#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:29:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179380 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/77/4327723.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_4327723
loop_
_publ_author_name
'Marilena Ferbinteanu'
'Fanica Cimpoesu'
'Mihai A. Gîrţu'
'Cristian Enachescu'
'Stefania Tanase'
_publ_section_title
;
 Structure and Magnetism in Fe-Gd Based Dinuclear and Chain Systems. The
 Interplay of Weak Exchange Coupling and Zero Field Splitting Effects
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              40
_journal_page_last               50
_journal_paper_doi               10.1021/ic1023289
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         '[Fe(bpca)(miu-bpca)Gd(NO3)4]*4CH3NO2*CH3OH'
_chemical_formula_sum            'C29 H31 Fe Gd N14 O25'
_chemical_formula_weight         1188.78
_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                103.315(6)
_cell_angle_beta                 92.744(6)
_cell_angle_gamma                109.824(6)
_cell_formula_units_Z            2
_cell_length_a                   11.164(3)
_cell_length_b                   13.617(4)
_cell_length_c                   15.816(5)
_cell_measurement_temperature    200(2)
_cell_volume                     2180.1(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1331
_diffrn_reflns_av_sigmaI/netI    0.1259
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15516
_diffrn_reflns_theta_full        23.40
_diffrn_reflns_theta_max         23.40
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    1.948
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_description       prism
_exptl_crystal_F_000             1186
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.744
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         6335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.109
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0715P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1528
_reflns_number_gt                5167
_reflns_number_total             6335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1023289_si_002_2.cif
_cod_data_source_block           fmFeGd2
_cod_database_code               4327723
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
Gd1 Gd 0.13068(4) -0.12677(3) 0.18266(3) 0.02469(18) Uani 1 1 d .
Fe1 Fe 0.11660(9) 0.28767(9) 0.36330(7) 0.0189(3) Uani 1 1 d .
O1 O 0.2462(5) 0.0662(5) 0.2190(4) 0.0309(13) Uani 1 1 d .
O2 O -0.0188(5) -0.0244(5) 0.2176(4) 0.0314(14) Uani 1 1 d .
O3 O 0.1510(5) 0.5066(5) 0.5887(4) 0.0365(15) Uani 1 1 d .
O4 O 0.1466(6) 0.5956(5) 0.4432(4) 0.0406(15) Uani 1 1 d .
N1 N 0.3016(6) 0.3299(5) 0.3523(4) 0.0230(15) Uani 1 1 d .
N2 N 0.1139(5) 0.1532(5) 0.2870(4) 0.0187(14) Uani 1 1 d .
N3 N -0.0693(5) 0.2050(5) 0.3446(4) 0.0206(14) Uani 1 1 d .
N4 N 0.1385(5) 0.2466(5) 0.4738(4) 0.0210(14) Uani 1 1 d .
N5 N 0.1239(6) 0.4183(5) 0.4406(4) 0.0225(15) Uani 1 1 d .
N6 N 0.0961(6) 0.3610(5) 0.2729(4) 0.0221(15) Uani 1 1 d .
C1 C 0.3936(7) 0.4270(7) 0.3863(5) 0.0276(19) Uani 1 1 d .
H1 H 0.3717 0.4831 0.4220 0.033 Uiso 1 1 calc R
C2 C 0.5189(8) 0.4479(8) 0.3709(6) 0.035(2) Uani 1 1 d .
H2 H 0.5820 0.5179 0.3950 0.042 Uiso 1 1 calc R
C3 C 0.5527(8) 0.3677(8) 0.3207(6) 0.035(2) Uani 1 1 d .
H3 H 0.6397 0.3811 0.3117 0.042 Uiso 1 1 calc R
C4 C 0.4602(7) 0.2678(7) 0.2835(5) 0.029(2) Uani 1 1 d .
H4 H 0.4816 0.2119 0.2470 0.035 Uiso 1 1 calc R
C5 C 0.3362(7) 0.2503(7) 0.3001(5) 0.0228(18) Uani 1 1 d .
C6 C 0.2290(7) 0.1462(7) 0.2635(5) 0.0217(18) Uani 1 1 d .
C7 C -0.0024(7) 0.0671(7) 0.2595(5) 0.0245(19) Uani 1 1 d .
C8 C -0.1078(7) 0.1011(6) 0.2935(5) 0.0229(18) Uani 1 1 d .
C9 C -0.2352(7) 0.0348(8) 0.2743(6) 0.032(2) Uani 1 1 d .
H5 H -0.2596 -0.0369 0.2381 0.039 Uiso 1 1 calc R
C10 C -0.3264(8) 0.0727(8) 0.3077(6) 0.037(2) Uani 1 1 d .
H6 H -0.4147 0.0276 0.2962 0.044 Uiso 1 1 calc R
C11 C -0.2872(8) 0.1786(8) 0.3588(6) 0.037(2) Uani 1 1 d .
H7 H -0.3492 0.2072 0.3814 0.044 Uiso 1 1 calc R
C12 C -0.1592(7) 0.2420(7) 0.3766(5) 0.0263(19) Uani 1 1 d .
H8 H -0.1337 0.3139 0.4126 0.032 Uiso 1 1 calc R
C13 C 0.1453(7) 0.1538(7) 0.4828(5) 0.0274(19) Uani 1 1 d .
H9 H 0.1371 0.0975 0.4320 0.033 Uiso 1 1 calc R
C14 C 0.1642(8) 0.1375(8) 0.5659(5) 0.032(2) Uani 1 1 d .
H10 H 0.1708 0.0714 0.5713 0.038 Uiso 1 1 calc R
C15 C 0.1731(8) 0.2181(8) 0.6402(6) 0.039(2) Uani 1 1 d .
H11 H 0.1854 0.2078 0.6970 0.046 Uiso 1 1 calc R
C16 C 0.1638(8) 0.3145(8) 0.6307(6) 0.035(2) Uani 1 1 d .
H12 H 0.1686 0.3709 0.6806 0.042 Uiso 1 1 calc R
C17 C 0.1474(7) 0.3263(7) 0.5463(5) 0.0249(19) Uani 1 1 d .
C18 C 0.1397(7) 0.4281(7) 0.5294(5) 0.0219(18) Uani 1 1 d .
C19 C 0.1264(7) 0.5027(7) 0.4039(6) 0.0281(19) Uani 1 1 d .
C20 C 0.1046(7) 0.4637(7) 0.3055(6) 0.0278(19) Uani 1 1 d .
C21 C 0.0931(8) 0.5273(8) 0.2519(6) 0.039(2) Uani 1 1 d .
H13 H 0.0962 0.5987 0.2767 0.047 Uiso 1 1 calc R
C22 C 0.0774(9) 0.4877(9) 0.1632(6) 0.043(2) Uani 1 1 d .
H14 H 0.0723 0.5315 0.1253 0.051 Uiso 1 1 calc R
C23 C 0.0692(8) 0.3837(8) 0.1303(6) 0.039(2) Uani 1 1 d .
H15 H 0.0574 0.3544 0.0686 0.047 Uiso 1 1 calc R
C24 C 0.0779(8) 0.3194(7) 0.1858(5) 0.032(2) Uani 1 1 d .
H16 H 0.0709 0.2466 0.1620 0.038 Uiso 1 1 calc R
N7 N 0.1276(7) -0.0985(6) 0.0062(5) 0.0360(18) Uani 1 1 d .
O5 O 0.0263(6) -0.1196(6) 0.0432(4) 0.0459(17) Uani 1 1 d .
O6 O 0.1266(7) -0.0903(6) -0.0684(5) 0.0561(19) Uani 1 1 d .
O7 O 0.2277(6) -0.0929(6) 0.0504(4) 0.0466(17) Uani 1 1 d .
N8 N -0.0940(7) -0.3215(6) 0.1087(5) 0.0367(18) Uani 1 1 d .
O8 O -0.0984(6) -0.2445(5) 0.1684(4) 0.0373(15) Uani 1 1 d .
O9 O -0.1896(7) -0.3948(7) 0.0645(5) 0.071(2) Uani 1 1 d .
O10 O 0.0174(6) -0.3159(5) 0.0900(4) 0.0370(14) Uani 1 1 d .
N9 N 0.3700(7) -0.1679(7) 0.1966(5) 0.0373(18) Uani 1 1 d .
O11 O 0.3599(5) -0.0807(5) 0.2379(4) 0.0436(17) Uani 1 1 d .
O12 O 0.2723(6) -0.2388(6) 0.1477(4) 0.0442(16) Uani 1 1 d .
O13 O 0.4733(6) -0.1831(6) 0.2014(5) 0.0559(19) Uani 1 1 d .
N10 N 0.1388(7) -0.1397(6) 0.3651(5) 0.0350(18) Uani 1 1 d .
O14 O 0.1333(6) -0.2198(5) 0.3025(4) 0.0427(16) Uani 1 1 d .
O15 O 0.1486(6) -0.1408(6) 0.4409(4) 0.0499(18) Uani 1 1 d .
O16 O 0.1330(6) -0.0582(5) 0.3408(4) 0.0410(15) Uani 1 1 d .
N11 N 0.4908(9) 0.2114(11) 0.5164(7) 0.062(3) Uani 1 1 d .
O17 O 0.4302(9) 0.1307(11) 0.4613(7) 0.104(4) Uani 1 1 d .
O18 O 0.4845(9) 0.2944(10) 0.5121(7) 0.095(3) Uani 1 1 d .
C25 C 0.5742(12) 0.2060(13) 0.5893(8) 0.082(4) Uani 1 1 d .
H17 H 0.6163 0.2785 0.6290 0.123 Uiso 1 1 calc R
H18 H 0.6396 0.1785 0.5657 0.123 Uiso 1 1 calc R
H19 H 0.5220 0.1574 0.6216 0.123 Uiso 1 1 calc R
N12 N 0.5254(12) 0.4167(11) 0.7900(9) 0.086(4) Uani 1 1 d .
O19 O 0.6222(11) 0.4557(12) 0.7611(8) 0.131(5) Uani 1 1 d .
O20 O 0.4274(11) 0.3621(12) 0.7491(10) 0.156(6) Uani 1 1 d .
C26 C 0.524(2) 0.4358(14) 0.8859(10) 0.125(7) Uani 1 1 d .
H20 H 0.6114 0.4795 0.9163 0.187 Uiso 1 1 calc R
H21 H 0.4950 0.3663 0.9009 0.187 Uiso 1 1 calc R
H22 H 0.4661 0.4743 0.9039 0.187 Uiso 1 1 calc R
N13 N 0.2534(11) 0.6373(11) 0.8533(8) 0.081(3) Uani 1 1 d .
O21 O 0.2439(13) 0.5428(11) 0.8157(7) 0.120(4) Uani 1 1 d .
O22 O 0.2484(13) 0.7010(12) 0.8160(8) 0.133(5) Uani 1 1 d .
C27 C 0.2617(13) 0.6632(11) 0.9509(7) 0.073(4) Uani 1 1 d .
H23 H 0.2678 0.6020 0.9711 0.109 Uiso 1 1 calc R
H24 H 0.1847 0.6769 0.9685 0.109 Uiso 1 1 calc R
H25 H 0.3381 0.7277 0.9770 0.109 Uiso 1 1 calc R
N14 N 0.6720(14) 0.7633(13) 0.9582(8) 0.090(4) Uani 1 1 d .
O23 O 0.7364(15) 0.7861(19) 0.9052(8) 0.221(11) Uani 1 1 d .
O24 O 0.5584(16) 0.6926(15) 0.9499(11) 0.177(7) Uani 1 1 d .
C28 C 0.7087(13) 0.8240(12) 1.0457(9) 0.083(4) Uani 1 1 d .
H26 H 0.6479 0.7892 1.0820 0.125 Uiso 1 1 calc R
H27 H 0.7087 0.8971 1.0505 0.125 Uiso 1 1 calc R
H28 H 0.7951 0.8284 1.0659 0.125 Uiso 1 1 calc R
O27 O 0.4956(19) 0.927(3) 0.9424(18) 0.147(17) Uani 0.50 1 d P
C29 C 0.4790(19) 1.000(2) 0.9402(16) 0.168(16) Uani 1 1 d .
H29 H 0.4577 0.9988 0.8790 0.252 Uiso 1 1 calc R
H30 H 0.5568 1.0629 0.9671 0.252 Uiso 1 1 calc R
H31 H 0.4075 1.0047 0.9725 0.252 Uiso 1 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
O1 Gd1 O16 73.3(2) . .
O1 Gd1 O7 75.0(2) . .
O16 Gd1 O7 146.7(2) . .
O1 Gd1 O11 68.86(19) . .
O16 Gd1 O11 79.0(2) . .
O7 Gd1 O11 80.4(2) . .
O1 Gd1 O5 90.3(2) . .
O16 Gd1 O5 138.0(2) . .
O7 Gd1 O5 51.37(19) . .
O11 Gd1 O5 131.3(2) . .
O1 Gd1 O8 134.85(19) . .
O16 Gd1 O8 90.2(2) . .
O7 Gd1 O8 119.8(2) . .
O11 Gd1 O8 149.9(2) . .
O5 Gd1 O8 74.2(2) . .
O1 Gd1 O10 158.86(19) . .
O16 Gd1 O10 127.4(2) . .
O7 Gd1 O10 85.2(2) . .
O11 Gd1 O10 115.45(19) . .
O5 Gd1 O10 71.3(2) . .
O8 Gd1 O10 51.02(19) . .
O1 Gd1 O14 117.2(2) . .
O16 Gd1 O14 51.1(2) . .
O7 Gd1 O14 143.1(2) . .
O11 Gd1 O14 73.5(2) . .
O5 Gd1 O14 150.2(2) . .
O8 Gd1 O14 77.9(2) . .
O10 Gd1 O14 83.2(2) . .
O1 Gd1 O2 68.80(18) . .
O16 Gd1 O2 66.81(19) . .
O7 Gd1 O2 110.3(2) . .
O11 Gd1 O2 131.33(19) . .
O5 Gd1 O2 71.2(2) . .
O8 Gd1 O2 66.07(19) . .
O10 Gd1 O2 112.75(19) . .
O14 Gd1 O2 106.5(2) . .
O1 Gd1 O12 114.1(2) . .
O16 Gd1 O12 113.1(2) . .
O7 Gd1 O12 71.5(2) . .
O11 Gd1 O12 50.8(2) . .
O5 Gd1 O12 109.0(2) . .
O8 Gd1 O12 111.1(2) . .
O10 Gd1 O12 64.8(2) . .
O14 Gd1 O12 71.9(2) . .
O2 Gd1 O12 177.1(2) . .
O1 Gd1 N7 81.5(2) . .
O16 Gd1 N7 150.8(2) . .
O7 Gd1 N7 25.49(19) . .
O11 Gd1 N7 105.6(2) . .
O5 Gd1 N7 25.88(19) . .
O8 Gd1 N7 97.5(2) . .
O10 Gd1 N7 77.4(2) . .
O14 Gd1 N7 158.0(2) . .
O2 Gd1 N7 90.7(2) . .
O12 Gd1 N7 90.3(2) . .
O1 Gd1 N8 153.3(2) . .
O16 Gd1 N8 111.1(2) . .
O7 Gd1 N8 101.8(2) . .
O11 Gd1 N8 137.5(2) . .
O5 Gd1 N8 68.7(2) . .
O8 Gd1 N8 25.4(2) . .
O10 Gd1 N8 25.8(2) . .
O14 Gd1 N8 81.7(2) . .
O2 Gd1 N8 88.3(2) . .
O12 Gd1 N8 89.0(2) . .
N7 Gd1 N8 85.3(2) . .
N5 Fe1 N2 177.8(3) . .
N5 Fe1 N3 100.7(3) . .
N2 Fe1 N3 80.6(2) . .
N5 Fe1 N6 83.1(3) . .
N2 Fe1 N6 98.6(3) . .
N3 Fe1 N6 90.8(2) . .
N5 Fe1 N1 97.6(3) . .
N2 Fe1 N1 81.2(3) . .
N3 Fe1 N1 161.5(3) . .
N6 Fe1 N1 89.0(2) . .
N5 Fe1 N4 83.1(3) . .
N2 Fe1 N4 95.2(3) . .
N3 Fe1 N4 91.5(2) . .
N6 Fe1 N4 166.2(3) . .
N1 Fe1 N4 92.9(2) . .
C6 O1 Gd1 135.0(5) . .
C7 O2 Gd1 133.1(5) . .
C1 N1 C5 117.7(7) . .
C1 N1 Fe1 127.2(6) . .
C5 N1 Fe1 115.0(5) . .
C6 N2 C7 122.5(7) . .
C6 N2 Fe1 118.4(5) . .
C7 N2 Fe1 119.1(5) . .
C12 N3 C8 118.3(6) . .
C12 N3 Fe1 125.8(6) . .
C8 N3 Fe1 115.9(5) . .
C13 N4 C17 119.5(7) . .
C13 N4 Fe1 127.7(6) . .
C17 N4 Fe1 112.7(5) . .
C18 N5 C19 124.2(7) . .
C18 N5 Fe1 118.3(5) . .
C19 N5 Fe1 117.2(5) . .
C24 N6 C20 119.4(7) . .
C24 N6 Fe1 126.7(6) . .
C20 N6 Fe1 113.8(5) . .
N1 C1 C2 121.8(8) . .
C3 C2 C1 120.0(8) . .
C2 C3 C4 119.7(8) . .
C5 C4 C3 118.5(8) . .
C4 C5 N1 122.2(7) . .
C4 C5 C6 123.2(7) . .
N1 C5 C6 114.6(6) . .
O1 C6 N2 127.3(7) . .
O1 C6 C5 121.9(7) . .
N2 C6 C5 110.8(7) . .
O2 C7 N2 127.1(7) . .
O2 C7 C8 123.4(7) . .
N2 C7 C8 109.4(7) . .
N3 C8 C9 121.9(7) . .
N3 C8 C7 114.9(7) . .
C9 C8 C7 123.2(8) . .
C10 C9 C8 119.6(9) . .
C9 C10 C11 118.5(8) . .
C12 C11 C10 120.1(7) . .
N3 C12 C11 121.6(8) . .
N4 C13 C14 121.2(8) . .
C15 C14 C13 119.7(8) . .
C14 C15 C16 119.1(8) . .
C17 C16 C15 118.3(8) . .
N4 C17 C16 122.2(8) . .
N4 C17 C18 115.6(7) . .
C16 C17 C18 122.3(8) . .
O3 C18 N5 127.7(8) . .
O3 C18 C17 121.9(7) . .
N5 C18 C17 110.3(7) . .
O4 C19 N5 126.6(8) . .
O4 C19 C20 123.2(8) . .
N5 C19 C20 110.2(7) . .
N6 C20 C21 121.8(8) . .
N6 C20 C19 115.1(7) . .
C21 C20 C19 123.1(8) . .
C22 C21 C20 119.9(9) . .
C21 C22 C23 118.2(8) . .
C22 C23 C24 121.1(9) . .
N6 C24 C23 119.6(8) . .
O6 N7 O7 121.8(8) . .
O6 N7 O5 122.4(8) . .
O7 N7 O5 115.6(7) . .
O6 N7 Gd1 177.7(6) . .
O7 N7 Gd1 57.5(4) . .
O5 N7 Gd1 58.2(4) . .
N7 O5 Gd1 95.9(5) . .
N7 O7 Gd1 97.1(5) . .
O9 N8 O8 123.9(8) . .
O9 N8 O10 119.8(8) . .
O8 N8 O10 116.1(7) . .
O9 N8 Gd1 167.7(7) . .
O8 N8 Gd1 57.9(4) . .
O10 N8 Gd1 58.8(4) . .
N8 O8 Gd1 96.8(4) . .
N8 O10 Gd1 95.3(5) . .
O13 N9 O12 120.4(8) . .
O13 N9 O11 121.8(8) . .
O12 N9 O11 117.8(7) . .
O13 N9 Gd1 178.2(6) . .
O12 N9 Gd1 60.3(4) . .
O11 N9 Gd1 57.5(4) . .
N9 O11 Gd1 97.1(5) . .
N9 O12 Gd1 94.2(5) . .
O15 N10 O14 122.9(8) . .
O15 N10 O16 122.6(8) . .
O14 N10 O16 114.5(7) . .
O15 N10 Gd1 176.5(6) . .
O14 N10 Gd1 58.6(4) . .
O16 N10 Gd1 56.0(4) . .
N10 O14 Gd1 95.7(5) . .
N10 O16 Gd1 98.5(5) . .
O18 N11 O17 119.9(13) . .
O18 N11 C25 120.5(13) . .
O17 N11 C25 119.6(13) . .
O20 N12 O19 125.6(16) . .
O20 N12 C26 113.9(15) . .
O19 N12 C26 120.5(15) . .
O22 N13 O21 123.7(14) . .
O22 N13 C27 120.4(14) . .
O21 N13 C27 115.8(12) . .
O23 N14 O24 129.9(18) . .
O23 N14 C28 120.6(18) . .
O24 N14 C28 109.1(13) . .
C29 O27 C29 77(4) . 2_677
O27 C29 O27 103(4) . 2_677
O27 C29 C29 70(3) . 2_677
O27 C29 C29 33.3(14) 2_677 2_677
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.416(6) .
Gd1 O16 2.456(6) .
Gd1 O7 2.467(6) .
Gd1 O11 2.480(5) .
Gd1 O5 2.482(6) .
Gd1 O8 2.482(6) .
Gd1 O10 2.501(6) .
Gd1 O14 2.514(6) .
Gd1 O2 2.519(5) .
Gd1 O12 2.542(6) .
Gd1 N7 2.904(8) .
Gd1 N8 2.910(8) .
Fe1 N5 1.886(6) .
Fe1 N2 1.936(6) .
Fe1 N3 1.966(6) .
Fe1 N6 1.968(6) .
Fe1 N1 1.976(6) .
Fe1 N4 1.981(6) .
O1 C6 1.232(9) .
O2 C7 1.216(10) .
O3 C18 1.213(9) .
O4 C19 1.213(10) .
N1 C1 1.338(11) .
N1 C5 1.381(10) .
N2 C6 1.383(9) .
N2 C7 1.389(10) .
N3 C12 1.338(9) .
N3 C8 1.366(10) .
N4 C13 1.331(10) .
N4 C17 1.359(10) .
N5 C18 1.377(10) .
N5 C19 1.395(10) .
N6 C24 1.339(10) .
N6 C20 1.343(10) .
C1 C2 1.376(11) .
C2 C3 1.368(13) .
C3 C4 1.373(13) .
C4 C5 1.372(10) .
C5 C6 1.478(11) .
C7 C8 1.486(11) .
C8 C9 1.375(11) .
C9 C10 1.364(12) .
C10 C11 1.388(13) .
C11 C12 1.371(12) .
C13 C14 1.401(11) .
C14 C15 1.384(13) .
C15 C16 1.393(13) .
C16 C17 1.391(11) .
C17 C18 1.500(12) .
C19 C20 1.502(12) .
C20 C21 1.373(12) .
C21 C22 1.361(13) .
C22 C23 1.361(14) .
C23 C24 1.397(12) .
N7 O6 1.210(9) .
N7 O7 1.259(9) .
N7 O5 1.274(9) .
N8 O9 1.228(10) .
N8 O8 1.255(10) .
N8 O10 1.274(9) .
N9 O13 1.241(9) .
N9 O12 1.258(10) .
N9 O11 1.261(9) .
N10 O15 1.202(9) .
N10 O14 1.275(10) .
N10 O16 1.276(9) .
N11 O18 1.174(14) .
N11 O17 1.193(14) .
N11 C25 1.478(15) .
N12 O20 1.152(15) .
N12 O19 1.195(14) .
N12 C26 1.479(18) .
N13 O22 1.170(14) .
N13 O21 1.252(15) .
N13 C27 1.492(15) .
N14 O23 1.158(16) .
N14 O24 1.285(18) .
N14 C28 1.398(18) .
O27 C29 1.08(4) .
O27 C29 1.85(3) 2_677
C29 O27 1.85(3) 2_677
C29 C29 1.93(6) 2_677
