#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:36:40 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229378 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/48/7044816.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_7044816
loop_
_publ_author_name
'Dong, Hui-Ming'
'Zhang, Zhi-Chao'
'Li, Hai-Yan'
'Liu, Zhong-Yi'
'Yang, En-Cui'
'Zhao, Xiao-Jun'
_publ_section_title
;
 High-nuclear heterometallic oxime clusters assembled from triangular
 subunits: solvothermal syntheses, crystal structures and magnetic
 properties.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              169
_journal_page_last               179
_journal_paper_doi               10.1039/c7dt03692b
_journal_volume                  47
_journal_year                    2017
_chemical_formula_sum            'C86 H103 Gd5 N64 Ni10 O43'
_chemical_formula_weight         4094.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-03-10 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.7790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.6001(8)
_cell_length_b                   26.9114(8)
_cell_length_c                   21.9768(7)
_cell_measurement_reflns_used    9313
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.17
_cell_volume                     15454.4(8)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 1.000
_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  0.0305
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44586
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.340
_exptl_absorpt_coefficient_mu    3.388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8044
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_exptl_transmission_factor_max   0.597
_exptl_transmission_factor_min   0.497
_platon_squeeze_details          ' ? '
_refine_diff_density_max         1.688
_refine_diff_density_min         -1.485
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         13633
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.0501P)²+80.6697P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11726
_reflns_number_total             13633
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03692b2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7044813--7044818.cif.
;
_cod_database_code               7044816
_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   0.497
_shelx_estimated_absorpt_t_max   0.597
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.5000 0.30036(2) 0.2500 0.01515(8) Uani 1 2 d S T P . .
Gd2 Gd 0.59287(2) 0.29877(2) 0.39374(2) 0.01711(7) Uani 1 1 d . . . . .
Gd3 Gd 0.46499(2) 0.32817(2) 0.41575(2) 0.01736(7) Uani 1 1 d . . . . .
Ni1 Ni 0.42357(2) 0.42047(2) 0.21329(3) 0.01784(14) Uani 1 1 d . . . . .
Ni2 Ni 0.30847(2) 0.40273(2) 0.09046(3) 0.02251(15) Uani 1 1 d . . . . .
Ni3 Ni 0.36496(2) 0.29979(2) 0.26361(3) 0.02059(14) Uani 1 1 d . . . . .
Ni4 Ni 0.61589(2) 0.34573(2) 0.56083(3) 0.02305(15) Uani 1 1 d . . . . .
Ni5 Ni 0.38324(3) 0.22846(3) 0.45912(3) 0.03083(17) Uani 1 1 d . . . . .
O1 O 0.54521(12) 0.36604(12) 0.31591(14) 0.0191(7) Uani 1 1 d . . . . .
O2 O 0.54399(13) 0.28988(13) 0.47362(14) 0.0224(7) Uani 1 1 d . . . . .
O3 O 0.43875(15) 0.31541(14) 0.50975(16) 0.0327(9) Uani 1 1 d . . . . .
O4 O 0.40061(13) 0.26728(14) 0.39774(15) 0.0277(8) Uani 1 1 d . . . . .
O5 O 0.34292(13) 0.35120(13) 0.13406(15) 0.0246(8) Uani 1 1 d . . . . .
O6 O 0.37499(13) 0.35469(13) 0.01863(15) 0.0244(8) Uani 1 1 d . . . . .
O7 O 0.43366(12) 0.34093(12) 0.30292(14) 0.0180(7) Uani 1 1 d . . . . .
O8 O 0.66530(16) 0.25421(16) 0.4460(2) 0.0434(10) Uani 1 1 d . . . . .
O9 O 0.59791(17) 0.20933(15) 0.4141(2) 0.0473(11) Uani 1 1 d . . . . .
O10' O 0.5000 0.1714(11) 0.2500 0.0381(18) Uani 0.184(10) 2 d S T P A 1
O10 O 0.5000 0.2111(2) 0.2500 0.0381(18) Uani 0.816(10) 2 d S T P A 2
O11 O 0.50648(12) 0.27638(12) 0.35550(14) 0.0191(7) Uani 1 1 d . . . . .
H11A H 0.4928 0.2485 0.3439 0.029 Uiso 1 1 d R U . . .
O12 O 0.41190(12) 0.27107(12) 0.20915(14) 0.0212(7) Uani 1 1 d . . . . .
H12A H 0.4220 0.2420 0.2204 0.032 Uiso 1 1 d R U . . .
N1 N 0.51062(15) 0.40031(15) 0.48419(18) 0.0211(9) Uani 1 1 d . . . . .
N2 N 0.55814(16) 0.48184(17) 0.5500(2) 0.0280(10) Uani 1 1 d . . . . .
N3 N 0.56874(15) 0.45007(15) 0.36055(18) 0.0211(9) Uani 1 1 d . . . . .
H3A H 0.5779 0.4808 0.3709 0.025 Uiso 1 1 calc R U . . .
N4 N 0.53383(14) 0.37452(14) 0.37656(17) 0.0172(8) Uani 1 1 d . . . . .
N5 N 0.60637(17) 0.32528(16) 0.63995(19) 0.0259(10) Uani 1 1 d . . . . .
N6 N 0.58587(19) 0.28347(19) 0.74787(19) 0.0346(11) Uani 1 1 d . . . . .
N7 N 0.52538(18) 0.22795(17) 0.5627(2) 0.0324(11) Uani 1 1 d . . . . .
H7A H 0.5131 0.2196 0.5241 0.039 Uiso 1 1 calc R U . . .
H7B H 0.5190 0.2092 0.5932 0.039 Uiso 1 1 calc R U . . .
N8 N 0.56511(16) 0.29913(15) 0.53372(18) 0.0231(9) Uani 1 1 d . . . . .
N9 N 0.37182(18) 0.19021(18) 0.5276(2) 0.0315(11) Uani 1 1 d . . . . .
N10 N 0.3664(2) 0.14348(19) 0.6395(2) 0.0429(13) Uani 1 1 d . . . . .
N11 N 0.4380(2) 0.2875(2) 0.6265(2) 0.0407(13) Uani 1 1 d . . . . .
H11C H 0.4534 0.3156 0.6205 0.049 Uiso 1 1 calc R U . . .
H11B H 0.4368 0.2776 0.6643 0.049 Uiso 1 1 calc R U . . .
N12 N 0.41622(16) 0.27200(16) 0.51951(19) 0.0266(10) Uani 1 1 d . . . . .
N13 N 0.31212(17) 0.24145(18) 0.2362(2) 0.0300(10) Uani 1 1 d . . . . .
N14 N 0.2515(2) 0.1569(2) 0.2109(3) 0.0564(16) Uani 1 1 d . . . . .
N15 N 0.34484(19) 0.19281(19) 0.3930(2) 0.0376(12) Uani 1 1 d . . . . .
H15 H 0.3285 0.1648 0.3964 0.045 Uiso 1 1 calc R U . . .
N16 N 0.37595(17) 0.25428(17) 0.33848(18) 0.0274(10) Uani 1 1 d . . . . .
N17 N 0.31441(16) 0.34435(18) 0.3054(2) 0.0282(10) Uani 1 1 d . . . . .
N18 N 0.2493(2) 0.4121(2) 0.3477(2) 0.0497(15) Uani 1 1 d . . . . .
N19 N 0.28024(16) 0.41238(16) 0.1602(2) 0.0265(10) Uani 1 1 d . . . . .
H19 H 0.2569 0.4349 0.1638 0.032 Uiso 1 1 calc R U . . .
N20 N 0.33375(15) 0.34754(16) 0.19459(18) 0.0224(9) Uani 1 1 d . . . . .
N21 N 0.27103(18) 0.44966(16) 0.0360(2) 0.0313(10) Uani 1 1 d . . . . .
N22 N 0.2137(2) 0.5056(2) -0.0587(3) 0.0586(17) Uani 1 1 d . . . . .
N23 N 0.33417(16) 0.39414(16) -0.0813(2) 0.0259(10) Uani 1 1 d . . . . .
H23A H 0.3224 0.4052 -0.1190 0.031 Uiso 1 1 calc R U . . .
N24 N 0.33839(15) 0.39021(15) 0.02245(19) 0.0219(9) Uani 1 1 d . . . . .
N25 N 0.38764(15) 0.47072(15) 0.24674(19) 0.0212(9) Uani 1 1 d . . . . .
N26 N 0.32913(17) 0.53316(18) 0.3070(2) 0.0325(11) Uani 1 1 d . . . . .
N27 N 0.41342(15) 0.40107(17) 0.39082(19) 0.0255(10) Uani 1 1 d . . . . .
H27 H 0.3987 0.4162 0.4184 0.031 Uiso 1 1 calc R U . . .
N28 N 0.42107(15) 0.39064(15) 0.28836(18) 0.0199(9) Uani 1 1 d . . . . .
C1 C 0.50529(19) 0.4096(2) 0.5432(2) 0.0246(11) Uani 1 1 d . . . . .
H1 H 0.4850 0.3881 0.5629 0.030 Uiso 1 1 calc R U . . .
C2 C 0.52915(19) 0.4501(2) 0.5752(2) 0.0259(11) Uani 1 1 d . . . . .
H2 H 0.5248 0.4555 0.6166 0.031 Uiso 1 1 calc R U . . .
C3 C 0.56366(18) 0.47209(19) 0.4921(2) 0.0228(11) Uani 1 1 d . . . . .
H3 H 0.5843 0.4936 0.4728 0.027 Uiso 1 1 calc R U . . .
C4 C 0.54041(17) 0.43165(18) 0.4590(2) 0.0193(10) Uani 1 1 d . . . . .
C5 C 0.54802(17) 0.41991(17) 0.3956(2) 0.0173(10) Uani 1 1 d . . . . .
C6 C 0.6273(2) 0.3435(2) 0.6949(2) 0.0307(12) Uani 1 1 d . . . . .
H6 H 0.6495 0.3714 0.6975 0.037 Uiso 1 1 calc R U . . .
C7 C 0.6168(2) 0.3219(2) 0.7487(2) 0.0335(13) Uani 1 1 d . . . . .
H7 H 0.6326 0.3354 0.7876 0.040 Uiso 1 1 calc R U . . .
C8 C 0.5655(2) 0.2649(2) 0.6930(2) 0.0308(12) Uani 1 1 d . . . . .
H8 H 0.5435 0.2369 0.6910 0.037 Uiso 1 1 calc R U . . .
C9 C 0.5753(2) 0.28530(19) 0.6381(2) 0.0246(11) Uani 1 1 d . . . . .
C10 C 0.55329(19) 0.26862(19) 0.5750(2) 0.0237(11) Uani 1 1 d . . . . .
C11 C 0.3494(2) 0.1465(2) 0.5287(3) 0.0346(13) Uani 1 1 d . . . . .
H11 H 0.3352 0.1305 0.4908 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3463(2) 0.1239(2) 0.5844(3) 0.0383(14) Uani 1 1 d . . . . .
H12 H 0.3290 0.0929 0.5835 0.046 Uiso 1 1 calc R U . . .
C13 C 0.3891(2) 0.1882(2) 0.6376(3) 0.0391(14) Uani 1 1 d . . . . .
H13 H 0.4037 0.2040 0.6754 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3919(2) 0.2118(2) 0.5828(2) 0.0268(12) Uani 1 1 d . . . . .
C15 C 0.4160(2) 0.2596(2) 0.5771(2) 0.0285(12) Uani 1 1 d . . . . .
C16 C 0.2818(2) 0.2350(2) 0.1812(2) 0.0331(13) Uani 1 1 d . . . . .
H16 H 0.2802 0.2596 0.1498 0.040 Uiso 1 1 calc R U . . .
C17 C 0.2521(3) 0.1917(3) 0.1700(3) 0.0469(17) Uani 1 1 d . . . . .
H17 H 0.2313 0.1875 0.1302 0.056 Uiso 1 1 calc R U . . .
C18 C 0.2823(3) 0.1639(3) 0.2668(3) 0.0494(17) Uani 1 1 d . . . . .
H18 H 0.2832 0.1392 0.2978 0.059 Uiso 1 1 calc R U . . .
C19 C 0.3128(2) 0.2059(2) 0.2802(3) 0.0325(13) Uani 1 1 d . . . . .
C20 C 0.3462(2) 0.2168(2) 0.3397(2) 0.0298(12) Uani 1 1 d . . . . .
C21 C 0.3065(2) 0.3436(2) 0.3635(2) 0.0345(14) Uani 1 1 d . . . . .
H21 H 0.3234 0.3193 0.3914 0.041 Uiso 1 1 calc R U . . .
C22 C 0.2747(2) 0.3770(3) 0.3839(3) 0.0464(17) Uani 1 1 d . . . . .
H22 H 0.2705 0.3751 0.4258 0.056 Uiso 1 1 calc R U . . .
C23 C 0.2575(2) 0.4130(2) 0.2891(3) 0.0370(14) Uani 1 1 d . . . . .
H23 H 0.2407 0.4375 0.2614 0.044 Uiso 1 1 calc R U . . .
C24 C 0.28947(19) 0.3794(2) 0.2680(2) 0.0267(12) Uani 1 1 d . . . . .
C25 C 0.30024(18) 0.38039(19) 0.2044(2) 0.0233(11) Uani 1 1 d . . . . .
C26 C 0.2353(3) 0.4812(2) 0.0468(3) 0.0469(16) Uani 1 1 d . . . . .
H26 H 0.2295 0.4853 0.0878 0.056 Uiso 1 1 calc R U . . .
C27 C 0.2064(3) 0.5081(3) -0.0011(3) 0.061(2) Uani 1 1 d . . . . .
H27A H 0.1802 0.5293 0.0080 0.073 Uiso 1 1 calc R U . . .
C28 C 0.2508(2) 0.4748(2) -0.0695(3) 0.0406(15) Uani 1 1 d . . . . .
H28 H 0.2576 0.4724 -0.1103 0.049 Uiso 1 1 calc R U . . .
C29 C 0.2793(2) 0.44655(19) -0.0233(3) 0.0286(12) Uani 1 1 d . . . . .
C30 C 0.31893(19) 0.40950(19) -0.0304(2) 0.0228(11) Uani 1 1 d . . . . .
C31 C 0.36089(19) 0.50831(19) 0.2168(2) 0.0262(11) Uani 1 1 d . . . . .
H31 H 0.3620 0.5142 0.1745 0.031 Uiso 1 1 calc R U . . .
C32 C 0.3318(2) 0.5385(2) 0.2471(3) 0.0328(13) Uani 1 1 d . . . . .
H32 H 0.3126 0.5644 0.2243 0.039 Uiso 1 1 calc R U . . .
C33 C 0.35631(19) 0.49599(19) 0.3360(2) 0.0254(11) Uani 1 1 d . . . . .
H33 H 0.3560 0.4910 0.3787 0.030 Uiso 1 1 calc R U . . .
C34 C 0.38523(18) 0.46400(19) 0.3067(2) 0.0214(10) Uani 1 1 d . . . . .
C35 C 0.40855(17) 0.41710(18) 0.3337(2) 0.0189(10) Uani 1 1 d . . . . .
C36 C 0.6419(2) 0.2151(2) 0.4476(3) 0.0331(13) Uani 1 1 d . . . . .
C37 C 0.6660(3) 0.1754(3) 0.4897(4) 0.0781(18) Uani 1 1 d D U . . .
C38 C 0.6369(5) 0.1666(6) 0.5398(5) 0.081(2) Uani 0.515(8) 1 d D U P B 1
H38A H 0.6331 0.1980 0.5611 0.097 Uiso 0.515(8) 1 calc R U P B 1
H38B H 0.6554 0.1427 0.5694 0.097 Uiso 0.515(8) 1 calc R U P B 1
H38C H 0.6030 0.1533 0.5221 0.097 Uiso 0.515(8) 1 calc R U P B 1
C39 C 0.7215(4) 0.1809(6) 0.5165(6) 0.078(2) Uani 0.515(8) 1 d D U P B 1
H39A H 0.7268 0.2113 0.5414 0.093 Uiso 0.515(8) 1 calc R U P B 1
H39B H 0.7410 0.1828 0.4829 0.093 Uiso 0.515(8) 1 calc R U P B 1
H39C H 0.7330 0.1521 0.5428 0.093 Uiso 0.515(8) 1 calc R U P B 1
C40 C 0.6609(5) 0.1282(5) 0.4494(6) 0.083(2) Uani 0.515(8) 1 d D U P B 1
H40A H 0.6744 0.0997 0.4749 0.100 Uiso 0.515(8) 1 calc R U P B 1
H40B H 0.6802 0.1325 0.4159 0.100 Uiso 0.515(8) 1 calc R U P B 1
H40C H 0.6247 0.1225 0.4316 0.100 Uiso 0.515(8) 1 calc R U P B 1
C38' C 0.6388(5) 0.1301(4) 0.4992(7) 0.081(2) Uani 0.485(8) 1 d D . P B 2
H38D H 0.6608 0.1013 0.4959 0.097 Uiso 0.485(8) 1 calc R U P B 2
H38E H 0.6076 0.1277 0.4677 0.097 Uiso 0.485(8) 1 calc R U P B 2
H38F H 0.6299 0.1306 0.5405 0.097 Uiso 0.485(8) 1 calc R U P B 2
C39' C 0.7194(4) 0.1616(5) 0.4817(8) 0.078(2) Uani 0.485(8) 1 d D . P B 2
H39D H 0.7332 0.1360 0.5120 0.093 Uiso 0.485(8) 1 calc R U P B 2
H39E H 0.7414 0.1910 0.4882 0.093 Uiso 0.485(8) 1 calc R U P B 2
H39F H 0.7183 0.1488 0.4397 0.093 Uiso 0.485(8) 1 calc R U P B 2
C40' C 0.6753(6) 0.2031(5) 0.5530(6) 0.083(2) Uani 0.485(8) 1 d D U P B 2
H40D H 0.6803 0.1788 0.5868 0.100 Uiso 0.485(8) 1 calc R U P B 2
H40E H 0.6456 0.2240 0.5558 0.100 Uiso 0.485(8) 1 calc R U P B 2
H40F H 0.7059 0.2240 0.5564 0.100 Uiso 0.485(8) 1 calc R U P B 2
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O11 Gd1 O11 148.55(16) 2_655 .
O11 Gd1 O10 74.27(8) 2_655 .
O11 Gd1 O10 74.27(8) . .
O11 Gd1 O1 135.10(10) 2_655 .
O11 Gd1 O1 71.47(11) . .
O10 Gd1 O1 136.10(8) . .
O11 Gd1 O1 71.47(11) 2_655 2_655
O11 Gd1 O1 135.10(10) . 2_655
O10 Gd1 O1 136.10(8) . 2_655
O1 Gd1 O1 87.80(15) . 2_655
O11 Gd1 O12 99.09(11) 2_655 2_655
O11 Gd1 O12 70.70(10) . 2_655
O10 Gd1 O12 71.44(8) . 2_655
O1 Gd1 O12 71.88(11) . 2_655
O1 Gd1 O12 140.33(10) 2_655 2_655
O11 Gd1 O12 70.70(10) 2_655 .
O11 Gd1 O12 99.09(11) . .
O10 Gd1 O12 71.44(8) . .
O1 Gd1 O12 140.33(10) . .
O1 Gd1 O12 71.88(11) 2_655 .
O12 Gd1 O12 142.88(16) 2_655 .
O11 Gd1 O7 66.42(10) 2_655 2_655
O11 Gd1 O7 129.31(10) . 2_655
O10 Gd1 O7 115.51(7) . 2_655
O1 Gd1 O7 69.77(10) . 2_655
O1 Gd1 O7 74.05(10) 2_655 2_655
O12 Gd1 O7 67.09(10) 2_655 2_655
O12 Gd1 O7 131.57(10) . 2_655
O11 Gd1 O7 129.31(10) 2_655 .
O11 Gd1 O7 66.42(10) . .
O10 Gd1 O7 115.51(7) . .
O1 Gd1 O7 74.05(10) . .
O1 Gd1 O7 69.76(10) 2_655 .
O12 Gd1 O7 131.57(10) 2_655 .
O12 Gd1 O7 67.09(10) . .
O7 Gd1 O7 128.98(14) 2_655 .
O11 Gd1 Gd2 40.16(8) 2_655 2_655
O11 Gd1 Gd2 139.28(8) . 2_655
O10 Gd1 Gd2 89.325(6) . 2_655
O1 Gd1 Gd2 134.54(8) . 2_655
O1 Gd1 Gd2 46.81(8) 2_655 2_655
O12 Gd1 Gd2 139.11(7) 2_655 2_655
O12 Gd1 Gd2 40.23(7) . 2_655
O7 Gd1 Gd2 91.41(7) 2_655 2_655
O7 Gd1 Gd2 89.17(7) . 2_655
O11 Gd1 Gd3 31.80(8) 2_655 2_655
O11 Gd1 Gd3 162.08(8) . 2_655
O10 Gd1 Gd3 100.794(6) . 2_655
O1 Gd1 Gd3 103.37(7) . 2_655
O1 Gd1 Gd3 59.92(7) 2_655 2_655
O12 Gd1 Gd3 91.38(7) 2_655 2_655
O12 Gd1 Gd3 95.46(7) . 2_655
O7 Gd1 Gd3 36.88(7) 2_655 2_655
O7 Gd1 Gd3 129.68(7) . 2_655
Gd2 Gd1 Gd3 56.312(5) 2_655 2_655
O11 Gd1 H11A 130.0 2_655 .
O11 Gd1 H11A 19.6 . .
O10 Gd1 H11A 56.5 . .
O1 Gd1 H11A 91.1 . .
O1 Gd1 H11A 140.9 2_655 .
O12 Gd1 H11A 74.9 2_655 .
O12 Gd1 H11A 84.8 . .
O7 Gd1 H11A 141.0 2_655 .
O7 Gd1 H11A 72.4 . .
Gd2 Gd1 H11A 124.2 2_655 .
Gd3 Gd1 H11A 156.1 2_655 .
O11 Gd1 H12A 71.5 2_655 .
O11 Gd1 H12A 89.3 . .
O10 Gd1 H12A 52.6 . .
O1 Gd1 H12A 150.2 . .
O1 Gd1 H12A 90.4 2_655 .
O12 Gd1 H12A 123.9 2_655 .
O12 Gd1 H12A 19.2 . .
O7 Gd1 H12A 137.8 2_655 .
O7 Gd1 H12A 77.4 . .
Gd2 Gd1 H12A 52.5 2_655 .
Gd3 Gd1 H12A 101.4 2_655 .
H11A Gd1 H12A 72.0 . .
O12 Gd2 O11 72.88(11) 2_655 .
O12 Gd2 O8 101.37(13) 2_655 .
O11 Gd2 O8 133.42(13) . .
O12 Gd2 O5 81.61(11) 2_655 2_655
O11 Gd2 O5 138.88(11) . 2_655
O8 Gd2 O5 82.38(14) . 2_655
O12 Gd2 O2 137.24(11) 2_655 .
O11 Gd2 O2 67.03(11) . .
O8 Gd2 O2 95.63(14) . .
O5 Gd2 O2 139.86(11) 2_655 .
O12 Gd2 O9 81.69(14) 2_655 .
O11 Gd2 O9 80.27(13) . .
O8 Gd2 O9 53.37(15) . .
O5 Gd2 O9 127.74(13) 2_655 .
O2 Gd2 O9 77.63(14) . .
O12 Gd2 O6 152.70(11) 2_655 2_655
O11 Gd2 O6 127.06(11) . 2_655
O8 Gd2 O6 78.42(14) . 2_655
O5 Gd2 O6 71.25(11) 2_655 2_655
O2 Gd2 O6 69.12(11) . 2_655
O9 Gd2 O6 117.28(14) . 2_655
O12 Gd2 N4 100.87(11) 2_655 .
O11 Gd2 N4 67.84(12) . .
O8 Gd2 N4 153.37(14) . .
O5 Gd2 N4 86.56(12) 2_655 .
O2 Gd2 N4 77.54(12) . .
O9 Gd2 N4 145.28(14) . .
O6 Gd2 N4 75.09(12) 2_655 .
O12 Gd2 O1 70.34(10) 2_655 .
O11 Gd2 O1 68.25(10) . .
O8 Gd2 O1 154.88(13) . .
O5 Gd2 O1 73.07(11) 2_655 .
O2 Gd2 O1 106.46(10) . .
O9 Gd2 O1 142.58(13) . .
O6 Gd2 O1 98.13(11) 2_655 .
N4 Gd2 O1 32.06(10) . .
O3 Gd3 O11 131.84(13) . .
O3 Gd3 O4 73.53(12) . .
O11 Gd3 O4 83.98(12) . .
O3 Gd3 N27 94.01(14) . .
O11 Gd3 N27 132.00(12) . .
O4 Gd3 N27 99.46(14) . .
O3 Gd3 O2 81.30(13) . .
O11 Gd3 O2 66.18(11) . .
O4 Gd3 O2 108.60(12) . .
N27 Gd3 O2 148.72(13) . .
O3 Gd3 O7 143.65(12) . .
O11 Gd3 O7 67.86(10) . .
O4 Gd3 O7 80.24(11) . .
N27 Gd3 O7 65.71(12) . .
O2 Gd3 O7 131.70(10) . .
O3 Gd3 N4 137.80(12) . .
O11 Gd3 N4 69.40(12) . .
O4 Gd3 N4 148.02(12) . .
N27 Gd3 N4 86.42(13) . .
O2 Gd3 N4 77.16(12) . .
O7 Gd3 N4 73.61(11) . .
O3 Gd3 N1 77.45(12) . .
O11 Gd3 N1 123.49(12) . .
O4 Gd3 N1 149.43(12) . .
N27 Gd3 N1 73.01(13) . .
O2 Gd3 N1 75.79(12) . .
O7 Gd3 N1 120.29(11) . .
N4 Gd3 N1 62.34(12) . .
N28 Ni1 N3 175.80(18) . 2_655
N28 Ni1 O1 93.39(15) . 2_655
N3 Ni1 O1 84.65(15) 2_655 2_655
N28 Ni1 N25 81.82(17) . .
N3 Ni1 N25 100.39(18) 2_655 .
O1 Ni1 N25 173.82(16) 2_655 .
O5 Ni2 N19 85.03(17) . .
O5 Ni2 N24 92.06(16) . .
N19 Ni2 N24 177.08(19) . .
O5 Ni2 N21 171.94(18) . .
N19 Ni2 N21 100.62(19) . .
N24 Ni2 N21 82.25(18) . .
N16 Ni3 O12 103.67(16) . .
N16 Ni3 N20 163.65(17) . .
O12 Ni3 N20 90.62(15) . .
N16 Ni3 N13 76.71(18) . .
O12 Ni3 N13 89.94(15) . .
N20 Ni3 N13 95.70(18) . .
N16 Ni3 N17 89.84(18) . .
O12 Ni3 N17 166.24(16) . .
N20 Ni3 N17 76.39(17) . .
N13 Ni3 N17 95.78(17) . .
N16 Ni3 O7 90.13(15) . .
O12 Ni3 O7 82.21(12) . .
N20 Ni3 O7 99.77(15) . .
N13 Ni3 O7 162.70(16) . .
N17 Ni3 O7 95.36(14) . .
O6 Ni4 N23 85.54(17) 2_655 2_655
O6 Ni4 N8 90.06(16) 2_655 .
N23 Ni4 N8 175.34(18) 2_655 .
O6 Ni4 N5 170.62(18) 2_655 .
N23 Ni4 N5 101.22(19) 2_655 .
N8 Ni4 N5 83.33(18) . .
O4 Ni5 N12 90.91(17) . .
O4 Ni5 N15 84.11(18) . .
N12 Ni5 N15 171.6(2) . .
O4 Ni5 N9 174.12(18) . .
N12 Ni5 N9 84.25(19) . .
N15 Ni5 N9 101.1(2) . .
N4 O1 Ni1 112.4(2) . 2_655
N4 O1 Gd1 119.8(2) . .
Ni1 O1 Gd1 124.47(14) 2_655 .
N4 O1 Gd2 70.6(2) . .
Ni1 O1 Gd2 124.90(15) 2_655 .
Gd1 O1 Gd2 90.66(11) . .
N8 O2 Gd2 120.9(3) . .
N8 O2 Gd3 125.6(3) . .
Gd2 O2 Gd3 96.19(11) . .
N12 O3 Gd3 119.0(3) . .
N16 O4 Ni5 114.0(3) . .
N16 O4 Gd3 122.4(3) . .
Ni5 O4 Gd3 123.35(17) . .
N20 O5 Ni2 113.0(3) . .
N20 O5 Gd2 117.6(3) . 2_655
Ni2 O5 Gd2 128.85(16) . 2_655
N24 O6 Ni4 111.9(3) . 2_655
N24 O6 Gd2 121.4(3) . 2_655
Ni4 O6 Gd2 125.31(17) 2_655 2_655
N28 O7 Ni3 104.4(2) . .
N28 O7 Gd3 112.4(2) . .
Ni3 O7 Gd3 115.22(13) . .
N28 O7 Gd1 117.6(2) . .
Ni3 O7 Gd1 101.78(12) . .
Gd3 O7 Gd1 105.41(12) . .
C36 O8 Gd2 94.4(3) . .
C36 O9 Gd2 89.9(3) . .
Gd3 O11 Gd2 100.17(12) . .
Gd3 O11 Gd1 115.73(13) . .
Gd2 O11 Gd1 99.49(11) . .
Gd3 O11 H11A 118.3 . .
Gd2 O11 H11A 131.4 . .
Gd1 O11 H11A 89.9 . .
Ni3 O12 Gd2 120.92(16) . 2_655
Ni3 O12 Gd1 107.98(13) . .
Gd2 O12 Gd1 97.15(11) 2_655 .
Ni3 O12 H12A 111.8 . .
Gd2 O12 H12A 121.9 2_655 .
Gd1 O12 H12A 87.9 . .
C4 N1 C1 117.0(4) . .
C4 N1 Gd3 118.4(3) . .
C1 N1 Gd3 124.6(3) . .
C3 N2 C2 116.4(4) . .
C5 N3 Ni1 112.1(3) . 2_655
C5 N3 H3A 123.9 . .
Ni1 N3 H3A 123.9 2_655 .
C5 N4 O1 110.0(4) . .
C5 N4 Gd3 122.4(3) . .
O1 N4 Gd3 122.3(2) . .
C5 N4 Gd2 123.9(3) . .
O1 N4 Gd2 77.3(2) . .
Gd3 N4 Gd2 91.18(13) . .
C6 N5 C9 118.2(4) . .
C6 N5 Ni4 128.7(4) . .
C9 N5 Ni4 113.0(3) . .
C7 N6 C8 117.2(5) . .
C10 N7 H7A 120.0 . .
C10 N7 H7B 120.0 . .
H7A N7 H7B 120.0 . .
C10 N8 O2 116.8(4) . .
C10 N8 Ni4 117.2(3) . .
O2 N8 Ni4 125.4(3) . .
C11 N9 C14 117.9(5) . .
C11 N9 Ni5 129.6(4) . .
C14 N9 Ni5 112.5(4) . .
C12 N10 C13 115.4(5) . .
C15 N11 H11C 120.0 . .
C15 N11 H11B 120.0 . .
H11C N11 H11B 120.0 . .
C15 N12 O3 117.2(4) . .
C15 N12 Ni5 116.2(4) . .
O3 N12 Ni5 126.6(3) . .
C16 N13 C19 118.7(5) . .
C16 N13 Ni3 127.6(4) . .
C19 N13 Ni3 113.6(4) . .
C17 N14 C18 116.2(5) . .
C20 N15 Ni5 109.3(4) . .
C20 N15 H15 125.4 . .
Ni5 N15 H15 125.4 . .
C20 N16 O4 111.3(4) . .
C20 N16 Ni3 119.7(4) . .
O4 N16 Ni3 125.4(3) . .
C21 N17 C24 116.6(5) . .
C21 N17 Ni3 129.0(4) . .
C24 N17 Ni3 114.3(3) . .
C22 N18 C23 115.5(5) . .
C25 N19 Ni2 110.2(3) . .
C25 N19 H19 124.9 . .
Ni2 N19 H19 124.9 . .
C25 N20 O5 110.8(4) . .
C25 N20 Ni3 120.0(3) . .
O5 N20 Ni3 129.1(3) . .
C26 N21 C29 117.3(5) . .
C26 N21 Ni2 128.5(4) . .
C29 N21 Ni2 113.8(4) . .
C27 N22 C28 116.5(6) . .
C30 N23 Ni4 109.4(3) . 2_655
C30 N23 H23A 125.3 . .
Ni4 N23 H23A 125.3 2_655 .
C30 N24 O6 113.2(4) . .
C30 N24 Ni2 119.6(3) . .
O6 N24 Ni2 126.2(3) . .
C31 N25 C34 117.7(4) . .
C31 N25 Ni1 127.9(3) . .
C34 N25 Ni1 114.0(3) . .
C33 N26 C32 115.4(4) . .
C35 N27 Gd3 116.0(3) . .
C35 N27 H27 122.0 . .
Gd3 N27 H27 122.0 . .
C35 N28 O7 115.3(4) . .
C35 N28 Ni1 119.8(3) . .
O7 N28 Ni1 124.9(3) . .
N1 C1 C2 120.7(5) . .
N1 C1 H1 119.6 . .
C2 C1 H1 119.6 . .
N2 C2 C1 122.5(5) . .
N2 C2 H2 118.8 . .
C1 C2 H2 118.8 . .
N2 C3 C4 122.4(5) . .
N2 C3 H3 118.8 . .
C4 C3 H3 118.8 . .
N1 C4 C3 121.1(4) . .
N1 C4 C5 116.6(4) . .
C3 C4 C5 122.3(4) . .
N3 C5 N4 120.9(4) . .
N3 C5 C4 124.7(4) . .
N4 C5 C4 114.4(4) . .
N5 C6 C7 120.2(5) . .
N5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
N6 C7 C6 122.5(5) . .
N6 C7 H7 118.7 . .
C6 C7 H7 118.7 . .
N6 C8 C9 121.9(5) . .
N6 C8 H8 119.0 . .
C9 C8 H8 119.0 . .
N5 C9 C8 119.9(5) . .
N5 C9 C10 113.9(4) . .
C8 C9 C10 126.2(5) . .
N8 C10 N7 125.4(5) . .
N8 C10 C9 111.0(4) . .
N7 C10 C9 123.6(5) . .
N9 C11 C12 120.6(5) . .
N9 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
N10 C12 C11 123.2(5) . .
N10 C12 H12 118.4 . .
C11 C12 H12 118.4 . .
N10 C13 C14 122.4(6) . .
N10 C13 H13 118.8 . .
C14 C13 H13 118.8 . .
N9 C14 C13 120.5(5) . .
N9 C14 C15 114.0(4) . .
C13 C14 C15 125.5(5) . .
N12 C15 N11 123.4(5) . .
N12 C15 C14 113.0(4) . .
N11 C15 C14 123.5(5) . .
N13 C16 C17 119.4(6) . .
N13 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
N14 C17 C16 123.9(6) . .
N14 C17 H17 118.1 . .
C16 C17 H17 118.1 . .
N14 C18 C19 122.4(6) . .
N14 C18 H18 118.8 . .
C19 C18 H18 118.8 . .
N13 C19 C18 119.5(5) . .
N13 C19 C20 114.9(5) . .
C18 C19 C20 125.6(5) . .
N16 C20 N15 120.8(5) . .
N16 C20 C19 114.2(5) . .
N15 C20 C19 124.9(5) . .
N17 C21 C22 121.5(6) . .
N17 C21 H21 119.2 . .
C22 C21 H21 119.2 . .
N18 C22 C21 123.1(5) . .
N18 C22 H22 118.5 . .
C21 C22 H22 118.5 . .
N18 C23 C24 121.9(6) . .
N18 C23 H23 119.1 . .
C24 C23 H23 119.1 . .
N17 C24 C23 121.4(5) . .
N17 C24 C25 115.5(4) . .
C23 C24 C25 123.0(5) . .
N20 C25 N19 120.8(5) . .
N20 C25 C24 113.8(5) . .
N19 C25 C24 125.4(5) . .
N21 C26 C27 120.8(6) . .
N21 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
N22 C27 C26 122.8(6) . .
N22 C27 H27A 118.6 . .
C26 C27 H27A 118.6 . .
N22 C28 C29 122.1(6) . .
N22 C28 H28 119.0 . .
C29 C28 H28 119.0 . .
N21 C29 C28 120.4(5) . .
N21 C29 C30 112.8(5) . .
C28 C29 C30 126.7(5) . .
N24 C30 N23 120.0(5) . .
N24 C30 C29 110.4(4) . .
N23 C30 C29 129.5(5) . .
N25 C31 C32 120.3(5) . .
N25 C31 H31 119.8 . .
C32 C31 H31 119.8 . .
N26 C32 C31 123.3(5) . .
N26 C32 H32 118.3 . .
C31 C32 H32 118.3 . .
N26 C33 C34 122.9(5) . .
N26 C33 H33 118.5 . .
C34 C33 H33 118.5 . .
N25 C34 C33 120.2(5) . .
N25 C34 C35 114.5(4) . .
C33 C34 C35 124.7(4) . .
N27 C35 N28 123.6(4) . .
N27 C35 C34 128.6(4) . .
N28 C35 C34 107.7(4) . .
O8 C36 O9 120.3(5) . .
O8 C36 C37 118.3(6) . .
O9 C36 C37 121.3(6) . .
C38' C37 C36 121.8(9) . .
C38 C37 C36 110.8(8) . .
C38 C37 C39 109.8(6) . .
C36 C37 C39 117.2(8) . .
C38' C37 C39' 108.3(7) . .
C36 C37 C39' 114.3(8) . .
C38 C37 C40 107.1(6) . .
C36 C37 C40 104.7(8) . .
C39 C37 C40 106.5(6) . .
C38' C37 C40' 105.9(6) . .
C36 C37 C40' 101.0(8) . .
C39' C37 C40' 103.1(6) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C37 C38' H38D 109.5 . .
C37 C38' H38E 109.5 . .
H38D C38' H38E 109.5 . .
C37 C38' H38F 109.5 . .
H38D C38' H38F 109.5 . .
H38E C38' H38F 109.5 . .
C37 C39' H39D 109.5 . .
C37 C39' H39E 109.5 . .
H39D C39' H39E 109.5 . .
C37 C39' H39F 109.5 . .
H39D C39' H39F 109.5 . .
H39E C39' H39F 109.5 . .
C37 C40' H40D 109.5 . .
C37 C40' H40E 109.5 . .
H40D C40' H40E 109.5 . .
C37 C40' H40F 109.5 . .
H40D C40' H40F 109.5 . .
H40E C40' H40F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O11 2.382(3) 2_655
Gd1 O11 2.382(3) .
Gd1 O10 2.402(6) .
Gd1 O1 2.453(3) .
Gd1 O1 2.453(3) 2_655
Gd1 O12 2.476(3) 2_655
Gd1 O12 2.476(3) .
Gd1 O7 2.535(3) 2_655
Gd1 O7 2.535(3) .
Gd1 Gd2 3.6283(2) 2_655
Gd1 Gd3 3.9956(2) 2_655
Gd1 H11A 2.5280 .
Gd1 H12A 2.5881 .
Gd2 O12 2.362(3) 2_655
Gd2 O11 2.372(3) .
Gd2 O8 2.375(4) .
Gd2 O5 2.381(3) 2_655
Gd2 O2 2.384(3) .
Gd2 O9 2.447(4) .
Gd2 O6 2.468(3) 2_655
Gd2 N4 2.558(4) .
Gd2 O1 2.646(3) .
Gd3 O3 2.326(3) .
Gd3 O11 2.337(3) .
Gd3 O4 2.349(3) .
Gd3 N27 2.398(4) .
Gd3 O2 2.469(3) .
Gd3 O7 2.488(3) .
Gd3 N4 2.498(4) .
Gd3 N1 2.612(4) .
Ni1 N28 1.847(4) .
Ni1 N3 1.853(4) 2_655
Ni1 O1 1.856(3) 2_655
Ni1 N25 1.883(4) .
Ni2 O5 1.831(4) .
Ni2 N19 1.848(4) .
Ni2 N24 1.851(4) .
Ni2 N21 1.891(5) .
Ni3 N16 2.028(4) .
Ni3 O12 2.037(3) .
Ni3 N20 2.042(4) .
Ni3 N13 2.118(4) .
Ni3 N17 2.133(4) .
Ni3 O7 2.173(3) .
Ni4 O6 1.823(3) 2_655
Ni4 N23 1.855(4) 2_655
Ni4 N8 1.858(4) .
Ni4 N5 1.885(4) .
Ni5 O4 1.833(3) .
Ni5 N12 1.862(4) .
Ni5 N15 1.876(5) .
Ni5 N9 1.894(5) .
O1 N4 1.439(5) .
O1 Ni1 1.856(3) 2_655
O2 N8 1.358(5) .
O3 N12 1.348(6) .
O4 N16 1.389(5) .
O5 N20 1.400(5) .
O5 Gd2 2.381(3) 2_655
O6 N24 1.378(5) .
O6 Ni4 1.824(3) 2_655
O6 Gd2 2.468(3) 2_655
O7 N28 1.402(5) .
O8 C36 1.227(7) .
O9 C36 1.270(7) .
O11 H11A 0.8501 .
O12 Gd2 2.362(3) 2_655
O12 H12A 0.8500 .
N1 C4 1.345(6) .
N1 C1 1.355(6) .
N2 C3 1.334(6) .
N2 C2 1.339(7) .
N3 C5 1.309(6) .
N3 Ni1 1.853(4) 2_655
N3 H3A 0.8800 .
N4 C5 1.323(6) .
N5 C6 1.325(7) .
N5 C9 1.353(7) .
N6 C7 1.320(8) .
N6 C8 1.324(7) .
N7 C10 1.322(7) .
N7 H7A 0.8800 .
N7 H7B 0.8800 .
N8 C10 1.304(6) .
N9 C11 1.321(7) .
N9 C14 1.362(7) .
N10 C12 1.336(8) .
N10 C13 1.352(8) .
N11 C15 1.358(7) .
N11 H11C 0.8800 .
N11 H11B 0.8800 .
N12 C15 1.311(6) .
N13 C16 1.334(7) .
N13 C19 1.356(7) .
N14 C17 1.301(9) .
N14 C18 1.355(8) .
N15 C20 1.345(7) .
N15 H15 0.8800 .
N16 C20 1.286(7) .
N17 C21 1.333(7) .
N17 C24 1.341(7) .
N18 C22 1.334(9) .
N18 C23 1.346(7) .
N19 C25 1.331(7) .
N19 H19 0.8800 .
N20 C25 1.302(6) .
N21 C26 1.328(7) .
N21 C29 1.363(7) .
N22 C27 1.318(9) .
N22 C28 1.344(8) .
N23 C30 1.325(6) .
N23 Ni4 1.855(4) 2_655
N23 H23A 0.8800 .
N24 C30 1.290(6) .
N25 C31 1.337(6) .
N25 C34 1.343(6) .
N26 C33 1.326(7) .
N26 C32 1.339(7) .
N27 C35 1.311(6) .
N27 H27 0.8800 .
N28 C35 1.317(6) .
C1 C2 1.385(7) .
C1 H1 0.9500 .
C2 H2 0.9500 .
C3 C4 1.388(7) .
C3 H3 0.9500 .
C4 C5 1.480(6) .
C6 C7 1.393(8) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.395(7) .
C8 H8 0.9500 .
C9 C10 1.471(7) .
C11 C12 1.385(8) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.374(8) .
C13 H13 0.9500 .
C14 C15 1.453(7) .
C16 C17 1.404(8) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.391(8) .
C18 H18 0.9500 .
C19 C20 1.466(8) .
C21 C22 1.365(8) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.381(8) .
C23 H23 0.9500 .
C24 C25 1.480(7) .
C26 C27 1.385(9) .
C26 H26 0.9500 .
C27 H27A 0.9500 .
C28 C29 1.377(8) .
C28 H28 0.9500 .
C29 C30 1.481(7) .
C31 C32 1.377(7) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.390(7) .
C33 H33 0.9500 .
C34 C35 1.481(7) .
C36 C37 1.479(9) .
C37 C38' 1.453(9) .
C37 C38 1.477(9) .
C37 C39 1.490(9) .
C37 C39' 1.512(9) .
C37 C40 1.540(9) .
C37 C40' 1.557(9) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C38' H38D 0.9800 .
C38' H38E 0.9800 .
C38' H38F 0.9800 .
C39' H39D 0.9800 .
C39' H39E 0.9800 .
C39' H39F 0.9800 .
C40' H40D 0.9800 .
C40' H40E 0.9800 .
C40' H40F 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C33 H33 N2 0.95 2.62 3.111(6) 112.6 5_666
C21 H21 N16 0.95 2.64 3.143(8) 113.4 .
C21 H21 O4 0.95 2.47 3.217(7) 135.6 .
C12 H12 N22 0.95 2.62 3.559(8) 168.3 4_545
C6 H6 N26 0.95 2.64 3.518(8) 154.7 5_666
C1 H1 O3 0.95 2.48 3.100(6) 122.7 .
N23 H23A N26 0.88 2.35 3.122(6) 146.0 6_565
N11 H11B N6 0.88 2.13 2.950(6) 154.0 2_656
O12 H12A O10 0.85 2.22 2.849(5) 131.1 .
O11 H11A O10 0.85 2.34 2.888(5) 122.9 .
C33 H33 N2 0.95 2.62 3.111(6) 112.6 5_666
C21 H21 N16 0.95 2.64 3.143(8) 113.4 .
C21 H21 O4 0.95 2.47 3.217(7) 135.6 .
C12 H12 N22 0.95 2.62 3.559(8) 168.3 4_545
C6 H6 N26 0.95 2.64 3.518(8) 154.7 5_666
C1 H1 O3 0.95 2.48 3.100(6) 122.7 .
N23 H23A N26 0.88 2.35 3.122(6) 146.0 6_565
N11 H11B N6 0.88 2.13 2.950(6) 154.0 2_656
O12 H12A O10 0.85 2.22 2.849(5) 131.1 .
O11 H11A O10 0.85 2.34 2.888(5) 122.9 .
O11 H11A O10 0.85 2.34 2.888(5) 122.9 .
O12 H12A O10 0.85 2.22 2.849(5) 131.1 .
N11 H11B N6 0.88 2.13 2.950(6) 154.0 2_656
N23 H23A N26 0.88 2.35 3.122(6) 146.0 6_565
C1 H1 O3 0.95 2.48 3.100(6) 122.7 .
C6 H6 N26 0.95 2.64 3.518(8) 154.7 5_666
C12 H12 N22 0.95 2.62 3.559(8) 168.3 4_545
C21 H21 O4 0.95 2.47 3.217(7) 135.6 .
C21 H21 N16 0.95 2.64 3.143(8) 113.4 .
C33 H33 N2 0.95 2.62 3.111(6) 112.6 5_666
O11 H11A O10 0.85 2.34 2.888(5) 122.9 .
O12 H12A O10 0.85 2.22 2.849(5) 131.1 .
N11 H11B N6 0.88 2.13 2.950(6) 154.0 2_656
N23 H23A N26 0.88 2.35 3.122(6) 146.0 6_565
C1 H1 O3 0.95 2.48 3.100(6) 122.7 .
C6 H6 N26 0.95 2.64 3.518(8) 154.7 5_666
C12 H12 N22 0.95 2.62 3.559(8) 168.3 4_545
C21 H21 O4 0.95 2.47 3.217(7) 135.6 .
C21 H21 N16 0.95 2.64 3.143(8) 113.4 .
C33 H33 N2 0.95 2.62 3.111(6) 112.6 5_666
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
_geom_torsion_site_symmetry_4
N12 Ni5 O4 N16 -169.2(3) . .
N15 Ni5 O4 N16 4.1(3) . .
N12 Ni5 O4 Gd3 17.0(2) . .
N15 Ni5 O4 Gd3 -169.8(3) . .
N19 Ni2 O5 N20 -3.6(3) . .
N24 Ni2 O5 N20 176.6(3) . .
N19 Ni2 O5 Gd2 -174.9(2) . 2_655
N24 Ni2 O5 Gd2 5.4(2) . 2_655
Ni1 O1 N4 C5 1.1(4) 2_655 .
Gd1 O1 N4 C5 -159.0(3) . .
Gd2 O1 N4 C5 121.8(3) . .
Ni1 O1 N4 Gd3 156.00(17) 2_655 .
Gd1 O1 N4 Gd3 -4.0(4) . .
Gd2 O1 N4 Gd3 -83.3(2) . .
Ni1 O1 N4 Gd2 -120.74(18) 2_655 .
Gd1 O1 N4 Gd2 79.2(2) . .
N23 Ni4 N5 C6 4.4(5) 2_655 .
N8 Ni4 N5 C6 -174.6(5) . .
N23 Ni4 N5 C9 -172.8(3) 2_655 .
N8 Ni4 N5 C9 8.2(4) . .
Gd2 O2 N8 C10 -139.1(4) . .
Gd3 O2 N8 C10 95.2(4) . .
Gd2 O2 N8 Ni4 31.9(5) . .
Gd3 O2 N8 Ni4 -93.8(4) . .
O6 Ni4 N8 C10 161.0(4) 2_655 .
N5 Ni4 N8 C10 -12.3(4) . .
O6 Ni4 N8 O2 -9.9(4) 2_655 .
N5 Ni4 N8 O2 176.7(4) . .
N12 Ni5 N9 C11 -177.7(5) . .
N15 Ni5 N9 C11 8.9(6) . .
N12 Ni5 N9 C14 0.0(4) . .
N15 Ni5 N9 C14 -173.5(4) . .
Gd3 O3 N12 C15 159.8(4) . .
Gd3 O3 N12 Ni5 -22.3(5) . .
O4 Ni5 N12 C15 -178.5(4) . .
N9 Ni5 N12 C15 -1.8(4) . .
O4 Ni5 N12 O3 3.7(4) . .
N9 Ni5 N12 O3 -179.7(4) . .
O4 Ni5 N15 C20 -6.4(4) . .
N9 Ni5 N15 C20 176.4(4) . .
Ni5 O4 N16 C20 -0.7(5) . .
Gd3 O4 N16 C20 173.2(4) . .
Ni5 O4 N16 Ni3 157.5(2) . .
Gd3 O4 N16 Ni3 -28.5(5) . .
O5 Ni2 N19 C25 2.9(3) . .
N21 Ni2 N19 C25 177.1(3) . .
Ni2 O5 N20 C25 3.6(5) . .
Gd2 O5 N20 C25 175.9(3) 2_655 .
Ni2 O5 N20 Ni3 -176.4(2) . .
Gd2 O5 N20 Ni3 -4.1(5) 2_655 .
N19 Ni2 N21 C26 1.3(6) . .
N24 Ni2 N21 C26 -179.2(6) . .
N19 Ni2 N21 C29 -172.0(4) . .
N24 Ni2 N21 C29 7.5(4) . .
Ni4 O6 N24 C30 -0.4(5) 2_655 .
Gd2 O6 N24 C30 -167.4(3) 2_655 .
Ni4 O6 N24 Ni2 167.8(2) 2_655 .
Gd2 O6 N24 Ni2 0.8(5) 2_655 .
O5 Ni2 N24 C30 164.1(4) . .
N21 Ni2 N24 C30 -10.1(4) . .
O5 Ni2 N24 O6 -3.4(4) . .
N21 Ni2 N24 O6 -177.7(4) . .
N28 Ni1 N25 C31 -163.9(4) . .
N3 Ni1 N25 C31 19.7(4) 2_655 .
N28 Ni1 N25 C34 9.0(3) . .
N3 Ni1 N25 C34 -167.4(3) 2_655 .
Ni3 O7 N28 C35 100.3(4) . .
Gd3 O7 N28 C35 -25.2(4) . .
Gd1 O7 N28 C35 -147.8(3) . .
Ni3 O7 N28 Ni1 -82.2(3) . .
Gd3 O7 N28 Ni1 152.3(2) . .
Gd1 O7 N28 Ni1 29.6(4) . .
O1 Ni1 N28 C35 169.4(4) 2_655 .
N25 Ni1 N28 C35 -14.5(4) . .
O1 Ni1 N28 O7 -7.9(3) 2_655 .
N25 Ni1 N28 O7 168.2(4) . .
C4 N1 C1 C2 0.9(7) . .
Gd3 N1 C1 C2 -177.0(3) . .
C3 N2 C2 C1 -1.0(7) . .
N1 C1 C2 N2 0.2(8) . .
C2 N2 C3 C4 0.6(7) . .
C1 N1 C4 C3 -1.2(7) . .
Gd3 N1 C4 C3 176.8(3) . .
C1 N1 C4 C5 177.2(4) . .
Gd3 N1 C4 C5 -4.8(5) . .
N2 C3 C4 N1 0.5(7) . .
N2 C3 C4 C5 -177.8(4) . .
Ni1 N3 C5 N4 -1.8(6) 2_655 .
Ni1 N3 C5 C4 175.5(3) 2_655 .
O1 N4 C5 N3 0.5(6) . .
Gd3 N4 C5 N3 -154.4(3) . .
Gd2 N4 C5 N3 88.4(5) . .
O1 N4 C5 C4 -177.0(3) . .
Gd3 N4 C5 C4 28.0(5) . .
Gd2 N4 C5 C4 -89.1(4) . .
N1 C4 C5 N3 168.6(4) . .
C3 C4 C5 N3 -13.0(7) . .
N1 C4 C5 N4 -14.0(6) . .
C3 C4 C5 N4 164.4(4) . .
C9 N5 C6 C7 -0.5(8) . .
Ni4 N5 C6 C7 -177.5(4) . .
C8 N6 C7 C6 1.5(8) . .
N5 C6 C7 N6 -0.8(9) . .
C7 N6 C8 C9 -1.0(8) . .
C6 N5 C9 C8 0.9(7) . .
Ni4 N5 C9 C8 178.4(4) . .
C6 N5 C9 C10 178.8(5) . .
Ni4 N5 C9 C10 -3.6(5) . .
N6 C8 C9 N5 -0.2(8) . .
N6 C8 C9 C10 -177.8(5) . .
O2 N8 C10 N7 4.7(7) . .
Ni4 N8 C10 N7 -167.0(4) . .
O2 N8 C10 C9 -175.3(4) . .
Ni4 N8 C10 C9 12.9(5) . .
N5 C9 C10 N8 -5.7(6) . .
C8 C9 C10 N8 172.1(5) . .
N5 C9 C10 N7 174.2(5) . .
C8 C9 C10 N7 -8.0(8) . .
C14 N9 C11 C12 0.4(8) . .
Ni5 N9 C11 C12 177.9(4) . .
C13 N10 C12 C11 1.8(9) . .
N9 C11 C12 N10 -1.8(10) . .
C12 N10 C13 C14 -0.6(9) . .
C11 N9 C14 C13 0.8(8) . .
Ni5 N9 C14 C13 -177.2(4) . .
C11 N9 C14 C15 179.6(5) . .
Ni5 N9 C14 C15 1.7(6) . .
N10 C13 C14 N9 -0.7(9) . .
N10 C13 C14 C15 -179.4(6) . .
O3 N12 C15 N11 -1.4(8) . .
Ni5 N12 C15 N11 -179.5(4) . .
O3 N12 C15 C14 -178.8(4) . .
Ni5 N12 C15 C14 3.1(6) . .
N9 C14 C15 N12 -3.1(7) . .
C13 C14 C15 N12 175.7(6) . .
N9 C14 C15 N11 179.5(5) . .
C13 C14 C15 N11 -1.7(9) . .
C19 N13 C16 C17 -0.9(8) . .
Ni3 N13 C16 C17 174.8(4) . .
C18 N14 C17 C16 -1.1(11) . .
N13 C16 C17 N14 1.3(10) . .
C17 N14 C18 C19 0.5(11) . .
C16 N13 C19 C18 0.3(8) . .
Ni3 N13 C19 C18 -175.9(5) . .
C16 N13 C19 C20 -178.4(5) . .
Ni3 N13 C19 C20 5.3(6) . .
N14 C18 C19 N13 -0.1(10) . .
N14 C18 C19 C20 178.5(6) . .
O4 N16 C20 N15 -5.2(8) . .
Ni3 N16 C20 N15 -164.9(4) . .
O4 N16 C20 C19 170.7(4) . .
Ni3 N16 C20 C19 11.1(7) . .
Ni5 N15 C20 N16 8.3(7) . .
Ni5 N15 C20 C19 -167.1(5) . .
N13 C19 C20 N16 -10.6(8) . .
C18 C19 C20 N16 170.8(6) . .
N13 C19 C20 N15 165.2(6) . .
C18 C19 C20 N15 -13.5(10) . .
C24 N17 C21 C22 -0.2(8) . .
Ni3 N17 C21 C22 176.0(4) . .
C23 N18 C22 C21 -0.7(10) . .
N17 C21 C22 N18 0.4(10) . .
C22 N18 C23 C24 0.8(9) . .
C21 N17 C24 C23 0.3(7) . .
Ni3 N17 C24 C23 -176.4(4) . .
C21 N17 C24 C25 178.1(5) . .
Ni3 N17 C24 C25 1.4(5) . .
N18 C23 C24 N17 -0.6(9) . .
N18 C23 C24 C25 -178.2(5) . .
O5 N20 C25 N19 -1.3(6) . .
Ni3 N20 C25 N19 178.8(3) . .
O5 N20 C25 C24 -178.8(4) . .
Ni3 N20 C25 C24 1.3(6) . .
Ni2 N19 C25 N20 -1.6(6) . .
Ni2 N19 C25 C24 175.6(4) . .
N17 C24 C25 N20 -1.7(6) . .
C23 C24 C25 N20 176.0(5) . .
N17 C24 C25 N19 -179.1(5) . .
C23 C24 C25 N19 -1.3(8) . .
C29 N21 C26 C27 2.5(9) . .
Ni2 N21 C26 C27 -170.6(5) . .
C28 N22 C27 C26 0.7(12) . .
N21 C26 C27 N22 -2.6(12) . .
C27 N22 C28 C29 1.0(10) . .
C26 N21 C29 C28 -0.9(8) . .
Ni2 N21 C29 C28 173.2(4) . .
C26 N21 C29 C30 -178.6(5) . .
Ni2 N21 C29 C30 -4.4(6) . .
N22 C28 C29 N21 -0.9(9) . .
N22 C28 C29 C30 176.4(6) . .
O6 N24 C30 N23 0.9(6) . .
Ni2 N24 C30 N23 -168.2(4) . .
O6 N24 C30 C29 178.9(4) . .
Ni2 N24 C30 C29 9.8(6) . .
Ni4 N23 C30 N24 -0.9(6) 2_655 .
Ni4 N23 C30 C29 -178.5(4) 2_655 .
N21 C29 C30 N24 -3.1(6) . .
C28 C29 C30 N24 179.4(5) . .
N21 C29 C30 N23 174.7(5) . .
C28 C29 C30 N23 -2.8(9) . .
C34 N25 C31 C32 -0.5(7) . .
Ni1 N25 C31 C32 172.2(4) . .
C33 N26 C32 C31 -0.7(8) . .
N25 C31 C32 N26 1.4(8) . .
C32 N26 C33 C34 -0.8(8) . .
C31 N25 C34 C33 -1.0(7) . .
Ni1 N25 C34 C33 -174.7(4) . .
C31 N25 C34 C35 170.3(4) . .
Ni1 N25 C34 C35 -3.4(5) . .
N26 C33 C34 N25 1.8(8) . .
N26 C33 C34 C35 -168.6(5) . .
Gd3 N27 C35 N28 14.1(6) . .
Gd3 N27 C35 C34 -171.3(4) . .
O7 N28 C35 N27 8.5(7) . .
Ni1 N28 C35 N27 -169.1(4) . .
O7 N28 C35 C34 -167.1(4) . .
Ni1 N28 C35 C34 15.3(5) . .
N25 C34 C35 N27 177.7(5) . .
C33 C34 C35 N27 -11.4(8) . .
N25 C34 C35 N28 -7.0(6) . .
C33 C34 C35 N28 163.8(5) . .
Gd2 O8 C36 O9 14.4(6) . .
Gd2 O8 C36 C37 -165.2(5) . .
Gd2 O9 C36 O8 -13.9(6) . .
Gd2 O9 C36 C37 165.7(5) . .
O8 C36 C37 C38' 173.6(8) . .
O9 C36 C37 C38' -6.0(10) . .
O8 C36 C37 C38 113.6(8) . .
O9 C36 C37 C38 -66.0(9) . .
O8 C36 C37 C39 -13.5(9) . .
O9 C36 C37 C39 166.9(7) . .
O8 C36 C37 C39' -53.1(9) . .
O9 C36 C37 C39' 127.3(8) . .
O8 C36 C37 C40 -131.2(7) . .
O9 C36 C37 C40 49.2(8) . .
O8 C36 C37 C40' 56.9(8) . .
O9 C36 C37 C40' -122.8(7) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.103 0.209 0.203 6344.1 1103.1
