# 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_H4L
_database_code_depnum_ccdc_archive 'CCDC 2226682'
loop_
_audit_author_name
_audit_author_address
'Antonio Rodriguez-Dieguez'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2022-12-15 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3


_chemical_name_systematic        H4L
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H64 N4 O8'
_chemical_formula_sum            'C46 H64 N4 O8'
_chemical_formula_weight         801.01

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'

_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                   7.7203(4)
_cell_length_b                   11.3727(5)
_cell_length_c                   12.6080(6)
_cell_angle_alpha                91.3198(17)
_cell_angle_beta                 103.0343(16)
_cell_angle_gamma                100.5413(18)
_cell_volume                     1057.88(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27782
_cell_measurement_theta_min      2.385
_cell_measurement_theta_max      28.757

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    none
_exptl_crystal_F_000             432
_exptl_transmission_factor_min   0.000
_exptl_transmission_factor_max   0.000
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            27782
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.385
_diffrn_reflns_theta_max         28.757
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5476
_reflns_number_gt                4032
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0527P)²+0.8027P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5476
_refine_ls_number_parameters     266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1347
_refine_ls_wR_factor_gt          0.1226
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.007
_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
C1 C 0.5492(2) 0.28647(15) 0.24208(13) 0.0128(3) Uani 1 1 d . . . . .
C2 C 0.4933(2) 0.26044(15) 0.33935(13) 0.0134(3) Uani 1 1 d . . . . .
C3 C 0.4381(2) 0.14156(16) 0.36052(14) 0.0152(3) Uani 1 1 d . . . . .
H12 H 0.398562 0.124592 0.423900 0.018 Uiso 1 1 calc R U . . .
C4 C 0.4411(2) 0.04744(15) 0.28854(14) 0.0162(3) Uani 1 1 d . . . . .
C5 C 0.4996(2) 0.07468(15) 0.19402(14) 0.0156(3) Uani 1 1 d . . . . .
H15 H 0.504633 0.012601 0.146159 0.019 Uiso 1 1 calc R U . . .
C6 C 0.5512(2) 0.19315(15) 0.16920(13) 0.0133(3) Uani 1 1 d . . . . .
C7 C 0.6040(2) 0.22151(15) 0.06268(13) 0.0152(3) Uani 1 1 d . . . . .
H23A H 0.621452 0.148602 0.028584 0.018 Uiso 1 1 calc R U . . .
H23B H 0.505436 0.249202 0.014021 0.018 Uiso 1 1 calc R U . . .
C8 C 1.0758(2) 0.73152(14) -0.14349(13) 0.0130(3) Uani 1 1 d . . . . .
H18A H 1.104882 0.752870 -0.212344 0.016 Uiso 1 1 calc R U . . .
H18B H 1.063026 0.804208 -0.106697 0.016 Uiso 1 1 calc R U . . .
C9 C 0.8933(2) 0.64437(14) -0.16756(13) 0.0129(3) Uani 1 1 d . . . . .
H22A H 0.844020 0.644155 -0.103240 0.015 Uiso 1 1 calc R U . . .
H22B H 0.810289 0.673733 -0.225957 0.015 Uiso 1 1 calc R U . . .
C10 C 0.9520(2) 0.51192(15) -0.30502(13) 0.0129(3) Uani 1 1 d . . . . .
H21A H 1.053765 0.575859 -0.305797 0.015 Uiso 1 1 calc R U . . .
H21B H 0.851220 0.522229 -0.363469 0.015 Uiso 1 1 calc R U . . .
C11 C 1.0029(2) 0.39221(15) -0.32438(13) 0.0124(3) Uani 1 1 d . . . . .
C12 C 0.9483(2) 0.33156(15) -0.42727(13) 0.0147(3) Uani 1 1 d . . . . .
H1A H 0.875516 0.363893 -0.483737 0.018 Uiso 1 1 calc R U . . .
C13 C 1.0000(2) 0.22373(16) -0.44766(14) 0.0176(4) Uani 1 1 d . . . . .
C14 C 1.1058(2) 0.17555(16) -0.36141(14) 0.0175(4) Uani 1 1 d . . . . .
H24 H 1.141530 0.103622 -0.373548 0.021 Uiso 1 1 calc R U . . .
C15 C 1.1585(2) 0.23280(15) -0.25802(14) 0.0147(3) Uani 1 1 d . . . . .
C16 C 1.1093(2) 0.34206(15) -0.23851(13) 0.0125(3) Uani 1 1 d . . . . .
C17 C 0.4435(3) 0.33545(17) 0.50571(15) 0.0238(4) Uani 1 1 d . . . . .
H26A H 0.321571 0.290608 0.490208 0.036 Uiso 1 1 calc R U . . .
H26B H 0.449687 0.410152 0.544745 0.036 Uiso 1 1 calc R U . . .
H26C H 0.523172 0.290217 0.549344 0.036 Uiso 1 1 calc R U . . .
C18 C 1.1562(3) 0.1175(2) -0.10678(18) 0.0321(5) Uani 1 1 d . . . . .
H28A H 1.099509 0.171914 -0.073466 0.048 Uiso 1 1 calc R U . . .
H28B H 1.232778 0.081770 -0.051046 0.048 Uiso 1 1 calc R U . . .
H28C H 1.064772 0.055847 -0.150772 0.048 Uiso 1 1 calc R U . . .
C19 C 0.8059(2) 0.34309(15) -0.03102(13) 0.0131(3) Uani 1 1 d . . . . .
H16A H 0.801378 0.269129 -0.072336 0.016 Uiso 1 1 calc R U . . .
H16B H 0.927593 0.389969 -0.020195 0.016 Uiso 1 1 calc R U . . .
C20 C 0.6735(2) 0.41252(15) -0.09842(13) 0.0136(3) Uani 1 1 d . . . . .
H3A1 H 0.676577 0.486722 -0.057908 0.016 Uiso 1 1 calc R U . . .
H3A2 H 0.551540 0.365563 -0.111601 0.016 Uiso 1 1 calc R U . . .
C21 C 0.7214(2) 0.44075(15) -0.20746(13) 0.0119(3) Uani 1 1 d . . . . .
H14A H 0.719230 0.365902 -0.246651 0.014 Uiso 1 1 calc R U . . .
H14B H 0.628365 0.478439 -0.250467 0.014 Uiso 1 1 calc R U . . .
C22 C 0.3833(3) -0.08116(16) 0.31340(16) 0.0238(4) Uani 1 1 d . . . . .
H29A H 0.393621 -0.085480 0.390468 0.036 Uiso 1 1 calc R U . . .
H29B H 0.459722 -0.129359 0.290349 0.036 Uiso 1 1 calc R U . . .
H29C H 0.259740 -0.110372 0.275180 0.036 Uiso 1 1 calc R U . . .
C23 C 0.9399(3) 0.15990(19) -0.55969(16) 0.0320(5) Uani 1 1 d . . . . .
H27A H 1.039845 0.131051 -0.577629 0.048 Uiso 1 1 calc R U . . .
H27B H 0.898907 0.214484 -0.612285 0.048 Uiso 1 1 calc R U . . .
H27C H 0.842804 0.093499 -0.560518 0.048 Uiso 1 1 calc R U . . .
N1 N 0.77124(18) 0.31361(12) 0.07640(11) 0.0116(3) Uani 1 1 d . . . . .
N2 N 0.90065(19) 0.52008(12) -0.19892(11) 0.0111(3) Uani 1 1 d . . . . .
O1 O 0.59821(17) 0.40424(10) 0.22331(10) 0.0173(3) Uani 1 1 d . . . . .
H3 H 0.627038 0.409086 0.164592 0.026 Uiso 1 1 calc R U . . .
O2 O 0.49742(17) 0.35838(11) 0.40562(10) 0.0174(3) Uani 1 1 d . . . . .
O3 O 1.16628(16) 0.39720(11) -0.13605(9) 0.0149(3) Uani 1 1 d . . . . .
H4 H 1.128739 0.460074 -0.135162 0.022 Uiso 1 1 calc R U . . .
O4 O 1.26242(17) 0.18108(11) -0.17362(10) 0.0187(3) 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
C1 O1 1.365(2) . ?
C1 C6 1.392(2) . ?
C1 C2 1.410(2) . ?
C2 O2 1.368(2) . ?
C2 C3 1.392(2) . ?
C3 C4 1.394(2) . ?
C4 C5 1.389(2) . ?
C4 C22 1.511(2) . ?
C5 C6 1.397(2) . ?
C6 C7 1.514(2) . ?
C7 N1 1.480(2) . ?
C8 N1 1.472(2) 2_765 ?
C8 C9 1.530(2) . ?
C9 N2 1.474(2) . ?
C10 N2 1.484(2) . ?
C10 C11 1.514(2) . ?
C11 C12 1.394(2) . ?
C11 C16 1.404(2) . ?
C12 C13 1.393(2) . ?
C13 C14 1.393(3) . ?
C13 C23 1.507(2) . ?
C14 C15 1.383(2) . ?
C15 O4 1.392(2) . ?
C15 C16 1.396(2) . ?
C16 O3 1.3642(19) . ?
C17 O2 1.430(2) . ?
C18 O4 1.424(2) . ?
C19 N1 1.473(2) . ?
C19 C20 1.525(2) . ?
C20 C21 1.528(2) . ?
C21 N2 1.488(2) . ?

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 C1 C6 122.71(14) . . ?
O1 C1 C2 117.59(14) . . ?
C6 C1 C2 119.70(15) . . ?
O2 C2 C3 125.45(15) . . ?
O2 C2 C1 115.08(15) . . ?
C3 C2 C1 119.46(15) . . ?
C2 C3 C4 121.28(15) . . ?
C5 C4 C3 118.48(16) . . ?
C5 C4 C22 120.87(16) . . ?
C3 C4 C22 120.65(16) . . ?
C4 C5 C6 121.52(16) . . ?
C1 C6 C5 119.53(15) . . ?
C1 C6 C7 119.54(15) . . ?
C5 C6 C7 120.91(15) . . ?
N1 C7 C6 113.24(13) . . ?
N1 C8 C9 115.38(13) 2_765 . ?
N2 C9 C8 114.80(13) . . ?
N2 C10 C11 111.19(13) . . ?
C12 C11 C16 119.20(15) . . ?
C12 C11 C10 120.86(15) . . ?
C16 C11 C10 119.94(14) . . ?
C13 C12 C11 121.64(16) . . ?
C12 C13 C14 118.26(15) . . ?
C12 C13 C23 120.75(17) . . ?
C14 C13 C23 120.98(16) . . ?
C15 C14 C13 121.17(16) . . ?
C14 C15 O4 119.47(15) . . ?
C14 C15 C16 120.33(16) . . ?
O4 C15 C16 120.19(15) . . ?
O3 C16 C15 118.84(15) . . ?
O3 C16 C11 121.78(14) . . ?
C15 C16 C11 119.37(14) . . ?
N1 C19 C20 114.64(13) . . ?
C19 C20 C21 111.02(13) . . ?
N2 C21 C20 114.94(13) . . ?
C8 N1 C19 110.57(13) 2_765 . ?
C8 N1 C7 109.25(13) 2_765 . ?
C19 N1 C7 110.05(12) . . ?
C9 N2 C10 111.30(13) . . ?
C9 N2 C21 110.19(12) . . ?
C10 N2 C21 108.90(12) . . ?
C2 O2 C17 116.68(13) . . ?
C15 O4 C18 112.42(14) . . ?

_refine_diff_density_max         0.400
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_Compound2
_database_code_depnum_ccdc_archive 'CCDC 2226683'
loop_
_audit_author_name
_audit_author_address
'Antonio Rodriguez-Dieguez'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2022-12-15 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2016/6


_chemical_name_systematic        Compound2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C96 H128 Dy2 N10 O26 Zn2, 2 (N O3), 6 (C H4 O), 2 (H2 O)'
_chemical_formula_sum            'C102 H156 Dy2 N12 O40 Zn2'
_chemical_formula_weight         2646.12

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'
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'
Zn Zn -1.5491 0.6778 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           32
_space_group_name_H-M_alt        'P b a 2'
_space_group_name_Hall           'P 2 -2ab'

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

_cell_length_a                   20.89300(10)
_cell_length_b                   22.74300(10)
_cell_length_c                   12.2250(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5808.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    51590
_cell_measurement_theta_min      3.887
_cell_measurement_theta_max      74.494

# SQUEEZE RESULTS (Version =  31017)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 -0.061 556 151 ' '
2 0.500 1.000 -0.061 556 151 ' '
3 0.000 0.000 0.613 24 1 ' '
4 0.500 0.500 0.613 24 1 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 1 0 2.872
0 0 1 3.616
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL shelx     P b a 2      R = 0.12
CELL   20.8930   22.7430   12.2250     90.00     90.00     90.00
SPGR Pba2
# Solvent Accessible Volume =      1159
# Electrons Found in S.A.V. =       303
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.814 0.346 0.948 !       5.34 eA-3
C102 0.365 0.431 0.033 !       4.84 eA-3
C103 0.320 0.076 0.793 !       4.83 eA-3
C104 0.267 0.468 0.894 !       4.61 eA-3
C105 0.637 0.836 0.011 !       3.80 eA-3
C106 0.302 0.975 0.924 !       3.41 eA-3
C107 0.770 0.563 0.859 !       3.39 eA-3
C108 0.580 0.906 0.813 !       3.29 eA-3
C109 0.876 0.602 0.018 !       3.29 eA-3
C110 0.500 1.001 0.984 !       2.68 eA-3
C111 0.996 0.423 0.984 !       2.05 eA-3
Q112 0.404 0.641 0.453 !       1.50 eA-3
C113 0.031 0.433 0.921 !       1.36 eA-3
Q114 0.664 0.309 0.485 !       1.16 eA-3
C115 0.635 0.079 0.920 !       1.11 eA-3
C116 0.074 0.375 0.920 !       1.07 eA-3
C117 0.836 0.593 0.969 !       1.02 eA-3
Q118 0.122 0.876 0.112 !       1.01 eA-3
C119 0.457 0.117 0.906 !       0.99 eA-3
Q120 0.057 0.813 0.580 !       0.98 eA-3
C121 0.753 0.587 0.934 !       0.97 eA-3
Q122 0.278 0.810 0.548 !       0.94 eA-3
Q123 0.309 0.423 0.986 !       0.92 eA-3
Q124 0.403 0.644 0.610 !       0.91 eA-3
Q125 0.798 0.586 0.792 !       0.89 eA-3
Q126 0.661 0.664 0.465 !       0.88 eA-3
Q127 0.036 0.412 0.093 !       0.87 eA-3
C128 0.391 0.986 0.966 !       0.86 eA-3
Q129 0.488 0.359 0.529 !       0.85 eA-3
Q130 0.330 0.677 0.596 !       0.84 eA-3
Q131 0.918 0.547 0.906 !       0.82 eA-3
Q132 0.786 0.133 0.887 !       0.82 eA-3
Q133 0.344 0.886 0.862 !       0.81 eA-3
C134 0.942 0.490 0.005 !       0.81 eA-3
C135 0.289 0.119 0.889 !       0.81 eA-3
Q136 0.536 0.342 0.592 !       0.80 eA-3
Q137 0.266 0.444 0.015 !       0.79 eA-3
Q138 0.848 0.648 0.062 !       0.79 eA-3
C139 0.591 0.878 0.878 !       0.79 eA-3
Q140 0.703 0.661 0.452 !       0.79 eA-3
Q141 0.345 0.961 0.075 !       0.77 eA-3
Q142 0.140 0.789 0.656 !       0.77 eA-3
Q143 0.484 0.924 0.826 !       0.76 eA-3
Q144 0.621 0.133 0.122 !       0.74 eA-3
Q145 0.758 0.859 0.856 !       0.73 eA-3
C146 0.280 0.445 0.981 !       0.73 eA-3
C147 0.133 0.533 0.980 !       0.73 eA-3
Q148 0.613 0.937 0.750 !       0.72 eA-3
C149 0.312 0.020 0.844 !       0.72 eA-3
Q150 0.128 0.423 0.089 !       0.70 eA-3
Q151 0.244 0.384-0.002 !       0.70 eA-3
C152 0.272 0.916 0.785 !       0.70 eA-3
Q153 0.819 0.401 0.970 !       0.70 eA-3
C154 0.750 0.611 0.869 !       0.69 eA-3
Q155 0.488 0.634 0.441 !       0.69 eA-3
Q156 0.832 0.685 0.531 !       0.69 eA-3
Q157 0.264 0.873 0.923 !       0.68 eA-3
Q158 0.498 0.671 0.592 !       0.68 eA-3
Q159 0.162 0.423 0.077 !       0.68 eA-3
C160 0.495 0.140 0.845 !       0.68 eA-3
Q161 0.081 0.984 0.550 !       0.68 eA-3
Q162 0.477 0.268 0.530 !       0.68 eA-3
Q163 0.514 0.134 0.939 !       0.67 eA-3
Q164 0.008 0.647 0.013 !       0.66 eA-3
Q165 0.751 0.469 0.749 !       0.66 eA-3
Q166 0.027 0.581 0.828 !       0.65 eA-3
Q167 0.206 0.952 0.813 !       0.65 eA-3
Q168 0.902 0.283 0.468 !       0.65 eA-3
Q169 0.440 0.574 0.558 !       0.65 eA-3
C170 0.077 0.589 0.923 !       0.64 eA-3
Q171 0.505 0.878 0.152 !       0.64 eA-3
Q172 0.387 0.819 0.061 !       0.64 eA-3
C173 0.993 0.609 0.861 !       0.64 eA-3
Q174 0.050 0.180 0.482 !       0.64 eA-3
Q175 0.418 0.885 0.831 !       0.63 eA-3
Q176 0.280 0.523 0.001 !       0.63 eA-3
Q177 0.857 0.514 0.011 !       0.61 eA-3
Q178 0.962 0.544 0.094 !       0.61 eA-3
C179 0.933 0.539 0.001 !       0.61 eA-3
C180 1.000 0.504 0.890 !       0.60 eA-3
C181 0.263 0.518 0.821 !       0.60 eA-3
Q182 0.596 0.276 0.608 !       0.60 eA-3
Q183 0.468 0.708 0.408 !       0.60 eA-3
Q184 0.450 0.472 0.465 !       0.60 eA-3
C185 0.095 0.620 0.049 !       0.59 eA-3
C186 0.135 0.446-0.001 !       0.59 eA-3
Q187 0.380 0.965 0.864 !       0.59 eA-3
C188 0.272 1.002 0.808 !       0.59 eA-3
Q189 0.994 0.751 0.595 !       0.59 eA-3
Q190 0.440 0.548 0.545 !       0.58 eA-3
Q191 0.226 0.521 0.018 !       0.58 eA-3
Q192 0.571 0.808 0.127 !       0.58 eA-3
Q193 0.820 0.512 0.784 !       0.58 eA-3
Q194 0.981 0.010 0.496 !       0.58 eA-3
C195 0.647 0.815 0.110 !       0.58 eA-3
Q196 0.858 0.139 0.580 !       0.58 eA-3
Q197 0.596 0.398 0.676 !       0.58 eA-3
Q198 0.155 0.453 0.814 !       0.58 eA-3
Q199 0.585 0.007 0.062 !       0.58 eA-3
;
_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    none
_exptl_crystal_F_000             2728
_exptl_transmission_factor_min   0.000
_exptl_transmission_factor_max   0.000
_exptl_absorpt_coefficient_mu    7.970
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.50287
_exptl_absorpt_correction_T_max  1.00000


_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'micro-focus sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            51590
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.887
_diffrn_reflns_theta_max         74.494
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_point_group_measured_fraction_full 0.942
_reflns_number_total             11050
_reflns_number_gt                10714
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0238P)²+9.0151P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.709(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11050
_refine_ls_number_parameters     659
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0898
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.086
_refine_ls_shift/su_mean         0.001

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 0.94475(2) 0.18439(2) 0.52885(4) 0.01422(8) Uani 1 1 d . . . . .
Zn1 Zn 1.09663(3) 0.14225(3) 0.48330(7) 0.01378(15) Uani 1 1 d . . . . .
C1 C 1.0336(3) 0.2133(2) 0.3179(5) 0.0137(11) Uani 1 1 d . . . . .
C1S C 0.9990(3) 0.0693(2) 0.3863(5) 0.0152(11) Uani 1 1 d . . . . .
C2 C 0.9756(3) 0.2126(3) 0.2612(6) 0.0172(12) Uani 1 1 d . . . . .
C2S C 0.9800(3) 0.0284(2) 0.2953(5) 0.0161(12) Uani 1 1 d . . . . .
H49A H 0.985429 0.048338 0.225785 0.019 Uiso 1 1 calc R U . . .
H49B H 0.935089 0.018447 0.303029 0.019 Uiso 1 1 calc R U . . .
C3 C 0.9730(3) 0.2202(3) 0.1477(6) 0.0238(14) Uani 1 1 d . . . . .
H54 H 0.934001 0.219371 0.110987 0.029 Uiso 1 1 calc R U . . .
C4 C 1.0298(4) 0.2292(3) 0.0908(6) 0.0223(14) Uani 1 1 d . . . . .
C5 C 1.0876(3) 0.2303(3) 0.1473(6) 0.0205(13) Uani 1 1 d . . . . .
H47 H 1.125269 0.236665 0.108627 0.025 Uiso 1 1 calc R U . . .
C6 C 1.0905(3) 0.2223(3) 0.2593(6) 0.0174(12) Uani 1 1 d . . . . .
C7 C 1.1519(3) 0.2279(3) 0.3224(6) 0.0174(12) Uani 1 1 d . . . . .
H72A H 1.147411 0.259042 0.376013 0.021 Uiso 1 1 calc R U . . .
H72B H 1.185988 0.238919 0.272592 0.021 Uiso 1 1 calc R U . . .
C8 C 1.2236(3) 0.1828(2) 0.4566(5) 0.0149(12) Uani 1 1 d . . . . .
H33A H 1.213736 0.216610 0.501928 0.018 Uiso 1 1 calc R U . . .
H33B H 1.262192 0.191463 0.415580 0.018 Uiso 1 1 calc R U . . .
C9 C 1.2348(2) 0.1289(2) 0.5293(7) 0.0166(10) Uani 1 1 d . . . . .
H27A H 1.251381 0.096993 0.484964 0.020 Uiso 1 1 calc R U . . .
H27B H 1.266755 0.138398 0.584151 0.020 Uiso 1 1 calc R U . . .
C10 C 1.1691(3) 0.1432(3) 0.6904(6) 0.0200(13) Uani 1 1 d . . . . .
H64A H 1.206884 0.136264 0.734633 0.024 Uiso 1 1 calc R U . . .
H64B H 1.167295 0.184898 0.674069 0.024 Uiso 1 1 calc R U . . .
C11 C 1.1109(3) 0.1265(3) 0.7550(5) 0.0174(12) Uani 1 1 d . . . . .
C12 C 1.1162(3) 0.1022(3) 0.8582(6) 0.0249(14) Uani 1 1 d . . . . .
H59 H 1.156774 0.097821 0.888324 0.030 Uiso 1 1 calc R U . . .
C13 C 1.0639(4) 0.0842(4) 0.9187(6) 0.0343(17) Uani 1 1 d . . . . .
C14 C 1.0029(3) 0.0875(3) 0.8686(6) 0.0270(15) Uani 1 1 d . . . . .
H38 H 0.966897 0.073195 0.904752 0.032 Uiso 1 1 calc R U . . .
C15 C 0.9972(3) 0.1118(3) 0.7668(6) 0.0190(13) Uani 1 1 d . . . . .
C16 C 1.0502(3) 0.1335(3) 0.7087(5) 0.0168(12) Uani 1 1 d . . . . .
C17 C 0.8635(3) 0.2257(4) 0.2834(7) 0.0267(16) Uani 1 1 d . . . . .
H12A H 0.868196 0.265620 0.259046 0.040 Uiso 1 1 calc R U . . .
H12B H 0.830692 0.223721 0.338166 0.040 Uiso 1 1 calc R U . . .
H12C H 0.851944 0.201258 0.222500 0.040 Uiso 1 1 calc R U . . .
C18 C 0.8849(3) 0.0905(3) 0.7553(6) 0.0252(14) Uani 1 1 d . . . . .
H30X H 0.894327 0.049575 0.766225 0.038 Uiso 1 1 calc R U . . .
H30Y H 0.849296 0.094268 0.706157 0.038 Uiso 1 1 calc R U . . .
H30Z H 0.874397 0.108280 0.824159 0.038 Uiso 1 1 calc R U . . .
C19 C 1.0276(4) 0.2400(5) -0.0313(8) 0.047(2) Uani 1 1 d . . . . .
H61A H 1.027422 0.281587 -0.045001 0.071 Uiso 1 1 calc R U . . .
H61B H 0.989553 0.222718 -0.061171 0.071 Uiso 1 1 calc R U . . .
H61C H 1.064552 0.222671 -0.065101 0.071 Uiso 1 1 calc R U . . .
C20 C 1.0705(4) 0.0606(5) 1.0297(10) 0.060(3) Uani 1 1 d . . . . .
H58A H 1.114781 0.052577 1.044410 0.090 Uiso 1 1 calc R U . . .
H58B H 1.046221 0.024931 1.036046 0.090 Uiso 1 1 calc R U . . .
H58C H 1.054816 0.088901 1.081495 0.090 Uiso 1 1 calc R U . . .
C21 C 1.1832(3) 0.1238(3) 0.3008(5) 0.0148(11) Uani 1 1 d . . . . .
H45A H 1.145678 0.119474 0.254803 0.018 Uiso 1 1 calc R U . . .
H45B H 1.187712 0.087646 0.342109 0.018 Uiso 1 1 calc R U . . .
C22 C 1.2409(3) 0.1291(3) 0.2264(6) 0.0208(13) Uani 1 1 d . . . . .
H41A H 1.278592 0.138996 0.268830 0.025 Uiso 1 1 calc R U . . .
H41B H 1.233886 0.159889 0.172775 0.025 Uiso 1 1 calc R U . . .
C23 C 1.2504(3) 0.0692(3) 0.1683(6) 0.0207(13) Uani 1 1 d . . . . .
H43A H 1.208967 0.053120 0.148595 0.025 Uiso 1 1 calc R U . . .
H43B H 1.274594 0.075122 0.101511 0.025 Uiso 1 1 calc R U . . .
C24 C 1.2658(3) -0.0344(3) 0.2113(5) 0.0194(12) Uani 1 1 d . . . . .
H44A H 1.301752 -0.060462 0.224350 0.023 Uiso 1 1 calc R U . . .
H44B H 1.254863 -0.036731 0.134298 0.023 Uiso 1 1 calc R U . . .
C25 C 1.2085(3) -0.0547(3) 0.2799(5) 0.0173(12) Uani 1 1 d . . . . .
H69A H 1.177426 -0.023043 0.281737 0.021 Uiso 1 1 calc R U . . .
H69B H 1.188662 -0.087734 0.243011 0.021 Uiso 1 1 calc R U . . .
C26 C 1.2353(3) -0.0225(2) 0.4725(6) 0.0162(11) Uani 1 1 d . . . . .
H20A H 1.259684 0.007799 0.435338 0.019 Uiso 1 1 calc R U . . .
H20B H 1.260191 -0.036262 0.534298 0.019 Uiso 1 1 calc R U . . .
C27 C 1.1721(3) 0.0031(2) 0.5128(5) 0.0155(13) Uani 1 1 d . . . . .
H18A H 1.144119 -0.029025 0.533717 0.019 Uiso 1 1 calc R U . . .
H18B H 1.151828 0.023897 0.452876 0.019 Uiso 1 1 calc R U . . .
C28 C 1.1788(3) 0.0453(3) 0.6104(6) 0.0201(13) Uani 1 1 d . . . . .
H50A H 1.145373 0.036257 0.662773 0.024 Uiso 1 1 calc R U . . .
H50B H 1.219522 0.037647 0.645835 0.024 Uiso 1 1 calc R U . . .
C29 C 1.3545(3) 0.0350(3) 0.2266(6) 0.0233(14) Uani 1 1 d . . . . .
H77A H 1.364828 0.076273 0.235312 0.028 Uiso 1 1 calc R U . . .
H77B H 1.367254 0.023207 0.153460 0.028 Uiso 1 1 calc R U . . .
C30 C 1.3913(3) -0.0001(3) 0.3084(6) 0.0202(13) Uani 1 1 d . . . . .
C31 C 1.4237(3) -0.0525(3) 0.2805(7) 0.0239(14) Uani 1 1 d . . . . .
H36 H 1.424064 -0.064934 0.208014 0.029 Uiso 1 1 calc R U . . .
C32 C 1.4546(3) -0.0854(3) 0.3588(7) 0.0280(16) Uani 1 1 d . . . . .
C33 C 1.4521(3) -0.0689(3) 0.4675(7) 0.0287(16) Uani 1 1 d . . . . .
H31 H 1.471539 -0.092096 0.520713 0.034 Uiso 1 1 calc R U . . .
C34 C 1.4201(3) -0.0171(3) 0.4973(6) 0.0223(14) Uani 1 1 d . . . . .
C35 C 1.3916(3) 0.0173(3) 0.4176(7) 0.0226(14) Uani 1 1 d . . . . .
C36 C 0.7260(3) 0.1194(3) 0.4033(6) 0.0170(12) Uani 1 1 d . . . . .
H46A H 0.684088 0.101392 0.395848 0.020 Uiso 1 1 calc R U . . .
H46B H 0.731319 0.147400 0.344241 0.020 Uiso 1 1 calc R U . . .
C37 C 0.7302(3) 0.1510(2) 0.5120(5) 0.0174(14) Uani 1 1 d . . . . .
C38 C 0.6757(3) 0.1636(3) 0.5728(6) 0.0185(12) Uani 1 1 d . . . . .
H25 H 0.635870 0.152307 0.546275 0.022 Uiso 1 1 calc R U . . .
C39 C 0.6796(3) 0.1929(3) 0.6722(6) 0.0200(13) Uani 1 1 d . . . . .
C40 C 0.7393(3) 0.2109(3) 0.7110(6) 0.0192(13) Uani 1 1 d . . . . .
H14 H 0.742564 0.230816 0.777154 0.023 Uiso 1 1 calc R U . . .
C41 C 0.7933(3) 0.1988(3) 0.6502(5) 0.0146(11) Uani 1 1 d . . . . .
C42 C 0.7908(3) 0.1680(2) 0.5506(5) 0.0160(14) Uani 1 1 d . . . . .
C43 C 1.4286(5) -0.0369(4) 0.6894(8) 0.042(2) Uani 1 1 d . . . . .
H26A H 1.471870 -0.050697 0.683469 0.063 Uiso 1 1 calc R U . . .
H26B H 1.399738 -0.069672 0.684380 0.063 Uiso 1 1 calc R U . . .
H26C H 1.422851 -0.017594 0.758524 0.063 Uiso 1 1 calc R U . . .
C44 C 0.8628(4) 0.2433(4) 0.7829(7) 0.0337(19) Uani 1 1 d . . . . .
H17A H 0.846486 0.282693 0.777876 0.051 Uiso 1 1 calc R U . . .
H17B H 0.907338 0.244483 0.801865 0.051 Uiso 1 1 calc R U . . .
H17C H 0.839594 0.222205 0.838230 0.051 Uiso 1 1 calc R U . . .
C45 C 1.4921(4) -0.1402(3) 0.3271(9) 0.039(2) Uani 1 1 d . . . . .
H30A H 1.486511 -0.169846 0.382263 0.058 Uiso 1 1 calc R U . . .
H30B H 1.536693 -0.130654 0.320838 0.058 Uiso 1 1 calc R U . . .
H30C H 1.476711 -0.154801 0.258245 0.058 Uiso 1 1 calc R U . . .
C46 C 0.6202(4) 0.2034(3) 0.7408(7) 0.0320(17) Uani 1 1 d . . . . .
H53A H 0.617595 0.173993 0.797068 0.048 Uiso 1 1 calc R U . . .
H53B H 0.582898 0.201087 0.695150 0.048 Uiso 1 1 calc R U . . .
H53C H 0.622482 0.241626 0.773763 0.048 Uiso 1 1 calc R U . . .
N1 N 1.1702(2) 0.1720(2) 0.3799(5) 0.0151(10) Uani 1 1 d . . . . .
N1N N 0.9305(3) 0.3087(2) 0.5794(6) 0.0252(12) Uani 1 1 d . . . . .
N2 N 1.1754(2) 0.1094(2) 0.5844(5) 0.0148(10) Uani 1 1 d . . . . .
N2N N 0.2620(4) 0.3015(4) 0.0564(6) 0.057(2) Uani 1 1 d . . . . .
N3 N 1.2845(2) 0.0268(2) 0.2387(4) 0.0153(10) Uani 1 1 d . . . . .
N4 N 1.2230(2) -0.0726(2) 0.3955(4) 0.0131(9) Uani 1 1 d . . . . .
H901 H 1.195914 -0.097209 0.423002 0.020 Uiso 1 1 d . U . . .
O1 O 1.03326(19) 0.20604(18) 0.4265(4) 0.0150(9) Uani 1 1 d . . . . .
O1N O 0.9720(2) 0.2761(2) 0.6243(5) 0.0266(11) Uani 1 1 d . . . . .
O1S O 0.9557(2) 0.09499(18) 0.4394(4) 0.0195(9) Uani 1 1 d . . . . .
O2 O 0.9229(2) 0.2056(2) 0.3287(4) 0.0217(10) Uani 1 1 d . . . . .
O2N O 0.8989(2) 0.28584(18) 0.5022(4) 0.0224(10) Uani 1 1 d . . . . .
O2S O 1.05844(19) 0.07542(18) 0.4028(4) 0.0202(9) Uani 1 1 d . . . . .
O3 O 1.04054(19) 0.15931(19) 0.6115(4) 0.0170(9) Uani 1 1 d . . . . .
O3N O 0.9215(3) 0.3600(2) 0.6090(5) 0.0365(13) Uani 1 1 d . . . . .
O4 O 0.9402(2) 0.1195(2) 0.7090(4) 0.0207(9) Uani 1 1 d . . . . .
O4N O 0.2380(5) 0.2532(5) 0.0164(12) 0.105(3) Uani 1 1 d . U . . .
O5 O 1.3625(2) 0.0696(2) 0.4438(4) 0.0251(10) Uani 1 1 d . . . . .
H801 H 1.370394 0.077896 0.507665 0.038 Uiso 1 1 calc R U . . .
O5N O 0.2359(4) 0.3287(4) 0.1268(7) 0.073(3) Uani 1 1 d . . . . .
O6 O 1.4155(3) 0.0037(2) 0.6025(5) 0.0337(13) Uani 1 1 d . . . . .
O6N O 0.3181(3) 0.3132(4) 0.0264(10) 0.075(2) Uani 1 1 d . . . . .
O7 O 0.84483(18) 0.15425(17) 0.4992(3) 0.0158(9) Uani 1 1 d . . . . .
O8 O 0.8550(2) 0.2140(2) 0.6788(4) 0.0205(10) 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 O7 2.227(4) . ?
Dy1 O1 2.286(4) . ?
Dy1 O3 2.313(4) . ?
Dy1 O1S 2.320(4) . ?
Dy1 O1N 2.456(5) . ?
Dy1 O2N 2.519(4) . ?
Dy1 O2 2.536(5) . ?
Dy1 O4 2.653(5) . ?
Dy1 O8 2.708(5) . ?
Dy1 N1N 2.910(5) . ?
Dy1 Zn1 3.3611(8) . ?
Zn1 O2S 1.979(4) . ?
Zn1 O3 1.995(5) . ?
Zn1 O1 2.083(4) . ?
Zn1 N1 2.101(5) . ?
Zn1 N2 2.190(5) . ?
C1 O1 1.337(8) . ?
C1 C2 1.396(9) . ?
C1 C6 1.404(9) . ?
C1S O1S 1.258(8) . ?
C1S O2S 1.265(7) . ?
C1S C2S 1.504(9) . ?
C2 O2 1.386(8) . ?
C2 C3 1.400(10) . ?
C2S C2S 1.539(11) 2_755 ?
C3 C4 1.391(10) . ?
C4 C5 1.390(10) . ?
C4 C19 1.513(10) . ?
C5 C6 1.383(10) . ?
C6 C7 1.502(9) . ?
C7 N1 1.502(8) . ?
C8 N1 1.478(8) . ?
C8 C9 1.532(8) . ?
C9 N2 1.481(7) . ?
C10 C11 1.500(9) . ?
C10 N2 1.512(8) . ?
C11 C12 1.381(10) . ?
C11 C16 1.397(9) . ?
C12 C13 1.382(11) . ?
C13 C14 1.416(10) . ?
C13 C20 1.466(13) . ?
C14 C15 1.368(10) . ?
C15 O4 1.397(8) . ?
C15 C16 1.404(9) . ?
C16 O3 1.341(8) . ?
C17 O2 1.433(8) . ?
C18 O4 1.445(8) . ?
C21 N1 1.487(8) . ?
C21 C22 1.514(8) . ?
C22 C23 1.550(9) . ?
C23 N3 1.475(8) . ?
C24 N3 1.486(8) . ?
C24 C25 1.531(8) . ?
C25 N4 1.501(8) . ?
C26 N4 1.500(7) . ?
C26 C27 1.523(8) . ?
C27 C28 1.539(9) . ?
C28 N2 1.493(7) . ?
C29 N3 1.481(8) . ?
C29 C30 1.493(10) . ?
C30 C35 1.392(11) . ?
C30 C31 1.412(9) . ?
C31 C32 1.377(11) . ?
C32 C33 1.383(12) . ?
C32 C45 1.522(10) . ?
C33 C34 1.403(10) . ?
C34 O6 1.374(10) . ?
C34 C35 1.386(10) . ?
C35 O5 1.372(8) . ?
C36 N4 1.510(7) 2_755 ?
C36 C37 1.514(9) . ?
C37 C38 1.389(9) . ?
C37 C42 1.406(8) . ?
C38 C39 1.388(10) . ?
C39 C40 1.396(10) . ?
C39 C46 1.517(9) . ?
C40 C41 1.379(9) . ?
C41 O8 1.380(7) . ?
C41 C42 1.406(9) . ?
C42 O7 1.330(7) . ?
C43 O6 1.434(10) . ?
C44 O8 1.445(9) . ?
N1N O3N 1.235(8) . ?
N1N O2N 1.263(8) . ?
N1N O1N 1.267(8) . ?
N2N O5N 1.192(11) . ?
N2N O6N 1.256(10) . ?
N2N O4N 1.303(13) . ?

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
O7 Dy1 O1 137.32(16) . . ?
O7 Dy1 O3 143.73(15) . . ?
O1 Dy1 O3 65.96(15) . . ?
O7 Dy1 O1S 75.29(14) . . ?
O1 Dy1 O1S 81.44(15) . . ?
O3 Dy1 O1S 84.52(16) . . ?
O7 Dy1 O1N 123.75(15) . . ?
O1 Dy1 O1N 83.69(16) . . ?
O3 Dy1 O1N 78.55(16) . . ?
O1S Dy1 O1N 160.93(15) . . ?
O7 Dy1 O2N 84.53(14) . . ?
O1 Dy1 O2N 92.24(15) . . ?
O3 Dy1 O2N 127.66(15) . . ?
O1S Dy1 O2N 141.20(16) . . ?
O1N Dy1 O2N 51.08(15) . . ?
O7 Dy1 O2 74.47(15) . . ?
O1 Dy1 O2 64.96(15) . . ?
O3 Dy1 O2 128.66(15) . . ?
O1S Dy1 O2 74.35(17) . . ?
O1N Dy1 O2 109.78(17) . . ?
O2N Dy1 O2 68.41(15) . . ?
O7 Dy1 O4 85.99(15) . . ?
O1 Dy1 O4 127.12(14) . . ?
O3 Dy1 O4 62.06(14) . . ?
O1S Dy1 O4 84.67(16) . . ?
O1N Dy1 O4 94.95(17) . . ?
O2N Dy1 O4 127.10(15) . . ?
O2 Dy1 O4 154.23(15) . . ?
O7 Dy1 O8 62.49(14) . . ?
O1 Dy1 O8 151.27(14) . . ?
O3 Dy1 O8 111.37(15) . . ?
O1S Dy1 O8 127.28(14) . . ?
O1N Dy1 O8 68.10(15) . . ?
O2N Dy1 O8 66.20(14) . . ?
O2 Dy1 O8 118.76(15) . . ?
O4 Dy1 O8 63.34(14) . . ?
O7 Dy1 N1N 103.75(15) . . ?
O1 Dy1 N1N 89.41(15) . . ?
O3 Dy1 N1N 103.62(17) . . ?
O1S Dy1 N1N 164.14(19) . . ?
O1N Dy1 N1N 25.55(18) . . ?
O2N Dy1 N1N 25.63(17) . . ?
O2 Dy1 N1N 90.06(18) . . ?
O4 Dy1 N1N 111.15(17) . . ?
O8 Dy1 N1N 62.82(15) . . ?
O7 Dy1 Zn1 140.38(10) . . ?
O1 Dy1 Zn1 37.56(10) . . ?
O3 Dy1 Zn1 35.45(12) . . ?
O1S Dy1 Zn1 65.10(10) . . ?
O1N Dy1 Zn1 95.87(11) . . ?
O2N Dy1 Zn1 126.75(11) . . ?
O2 Dy1 Zn1 93.71(10) . . ?
O4 Dy1 Zn1 90.75(9) . . ?
O8 Dy1 Zn1 146.80(10) . . ?
N1N Dy1 Zn1 114.14(11) . . ?
O2S Zn1 O3 107.65(18) . . ?
O2S Zn1 O1 96.48(18) . . ?
O3 Zn1 O1 75.71(17) . . ?
O2S Zn1 N1 104.1(2) . . ?
O3 Zn1 N1 147.1(2) . . ?
O1 Zn1 N1 92.29(18) . . ?
O2S Zn1 N2 108.76(18) . . ?
O3 Zn1 N2 93.67(18) . . ?
O1 Zn1 N2 154.63(18) . . ?
N1 Zn1 N2 84.3(2) . . ?
O2S Zn1 Dy1 85.45(12) . . ?
O3 Zn1 Dy1 42.26(12) . . ?
O1 Zn1 Dy1 41.99(11) . . ?
N1 Zn1 Dy1 134.28(14) . . ?
N2 Zn1 Dy1 135.49(14) . . ?
O1 C1 C2 119.1(5) . . ?
O1 C1 C6 122.0(6) . . ?
C2 C1 C6 118.9(6) . . ?
O1S C1S O2S 125.0(6) . . ?
O1S C1S C2S 118.6(5) . . ?
O2S C1S C2S 116.4(5) . . ?
O2 C2 C1 113.3(6) . . ?
O2 C2 C3 125.0(6) . . ?
C1 C2 C3 121.7(6) . . ?
C1S C2S C2S 112.1(4) . 2_755 ?
C4 C3 C2 118.7(6) . . ?
C5 C4 C3 119.7(7) . . ?
C5 C4 C19 120.9(7) . . ?
C3 C4 C19 119.4(8) . . ?
C6 C5 C4 121.9(6) . . ?
C5 C6 C1 119.1(6) . . ?
C5 C6 C7 122.4(6) . . ?
C1 C6 C7 118.3(6) . . ?
C6 C7 N1 112.7(5) . . ?
N1 C8 C9 110.5(5) . . ?
N2 C9 C8 112.0(4) . . ?
C11 C10 N2 113.1(5) . . ?
C12 C11 C16 119.2(6) . . ?
C12 C11 C10 121.2(6) . . ?
C16 C11 C10 119.6(6) . . ?
C11 C12 C13 123.0(6) . . ?
C12 C13 C14 117.7(7) . . ?
C12 C13 C20 122.0(7) . . ?
C14 C13 C20 120.3(7) . . ?
C15 C14 C13 119.5(6) . . ?
C14 C15 O4 125.7(6) . . ?
C14 C15 C16 122.3(6) . . ?
O4 C15 C16 111.9(6) . . ?
O3 C16 C11 123.1(6) . . ?
O3 C16 C15 118.9(6) . . ?
C11 C16 C15 118.0(6) . . ?
N1 C21 C22 118.6(5) . . ?
C21 C22 C23 107.9(5) . . ?
N3 C23 C22 111.7(5) . . ?
N3 C24 C25 111.4(5) . . ?
N4 C25 C24 116.1(5) . . ?
N4 C26 C27 110.2(4) . . ?
C26 C27 C28 114.3(5) . . ?
N2 C28 C27 116.1(5) . . ?
N3 C29 C30 112.0(5) . . ?
C35 C30 C31 118.1(6) . . ?
C35 C30 C29 119.5(6) . . ?
C31 C30 C29 122.3(7) . . ?
C32 C31 C30 121.1(7) . . ?
C31 C32 C33 120.2(7) . . ?
C31 C32 C45 120.7(8) . . ?
C33 C32 C45 119.1(7) . . ?
C32 C33 C34 119.7(7) . . ?
O6 C34 C35 115.7(6) . . ?
O6 C34 C33 124.5(7) . . ?
C35 C34 C33 119.8(7) . . ?
O5 C35 C34 121.1(7) . . ?
O5 C35 C30 118.0(6) . . ?
C34 C35 C30 121.0(6) . . ?
N4 C36 C37 110.4(5) 2_755 . ?
C38 C37 C42 120.1(6) . . ?
C38 C37 C36 121.4(5) . . ?
C42 C37 C36 118.6(5) . . ?
C39 C38 C37 121.4(6) . . ?
C38 C39 C40 119.3(6) . . ?
C38 C39 C46 120.8(6) . . ?
C40 C39 C46 119.8(7) . . ?
C41 C40 C39 119.4(6) . . ?
C40 C41 O8 125.4(6) . . ?
C40 C41 C42 122.3(6) . . ?
O8 C41 C42 112.3(5) . . ?
O7 C42 C37 122.8(5) . . ?
O7 C42 C41 119.7(5) . . ?
C37 C42 C41 117.5(5) . . ?
C8 N1 C21 113.4(5) . . ?
C8 N1 C7 110.4(5) . . ?
C21 N1 C7 111.4(5) . . ?
C8 N1 Zn1 103.0(4) . . ?
C21 N1 Zn1 106.8(3) . . ?
C7 N1 Zn1 111.6(4) . . ?
O3N N1N O2N 121.9(6) . . ?
O3N N1N O1N 122.0(7) . . ?
O2N N1N O1N 116.0(5) . . ?
O3N N1N Dy1 174.3(5) . . ?
O2N N1N Dy1 59.6(3) . . ?
O1N N1N Dy1 56.8(3) . . ?
C9 N2 C28 110.4(4) . . ?
C9 N2 C10 108.1(5) . . ?
C28 N2 C10 108.6(5) . . ?
C9 N2 Zn1 105.7(4) . . ?
C28 N2 Zn1 119.3(4) . . ?
C10 N2 Zn1 104.2(3) . . ?
O5N N2N O6N 121.9(9) . . ?
O5N N2N O4N 122.2(10) . . ?
O6N N2N O4N 115.3(10) . . ?
C23 N3 C29 109.7(5) . . ?
C23 N3 C24 110.7(5) . . ?
C29 N3 C24 110.7(5) . . ?
C26 N4 C25 114.8(5) . . ?
C26 N4 C36 112.0(5) . 2_755 ?
C25 N4 C36 113.1(5) . 2_755 ?
C1 O1 Zn1 114.4(4) . . ?
C1 O1 Dy1 125.0(4) . . ?
Zn1 O1 Dy1 100.46(17) . . ?
N1N O1N Dy1 97.7(4) . . ?
C1S O1S Dy1 136.1(4) . . ?
C2 O2 C17 114.9(5) . . ?
C2 O2 Dy1 116.9(4) . . ?
C17 O2 Dy1 126.2(4) . . ?
N1N O2N Dy1 94.7(3) . . ?
C1S O2S Zn1 124.0(4) . . ?
C16 O3 Zn1 121.5(3) . . ?
C16 O3 Dy1 128.7(4) . . ?
Zn1 O3 Dy1 102.3(2) . . ?
C15 O4 C18 115.3(5) . . ?
C15 O4 Dy1 117.3(4) . . ?
C18 O4 Dy1 127.4(4) . . ?
C34 O6 C43 117.2(6) . . ?
C42 O7 Dy1 130.3(4) . . ?
C41 O8 C44 116.3(5) . . ?
C41 O8 Dy1 114.4(4) . . ?
C44 O8 Dy1 129.3(4) . . ?

_refine_diff_density_max         0.798
_refine_diff_density_min         -1.556
_refine_diff_density_rms         0.086



# start Validation Reply Form
_vrf_PLAT971_Compound2           
;
PROBLEM: Check Calcd Resid. Dens.  0.23Ang From Dy1             2.73 eA-3  
RESPONSE: These electron density maxima is usually found for complexes
consisting of lanthanides(III), which contain too much electrons compared to the
neighbouring atoms.
;
_vrf_PLAT972_Compound2           
;
PROBLEM: Check Calcd Resid. Dens.  0.38Ang From Zn1            -2.76 eA-3  
RESPONSE: The occurrence of so negative electron density maxima
seems to be related to the disordered molecules, which were removed by the squeeze
routine. This fact, in additon to the occurrence of heavy atoms in the
complex, seems to distort the electron density map, assigning less than
enough density to the lighter atoms of the complex.
;
# end Validation Reply Form
_chemical_properties_physical    Heat-sensitive
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
####################################################################### 
# 
# 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_Compound3
_database_code_depnum_ccdc_archive 'CCDC 2226684'
loop_
_audit_author_name
_audit_author_address
'Antonio Rodriguez-Dieguez'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2022-12-15 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3


_chemical_name_systematic        Compound3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C96 H128 Dy2 N10 O26 Zn2, 2 (N O3), 6 (C H4 O), 2 (H2 O)'
_chemical_formula_sum            'C102 H156 Co2 Dy2 N12 O40'
_chemical_formula_weight         2633.24

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'
Co Co 0.3494 0.9721 '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      orthorhombic
_space_group_IT_number           32
_space_group_name_H-M_alt        'P b a 2'
_space_group_name_Hall           'P 2 -2ab'

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

_cell_length_a                   20.934(2)
_cell_length_b                   22.821(2)
_cell_length_c                   12.2957(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5874.2(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    88164
_cell_measurement_theta_min      2.033
_cell_measurement_theta_max      28.822

_exptl_crystal_description       prismatic
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    none
_exptl_crystal_F_000             2716
_exptl_transmission_factor_min   0.000
_exptl_transmission_factor_max   0.000
_exptl_absorpt_coefficient_mu    1.622
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            88164
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.033
_diffrn_reflns_theta_max         28.822
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13908
_reflns_number_gt                11122
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²+88.6975P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13908
_refine_ls_number_parameters     735
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.1714
_refine_ls_wR_factor_gt          0.1516
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.028
_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
Co1 Co 0.59580(8) 0.14300(7) 0.95469(14) 0.0172(3) Uani 1 1 d . . . . .
Dy1 Dy 0.44431(2) 0.18477(2) 0.99826(6) 0.01803(13) Uani 1 1 d . . . . .
C1 C 0.5323(6) 0.2124(6) 0.7862(11) 0.022(3) Uani 1 1 d . . . . .
C1M1 C 0.805(4) 0.961(5) 0.394(5) 0.15(4) Uani 0.5 1 d . . P A 1
C1M2 C 0.7761(16) 0.9243(16) 0.341(4) 0.046(10) Uani 0.5 1 d . . P A 2
C1S C 0.4987(6) 0.0692(6) 0.8571(10) 0.019(3) Uani 1 1 d . . . . .
C2 C 0.4746(6) 0.2118(6) 0.7299(11) 0.021(3) Uani 1 1 d . . . . .
C2M C 0.8368(11) 0.0697(12) 0.252(2) 0.071(7) Uani 1 1 d . . . . .
H2M1 H 0.837464 0.105353 0.210516 0.107 Uiso 1 1 calc R U . . .
H2M2 H 0.834118 0.036832 0.203508 0.107 Uiso 1 1 calc R U . . .
H2M3 H 0.875242 0.066880 0.294300 0.107 Uiso 1 1 calc R U . . .
C2S C 0.4800(6) 0.0281(6) 0.7661(10) 0.021(3) Uani 1 1 d . . . . .
H21 H 0.485419 0.047954 0.697006 0.025 Uiso 1 1 calc R U . . .
H27 H 0.435250 0.017941 0.773610 0.025 Uiso 1 1 calc R U . . .
C3 C 0.4722(6) 0.2186(7) 0.6187(11) 0.025(3) Uani 1 1 d . . . . .
H16 H 0.433225 0.218045 0.582380 0.030 Uiso 1 1 calc R U . . .
C3M C 0.3709(12) 0.3358(9) 0.485(2) 0.072(7) Uani 1 1 d . . . . .
H3M1 H 0.394848 0.369455 0.462283 0.108 Uiso 1 1 calc R U . . .
H3M2 H 0.393532 0.300794 0.465475 0.108 Uiso 1 1 calc R U . . .
H3M3 H 0.365547 0.336923 0.562887 0.108 Uiso 1 1 calc R U . . .
C4 C 0.5296(8) 0.2266(7) 0.5607(12) 0.026(3) Uani 1 1 d . . . . .
C5 C 0.5870(6) 0.2280(6) 0.6143(11) 0.022(3) Uani 1 1 d . U . . .
H26 H 0.624455 0.233929 0.575160 0.026 Uiso 1 1 calc R U . . .
C6 C 0.5898(6) 0.2206(6) 0.7269(11) 0.022(3) Uani 1 1 d . . . . .
C7 C 0.6515(6) 0.2257(6) 0.7902(11) 0.022(3) Uani 1 1 d . . . . .
H20 H 0.685708 0.235768 0.740319 0.026 Uiso 1 1 calc R U . . .
H25 H 0.647514 0.257445 0.842230 0.026 Uiso 1 1 calc R U . . .
C8 C 0.7239(7) 0.1806(6) 0.9248(10) 0.021(3) Uani 1 1 d . . . . .
H54 H 0.715280 0.214206 0.970779 0.025 Uiso 1 1 calc R U . . .
H55 H 0.762183 0.188782 0.883032 0.025 Uiso 1 1 calc R U . . .
C9 C 0.7348(5) 0.1267(5) 0.9955(15) 0.020(2) Uani 1 1 d . U . . .
H5 H 0.750269 0.094769 0.950546 0.024 Uiso 1 1 calc R U . . .
H6 H 0.767384 0.135349 1.049348 0.024 Uiso 1 1 calc R U . . .
C10 C 0.6690(6) 0.1412(7) 1.1564(12) 0.026(3) Uani 1 1 d . . . . .
H28 H 0.667395 0.182822 1.140169 0.031 Uiso 1 1 calc R U . . .
H56 H 0.706810 0.134241 1.199991 0.031 Uiso 1 1 calc R U . . .
C11 C 0.6112(6) 0.1253(6) 1.2222(11) 0.022(3) Uani 1 1 d . . . . .
C12 C 0.6160(6) 0.1006(7) 1.3239(11) 0.026(3) Uani 1 1 d . . . . .
H57 H 0.656378 0.095072 1.353656 0.031 Uiso 1 1 calc R U . . .
C13 C 0.5622(7) 0.0835(8) 1.3847(12) 0.033(3) Uani 1 1 d . . . . .
C14 C 0.5020(7) 0.0877(7) 1.3385(11) 0.032(3) Uani 1 1 d . . . . .
H4 H 0.466160 0.074468 1.375825 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4963(7) 0.1120(7) 1.2357(12) 0.027(3) Uani 1 1 d . . . . .
C16 C 0.5497(6) 0.1326(6) 1.1760(11) 0.023(3) Uani 1 1 d . . . . .
C17 C 0.3627(7) 0.2246(8) 0.7528(13) 0.031(4) Uani 1 1 d . . . . .
H22 H 0.330600 0.223621 0.808603 0.047 Uiso 1 1 calc R U . . .
H23 H 0.350305 0.199175 0.694272 0.047 Uiso 1 1 calc R U . . .
H24 H 0.367040 0.263906 0.726043 0.047 Uiso 1 1 calc R U . . .
C18 C 0.3846(6) 0.0923(7) 1.2244(11) 0.026(3) Uani 1 1 d . . . . .
H1 H 0.349236 0.096049 1.175255 0.039 Uiso 1 1 calc R U . . .
H2 H 0.374387 0.111110 1.292049 0.039 Uiso 1 1 calc R U . . .
H3 H 0.393228 0.051569 1.237146 0.039 Uiso 1 1 calc R U . . .
C19 C 0.5257(9) 0.2348(10) 0.4381(15) 0.044(5) Uani 1 1 d . . . . .
H17 H 0.525454 0.275906 0.421429 0.066 Uiso 1 1 calc R U . . .
H18 H 0.487259 0.217072 0.411305 0.066 Uiso 1 1 calc R U . . .
H19 H 0.562032 0.216678 0.404320 0.066 Uiso 1 1 calc R U . . .
C20 C 0.5689(7) 0.0621(10) 1.5028(18) 0.057(5) Uani 1 1 d . . . . .
H58 H 0.596377 0.088337 1.542168 0.085 Uiso 1 1 calc R U . . .
H59 H 0.587034 0.023469 1.503346 0.085 Uiso 1 1 calc R U . . .
H60 H 0.527633 0.061252 1.536666 0.085 Uiso 1 1 calc R U . . .
C21 C 0.6825(6) 0.1215(6) 0.7694(10) 0.019(3) Uani 1 1 d . U . . .
H7 H 0.687554 0.085748 0.811303 0.023 Uiso 1 1 calc R U . . .
H8 H 0.644957 0.116542 0.724204 0.023 Uiso 1 1 calc R U . . .
C22 C 0.7400(6) 0.1270(6) 0.6947(11) 0.024(3) Uani 1 1 d . . . . .
H9 H 0.777674 0.137448 0.736329 0.028 Uiso 1 1 calc R U . . .
H48 H 0.732523 0.157228 0.640728 0.028 Uiso 1 1 calc R U . . .
C23 C 0.7497(7) 0.0669(6) 0.6386(10) 0.023(3) Uani 1 1 d . . . . .
H10 H 0.708463 0.050383 0.619874 0.028 Uiso 1 1 calc R U . . .
H49 H 0.773686 0.072314 0.571794 0.028 Uiso 1 1 calc R U . . .
C24 C 0.7668(6) -0.0359(7) 0.6849(11) 0.026(3) Uani 1 1 d . . . . .
H11 H 0.802753 -0.061405 0.700238 0.031 Uiso 1 1 calc R U . . .
H39 H 0.757230 -0.038939 0.607936 0.031 Uiso 1 1 calc R U . . .
C25 C 0.7097(6) -0.0565(6) 0.7493(11) 0.022(3) Uani 1 1 d . . . . .
H12 H 0.690868 -0.089738 0.712153 0.026 Uiso 1 1 calc R U . . .
H13 H 0.678135 -0.025344 0.750125 0.026 Uiso 1 1 calc R U . . .
C26 C 0.7354(5) -0.0237(5) 0.9426(11) 0.018(2) Uani 1 1 d . . . . .
H50 H 0.759855 0.006513 0.905966 0.022 Uiso 1 1 calc R U . . .
H51 H 0.759843 -0.037152 1.004728 0.022 Uiso 1 1 calc R U . . .
C27 C 0.6722(5) 0.0015(5) 0.9809(11) 0.020(3) Uani 1 1 d . . . . .
H29 H 0.644189 -0.030672 1.000731 0.024 Uiso 1 1 calc R U . . .
H30 H 0.652434 0.022115 0.920686 0.024 Uiso 1 1 calc R U . . .
C28A C 0.6774(6) 0.0440(6) 1.0790(11) 0.025(3) Uani 1 1 d . . . . .
H52 H 0.642729 0.035446 1.128982 0.030 Uiso 1 1 calc R U . . .
H53 H 0.717087 0.036008 1.116806 0.030 Uiso 1 1 calc R U . . .
C29 C 0.8556(7) 0.0347(7) 0.6993(12) 0.027(3) Uani 1 1 d . . . . .
H40 H 0.868443 0.024652 0.625828 0.033 Uiso 1 1 calc R U . . .
H47 H 0.865422 0.075798 0.710903 0.033 Uiso 1 1 calc R U . . .
C30 C 0.8921(6) -0.0010(7) 0.7771(12) 0.029(3) Uani 1 1 d . . . . .
C31 C 0.9251(6) -0.0520(8) 0.7471(13) 0.032(3) Uani 1 1 d . . . . .
H46 H 0.925436 -0.063089 0.674300 0.039 Uiso 1 1 calc R U . . .
C32 C 0.9572(6) -0.0864(7) 0.8219(15) 0.035(4) Uani 1 1 d . . . . .
C33 C 0.9555(7) -0.0715(7) 0.9302(14) 0.035(4) Uani 1 1 d . . . . .
H41 H 0.977030 -0.094134 0.981357 0.042 Uiso 1 1 calc R U . . .
C34 C 0.9201(7) -0.0204(6) 0.9636(12) 0.025(3) Uani 1 1 d . U . . .
C35 C 0.8931(6) 0.0137(7) 0.8885(13) 0.028(3) Uani 1 1 d . . . . .
C36 C 0.2243(6) 0.1211(6) 0.8730(11) 0.024(3) Uani 1 1 d . . . . .
H14 H 0.182493 0.103197 0.865904 0.028 Uiso 1 1 calc R U . . .
H15 H 0.229604 0.148997 0.814133 0.028 Uiso 1 1 calc R U . . .
C37 C 0.2293(5) 0.1532(5) 0.9839(11) 0.015(3) Uani 1 1 d . . . . .
C38 C 0.1743(6) 0.1669(6) 1.0432(12) 0.025(3) Uani 1 1 d . . . . .
H38 H 0.134420 0.156370 1.016176 0.030 Uiso 1 1 calc R U . . .
C39 C 0.1784(6) 0.1958(7) 1.1410(11) 0.024(3) Uani 1 1 d . . . . .
C40 C 0.2384(6) 0.2134(6) 1.1795(11) 0.022(3) Uani 1 1 d . . . . .
H37 H 0.241824 0.233376 1.245173 0.027 Uiso 1 1 calc R U . . .
C41 C 0.2934(6) 0.2006(6) 1.1182(11) 0.023(3) Uani 1 1 d . . . . .
C42 C 0.2900(6) 0.1695(5) 1.0217(9) 0.019(3) Uani 1 1 d . U . . .
C43 C 0.9387(8) -0.0444(8) 1.1504(14) 0.040(4) Uani 1 1 d . . . . .
H42 H 0.981723 -0.056402 1.135430 0.061 Uiso 1 1 calc R U . . .
H43 H 0.911011 -0.077947 1.148183 0.061 Uiso 1 1 calc R U . . .
H44 H 0.936699 -0.026824 1.221254 0.061 Uiso 1 1 calc R U . . .
C44 C 0.3634(7) 0.2435(8) 1.2516(12) 0.030(4) Uani 1 1 d . . . . .
H34 H 0.344870 0.281910 1.248977 0.045 Uiso 1 1 calc R U . . .
H35 H 0.408186 0.246638 1.267671 0.045 Uiso 1 1 calc R U . . .
H36 H 0.342784 0.220821 1.307176 0.045 Uiso 1 1 calc R U . . .
C45 C 0.9939(9) -0.1415(7) 0.7887(17) 0.047(5) Uani 1 1 d . . . . .
H1M1 H 0.983980 -0.151154 0.714673 0.071 Uiso 1 1 calc R U . . .
H1M2 H 0.981930 -0.173399 0.835250 0.071 Uiso 1 1 calc R U . . .
H1M3 H 1.038986 -0.134423 0.795425 0.071 Uiso 1 1 calc R U . . .
C46 C 0.1203(7) 0.2074(7) 1.2098(13) 0.033(3) Uani 1 1 d . . . . .
H31 H 0.110696 0.173235 1.252356 0.049 Uiso 1 1 calc R U . . .
H32 H 0.084693 0.216397 1.163597 0.049 Uiso 1 1 calc R U . . .
H33 H 0.128539 0.239896 1.257301 0.049 Uiso 1 1 calc R U . . .
N1 N 0.6691(5) 0.1713(5) 0.8492(9) 0.021(2) Uani 1 1 d . . . . .
N1N N 0.4317(6) 0.3094(5) 1.0463(10) 0.028(3) Uani 1 1 d . . . . .
N2 N 0.6752(5) 0.1081(5) 1.0517(8) 0.018(2) Uani 1 1 d . . . . .
N2N N 0.2628(7) 0.2025(8) 0.5321(12) 0.051(4) Uani 1 1 d . . . . .
N3 N 0.7846(5) 0.0256(5) 0.7109(9) 0.022(2) Uani 1 1 d . . . . .
N4 N 0.7240(5) -0.0740(5) 0.8659(8) 0.018(2) Uani 1 1 d . . . . .
H1N4 H 0.694690 -0.097377 0.897113 0.027 Uiso 1 1 d . U . . .
O1 O 0.5328(4) 0.2058(4) 0.8958(7) 0.0198(19) Uani 1 1 d . . . . .
O1M O 0.7303(13) 0.9651(11) 0.361(2) 0.125(9) Uani 1 1 d . . . . .
H1M H 0.736774 0.999692 0.337418 0.188 Uiso 1 1 d . U . . .
O1N O 0.4733(5) 0.2765(4) 1.0921(8) 0.028(2) Uani 1 1 d . . . . .
O1S O 0.4547(4) 0.0957(4) 0.9089(8) 0.022(2) Uani 1 1 d . . . . .
O2 O 0.4223(4) 0.2054(5) 0.7968(8) 0.025(2) Uani 1 1 d . . . . .
O1W O 0.6341(9) 0.9279(9) 0.5145(18) 0.099(6) Uani 1 1 d . . . . .
H1W H 0.666592 0.930567 0.467931 0.148 Uiso 1 1 d . U . . .
H2W H 0.639315 0.888526 0.521219 0.148 Uiso 1 1 d . U . . .
O2M O 0.7846(8) 0.0698(8) 0.3204(13) 0.068(4) Uani 1 1 d . . . . .
H2M H 0.784757 0.099859 0.357038 0.102 Uiso 1 1 calc R U . . .
O2N O 0.3993(4) 0.2859(4) 0.9704(7) 0.027(2) Uani 1 1 d . . . . .
O2S O 0.5575(4) 0.0752(4) 0.8757(8) 0.0228(19) Uani 1 1 d . . . . .
O3 O 0.5405(4) 0.1596(4) 1.0801(7) 0.0203(19) Uani 1 1 d . . . . .
O3M O 0.3099(8) 0.3361(7) 0.4341(12) 0.064(4) Uani 1 1 d . . . . .
H3M H 0.292848 0.303991 0.441979 0.096 Uiso 1 1 calc R U . . .
O3N O 0.4235(6) 0.3601(4) 1.0758(9) 0.036(2) Uani 1 1 d . . . . .
O4 O 0.4399(4) 0.1195(4) 1.1778(7) 0.0230(19) Uani 1 1 d . . . . .
O4N O 0.2379(7) 0.1720(7) 0.6015(10) 0.057(4) Uani 1 1 d . . . . .
O5 O 0.8638(5) 0.0658(5) 0.9175(9) 0.030(2) Uani 1 1 d . . . . .
H65 H 0.879645 0.078109 0.974039 0.044 Uiso 1 1 calc R U . . .
O5N O 0.3180(5) 0.1914(6) 0.4981(17) 0.057(3) Uani 1 1 d . . . . .
O6A O 0.9189(6) -0.0034(6) 1.0717(9) 0.040(3) Uani 1 1 d . . . . .
O6N O 0.2356(6) 0.2475(7) 0.4943(19) 0.078(4) Uani 1 1 d . . . . .
O7 O 0.3439(4) 0.1556(4) 0.9690(6) 0.0185(19) Uani 1 1 d . . . . .
O8 O 0.3552(4) 0.2151(5) 1.1479(8) 0.025(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
Co1 O3 1.965(9) . ?
Co1 O2S 1.994(9) . ?
Co1 O1 2.079(9) . ?
Co1 N1 2.111(11) . ?
Co1 N2 2.196(10) . ?
Co1 Dy1 3.3545(17) . ?
Dy1 O7 2.234(8) . ?
Dy1 O1 2.291(9) . ?
Dy1 O1S 2.321(9) . ?
Dy1 O3 2.322(9) . ?
Dy1 O1N 2.467(10) . ?
Dy1 O2N 2.517(10) . ?
Dy1 O2 2.563(9) . ?
Dy1 O4 2.665(9) . ?
Dy1 O8 2.710(9) . ?
Dy1 N1N 2.918(12) . ?
C1 O1 1.356(16) . ?
C1 C2 1.392(18) . ?
C1 C6 1.421(17) . ?
C1M1 O1M 1.61(7) . ?
C1M2 O1M 1.36(4) . ?
C1S O2S 1.260(15) . ?
C1S O1S 1.273(15) . ?
C1S C2S 1.512(18) . ?
C2 O2 1.377(15) . ?
C2 C3 1.377(18) . ?
C2M O2M 1.38(3) . ?
C2S C2S 1.53(3) 2_655 ?
C3 C4 1.410(19) . ?
C3M O3M 1.43(3) . ?
C4 C5 1.37(2) . ?
C4 C19 1.521(18) . ?
C5 C6 1.396(18) . ?
C6 C7 1.512(18) . ?
C7 N1 1.484(18) . ?
C8 N1 1.491(16) . ?
C8 C9 1.524(18) . ?
C9 N2 1.488(15) . ?
C10 N2 1.498(18) . ?
C10 C11 1.501(18) . ?
C11 C12 1.375(19) . ?
C11 C16 1.417(19) . ?
C12 C13 1.407(19) . ?
C13 C14 1.39(2) . ?
C13 C20 1.54(2) . ?
C14 C15 1.39(2) . ?
C15 O4 1.388(17) . ?
C15 C16 1.417(18) . ?
C16 O3 1.344(16) . ?
C17 O2 1.429(17) . ?
C18 O4 1.433(15) . ?
C21 C22 1.519(17) . ?
C21 N1 1.528(17) . ?
C22 C23 1.549(19) . ?
C23 N3 1.489(16) . ?
C24 N3 1.488(19) . ?
C24 C25 1.507(18) . ?
C25 N4 1.518(16) . ?
C26 N4 1.505(16) . ?
C26 C27 1.517(15) . ?
C27 C28A 1.552(19) . ?
C28A N2 1.503(17) . ?
C29 C30 1.47(2) . ?
C29 N3 1.507(17) . ?
C30 C31 1.40(2) . ?
C30 C35 1.41(2) . ?
C31 C32 1.38(2) . ?
C32 C33 1.37(2) . ?
C32 C45 1.53(2) . ?
C33 C34 1.44(2) . ?
C34 C35 1.33(2) . ?
C34 O6A 1.39(2) . ?
C35 O5 1.385(18) . ?
C36 N4 1.527(17) 2_655 ?
C36 C37 1.552(19) . ?
C37 C38 1.398(18) . ?
C37 C42 1.403(15) . ?
C38 C39 1.37(2) . ?
C39 C40 1.401(18) . ?
C39 C46 1.504(17) . ?
C40 C41 1.407(18) . ?
C41 O8 1.384(16) . ?
C41 C42 1.384(18) . ?
C42 O7 1.340(14) . ?
C43 O6A 1.408(19) . ?
C44 O8 1.440(18) . ?
N1N O3N 1.225(15) . ?
N1N O2N 1.273(15) . ?
N1N O1N 1.281(15) . ?
N2N O4N 1.22(2) . ?
N2N O5N 1.256(18) . ?
N2N O6N 1.26(2) . ?

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
O3 Co1 O2S 107.1(4) . . ?
O3 Co1 O1 76.5(4) . . ?
O2S Co1 O1 96.3(4) . . ?
O3 Co1 N1 148.4(5) . . ?
O2S Co1 N1 103.3(4) . . ?
O1 Co1 N1 92.1(4) . . ?
O3 Co1 N2 95.2(4) . . ?
O2S Co1 N2 106.7(4) . . ?
O1 Co1 N2 156.9(4) . . ?
N1 Co1 N2 83.9(4) . . ?
O3 Co1 Dy1 42.5(3) . . ?
O2S Co1 Dy1 85.3(3) . . ?
O1 Co1 Dy1 42.2(2) . . ?
N1 Co1 Dy1 134.3(3) . . ?
N2 Co1 Dy1 137.1(3) . . ?
O7 Dy1 O1 137.3(3) . . ?
O7 Dy1 O1S 75.6(3) . . ?
O1 Dy1 O1S 81.3(3) . . ?
O7 Dy1 O3 144.3(3) . . ?
O1 Dy1 O3 65.8(3) . . ?
O1S Dy1 O3 84.7(3) . . ?
O7 Dy1 O1N 124.0(3) . . ?
O1 Dy1 O1N 83.1(3) . . ?
O1S Dy1 O1N 160.4(3) . . ?
O3 Dy1 O1N 78.1(3) . . ?
O7 Dy1 O2N 84.2(3) . . ?
O1 Dy1 O2N 92.0(3) . . ?
O1S Dy1 O2N 140.7(3) . . ?
O3 Dy1 O2N 127.6(3) . . ?
O1N Dy1 O2N 51.5(3) . . ?
O7 Dy1 O2 74.3(3) . . ?
O1 Dy1 O2 64.9(3) . . ?
O1S Dy1 O2 73.7(3) . . ?
O3 Dy1 O2 128.3(3) . . ?
O1N Dy1 O2 109.9(3) . . ?
O2N Dy1 O2 68.5(3) . . ?
O7 Dy1 O4 86.3(3) . . ?
O1 Dy1 O4 126.9(3) . . ?
O1S Dy1 O4 84.6(3) . . ?
O3 Dy1 O4 62.1(3) . . ?
O1N Dy1 O4 95.5(3) . . ?
O2N Dy1 O4 127.8(3) . . ?
O2 Dy1 O4 153.8(3) . . ?
O7 Dy1 O8 62.5(3) . . ?
O1 Dy1 O8 151.2(3) . . ?
O1S Dy1 O8 127.5(3) . . ?
O3 Dy1 O8 111.4(3) . . ?
O1N Dy1 O8 68.6(3) . . ?
O2N Dy1 O8 66.5(3) . . ?
O2 Dy1 O8 119.1(3) . . ?
O4 Dy1 O8 63.7(3) . . ?
O7 Dy1 N1N 103.8(3) . . ?
O1 Dy1 N1N 88.8(3) . . ?
O1S Dy1 N1N 163.4(3) . . ?
O3 Dy1 N1N 103.4(4) . . ?
O1N Dy1 N1N 25.8(3) . . ?
O2N Dy1 N1N 25.8(3) . . ?
O2 Dy1 N1N 90.0(3) . . ?
O4 Dy1 N1N 112.0(3) . . ?
O8 Dy1 N1N 63.4(3) . . ?
O7 Dy1 Co1 141.2(2) . . ?
O1 Dy1 Co1 37.6(2) . . ?
O1S Dy1 Co1 65.6(2) . . ?
O3 Dy1 Co1 34.9(2) . . ?
O1N Dy1 Co1 94.8(2) . . ?
O2N Dy1 Co1 126.4(2) . . ?
O2 Dy1 Co1 93.9(2) . . ?
O4 Dy1 Co1 90.35(19) . . ?
O8 Dy1 Co1 146.3(2) . . ?
N1N Dy1 Co1 113.2(2) . . ?
O1 C1 C2 120.0(11) . . ?
O1 C1 C6 121.2(12) . . ?
C2 C1 C6 118.8(12) . . ?
O2S C1S O1S 124.5(12) . . ?
O2S C1S C2S 117.0(11) . . ?
O1S C1S C2S 118.5(11) . . ?
O2 C2 C3 125.2(12) . . ?
O2 C2 C1 113.2(11) . . ?
C3 C2 C1 121.7(12) . . ?
C1S C2S C2S 112.3(9) . 2_655 ?
C2 C3 C4 119.0(13) . . ?
C5 C4 C3 120.5(13) . . ?
C5 C4 C19 121.4(16) . . ?
C3 C4 C19 118.1(17) . . ?
C4 C5 C6 120.8(12) . . ?
C5 C6 C1 119.2(12) . . ?
C5 C6 C7 122.5(11) . . ?
C1 C6 C7 118.0(11) . . ?
N1 C7 C6 113.5(11) . . ?
N1 C8 C9 110.9(11) . . ?
N2 C9 C8 111.6(9) . . ?
N2 C10 C11 114.3(12) . . ?
C12 C11 C16 118.7(12) . . ?
C12 C11 C10 122.0(12) . . ?
C16 C11 C10 119.2(12) . . ?
C11 C12 C13 122.6(13) . . ?
C14 C13 C12 119.4(13) . . ?
C14 C13 C20 119.5(13) . . ?
C12 C13 C20 121.1(13) . . ?
C13 C14 C15 118.7(13) . . ?
C14 C15 O4 126.2(13) . . ?
C14 C15 C16 122.5(14) . . ?
O4 C15 C16 111.3(12) . . ?
O3 C16 C15 119.6(12) . . ?
O3 C16 C11 122.4(11) . . ?
C15 C16 C11 118.0(13) . . ?
C22 C21 N1 118.2(11) . . ?
C21 C22 C23 107.5(11) . . ?
N3 C23 C22 111.0(10) . . ?
N3 C24 C25 112.3(11) . . ?
C24 C25 N4 114.9(10) . . ?
N4 C26 C27 110.2(10) . . ?
C26 C27 C28A 114.7(10) . . ?
N2 C28A C27 115.7(11) . . ?
C30 C29 N3 111.9(12) . . ?
C31 C30 C35 116.5(14) . . ?
C31 C30 C29 123.0(14) . . ?
C35 C30 C29 120.5(14) . . ?
C32 C31 C30 122.3(15) . . ?
C33 C32 C31 119.5(15) . . ?
C33 C32 C45 118.3(15) . . ?
C31 C32 C45 122.2(16) . . ?
C32 C33 C34 119.3(14) . . ?
C35 C34 O6A 119.6(14) . . ?
C35 C34 C33 119.5(14) . . ?
O6A C34 C33 120.6(13) . . ?
C34 C35 O5 120.7(14) . . ?
C34 C35 C30 122.7(15) . . ?
O5 C35 C30 116.6(14) . . ?
N4 C36 C37 109.6(10) 2_655 . ?
C38 C37 C42 120.9(12) . . ?
C38 C37 C36 120.6(10) . . ?
C42 C37 C36 118.5(10) . . ?
C39 C38 C37 120.8(11) . . ?
C38 C39 C40 119.3(11) . . ?
C38 C39 C46 121.7(12) . . ?
C40 C39 C46 119.0(13) . . ?
C39 C40 C41 119.6(12) . . ?
O8 C41 C42 113.4(11) . . ?
O8 C41 C40 125.0(12) . . ?
C42 C41 C40 121.5(12) . . ?
O7 C42 C41 119.5(11) . . ?
O7 C42 C37 122.7(10) . . ?
C41 C42 C37 117.8(11) . . ?
C7 N1 C8 112.1(10) . . ?
C7 N1 C21 110.8(10) . . ?
C8 N1 C21 111.4(10) . . ?
C7 N1 Co1 112.1(8) . . ?
C8 N1 Co1 102.7(8) . . ?
C21 N1 Co1 107.5(8) . . ?
O3N N1N O2N 122.7(12) . . ?
O3N N1N O1N 121.3(13) . . ?
O2N N1N O1N 116.0(11) . . ?
O3N N1N Dy1 173.6(10) . . ?
O2N N1N Dy1 59.2(7) . . ?
O1N N1N Dy1 57.0(6) . . ?
C9 N2 C10 109.2(11) . . ?
C9 N2 C28A 110.9(9) . . ?
C10 N2 C28A 107.6(10) . . ?
C9 N2 Co1 106.2(8) . . ?
C10 N2 Co1 102.6(8) . . ?
C28A N2 Co1 119.8(8) . . ?
O4N N2N O5N 120.7(18) . . ?
O4N N2N O6N 122.1(17) . . ?
O5N N2N O6N 117.2(17) . . ?
C23 N3 C24 110.2(10) . . ?
C23 N3 C29 109.8(11) . . ?
C24 N3 C29 111.0(11) . . ?
C26 N4 C25 114.9(10) . . ?
C26 N4 C36 112.9(10) . 2_655 ?
C25 N4 C36 112.3(10) . 2_655 ?
C1 O1 Co1 115.3(8) . . ?
C1 O1 Dy1 124.3(8) . . ?
Co1 O1 Dy1 100.2(4) . . ?
N1N O1N Dy1 97.1(8) . . ?
C1S O1S Dy1 136.1(8) . . ?
C2 O2 C17 115.8(11) . . ?
C2 O2 Dy1 117.0(8) . . ?
C17 O2 Dy1 125.4(8) . . ?
N1N O2N Dy1 95.0(7) . . ?
C1S O2S Co1 124.4(9) . . ?
C16 O3 Co1 121.0(8) . . ?
C16 O3 Dy1 128.2(8) . . ?
Co1 O3 Dy1 102.6(4) . . ?
C15 O4 C18 115.4(10) . . ?
C15 O4 Dy1 117.6(8) . . ?
C18 O4 Dy1 127.0(8) . . ?
C34 O6A C43 117.9(13) . . ?
C42 O7 Dy1 130.1(7) . . ?
C41 O8 C44 117.0(11) . . ?
C41 O8 Dy1 113.8(8) . . ?
C44 O8 Dy1 129.3(8) . . ?

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
O1 C1 C2 O2 1.2(18) . . . . ?
C6 C1 C2 O2 -178.0(12) . . . . ?
O1 C1 C2 C3 179.6(13) . . . . ?
C6 C1 C2 C3 0(2) . . . . ?
O2S C1S C2S C2S 41.8(17) . . . 2_655 ?
O1S C1S C2S C2S -138.9(13) . . . 2_655 ?
O2 C2 C3 C4 178.1(14) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C2 C3 C4 C19 -179.2(17) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C19 C4 C5 C6 179.7(17) . . . . ?
C4 C5 C6 C1 -1(2) . . . . ?
C4 C5 C6 C7 -176.0(14) . . . . ?
O1 C1 C6 C5 -179.1(13) . . . . ?
C2 C1 C6 C5 0(2) . . . . ?
O1 C1 C6 C7 -4(2) . . . . ?
C2 C1 C6 C7 175.5(13) . . . . ?
C5 C6 C7 N1 -119.5(14) . . . . ?
C1 C6 C7 N1 65.2(16) . . . . ?
N1 C8 C9 N2 -52.6(16) . . . . ?
N2 C10 C11 C12 116.9(14) . . . . ?
N2 C10 C11 C16 -59.2(17) . . . . ?
C16 C11 C12 C13 -1(2) . . . . ?
C10 C11 C12 C13 -177.5(15) . . . . ?
C11 C12 C13 C14 4(2) . . . . ?
C11 C12 C13 C20 -173.4(16) . . . . ?
C12 C13 C14 C15 -4(2) . . . . ?
C20 C13 C14 C15 174.2(17) . . . . ?
C13 C14 C15 O4 180.0(15) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
C14 C15 C16 O3 -175.2(14) . . . . ?
O4 C15 C16 O3 4.9(18) . . . . ?
C14 C15 C16 C11 3(2) . . . . ?
O4 C15 C16 C11 -177.0(12) . . . . ?
C12 C11 C16 O3 175.8(13) . . . . ?
C10 C11 C16 O3 -8(2) . . . . ?
C12 C11 C16 C15 -2(2) . . . . ?
C10 C11 C16 C15 174.0(13) . . . . ?
N1 C21 C22 C23 169.9(11) . . . . ?
C21 C22 C23 N3 -81.4(13) . . . . ?
N3 C24 C25 N4 -78.8(14) . . . . ?
N4 C26 C27 C28A 167.0(10) . . . . ?
C26 C27 C28A N2 100.2(13) . . . . ?
N3 C29 C30 C31 104.3(15) . . . . ?
N3 C29 C30 C35 -73.0(17) . . . . ?
C35 C30 C31 C32 0(2) . . . . ?
C29 C30 C31 C32 -177.4(14) . . . . ?
C30 C31 C32 C33 2(2) . . . . ?
C30 C31 C32 C45 -179.1(14) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C45 C32 C33 C34 -178.7(14) . . . . ?
C32 C33 C34 C35 -4(2) . . . . ?
C32 C33 C34 O6A -178.2(14) . . . . ?
O6A C34 C35 O5 0(2) . . . . ?
C33 C34 C35 O5 -174.1(12) . . . . ?
O6A C34 C35 C30 -179.6(13) . . . . ?
C33 C34 C35 C30 7(2) . . . . ?
C31 C30 C35 C34 -4(2) . . . . ?
C29 C30 C35 C34 173.1(14) . . . . ?
C31 C30 C35 O5 176.4(12) . . . . ?
C29 C30 C35 O5 -6.2(19) . . . . ?
N4 C36 C37 C38 -137.7(12) 2_655 . . . ?
N4 C36 C37 C42 44.0(15) 2_655 . . . ?
C42 C37 C38 C39 -1(2) . . . . ?
C36 C37 C38 C39 -179.5(13) . . . . ?
C37 C38 C39 C40 2(2) . . . . ?
C37 C38 C39 C46 -175.8(13) . . . . ?
C38 C39 C40 C41 -1(2) . . . . ?
C46 C39 C40 C41 177.3(13) . . . . ?
C39 C40 C41 O8 -179.3(13) . . . . ?
C39 C40 C41 C42 -2(2) . . . . ?
O8 C41 C42 O7 1.4(17) . . . . ?
C40 C41 C42 O7 -176.5(12) . . . . ?
O8 C41 C42 C37 -179.4(11) . . . . ?
C40 C41 C42 C37 2.8(19) . . . . ?
C38 C37 C42 O7 177.9(11) . . . . ?
C36 C37 C42 O7 -3.8(17) . . . . ?
C38 C37 C42 C41 -1.3(18) . . . . ?
C36 C37 C42 C41 177.0(12) . . . . ?
C6 C7 N1 C8 -170.6(10) . . . . ?
C6 C7 N1 C21 64.3(13) . . . . ?
C6 C7 N1 Co1 -55.8(12) . . . . ?
C9 C8 N1 C7 172.0(11) . . . . ?
C9 C8 N1 C21 -63.2(14) . . . . ?
C9 C8 N1 Co1 51.5(12) . . . . ?
C22 C21 N1 C7 65.9(14) . . . . ?
C22 C21 N1 C8 -59.6(15) . . . . ?
C22 C21 N1 Co1 -171.3(9) . . . . ?
C8 C9 N2 C10 -86.7(14) . . . . ?
C8 C9 N2 C28A 155.0(11) . . . . ?
C8 C9 N2 Co1 23.3(13) . . . . ?
C11 C10 N2 C9 -178.6(11) . . . . ?
C11 C10 N2 C28A -58.2(14) . . . . ?
C11 C10 N2 Co1 69.0(12) . . . . ?
C27 C28A N2 C9 -70.6(14) . . . . ?
C27 C28A N2 C10 170.0(10) . . . . ?
C27 C28A N2 Co1 53.6(13) . . . . ?
C22 C23 N3 C24 152.1(11) . . . . ?
C22 C23 N3 C29 -85.3(13) . . . . ?
C25 C24 N3 C23 -89.4(13) . . . . ?
C25 C24 N3 C29 148.7(11) . . . . ?
C30 C29 N3 C23 174.4(12) . . . . ?
C30 C29 N3 C24 -63.5(15) . . . . ?
C27 C26 N4 C25 81.6(13) . . . . ?
C27 C26 N4 C36 -147.9(11) . . . 2_655 ?
C24 C25 N4 C26 75.1(14) . . . . ?
C24 C25 N4 C36 -55.7(15) . . . 2_655 ?
C2 C1 O1 Co1 130.1(11) . . . . ?
C6 C1 O1 Co1 -50.8(15) . . . . ?
C2 C1 O1 Dy1 6.1(18) . . . . ?
C6 C1 O1 Dy1 -174.7(9) . . . . ?
O3N N1N O1N Dy1 172.7(11) . . . . ?
O2N N1N O1N Dy1 -6.1(12) . . . . ?
O2S C1S O1S Dy1 30(2) . . . . ?
C2S C1S O1S Dy1 -149.7(10) . . . . ?
C3 C2 O2 C17 -20(2) . . . . ?
C1 C2 O2 C17 158.8(13) . . . . ?
C3 C2 O2 Dy1 174.9(11) . . . . ?
C1 C2 O2 Dy1 -6.7(14) . . . . ?
O3N N1N O2N Dy1 -172.8(12) . . . . ?
O1N N1N O2N Dy1 6.0(11) . . . . ?
O1S C1S O2S Co1 -19.7(18) . . . . ?
C2S C1S O2S Co1 159.7(9) . . . . ?
C15 C16 O3 Co1 -137.9(11) . . . . ?
C11 C16 O3 Co1 44.1(16) . . . . ?
C15 C16 O3 Dy1 5.0(18) . . . . ?
C11 C16 O3 Dy1 -173.0(9) . . . . ?
C14 C15 O4 C18 -9(2) . . . . ?
C16 C15 O4 C18 171.2(12) . . . . ?
C14 C15 O4 Dy1 169.3(13) . . . . ?
C16 C15 O4 Dy1 -10.8(15) . . . . ?
C35 C34 O6A C43 170.2(14) . . . . ?
C33 C34 O6A C43 -16(2) . . . . ?
C41 C42 O7 Dy1 -9.4(16) . . . . ?
C37 C42 O7 Dy1 171.4(8) . . . . ?
C42 C41 O8 C44 -175.4(13) . . . . ?
C40 C41 O8 C44 2(2) . . . . ?
C42 C41 O8 Dy1 4.7(14) . . . . ?
C40 C41 O8 Dy1 -177.6(11) . . . . ?

_refine_diff_density_max         3.298
_refine_diff_density_min         -2.848
_refine_diff_density_rms         0.208


# start Validation Reply Form
_vrf_PLAT601_Compound3           
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        179 Ang**3
RESPONSE: The crystal structure contains many disordered solvent molecules
that cannot be correctly refined, because they are partially evaporated from
the solid. In fact, squeeze routine indicates that the present void contains
no more electrons, corroborating the absence of solvent in the region. 
;
_vrf_PLAT971_Compound3           
;
PROBLEM: Check Calcd Resid. Dens.  0.98Ang From Dy1             3.12 eA-3  
RESPONSE: These electron density maxima is usually found for complexes 
consisting of lanthanides(III), which contain too much electrons compared to
the neighbouring atoms.
;
_vrf_PLAT972_Compound3           
;
PROBLEM: Check Calcd Resid. Dens.  1.42Ang From N2             -2.82 eA-3  
RESPONSE: The occurrence of so negative electron density maxima seems to be
related to the disordered molecules, which are apparently absent in the 
structure. This fact, in additon to the occurrence of heavy atoms in the
complex, seems to distort the electron density map, assigning less than 
enough density to the lighter atoms of the complex.
;
# end Validation Reply Form


_chemical_properties_physical    Heat-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_Compound1
_database_code_depnum_ccdc_archive 'CCDC 2226685'
loop_
_audit_author_name
_audit_author_address
'Antonio Rodriguez-Dieguez'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2022-12-15 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6


_chemical_name_systematic        Compound1
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C50 H66 Dy2 N8 O24 Zn2, C54 H72 Dy2 N6 O22 Zn2, 4 (C H Cl3), 2 (C H4 O)'
_chemical_formula_sum            'C110 H150 Cl12 Dy4 N14 O48 Zn4'
_chemical_formula_weight         3773.31

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'
Zn Zn 0.2839 1.4301 '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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

_cell_length_a                   22.4610(7)
_cell_length_b                   11.6306(4)
_cell_length_c                   26.5609(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.4880(10)
_cell_angle_gamma                90
_cell_volume                     6879.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    164959
_cell_measurement_theta_min      2.336
_cell_measurement_theta_max      28.759

# SQUEEZE RESULTS (Version =  31017)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.002 0.001 819 440 ' '
2 0.500 0.423 0.750 305 160 ' '
3 0.500 0.577 0.250 305 160 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 0.914
2 0 0 1.829
0 1 0 1.751
1 1 0 1.975
-1 1 1 2.078
0 1 1 1.914
1 1 1 2.164
-1 0 2 1.691
0 0 2 1.547
1 0 2 1.897
-2 0 4 3.383
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL shelx     P 2/c        R = 0.12
CELL   22.4610   11.6306   26.5609     90.00     97.49     90.00
SPGR P2/c
# Solvent Accessible Volume =      1421
# Electrons Found in S.A.V. =       760
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.444 0.657 0.298 !      23.26 eA-3
C102 0.038 0.413 0.304 !      22.77 eA-3
C103 0.527 0.652 0.399 !      19.35 eA-3
C104 1.000 0.641 0.247 !      17.90 eA-3
C105 0.513 0.460 0.319 !      17.80 eA-3
C106 0.079 0.075 0.750 !      14.96 eA-3
C107 0.018 0.898 0.335 !      13.67 eA-3
C108 0.994 0.118 0.278 !      11.53 eA-3
C109 0.476 0.566 0.346 !       8.53 eA-3
C110 0.064 0.113 0.626 !       7.36 eA-3
C111 0.961 0.994 0.302 !       5.59 eA-3
C112 0.029 0.899 0.164 !       5.23 eA-3
C113 1.000 1.000 0.000 !       4.98 eA-3
C114 0.013 0.910 0.024 !       4.57 eA-3
C115 0.985 0.478 0.268 !       4.34 eA-3
Q116 0.463 0.093 0.570 !       3.16 eA-3
Q117 0.515 0.953 0.455 !       2.45 eA-3
C118 1.000 0.406 0.255 !       1.92 eA-3
C119 0.485 0.608 0.309 !       1.90 eA-3
C120 1.000 0.734 0.753 !       1.80 eA-3
C121 0.990 0.203 0.228 !       1.73 eA-3
Q122 0.711 0.297 0.682 !       1.70 eA-3
C123 0.018 0.562 0.266 !       1.67 eA-3
C124 0.967 0.499 0.218 !       1.65 eA-3
Q125 0.968 0.478 0.162 !       1.63 eA-3
C126 0.478 0.650 0.252 !       1.56 eA-3
C127 0.532 0.375 0.324 !       1.55 eA-3
Q128 0.052 0.432 0.265 !       1.55 eA-3
C129 0.502 0.639 0.158 !       1.55 eA-3
C130 0.561 0.570 0.812 !       1.54 eA-3
C131 0.484 0.521 0.844 !       1.52 eA-3
C132 0.500 0.469 0.699 !       1.52 eA-3
C133 0.993 0.917 0.297 !       1.49 eA-3
C134 1.000 0.813 0.747 !       1.48 eA-3
C135 0.959 0.919 0.279 !       1.46 eA-3
C136 0.030 0.331 0.307 !       1.40 eA-3
C137 1.000 0.047 0.250 !       1.36 eA-3
Q138 0.516 0.559 0.404 !       1.36 eA-3
C139 0.032 0.049 0.759 !       1.35 eA-3
C140 1.001 0.955 0.695 !       1.35 eA-3
C141 0.033 1.007 0.787 !       1.33 eA-3
C142 0.036 0.787 0.751 !       1.32 eA-3
C143 1.001 0.018 0.681 !       1.29 eA-3
C144 0.977 0.395 0.161 !       1.27 eA-3
C145 0.461 0.590 0.706 !       1.26 eA-3
C146 0.015 0.158 0.737 !       1.26 eA-3
Q147 0.733 0.349 0.320 !       1.25 eA-3
C148 0.006 0.098 0.762 !       1.22 eA-3
C149 0.976 0.717 0.725 !       1.20 eA-3
C150 0.970 0.301 0.715 !       1.19 eA-3
C151 0.959 0.829 0.180 !       1.19 eA-3
C152 0.508 0.707 0.124 !       1.19 eA-3
Q153 0.979 0.858 0.571 !       1.17 eA-3
C154 0.021 0.743 0.246 !       1.17 eA-3
Q155 0.985 0.014 0.842 !       1.17 eA-3
C156 0.525 0.464 0.736 !       1.16 eA-3
Q157 0.475 0.284 0.248 !       1.16 eA-3
Q158 0.446 0.448 0.868 !       1.16 eA-3
Q159 0.539 0.268 0.879 !       1.15 eA-3
Q160 0.948 0.578 0.194 !       1.14 eA-3
C161 0.986 0.656 0.758 !       1.14 eA-3
C162 0.052 0.364 0.276 !       1.13 eA-3
Q163 0.256 0.417 0.158 !       1.13 eA-3
C164 0.983 0.687 0.791 !       1.10 eA-3
Q165 0.335 0.606 0.886 !       1.09 eA-3
C166 0.009 0.008 0.220 !       1.09 eA-3
C167 0.424 0.736 0.280 !       1.09 eA-3
Q168 0.945 0.537 0.242 !       1.09 eA-3
C169 0.945 0.067 0.229 !       1.08 eA-3
C170 0.523 0.481 0.280 !       1.07 eA-3
C171 0.008 0.784 0.288 !       1.07 eA-3
Q172 0.571 0.379 0.907 !       1.06 eA-3
Q173 0.506 0.706 0.768 !       1.06 eA-3
Q174 0.052 1.001 0.164 !       1.05 eA-3
C175 0.541 0.535 0.303 !       1.05 eA-3
Q176 0.567 0.701 0.394 !       1.05 eA-3
Q177 0.919 0.437 0.201 !       1.04 eA-3
C178 0.936 0.112 0.719 !       1.04 eA-3
Q179 0.451 0.917 0.209 !       1.04 eA-3
Q180 0.069 0.206 0.283 !       1.04 eA-3
C181 0.025 0.617 0.734 !       1.04 eA-3
Q182 0.523 0.875 0.457 !       1.04 eA-3
C183 0.970 0.469 0.297 !       1.04 eA-3
Q184 0.992 0.622 0.414 !       1.03 eA-3
Q185 0.955 0.611 0.794 !       1.03 eA-3
Q186 0.532 0.517 0.375 !       1.03 eA-3
C187 0.530 0.220 0.787 !       1.03 eA-3
C188 0.013 0.919 0.378 !       1.02 eA-3
C189 0.500 0.750 0.256 !       1.02 eA-3
Q190 0.944 0.065 0.321 !       1.02 eA-3
Q191 0.522 0.778 0.778 !       0.99 eA-3
Q192 0.907 0.943 0.362 !       0.98 eA-3
Q193 0.013 0.535 0.348 !       0.98 eA-3
C194 0.516 0.300 0.600 !       0.98 eA-3
C195 0.508 0.342 0.317 !       0.98 eA-3
C196 0.008 0.303 0.711 !       0.97 eA-3
C197 0.954 0.141 0.231 !       0.97 eA-3
Q198 0.562 0.414 0.278 !       0.95 eA-3
C199 0.407 0.281 0.805 !       0.95 eA-3
;
_exptl_crystal_description       rhombic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    none
_exptl_crystal_F_000             3760
_exptl_transmission_factor_min   0.000
_exptl_transmission_factor_max   0.000
_exptl_absorpt_coefficient_mu    3.151
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            164959
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.336
_diffrn_reflns_theta_max         28.759
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17844
_reflns_number_gt                16076
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0166P)²+33.3775P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17844
_refine_ls_number_parameters     796
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0774
_refine_ls_wR_factor_gt          0.0754
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.006
_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
Dy1A Dy 0.32122(2) 0.36176(2) 0.40245(2) 0.01348(4) Uani 1 1 d . . . . .
Dy1B Dy 0.81141(2) 0.18045(2) 0.39353(2) 0.01104(4) Uani 1 1 d . . . . .
Zn1A Zn 0.39088(2) 0.11869(4) 0.44930(2) 0.01536(8) Uani 1 1 d . . . . .
Zn1B Zn 0.89312(2) 0.37953(3) 0.46658(2) 0.00896(7) Uani 1 1 d . . . . .
C1A C 0.32575(15) 0.2637(3) 0.51695(13) 0.0152(7) Uani 1 1 d . . . . .
C1B C 0.83940(14) 0.4397(3) 0.36073(12) 0.0122(6) Uani 1 1 d . . . . .
C1C C 0.46735(16) 0.3195(3) 0.44852(14) 0.0186(7) Uani 1 1 d . . . . .
C1D C 0.96241(17) 0.2201(3) 0.41535(16) 0.0240(8) Uani 1 1 d . . . . .
C1E C 0.77733(17) -0.0089(3) 0.33175(13) 0.0178(7) Uani 1 1 d . . . . .
C2A C 0.31981(15) 0.3792(3) 0.53035(13) 0.0167(7) Uani 1 1 d . . . . .
C2B C 0.83531(15) 0.3910(3) 0.31186(13) 0.0143(6) Uani 1 1 d . . . . .
C2C C 0.52772(18) 0.3755(4) 0.46220(18) 0.0303(9) Uani 1 1 d . . . . .
H2C1 H 0.524392 0.458071 0.455025 0.045 Uiso 1 1 calc R U . . .
H2C2 H 0.556711 0.341098 0.442081 0.045 Uiso 1 1 calc R U . . .
H2C3 H 0.541363 0.363783 0.498406 0.045 Uiso 1 1 calc R U . . .
C2E C 0.7584(2) -0.0896(4) 0.28999(18) 0.0331(10) Uani 1 1 d . . . . .
H98A H 0.717655 -0.070406 0.274473 0.050 Uiso 1 1 calc R U . . .
H98B H 0.759078 -0.168216 0.303321 0.050 Uiso 1 1 calc R U . . .
H98C H 0.786013 -0.083875 0.264381 0.050 Uiso 1 1 calc R U . . .
C3A C 0.31794(16) 0.4105(3) 0.58050(14) 0.0201(7) Uani 1 1 d . . . . .
H15B H 0.314630 0.489318 0.589159 0.024 Uiso 1 1 calc R U . . .
C3B C 0.83533(18) 0.4600(3) 0.26925(14) 0.0208(8) Uani 1 1 d . . . . .
H42A H 0.831034 0.426529 0.236353 0.025 Uiso 1 1 calc R U . . .
C4A C 0.32093(16) 0.3264(4) 0.61828(14) 0.0215(8) Uani 1 1 d . . . . .
C4B C 0.8417(2) 0.5789(4) 0.27493(14) 0.0251(8) Uani 1 1 d . . . . .
C5A C 0.32404(17) 0.2119(4) 0.60449(14) 0.0221(8) Uani 1 1 d . . . . .
H17B H 0.324610 0.154429 0.629948 0.027 Uiso 1 1 calc R U . . .
C5B C 0.84880(17) 0.6269(3) 0.32330(13) 0.0191(7) Uani 1 1 d . . . . .
H44A H 0.854802 0.707395 0.327164 0.023 Uiso 1 1 calc R U . . .
C6A C 0.32640(16) 0.1782(3) 0.55387(13) 0.0177(7) Uani 1 1 d . . . . .
C6B C 0.84725(15) 0.5579(3) 0.36650(13) 0.0136(6) Uani 1 1 d . . . . .
C7A C 0.32333(18) 0.0545(4) 0.53672(14) 0.0230(8) Uani 1 1 d . . . . .
H11C H 0.319284 0.005384 0.566512 0.028 Uiso 1 1 calc R U . . .
H11D H 0.286519 0.044280 0.512247 0.028 Uiso 1 1 calc R U . . .
C7B C 0.84762(15) 0.6098(3) 0.41871(12) 0.0140(6) Uani 1 1 d . . . . .
H38A H 0.854742 0.693509 0.416087 0.017 Uiso 1 1 calc R U . . .
H38B H 0.807097 0.599912 0.428935 0.017 Uiso 1 1 calc R U . . .
C8A C 0.35767(18) -0.0973(3) 0.48404(15) 0.0213(8) Uani 1 1 d . . . . .
H10C H 0.318428 -0.085586 0.462975 0.026 Uiso 1 1 calc R U . . .
H10D H 0.352796 -0.159219 0.508772 0.026 Uiso 1 1 calc R U . . .
C8B C 0.87128(15) 0.5941(3) 0.50986(12) 0.0118(6) Uani 1 1 d . . . . .
H9A1 H 0.828614 0.571590 0.508706 0.014 Uiso 1 1 calc R U . . .
H9A2 H 0.873869 0.678468 0.514490 0.014 Uiso 1 1 calc R U . . .
C9A C 0.4038(2) -0.1342(4) 0.45022(17) 0.0310(10) Uani 1 1 d . . . . .
H9B1 H 0.441911 -0.153773 0.471565 0.037 Uiso 1 1 calc R U . . .
H9B2 H 0.389272 -0.203837 0.430991 0.037 Uiso 1 1 calc R U . . .
C9B C 0.90779(15) 0.5358(3) 0.55488(12) 0.0123(6) Uani 1 1 d . . . . .
H10A H 0.949926 0.562560 0.557573 0.015 Uiso 1 1 calc R U . . .
H10B H 0.891672 0.558216 0.586431 0.015 Uiso 1 1 calc R U . . .
C10A C 0.36981(17) -0.0541(3) 0.36722(16) 0.0218(8) Uani 1 1 d . . . . .
H38C H 0.374155 -0.131520 0.352622 0.026 Uiso 1 1 calc R U . . .
H38D H 0.328876 -0.048515 0.377032 0.026 Uiso 1 1 calc R U . . .
C10B C 0.84830(14) 0.3670(3) 0.56698(12) 0.0118(6) Uani 1 1 d . . . . .
H11A H 0.847206 0.392377 0.602422 0.014 Uiso 1 1 calc R U . . .
H11B H 0.814368 0.404384 0.545591 0.014 Uiso 1 1 calc R U . . .
C11A C 0.37671(15) 0.0346(3) 0.32741(14) 0.0170(7) Uani 1 1 d . . . . .
C11B C 0.83914(15) 0.2385(3) 0.56439(13) 0.0136(6) Uani 1 1 d . . . . .
C12A C 0.39527(17) 0.0069(4) 0.28037(15) 0.0241(8) Uani 1 1 d . . . . .
H44B H 0.405096 -0.070644 0.273761 0.029 Uiso 1 1 calc R U . . .
C12B C 0.83232(16) 0.1716(3) 0.60682(13) 0.0159(7) Uani 1 1 d . . . . .
H17A H 0.835211 0.207487 0.639182 0.019 Uiso 1 1 calc R U . . .
C13A C 0.39963(19) 0.0889(4) 0.24348(15) 0.0296(10) Uani 1 1 d . . . . .
C13B C 0.82146(19) 0.0544(3) 0.60327(14) 0.0219(8) Uani 1 1 d . . . . .
C14A C 0.38477(17) 0.2024(4) 0.25338(14) 0.0249(9) Uani 1 1 d . . . . .
H42B H 0.386808 0.259795 0.228204 0.030 Uiso 1 1 calc R U . . .
C14B C 0.81860(17) 0.0008(3) 0.55554(14) 0.0191(7) Uani 1 1 d . . . . .
H15A H 0.812374 -0.079824 0.552449 0.023 Uiso 1 1 calc R U . . .
C15A C 0.36707(15) 0.2319(3) 0.29972(13) 0.0168(7) Uani 1 1 d . . . . .
C15B C 0.82490(15) 0.0663(3) 0.51324(13) 0.0139(6) Uani 1 1 d . . . . .
C16A C 0.36374(15) 0.1484(3) 0.33740(13) 0.0153(7) Uani 1 1 d . . . . .
C16B C 0.83456(14) 0.1851(3) 0.51677(12) 0.0122(6) Uani 1 1 d . . . . .
C17A C 0.30898(18) 0.5738(4) 0.50141(16) 0.0253(8) Uani 1 1 d . . . . .
H19D H 0.307118 0.619985 0.470380 0.038 Uiso 1 1 calc R U . . .
H19E H 0.271671 0.583495 0.516390 0.038 Uiso 1 1 calc R U . . .
H19F H 0.343046 0.599138 0.525715 0.038 Uiso 1 1 calc R U . . .
C17B C 0.8386(3) 0.2154(5) 0.26457(19) 0.0448(11) Uani 1 1 d . U . . .
H46A H 0.835063 0.132030 0.268701 0.067 Uiso 1 1 calc R U . . .
H46B H 0.807365 0.242054 0.237902 0.067 Uiso 1 1 calc R U . . .
H46C H 0.878225 0.233694 0.255049 0.067 Uiso 1 1 calc R U . . .
C18A C 0.3360(3) 0.4219(4) 0.27195(17) 0.0391(12) Uani 1 1 d . . . . .
H46D H 0.325630 0.496717 0.285341 0.059 Uiso 1 1 calc R U . . .
H46E H 0.370501 0.430754 0.253130 0.059 Uiso 1 1 calc R U . . .
H46F H 0.301688 0.391977 0.249179 0.059 Uiso 1 1 calc R U . . .
C18B C 0.83124(18) -0.0945(3) 0.45741(14) 0.0202(7) Uani 1 1 d . . . . .
H19A H 0.827048 -0.113370 0.421166 0.030 Uiso 1 1 calc R U . . .
H19B H 0.871953 -0.113472 0.473155 0.030 Uiso 1 1 calc R U . . .
H19C H 0.802025 -0.138847 0.473777 0.030 Uiso 1 1 calc R U . . .
C19A C 0.4274(2) -0.0118(5) 0.5527(2) 0.0530(17) Uani 1 1 d . . . . .
H1B1 H 0.410369 -0.027826 0.584475 0.064 Uiso 1 1 d . U . . .
H1B2 H 0.446406 -0.084441 0.543060 0.064 Uiso 1 1 d . U . . .
C19B C 0.95287(15) 0.6174(3) 0.45942(13) 0.0140(6) Uani 1 1 d . . . . .
H8A1 H 0.980707 0.586693 0.488249 0.017 Uiso 1 1 calc R U . . .
H8A2 H 0.948944 0.701089 0.464948 0.017 Uiso 1 1 calc R U . . .
C20B C 1.01900(14) 0.4004(3) 0.58891(12) 0.0136(6) Uani 1 1 d . . . . .
H7A1 H 1.017914 0.483732 0.596298 0.016 Uiso 1 1 calc R U . . .
H7A2 H 1.044522 0.362971 0.617468 0.016 Uiso 1 1 calc R U . . .
C21A C 0.47553(18) -0.0500(4) 0.39710(15) 0.0256(9) Uani 1 1 d . . . . .
H8B1 H 0.482063 0.020821 0.377789 0.031 Uiso 1 1 d . U . . .
H8B2 H 0.474640 -0.115094 0.373080 0.031 Uiso 1 1 d . U . . .
C21B C 0.95550(14) 0.3520(3) 0.58567(13) 0.0139(6) Uani 1 1 d . . . . .
H1A1 H 0.957174 0.270001 0.576024 0.017 Uiso 1 1 calc R U . . .
H1A2 H 0.943446 0.354652 0.620198 0.017 Uiso 1 1 calc R U . . .
C22A C 0.3212(2) 0.3630(4) 0.67285(15) 0.0322(10) Uani 1 1 d . . . . .
H18D H 0.318669 0.446970 0.674606 0.048 Uiso 1 1 calc R U . . .
H18E H 0.286622 0.328858 0.686350 0.048 Uiso 1 1 calc R U . . .
H18F H 0.358348 0.336818 0.693013 0.048 Uiso 1 1 calc R U . . .
C22B C 0.8404(3) 0.6544(4) 0.22843(16) 0.0449(14) Uani 1 1 d . . . . .
H45A H 0.835072 0.606427 0.197848 0.067 Uiso 1 1 calc R U . . .
H45B H 0.806953 0.708913 0.227315 0.067 Uiso 1 1 calc R U . . .
H45C H 0.878273 0.696855 0.230002 0.067 Uiso 1 1 calc R U . . .
C23A C 0.4205(3) 0.0577(6) 0.19341(17) 0.0500(15) Uani 1 1 d . . . . .
H45D H 0.420673 0.126733 0.172258 0.075 Uiso 1 1 calc R U . . .
H45E H 0.461122 0.025686 0.199569 0.075 Uiso 1 1 calc R U . . .
H45F H 0.393146 0.000556 0.175924 0.075 Uiso 1 1 calc R U . . .
C23B C 0.8131(3) -0.0164(4) 0.64985(16) 0.0381(12) Uani 1 1 d . . . . .
H18A H 0.805934 -0.096938 0.639953 0.057 Uiso 1 1 calc R U . . .
H18B H 0.849368 -0.011170 0.674632 0.057 Uiso 1 1 calc R U . . .
H18C H 0.778659 0.013032 0.665026 0.057 Uiso 1 1 calc R U . . .
N1A N 0.37603(14) 0.0122(3) 0.51233(11) 0.0180(6) Uani 1 1 d . . . . .
N1B N 0.89261(12) 0.5630(2) 0.46044(10) 0.0100(5) Uani 1 1 d . . . . .
N2A N 0.41490(15) -0.0410(3) 0.41390(12) 0.0211(7) Uani 1 1 d . . . . .
N2B N 0.90631(12) 0.4080(2) 0.54998(10) 0.0097(5) Uani 1 1 d . . . . .
N3A N 0.19710(14) 0.3084(3) 0.37194(13) 0.0214(7) Uani 1 1 d . . . . .
N3B N 0.68898(13) 0.2635(3) 0.38592(12) 0.0182(6) Uani 1 1 d . . . . .
N4A N 0.30291(16) 0.5986(3) 0.37196(16) 0.0305(8) Uani 1 1 d . . . . .
O1A O 0.32891(11) 0.2368(2) 0.46825(9) 0.0152(5) Uani 1 1 d . . . . .
O1B O 0.83463(10) 0.3706(2) 0.40040(8) 0.0121(5) Uani 1 1 d . . . . .
O1C O 0.42422(11) 0.3781(2) 0.42714(10) 0.0208(5) Uani 1 1 d . . . . .
O1D O 0.91620(12) 0.1639(2) 0.39991(11) 0.0223(6) Uani 1 1 d . . . . .
O2A O 0.31647(12) 0.4549(2) 0.48930(10) 0.0193(5) Uani 1 1 d . . . . .
O2B O 0.83145(12) 0.2716(2) 0.31152(9) 0.0169(5) Uani 1 1 d . U . . .
O2C O 0.46460(11) 0.2133(2) 0.45952(10) 0.0208(6) Uani 1 1 d . . . . .
O2D O 0.96414(11) 0.3116(2) 0.44176(10) 0.0170(5) Uani 1 1 d . . . . .
O3A O 0.34755(12) 0.1799(2) 0.38241(9) 0.0168(5) Uani 1 1 d . . . . .
O3B O 0.83858(11) 0.2459(2) 0.47439(9) 0.0137(5) Uani 1 1 d . . . . .
O4A O 0.35128(12) 0.3423(2) 0.31364(10) 0.0207(5) Uani 1 1 d . . . . .
O4B O 0.82053(12) 0.0261(2) 0.46347(9) 0.0160(5) Uani 1 1 d . . . . .
O5A O 0.21674(12) 0.3284(3) 0.41801(10) 0.0235(6) Uani 1 1 d . . . . .
O5B O 0.71567(12) 0.2153(2) 0.42598(10) 0.0200(5) Uani 1 1 d . . . . .
O6A O 0.23561(12) 0.3047(3) 0.34138(10) 0.0244(6) Uani 1 1 d . . . . .
O6B O 0.72013(12) 0.2804(2) 0.35046(10) 0.0215(6) Uani 1 1 d . . . . .
O7A O 0.14341(13) 0.2937(3) 0.35771(13) 0.0380(8) Uani 1 1 d . . . . .
O7B O 0.63614(13) 0.2918(3) 0.38277(13) 0.0355(8) Uani 1 1 d . . . . .
O8A O 0.35451(12) 0.5578(2) 0.38723(13) 0.0284(7) Uani 1 1 d . . . . .
O8B O 0.83248(12) 0.0162(2) 0.34358(10) 0.0210(6) Uani 1 1 d . . . . .
O9A O 0.25878(12) 0.5314(2) 0.37313(13) 0.0298(7) Uani 1 1 d . . . . .
O9B O 0.73894(12) 0.0391(2) 0.35508(11) 0.0238(6) Uani 1 1 d . . . . .
O10A O 0.29621(17) 0.6998(3) 0.35867(19) 0.0567(11) Uani 1 1 d . . . . .
C201 C 0.4629(3) 0.0829(7) 0.5710(3) 0.0170(10) Uani 0.5 1 d . U P A 1
C2D1 C 1.0268(8) 0.174(2) 0.4114(6) 0.043(4) Uani 0.5 1 d . U P B 1
C202 C 0.4828(3) 0.0431(7) 0.5506(3) 0.0184(11) Uani 0.5 1 d . U P A 2
C2D2 C 1.0171(8) 0.186(2) 0.3899(6) 0.043(4) Uani 0.5 1 d . U P B 2


_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
Dy1A O1A 2.262(2) . ?
Dy1A O3A 2.278(2) . ?
Dy1A O1C 2.329(3) . ?
Dy1A O6A 2.441(3) . ?
Dy1A O8A 2.449(3) . ?
Dy1A O5A 2.466(3) . ?
Dy1A O9A 2.486(3) . ?
Dy1A O4A 2.547(3) . ?
Dy1A O2A 2.563(3) . ?
Dy1A N3A 2.868(3) . ?
Dy1A N4A 2.885(3) . ?
Dy1A Zn1A 3.3884(4) . ?
Dy1B O1B 2.274(2) . ?
Dy1B O3B 2.285(2) . ?
Dy1B O1D 2.346(3) . ?
Dy1B O8B 2.407(3) . ?
Dy1B O9B 2.441(3) . ?
Dy1B O5B 2.452(3) . ?
Dy1B O6B 2.500(3) . ?
Dy1B O2B 2.515(2) . ?
Dy1B O4B 2.572(2) . ?
Dy1B C1E 2.793(3) . ?
Dy1B N3B 2.897(3) . ?
Dy1B Zn1B 3.4009(4) . ?
Zn1A O2C 1.977(3) . ?
Zn1A O3A 2.040(3) . ?
Zn1A O1A 2.064(2) . ?
Zn1A N1A 2.143(3) . ?
Zn1A N2A 2.181(3) . ?
Zn1B O2D 1.969(2) . ?
Zn1B O3B 2.007(2) . ?
Zn1B O1B 2.055(2) . ?
Zn1B N1B 2.140(3) . ?
Zn1B N2B 2.221(3) . ?
C1A O1A 1.341(4) . ?
C1A C6A 1.395(5) . ?
C1A C2A 1.401(5) . ?
C1B O1B 1.341(4) . ?
C1B C6B 1.392(5) . ?
C1B C2B 1.408(5) . ?
C1C O1C 1.257(4) . ?
C1C O2C 1.273(5) . ?
C1C C2C 1.506(5) . ?
C1D O1D 1.250(5) . ?
C1D O2D 1.273(4) . ?
C1D C2D2 1.528(19) . ?
C1D C2D1 1.561(18) . ?
C1E O9B 1.256(5) . ?
C1E O8B 1.272(5) . ?
C1E C2E 1.473(5) . ?
C2A C3A 1.387(5) . ?
C2A O2A 1.396(4) . ?
C2B C3B 1.388(5) . ?
C2B O2B 1.392(4) . ?
C3A C4A 1.397(6) . ?
C3B C4B 1.396(6) . ?
C4A C5A 1.385(6) . ?
C4A C22A 1.510(5) . ?
C4B C5B 1.390(5) . ?
C4B C22B 1.513(5) . ?
C5A C6A 1.408(5) . ?
C5B C6B 1.404(5) . ?
C6A C7A 1.508(5) . ?
C6B C7B 1.511(5) . ?
C7A N1A 1.504(5) . ?
C7B N1B 1.502(4) . ?
C8A N1A 1.509(5) . ?
C8A C9A 1.519(5) . ?
C8B N1B 1.499(4) . ?
C8B C9B 1.519(5) . ?
C9A N2A 1.493(5) . ?
C9B N2B 1.492(4) . ?
C10A C11A 1.500(5) . ?
C10A N2A 1.503(5) . ?
C10B C11B 1.508(5) . ?
C10B N2B 1.511(4) . ?
C11A C16A 1.388(5) . ?
C11A C12A 1.405(5) . ?
C11B C12B 1.395(5) . ?
C11B C16B 1.401(5) . ?
C12A C13A 1.380(6) . ?
C12B C13B 1.386(5) . ?
C13A C14A 1.395(6) . ?
C13A C23A 1.510(6) . ?
C13B C14B 1.407(5) . ?
C13B C23B 1.518(5) . ?
C14A C15A 1.385(5) . ?
C14B C15B 1.380(5) . ?
C15A O4A 1.395(4) . ?
C15A C16A 1.404(5) . ?
C15B O4B 1.394(4) . ?
C15B C16B 1.399(5) . ?
C16A O3A 1.345(4) . ?
C16B O3B 1.342(4) . ?
C17A O2A 1.435(5) . ?
C17B O2B 1.435(5) . ?
C18A O4A 1.450(5) . ?
C18B O4B 1.435(4) . ?
C19A C202 1.404(9) . ?
C19A C201 1.408(9) . ?
C19A N1A 1.496(5) . ?
C19B N1B 1.498(4) . ?
C19B C20B 1.517(5) 3_766 ?
C20B C21B 1.525(4) . ?
C21A N2A 1.491(5) . ?
C21A C201 1.572(8) 3_656 ?
C21A C202 1.573(8) 3_656 ?
C21B N2B 1.506(4) . ?
N3A O7A 1.228(4) . ?
N3A O6A 1.262(4) . ?
N3A O5A 1.267(4) . ?
N3B O7B 1.224(4) . ?
N3B O6B 1.260(4) . ?
N3B O5B 1.280(4) . ?
N4A O10A 1.232(5) . ?
N4A O9A 1.266(4) . ?
N4A O8A 1.269(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Dy1A O3A 65.67(9) . . ?
O1A Dy1A O1C 82.05(9) . . ?
O3A Dy1A O1C 82.11(9) . . ?
O1A Dy1A O6A 108.23(10) . . ?
O3A Dy1A O6A 78.36(9) . . ?
O1C Dy1A O6A 151.30(9) . . ?
O1A Dy1A O8A 137.00(10) . . ?
O3A Dy1A O8A 137.02(9) . . ?
O1C Dy1A O8A 69.96(9) . . ?
O6A Dy1A O8A 111.99(10) . . ?
O1A Dy1A O5A 75.40(9) . . ?
O3A Dy1A O5A 100.07(10) . . ?
O1C Dy1A O5A 153.87(9) . . ?
O6A Dy1A O5A 51.97(9) . . ?
O8A Dy1A O5A 119.45(9) . . ?
O1A Dy1A O9A 137.30(10) . . ?
O3A Dy1A O9A 144.75(10) . . ?
O1C Dy1A O9A 121.52(9) . . ?
O6A Dy1A O9A 69.16(10) . . ?
O8A Dy1A O9A 51.79(9) . . ?
O5A Dy1A O9A 70.55(9) . . ?
O1A Dy1A O4A 130.97(8) . . ?
O3A Dy1A O4A 65.98(8) . . ?
O1C Dy1A O4A 83.95(9) . . ?
O6A Dy1A O4A 68.98(9) . . ?
O8A Dy1A O4A 78.83(10) . . ?
O5A Dy1A O4A 120.94(9) . . ?
O9A Dy1A O4A 89.26(10) . . ?
O1A Dy1A O2A 65.42(9) . . ?
O3A Dy1A O2A 130.18(8) . . ?
O1C Dy1A O2A 82.44(9) . . ?
O6A Dy1A O2A 126.26(9) . . ?
O8A Dy1A O2A 78.74(10) . . ?
O5A Dy1A O2A 76.32(9) . . ?
O9A Dy1A O2A 81.88(10) . . ?
O4A Dy1A O2A 156.67(9) . . ?
O1A Dy1A N3A 93.02(9) . . ?
O3A Dy1A N3A 90.31(9) . . ?
O1C Dy1A N3A 172.16(9) . . ?
O6A Dy1A N3A 25.93(9) . . ?
O8A Dy1A N3A 117.46(9) . . ?
O5A Dy1A N3A 26.11(9) . . ?
O9A Dy1A N3A 66.13(9) . . ?
O4A Dy1A N3A 94.84(9) . . ?
O2A Dy1A N3A 101.11(9) . . ?
O1A Dy1A N4A 145.47(10) . . ?
O3A Dy1A N4A 148.51(10) . . ?
O1C Dy1A N4A 95.82(10) . . ?
O6A Dy1A N4A 90.11(10) . . ?
O8A Dy1A N4A 25.91(9) . . ?
O5A Dy1A N4A 95.35(10) . . ?
O9A Dy1A N4A 25.92(9) . . ?
O4A Dy1A N4A 82.54(10) . . ?
O2A Dy1A N4A 80.10(10) . . ?
N3A Dy1A N4A 91.69(10) . . ?
O1A Dy1A Zn1A 36.40(6) . . ?
O3A Dy1A Zn1A 35.87(6) . . ?
O1C Dy1A Zn1A 64.55(7) . . ?
O6A Dy1A Zn1A 107.65(7) . . ?
O8A Dy1A Zn1A 134.50(6) . . ?
O5A Dy1A Zn1A 102.19(7) . . ?
O9A Dy1A Zn1A 172.64(7) . . ?
O4A Dy1A Zn1A 95.78(6) . . ?
O2A Dy1A Zn1A 95.36(6) . . ?
N3A Dy1A Zn1A 107.97(7) . . ?
N4A Dy1A Zn1A 160.33(7) . . ?
O1B Dy1B O3B 64.56(8) . . ?
O1B Dy1B O1D 81.76(9) . . ?
O3B Dy1B O1D 79.45(9) . . ?
O1B Dy1B O8B 139.13(9) . . ?
O3B Dy1B O8B 137.27(9) . . ?
O1D Dy1B O8B 72.97(9) . . ?
O1B Dy1B O9B 145.25(9) . . ?
O3B Dy1B O9B 134.36(9) . . ?
O1D Dy1B O9B 125.66(9) . . ?
O8B Dy1B O9B 53.39(9) . . ?
O1B Dy1B O5B 90.78(9) . . ?
O3B Dy1B O5B 75.74(9) . . ?
O1D Dy1B O5B 154.93(9) . . ?
O8B Dy1B O5B 124.69(9) . . ?
O9B Dy1B O5B 71.99(9) . . ?
O1B Dy1B O6B 75.55(9) . . ?
O3B Dy1B O6B 112.20(9) . . ?
O1D Dy1B O6B 145.75(9) . . ?
O8B Dy1B O6B 108.96(9) . . ?
O9B Dy1B O6B 70.08(9) . . ?
O5B Dy1B O6B 51.66(9) . . ?
O1B Dy1B O2B 66.08(8) . . ?
O3B Dy1B O2B 128.14(8) . . ?
O1D Dy1B O2B 78.82(9) . . ?
O8B Dy1B O2B 77.69(9) . . ?
O9B Dy1B O2B 96.10(9) . . ?
O5B Dy1B O2B 119.92(9) . . ?
O6B Dy1B O2B 68.69(9) . . ?
O1B Dy1B O4B 128.68(8) . . ?
O3B Dy1B O4B 64.36(8) . . ?
O1D Dy1B O4B 84.59(9) . . ?
O8B Dy1B O4B 80.88(9) . . ?
O9B Dy1B O4B 79.53(9) . . ?
O5B Dy1B O4B 81.51(9) . . ?
O6B Dy1B O4B 129.65(8) . . ?
O2B Dy1B O4B 155.95(8) . . ?
O1B Dy1B C1E 148.90(9) . . ?
O3B Dy1B C1E 146.50(10) . . ?
O1D Dy1B C1E 99.98(10) . . ?
O8B Dy1B C1E 27.02(10) . . ?
O9B Dy1B C1E 26.71(10) . . ?
O5B Dy1B C1E 98.69(10) . . ?
O6B Dy1B C1E 87.25(10) . . ?
O2B Dy1B C1E 83.67(9) . . ?
O4B Dy1B C1E 82.19(9) . . ?
O1B Dy1B N3B 83.52(8) . . ?
O3B Dy1B N3B 95.13(9) . . ?
O1D Dy1B N3B 165.24(9) . . ?
O8B Dy1B N3B 118.62(9) . . ?
O9B Dy1B N3B 67.67(9) . . ?
O5B Dy1B N3B 26.04(9) . . ?
O6B Dy1B N3B 25.67(9) . . ?
O2B Dy1B N3B 94.27(9) . . ?
O4B Dy1B N3B 105.58(9) . . ?
C1E Dy1B N3B 92.11(10) . . ?
O1B Dy1B Zn1B 36.01(6) . . ?
O3B Dy1B Zn1B 34.81(6) . . ?
O1D Dy1B Zn1B 63.44(6) . . ?
O8B Dy1B Zn1B 136.42(6) . . ?
O9B Dy1B Zn1B 167.90(6) . . ?
O5B Dy1B Zn1B 96.88(6) . . ?
O6B Dy1B Zn1B 107.09(6) . . ?
O2B Dy1B Zn1B 93.61(6) . . ?
O4B Dy1B Zn1B 94.41(5) . . ?
C1E Dy1B Zn1B 163.38(8) . . ?
N3B Dy1B Zn1B 104.46(6) . . ?
O2C Zn1A O3A 102.79(11) . . ?
O2C Zn1A O1A 100.11(11) . . ?
O3A Zn1A O1A 73.72(10) . . ?
O2C Zn1A N1A 115.29(11) . . ?
O3A Zn1A N1A 140.99(11) . . ?
O1A Zn1A N1A 90.89(11) . . ?
O2C Zn1A N2A 106.46(12) . . ?
O3A Zn1A N2A 92.21(11) . . ?
O1A Zn1A N2A 152.18(12) . . ?
N1A Zn1A N2A 85.25(12) . . ?
O2C Zn1A Dy1A 85.67(7) . . ?
O3A Zn1A Dy1A 40.86(7) . . ?
O1A Zn1A Dy1A 40.58(7) . . ?
N1A Zn1A Dy1A 131.11(9) . . ?
N2A Zn1A Dy1A 132.88(9) . . ?
O2D Zn1B O3B 104.83(10) . . ?
O2D Zn1B O1B 98.56(10) . . ?
O3B Zn1B O1B 73.65(9) . . ?
O2D Zn1B N1B 111.78(11) . . ?
O3B Zn1B N1B 141.54(10) . . ?
O1B Zn1B N1B 89.35(10) . . ?
O2D Zn1B N2B 112.65(10) . . ?
O3B Zn1B N2B 90.92(10) . . ?
O1B Zn1B N2B 147.97(10) . . ?
N1B Zn1B N2B 85.76(10) . . ?
O2D Zn1B Dy1B 86.35(7) . . ?
O3B Zn1B Dy1B 40.55(6) . . ?
O1B Zn1B Dy1B 40.58(7) . . ?
N1B Zn1B Dy1B 129.66(7) . . ?
N2B Zn1B Dy1B 131.47(7) . . ?
O1A C1A C6A 121.0(3) . . ?
O1A C1A C2A 119.2(3) . . ?
C6A C1A C2A 119.8(3) . . ?
O1B C1B C6B 121.8(3) . . ?
O1B C1B C2B 118.7(3) . . ?
C6B C1B C2B 119.4(3) . . ?
O1C C1C O2C 124.9(4) . . ?
O1C C1C C2C 119.4(4) . . ?
O2C C1C C2C 115.7(3) . . ?
O1D C1D O2D 125.6(3) . . ?
O1D C1D C2D2 113.7(7) . . ?
O2D C1D C2D2 119.4(8) . . ?
O1D C1D C2D1 122.3(8) . . ?
O2D C1D C2D1 111.4(7) . . ?
O9B C1E O8B 119.0(3) . . ?
O9B C1E C2E 120.4(4) . . ?
O8B C1E C2E 120.6(3) . . ?
O9B C1E Dy1B 60.85(18) . . ?
O8B C1E Dy1B 59.34(18) . . ?
C2E C1E Dy1B 167.2(3) . . ?
C3A C2A O2A 125.4(3) . . ?
C3A C2A C1A 120.8(3) . . ?
O2A C2A C1A 113.8(3) . . ?
C3B C2B O2B 125.3(3) . . ?
C3B C2B C1B 120.8(3) . . ?
O2B C2B C1B 113.8(3) . . ?
C2A C3A C4A 120.1(4) . . ?
C2B C3B C4B 119.7(3) . . ?
C5A C4A C3A 118.9(3) . . ?
C5A C4A C22A 122.0(4) . . ?
C3A C4A C22A 119.1(4) . . ?
C5B C4B C3B 119.7(3) . . ?
C5B C4B C22B 120.6(4) . . ?
C3B C4B C22B 119.7(4) . . ?
C4A C5A C6A 122.0(4) . . ?
C4B C5B C6B 120.9(4) . . ?
C1A C6A C5A 118.3(4) . . ?
C1A C6A C7A 118.1(3) . . ?
C5A C6A C7A 123.3(3) . . ?
C1B C6B C5B 119.3(3) . . ?
C1B C6B C7B 118.8(3) . . ?
C5B C6B C7B 121.6(3) . . ?
N1A C7A C6A 115.8(3) . . ?
N1B C7B C6B 117.1(3) . . ?
N1A C8A C9A 111.7(3) . . ?
N1B C8B C9B 112.4(3) . . ?
N2A C9A C8A 111.2(3) . . ?
N2B C9B C8B 111.9(3) . . ?
C11A C10A N2A 113.0(3) . . ?
C11B C10B N2B 114.6(3) . . ?
C16A C11A C12A 118.9(4) . . ?
C16A C11A C10A 118.5(3) . . ?
C12A C11A C10A 122.6(4) . . ?
C12B C11B C16B 118.6(3) . . ?
C12B C11B C10B 123.0(3) . . ?
C16B C11B C10B 118.3(3) . . ?
C13A C12A C11A 121.9(4) . . ?
C13B C12B C11B 122.1(3) . . ?
C12A C13A C14A 118.6(4) . . ?
C12A C13A C23A 121.2(4) . . ?
C14A C13A C23A 120.2(4) . . ?
C12B C13B C14B 119.0(3) . . ?
C12B C13B C23B 121.2(3) . . ?
C14B C13B C23B 119.9(4) . . ?
C15A C14A C13A 120.4(4) . . ?
C15B C14B C13B 119.4(3) . . ?
C14A C15A O4A 125.2(3) . . ?
C14A C15A C16A 120.7(4) . . ?
O4A C15A C16A 114.1(3) . . ?
C14B C15B O4B 125.8(3) . . ?
C14B C15B C16B 121.5(3) . . ?
O4B C15B C16B 112.7(3) . . ?
O3A C16A C11A 121.2(3) . . ?
O3A C16A C15A 119.4(3) . . ?
C11A C16A C15A 119.4(3) . . ?
O3B C16B C15B 119.4(3) . . ?
O3B C16B C11B 121.2(3) . . ?
C15B C16B C11B 119.4(3) . . ?
C202 C19A N1A 119.4(5) . . ?
C201 C19A N1A 116.7(5) . . ?
N1B C19B C20B 115.8(3) . 3_766 ?
C19B C20B C21B 113.1(3) 3_766 . ?
N2A C21A C201 129.0(4) . 3_656 ?
N2A C21A C202 101.2(4) . 3_656 ?
C201 C21A C202 32.4(4) 3_656 3_656 ?
N2B C21B C20B 118.7(3) . . ?
C19A N1A C7A 109.3(4) . . ?
C19A N1A C8A 109.5(4) . . ?
C7A N1A C8A 108.1(3) . . ?
C19A N1A Zn1A 118.9(3) . . ?
C7A N1A Zn1A 111.0(2) . . ?
C8A N1A Zn1A 99.2(2) . . ?
C19B N1B C8B 107.9(2) . . ?
C19B N1B C7B 110.9(3) . . ?
C8B N1B C7B 107.3(2) . . ?
C19B N1B Zn1B 115.3(2) . . ?
C8B N1B Zn1B 99.97(19) . . ?
C7B N1B Zn1B 114.5(2) . . ?
C21A N2A C9A 112.2(3) . . ?
C21A N2A C10A 106.8(3) . . ?
C9A N2A C10A 107.9(3) . . ?
C21A N2A Zn1A 118.4(3) . . ?
C9A N2A Zn1A 105.5(2) . . ?
C10A N2A Zn1A 105.3(2) . . ?
C9B N2B C21B 111.7(3) . . ?
C9B N2B C10B 107.4(2) . . ?
C21B N2B C10B 105.4(2) . . ?
C9B N2B Zn1B 103.53(19) . . ?
C21B N2B Zn1B 123.7(2) . . ?
C10B N2B Zn1B 104.06(18) . . ?
O7A N3A O6A 121.7(3) . . ?
O7A N3A O5A 121.8(3) . . ?
O6A N3A O5A 116.5(3) . . ?
O7A N3A Dy1A 175.3(3) . . ?
O6A N3A Dy1A 57.76(18) . . ?
O5A N3A Dy1A 58.94(17) . . ?
O7B N3B O6B 122.3(3) . . ?
O7B N3B O5B 121.3(3) . . ?
O6B N3B O5B 116.4(3) . . ?
O7B N3B Dy1B 176.1(3) . . ?
O6B N3B Dy1B 59.31(17) . . ?
O5B N3B Dy1B 57.23(16) . . ?
O10A N4A O9A 122.0(4) . . ?
O10A N4A O8A 121.4(4) . . ?
O9A N4A O8A 116.5(3) . . ?
O10A N4A Dy1A 178.7(3) . . ?
O9A N4A Dy1A 59.15(19) . . ?
O8A N4A Dy1A 57.49(19) . . ?
C1A O1A Zn1A 120.8(2) . . ?
C1A O1A Dy1A 125.9(2) . . ?
Zn1A O1A Dy1A 103.01(10) . . ?
C1B O1B Zn1B 122.3(2) . . ?
C1B O1B Dy1B 124.1(2) . . ?
Zn1B O1B Dy1B 103.41(10) . . ?
C1C O1C Dy1A 139.6(3) . . ?
C1D O1D Dy1B 139.8(3) . . ?
C2A O2A C17A 115.4(3) . . ?
C2A O2A Dy1A 115.6(2) . . ?
C17A O2A Dy1A 129.0(2) . . ?
C2B O2B C17B 116.5(3) . . ?
C2B O2B Dy1B 115.7(2) . . ?
C17B O2B Dy1B 127.8(3) . . ?
C1C O2C Zn1A 125.0(2) . . ?
C1D O2D Zn1B 123.5(2) . . ?
C16A O3A Zn1A 121.7(2) . . ?
C16A O3A Dy1A 124.7(2) . . ?
Zn1A O3A Dy1A 103.27(10) . . ?
C16B O3B Zn1B 127.1(2) . . ?
C16B O3B Dy1B 125.0(2) . . ?
Zn1B O3B Dy1B 104.63(10) . . ?
C15A O4A C18A 115.3(3) . . ?
C15A O4A Dy1A 115.8(2) . . ?
C18A O4A Dy1A 125.9(2) . . ?
C15B O4B C18B 116.2(3) . . ?
C15B O4B Dy1B 116.1(2) . . ?
C18B O4B Dy1B 126.8(2) . . ?
N3A O5A Dy1A 95.0(2) . . ?
N3B O5B Dy1B 96.73(19) . . ?
N3A O6A Dy1A 96.3(2) . . ?
N3B O6B Dy1B 95.0(2) . . ?
N4A O8A Dy1A 96.6(2) . . ?
C1E O8B Dy1B 93.6(2) . . ?
N4A O9A Dy1A 94.9(2) . . ?
C1E O9B Dy1B 92.4(2) . . ?
C19A C201 C21A 114.4(6) . 3_656 ?
C19A C202 C21A 114.6(5) . 3_656 ?

_refine_diff_density_max         1.522
_refine_diff_density_min         -1.625
_refine_diff_density_rms         0.132



# start Validation Reply Form
_vrf_PLAT315_Compound1           
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C851 Check 
RESPONSE: C851 and C852, as well as, C201 and C202 correspond to disordered methyl and
methylene groups, refined with an occupation factor of 50%. Therefore, their H atoms were
not fixed to those groups to avoid incosistencies.
;
_vrf_PLAT910_Compound1           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: Reflections below theta(Min) were affected by the beamstop. Therefore, they
have been omitted.
;
# end Validation Reply Form
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_refine_special_details          SQUEEZE
