#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/65/7056537.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_7056537
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 Ho2 N8 Ni2 O34'
_chemical_formula_weight         3467.51
_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                 103.845(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.2892(7)
_cell_length_b                   21.8955(10)
_cell_length_c                   21.2964(8)
_cell_measurement_reflns_used    8556
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      3.03
_cell_volume                     7827.6(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 0.984
_diffrn_measured_fraction_theta_max 0.980
_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  0.0599
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36039
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.417
_diffrn_reflns_theta_min         2.960
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_colour            'yellow brown'
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3556
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.797
_refine_diff_density_min         -2.024
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     998
_refine_ls_number_reflns         14151
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0597
_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)+(0.0858P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8816
_reflns_number_total             14151
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj01955f2.cif
_cod_data_source_block           4
_cod_database_code               7056537
#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   0.713
_shelx_estimated_absorpt_t_max   0.809
#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 0.57115(4) 0.99224(4) 0.06989(4) 0.0349(2) Uani 1 1 d . .
Ni1 Ni 0.42001(5) 0.97803(4) 0.12144(4) 0.0386(2) Uani 1 1 d . .
O1 O 0.7089(3) 1.0550(2) 0.0470(3) 0.0571(14) Uani 1 1 d . .
H1 H 0.6982 1.0278 0.0184 0.086 Uiso 1 1 d R U
O2 O 0.5167(2) 1.0336(2) 0.1290(2) 0.0395(11) Uani 1 1 d . .
O3 O 0.4841(2) 0.9346(2) 0.0670(2) 0.0368(10) Uani 1 1 d . .
O4 O 0.6462(2) 0.9791(2) -0.0373(2) 0.0372(10) Uani 1 1 d . .
O13 O 0.4868(5) 0.9248(3) 0.2010(3) 0.101(3) Uani 1 1 d . .
H13 H 0.5149 0.9013 0.1834 0.152 Uiso 1 1 d R U
O14 O 0.6675(4) 0.9351(3) 0.1497(3) 0.094(2) Uani 1 1 d . U
H14 H 0.6937 0.9579 0.1788 0.142 Uiso 1 1 d R U
N1 N 0.6482(3) 1.0581(3) 0.0788(3) 0.0404(14) Uani 1 1 d . .
N2 N 0.3749(3) 1.0323(3) 0.1790(3) 0.0446(15) Uani 1 1 d . .
N3 N 0.3397(4) 0.9098(3) 0.1105(3) 0.0526(17) Uani 1 1 d . .
N4 N 0.5994(3) 0.9496(2) -0.0017(2) 0.0322(12) Uani 1 1 d . .
C1 C 0.6535(4) 1.1060(4) 0.1159(4) 0.0517(19) Uani 1 1 d . .
H1A H 0.6974 1.1324 0.1176 0.062 Uiso 1 1 calc R U
C2 C 0.5993(4) 1.1225(3) 0.1545(3) 0.0458(18) Uani 1 1 d . .
C3 C 0.6134(5) 1.1793(4) 0.1854(4) 0.058(2) Uani 1 1 d . .
H3 H 0.6595 1.2017 0.1828 0.069 Uiso 1 1 calc R U
C4 C 0.5616(6) 1.2039(4) 0.2199(4) 0.062(2) Uani 1 1 d . .
C5 C 0.4935(5) 1.1709(4) 0.2215(4) 0.053(2) Uani 1 1 d . .
H5 H 0.4561 1.1879 0.2428 0.063 Uiso 1 1 calc R U
C6 C 0.4780(4) 1.1126(3) 0.1921(3) 0.0431(17) Uani 1 1 d . .
C7 C 0.5308(4) 1.0875(3) 0.1580(3) 0.0430(17) Uani 1 1 d . .
C8 C 0.4051(4) 1.0839(4) 0.2006(3) 0.0462(18) Uani 1 1 d . .
H8 H 0.3760 1.1065 0.2253 0.055 Uiso 1 1 calc R U
C9 C 0.3009(5) 1.0144(4) 0.1974(4) 0.066(2) Uani 1 1 d . .
H9A H 0.2743 1.0515 0.2086 0.080 Uiso 1 1 calc R U
H9B H 0.3145 0.9881 0.2363 0.080 Uiso 1 1 calc R U
C10 C 0.2446(6) 0.9810(5) 0.1442(6) 0.086(3) Uani 1 1 d . .
H10A H 0.2415 1.0030 0.1031 0.103 Uiso 1 1 calc R U
H10B H 0.1908 0.9819 0.1529 0.103 Uiso 1 1 calc R U
C11 C 0.2673(5) 0.9142(4) 0.1356(5) 0.076(3) Uani 1 1 d . .
H11A H 0.2766 0.8929 0.1778 0.092 Uiso 1 1 calc R U
H11B H 0.2226 0.8935 0.1053 0.092 Uiso 1 1 calc R U
C12 C 0.3482(5) 0.8595(4) 0.0834(4) 0.059(2) Uani 1 1 d . .
H12 H 0.3082 0.8297 0.0833 0.071 Uiso 1 1 calc R U
C13 C 0.4117(4) 0.8410(3) 0.0521(4) 0.0470(19) Uani 1 1 d . .
C14 C 0.4024(5) 0.7824(3) 0.0247(4) 0.061(2) Uani 1 1 d . .
H14A H 0.3611 0.7569 0.0321 0.074 Uiso 1 1 calc R U
C15 C 0.4512(4) 0.7609(3) -0.0125(5) 0.060(2) Uani 1 1 d . U
C16 C 0.5092(4) 0.7989(3) -0.0246(4) 0.0497(19) Uani 1 1 d . .
H16 H 0.5413 0.7851 -0.0523 0.060 Uiso 1 1 calc R U
C17 C 0.5225(4) 0.8574(3) 0.0027(3) 0.0346(15) Uani 1 1 d . .
C18 C 0.4732(4) 0.8795(3) 0.0423(3) 0.0349(15) Uani 1 1 d . .
C19 C 0.5798(3) 0.8944(3) -0.0197(3) 0.0331(15) Uani 1 1 d . .
H19 H 0.6051 0.8765 -0.0502 0.040 Uiso 1 1 calc R U
C20 C 0.5794(6) 1.2653(4) 0.2543(5) 0.084(3) Uani 1 1 d . .
H20A H 0.5294 1.2876 0.2514 0.126 Uiso 1 1 calc R U
H20B H 0.6144 1.2894 0.2338 0.126 Uiso 1 1 calc R U
H20C H 0.6057 1.2585 0.2999 0.126 Uiso 1 1 calc R U
C21 C 0.4384(6) 0.6980(4) -0.0432(5) 0.090(3) Uani 1 1 d . U
H21A H 0.4623 0.6671 -0.0111 0.134 Uiso 1 1 calc R U
H21B H 0.4635 0.6961 -0.0798 0.134 Uiso 1 1 calc R U
H21C H 0.3812 0.6901 -0.0584 0.134 Uiso 1 1 calc R U
C82 C 0.5235(6) 0.9409(5) 0.2606(4) 0.088(3) Uani 1 1 d . .
H82A H 0.5378 0.9842 0.2614 0.132 Uiso 1 1 calc R U
H82B H 0.5719 0.9163 0.2752 0.132 Uiso 1 1 calc R U
H82C H 0.4879 0.9340 0.2895 0.132 Uiso 1 1 calc R U
C83 C 0.7222(9) 0.8973(6) 0.1242(8) 0.171(6) Uani 1 1 d . U
H83A H 0.7662 0.8841 0.1597 0.256 Uiso 1 1 calc R U
H83B H 0.7434 0.9209 0.0929 0.256 Uiso 1 1 calc R U
H83C H 0.6938 0.8614 0.1027 0.256 Uiso 1 1 calc R U
Ho1 Ho 0.27019(2) 0.69087(2) 0.18212(2) 0.04083(12) Uani 1 1 d . .
O5 O 0.2214(3) 0.6917(2) 0.2751(2) 0.0426(11) Uani 1 1 d . .
O6 O 0.3633(3) 0.6381(2) 0.2654(2) 0.0501(13) Uani 1 1 d . .
O7 O 0.3240(3) 0.7781(2) 0.2352(2) 0.0526(13) Uani 1 1 d . .
O8 O 0.3957(3) 0.7077(3) 0.1586(2) 0.0552(14) Uani 1 1 d . .
O9 O 0.1530(3) 0.6325(2) 0.1589(2) 0.0428(11) Uani 1 1 d . .
O10 O 0.2974(2) 0.5983(2) 0.1392(2) 0.0467(12) Uani 1 1 d . .
O11 O 0.1699(3) 0.7652(2) 0.1559(2) 0.0480(13) Uani 1 1 d . .
O12 O 0.2415(3) 0.7054(2) 0.0702(2) 0.0417(12) Uani 1 1 d . .
C22 C 0.1604(4) 0.7780(4) 0.3449(5) 0.059(2) Uani 1 1 d . .
H22 H 0.1456 0.7804 0.2990 0.070 Uiso 1 1 calc R U
C23 C 0.1245(5) 0.8168(4) 0.3811(7) 0.086(4) Uani 1 1 d . .
H23 H 0.0849 0.8449 0.3601 0.104 Uiso 1 1 calc R U
C24 C 0.1469(7) 0.8141(6) 0.4481(7) 0.106(5) Uani 1 1 d . .
H24 H 0.1244 0.8416 0.4733 0.127 Uiso 1 1 calc R U
C25 C 0.2006(7) 0.7726(6) 0.4770(6) 0.098(4) Uani 1 1 d . .
H25 H 0.2150 0.7704 0.5229 0.118 Uiso 1 1 calc R U
C26 C 0.2357(5) 0.7324(5) 0.4413(4) 0.068(3) Uani 1 1 d . .
H26 H 0.2724 0.7026 0.4628 0.081 Uiso 1 1 calc R U
C27 C 0.2170(4) 0.7361(4) 0.3742(4) 0.0484(19) Uani 1 1 d . .
C28 C 0.2580(4) 0.6983(3) 0.3334(3) 0.0453(18) Uani 1 1 d . .
C29 C 0.3338(4) 0.6745(3) 0.3612(3) 0.0431(17) Uani 1 1 d . .
H29 H 0.3548 0.6798 0.4064 0.052 Uiso 1 1 calc R U
C30 C 0.3800(4) 0.6435(3) 0.3262(3) 0.0446(17) Uani 1 1 d . .
C31 C 0.4562(4) 0.6150(3) 0.3629(4) 0.0475(18) Uani 1 1 d . .
C32 C 0.4652(5) 0.5931(4) 0.4261(4) 0.057(2) Uani 1 1 d . .
H32 H 0.4223 0.5958 0.4467 0.068 Uiso 1 1 calc R U
C33 C 0.5368(5) 0.5675(4) 0.4581(4) 0.068(2) Uani 1 1 d . .
H33 H 0.5421 0.5527 0.5009 0.082 Uiso 1 1 calc R U
C34 C 0.6002(5) 0.5625(4) 0.4307(5) 0.065(2) Uani 1 1 d . .
H34 H 0.6489 0.5450 0.4540 0.078 Uiso 1 1 calc R U
C35 C 0.5917(5) 0.5835(4) 0.3682(5) 0.065(2) Uani 1 1 d . .
H35 H 0.6349 0.5800 0.3480 0.078 Uiso 1 1 calc R U
C36 C 0.5212(4) 0.6094(4) 0.3348(4) 0.056(2) Uani 1 1 d . .
H36 H 0.5165 0.6237 0.2919 0.068 Uiso 1 1 calc R U
C37 C 0.3377(4) 0.8521(4) 0.3403(4) 0.053(2) Uani 1 1 d . .
H37 H 0.2903 0.8552 0.3070 0.064 Uiso 1 1 calc R U
C38 C 0.3405(5) 0.8762(4) 0.4010(4) 0.067(2) Uani 1 1 d . .
H38 H 0.2944 0.8946 0.4096 0.080 Uiso 1 1 calc R U
C39 C 0.4085(5) 0.8737(4) 0.4480(4) 0.060(2) Uani 1 1 d . .
H39 H 0.4099 0.8908 0.4892 0.072 Uiso 1 1 calc R U
C40 C 0.4761(5) 0.8466(4) 0.4370(4) 0.058(2) Uani 1 1 d . .
H40 H 0.5237 0.8455 0.4702 0.070 Uiso 1 1 calc R U
C41 C 0.4739(4) 0.8212(3) 0.3774(3) 0.0483(18) Uani 1 1 d . .
H41 H 0.5201 0.8021 0.3697 0.058 Uiso 1 1 calc R U
C42 C 0.4043(4) 0.8233(3) 0.3284(3) 0.0426(17) Uani 1 1 d . .
C43 C 0.3949(4) 0.7907(4) 0.2647(3) 0.0467(19) Uani 1 1 d . .
C44 C 0.4619(4) 0.7761(4) 0.2410(4) 0.052(2) Uani 1 1 d . .
H44 H 0.5116 0.7945 0.2603 0.063 Uiso 1 1 calc R U
C45 C 0.4571(4) 0.7354(4) 0.1897(3) 0.0478(19) Uani 1 1 d . .
C46 C 0.5336(4) 0.7202(4) 0.1714(3) 0.0476(19) Uani 1 1 d . .
C47 C 0.5925(4) 0.7624(4) 0.1699(3) 0.056(2) Uani 1 1 d . .
H47 H 0.5840 0.8043 0.1772 0.067 Uiso 1 1 calc R U
C48 C 0.6634(5) 0.7439(5) 0.1578(4) 0.067(3) Uani 1 1 d . .
H48 H 0.7034 0.7736 0.1573 0.081 Uiso 1 1 calc R U
C49 C 0.6779(5) 0.6842(5) 0.1464(4) 0.072(3) Uani 1 1 d . .
H49 H 0.7270 0.6725 0.1372 0.087 Uiso 1 1 calc R U
C50 C 0.6202(5) 0.6406(5) 0.1484(4) 0.070(3) Uani 1 1 d . .
H50 H 0.6305 0.5987 0.1424 0.085 Uiso 1 1 calc R U
C51 C 0.5470(5) 0.6585(4) 0.1593(4) 0.063(2) Uani 1 1 d . .
H51 H 0.5065 0.6290 0.1586 0.075 Uiso 1 1 calc R U
C52 C -0.0086(4) 0.6177(4) 0.1280(3) 0.057(2) Uani 1 1 d . .
H52 H 0.0099 0.6579 0.1394 0.069 Uiso 1 1 calc R U
C53 C -0.0868(5) 0.6006(6) 0.1272(4) 0.076(3) Uani 1 1 d . .
H53 H -0.1210 0.6294 0.1404 0.091 Uiso 1 1 calc R U
C54 C -0.1147(5) 0.5447(6) 0.1085(4) 0.079(3) Uani 1 1 d . .
H54 H -0.1683 0.5345 0.1077 0.095 Uiso 1 1 calc R U
C55 C -0.0664(5) 0.5028(5) 0.0907(4) 0.071(3) Uani 1 1 d . .
H55 H -0.0868 0.4633 0.0774 0.085 Uiso 1 1 calc R U
C56 C 0.0122(4) 0.5164(4) 0.0917(3) 0.052(2) Uani 1 1 d . .
H56 H 0.0456 0.4867 0.0791 0.062 Uiso 1 1 calc R U
C57 C 0.0410(4) 0.5741(3) 0.1114(3) 0.0401(17) Uani 1 1 d . .
C58 C 0.1274(4) 0.5910(3) 0.1185(3) 0.0362(15) Uani 1 1 d . .
C59 C 0.1725(4) 0.5603(3) 0.0820(3) 0.0404(17) Uani 1 1 d . .
H59 H 0.1459 0.5345 0.0478 0.049 Uiso 1 1 calc R U
C60 C 0.2551(4) 0.5663(3) 0.0938(3) 0.0410(16) Uani 1 1 d . .
C61 C 0.3004(4) 0.5376(3) 0.0494(3) 0.0376(16) Uani 1 1 d . .
C62 C 0.2746(4) 0.4844(3) 0.0133(3) 0.0446(17) Uani 1 1 d . .
H62 H 0.2266 0.4650 0.0168 0.054 Uiso 1 1 calc R U
C63 C 0.3180(4) 0.4604(4) -0.0267(3) 0.0488(18) Uani 1 1 d . .
H63 H 0.3015 0.4232 -0.0489 0.059 Uiso 1 1 calc R U
C64 C 0.3850(4) 0.4893(4) -0.0354(4) 0.055(2) Uani 1 1 d . .
H64 H 0.4134 0.4734 -0.0648 0.066 Uiso 1 1 calc R U
C65 C 0.4112(4) 0.5426(4) -0.0003(4) 0.054(2) Uani 1 1 d . .
H65 H 0.4580 0.5625 -0.0055 0.065 Uiso 1 1 calc R U
C66 C 0.3689(4) 0.5666(4) 0.0424(3) 0.0470(18) Uani 1 1 d . .
H66 H 0.3870 0.6026 0.0664 0.056 Uiso 1 1 calc R U
C67 C 0.0690(7) 0.8674(4) 0.1592(5) 0.083(3) Uani 1 1 d . .
H67 H 0.1205 0.8696 0.1875 0.099 Uiso 1 1 calc R U
C68 C 0.0113(9) 0.9102(5) 0.1665(7) 0.105(4) Uani 1 1 d . .
H68 H 0.0241 0.9430 0.1963 0.126 Uiso 1 1 calc DR U
C69 C -0.0644(10) 0.9027(5) 0.1289(7) 0.113(5) Uani 1 1 d . .
H69 H -0.1051 0.9297 0.1346 0.136 Uiso 1 1 calc R U
C70 C -0.0836(7) 0.8566(6) 0.0824(6) 0.105(4) Uani 1 1 d . .
H70 H -0.1366 0.8524 0.0569 0.126 Uiso 1 1 calc R U
C71 C -0.0245(6) 0.8171(5) 0.0739(5) 0.081(3) Uani 1 1 d . .
H71 H -0.0366 0.7862 0.0418 0.098 Uiso 1 1 calc R U
C72 C 0.0542(6) 0.8225(3) 0.1129(4) 0.055(2) Uani 1 1 d . .
C73 C 0.1201(5) 0.7815(3) 0.1053(4) 0.0452(17) Uani 1 1 d . .
C74 C 0.1253(5) 0.7660(3) 0.0420(4) 0.0496(19) Uani 1 1 d . .
H74 H 0.0848 0.7807 0.0068 0.060 Uiso 1 1 calc R U
C75 C 0.1849(4) 0.7312(3) 0.0281(3) 0.0405(16) Uani 1 1 d . .
C76 C 0.1885(4) 0.7201(3) -0.0407(3) 0.0382(15) Uani 1 1 d . .
C77 C 0.1686(5) 0.7655(4) -0.0871(4) 0.054(2) Uani 1 1 d . .
H77 H 0.1511 0.8041 -0.0755 0.065 Uiso 1 1 calc R U
C78 C 0.1740(5) 0.7554(4) -0.1513(4) 0.059(2) Uani 1 1 d . .
H78 H 0.1605 0.7868 -0.1829 0.071 Uiso 1 1 calc R U
C79 C 0.1993(5) 0.6989(4) -0.1674(4) 0.062(2) Uani 1 1 d . .
H79 H 0.2035 0.6913 -0.2104 0.075 Uiso 1 1 calc R U
C80 C 0.2187(4) 0.6534(4) -0.1215(4) 0.055(2) Uani 1 1 d . .
H80 H 0.2353 0.6145 -0.1331 0.066 Uiso 1 1 calc R U
C81 C 0.2139(4) 0.6642(4) -0.0581(3) 0.0465(18) Uani 1 1 d . .
H81 H 0.2282 0.6329 -0.0266 0.056 Uiso 1 1 calc R U
O15 O 0.9259(3) 0.9943(3) 0.2956(3) 0.0772(18) Uani 1 1 d . .
H15 H 0.9692 1.0093 0.2917 0.116 Uiso 1 1 d R U
C84 C 0.9398(6) 0.9364(4) 0.3248(6) 0.091(3) Uani 1 1 d . .
H84A H 0.9837 0.9391 0.3635 0.137 Uiso 1 1 calc R U
H84B H 0.9538 0.9074 0.2942 0.137 Uiso 1 1 calc R U
H84C H 0.8916 0.9223 0.3369 0.137 Uiso 1 1 calc R U
O16 O 0.7292(4) 0.5095(4) 0.2694(3) 0.115(3) Uani 1 1 d . .
H16A H 0.6800 0.5066 0.2532 0.173 Uiso 1 1 d R U
C85 C 0.7668(6) 0.5281(7) 0.2228(5) 0.111(4) Uani 1 1 d . .
H85A H 0.7335 0.5184 0.1799 0.167 Uiso 1 1 calc R U
H85B H 0.8181 0.5070 0.2289 0.167 Uiso 1 1 calc R U
H85C H 0.7758 0.5723 0.2263 0.167 Uiso 1 1 calc R U
O17 O 0.0732(4) 1.0270(3) 0.2870(3) 0.086(2) Uani 1 1 d D U
H17 H 0.0917 1.0613 0.2808 0.129 Uiso 1 1 d R U
C86 C 0.1376(8) 0.9814(6) 0.2964(8) 0.167(6) Uani 1 1 d D U
H86A H 0.1701 0.9839 0.3409 0.250 Uiso 1 1 calc R U
H86B H 0.1710 0.9895 0.2661 0.250 Uiso 1 1 calc R U
H86C H 0.1145 0.9404 0.2885 0.250 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'
Ho Ho -0.2175 4.6783 '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 N4 97.9(2) . .
N1 Cu1 O3 171.2(2) . .
N4 Cu1 O3 90.13(19) . .
N1 Cu1 O2 91.0(2) . .
N4 Cu1 O2 166.28(19) . .
O3 Cu1 O2 80.46(18) . .
N1 Cu1 O14 88.5(2) . .
N4 Cu1 O14 92.4(3) . .
O3 Cu1 O14 94.8(2) . .
O2 Cu1 O14 98.2(2) . .
N2 Ni1 N3 98.8(2) . .
N2 Ni1 O3 168.6(2) . .
N3 Ni1 O3 92.5(2) . .
N2 Ni1 O2 91.7(2) . .
N3 Ni1 O2 168.3(2) . .
O3 Ni1 O2 76.98(17) . .
N2 Ni1 O4 92.5(2) . 3_675
N3 Ni1 O4 90.7(2) . 3_675
O3 Ni1 O4 89.02(17) . 3_675
O2 Ni1 O4 93.96(17) . 3_675
N2 Ni1 O13 93.1(2) . .
N3 Ni1 O13 85.1(3) . .
O3 Ni1 O13 86.1(2) . .
O2 Ni1 O13 89.2(3) . .
O4 Ni1 O13 173.5(2) 3_675 .
N1 O1 H1 109.3 . .
C7 O2 Cu1 130.2(4) . .
C7 O2 Ni1 128.5(4) . .
Cu1 O2 Ni1 100.55(19) . .
C18 O3 Cu1 130.0(4) . .
C18 O3 Ni1 128.0(4) . .
Cu1 O3 Ni1 101.7(2) . .
N4 O4 Ni1 113.7(3) . 3_675
C82 O13 Ni1 130.9(6) . .
C82 O13 H13 112.9 . .
Ni1 O13 H13 103.7 . .
C83 O14 Cu1 115.5(7) . .
C83 O14 H14 109.3 . .
Cu1 O14 H14 111.8 . .
C1 N1 O1 112.8(5) . .
C1 N1 Cu1 127.1(5) . .
O1 N1 Cu1 119.9(4) . .
C8 N2 C9 116.3(6) . .
C8 N2 Ni1 124.0(5) . .
C9 N2 Ni1 119.7(5) . .
C12 N3 C11 114.9(6) . .
C12 N3 Ni1 123.0(5) . .
C11 N3 Ni1 122.1(5) . .
C19 N4 O4 114.7(5) . .
C19 N4 Cu1 125.8(4) . .
O4 N4 Cu1 119.5(4) . .
N1 C1 C2 126.2(7) . .
N1 C1 H1A 116.9 . .
C2 C1 H1A 116.9 . .
C3 C2 C7 120.3(7) . .
C3 C2 C1 115.5(7) . .
C7 C2 C1 124.1(6) . .
C4 C3 C2 122.0(8) . .
C4 C3 H3 119.0 . .
C2 C3 H3 119.0 . .
C5 C4 C3 117.8(7) . .
C5 C4 C20 121.3(8) . .
C3 C4 C20 120.8(9) . .
C4 C5 C6 121.9(7) . .
C4 C5 H5 119.0 . .
C6 C5 H5 119.0 . .
C7 C6 C5 120.1(7) . .
C7 C6 C8 125.7(7) . .
C5 C6 C8 114.3(7) . .
O2 C7 C6 121.2(6) . .
O2 C7 C2 120.9(6) . .
C6 C7 C2 117.9(7) . .
N2 C8 C6 128.7(6) . .
N2 C8 H8 115.7 . .
C6 C8 H8 115.7 . .
N2 C9 C10 112.1(7) . .
N2 C9 H9A 109.2 . .
C10 C9 H9A 109.2 . .
N2 C9 H9B 109.2 . .
C10 C9 H9B 109.2 . .
H9A C9 H9B 107.9 . .
C9 C10 C11 114.7(9) . .
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 111.5(6) . .
N3 C11 H11A 109.3 . .
C10 C11 H11A 109.3 . .
N3 C11 H11B 109.3 . .
C10 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
N3 C12 C13 128.7(7) . .
N3 C12 H12 115.6 . .
C13 C12 H12 115.6 . .
C14 C13 C18 120.1(6) . .
C14 C13 C12 114.6(6) . .
C18 C13 C12 124.9(7) . .
C15 C14 C13 121.9(7) . .
C15 C14 H14A 119.0 . .
C13 C14 H14A 119.0 . .
C14 C15 C16 118.6(7) . .
C14 C15 C21 120.9(7) . .
C16 C15 C21 120.4(8) . .
C15 C16 C17 121.9(7) . .
C15 C16 H16 119.0 . .
C17 C16 H16 119.0 . .
C16 C17 C18 119.7(6) . .
C16 C17 C19 115.5(6) . .
C18 C17 C19 124.2(6) . .
O3 C18 C13 122.2(6) . .
O3 C18 C17 120.1(6) . .
C13 C18 C17 117.7(6) . .
N4 C19 C17 125.4(6) . .
N4 C19 H19 117.3 . .
C17 C19 H19 117.3 . .
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 Ho1 O10 145.45(16) . .
O7 Ho1 O5 76.23(16) . .
O10 Ho1 O5 119.41(17) . .
O7 Ho1 O12 110.52(17) . .
O10 Ho1 O12 74.35(17) . .
O5 Ho1 O12 146.50(16) . .
O7 Ho1 O9 141.58(17) . .
O10 Ho1 O9 71.79(15) . .
O5 Ho1 O9 73.35(15) . .
O12 Ho1 O9 84.11(15) . .
O7 Ho1 O11 74.32(17) . .
O10 Ho1 O11 136.16(15) . .
O5 Ho1 O11 78.45(16) . .
O12 Ho1 O11 72.46(16) . .
O9 Ho1 O11 77.05(17) . .
O7 Ho1 O8 72.05(17) . .
O10 Ho1 O8 76.67(17) . .
O5 Ho1 O8 135.58(15) . .
O12 Ho1 O8 75.21(16) . .
O9 Ho1 O8 145.94(16) . .
O11 Ho1 O8 120.26(19) . .
O7 Ho1 O6 85.12(18) . .
O10 Ho1 O6 72.88(16) . .
O5 Ho1 O6 71.90(16) . .
O12 Ho1 O6 139.81(16) . .
O9 Ho1 O6 106.73(17) . .
O11 Ho1 O6 147.20(16) . .
O8 Ho1 O6 75.14(18) . .
C28 O5 Ho1 129.8(4) . .
C30 O6 Ho1 131.6(5) . .
C43 O7 Ho1 130.9(5) . .
C45 O8 Ho1 131.4(4) . .
C58 O9 Ho1 133.1(4) . .
C60 O10 Ho1 130.3(4) . .
C73 O11 Ho1 135.7(4) . .
C75 O12 Ho1 135.2(4) . .
C27 C22 C23 121.2(10) . .
C27 C22 H22 119.4 . .
C23 C22 H22 119.4 . .
C24 C23 C22 119.6(10) . .
C24 C23 H23 120.2 . .
C22 C23 H23 120.2 . .
C25 C24 C23 119.6(10) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
C24 C25 C26 121.4(11) . .
C24 C25 H25 119.3 . .
C26 C25 H25 119.3 . .
C27 C26 C25 120.1(10) . .
C27 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
C22 C27 C26 118.0(8) . .
C22 C27 C28 119.3(7) . .
C26 C27 C28 122.7(7) . .
O5 C28 C29 124.9(6) . .
O5 C28 C27 116.1(7) . .
C29 C28 C27 119.0(6) . .
C30 C29 C28 123.5(6) . .
C30 C29 H29 118.2 . .
C28 C29 H29 118.2 . .
O6 C30 C29 125.1(7) . .
O6 C30 C31 116.9(6) . .
C29 C30 C31 117.9(6) . .
C36 C31 C32 117.7(7) . .
C36 C31 C30 120.5(7) . .
C32 C31 C30 121.7(7) . .
C33 C32 C31 119.5(7) . .
C33 C32 H32 120.2 . .
C31 C32 H32 120.2 . .
C34 C33 C32 122.6(8) . .
C34 C33 H33 118.7 . .
C32 C33 H33 118.7 . .
C33 C34 C35 118.3(8) . .
C33 C34 H34 120.9 . .
C35 C34 H34 120.9 . .
C36 C35 C34 120.7(8) . .
C36 C35 H35 119.7 . .
C34 C35 H35 119.7 . .
C35 C36 C31 121.1(8) . .
C35 C36 H36 119.4 . .
C31 C36 H36 119.4 . .
C38 C37 C42 119.9(7) . .
C38 C37 H37 120.0 . .
C42 C37 H37 120.0 . .
C39 C38 C37 120.3(8) . .
C39 C38 H38 119.8 . .
C37 C38 H38 119.8 . .
C38 C39 C40 121.0(7) . .
C38 C39 H39 119.5 . .
C40 C39 H39 119.5 . .
C41 C40 C39 119.5(7) . .
C41 C40 H40 120.2 . .
C39 C40 H40 120.2 . .
C40 C41 C42 120.3(7) . .
C40 C41 H41 119.8 . .
C42 C41 H41 119.8 . .
C37 C42 C41 118.9(6) . .
C37 C42 C43 117.7(6) . .
C41 C42 C43 123.1(7) . .
O7 C43 C44 123.6(6) . .
O7 C43 C42 115.7(6) . .
C44 C43 C42 120.7(6) . .
C45 C44 C43 121.8(6) . .
C45 C44 H44 119.1 . .
C43 C44 H44 119.1 . .
O8 C45 C44 126.9(6) . .
O8 C45 C46 116.1(6) . .
C44 C45 C46 116.9(6) . .
C47 C46 C51 118.9(7) . .
C47 C46 C45 124.0(7) . .
C51 C46 C45 116.9(7) . .
C48 C47 C46 120.4(9) . .
C48 C47 H47 119.8 . .
C46 C47 H47 119.8 . .
C49 C48 C47 121.7(8) . .
C49 C48 H48 119.1 . .
C47 C48 H48 119.1 . .
C48 C49 C50 119.2(8) . .
C48 C49 H49 120.4 . .
C50 C49 H49 120.4 . .
C49 C50 C51 120.0(9) . .
C49 C50 H50 120.0 . .
C51 C50 H50 120.0 . .
C50 C51 C46 119.7(8) . .
C50 C51 H51 120.2 . .
C46 C51 H51 120.2 . .
C57 C52 C53 118.0(9) . .
C57 C52 H52 121.0 . .
C53 C52 H52 121.0 . .
C54 C53 C52 121.6(9) . .
C54 C53 H53 119.2 . .
C52 C53 H53 119.2 . .
C53 C54 C55 120.1(8) . .
C53 C54 H54 120.0 . .
C55 C54 H54 120.0 . .
C54 C55 C56 121.2(9) . .
C54 C55 H55 119.4 . .
C56 C55 H55 119.4 . .
C57 C56 C55 118.7(8) . .
C57 C56 H56 120.6 . .
C55 C56 H56 120.6 . .
C52 C57 C56 120.4(6) . .
C52 C57 C58 117.6(6) . .
C56 C57 C58 122.0(7) . .
O9 C58 C59 125.2(6) . .
O9 C58 C57 115.1(6) . .
C59 C58 C57 119.7(6) . .
C60 C59 C58 122.6(6) . .
C60 C59 H59 118.7 . .
C58 C59 H59 118.7 . .
O10 C60 C59 124.4(6) . .
O10 C60 C61 114.6(6) . .
C59 C60 C61 120.9(6) . .
C66 C61 C62 119.3(6) . .
C66 C61 C60 117.7(6) . .
C62 C61 C60 123.0(6) . .
C63 C62 C61 120.6(7) . .
C63 C62 H62 119.7 . .
C61 C62 H62 119.7 . .
C62 C63 C64 120.9(7) . .
C62 C63 H63 119.6 . .
C64 C63 H63 119.6 . .
C63 C64 C65 119.2(7) . .
C63 C64 H64 120.4 . .
C65 C64 H64 120.4 . .
C66 C65 C64 120.5(7) . .
C66 C65 H65 119.7 . .
C64 C65 H65 119.7 . .
C61 C66 C65 119.4(7) . .
C61 C66 H66 120.3 . .
C65 C66 H66 120.3 . .
C72 C67 C68 122.8(11) . .
C72 C67 H67 118.6 . .
C68 C67 H67 118.6 . .
C69 C68 C67 117.4(11) . .
C69 C68 H68 121.3 . .
C67 C68 H68 121.3 . .
C68 C69 C70 122.2(11) . .
C68 C69 H69 118.9 . .
C70 C69 H69 118.9 . .
C71 C70 C69 119.1(13) . .
C71 C70 H70 120.5 . .
C69 C70 H70 120.5 . .
C70 C71 C72 120.4(10) . .
C70 C71 H71 119.8 . .
C72 C71 H71 119.8 . .
C67 C72 C71 117.9(9) . .
C67 C72 C73 119.6(9) . .
C71 C72 C73 122.4(7) . .
O11 C73 C74 124.2(7) . .
O11 C73 C72 117.5(7) . .
C74 C73 C72 118.3(7) . .
C75 C74 C73 124.2(7) . .
C75 C74 H74 117.9 . .
C73 C74 H74 117.9 . .
O12 C75 C74 125.4(6) . .
O12 C75 C76 113.9(6) . .
C74 C75 C76 120.7(7) . .
C81 C76 C77 118.9(6) . .
C81 C76 C75 119.8(6) . .
C77 C76 C75 121.3(7) . .
C76 C77 C78 121.2(7) . .
C76 C77 H77 119.4 . .
C78 C77 H77 119.4 . .
C79 C78 C77 118.6(8) . .
C79 C78 H78 120.7 . .
C77 C78 H78 120.7 . .
C80 C79 C78 120.5(7) . .
C80 C79 H79 119.7 . .
C78 C79 H79 119.7 . .
C79 C80 C81 120.3(8) . .
C79 C80 H80 119.9 . .
C81 C80 H80 119.9 . .
C76 C81 C80 120.5(7) . .
C76 C81 H81 119.7 . .
C80 C81 H81 119.7 . .
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 109.0 . .
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 N1 1.942(5) .
Cu1 N4 1.947(5) .
Cu1 O3 1.953(4) .
Cu1 O2 1.965(4) .
Cu1 O14 2.423(6) .
Ni1 N2 1.995(6) .
Ni1 N3 2.014(6) .
Ni1 O3 2.022(4) .
Ni1 O2 2.043(4) .
Ni1 O4 2.102(4) 3_675
Ni1 O13 2.151(6) .
O1 N1 1.381(7) .
O1 H1 0.8402 .
O2 C7 1.327(8) .
O3 C18 1.313(7) .
O4 N4 1.392(6) .
O4 Ni1 2.103(4) 3_675
O13 C82 1.324(10) .
O13 H13 0.8524 .
O14 C83 1.457(16) .
O14 H14 0.8400 .
N1 C1 1.302(9) .
N2 C8 1.283(9) .
N2 C9 1.479(9) .
N3 C12 1.270(9) .
N3 C11 1.477(9) .
N4 C19 1.289(8) .
C1 C2 1.431(10) .
C1 H1A 0.9500 .
C2 C3 1.401(10) .
C2 C7 1.428(10) .
C3 C4 1.394(12) .
C3 H3 0.9500 .
C4 C5 1.389(12) .
C4 C20 1.529(11) .
C5 C6 1.419(10) .
C5 H5 0.9500 .
C6 C7 1.407(9) .
C6 C8 1.456(10) .
C8 H8 0.9500 .
C9 C10 1.496(13) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.537(12) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.472(9) .
C12 H12 0.9500 .
C13 C14 1.401(10) .
C13 C18 1.411(9) .
C14 C15 1.373(10) .
C14 H14A 0.9500 .
C15 C16 1.374(10) .
C15 C21 1.518(12) .
C16 C17 1.404(9) .
C16 H16 0.9500 .
C17 C18 1.419(9) .
C17 C19 1.447(8) .
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 .
Ho1 O7 2.299(5) .
Ho1 O10 2.318(5) .
Ho1 O5 2.331(4) .
Ho1 O12 2.338(5) .
Ho1 O9 2.346(4) .
Ho1 O11 2.346(5) .
Ho1 O8 2.369(5) .
Ho1 O6 2.389(5) .
O5 C28 1.259(8) .
O6 C30 1.263(8) .
O7 C43 1.267(8) .
O8 C45 1.264(8) .
O9 C58 1.257(8) .
O10 C60 1.274(8) .
O11 C73 1.260(9) .
O12 C75 1.289(8) .
C22 C27 1.379(11) .
C22 C23 1.388(12) .
C22 H22 0.9500 .
C23 C24 1.387(16) .
C23 H23 0.9500 .
C24 C25 1.339(17) .
C24 H24 0.9500 .
C25 C26 1.393(12) .
C25 H25 0.9500 .
C26 C27 1.389(11) .
C26 H26 0.9500 .
C27 C28 1.496(10) .
C28 C29 1.403(10) .
C29 C30 1.392(9) .
C29 H29 0.9500 .
C30 C31 1.499(10) .
C31 C36 1.399(10) .
C31 C32 1.400(10) .
C32 C33 1.382(11) .
C32 H32 0.9500 .
C33 C34 1.363(12) .
C33 H33 0.9500 .
C34 C35 1.384(12) .
C34 H34 0.9500 .
C35 C36 1.377(11) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.386(10) .
C37 C42 1.388(10) .
C37 H37 0.9500 .
C38 C39 1.350(11) .
C38 H38 0.9500 .
C39 C40 1.378(11) .
C39 H39 0.9500 .
C40 C41 1.378(10) .
C40 H40 0.9500 .
C41 C42 1.393(10) .
C41 H41 0.9500 .
C42 C43 1.506(9) .
C43 C44 1.407(10) .
C44 C45 1.398(10) .
C44 H44 0.9500 .
C45 C46 1.502(10) .
C46 C47 1.381(10) .
C46 C51 1.406(12) .
C47 C48 1.371(11) .
C47 H47 0.9500 .
C48 C49 1.365(13) .
C48 H48 0.9500 .
C49 C50 1.389(12) .
C49 H49 0.9500 .
C50 C51 1.395(11) .
C50 H50 0.9500 .
C51 H51 0.9500 .
C52 C57 1.384(10) .
C52 C53 1.400(10) .
C52 H52 0.9500 .
C53 C54 1.340(14) .
C53 H53 0.9500 .
C54 C55 1.354(13) .
C54 H54 0.9500 .
C55 C56 1.387(10) .
C55 H55 0.9500 .
C56 C57 1.386(10) .
C56 H56 0.9500 .
C57 C58 1.511(8) .
C58 C59 1.398(9) .
C59 C60 1.395(9) .
C59 H59 0.9500 .
C60 C61 1.502(9) .
C61 C66 1.383(9) .
C61 C62 1.408(9) .
C62 C63 1.368(10) .
C62 H62 0.9500 .
C63 C64 1.371(10) .
C63 H63 0.9500 .
C64 C65 1.401(11) .
C64 H64 0.9500 .
C65 C66 1.399(10) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 C72 1.371(11) .
C67 C68 1.405(14) .
C67 H67 0.9500 .
C68 C69 1.370(17) .
C68 H68 0.9500 .
C69 C70 1.397(17) .
C69 H69 0.9500 .
C70 C71 1.383(12) .
C70 H70 0.9500 .
C71 C72 1.420(13) .
C71 H71 0.9500 .
C72 C73 1.489(11) .
C73 C74 1.414(10) .
C74 C75 1.369(10) .
C74 H74 0.9500 .
C75 C76 1.500(9) .
C76 C81 1.381(10) .
C76 C77 1.386(10) .
C77 C78 1.409(10) .
C77 H77 0.9500 .
C78 C79 1.383(11) .
C78 H78 0.9500 .
C79 C80 1.381(11) .
C79 H79 0.9500 .
C80 C81 1.392(10) .
C80 H80 0.9500 .
C81 H81 0.9500 .
O15 C84 1.407(11) .
O15 H15 0.8400 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
O16 C85 1.373(11) .
O16 H16A 0.8402 .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
O17 C86 1.473(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 86.3(5) 3_675
Ni1 O4 N4 Cu1 -94.9(4) 3_675
O1 N1 C1 C2 179.2(7) .
Cu1 N1 C1 C2 -5.2(11) .
N1 C1 C2 C3 -174.0(7) .
N1 C1 C2 C7 0.6(12) .
C7 C2 C3 C4 -0.5(12) .
C1 C2 C3 C4 174.3(7) .
C2 C3 C4 C5 -1.7(12) .
C2 C3 C4 C20 178.7(8) .
C3 C4 C5 C6 3.2(12) .
C20 C4 C5 C6 -177.2(7) .
C4 C5 C6 C7 -2.5(11) .
C4 C5 C6 C8 178.0(7) .
Cu1 O2 C7 C6 171.5(5) .
Ni1 O2 C7 C6 3.4(9) .
Cu1 O2 C7 C2 -7.2(9) .
Ni1 O2 C7 C2 -175.3(5) .
C5 C6 C7 O2 -178.5(6) .
C8 C6 C7 O2 0.9(10) .
C5 C6 C7 C2 0.2(10) .
C8 C6 C7 C2 179.6(6) .
C3 C2 C7 O2 180.0(6) .
C1 C2 C7 O2 5.7(11) .
C3 C2 C7 C6 1.3(10) .
C1 C2 C7 C6 -173.1(7) .
C9 N2 C8 C6 178.1(7) .
Ni1 N2 C8 C6 -3.8(10) .
C7 C6 C8 N2 -0.7(11) .
C5 C6 C8 N2 178.8(7) .
C8 N2 C9 C10 143.8(8) .
Ni1 N2 C9 C10 -34.3(10) .
N2 C9 C10 C11 76.3(10) .
C12 N3 C11 C10 -158.9(9) .
Ni1 N3 C11 C10 23.1(12) .
C9 C10 C11 N3 -69.1(11) .
C11 N3 C12 C13 178.2(9) .
Ni1 N3 C12 C13 -3.8(13) .
N3 C12 C13 C14 -178.0(9) .
N3 C12 C13 C18 -5.2(15) .
C18 C13 C14 C15 -0.6(13) .
C12 C13 C14 C15 172.5(9) .
C13 C14 C15 C16 -2.0(14) .
C13 C14 C15 C21 -178.3(9) .
C14 C15 C16 C17 3.5(13) .
C21 C15 C16 C17 179.8(8) .
C15 C16 C17 C18 -2.2(11) .
C15 C16 C17 C19 -173.9(7) .
Cu1 O3 C18 C13 171.4(5) .
Ni1 O3 C18 C13 -0.8(9) .
Cu1 O3 C18 C17 -10.5(9) .
Ni1 O3 C18 C17 177.3(4) .
C14 C13 C18 O3 180.0(7) .
C12 C13 C18 O3 7.6(12) .
C14 C13 C18 C17 1.9(11) .
C12 C13 C18 C17 -170.6(7) .
C16 C17 C18 O3 -178.6(6) .
C19 C17 C18 O3 -7.8(10) .
C16 C17 C18 C13 -0.5(10) .
C19 C17 C18 C13 170.4(6) .
O4 N4 C19 C17 -170.3(6) .
Cu1 N4 C19 C17 10.9(9) .
C16 C17 C19 N4 178.7(6) .
C18 C17 C19 N4 7.5(10) .
C27 C22 C23 C24 1.1(13) .
C22 C23 C24 C25 -2.6(15) .
C23 C24 C25 C26 1.1(17) .
C24 C25 C26 C27 1.9(16) .
C23 C22 C27 C26 1.8(11) .
C23 C22 C27 C28 -175.8(7) .
C25 C26 C27 C22 -3.3(12) .
C25 C26 C27 C28 174.3(8) .
Ho1 O5 C28 C29 -37.3(10) .
Ho1 O5 C28 C27 140.8(5) .
C22 C27 C28 O5 -23.0(9) .
C26 C27 C28 O5 159.4(7) .
C22 C27 C28 C29 155.2(7) .
C26 C27 C28 C29 -22.4(11) .
O5 C28 C29 C30 4.1(12) .
C27 C28 C29 C30 -174.0(7) .
Ho1 O6 C30 C29 15.0(11) .
Ho1 O6 C30 C31 -164.0(5) .
C28 C29 C30 O6 7.0(12) .
C28 C29 C30 C31 -173.9(7) .
O6 C30 C31 C36 29.6(10) .
C29 C30 C31 C36 -149.6(7) .
O6 C30 C31 C32 -150.4(7) .
C29 C30 C31 C32 30.4(11) .
C36 C31 C32 C33 0.4(12) .
C30 C31 C32 C33 -179.6(7) .
C31 C32 C33 C34 0.1(14) .
C32 C33 C34 C35 -0.6(14) .
C33 C34 C35 C36 0.7(13) .
C34 C35 C36 C31 -0.2(13) .
C32 C31 C36 C35 -0.3(12) .
C30 C31 C36 C35 179.7(7) .
C42 C37 C38 C39 2.2(13) .
C37 C38 C39 C40 -0.7(14) .
C38 C39 C40 C41 -0.7(13) .
C39 C40 C41 C42 0.6(12) .
C38 C37 C42 C41 -2.2(11) .
C38 C37 C42 C43 172.1(7) .
C40 C41 C42 C37 0.8(11) .
C40 C41 C42 C43 -173.2(7) .
Ho1 O7 C43 C44 43.5(11) .
Ho1 O7 C43 C42 -136.8(6) .
C37 C42 C43 O7 -18.3(11) .
C41 C42 C43 O7 155.7(7) .
C37 C42 C43 C44 161.4(8) .
C41 C42 C43 C44 -24.6(12) .
O7 C43 C44 C45 -13.8(13) .
C42 C43 C44 C45 166.5(7) .
Ho1 O8 C45 C44 -15.7(13) .
Ho1 O8 C45 C46 161.0(5) .
C43 C44 C45 O8 0.6(14) .
C43 C44 C45 C46 -176.1(7) .
O8 C45 C46 C47 143.0(7) .
C44 C45 C46 C47 -39.9(11) .
O8 C45 C46 C51 -41.3(10) .
C44 C45 C46 C51 135.8(8) .
C51 C46 C47 C48 -1.0(11) .
C45 C46 C47 C48 174.6(7) .
C46 C47 C48 C49 0.6(13) .
C47 C48 C49 C50 -1.4(14) .
C48 C49 C50 C51 2.6(14) .
C49 C50 C51 C46 -3.1(13) .
C47 C46 C51 C50 2.2(12) .
C45 C46 C51 C50 -173.7(7) .
C57 C52 C53 C54 -2.9(12) .
C52 C53 C54 C55 1.1(14) .
C53 C54 C55 C56 0.3(13) .
C54 C55 C56 C57 0.1(12) .
C53 C52 C57 C56 3.2(11) .
C53 C52 C57 C58 -174.3(6) .
C55 C56 C57 C52 -1.9(10) .
C55 C56 C57 C58 175.5(7) .
Ho1 O9 C58 C59 12.2(11) .
Ho1 O9 C58 C57 -168.7(4) .
C52 C57 C58 O9 24.4(9) .
C56 C57 C58 O9 -153.0(6) .
C52 C57 C58 C59 -156.4(7) .
C56 C57 C58 C59 26.2(10) .
O9 C58 C59 C60 10.2(11) .
C57 C58 C59 C60 -168.9(7) .
Ho1 O10 C60 C59 -36.0(10) .
Ho1 O10 C60 C61 139.9(5) .
C58 C59 C60 O10 1.9(12) .
C58 C59 C60 C61 -173.9(7) .
O10 C60 C61 C66 -27.3(9) .
C59 C60 C61 C66 148.8(7) .
O10 C60 C61 C62 155.2(7) .
C59 C60 C61 C62 -28.6(10) .
C66 C61 C62 C63 2.1(10) .
C60 C61 C62 C63 179.6(7) .
C61 C62 C63 C64 -3.6(11) .
C62 C63 C64 C65 3.0(11) .
C63 C64 C65 C66 -0.9(12) .
C62 C61 C66 C65 -0.1(10) .
C60 C61 C66 C65 -177.6(6) .
C64 C65 C66 C61 -0.5(11) .
C72 C67 C68 C69 5.6(16) .
C67 C68 C69 C70 -3.4(18) .
C68 C69 C70 C71 0.1(18) .
C69 C70 C71 C72 1.3(16) .
C68 C67 C72 C71 -4.3(14) .
C68 C67 C72 C73 175.9(9) .
C70 C71 C72 C67 0.7(14) .
C70 C71 C72 C73 -179.5(9) .
Ho1 O11 C73 C74 -17.0(11) .
Ho1 O11 C73 C72 166.6(5) .
C67 C72 C73 O11 37.5(10) .
C71 C72 C73 O11 -142.4(8) .
C67 C72 C73 C74 -139.2(8) .
C71 C72 C73 C74 41.0(11) .
O11 C73 C74 C75 0.3(12) .
C72 C73 C74 C75 176.7(7) .
Ho1 O12 C75 C74 8.3(11) .
Ho1 O12 C75 C76 -171.6(4) .
C73 C74 C75 O12 3.8(12) .
C73 C74 C75 C76 -176.3(7) .
O12 C75 C76 C81 36.2(9) .
C74 C75 C76 C81 -143.7(7) .
O12 C75 C76 C77 -142.2(7) .
C74 C75 C76 C77 37.8(10) .
C81 C76 C77 C78 -0.1(12) .
C75 C76 C77 C78 178.4(7) .
C76 C77 C78 C79 0.3(13) .
C77 C78 C79 C80 0.2(13) .
C78 C79 C80 C81 -0.9(13) .
C77 C76 C81 C80 -0.6(11) .
C75 C76 C81 C80 -179.1(6) .
C79 C80 C81 C76 1.1(12) .
