#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:13:21 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179472 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/69/4336900.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_4336900
loop_
_publ_author_name
'Eufemio Moreno Pineda'
'Floriana Tuna'
'Yan-Zhen Zheng'
'Richard E. P. Winpenny'
'Eric J. L. McInnes'
_publ_contact_author_address
;
School of Chemistry and Photon Science Institute, The University of Manchester,
Oxford Road, Manchester M13 9PL, .
UK
;
_publ_contact_author_name        'Richard E. P. Winpenny'
_publ_section_title
;
 Wells-Dawson Cages as Molecular Refrigerants
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13702
_journal_page_last               13707
_journal_paper_doi               10.1021/ic402296t
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C90 H170 Gd6 Ni6 O56 P6, 2(C2 H3 N)'
_chemical_formula_sum            'C94 H176 Gd6 N2 Ni6 O56 P6'
_chemical_formula_weight         3711.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2013-08-30
_audit_creation_method
;
  Olex2 1.2
  (compiled 2013.04.25 svn.r2679, GUI svn.r4466)
;
_audit_update_record
;
2013-08-30 # Formatted by publCIF

;
_cell_angle_alpha                104.512(3)
_cell_angle_beta                 101.152(3)
_cell_angle_gamma                100.934(3)
_cell_formula_units_Z            1
_cell_length_a                   15.4495(5)
_cell_length_b                   16.0319(5)
_cell_length_c                   16.3513(6)
_cell_measurement_reflns_used    9688
_cell_measurement_temperature    104(2)
_cell_measurement_theta_max      26.3470
_cell_measurement_theta_min      3.1210
_cell_volume                     3723.8(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      104(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9981
_diffrn_measurement_details
;
  1 omega -105.00   11.00   1.0000   63.5100
omega____ theta____ kappa____ phi______ frames
    -      -21.0746  -63.0000 -102.0000 116

  2 omega   -7.00   23.00   1.0000   63.5100
omega____ theta____ kappa____ phi______ frames
    -      -21.0746  -99.0000 -180.0000 30

  3 omega   -3.00   61.00   1.0000   63.5100
omega____ theta____ kappa____ phi______ frames
    -       22.4808  -99.0000  150.0000 64

  4 omega  -63.00   -8.00   1.0000   63.5100
omega____ theta____ kappa____ phi______ frames
    -       22.4808  -37.0000  120.0000 55

  5 omega   32.00   57.00   1.0000   63.5100
omega____ theta____ kappa____ phi______ frames
    -       22.4808  -37.0000  120.0000 25

  6 omega  -70.00   48.00   1.0000   63.5100
omega____ theta____ kappa____ phi______ frames
    -       22.4808  -77.0000   30.0000 118
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0070460000
_diffrn_orient_matrix_UB_12      0.0381546000
_diffrn_orient_matrix_UB_13      0.0283067000
_diffrn_orient_matrix_UB_21      -0.0259310000
_diffrn_orient_matrix_UB_22      -0.0276282000
_diffrn_orient_matrix_UB_23      0.0190068000
_diffrn_orient_matrix_UB_31      0.0401812000
_diffrn_orient_matrix_UB_32      0.0031000000
_diffrn_orient_matrix_UB_33      0.0313546000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.1115
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25797
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.938
_diffrn_source                   'Enhance (Mo) x-ray Source'
_exptl_absorpt_coefficient_mu    3.511
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       block
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.056
_refine_diff_density_min         -1.823
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         15168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0423P)²+15.2647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1252
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10992
_reflns_number_total             15168
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic402296t_si_003.cif
_cod_data_source_block           Ni6Gd6P6_methyl
_cod_original_cell_volume        3723.9(2)
_cod_database_code               4336900
loop_
_space_group_symop_operation_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
_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 1.18645(3) 0.20713(3) -0.02428(2) 0.02185(10) Uani 1 1 d . . . . .
Gd2 Gd 0.86839(2) 0.11603(3) 0.14160(2) 0.01933(10) Uani 1 1 d . . . . .
Gd3 Gd 0.84704(2) 0.12915(2) -0.09641(2) 0.01939(10) Uani 1 1 d . . . . .
Ni1 Ni 1.24136(6) 0.23840(6) 0.18572(6) 0.0195(2) Uani 1 1 d . . . . .
Ni2 Ni 1.07827(6) 0.18305(6) 0.29081(6) 0.0195(2) Uani 1 1 d . . . . .
Ni3 Ni 0.78339(6) -0.06354(6) -0.27180(6) 0.0198(2) Uani 1 1 d . . . . .
P1 P 1.02639(13) 0.24686(13) 0.11232(13) 0.0194(4) Uani 1 1 d . . . . .
P2 P 0.99318(13) -0.03326(13) 0.19152(13) 0.0208(4) Uani 1 1 d . . . . .
P3 P 0.73591(13) -0.04290(13) -0.07644(12) 0.0182(4) Uani 1 1 d . . . . .
O1 O 1.1469(3) 0.1143(4) 0.3677(3) 0.0249(12) Uani 1 1 d . . . . .
O1OH O 0.8382(3) -0.1470(3) -0.2178(3) 0.0168(11) Uani 1 1 d . . . . .
O1P O 1.0131(3) 0.2327(3) 0.1982(3) 0.0196(11) Uani 1 1 d . . . . .
O2 O 1.1293(6) 0.1884(6) 0.4987(5) 0.072(2) Uani 1 1 d . . . . .
H2 H 1.0853 0.1958 0.4668 0.108 Uiso 1 1 calc R U . . .
O2P O 0.9478(3) 0.1754(3) 0.0429(3) 0.0224(12) Uani 1 1 d . . . . .
O3 O 0.6368(3) -0.2342(4) -0.2494(3) 0.0260(12) Uani 1 1 d . . . . .
O3P O 1.1177(3) 0.2390(3) 0.0934(3) 0.0211(11) Uani 1 1 d . . . . .
O4 O 0.6668(3) -0.1544(4) -0.3397(3) 0.0262(12) Uani 1 1 d . . . . .
O4P O 0.9832(3) 0.0628(3) 0.2107(3) 0.0191(11) Uani 1 1 d . . . . .
O5 O 1.2391(4) 0.3483(3) 0.2744(4) 0.0281(13) Uani 1 1 d . . . . .
O5P O 0.9076(3) 0.0345(3) -0.1907(3) 0.0191(11) Uani 1 1 d . . . . .
O6 O 1.1664(4) 0.2976(4) 0.3655(3) 0.0288(13) Uani 1 1 d . . . . .
O6P O 1.0717(3) 0.0891(4) -0.1052(3) 0.0257(12) Uani 1 1 d . . . . .
O7 O 0.9978(4) 0.2156(4) 0.3713(3) 0.0284(13) Uani 1 1 d . . . . .
O7P O 0.7388(3) -0.0180(3) -0.1612(3) 0.0189(11) Uani 1 1 d . . . . .
O8 O 0.8601(3) 0.1865(4) 0.2794(3) 0.0280(13) Uani 1 1 d . . . . .
O8P O 1.2351(3) 0.1276(3) 0.0728(3) 0.0238(12) Uani 1 1 d . . . . .
O9 O 0.7624(4) 0.1450(4) -0.2203(3) 0.0299(13) Uani 1 1 d . . . . .
O9P O 0.7997(3) 0.0382(3) -0.0041(3) 0.0243(12) Uani 1 1 d . . . . .
O10 O 0.7382(4) 0.0225(4) -0.3297(3) 0.0277(13) Uani 1 1 d . . . . .
O11 O 1.3009(4) 0.3047(4) 0.1082(3) 0.0279(13) Uani 1 1 d . . . . .
O12 O 1.2938(4) 0.3479(4) -0.0090(4) 0.0444(17) Uani 1 1 d . . . . .
O13 O 1.2709(4) 0.1475(4) -0.1132(4) 0.0327(14) Uani 1 1 d . . . . .
O14 O 1.2333(4) 0.0004(4) -0.1553(3) 0.0296(13) Uani 1 1 d . . . . .
O15 O 0.9542(4) 0.2398(4) -0.1082(4) 0.0337(14) Uani 1 1 d . . . . .
O16 O 1.1023(4) 0.2872(4) -0.0928(4) 0.0335(14) Uani 1 1 d . . . . .
O17 O 0.7786(4) 0.2087(4) 0.1102(4) 0.0372(15) Uani 1 1 d . . . . .
O18 O 0.7604(4) 0.2116(4) -0.0269(4) 0.0322(14) Uani 1 1 d . . . . .
N1 N 1.1982(7) 0.2701(8) -0.3118(6) 0.071(3) Uani 1 1 d . . . . .
C1 C 1.1723(6) 0.1394(6) 0.4505(5) 0.0298(19) Uani 1 1 d . . . . .
C1P C 1.0152(6) 0.3560(5) 0.1138(6) 0.0311(19) Uani 1 1 d . . . . .
H1PA H 0.9564 0.3616 0.1221 0.047 Uiso 1 1 calc R U . . .
H1PB H 1.0211 0.3658 0.0594 0.047 Uiso 1 1 calc R U . . .
H1PC H 1.0619 0.3993 0.1608 0.047 Uiso 1 1 calc R U . . .
C2 C 1.2500(7) 0.1143(7) 0.4967(6) 0.050(3) Uani 1 1 d . . . . .
H2A H 1.2370 0.0507 0.4832 0.075 Uiso 1 1 calc R U . . .
H2B H 1.2604 0.1403 0.5585 0.075 Uiso 1 1 calc R U . . .
H2C H 1.3035 0.1355 0.4787 0.075 Uiso 1 1 calc R U . . .
C2P C 0.9669(6) -0.0757(6) 0.2778(6) 0.032(2) Uani 1 1 d . . . . .
H2PA H 1.0112 -0.0423 0.3316 0.048 Uiso 1 1 calc R U . . .
H2PB H 0.9681 -0.1372 0.2645 0.048 Uiso 1 1 calc R U . . .
H2PC H 0.9073 -0.0702 0.2833 0.048 Uiso 1 1 calc R U . . .
C3 C 0.6145(5) -0.2065(6) -0.3142(5) 0.0263(18) Uani 1 1 d . . . . .
C3P C 0.6221(5) -0.0551(6) -0.0639(5) 0.0287(19) Uani 1 1 d . . . . .
H3PA H 0.6039 -0.0011 -0.0637 0.043 Uiso 1 1 calc R U . . .
H3PB H 0.6198 -0.0674 -0.0097 0.043 Uiso 1 1 calc R U . . .
H3PC H 0.5816 -0.1034 -0.1114 0.043 Uiso 1 1 calc R U . . .
C4 C 0.5130(5) -0.2334(6) -0.3639(6) 0.0300(19) Uani 1 1 d . . . . .
C5 C 0.4753(6) -0.1522(7) -0.3308(7) 0.053(3) Uani 1 1 d . . . . .
H5A H 0.4765 -0.1431 -0.2703 0.080 Uiso 1 1 calc R U . . .
H5B H 0.4137 -0.1629 -0.3641 0.080 Uiso 1 1 calc R U . . .
H5C H 0.5122 -0.1003 -0.3376 0.080 Uiso 1 1 calc R U . . .
C6 C 0.4612(5) -0.3128(6) -0.3423(6) 0.037(2) Uani 1 1 d . . . . .
H6A H 0.4848 -0.3635 -0.3619 0.055 Uiso 1 1 calc R U . . .
H6B H 0.3977 -0.3264 -0.3711 0.055 Uiso 1 1 calc R U . . .
H6C H 0.4686 -0.2985 -0.2803 0.055 Uiso 1 1 calc R U . . .
C7 C 0.5049(6) -0.2532(7) -0.4603(6) 0.049(3) Uani 1 1 d . . . . .
H7A H 0.5361 -0.2015 -0.4721 0.074 Uiso 1 1 calc R U . . .
H7B H 0.4417 -0.2693 -0.4911 0.074 Uiso 1 1 calc R U . . .
H7C H 0.5317 -0.3017 -0.4794 0.074 Uiso 1 1 calc R U . . .
C8 C 1.2172(5) 0.3557(5) 0.3455(6) 0.0284(19) Uani 1 1 d . . . . .
C9 C 1.2565(7) 0.4476(6) 0.4166(6) 0.045(3) Uani 1 1 d . . . . .
C10 C 1.2305(8) 0.4464(7) 0.5010(7) 0.068(4) Uani 1 1 d . . . . .
H10A H 1.1653 0.4319 0.4905 0.103 Uiso 1 1 calc R U . . .
H10B H 1.2559 0.5039 0.5433 0.103 Uiso 1 1 calc R U . . .
H10C H 1.2538 0.4025 0.5228 0.103 Uiso 1 1 calc R U . . .
C11 C 1.2178(14) 0.5140(8) 0.3813(10) 0.133(8) Uani 1 1 d . . . . .
H11A H 1.2373 0.5175 0.3297 0.199 Uiso 1 1 calc R U . . .
H11B H 1.2387 0.5714 0.4245 0.199 Uiso 1 1 calc R U . . .
H11C H 1.1524 0.4959 0.3671 0.199 Uiso 1 1 calc R U . . .
C12 C 1.3600(9) 0.4698(12) 0.4332(11) 0.161(10) Uani 1 1 d . . . . .
H12A H 1.3824 0.4232 0.4503 0.242 Uiso 1 1 calc R U . . .
H12B H 1.3861 0.5250 0.4790 0.242 Uiso 1 1 calc R U . . .
H12C H 1.3767 0.4753 0.3809 0.242 Uiso 1 1 calc R U . . .
C13 C 0.9173(6) 0.2240(5) 0.3522(5) 0.0282(19) Uani 1 1 d . . . . .
C14 C 0.8889(6) 0.2920(7) 0.4193(6) 0.048(3) Uani 1 1 d . . . . .
C15 C 0.9440(8) 0.3120(11) 0.5096(7) 0.097(6) Uani 1 1 d . . . . .
H15A H 0.9333 0.2597 0.5284 0.145 Uiso 1 1 calc R U . . .
H15B H 0.9270 0.3589 0.5475 0.145 Uiso 1 1 calc R U . . .
H15C H 1.0074 0.3304 0.5116 0.145 Uiso 1 1 calc R U . . .
C16 C 0.7885(7) 0.2655(8) 0.4108(7) 0.064(3) Uani 1 1 d . . . . .
H16A H 0.7560 0.2591 0.3523 0.095 Uiso 1 1 calc R U . . .
H16B H 0.7719 0.3105 0.4513 0.095 Uiso 1 1 calc R U . . .
H16C H 0.7733 0.2099 0.4233 0.095 Uiso 1 1 calc R U . . .
C17 C 0.9131(10) 0.3812(8) 0.3945(11) 0.102(5) Uani 1 1 d . . . . .
H17A H 0.9769 0.3966 0.3968 0.154 Uiso 1 1 calc R U . . .
H17B H 0.8990 0.4282 0.4350 0.154 Uiso 1 1 calc R U . . .
H17C H 0.8782 0.3731 0.3364 0.154 Uiso 1 1 calc R U . . .
C18 C 0.7274(5) 0.0974(5) -0.2990(5) 0.0239(17) Uani 1 1 d . . . . .
C19 C 0.6675(6) 0.1363(6) -0.3574(5) 0.031(2) Uani 1 1 d . . . . .
C20A C 0.6547(19) 0.2264(19) -0.3038(18) 0.057(3) Uani 0.395(9) 1 d . . P A 2
H20A H 0.6540 0.2248 -0.2456 0.086 Uiso 0.395(9) 1 calc R U P A 2
H20B H 0.5981 0.2357 -0.3315 0.086 Uiso 0.395(9) 1 calc R U P A 2
H20C H 0.7040 0.2742 -0.3014 0.086 Uiso 0.395(9) 1 calc R U P A 2
C20B C 0.5812(12) 0.1306(14) -0.3297(12) 0.057(3) Uani 0.605(9) 1 d . . P A 1
H20D H 0.5525 0.0695 -0.3381 0.086 Uiso 0.605(9) 1 calc R U P A 1
H20E H 0.5413 0.1553 -0.3640 0.086 Uiso 0.605(9) 1 calc R U P A 1
H20F H 0.5940 0.1635 -0.2691 0.086 Uiso 0.605(9) 1 calc R U P A 1
C21A C 0.5715(18) 0.072(2) -0.3927(19) 0.057(3) Uani 0.395(9) 1 d . . P A 2
H21A H 0.5741 0.0184 -0.4335 0.086 Uiso 0.395(9) 1 calc R U P A 2
H21B H 0.5304 0.0999 -0.4215 0.086 Uiso 0.395(9) 1 calc R U P A 2
H21C H 0.5504 0.0580 -0.3451 0.086 Uiso 0.395(9) 1 calc R U P A 2
C21B C 0.6496(13) 0.0841(13) -0.4538(11) 0.057(3) Uani 0.605(9) 1 d . . P A 1
H21D H 0.7061 0.0891 -0.4705 0.086 Uiso 0.605(9) 1 calc R U P A 1
H21E H 0.6093 0.1078 -0.4889 0.086 Uiso 0.605(9) 1 calc R U P A 1
H21F H 0.6220 0.0226 -0.4624 0.086 Uiso 0.605(9) 1 calc R U P A 1
C22A C 0.7152(19) 0.152(2) -0.4235(18) 0.057(3) Uani 0.395(9) 1 d . . P A 2
H22A H 0.7744 0.1911 -0.3954 0.086 Uiso 0.395(9) 1 calc R U P A 2
H22B H 0.6808 0.1777 -0.4611 0.086 Uiso 0.395(9) 1 calc R U P A 2
H22C H 0.7216 0.0959 -0.4576 0.086 Uiso 0.395(9) 1 calc R U P A 2
C22B C 0.7141(12) 0.2329(12) -0.3477(12) 0.057(3) Uani 0.605(9) 1 d . . P A 1
H22D H 0.7299 0.2674 -0.2874 0.086 Uiso 0.605(9) 1 calc R U P A 1
H22E H 0.6733 0.2573 -0.3814 0.086 Uiso 0.605(9) 1 calc R U P A 1
H22F H 0.7684 0.2345 -0.3684 0.086 Uiso 0.605(9) 1 calc R U P A 1
C23 C 1.3211(5) 0.3650(5) 0.0738(6) 0.0273(18) Uani 1 1 d . . . . .
C24 C 1.3745(6) 0.4584(6) 0.1297(6) 0.035(2) Uani 1 1 d . . . . .
C25 C 1.4401(7) 0.4520(7) 0.2096(6) 0.052(3) Uani 1 1 d . . . . .
H25A H 1.4076 0.4145 0.2369 0.078 Uiso 1 1 calc R U . . .
H25B H 1.4662 0.5104 0.2503 0.078 Uiso 1 1 calc R U . . .
H25C H 1.4878 0.4273 0.1917 0.078 Uiso 1 1 calc R U . . .
C26 C 1.3029(7) 0.5054(7) 0.1563(7) 0.055(3) Uani 1 1 d . . . . .
H26A H 1.2620 0.5076 0.1051 0.082 Uiso 1 1 calc R U . . .
H26B H 1.3323 0.5648 0.1934 0.082 Uiso 1 1 calc R U . . .
H26C H 1.2692 0.4733 0.1873 0.082 Uiso 1 1 calc R U . . .
C27 C 1.4268(7) 0.5051(7) 0.0774(6) 0.052(3) Uani 1 1 d . . . . .
H27A H 1.4697 0.4730 0.0595 0.079 Uiso 1 1 calc R U . . .
H27B H 1.4587 0.5645 0.1129 0.079 Uiso 1 1 calc R U . . .
H27C H 1.3849 0.5074 0.0268 0.079 Uiso 1 1 calc R U . . .
C28 C 1.2784(5) 0.0733(6) -0.1574(5) 0.0271(18) Uani 1 1 d . . . . .
C29 C 1.3457(6) 0.0703(6) -0.2151(6) 0.032(2) Uani 1 1 d . . . . .
C30 C 1.3837(7) 0.1617(7) -0.2214(8) 0.054(3) Uani 1 1 d . . . . .
H30A H 1.3349 0.1839 -0.2468 0.080 Uiso 1 1 calc R U . . .
H30B H 1.4260 0.1583 -0.2573 0.080 Uiso 1 1 calc R U . . .
H30C H 1.4145 0.2012 -0.1640 0.080 Uiso 1 1 calc R U . . .
C31 C 1.2975(7) 0.0059(8) -0.3043(6) 0.057(3) Uani 1 1 d . . . . .
H31A H 1.2737 -0.0516 -0.2985 0.085 Uiso 1 1 calc R U . . .
H31B H 1.3399 0.0013 -0.3401 0.085 Uiso 1 1 calc R U . . .
H31C H 1.2485 0.0269 -0.3309 0.085 Uiso 1 1 calc R U . . .
C32 C 1.4229(6) 0.0355(7) -0.1728(7) 0.048(3) Uani 1 1 d . . . . .
H32A H 1.4507 0.0736 -0.1143 0.072 Uiso 1 1 calc R U . . .
H32B H 1.4678 0.0349 -0.2061 0.072 Uiso 1 1 calc R U . . .
H32C H 1.3989 -0.0238 -0.1715 0.072 Uiso 1 1 calc R U . . .
C33 C 1.0219(5) 0.2930(5) -0.1155(5) 0.0231(17) Uani 1 1 d . . . . .
C34 C 1.0035(6) 0.3649(6) -0.1575(6) 0.032(2) Uani 1 1 d . . . . .
C35 C 1.0875(7) 0.4420(6) -0.1287(8) 0.059(3) Uani 1 1 d . . . . .
H35A H 1.1042 0.4653 -0.0662 0.089 Uiso 1 1 calc R U . . .
H35B H 1.0747 0.4878 -0.1538 0.089 Uiso 1 1 calc R U . . .
H35C H 1.1368 0.4216 -0.1480 0.089 Uiso 1 1 calc R U . . .
C36 C 0.9221(6) 0.3968(6) -0.1342(6) 0.041(2) Uani 1 1 d . . . . .
H36A H 0.8694 0.3474 -0.1538 0.062 Uiso 1 1 calc R U . . .
H36B H 0.9109 0.4411 -0.1620 0.062 Uiso 1 1 calc R U . . .
H36C H 0.9349 0.4219 -0.0720 0.062 Uiso 1 1 calc R U . . .
C37 C 0.9810(8) 0.3220(8) -0.2548(6) 0.063(3) Uani 1 1 d . . . . .
H37A H 1.0324 0.3028 -0.2702 0.094 Uiso 1 1 calc R U . . .
H37B H 0.9668 0.3643 -0.2843 0.094 Uiso 1 1 calc R U . . .
H37C H 0.9295 0.2716 -0.2717 0.094 Uiso 1 1 calc R U . . .
C38 C 0.7396(5) 0.2281(5) 0.0452(6) 0.0291(19) Uani 1 1 d . . . . .
C39 C 0.6628(6) 0.2739(6) 0.0558(6) 0.033(2) Uani 1 1 d . . . . .
C40 C 0.7010(8) 0.3617(7) 0.1236(11) 0.108(6) Uani 1 1 d . . . . .
H40A H 0.7289 0.3532 0.1777 0.162 Uiso 1 1 calc R U . . .
H40B H 0.6529 0.3906 0.1317 0.162 Uiso 1 1 calc R U . . .
H40C H 0.7457 0.3981 0.1054 0.162 Uiso 1 1 calc R U . . .
C41 C 0.5920(7) 0.2160(7) 0.0845(8) 0.057(3) Uani 1 1 d . . . . .
H41A H 0.5730 0.1571 0.0442 0.085 Uiso 1 1 calc R U . . .
H41B H 0.5403 0.2410 0.0856 0.085 Uiso 1 1 calc R U . . .
H41C H 0.6180 0.2134 0.1418 0.085 Uiso 1 1 calc R U . . .
C42 C 0.6170(8) 0.2849(10) -0.0314(8) 0.079(4) Uani 1 1 d . . . . .
H42A H 0.6599 0.3242 -0.0488 0.119 Uiso 1 1 calc R U . . .
H42B H 0.5658 0.3094 -0.0249 0.119 Uiso 1 1 calc R U . . .
H42C H 0.5965 0.2279 -0.0751 0.119 Uiso 1 1 calc R U . . .
C43 C 1.2508(8) 0.3237(8) -0.2552(7) 0.053(3) Uani 1 1 d . . . . .
C44 C 1.3197(8) 0.3906(7) -0.1836(7) 0.064(3) Uani 1 1 d . . . . .
H44A H 1.3196 0.4486 -0.1899 0.096 Uiso 1 1 calc R U . . .
H44B H 1.3785 0.3796 -0.1845 0.096 Uiso 1 1 calc R U . . .
H44C H 1.3065 0.3880 -0.1292 0.096 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
O3P Gd1 Ni1 42.42(11) . .
O3P Gd1 O8P 72.01(17) . .
O3P Gd1 O11 69.98(17) . .
O3P Gd1 O12 105.2(2) . .
O3P Gd1 C23 84.8(2) . .
O6P Gd1 Ni1 117.10(14) . .
O6P Gd1 O3P 93.97(18) . .
O6P Gd1 O8P 91.19(18) . .
O6P Gd1 O11 156.50(18) . .
O6P Gd1 O12 150.7(2) . .
O6P Gd1 O13 85.58(19) . .
O6P Gd1 O16 84.5(2) . .
O6P Gd1 C23 175.1(2) . .
O8P Gd1 Ni1 42.23(12) . .
O8P Gd1 O11 67.94(17) . .
O8P Gd1 O12 115.58(19) . .
O8P Gd1 C23 92.9(2) . .
O11 Gd1 Ni1 39.73(12) . .
O11 Gd1 O12 52.80(18) . .
O11 Gd1 C23 26.3(2) . .
O12 Gd1 Ni1 91.72(14) . .
O12 Gd1 C23 26.9(2) . .
O13 Gd1 Ni1 122.04(14) . .
O13 Gd1 O3P 161.25(18) . .
O13 Gd1 O8P 89.25(19) . .
O13 Gd1 O11 104.07(19) . .
O13 Gd1 O12 83.2(2) . .
O13 Gd1 O16 109.1(2) . .
O13 Gd1 C23 97.1(2) . .
O16 Gd1 Ni1 124.72(14) . .
O16 Gd1 O3P 89.51(18) . .
O16 Gd1 O8P 160.72(19) . .
O16 Gd1 O11 111.52(19) . .
O16 Gd1 O12 73.8(2) . .
O16 Gd1 C23 90.7(2) . .
C23 Gd1 Ni1 64.86(17) . .
Ni2 Gd2 Gd3 120.71(2) . .
P1 Gd2 Gd3 63.43(4) . .
P1 Gd2 Ni2 60.87(4) . .
O1P Gd2 Gd3 92.40(11) . .
O1P Gd2 Ni2 36.18(11) . .
O1P Gd2 P1 29.06(12) . .
O1P Gd2 O2P 58.36(16) . .
O2P Gd2 Gd3 34.81(11) . .
O2P Gd2 Ni2 86.55(11) . .
O2P Gd2 P1 29.39(12) . .
O4P Gd2 Gd3 121.62(12) . .
O4P Gd2 Ni2 37.03(12) . .
O4P Gd2 P1 85.06(12) . .
O4P Gd2 O1P 69.57(16) . .
O4P Gd2 O2P 99.10(16) . .
O8 Gd2 Gd3 145.56(14) . .
O8 Gd2 Ni2 67.94(13) . .
O8 Gd2 P1 103.19(14) . .
O8 Gd2 O1P 77.68(18) . .
O8 Gd2 O2P 129.63(18) . .
O8 Gd2 O4P 86.02(18) . .
O8 Gd2 O9P 151.10(18) . .
O8 Gd2 O17 79.83(19) . .
O9P Gd2 Gd3 36.55(13) . .
O9P Gd2 Ni2 140.80(13) . .
O9P Gd2 P1 97.51(14) . .
O9P Gd2 O1P 126.16(17) . .
O9P Gd2 O2P 68.17(17) . .
O9P Gd2 O4P 115.95(17) . .
O14 Gd2 Gd3 115.17(13) 2_755 .
O14 Gd2 Ni2 115.51(13) 2_755 .
O14 Gd2 P1 169.05(14) 2_755 .
O14 Gd2 O1P 150.84(17) 2_755 .
O14 Gd2 O2P 146.18(18) 2_755 .
O14 Gd2 O4P 87.03(18) 2_755 .
O14 Gd2 O8 83.76(19) 2_755 .
O14 Gd2 O9P 79.20(19) 2_755 .
O14 Gd2 O17 102.9(2) 2_755 .
O17 Gd2 Gd3 68.32(14) . .
O17 Gd2 Ni2 125.23(16) . .
O17 Gd2 P1 86.77(16) . .
O17 Gd2 O1P 95.8(2) . .
O17 Gd2 O2P 81.33(19) . .
O17 Gd2 O4P 161.60(19) . .
O17 Gd2 O9P 81.45(19) . .
Ni3 Gd3 Gd2 120.59(2) . .
P3 Gd3 Gd2 63.56(4) . .
P3 Gd3 Ni3 61.39(4) . .
O2P Gd3 Gd2 36.94(12) . .
O2P Gd3 Ni3 134.50(13) . .
O2P Gd3 P3 95.88(13) . .
O2P Gd3 O7P 124.05(17) . .
O2P Gd3 O9P 67.90(17) . .
O5P Gd3 Gd2 119.13(12) . .
O5P Gd3 Ni3 38.09(11) . .
O5P Gd3 P3 85.58(12) . .
O5P Gd3 O2P 107.59(17) . .
O5P Gd3 O7P 70.06(16) . .
O5P Gd3 O9P 102.34(17) . .
O7P Gd3 Gd2 93.13(11) . .
O7P Gd3 Ni3 36.03(11) . .
O7P Gd3 P3 29.59(11) . .
O7P Gd3 O9P 59.01(16) . .
O9 Gd3 Gd2 149.23(14) . .
O9 Gd3 Ni3 67.06(14) . .
O9 Gd3 P3 104.15(15) . .
O9 Gd3 O2P 156.82(19) . .
O9 Gd3 O5P 85.75(18) . .
O9 Gd3 O7P 77.95(18) . .
O9 Gd3 O9P 128.88(18) . .
O9 Gd3 O18 84.15(19) . .
O9P Gd3 Gd2 34.14(12) . .
O9P Gd3 Ni3 88.68(12) . .
O9P Gd3 P3 29.42(12) . .
O15 Gd3 Gd2 114.06(14) . .
O15 Gd3 Ni3 114.44(14) . .
O15 Gd3 P3 167.11(14) . .
O15 Gd3 O2P 78.62(19) . .
O15 Gd3 O5P 85.02(18) . .
O15 Gd3 O7P 149.97(18) . .
O15 Gd3 O9 83.9(2) . .
O15 Gd3 O9P 146.43(18) . .
O15 Gd3 O18 100.0(2) . .
O18 Gd3 Gd2 68.73(14) . .
O18 Gd3 Ni3 131.00(15) . .
O18 Gd3 P3 90.88(15) . .
O18 Gd3 O2P 84.01(18) . .
O18 Gd3 O5P 168.14(18) . .
O18 Gd3 O7P 101.67(18) . .
O18 Gd3 O9P 79.41(18) . .
O1OH Ni1 Gd1 111.03(14) 2_755 .
O1OH Ni1 O3 100.5(2) 2_755 2_755
O1OH Ni1 O3P 86.13(19) 2_755 .
O1OH Ni1 O5 100.7(2) 2_755 .
O1OH Ni1 O8P 84.2(2) 2_755 .
O1OH Ni1 O11 159.7(2) 2_755 .
O3 Ni1 Gd1 122.44(16) 2_755 .
O3 Ni1 O3P 169.0(2) 2_755 .
O3 Ni1 O5 93.7(2) 2_755 .
O3 Ni1 O8P 93.0(2) 2_755 .
O3 Ni1 O11 90.7(2) 2_755 .
O3P Ni1 Gd1 46.57(13) . .
O5 Ni1 Gd1 124.12(16) . .
O5 Ni1 O3P 93.7(2) . .
O5 Ni1 O8P 170.8(2) . .
O5 Ni1 O11 95.4(2) . .
O8P Ni1 Gd1 46.70(13) . .
O8P Ni1 O3P 78.80(18) . .
O11 Ni1 Gd1 48.94(15) . .
O11 Ni1 O3P 80.5(2) . .
O11 Ni1 O8P 78.3(2) . .
O1 Ni2 Gd2 131.03(15) . .
O1OH Ni2 Gd2 103.13(14) 2_755 .
O1OH Ni2 O1 80.85(19) 2_755 .
O1OH Ni2 O1P 91.33(19) 2_755 .
O1OH Ni2 O4P 85.75(19) 2_755 .
O1OH Ni2 O6 94.7(2) 2_755 .
O1OH Ni2 O7 175.8(2) 2_755 .
O1P Ni2 Gd2 44.95(13) . .
O1P Ni2 O1 170.2(2) . .
O1P Ni2 O4P 81.79(19) . .
O4P Ni2 Gd2 41.40(13) . .
O4P Ni2 O1 91.6(2) . .
O6 Ni2 Gd2 137.59(15) . .
O6 Ni2 O1 89.3(2) . .
O6 Ni2 O1P 97.3(2) . .
O6 Ni2 O4P 179.0(2) . .
O6 Ni2 O7 85.0(2) . .
O7 Ni2 Gd2 79.80(15) . .
O7 Ni2 O1 94.9(2) . .
O7 Ni2 O1P 92.9(2) . .
O7 Ni2 O4P 94.6(2) . .
O1 Ni3 Gd3 131.34(15) 2_755 .
O1 Ni3 O5P 91.51(19) 2_755 .
O1OH Ni3 Gd3 101.41(14) . .
O1OH Ni3 O1 80.02(19) . 2_755
O1OH Ni3 O4 94.8(2) . .
O1OH Ni3 O5P 83.72(19) . .
O1OH Ni3 O7P 89.84(19) . .
O1OH Ni3 O10 175.0(2) . .
O4 Ni3 Gd3 136.05(16) . .
O4 Ni3 O1 91.4(2) . 2_755
O4 Ni3 O5P 176.4(2) . .
O4 Ni3 O7P 95.9(2) . .
O4 Ni3 O10 88.1(2) . .
O5P Ni3 Gd3 41.55(13) . .
O7P Ni3 Gd3 44.31(14) . .
O7P Ni3 O1 167.98(19) . 2_755
O7P Ni3 O5P 80.89(19) . .
O10 Ni3 Gd3 79.11(16) . .
O10 Ni3 O1 95.9(2) . 2_755
O10 Ni3 O5P 93.6(2) . .
O10 Ni3 O7P 93.9(2) . .
O1P P1 Gd2 51.91(19) . .
O1P P1 O2P 103.7(3) . .
O1P P1 C1P 107.8(3) . .
O2P P1 Gd2 52.03(19) . .
O2P P1 C1P 111.0(3) . .
O3P P1 Gd2 133.5(2) . .
O3P P1 O1P 115.8(3) . .
O3P P1 O2P 110.7(3) . .
O3P P1 C1P 107.7(3) . .
C1P P1 Gd2 118.8(3) . .
O4P P2 O5P 109.9(3) . 2_755
O4P P2 C2P 108.3(3) . .
O5P P2 C2P 107.8(3) 2_755 .
O6P P2 O4P 109.3(3) 2_755 .
O6P P2 O5P 111.1(3) 2_755 2_755
O6P P2 C2P 110.3(4) 2_755 .
O7P P3 Gd3 52.00(19) . .
O7P P3 C3P 108.4(3) . .
O8P P3 Gd3 128.7(2) 2_755 .
O8P P3 O7P 114.9(3) 2_755 .
O8P P3 O9P 111.1(3) 2_755 .
O8P P3 C3P 108.7(4) 2_755 .
O9P P3 Gd3 52.1(2) . .
O9P P3 O7P 104.1(3) . .
O9P P3 C3P 109.6(3) . .
C3P P3 Gd3 122.6(3) . .
Ni2 O1 Ni3 94.2(2) . 2_755
C1 O1 Ni2 125.0(5) . .
C1 O1 Ni3 130.7(5) . 2_755
Ni1 O1OH Ni2 119.3(2) 2_755 2_755
Ni1 O1OH Ni3 119.3(2) 2_755 .
Ni2 O1OH Ni3 103.6(2) 2_755 .
Ni2 O1P Gd2 98.87(19) . .
P1 O1P Gd2 99.0(2) . .
P1 O1P Ni2 136.1(3) . .
Gd3 O2P Gd2 108.24(19) . .
P1 O2P Gd2 98.6(2) . .
P1 O2P Gd3 148.4(3) . .
C3 O3 Ni1 130.3(5) . 2_755
Ni1 O3P Gd1 91.01(17) . .
P1 O3P Gd1 141.2(3) . .
P1 O3P Ni1 127.3(3) . .
C3 O4 Ni3 129.3(5) . .
Ni2 O4P Gd2 101.6(2) . .
P2 O4P Gd2 128.3(3) . .
P2 O4P Ni2 129.5(3) . .
C8 O5 Ni1 128.8(5) . .
Ni3 O5P Gd3 100.36(18) . .
P2 O5P Gd3 131.3(3) 2_755 .
P2 O5P Ni3 128.1(3) 2_755 .
C8 O6 Ni2 130.7(5) . .
P2 O6P Gd1 151.2(3) 2_755 .
C13 O7 Ni2 128.7(5) . .
Ni3 O7P Gd3 99.67(19) . .
P3 O7P Gd3 98.4(2) . .
P3 O7P Ni3 136.8(3) . .
C13 O8 Gd2 134.8(5) . .
Ni1 O8P Gd1 91.07(18) . .
P3 O8P Gd1 143.0(3) 2_755 .
P3 O8P Ni1 125.7(3) 2_755 .
C18 O9 Gd3 136.7(5) . .
Gd2 O9P Gd3 109.3(2) . .
P3 O9P Gd2 152.2(3) . .
P3 O9P Gd3 98.5(2) . .
C18 O10 Ni3 131.5(5) . .
Ni1 O11 Gd1 91.33(19) . .
C23 O11 Gd1 93.4(5) . .
C23 O11 Ni1 158.4(5) . .
C23 O12 Gd1 92.8(5) . .
C28 O13 Gd1 141.4(5) . .
C28 O14 Gd2 168.4(6) . 2_755
C33 O15 Gd3 171.0(5) . .
C33 O16 Gd1 141.0(5) . .
C38 O17 Gd2 139.2(5) . .
C38 O18 Gd3 138.5(5) . .
O1 C1 O2 121.6(7) . .
O1 C1 C2 121.0(8) . .
O2 C1 C2 117.4(8) . .
O3 C3 C4 118.0(7) . .
O4 C3 O3 125.9(7) . .
O4 C3 C4 116.0(7) . .
C5 C4 C3 105.8(7) . .
C6 C4 C3 110.7(7) . .
C6 C4 C5 108.9(7) . .
C7 C4 C3 109.6(7) . .
C7 C4 C5 110.3(8) . .
C7 C4 C6 111.4(7) . .
O5 C8 C9 116.7(8) . .
O6 C8 O5 127.3(8) . .
O6 C8 C9 116.0(7) . .
C10 C9 C8 111.7(8) . .
C10 C9 C12 109.4(11) . .
C11 C9 C8 107.1(9) . .
C11 C9 C10 109.4(10) . .
C11 C9 C12 111.3(13) . .
C12 C9 C8 107.9(8) . .
O7 C13 C14 117.8(7) . .
O8 C13 O7 125.4(7) . .
O8 C13 C14 116.5(7) . .
C13 C14 C17 104.2(8) . .
C15 C14 C13 113.4(8) . .
C15 C14 C16 113.0(9) . .
C15 C14 C17 105.2(11) . .
C16 C14 C13 111.0(8) . .
C16 C14 C17 109.4(10) . .
O9 C18 C19 116.7(7) . .
O10 C18 O9 124.1(7) . .
O10 C18 C19 119.2(7) . .
C18 C19 C20A 111.0(11) . .
C18 C19 C21A 108.3(11) . .
C18 C19 C21B 111.0(8) . .
C18 C19 C22B 111.1(9) . .
C20B C19 C18 106.1(9) . .
C20B C19 C21B 110.8(11) . .
C20B C19 C22B 111.1(12) . .
C21A C19 C20A 106.0(16) . .
C21B C19 C22B 106.8(11) . .
C22A C19 C18 106.4(11) . .
C22A C19 C20A 109.4(17) . .
C22A C19 C21A 115.6(17) . .
O11 C23 Gd1 60.2(4) . .
O11 C23 O12 119.3(7) . .
O11 C23 C24 120.7(8) . .
O12 C23 Gd1 60.4(4) . .
O12 C23 C24 120.0(7) . .
C24 C23 Gd1 166.7(6) . .
C23 C24 C25 108.9(7) . .
C23 C24 C26 105.0(7) . .
C26 C24 C25 111.1(8) . .
C27 C24 C23 110.3(7) . .
C27 C24 C25 110.3(8) . .
C27 C24 C26 111.1(8) . .
O13 C28 C29 120.1(7) . .
O14 C28 O13 122.4(8) . .
O14 C28 C29 117.4(7) . .
C30 C29 C28 110.9(7) . .
C30 C29 C31 111.1(8) . .
C30 C29 C32 109.7(8) . .
C31 C29 C28 108.8(7) . .
C31 C29 C32 109.0(8) . .
C32 C29 C28 107.1(7) . .
O15 C33 C34 117.8(7) . .
O16 C33 O15 123.0(7) . .
O16 C33 C34 119.1(7) . .
C35 C34 C33 110.0(7) . .
C35 C34 C36 110.6(8) . .
C36 C34 C33 110.7(7) . .
C37 C34 C33 106.3(7) . .
C37 C34 C35 110.3(9) . .
C37 C34 C36 108.9(8) . .
O17 C38 O18 123.7(7) . .
O17 C38 C39 117.0(8) . .
O18 C38 C39 119.2(7) . .
C38 C39 C42 110.3(8) . .
C40 C39 C38 108.8(8) . .
C40 C39 C41 109.7(9) . .
C40 C39 C42 111.0(10) . .
C41 C39 C38 108.6(7) . .
C41 C39 C42 108.4(8) . .
N1 C43 C44 178.4(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 Ni1 3.2575(10) .
Gd1 O3P 2.366(5) .
Gd1 O6P 2.245(5) .
Gd1 O8P 2.371(5) .
Gd1 O11 2.457(5) .
Gd1 O12 2.459(6) .
Gd1 O13 2.288(5) .
Gd1 O16 2.320(5) .
Gd1 C23 2.825(8) .
Gd2 Gd3 3.9037(5) .
Gd2 Ni2 3.4534(10) .
Gd2 P1 3.098(2) .
Gd2 O1P 2.469(5) .
Gd2 O2P 2.470(5) .
Gd2 O4P 2.331(5) .
Gd2 O8 2.294(5) .
Gd2 O9P 2.321(5) .
Gd2 O14 2.289(6) 2_755
Gd2 O17 2.298(5) .
Gd3 Ni3 3.4715(10) .
Gd3 P3 3.088(2) .
Gd3 O2P 2.347(5) .
Gd3 O5P 2.341(5) .
Gd3 O7P 2.460(5) .
Gd3 O9 2.288(5) .
Gd3 O9P 2.463(5) .
Gd3 O15 2.260(6) .
Gd3 O18 2.310(5) .
Ni1 O1OH 1.971(5) 2_755
Ni1 O3 1.989(5) 2_755
Ni1 O3P 2.198(5) .
Ni1 O5 1.992(5) .
Ni1 O8P 2.190(5) .
Ni1 O11 2.083(5) .
Ni2 O1 2.131(5) .
Ni2 O1OH 1.989(5) 2_755
Ni2 O1P 2.063(5) .
Ni2 O4P 2.123(5) .
Ni2 O6 2.000(6) .
Ni2 O7 2.021(5) .
Ni3 O1 2.151(5) 2_755
Ni3 O1OH 2.005(5) .
Ni3 O4 2.005(5) .
Ni3 O5P 2.177(5) .
Ni3 O7P 2.071(5) .
Ni3 O10 2.013(5) .
P1 O1P 1.524(5) .
P1 O2P 1.538(5) .
P1 O3P 1.522(5) .
P1 C1P 1.785(8) .
P2 O4P 1.536(5) .
P2 O5P 1.539(5) 2_755
P2 O6P 1.509(5) 2_755
P2 C2P 1.792(8) .
P3 O7P 1.541(5) .
P3 O8P 1.520(5) 2_755
P3 O9P 1.534(5) .
P3 C3P 1.789(8) .
O1 Ni3 2.151(5) 2_755
O1 C1 1.268(9) .
O1OH Ni1 1.971(5) 2_755
O1OH Ni2 1.989(5) 2_755
O2 C1 1.331(10) .
O3 Ni1 1.989(5) 2_755
O3 C3 1.262(9) .
O4 C3 1.254(9) .
O5 C8 1.256(10) .
O5P P2 1.539(5) 2_755
O6 C8 1.251(10) .
O6P P2 1.509(5) 2_755
O7 C13 1.265(9) .
O8 C13 1.263(9) .
O8P P3 1.520(5) 2_755
O9 C18 1.270(9) .
O10 C18 1.236(9) .
O11 C23 1.255(9) .
O12 C23 1.278(10) .
O13 C28 1.266(10) .
O14 Gd2 2.289(6) 2_755
O14 C28 1.254(9) .
O15 C33 1.263(9) .
O16 C33 1.254(9) .
O17 C38 1.258(10) .
O18 C38 1.259(10) .
N1 C43 1.141(14) .
C1 C2 1.470(11) .
C3 C4 1.543(10) .
C4 C5 1.543(12) .
C4 C6 1.529(12) .
C4 C7 1.504(12) .
C8 C9 1.556(12) .
C9 C10 1.514(14) .
C9 C11 1.497(17) .
C9 C12 1.525(15) .
C13 C14 1.533(11) .
C14 C15 1.476(14) .
C14 C16 1.497(13) .
C14 C17 1.581(17) .
C18 C19 1.528(10) .
C19 C20A 1.56(3) .
C19 C20B 1.483(19) .
C19 C21A 1.54(3) .
C19 C21B 1.531(19) .
C19 C22A 1.46(3) .
C19 C22B 1.53(2) .
C23 C24 1.521(11) .
C24 C25 1.529(12) .
C24 C26 1.523(12) .
C24 C27 1.517(12) .
C28 C29 1.533(11) .
C29 C30 1.508(12) .
C29 C31 1.510(13) .
C29 C32 1.531(12) .
C33 C34 1.525(11) .
C34 C35 1.516(13) .
C34 C36 1.523(11) .
C34 C37 1.507(13) .
C38 C39 1.524(10) .
C39 C40 1.486(14) .
C39 C41 1.520(12) .
C39 C42 1.532(13) .
C43 C44 1.452(15) .
