#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:33:43 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290226 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/29/7062958.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_7062958
loop_
_publ_author_name
'Zhu, Yu-Jie'
'Wang, Hui-Sheng'
'Chen, Yuxiang'
'Zhou, Pengfei'
'Wu, Yanfang'
'Zhang, Yi-Quan'
_publ_section_title
;
 Synthesis, crystal structure and magnetic properties of octanuclear
 Ni4Ln4 complexes constructed using a Schiff base ligand and di-2-pyridyl
 ketone
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3438
_journal_page_last               3446
_journal_paper_doi               10.1039/D3NJ05343A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety
'C116 H100 Dy0.09 N20 Ni4 O32 Y3.91, 10CH3OH, 12H2O'
_chemical_formula_sum            'C126 H164 Dy0.09 N20 Ni4 O54 Y3.91'
_chemical_formula_weight         3419.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-11-18 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.2650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   48.0558(15)
_cell_length_b                   19.4125(6)
_cell_length_c                   15.7368(4)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    172(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.62
_cell_volume                     14489.1(7)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      172(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'PHOTON 2 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            53585
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.554
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.197
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       block
_exptl_crystal_F_000             7050
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.932
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         12708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0565
_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)+(0.0980P)²+62.0172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8848
_reflns_number_total             12708
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj05343a2.cif
_cod_data_source_block           complex_2
_cod_depositor_comments
'Adding full bibliography for 7062956--7062958.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7062958
_shelx_shelxl_version_number     2014/7
_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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.21868(11) 0.1421(3) 0.4767(3) 0.0217(12) Uani 1 1 d . . . . .
C2 C 0.22563(11) 0.1001(3) 0.5484(3) 0.0229(12) Uani 1 1 d . . . . .
H2 H 0.2358 0.1179 0.6005 0.027 Uiso 1 1 calc R U . . .
C3 C 0.21752(12) 0.0317(3) 0.5421(4) 0.0300(13) Uani 1 1 d . . . . .
H3 H 0.2224 0.0016 0.5898 0.036 Uiso 1 1 calc R U . . .
C4 C 0.20236(13) 0.0075(3) 0.4662(4) 0.0297(13) Uani 1 1 d . . . . .
H4 H 0.1973 -0.0399 0.4626 0.036 Uiso 1 1 calc R U . . .
C5 C 0.20193(12) 0.1129(3) 0.4035(4) 0.0247(12) Uani 1 1 d . . . . .
C6 C 0.18808(12) 0.1352(3) 0.2568(3) 0.0267(13) Uani 1 1 d . . . . .
H6 H 0.1917 0.0875 0.2506 0.032 Uiso 1 1 calc R U . . .
C7 C 0.17770(13) 0.1727(3) 0.1788(4) 0.0292(13) Uani 1 1 d . . . . .
C8 C 0.17562(14) 0.1374(3) 0.0992(4) 0.0372(15) Uani 1 1 d . . . . .
H8 H 0.1815 0.0906 0.0990 0.045 Uiso 1 1 calc R U . . .
C9 C 0.16543(15) 0.1688(4) 0.0226(4) 0.0423(17) Uani 1 1 d . . . . .
H9 H 0.1638 0.1437 -0.0298 0.051 Uiso 1 1 calc R U . . .
C10 C 0.15744(15) 0.2376(4) 0.0220(4) 0.0425(17) Uani 1 1 d . . . . .
H10 H 0.1501 0.2591 -0.0311 0.051 Uiso 1 1 calc R U . . .
C11 C 0.16010(14) 0.2762(3) 0.0990(4) 0.0336(14) Uani 1 1 d . . . . .
C12 C 0.17067(12) 0.2435(3) 0.1789(4) 0.0295(13) Uani 1 1 d . . . . .
C13 C 0.14259(18) 0.3792(4) 0.0298(4) 0.058(2) Uani 1 1 d . . . . .
H13A H 0.1555 0.3746 -0.0122 0.087 Uiso 1 1 calc R U . . .
H13B H 0.1405 0.4280 0.0435 0.087 Uiso 1 1 calc R U . . .
H13C H 0.1241 0.3601 0.0054 0.087 Uiso 1 1 calc R U . . .
C14 C 0.23979(11) 0.2524(3) 0.2529(3) 0.0211(11) Uani 1 1 d . . . . .
C15 C 0.23180(12) 0.2855(3) 0.1734(4) 0.0299(13) Uani 1 1 d . . . . .
H15 H 0.2254 0.3319 0.1714 0.036 Uiso 1 1 calc R U . . .
C16 C 0.23334(14) 0.2503(3) 0.0985(4) 0.0354(15) Uani 1 1 d . . . . .
H16 H 0.2279 0.2722 0.0444 0.042 Uiso 1 1 calc R U . . .
C17 C 0.24287(13) 0.1831(3) 0.1023(4) 0.0345(15) Uani 1 1 d . . . . .
H17 H 0.2434 0.1594 0.0498 0.041 Uiso 1 1 calc R U . . .
C18 C 0.25006(12) 0.1851(3) 0.2487(3) 0.0238(12) Uani 1 1 d . . . . .
C19 C 0.26442(12) 0.0887(3) 0.3369(3) 0.0240(12) Uani 1 1 d . . . . .
H19 H 0.2608 0.0614 0.2862 0.029 Uiso 1 1 calc R U . . .
C20 C 0.27473(12) 0.0540(3) 0.4171(4) 0.0261(13) Uani 1 1 d . . . . .
C21 C 0.27486(14) -0.0189(3) 0.4190(4) 0.0329(14) Uani 1 1 d . . . . .
H21 H 0.2690 -0.0433 0.3668 0.039 Uiso 1 1 calc R U . . .
C22 C 0.28310(14) -0.0557(3) 0.4932(4) 0.0375(15) Uani 1 1 d . . . . .
H22 H 0.2831 -0.1046 0.4918 0.045 Uiso 1 1 calc R U . . .
C23 C 0.29162(14) -0.0207(3) 0.5716(4) 0.0341(14) Uani 1 1 d . . . . .
H23 H 0.2967 -0.0454 0.6239 0.041 Uiso 1 1 d R U . . .
C24 C 0.20775(12) 0.4500(3) 0.4292(4) 0.0247(12) Uani 1 1 d . . . . .
C25 C 0.21605(11) 0.4102(3) 0.5044(4) 0.0236(12) Uani 1 1 d . . . . .
C26 C 0.19181(15) 0.4427(3) 0.2742(4) 0.0382(16) Uani 1 1 d . . . . .
H26A H 0.1774 0.4776 0.2785 0.057 Uiso 1 1 calc R U . . .
H26B H 0.1844 0.4087 0.2302 0.057 Uiso 1 1 calc R U . . .
H26C H 0.2085 0.4647 0.2581 0.057 Uiso 1 1 calc R U . . .
C27 C 0.04418(14) 0.2907(4) 0.1259(4) 0.0381(15) Uani 1 1 d . . . . .
C28 C 0.03316(16) 0.2848(4) 0.0376(5) 0.0500(19) Uani 1 1 d . . . . .
H28 H 0.0384 0.2477 0.0041 0.060 Uiso 1 1 calc R U . . .
C29 C 0.01417(17) 0.3360(5) 0.0008(5) 0.057(2) Uani 1 1 d . . . . .
H29 H 0.0062 0.3332 -0.0585 0.068 Uiso 1 1 calc R U . . .
C30 C 0.00699(16) 0.3898(4) 0.0495(5) 0.053(2) Uani 1 1 d . . . . .
H30 H -0.0062 0.4227 0.0228 0.063 Uiso 1 1 calc R U . . .
C31 C 0.03605(13) 0.3496(4) 0.1695(4) 0.0378(15) Uani 1 1 d . . . . .
C32 C 0.04463(14) 0.4098(4) 0.3008(4) 0.0383(15) Uani 1 1 d . . . . .
H32 H 0.0308 0.4414 0.2746 0.046 Uiso 1 1 calc R U . . .
C33 C 0.05890(13) 0.4263(3) 0.3861(4) 0.0348(14) Uani 1 1 d . . . . .
C34 C 0.05253(15) 0.4912(3) 0.4201(4) 0.0426(16) Uani 1 1 d . . . . .
H34 H 0.0384 0.5194 0.3885 0.051 Uiso 1 1 calc R U . . .
C35 C 0.06669(16) 0.5135(4) 0.4984(5) 0.0464(18) Uani 1 1 d . . . . .
H35 H 0.0618 0.5562 0.5217 0.056 Uiso 1 1 calc R U . . .
C36 C 0.08825(15) 0.4733(3) 0.5435(4) 0.0406(16) Uani 1 1 d . . . . .
H36 H 0.0983 0.4890 0.5969 0.049 Uiso 1 1 calc R U . . .
C37 C 0.09483(13) 0.4114(3) 0.5107(4) 0.0327(14) Uani 1 1 d . . . . .
C38 C 0.08000(13) 0.3850(3) 0.4331(4) 0.0325(14) Uani 1 1 d . . . . .
C39 C 0.13640(18) 0.3957(4) 0.6191(5) 0.060(2) Uani 1 1 d . . . . .
H39A H 0.1424 0.4418 0.6042 0.089 Uiso 1 1 calc R U . . .
H39B H 0.1529 0.3654 0.6310 0.089 Uiso 1 1 calc R U . . .
H39C H 0.1272 0.3987 0.6703 0.089 Uiso 1 1 calc R U . . .
C40 C 0.13691(13) 0.3879(3) 0.3587(4) 0.0310(14) Uani 1 1 d . . . . .
C41 C 0.14133(13) 0.4508(3) 0.3996(4) 0.0350(14) Uani 1 1 d . . . . .
H41 H 0.1527 0.4543 0.4546 0.042 Uiso 1 1 calc R U . . .
C42 C 0.12842(14) 0.5102(3) 0.3574(5) 0.0415(16) Uani 1 1 d . . . . .
H42 H 0.1314 0.5544 0.3832 0.050 Uiso 1 1 calc R U . . .
C43 C 0.11174(15) 0.5025(4) 0.2797(5) 0.0464(18) Uani 1 1 d . . . . .
H43 H 0.1031 0.5425 0.2525 0.056 Uiso 1 1 calc R U . . .
C44 C 0.11864(12) 0.3863(3) 0.2784(4) 0.0319(14) Uani 1 1 d . . . . .
C45 C 0.02231(14) 0.2154(4) 0.3445(5) 0.0429(17) Uani 1 1 d . . . . .
H45 H 0.0143 0.2597 0.3322 0.052 Uiso 1 1 calc R U . . .
C46 C 0.00530(17) 0.1637(4) 0.3686(6) 0.063(2) Uani 1 1 d . . . . .
H46 H -0.0139 0.1721 0.3723 0.076 Uiso 1 1 calc R U . . .
C47 C 0.01686(17) 0.1007(5) 0.3867(7) 0.072(3) Uani 1 1 d . . . . .
H47 H 0.0055 0.0638 0.4015 0.087 Uiso 1 1 calc R U . . .
C48 C 0.04573(16) 0.0897(4) 0.3837(5) 0.055(2) Uani 1 1 d . . . . .
H48 H 0.0544 0.0465 0.3992 0.066 Uiso 1 1 calc R U . . .
C49 C 0.06098(14) 0.1437(3) 0.3576(4) 0.0382(15) Uani 1 1 d . . . . .
C50 C 0.09214(13) 0.1384(3) 0.3476(4) 0.0341(14) Uani 1 1 d . . . . .
C51 C 0.10883(14) 0.0934(3) 0.4179(4) 0.0389(15) Uani 1 1 d . . . . .
C52 C 0.10912(17) 0.0220(4) 0.4130(6) 0.055(2) Uani 1 1 d . . . . .
H52 H 0.0997 -0.0013 0.3635 0.066 Uiso 1 1 calc R U . . .
C53 C 0.12346(18) -0.0140(4) 0.4817(6) 0.065(2) Uani 1 1 d . . . . .
H53 H 0.1235 -0.0629 0.4804 0.078 Uiso 1 1 calc R U . . .
C54 C 0.13776(17) 0.0203(4) 0.5526(5) 0.055(2) Uani 1 1 d . . . . .
H54 H 0.1478 -0.0042 0.6001 0.065 Uiso 1 1 calc R U . . .
C55 C 0.13699(15) 0.0916(4) 0.5519(5) 0.0459(17) Uani 1 1 d . . . . .
H55 H 0.1468 0.1160 0.5999 0.055 Uiso 1 1 calc R U . . .
C56 C 0.11729(16) 0.1043(4) 0.2355(5) 0.057(2) Uani 1 1 d . . . . .
H56A H 0.1243 0.1515 0.2336 0.086 Uiso 1 1 calc R U . . .
H56B H 0.1148 0.0842 0.1777 0.086 Uiso 1 1 calc R U . . .
H56C H 0.1309 0.0767 0.2746 0.086 Uiso 1 1 calc R U . . .
C57 C 0.17572(12) 0.2369(3) 0.5738(4) 0.0244(12) Uani 1 1 d . . . . .
C58 C 0.06077(19) 0.2567(5) 0.5650(6) 0.076(3) Uani 1 1 d . . . . .
H58A H 0.0632 0.2878 0.6146 0.113 Uiso 1 1 calc R U . . .
H58B H 0.0475 0.2200 0.5736 0.113 Uiso 1 1 calc R U . . .
H58C H 0.0534 0.2825 0.5127 0.113 Uiso 1 1 calc R U . . .
Dy1 Dy 0.1930(13) 0.285(3) 0.367(3) 0.0185(2) Uani 0.016(2) 1 d . . P A 1
Dy2 Dy 0.1226(6) 0.2771(17) 0.4872(19) 0.02418(19) Uani 0.016(2) 1 d . . P A 1
N1 N 0.19433(10) 0.0474(2) 0.3971(3) 0.0289(11) Uani 1 1 d . . . . .
N2 N 0.19296(10) 0.1597(2) 0.3342(3) 0.0242(10) Uani 1 1 d . . . . .
N3 N 0.25136(11) 0.1496(3) 0.1765(3) 0.0300(11) Uani 1 1 d . . . . .
N4 N 0.25980(10) 0.1535(2) 0.3294(3) 0.0231(10) Uani 1 1 d . . . . .
N5 N 0.01774(12) 0.3982(3) 0.1333(4) 0.0443(14) Uani 1 1 d . . . . .
N6 N 0.04904(11) 0.3559(3) 0.2570(3) 0.0342(12) Uani 1 1 d . . . . .
N7 N 0.10669(11) 0.4414(3) 0.2384(4) 0.0373(13) Uani 1 1 d . . . . .
N8 N 0.11050(11) 0.3231(3) 0.2404(3) 0.0348(12) Uani 1 1 d . . . . .
H8A H 0.1255 0.2940 0.2487 0.042 Uiso 1 1 d R U . . .
H8B H 0.1054 0.3293 0.1826 0.042 Uiso 1 1 d R U . . .
N9 N 0.04936(11) 0.2063(3) 0.3377(3) 0.0339(12) Uani 1 1 d . . . . .
N10 N 0.12288(11) 0.1275(3) 0.4861(3) 0.0382(13) Uani 1 1 d . . . . .
Ni1 Ni 0.23533(2) 0.27279(3) 0.57884(4) 0.01943(19) Uani 1 1 d . . . . .
Ni2 Ni 0.07596(2) 0.27627(4) 0.29071(5) 0.0309(2) Uani 1 1 d . . . . .
O1 O 0.22735(7) 0.20860(18) 0.4734(2) 0.0191(8) Uani 1 1 d . . . . .
O2 O 0.17307(9) 0.2804(2) 0.2487(2) 0.0288(9) Uani 1 1 d . . . . .
O3 O 0.15343(10) 0.3433(2) 0.1048(3) 0.0433(12) Uani 1 1 d . . . . .
O4 O 0.23738(8) 0.28156(18) 0.3283(2) 0.0217(8) Uani 1 1 d . . . . .
O5 O 0.21448(8) 0.34267(19) 0.4969(2) 0.0233(8) Uani 1 1 d . . . . .
O6 O 0.19940(8) 0.4083(2) 0.3567(2) 0.0264(9) Uani 1 1 d . . . . .
O7 O 0.06189(10) 0.2449(2) 0.1665(3) 0.0414(11) Uani 1 1 d . . . . .
O8 O 0.08700(8) 0.3233(2) 0.4084(3) 0.0292(9) Uani 1 1 d . . . . .
O9 O 0.11672(9) 0.3682(2) 0.5481(3) 0.0368(10) Uani 1 1 d . . . . .
O10 O 0.14805(8) 0.32863(19) 0.3947(2) 0.0266(9) Uani 1 1 d . . . . .
O11 O 0.10410(8) 0.2033(2) 0.3493(3) 0.0319(10) Uani 1 1 d . . . . .
O12 O 0.09078(10) 0.1048(2) 0.2659(3) 0.0434(11) Uani 1 1 d . . . . .
O13 O 0.19941(8) 0.2386(2) 0.6199(2) 0.0257(9) Uani 1 1 d . . . . .
O14 O 0.17169(8) 0.23085(19) 0.4891(2) 0.0234(8) Uani 1 1 d . . . . .
O15 O 0.15263(8) 0.2419(2) 0.6066(3) 0.0329(10) Uani 1 1 d . . . . .
O16 O 0.08734(10) 0.2271(2) 0.5561(3) 0.0452(12) Uani 1 1 d . . . . .
H16A H 0.0843 0.1843 0.5481 0.068 Uiso 1 1 d R U . A .
Y1 Y 0.19313(4) 0.28051(9) 0.38318(8) 0.0185(2) Uani 0.984(2) 1 d . . P A 2
Y2 Y 0.12280(2) 0.25566(7) 0.47368(6) 0.02418(19) Uani 0.984(2) 1 d . . P A 2
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'
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'
Ni Ni 0.3393 1.1124 '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'
Y Y -2.7962 3.5667 '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
O1 C1 C2 123.6(5) . . ?
O1 C1 C5 119.2(5) . . ?
C2 C1 C5 117.2(5) . . ?
C3 C2 C1 118.6(5) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
N1 C4 C3 123.3(5) . . ?
N1 C4 H4 118.4 . . ?
C3 C4 H4 118.4 . . ?
N1 C5 C1 124.2(5) . . ?
N1 C5 N2 120.4(5) . . ?
C1 C5 N2 115.4(5) . . ?
N2 C6 C7 127.0(5) . . ?
N2 C6 H6 116.5 . . ?
C7 C6 H6 116.5 . . ?
C8 C7 C12 119.2(5) . . ?
C8 C7 C6 118.3(5) . . ?
C12 C7 C6 122.5(5) . . ?
C9 C8 C7 121.8(6) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 119.6(6) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C11 121.1(6) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
O3 C11 C12 115.2(5) . . ?
O3 C11 C10 125.5(6) . . ?
C12 C11 C10 119.3(6) . . ?
O2 C12 C7 123.1(5) . . ?
O2 C12 C11 118.0(5) . . ?
C7 C12 C11 118.9(5) . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C14 C18 121.2(5) . . ?
O4 C14 C15 123.2(5) . . ?
C18 C14 C15 115.6(5) . . ?
C16 C15 C14 119.5(6) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 119.7(6) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
N3 C17 C16 123.2(5) . . ?
N3 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
N3 C18 C14 125.9(5) . . ?
N3 C18 N4 118.8(5) . . ?
C14 C18 N4 115.3(4) . . ?
N4 C19 C20 124.6(5) . . ?
N4 C19 H19 117.7 . . ?
C20 C19 H19 117.7 . . ?
C21 C20 C25 118.0(5) . 7_556 ?
C21 C20 C19 118.9(5) . . ?
C25 C20 C19 123.1(5) 7_556 . ?
C22 C21 C20 122.6(6) . . ?
C22 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C21 C22 C23 119.8(6) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 118.5(6) 7_556 . ?
C24 C23 H23 120.7 7_556 . ?
C22 C23 H23 120.8 . . ?
C23 C24 O6 125.0(5) 7_556 . ?
C23 C24 C25 123.3(5) 7_556 . ?
O6 C24 C25 111.7(5) . . ?
O5 C25 C24 117.7(5) . . ?
O5 C25 C20 124.6(5) . 7_556 ?
C24 C25 C20 117.7(5) . 7_556 ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O7 C27 C28 122.2(6) . . ?
O7 C27 C31 120.9(6) . . ?
C28 C27 C31 116.9(6) . . ?
C27 C28 C29 117.7(7) . . ?
C27 C28 H28 121.2 . . ?
C29 C28 H28 121.2 . . ?
C30 C29 C28 120.7(7) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
N5 C30 C29 123.3(7) . . ?
N5 C30 H30 118.4 . . ?
C29 C30 H30 118.4 . . ?
N5 C31 N6 120.2(6) . . ?
N5 C31 C27 124.7(6) . . ?
N6 C31 C27 115.1(6) . . ?
N6 C32 C33 125.8(6) . . ?
N6 C32 H32 117.1 . . ?
C33 C32 H32 117.1 . . ?
C38 C33 C34 119.2(6) . . ?
C38 C33 C32 123.9(6) . . ?
C34 C33 C32 116.7(6) . . ?
C35 C34 C33 120.7(6) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 119.8(6) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 119.9(6) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 O9 125.0(6) . . ?
C36 C37 C38 122.2(6) . . ?
O9 C37 C38 112.8(5) . . ?
O8 C38 C37 117.9(5) . . ?
O8 C38 C33 124.0(6) . . ?
C37 C38 C33 118.0(6) . . ?
O9 C39 H39A 109.5 . . ?
O9 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O9 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O10 C40 C41 122.3(6) . . ?
O10 C40 C44 120.1(5) . . ?
C41 C40 C44 117.5(6) . . ?
C40 C41 C42 118.5(6) . . ?
C40 C41 H41 120.8 . . ?
C42 C41 H41 120.8 . . ?
C43 C42 C41 118.8(6) . . ?
C43 C42 H42 120.6 . . ?
C41 C42 H42 120.6 . . ?
C42 C43 N7 124.1(6) . . ?
C42 C43 H43 117.9 . . ?
N7 C43 H43 117.9 . . ?
N7 C44 N8 115.9(6) . . ?
N7 C44 C40 124.4(6) . . ?
N8 C44 C40 119.5(5) . . ?
N9 C45 C46 123.5(7) . . ?
N9 C45 H45 118.3 . . ?
C46 C45 H45 118.3 . . ?
C47 C46 C45 118.2(7) . . ?
C47 C46 H46 120.9 . . ?
C45 C46 H46 120.9 . . ?
C46 C47 C48 120.1(8) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C49 C48 C47 117.8(7) . . ?
C49 C48 H48 121.1 . . ?
C47 C48 H48 121.1 . . ?
N9 C49 C48 122.2(6) . . ?
N9 C49 C50 114.1(5) . . ?
C48 C49 C50 123.6(6) . . ?
O11 C50 O12 113.0(5) . . ?
O11 C50 C51 109.8(5) . . ?
O12 C50 C51 109.4(5) . . ?
O11 C50 C49 110.3(5) . . ?
O12 C50 C49 102.6(5) . . ?
C51 C50 C49 111.7(5) . . ?
N10 C51 C52 121.8(7) . . ?
N10 C51 C50 115.6(6) . . ?
C52 C51 C50 122.5(6) . . ?
C53 C52 C51 118.2(8) . . ?
C53 C52 H52 120.9 . . ?
C51 C52 H52 120.9 . . ?
C52 C53 C54 120.6(7) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C53 C54 C55 117.8(7) . . ?
C53 C54 H54 121.1 . . ?
C55 C54 H54 121.1 . . ?
N10 C55 C54 122.4(7) . . ?
N10 C55 H55 118.8 . . ?
C54 C55 H55 118.8 . . ?
O12 C56 H56A 109.5 . . ?
O12 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O12 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O13 C57 O15 121.6(5) . . ?
O13 C57 O14 124.1(5) . . ?
O15 C57 O14 114.3(5) . . ?
O16 C58 H58A 109.5 . . ?
O16 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O16 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O2 Dy1 O4 94(2) . . ?
O2 Dy1 O5 155(3) . . ?
O4 Dy1 O5 87(2) . . ?
O2 Dy1 O10 83(2) . . ?
O4 Dy1 O10 161(3) . . ?
O5 Dy1 O10 88(2) . . ?
O2 Dy1 O6 91.6(19) . . ?
O4 Dy1 O6 82.9(19) . . ?
O5 Dy1 O6 63.6(16) . . ?
O10 Dy1 O6 78.1(19) . . ?
O2 Dy1 N2 77(2) . . ?
O4 Dy1 N2 83(2) . . ?
O5 Dy1 N2 128(2) . . ?
O10 Dy1 N2 114(2) . . ?
O6 Dy1 N2 161(2) . . ?
O2 Dy1 O14 120(3) . . ?
O4 Dy1 O14 133(2) . . ?
O5 Dy1 O14 73.9(14) . . ?
O10 Dy1 O14 62.1(14) . . ?
O6 Dy1 O14 122(3) . . ?
N2 Dy1 O14 76.6(16) . . ?
O2 Dy1 O1 138(3) . . ?
O4 Dy1 O1 68.8(17) . . ?
O5 Dy1 O1 65.2(13) . . ?
O10 Dy1 O1 125(2) . . ?
O6 Dy1 O1 122(2) . . ?
N2 Dy1 O1 63.8(14) . . ?
O14 Dy1 O1 64.7(11) . . ?
O9 Dy2 O8 75.7(11) . . ?
O9 Dy2 O15 89.4(12) . . ?
O8 Dy2 O15 160.5(16) . . ?
O9 Dy2 O10 92.7(12) . . ?
O8 Dy2 O10 84.7(10) . . ?
O15 Dy2 O10 108.9(12) . . ?
O9 Dy2 O16 88.7(11) . . ?
O8 Dy2 O16 82.7(10) . . ?
O15 Dy2 O16 84.5(10) . . ?
O10 Dy2 O16 166.6(15) . . ?
O9 Dy2 O14 120.0(14) . . ?
O8 Dy2 O14 144.6(14) . . ?
O15 Dy2 O14 54.3(7) . . ?
O10 Dy2 O14 64.3(8) . . ?
O16 Dy2 O14 126.0(13) . . ?
O9 Dy2 O11 143.2(14) . . ?
O8 Dy2 O11 67.6(8) . . ?
O15 Dy2 O11 126.9(14) . . ?
O10 Dy2 O11 81.8(9) . . ?
O16 Dy2 O11 89.0(10) . . ?
O14 Dy2 O11 90.4(10) . . ?
O9 Dy2 N10 150.0(13) . . ?
O8 Dy2 N10 114.8(13) . . ?
O15 Dy2 N10 72.7(9) . . ?
O10 Dy2 N10 115.6(12) . . ?
O16 Dy2 N10 66.2(8) . . ?
O14 Dy2 N10 68.8(8) . . ?
O11 Dy2 N10 56.8(7) . . ?
C5 N1 C4 117.0(5) . . ?
C6 N2 C5 118.2(5) . . ?
C6 N2 Y1 129.3(4) . . ?
C5 N2 Y1 112.3(3) . . ?
C6 N2 Dy1 123.3(12) . . ?
C5 N2 Dy1 118.1(12) . . ?
C18 N3 C17 116.0(5) . . ?
C19 N4 C18 122.3(5) . . ?
C19 N4 Ni1 129.2(4) . 7_556 ?
C18 N4 Ni1 108.5(3) . 7_556 ?
C30 N5 C31 116.7(6) . . ?
C32 N6 C31 120.2(6) . . ?
C32 N6 Ni2 129.1(5) . . ?
C31 N6 Ni2 110.5(4) . . ?
C44 N7 C43 116.7(6) . . ?
C44 N8 Ni2 113.2(4) . . ?
C44 N8 H8A 108.9 . . ?
Ni2 N8 H8A 109.0 . . ?
C44 N8 H8B 108.9 . . ?
Ni2 N8 H8B 108.9 . . ?
H8A N8 H8B 107.7 . . ?
C45 N9 C49 118.1(6) . . ?
C45 N9 Ni2 127.2(5) . . ?
C49 N9 Ni2 114.5(4) . . ?
C55 N10 C51 119.2(6) . . ?
C55 N10 Y2 125.0(5) . . ?
C51 N10 Y2 115.7(4) . . ?
C55 N10 Dy2 121.2(7) . . ?
C51 N10 Dy2 119.6(7) . . ?
N4 Ni1 O5 88.23(17) 7_556 . ?
N4 Ni1 O13 90.60(17) 7_556 . ?
O5 Ni1 O13 93.57(15) . . ?
N4 Ni1 O1 171.54(17) 7_556 . ?
O5 Ni1 O1 83.32(15) . . ?
O13 Ni1 O1 90.06(15) . . ?
N4 Ni1 O4 82.54(16) 7_556 7_556 ?
O5 Ni1 O4 167.66(15) . 7_556 ?
O13 Ni1 O4 94.70(15) . 7_556 ?
O1 Ni1 O4 105.81(14) . 7_556 ?
N4 Ni1 O1 98.56(16) 7_556 7_556 ?
O5 Ni1 O1 90.08(14) . 7_556 ?
O13 Ni1 O1 170.25(15) . 7_556 ?
O1 Ni1 O1 81.38(14) . 7_556 ?
O4 Ni1 O1 83.25(14) 7_556 7_556 ?
N6 Ni2 O7 83.0(2) . . ?
N6 Ni2 O8 87.63(18) . . ?
O7 Ni2 O8 170.34(18) . . ?
N6 Ni2 O11 168.63(19) . . ?
O7 Ni2 O11 108.23(17) . . ?
O8 Ni2 O11 81.20(16) . . ?
N6 Ni2 N9 100.8(2) . . ?
O7 Ni2 N9 91.0(2) . . ?
O8 Ni2 N9 93.08(18) . . ?
O11 Ni2 N9 77.87(18) . . ?
N6 Ni2 N8 94.5(2) . . ?
O7 Ni2 N8 86.00(19) . . ?
O8 Ni2 N8 92.39(18) . . ?
O11 Ni2 N8 88.07(18) . . ?
N9 Ni2 N8 163.9(2) . . ?
C1 O1 Ni1 124.2(3) . . ?
C1 O1 Ni1 117.4(3) . 7_556 ?
Ni1 O1 Ni1 98.61(14) . 7_556 ?
C1 O1 Y1 112.6(3) . . ?
Ni1 O1 Y1 98.26(14) . . ?
Ni1 O1 Y1 102.13(14) 7_556 . ?
C1 O1 Dy1 113.3(14) . . ?
Ni1 O1 Dy1 100.9(14) . . ?
Ni1 O1 Dy1 98.2(13) 7_556 . ?
C12 O2 Dy1 142.5(19) . . ?
C12 O2 Y1 141.8(4) . . ?
C11 O3 C13 119.0(5) . . ?
C14 O4 Ni1 105.8(3) . 7_556 ?
C14 O4 Dy1 117.5(15) . . ?
Ni1 O4 Dy1 109.4(12) 7_556 . ?
C14 O4 Y1 121.3(3) . . ?
Ni1 O4 Y1 103.62(15) 7_556 . ?
C25 O5 Ni1 126.5(3) . . ?
C25 O5 Y1 127.8(3) . . ?
Ni1 O5 Y1 105.16(16) . . ?
C25 O5 Dy1 123.3(13) . . ?
Ni1 O5 Dy1 109.2(14) . . ?
C24 O6 C26 117.4(4) . . ?
C24 O6 Dy1 122.5(13) . . ?
C26 O6 Dy1 119.8(13) . . ?
C24 O6 Y1 117.1(3) . . ?
C26 O6 Y1 125.1(3) . . ?
C27 O7 Ni2 110.4(4) . . ?
C38 O8 Ni2 128.8(4) . . ?
C38 O8 Dy2 115.3(10) . . ?
Ni2 O8 Dy2 113.7(9) . . ?
C38 O8 Y2 127.0(4) . . ?
Ni2 O8 Y2 102.55(16) . . ?
C37 O9 C39 117.3(5) . . ?
C37 O9 Dy2 118.1(9) . . ?
C39 O9 Dy2 123.9(9) . . ?
C37 O9 Y2 117.4(3) . . ?
C39 O9 Y2 124.7(4) . . ?
C40 O10 Dy2 115.1(9) . . ?
C40 O10 Y2 122.1(3) . . ?
C40 O10 Y1 127.0(3) . . ?
Y2 O10 Y1 110.85(15) . . ?
C40 O10 Dy1 121.8(12) . . ?
Dy2 O10 Dy1 123.1(15) . . ?
C50 O11 Ni2 112.0(4) . . ?
C50 O11 Y2 122.2(4) . . ?
Ni2 O11 Y2 102.62(17) . . ?
C50 O11 Dy2 126.6(7) . . ?
Ni2 O11 Dy2 96.0(7) . . ?
C56 O12 C50 112.9(5) . . ?
C57 O13 Ni1 124.1(3) . . ?
C57 O14 Y1 133.0(3) . . ?
C57 O14 Y2 93.9(3) . . ?
Y1 O14 Y2 113.04(15) . . ?
C57 O14 Dy2 88.0(7) . . ?
C57 O14 Dy1 135.6(15) . . ?
Dy2 O14 Dy1 109.5(16) . . ?
C57 O15 Dy2 99.4(8) . . ?
C57 O15 Y2 95.3(3) . . ?
C58 O16 Dy2 126.8(9) . . ?
C58 O16 Y2 133.9(5) . . ?
C58 O16 H16A 105.8 . . ?
Dy2 O16 H16A 117.0 . . ?
Y2 O16 H16A 105.7 . . ?
O2 Y1 O5 147.35(16) . . ?
O2 Y1 O14 121.46(16) . . ?
O5 Y1 O14 81.36(14) . . ?
O2 Y1 O10 79.04(15) . . ?
O5 Y1 O10 91.88(15) . . ?
O14 Y1 O10 66.01(13) . . ?
O2 Y1 O4 86.01(15) . . ?
O5 Y1 O4 87.98(14) . . ?
O14 Y1 O4 141.38(14) . . ?
O10 Y1 O4 151.87(14) . . ?
O2 Y1 O1 135.87(15) . . ?
O5 Y1 O1 70.51(13) . . ?
O14 Y1 O1 71.15(13) . . ?
O10 Y1 O1 135.64(13) . . ?
O4 Y1 O1 70.29(13) . . ?
O2 Y1 N2 73.55(15) . . ?
O5 Y1 N2 137.05(15) . . ?
O14 Y1 N2 81.33(15) . . ?
O10 Y1 N2 115.93(16) . . ?
O4 Y1 N2 81.69(15) . . ?
O1 Y1 N2 66.73(14) . . ?
O2 Y1 O6 83.56(14) . . ?
O5 Y1 O6 63.80(13) . . ?
O14 Y1 O6 127.22(14) . . ?
O10 Y1 O6 76.36(14) . . ?
O4 Y1 O6 78.41(13) . . ?
O1 Y1 O6 124.67(14) . . ?
N2 Y1 O6 150.54(15) . . ?
O11 Y2 O8 72.65(14) . . ?
O11 Y2 O10 88.87(14) . . ?
O8 Y2 O10 80.24(14) . . ?
O11 Y2 O15 145.03(16) . . ?
O8 Y2 O15 140.86(16) . . ?
O10 Y2 O15 104.26(14) . . ?
O11 Y2 O16 98.51(17) . . ?
O8 Y2 O16 79.83(15) . . ?
O10 Y2 O16 155.56(16) . . ?
O15 Y2 O16 82.87(15) . . ?
O11 Y2 O14 104.28(14) . . ?
O8 Y2 O14 145.94(14) . . ?
O10 Y2 O14 65.72(12) . . ?
O15 Y2 O14 55.55(13) . . ?
O16 Y2 O14 133.23(14) . . ?
O11 Y2 N10 67.33(17) . . ?
O8 Y2 N10 127.04(16) . . ?
O10 Y2 N10 130.45(16) . . ?
O15 Y2 N10 79.88(17) . . ?
O16 Y2 N10 73.49(17) . . ?
O14 Y2 N10 78.50(16) . . ?
O11 Y2 O9 137.16(14) . . ?
O8 Y2 O9 64.72(14) . . ?
O10 Y2 O9 80.28(14) . . ?
O15 Y2 O9 77.58(15) . . ?
O16 Y2 O9 78.51(16) . . ?
O14 Y2 O9 108.42(14) . . ?
N10 Y2 O9 145.85(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
C1 O1 1.360(6) . ?
C1 C2 1.388(8) . ?
C1 C5 1.413(8) . ?
C2 C3 1.383(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(8) . ?
C3 H3 0.9500 . ?
C4 N1 1.341(7) . ?
C4 H4 0.9500 . ?
C5 N1 1.322(7) . ?
C5 N2 1.432(7) . ?
C6 N2 1.292(7) . ?
C6 C7 1.445(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.416(8) . ?
C7 C12 1.416(8) . ?
C8 C9 1.369(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.413(9) . ?
C10 H10 0.9500 . ?
C11 O3 1.348(8) . ?
C11 C12 1.426(8) . ?
C12 O2 1.301(7) . ?
C13 O3 1.397(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 O4 1.337(6) . ?
C14 C18 1.401(8) . ?
C14 C15 1.404(8) . ?
C15 C16 1.375(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(9) . ?
C16 H16 0.9500 . ?
C17 N3 1.341(8) . ?
C17 H17 0.9500 . ?
C18 N3 1.339(7) . ?
C18 N4 1.421(7) . ?
C19 N4 1.280(7) . ?
C19 C20 1.445(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.416(8) . ?
C20 C25 1.425(8) 7_556 ?
C21 C22 1.372(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.411(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(8) 7_556 ?
C23 H23 0.9499 . ?
C24 C23 1.372(8) 7_556 ?
C24 O6 1.403(7) . ?
C24 C25 1.416(8) . ?
C25 O5 1.317(6) . ?
C25 C20 1.425(8) 7_556 ?
C26 O6 1.453(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 O7 1.322(8) . ?
C27 C28 1.410(9) . ?
C27 C31 1.420(10) . ?
C28 C29 1.408(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.372(11) . ?
C29 H29 0.9500 . ?
C30 N5 1.347(9) . ?
C30 H30 0.9500 . ?
C31 N5 1.351(8) . ?
C31 N6 1.422(8) . ?
C32 N6 1.289(8) . ?
C32 C33 1.442(9) . ?
C32 H32 0.9500 . ?
C33 C38 1.406(9) . ?
C33 C34 1.420(9) . ?
C34 C35 1.379(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.364(9) . ?
C36 H36 0.9500 . ?
C37 O9 1.399(7) . ?
C37 C38 1.408(9) . ?
C38 O8 1.320(7) . ?
C39 O9 1.445(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 O10 1.354(7) . ?
C40 C41 1.382(9) . ?
C40 C44 1.418(8) . ?
C41 C42 1.422(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.359(10) . ?
C42 H42 0.9500 . ?
C43 N7 1.356(9) . ?
C43 H43 0.9500 . ?
C44 N7 1.324(8) . ?
C44 N8 1.392(8) . ?
C45 N9 1.334(8) . ?
C45 C46 1.386(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.354(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.412(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.379(10) . ?
C48 H48 0.9500 . ?
C49 N9 1.354(8) . ?
C49 C50 1.534(9) . ?
C50 O11 1.383(7) . ?
C50 O12 1.434(8) . ?
C50 C51 1.531(9) . ?
C51 N10 1.346(9) . ?
C51 C52 1.387(9) . ?
C52 C53 1.376(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.384(12) . ?
C53 H53 0.9500 . ?
C54 C55 1.385(10) . ?
C54 H54 0.9500 . ?
C55 N10 1.338(8) . ?
C55 H55 0.9500 . ?
C56 O12 1.430(8) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 O13 1.248(7) . ?
C57 O15 1.301(7) . ?
C57 O14 1.321(7) . ?
C58 O16 1.427(9) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
Dy1 O2 1.95(5) . ?
Dy1 O4 2.31(6) . ?
Dy1 O5 2.41(6) . ?
Dy1 O10 2.42(6) . ?
Dy1 O6 2.43(6) . ?
Dy1 N2 2.49(6) . ?
Dy1 O14 2.54(5) . ?
Dy1 O1 2.61(5) . ?
Dy2 O9 2.05(3) . ?
Dy2 O8 2.14(3) . ?
Dy2 O15 2.28(3) . ?
Dy2 O10 2.28(3) . ?
Dy2 O16 2.36(3) . ?
Dy2 O14 2.52(3) . ?
Dy2 O11 2.63(3) . ?
Dy2 N10 2.91(3) . ?
N2 Y1 2.469(5) . ?
N4 Ni1 2.019(4) 7_556 ?
N6 Ni2 2.030(5) . ?
N8 Ni2 2.153(5) . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9101 . ?
N9 Ni2 2.080(5) . ?
N10 Y2 2.496(6) . ?
Ni1 N4 2.019(4) 7_556 ?
Ni1 O5 2.023(4) . ?
Ni1 O13 2.049(4) . ?
Ni1 O1 2.061(3) . ?
Ni1 O4 2.086(4) 7_556 ?
Ni1 O1 2.121(4) 7_556 ?
Ni2 O7 2.055(4) . ?
Ni2 O8 2.057(4) . ?
Ni2 O11 2.070(4) . ?
O1 Ni1 2.121(4) 7_556 ?
O1 Y1 2.433(4) . ?
O2 Y1 2.179(4) . ?
O4 Ni1 2.086(4) 7_556 ?
O4 Y1 2.421(4) . ?
O5 Y1 2.263(4) . ?
O6 Y1 2.542(4) . ?
O8 Y2 2.273(4) . ?
O9 Y2 2.518(4) . ?
O10 Y2 2.347(4) . ?
O10 Y1 2.393(4) . ?
O11 Y2 2.259(4) . ?
O14 Y1 2.307(4) . ?
O14 Y2 2.372(4) . ?
O15 Y2 2.352(4) . ?
O16 Y2 2.368(4) . ?
O16 H16A 0.8500 . ?
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
N8 H8A O2 0.91 2.30 3.102(7) 146.8 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -174.9(5) . . . . ?
C5 C1 C2 C3 4.3(8) . . . . ?
C1 C2 C3 C4 -1.3(8) . . . . ?
C2 C3 C4 N1 -1.4(9) . . . . ?
O1 C1 C5 N1 174.1(5) . . . . ?
C2 C1 C5 N1 -5.1(8) . . . . ?
O1 C1 C5 N2 -6.6(7) . . . . ?
C2 C1 C5 N2 174.2(5) . . . . ?
N2 C6 C7 C8 175.6(6) . . . . ?
N2 C6 C7 C12 -1.8(9) . . . . ?
C12 C7 C8 C9 -3.9(10) . . . . ?
C6 C7 C8 C9 178.6(6) . . . . ?
C7 C8 C9 C10 1.5(11) . . . . ?
C8 C9 C10 C11 1.1(11) . . . . ?
C9 C10 C11 O3 178.7(7) . . . . ?
C9 C10 C11 C12 -1.2(10) . . . . ?
C8 C7 C12 O2 -177.2(6) . . . . ?
C6 C7 C12 O2 0.2(9) . . . . ?
C8 C7 C12 C11 3.7(9) . . . . ?
C6 C7 C12 C11 -178.9(6) . . . . ?
O3 C11 C12 O2 -0.4(8) . . . . ?
C10 C11 C12 O2 179.5(6) . . . . ?
O3 C11 C12 C7 178.8(6) . . . . ?
C10 C11 C12 C7 -1.2(9) . . . . ?
O4 C14 C15 C16 -176.0(5) . . . . ?
C18 C14 C15 C16 2.6(8) . . . . ?
C14 C15 C16 C17 -0.4(9) . . . . ?
C15 C16 C17 N3 -1.2(10) . . . . ?
O4 C14 C18 N3 174.8(5) . . . . ?
C15 C14 C18 N3 -3.8(8) . . . . ?
O4 C14 C18 N4 -5.2(7) . . . . ?
C15 C14 C18 N4 176.1(5) . . . . ?
N4 C19 C20 C21 170.4(5) . . . . ?
N4 C19 C20 C25 -7.3(9) . . . 7_556 ?
C25 C20 C21 C22 0.9(9) 7_556 . . . ?
C19 C20 C21 C22 -177.0(6) . . . . ?
C20 C21 C22 C23 0.6(10) . . . . ?
C21 C22 C23 C24 -2.0(9) . . . 7_556 ?
C23 C24 C25 O5 179.9(5) 7_556 . . . ?
O6 C24 C25 O5 -1.0(7) . . . . ?
C23 C24 C25 C20 0.5(8) 7_556 . . 7_556 ?
O6 C24 C25 C20 179.6(5) . . . 7_556 ?
O7 C27 C28 C29 179.2(7) . . . . ?
C31 C27 C28 C29 -2.6(10) . . . . ?
C27 C28 C29 C30 0.6(12) . . . . ?
C28 C29 C30 N5 1.4(13) . . . . ?
O7 C27 C31 N5 -178.8(6) . . . . ?
C28 C27 C31 N5 2.9(10) . . . . ?
O7 C27 C31 N6 2.1(9) . . . . ?
C28 C27 C31 N6 -176.1(6) . . . . ?
N6 C32 C33 C38 0.4(11) . . . . ?
N6 C32 C33 C34 174.9(6) . . . . ?
C38 C33 C34 C35 -0.4(10) . . . . ?
C32 C33 C34 C35 -175.2(6) . . . . ?
C33 C34 C35 C36 2.4(11) . . . . ?
C34 C35 C36 C37 -1.3(11) . . . . ?
C35 C36 C37 O9 177.1(6) . . . . ?
C35 C36 C37 C38 -1.9(11) . . . . ?
C36 C37 C38 O8 -176.9(6) . . . . ?
O9 C37 C38 O8 4.0(8) . . . . ?
C36 C37 C38 C33 3.9(10) . . . . ?
O9 C37 C38 C33 -175.2(5) . . . . ?
C34 C33 C38 O8 178.1(6) . . . . ?
C32 C33 C38 O8 -7.5(10) . . . . ?
C34 C33 C38 C37 -2.7(9) . . . . ?
C32 C33 C38 C37 171.7(6) . . . . ?
O10 C40 C41 C42 -179.0(6) . . . . ?
C44 C40 C41 C42 -2.7(9) . . . . ?
C40 C41 C42 C43 1.5(10) . . . . ?
C41 C42 C43 N7 -0.7(11) . . . . ?
O10 C40 C44 N7 179.7(5) . . . . ?
C41 C40 C44 N7 3.3(9) . . . . ?
O10 C40 C44 N8 5.1(9) . . . . ?
C41 C40 C44 N8 -171.3(6) . . . . ?
N9 C45 C46 C47 0.5(13) . . . . ?
C45 C46 C47 C48 2.2(15) . . . . ?
C46 C47 C48 C49 -3.3(14) . . . . ?
C47 C48 C49 N9 2.0(12) . . . . ?
C47 C48 C49 C50 -177.4(7) . . . . ?
N9 C49 C50 O11 20.6(8) . . . . ?
C48 C49 C50 O11 -160.0(7) . . . . ?
N9 C49 C50 O12 -99.9(6) . . . . ?
C48 C49 C50 O12 79.5(8) . . . . ?
N9 C49 C50 C51 143.0(6) . . . . ?
C48 C49 C50 C51 -37.6(9) . . . . ?
O11 C50 C51 N10 25.9(8) . . . . ?
O12 C50 C51 N10 150.4(5) . . . . ?
C49 C50 C51 N10 -96.7(7) . . . . ?
O11 C50 C51 C52 -155.3(6) . . . . ?
O12 C50 C51 C52 -30.8(9) . . . . ?
C49 C50 C51 C52 82.1(8) . . . . ?
N10 C51 C52 C53 2.4(11) . . . . ?
C50 C51 C52 C53 -176.4(7) . . . . ?
C51 C52 C53 C54 -1.7(13) . . . . ?
C52 C53 C54 C55 0.3(13) . . . . ?
C53 C54 C55 N10 0.5(12) . . . . ?
C1 C5 N1 C4 2.5(8) . . . . ?
N2 C5 N1 C4 -176.8(5) . . . . ?
C3 C4 N1 C5 0.9(9) . . . . ?
C7 C6 N2 C5 176.9(5) . . . . ?
C7 C6 N2 Y1 -8.9(8) . . . . ?
C7 C6 N2 Dy1 -10.4(19) . . . . ?
N1 C5 N2 C6 -28.3(8) . . . . ?
C1 C5 N2 C6 152.4(5) . . . . ?
N1 C5 N2 Y1 156.6(4) . . . . ?
C1 C5 N2 Y1 -22.7(6) . . . . ?
N1 C5 N2 Dy1 158.7(17) . . . . ?
C1 C5 N2 Dy1 -20.7(18) . . . . ?
C14 C18 N3 C17 2.4(9) . . . . ?
N4 C18 N3 C17 -177.5(5) . . . . ?
C16 C17 N3 C18 0.2(9) . . . . ?
C20 C19 N4 C18 179.0(5) . . . . ?
C20 C19 N4 Ni1 -0.3(8) . . . 7_556 ?
N3 C18 N4 C19 -14.3(8) . . . . ?
C14 C18 N4 C19 165.7(5) . . . . ?
N3 C18 N4 Ni1 165.1(4) . . . 7_556 ?
C14 C18 N4 Ni1 -14.8(6) . . . 7_556 ?
C29 C30 N5 C31 -1.2(11) . . . . ?
N6 C31 N5 C30 178.0(6) . . . . ?
C27 C31 N5 C30 -1.0(10) . . . . ?
C33 C32 N6 C31 -172.3(6) . . . . ?
C33 C32 N6 Ni2 1.3(10) . . . . ?
N5 C31 N6 C32 -3.9(9) . . . . ?
C27 C31 N6 C32 175.3(6) . . . . ?
N5 C31 N6 Ni2 -178.6(5) . . . . ?
C27 C31 N6 Ni2 0.5(7) . . . . ?
N8 C44 N7 C43 172.4(6) . . . . ?
C40 C44 N7 C43 -2.5(9) . . . . ?
C42 C43 N7 C44 1.1(10) . . . . ?
N7 C44 N8 Ni2 -93.0(6) . . . . ?
C40 C44 N8 Ni2 82.1(6) . . . . ?
C46 C45 N9 C49 -1.8(11) . . . . ?
C46 C45 N9 Ni2 173.4(6) . . . . ?
C48 C49 N9 C45 0.5(10) . . . . ?
C50 C49 N9 C45 180.0(6) . . . . ?
C48 C49 N9 Ni2 -175.3(6) . . . . ?
C50 C49 N9 Ni2 4.1(7) . . . . ?
C54 C55 N10 C51 0.1(11) . . . . ?
C54 C55 N10 Y2 -175.5(5) . . . . ?
C54 C55 N10 Dy2 -179.2(9) . . . . ?
C52 C51 N10 C55 -1.6(10) . . . . ?
C50 C51 N10 C55 177.2(6) . . . . ?
C52 C51 N10 Y2 174.5(5) . . . . ?
C50 C51 N10 Y2 -6.7(7) . . . . ?
C52 C51 N10 Dy2 177.7(9) . . . . ?
C50 C51 N10 Dy2 -3.4(10) . . . . ?
C2 C1 O1 Ni1 -29.7(7) . . . . ?
C5 C1 O1 Ni1 151.1(4) . . . . ?
C2 C1 O1 Ni1 94.1(5) . . . 7_556 ?
C5 C1 O1 Ni1 -85.1(5) . . . 7_556 ?
C2 C1 O1 Y1 -147.8(4) . . . . ?
C5 C1 O1 Y1 33.0(6) . . . . ?
C2 C1 O1 Dy1 -152.5(15) . . . . ?
C5 C1 O1 Dy1 28.3(15) . . . . ?
C7 C12 O2 Dy1 23(3) . . . . ?
C11 C12 O2 Dy1 -158(3) . . . . ?
C7 C12 O2 Y1 16.8(10) . . . . ?
C11 C12 O2 Y1 -164.0(5) . . . . ?
C12 C11 O3 C13 -179.2(6) . . . . ?
C10 C11 O3 C13 0.9(10) . . . . ?
C18 C14 O4 Ni1 21.4(6) . . . 7_556 ?
C15 C14 O4 Ni1 -160.1(4) . . . 7_556 ?
C18 C14 O4 Dy1 -101.1(16) . . . . ?
C15 C14 O4 Dy1 77.4(16) . . . . ?
C18 C14 O4 Y1 -96.0(5) . . . . ?
C15 C14 O4 Y1 82.6(6) . . . . ?
C24 C25 O5 Ni1 159.5(4) . . . . ?
C20 C25 O5 Ni1 -21.1(7) 7_556 . . . ?
C24 C25 O5 Y1 -11.4(7) . . . . ?
C20 C25 O5 Y1 167.9(4) 7_556 . . . ?
C24 C25 O5 Dy1 -7.9(19) . . . . ?
C20 C25 O5 Dy1 171.5(18) 7_556 . . . ?
C23 C24 O6 C26 2.3(8) 7_556 . . . ?
C25 C24 O6 C26 -176.7(5) . . . . ?
C23 C24 O6 Dy1 -171.6(19) 7_556 . . . ?
C25 C24 O6 Dy1 9.4(19) . . . . ?
C23 C24 O6 Y1 -170.5(5) 7_556 . . . ?
C25 C24 O6 Y1 10.5(6) . . . . ?
C28 C27 O7 Ni2 174.6(5) . . . . ?
C31 C27 O7 Ni2 -3.5(8) . . . . ?
C37 C38 O8 Ni2 -166.9(4) . . . . ?
C33 C38 O8 Ni2 12.3(9) . . . . ?
C37 C38 O8 Dy2 -4.9(11) . . . . ?
C33 C38 O8 Dy2 174.3(10) . . . . ?
C37 C38 O8 Y2 -4.2(8) . . . . ?
C33 C38 O8 Y2 175.0(4) . . . . ?
C36 C37 O9 C39 -10.0(10) . . . . ?
C38 C37 O9 C39 169.2(6) . . . . ?
C36 C37 O9 Dy2 179.7(11) . . . . ?
C38 C37 O9 Dy2 -1.2(11) . . . . ?
C36 C37 O9 Y2 178.5(5) . . . . ?
C38 C37 O9 Y2 -2.4(7) . . . . ?
C41 C40 O10 Dy2 84.2(11) . . . . ?
C44 C40 O10 Dy2 -92.1(11) . . . . ?
C41 C40 O10 Y2 94.5(6) . . . . ?
C44 C40 O10 Y2 -81.7(6) . . . . ?
C41 C40 O10 Y1 -88.8(7) . . . . ?
C44 C40 O10 Y1 95.0(6) . . . . ?
C41 C40 O10 Dy1 -93.0(18) . . . . ?
C44 C40 O10 Dy1 90.8(18) . . . . ?
O12 C50 O11 Ni2 78.7(5) . . . . ?
C51 C50 O11 Ni2 -159.0(4) . . . . ?
C49 C50 O11 Ni2 -35.4(6) . . . . ?
O12 C50 O11 Y2 -159.1(4) . . . . ?
C51 C50 O11 Y2 -36.7(6) . . . . ?
C49 C50 O11 Y2 86.8(5) . . . . ?
O12 C50 O11 Dy2 -165.2(9) . . . . ?
C51 C50 O11 Dy2 -42.8(10) . . . . ?
C49 C50 O11 Dy2 80.7(10) . . . . ?
O11 C50 O12 C56 51.6(7) . . . . ?
C51 C50 O12 C56 -71.0(7) . . . . ?
C49 C50 O12 C56 170.3(6) . . . . ?
O15 C57 O13 Ni1 -152.1(4) . . . . ?
O14 C57 O13 Ni1 27.0(7) . . . . ?
O13 C57 O14 Y1 -42.6(8) . . . . ?
O15 C57 O14 Y1 136.5(4) . . . . ?
O13 C57 O14 Y2 -169.4(5) . . . . ?
O15 C57 O14 Y2 9.7(5) . . . . ?
O13 C57 O14 Dy2 -160.8(9) . . . . ?
O15 C57 O14 Dy2 18.3(9) . . . . ?
O13 C57 O14 Dy1 -45(2) . . . . ?
O15 C57 O14 Dy1 135(2) . . . . ?
O13 C57 O15 Dy2 158.5(10) . . . . ?
O14 C57 O15 Dy2 -20.6(10) . . . . ?
O13 C57 O15 Y2 169.3(5) . . . . ?
O14 C57 O15 Y2 -9.8(5) . . . . ?
