#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:21:50 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262701 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/01/7060170.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_7060170
loop_
_publ_author_name
'Zhang, Xiao-Nuan'
'Hu, Jun-Jie'
'Zhang, Jia-Li'
'Liu, Sui-Jun'
'Liao, Jin-Sheng'
'Wen, He-Rui'
_publ_section_title
;
 Multifunctional ZnII--LnIII (Ln = Tb, Dy) complexes based on the
 amine-phenol ligand with field-induced slow magnetic relaxation,
 luminescence, and proton conduction
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3392
_journal_page_last               3399
_journal_paper_doi               10.1039/D0NJ04926C
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C88 H126 Cl6 Dy2 N8 O59 Zn4'
_chemical_formula_weight         3039.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-10-08 deposited with the CCDC.	2020-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                97.773(5)
_cell_angle_beta                 98.170(4)
_cell_angle_gamma                111.683(4)
_cell_formula_units_Z            1
_cell_length_a                   13.136(3)
_cell_length_b                   14.342(3)
_cell_length_c                   17.946(4)
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.91
_cell_volume                     3044.4(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43662
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.905
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.216
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_refine_diff_density_max         1.959
_refine_diff_density_min         -1.930
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         10707
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0489
_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)+(0.0595P)²+18.7350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1369
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9323
_reflns_number_total             10707
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04926c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7060170--7060171.cif.'
_cod_original_cell_volume        3044.4(11)
_cod_database_code               7060170
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.26649(2) 0.74601(2) 0.24852(2) 0.02560(10) Uani 1 1 d . . . . .
Zn1 Zn 0.54984(6) 0.92051(5) 0.31358(4) 0.03421(17) Uani 1 1 d . . . . .
O3 O 0.1683(4) 0.8153(3) 0.1517(2) 0.0341(9) Uani 1 1 d . . . . .
C3 C 0.2641(5) 0.5109(4) 0.2559(3) 0.0315(13) Uani 1 1 d . . . . .
O10 O 0.3992(3) 0.9102(3) 0.2534(2) 0.0289(8) Uani 1 1 d . . . . .
O9 O 0.4374(3) 0.7780(3) 0.3217(2) 0.0328(9) Uani 1 1 d . . . . .
O4 O 0.2813(3) 0.7035(3) 0.1237(2) 0.0304(9) Uani 1 1 d . . . . .
O5 O 0.2457(3) 0.5763(3) 0.2128(2) 0.0281(8) Uani 1 1 d . . . . .
O7 O 0.2612(3) 0.6853(3) 0.3750(2) 0.0351(9) Uani 1 1 d . . . . .
O8 O 0.2162(4) 0.8617(3) 0.3268(2) 0.0418(10) Uani 1 1 d . . . . .
H8A H 0.139466 0.837552 0.325262 0.063 Uiso 1 1 d R U . . .
H8B H 0.227809 0.923069 0.309875 0.063 Uiso 1 1 d R U . . .
O1 O 0.2359(4) 0.3870(3) 0.0937(3) 0.0477(12) Uani 1 1 d . . . . .
O2 O 0.0907(4) 0.4546(3) 0.0448(3) 0.0403(10) Uani 1 1 d . . . . .
Zn2 Zn 0.27457(6) 0.55398(5) 0.10456(4) 0.02996(16) Uani 1 1 d . . . . .
O6 O 0.0751(4) 0.6421(4) 0.2338(3) 0.0433(12) Uani 1 1 d . . . . .
H6 H 0.054(5) 0.577(5) 0.241(4) 0.028(16) Uiso 1 1 d . . . . .
H5 H 0.032(6) 0.649(6) 0.240(4) 0.03(2) Uiso 1 1 d . . . . .
C1 C 0.1983(5) 0.8122(4) 0.0808(3) 0.0310(13) Uani 1 1 d . . . . .
N3 N 0.2750(5) 0.5586(4) -0.0115(3) 0.0399(12) Uani 1 1 d . . . . .
H3 H 0.312423 0.514836 -0.029681 0.048 Uiso 1 1 calc R U . . .
N2 N 0.6132(5) 0.9203(4) 0.2107(3) 0.0415(13) Uani 1 1 d . . . . .
H2 H 0.633946 0.861237 0.203468 0.050 Uiso 1 1 calc R U . . .
O12 O 0.6442(5) 1.0833(4) 0.3136(3) 0.0598(14) Uani 1 1 d . . . . .
C2 C 0.2571(5) 0.7496(4) 0.0672(3) 0.0297(12) Uani 1 1 d . . . . .
C9 C 0.3593(5) 0.6799(4) 0.4102(3) 0.0321(13) Uani 1 1 d . . . . .
O17 O 0.3029(5) 1.0440(4) 0.2742(3) 0.0565(14) Uani 1 1 d . . . . .
C10 C 0.3672(6) 0.6271(5) 0.4683(4) 0.0418(15) Uani 1 1 d . . . . .
H10 H 0.304368 0.592208 0.487029 0.050 Uiso 1 1 calc R U . . .
C7 C 0.1761(6) 0.8659(5) 0.0273(4) 0.0424(16) Uani 1 1 d . . . . .
H7 H 0.139996 0.909614 0.037791 0.051 Uiso 1 1 calc R U . . .
C4 C 0.3591(6) 1.0476(5) 0.2142(4) 0.0423(15) Uani 1 1 d . . . . .
C11 C 0.4530(5) 0.7327(4) 0.3809(3) 0.0320(13) Uani 1 1 d . . . . .
O11 O 1.1018(11) 0.132(2) 0.4333(13) 0.351(16) Uani 1 1 d . . . . .
C5 C 0.4085(5) 0.9768(4) 0.2058(3) 0.0311(12) Uani 1 1 d . . . . .
C6 C 0.4708(5) 0.9792(5) 0.1490(3) 0.0372(14) Uani 1 1 d . . . . .
C8 C 0.2869(5) 0.7367(5) -0.0040(4) 0.0369(14) Uani 1 1 d . . . . .
O18 O 0.0770(4) 0.4574(4) 0.2689(3) 0.0470(11) Uani 1 1 d . . . . .
C14 C 0.3684(6) 0.5046(5) 0.2690(4) 0.0400(15) Uani 1 1 d . . . . .
O14 O 0.0745(13) 0.4531(14) 0.5212(9) 0.215(7) Uani 1 1 d . . . . .
C13 C 0.1786(5) 0.4488(4) 0.2869(4) 0.0363(14) Uani 1 1 d . . . . .
C18 C 0.5570(6) 0.7337(5) 0.4126(4) 0.0429(15) Uani 1 1 d . . . . .
C15 C 0.4595(5) 0.5685(6) 0.2329(4) 0.0438(16) Uani 1 1 d . . . . .
H15A H 0.475762 0.640358 0.251202 0.053 Uiso 1 1 calc R U . . .
H15B H 0.526931 0.557402 0.249408 0.053 Uiso 1 1 calc R U . . .
O15 O 1.0014(9) 0.0839(13) 0.3401(9) 0.184(5) Uani 1 1 d . U . . .
C16 C 0.0862(6) 0.4244(5) -0.0356(4) 0.0432(15) Uani 1 1 d . . . . .
H16A H 0.009862 0.399895 -0.064487 0.052 Uiso 1 1 calc R U . . .
H16B H 0.112734 0.369838 -0.043920 0.052 Uiso 1 1 calc R U . . .
O16 O 0.9220(18) 0.0027(17) 0.3833(13) 0.262(9) Uani 1 1 d . U . . .
C17 C 0.2605(6) 0.7891(6) -0.0578(4) 0.0499(18) Uani 1 1 d . . . . .
H17 H 0.278845 0.779843 -0.105622 0.060 Uiso 1 1 calc R U . . .
C19 C 0.1697(6) 0.6558(6) 0.4142(4) 0.0482(17) Uani 1 1 d . . . . .
H19A H 0.111212 0.673612 0.390264 0.072 Uiso 1 1 calc R U . . .
H19B H 0.195402 0.690796 0.467079 0.072 Uiso 1 1 calc R U . . .
H19C H 0.141316 0.583077 0.411477 0.072 Uiso 1 1 calc R U . . .
O13 O 0.5569(5) 1.0267(5) 0.4245(3) 0.0668(16) Uani 1 1 d . . . . .
N4 N 0.4296(4) 0.5447(5) 0.1468(3) 0.0419(13) Uani 1 1 d . . . . .
H4 H 0.487607 0.597870 0.129418 0.050 Uiso 1 1 calc R U . . .
N1 N 0.6745(5) 0.9065(5) 0.3930(4) 0.0558(17) Uani 1 1 d . . . . .
H1 H 0.747271 0.944859 0.381287 0.067 Uiso 1 1 calc R U . . .
C23 C 0.5284(6) 0.9063(5) 0.1415(4) 0.0411(15) Uani 1 1 d . . . . .
H23A H 0.472303 0.836708 0.130713 0.049 Uiso 1 1 calc R U . . .
H23B H 0.564566 0.915041 0.097936 0.049 Uiso 1 1 calc R U . . .
O23 O 0.945(3) 0.185(2) 0.398(2) 0.47(2) Uani 1 1 d D U . . .
C28 C 0.1589(6) 0.5159(6) -0.0608(4) 0.0478(17) Uani 1 1 d . . . . .
H28A H 0.127784 0.567643 -0.056753 0.057 Uiso 1 1 calc R U . . .
H28B H 0.162173 0.497345 -0.114115 0.057 Uiso 1 1 calc R U . . .
C60 C 0.0828(7) 0.8528(6) 0.1599(5) 0.0512(18) Uani 1 1 d . . . . .
H60A H 0.057081 0.838538 0.206179 0.077 Uiso 1 1 calc R U . . .
H60B H 0.021357 0.819623 0.116492 0.077 Uiso 1 1 calc R U . . .
H60C H 0.112613 0.925475 0.162458 0.077 Uiso 1 1 calc R U . . .
C40 C 0.2081(7) 0.8542(6) -0.0427(4) 0.055(2) Uani 1 1 d . . . . .
H40 H 0.193997 0.890487 -0.079302 0.066 Uiso 1 1 calc R U . . .
C31 C 0.3416(6) 0.6641(6) -0.0216(4) 0.0460(16) Uani 1 1 d . . . . .
H31A H 0.351921 0.660955 -0.074204 0.055 Uiso 1 1 calc R U . . .
H31B H 0.415086 0.689889 0.011936 0.055 Uiso 1 1 calc R U . . .
C35 C 0.1970(8) 0.3837(5) 0.3324(4) 0.055(2) Uani 1 1 d . . . . .
H35 H 0.139785 0.342647 0.353268 0.065 Uiso 1 1 calc R U . . .
C34 C 0.3025(8) 0.3808(6) 0.3465(5) 0.060(2) Uani 1 1 d . . . . .
H34 H 0.316161 0.338075 0.377613 0.072 Uiso 1 1 calc R U . . .
C38 C 0.3662(8) 1.1145(6) 0.1648(5) 0.065(2) Uani 1 1 d . . . . .
H38 H 0.331182 1.160075 0.170286 0.078 Uiso 1 1 calc R U . . .
C20 C 0.6598(6) 0.7965(6) 0.3861(5) 0.056(2) Uani 1 1 d . . . . .
H20A H 0.725187 0.793448 0.416563 0.067 Uiso 1 1 calc R U . . .
H20B H 0.654105 0.767503 0.332861 0.067 Uiso 1 1 calc R U . . .
C33 C 0.5634(7) 0.6806(6) 0.4707(4) 0.056(2) Uani 1 1 d . . . . .
H33 H 0.632449 0.680912 0.491845 0.067 Uiso 1 1 calc R U . . .
C36 C 0.4774(7) 1.0480(6) 0.1001(4) 0.056(2) Uani 1 1 d . . . . .
H36 H 0.518394 1.048828 0.061744 0.067 Uiso 1 1 calc R U . . .
C39 C 0.3855(7) 0.4396(6) 0.3154(4) 0.055(2) Uani 1 1 d . . . . .
H39 H 0.455442 0.436294 0.325355 0.065 Uiso 1 1 calc R U . . .
C32 C 0.4706(7) 0.6272(6) 0.4980(4) 0.057(2) Uani 1 1 d . . . . .
H32 H 0.477292 0.591193 0.536531 0.068 Uiso 1 1 calc R U . . .
C22 C 0.6598(8) 1.0518(7) 0.4766(5) 0.072(3) Uani 1 1 d . . . . .
H22A H 0.656544 1.079858 0.528056 0.087 Uiso 1 1 calc R U . . .
H22B H 0.721242 1.101606 0.460504 0.087 Uiso 1 1 calc R U . . .
C24 C 0.7170(6) 1.0126(8) 0.2213(5) 0.068(3) Uani 1 1 d . . . . .
H24A H 0.737851 1.019104 0.171940 0.081 Uiso 1 1 calc R U . . .
H24B H 0.776881 1.004619 0.254708 0.081 Uiso 1 1 calc R U . . .
C27 C 0.3261(8) 0.3567(6) 0.1143(5) 0.062(2) Uani 1 1 d . . . . .
H27A H 0.317489 0.296301 0.078002 0.075 Uiso 1 1 calc R U . . .
H27B H 0.328521 0.341198 0.165312 0.075 Uiso 1 1 calc R U . . .
C29 C 0.1252(7) 0.3123(6) 0.0855(5) 0.060(2) Uani 1 1 d . . . . .
H29 H 0.103670 0.242190 0.082650 0.072 Uiso 1 1 calc R U . . .
C30 C 0.0507(6) 0.3704(6) 0.0822(5) 0.0517(18) Uani 1 1 d . . . . .
H30A H -0.024210 0.324274 0.054925 0.062 Uiso 1 1 calc R U . . .
H30B H 0.046467 0.395665 0.134146 0.062 Uiso 1 1 calc R U . . .
C21 C 0.6740(9) 0.9549(7) 0.4743(5) 0.078(3) Uani 1 1 d . . . . .
H21A H 0.613644 0.907516 0.492919 0.094 Uiso 1 1 calc R U . . .
H21B H 0.744034 0.967184 0.508347 0.094 Uiso 1 1 calc R U . . .
C25 C 0.7053(7) 1.1074(7) 0.2550(5) 0.073(3) Uani 1 1 d . . . . .
H25A H 0.778490 1.161947 0.276320 0.088 Uiso 1 1 calc R U . . .
H25B H 0.665663 1.129524 0.216031 0.088 Uiso 1 1 calc R U . . .
C37 C 0.4253(8) 1.1137(7) 0.1072(5) 0.068(2) Uani 1 1 d . . . . .
H37 H 0.429371 1.158082 0.073316 0.082 Uiso 1 1 calc R U . . .
C26 C 0.4304(7) 0.4452(7) 0.1125(5) 0.064(2) Uani 1 1 d . . . . .
H26A H 0.494515 0.437086 0.140324 0.077 Uiso 1 1 calc R U . . .
H26B H 0.438519 0.445089 0.059570 0.077 Uiso 1 1 calc R U . . .
C42 C -0.0179(8) 0.3828(9) 0.2867(8) 0.093(4) Uani 1 1 d . . . . .
H42A H -0.083332 0.395463 0.269453 0.140 Uiso 1 1 calc R U . . .
H42B H -0.006539 0.386972 0.341278 0.140 Uiso 1 1 calc R U . . .
H42C H -0.027986 0.315710 0.261342 0.140 Uiso 1 1 calc R U . . .
C43 C 0.5451(10) 1.1174(8) 0.4035(6) 0.083(3) Uani 1 1 d . . . . .
H43A H 0.555326 1.166491 0.449718 0.100 Uiso 1 1 calc R U . . .
H43B H 0.470265 1.098421 0.373596 0.100 Uiso 1 1 calc R U . . .
C44 C 0.6300(10) 1.1655(7) 0.3575(6) 0.088(3) Uani 1 1 d . . . . .
H44A H 0.603352 1.203158 0.324152 0.106 Uiso 1 1 calc R U . . .
H44B H 0.700300 1.212128 0.391156 0.106 Uiso 1 1 calc R U . . .
C41 C 0.2761(13) 1.1296(8) 0.2978(8) 0.111(5) Uani 1 1 d . . . . .
H41A H 0.214550 1.127465 0.260624 0.166 Uiso 1 1 calc R U . . .
H41B H 0.340014 1.191934 0.301604 0.166 Uiso 1 1 calc R U . . .
H41C H 0.255551 1.127039 0.346941 0.166 Uiso 1 1 calc R U . . .
Cl2 Cl 0.70422(18) 0.72450(18) 0.11188(13) 0.0646(5) Uani 1 1 d . . . . .
Cl1 Cl 0.6927(3) 0.4235(3) 0.2823(3) 0.1230(14) Uani 1 1 d . . . . .
O19 O 0.6977(10) 0.7500(8) 0.1873(6) 0.133(3) Uani 1 1 d . U . . .
O20 O 0.6146(10) 0.7319(10) 0.0734(8) 0.159(4) Uani 1 1 d . U . . .
O21 O 0.7986(12) 0.7685(12) 0.0913(9) 0.187(5) Uani 1 1 d . U . . .
O22 O 0.7505(17) 0.4118(15) 0.3477(9) 0.244(9) Uani 1 1 d . . . . .
O50 O 0.6826(11) 0.6201(10) 0.0945(7) 0.162(4) Uani 1 1 d . U . . .
O52 O 0.5761(15) 0.3569(14) 0.2734(10) 0.216(7) Uani 1 1 d . U . . .
O59 O 0.700(2) 0.519(2) 0.2975(14) 0.303(10) Uani 1 1 d . U . . .
O1W O 0.9005(7) 0.6796(8) 0.2681(7) 0.130(3) Uani 1 1 d . . . . .
O2W O 0.0464(10) 0.8539(10) 0.3939(8) 0.173(5) Uani 1 1 d . . . . .
O40 O 0.743(3) 0.411(2) 0.2291(18) 0.347(14) Uani 1 1 d . U . . .
Cl3 Cl 0.9943(6) 0.1190(6) 0.4036(4) 0.191(2) Uani 1 1 d D U . . .
O3W O -0.033(4) 1.037(3) 0.137(3) 0.274(18) Uani 0.5 1 d . U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O9 Dy1 O4 105.33(15) . . ?
O9 Dy1 O5 87.60(14) . . ?
O4 Dy1 O5 66.69(13) . . ?
O9 Dy1 O10 67.02(14) . . ?
O4 Dy1 O10 87.80(14) . . ?
O5 Dy1 O10 138.16(14) . . ?
O9 Dy1 O6 140.99(16) . . ?
O4 Dy1 O6 97.59(18) . . ?
O5 Dy1 O6 72.91(18) . . ?
O10 Dy1 O6 146.13(17) . . ?
O9 Dy1 O8 99.04(16) . . ?
O4 Dy1 O8 140.35(14) . . ?
O5 Dy1 O8 146.07(15) . . ?
O10 Dy1 O8 73.44(15) . . ?
O6 Dy1 O8 81.61(19) . . ?
O9 Dy1 O7 64.89(14) . . ?
O4 Dy1 O7 143.44(14) . . ?
O5 Dy1 O7 77.47(13) . . ?
O10 Dy1 O7 116.27(13) . . ?
O6 Dy1 O7 77.84(16) . . ?
O8 Dy1 O7 75.52(15) . . ?
O9 Dy1 O3 142.51(14) . . ?
O4 Dy1 O3 64.92(13) . . ?
O5 Dy1 O3 116.92(13) . . ?
O10 Dy1 O3 76.25(14) . . ?
O6 Dy1 O3 75.97(17) . . ?
O8 Dy1 O3 76.65(14) . . ?
O7 Dy1 O3 144.04(14) . . ?
O9 Dy1 Zn1 33.55(10) . . ?
O4 Dy1 Zn1 95.29(10) . . ?
O5 Dy1 Zn1 113.27(10) . . ?
O10 Dy1 Zn1 33.65(10) . . ?
O6 Dy1 Zn1 167.10(14) . . ?
O8 Dy1 Zn1 88.01(12) . . ?
O7 Dy1 Zn1 92.20(10) . . ?
O3 Dy1 Zn1 109.14(10) . . ?
O10 Zn1 O9 76.27(15) . . ?
O10 Zn1 N1 164.0(2) . . ?
O9 Zn1 N1 90.2(2) . . ?
O10 Zn1 N2 90.48(19) . . ?
O9 Zn1 N2 113.8(2) . . ?
N1 Zn1 N2 102.8(2) . . ?
O10 Zn1 O12 96.23(19) . . ?
O9 Zn1 O12 168.1(2) . . ?
N1 Zn1 O12 95.7(2) . . ?
N2 Zn1 O12 75.0(2) . . ?
O10 Zn1 O13 97.32(19) . . ?
O9 Zn1 O13 103.59(19) . . ?
N1 Zn1 O13 77.5(3) . . ?
N2 Zn1 O13 142.6(2) . . ?
O12 Zn1 O13 67.9(2) . . ?
O10 Zn1 Dy1 38.97(10) . . ?
O9 Zn1 Dy1 37.51(11) . . ?
N1 Zn1 Dy1 127.59(17) . . ?
N2 Zn1 Dy1 102.49(15) . . ?
O12 Zn1 Dy1 135.05(17) . . ?
O13 Zn1 Dy1 106.47(14) . . ?
C1 O3 C60 116.0(5) . . ?
C1 O3 Dy1 115.6(3) . . ?
C60 O3 Dy1 128.3(4) . . ?
O5 C3 C13 120.3(5) . . ?
O5 C3 C14 120.5(6) . . ?
C13 C3 C14 119.2(6) . . ?
C5 O10 Zn1 114.4(3) . . ?
C5 O10 Dy1 132.7(3) . . ?
Zn1 O10 Dy1 107.38(16) . . ?
C11 O9 Zn1 122.6(3) . . ?
C11 O9 Dy1 124.3(4) . . ?
Zn1 O9 Dy1 108.94(16) . . ?
C2 O4 Zn2 123.8(3) . . ?
C2 O4 Dy1 124.1(3) . . ?
Zn2 O4 Dy1 108.14(16) . . ?
C3 O5 Zn2 114.2(3) . . ?
C3 O5 Dy1 130.8(3) . . ?
Zn2 O5 Dy1 108.67(16) . . ?
C9 O7 C19 116.2(5) . . ?
C9 O7 Dy1 115.5(3) . . ?
C19 O7 Dy1 128.3(4) . . ?
C29 O1 C27 117.2(6) . . ?
C29 O1 Zn2 122.8(4) . . ?
C27 O1 Zn2 118.2(5) . . ?
C30 O2 C16 113.7(5) . . ?
C30 O2 Zn2 108.0(4) . . ?
C16 O2 Zn2 108.3(4) . . ?
O5 Zn2 O4 76.08(15) . . ?
O5 Zn2 N3 162.12(18) . . ?
O4 Zn2 N3 89.36(19) . . ?
O5 Zn2 N4 91.60(19) . . ?
O4 Zn2 N4 113.5(2) . . ?
N3 Zn2 N4 103.9(2) . . ?
O5 Zn2 O1 95.82(17) . . ?
O4 Zn2 O1 168.37(18) . . ?
N3 Zn2 O1 96.9(2) . . ?
N4 Zn2 O1 74.6(2) . . ?
O5 Zn2 O2 96.20(16) . . ?
O4 Zn2 O2 104.01(16) . . ?
N3 Zn2 O2 77.07(19) . . ?
N4 Zn2 O2 142.46(19) . . ?
O1 Zn2 O2 68.16(17) . . ?
C7 C1 O3 124.7(6) . . ?
C7 C1 C2 121.2(6) . . ?
O3 C1 C2 114.1(5) . . ?
C31 N3 C28 111.3(5) . . ?
C31 N3 Zn2 111.5(4) . . ?
C28 N3 Zn2 112.7(4) . . ?
C24 N2 C23 113.7(6) . . ?
C24 N2 Zn1 109.3(5) . . ?
C23 N2 Zn1 112.9(4) . . ?
C44 O12 C25 116.2(7) . . ?
C44 O12 Zn1 124.3(6) . . ?
C25 O12 Zn1 118.1(5) . . ?
O4 C2 C8 122.8(6) . . ?
O4 C2 C1 118.1(5) . . ?
C8 C2 C1 119.1(5) . . ?
C10 C9 O7 124.7(6) . . ?
C10 C9 C11 121.5(6) . . ?
O7 C9 C11 113.8(5) . . ?
C4 O17 C41 117.2(7) . . ?
C9 C10 C32 118.8(7) . . ?
C1 C7 C40 119.2(7) . . ?
C38 C4 O17 123.8(7) . . ?
C38 C4 C5 121.1(7) . . ?
O17 C4 C5 115.1(6) . . ?
O9 C11 C18 123.1(6) . . ?
O9 C11 C9 118.0(5) . . ?
C18 C11 C9 118.9(5) . . ?
O10 C5 C6 120.9(5) . . ?
O10 C5 C4 120.8(6) . . ?
C6 C5 C4 118.3(6) . . ?
C5 C6 C36 119.5(7) . . ?
C5 C6 C23 118.9(6) . . ?
C36 C6 C23 121.6(6) . . ?
C17 C8 C2 118.6(6) . . ?
C17 C8 C31 121.5(6) . . ?
C2 C8 C31 119.8(6) . . ?
C13 O18 C42 117.6(6) . . ?
C39 C14 C3 119.0(7) . . ?
C39 C14 C15 121.6(6) . . ?
C3 C14 C15 119.3(6) . . ?
C35 C13 O18 123.7(6) . . ?
C35 C13 C3 120.9(7) . . ?
O18 C13 C3 115.4(5) . . ?
C33 C18 C11 118.8(7) . . ?
C33 C18 C20 121.5(7) . . ?
C11 C18 C20 119.6(6) . . ?
N4 C15 C14 113.3(5) . . ?
Cl3 O15 O16 64.2(11) . . ?
O2 C16 C28 107.2(5) . . ?
Cl3 O16 O15 45.0(8) . . ?
C40 C17 C8 122.0(7) . . ?
C22 O13 C43 112.0(7) . . ?
C22 O13 Zn1 109.2(5) . . ?
C43 O13 Zn1 107.9(5) . . ?
C26 N4 C15 113.1(6) . . ?
C26 N4 Zn2 111.0(4) . . ?
C15 N4 Zn2 111.9(4) . . ?
C20 N1 C21 112.2(6) . . ?
C20 N1 Zn1 111.0(4) . . ?
C21 N1 Zn1 109.6(6) . . ?
N2 C23 C6 114.0(5) . . ?
C16 C28 N3 110.1(6) . . ?
C17 C40 C7 119.9(6) . . ?
N3 C31 C8 112.6(5) . . ?
C13 C35 C34 118.9(8) . . ?
C39 C34 C35 120.7(7) . . ?
C37 C38 C4 119.8(8) . . ?
N1 C20 C18 112.0(7) . . ?
C32 C33 C18 121.9(7) . . ?
C37 C36 C6 121.4(8) . . ?
C34 C39 C14 121.3(7) . . ?
C33 C32 C10 120.1(6) . . ?
O13 C22 C21 105.2(7) . . ?
N2 C24 C25 112.6(7) . . ?
O1 C27 C26 106.2(6) . . ?
O1 C29 C30 105.5(6) . . ?
O2 C30 C29 112.0(6) . . ?
C22 C21 N1 111.9(7) . . ?
O12 C25 C24 106.6(6) . . ?
C36 C37 C38 119.8(7) . . ?
N4 C26 C27 112.4(6) . . ?
O13 C43 C44 110.3(9) . . ?
O12 C44 C43 105.7(7) . . ?
O21 Cl2 O20 117.2(10) . . ?
O21 Cl2 O19 118.8(8) . . ?
O20 Cl2 O19 102.7(7) . . ?
O21 Cl2 O50 103.9(8) . . ?
O20 Cl2 O50 104.6(8) . . ?
O19 Cl2 O50 108.6(7) . . ?
O40 Cl1 O59 110.9(17) . . ?
O40 Cl1 O22 106.5(16) . . ?
O59 Cl1 O22 105.3(15) . . ?
O40 Cl1 O52 118.8(16) . . ?
O59 Cl1 O52 106.9(13) . . ?
O22 Cl1 O52 107.5(11) . . ?
O15 Cl3 O23 109.1(19) . . ?
O15 Cl3 O11 91.0(14) . . ?
O23 Cl3 O11 133(2) . . ?
O15 Cl3 O16 70.8(11) . . ?
O23 Cl3 O16 119.5(18) . . ?
O11 Cl3 O16 107.5(16) . . ?
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 O9 2.283(4) . ?
Dy1 O4 2.296(4) . ?
Dy1 O5 2.334(4) . ?
Dy1 O10 2.337(4) . ?
Dy1 O6 2.356(5) . ?
Dy1 O8 2.368(4) . ?
Dy1 O7 2.539(4) . ?
Dy1 O3 2.540(4) . ?
Dy1 Zn1 3.5457(9) . ?
Zn1 O10 2.059(4) . ?
Zn1 O9 2.072(4) . ?
Zn1 N1 2.101(6) . ?
Zn1 N2 2.131(5) . ?
Zn1 O12 2.202(5) . ?
Zn1 O13 2.306(6) . ?
O3 C1 1.385(7) . ?
O3 C60 1.430(8) . ?
C3 O5 1.358(7) . ?
C3 C13 1.393(9) . ?
C3 C14 1.395(9) . ?
O10 C5 1.349(7) . ?
O9 C11 1.348(7) . ?
O4 C2 1.345(7) . ?
O4 Zn2 2.092(4) . ?
O5 Zn2 2.037(4) . ?
O7 C9 1.386(7) . ?
O7 C19 1.437(8) . ?
O1 C29 1.424(9) . ?
O1 C27 1.425(9) . ?
O1 Zn2 2.230(5) . ?
O2 C30 1.428(9) . ?
O2 C16 1.436(8) . ?
O2 Zn2 2.307(4) . ?
Zn2 N3 2.094(5) . ?
Zn2 N4 2.128(5) . ?
C1 C7 1.374(8) . ?
C1 C2 1.403(9) . ?
N3 C31 1.492(9) . ?
N3 C28 1.503(9) . ?
N2 C24 1.474(10) . ?
N2 C23 1.482(8) . ?
O12 C44 1.413(12) . ?
O12 C25 1.415(10) . ?
C2 C8 1.397(8) . ?
C9 C10 1.382(8) . ?
C9 C11 1.403(9) . ?
O17 C4 1.387(9) . ?
O17 C41 1.425(9) . ?
C10 C32 1.387(11) . ?
C7 C40 1.388(11) . ?
C4 C38 1.380(10) . ?
C4 C5 1.396(9) . ?
C11 C18 1.398(9) . ?
O11 Cl3 1.370(13) . ?
C5 C6 1.392(9) . ?
C6 C36 1.395(10) . ?
C6 C23 1.502(10) . ?
C8 C17 1.381(10) . ?
C8 C31 1.494(10) . ?
O18 C13 1.383(8) . ?
O18 C42 1.421(10) . ?
C14 C39 1.388(10) . ?
C14 C15 1.504(10) . ?
C13 C35 1.383(9) . ?
C18 C33 1.382(10) . ?
C18 C20 1.504(10) . ?
C15 N4 1.498(9) . ?
O15 Cl3 1.212(14) . ?
O15 O16 1.62(2) . ?
C16 C28 1.482(10) . ?
O16 Cl3 1.54(2) . ?
C17 C40 1.371(12) . ?
O13 C22 1.421(11) . ?
O13 C43 1.457(12) . ?
N4 C26 1.481(9) . ?
N1 C20 1.502(11) . ?
N1 C21 1.530(11) . ?
O23 Cl3 1.328(16) . ?
C35 C34 1.390(12) . ?
C34 C39 1.353(12) . ?
C38 C37 1.379(13) . ?
C33 C32 1.377(11) . ?
C36 C37 1.359(12) . ?
C22 C21 1.465(14) . ?
C24 C25 1.482(14) . ?
C27 C26 1.493(13) . ?
C29 C30 1.501(11) . ?
C43 C44 1.501(15) . ?
Cl2 O21 1.298(14) . ?
Cl2 O20 1.326(12) . ?
Cl2 O19 1.377(10) . ?
Cl2 O50 1.399(12) . ?
Cl1 O40 1.27(3) . ?
Cl1 O59 1.33(3) . ?
Cl1 O22 1.370(16) . ?
Cl1 O52 1.446(18) . ?
