#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:43:35 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179593 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/57/4505728.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_4505728
loop_
_publ_author_name
'Lee, In Su'
'Shin, Dong Mok'
'Chung, Young Keun'
_publ_section_title
;
 Self-Assembly of Organometallic−Organic Hybrid Supramolecular
 Arrays from Ferrocenyl Dipyridines and Aromatic Carboxylic Acids
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              521
_journal_paper_doi               10.1021/cg0340695
_journal_volume                  3
_journal_year                    2003
_chemical_formula_sum            'C98 H88 Fe3 N6 O16'
_chemical_formula_weight         1773.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.206(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.9720(10)
_cell_length_b                   19.6220(10)
_cell_length_c                   17.2750(10)
_cell_measurement_temperature    293(2)
_cell_volume                     8778.4(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.1368
_diffrn_reflns_av_sigmaI/netI    0.1584
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19930
_diffrn_reflns_theta_full        22.60
_diffrn_reflns_theta_max         22.60
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.560
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3696
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         5757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.827
_refine_ls_R_factor_all          0.1470
_refine_ls_R_factor_gt           0.0475
_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)+(0.0296P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                2515
_reflns_number_total             5757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0340695si20030429_014029.cif
_cod_data_source_block           fc
_cod_original_cell_volume        8778.4(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4505728
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Fe1 Fe 0.15077(2) 0.14762(4) 0.63792(4) 0.0628(3) Uani 1 1 d .
Fe2 Fe 0.5000 -0.92321(5) 1.2500 0.0750(4) Uani 1 2 d S
N1 N 0.38852(18) -0.0862(3) 0.9096(3) 0.0758(13) Uani 1 1 d .
N2 N 0.29899(19) -0.0953(3) 1.0218(3) 0.0863(16) Uani 1 1 d .
N3 N 0.44748(15) -0.5370(2) 1.0843(3) 0.0731(13) Uani 1 1 d .
O1 O 0.50269(13) -0.09971(19) 1.0640(2) 0.0861(12) Uani 1 1 d .
O2 O 0.44273(14) -0.17920(17) 1.0102(2) 0.0920(13) Uani 1 1 d .
O3 O 0.47509(13) -0.41121(16) 1.1012(2) 0.0846(12) Uani 1 1 d .
O4 O 0.54764(13) -0.44300(18) 1.2037(2) 0.0922(12) Uani 1 1 d .
O5 O 0.62936(14) -0.1484(2) 1.3503(2) 0.0976(13) Uani 1 1 d .
O6 O 0.66546(14) -0.2512(2) 1.3711(2) 0.1004(15) Uani 1 1 d .
C1 C 0.21233(19) 0.0991(3) 0.6248(3) 0.0634(15) Uani 1 1 d .
C2 C 0.16537(19) 0.0825(3) 0.5582(3) 0.0727(15) Uani 1 1 d .
H2 H 0.1515 0.0390 0.5451 0.087 Uiso 1 1 calc R
C3 C 0.1434(2) 0.1419(4) 0.5158(3) 0.0759(17) Uani 1 1 d .
H3 H 0.1128 0.1448 0.4691 0.091 Uiso 1 1 calc R
C4 C 0.1757(2) 0.1973(3) 0.5557(3) 0.0759(17) Uani 1 1 d .
H4 H 0.1699 0.2429 0.5403 0.091 Uiso 1 1 calc R
C5 C 0.21837(19) 0.1706(3) 0.6234(3) 0.0693(16) Uani 1 1 d .
H5 H 0.2456 0.1958 0.6605 0.083 Uiso 1 1 calc R
C6 C 0.14562(19) 0.1225(3) 0.7497(3) 0.0640(15) Uani 1 1 d .
C7 C 0.1473(2) 0.1936(3) 0.7412(3) 0.0789(17) Uani 1 1 d .
H7 H 0.1723 0.2224 0.7772 0.095 Uiso 1 1 calc R
C8 C 0.1055(3) 0.2142(4) 0.6699(4) 0.0892(19) Uani 1 1 d .
H8 H 0.0975 0.2585 0.6502 0.107 Uiso 1 1 calc R
C9 C 0.0778(2) 0.1550(4) 0.6341(3) 0.088(2) Uani 1 1 d .
H9 H 0.0478 0.1535 0.5860 0.106 Uiso 1 1 calc R
C10 C 0.1023(2) 0.0988(3) 0.6819(3) 0.0737(16) Uani 1 1 d .
H10 H 0.0919 0.0536 0.6711 0.088 Uiso 1 1 calc R
C11 C 0.2460(2) 0.0491(3) 0.6849(3) 0.0764(16) Uani 1 1 d .
H11 H 0.2321 0.0060 0.6840 0.092 Uiso 1 1 calc R
C12 C 0.2925(2) 0.0584(3) 0.7384(3) 0.0751(17) Uani 1 1 d .
H12 H 0.3070 0.1012 0.7394 0.090 Uiso 1 1 calc R
C13 C 0.3246(2) 0.0076(3) 0.7978(3) 0.0643(15) Uani 1 1 d .
C14 C 0.3732(2) 0.0257(3) 0.8538(3) 0.0743(16) Uani 1 1 d .
H14 H 0.3851 0.0700 0.8545 0.089 Uiso 1 1 calc R
C15 C 0.4040(2) -0.0224(4) 0.9086(3) 0.0772(17) Uani 1 1 d .
H15 H 0.4366 -0.0096 0.9459 0.093 Uiso 1 1 calc R
C16 C 0.3417(2) -0.1035(3) 0.8565(3) 0.0749(16) Uani 1 1 d .
H16 H 0.3304 -0.1479 0.8576 0.090 Uiso 1 1 calc R
C17 C 0.3094(2) -0.0591(3) 0.8006(3) 0.0725(16) Uani 1 1 d .
H17 H 0.2771 -0.0736 0.7641 0.087 Uiso 1 1 calc R
C18 C 0.1862(2) 0.0844(3) 0.8181(3) 0.0846(19) Uani 1 1 d .
H18 H 0.2150 0.1088 0.8518 0.102 Uiso 1 1 calc R
C19 C 0.1847(2) 0.0224(4) 0.8340(3) 0.0901(19) Uani 1 1 d .
H19 H 0.1554 -0.0016 0.8010 0.108 Uiso 1 1 calc R
C20 C 0.2256(2) -0.0170(4) 0.9011(3) 0.0766(18) Uani 1 1 d .
C21 C 0.2198(2) -0.0860(4) 0.9083(3) 0.0794(18) Uani 1 1 d .
H21 H 0.1902 -0.1074 0.8719 0.095 Uiso 1 1 calc R
C22 C 0.2562(3) -0.1234(3) 0.9672(4) 0.0859(19) Uani 1 1 d .
H22 H 0.2512 -0.1701 0.9697 0.103 Uiso 1 1 calc R
C23 C 0.3053(2) -0.0281(4) 1.0170(4) 0.092(2) Uani 1 1 d .
H23 H 0.3348 -0.0079 1.0554 0.110 Uiso 1 1 calc R
C24 C 0.2700(3) 0.0123(3) 0.9578(4) 0.0866(18) Uani 1 1 d .
H24 H 0.2759 0.0588 0.9558 0.104 Uiso 1 1 calc R
C25 C 0.44294(19) -0.8640(3) 1.1680(3) 0.0680(15) Uani 1 1 d .
C26 C 0.4628(2) -0.9099(3) 1.1243(3) 0.0823(17) Uani 1 1 d .
H26 H 0.4783 -0.8979 1.0872 0.099 Uiso 1 1 calc R
C27 C 0.4552(2) -0.9768(3) 1.1464(4) 0.098(2) Uani 1 1 d .
H27 H 0.4645 -1.0165 1.1264 0.117 Uiso 1 1 calc R
C28 C 0.4309(2) -0.9727(4) 1.2039(4) 0.096(2) Uani 1 1 d .
H28 H 0.4214 -1.0094 1.2291 0.116 Uiso 1 1 calc R
C29 C 0.4236(2) -0.9038(4) 1.2167(3) 0.0873(18) Uani 1 1 d .
H29 H 0.4082 -0.8870 1.2521 0.105 Uiso 1 1 calc R
C30 C 0.44075(17) -0.7895(3) 1.1620(3) 0.0701(15) Uani 1 1 d .
H30 H 0.4360 -0.7655 1.2051 0.084 Uiso 1 1 calc R
C31 C 0.44496(17) -0.7540(3) 1.1003(3) 0.0678(15) Uani 1 1 d .
H31 H 0.4492 -0.7778 1.0568 0.081 Uiso 1 1 calc R
C32 C 0.44337(16) -0.6791(3) 1.0955(3) 0.0538(13) Uani 1 1 d .
C33 C 0.44214(17) -0.6469(3) 1.0235(3) 0.0696(15) Uani 1 1 d .
H33 H 0.4397 -0.6728 0.9771 0.084 Uiso 1 1 calc R
C34 C 0.44442(19) -0.5776(4) 1.0202(4) 0.0827(17) Uani 1 1 d .
H34 H 0.4438 -0.5575 0.9710 0.099 Uiso 1 1 calc R
C35 C 0.44689(17) -0.5685(3) 1.1512(4) 0.0699(16) Uani 1 1 d .
H35 H 0.4479 -0.5416 1.1961 0.084 Uiso 1 1 calc R
C36 C 0.44495(17) -0.6374(3) 1.1600(3) 0.0653(14) Uani 1 1 d .
H36 H 0.4447 -0.6560 1.2094 0.078 Uiso 1 1 calc R
C37 C 0.51519(16) -0.2088(3) 1.1287(3) 0.0490(12) Uani 1 1 d .
C38 C 0.50271(16) -0.2770(3) 1.1180(3) 0.0525(13) Uani 1 1 d .
H38 H 0.4744 -0.2909 1.0716 0.063 Uiso 1 1 calc R
C39 C 0.53175(17) -0.3255(3) 1.1755(3) 0.0498(13) Uani 1 1 d .
C40 C 0.57381(18) -0.3029(3) 1.2440(3) 0.0583(14) Uani 1 1 d .
H40 H 0.5942 -0.3347 1.2822 0.070 Uiso 1 1 calc R
C41 C 0.58604(17) -0.2349(3) 1.2567(3) 0.0546(13) Uani 1 1 d .
C42 C 0.55646(17) -0.1880(2) 1.1995(3) 0.0575(13) Uani 1 1 d .
H42 H 0.5641 -0.1418 1.2084 0.069 Uiso 1 1 calc R
C43 C 0.4868(2) -0.1564(3) 1.0646(3) 0.0627(15) Uani 1 1 d .
C44 C 0.5188(2) -0.3990(3) 1.1620(3) 0.0654(15) Uani 1 1 d .
C45 C 0.6311(2) -0.2126(4) 1.3324(3) 0.0734(17) Uani 1 1 d .
O01 O 0.1945(2) 0.1327(4) 0.1369(5) 0.184(2) Uani 1 1 d .
O02 O 0.2218(3) 0.2542(4) 0.0870(5) 0.226(3) Uani 1 1 d .
C01 C 0.2031(5) 0.1938(8) 0.1844(7) 0.219(6) Uani 1 1 d .
H01A H 0.1837 0.1914 0.2204 0.263 Uiso 1 1 calc R
H01B H 0.2395 0.1962 0.2201 0.263 Uiso 1 1 calc R
C03 C 0.2065(5) 0.1969(8) 0.0358(6) 0.239(6) Uani 1 1 d .
H03A H 0.1694 0.1986 0.0053 0.287 Uiso 1 1 calc R
H03B H 0.2228 0.1979 -0.0048 0.287 Uiso 1 1 calc R
C04 C 0.2190(5) 0.1369(6) 0.0797(7) 0.234(6) Uani 1 1 d .
H04A H 0.2561 0.1344 0.1093 0.281 Uiso 1 1 calc R
H04B H 0.2084 0.0988 0.0412 0.281 Uiso 1 1 calc R
C02 C 0.1902(4) 0.2512(7) 0.1395(7) 0.225(6) Uani 1 1 d .
H02A H 0.1972 0.2905 0.1762 0.270 Uiso 1 1 calc R
H02B H 0.1537 0.2509 0.1044 0.270 Uiso 1 1 calc R
HB1 H 0.4265 -0.1283 0.9596 0.35(6) Uiso 1 1 d R
HB2 H 0.4585 -0.4652 1.0719 0.14(2) Uiso 1 1 d R
HB3 H 0.3379 -0.1431 1.0943 0.23(3) Uiso 1 1 d 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'
Fe Fe 0.3463 0.8444 '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'
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
C9 Fe1 C10 40.21(18) . .
C9 Fe1 C2 118.8(3) . .
C10 Fe1 C2 107.0(2) . .
C9 Fe1 C7 67.4(2) . .
C10 Fe1 C7 67.7(2) . .
C2 Fe1 C7 164.3(2) . .
C9 Fe1 C8 40.5(2) . .
C10 Fe1 C8 68.1(2) . .
C2 Fe1 C8 153.3(3) . .
C7 Fe1 C8 40.24(18) . .
C9 Fe1 C3 105.3(2) . .
C10 Fe1 C3 122.7(2) . .
C2 Fe1 C3 39.92(18) . .
C7 Fe1 C3 155.5(3) . .
C8 Fe1 C3 119.0(2) . .
C9 Fe1 C5 161.2(3) . .
C10 Fe1 C5 158.2(2) . .
C2 Fe1 C5 67.9(2) . .
C7 Fe1 C5 111.2(2) . .
C8 Fe1 C5 126.1(3) . .
C3 Fe1 C5 67.88(19) . .
C9 Fe1 C6 67.59(19) . .
C10 Fe1 C6 40.40(16) . .
C2 Fe1 C6 126.3(2) . .
C7 Fe1 C6 40.25(18) . .
C8 Fe1 C6 68.0(2) . .
C3 Fe1 C6 160.7(3) . .
C5 Fe1 C6 124.4(2) . .
C9 Fe1 C4 123.1(2) . .
C10 Fe1 C4 159.2(2) . .
C2 Fe1 C4 67.7(2) . .
C7 Fe1 C4 122.6(3) . .
C8 Fe1 C4 107.0(2) . .
C3 Fe1 C4 40.41(18) . .
C5 Fe1 C4 40.50(16) . .
C6 Fe1 C4 158.5(3) . .
C9 Fe1 C1 155.2(3) . .
C10 Fe1 C1 122.0(2) . .
C2 Fe1 C1 40.67(16) . .
C7 Fe1 C1 128.4(2) . .
C8 Fe1 C1 163.9(3) . .
C3 Fe1 C1 67.81(19) . .
C5 Fe1 C1 40.34(17) . .
C6 Fe1 C1 110.67(19) . .
C4 Fe1 C1 68.0(2) . .
C29 Fe2 C29 158.3(4) 2_657 .
C29 Fe2 C28 160.5(4) 2_657 .
C29 Fe2 C28 40.2(2) . .
C29 Fe2 C28 40.2(2) 2_657 2_657
C29 Fe2 C28 160.5(4) . 2_657
C28 Fe2 C28 123.0(4) . 2_657
C29 Fe2 C26 67.4(2) 2_657 2_657
C29 Fe2 C26 109.6(2) . 2_657
C28 Fe2 C26 120.3(3) . 2_657
C28 Fe2 C26 67.5(2) 2_657 2_657
C29 Fe2 C26 109.6(2) 2_657 .
C29 Fe2 C26 67.4(2) . .
C28 Fe2 C26 67.5(2) . .
C28 Fe2 C26 120.3(3) 2_657 .
C26 Fe2 C26 165.3(4) 2_657 .
C29 Fe2 C27 125.2(3) 2_657 .
C29 Fe2 C27 67.5(2) . .
C28 Fe2 C27 40.1(2) . .
C28 Fe2 C27 105.9(2) 2_657 .
C26 Fe2 C27 153.5(4) 2_657 .
C26 Fe2 C27 40.21(19) . .
C29 Fe2 C27 67.5(2) 2_657 2_657
C29 Fe2 C27 125.2(3) . 2_657
C28 Fe2 C27 105.9(2) . 2_657
C28 Fe2 C27 40.1(2) 2_657 2_657
C26 Fe2 C27 40.21(19) 2_657 2_657
C26 Fe2 C27 153.5(4) . 2_657
C27 Fe2 C27 118.2(4) . 2_657
C29 Fe2 C25 40.14(18) 2_657 2_657
C29 Fe2 C25 123.5(3) . 2_657
C28 Fe2 C25 156.5(3) . 2_657
C28 Fe2 C25 67.9(2) 2_657 2_657
C26 Fe2 C25 40.58(18) 2_657 2_657
C26 Fe2 C25 127.9(3) . 2_657
C27 Fe2 C25 163.0(3) . 2_657
C27 Fe2 C25 68.1(2) 2_657 2_657
C29 Fe2 C25 123.5(3) 2_657 .
C29 Fe2 C25 40.14(18) . .
C28 Fe2 C25 67.9(2) . .
C28 Fe2 C25 156.5(3) 2_657 .
C26 Fe2 C25 127.9(3) 2_657 .
C26 Fe2 C25 40.58(18) . .
C27 Fe2 C25 68.1(2) . .
C27 Fe2 C25 163.0(3) 2_657 .
C25 Fe2 C25 110.9(3) 2_657 .
C15 N1 C16 118.2(4) . .
C22 N2 C23 118.1(5) . .
C35 N3 C34 115.4(5) . .
C5 C1 C2 107.1(4) . .
C5 C1 C11 128.4(5) . .
C2 C1 C11 124.4(6) . .
C5 C1 Fe1 69.7(3) . .
C2 C1 Fe1 68.8(3) . .
C11 C1 Fe1 124.7(3) . .
C3 C2 C1 108.9(5) . .
C3 C2 Fe1 70.6(3) . .
C1 C2 Fe1 70.6(3) . .
C2 C3 C4 108.3(4) . .
C2 C3 Fe1 69.5(3) . .
C4 C3 Fe1 70.0(3) . .
C3 C4 C5 107.6(5) . .
C3 C4 Fe1 69.6(3) . .
C5 C4 Fe1 69.7(3) . .
C1 C5 C4 108.1(5) . .
C1 C5 Fe1 70.0(3) . .
C4 C5 Fe1 69.8(3) . .
C7 C6 C10 107.1(4) . .
C7 C6 C18 122.3(6) . .
C10 C6 C18 130.5(6) . .
C7 C6 Fe1 69.3(3) . .
C10 C6 Fe1 69.0(3) . .
C18 C6 Fe1 124.3(3) . .
C8 C7 C6 109.1(5) . .
C8 C7 Fe1 70.0(3) . .
C6 C7 Fe1 70.5(3) . .
C7 C8 C9 106.8(5) . .
C7 C8 Fe1 69.8(3) . .
C9 C8 Fe1 69.3(3) . .
C10 C9 C8 109.0(5) . .
C10 C9 Fe1 70.1(3) . .
C8 C9 Fe1 70.3(3) . .
C9 C10 C6 108.0(5) . .
C9 C10 Fe1 69.7(3) . .
C6 C10 Fe1 70.6(3) . .
C12 C11 C1 127.6(5) . .
C11 C12 C13 126.1(5) . .
C17 C13 C14 116.9(5) . .
C17 C13 C12 123.5(5) . .
C14 C13 C12 119.6(6) . .
C15 C14 C13 119.9(5) . .
N1 C15 C14 122.0(5) . .
N1 C16 C17 123.0(5) . .
C16 C17 C13 120.1(5) . .
C19 C18 C6 125.7(6) . .
C18 C19 C20 126.3(7) . .
C21 C20 C24 116.7(5) . .
C21 C20 C19 119.8(6) . .
C24 C20 C19 123.5(7) . .
C22 C21 C20 121.5(6) . .
N2 C22 C21 121.8(6) . .
N2 C23 C24 122.7(6) . .
C23 C24 C20 119.2(6) . .
C29 C25 C26 106.5(5) . .
C29 C25 C30 125.7(6) . .
C26 C25 C30 127.7(6) . .
C29 C25 Fe2 69.2(3) . .
C26 C25 Fe2 69.4(3) . .
C30 C25 Fe2 128.0(3) . .
C27 C26 C25 108.5(5) . .
C27 C26 Fe2 70.1(3) . .
C25 C26 Fe2 70.1(3) . .
C28 C27 C26 107.7(6) . .
C28 C27 Fe2 69.6(3) . .
C26 C27 Fe2 69.7(3) . .
C29 C28 C27 107.9(6) . .
C29 C28 Fe2 69.6(3) . .
C27 C28 Fe2 70.3(4) . .
C28 C29 C25 109.3(6) . .
C28 C29 Fe2 70.2(3) . .
C25 C29 Fe2 70.7(3) . .
C31 C30 C25 124.8(5) . .
C30 C31 C32 124.4(5) . .
C36 C32 C33 116.2(5) . .
C36 C32 C31 124.0(5) . .
C33 C32 C31 119.8(5) . .
C34 C33 C32 120.5(5) . .
N3 C34 C33 123.1(5) . .
N3 C35 C36 125.2(5) . .
C35 C36 C32 119.5(5) . .
C38 C37 C42 119.2(4) . .
C38 C37 C43 122.1(4) . .
C42 C37 C43 118.7(5) . .
C37 C38 C39 121.2(4) . .
C40 C39 C38 117.9(5) . .
C40 C39 C44 121.5(5) . .
C38 C39 C44 120.6(4) . .
C41 C40 C39 121.7(4) . .
C40 C41 C42 119.3(4) . .
C40 C41 C45 120.0(5) . .
C42 C41 C45 120.7(5) . .
C41 C42 C37 120.6(4) . .
O1 C43 O2 124.0(5) . .
O1 C43 C37 123.2(5) . .
O2 C43 C37 112.8(5) . .
O4 C44 O3 124.0(5) . .
O4 C44 C39 122.0(5) . .
O3 C44 C39 113.9(4) . .
O6 C45 O5 124.6(5) . .
O6 C45 C41 122.1(6) . .
O5 C45 C41 113.3(5) . .
C04 O01 C01 109.6(9) . .
C03 O02 C02 104.1(8) . .
C02 C01 O01 115.3(11) . .
C04 C03 O02 112.8(11) . .
C03 C04 O01 110.6(10) . .
C01 C02 O02 107.0(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C9 2.023(5) .
Fe1 C10 2.028(5) .
Fe1 C2 2.030(5) .
Fe1 C7 2.034(5) .
Fe1 C8 2.037(6) .
Fe1 C3 2.044(5) .
Fe1 C5 2.050(5) .
Fe1 C6 2.050(5) .
Fe1 C4 2.050(5) .
Fe1 C1 2.053(5) .
Fe2 C29 2.030(6) 2_657
Fe2 C29 2.030(6) .
Fe2 C28 2.037(6) .
Fe2 C28 2.037(6) 2_657
Fe2 C26 2.040(5) 2_657
Fe2 C26 2.040(5) .
Fe2 C27 2.045(5) .
Fe2 C27 2.045(5) 2_657
Fe2 C25 2.049(5) 2_657
Fe2 C25 2.049(5) .
N1 C15 1.328(6) .
N1 C16 1.329(5) .
N2 C22 1.331(6) .
N2 C23 1.336(6) .
N3 C35 1.316(5) .
N3 C34 1.341(6) .
O1 C43 1.200(5) .
O2 C43 1.314(5) .
O3 C44 1.298(5) .
O4 C44 1.215(5) .
O5 C45 1.303(6) .
O6 C45 1.207(6) .
C1 C5 1.414(6) .
C1 C2 1.419(6) .
C1 C11 1.479(6) .
C2 C3 1.391(6) .
C3 C4 1.414(6) .
C4 C5 1.419(6) .
C6 C7 1.405(6) .
C6 C10 1.408(6) .
C6 C18 1.493(7) .
C7 C8 1.400(6) .
C8 C9 1.404(7) .
C9 C10 1.392(6) .
C11 C12 1.293(5) .
C12 C13 1.469(6) .
C13 C17 1.382(6) .
C13 C14 1.383(6) .
C14 C15 1.383(6) .
C16 C17 1.358(6) .
C18 C19 1.251(7) .
C19 C20 1.499(7) .
C20 C21 1.374(7) .
C20 C24 1.384(7) .
C21 C22 1.353(6) .
C23 C24 1.374(7) .
C25 C29 1.400(6) .
C25 C26 1.418(6) .
C25 C30 1.465(7) .
C26 C27 1.404(7) .
C27 C28 1.401(7) .
C28 C29 1.398(7) .
C30 C31 1.316(6) .
C31 C32 1.472(6) .
C32 C36 1.370(6) .
C32 C33 1.382(6) .
C33 C34 1.364(6) .
C35 C36 1.365(6) .
C37 C38 1.378(5) .
C37 C42 1.390(5) .
C37 C43 1.499(6) .
C38 C39 1.394(5) .
C39 C40 1.388(5) .
C39 C44 1.483(6) .
C40 C41 1.375(6) .
C41 C42 1.376(5) .
C41 C45 1.498(6) .
O01 C04 1.400(10) .
O01 C01 1.421(11) .
O02 C03 1.395(11) .
O02 C02 1.488(10) .
C01 C02 1.338(11) .
C03 C04 1.372(12) .
