# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_1
_database_code_depnum_ccdc_archive 'CCDC 2160393'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2022-08-02 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2022-03-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H46 Br4 Cl2 Cu5 Dy2 N4 O20'
_chemical_formula_sum            'C38 H46 Br4 Cl2 Cu5 Dy2 N4 O20'
_chemical_formula_weight         1912.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7667(2)
_cell_length_b                   12.5061(3)
_cell_length_c                   15.2672(3)
_cell_angle_alpha                66.153(2)
_cell_angle_beta                 69.597(2)
_cell_angle_gamma                74.811(2)
_cell_volume                     1744.60(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    41206
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.16
_cell_measurement_theta_min      3.29
_shelx_estimated_absorpt_T_max   0.238
_shelx_estimated_absorpt_T_min   0.152
_exptl_absorpt_coefficient_mu    16.775
_exptl_absorpt_correction_T_max  0.1636
_exptl_absorpt_correction_T_min  0.0272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, J. Koziskova, F. Hahn, J. Richter, J. Kozisek, 
Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             913
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39105
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         72.350
_diffrn_reflns_theta_min         3.292
_diffrn_ambient_temperature      150
_diffrn_detector                 'Pilatus3R 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari with Xenocs Genix3D Cu HF'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5587
_reflns_number_total             6663
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.415
_refine_diff_density_min         -1.526
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         6663
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.111
_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)+(0.0783P)²+6.5492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1430
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O8(H8A,H8B), O9(H9A,H9B), O10(H10A,H10B)
2.b Ternary CH refined with riding coordinates:
 C9(H9)
2.c Secondary CH2 refined with riding coordinates:
 C8(H8C,H8D), C10(H10C,H10D)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C11(H11), C13(H13), C15(H15)
2.e Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.39534(4) 0.30381(4) 0.74322(3) 0.02507(13) Uani 1 1 d . . . . .
Br1 Br 0.11777(10) -0.25437(8) 0.87137(9) 0.0549(3) Uani 1 1 d . . . . .
Br2 Br 0.50642(8) 0.68079(8) -0.20437(5) 0.0347(2) Uani 1 1 d . . . . .
Cu1 Cu 0.500000 0.500000 0.500000 0.0255(3) Uani 1 2 d S . P . .
Cu2 Cu 0.28240(10) 0.34164(9) 0.54835(7) 0.0250(2) Uani 1 1 d . . . . .
Cu3 Cu 0.30858(10) 0.57853(10) 0.33462(7) 0.0272(2) Uani 1 1 d . . . . .
O1 O 0.3396(5) 0.0899(5) 0.8456(4) 0.0327(12) Uani 1 1 d . . . . .
O2 O 0.3284(5) 0.2127(4) 0.6636(3) 0.0267(10) Uani 1 1 d . . . . .
O3 O 0.1987(5) 0.4729(4) 0.4528(3) 0.0256(10) Uani 1 1 d . . . . .
O4 O 0.4366(5) 0.6582(5) 0.2118(3) 0.0320(12) Uani 1 1 d . . . . .
O5 O 0.6457(5) 0.7387(5) 0.0721(4) 0.0330(12) Uani 1 1 d . . . . .
O6 O 0.3339(5) 0.4417(4) 0.5965(3) 0.0238(10) Uani 1 1 d . . . . .
O7 O 0.4160(5) 0.6148(4) 0.3979(3) 0.0265(10) Uani 1 1 d . . . . .
O8 O 0.1586(4) 0.3182(5) 0.8068(4) 0.0278(11) Uani 1 1 d . . . . .
H8A H 0.098208 0.381258 0.821682 0.042 Uiso 1 1 d R U . . .
H8B H 0.105326 0.261548 0.822513 0.042 Uiso 1 1 d R U . . .
O9 O 0.5795(6) 0.1508(6) 0.7319(6) 0.062(2) Uani 1 1 d . . . . .
H9A H 0.662564 0.143951 0.741088 0.093 Uiso 1 1 d R U . . .
H9B H 0.584627 0.084399 0.716908 0.093 Uiso 1 1 d R U . . .
O10 O 0.3150(5) 0.4870(5) 0.7737(4) 0.0334(12) Uani 1 1 d . . . . .
H10A H 0.323558 0.547712 0.716256 0.050 Uiso 1 1 d R U . . .
H10B H 0.227013 0.493501 0.802336 0.050 Uiso 1 1 d R U . . .
N1 N 0.2153(6) 0.2413(6) 0.5132(4) 0.0293(13) Uani 1 1 d . . . . .
N2 N 0.2052(6) 0.5590(5) 0.2635(4) 0.0264(13) Uani 1 1 d . . . . .
C1 C 0.2811(6) 0.1087(6) 0.7044(5) 0.0254(14) Uani 1 1 d . . . . .
C2 C 0.2876(8) 0.0386(7) 0.8034(6) 0.0316(16) Uani 1 1 d . . . . .
C3 C 0.2420(8) -0.0705(7) 0.8523(6) 0.0366(18) Uani 1 1 d . . . . .
H3 H 0.249066 -0.117218 0.917667 0.044 Uiso 1 1 calc R U . . .
C4 C 0.1867(8) -0.1092(7) 0.8041(6) 0.0393(19) Uani 1 1 d . . . . .
C5 C 0.1746(8) -0.0440(7) 0.7098(6) 0.0362(18) Uani 1 1 d . . . . .
H5 H 0.135621 -0.073321 0.678425 0.043 Uiso 1 1 calc R U . . .
C6 C 0.2203(7) 0.0666(6) 0.6600(6) 0.0276(15) Uani 1 1 d . . . . .
C7 C 0.1979(8) 0.1326(7) 0.5633(5) 0.0329(17) Uani 1 1 d . . . . .
H7 H 0.168150 0.093050 0.534311 0.040 Uiso 1 1 calc R U . . .
C8 C 0.1749(7) 0.3068(7) 0.4213(5) 0.0305(16) Uani 1 1 d . . . . .
H8C H 0.111032 0.266691 0.416238 0.037 Uiso 1 1 calc R U . . .
H8D H 0.253723 0.314300 0.362319 0.037 Uiso 1 1 calc R U . . .
C9 C 0.1093(7) 0.4269(7) 0.4289(5) 0.0309(16) Uani 1 1 d . . . . .
H9 H 0.023929 0.417647 0.483708 0.037 Uiso 1 1 calc R U . . .
C10 C 0.0790(7) 0.5169(7) 0.3325(5) 0.0315(17) Uani 1 1 d . . . . .
H10C H 0.041563 0.479594 0.302896 0.038 Uiso 1 1 calc R U . . .
H10D H 0.012711 0.583841 0.346387 0.038 Uiso 1 1 calc R U . . .
C11 C 0.2328(7) 0.5785(7) 0.1708(5) 0.0286(15) Uani 1 1 d . . . . .
H11 H 0.169996 0.564336 0.147238 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3553(7) 0.6214(7) 0.0987(5) 0.0285(15) Uani 1 1 d . . . . .
C13 C 0.3746(7) 0.6289(7) 0.0004(5) 0.0309(16) Uani 1 1 d . . . . .
H13 H 0.310419 0.605556 -0.015555 0.037 Uiso 1 1 calc R U . . .
C14 C 0.4860(7) 0.6699(6) -0.0719(5) 0.0259(14) Uani 1 1 d . . . . .
C15 C 0.5797(7) 0.7059(7) -0.0523(5) 0.0284(15) Uani 1 1 d . . . . .
H15 H 0.656111 0.734848 -0.103906 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5615(7) 0.6996(7) 0.0434(5) 0.0275(15) Uani 1 1 d . . . . .
C17 C 0.4478(7) 0.6592(6) 0.1207(5) 0.0256(14) Uani 1 1 d . . . . .
C18 C 0.4006(12) 0.0057(9) 0.9234(9) 0.063(3) Uani 1 1 d . . . . .
H18A H 0.448873 0.046821 0.941214 0.094 Uiso 1 1 calc R U . . .
H18B H 0.463359 -0.055362 0.899091 0.094 Uiso 1 1 calc R U . . .
H18C H 0.330754 -0.031139 0.982196 0.094 Uiso 1 1 calc R U . . .
C19 C 0.7656(8) 0.7772(9) -0.0065(5) 0.041(2) Uani 1 1 d . . . . .
H19A H 0.814392 0.713163 -0.032261 0.061 Uiso 1 1 calc R U . . .
H19B H 0.822954 0.797824 0.020246 0.061 Uiso 1 1 calc R U . . .
H19C H 0.740262 0.846383 -0.060583 0.061 Uiso 1 1 calc R U . . .
Cl1 Cl 0.47824(18) 0.66688(17) 0.58438(13) 0.0342(4) 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 Cu1 3.4989(4) . ?
Dy1 Cu2 3.4113(10) . ?
Dy1 Cu3 3.4844(10) 2_666 ?
Dy1 O1 2.601(5) . ?
Dy1 O2 2.336(4) . ?
Dy1 O4 2.357(5) 2_666 ?
Dy1 O5 2.544(5) 2_666 ?
Dy1 O6 2.397(5) . ?
Dy1 O7 2.462(5) 2_666 ?
Dy1 O8 2.376(4) . ?
Dy1 O9 2.380(6) . ?
Dy1 O10 2.400(5) . ?
Br1 C4 1.889(8) . ?
Br2 C14 1.908(7) . ?
Cu1 O6 1.969(4) 2_666 ?
Cu1 O6 1.969(4) . ?
Cu1 O7 1.950(5) . ?
Cu1 O7 1.950(5) 2_666 ?
Cu1 Cl1 2.7889(17) 2_666 ?
Cu1 Cl1 2.7889(17) . ?
Cu2 O2 1.959(5) . ?
Cu2 O3 1.960(5) . ?
Cu2 O6 1.950(4) . ?
Cu2 N1 1.917(6) . ?
Cu2 Cl1 2.6738(19) 2_666 ?
Cu3 O3 1.950(5) . ?
Cu3 O4 1.954(5) . ?
Cu3 O7 1.970(4) . ?
Cu3 N2 1.918(6) . ?
O1 C2 1.384(9) . ?
O1 C18 1.456(10) . ?
O2 C1 1.345(8) . ?
O3 C9 1.448(8) . ?
O4 C17 1.347(8) . ?
O5 C16 1.390(8) . ?
O5 C19 1.455(8) . ?
O8 H8A 0.9328 . ?
O8 H8B 0.9319 . ?
O9 H9A 0.9302 . ?
O9 H9B 0.9304 . ?
O10 H10A 0.8922 . ?
O10 H10B 0.8916 . ?
N1 C7 1.288(10) . ?
N1 C8 1.461(9) . ?
N2 C10 1.471(9) . ?
N2 C11 1.271(9) . ?
C1 C2 1.425(11) . ?
C1 C6 1.393(10) . ?
C2 C3 1.390(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.369(12) . ?
C4 C5 1.370(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.408(11) . ?
C6 C7 1.441(11) . ?
C7 H7 0.9500 . ?
C8 H8C 0.9900 . ?
C8 H8D 0.9900 . ?
C8 C9 1.515(11) . ?
C9 H9 1.0000 . ?
C9 C10 1.530(11) . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C11 H11 0.9500 . ?
C11 C12 1.456(10) . ?
C12 C13 1.408(10) . ?
C12 C17 1.392(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.364(10) . ?
C14 C15 1.366(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(9) . ?
C16 C17 1.408(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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
Cu2 Dy1 Cu1 54.448(18) . . ?
Cu2 Dy1 Cu3 112.34(3) . 2_666 ?
Cu3 Dy1 Cu1 59.884(18) 2_666 . ?
O1 Dy1 Cu1 142.94(11) . . ?
O1 Dy1 Cu2 96.04(11) . . ?
O1 Dy1 Cu3 131.21(12) . 2_666 ?
O2 Dy1 Cu1 82.52(12) . . ?
O2 Dy1 Cu2 33.72(12) . . ?
O2 Dy1 Cu3 127.79(11) . 2_666 ?
O2 Dy1 O1 63.39(16) . . ?
O2 Dy1 O4 150.70(18) . 2_666 ?
O2 Dy1 O5 130.11(16) . 2_666 ?
O2 Dy1 O6 67.59(16) . . ?
O2 Dy1 O7 96.33(15) . 2_666 ?
O2 Dy1 O8 74.53(16) . . ?
O2 Dy1 O9 80.1(2) . . ?
O2 Dy1 O10 132.95(18) . . ?
O4 Dy1 Cu1 91.03(12) 2_666 . ?
O4 Dy1 Cu2 144.63(11) 2_666 . ?
O4 Dy1 Cu3 32.32(11) 2_666 2_666 ?
O4 Dy1 O1 111.29(17) 2_666 . ?
O4 Dy1 O5 63.82(15) 2_666 2_666 ?
O4 Dy1 O6 118.62(16) 2_666 . ?
O4 Dy1 O7 65.44(15) 2_666 2_666 ?
O4 Dy1 O8 133.48(17) 2_666 . ?
O4 Dy1 O9 72.4(2) 2_666 . ?
O4 Dy1 O10 73.19(19) 2_666 . ?
O5 Dy1 Cu1 146.70(12) 2_666 . ?
O5 Dy1 Cu2 150.41(11) 2_666 . ?
O5 Dy1 Cu3 95.88(11) 2_666 2_666 ?
O5 Dy1 O1 69.91(16) 2_666 . ?
O6 Dy1 Cu1 32.73(10) . . ?
O6 Dy1 Cu2 33.87(11) . . ?
O6 Dy1 Cu3 90.69(10) . 2_666 ?
O6 Dy1 O1 128.79(15) . . ?
O6 Dy1 O5 143.60(17) . 2_666 ?
O6 Dy1 O7 65.31(16) . 2_666 ?
O6 Dy1 O10 74.78(17) . . ?
O7 Dy1 Cu1 32.69(11) 2_666 . ?
O7 Dy1 Cu2 79.60(11) 2_666 . ?
O7 Dy1 Cu3 33.42(10) 2_666 2_666 ?
O7 Dy1 O1 132.94(17) 2_666 . ?
O7 Dy1 O5 129.23(15) 2_666 2_666 ?
O8 Dy1 Cu1 112.98(12) . . ?
O8 Dy1 Cu2 74.80(12) . . ?
O8 Dy1 Cu3 150.70(12) . 2_666 ?
O8 Dy1 O1 73.11(17) . . ?
O8 Dy1 O5 76.18(16) . 2_666 ?
O8 Dy1 O6 80.70(16) . . ?
O8 Dy1 O7 145.56(17) . 2_666 ?
O8 Dy1 O9 137.0(2) . . ?
O8 Dy1 O10 72.40(17) . . ?
O9 Dy1 Cu1 97.19(18) . . ?
O9 Dy1 Cu2 101.8(2) . . ?
O9 Dy1 Cu3 71.15(15) . 2_666 ?
O9 Dy1 O1 64.5(2) . . ?
O9 Dy1 O5 95.4(2) . 2_666 ?
O9 Dy1 O6 120.5(2) . . ?
O9 Dy1 O7 70.6(2) . 2_666 ?
O9 Dy1 O10 145.4(2) . . ?
O10 Dy1 Cu1 80.66(13) . . ?
O10 Dy1 Cu2 104.54(13) . . ?
O10 Dy1 Cu3 78.31(12) . 2_666 ?
O10 Dy1 O1 133.05(17) . . ?
O10 Dy1 O5 71.64(18) . 2_666 ?
O10 Dy1 O7 92.55(17) . 2_666 ?
Dy1 Cu1 Dy1 180.0 2_666 . ?
O6 Cu1 Dy1 138.85(14) . 2_666 ?
O6 Cu1 Dy1 41.15(14) . . ?
O6 Cu1 Dy1 138.85(14) 2_666 . ?
O6 Cu1 Dy1 41.15(14) 2_666 2_666 ?
O6 Cu1 O6 180.0 2_666 . ?
O6 Cu1 Cl1 87.93(13) 2_666 . ?
O6 Cu1 Cl1 92.07(13) 2_666 2_666 ?
O6 Cu1 Cl1 87.93(13) . 2_666 ?
O6 Cu1 Cl1 92.07(13) . . ?
O7 Cu1 Dy1 42.99(13) . 2_666 ?
O7 Cu1 Dy1 42.99(13) 2_666 . ?
O7 Cu1 Dy1 137.01(13) 2_666 2_666 ?
O7 Cu1 Dy1 137.01(13) . . ?
O7 Cu1 O6 96.01(19) . . ?
O7 Cu1 O6 83.99(19) 2_666 . ?
O7 Cu1 O6 83.99(19) . 2_666 ?
O7 Cu1 O6 96.01(19) 2_666 2_666 ?
O7 Cu1 O7 180.0(2) 2_666 . ?
O7 Cu1 Cl1 92.43(14) 2_666 2_666 ?
O7 Cu1 Cl1 92.43(14) . . ?
O7 Cu1 Cl1 87.57(14) . 2_666 ?
O7 Cu1 Cl1 87.57(14) 2_666 . ?
Cl1 Cu1 Dy1 92.98(4) 2_666 . ?
Cl1 Cu1 Dy1 92.98(4) . 2_666 ?
Cl1 Cu1 Dy1 87.02(4) . . ?
Cl1 Cu1 Dy1 87.02(4) 2_666 2_666 ?
Cl1 Cu1 Cl1 180.00(6) 2_666 . ?
O2 Cu2 Dy1 41.45(13) . . ?
O2 Cu2 O3 167.85(19) . . ?
O2 Cu2 Cl1 98.17(15) . 2_666 ?
O3 Cu2 Dy1 136.87(14) . . ?
O3 Cu2 Cl1 93.98(14) . 2_666 ?
O6 Cu2 Dy1 43.22(14) . . ?
O6 Cu2 O2 84.67(19) . . ?
O6 Cu2 O3 95.1(2) . . ?
O6 Cu2 Cl1 91.67(14) . 2_666 ?
N1 Cu2 Dy1 134.4(2) . . ?
N1 Cu2 O2 93.3(2) . . ?
N1 Cu2 O3 85.7(2) . . ?
N1 Cu2 O6 173.9(2) . . ?
N1 Cu2 Cl1 94.34(18) . 2_666 ?
Cl1 Cu2 Dy1 97.08(5) 2_666 . ?
O3 Cu3 Dy1 140.14(14) . 2_666 ?
O3 Cu3 O4 169.6(2) . . ?
O3 Cu3 O7 99.32(19) . . ?
O4 Cu3 Dy1 40.16(13) . 2_666 ?
O4 Cu3 O7 83.25(19) . . ?
O7 Cu3 Dy1 43.50(13) . 2_666 ?
N2 Cu3 Dy1 132.61(17) . 2_666 ?
N2 Cu3 O3 85.5(2) . . ?
N2 Cu3 O4 92.5(2) . . ?
N2 Cu3 O7 174.3(2) . . ?
C2 O1 Dy1 117.5(4) . . ?
C2 O1 C18 114.2(6) . . ?
C18 O1 Dy1 124.5(5) . . ?
Cu2 O2 Dy1 104.8(2) . . ?
C1 O2 Dy1 127.3(4) . . ?
C1 O2 Cu2 123.4(4) . . ?
Cu3 O3 Cu2 120.1(2) . . ?
C9 O3 Cu2 108.1(4) . . ?
C9 O3 Cu3 112.3(4) . . ?
Cu3 O4 Dy1 107.5(2) . 2_666 ?
C17 O4 Dy1 125.0(4) . 2_666 ?
C17 O4 Cu3 124.9(4) . . ?
C16 O5 Dy1 118.3(4) . 2_666 ?
C16 O5 C19 114.1(5) . . ?
C19 O5 Dy1 126.2(4) . 2_666 ?
Cu1 O6 Dy1 106.1(2) . . ?
Cu2 O6 Dy1 102.9(2) . . ?
Cu2 O6 Cu1 107.6(2) . . ?
Cu1 O7 Dy1 104.3(2) . 2_666 ?
Cu1 O7 Cu3 125.5(3) . . ?
Cu3 O7 Dy1 103.09(19) . 2_666 ?
Dy1 O8 H8A 128.1 . . ?
Dy1 O8 H8B 127.5 . . ?
H8A O8 H8B 104.5 . . ?
Dy1 O9 H9A 127.9 . . ?
Dy1 O9 H9B 127.7 . . ?
H9A O9 H9B 104.4 . . ?
Dy1 O10 H10A 110.3 . . ?
Dy1 O10 H10B 110.7 . . ?
H10A O10 H10B 103.5 . . ?
C7 N1 Cu2 127.3(5) . . ?
C7 N1 C8 121.7(6) . . ?
C8 N1 Cu2 110.8(5) . . ?
C10 N2 Cu3 110.1(4) . . ?
C11 N2 Cu3 128.7(5) . . ?
C11 N2 C10 121.2(6) . . ?
O2 C1 C2 117.0(6) . . ?
O2 C1 C6 125.6(7) . . ?
C6 C1 C2 117.4(6) . . ?
O1 C2 C1 114.2(6) . . ?
O1 C2 C3 124.2(7) . . ?
C3 C2 C1 121.6(7) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.6(8) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 Br1 119.1(6) . . ?
C3 C4 C5 122.3(8) . . ?
C5 C4 Br1 118.5(6) . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(7) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 120.6(7) . . ?
C1 C6 C7 123.1(7) . . ?
C5 C6 C7 116.2(6) . . ?
N1 C7 C6 124.9(6) . . ?
N1 C7 H7 117.6 . . ?
C6 C7 H7 117.6 . . ?
N1 C8 H8C 110.8 . . ?
N1 C8 H8D 110.8 . . ?
N1 C8 C9 104.8(6) . . ?
H8C C8 H8D 108.9 . . ?
C9 C8 H8C 110.8 . . ?
C9 C8 H8D 110.8 . . ?
O3 C9 C8 108.5(6) . . ?
O3 C9 H9 109.0 . . ?
O3 C9 C10 107.9(6) . . ?
C8 C9 H9 109.0 . . ?
C8 C9 C10 113.5(6) . . ?
C10 C9 H9 109.0 . . ?
N2 C10 C9 107.7(6) . . ?
N2 C10 H10C 110.2 . . ?
N2 C10 H10D 110.2 . . ?
C9 C10 H10C 110.2 . . ?
C9 C10 H10D 110.2 . . ?
H10C C10 H10D 108.5 . . ?
N2 C11 H11 118.1 . . ?
N2 C11 C12 123.7(6) . . ?
C12 C11 H11 118.1 . . ?
C13 C12 C11 116.1(6) . . ?
C17 C12 C11 124.0(6) . . ?
C17 C12 C13 119.8(6) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(6) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 Br2 118.1(5) . . ?
C13 C14 C15 121.9(6) . . ?
C15 C14 Br2 119.9(5) . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.0(6) . . ?
C16 C15 H15 120.5 . . ?
O5 C16 C17 113.7(6) . . ?
C15 C16 O5 124.6(6) . . ?
C15 C16 C17 121.6(6) . . ?
O4 C17 C12 124.3(6) . . ?
O4 C17 C16 117.7(6) . . ?
C12 C17 C16 118.0(6) . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Cu1 Cl1 Cu3 68.01(4) . 2_666 ?
Cu2 Cl1 Cu1 70.71(5) 2_666 . ?
Cu2 Cl1 Cu3 66.88(5) 2_666 2_666 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C2 C1 4.6(8) . . . . ?
Dy1 O1 C2 C3 -174.1(6) . . . . ?
Dy1 O2 C1 C2 -8.5(9) . . . . ?
Dy1 O2 C1 C6 168.0(5) . . . . ?
Dy1 O4 C17 C12 171.1(6) 2_666 . . . ?
Dy1 O4 C17 C16 -8.1(9) 2_666 . . . ?
Dy1 O5 C16 C15 -173.3(6) 2_666 . . . ?
Dy1 O5 C16 C17 10.9(8) 2_666 . . . ?
Br1 C4 C5 C6 177.4(6) . . . . ?
Br2 C14 C15 C16 178.7(6) . . . . ?
Cu2 O2 C1 C2 -161.0(5) . . . . ?
Cu2 O2 C1 C6 15.5(9) . . . . ?
Cu2 O3 C9 C8 -39.0(6) . . . . ?
Cu2 O3 C9 C10 -162.3(4) . . . . ?
Cu2 N1 C7 C6 3.3(11) . . . . ?
Cu2 N1 C8 C9 -39.2(6) . . . . ?
Cu3 O3 C9 C8 95.8(5) . . . . ?
Cu3 O3 C9 C10 -27.5(7) . . . . ?
Cu3 O4 C17 C12 11.7(10) . . . . ?
Cu3 O4 C17 C16 -167.5(5) . . . . ?
Cu3 N2 C10 C9 -39.3(7) . . . . ?
Cu3 N2 C11 C12 0.2(11) . . . . ?
O1 C2 C3 C4 176.9(7) . . . . ?
O2 C1 C2 O1 1.6(9) . . . . ?
O2 C1 C2 C3 -179.7(7) . . . . ?
O2 C1 C6 C5 180.0(6) . . . . ?
O2 C1 C6 C7 -1.4(11) . . . . ?
O3 C9 C10 N2 42.9(7) . . . . ?
O5 C16 C17 O4 -2.6(10) . . . . ?
O5 C16 C17 C12 178.2(7) . . . . ?
N1 C8 C9 O3 51.0(7) . . . . ?
N1 C8 C9 C10 170.9(6) . . . . ?
N2 C11 C12 C13 175.0(7) . . . . ?
N2 C11 C12 C17 -8.1(12) . . . . ?
C1 C2 C3 C4 -1.7(12) . . . . ?
C1 C6 C7 N1 -9.1(12) . . . . ?
C2 C1 C6 C5 -3.5(10) . . . . ?
C2 C1 C6 C7 175.1(7) . . . . ?
C2 C3 C4 Br1 -177.5(6) . . . . ?
C2 C3 C4 C5 -0.2(13) . . . . ?
C3 C4 C5 C6 0.1(12) . . . . ?
C4 C5 C6 C1 1.8(11) . . . . ?
C4 C5 C6 C7 -176.9(7) . . . . ?
C5 C6 C7 N1 169.6(7) . . . . ?
C6 C1 C2 O1 -175.2(6) . . . . ?
C6 C1 C2 C3 3.5(11) . . . . ?
C7 N1 C8 C9 137.1(7) . . . . ?
C8 N1 C7 C6 -172.3(7) . . . . ?
C8 C9 C10 N2 -77.3(7) . . . . ?
C10 N2 C11 C12 179.3(7) . . . . ?
C11 N2 C10 C9 141.4(7) . . . . ?
C11 C12 C13 C14 179.0(7) . . . . ?
C11 C12 C17 O4 1.5(12) . . . . ?
C11 C12 C17 C16 -179.4(7) . . . . ?
C12 C13 C14 Br2 -179.1(6) . . . . ?
C12 C13 C14 C15 -0.9(12) . . . . ?
C13 C12 C17 O4 178.3(7) . . . . ?
C13 C12 C17 C16 -2.5(11) . . . . ?
C13 C14 C15 C16 0.6(12) . . . . ?
C14 C15 C16 O5 -176.7(7) . . . . ?
C14 C15 C16 C17 -1.2(12) . . . . ?
C15 C16 C17 O4 -178.6(7) . . . . ?
C15 C16 C17 C12 2.2(11) . . . . ?
C17 C12 C13 C14 1.9(12) . . . . ?
C18 O1 C2 C1 -154.4(8) . . . . ?
C18 O1 C2 C3 27.0(11) . . . . ?
C19 O5 C16 C15 -6.0(11) . . . . ?
C19 O5 C16 C17 178.1(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 181 electrons were 
found in a volume of 564Å³ in 1 void per unit cell. 
This is consistent with the presence of 
18[H2O] per Asymmetric Unit 
which account for 180 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.452 0.982 -0.212 564.0 181.0 '18 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_rmdy3               
;
PROBLEM: D-H Bond Without Acceptor  O8       --H8A      .     Please Check 
RESPONSE: The crystal structure contain disordered solvent water molecules.
The disordered solvent molecules have been removed. 
The model structure has been refined using solvent-mask utility in Olex2.
;
# end Validation Reply Form
