# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_20180604_CZL_YS_ASY_59AAAA
_database_code_depnum_ccdc_archive 'CCDC 2076967'
loop_
_audit_author_name
_audit_author_address
'Frank cluster'
;Frank cluster
China
;
_audit_update_record             
;
2021-04-12 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H34 Cl3 Dy N4 O5'
_chemical_formula_sum            'C44 H34 Cl3 Dy N4 O5'
_chemical_formula_weight         967.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1890 4.4100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 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+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.576(2)
_cell_length_b                   8.5614(5)
_cell_length_c                   19.3981(10)
_cell_angle_alpha                90
_cell_angle_beta                 112.356(6)
_cell_angle_gamma                90
_cell_volume                     3928.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5153
_cell_measurement_theta_min      3.9400
_cell_measurement_theta_max      28.7620

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_F_000             1932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.159
_shelx_estimated_absorpt_T_min   0.554
_shelx_estimated_absorpt_T_max   0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13109
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.174
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3457
_reflns_number_gt                3058
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²+2.7279P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3457
_refine_ls_number_parameters     259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0793
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.0000 0.48080(3) 0.2500 0.03959(12) Uani 1 2 d S T P . .
Cl1 Cl 0.0000 0.1765(2) 0.2500 0.0659(5) Uani 1 2 d S T P . .
Cl2 Cl 0.07266(5) 0.49843(14) 0.38798(6) 0.0565(3) Uani 1 1 d . . . . .
O1 O 0.06855(12) 0.4956(3) 0.20661(14) 0.0435(7) Uani 1 1 d . . . . .
H1 H 0.0600 0.4502 0.1637 0.065 Uiso 1 1 d R U . . .
O2 O -0.01740(12) 0.1731(3) -0.11818(13) 0.0485(7) Uani 1 1 d . . . . .
H2 H 0.0049 0.2251 -0.0810 0.073 Uiso 1 1 d R U . . .
O3 O 0.0000 0.7569(5) 0.2500 0.0614(12) Uani 1 2 d S T P . .
H3A H -0.0072 0.7913 0.2860 0.092 Uiso 1 1 d R U . . .
N1 N 0.05018(13) 0.3839(4) 0.07680(15) 0.0370(8) Uani 1 1 d . . . . .
N2 N 0.01793(13) 0.2949(4) 0.01554(15) 0.0370(8) Uani 1 1 d . . . . .
C1 C -0.05616(16) 0.0975(5) -0.0986(2) 0.0400(9) Uani 1 1 d . . . . .
C2 C -0.0935(2) -0.0022(5) -0.1516(2) 0.0529(13) Uani 1 1 d . . . . .
H2A H -0.0910 -0.0140 -0.1979 0.064 Uiso 1 1 calc R U . . .
C3 C -0.13300(19) -0.0812(6) -0.1359(3) 0.0611(13) Uani 1 1 d . . . . .
H3 H -0.1580 -0.1448 -0.1725 0.073 Uiso 1 1 calc R U . . .
C4 C -0.13799(17) -0.0716(6) -0.0662(2) 0.0538(12) Uani 1 1 d . . . . .
C5 C -0.17728(19) -0.1639(6) -0.0474(3) 0.0754(16) Uani 1 1 d . . . . .
H5 H -0.2030 -0.2268 -0.0836 0.091 Uiso 1 1 calc R U . . .
C6 C -0.1776(2) -0.1610(7) 0.0225(3) 0.0847(18) Uani 1 1 d . . . . .
H6 H -0.2015 -0.2269 0.0350 0.102 Uiso 1 1 calc R U . . .
C7 C -0.1420(2) -0.0596(7) 0.0750(3) 0.0715(15) Uani 1 1 d . . . . .
H7 H -0.1436 -0.0542 0.1221 0.086 Uiso 1 1 calc R U . . .
C8 C -0.10487(19) 0.0320(5) 0.0593(3) 0.0538(12) Uani 1 1 d . . . . .
H8 H -0.0817 0.0994 0.0957 0.065 Uiso 1 1 calc R U . . .
C9 C -0.10059(16) 0.0273(5) -0.0114(2) 0.0411(10) Uani 1 1 d . . . . .
C10 C -0.05919(15) 0.1149(5) -0.02899(19) 0.0379(9) Uani 1 1 d . . . . .
C11 C -0.02030(16) 0.2157(5) 0.0272(2) 0.0382(9) Uani 1 1 d . . . . .
H11 H -0.0232 0.2231 0.0734 0.046 Uiso 1 1 calc R U . . .
C12 C 0.09470(16) 0.4590(5) 0.07887(19) 0.0342(9) Uani 1 1 d . . . . .
H12 H 0.1049 0.4533 0.0378 0.041 Uiso 1 1 calc R U . . .
C13 C 0.12833(15) 0.5489(5) 0.14065(19) 0.0340(9) Uani 1 1 d . . . . .
C14 C 0.11286(15) 0.5665(5) 0.20295(19) 0.0359(9) Uani 1 1 d . . . . .
C15 C 0.14549(17) 0.6648(5) 0.2633(2) 0.0461(11) Uani 1 1 d . . . . .
H15 H 0.1355 0.6754 0.3044 0.055 Uiso 1 1 calc R U . . .
C16 C 0.19058(18) 0.7423(5) 0.2612(2) 0.0495(11) Uani 1 1 d . . . . .
H16 H 0.2102 0.8089 0.3003 0.059 Uiso 1 1 calc R U . . .
C17 C 0.20925(16) 0.7260(5) 0.2014(2) 0.0429(10) Uani 1 1 d . . . . .
C18 C 0.25789(18) 0.8040(6) 0.2025(3) 0.0592(13) Uani 1 1 d . . . . .
H18 H 0.2768 0.8717 0.2416 0.071 Uiso 1 1 calc R U . . .
C19 C 0.2779(2) 0.7822(6) 0.1473(3) 0.0685(14) Uani 1 1 d . . . . .
H19 H 0.3106 0.8327 0.1490 0.082 Uiso 1 1 calc R U . . .
C20 C 0.24877(19) 0.6836(6) 0.0884(3) 0.0629(13) Uani 1 1 d . . . . .
H20 H 0.2626 0.6681 0.0510 0.075 Uiso 1 1 calc R U . . .
C21 C 0.19987(18) 0.6075(6) 0.0837(2) 0.0524(11) Uani 1 1 d . . . . .
H21 H 0.1809 0.5433 0.0432 0.063 Uiso 1 1 calc R U . . .
C22 C 0.17868(16) 0.6279(5) 0.14109(19) 0.0382(9) 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 O1 2.218(3) . ?
Dy1 O1 2.218(3) 2 ?
Dy1 O3 2.364(4) . ?
Dy1 Cl1 2.6055(18) . ?
Dy1 Cl2 2.6185(10) . ?
Dy1 Cl2 2.6185(10) 2 ?
O1 C14 1.311(4) . ?
O1 H1 0.8671 . ?
O2 C1 1.353(5) . ?
O2 H2 0.8550 . ?
O3 H3A 0.8407 . ?
N1 C12 1.295(5) . ?
N1 N2 1.389(4) . ?
N2 C11 1.278(5) . ?
C1 C10 1.390(5) . ?
C1 C2 1.396(6) . ?
C2 C3 1.345(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.408(6) . ?
C3 H3 0.9300 . ?
C4 C9 1.410(6) . ?
C4 C5 1.430(6) . ?
C5 C6 1.360(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.384(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.352(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.418(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.440(6) . ?
C10 C11 1.448(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.409(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.416(5) . ?
C13 C22 1.451(5) . ?
C14 C15 1.425(5) . ?
C15 C16 1.344(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.420(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.405(6) . ?
C17 C22 1.410(5) . ?
C18 C19 1.366(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.387(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.382(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.421(5) . ?
C21 H21 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O1 173.43(14) . 2 ?
O1 Dy1 O3 86.72(7) . . ?
O1 Dy1 O3 86.72(7) 2 . ?
O1 Dy1 Cl1 93.28(7) . . ?
O1 Dy1 Cl1 93.28(7) 2 . ?
O3 Dy1 Cl1 180.0 . . ?
O1 Dy1 Cl2 91.63(7) . . ?
O1 Dy1 Cl2 87.99(7) 2 . ?
O3 Dy1 Cl2 86.70(3) . . ?
Cl1 Dy1 Cl2 93.30(3) . . ?
O1 Dy1 Cl2 87.99(7) . 2 ?
O1 Dy1 Cl2 91.63(7) 2 2 ?
O3 Dy1 Cl2 86.70(3) . 2 ?
Cl1 Dy1 Cl2 93.30(3) . 2 ?
Cl2 Dy1 Cl2 173.39(5) . 2 ?
C14 O1 Dy1 150.6(2) . . ?
C14 O1 H1 93.7 . . ?
Dy1 O1 H1 113.0 . . ?
C1 O2 H2 109.7 . . ?
Dy1 O3 H3A 110.5 . . ?
C12 N1 N2 121.9(3) . . ?
C11 N2 N1 112.7(3) . . ?
O2 C1 C10 122.6(3) . . ?
O2 C1 C2 117.0(4) . . ?
C10 C1 C2 120.4(4) . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 122.6(4) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C3 C4 C9 118.4(4) . . ?
C3 C4 C5 122.8(5) . . ?
C9 C4 C5 118.8(4) . . ?
C6 C5 C4 121.0(5) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 119.6(5) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 121.3(5) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 121.4(5) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C8 117.8(4) . . ?
C4 C9 C10 118.9(4) . . ?
C8 C9 C10 123.3(4) . . ?
C1 C10 C9 119.4(4) . . ?
C1 C10 C11 121.3(4) . . ?
C9 C10 C11 119.3(3) . . ?
N2 C11 C10 122.4(3) . . ?
N2 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
N1 C12 C13 122.9(3) . . ?
N1 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 C22 120.8(3) . . ?
C14 C13 C22 118.8(3) . . ?
O1 C14 C13 121.7(3) . . ?
O1 C14 C15 118.5(3) . . ?
C13 C14 C15 119.8(4) . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 122.4(4) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C18 C17 C22 120.4(4) . . ?
C18 C17 C16 120.7(4) . . ?
C22 C17 C16 118.9(4) . . ?
C19 C18 C17 121.1(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 119.0(4) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C21 C20 C19 122.1(4) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 119.7(4) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C17 C22 C21 117.8(4) . . ?
C17 C22 C13 119.6(3) . . ?
C21 C22 C13 122.7(4) . . ?

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
C12 N1 N2 C11 172.5(4) . . . . ?
O2 C1 C2 C3 179.9(4) . . . . ?
C10 C1 C2 C3 0.6(6) . . . . ?
C1 C2 C3 C4 -1.7(7) . . . . ?
C2 C3 C4 C9 1.2(7) . . . . ?
C2 C3 C4 C5 -175.4(5) . . . . ?
C3 C4 C5 C6 174.4(5) . . . . ?
C9 C4 C5 C6 -2.2(8) . . . . ?
C4 C5 C6 C7 4.4(9) . . . . ?
C5 C6 C7 C8 -3.2(9) . . . . ?
C6 C7 C8 C9 -0.4(8) . . . . ?
C3 C4 C9 C8 -178.0(4) . . . . ?
C5 C4 C9 C8 -1.3(6) . . . . ?
C3 C4 C9 C10 0.4(6) . . . . ?
C5 C4 C9 C10 177.1(4) . . . . ?
C7 C8 C9 C4 2.5(7) . . . . ?
C7 C8 C9 C10 -175.8(5) . . . . ?
O2 C1 C10 C9 -178.3(3) . . . . ?
C2 C1 C10 C9 1.0(6) . . . . ?
O2 C1 C10 C11 -0.4(6) . . . . ?
C2 C1 C10 C11 179.0(4) . . . . ?
C4 C9 C10 C1 -1.5(6) . . . . ?
C8 C9 C10 C1 176.8(4) . . . . ?
C4 C9 C10 C11 -179.5(4) . . . . ?
C8 C9 C10 C11 -1.2(6) . . . . ?
N1 N2 C11 C10 179.7(3) . . . . ?
C1 C10 C11 N2 1.0(6) . . . . ?
C9 C10 C11 N2 179.0(4) . . . . ?
N2 N1 C12 C13 -179.4(3) . . . . ?
N1 C12 C13 C14 -2.9(6) . . . . ?
N1 C12 C13 C22 178.4(4) . . . . ?
Dy1 O1 C14 C13 -154.9(4) . . . . ?
Dy1 O1 C14 C15 24.3(7) . . . . ?
C12 C13 C14 O1 2.7(6) . . . . ?
C22 C13 C14 O1 -178.6(3) . . . . ?
C12 C13 C14 C15 -176.5(4) . . . . ?
C22 C13 C14 C15 2.2(6) . . . . ?
O1 C14 C15 C16 -178.6(4) . . . . ?
C13 C14 C15 C16 0.6(6) . . . . ?
C14 C15 C16 C17 -2.6(7) . . . . ?
C15 C16 C17 C18 -177.4(4) . . . . ?
C15 C16 C17 C22 1.5(6) . . . . ?
C22 C17 C18 C19 -2.6(7) . . . . ?
C16 C17 C18 C19 176.3(4) . . . . ?
C17 C18 C19 C20 1.3(7) . . . . ?
C18 C19 C20 C21 0.5(8) . . . . ?
C19 C20 C21 C22 -1.0(7) . . . . ?
C18 C17 C22 C21 2.1(6) . . . . ?
C16 C17 C22 C21 -176.9(4) . . . . ?
C18 C17 C22 C13 -179.6(4) . . . . ?
C16 C17 C22 C13 1.4(6) . . . . ?
C20 C21 C22 C17 -0.3(6) . . . . ?
C20 C21 C22 C13 -178.6(4) . . . . ?
C12 C13 C22 C17 175.5(4) . . . . ?
C14 C13 C22 C17 -3.2(5) . . . . ?
C12 C13 C22 C21 -6.3(6) . . . . ?
C14 C13 C22 C21 175.0(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N1 0.87 1.71 2.564(4) 170.4 .
O2 H2 N2 0.86 1.87 2.617(4) 145.0 .
O3 H3A O2 0.84 2.00 2.822(3) 167.2 6_566
C11 H11 Cl2 0.93 2.90 3.470(4) 120.4 2
C12 H12 Cl2 0.93 2.73 3.546(4) 146.5 6_565

_refine_diff_density_max         0.497
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_CZL-YS-HSY-12AAA
_database_code_depnum_ccdc_archive 'CCDC 2076971'
loop_
_audit_author_name
_audit_author_address
'Frank cluster'
;Frank cluster
China
;
_audit_update_record             
;
2021-04-12 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H29 Cl4 Dy N4 O2'
_chemical_formula_sum            'C34 H29 Cl4 Dy N4 O2'
_chemical_formula_weight         829.91

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'
Cl Cl 0.1484 0.1585 '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'
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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   12.3003(2)
_cell_length_b                   15.0723(3)
_cell_length_c                   17.8255(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3304.74(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3078
_cell_measurement_theta_min      3.7440
_cell_measurement_theta_max      28.5140

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_F_000             1644
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    2.622
_shelx_estimated_absorpt_T_min   0.622
_shelx_estimated_absorpt_T_max   0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_T_max  0.693
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7749
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.504
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_full        25.018
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4550
_reflns_number_gt                3892
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  ?
_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)+(0.0385P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4550
_refine_ls_number_parameters     411
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0803
_refine_ls_wR_factor_gt          0.0706
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.49614(2) 0.24687(2) 0.08962(14) 0.03151(12) Uani 1 1 d . . . . .
Cl1 Cl 0.53523(17) 0.10981(12) 0.17523(12) 0.0457(5) Uani 1 1 d . . . . .
Cl2 Cl 0.64635(19) 0.19362(17) -0.00565(15) 0.0693(7) Uani 1 1 d . . . . .
Cl3 Cl 0.45450(16) 0.38942(12) 0.00892(12) 0.0454(5) Uani 1 1 d . . . . .
Cl4 Cl 0.33342(19) 0.29370(15) 0.17940(15) 0.0636(6) Uani 1 1 d . . . . .
O1 O 0.3723(4) 0.1594(3) 0.0353(3) 0.0425(13) Uani 1 1 d . . . . .
H1B H 0.3531 0.1230 0.0760 0.064 Uiso 1 1 d R U . . .
O2 O 0.6188(4) 0.3360(3) 0.1419(3) 0.0451(14) Uani 1 1 d . . . . .
H2A H 0.6111 0.3865 0.1195 0.068 Uiso 1 1 d R U . . .
N1 N 0.2769(5) 0.0579(4) 0.1366(4) 0.0426(16) Uani 1 1 d . . . . .
N2 N 0.4674(8) -0.1669(6) 0.1750(7) 0.078(3) Uani 1 1 d . . . . .
H21 H 0.486(7) -0.210(8) 0.131(6) 0.06(3) Uiso 1 1 d . . . . .
N3 N 0.6893(5) 0.4720(4) 0.0628(3) 0.0415(15) Uani 1 1 d . . . . .
N4 N 0.4924(6) 0.7130(6) 0.0671(6) 0.071(3) Uani 1 1 d . . . . .
C1 C 0.2836(5) 0.1580(5) -0.0021(4) 0.0351(18) Uani 1 1 d . . . . .
C2 C 0.2745(7) 0.2078(5) -0.0690(5) 0.044(2) Uani 1 1 d . . . . .
H2 H 0.3335 0.2417 -0.0847 0.053 Uiso 1 1 calc R U . . .
C3 C 0.1843(7) 0.2080(5) -0.1105(5) 0.047(2) Uani 1 1 d . . . . .
H3 H 0.1813 0.2427 -0.1535 0.056 Uiso 1 1 calc R U . . .
C4 C 0.0926(6) 0.1560(5) -0.0900(4) 0.0400(19) Uani 1 1 d . . . . .
C5 C -0.0029(6) 0.1581(6) -0.1344(5) 0.046(2) Uani 1 1 d . . . . .
H5 H -0.0050 0.1940 -0.1769 0.055 Uiso 1 1 calc R U . . .
C6 C -0.0921(8) 0.1084(6) -0.1161(5) 0.059(2) Uani 1 1 d . . . . .
H6 H -0.1543 0.1102 -0.1458 0.071 Uiso 1 1 calc R U . . .
C7 C -0.0886(8) 0.0553(6) -0.0528(5) 0.056(2) Uani 1 1 d . . . . .
H7 H -0.1491 0.0218 -0.0396 0.068 Uiso 1 1 calc R U . . .
C8 C 0.0034(6) 0.0517(5) -0.0091(5) 0.046(2) Uani 1 1 d . . . . .
H8 H 0.0049 0.0135 0.0319 0.055 Uiso 1 1 calc R U . . .
C9 C 0.0952(6) 0.1039(5) -0.0247(4) 0.0359(18) Uani 1 1 d . . . . .
C10 C 0.1934(5) 0.1057(4) 0.0202(4) 0.0343(17) Uani 1 1 d . . . . .
C11 C 0.1946(5) 0.0605(4) 0.0898(4) 0.0400(16) Uani 1 1 d . . . . .
H11 H 0.1318 0.0302 0.1035 0.048 Uiso 1 1 calc R U . . .
C12 C 0.2700(7) 0.0175(5) 0.2115(4) 0.051(2) Uani 1 1 d . . . . .
H12A H 0.1995 -0.0102 0.2176 0.062 Uiso 1 1 calc R U . . .
H12B H 0.2770 0.0634 0.2493 0.062 Uiso 1 1 calc R U . . .
C13 C 0.3585(8) -0.0513(6) 0.2229(5) 0.053(2) Uani 1 1 d . . . . .
C14 C 0.3859(7) -0.1090(6) 0.1675(6) 0.061(2) Uani 1 1 d . . . . .
H14 H 0.3466 -0.1081 0.1229 0.073 Uiso 1 1 calc R U . . .
C15 C 0.5251(10) -0.1679(9) 0.2403(9) 0.097(5) Uani 1 1 d . . . . .
H15 H 0.5833 -0.2069 0.2453 0.116 Uiso 1 1 calc R U . . .
C16 C 0.5002(9) -0.1149(9) 0.2967(9) 0.085(4) Uani 1 1 d . . . . .
H16 H 0.5391 -0.1186 0.3413 0.102 Uiso 1 1 calc R U . . .
C17 C 0.4174(9) -0.0542(6) 0.2901(6) 0.069(3) Uani 1 1 d . . . . .
H17 H 0.4008 -0.0160 0.3294 0.083 Uiso 1 1 calc R U . . .
C18 C 0.7039(5) 0.3449(4) 0.1840(4) 0.0344(17) Uani 1 1 d . . . . .
C19 C 0.7147(6) 0.2880(5) 0.2479(4) 0.0410(19) Uani 1 1 d . . . . .
H19 H 0.6614 0.2460 0.2581 0.049 Uiso 1 1 calc R U . . .
C20 C 0.8007(7) 0.2950(5) 0.2928(5) 0.045(2) Uani 1 1 d . . . . .
H20 H 0.8050 0.2579 0.3343 0.055 Uiso 1 1 calc R U . . .
C21 C 0.8863(6) 0.3568(5) 0.2802(4) 0.0339(17) Uani 1 1 d . . . . .
C22 C 0.9773(7) 0.3593(6) 0.3266(5) 0.049(2) Uani 1 1 d . . . . .
H22 H 0.9807 0.3218 0.3680 0.059 Uiso 1 1 calc R U . . .
C23 C 1.0609(7) 0.4151(6) 0.3127(5) 0.058(3) Uani 1 1 d . . . . .
H23 H 1.1226 0.4147 0.3429 0.070 Uiso 1 1 calc R U . . .
C24 C 1.0532(7) 0.4731(7) 0.2524(5) 0.068(3) Uani 1 1 d . . . . .
H24 H 1.1098 0.5124 0.2430 0.081 Uiso 1 1 calc R U . . .
C25 C 0.9637(7) 0.4736(6) 0.2067(5) 0.054(2) Uani 1 1 d . . . . .
H25 H 0.9604 0.5135 0.1669 0.064 Uiso 1 1 calc R U . . .
C26 C 0.8778(6) 0.4153(5) 0.2189(4) 0.0351(17) Uani 1 1 d . . . . .
C27 C 0.7835(5) 0.4097(4) 0.1699(4) 0.0309(15) Uani 1 1 d . . . . .
C28 C 0.7712(6) 0.4703(5) 0.1096(4) 0.0401(19) Uani 1 1 d . . . . .
H28 H 0.8258 0.5123 0.1028 0.048 Uiso 1 1 calc R U . . .
C29 C 0.6835(7) 0.5345(5) 0.0000(5) 0.056(2) Uani 1 1 d . . . . .
H29A H 0.6794 0.5012 -0.0465 0.067 Uiso 1 1 calc R U . . .
H29B H 0.7497 0.5693 -0.0011 0.067 Uiso 1 1 calc R U . . .
C30 C 0.5878(6) 0.5963(5) 0.0043(5) 0.049(2) Uani 1 1 d . . . . .
C31 C 0.5794(8) 0.6575(6) 0.0616(5) 0.061(2) Uani 1 1 d . . . . .
H31 H 0.6344 0.6610 0.0972 0.073 Uiso 1 1 calc R U . . .
C32 C 0.4130(8) 0.7064(7) 0.0157(7) 0.083(4) Uani 1 1 d . . . . .
H32 H 0.3530 0.7435 0.0199 0.099 Uiso 1 1 calc R U . . .
C33 C 0.4165(10) 0.6493(7) -0.0404(8) 0.091(4) Uani 1 1 d . . . . .
H33 H 0.3598 0.6472 -0.0749 0.110 Uiso 1 1 calc R U . . .
C34 C 0.5046(7) 0.5926(7) -0.0479(7) 0.068(3) Uani 1 1 d . . . . .
H34 H 0.5077 0.5526 -0.0876 0.081 Uiso 1 1 calc R U . . .


_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 O2 2.224(5) . ?
Dy1 O1 2.235(5) . ?
Dy1 Cl1 2.613(2) . ?
Dy1 Cl2 2.635(3) . ?
Dy1 Cl3 2.636(2) . ?
Dy1 Cl4 2.658(3) . ?
O1 C1 1.279(8) . ?
O1 H1B 0.9398 . ?
O2 C18 1.296(9) . ?
O2 H2A 0.8643 . ?
N1 C11 1.312(9) . ?
N1 C12 1.470(9) . ?
N2 C14 1.335(11) . ?
N2 C15 1.364(16) . ?
N2 H21 1.05(11) . ?
N3 C28 1.309(9) . ?
N3 C29 1.465(9) . ?
N4 C32 1.342(13) . ?
N4 C31 1.361(12) . ?
C1 C2 1.414(11) . ?
C1 C10 1.418(9) . ?
C2 C3 1.333(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.420(11) . ?
C3 H3 0.9300 . ?
C4 C9 1.404(10) . ?
C4 C5 1.417(11) . ?
C5 C6 1.369(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.384(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.374(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.405(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.449(10) . ?
C10 C11 1.415(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.518(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.358(13) . ?
C13 C17 1.401(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.320(18) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(15) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C27 1.405(9) . ?
C18 C19 1.432(11) . ?
C19 C20 1.330(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.424(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.393(10) . ?
C21 C26 1.407(10) . ?
C22 C23 1.352(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.370(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.392(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.454(10) . ?
C27 C28 1.419(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.503(11) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.380(13) . ?
C30 C34 1.385(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.319(15) . ?
C32 H32 0.9300 . ?
C33 C34 1.387(15) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?

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
O2 Dy1 O1 178.8(2) . . ?
O2 Dy1 Cl1 96.20(16) . . ?
O1 Dy1 Cl1 84.96(14) . . ?
O2 Dy1 Cl2 88.74(15) . . ?
O1 Dy1 Cl2 91.07(16) . . ?
Cl1 Dy1 Cl2 90.38(8) . . ?
O2 Dy1 Cl3 82.43(14) . . ?
O1 Dy1 Cl3 96.42(16) . . ?
Cl1 Dy1 Cl3 177.33(13) . . ?
Cl2 Dy1 Cl3 91.88(10) . . ?
O2 Dy1 Cl4 95.65(17) . . ?
O1 Dy1 Cl4 84.52(14) . . ?
Cl1 Dy1 Cl4 89.82(10) . . ?
Cl2 Dy1 Cl4 175.55(11) . . ?
Cl3 Dy1 Cl4 88.04(7) . . ?
C1 O1 Dy1 144.7(5) . . ?
C1 O1 H1B 100.3 . . ?
Dy1 O1 H1B 100.4 . . ?
C18 O2 Dy1 148.6(5) . . ?
C18 O2 H2A 105.3 . . ?
Dy1 O2 H2A 105.3 . . ?
C11 N1 C12 123.0(7) . . ?
C14 N2 C15 118.9(12) . . ?
C14 N2 H21 120(5) . . ?
C15 N2 H21 121(5) . . ?
C28 N3 C29 122.5(7) . . ?
C32 N4 C31 118.5(10) . . ?
O1 C1 C2 119.9(7) . . ?
O1 C1 C10 122.0(7) . . ?
C2 C1 C10 118.1(7) . . ?
C3 C2 C1 122.2(8) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 121.2(8) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C9 C4 C5 119.7(8) . . ?
C9 C4 C3 120.2(7) . . ?
C5 C4 C3 120.1(7) . . ?
C6 C5 C4 121.2(9) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 119.1(9) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C8 C7 C6 120.7(9) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 121.9(8) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C8 117.3(7) . . ?
C4 C9 C10 117.8(7) . . ?
C8 C9 C10 124.8(7) . . ?
C11 C10 C1 120.4(7) . . ?
C11 C10 C9 119.0(6) . . ?
C1 C10 C9 120.5(7) . . ?
N1 C11 C10 125.4(7) . . ?
N1 C11 H11 117.3 . . ?
C10 C11 H11 117.3 . . ?
N1 C12 C13 111.3(7) . . ?
N1 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
N1 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C17 118.3(10) . . ?
C14 C13 C12 121.2(8) . . ?
C17 C13 C12 120.5(9) . . ?
N2 C14 C13 122.1(10) . . ?
N2 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C16 C15 N2 121.5(13) . . ?
C16 C15 H15 119.2 . . ?
N2 C15 H15 119.2 . . ?
C15 C16 C17 120.7(12) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C13 118.5(11) . . ?
C16 C17 H17 120.7 . . ?
C13 C17 H17 120.7 . . ?
O2 C18 C27 122.1(7) . . ?
O2 C18 C19 118.2(6) . . ?
C27 C18 C19 119.6(7) . . ?
C20 C19 C18 120.3(7) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 123.0(7) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C22 C21 C26 120.3(7) . . ?
C22 C21 C20 121.2(7) . . ?
C26 C21 C20 118.5(7) . . ?
C23 C22 C21 121.2(8) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 118.8(8) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 121.3(9) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 120.9(8) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 117.4(7) . . ?
C25 C26 C27 123.2(7) . . ?
C21 C26 C27 119.3(7) . . ?
C18 C27 C28 120.6(7) . . ?
C18 C27 C26 119.2(6) . . ?
C28 C27 C26 120.2(6) . . ?
N3 C28 C27 125.3(7) . . ?
N3 C28 H28 117.4 . . ?
C27 C28 H28 117.4 . . ?
N3 C29 C30 113.4(7) . . ?
N3 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
N3 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C31 C30 C34 117.9(9) . . ?
C31 C30 C29 120.7(8) . . ?
C34 C30 C29 121.4(9) . . ?
N4 C31 C30 121.5(9) . . ?
N4 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C33 C32 N4 122.9(11) . . ?
C33 C32 H32 118.6 . . ?
N4 C32 H32 118.6 . . ?
C32 C33 C34 120.0(11) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C30 C34 C33 119.2(11) . . ?
C30 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C1 C2 53.1(12) . . . . ?
Dy1 O1 C1 C10 -128.7(7) . . . . ?
O1 C1 C2 C3 179.3(7) . . . . ?
C10 C1 C2 C3 1.0(12) . . . . ?
C1 C2 C3 C4 -1.4(13) . . . . ?
C2 C3 C4 C9 0.7(13) . . . . ?
C2 C3 C4 C5 179.2(8) . . . . ?
C9 C4 C5 C6 -1.8(13) . . . . ?
C3 C4 C5 C6 179.7(8) . . . . ?
C4 C5 C6 C7 0.2(13) . . . . ?
C5 C6 C7 C8 -0.7(14) . . . . ?
C6 C7 C8 C9 2.8(13) . . . . ?
C5 C4 C9 C8 3.7(11) . . . . ?
C3 C4 C9 C8 -177.8(7) . . . . ?
C5 C4 C9 C10 -178.2(7) . . . . ?
C3 C4 C9 C10 0.3(11) . . . . ?
C7 C8 C9 C4 -4.3(12) . . . . ?
C7 C8 C9 C10 177.8(8) . . . . ?
O1 C1 C10 C11 7.1(11) . . . . ?
C2 C1 C10 C11 -174.7(7) . . . . ?
O1 C1 C10 C9 -178.2(7) . . . . ?
C2 C1 C10 C9 0.0(10) . . . . ?
C4 C9 C10 C11 174.1(7) . . . . ?
C8 C9 C10 C11 -7.9(11) . . . . ?
C4 C9 C10 C1 -0.6(11) . . . . ?
C8 C9 C10 C1 177.3(7) . . . . ?
C12 N1 C11 C10 173.6(7) . . . . ?
C1 C10 C11 N1 -4.0(11) . . . . ?
C9 C10 C11 N1 -178.8(7) . . . . ?
C11 N1 C12 C13 126.2(8) . . . . ?
N1 C12 C13 C14 -41.3(11) . . . . ?
N1 C12 C13 C17 135.8(8) . . . . ?
C15 N2 C14 C13 -0.1(14) . . . . ?
C17 C13 C14 N2 -0.9(13) . . . . ?
C12 C13 C14 N2 176.3(8) . . . . ?
C14 N2 C15 C16 1.9(18) . . . . ?
N2 C15 C16 C17 -3(2) . . . . ?
C15 C16 C17 C13 1.4(17) . . . . ?
C14 C13 C17 C16 0.2(13) . . . . ?
C12 C13 C17 C16 -176.9(9) . . . . ?
Dy1 O2 C18 C27 145.5(7) . . . . ?
Dy1 O2 C18 C19 -36.1(13) . . . . ?
O2 C18 C19 C20 -179.9(7) . . . . ?
C27 C18 C19 C20 -1.5(11) . . . . ?
C18 C19 C20 C21 -1.0(13) . . . . ?
C19 C20 C21 C22 -177.0(8) . . . . ?
C19 C20 C21 C26 2.3(13) . . . . ?
C26 C21 C22 C23 -2.3(13) . . . . ?
C20 C21 C22 C23 176.9(9) . . . . ?
C21 C22 C23 C24 2.4(15) . . . . ?
C22 C23 C24 C25 -1.0(16) . . . . ?
C23 C24 C25 C26 -0.4(16) . . . . ?
C24 C25 C26 C21 0.6(13) . . . . ?
C24 C25 C26 C27 -176.7(9) . . . . ?
C22 C21 C26 C25 0.8(12) . . . . ?
C20 C21 C26 C25 -178.5(8) . . . . ?
C22 C21 C26 C27 178.2(7) . . . . ?
C20 C21 C26 C27 -1.1(11) . . . . ?
O2 C18 C27 C28 2.1(11) . . . . ?
C19 C18 C27 C28 -176.2(7) . . . . ?
O2 C18 C27 C26 -179.1(7) . . . . ?
C19 C18 C27 C26 2.6(10) . . . . ?
C25 C26 C27 C18 176.0(8) . . . . ?
C21 C26 C27 C18 -1.3(10) . . . . ?
C25 C26 C27 C28 -5.3(12) . . . . ?
C21 C26 C27 C28 177.5(7) . . . . ?
C29 N3 C28 C27 -177.8(7) . . . . ?
C18 C27 C28 N3 -0.4(12) . . . . ?
C26 C27 C28 N3 -179.2(7) . . . . ?
C28 N3 C29 C30 -118.5(8) . . . . ?
N3 C29 C30 C31 64.9(10) . . . . ?
N3 C29 C30 C34 -113.9(9) . . . . ?
C32 N4 C31 C30 0.9(13) . . . . ?
C34 C30 C31 N4 -0.1(13) . . . . ?
C29 C30 C31 N4 -178.9(7) . . . . ?
C31 N4 C32 C33 -1.0(15) . . . . ?
N4 C32 C33 C34 0.4(17) . . . . ?
C31 C30 C34 C33 -0.6(13) . . . . ?
C29 C30 C34 C33 178.2(9) . . . . ?
C32 C33 C34 C30 0.5(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1B N1 0.94 1.73 2.642(8) 161.2 .
O2 H2A Cl3 0.86 2.76 3.217(5) 114.9 .
O2 H2A N3 0.86 1.90 2.634(7) 141.9 .
N2 H21 N4 1.05(11) 1.63(12) 2.659(16) 169(8) 1_545
C11 H11 Cl1 0.93 2.74 3.571(7) 149.5 4_455
C12 H12A Cl1 0.97 2.63 3.528(8) 154.5 4_455
C19 H19 Cl1 0.93 2.97 3.710(8) 138.0 .
C28 H28 Cl3 0.93 2.74 3.574(7) 149.8 4_565
C29 H29B Cl3 0.97 2.60 3.529(9) 160.4 4_565
C31 H31 Cl4 0.93 2.93 3.836(10) 164.1 4_565
C32 H32 Cl2 0.93 2.75 3.630(11) 158.1 4_465

_refine_diff_density_max         0.420
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_CZL-YS-FSY-13
_database_code_depnum_ccdc_archive 'CCDC 2076970'
loop_
_audit_author_name
_audit_author_address
'Frank cluster'
;Frank cluster
China
;
_audit_update_record             
;
2021-04-12 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H48 Cl2 Dy N4 O4, 3(C H4 O), Cl'
_chemical_formula_sum            'C55 H60 Cl3 Dy N4 O7'
_chemical_formula_weight         1157.92

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'
Cl Cl 0.1484 0.1585 '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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.3020(8)
_cell_length_b                   9.8761(7)
_cell_length_c                   21.7623(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.096(6)
_cell_angle_gamma                90
_cell_volume                     2823.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2651
_cell_measurement_theta_min      3.7140
_cell_measurement_theta_max      23.2400

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             1182
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.517
_shelx_estimated_absorpt_T_min   0.694
_shelx_estimated_absorpt_T_max   0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14684
_diffrn_reflns_av_unetI/netI     0.1172
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.345
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4931
_reflns_number_gt                2974
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4931
_refine_ls_number_parameters     330
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.1652
_refine_ls_wR_factor_gt          0.1336
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.5000 0.5000 0.5000 0.0452(2) Uani 1 2 d S . P . .
Cl1 Cl 0.51629(15) 0.2316(2) 0.49490(11) 0.0550(6) Uani 1 1 d . . . . .
O1 O 0.5194(4) 0.5394(6) 0.4024(3) 0.0576(17) Uani 1 1 d . . . . .
C1 C 0.5512(5) 0.4996(9) 0.3512(4) 0.0413(19) Uani 1 1 d . . . . .
C2 C 0.5462(6) 0.3558(10) 0.3355(5) 0.062(3) Uani 1 1 d . . . . .
H2A H 0.5188 0.2954 0.3612 0.074 Uiso 1 1 calc R U . . .
C3 C 0.5805(7) 0.3090(10) 0.2846(5) 0.063(3) Uani 1 1 d . . . . .
H3 H 0.5773 0.2168 0.2758 0.075 Uiso 1 1 calc R U . . .
C4 C 0.6214(7) 0.3991(10) 0.2445(5) 0.057(2) Uani 1 1 d . . . . .
C5 C 0.6534(7) 0.3454(11) 0.1901(5) 0.073(3) Uani 1 1 d . . . . .
H5 H 0.6487 0.2529 0.1820 0.088 Uiso 1 1 calc R U . . .
C6 C 0.6903(9) 0.4288(14) 0.1506(5) 0.089(4) Uani 1 1 d . . . . .
H6 H 0.7141 0.3919 0.1163 0.107 Uiso 1 1 calc R U . . .
C7 C 0.6944(9) 0.5679(14) 0.1588(6) 0.096(4) Uani 1 1 d . . . . .
H7 H 0.7158 0.6236 0.1289 0.115 Uiso 1 1 calc R U . . .
C8 C 0.6661(7) 0.6231(10) 0.2123(5) 0.077(3) Uani 1 1 d . . . . .
H8 H 0.6726 0.7156 0.2199 0.092 Uiso 1 1 calc R U . . .
C9 C 0.6269(6) 0.5372(10) 0.2553(4) 0.053(3) Uani 1 1 d . . . . .
C10 C 0.5943(5) 0.5874(9) 0.3110(4) 0.045(2) Uani 1 1 d . . . . .
C11 C 0.6086(5) 0.7252(9) 0.3278(4) 0.048(2) Uani 1 1 d . . . . .
H11 H 0.6389 0.7780 0.3004 0.057 Uiso 1 1 calc R U . . .
N1 N 0.5856(4) 0.7885(7) 0.3758(3) 0.0452(17) Uani 1 1 d . . . . .
H1 H 0.5561 0.7438 0.4018 0.054 Uiso 1 1 calc R U . . .
C12 C 0.6071(6) 0.9323(9) 0.3881(4) 0.054(2) Uani 1 1 d . . . . .
H12A H 0.5580 0.9673 0.4126 0.065 Uiso 1 1 calc R U . . .
H12B H 0.5969 0.9803 0.3487 0.065 Uiso 1 1 calc R U . . .
C13 C 0.7135(6) 0.9635(8) 0.4219(4) 0.049(2) Uani 1 1 d . . . . .
H13 H 0.7626 0.9100 0.4029 0.059 Uiso 1 1 calc R U . . .
C14 C 0.7371(7) 1.1087(10) 0.4155(5) 0.079(3) Uani 1 1 d . . . . .
H14A H 0.7362 1.1300 0.3724 0.119 Uiso 1 1 calc R U . . .
H14B H 0.8033 1.1279 0.4385 0.119 Uiso 1 1 calc R U . . .
H14C H 0.6870 1.1625 0.4316 0.119 Uiso 1 1 calc R U . . .
C15 C 0.7269(6) 0.9297(9) 0.4912(4) 0.054(2) Uani 1 1 d . . . . .
H15A H 0.7866 0.9771 0.5119 0.065 Uiso 1 1 calc R U . . .
H15B H 0.6685 0.9650 0.5077 0.065 Uiso 1 1 calc R U . . .
N2 N 0.7378(4) 0.7856(7) 0.5076(3) 0.0478(18) Uani 1 1 d . . . . .
H2 H 0.6836 0.7369 0.5044 0.057 Uiso 1 1 calc R U . . .
C16 C 0.8239(6) 0.7285(9) 0.5265(4) 0.053(2) Uani 1 1 d . . . . .
H16 H 0.8810 0.7831 0.5272 0.063 Uiso 1 1 calc R U . . .
C17 C 0.8432(6) 0.5926(8) 0.5464(4) 0.046(2) Uani 1 1 d . . . . .
C18 C 0.9436(6) 0.5418(9) 0.5694(5) 0.056(3) Uani 1 1 d . . . . .
C19 C 1.0301(7) 0.6282(10) 0.5754(5) 0.083(4) Uani 1 1 d . . . . .
H19 H 1.0235 0.7189 0.5640 0.099 Uiso 1 1 calc R U . . .
C20 C 1.1258(7) 0.5733(13) 0.5989(6) 0.105(5) Uani 1 1 d . . . . .
H20 H 1.1828 0.6292 0.6045 0.126 Uiso 1 1 calc R U . . .
C21 C 1.1366(9) 0.4423(13) 0.6133(7) 0.109(5) Uani 1 1 d . . . . .
H21 H 1.2013 0.4079 0.6270 0.131 Uiso 1 1 calc R U . . .
C22 C 1.0552(7) 0.3583(11) 0.6084(6) 0.100(4) Uani 1 1 d . . . . .
H22 H 1.0643 0.2680 0.6201 0.120 Uiso 1 1 calc R U . . .
C23 C 0.9558(7) 0.4076(9) 0.5854(5) 0.064(3) Uani 1 1 d . . . . .
C24 C 0.8720(7) 0.3183(11) 0.5776(6) 0.092(4) Uani 1 1 d . . . . .
H24 H 0.8820 0.2267 0.5863 0.111 Uiso 1 1 calc R U . . .
C25 C 0.7795(7) 0.3648(10) 0.5580(5) 0.073(3) Uani 1 1 d . . . . .
H25 H 0.7252 0.3046 0.5549 0.088 Uiso 1 1 calc R U . . .
C26 C 0.7594(6) 0.4987(9) 0.5418(4) 0.046(2) Uani 1 1 d . . . . .
O2 O 0.6666(4) 0.5413(5) 0.5229(3) 0.0588(18) Uani 1 1 d . . . . .
Cl2 Cl 1.0000 1.0000 0.5000 0.152(3) Uani 1 2 d S . P . .
O3 O 0.7597(11) 0.9418(16) 0.2673(7) 0.238(7) Uani 1 1 d D U . . .
H3A H 0.7998 0.9887 0.2926 0.358 Uiso 1 1 d R U . . .
C27 C 0.7671(19) 0.979(2) 0.2040(8) 0.271(13) Uani 1 1 d D U . . .
H27A H 0.8053 1.0613 0.2039 0.406 Uiso 1 1 calc R U . . .
H27B H 0.7000 0.9919 0.1810 0.406 Uiso 1 1 calc R U . . .
H27C H 0.8008 0.9079 0.1850 0.406 Uiso 1 1 calc R U . . .
O4 O 1.0573(13) 0.0005(16) 0.6533(9) 0.117(6) Uani 0.5 1 d D U P . .
H4 H 1.0442 -0.0292 0.6160 0.175 Uiso 0.5 1 d R U P . .
C28 C 0.983(2) -0.062(3) 0.6860(16) 0.212(17) Uani 0.5 1 d D U P . .
H28A H 0.9895 -0.0293 0.7280 0.318 Uiso 0.5 1 d R U P . .
H28B H 0.9935 -0.1582 0.6864 0.318 Uiso 0.5 1 d R U P . .
H28C H 0.9160 -0.0417 0.6644 0.318 Uiso 0.5 1 d R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.213(6) 3_666 ?
Dy1 O1 2.213(6) . ?
Dy1 O2 2.231(5) . ?
Dy1 O2 2.231(5) 3_666 ?
Dy1 Cl1 2.663(2) 3_666 ?
Dy1 Cl1 2.663(2) . ?
O1 C1 1.314(9) . ?
C1 C10 1.416(10) . ?
C1 C2 1.460(11) . ?
C2 C3 1.344(12) . ?
C2 H2A 0.9300 . ?
C3 C4 1.415(12) . ?
C3 H3 0.9300 . ?
C4 C9 1.385(13) . ?
C4 C5 1.422(12) . ?
C5 C6 1.339(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(16) . ?
C6 H6 0.9300 . ?
C7 C8 1.391(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.421(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.438(11) . ?
C10 C11 1.415(11) . ?
C11 N1 1.295(9) . ?
C11 H11 0.9300 . ?
N1 C12 1.464(10) . ?
N1 H1 0.8600 . ?
C12 C13 1.521(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.480(12) . ?
C13 C15 1.527(11) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N2 1.468(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
N2 C16 1.285(9) . ?
N2 H2 0.8600 . ?
C16 C17 1.422(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.439(11) . ?
C17 C26 1.441(11) . ?
C18 C23 1.373(12) . ?
C18 C19 1.422(11) . ?
C19 C20 1.404(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.333(15) . ?
C20 H20 0.9300 . ?
C21 C22 1.354(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.424(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.410(11) . ?
C24 C25 1.319(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.385(11) . ?
C25 H25 0.9300 . ?
C26 O2 1.307(9) . ?
O3 C27 1.444(9) . ?
O3 H3A 0.8412 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
O4 C28 1.445(10) . ?
O4 H4 0.8530 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O1 180.0(3) 3_666 . ?
O1 Dy1 O2 94.6(2) 3_666 . ?
O1 Dy1 O2 85.4(2) . . ?
O1 Dy1 O2 85.4(2) 3_666 3_666 ?
O1 Dy1 O2 94.6(2) . 3_666 ?
O2 Dy1 O2 180.0(3) . 3_666 ?
O1 Dy1 Cl1 96.46(16) 3_666 3_666 ?
O1 Dy1 Cl1 83.54(16) . 3_666 ?
O2 Dy1 Cl1 83.86(15) . 3_666 ?
O2 Dy1 Cl1 96.14(15) 3_666 3_666 ?
O1 Dy1 Cl1 83.54(16) 3_666 . ?
O1 Dy1 Cl1 96.46(16) . . ?
O2 Dy1 Cl1 96.14(15) . . ?
O2 Dy1 Cl1 83.86(15) 3_666 . ?
Cl1 Dy1 Cl1 180.00(10) 3_666 . ?
C1 O1 Dy1 149.7(5) . . ?
O1 C1 C10 123.9(8) . . ?
O1 C1 C2 118.8(7) . . ?
C10 C1 C2 117.3(8) . . ?
C3 C2 C1 121.2(9) . . ?
C3 C2 H2A 119.4 . . ?
C1 C2 H2A 119.4 . . ?
C2 C3 C4 120.4(9) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C9 C4 C3 122.0(9) . . ?
C9 C4 C5 119.6(9) . . ?
C3 C4 C5 118.3(10) . . ?
C6 C5 C4 119.6(10) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 122.6(10) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C6 C7 C8 119.1(11) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C7 C8 C9 119.6(10) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C4 C9 C8 119.4(8) . . ?
C4 C9 C10 117.8(8) . . ?
C8 C9 C10 122.7(9) . . ?
C11 C10 C1 118.7(8) . . ?
C11 C10 C9 120.2(8) . . ?
C1 C10 C9 121.1(8) . . ?
N1 C11 C10 129.4(8) . . ?
N1 C11 H11 115.3 . . ?
C10 C11 H11 115.3 . . ?
C11 N1 C12 123.4(7) . . ?
C11 N1 H1 118.3 . . ?
C12 N1 H1 118.3 . . ?
N1 C12 C13 115.1(7) . . ?
N1 C12 H12A 108.5 . . ?
C13 C12 H12A 108.5 . . ?
N1 C12 H12B 108.5 . . ?
C13 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C14 C13 C12 110.2(7) . . ?
C14 C13 C15 108.1(7) . . ?
C12 C13 C15 112.8(7) . . ?
C14 C13 H13 108.5 . . ?
C12 C13 H13 108.5 . . ?
C15 C13 H13 108.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C13 116.3(8) . . ?
N2 C15 H15A 108.2 . . ?
C13 C15 H15A 108.2 . . ?
N2 C15 H15B 108.2 . . ?
C13 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
C16 N2 C15 123.5(7) . . ?
C16 N2 H2 118.2 . . ?
C15 N2 H2 118.2 . . ?
N2 C16 C17 128.4(8) . . ?
N2 C16 H16 115.8 . . ?
C17 C16 H16 115.8 . . ?
C16 C17 C18 123.2(7) . . ?
C16 C17 C26 119.0(7) . . ?
C18 C17 C26 117.7(7) . . ?
C23 C18 C19 119.6(8) . . ?
C23 C18 C17 119.4(7) . . ?
C19 C18 C17 121.1(8) . . ?
C20 C19 C18 118.4(9) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C21 C20 C19 121.2(10) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 121.4(11) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C23 120.3(10) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C24 120.9(8) . . ?
C18 C23 C22 119.0(9) . . ?
C24 C23 C22 120.0(9) . . ?
C25 C24 C23 120.0(10) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 123.2(9) . . ?
C24 C25 H25 118.4 . . ?
C26 C25 H25 118.4 . . ?
O2 C26 C25 121.5(8) . . ?
O2 C26 C17 119.8(8) . . ?
C25 C26 C17 118.7(7) . . ?
C26 O2 Dy1 150.1(5) . . ?
C27 O3 H3A 110.7 . . ?
O3 C27 H27A 109.5 . . ?
O3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 O4 H4 105.6 . . ?
O4 C28 H28A 111.1 . . ?
O4 C28 H28B 108.4 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 108.9 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C1 C10 -144.1(8) . . . . ?
Dy1 O1 C1 C2 33.3(13) . . . . ?
O1 C1 C2 C3 -178.0(8) . . . . ?
C10 C1 C2 C3 -0.5(12) . . . . ?
C1 C2 C3 C4 -0.8(13) . . . . ?
C2 C3 C4 C9 -0.6(14) . . . . ?
C2 C3 C4 C5 -177.8(9) . . . . ?
C9 C4 C5 C6 1.3(15) . . . . ?
C3 C4 C5 C6 178.6(10) . . . . ?
C4 C5 C6 C7 -3.2(19) . . . . ?
C5 C6 C7 C8 5(2) . . . . ?
C6 C7 C8 C9 -4.3(18) . . . . ?
C3 C4 C9 C8 -178.1(8) . . . . ?
C5 C4 C9 C8 -1.0(13) . . . . ?
C3 C4 C9 C10 3.1(13) . . . . ?
C5 C4 C9 C10 -179.7(8) . . . . ?
C7 C8 C9 C4 2.5(15) . . . . ?
C7 C8 C9 C10 -178.8(10) . . . . ?
O1 C1 C10 C11 2.9(11) . . . . ?
C2 C1 C10 C11 -174.5(7) . . . . ?
O1 C1 C10 C9 -179.5(7) . . . . ?
C2 C1 C10 C9 3.1(11) . . . . ?
C4 C9 C10 C11 173.1(8) . . . . ?
C8 C9 C10 C11 -5.6(13) . . . . ?
C4 C9 C10 C1 -4.4(12) . . . . ?
C8 C9 C10 C1 177.0(8) . . . . ?
C1 C10 C11 N1 -1.7(13) . . . . ?
C9 C10 C11 N1 -179.3(7) . . . . ?
C10 C11 N1 C12 178.6(8) . . . . ?
C11 N1 C12 C13 -84.9(10) . . . . ?
N1 C12 C13 C14 163.4(8) . . . . ?
N1 C12 C13 C15 -75.6(10) . . . . ?
C14 C13 C15 N2 -162.0(7) . . . . ?
C12 C13 C15 N2 75.9(9) . . . . ?
C13 C15 N2 C16 99.7(9) . . . . ?
C15 N2 C16 C17 176.6(9) . . . . ?
N2 C16 C17 C18 -177.0(9) . . . . ?
N2 C16 C17 C26 5.1(15) . . . . ?
C16 C17 C18 C23 -177.4(9) . . . . ?
C26 C17 C18 C23 0.5(14) . . . . ?
C16 C17 C18 C19 2.2(15) . . . . ?
C26 C17 C18 C19 -180.0(9) . . . . ?
C23 C18 C19 C20 -1.3(17) . . . . ?
C17 C18 C19 C20 179.2(10) . . . . ?
C18 C19 C20 C21 2(2) . . . . ?
C19 C20 C21 C22 -3(2) . . . . ?
C20 C21 C22 C23 2(2) . . . . ?
C19 C18 C23 C24 -177.4(11) . . . . ?
C17 C18 C23 C24 2.1(16) . . . . ?
C19 C18 C23 C22 0.8(16) . . . . ?
C17 C18 C23 C22 -179.7(10) . . . . ?
C21 C22 C23 C18 -1.2(19) . . . . ?
C21 C22 C23 C24 177.0(13) . . . . ?
C18 C23 C24 C25 -3.8(18) . . . . ?
C22 C23 C24 C25 178.0(11) . . . . ?
C23 C24 C25 C26 2.7(18) . . . . ?
C24 C25 C26 O2 -179.5(10) . . . . ?
C24 C25 C26 C17 0.0(16) . . . . ?
C16 C17 C26 O2 -4.1(13) . . . . ?
C18 C17 C26 O2 177.9(8) . . . . ?
C16 C17 C26 C25 176.4(9) . . . . ?
C18 C17 C26 C25 -1.6(13) . . . . ?
C25 C26 O2 Dy1 -0.6(17) . . . . ?
C17 C26 O2 Dy1 179.9(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2A Cl1 0.93 2.98 3.759(10) 141.9 .
C11 H11 O3 0.93 2.47 3.345(15) 157.3 .
N1 H1 Cl1 0.86 2.59 3.316(7) 142.5 3_666
N1 H1 O1 0.86 2.08 2.707(8) 129.4 .
C15 H15A Cl2 0.97 2.90 3.674(8) 137.5 .
N2 H2 Cl1 0.86 2.68 3.376(6) 138.9 3_666
N2 H2 O2 0.86 1.99 2.632(8) 130.3 .
C16 H16 Cl2 0.93 2.78 3.665(8) 159.1 .
C25 H25 Cl1 0.93 2.97 3.789(10) 148.3 .
O3 H3A O4 0.84 2.08 2.81(2) 145.9 3_766
O4 H4 Cl2 0.85 2.52 3.302(19) 153.3 1_545

_refine_diff_density_max         1.471
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.110



# start Validation Reply Form
_vrf_PLAT910_CZL-YS-FSY-13       
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note 
RESPONSE: Theta min = 3.345 deg. The theta value of the missing reflections 
are less than 3.345 deg. Therefore, the related reflections were excluded.                                           .
;
# end Validation Reply Form
####################################################################### 
# 
# 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_dsy-32
_database_code_depnum_ccdc_archive 'CCDC 2076968'
loop_
_audit_author_name
_audit_author_address
'Frank cluster'
;Frank cluster
China
;
_audit_update_record             
;
2021-04-12 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H27 Cl3 Dy N3 O3'
_chemical_formula_sum            'C36 H27 Cl3 Dy N3 O3'
_chemical_formula_weight         818.45

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'
Cl Cl 0.1484 0.1585 '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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 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+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.2304(5)
_cell_length_b                   15.8568(3)
_cell_length_c                   17.5018(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.995(2)
_cell_angle_gamma                90
_cell_volume                     6961.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8117
_cell_measurement_theta_min      3.9440
_cell_measurement_theta_max      28.9940

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_F_000             3240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.416
_shelx_estimated_absorpt_T_min   0.631
_shelx_estimated_absorpt_T_max   0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19747
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.298
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6120
_reflns_number_gt                5100
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0214P)²+15.3439P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6120
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0670
_refine_ls_wR_factor_gt          0.0604
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.30928(2) 0.42899(2) 0.18014(2) 0.03772(7) Uani 1 1 d . . . . .
Cl2 Cl 0.37990(4) 0.49589(7) 0.30985(6) 0.0609(3) Uani 1 1 d . . . . .
Cl3 Cl 0.23755(4) 0.42530(7) 0.25764(7) 0.0609(3) Uani 1 1 d . . . . .
Cl1 Cl 0.24075(4) 0.36475(7) 0.05384(7) 0.0601(3) Uani 1 1 d . . . . .
O1 O 0.33530(10) 0.29896(16) 0.21959(17) 0.0501(7) Uani 1 1 d . . . . .
O2 O 0.19769(11) 0.06219(15) 0.35987(15) 0.0453(6) Uani 1 1 d . . . . .
O3 O 0.37869(10) 0.42413(16) 0.12727(16) 0.0485(7) Uani 1 1 d . . . . .
N1 N 0.26970(11) 0.1760(2) 0.17089(18) 0.0428(8) Uani 1 1 d . . . . .
N3 N 0.46269(13) 0.5213(2) 0.16640(19) 0.0466(8) Uani 1 1 d . . . . .
N2 N 0.18148(12) 0.1749(2) 0.24683(18) 0.0438(8) Uani 1 1 d . . . . .
C11 C 0.30979(14) 0.1277(2) 0.2051(2) 0.0384(9) Uani 1 1 d . . . . .
H11 H 0.3036 0.0700 0.2052 0.046 Uiso 1 1 calc R U . . .
C35 C 0.47948(15) 0.4709(2) 0.1193(2) 0.0438(9) Uani 1 1 d . . . . .
H35 H 0.5122 0.4837 0.1115 0.053 Uiso 1 1 calc R U . . .
C34 C 0.45261(14) 0.3996(2) 0.0797(2) 0.0390(9) Uani 1 1 d . . . . .
C4 C 0.45685(16) 0.1286(3) 0.3133(2) 0.0498(10) Uani 1 1 d . . . . .
C25 C 0.40248(14) 0.3758(2) 0.0893(2) 0.0391(9) Uani 1 1 d . . . . .
C33 C 0.47771(14) 0.3467(3) 0.0335(2) 0.0409(9) Uani 1 1 d . . . . .
C24 C 0.19200(14) 0.1223(2) 0.4078(2) 0.0395(9) Uani 1 1 d . . . . .
C2 C 0.42625(15) 0.2721(3) 0.2837(2) 0.0504(10) Uani 1 1 d . . . . .
H2 H 0.4337 0.3295 0.2867 0.061 Uiso 1 1 calc R U . . .
C26 C 0.37927(15) 0.2972(3) 0.0565(2) 0.0458(10) Uani 1 1 d . . . . .
H26 H 0.3467 0.2807 0.0628 0.055 Uiso 1 1 calc R U . . .
C9 C 0.40488(15) 0.0970(2) 0.2766(2) 0.0432(9) Uani 1 1 d . . . . .
C1 C 0.37319(15) 0.2441(2) 0.2468(2) 0.0402(9) Uani 1 1 d . . . . .
C12 C 0.21559(14) 0.1466(3) 0.1329(2) 0.0441(9) Uani 1 1 d . . . . .
H12A H 0.2130 0.0871 0.1441 0.053 Uiso 1 1 calc R U . . .
H12B H 0.2071 0.1535 0.0755 0.053 Uiso 1 1 calc R U . . .
C13 C 0.17598(15) 0.1958(3) 0.1633(2) 0.0468(10) Uani 1 1 d . . . . .
H13A H 0.1818 0.2557 0.1587 0.056 Uiso 1 1 calc R U . . .
H13B H 0.1401 0.1828 0.1308 0.056 Uiso 1 1 calc R U . . .
C10 C 0.36225(14) 0.1564(2) 0.2421(2) 0.0378(8) Uani 1 1 d . . . . .
C3 C 0.46585(16) 0.2163(3) 0.3143(2) 0.0551(11) Uani 1 1 d . . . . .
H3 H 0.5003 0.2364 0.3370 0.066 Uiso 1 1 calc R U . . .
C15 C 0.18230(14) 0.2068(2) 0.3814(2) 0.0390(9) Uani 1 1 d . . . . .
C23 C 0.19665(17) 0.1037(3) 0.4886(2) 0.0556(11) Uani 1 1 d . . . . .
H23 H 0.2031 0.0486 0.5069 0.067 Uiso 1 1 calc R U . . .
C16 C 0.17618(15) 0.2722(3) 0.4368(3) 0.0472(10) Uani 1 1 d . . . . .
C32 C 0.52650(15) 0.3666(3) 0.0188(2) 0.0525(11) Uani 1 1 d . . . . .
H32 H 0.5432 0.4176 0.0370 0.063 Uiso 1 1 calc R U . . .
C27 C 0.40399(16) 0.2470(3) 0.0167(2) 0.0493(10) Uani 1 1 d . . . . .
H27 H 0.3884 0.1956 -0.0026 0.059 Uiso 1 1 calc R U . . .
C28 C 0.45328(16) 0.2697(3) 0.0030(2) 0.0469(10) Uani 1 1 d . . . . .
C36 C 0.49428(19) 0.5944(2) 0.2052(2) 0.0552(11) Uani 1 1 d . . . . .
H36A H 0.4752 0.6456 0.1838 0.066 Uiso 1 1 calc R U . . .
H36B H 0.5278 0.5948 0.1922 0.066 Uiso 1 1 calc R U . . .
C31 C 0.54958(18) 0.3118(3) -0.0219(3) 0.0658(13) Uani 1 1 d . . . . .
H31 H 0.5817 0.3264 -0.0310 0.079 Uiso 1 1 calc R U . . .
C30 C 0.5261(2) 0.2357(4) -0.0495(3) 0.0748(15) Uani 1 1 d . . . . .
H30 H 0.5426 0.1987 -0.0759 0.090 Uiso 1 1 calc R U . . .
C29 C 0.4788(2) 0.2148(3) -0.0379(3) 0.0663(13) Uani 1 1 d . . . . .
H29 H 0.4628 0.1636 -0.0571 0.080 Uiso 1 1 calc R U . . .
C19 C 0.1652(2) 0.3929(4) 0.5483(4) 0.095(2) Uani 1 1 d . . . . .
H19 H 0.1616 0.4330 0.5851 0.114 Uiso 1 1 calc R U . . .
C14 C 0.18027(14) 0.2283(2) 0.3022(2) 0.0433(9) Uani 1 1 d . . . . .
H14 H 0.1779 0.2852 0.2888 0.052 Uiso 1 1 calc R U . . .
C6 C 0.4906(2) -0.0119(3) 0.3451(3) 0.0862(17) Uani 1 1 d . . . . .
H6 H 0.5187 -0.0485 0.3674 0.103 Uiso 1 1 calc R U . . .
C5 C 0.49876(19) 0.0724(3) 0.3480(3) 0.0709(14) Uani 1 1 d . . . . .
H5 H 0.5326 0.0935 0.3732 0.085 Uiso 1 1 calc R U . . .
C8 C 0.39805(18) 0.0095(3) 0.2751(3) 0.0654(13) Uani 1 1 d . . . . .
H8 H 0.3645 -0.0130 0.2509 0.078 Uiso 1 1 calc R U . . .
C22 C 0.19187(18) 0.1653(3) 0.5396(3) 0.0629(13) Uani 1 1 d . . . . .
H22 H 0.1956 0.1510 0.5925 0.075 Uiso 1 1 calc R U . . .
C21 C 0.18150(15) 0.2498(3) 0.5164(3) 0.0541(11) Uani 1 1 d . . . . .
C20 C 0.1759(2) 0.3116(4) 0.5712(3) 0.0788(16) Uani 1 1 d . . . . .
H20 H 0.1796 0.2964 0.6239 0.095 Uiso 1 1 calc R U . . .
C7 C 0.4397(2) -0.0435(3) 0.3084(4) 0.0869(18) Uani 1 1 d . . . . .
H7 H 0.4341 -0.1014 0.3065 0.104 Uiso 1 1 calc R U . . .
C17 C 0.1646(2) 0.3568(3) 0.4154(3) 0.0711(14) Uani 1 1 d . . . . .
H17 H 0.1601 0.3733 0.3628 0.085 Uiso 1 1 calc R U . . .
C18 C 0.1597(2) 0.4160(3) 0.4702(5) 0.0928(19) Uani 1 1 d . . . . .
H18 H 0.1526 0.4719 0.4547 0.111 Uiso 1 1 calc R U . . .


_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 O2 2.216(2) 4 ?
Dy1 O1 2.218(2) . ?
Dy1 O3 2.272(2) . ?
Dy1 Cl1 2.6138(11) . ?
Dy1 Cl3 2.6221(10) . ?
Dy1 Cl2 2.6929(11) . ?
O1 C1 1.302(4) . ?
O2 C24 1.307(4) . ?
O2 Dy1 2.216(2) 4_545 ?
O3 C25 1.289(4) . ?
N1 C11 1.297(4) . ?
N1 C12 1.456(4) . ?
N3 C35 1.312(5) . ?
N3 C36 1.470(5) . ?
N2 C14 1.294(5) . ?
N2 C13 1.465(5) . ?
C11 C10 1.414(5) . ?
C11 H11 0.9300 . ?
C35 C34 1.404(5) . ?
C35 H35 0.9300 . ?
C34 C25 1.424(5) . ?
C34 C33 1.450(5) . ?
C4 C5 1.407(6) . ?
C4 C3 1.409(6) . ?
C4 C9 1.418(5) . ?
C25 C26 1.432(5) . ?
C33 C28 1.410(5) . ?
C33 C32 1.413(5) . ?
C24 C23 1.415(5) . ?
C24 C15 1.416(5) . ?
C2 C3 1.351(5) . ?
C2 C1 1.423(5) . ?
C2 H2 0.9300 . ?
C26 C27 1.342(5) . ?
C26 H26 0.9300 . ?
C9 C8 1.397(6) . ?
C9 C10 1.451(5) . ?
C1 C10 1.418(5) . ?
C12 C13 1.514(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C3 H3 0.9300 . ?
C15 C14 1.413(5) . ?
C15 C16 1.460(5) . ?
C23 C22 1.352(6) . ?
C23 H23 0.9300 . ?
C16 C17 1.403(6) . ?
C16 C21 1.404(6) . ?
C32 C31 1.371(6) . ?
C32 H32 0.9300 . ?
C27 C28 1.428(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.411(6) . ?
C36 C36 1.508(8) 2_655 ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C31 C30 1.378(7) . ?
C31 H31 0.9300 . ?
C30 C29 1.356(7) . ?
C30 H30 0.9300 . ?
C29 H29 0.9300 . ?
C19 C20 1.354(8) . ?
C19 C18 1.382(9) . ?
C19 H19 0.9300 . ?
C14 H14 0.9300 . ?
C6 C5 1.352(7) . ?
C6 C7 1.394(7) . ?
C6 H6 0.9300 . ?
C5 H5 0.9300 . ?
C8 C7 1.367(6) . ?
C8 H8 0.9300 . ?
C22 C21 1.403(6) . ?
C22 H22 0.9300 . ?
C21 C20 1.410(6) . ?
C20 H20 0.9300 . ?
C7 H7 0.9300 . ?
C17 C18 1.376(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?

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
O2 Dy1 O1 166.92(10) 4 . ?
O2 Dy1 O3 84.59(10) 4 . ?
O1 Dy1 O3 83.39(10) . . ?
O2 Dy1 Cl1 97.55(7) 4 . ?
O1 Dy1 Cl1 88.50(7) . . ?
O3 Dy1 Cl1 94.43(7) . . ?
O2 Dy1 Cl3 100.33(7) 4 . ?
O1 Dy1 Cl3 91.16(7) . . ?
O3 Dy1 Cl3 172.54(7) . . ?
Cl1 Dy1 Cl3 90.50(4) . . ?
O2 Dy1 Cl2 82.17(7) 4 . ?
O1 Dy1 Cl2 91.75(7) . . ?
O3 Dy1 Cl2 85.48(7) . . ?
Cl1 Dy1 Cl2 179.72(4) . . ?
Cl3 Dy1 Cl2 89.62(4) . . ?
C1 O1 Dy1 150.2(2) . . ?
C24 O2 Dy1 152.1(2) . 4_545 ?
C25 O3 Dy1 142.8(2) . . ?
C11 N1 C12 124.9(3) . . ?
C35 N3 C36 121.5(3) . . ?
C14 N2 C13 125.6(3) . . ?
N1 C11 C10 124.8(3) . . ?
N1 C11 H11 117.6 . . ?
C10 C11 H11 117.6 . . ?
N3 C35 C34 126.0(4) . . ?
N3 C35 H35 117.0 . . ?
C34 C35 H35 117.0 . . ?
C35 C34 C25 120.2(3) . . ?
C35 C34 C33 119.8(3) . . ?
C25 C34 C33 119.9(3) . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 C9 119.9(4) . . ?
C3 C4 C9 119.3(3) . . ?
O3 C25 C34 120.4(3) . . ?
O3 C25 C26 120.8(3) . . ?
C34 C25 C26 118.8(3) . . ?
C28 C33 C32 117.4(4) . . ?
C28 C33 C34 118.8(3) . . ?
C32 C33 C34 123.7(4) . . ?
O2 C24 C23 119.8(4) . . ?
O2 C24 C15 121.6(3) . . ?
C23 C24 C15 118.6(4) . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C27 C26 C25 120.7(4) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C8 C9 C4 117.4(4) . . ?
C8 C9 C10 123.8(4) . . ?
C4 C9 C10 118.7(3) . . ?
O1 C1 C10 121.0(3) . . ?
O1 C1 C2 119.9(3) . . ?
C10 C1 C2 119.2(3) . . ?
N1 C12 C13 110.6(3) . . ?
N1 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N2 C13 C12 110.9(3) . . ?
N2 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.0 . . ?
C11 C10 C1 119.7(3) . . ?
C11 C10 C9 120.7(3) . . ?
C1 C10 C9 119.6(3) . . ?
C2 C3 C4 122.3(4) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C14 C15 C24 120.0(3) . . ?
C14 C15 C16 120.0(4) . . ?
C24 C15 C16 119.9(3) . . ?
C22 C23 C24 120.8(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C17 C16 C21 117.2(4) . . ?
C17 C16 C15 124.0(4) . . ?
C21 C16 C15 118.8(4) . . ?
C31 C32 C33 120.9(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C26 C27 C28 122.5(4) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C33 C28 C29 119.7(4) . . ?
C33 C28 C27 119.2(3) . . ?
C29 C28 C27 121.1(4) . . ?
N3 C36 C36 113.2(3) . 2_655 ?
N3 C36 H36A 108.9 . . ?
C36 C36 H36A 108.9 2_655 . ?
N3 C36 H36B 108.9 . . ?
C36 C36 H36B 108.9 2_655 . ?
H36A C36 H36B 107.7 . . ?
C32 C31 C30 121.1(4) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C29 C30 C31 119.8(4) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C29 C28 121.0(5) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C20 C19 C18 119.9(5) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
N2 C14 C15 125.1(4) . . ?
N2 C14 H14 117.5 . . ?
C15 C14 H14 117.5 . . ?
C5 C6 C7 119.5(4) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C5 C4 120.9(5) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C7 C8 C9 121.3(5) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C23 C22 C21 123.1(4) . . ?
C23 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
C22 C21 C16 118.9(4) . . ?
C22 C21 C20 121.1(5) . . ?
C16 C21 C20 120.0(5) . . ?
C19 C20 C21 120.9(5) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C8 C7 C6 120.9(5) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C18 C17 C16 121.6(5) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 120.3(6) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?

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
C12 N1 C11 C10 -179.8(3) . . . . ?
C36 N3 C35 C34 179.8(3) . . . . ?
N3 C35 C34 C25 -0.4(6) . . . . ?
N3 C35 C34 C33 -176.1(3) . . . . ?
Dy1 O3 C25 C34 -169.8(3) . . . . ?
Dy1 O3 C25 C26 9.7(6) . . . . ?
C35 C34 C25 O3 7.3(5) . . . . ?
C33 C34 C25 O3 -176.9(3) . . . . ?
C35 C34 C25 C26 -172.2(3) . . . . ?
C33 C34 C25 C26 3.5(5) . . . . ?
C35 C34 C33 C28 171.8(3) . . . . ?
C25 C34 C33 C28 -3.9(5) . . . . ?
C35 C34 C33 C32 -6.3(6) . . . . ?
C25 C34 C33 C32 177.9(3) . . . . ?
Dy1 O2 C24 C23 31.3(7) 4_545 . . . ?
Dy1 O2 C24 C15 -150.1(4) 4_545 . . . ?
O3 C25 C26 C27 179.8(4) . . . . ?
C34 C25 C26 C27 -0.7(6) . . . . ?
C5 C4 C9 C8 -1.6(6) . . . . ?
C3 C4 C9 C8 178.4(4) . . . . ?
C5 C4 C9 C10 179.3(4) . . . . ?
C3 C4 C9 C10 -0.8(6) . . . . ?
Dy1 O1 C1 C10 -163.7(3) . . . . ?
Dy1 O1 C1 C2 17.8(7) . . . . ?
C3 C2 C1 O1 178.1(4) . . . . ?
C3 C2 C1 C10 -0.4(6) . . . . ?
C11 N1 C12 C13 129.4(4) . . . . ?
C14 N2 C13 C12 137.7(4) . . . . ?
N1 C12 C13 N2 -69.4(4) . . . . ?
N1 C11 C10 C1 3.0(6) . . . . ?
N1 C11 C10 C9 -178.0(3) . . . . ?
O1 C1 C10 C11 2.0(5) . . . . ?
C2 C1 C10 C11 -179.5(3) . . . . ?
O1 C1 C10 C9 -176.9(3) . . . . ?
C2 C1 C10 C9 1.5(5) . . . . ?
C8 C9 C10 C11 1.0(6) . . . . ?
C4 C9 C10 C11 -179.9(4) . . . . ?
C8 C9 C10 C1 180.0(4) . . . . ?
C4 C9 C10 C1 -1.0(5) . . . . ?
C1 C2 C3 C4 -1.5(7) . . . . ?
C5 C4 C3 C2 -178.0(4) . . . . ?
C9 C4 C3 C2 2.0(7) . . . . ?
O2 C24 C15 C14 -2.1(5) . . . . ?
C23 C24 C15 C14 176.6(3) . . . . ?
O2 C24 C15 C16 180.0(3) . . . . ?
C23 C24 C15 C16 -1.3(5) . . . . ?
O2 C24 C23 C22 178.8(4) . . . . ?
C15 C24 C23 C22 0.1(6) . . . . ?
C14 C15 C16 C17 4.5(6) . . . . ?
C24 C15 C16 C17 -177.6(4) . . . . ?
C14 C15 C16 C21 -176.3(3) . . . . ?
C24 C15 C16 C21 1.7(5) . . . . ?
C28 C33 C32 C31 -1.6(6) . . . . ?
C34 C33 C32 C31 176.6(4) . . . . ?
C25 C26 C27 C28 -1.8(6) . . . . ?
C32 C33 C28 C29 2.2(6) . . . . ?
C34 C33 C28 C29 -176.0(4) . . . . ?
C32 C33 C28 C27 179.8(4) . . . . ?
C34 C33 C28 C27 1.6(5) . . . . ?
C26 C27 C28 C33 1.3(6) . . . . ?
C26 C27 C28 C29 178.9(4) . . . . ?
C35 N3 C36 C36 -124.7(5) . . . 2_655 ?
C33 C32 C31 C30 -0.2(7) . . . . ?
C32 C31 C30 C29 1.4(8) . . . . ?
C31 C30 C29 C28 -0.7(8) . . . . ?
C33 C28 C29 C30 -1.1(7) . . . . ?
C27 C28 C29 C30 -178.7(4) . . . . ?
C13 N2 C14 C15 175.8(3) . . . . ?
C24 C15 C14 N2 7.2(6) . . . . ?
C16 C15 C14 N2 -174.9(3) . . . . ?
C7 C6 C5 C4 -1.1(9) . . . . ?
C3 C4 C5 C6 -178.2(5) . . . . ?
C9 C4 C5 C6 1.8(8) . . . . ?
C4 C9 C8 C7 0.7(7) . . . . ?
C10 C9 C8 C7 179.8(5) . . . . ?
C24 C23 C22 C21 0.9(7) . . . . ?
C23 C22 C21 C16 -0.5(7) . . . . ?
C23 C22 C21 C20 178.9(4) . . . . ?
C17 C16 C21 C22 178.5(4) . . . . ?
C15 C16 C21 C22 -0.8(6) . . . . ?
C17 C16 C21 C20 -0.8(6) . . . . ?
C15 C16 C21 C20 179.9(4) . . . . ?
C18 C19 C20 C21 0.0(9) . . . . ?
C22 C21 C20 C19 -179.1(5) . . . . ?
C16 C21 C20 C19 0.2(7) . . . . ?
C9 C8 C7 C6 0.0(9) . . . . ?
C5 C6 C7 C8 0.2(9) . . . . ?
C21 C16 C17 C18 1.3(7) . . . . ?
C15 C16 C17 C18 -179.5(4) . . . . ?
C16 C17 C18 C19 -1.1(8) . . . . ?
C20 C19 C18 C17 0.5(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11 H11 Cl3 0.93 2.69 3.570(4) 157.2 4_545
C35 H35 Cl2 0.93 2.77 3.553(4) 142.6 2_655
C12 H12B Cl1 0.97 2.98 3.770(4) 139.4 7
C36 H36B Cl2 0.97 2.89 3.729(5) 144.9 2_655
C14 H14 Cl3 0.93 2.86 3.648(4) 143.3 .

_refine_diff_density_max         0.634
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_20180625_CZL_YS_BSY_30AAAA
_database_code_depnum_ccdc_archive 'CCDC 2076969'
loop_
_audit_author_name
_audit_author_address
'Frank cluster'
;Frank cluster
China
;
_audit_update_record             
;
2021-04-12 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H44 Cl6 Dy2 N4 O4, 2(C2 H3 N)'
_chemical_formula_sum            'C54 H50 Cl6 Dy2 N6 O4'
_chemical_formula_weight         1384.70

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'
Cl Cl 0.1484 0.1585 '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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   18.9696(6)
_cell_length_b                   13.6836(4)
_cell_length_c                   23.1068(13)
_cell_angle_alpha                90
_cell_angle_beta                 113.359(3)
_cell_angle_gamma                90
_cell_volume                     5506.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7295
_cell_measurement_theta_min      3.7750
_cell_measurement_theta_max      28.2420

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_F_000             2728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    3.034
_shelx_estimated_absorpt_T_min   0.473
_shelx_estimated_absorpt_T_max   0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19496
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.471
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             4659
_reflns_number_gt                3864
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0598P)²+10.4551P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4659
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.1043
_refine_ls_wR_factor_gt          0.0940
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.2500 0.29651(2) 0.5000 0.03879(12) Uani 1 2 d S T P . .
Dy2 Dy 0.2500 0.60145(3) 0.5000 0.04035(13) Uani 1 2 d S T P . .
Cl1 Cl 0.13929(10) 0.17768(15) 0.48486(8) 0.0785(5) Uani 1 1 d . . . . .
Cl2 Cl 0.14961(7) 0.44871(10) 0.48026(7) 0.0496(3) Uani 1 1 d . . . . .
Cl3 Cl 0.13695(12) 0.72078(15) 0.47206(9) 0.0914(7) Uani 1 1 d . . . . .
O1 O 0.2291(2) 0.3105(3) 0.39864(17) 0.0496(9) Uani 1 1 d . . . . .
H1 H 0.2764 0.3045 0.3958 0.074 Uiso 1 1 d R U . . .
O2 O 0.2379(2) 0.5874(3) 0.40044(17) 0.0515(9) Uani 1 1 d . . . . .
H2 H 0.2843 0.5625 0.4023 0.077 Uiso 1 1 d R U . . .
N1 N 0.3355(2) 0.3558(4) 0.3575(2) 0.0508(11) Uani 1 1 d . . . . .
N2 N 0.3575(3) 0.5788(4) 0.3710(2) 0.0513(11) Uani 1 1 d . . . . .
C1 C 0.1783(3) 0.3233(4) 0.3424(2) 0.0418(12) Uani 1 1 d . . . . .
C2 C 0.0990(3) 0.3125(4) 0.3299(3) 0.0515(14) Uani 1 1 d . . . . .
H2A H 0.0842 0.2961 0.3625 0.062 Uiso 1 1 calc R U . . .
C3 C 0.0450(3) 0.3260(5) 0.2713(3) 0.0542(14) Uani 1 1 d . . . . .
H3 H -0.0063 0.3175 0.2646 0.065 Uiso 1 1 calc R U . . .
C4 C 0.0630(3) 0.3525(4) 0.2193(2) 0.0484(12) Uani 1 1 d . . . . .
C5 C 0.0051(4) 0.3669(5) 0.1593(3) 0.0634(16) Uani 1 1 d . . . . .
H5 H -0.0459 0.3589 0.1536 0.076 Uiso 1 1 calc R U . . .
C6 C 0.0216(4) 0.3921(5) 0.1093(3) 0.0697(18) Uani 1 1 d . . . . .
H6 H -0.0176 0.4011 0.0697 0.084 Uiso 1 1 calc R U . . .
C7 C 0.0978(5) 0.4044(5) 0.1180(3) 0.0659(18) Uani 1 1 d . . . . .
H7 H 0.1095 0.4226 0.0840 0.079 Uiso 1 1 calc R U . . .
C8 C 0.1563(4) 0.3901(4) 0.1760(3) 0.0531(14) Uani 1 1 d . . . . .
H8 H 0.2070 0.3976 0.1805 0.064 Uiso 1 1 calc R U . . .
C9 C 0.1412(3) 0.3644(4) 0.2290(2) 0.0432(11) Uani 1 1 d . . . . .
C10 C 0.1993(3) 0.3493(4) 0.2920(2) 0.0411(11) Uani 1 1 d . . . . .
C11 C 0.2782(3) 0.3623(4) 0.3031(3) 0.0442(12) Uani 1 1 d . . . . .
H11 H 0.2895 0.3767 0.2684 0.053 Uiso 1 1 calc R U . . .
C12 C 0.4165(3) 0.3686(5) 0.3668(3) 0.0572(15) Uani 1 1 d . . . . .
H12A H 0.4190 0.3823 0.3264 0.069 Uiso 1 1 calc R U . . .
H12B H 0.4440 0.3080 0.3827 0.069 Uiso 1 1 calc R U . . .
C13 C 0.4558(3) 0.4509(4) 0.4125(3) 0.0546(15) Uani 1 1 d . . . . .
H13A H 0.4414 0.4460 0.4483 0.065 Uiso 1 1 calc R U . . .
H13B H 0.5109 0.4412 0.4282 0.065 Uiso 1 1 calc R U . . .
C14 C 0.4381(3) 0.5526(4) 0.3863(3) 0.0562(15) Uani 1 1 d . . . . .
H14A H 0.4713 0.5986 0.4168 0.067 Uiso 1 1 calc R U . . .
H14B H 0.4484 0.5571 0.3485 0.067 Uiso 1 1 calc R U . . .
C15 C 0.3080(3) 0.5988(4) 0.3144(3) 0.0459(12) Uani 1 1 d . . . . .
H15 H 0.3267 0.6052 0.2830 0.055 Uiso 1 1 calc R U . . .
C16 C 0.2277(3) 0.6116(3) 0.2966(2) 0.0401(11) Uani 1 1 d . . . . .
C17 C 0.1787(3) 0.6313(4) 0.2308(2) 0.0429(12) Uani 1 1 d . . . . .
C18 C 0.2062(4) 0.6544(4) 0.1840(3) 0.0562(14) Uani 1 1 d . . . . .
H18 H 0.2589 0.6572 0.1946 0.067 Uiso 1 1 calc R U . . .
C19 C 0.1569(5) 0.6729(5) 0.1234(3) 0.0688(19) Uani 1 1 d . . . . .
H19 H 0.1764 0.6886 0.0935 0.083 Uiso 1 1 calc R U . . .
C20 C 0.0773(5) 0.6683(5) 0.1057(3) 0.072(2) Uani 1 1 d . . . . .
H20 H 0.0440 0.6805 0.0642 0.086 Uiso 1 1 calc R U . . .
C21 C 0.0495(4) 0.6463(5) 0.1491(3) 0.0655(17) Uani 1 1 d . . . . .
H21 H -0.0034 0.6423 0.1370 0.079 Uiso 1 1 calc R U . . .
C22 C 0.0981(3) 0.6289(4) 0.2126(2) 0.0495(13) Uani 1 1 d . . . . .
C23 C 0.0687(3) 0.6094(5) 0.2586(3) 0.0578(15) Uani 1 1 d . . . . .
H23 H 0.0157 0.6056 0.2459 0.069 Uiso 1 1 calc R U . . .
C24 C 0.1138(3) 0.5957(5) 0.3208(3) 0.0542(14) Uani 1 1 d . . . . .
H24 H 0.0917 0.5846 0.3496 0.065 Uiso 1 1 calc R U . . .
C25 C 0.1951(3) 0.5987(4) 0.3411(2) 0.0421(12) Uani 1 1 d . . . . .
N3 N -0.1364(5) 0.5229(7) 0.2057(5) 0.111(3) Uani 1 1 d . . . . .
C26 C -0.1978(7) 0.4814(9) 0.0873(5) 0.125(4) Uani 1 1 d . . . . .
H26A H -0.1769 0.5233 0.0648 0.187 Uiso 1 1 calc R U . . .
H26B H -0.2524 0.4904 0.0716 0.187 Uiso 1 1 calc R U . . .
H26C H -0.1867 0.4145 0.0815 0.187 Uiso 1 1 calc R U . . .
C27 C -0.1636(5) 0.5053(7) 0.1540(5) 0.089(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.223(4) . ?
Dy1 O1 2.223(4) 2_556 ?
Dy1 Cl1 2.5679(15) 2_556 ?
Dy1 Cl1 2.5679(16) . ?
Dy1 Cl2 2.7356(13) 2_556 ?
Dy1 Cl2 2.7356(13) . ?
Dy2 O2 2.228(4) . ?
Dy2 O2 2.228(4) 2_556 ?
Dy2 Cl3 2.5660(17) . ?
Dy2 Cl3 2.5660(17) 2_556 ?
Dy2 Cl2 2.7411(14) . ?
Dy2 Cl2 2.7411(14) 2_556 ?
O1 C1 1.287(6) . ?
O1 H1 0.9301 . ?
O2 C25 1.295(6) . ?
O2 H2 0.9301 . ?
N1 C11 1.299(7) . ?
N1 C12 1.475(7) . ?
N2 C15 1.301(7) . ?
N2 C14 1.470(7) . ?
C1 C10 1.417(7) . ?
C1 C2 1.422(8) . ?
C2 C3 1.347(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.421(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.400(8) . ?
C4 C9 1.418(7) . ?
C5 C6 1.356(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.389(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.375(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.409(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.451(7) . ?
C10 C11 1.424(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.523(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.501(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.422(7) . ?
C15 H15 0.9300 . ?
C16 C25 1.407(7) . ?
C16 C17 1.458(7) . ?
C17 C18 1.411(8) . ?
C17 C22 1.417(8) . ?
C18 C19 1.364(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.402(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.339(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.410(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.407(9) . ?
C23 C24 1.363(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.423(8) . ?
C24 H24 0.9300 . ?
N3 C27 1.124(12) . ?
C26 C27 1.452(16) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O1 170.1(2) . 2_556 ?
O1 Dy1 Cl1 89.60(11) . 2_556 ?
O1 Dy1 Cl1 96.67(10) 2_556 2_556 ?
O1 Dy1 Cl1 96.67(10) . . ?
O1 Dy1 Cl1 89.59(11) 2_556 . ?
Cl1 Dy1 Cl1 101.43(10) 2_556 . ?
O1 Dy1 Cl2 86.10(10) . 2_556 ?
O1 Dy1 Cl2 86.39(11) 2_556 2_556 ?
Cl1 Dy1 Cl2 88.95(6) 2_556 2_556 ?
Cl1 Dy1 Cl2 169.25(6) . 2_556 ?
O1 Dy1 Cl2 86.38(11) . . ?
O1 Dy1 Cl2 86.10(10) 2_556 . ?
Cl1 Dy1 Cl2 169.25(6) 2_556 . ?
Cl1 Dy1 Cl2 88.95(6) . . ?
Cl2 Dy1 Cl2 80.84(6) 2_556 . ?
O2 Dy2 O2 170.1(2) . 2_556 ?
O2 Dy2 Cl3 93.52(11) . . ?
O2 Dy2 Cl3 92.80(12) 2_556 . ?
O2 Dy2 Cl3 92.80(12) . 2_556 ?
O2 Dy2 Cl3 93.52(11) 2_556 2_556 ?
Cl3 Dy2 Cl3 100.96(11) . 2_556 ?
O2 Dy2 Cl2 88.94(12) . . ?
O2 Dy2 Cl2 83.48(11) 2_556 . ?
Cl3 Dy2 Cl2 89.26(6) . . ?
Cl3 Dy2 Cl2 169.50(6) 2_556 . ?
O2 Dy2 Cl2 83.48(11) . 2_556 ?
O2 Dy2 Cl2 88.94(11) 2_556 2_556 ?
Cl3 Dy2 Cl2 169.50(6) . 2_556 ?
Cl3 Dy2 Cl2 89.26(6) 2_556 2_556 ?
Cl2 Dy2 Cl2 80.64(5) . 2_556 ?
Dy1 Cl2 Dy2 99.26(4) . . ?
C1 O1 Dy1 145.7(4) . . ?
C1 O1 H1 107.3 . . ?
Dy1 O1 H1 107.0 . . ?
C25 O2 Dy2 147.9(4) . . ?
C25 O2 H2 106.1 . . ?
Dy2 O2 H2 106.0 . . ?
C11 N1 C12 123.8(5) . . ?
C15 N2 C14 124.0(5) . . ?
O1 C1 C10 121.4(5) . . ?
O1 C1 C2 119.9(5) . . ?
C10 C1 C2 118.6(5) . . ?
C3 C2 C1 120.7(5) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C2 C3 C4 122.9(5) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C9 120.1(5) . . ?
C5 C4 C3 121.1(5) . . ?
C9 C4 C3 118.8(5) . . ?
C6 C5 C4 121.6(6) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 119.1(6) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C8 C7 C6 121.0(6) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 121.3(6) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C4 116.8(5) . . ?
C8 C9 C10 124.8(5) . . ?
C4 C9 C10 118.3(5) . . ?
C1 C10 C11 120.1(5) . . ?
C1 C10 C9 120.6(5) . . ?
C11 C10 C9 119.3(5) . . ?
N1 C11 C10 125.6(5) . . ?
N1 C11 H11 117.2 . . ?
C10 C11 H11 117.2 . . ?
N1 C12 C13 112.5(5) . . ?
N1 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N1 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C12 115.8(5) . . ?
C14 C13 H13A 108.3 . . ?
C12 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
C12 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
N2 C14 C13 111.6(5) . . ?
N2 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
N2 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
N2 C15 C16 125.5(5) . . ?
N2 C15 H15 117.3 . . ?
C16 C15 H15 117.3 . . ?
C25 C16 C15 120.2(5) . . ?
C25 C16 C17 120.2(5) . . ?
C15 C16 C17 119.4(5) . . ?
C18 C17 C22 117.5(5) . . ?
C18 C17 C16 124.3(5) . . ?
C22 C17 C16 118.2(5) . . ?
C19 C18 C17 121.1(6) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.8(6) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 119.3(6) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 121.9(6) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C23 C22 C21 121.8(6) . . ?
C23 C22 C17 119.0(5) . . ?
C21 C22 C17 119.2(6) . . ?
C24 C23 C22 123.4(5) . . ?
C24 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
C23 C24 C25 119.3(6) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
O2 C25 C16 121.1(5) . . ?
O2 C25 C24 119.2(5) . . ?
C16 C25 C24 119.7(5) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C26 179.1(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C1 C10 165.0(4) . . . . ?
Dy1 O1 C1 C2 -14.2(9) . . . . ?
O1 C1 C2 C3 179.8(5) . . . . ?
C10 C1 C2 C3 0.5(9) . . . . ?
C1 C2 C3 C4 -0.8(10) . . . . ?
C2 C3 C4 C5 -179.2(6) . . . . ?
C2 C3 C4 C9 0.7(9) . . . . ?
C9 C4 C5 C6 0.1(9) . . . . ?
C3 C4 C5 C6 -180.0(6) . . . . ?
C4 C5 C6 C7 -0.3(10) . . . . ?
C5 C6 C7 C8 0.9(10) . . . . ?
C6 C7 C8 C9 -1.3(10) . . . . ?
C7 C8 C9 C4 1.0(8) . . . . ?
C7 C8 C9 C10 -179.1(6) . . . . ?
C5 C4 C9 C8 -0.4(8) . . . . ?
C3 C4 C9 C8 179.6(5) . . . . ?
C5 C4 C9 C10 179.7(5) . . . . ?
C3 C4 C9 C10 -0.2(8) . . . . ?
O1 C1 C10 C11 -0.4(8) . . . . ?
C2 C1 C10 C11 178.9(5) . . . . ?
O1 C1 C10 C9 -179.4(5) . . . . ?
C2 C1 C10 C9 -0.1(8) . . . . ?
C8 C9 C10 C1 -179.9(5) . . . . ?
C4 C9 C10 C1 0.0(7) . . . . ?
C8 C9 C10 C11 1.1(8) . . . . ?
C4 C9 C10 C11 -179.0(5) . . . . ?
C12 N1 C11 C10 179.1(5) . . . . ?
C1 C10 C11 N1 -2.5(8) . . . . ?
C9 C10 C11 N1 176.5(5) . . . . ?
C11 N1 C12 C13 121.4(6) . . . . ?
N1 C12 C13 C14 -78.2(7) . . . . ?
C15 N2 C14 C13 -117.2(7) . . . . ?
C12 C13 C14 N2 67.4(7) . . . . ?
C14 N2 C15 C16 171.1(5) . . . . ?
N2 C15 C16 C25 -2.8(8) . . . . ?
N2 C15 C16 C17 -178.4(5) . . . . ?
C25 C16 C17 C18 173.7(5) . . . . ?
C15 C16 C17 C18 -10.8(7) . . . . ?
C25 C16 C17 C22 -5.1(7) . . . . ?
C15 C16 C17 C22 170.5(5) . . . . ?
C22 C17 C18 C19 -0.7(8) . . . . ?
C16 C17 C18 C19 -179.4(5) . . . . ?
C17 C18 C19 C20 -0.7(10) . . . . ?
C18 C19 C20 C21 0.5(10) . . . . ?
C19 C20 C21 C22 1.1(10) . . . . ?
C20 C21 C22 C23 177.6(6) . . . . ?
C20 C21 C22 C17 -2.4(9) . . . . ?
C18 C17 C22 C23 -177.8(5) . . . . ?
C16 C17 C22 C23 1.0(7) . . . . ?
C18 C17 C22 C21 2.1(8) . . . . ?
C16 C17 C22 C21 -179.1(5) . . . . ?
C21 C22 C23 C24 -177.6(6) . . . . ?
C17 C22 C23 C24 2.4(9) . . . . ?
C22 C23 C24 C25 -1.6(10) . . . . ?
Dy2 O2 C25 C16 154.8(5) . . . . ?
Dy2 O2 C25 C24 -26.6(10) . . . . ?
C15 C16 C25 O2 8.9(7) . . . . ?
C17 C16 C25 O2 -175.6(5) . . . . ?
C15 C16 C25 C24 -169.6(5) . . . . ?
C17 C16 C25 C24 5.9(7) . . . . ?
C23 C24 C25 O2 178.8(5) . . . . ?
C23 C24 C25 C16 -2.6(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N1 0.93 1.82 2.624(6) 142.9 .
O2 H2 N2 0.93 1.81 2.617(6) 142.9 .
C13 H13A Cl2 0.97 2.82 3.750(7) 160.3 2_556
C13 H13B Cl2 0.97 2.85 3.645(6) 139.6 6_665
C26 H26A Cl1 0.96 2.63 3.564(11) 163.2 4_455

_refine_diff_density_max         2.998
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.116


# start Validation Reply Form
_vrf_PLAT910_20180625_CZL_YS_BSY_30AAAA 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note 
RESPONSE: Theta min = 3.471 deg. The theta value of the missing reflections 
are less than 3.471 deg. Therefore, the related reflections were excluded.                                           .
;

_vrf_PLAT094_20180625_CZL_YS_BSY_30AAAA 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.30 Report
RESPONSE: It is caused by the residual density peak near the Dy atoms.                                           .
;

_vrf_PLAT971_20180625_CZL_YS_BSY_30AAAA 
;
PROBLEM: PLAT971_ALERT_2_B Check Calcd Resid. Dens.  1.29A   From Dy1             3.05 eA-3
PROBLEM: PLAT971_ALERT_2_B Check Calcd Resid. Dens.  1.39A   From Dy2             2.54 eA-3
RESPONSE: This residual density peak could not be modelled as any chemically 
sensible species. It appeared likely due to the presence of a strong absorber 
in its proximity (Dy).                                           .
;
# end Validation Reply Form
