#------------------------------------------------------------------------------
#$Date: 2019-11-26 01:47:39 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242314 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/23/4132330.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_4132330
loop_
_publ_author_name
'Bhunia, Sarmistha'
'Rana, Atanu'
'Roy, Pronay'
'Martin, Daniel J.'
'Pegis, Michael L.'
'Roy, Bijan'
'Dey, Abhishek'
_publ_section_title
;
 Rational Design of Mononuclear Iron Porphyrins for Facile and Selective
 4e⁻/4H⁺ O₂ Reduction: Activation of O-O
 Bond by 2nd Sphere Hydrogen Bonding.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9444
_journal_page_last               9457
_journal_paper_doi               10.1021/jacs.8b02983
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C94 H68 Fe2 N12 O2, 3(C4 O), O, 2(C)'
_chemical_formula_sum            'C108 H68 Fe2 N12 O6'
_chemical_formula_weight         1741.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 111.405(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.382(17)
_cell_length_b                   11.340(10)
_cell_length_c                   23.79(2)
_cell_measurement_reflns_used    889
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      13.21
_cell_measurement_theta_min      2.37
_cell_volume                     4617(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.4315
_diffrn_reflns_av_unetI/netI     0.6375
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            62807
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.933
_diffrn_reflns_theta_min         1.749
_exptl_absorpt_coefficient_mu    0.377
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       'needle shaped'
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.734
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.734
_refine_ls_R_factor_all          0.3820
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.068
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1050P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.2829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1852
_reflns_number_total             10496
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b02983_si_004.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               4132330
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.9294(5) 0.3722(8) 0.2027(4) 0.054(2) Uani 1 1 d . . .
C2 C 0.8842(6) 0.4500(8) 0.2250(4) 0.069(3) Uani 1 1 d . . .
H2 H 0.866758 0.524899 0.210360 0.082 Uiso 1 1 calc R U .
C3 C 0.8717(5) 0.3954(8) 0.2706(4) 0.062(3) Uani 1 1 d . . .
H3 H 0.844046 0.424570 0.293377 0.075 Uiso 1 1 calc R U .
C4 C 0.9096(6) 0.2828(8) 0.2772(5) 0.060(3) Uani 1 1 d . . .
C5 C 0.9119(5) 0.2012(8) 0.3219(4) 0.056(3) Uani 1 1 d . . .
C6 C 0.9501(6) 0.0918(8) 0.3305(4) 0.062(3) Uani 1 1 d . . .
C7 C 0.9565(6) 0.0101(9) 0.3780(4) 0.078(3) Uani 1 1 d . . .
H7 H 0.935187 0.019071 0.407729 0.094 Uiso 1 1 calc R U .
C8 C 0.9989(6) -0.0813(9) 0.3718(4) 0.077(3) Uani 1 1 d . . .
H8 H 1.012946 -0.147637 0.396467 0.092 Uiso 1 1 calc R U .
C9 C 1.0185(6) -0.0575(9) 0.3200(4) 0.062(3) Uani 1 1 d . . .
C10 C 1.0660(6) -0.1279(8) 0.3017(4) 0.062(3) Uani 1 1 d . . .
C11 C 1.0872(5) -0.1029(8) 0.2513(4) 0.056(3) Uani 1 1 d . . .
C12 C 1.1369(6) -0.1766(8) 0.2329(4) 0.073(3) Uani 1 1 d . . .
H12 H 1.159695 -0.246780 0.251070 0.088 Uiso 1 1 calc R U .
C13 C 1.1449(5) -0.1258(9) 0.1840(4) 0.070(3) Uani 1 1 d . . .
H13 H 1.173325 -0.155135 0.161837 0.084 Uiso 1 1 calc R U .
C14 C 1.1011(5) -0.0185(8) 0.1730(4) 0.054(3) Uani 1 1 d . . .
C15 C 1.0946(5) 0.0595(8) 0.1263(4) 0.050(2) Uani 1 1 d . . .
C16 C 1.0549(5) 0.1663(8) 0.1181(4) 0.051(2) Uani 1 1 d . . .
C17 C 1.0513(5) 0.2485(9) 0.0727(4) 0.060(3) Uani 1 1 d . . .
H17 H 1.072325 0.238656 0.042939 0.072 Uiso 1 1 calc R U .
C18 C 1.0129(5) 0.3417(8) 0.0799(4) 0.065(3) Uani 1 1 d . . .
H18 H 1.002630 0.409772 0.056511 0.078 Uiso 1 1 calc R U .
C19 C 0.9896(5) 0.3191(8) 0.1307(4) 0.047(2) Uani 1 1 d . . .
C21 C 0.9495(5) 0.3952(8) 0.1537(4) 0.054(2) Uani 1 1 d . . .
C22 C 0.9277(6) 0.5141(8) 0.1240(4) 0.057(3) Uani 1 1 d . . .
C23 C 0.9661(6) 0.6146(10) 0.1487(4) 0.081(3) Uani 1 1 d . . .
H23 H 1.007169 0.611208 0.185852 0.097 Uiso 1 1 calc R U .
C24 C 0.9450(8) 0.7235(9) 0.1195(6) 0.096(4) Uani 1 1 d . . .
H24 H 0.973053 0.790338 0.137573 0.116 Uiso 1 1 calc R U .
C25 C 0.8872(8) 0.7343(11) 0.0677(6) 0.089(4) Uani 1 1 d . . .
H25 H 0.873395 0.807158 0.048765 0.107 Uiso 1 1 calc R U .
C26 C 0.8489(8) 0.6360(12) 0.0431(5) 0.125(5) Uani 1 1 d . . .
H26 H 0.807546 0.641494 0.006216 0.150 Uiso 1 1 calc R U .
C27 C 0.8678(7) 0.5249(10) 0.0703(5) 0.108(4) Uani 1 1 d . . .
H27 H 0.839408 0.458728 0.051444 0.129 Uiso 1 1 calc R U .
C28 C 0.8739(7) 0.2349(8) 0.3661(5) 0.062(3) Uani 1 1 d . . .
C29 C 0.9204(7) 0.2704(10) 0.4242(5) 0.106(4) Uani 1 1 d . . .
H29 H 0.974331 0.276786 0.435562 0.128 Uiso 1 1 calc R U .
C30 C 0.8838(10) 0.2963(12) 0.4650(5) 0.131(5) Uani 1 1 d . . .
H30 H 0.914164 0.319143 0.504103 0.157 Uiso 1 1 calc R U .
C31 C 0.8036(9) 0.2887(11) 0.4485(6) 0.100(4) Uani 1 1 d . . .
H31 H 0.780173 0.306332 0.476209 0.120 Uiso 1 1 calc R U .
C32 C 0.7601(7) 0.2557(10) 0.3921(6) 0.091(4) Uani 1 1 d . . .
H32 H 0.705952 0.252679 0.380219 0.110 Uiso 1 1 calc R U .
C33 C 0.7948(8) 0.2262(8) 0.3519(5) 0.082(3) Uani 1 1 d . . .
H33 H 0.763598 0.199398 0.313796 0.098 Uiso 1 1 calc R U .
C34 C 1.0960(8) -0.2436(9) 0.3345(5) 0.070(3) Uani 1 1 d . . .
C35 C 1.0429(7) -0.3368(10) 0.3284(5) 0.089(4) Uani 1 1 d . . .
H35 H 0.990622 -0.328779 0.303645 0.107 Uiso 1 1 calc R U .
C36 C 1.0699(10) -0.4401(13) 0.3597(7) 0.116(5) Uani 1 1 d . . .
H36 H 1.035301 -0.502519 0.354884 0.139 Uiso 1 1 calc R U .
C37 C 1.1440(13) -0.4533(13) 0.3966(7) 0.128(7) Uani 1 1 d . . .
H37 H 1.159825 -0.523542 0.417702 0.153 Uiso 1 1 calc R U .
C38 C 1.1970(8) -0.3645(13) 0.4036(5) 0.109(5) Uani 1 1 d . . .
H38 H 1.248966 -0.374943 0.428567 0.131 Uiso 1 1 calc R U .
C39 C 1.1719(8) -0.2561(10) 0.3725(5) 0.084(3) Uani 1 1 d . . .
H39 H 1.206991 -0.194203 0.377942 0.100 Uiso 1 1 calc R U .
C40 C 1.1343(6) 0.0254(8) 0.0837(4) 0.054(2) Uani 1 1 d . . .
C41 C 1.1022(6) -0.0626(8) 0.0401(4) 0.067(3) Uani 1 1 d . . .
H41 H 1.055653 -0.098772 0.037381 0.080 Uiso 1 1 calc R U .
C42 C 1.1392(7) -0.0967(9) 0.0006(4) 0.078(3) Uani 1 1 d . . .
H42 H 1.117690 -0.154798 -0.028336 0.094 Uiso 1 1 calc R U .
C43 C 1.2072(6) -0.0428(9) 0.0056(4) 0.064(3) Uani 1 1 d . . .
H43 H 1.232013 -0.064878 -0.020523 0.077 Uiso 1 1 calc R U .
C44 C 1.2404(6) 0.0425(8) 0.0475(4) 0.065(3) Uani 1 1 d . . .
H44 H 1.287630 0.076072 0.049910 0.078 Uiso 1 1 calc R U .
C45 C 1.2043(6) 0.0799(8) 0.0868(4) 0.056(3) Uani 1 1 d . . .
Fe1 Fe 1.00082(8) 0.12771(10) 0.22336(5) 0.0498(4) Uani 1 1 d . . .
N1 N 0.9440(4) 0.2682(6) 0.2351(3) 0.052(2) Uani 1 1 d . . .
N2 N 1.0176(4) 0.2090(6) 0.1536(3) 0.0447(18) Uani 1 1 d . . .
N3 N 1.0662(4) -0.0052(6) 0.2154(3) 0.0484(19) Uani 1 1 d . . .
N4 N 0.9887(4) 0.0492(6) 0.2948(3) 0.053(2) Uani 1 1 d . . .
O1A O 0.8601(4) 0.0075(6) 0.1456(3) 0.095(3) Uani 1 1 d . . .
C47 C 1.3756(6) 0.2160(8) 0.1548(4) 0.070(3) Uani 1 1 d . . .
H10A H 1.385358 0.141623 0.138753 0.085 Uiso 1 1 calc R U .
H10B H 1.409112 0.275088 0.147313 0.085 Uiso 1 1 calc R U .
N5 N 1.2366(4) 0.1679(7) 0.1284(3) 0.064(2) Uani 1 1 d . . .
H5 H 1.223161 0.173014 0.159325 0.077 Uiso 1 1 calc R U .
C46 C 1.2914(5) 0.2507(8) 0.1222(4) 0.061(3) Uani 1 1 d . . .
H10C H 1.282400 0.326436 0.137476 0.073 Uiso 1 1 calc R U .
H10D H 1.282226 0.260276 0.079648 0.073 Uiso 1 1 calc R U .
C3W C 0.9143(6) 0.0552(8) 0.1745(4) 0.057(3) Uani 1 1 d . . .
O2A O 0.8313(11) 0.742(3) 0.3955(8) 0.60(2) Uiso 1 1 d G . .
C54 C 0.7973(15) 0.737(2) 0.2460(13) 0.320(13) Uiso 1 1 d . . .
C48 C 0.8574(14) 0.624(3) 0.4077(13) 0.382(16) Uiso 1 1 d G . .
C49 C 0.8818(11) 0.6052(17) 0.4709(15) 0.373(15) Uiso 1 1 d G . .
C50 C 0.8707(11) 0.712(3) 0.4978(6) 0.243(9) Uiso 1 1 d G . .
C51 C 0.8396(11) 0.7969(13) 0.4511(15) 0.334(13) Uiso 1 1 d G . .
O4A O 0.750000 0.877(4) 0.250000 0.51(2) Uiso 1 2 d S . P
O3A O 1.250000 0.3494(11) 0.250000 0.153(5) Uiso 1 2 d S . P
C52 C 1.1838(9) 0.4228(14) 0.2104(7) 0.166(6) Uiso 1 1 d . . .
C53 C 1.2222(14) 0.5317(18) 0.2182(9) 0.270(11) Uiso 1 1 d . . .
N6 N 1.1040(4) 0.2041(6) 0.2792(3) 0.061(2) Uani 1 1 d . . .
H6C H 1.142661 0.163751 0.274005 0.073 Uiso 1 1 calc R U .
H6D H 1.105380 0.276291 0.264944 0.073 Uiso 1 1 calc R U .
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'
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'
O O 0.0106 0.0060 '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'
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
C21 C1 N1 125.4(9) . .
C21 C1 C2 124.6(9) . .
N1 C1 C2 109.9(8) . .
C3 C2 C1 107.9(8) . .
C2 C3 C4 106.3(8) . .
N1 C4 C5 125.4(9) . .
N1 C4 C3 111.2(8) . .
C5 C4 C3 123.5(9) . .
C4 C5 C6 124.8(9) . .
C4 C5 C28 117.9(8) . .
C6 C5 C28 117.2(9) . .
N4 C6 C5 124.3(9) . .
N4 C6 C7 110.3(8) . .
C5 C6 C7 125.4(10) . .
C8 C7 C6 107.3(9) . .
C7 C8 C9 106.8(9) . .
C10 C9 N4 125.1(9) . .
C10 C9 C8 123.7(9) . .
N4 C9 C8 111.0(9) . .
C9 C10 C11 123.9(9) . .
C9 C10 C34 119.6(9) . .
C11 C10 C34 116.4(9) . .
N3 C11 C12 110.7(8) . .
N3 C11 C10 126.0(9) . .
C12 C11 C10 123.3(9) . .
C13 C12 C11 107.3(9) . .
C12 C13 C14 106.8(9) . .
N3 C14 C15 125.8(8) . .
N3 C14 C13 109.8(8) . .
C15 C14 C13 124.5(9) . .
C16 C15 C14 123.6(8) . .
C16 C15 C40 119.2(8) . .
C14 C15 C40 117.1(8) . .
N2 C16 C15 125.5(8) . .
N2 C16 C17 110.4(8) . .
C15 C16 C17 124.1(9) . .
C18 C17 C16 108.1(9) . .
C17 C18 C19 107.6(8) . .
C21 C19 N2 125.9(8) . .
C21 C19 C18 126.0(9) . .
N2 C19 C18 108.0(8) . .
C19 C21 C1 124.7(8) . .
C19 C21 C22 117.8(8) . .
C1 C21 C22 117.4(9) . .
C23 C22 C27 116.6(9) . .
C23 C22 C21 122.8(9) . .
C27 C22 C21 120.5(9) . .
C22 C23 C24 121.3(10) . .
C25 C24 C23 122.3(12) . .
C24 C25 C26 116.8(12) . .
C25 C26 C27 123.2(11) . .
C22 C27 C26 119.7(11) . .
C33 C28 C29 118.4(10) . .
C33 C28 C5 122.1(10) . .
C29 C28 C5 119.4(10) . .
C28 C29 C30 118.2(12) . .
C31 C30 C29 121.6(13) . .
C32 C31 C30 119.0(13) . .
C31 C32 C33 120.5(12) . .
C28 C33 C32 122.3(11) . .
C39 C34 C35 119.5(10) . .
C39 C34 C10 121.3(11) . .
C35 C34 C10 119.0(11) . .
C36 C35 C34 118.8(12) . .
C37 C36 C35 122.0(16) . .
C36 C37 C38 120.6(16) . .
C37 C38 C39 119.4(14) . .
C34 C39 C38 119.6(12) . .
C45 C40 C41 118.8(9) . .
C45 C40 C15 120.8(9) . .
C41 C40 C15 120.3(9) . .
C42 C41 C40 121.0(9) . .
C43 C42 C41 118.3(10) . .
C44 C43 C42 122.5(10) . .
C43 C44 C45 120.6(10) . .
N5 C45 C44 121.0(10) . .
N5 C45 C40 120.2(9) . .
C44 C45 C40 118.7(9) . .
C3W Fe1 N1 94.1(4) . .
C3W Fe1 N3 90.8(4) . .
N1 Fe1 N3 175.0(3) . .
C3W Fe1 N4 90.0(4) . .
N1 Fe1 N4 90.6(3) . .
N3 Fe1 N4 90.1(3) . .
C3W Fe1 N2 92.4(3) . .
N1 Fe1 N2 89.7(3) . .
N3 Fe1 N2 89.4(3) . .
N4 Fe1 N2 177.6(3) . .
C3W Fe1 N6 177.0(4) . .
N1 Fe1 N6 88.9(3) . .
N3 Fe1 N6 86.2(3) . .
N4 Fe1 N6 90.1(3) . .
N2 Fe1 N6 87.5(3) . .
C4 N1 C1 104.8(7) . .
C4 N1 Fe1 127.3(6) . .
C1 N1 Fe1 127.9(6) . .
C16 N2 C19 105.9(7) . .
C16 N2 Fe1 127.8(6) . .
C19 N2 Fe1 126.2(6) . .
C11 N3 C14 105.4(7) . .
C11 N3 Fe1 127.0(6) . .
C14 N3 Fe1 127.6(6) . .
C9 N4 C6 104.6(8) . .
C9 N4 Fe1 127.9(7) . .
C6 N4 Fe1 127.5(6) . .
N6 C47 C46 112.6(8) 2_755 .
C45 N5 C46 122.6(8) . .
N5 C46 C47 114.0(7) . .
O1A C3W Fe1 177.4(9) . .
C48 O2A C51 108.0 . .
C54 C54 O4A 60.3(9) 2_655 .
C49 C48 O2A 108.0 . .
C48 C49 C50 108.0 . .
C51 C50 C49 108.0 . .
C50 C51 O2A 108.0 . .
C54 O4A C54 59.5(19) 2_655 .
C52 O3A C52 112.2(16) . 2_755
C53 C52 O3A 98.7(15) . .
C52 C53 C53 105.1(15) . 2_755
C47 N6 Fe1 122.5(6) 2_755 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C21 1.372(11) .
C1 N1 1.380(10) .
C1 C2 1.439(11) .
C2 C3 1.338(10) .
C3 C4 1.434(11) .
C4 N1 1.376(10) .
C4 C5 1.400(11) .
C5 C6 1.402(11) .
C5 C28 1.508(12) .
C6 N4 1.379(10) .
C6 C7 1.433(11) .
C7 C8 1.337(11) .
C8 C9 1.431(11) .
C9 C10 1.365(11) .
C9 N4 1.373(10) .
C10 C11 1.420(11) .
C10 C34 1.524(12) .
C11 N3 1.364(10) .
C11 C12 1.419(11) .
C12 C13 1.352(11) .
C13 C14 1.429(11) .
C14 N3 1.388(10) .
C14 C15 1.391(11) .
C15 C16 1.391(11) .
C15 C40 1.501(11) .
C16 N2 1.358(9) .
C16 C17 1.409(11) .
C17 C18 1.315(10) .
C18 C19 1.444(11) .
C19 C21 1.372(11) .
C19 N2 1.384(9) .
C21 C22 1.506(11) .
C22 C23 1.356(12) .
C22 C27 1.355(12) .
C23 C24 1.400(13) .
C24 C25 1.307(13) .
C25 C26 1.334(14) .
C26 C27 1.401(13) .
C28 C33 1.372(13) .
C28 C29 1.394(13) .
C29 C30 1.399(14) .
C30 C31 1.384(15) .
C31 C32 1.341(13) .
C32 C33 1.371(12) .
C34 C39 1.365(13) .
C34 C35 1.410(13) .
C35 C36 1.380(15) .
C36 C37 1.332(17) .
C37 C38 1.368(17) .
C38 C39 1.422(13) .
C40 C45 1.405(11) .
C40 C41 1.405(11) .
C41 C42 1.400(11) .
C42 C43 1.357(12) .
C43 C44 1.363(11) .
C44 C45 1.395(11) .
C45 N5 1.378(10) .
Fe1 C3W 1.791(11) .
Fe1 N1 1.979(7) .
Fe1 N3 1.979(7) .
Fe1 N4 2.001(7) .
Fe1 N2 2.017(7) .
Fe1 N6 2.067(7) .
O1A C3W 1.122(9) .
C47 N6 1.481(9) 2_755
C47 C46 1.508(11) .
N5 C46 1.423(9) .
O2A C48 1.4200 .
O2A C51 1.4200 .
C54 C54 1.82(5) 2_655
C54 O4A 1.83(3) .
C48 C49 1.4200 .
C49 C50 1.4200 .
C50 C51 1.4200 .
O3A C52 1.492(15) .
O3A C52 1.492(15) 2_755
C52 C53 1.40(2) .
C53 C53 1.48(4) 2_755
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
C21 C1 C2 C3 175.9(8) . .
N1 C1 C2 C3 0.5(11) . .
C1 C2 C3 C4 0.3(11) . .
C2 C3 C4 N1 -0.9(11) . .
C2 C3 C4 C5 177.7(9) . .
N1 C4 C5 C6 0.0(15) . .
C3 C4 C5 C6 -178.4(9) . .
N1 C4 C5 C28 177.2(9) . .
C3 C4 C5 C28 -1.2(14) . .
C4 C5 C6 N4 -1.6(15) . .
C28 C5 C6 N4 -178.8(9) . .
C4 C5 C6 C7 176.5(9) . .
C28 C5 C6 C7 -0.7(14) . .
N4 C6 C7 C8 0.3(12) . .
C5 C6 C7 C8 -178.1(9) . .
C6 C7 C8 C9 -0.5(12) . .
C7 C8 C9 C10 175.5(9) . .
C7 C8 C9 N4 0.6(12) . .
N4 C9 C10 C11 -4.0(16) . .
C8 C9 C10 C11 -178.3(9) . .
N4 C9 C10 C34 179.0(9) . .
C8 C9 C10 C34 4.8(15) . .
C9 C10 C11 N3 2.4(15) . .
C34 C10 C11 N3 179.4(9) . .
C9 C10 C11 C12 179.8(9) . .
C34 C10 C11 C12 -3.2(14) . .
N3 C11 C12 C13 -1.8(11) . .
C10 C11 C12 C13 -179.5(8) . .
C11 C12 C13 C14 1.3(11) . .
C12 C13 C14 N3 -0.4(10) . .
C12 C13 C14 C15 -179.9(9) . .
N3 C14 C15 C16 3.8(14) . .
C13 C14 C15 C16 -176.8(8) . .
N3 C14 C15 C40 -177.3(8) . .
C13 C14 C15 C40 2.1(13) . .
C14 C15 C16 N2 0.0(14) . .
C40 C15 C16 N2 -178.9(8) . .
C14 C15 C16 C17 176.7(8) . .
C40 C15 C16 C17 -2.2(13) . .
N2 C16 C17 C18 0.5(11) . .
C15 C16 C17 C18 -176.7(8) . .
C16 C17 C18 C19 -1.0(11) . .
C17 C18 C19 C21 178.9(9) . .
C17 C18 C19 N2 1.1(10) . .
N2 C19 C21 C1 -1.4(15) . .
C18 C19 C21 C1 -178.8(8) . .
N2 C19 C21 C22 176.8(8) . .
C18 C19 C21 C22 -0.6(14) . .
N1 C1 C21 C19 -2.3(14) . .
C2 C1 C21 C19 -177.1(8) . .
N1 C1 C21 C22 179.5(8) . .
C2 C1 C21 C22 4.7(14) . .
C19 C21 C22 C23 -103.9(11) . .
C1 C21 C22 C23 74.5(12) . .
C19 C21 C22 C27 75.9(13) . .
C1 C21 C22 C27 -105.8(11) . .
C27 C22 C23 C24 -0.7(15) . .
C21 C22 C23 C24 179.0(9) . .
C22 C23 C24 C25 0.8(18) . .
C23 C24 C25 C26 0(2) . .
C24 C25 C26 C27 0(2) . .
C23 C22 C27 C26 0.3(17) . .
C21 C22 C27 C26 -179.4(11) . .
C25 C26 C27 C22 0(2) . .
C4 C5 C28 C33 80.5(12) . .
C6 C5 C28 C33 -102.1(11) . .
C4 C5 C28 C29 -102.8(11) . .
C6 C5 C28 C29 74.6(12) . .
C33 C28 C29 C30 -0.5(16) . .
C5 C28 C29 C30 -177.3(10) . .
C28 C29 C30 C31 -1(2) . .
C29 C30 C31 C32 0(2) . .
C30 C31 C32 C33 2(2) . .
C29 C28 C33 C32 2.6(16) . .
C5 C28 C33 C32 179.3(9) . .
C31 C32 C33 C28 -3.5(17) . .
C9 C10 C34 C39 -106.6(11) . .
C11 C10 C34 C39 76.3(12) . .
C9 C10 C34 C35 69.4(13) . .
C11 C10 C34 C35 -107.8(10) . .
C39 C34 C35 C36 -2.0(16) . .
C10 C34 C35 C36 -178.0(10) . .
C34 C35 C36 C37 2(2) . .
C35 C36 C37 C38 -2(2) . .
C36 C37 C38 C39 2(2) . .
C35 C34 C39 C38 2.2(15) . .
C10 C34 C39 C38 178.1(9) . .
C37 C38 C39 C34 -2.1(17) . .
C16 C15 C40 C45 74.3(11) . .
C14 C15 C40 C45 -104.7(10) . .
C16 C15 C40 C41 -106.2(10) . .
C14 C15 C40 C41 74.8(11) . .
C45 C40 C41 C42 0.6(13) . .
C15 C40 C41 C42 -179.0(9) . .
C40 C41 C42 C43 0.2(14) . .
C41 C42 C43 C44 0.1(15) . .
C42 C43 C44 C45 -1.3(14) . .
C43 C44 C45 N5 -178.6(8) . .
C43 C44 C45 C40 2.0(13) . .
C41 C40 C45 N5 178.9(7) . .
C15 C40 C45 N5 -1.6(12) . .
C41 C40 C45 C44 -1.7(12) . .
C15 C40 C45 C44 177.9(8) . .
C5 C4 N1 C1 -177.4(9) . .
C3 C4 N1 C1 1.2(10) . .
C5 C4 N1 Fe1 3.3(13) . .
C3 C4 N1 Fe1 -178.2(6) . .
C21 C1 N1 C4 -176.4(9) . .
C2 C1 N1 C4 -1.0(9) . .
C21 C1 N1 Fe1 2.9(12) . .
C2 C1 N1 Fe1 178.3(6) . .
C15 C16 N2 C19 177.3(8) . .
C17 C16 N2 C19 0.2(9) . .
C15 C16 N2 Fe1 -5.3(12) . .
C17 C16 N2 Fe1 177.6(5) . .
C21 C19 N2 C16 -178.5(8) . .
C18 C19 N2 C16 -0.8(9) . .
C21 C19 N2 Fe1 4.0(12) . .
C18 C19 N2 Fe1 -178.2(5) . .
C12 C11 N3 C14 1.5(10) . .
C10 C11 N3 C14 179.2(8) . .
C12 C11 N3 Fe1 -177.8(6) . .
C10 C11 N3 Fe1 -0.1(13) . .
C15 C14 N3 C11 178.8(8) . .
C13 C14 N3 C11 -0.7(9) . .
C15 C14 N3 Fe1 -1.9(13) . .
C13 C14 N3 Fe1 178.6(6) . .
C10 C9 N4 C6 -175.3(9) . .
C8 C9 N4 C6 -0.4(10) . .
C10 C9 N4 Fe1 3.3(14) . .
C8 C9 N4 Fe1 178.2(6) . .
C5 C6 N4 C9 178.4(9) . .
C7 C6 N4 C9 0.1(10) . .
C5 C6 N4 Fe1 -0.2(13) . .
C7 C6 N4 Fe1 -178.5(6) . .
C44 C45 N5 C46 20.9(12) . .
C40 C45 N5 C46 -159.7(8) . .
C45 N5 C46 C47 -94.0(10) . .
N6 C47 C46 N5 -60.8(10) 2_755 .
C51 O2A C48 C49 0.0 . .
O2A C48 C49 C50 0.0 . .
C48 C49 C50 C51 0.0 . .
C49 C50 C51 O2A 0.0 . .
C48 O2A C51 C50 0.0 . .
C52 O3A C52 C53 13.8(11) 2_755 .
O3A C52 C53 C53 -35(3) . 2_755
