#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:37:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179193 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/34/4313460.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_4313460
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 La2 N0 O19'
_chemical_formula_weight         1806.18
_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                117.445(3)
_cell_angle_beta                 105.601(2)
_cell_angle_gamma                90.953(2)
_cell_formula_units_Z            1
_cell_length_a                   8.8793(11)
_cell_length_b                   14.454(2)
_cell_length_c                   15.2975(19)
_cell_measurement_reflns_used    3890
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      4.19
_cell_volume                     1655.3(4)
_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 0.939
_diffrn_measured_fraction_theta_max 0.939
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8046
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    2.609
_exptl_absorpt_correction_T_max  0.5619
_exptl_absorpt_correction_T_min  0.3631
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow-red
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0611
_reflns_number_gt                4390
_reflns_number_total             5482
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0205132_7.cif
_cod_data_source_block           compound_7
_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_cell_volume        1655.2(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4313460
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
La1 La 0.29036(3) 0.55514(2) 0.45498(2) 0.02858(9) Uani 1 1 d . . .
O1W O 0.2576(3) 0.4836(2) 0.5705(2) 0.0425(9) Uani 1 1 d . . .
H1WA H 0.3186 0.4650 0.6184 0.051 Uiso 1 1 d R . .
H1WB H 0.1605 0.4511 0.5508 0.051 Uiso 1 1 d R . .
O2W O 0.0451(4) 0.4154(3) 0.3478(2) 0.0484(10) Uani 1 1 d . . .
H2WA H -0.0176 0.4170 0.2893 0.058 Uiso 1 1 d R . .
H2WB H 0.0118 0.3606 0.3689 0.058 Uiso 1 1 d R . .
Fe1 Fe 0.38021(9) 0.19426(6) 0.11722(5) 0.0401(2) Uani 1 1 d . . .
Fe2 Fe 0.00092(9) 0.91379(6) 0.63493(6) 0.0428(2) Uani 1 1 d . . .
Fe3 Fe 0.37068(10) 0.71576(6) 0.19536(6) 0.0532(2) Uani 1 1 d . . .
O1 O 0.4297(3) 0.4013(3) 0.4003(2) 0.0355(8) Uani 1 1 d . . .
O2 O 0.5742(4) 0.2771(3) 0.3880(2) 0.0478(10) Uani 1 1 d . . .
O3 O 0.0581(4) 0.6315(3) 0.5200(3) 0.0431(9) Uani 1 1 d . . .
O4 O 0.1463(4) 0.6961(3) 0.4351(2) 0.0408(9) Uani 1 1 d . . .
O5 O 0.2634(4) 0.5213(3) 0.2728(2) 0.0411(9) Uani 1 1 d . . .
O6 O 0.4868(4) 0.6135(3) 0.3941(2) 0.0420(9) Uani 1 1 d . . .
C1 C 0.4540(6) 0.3058(4) 0.3517(4) 0.0330(12) Uani 1 1 d . . .
C2 C 0.3375(6) 0.2300(4) 0.2507(4) 0.0354(13) Uani 1 1 d . . .
C3 C 0.2147(6) 0.2518(4) 0.1868(4) 0.0460(15) Uani 1 1 d . . .
H3A H 0.1816 0.3208 0.2038 0.055 Uiso 1 1 calc R . .
C4 C 0.1465(6) 0.1571(5) 0.0953(4) 0.0606(19) Uani 1 1 d . . .
H4A H 0.0587 0.1488 0.0361 0.073 Uiso 1 1 calc R . .
C5 C 0.2255(7) 0.0767(5) 0.1008(4) 0.0566(17) Uani 1 1 d . . .
H5A H 0.2030 0.0026 0.0465 0.068 Uiso 1 1 calc R . .
C6 C 0.3454(6) 0.1207(4) 0.1965(4) 0.0449(14) Uani 1 1 d . . .
H6A H 0.4200 0.0827 0.2218 0.054 Uiso 1 1 calc R . .
C7 C 0.5757(8) 0.1592(6) 0.0715(7) 0.071(2) Uani 1 1 d . . .
H7A H 0.6367 0.1042 0.0746 0.085 Uiso 1 1 calc R . .
C8 C 0.4508(10) 0.1467(7) -0.0095(5) 0.086(3) Uani 1 1 d . . .
H8A H 0.4063 0.0813 -0.0754 0.103 Uiso 1 1 calc R . .
C9 C 0.3996(11) 0.2414(10) 0.0164(9) 0.109(4) Uani 1 1 d . . .
H9A H 0.3127 0.2561 -0.0281 0.131 Uiso 1 1 calc R . .
C10 C 0.4930(14) 0.3128(6) 0.1136(9) 0.105(4) Uani 1 1 d . . .
H10A H 0.4850 0.3878 0.1513 0.126 Uiso 1 1 calc R . .
C11 C 0.6013(9) 0.2622(8) 0.1481(5) 0.081(2) Uani 1 1 d . . .
H11A H 0.6846 0.2941 0.2154 0.097 Uiso 1 1 calc R . .
C12 C 0.0569(6) 0.6975(4) 0.4867(4) 0.0360(13) Uani 1 1 d . . .
C13 C -0.0551(6) 0.7726(4) 0.5055(4) 0.0351(13) Uani 1 1 d . . .
C14 C -0.0624(6) 0.8553(4) 0.4791(4) 0.0429(14) Uani 1 1 d . . .
H14A H -0.0009 0.8687 0.4405 0.051 Uiso 1 1 calc R . .
C15 C -0.1770(6) 0.9140(4) 0.5191(4) 0.0518(16) Uani 1 1 d . . .
H15A H -0.2065 0.9770 0.5144 0.062 Uiso 1 1 calc R . .
C16 C -0.2380(6) 0.8693(4) 0.5684(4) 0.0541(16) Uani 1 1 d . . .
H16A H -0.3175 0.8954 0.6038 0.065 Uiso 1 1 calc R . .
C17 C -0.1637(6) 0.7829(4) 0.5617(4) 0.0445(14) Uani 1 1 d . . .
H17A H -0.1838 0.7369 0.5899 0.053 Uiso 1 1 calc R . .
C18 C 0.2195(7) 0.9197(5) 0.7241(4) 0.066(2) Uani 1 1 d . . .
H18A H 0.2857 0.8644 0.7068 0.079 Uiso 1 1 calc R . .
C19 C 0.2186(7) 1.0030(6) 0.7006(4) 0.0669(19) Uani 1 1 d . . .
H19A H 0.2842 1.0163 0.6640 0.080 Uiso 1 1 calc R . .
C20 C 0.1093(8) 1.0640(5) 0.7399(5) 0.071(2) Uani 1 1 d . . .
H20A H 0.0836 1.1273 0.7347 0.085 Uiso 1 1 calc R . .
C21 C 0.0405(8) 1.0195(5) 0.7862(5) 0.073(2) Uani 1 1 d . . .
H21A H -0.0413 1.0463 0.8193 0.088 Uiso 1 1 calc R . .
C22 C 0.1068(7) 0.9305(5) 0.7774(4) 0.0649(18) Uani 1 1 d . . .
H22A H 0.0811 0.8839 0.8036 0.078 Uiso 1 1 calc R . .
C23 C 0.3943(6) 0.5775(4) 0.3016(4) 0.0345(12) Uani 1 1 d . . .
C24 C 0.4446(6) 0.6028(4) 0.2307(4) 0.0357(13) Uani 1 1 d . . .
C25 C 0.3735(7) 0.5606(4) 0.1234(4) 0.0488(15) Uani 1 1 d . . .
H25A H 0.2805 0.5048 0.0802 0.059 Uiso 1 1 calc R . .
C26 C 0.4597(7) 0.6114(5) 0.0890(4) 0.0573(17) Uani 1 1 d . . .
H26A H 0.4361 0.5978 0.0174 0.069 Uiso 1 1 calc R . .
C27 C 0.5830(7) 0.6852(5) 0.1733(5) 0.0601(17) Uani 1 1 d . . .
H27A H 0.6605 0.7327 0.1714 0.072 Uiso 1 1 calc R . .
C28 C 0.5758(6) 0.6806(4) 0.2615(4) 0.0505(15) Uani 1 1 d . . .
H28A H 0.6472 0.7244 0.3323 0.061 Uiso 1 1 calc R . .
C29 C 0.2087(15) 0.7795(9) 0.2658(10) 0.107(4) Uani 1 1 d . . .
H29A H 0.1714 0.7617 0.3118 0.129 Uiso 1 1 calc R . .
C30 C 0.3405(13) 0.8595(7) 0.2952(8) 0.113(3) Uani 1 1 d . . .
H30A H 0.4111 0.9066 0.3654 0.136 Uiso 1 1 calc R . .
C31 C 0.3444(13) 0.8579(7) 0.2046(11) 0.107(3) Uani 1 1 d . . .
H31A H 0.4223 0.9029 0.1999 0.129 Uiso 1 1 calc R . .
C32 C 0.2271(15) 0.7854(10) 0.1246(9) 0.118(3) Uani 1 1 d . . .
H32A H 0.2045 0.7685 0.0521 0.142 Uiso 1 1 calc R . .
C33 C 0.1442(11) 0.7370(8) 0.1613(11) 0.112(3) Uani 1 1 d . . .
H33A H 0.0528 0.6800 0.1182 0.135 Uiso 1 1 calc R . .
C34 C -0.1434(9) 0.5176(7) 0.1795(7) 0.164(5) Uani 1 1 d . . .
H34A H -0.1707 0.5452 0.2425 0.245 Uiso 1 1 calc R . .
H34B H -0.2384 0.4888 0.1212 0.245 Uiso 1 1 calc R . .
H34C H -0.0837 0.5734 0.1792 0.245 Uiso 1 1 calc R . .
O7 O -0.0547(7) 0.4404(5) 0.1733(4) 0.137(2) Uani 1 1 d . . .
H7B H -0.0191 0.4065 0.1228 0.165 Uiso 1 1 d R . .
O3W O 0.3857(13) 0.8824(9) 0.5182(8) 0.127(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'
La La -0.2871 2.4523 '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 La1 O1 120.06(10) 2_666 . ?
O2 La1 O6 79.65(11) 2_666 . ?
O1 La1 O6 78.92(11) . . ?
O2 La1 O1W 88.08(11) 2_666 . ?
O1 La1 O1W 78.47(10) . . ?
O6 La1 O1W 144.15(10) . . ?
O2 La1 O4 74.18(11) 2_666 . ?
O1 La1 O4 155.55(10) . . ?
O6 La1 O4 84.97(11) . . ?
O1W La1 O4 123.96(10) . . ?
O2 La1 O2W 148.63(10) 2_666 . ?
O1 La1 O2W 83.33(10) . . ?
O6 La1 O2W 128.31(10) . . ?
O1W La1 O2W 75.80(11) . . ?
O4 La1 O2W 92.57(11) . . ?
O2 La1 O5 123.31(12) 2_666 . ?
O1 La1 O5 81.28(10) . . ?
O6 La1 O5 51.75(10) . . ?
O1W La1 O5 148.30(11) . . ?
O4 La1 O5 74.31(10) . . ?
O2W La1 O5 77.85(11) . . ?
O2 La1 O3 77.97(11) 2_666 . ?
O1 La1 O3 146.17(11) . . ?
O6 La1 O3 134.62(11) . . ?
O1W La1 O3 73.55(10) . . ?
O4 La1 O3 51.07(10) . . ?
O2W La1 O3 71.76(10) . . ?
O5 La1 O3 114.11(11) . . ?
O2 La1 O1 50.18(10) 2_666 2_666 ?
O1 La1 O1 70.28(11) . 2_666 ?
O6 La1 O1 74.80(10) . 2_666 ?
O1W La1 O1 71.54(10) . 2_666 ?
O4 La1 O1 122.94(10) . 2_666 ?
O2W La1 O1 141.22(11) . 2_666 ?
O5 La1 O1 123.33(10) . 2_666 ?
O3 La1 O1 116.75(10) . 2_666 ?
O2 La1 C23 101.03(13) 2_666 . ?
O1 La1 C23 80.95(12) . . ?
O6 La1 C23 26.18(11) . . ?
O1W La1 C23 159.38(11) . . ?
O4 La1 C23 76.56(12) . . ?
O2W La1 C23 103.33(13) . . ?
O5 La1 C23 25.70(11) . . ?
O3 La1 C23 126.24(12) . . ?
O1 La1 C23 100.06(12) 2_666 . ?
O2 La1 C12 73.33(12) 2_666 . ?
O1 La1 C12 165.94(12) . . ?
O6 La1 C12 109.44(13) . . ?
O1W La1 C12 98.80(13) . . ?
O4 La1 C12 25.35(11) . . ?
O2W La1 C12 82.63(12) . . ?
O5 La1 C12 94.96(12) . . ?
O3 La1 C12 25.77(11) . . ?
O1 La1 C12 122.26(11) 2_666 . ?
C23 La1 C12 101.53(14) . . ?
O2 La1 C1 24.35(11) 2_666 2_666 ?
O1 La1 C1 96.00(13) . 2_666 ?
O6 La1 C1 76.55(11) . 2_666 ?
O1W La1 C1 78.55(12) . 2_666 ?
O4 La1 C1 98.01(13) . 2_666 ?
O2W La1 C1 153.94(12) . 2_666 ?
O5 La1 C1 127.94(12) . 2_666 ?
O3 La1 C1 96.70(12) . 2_666 ?
O1 La1 C1 25.85(10) 2_666 2_666 ?
C23 La1 C1 102.27(14) . 2_666 ?
C12 La1 C1 96.97(13) . 2_666 ?
C9 Fe1 C10 39.9(3) . . ?
C9 Fe1 C2 147.7(4) . . ?
C10 Fe1 C2 116.0(3) . . ?
C9 Fe1 C3 115.3(3) . . ?
C10 Fe1 C3 107.4(3) . . ?
C2 Fe1 C3 40.82(18) . . ?
C9 Fe1 C11 66.6(3) . . ?
C10 Fe1 C11 39.6(3) . . ?
C2 Fe1 C11 109.5(2) . . ?
C3 Fe1 C11 130.1(3) . . ?
C9 Fe1 C8 39.7(3) . . ?
C10 Fe1 C8 66.7(3) . . ?
C2 Fe1 C8 170.8(3) . . ?
C3 Fe1 C8 148.2(3) . . ?
C11 Fe1 C8 66.4(3) . . ?
C9 Fe1 C6 169.6(4) . . ?
C10 Fe1 C6 149.7(4) . . ?
C2 Fe1 C6 41.31(18) . . ?
C3 Fe1 C6 68.9(2) . . ?
C11 Fe1 C6 118.8(3) . . ?
C8 Fe1 C6 132.3(3) . . ?
C9 Fe1 C7 66.3(3) . . ?
C10 Fe1 C7 66.5(3) . . ?
C2 Fe1 C7 132.4(3) . . ?
C3 Fe1 C7 169.2(3) . . ?
C11 Fe1 C7 39.6(2) . . ?
C8 Fe1 C7 39.3(2) . . ?
C6 Fe1 C7 111.5(2) . . ?
C9 Fe1 C4 108.7(3) . . ?
C10 Fe1 C4 129.8(4) . . ?
C2 Fe1 C4 68.0(2) . . ?
C3 Fe1 C4 40.41(18) . . ?
C11 Fe1 C4 167.9(4) . . ?
C8 Fe1 C4 117.8(3) . . ?
C6 Fe1 C4 67.8(2) . . ?
C7 Fe1 C4 150.3(3) . . ?
C9 Fe1 C5 130.9(4) . . ?
C10 Fe1 C5 168.2(4) . . ?
C2 Fe1 C5 68.3(2) . . ?
C3 Fe1 C5 68.0(2) . . ?
C11 Fe1 C5 151.5(4) . . ?
C8 Fe1 C5 111.0(3) . . ?
C6 Fe1 C5 40.3(2) . . ?
C7 Fe1 C5 119.8(3) . . ?
C4 Fe1 C5 39.9(2) . . ?
C13 Fe2 C17 41.43(17) . . ?
C13 Fe2 C19 123.1(2) . . ?
C17 Fe2 C19 158.4(3) . . ?
C13 Fe2 C18 107.1(2) . . ?
C17 Fe2 C18 121.2(3) . . ?
C19 Fe2 C18 40.7(2) . . ?
C13 Fe2 C22 122.4(2) . . ?
C17 Fe2 C22 105.3(3) . . ?
C19 Fe2 C22 68.6(3) . . ?
C18 Fe2 C22 41.1(2) . . ?
C13 Fe2 C21 158.3(3) . . ?
C17 Fe2 C21 121.5(3) . . ?
C19 Fe2 C21 67.9(3) . . ?
C18 Fe2 C21 68.1(2) . . ?
C22 Fe2 C21 40.1(2) . . ?
C13 Fe2 C20 159.6(3) . . ?
C17 Fe2 C20 158.4(3) . . ?
C19 Fe2 C20 40.2(2) . . ?
C18 Fe2 C20 67.7(3) . . ?
C22 Fe2 C20 67.6(3) . . ?
C21 Fe2 C20 40.1(2) . . ?
C13 Fe2 C14 41.27(19) . . ?
C17 Fe2 C14 69.5(2) . . ?
C19 Fe2 C14 109.0(2) . . ?
C18 Fe2 C14 124.2(2) . . ?
C22 Fe2 C14 160.2(2) . . ?
C21 Fe2 C14 158.8(3) . . ?
C20 Fe2 C14 124.0(3) . . ?
C13 Fe2 C15 68.6(2) . . ?
C17 Fe2 C15 68.1(2) . . ?
C19 Fe2 C15 125.7(3) . . ?
C18 Fe2 C15 161.7(3) . . ?
C22 Fe2 C15 156.4(2) . . ?
C21 Fe2 C15 122.5(2) . . ?
C20 Fe2 C15 109.7(2) . . ?
C14 Fe2 C15 40.91(18) . . ?
C13 Fe2 C16 68.5(2) . . ?
C17 Fe2 C16 40.38(19) . . ?
C19 Fe2 C16 160.7(3) . . ?
C18 Fe2 C16 156.7(3) . . ?
C22 Fe2 C16 120.5(3) . . ?
C21 Fe2 C16 107.1(3) . . ?
C20 Fe2 C16 124.1(3) . . ?
C14 Fe2 C16 68.5(2) . . ?
C15 Fe2 C16 40.0(2) . . ?
C25 Fe3 C33 107.7(3) . . ?
C25 Fe3 C26 40.9(2) . . ?
C33 Fe3 C26 122.5(4) . . ?
C25 Fe3 C30 162.1(4) . . ?
C33 Fe3 C30 67.8(4) . . ?
C26 Fe3 C30 156.4(5) . . ?
C25 Fe3 C29 123.1(4) . . ?
C33 Fe3 C29 39.6(3) . . ?
C26 Fe3 C29 158.4(5) . . ?
C30 Fe3 C29 42.3(3) . . ?
C25 Fe3 C24 40.99(18) . . ?
C33 Fe3 C24 123.9(4) . . ?
C26 Fe3 C24 68.7(2) . . ?
C30 Fe3 C24 126.0(4) . . ?
C29 Fe3 C24 109.0(3) . . ?
C25 Fe3 C31 155.5(4) . . ?
C33 Fe3 C31 66.4(4) . . ?
C26 Fe3 C31 120.4(4) . . ?
C30 Fe3 C31 40.3(3) . . ?
C29 Fe3 C31 68.6(4) . . ?
C24 Fe3 C31 162.0(4) . . ?
C25 Fe3 C27 68.7(2) . . ?
C33 Fe3 C27 157.7(5) . . ?
C26 Fe3 C27 40.4(2) . . ?
C30 Fe3 C27 122.3(4) . . ?
C29 Fe3 C27 160.5(5) . . ?
C24 Fe3 C27 68.7(2) . . ?
C31 Fe3 C27 107.2(3) . . ?
C25 Fe3 C28 68.9(2) . . ?
C33 Fe3 C28 160.7(4) . . ?
C26 Fe3 C28 68.1(2) . . ?
C30 Fe3 C28 109.4(3) . . ?
C29 Fe3 C28 125.2(4) . . ?
C24 Fe3 C28 41.14(19) . . ?
C31 Fe3 C28 124.6(4) . . ?
C27 Fe3 C28 40.41(19) . . ?
C25 Fe3 C32 121.7(4) . . ?
C33 Fe3 C32 40.1(3) . . ?
C26 Fe3 C32 106.2(3) . . ?
C30 Fe3 C32 66.8(4) . . ?
C29 Fe3 C32 67.7(4) . . ?
C24 Fe3 C32 158.6(5) . . ?
C31 Fe3 C32 38.5(3) . . ?
C27 Fe3 C32 121.7(4) . . ?
C28 Fe3 C32 158.1(4) . . ?
C1 O1 La1 160.5(3) . . ?
C1 O1 La1 88.9(3) . 2_666 ?
La1 O1 La1 109.72(11) . 2_666 ?
C1 O2 La1 100.4(3) . 2_666 ?
C12 O3 La1 92.5(3) . . ?
C12 O4 La1 95.6(3) . . ?
C23 O5 La1 92.7(3) . . ?
C23 O6 La1 94.6(3) . . ?
O2 C1 O1 120.5(4) . . ?
O2 C1 C2 119.9(5) . . ?
O1 C1 C2 119.6(5) . . ?
O2 C1 La1 55.3(2) . 2_666 ?
O1 C1 La1 65.3(2) . 2_666 ?
C2 C1 La1 174.4(3) . 2_666 ?
C3 C2 C6 107.9(4) . . ?
C3 C2 C1 128.1(5) . . ?
C6 C2 C1 123.7(5) . . ?
C3 C2 Fe1 69.8(3) . . ?
C6 C2 Fe1 69.8(3) . . ?
C1 C2 Fe1 120.6(3) . . ?
C4 C3 C2 107.6(5) . . ?
C4 C3 Fe1 70.6(3) . . ?
C2 C3 Fe1 69.4(3) . . ?
C5 C4 C3 109.0(5) . . ?
C5 C4 Fe1 70.5(3) . . ?
C3 C4 Fe1 69.0(3) . . ?
C4 C5 C6 108.1(5) . . ?
C4 C5 Fe1 69.6(4) . . ?
C6 C5 Fe1 68.9(3) . . ?
C5 C6 C2 107.4(5) . . ?
C5 C6 Fe1 70.8(3) . . ?
C2 C6 Fe1 68.9(3) . . ?
C8 C7 C11 107.9(7) . . ?
C8 C7 Fe1 69.9(4) . . ?
C11 C7 Fe1 69.5(4) . . ?
C7 C8 C9 108.0(7) . . ?
C7 C8 Fe1 70.9(3) . . ?
C9 C8 Fe1 69.3(4) . . ?
C8 C9 C10 108.2(9) . . ?
C8 C9 Fe1 71.0(4) . . ?
C10 C9 Fe1 70.2(5) . . ?
C11 C10 C9 107.9(8) . . ?
C11 C10 Fe1 70.7(5) . . ?
C9 C10 Fe1 69.8(5) . . ?
C10 C11 C7 108.0(7) . . ?
C10 C11 Fe1 69.7(5) . . ?
C7 C11 Fe1 70.8(4) . . ?
O4 C12 O3 120.6(5) . . ?
O4 C12 C13 120.2(5) . . ?
O3 C12 C13 119.2(5) . . ?
O4 C12 La1 59.0(2) . . ?
O3 C12 La1 61.7(2) . . ?
C13 C12 La1 177.7(4) . . ?
C17 C13 C14 107.9(4) . . ?
C17 C13 C12 126.5(5) . . ?
C14 C13 C12 125.3(5) . . ?
C17 C13 Fe2 69.3(3) . . ?
C14 C13 Fe2 70.1(3) . . ?
C12 C13 Fe2 121.6(3) . . ?
C15 C14 C13 106.5(5) . . ?
C15 C14 Fe2 69.7(3) . . ?
C13 C14 Fe2 68.7(3) . . ?
C16 C15 C14 109.0(5) . . ?
C16 C15 Fe2 70.1(3) . . ?
C14 C15 Fe2 69.4(3) . . ?
C15 C16 C17 108.7(5) . . ?
C15 C16 Fe2 69.9(3) . . ?
C17 C16 Fe2 68.9(3) . . ?
C16 C17 C13 107.8(5) . . ?
C16 C17 Fe2 70.7(3) . . ?
C13 C17 Fe2 69.3(3) . . ?
C19 C18 C22 107.5(6) . . ?
C19 C18 Fe2 69.6(3) . . ?
C22 C18 Fe2 69.5(3) . . ?
C20 C19 C18 107.6(6) . . ?
C20 C19 Fe2 70.1(4) . . ?
C18 C19 Fe2 69.8(4) . . ?
C21 C20 C19 108.9(6) . . ?
C21 C20 Fe2 69.9(4) . . ?
C19 C20 Fe2 69.7(4) . . ?
C20 C21 C22 108.5(6) . . ?
C20 C21 Fe2 70.0(4) . . ?
C22 C21 Fe2 69.9(3) . . ?
C21 C22 C18 107.5(6) . . ?
C21 C22 Fe2 69.9(4) . . ?
C18 C22 Fe2 69.5(3) . . ?
O5 C23 O6 120.2(5) . . ?
O5 C23 C24 121.1(5) . . ?
O6 C23 C24 118.7(5) . . ?
O5 C23 La1 61.6(3) . . ?
O6 C23 La1 59.2(2) . . ?
C24 C23 La1 172.8(3) . . ?
C25 C24 C28 107.4(5) . . ?
C25 C24 C23 128.2(5) . . ?
C28 C24 C23 124.4(5) . . ?
C25 C24 Fe3 68.9(3) . . ?
C28 C24 Fe3 70.1(3) . . ?
C23 C24 Fe3 124.5(3) . . ?
C26 C25 C24 107.9(5) . . ?
C26 C25 Fe3 69.8(3) . . ?
C24 C25 Fe3 70.1(3) . . ?
C27 C26 C25 108.8(5) . . ?
C27 C26 Fe3 70.6(3) . . ?
C25 C26 Fe3 69.2(3) . . ?
C26 C27 C28 108.0(5) . . ?
C26 C27 Fe3 69.0(3) . . ?
C28 C27 Fe3 69.9(3) . . ?
C27 C28 C24 107.9(5) . . ?
C27 C28 Fe3 69.7(3) . . ?
C24 C28 Fe3 68.8(3) . . ?
C33 C29 C30 105.4(9) . . ?
C33 C29 Fe3 69.9(5) . . ?
C30 C29 Fe3 68.8(4) . . ?
C31 C30 C29 106.4(9) . . ?
C31 C30 Fe3 70.1(4) . . ?
C29 C30 Fe3 68.9(4) . . ?
C32 C31 C30 109.8(10) . . ?
C32 C31 Fe3 71.3(5) . . ?
C30 C31 Fe3 69.6(5) . . ?
C31 C32 C33 108.3(10) . . ?
C31 C32 Fe3 70.3(5) . . ?
C33 C32 Fe3 69.0(5) . . ?
C29 C33 C32 110.1(11) . . ?
C29 C33 Fe3 70.5(5) . . ?
C32 C33 Fe3 70.9(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
La1 O2 2.464(3) 2_666 ?
La1 O1 2.472(3) . ?
La1 O6 2.484(3) . ?
La1 O1W 2.495(3) . ?
La1 O4 2.516(3) . ?
La1 O2W 2.528(3) . ?
La1 O5 2.538(3) . ?
La1 O3 2.574(3) . ?
La1 O1 2.680(3) 2_666 ?
La1 C23 2.883(5) . ?
La1 C12 2.920(5) . ?
La1 C1 2.950(5) 2_666 ?
Fe1 C9 1.995(7) . ?
Fe1 C10 2.000(8) . ?
Fe1 C2 2.007(4) . ?
Fe1 C3 2.012(5) . ?
Fe1 C11 2.013(6) . ?
Fe1 C8 2.016(6) . ?
Fe1 C6 2.019(5) . ?
Fe1 C7 2.029(6) . ?
Fe1 C4 2.032(5) . ?
Fe1 C5 2.045(6) . ?
Fe2 C13 2.011(5) . ?
Fe2 C17 2.012(5) . ?
Fe2 C19 2.022(6) . ?
Fe2 C18 2.024(6) . ?
Fe2 C22 2.024(6) . ?
Fe2 C21 2.024(6) . ?
Fe2 C20 2.026(6) . ?
Fe2 C14 2.030(5) . ?
Fe2 C15 2.033(5) . ?
Fe2 C16 2.035(5) . ?
Fe3 C25 1.996(5) . ?
Fe3 C33 2.003(8) . ?
Fe3 C26 2.004(5) . ?
Fe3 C30 2.009(7) . ?
Fe3 C29 2.010(7) . ?
Fe3 C24 2.011(5) . ?
Fe3 C31 2.016(8) . ?
Fe3 C27 2.024(5) . ?
Fe3 C28 2.028(5) . ?
Fe3 C32 2.028(8) . ?
O1 C1 1.286(5) . ?
O1 La1 2.680(3) 2_666 ?
O2 C1 1.236(5) . ?
O2 La1 2.464(3) 2_666 ?
O3 C12 1.271(6) . ?
O4 C12 1.256(5) . ?
O5 C23 1.252(5) . ?
O6 C23 1.276(5) . ?
C1 C2 1.483(6) . ?
C1 La1 2.950(5) 2_666 ?
C2 C3 1.402(6) . ?
C2 C6 1.420(6) . ?
C3 C4 1.397(6) . ?
C4 C5 1.391(8) . ?
C5 C6 1.400(7) . ?
C7 C8 1.359(9) . ?
C7 C11 1.371(8) . ?
C8 C9 1.361(10) . ?
C9 C10 1.364(11) . ?
C10 C11 1.359(10) . ?
C12 C13 1.467(6) . ?
C13 C17 1.423(6) . ?
C13 C14 1.424(7) . ?
C14 C15 1.420(6) . ?
C15 C16 1.391(7) . ?
C16 C17 1.397(7) . ?
C18 C19 1.406(8) . ?
C18 C22 1.420(7) . ?
C19 C20 1.391(8) . ?
C20 C21 1.387(8) . ?
C21 C22 1.389(8) . ?
C23 C24 1.461(6) . ?
C24 C25 1.403(6) . ?
C24 C28 1.419(7) . ?
C25 C26 1.399(7) . ?
C26 C27 1.391(7) . ?
C27 C28 1.399(7) . ?
C29 C33 1.361(11) . ?
C29 C30 1.450(11) . ?
C30 C31 1.385(11) . ?
C31 C32 1.333(11) . ?
C32 C33 1.383(11) . ?
C34 O7 1.359(8) . ?
