#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:29:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179181 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/29/4312945.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_4312945
loop_
_publ_author_name
'Hongwei Hou'
'Gang Li'
'Linke Li'
'Yu Zhu'
'Xiangru Meng'
'Yaoting Fan'
_publ_section_title
;
 Synthesis, Crystal Structures, and Magnetic Properties of Three Novel
 Ferrocenecarboxylato-Bridged Lanthanide Dimers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              428
_journal_page_last               435
_journal_paper_doi               10.1021/ic025753w
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C68 H72 Fe6 N0 Nd2 O19'
_chemical_formula_weight         1816.84
_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
_cell_angle_alpha                117.83(3)
_cell_angle_beta                 104.62(3)
_cell_angle_gamma                91.33(3)
_cell_formula_units_Z            1
_cell_length_a                   8.900(2)
_cell_length_b                   14.621(3)
_cell_length_c                   15.384(3)
_cell_measurement_reflns_used    180
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      2
_cell_volume                     1689.6(9)
_computing_cell_refinement       raxis
_computing_data_collection       raxis
_computing_data_reduction        raxis
_computing_molecular_graphics    texsan
_computing_publication_material  texsan
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measurement_device       R-axis-IV
_diffrn_measurement_method       'Osillation   frames'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.4292
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6415
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    2.828
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.204
_refine_diff_density_min         -1.662
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       0.0073(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.103
_refine_ls_goodness_of_fit_obs   1.132
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_restrained_S_obs      1.132
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_obs          0.0568
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0907P)²+1.0274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1508
_refine_ls_wR_factor_obs         0.1407
_reflns_number_observed          5343
_reflns_number_total             6415
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic025753w_s1_2.cif
_cod_data_source_block           complex2
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0907P)^2^+1.0274P] 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^)+(0.0907P)^2^+1.0274P] 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        1689.5(6)
_cod_database_code               4312945
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Nd1 Nd 0.29324(4) 0.55531(3) 0.45703(3) 0.03000(14) Uani 1 d . .
Fe1 Fe 0.3764(2) 0.71645(10) 0.20170(12) 0.0549(3) Uani 1 d . .
Fe2 Fe 0.61639(13) 0.80598(8) 0.88325(8) 0.0392(3) Uani 1 d . .
Fe3 Fe 0.00240(13) 0.91269(8) 0.63464(9) 0.0420(3) Uani 1 d . .
O1 O 0.2678(6) 0.5199(4) 0.2771(4) 0.0403(12) Uani 1 d . .
O2 O 0.4891(6) 0.6133(4) 0.3972(4) 0.0434(12) Uani 1 d . .
O3 O 0.5698(6) 0.5973(4) 0.5986(4) 0.0358(11) Uani 1 d . .
O4 O 0.4227(6) 0.7206(4) 0.6131(4) 0.0462(13) Uani 1 d . .
O5 O 0.0623(6) 0.6312(4) 0.5221(5) 0.0466(13) Uani 1 d . .
O6 O 0.1518(6) 0.6925(4) 0.4369(4) 0.0441(13) Uani 1 d . .
O7 O 0.0504(7) 0.4184(5) 0.3494(4) 0.0507(14) Uani 1 d . .
O8 O 0.2560(6) 0.4833(4) 0.5700(4) 0.0435(12) Uani 1 d . .
O9 O -0.0472(12) 0.4380(10) 0.1722(9) 0.128(4) Uani 1 d . .
C1 C 0.2195(27) 0.7845(15) 0.2804(19) 0.148(10) Uani 1 d . .
H1A H 0.1834(27) 0.7694(15) 0.3283(19) 0.177 Uiso 1 calc R .
C2 C 0.1532(19) 0.7421(14) 0.1745(21) 0.133(8) Uani 1 d . .
H2A H 0.0610(19) 0.6866(14) 0.1329(21) 0.159 Uiso 1 calc R .
C3 C 0.2321(21) 0.7880(15) 0.1365(17) 0.127(6) Uani 1 d . .
H3A H 0.2061(21) 0.7711(15) 0.0642(17) 0.152 Uiso 1 calc R .
C4 C 0.3548(23) 0.8591(11) 0.2140(16) 0.110(5) Uani 1 d . .
H4A H 0.4316(23) 0.9032(11) 0.2078(16) 0.132 Uiso 1 calc R .
C5 C 0.3497(22) 0.8617(11) 0.3026(14) 0.116(6) Uani 1 d . .
H5A H 0.4239(22) 0.9075(11) 0.3709(14) 0.139 Uiso 1 calc R .
C6 C 0.3775(11) 0.5598(7) 0.1269(6) 0.049(2) Uani 1 d . .
H6A H 0.2844(11) 0.5050(7) 0.0847(6) 0.059 Uiso 1 calc R .
C7 C 0.4627(12) 0.6101(7) 0.0914(7) 0.057(2) Uani 1 d . .
H7B H 0.4383(12) 0.5966(7) 0.0203(7) 0.069 Uiso 1 calc R .
C8 C 0.5883(11) 0.6835(8) 0.1749(8) 0.056(2) Uani 1 d . .
H8B H 0.6663(11) 0.7299(8) 0.1722(8) 0.068 Uiso 1 calc R .
C9 C 0.5805(11) 0.6789(7) 0.2632(7) 0.054(2) Uani 1 d . .
H9A H 0.6524(11) 0.7223(7) 0.3329(7) 0.065 Uiso 1 calc R .
C10 C 0.4507(8) 0.6015(6) 0.2350(6) 0.036(2) Uani 1 d . .
C11 C 0.3982(8) 0.5771(5) 0.3055(6) 0.0342(15) Uani 1 d . .
C12 C 0.3957(14) 0.7384(11) 0.8549(9) 0.084(4) Uani 1 d . .
H12A H 0.3143(14) 0.7039(11) 0.7880(9) 0.101 Uiso 1 calc R .
C13 C 0.5056(20) 0.6912(9) 0.8923(15) 0.103(6) Uani 1 d . .
H13A H 0.5156(20) 0.6168(9) 0.8587(15) 0.123 Uiso 1 calc R .
C14 C 0.5973(17) 0.7710(16) 0.9921(13) 0.108(5) Uani 1 d . .
H14A H 0.6834(17) 0.7621(16) 1.0401(13) 0.129 Uiso 1 calc R .
C15 C 0.5379(16) 0.8599(11) 1.0096(9) 0.084(4) Uani 1 d . .
H15A H 0.5782(16) 0.9280(11) 1.0722(9) 0.101 Uiso 1 calc R .
C16 C 0.4184(13) 0.8419(9) 0.9277(11) 0.072(3) Uani 1 d . .
H16A H 0.3569(13) 0.8943(9) 0.9210(11) 0.086 Uiso 1 calc R .
C17 C 0.7836(9) 0.7459(7) 0.8115(6) 0.048(2) Uani 1 d . .
H17A H 0.8157(9) 0.6774(7) 0.7946(6) 0.058 Uiso 1 calc R .
C18 C 0.8487(10) 0.8397(8) 0.9031(7) 0.063(3) Uani 1 d . .
H18A H 0.9344(10) 0.8475(8) 0.9616(7) 0.075 Uiso 1 calc R .
C19 C 0.7713(11) 0.9226(7) 0.8986(7) 0.060(2) Uani 1 d . .
H19A H 0.7945(11) 0.9963(7) 0.9526(7) 0.072 Uiso 1 calc R .
C20 C 0.6522(10) 0.8780(6) 0.8023(6) 0.043(2) Uani 1 d . .
H20A H 0.5783(10) 0.9155(6) 0.7777(6) 0.052 Uiso 1 calc R .
C21 C 0.6586(8) 0.7676(6) 0.7474(5) 0.0347(15) Uani 1 d . .
C22 C 0.5459(8) 0.6926(5) 0.6493(5) 0.0344(15) Uani 1 d . .
C23 C 0.2191(13) 1.0028(10) 0.7025(8) 0.080(4) Uani 1 d . .
H23A H 0.2869(13) 1.0150(10) 0.6664(8) 0.096 Uiso 1 calc R .
C24 C 0.2163(11) 0.9177(8) 0.7251(8) 0.065(3) Uani 1 d . .
H24A H 0.2827(11) 0.8630(8) 0.7100(8) 0.078 Uiso 1 calc R .
C25 C 0.1075(14) 0.9342(9) 0.7792(7) 0.072(3) Uani 1 d . .
H25A H 0.0789(14) 0.8902(9) 0.8068(7) 0.086 Uiso 1 calc R .
C26 C 0.0413(16) 1.0223(9) 0.7852(8) 0.085(4) Uani 1 d . .
H26A H -0.0415(16) 1.0489(9) 0.8176(8) 0.102 Uiso 1 calc R .
C27 C 0.1066(14) 1.0645(8) 0.7392(9) 0.078(3) Uani 1 d . .
H27A H 0.0824(14) 1.1271(8) 0.7340(9) 0.094 Uiso 1 calc R .
C28 C -0.1639(9) 0.7814(6) 0.5610(7) 0.045(2) Uani 1 d . .
H28A H -0.1859(9) 0.7368(6) 0.5894(7) 0.055 Uiso 1 calc R .
C29 C -0.2376(11) 0.8681(7) 0.5674(8) 0.057(2) Uani 1 d . .
H29A H -0.3178(11) 0.8945(7) 0.6024(8) 0.068 Uiso 1 calc R .
C30 C -0.1745(10) 0.9110(7) 0.5178(7) 0.052(2) Uani 1 d . .
H30A H -0.2030(10) 0.9731(7) 0.5126(7) 0.063 Uiso 1 calc R .
C31 C -0.0562(9) 0.8524(6) 0.4788(6) 0.045(2) Uani 1 d . .
H31A H 0.0066(9) 0.8651(6) 0.4403(6) 0.053 Uiso 1 calc R .
C32 C -0.0520(8) 0.7698(6) 0.5053(6) 0.037(2) Uani 1 d . .
C33 C 0.0607(7) 0.6956(5) 0.4879(6) 0.0333(15) Uani 1 d . .
C34 C -0.1423(18) 0.5151(14) 0.1788(16) 0.133(7) Uani 1 d . .
O10 O 0.3807(41) 0.8761(29) 0.5117(32) 0.236(18) Uani 0.50 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'
Nd Nd -0.1943 3.0179 '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
O4 Nd1 O3 120.7(2) . 2_666 ?
O4 Nd1 O2 80.2(2) . . ?
O3 Nd1 O2 79.3(2) 2_666 . ?
O4 Nd1 O6 74.5(2) . . ?
O3 Nd1 O6 155.1(2) 2_666 . ?
O2 Nd1 O6 84.7(2) . . ?
O4 Nd1 O8 88.1(2) . . ?
O3 Nd1 O8 78.2(2) 2_666 . ?
O2 Nd1 O8 144.5(2) . . ?
O6 Nd1 O8 124.3(2) . . ?
O4 Nd1 O7 148.2(2) . . ?
O3 Nd1 O7 83.4(2) 2_666 . ?
O2 Nd1 O7 127.8(2) . . ?
O6 Nd1 O7 91.6(2) . . ?
O8 Nd1 O7 76.2(2) . . ?
O4 Nd1 O1 124.5(2) . . ?
O3 Nd1 O1 81.0(2) 2_666 . ?
O2 Nd1 O1 52.4(2) . . ?
O6 Nd1 O1 74.0(2) . . ?
O8 Nd1 O1 147.2(2) . . ?
O7 Nd1 O1 76.5(2) . . ?
O4 Nd1 O5 77.3(2) . . ?
O3 Nd1 O5 146.2(2) 2_666 . ?
O2 Nd1 O5 134.2(2) . . ?
O6 Nd1 O5 51.1(2) . . ?
O8 Nd1 O5 73.8(2) . . ?
O7 Nd1 O5 71.9(2) . . ?
O1 Nd1 O5 113.8(2) . . ?
O4 Nd1 O3 50.9(2) . . ?
O3 Nd1 O3 70.0(2) 2_666 . ?
O2 Nd1 O3 74.6(2) . . ?
O6 Nd1 O3 123.8(2) . . ?
O8 Nd1 O3 72.0(2) . . ?
O7 Nd1 O3 141.8(2) . . ?
O1 Nd1 O3 123.5(2) . . ?
O5 Nd1 O3 117.3(2) . . ?
O4 Nd1 C11 101.7(2) . . ?
O3 Nd1 C11 81.2(2) 2_666 . ?
O2 Nd1 C11 26.4(2) . . ?
O6 Nd1 C11 76.1(2) . . ?
O8 Nd1 C11 159.4(2) . . ?
O7 Nd1 C11 102.5(2) . . ?
O1 Nd1 C11 26.2(2) . . ?
O5 Nd1 C11 125.9(2) . . ?
O3 Nd1 C11 100.1(2) . . ?
O4 Nd1 C33 73.3(2) . . ?
O3 Nd1 C33 165.4(2) 2_666 . ?
O2 Nd1 C33 109.1(2) . . ?
O6 Nd1 C33 25.2(2) . . ?
O8 Nd1 C33 99.2(2) . . ?
O7 Nd1 C33 82.1(2) . . ?
O1 Nd1 C33 94.5(2) . . ?
O5 Nd1 C33 25.9(2) . . ?
O3 Nd1 C33 123.2(2) . . ?
C11 Nd1 C33 101.0(2) . . ?
O4 Nd1 C22 25.0(2) . . ?
O3 Nd1 C22 95.9(2) 2_666 . ?
O2 Nd1 C22 76.6(2) . . ?
O6 Nd1 C22 98.9(2) . . ?
O8 Nd1 C22 78.7(2) . . ?
O7 Nd1 C22 154.5(2) . . ?
O1 Nd1 C22 128.8(2) . . ?
O5 Nd1 C22 96.8(2) . . ?
O3 Nd1 C22 26.0(2) . . ?
C11 Nd1 C22 102.6(2) . . ?
C33 Nd1 C22 97.6(2) . . ?
C2 Fe1 C4 66.3(7) . . ?
C2 Fe1 C5 66.6(8) . . ?
C4 Fe1 C5 39.2(6) . . ?
C2 Fe1 C6 109.0(6) . . ?
C4 Fe1 C6 155.7(6) . . ?
C5 Fe1 C6 163.3(6) . . ?
C2 Fe1 C7 123.5(8) . . ?
C4 Fe1 C7 120.4(5) . . ?
C5 Fe1 C7 155.8(6) . . ?
C6 Fe1 C7 40.4(3) . . ?
C2 Fe1 C3 39.2(6) . . ?
C4 Fe1 C3 38.9(6) . . ?
C5 Fe1 C3 65.4(8) . . ?
C6 Fe1 C3 122.3(7) . . ?
C7 Fe1 C3 107.3(7) . . ?
C2 Fe1 C9 160.6(6) . . ?
C4 Fe1 C9 124.2(7) . . ?
C5 Fe1 C9 110.0(6) . . ?
C6 Fe1 C9 68.4(4) . . ?
C7 Fe1 C9 67.8(4) . . ?
C3 Fe1 C9 158.8(6) . . ?
C2 Fe1 C1 40.2(8) . . ?
C4 Fe1 C1 68.8(6) . . ?
C5 Fe1 C1 41.8(7) . . ?
C6 Fe1 C1 124.2(6) . . ?
C7 Fe1 C1 159.6(8) . . ?
C3 Fe1 C1 67.5(7) . . ?
C9 Fe1 C1 124.2(7) . . ?
C2 Fe1 C8 158.3(8) . . ?
C4 Fe1 C8 106.9(6) . . ?
C5 Fe1 C8 122.2(6) . . ?
C6 Fe1 C8 68.2(4) . . ?
C7 Fe1 C8 40.3(4) . . ?
C3 Fe1 C8 122.6(6) . . ?
C9 Fe1 C8 40.3(4) . . ?
C1 Fe1 C8 159.2(8) . . ?
C2 Fe1 C10 124.5(5) . . ?
C4 Fe1 C10 161.4(7) . . ?
C5 Fe1 C10 126.8(6) . . ?
C6 Fe1 C10 41.1(3) . . ?
C7 Fe1 C10 68.5(3) . . ?
C3 Fe1 C10 158.8(6) . . ?
C9 Fe1 C10 40.8(3) . . ?
C1 Fe1 C10 108.8(5) . . ?
C8 Fe1 C10 68.5(3) . . ?
C13 Fe2 C14 41.7(6) . . ?
C13 Fe2 C12 39.8(6) . . ?
C14 Fe2 C12 67.4(6) . . ?
C13 Fe2 C18 128.4(6) . . ?
C14 Fe2 C18 107.7(5) . . ?
C12 Fe2 C18 166.7(6) . . ?
C13 Fe2 C21 117.0(5) . . ?
C14 Fe2 C21 151.3(6) . . ?
C12 Fe2 C21 109.3(4) . . ?
C18 Fe2 C21 68.5(4) . . ?
C13 Fe2 C16 66.6(5) . . ?
C14 Fe2 C16 65.8(6) . . ?
C12 Fe2 C16 39.4(5) . . ?
C18 Fe2 C16 151.5(5) . . ?
C21 Fe2 C16 130.9(4) . . ?
C13 Fe2 C20 151.1(6) . . ?
C14 Fe2 C20 166.0(6) . . ?
C12 Fe2 C20 119.1(5) . . ?
C18 Fe2 C20 68.6(4) . . ?
C21 Fe2 C20 41.4(3) . . ?
C16 Fe2 C20 110.5(4) . . ?
C13 Fe2 C15 66.9(5) . . ?
C14 Fe2 C15 38.9(6) . . ?
C12 Fe2 C15 65.6(5) . . ?
C18 Fe2 C15 119.1(5) . . ?
C21 Fe2 C15 167.8(5) . . ?
C16 Fe2 C15 38.3(5) . . ?
C20 Fe2 C15 129.9(5) . . ?
C13 Fe2 C17 107.6(4) . . ?
C14 Fe2 C17 117.4(6) . . ?
C12 Fe2 C17 129.8(5) . . ?
C18 Fe2 C17 40.1(4) . . ?
C21 Fe2 C17 41.2(3) . . ?
C16 Fe2 C17 168.2(5) . . ?
C20 Fe2 C17 69.2(4) . . ?
C15 Fe2 C17 150.6(5) . . ?
C13 Fe2 C19 167.1(7) . . ?
C14 Fe2 C19 128.0(6) . . ?
C12 Fe2 C19 151.7(6) . . ?
C18 Fe2 C19 41.0(4) . . ?
C21 Fe2 C19 68.9(3) . . ?
C16 Fe2 C19 119.4(4) . . ?
C20 Fe2 C19 40.6(4) . . ?
C15 Fe2 C19 109.9(5) . . ?
C17 Fe2 C19 68.6(4) . . ?
C23 Fe3 C24 41.6(5) . . ?
C23 Fe3 C32 124.1(4) . . ?
C24 Fe3 C32 106.9(4) . . ?
C23 Fe3 C28 158.9(5) . . ?
C24 Fe3 C28 120.5(4) . . ?
C32 Fe3 C28 41.2(3) . . ?
C23 Fe3 C26 65.9(5) . . ?
C24 Fe3 C26 67.7(5) . . ?
C32 Fe3 C26 159.4(5) . . ?
C28 Fe3 C26 122.9(5) . . ?
C23 Fe3 C31 109.8(4) . . ?
C24 Fe3 C31 124.7(4) . . ?
C32 Fe3 C31 41.4(3) . . ?
C28 Fe3 C31 69.4(3) . . ?
C26 Fe3 C31 157.9(5) . . ?
C23 Fe3 C27 40.5(5) . . ?
C24 Fe3 C27 69.3(4) . . ?
C32 Fe3 C27 160.3(5) . . ?
C28 Fe3 C27 157.6(5) . . ?
C26 Fe3 C27 38.5(5) . . ?
C31 Fe3 C27 123.9(5) . . ?
C23 Fe3 C25 66.7(5) . . ?
C24 Fe3 C25 39.7(4) . . ?
C32 Fe3 C25 123.2(4) . . ?
C28 Fe3 C25 106.7(4) . . ?
C26 Fe3 C25 40.1(5) . . ?
C31 Fe3 C25 160.6(4) . . ?
C27 Fe3 C25 66.9(5) . . ?
C23 Fe3 C30 126.5(5) . . ?
C24 Fe3 C30 163.1(4) . . ?
C32 Fe3 C30 68.6(3) . . ?
C28 Fe3 C30 67.6(4) . . ?
C26 Fe3 C30 122.3(4) . . ?
C31 Fe3 C30 41.2(3) . . ?
C27 Fe3 C30 109.2(4) . . ?
C25 Fe3 C30 156.4(4) . . ?
C23 Fe3 C29 160.4(5) . . ?
C24 Fe3 C29 155.6(4) . . ?
C32 Fe3 C29 68.6(3) . . ?
C28 Fe3 C29 40.4(3) . . ?
C26 Fe3 C29 107.7(5) . . ?
C31 Fe3 C29 68.7(4) . . ?
C27 Fe3 C29 123.0(4) . . ?
C25 Fe3 C29 121.4(4) . . ?
C30 Fe3 C29 39.5(4) . . ?
C11 O1 Nd1 92.5(4) . . ?
C11 O2 Nd1 94.4(4) . . ?
C22 O3 Nd1 160.3(4) . 2_666 ?
C22 O3 Nd1 89.1(4) . . ?
Nd1 O3 Nd1 110.0(2) 2_666 . ?
C22 O4 Nd1 100.5(4) . . ?
C33 O5 Nd1 92.7(4) . . ?
C33 O6 Nd1 96.7(4) . . ?
C2 C1 C5 102.0(14) . . ?
C2 C1 Fe1 68.2(8) . . ?
C5 C1 Fe1 68.3(7) . . ?
C3 C2 C1 111.3(19) . . ?
C3 C2 Fe1 71.6(8) . . ?
C1 C2 Fe1 71.6(10) . . ?
C4 C3 C2 108.9(20) . . ?
C4 C3 Fe1 70.0(8) . . ?
C2 C3 Fe1 69.2(9) . . ?
C3 C4 C5 108.1(16) . . ?
C3 C4 Fe1 71.0(8) . . ?
C5 C4 Fe1 70.5(8) . . ?
C4 C5 C1 109.7(18) . . ?
C4 C5 Fe1 70.3(8) . . ?
C1 C5 Fe1 69.9(8) . . ?
C7 C6 C10 108.3(7) . . ?
C7 C6 Fe1 70.0(5) . . ?
C10 C6 Fe1 70.3(4) . . ?
C6 C7 C8 108.8(8) . . ?
C6 C7 Fe1 69.6(5) . . ?
C8 C7 Fe1 70.5(5) . . ?
C7 C8 C9 107.5(8) . . ?
C7 C8 Fe1 69.2(5) . . ?
C9 C8 Fe1 69.4(5) . . ?
C8 C9 C10 109.1(8) . . ?
C8 C9 Fe1 70.3(6) . . ?
C10 C9 Fe1 70.1(5) . . ?
C9 C10 C6 106.2(7) . . ?
C9 C10 C11 125.8(7) . . ?
C6 C10 C11 127.8(7) . . ?
C9 C10 Fe1 69.2(5) . . ?
C6 C10 Fe1 68.6(5) . . ?
C11 C10 Fe1 123.4(5) . . ?
O1 C11 O2 119.9(7) . . ?
O1 C11 C10 121.6(7) . . ?
O2 C11 C10 118.4(6) . . ?
O1 C11 Nd1 61.3(4) . . ?
O2 C11 Nd1 59.2(4) . . ?
C10 C11 Nd1 173.2(5) . . ?
C16 C12 C13 108.2(12) . . ?
C16 C12 Fe2 71.0(6) . . ?
C13 C12 Fe2 69.3(7) . . ?
C12 C13 C14 106.2(11) . . ?
C12 C13 Fe2 70.9(7) . . ?
C14 C13 Fe2 69.3(6) . . ?
C15 C14 C13 106.9(13) . . ?
C15 C14 Fe2 72.0(7) . . ?
C13 C14 Fe2 69.0(7) . . ?
C16 C15 C14 109.8(12) . . ?
C16 C15 Fe2 70.8(6) . . ?
C14 C15 Fe2 69.2(7) . . ?
C15 C16 C12 108.9(12) . . ?
C15 C16 Fe2 70.9(6) . . ?
C12 C16 Fe2 69.7(6) . . ?
C18 C17 C21 107.5(8) . . ?
C18 C17 Fe2 69.1(5) . . ?
C21 C17 Fe2 68.9(4) . . ?
C17 C18 C19 109.8(9) . . ?
C17 C18 Fe2 70.8(5) . . ?
C19 C18 Fe2 70.5(5) . . ?
C20 C19 C18 107.2(7) . . ?
C20 C19 Fe2 69.3(4) . . ?
C18 C19 Fe2 68.5(5) . . ?
C19 C20 C21 107.9(8) . . ?
C19 C20 Fe2 70.1(5) . . ?
C21 C20 Fe2 69.0(4) . . ?
C17 C21 C20 107.6(7) . . ?
C17 C21 C22 127.7(7) . . ?
C20 C21 C22 124.5(7) . . ?
C17 C21 Fe2 69.9(4) . . ?
C20 C21 Fe2 69.6(4) . . ?
C22 C21 Fe2 121.2(5) . . ?
O4 C22 O3 119.4(6) . . ?
O4 C22 C21 119.8(6) . . ?
O3 C22 C21 120.8(6) . . ?
O4 C22 Nd1 54.6(3) . . ?
O3 C22 Nd1 64.9(3) . . ?
C21 C22 Nd1 174.0(5) . . ?
C27 C23 C24 108.8(11) . . ?
C27 C23 Fe3 70.4(6) . . ?
C24 C23 Fe3 69.3(5) . . ?
C25 C24 C23 105.1(10) . . ?
C25 C24 Fe3 70.8(6) . . ?
C23 C24 Fe3 69.2(5) . . ?
C24 C25 C26 108.9(11) . . ?
C24 C25 Fe3 69.5(6) . . ?
C26 C25 Fe3 69.5(6) . . ?
C27 C26 C25 110.4(12) . . ?
C27 C26 Fe3 71.1(7) . . ?
C25 C26 Fe3 70.4(6) . . ?
C26 C27 C23 106.8(11) . . ?
C26 C27 Fe3 70.4(6) . . ?
C23 C27 Fe3 69.2(6) . . ?
C29 C28 C32 108.3(8) . . ?
C29 C28 Fe3 70.7(5) . . ?
C32 C28 Fe3 69.3(4) . . ?
C30 C29 C28 108.6(8) . . ?
C30 C29 Fe3 70.2(5) . . ?
C28 C29 Fe3 68.9(5) . . ?
C29 C30 C31 109.3(7) . . ?
C29 C30 Fe3 70.3(5) . . ?
C31 C30 Fe3 68.8(5) . . ?
C32 C31 C30 106.2(7) . . ?
C32 C31 Fe3 69.0(4) . . ?
C30 C31 Fe3 70.0(5) . . ?
C28 C32 C31 107.6(7) . . ?
C28 C32 C33 126.9(7) . . ?
C31 C32 C33 125.2(7) . . ?
C28 C32 Fe3 69.4(4) . . ?
C31 C32 Fe3 69.6(4) . . ?
C33 C32 Fe3 121.1(5) . . ?
O6 C33 O5 119.3(6) . . ?
O6 C33 C32 120.7(7) . . ?
O5 C33 C32 119.9(6) . . ?
O6 C33 Nd1 58.1(4) . . ?
O5 C33 Nd1 61.4(4) . . ?
C32 C33 Nd1 177.9(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
Nd1 O4 2.447(5) . ?
Nd1 O3 2.463(5) 2_666 ?
Nd1 O2 2.465(5) . ?
Nd1 O6 2.491(5) . ?
Nd1 O8 2.495(5) . ?
Nd1 O7 2.514(6) . ?
Nd1 O1 2.514(5) . ?
Nd1 O5 2.562(5) . ?
Nd1 O3 2.675(5) . ?
Nd1 C11 2.862(7) . ?
Nd1 C33 2.915(7) . ?
Nd1 C22 2.953(7) . ?
Fe1 C2 2.005(14) . ?
Fe1 C4 2.023(12) . ?
Fe1 C5 2.027(13) . ?
Fe1 C6 2.029(9) . ?
Fe1 C7 2.034(9) . ?
Fe1 C3 2.036(13) . ?
Fe1 C9 2.040(10) . ?
Fe1 C1 2.049(12) . ?
Fe1 C8 2.052(9) . ?
Fe1 C10 2.052(7) . ?
Fe2 C13 2.004(10) . ?
Fe2 C14 2.008(10) . ?
Fe2 C12 2.025(11) . ?
Fe2 C18 2.026(9) . ?
Fe2 C21 2.034(7) . ?
Fe2 C16 2.041(9) . ?
Fe2 C20 2.042(8) . ?
Fe2 C15 2.042(10) . ?
Fe2 C17 2.047(8) . ?
Fe2 C19 2.053(9) . ?
Fe3 C23 2.031(10) . ?
Fe3 C24 2.032(9) . ?
Fe3 C32 2.036(7) . ?
Fe3 C28 2.037(8) . ?
Fe3 C26 2.039(10) . ?
Fe3 C31 2.043(8) . ?
Fe3 C27 2.047(10) . ?
Fe3 C25 2.050(10) . ?
Fe3 C30 2.059(9) . ?
Fe3 C29 2.061(9) . ?
O1 C11 1.263(8) . ?
O2 C11 1.278(9) . ?
O3 C22 1.295(8) . ?
O3 Nd1 2.463(5) 2_666 ?
O4 C22 1.267(9) . ?
O5 C33 1.273(9) . ?
O6 C33 1.251(8) . ?
O9 C34 1.41(2) . ?
C1 C2 1.39(3) . ?
C1 C5 1.45(2) . ?
C2 C3 1.36(2) . ?
C3 C4 1.35(2) . ?
C4 C5 1.36(2) . ?
C6 C7 1.404(11) . ?
C6 C10 1.433(11) . ?
C7 C8 1.409(14) . ?
C8 C9 1.410(13) . ?
C9 C10 1.425(11) . ?
C10 C11 1.459(9) . ?
C12 C16 1.37(2) . ?
C12 C13 1.37(2) . ?
C13 C14 1.43(2) . ?
C14 C15 1.35(2) . ?
C15 C16 1.34(2) . ?
C17 C18 1.396(12) . ?
C17 C21 1.437(11) . ?
C18 C19 1.429(14) . ?
C19 C20 1.420(13) . ?
C20 C21 1.441(10) . ?
C21 C22 1.458(9) . ?
C23 C27 1.41(2) . ?
C23 C24 1.44(2) . ?
C24 C25 1.385(15) . ?
C25 C26 1.40(2) . ?
C26 C27 1.35(2) . ?
C28 C29 1.414(11) . ?
C28 C32 1.434(10) . ?
C29 C30 1.393(13) . ?
C30 C31 1.444(12) . ?
C31 C32 1.443(11) . ?
C32 C33 1.474(9) . ?
