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#$Date: 2016-03-22 11:12:15 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178889 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/18/4111873.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_4111873
loop_
_publ_author_name
'Robie L. Lucas'
'Douglas R. Powell'
'A. S. Borovik'
_publ_contact_author
; 
   Prof. Andrew S. Borovik 
   Department of Chemistry -- University of Kansas
   Malott Hall
   1251 Wescoe Hall Dr, Rm 2010 
   Lawrence, KS  66045-7582  USA 
;
_publ_contact_author_email       aborovik@ku.edu
_publ_contact_author_fax         1(785)8645396
_publ_contact_author_phone       1(785)8644067
_publ_section_title
;
 Preparation of Iron Amido Complexes via Putative Fe(IV) Imido
 Intermediates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11596
_journal_page_last               11597
_journal_paper_doi               10.1021/ja052952g
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'K 1+, (C26 H45 Fe N7 O3) 1-'
_chemical_formula_sum            'C26 H45 Fe K N7 O3'
_chemical_formula_weight         598.64
_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                108.008(5)
_cell_angle_beta                 100.887(6)
_cell_angle_gamma                100.453(6)
_cell_formula_units_Z            2
_cell_length_a                   10.256(3)
_cell_length_b                   11.650(4)
_cell_length_c                   14.419(5)
_cell_measurement_reflns_used    2586
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.90
_cell_measurement_theta_min      2.25
_cell_volume                     1555.0(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'ω 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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13829
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       plate
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0642
_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)+(0.1000P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.1904
_reflns_number_gt                4115
_reflns_number_total             6329
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja052952gsi20050513_055955.cif
_cod_data_source_block           compound_K[Fe^III^H~2~2(NHTol)]_
_cod_database_code               4111873
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
Fe1 Fe 0.34373(6) 0.22013(6) 0.64141(5) 0.0316(2) Uani 1 1 d .
O1 O 0.6988(4) 0.4625(4) 0.6271(3) 0.0599(10) Uani 1 1 d .
O2 O 0.1915(3) -0.1654(3) 0.5842(2) 0.0443(8) Uani 1 1 d .
O3 O 0.1111(3) 0.4426(3) 0.5662(3) 0.0480(8) Uani 1 1 d .
N1 N 0.2670(3) 0.1904(3) 0.4811(3) 0.0323(8) Uani 1 1 d .
N2 N 0.5091(4) 0.3080(4) 0.6053(3) 0.0428(9) Uani 1 1 d .
N3 N 0.2494(4) 0.0358(3) 0.5862(3) 0.0344(8) Uani 1 1 d .
N4 N 0.2023(3) 0.3216(3) 0.6459(3) 0.0335(8) Uani 1 1 d .
N5 N 0.6070(4) 0.4728(4) 0.7585(3) 0.0461(10) Uani 1 1 d .
H5 H 0.547(7) 0.428(6) 0.778(5) 0.08(2) Uiso 1 1 d .
N6 N 0.2683(5) -0.0062(4) 0.7344(3) 0.0432(10) Uani 1 1 d .
H6 H 0.309(5) 0.066(5) 0.756(4) 0.045(15) Uiso 1 1 d .
N7 N 0.4348(4) 0.2539(4) 0.7835(3) 0.0379(9) Uani 1 1 d .
H7 H 0.356(4) 0.242(3) 0.798(2) 0.002(8) Uiso 1 1 d .
C1 C 0.3825(4) 0.1691(4) 0.4364(3) 0.0393(10) Uani 1 1 d .
H1A H 0.3609 0.1699 0.3667 0.047 Uiso 1 1 calc R
H1B H 0.3971 0.0864 0.4331 0.047 Uiso 1 1 calc R
C2 C 0.5103(5) 0.2697(5) 0.4997(4) 0.0533(13) Uani 1 1 d .
H2A H 0.5923 0.2382 0.4911 0.064 Uiso 1 1 calc R
H2B H 0.5152 0.3424 0.4775 0.064 Uiso 1 1 calc R
C3 C 0.6101(5) 0.4147(5) 0.6619(4) 0.0445(11) Uani 1 1 d .
C4 C 0.7171(5) 0.5759(4) 0.8354(4) 0.0467(12) Uani 1 1 d .
C5 C 0.6691(6) 0.6067(5) 0.9322(4) 0.0597(14) Uani 1 1 d .
H5A H 0.5873 0.6383 0.9222 0.090 Uiso 1 1 d R
H5B H 0.7424 0.6704 0.9877 0.090 Uiso 1 1 d R
H5C H 0.6468 0.5311 0.9486 0.090 Uiso 1 1 d R
C6 C 0.7360(7) 0.6903(5) 0.8079(4) 0.0668(16) Uani 1 1 d .
H6A H 0.7634 0.6726 0.7444 0.100 Uiso 1 1 d R
H6B H 0.8075 0.7583 0.8616 0.100 Uiso 1 1 d R
H6C H 0.6494 0.7151 0.7995 0.100 Uiso 1 1 d R
C7 C 0.8506(6) 0.5357(6) 0.8520(5) 0.0679(17) Uani 1 1 d .
H7A H 0.8381 0.4670 0.8778 0.102 Uiso 1 1 d R
H7B H 0.9241 0.6064 0.9011 0.102 Uiso 1 1 d R
H7C H 0.8754 0.5078 0.7878 0.102 Uiso 1 1 d R
C8 C 0.1496(4) 0.0801(4) 0.4390(3) 0.0365(10) Uani 1 1 d .
H8A H 0.1273 0.0494 0.3642 0.044 Uiso 1 1 calc R
H8B H 0.0682 0.1024 0.4598 0.044 Uiso 1 1 calc R
C9 C 0.1842(5) -0.0208(4) 0.4764(3) 0.0381(10) Uani 1 1 d .
H9A H 0.0997 -0.0866 0.4628 0.046 Uiso 1 1 calc R
H9B H 0.2479 -0.0594 0.4409 0.046 Uiso 1 1 calc R
C10 C 0.2365(4) -0.0514(4) 0.6321(3) 0.0387(10) Uani 1 1 d .
C11 C 0.2758(5) -0.0799(4) 0.8007(4) 0.0431(11) Uani 1 1 d .
C12 C 0.3141(6) 0.0133(5) 0.9081(4) 0.0539(13) Uani 1 1 d .
H12A H 0.4045 0.0700 0.9223 0.081 Uiso 1 1 d R
H12B H 0.3171 -0.0315 0.9555 0.081 Uiso 1 1 d R
H12C H 0.2454 0.0616 0.9158 0.081 Uiso 1 1 d R
C13 C 0.3852(5) -0.1528(5) 0.7862(4) 0.0541(13) Uani 1 1 d .
H13A H 0.3612 -0.2106 0.7161 0.081 Uiso 1 1 d R
H13B H 0.3897 -0.2001 0.8318 0.081 Uiso 1 1 d R
H13C H 0.4748 -0.0943 0.8014 0.081 Uiso 1 1 d R
C14 C 0.1354(5) -0.1696(5) 0.7784(4) 0.0558(14) Uani 1 1 d .
H14A H 0.0667 -0.1218 0.7892 0.084 Uiso 1 1 d R
H14B H 0.1403 -0.2173 0.8238 0.084 Uiso 1 1 d R
H14C H 0.1092 -0.2271 0.7082 0.084 Uiso 1 1 d R
C15 C 0.2263(5) 0.3043(4) 0.4792(3) 0.0395(10) Uani 1 1 d .
H15A H 0.1530 0.2839 0.4167 0.047 Uiso 1 1 calc R
H15B H 0.3061 0.3656 0.4780 0.047 Uiso 1 1 calc R
C16 C 0.1749(4) 0.3619(4) 0.5702(3) 0.0358(10) Uani 1 1 d .
C17 C 0.1408(5) 0.3714(4) 0.7303(3) 0.0396(10) Uani 1 1 d .
H17 H 0.0566 0.3942 0.7020 0.048 Uiso 1 1 calc R
C18 C 0.0957(5) 0.2707(5) 0.7728(4) 0.0511(13) Uani 1 1 d .
H18A H 0.0387 0.1948 0.7175 0.077 Uiso 1 1 d R
H18B H 0.0424 0.3002 0.8208 0.077 Uiso 1 1 d R
H18C H 0.1769 0.2525 0.8074 0.077 Uiso 1 1 d R
C19 C 0.2368(6) 0.4883(4) 0.8109(4) 0.0497(12) Uani 1 1 d .
H19A H 0.3200 0.4686 0.8408 0.075 Uiso 1 1 d R
H19B H 0.1911 0.5210 0.8635 0.075 Uiso 1 1 d R
H19C H 0.2615 0.5511 0.7807 0.075 Uiso 1 1 d R
C20 C 0.5566(5) 0.2240(4) 0.8212(4) 0.0452(11) Uani 1 1 d .
C21 C 0.6183(5) 0.1495(5) 0.7554(4) 0.0529(13) Uani 1 1 d .
H21 H 0.5798 0.1213 0.6845 0.063 Uiso 1 1 calc R
C22 C 0.7355(5) 0.1167(5) 0.7933(4) 0.0515(13) Uani 1 1 d .
H22 H 0.7740 0.0650 0.7469 0.062 Uiso 1 1 calc R
C23 C 0.7966(5) 0.1548(5) 0.8925(4) 0.0457(11) Uani 1 1 d .
C24 C 0.7379(5) 0.2321(4) 0.9585(4) 0.0445(11) Uani 1 1 d .
H24 H 0.7807 0.2631 1.0290 0.053 Uiso 1 1 calc R
C25 C 0.6219(5) 0.2642(4) 0.9251(4) 0.0447(11) Uani 1 1 d .
H25 H 0.5840 0.3147 0.9727 0.054 Uiso 1 1 calc R
C26 C 0.9230(6) 0.1146(5) 0.9322(4) 0.0574(14) Uani 1 1 d .
H26A H 0.9165 0.0290 0.8892 0.086 Uiso 1 1 d R
H26B H 0.9278 0.1181 1.0016 0.086 Uiso 1 1 d R
H26C H 1.0060 0.1709 0.9313 0.086 Uiso 1 1 d R
K1 K 0.84749(11) 0.39119(9) 0.51490(9) 0.0489(3) Uani 1 1 d .
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'
K K 0.2009 0.2494 '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
N7 Fe1 N3 104.20(15) . .
N7 Fe1 N4 105.41(15) . .
N3 Fe1 N4 110.23(15) . .
N7 Fe1 N2 97.42(16) . .
N3 Fe1 N2 127.32(14) . .
N4 Fe1 N2 109.21(15) . .
N7 Fe1 N1 173.10(15) . .
N3 Fe1 N1 79.34(13) . .
N4 Fe1 N1 78.49(13) . .
N2 Fe1 N1 75.81(14) . .
C3 O1 K1 137.6(3) . .
C10 O2 K1 167.8(3) . 2_656
C16 O3 K1 128.6(3) . 2_666
C16 O3 K1 122.5(3) . 1_455
K1 O3 K1 96.62(10) 2_666 1_455
C8 N1 C15 112.1(3) . .
C8 N1 C1 111.9(3) . .
C15 N1 C1 114.3(3) . .
C8 N1 Fe1 107.0(2) . .
C15 N1 Fe1 105.4(3) . .
C1 N1 Fe1 105.4(3) . .
C3 N2 C2 110.9(4) . .
C3 N2 Fe1 130.2(3) . .
C2 N2 Fe1 117.8(3) . .
C10 N3 C9 111.6(4) . .
C10 N3 Fe1 131.6(3) . .
C9 N3 Fe1 116.7(3) . .
C16 N4 C17 115.5(3) . .
C16 N4 Fe1 115.9(3) . .
C17 N4 Fe1 128.0(3) . .
C3 N5 C4 125.2(4) . .
C3 N5 H5 113(4) . .
C4 N5 H5 119(4) . .
C10 N6 C11 126.4(4) . .
C10 N6 H6 110(4) . .
C11 N6 H6 120(4) . .
C20 N7 Fe1 127.4(3) . .
C20 N7 H7 130(2) . .
Fe1 N7 H7 91(2) . .
N1 C1 C2 109.5(4) . .
N1 C1 H1A 109.8 . .
C2 C1 H1A 109.8 . .
N1 C1 H1B 109.8 . .
C2 C1 H1B 109.8 . .
H1A C1 H1B 108.2 . .
N2 C2 C1 109.9(4) . .
N2 C2 H2A 109.7 . .
C1 C2 H2A 109.7 . .
N2 C2 H2B 109.7 . .
C1 C2 H2B 109.7 . .
H2A C2 H2B 108.2 . .
O1 C3 N5 119.7(5) . .
O1 C3 N2 123.0(4) . .
N5 C3 N2 117.2(4) . .
N5 C4 C6 111.3(4) . .
N5 C4 C7 110.4(4) . .
C6 C4 C7 111.4(5) . .
N5 C4 C5 106.0(4) . .
C6 C4 C5 107.4(4) . .
C7 C4 C5 110.2(5) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C4 C7 H7A 109.5 . .
C4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N1 C8 C9 109.5(3) . .
N1 C8 H8A 109.8 . .
C9 C8 H8A 109.8 . .
N1 C8 H8B 109.8 . .
C9 C8 H8B 109.8 . .
H8A C8 H8B 108.2 . .
N3 C9 C8 108.6(4) . .
N3 C9 H9A 110.0 . .
C8 C9 H9A 110.0 . .
N3 C9 H9B 110.0 . .
C8 C9 H9B 110.0 . .
H9A C9 H9B 108.4 . .
O2 C10 N6 120.6(4) . .
O2 C10 N3 123.1(4) . .
N6 C10 N3 116.2(4) . .
N6 C11 C12 106.2(4) . .
N6 C11 C14 109.7(4) . .
C12 C11 C14 109.7(4) . .
N6 C11 C13 110.8(4) . .
C12 C11 C13 110.1(4) . .
C14 C11 C13 110.2(4) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N1 C15 C16 111.7(3) . .
N1 C15 H15A 109.3 . .
C16 C15 H15A 109.3 . .
N1 C15 H15B 109.3 . .
C16 C15 H15B 109.3 . .
H15A C15 H15B 108.0 . .
O3 C16 N4 126.5(4) . .
O3 C16 C15 117.0(4) . .
N4 C16 C15 116.6(4) . .
N4 C17 C19 111.7(4) . .
N4 C17 C18 110.3(4) . .
C19 C17 C18 112.1(4) . .
N4 C17 H17 107.5 . .
C19 C17 H17 107.5 . .
C18 C17 H17 107.5 . .
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 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 C25 116.2(4) . .
C21 C20 N7 120.8(4) . .
C25 C20 N7 123.0(4) . .
C22 C21 C20 120.5(5) . .
C22 C21 H21 119.7 . .
C20 C21 H21 119.7 . .
C23 C22 C21 122.9(5) . .
C23 C22 H22 118.6 . .
C21 C22 H22 118.6 . .
C22 C23 C24 117.0(5) . .
C22 C23 C26 121.8(5) . .
C24 C23 C26 121.2(5) . .
C25 C24 C23 122.1(5) . .
C25 C24 H24 118.9 . .
C23 C24 H24 118.9 . .
C24 C25 C20 121.3(4) . .
C24 C25 H25 119.4 . .
C20 C25 H25 119.4 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O1 K1 O2 120.68(12) . 2_656
O1 K1 O3 104.44(13) . 2_666
O2 K1 O3 121.30(12) 2_656 2_666
O1 K1 O3 126.16(13) . 1_655
O2 K1 O3 96.54(11) 2_656 1_655
O3 K1 O3 83.38(10) 2_666 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N7 1.968(4) .
Fe1 N3 2.020(4) .
Fe1 N4 2.029(3) .
Fe1 N2 2.056(4) .
Fe1 N1 2.191(3) .
O1 C3 1.245(6) .
O1 K1 2.488(4) .
O2 C10 1.243(5) .
O2 K1 2.490(3) 2_656
O3 C16 1.249(5) .
O3 K1 2.566(4) 2_666
O3 K1 2.568(3) 1_455
N1 C8 1.466(6) .
N1 C15 1.468(5) .
N1 C1 1.475(5) .
N2 C3 1.368(6) .
N2 C2 1.451(6) .
N3 C10 1.373(6) .
N3 C9 1.477(5) .
N4 C16 1.319(5) .
N4 C17 1.483(5) .
N5 C3 1.357(6) .
N5 C4 1.470(6) .
N5 H5 0.88(7) .
N6 C10 1.356(6) .
N6 C11 1.469(6) .
N6 H6 0.79(5) .
N7 C20 1.412(6) .
N7 H7 0.87(3) .
C1 C2 1.502(7) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C4 C6 1.496(8) .
C4 C7 1.526(7) .
C4 C5 1.527(7) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.507(6) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C11 C12 1.520(7) .
C11 C14 1.531(7) .
C11 C13 1.533(7) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.515(6) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C17 C19 1.509(7) .
C17 C18 1.523(7) .
C17 H17 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.404(6) .
C20 C25 1.409(7) .
C21 C22 1.392(7) .
C21 H21 0.9500 .
C22 C23 1.343(7) .
C22 H22 0.9500 .
C23 C24 1.401(7) .
C23 C26 1.528(7) .
C24 C25 1.358(7) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
K1 O2 2.490(3) 2_656
K1 O3 2.566(4) 2_666
K1 O3 2.568(3) 1_655
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N5 H5 N7 0.88(7) 2.17(7) 2.988(6) 154(6)
N6 H6 N7 0.79(5) 2.21(5) 2.990(6) 167(5)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N3 Fe1 N1 C8 24.1(3) . .
N4 Fe1 N1 C8 -89.4(3) . .
N2 Fe1 N1 C8 157.2(3) . .
N3 Fe1 N1 C15 143.5(3) . .
N4 Fe1 N1 C15 30.1(3) . .
N2 Fe1 N1 C15 -83.3(3) . .
N3 Fe1 N1 C1 -95.2(3) . .
N4 Fe1 N1 C1 151.4(3) . .
N2 Fe1 N1 C1 37.9(3) . .
N7 Fe1 N2 C3 -36.7(4) . .
N3 Fe1 N2 C3 -150.9(4) . .
N4 Fe1 N2 C3 72.5(4) . .
N1 Fe1 N2 C3 144.7(4) . .
N7 Fe1 N2 C2 157.0(4) . .
N3 Fe1 N2 C2 42.7(4) . .
N4 Fe1 N2 C2 -93.8(4) . .
N1 Fe1 N2 C2 -21.6(4) . .
N7 Fe1 N3 C10 4.7(4) . .
N4 Fe1 N3 C10 -108.0(4) . .
N2 Fe1 N3 C10 115.8(4) . .
N1 Fe1 N3 C10 178.6(4) . .
N7 Fe1 N3 C9 -173.3(3) . .
N4 Fe1 N3 C9 74.1(3) . .
N2 Fe1 N3 C9 -62.2(3) . .
N1 Fe1 N3 C9 0.7(3) . .
N7 Fe1 N4 C16 149.3(3) . .
N3 Fe1 N4 C16 -98.8(3) . .
N2 Fe1 N4 C16 45.6(4) . .
N1 Fe1 N4 C16 -24.8(3) . .
N7 Fe1 N4 C17 -21.1(4) . .
N3 Fe1 N4 C17 90.8(4) . .
N2 Fe1 N4 C17 -124.8(4) . .
N1 Fe1 N4 C17 164.8(4) . .
N3 Fe1 N7 C20 76.3(4) . .
N4 Fe1 N7 C20 -167.6(4) . .
N2 Fe1 N7 C20 -55.3(4) . .
C8 N1 C1 C2 -165.3(4) . .
C15 N1 C1 C2 65.9(5) . .
Fe1 N1 C1 C2 -49.4(4) . .
C3 N2 C2 C1 -168.5(4) . .
Fe1 N2 C2 C1 0.4(6) . .
N1 C1 C2 N2 33.5(6) . .
K1 O1 C3 N5 141.0(4) . .
K1 O1 C3 N2 -42.6(8) . .
C4 N5 C3 O1 -13.7(8) . .
C4 N5 C3 N2 169.7(4) . .
C2 N2 C3 O1 -7.2(7) . .
Fe1 N2 C3 O1 -174.3(4) . .
C2 N2 C3 N5 169.3(4) . .
Fe1 N2 C3 N5 2.2(7) . .
C3 N5 C4 C6 65.4(6) . .
C3 N5 C4 C7 -58.8(7) . .
C3 N5 C4 C5 -178.1(5) . .
C15 N1 C8 C9 -159.2(3) . .
C1 N1 C8 C9 70.8(4) . .
Fe1 N1 C8 C9 -44.2(4) . .
C10 N3 C9 C8 156.8(4) . .
Fe1 N3 C9 C8 -24.8(4) . .
N1 C8 C9 N3 45.6(4) . .
K1 O2 C10 N6 -101.2(15) 2_656 .
K1 O2 C10 N3 82.6(15) 2_656 .
C11 N6 C10 O2 10.0(7) . .
C11 N6 C10 N3 -173.6(4) . .
C9 N3 C10 O2 8.8(6) . .
Fe1 N3 C10 O2 -169.3(3) . .
C9 N3 C10 N6 -167.5(4) . .
Fe1 N3 C10 N6 14.4(6) . .
C10 N6 C11 C12 -179.6(5) . .
C10 N6 C11 C14 -61.1(6) . .
C10 N6 C11 C13 60.8(6) . .
C8 N1 C15 C16 84.2(4) . .
C1 N1 C15 C16 -147.0(4) . .
Fe1 N1 C15 C16 -31.8(4) . .
K1 O3 C16 N4 144.0(4) 2_666 .
K1 O3 C16 N4 -82.8(5) 1_455 .
K1 O3 C16 C15 -36.0(6) 2_666 .
K1 O3 C16 C15 97.2(4) 1_455 .
C17 N4 C16 O3 5.0(7) . .
Fe1 N4 C16 O3 -166.6(4) . .
C17 N4 C16 C15 -175.0(4) . .
Fe1 N4 C16 C15 13.4(5) . .
N1 C15 C16 O3 -165.3(4) . .
N1 C15 C16 N4 14.7(6) . .
C16 N4 C17 C19 -91.7(5) . .
Fe1 N4 C17 C19 78.8(5) . .
C16 N4 C17 C18 143.0(4) . .
Fe1 N4 C17 C18 -46.6(5) . .
Fe1 N7 C20 C21 -8.2(7) . .
Fe1 N7 C20 C25 172.9(4) . .
C25 C20 C21 C22 1.3(8) . .
N7 C20 C21 C22 -177.6(5) . .
C20 C21 C22 C23 -1.1(9) . .
C21 C22 C23 C24 -0.7(8) . .
C21 C22 C23 C26 178.4(5) . .
C22 C23 C24 C25 2.3(7) . .
C26 C23 C24 C25 -176.9(5) . .
C23 C24 C25 C20 -2.0(8) . .
C21 C20 C25 C24 0.1(7) . .
N7 C20 C25 C24 179.1(5) . .
C3 O1 K1 O2 11.2(6) . 2_656
C3 O1 K1 O3 152.1(5) . 2_666
C3 O1 K1 O3 -115.5(5) . 1_655
