#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:29:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179181 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/29/4312946.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_4312946
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            'C34 H35 Fe3 O9 Y'
_chemical_formula_weight         844.05
_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                117.42(3)
_cell_angle_beta                 91.03(3)
_cell_angle_gamma                104.92(3)
_cell_formula_units_Z            2
_cell_length_a                   8.812(2)
_cell_length_b                   15.286(3)
_cell_length_c                   15.542(3)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2
_cell_volume                     1772.8(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    0.0536
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5701
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    2.874
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.716
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       0.0453(42)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.095
_refine_ls_goodness_of_fit_obs   1.126
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_restrained_S_obs      1.126
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_obs          0.0926
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1647P)²+9.9512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2649
_refine_ls_wR_factor_obs         0.2551
_reflns_number_observed          4991
_reflns_number_total             5701
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic025753w_s1_3.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1647P)^2^+9.9512P] 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^)+(0.1647P)^2^+9.9512P] 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        1772.9(6)
_cod_database_code               4312946
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
Y1 Y 0.20731(9) 0.04236(6) 0.44562(6) 0.0225(3) Uani 1 d . .
Fe1 Fe -0.1165(2) -0.38217(14) 0.19630(15) 0.0597(5) Uani 1 d . .
Fe2 Fe 0.1306(3) 0.2998(2) 0.2851(2) 0.0725(6) Uani 1 d . .
Fe3 Fe 0.4933(2) -0.13387(15) 0.08967(14) 0.0614(6) Uani 1 d . .
C1 C 0.0040(39) -0.3906(27) 0.3115(16) 0.138(11) Uani 1 d . .
H1A H -0.0042(39) -0.3554(27) 0.3815(16) 0.166 Uiso 1 calc R .
C2 C -0.1015(29) -0.4902(20) 0.2360(25) 0.122(8) Uani 1 d . .
H2A H -0.1914(29) -0.5342(20) 0.2480(25) 0.146 Uiso 1 calc R .
C3 C -0.0528(27) -0.5147(13) 0.1399(19) 0.107(7) Uani 1 d . .
H3A H -0.1012(27) -0.5777(13) 0.0777(19) 0.128 Uiso 1 calc R .
C4 C 0.0835(25) -0.4309(18) 0.1548(18) 0.108(7) Uani 1 d . .
H4A H 0.1443(25) -0.4246(18) 0.1047(18) 0.130 Uiso 1 calc R .
C5 C 0.1100(22) -0.3519(14) 0.2629(14) 0.091(6) Uani 1 d . .
H5A H 0.1910(22) -0.2842(14) 0.2941(14) 0.109 Uiso 1 calc R .
C6 C -0.2793(15) -0.3097(10) 0.2602(12) 0.068(4) Uani 1 d . .
H6A H -0.3115(15) -0.2948(10) 0.3243(12) 0.082 Uiso 1 calc R .
C7 C -0.3554(19) -0.4055(12) 0.1586(14) 0.087(5) Uani 1 d . .
H7A H -0.4414(19) -0.4663(12) 0.1483(14) 0.105 Uiso 1 calc R .
C8 C -0.2728(19) -0.3950(12) 0.0810(13) 0.079(5) Uani 1 d . .
H8A H -0.2920(19) -0.4464(12) 0.0113(13) 0.095 Uiso 1 calc R .
C9 C -0.1538(18) -0.2957(10) 0.1287(10) 0.064(3) Uani 1 d . .
H9A H -0.0761(18) -0.2683(10) 0.0961(10) 0.076 Uiso 1 calc R .
C10 C -0.1579(15) -0.2442(9) 0.2362(10) 0.055(3) Uani 1 d . .
C11 C -0.0463(15) -0.1474(9) 0.3147(10) 0.053(3) Uani 1 d . .
C12 C 0.3525(39) 0.3315(43) 0.2640(30) 0.200(18) Uani 1 d . .
H12A H 0.4465(39) 0.3710(43) 0.3152(30) 0.240 Uiso 1 calc R .
C13 C 0.2693(40) 0.3720(30) 0.2182(27) 0.162(13) Uani 1 d . .
H13A H 0.2923(40) 0.4452(30) 0.2369(27) 0.194 Uiso 1 calc R .
C14 C 0.1522(32) 0.2892(20) 0.1386(18) 0.112(7) Uani 1 d . .
H14A H 0.0743(32) 0.2955(20) 0.0977(18) 0.134 Uiso 1 calc R .
C15 C 0.1564(41) 0.2006(19) 0.1393(20) 0.142(11) Uani 1 d . .
H15A H 0.0801(41) 0.1327(19) 0.0966(20) 0.170 Uiso 1 calc R .
C16 C 0.2814(52) 0.2189(33) 0.2134(28) 0.178(19) Uani 1 d . .
H16A H 0.3152(52) 0.1678(33) 0.2238(28) 0.213 Uiso 1 calc R .
C17 C 0.1294(17) 0.3688(11) 0.4402(11) 0.066(4) Uani 1 d . .
H17A H 0.2218(17) 0.4094(11) 0.4925(11) 0.079 Uiso 1 calc R .
C18 C 0.0365(21) 0.4082(12) 0.3918(13) 0.078(4) Uani 1 d . .
H18A H 0.0582(21) 0.4805(12) 0.4073(13) 0.093 Uiso 1 calc R .
C19 C -0.0880(23) 0.3227(15) 0.3185(16) 0.094(6) Uani 1 d . .
H19A H -0.1672(23) 0.3268(15) 0.2764(16) 0.112 Uiso 1 calc R .
C20 C -0.0789(18) 0.2307(12) 0.3190(12) 0.074(4) Uani 1 d . .
H20A H -0.1505(18) 0.1608(12) 0.2775(12) 0.088 Uiso 1 calc R .
C21 C 0.0533(15) 0.2609(10) 0.3965(10) 0.056(3) Uani 1 d . .
C22 C 0.1051(14) 0.1916(9) 0.4208(10) 0.053(3) Uani 1 d . .
C23 C 0.2750(21) -0.1966(15) 0.0058(18) 0.108(7) Uani 1 d . .
H23A H 0.2082(21) -0.1566(15) 0.0002(18) 0.130 Uiso 1 calc R .
C24 C 0.3868(26) -0.2365(16) -0.0641(14) 0.099(6) Uani 1 d . .
H24A H 0.4101(26) -0.2283(16) -0.1218(14) 0.119 Uiso 1 calc R .
C25 C 0.4504(30) -0.2843(15) -0.0244(19) 0.130(10) Uani 1 d . .
H25A H 0.5364(30) -0.3141(15) -0.0497(19) 0.156 Uiso 1 calc R .
C26 C 0.3887(20) -0.2781(12) 0.0711(16) 0.093(6) Uani 1 d . .
H26A H 0.4161(20) -0.3090(12) 0.1099(16) 0.111 Uiso 1 calc R .
C27 C 0.2786(17) -0.2263(14) 0.0838(13) 0.084(5) Uani 1 d . .
H27A H 0.2133(17) -0.2108(14) 0.1362(13) 0.101 Uiso 1 calc R .
C28 C 0.5542(15) 0.0216(10) 0.1499(11) 0.061(3) Uani 1 d . .
H28A H 0.4883(15) 0.0593(10) 0.1387(11) 0.073 Uiso 1 calc R .
C29 C 0.6698(17) -0.0148(11) 0.0908(11) 0.070(4) Uani 1 d . .
H29A H 0.6987(17) -0.0058(11) 0.0341(11) 0.084 Uiso 1 calc R .
C30 C 0.7366(18) -0.0656(12) 0.1326(11) 0.074(4) Uani 1 d . .
H30A H 0.8179(18) -0.1002(12) 0.1075(11) 0.089 Uiso 1 calc R .
C31 C 0.6605(15) -0.0588(12) 0.2189(10) 0.064(3) Uani 1 d . .
H31A H 0.6816(15) -0.0897(12) 0.2592(10) 0.077 Uiso 1 calc R .
C32 C 0.5497(15) -0.0038(10) 0.2318(10) 0.059(3) Uani 1 d . .
C33 C 0.4358(14) 0.0125(10) 0.3085(10) 0.057(3) Uani 1 d . .
C34 C 0.6424(26) 0.3260(29) 0.4835(23) 0.203(18) Uani 1 d . .
H34A H 0.7161(287) 0.3929(69) 0.5036(94) 0.304 Uiso 1 calc R .
H34B H 0.5693(46) 0.3065(259) 0.4267(83) 0.304 Uiso 1 calc R .
H34C H 0.6996(319) 0.2763(187) 0.4679(167) 0.304 Uiso 1 calc R .
O1 O 0.0848(11) -0.1084(7) 0.2892(7) 0.064(2) Uani 1 d . .
O2 O -0.0699(10) -0.0956(6) 0.4096(6) 0.054(2) Uani 1 d . .
O3 O 0.2380(10) 0.2207(7) 0.4813(7) 0.058(2) Uani 1 d . .
O4 O 0.0170(10) 0.0959(7) 0.3847(7) 0.063(2) Uani 1 d . .
O5 O 0.3434(10) 0.0638(7) 0.3131(7) 0.061(2) Uani 1 d . .
O6 O 0.4335(12) -0.0220(8) 0.3744(7) 0.065(2) Uani 1 d . .
O7 O 0.4414(11) 0.1481(8) 0.5753(8) 0.071(3) Uani 1 d . .
O8 O 0.2412(10) -0.0666(7) 0.5174(7) 0.061(2) Uani 1 d . .
O9 O 0.5490(22) 0.3299(15) 0.5683(18) 0.163(8) Uani 1 d . .
H9 H 0.5522(391) 0.2822(178) 0.5784(190) 0.244 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'
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'
Y Y -2.7962 3.5667 '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 Y1 O1 77.3(3) . . ?
O4 Y1 O3 55.0(3) . . ?
O1 Y1 O3 124.2(3) . . ?
O4 Y1 O7 129.3(3) . . ?
O1 Y1 O7 148.9(3) . . ?
O3 Y1 O7 75.2(3) . . ?
O4 Y1 O8 144.6(3) . . ?
O1 Y1 O8 91.2(3) . . ?
O3 Y1 O8 144.4(3) . . ?
O7 Y1 O8 74.7(3) . . ?
O4 Y1 O2 82.9(3) . 2_556 ?
O1 Y1 O2 122.8(3) . 2_556 ?
O3 Y1 O2 81.5(3) . 2_556 ?
O7 Y1 O2 81.0(3) . 2_556 ?
O8 Y1 O2 75.4(3) . 2_556 ?
O4 Y1 O6 131.3(3) . . ?
O1 Y1 O6 75.6(3) . . ?
O3 Y1 O6 113.6(3) . . ?
O7 Y1 O6 74.1(3) . . ?
O8 Y1 O6 75.4(3) . . ?
O2 Y1 O6 145.6(3) 2_556 . ?
O4 Y1 O5 80.7(3) . . ?
O1 Y1 O5 71.2(3) . . ?
O3 Y1 O5 73.9(3) . . ?
O7 Y1 O5 95.2(3) . . ?
O8 Y1 O5 127.4(3) . . ?
O2 Y1 O5 155.2(3) 2_556 . ?
O6 Y1 O5 52.5(3) . . ?
O4 Y1 O2 74.0(3) . . ?
O1 Y1 O2 54.0(3) . . ?
O3 Y1 O2 123.7(3) . . ?
O7 Y1 O2 139.8(3) . . ?
O8 Y1 O2 72.2(3) . . ?
O2 Y1 O2 69.1(3) 2_556 . ?
O6 Y1 O2 117.8(3) . . ?
O5 Y1 O2 123.0(3) . . ?
O4 Y1 C22 27.3(3) . . ?
O1 Y1 C22 99.7(4) . . ?
O3 Y1 C22 27.9(3) . . ?
O7 Y1 C22 103.0(4) . . ?
O8 Y1 C22 159.0(3) . . ?
O2 Y1 C22 83.5(3) 2_556 . ?
O6 Y1 C22 124.7(3) . . ?
O5 Y1 C22 73.4(3) . . ?
O2 Y1 C22 99.7(3) . . ?
O4 Y1 C33 104.7(3) . . ?
O1 Y1 C33 70.1(3) . . ?
O3 Y1 C33 93.8(3) . . ?
O7 Y1 C33 85.7(3) . . ?
O8 Y1 C33 102.4(3) . . ?
O2 Y1 C33 166.6(3) 2_556 . ?
O6 Y1 C33 27.4(3) . . ?
O5 Y1 C33 25.2(3) . . ?
O2 Y1 C33 123.2(3) . . ?
C22 Y1 C33 98.2(4) . . ?
O4 Y1 C11 74.2(3) . . ?
O1 Y1 C11 26.2(3) . . ?
O3 Y1 C11 129.1(3) . . ?
O7 Y1 C11 155.3(3) . . ?
O8 Y1 C11 80.9(3) . . ?
O2 Y1 C11 96.8(3) 2_556 . ?
O6 Y1 C11 96.2(3) . . ?
O5 Y1 C11 96.5(3) . . ?
O2 Y1 C11 27.7(3) . . ?
C22 Y1 C11 101.2(3) . . ?
C33 Y1 C11 95.9(3) . . ?
C6 Fe1 C3 147.4(8) . . ?
C6 Fe1 C10 41.6(5) . . ?
C3 Fe1 C10 170.1(8) . . ?
C6 Fe1 C2 112.7(9) . . ?
C3 Fe1 C2 42.1(9) . . ?
C10 Fe1 C2 147.1(10) . . ?
C6 Fe1 C5 126.0(7) . . ?
C3 Fe1 C5 70.3(8) . . ?
C10 Fe1 C5 108.0(6) . . ?
C2 Fe1 C5 67.7(9) . . ?
C6 Fe1 C7 44.5(6) . . ?
C3 Fe1 C7 113.9(8) . . ?
C10 Fe1 C7 69.9(6) . . ?
C2 Fe1 C7 107.3(9) . . ?
C5 Fe1 C7 168.0(9) . . ?
C6 Fe1 C4 168.3(8) . . ?
C3 Fe1 C4 40.7(8) . . ?
C10 Fe1 C4 131.6(7) . . ?
C2 Fe1 C4 68.8(9) . . ?
C5 Fe1 C4 42.9(8) . . ?
C7 Fe1 C4 147.1(8) . . ?
C6 Fe1 C9 71.1(6) . . ?
C3 Fe1 C9 129.7(8) . . ?
C10 Fe1 C9 42.0(5) . . ?
C2 Fe1 C9 168.8(10) . . ?
C5 Fe1 C9 119.3(8) . . ?
C7 Fe1 C9 67.6(7) . . ?
C4 Fe1 C9 109.8(8) . . ?
C6 Fe1 C1 104.2(8) . . ?
C3 Fe1 C1 70.2(9) . . ?
C10 Fe1 C1 114.9(9) . . ?
C2 Fe1 C1 41.0(10) . . ?
C5 Fe1 C1 38.7(9) . . ?
C7 Fe1 C1 130.5(10) . . ?
C4 Fe1 C1 68.9(9) . . ?
C9 Fe1 C1 149.8(11) . . ?
C6 Fe1 C8 72.9(7) . . ?
C3 Fe1 C8 106.6(8) . . ?
C10 Fe1 C8 69.9(6) . . ?
C2 Fe1 C8 130.3(10) . . ?
C5 Fe1 C8 150.6(8) . . ?
C7 Fe1 C8 40.8(7) . . ?
C4 Fe1 C8 115.6(8) . . ?
C9 Fe1 C8 39.5(6) . . ?
C1 Fe1 C8 169.6(11) . . ?
C12 Fe2 C16 42.9(15) . . ?
C12 Fe2 C13 41.7(13) . . ?
C16 Fe2 C13 69.6(14) . . ?
C12 Fe2 C19 158.6(17) . . ?
C16 Fe2 C19 156.2(16) . . ?
C13 Fe2 C19 121.3(11) . . ?
C12 Fe2 C20 159.9(15) . . ?
C16 Fe2 C20 122.0(13) . . ?
C13 Fe2 C20 157.0(10) . . ?
C19 Fe2 C20 40.3(6) . . ?
C12 Fe2 C18 123.5(16) . . ?
C16 Fe2 C18 162.6(15) . . ?
C13 Fe2 C18 107.5(12) . . ?
C19 Fe2 C18 40.1(7) . . ?
C20 Fe2 C18 67.4(6) . . ?
C12 Fe2 C15 68.2(16) . . ?
C16 Fe2 C15 40.8(12) . . ?
C13 Fe2 C15 64.8(13) . . ?
C19 Fe2 C15 120.9(12) . . ?
C20 Fe2 C15 109.6(10) . . ?
C18 Fe2 C15 154.7(10) . . ?
C12 Fe2 C17 107.9(13) . . ?
C16 Fe2 C17 125.1(12) . . ?
C13 Fe2 C17 124.0(12) . . ?
C19 Fe2 C17 68.8(7) . . ?
C20 Fe2 C17 68.0(6) . . ?
C18 Fe2 C17 41.4(5) . . ?
C15 Fe2 C17 163.1(9) . . ?
C12 Fe2 C21 123.9(12) . . ?
C16 Fe2 C21 109.9(9) . . ?
C13 Fe2 C21 159.8(11) . . ?
C19 Fe2 C21 67.6(6) . . ?
C20 Fe2 C21 40.8(5) . . ?
C18 Fe2 C21 66.5(5) . . ?
C15 Fe2 C21 128.8(8) . . ?
C17 Fe2 C21 38.7(5) . . ?
C12 Fe2 C14 67.5(13) . . ?
C16 Fe2 C14 66.8(11) . . ?
C13 Fe2 C14 38.8(10) . . ?
C19 Fe2 C14 107.3(8) . . ?
C20 Fe2 C14 123.4(9) . . ?
C18 Fe2 C14 122.4(7) . . ?
C15 Fe2 C14 36.6(8) . . ?
C17 Fe2 C14 158.8(8) . . ?
C21 Fe2 C14 160.9(8) . . ?
C27 Fe3 C28 125.4(7) . . ?
C27 Fe3 C23 42.8(8) . . ?
C28 Fe3 C23 109.0(7) . . ?
C27 Fe3 C26 39.4(7) . . ?
C28 Fe3 C26 159.2(7) . . ?
C23 Fe3 C26 69.3(8) . . ?
C27 Fe3 C29 162.6(8) . . ?
C28 Fe3 C29 41.0(5) . . ?
C23 Fe3 C29 123.9(8) . . ?
C26 Fe3 C29 157.1(6) . . ?
C27 Fe3 C30 155.3(8) . . ?
C28 Fe3 C30 67.9(6) . . ?
C23 Fe3 C30 160.0(9) . . ?
C26 Fe3 C30 120.9(7) . . ?
C29 Fe3 C30 40.6(6) . . ?
C27 Fe3 C25 68.3(8) . . ?
C28 Fe3 C25 155.1(9) . . ?
C23 Fe3 C25 65.2(10) . . ?
C26 Fe3 C25 44.4(9) . . ?
C29 Fe3 C25 120.1(8) . . ?
C30 Fe3 C25 108.8(8) . . ?
C27 Fe3 C31 119.2(7) . . ?
C28 Fe3 C31 67.9(6) . . ?
C23 Fe3 C31 157.3(8) . . ?
C26 Fe3 C31 105.2(8) . . ?
C29 Fe3 C31 69.5(6) . . ?
C30 Fe3 C31 41.7(6) . . ?
C25 Fe3 C31 127.1(10) . . ?
C27 Fe3 C32 106.3(6) . . ?
C28 Fe3 C32 42.1(5) . . ?
C23 Fe3 C32 123.6(8) . . ?
C26 Fe3 C32 120.3(7) . . ?
C29 Fe3 C32 70.3(6) . . ?
C30 Fe3 C32 68.3(5) . . ?
C25 Fe3 C32 161.7(10) . . ?
C31 Fe3 C32 38.9(5) . . ?
C27 Fe3 C24 71.5(8) . . ?
C28 Fe3 C24 122.1(7) . . ?
C23 Fe3 C24 41.6(8) . . ?
C26 Fe3 C24 71.3(9) . . ?
C29 Fe3 C24 105.5(7) . . ?
C30 Fe3 C24 121.9(8) . . ?
C25 Fe3 C24 37.0(9) . . ?
C31 Fe3 C24 159.5(7) . . ?
C32 Fe3 C24 159.9(7) . . ?
C5 C1 C2 106.4(18) . . ?
C5 C1 Fe1 68.0(10) . . ?
C2 C1 Fe1 66.1(11) . . ?
C1 C2 C3 110.1(19) . . ?
C1 C2 Fe1 73.0(11) . . ?
C3 C2 Fe1 68.8(10) . . ?
C4 C3 C2 107.0(20) . . ?
C4 C3 Fe1 71.4(10) . . ?
C2 C3 Fe1 69.1(10) . . ?
C3 C4 C5 106.3(19) . . ?
C3 C4 Fe1 67.9(11) . . ?
C5 C4 Fe1 68.0(9) . . ?
C1 C5 C4 110.0(19) . . ?
C1 C5 Fe1 73.3(13) . . ?
C4 C5 Fe1 69.2(9) . . ?
C10 C6 C7 103.3(14) . . ?
C10 C6 Fe1 69.5(7) . . ?
C7 C6 Fe1 69.0(8) . . ?
C8 C7 C6 110.3(13) . . ?
C8 C7 Fe1 72.4(9) . . ?
C6 C7 Fe1 66.5(8) . . ?
C9 C8 C7 106.1(14) . . ?
C9 C8 Fe1 68.9(8) . . ?
C7 C8 Fe1 66.8(9) . . ?
C8 C9 C10 109.9(14) . . ?
C8 C9 Fe1 71.5(8) . . ?
C10 C9 Fe1 66.5(7) . . ?
C6 C10 C11 120.7(13) . . ?
C6 C10 C9 110.3(11) . . ?
C11 C10 C9 128.5(12) . . ?
C6 C10 Fe1 68.9(7) . . ?
C11 C10 Fe1 120.1(8) . . ?
C9 C10 Fe1 71.4(7) . . ?
O1 C11 O2 118.2(11) . . ?
O1 C11 C10 116.2(11) . . ?
O2 C11 C10 125.5(11) . . ?
O1 C11 Y1 54.4(6) . . ?
O2 C11 Y1 63.8(6) . . ?
C10 C11 Y1 170.7(9) . . ?
C13 C12 C16 107.5(36) . . ?
C13 C12 Fe2 72.5(18) . . ?
C16 C12 Fe2 71.4(18) . . ?
C14 C13 C12 109.6(34) . . ?
C14 C13 Fe2 77.1(16) . . ?
C12 C13 Fe2 65.8(16) . . ?
C15 C14 C13 106.4(27) . . ?
C15 C14 Fe2 67.8(14) . . ?
C13 C14 Fe2 64.1(14) . . ?
C14 C15 C16 112.7(30) . . ?
C14 C15 Fe2 75.5(13) . . ?
C16 C15 Fe2 66.5(13) . . ?
C15 C16 C12 103.6(26) . . ?
C15 C16 Fe2 72.7(13) . . ?
C12 C16 Fe2 65.6(14) . . ?
C21 C17 C18 105.8(12) . . ?
C21 C17 Fe2 70.7(8) . . ?
C18 C17 Fe2 67.8(9) . . ?
C19 C18 C17 108.9(13) . . ?
C19 C18 Fe2 69.1(10) . . ?
C17 C18 Fe2 70.8(8) . . ?
C18 C19 C20 108.1(14) . . ?
C18 C19 Fe2 70.8(10) . . ?
C20 C19 Fe2 70.1(10) . . ?
C19 C20 C21 107.7(14) . . ?
C19 C20 Fe2 69.6(10) . . ?
C21 C20 Fe2 71.7(8) . . ?
C17 C21 C22 124.5(12) . . ?
C17 C21 C20 109.5(12) . . ?
C22 C21 C20 125.9(12) . . ?
C17 C21 Fe2 70.6(8) . . ?
C22 C21 Fe2 125.5(9) . . ?
C20 C21 Fe2 67.4(8) . . ?
O4 C22 O3 116.9(11) . . ?
O4 C22 C21 119.8(11) . . ?
O3 C22 C21 123.3(11) . . ?
O4 C22 Y1 57.4(6) . . ?
O3 C22 Y1 60.1(6) . . ?
C21 C22 Y1 173.6(9) . . ?
C27 C23 C24 111.0(17) . . ?
C27 C23 Fe3 68.2(9) . . ?
C24 C23 Fe3 74.6(10) . . ?
C25 C24 C23 101.5(19) . . ?
C25 C24 Fe3 67.6(11) . . ?
C23 C24 Fe3 63.8(10) . . ?
C24 C25 C26 114.9(20) . . ?
C24 C25 Fe3 75.3(12) . . ?
C26 C25 Fe3 66.2(9) . . ?
C27 C26 C25 103.7(19) . . ?
C27 C26 Fe3 69.6(10) . . ?
C25 C26 Fe3 69.4(9) . . ?
C26 C27 C23 108.8(17) . . ?
C26 C27 Fe3 71.0(9) . . ?
C23 C27 Fe3 69.0(9) . . ?
C29 C28 C32 110.9(12) . . ?
C29 C28 Fe3 70.9(8) . . ?
C32 C28 Fe3 72.4(7) . . ?
C28 C29 C30 105.8(13) . . ?
C28 C29 Fe3 68.0(7) . . ?
C30 C29 Fe3 70.1(8) . . ?
C29 C30 C31 108.9(13) . . ?
C29 C30 Fe3 69.3(8) . . ?
C31 C30 Fe3 70.3(8) . . ?
C32 C31 C30 109.0(13) . . ?
C32 C31 Fe3 71.1(8) . . ?
C30 C31 Fe3 68.0(8) . . ?
C31 C32 C28 105.4(12) . . ?
C31 C32 C33 125.1(13) . . ?
C28 C32 C33 129.1(11) . . ?
C31 C32 Fe3 70.0(8) . . ?
C28 C32 Fe3 65.5(7) . . ?
C33 C32 Fe3 123.3(9) . . ?
O5 C33 O6 117.1(12) . . ?
O5 C33 C32 118.9(12) . . ?
O6 C33 C32 124.0(11) . . ?
O5 C33 Y1 58.6(7) . . ?
O6 C33 Y1 58.6(6) . . ?
C32 C33 Y1 176.9(9) . . ?
C11 O1 Y1 99.3(7) . . ?
C11 O2 Y1 160.0(8) . 2_556 ?
C11 O2 Y1 88.5(7) . . ?
Y1 O2 Y1 110.9(3) 2_556 . ?
C22 O3 Y1 92.0(7) . . ?
C22 O4 Y1 95.3(7) . . ?
C33 O5 Y1 96.2(8) . . ?
C33 O6 Y1 94.0(7) . . ?
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
Y1 O4 2.396(9) . ?
Y1 O1 2.419(9) . ?
Y1 O3 2.457(9) . ?
Y1 O7 2.462(9) . ?
Y1 O8 2.462(9) . ?
Y1 O2 2.472(8) 2_556 ?
Y1 O6 2.500(9) . ?
Y1 O5 2.509(9) . ?
Y1 O2 2.634(9) . ?
Y1 C22 2.833(12) . ?
Y1 C33 2.922(13) . ?
Y1 C11 2.934(13) . ?
Fe1 C6 2.032(14) . ?
Fe1 C3 2.04(2) . ?
Fe1 C10 2.041(11) . ?
Fe1 C2 2.04(2) . ?
Fe1 C5 2.07(2) . ?
Fe1 C7 2.07(2) . ?
Fe1 C4 2.09(2) . ?
Fe1 C9 2.109(13) . ?
Fe1 C1 2.14(2) . ?
Fe1 C8 2.144(15) . ?
Fe2 C12 1.96(3) . ?
Fe2 C16 2.04(2) . ?
Fe2 C13 2.05(3) . ?
Fe2 C19 2.08(2) . ?
Fe2 C20 2.08(2) . ?
Fe2 C18 2.10(2) . ?
Fe2 C15 2.13(2) . ?
Fe2 C17 2.14(2) . ?
Fe2 C21 2.143(13) . ?
Fe2 C14 2.22(2) . ?
Fe3 C27 2.020(15) . ?
Fe3 C28 2.022(13) . ?
Fe3 C23 2.03(2) . ?
Fe3 C26 2.04(2) . ?
Fe3 C29 2.060(14) . ?
Fe3 C30 2.071(15) . ?
Fe3 C25 2.09(2) . ?
Fe3 C31 2.103(14) . ?
Fe3 C32 2.118(13) . ?
Fe3 C24 2.18(2) . ?
C1 C5 1.40(3) . ?
C1 C2 1.47(3) . ?
C2 C3 1.47(3) . ?
C3 C4 1.44(3) . ?
C4 C5 1.52(3) . ?
C6 C10 1.45(2) . ?
C6 C7 1.55(2) . ?
C7 C8 1.47(2) . ?
C8 C9 1.44(2) . ?
C9 C10 1.49(2) . ?
C10 C11 1.48(2) . ?
C11 O1 1.314(14) . ?
C11 O2 1.366(15) . ?
C12 C13 1.43(4) . ?
C12 C16 1.47(5) . ?
C13 C14 1.43(4) . ?
C14 C15 1.37(3) . ?
C15 C16 1.45(4) . ?
C17 C21 1.42(2) . ?
C17 C18 1.50(2) . ?
C18 C19 1.43(3) . ?
C19 C20 1.43(2) . ?
C20 C21 1.48(2) . ?
C21 C22 1.44(2) . ?
C22 O4 1.304(14) . ?
C22 O3 1.327(15) . ?
C23 C27 1.48(3) . ?
C23 C24 1.50(3) . ?
C24 C25 1.36(3) . ?
C25 C26 1.56(3) . ?
C26 C27 1.37(2) . ?
C28 C29 1.43(2) . ?
C28 C32 1.49(2) . ?
C29 C30 1.43(2) . ?
C30 C31 1.48(2) . ?
C31 C32 1.41(2) . ?
C32 C33 1.54(2) . ?
C33 O5 1.250(14) . ?
C33 O6 1.35(2) . ?
C34 O9 1.55(3) . ?
O2 Y1 2.472(8) 2_556 ?
