#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/65/7056536.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_7056536
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            'C170 H166 Cu2 Gd2 N8 Ni2 O34'
_chemical_formula_weight         3424.10
_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    7182
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.98
_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 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0832
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_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            34533
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.914
_exptl_absorpt_coefficient_mu    1.383
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_colour            'yellow brown'
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3512
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.572
_refine_diff_density_min         -1.640
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     988
_refine_ls_number_reflns         13632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.257
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.0699
_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)+(0.0959P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.2161
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8007
_reflns_number_total             13632
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj01955f2.cif
_cod_data_source_block           1
_cod_database_code               7056536
#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   0.819
_shelx_estimated_absorpt_t_max   0.852
#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 0.56854(7) 0.49044(5) 0.07376(5) 0.0390(3) Uani 1 1 d . .
Ni1 Ni 0.42189(7) 0.51203(6) 0.12122(6) 0.0378(3) Uani 1 1 d . .
O1 O 0.6878(4) 0.4148(3) 0.0418(3) 0.0535(19) Uani 1 1 d . .
H1 H 0.6790 0.4407 0.0139 0.080 Uiso 1 1 d R U
O2 O 0.5030(4) 0.4457(3) 0.1183(3) 0.0398(15) Uani 1 1 d . .
O3 O 0.4957(4) 0.5564(3) 0.0791(3) 0.0403(16) Uani 1 1 d . .
O4 O 0.6509(4) 0.5096(3) -0.0244(3) 0.0397(15) Uani 1 1 d . .
O13 O 0.5085(4) 0.5325(4) 0.2139(3) 0.063(2) Uani 1 1 d . .
H13 H 0.5523 0.5242 0.2045 0.094 Uiso 1 1 d R U
O15 O 0.6538(4) 0.5207(4) 0.1887(4) 0.067(2) Uani 1 1 d . .
H15 H 0.6832 0.5495 0.1883 0.100 Uiso 1 1 d R U
N1 N 0.6300(4) 0.4163(4) 0.0742(4) 0.0369(18) Uani 1 1 d . .
N2 N 0.3641(5) 0.4540(4) 0.1645(4) 0.045(2) Uani 1 1 d . .
N3 N 0.3605(5) 0.5877(4) 0.1252(4) 0.044(2) Uani 1 1 d . .
N4 N 0.6090(4) 0.5398(3) 0.0148(4) 0.0391(19) Uani 1 1 d . .
C1 C 0.6287(6) 0.3666(5) 0.1065(5) 0.046(3) Uani 1 1 d . .
H1A H 0.6667 0.3378 0.1036 0.055 Uiso 1 1 calc R U
C2 C 0.5765(6) 0.3519(5) 0.1449(5) 0.042(2) Uani 1 1 d . .
C3 C 0.5877(6) 0.2972(5) 0.1796(5) 0.049(3) Uani 1 1 d . .
H3 H 0.6316 0.2740 0.1773 0.059 Uiso 1 1 calc R U
C4 C 0.5398(7) 0.2760(5) 0.2156(5) 0.055(3) Uani 1 1 d . .
C5 C 0.4752(6) 0.3140(4) 0.2143(5) 0.046(3) Uani 1 1 d . .
H5 H 0.4387 0.3017 0.2372 0.055 Uiso 1 1 calc R U
C6 C 0.4604(6) 0.3684(4) 0.1819(5) 0.043(2) Uani 1 1 d . .
C7 C 0.5128(6) 0.3907(4) 0.1481(4) 0.037(2) Uani 1 1 d . .
C8 C 0.3891(6) 0.4006(5) 0.1859(5) 0.047(3) Uani 1 1 d . .
H8 H 0.3558 0.3802 0.2069 0.056 Uiso 1 1 calc R U
C9 C 0.2894(6) 0.4731(5) 0.1727(6) 0.054(3) Uani 1 1 d . .
H9A H 0.2708 0.4453 0.2007 0.064 Uiso 1 1 calc R U
H9B H 0.2509 0.4734 0.1315 0.064 Uiso 1 1 calc R U
C10 C 0.2958(6) 0.5337(5) 0.2007(5) 0.052(3) Uani 1 1 d . .
H10A H 0.3462 0.5366 0.2325 0.063 Uiso 1 1 calc R U
H10B H 0.2538 0.5386 0.2231 0.063 Uiso 1 1 calc R U
C11 C 0.2905(7) 0.5885(5) 0.1509(6) 0.055(3) Uani 1 1 d . .
H11A H 0.2429 0.5845 0.1163 0.066 Uiso 1 1 calc R U
H11B H 0.2876 0.6264 0.1726 0.066 Uiso 1 1 calc R U
C12 C 0.3791(6) 0.6423(5) 0.1069(5) 0.045(2) Uani 1 1 d . .
H12 H 0.3486 0.6741 0.1159 0.053 Uiso 1 1 calc R U
C13 C 0.4390(5) 0.6572(4) 0.0758(5) 0.039(2) Uani 1 1 d . .
C14 C 0.4388(6) 0.7176(5) 0.0555(5) 0.045(3) Uani 1 1 d . .
H14 H 0.4021 0.7436 0.0665 0.054 Uiso 1 1 calc R U
C15 C 0.4895(6) 0.7408(5) 0.0203(5) 0.046(3) Uani 1 1 d . .
C16 C 0.5404(6) 0.6998(5) 0.0070(5) 0.046(3) Uani 1 1 d . .
H16 H 0.5746 0.7124 -0.0178 0.055 Uiso 1 1 calc R U
C17 C 0.5466(6) 0.6386(5) 0.0276(4) 0.040(2) Uani 1 1 d . .
C18 C 0.4948(5) 0.6155(4) 0.0630(4) 0.037(2) Uani 1 1 d . .
C19 C 0.5986(5) 0.5976(5) 0.0036(4) 0.038(2) Uani 1 1 d . .
H19 H 0.6280 0.6145 -0.0230 0.045 Uiso 1 1 calc R U
C20 C 0.5589(8) 0.2193(6) 0.2579(6) 0.077(4) Uani 1 1 d . .
H20A H 0.6002 0.1967 0.2456 0.115 Uiso 1 1 calc R U
H20B H 0.5119 0.1949 0.2522 0.115 Uiso 1 1 calc R U
H20C H 0.5765 0.2309 0.3021 0.115 Uiso 1 1 calc R U
C21 C 0.4818(8) 0.8057(5) -0.0022(6) 0.072(4) Uani 1 1 d . .
H21A H 0.5329 0.8249 0.0099 0.108 Uiso 1 1 calc R U
H21B H 0.4449 0.8263 0.0174 0.108 Uiso 1 1 calc R U
H21C H 0.4625 0.8069 -0.0480 0.108 Uiso 1 1 calc R U
C82 C 0.5133(9) 0.5799(6) 0.2549(7) 0.095(5) Uani 1 1 d . .
H82A H 0.5101 0.6168 0.2313 0.143 Uiso 1 1 calc R U
H82B H 0.5631 0.5782 0.2866 0.143 Uiso 1 1 calc R U
H82C H 0.4701 0.5779 0.2758 0.143 Uiso 1 1 calc R U
C84 C 0.6972(8) 0.4745(6) 0.2385(6) 0.081(4) Uani 1 1 d . .
H84A H 0.7393 0.4560 0.2233 0.122 Uiso 1 1 calc R U
H84B H 0.6601 0.4444 0.2447 0.122 Uiso 1 1 calc R U
H84C H 0.7192 0.4945 0.2785 0.122 Uiso 1 1 calc R U
Gd1 Gd 0.19831(3) 0.32598(2) 0.30041(2) 0.03410(16) Uani 1 1 d . .
O5 O 0.2372(4) 0.3215(3) 0.2028(3) 0.0402(15) Uani 1 1 d . .
O6 O 0.1003(4) 0.3780(3) 0.2135(3) 0.0411(16) Uani 1 1 d . .
O7 O 0.1409(4) 0.2359(3) 0.2517(3) 0.0435(16) Uani 1 1 d . .
O8 O 0.0718(4) 0.3135(3) 0.3214(3) 0.0443(17) Uani 1 1 d . .
O9 O 0.2994(4) 0.2508(3) 0.3261(3) 0.0490(18) Uani 1 1 d . .
O10 O 0.2327(4) 0.3059(3) 0.4141(3) 0.0455(17) Uani 1 1 d . .
O11 O 0.3167(4) 0.3834(3) 0.3217(3) 0.0466(17) Uani 1 1 d . .
O12 O 0.1829(4) 0.4210(3) 0.3475(3) 0.0410(16) Uani 1 1 d . .
C22 C 0.2954(7) 0.2416(5) 0.1291(6) 0.054(3) Uani 1 1 d . .
H22 H 0.3116 0.2396 0.1737 0.065 Uiso 1 1 calc R U
C23 C 0.3307(8) 0.2048(6) 0.0895(8) 0.076(4) Uani 1 1 d . .
H23 H 0.3709 0.1781 0.1083 0.091 Uiso 1 1 calc R U
C24 C 0.3059(9) 0.2083(7) 0.0238(8) 0.082(4) Uani 1 1 d . .
H24 H 0.3282 0.1823 -0.0010 0.098 Uiso 1 1 calc R U
C25 C 0.2470(9) 0.2505(7) -0.0079(7) 0.084(4) Uani 1 1 d . .
H25 H 0.2323 0.2536 -0.0524 0.101 Uiso 1 1 calc R U
C26 C 0.2131(8) 0.2864(6) 0.0305(6) 0.071(4) Uani 1 1 d . .
H26 H 0.1748 0.3147 0.0120 0.085 Uiso 1 1 calc R U
C27 C 0.2368(7) 0.2802(5) 0.0990(6) 0.057(3) Uani 1 1 d . .
C28 C 0.1974(7) 0.3174(4) 0.1434(5) 0.047(3) Uani 1 1 d . .
C29 C 0.1215(6) 0.3396(5) 0.1157(4) 0.045(3) Uani 1 1 d . .
H29 H 0.0995 0.3327 0.0723 0.054 Uiso 1 1 calc R U
C30 C 0.0781(6) 0.3712(4) 0.1505(5) 0.040(2) Uani 1 1 d . .
C31 C 0.0006(6) 0.3993(4) 0.1146(4) 0.039(2) Uani 1 1 d . .
C32 C -0.0120(6) 0.4243(5) 0.0525(5) 0.051(3) Uani 1 1 d . .
H32 H 0.0295 0.4223 0.0319 0.062 Uiso 1 1 calc R U
C33 C -0.0826(6) 0.4519(5) 0.0200(5) 0.055(3) Uani 1 1 d . .
H33 H -0.0881 0.4675 -0.0211 0.066 Uiso 1 1 calc R U
C34 C -0.1419(7) 0.4553(5) 0.0492(5) 0.059(3) Uani 1 1 d . .
H34 H -0.1896 0.4742 0.0298 0.071 Uiso 1 1 calc R U
C35 C -0.1299(7) 0.4290(5) 0.1116(5) 0.057(3) Uani 1 1 d . .
H35 H -0.1716 0.4305 0.1320 0.069 Uiso 1 1 calc R U
C36 C -0.0599(6) 0.4014(5) 0.1431(5) 0.045(2) Uani 1 1 d . .
H36 H -0.0550 0.3846 0.1836 0.054 Uiso 1 1 calc R U
C37 C 0.1282(6) 0.1644(5) 0.1455(6) 0.055(3) Uani 1 1 d . .
H37 H 0.1760 0.1656 0.1768 0.066 Uiso 1 1 calc R U
C38 C 0.1246(7) 0.1375(5) 0.0855(6) 0.064(3) Uani 1 1 d . .
H38 H 0.1712 0.1215 0.0780 0.077 Uiso 1 1 calc R U
C39 C 0.0568(8) 0.1335(6) 0.0380(6) 0.069(4) Uani 1 1 d . .
H39 H 0.0573 0.1152 -0.0009 0.083 Uiso 1 1 calc R U
C40 C -0.0121(8) 0.1570(6) 0.0483(5) 0.069(4) Uani 1 1 d . .
H40 H -0.0595 0.1548 0.0167 0.083 Uiso 1 1 calc R U
C41 C -0.0095(7) 0.1837(5) 0.1063(5) 0.056(3) Uani 1 1 d . .
H41 H -0.0562 0.1999 0.1134 0.067 Uiso 1 1 calc R U
C42 C 0.0626(6) 0.1879(4) 0.1567(5) 0.041(2) Uani 1 1 d . .
C43 C 0.0696(6) 0.2243(4) 0.2185(4) 0.038(2) Uani 1 1 d . .
C44 C 0.0058(6) 0.2429(4) 0.2385(4) 0.043(2) Uani 1 1 d . .
H44 H -0.0441 0.2287 0.2170 0.051 Uiso 1 1 calc R U
C45 C 0.0105(6) 0.2835(4) 0.2910(4) 0.037(2) Uani 1 1 d . .
C46 C -0.0647(6) 0.2967(5) 0.3088(4) 0.038(2) Uani 1 1 d . .
C47 C -0.1158(6) 0.2488(5) 0.3129(4) 0.051(3) Uani 1 1 d . .
H47 H -0.1014 0.2093 0.3074 0.061 Uiso 1 1 calc R U
C48 C -0.1882(7) 0.2627(7) 0.3254(5) 0.064(4) Uani 1 1 d . .
H48 H -0.2237 0.2322 0.3286 0.077 Uiso 1 1 calc R U
C49 C -0.2083(7) 0.3216(6) 0.3330(5) 0.063(3) Uani 1 1 d . .
H49 H -0.2575 0.3299 0.3416 0.075 Uiso 1 1 calc R U
C50 C -0.1579(7) 0.3691(6) 0.3285(5) 0.063(3) Uani 1 1 d . .
H50 H -0.1733 0.4086 0.3324 0.076 Uiso 1 1 calc R U
C51 C -0.0853(6) 0.3557(5) 0.3182(4) 0.045(3) Uani 1 1 d . .
H51 H -0.0491 0.3864 0.3175 0.054 Uiso 1 1 calc R U
C52 C 0.3755(6) 0.1447(5) 0.3064(6) 0.053(3) Uani 1 1 d . .
H52 H 0.3308 0.1552 0.2745 0.064 Uiso 1 1 calc R U
C53 C 0.4244(8) 0.0957(6) 0.2974(7) 0.074(4) Uani 1 1 d . .
H53 H 0.4097 0.0724 0.2605 0.088 Uiso 1 1 calc R U
C54 C 0.4932(7) 0.0823(5) 0.3428(5) 0.056(3) Uani 1 1 d . .
H54 H 0.5250 0.0505 0.3359 0.067 Uiso 1 1 calc R U
C55 C 0.5156(8) 0.1159(6) 0.3987(6) 0.073(4) Uani 1 1 d . .
H55 H 0.5629 0.1067 0.4284 0.087 Uiso 1 1 calc R U
C56 C 0.4682(7) 0.1638(5) 0.4114(5) 0.059(3) Uani 1 1 d . .
H56 H 0.4834 0.1861 0.4490 0.071 Uiso 1 1 calc R U
C57 C 0.3961(6) 0.1770(5) 0.3648(5) 0.045(2) Uani 1 1 d . .
C58 C 0.3402(5) 0.2240(4) 0.3759(4) 0.032(2) Uani 1 1 d . .
C59 C 0.3346(6) 0.2346(5) 0.4409(5) 0.049(3) Uani 1 1 d . .
H59 H 0.3683 0.2135 0.4741 0.059 Uiso 1 1 calc R U
C60 C 0.2814(5) 0.2746(4) 0.4555(4) 0.033(2) Uani 1 1 d . .
C61 C 0.2802(5) 0.2819(5) 0.5264(4) 0.043(3) Uani 1 1 d . .
C62 C 0.2972(6) 0.2351(5) 0.5725(5) 0.047(3) Uani 1 1 d . .
H62 H 0.3107 0.1971 0.5604 0.056 Uiso 1 1 calc R U
C63 C 0.2939(6) 0.2455(5) 0.6367(5) 0.053(3) Uani 1 1 d . .
H63 H 0.3038 0.2146 0.6667 0.063 Uiso 1 1 calc R U
C64 C 0.2757(6) 0.3023(6) 0.6543(5) 0.058(3) Uani 1 1 d . .
H64 H 0.2753 0.3100 0.6968 0.069 Uiso 1 1 calc R U
C65 C 0.2577(7) 0.3484(6) 0.6087(5) 0.067(4) Uani 1 1 d . .
H65 H 0.2439 0.3861 0.6211 0.081 Uiso 1 1 calc R U
C66 C 0.2603(6) 0.3388(5) 0.5455(5) 0.050(3) Uani 1 1 d . .
H66 H 0.2489 0.3700 0.5159 0.061 Uiso 1 1 calc R U
C67 C 0.4801(7) 0.3865(6) 0.3560(5) 0.061(3) Uani 1 1 d . .
H67 H 0.4559 0.3506 0.3400 0.073 Uiso 1 1 calc R U
C68 C 0.5593(7) 0.3957(8) 0.3614(6) 0.085(5) Uani 1 1 d . .
H68 H 0.5899 0.3656 0.3493 0.102 Uiso 1 1 calc R U
C69 C 0.5947(7) 0.4499(8) 0.3848(6) 0.078(4) Uani 1 1 d . .
H69 H 0.6482 0.4558 0.3858 0.093 Uiso 1 1 calc R U
C70 C 0.5548(7) 0.4938(7) 0.4059(6) 0.074(4) Uani 1 1 d . .
H70 H 0.5807 0.5285 0.4239 0.089 Uiso 1 1 calc R U
C71 C 0.4734(6) 0.4861(6) 0.4004(5) 0.061(3) Uani 1 1 d . .
H71 H 0.4437 0.5164 0.4133 0.074 Uiso 1 1 calc R U
C72 C 0.4367(6) 0.4324(5) 0.3752(4) 0.046(3) Uani 1 1 d . .
C73 C 0.3503(6) 0.4224(5) 0.3664(4) 0.040(2) Uani 1 1 d . .
C74 C 0.3104(6) 0.4531(5) 0.4052(5) 0.044(2) Uani 1 1 d . .
H74 H 0.3389 0.4765 0.4388 0.053 Uiso 1 1 calc R U
C75 C 0.2292(6) 0.4492(4) 0.3944(4) 0.039(2) Uani 1 1 d . .
C76 C 0.1923(6) 0.4777(4) 0.4427(4) 0.039(2) Uani 1 1 d . .
C77 C 0.2235(6) 0.5280(4) 0.4828(5) 0.047(3) Uani 1 1 d . .
H77 H 0.2696 0.5465 0.4773 0.056 Uiso 1 1 calc R U
C78 C 0.1884(6) 0.5500(5) 0.5289(5) 0.053(3) Uani 1 1 d . .
H78 H 0.2088 0.5832 0.5538 0.064 Uiso 1 1 calc R U
C79 C 0.1218(7) 0.5205(5) 0.5363(6) 0.062(3) Uani 1 1 d . .
H79 H 0.0965 0.5336 0.5674 0.074 Uiso 1 1 calc R U
C80 C 0.0900(6) 0.4698(5) 0.4972(5) 0.051(3) Uani 1 1 d . .
H80 H 0.0452 0.4499 0.5035 0.061 Uiso 1 1 calc R U
C81 C 0.1257(6) 0.4511(5) 0.4510(5) 0.049(3) Uani 1 1 d . .
H81 H 0.1038 0.4192 0.4245 0.058 Uiso 1 1 calc R U
O14 O 0.7232(5) 0.0935(4) 0.3019(5) 0.086(3) Uani 1 1 d . .
H14A H 0.6916 0.0682 0.2833 0.128 Uiso 1 1 d R U
C83 C 0.7121(9) 0.1019(8) 0.3622(8) 0.108(5) Uani 1 1 d . .
H83A H 0.6628 0.1227 0.3595 0.162 Uiso 1 1 calc R U
H83B H 0.7554 0.1251 0.3872 0.162 Uiso 1 1 calc R U
H83C H 0.7104 0.0636 0.3824 0.162 Uiso 1 1 calc R U
O16 O 0.5886(5) 0.0405(4) 0.2146(5) 0.089(3) Uani 1 1 d . .
H16A H 0.5904 0.0050 0.2048 0.134 Uiso 1 1 d R U
C85 C 0.5547(10) 0.0748(8) 0.1581(7) 0.109(6) Uani 1 1 d . .
H85A H 0.5174 0.0503 0.1284 0.164 Uiso 1 1 calc R U
H85B H 0.5962 0.0877 0.1386 0.164 Uiso 1 1 calc R U
H85C H 0.5277 0.1092 0.1696 0.164 Uiso 1 1 calc R U
O17 O 0.0376(4) 0.4701(3) 0.2797(3) 0.0542(19) Uani 1 1 d . .
H17A H 0.0640 0.4702 0.3188 0.081 Uiso 1 1 d R U
H17B H 0.0476 0.4463 0.2515 0.081 Uiso 1 1 d R 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'
Gd Gd -0.1653 3.9035 '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
O2 Cu1 N4 165.7(3) . .
O2 Cu1 O3 84.0(3) . .
N4 Cu1 O3 87.2(3) . .
O2 Cu1 N1 86.8(3) . .
N4 Cu1 N1 101.5(3) . .
O3 Cu1 N1 170.8(3) . .
O2 Cu1 O15 86.1(2) . .
N4 Cu1 O15 105.0(3) . .
O3 Cu1 O15 88.6(3) . .
N1 Cu1 O15 91.8(3) . .
O2 Cu1 Ni1 42.78(19) . .
N4 Cu1 Ni1 127.1(2) . .
O3 Cu1 Ni1 41.29(17) . .
N1 Cu1 Ni1 129.5(2) . .
O15 Cu1 Ni1 88.24(16) . .
N2 Ni1 O3 168.3(3) . .
N2 Ni1 N3 101.2(3) . .
O3 Ni1 N3 90.3(3) . .
N2 Ni1 O2 88.3(3) . .
O3 Ni1 O2 80.0(3) . .
N3 Ni1 O2 168.9(3) . .
N2 Ni1 O4 93.5(3) . 3_665
O3 Ni1 O4 87.9(2) . 3_665
N3 Ni1 O4 92.1(3) . 3_665
O2 Ni1 O4 93.0(2) . 3_665
N2 Ni1 O13 91.2(3) . .
O3 Ni1 O13 86.4(3) . .
N3 Ni1 O13 92.2(3) . .
O2 Ni1 O13 81.8(3) . .
O4 Ni1 O13 172.9(2) 3_665 .
N2 Ni1 Cu1 128.0(3) . .
O3 Ni1 Cu1 40.33(18) . .
N3 Ni1 Cu1 130.6(2) . .
O2 Ni1 Cu1 39.68(17) . .
O4 Ni1 Cu1 88.98(15) 3_665 .
O13 Ni1 Cu1 83.92(19) . .
N1 O1 H1 109.2 . .
C7 O2 Cu1 132.2(6) . .
C7 O2 Ni1 129.5(5) . .
Cu1 O2 Ni1 97.5(3) . .
C18 O3 Cu1 132.8(5) . .
C18 O3 Ni1 128.7(5) . .
Cu1 O3 Ni1 98.4(3) . .
N4 O4 Ni1 114.1(5) . 3_665
C82 O13 Ni1 131.1(8) . .
C82 O13 H13 113.7 . .
Ni1 O13 H13 101.0 . .
C84 O15 Cu1 123.1(7) . .
C84 O15 H15 109.3 . .
Cu1 O15 H15 113.4 . .
C1 N1 O1 111.1(8) . .
C1 N1 Cu1 129.5(6) . .
O1 N1 Cu1 119.2(6) . .
C8 N2 C9 117.6(8) . .
C8 N2 Ni1 126.3(7) . .
C9 N2 Ni1 116.1(7) . .
C12 N3 C11 112.4(8) . .
C12 N3 Ni1 125.7(6) . .
C11 N3 Ni1 121.8(7) . .
C19 N4 O4 115.2(8) . .
C19 N4 Cu1 128.5(7) . .
O4 N4 Cu1 116.2(5) . .
N1 C1 C2 127.2(9) . .
N1 C1 H1A 116.4 . .
C2 C1 H1A 116.4 . .
C1 C2 C3 119.0(9) . .
C1 C2 C7 120.4(9) . .
C3 C2 C7 120.6(9) . .
C4 C3 C2 125.3(10) . .
C4 C3 H3 117.3 . .
C2 C3 H3 117.3 . .
C3 C4 C5 112.2(10) . .
C3 C4 C20 123.4(11) . .
C5 C4 C20 124.3(10) . .
C6 C5 C4 126.0(10) . .
C6 C5 H5 117.0 . .
C4 C5 H5 117.0 . .
C7 C6 C5 120.7(9) . .
C7 C6 C8 121.9(9) . .
C5 C6 C8 117.3(9) . .
O2 C7 C6 122.9(9) . .
O2 C7 C2 122.1(8) . .
C6 C7 C2 115.0(9) . .
N2 C8 C6 129.9(9) . .
N2 C8 H8 115.0 . .
C6 C8 H8 115.0 . .
N2 C9 C10 110.3(9) . .
N2 C9 H9A 109.6 . .
C10 C9 H9A 109.6 . .
N2 C9 H9B 109.6 . .
C10 C9 H9B 109.6 . .
H9A C9 H9B 108.1 . .
C9 C10 C11 115.9(9) . .
C9 C10 H10A 108.3 . .
C11 C10 H10A 108.3 . .
C9 C10 H10B 108.3 . .
C11 C10 H10B 108.3 . .
H10A C10 H10B 107.4 . .
N3 C11 C10 108.9(8) . .
N3 C11 H11A 109.9 . .
C10 C11 H11A 109.9 . .
N3 C11 H11B 109.9 . .
C10 C11 H11B 109.9 . .
H11A C11 H11B 108.3 . .
N3 C12 C13 127.6(9) . .
N3 C12 H12 116.2 . .
C13 C12 H12 116.2 . .
C12 C13 C14 115.0(9) . .
C12 C13 C18 123.8(9) . .
C14 C13 C18 121.1(9) . .
C15 C14 C13 124.5(9) . .
C15 C14 H14 117.7 . .
C13 C14 H14 117.7 . .
C16 C15 C14 113.2(9) . .
C16 C15 C21 126.2(10) . .
C14 C15 C21 120.5(10) . .
C15 C16 C17 125.9(9) . .
C15 C16 H16 117.0 . .
C17 C16 H16 117.0 . .
C18 C17 C16 120.4(9) . .
C18 C17 C19 119.2(9) . .
C16 C17 C19 119.7(8) . .
O3 C18 C17 121.5(8) . .
O3 C18 C13 123.5(8) . .
C17 C18 C13 114.7(9) . .
N4 C19 C17 128.1(9) . .
N4 C19 H19 115.9 . .
C17 C19 H19 115.9 . .
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 . .
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 . .
O5 Gd1 O8 130.1(2) . .
O5 Gd1 O11 77.0(2) . .
O8 Gd1 O11 145.9(2) . .
O5 Gd1 O7 75.6(2) . .
O8 Gd1 O7 71.0(2) . .
O11 Gd1 O7 142.7(2) . .
O5 Gd1 O9 79.9(2) . .
O8 Gd1 O9 122.4(2) . .
O11 Gd1 O9 77.4(2) . .
O7 Gd1 O9 73.4(2) . .
O5 Gd1 O12 120.0(2) . .
O8 Gd1 O12 79.6(2) . .
O11 Gd1 O12 67.6(2) . .
O7 Gd1 O12 149.4(2) . .
O9 Gd1 O12 132.4(2) . .
O5 Gd1 O10 147.1(2) . .
O8 Gd1 O10 78.3(2) . .
O11 Gd1 O10 85.1(2) . .
O7 Gd1 O10 105.3(2) . .
O9 Gd1 O10 69.3(2) . .
O12 Gd1 O10 76.2(2) . .
O5 Gd1 O6 69.0(2) . .
O8 Gd1 O6 72.6(2) . .
O11 Gd1 O6 107.2(2) . .
O7 Gd1 O6 85.7(2) . .
O9 Gd1 O6 146.1(2) . .
O12 Gd1 O6 77.2(2) . .
O10 Gd1 O6 143.5(2) . .
C28 O5 Gd1 132.8(6) . .
C30 O6 Gd1 133.7(6) . .
C43 O7 Gd1 131.0(6) . .
C45 O8 Gd1 130.7(6) . .
C58 O9 Gd1 138.4(6) . .
C60 O10 Gd1 140.2(6) . .
C73 O11 Gd1 134.9(5) . .
C75 O12 Gd1 130.6(6) . .
C27 C22 C23 117.2(11) . .
C27 C22 H22 121.4 . .
C23 C22 H22 121.4 . .
C24 C23 C22 120.7(13) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C23 C24 C25 122.3(13) . .
C23 C24 H24 118.9 . .
C25 C24 H24 118.9 . .
C26 C25 C24 117.0(13) . .
C26 C25 H25 121.5 . .
C24 C25 H25 121.5 . .
C25 C26 C27 120.0(13) . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C22 C27 C26 122.7(10) . .
C22 C27 C28 115.8(10) . .
C26 C27 C28 121.5(11) . .
O5 C28 C29 128.1(9) . .
O5 C28 C27 115.8(10) . .
C29 C28 C27 116.0(10) . .
C30 C29 C28 122.1(9) . .
C30 C29 H29 119.0 . .
C28 C29 H29 119.0 . .
O6 C30 C29 123.6(9) . .
O6 C30 C31 118.5(8) . .
C29 C30 C31 118.0(9) . .
C36 C31 C32 117.4(10) . .
C36 C31 C30 118.6(8) . .
C32 C31 C30 124.0(9) . .
C33 C32 C31 124.2(10) . .
C33 C32 H32 117.9 . .
C31 C32 H32 117.9 . .
C34 C33 C32 118.1(10) . .
C34 C33 H33 120.9 . .
C32 C33 H33 120.9 . .
C33 C34 C35 117.8(11) . .
C33 C34 H34 121.1 . .
C35 C34 H34 121.1 . .
C36 C35 C34 123.5(11) . .
C36 C35 H35 118.2 . .
C34 C35 H35 118.2 . .
C31 C36 C35 118.9(10) . .
C31 C36 H36 120.5 . .
C35 C36 H36 120.5 . .
C42 C37 C38 118.9(11) . .
C42 C37 H37 120.5 . .
C38 C37 H37 120.5 . .
C39 C38 C37 123.6(11) . .
C39 C38 H38 118.2 . .
C37 C38 H38 118.2 . .
C40 C39 C38 118.9(11) . .
C40 C39 H39 120.6 . .
C38 C39 H39 120.6 . .
C39 C40 C41 118.3(12) . .
C39 C40 H40 120.9 . .
C41 C40 H40 120.9 . .
C40 C41 C42 122.8(10) . .
C40 C41 H41 118.6 . .
C42 C41 H41 118.6 . .
C37 C42 C41 117.5(10) . .
C37 C42 C43 118.3(9) . .
C41 C42 C43 123.7(9) . .
O7 C43 C44 120.7(9) . .
O7 C43 C42 116.6(8) . .
C44 C43 C42 122.7(9) . .
C43 C44 C45 123.4(9) . .
C43 C44 H44 118.3 . .
C45 C44 H44 118.3 . .
O8 C45 C44 127.6(9) . .
O8 C45 C46 115.7(8) . .
C44 C45 C46 116.5(8) . .
C51 C46 C47 121.6(9) . .
C51 C46 C45 120.1(9) . .
C47 C46 C45 118.2(9) . .
C48 C47 C46 117.2(11) . .
C48 C47 H47 121.4 . .
C46 C47 H47 121.4 . .
C47 C48 C49 120.3(11) . .
C47 C48 H48 119.8 . .
C49 C48 H48 119.8 . .
C48 C49 C50 122.3(11) . .
C48 C49 H49 118.8 . .
C50 C49 H49 118.8 . .
C51 C50 C49 117.8(12) . .
C51 C50 H50 121.1 . .
C49 C50 H50 121.1 . .
C50 C51 C46 120.6(10) . .
C50 C51 H51 119.7 . .
C46 C51 H51 119.7 . .
C53 C52 C57 118.6(11) . .
C53 C52 H52 120.7 . .
C57 C52 H52 120.7 . .
C54 C53 C52 120.8(12) . .
C54 C53 H53 119.6 . .
C52 C53 H53 119.6 . .
C53 C54 C55 120.5(11) . .
C53 C54 H54 119.7 . .
C55 C54 H54 119.7 . .
C54 C55 C56 121.4(12) . .
C54 C55 H55 119.3 . .
C56 C55 H55 119.3 . .
C55 C56 C57 118.0(11) . .
C55 C56 H56 121.0 . .
C57 C56 H56 121.0 . .
C52 C57 C56 120.5(10) . .
C52 C57 C58 117.8(9) . .
C56 C57 C58 121.7(9) . .
O9 C58 C59 125.5(8) . .
O9 C58 C57 116.5(8) . .
C59 C58 C57 118.0(8) . .
C60 C59 C58 122.2(9) . .
C60 C59 H59 118.9 . .
C58 C59 H59 118.9 . .
O10 C60 C59 124.3(8) . .
O10 C60 C61 118.0(8) . .
C59 C60 C61 117.8(9) . .
C66 C61 C62 119.0(9) . .
C66 C61 C60 116.7(8) . .
C62 C61 C60 124.3(9) . .
C63 C62 C61 120.6(10) . .
C63 C62 H62 119.7 . .
C61 C62 H62 119.7 . .
C64 C63 C62 119.0(10) . .
C64 C63 H63 120.5 . .
C62 C63 H63 120.5 . .
C63 C64 C65 120.6(10) . .
C63 C64 H64 119.7 . .
C65 C64 H64 119.7 . .
C66 C65 C64 121.1(12) . .
C66 C65 H65 119.4 . .
C64 C65 H65 119.4 . .
C65 C66 C61 119.7(10) . .
C65 C66 H66 120.1 . .
C61 C66 H66 120.1 . .
C68 C67 C72 118.0(12) . .
C68 C67 H67 121.0 . .
C72 C67 H67 121.0 . .
C67 C68 C69 120.5(13) . .
C67 C68 H68 119.8 . .
C69 C68 H68 119.8 . .
C70 C69 C68 122.6(12) . .
C70 C69 H69 118.7 . .
C68 C69 H69 118.7 . .
C69 C70 C71 118.4(13) . .
C69 C70 H70 120.8 . .
C71 C70 H70 120.8 . .
C70 C71 C72 119.4(12) . .
C70 C71 H71 120.3 . .
C72 C71 H71 120.3 . .
C67 C72 C71 121.1(10) . .
C67 C72 C73 116.9(10) . .
C71 C72 C73 122.0(10) . .
O11 C73 C74 124.5(8) . .
O11 C73 C72 116.6(8) . .
C74 C73 C72 118.9(9) . .
C75 C74 C73 120.4(9) . .
C75 C74 H74 119.8 . .
C73 C74 H74 119.8 . .
O12 C75 C74 125.6(9) . .
O12 C75 C76 117.5(8) . .
C74 C75 C76 116.8(9) . .
C81 C76 C77 118.3(9) . .
C81 C76 C75 115.5(9) . .
C77 C76 C75 126.1(9) . .
C78 C77 C76 122.9(10) . .
C78 C77 H77 118.5 . .
C76 C77 H77 118.5 . .
C79 C78 C77 116.3(10) . .
C79 C78 H78 121.8 . .
C77 C78 H78 121.8 . .
C78 C79 C80 121.7(10) . .
C78 C79 H79 119.2 . .
C80 C79 H79 119.2 . .
C81 C80 C79 119.5(10) . .
C81 C80 H80 120.3 . .
C79 C80 H80 120.3 . .
C76 C81 C80 121.2(10) . .
C76 C81 H81 119.4 . .
C80 C81 H81 119.4 . .
C83 O14 H14A 109.1 . .
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 . .
C85 O16 H16A 109.2 . .
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 . .
H17A O17 H17B 123.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.926(6) .
Cu1 N4 1.930(8) .
Cu1 O3 1.956(6) .
Cu1 N1 1.961(8) .
Cu1 O15 2.637(8) .
Cu1 Ni1 2.9906(16) .
Ni1 N2 1.993(8) .
Ni1 O3 1.995(6) .
Ni1 N3 2.004(8) .
Ni1 O2 2.049(6) .
Ni1 O4 2.207(6) 3_665
Ni1 O13 2.228(7) .
O1 N1 1.349(9) .
O1 H1 0.8202 .
O2 C7 1.372(11) .
O3 C18 1.359(11) .
O4 N4 1.405(10) .
O4 Ni1 2.207(6) 3_665
O13 C82 1.364(14) .
O13 H13 0.8500 .
O15 C84 1.540(14) .
O15 H15 0.8200 .
N1 C1 1.310(12) .
N2 C8 1.311(12) .
N2 C9 1.411(12) .
N3 C12 1.341(12) .
N3 C11 1.446(12) .
N4 C19 1.315(12) .
C1 C2 1.399(13) .
C1 H1A 0.9300 .
C2 C3 1.415(14) .
C2 C7 1.416(13) .
C3 C4 1.346(14) .
C3 H3 0.9300 .
C4 C5 1.396(15) .
C4 C20 1.545(15) .
C5 C6 1.390(13) .
C5 H5 0.9300 .
C6 C7 1.383(13) .
C6 C8 1.446(14) .
C8 H8 0.9300 .
C9 C10 1.470(15) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.610(14) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.401(13) .
C12 H12 0.9300 .
C13 C14 1.413(14) .
C13 C18 1.412(13) .
C14 C15 1.389(14) .
C14 H14 0.9300 .
C15 C16 1.345(14) .
C15 C21 1.519(15) .
C16 C17 1.427(14) .
C16 H16 0.9300 .
C17 C18 1.406(12) .
C17 C19 1.459(13) .
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 .
C84 H84A 0.9600 .
C84 H84B 0.9600 .
C84 H84C 0.9600 .
Gd1 O5 2.351(6) .
Gd1 O8 2.354(6) .
Gd1 O11 2.363(6) .
Gd1 O7 2.366(6) .
Gd1 O9 2.386(7) .
Gd1 O12 2.388(6) .
Gd1 O10 2.408(7) .
Gd1 O6 2.482(6) .
O5 C28 1.297(12) .
O6 C30 1.322(11) .
O7 C43 1.292(11) .
O8 C45 1.290(11) .
O9 C58 1.277(10) .
O10 C60 1.274(10) .
O11 C73 1.318(11) .
O12 C75 1.286(10) .
C22 C27 1.365(16) .
C22 C23 1.419(16) .
C22 H22 0.9300 .
C23 C24 1.373(19) .
C23 H23 0.9300 .
C24 C25 1.43(2) .
C24 H24 0.9300 .
C25 C26 1.375(16) .
C25 H25 0.9300 .
C26 C27 1.436(16) .
C26 H26 0.9300 .
C27 C28 1.540(14) .
C28 C29 1.393(15) .
C29 C30 1.373(13) .
C29 H29 0.9300 .
C30 C31 1.512(14) .
C31 C36 1.333(13) .
C31 C32 1.412(13) .
C32 C33 1.395(14) .
C32 H32 0.9300 .
C33 C34 1.327(15) .
C33 H33 0.9300 .
C34 C35 1.429(15) .
C34 H34 0.9300 .
C35 C36 1.381(14) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C42 1.324(14) .
C37 C38 1.408(15) .
C37 H37 0.9300 .
C38 C39 1.358(16) .
C38 H38 0.9300 .
C39 C40 1.366(17) .
C39 H39 0.9300 .
C40 C41 1.371(15) .
C40 H40 0.9300 .
C41 C42 1.443(14) .
C41 H41 0.9300 .
C42 C43 1.535(13) .
C43 C44 1.341(13) .
C44 C45 1.431(13) .
C44 H44 0.9300 .
C45 C46 1.472(13) .
C46 C51 1.388(14) .
C46 C47 1.400(14) .
C47 C48 1.378(15) .
C47 H47 0.9300 .
C48 C49 1.376(16) .
C48 H48 0.9300 .
C49 C50 1.389(16) .
C49 H49 0.9300 .
C50 C51 1.358(15) .
C50 H50 0.9300 .
C51 H51 0.9300 .
C52 C53 1.420(16) .
C52 C57 1.413(14) .
C52 H52 0.9300 .
C53 C54 1.376(17) .
C53 H53 0.9300 .
C54 C55 1.386(16) .
C54 H54 0.9300 .
C55 C56 1.411(15) .
C55 H55 0.9300 .
C56 C57 1.427(15) .
C56 H56 0.9300 .
C57 C58 1.484(13) .
C58 C59 1.441(13) .
C59 C60 1.371(13) .
C59 H59 0.9300 .
C60 C61 1.534(13) .
C61 C66 1.400(14) .
C61 C62 1.419(13) .
C62 C63 1.412(14) .
C62 H62 0.9300 .
C63 C64 1.375(15) .
C63 H63 0.9300 .
C64 C65 1.401(16) .
C64 H64 0.9300 .
C65 C66 1.383(14) .
C65 H65 0.9300 .
C66 H66 0.9300 .
C67 C68 1.361(15) .
C67 C72 1.388(15) .
C67 H67 0.9300 .
C68 C69 1.391(19) .
C68 H68 0.9300 .
C69 C70 1.336(18) .
C69 H69 0.9300 .
C70 C71 1.394(15) .
C70 H70 0.9300 .
C71 C72 1.399(15) .
C71 H71 0.9300 .
C72 C73 1.478(13) .
C73 C74 1.384(13) .
C74 C75 1.370(13) .
C74 H74 0.9300 .
C75 C76 1.485(12) .
C76 C81 1.343(13) .
C76 C77 1.437(13) .
C77 C78 1.369(14) .
C77 H77 0.9300 .
C78 C79 1.369(15) .
C78 H78 0.9300 .
C79 C80 1.434(15) .
C79 H79 0.9300 .
C80 C81 1.354(13) .
C80 H80 0.9300 .
C81 H81 0.9300 .
O14 C83 1.366(16) .
O14 H14A 0.8201 .
C83 H83A 0.9600 .
C83 H83B 0.9600 .
C83 H83C 0.9600 .
O16 C85 1.432(17) .
O16 H16A 0.8201 .
C85 H85A 0.9600 .
C85 H85B 0.9600 .
C85 H85C 0.9600 .
O17 H17A 0.8524 .
O17 H17B 0.8523 .
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 -79.3(8) 3_665
Ni1 O4 N4 Cu1 96.9(5) 3_665
O1 N1 C1 C2 -179.3(9) .
Cu1 N1 C1 C2 6.7(15) .
N1 C1 C2 C3 -176.0(10) .
N1 C1 C2 C7 5.1(16) .
C1 C2 C3 C4 -176.4(10) .
C7 C2 C3 C4 2.6(16) .
C2 C3 C4 C5 1.2(16) .
C2 C3 C4 C20 -173.7(11) .
C3 C4 C5 C6 -1.6(16) .
C20 C4 C5 C6 173.2(11) .
C4 C5 C6 C7 -1.7(16) .
C4 C5 C6 C8 179.1(10) .
Cu1 O2 C7 C6 174.9(7) .
Ni1 O2 C7 C6 6.9(12) .
Cu1 O2 C7 C2 -6.8(13) .
Ni1 O2 C7 C2 -174.8(6) .
C5 C6 C7 O2 -176.4(8) .
C8 C6 C7 O2 2.8(14) .
C5 C6 C7 C2 5.3(13) .
C8 C6 C7 C2 -175.6(9) .
C1 C2 C7 O2 -5.1(14) .
C3 C2 C7 O2 176.0(8) .
C1 C2 C7 C6 173.3(9) .
C3 C2 C7 C6 -5.7(13) .
C9 N2 C8 C6 177.0(10) .
Ni1 N2 C8 C6 -3.2(16) .
C7 C6 C8 N2 -4.9(17) .
C5 C6 C8 N2 174.3(10) .
C8 N2 C9 C10 130.8(10) .
Ni1 N2 C9 C10 -49.0(11) .
N2 C9 C10 C11 83.3(12) .
C12 N3 C11 C10 -153.0(9) .
Ni1 N3 C11 C10 25.3(12) .
C9 C10 C11 N3 -67.7(12) .
C11 N3 C12 C13 -174.9(10) .
Ni1 N3 C12 C13 6.9(15) .
N3 C12 C13 C14 172.8(10) .
N3 C12 C13 C18 -5.1(17) .
C12 C13 C14 C15 -175.7(9) .
C18 C13 C14 C15 2.3(15) .
C13 C14 C15 C16 -0.2(15) .
C13 C14 C15 C21 176.9(10) .
C14 C15 C16 C17 -2.2(16) .
C21 C15 C16 C17 -179.1(11) .
C15 C16 C17 C18 2.7(16) .
C15 C16 C17 C19 173.3(10) .
Cu1 O3 C18 C17 10.2(13) .
Ni1 O3 C18 C17 -173.6(6) .
Cu1 O3 C18 C13 -174.6(7) .
Ni1 O3 C18 C13 1.6(13) .
C16 C17 C18 O3 175.2(8) .
C19 C17 C18 O3 4.5(13) .
C16 C17 C18 C13 -0.4(13) .
C19 C17 C18 C13 -171.1(8) .
C12 C13 C18 O3 0.5(15) .
C14 C13 C18 O3 -177.3(8) .
C12 C13 C18 C17 176.0(9) .
C14 C13 C18 C17 -1.8(13) .
O4 N4 C19 C17 168.2(8) .
Cu1 N4 C19 C17 -7.3(14) .
C18 C17 C19 N4 -5.9(15) .
C16 C17 C19 N4 -176.7(9) .
C27 C22 C23 C24 -0.2(18) .
C22 C23 C24 C25 3(2) .
C23 C24 C25 C26 -3(2) .
C24 C25 C26 C27 -0.5(19) .
C23 C22 C27 C26 -3.0(17) .
C23 C22 C27 C28 177.5(9) .
C25 C26 C27 C22 3.4(19) .
C25 C26 C27 C28 -177.1(11) .
Gd1 O5 C28 C29 30.7(15) .
Gd1 O5 C28 C27 -145.1(7) .
C22 C27 C28 O5 18.7(13) .
C26 C27 C28 O5 -160.8(10) .
C22 C27 C28 C29 -157.7(10) .
C26 C27 C28 C29 22.8(14) .
O5 C28 C29 C30 1.2(17) .
C27 C28 C29 C30 177.1(9) .
Gd1 O6 C30 C29 -16.5(14) .
Gd1 O6 C30 C31 163.0(6) .
C28 C29 C30 O6 -7.3(15) .
C28 C29 C30 C31 173.2(9) .
O6 C30 C31 C36 -34.5(13) .
C29 C30 C31 C36 144.9(10) .
O6 C30 C31 C32 144.6(9) .
C29 C30 C31 C32 -35.9(14) .
C36 C31 C32 C33 1.3(16) .
C30 C31 C32 C33 -177.9(10) .
C31 C32 C33 C34 0.4(17) .
C32 C33 C34 C35 -1.5(17) .
C33 C34 C35 C36 1.2(18) .
C32 C31 C36 C35 -1.6(14) .
C30 C31 C36 C35 177.6(9) .
C34 C35 C36 C31 0.5(17) .
C42 C37 C38 C39 -0.7(19) .
C37 C38 C39 C40 0(2) .
C38 C39 C40 C41 0(2) .
C39 C40 C41 C42 -0.3(19) .
C38 C37 C42 C41 0.6(16) .
C38 C37 C42 C43 -172.0(9) .
C40 C41 C42 C37 -0.2(17) .
C40 C41 C42 C43 172.0(11) .
Gd1 O7 C43 C44 -46.4(13) .
Gd1 O7 C43 C42 134.6(7) .
C37 C42 C43 O7 8.3(13) .
C41 C42 C43 O7 -163.8(9) .
C37 C42 C43 C44 -170.7(10) .
C41 C42 C43 C44 17.2(15) .
O7 C43 C44 C45 9.5(15) .
C42 C43 C44 C45 -171.4(9) .
Gd1 O8 C45 C44 7.7(14) .
Gd1 O8 C45 C46 -166.3(6) .
C43 C44 C45 O8 9.2(16) .
C43 C44 C45 C46 -176.8(9) .
O8 C45 C46 C51 42.6(12) .
C44 C45 C46 C51 -132.2(9) .
O8 C45 C46 C47 -140.4(9) .
C44 C45 C46 C47 44.8(12) .
C51 C46 C47 C48 1.2(14) .
C45 C46 C47 C48 -175.7(9) .
C46 C47 C48 C49 0.3(16) .
C47 C48 C49 C50 0.2(18) .
C48 C49 C50 C51 -2.2(18) .
C49 C50 C51 C46 3.7(16) .
C47 C46 C51 C50 -3.3(15) .
C45 C46 C51 C50 173.5(9) .
C57 C52 C53 C54 -4.1(16) .
C52 C53 C54 C55 0.9(18) .
C53 C54 C55 C56 1.3(19) .
C54 C55 C56 C57 -0.2(18) .
C53 C52 C57 C56 5.1(15) .
C53 C52 C57 C58 -174.1(9) .
C55 C56 C57 C52 -3.0(16) .
C55 C56 C57 C58 176.2(10) .
Gd1 O9 C58 C59 -0.3(15) .
Gd1 O9 C58 C57 177.8(7) .
C52 C57 C58 O9 -30.6(13) .
C56 C57 C58 O9 150.2(10) .
C52 C57 C58 C59 147.8(9) .
C56 C57 C58 C59 -31.5(14) .
O9 C58 C59 C60 2.0(16) .
C57 C58 C59 C60 -176.2(9) .
Gd1 O10 C60 C59 -3.8(16) .
Gd1 O10 C60 C61 176.6(6) .
C58 C59 C60 O10 -0.1(15) .
C58 C59 C60 C61 179.5(9) .
O10 C60 C61 C66 -32.1(12) .
C59 C60 C61 C66 148.2(9) .
O10 C60 C61 C62 147.5(9) .
C59 C60 C61 C62 -32.2(14) .
C66 C61 C62 C63 0.3(14) .
C60 C61 C62 C63 -179.3(9) .
C61 C62 C63 C64 -1.6(15) .
C62 C63 C64 C65 2.4(16) .
C63 C64 C65 C66 -2.1(18) .
C64 C65 C66 C61 0.8(17) .
C62 C61 C66 C65 0.1(15) .
C60 C61 C66 C65 179.7(9) .
C72 C67 C68 C69 -0.6(19) .
C67 C68 C69 C70 3(2) .
C68 C69 C70 C71 -4(2) .
C69 C70 C71 C72 2.2(19) .
C68 C67 C72 C71 -1.2(17) .
C68 C67 C72 C73 177.5(11) .
C70 C71 C72 C67 0.4(17) .
C70 C71 C72 C73 -178.2(10) .
Gd1 O11 C73 C74 -19.6(15) .
Gd1 O11 C73 C72 159.5(7) .
C67 C72 C73 O11 -24.1(14) .
C71 C72 C73 O11 154.5(10) .
C67 C72 C73 C74 155.0(10) .
C71 C72 C73 C74 -26.4(15) .
O11 C73 C74 C75 -7.1(16) .
C72 C73 C74 C75 173.8(9) .
Gd1 O12 C75 C74 41.1(14) .
Gd1 O12 C75 C76 -136.0(7) .
C73 C74 C75 O12 -4.0(16) .
C73 C74 C75 C76 173.1(9) .
O12 C75 C76 C81 28.8(13) .
C74 C75 C76 C81 -148.5(10) .
O12 C75 C76 C77 -154.9(9) .
C74 C75 C76 C77 27.8(15) .
C81 C76 C77 C78 -0.2(15) .
C75 C76 C77 C78 -176.4(10) .
C76 C77 C78 C79 1.5(16) .
C77 C78 C79 C80 -0.8(17) .
C78 C79 C80 C81 -1.2(18) .
C77 C76 C81 C80 -2.0(15) .
C75 C76 C81 C80 174.7(10) .
C79 C80 C81 C76 2.6(17) .
