#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:37:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179193 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/34/4313462.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_4313462
loop_
_publ_author_name
'Guo Dong'
'Li Yu-ting'
'Duan Chun-ying'
'Mo Hong'
'Meng Qing-jin'
_publ_contact_author_address
;
Coordination Chemistry Institute
The State Key Laboratory of Coordinaiton Chemistry
Nanjing University , Nanjing 210093
P. R. China
;
_publ_contact_author_email       duancy@nju.edu.cn
_publ_contact_author_fax         '00 86 25 331 4502'
_publ_contact_author_name        'Dr. Duan Chun-ying'
_publ_contact_author_phone       '00 86 25 359 7006'
_publ_section_title
;
 Heterodimetallic Compounds Assembled from Ferrocenedicarboxylato and
 Ferrocenecarboxylato Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2519
_journal_page_last               2530
_journal_paper_doi               10.1021/ic0205132
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C68 H72 Fe6 Gd2 N0 O19'
_chemical_formula_weight         1842.86
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                117.2549(14)
_cell_angle_beta                 105.2035(18)
_cell_angle_gamma                91.0150(17)
_cell_formula_units_Z            1
_cell_length_a                   8.7772(8)
_cell_length_b                   14.4397(14)
_cell_length_c                   15.2196(14)
_cell_measurement_reflns_used    4787
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.44
_cell_volume                     1633.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7725
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    3.367
_exptl_absorpt_correction_T_max  0.6897
_exptl_absorpt_correction_T_min  0.4362
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0269P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0668
_reflns_number_gt                4733
_reflns_number_total             5276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0205132_9.cif
_cod_data_source_block           compound_9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4313462
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.29269(2) 0.554566(14) 0.457459(14) 0.02463(7) Uani 1 1 d . . .
O1W O 0.2597(3) 0.4827(2) 0.5662(2) 0.0375(7) Uani 1 1 d . . .
H1WA H 0.3206 0.4641 0.6141 0.045 Uiso 1 1 d R . .
H1WB H 0.1625 0.4502 0.5465 0.045 Uiso 1 1 d R . .
O2W O 0.0558(3) 0.4238(2) 0.3523(2) 0.0412(8) Uani 1 1 d . . .
H2WA H -0.0069 0.4254 0.2937 0.049 Uiso 1 1 d R . .
H2WB H 0.0225 0.3690 0.3733 0.049 Uiso 1 1 d R . .
Fe1 Fe 0.38281(7) 0.19646(5) 0.11812(5) 0.03482(16) Uani 1 1 d . . .
Fe2 Fe 0.00664(7) 0.91104(5) 0.63410(5) 0.03763(16) Uani 1 1 d . . .
Fe3 Fe 0.36730(9) 0.71486(5) 0.19803(6) 0.04687(19) Uani 1 1 d . . .
O1 O 0.4295(3) 0.4083(2) 0.4030(2) 0.0318(7) Uani 1 1 d . . .
O2 O 0.5804(4) 0.2864(2) 0.3892(2) 0.0406(8) Uani 1 1 d . . .
O3 O 0.0656(3) 0.6279(2) 0.5235(2) 0.0402(8) Uani 1 1 d . . .
O4 O 0.1541(3) 0.6891(2) 0.4357(2) 0.0374(7) Uani 1 1 d . . .
O5 O 0.2638(3) 0.5197(2) 0.2805(2) 0.0328(7) Uani 1 1 d . . .
O6 O 0.4836(3) 0.6170(2) 0.4020(2) 0.0359(7) Uani 1 1 d . . .
C1 C 0.4546(5) 0.3134(3) 0.3530(3) 0.0292(9) Uani 1 1 d . . .
C2 C 0.3401(5) 0.2367(3) 0.2545(3) 0.0325(10) Uani 1 1 d . . .
C3 C 0.2151(5) 0.2571(4) 0.1888(3) 0.0435(12) Uani 1 1 d . . .
H3A H 0.1816 0.3258 0.2040 0.052 Uiso 1 1 calc R . .
C4 C 0.1467(6) 0.1601(4) 0.0970(4) 0.0564(15) Uani 1 1 d . . .
H4A H 0.0583 0.1506 0.0372 0.068 Uiso 1 1 calc R . .
C5 C 0.2273(6) 0.0801(4) 0.1056(4) 0.0506(14) Uani 1 1 d . . .
H5A H 0.2056 0.0057 0.0527 0.061 Uiso 1 1 calc R . .
C6 C 0.3486(6) 0.1259(3) 0.2016(3) 0.0404(11) Uani 1 1 d . . .
H6A H 0.4245 0.0888 0.2279 0.048 Uiso 1 1 calc R . .
C7 C 0.5776(7) 0.1560(5) 0.0690(5) 0.0632(16) Uani 1 1 d . . .
H7A H 0.6357 0.0993 0.0709 0.076 Uiso 1 1 calc R . .
C8 C 0.4517(8) 0.1467(5) -0.0114(4) 0.0719(19) Uani 1 1 d . . .
H8A H 0.4039 0.0818 -0.0770 0.086 Uiso 1 1 calc R . .
C9 C 0.4028(9) 0.2421(8) 0.0151(7) 0.098(3) Uani 1 1 d . . .
H9A H 0.3157 0.2581 -0.0285 0.118 Uiso 1 1 calc R . .
C10 C 0.5009(11) 0.3141(5) 0.1149(7) 0.089(3) Uani 1 1 d . . .
H10A H 0.4955 0.3894 0.1533 0.107 Uiso 1 1 calc R . .
C11 C 0.6093(7) 0.2606(5) 0.1473(5) 0.0712(19) Uani 1 1 d . . .
H11A H 0.6940 0.2905 0.2139 0.085 Uiso 1 1 calc R . .
C12 C 0.0619(5) 0.6923(3) 0.4880(3) 0.0311(10) Uani 1 1 d . . .
C13 C -0.0491(5) 0.7681(3) 0.5057(3) 0.0332(10) Uani 1 1 d . . .
C14 C -0.0566(5) 0.8505(3) 0.4775(3) 0.0412(11) Uani 1 1 d . . .
H14A H 0.0068 0.8630 0.4386 0.049 Uiso 1 1 calc R . .
C15 C -0.1714(5) 0.9104(4) 0.5164(4) 0.0464(12) Uani 1 1 d . . .
H15A H -0.2002 0.9728 0.5100 0.056 Uiso 1 1 calc R . .
C16 C -0.2345(5) 0.8677(4) 0.5677(4) 0.0489(13) Uani 1 1 d . . .
H16A H -0.3151 0.8951 0.6029 0.059 Uiso 1 1 calc R . .
C17 C -0.1605(5) 0.7804(3) 0.5623(4) 0.0384(11) Uani 1 1 d . . .
H17A H -0.1821 0.7357 0.5918 0.046 Uiso 1 1 calc R . .
C18 C 0.2231(6) 0.9147(4) 0.7248(4) 0.0570(15) Uani 1 1 d . . .
H18A H 0.2882 0.8581 0.7093 0.068 Uiso 1 1 calc R . .
C19 C 0.2283(7) 0.9976(5) 0.6994(4) 0.0707(18) Uani 1 1 d . . .
H19A H 0.2973 1.0092 0.6630 0.085 Uiso 1 1 calc R . .
C20 C 0.1147(8) 1.0605(4) 0.7370(5) 0.0727(18) Uani 1 1 d . . .
H20A H 0.0903 1.1232 0.7301 0.087 Uiso 1 1 calc R . .
C21 C 0.0459(7) 1.0201(5) 0.7846(4) 0.0709(18) Uani 1 1 d . . .
H21A H -0.0373 1.0486 0.8170 0.085 Uiso 1 1 calc R . .
C22 C 0.1107(7) 0.9311(4) 0.7791(4) 0.0599(15) Uani 1 1 d . . .
H22A H 0.0814 0.8867 0.8071 0.072 Uiso 1 1 calc R . .
C23 C 0.3944(5) 0.5794(3) 0.3096(3) 0.0300(9) Uani 1 1 d . . .
C24 C 0.4457(5) 0.6037(3) 0.2370(3) 0.0334(10) Uani 1 1 d . . .
C25 C 0.3734(6) 0.5589(4) 0.1289(3) 0.0437(12) Uani 1 1 d . . .
H25A H 0.2810 0.5023 0.0866 0.052 Uiso 1 1 calc R . .
C26 C 0.4615(6) 0.6094(4) 0.0925(4) 0.0520(13) Uani 1 1 d . . .
H26A H 0.4387 0.5946 0.0204 0.062 Uiso 1 1 calc R . .
C27 C 0.5843(6) 0.6852(4) 0.1768(4) 0.0531(14) Uani 1 1 d . . .
H27A H 0.6615 0.7327 0.1738 0.064 Uiso 1 1 calc R . .
C28 C 0.5777(5) 0.6820(4) 0.2667(4) 0.0446(12) Uani 1 1 d . . .
H28A H 0.6490 0.7268 0.3373 0.054 Uiso 1 1 calc R . .
C29 C 0.2056(13) 0.7812(8) 0.2707(9) 0.114(4) Uani 1 1 d . . .
H29A H 0.1686 0.7656 0.3187 0.137 Uiso 1 1 calc R . .
C30 C 0.3360(12) 0.8595(6) 0.2956(7) 0.110(3) Uani 1 1 d . . .
H30A H 0.4085 0.9068 0.3651 0.132 Uiso 1 1 calc R . .
C31 C 0.3403(11) 0.8575(6) 0.2048(8) 0.095(2) Uani 1 1 d . . .
H31A H 0.4193 0.9018 0.1993 0.114 Uiso 1 1 calc R . .
C32 C 0.2206(12) 0.7804(8) 0.1221(8) 0.113(3) Uani 1 1 d . . .
H32A H 0.1984 0.7618 0.0489 0.135 Uiso 1 1 calc R . .
C33 C 0.1389(9) 0.7347(7) 0.1616(10) 0.116(3) Uani 1 1 d . . .
H33A H 0.0478 0.6771 0.1200 0.139 Uiso 1 1 calc R . .
C34 C -0.1432(9) 0.5165(7) 0.1803(8) 0.137(4) Uani 1 1 d . . .
H34A H -0.1704 0.5440 0.2438 0.206 Uiso 1 1 calc R . .
H34B H -0.2392 0.4865 0.1225 0.206 Uiso 1 1 calc R . .
H34C H -0.0854 0.5725 0.1788 0.206 Uiso 1 1 calc R . .
O7 O -0.0523(6) 0.4422(4) 0.1747(4) 0.1066(16) Uani 1 1 d . . .
H7B H -0.0168 0.4082 0.1242 0.128 Uiso 1 1 d R . .
O3W O 0.3891(13) 0.8775(8) 0.5154(9) 0.119(4) Uiso 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Gd1 O1 120.23(10) 2_666 . ?
O2 Gd1 O1W 87.46(10) 2_666 . ?
O1 Gd1 O1W 78.70(9) . . ?
O2 Gd1 O6 79.55(10) 2_666 . ?
O1 Gd1 O6 79.76(10) . . ?
O1W Gd1 O6 144.59(10) . . ?
O2 Gd1 O2W 147.87(10) 2_666 . ?
O1 Gd1 O2W 84.29(10) . . ?
O1W Gd1 O2W 76.80(10) . . ?
O6 Gd1 O2W 128.32(10) . . ?
O2 Gd1 O4 75.20(10) 2_666 . ?
O1 Gd1 O4 153.71(10) . . ?
O1W Gd1 O4 125.52(9) . . ?
O6 Gd1 O4 82.84(10) . . ?
O2W Gd1 O4 91.29(10) . . ?
O2 Gd1 O5 125.93(10) 2_666 . ?
O1 Gd1 O5 80.16(9) . . ?
O1W Gd1 O5 146.36(9) . . ?
O6 Gd1 O5 53.70(9) . . ?
O2W Gd1 O5 75.31(9) . . ?
O4 Gd1 O5 73.66(9) . . ?
O2 Gd1 O3 76.75(10) 2_666 . ?
O1 Gd1 O3 146.52(10) . . ?
O1W Gd1 O3 73.22(10) . . ?
O6 Gd1 O3 133.55(10) . . ?
O2W Gd1 O3 71.97(9) . . ?
O4 Gd1 O3 52.74(9) . . ?
O5 Gd1 O3 114.67(10) . . ?
O2 Gd1 O1 51.56(9) 2_666 2_666 ?
O1 Gd1 O1 68.99(9) . 2_666 ?
O1W Gd1 O1 71.44(9) . 2_666 ?
O6 Gd1 O1 74.72(9) . 2_666 ?
O2W Gd1 O1 141.61(10) . 2_666 ?
O4 Gd1 O1 124.68(9) . 2_666 ?
O5 Gd1 O1 123.69(8) . 2_666 ?
O3 Gd1 O1 117.04(9) . 2_666 ?
O2 Gd1 C23 102.10(11) 2_666 . ?
O1 Gd1 C23 80.70(10) . . ?
O1W Gd1 C23 159.38(11) . . ?
O6 Gd1 C23 26.84(11) . . ?
O2W Gd1 C23 102.22(11) . . ?
O4 Gd1 C23 74.92(10) . . ?
O5 Gd1 C23 26.99(10) . . ?
O3 Gd1 C23 126.52(11) . . ?
O1 Gd1 C23 100.10(10) 2_666 . ?
O2 Gd1 C12 73.31(11) 2_666 . ?
O1 Gd1 C12 165.97(10) . . ?
O1W Gd1 C12 99.39(11) . . ?
O6 Gd1 C12 107.97(11) . . ?
O2W Gd1 C12 81.75(11) . . ?
O4 Gd1 C12 26.25(11) . . ?
O5 Gd1 C12 94.86(11) . . ?
O3 Gd1 C12 26.52(10) . . ?
O1 Gd1 C12 123.88(10) 2_666 . ?
C23 Gd1 C12 100.84(12) . . ?
O2 Gd1 C1 25.18(10) 2_666 2_666 ?
O1 Gd1 C1 95.23(11) . 2_666 ?
O1W Gd1 C1 78.39(11) . 2_666 ?
O6 Gd1 C1 75.95(10) . 2_666 ?
O2W Gd1 C1 154.79(11) . 2_666 ?
O4 Gd1 C1 99.50(11) . 2_666 ?
O5 Gd1 C1 129.55(10) . 2_666 ?
O3 Gd1 C1 96.60(10) . 2_666 ?
O1 Gd1 C1 26.38(10) 2_666 2_666 ?
C23 Gd1 C1 102.56(12) . 2_666 ?
C12 Gd1 C1 98.01(11) . 2_666 ?
C9 Fe1 C10 41.0(3) . . ?
C9 Fe1 C3 114.9(3) . . ?
C10 Fe1 C3 107.1(2) . . ?
C9 Fe1 C2 146.8(3) . . ?
C10 Fe1 C2 114.4(3) . . ?
C3 Fe1 C2 40.81(18) . . ?
C9 Fe1 C11 67.3(3) . . ?
C10 Fe1 C11 39.8(3) . . ?
C3 Fe1 C11 130.6(2) . . ?
C2 Fe1 C11 109.0(2) . . ?
C9 Fe1 C7 66.6(3) . . ?
C10 Fe1 C7 67.3(3) . . ?
C3 Fe1 C7 170.3(2) . . ?
C2 Fe1 C7 133.0(2) . . ?
C11 Fe1 C7 40.2(2) . . ?
C9 Fe1 C6 170.4(3) . . ?
C10 Fe1 C6 147.8(3) . . ?
C3 Fe1 C6 69.1(2) . . ?
C2 Fe1 C6 41.59(16) . . ?
C11 Fe1 C6 117.5(2) . . ?
C7 Fe1 C6 111.0(2) . . ?
C9 Fe1 C8 39.4(3) . . ?
C10 Fe1 C8 67.4(3) . . ?
C3 Fe1 C8 147.3(3) . . ?
C2 Fe1 C8 171.8(3) . . ?
C11 Fe1 C8 66.8(2) . . ?
C7 Fe1 C8 39.4(2) . . ?
C6 Fe1 C8 133.0(3) . . ?
C9 Fe1 C4 108.6(3) . . ?
C10 Fe1 C4 130.7(3) . . ?
C3 Fe1 C4 40.92(18) . . ?
C2 Fe1 C4 68.58(18) . . ?
C11 Fe1 C4 169.2(3) . . ?
C7 Fe1 C4 148.7(2) . . ?
C6 Fe1 C4 68.3(2) . . ?
C8 Fe1 C4 116.9(2) . . ?
C9 Fe1 C5 131.6(3) . . ?
C10 Fe1 C5 169.9(3) . . ?
C3 Fe1 C5 68.4(2) . . ?
C2 Fe1 C5 68.61(17) . . ?
C11 Fe1 C5 149.8(3) . . ?
C7 Fe1 C5 118.4(2) . . ?
C6 Fe1 C5 40.31(19) . . ?
C8 Fe1 C5 111.1(2) . . ?
C4 Fe1 C5 40.2(2) . . ?
C20 Fe2 C18 68.7(2) . . ?
C20 Fe2 C13 159.9(2) . . ?
C18 Fe2 C13 106.58(19) . . ?
C20 Fe2 C17 158.2(2) . . ?
C18 Fe2 C17 120.0(2) . . ?
C13 Fe2 C17 41.38(16) . . ?
C20 Fe2 C19 41.0(2) . . ?
C18 Fe2 C19 41.1(2) . . ?
C13 Fe2 C19 122.7(2) . . ?
C17 Fe2 C19 157.5(2) . . ?
C20 Fe2 C21 39.1(2) . . ?
C18 Fe2 C21 68.0(2) . . ?
C13 Fe2 C21 159.0(3) . . ?
C17 Fe2 C21 122.2(2) . . ?
C19 Fe2 C21 67.5(2) . . ?
C20 Fe2 C22 67.1(3) . . ?
C18 Fe2 C22 40.5(2) . . ?
C13 Fe2 C22 122.8(2) . . ?
C17 Fe2 C22 105.5(2) . . ?
C19 Fe2 C22 68.0(2) . . ?
C21 Fe2 C22 40.1(2) . . ?
C20 Fe2 C14 124.3(3) . . ?
C18 Fe2 C14 125.1(2) . . ?
C13 Fe2 C14 41.42(17) . . ?
C17 Fe2 C14 69.24(19) . . ?
C19 Fe2 C14 109.5(2) . . ?
C21 Fe2 C14 158.0(2) . . ?
C22 Fe2 C14 161.1(2) . . ?
C20 Fe2 C16 123.8(2) . . ?
C18 Fe2 C16 155.5(2) . . ?
C13 Fe2 C16 68.78(17) . . ?
C17 Fe2 C16 40.61(18) . . ?
C19 Fe2 C16 161.4(3) . . ?
C21 Fe2 C16 107.2(2) . . ?
C22 Fe2 C16 120.4(2) . . ?
C14 Fe2 C16 68.23(19) . . ?
C20 Fe2 C15 109.7(2) . . ?
C18 Fe2 C15 162.7(2) . . ?
C13 Fe2 C15 68.75(18) . . ?
C17 Fe2 C15 68.3(2) . . ?
C19 Fe2 C15 126.3(2) . . ?
C21 Fe2 C15 122.3(2) . . ?
C22 Fe2 C15 156.1(2) . . ?
C14 Fe2 C15 40.50(18) . . ?
C16 Fe2 C15 40.1(2) . . ?
C33 Fe3 C30 68.4(4) . . ?
C33 Fe3 C25 107.8(3) . . ?
C30 Fe3 C25 162.4(3) . . ?
C33 Fe3 C29 41.3(4) . . ?
C30 Fe3 C29 41.9(3) . . ?
C25 Fe3 C29 123.9(3) . . ?
C33 Fe3 C26 122.4(4) . . ?
C30 Fe3 C26 155.6(3) . . ?
C25 Fe3 C26 41.19(18) . . ?
C29 Fe3 C26 159.9(4) . . ?
C33 Fe3 C32 39.8(3) . . ?
C30 Fe3 C32 67.8(4) . . ?
C25 Fe3 C32 121.0(3) . . ?
C29 Fe3 C32 69.0(4) . . ?
C26 Fe3 C32 105.5(3) . . ?
C33 Fe3 C24 124.7(3) . . ?
C30 Fe3 C24 126.1(3) . . ?
C25 Fe3 C24 40.91(17) . . ?
C29 Fe3 C24 109.1(3) . . ?
C26 Fe3 C24 68.53(18) . . ?
C32 Fe3 C24 158.4(3) . . ?
C33 Fe3 C31 66.7(3) . . ?
C30 Fe3 C31 39.9(3) . . ?
C25 Fe3 C31 155.9(3) . . ?
C29 Fe3 C31 68.6(3) . . ?
C26 Fe3 C31 120.2(3) . . ?
C32 Fe3 C31 39.6(3) . . ?
C24 Fe3 C31 161.4(3) . . ?
C33 Fe3 C27 157.2(4) . . ?
C30 Fe3 C27 121.5(3) . . ?
C25 Fe3 C27 68.9(2) . . ?
C29 Fe3 C27 159.1(4) . . ?
C26 Fe3 C27 40.3(2) . . ?
C32 Fe3 C27 121.1(3) . . ?
C24 Fe3 C27 68.55(19) . . ?
C31 Fe3 C27 106.6(3) . . ?
C33 Fe3 C28 161.5(4) . . ?
C30 Fe3 C28 109.0(3) . . ?
C25 Fe3 C28 68.86(19) . . ?
C29 Fe3 C28 124.3(4) . . ?
C26 Fe3 C28 67.9(2) . . ?
C32 Fe3 C28 157.8(3) . . ?
C24 Fe3 C28 40.98(17) . . ?
C31 Fe3 C28 123.9(3) . . ?
C27 Fe3 C28 40.29(19) . . ?
C1 O1 Gd1 160.2(3) . . ?
C1 O1 Gd1 87.9(2) . 2_666 ?
Gd1 O1 Gd1 111.01(9) . 2_666 ?
C1 O2 Gd1 101.4(2) . 2_666 ?
C12 O3 Gd1 91.8(2) . . ?
C12 O4 Gd1 96.0(3) . . ?
C23 O5 Gd1 91.9(2) . . ?
C23 O6 Gd1 94.3(2) . . ?
O2 C1 O1 119.2(4) . . ?
O2 C1 C2 119.4(4) . . ?
O1 C1 C2 121.4(4) . . ?
O2 C1 Gd1 53.46(19) . 2_666 ?
O1 C1 Gd1 65.7(2) . 2_666 ?
C2 C1 Gd1 172.8(3) . 2_666 ?
C3 C2 C6 107.6(4) . . ?
C3 C2 C1 127.6(4) . . ?
C6 C2 C1 124.4(4) . . ?
C3 C2 Fe1 69.6(3) . . ?
C6 C2 Fe1 69.4(2) . . ?
C1 C2 Fe1 121.0(3) . . ?
C4 C3 C2 107.7(5) . . ?
C4 C3 Fe1 69.8(3) . . ?
C2 C3 Fe1 69.6(2) . . ?
C5 C4 C3 108.7(5) . . ?
C5 C4 Fe1 70.6(3) . . ?
C3 C4 Fe1 69.3(3) . . ?
C4 C5 C6 108.3(4) . . ?
C4 C5 Fe1 69.1(3) . . ?
C6 C5 Fe1 68.9(2) . . ?
C5 C6 C2 107.7(4) . . ?
C5 C6 Fe1 70.7(3) . . ?
C2 C6 Fe1 69.1(2) . . ?
C8 C7 C11 107.9(6) . . ?
C8 C7 Fe1 70.2(3) . . ?
C11 C7 Fe1 69.7(3) . . ?
C9 C8 C7 108.7(6) . . ?
C9 C8 Fe1 69.3(3) . . ?
C7 C8 Fe1 70.5(3) . . ?
C8 C9 C10 108.1(6) . . ?
C8 C9 Fe1 71.3(4) . . ?
C10 C9 Fe1 69.5(4) . . ?
C11 C10 C9 107.3(6) . . ?
C11 C10 Fe1 71.1(4) . . ?
C9 C10 Fe1 69.6(4) . . ?
C10 C11 C7 108.0(6) . . ?
C10 C11 Fe1 69.1(4) . . ?
C7 C11 Fe1 70.2(3) . . ?
O4 C12 O3 119.3(4) . . ?
O4 C12 C13 120.2(4) . . ?
O3 C12 C13 120.6(4) . . ?
O4 C12 Gd1 57.7(2) . . ?
O3 C12 Gd1 61.7(2) . . ?
C13 C12 Gd1 176.6(3) . . ?
C17 C13 C14 107.1(4) . . ?
C17 C13 C12 126.4(4) . . ?
C14 C13 C12 126.2(4) . . ?
C17 C13 Fe2 69.2(2) . . ?
C14 C13 Fe2 69.7(2) . . ?
C12 C13 Fe2 122.1(3) . . ?
C15 C14 C13 107.5(4) . . ?
C15 C14 Fe2 70.1(3) . . ?
C13 C14 Fe2 68.9(2) . . ?
C16 C15 C14 108.7(4) . . ?
C16 C15 Fe2 69.7(3) . . ?
C14 C15 Fe2 69.4(3) . . ?
C15 C16 C17 108.7(4) . . ?
C15 C16 Fe2 70.2(3) . . ?
C17 C16 Fe2 69.1(3) . . ?
C16 C17 C13 107.9(4) . . ?
C16 C17 Fe2 70.3(2) . . ?
C13 C17 Fe2 69.4(2) . . ?
C22 C18 C19 106.9(5) . . ?
C22 C18 Fe2 70.3(3) . . ?
C19 C18 Fe2 69.7(3) . . ?
C18 C19 C20 106.8(5) . . ?
C18 C19 Fe2 69.2(3) . . ?
C20 C19 Fe2 69.2(3) . . ?
C21 C20 C19 108.9(6) . . ?
C21 C20 Fe2 70.9(3) . . ?
C19 C20 Fe2 69.9(3) . . ?
C20 C21 C22 109.2(6) . . ?
C20 C21 Fe2 70.0(3) . . ?
C22 C21 Fe2 70.2(3) . . ?
C21 C22 C18 108.2(6) . . ?
C21 C22 Fe2 69.7(3) . . ?
C18 C22 Fe2 69.1(3) . . ?
O6 C23 O5 119.5(4) . . ?
O6 C23 C24 119.4(4) . . ?
O5 C23 C24 121.1(4) . . ?
O6 C23 Gd1 58.8(2) . . ?
O5 C23 Gd1 61.1(2) . . ?
C24 C23 Gd1 174.2(3) . . ?
C25 C24 C28 108.1(4) . . ?
C25 C24 C23 127.5(4) . . ?
C28 C24 C23 124.4(4) . . ?
C25 C24 Fe3 69.0(3) . . ?
C28 C24 Fe3 70.5(3) . . ?
C23 C24 Fe3 124.3(3) . . ?
C24 C25 C26 107.2(4) . . ?
C24 C25 Fe3 70.1(2) . . ?
C26 C25 Fe3 69.7(3) . . ?
C27 C26 C25 108.8(4) . . ?
C27 C26 Fe3 70.4(3) . . ?
C25 C26 Fe3 69.1(3) . . ?
C26 C27 C28 108.3(4) . . ?
C26 C27 Fe3 69.3(3) . . ?
C28 C27 Fe3 70.5(3) . . ?
C27 C28 C24 107.6(4) . . ?
C27 C28 Fe3 69.2(3) . . ?
C24 C28 Fe3 68.6(3) . . ?
C33 C29 C30 104.2(7) . . ?
C33 C29 Fe3 68.7(4) . . ?
C30 C29 Fe3 68.9(4) . . ?
C31 C30 C29 108.2(9) . . ?
C31 C30 Fe3 71.1(4) . . ?
C29 C30 Fe3 69.3(4) . . ?
C30 C31 C32 109.8(8) . . ?
C30 C31 Fe3 69.0(4) . . ?
C32 C31 Fe3 70.3(4) . . ?
C33 C32 C31 107.1(9) . . ?
C33 C32 Fe3 68.5(5) . . ?
C31 C32 Fe3 70.1(5) . . ?
C32 C33 C29 110.7(9) . . ?
C32 C33 Fe3 71.7(5) . . ?
C29 C33 Fe3 70.0(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O2 2.366(3) 2_666 ?
Gd1 O1 2.366(3) . ?
Gd1 O1W 2.390(3) . ?
Gd1 O6 2.392(3) . ?
Gd1 O2W 2.407(3) . ?
Gd1 O4 2.414(3) . ?
Gd1 O5 2.443(3) . ?
Gd1 O3 2.502(3) . ?
Gd1 O1 2.634(3) 2_666 ?
Gd1 C23 2.788(4) . ?
Gd1 C12 2.840(4) . ?
Gd1 C1 2.887(4) 2_666 ?
Fe1 C9 2.002(6) . ?
Fe1 C10 2.001(6) . ?
Fe1 C3 2.026(4) . ?
Fe1 C2 2.025(4) . ?
Fe1 C11 2.026(5) . ?
Fe1 C7 2.032(5) . ?
Fe1 C6 2.029(5) . ?
Fe1 C8 2.028(5) . ?
Fe1 C4 2.033(5) . ?
Fe1 C5 2.052(5) . ?
Fe2 C20 2.015(5) . ?
Fe2 C18 2.018(5) . ?
Fe2 C13 2.021(4) . ?
Fe2 C17 2.020(4) . ?
Fe2 C19 2.024(5) . ?
Fe2 C21 2.026(5) . ?
Fe2 C22 2.033(5) . ?
Fe2 C14 2.033(4) . ?
Fe2 C16 2.036(5) . ?
Fe2 C15 2.042(5) . ?
Fe3 C33 1.998(7) . ?
Fe3 C30 2.009(6) . ?
Fe3 C25 2.011(5) . ?
Fe3 C29 2.015(6) . ?
Fe3 C26 2.020(5) . ?
Fe3 C32 2.038(8) . ?
Fe3 C24 2.025(4) . ?
Fe3 C31 2.035(7) . ?
Fe3 C27 2.034(5) . ?
Fe3 C28 2.050(5) . ?
O1 C1 1.284(4) . ?
O1 Gd1 2.634(3) 2_666 ?
O2 C1 1.253(5) . ?
O2 Gd1 2.366(3) 2_666 ?
O3 C12 1.269(5) . ?
O4 C12 1.263(5) . ?
O5 C23 1.266(5) . ?
O6 C23 1.262(5) . ?
C1 C2 1.460(6) . ?
C1 Gd1 2.887(4) 2_666 ?
C2 C3 1.412(7) . ?
C2 C6 1.439(6) . ?
C3 C4 1.419(6) . ?
C4 C5 1.404(7) . ?
C5 C6 1.406(7) . ?
C7 C8 1.368(9) . ?
C7 C11 1.393(8) . ?
C8 C9 1.359(9) . ?
C9 C10 1.402(10) . ?
C10 C11 1.369(10) . ?
C12 C13 1.458(6) . ?
C13 C17 1.428(6) . ?
C13 C14 1.434(6) . ?
C14 C15 1.410(6) . ?
C15 C16 1.397(7) . ?
C16 C17 1.407(6) . ?
C18 C22 1.403(7) . ?
C18 C19 1.420(8) . ?
C19 C20 1.414(8) . ?
C20 C21 1.353(8) . ?
C21 C22 1.391(8) . ?
C23 C24 1.469(6) . ?
C24 C25 1.411(6) . ?
C24 C28 1.426(6) . ?
C25 C26 1.418(6) . ?
C26 C27 1.397(7) . ?
C27 C28 1.407(7) . ?
C29 C33 1.416(12) . ?
C29 C30 1.438(11) . ?
C30 C31 1.380(11) . ?
C31 C32 1.381(11) . ?
C32 C33 1.374(11) . ?
C34 O7 1.332(8) . ?
