#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/32/2013262.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2013262
loop_
_publ_author_name
'Munro, Orde Q.'
'Ntshangase, Mthembeni M.'
_publ_section_title
;
 [Fe(TPP)(4-MePip)₂]: an axially compressed bis(secondary amine)
 complex of an iron(II) porphyrin
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m224
_journal_page_last               m227
_journal_paper_doi               10.1107/S0108270103008734
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Fe (C6 H12 N)2 (C50 H30 N4)]'
_chemical_formula_moiety         '[Fe (C6 H12 N)2 (C50 H30 N4)]'
_chemical_formula_sum            'C56 H54 Fe N6'
_chemical_formula_weight         866.9
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.077(12)
_cell_angle_beta                 111.112(11)
_cell_angle_gamma                113.483(12)
_cell_formula_units_Z            1
_cell_length_a                   10.3189(14)
_cell_length_b                   11.2427(17)
_cell_length_c                   11.8631(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      2
_cell_volume                     1145.8(3)
_computing_cell_refinement       'CAD-4-PC Software'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'PROFIT (Streltsov & Zavodnik, 1989)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'non-profiled ω/2θ'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0103
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4719
_diffrn_reflns_theta_full        23.97
_diffrn_reflns_theta_max         23.97
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  58
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3593
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0561P)²+0.6693P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.107
_reflns_number_gt                3317
_reflns_number_total             3593
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fg1690.cif
_cod_data_source_block           I
_cod_database_code               2013262
_cod_database_fobs_code          2013262
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_type_symbol
Fe 0 0 0 0.03121(15) Uani d SD 1 . . Fe
N1 0.17121(19) 0.11410(17) 0.16368(15) 0.0345(4) Uani d . 1 . . N
N2 0.10706(19) -0.11295(17) -0.00090(16) 0.0342(4) Uani d . 1 . . N
N3 0.1210(2) 0.1200(2) -0.09392(18) 0.0449(5) Uani d D 1 . . N
C1A 0.1888(2) 0.2289(2) 0.22855(19) 0.0371(5) Uani d . 1 . . C
C2A 0.3067(2) 0.1041(2) 0.22802(19) 0.0367(5) Uani d . 1 . . C
C3A 0.2505(2) -0.0935(2) 0.0854(2) 0.0370(5) Uani d . 1 . . C
C4A 0.0540(2) -0.2275(2) -0.08696(19) 0.0366(5) Uani d . 1 . . C
C1B 0.3362(3) 0.2902(2) 0.3348(2) 0.0462(6) Uani d . 1 . . C
H1B 0.3747 0.3684 0.3929 0.055 Uiso calc R 1 . . H
C2B 0.4076(3) 0.2136(2) 0.3346(2) 0.0450(5) Uani d . 1 . . C
H2B 0.5048 0.2286 0.3928 0.054 Uiso calc R 1 . . H
C3B 0.2866(3) -0.1965(2) 0.0510(2) 0.0450(5) Uani d . 1 . . C
H3B 0.3768 -0.2046 0.0937 0.054 Uiso calc R 1 . . H
C4B 0.1662(3) -0.2793(2) -0.0543(2) 0.0455(5) Uani d . 1 . . C
H4B 0.1572 -0.3556 -0.0977 0.055 Uiso calc R 1 . . H
C1M 0.3456(2) 0.0084(2) 0.19183(19) 0.0363(5) Uani d . 1 . . C
C2M -0.0851(2) -0.2843(2) -0.1932(2) 0.0375(5) Uani d . 1 . . C
C11 0.5046(2) 0.0203(2) 0.2674(2) 0.0371(5) Uani d . 1 . . C
C12 0.6248(3) 0.0872(3) 0.2340(2) 0.0584(7) Uani d . 1 . . C
H12 0.6062 0.1243 0.1651 0.07 Uiso calc R 1 . . H
C13 0.7717(3) 0.1001(3) 0.3010(3) 0.0664(8) Uani d . 1 . . C
H13 0.8511 0.1456 0.2769 0.08 Uiso calc R 1 . . H
C14 0.8015(3) 0.0469(3) 0.4017(3) 0.0588(7) Uani d . 1 . . C
H14 0.9009 0.0561 0.447 0.071 Uiso calc R 1 . . H
C15 0.6846(3) -0.0201(3) 0.4358(3) 0.0598(7) Uani d . 1 . . C
H15 0.7042 -0.057 0.5046 0.072 Uiso calc R 1 . . H
C16 0.5366(3) -0.0336(3) 0.3688(2) 0.0495(6) Uani d . 1 . . C
H16 0.4576 -0.0799 0.3931 0.059 Uiso calc R 1 . . H
C21 -0.1257(2) -0.4129(2) -0.2719(2) 0.0413(5) Uani d . 1 . . C
C22 -0.1314(3) -0.4222(3) -0.3906(2) 0.0535(6) Uani d . 1 . . C
H22 -0.1122 -0.3474 -0.4241 0.064 Uiso calc R 1 . . H
C23 -0.1658(3) -0.5432(3) -0.4599(3) 0.0674(8) Uani d . 1 . . C
H23 -0.1696 -0.5489 -0.5396 0.081 Uiso calc R 1 . . H
C24 -0.1941(3) -0.6539(3) -0.4114(3) 0.0708(9) Uani d . 1 . . C
H24 -0.2163 -0.7345 -0.4577 0.085 Uiso calc R 1 . . H
C25 -0.1896(4) -0.6455(3) -0.2952(3) 0.0710(9) Uani d . 1 . . C
H25 -0.2091 -0.7207 -0.2622 0.085 Uiso calc R 1 . . H
C26 -0.1565(3) -0.5268(2) -0.2261(3) 0.0551(6) Uani d . 1 . . C
H26 -0.1548 -0.5231 -0.147 0.066 Uiso calc R 1 . . H
C31 0.0462(3) 0.1811(4) -0.1804(3) 0.0796(10) Uani d D 1 . . C
H31A 0.0321 0.2457 -0.1347 0.096 Uiso calc R 1 . . H
H31B -0.0564 0.113 -0.2365 0.096 Uiso calc R 1 . . H
C32 0.1291(3) 0.2505(3) -0.2575(3) 0.0725(9) Uani d . 1 . . C
H32A 0.1188 0.1835 -0.3196 0.087 Uiso calc R 1 . . H
H32B 0.0781 0.3011 -0.3009 0.087 Uiso calc R 1 . . H
C33 0.2973(4) 0.3420(4) -0.1845(3) 0.0824(10) Uani d . 1 . . C
H33 0.3004 0.4135 -0.131 0.099 Uiso calc R 1 . . H
C34 0.3725(3) 0.2756(3) -0.0991(3) 0.0709(9) Uani d . 1 . . C
H34A 0.4746 0.3425 -0.0408 0.085 Uiso calc R 1 . . H
H34B 0.3878 0.2137 -0.1469 0.085 Uiso calc R 1 . . H
C35 0.2882(3) 0.2012(3) -0.0267(3) 0.0649(8) Uani d D 1 . . C
H35A 0.3337 0.1437 0.0081 0.078 Uiso calc R 1 . . H
H35B 0.3065 0.2653 0.0423 0.078 Uiso calc R 1 . . H
C36 0.3830(4) 0.4109(4) -0.2591(4) 0.1014(14) Uani d . 1 . . C
H36A 0.4887 0.4704 -0.2043 0.152 Uiso calc R 1 . . H
H36B 0.3338 0.4605 -0.3046 0.152 Uiso calc R 1 . . H
H36C 0.3811 0.3456 -0.3161 0.152 Uiso calc R 1 . . H
H3 0.106(2) 0.0394(15) -0.1464(18) 0.138(16) Uiso d D 1 . . H
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 0 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 3 -5
5 -3 -5
6 -2 -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
N2 Fe N2 2 . 180 no
N2 Fe N1 2 . 89.98(7) ?
N2 Fe N1 . . 90.02(7) y
N2 Fe N1 2 2 90.02(7) no
N2 Fe N1 . 2 89.98(7) no
N1 Fe N1 . 2 180 no
N2 Fe N3 2 2 88.80(7) no
N2 Fe N3 . 2 91.20(7) y
N1 Fe N3 . 2 89.41(7) y
N1 Fe N3 2 2 90.59(7) no
N2 Fe N3 2 . 91.20(7) ?
N2 Fe N3 . . 88.80(7) ?
N1 Fe N3 . . 90.59(7) ?
N1 Fe N3 2 . 89.41(7) ?
N3 Fe N3 2 . 180 no
C1A N1 C2A . . 105.22(16) ?
C1A N1 Fe . . 127.24(14) ?
C2A N1 Fe . . 127.09(14) ?
C4A N2 C3A . . 105.20(17) ?
C4A N2 Fe . . 127.46(14) ?
C3A N2 Fe . . 127.34(14) ?
C31 N3 C35 . . 113.6(2) y
C31 N3 Fe . . 118.69(16) y
C35 N3 Fe . . 118.09(15) y
C31 N3 H3 . . 104.5(12) no
C35 N3 H3 . . 106.4(12) no
Fe N3 H3 . . 90.6(11) no
N1 C1A C2M . 2 125.64(19) ?
N1 C1A C1B . . 110.21(19) ?
C2M C1A C1B 2 . 124.0(2) ?
N1 C2A C1M . . 125.68(19) ?
N1 C2A C2B . . 109.93(19) ?
C1M C2A C2B . . 124.25(19) ?
N2 C3A C1M . . 125.68(19) ?
N2 C3A C3B . . 110.11(19) ?
C1M C3A C3B . . 124.2(2) ?
N2 C4A C2M . . 125.77(19) ?
N2 C4A C4B . . 110.23(18) ?
C2M C4A C4B . . 124.0(2) ?
C2B C1B C1A . . 107.2(2) ?
C2B C1B H1B . . 126.4 ?
C1A C1B H1B . . 126.4 ?
C1B C2B C2A . . 107.45(19) ?
C1B C2B H2B . . 126.3 ?
C2A C2B H2B . . 126.3 ?
C4B C3B C3A . . 107.46(19) ?
C4B C3B H3B . . 126.3 ?
C3A C3B H3B . . 126.3 ?
C3B C4B C4A . . 107.0(2) ?
C3B C4B H4B . . 126.5 ?
C4A C4B H4B . . 126.5 ?
C2A C1M C3A . . 124.01(19) ?
C2A C1M C11 . . 118.34(19) ?
C3A C1M C11 . . 117.52(19) ?
C4A C2M C1A . 2 123.7(2) ?
C4A C2M C21 . . 117.66(19) ?
C1A C2M C21 2 . 118.63(19) ?
C16 C11 C12 . . 117.6(2) ?
C16 C11 C1M . . 122.9(2) ?
C12 C11 C1M . . 119.5(2) ?
C13 C12 C11 . . 121.1(2) ?
C13 C12 H12 . . 119.4 ?
C11 C12 H12 . . 119.4 ?
C14 C13 C12 . . 120.5(2) ?
C14 C13 H13 . . 119.7 ?
C12 C13 H13 . . 119.7 ?
C13 C14 C15 . . 119.3(2) ?
C13 C14 H14 . . 120.3 ?
C15 C14 H14 . . 120.3 ?
C14 C15 C16 . . 120.5(2) ?
C14 C15 H15 . . 119.8 ?
C16 C15 H15 . . 119.8 ?
C11 C16 C15 . . 121.0(2) ?
C11 C16 H16 . . 119.5 ?
C15 C16 H16 . . 119.5 ?
C26 C21 C22 . . 118.0(2) ?
C26 C21 C2M . . 120.1(2) ?
C22 C21 C2M . . 121.9(2) ?
C21 C22 C23 . . 120.2(3) ?
C21 C22 H22 . . 119.9 ?
C23 C22 H22 . . 119.9 ?
C24 C23 C22 . . 120.4(3) ?
C24 C23 H23 . . 119.8 ?
C22 C23 H23 . . 119.8 ?
C25 C24 C23 . . 119.6(3) ?
C25 C24 H24 . . 120.2 ?
C23 C24 H24 . . 120.2 ?
C24 C25 C26 . . 120.6(3) ?
C24 C25 H25 . . 119.7 ?
C26 C25 H25 . . 119.7 ?
C25 C26 C21 . . 121.2(3) ?
C25 C26 H26 . . 119.4 ?
C21 C26 H26 . . 119.4 ?
N3 C31 C32 . . 116.3(2) ?
N3 C31 H31A . . 108.2 ?
C32 C31 H31A . . 108.2 ?
N3 C31 H31B . . 108.2 ?
C32 C31 H31B . . 108.2 ?
H31A C31 H31B . . 107.4 ?
C33 C32 C31 . . 114.2(3) ?
C33 C32 H32A . . 108.7 ?
C31 C32 H32A . . 108.7 ?
C33 C32 H32B . . 108.7 ?
C31 C32 H32B . . 108.7 ?
H32A C32 H32B . . 107.6 ?
C34 C33 C32 . . 110.2(3) ?
C34 C33 C36 . . 114.6(3) ?
C32 C33 C36 . . 115.3(3) ?
C34 C33 H33 . . 105.2 ?
C32 C33 H33 . . 105.2 ?
C36 C33 H33 . . 105.2 ?
C33 C34 C35 . . 116.4(3) ?
C33 C34 H34A . . 108.2 ?
C35 C34 H34A . . 108.2 ?
C33 C34 H34B . . 108.2 ?
C35 C34 H34B . . 108.2 ?
H34A C34 H34B . . 107.3 ?
N3 C35 C34 . . 116.7(2) ?
N3 C35 H35A . . 108.1 ?
C34 C35 H35A . . 108.1 ?
N3 C35 H35B . . 108.1 ?
C34 C35 H35B . . 108.1 ?
H35A C35 H35B . . 107.3 ?
C33 C36 H36A . . 109.5 ?
C33 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C33 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 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
Fe N2 2 1.9895(17) ?
Fe N2 . 1.9895(17) y
Fe N1 . 1.9981(17) y
Fe N1 2 1.9981(17) ?
Fe N3 2 2.1074(19) ?
Fe N3 . 2.1074(19) y
N1 C1A . 1.378(3) ?
N1 C2A . 1.384(3) ?
N2 C4A . 1.377(3) ?
N2 C3A . 1.384(3) ?
N3 C31 . 1.431(3) y
N3 C35 . 1.457(3) y
N3 H3 . 0.996(14) ?
C1A C2M 2 1.395(3) ?
C1A C1B . 1.438(3) ?
C2A C1M . 1.386(3) ?
C2A C2B . 1.436(3) ?
C3A C1M . 1.388(3) ?
C3A C3B . 1.430(3) ?
C4A C2M . 1.392(3) ?
C4A C4B . 1.438(3) ?
C1B C2B . 1.339(3) ?
C1B H1B . 0.93 ?
C2B H2B . 0.93 ?
C3B C4B . 1.344(3) ?
C3B H3B . 0.93 ?
C4B H4B . 0.93 ?
C1M C11 . 1.506(3) ?
C2M C1A 2 1.395(3) ?
C2M C21 . 1.492(3) ?
C11 C16 . 1.370(3) ?
C11 C12 . 1.379(3) ?
C12 C13 . 1.377(4) ?
C12 H12 . 0.93 ?
C13 C14 . 1.356(4) ?
C13 H13 . 0.93 ?
C14 C15 . 1.359(4) ?
C14 H14 . 0.93 ?
C15 C16 . 1.384(4) ?
C15 H15 . 0.93 ?
C16 H16 . 0.93 ?
C21 C26 . 1.383(3) ?
C21 C22 . 1.385(3) ?
C22 C23 . 1.392(4) ?
C22 H22 . 0.93 ?
C23 C24 . 1.369(5) ?
C23 H23 . 0.93 ?
C24 C25 . 1.360(5) ?
C24 H24 . 0.93 ?
C25 C26 . 1.373(4) ?
C25 H25 . 0.93 ?
C26 H26 . 0.93 ?
C31 C32 . 1.512(4) ?
C31 H31A . 0.97 ?
C31 H31B . 0.97 ?
C32 C33 . 1.490(4) ?
C32 H32A . 0.97 ?
C32 H32B . 0.97 ?
C33 C34 . 1.472(4) ?
C33 C36 . 1.501(4) ?
C33 H33 . 0.98 ?
C34 C35 . 1.494(4) ?
C34 H34A . 0.97 ?
C34 H34B . 0.97 ?
C35 H35A . 0.97 ?
C35 H35B . 0.97 ?
C36 H36A . 0.96 ?
C36 H36B . 0.96 ?
C36 H36C . 0.96 ?
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_4
_geom_torsion
_geom_torsion_publ_flag
N2 Fe N1 C1A 2 . -4.63(18) ?
N2 Fe N1 C1A . . 175.37(18) ?
N3 Fe N1 C1A 2 . -93.43(18) no
N3 Fe N1 C1A . . 86.57(18) y
N2 Fe N1 C2A 2 . -175.76(17) ?
N2 Fe N1 C2A . . 4.24(17) ?
N3 Fe N1 C2A 2 . 95.44(17) no
N3 Fe N1 C2A . . -84.56(17) y
N1 Fe N2 C4A . . 175.68(18) ?
N1 Fe N2 C4A 2 . -4.32(18) ?
N3 Fe N2 C4A 2 . 86.27(18) no
N3 Fe N2 C4A . . -93.73(18) y
N1 Fe N2 C3A . . -3.90(17) ?
N1 Fe N2 C3A 2 . 176.10(17) ?
N3 Fe N2 C3A 2 . -93.31(18) no
N3 Fe N2 C3A . . 86.69(18) y
N2 Fe N3 C31 2 . -32.8(2) no
N2 Fe N3 C31 . . 147.2(2) y
N1 Fe N3 C31 . . -122.8(2) y
N1 Fe N3 C31 2 . 57.2(2) no
N2 Fe N3 C35 2 . 111.2(2) no
N2 Fe N3 C35 . . -68.8(2) y
N1 Fe N3 C35 . . 21.2(2) y
N1 Fe N3 C35 2 . -158.8(2) no
C2A N1 C1A C2M . 2 175.4(2) ?
Fe N1 C1A C2M . 2 2.8(3) ?
C2A N1 C1A C1B . . -0.5(2) ?
Fe N1 C1A C1B . . -173.16(15) ?
C1A N1 C2A C1M . . -175.3(2) ?
Fe N1 C2A C1M . . -2.6(3) ?
C1A N1 C2A C2B . . 0.7(2) ?
Fe N1 C2A C2B . . 173.39(15) ?
C4A N2 C3A C1M . . -177.8(2) ?
Fe N2 C3A C1M . . 1.8(3) ?
C4A N2 C3A C3B . . 0.7(2) ?
Fe N2 C3A C3B . . -179.68(15) ?
C3A N2 C4A C2M . . -178.3(2) ?
Fe N2 C4A C2M . . 2.1(3) ?
C3A N2 C4A C4B . . -0.4(2) ?
Fe N2 C4A C4B . . 179.94(15) ?
N1 C1A C1B C2B . . 0.1(3) ?
C2M C1A C1B C2B 2 . -175.9(2) ?
C1A C1B C2B C2A . . 0.4(3) ?
N1 C2A C2B C1B . . -0.7(3) ?
C1M C2A C2B C1B . . 175.3(2) ?
N2 C3A C3B C4B . . -0.7(3) ?
C1M C3A C3B C4B . . 177.8(2) ?
C3A C3B C4B C4A . . 0.4(3) ?
N2 C4A C4B C3B . . 0.0(3) ?
C2M C4A C4B C3B . . 177.9(2) ?
N1 C2A C1M C3A . . -1.3(4) ?
C2B C2A C1M C3A . . -176.7(2) ?
N1 C2A C1M C11 . . 174.40(19) ?
C2B C2A C1M C11 . . -1.0(3) ?
N2 C3A C1M C2A . . 1.7(4) ?
C3B C3A C1M C2A . . -176.6(2) ?
N2 C3A C1M C11 . . -174.03(19) ?
C3B C3A C1M C11 . . 7.7(3) ?
N2 C4A C2M C1A . 2 1.8(4) ?
C4B C4A C2M C1A . 2 -175.8(2) ?
N2 C4A C2M C21 . . -177.0(2) ?
C4B C4A C2M C21 . . 5.4(3) ?
C2A C1M C11 C16 . . 87.9(3) ?
C3A C1M C11 C16 . . -96.1(3) ?
C2A C1M C11 C12 . . -92.6(3) ?
C3A C1M C11 C12 . . 83.4(3) ?
C16 C11 C12 C13 . . -0.5(4) ?
C1M C11 C12 C13 . . 180.0(3) ?
C11 C12 C13 C14 . . 0.0(5) ?
C12 C13 C14 C15 . . 0.3(5) ?
C13 C14 C15 C16 . . -0.2(4) ?
C12 C11 C16 C15 . . 0.6(4) ?
C1M C11 C16 C15 . . -179.9(2) ?
C14 C15 C16 C11 . . -0.2(4) ?
C4A C2M C21 C26 . . 65.8(3) ?
C1A C2M C21 C26 2 . -113.1(3) ?
C4A C2M C21 C22 . . -113.1(3) ?
C1A C2M C21 C22 2 . 68.0(3) ?
C26 C21 C22 C23 . . -0.6(4) ?
C2M C21 C22 C23 . . 178.3(2) ?
C21 C22 C23 C24 . . -0.1(4) ?
C22 C23 C24 C25 . . 0.5(4) ?
C23 C24 C25 C26 . . -0.2(5) ?
C24 C25 C26 C21 . . -0.5(4) ?
C22 C21 C26 C25 . . 0.9(4) ?
C2M C21 C26 C25 . . -178.0(2) ?
C35 N3 C31 C32 . . 42.4(4) no
Fe N3 C31 C32 . . -172.0(2) y
N3 C31 C32 C33 . . -48.2(5) no
C31 C32 C33 C34 . . 47.6(5) no
C31 C32 C33 C36 . . 179.2(3) no
C32 C33 C34 C35 . . -45.6(5) no
C36 C33 C34 C35 . . -177.7(3) no
C31 N3 C35 C34 . . -39.6(4) no
Fe N3 C35 C34 . . 174.6(2) y
C33 C34 C35 N3 . . 43.0(5) no
