#------------------------------------------------------------------------------
#$Date: 2018-08-23 01:47:32 +0300 (Thu, 23 Aug 2018) $
#$Revision: 210069 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/85/4338580.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_4338580
loop_
_publ_author_name
'Costes, Jean-Pierre'
'Yamaguchi, Tomoka'
'Kojima, Masaaki'
'Vendier, Laure'
_publ_section_title
;
 Experimental Evidence for the Participation of 5d GdIII Orbitals in the
 Magnetic Interaction in Ni--Gd Complexes
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5555
_journal_page_last               5561
_journal_paper_doi               10.1021/ic900142h
_journal_volume                  48
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C58 H60 Gd N6 Ni2 O12, N O3'
_chemical_formula_sum            'C58 H60 Gd N7 Ni2 O15'
_chemical_formula_weight         1369.76
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 110.961(15)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   47.138(6)
_cell_length_b                   24.506(3)
_cell_length_c                   17.806(3)
_cell_measurement_reflns_used    1887
_cell_measurement_temperature    180
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2.5303
_cell_measurement_wavelength     0.71073
_cell_volume                     19208(5)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford-Diffraction XCALIBUR'
_diffrn_measurement_method       ω-φ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1602
_diffrn_reflns_av_unetI/netI     0.2709
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            70222
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        (See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             8364
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.784
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         19602
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.784
_refine_ls_R_factor_all          0.1775
_refine_ls_R_factor_gt           0.066
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0481P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1575
_reflns_number_gt                6724
_reflns_number_total             19602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900142h_si_001.cif
_cod_data_source_block           complex2
_cod_database_code               4338580
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.1670(2) 0.3430(4) 0.8493(6) 0.031(2) Uani 1 1 d .
C2 C 0.1493(2) 0.3824(4) 0.8711(5) 0.026(2) Uani 1 1 d .
C3 C 0.1443(2) 0.3793(4) 0.9417(5) 0.036(3) Uani 1 1 d .
H3 H 0.1335 0.4067 0.9558 0.043 Uiso 1 1 calc R
C4 C 0.1557(2) 0.3343(4) 0.9935(5) 0.043(3) Uani 1 1 d .
H4 H 0.1519 0.3317 1.0413 0.051 Uiso 1 1 calc R
C5 C 0.1722(2) 0.2941(4) 0.9732(5) 0.038(3) Uani 1 1 d .
H5 H 0.1801 0.265 1.008 0.045 Uiso 1 1 calc R
C6 C 0.17728(19) 0.2969(4) 0.9007(5) 0.027(2) Uani 1 1 d .
C7 C 0.1929(2) 0.2494(4) 0.8824(6) 0.037(3) Uani 1 1 d .
H7 H 0.1995 0.2224 0.9216 0.044 Uiso 1 1 calc R
C8 C 0.2159(2) 0.1938(4) 0.8175(6) 0.050(3) Uani 1 1 d .
H8A H 0.2043 0.1698 0.774 0.06 Uiso 1 1 calc R
H8B H 0.2203 0.1743 0.8678 0.06 Uiso 1 1 calc R
C9 C 0.2420(3) 0.2175(4) 0.7169(5) 0.052(3) Uani 1 1 d .
H9A H 0.2579 0.2409 0.712 0.063 Uiso 1 1 calc R
H9B H 0.2433 0.1825 0.6929 0.063 Uiso 1 1 calc R
C10 C 0.2590(3) 0.2644(4) 0.8524(6) 0.051(3) Uani 1 1 d .
H10A H 0.2557 0.2644 0.9032 0.061 Uiso 1 1 calc R
H10B H 0.2807 0.2667 0.8639 0.061 Uiso 1 1 calc R
C11 C 0.2465(2) 0.2098(4) 0.8066(6) 0.043(3) Uani 1 1 d .
C12 C 0.1947(2) 0.2174(4) 0.6158(6) 0.042(3) Uani 1 1 d .
H12 H 0.2031 0.1868 0.601 0.051 Uiso 1 1 calc R
C13 C 0.1625(2) 0.2288(4) 0.5656(6) 0.041(3) Uani 1 1 d .
C14 C 0.1496(3) 0.1942(4) 0.4981(6) 0.052(3) Uani 1 1 d .
H14 H 0.1608 0.1656 0.4885 0.062 Uiso 1 1 calc R
C15 C 0.1204(3) 0.2032(5) 0.4472(7) 0.057(3) Uani 1 1 d .
H15 H 0.1118 0.1807 0.4028 0.068 Uiso 1 1 calc R
C16 C 0.1035(2) 0.2464(4) 0.4618(6) 0.042(3) Uani 1 1 d .
H16 H 0.0836 0.2529 0.4277 0.051 Uiso 1 1 calc R
C17 C 0.1171(2) 0.2789(4) 0.5276(6) 0.033(3) Uani 1 1 d .
C18 C 0.0712(2) 0.3295(4) 0.5037(6) 0.049(3) Uani 1 1 d .
H18A H 0.0674 0.3305 0.447 0.073 Uiso 1 1 calc R
H18B H 0.0641 0.3627 0.5195 0.073 Uiso 1 1 calc R
H18C H 0.0606 0.299 0.5154 0.073 Uiso 1 1 calc R
C19 C 0.2618(3) 0.3480(5) 0.7939(6) 0.049(3) Uani 1 1 d .
H19 H 0.2825 0.3421 0.8192 0.059 Uiso 1 1 calc R
C20 C 0.2526(2) 0.3959(5) 0.7468(7) 0.053(3) Uani 1 1 d .
C21 C 0.2234(2) 0.4082(5) 0.6978(6) 0.042(3) Uani 1 1 d .
C22 C 0.2765(3) 0.4335(5) 0.7505(8) 0.082(5) Uani 1 1 d .
H22 H 0.2965 0.4246 0.7812 0.099 Uiso 1 1 calc R
C23 C 0.2704(3) 0.4834(6) 0.7090(9) 0.099(5) Uani 1 1 d .
H23 H 0.286 0.5078 0.7127 0.119 Uiso 1 1 calc R
C25 C 0.2173(2) 0.4608(5) 0.6573(6) 0.043(3) Uani 1 1 d .
C26 C 0.1797(2) 0.5158(4) 0.5655(5) 0.046(3) Uani 1 1 d .
H26A H 0.1887 0.5481 0.5952 0.068 Uiso 1 1 calc R
H26B H 0.1581 0.5205 0.5421 0.068 Uiso 1 1 calc R
H26C H 0.1878 0.5099 0.5237 0.068 Uiso 1 1 calc R
C27 C 0.1134(2) 0.4258(4) 0.4653(5) 0.024(2) Uani 1 1 d U
C28 C 0.0868(2) 0.4369(4) 0.4021(5) 0.028(2) Uani 1 1 d .
C29 C 0.0627(2) 0.4718(4) 0.4095(6) 0.031(2) Uani 1 1 d .
H29 H 0.0467 0.4803 0.3623 0.037 Uiso 1 1 calc R
C30 C 0.0352(2) 0.5286(4) 0.4638(5) 0.038(3) Uani 1 1 d .
H30A H 0.0203 0.5101 0.4808 0.045 Uiso 1 1 calc R
H30B H 0.0256 0.5372 0.4071 0.045 Uiso 1 1 calc R
C31 C 0.0748(2) 0.6025(4) 0.5068(5) 0.035(2) Uani 1 1 d .
H31A H 0.0749 0.5963 0.4531 0.042 Uiso 1 1 calc R
H31B H 0.0764 0.6414 0.5171 0.042 Uiso 1 1 calc R
C32 C 0.0482(2) 0.5729(4) 0.6015(5) 0.030(2) Uani 1 1 d .
H32A H 0.061 0.6011 0.6348 0.037 Uiso 1 1 calc R
H32B H 0.0283 0.5756 0.6059 0.037 Uiso 1 1 calc R
C33 C 0.0452(2) 0.5813(3) 0.5118(5) 0.022(2) Uani 1 1 d .
C34 C 0.0202(2) 0.6247(4) 0.4764(5) 0.034(3) Uani 1 1 d .
H34A H 0.0251 0.6569 0.5094 0.05 Uiso 1 1 calc R
H34B H 0.001 0.6104 0.4751 0.05 Uiso 1 1 calc R
H34C H 0.0189 0.6338 0.4228 0.05 Uiso 1 1 calc R
C35 C 0.1199(2) 0.6050(4) 0.6182(5) 0.032(2) Uani 1 1 d .
H35 H 0.116 0.6423 0.6124 0.039 Uiso 1 1 calc R
C36 C 0.1467(2) 0.5885(4) 0.6852(5) 0.026(2) Uani 1 1 d .
C37 C 0.1654(2) 0.6316(4) 0.7293(6) 0.042(3) Uani 1 1 d .
H37 H 0.1599 0.6676 0.715 0.051 Uiso 1 1 calc R
C38 C 0.1914(2) 0.6206(4) 0.7922(6) 0.041(3) Uani 1 1 d .
H38 H 0.2036 0.649 0.8207 0.05 Uiso 1 1 calc R
C39 C 0.1998(2) 0.5667(5) 0.8140(6) 0.046(3) Uani 1 1 d .
H39 H 0.2177 0.5591 0.857 0.055 Uiso 1 1 calc R
C40 C 0.1815(2) 0.5241(4) 0.7712(6) 0.032(3) Uani 1 1 d .
C41 C 0.1531(2) 0.5352(4) 0.7069(5) 0.028(2) Uani 1 1 d .
C42 C 0.2134(2) 0.4543(4) 0.8570(6) 0.048(3) Uani 1 1 d .
H42A H 0.2115 0.4718 0.9032 0.072 Uiso 1 1 calc R
H42B H 0.2318 0.4659 0.8506 0.072 Uiso 1 1 calc R
H42C H 0.2138 0.4154 0.8642 0.072 Uiso 1 1 calc R
C43 C 0.0816(2) 0.4151(4) 0.3257(6) 0.038(3) Uani 1 1 d .
H43 H 0.0633 0.4224 0.2841 0.045 Uiso 1 1 calc R
C44 C 0.1025(2) 0.3838(4) 0.3113(6) 0.041(3) Uani 1 1 d .
H44 H 0.0993 0.3707 0.2599 0.05 Uiso 1 1 calc R
C45 C 0.1288(2) 0.3717(4) 0.3745(6) 0.041(3) Uani 1 1 d .
H45 H 0.1431 0.3494 0.3651 0.049 Uiso 1 1 calc R
C46 C 0.1346(2) 0.3913(4) 0.4511(5) 0.027(2) Uani 1 1 d .
C47 C 0.1840(2) 0.3501(4) 0.5050(6) 0.047(3) Uani 1 1 d .
H47A H 0.1774 0.3146 0.4831 0.071 Uiso 1 1 calc R
H47B H 0.2004 0.3466 0.5557 0.071 Uiso 1 1 calc R
H47C H 0.1907 0.3705 0.4685 0.071 Uiso 1 1 calc R
C48 C 0.0472(2) 0.4884(4) 0.6644(5) 0.030(2) Uani 1 1 d .
H48 H 0.0298 0.5033 0.6692 0.036 Uiso 1 1 calc R
C49 C 0.0554(2) 0.4348(4) 0.6956(5) 0.030(2) Uani 1 1 d .
C50 C 0.0388(2) 0.4142(4) 0.7396(5) 0.033(2) Uani 1 1 d .
H50 H 0.0232 0.4352 0.7453 0.039 Uiso 1 1 calc R
C51 C 0.0447(2) 0.3629(4) 0.7757(5) 0.034(3) Uani 1 1 d .
H51 H 0.0335 0.3495 0.8052 0.041 Uiso 1 1 calc R
C52 C 0.0676(2) 0.3329(4) 0.7663(6) 0.040(3) Uani 1 1 d .
H52 H 0.072 0.2988 0.7908 0.048 Uiso 1 1 calc R
C53 C 0.0839(2) 0.3506(4) 0.7235(5) 0.027(2) Uani 1 1 d .
C54 C 0.0787(2) 0.4021(4) 0.6863(5) 0.022(2) Uani 1 1 d .
C55 C 0.1117(2) 0.2698(4) 0.7329(6) 0.048(3) Uani 1 1 d .
H55A H 0.1148 0.2656 0.7889 0.072 Uiso 1 1 calc R
H55B H 0.1287 0.2551 0.7224 0.072 Uiso 1 1 calc R
H55C H 0.0935 0.2507 0.7012 0.072 Uiso 1 1 calc R
C56 C 0.0333(2) 0.9585(4) 0.8206(6) 0.035(3) Uani 1 1 d .
C57 C 0.0369(3) 0.9037(5) 0.8360(6) 0.058(3) Uani 1 1 d .
H57 H 0.0272 0.887 0.8672 0.069 Uiso 1 1 calc R
C58 C 0.0547(3) 0.8733(5) 0.8056(7) 0.061(4) Uani 1 1 d .
H58 H 0.0568 0.8359 0.8153 0.073 Uiso 1 1 calc R
C59 C 0.0689(2) 0.8975(4) 0.7619(6) 0.043(3) Uani 1 1 d .
H59 H 0.0811 0.8768 0.7419 0.051 Uiso 1 1 calc R
C60 C 0.0659(2) 0.9532(4) 0.7457(6) 0.042(3) Uani 1 1 d .
C61 C 0.0480(2) 0.9863(4) 0.7768(6) 0.039(3) Uani 1 1 d .
C62 C 0.0822(2) 0.9742(4) 0.6976(6) 0.042(3) Uani 1 1 d .
H62 H 0.095 0.9498 0.6853 0.051 Uiso 1 1 calc R
C64 C 0.1021(2) 1.0363(4) 0.6283(6) 0.038(3) Uani 1 1 d .
H64A H 0.0905 1.0456 0.5728 0.046 Uiso 1 1 calc R
H64B H 0.1144 1.0046 0.6285 0.046 Uiso 1 1 calc R
C66 C 0.1231(3) 1.0853(4) 0.6697(6) 0.046(3) Uani 1 1 d .
C67 C 0.1316(2) 1.0835(4) 0.7620(6) 0.042(3) Uani 1 1 d .
H67A H 0.1356 1.0461 0.7808 0.051 Uiso 1 1 calc R
H67B H 0.1498 1.1047 0.788 0.051 Uiso 1 1 calc R
C68 C 0.1072(2) 1.1383(4) 0.6367(6) 0.039(3) Uani 1 1 d .
H68A H 0.1094 1.146 0.5855 0.047 Uiso 1 1 calc R
H68B H 0.1169 1.1677 0.6734 0.047 Uiso 1 1 calc R
C69 C 0.0546(3) 1.1533(4) 0.5584(7) 0.040(3) Uani 1 1 d .
H69 H 0.063 1.1695 0.5237 0.048 Uiso 1 1 calc R
C70 C 0.0231(3) 1.1508(4) 0.5302(6) 0.041(3) Uani 1 1 d .
C71 C 0.0069(3) 1.1777(4) 0.4560(6) 0.043(3) Uani 1 1 d .
H71 H 0.0177 1.1968 0.4297 0.051 Uiso 1 1 calc R
C72 C -0.0249(3) 1.1757(5) 0.4221(6) 0.056(3) Uani 1 1 d .
H72 H -0.035 1.1941 0.3744 0.067 Uiso 1 1 calc R
C73 C -0.0416(3) 1.1455(4) 0.4605(6) 0.047(3) Uani 1 1 d .
H73 H -0.0627 1.1443 0.4377 0.056 Uiso 1 1 calc R
C74 C -0.0266(2) 1.1175(4) 0.5322(6) 0.041(3) Uani 1 1 d .
C75 C 0.0061(2) 1.1218(4) 0.5688(6) 0.035(3) Uani 1 1 d .
C76 C -0.0702(2) 1.0756(4) 0.5418(6) 0.048(3) Uani 1 1 d .
H76A H -0.0824 1.1073 0.5208 0.072 Uiso 1 1 calc R
H76B H -0.077 1.0582 0.5807 0.072 Uiso 1 1 calc R
H76C H -0.0721 1.0507 0.4987 0.072 Uiso 1 1 calc R
C77 C 0.1142(2) 1.1440(4) 0.8391(6) 0.039(3) Uani 1 1 d .
H77 H 0.1349 1.1511 0.8628 0.047 Uiso 1 1 calc R
C78 C 0.0941(2) 1.1761(4) 0.8675(6) 0.034(3) Uani 1 1 d .
C79 C 0.1078(2) 1.2119(4) 0.9291(5) 0.033(3) Uani 1 1 d .
H79 H 0.1289 1.2143 0.9505 0.04 Uiso 1 1 calc R
C80 C 0.0902(3) 1.2451(4) 0.9601(6) 0.052(3) Uani 1 1 d .
H80 H 0.1 1.2696 1.0012 0.063 Uiso 1 1 calc R
C81 C 0.0594(3) 1.2424(4) 0.9319(5) 0.039(3) Uani 1 1 d .
H81 H 0.0481 1.263 0.9548 0.047 Uiso 1 1 calc R
C83 C 0.0611(2) 1.1747(4) 0.8315(5) 0.027(2) Uani 1 1 d .
C088 C 0.1233(2) 0.4668(3) 0.8342(5) 0.032(2) Uani 1 1 d .
H08A H 0.1064 0.4538 0.8472 0.049 Uiso 1 1 calc R
H08B H 0.1162 0.4914 0.7894 0.049 Uiso 1 1 calc R
H08C H 0.1374 0.4855 0.8797 0.049 Uiso 1 1 calc R
C87 C -0.0053(2) 1.2384(4) 0.8472(6) 0.037(3) Uani 1 1 d .
H87A H -0.0048 1.2355 0.9015 0.056 Uiso 1 1 calc R
H87B H -0.0257 1.2329 0.8105 0.056 Uiso 1 1 calc R
H87C H 0.0015 1.2741 0.8389 0.056 Uiso 1 1 calc R
C113 C 0.0041(3) 0.9747(4) 0.9041(6) 0.058(3) Uani 1 1 d .
H11A H -0.0104 0.9457 0.8844 0.087 Uiso 1 1 calc R
H11B H -0.0053 1.0046 0.9215 0.087 Uiso 1 1 calc R
H11C H 0.0212 0.9618 0.9487 0.087 Uiso 1 1 calc R
N1 N 0.06161(15) 0.4918(3) 0.4759(4) 0.0258(18) Uani 1 1 d .
N2 N 0.10117(17) 0.5742(3) 0.5667(4) 0.0271(19) Uani 1 1 d .
N3 N 0.06149(16) 0.5183(3) 0.6301(4) 0.0295(19) Uani 1 1 d .
N4 N 0.24375(19) 0.3124(4) 0.8043(5) 0.041(2) Uani 1 1 d .
N5 N 0.19837(18) 0.2418(3) 0.8176(4) 0.033(2) Uani 1 1 d .
N6 N 0.21175(19) 0.2426(3) 0.6742(4) 0.037(2) Uani 1 1 d .
N7 N 0.08116(18) 1.0228(3) 0.6695(5) 0.038(2) Uani 1 1 d .
N8 N 0.0738(2) 1.1365(3) 0.6250(5) 0.043(2) Uani 1 1 d .
N9 N 0.10615(18) 1.1061(3) 0.7835(4) 0.035(2) Uani 1 1 d .
N13 N 0 0.4110(6) 0.25 0.051(4) Uani 1 2 d S
O1 O 0.17256(14) 0.3493(2) 0.7837(3) 0.0344(17) Uani 1 1 d .
O2 O 0.15704(14) 0.3049(3) 0.6445(3) 0.0366(17) Uani 1 1 d .
O3 O 0.20014(14) 0.3769(3) 0.6899(3) 0.0348(17) Uani 1 1 d .
O4 O 0.09495(13) 0.4188(2) 0.6427(3) 0.0288(16) Uani 1 1 d .
O5 O 0.13642(13) 0.4926(3) 0.6739(3) 0.0313(16) Uani 1 1 d .
O6 O 0.12032(13) 0.4428(2) 0.5397(3) 0.0287(16) Uani 1 1 d .
O7 O 0.15878(14) 0.3785(3) 0.5166(4) 0.0386(18) Uani 1 1 d .
O8 O 0.10298(14) 0.3238(3) 0.5469(3) 0.0356(17) Uani 1 1 d .
O9 O 0.13830(13) 0.4214(3) 0.8135(3) 0.0320(16) Uani 1 1 d .
O10 O 0.10853(15) 0.3262(2) 0.7125(3) 0.0326(16) Uani 1 1 d .
O12 O 0.18740(14) 0.4691(3) 0.7853(4) 0.0391(18) Uani 1 1 d .
O13 O 0.18659(15) 0.4700(2) 0.6184(4) 0.0372(17) Uani 1 1 d .
O14 O -0.03956(14) 1.0913(3) 0.5788(4) 0.0383(17) Uani 1 1 d .
O15 O 0.04416(14) 1.0378(2) 0.7672(3) 0.0311(16) Uani 1 1 d .
O16 O 0.01397(15) 0.9926(3) 0.8422(4) 0.0376(17) Uani 1 1 d .
O19 O 0.01423(14) 1.1978(2) 0.8335(3) 0.0298(16) Uani 1 1 d .
O17 O 0.04653(14) 1.1430(2) 0.7713(3) 0.0289(16) Uani 1 1 d .
O18 O 0.01792(13) 1.0954(2) 0.6381(3) 0.0270(15) Uani 1 1 d .
O30 O -0.0049(2) 0.3864(3) 0.1859(5) 0.075(3) Uani 1 1 d .
O31 O 0 0.4611(5) 0.25 0.049(3) Uani 1 2 d S
Ni1 Ni 0.19854(3) 0.30169(5) 0.73739(7) 0.0348(3) Uani 1 1 d .
Ni2 Ni 0.09428(3) 0.49234(5) 0.58525(7) 0.0272(3) Uani 1 1 d .
Ni3 Ni 0.06314(3) 1.09014(5) 0.70770(7) 0.0337(3) Uani 1 1 d .
Gd1 Gd 0.147053(12) 0.39811(2) 0.66313(3) 0.03371(15) Uani 1 1 d .
Gd2 Gd 0 1.09190(3) 0.75 0.0340(2) Uani 1 2 d S
C84 C 0.1458(2) 0.2706(4) 0.5818(5) 0.027(2) Uani 1 1 d .
C82 C 0.2699(2) 0.1628(4) 0.8442(6) 0.058(3) Uani 1 1 d .
H82A H 0.2607 0.1283 0.8237 0.087 Uiso 1 1 calc R
H82B H 0.2756 0.1633 0.9016 0.087 Uiso 1 1 calc R
H82C H 0.2876 0.1681 0.8303 0.087 Uiso 1 1 calc R
C24 C 0.2402(2) 0.4952(5) 0.6618(7) 0.062(4) Uani 1 1 d .
H24 H 0.2358 0.5277 0.6329 0.074 Uiso 1 1 calc R
C85 C 0.1531(2) 1.0846(4) 0.6529(7) 0.061(3) Uani 1 1 d .
H85A H 0.1656 1.0549 0.6816 0.091 Uiso 1 1 calc R
H85B H 0.1637 1.1184 0.6704 0.091 Uiso 1 1 calc R
H85C H 0.1487 1.0801 0.5963 0.091 Uiso 1 1 calc R
C86 C 0.0455(2) 1.2076(4) 0.8675(6) 0.035(3) Uani 1 1 d .
N14 N 0.3528(5) 0.3876(8) 0.9024(13) 0.224(9) Uani 1 1 d DU
O32 O 0.3396(4) 0.3432(7) 0.9041(8) 0.192(6) Uani 1 1 d DU
O33 O 0.3691(4) 0.3807(7) 0.8616(10) 0.237(8) Uani 1 1 d DU
O34 O 0.3491(5) 0.4184(8) 0.9520(12) 0.291(10) Uani 1 1 d DU
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 0 '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'
O O 0.0106 0.006 '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'
Gd Gd -0.1653 3.9035 '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
O1 C1 C2 119.6(8) . .
O1 C1 C6 123.0(8) . .
C2 C1 C6 117.4(9) . .
O9 C2 C3 126.2(9) . .
O9 C2 C1 111.9(8) . .
C3 C2 C1 121.9(9) . .
C2 C3 C4 119.7(9) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C5 C4 C3 120.1(9) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 C6 120.4(9) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C5 C6 C1 120.2(9) . .
C5 C6 C7 115.5(9) . .
C1 C6 C7 124.3(8) . .
N5 C7 C6 126.3(9) . .
N5 C7 H7 116.9 . .
C6 C7 H7 116.9 . .
N5 C8 C11 110.5(9) . .
N5 C8 H8A 109.6 . .
C11 C8 H8A 109.6 . .
N5 C8 H8B 109.6 . .
C11 C8 H8B 109.6 . .
H8A C8 H8B 108.1 . .
N6 C9 C11 109.3(8) . .
N6 C9 H9A 109.8 . .
C11 C9 H9A 109.8 . .
N6 C9 H9B 109.8 . .
C11 C9 H9B 109.8 . .
H9A C9 H9B 108.3 . .
N4 C10 C11 111.3(8) . .
N4 C10 H10A 109.4 . .
C11 C10 H10A 109.4 . .
N4 C10 H10B 109.4 . .
C11 C10 H10B 109.4 . .
H10A C10 H10B 108 . .
C9 C11 C10 108.7(9) . .
C9 C11 C82 110.3(8) . .
C10 C11 C82 109.2(8) . .
C9 C11 C8 111.4(8) . .
C10 C11 C8 109.8(9) . .
C82 C11 C8 107.4(9) . .
N6 C12 C13 129.3(10) . .
N6 C12 H12 115.4 . .
C13 C12 H12 115.4 . .
C84 C13 C14 121.1(9) . .
C84 C13 C12 123.2(9) . .
C14 C13 C12 115.7(10) . .
C15 C14 C13 119.3(11) . .
C15 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
C14 C15 C16 120.2(11) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C17 C16 C15 118.1(10) . .
C17 C16 H16 121 . .
C15 C16 H16 121 . .
C84 C17 C16 124.2(10) . .
C84 C17 O8 112.5(9) . .
C16 C17 O8 123.3(9) . .
O8 C18 H18A 109.5 . .
O8 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O8 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N4 C19 C20 125.0(10) . .
N4 C19 H19 117.5 . .
C20 C19 H19 117.5 . .
C21 C20 C19 125.6(10) . .
C21 C20 C22 118.6(11) . .
C19 C20 C22 115.8(11) . .
O3 C21 C20 123.5(10) . .
O3 C21 C25 117.3(9) . .
C20 C21 C25 119.0(10) . .
C23 C22 C20 121.7(11) . .
C23 C22 H22 119.2 . .
C20 C22 H22 119.2 . .
C24 C23 C22 117.9(12) . .
C24 C23 H23 121.1 . .
C22 C23 H23 121.1 . .
C24 C25 O13 126.9(10) . .
C24 C25 C21 120.8(10) . .
O13 C25 C21 112.2(9) . .
O13 C26 H26A 109.5 . .
O13 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
O13 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O6 C27 C28 125.7(9) . .
O6 C27 C46 116.0(8) . .
C28 C27 C46 118.2(9) . .
C27 C28 C43 120.6(9) . .
C27 C28 C29 123.4(9) . .
C43 C28 C29 116.0(9) . .
N1 C29 C28 125.9(9) . .
N1 C29 H29 117 . .
C28 C29 H29 117 . .
N1 C30 C33 110.8(7) . .
N1 C30 H30A 109.5 . .
C33 C30 H30A 109.5 . .
N1 C30 H30B 109.5 . .
C33 C30 H30B 109.5 . .
H30A C30 H30B 108.1 . .
N2 C31 C33 110.4(7) . .
N2 C31 H31A 109.6 . .
C33 C31 H31A 109.6 . .
N2 C31 H31B 109.6 . .
C33 C31 H31B 109.6 . .
H31A C31 H31B 108.1 . .
N3 C32 C33 109.8(7) . .
N3 C32 H32A 109.7 . .
C33 C32 H32A 109.7 . .
N3 C32 H32B 109.7 . .
C33 C32 H32B 109.7 . .
H32A C32 H32B 108.2 . .
C31 C33 C30 111.3(8) . .
C31 C33 C34 108.9(7) . .
C30 C33 C34 108.3(7) . .
C31 C33 C32 110.9(7) . .
C30 C33 C32 110.8(7) . .
C34 C33 C32 106.4(7) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N2 C35 C36 127.2(9) . .
N2 C35 H35 116.4 . .
C36 C35 H35 116.4 . .
C41 C36 C37 121.6(9) . .
C41 C36 C35 122.6(9) . .
C37 C36 C35 115.7(9) . .
C38 C37 C36 120.5(10) . .
C38 C37 H37 119.8 . .
C36 C37 H37 119.8 . .
C37 C38 C39 120.1(10) . .
C37 C38 H38 120 . .
C39 C38 H38 120 . .
C38 C39 C40 119.8(9) . .
C38 C39 H39 120.1 . .
C40 C39 H39 120.1 . .
O12 C40 C39 125.8(9) . .
O12 C40 C41 113.5(8) . .
C39 C40 C41 120.7(10) . .
O5 C41 C36 126.6(8) . .
O5 C41 C40 116.3(9) . .
C36 C41 C40 117.1(9) . .
O12 C42 H42A 109.5 . .
O12 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
O12 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 C28 121.2(10) . .
C44 C43 H43 119.4 . .
C28 C43 H43 119.4 . .
C43 C44 C45 118.3(9) . .
C43 C44 H44 120.8 . .
C45 C44 H44 120.8 . .
C44 C45 C46 122.6(10) . .
C44 C45 H45 118.7 . .
C46 C45 H45 118.7 . .
O7 C46 C45 125.9(9) . .
O7 C46 C27 115.0(8) . .
C45 C46 C27 119.0(9) . .
O7 C47 H47A 109.5 . .
O7 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
O7 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N3 C48 C49 126.6(9) . .
N3 C48 H48 116.7 . .
C49 C48 H48 116.7 . .
C50 C49 C54 118.5(9) . .
C50 C49 C48 115.4(9) . .
C54 C49 C48 126.1(9) . .
C49 C50 C51 121.9(9) . .
C49 C50 H50 119.1 . .
C51 C50 H50 119.1 . .
C52 C51 C50 117.9(9) . .
C52 C51 H51 121 . .
C50 C51 H51 121 . .
C53 C52 C51 122.5(10) . .
C53 C52 H52 118.7 . .
C51 C52 H52 118.7 . .
C52 C53 O10 128.8(9) . .
C52 C53 C54 121.4(9) . .
O10 C53 C54 109.6(8) . .
O4 C54 C53 120.7(8) . .
O4 C54 C49 121.6(8) . .
C53 C54 C49 117.7(8) . .
O10 C55 H55A 109.5 . .
O10 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
O10 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C57 C56 O16 125.6(10) . .
C57 C56 C61 122.9(11) . .
O16 C56 C61 111.5(9) . .
C58 C57 C56 120.3(11) . .
C58 C57 H57 119.8 . .
C56 C57 H57 119.8 . .
C59 C58 C57 119.6(11) . .
C59 C58 H58 120.2 . .
C57 C58 H58 120.2 . .
C58 C59 C60 121.6(11) . .
C58 C59 H59 119.2 . .
C60 C59 H59 119.2 . .
C59 C60 C61 120.7(10) . .
C59 C60 C62 116.0(10) . .
C61 C60 C62 123.3(9) . .
O15 C61 C56 119.1(10) . .
O15 C61 C60 126.0(10) . .
C56 C61 C60 115.0(9) . .
N7 C62 C60 127.6(10) . .
N7 C62 H62 116.2 . .
C60 C62 H62 116.2 . .
N7 C64 C66 111.3(8) . .
N7 C64 H64A 109.4 . .
C66 C64 H64A 109.4 . .
N7 C64 H64B 109.4 . .
C66 C64 H64B 109.4 . .
H64A C64 H64B 108 . .
C68 C66 C67 110.0(8) . .
C68 C66 C85 107.1(9) . .
C67 C66 C85 107.4(9) . .
C68 C66 C64 109.5(8) . .
C67 C66 C64 111.0(9) . .
C85 C66 C64 111.8(8) . .
N9 C67 C66 109.7(8) . .
N9 C67 H67A 109.7 . .
C66 C67 H67A 109.7 . .
N9 C67 H67B 109.7 . .
C66 C67 H67B 109.7 . .
H67A C67 H67B 108.2 . .
C66 C68 N8 112.0(9) . .
C66 C68 H68A 109.2 . .
N8 C68 H68A 109.2 . .
C66 C68 H68B 109.2 . .
N8 C68 H68B 109.2 . .
H68A C68 H68B 107.9 . .
N8 C69 C70 129.2(10) . .
N8 C69 H69 115.4 . .
C70 C69 H69 115.4 . .
C69 C70 C75 124.3(10) . .
C69 C70 C71 117.6(10) . .
C75 C70 C71 118.0(10) . .
C72 C71 C70 121.2(10) . .
C72 C71 H71 119.4 . .
C70 C71 H71 119.4 . .
C71 C72 C73 120.2(10) . .
C71 C72 H72 119.9 . .
C73 C72 H72 119.9 . .
C74 C73 C72 120.4(11) . .
C74 C73 H73 119.8 . .
C72 C73 H73 119.8 . .
O14 C74 C73 126.8(10) . .
O14 C74 C75 113.6(9) . .
C73 C74 C75 119.0(11) . .
O18 C75 C70 124.9(9) . .
O18 C75 C74 114.1(9) . .
C70 C75 C74 121.0(10) . .
O14 C76 H76A 109.5 . .
O14 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
O14 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
N9 C77 C78 126.7(10) . .
N9 C77 H77 116.7 . .
C78 C77 H77 116.7 . .
C79 C78 C77 116.4(9) . .
C79 C78 C83 119.3(9) . .
C77 C78 C83 124.2(9) . .
C78 C79 C80 120.5(10) . .
C78 C79 H79 119.8 . .
C80 C79 H79 119.8 . .
C81 C80 C79 122.0(10) . .
C81 C80 H80 119 . .
C79 C80 H80 119 . .
C80 C81 C86 117.4(10) . .
C80 C81 H81 121.3 . .
C86 C81 H81 121.3 . .
O17 C83 C86 121.1(9) . .
O17 C83 C78 122.7(9) . .
C86 C83 C78 116.2(9) . .
O9 C088 H08A 109.5 . .
O9 C088 H08B 109.5 . .
H08A C088 H08B 109.5 . .
O9 C088 H08C 109.5 . .
H08A C088 H08C 109.5 . .
H08B C088 H08C 109.5 . .
O19 C87 H87A 109.5 . .
O19 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
O19 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
O16 C113 H11A 109.5 . .
O16 C113 H11B 109.5 . .
H11A C113 H11B 109.5 . .
O16 C113 H11C 109.5 . .
H11A C113 H11C 109.5 . .
H11B C113 H11C 109.5 . .
C29 N1 C30 113.6(7) . .
C29 N1 Ni2 128.4(6) . .
C30 N1 Ni2 116.7(6) . .
C35 N2 C31 115.3(8) . .
C35 N2 Ni2 124.5(6) . .
C31 N2 Ni2 115.2(6) . .
C48 N3 C32 116.4(8) . .
C48 N3 Ni2 126.6(6) . .
C32 N3 Ni2 115.2(6) . .
C19 N4 C10 114.6(9) . .
C19 N4 Ni1 127.6(8) . .
C10 N4 Ni1 115.0(7) . .
C7 N5 C8 114.9(8) . .
C7 N5 Ni1 125.0(7) . .
C8 N5 Ni1 116.0(6) . .
C12 N6 C9 116.2(9) . .
C12 N6 Ni1 125.4(7) . .
C9 N6 Ni1 115.7(6) . .
C62 N7 C64 117.8(9) . .
C62 N7 Ni3 124.8(7) . .
C64 N7 Ni3 114.4(6) . .
C69 N8 C68 118.3(9) . .
C69 N8 Ni3 124.8(8) . .
C68 N8 Ni3 115.2(6) . .
C77 N9 C67 114.5(8) . .
C77 N9 Ni3 126.1(7) . .
C67 N9 Ni3 117.5(6) . .
O31 N13 O30 119.1(8) . .
O31 N13 O30 119.1(8) . 2
O30 N13 O30 121.7(15) . 2
C1 O1 Ni1 129.2(6) . .
C1 O1 Gd1 132.6(6) . .
Ni1 O1 Gd1 96.0(2) . .
C84 O2 Ni1 128.4(6) . .
C84 O2 Gd1 132.6(6) . .
Ni1 O2 Gd1 95.9(2) . .
C21 O3 Ni1 129.9(7) . .
C21 O3 Gd1 131.4(6) . .
Ni1 O3 Gd1 94.9(3) . .
C54 O4 Ni2 130.2(5) . .
C54 O4 Gd1 127.9(5) . .
Ni2 O4 Gd1 95.3(2) . .
C41 O5 Ni2 127.5(6) . .
C41 O5 Gd1 134.1(6) . .
Ni2 O5 Gd1 96.2(2) . .
C27 O6 Ni2 127.5(6) . .
C27 O6 Gd1 130.2(5) . .
Ni2 O6 Gd1 95.8(2) . .
C46 O7 C47 118.0(7) . .
C46 O7 Gd1 111.7(5) . .
C47 O7 Gd1 129.6(5) . .
C17 O8 C18 116.6(8) . .
C2 O9 C088 116.1(7) . .
C2 O9 Gd1 114.6(5) . .
C088 O9 Gd1 129.3(5) . .
C53 O10 C55 113.5(7) . .
C53 O10 Gd1 115.6(5) . .
C55 O10 Gd1 130.7(6) . .
C40 O12 C42 116.9(7) . .
C40 O12 Gd1 114.4(5) . .
C42 O12 Gd1 128.7(5) . .
C25 O13 C26 114.1(8) . .
C25 O13 Gd1 115.3(6) . .
C26 O13 Gd1 130.5(6) . .
C74 O14 C76 117.0(8) . .
C74 O14 Gd2 112.0(5) . .
C76 O14 Gd2 130.3(6) . .
C61 O15 Ni3 128.2(7) . .
C61 O15 Gd2 129.7(6) . .
Ni3 O15 Gd2 96.2(2) . .
C56 O16 C113 117.6(8) . .
C56 O16 Gd2 113.0(5) . .
C113 O16 Gd2 129.4(6) . .
C86 O19 C87 116.6(7) . .
C86 O19 Gd2 112.6(5) . .
C87 O19 Gd2 130.8(5) . .
C83 O17 Ni3 129.7(6) . .
C83 O17 Gd2 127.9(5) . .
Ni3 O17 Gd2 95.2(2) . .
C75 O18 Ni3 126.4(6) . .
C75 O18 Gd2 128.8(6) . .
Ni3 O18 Gd2 95.4(2) . .
O3 Ni1 N5 161.0(3) . .
O3 Ni1 N4 86.6(3) . .
N5 Ni1 N4 87.1(3) . .
O3 Ni1 N6 110.2(3) . .
N5 Ni1 N6 87.4(3) . .
N4 Ni1 N6 87.3(3) . .
O3 Ni1 O2 78.4(3) . .
N5 Ni1 O2 110.3(3) . .
N4 Ni1 O2 161.9(3) . .
N6 Ni1 O2 88.5(3) . .
O3 Ni1 O1 76.7(2) . .
N5 Ni1 O1 88.6(3) . .
N4 Ni1 O1 109.7(3) . .
N6 Ni1 O1 162.3(3) . .
O2 Ni1 O1 76.8(2) . .
O3 Ni1 Gd1 47.10(18) . .
N5 Ni1 Gd1 127.3(2) . .
N4 Ni1 Gd1 127.0(2) . .
N6 Ni1 Gd1 127.3(2) . .
O2 Ni1 Gd1 45.73(18) . .
O1 Ni1 Gd1 45.60(16) . .
N1 Ni2 O5 160.9(3) . .
N1 Ni2 O4 110.2(3) . .
O5 Ni2 O4 77.4(2) . .
N1 Ni2 N3 87.5(3) . .
O5 Ni2 N3 110.7(3) . .
O4 Ni2 N3 87.6(3) . .
N1 Ni2 N2 87.8(3) . .
O5 Ni2 N2 87.5(3) . .
O4 Ni2 N2 160.9(3) . .
N3 Ni2 N2 86.9(3) . .
N1 Ni2 O6 88.5(3) . .
O5 Ni2 O6 76.0(2) . .
O4 Ni2 O6 77.2(2) . .
N3 Ni2 O6 161.8(3) . .
N2 Ni2 O6 110.7(3) . .
N1 Ni2 Gd1 127.1(2) . .
O5 Ni2 Gd1 45.85(18) . .
O4 Ni2 Gd1 46.28(16) . .
N3 Ni2 Gd1 127.1(2) . .
N2 Ni2 Gd1 127.1(2) . .
O6 Ni2 Gd1 45.46(16) . .
N9 Ni3 O18 164.6(3) . .
N9 Ni3 O17 89.9(3) . .
O18 Ni3 O17 77.0(2) . .
N9 Ni3 N8 85.9(3) . .
O18 Ni3 N8 90.0(3) . .
O17 Ni3 N8 106.6(3) . .
N9 Ni3 O15 107.0(3) . .
O18 Ni3 O15 78.5(2) . .
O17 Ni3 O15 77.7(2) . .
N8 Ni3 O15 166.6(3) . .
N9 Ni3 N7 86.7(3) . .
O18 Ni3 N7 108.1(3) . .
O17 Ni3 N7 164.4(3) . .
N8 Ni3 N7 88.3(3) . .
O15 Ni3 N7 88.7(3) . .
N9 Ni3 Gd2 127.5(2) . .
O18 Ni3 Gd2 46.71(16) . .
O17 Ni3 Gd2 46.87(17) . .
N8 Ni3 Gd2 128.5(2) . .
O15 Ni3 Gd2 45.76(17) . .
N7 Ni3 Gd2 126.1(2) . .
O6 Gd1 O1 177.2(2) . .
O6 Gd1 O2 112.3(2) . .
O1 Gd1 O2 65.3(2) . .
O6 Gd1 O5 64.56(19) . .
O1 Gd1 O5 117.9(2) . .
O2 Gd1 O5 176.76(19) . .
O6 Gd1 O4 65.63(19) . .
O1 Gd1 O4 113.7(2) . .
O2 Gd1 O4 115.1(2) . .
O5 Gd1 O4 64.9(2) . .
O6 Gd1 O3 116.7(2) . .
O1 Gd1 O3 64.0(2) . .
O2 Gd1 O3 65.2(2) . .
O5 Gd1 O3 115.0(2) . .
O4 Gd1 O3 177.55(19) . .
O6 Gd1 O13 69.09(19) . .
O1 Gd1 O13 113.0(2) . .
O2 Gd1 O13 111.68(19) . .
O5 Gd1 O13 66.69(19) . .
O4 Gd1 O13 123.82(19) . .
O3 Gd1 O13 57.4(2) . .
O6 Gd1 O10 112.35(19) . .
O1 Gd1 O10 65.6(2) . .
O2 Gd1 O10 68.5(2) . .
O5 Gd1 O10 113.22(19) . .
O4 Gd1 O10 56.95(19) . .
O3 Gd1 O10 121.74(19) . .
O13 Gd1 O10 178.45(18) . .
O6 Gd1 O7 56.74(18) . .
O1 Gd1 O7 122.24(19) . .
O2 Gd1 O7 66.65(19) . .
O5 Gd1 O7 110.27(19) . .
O4 Gd1 O7 114.39(18) . .
O3 Gd1 O7 68.02(18) . .
O13 Gd1 O7 60.03(18) . .
O10 Gd1 O7 121.15(18) . .
O6 Gd1 O12 113.96(19) . .
O1 Gd1 O12 68.87(19) . .
O2 Gd1 O12 124.81(19) . .
O5 Gd1 O12 57.26(18) . .
O4 Gd1 O12 110.29(19) . .
O3 Gd1 O12 68.2(2) . .
O13 Gd1 O12 61.62(18) . .
O10 Gd1 O12 116.95(17) . .
O7 Gd1 O12 119.36(18) . .
O6 Gd1 O9 123.96(18) . .
O1 Gd1 O9 57.23(19) . .
O2 Gd1 O9 114.64(18) . .
O5 Gd1 O9 68.49(18) . .
O4 Gd1 O9 67.92(17) . .
O3 Gd1 O9 109.68(18) . .
O13 Gd1 O9 117.02(17) . .
O10 Gd1 O9 61.77(17) . .
O7 Gd1 O9 176.86(18) . .
O12 Gd1 O9 57.50(17) . .
O6 Gd1 Ni1 140.43(14) . .
O1 Gd1 Ni1 38.42(15) . .
O2 Gd1 Ni1 38.36(15) . .
O5 Gd1 Ni1 143.61(14) . .
O4 Gd1 Ni1 140.84(14) . .
O3 Gd1 Ni1 37.96(15) . .
O13 Gd1 Ni1 95.34(13) . .
O10 Gd1 Ni1 83.89(13) . .
O7 Gd1 Ni1 83.81(13) . .
O12 Gd1 Ni1 86.45(13) . .
O9 Gd1 Ni1 95.60(12) . .
O15 Gd2 O15 112.7(3) 2_556 .
O15 Gd2 O18 65.31(19) 2_556 2_556
O15 Gd2 O18 117.17(19) . 2_556
O15 Gd2 O18 117.17(19) 2_556 .
O15 Gd2 O18 65.31(19) . .
O18 Gd2 O18 176.0(3) 2_556 .
O15 Gd2 O17 177.0(2) 2_556 .
O15 Gd2 O17 64.58(19) . .
O18 Gd2 O17 114.36(19) 2_556 .
O18 Gd2 O17 63.35(19) . .
O15 Gd2 O17 64.58(19) 2_556 2_556
O15 Gd2 O17 177.00(19) . 2_556
O18 Gd2 O17 63.35(19) 2_556 2_556
O18 Gd2 O17 114.36(19) . 2_556
O17 Gd2 O17 118.1(3) . 2_556
O15 Gd2 O16 56.47(19) 2_556 2_556
O15 Gd2 O16 67.38(19) . 2_556
O18 Gd2 O16 114.96(19) 2_556 2_556
O18 Gd2 O16 68.73(19) . 2_556
O17 Gd2 O16 122.24(19) . 2_556
O17 Gd2 O16 109.65(18) 2_556 2_556
O15 Gd2 O16 67.38(19) 2_556 .
O15 Gd2 O16 56.47(19) . .
O18 Gd2 O16 68.73(19) 2_556 .
O18 Gd2 O16 114.96(19) . .
O17 Gd2 O16 109.65(18) . .
O17 Gd2 O16 122.24(19) 2_556 .
O16 Gd2 O16 64.5(3) 2_556 .
O15 Gd2 O19 125.65(18) 2_556 .
O15 Gd2 O19 113.13(18) . .
O18 Gd2 O19 68.79(17) 2_556 .
O18 Gd2 O19 107.46(17) . .
O17 Gd2 O19 55.86(17) . .
O17 Gd2 O19 69.87(18) 2_556 .
O16 Gd2 O19 175.75(17) 2_556 .
O16 Gd2 O19 119.53(16) . .
O15 Gd2 O19 113.13(18) 2_556 2_556
O15 Gd2 O19 125.65(18) . 2_556
O18 Gd2 O19 107.46(17) 2_556 2_556
O18 Gd2 O19 68.79(17) . 2_556
O17 Gd2 O19 69.87(18) . 2_556
O17 Gd2 O19 55.86(17) 2_556 2_556
O16 Gd2 O19 119.53(16) 2_556 2_556
O16 Gd2 O19 175.75(17) . 2_556
O19 Gd2 O19 56.5(2) . 2_556
O15 Gd2 O14 70.50(19) 2_556 .
O15 Gd2 O14 109.19(19) . .
O18 Gd2 O14 124.85(18) 2_556 .
O18 Gd2 O14 55.18(18) . .
O17 Gd2 O14 111.40(19) . .
O17 Gd2 O14 68.89(18) 2_556 .
O16 Gd2 O14 58.37(18) 2_556 .
O16 Gd2 O14 121.10(18) . .
O19 Gd2 O14 118.11(17) . .
O19 Gd2 O14 62.42(17) 2_556 .
O15 Gd2 O14 109.19(19) 2_556 2_556
O15 Gd2 O14 70.50(19) . 2_556
O18 Gd2 O14 55.18(18) 2_556 2_556
O18 Gd2 O14 124.85(18) . 2_556
O17 Gd2 O14 68.89(18) . 2_556
O17 Gd2 O14 111.40(19) 2_556 2_556
O16 Gd2 O14 121.10(18) 2_556 2_556
O16 Gd2 O14 58.37(18) . 2_556
O19 Gd2 O14 62.42(17) . 2_556
O19 Gd2 O14 118.11(17) 2_556 2_556
O14 Gd2 O14 179.5(3) . 2_556
O2 C84 C17 119.3(9) . .
O2 C84 C13 123.5(9) . .
C17 C84 C13 117.1(9) . .
C11 C82 H82A 109.5 . .
C11 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C11 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C25 C24 C23 121.8(12) . .
C25 C24 H24 119.1 . .
C23 C24 H24 119.1 . .
C66 C85 H85A 109.5 . .
C66 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C66 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C83 C86 C81 124.4(10) . .
C83 C86 O19 110.4(9) . .
C81 C86 O19 125.0(9) . .
O34 N14 O33 142(2) . .
O34 N14 O32 108.4(19) . .
O33 N14 O32 108.1(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.293(10) .
C1 C2 1.420(12) .
C1 C6 1.426(11) .
C2 O9 1.361(9) .
C2 C3 1.361(11) .
C3 C4 1.415(12) .
C3 H3 0.93 .
C4 C5 1.383(13) .
C4 H4 0.93 .
C5 C6 1.394(11) .
C5 H5 0.93 .
C6 C7 1.476(12) .
C7 N5 1.282(10) .
C7 H7 0.93 .
C8 N5 1.438(11) .
C8 C11 1.572(14) .
C8 H8A 0.97 .
C8 H8B 0.97 .
C9 N6 1.488(12) .
C9 C11 1.545(12) .
C9 H9A 0.97 .
C9 H9B 0.97 .
C10 N4 1.482(12) .
C10 C11 1.567(13) .
C10 H10A 0.97 .
C10 H10B 0.97 .
C11 C82 1.568(13) .
C12 N6 1.230(11) .
C12 C13 1.486(13) .
C12 H12 0.93 .
C13 C84 1.383(13) .
C13 C14 1.419(13) .
C14 C15 1.367(13) .
C14 H14 0.93 .
C15 C16 1.406(13) .
C15 H15 0.93 .
C16 C17 1.371(12) .
C16 H16 0.93 .
C17 C84 1.366(12) .
C17 O8 1.393(10) .
C18 O8 1.427(10) .
C18 H18A 0.96 .
C18 H18B 0.96 .
C18 H18C 0.96 .
C19 N4 1.277(12) .
C19 C20 1.417(14) .
C19 H19 0.93 .
C20 C21 1.374(14) .
C20 C22 1.438(14) .
C21 O3 1.304(11) .
C21 C25 1.455(14) .
C22 C23 1.404(16) .
C22 H22 0.93 .
C23 C24 1.400(15) .
C23 H23 0.93 .
C25 C24 1.349(13) .
C25 O13 1.382(11) .
C26 O13 1.426(10) .
C26 H26A 0.96 .
C26 H26B 0.96 .
C26 H26C 0.96 .
C27 O6 1.315(9) .
C27 C28 1.380(11) .
C27 C46 1.401(11) .
C28 C43 1.399(11) .
C28 C29 1.464(12) .
C29 N1 1.298(10) .
C29 H29 0.93 .
C30 N1 1.491(11) .
C30 C33 1.529(12) .
C30 H30A 0.97 .
C30 H30B 0.97 .
C31 N2 1.488(10) .
C31 C33 1.519(11) .
C31 H31A 0.97 .
C31 H31B 0.97 .
C32 N3 1.489(10) .
C32 C33 1.567(11) .
C32 H32A 0.97 .
C32 H32B 0.97 .
C33 C34 1.547(11) .
C34 H34A 0.96 .
C34 H34B 0.96 .
C34 H34C 0.96 .
C35 N2 1.269(11) .
C35 C36 1.451(12) .
C35 H35 0.93 .
C36 C41 1.366(12) .
C36 C37 1.419(12) .
C37 C38 1.358(13) .
C37 H37 0.93 .
C38 C39 1.394(13) .
C38 H38 0.93 .
C39 C40 1.395(13) .
C39 H39 0.93 .
C40 O12 1.381(11) .
C40 C41 1.441(12) .
C41 O5 1.313(10) .
C42 O12 1.463(10) .
C42 H42A 0.96 .
C42 H42B 0.96 .
C42 H42C 0.96 .
C43 C44 1.345(12) .
C43 H43 0.93 .
C44 C45 1.373(12) .
C44 H44 0.93 .
C45 C46 1.378(11) .
C45 H45 0.93 .
C46 O7 1.343(10) .
C47 O7 1.453(10) .
C47 H47A 0.96 .
C47 H47B 0.96 .
C47 H47C 0.96 .
C48 N3 1.287(10) .
C48 C49 1.424(12) .
C48 H48 0.93 .
C49 C50 1.387(12) .
C49 C54 1.419(12) .
C50 C51 1.394(12) .
C50 H50 0.93 .
C51 C52 1.364(12) .
C51 H51 0.93 .
C52 C53 1.334(12) .
C52 H52 0.93 .
C53 O10 1.379(10) .
C53 C54 1.406(11) .
C54 O4 1.335(9) .
C55 O10 1.423(10) .
C55 H55A 0.96 .
C55 H55B 0.96 .
C55 H55C 0.96 .
C56 C57 1.369(13) .
C56 O16 1.389(11) .
C56 C61 1.392(13) .
C57 C58 1.368(14) .
C57 H57 0.93 .
C58 C59 1.334(13) .
C58 H58 0.93 .
C59 C60 1.392(13) .
C59 H59 0.93 .
C60 C61 1.419(13) .
C60 C62 1.434(13) .
C61 O15 1.277(11) .
C62 N7 1.287(11) .
C62 H62 0.93 .
C64 N7 1.461(11) .
C64 C66 1.564(13) .
C64 H64A 0.97 .
C64 H64B 0.97 .
C66 C68 1.512(13) .
C66 C67 1.547(13) .
C66 C85 1.548(14) .
C67 N9 1.489(11) .
C67 H67A 0.97 .
C67 H67B 0.97 .
C68 N8 1.514(12) .
C68 H68A 0.97 .
C68 H68B 0.97 .
C69 N8 1.275(12) .
C69 C70 1.389(13) .
C69 H69 0.93 .
C70 C75 1.421(13) .
C70 C71 1.428(13) .
C71 C72 1.402(14) .
C71 H71 0.93 .
C72 C73 1.422(14) .
C72 H72 0.93 .
C73 C74 1.399(13) .
C73 H73 0.93 .
C74 O14 1.354(11) .
C74 C75 1.446(13) .
C75 O18 1.327(10) .
C76 O14 1.410(10) .
C76 H76A 0.96 .
C76 H76B 0.96 .
C76 H76C 0.96 .
C77 N9 1.311(11) .
C77 C78 1.454(13) .
C77 H77 0.93 .
C78 C79 1.373(12) .
C78 C83 1.458(12) .
C79 C80 1.408(13) .
C79 H79 0.93 .
C80 C81 1.358(14) .
C80 H80 0.93 .
C81 C86 1.392(12) .
C81 H81 0.93 .
C83 O17 1.304(10) .
C83 C86 1.389(12) .
C088 O9 1.434(9) .
C088 H08A 0.96 .
C088 H08B 0.96 .
C088 H08C 0.96 .
C87 O19 1.437(10) .
C87 H87A 0.96 .
C87 H87B 0.96 .
C87 H87C 0.96 .
C113 O16 1.413(10) .
C113 H11A 0.96 .
C113 H11B 0.96 .
C113 H11C 0.96 .
N1 Ni2 2.005(7) .
N2 Ni2 2.078(7) .
N3 Ni2 2.077(8) .
N4 Ni1 2.053(8) .
N5 Ni1 2.050(7) .
N6 Ni1 2.062(8) .
N7 Ni3 2.077(8) .
N8 Ni3 2.059(8) .
N9 Ni3 2.031(8) .
N13 O31 1.228(15) .
N13 O30 1.238(9) .
N13 O30 1.238(9) 2
O1 Ni1 2.065(6) .
O1 Gd1 2.374(6) .
O2 C84 1.345(10) .
O2 Ni1 2.063(6) .
O2 Gd1 2.380(6) .
O3 Ni1 2.041(6) .
O3 Gd1 2.430(6) .
O4 Ni2 2.066(6) .
O4 Gd1 2.405(6) .
O5 Ni2 2.048(6) .
O5 Gd1 2.391(6) .
O6 Ni2 2.085(6) .
O6 Gd1 2.373(6) .
O7 Gd1 2.893(6) .
O9 Gd1 2.907(6) .
O10 Gd1 2.884(6) .
O12 Gd1 2.901(6) .
O13 Gd1 2.877(6) .
O14 Gd2 2.950(6) .
O15 Ni3 2.060(6) .
O15 Gd2 2.393(6) .
O16 Gd2 2.877(6) .
O19 C86 1.401(11) .
O19 Gd2 2.946(6) .
O17 Ni3 2.051(6) .
O17 Gd2 2.434(6) .
O18 Ni3 2.051(6) .
O18 Gd2 2.428(6) .
Ni1 Gd1 3.3054(14) .
Ni2 Gd1 3.3129(13) .
Ni3 Gd2 3.3214(13) .
Gd2 O15 2.393(6) 2_556
Gd2 O18 2.428(6) 2_556
Gd2 O17 2.434(6) 2_556
Gd2 O16 2.877(6) 2_556
Gd2 O19 2.946(6) 2_556
Gd2 O14 2.950(6) 2_556
C82 H82A 0.96 .
C82 H82B 0.96 .
C82 H82C 0.96 .
C24 H24 0.93 .
C85 H85A 0.96 .
C85 H85B 0.96 .
C85 H85C 0.96 .
N14 O34 1.22(3) .
N14 O33 1.24(3) .
N14 O32 1.26(3) .
