#------------------------------------------------------------------------------
#$Date: 2025-08-21 01:01:10 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/54/4325488.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_4325488
loop_
_publ_author_name
'Timothy J. Boyle'
'Leigh Anna M. Ottley'
'Christopher A. Apblett'
'Constantine A. Stewart'
'Sarah M. Hoppe'
'Krista L. Hawthorne'
'Mark A. Rodriguez'
_publ_section_title
;
 Synthesis, Characterization, and Electrochemical Properties of a Series
 of Sterically Varied Iron(II) Alkoxide Precursors and Their Resultant
 Nanoparticles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6174
_journal_page_last               6182
_journal_paper_doi               10.1021/ic200423m
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C33 H37 Fe N3 O2'
_chemical_formula_weight         563.51
_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                 110.544(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   34.823(4)
_cell_length_b                   16.292(2)
_cell_length_c                   17.320(2)
_cell_measurement_temperature    173(2)
_cell_volume                     9201.3(19)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0773
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27940
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            maroon
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.117
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         6619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0649P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1483
_reflns_number_gt                4858
_reflns_number_total             6619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200423m_si_001_02.cif
_cod_data_source_block           9fb172s
_cod_original_cell_volume        9201(2)
_cod_database_code               4325488
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 0.199930(17) 0.06975(3) 0.15154(4) 0.02779(19) Uani 1 1 d .
Fe2 Fe 0.0000 0.68206(5) 0.2500 0.0314(2) Uani 1 2 d S
N1 n 0.18392(10) -0.0616(2) 0.1633(2) 0.0306(8) Uani 1 1 d .
N2 n 0.16030(10) 0.07336(19) 0.0261(2) 0.0298(8) Uani 1 1 d .
N3 n 0.21959(10) 0.2013(2) 0.1481(2) 0.0301(8) Uani 1 1 d .
N4 n 0.06570(10) 0.6894(2) 0.3358(2) 0.0356(9) Uani 1 1 d .
N5 n 0.0000 0.5508(3) 0.2500 0.0337(12) Uani 1 2 d S
O1 O 0.25163(8) 0.03405(17) 0.14248(17) 0.0353(7) Uani 1 1 d .
O2 O 0.16024(8) 0.10514(17) 0.19931(17) 0.0361(7) Uani 1 1 d .
O3 O 0.01914(8) 0.69921(18) 0.15892(17) 0.0392(8) Uani 1 1 d .
C1 C 0.28897(12) 0.0225(2) 0.1981(3) 0.0310(10) Uani 1 1 d .
C2 C 0.31750(12) -0.0276(3) 0.1785(3) 0.0342(11) Uani 1 1 d .
C3 C 0.35605(14) -0.0384(3) 0.2382(3) 0.0499(13) Uani 1 1 d .
H3 H 0.3751 -0.0728 0.2258 0.060 Uiso 1 1 calc R
C4 C 0.36779(15) -0.0019(3) 0.3139(3) 0.0565(15) Uani 1 1 d .
H4 H 0.3946 -0.0100 0.3527 0.068 Uiso 1 1 calc R
C5 C 0.34021(16) 0.0468(3) 0.3331(3) 0.0519(14) Uani 1 1 d .
H5 H 0.3478 0.0720 0.3859 0.062 Uiso 1 1 calc R
C6 C 0.30132(14) 0.0592(2) 0.2756(3) 0.0382(11) Uani 1 1 d .
H6 H 0.2826 0.0936 0.2894 0.046 Uiso 1 1 calc R
C7 C 0.30463(15) -0.0685(3) 0.0944(3) 0.0450(12) Uani 1 1 d .
H7 H 0.2747 -0.0808 0.0780 0.054 Uiso 1 1 calc R
C8 C 0.3093(2) -0.0111(4) 0.0303(4) 0.093(2) Uani 1 1 d .
H8A H 0.2945 0.0400 0.0306 0.140 Uiso 1 1 calc R
H8B H 0.2979 -0.0368 -0.0242 0.140 Uiso 1 1 calc R
H8C H 0.3384 0.0008 0.0428 0.140 Uiso 1 1 calc R
C9 C 0.3254(2) -0.1481(4) 0.0926(4) 0.110(3) Uani 1 1 d .
H9A H 0.3551 -0.1392 0.1092 0.164 Uiso 1 1 calc R
H9B H 0.3150 -0.1707 0.0366 0.164 Uiso 1 1 calc R
H9C H 0.3199 -0.1868 0.1307 0.164 Uiso 1 1 calc R
C10 C 0.15905(12) 0.1186(2) 0.2739(3) 0.0297(10) Uani 1 1 d .
C11 C 0.19459(14) 0.1189(3) 0.3445(3) 0.0456(12) Uani 1 1 d .
H11 H 0.2205 0.1098 0.3390 0.055 Uiso 1 1 calc R
C12 C 0.19267(18) 0.1323(3) 0.4224(3) 0.0581(15) Uani 1 1 d .
H12 H 0.2172 0.1330 0.4694 0.070 Uiso 1 1 calc R
C13 C 0.15538(19) 0.1446(3) 0.4316(3) 0.0581(15) Uani 1 1 d .
H13 H 0.1538 0.1528 0.4847 0.070 Uiso 1 1 calc R
C14 C 0.12058(16) 0.1448(3) 0.3623(3) 0.0471(13) Uani 1 1 d .
H14 H 0.0949 0.1540 0.3687 0.057 Uiso 1 1 calc R
C15 C 0.12114(13) 0.1323(3) 0.2843(3) 0.0338(11) Uani 1 1 d .
C16 C 0.07992(16) 0.2145(3) 0.1598(3) 0.0671(17) Uani 1 1 d .
H16A H 0.0755 0.2606 0.1921 0.101 Uiso 1 1 calc R
H16B H 0.0570 0.2112 0.1072 0.101 Uiso 1 1 calc R
H16C H 0.1055 0.2229 0.1494 0.101 Uiso 1 1 calc R
C17 C 0.08261(13) 0.1342(3) 0.2081(3) 0.0447(12) Uani 1 1 d .
H17 H 0.0848 0.0883 0.1715 0.054 Uiso 1 1 calc R
C18 C 0.04304(14) 0.1213(4) 0.2250(4) 0.0706(17) Uani 1 1 d .
H18A H 0.0449 0.0702 0.2560 0.106 Uiso 1 1 calc R
H18B H 0.0200 0.1178 0.1726 0.106 Uiso 1 1 calc R
H18C H 0.0388 0.1675 0.2573 0.106 Uiso 1 1 calc R
C19 C 0.20781(13) -0.1250(3) 0.1592(3) 0.0373(11) Uani 1 1 d .
H19 H 0.2336 -0.1135 0.1543 0.045 Uiso 1 1 calc R
C20 C 0.19663(15) -0.2064(3) 0.1616(3) 0.0429(12) Uani 1 1 d .
H20 H 0.2142 -0.2495 0.1577 0.052 Uiso 1 1 calc R
C21 C 0.15970(15) -0.2235(3) 0.1698(3) 0.0471(13) Uani 1 1 d .
H21 H 0.1516 -0.2787 0.1726 0.056 Uiso 1 1 calc R
C22 C 0.13467(14) -0.1601(3) 0.1740(3) 0.0449(12) Uani 1 1 d .
H22 H 0.1088 -0.1705 0.1788 0.054 Uiso 1 1 calc R
C23 C 0.14807(13) -0.0808(3) 0.1710(3) 0.0375(11) Uani 1 1 d .
H23 H 0.1307 -0.0371 0.1746 0.045 Uiso 1 1 calc R
C24 C 0.17456(14) 0.0635(3) -0.0354(3) 0.0384(11) Uani 1 1 d .
H24 H 0.2030 0.0534 -0.0219 0.046 Uiso 1 1 calc R
C25 C 0.15034(15) 0.0670(3) -0.1171(3) 0.0453(12) Uani 1 1 d .
H25 H 0.1619 0.0601 -0.1588 0.054 Uiso 1 1 calc R
C26 C 0.10921(16) 0.0808(3) -0.1376(3) 0.0528(14) Uani 1 1 d .
H26 H 0.0917 0.0832 -0.1938 0.063 Uiso 1 1 calc R
C27 C 0.09379(15) 0.0909(3) -0.0760(3) 0.0566(15) Uani 1 1 d .
H27 H 0.0654 0.1013 -0.0888 0.068 Uiso 1 1 calc R
C28 C 0.11984(14) 0.0861(3) 0.0052(3) 0.0469(13) Uani 1 1 d .
H28 H 0.1087 0.0919 0.0477 0.056 Uiso 1 1 calc R
C29 C 0.20110(13) 0.2645(3) 0.1705(2) 0.0340(11) Uani 1 1 d .
H29 H 0.1800 0.2529 0.1919 0.041 Uiso 1 1 calc R
C30 C 0.21111(14) 0.3457(3) 0.1640(3) 0.0389(11) Uani 1 1 d .
H30 H 0.1972 0.3886 0.1805 0.047 Uiso 1 1 calc R
C31 C 0.24147(14) 0.3631(3) 0.1335(3) 0.0438(12) Uani 1 1 d .
H31 H 0.2490 0.4184 0.1287 0.053 Uiso 1 1 calc R
C32 C 0.26094(14) 0.2994(3) 0.1100(3) 0.0413(12) Uani 1 1 d .
H32 H 0.2822 0.3100 0.0888 0.050 Uiso 1 1 calc R
C33 C 0.24909(12) 0.2199(3) 0.1175(3) 0.0341(11) Uani 1 1 d .
H33 H 0.2623 0.1763 0.1003 0.041 Uiso 1 1 calc R
C34 C 0.02516(12) 0.7636(3) 0.1178(3) 0.0373(11) Uani 1 1 d .
C35 C 0.01856(14) 0.8437(3) 0.1396(3) 0.0516(13) Uani 1 1 d .
H35 H 0.0100 0.8521 0.1854 0.062 Uiso 1 1 calc R
C36 C 0.02427(16) 0.9110(3) 0.0957(4) 0.0686(17) Uani 1 1 d .
H36 H 0.0193 0.9647 0.1114 0.082 Uiso 1 1 calc R
C37 C 0.03700(17) 0.9006(4) 0.0304(4) 0.076(2) Uani 1 1 d .
H37 H 0.0406 0.9466 -0.0001 0.091 Uiso 1 1 calc R
C38 C 0.04454(16) 0.8227(4) 0.0094(3) 0.0640(16) Uani 1 1 d .
H38 H 0.0536 0.8158 -0.0359 0.077 Uiso 1 1 calc R
C39 C 0.03937(13) 0.7529(3) 0.0521(3) 0.0403(12) Uani 1 1 d .
C40 C 0.04926(16) 0.6669(3) 0.0312(3) 0.0552(14) Uani 1 1 d .
H40 H 0.0644 0.6390 0.0846 0.066 Uiso 1 1 calc R
C41 C 0.01011(19) 0.6180(4) -0.0100(4) 0.085(2) Uani 1 1 d .
H41A H -0.0053 0.6139 0.0277 0.127 Uiso 1 1 calc R
H41B H 0.0171 0.5629 -0.0233 0.127 Uiso 1 1 calc R
H41C H -0.0067 0.6459 -0.0607 0.127 Uiso 1 1 calc R
C42 C 0.07651(18) 0.6622(4) -0.0210(3) 0.0798(19) Uani 1 1 d .
H42A H 0.0621 0.6863 -0.0754 0.120 Uiso 1 1 calc R
H42B H 0.0830 0.6047 -0.0276 0.120 Uiso 1 1 calc R
H42C H 0.1019 0.6927 0.0063 0.120 Uiso 1 1 calc R
C43 C 0.02799(14) 0.5077(3) 0.2317(3) 0.0502(14) Uani 1 1 d .
H43 H 0.0483 0.5368 0.2179 0.060 Uiso 1 1 calc R
C44 C 0.02917(16) 0.4242(3) 0.2316(4) 0.0628(16) Uani 1 1 d .
H44 H 0.0501 0.3962 0.2188 0.075 Uiso 1 1 calc R
C45 C 0.0000 0.3811(4) 0.2500 0.058(2) Uani 1 2 d S
H45 H 0.0000 0.3228 0.2500 0.070 Uiso 1 2 calc SR
C46 C 0.09675(13) 0.6873(3) 0.3073(3) 0.0420(12) Uani 1 1 d .
H46 H 0.0905 0.6846 0.2494 0.050 Uiso 1 1 calc R
C47 C 0.13719(14) 0.6886(3) 0.3575(3) 0.0524(14) Uani 1 1 d .
H47 H 0.1583 0.6858 0.3346 0.063 Uiso 1 1 calc R
C48 C 0.14677(15) 0.6940(3) 0.4408(3) 0.0525(14) Uani 1 1 d .
H48 H 0.1745 0.6964 0.4769 0.063 Uiso 1 1 calc R
C49 C 0.11548(15) 0.6959(3) 0.4711(3) 0.0597(15) Uani 1 1 d .
H49 H 0.1212 0.6985 0.5289 0.072 Uiso 1 1 calc R
C50 C 0.07567(14) 0.6939(3) 0.4173(3) 0.0499(13) Uani 1 1 d .
H50 H 0.0542 0.6959 0.4393 0.060 Uiso 1 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'
N N 0.0061 0.0033 '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
O2 Fe1 O1 160.61(12) . .
O2 Fe1 N2 97.13(12) . .
O1 Fe1 N2 102.26(12) . .
O2 Fe1 N1 90.43(12) . .
O1 Fe1 N1 89.36(12) . .
N2 Fe1 N1 91.52(12) . .
O2 Fe1 N3 89.82(12) . .
O1 Fe1 N3 89.09(12) . .
N2 Fe1 N3 92.35(12) . .
N1 Fe1 N3 176.05(12) . .
O3 Fe2 O3 163.41(18) 2 .
O3 Fe2 N5 98.30(9) 2 .
O3 Fe2 N5 98.30(9) . .
O3 Fe2 N4 90.88(12) 2 .
O3 Fe2 N4 88.23(12) . .
N5 Fe2 N4 93.06(9) . .
O3 Fe2 N4 88.23(12) 2 2
O3 Fe2 N4 90.88(12) . 2
N5 Fe2 N4 93.06(9) . 2
N4 Fe2 N4 173.88(18) . 2
C23 N1 C19 116.2(4) . .
C23 N1 Fe1 120.2(3) . .
C19 N1 Fe1 123.4(3) . .
C24 N2 C28 116.9(4) . .
C24 N2 Fe1 121.5(3) . .
C28 N2 Fe1 121.6(3) . .
C29 N3 C33 116.8(4) . .
C29 N3 Fe1 122.7(3) . .
C33 N3 Fe1 120.3(3) . .
C50 N4 C46 116.6(4) . .
C50 N4 Fe2 121.9(3) . .
C46 N4 Fe2 121.4(3) . .
C43 N5 C43 116.1(6) 2 .
C43 N5 Fe2 121.9(3) 2 .
C43 N5 Fe2 121.9(3) . .
C1 O1 Fe1 132.7(3) . .
C10 O2 Fe1 137.6(3) . .
C34 O3 Fe2 135.8(3) . .
O1 C1 C6 121.9(4) . .
O1 C1 C2 119.8(4) . .
C6 C1 C2 118.2(4) . .
C3 C2 C1 118.1(4) . .
C3 C2 C7 122.8(4) . .
C1 C2 C7 119.1(4) . .
C4 C3 C2 123.1(5) . .
C4 C3 H3 118.5 . .
C2 C3 H3 118.5 . .
C3 C4 C5 119.1(5) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
C4 C5 C6 120.0(5) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 C1 121.6(4) . .
C5 C6 H6 119.2 . .
C1 C6 H6 119.2 . .
C9 C7 C8 110.3(5) . .
C9 C7 C2 114.8(4) . .
C8 C7 C2 111.2(4) . .
C9 C7 H7 106.7 . .
C8 C7 H7 106.7 . .
C2 C7 H7 106.7 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O2 C10 C11 122.0(4) . .
O2 C10 C15 120.1(4) . .
C11 C10 C15 117.9(4) . .
C12 C11 C10 121.2(5) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C13 C12 C11 120.2(5) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C14 C13 C12 118.5(5) . .
C14 C13 H13 120.7 . .
C12 C13 H13 120.7 . .
C15 C14 C13 123.1(5) . .
C15 C14 H14 118.4 . .
C13 C14 H14 118.4 . .
C14 C15 C10 119.0(4) . .
C14 C15 C17 122.7(4) . .
C10 C15 C17 118.3(4) . .
C17 C16 H16A 109.5 . .
C17 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C17 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 C18 114.5(4) . .
C15 C17 C16 110.9(4) . .
C18 C17 C16 109.6(4) . .
C15 C17 H17 107.2 . .
C18 C17 H17 107.2 . .
C16 C17 H17 107.2 . .
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 . .
N1 C19 C20 123.2(4) . .
N1 C19 H19 118.4 . .
C20 C19 H19 118.4 . .
C21 C20 C19 118.7(4) . .
C21 C20 H20 120.6 . .
C19 C20 H20 120.6 . .
C22 C21 C20 119.4(4) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
C21 C22 C23 118.3(4) . .
C21 C22 H22 120.9 . .
C23 C22 H22 120.9 . .
N1 C23 C22 124.2(4) . .
N1 C23 H23 117.9 . .
C22 C23 H23 117.9 . .
N2 C24 C25 123.5(4) . .
N2 C24 H24 118.2 . .
C25 C24 H24 118.2 . .
C26 C25 C24 119.0(5) . .
C26 C25 H25 120.5 . .
C24 C25 H25 120.5 . .
C27 C26 C25 118.7(5) . .
C27 C26 H26 120.6 . .
C25 C26 H26 120.6 . .
C26 C27 C28 119.4(5) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
N2 C28 C27 122.4(5) . .
N2 C28 H28 118.8 . .
C27 C28 H28 118.8 . .
N3 C29 C30 123.4(4) . .
N3 C29 H29 118.3 . .
C30 C29 H29 118.3 . .
C31 C30 C29 118.8(4) . .
C31 C30 H30 120.6 . .
C29 C30 H30 120.6 . .
C30 C31 C32 119.1(4) . .
C30 C31 H31 120.5 . .
C32 C31 H31 120.5 . .
C31 C32 C33 119.0(4) . .
C31 C32 H32 120.5 . .
C33 C32 H32 120.5 . .
N3 C33 C32 123.0(4) . .
N3 C33 H33 118.5 . .
C32 C33 H33 118.5 . .
O3 C34 C35 121.4(4) . .
O3 C34 C39 120.3(4) . .
C35 C34 C39 118.3(4) . .
C36 C35 C34 121.3(5) . .
C36 C35 H35 119.3 . .
C34 C35 H35 119.3 . .
C37 C36 C35 120.5(6) . .
C37 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
C36 C37 C38 118.9(6) . .
C36 C37 H37 120.5 . .
C38 C37 H37 120.5 . .
C37 C38 C39 122.6(5) . .
C37 C38 H38 118.7 . .
C39 C38 H38 118.7 . .
C34 C39 C38 118.3(5) . .
C34 C39 C40 118.9(4) . .
C38 C39 C40 122.8(5) . .
C39 C40 C41 110.7(4) . .
C39 C40 C42 115.4(5) . .
C41 C40 C42 109.7(5) . .
C39 C40 H40 106.9 . .
C41 C40 H40 106.9 . .
C42 C40 H40 106.9 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N5 C43 C44 123.7(5) . .
N5 C43 H43 118.2 . .
C44 C43 H43 118.2 . .
C45 C44 C43 119.3(5) . .
C45 C44 H44 120.3 . .
C43 C44 H44 120.3 . .
C44 C45 C44 117.9(7) 2 .
C44 C45 H45 121.0 2 .
C44 C45 H45 121.0 . .
N4 C46 C47 123.4(4) . .
N4 C46 H46 118.3 . .
C47 C46 H46 118.3 . .
C48 C47 C46 119.1(4) . .
C48 C47 H47 120.5 . .
C46 C47 H47 120.5 . .
C49 C48 C47 118.4(5) . .
C49 C48 H48 120.8 . .
C47 C48 H48 120.8 . .
C48 C49 C50 119.4(5) . .
C48 C49 H49 120.3 . .
C50 C49 H49 120.3 . .
N4 C50 C49 123.1(4) . .
N4 C50 H50 118.5 . .
C49 C50 H50 118.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O2 1.931(3) .
Fe1 O1 1.950(3) .
Fe1 N2 2.127(3) .
Fe1 N1 2.239(3) .
Fe1 N3 2.257(3) .
Fe2 O3 1.936(3) 2
Fe2 O3 1.936(3) .
Fe2 N5 2.138(5) .
Fe2 N4 2.252(3) .
Fe2 N4 2.252(3) 2
N1 C23 1.338(5) .
N1 C19 1.344(5) .
N2 C24 1.334(5) .
N2 C28 1.342(5) .
N3 C29 1.342(5) .
N3 C33 1.346(5) .
N4 C50 1.334(5) .
N4 C46 1.336(5) .
N5 C43 1.327(5) 2
N5 C43 1.327(5) .
O1 C1 1.332(5) .
O2 C10 1.326(4) .
O3 C34 1.326(5) .
C1 C6 1.394(6) .
C1 C2 1.416(6) .
C2 C3 1.389(6) .
C2 C7 1.520(6) .
C3 C4 1.365(7) .
C3 H3 0.9500 .
C4 C5 1.374(7) .
C4 H4 0.9500 .
C5 C6 1.386(6) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C9 1.491(7) .
C7 C8 1.502(7) .
C7 H7 1.0000 .
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 C11 1.401(6) .
C10 C15 1.411(5) .
C11 C12 1.391(6) .
C11 H11 0.9500 .
C12 C13 1.378(7) .
C12 H12 0.9500 .
C13 C14 1.374(7) .
C13 H13 0.9500 .
C14 C15 1.374(6) .
C14 H14 0.9500 .
C15 C17 1.517(6) .
C16 C17 1.538(6) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.520(6) .
C17 H17 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.387(6) .
C19 H19 0.9500 .
C20 C21 1.371(6) .
C20 H20 0.9500 .
C21 C22 1.369(6) .
C21 H21 0.9500 .
C22 C23 1.381(6) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 C25 1.370(6) .
C24 H24 0.9500 .
C25 C26 1.368(6) .
C25 H25 0.9500 .
C26 C27 1.362(7) .
C26 H26 0.9500 .
C27 C28 1.382(6) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.382(6) .
C29 H29 0.9500 .
C30 C31 1.367(6) .
C30 H30 0.9500 .
C31 C32 1.378(6) .
C31 H31 0.9500 .
C32 C33 1.379(6) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C35 1.399(6) .
C34 C39 1.402(6) .
C35 C36 1.388(7) .
C35 H35 0.9500 .
C36 C37 1.363(8) .
C36 H36 0.9500 .
C37 C38 1.371(8) .
C37 H37 0.9500 .
C38 C39 1.403(6) .
C38 H38 0.9500 .
C39 C40 1.515(7) .
C40 C41 1.523(7) .
C40 C42 1.525(6) .
C40 H40 1.0000 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.362(7) .
C43 H43 0.9500 .
C44 C45 1.361(6) .
C44 H44 0.9500 .
C45 C44 1.361(6) 2
C45 H45 0.9500 .
C46 C47 1.371(6) .
C46 H46 0.9500 .
C47 C48 1.366(6) .
C47 H47 0.9500 .
C48 C49 1.366(7) .
C48 H48 0.9500 .
C49 C50 1.373(6) .
C49 H49 0.9500 .
C50 H50 0.9500 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139135843
