#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/65/7056535.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_7056535
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 N8 Ni2 O34 Tb2'
_chemical_formula_weight         3455.49
_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                 103.353(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.2827(6)
_cell_length_b                   21.8727(11)
_cell_length_c                   21.3196(8)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.68
_cell_measurement_theta_min      2.54
_cell_volume                     7841.3(6)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.971
_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  0.0776
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54049
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.392
_diffrn_reflns_theta_min         1.862
_exptl_absorpt_coefficient_mu    1.470
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_colour            'yellow brown'
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3548
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_refine_diff_density_max         2.337
_refine_diff_density_min         -1.969
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1002
_refine_ls_number_reflns         14015
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0514
_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)+(0.0709P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1366
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9167
_reflns_number_total             14015
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj01955f2.cif
_cod_data_source_block           2
_cod_database_code               7056535
#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   0.701
_shelx_estimated_absorpt_t_max   0.768
#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 1.07081(3) 0.50842(3) 0.06967(3) 0.03025(16) Uani 1 1 d . .
Ni1 Ni 0.91977(4) 0.52254(3) 0.12152(3) 0.03324(18) Uani 1 1 d . .
O1 O 1.2087(2) 0.44568(19) 0.0464(2) 0.0494(11) Uani 1 1 d . .
H1 H 1.1961 0.4707 0.0159 0.074 Uiso 1 1 d R U
O2 O 1.01675(19) 0.46721(17) 0.12921(17) 0.0341(9) Uani 1 1 d . .
O3 O 0.98395(19) 0.56565(16) 0.06709(17) 0.0319(8) Uani 1 1 d . .
O4 O 1.14593(19) 0.52095(16) -0.03772(17) 0.0319(8) Uani 1 1 d . .
O13 O 0.9873(4) 0.5759(2) 0.2005(2) 0.0868(18) Uani 1 1 d . .
H13 H 0.9540 0.6034 0.2045 0.130 Uiso 1 1 d R U
O14 O 1.1695(3) 0.5660(3) 0.1475(3) 0.0826(17) Uani 1 1 d . U
H14 H 1.1580 0.5839 0.1791 0.124 Uiso 1 1 calc R U
N1 N 1.1480(2) 0.4420(2) 0.0786(2) 0.0365(11) Uani 1 1 d . .
N2 N 0.8746(3) 0.4674(2) 0.1790(2) 0.0413(12) Uani 1 1 d . .
N3 N 0.8389(3) 0.5903(2) 0.1097(3) 0.0481(13) Uani 1 1 d . .
N4 N 1.0985(2) 0.55062(19) -0.0026(2) 0.0283(10) Uani 1 1 d . .
C1 C 1.1535(3) 0.3950(3) 0.1159(3) 0.0464(16) Uani 1 1 d . .
H1A H 1.1980 0.3690 0.1180 0.056 Uiso 1 1 calc R U
C2 C 1.0987(3) 0.3781(3) 0.1547(3) 0.0421(14) Uani 1 1 d . .
C3 C 1.1129(4) 0.3217(3) 0.1857(3) 0.0519(17) Uani 1 1 d . .
H3 H 1.1595 0.2996 0.1833 0.062 Uiso 1 1 calc R U
C4 C 1.0617(4) 0.2970(3) 0.2198(3) 0.0558(18) Uani 1 1 d . .
C5 C 0.9936(4) 0.3301(3) 0.2220(3) 0.0461(15) Uani 1 1 d . .
H5 H 0.9567 0.3132 0.2441 0.055 Uiso 1 1 calc R U
C6 C 0.9777(3) 0.3877(2) 0.1927(2) 0.0362(13) Uani 1 1 d . .
C7 C 1.0305(3) 0.4131(3) 0.1578(3) 0.0347(13) Uani 1 1 d . .
C8 C 0.9047(3) 0.4161(3) 0.2010(3) 0.0396(14) Uani 1 1 d . .
H8 H 0.8755 0.3936 0.2259 0.047 Uiso 1 1 calc R U
C9 C 0.8017(4) 0.4858(4) 0.1979(4) 0.066(2) Uani 1 1 d . .
H9A H 0.8158 0.5124 0.2364 0.079 Uiso 1 1 calc R U
H9B H 0.7752 0.4489 0.2100 0.079 Uiso 1 1 calc R U
C10 C 0.7444(5) 0.5191(4) 0.1455(4) 0.080(3) Uani 1 1 d . .
H10A H 0.6912 0.5184 0.1554 0.096 Uiso 1 1 calc R U
H10B H 0.7404 0.4967 0.1045 0.096 Uiso 1 1 calc R U
C11 C 0.7670(4) 0.5861(3) 0.1357(4) 0.067(2) Uani 1 1 d . .
H11A H 0.7222 0.6065 0.1056 0.081 Uiso 1 1 calc R U
H11B H 0.7765 0.6079 0.1775 0.081 Uiso 1 1 calc R U
C12 C 0.8476(4) 0.6411(3) 0.0830(3) 0.0479(16) Uani 1 1 d . .
H12 H 0.8084 0.6713 0.0841 0.057 Uiso 1 1 calc R U
C13 C 0.9102(3) 0.6592(3) 0.0508(3) 0.0412(15) Uani 1 1 d . .
C14 C 0.9004(4) 0.7179(3) 0.0224(4) 0.0566(19) Uani 1 1 d . .
H14A H 0.8588 0.7434 0.0295 0.068 Uiso 1 1 calc R U
C15 C 0.9495(4) 0.7392(3) -0.0152(4) 0.0553(18) Uani 1 1 d . .
C16 C 1.0084(4) 0.7015(3) -0.0260(3) 0.0448(15) Uani 1 1 d . .
H16 H 1.0413 0.7154 -0.0532 0.054 Uiso 1 1 calc R U
C17 C 1.0220(3) 0.6430(2) 0.0017(3) 0.0325(12) Uani 1 1 d . .
C18 C 0.9731(3) 0.6208(2) 0.0419(2) 0.0292(12) Uani 1 1 d . .
C19 C 1.0789(3) 0.6056(2) -0.0205(2) 0.0278(12) Uani 1 1 d . .
H19 H 1.1044 0.6233 -0.0511 0.033 Uiso 1 1 calc R U
C20 C 1.0779(5) 0.2354(3) 0.2534(4) 0.076(2) Uani 1 1 d . .
H20A H 1.0298 0.2101 0.2423 0.113 Uiso 1 1 calc R U
H20B H 1.0929 0.2415 0.3001 0.113 Uiso 1 1 calc R U
H20C H 1.1213 0.2148 0.2393 0.113 Uiso 1 1 calc R U
C21 C 0.9366(5) 0.8014(3) -0.0458(5) 0.102(4) Uani 1 1 d . .
H21A H 0.9662 0.8319 -0.0161 0.153 Uiso 1 1 calc R U
H21B H 0.8798 0.8113 -0.0556 0.153 Uiso 1 1 calc R U
H21C H 0.9555 0.8014 -0.0858 0.153 Uiso 1 1 calc R U
C82 C 1.0237(5) 0.5594(4) 0.2607(3) 0.077(2) Uani 1 1 d . .
H82A H 1.0384 0.5161 0.2612 0.115 Uiso 1 1 calc R U
H82B H 0.9877 0.5659 0.2895 0.115 Uiso 1 1 calc R U
H82C H 1.0717 0.5842 0.2754 0.115 Uiso 1 1 calc R U
C83 C 1.2218(6) 0.6043(5) 0.1206(6) 0.143(5) Uani 1 1 d . U
H83A H 1.2491 0.5793 0.0942 0.214 Uiso 1 1 calc R U
H83B H 1.2612 0.6234 0.1556 0.214 Uiso 1 1 calc R U
H83C H 1.1906 0.6361 0.0938 0.214 Uiso 1 1 calc R U
Tb1 Tb 0.76965(2) 0.80874(2) 0.18206(2) 0.03503(10) Uani 1 1 d . .
O5 O 0.7214(2) 0.80800(18) 0.27645(17) 0.0385(9) Uani 1 1 d . .
O6 O 0.8632(2) 0.86217(19) 0.26571(18) 0.0446(10) Uani 1 1 d . .
O7 O 0.8245(2) 0.72001(19) 0.23530(19) 0.0465(11) Uani 1 1 d . .
O8 O 0.8963(2) 0.7907(2) 0.15837(18) 0.0456(11) Uani 1 1 d . .
O9 O 0.6527(2) 0.86807(18) 0.15912(17) 0.0385(9) Uani 1 1 d . .
O10 O 0.7973(2) 0.90276(19) 0.13886(18) 0.0411(10) Uani 1 1 d . .
O11 O 0.6687(2) 0.73348(18) 0.15492(18) 0.0423(10) Uani 1 1 d . .
O12 O 0.7399(2) 0.79468(17) 0.06936(17) 0.0341(9) Uani 1 1 d . .
C22 C 0.6597(4) 0.7222(3) 0.3465(4) 0.0567(18) Uani 1 1 d . .
H22 H 0.6440 0.7201 0.3008 0.068 Uiso 1 1 calc R U
C23 C 0.6257(4) 0.6834(4) 0.3840(5) 0.080(3) Uani 1 1 d . .
H23 H 0.5871 0.6543 0.3638 0.096 Uiso 1 1 calc R U
C24 C 0.6471(5) 0.6864(5) 0.4500(6) 0.092(3) Uani 1 1 d . .
H24 H 0.6248 0.6585 0.4751 0.111 Uiso 1 1 calc R U
C25 C 0.7000(5) 0.7293(5) 0.4796(4) 0.089(3) Uani 1 1 d . .
H25 H 0.7130 0.7325 0.5253 0.107 Uiso 1 1 calc R U
C26 C 0.7351(4) 0.7684(4) 0.4428(3) 0.065(2) Uani 1 1 d . .
H26 H 0.7720 0.7983 0.4636 0.078 Uiso 1 1 calc R U
C27 C 0.7164(3) 0.7639(3) 0.3757(3) 0.0438(15) Uani 1 1 d . .
C28 C 0.7573(3) 0.8014(3) 0.3342(3) 0.0382(14) Uani 1 1 d . .
C29 C 0.8333(3) 0.8258(3) 0.3620(3) 0.0405(14) Uani 1 1 d . .
H29 H 0.8538 0.8207 0.4070 0.049 Uiso 1 1 calc R U
C30 C 0.8801(3) 0.8570(3) 0.3265(3) 0.0383(14) Uani 1 1 d . .
C31 C 0.9553(3) 0.8849(3) 0.3626(3) 0.0402(14) Uani 1 1 d . .
C32 C 0.9652(4) 0.9067(3) 0.4256(3) 0.0519(17) Uani 1 1 d . .
H32 H 0.9221 0.9043 0.4462 0.062 Uiso 1 1 calc R U
C33 C 1.0364(4) 0.9316(3) 0.4584(3) 0.0621(19) Uani 1 1 d . .
H33 H 1.0418 0.9452 0.5015 0.075 Uiso 1 1 calc R U
C34 C 1.0994(4) 0.9370(3) 0.4297(4) 0.0613(19) Uani 1 1 d . .
H34 H 1.1482 0.9545 0.4524 0.074 Uiso 1 1 calc R U
C35 C 1.0905(4) 0.9165(3) 0.3672(4) 0.0600(19) Uani 1 1 d . .
H35 H 1.1336 0.9202 0.3467 0.072 Uiso 1 1 calc R U
C36 C 1.0203(4) 0.8908(3) 0.3340(3) 0.0496(16) Uani 1 1 d . .
H36 H 1.0158 0.8768 0.2911 0.059 Uiso 1 1 calc R U
C37 C 0.8377(3) 0.6481(3) 0.3416(3) 0.0461(15) Uani 1 1 d . .
H37 H 0.7902 0.6454 0.3088 0.055 Uiso 1 1 calc R U
C38 C 0.8398(4) 0.6240(3) 0.4017(3) 0.061(2) Uani 1 1 d . .
H38 H 0.7937 0.6054 0.4103 0.074 Uiso 1 1 calc R U
C39 C 0.9083(4) 0.6270(3) 0.4488(3) 0.0562(18) Uani 1 1 d . .
H39 H 0.9099 0.6098 0.4900 0.067 Uiso 1 1 calc R U
C40 C 0.9749(4) 0.6548(3) 0.4371(3) 0.0516(17) Uani 1 1 d . .
H40 H 1.0220 0.6575 0.4704 0.062 Uiso 1 1 calc R U
C41 C 0.9732(4) 0.6788(3) 0.3768(3) 0.0434(15) Uani 1 1 d . .
H41 H 1.0195 0.6973 0.3684 0.052 Uiso 1 1 calc R U
C42 C 0.9040(3) 0.6761(3) 0.3287(3) 0.0359(13) Uani 1 1 d . .
C43 C 0.8949(3) 0.7083(3) 0.2648(3) 0.0373(14) Uani 1 1 d . .
C44 C 0.9614(3) 0.7233(3) 0.2413(3) 0.0453(16) Uani 1 1 d . .
H44 H 1.0111 0.7052 0.2609 0.054 Uiso 1 1 calc R U
C45 C 0.9576(3) 0.7643(3) 0.1893(3) 0.0422(15) Uani 1 1 d . .
C46 C 1.0343(3) 0.7801(3) 0.1720(3) 0.0406(14) Uani 1 1 d . .
C47 C 1.0936(3) 0.7378(3) 0.1706(3) 0.0526(17) Uani 1 1 d . .
H47 H 1.0849 0.6957 0.1776 0.063 Uiso 1 1 calc R U
C48 C 1.1652(4) 0.7568(4) 0.1591(3) 0.0574(19) Uani 1 1 d . .
H48 H 1.2056 0.7276 0.1584 0.069 Uiso 1 1 calc R U
C49 C 1.1786(4) 0.8171(4) 0.1488(3) 0.066(2) Uani 1 1 d . .
H49 H 1.2281 0.8297 0.1408 0.080 Uiso 1 1 calc R U
C50 C 1.1209(4) 0.8593(4) 0.1502(3) 0.068(2) Uani 1 1 d . .
H50 H 1.1309 0.9014 0.1441 0.082 Uiso 1 1 calc R U
C51 C 1.0477(4) 0.8413(3) 0.1604(3) 0.0546(18) Uani 1 1 d . .
H51 H 1.0070 0.8706 0.1595 0.066 Uiso 1 1 calc R U
C52 C 0.4911(3) 0.8843(3) 0.1287(3) 0.0522(18) Uani 1 1 d . .
H52 H 0.5099 0.8442 0.1411 0.063 Uiso 1 1 calc R U
C53 C 0.4128(4) 0.9006(4) 0.1279(3) 0.073(2) Uani 1 1 d . .
H53 H 0.3783 0.8719 0.1409 0.088 Uiso 1 1 calc R U
C54 C 0.3859(4) 0.9572(5) 0.1088(3) 0.075(3) Uani 1 1 d . .
H54 H 0.3324 0.9678 0.1082 0.090 Uiso 1 1 calc R U
C55 C 0.4348(4) 0.9995(4) 0.0904(3) 0.065(2) Uani 1 1 d . .
H55 H 0.4149 1.0390 0.0769 0.078 Uiso 1 1 calc R U
C56 C 0.5124(3) 0.9851(3) 0.0913(3) 0.0481(16) Uani 1 1 d . .
H56 H 0.5462 1.0144 0.0784 0.058 Uiso 1 1 calc R U
C57 C 0.5408(3) 0.9271(3) 0.1113(2) 0.0368(14) Uani 1 1 d . .
C58 C 0.6271(3) 0.9098(3) 0.1189(2) 0.0313(12) Uani 1 1 d . .
C59 C 0.6727(3) 0.9405(3) 0.0818(2) 0.0340(13) Uani 1 1 d . .
H59 H 0.6465 0.9667 0.0479 0.041 Uiso 1 1 calc R U
C60 C 0.7552(3) 0.9337(3) 0.0934(3) 0.0350(13) Uani 1 1 d . .
C61 C 0.8001(3) 0.9630(3) 0.0488(2) 0.0325(12) Uani 1 1 d . .
C62 C 0.7748(3) 1.0151(3) 0.0129(3) 0.0380(13) Uani 1 1 d . .
H62 H 0.7270 1.0346 0.0167 0.046 Uiso 1 1 calc R U
C63 C 0.8181(3) 1.0390(3) -0.0281(3) 0.0460(15) Uani 1 1 d . .
H63 H 0.8009 1.0758 -0.0508 0.055 Uiso 1 1 calc R U
C64 C 0.8853(4) 1.0105(3) -0.0366(3) 0.0500(17) Uani 1 1 d . .
H64 H 0.9137 1.0263 -0.0662 0.060 Uiso 1 1 calc R U
C65 C 0.9116(3) 0.9577(3) -0.0009(3) 0.0506(17) Uani 1 1 d . .
H65 H 0.9587 0.9377 -0.0055 0.061 Uiso 1 1 calc R U
C66 C 0.8688(3) 0.9346(3) 0.0412(3) 0.0416(14) Uani 1 1 d . .
H66 H 0.8868 0.8986 0.0652 0.050 Uiso 1 1 calc R U
C67 C 0.5674(5) 0.6316(3) 0.1578(4) 0.069(2) Uani 1 1 d . .
H67 H 0.6189 0.6285 0.1855 0.083 Uiso 1 1 calc R U
C68 C 0.5084(6) 0.5898(4) 0.1643(5) 0.093(3) Uani 1 1 d . .
H68 H 0.5207 0.5572 0.1945 0.111 Uiso 1 1 calc DR U
C69 C 0.4330(7) 0.5960(4) 0.1270(5) 0.091(3) Uani 1 1 d . .
H69 H 0.3924 0.5685 0.1320 0.109 Uiso 1 1 calc R U
C70 C 0.4162(6) 0.6420(5) 0.0823(4) 0.093(3) Uani 1 1 d . .
H70 H 0.3636 0.6466 0.0569 0.112 Uiso 1 1 calc R U
C71 C 0.4757(5) 0.6823(4) 0.0738(4) 0.071(2) Uani 1 1 d . .
H71 H 0.4639 0.7133 0.0418 0.085 Uiso 1 1 calc R U
C72 C 0.5521(4) 0.6770(3) 0.1122(3) 0.0464(16) Uani 1 1 d . .
C73 C 0.6195(4) 0.7178(3) 0.1043(3) 0.0391(14) Uani 1 1 d . .
C74 C 0.6230(3) 0.7343(3) 0.0413(3) 0.0409(14) Uani 1 1 d . .
H74 H 0.5816 0.7212 0.0064 0.049 Uiso 1 1 calc R U
C75 C 0.6848(3) 0.7693(2) 0.0277(3) 0.0352(13) Uani 1 1 d . .
C76 C 0.6879(3) 0.7805(3) -0.0413(2) 0.0330(12) Uani 1 1 d . .
C77 C 0.6679(4) 0.7349(3) -0.0880(3) 0.0480(16) Uani 1 1 d . .
H77 H 0.6504 0.6960 -0.0768 0.058 Uiso 1 1 calc R U
C78 C 0.6737(4) 0.7463(3) -0.1513(3) 0.0561(18) Uani 1 1 d . .
H78 H 0.6605 0.7152 -0.1831 0.067 Uiso 1 1 calc R U
C79 C 0.6987(4) 0.8026(3) -0.1675(3) 0.0513(17) Uani 1 1 d . .
H79 H 0.7030 0.8105 -0.2104 0.062 Uiso 1 1 calc R U
C80 C 0.7171(4) 0.8472(3) -0.1215(3) 0.0509(17) Uani 1 1 d . .
H80 H 0.7332 0.8863 -0.1332 0.061 Uiso 1 1 calc R U
C81 C 0.7127(3) 0.8365(3) -0.0581(3) 0.0424(14) Uani 1 1 d . .
H81 H 0.7268 0.8678 -0.0266 0.051 Uiso 1 1 calc R U
O15 O 0.4272(3) 0.5060(2) 0.2960(2) 0.0672(14) Uani 1 1 d . .
H15 H 0.4028 0.5094 0.2572 0.101 Uiso 1 1 calc DR U
C84 C 0.4390(5) 0.5645(4) 0.3244(5) 0.087(3) Uani 1 1 d . .
H84A H 0.4789 0.5620 0.3653 0.130 Uiso 1 1 calc R U
H84B H 0.3888 0.5795 0.3324 0.130 Uiso 1 1 calc R U
H84C H 0.4576 0.5926 0.2952 0.130 Uiso 1 1 calc R U
O16 O 0.2710(3) 0.4905(3) 0.2294(3) 0.101(2) Uani 1 1 d . .
H16A H 0.2746 0.5287 0.2293 0.151 Uiso 1 1 calc DR U
C85 C 0.2329(5) 0.4728(5) 0.2754(4) 0.105(3) Uani 1 1 d . .
H85A H 0.1823 0.4948 0.2695 0.157 Uiso 1 1 calc R U
H85B H 0.2662 0.4821 0.3181 0.157 Uiso 1 1 calc R U
H85C H 0.2226 0.4287 0.2718 0.157 Uiso 1 1 calc R U
O17 O 0.5747(3) 0.4721(3) 0.2865(3) 0.0812(17) Uani 1 1 d D .
H17 H 0.5329 0.4866 0.2943 0.122 Uiso 1 1 calc R U
C86 C 0.6363(7) 0.5196(6) 0.2964(7) 0.191(7) Uani 1 1 d D .
H86A H 0.6679 0.5152 0.2639 0.286 Uiso 1 1 calc R U
H86B H 0.6710 0.5153 0.3395 0.286 Uiso 1 1 calc R U
H86C H 0.6111 0.5600 0.2922 0.286 Uiso 1 1 calc 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'
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'
Tb Tb -0.1723 4.1537 '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
O3 Cu1 N4 90.10(15) . .
O3 Cu1 N1 170.83(16) . .
N4 Cu1 N1 98.20(18) . .
O3 Cu1 O2 80.45(14) . .
N4 Cu1 O2 166.06(16) . .
N1 Cu1 O2 90.68(17) . .
O3 Cu1 O14 95.77(16) . .
N4 Cu1 O14 91.9(2) . .
N1 Cu1 O14 87.89(19) . .
O2 Cu1 O14 99.19(18) . .
N2 Ni1 N3 99.4(2) . .
N2 Ni1 O3 168.14(18) . .
N3 Ni1 O3 92.42(17) . .
N2 Ni1 O2 91.27(18) . .
N3 Ni1 O2 168.36(17) . .
O3 Ni1 O2 76.88(14) . .
N2 Ni1 O4 92.13(17) . 3_765
N3 Ni1 O4 90.20(18) . 3_765
O3 Ni1 O4 89.06(14) . 3_765
O2 Ni1 O4 94.13(14) . 3_765
N2 Ni1 O13 93.69(19) . .
N3 Ni1 O13 86.2(2) . .
O3 Ni1 O13 85.79(18) . .
O2 Ni1 O13 88.4(2) . .
O4 Ni1 O13 173.60(16) 3_765 .
N1 O1 H1 109.3 . .
C7 O2 Cu1 130.2(3) . .
C7 O2 Ni1 128.4(3) . .
Cu1 O2 Ni1 100.39(16) . .
C18 O3 Cu1 129.6(3) . .
C18 O3 Ni1 128.2(3) . .
Cu1 O3 Ni1 101.91(16) . .
N4 O4 Ni1 113.4(3) . 3_765
C82 O13 Ni1 130.7(5) . .
C82 O13 H13 105.9 . .
Ni1 O13 H13 101.8 . .
C83 O14 Cu1 115.6(5) . .
C83 O14 H14 109.5 . .
Cu1 O14 H14 121.9 . .
C1 N1 O1 113.3(4) . .
C1 N1 Cu1 127.2(4) . .
O1 N1 Cu1 119.3(3) . .
C8 N2 C9 116.3(5) . .
C8 N2 Ni1 124.7(4) . .
C9 N2 Ni1 119.0(4) . .
C12 N3 C11 114.7(5) . .
C12 N3 Ni1 123.3(4) . .
C11 N3 Ni1 121.9(4) . .
C19 N4 O4 115.2(4) . .
C19 N4 Cu1 125.6(3) . .
O4 N4 Cu1 119.2(3) . .
N1 C1 C2 126.4(5) . .
N1 C1 H1A 116.8 . .
C2 C1 H1A 116.8 . .
C3 C2 C7 120.9(5) . .
C3 C2 C1 115.5(6) . .
C7 C2 C1 123.4(5) . .
C4 C3 C2 122.1(6) . .
C4 C3 H3 119.0 . .
C2 C3 H3 119.0 . .
C3 C4 C5 117.7(6) . .
C3 C4 C20 121.6(7) . .
C5 C4 C20 120.7(6) . .
C4 C5 C6 122.1(6) . .
C4 C5 H5 119.0 . .
C6 C5 H5 119.0 . .
C5 C6 C7 120.1(5) . .
C5 C6 C8 114.5(5) . .
C7 C6 C8 125.3(5) . .
O2 C7 C6 121.5(5) . .
O2 C7 C2 121.5(5) . .
C6 C7 C2 117.0(5) . .
N2 C8 C6 128.4(5) . .
N2 C8 H8 115.8 . .
C6 C8 H8 115.8 . .
N2 C9 C10 112.9(6) . .
N2 C9 H9A 109.0 . .
C10 C9 H9A 109.0 . .
N2 C9 H9B 109.0 . .
C10 C9 H9B 109.0 . .
H9A C9 H9B 107.8 . .
C9 C10 C11 114.7(8) . .
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 111.7(5) . .
N3 C11 H11A 109.3 . .
C10 C11 H11A 109.3 . .
N3 C11 H11B 109.3 . .
C10 C11 H11B 109.3 . .
H11A C11 H11B 107.9 . .
N3 C12 C13 128.4(6) . .
N3 C12 H12 115.8 . .
C13 C12 H12 115.8 . .
C14 C13 C18 119.9(5) . .
C14 C13 C12 114.7(5) . .
C18 C13 C12 125.1(5) . .
C15 C14 C13 121.9(5) . .
C15 C14 H14A 119.0 . .
C13 C14 H14A 119.0 . .
C16 C15 C14 118.5(6) . .
C16 C15 C21 120.8(6) . .
C14 C15 C21 120.7(6) . .
C15 C16 C17 122.3(5) . .
C15 C16 H16 118.9 . .
C17 C16 H16 118.9 . .
C16 C17 C18 120.1(5) . .
C16 C17 C19 116.0(5) . .
C18 C17 C19 123.4(5) . .
O3 C18 C17 120.8(4) . .
O3 C18 C13 121.9(4) . .
C17 C18 C13 117.3(5) . .
N4 C19 C17 126.0(5) . .
N4 C19 H19 117.0 . .
C17 C19 H19 117.0 . .
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 Tb1 O10 145.30(13) . .
O7 Tb1 O5 76.28(13) . .
O10 Tb1 O5 119.13(13) . .
O7 Tb1 O9 142.26(13) . .
O10 Tb1 O9 71.25(12) . .
O5 Tb1 O9 73.99(12) . .
O7 Tb1 O12 110.80(14) . .
O10 Tb1 O12 74.37(13) . .
O5 Tb1 O12 146.60(13) . .
O9 Tb1 O12 83.45(12) . .
O7 Tb1 O11 74.63(14) . .
O10 Tb1 O11 135.85(12) . .
O5 Tb1 O11 79.49(13) . .
O9 Tb1 O11 77.53(13) . .
O12 Tb1 O11 71.69(13) . .
O7 Tb1 O8 71.11(13) . .
O10 Tb1 O8 77.47(13) . .
O5 Tb1 O8 134.70(12) . .
O9 Tb1 O8 146.19(13) . .
O12 Tb1 O8 75.98(12) . .
O11 Tb1 O8 119.43(14) . .
O7 Tb1 O6 85.16(14) . .
O10 Tb1 O6 72.76(13) . .
O5 Tb1 O6 71.37(13) . .
O9 Tb1 O6 106.44(13) . .
O12 Tb1 O6 140.06(12) . .
O11 Tb1 O6 147.77(13) . .
O8 Tb1 O6 75.30(13) . .
C28 O5 Tb1 130.5(3) . .
C30 O6 Tb1 132.0(4) . .
C43 O7 Tb1 130.4(4) . .
C45 O8 Tb1 132.1(3) . .
C58 O9 Tb1 133.5(3) . .
C60 O10 Tb1 129.5(4) . .
C73 O11 Tb1 135.4(4) . .
C75 O12 Tb1 136.1(3) . .
C27 C22 C23 119.8(8) . .
C27 C22 H22 120.1 . .
C23 C22 H22 120.1 . .
C24 C23 C22 120.8(8) . .
C24 C23 H23 119.6 . .
C22 C23 H23 119.6 . .
C25 C24 C23 120.2(8) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C24 C25 C26 119.8(8) . .
C24 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
C25 C26 C27 120.5(8) . .
C25 C26 H26 119.7 . .
C27 C26 H26 119.7 . .
C22 C27 C26 118.8(6) . .
C22 C27 C28 118.6(6) . .
C26 C27 C28 122.6(6) . .
O5 C28 C29 124.8(5) . .
O5 C28 C27 116.7(5) . .
C29 C28 C27 118.5(5) . .
C30 C29 C28 123.5(5) . .
C30 C29 H29 118.2 . .
C28 C29 H29 118.2 . .
O6 C30 C29 124.7(5) . .
O6 C30 C31 117.5(5) . .
C29 C30 C31 117.8(5) . .
C32 C31 C36 117.0(6) . .
C32 C31 C30 122.6(5) . .
C36 C31 C30 120.4(5) . .
C33 C32 C31 121.2(6) . .
C33 C32 H32 119.4 . .
C31 C32 H32 119.4 . .
C34 C33 C32 121.0(7) . .
C34 C33 H33 119.5 . .
C32 C33 H33 119.5 . .
C33 C34 C35 118.6(6) . .
C33 C34 H34 120.7 . .
C35 C34 H34 120.7 . .
C36 C35 C34 121.2(6) . .
C36 C35 H35 119.4 . .
C34 C35 H35 119.4 . .
C35 C36 C31 120.9(6) . .
C35 C36 H36 119.6 . .
C31 C36 H36 119.6 . .
C38 C37 C42 120.7(6) . .
C38 C37 H37 119.7 . .
C42 C37 H37 119.7 . .
C39 C38 C37 119.9(6) . .
C39 C38 H38 120.1 . .
C37 C38 H38 120.1 . .
C38 C39 C40 120.5(6) . .
C38 C39 H39 119.8 . .
C40 C39 H39 119.8 . .
C39 C40 C41 119.9(6) . .
C39 C40 H40 120.1 . .
C41 C40 H40 120.1 . .
C40 C41 C42 120.1(6) . .
C40 C41 H41 119.9 . .
C42 C41 H41 119.9 . .
C37 C42 C41 119.0(5) . .
C37 C42 C43 118.0(5) . .
C41 C42 C43 122.7(5) . .
O7 C43 C44 123.7(5) . .
O7 C43 C42 115.6(5) . .
C44 C43 C42 120.7(5) . .
C43 C44 C45 122.4(5) . .
C43 C44 H44 118.8 . .
C45 C44 H44 118.8 . .
O8 C45 C44 125.8(5) . .
O8 C45 C46 117.0(5) . .
C44 C45 C46 117.1(5) . .
C47 C46 C51 119.0(6) . .
C47 C46 C45 123.6(6) . .
C51 C46 C45 117.3(5) . .
C48 C47 C46 120.1(7) . .
C48 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
C49 C48 C47 120.7(6) . .
C49 C48 H48 119.6 . .
C47 C48 H48 119.6 . .
C50 C49 C48 119.9(6) . .
C50 C49 H49 120.1 . .
C48 C49 H49 120.1 . .
C49 C50 C51 120.5(7) . .
C49 C50 H50 119.7 . .
C51 C50 H50 119.7 . .
C46 C51 C50 119.8(6) . .
C46 C51 H51 120.1 . .
C50 C51 H51 120.1 . .
C57 C52 C53 119.0(7) . .
C57 C52 H52 120.5 . .
C53 C52 H52 120.5 . .
C54 C53 C52 120.2(7) . .
C54 C53 H53 119.9 . .
C52 C53 H53 119.9 . .
C53 C54 C55 120.8(6) . .
C53 C54 H54 119.6 . .
C55 C54 H54 119.6 . .
C54 C55 C56 120.5(7) . .
C54 C55 H55 119.8 . .
C56 C55 H55 119.8 . .
C55 C56 C57 119.2(7) . .
C55 C56 H56 120.4 . .
C57 C56 H56 120.4 . .
C52 C57 C56 120.3(5) . .
C52 C57 C58 117.5(5) . .
C56 C57 C58 122.1(5) . .
O9 C58 C59 125.1(4) . .
O9 C58 C57 115.8(5) . .
C59 C58 C57 119.1(5) . .
C60 C59 C58 122.0(5) . .
C60 C59 H59 119.0 . .
C58 C59 H59 119.0 . .
O10 C60 C59 125.0(5) . .
O10 C60 C61 115.1(5) . .
C59 C60 C61 119.8(5) . .
C66 C61 C62 118.4(5) . .
C66 C61 C60 117.6(5) . .
C62 C61 C60 123.9(5) . .
C63 C62 C61 121.0(5) . .
C63 C62 H62 119.5 . .
C61 C62 H62 119.5 . .
C64 C63 C62 120.9(6) . .
C64 C63 H63 119.6 . .
C62 C63 H63 119.6 . .
C63 C64 C65 118.9(6) . .
C63 C64 H64 120.6 . .
C65 C64 H64 120.6 . .
C66 C65 C64 120.0(5) . .
C66 C65 H65 120.0 . .
C64 C65 H65 120.0 . .
C65 C66 C61 120.8(6) . .
C65 C66 H66 119.6 . .
C61 C66 H66 119.6 . .
C72 C67 C68 121.2(8) . .
C72 C67 H67 119.4 . .
C68 C67 H67 119.4 . .
C69 C68 C67 119.6(8) . .
C69 C68 H68 120.2 . .
C67 C68 H68 120.2 . .
C68 C69 C70 119.9(8) . .
C68 C69 H69 120.0 . .
C70 C69 H69 120.0 . .
C69 C70 C71 120.6(9) . .
C69 C70 H70 119.7 . .
C71 C70 H70 119.7 . .
C72 C71 C70 119.9(8) . .
C72 C71 H71 120.1 . .
C70 C71 H71 120.1 . .
C67 C72 C71 118.7(6) . .
C67 C72 C73 118.8(6) . .
C71 C72 C73 122.5(6) . .
O11 C73 C74 125.5(6) . .
O11 C73 C72 116.8(5) . .
C74 C73 C72 117.7(6) . .
C75 C74 C73 122.9(6) . .
C75 C74 H74 118.6 . .
C73 C74 H74 118.6 . .
O12 C75 C74 125.5(5) . .
O12 C75 C76 115.0(5) . .
C74 C75 C76 119.6(5) . .
C81 C76 C77 119.6(5) . .
C81 C76 C75 118.9(5) . .
C77 C76 C75 121.5(5) . .
C76 C77 C78 120.0(6) . .
C76 C77 H77 120.0 . .
C78 C77 H77 120.0 . .
C79 C78 C77 119.9(6) . .
C79 C78 H78 120.0 . .
C77 C78 H78 120.0 . .
C80 C79 C78 119.6(6) . .
C80 C79 H79 120.2 . .
C78 C79 H79 120.2 . .
C79 C80 C81 121.4(6) . .
C79 C80 H80 119.3 . .
C81 C80 H80 119.3 . .
C76 C81 C80 119.5(6) . .
C76 C81 H81 120.3 . .
C80 C81 H81 120.3 . .
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 109.5 . .
O16 C85 H85A 109.5 . .
O16 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
O16 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C86 O17 H17 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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.946(3) .
Cu1 N4 1.949(4) .
Cu1 N1 1.951(4) .
Cu1 O2 1.961(3) .
Cu1 O14 2.437(5) .
Ni1 N2 2.003(5) .
Ni1 N3 2.011(5) .
Ni1 O3 2.015(3) .
Ni1 O2 2.043(4) .
Ni1 O4 2.109(4) 3_765
Ni1 O13 2.157(5) .
O1 N1 1.383(5) .
O1 H1 0.8401 .
O2 C7 1.328(6) .
O3 C18 1.316(6) .
O4 N4 1.391(5) .
O4 Ni1 2.109(4) 3_765
O13 C82 1.341(8) .
O13 H13 0.8496 .
O14 C83 1.445(11) .
O14 H14 0.8400 .
N1 C1 1.290(7) .
N2 C8 1.278(7) .
N2 C9 1.466(7) .
N3 C12 1.275(7) .
N3 C11 1.476(7) .
N4 C19 1.283(6) .
C1 C2 1.443(8) .
C1 H1A 0.9500 .
C2 C3 1.393(8) .
C2 C7 1.419(8) .
C3 C4 1.379(9) .
C3 H3 0.9500 .
C4 C5 1.391(9) .
C4 C20 1.523(9) .
C5 C6 1.404(8) .
C5 H5 0.9500 .
C6 C7 1.416(7) .
C6 C8 1.454(8) .
C8 H8 0.9500 .
C9 C10 1.500(11) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.544(10) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.461(7) .
C12 H12 0.9500 .
C13 C14 1.413(8) .
C13 C18 1.421(7) .
C14 C15 1.375(8) .
C14 H14A 0.9500 .
C15 C16 1.372(8) .
C15 C21 1.503(9) .
C16 C17 1.406(7) .
C16 H16 0.9500 .
C17 C18 1.420(7) .
C17 C19 1.442(7) .
C19 H19 0.9500 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
Tb1 O7 2.336(4) .
Tb1 O10 2.347(4) .
Tb1 O5 2.350(4) .
Tb1 O9 2.357(3) .
Tb1 O12 2.358(4) .
Tb1 O11 2.371(4) .
Tb1 O8 2.390(3) .
Tb1 O6 2.414(4) .
O5 C28 1.252(7) .
O6 C30 1.267(6) .
O7 C43 1.260(6) .
O8 C45 1.251(6) .
O9 C58 1.261(6) .
O10 C60 1.265(6) .
O11 C73 1.258(7) .
O12 C75 1.271(6) .
C22 C27 1.377(9) .
C22 C23 1.387(10) .
C22 H22 0.9500 .
C23 C24 1.371(13) .
C23 H23 0.9500 .
C24 C25 1.359(13) .
C24 H24 0.9500 .
C25 C26 1.390(10) .
C25 H25 0.9500 .
C26 C27 1.395(9) .
C26 H26 0.9500 .
C27 C28 1.499(8) .
C28 C29 1.414(8) .
C29 C30 1.405(8) .
C29 H29 0.9500 .
C30 C31 1.480(8) .
C31 C32 1.398(8) .
C31 C36 1.403(8) .
C32 C33 1.379(9) .
C32 H32 0.9500 .
C33 C34 1.372(9) .
C33 H33 0.9500 .
C34 C35 1.381(10) .
C34 H34 0.9500 .
C35 C36 1.375(9) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.376(8) .
C37 C42 1.382(8) .
C37 H37 0.9500 .
C38 C39 1.366(9) .
C38 H38 0.9500 .
C39 C40 1.374(9) .
C39 H39 0.9500 .
C40 C41 1.382(8) .
C40 H40 0.9500 .
C41 C42 1.386(8) .
C41 H41 0.9500 .
C42 C43 1.510(7) .
C43 C44 1.394(8) .
C44 C45 1.417(8) .
C44 H44 0.9500 .
C45 C46 1.497(8) .
C46 C47 1.385(8) .
C46 C51 1.389(9) .
C47 C48 1.380(9) .
C47 H47 0.9500 .
C48 C49 1.367(10) .
C48 H48 0.9500 .
C49 C50 1.364(10) .
C49 H49 0.9500 .
C50 C51 1.390(9) .
C50 H50 0.9500 .
C51 H51 0.9500 .
C52 C57 1.379(8) .
C52 C53 1.396(8) .
C52 H52 0.9500 .
C53 C54 1.351(11) .
C53 H53 0.9500 .
C54 C55 1.370(11) .
C54 H54 0.9500 .
C55 C56 1.372(8) .
C55 H55 0.9500 .
C56 C57 1.392(8) .
C56 H56 0.9500 .
C57 C58 1.511(7) .
C58 C59 1.407(7) .
C59 C60 1.398(7) .
C59 H59 0.9500 .
C60 C61 1.503(7) .
C61 C66 1.383(7) .
C61 C62 1.384(8) .
C62 C63 1.378(8) .
C62 H62 0.9500 .
C63 C64 1.366(8) .
C63 H63 0.9500 .
C64 C65 1.402(9) .
C64 H64 0.9500 .
C65 C66 1.383(8) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 C72 1.372(9) .
C67 C68 1.400(11) .
C67 H67 0.9500 .
C68 C69 1.369(13) .
C68 H68 0.9500 .
C69 C70 1.369(13) .
C69 H69 0.9500 .
C70 C71 1.398(10) .
C70 H70 0.9500 .
C71 C72 1.389(10) .
C71 H71 0.9500 .
C72 C73 1.508(8) .
C73 C74 1.405(8) .
C74 C75 1.397(8) .
C74 H74 0.9500 .
C75 C76 1.505(7) .
C76 C81 1.372(8) .
C76 C77 1.395(8) .
C77 C78 1.399(8) .
C77 H77 0.9500 .
C78 C79 1.375(9) .
C78 H78 0.9500 .
C79 C80 1.367(9) .
C79 H79 0.9500 .
C80 C81 1.393(8) .
C80 H80 0.9500 .
C81 H81 0.9500 .
O15 C84 1.408(8) .
O15 H15 0.8400 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
O16 C85 1.359(9) .
O16 H16A 0.8400 .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
O17 C86 1.466(9) .
O17 H17 0.8400 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
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 -86.5(4) 3_765
Ni1 O4 N4 Cu1 95.8(3) 3_765
O1 N1 C1 C2 -178.8(5) .
Cu1 N1 C1 C2 6.5(9) .
N1 C1 C2 C3 173.4(6) .
N1 C1 C2 C7 -1.5(10) .
C7 C2 C3 C4 0.9(10) .
C1 C2 C3 C4 -174.2(6) .
C2 C3 C4 C5 0.6(10) .
C2 C3 C4 C20 180.0(6) .
C3 C4 C5 C6 -2.0(9) .
C20 C4 C5 C6 178.7(6) .
C4 C5 C6 C7 1.9(9) .
C4 C5 C6 C8 -178.9(6) .
Cu1 O2 C7 C6 -171.3(4) .
Ni1 O2 C7 C6 -4.7(7) .
Cu1 O2 C7 C2 8.5(7) .
Ni1 O2 C7 C2 175.1(4) .
C5 C6 C7 O2 179.5(5) .
C8 C6 C7 O2 0.3(8) .
C5 C6 C7 C2 -0.4(8) .
C8 C6 C7 C2 -179.5(5) .
C3 C2 C7 O2 179.2(5) .
C1 C2 C7 O2 -6.2(9) .
C3 C2 C7 C6 -1.0(8) .
C1 C2 C7 C6 173.7(5) .
C9 N2 C8 C6 -177.1(6) .
Ni1 N2 C8 C6 3.1(9) .
C5 C6 C8 N2 -178.8(6) .
C7 C6 C8 N2 0.4(9) .
C8 N2 C9 C10 -144.1(7) .
Ni1 N2 C9 C10 35.6(8) .
N2 C9 C10 C11 -76.2(8) .
C12 N3 C11 C10 160.3(7) .
Ni1 N3 C11 C10 -23.7(9) .
C9 C10 C11 N3 68.3(9) .
C11 N3 C12 C13 -177.7(7) .
Ni1 N3 C12 C13 6.4(10) .
N3 C12 C13 C14 176.3(7) .
N3 C12 C13 C18 2.1(11) .
C18 C13 C14 C15 1.3(10) .
C12 C13 C14 C15 -173.3(7) .
C13 C14 C15 C16 1.2(11) .
C13 C14 C15 C21 178.8(8) .
C14 C15 C16 C17 -2.3(11) .
C21 C15 C16 C17 -179.8(7) .
C15 C16 C17 C18 0.8(9) .
C15 C16 C17 C19 172.3(6) .
Cu1 O3 C18 C17 10.6(7) .
Ni1 O3 C18 C17 -176.7(4) .
Cu1 O3 C18 C13 -172.7(4) .
Ni1 O3 C18 C13 0.0(7) .
C16 C17 C18 O3 178.5(5) .
C19 C17 C18 O3 7.7(8) .
C16 C17 C18 C13 1.7(8) .
C19 C17 C18 C13 -169.2(5) .
C14 C13 C18 O3 -179.5(6) .
C12 C13 C18 O3 -5.5(9) .
C14 C13 C18 C17 -2.7(8) .
C12 C13 C18 C17 171.3(6) .
O4 N4 C19 C17 170.9(4) .
Cu1 N4 C19 C17 -11.5(7) .
C16 C17 C19 N4 -178.3(5) .
C18 C17 C19 N4 -7.1(8) .
C27 C22 C23 C24 0.8(11) .
C22 C23 C24 C25 2.4(13) .
C23 C24 C25 C26 -2.8(13) .
C24 C25 C26 C27 0.0(13) .
C23 C22 C27 C26 -3.6(9) .
C23 C22 C27 C28 174.6(6) .
C25 C26 C27 C22 3.2(10) .
C25 C26 C27 C28 -174.9(7) .
Tb1 O5 C28 C29 37.9(8) .
Tb1 O5 C28 C27 -140.9(4) .
C22 C27 C28 O5 22.9(8) .
C26 C27 C28 O5 -158.9(6) .
C22 C27 C28 C29 -156.0(6) .
C26 C27 C28 C29 22.1(8) .
O5 C28 C29 C30 -4.6(9) .
C27 C28 C29 C30 174.3(5) .
Tb1 O6 C30 C29 -15.2(8) .
Tb1 O6 C30 C31 163.6(4) .
C28 C29 C30 O6 -6.6(9) .
C28 C29 C30 C31 174.7(5) .
O6 C30 C31 C32 150.8(6) .
C29 C30 C31 C32 -30.3(8) .
O6 C30 C31 C36 -28.9(8) .
C29 C30 C31 C36 150.0(6) .
C36 C31 C32 C33 -1.3(9) .
C30 C31 C32 C33 179.0(6) .
C31 C32 C33 C34 1.4(11) .
C32 C33 C34 C35 -0.5(11) .
C33 C34 C35 C36 -0.3(10) .
C34 C35 C36 C31 0.4(10) .
C32 C31 C36 C35 0.4(9) .
C30 C31 C36 C35 -179.8(6) .
C42 C37 C38 C39 -0.9(11) .
C37 C38 C39 C40 1.0(11) .
C38 C39 C40 C41 -1.3(11) .
C39 C40 C41 C42 1.3(10) .
C38 C37 C42 C41 0.9(9) .
C38 C37 C42 C43 -172.5(6) .
C40 C41 C42 C37 -1.2(9) .
C40 C41 C42 C43 172.0(6) .
Tb1 O7 C43 C44 -44.5(8) .
Tb1 O7 C43 C42 135.8(4) .
C37 C42 C43 O7 16.7(8) .
C41 C42 C43 O7 -156.5(6) .
C37 C42 C43 C44 -163.0(6) .
C41 C42 C43 C44 23.9(9) .
O7 C43 C44 C45 14.1(10) .
C42 C43 C44 C45 -166.3(6) .
Tb1 O8 C45 C44 17.9(10) .
Tb1 O8 C45 C46 -158.7(4) .
C43 C44 C45 O8 -1.2(11) .
C43 C44 C45 C46 175.5(6) .
O8 C45 C46 C47 -142.0(6) .
C44 C45 C46 C47 41.0(9) .
O8 C45 C46 C51 41.8(8) .
C44 C45 C46 C51 -135.2(6) .
C51 C46 C47 C48 1.2(9) .
C45 C46 C47 C48 -174.9(6) .
C46 C47 C48 C49 -0.1(10) .
C47 C48 C49 C50 0.3(11) .
C48 C49 C50 C51 -1.5(11) .
C47 C46 C51 C50 -2.4(9) .
C45 C46 C51 C50 173.9(6) .
C49 C50 C51 C46 2.6(11) .
C57 C52 C53 C54 1.6(10) .
C52 C53 C54 C55 -0.4(11) .
C53 C54 C55 C56 -0.3(11) .
C54 C55 C56 C57 -0.1(9) .
C53 C52 C57 C56 -2.1(9) .
C53 C52 C57 C58 174.2(5) .
C55 C56 C57 C52 1.4(9) .
C55 C56 C57 C58 -174.8(5) .
Tb1 O9 C58 C59 -12.2(8) .
Tb1 O9 C58 C57 168.0(3) .
C52 C57 C58 O9 -23.0(7) .
C56 C57 C58 O9 153.2(5) .
C52 C57 C58 C59 157.2(5) .
C56 C57 C58 C59 -26.5(8) .
O9 C58 C59 C60 -9.8(9) .
C57 C58 C59 C60 169.9(5) .
Tb1 O10 C60 C59 38.5(8) .
Tb1 O10 C60 C61 -139.9(4) .
C58 C59 C60 O10 -3.8(9) .
C58 C59 C60 C61 174.6(5) .
O10 C60 C61 C66 28.5(7) .
C59 C60 C61 C66 -150.0(5) .
O10 C60 C61 C62 -154.4(5) .
C59 C60 C61 C62 27.1(8) .
C66 C61 C62 C63 -1.6(8) .
C60 C61 C62 C63 -178.7(5) .
C61 C62 C63 C64 2.7(9) .
C62 C63 C64 C65 -2.5(9) .
C63 C64 C65 C66 1.2(10) .
C64 C65 C66 C61 -0.2(9) .
C62 C61 C66 C65 0.4(9) .
C60 C61 C66 C65 177.6(5) .
C72 C67 C68 C69 -3.5(12) .
C67 C68 C69 C70 1.7(13) .
C68 C69 C70 C71 1.0(13) .
C69 C70 C71 C72 -2.0(13) .
C68 C67 C72 C71 2.4(10) .
C68 C67 C72 C73 -175.6(6) .
C70 C71 C72 C67 0.3(11) .
C70 C71 C72 C73 178.3(7) .
Tb1 O11 C73 C74 15.9(9) .
Tb1 O11 C73 C72 -165.3(4) .
C67 C72 C73 O11 -38.7(8) .
C71 C72 C73 O11 143.3(6) .
C67 C72 C73 C74 140.2(6) .
C71 C72 C73 C74 -37.8(9) .
O11 C73 C74 C75 2.2(9) .
C72 C73 C74 C75 -176.6(5) .
Tb1 O12 C75 C74 -6.4(8) .
Tb1 O12 C75 C76 172.0(3) .
C73 C74 C75 O12 -6.8(9) .
C73 C74 C75 C76 174.8(5) .
O12 C75 C76 C81 -36.1(7) .
C74 C75 C76 C81 142.5(6) .
O12 C75 C76 C77 142.4(5) .
C74 C75 C76 C77 -39.0(8) .
C81 C76 C77 C78 0.4(9) .
C75 C76 C77 C78 -178.1(5) .
C76 C77 C78 C79 -0.4(10) .
C77 C78 C79 C80 -0.4(10) .
C78 C79 C80 C81 1.3(10) .
C77 C76 C81 C80 0.5(9) .
C75 C76 C81 C80 179.0(5) .
C79 C80 C81 C76 -1.3(9) .
