#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:25:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180038 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/32/7033200.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_7033200
loop_
_publ_author_name
'Fohlmeister, Lea'
'Vignesh, Kuduva R.'
'Winter, Florian'
'Moubaraki, Boujemaa'
'Rajaraman, Gopalan'
'Pöttgen, Rainer'
'Murray, Keith S.'
'Jones, Cameron'
_publ_section_title
;
 Neutral diiron(III) complexes with Fe₂(μ-E)₂ (E = O, S,
 Se) core structures: reactivity of an iron(I) dimer towards chalcogens.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1700
_journal_page_last               1708
_journal_paper_doi               10.1039/c4dt03081h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C64 H96 Fe2 N6 O2'
_chemical_formula_weight         1093.17
_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-97
_cell_angle_alpha                93.14(3)
_cell_angle_beta                 108.64(3)
_cell_angle_gamma                114.81(3)
_cell_formula_units_Z            1
_cell_length_a                   10.825(2)
_cell_length_b                   11.204(2)
_cell_length_c                   15.079(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1534.6(8)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'Blu-Ice (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi scan'
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15092
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  0.9897
_exptl_absorpt_correction_T_min  0.9745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   XDS
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             590
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5169
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0393
_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)+(0.0343P)²+1.6552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                4439
_reflns_number_total             5169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03081h2.cif
_cod_data_source_block           compound3
_cod_depositor_comments
'Adding full bibliography for 7033200--7033202.cif.'
_cod_original_cell_volume        1534.7(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7033200
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.51773(4) 0.56628(3) 0.57548(2) 0.01552(11) Uani 1 1 d D .
O1 O 0.38421(19) 0.51219(17) 0.45699(11) 0.0213(5) Uani 0.936(5) 1 d P 1
N1 N 0.4489(2) 0.66769(18) 0.64182(13) 0.0166(4) Uani 1 1 d . .
C1 C 0.5643(2) 0.7015(2) 0.72496(16) 0.0173(5) Uani 1 1 d . .
N2 N 0.6434(2) 0.64217(18) 0.71207(13) 0.0172(4) Uani 1 1 d . .
C2 C 0.5400(3) 0.8859(2) 0.80226(17) 0.0209(5) Uani 1 1 d . .
H2 H 0.4751 0.8708 0.7340 0.025 Uiso 1 1 calc R .
N3 N 0.5941(2) 0.78371(18) 0.80735(13) 0.0168(4) Uani 1 1 d . .
C3 C 0.4462(3) 0.8648(3) 0.86258(19) 0.0293(6) Uani 1 1 d . .
H3A H 0.3533 0.7802 0.8316 0.035 Uiso 1 1 calc R .
H3B H 0.4213 0.9401 0.8655 0.035 Uiso 1 1 calc R .
C4 C 0.5264(3) 0.8575(3) 0.96509(19) 0.0302(6) Uani 1 1 d . .
H4A H 0.4611 0.8396 1.0014 0.036 Uiso 1 1 calc R .
H4B H 0.6151 0.9448 0.9985 0.036 Uiso 1 1 calc R .
C5 C 0.5714(3) 0.7439(2) 0.96146(17) 0.0256(5) Uani 1 1 d . .
H5A H 0.6259 0.7420 1.0276 0.031 Uiso 1 1 calc R .
H5B H 0.4818 0.6561 0.9330 0.031 Uiso 1 1 calc R .
C6 C 0.6675(3) 0.7632(2) 0.90256(15) 0.0200(5) Uani 1 1 d . .
H6 H 0.6712 0.6763 0.8906 0.024 Uiso 1 1 calc R .
C7 C 0.6665(3) 1.0298(2) 0.83065(19) 0.0276(6) Uani 1 1 d . .
H7A H 0.7284 1.0499 0.8987 0.041 Uiso 1 1 calc R .
H7B H 0.6263 1.0938 0.8197 0.041 Uiso 1 1 calc R .
H7C H 0.7256 1.0375 0.7917 0.041 Uiso 1 1 calc R .
C8 C 0.8255(3) 0.8711(3) 0.95889(18) 0.0318(6) Uani 1 1 d . .
H8A H 0.8787 0.8946 0.9155 0.048 Uiso 1 1 calc R .
H8B H 0.8742 0.8363 1.0096 0.048 Uiso 1 1 calc R .
H8C H 0.8252 0.9514 0.9877 0.048 Uiso 1 1 calc R .
C9 C 0.3063(2) 0.6479(2) 0.63405(15) 0.0175(5) Uani 1 1 d . .
C10 C 0.2463(3) 0.7246(2) 0.58231(16) 0.0195(5) Uani 1 1 d . .
C11 C 0.1035(3) 0.6986(2) 0.56971(17) 0.0236(5) Uani 1 1 d . .
H11 H 0.0618 0.7486 0.5336 0.028 Uiso 1 1 calc R .
C12 C 0.0208(3) 0.6014(2) 0.60849(18) 0.0260(5) Uani 1 1 d . .
H12 H -0.0765 0.5848 0.5993 0.031 Uiso 1 1 calc R .
C13 C 0.0823(3) 0.5290(2) 0.66090(17) 0.0239(5) Uani 1 1 d . .
H13 H 0.0264 0.4638 0.6888 0.029 Uiso 1 1 calc R .
C14 C 0.2227(3) 0.5481(2) 0.67408(16) 0.0202(5) Uani 1 1 d . .
C15 C 0.3338(3) 0.8368(2) 0.54123(17) 0.0236(5) Uani 1 1 d . .
H15 H 0.4364 0.8483 0.5633 0.028 Uiso 1 1 calc R .
C16 C 0.2673(3) 0.7966(3) 0.43174(19) 0.0362(6) Uani 1 1 d . .
H16A H 0.2661 0.7116 0.4107 0.054 Uiso 1 1 calc R .
H16B H 0.3265 0.8672 0.4058 0.054 Uiso 1 1 calc R .
H16C H 0.1666 0.7850 0.4086 0.054 Uiso 1 1 calc R .
C17 C 0.3410(3) 0.9716(3) 0.5763(2) 0.0360(6) Uani 1 1 d . .
H17A H 0.2412 0.9619 0.5567 0.054 Uiso 1 1 calc R .
H17B H 0.3976 1.0408 0.5481 0.054 Uiso 1 1 calc R .
H17C H 0.3889 0.9982 0.6464 0.054 Uiso 1 1 calc R .
C18 C 0.2807(3) 0.4588(2) 0.72643(17) 0.0231(5) Uani 1 1 d . .
H18 H 0.3901 0.5122 0.7572 0.028 Uiso 1 1 calc R .
C19 C 0.2454(3) 0.3348(3) 0.6560(2) 0.0319(6) Uani 1 1 d . .
H19A H 0.1385 0.2799 0.6249 0.048 Uiso 1 1 calc R .
H19B H 0.2883 0.2814 0.6907 0.048 Uiso 1 1 calc R .
H19C H 0.2866 0.3636 0.6071 0.048 Uiso 1 1 calc R .
C20 C 0.2229(3) 0.4155(3) 0.80607(19) 0.0327(6) Uani 1 1 d . .
H20A H 0.2326 0.4942 0.8451 0.049 Uiso 1 1 calc R .
H20B H 0.2800 0.3766 0.8467 0.049 Uiso 1 1 calc R .
H20C H 0.1192 0.3482 0.7772 0.049 Uiso 1 1 calc R .
C21 C 0.7917(3) 0.6770(2) 0.76792(15) 0.0176(5) Uani 1 1 d . .
C22 C 0.9078(3) 0.7954(2) 0.76462(16) 0.0200(5) Uani 1 1 d . .
C23 C 1.0510(3) 0.8209(3) 0.81772(17) 0.0266(5) Uani 1 1 d . .
H23 H 1.1308 0.8997 0.8161 0.032 Uiso 1 1 calc R .
C24 C 1.0798(3) 0.7337(3) 0.87284(19) 0.0310(6) Uani 1 1 d . .
H24 H 1.1785 0.7536 0.9090 0.037 Uiso 1 1 calc R .
C25 C 0.9649(3) 0.6178(3) 0.87526(17) 0.0269(5) Uani 1 1 d . .
H25 H 0.9855 0.5584 0.9131 0.032 Uiso 1 1 calc R .
C26 C 0.8191(3) 0.5869(2) 0.82292(16) 0.0204(5) Uani 1 1 d . .
C27 C 0.8778(3) 0.8908(2) 0.70320(17) 0.0220(5) Uani 1 1 d . .
H27 H 0.7758 0.8757 0.6922 0.026 Uiso 1 1 calc R .
C28 C 0.8839(4) 0.8584(3) 0.60565(19) 0.0350(6) Uani 1 1 d . .
H28A H 0.9842 0.8769 0.6140 0.052 Uiso 1 1 calc R .
H28B H 0.8546 0.9144 0.5647 0.052 Uiso 1 1 calc R .
H28C H 0.8166 0.7631 0.5756 0.052 Uiso 1 1 calc R .
C29 C 0.9827(3) 1.0397(3) 0.7509(2) 0.0350(6) Uani 1 1 d . .
H29A H 0.9792 1.0595 0.8140 0.052 Uiso 1 1 calc R .
H29B H 0.9528 1.0961 0.7106 0.052 Uiso 1 1 calc R .
H29C H 1.0830 1.0588 0.7587 0.052 Uiso 1 1 calc R .
C30 C 0.6920(3) 0.4591(2) 0.82401(17) 0.0232(5) Uani 1 1 d . .
H30 H 0.6054 0.4769 0.8108 0.028 Uiso 1 1 calc R .
C31 C 0.6504(3) 0.3436(3) 0.74396(19) 0.0352(6) Uani 1 1 d . .
H31A H 0.6294 0.3707 0.6824 0.053 Uiso 1 1 calc R .
H31B H 0.5630 0.2644 0.7421 0.053 Uiso 1 1 calc R .
H31C H 0.7321 0.3217 0.7560 0.053 Uiso 1 1 calc R .
C32 C 0.7221(3) 0.4182(3) 0.92095(19) 0.0340(6) Uani 1 1 d . .
H32A H 0.8009 0.3921 0.9334 0.051 Uiso 1 1 calc R .
H32B H 0.6327 0.3418 0.9196 0.051 Uiso 1 1 calc R .
H32C H 0.7520 0.4944 0.9718 0.051 Uiso 1 1 calc R .
O1A O 0.580(3) 0.6100(8) 0.4801(11) 0.028(8) Uani 0.064(5) 1 d PD 2
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'
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
O1 Fe1 O1A 62.0(8) . .
O1 Fe1 O1 92.03(8) . 2_666
O1A Fe1 O1 60.8(8) . 2_666
O1 Fe1 O1A 61.0(8) . 2_666
O1A Fe1 O1A 92.5(3) . 2_666
O1 Fe1 O1A 61.4(8) 2_666 2_666
O1 Fe1 N2 168.94(8) . .
O1A Fe1 N2 123.9(7) . .
O1 Fe1 N2 99.04(8) 2_666 .
O1A Fe1 N2 124.9(7) 2_666 .
O1 Fe1 N1 101.82(8) . .
O1A Fe1 N1 125.5(6) . .
O1 Fe1 N1 166.13(8) 2_666 .
O1A Fe1 N1 126.4(7) 2_666 .
N2 Fe1 N1 67.11(8) . .
O1 Fe1 C1 135.60(8) . .
O1A Fe1 C1 131.8(3) . .
O1 Fe1 C1 132.32(8) 2_666 .
O1A Fe1 C1 135.6(3) 2_666 .
N2 Fe1 C1 33.35(8) . .
N1 Fe1 C1 33.81(8) . .
O1 Fe1 Fe1 46.31(6) . 2_666
O1A Fe1 Fe1 46.4(3) . 2_666
O1 Fe1 Fe1 45.72(6) 2_666 2_666
O1A Fe1 Fe1 46.1(3) 2_666 2_666
N2 Fe1 Fe1 144.75(6) . 2_666
N1 Fe1 Fe1 148.13(6) . 2_666
C1 Fe1 Fe1 177.43(6) . 2_666
Fe1 O1 Fe1 87.97(8) . 2_666
C1 N1 C9 125.26(19) . .
C1 N1 Fe1 91.67(14) . .
C9 N1 Fe1 133.17(14) . .
N2 C1 N1 108.43(19) . .
N2 C1 N3 126.4(2) . .
N1 C1 N3 125.1(2) . .
N2 C1 Fe1 53.99(11) . .
N1 C1 Fe1 54.52(11) . .
N3 C1 Fe1 176.87(16) . .
C1 N2 C21 127.89(19) . .
C1 N2 Fe1 92.66(14) . .
C21 N2 Fe1 134.33(15) . .
N3 C2 C3 109.94(19) . .
N3 C2 C7 111.7(2) . .
C3 C2 C7 112.4(2) . .
N3 C2 H2 107.5 . .
C3 C2 H2 107.5 . .
C7 C2 H2 107.5 . .
C1 N3 C2 119.80(18) . .
C1 N3 C6 120.61(18) . .
C2 N3 C6 119.32(18) . .
C2 C3 C4 111.7(2) . .
C2 C3 H3A 109.3 . .
C4 C3 H3A 109.3 . .
C2 C3 H3B 109.3 . .
C4 C3 H3B 109.3 . .
H3A C3 H3B 107.9 . .
C3 C4 C5 109.8(2) . .
C3 C4 H4A 109.7 . .
C5 C4 H4A 109.7 . .
C3 C4 H4B 109.7 . .
C5 C4 H4B 109.7 . .
H4A C4 H4B 108.2 . .
C6 C5 C4 112.0(2) . .
C6 C5 H5A 109.2 . .
C4 C5 H5A 109.2 . .
C6 C5 H5B 109.2 . .
C4 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
N3 C6 C8 115.6(2) . .
N3 C6 C5 109.28(19) . .
C8 C6 C5 111.48(19) . .
N3 C6 H6 106.7 . .
C8 C6 H6 106.7 . .
C5 C6 H6 106.7 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 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 . .
C10 C9 C14 120.0(2) . .
C10 C9 N1 119.3(2) . .
C14 C9 N1 120.6(2) . .
C11 C10 C9 119.0(2) . .
C11 C10 C15 119.0(2) . .
C9 C10 C15 122.0(2) . .
C12 C11 C10 121.6(2) . .
C12 C11 H11 119.2 . .
C10 C11 H11 119.2 . .
C11 C12 C13 118.8(2) . .
C11 C12 H12 120.6 . .
C13 C12 H12 120.6 . .
C12 C13 C14 122.3(2) . .
C12 C13 H13 118.8 . .
C14 C13 H13 118.8 . .
C13 C14 C9 118.3(2) . .
C13 C14 C18 120.0(2) . .
C9 C14 C18 121.6(2) . .
C10 C15 C16 109.8(2) . .
C10 C15 C17 111.9(2) . .
C16 C15 C17 110.6(2) . .
C10 C15 H15 108.1 . .
C16 C15 H15 108.1 . .
C17 C15 H15 108.1 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C14 C18 C19 110.9(2) . .
C14 C18 C20 112.9(2) . .
C19 C18 C20 110.1(2) . .
C14 C18 H18 107.6 . .
C19 C18 H18 107.6 . .
C20 C18 H18 107.6 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C26 C21 C22 121.3(2) . .
C26 C21 N2 117.9(2) . .
C22 C21 N2 120.7(2) . .
C23 C22 C21 117.9(2) . .
C23 C22 C27 120.9(2) . .
C21 C22 C27 121.2(2) . .
C24 C23 C22 121.5(2) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
C25 C24 C23 120.0(2) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 120.9(2) . .
C24 C25 H25 119.5 . .
C26 C25 H25 119.5 . .
C25 C26 C21 118.4(2) . .
C25 C26 C30 121.4(2) . .
C21 C26 C30 120.2(2) . .
C22 C27 C28 110.4(2) . .
C22 C27 C29 113.2(2) . .
C28 C27 C29 109.9(2) . .
C22 C27 H27 107.7 . .
C28 C27 H27 107.7 . .
C29 C27 H27 107.7 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C26 C30 C31 110.5(2) . .
C26 C30 C32 113.3(2) . .
C31 C30 C32 110.5(2) . .
C26 C30 H30 107.4 . .
C31 C30 H30 107.4 . .
C32 C30 H30 107.4 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
Fe1 O1A Fe1 87.5(3) . 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.7732(19) .
Fe1 O1A 1.784(8) .
Fe1 O1 1.7909(17) 2_666
Fe1 O1A 1.795(8) 2_666
Fe1 N2 1.965(2) .
Fe1 N1 1.9772(19) .
Fe1 C1 2.427(2) .
Fe1 Fe1 2.4753(10) 2_666
O1 Fe1 1.7909(17) 2_666
N1 C1 1.351(3) .
N1 C9 1.429(3) .
C1 N2 1.336(3) .
C1 N3 1.365(3) .
N2 C21 1.419(3) .
C2 N3 1.484(3) .
C2 C3 1.525(3) .
C2 C7 1.535(3) .
C2 H2 1.0000 .
N3 C6 1.485(3) .
C3 C4 1.538(4) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.546(4) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.530(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C8 1.527(4) .
C6 H6 1.0000 .
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 C10 1.410(3) .
C9 C14 1.417(3) .
C10 C11 1.392(4) .
C10 C15 1.524(3) .
C11 C12 1.384(4) .
C11 H11 0.9500 .
C12 C13 1.384(4) .
C12 H12 0.9500 .
C13 C14 1.387(4) .
C13 H13 0.9500 .
C14 C18 1.522(3) .
C15 C16 1.528(4) .
C15 C17 1.535(4) .
C15 H15 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.529(3) .
C18 C20 1.536(3) .
C18 H18 1.0000 .
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 C26 1.408(3) .
C21 C22 1.411(3) .
C22 C23 1.391(3) .
C22 C27 1.521(3) .
C23 C24 1.386(4) .
C23 H23 0.9500 .
C24 C25 1.384(4) .
C24 H24 0.9500 .
C25 C26 1.396(4) .
C25 H25 0.9500 .
C26 C30 1.519(3) .
C27 C28 1.524(3) .
C27 C29 1.532(3) .
C27 H27 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.525(3) .
C30 C32 1.532(3) .
C30 H30 1.0000 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
O1A Fe1 1.795(8) 2_666
