#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/26/7102614.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_7102614
loop_
_publ_author_name
'Yamaguchi, Tomoka'
'Sunatsuki, Yukinari'
'Kojima, Masaaki'
'Akashi, Haruo'
'Tsuchimoto, Masanobu'
'Re, Nazzareno'
'Osa, Shutaro'
'Matsumoto, Naohide'
_publ_section_title
;
 Ferromagnetic NiII-GdIII interactions in complexes with NiGd, NiGdNi,
 and NiGdGdNi cores supported by tripodal ligands.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1048
_journal_page_last               1049
_journal_paper_doi               10.1039/b401033g
_journal_year                    2004
_chemical_formula_moiety         'C54 H60 Gd N7 O13 Ni2 '
_chemical_formula_sum            'C54 H60 Gd N7 Ni2 O13'
_chemical_formula_weight         1289.76
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.290(2)
_cell_angle_beta                 104.022(2)
_cell_angle_gamma                111.761(1)
_cell_formula_units_Z            2
_cell_length_a                   13.2245(5)
_cell_length_b                   13.8535(4)
_cell_length_c                   16.4979(5)
_cell_measurement_reflns_used    8524
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.8
_cell_volume                     2708.3(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.8565
_diffrn_measured_fraction_theta_max 0.8565
_diffrn_measurement_device_type  'Rigaku RAXIS-IV'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40228
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.972
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1314.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.89
_refine_diff_density_min         -1.41
_refine_ls_extinction_coef       281(19)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     733
_refine_ls_number_reflns         10630
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w == 1/[0.0016Fo² + 1.0000σ(Fo²) + 0.5000]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                8846
_reflns_number_total             10631
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b401033g.txt
_cod_data_source_block           030226
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C54 H60 Gd N7 O13 Ni2 '
_cod_database_code               7102614
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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
Gd(1) Gd 0.32655(2) 0.11971(2) 0.74909(2) 0.01572(7) Uani 1.00 1 d
Ni(1) Ni 0.27478(5) 0.13334(5) 0.55270(4) 0.0178(2) Uani 1.00 1 d
Ni(2) Ni 0.48892(5) 0.25598(5) 0.91892(4) 0.0174(2) Uani 1.00 1 d
O(1) O 0.2710(3) 0.0029(3) 0.6196(2) 0.0231(9) Uani 1.00 1 d
O(2) O 0.2106(3) 0.1687(3) 0.6478(2) 0.0187(9) Uani 1.00 1 d
O(3) O 0.4247(3) 0.1905(3) 0.6469(2) 0.0190(9) Uani 1.00 1 d
O(4) O 0.4152(3) 0.2971(3) 0.8052(2) 0.0187(9) Uani 1.00 1 d
O(5) O 0.3136(3) 0.1556(3) 0.8904(2) 0.0196(9) Uani 1.00 1 d
O(6) O 0.4986(3) 0.1466(3) 0.8386(2) 0.0219(9) Uani 1.00 1 d
O(7) O 0.2883(3) -0.0465(3) 0.8149(2) 0.024(1) Uani 1.00 1 d
O(8) O 0.1403(3) -0.0219(3) 0.7437(2) 0.027(1) Uani 1.00 1 d
O(9) O 0.1213(4) -0.1606(3) 0.8121(3) 0.048(1) Uani 1.00 1 d
O(10) O 0.0659(4) 0.4369(4) 1.0799(4) 0.056(2) Uani 1.00 1 d
O(11) O -0.0594(4) 0.3661(4) 0.9132(4) 0.057(2) Uani 1.00 1 d
O(12) O 1.011(3) 0.625(3) 0.633(2) 0.48(2) Uiso 1.00 1 d
O(13) O 0.887(2) 0.544(2) 0.426(2) 0.44(2) Uiso 1.00 1 d
N(1) N 0.3188(4) 0.0705(3) 0.4615(3) 0.021(1) Uani 1.00 1 d
N(2) N 0.1184(4) 0.1028(3) 0.4723(3) 0.019(1) Uani 1.00 1 d
N(3) N 0.3299(4) 0.2707(3) 0.4968(3) 0.020(1) Uani 1.00 1 d
N(4) N 0.6358(4) 0.3816(3) 0.9241(3) 0.020(1) Uani 1.00 1 d
N(5) N 0.4654(4) 0.3416(3) 1.0078(3) 0.019(1) Uani 1.00 1 d
N(6) N 0.5814(4) 0.2046(4) 1.0158(3) 0.020(1) Uani 1.00 1 d
N(7) N 0.1814(4) -0.0795(4) 0.7914(3) 0.028(1) Uani 1.00 1 d
C(1) C 0.1878(5) 0.1721(5) 0.2683(3) 0.030(1) Uani 1.00 1 d
C(2) C 0.2187(5) 0.1615(4) 0.3623(3) 0.023(1) Uani 1.00 1 d
C(3) C 0.3131(5) 0.1189(4) 0.3817(3) 0.023(1) Uani 1.00 1 d
C(4) C 0.3449(4) -0.0101(4) 0.4641(3) 0.022(1) Uani 1.00 1 d
C(5) C 0.3443(4) -0.0791(4) 0.5305(3) 0.022(1) Uani 1.00 1 d
C(6) C 0.3029(5) -0.0734(4) 0.6012(3) 0.023(1) Uani 1.00 1 d
C(7) C 0.2934(6) -0.1566(5) 0.6522(4) 0.032(2) Uani 1.00 1 d
C(8) C 0.3273(6) -0.2349(5) 0.6353(4) 0.033(2) Uani 1.00 1 d
C(9) C 0.3681(5) -0.2400(5) 0.5677(4) 0.033(2) Uani 1.00 1 d
C(10) C 0.3764(5) -0.1622(4) 0.5149(4) 0.025(1) Uani 1.00 1 d
C(11) C 0.1115(5) 0.0808(5) 0.3840(3) 0.026(1) Uani 1.00 1 d
C(12) C 0.0394(4) 0.1297(4) 0.4858(4) 0.025(1) Uani 1.00 1 d
C(13) C 0.0328(4) 0.1670(4) 0.5668(3) 0.023(1) Uani 1.00 1 d
C(14) C 0.1163(4) 0.1855(4) 0.6431(3) 0.021(1) Uani 1.00 1 d
C(15) C 0.1007(5) 0.2240(4) 0.7149(4) 0.026(1) Uani 1.00 1 d
C(16) C 0.0040(5) 0.2440(5) 0.7122(4) 0.033(2) Uani 1.00 1 d
C(17) C -0.0768(5) 0.2294(6) 0.6364(4) 0.039(2) Uani 1.00 1 d
C(18) C -0.0621(5) 0.1915(5) 0.5665(4) 0.030(2) Uani 1.00 1 d
C(19) C 0.2574(4) 0.2680(4) 0.4137(3) 0.022(1) Uani 1.00 1 d
C(20) C 0.4320(4) 0.3367(4) 0.5155(3) 0.021(1) Uani 1.00 1 d
C(21) C 0.5248(4) 0.3421(4) 0.5858(3) 0.019(1) Uani 1.00 1 d
C(22) C 0.5192(4) 0.2678(4) 0.6457(3) 0.019(1) Uani 1.00 1 d
C(23) C 0.6208(4) 0.2784(4) 0.7032(3) 0.021(1) Uani 1.00 1 d
C(24) C 0.7234(4) 0.3584(4) 0.7038(3) 0.024(1) Uani 1.00 1 d
C(25) C 0.7280(5) 0.4314(4) 0.6469(4) 0.027(1) Uani 1.00 1 d
C(26) C 0.6290(5) 0.4221(4) 0.5885(3) 0.023(1) Uani 1.00 1 d
C(27) C 0.7572(5) 0.4551(5) 1.1583(3) 0.029(1) Uani 1.00 1 d
C(28) C 0.6683(5) 0.3877(4) 1.0791(3) 0.023(1) Uani 1.00 1 d
C(29) C 0.7239(5) 0.4060(4) 1.0038(3) 0.024(1) Uani 1.00 1 d
C(30) C 0.6491(4) 0.4538(4) 0.8735(3) 0.019(1) Uani 1.00 1 d
C(31) C 0.5638(4) 0.4607(4) 0.8018(3) 0.019(1) Uani 1.00 1 d
C(32) C 0.4523(4) 0.3887(4) 0.7734(3) 0.018(1) Uani 1.00 1 d
C(33) C 0.3753(4) 0.4138(4) 0.7116(3) 0.019(1) Uani 1.00 1 d
C(34) C 0.4085(5) 0.5090(4) 0.6781(3) 0.023(1) Uani 1.00 1 d
C(35) C 0.5201(5) 0.5803(4) 0.7050(3) 0.023(1) Uani 1.00 1 d
C(36) C 0.5972(5) 0.5557(4) 0.7647(3) 0.022(1) Uani 1.00 1 d
C(37) C 0.5685(4) 0.4232(4) 1.0616(3) 0.024(1) Uani 1.00 1 d
C(38) C 0.3741(5) 0.3208(4) 1.0309(3) 0.024(1) Uani 1.00 1 d
C(39) C 0.2640(4) 0.2437(4) 0.9923(3) 0.022(1) Uani 1.00 1 d
C(40) C 0.2378(4) 0.1659(4) 0.9254(3) 0.020(1) Uani 1.00 1 d
C(41) C 0.1226(4) 0.0927(4) 0.8991(3) 0.023(1) Uani 1.00 1 d
C(42) C 0.0416(5) 0.0976(5) 0.9359(4) 0.028(1) Uani 1.00 1 d
C(43) C 0.0682(5) 0.1717(5) 1.0032(4) 0.031(2) Uani 1.00 1 d
C(44) C 0.1778(5) 0.2423(4) 1.0307(4) 0.025(1) Uani 1.00 1 d
C(45) C 0.6271(5) 0.2719(4) 1.0958(3) 0.024(1) Uani 1.00 1 d
C(46) C 0.6228(5) 0.1353(4) 1.0102(3) 0.024(1) Uani 1.00 1 d
C(47) C 0.6044(4) 0.0675(4) 0.9359(3) 0.021(1) Uani 1.00 1 d
C(48) C 0.5452(4) 0.0762(4) 0.8545(3) 0.020(1) Uani 1.00 1 d
C(49) C 0.5404(5) 0.0101(4) 0.7877(4) 0.027(1) Uani 1.00 1 d
C(50) C 0.5886(5) -0.0631(5) 0.8002(4) 0.028(2) Uani 1.00 1 d
C(51) C 0.6467(5) -0.0726(5) 0.8801(4) 0.030(2) Uani 1.00 1 d
C(52) C 0.6551(5) -0.0067(5) 0.9465(4) 0.029(2) Uani 1.00 1 d
C(53) C 0.0395(7) 0.3865(7) 1.1466(6) 0.061(3) Uani 1.00 1 d
C(54) C -0.1493(6) 0.2631(5) 0.8997(5) 0.040(2) Uani 1.00 1 d
H(1) H 0.1538 0.2220 0.2585 0.032 Uiso 1.00 1 c
H(2) H 0.2541 0.1945 0.2490 0.032 Uiso 1.00 1 c
H(3) H 0.1363 0.1065 0.2389 0.032 Uiso 1.00 1 c
H(4) H 0.3833 0.1748 0.3857 0.027 Uiso 1.00 1 c
H(5) H 0.2991 0.0679 0.3373 0.027 Uiso 1.00 1 c
H(6) H 0.3673 -0.0268 0.4171 0.025 Uiso 1.00 1 c
H(7) H 0.4042 -0.1647 0.4673 0.030 Uiso 1.00 1 c
H(8) H 0.3902 -0.2957 0.5572 0.040 Uiso 1.00 1 c
H(9) H 0.3224 -0.2878 0.6724 0.040 Uiso 1.00 1 c
H(10) H 0.2628 -0.1582 0.6989 0.042 Uiso 1.00 1 c
H(11) H 0.1083 0.0120 0.3743 0.029 Uiso 1.00 1 c
H(12) H 0.0456 0.0868 0.3496 0.029 Uiso 1.00 1 c
H(13) H -0.0204 0.1245 0.4383 0.026 Uiso 1.00 1 c
H(14) H -0.1179 0.1807 0.5149 0.035 Uiso 1.00 1 c
H(15) H -0.1409 0.2460 0.6339 0.048 Uiso 1.00 1 c
H(16) H -0.0067 0.2676 0.7624 0.041 Uiso 1.00 1 c
H(17) H 0.1566 0.2369 0.7667 0.031 Uiso 1.00 1 c
H(18) H 0.1931 0.2794 0.4200 0.025 Uiso 1.00 1 c
H(19) H 0.2982 0.3216 0.3848 0.024 Uiso 1.00 1 c
H(20) H 0.4492 0.3892 0.4785 0.025 Uiso 1.00 1 c
H(21) H 0.6319 0.4719 0.5489 0.028 Uiso 1.00 1 c
H(22) H 0.7974 0.4867 0.6476 0.030 Uiso 1.00 1 c
H(23) H 0.7905 0.3627 0.7437 0.027 Uiso 1.00 1 c
H(24) H 0.6199 0.2292 0.7432 0.026 Uiso 1.00 1 c
H(25) H 0.8151 0.4285 1.1749 0.032 Uiso 1.00 1 c
H(26) H 0.7891 0.5252 1.1460 0.032 Uiso 1.00 1 c
H(27) H 0.7222 0.4529 1.2025 0.032 Uiso 1.00 1 c
H(28) H 0.7647 0.3620 1.0046 0.028 Uiso 1.00 1 c
H(29) H 0.7741 0.4770 1.0088 0.028 Uiso 1.00 1 c
H(30) H 0.7220 0.5079 0.8844 0.023 Uiso 1.00 1 c
H(31) H 0.6738 0.6031 0.7814 0.027 Uiso 1.00 1 c
H(32) H 0.5429 0.6454 0.6821 0.028 Uiso 1.00 1 c
H(33) H 0.3551 0.5256 0.6369 0.028 Uiso 1.00 1 c
H(34) H 0.2995 0.3652 0.6924 0.024 Uiso 1.00 1 c
H(35) H 0.5869 0.4851 1.0341 0.028 Uiso 1.00 1 c
H(36) H 0.5546 0.4371 1.1135 0.028 Uiso 1.00 1 c
H(37) H 0.3803 0.3616 1.0797 0.029 Uiso 1.00 1 c
H(38) H 0.1971 0.2921 1.0774 0.032 Uiso 1.00 1 c
H(39) H 0.0121 0.1736 1.0291 0.040 Uiso 1.00 1 c
H(40) H -0.0341 0.0494 0.9150 0.035 Uiso 1.00 1 c
H(41) H 0.1018 0.0393 0.8548 0.025 Uiso 1.00 1 c
H(42) H 0.5699 0.2578 1.1246 0.029 Uiso 1.00 1 c
H(43) H 0.6886 0.2580 1.1293 0.029 Uiso 1.00 1 c
H(44) H 0.6711 0.1273 1.0603 0.030 Uiso 1.00 1 c
H(45) H 0.6964 -0.0114 1.0011 0.037 Uiso 1.00 1 c
H(46) H 0.6797 -0.1233 0.8887 0.041 Uiso 1.00 1 c
H(47) H 0.5820 -0.1077 0.7537 0.036 Uiso 1.00 1 c
H(48) H 0.5028 0.0160 0.7322 0.032 Uiso 1.00 1 c
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.339 1.112
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Gd Gd -0.165 3.904
;
International Tables for Crystallography
(1992, 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_publ_flag
O(1) Ni(1) O(2) 82.3(2) yes
O(1) Ni(1) O(3) 76.5(1) yes
O(1) Ni(1) N(1) 89.0(2) yes
O(1) Ni(1) N(2) 109.6(1) yes
O(1) Ni(1) N(3) 162.8(2) yes
O(1) Ni(1) Gd(1) 50.9(1) yes
O(2) Ni(1) O(3) 82.2(1) yes
O(2) Ni(1) N(1) 169.2(2) yes
O(2) Ni(1) N(2) 86.9(2) yes
O(2) Ni(1) N(3) 105.3(2) yes
O(2) Ni(1) Gd(1) 45.6(1) yes
O(3) Ni(1) N(1) 102.1(2) yes
O(3) Ni(1) N(2) 166.7(2) yes
O(3) Ni(1) N(3) 89.2(1) yes
O(3) Ni(1) Gd(1) 48.5(1) yes
N(1) Ni(1) N(2) 89.9(2) yes
N(1) Ni(1) N(3) 84.7(2) yes
N(1) Ni(1) Gd(1) 131.2(1) yes
N(2) Ni(1) N(3) 86.4(2) yes
N(2) Ni(1) Gd(1) 125.9(1) yes
N(3) Ni(1) Gd(1) 124.6(1) yes
O(4) Ni(2) O(5) 74.9(1) yes
O(4) Ni(2) O(6) 81.2(2) yes
O(4) Ni(2) N(4) 89.0(2) yes
O(4) Ni(2) N(5) 104.6(2) yes
O(4) Ni(2) N(6) 167.1(2) yes
O(4) Ni(2) Gd(1) 48.20(9) yes
O(5) Ni(2) O(6) 84.1(1) yes
O(5) Ni(2) N(4) 161.9(2) yes
O(5) Ni(2) N(5) 89.4(2) yes
O(5) Ni(2) N(6) 110.2(2) yes
O(5) Ni(2) Gd(1) 50.3(1) yes
O(6) Ni(2) N(4) 101.7(2) yes
O(6) Ni(2) N(5) 169.9(2) yes
O(6) Ni(2) N(6) 87.5(2) yes
O(6) Ni(2) Gd(1) 46.1(1) yes
N(4) Ni(2) N(5) 86.8(2) yes
N(4) Ni(2) N(6) 87.2(2) yes
N(4) Ni(2) Gd(1) 123.1(1) yes
N(5) Ni(2) N(6) 87.5(2) yes
N(5) Ni(2) Gd(1) 132.7(1) yes
N(6) Ni(2) Gd(1) 125.5(1) yes
C(6) O(1) Gd(1) 131.4(3) yes
C(6) O(1) Ni(1) 127.2(4) yes
Ni(1) O(1) Gd(1) 87.3(1) yes
C(14) O(2) Gd(1) 134.3(3) yes
C(14) O(2) Ni(1) 130.3(3) yes
Ni(1) O(2) Gd(1) 93.1(2) yes
C(22) O(3) Gd(1) 136.5(3) yes
C(22) O(3) Ni(1) 127.9(3) yes
Ni(1) O(3) Gd(1) 90.6(1) yes
C(32) O(4) Gd(1) 135.2(3) yes
C(32) O(4) Ni(2) 127.5(3) yes
Ni(2) O(4) Gd(1) 90.8(1) yes
C(40) O(5) Gd(1) 137.4(3) yes
C(40) O(5) Ni(2) 126.2(3) yes
Ni(2) O(5) Gd(1) 87.2(1) yes
C(48) O(6) Gd(1) 126.4(3) yes
C(48) O(6) Ni(2) 130.6(3) yes
Ni(2) O(6) Gd(1) 93.3(2) yes
N(7) O(7) Gd(1) 96.9(3) yes
N(7) O(8) Gd(1) 95.5(3) yes
C(3) N(1) C(4) 116.4(5) yes
C(3) N(1) Ni(1) 116.5(4) yes
C(4) N(1) Ni(1) 127.0(4) yes
C(11) N(2) C(12) 115.3(5) yes
C(11) N(2) Ni(1) 114.3(4) yes
C(12) N(2) Ni(1) 127.1(3) yes
C(19) N(3) C(20) 118.2(4) yes
C(19) N(3) Ni(1) 113.8(3) yes
C(20) N(3) Ni(1) 124.0(4) yes
C(29) N(4) C(30) 116.0(4) yes
C(29) N(4) Ni(2) 115.8(3) yes
C(30) N(4) Ni(2) 126.3(3) yes
C(37) N(5) C(38) 116.6(5) yes
C(37) N(5) Ni(2) 116.0(4) yes
C(38) N(5) Ni(2) 126.3(3) yes
C(45) N(6) C(46) 115.6(5) yes
C(45) N(6) Ni(2) 115.3(4) yes
C(46) N(6) Ni(2) 127.4(4) yes
O(7) N(7) O(8) 115.8(4) yes
O(7) N(7) O(9) 122.2(5) yes
O(8) N(7) O(9) 122.1(5) yes
C(2) C(1) H(1) 109.6 no
C(2) C(1) H(2) 109.3 no
C(2) C(1) H(3) 109.5 no
H(1) C(1) H(2) 109.5 no
H(1) C(1) H(3) 109.5 no
H(2) C(1) H(3) 109.5 no
C(3) C(2) C(11) 109.0(5) yes
C(3) C(2) C(19) 110.5(4) yes
C(3) C(2) C(1) 108.7(5) yes
C(11) C(2) C(19) 110.2(5) yes
C(11) C(2) C(1) 107.9(4) yes
C(19) C(2) C(1) 110.5(5) yes
H(4) C(3) H(5) 109.5 no
H(4) C(3) N(1) 108.9 no
H(4) C(3) C(2) 108.9 no
H(5) C(3) N(1) 109.0 no
H(5) C(3) C(2) 108.9 no
N(1) C(3) C(2) 111.6(5) yes
C(5) C(4) H(6) 116.1 no
C(5) C(4) N(1) 127.8(6) yes
H(6) C(4) N(1) 116.1 no
C(6) C(5) C(10) 120.6(5) yes
C(6) C(5) C(4) 124.4(6) yes
C(10) C(5) C(4) 114.6(5) yes
C(7) C(6) O(1) 120.1(6) yes
C(7) C(6) C(5) 116.1(6) yes
O(1) C(6) C(5) 123.8(5) yes
C(8) C(7) H(10) 119.4 no
C(8) C(7) C(6) 121.2(6) yes
H(10) C(7) C(6) 119.4 no
C(9) C(8) H(9) 118.7 no
C(9) C(8) C(7) 122.6(6) yes
H(9) C(8) C(7) 118.7 no
C(10) C(9) H(8) 120.8 no
C(10) C(9) C(8) 118.3(7) yes
H(8) C(9) C(8) 120.8 no
H(7) C(10) C(5) 119.5 no
H(7) C(10) C(9) 119.5 no
C(5) C(10) C(9) 121.1(6) yes
H(11) C(11) H(12) 109.5 no
H(11) C(11) N(2) 109.6 no
H(11) C(11) C(2) 109.5 no
H(12) C(11) N(2) 109.6 no
H(12) C(11) C(2) 109.6 no
N(2) C(11) C(2) 109.1(4) yes
C(13) C(12) H(13) 116.7 no
C(13) C(12) N(2) 126.7(5) yes
H(13) C(12) N(2) 116.6 no
C(14) C(13) C(18) 118.2(6) yes
C(14) C(13) C(12) 124.9(6) yes
C(18) C(13) C(12) 116.8(5) yes
C(15) C(14) O(2) 119.3(4) yes
C(15) C(14) C(13) 118.9(6) yes
O(2) C(14) C(13) 121.8(5) yes
C(16) C(15) H(17) 119.5 no
C(16) C(15) C(14) 121.0(5) yes
H(17) C(15) C(14) 119.6 no
C(17) C(16) H(16) 119.8 no
C(17) C(16) C(15) 120.4(7) yes
H(16) C(16) C(15) 119.8 no
C(18) C(17) H(15) 120.6 no
C(18) C(17) C(16) 118.8(7) yes
H(15) C(17) C(16) 120.6 no
H(14) C(18) C(13) 118.6 no
H(14) C(18) C(17) 118.7 no
C(13) C(18) C(17) 122.7(5) yes
H(18) C(19) H(19) 109.5 no
H(18) C(19) N(3) 109.1 no
H(18) C(19) C(2) 109.2 no
H(19) C(19) N(3) 109.1 no
H(19) C(19) C(2) 109.1 no
N(3) C(19) C(2) 110.7(5) yes
C(21) C(20) H(20) 115.8 no
C(21) C(20) N(3) 128.6(5) yes
H(20) C(20) N(3) 115.7 no
C(22) C(21) C(26) 119.3(5) yes
C(22) C(21) C(20) 124.9(4) yes
C(26) C(21) C(20) 115.6(5) yes
C(23) C(22) O(3) 120.4(5) yes
C(23) C(22) C(21) 116.9(4) yes
O(3) C(22) C(21) 122.7(4) yes
C(24) C(23) H(24) 118.7 no
C(24) C(23) C(22) 122.5(5) yes
H(24) C(23) C(22) 118.8 no
C(25) C(24) H(23) 119.7 no
C(25) C(24) C(23) 120.4(5) yes
H(23) C(24) C(23) 119.9 no
C(26) C(25) H(22) 120.8 no
C(26) C(25) C(24) 118.4(5) yes
H(22) C(25) C(24) 120.8 no
H(21) C(26) C(21) 118.8 no
H(21) C(26) C(25) 118.7 no
C(21) C(26) C(25) 122.5(5) yes
C(28) C(27) H(25) 109.5 no
C(28) C(27) H(26) 109.5 no
C(28) C(27) H(27) 109.4 no
H(25) C(27) H(26) 109.5 no
H(25) C(27) H(27) 109.5 no
H(26) C(27) H(27) 109.5 no
C(29) C(28) C(37) 110.3(5) yes
C(29) C(28) C(45) 111.5(5) yes
C(29) C(28) C(27) 108.3(4) yes
C(37) C(28) C(45) 109.4(4) yes
C(37) C(28) C(27) 107.9(5) yes
C(45) C(28) C(27) 109.3(4) yes
H(28) C(29) H(29) 109.4 no
H(28) C(29) N(4) 109.4 no
H(28) C(29) C(28) 109.4 no
H(29) C(29) N(4) 109.4 no
H(29) C(29) C(28) 109.4 no
N(4) C(29) C(28) 109.7(4) yes
C(31) C(30) H(30) 116.6 no
C(31) C(30) N(4) 126.7(4) yes
H(30) C(30) N(4) 116.7 no
C(32) C(31) C(36) 119.0(5) yes
C(32) C(31) C(30) 126.2(5) yes
C(36) C(31) C(30) 114.5(4) yes
C(33) C(32) O(4) 118.4(4) yes
C(33) C(32) C(31) 119.4(5) yes
O(4) C(32) C(31) 122.1(5) yes
C(34) C(33) H(34) 119.6 no
C(34) C(33) C(32) 120.8(4) yes
H(34) C(33) C(32) 119.6 no
C(35) C(34) H(33) 120.0 no
C(35) C(34) C(33) 120.1(5) yes
H(33) C(34) C(33) 119.9 no
C(36) C(35) H(32) 120.2 no
C(36) C(35) C(34) 119.6(5) yes
H(32) C(35) C(34) 120.2 no
H(31) C(36) C(31) 119.5 no
H(31) C(36) C(35) 119.6 no
C(31) C(36) C(35) 121.0(4) yes
H(35) C(37) H(36) 109.5 no
H(35) C(37) N(5) 109.1 no
H(35) C(37) C(28) 109.2 no
H(36) C(37) N(5) 109.1 no
H(36) C(37) C(28) 109.0 no
N(5) C(37) C(28) 111.0(5) yes
C(39) C(38) H(37) 115.9 no
C(39) C(38) N(5) 128.2(6) yes
H(37) C(38) N(5) 115.9 no
C(40) C(39) C(44) 119.2(4) yes
C(40) C(39) C(38) 125.5(6) yes
C(44) C(39) C(38) 115.1(5) yes
C(41) C(40) O(5) 119.9(5) yes
C(41) C(40) C(39) 116.3(5) yes
O(5) C(40) C(39) 123.7(4) yes
C(42) C(41) H(41) 119.0 no
C(42) C(41) C(40) 122.1(5) yes
H(41) C(41) C(40) 118.9 no
C(43) C(42) H(40) 119.3 no
C(43) C(42) C(41) 121.5(5) yes
H(40) C(42) C(41) 119.3 no
C(44) C(43) H(39) 121.0 no
C(44) C(43) C(42) 118.1(7) yes
H(39) C(43) C(42) 121.0 no
H(38) C(44) C(39) 118.6 no
H(38) C(44) C(43) 118.7 no
C(39) C(44) C(43) 122.8(6) yes
H(42) C(45) H(43) 109.5 no
H(42) C(45) N(6) 109.4 no
H(42) C(45) C(28) 109.3 no
H(43) C(45) N(6) 109.3 no
H(43) C(45) C(28) 109.4 no
N(6) C(45) C(28) 109.9(4) yes
C(47) C(46) H(44) 116.2 no
C(47) C(46) N(6) 127.6(5) yes
H(44) C(46) N(6) 116.2 no
C(48) C(47) C(52) 119.0(5) yes
C(48) C(47) C(46) 123.8(6) yes
C(52) C(47) C(46) 117.0(5) yes
C(49) C(48) O(6) 119.4(5) yes
C(49) C(48) C(47) 117.7(6) yes
O(6) C(48) C(47) 122.8(5) yes
C(50) C(49) H(48) 119.0 no
C(50) C(49) C(48) 121.9(5) yes
H(48) C(49) C(48) 119.1 no
C(51) C(50) H(47) 119.5 no
C(51) C(50) C(49) 120.8(6) yes
H(47) C(50) C(49) 119.6 no
C(52) C(51) H(46) 120.9 no
C(52) C(51) C(50) 118.4(7) yes
H(46) C(51) C(50) 120.8 no
H(45) C(52) C(47) 118.9 no
H(45) C(52) C(51) 119.0 no
C(47) C(52) C(51) 122.1(5) yes
Ni(1) Gd(1) Ni(2) 139.94(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Gd(1) Ni(1) 3.1669(7) yes
Gd(1) Ni(2) 3.1702(6) yes
Gd(1) O(1) 2.459(4) yes
Gd(1) O(2) 2.268(4) yes
Gd(1) O(3) 2.372(4) yes
Gd(1) O(4) 2.364(3) yes
Gd(1) O(5) 2.441(4) yes
Gd(1) O(6) 2.288(4) yes
Gd(1) O(7) 2.483(4) yes
Gd(1) O(8) 2.497(4) yes
Ni(1) O(1) 2.114(4) yes
Ni(1) O(2) 2.090(4) yes
Ni(1) O(3) 2.074(3) yes
Ni(1) N(1) 2.037(5) yes
Ni(1) N(2) 2.057(4) yes
Ni(1) N(3) 2.078(4) yes
Ni(2) O(4) 2.081(4) yes
Ni(2) O(5) 2.146(3) yes
Ni(2) O(6) 2.068(4) yes
Ni(2) N(4) 2.054(4) yes
Ni(2) N(5) 2.033(5) yes
Ni(2) N(6) 2.065(5) yes
O(1) C(6) 1.332(8) yes
O(2) C(14) 1.336(8) yes
O(3) C(22) 1.315(6) yes
O(4) C(32) 1.341(6) yes
O(5) C(40) 1.320(8) yes
O(6) C(48) 1.329(8) yes
O(7) N(7) 1.270(6) yes
O(8) N(7) 1.294(7) yes
O(9) N(7) 1.218(6) yes
O(10) C(53) 1.35(1) yes
O(11) C(54) 1.453(7) yes
N(1) C(3) 1.479(7) yes
N(1) C(4) 1.283(8) yes
N(2) C(11) 1.461(7) yes
N(2) C(12) 1.296(9) yes
N(3) C(19) 1.461(6) yes
N(3) C(20) 1.279(6) yes
N(4) C(29) 1.471(6) yes
N(4) C(30) 1.294(7) yes
N(5) C(37) 1.478(6) yes
N(5) C(38) 1.285(8) yes
N(6) C(45) 1.470(6) yes
N(6) C(46) 1.282(9) yes
C(1) C(2) 1.529(7) yes
C(1) H(1) 0.95 no
C(1) H(2) 0.950 no
C(1) H(3) 0.950 no
C(2) C(3) 1.54(1) yes
C(2) C(11) 1.569(7) yes
C(2) C(19) 1.541(8) yes
C(3) H(4) 0.950 no
C(3) H(5) 0.950 no
C(4) C(5) 1.458(8) yes
C(4) H(6) 0.950 no
C(5) C(6) 1.417(9) yes
C(5) C(10) 1.41(1) yes
C(6) C(7) 1.417(8) yes
C(7) C(8) 1.37(1) yes
C(7) H(10) 0.95 no
C(8) C(9) 1.36(1) yes
C(8) H(9) 0.950 no
C(9) C(10) 1.378(9) yes
C(9) H(8) 0.95 no
C(10) H(7) 0.950 no
C(11) H(11) 0.950 no
C(11) H(12) 0.950 no
C(12) C(13) 1.463(9) yes
C(12) H(13) 0.950 no
C(13) C(14) 1.408(7) yes
C(13) C(18) 1.42(1) yes
C(14) C(15) 1.387(9) yes
C(15) C(16) 1.40(1) yes
C(15) H(17) 0.950 no
C(16) C(17) 1.391(8) yes
C(16) H(16) 0.95 no
C(17) C(18) 1.35(1) yes
C(17) H(15) 0.95 no
C(18) H(14) 0.950 no
C(19) H(18) 0.950 no
C(19) H(19) 0.950 no
C(20) C(21) 1.448(7) yes
C(20) H(20) 0.950 no
C(21) C(22) 1.425(8) yes
C(21) C(26) 1.402(7) yes
C(22) C(23) 1.400(7) yes
C(23) C(24) 1.395(7) yes
C(23) H(24) 0.950 no
C(24) C(25) 1.378(8) yes
C(24) H(23) 0.950 no
C(25) C(26) 1.386(8) yes
C(25) H(22) 0.950 no
C(26) H(21) 0.950 no
C(27) C(28) 1.545(6) yes
C(27) H(25) 0.95 no
C(27) H(26) 0.950 no
C(27) H(27) 0.950 no
C(28) C(29) 1.568(9) yes
C(28) C(37) 1.54(1) yes
C(28) C(45) 1.541(8) yes
C(29) H(28) 0.95 no
C(29) H(29) 0.950 no
C(30) C(31) 1.454(7) yes
C(30) H(30) 0.950 no
C(31) C(32) 1.399(6) yes
C(31) C(36) 1.417(8) yes
C(32) C(33) 1.400(8) yes
C(33) C(34) 1.391(7) yes
C(33) H(34) 0.950 no
C(34) C(35) 1.395(7) yes
C(34) H(33) 0.950 no
C(35) C(36) 1.380(8) yes
C(35) H(32) 0.950 no
C(36) H(31) 0.950 no
C(37) H(35) 0.950 no
C(37) H(36) 0.950 no
C(38) C(39) 1.435(6) yes
C(38) H(37) 0.950 no
C(39) C(40) 1.424(8) yes
C(39) C(44) 1.426(9) yes
C(40) C(41) 1.439(6) yes
C(41) C(42) 1.37(1) yes
C(41) H(41) 0.950 no
C(42) C(43) 1.393(9) yes
C(42) H(40) 0.950 no
C(43) C(44) 1.374(7) yes
C(43) H(39) 0.95 no
C(44) H(38) 0.950 no
C(45) H(42) 0.950 no
C(45) H(43) 0.950 no
C(46) C(47) 1.455(8) yes
C(46) H(44) 0.950 no
C(47) C(48) 1.413(7) yes
C(47) C(52) 1.41(1) yes
C(48) C(49) 1.404(9) yes
C(49) C(50) 1.38(1) yes
C(49) H(48) 0.950 no
C(50) C(51) 1.389(8) yes
C(50) H(47) 0.950 no
C(51) C(52) 1.379(9) yes
C(51) H(46) 0.95 no
C(52) H(45) 0.950 no
