# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2014

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#
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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_added_by_encifer

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            '[Fe3La(tea)2(dpm)6]'
_chemical_formula_iupac          '[La Fe3 (C6 H12 O3)2 (C11 H19 O2)6]'
_chemical_compound_source        synthesis
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H138 Fe3 La N2 O18'
_chemical_formula_sum            'C78 H138 Fe3 La N2 O18'
_chemical_formula_weight         1698.36

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'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_Int_Tables_number      167


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'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'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'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'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'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'
'x-y, x, -z'
'-y, -x, z-1/2'
'-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'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-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'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   16.8210(6)
_cell_length_b                   16.8210(6)
_cell_length_c                   55.396(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     13574.3(9)
_cell_formula_units_Z            6
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    8612
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      28.67

_exptl_crystal_description       ?
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      1.25
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5394
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6470
_exptl_absorpt_correction_T_max  0.8817
_exptl_absorpt_process_details   
;
SADABS - Bruker Nonius area detector scaling 
and absorption correction - V2.10'
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8APEX four-circle diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 66
_diffrn_standards_number         'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_reflns_number            51068
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         29.00
_reflns_number_total             4023
_reflns_number_gt                3389
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker-Nonius X8APEX package'
_computing_cell_refinement       'Bruker-Nonius X8APEX package'
_computing_data_reduction        'Bruker-Nonius X8APEX package'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
'WINGX publication routines v2013.3 (Farrugia, 2012)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0589P)²+24.0354P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4023
_refine_ls_number_parameters     191
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1101
_refine_ls_wR_factor_gt          0.1010
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.0000 0.0000 0.2500 0.03518(11) Uani 1 6 d S . .
Fe1 Fe 0.21280(3) 0.0000 0.2500 0.04370(14) Uani 1 2 d S . .
O1 O 0.14648(11) 0.04070(12) 0.27067(3) 0.0412(3) Uani 1 1 d . . .
N1 N 0.0000 0.0000 0.29979(6) 0.0397(7) Uani 1 3 d S . .
O2 O 0.16736(14) -0.11935(14) 0.26772(3) 0.0542(4) Uani 1 1 d . . .
O3 O 0.27308(14) -0.04770(15) 0.22719(4) 0.0571(5) Uani 1 1 d . . .
C1 C 0.16670(18) 0.05912(19) 0.29553(4) 0.0457(5) Uani 1 1 d . . .
H1A H 0.2271 0.1154 0.2976 0.055 Uiso 1 1 calc R . .
H1B H 0.1694 0.0075 0.3033 0.055 Uiso 1 1 calc R . .
C2 C 0.09215(18) 0.07174(19) 0.30732(4) 0.0457(5) Uani 1 1 d . . .
H2A H 0.0974 0.0700 0.3251 0.055 Uiso 1 1 calc R . .
H2B H 0.1010 0.1327 0.3029 0.055 Uiso 1 1 calc R . .
C3 C 0.1965(3) -0.1788(3) 0.26558(7) 0.0514(9) Uani 0.678(3) 1 d PD A 1
C4 C 0.2543(4) -0.1781(3) 0.24732(9) 0.0654(12) Uani 0.678(3) 1 d PD A 1
H4 H 0.2707 -0.2246 0.2476 0.078 Uiso 0.678(3) 1 calc PR A 1
C5 C 0.2894(3) -0.1135(3) 0.22875(7) 0.0534(9) Uani 0.678(3) 1 d PD A 1
C6 C 0.1587(5) -0.2517(4) 0.28562(11) 0.0749(17) Uani 0.678(3) 1 d PD A 1
C7 C 0.0552(6) -0.2948(6) 0.2866(2) 0.129(4) Uani 0.678(3) 1 d PDU A 1
H7A H 0.0284 -0.3271 0.2714 0.193 Uiso 0.678(3) 1 calc PR A 1
H7B H 0.0392 -0.2467 0.2889 0.193 Uiso 0.678(3) 1 calc PR A 1
H7C H 0.0309 -0.3384 0.3001 0.193 Uiso 0.678(3) 1 calc PR A 1
C8 C 0.1906(6) -0.3218(5) 0.28373(16) 0.116(3) Uani 0.678(3) 1 d PDU A 1
H8A H 0.1680 -0.3561 0.2686 0.174 Uiso 0.678(3) 1 calc PR A 1
H8B H 0.1664 -0.3643 0.2974 0.174 Uiso 0.678(3) 1 calc PR A 1
H8C H 0.2578 -0.2899 0.2839 0.174 Uiso 0.678(3) 1 calc PR A 1
C9 C 0.1950(8) -0.2027(5) 0.30952(12) 0.154(4) Uani 0.678(3) 1 d PDU A 1
H9A H 0.1768 -0.1561 0.3115 0.231 Uiso 0.678(3) 1 calc PR A 1
H9B H 0.2622 -0.1730 0.3097 0.231 Uiso 0.678(3) 1 calc PR A 1
H9C H 0.1696 -0.2472 0.3227 0.231 Uiso 0.678(3) 1 calc PR A 1
C10 C 0.3486(3) -0.1183(4) 0.20846(8) 0.0692(14) Uani 0.678(3) 1 d PD A 1
C11 C 0.3123(6) -0.1059(8) 0.18447(11) 0.135(3) Uani 0.678(3) 1 d PDU A 1
H11A H 0.3153 -0.0462 0.1842 0.202 Uiso 0.678(3) 1 calc PR A 1
H11B H 0.2484 -0.1549 0.1824 0.202 Uiso 0.678(3) 1 calc PR A 1
H11C H 0.3496 -0.1087 0.1713 0.202 Uiso 0.678(3) 1 calc PR A 1
C12 C 0.4440(4) -0.0390(7) 0.21129(17) 0.155(4) Uani 0.678(3) 1 d PDU A 1
H12A H 0.4421 0.0182 0.2121 0.233 Uiso 0.678(3) 1 calc PR A 1
H12B H 0.4814 -0.0368 0.1975 0.233 Uiso 0.678(3) 1 calc PR A 1
H12C H 0.4710 -0.0465 0.2262 0.233 Uiso 0.678(3) 1 calc PR A 1
C13 C 0.3412(10) -0.2105(6) 0.2068(2) 0.202(6) Uani 0.678(3) 1 d PDU A 1
H13A H 0.2767 -0.2578 0.2048 0.304 Uiso 0.678(3) 1 calc PR A 1
H13B H 0.3652 -0.2225 0.2217 0.304 Uiso 0.678(3) 1 calc PR A 1
H13C H 0.3769 -0.2117 0.1930 0.304 Uiso 0.678(3) 1 calc PR A 1
C14 C 0.2031(6) -0.1449(6) 0.28118(18) 0.0614(13) Uiso 0.322(3) 1 d PD . 2
C15 C 0.2916(6) -0.0880(5) 0.29046(18) 0.0614(13) Uiso 0.322(3) 1 d PD . 2
H15 H 0.3181 -0.1150 0.3003 0.074 Uiso 0.322(3) 1 calc PR A 2
C16 C 0.3431(5) 0.0066(5) 0.28600(16) 0.0614(13) Uiso 0.322(3) 1 d PD . 2
C17 C 0.1544(8) -0.2491(6) 0.2855(2) 0.0614(13) Uiso 0.322(3) 1 d PD . 2
C18 C 0.1470(11) -0.2988(10) 0.2621(2) 0.109(2) Uiso 0.322(3) 1 d PD . 2
H18A H 0.1201 -0.2782 0.2496 0.163 Uiso 0.322(3) 1 calc PR A 2
H18B H 0.1080 -0.3650 0.2646 0.163 Uiso 0.322(3) 1 calc PR A 2
H18C H 0.2083 -0.2852 0.2570 0.163 Uiso 0.322(3) 1 calc PR A 2
C19 C 0.1971(11) -0.2782(11) 0.3052(3) 0.109(2) Uiso 0.322(3) 1 d PD . 2
H19A H 0.2017 -0.2447 0.3201 0.163 Uiso 0.322(3) 1 calc PR A 2
H19B H 0.2585 -0.2644 0.3001 0.163 Uiso 0.322(3) 1 calc PR A 2
H19C H 0.1587 -0.3443 0.3080 0.163 Uiso 0.322(3) 1 calc PR A 2
C20 C 0.0580(10) -0.2771(16) 0.2939(4) 0.109(2) Uiso 0.322(3) 1 d PD . 2
H20A H 0.0273 -0.2603 0.2815 0.163 Uiso 0.322(3) 1 calc PR A 2
H20B H 0.0611 -0.2454 0.3090 0.163 Uiso 0.322(3) 1 calc PR A 2
H20C H 0.0233 -0.3436 0.2965 0.163 Uiso 0.322(3) 1 calc PR A 2
C21 C 0.4366(6) 0.0656(6) 0.29811(16) 0.0614(13) Uiso 0.322(3) 1 d PD . 2
C22 C 0.5129(9) 0.0966(11) 0.2794(3) 0.109(2) Uiso 0.322(3) 1 d PD . 2
H22A H 0.5028 0.1305 0.2665 0.163 Uiso 0.322(3) 1 calc PR A 2
H22B H 0.5127 0.0428 0.2726 0.163 Uiso 0.322(3) 1 calc PR A 2
H22C H 0.5723 0.1366 0.2871 0.163 Uiso 0.322(3) 1 calc PR A 2
C23 C 0.4492(12) 0.1564(8) 0.3075(3) 0.109(2) Uiso 0.322(3) 1 d PD . 2
H23A H 0.4341 0.1868 0.2947 0.163 Uiso 0.322(3) 1 calc PR A 2
H23B H 0.5131 0.1959 0.3125 0.163 Uiso 0.322(3) 1 calc PR A 2
H23C H 0.4085 0.1447 0.3213 0.163 Uiso 0.322(3) 1 calc PR A 2
C24 C 0.4551(10) 0.0126(10) 0.3170(2) 0.109(2) Uiso 0.322(3) 1 d PD . 2
H24A H 0.4464 -0.0446 0.3099 0.163 Uiso 0.322(3) 1 calc PR A 2
H24B H 0.4124 -0.0016 0.3305 0.163 Uiso 0.322(3) 1 calc PR A 2
H24C H 0.5183 0.0495 0.3228 0.163 Uiso 0.322(3) 1 calc PR A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 2.4826(16) 6 ?
La1 O1 2.4826(16) 5 ?
La1 O1 2.4826(16) 4 ?
La1 O1 2.4826(16) . ?
La1 O1 2.4826(16) 2 ?
La1 O1 2.4826(16) 3 ?
La1 N1 2.758(3) 4 ?
La1 N1 2.758(3) . ?
La1 Fe1 3.5795(5) 3 ?
La1 Fe1 3.5795(5) . ?
La1 Fe1 3.5795(5) 2 ?
Fe1 O1 1.9462(18) 5 ?
Fe1 O1 1.9462(18) . ?
Fe1 O2 2.0108(19) 5 ?
Fe1 O2 2.0108(19) . ?
Fe1 O3 2.0203(19) . ?
Fe1 O3 2.0203(19) 5 ?
O1 C1 1.416(3) . ?
N1 C2 1.471(3) . ?
N1 C2 1.471(3) 3 ?
N1 C2 1.471(3) 2 ?
O2 C14 1.166(9) . ?
O2 C3 1.320(4) . ?
O3 C16 1.188(9) 5 ?
O3 C5 1.269(5) . ?
C1 C2 1.520(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.399(6) . ?
C3 C6 1.537(6) . ?
C4 C5 1.395(6) . ?
C4 H4 0.9500 . ?
C5 C10 1.531(5) . ?
C6 C7 1.517(6) . ?
C6 C9 1.517(7) . ?
C6 C8 1.522(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C13 1.495(7) . ?
C10 C12 1.496(6) . ?
C10 C11 1.520(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.405(9) . ?
C14 C17 1.538(9) . ?
C15 C16 1.402(9) . ?
C15 H15 0.9500 . ?
C16 O3 1.188(9) 5 ?
C16 C21 1.533(9) . ?
C17 C18 1.513(8) . ?
C17 C19 1.514(8) . ?
C17 C20 1.517(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C24 1.502(8) . ?
C21 C22 1.523(8) . ?
C21 C23 1.524(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
O1 La1 O1 100.43(5) 6 5 ?
O1 La1 O1 100.43(5) 6 4 ?
O1 La1 O1 100.43(5) 5 4 ?
O1 La1 O1 154.53(9) 6 . ?
O1 La1 O1 62.58(8) 5 . ?
O1 La1 O1 101.29(8) 4 . ?
O1 La1 O1 101.29(8) 6 2 ?
O1 La1 O1 154.53(9) 5 2 ?
O1 La1 O1 62.58(8) 4 2 ?
O1 La1 O1 100.43(5) . 2 ?
O1 La1 O1 62.58(8) 6 3 ?
O1 La1 O1 101.29(8) 5 3 ?
O1 La1 O1 154.53(9) 4 3 ?
O1 La1 O1 100.43(5) . 3 ?
O1 La1 O1 100.43(5) 2 3 ?
O1 La1 N1 62.54(4) 6 4 ?
O1 La1 N1 62.54(4) 5 4 ?
O1 La1 N1 62.54(4) 4 4 ?
O1 La1 N1 117.46(4) . 4 ?
O1 La1 N1 117.46(4) 2 4 ?
O1 La1 N1 117.46(4) 3 4 ?
O1 La1 N1 117.46(4) 6 . ?
O1 La1 N1 117.46(4) 5 . ?
O1 La1 N1 117.46(4) 4 . ?
O1 La1 N1 62.54(4) . . ?
O1 La1 N1 62.54(4) 2 . ?
O1 La1 N1 62.54(4) 3 . ?
N1 La1 N1 180.0 4 . ?
O1 La1 Fe1 31.29(4) 6 3 ?
O1 La1 Fe1 102.73(4) 5 3 ?
O1 La1 Fe1 129.36(4) 4 3 ?
O1 La1 Fe1 129.36(4) . 3 ?
O1 La1 Fe1 102.73(4) 2 3 ?
O1 La1 Fe1 31.29(4) 3 3 ?
N1 La1 Fe1 90.0 4 3 ?
N1 La1 Fe1 90.0 . 3 ?
O1 La1 Fe1 129.36(4) 6 . ?
O1 La1 Fe1 31.29(4) 5 . ?
O1 La1 Fe1 102.73(4) 4 . ?
O1 La1 Fe1 31.29(4) . . ?
O1 La1 Fe1 129.36(4) 2 . ?
O1 La1 Fe1 102.73(4) 3 . ?
N1 La1 Fe1 90.0 4 . ?
N1 La1 Fe1 90.0 . . ?
Fe1 La1 Fe1 120.0 3 . ?
O1 La1 Fe1 102.73(4) 6 2 ?
O1 La1 Fe1 129.36(4) 5 2 ?
O1 La1 Fe1 31.29(4) 4 2 ?
O1 La1 Fe1 102.73(4) . 2 ?
O1 La1 Fe1 31.29(4) 2 2 ?
O1 La1 Fe1 129.36(4) 3 2 ?
N1 La1 Fe1 90.0 4 2 ?
N1 La1 Fe1 90.0 . 2 ?
Fe1 La1 Fe1 120.0 3 2 ?
Fe1 La1 Fe1 120.0 . 2 ?
O1 Fe1 O1 82.98(10) 5 . ?
O1 Fe1 O2 93.76(8) 5 5 ?
O1 Fe1 O2 96.48(8) . 5 ?
O1 Fe1 O2 96.48(8) 5 . ?
O1 Fe1 O2 93.76(8) . . ?
O2 Fe1 O2 166.32(12) 5 . ?
O1 Fe1 O3 92.98(8) 5 . ?
O1 Fe1 O3 175.83(8) . . ?
O2 Fe1 O3 84.76(9) 5 . ?
O2 Fe1 O3 85.66(8) . . ?
O1 Fe1 O3 175.83(8) 5 5 ?
O1 Fe1 O3 92.98(8) . 5 ?
O2 Fe1 O3 85.66(8) 5 5 ?
O2 Fe1 O3 84.76(9) . 5 ?
O3 Fe1 O3 91.07(12) . 5 ?
O1 Fe1 La1 41.49(5) 5 . ?
O1 Fe1 La1 41.49(5) . . ?
O2 Fe1 La1 96.84(6) 5 . ?
O2 Fe1 La1 96.84(6) . . ?
O3 Fe1 La1 134.46(6) . . ?
O3 Fe1 La1 134.46(6) 5 . ?
C1 O1 Fe1 122.15(16) . . ?
C1 O1 La1 127.29(15) . . ?
Fe1 O1 La1 107.22(7) . . ?
C2 N1 C2 112.29(13) . 3 ?
C2 N1 C2 112.29(13) . 2 ?
C2 N1 C2 112.29(13) 3 2 ?
C2 N1 La1 106.48(15) . . ?
C2 N1 La1 106.48(15) 3 . ?
C2 N1 La1 106.48(15) 2 . ?
C14 O2 C3 47.5(5) . . ?
C14 O2 Fe1 132.2(4) . . ?
C3 O2 Fe1 127.8(2) . . ?
C16 O3 C5 91.5(5) 5 . ?
C16 O3 Fe1 129.5(4) 5 . ?
C5 O3 Fe1 132.4(2) . . ?
O1 C1 C2 108.9(2) . . ?
O1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
O1 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N1 C2 C1 111.6(2) . . ?
N1 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
O2 C3 C4 125.3(4) . . ?
O2 C3 C6 112.2(4) . . ?
C4 C3 C6 122.5(4) . . ?
C5 C4 C3 124.1(4) . . ?
C5 C4 H4 117.9 . . ?
C3 C4 H4 117.9 . . ?
O3 C5 C4 122.5(3) . . ?
O3 C5 C10 115.3(4) . . ?
C4 C5 C10 122.2(4) . . ?
C7 C6 C9 106.4(8) . . ?
C7 C6 C8 113.4(6) . . ?
C9 C6 C8 106.2(7) . . ?
C7 C6 C3 108.9(5) . . ?
C9 C6 C3 107.6(5) . . ?
C8 C6 C3 113.8(5) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C10 C12 115.3(7) . . ?
C13 C10 C11 105.0(7) . . ?
C12 C10 C11 107.2(6) . . ?
C13 C10 C5 112.4(5) . . ?
C12 C10 C5 108.2(4) . . ?
C11 C10 C5 108.5(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C14 C15 123.3(8) . . ?
O2 C14 C17 116.2(7) . . ?
C15 C14 C17 119.9(8) . . ?
C16 C15 C14 123.5(8) . . ?
C16 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
O3 C16 C15 125.0(7) 5 . ?
O3 C16 C21 114.4(6) 5 . ?
C15 C16 C21 120.6(7) . . ?
C18 C17 C19 111.0(10) . . ?
C18 C17 C20 108.1(11) . . ?
C19 C17 C20 106.7(11) . . ?
C18 C17 C14 110.2(9) . . ?
C19 C17 C14 114.3(9) . . ?
C20 C17 C14 106.2(10) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C21 C22 106.7(9) . . ?
C24 C21 C23 113.0(10) . . ?
C22 C21 C23 102.5(9) . . ?
C24 C21 C16 111.7(8) . . ?
C22 C21 C16 109.9(8) . . ?
C23 C21 C16 112.4(9) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.072
_database_code_depnum_ccdc_archive 'CCDC 1004458'
