#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/19/2011971.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_2011971
loop_
_publ_author_name
'Kim, Youngmee'
'Nam, Wonwoo'
'Lim, Mi Hee'
'Jin, Sook-Won'
'Lough, Alan J.'
'Kim, Sung-Jin'
_publ_section_title
;Methoxy[meso-5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrinato]iron(III),
 [Fe(TDFPP)(OCH₃)]
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              556
_journal_page_last               557
_journal_paper_doi               10.1107/S0108270101003006
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Fe(C44 H20 F8 N4 )(CH3 O)]'
_chemical_formula_moiety         'C45 H23 F8 Fe N4 O'
_chemical_formula_sum            'C45 H23 F8 Fe N4 O'
_chemical_formula_weight         843.3
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.39(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4526(4)
_cell_length_b                   12.6673(5)
_cell_length_c                   12.6426(5)
_cell_measurement_reflns_used    11483
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.0
_cell_volume                     1816.3(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       'φ scans ω scans with κ offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .08
_diffrn_reflns_av_sigmaI/netI    .082
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11483
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    .50
_exptl_absorpt_correction_T_max  .961
_exptl_absorpt_correction_T_min  .915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             854
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .08
_refine_diff_density_max         .44
_refine_diff_density_min         -.48
_refine_ls_extinction_coef       .017(3)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1998)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3198
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          .120
_refine_ls_R_factor_gt           .079
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0657P)²+4.6789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .207
_reflns_number_gt                2188
_reflns_number_total             3198
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gg1037.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1816.31(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011971
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Fe1 .01072(12) .01855(11) .03678(11) .0329(4) Uani d P .50 . . Fe
N1 -.0667(3) .1312(3) -.0954(3) .0353(10) Uani d . 1 . . N
N2 .1636(3) .0414(3) .0154(3) .0347(10) Uani d . 1 . . N
C1 .1154(4) .2070(4) -.0976(4) .0363(11) Uani d . 1 A . C
C2 -.2776(4) .1028(4) -.1423(4) .0367(12) Uani d . 1 . . C
C3 .1940(4) .1285(4) -.0321(4) .0351(11) Uani d . 1 . . C
C4 .3189(4) .1278(4) -.0023(4) .0383(12) Uani d . 1 . . C
H4A .3616 .1777 -.0260 .046 Uiso calc R 1 . . H
C5 .3637(4) .0418(4) .0663(4) .0394(12) Uani d . 1 . . C
H5A .4441 .0208 .1004 .047 Uiso calc R 1 . . H
C6 .2669(4) -.0115(4) .0776(4) .0345(11) Uani d . 1 . . C
C7 -.1840(4) .1588(4) -.1486(4) .0374(12) Uani d . 1 A . C
C8 -.1959(5) .2571(4) -.2114(4) .0412(12) Uani d . 1 . . C
H8A -.2671 .2937 -.2550 .049 Uiso calc R 1 A . H
C9 -.0873(5) .2862(4) -.1964(4) .0414(12) Uani d . 1 A . C
H9A -.0674 .3482 -.2266 .050 Uiso calc R 1 . . H
C10 -.0064(4) .2077(4) -.1267(4) .0369(11) Uani d . 1 . . C
F1 .0696(3) .2351(3) -.3330(3) .0594(9) Uani d . 1 . . F
F2 .2682(3) .3636(3) .0456(3) .0692(11) Uani d . 1 . . F
C11 .1632(4) .2964(4) -.1427(4) .0404(12) Uani d . 1 . . C
C12 .1373(5) .3101(4) -.2590(5) .0452(13) Uani d . 1 A . C
C13 .1764(5) .3938(5) -.3030(5) .0544(16) Uani d . 1 . . C
H13A .1550 .4003 -.3841 .065 Uiso calc R 1 A . H
C14 .2469(6) .4671(5) -.2270(6) .0609(17) Uani d . 1 A . C
H14A .2740 .5258 -.2560 .073 Uiso calc R 1 . . H
C15 .2802(6) .4579(5) -.1079(6) .0640(18) Uani d . 1 . . C
H15A .3303 .5085 -.0551 .077 Uiso calc R 1 A . H
C16 .2374(5) .3723(4) -.0697(5) .0508(14) Uani d . 1 A . C
F3 -.3936(5) .0517(4) -.3786(5) .0524(16) Uiso d PD .691(10) A 1 F
F4 -.4216(4) .2219(4) -.0602(3) .0458(15) Uiso d PD .691(10) A 1 F
C21 -.4051(4) .1360(4) -.2182(5) .040(3) Uiso d PGD .691(10) A 1 C
C22 -.4550(6) .1090(3) -.3352(5) .053(5) Uiso d PGD .691(10) A 1 C
C23 -.5689(6) .1415(4) -.4058(3) .049(4) Uiso d PGD .691(10) A 1 C
H23 -.6031 .1230 -.4857 .059 Uiso calc PR .691(10) A 1 H
C24 -.6328(4) .2012(5) -.3594(4) .045(2) Uiso d PGD .691(10) A 1 C
H24 -.7106 .2234 -.4077 .054 Uiso calc PR .691(10) A 1 H
C25 -.5828(4) .2283(4) -.2425(4) .0392(19) Uiso d PGD .691(10) A 1 C
H25 -.6264 .2690 -.2108 .047 Uiso calc PR .691(10) A 1 H
C26 -.4689(4) .1957(4) -.1718(3) .0350(17) Uiso d PGD .691(10) A 1 C
F3* -.4155(10) .0286(7) -.3637(10) .043(3) Uiso d PD .309(10) A 2 F
F4* -.3854(10) .2759(10) -.0730(8) .061(4) Uiso d PD .309(10) A 2 F
C21* -.3967(7) .1500(8) -.2172(9) .032(7) Uiso d PGD .309(10) A 2 C
C22* -.4597(11) .1094(6) -.3279(10) .019(6) Uiso d PGD .309(10) A 2 C
C23* -.5679(11) .1532(9) -.3994(7) .044(9) Uiso d PGD .309(10) A 2 C
H23* -.6110 .1255 -.4750 .053 Uiso calc PR .309(10) A 2 H
C24* -.6129(10) .2375(11) -.3602(10) .057(6) Uiso d PGD .309(10) A 2 C
H24* -.6868 .2675 -.4090 .068 Uiso calc PR .309(10) A 2 H
C25* -.5499(11) .2781(10) -.2494(10) .069(6) Uiso d PGD .309(10) A 2 C
H25* -.5807 .3358 -.2226 .083 Uiso calc PR .309(10) A 2 H
C26* -.4418(10) .2344(9) -.1780(7) .045(5) Uiso d PGD .309(10) A 2 C
O1 .0410(5) .0851(4) .1708(4) .0226(12) Uani d P .50 . . O
C27 .0773(9) .0412(8) .2826(8) .037(2) Uani d P .50 . . C
H27A .0668 .0934 .3348 .055 Uiso calc PR .50 . . H
H27B .1606 .0212 .3121 .055 Uiso calc PR .50 . . H
H27C .0297 -.0214 .2788 .055 Uiso calc PR .50 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe .3463 .8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 '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
Fe1 Fe1 O1 3 . 176.5(3) ?
Fe1 Fe1 N2 3 . 81.1(2) ?
O1 Fe1 N2 . . 102.4(2) yes
Fe1 Fe1 N1 3 3 79.5(2) ?
O1 Fe1 N1 . 3 100.8(2) yes
N2 Fe1 N1 . 3 89.02(16) yes
Fe1 Fe1 N1 3 . 73.42(19) ?
O1 Fe1 N1 . . 106.3(2) yes
N2 Fe1 N1 . . 86.86(16) yes
N1 Fe1 N1 3 . 152.88(8) yes
Fe1 Fe1 N2 3 3 71.96(19) ?
O1 Fe1 N2 . 3 104.5(2) yes
N2 Fe1 N2 . 3 153.11(8) yes
N1 Fe1 N2 3 3 86.14(16) yes
N1 Fe1 N2 . 3 85.53(16) yes
C7 N1 C10 . . 106.0(4) ?
C7 N1 Fe1 . 3 123.0(3) ?
C10 N1 Fe1 . 3 127.5(3) ?
C7 N1 Fe1 . . 127.3(3) ?
C10 N1 Fe1 . . 125.4(3) ?
Fe1 N1 Fe1 3 . 27.12(8) ?
C6 N2 C3 . . 106.2(4) ?
C6 N2 Fe1 . . 123.8(3) ?
C3 N2 Fe1 . . 127.3(3) ?
C6 N2 Fe1 . 3 126.6(3) ?
C3 N2 Fe1 . 3 125.2(3) ?
Fe1 N2 Fe1 . 3 26.89(8) ?
C3 C1 C10 . . 125.1(5) ?
C3 C1 C11 . . 118.1(4) ?
C10 C1 C11 . . 116.8(4) ?
C6 C2 C7 3 . 125.3(4) ?
C6 C2 C21* 3 . 121.8(5) ?
C7 C2 C21* . . 112.9(5) ?
C6 C2 C21 3 . 114.8(4) ?
C7 C2 C21 . . 119.8(4) ?
C21* C2 C21 . . 7.6(4) ?
N2 C3 C1 . . 125.0(4) ?
N2 C3 C4 . . 110.0(4) ?
C1 C3 C4 . . 125.0(4) ?
C5 C4 C3 . . 106.6(4) ?
C4 C5 C6 . . 107.4(4) ?
N2 C6 C2 . 3 125.6(4) ?
N2 C6 C5 . . 109.8(4) ?
C2 C6 C5 3 . 124.6(4) ?
N1 C7 C2 . . 125.9(4) ?
N1 C7 C8 . . 109.4(4) ?
C2 C7 C8 . . 124.7(4) ?
C9 C8 C7 . . 106.9(4) ?
C8 C9 C10 . . 108.0(5) ?
N1 C10 C1 . . 125.2(4) ?
N1 C10 C9 . . 109.7(4) ?
C1 C10 C9 . . 125.1(5) ?
C12 C11 C16 . . 114.8(5) ?
C12 C11 C1 . . 123.1(5) ?
C16 C11 C1 . . 122.1(5) ?
F1 C12 C13 . . 118.9(5) ?
F1 C12 C11 . . 116.9(5) ?
C13 C12 C11 . . 124.2(6) ?
C14 C13 C12 . . 118.1(6) ?
C13 C14 C15 . . 121.5(6) ?
C16 C15 C14 . . 117.4(6) ?
F2 C16 C15 . . 117.6(6) ?
F2 C16 C11 . . 118.5(5) ?
C15 C16 C11 . . 123.9(6) ?
C22 C21 C2 . . 119.4(4) ?
C26 C21 C2 . . 120.6(4) ?
F3 C22 C23 . . 120.4(5) ?
F3 C22 C21 . . 119.6(5) ?
F4 C26 C25 . . 119.7(4) ?
F4 C26 C21 . . 120.3(4) ?
C22* C21* C2 . . 118.9(8) ?
C26* C21* C2 . . 121.0(8) ?
F3* C22* C21* . . 119.2(10) ?
F3* C22* C23* . . 120.8(10) ?
F4* C26* C25* . . 117.5(10) ?
F4* C26* C21* . . 122.5(10) ?
C27 O1 Fe1 . . 128.3(5) yes
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 Fe1 3 .976(3) ?
Fe1 O1 . 1.788(5) yes
Fe1 N2 . 2.051(4) yes
Fe1 N1 3 2.051(4) yes
Fe1 N1 . 2.104(4) yes
Fe1 N2 3 2.131(4) yes
N1 C7 . 1.378(6) ?
N1 C10 . 1.380(6) ?
N1 Fe1 3 2.051(4) ?
N2 C6 . 1.374(6) ?
N2 C3 . 1.382(6) ?
N2 Fe1 3 2.131(4) ?
C1 C3 . 1.401(7) ?
C1 C10 . 1.405(7) ?
C1 C11 . 1.498(7) ?
C2 C6 3 1.390(7) ?
C2 C7 . 1.395(7) ?
C2 C21* . 1.515(9) ?
C2 C21 . 1.536(6) ?
C3 C4 . 1.441(7) ?
C4 C5 . 1.361(7) ?
C5 C6 . 1.439(7) ?
C6 C2 3 1.390(7) ?
C7 C8 . 1.451(7) ?
C8 C9 . 1.337(7) ?
C9 C10 . 1.431(7) ?
F1 C12 . 1.356(7) ?
F2 C16 . 1.350(7) ?
C11 C12 . 1.381(7) ?
C11 C16 . 1.387(8) ?
C12 C13 . 1.376(8) ?
C13 C14 . 1.364(9) ?
C14 C15 . 1.391(9) ?
C15 C16 . 1.381(8) ?
F3 C22 . 1.327(3) ?
F4 C26 . 1.327(3) ?
C21 C22 . 1.3900 ?
C21 C26 . 1.3900 ?
C22 C23 . 1.3900 ?
C23 C24 . 1.3900 ?
C24 C25 . 1.3900 ?
C25 C26 . 1.3900 ?
F3* C22* . 1.328(3) ?
F4* C26* . 1.327(3) ?
O1 C27 . 1.409(10) yes
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
Fe1 Fe1 N1 C7 3 . 90.9(4) ?
O1 Fe1 N1 C7 . . -85.5(4) ?
N2 Fe1 N1 C7 . . 172.6(4) ?
N1 Fe1 N1 C7 3 . 90.9(4) ?
N2 Fe1 N1 C7 3 . 18.4(4) ?
Fe1 Fe1 N1 C10 3 . -104.6(4) ?
O1 Fe1 N1 C10 . . 79.1(4) ?
N2 Fe1 N1 C10 . . -22.9(4) ?
N1 Fe1 N1 C10 3 . -104.6(4) ?
N2 Fe1 N1 C10 3 . -177.1(4) ?
O1 Fe1 N1 Fe1 . 3 -176.4(3) ?
N2 Fe1 N1 Fe1 . 3 81.69(19) ?
N2 Fe1 N1 Fe1 3 3 -72.50(19) ?
Fe1 Fe1 N2 C6 3 . -105.4(4) ?
O1 Fe1 N2 C6 . . 74.8(4) ?
N1 Fe1 N2 C6 3 . -26.0(4) ?
N1 Fe1 N2 C6 . . -179.1(4) ?
N2 Fe1 N2 C6 3 . -105.4(4) ?
Fe1 Fe1 N2 C3 3 . 95.8(4) ?
O1 Fe1 N2 C3 . . -83.9(4) ?
N1 Fe1 N2 C3 3 . 175.3(4) ?
N1 Fe1 N2 C3 . . 22.1(4) ?
N2 Fe1 N2 C3 3 . 95.8(4) ?
O1 Fe1 N2 Fe1 . 3 -179.7(3) ?
N1 Fe1 N2 Fe1 3 3 79.48(19) ?
N1 Fe1 N2 Fe1 . 3 -73.70(19) ?
C6 N2 C3 C1 . . -176.7(5) ?
Fe1 N2 C3 C1 . . -15.0(7) ?
Fe1 N2 C3 C1 3 . 18.5(7) ?
C6 N2 C3 C4 . . 2.1(5) ?
Fe1 N2 C3 C4 . . 163.8(3) ?
Fe1 N2 C3 C4 3 . -162.7(3) ?
C10 C1 C3 N2 . . -1.4(8) ?
C11 C1 C3 N2 . . 179.9(4) ?
C10 C1 C3 C4 . . 180.0(5) ?
C11 C1 C3 C4 . . 1.3(7) ?
N2 C3 C4 C5 . . -1.9(5) ?
C1 C3 C4 C5 . . 176.9(5) ?
C3 C4 C5 C6 . . .8(5) ?
C3 N2 C6 C2 . 3 178.2(4) ?
Fe1 N2 C6 C2 . 3 15.7(7) ?
Fe1 N2 C6 C2 3 3 -17.2(7) ?
C3 N2 C6 C5 . . -1.6(5) ?
Fe1 N2 C6 C5 . . -164.1(3) ?
Fe1 N2 C6 C5 3 . 163.0(3) ?
C4 C5 C6 N2 . . .4(6) ?
C4 C5 C6 C2 . 3 -179.4(5) ?
C10 N1 C7 C2 . . 179.0(5) ?
Fe1 N1 C7 C2 3 . 18.9(7) ?
Fe1 N1 C7 C2 . . -14.0(7) ?
C10 N1 C7 C8 . . -1.9(5) ?
Fe1 N1 C7 C8 3 . -162.1(3) ?
Fe1 N1 C7 C8 . . 165.0(3) ?
C6 C2 C7 N1 3 . 2.4(8) ?
C21* C2 C7 N1 . . -176.1(6) ?
C21 C2 C7 N1 . . -172.6(4) ?
C6 C2 C7 C8 3 . -176.5(5) ?
C21* C2 C7 C8 . . 5.0(8) ?
C21 C2 C7 C8 . . 8.5(7) ?
N1 C7 C8 C9 . . .6(6) ?
C2 C7 C8 C9 . . 179.7(5) ?
C7 C8 C9 C10 . . .9(6) ?
C7 N1 C10 C1 . . -175.8(5) ?
Fe1 N1 C10 C1 3 . -16.8(7) ?
Fe1 N1 C10 C1 . . 17.0(7) ?
C7 N1 C10 C9 . . 2.5(5) ?
Fe1 N1 C10 C9 3 . 161.5(3) ?
Fe1 N1 C10 C9 . . -164.7(3) ?
C3 C1 C10 N1 . . -.1(8) ?
C11 C1 C10 N1 . . 178.6(4) ?
C3 C1 C10 C9 . . -178.1(5) ?
C11 C1 C10 C9 . . .6(7) ?
C8 C9 C10 N1 . . -2.2(6) ?
C8 C9 C10 C1 . . 176.1(5) ?
C3 C1 C11 C12 . . 110.7(6) ?
C10 C1 C11 C12 . . -68.1(6) yes
C3 C1 C11 C16 . . -69.5(7) ?
C10 C1 C11 C16 . . 111.8(6) ?
C16 C11 C12 F1 . . 177.0(5) ?
C1 C11 C12 F1 . . -3.1(7) ?
C16 C11 C12 C13 . . -2.4(8) ?
C1 C11 C12 C13 . . 177.4(5) ?
F1 C12 C13 C14 . . -178.4(5) ?
C11 C12 C13 C14 . . 1.1(8) ?
C12 C13 C14 C15 . . .8(9) ?
C13 C14 C15 C16 . . -1.0(9) ?
C14 C15 C16 F2 . . -179.2(5) ?
C14 C15 C16 C11 . . -.5(9) ?
C12 C11 C16 F2 . . -179.2(5) ?
C1 C11 C16 F2 . . 1.0(8) ?
C12 C11 C16 C15 . . 2.2(8) ?
C1 C11 C16 C15 . . -177.7(5) ?
C6 C2 C21 C22 3 . -97.8(4) ?
C7 C2 C21 C22 . . 77.7(5) yes
C6 C2 C21 C26 3 . 84.3(5) ?
C7 C2 C21 C26 . . -100.1(5) ?
C21* C2 C21 C26 . . -75(4) ?
C26 C21 C22 F3 . . -179.7(3) ?
C2 C21 C22 F3 . . 2.4(4) ?
C2 C21 C22 C23 . . -177.9(4) ?
F3 C22 C23 C24 . . 179.7(3) ?
C24 C25 C26 F4 . . 179.9(3) ?
C22 C21 C26 F4 . . -179.9(3) ?
C2 C21 C26 F4 . . -2.1(4) ?
C2 C21 C26 C25 . . 177.8(4) ?
C6 C2 C21* C22* 3 . -82.8(7) ?
C7 C2 C21* C22* . . 95.7(6) ?
C21 C2 C21* C22* . . -61(4) ?
C6 C2 C21* C26* 3 . 98.8(7) ?
C7 C2 C21* C26* . . -82.6(7) ?
C26* C21* C22* F3* . . -179.7(3) ?
C2 C21* C22* F3* . . 1.9(7) ?
C2 C21* C22* C23* . . -178.4(7) ?
F3* C22* C23* C24* . . 179.7(3) ?
C24* C25* C26* F4* . . -179.8(3) ?
C22* C21* C26* F4* . . 179.8(3) ?
C2 C21* C26* F4* . . -1.9(8) ?
C2 C21* C26* C25* . . 178.3(8) ?
N2 Fe1 O1 C27 . . -99.4(7) ?
N1 Fe1 O1 C27 3 . -8.0(7) ?
N1 Fe1 O1 C27 . . 170.3(7) ?
N2 Fe1 O1 C27 3 . 80.7(7) ?
