#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:13:21 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179472 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/69/4336902.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_4336902
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         'C124 H188 Gd6 N2 Ni6 O56 P6'
_chemical_formula_sum            'C124 H188 Gd6 N2 Ni6 O56 P6'
_chemical_formula_weight         4084.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   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
;
2013-09-01 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 94.926(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.3716(8)
_cell_length_b                   20.4859(8)
_cell_length_c                   21.8809(9)
_cell_measurement_reflns_used    13265
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      26.3830
_cell_measurement_theta_min      1.7810
_cell_volume                     8204.7(6)
_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      100.15
_diffrn_measured_fraction_theta_full 0.9813
_diffrn_measured_fraction_theta_max 0.9805
_diffrn_measurement_details
;
  1 omega    2.20  182.15   0.2999    2.9860
omega____ theta____ kappa____ phi______ frames
    -       28.0000   73.8966  -25.8022 600

  2 omega    2.20  132.66   0.2999    2.9860
omega____ theta____ kappa____ phi______ frames
    -       28.0000   73.8966   64.1977 435

  3 omega    2.20   38.19   0.2999    2.9860
omega____ theta____ kappa____ phi______ frames
    -       28.0000   73.8966  154.1977 120
;
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0199064000
_diffrn_orient_matrix_UB_12      -0.0223748000
_diffrn_orient_matrix_UB_13      0.0197121000
_diffrn_orient_matrix_UB_21      -0.0031981000
_diffrn_orient_matrix_UB_22      -0.0239491000
_diffrn_orient_matrix_UB_23      -0.0234867000
_diffrn_orient_matrix_UB_31      0.0331091000
_diffrn_orient_matrix_UB_32      0.0111590000
_diffrn_orient_matrix_UB_33      -0.0108532000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40172
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.388
_diffrn_reflns_theta_min         1.709
_diffrn_source                   'Enhance (Mo) x-ray Source'
_exptl_absorpt_coefficient_mu    3.195
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59130
_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    1.653
_exptl_crystal_description       block
_exptl_crystal_F_000             4072
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.787
_refine_diff_density_min         -1.390
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         16533
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.0916
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0634P)²+124.1962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1854
_refine_ls_wR_factor_ref         0.2097
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10773
_reflns_number_total             16533
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic402296t_si_005.cif
_cod_data_source_block           Ni6Gd6P6_phenyl
_cod_original_cell_volume        8204.6(6)
_cod_database_code               4336902
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Gd1 Gd 0.20549(3) 0.00824(3) 0.48859(3) 0.03497(17) Uani 1 1 d . .
Gd2 Gd -0.07816(4) 0.16126(3) 0.39383(4) 0.0463(2) Uani 1 1 d . U
Gd3 Gd 0.07437(4) -0.03294(3) 0.34468(3) 0.03624(18) Uani 1 1 d . .
Ni1 Ni 0.18482(9) 0.15043(8) 0.57382(8) 0.0395(4) Uani 1 1 d . .
Ni2 Ni 0.03177(10) 0.22756(8) 0.50795(8) 0.0419(4) Uani 1 1 d . .
Ni3 Ni -0.05028(9) -0.16265(8) 0.34555(8) 0.0406(4) Uani 1 1 d . .
P1 P 0.12447(19) 0.12711(16) 0.42551(16) 0.0368(8) Uani 1 1 d . .
P2 P 0.10556(19) -0.14680(16) 0.43817(17) 0.0381(8) Uani 1 1 d . .
P3 P -0.11427(18) -0.01462(16) 0.37255(16) 0.0350(8) Uani 1 1 d . .
O1 O 0.1694(5) 0.1631(5) 0.6687(4) 0.047(2) Uani 1 1 d . .
O1OH O -0.0767(5) -0.1624(4) 0.4326(4) 0.043(2) Uani 1 1 d . .
O1P O 0.1817(4) 0.1257(4) 0.4813(4) 0.039(2) Uani 1 1 d . .
O2 O 0.2867(9) 0.1910(11) 0.7082(8) 0.138(7) Uani 1 1 d . .
H2 H 0.2919 0.2117 0.6768 0.207 Uiso 1 1 calc R U
O2P O 0.0508(5) 0.1574(4) 0.4363(4) 0.042(2) Uani 1 1 d . .
O3 O 0.2093(5) 0.2450(5) 0.5659(5) 0.049(2) Uani 1 1 d . .
O3P O 0.1158(5) 0.0543(4) 0.4074(4) 0.038(2) Uani 1 1 d . .
O4 O 0.1204(6) 0.2821(4) 0.4961(5) 0.051(3) Uani 1 1 d . .
O4P O 0.1343(5) -0.0762(4) 0.4430(4) 0.040(2) Uani 1 1 d . .
O5 O -0.0066(5) 0.2919(4) 0.5671(5) 0.053(3) Uani 1 1 d . .
O5P O 0.0594(5) -0.1480(4) 0.3763(4) 0.041(2) Uani 1 1 d . .
O6 O -0.0450(5) -0.2597(5) 0.3397(5) 0.049(3) Uani 1 1 d . .
O6P O 0.0653(5) -0.1661(4) 0.4941(4) 0.039(2) Uani 1 1 d . .
O7 O 0.2944(5) 0.1375(5) 0.5876(5) 0.050(3) Uani 1 1 d . .
O7P O -0.0864(5) 0.0520(4) 0.3947(4) 0.039(2) Uani 1 1 d . .
O8 O 0.3141(5) 0.0518(5) 0.5285(5) 0.048(2) Uani 1 1 d . .
O8P O -0.1581(5) -0.0478(4) 0.4211(4) 0.038(2) Uani 1 1 d . .
O9 O -0.0338(6) 0.2681(4) 0.4313(5) 0.055(3) Uani 1 1 d . .
O9P O -0.0487(4) -0.0576(4) 0.3567(4) 0.035(2) Uani 1 1 d . .
O10 O -0.1044(7) 0.2705(6) 0.3449(6) 0.074(3) Uani 1 1 d . .
O11 O 0.0560(5) -0.0847(5) 0.2526(4) 0.049(3) Uani 1 1 d . .
O12 O -0.0312(5) -0.1608(5) 0.2555(4) 0.052(3) Uani 1 1 d . .
O13 O 0.2429(5) -0.0778(5) 0.5484(5) 0.056(3) Uani 1 1 d . .
O14 O -0.2010(6) 0.1669(5) 0.4111(5) 0.062(3) Uani 1 1 d . .
O15 O 0.2707(5) -0.0060(4) 0.4028(4) 0.040(2) Uani 1 1 d . .
O16 O 0.1960(5) -0.0343(5) 0.3211(4) 0.045(2) Uani 1 1 d . .
O17 O -0.0206(6) 0.1485(5) 0.3049(5) 0.059(3) Uani 1 1 d . .
O18 O 0.0316(6) 0.0529(5) 0.2869(5) 0.052(3) Uani 1 1 d . .
N1 N -0.1720(11) 0.1523(10) 0.2935(9) 0.105(6) Uani 1 1 d . U
C1 C 0.2152(9) 0.1810(8) 0.7134(7) 0.061(3) Uani 1 1 d . U
C1P C 0.1636(7) 0.1742(7) 0.3675(7) 0.044(3) Uani 1 1 d . .
C2 C 0.1909(13) 0.1910(16) 0.7732(10) 0.160(15) Uani 1 1 d . .
H2A H 0.1534 0.2238 0.7710 0.240 Uiso 1 1 calc R U
H2B H 0.2313 0.2052 0.8008 0.240 Uiso 1 1 calc R U
H2C H 0.1718 0.1509 0.7879 0.240 Uiso 1 1 calc R U
C2P C 0.1395(11) 0.2334(9) 0.3501(9) 0.091(3) Uani 1 1 d . .
H2P H 0.0972 0.2494 0.3653 0.109 Uiso 1 1 calc R U
C3 C 0.1810(10) 0.2871(9) 0.5289(8) 0.061(3) Uani 1 1 d . .
C3P C 0.1760(11) 0.2724(10) 0.3094(9) 0.091(3) Uani 1 1 d . .
H3P H 0.1576 0.3134 0.2981 0.109 Uiso 1 1 calc R U
C4 C 0.2249(10) 0.3492(9) 0.5186(9) 0.074(5) Uani 1 1 d . .
C4P C 0.2381(11) 0.2506(9) 0.2866(9) 0.091(3) Uani 1 1 d . .
H4P H 0.2620 0.2761 0.2593 0.109 Uiso 1 1 calc R U
C5 C 0.1767(14) 0.4079(9) 0.5374(10) 0.111(9) Uani 1 1 d . .
H5A H 0.1293 0.4053 0.5154 0.166 Uiso 1 1 calc R U
H5B H 0.1997 0.4483 0.5276 0.166 Uiso 1 1 calc R U
H5C H 0.1718 0.4062 0.5807 0.166 Uiso 1 1 calc R U
C5P C 0.2642(11) 0.1926(10) 0.3036(9) 0.091(3) Uani 1 1 d . .
H5P H 0.3063 0.1768 0.2880 0.109 Uiso 1 1 calc R U
C6 C 0.2361(11) 0.3567(11) 0.4506(9) 0.099(7) Uani 1 1 d . .
H6A H 0.2623 0.3196 0.4370 0.149 Uiso 1 1 calc R U
H6B H 0.2635 0.3957 0.4446 0.149 Uiso 1 1 calc R U
H6C H 0.1894 0.3596 0.4273 0.149 Uiso 1 1 calc R U
C6P C 0.2282(11) 0.1552(10) 0.3448(9) 0.091(3) Uani 1 1 d . .
H6P H 0.2488 0.1156 0.3578 0.109 Uiso 1 1 calc R U
C7 C 0.2982(13) 0.3496(11) 0.5576(14) 0.144(12) Uani 1 1 d . .
H7A H 0.2898 0.3526 0.6002 0.217 Uiso 1 1 calc R U
H7B H 0.3265 0.3865 0.5465 0.217 Uiso 1 1 calc R U
H7C H 0.3243 0.3101 0.5506 0.217 Uiso 1 1 calc R U
C7P C 0.1781(8) -0.2043(7) 0.4327(6) 0.046(3) Uani 1 1 d . .
C8 C -0.0101(8) -0.2984(7) 0.3744(8) 0.047(4) Uani 1 1 d . .
C8P C 0.2298(9) -0.1945(8) 0.3893(7) 0.060(4) Uani 1 1 d . .
H8P H 0.2288 -0.1566 0.3659 0.071 Uiso 1 1 calc R U
C9 C 0.0235(8) -0.3588(6) 0.3457(7) 0.049(4) Uani 1 1 d . .
C9P C 0.2826(9) -0.2424(9) 0.3820(8) 0.072(5) Uani 1 1 d . .
H9P H 0.3182 -0.2350 0.3550 0.087 Uiso 1 1 calc R U
C10 C 0.0888(10) -0.3333(7) 0.3110(8) 0.067(5) Uani 1 1 d . .
H10A H 0.0707 -0.3051 0.2781 0.101 Uiso 1 1 calc R U
H10B H 0.1139 -0.3696 0.2947 0.101 Uiso 1 1 calc R U
H10C H 0.1221 -0.3094 0.3390 0.101 Uiso 1 1 calc R U
C10P C 0.2828(10) -0.3003(10) 0.4140(8) 0.080(6) Uani 1 1 d . .
H10P H 0.3178 -0.3319 0.4078 0.096 Uiso 1 1 calc R U
C11 C 0.0526(10) -0.4093(7) 0.3929(9) 0.075(6) Uani 1 1 d . .
H11A H 0.0927 -0.3910 0.4184 0.112 Uiso 1 1 calc R U
H11B H 0.0690 -0.4472 0.3722 0.112 Uiso 1 1 calc R U
H11C H 0.0144 -0.4216 0.4180 0.112 Uiso 1 1 calc R U
C11P C 0.2304(10) -0.3121(9) 0.4564(9) 0.078(6) Uani 1 1 d . .
H11P H 0.2299 -0.3512 0.4781 0.094 Uiso 1 1 calc R U
C12 C -0.0334(10) -0.3904(8) 0.2997(9) 0.081(6) Uani 1 1 d . .
H12A H -0.0738 -0.4056 0.3209 0.121 Uiso 1 1 calc R U
H12B H -0.0118 -0.4266 0.2801 0.121 Uiso 1 1 calc R U
H12C H -0.0505 -0.3588 0.2694 0.121 Uiso 1 1 calc R U
C12P C 0.1799(9) -0.2635(8) 0.4643(7) 0.057(4) Uani 1 1 d . .
H12P H 0.1454 -0.2706 0.4923 0.068 Uiso 1 1 calc R U
C13 C 0.3355(8) 0.1006(8) 0.5603(8) 0.056(4) Uani 1 1 d . .
C13P C -0.1742(8) -0.0075(7) 0.3040(6) 0.048(4) Uani 1 1 d . .
C14 C 0.4169(10) 0.1177(11) 0.5636(12) 0.101(8) Uani 1 1 d . .
C14P C -0.1473(8) -0.0108(9) 0.2464(7) 0.060(4) Uani 1 1 d . .
H14P H -0.0976 -0.0164 0.2427 0.072 Uiso 1 1 calc R U
C15 C 0.4401(16) 0.1627(13) 0.6095(13) 0.138(3) Uani 1 1 d . .
H15A H 0.4053 0.1977 0.6098 0.206 Uiso 1 1 calc R U
H15B H 0.4869 0.1800 0.6015 0.206 Uiso 1 1 calc R U
H15C H 0.4440 0.1413 0.6487 0.206 Uiso 1 1 calc R U
C15P C -0.1975(12) -0.0056(11) 0.1939(9) 0.090(7) Uani 1 1 d . .
H15P H -0.1800 -0.0087 0.1553 0.108 Uiso 1 1 calc R U
C16 C 0.4187(15) 0.1678(13) 0.5029(13) 0.138(3) Uani 1 1 d . .
H16A H 0.4393 0.1452 0.4701 0.206 Uiso 1 1 calc R U
H16B H 0.4479 0.2054 0.5143 0.206 Uiso 1 1 calc R U
H16C H 0.3698 0.1814 0.4898 0.206 Uiso 1 1 calc R U
C16P C -0.2702(11) 0.0040(11) 0.1976(9) 0.088(7) Uani 1 1 d . .
H16P H -0.3015 0.0101 0.1624 0.106 Uiso 1 1 calc R U
C17 C 0.4636(15) 0.0640(13) 0.5500(13) 0.138(3) Uani 1 1 d . .
H17A H 0.4606 0.0304 0.5802 0.206 Uiso 1 1 calc R U
H17B H 0.5131 0.0790 0.5504 0.206 Uiso 1 1 calc R U
H17C H 0.4481 0.0468 0.5101 0.206 Uiso 1 1 calc R U
C17P C -0.2971(10) 0.0045(10) 0.2555(9) 0.082(6) Uani 1 1 d . .
H17P H -0.3471 0.0083 0.2587 0.098 Uiso 1 1 calc R U
C18 C -0.0637(9) 0.2995(8) 0.3860(9) 0.062(5) Uani 1 1 d . .
C18P C -0.2504(9) -0.0006(8) 0.3077(8) 0.061(4) Uani 1 1 d . .
H18P H -0.2690 0.0004 0.3459 0.073 Uiso 1 1 calc R U
C19 C -0.0517(10) 0.3748(8) 0.3847(10) 0.082(6) Uani 1 1 d . .
C20 C 0.0188(15) 0.3918(13) 0.4174(13) 0.138(3) Uani 1 1 d . .
H20A H 0.0269 0.3652 0.4534 0.206 Uiso 1 1 calc R U
H20B H 0.0185 0.4370 0.4290 0.206 Uiso 1 1 calc R U
H20C H 0.0572 0.3844 0.3911 0.206 Uiso 1 1 calc R U
C21 C -0.1095(15) 0.4036(13) 0.4207(13) 0.138(3) Uani 1 1 d . .
H21A H -0.1553 0.4037 0.3961 0.206 Uiso 1 1 calc R U
H21B H -0.0964 0.4476 0.4322 0.206 Uiso 1 1 calc R U
H21C H -0.1139 0.3780 0.4570 0.206 Uiso 1 1 calc R U
C22 C -0.0611(15) 0.3973(13) 0.3195(13) 0.138(3) Uani 1 1 d . .
H22A H -0.0265 0.3753 0.2963 0.206 Uiso 1 1 calc R U
H22B H -0.0530 0.4435 0.3179 0.206 Uiso 1 1 calc R U
H22C H -0.1098 0.3875 0.3025 0.206 Uiso 1 1 calc R U
C23 C 0.0167(8) -0.1294(8) 0.2286(7) 0.049(4) Uani 1 1 d . .
C24 C 0.0260(8) -0.1491(8) 0.1613(6) 0.051(4) Uani 1 1 d . .
C25 C 0.0953(10) -0.1161(10) 0.1401(7) 0.087(7) Uani 1 1 d . .
H25A H 0.0940 -0.0702 0.1489 0.131 Uiso 1 1 calc R U
H25B H 0.0969 -0.1224 0.0967 0.131 Uiso 1 1 calc R U
H25C H 0.1379 -0.1351 0.1614 0.131 Uiso 1 1 calc R U
C26 C -0.0415(10) -0.1232(9) 0.1230(7) 0.072(5) Uani 1 1 d . .
H26A H -0.0843 -0.1452 0.1349 0.109 Uiso 1 1 calc R U
H26B H -0.0366 -0.1311 0.0803 0.109 Uiso 1 1 calc R U
H26C H -0.0461 -0.0772 0.1298 0.109 Uiso 1 1 calc R U
C27 C 0.0318(9) -0.2225(8) 0.1568(7) 0.061(4) Uani 1 1 d . .
H27A H 0.0760 -0.2369 0.1794 0.092 Uiso 1 1 calc R U
H27B H 0.0325 -0.2350 0.1146 0.092 Uiso 1 1 calc R U
H27C H -0.0094 -0.2423 0.1737 0.092 Uiso 1 1 calc R U
C28 C 0.2523(8) -0.1333(7) 0.5707(7) 0.051(4) Uani 1 1 d . .
C29 C 0.3304(9) -0.1591(9) 0.5773(8) 0.063(5) Uani 1 1 d . .
C30 C 0.3679(15) -0.1407(13) 0.5204(13) 0.138(3) Uani 1 1 d . .
H30A H 0.3415 -0.1593 0.4848 0.206 Uiso 1 1 calc R U
H30B H 0.4170 -0.1572 0.5240 0.206 Uiso 1 1 calc R U
H30C H 0.3688 -0.0941 0.5164 0.206 Uiso 1 1 calc R U
C31 C 0.3693(15) -0.1300(13) 0.6333(13) 0.138(3) Uani 1 1 d . .
H31A H 0.3751 -0.0839 0.6273 0.206 Uiso 1 1 calc R U
H31B H 0.4165 -0.1499 0.6408 0.206 Uiso 1 1 calc R U
H31C H 0.3415 -0.1373 0.6678 0.206 Uiso 1 1 calc R U
C32 C 0.3323(15) -0.2306(13) 0.5841(13) 0.138(3) Uani 1 1 d . .
H32A H 0.2923 -0.2445 0.6063 0.206 Uiso 1 1 calc R U
H32B H 0.3776 -0.2434 0.6060 0.206 Uiso 1 1 calc R U
H32C H 0.3283 -0.2506 0.5442 0.206 Uiso 1 1 calc R U
C33 C 0.2582(7) -0.0196(7) 0.3467(7) 0.044(3) Uani 1 1 d . .
C34 C 0.3240(8) -0.0207(7) 0.3064(7) 0.052(4) Uani 1 1 d . .
C35 C 0.3826(8) 0.0275(7) 0.3307(8) 0.056(4) Uani 1 1 d . .
H35A H 0.3638 0.0712 0.3267 0.083 Uiso 1 1 calc R U
H35B H 0.4245 0.0233 0.3076 0.083 Uiso 1 1 calc R U
H35C H 0.3965 0.0184 0.3732 0.083 Uiso 1 1 calc R U
C36 C 0.2989(9) -0.0023(12) 0.2410(7) 0.093(8) Uani 1 1 d . .
H36A H 0.2659 -0.0350 0.2236 0.140 Uiso 1 1 calc R U
H36B H 0.3404 0.0006 0.2174 0.140 Uiso 1 1 calc R U
H36C H 0.2744 0.0391 0.2406 0.140 Uiso 1 1 calc R U
C37 C 0.3556(9) -0.0909(8) 0.3121(9) 0.079(6) Uani 1 1 d . .
H37A H 0.3644 -0.1023 0.3546 0.118 Uiso 1 1 calc R U
H37B H 0.4006 -0.0928 0.2929 0.118 Uiso 1 1 calc R U
H37C H 0.3212 -0.1211 0.2922 0.118 Uiso 1 1 calc R U
C38 C 0.0091(7) 0.1091(8) 0.2700(7) 0.046(4) Uani 1 1 d . .
C39 C 0.0216(9) 0.1326(9) 0.2053(7) 0.059(4) Uani 1 1 d . .
C40 C 0.0216(15) 0.2026(13) 0.1979(13) 0.138(3) Uani 1 1 d . .
H40A H -0.0271 0.2190 0.2000 0.206 Uiso 1 1 calc R U
H40B H 0.0383 0.2135 0.1587 0.206 Uiso 1 1 calc R U
H40C H 0.0535 0.2220 0.2299 0.206 Uiso 1 1 calc R U
C41 C -0.0312(15) 0.0959(13) 0.1652(13) 0.138(3) Uani 1 1 d . .
H41A H -0.0320 0.0513 0.1786 0.206 Uiso 1 1 calc R U
H41B H -0.0174 0.0975 0.1239 0.206 Uiso 1 1 calc R U
H41C H -0.0789 0.1147 0.1667 0.206 Uiso 1 1 calc R U
C42 C 0.0979(15) 0.1091(13) 0.1938(13) 0.138(3) Uani 1 1 d . .
H42A H 0.1288 0.1460 0.1882 0.206 Uiso 1 1 calc R U
H42B H 0.0952 0.0824 0.1576 0.206 Uiso 1 1 calc R U
H42C H 0.1179 0.0840 0.2283 0.206 Uiso 1 1 calc R U
C43 C -0.2188(16) 0.1597(15) 0.2536(13) 0.137(9) Uani 1 1 d D U
C44 C -0.279(2) 0.171(2) 0.2025(15) 0.23(2) Uani 1 1 d D U
H44A H -0.2798 0.1348 0.1740 0.351 Uiso 1 1 calc R U
H44B H -0.2703 0.2105 0.1815 0.351 Uiso 1 1 calc R U
H44C H -0.3254 0.1731 0.2196 0.351 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
Ni1 Gd1 Gd3 121.62(4) . .
P1 Gd1 Gd3 64.63(7) . .
P1 Gd1 Ni1 61.01(7) . .
O1P Gd1 Gd3 93.8(2) . .
O1P Gd1 Ni1 35.8(2) . .
O1P Gd1 P1 29.2(2) . .
O1P Gd1 O3P 58.6(3) . .
O3P Gd1 Gd3 35.19(19) . .
O3P Gd1 Ni1 88.22(19) . .
O3P Gd1 P1 29.5(2) . .
O4P Gd1 Gd3 37.8(2) . .
O4P Gd1 Ni1 139.6(2) . .
O4P Gd1 P1 99.2(2) . .
O4P Gd1 O1P 127.5(3) . .
O4P Gd1 O3P 70.5(3) . .
O4P Gd1 O8P 112.1(3) . 3_556
O8 Gd1 Gd3 148.5(2) . .
O8 Gd1 Ni1 66.6(2) . .
O8 Gd1 P1 103.4(3) . .
O8 Gd1 O1P 77.7(3) . .
O8 Gd1 O3P 128.6(3) . .
O8 Gd1 O4P 152.6(3) . .
O8 Gd1 O8P 85.4(3) . 3_556
O8 Gd1 O15 82.2(3) . .
O8P Gd1 Gd3 120.2(2) 3_556 .
O8P Gd1 Ni1 37.4(2) 3_556 .
O8P Gd1 P1 84.6(2) 3_556 .
O8P Gd1 O1P 69.1(3) 3_556 .
O8P Gd1 O3P 101.3(3) 3_556 .
O13 Gd1 Gd3 115.8(3) . .
O13 Gd1 Ni1 112.4(3) . .
O13 Gd1 P1 166.8(2) . .
O13 Gd1 O1P 147.7(3) . .
O13 Gd1 O3P 148.5(3) . .
O13 Gd1 O4P 78.6(4) . .
O13 Gd1 O8 82.6(4) . .
O13 Gd1 O8P 84.2(3) . 3_556
O13 Gd1 O15 102.5(3) . .
O15 Gd1 Gd3 69.3(2) . .
O15 Gd1 Ni1 128.4(2) . .
O15 Gd1 P1 90.0(2) . .
O15 Gd1 O1P 99.8(3) . .
O15 Gd1 O3P 80.1(3) . .
O15 Gd1 O4P 82.6(3) . .
O15 Gd1 O8P 165.0(3) . 3_556
O2P Gd2 Ni2 40.3(2) . .
O2P Gd2 O10 109.4(4) . .
O2P Gd2 N1 146.6(5) . .
O2P Gd2 C18 87.9(4) . .
O6P Gd2 Ni2 40.40(19) 3_556 .
O6P Gd2 O2P 67.5(3) 3_556 .
O6P Gd2 O9 68.2(3) 3_556 .
O6P Gd2 O10 113.0(4) 3_556 .
O6P Gd2 N1 145.6(5) 3_556 .
O6P Gd2 C18 91.1(5) 3_556 .
O7P Gd2 Ni2 115.7(2) . .
O7P Gd2 O2P 91.6(3) . .
O7P Gd2 O6P 91.9(3) . 3_556
O7P Gd2 O9 155.3(3) . .
O7P Gd2 O10 152.0(4) . .
O7P Gd2 O14 88.9(3) . .
O7P Gd2 O17 86.0(3) . .
O7P Gd2 N1 84.3(5) . .
O7P Gd2 C18 176.6(4) . .
O9 Gd2 Ni2 39.6(3) . .
O9 Gd2 O2P 67.8(3) . .
O9 Gd2 O10 52.6(4) . .
O9 Gd2 N1 120.5(5) . .
O9 Gd2 C18 26.3(5) . .
O10 Gd2 Ni2 92.2(3) . .
O10 Gd2 N1 67.9(5) . .
O10 Gd2 C18 26.4(4) . .
O14 Gd2 Ni2 112.9(3) . .
O14 Gd2 O2P 148.7(3) . .
O14 Gd2 O6P 81.1(3) . 3_556
O14 Gd2 O9 101.6(4) . .
O14 Gd2 O10 82.6(4) . .
O14 Gd2 N1 64.6(5) . .
O14 Gd2 C18 93.3(4) . .
O17 Gd2 Ni2 112.5(3) . .
O17 Gd2 O2P 79.6(3) . .
O17 Gd2 O6P 146.9(3) . 3_556
O17 Gd2 O9 102.7(3) . .
O17 Gd2 O10 80.0(4) . .
O17 Gd2 O14 131.7(4) . .
O17 Gd2 N1 67.1(5) . .
O17 Gd2 C18 90.6(4) . .
N1 Gd2 Ni2 160.0(4) . .
N1 Gd2 C18 94.3(6) . .
C18 Gd2 Ni2 65.8(4) . .
Ni3 Gd3 Gd1 121.26(4) . .
P2 Gd3 Gd1 64.25(7) . .
P2 Gd3 Ni3 60.92(8) . .
O3P Gd3 Gd1 38.0(2) . .
O3P Gd3 Ni3 138.99(19) . .
O3P Gd3 P2 98.9(2) . .
O3P Gd3 O4P 70.6(3) . .
O3P Gd3 O5P 126.9(3) . .
O3P Gd3 O9P 111.4(3) . .
O4P Gd3 Gd1 35.09(19) . .
O4P Gd3 Ni3 88.07(19) . .
O4P Gd3 P2 29.2(2) . .
O5P Gd3 Gd1 93.2(2) . .
O5P Gd3 Ni3 35.9(2) . .
O5P Gd3 P2 29.0(2) . .
O5P Gd3 O4P 58.2(3) . .
O9P Gd3 Gd1 119.4(2) . .
O9P Gd3 Ni3 37.17(19) . .
O9P Gd3 P2 83.7(2) . .
O9P Gd3 O4P 100.6(3) . .
O9P Gd3 O5P 68.5(3) . .
O11 Gd3 Gd1 148.4(3) . .
O11 Gd3 Ni3 66.8(2) . .
O11 Gd3 P2 103.7(3) . .
O11 Gd3 O3P 152.9(3) . .
O11 Gd3 O4P 128.3(3) . .
O11 Gd3 O5P 78.1(3) . .
O11 Gd3 O9P 85.9(3) . .
O11 Gd3 O16 82.5(3) . .
O16 Gd3 Gd1 69.2(2) . .
O16 Gd3 Ni3 129.0(2) . .
O16 Gd3 P2 90.6(2) . .
O16 Gd3 O3P 82.5(3) . .
O16 Gd3 O4P 80.0(3) . .
O16 Gd3 O5P 100.5(3) . .
O16 Gd3 O9P 165.6(3) . .
O18 Gd3 Gd1 116.4(3) . .
O18 Gd3 Ni3 113.3(3) . .
O18 Gd3 P2 168.6(3) . .
O18 Gd3 O3P 79.3(3) . .
O18 Gd3 O4P 149.7(3) . .
O18 Gd3 O5P 148.5(3) . .
O18 Gd3 O9P 86.5(3) . .
O18 Gd3 O11 81.3(4) . .
O18 Gd3 O16 100.2(3) . .
O1 Ni1 Gd1 130.5(3) . .
O1 Ni1 O8P 91.1(3) . 3_556
O1OH Ni1 Gd1 102.6(3) 3_556 .
O1OH Ni1 O1 80.7(4) 3_556 .
O1OH Ni1 O1P 91.0(3) 3_556 .
O1OH Ni1 O3 96.0(4) 3_556 .
O1OH Ni1 O7 175.4(4) 3_556 .
O1OH Ni1 O8P 83.9(3) 3_556 3_556
O1P Ni1 Gd1 43.5(2) . .
O1P Ni1 O1 168.5(3) . .
O1P Ni1 O8P 80.0(3) . 3_556
O3 Ni1 Gd1 136.5(3) . .
O3 Ni1 O1 90.9(4) . .
O3 Ni1 O1P 98.0(4) . .
O3 Ni1 O7 85.0(4) . .
O3 Ni1 O8P 178.0(4) . 3_556
O7 Ni1 Gd1 79.5(3) . .
O7 Ni1 O1 94.8(4) . .
O7 Ni1 O1P 93.3(4) . .
O7 Ni1 O8P 95.3(4) . 3_556
O8P Ni1 Gd1 41.7(2) 3_556 .
O1OH Ni2 Gd2 113.8(3) 3_556 .
O1OH Ni2 O2P 86.9(3) 3_556 .
O1OH Ni2 O4 99.3(4) 3_556 .
O1OH Ni2 O5 99.6(4) 3_556 .
O1OH Ni2 O6P 85.4(4) 3_556 3_556
O1OH Ni2 O9 160.5(4) 3_556 .
O2P Ni2 Gd2 47.2(2) . .
O2P Ni2 O6P 77.6(3) . 3_556
O4 Ni2 Gd2 124.8(3) . .
O4 Ni2 O2P 95.3(3) . .
O4 Ni2 O5 92.9(4) . .
O4 Ni2 O6P 171.4(4) . 3_556
O4 Ni2 O9 95.2(4) . .
O5 Ni2 Gd2 121.3(3) . .
O5 Ni2 O2P 168.6(4) . .
O5 Ni2 O6P 93.4(3) . 3_556
O5 Ni2 O9 92.5(4) . .
O6P Ni2 Gd2 46.6(2) 3_556 .
O9 Ni2 Gd2 46.7(3) . .
O9 Ni2 O2P 78.8(3) . .
O9 Ni2 O6P 78.7(4) . 3_556
O1 Ni3 Gd3 130.5(3) 3_556 .
O1OH Ni3 Gd3 102.4(3) . .
O1OH Ni3 O1 79.3(4) . 3_556
O1OH Ni3 O5P 90.0(4) . .
O1OH Ni3 O9P 83.8(3) . .
O1OH Ni3 O12 175.7(4) . .
O5P Ni3 Gd3 44.1(2) . .
O5P Ni3 O1 166.6(3) . 3_556
O5P Ni3 O9P 79.5(3) . .
O6 Ni3 Gd3 136.0(3) . .
O6 Ni3 O1 92.3(4) . 3_556
O6 Ni3 O1OH 94.6(4) . .
O6 Ni3 O5P 96.5(4) . .
O6 Ni3 O9P 175.7(4) . .
O6 Ni3 O12 86.7(4) . .
O9P Ni3 Gd3 41.0(2) . .
O9P Ni3 O1 91.4(3) . 3_556
O12 Ni3 Gd3 79.3(3) . .
O12 Ni3 O1 96.6(4) . 3_556
O12 Ni3 O5P 93.9(4) . .
O12 Ni3 O9P 95.1(4) . .
O1P P1 Gd1 50.7(3) . .
O1P P1 O3P 103.5(5) . .
O1P P1 C1P 106.4(6) . .
O2P P1 Gd1 130.3(4) . .
O2P P1 O1P 116.1(5) . .
O2P P1 O3P 111.0(5) . .
O2P P1 C1P 107.8(6) . .
O3P P1 Gd1 52.7(4) . .
O3P P1 C1P 112.1(6) . .
C1P P1 Gd1 121.9(5) . .
O4P P2 Gd3 52.1(4) . .
O4P P2 C7P 111.7(6) . .
O5P P2 Gd3 51.5(3) . .
O5P P2 O4P 103.6(5) . .
O5P P2 O6P 115.6(5) . .
O5P P2 C7P 106.7(6) . .
O6P P2 Gd3 129.8(4) . .
O6P P2 O4P 111.9(5) . .
O6P P2 C7P 107.2(6) . .
C7P P2 Gd3 122.9(5) . .
O7P P3 O8P 110.8(5) . .
O7P P3 O9P 109.4(5) . .
O7P P3 C13P 111.1(6) . .
O8P P3 O9P 111.3(5) . .
O8P P3 C13P 107.1(6) . .
O9P P3 C13P 107.0(6) . .
Ni1 O1 Ni3 94.3(4) . 3_556
C1 O1 Ni1 129.9(8) . .
C1 O1 Ni3 133.7(8) . 3_556
Ni1 O1OH Ni3 104.8(5) 3_556 .
Ni2 O1OH Ni1 118.9(4) 3_556 3_556
Ni2 O1OH Ni3 119.9(4) 3_556 .
Ni1 O1P Gd1 100.7(3) . .
P1 O1P Gd1 100.1(4) . .
P1 O1P Ni1 136.4(5) . .
Ni2 O2P Gd2 92.4(3) . .
P1 O2P Gd2 142.2(5) . .
P1 O2P Ni2 125.4(6) . .
C3 O3 Ni1 129.3(10) . .
Gd3 O3P Gd1 106.8(3) . .
P1 O3P Gd1 97.8(4) . .
P1 O3P Gd3 155.1(6) . .
C3 O4 Ni2 130.5(10) . .
Gd1 O4P Gd3 107.1(3) . .
P2 O4P Gd1 154.0(6) . .
P2 O4P Gd3 98.7(5) . .
C8 O5 Ni2 129.4(10) 3_556 .
Ni3 O5P Gd3 100.0(4) . .
P2 O5P Gd3 99.5(4) . .
P2 O5P Ni3 137.0(5) . .
C8 O6 Ni3 128.6(10) . .
Ni2 O6P Gd2 93.0(3) 3_556 3_556
P2 O6P Gd2 141.0(5) . 3_556
P2 O6P Ni2 125.5(5) . 3_556
C13 O7 Ni1 129.6(10) . .
P3 O7P Gd2 155.9(6) . .
C13 O8 Gd1 137.6(9) . .
Ni1 O8P Gd1 100.9(3) 3_556 3_556
P3 O8P Gd1 132.4(5) . 3_556
P3 O8P Ni1 126.6(5) . 3_556
Ni2 O9 Gd2 93.7(3) . .
C18 O9 Gd2 94.7(10) . .
C18 O9 Ni2 170.0(11) . .
Ni3 O9P Gd3 101.8(3) . .
P3 O9P Gd3 132.3(5) . .
P3 O9P Ni3 125.8(5) . .
C18 O10 Gd2 92.1(9) . .
C23 O11 Gd3 138.3(9) . .
C23 O12 Ni3 129.8(9) . .
C28 O13 Gd1 164.3(11) . .
C28 O14 Gd2 142.0(9) 3_556 .
C33 O15 Gd1 138.5(8) . .
C33 O16 Gd3 138.1(8) . .
C38 O17 Gd2 146.4(9) . .
C38 O18 Gd3 162.9(10) . .
C43 N1 Gd2 167(2) . .
O1 C1 O2 124.0(13) . .
O1 C1 C2 120.0(14) . .
O2 C1 C2 116.0(17) . .
C2P C1P P1 123.1(11) . .
C2P C1P C6P 115.3(14) . .
C6P C1P P1 120.9(12) . .
C1P C2P C3P 122.0(17) . .
O3 C3 O4 126.6(14) . .
O3 C3 C4 117.9(16) . .
O4 C3 C4 115.4(18) . .
C4P C3P C2P 120.4(18) . .
C3 C4 C5 106.4(15) . .
C6 C4 C3 110.1(16) . .
C6 C4 C5 107.7(16) . .
C6 C4 C7 110.9(19) . .
C7 C4 C3 111.9(16) . .
C7 C4 C5 109.7(19) . .
C5P C4P C3P 119.1(17) . .
C4P C5P C6P 119.7(18) . .
C1P C6P C5P 123.3(18) . .
C8P C7P P2 119.9(11) . .
C12P C7P P2 121.7(10) . .
C12P C7P C8P 117.9(13) . .
O5 C8 C9 114.6(14) 3_556 .
O6 C8 O5 127.3(14) . 3_556
O6 C8 C9 118.0(14) . .
C9P C8P C7P 119.3(15) . .
C8 C9 C10 106.3(11) . .
C11 C9 C8 113.4(13) . .
C11 C9 C10 108.5(13) . .
C11 C9 C12 109.8(13) . .
C12 C9 C8 109.4(13) . .
C12 C9 C10 109.4(13) . .
C10P C9P C8P 121.2(14) . .
C9P C10P C11P 120.6(14) . .
C12P C11P C10P 117.4(16) . .
C11P C12P C7P 123.5(14) . .
O7 C13 O8 124.7(14) . .
O7 C13 C14 117.6(15) . .
O8 C13 C14 117.7(14) . .
C14P C13P P3 120.8(11) . .
C14P C13P C18P 119.0(14) . .
C18P C13P P3 120.1(11) . .
C13 C14 C16 100.8(18) . .
C15 C14 C13 114.9(19) . .
C15 C14 C16 98(2) . .
C15 C14 C17 120(2) . .
C17 C14 C13 114.2(19) . .
C17 C14 C16 104(2) . .
C13P C14P C15P 118.3(15) . .
C16P C15P C14P 122.5(17) . .
C15P C16P C17P 118.8(17) . .
C18P C17P C16P 120.6(17) . .
O9 C18 Gd2 59.0(8) . .
O9 C18 C19 117.6(17) . .
O10 C18 Gd2 61.6(8) . .
O10 C18 O9 120.4(15) . .
O10 C18 C19 121.9(16) . .
C19 C18 Gd2 176.4(14) . .
C17P C18P C13P 120.7(16) . .
C20 C19 C18 110.3(17) . .
C20 C19 C21 107(2) . .
C20 C19 C22 115(2) . .
C21 C19 C18 105.8(17) . .
C22 C19 C18 108.5(19) . .
C22 C19 C21 110.6(19) . .
O11 C23 O12 124.9(13) . .
O11 C23 C24 118.8(12) . .
O12 C23 C24 116.3(13) . .
C25 C24 C23 109.4(12) . .
C26 C24 C23 106.2(12) . .
C26 C24 C25 109.4(15) . .
C27 C24 C23 109.6(13) . .
C27 C24 C25 110.6(14) . .
C27 C24 C26 111.6(13) . .
O13 C28 O14 122.7(13) . 3_556
O13 C28 C29 117.0(13) . .
O14 C28 C29 120.2(13) 3_556 .
C30 C29 C28 108.9(16) . .
C31 C29 C28 108.7(16) . .
C31 C29 C30 111(2) . .
C32 C29 C28 111.7(17) . .
C32 C29 C30 108.6(18) . .
C32 C29 C31 108.1(19) . .
O15 C33 O16 124.4(12) . .
O15 C33 C34 118.0(12) . .
O16 C33 C34 117.5(13) . .
C35 C34 C33 110.7(11) . .
C35 C34 C37 108.9(13) . .
C36 C34 C33 110.1(13) . .
C36 C34 C35 108.5(13) . .
C36 C34 C37 112.8(14) . .
C37 C34 C33 105.8(12) . .
O17 C38 O18 123.4(13) . .
O17 C38 C39 117.6(14) . .
O18 C38 C39 118.9(13) . .
C40 C39 C38 114.7(17) . .
C40 C39 C41 117(2) . .
C40 C39 C42 106.7(18) . .
C41 C39 C38 104.4(16) . .
C41 C39 C42 108.1(19) . .
C42 C39 C38 105.5(16) . .
N1 C43 C44 179(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 Gd3 3.8894(10) .
Gd1 Ni1 3.4971(17) .
Gd1 P1 3.114(4) .
Gd1 O1P 2.449(9) .
Gd1 O3P 2.502(9) .
Gd1 O4P 2.340(9) .
Gd1 O8 2.290(9) .
Gd1 O8P 2.369(7) 3_556
Gd1 O13 2.267(10) .
Gd1 O15 2.330(8) .
Gd2 Ni2 3.361(2) .
Gd2 O2P 2.470(9) .
Gd2 O6P 2.446(9) 3_556
Gd2 O7P 2.244(9) .
Gd2 O9 2.452(10) .
Gd2 O10 2.509(11) .
Gd2 O14 2.322(10) .
Gd2 O17 2.307(10) .
Gd2 N1 2.678(19) .
Gd2 C18 2.852(16) .
Gd3 Ni3 3.5089(17) .
Gd3 P2 3.123(4) .
Gd3 O3P 2.342(9) .
Gd3 O4P 2.493(9) .
Gd3 O5P 2.479(9) .
Gd3 O9P 2.353(8) .
Gd3 O11 2.276(9) .
Gd3 O16 2.336(9) .
Gd3 O18 2.267(10) .
Ni1 O1 2.135(9) .
Ni1 O1OH 1.993(9) 3_556
Ni1 O1P 2.084(9) .
Ni1 O3 2.000(9) .
Ni1 O7 2.028(10) .
Ni1 O8P 2.165(8) 3_556
Ni2 O1OH 1.993(9) 3_556
Ni2 O2P 2.177(9) .
Ni2 O4 2.009(9) .
Ni2 O5 2.016(9) .
Ni2 O6P 2.181(8) 3_556
Ni2 O9 2.147(11) .
Ni3 O1 2.184(10) 3_556
Ni3 O1OH 2.005(8) .
Ni3 O5P 2.091(9) .
Ni3 O6 1.995(10) .
Ni3 O9P 2.166(8) .
Ni3 O12 2.032(9) .
P1 O1P 1.541(10) .
P1 O2P 1.526(9) .
P1 O3P 1.547(9) .
P1 C1P 1.793(13) .
P2 O4P 1.540(9) .
P2 O5P 1.534(10) .
P2 O6P 1.534(8) .
P2 C7P 1.790(14) .
P3 O7P 1.522(9) .
P3 O8P 1.545(8) .
P3 O9P 1.555(8) .
P3 C13P 1.789(15) .
O1 Ni3 2.184(10) 3_556
O1 C1 1.286(18) .
O1OH Ni1 1.994(9) 3_556
O1OH Ni2 1.993(9) 3_556
O2 C1 1.35(2) .
O3 C3 1.26(2) .
O4 C3 1.28(2) .
O5 C8 1.299(18) 3_556
O6 C8 1.239(17) .
O6P Gd2 2.446(9) 3_556
O6P Ni2 2.181(8) 3_556
O7 C13 1.256(17) .
O8 C13 1.260(17) .
O8P Gd1 2.369(7) 3_556
O8P Ni1 2.165(8) 3_556
O9 C18 1.268(19) .
O10 C18 1.27(2) .
O11 C23 1.254(16) .
O12 C23 1.274(16) .
O13 C28 1.243(16) .
O14 C28 1.260(17) 3_556
O15 C33 1.261(16) .
O16 C33 1.266(16) .
O17 C38 1.267(16) .
O18 C38 1.267(17) .
N1 C43 1.18(3) .
C1 C2 1.43(2) .
C1P C2P 1.34(2) .
C1P C6P 1.38(2) .
C2P C3P 1.41(2) .
C3 C4 1.53(2) .
C3P C4P 1.36(2) .
C4 C5 1.57(3) .
C4 C6 1.53(3) .
C4 C7 1.53(3) .
C4P C5P 1.32(2) .
C5P C6P 1.39(2) .
C7P C8P 1.414(18) .
C7P C12P 1.39(2) .
C8 O5 1.299(18) 3_556
C8 C9 1.540(19) .
C8P C9P 1.40(2) .
C9 C10 1.564(19) .
C9 C11 1.53(2) .
C9 C12 1.53(2) .
C9P C10P 1.38(2) .
C10P C11P 1.41(2) .
C11P C12P 1.38(2) .
C13 C14 1.53(2) .
C13P C14P 1.394(19) .
C13P C18P 1.42(2) .
C14 C15 1.40(3) .
C14 C16 1.68(3) .
C14 C17 1.44(3) .
C14P C15P 1.41(2) .
C15P C16P 1.36(3) .
C16P C17P 1.40(2) .
C17P C18P 1.37(2) .
C18 C19 1.56(2) .
C19 C20 1.47(3) .
C19 C21 1.50(3) .
C19 C22 1.49(3) .
C23 C24 1.551(19) .
C24 C25 1.547(19) .
C24 C26 1.53(2) .
C24 C27 1.51(2) .
C28 O14 1.260(17) 3_556
C28 C29 1.52(2) .
C29 C30 1.52(3) .
C29 C31 1.49(3) .
C29 C32 1.47(3) .
C33 C34 1.555(17) .
C34 C35 1.52(2) .
C34 C36 1.51(2) .
C34 C37 1.55(2) .
C38 C39 1.53(2) .
C39 C40 1.44(3) .
C39 C41 1.46(3) .
C39 C42 1.52(3) .
C43 C44 1.523(18) .
