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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/4/11/45/4114510.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_4114510
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 C66 H64'
_chemical_formula_iupac          '[Fe N8 C66 H64]Cl *4(C H2 Cl2)'
_chemical_formula_moiety         'Fe N8 C66 H64 +, H8 C4 Cl8, Cl -'
_chemical_formula_structural
;
[Fe (N4 C52 H44) (C7 H10 N2)2 4(C H2 Cl2) Cl-        
;
_chemical_formula_sum            'C70 H72 Cl9 Fe N8'
_chemical_formula_weight         1400.26
_chemical_name_common            Fe(III)OETPP
_chemical_name_systematic
; 
bis{4-(N,N-dymethyl)aminopyridine}octamethyltetraphenylporphinato 
Iron(III) chloride  
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 127.096(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.766(5)
_cell_length_b                   22.069(5)
_cell_length_c                   17.816(4)
_cell_measurement_reflns_used    5978
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.659
_cell_measurement_theta_min      2.337
_cell_volume                     6826(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      200(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37026
_diffrn_reflns_theta_full        27.70
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0.11
_diffrn_standards_interval_count 1818
_diffrn_standards_number         214
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.8429
_exptl_absorpt_correction_T_min  0.7271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             2908
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7569
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0535
_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)+(0.0826P)²+13.5100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1606
_reflns_number_gt                5827
_reflns_number_total             7569
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja036398rsi20030606_112147.cif
_cod_data_source_block           ly05s
_cod_original_sg_symbol_Hall     'C 2/c'
_cod_database_code               4114510
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.0000 -0.86450(2) 0.7500 0.02408(13) Uani 1 2 d S . .
N1 N 0.88662(10) -0.86028(9) 0.65551(13) 0.0259(4) Uani 1 1 d . . .
N2 N 0.98872(11) -0.86967(8) 0.85223(13) 0.0261(4) Uani 1 1 d . . .
N3 N 1.0000 -0.77304(13) 0.7500 0.0278(6) Uani 1 2 d S . .
N4 N 1.0000 -0.58306(15) 0.7500 0.0455(8) Uani 1 2 d S . .
N5 N 1.0000 -0.95609(13) 0.7500 0.0272(5) Uani 1 2 d S . .
N6 N 1.0000 -1.14588(15) 0.7500 0.0523(9) Uani 1 2 d S . .
C1 C 0.76251(13) -0.82613(11) 0.58563(17) 0.0310(5) Uani 1 1 d . . .
C2 C 0.83522(12) -0.84256(11) 0.67325(16) 0.0277(5) Uani 1 1 d . . .
C3 C 0.85019(13) -0.84989(11) 0.76075(16) 0.0289(5) Uani 1 1 d . . .
C4 C 0.92078(13) -0.87046(10) 0.84179(16) 0.0280(5) Uani 1 1 d . . .
C5 C 0.93447(14) -0.89446(11) 0.92663(17) 0.0315(5) Uani 1 1 d . . .
C6 C 1.01101(14) -0.90791(11) 0.98782(16) 0.0298(5) Uani 1 1 d . . .
C7 C 1.04549(13) -0.88869(10) 0.94285(15) 0.0270(4) Uani 1 1 d . . .
C8 C 1.12447(13) -0.88192(10) 0.98672(16) 0.0273(5) Uani 1 1 d . . .
C9 C 1.15434(13) -0.86137(10) 0.94059(15) 0.0272(5) Uani 1 1 d . . .
C10 C 1.23242(13) -0.83974(11) 0.98485(16) 0.0302(5) Uani 1 1 d . . .
C11 C 0.69255(14) -0.79733(13) 0.56936(19) 0.0405(6) Uani 1 1 d . . .
H11A H 0.6524 -0.7921 0.5016 0.061 Uiso 1 1 calc R . .
H11B H 0.7066 -0.7577 0.6004 0.061 Uiso 1 1 calc R . .
H11C H 0.6732 -0.8234 0.5955 0.061 Uiso 1 1 calc R . .
C31 C 0.78667(13) -0.83869(12) 0.76886(17) 0.0334(5) Uani 1 1 d . . .
C32 C 0.72522(15) -0.87843(13) 0.7303(2) 0.0400(6) Uani 1 1 d . . .
H6A H 0.7222 -0.9128 0.6961 0.048 Uiso 1 1 calc R . .
C33 C 0.66821(16) -0.86849(14) 0.7413(2) 0.0493(7) Uani 1 1 d . . .
H3A H 0.6261 -0.8958 0.7141 0.059 Uiso 1 1 calc R . .
C34 C 0.67223(19) -0.81947(15) 0.7910(3) 0.0561(8) Uani 1 1 d . . .
H24A H 0.6334 -0.8131 0.7990 0.067 Uiso 1 1 calc R . .
C35 C 0.7328(2) -0.77920(16) 0.8295(3) 0.0564(8) Uani 1 1 d . . .
H27A H 0.7353 -0.7451 0.8638 0.068 Uiso 1 1 calc R . .
C36 C 0.79007(16) -0.78844(14) 0.8182(2) 0.0443(6) Uani 1 1 d . . .
H22A H 0.8314 -0.7604 0.8441 0.053 Uiso 1 1 calc R . .
C51 C 0.87816(16) -0.90631(15) 0.9475(2) 0.0441(6) Uani 1 1 d . . .
H29A H 0.9056 -0.9226 1.0113 0.066 Uiso 1 1 calc R . .
H29B H 0.8395 -0.9357 0.9021 0.066 Uiso 1 1 calc R . .
H29C H 0.8526 -0.8684 0.9426 0.066 Uiso 1 1 calc R . .
C61 C 1.04705(16) -0.93937(13) 1.08026(18) 0.0404(6) Uani 1 1 d . . .
H35A H 1.0080 -0.9459 1.0904 0.061 Uiso 1 1 calc R . .
H35B H 1.0887 -0.9142 1.1312 0.061 Uiso 1 1 calc R . .
H35C H 1.0679 -0.9785 1.0796 0.061 Uiso 1 1 calc R . .
C81 C 1.18067(13) -0.89725(11) 1.08908(16) 0.0312(5) Uani 1 1 d . . .
C82 C 1.18920(16) -0.86125(13) 1.15882(18) 0.0404(6) Uani 1 1 d . . .
H5A H 1.1588 -0.8258 1.1424 0.048 Uiso 1 1 calc R . .
C83 C 1.2425(2) -0.87741(16) 1.2529(2) 0.0556(8) Uani 1 1 d . . .
H28A H 1.2485 -0.8527 1.3006 0.067 Uiso 1 1 calc R . .
C84 C 1.28641(19) -0.92866(18) 1.2774(2) 0.0646(10) Uani 1 1 d . . .
H25A H 1.3222 -0.9395 1.3418 0.078 Uiso 1 1 calc R . .
C85 C 1.27856(18) -0.96444(15) 1.2086(2) 0.0546(8) Uani 1 1 d . . .
H21A H 1.3092 -0.9998 1.2256 0.066 Uiso 1 1 calc R . .
C86 C 1.22586(15) -0.94873(12) 1.11449(19) 0.0403(6) Uani 1 1 d . . .
H12A H 1.2207 -0.9734 1.0672 0.048 Uiso 1 1 calc R . .
C101 C 1.29775(14) -0.83091(13) 1.08775(17) 0.0396(6) Uani 1 1 d . . .
H26A H 1.3432 -0.8159 1.0944 0.059 Uiso 1 1 calc R . .
H26B H 1.3100 -0.8697 1.1208 0.059 Uiso 1 1 calc R . .
H26C H 1.2825 -0.8015 1.1149 0.059 Uiso 1 1 calc R . .
C201 C 1.00526(14) -0.74037(12) 0.69013(17) 0.0352(5) Uani 1 1 d . . .
H7A H 1.0086 -0.7618 0.6464 0.042 Uiso 1 1 calc R . .
C202 C 1.00610(15) -0.67870(12) 0.68826(19) 0.0392(6) Uani 1 1 d . . .
H23A H 1.0108 -0.6586 0.6448 0.047 Uiso 1 1 calc R . .
C203 C 1.0000 -0.64451(17) 0.7500 0.0361(8) Uani 1 2 d S . .
C204 C 0.9914(2) -0.54992(15) 0.8138(3) 0.0666(10) Uani 1 1 d . . .
H20A H 0.9856 -0.5787 0.8510 0.100 Uiso 1 1 calc R . .
H20B H 0.9457 -0.5240 0.7773 0.100 Uiso 1 1 calc R . .
H20C H 1.0371 -0.5248 0.8560 0.100 Uiso 1 1 calc R . .
C301 C 1.06507(14) -0.98854(12) 0.79035(18) 0.0349(5) Uani 1 1 d . . .
H30A H 1.1120 -0.9670 0.8187 0.042 Uiso 1 1 calc R . .
C302 C 1.06812(14) -1.05047(12) 0.79325(19) 0.0381(6) Uani 1 1 d . . .
H31A H 1.1164 -1.0705 0.8245 0.046 Uiso 1 1 calc R . .
C303 C 1.0000 -1.08457(16) 0.7500 0.0364(8) Uani 1 2 d S . .
C304 C 1.0712(2) -1.17973(15) 0.7970(3) 0.0679(10) Uani 1 1 d . . .
H34A H 1.1147 -1.1515 0.8258 0.102 Uiso 1 1 calc R . .
H34B H 1.0701 -1.2052 0.7511 0.102 Uiso 1 1 calc R . .
H34C H 1.0772 -1.2054 0.8459 0.102 Uiso 1 1 calc R . .
Cl1 Cl 1.0000 -0.38282(5) 0.7500 0.0446(2) Uani 1 2 d S . .
C41 C 0.9813(14) -1.3098(11) 0.5623(16) 0.134(10) Uani 0.50 1 d PD A 1
H41A H 0.9284 -1.3051 0.5434 0.161 Uiso 0.50 1 calc PR A 1
H41B H 1.0166 -1.3135 0.6317 0.161 Uiso 0.50 1 calc PR A 1
Cl21 Cl 1.0017(5) -1.2546(4) 0.5345(6) 0.117(2) Uani 0.50 1 d PD A 1
Cl22 Cl 0.9859(3) -1.3832(4) 0.5086(4) 0.128(3) Uani 0.50 1 d PD A 1
C42 C 0.9626(9) -1.3172(11) 0.5518(10) 0.091(7) Uani 0.50 1 d PD B 2
H42A H 0.9984 -1.3333 0.6165 0.109 Uiso 0.50 1 calc PR B 2
H42B H 0.9123 -1.3107 0.5397 0.109 Uiso 0.50 1 calc PR B 2
Cl31 Cl 0.9522(4) -1.3640(4) 0.4860(4) 0.150(3) Uani 0.50 1 d PD B 2
Cl32 Cl 1.0003(6) -1.2407(3) 0.5476(7) 0.117(3) Uani 0.50 1 d PD B 2
C61 C 0.6641(11) -0.9484(8) 0.9537(14) 0.097(6) Uani 0.50 1 d P C 1
H61A H 0.6125 -0.9398 0.9368 0.116 Uiso 0.50 1 calc PR C 1
H61B H 0.6579 -0.9566 0.8948 0.116 Uiso 0.50 1 calc PR C 1
Cl41 Cl 0.7010(6) -1.0102(4) 1.0233(6) 0.096(2) Uani 0.50 1 d P C 1
Cl42 Cl 0.7248(5) -0.8831(4) 1.0107(4) 0.114(2) Uani 0.50 1 d P C 1
C62 C 0.6837(10) -0.9263(8) 0.9444(11) 0.081(5) Uani 0.50 1 d P D 2
H62A H 0.7055 -0.9322 0.9097 0.098 Uiso 0.50 1 calc PR D 2
H62B H 0.6275 -0.9199 0.8976 0.098 Uiso 0.50 1 calc PR D 2
Cl51 Cl 0.7238(5) -0.8646(4) 1.0137(4) 0.105(2) Uani 0.50 1 d P D 2
Cl52 Cl 0.7004(6) -0.9923(4) 1.0116(7) 0.118(3) Uani 0.50 1 d P D 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'
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 174.61(11) . 2_756
N1 Fe1 N2 90.13(8) . .
N1 Fe1 N2 90.18(8) 2_756 .
N1 Fe1 N2 90.18(8) . 2_756
N1 Fe1 N2 90.13(8) 2_756 2_756
N2 Fe1 N2 173.40(11) . 2_756
N1 Fe1 N3 87.30(6) . .
N1 Fe1 N3 87.30(6) 2_756 .
N2 Fe1 N3 93.30(6) . .
N2 Fe1 N3 93.30(6) 2_756 .
N1 Fe1 N5 92.70(6) . .
N1 Fe1 N5 92.70(6) 2_756 .
N2 Fe1 N5 86.70(6) . .
N2 Fe1 N5 86.70(6) 2_756 .
N3 Fe1 N5 180.0 . .
C9 N1 C2 106.40(18) 2_756 .
C9 N1 Fe1 126.73(15) 2_756 .
C2 N1 Fe1 125.55(15) . .
C4 N2 C7 106.59(18) . .
C4 N2 Fe1 126.56(15) . .
C7 N2 Fe1 124.95(15) . .
C201 N3 C201 115.3(3) 2_756 .
C201 N3 Fe1 122.33(15) 2_756 .
C201 N3 Fe1 122.32(15) . .
C203 N4 C204 120.17(18) . .
C203 N4 C204 120.17(19) . 2_756
C204 N4 C204 119.7(4) . 2_756
C301 N5 C301 115.6(3) 2_756 .
C301 N5 Fe1 122.18(15) 2_756 .
C301 N5 Fe1 122.18(15) . .
C303 N6 C304 121.06(18) . 2_756
C303 N6 C304 121.06(18) . .
C304 N6 C304 117.9(4) 2_756 .
C10 C1 C2 107.2(2) 2_756 .
C10 C1 C11 123.4(2) 2_756 .
C2 C1 C11 129.3(2) . .
N1 C2 C3 122.9(2) . .
N1 C2 C1 109.39(19) . .
C3 C2 C1 126.9(2) . .
C2 C3 C4 124.0(2) . .
C2 C3 C31 118.8(2) . .
C4 C3 C31 117.1(2) . .
N2 C4 C3 123.7(2) . .
N2 C4 C5 109.6(2) . .
C3 C4 C5 126.7(2) . .
C6 C5 C4 107.2(2) . .
C6 C5 C51 123.3(2) . .
C4 C5 C51 129.4(2) . .
C5 C6 C7 106.5(2) . .
C5 C6 C61 123.8(2) . .
C7 C6 C61 129.7(2) . .
N2 C7 C8 123.5(2) . .
N2 C7 C6 109.78(19) . .
C8 C7 C6 126.2(2) . .
C9 C8 C7 123.8(2) . .
C9 C8 C81 117.5(2) . .
C7 C8 C81 118.7(2) . .
N1 C9 C8 123.9(2) 2_756 .
N1 C9 C10 109.71(19) 2_756 .
C8 C9 C10 126.4(2) . .
C1 C10 C9 106.9(2) 2_756 .
C1 C10 C101 123.5(2) 2_756 .
C9 C10 C101 129.6(2) . .
C1 C11 H11A 109.5 . .
C1 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C1 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C32 C31 C36 119.1(2) . .
C32 C31 C3 121.3(2) . .
C36 C31 C3 119.6(2) . .
C33 C32 C31 120.6(3) . .
C33 C32 H6A 119.7 . .
C31 C32 H6A 119.7 . .
C34 C33 C32 120.2(3) . .
C34 C33 H3A 119.9 . .
C32 C33 H3A 119.9 . .
C33 C34 C35 120.0(3) . .
C33 C34 H24A 120.0 . .
C35 C34 H24A 120.0 . .
C34 C35 C36 120.2(3) . .
C34 C35 H27A 119.9 . .
C36 C35 H27A 119.9 . .
C31 C36 C35 119.8(3) . .
C31 C36 H22A 120.1 . .
C35 C36 H22A 120.1 . .
C5 C51 H29A 109.5 . .
C5 C51 H29B 109.5 . .
H29A C51 H29B 109.5 . .
C5 C51 H29C 109.5 . .
H29A C51 H29C 109.5 . .
H29B C51 H29C 109.5 . .
C6 C61 H35A 109.5 . .
C6 C61 H35B 109.5 . .
H35A C61 H35B 109.5 . .
C6 C61 H35C 109.5 . .
H35A C61 H35C 109.5 . .
H35B C61 H35C 109.5 . .
C86 C81 C82 119.4(2) . .
C86 C81 C8 118.7(2) . .
C82 C81 C8 122.0(2) . .
C81 C82 C83 119.7(3) . .
C81 C82 H5A 120.2 . .
C83 C82 H5A 120.2 . .
C84 C83 C82 120.6(3) . .
C84 C83 H28A 119.7 . .
C82 C83 H28A 119.7 . .
C83 C84 C85 120.0(3) . .
C83 C84 H25A 120.0 . .
C85 C84 H25A 120.0 . .
C84 C85 C86 120.0(3) . .
C84 C85 H21A 120.0 . .
C86 C85 H21A 120.0 . .
C85 C86 C81 120.4(3) . .
C85 C86 H12A 119.8 . .
C81 C86 H12A 119.8 . .
C10 C101 H26A 109.5 . .
C10 C101 H26B 109.5 . .
H26A C101 H26B 109.5 . .
C10 C101 H26C 109.5 . .
H26A C101 H26C 109.5 . .
H26B C101 H26C 109.5 . .
N3 C201 C202 124.2(2) . .
N3 C201 H7A 117.9 . .
C202 C201 H7A 117.9 . .
C201 C202 C203 120.6(3) . .
C201 C202 H23A 119.7 . .
C203 C202 H23A 119.7 . .
N4 C203 C202 122.50(17) . .
N4 C203 C202 122.50(17) . 2_756
C202 C203 C202 115.0(3) . 2_756
N4 C204 H20A 109.5 . .
N4 C204 H20B 109.5 . .
H20A C204 H20B 109.5 . .
N4 C204 H20C 109.5 . .
H20A C204 H20C 109.5 . .
H20B C204 H20C 109.5 . .
N5 C301 C302 124.3(2) . .
N5 C301 H30A 117.8 . .
C302 C301 H30A 117.8 . .
C301 C302 C303 120.2(2) . .
C301 C302 H31A 119.9 . .
C303 C302 H31A 119.9 . .
N6 C303 C302 122.33(16) . .
N6 C303 C302 122.33(16) . 2_756
C302 C303 C302 115.3(3) . 2_756
N6 C304 H34A 109.5 . .
N6 C304 H34B 109.5 . .
H34A C304 H34B 109.5 . .
N6 C304 H34C 109.5 . .
H34A C304 H34C 109.5 . .
H34B C304 H34C 109.5 . .
Cl21 C41 Cl22 114.3(12) . .
Cl21 C41 H41A 108.7 . .
Cl22 C41 H41A 108.7 . .
Cl21 C41 H41B 108.7 . .
Cl22 C41 H41B 108.7 . .
H41A C41 H41B 107.6 . .
Cl31 C42 Cl32 117.1(7) . .
Cl31 C42 H42A 108.0 . .
Cl32 C42 H42A 108.0 . .
Cl31 C42 H42B 108.0 . .
Cl32 C42 H42B 108.0 . .
H42A C42 H42B 107.3 . .
Cl41 C61 Cl42 111.8(12) . .
Cl41 C61 H61A 109.3 . .
Cl42 C61 H61A 109.3 . .
Cl41 C61 H61B 109.3 . .
Cl42 C61 H61B 109.3 . .
H61A C61 H61B 107.9 . .
Cl51 C62 Cl52 111.3(9) . .
Cl51 C62 H62A 109.4 . .
Cl52 C62 H62A 109.4 . .
Cl51 C62 H62B 109.4 . .
Cl52 C62 H62B 109.4 . .
H62A C62 H62B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.9802(18) .
Fe1 N1 1.9802(18) 2_756
Fe1 N2 1.9824(19) .
Fe1 N2 1.9824(19) 2_756
Fe1 N3 2.018(3) .
Fe1 N5 2.021(3) .
N1 C9 1.373(3) 2_756
N1 C2 1.389(3) .
N2 C4 1.375(3) .
N2 C7 1.380(3) .
N3 C201 1.348(3) 2_756
N3 C201 1.348(3) .
N4 C203 1.356(5) .
N4 C204 1.455(4) .
N4 C204 1.455(4) 2_756
N5 C301 1.344(3) 2_756
N5 C301 1.344(3) .
N6 C303 1.353(5) .
N6 C304 1.448(4) 2_756
N6 C304 1.448(4) .
C1 C10 1.359(3) 2_756
C1 C2 1.447(3) .
C1 C11 1.508(3) .
C2 C3 1.396(3) .
C3 C4 1.405(3) .
C3 C31 1.495(3) .
C4 C5 1.453(3) .
C5 C6 1.364(3) .
C5 C51 1.502(3) .
C6 C7 1.453(3) .
C6 C61 1.500(3) .
C7 C8 1.403(3) .
C8 C9 1.396(3) .
C8 C81 1.498(3) .
C9 N1 1.373(3) 2_756
C9 C10 1.457(3) .
C10 C1 1.359(3) 2_756
C10 C101 1.509(3) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C31 C32 1.386(4) .
C31 C36 1.389(4) .
C32 C33 1.385(4) .
C32 H6A 0.9500 .
C33 C34 1.367(5) .
C33 H3A 0.9500 .
C34 C35 1.380(5) .
C34 H24A 0.9500 .
C35 C36 1.393(4) .
C35 H27A 0.9500 .
C36 H22A 0.9500 .
C51 H29A 0.9800 .
C51 H29B 0.9800 .
C51 H29C 0.9800 .
C61 H35A 0.9800 .
C61 H35B 0.9800 .
C61 H35C 0.9800 .
C81 C86 1.388(4) .
C81 C82 1.390(4) .
C82 C83 1.392(4) .
C82 H5A 0.9500 .
C83 C84 1.371(5) .
C83 H28A 0.9500 .
C84 C85 1.380(5) .
C84 H25A 0.9500 .
C85 C86 1.388(4) .
C85 H21A 0.9500 .
C86 H12A 0.9500 .
C101 H26A 0.9800 .
C101 H26B 0.9800 .
C101 H26C 0.9800 .
C201 C202 1.362(4) .
C201 H7A 0.9500 .
C202 C203 1.405(3) .
C202 H23A 0.9500 .
C203 C202 1.405(3) 2_756
C204 H20A 0.9800 .
C204 H20B 0.9800 .
C204 H20C 0.9800 .
C301 C302 1.368(4) .
C301 H30A 0.9500 .
C302 C303 1.407(3) .
C302 H31A 0.9500 .
C303 C302 1.407(3) 2_756
C304 H34A 0.9800 .
C304 H34B 0.9800 .
C304 H34C 0.9800 .
C41 Cl21 1.48(2) .
C41 Cl22 1.91(2) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 Cl31 1.47(2) .
C42 Cl32 1.90(2) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C61 Cl41 1.686(18) .
C61 Cl42 1.80(2) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 Cl51 1.686(17) .
C62 Cl52 1.778(18) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
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 C9 93.28(18) 2_756 2_756
N2 Fe1 N1 C9 -173.43(19) . 2_756
N2 Fe1 N1 C9 -0.02(19) 2_756 2_756
N3 Fe1 N1 C9 93.28(18) . 2_756
N5 Fe1 N1 C9 -86.72(18) . 2_756
N1 Fe1 N1 C2 -71.78(18) 2_756 .
N2 Fe1 N1 C2 21.52(19) . .
N2 Fe1 N1 C2 -165.08(19) 2_756 .
N3 Fe1 N1 C2 -71.78(18) . .
N5 Fe1 N1 C2 108.22(18) . .
N1 Fe1 N2 C4 1.15(19) . .
N1 Fe1 N2 C4 175.77(19) 2_756 .
N2 Fe1 N2 C4 -91.54(18) 2_756 .
N3 Fe1 N2 C4 88.46(18) . .
N5 Fe1 N2 C4 -91.54(18) . .
N1 Fe1 N2 C7 163.33(18) . .
N1 Fe1 N2 C7 -22.05(18) 2_756 .
N2 Fe1 N2 C7 70.63(17) 2_756 .
N3 Fe1 N2 C7 -109.36(17) . .
N5 Fe1 N2 C7 70.64(17) . .
N1 Fe1 N3 C201 91.05(14) . 2_756
N1 Fe1 N3 C201 -88.95(14) 2_756 2_756
N2 Fe1 N3 C201 1.08(14) . 2_756
N2 Fe1 N3 C201 -178.92(14) 2_756 2_756
N5 Fe1 N3 C201 -132(100) . 2_756
N1 Fe1 N3 C201 -88.95(14) . .
N1 Fe1 N3 C201 91.05(14) 2_756 .
N2 Fe1 N3 C201 -178.92(14) . .
N2 Fe1 N3 C201 1.08(14) 2_756 .
N5 Fe1 N3 C201 48(100) . .
N1 Fe1 N5 C301 -12.49(14) . 2_756
N1 Fe1 N5 C301 167.51(14) 2_756 2_756
N2 Fe1 N5 C301 77.49(14) . 2_756
N2 Fe1 N5 C301 -102.51(14) 2_756 2_756
N3 Fe1 N5 C301 -150(100) . 2_756
N1 Fe1 N5 C301 167.51(14) . .
N1 Fe1 N5 C301 -12.49(14) 2_756 .
N2 Fe1 N5 C301 -102.51(14) . .
N2 Fe1 N5 C301 77.49(14) 2_756 .
N3 Fe1 N5 C301 30(100) . .
C9 N1 C2 C3 164.4(2) 2_756 .
Fe1 N1 C2 C3 -28.1(3) . .
C9 N1 C2 C1 -6.1(3) 2_756 .
Fe1 N1 C2 C1 161.41(16) . .
C10 C1 C2 N1 6.1(3) 2_756 .
C11 C1 C2 N1 -172.0(2) . .
C10 C1 C2 C3 -163.9(2) 2_756 .
C11 C1 C2 C3 18.0(4) . .
N1 C2 C3 C4 6.1(4) . .
C1 C2 C3 C4 174.9(2) . .
N1 C2 C3 C31 -170.3(2) . .
C1 C2 C3 C31 -1.6(4) . .
C7 N2 C4 C3 175.4(2) . .
Fe1 N2 C4 C3 -19.8(3) . .
C7 N2 C4 C5 -3.7(2) . .
Fe1 N2 C4 C5 161.09(16) . .
C2 C3 C4 N2 18.8(4) . .
C31 C3 C4 N2 -164.7(2) . .
C2 C3 C4 C5 -162.2(2) . .
C31 C3 C4 C5 14.3(4) . .
N2 C4 C5 C6 0.1(3) . .
C3 C4 C5 C6 -179.0(2) . .
N2 C4 C5 C51 -177.4(3) . .
C3 C4 C5 C51 3.5(4) . .
C4 C5 C6 C7 3.4(3) . .
C51 C5 C6 C7 -178.9(2) . .
C4 C5 C6 C61 -173.9(2) . .
C51 C5 C6 C61 3.8(4) . .
C4 N2 C7 C8 -166.1(2) . .
Fe1 N2 C7 C8 28.8(3) . .
C4 N2 C7 C6 5.9(2) . .
Fe1 N2 C7 C6 -159.23(15) . .
C5 C6 C7 N2 -5.9(3) . .
C61 C6 C7 N2 171.2(2) . .
C5 C6 C7 C8 165.8(2) . .
C61 C6 C7 C8 -17.1(4) . .
N2 C7 C8 C9 -7.2(4) . .
C6 C7 C8 C9 -177.8(2) . .
N2 C7 C8 C81 172.6(2) . .
C6 C7 C8 C81 1.9(4) . .
C7 C8 C9 N1 -17.4(4) . 2_756
C81 C8 C9 N1 162.8(2) . 2_756
C7 C8 C9 C10 164.4(2) . .
C81 C8 C9 C10 -15.4(3) . .
N1 C9 C10 C1 -0.3(3) 2_756 2_756
C8 C9 C10 C1 178.1(2) . 2_756
N1 C9 C10 C101 178.0(2) 2_756 .
C8 C9 C10 C101 -3.6(4) . .
C2 C3 C31 C32 71.6(3) . .
C4 C3 C31 C32 -105.1(3) . .
C2 C3 C31 C36 -110.2(3) . .
C4 C3 C31 C36 73.1(3) . .
C36 C31 C32 C33 -0.4(4) . .
C3 C31 C32 C33 177.8(3) . .
C31 C32 C33 C34 -0.5(5) . .
C32 C33 C34 C35 0.8(5) . .
C33 C34 C35 C36 -0.2(5) . .
C32 C31 C36 C35 1.0(4) . .
C3 C31 C36 C35 -177.2(3) . .
C34 C35 C36 C31 -0.7(5) . .
C9 C8 C81 C86 -71.0(3) . .
C7 C8 C81 C86 109.2(3) . .
C9 C8 C81 C82 108.4(3) . .
C7 C8 C81 C82 -71.4(3) . .
C86 C81 C82 C83 -0.3(4) . .
C8 C81 C82 C83 -179.7(2) . .
C81 C82 C83 C84 -0.3(5) . .
C82 C83 C84 C85 0.7(5) . .
C83 C84 C85 C86 -0.4(5) . .
C84 C85 C86 C81 -0.2(5) . .
C82 C81 C86 C85 0.6(4) . .
C8 C81 C86 C85 180.0(2) . .
C201 N3 C201 C202 0.55(19) 2_756 .
Fe1 N3 C201 C202 -179.45(19) . .
N3 C201 C202 C203 -1.1(4) . .
C204 N4 C203 C202 178.3(2) . .
C204 N4 C203 C202 -1.7(2) 2_756 .
C204 N4 C203 C202 -1.7(2) . 2_756
C204 N4 C203 C202 178.3(2) 2_756 2_756
C201 C202 C203 N4 -179.49(18) . .
C201 C202 C203 C202 0.51(18) . 2_756
C301 N5 C301 C302 -0.90(19) 2_756 .
Fe1 N5 C301 C302 179.10(19) . .
N5 C301 C302 C303 1.8(4) . .
C304 N6 C303 C302 -178.5(2) 2_756 .
C304 N6 C303 C302 1.5(2) . .
C304 N6 C303 C302 1.5(2) 2_756 2_756
C304 N6 C303 C302 -178.5(2) . 2_756
C301 C302 C303 N6 179.17(18) . .
C301 C302 C303 C302 -0.83(18) . 2_756
