#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/65/7056538.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_7056538
loop_
_publ_author_name
'Zhu, Zhao-Xia'
'Cai, Li-Zheng'
'Deng, Xiao-Wei'
'Zhou, Yanling'
'Yao, Min-Xia'
_publ_section_title
;
 Synthesis, structures and magnetism of heterotrimetallic Ni-Cu-Ln
 complexes based on a dicompartmental imine-oxime ligand
;
_journal_issue                   19
_journal_name_full               'New J. Chem.'
_journal_page_first              11097
_journal_page_last               11103
_journal_paper_doi               10.1039/C7NJ01955F
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C172 H170 Cu2 Dy2 N8 Ni2 O34'
_chemical_formula_weight         3462.65
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-18 deposited with the CCDC.
2017-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.966(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.2908(17)
_cell_length_b                   22.264(2)
_cell_length_c                   21.455(2)
_cell_measurement_reflns_used    8956
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.90
_cell_measurement_theta_min      2.16
_cell_volume                     8015.2(13)
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_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  0.0524
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47102
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.339
_exptl_absorpt_coefficient_mu    1.488
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_colour            'yellow brown'
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.392
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     998
_refine_ls_number_reflns         15723
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      19.504
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0837P)²+18.6367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.1914
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10246
_reflns_number_total             15723
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj01955f2.cif
_cod_data_source_block           3
_cod_database_code               7056538
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelx_estimated_absorpt_t_min   0.786
_shelx_estimated_absorpt_t_max   0.853
#END Tags that were not found in dictionaries
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
Cu1 Cu 1.07112(5) 0.99520(4) 0.56883(4) 0.0568(2) Uani 1 1 d . .
Ni1 Ni 0.92177(6) 0.98127(5) 0.62091(5) 0.0651(3) Uani 1 1 d . U
O1 O 1.2075(3) 1.0573(3) 0.5440(3) 0.0889(19) Uani 1 1 d . .
H1 H 1.1967 1.0315 0.5159 0.133 Uiso 1 1 d R U
O2 O 1.0165(3) 1.0368(2) 0.6260(2) 0.0645(13) Uani 1 1 d . .
O3 O 0.9864(3) 0.9377(2) 0.5684(2) 0.0622(13) Uani 1 1 d . .
O4 O 1.1468(3) 0.9791(2) 0.4644(2) 0.0592(12) Uani 1 1 d . .
O13 O 0.9928(4) 0.9301(3) 0.6992(3) 0.0970(13) Uani 1 1 d D U
H13 H 1.0179 0.9053 0.6813 0.145 Uiso 1 1 d R U
O14 O 1.1617(6) 0.9415(5) 0.6559(5) 0.159(4) Uani 1 1 d D U
H14 H 1.1888 0.9691 0.6784 0.238 Uiso 1 1 d DR U
N1 N 1.1458(4) 1.0608(3) 0.5757(3) 0.0667(17) Uani 1 1 d . .
N2 N 0.8754(4) 1.0360(4) 0.6762(3) 0.0760(19) Uani 1 1 d . .
N3 N 0.8447(5) 0.9130(4) 0.6139(4) 0.087(2) Uani 1 1 d . .
N4 N 1.1013(3) 0.9509(3) 0.4998(3) 0.0555(14) Uani 1 1 d . .
C1 C 1.1511(5) 1.1085(4) 0.6106(4) 0.078(2) Uani 1 1 d . .
H1A H 1.1933 1.1346 0.6109 0.094 Uiso 1 1 calc R U
C2 C 1.0965(5) 1.1245(4) 0.6495(4) 0.075(2) Uani 1 1 d . .
C3 C 1.1110(7) 1.1803(4) 0.6809(5) 0.101(3) Uani 1 1 d . .
H3 H 1.1563 1.2018 0.6786 0.121 Uiso 1 1 calc R U
C4 C 1.0594(7) 1.2045(5) 0.7158(5) 0.091(3) Uani 1 1 d . .
C5 C 0.9937(7) 1.1710(4) 0.7175(4) 0.086(3) Uani 1 1 d . .
H5 H 0.9576 1.1869 0.7389 0.103 Uiso 1 1 calc R U
C6 C 0.9774(5) 1.1151(4) 0.6897(4) 0.071(2) Uani 1 1 d . .
C7 C 1.0304(5) 1.0901(4) 0.6538(4) 0.0645(19) Uani 1 1 d . .
C8 C 0.9060(6) 1.0865(5) 0.6984(4) 0.081(3) Uani 1 1 d . .
H8 H 0.8783 1.1074 0.7236 0.098 Uiso 1 1 calc R U
C9 C 0.8010(7) 1.0159(6) 0.6948(6) 0.121(3) Uani 1 1 d . U
H9A H 0.8160 0.9924 0.7339 0.145 Uiso 1 1 calc R U
H9B H 0.7724 1.0510 0.7039 0.145 Uiso 1 1 calc R U
C10 C 0.7478(9) 0.9802(7) 0.6454(7) 0.142(4) Uani 1 1 d . U
H10A H 0.7430 0.9996 0.6042 0.170 Uiso 1 1 calc R U
H10B H 0.6953 0.9798 0.6542 0.170 Uiso 1 1 calc R U
C11 C 0.7738(7) 0.9173(5) 0.6407(6) 0.115(3) Uani 1 1 d . U
H11A H 0.7858 0.8992 0.6831 0.138 Uiso 1 1 calc R U
H11B H 0.7304 0.8947 0.6137 0.138 Uiso 1 1 calc R U
C12 C 0.8555(5) 0.8608(4) 0.5894(5) 0.081(3) Uani 1 1 d . .
H12 H 0.8193 0.8308 0.5927 0.098 Uiso 1 1 calc R U
C13 C 0.9176(5) 0.8444(4) 0.5576(4) 0.072(2) Uani 1 1 d . .
C14 C 0.9106(6) 0.7858(4) 0.5326(5) 0.083(3) Uani 1 1 d . .
H14A H 0.8723 0.7607 0.5426 0.099 Uiso 1 1 calc R U
C15 C 0.9561(6) 0.7639(4) 0.4950(5) 0.084(3) Uani 1 1 d . .
C16 C 1.0161(5) 0.8008(3) 0.4840(5) 0.074(2) Uani 1 1 d . .
H16 H 1.0506 0.7860 0.4604 0.088 Uiso 1 1 calc R U
C0AA C 1.0261(4) 0.8594(3) 0.5072(4) 0.0593(18) Uani 1 1 d . .
C18 C 0.9772(4) 0.8816(3) 0.5461(3) 0.0557(17) Uani 1 1 d . .
C19 C 1.0833(4) 0.8966(3) 0.4848(3) 0.0559(17) Uani 1 1 d . .
H19 H 1.1093 0.8786 0.4564 0.067 Uiso 1 1 calc R U
C20 C 1.0788(10) 1.2655(5) 0.7466(7) 0.144(5) Uani 1 1 d . .
H20A H 1.1159 1.2609 0.7875 0.216 Uiso 1 1 calc R U
H20B H 1.0309 1.2839 0.7524 0.216 Uiso 1 1 calc R U
H20C H 1.1021 1.2903 0.7194 0.216 Uiso 1 1 calc R U
C21 C 0.9464(7) 0.7017(4) 0.4721(7) 0.121(5) Uani 1 1 d . .
H21A H 0.9030 0.6994 0.4346 0.181 Uiso 1 1 calc R U
H21B H 0.9353 0.6764 0.5051 0.181 Uiso 1 1 calc R U
H21C H 0.9945 0.6884 0.4615 0.181 Uiso 1 1 calc R U
C82 C 1.0217(8) 0.9437(7) 0.7625(4) 0.141(5) Uani 1 1 d D .
H82A H 0.9798 0.9400 0.7846 0.212 Uiso 1 1 calc R U
H82B H 1.0416 0.9842 0.7665 0.212 Uiso 1 1 calc R U
H82C H 1.0641 0.9165 0.7811 0.212 Uiso 1 1 calc R U
C83 C 1.2136(11) 0.8960(8) 0.6447(10) 0.219(8) Uani 1 1 d D U
H83A H 1.2396 0.9091 0.6123 0.329 Uiso 1 1 calc R U
H83B H 1.1836 0.8602 0.6304 0.329 Uiso 1 1 calc R U
H83C H 1.2529 0.8877 0.6837 0.329 Uiso 1 1 calc R U
Dy1 Dy 0.27212(2) 0.80938(2) 0.18331(2) 0.05676(13) Uani 1 1 d . .
O5 O 0.2233(3) 0.8076(3) 0.2755(2) 0.0655(13) Uani 1 1 d . .
O6 O 0.3639(3) 0.8629(3) 0.2672(2) 0.0722(15) Uani 1 1 d . .
O7 O 0.3288(3) 0.7231(3) 0.2368(3) 0.0697(14) Uani 1 1 d . .
O8 O 0.3979(3) 0.7938(3) 0.1611(2) 0.0749(16) Uani 1 1 d . .
O9 O 0.1728(3) 0.7350(3) 0.1567(3) 0.0720(15) Uani 1 1 d . .
O10 O 0.2447(3) 0.7918(3) 0.0717(2) 0.0683(14) Uani 1 1 d . .
O11 O 0.1547(3) 0.8664(2) 0.1602(2) 0.0654(13) Uani 1 1 d . .
O12 O 0.2972(3) 0.9010(2) 0.1390(2) 0.0676(14) Uani 1 1 d . .
C22 C 0.1630(7) 0.7237(6) 0.3443(6) 0.112(3) Uani 1 1 d . U
H22 H 0.1469 0.7227 0.2997 0.134 Uiso 1 1 calc R U
C23 C 0.1289(8) 0.6839(7) 0.3809(8) 0.136(3) Uani 1 1 d . U
H23 H 0.0911 0.6559 0.3610 0.163 Uiso 1 1 calc R U
C24 C 0.1516(9) 0.6872(7) 0.4444(8) 0.139(4) Uani 1 1 d . U
H24 H 0.1286 0.6606 0.4680 0.167 Uiso 1 1 calc R U
C25 C 0.2030(9) 0.7244(8) 0.4755(7) 0.143(3) Uani 1 1 d . U
H25 H 0.2173 0.7242 0.5201 0.172 Uiso 1 1 calc R U
C26 C 0.2375(7) 0.7661(6) 0.4400(6) 0.121(3) Uani 1 1 d . U
H26 H 0.2725 0.7953 0.4615 0.146 Uiso 1 1 calc R U
C27 C 0.2195(6) 0.7636(5) 0.3741(5) 0.096(3) Uani 1 1 d . U
C28 C 0.2592(5) 0.8021(4) 0.3335(4) 0.067(2) Uani 1 1 d . .
C29 C 0.3334(5) 0.8259(4) 0.3617(4) 0.074(2) Uani 1 1 d . .
H29 H 0.3535 0.8207 0.4057 0.089 Uiso 1 1 calc R U
C30 C 0.3801(5) 0.8579(4) 0.3271(4) 0.065(2) Uani 1 1 d . .
C31 C 0.4557(5) 0.8855(4) 0.3629(4) 0.069(2) Uani 1 1 d . .
C32 C 0.4667(6) 0.9045(5) 0.4260(5) 0.102(3) Uani 1 1 d . .
H32 H 0.4258 0.8994 0.4469 0.122 Uiso 1 1 calc R U
C33 C 0.5382(8) 0.9311(7) 0.4588(6) 0.128(4) Uani 1 1 d . .
H33 H 0.5440 0.9444 0.5008 0.153 Uiso 1 1 calc R U
C34 C 0.5984(8) 0.9376(6) 0.4301(8) 0.120(4) Uani 1 1 d . .
H34 H 0.6461 0.9550 0.4521 0.144 Uiso 1 1 calc R U
C35 C 0.5893(6) 0.9188(5) 0.3694(7) 0.104(3) Uani 1 1 d . .
H35 H 0.6311 0.9243 0.3496 0.125 Uiso 1 1 calc R U
C36 C 0.5189(6) 0.8910(5) 0.3343(5) 0.088(3) Uani 1 1 d . .
H36 H 0.5150 0.8768 0.2929 0.106 Uiso 1 1 calc R U
C37 C 0.3433(5) 0.6486(4) 0.3399(4) 0.080(2) Uani 1 1 d . .
H37 H 0.2962 0.6463 0.3080 0.096 Uiso 1 1 calc R U
C38 C 0.3480(7) 0.6227(5) 0.3986(5) 0.099(3) Uani 1 1 d . .
H38 H 0.3034 0.6033 0.4061 0.118 Uiso 1 1 calc R U
C39 C 0.4156(7) 0.6243(5) 0.4462(5) 0.098(3) Uani 1 1 d . .
H39 H 0.4177 0.6070 0.4860 0.118 Uiso 1 1 calc R U
C40 C 0.4805(6) 0.6522(5) 0.4340(4) 0.090(3) Uani 1 1 d . .
H40 H 0.5275 0.6532 0.4662 0.108 Uiso 1 1 calc R U
C41 C 0.4794(6) 0.6789(4) 0.3761(4) 0.077(2) Uani 1 1 d . .
H41 H 0.5250 0.6971 0.3691 0.092 Uiso 1 1 calc R U
C42 C 0.4092(5) 0.6784(3) 0.3284(4) 0.0605(19) Uani 1 1 d . .
C43 C 0.4002(5) 0.7117(4) 0.2657(4) 0.065(2) Uani 1 1 d . .
C44 C 0.4656(5) 0.7286(4) 0.2444(4) 0.080(3) Uani 1 1 d . .
H44 H 0.5151 0.7128 0.2648 0.096 Uiso 1 1 calc R U
C45 C 0.4611(5) 0.7691(4) 0.1923(4) 0.074(2) Uani 1 1 d . .
C46 C 0.5359(5) 0.7827(4) 0.1730(3) 0.069(2) Uani 1 1 d . .
C47 C 0.5950(5) 0.7411(5) 0.1730(4) 0.088(3) Uani 1 1 d . .
H47 H 0.5884 0.7014 0.1839 0.106 Uiso 1 1 calc R U
C48 C 0.6648(6) 0.7590(7) 0.1564(5) 0.108(4) Uani 1 1 d . .
H48 H 0.7039 0.7306 0.1551 0.130 Uiso 1 1 calc R U
C49 C 0.6766(8) 0.8174(7) 0.1421(6) 0.121(4) Uani 1 1 d . .
H49 H 0.7234 0.8295 0.1317 0.145 Uiso 1 1 calc R U
C50 C 0.6188(8) 0.8568(7) 0.1435(7) 0.145(6) Uani 1 1 d . .
H50 H 0.6266 0.8968 0.1342 0.174 Uiso 1 1 calc R U
C51 C 0.5489(6) 0.8413(6) 0.1578(5) 0.106(4) Uani 1 1 d . .
H51 H 0.5100 0.8702 0.1573 0.127 Uiso 1 1 calc R U
C52 C 0.0717(9) 0.6360(5) 0.1618(6) 0.119(4) Uani 1 1 d . .
H52 H 0.1223 0.6334 0.1892 0.143 Uiso 1 1 calc R U
C53 C 0.0108(13) 0.5964(8) 0.1692(9) 0.157(6) Uani 1 1 d . .
H53 H 0.0207 0.5658 0.1995 0.188 Uiso 1 1 calc R U
C54 C -0.0659(14) 0.6052(10) 0.1285(10) 0.175(8) Uani 1 1 d . .
H54 H -0.1074 0.5806 0.1339 0.210 Uiso 1 1 calc R U
C55 C -0.0810(11) 0.6463(10) 0.0838(8) 0.180(8) Uani 1 1 d . .
H55 H -0.1321 0.6493 0.0573 0.216 Uiso 1 1 calc R U
C56 C -0.0213(8) 0.6866(7) 0.0746(6) 0.133(5) Uani 1 1 d . .
H56 H -0.0329 0.7169 0.0440 0.160 Uiso 1 1 calc R U
C57 C 0.0554(7) 0.6791(5) 0.1131(5) 0.089(3) Uani 1 1 d . .
C58 C 0.1241(5) 0.7185(3) 0.1060(4) 0.067(2) Uani 1 1 d . .
C59 C 0.1295(6) 0.7331(4) 0.0442(4) 0.074(2) Uani 1 1 d . .
H59 H 0.0897 0.7191 0.0101 0.089 Uiso 1 1 calc R U
C60 C 0.1891(5) 0.7665(3) 0.0303(3) 0.0597(18) Uani 1 1 d . .
C61 C 0.1936(5) 0.7771(4) -0.0379(3) 0.067(2) Uani 1 1 d . .
C62 C 0.1725(6) 0.7313(4) -0.0837(4) 0.080(2) Uani 1 1 d . .
H62 H 0.1559 0.6940 -0.0724 0.095 Uiso 1 1 calc R U
C63 C 0.1769(6) 0.7428(6) -0.1469(4) 0.099(3) Uani 1 1 d . .
H63 H 0.1618 0.7135 -0.1784 0.118 Uiso 1 1 calc R U
C64 C 0.2041(6) 0.7984(6) -0.1625(5) 0.101(4) Uani 1 1 d . .
H64 H 0.2073 0.8062 -0.2044 0.122 Uiso 1 1 calc R U
C65 C 0.2258(7) 0.8407(6) -0.1170(4) 0.100(3) Uani 1 1 d . .
H65 H 0.2462 0.8771 -0.1272 0.119 Uiso 1 1 calc R U
C66 C 0.2183(6) 0.8310(5) -0.0558(4) 0.082(3) Uani 1 1 d . .
H66 H 0.2303 0.8619 -0.0259 0.098 Uiso 1 1 calc R U
C67 C -0.0077(5) 0.8801(6) 0.1290(4) 0.103(4) Uani 1 1 d . .
H67 H 0.0114 0.8415 0.1402 0.123 Uiso 1 1 calc R U
C68 C -0.0857(6) 0.8952(9) 0.1272(6) 0.141(6) Uani 1 1 d . .
H68 H -0.1190 0.8666 0.1387 0.170 Uiso 1 1 calc R U
C69 C -0.1151(7) 0.9511(10) 0.1091(6) 0.149(7) Uani 1 1 d . .
H69 H -0.1678 0.9602 0.1082 0.179 Uiso 1 1 calc R U
C70 C -0.0676(7) 0.9935(7) 0.0926(5) 0.125(5) Uani 1 1 d . .
H70 H -0.0872 1.0318 0.0805 0.150 Uiso 1 1 calc R U
C71 C 0.0123(5) 0.9785(5) 0.0939(4) 0.088(3) Uani 1 1 d . .
H71 H 0.0450 1.0068 0.0811 0.106 Uiso 1 1 calc R U
C72 C 0.0415(4) 0.9240(4) 0.1135(3) 0.065(2) Uani 1 1 d . .
C73 C 0.1280(4) 0.9077(4) 0.1200(3) 0.0575(18) Uani 1 1 d . .
C74 C 0.1730(4) 0.9377(4) 0.0840(3) 0.0591(18) Uani 1 1 d . .
H74 H 0.1469 0.9630 0.0511 0.071 Uiso 1 1 calc R U
C75 C 0.2540(4) 0.9314(3) 0.0948(3) 0.0580(18) Uani 1 1 d . .
C76 C 0.2989(4) 0.9620(3) 0.0513(3) 0.0544(17) Uani 1 1 d . .
C77 C 0.2743(5) 1.0140(4) 0.0179(4) 0.071(2) Uani 1 1 d . .
H77 H 0.2282 1.0331 0.0227 0.085 Uiso 1 1 calc R U
C78 C 0.3168(6) 1.0381(4) -0.0222(5) 0.087(3) Uani 1 1 d . .
H78 H 0.2997 1.0737 -0.0439 0.105 Uiso 1 1 calc R U
C79 C 0.3834(6) 1.0106(5) -0.0306(5) 0.091(3) Uani 1 1 d . .
H79 H 0.4121 1.0275 -0.0577 0.110 Uiso 1 1 calc R U
C80 C 0.4091(6) 0.9571(5) 0.0013(5) 0.091(3) Uani 1 1 d . .
H80 H 0.4537 0.9371 -0.0053 0.109 Uiso 1 1 calc R U
C81 C 0.3669(5) 0.9347(4) 0.0425(4) 0.069(2) Uani 1 1 d . .
H81 H 0.3848 0.8998 0.0653 0.083 Uiso 1 1 calc R U
O15 O 0.9266(6) 0.5086(4) 0.2965(6) 0.157(4) Uani 1 1 d D U
H15 H 0.9652 0.4862 0.3069 0.236 Uiso 1 1 calc R U
C84 C 0.9436(10) 0.5636(5) 0.3297(8) 0.162(5) Uani 1 1 d D U
H84A H 0.9973 0.5631 0.3554 0.243 Uiso 1 1 calc R U
H84B H 0.9075 0.5692 0.3570 0.243 Uiso 1 1 calc R U
H84C H 0.9374 0.5960 0.2994 0.243 Uiso 1 1 calc R U
O16 O 0.4283(6) 0.9708(4) 0.2109(5) 0.143(3) Uani 1 1 d D U
H16A H 0.4254 0.9456 0.2381 0.214 Uiso 1 1 d R U
C85 C 0.3630(12) 1.0131(10) 0.2036(13) 0.269(11) Uani 1 1 d D U
H85A H 0.3158 0.9922 0.2074 0.403 Uiso 1 1 d R U
H85B H 0.3537 1.0318 0.1622 0.403 Uiso 1 1 d R U
H85C H 0.3762 1.0433 0.2365 0.403 Uiso 1 1 d R U
C86 C 0.2319(11) 0.0314(14) 0.7795(8) 0.256(9) Uani 1 1 d D U
H86A H 0.2099 0.0712 0.7742 0.385 Uiso 1 1 calc R U
H86B H 0.2667 0.0276 0.8216 0.385 Uiso 1 1 calc R U
H86C H 0.1895 0.0026 0.7746 0.385 Uiso 1 1 calc R U
O17 O 0.2755(7) 0.0208(9) 0.7325(6) 0.244(7) Uani 1 1 d D U
H17 H 0.3042 0.0469 0.7233 0.367 Uiso 1 1 d DR U
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'
Cu Cu 0.3201 1.2651 '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'
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
N1 Cu1 O3 171.0(2) . .
N1 Cu1 N4 98.2(3) . .
O3 Cu1 N4 90.1(2) . .
N1 Cu1 O2 90.5(2) . .
O3 Cu1 O2 80.7(2) . .
N4 Cu1 O2 167.0(2) . .
N2 Ni1 N3 98.8(3) . .
N2 Ni1 O3 168.8(3) . .
N3 Ni1 O3 92.3(3) . .
N2 Ni1 O2 91.7(3) . .
N3 Ni1 O2 167.9(3) . .
O3 Ni1 O2 77.0(2) . .
N2 Ni1 O4 92.2(3) . 3_776
N3 Ni1 O4 91.6(3) . 3_776
O3 Ni1 O4 89.3(2) . 3_776
O2 Ni1 O4 94.0(2) . 3_776
N2 Ni1 O13 95.5(3) . .
N3 Ni1 O13 84.3(3) . .
O3 Ni1 O13 83.8(2) . .
O2 Ni1 O13 88.8(2) . .
O4 Ni1 O13 171.8(2) 3_776 .
N1 O1 H1 109.4 . .
C7 O2 Cu1 130.2(5) . .
C7 O2 Ni1 128.7(5) . .
Cu1 O2 Ni1 100.5(2) . .
C18 O3 Cu1 130.0(4) . .
C18 O3 Ni1 128.2(4) . .
Cu1 O3 Ni1 101.4(2) . .
N4 O4 Ni1 113.1(4) . 3_776
C82 O13 Ni1 131.5(8) . .
C82 O13 H13 119.4 . .
Ni1 O13 H13 104.5 . .
C83 O14 H14 109.2 . .
C1 N1 O1 111.9(7) . .
C1 N1 Cu1 128.2(6) . .
O1 N1 Cu1 119.7(5) . .
C8 N2 C9 117.6(8) . .
C8 N2 Ni1 124.5(6) . .
C9 N2 Ni1 117.9(7) . .
C12 N3 C11 115.3(8) . .
C12 N3 Ni1 123.2(6) . .
C11 N3 Ni1 121.4(7) . .
C19 N4 O4 115.7(6) . .
C19 N4 Cu1 125.4(5) . .
O4 N4 Cu1 118.9(4) . .
N1 C1 C2 124.9(8) . .
N1 C1 H1A 117.5 . .
C2 C1 H1A 117.5 . .
C7 C2 C3 120.5(9) . .
C7 C2 C1 124.1(8) . .
C3 C2 C1 115.3(9) . .
C4 C3 C2 122.0(11) . .
C4 C3 H3 119.0 . .
C2 C3 H3 119.0 . .
C5 C4 C3 116.4(9) . .
C5 C4 C20 125.2(11) . .
C3 C4 C20 118.3(12) . .
C4 C5 C6 124.4(9) . .
C4 C5 H5 117.8 . .
C6 C5 H5 117.8 . .
C5 C6 C8 115.8(9) . .
C5 C6 C7 119.3(9) . .
C8 C6 C7 124.9(8) . .
O2 C7 C2 121.7(7) . .
O2 C7 C6 121.1(8) . .
C2 C7 C6 117.2(8) . .
N2 C8 C6 128.9(8) . .
N2 C8 H8 115.6 . .
C6 C8 H8 115.6 . .
C10 C9 N2 113.5(10) . .
C10 C9 H9A 108.9 . .
N2 C9 H9A 108.9 . .
C10 C9 H9B 108.9 . .
N2 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
C9 C10 C11 114.6(13) . .
C9 C10 H10A 108.6 . .
C11 C10 H10A 108.6 . .
C9 C10 H10B 108.6 . .
C11 C10 H10B 108.6 . .
H10A C10 H10B 107.6 . .
N3 C11 C10 112.5(10) . .
N3 C11 H11A 109.1 . .
C10 C11 H11A 109.1 . .
N3 C11 H11B 109.1 . .
C10 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
N3 C12 C13 127.3(8) . .
N3 C12 H12 116.3 . .
C13 C12 H12 116.3 . .
C18 C13 C14 119.0(7) . .
C18 C13 C12 126.8(8) . .
C14 C13 C12 114.1(8) . .
C15 C14 C13 123.8(8) . .
C15 C14 H14A 118.1 . .
C13 C14 H14A 118.1 . .
C14 C15 C16 117.1(9) . .
C14 C15 C21 120.4(9) . .
C16 C15 C21 122.2(9) . .
C15 C16 C0AA 121.8(8) . .
C15 C16 H16 119.1 . .
C0AA C16 H16 119.1 . .
C16 C0AA C18 119.9(7) . .
C16 C0AA C19 116.7(7) . .
C18 C0AA C19 123.1(7) . .
O3 C18 C13 121.5(7) . .
O3 C18 C0AA 120.3(6) . .
C13 C18 C0AA 118.2(7) . .
N4 C19 C0AA 127.0(7) . .
N4 C19 H19 116.5 . .
C0AA C19 H19 116.5 . .
C4 C20 H20A 109.5 . .
C4 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C4 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C15 C21 H21A 109.5 . .
C15 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C15 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O13 C82 H82A 109.5 . .
O13 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
O13 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
O14 C83 H83A 109.5 . .
O14 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
O14 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
O7 Dy1 O5 76.33(18) . .
O7 Dy1 O12 145.42(18) . .
O5 Dy1 O12 120.08(19) . .
O7 Dy1 O11 142.32(18) . .
O5 Dy1 O11 73.52(17) . .
O12 Dy1 O11 71.15(17) . .
O7 Dy1 O9 74.67(19) . .
O5 Dy1 O9 78.56(19) . .
O12 Dy1 O9 135.39(17) . .
O11 Dy1 O9 77.6(2) . .
O7 Dy1 O10 108.7(2) . .
O5 Dy1 O10 146.46(19) . .
O12 Dy1 O10 75.11(19) . .
O11 Dy1 O10 85.59(18) . .
O9 Dy1 O10 71.40(19) . .
O7 Dy1 O8 71.33(18) . .
O5 Dy1 O8 135.14(17) . .
O12 Dy1 O8 77.00(19) . .
O11 Dy1 O8 146.02(17) . .
O9 Dy1 O8 120.1(2) . .
O10 Dy1 O8 74.93(19) . .
O7 Dy1 O6 85.2(2) . .
O5 Dy1 O6 71.46(18) . .
O12 Dy1 O6 73.63(18) . .
O11 Dy1 O6 105.69(19) . .
O9 Dy1 O6 147.11(17) . .
O10 Dy1 O6 140.87(18) . .
O8 Dy1 O6 75.6(2) . .
C28 O5 Dy1 130.5(5) . .
C30 O6 Dy1 131.8(5) . .
C43 O7 Dy1 130.7(5) . .
C45 O8 Dy1 132.7(4) . .
C58 O9 Dy1 135.4(5) . .
C60 O10 Dy1 135.6(5) . .
C73 O11 Dy1 133.7(4) . .
C75 O12 Dy1 130.1(5) . .
C27 C22 C23 120.0(13) . .
C27 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C24 C23 C22 118.7(15) . .
C24 C23 H23 120.7 . .
C22 C23 H23 120.7 . .
C25 C24 C23 124.6(14) . .
C25 C24 H24 117.7 . .
C23 C24 H24 117.7 . .
C24 C25 C26 118.3(15) . .
C24 C25 H25 120.8 . .
C26 C25 H25 120.8 . .
C27 C26 C25 120.2(14) . .
C27 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
C22 C27 C26 118.0(10) . .
C22 C27 C28 118.5(10) . .
C26 C27 C28 123.5(11) . .
O5 C28 C29 125.5(7) . .
O5 C28 C27 116.4(8) . .
C29 C28 C27 118.0(8) . .
C28 C29 C30 123.2(7) . .
C28 C29 H29 118.4 . .
C30 C29 H29 118.4 . .
O6 C30 C29 124.7(8) . .
O6 C30 C31 116.6(7) . .
C29 C30 C31 118.7(7) . .
C36 C31 C32 118.0(9) . .
C36 C31 C30 120.0(8) . .
C32 C31 C30 122.0(8) . .
C31 C32 C33 121.1(11) . .
C31 C32 H32 119.5 . .
C33 C32 H32 119.5 . .
C34 C33 C32 120.4(12) . .
C34 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
C33 C34 C35 119.5(12) . .
C33 C34 H34 120.3 . .
C35 C34 H34 120.3 . .
C34 C35 C36 122.6(11) . .
C34 C35 H35 118.7 . .
C36 C35 H35 118.7 . .
C31 C36 C35 118.4(10) . .
C31 C36 H36 120.8 . .
C35 C36 H36 120.8 . .
C38 C37 C42 119.6(9) . .
C38 C37 H37 120.2 . .
C42 C37 H37 120.2 . .
C39 C38 C37 122.1(10) . .
C39 C38 H38 119.0 . .
C37 C38 H38 119.0 . .
C38 C39 C40 118.0(8) . .
C38 C39 H39 121.0 . .
C40 C39 H39 121.0 . .
C39 C40 C41 122.6(9) . .
C39 C40 H40 118.7 . .
C41 C40 H40 118.7 . .
C40 C41 C42 118.9(9) . .
C40 C41 H41 120.5 . .
C42 C41 H41 120.5 . .
C41 C42 C37 118.7(7) . .
C41 C42 C43 122.6(7) . .
C37 C42 C43 118.6(7) . .
O7 C43 C44 124.5(7) . .
O7 C43 C42 114.5(7) . .
C44 C43 C42 121.0(7) . .
C43 C44 C45 122.8(7) . .
C43 C44 H44 118.6 . .
C45 C44 H44 118.6 . .
O8 C45 C44 124.7(7) . .
O8 C45 C46 117.7(7) . .
C44 C45 C46 117.5(7) . .
C51 C46 C47 118.2(8) . .
C51 C46 C45 117.6(8) . .
C47 C46 C45 124.1(8) . .
C46 C47 C48 119.7(10) . .
C46 C47 H47 120.1 . .
C48 C47 H47 120.1 . .
C49 C48 C47 120.9(10) . .
C49 C48 H48 119.5 . .
C47 C48 H48 119.5 . .
C50 C49 C48 117.9(10) . .
C50 C49 H49 121.0 . .
C48 C49 H49 121.0 . .
C49 C50 C51 123.2(13) . .
C49 C50 H50 118.4 . .
C51 C50 H50 118.4 . .
C50 C51 C46 119.9(11) . .
C50 C51 H51 120.0 . .
C46 C51 H51 120.0 . .
C57 C52 C53 119.4(15) . .
C57 C52 H52 120.3 . .
C53 C52 H52 120.3 . .
C52 C53 C54 117.4(15) . .
C52 C53 H53 121.3 . .
C54 C53 H53 121.3 . .
C55 C54 C53 122.8(18) . .
C55 C54 H54 118.6 . .
C53 C54 H54 118.6 . .
C54 C55 C56 121.5(19) . .
C54 C55 H55 119.2 . .
C56 C55 H55 119.2 . .
C57 C56 C55 117.6(14) . .
C57 C56 H56 121.2 . .
C55 C56 H56 121.2 . .
C56 C57 C52 121.2(11) . .
C56 C57 C58 122.0(10) . .
C52 C57 C58 116.8(11) . .
O9 C58 C59 124.7(8) . .
O9 C58 C57 117.5(7) . .
C59 C58 C57 117.8(8) . .
C60 C59 C58 124.5(8) . .
C60 C59 H59 117.7 . .
C58 C59 H59 117.7 . .
O10 C60 C59 125.0(7) . .
O10 C60 C61 113.7(7) . .
C59 C60 C61 121.4(7) . .
C66 C61 C62 119.4(7) . .
C66 C61 C60 120.6(8) . .
C62 C61 C60 120.1(8) . .
C63 C62 C61 118.6(10) . .
C63 C62 H62 120.7 . .
C61 C62 H62 120.7 . .
C64 C63 C62 119.7(10) . .
C64 C63 H63 120.2 . .
C62 C63 H63 120.2 . .
C65 C64 C63 120.1(9) . .
C65 C64 H64 120.0 . .
C63 C64 H64 120.0 . .
C64 C65 C66 120.7(10) . .
C64 C65 H65 119.6 . .
C66 C65 H65 119.6 . .
C61 C66 C65 121.4(9) . .
C61 C66 H66 119.3 . .
C65 C66 H66 119.3 . .
C68 C67 C72 118.2(12) . .
C68 C67 H67 120.9 . .
C72 C67 H67 120.9 . .
C69 C68 C67 121.5(13) . .
C69 C68 H68 119.3 . .
C67 C68 H68 119.3 . .
C70 C69 C68 120.2(11) . .
C70 C69 H69 119.9 . .
C68 C69 H69 119.9 . .
C69 C70 C71 118.8(13) . .
C69 C70 H70 120.6 . .
C71 C70 H70 120.6 . .
C72 C71 C70 120.7(12) . .
C72 C71 H71 119.7 . .
C70 C71 H71 119.7 . .
C71 C72 C67 120.4(8) . .
C71 C72 C73 122.2(8) . .
C67 C72 C73 117.3(8) . .
O11 C73 C74 124.3(6) . .
O11 C73 C72 115.2(6) . .
C74 C73 C72 120.5(7) . .
C75 C74 C73 122.9(7) . .
C75 C74 H74 118.5 . .
C73 C74 H74 118.5 . .
O12 C75 C74 125.4(7) . .
O12 C75 C76 114.2(6) . .
C74 C75 C76 120.4(6) . .
C77 C76 C81 118.0(7) . .
C77 C76 C75 124.1(7) . .
C81 C76 C75 117.9(7) . .
C78 C77 C76 120.7(8) . .
C78 C77 H77 119.6 . .
C76 C77 H77 119.6 . .
C79 C78 C77 120.7(8) . .
C79 C78 H78 119.7 . .
C77 C78 H78 119.7 . .
C78 C79 C80 120.1(9) . .
C78 C79 H79 119.9 . .
C80 C79 H79 119.9 . .
C81 C80 C79 118.2(9) . .
C81 C80 H80 120.9 . .
C79 C80 H80 120.9 . .
C80 C81 C76 122.2(8) . .
C80 C81 H81 118.9 . .
C76 C81 H81 118.9 . .
C84 O15 H15 109.5 . .
O15 C84 H84A 109.5 . .
O15 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
O15 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C85 O16 H16A 109.9 . .
O16 C85 H85A 109.4 . .
O16 C85 H85B 109.4 . .
H85A C85 H85B 109.5 . .
O16 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
O17 C86 H86A 109.5 . .
O17 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
O17 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C86 O17 H17 120.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.932(7) .
Cu1 O3 1.945(5) .
Cu1 N4 1.952(6) .
Cu1 O2 1.953(5) .
Ni1 N2 1.998(7) .
Ni1 N3 2.003(8) .
Ni1 O3 2.017(5) .
Ni1 O2 2.034(5) .
Ni1 O4 2.119(5) 3_776
Ni1 O13 2.152(6) .
O1 N1 1.398(8) .
O1 H1 0.8203 .
O2 C7 1.323(9) .
O3 C18 1.332(8) .
O4 N4 1.371(7) .
O4 Ni1 2.119(5) 3_776
O13 C82 1.365(8) .
O13 H13 0.8495 .
O14 C83 1.413(9) .
O14 H14 0.8495 .
N1 C1 1.291(10) .
N2 C8 1.283(12) .
N2 C9 1.505(12) .
N3 C12 1.306(11) .
N3 C11 1.478(11) .
N4 C19 1.272(9) .
C1 C2 1.448(12) .
C1 H1A 0.9300 .
C2 C7 1.396(12) .
C2 C3 1.407(12) .
C3 C4 1.403(15) .
C3 H3 0.9300 .
C4 C5 1.366(15) .
C4 C20 1.512(14) .
C5 C6 1.380(12) .
C5 H5 0.9300 .
C6 C8 1.442(13) .
C6 C7 1.443(11) .
C8 H8 0.9300 .
C9 C10 1.459(18) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.480(17) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.452(11) .
C12 H12 0.9300 .
C13 C18 1.390(10) .
C13 C14 1.405(12) .
C14 C15 1.348(12) .
C14 H14A 0.9300 .
C15 C16 1.388(12) .
C15 C21 1.466(13) .
C16 C0AA 1.392(11) .
C16 H16 0.9300 .
C0AA C18 1.413(10) .
C0AA C19 1.457(10) .
C19 H19 0.9300 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C82 H82A 0.9600 .
C82 H82B 0.9600 .
C82 H82C 0.9600 .
C83 H83A 0.9600 .
C83 H83B 0.9600 .
C83 H83C 0.9600 .
Dy1 O7 2.328(5) .
Dy1 O5 2.330(5) .
Dy1 O12 2.334(5) .
Dy1 O11 2.344(5) .
Dy1 O9 2.354(6) .
Dy1 O10 2.359(5) .
Dy1 O8 2.361(5) .
Dy1 O6 2.409(6) .
O5 C28 1.255(9) .
O6 C30 1.251(8) .
O7 C43 1.266(9) .
O8 C45 1.263(9) .
O9 C58 1.260(10) .
O10 C60 1.273(9) .
O11 C73 1.268(8) .
O12 C75 1.256(8) .
C22 C27 1.360(16) .
C22 C23 1.403(16) .
C22 H22 0.9300 .
C23 C24 1.33(2) .
C23 H23 0.9300 .
C24 C25 1.28(2) .
C24 H24 0.9300 .
C25 C26 1.420(16) .
C25 H25 0.9300 .
C26 C27 1.375(15) .
C26 H26 0.9300 .
C27 C28 1.501(12) .
C28 C29 1.386(12) .
C29 C30 1.415(11) .
C29 H29 0.9300 .
C30 C31 1.480(11) .
C31 C36 1.382(12) .
C31 C32 1.387(13) .
C32 C33 1.399(16) .
C32 H32 0.9300 .
C33 C34 1.337(17) .
C33 H33 0.9300 .
C34 C35 1.343(16) .
C34 H34 0.9300 .
C35 C36 1.410(15) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C38 1.370(12) .
C37 C42 1.393(11) .
C37 H37 0.9300 .
C38 C39 1.354(14) .
C38 H38 0.9300 .
C39 C40 1.362(14) .
C39 H39 0.9300 .
C40 C41 1.373(12) .
C40 H40 0.9300 .
C41 C42 1.387(11) .
C41 H41 0.9300 .
C42 C43 1.509(10) .
C43 C44 1.372(11) .
C44 C45 1.424(10) .
C44 H44 0.9300 .
C45 C46 1.481(11) .
C46 C51 1.376(14) .
C46 C47 1.378(11) .
C47 C48 1.397(13) .
C47 H47 0.9300 .
C48 C49 1.363(17) .
C48 H48 0.9300 .
C49 C50 1.336(17) .
C49 H49 0.9300 .
C50 C51 1.361(15) .
C50 H50 0.9300 .
C51 H51 0.9300 .
C52 C57 1.397(15) .
C52 C53 1.411(19) .
C52 H52 0.9300 .
C53 C54 1.41(2) .
C53 H53 0.9300 .
C54 C55 1.31(2) .
C54 H54 0.9300 .
C55 C56 1.416(18) .
C55 H55 0.9300 .
C56 C57 1.392(16) .
C56 H56 0.9300 .
C57 C58 1.513(13) .
C58 C59 1.390(11) .
C59 C60 1.361(11) .
C59 H59 0.9300 .
C60 C61 1.504(10) .
C61 C66 1.359(12) .
C61 C62 1.403(12) .
C62 C63 1.400(12) .
C62 H62 0.9300 .
C63 C64 1.392(15) .
C63 H63 0.9300 .
C64 C65 1.344(15) .
C64 H64 0.9300 .
C65 C66 1.367(12) .
C65 H65 0.9300 .
C66 H66 0.9300 .
C67 C68 1.383(14) .
C67 C72 1.387(13) .
C67 H67 0.9300 .
C68 C69 1.37(2) .
C68 H68 0.9300 .
C69 C70 1.35(2) .
C69 H69 0.9300 .
C70 C71 1.416(13) .
C70 H70 0.9300 .
C71 C72 1.343(12) .
C71 H71 0.9300 .
C72 C73 1.512(10) .
C73 C74 1.392(10) .
C74 C75 1.371(10) .
C74 H74 0.9300 .
C75 C76 1.512(10) .
C76 C77 1.374(10) .
C76 C81 1.377(10) .
C77 C78 1.368(12) .
C77 H77 0.9300 .
C78 C79 1.355(13) .
C78 H78 0.9300 .
C79 C80 1.390(13) .
C79 H79 0.9300 .
C80 C81 1.369(11) .
C80 H80 0.9300 .
C81 H81 0.9300 .
O15 C84 1.412(9) .
O15 H15 0.8200 .
C84 H84A 0.9600 .
C84 H84B 0.9600 .
C84 H84C 0.9600 .
O16 C85 1.449(10) .
O16 H16A 0.8205 .
C85 H85A 0.9601 .
C85 H85B 0.9600 .
C85 H85C 0.9598 .
C86 O17 1.416(9) .
C86 H86A 0.9600 .
C86 H86B 0.9600 .
C86 H86C 0.9600 .
O17 H17 0.8200 .
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
Ni1 O4 N4 C19 86.9(6) 3_776
Ni1 O4 N4 Cu1 -94.3(4) 3_776
O1 N1 C1 C2 -179.5(8) .
Cu1 N1 C1 C2 -4.7(13) .
N1 C1 C2 C7 -0.3(15) .
N1 C1 C2 C3 -176.5(9) .
C7 C2 C3 C4 -2.1(16) .
C1 C2 C3 C4 174.3(10) .
C2 C3 C4 C5 -0.1(16) .
C2 C3 C4 C20 -178.5(11) .
C3 C4 C5 C6 2.5(16) .
C20 C4 C5 C6 -179.3(11) .
C4 C5 C6 C8 178.4(9) .
C4 C5 C6 C7 -2.5(14) .
Cu1 O2 C7 C2 -5.9(11) .
Ni1 O2 C7 C2 -175.9(6) .
Cu1 O2 C7 C6 173.8(5) .
Ni1 O2 C7 C6 3.8(10) .
C3 C2 C7 O2 -178.3(8) .
C1 C2 C7 O2 5.6(13) .
C3 C2 C7 C6 2.0(12) .
C1 C2 C7 C6 -174.1(8) .
C5 C6 C7 O2 -179.5(7) .
C8 C6 C7 O2 -0.6(12) .
C5 C6 C7 C2 0.2(11) .
C8 C6 C7 C2 179.1(8) .
C9 N2 C8 C6 178.1(9) .
Ni1 N2 C8 C6 0.2(14) .
C5 C6 C8 N2 177.4(9) .
C7 C6 C8 N2 -1.6(15) .
C8 N2 C9 C10 148.5(11) .
Ni1 N2 C9 C10 -33.4(14) .
N2 C9 C10 C11 76.4(16) .
C12 N3 C11 C10 -158.9(11) .
Ni1 N3 C11 C10 25.1(15) .
C9 C10 C11 N3 -70.6(16) .
C11 N3 C12 C13 177.2(10) .
Ni1 N3 C12 C13 -6.9(15) .
N3 C12 C13 C18 -1.1(16) .
N3 C12 C13 C14 -176.2(10) .
C18 C13 C14 C15 -3.5(15) .
C12 C13 C14 C15 172.0(10) .
C13 C14 C15 C16 4.0(15) .
C13 C14 C15 C21 178.5(10) .
C14 C15 C16 C0AA -4.0(14) .
C21 C15 C16 C0AA -178.4(10) .
C15 C16 C0AA C18 3.6(13) .
C15 C16 C0AA C19 -171.2(8) .
Cu1 O3 C18 C13 171.4(6) .
Ni1 O3 C18 C13 0.1(10) .
Cu1 O3 C18 C0AA -11.7(10) .
Ni1 O3 C18 C0AA 176.9(5) .
C14 C13 C18 O3 179.7(8) .
C12 C13 C18 O3 4.8(13) .
C14 C13 C18 C0AA 2.8(12) .
C12 C13 C18 C0AA -172.1(8) .
C16 C0AA C18 O3 -179.9(7) .
C19 C0AA C18 O3 -5.4(11) .
C16 C0AA C18 C13 -2.9(11) .
C19 C0AA C18 C13 171.6(7) .
O4 N4 C19 C0AA -169.7(7) .
Cu1 N4 C19 C0AA 11.5(11) .
C16 C0AA C19 N4 179.9(8) .
C18 C0AA C19 N4 5.3(12) .
C27 C22 C23 C24 1.5(19) .
C22 C23 C24 C25 0(2) .
C23 C24 C25 C26 1(3) .
C24 C25 C26 C27 -4(2) .
C23 C22 C27 C26 -4.3(17) .
C23 C22 C27 C28 175.3(10) .
C25 C26 C27 C22 5.6(18) .
C25 C26 C27 C28 -174.0(11) .
Dy1 O5 C28 C29 36.5(12) .
Dy1 O5 C28 C27 -140.2(7) .
C22 C27 C28 O5 19.6(13) .
C26 C27 C28 O5 -160.8(10) .
C22 C27 C28 C29 -157.4(10) .
C26 C27 C28 C29 22.2(14) .
O5 C28 C29 C30 -3.0(14) .
C27 C28 C29 C30 173.6(8) .
Dy1 O6 C30 C29 -15.0(12) .
Dy1 O6 C30 C31 162.3(5) .
C28 C29 C30 O6 -7.4(14) .
C28 C29 C30 C31 175.3(8) .
O6 C30 C31 C36 -28.4(12) .
C29 C30 C31 C36 149.1(9) .
O6 C30 C31 C32 153.8(9) .
C29 C30 C31 C32 -28.7(13) .
C36 C31 C32 C33 3.0(16) .
C30 C31 C32 C33 -179.2(10) .
C31 C32 C33 C34 -1(2) .
C32 C33 C34 C35 1(2) .
C33 C34 C35 C36 -1(2) .
C32 C31 C36 C35 -3.6(14) .
C30 C31 C36 C35 178.6(8) .
C34 C35 C36 C31 2.9(17) .
C42 C37 C38 C39 -0.8(16) .
C37 C38 C39 C40 -0.8(18) .
C38 C39 C40 C41 0.8(18) .
C39 C40 C41 C42 1.0(16) .
C40 C41 C42 C37 -2.6(13) .
C40 C41 C42 C43 174.0(8) .
C38 C37 C42 C41 2.6(13) .
C38 C37 C42 C43 -174.2(9) .
Dy1 O7 C43 C44 -40.4(12) .
Dy1 O7 C43 C42 138.1(6) .
C41 C42 C43 O7 -158.4(8) .
C37 C42 C43 O7 18.2(11) .
C41 C42 C43 C44 20.2(13) .
C37 C42 C43 C44 -163.2(9) .
O7 C43 C44 C45 10.2(16) .
C42 C43 C44 C45 -168.2(9) .
Dy1 O8 C45 C44 18.4(15) .
Dy1 O8 C45 C46 -162.3(6) .
C43 C44 C45 O8 0.6(16) .
C43 C44 C45 C46 -178.7(9) .
O8 C45 C46 C51 41.8(13) .
C44 C45 C46 C51 -138.9(10) .
O8 C45 C46 C47 -142.0(9) .
C44 C45 C46 C47 37.3(13) .
C51 C46 C47 C48 -1.3(14) .
C45 C46 C47 C48 -177.5(9) .
C46 C47 C48 C49 2.0(17) .
C47 C48 C49 C50 -1(2) .
C48 C49 C50 C51 -1(2) .
C49 C50 C51 C46 1(2) .
C47 C46 C51 C50 -0.2(17) .
C45 C46 C51 C50 176.1(11) .
C57 C52 C53 C54 -4(2) .
C52 C53 C54 C55 3(3) .
C53 C54 C55 C56 -2(3) .
C54 C55 C56 C57 3(3) .
C55 C56 C57 C52 -4.2(19) .
C55 C56 C57 C58 178.3(12) .
C53 C52 C57 C56 4.8(18) .
C53 C52 C57 C58 -177.5(11) .
Dy1 O9 C58 C59 16.7(13) .
Dy1 O9 C58 C57 -164.1(6) .
C56 C57 C58 O9 139.8(11) .
C52 C57 C58 O9 -37.8(12) .
C56 C57 C58 C59 -41.0(14) .
C52 C57 C58 C59 141.4(9) .
O9 C58 C59 C60 1.2(14) .
C57 C58 C59 C60 -177.9(9) .
Dy1 O10 C60 C59 -9.4(12) .
Dy1 O10 C60 C61 169.8(5) .
C58 C59 C60 O10 -4.7(14) .
C58 C59 C60 C61 176.1(8) .
O10 C60 C61 C66 -36.5(11) .
C59 C60 C61 C66 142.8(9) .
O10 C60 C61 C62 143.3(8) .
C59 C60 C61 C62 -37.4(12) .
C66 C61 C62 C63 -0.6(13) .
C60 C61 C62 C63 179.7(8) .
C61 C62 C63 C64 1.8(15) .
C62 C63 C64 C65 -0.1(17) .
C63 C64 C65 C66 -2.9(18) .
C62 C61 C66 C65 -2.5(15) .
C60 C61 C66 C65 177.3(9) .
C64 C65 C66 C61 4.3(17) .
C72 C67 C68 C69 1.8(19) .
C67 C68 C69 C70 0(2) .
C68 C69 C70 C71 0(2) .
C69 C70 C71 C72 -2.4(16) .
C70 C71 C72 C67 4.1(14) .
C70 C71 C72 C73 -175.7(8) .
C68 C67 C72 C71 -3.7(14) .
C68 C67 C72 C73 176.0(9) .
Dy1 O11 C73 C74 -11.7(12) .
Dy1 O11 C73 C72 168.9(5) .
C71 C72 C73 O11 154.1(8) .
C67 C72 C73 O11 -25.6(10) .
C71 C72 C73 C74 -25.3(11) .
C67 C72 C73 C74 155.0(8) .
O11 C73 C74 C75 -9.6(12) .
C72 C73 C74 C75 169.8(7) .
Dy1 O12 C75 C74 36.8(11) .
Dy1 O12 C75 C76 -142.6(5) .
C73 C74 C75 O12 -3.3(13) .
C73 C74 C75 C76 176.1(7) .
O12 C75 C76 C77 -152.8(8) .
C74 C75 C76 C77 27.7(11) .
O12 C75 C76 C81 29.9(10) .
C74 C75 C76 C81 -149.5(8) .
C81 C76 C77 C78 -0.7(13) .
C75 C76 C77 C78 -177.9(8) .
C76 C77 C78 C79 1.0(15) .
C77 C78 C79 C80 0.5(17) .
C78 C79 C80 C81 -2.2(16) .
C79 C80 C81 C76 2.6(15) .
C77 C76 C81 C80 -1.1(13) .
C75 C76 C81 C80 176.3(8) .
