#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:08:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179828 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/24/7012437.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_7012437
loop_
_publ_author_name
'Costes, Jean-Pierre'
'Dahan, Françoise'
'Dumestre, Frédéric'
'Modesto Clemente-Juan, Juan'
'Garcia-Tojal, Javier'
'Tuchagues, Jean-Pierre'
_publ_section_title
;
 Coordination of gadolinium(iii) ions with a preformed µ-oxo
 diiron(iii) complex: structural and magnetic data
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              464
_journal_paper_doi               10.1039/b210950f
_journal_year                    2003
_chemical_formula_sum            'C39 H42 Fe2 Gd2 N10 O28'
_chemical_formula_weight         1525.03
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.589(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.346(2)
_cell_length_b                   17.3716(16)
_cell_length_c                   19.625(2)
_cell_measurement_temperature    140(2)
_cell_volume                     5142.6(10)
_computing_cell_refinement       'STOE-IPDS software (Stoe, 2.93, 1997)'
_computing_data_collection       'STOE-IPDS software (Stoe, 2.93, 1997)'
_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       'Imaging Plate Detector System'
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40916
_diffrn_reflns_theta_full        24.17
_diffrn_reflns_theta_max         24.17
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    3.201
_exptl_absorpt_correction_T_max  0.7161
_exptl_absorpt_correction_T_min  0.4317
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-SHAPE (Stoe & Cie, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.298
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         8134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0568P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0572
_reflns_number_gt                6713
_reflns_number_total             8134
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210950f.txt
_cod_data_source_block           du0
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5142.7(10)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7012437
loop_
_symmetry_equiv_pos_as_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.424284(8) 0.871733(7) 0.136706(6) 0.02704(6) Uani 1 d . . .
Fe1 Fe 0.55120(2) 0.72056(2) 0.223709(18) 0.02726(9) Uani 1 d . . .
O1A O 0.54519(12) 0.78377(11) 0.14184(9) 0.0328(4) Uani 1 d . . .
C1A C 0.59791(18) 0.77879(16) 0.09323(14) 0.0350(6) Uani 1 d . . .
C2A C 0.56308(18) 0.81103(16) 0.02912(14) 0.0335(6) Uani 1 d . . .
C3A C 0.61345(19) 0.80828(17) -0.02312(15) 0.0381(6) Uani 1 d . . .
H3A H 0.5929 0.8342 -0.0656 0.042 Uiso 1 calc R . .
C4A C 0.69335(18) 0.76825(16) -0.01424(14) 0.0336(6) Uani 1 d . . .
H4A H 0.7248 0.7634 -0.0514 0.037 Uiso 1 calc R . .
C5A C 0.72581(19) 0.73595(16) 0.04922(14) 0.0357(6) Uani 1 d . . .
H5A H 0.7815 0.7104 0.0562 0.039 Uiso 1 calc R . .
C6A C 0.67852(17) 0.73983(15) 0.10395(13) 0.0315(6) Uani 1 d . . .
C7A C 0.71853(17) 0.70406(15) 0.16844(13) 0.0298(5) Uani 1 d . . .
H7A H 0.7768 0.6840 0.1720 0.033 Uiso 1 calc R . .
O3A O 0.48156(11) 0.84653(10) 0.02467(9) 0.0276(4) Uani 1 d . . .
C8A C 0.4430(2) 0.88497(18) -0.03889(16) 0.0421(7) Uani 1 d . . .
H8A1 H 0.3886 0.9114 -0.0327 0.046 Uiso 1 calc R . .
H8A2 H 0.4290 0.8470 -0.0762 0.046 Uiso 1 calc R . .
H8A3 H 0.4853 0.9226 -0.0509 0.046 Uiso 1 calc R . .
N1A N 0.68077(14) 0.69746(12) 0.22131(10) 0.0276(4) Uani 1 d . . .
C9A C 0.71871(19) 0.66308(17) 0.28808(13) 0.0371(6) Uani 1 d . . .
H9A1 H 0.7839 0.6593 0.2923 0.041 Uiso 1 calc R . .
H9A2 H 0.6950 0.6104 0.2905 0.041 Uiso 1 calc R . .
C10A C 0.69750(17) 0.70964(17) 0.34609(14) 0.0357(6) Uani 1 d . . .
H10A H 0.7075 0.6792 0.3895 0.039 Uiso 1 calc R . .
H10B H 0.7355 0.7561 0.3533 0.039 Uiso 1 calc R . .
N2A N 0.60419(13) 0.73160(12) 0.32725(10) 0.0273(4) Uani 1 d . . .
O2A O 0.46409(11) 0.79551(10) 0.23945(9) 0.0258(4) Uani 1 d . . .
C11A C 0.43125(19) 0.80705(17) 0.29851(15) 0.0364(6) Uani 1 d . . .
C12A C 0.34491(19) 0.83572(17) 0.29023(14) 0.0356(6) Uani 1 d . . .
C13A C 0.3046(2) 0.85213(17) 0.34673(15) 0.0396(6) Uani 1 d . . .
H13A H 0.2460 0.8720 0.3405 0.044 Uiso 1 calc R . .
C14A C 0.35310(18) 0.83842(16) 0.41211(14) 0.0350(6) Uani 1 d . . .
H14A H 0.3293 0.8515 0.4520 0.039 Uiso 1 calc R . .
C15A C 0.43686(19) 0.80547(17) 0.41940(15) 0.0375(6) Uani 1 d . . .
H15A H 0.4673 0.7939 0.4649 0.041 Uiso 1 calc R . .
C16A C 0.47900(18) 0.78837(16) 0.36404(13) 0.0321(6) Uani 1 d . . .
C17A C 0.56693(18) 0.75680(16) 0.37656(14) 0.0349(6) Uani 1 d D . .
H17A H 0.5988 0.7544 0.4229 0.038 Uiso 1 calc R . .
O4A O 0.30863(13) 0.84967(11) 0.22160(10) 0.0353(4) Uani 1 d . . .
C18A C 0.2147(2) 0.8655(2) 0.20481(18) 0.0475(7) Uani 1 d . . .
H18A H 0.1973 0.8742 0.1548 0.052 Uiso 1 calc R . .
H18B H 0.2013 0.9115 0.2299 0.052 Uiso 1 calc R . .
H18C H 0.1817 0.8215 0.2184 0.052 Uiso 1 calc R . .
O5A O 0.32604(14) 0.98113(12) 0.15347(11) 0.0438(5) Uani 1 d . . .
O6A O 0.37963(13) 0.98642(11) 0.06257(10) 0.0376(4) Uani 1 d . . .
N3A N 0.32484(16) 1.01622(15) 0.09653(12) 0.0390(6) Uani 1 d . . .
O7A O 0.27670(14) 1.07076(13) 0.07998(11) 0.0452(5) Uani 1 d . . .
O8A O 0.55427(13) 0.95246(12) 0.13160(10) 0.0395(4) Uani 1 d . . .
O9A O 0.50251(13) 0.96259(12) 0.22579(10) 0.0370(4) Uani 1 d . . .
N4A N 0.56046(17) 0.98132(16) 0.19092(13) 0.0444(6) Uani 1 d . . .
O10A O 0.61193(15) 1.03256(14) 0.21146(11) 0.0493(5) Uani 1 d . . .
O11A O 0.36287(13) 0.74357(12) 0.10002(10) 0.0387(4) Uani 1 d . . .
O12A O 0.28895(12) 0.84000(11) 0.05368(9) 0.0338(4) Uani 1 d . . .
N5A N 0.29724(18) 0.76780(16) 0.05626(14) 0.0461(6) Uani 1 d . . .
O13A O 0.24645(14) 0.72408(13) 0.01888(11) 0.0459(5) Uani 1 d . . .
O0 O 0.49655(12) 0.63187(10) 0.20405(10) 0.0312(4) Uani 1 d . . .
Gd2 Gd 0.547910(8) 0.386122(7) 0.243689(6) 0.02534(6) Uani 1 d . . .
Fe2 Fe 0.42414(2) 0.55727(2) 0.219383(18) 0.02817(9) Uani 1 d . . .
O1B O 0.43862(12) 0.46347(11) 0.16834(9) 0.0320(4) Uani 1 d . . .
C1B C 0.4106(2) 0.45652(18) 0.09808(15) 0.0390(6) Uani 1 d . . .
C2B C 0.46258(17) 0.41248(16) 0.06200(13) 0.0313(6) Uani 1 d . . .
C3B C 0.44369(19) 0.40741(17) -0.01054(15) 0.0370(6) Uani 1 d . . .
H3B H 0.4796 0.3779 -0.0354 0.041 Uiso 1 calc R . .
C4B C 0.37033(18) 0.44741(16) -0.04418(14) 0.0347(6) Uani 1 d . . .
H4B H 0.3560 0.4451 -0.0933 0.038 Uiso 1 calc R . .
C5B C 0.31680(19) 0.49075(17) -0.00911(14) 0.0368(6) Uani 1 d . . .
H5B H 0.2666 0.5169 -0.0342 0.040 Uiso 1 calc R . .
C6B C 0.33652(18) 0.49609(17) 0.06299(14) 0.0356(6) Uani 1 d . . .
C7B C 0.28007(18) 0.54682(16) 0.09398(13) 0.0351(6) Uani 1 d . . .
H7B H 0.2249 0.5632 0.0677 0.039 Uiso 1 calc R . .
O3B O 0.53437(12) 0.37852(10) 0.10411(9) 0.0289(4) Uani 1 d . . .
C8B C 0.5920(2) 0.33412(18) 0.06988(15) 0.0426(7) Uani 1 d . . .
H8B1 H 0.6397 0.3121 0.1044 0.047 Uiso 1 calc R . .
H8B2 H 0.6176 0.3673 0.0383 0.047 Uiso 1 calc R . .
H8B3 H 0.5583 0.2926 0.0434 0.047 Uiso 1 calc R . .
N1B N 0.30390(14) 0.56987(13) 0.15662(11) 0.0319(5) Uani 1 d . . .
C9B C 0.2500(2) 0.62676(16) 0.18407(15) 0.0394(7) Uani 1 d . . .
H9B1 H 0.1867 0.6165 0.1653 0.043 Uiso 1 calc R . .
H9B2 H 0.2644 0.6785 0.1682 0.043 Uiso 1 calc R . .
C10B C 0.26383(19) 0.62632(17) 0.26018(15) 0.0392(7) Uani 1 d . . .
H10C H 0.2567 0.6792 0.2772 0.043 Uiso 1 calc R . .
H10D H 0.2187 0.5931 0.2755 0.043 Uiso 1 calc R . .
N2B N 0.35222(14) 0.59782(13) 0.28956(11) 0.0326(5) Uani 1 d . . .
O2B O 0.48986(11) 0.49527(11) 0.29321(9) 0.0303(4) Uani 1 d . . .
C11B C 0.51864(19) 0.52520(17) 0.35798(15) 0.0383(6) Uani 1 d . . .
C12B C 0.60237(18) 0.50112(17) 0.39205(14) 0.0350(6) Uani 1 d . . .
C13B C 0.63388(18) 0.53013(16) 0.45966(13) 0.0337(6) Uani 1 d . . .
H13B H 0.6891 0.5126 0.4848 0.037 Uiso 1 calc R . .
C14B C 0.58547(18) 0.58368(17) 0.48973(14) 0.0352(6) Uani 1 d . . .
H14B H 0.6107 0.6086 0.5318 0.039 Uiso 1 calc R . .
C15B C 0.49932(19) 0.59997(17) 0.45694(15) 0.0365(6) Uani 1 d . . .
H15B H 0.4614 0.6276 0.4814 0.040 Uiso 1 calc R . .
C16B C 0.46706(18) 0.57652(16) 0.38859(14) 0.0346(6) Uani 1 d . . .
C17B C 0.38283(19) 0.60630(16) 0.35413(14) 0.0344(6) Uani 1 d D . .
H17B H 0.3479 0.6339 0.3811 0.038 Uiso 1 calc R . .
O4B O 0.64708(13) 0.45252(11) 0.35407(10) 0.0361(4) Uani 1 d . . .
C18B C 0.73738(18) 0.43738(18) 0.38349(14) 0.0386(7) Uani 1 d . . .
H18D H 0.7639 0.4053 0.3517 0.042 Uiso 1 calc R . .
H18E H 0.7405 0.4104 0.4277 0.042 Uiso 1 calc R . .
H18F H 0.7699 0.4861 0.3914 0.042 Uiso 1 calc R . .
O5B O 0.48454(13) 0.35141(12) 0.34896(10) 0.0361(4) Uani 1 d . . .
O6B O 0.60496(13) 0.28901(12) 0.33335(10) 0.0384(4) Uani 1 d . . .
N3B N 0.54835(18) 0.30521(15) 0.37039(13) 0.0434(6) Uani 1 d . . .
O7B O 0.55021(15) 0.27190(13) 0.42637(11) 0.0472(5) Uani 1 d . . .
O8B O 0.42497(12) 0.29363(11) 0.21045(9) 0.0333(4) Uani 1 d . . .
O9B O 0.55594(12) 0.25022(11) 0.19723(9) 0.0333(4) Uani 1 d . . .
N4B N 0.47501(17) 0.23871(15) 0.19686(13) 0.0425(6) Uani 1 d . . .
O10B O 0.43920(15) 0.17476(14) 0.18370(11) 0.0501(5) Uani 1 d . . .
O11B O 0.69473(14) 0.36558(12) 0.22396(11) 0.0423(5) Uani 1 d . . .
O12B O 0.64720(13) 0.48315(11) 0.20546(10) 0.0368(4) Uani 1 d . . .
N5B N 0.70478(15) 0.43299(14) 0.20045(12) 0.0334(5) Uani 1 d . . .
O13B O 0.76958(15) 0.44576(13) 0.17368(11) 0.0462(5) Uani 1 d . . .
O1S O 0.07125(17) 0.56531(15) 0.07977(13) 0.0553(6) Uani 1 d . . .
C1S C 0.0099(3) 0.5533(2) 0.1084(2) 0.0562(9) Uani 1 d . . .
C2S C -0.0510(3) 0.4873(2) 0.0861(2) 0.0608(9) Uani 1 d . . .
H2S1 H -0.0281 0.4569 0.0511 0.067 Uiso 1 calc R . .
H2S2 H -0.1101 0.5068 0.0662 0.067 Uiso 1 calc R . .
H2S3 H -0.0547 0.4547 0.1262 0.067 Uiso 1 calc R . .
C3S C -0.0103(3) 0.6081(2) 0.1612(2) 0.0616(10) Uani 1 d . . .
H3S1 H 0.0360 0.6476 0.1698 0.068 Uiso 1 calc R . .
H3S2 H -0.0124 0.5803 0.2043 0.068 Uiso 1 calc R . .
H3S3 H -0.0678 0.6325 0.1443 0.068 Uiso 1 calc R . .
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
O1A Gd1 O2A 62.32(6) . . ?
O1A Gd1 O8A 74.74(7) . . ?
O2A Gd1 O8A 105.46(6) . . ?
O1A Gd1 O12A 116.08(6) . . ?
O2A Gd1 O12A 119.23(6) . . ?
O8A Gd1 O12A 134.08(6) . . ?
O1A Gd1 O11A 71.83(6) . . ?
O2A Gd1 O11A 76.82(6) . . ?
O8A Gd1 O11A 140.48(7) . . ?
O12A Gd1 O11A 51.24(7) . . ?
O1A Gd1 O5A 165.46(7) . . ?
O2A Gd1 O5A 112.23(6) . . ?
O8A Gd1 O5A 94.92(7) . . ?
O12A Gd1 O5A 78.45(7) . . ?
O11A Gd1 O5A 121.27(7) . . ?
O1A Gd1 O6A 131.65(6) . . ?
O2A Gd1 O6A 159.24(6) . . ?
O8A Gd1 O6A 69.96(7) . . ?
O12A Gd1 O6A 71.53(6) . . ?
O11A Gd1 O6A 120.10(6) . . ?
O5A Gd1 O6A 49.94(7) . . ?
O1A Gd1 O9A 96.03(6) . . ?
O2A Gd1 O9A 75.18(6) . . ?
O8A Gd1 O9A 51.47(6) . . ?
O12A Gd1 O9A 147.88(6) . . ?
O11A Gd1 O9A 151.97(6) . . ?
O5A Gd1 O9A 69.44(7) . . ?
O6A Gd1 O9A 87.05(6) . . ?
O1A Gd1 O3A 62.56(6) . . ?
O2A Gd1 O3A 123.75(6) . . ?
O8A Gd1 O3A 69.62(6) . . ?
O12A Gd1 O3A 76.88(6) . . ?
O11A Gd1 O3A 76.57(6) . . ?
O5A Gd1 O3A 123.98(6) . . ?
O6A Gd1 O3A 74.63(6) . . ?
O9A Gd1 O3A 121.01(6) . . ?
O1A Gd1 O4A 118.72(6) . . ?
O2A Gd1 O4A 59.50(6) . . ?
O8A Gd1 O4A 138.07(6) . . ?
O12A Gd1 O4A 78.70(6) . . ?
O11A Gd1 O4A 77.96(6) . . ?
O5A Gd1 O4A 62.55(6) . . ?
O6A Gd1 O4A 109.63(6) . . ?
O9A Gd1 O4A 86.74(6) . . ?
O3A Gd1 O4A 152.26(6) . . ?
O0 Fe1 O2A 107.99(8) . . ?
O0 Fe1 O1A 111.48(8) . . ?
O2A Fe1 O1A 79.71(7) . . ?
O0 Fe1 N1A 104.47(9) . . ?
O2A Fe1 N1A 147.52(8) . . ?
O1A Fe1 N1A 89.45(8) . . ?
O0 Fe1 N2A 112.59(9) . . ?
O2A Fe1 N2A 86.48(8) . . ?
O1A Fe1 N2A 135.93(8) . . ?
N1A Fe1 N2A 80.26(8) . . ?
C1A O1A Fe1 127.00(17) . . ?
C1A O1A Gd1 124.55(16) . . ?
Fe1 O1A Gd1 108.42(8) . . ?
O1A C1A C2A 115.4(2) . . ?
O1A C1A C6A 123.4(2) . . ?
C2A C1A C6A 121.0(3) . . ?
O3A C2A C1A 115.4(2) . . ?
O3A C2A C3A 125.9(2) . . ?
C1A C2A C3A 118.6(3) . . ?
C4A C3A C2A 121.3(3) . . ?
C5A C4A C3A 118.8(3) . . ?
C4A C5A C6A 121.5(3) . . ?
C1A C6A C5A 118.5(2) . . ?
C1A C6A C7A 124.4(2) . . ?
C5A C6A C7A 117.0(2) . . ?
N1A C7A C6A 124.4(2) . . ?
C2A O3A C8A 118.9(2) . . ?
C2A O3A Gd1 118.23(15) . . ?
C8A O3A Gd1 120.96(16) . . ?
C7A N1A C9A 126.7(2) . . ?
C7A N1A Fe1 126.07(18) . . ?
C9A N1A Fe1 106.84(16) . . ?
N1A C9A C10A 111.0(2) . . ?
N2A C10A C9A 107.0(2) . . ?
C17A N2A C10A 116.6(2) . . ?
C17A N2A Fe1 128.71(18) . . ?
C10A N2A Fe1 114.64(15) . . ?
C11A O2A Fe1 127.67(16) . . ?
C11A O2A Gd1 123.94(15) . . ?
Fe1 O2A Gd1 108.36(7) . . ?
O2A C11A C16A 122.4(2) . . ?
O2A C11A C12A 116.4(2) . . ?
C16A C11A C12A 121.1(3) . . ?
O4A C12A C13A 125.5(3) . . ?
O4A C12A C11A 112.3(2) . . ?
C13A C12A C11A 122.0(3) . . ?
C14A C13A C12A 117.5(3) . . ?
C13A C14A C15A 119.8(3) . . ?
C14A C15A C16A 124.0(3) . . ?
C15A C16A C11A 115.3(3) . . ?
C15A C16A C17A 120.3(2) . . ?
C11A C16A C17A 124.4(2) . . ?
N2A C17A C16A 122.3(2) . . ?
C12A O4A C18A 117.5(2) . . ?
C12A O4A Gd1 115.95(16) . . ?
C18A O4A Gd1 125.39(17) . . ?
N3A O5A Gd1 99.30(16) . . ?
N3A O6A Gd1 99.01(15) . . ?
O7A N3A O5A 121.5(2) . . ?
O7A N3A O6A 127.4(2) . . ?
O5A N3A O6A 111.1(2) . . ?
N4A O8A Gd1 96.55(16) . . ?
N4A O9A Gd1 94.56(16) . . ?
O10A N4A O8A 122.5(3) . . ?
O10A N4A O9A 119.5(2) . . ?
O8A N4A O9A 117.4(2) . . ?
N5A O11A Gd1 96.37(17) . . ?
N5A O12A Gd1 97.46(16) . . ?
O13A N5A O12A 122.8(3) . . ?
O13A N5A O11A 122.4(3) . . ?
O12A N5A O11A 114.8(2) . . ?
Fe1 O0 Fe2 153.10(12) . . ?
O2B Gd2 O11B 128.51(7) . . ?
O2B Gd2 O1B 62.53(6) . . ?
O11B Gd2 O1B 123.51(7) . . ?
O2B Gd2 O8B 107.52(6) . . ?
O11B Gd2 O8B 123.94(7) . . ?
O1B Gd2 O8B 77.92(6) . . ?
O2B Gd2 O6B 111.27(6) . . ?
O11B Gd2 O6B 78.00(7) . . ?
O1B Gd2 O6B 157.45(6) . . ?
O8B Gd2 O6B 84.14(6) . . ?
O2B Gd2 O12B 83.04(6) . . ?
O11B Gd2 O12B 53.15(7) . . ?
O1B Gd2 O12B 80.42(6) . . ?
O8B Gd2 O12B 147.52(6) . . ?
O6B Gd2 O12B 121.40(7) . . ?
O2B Gd2 O5B 67.95(6) . . ?
O11B Gd2 O5B 128.18(7) . . ?
O1B Gd2 O5B 107.77(6) . . ?
O8B Gd2 O5B 70.69(6) . . ?
O6B Gd2 O5B 52.60(6) . . ?
O12B Gd2 O5B 139.83(6) . . ?
O2B Gd2 O9B 159.06(6) . . ?
O11B Gd2 O9B 72.12(6) . . ?
O1B Gd2 O9B 111.66(6) . . ?
O8B Gd2 O9B 52.18(6) . . ?
O6B Gd2 O9B 65.70(6) . . ?
O12B Gd2 O9B 116.74(6) . . ?
O5B Gd2 O9B 97.10(6) . . ?
O2B Gd2 O4B 61.60(6) . . ?
O11B Gd2 O4B 77.38(7) . . ?
O1B Gd2 O4B 118.83(6) . . ?
O8B Gd2 O4B 142.03(6) . . ?
O6B Gd2 O4B 69.12(6) . . ?
O12B Gd2 O4B 70.21(6) . . ?
O5B Gd2 O4B 71.67(6) . . ?
O9B Gd2 O4B 129.37(6) . . ?
O2B Gd2 O3B 119.13(6) . . ?
O11B Gd2 O3B 74.20(7) . . ?
O1B Gd2 O3B 59.71(6) . . ?
O8B Gd2 O3B 77.80(6) . . ?
O6B Gd2 O3B 129.45(6) . . ?
O12B Gd2 O3B 70.41(6) . . ?
O5B Gd2 O3B 148.13(6) . . ?
O9B Gd2 O3B 65.93(5) . . ?
O4B Gd2 O3B 140.09(6) . . ?
O0 Fe2 O2B 106.15(8) . . ?
O0 Fe2 O1B 113.02(8) . . ?
O2B Fe2 O1B 79.99(8) . . ?
O0 Fe2 N1B 110.29(9) . . ?
O2B Fe2 N1B 143.52(8) . . ?
O1B Fe2 N1B 87.42(8) . . ?
O0 Fe2 N2B 107.25(9) . . ?
O2B Fe2 N2B 87.65(8) . . ?
O1B Fe2 N2B 139.70(9) . . ?
N1B Fe2 N2B 80.13(8) . . ?
C1B O1B Fe2 123.12(17) . . ?
C1B O1B Gd2 128.10(17) . . ?
Fe2 O1B Gd2 106.34(8) . . ?
O1B C1B C2B 117.2(3) . . ?
O1B C1B C6B 121.9(3) . . ?
C2B C1B C6B 120.7(3) . . ?
O3B C2B C1B 113.5(2) . . ?
O3B C2B C3B 125.0(2) . . ?
C1B C2B C3B 121.4(3) . . ?
C4B C3B C2B 116.8(3) . . ?
C3B C4B C5B 122.7(3) . . ?
C4B C5B C6B 120.1(3) . . ?
C5B C6B C1B 118.2(3) . . ?
C5B C6B C7B 115.6(3) . . ?
C1B C6B C7B 126.1(3) . . ?
N1B C7B C6B 120.5(3) . . ?
C2B O3B C8B 116.3(2) . . ?
C2B O3B Gd2 119.20(15) . . ?
C8B O3B Gd2 124.14(16) . . ?
C7B N1B C9B 119.1(2) . . ?
C7B N1B Fe2 127.96(19) . . ?
C9B N1B Fe2 111.29(17) . . ?
N1B C9B C10B 112.8(2) . . ?
N2B C10B C9B 110.7(2) . . ?
C17B N2B C10B 119.9(2) . . ?
C17B N2B Fe2 124.29(19) . . ?
C10B N2B Fe2 115.40(17) . . ?
C11B O2B Fe2 121.26(17) . . ?
C11B O2B Gd2 126.95(16) . . ?
Fe2 O2B Gd2 108.72(8) . . ?
O2B C11B C16B 121.9(3) . . ?
O2B C11B C12B 116.2(2) . . ?
C16B C11B C12B 121.9(3) . . ?
O4B C12B C11B 115.2(2) . . ?
O4B C12B C13B 127.0(2) . . ?
C11B C12B C13B 117.8(3) . . ?
C14B C13B C12B 121.3(3) . . ?
C13B C14B C15B 118.5(3) . . ?
C14B C15B C16B 121.5(3) . . ?
C11B C16B C15B 117.9(3) . . ?
C11B C16B C17B 123.9(3) . . ?
C15B C16B C17B 118.3(3) . . ?
N2B C17B C16B 124.0(3) . . ?
C12B O4B C18B 115.8(2) . . ?
C12B O4B Gd2 115.73(15) . . ?
C18B O4B Gd2 128.04(16) . . ?
N3B O5B Gd2 91.86(15) . . ?
N3B O6B Gd2 93.80(16) . . ?
O7B N3B O6B 120.1(3) . . ?
O7B N3B O5B 118.5(2) . . ?
O6B N3B O5B 121.2(2) . . ?
N4B O8B Gd2 94.66(15) . . ?
N4B O9B Gd2 92.11(15) . . ?
O10B N4B O9B 122.8(3) . . ?
O10B N4B O8B 116.6(2) . . ?
O9B N4B O8B 120.6(2) . . ?
N5B O11B Gd2 95.85(16) . . ?
N5B O12B Gd2 91.85(15) . . ?
O13B N5B O12B 123.0(2) . . ?
O13B N5B O11B 118.8(2) . . ?
O12B N5B O11B 118.3(2) . . ?
O1S C1S C3S 119.9(4) . . ?
O1S C1S C2S 119.9(4) . . ?
C3S C1S C2S 119.9(3) . . ?
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 O1A 2.3915(18) . ?
Gd1 O2A 2.3957(17) . ?
Gd1 O8A 2.455(2) . ?
Gd1 O12A 2.4553(18) . ?
Gd1 O11A 2.473(2) . ?
Gd1 O5A 2.485(2) . ?
Gd1 O6A 2.4879(19) . ?
Gd1 O9A 2.493(2) . ?
Gd1 O3A 2.5512(17) . ?
Gd1 O4A 2.6757(19) . ?
Fe1 O0 1.7627(18) . ?
Fe1 O2A 1.9313(17) . ?
Fe1 O1A 1.9342(18) . ?
Fe1 N1A 2.037(2) . ?
Fe1 N2A 2.054(2) . ?
O1A C1A 1.362(3) . ?
C1A C2A 1.391(4) . ?
C1A C6A 1.392(4) . ?
C2A O3A 1.383(3) . ?
C2A C3A 1.394(4) . ?
C3A C4A 1.393(4) . ?
C4A C5A 1.373(4) . ?
C5A C6A 1.404(4) . ?
C6A C7A 1.442(4) . ?
C7A N1A 1.283(3) . ?
O3A C8A 1.442(4) . ?
N1A C9A 1.460(3) . ?
C9A C10A 1.481(4) . ?
C10A N2A 1.462(3) . ?
N2A C17A 1.288(3) . ?
O2A C11A 1.361(3) . ?
C11A C16A 1.396(4) . ?
C11A C12A 1.397(4) . ?
C12A O4A 1.381(3) . ?
C12A C13A 1.395(4) . ?
C13A C14A 1.380(4) . ?
C14A C15A 1.390(4) . ?
C15A C16A 1.395(4) . ?
C16A C17A 1.435(4) . ?
O4A C18A 1.445(4) . ?
O5A N3A 1.270(3) . ?
O6A N3A 1.275(3) . ?
N3A O7A 1.209(3) . ?
O8A N4A 1.255(3) . ?
O9A N4A 1.261(3) . ?
N4A O10A 1.209(3) . ?
O11A N5A 1.269(3) . ?
O12A N5A 1.261(3) . ?
N5A O13A 1.230(3) . ?
O0 Fe2 1.7685(18) . ?
Gd2 O2B 2.3773(18) . ?
Gd2 O11B 2.382(2) . ?
Gd2 O1B 2.4276(19) . ?
Gd2 O8B 2.4727(19) . ?
Gd2 O6B 2.479(2) . ?
Gd2 O12B 2.4791(19) . ?
Gd2 O5B 2.5131(19) . ?
Gd2 O9B 2.5419(19) . ?
Gd2 O4B 2.6698(19) . ?
Gd2 O3B 2.7120(18) . ?
Fe2 O2B 1.9337(18) . ?
Fe2 O1B 1.9468(19) . ?
Fe2 N1B 2.033(2) . ?
Fe2 N2B 2.042(2) . ?
O1B C1B 1.372(4) . ?
C1B C2B 1.389(4) . ?
C1B C6B 1.397(4) . ?
C2B O3B 1.382(3) . ?
C2B C3B 1.402(4) . ?
C3B C4B 1.383(4) . ?
C4B C5B 1.387(4) . ?
C5B C6B 1.395(4) . ?
C6B C7B 1.446(4) . ?
C7B N1B 1.281(3) . ?
O3B C8B 1.431(4) . ?
N1B C9B 1.454(3) . ?
C9B C10B 1.470(4) . ?
C10B N2B 1.459(3) . ?
N2B C17B 1.277(3) . ?
O2B C11B 1.369(3) . ?
C11B C16B 1.399(4) . ?
C11B C12B 1.399(4) . ?
C12B O4B 1.388(3) . ?
C12B C13B 1.419(4) . ?
C13B C14B 1.388(4) . ?
C14B C15B 1.389(4) . ?
C15B C16B 1.402(4) . ?
C16B C17B 1.440(4) . ?
O4B C18B 1.424(3) . ?
O5B N3B 1.276(3) . ?
O6B N3B 1.263(3) . ?
N3B O7B 1.237(3) . ?
O8B N4B 1.283(3) . ?
O9B N4B 1.257(3) . ?
N4B O10B 1.245(3) . ?
O11B N5B 1.278(3) . ?
O12B N5B 1.258(3) . ?
N5B O13B 1.227(3) . ?
O1S C1S 1.201(4) . ?
C1S C3S 1.480(5) . ?
C1S C2S 1.494(5) . ?
