#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/74/2227442.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_2227442
loop_
_publ_author_name
'Cheng, Lin'
'Xu, Nan'
'Powell, Douglas R.'
'Richter-Addo, George B.'
_publ_section_title
;
 (Ethanolato)[2,3,7,8,12,13,17,18-octaethylporphyrinato(2{-})]iron(III)
;
_journal_coeditor_code           FK2027
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1458
_journal_paper_doi               10.1107/S1600536810041024
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe (C2 H5 O) (C36 H44 N4)]'
_chemical_formula_moiety         'C38 H49 Fe N4 O'
_chemical_formula_sum            'C38 H49 Fe N4 O'
_chemical_formula_weight         633.66
_chemical_name_systematic
;
(Ethanolato)[2,3,7,8,12,13,17,18-octaethylporphyrinato(2-)]iron(III)
;
_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                106.312(7)
_cell_angle_beta                 105.181(8)
_cell_angle_gamma                97.830(9)
_cell_formula_units_Z            2
_cell_length_a                   10.3918(13)
_cell_length_b                   10.4791(12)
_cell_length_c                   16.4765(18)
_cell_measurement_reflns_used    61
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      11.97
_cell_measurement_theta_min      2.72
_cell_volume                     1618.7(4)
_computing_cell_refinement       'XSCANS (Siemens, 1994)'
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'XSCANS (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Siemens P4'
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5868
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0.98
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.8721
_exptl_absorpt_correction_T_min  0.7944
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.692
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5540
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0452
_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)+(0.0580P)²+1.2400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                4779
_reflns_number_total             5540
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fk2027.cif
_cod_data_source_block           I
_cod_original_cell_volume        1618.7(3)
_cod_database_code               2227442
_cod_database_fobs_code          2227442
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 -0.00859(3) 0.13917(3) 0.25182(2) 0.01500(12) Uani d . 1 A .
O O1 0.10667(18) 0.11689(18) 0.34875(11) 0.0217(4) Uani d DU 1 . .
N N1 -0.1290(2) -0.0555(2) 0.17747(13) 0.0149(4) Uani d . 1 . .
N N2 -0.1726(2) 0.1803(2) 0.29610(14) 0.0165(4) Uani d . 1 . .
N N3 0.0484(2) 0.3473(2) 0.27482(14) 0.0178(4) Uani d . 1 . .
N N4 0.0965(2) 0.1113(2) 0.15905(13) 0.0172(4) Uani d . 1 . .
C C1 -0.0962(2) -0.1555(2) 0.11728(16) 0.0169(5) Uani d . 1 A .
C C2 -0.1904(3) -0.2852(3) 0.09367(16) 0.0184(5) Uani d . 1 . .
C C3 -0.2814(2) -0.2613(3) 0.13921(16) 0.0182(5) Uani d . 1 A .
C C4 -0.2412(2) -0.1181(2) 0.19182(16) 0.0160(5) Uani d . 1 A .
C C5 -0.3064(2) -0.0531(3) 0.24969(17) 0.0183(5) Uani d . 1 . .
H H5A -0.3810 -0.1086 0.2560 0.022 Uiso calc R 1 A .
C C6 -0.2739(2) 0.0847(3) 0.29919(16) 0.0176(5) Uani d . 1 A .
C C7 -0.3451(3) 0.1485(3) 0.35864(16) 0.0183(5) Uani d . 1 . .
C C8 -0.2871(2) 0.2847(3) 0.38977(16) 0.0183(5) Uani d . 1 A .
C C9 -0.1802(3) 0.3041(3) 0.35071(16) 0.0178(5) Uani d . 1 A .
C C10 -0.0958(3) 0.4286(3) 0.36501(17) 0.0193(5) Uani d . 1 . .
H H10A -0.1122 0.5074 0.4027 0.023 Uiso calc R 1 A .
C C11 0.0098(3) 0.4494(2) 0.32980(16) 0.0181(5) Uani d . 1 A .
C C12 0.0977(3) 0.5803(3) 0.34830(17) 0.0192(5) Uani d . 1 . .
C C13 0.1929(3) 0.5556(3) 0.30630(17) 0.0210(5) Uani d . 1 A .
C C14 0.1604(3) 0.4108(3) 0.25972(17) 0.0185(5) Uani d . 1 A .
C C15 0.2302(3) 0.3439(3) 0.20580(17) 0.0202(5) Uani d . 1 . .
H H15A 0.3072 0.3988 0.2015 0.024 Uiso calc R 1 A .
C C16 0.1999(2) 0.2062(3) 0.15776(16) 0.0178(5) Uani d . 1 A .
C C17 0.2702(3) 0.1423(3) 0.09768(16) 0.0186(5) Uani d . 1 . .
C C18 0.2061(3) 0.0077(3) 0.06180(16) 0.0187(5) Uani d . 1 A .
C C19 0.0986(2) -0.0115(3) 0.10084(16) 0.0171(5) Uani d . 1 A .
C C20 0.0103(3) -0.1341(3) 0.08288(16) 0.0189(5) Uani d . 1 . .
H H20A 0.0237 -0.2121 0.0427 0.023 Uiso calc R 1 A .
C C21 -0.1839(3) -0.4178(3) 0.03267(18) 0.0245(6) Uani d . 1 A .
H H21A -0.1475 -0.4008 -0.0141 0.029 Uiso calc R 1 . .
H H21B -0.2776 -0.4760 0.0030 0.029 Uiso calc R 1 . .
C C22 -0.0940(3) -0.4932(3) 0.0817(2) 0.0394(8) Uani d . 1 . .
H H22A -0.0937 -0.5801 0.0394 0.059 Uiso d R 1 A .
H H22B -0.1300 -0.5108 0.1279 0.059 Uiso d R 1 . .
H H22C -0.0003 -0.4373 0.1095 0.059 Uiso d R 1 . .
C C23 -0.4020(3) -0.3614(3) 0.13609(18) 0.0238(6) Uani d . 1 . .
H H23A -0.4249 -0.4420 0.0818 0.029 Uiso calc R 1 A .
H H23B -0.4818 -0.3186 0.1314 0.029 Uiso calc R 1 . .
C C24 -0.3786(3) -0.4091(3) 0.2169(2) 0.0325(7) Uani d . 1 A .
H H24A -0.4612 -0.4738 0.2104 0.049 Uiso d R 1 . .
H H24B -0.3582 -0.3303 0.2709 0.049 Uiso d R 1 . .
H H24C -0.3014 -0.4539 0.2212 0.049 Uiso d R 1 . .
C C25 -0.4630(3) 0.0755(3) 0.37693(18) 0.0238(6) Uani d . 1 A .
H H25A -0.4627 0.1247 0.4378 0.029 Uiso calc R 1 . .
H H25B -0.4510 -0.0174 0.3747 0.029 Uiso calc R 1 . .
C C26 -0.6005(3) 0.0646(3) 0.3107(2) 0.0316(7) Uani d . 1 . .
H H26A -0.6737 0.0135 0.3242 0.047 Uiso d R 1 A .
H H26B -0.6011 0.0170 0.2501 0.047 Uiso d R 1 . .
H H26C -0.6153 0.1563 0.3150 0.047 Uiso d R 1 . .
C C27 -0.3249(3) 0.3972(3) 0.45254(17) 0.0221(6) Uani d . 1 . .
H H27A -0.2403 0.4652 0.4929 0.027 Uiso calc R 1 A .
H H27B -0.3688 0.3583 0.4896 0.027 Uiso calc R 1 . .
C C28 -0.4215(3) 0.4691(3) 0.4049(2) 0.0322(7) Uani d . 1 A .
H H28A -0.4383 0.5441 0.4491 0.048 Uiso d R 1 . .
H H28B -0.5084 0.4039 0.3683 0.048 Uiso d R 1 . .
H H28C -0.3800 0.5056 0.3667 0.048 Uiso d R 1 . .
C C29 0.0843(3) 0.7159(3) 0.40301(18) 0.0243(6) Uani d . 1 A .
H H29A 0.1767 0.7762 0.4347 0.029 Uiso calc R 1 . .
H H29B 0.0424 0.7027 0.4484 0.029 Uiso calc R 1 . .
C C30 -0.0017(4) 0.7849(3) 0.3473(2) 0.0410(8) Uani d . 1 . .
H H30A -0.0097 0.8714 0.3861 0.061 Uiso d R 1 A .
H H30B -0.0930 0.7253 0.3152 0.061 Uiso d R 1 . .
H H30C 0.0419 0.8028 0.3043 0.061 Uiso d R 1 . .
C C31 0.3119(3) 0.6568(3) 0.30812(19) 0.0261(6) Uani d . 1 . .
H H31A 0.3939 0.6176 0.3164 0.031 Uiso calc R 1 A .
H H31B 0.3309 0.7402 0.3601 0.031 Uiso calc R 1 . .
C C32 0.2888(3) 0.6967(3) 0.2244(2) 0.0324(7) Uani d . 1 A .
H H32A 0.3703 0.7619 0.2299 0.049 Uiso d R 1 . .
H H32B 0.2098 0.7388 0.2168 0.049 Uiso d R 1 . .
H H32C 0.2713 0.6151 0.1725 0.049 Uiso d R 1 . .
C C33 0.3916(3) 0.2127(3) 0.08191(17) 0.0218(6) Uani d . 1 A .
H H33A 0.3837 0.3070 0.0854 0.026 Uiso calc R 1 . .
H H33B 0.3923 0.1644 0.0211 0.026 Uiso calc R 1 . .
C C34 0.5269(3) 0.2175(3) 0.14961(19) 0.0280(6) Uani d . 1 . .
H H34A 0.6031 0.2683 0.1385 0.042 Uiso d R 1 A .
H H34B 0.5383 0.1243 0.1435 0.042 Uiso d R 1 . .
H H34C 0.5258 0.2629 0.2101 0.042 Uiso d R 1 . .
C C35 0.2387(3) -0.1034(3) -0.00465(17) 0.0226(6) Uani d . 1 . .
H H35A 0.2826 -0.0629 -0.0410 0.027 Uiso calc R 1 A .
H H35B 0.1525 -0.1687 -0.0452 0.027 Uiso calc R 1 . .
C C36 0.3337(3) -0.1801(3) 0.04001(19) 0.0288(6) Uani d . 1 A .
H H36A 0.3506 -0.2526 -0.0057 0.043 Uiso d R 1 . .
H H36B 0.2908 -0.2204 0.0761 0.043 Uiso d R 1 . .
H H36C 0.4207 -0.1166 0.0783 0.043 Uiso d R 1 . .
C C37 0.1180(8) 0.1737(7) 0.4386(3) 0.0313(15) Uani d PDU 0.581(12) A 1
H H37A 0.0361 0.1321 0.4501 0.038 Uiso calc PR 0.581(12) A 1
H H37B 0.1241 0.2732 0.4539 0.038 Uiso calc PR 0.581(12) A 1
C C38 0.2486(12) 0.1468(16) 0.4969(9) 0.037(3) Uani d PDU 0.581(12) A 1
H H38A 0.2590 0.1891 0.5600 0.055 Uiso d PR 0.581(12) A 1
H H38B 0.3290 0.1860 0.4840 0.055 Uiso d PR 0.581(12) A 1
H H38C 0.2402 0.0482 0.4833 0.055 Uiso d PR 0.581(12) A 1
C C37' 0.1811(10) 0.2115(7) 0.4323(4) 0.0301(19) Uani d PDU 0.419(12) A 2
H H37C 0.1254 0.2757 0.4525 0.036 Uiso calc PR 0.419(12) A 2
H H37D 0.2649 0.2647 0.4292 0.036 Uiso calc PR 0.419(12) A 2
C C38' 0.2198(19) 0.132(2) 0.4987(13) 0.038(4) Uani d PDU 0.419(12) A 2
H H38D 0.2624 0.1973 0.5593 0.057 Uiso d PR 0.419(12) A 2
H H38E 0.2843 0.0778 0.4825 0.057 Uiso d PR 0.419(12) A 2
H H38F 0.1371 0.0719 0.4962 0.057 Uiso d PR 0.419(12) A 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Fe1 N2 . . 101.65(8) ?
O1 Fe1 N3 . . 103.00(8) ?
N2 Fe1 N3 . . 86.77(8) ?
O1 Fe1 N1 . . 104.41(8) ?
N2 Fe1 N1 . . 87.11(8) ?
N3 Fe1 N1 . . 152.58(8) ?
O1 Fe1 N4 . . 104.19(8) ?
N2 Fe1 N4 . . 154.16(8) ?
N3 Fe1 N4 . . 87.00(8) ?
N1 Fe1 N4 . . 86.97(8) ?
C37' O1 Fe1 . . 130.4(3) ?
C37 O1 Fe1 . . 128.6(3) ?
C4 N1 C1 . . 106.0(2) ?
C4 N1 Fe1 . . 126.34(16) ?
C1 N1 Fe1 . . 126.48(16) ?
C6 N2 C9 . . 105.7(2) ?
C6 N2 Fe1 . . 125.44(16) ?
C9 N2 Fe1 . . 126.34(16) ?
C11 N3 C14 . . 105.7(2) ?
C11 N3 Fe1 . . 126.62(16) ?
C14 N3 Fe1 . . 125.25(16) ?
C16 N4 C19 . . 106.0(2) ?
C16 N4 Fe1 . . 125.94(17) ?
C19 N4 Fe1 . . 126.59(16) ?
N1 C1 C20 . . 124.6(2) ?
N1 C1 C2 . . 110.2(2) ?
C20 C1 C2 . . 125.2(2) ?
C3 C2 C1 . . 106.6(2) ?
C3 C2 C21 . . 127.9(2) ?
C1 C2 C21 . . 125.5(2) ?
C2 C3 C4 . . 106.7(2) ?
C2 C3 C23 . . 127.8(2) ?
C4 C3 C23 . . 125.5(2) ?
N1 C4 C5 . . 124.6(2) ?
N1 C4 C3 . . 110.5(2) ?
C5 C4 C3 . . 124.8(2) ?
C6 C5 C4 . . 126.7(2) ?
C6 C5 H5A . . 116.7 ?
C4 C5 H5A . . 116.7 ?
N2 C6 C5 . . 124.5(2) ?
N2 C6 C7 . . 110.6(2) ?
C5 C6 C7 . . 124.9(2) ?
C8 C7 C6 . . 106.4(2) ?
C8 C7 C25 . . 128.4(2) ?
C6 C7 C25 . . 125.2(2) ?
C7 C8 C9 . . 107.1(2) ?
C7 C8 C27 . . 127.9(2) ?
C9 C8 C27 . . 124.9(2) ?
N2 C9 C10 . . 124.1(2) ?
N2 C9 C8 . . 110.2(2) ?
C10 C9 C8 . . 125.6(2) ?
C11 C10 C9 . . 126.7(2) ?
C11 C10 H10A . . 116.7 ?
C9 C10 H10A . . 116.7 ?
N3 C11 C10 . . 124.5(2) ?
N3 C11 C12 . . 110.5(2) ?
C10 C11 C12 . . 125.0(2) ?
C13 C12 C11 . . 106.6(2) ?
C13 C12 C29 . . 127.4(2) ?
C11 C12 C29 . . 126.0(2) ?
C12 C13 C14 . . 106.8(2) ?
C12 C13 C31 . . 127.8(2) ?
C14 C13 C31 . . 125.4(2) ?
N3 C14 C15 . . 124.4(2) ?
N3 C14 C13 . . 110.4(2) ?
C15 C14 C13 . . 125.2(2) ?
C16 C15 C14 . . 127.1(2) ?
C16 C15 H15A . . 116.5 ?
C14 C15 H15A . . 116.5 ?
N4 C16 C15 . . 124.4(2) ?
N4 C16 C17 . . 110.5(2) ?
C15 C16 C17 . . 125.1(2) ?
C18 C17 C16 . . 106.5(2) ?
C18 C17 C33 . . 127.9(2) ?
C16 C17 C33 . . 125.6(2) ?
C17 C18 C19 . . 107.0(2) ?
C17 C18 C35 . . 128.0(2) ?
C19 C18 C35 . . 125.0(2) ?
N4 C19 C20 . . 124.5(2) ?
N4 C19 C18 . . 110.0(2) ?
C20 C19 C18 . . 125.4(2) ?
C19 C20 C1 . . 126.9(2) ?
C19 C20 H20A . . 116.5 ?
C1 C20 H20A . . 116.5 ?
C2 C21 C22 . . 112.2(2) ?
C2 C21 H21A . . 109.2 ?
C22 C21 H21A . . 109.2 ?
C2 C21 H21B . . 109.2 ?
C22 C21 H21B . . 109.2 ?
H21A C21 H21B . . 107.9 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C3 C23 C24 . . 113.9(2) ?
C3 C23 H23A . . 108.8 ?
C24 C23 H23A . . 108.8 ?
C3 C23 H23B . . 108.8 ?
C24 C23 H23B . . 108.8 ?
H23A C23 H23B . . 107.7 ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C7 C25 C26 . . 112.7(2) ?
C7 C25 H25A . . 109.1 ?
C26 C25 H25A . . 109.1 ?
C7 C25 H25B . . 109.1 ?
C26 C25 H25B . . 109.1 ?
H25A C25 H25B . . 107.8 ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C8 C27 C28 . . 113.3(2) ?
C8 C27 H27A . . 108.9 ?
C28 C27 H27A . . 108.9 ?
C8 C27 H27B . . 108.9 ?
C28 C27 H27B . . 108.9 ?
H27A C27 H27B . . 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 ?
C12 C29 C30 . . 112.6(2) ?
C12 C29 H29A . . 109.1 ?
C30 C29 H29A . . 109.1 ?
C12 C29 H29B . . 109.1 ?
C30 C29 H29B . . 109.1 ?
H29A C29 H29B . . 107.8 ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C13 C31 C32 . . 113.9(2) ?
C13 C31 H31A . . 108.8 ?
C32 C31 H31A . . 108.8 ?
C13 C31 H31B . . 108.8 ?
C32 C31 H31B . . 108.8 ?
H31A C31 H31B . . 107.7 ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C17 C33 C34 . . 112.4(2) ?
C17 C33 H33A . . 109.1 ?
C34 C33 H33A . . 109.1 ?
C17 C33 H33B . . 109.1 ?
C34 C33 H33B . . 109.1 ?
H33A C33 H33B . . 107.9 ?
C33 C34 H34A . . 109.5 ?
C33 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C33 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C18 C35 C36 . . 112.3(2) ?
C18 C35 H35A . . 109.1 ?
C36 C35 H35A . . 109.1 ?
C18 C35 H35B . . 109.1 ?
C36 C35 H35B . . 109.1 ?
H35A C35 H35B . . 107.9 ?
C35 C36 H36A . . 109.5 ?
C35 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C35 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
O1 C37 C38 . . 109.0(7) ?
O1 C37 H37A . . 109.9 ?
C38 C37 H37A . . 109.9 ?
O1 C37 H37B . . 109.9 ?
C38 C37 H37B . . 109.9 ?
H37A C37 H37B . . 108.3 ?
C37 C38 H38A . . 109.5 ?
C37 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C37 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
O1 C37' C38' . . 108.2(10) ?
O1 C37' H37C . . 110.1 ?
C38' C37' H37C . . 110.1 ?
O1 C37' H37D . . 110.1 ?
C38' C37' H37D . . 110.1 ?
H37C C37' H37D . . 108.4 ?
C37' C38' H38D . . 109.5 ?
C37' C38' H38E . . 109.5 ?
H38D C38' H38E . . 109.5 ?
C37' C38' H38F . . 109.5 ?
H38D C38' H38F . . 109.5 ?
H38E C38' H38F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 O1 . 1.8232(18) ?
Fe1 N2 . 2.074(2) ?
Fe1 N3 . 2.078(2) ?
Fe1 N1 . 2.080(2) ?
Fe1 N4 . 2.080(2) ?
O1 C37' . 1.394(5) ?
O1 C37 . 1.398(4) ?
N1 C4 . 1.367(3) ?
N1 C1 . 1.374(3) ?
N2 C6 . 1.372(3) ?
N2 C9 . 1.381(3) ?
N3 C11 . 1.374(3) ?
N3 C14 . 1.376(3) ?
N4 C16 . 1.369(3) ?
N4 C19 . 1.379(3) ?
C1 C20 . 1.389(3) ?
C1 C2 . 1.448(4) ?
C2 C3 . 1.360(4) ?
C2 C21 . 1.491(3) ?
C3 C4 . 1.445(3) ?
C3 C23 . 1.500(3) ?
C4 C5 . 1.390(3) ?
C5 C6 . 1.387(4) ?
C5 H5A . 0.9500 ?
C6 C7 . 1.449(3) ?
C7 C8 . 1.362(4) ?
C7 C25 . 1.499(4) ?
C8 C9 . 1.441(3) ?
C8 C27 . 1.506(3) ?
C9 C10 . 1.390(4) ?
C10 C11 . 1.389(4) ?
C10 H10A . 0.9500 ?
C11 C12 . 1.444(4) ?
C12 C13 . 1.361(4) ?
C12 C29 . 1.501(3) ?
C13 C14 . 1.441(4) ?
C13 C31 . 1.503(4) ?
C14 C15 . 1.391(4) ?
C15 C16 . 1.383(4) ?
C15 H15A . 0.9500 ?
C16 C17 . 1.450(3) ?
C17 C18 . 1.361(4) ?
C17 C33 . 1.493(3) ?
C18 C19 . 1.446(3) ?
C18 C35 . 1.502(3) ?
C19 C20 . 1.379(4) ?
C20 H20A . 0.9500 ?
C21 C22 . 1.522(4) ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C23 C24 . 1.523(4) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
C25 C26 . 1.522(4) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
C27 C28 . 1.522(4) ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
C29 C30 . 1.511(4) ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 0.9800 ?
C31 C32 . 1.521(4) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
C33 C34 . 1.533(4) ?
C33 H33A . 0.9900 ?
C33 H33B . 0.9900 ?
C34 H34A . 0.9800 ?
C34 H34B . 0.9800 ?
C34 H34C . 0.9800 ?
C35 C36 . 1.526(4) ?
C35 H35A . 0.9900 ?
C35 H35B . 0.9900 ?
C36 H36A . 0.9800 ?
C36 H36B . 0.9800 ?
C36 H36C . 0.9800 ?
C37 C38 . 1.554(7) ?
C37 H37A . 0.9900 ?
C37 H37B . 0.9900 ?
C38 H38A . 0.9800 ?
C38 H38B . 0.9800 ?
C38 H38C . 0.9800 ?
C37' C38' . 1.555(7) ?
C37' H37C . 0.9900 ?
C37' H37D . 0.9900 ?
C38' H38D . 0.9800 ?
C38' H38E . 0.9800 ?
C38' H38F . 0.9800 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 Fe1 O1 C37' . . . . -69.0(7) ?
N3 Fe1 O1 C37' . . . . 20.4(7) ?
N1 Fe1 O1 C37' . . . . -159.0(7) ?
N4 Fe1 O1 C37' . . . . 110.5(7) ?
N2 Fe1 O1 C37 . . . . -27.4(5) ?
N3 Fe1 O1 C37 . . . . 61.9(5) ?
N1 Fe1 O1 C37 . . . . -117.4(5) ?
N4 Fe1 O1 C37 . . . . 152.1(5) ?
O1 Fe1 N1 C4 . . . . 81.3(2) ?
N2 Fe1 N1 C4 . . . . -20.02(19) ?
N3 Fe1 N1 C4 . . . . -97.3(2) ?
N4 Fe1 N1 C4 . . . . -174.9(2) ?
O1 Fe1 N1 C1 . . . . -84.3(2) ?
N2 Fe1 N1 C1 . . . . 174.4(2) ?
N3 Fe1 N1 C1 . . . . 97.1(2) ?
N4 Fe1 N1 C1 . . . . 19.6(2) ?
O1 Fe1 N2 C6 . . . . -79.7(2) ?
N3 Fe1 N2 C6 . . . . 177.6(2) ?
N1 Fe1 N2 C6 . . . . 24.4(2) ?
N4 Fe1 N2 C6 . . . . 101.3(2) ?
O1 Fe1 N2 C9 . . . . 79.7(2) ?
N3 Fe1 N2 C9 . . . . -22.9(2) ?
N1 Fe1 N2 C9 . . . . -176.2(2) ?
N4 Fe1 N2 C9 . . . . -99.2(3) ?
O1 Fe1 N3 C11 . . . . -80.3(2) ?
N2 Fe1 N3 C11 . . . . 20.9(2) ?
N1 Fe1 N3 C11 . . . . 98.3(2) ?
N4 Fe1 N3 C11 . . . . 175.8(2) ?
O1 Fe1 N3 C14 . . . . 79.2(2) ?
N2 Fe1 N3 C14 . . . . -179.6(2) ?
N1 Fe1 N3 C14 . . . . -102.2(2) ?
N4 Fe1 N3 C14 . . . . -24.6(2) ?
O1 Fe1 N4 C16 . . . . -79.3(2) ?
N2 Fe1 N4 C16 . . . . 99.6(2) ?
N3 Fe1 N4 C16 . . . . 23.3(2) ?
N1 Fe1 N4 C16 . . . . 176.6(2) ?
O1 Fe1 N4 C19 . . . . 84.8(2) ?
N2 Fe1 N4 C19 . . . . -96.3(2) ?
N3 Fe1 N4 C19 . . . . -172.6(2) ?
N1 Fe1 N4 C19 . . . . -19.3(2) ?
C4 N1 C1 C20 . . . . 178.3(2) ?
Fe1 N1 C1 C20 . . . . -13.7(3) ?
C4 N1 C1 C2 . . . . -0.4(3) ?
Fe1 N1 C1 C2 . . . . 167.51(16) ?
N1 C1 C2 C3 . . . . 1.0(3) ?
C20 C1 C2 C3 . . . . -177.7(2) ?
N1 C1 C2 C21 . . . . -177.7(2) ?
C20 C1 C2 C21 . . . . 3.6(4) ?
C1 C2 C3 C4 . . . . -1.1(3) ?
C21 C2 C3 C4 . . . . 177.5(2) ?
C1 C2 C3 C23 . . . . 178.2(2) ?
C21 C2 C3 C23 . . . . -3.2(4) ?
C1 N1 C4 C5 . . . . 179.1(2) ?
Fe1 N1 C4 C5 . . . . 11.2(3) ?
C1 N1 C4 C3 . . . . -0.3(3) ?
Fe1 N1 C4 C3 . . . . -168.24(16) ?
C2 C3 C4 N1 . . . . 0.9(3) ?
C23 C3 C4 N1 . . . . -178.4(2) ?
C2 C3 C4 C5 . . . . -178.5(2) ?
C23 C3 C4 C5 . . . . 2.2(4) ?
N1 C4 C5 C6 . . . . 2.8(4) ?
C3 C4 C5 C6 . . . . -177.8(2) ?
C9 N2 C6 C5 . . . . 176.4(2) ?
Fe1 N2 C6 C5 . . . . -20.7(3) ?
C9 N2 C6 C7 . . . . -1.4(3) ?
Fe1 N2 C6 C7 . . . . 161.52(16) ?
C4 C5 C6 N2 . . . . 2.3(4) ?
C4 C5 C6 C7 . . . . 179.8(2) ?
N2 C6 C7 C8 . . . . 1.3(3) ?
C5 C6 C7 C8 . . . . -176.5(2) ?
N2 C6 C7 C25 . . . . 178.9(2) ?
C5 C6 C7 C25 . . . . 1.1(4) ?
C6 C7 C8 C9 . . . . -0.7(3) ?
C25 C7 C8 C9 . . . . -178.1(2) ?
C6 C7 C8 C27 . . . . 178.9(2) ?
C25 C7 C8 C27 . . . . 1.5(4) ?
C6 N2 C9 C10 . . . . -179.0(2) ?
Fe1 N2 C9 C10 . . . . 18.3(3) ?
C6 N2 C9 C8 . . . . 0.9(3) ?
Fe1 N2 C9 C8 . . . . -161.78(16) ?
C7 C8 C9 N2 . . . . -0.1(3) ?
C27 C8 C9 N2 . . . . -179.7(2) ?
C7 C8 C9 C10 . . . . 179.8(2) ?
C27 C8 C9 C10 . . . . 0.2(4) ?
N2 C9 C10 C11 . . . . -1.7(4) ?
C8 C9 C10 C11 . . . . 178.4(2) ?
C14 N3 C11 C10 . . . . -176.7(2) ?
Fe1 N3 C11 C10 . . . . -13.9(4) ?
C14 N3 C11 C12 . . . . 1.2(3) ?
Fe1 N3 C11 C12 . . . . 163.94(16) ?
C9 C10 C11 N3 . . . . -0.6(4) ?
C9 C10 C11 C12 . . . . -178.2(2) ?
N3 C11 C12 C13 . . . . -2.0(3) ?
C10 C11 C12 C13 . . . . 175.8(2) ?
N3 C11 C12 C29 . . . . 177.7(2) ?
C10 C11 C12 C29 . . . . -4.5(4) ?
C11 C12 C13 C14 . . . . 2.0(3) ?
C29 C12 C13 C14 . . . . -177.7(2) ?
C11 C12 C13 C31 . . . . -176.9(2) ?
C29 C12 C13 C31 . . . . 3.4(4) ?
C11 N3 C14 C15 . . . . -178.9(2) ?
Fe1 N3 C14 C15 . . . . 18.0(3) ?
C11 N3 C14 C13 . . . . 0.1(3) ?
Fe1 N3 C14 C13 . . . . -163.00(16) ?
C12 C13 C14 N3 . . . . -1.3(3) ?
C31 C13 C14 N3 . . . . 177.6(2) ?
C12 C13 C14 C15 . . . . 177.6(2) ?
C31 C13 C14 C15 . . . . -3.4(4) ?
N3 C14 C15 C16 . . . . 1.1(4) ?
C13 C14 C15 C16 . . . . -177.8(2) ?
C19 N4 C16 C15 . . . . 178.4(2) ?
Fe1 N4 C16 C15 . . . . -14.9(3) ?
C19 N4 C16 C17 . . . . -0.3(3) ?
Fe1 N4 C16 C17 . . . . 166.46(16) ?
C14 C15 C16 N4 . . . . -2.8(4) ?
C14 C15 C16 C17 . . . . 175.7(2) ?
N4 C16 C17 C18 . . . . 0.9(3) ?
C15 C16 C17 C18 . . . . -177.8(2) ?
N4 C16 C17 C33 . . . . -177.4(2) ?
C15 C16 C17 C33 . . . . 3.9(4) ?
C16 C17 C18 C19 . . . . -1.0(3) ?
C33 C17 C18 C19 . . . . 177.3(2) ?
C16 C17 C18 C35 . . . . 179.9(2) ?
C33 C17 C18 C35 . . . . -1.9(4) ?
C16 N4 C19 C20 . . . . 179.8(2) ?
Fe1 N4 C19 C20 . . . . 13.1(3) ?
C16 N4 C19 C18 . . . . -0.3(3) ?
Fe1 N4 C19 C18 . . . . -166.99(16) ?
C17 C18 C19 N4 . . . . 0.9(3) ?
C35 C18 C19 N4 . . . . -180.0(2) ?
C17 C18 C19 C20 . . . . -179.3(2) ?
C35 C18 C19 C20 . . . . -0.1(4) ?
N4 C19 C20 C1 . . . . 1.7(4) ?
C18 C19 C20 C1 . . . . -178.2(2) ?
N1 C1 C20 C19 . . . . -1.4(4) ?
C2 C1 C20 C19 . . . . 177.2(2) ?
C3 C2 C21 C22 . . . . -90.1(3) ?
C1 C2 C21 C22 . . . . 88.4(3) ?
C2 C3 C23 C24 . . . . 103.6(3) ?
C4 C3 C23 C24 . . . . -77.3(3) ?
C8 C7 C25 C26 . . . . 89.3(3) ?
C6 C7 C25 C26 . . . . -87.7(3) ?
C7 C8 C27 C28 . . . . -96.2(3) ?
C9 C8 C27 C28 . . . . 83.3(3) ?
C13 C12 C29 C30 . . . . 87.5(3) ?
C11 C12 C29 C30 . . . . -92.2(3) ?
C12 C13 C31 C32 . . . . -102.6(3) ?
C14 C13 C31 C32 . . . . 78.7(3) ?
C18 C17 C33 C34 . . . . -91.6(3) ?
C16 C17 C33 C34 . . . . 86.4(3) ?
C17 C18 C35 C36 . . . . 94.2(3) ?
C19 C18 C35 C36 . . . . -84.7(3) ?
Fe1 O1 C37 C38 . . . . -169.3(6) ?
Fe1 O1 C37' C38' . . . . 160.2(9) ?
