(3) . . ?
N5 C16 C15 120.2(3) . . ?
N5 C17 C18 111.9(2) . . ?
C17 C18 C19 113.5(2) . . ?
N6 C19 C18 111.4(2) . . ?
N6 C20 C1 119.7(3) . . ?
O21 C21 O22 119.8(3) . . ?
O21 C21 C22 119.9(3) . . ?
O22 C21 C22 120.3(3) . . ?
O21 C21 Dy1 60.50(14) . . ?
O22 C21 Dy1 59.33(14) . . ?
C22 C21 Dy1 177.7(2) . . ?
O32 C30 O31 121.6(3) . . ?
O32 C30 C31 118.9(2) . . ?
O31 C30 C31 119.4(3) . . ?
O32 C30 Dy1 61.86(14) . . ?
O31 C30 Dy1 60.77(14) . . ?
C31 C30 Dy1 168.2(2) . . ?
O40 N40 O42 120.5(3) . . ?
O40 N40 O41 120.1(2) . . ?
O42 N40 O41 119.2(3) . . ?
Cl2 C1S Cl1 109.69(17) . . ?
Cl2 C1S Cl3 110.73(17) . . ?
Cl1 C1S Cl3 110.49(17) . . ?

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
C4 H4 O40 0.95 2.63 3.542(4) 161.0 . yes
C6 H6 O41 0.95 2.59 3.530(4) 169.2 . yes
C7 H7A O22 0.99 2.57 3.216(4) 122.9 . yes
C8 H8A Cl3 0.99 2.98 3.885(3) 152.0 . yes
C8 H8B Cl3 0.99 2.97 3.652(3) 127.1 2_665 yes
C9 H9A O32 0.99 2.52 3.197(3) 125.5 . yes
C10 H10 Cl1 0.95 2.93 3.867(3) 168.1 2_665 yes
C12 H12 O31 0.95 2.65 3.526(3) 154.0 2 yes
C17 H17A O21 0.99 2.50 3.159(3) 123.5 . yes
C18 H18B O40 0.99 2.59 3.425(4) 141.9 1_445 yes
C19 H19A O31 0.99 2.55 3.198(3) 123.3 . yes
C19 H19A Cl1 0.99 2.95 3.892(3) 159.5 1_445 yes
C20 H20 O41 0.95 2.65 3.134(4) 112.2 1_455 yes
C20 H20 O42 0.95 2.38 3.279(4) 158.1 1_455 yes
C22 H22A O21 0.98 2.49 3.414(4) 157.2 2_666 yes
C1S H1S N40 1.00 2.65 3.615(4) 162.8 . yes
C1S H1S O40 1.00 2.31 3.144(4) 139.8 . yes
C1S H1S O41 1.00 2.30 3.263(4) 161.2 . yes
C4 H4 O40 0.95 2.63 3.542(4) 161.0 . yes
C6 H6 O41 0.95 2.59 3.530(4) 169.2 . yes
C7 H7A O22 0.99 2.57 3.216(4) 122.9 . yes
C8 H8A Cl3 0.99 2.98 3.885(3) 152.0 . yes
C8 H8B Cl3 0.99 2.97 3.652(3) 127.1 2_665 yes
C9 H9A O32 0.99 2.52 3.197(3) 125.5 . yes
C10 H10 Cl1 0.95 2.93 3.867(3) 168.1 2_665 yes
C12 H12 O31 0.95 2.65 3.526(3) 154.0 2 yes
C17 H17A O21 0.99 2.50 3.159(3) 123.5 . yes
C18 H18B O40 0.99 2.59 3.425(4) 141.9 1_445 yes
C19 H19A O31 0.99 2.55 3.198(3) 123.3 . yes
C19 H19A Cl1 0.99 2.95 3.892(3) 159.5 1_445 yes
C20 H20 O41 0.95 2.65 3.134(4) 112.2 1_455 yes
C20 H20 O42 0.95 2.38 3.279(4) 158.1 1_455 yes
C22 H22A O21 0.98 2.49 3.414(4) 157.2 2_666 yes
C1S H1S N40 1.00 2.65 3.615(4) 162.8 . yes
C1S H1S O40 1.00 2.31 3.144(4) 139.8 . yes
C1S H1S O41 1.00 2.30 3.263(4) 161.2 . yes

_refine_diff_density_max         1.146
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.106

