#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:23:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179479 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/76/4337625.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_4337625
loop_
_publ_author_name
'Pineda, Eufemio Moreno'
'Tuna, Floriana'
'Zheng, Yan-Zhen'
'Teat, Simon J.'
'Winpenny, Richard E. P.'
'Schnack, Jürgen'
'McInnes, Eric J. L.'
_publ_section_title
;
 Iron Lanthanide Phosphonate Clusters: {Fe6Ln6P6} Wells-Dawson-like
 Structures with D3d Symmetry.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3032
_journal_page_last               3038
_journal_paper_doi               10.1021/ic402839q
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         '1(C127 H240 Fe6 Gd6 O59 P6)'
_chemical_formula_sum            'C127 H240 Fe6 Gd6 O59 P6'
_chemical_formula_weight         4175.60
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2013-10-27
_audit_creation_method
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            24
_cell_length_a                   34.2470(4)
_cell_length_b                   34.2470(4)
_cell_length_c                   103.0464(12)
_cell_measurement_reflns_used    44748
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.2110
_cell_measurement_theta_min      1.7710
_cell_volume                     104667(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9469
_diffrn_measurement_details
;
  1 omega  -60.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000    0.0000    0.0000 175

  2 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000    0.0000 120

  3 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000  120.0000 120

  4 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000  240.0000 120
;
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0170350667
_diffrn_orient_matrix_UB_12      0.0047318667
_diffrn_orient_matrix_UB_13      0.0011251667
_diffrn_orient_matrix_UB_21      -0.0024357333
_diffrn_orient_matrix_UB_22      0.0015221333
_diffrn_orient_matrix_UB_23      -0.0065847667
_diffrn_orient_matrix_UB_31      -0.0156043333
_diffrn_orient_matrix_UB_32      -0.0226918667
_diffrn_orient_matrix_UB_33      -0.0002073667
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       128
_diffrn_reflns_limit_l_min       -128
_diffrn_reflns_number            313308
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         25.503
_diffrn_reflns_theta_min         1.628
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    2.643
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear ? brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       irregular
_exptl_crystal_F_000             50496
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.000
_refine_diff_density_min         -2.089
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1210
_refine_ls_number_reflns         23800
_refine_ls_number_restraints     265
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0993
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1914P)²+1013.3559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2927
_refine_ls_wR_factor_ref         0.3327
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15707
_reflns_number_total             23800
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic402839q_si_001.cif
_cod_data_source_block           Fe6Gd6P6_Hexyl
_cod_original_cell_volume        104667(3)
_cod_database_code               4337625
#BEGIN Tags that were not found in dictionaries:
_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.
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'y, x, -z+1/2'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'-y, -x, z-1/2'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
Gd1A Gd 0.47420(2) 0.58373(2) 0.50750(2) 0.0847(2) Uani 1 1 d . . . . .
Gd1B Gd 0.31312(2) 0.56265(2) 0.65592(2) 0.0734(2) Uani 1 1 d . . . . .
Gd2A Gd 0.58565(2) 0.60446(2) 0.48920(2) 0.0844(2) Uani 1 1 d . . . . .
Gd3A Gd 0.60365(2) 0.52573(2) 0.51398(2) 0.0849(2) Uani 1 1 d . . . . .
Fe1A Fe 0.47379(7) 0.55327(7) 0.54129(2) 0.0925(5) Uani 1 1 d . . . . .
Fe1B Fe 0.32124(8) 0.60592(6) 0.62341(2) 0.0898(5) Uani 1 1 d . . . . .
Fe2A Fe 0.44175(6) 0.44460(6) 0.54308(2) 0.0918(5) Uani 1 1 d . . . . .
Fe3A Fe 0.55021(5) 0.52123(7) 0.54499(2) 0.0865(5) Uani 1 1 d . . . . .
P1A P 0.60291(15) 0.51885(18) 0.47822(4) 0.1178(14) Uani 1 1 d . . . . .
P1B P 0.40941(13) 0.64771(15) 0.64192(3) 0.0990(11) Uani 1 1 d . . . . .
P2A P 0.51546(14) 0.42975(14) 0.52749(4) 0.1035(11) Uani 1 1 d . . . . .
P3A P 0.56784(16) 0.59968(15) 0.52445(4) 0.1120(13) Uani 1 1 d . . . . .
O1A O 0.4890(2) 0.5065(2) 0.54165(6) 0.0721(17) Uani 1 1 d . . . . .
O1B O 0.3333 0.6667 0.62477(9) 0.060(2) Uani 1 3 d S T P A .
O1PA O 0.4685(3) 0.4206(3) 0.53019(14) 0.136(5) Uani 1 1 d . . . . .
O1PB O 0.3626(3) 0.6110(3) 0.63780(9) 0.097(3) Uani 1 1 d . . . . .
O2A O 0.3926(5) 0.3806(4) 0.54600(13) 0.154(4) Uani 1 1 d . U . . .
O2B O 0.2571(6) 0.5840(7) 0.61398(17) 0.113(8) Uani 0.490(7) 1 d D . P A 2
O2PA O 0.5497(3) 0.4772(3) 0.53166(13) 0.117(4) Uani 1 1 d . . . . .
O2PB O 0.3989(6) 0.6254(6) 0.65622(13) 0.086(5) Uani 0.510(7) 1 d . . P A 1
O3A O 0.3635(8) 0.3529(8) 0.5266(2) 0.105(7) Uani 0.490(7) 1 d . U P A 2
O3B O 0.2613(6) 0.6453(6) 0.60683(17) 0.092(3) Uani 0.490(7) 1 d D U P A 2
O3PA O 0.4990(7) 0.4131(7) 0.51287(19) 0.112(7) Uani 0.490(7) 1 d . . P A 2
O3PB O 0.4241(7) 0.6708(7) 0.65584(14) 0.096(5) Uani 0.490(7) 1 d . . P A 2
O4A O 0.3802(7) 0.3435(7) 0.5271(2) 0.095(5) Uani 0.510(7) 1 d . U P A 1
O4B O 0.2875(8) 0.5936(7) 0.6071(2) 0.128(9) Uani 0.510(7) 1 d D . P A 1
O4PA O 0.5409(6) 0.4421(7) 0.51376(18) 0.112(7) Uani 0.510(7) 1 d . . P A 1
O5A O 0.4566(8) 0.4367(8) 0.5611(2) 0.110(7) Uani 0.490(7) 1 d . . P A 2
O5B O 0.2427(6) 0.6169(7) 0.61289(16) 0.092(3) Uani 0.510(7) 1 d D U P A 1
O5PA O 0.5768(3) 0.5648(3) 0.52977(13) 0.126(4) Uani 1 1 d . . . . .
O6A O 0.5302(10) 0.4665(11) 0.5574(2) 0.109(7) Uani 0.490(7) 1 d . . P A 2
O6B O 0.3159(8) 0.5186(8) 0.6396(2) 0.098(7) Uani 0.510(7) 1 d . . P A 1
O6PA O 0.5201(3) 0.5891(4) 0.52751(12) 0.123(4) Uani 1 1 d . . . . .
O7A O 0.4777(6) 0.4287(6) 0.55584(17) 0.087(5) Uani 0.510(7) 1 d . . P A 1
O7B O 0.2945(7) 0.5372(7) 0.62181(19) 0.089(5) Uani 0.510(7) 1 d . . P A 1
O7PA O 0.5877(7) 0.5954(7) 0.51133(17) 0.112(6) Uani 0.510(7) 1 d . . P A 1
O8A O 0.5398(7) 0.4932(7) 0.5620(2) 0.094(6) Uani 0.510(7) 1 d . . P A 1
O8B O 0.3226(8) 0.5471(6) 0.6199(2) 0.094(6) Uani 0.490(7) 1 d . . P A 2
O8PA O 0.5561(6) 0.6055(11) 0.50960(18) 0.153(12) Uani 0.490(7) 1 d . . P A 2
O9A O 0.5598(7) 0.5561(8) 0.5610(2) 0.106(6) Uani 0.510(7) 1 d . . P A 1
O9B O 0.2899(7) 0.5100(7) 0.6411(2) 0.085(5) Uani 0.490(7) 1 d . . P A 2
O9PA O 0.5961(12) 0.4999(9) 0.4931(2) 0.154(11) Uani 0.490(7) 1 d . . P A 2
O10A O 0.5282(11) 0.5967(7) 0.5527(2) 0.118(8) Uani 0.510(7) 1 d . . P A 1
O10B O 0.3533(5) 0.5264(4) 0.66238(14) 0.140(4) Uani 1 1 d . U . . .
O10P O 0.6090(8) 0.5428(7) 0.49179(16) 0.116(7) Uani 0.510(7) 1 d . . P A 1
O11A O 0.5644(5) 0.5795(7) 0.55496(19) 0.078(4) Uani 0.490(7) 1 d . . P A 2
O11B O 0.4111(5) 0.5764(5) 0.67386(16) 0.169(5) Uani 1 1 d . U . . .
O11P O 0.5682(3) 0.4714(4) 0.47438(12) 0.134(4) Uani 1 1 d . . . . .
O12A O 0.5001(7) 0.5790(7) 0.55837(18) 0.086(5) Uani 0.490(7) 1 d . . P A 2
O12B O 0.3461(7) 0.6354(6) 0.66645(19) 0.099(5) Uani 0.5 1 d . . P A .
O12P O 0.5931(3) 0.5535(3) 0.47262(11) 0.119(3) Uani 1 1 d . . . . .
O13A O 0.3992(7) 0.4661(8) 0.5521(2) 0.105(5) Uani 0.490(7) 1 d . . P A 2
O14A O 0.4388(8) 0.5372(9) 0.55717(18) 0.105(5) Uani 0.490(7) 1 d . . P A 2
O15A O 0.4138(7) 0.5158(8) 0.5517(2) 0.105(5) Uani 0.510(7) 1 d . . P A 1
O16A O 0.4122(7) 0.4513(8) 0.55855(19) 0.105(5) Uani 0.510(7) 1 d . . P A 1
O17A O 0.4572(6) 0.6018(5) 0.54138(12) 0.163(6) Uani 1 1 d . . . . .
O18A O 0.4702(12) 0.6346(8) 0.5229(3) 0.141(13) Uani 0.510(7) 1 d . . P A 1
O19A O 0.4464(10) 0.6130(9) 0.5209(2) 0.107(7) Uani 0.490(7) 1 d . . P A 2
O20A O 0.6475(4) 0.5373(5) 0.53179(14) 0.147(5) Uani 1 1 d . . . . .
O21A O 0.6134(4) 0.5393(5) 0.54948(14) 0.153(4) Uani 1 1 d . U . . .
O22A O 0.6689(4) 0.5916(5) 0.50965(13) 0.143(4) Uani 1 1 d . U . . .
O23A O 0.6600(5) 0.6366(5) 0.49586(17) 0.165(3) Uani 1 1 d . U . . .
O24A O 0.5174(5) 0.6585(5) 0.50109(16) 0.165(3) Uani 1 1 d . U . . .
O25A O 0.5806(5) 0.6694(5) 0.49107(16) 0.165(3) Uani 1 1 d . U . . .
O26A O 0.4082(5) 0.5790(5) 0.50077(16) 0.165(3) Uani 1 1 d . U . . .
O27A O 0.3654(6) 0.5197(6) 0.48789(18) 0.177(6) Uani 1 1 d . U . . .
O28A O 0.4845(6) 0.4514(7) 0.5012(2) 0.107(6) Uani 0.5 1 d . . P . .
O29A O 0.5329(7) 0.4885(8) 0.5008(3) 0.123(7) Uani 0.5 1 d . . P A .
O30A O 0.5502(8) 0.5347(8) 0.50078(18) 0.110(6) Uani 0.5 1 d . . P A .
O86 O 0.2767(3) 0.5833(3) 0.63839(12) 0.119(4) Uani 1 1 d . . . . .
C1A C 0.4038(6) 0.4879(9) 0.55931(15) 0.130(7) Uani 1 1 d . . . . .
C1B C 0.2586(6) 0.6060(6) 0.60424(15) 0.135(8) Uani 1 1 d D . . . .
C1C C 0.3361(8) 0.3063(7) 0.5461(3) 0.171(9) Uani 1 1 d . . . . .
C1PA C 0.5198(8) 0.3882(7) 0.5348(2) 0.156(8) Uani 1 1 d D . . . .
H1PA H 0.4992 0.3794 0.5421 0.187 Uiso 1 1 calc R U . . .
H1PB H 0.5060 0.3632 0.5287 0.187 Uiso 1 1 calc R U . . .
C1PB C 0.4528(5) 0.6387(4) 0.63595(17) 0.104(4) Uani 1 1 d . . . . .
H1PC H 0.4669 0.6584 0.6286 0.124 Uiso 1 1 calc R U . . .
H1PD H 0.4756 0.6473 0.6426 0.124 Uiso 1 1 calc R U . . .
C2PB C 0.4375(7) 0.5910(6) 0.63188(19) 0.135(6) Uani 1 1 d . . . . .
H2PC H 0.4157 0.5827 0.6249 0.163 Uiso 1 1 calc R U . . .
H2PD H 0.4225 0.5711 0.6391 0.163 Uiso 1 1 calc R U . . .
C3PB C 0.4767(5) 0.5843(5) 0.6272(2) 0.120(5) Uani 1 1 d . . . . .
H3PC H 0.4933 0.6062 0.6205 0.144 Uiso 1 1 calc R U . . .
H3PD H 0.4971 0.5901 0.6344 0.144 Uiso 1 1 calc R U . . .
C4PB C 0.4618(11) 0.5383(11) 0.6221(4) 0.243(6) Uani 1 1 d D U . . .
H4PC H 0.4443 0.5337 0.6142 0.292 Uiso 1 1 calc R U . . .
H4PD H 0.4423 0.5161 0.6284 0.292 Uiso 1 1 calc R U . . .
C5PB C 0.5011(9) 0.5312(11) 0.6191(4) 0.243(6) Uani 1 1 d D . . . .
H5PC H 0.5172 0.5339 0.6271 0.292 Uiso 1 1 calc R U . . .
H5PD H 0.5216 0.5551 0.6133 0.292 Uiso 1 1 calc R U . . .
C6PB C 0.4879(16) 0.4859(15) 0.6128(6) 0.453(18) Uani 1 1 d D . . . .
H6PD H 0.4972 0.4905 0.6039 0.679 Uiso 1 1 calc R U . . .
H6PE H 0.4558 0.4667 0.6133 0.679 Uiso 1 1 calc R U . . .
H6PF H 0.5024 0.4721 0.6174 0.679 Uiso 1 1 calc R U . . .
C2A C 0.3743(5) 0.4792(7) 0.57148(14) 0.121(5) Uani 1 1 d . . . . .
C2B C 0.2319(7) 0.5816(7) 0.59230(18) 0.142(7) Uani 1 1 d . . . . .
C2PA C 0.5605(9) 0.3865(12) 0.5401(5) 0.340(11) Uani 1 1 d D U . . .
H2PA H 0.5757 0.4108 0.5463 0.408 Uiso 1 1 calc R U . . .
H2PB H 0.5813 0.3922 0.5330 0.408 Uiso 1 1 calc R U . . .
C3A C 0.3422(8) 0.4305(8) 0.5740(2) 0.185(10) Uani 1 1 d . . . . .
H3AA H 0.3202 0.4186 0.5672 0.278 Uiso 1 1 calc R U . . .
H3AB H 0.3272 0.4273 0.5821 0.278 Uiso 1 1 calc R U . . .
H3AC H 0.3584 0.4144 0.5743 0.278 Uiso 1 1 calc R U . . .
C3B C 0.2411(12) 0.5447(11) 0.5887(4) 0.269(5) Uani 1 1 d . . . . .
H3BA H 0.2724 0.5574 0.5866 0.403 Uiso 1 1 calc R U . . .
H3BB H 0.2229 0.5285 0.5814 0.403 Uiso 1 1 calc R U . . .
H3BC H 0.2339 0.5245 0.5960 0.403 Uiso 1 1 calc R U . . .
C3PA C 0.5503(10) 0.3423(12) 0.5467(5) 0.340(11) Uani 1 1 d D U . . .
H3PA H 0.5364 0.3178 0.5404 0.408 Uiso 1 1 calc R U . . .
H3PB H 0.5292 0.3359 0.5537 0.408 Uiso 1 1 calc R U . . .
C4A C 0.3456(9) 0.5030(10) 0.5685(2) 0.210(12) Uani 1 1 d . . . . .
H4AA H 0.3656 0.5348 0.5675 0.315 Uiso 1 1 calc R U . . .
H4AB H 0.3252 0.4976 0.5755 0.315 Uiso 1 1 calc R U . . .
H4AC H 0.3288 0.4909 0.5606 0.315 Uiso 1 1 calc R U . . .
C4B C 0.2419(12) 0.6145(11) 0.5824(4) 0.269(5) Uani 1 1 d . . . . .
H4BA H 0.2341 0.6363 0.5853 0.403 Uiso 1 1 calc R U . . .
H4BB H 0.2249 0.5999 0.5747 0.403 Uiso 1 1 calc R U . . .
H4BC H 0.2735 0.6295 0.5804 0.403 Uiso 1 1 calc R U . . .
C5A C 0.4066(7) 0.5014(10) 0.58256(17) 0.214(14) Uani 1 1 d . . . . .
H5AA H 0.4280 0.4910 0.5828 0.322 Uiso 1 1 calc R U . . .
H5AB H 0.3902 0.4938 0.5906 0.322 Uiso 1 1 calc R U . . .
H5AC H 0.4223 0.5335 0.5814 0.322 Uiso 1 1 calc R U . . .
C5B C 0.1860(12) 0.5653(11) 0.5937(4) 0.269(5) Uani 1 1 d . . . . .
H5BA H 0.1748 0.5453 0.6010 0.403 Uiso 1 1 calc R U . . .
H5BB H 0.1706 0.5492 0.5860 0.403 Uiso 1 1 calc R U . . .
H5BC H 0.1807 0.5900 0.5950 0.403 Uiso 1 1 calc R U . . .
C6 C 0.3673(12) 0.2921(11) 0.5522(4) 0.269(5) Uani 1 1 d . . . . .
H6A H 0.3838 0.2871 0.5455 0.403 Uiso 1 1 calc R U . . .
H6B H 0.3499 0.2648 0.5570 0.403 Uiso 1 1 calc R U . . .
H6C H 0.3881 0.3155 0.5579 0.403 Uiso 1 1 calc R U . . .
C6A C 0.5024(8) 0.4494(6) 0.56379(17) 0.115(5) Uani 1 1 d . . . . .
C6B C 0.2983(7) 0.5089(5) 0.62812(17) 0.124(6) Uani 1 1 d . . . . .
C7A C 0.5050(6) 0.4310(6) 0.57722(15) 0.118(5) Uani 1 1 d D U . . .
C7B C 0.2844(5) 0.4668(5) 0.62164(14) 0.099(4) Uani 1 1 d . . . . .
C7PA C 0.6048(5) 0.6549(6) 0.53007(18) 0.134(6) Uani 1 1 d D . . . .
H7PA H 0.6100 0.6747 0.5227 0.161 Uiso 1 1 calc R U . . .
H7PB H 0.5878 0.6614 0.5364 0.161 Uiso 1 1 calc R U . . .
C8PA C 0.6440(12) 0.6683(12) 0.5353(5) 0.340(11) Uani 1 1 d D U . . .
H8PA H 0.6635 0.6654 0.5290 0.408 Uiso 1 1 calc R U . . .
H8PB H 0.6406 0.6491 0.5426 0.408 Uiso 1 1 calc R U . . .
C9PA C 0.6693(12) 0.7246(12) 0.5405(5) 0.340(11) Uani 1 1 d D U . . .
H9PA H 0.6514 0.7293 0.5470 0.408 Uiso 1 1 calc R U . . .
H9PB H 0.6768 0.7457 0.5334 0.408 Uiso 1 1 calc R U . . .
C10P C 0.7180(9) 0.7256(9) 0.5474(3) 0.243(6) Uani 1 1 d D . . . .
H10A H 0.7102 0.7051 0.5547 0.292 Uiso 1 1 calc R U . . .
H10B H 0.7345 0.7189 0.5410 0.292 Uiso 1 1 calc R U . . .
C11P C 0.7442(9) 0.7756(9) 0.5517(3) 0.243(6) Uani 1 1 d D . . . .
H11A H 0.7741 0.7828 0.5544 0.292 Uiso 1 1 calc R U . . .
H11B H 0.7476 0.7945 0.5443 0.292 Uiso 1 1 calc R U . . .
C12P C 0.7217(18) 0.7875(15) 0.5628(5) 0.453(18) Uani 1 1 d D . . . .
H12A H 0.6966 0.7894 0.5595 0.679 Uiso 1 1 calc R U . . .
H12B H 0.7432 0.8159 0.5666 0.679 Uiso 1 1 calc R U . . .
H12C H 0.7113 0.7645 0.5694 0.679 Uiso 1 1 calc R U . . .
C8 C 0.3684(6) 0.3471(6) 0.53863(16) 0.135(7) Uani 1 1 d . . . . .
C8A C 0.5259(13) 0.4022(11) 0.5757(4) 0.295(18) Uani 1 1 d D U . . .
H8AA H 0.5095 0.3794 0.5693 0.442 Uiso 1 1 calc R U . . .
H8AB H 0.5249 0.3881 0.5839 0.442 Uiso 1 1 calc R U . . .
H8AC H 0.5567 0.4205 0.5730 0.442 Uiso 1 1 calc R U . . .
C8B C 0.2783(8) 0.4298(5) 0.6320(2) 0.159(8) Uani 1 1 d . . . . .
H8BA H 0.3063 0.4394 0.6365 0.238 Uiso 1 1 calc R U . . .
H8BB H 0.2691 0.4017 0.6277 0.238 Uiso 1 1 calc R U . . .
H8BC H 0.2556 0.4259 0.6382 0.238 Uiso 1 1 calc R U . . .
C9A C 0.4604(10) 0.3963(10) 0.5814(3) 0.222(12) Uani 1 1 d . U . . .
H9AA H 0.4407 0.4087 0.5817 0.333 Uiso 1 1 calc R U . . .
H9AB H 0.4624 0.3857 0.5898 0.333 Uiso 1 1 calc R U . . .
H9AC H 0.4487 0.3717 0.5753 0.333 Uiso 1 1 calc R U . . .
C9B C 0.3199(8) 0.4712(8) 0.6121(2) 0.186(9) Uani 1 1 d . U . . .
H9BA H 0.3246 0.4935 0.6057 0.279 Uiso 1 1 calc R U . . .
H9BB H 0.3101 0.4427 0.6080 0.279 Uiso 1 1 calc R U . . .
H9BC H 0.3477 0.4803 0.6167 0.279 Uiso 1 1 calc R U . . .
C10A C 0.5277(10) 0.4682(8) 0.5867(2) 0.216(11) Uani 1 1 d D U . . .
H10C H 0.5567 0.4902 0.5834 0.324 Uiso 1 1 calc R U . . .
H10D H 0.5316 0.4565 0.5948 0.324 Uiso 1 1 calc R U . . .
H10E H 0.5097 0.4821 0.5881 0.324 Uiso 1 1 calc R U . . .
C10B C 0.2419(9) 0.4528(9) 0.6150(3) 0.209(11) Uani 1 1 d . U . . .
H10F H 0.2203 0.4518 0.6212 0.314 Uiso 1 1 calc R U . . .
H10G H 0.2309 0.4234 0.6113 0.314 Uiso 1 1 calc R U . . .
H10H H 0.2464 0.4740 0.6083 0.314 Uiso 1 1 calc R U . . .
C11A C 0.5451(8) 0.5901(5) 0.56110(16) 0.125(7) Uani 1 1 d . . . . .
C11B C 0.3873(6) 0.5394(4) 0.66752(13) 0.096(4) Uani 1 1 d . . . . .
C12A C 0.5647(6) 0.6201(5) 0.57337(12) 0.113(5) Uani 1 1 d . . . . .
C12B C 0.4066(5) 0.5110(6) 0.66822(14) 0.111(5) Uani 1 1 d . . . . .
C13A C 0.6099(8) 0.6322(11) 0.5750(3) 0.26(2) Uani 1 1 d . . . . .
H13A H 0.6124 0.6055 0.5752 0.383 Uiso 1 1 calc R U . . .
H13B H 0.6210 0.6483 0.5830 0.383 Uiso 1 1 calc R U . . .
H13C H 0.6273 0.6510 0.5679 0.383 Uiso 1 1 calc R U . . .
C13B C 0.3992(9) 0.4933(8) 0.6812(2) 0.177(9) Uani 1 1 d . . . . .
H13F H 0.4132 0.5177 0.6873 0.265 Uiso 1 1 calc R U . . .
H13G H 0.4120 0.4741 0.6821 0.265 Uiso 1 1 calc R U . . .
H13H H 0.3674 0.4762 0.6829 0.265 Uiso 1 1 calc R U . . .
C13P C 0.6569(5) 0.5284(6) 0.4734(2) 0.146(7) Uani 1 1 d D . . . .
H13D H 0.6686 0.5188 0.4805 0.175 Uiso 1 1 calc R U . . .
H13E H 0.6520 0.5079 0.4662 0.175 Uiso 1 1 calc R U . . .
C14P C 0.6894(10) 0.5683(9) 0.4698(3) 0.202(11) Uani 1 1 d D . . . .
H14A H 0.6968 0.5894 0.4769 0.242 Uiso 1 1 calc R U . . .
H14B H 0.6793 0.5789 0.4625 0.242 Uiso 1 1 calc R U . . .
C15P C 0.7376(9) 0.5662(10) 0.4653(4) 0.260(17) Uani 1 1 d D . . . .
H15A H 0.7317 0.5447 0.4584 0.311 Uiso 1 1 calc R U . . .
H15B H 0.7518 0.5604 0.4725 0.311 Uiso 1 1 calc R U . . .
C16P C 0.7688(9) 0.6233(10) 0.4598(3) 0.243(6) Uani 1 1 d D . . . .
H16A H 0.7550 0.6286 0.4522 0.292 Uiso 1 1 calc R U . . .
H16B H 0.7728 0.6446 0.4666 0.292 Uiso 1 1 calc R U . . .
C17P C 0.8135(8) 0.6247(10) 0.4563(3) 0.243(6) Uani 1 1 d D . . . .
H17A H 0.8371 0.6559 0.4553 0.292 Uiso 1 1 calc R U . . .
H17B H 0.8220 0.6121 0.4635 0.292 Uiso 1 1 calc R U . . .
C18P C 0.8107(16) 0.5985(18) 0.4437(4) 0.453(18) Uani 1 1 d D . . . .
H18A H 0.8151 0.6172 0.4363 0.679 Uiso 1 1 calc R U . . .
H18B H 0.7816 0.5718 0.4432 0.679 Uiso 1 1 calc R U . . .
H18C H 0.8337 0.5903 0.4439 0.679 Uiso 1 1 calc R U . . .
C14A C 0.5325(8) 0.5948(8) 0.5840(2) 0.193(10) Uani 1 1 d . U . . .
H14C H 0.5036 0.5913 0.5820 0.289 Uiso 1 1 calc R U . . .
H14D H 0.5434 0.6112 0.5920 0.289 Uiso 1 1 calc R U . . .
H14E H 0.5298 0.5656 0.5849 0.289 Uiso 1 1 calc R U . . .
C14B C 0.4582(8) 0.5497(12) 0.6677(3) 0.232(15) Uani 1 1 d . . . . .
H14F H 0.4642 0.5657 0.6596 0.348 Uiso 1 1 calc R U . . .
H14G H 0.4771 0.5364 0.6684 0.348 Uiso 1 1 calc R U . . .
H14H H 0.4645 0.5703 0.6748 0.348 Uiso 1 1 calc R U . . .
C15A C 0.5616(11) 0.6604(8) 0.5720(3) 0.229(15) Uani 1 1 d . . . . .
H15C H 0.5783 0.6769 0.5645 0.344 Uiso 1 1 calc R U . . .
H15D H 0.5737 0.6789 0.5796 0.344 Uiso 1 1 calc R U . . .
H15E H 0.5305 0.6523 0.5710 0.344 Uiso 1 1 calc R U . . .
C15B C 0.3940(8) 0.4802(9) 0.6570(2) 0.169(9) Uani 1 1 d . . . . .
H15F H 0.3618 0.4611 0.6567 0.254 Uiso 1 1 calc R U . . .
H15G H 0.4079 0.4619 0.6578 0.254 Uiso 1 1 calc R U . . .
H15H H 0.4041 0.4975 0.6491 0.254 Uiso 1 1 calc R U . . .
C16A C 0.6488(5) 0.5413(7) 0.54359(18) 0.128(6) Uani 1 1 d . . . . .
C17A C 0.6875(6) 0.5537(9) 0.5512(2) 0.154(8) Uani 1 1 d . . . . .
C18 C 0.3081(12) 0.2653(10) 0.5365(4) 0.269(5) Uani 1 1 d . . . . .
H18D H 0.3284 0.2624 0.5306 0.403 Uiso 1 1 calc R U . . .
H18E H 0.2874 0.2707 0.5316 0.403 Uiso 1 1 calc R U . . .
H18F H 0.2916 0.2379 0.5414 0.403 Uiso 1 1 calc R U . . .
C18A C 0.6702(10) 0.5159(10) 0.5618(3) 0.220(12) Uani 1 1 d . U . . .
H18G H 0.6454 0.5150 0.5664 0.330 Uiso 1 1 calc R U . . .
H18H H 0.6942 0.5222 0.5677 0.330 Uiso 1 1 calc R U . . .
H18I H 0.6605 0.4873 0.5576 0.330 Uiso 1 1 calc R U . . .
C19A C 0.7040(8) 0.5977(10) 0.5579(3) 0.227(16) Uani 1 1 d . . . . .
H19A H 0.7131 0.6212 0.5515 0.340 Uiso 1 1 calc R U . . .
H19B H 0.7293 0.6038 0.5633 0.340 Uiso 1 1 calc R U . . .
H19C H 0.6803 0.5966 0.5631 0.340 Uiso 1 1 calc R U . . .
C20A C 0.7251(6) 0.5542(11) 0.54393(19) 0.208(14) Uani 1 1 d . . . . .
H20A H 0.7154 0.5248 0.5405 0.312 Uiso 1 1 calc R U . . .
H20B H 0.7502 0.5627 0.5497 0.312 Uiso 1 1 calc R U . . .
H20C H 0.7340 0.5756 0.5370 0.312 Uiso 1 1 calc R U . . .
C21A C 0.4559(11) 0.6281(8) 0.53397(18) 0.171(10) Uani 1 1 d . . . . .
C22A C 0.4342(13) 0.6542(11) 0.53863(17) 0.189(12) Uani 1 1 d . . . . .
C23A C 0.4714(12) 0.6873(10) 0.5485(3) 0.218(13) Uani 1 1 d . . . . .
H23A H 0.4753 0.6701 0.5553 0.327 Uiso 1 1 calc R U . . .
H23B H 0.4621 0.7070 0.5523 0.327 Uiso 1 1 calc R U . . .
H23C H 0.4995 0.7050 0.5440 0.327 Uiso 1 1 calc R U . . .
C24 C 0.3022(12) 0.3190(11) 0.5529(4) 0.269(5) Uani 1 1 d . . . . .
H24A H 0.2811 0.2942 0.5581 0.403 Uiso 1 1 calc R U . . .
H24B H 0.2861 0.3254 0.5463 0.403 Uiso 1 1 calc R U . . .
H24C H 0.3188 0.3452 0.5582 0.403 Uiso 1 1 calc R U . . .
C24A C 0.3939(12) 0.6334(14) 0.5443(3) 0.26(2) Uani 1 1 d . . . . .
H24D H 0.3726 0.6100 0.5387 0.395 Uiso 1 1 calc R U . . .
H24E H 0.3842 0.6548 0.5460 0.395 Uiso 1 1 calc R U . . .
H24F H 0.3959 0.6203 0.5524 0.395 Uiso 1 1 calc R U . . .
C25A C 0.4405(12) 0.6911(10) 0.5273(4) 0.251(15) Uani 1 1 d . U . . .
H25A H 0.4720 0.7117 0.5260 0.377 Uiso 1 1 calc R U . . .
H25B H 0.4260 0.7075 0.5301 0.377 Uiso 1 1 calc R U . . .
H25C H 0.4271 0.6755 0.5194 0.377 Uiso 1 1 calc R U . . .
C26A C 0.6806(6) 0.6260(7) 0.50268(13) 0.118(5) Uani 1 1 d . . . . .
C27A C 0.7302(7) 0.6575(7) 0.50308(18) 0.137(6) Uani 1 1 d D . . . .
C28A C 0.7417(12) 0.6883(11) 0.5146(3) 0.269(17) Uani 1 1 d D U . . .
H28A H 0.7262 0.7051 0.5138 0.404 Uiso 1 1 calc R U . . .
H28B H 0.7736 0.7088 0.5148 0.404 Uiso 1 1 calc R U . . .
H28C H 0.7325 0.6708 0.5224 0.404 Uiso 1 1 calc R U . . .
C29A C 0.7484(8) 0.6832(9) 0.4910(2) 0.185(9) Uani 1 1 d D U . . .
H29A H 0.7428 0.6626 0.4839 0.278 Uiso 1 1 calc R U . . .
H29B H 0.7802 0.7032 0.4918 0.278 Uiso 1 1 calc R U . . .
H29C H 0.7338 0.7004 0.4892 0.278 Uiso 1 1 calc R U . . .
C30A C 0.7476(12) 0.6258(11) 0.5060(4) 0.292(19) Uani 1 1 d D U . . .
H30A H 0.7355 0.6111 0.5141 0.438 Uiso 1 1 calc R U . . .
H30B H 0.7799 0.6425 0.5064 0.438 Uiso 1 1 calc R U . . .
H30C H 0.7383 0.6037 0.4992 0.438 Uiso 1 1 calc R U . . .
C31A C 0.5553(6) 0.6804(6) 0.4968(2) 0.132(6) Uani 1 1 d . . . . .
C32A C 0.5735(7) 0.7290(7) 0.4952(2) 0.154(8) Uani 1 1 d D . . . .
C33A C 0.5564(11) 0.7475(10) 0.5054(3) 0.269(5) Uani 1 1 d D . . . .
H33A H 0.5242 0.7339 0.5046 0.403 Uiso 1 1 calc R U . . .
H33B H 0.5700 0.7796 0.5043 0.403 Uiso 1 1 calc R U . . .
H33C H 0.5638 0.7411 0.5138 0.403 Uiso 1 1 calc R U . . .
C34A C 0.5660(11) 0.7372(11) 0.4814(3) 0.269(5) Uani 1 1 d D . . . .
H34A H 0.5803 0.7259 0.4757 0.403 Uiso 1 1 calc R U . . .
H34B H 0.5786 0.7690 0.4800 0.403 Uiso 1 1 calc R U . . .
H34C H 0.5342 0.7220 0.4796 0.403 Uiso 1 1 calc R U . . .
C35A C 0.6231(8) 0.7450(10) 0.4974(3) 0.269(5) Uani 1 1 d D . . . .
H35A H 0.6271 0.7367 0.5059 0.403 Uiso 1 1 calc R U . . .
H35B H 0.6403 0.7772 0.4965 0.403 Uiso 1 1 calc R U . . .
H35C H 0.6331 0.7313 0.4911 0.403 Uiso 1 1 calc R U . . .
C36A C 0.3750(6) 0.5541(7) 0.49367(17) 0.121(6) Uani 1 1 d . . . . .
C37A C 0.3437(8) 0.5721(7) 0.4912(2) 0.146(7) Uani 1 1 d . . . . .
C38A C 0.3212(13) 0.5674(11) 0.5024(4) 0.269(5) Uani 1 1 d . . . . .
H38A H 0.3035 0.5359 0.5046 0.403 Uiso 1 1 calc R U . . .
H38B H 0.3017 0.5798 0.5014 0.403 Uiso 1 1 calc R U . . .
H38C H 0.3424 0.5830 0.5093 0.403 Uiso 1 1 calc R U . . .
C39A C 0.3156(12) 0.5556(11) 0.4823(4) 0.269(5) Uani 1 1 d . . . . .
H39A H 0.3310 0.5614 0.4741 0.403 Uiso 1 1 calc R U . . .
H39B H 0.2968 0.5690 0.4823 0.403 Uiso 1 1 calc R U . . .
H39C H 0.2974 0.5236 0.4835 0.403 Uiso 1 1 calc R U . . .
C40A C 0.3803(12) 0.6222(11) 0.4892(3) 0.269(5) Uani 1 1 d . . . . .
H40A H 0.3977 0.6336 0.4970 0.403 Uiso 1 1 calc R U . . .
H40B H 0.3662 0.6395 0.4871 0.403 Uiso 1 1 calc R U . . .
H40C H 0.3999 0.6244 0.4822 0.403 Uiso 1 1 calc R U . . .
C41A C 0.5000 0.5000 0.5000 0.142(10) Uani 1 2 d S . P A .
C6PA C 0.5331(14) 0.2759(16) 0.5638(5) 0.453(18) Uani 1 1 d D U . . .
H6PA H 0.5179 0.2541 0.5570 0.679 Uiso 1 1 calc R U . . .
H6PB H 0.5203 0.2951 0.5645 0.679 Uiso 1 1 calc R U . . .
H6PC H 0.5298 0.2606 0.5719 0.679 Uiso 1 1 calc R U . . .
C4PA C 0.5937(10) 0.3452(13) 0.5520(4) 0.340(11) Uani 1 1 d D U . . .
H4PA H 0.6128 0.3467 0.5448 0.408 Uiso 1 1 calc R U . . .
H4PB H 0.6102 0.3726 0.5571 0.408 Uiso 1 1 calc R U . . .
C5PA C 0.5827(12) 0.3041(14) 0.5605(4) 0.340(11) Uani 1 1 d D U . . .
H5PA H 0.5921 0.2853 0.5560 0.408 Uiso 1 1 calc R U . . .
H5PB H 0.5999 0.3144 0.5685 0.408 Uiso 1 1 calc R U . . .
C5 C 0.3333 0.6667 0.6667 0.114(12) Uani 1 6 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 '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'
Fe Fe 0.3520 0.8020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd 0.0870 4.0500 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0990 0.0910 '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
O3PA Gd1A O6PA 121.7(6) 19_666 .
O3PA Gd1A O8PA 72.7(7) 19_666 .
O3PA Gd1A O9PA 99.0(7) 19_666 19_666
O3PA Gd1A O11P 141.6(6) 19_666 19_666
O3PA Gd1A O24A 70.4(6) 19_666 .
O3PA Gd1A O26A 94.8(7) 19_666 .
O3PA Gd1A O28A 50.6(8) 19_666 19_666
O3PA Gd1A O29A 64.6(8) 19_666 19_666
O4PA Gd1A O6PA 143.6(6) 19_666 .
O4PA Gd1A O11P 118.4(6) 19_666 19_666
O4PA Gd1A O18A 144.5(9) 19_666 .
O4PA Gd1A O24A 92.8(7) 19_666 .
O4PA Gd1A O28A 62.6(7) 19_666 19_666
O4PA Gd1A O29A 53.9(9) 19_666 19_666
O6PA Gd1A O9PA 106.8(6) . 19_666
O8PA Gd1A O6PA 49.8(5) . .
O8PA Gd1A O9PA 126.3(10) . 19_666
O8PA Gd1A O11P 107.2(5) . 19_666
O11P Gd1A O6PA 63.9(3) 19_666 .
O11P Gd1A O9PA 48.9(5) 19_666 19_666
O18A Gd1A O6PA 70.7(8) . .
O18A Gd1A O11P 80.5(8) . 19_666
O18A Gd1A O28A 148.7(9) . 19_666
O18A Gd1A O29A 157.4(10) . 19_666
O19A Gd1A O3PA 145.1(9) . 19_666
O19A Gd1A O6PA 81.3(8) . .
O19A Gd1A O8PA 119.0(11) . .
O19A Gd1A O9PA 98.1(10) . 19_666
O19A Gd1A O11P 70.0(7) . 19_666
O19A Gd1A O24A 81.8(8) . .
O19A Gd1A O26A 65.3(9) . .
O19A Gd1A O28A 162.1(9) . 19_666
O19A Gd1A O29A 144.8(9) . 19_666
O24A Gd1A O6PA 97.0(5) . .
O24A Gd1A O8PA 72.4(8) . .
O24A Gd1A O9PA 156.0(7) . 19_666
O24A Gd1A O11P 147.5(5) . 19_666
O24A Gd1A O18A 68.0(9) . .
O24A Gd1A O28A 103.5(6) . 19_666
O24A Gd1A O29A 133.2(7) . 19_666
O26A Gd1A O4PA 70.4(6) . 19_666
O26A Gd1A O6PA 143.4(5) . .
O26A Gd1A O8PA 163.2(6) . .
O26A Gd1A O9PA 65.7(8) . 19_666
O26A Gd1A O11P 89.6(4) . 19_666
O26A Gd1A O18A 80.8(9) . .
O26A Gd1A O24A 93.0(5) . .
O26A Gd1A O28A 130.5(6) . 19_666
O26A Gd1A O29A 102.8(7) . 19_666
O28A Gd1A O6PA 81.0(6) 19_666 .
O28A Gd1A O8PA 49.1(9) 19_666 .
O28A Gd1A O9PA 84.1(8) 19_666 19_666
O28A Gd1A O11P 99.2(6) 19_666 19_666
O28A Gd1A O29A 35.3(7) 19_666 19_666
O29A Gd1A O6PA 95.6(7) 19_666 .
O29A Gd1A O8PA 82.3(10) 19_666 .
O29A Gd1A O9PA 49.0(8) 19_666 19_666
O29A Gd1A O11P 77.2(7) 19_666 19_666
O1PB Gd1B O2PB 50.2(4) . .
O1PB Gd1B O3PB 104.5(4) . 4_565
O1PB Gd1B O12B 97.0(5) . 26_456
O2PB Gd1B O1PB 146.4(5) 26_456 .
O2PB Gd1B O2PB 102.9(6) 26_456 .
O2PB Gd1B O6B 142.0(7) 26_456 .
O2PB Gd1B O10B 87.9(6) 26_456 .
O2PB Gd1B O11B 69.9(6) 26_456 26_456
O2PB Gd1B O12B 55.7(6) 26_456 26_456
O2PB Gd1B O12B 65.8(7) 26_456 .
O2PB Gd1B O86 120.9(5) 26_456 .
O3PB Gd1B O1PB 120.1(6) 26_456 .
O3PB Gd1B O3PB 101.2(7) 26_456 4_565
O3PB Gd1B O10B 68.9(6) 26_456 .
O3PB Gd1B O12B 63.2(7) 26_456 26_456
O3PB Gd1B O12B 52.4(7) 26_456 .
O3PB Gd1B O86 141.3(5) 26_456 .
O6B Gd1B O1PB 69.7(6) . .
O6B Gd1B O2PB 98.6(7) . .
O6B Gd1B O10B 68.5(7) . .
O6B Gd1B O11B 81.8(7) . 26_456
O6B Gd1B O12B 148.8(8) . .
O6B Gd1B O12B 159.0(7) . 26_456
O6B Gd1B O86 81.2(6) . .
O9B Gd1B O1PB 82.6(7) . .
O9B Gd1B O3PB 144.0(7) . 26_456
O9B Gd1B O3PB 99.0(7) . 4_565
O9B Gd1B O10B 80.3(6) . .
O9B Gd1B O11B 63.6(7) . 26_456
O9B Gd1B O12B 162.3(8) . .
O9B Gd1B O12B 147.1(7) . 26_456
O9B Gd1B O86 72.5(6) . .
O10B Gd1B O1PB 100.3(4) . .
O10B Gd1B O2PB 73.8(5) . .
O10B Gd1B O3PB 155.0(5) . 4_565
O10B Gd1B O12B 131.5(6) . 26_456
O10B Gd1B O12B 108.7(6) . .
O10B Gd1B O86 149.2(4) . .
O11B Gd1B O1PB 140.9(5) 26_456 .
O11B Gd1B O2PB 165.7(5) 26_456 .
O11B Gd1B O3PB 99.1(7) 26_456 26_456
O11B Gd1B O3PB 64.9(6) 26_456 4_565
O11B Gd1B O10B 93.3(5) 26_456 .
O11B Gd1B O12B 129.0(7) 26_456 .
O11B Gd1B O12B 101.1(6) 26_456 26_456
O11B Gd1B O86 87.5(4) 26_456 .
O12B Gd1B O1PB 80.8(6) . .
O12B Gd1B O2PB 53.0(6) . .
O12B Gd1B O2PB 83.7(6) 26_456 .
O12B Gd1B O3PB 79.4(7) . 4_565
O12B Gd1B O3PB 49.0(6) 26_456 4_565
O12B Gd1B O12B 31.4(6) . 26_456
O12B Gd1B O86 94.3(5) . .
O86 Gd1B O1PB 62.7(3) . .
O86 Gd1B O2PB 106.8(4) . .
O86 Gd1B O3PB 47.5(4) . 4_565
O86 Gd1B O12B 78.1(6) . 26_456
O1PA Gd2A O3PA 48.5(5) 19_666 19_666
O1PA Gd2A O10P 105.7(4) 19_666 .
O3A Gd2A O1PA 81.5(7) 19_666 19_666
O3A Gd2A O3PA 118.7(8) 19_666 19_666
O3A Gd2A O8PA 145.4(10) 19_666 .
O3A Gd2A O12P 69.9(6) 19_666 .
O3A Gd2A O23A 66.7(8) 19_666 .
O3A Gd2A O25A 81.1(7) 19_666 .
O3A Gd2A O28A 159.0(8) 19_666 19_666
O3A Gd2A O30A 146.6(8) 19_666 .
O4A Gd2A O1PA 72.1(6) 19_666 19_666
O4A Gd2A O7PA 142.1(7) 19_666 .
O4A Gd2A O10P 117.2(7) 19_666 .
O4A Gd2A O12P 81.6(6) 19_666 .
O4A Gd2A O23A 80.5(6) 19_666 .
O4A Gd2A O25A 64.6(7) 19_666 .
O4A Gd2A O28A 146.6(7) 19_666 19_666
O4A Gd2A O30A 161.4(7) 19_666 .
O7PA Gd2A O1PA 142.2(6) . 19_666
O7PA Gd2A O10P 75.4(7) . .
O7PA Gd2A O12P 123.5(7) . .
O7PA Gd2A O23A 70.8(7) . .
O7PA Gd2A O25A 93.9(7) . .
O7PA Gd2A O28A 64.7(7) . 19_666
O7PA Gd2A O30A 53.6(8) . .
O8PA Gd2A O1PA 117.3(5) . 19_666
O8PA Gd2A O3PA 69.2(6) . 19_666
O8PA Gd2A O12P 143.7(9) . .
O8PA Gd2A O28A 51.4(9) . 19_666
O8PA Gd2A O30A 63.9(9) . .
O12P Gd2A O1PA 63.3(3) . 19_666
O12P Gd2A O3PA 105.2(4) . 19_666
O12P Gd2A O10P 48.7(4) . .
O23A Gd2A O1PA 146.0(5) . 19_666
O23A Gd2A O3PA 161.2(5) . 19_666
O23A Gd2A O8PA 96.2(6) . .
O23A Gd2A O10P 69.2(6) . .
O23A Gd2A O12P 93.5(4) . .
O23A Gd2A O25A 96.4(5) . .
O23A Gd2A O28A 132.6(6) . 19_666
O23A Gd2A O30A 102.4(7) . .
O25A Gd2A O1PA 89.9(5) . 19_666
O25A Gd2A O3PA 68.2(6) . 19_666
O25A Gd2A O8PA 70.8(8) . .
O25A Gd2A O10P 164.2(6) . .
O25A Gd2A O12P 142.5(5) . .
O25A Gd2A O28A 101.8(6) . 19_666
O25A Gd2A O30A 132.3(6) . .
O28A Gd2A O1PA 77.7(6) 19_666 19_666
O28A Gd2A O3PA 46.6(7) 19_666 19_666
O28A Gd2A O10P 84.4(7) 19_666 .
O28A Gd2A O12P 97.7(6) 19_666 .
O30A Gd2A O1PA 97.7(6) . 19_666
O30A Gd2A O3PA 82.2(8) . 19_666
O30A Gd2A O10P 49.4(7) . .
O30A Gd2A O12P 79.8(6) . .
O30A Gd2A O28A 36.4(7) . 19_666
O2PA Gd3A Gd2A 126.7(2) . .
O2PA Gd3A O4PA 49.4(4) . .
O2PA Gd3A O5PA 63.3(3) . .
O2PA Gd3A O7PA 104.4(4) . .
O4PA Gd3A Gd2A 114.9(5) . .
O4PA Gd3A O7PA 123.5(7) . .
O5PA Gd3A Gd2A 80.5(3) . .
O5PA Gd3A O4PA 105.6(4) . .
O5PA Gd3A O7PA 47.1(4) . .
O7PA Gd3A Gd2A 34.1(4) . .
O9PA Gd3A Gd2A 68.4(7) . .
O9PA Gd3A O2PA 121.1(8) . .
O9PA Gd3A O5PA 143.1(9) . .
O9PA Gd3A O29A 53.0(10) . .
O9PA Gd3A O30A 64.8(9) . .
O10P Gd3A Gd2A 39.1(6) . .
O10P Gd3A O2PA 143.6(6) . .
O10P Gd3A O4PA 100.7(7) . .
O10P Gd3A O5PA 119.6(7) . .
O10P Gd3A O7PA 73.0(7) . .
O10P Gd3A O29A 62.1(8) . .
O10P Gd3A O30A 52.4(7) . .
O20A Gd3A Gd2A 135.3(4) . .
O20A Gd3A O2PA 74.6(4) . .
O20A Gd3A O4PA 108.1(6) . .
O20A Gd3A O5PA 76.9(4) . .
O20A Gd3A O7PA 109.4(6) . .
O20A Gd3A O9PA 139.7(9) . .
O20A Gd3A O10P 141.3(6) . .
O20A Gd3A O22A 75.6(5) . .
O20A Gd3A O27A 72.4(6) . 19_666
O20A Gd3A O29A 156.0(7) . .
O20A Gd3A O30A 154.9(6) . .
O22A Gd3A Gd2A 67.2(3) . .
O22A Gd3A O2PA 144.9(4) . .
O22A Gd3A O4PA 162.3(5) . .
O22A Gd3A O5PA 92.1(4) . .
O22A Gd3A O7PA 68.9(5) . .
O22A Gd3A O9PA 93.7(9) . .
O22A Gd3A O10P 69.4(6) . .
O22A Gd3A O29A 128.0(7) . .
O22A Gd3A O30A 101.1(6) . .
O27A Gd3A Gd2A 133.5(5) 19_666 .
O27A Gd3A O2PA 92.7(5) 19_666 .
O27A Gd3A O4PA 69.9(6) 19_666 .
O27A Gd3A O5PA 145.2(6) 19_666 .
O27A Gd3A O7PA 162.7(6) 19_666 .
O27A Gd3A O9PA 70.1(9) 19_666 .
O27A Gd3A O10P 94.8(8) 19_666 .
O27A Gd3A O22A 95.7(6) 19_666 .
O27A Gd3A O29A 105.5(7) 19_666 .
O27A Gd3A O30A 132.5(7) 19_666 .
O29A Gd3A Gd2A 63.7(6) . .
O29A Gd3A O2PA 81.6(6) . .
O29A Gd3A O4PA 51.2(8) . .
O29A Gd3A O5PA 95.9(5) . .
O29A Gd3A O7PA 79.8(7) . .
O30A Gd3A Gd2A 33.9(5) . .
O30A Gd3A O2PA 98.0(5) . .
O30A Gd3A O4PA 82.7(8) . .
O30A Gd3A O5PA 78.4(6) . .
O30A Gd3A O7PA 48.3(7) . .
O30A Gd3A O29A 32.6(7) . .
O1A Fe1A O6PA 93.6(4) . .
O1A Fe1A O10A 93.9(8) . .
O1A Fe1A O11P 95.7(4) . 19_666
O1A Fe1A O12A 95.9(6) . .
O1A Fe1A O14A 97.7(7) . .
O1A Fe1A O15A 94.1(7) . .
O1A Fe1A O17A 178.5(5) . .
O6PA Fe1A O10A 79.3(8) . .
O6PA Fe1A O11P 82.7(5) . 19_666
O6PA Fe1A O15A 164.3(6) . .
O10A Fe1A O15A 113.8(9) . .
O11P Fe1A O10A 160.1(7) 19_666 .
O11P Fe1A O15A 83.0(7) 19_666 .
O12A Fe1A O6PA 108.1(8) . .
O12A Fe1A O11P 163.6(7) . 19_666
O12A Fe1A O17A 83.1(7) . .
O14A Fe1A O6PA 162.0(8) . .
O14A Fe1A O11P 110.0(8) . 19_666
O14A Fe1A O12A 56.8(10) . .
O14A Fe1A O17A 80.8(8) . .
O17A Fe1A O6PA 87.8(6) . .
O17A Fe1A O10A 85.8(9) . .
O17A Fe1A O11P 85.1(6) . 19_666
O17A Fe1A O15A 84.7(8) . .
O1B Fe1B O1PB 95.3(4) . .
O1B Fe1B O2B 92.3(6) . .
O1B Fe1B O3B 94.7(6) . 2_665
O1B Fe1B O4B 94.6(6) . .
O1B Fe1B O5B 92.8(5) . 2_665
O1B Fe1B O7B 168.1(6) . .
O1B Fe1B O8B 166.8(7) . .
O1B Fe1B O86 94.1(4) . .
O1PB Fe1B O2B 156.4(6) . .
O1PB Fe1B O5B 78.7(5) . 2_665
O1PB Fe1B O7B 92.9(7) . .
O1PB Fe1B O8B 81.5(8) . .
O1PB Fe1B O86 80.4(4) . .
O3B Fe1B O1PB 107.5(6) 2_665 .
O3B Fe1B O2B 94.1(7) 2_665 .
O3B Fe1B O8B 74.3(7) 2_665 .
O3B Fe1B O86 167.6(6) 2_665 .
O4B Fe1B O1PB 166.1(7) . .
O4B Fe1B O5B 91.1(9) . 2_665
O4B Fe1B O7B 78.9(8) . .
O4B Fe1B O86 108.6(8) . .
O7B Fe1B O5B 97.3(8) . 2_665
O8B Fe1B O2B 95.6(10) . .
O86 Fe1B O2B 76.8(6) . .
O86 Fe1B O5B 158.5(5) . 2_665
O86 Fe1B O7B 78.8(7) . .
O86 Fe1B O8B 97.9(6) . .
O1A Fe2A O1PA 95.5(4) . .
O1A Fe2A O2A 175.8(4) . .
O1A Fe2A O5A 95.2(7) . .
O1A Fe2A O7A 93.2(5) . .
O1A Fe2A O12P 95.0(4) . 19_666
O1A Fe2A O13A 89.8(7) . .
O1A Fe2A O16A 97.6(7) . .
O1PA Fe2A O2A 87.6(5) . .
O1PA Fe2A O7A 81.9(7) . .
O1PA Fe2A O12P 83.2(5) . 19_666
O1PA Fe2A O13A 162.5(7) . .
O2A Fe2A O7A 84.4(6) . .
O2A Fe2A O12P 88.2(5) . 19_666
O2A Fe2A O13A 88.1(8) . .
O5A Fe2A O1PA 111.4(8) . .
O5A Fe2A O2A 81.0(8) . .
O5A Fe2A O12P 161.2(7) . 19_666
O5A Fe2A O13A 84.6(10) . .
O12P Fe2A O7A 163.6(6) 19_666 .
O12P Fe2A O13A 79.7(7) 19_666 .
O16A Fe2A O1PA 162.4(8) . .
O16A Fe2A O2A 78.9(8) . .
O16A Fe2A O7A 85.6(9) . .
O16A Fe2A O12P 107.3(8) . 19_666
O1A Fe3A O2PA 94.6(4) . .
O1A Fe3A O5PA 94.8(4) . .
O1A Fe3A O6A 92.8(8) . .
O1A Fe3A O8A 97.1(7) . .
O1A Fe3A O9A 98.0(7) . .
O1A Fe3A O11A 92.4(5) . .
O1A Fe3A O21A 175.8(5) . .
O2PA Fe3A O5PA 81.9(4) . .
O2PA Fe3A O6A 82.4(8) . .
O2PA Fe3A O11A 163.5(6) . .
O5PA Fe3A O6A 163.0(8) . .
O5PA Fe3A O11A 82.7(7) . .
O8A Fe3A O2PA 108.1(7) . .
O8A Fe3A O5PA 163.7(7) . .
O8A Fe3A O9A 58.6(10) . .
O8A Fe3A O21A 81.2(8) . .
O9A Fe3A O2PA 162.6(8) . .
O9A Fe3A O5PA 108.8(8) . .
O9A Fe3A O21A 77.9(8) . .
O11A Fe3A O6A 112.2(10) . .
O21A Fe3A O2PA 89.5(5) . .
O21A Fe3A O5PA 86.1(6) . .
O21A Fe3A O6A 87.4(9) . .
O21A Fe3A O11A 83.7(6) . .
O9PA P1A C13P 105.4(15) . .
O10P P1A C13P 107.3(11) . .
O11P P1A O9PA 86.5(11) . .
O11P P1A O10P 128.2(10) . .
O11P P1A C13P 108.1(9) . .
O12P P1A O9PA 129.1(12) . .
O12P P1A O10P 87.3(9) . .
O12P P1A O11P 112.5(6) . .
O12P P1A C13P 111.7(9) . .
O1PB P1B O2PB 88.3(8) . .
O1PB P1B O3PB 127.0(9) . .
O1PB P1B C1PB 112.9(6) . .
O2PB P1B C1PB 104.1(8) . .
O3PB P1B C1PB 108.3(9) . .
O86 P1B O1PB 110.5(5) 2_665 .
O86 P1B O2PB 126.6(8) 2_665 .
O86 P1B O3PB 81.7(9) 2_665 .
O86 P1B C1PB 112.4(7) 2_665 .
O1PA P2A O2PA 110.3(5) . .
O1PA P2A O3PA 87.2(10) . .
O1PA P2A O4PA 127.0(10) . .
O1PA P2A C1PA 106.2(10) . .
O2PA P2A O3PA 126.3(10) . .
O2PA P2A O4PA 86.6(8) . .
O2PA P2A C1PA 115.6(9) . .
O3PA P2A C1PA 106.3(11) . .
O4PA P2A C1PA 110.6(11) . .
O5PA P3A O6PA 111.4(6) . .
O5PA P3A O7PA 88.2(10) . .
O5PA P3A O8PA 127.9(14) . .
O5PA P3A C7PA 114.6(9) . .
O6PA P3A O7PA 128.9(10) . .
O6PA P3A O8PA 85.5(8) . .
O6PA P3A C7PA 107.2(8) . .
O7PA P3A C7PA 105.9(10) . .
O8PA P3A C7PA 105.5(14) . .
Fe1A O1A Fe2A 119.5(4) . .
Fe1A O1A Fe3A 119.9(4) . .
Fe2A O1A Fe3A 118.7(4) . .
Fe1B O1B Fe1B 119.47(8) 2_665 .
Fe1B O1B Fe1B 119.47(8) 4_565 .
Fe1B O1B Fe1B 119.48(8) 4_565 2_665
Fe2A O1PA Gd2A 104.5(4) . 19_666
P2A O1PA Gd2A 116.5(7) . 19_666
P2A O1PA Fe2A 134.2(6) . .
Fe1B O1PB Gd1B 106.2(4) . .
P1B O1PB Gd1B 115.0(5) . .
P1B O1PB Fe1B 133.5(5) . .
C8 O2A Fe2A 134.8(12) . .
C1B O2B Fe1B 115.2(14) . .
Fe3A O2PA Gd3A 105.4(4) . .
P2A O2PA Gd3A 114.8(6) . .
P2A O2PA Fe3A 134.5(6) . .
Gd1B O2PB Gd1B 106.6(6) 28_556 .
P1B O2PB Gd1B 105.7(7) . .
P1B O2PB Gd1B 139.5(11) . 28_556
C8 O3A Gd2A 132.0(18) . 19_666
C1B O3B Fe1B 124.1(13) . 4_565
Gd1A O3PA Gd2A 107.8(8) 19_666 19_666
P2A O3PA Gd1A 141.8(13) . 19_666
P2A O3PA Gd2A 107.7(10) . 19_666
Gd1B O3PB Gd1B 108.1(6) 28_556 2_665
P1B O3PB Gd1B 112.3(9) . 2_665
P1B O3PB Gd1B 136.7(12) . 28_556
C8 O4A Gd2A 131.9(17) . 19_666
C1B O4B Fe1B 126.4(15) . .
Gd1A O4PA Gd3A 109.5(7) 19_666 .
P2A O4PA Gd1A 138.1(10) . 19_666
P2A O4PA Gd3A 109.0(8) . .
C6A O5A Fe2A 117.0(14) . .
C1B O5B Fe1B 119.8(14) . 4_565
Fe3A O5PA Gd3A 104.6(4) . .
P3A O5PA Gd3A 117.5(7) . .
P3A O5PA Fe3A 132.7(6) . .
C6A O6A Fe3A 133(2) . .
C6B O6B Gd1B 132.2(16) . .
Fe1A O6PA Gd1A 104.9(4) . .
P3A O6PA Gd1A 113.7(7) . .
P3A O6PA Fe1A 135.5(6) . .
C6A O7A Fe2A 131.0(16) . .
C6B O7B Fe1B 134.1(16) . .
Gd2A O7PA Gd3A 104.5(8) . .
P3A O7PA Gd2A 143.5(14) . .
P3A O7PA Gd3A 106.6(9) . .
C6A O8A Fe3A 119.3(14) . .
C6B O8B Fe1B 120.3(14) . .
Gd2A O8PA Gd1A 110.1(8) . .
P3A O8PA Gd1A 110.6(8) . .
P3A O8PA Gd2A 135.2(12) . .
C11A O9A Fe3A 117.9(14) . .
C6B O9B Gd1B 135.1(16) . .
Gd3A O9PA Gd1A 107.6(11) . 19_666
P1A O9PA Gd1A 106.2(11) . 19_666
P1A O9PA Gd3A 139.5(14) . .
C11A O10A Fe1A 131.3(19) . .
C11B O10B Gd1B 132.2(11) . .
Gd3A O10P Gd2A 106.5(8) . .
P1A O10P Gd2A 108.3(9) . .
P1A O10P Gd3A 139.4(13) . .
C11A O11A Fe3A 135.4(15) . .
C11B O11B Gd1B 141.0(14) . 28_556
Fe1A O11P Gd1A 104.6(4) 19_666 19_666
P1A O11P Gd1A 117.3(7) . 19_666
P1A O11P Fe1A 131.7(6) . 19_666
C11A O12A Fe1A 119.2(14) . .
Gd1B O12B Gd1B 105.9(6) . 28_556
O12B O12B Gd1B 151(2) 28_556 .
O12B O12B Gd1B 151(2) 26_456 28_556
O12B O12B Gd1B 69.6(13) 28_556 28_556
O12B O12B Gd1B 79.0(15) 26_456 .
O12B O12B O12B 119.9(2) 26_456 28_556
C5 O12B Gd1B 123.0(12) . 28_556
C5 O12B Gd1B 131.1(13) . .
C5 O12B O12B 59.98(3) . 26_456
C5 O12B O12B 59.98(3) . 28_556
Fe2A O12P Gd2A 104.5(4) 19_666 .
P1A O12P Gd2A 115.0(6) . .
P1A O12P Fe2A 134.4(6) . 19_666
C1A O13A Fe2A 134(2) . .
C1A O14A Fe1A 118.1(13) . .
C1A O15A Fe1A 130.6(17) . .
C1A O16A Fe2A 119.5(15) . .
C21A O17A Fe1A 138.7(14) . .
C21A O18A Gd1A 130(2) . .
C21A O19A Gd1A 134(2) . .
C16A O20A Gd3A 143.7(11) . .
C16A O21A Fe3A 137.3(12) . .
C26A O22A Gd3A 136.9(12) . .
C26A O23A Gd2A 136.0(15) . .
C31A O24A Gd1A 132.8(14) . .
C31A O25A Gd2A 136.0(14) . .
C36A O26A Gd1A 138.4(14) . .
C36A O27A Gd3A 135.3(14) . 19_666
Gd2A O28A Gd1A 110.7(8) 19_666 19_666
O29A O28A Gd1A 75.0(12) . 19_666
O29A O28A Gd2A 157.3(17) . 19_666
O30A O28A Gd1A 148.8(15) 19_666 19_666
O30A O28A Gd2A 71.0(11) 19_666 19_666
O30A O28A O29A 116.2(19) 19_666 .
C41A O28A Gd1A 123.7(11) . 19_666
C41A O28A Gd2A 125.6(11) . 19_666
C41A O28A O29A 54.6(11) . .
C41A O28A O30A 61.7(12) . 19_666
Gd3A O29A Gd1A 106.1(8) . 19_666
O28A O29A Gd1A 69.7(12) . 19_666
O28A O29A Gd3A 142.4(18) . .
O30A O29A Gd1A 154.3(17) . 19_666
O30A O29A Gd3A 70.4(13) . .
O30A O29A O28A 129(2) . .
C41A O29A Gd1A 125.2(13) . 19_666
C41A O29A Gd3A 127.7(13) . .
C41A O29A O28A 61.8(12) . .
C41A O29A O30A 67.5(14) . .
Gd2A O30A Gd3A 111.7(10) . .
O28A O30A Gd2A 72.6(12) 19_666 .
O28A O30A Gd3A 152.4(15) 19_666 .
O28A O30A C41A 58.4(12) 19_666 .
O29A O30A Gd2A 148.9(16) . .
O29A O30A Gd3A 77.1(14) . .
O29A O30A O28A 114(2) . 19_666
O29A O30A C41A 55.8(12) . .
C41A O30A Gd2A 124.2(12) . .
C41A O30A Gd3A 124.1(11) . .
Fe1B O86 Gd1B 105.8(4) . .
P1B O86 Gd1B 118.4(7) 4_565 .
P1B O86 Fe1B 132.4(6) 4_565 .
O13A C1A O14A 117(2) . .
O13A C1A C2A 128(2) . .
O14A C1A C2A 114.2(17) . .
O15A C1A O16A 126.0(18) . .
O15A C1A C2A 128(2) . .
O16A C1A C2A 106.0(19) . .
O2B C1B O3B 114.4(18) . .
O2B C1B C2B 119.6(17) . .
O3B C1B C2B 116.1(16) . .
O4B C1B C2B 111.0(17) . .
O5B C1B O4B 118.2(17) . .
O5B C1B C2B 122.4(18) . .
C6 C1C C18 101(3) . .
C6 C1C C24 130(3) . .
C8 C1C C6 102(2) . .
C8 C1C C18 110(2) . .
C8 C1C C24 106(2) . .
C24 C1C C18 108(2) . .
C2PA C1PA P2A 131.4(19) . .
C2PB C1PB P1B 114.6(11) . .
C1PB C2PB C3PB 113.0(15) . .
C4PB C3PB C2PB 113.8(17) . .
C3PB C4PB C5PB 112(3) . .
C4PB C5PB C6PB 115(2) . .
C1A C2A C4A 104.8(16) . .
C3A C2A C1A 113.9(17) . .
C3A C2A C4A 107.9(18) . .
C3A C2A C5A 112.2(19) . .
C5A C2A C1A 105.9(13) . .
C5A C2A C4A 112(2) . .
C3B C2B C1B 110(2) . .
C4B C2B C1B 108(2) . .
C4B C2B C3B 115(3) . .
C5B C2B C1B 113(2) . .
C5B C2B C3B 111(2) . .
C5B C2B C4B 100(3) . .
C1PA C2PA C3PA 116(2) . .
C2PA C3PA C4PA 111.0(18) . .
O5A C6A C7A 109.0(17) . .
O6A C6A O5A 126(2) . .
O6A C6A C7A 124(2) . .
O7A C6A O8A 124(2) . .
O7A C6A C7A 124.8(19) . .
O8A C6A C7A 110.2(17) . .
O6B C6B C7B 123.9(17) . .
O7B C6B O6B 120.3(18) . .
O7B C6B C7B 115.7(16) . .
O8B C6B C7B 113.3(16) . .
O9B C6B O8B 126.0(16) . .
O9B C6B C7B 120.7(17) . .
C8A C7A C6A 108.8(19) . .
C9A C7A C6A 110.3(18) . .
C9A C7A C8A 98(2) . .
C9A C7A C10A 113(2) . .
C10A C7A C6A 110.7(16) . .
C10A C7A C8A 114.8(19) . .
C6B C7B C8B 109.4(13) . .
C6B C7B C9B 110.8(16) . .
C6B C7B C10B 108.7(16) . .
C9B C7B C8B 107.3(15) . .
C10B C7B C8B 109.9(18) . .
C10B C7B C9B 110.7(19) . .
C8PA C7PA P3A 125(2) . .
C7PA C8PA C9PA 112(2) . .
C8PA C9PA C10P 95(2) . .
C11P C10P C9PA 98.8(19) . .
C12P C11P C10P 115(2) . .
O2A C8 O3A 121(2) . .
O2A C8 O4A 123.0(17) . .
O2A C8 C1C 112.3(16) . .
O3A C8 C1C 123.5(19) . .
O4A C8 C1C 121(2) . .
O9A C11A C12A 108.8(18) . .
O10A C11A O9A 124.3(19) . .
O10A C11A C12A 126(2) . .
O11A C11A O12A 123.3(17) . .
O11A C11A C12A 124(2) . .
O12A C11A C12A 113.1(18) . .
O10B C11B O11B 129.4(17) . .
O10B C11B C12B 119.1(13) . .
O11B C11B C12B 111.3(16) . .
C13A C12A C11A 110.0(17) . .
C13A C12A C14A 118(2) . .
C13A C12A C15A 109(2) . .
C14A C12A C11A 105.4(13) . .
C15A C12A C11A 109.5(17) . .
C15A C12A C14A 104(2) . .
C11B C12B C13B 107.0(15) . .
C11B C12B C14B 97.5(18) . .
C11B C12B C15B 112.2(13) . .
C13B C12B C14B 105.7(17) . .
C13B C12B C15B 120(2) . .
C15B C12B C14B 112.0(17) . .
C14P C13P P1A 122.2(19) . .
C13P C14P C15P 111(2) . .
C14P C15P C16P 95.8(19) . .
C17P C16P C15P 98.5(19) . .
C18P C17P C16P 114(2) . .
O20A C16A O21A 117.9(15) . .
O20A C16A C17A 124.3(16) . .
O21A C16A C17A 117.2(17) . .
C16A C17A C18A 103.2(19) . .
C16A C17A C19A 113(2) . .
C16A C17A C20A 113.7(17) . .
C19A C17A C18A 108(2) . .
C20A C17A C18A 109(2) . .
C20A C17A C19A 109(2) . .
O17A C21A O18A 125(3) . .
O17A C21A O19A 114.8(19) . .
O17A C21A C22A 117.3(19) . .
O18A C21A C22A 118(2) . .
O19A C21A C22A 115(2) . .
C21A C22A C23A 100(2) . .
C21A C22A C25A 108.5(19) . .
C23A C22A C25A 99(3) . .
C24A C22A C21A 121(3) . .
C24A C22A C23A 110(2) . .
C24A C22A C25A 115(3) . .
O22A C26A C27A 112.1(14) . .
O23A C26A O22A 132(2) . .
O23A C26A C27A 116.0(17) . .
C26A C27A C28A 109(2) . .
C26A C27A C30A 102(2) . .
C28A C27A C30A 107.0(19) . .
C29A C27A C26A 113.3(16) . .
C29A C27A C28A 111(2) . .
C29A C27A C30A 113(2) . .
O24A C31A O25A 132.5(19) . .
O24A C31A C32A 117.3(18) . .
O25A C31A C32A 108.7(16) . .
C31A C32A C33A 112(2) . .
C31A C32A C34A 108(2) . .
C31A C32A C35A 99(2) . .
C33A C32A C34A 117(2) . .
C33A C32A C35A 110(2) . .
C34A C32A C35A 110(2) . .
O26A C36A C37A 114.1(18) . .
O27A C36A O26A 131.3(19) . .
O27A C36A C37A 114.4(17) . .
C36A C37A C40A 97(2) . .
C38A C37A C36A 107(3) . .
C38A C37A C40A 110(3) . .
C39A C37A C36A 119(3) . .
C39A C37A C38A 108(3) . .
C39A C37A C40A 115(3) . .
O28A C41A O28A 180.0 19_666 .
O28A C41A O30A 120.1(11) . .
O28A C41A O30A 59.9(11) 19_666 .
O28A C41A O30A 120.1(11) 19_666 19_666
O28A C41A O30A 59.9(11) . 19_666
O29A C41A O28A 63.6(11) 19_666 19_666
O29A C41A O28A 116.4(12) . 19_666
O29A C41A O28A 116.4(12) 19_666 .
O29A C41A O28A 63.6(12) . .
O29A C41A O29A 179.99(3) 19_666 .
O29A C41A O30A 56.7(11) . .
O29A C41A O30A 56.7(11) 19_666 19_666
O29A C41A O30A 123.3(11) . 19_666
O29A C41A O30A 123.3(11) 19_666 .
O30A C41A O30A 180.0 19_666 .
C5PA C4PA C3PA 110.9(18) . .
C6PA C5PA C4PA 113.3(19) . .
O12B C5 O12B 119.97(6) 4_565 .
O12B C5 O12B 119.98(6) 26_456 28_556
O12B C5 O12B 119.97(7) 25_566 28_556
O12B C5 O12B 119.98(8) 2_665 .
O12B C5 O12B 60.04(6) 28_556 .
O12B C5 O12B 60.03(6) 26_456 .
O12B C5 O12B 180.0(5) 25_566 .
O12B C5 O12B 60.02(5) 2_665 28_556
O12B C5 O12B 60.03(6) 2_665 25_566
O12B C5 O12B 60.03(6) 4_565 25_566
O12B C5 O12B 119.97(6) 4_565 2_665
O12B C5 O12B 60.02(7) 4_565 26_456
O12B C5 O12B 179.988(15) 4_565 28_556
O12B C5 O12B 119.96(5) 25_566 26_456
O12B C5 O12B 179.988(12) 2_665 26_456
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1A O3PA 2.27(2) 19_666
Gd1A O4PA 2.322(18) 19_666
Gd1A O6PA 2.542(10) .
Gd1A O8PA 2.524(17) .
Gd1A O9PA 2.67(3) 19_666
Gd1A O11P 2.533(11) 19_666
Gd1A O18A 2.41(3) .
Gd1A O19A 2.19(2) .
Gd1A O24A 2.323(16) .
Gd1A O26A 2.292(17) .
Gd1A O28A 2.44(2) 19_666
Gd1A O29A 2.51(2) 19_666
Gd1B O1PB 2.510(9) .
Gd1B O2PB 2.633(19) .
Gd1B O2PB 2.287(14) 26_456
Gd1B O3PB 2.53(2) 4_565
Gd1B O3PB 2.344(16) 26_456
Gd1B O6B 2.29(2) .
Gd1B O9B 2.19(2) .
Gd1B O10B 2.361(13) .
Gd1B O11B 2.331(16) 26_456
Gd1B O12B 2.418(18) .
Gd1B O12B 2.53(2) 26_456
Gd1B O86 2.491(9) .
Gd2A O1PA 2.564(12) 19_666
Gd2A O3A 2.30(2) 19_666
Gd2A O3PA 2.66(2) 19_666
Gd2A O4A 2.30(2) 19_666
Gd2A O7PA 2.307(18) .
Gd2A O8PA 2.34(2) .
Gd2A O10P 2.62(2) .
Gd2A O12P 2.545(10) .
Gd2A O23A 2.317(16) .
Gd2A O25A 2.324(16) .
Gd2A O28A 2.41(2) 19_666
Gd2A O30A 2.39(2) .
Gd3A O2PA 2.535(10) .
Gd3A O4PA 2.583(19) .
Gd3A O5PA 2.551(11) .
Gd3A O7PA 2.71(2) .
Gd3A O9PA 2.29(2) .
Gd3A O10P 2.345(17) .
Gd3A O20A 2.277(14) .
Gd3A O22A 2.289(13) .
Gd3A O27A 2.288(17) 19_666
Gd3A O29A 2.50(2) .
Gd3A O30A 2.42(2) .
Fe1A O1A 1.917(8) .
Fe1A O6PA 2.023(11) .
Fe1A O10A 2.07(3) .
Fe1A O11P 2.043(11) 19_666
Fe1A O12A 1.973(17) .
Fe1A O14A 1.94(2) .
Fe1A O15A 2.09(2) .
Fe1A O17A 2.009(12) .
Fe1B O1B 1.9124(18) .
Fe1B O1PB 1.998(9) .
Fe1B O2B 2.165(17) .
Fe1B O3B 1.988(18) 2_665
Fe1B O4B 1.961(18) .
Fe1B O5B 2.164(18) 2_665
Fe1B O7B 2.06(2) .
Fe1B O8B 2.07(2) .
Fe1B O86 2.031(11) .
Fe2A O1A 1.923(7) .
Fe2A O1PA 2.009(11) .
Fe2A O2A 2.011(13) .
Fe2A O5A 1.98(2) .
Fe2A O7A 2.052(19) .
Fe2A O12P 2.030(11) 19_666
Fe2A O13A 2.15(2) .
Fe2A O16A 1.96(2) .
Fe3A O1A 1.927(7) .
Fe3A O2PA 2.035(10) .
Fe3A O5PA 2.040(11) .
Fe3A O6A 2.08(3) .
Fe3A O8A 1.94(2) .
Fe3A O9A 1.961(19) .
Fe3A O11A 2.07(2) .
Fe3A O21A 1.985(13) .
P1A O9PA 1.63(2) .
P1A O10P 1.582(18) .
P1A O11P 1.509(12) .
P1A O12P 1.501(12) .
P1A C13P 1.78(2) .
P1B O1PB 1.521(10) .
P1B O2PB 1.615(13) .
P1B O3PB 1.593(14) .
P1B O86 1.501(11) 2_665
P1B C1PB 1.773(14) .
P2A O1PA 1.502(11) .
P2A O2PA 1.514(10) .
P2A O3PA 1.610(18) .
P2A O4PA 1.603(17) .
P2A C1PA 1.68(2) .
P3A O5PA 1.479(12) .
P3A O6PA 1.521(11) .
P3A O7PA 1.553(18) .
P3A O8PA 1.620(16) .
P3A C7PA 1.766(18) .
O1B Fe1B 1.9123(19) 2_665
O1B Fe1B 1.9122(18) 4_565
O1PA Gd2A 2.564(12) 19_666
O2A C8 1.275(19) .
O2B C1B 1.239(16) .
O2PB Gd1B 2.287(14) 28_556
O3A Gd2A 2.30(2) 19_666
O3A C8 1.28(3) .
O3B Fe1B 1.989(18) 4_565
O3B C1B 1.330(16) .
O3PA Gd1A 2.27(2) 19_666
O3PA Gd2A 2.66(2) 19_666
O3PB Gd1B 2.53(2) 2_665
O3PB Gd1B 2.343(16) 28_556
O4A Gd2A 2.30(2) 19_666
O4A C8 1.28(3) .
O4B C1B 1.290(16) .
O4PA Gd1A 2.322(18) 19_666
O5A C6A 1.43(3) .
O5B Fe1B 2.164(18) 4_565
O5B C1B 1.196(16) .
O6A C6A 1.07(3) .
O6B C6B 1.30(3) .
O7A C6A 1.13(2) .
O7B C6B 1.23(3) .
O8A C6A 1.41(3) .
O8B C6B 1.42(3) .
O9A C11A 1.48(3) .
O9B C6B 1.37(3) .
O9PA Gd1A 2.67(3) 19_666
O10A C11A 1.12(3) .
O10B C11B 1.149(18) .
O11A C11A 1.10(2) .
O11B Gd1B 2.331(15) 28_556
O11B C11B 1.290(18) .
O11P Gd1A 2.533(11) 19_666
O11P Fe1A 2.043(11) 19_666
O12A C11A 1.42(3) .
O12B Gd1B 2.53(2) 28_556
O12B O12B 1.345(17) 26_456
O12B O12B 1.345(17) 28_556
O12B C5 1.345(17) .
O12P Fe2A 2.031(11) 19_666
O13A C1A 1.01(3) .
O14A C1A 1.52(3) .
O15A C1A 1.15(3) .
O16A C1A 1.42(3) .
O17A C21A 1.20(2) .
O18A C21A 1.22(4) .
O19A C21A 1.42(3) .
O20A C16A 1.22(2) .
O21A C16A 1.325(19) .
O22A C26A 1.262(18) .
O23A C26A 1.173(19) .
O24A C31A 1.212(19) .
O25A C31A 1.25(2) .
O26A C36A 1.26(2) .
O27A Gd3A 2.288(17) 19_666
O27A C36A 1.21(2) .
O28A Gd1A 2.44(2) 19_666
O28A Gd2A 2.41(2) 19_666
O28A O29A 1.50(3) .
O28A O30A 1.50(3) 19_666
O28A C41A 1.48(2) .
O29A Gd1A 2.51(2) 19_666
O29A O30A 1.38(3) .
O29A C41A 1.37(2) .
O30A O28A 1.50(3) 19_666
O30A C41A 1.53(2) .
O86 P1B 1.502(11) 4_565
C1A C2A 1.542(19) .
C1B C2B 1.51(2) .
C1C C6 1.51(4) .
C1C C8 1.49(3) .
C1C C18 1.59(4) .
C1C C24 1.59(4) .
C1PA C2PA 1.525(11) .
C1PB C2PB 1.50(2) .
C2PB C3PB 1.55(2) .
C3PB C4PB 1.49(3) .
C4PB C5PB 1.516(18) .
C5PB C6PB 1.523(14) .
C2A C3A 1.49(3) .
C2A C4A 1.59(3) .
C2A C5A 1.51(3) .
C2B C3B 1.49(4) .
C2B C4B 1.43(4) .
C2B C5B 1.39(4) .
C2PA C3PA 1.530(10) .
C3PA C4PA 1.540(11) .
C6A C7A 1.54(2) .
C6B C7B 1.44(2) .
C7A C8A 1.488(18) .
C7A C9A 1.45(3) .
C7A C10A 1.481(16) .
C7B C8B 1.59(2) .
C7B C9B 1.51(2) .
C7B C10B 1.45(3) .
C7PA C8PA 1.30(3) .
C8PA C9PA 1.76(4) .
C9PA C10P 1.80(3) .
C10P C11P 1.548(15) .
C11P C12P 1.545(16) .
C11A C12A 1.553(18) .
C11B C12B 1.42(2) .
C12A C13A 1.40(3) .
C12A C14A 1.49(3) .
C12A C15A 1.45(3) .
C12B C13B 1.43(2) .
C12B C14B 1.59(3) .
C12B C15B 1.48(2) .
C13P C14P 1.31(3) .
C14P C15P 1.75(3) .
C15P C16P 1.79(3) .
C16P C17P 1.552(15) .
C17P C18P 1.550(16) .
C16A C17A 1.41(2) .
C17A C18A 1.56(3) .
C17A C19A 1.49(3) .
C17A C20A 1.48(2) .
C21A C22A 1.50(3) .
C22A C23A 1.58(4) .
C22A C24A 1.33(4) .
C22A C25A 1.65(4) .
C26A C27A 1.49(3) .
C27A C28A 1.501(18) .
C27A C29A 1.474(16) .
C27A C30A 1.504(13) .
C31A C32A 1.47(3) .
C32A C33A 1.491(18) .
C32A C34A 1.497(13) .
C32A C35A 1.517(18) .
C36A C37A 1.50(3) .
C37A C38A 1.36(4) .
C37A C39A 1.24(4) .
C37A C40A 1.55(4) .
C41A O28A 1.48(2) 19_666
C41A O29A 1.37(2) 19_666
C41A O30A 1.53(2) 19_666
C6PA C5PA 1.513(14) .
C4PA C5PA 1.537(11) .
C5 O12B 1.345(17) 28_556
C5 O12B 1.345(17) 26_456
C5 O12B 1.345(17) 25_566
C5 O12B 1.345(18) 2_665
C5 O12B 1.345(17) 4_565
