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#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/45/4114515.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_4114515
loop_
_publ_author_name
'Liliya A. Yatsunyk'
'Michael D. Carducci'
'F. Ann Walker'
_publ_contact_author_address
;
     University of Arizona
     Department of Chemistry
     1306 E. University
     Tucson, AZ 85721-0041
     USA
;
_publ_contact_author_email       liliya@u.arizona.edu
_publ_contact_author_fax         520-621-8407
_publ_contact_author_name        'Liliya Yatsunyk, Dr. Ann Walker'
_publ_contact_author_phone       520-621-9697
_publ_section_title
;
 Low-Spin Ferriheme Models of the Cytochromes: Correlation of Molecular
 Structure with EPR Spectral Type
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15986
_journal_page_last               16005
_journal_paper_doi               10.1021/ja036398r
_journal_volume                  125
_journal_year                    2003
_chemical_formula_analytical     'Fe N8 C60 H56'
_chemical_formula_iupac          '[Fe N8 C60 H56]Cl *2.67(C H Cl3)'
_chemical_formula_moiety         'Fe N8 C60 H56 +, H2.67 C2.67 Cl8, Cl -'
_chemical_formula_structural
;
[Fe (N4 C52 H44) (C4 H6 N2)2 2.67(C H Cl3) Cl- 
;
_chemical_formula_sum            'C62.67 H58.67 Cl9 Fe N8'
_chemical_formula_weight         1298.74
_chemical_name_common            '[Fe(III)OMTPP(1-MeIm)2]Cl'
_chemical_name_systematic
; 
bis{1-methylimidazole}octamethyltetraphenylporphinato 
Iron(III) chloride  
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      220
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   26.153(2)
_cell_length_b                   26.153(2)
_cell_length_c                   26.153(2)
_cell_measurement_reflns_used    7706
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2.4625
_cell_volume                     17888(2)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            93819
_diffrn_reflns_theta_full        24.93
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0.26
_diffrn_standards_interval_count 1818
_diffrn_standards_number         382
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.7805
_exptl_absorpt_correction_T_min  0.7239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       tetrahedron
_exptl_crystal_F_000             8036
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.11(8)
_refine_ls_extinction_coef       0.00033(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         2578
_refine_ls_number_restraints     213
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1490
_refine_ls_R_factor_gt           0.0989
_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)+(0.1190P)²+164.2330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2450
_refine_ls_wR_factor_ref         0.3047
_reflns_number_gt                1841
_reflns_number_total             2578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja036398rsi20030606_112501.cif
_cod_data_source_block           ly07bs
_cod_original_cell_volume        17887(3)
_cod_original_sg_symbol_Hall     I-43d
_cod_database_code               4114515
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'
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_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.7500 0.8750 0.0549(7) Uani 1 4 d S . .
N1 N 0.4978(3) 0.6748(3) 0.8718(2) 0.0550(16) Uani 1 1 d . . .
C1 C 0.4552(4) 0.6457(4) 0.8587(4) 0.062(2) Uani 1 1 d . . .
C2 C 0.4715(4) 0.5976(4) 0.8372(4) 0.064(3) Uani 1 1 d . . .
C3 C 0.5239(4) 0.5957(4) 0.8388(4) 0.061(2) Uani 1 1 d . . .
C4 C 0.5397(4) 0.6434(3) 0.8620(3) 0.059(2) Uani 1 1 d . . .
C5 C 0.5897(4) 0.6551(4) 0.8787(4) 0.062(2) Uani 1 1 d . . .
C21 C 0.4386(4) 0.5571(4) 0.8124(4) 0.067(3) Uani 1 1 d . . .
H21A H 0.4576 0.5409 0.7845 0.101 Uiso 1 1 calc R . .
H21B H 0.4074 0.5729 0.7988 0.101 Uiso 1 1 calc R . .
H21C H 0.4293 0.5312 0.8379 0.101 Uiso 1 1 calc R . .
C31 C 0.5561(4) 0.5545(4) 0.8177(4) 0.069(3) Uani 1 1 d . . .
H31A H 0.5376 0.5370 0.7902 0.104 Uiso 1 1 calc R . .
H31B H 0.5644 0.5300 0.8448 0.104 Uiso 1 1 calc R . .
H31C H 0.5878 0.5692 0.8040 0.104 Uiso 1 1 calc R . .
C51 C 0.6279(4) 0.6137(4) 0.8815(4) 0.064(3) Uani 1 1 d . . .
C52 C 0.6225(5) 0.5744(4) 0.9153(4) 0.076(3) Uani 1 1 d . . .
H52A H 0.5936 0.5739 0.9374 0.091 Uiso 1 1 calc R . .
C53 C 0.6586(6) 0.5345(5) 0.9183(6) 0.091(4) Uani 1 1 d . . .
H53A H 0.6540 0.5076 0.9423 0.110 Uiso 1 1 calc R . .
C54 C 0.6998(5) 0.5347(6) 0.8870(7) 0.101(5) Uani 1 1 d . . .
H54A H 0.7237 0.5074 0.8885 0.122 Uiso 1 1 calc R . .
C55 C 0.7073(5) 0.5737(7) 0.8535(7) 0.104(5) Uani 1 1 d . . .
H55A H 0.7374 0.5744 0.8332 0.125 Uiso 1 1 calc R . .
C56 C 0.6701(4) 0.6137(5) 0.8485(5) 0.088(3) Uani 1 1 d . . .
H56A H 0.6740 0.6396 0.8233 0.105 Uiso 1 1 calc R . .
N2 N 0.5000 0.7500 0.9508(4) 0.062(2) Uani 0.50 2 d SPD . 1
N3 N 0.4824(6) 0.7306(5) 1.0324(10) 0.082(4) Uani 0.50 1 d PDU . 1
C6 C 0.4758(12) 0.7178(10) 0.9833(9) 0.076(4) Uani 0.50 1 d PDU A 1
H6A H 0.4561 0.6893 0.9724 0.091 Uiso 0.50 1 calc PR A 1
C7 C 0.4711(10) 0.7114(11) 1.0782(10) 0.095(6) Uani 0.50 1 d PU B 1
H7A H 0.5027 0.7041 1.0969 0.142 Uiso 0.50 1 calc PR B 1
H7B H 0.4514 0.6798 1.0739 0.142 Uiso 0.50 1 calc PR B 1
H7C H 0.4507 0.7363 1.0974 0.142 Uiso 0.50 1 calc PR B 1
N4 N 0.5000 0.7500 0.9508(4) 0.062(2) Uani 0.50 2 d SPDU . 2
C9 C 0.4916(10) 0.7250(4) 1.0273(12) 0.083(4) Uani 0.50 1 d PDU . 2
H9A H 0.4876 0.7040 1.0567 0.124 Uiso 0.50 1 calc PR . 2
C8 C 0.4818(12) 0.7107(9) 0.9779(10) 0.075(4) Uani 0.50 1 d PDU C 2
H8A H 0.4659 0.6803 0.9659 0.090 Uiso 0.50 1 calc PR C 2
Cl1 Cl 0.5924(5) 0.4076(5) 0.9076(5) 0.202(8) Uani 0.75 3 d SPU D 5
C42 C 0.5242(8) 0.4758(8) 0.9758(8) 0.049(12) Uani 0.23 3 d SPDU E 1
H42A H 0.5463 0.4537 0.9537 0.059 Uiso 0.23 3 calc SPR E 1
Cl2 Cl 0.4983(9) 0.5250(9) 0.9393(8) 0.164(16) Uani 0.23 1 d PDU E 1
C43 C 0.4870(9) 0.5130(9) 1.0130(9) 0.093(11) Uani 0.48 3 d SPDU F 2
H43A H 0.5091 0.4909 0.9909 0.111 Uiso 0.48 3 calc SPR F 2
Cl3 Cl 0.5173(7) 0.5103(5) 1.0711(5) 0.225(10) Uani 0.48 1 d PDU F 2
C44 C 0.3827(10) 0.6173(10) 1.1173(10) 0.142(19) Uani 0.61 3 d SPDU G 3
H44A H 0.4048 0.5952 1.0952 0.170 Uiso 0.61 3 calc SPR G 3
Cl4 Cl 0.4355(4) 0.6391(9) 1.1483(6) 0.270(9) Uani 0.61 1 d PDU G 3
C45 C 0.4369(10) 0.5631(10) 1.0631(10) 0.29(5) Uani 0.49 3 d SPDU H 4
H45A H 0.4590 0.5410 1.0410 0.345 Uiso 0.49 3 calc SPR H 4
Cl5 Cl 0.4740(9) 0.5871(18) 1.1130(9) 0.69(3) Uani 0.49 1 d PDU H 4
C46 C 0.5131(11) 0.4869(11) 0.9869(11) 0.084(16) Uani 0.19 3 d SPDU I 3
H46A H 0.5352 0.4648 0.9648 0.101 Uiso 0.19 3 calc SPR I 3
Cl6 Cl 0.5482(10) 0.5084(13) 1.0394(12) 0.112(10) Uani 0.19 1 d PDU I 3
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'
Cl Cl 0.1484 0.1585 '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
N1 Fe1 N1 90.101(17) . 40_546
N1 Fe1 N1 175.2(4) . 26_564
N1 Fe1 N1 90.101(18) 40_546 26_564
N1 Fe1 N1 90.100(19) . 15_466
N1 Fe1 N1 175.2(4) 40_546 15_466
N1 Fe1 N1 90.101(17) 26_564 15_466
N1 Fe1 N4 87.60(19) . 15_466
N1 Fe1 N4 92.40(19) 40_546 15_466
N1 Fe1 N4 87.60(19) 26_564 15_466
N1 Fe1 N4 92.40(19) 15_466 15_466
N1 Fe1 N2 92.40(19) . .
N1 Fe1 N2 87.60(19) 40_546 .
N1 Fe1 N2 92.40(19) 26_564 .
N1 Fe1 N2 87.60(19) 15_466 .
N4 Fe1 N2 180.000(6) 15_466 .
N1 Fe1 N2 87.60(19) . 15_466
N1 Fe1 N2 92.40(19) 40_546 15_466
N1 Fe1 N2 87.60(19) 26_564 15_466
N1 Fe1 N2 92.40(19) 15_466 15_466
N4 Fe1 N2 0.000(2) 15_466 15_466
N2 Fe1 N2 180.000(6) . 15_466
C1 N1 C4 105.1(7) . .
C1 N1 Fe1 125.4(6) . .
C4 N1 Fe1 125.0(6) . .
N1 C1 C5 122.8(9) . 15_466
N1 C1 C2 109.6(9) . .
C5 C1 C2 127.1(9) 15_466 .
C3 C2 C1 108.3(10) . .
C3 C2 C21 123.9(10) . .
C1 C2 C21 127.6(10) . .
C2 C3 C4 105.4(9) . .
C2 C3 C31 125.8(10) . .
C4 C3 C31 128.6(9) . .
N1 C4 C5 122.8(8) . .
N1 C4 C3 111.3(8) . .
C5 C4 C3 125.5(9) . .
C1 C5 C4 121.8(8) 40_546 .
C1 C5 C51 119.4(9) 40_546 .
C4 C5 C51 118.8(9) . .
C2 C21 H21A 109.5 . .
C2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C3 C31 H31A 109.5 . .
C3 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C3 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C52 C51 C56 118.7(11) . .
C52 C51 C5 121.0(10) . .
C56 C51 C5 120.2(11) . .
C51 C52 C53 121.7(13) . .
C51 C52 H52A 119.2 . .
C53 C52 H52A 119.2 . .
C54 C53 C52 119.9(15) . .
C54 C53 H53A 120.1 . .
C52 C53 H53A 120.1 . .
C53 C54 C55 120.5(13) . .
C53 C54 H54A 119.8 . .
C55 C54 H54A 119.8 . .
C54 C55 C56 120.5(13) . .
C54 C55 H55A 119.7 . .
C56 C55 H55A 119.7 . .
C51 C56 C55 118.6(14) . .
C51 C56 H56A 120.7 . .
C55 C56 H56A 120.7 . .
C6 N2 C6 102(3) 26_564 .
C6 N2 Fe1 128.9(13) 26_564 .
C6 N2 Fe1 128.9(13) . .
C7 N3 C6 137.7(16) . .
C7 N3 N3 115.4(14) . 26_564
C6 N3 N3 105.8(10) . 26_564
N3 C6 N2 113(2) . .
N3 C6 H6A 123.6 . .
N2 C6 H6A 123.6 . .
C8 C9 C9 108.6(10) . 26_564
C8 C9 H9A 125.7 . .
C9 C9 H9A 125.7 26_564 .
C9 C8 H8A 128.6 . .
Cl2 C42 Cl2 109.4(10) 10_646 7_665
Cl2 C42 Cl2 109.4(10) 10_646 .
Cl2 C42 Cl2 109.4(10) 7_665 .
Cl2 C42 H42A 109.5 10_646 .
Cl2 C42 H42A 109.5 7_665 .
Cl2 C42 H42A 109.5 . .
Cl3 C43 Cl3 115.3(9) . 7_665
Cl3 C43 Cl3 115.3(9) . 10_646
Cl3 C43 Cl3 115.3(9) 7_665 10_646
Cl3 C43 H43A 102.7 . .
Cl3 C43 H43A 102.7 7_665 .
Cl3 C43 H43A 102.7 10_646 .
Cl4 C44 Cl4 120.000(4) 10_646 .
Cl4 C44 Cl4 120.000(5) 10_646 7_665
Cl4 C44 Cl4 120.000(3) . 7_665
Cl4 C44 H44A 90.0 10_646 .
Cl4 C44 H44A 90.0 . .
Cl4 C44 H44A 90.0 7_665 .
Cl5 C45 Cl5 110.3(11) 10_646 .
Cl5 C45 Cl5 110.3(11) 10_646 7_665
Cl5 C45 Cl5 110.3(11) . 7_665
Cl5 C45 H45A 108.6 10_646 .
Cl5 C45 H45A 108.6 . .
Cl5 C45 H45A 108.6 7_665 .
Cl6 C46 Cl6 109.3(11) 10_646 .
Cl6 C46 Cl6 109.3(11) 10_646 7_665
Cl6 C46 Cl6 109.3(11) . 7_665
Cl6 C46 H46A 109.6 10_646 .
Cl6 C46 H46A 109.6 . .
Cl6 C46 H46A 109.6 7_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.969(7) .
Fe1 N1 1.969(7) 40_546
Fe1 N1 1.969(7) 26_564
Fe1 N1 1.969(7) 15_466
Fe1 N4 1.982(10) 15_466
Fe1 N2 1.982(10) .
Fe1 N2 1.982(10) 15_466
N1 C1 1.391(12) .
N1 C4 1.393(12) .
C1 C5 1.404(14) 15_466
C1 C2 1.444(14) .
C2 C3 1.371(13) .
C2 C21 1.512(14) .
C3 C4 1.446(14) .
C3 C31 1.475(14) .
C4 C5 1.414(14) .
C5 C1 1.404(14) 40_546
C5 C51 1.474(13) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C51 C52 1.364(16) .
C51 C56 1.402(15) .
C52 C53 1.409(16) .
C52 H52A 0.9500 .
C53 C54 1.35(2) .
C53 H53A 0.9500 .
C54 C55 1.36(2) .
C54 H54A 0.9500 .
C55 C56 1.435(19) .
C55 H55A 0.9500 .
C56 H56A 0.9500 .
N2 C6 1.353(14) 26_564
N2 C6 1.353(14) .
N3 C7 1.33(3) .
N3 C6 1.339(17) .
N3 N3 1.370(10) 26_564
C6 H6A 0.9500 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C9 C8 1.368(14) .
C9 C9 1.378(10) 26_564
C9 H9A 0.9500 .
C8 H8A 0.9500 .
C42 Cl2 1.740(10) 10_646
C42 Cl2 1.740(10) 7_665
C42 Cl2 1.740(10) .
C42 H42A 1.0000 .
C43 Cl3 1.714(9) .
C43 Cl3 1.714(9) 7_665
C43 Cl3 1.714(9) 10_646
C43 H43A 1.0000 .
C44 Cl4 1.699(5) 10_646
C44 Cl4 1.699(5) .
C44 Cl4 1.699(5) 7_665
C44 H44A 1.0000 .
C45 Cl5 1.742(10) 10_646
C45 Cl5 1.742(10) .
C45 Cl5 1.742(10) 7_665
C45 H45A 1.0000 .
C46 Cl6 1.745(11) 10_646
C46 Cl6 1.745(11) .
C46 Cl6 1.745(11) 7_665
C46 H46A 1.0000 .
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
N1 Fe1 N1 C1 -166.6(8) 40_546 .
N1 Fe1 N1 C1 -74.2(7) 26_564 .
N1 Fe1 N1 C1 18.2(6) 15_466 .
N4 Fe1 N1 C1 -74.2(7) 15_466 .
N2 Fe1 N1 C1 105.8(7) . .
N2 Fe1 N1 C1 -74.2(7) 15_466 .
N1 Fe1 N1 C4 -13.8(5) 40_546 .
N1 Fe1 N1 C4 78.6(7) 26_564 .
N1 Fe1 N1 C4 171.0(8) 15_466 .
N4 Fe1 N1 C4 78.6(6) 15_466 .
N2 Fe1 N1 C4 -101.4(6) . .
N2 Fe1 N1 C4 78.6(6) 15_466 .
C4 N1 C1 C5 168.7(9) . 15_466
Fe1 N1 C1 C5 -34.1(12) . 15_466
C4 N1 C1 C2 -4.2(9) . .
Fe1 N1 C1 C2 153.0(6) . .
N1 C1 C2 C3 2.4(12) . .
C5 C1 C2 C3 -170.1(10) 15_466 .
N1 C1 C2 C21 -172.5(9) . .
C5 C1 C2 C21 15.0(17) 15_466 .
C1 C2 C3 C4 0.4(12) . .
C21 C2 C3 C4 175.5(9) . .
C1 C2 C3 C31 -176.0(9) . .
C21 C2 C3 C31 -0.9(17) . .
C1 N1 C4 C5 -168.3(9) . .
Fe1 N1 C4 C5 34.4(12) . .
C1 N1 C4 C3 4.5(9) . .
Fe1 N1 C4 C3 -152.8(6) . .
C2 C3 C4 N1 -3.1(11) . .
C31 C3 C4 N1 173.1(9) . .
C2 C3 C4 C5 169.5(10) . .
C31 C3 C4 C5 -14.3(16) . .
N1 C4 C5 C1 -21.3(15) . 40_546
C3 C4 C5 C1 167.0(9) . 40_546
N1 C4 C5 C51 160.7(8) . .
C3 C4 C5 C51 -11.1(15) . .
C1 C5 C51 C52 116.1(11) 40_546 .
C4 C5 C51 C52 -65.8(13) . .
C1 C5 C51 C56 -65.1(14) 40_546 .
C4 C5 C51 C56 113.0(12) . .
C56 C51 C52 C53 1.1(17) . .
C5 C51 C52 C53 179.9(10) . .
C51 C52 C53 C54 -0.1(18) . .
C52 C53 C54 C55 2(2) . .
C53 C54 C55 C56 -4(2) . .
C52 C51 C56 C55 -3.2(17) . .
C5 C51 C56 C55 177.9(11) . .
C54 C55 C56 C51 4.7(19) . .
N1 Fe1 N2 C6 144.7(18) . 26_564
N1 Fe1 N2 C6 54.7(18) 40_546 26_564
N1 Fe1 N2 C6 -35.3(18) 26_564 26_564
N1 Fe1 N2 C6 -125.3(18) 15_466 26_564
N4 Fe1 N2 C6 87(100) 15_466 26_564
N2 Fe1 N2 C6 170(100) 15_466 26_564
N1 Fe1 N2 C6 -35.3(18) . .
N1 Fe1 N2 C6 -125.3(18) 40_546 .
N1 Fe1 N2 C6 144.7(18) 26_564 .
N1 Fe1 N2 C6 54.7(18) 15_466 .
N4 Fe1 N2 C6 -93(100) 15_466 .
N2 Fe1 N2 C6 -10(100) 15_466 .
C7 N3 C6 N2 -174(3) . .
N3 N3 C6 N2 -7(3) 26_564 .
C6 N2 C6 N3 2.8(13) 26_564 .
Fe1 N2 C6 N3 -177.2(13) . .
