#------------------------------------------------------------------------------
#$Date: 2022-11-07 07:41:46 +0200 (Mon, 07 Nov 2022) $
#$Revision: 279016 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/18/7061826.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7061826
loop_
_publ_author_name
'Panja, Anangamohan'
'Jagličić, Zvonko'
'Herchel, Radovan'
'Brandão, Paula'
'Jana, Narayan Ch.'
_publ_section_title
;
 Influence of bridging and chelating co-ligands on the distinct
 single-molecule magnetic behaviours in ZnDy complexes
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18751
_journal_page_last               18763
_journal_paper_doi               10.1039/D2NJ03793A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C30 H27 Cl2 Dy N6 O13 Zn'
_chemical_formula_weight         978.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-25 deposited with the CCDC.	2022-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.757(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5542(7)
_cell_length_b                   18.0783(10)
_cell_length_c                   15.5861(9)
_cell_measurement_reflns_used    543
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      2.90
_cell_volume                     3505.0(3)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'photon 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            80102
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.195
_diffrn_reflns_theta_min         2.504
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.026
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016-2
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_description       Block
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.386
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         9476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0192P)²+9.1848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8558
_reflns_number_total             9476
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03793a2.cif
_cod_data_source_block           complex1
_cod_depositor_comments
'Adding full bibliography for 7061826--7061829.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7061826
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.393
_shelx_estimated_absorpt_t_max   0.794
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.45717(2) 0.22723(2) 0.57516(2) 0.01911(4) Uani 1 1 d . . . . .
Zn1 Zn 0.29419(2) 0.38102(2) 0.58613(2) 0.01820(6) Uani 1 1 d . . . . .
O1 O 0.44340(15) 0.34763(10) 0.62327(12) 0.0215(4) Uani 1 1 d . . . . .
O2 O 0.60737(16) 0.28031(10) 0.69405(13) 0.0246(4) Uani 1 1 d . . . . .
O3 O 0.28970(15) 0.27773(10) 0.53959(12) 0.0213(4) Uani 1 1 d . . . . .
O4 O 0.30098(16) 0.13702(10) 0.53002(13) 0.0236(4) Uani 1 1 d . . . . .
O5 O 0.37141(18) 0.21646(11) 0.70860(13) 0.0286(4) Uani 1 1 d . . . . .
O6 O 0.48128(17) 0.12985(11) 0.68559(14) 0.0284(4) Uani 1 1 d . . . . .
O7 O 0.3899(2) 0.12142(12) 0.79508(14) 0.0340(5) Uani 1 1 d . . . . .
O8 O 0.41660(18) 0.21415(11) 0.41581(13) 0.0281(4) Uani 1 1 d . . . . .
O9 O 0.47829(19) 0.32088(12) 0.45900(14) 0.0327(5) Uani 1 1 d . . . . .
O10 O 0.4222(2) 0.30337(14) 0.32225(15) 0.0380(5) Uani 1 1 d . . . . .
O11 O 0.5509(2) 0.11506(13) 0.53088(17) 0.0407(6) Uani 1 1 d . . . . .
O12 O 0.63761(19) 0.21717(14) 0.53281(18) 0.0414(6) Uani 1 1 d . . . . .
O13 O 0.7138(2) 0.11483(18) 0.4998(2) 0.0616(8) Uani 1 1 d . . . . .
N1 N 0.34422(17) 0.48535(12) 0.56655(14) 0.0196(4) Uani 1 1 d . . . . .
N2 N 0.17738(17) 0.41002(12) 0.48651(14) 0.0208(4) Uani 1 1 d . . . . .
N3 N 0.20698(18) 0.38326(12) 0.68760(14) 0.0212(4) Uani 1 1 d . . . . .
N4 N 0.41325(19) 0.15501(13) 0.73204(15) 0.0240(4) Uani 1 1 d . . . . .
N5 N 0.43850(19) 0.28035(13) 0.39693(16) 0.0257(5) Uani 1 1 d . . . . .
N6 N 0.6371(2) 0.14778(16) 0.52075(18) 0.0363(6) Uani 1 1 d . . . . .
C1 C 0.5250(2) 0.39139(14) 0.65171(16) 0.0187(4) Uani 1 1 d . . . . .
C2 C 0.6177(2) 0.35647(14) 0.69388(17) 0.0200(5) Uani 1 1 d . . . . .
C3 C 0.7062(2) 0.39598(15) 0.72996(17) 0.0227(5) Uani 1 1 d . . . . .
H3 H 0.766776 0.371089 0.759912 0.027 Uiso 1 1 calc R U . . .
C4 C 0.7065(2) 0.47346(15) 0.72220(18) 0.0246(5) Uani 1 1 d . . . . .
C5 C 0.6184(2) 0.50815(15) 0.67751(18) 0.0243(5) Uani 1 1 d . . . . .
H5 H 0.620029 0.560314 0.670425 0.029 Uiso 1 1 calc R U . . .
C6 C 0.5258(2) 0.46882(14) 0.64182(17) 0.0200(5) Uani 1 1 d . . . . .
C7 C 0.6996(2) 0.23974(16) 0.7342(2) 0.0310(6) Uani 1 1 d . . . . .
H7A H 0.761886 0.251478 0.704996 0.046 Uiso 1 1 calc R U . . .
H7B H 0.684703 0.186571 0.729468 0.046 Uiso 1 1 calc R U . . .
H7C H 0.714830 0.253559 0.795412 0.046 Uiso 1 1 calc R U . . .
C8 C 0.8028(2) 0.51749(17) 0.7629(2) 0.0342(7) Uani 1 1 d . . . . .
H8A H 0.816809 0.557932 0.724063 0.051 Uiso 1 1 calc R U . . .
H8B H 0.865841 0.485079 0.772645 0.051 Uiso 1 1 calc R U . . .
H8C H 0.788112 0.537977 0.818320 0.051 Uiso 1 1 calc R U . . .
C9 C 0.4388(2) 0.51116(14) 0.59438(17) 0.0214(5) Uani 1 1 d . . . . .
H9 H 0.452254 0.561659 0.582869 0.026 Uiso 1 1 calc R U . . .
C10 C 0.2617(2) 0.52810(14) 0.51817(17) 0.0209(5) Uani 1 1 d . . . . .
C11 C 0.2629(2) 0.60498(15) 0.51263(19) 0.0260(5) Uani 1 1 d . . . . .
H11 H 0.322410 0.632058 0.540820 0.031 Uiso 1 1 calc R U . . .
C12 C 0.1773(2) 0.64197(16) 0.4660(2) 0.0303(6) Uani 1 1 d . . . . .
H12 H 0.178368 0.694409 0.462212 0.036 Uiso 1 1 calc R U . . .
C13 C 0.0897(2) 0.60275(17) 0.4247(2) 0.0306(6) Uani 1 1 d . . . . .
H13 H 0.031348 0.628531 0.392838 0.037 Uiso 1 1 calc R U . . .
C14 C 0.0872(2) 0.52646(16) 0.42978(19) 0.0265(5) Uani 1 1 d . . . . .
H14 H 0.027071 0.500102 0.401400 0.032 Uiso 1 1 calc R U . . .
C15 C 0.1727(2) 0.48780(15) 0.47645(17) 0.0210(5) Uani 1 1 d . . . . .
C16 C 0.1075(2) 0.36446(15) 0.44743(17) 0.0235(5) Uani 1 1 d . . . . .
H16 H 0.047719 0.384915 0.411351 0.028 Uiso 1 1 calc R U . . .
C17 C 0.1136(2) 0.28440(15) 0.45457(17) 0.0224(5) Uani 1 1 d . . . . .
C18 C 0.2041(2) 0.24568(15) 0.49602(16) 0.0208(5) Uani 1 1 d . . . . .
C19 C 0.2060(2) 0.16809(15) 0.48951(16) 0.0221(5) Uani 1 1 d . . . . .
C20 C 0.1206(2) 0.12928(16) 0.44627(18) 0.0266(5) Uani 1 1 d . . . . .
H20 H 0.123900 0.076888 0.442709 0.032 Uiso 1 1 calc R U . . .
C21 C 0.0285(2) 0.16703(17) 0.40741(19) 0.0289(6) Uani 1 1 d . . . . .
C22 C 0.0264(2) 0.24264(17) 0.41185(19) 0.0282(6) Uani 1 1 d . . . . .
H22 H -0.035635 0.268101 0.385346 0.034 Uiso 1 1 calc R U . . .
C23 C 0.3115(3) 0.05828(16) 0.5211(2) 0.0326(6) Uani 1 1 d . . . . .
H23A H 0.256471 0.033273 0.549518 0.049 Uiso 1 1 calc R U . . .
H23B H 0.382999 0.042724 0.548275 0.049 Uiso 1 1 calc R U . . .
H23C H 0.302332 0.045171 0.459570 0.049 Uiso 1 1 calc R U . . .
C24 C -0.0660(3) 0.12405(19) 0.3620(2) 0.0374(7) Uani 1 1 d . . . . .
H24A H -0.112666 0.108711 0.404357 0.056 Uiso 1 1 calc R U . . .
H24B H -0.039776 0.080188 0.334411 0.056 Uiso 1 1 calc R U . . .
H24C H -0.106671 0.155381 0.317892 0.056 Uiso 1 1 calc R U . . .
C25 C 0.1753(3) 0.32064(16) 0.7224(2) 0.0315(6) Uani 1 1 d . . . . .
H25 H 0.200702 0.274679 0.703648 0.038 Uiso 1 1 calc R U . . .
C26 C 0.1072(3) 0.32081(18) 0.7844(2) 0.0411(8) Uani 1 1 d . . . . .
H26 H 0.086220 0.275548 0.808209 0.049 Uiso 1 1 calc R U . . .
C27 C 0.0693(3) 0.38741(19) 0.8119(2) 0.0349(7) Uani 1 1 d . . . . .
H27 H 0.021438 0.388621 0.854221 0.042 Uiso 1 1 calc R U . . .
C28 C 0.1024(3) 0.45192(17) 0.77665(19) 0.0305(6) Uani 1 1 d . . . . .
H28 H 0.078148 0.498529 0.794429 0.037 Uiso 1 1 calc R U . . .
C29 C 0.1715(2) 0.44773(15) 0.71509(18) 0.0264(5) Uani 1 1 d . . . . .
H29 H 0.194722 0.492331 0.691269 0.032 Uiso 1 1 calc R U . . .
Cl1 Cl 1.13318(11) 0.10919(11) 0.71124(11) 0.0885(5) Uani 1 1 d . . . . .
Cl2 Cl 0.9375(3) 0.0788(3) 0.6046(2) 0.185(3) Uani 0.671(4) 1 d . . P A 1
Cl2A Cl 0.9631(3) 0.1896(3) 0.6163(2) 0.0708(14) Uani 0.329(4) 1 d . . P A 2
C54 C 1.0140(6) 0.1355(7) 0.6519(4) 0.130(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Dy1 O1 66.27(6) . . ?
O3 Dy1 O12 144.70(8) . . ?
O1 Dy1 O12 105.61(7) . . ?
O3 Dy1 O6 118.58(7) . . ?
O1 Dy1 O6 117.06(7) . . ?
O12 Dy1 O6 96.01(8) . . ?
O3 Dy1 O5 75.26(7) . . ?
O1 Dy1 O5 75.04(7) . . ?
O12 Dy1 O5 138.01(8) . . ?
O6 Dy1 O5 51.70(7) . . ?
O3 Dy1 O8 74.79(7) . . ?
O1 Dy1 O8 113.57(7) . . ?
O12 Dy1 O8 78.19(8) . . ?
O6 Dy1 O8 128.62(7) . . ?
O5 Dy1 O8 141.32(7) . . ?
O3 Dy1 O11 135.28(8) . . ?
O1 Dy1 O11 156.12(8) . . ?
O12 Dy1 O11 51.38(8) . . ?
O6 Dy1 O11 65.89(8) . . ?
O5 Dy1 O11 116.40(7) . . ?
O8 Dy1 O11 71.65(8) . . ?
O3 Dy1 O9 74.95(7) . . ?
O1 Dy1 O9 67.71(7) . . ?
O12 Dy1 O9 70.45(9) . . ?
O6 Dy1 O9 166.44(7) . . ?
O5 Dy1 O9 139.17(7) . . ?
O8 Dy1 O9 51.03(7) . . ?
O11 Dy1 O9 104.41(8) . . ?
O3 Dy1 O4 62.99(6) . . ?
O1 Dy1 O4 126.61(6) . . ?
O12 Dy1 O4 125.25(7) . . ?
O6 Dy1 O4 75.78(7) . . ?
O5 Dy1 O4 77.18(7) . . ?
O8 Dy1 O4 67.65(6) . . ?
O11 Dy1 O4 77.24(8) . . ?
O9 Dy1 O4 112.31(7) . . ?
O3 Dy1 O2 124.78(6) . . ?
O1 Dy1 O2 60.56(6) . . ?
O12 Dy1 O2 67.50(8) . . ?
O6 Dy1 O2 76.08(7) . . ?
O5 Dy1 O2 77.83(7) . . ?
O8 Dy1 O2 140.26(7) . . ?
O11 Dy1 O2 99.86(8) . . ?
O9 Dy1 O2 97.22(7) . . ?
O4 Dy1 O2 150.21(6) . . ?
O3 Dy1 N4 96.38(7) . . ?
O1 Dy1 N4 96.86(7) . . ?
O12 Dy1 N4 118.90(8) . . ?
O6 Dy1 N4 26.01(7) . . ?
O5 Dy1 N4 25.75(6) . . ?
O8 Dy1 N4 140.17(6) . . ?
O11 Dy1 N4 91.02(7) . . ?
O9 Dy1 N4 164.26(7) . . ?
O4 Dy1 N4 73.73(6) . . ?
O2 Dy1 N4 76.71(6) . . ?
O3 Dy1 N6 148.52(7) . . ?
O1 Dy1 N6 130.96(8) . . ?
O12 Dy1 N6 25.72(8) . . ?
O6 Dy1 N6 79.77(8) . . ?
O5 Dy1 N6 130.65(7) . . ?
O8 Dy1 N6 73.88(8) . . ?
O11 Dy1 N6 25.68(8) . . ?
O9 Dy1 N6 87.76(8) . . ?
O4 Dy1 N6 101.60(8) . . ?
O2 Dy1 N6 82.78(7) . . ?
N4 Dy1 N6 105.60(8) . . ?
O1 Zn1 O3 78.50(7) . . ?
O1 Zn1 N1 91.58(8) . . ?
O3 Zn1 N1 144.00(8) . . ?
O1 Zn1 N3 111.40(8) . . ?
O3 Zn1 N3 107.91(9) . . ?
N1 Zn1 N3 107.93(9) . . ?
O1 Zn1 N2 148.20(9) . . ?
O3 Zn1 N2 88.96(8) . . ?
N1 Zn1 N2 81.52(9) . . ?
N3 Zn1 N2 100.23(9) . . ?
O1 Zn1 Dy1 39.54(5) . . ?
O3 Zn1 Dy1 38.97(5) . . ?
N1 Zn1 Dy1 122.83(6) . . ?
N3 Zn1 Dy1 115.82(6) . . ?
N2 Zn1 Dy1 122.19(6) . . ?
C1 O1 Zn1 125.14(16) . . ?
C1 O1 Dy1 125.61(15) . . ?
Zn1 O1 Dy1 107.52(8) . . ?
C2 O2 C7 116.0(2) . . ?
C2 O2 Dy1 114.78(15) . . ?
C7 O2 Dy1 125.17(16) . . ?
C18 O3 Zn1 125.11(17) . . ?
C18 O3 Dy1 127.18(16) . . ?
Zn1 O3 Dy1 107.70(8) . . ?
C19 O4 C23 116.2(2) . . ?
C19 O4 Dy1 116.30(15) . . ?
C23 O4 Dy1 125.22(17) . . ?
N4 O5 Dy1 95.81(16) . . ?
N4 O6 Dy1 96.53(15) . . ?
N5 O8 Dy1 96.92(16) . . ?
N5 O9 Dy1 95.26(15) . . ?
N6 O11 Dy1 95.64(17) . . ?
N6 O12 Dy1 97.30(19) . . ?
C9 N1 C10 123.4(2) . . ?
C9 N1 Zn1 125.07(18) . . ?
C10 N1 Zn1 111.53(16) . . ?
C16 N2 C15 124.4(2) . . ?
C16 N2 Zn1 124.23(19) . . ?
C15 N2 Zn1 110.63(17) . . ?
C25 N3 C29 118.5(2) . . ?
C25 N3 Zn1 121.10(19) . . ?
C29 N3 Zn1 120.12(19) . . ?
O7 N4 O5 122.3(3) . . ?
O7 N4 O6 122.0(2) . . ?
O5 N4 O6 115.7(2) . . ?
O7 N4 Dy1 175.71(19) . . ?
O5 N4 Dy1 58.45(13) . . ?
O6 N4 Dy1 57.46(13) . . ?
O10 N5 O9 121.9(3) . . ?
O10 N5 O8 121.7(3) . . ?
O9 N5 O8 116.4(2) . . ?
O10 N5 Dy1 175.01(19) . . ?
O9 N5 Dy1 59.24(13) . . ?
O8 N5 Dy1 57.45(13) . . ?
O13 N6 O11 121.9(3) . . ?
O13 N6 O12 122.5(3) . . ?
O11 N6 O12 115.6(3) . . ?
O13 N6 Dy1 178.5(3) . . ?
O11 N6 Dy1 58.68(15) . . ?
O12 N6 Dy1 56.98(15) . . ?
O1 C1 C2 116.3(2) . . ?
O1 C1 C6 125.0(2) . . ?
C2 C1 C6 118.7(2) . . ?
C3 C2 O2 126.0(2) . . ?
C3 C2 C1 122.0(2) . . ?
O2 C2 C1 112.1(2) . . ?
C2 C3 C4 119.6(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 C8 121.0(3) . . ?
C3 C4 C8 119.9(3) . . ?
C4 C5 C6 122.2(2) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C5 118.3(2) . . ?
C1 C6 C9 124.3(2) . . ?
C5 C6 C9 117.3(2) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C6 125.0(2) . . ?
N1 C9 H9 117.5 . . ?
C6 C9 H9 117.5 . . ?
C11 C10 C15 120.0(2) . . ?
C11 C10 N1 124.1(2) . . ?
C15 C10 N1 115.9(2) . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 N2 124.9(2) . . ?
C14 C15 C10 118.9(2) . . ?
N2 C15 C10 116.2(2) . . ?
N2 C16 C17 124.9(2) . . ?
N2 C16 H16 117.5 . . ?
C17 C16 H16 117.5 . . ?
C18 C17 C22 118.2(3) . . ?
C18 C17 C16 124.0(2) . . ?
C22 C17 C16 117.7(2) . . ?
O3 C18 C19 116.9(2) . . ?
O3 C18 C17 124.3(2) . . ?
C19 C18 C17 118.8(2) . . ?
C20 C19 O4 125.4(2) . . ?
C20 C19 C18 121.5(3) . . ?
O4 C19 C18 113.1(2) . . ?
C19 C20 C21 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 118.8(3) . . ?
C22 C21 C24 121.2(3) . . ?
C20 C21 C24 119.9(3) . . ?
C21 C22 C17 122.4(3) . . ?
C21 C22 H22 118.8 . . ?
C17 C22 H22 118.8 . . ?
O4 C23 H23A 109.5 . . ?
O4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C26 122.0(3) . . ?
N3 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C25 C26 C27 119.5(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 118.6(3) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C27 C28 C29 118.9(3) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
N3 C29 C28 122.6(3) . . ?
N3 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
Cl2A C54 Cl1 143.9(9) . . ?
Cl2 C54 Cl1 121.4(7) . . ?
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 O3 2.2906(18) . ?
Dy1 O1 2.3163(18) . ?
Dy1 O12 2.450(2) . ?
Dy1 O6 2.452(2) . ?
Dy1 O5 2.475(2) . ?
Dy1 O8 2.478(2) . ?
Dy1 O11 2.488(2) . ?
Dy1 O9 2.519(2) . ?
Dy1 O4 2.5743(19) . ?
Dy1 O2 2.6395(19) . ?
Dy1 N4 2.890(2) . ?
Dy1 N6 2.899(3) . ?
Zn1 O1 1.9788(18) . ?
Zn1 O3 2.0013(18) . ?
Zn1 N1 2.024(2) . ?
Zn1 N3 2.042(2) . ?
Zn1 N2 2.055(2) . ?
O1 C1 1.323(3) . ?
O2 C2 1.383(3) . ?
O2 C7 1.440(3) . ?
O3 C18 1.325(3) . ?
O4 C19 1.390(3) . ?
O4 C23 1.438(3) . ?
O5 N4 1.262(3) . ?
O6 N4 1.276(3) . ?
O7 N4 1.224(3) . ?
O8 N5 1.271(3) . ?
O9 N5 1.262(3) . ?
O10 N5 1.227(3) . ?
O11 N6 1.262(4) . ?
O12 N6 1.268(4) . ?
O13 N6 1.214(4) . ?
N1 C9 1.295(3) . ?
N1 C10 1.425(3) . ?
N2 C16 1.294(3) . ?
N2 C15 1.415(3) . ?
N3 C25 1.339(4) . ?
N3 C29 1.339(4) . ?
C1 C2 1.407(3) . ?
C1 C6 1.408(3) . ?
C2 C3 1.376(4) . ?
C3 C4 1.406(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(4) . ?
C4 C8 1.514(4) . ?
C5 C6 1.412(4) . ?
C5 H5 0.9500 . ?
C6 C9 1.452(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C10 C11 1.393(4) . ?
C10 C15 1.416(4) . ?
C11 C12 1.386(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(4) . ?
C14 H14 0.9500 . ?
C16 C17 1.453(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.414(4) . ?
C17 C22 1.419(4) . ?
C18 C19 1.407(4) . ?
C19 C20 1.379(4) . ?
C20 C21 1.407(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.369(4) . ?
C21 C24 1.511(4) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.375(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
Cl1 C54 1.717(8) . ?
Cl2 C54 1.525(10) . ?
Cl2A C54 1.256(10) . ?
