#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:24:39 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179326 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/23/4322301.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_4322301
loop_
_publ_author_name
'Orde Q. Munro'
'P. Sizwe Madlala'
'Richard A. F. Warby'
'Takele B. Seda'
'Giovanni Hearne'
_publ_section_title
;
 Structural, Conformational, and Spectroscopic Studies of Primary Amine
 Complexes of Iron(II) Porphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4724
_journal_page_last               4736
_journal_paper_doi               10.1021/ic990178q
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C52 H50 Fe N6'
_chemical_formula_weight         814.83
_chemical_name_systematic
; 
 ? 
;
_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                94.15(4)
_cell_angle_beta                 105.62(5)
_cell_angle_gamma                113.88(6)
_cell_formula_units_Z            1
_cell_length_a                   10.118(10)
_cell_length_b                   11.086(14)
_cell_length_c                   11.205(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      2
_cell_volume                     1083.1(19)
_computing_cell_refinement
'Structure Determination Program (B.A. Frenz & Assoc. & Enraf Nonius)'
_computing_data_collection
'Structure Determination Program (B.A. Frenz & Assoc. & Enraf Nonius)'
_computing_data_reduction
'Structure Determination Program (B.A. Frenz & Assoc. & Enraf Nonius)'
_computing_molecular_graphics    'ORTEX 7e (P. McArdle, UCG, Ireland, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       Omega-2Theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            4840
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        'no significant decay'
_diffrn_standards_interval_count '60 minutes'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.9329
_exptl_absorpt_correction_T_min  0.8498
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            Purple-black
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Six-sided rhomb'
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0446P)²+0.5755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                3193
_reflns_number_total             3786
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990178q_1.cif
_cod_data_source_block           raw1a
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+0.5755P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+0.5755P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1083.1(18)
_cod_database_code               4322301
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Fe Fe 0.0000 0.0000 0.0000 0.03591(16) Uani 1 2 d S . .
N(1 N 0.1782(2) 0.15828(18) 0.12144(17) 0.0390(4) Uani 1 1 d . . .
N(2 N 0.1210(2) 0.00571(18) -0.11489(17) 0.0394(4) Uani 1 1 d . . .
N(3 N 0.0692(2) -0.1313(2) 0.08373(19) 0.0490(5) Uani 1 1 d . . .
H3A H -0.0112(18) -0.1965(15) 0.08698(19) 0.059 Uiso 1 1 calc R . .
H3B H 0.1015(7) -0.1635(8) 0.0326(11) 0.059 Uiso 1 1 calc R . .
C(A1 C 0.1881(3) 0.2200(2) 0.2370(2) 0.0404(5) Uani 1 1 d . . .
C(A2 C 0.3219(3) 0.2246(2) 0.1111(2) 0.0418(5) Uani 1 1 d . . .
C(A3 C 0.2732(3) 0.0904(2) -0.0934(2) 0.0416(5) Uani 1 1 d . . .
C(A4 C 0.0735(3) -0.0777(2) -0.2309(2) 0.0429(5) Uani 1 1 d . . .
C(B1 C 0.3388(3) 0.3263(3) 0.2979(2) 0.0513(6) Uani 1 1 d . . .
H(B1 H 0.3735(11) 0.3826(18) 0.376(3) 0.062 Uiso 1 1 calc R . .
C(B2 C 0.4201(3) 0.3297(3) 0.2217(2) 0.0524(6) Uani 1 1 d . . .
H(B2 H 0.522(3) 0.3891(19) 0.2369(5) 0.063 Uiso 1 1 calc R . .
C(B3 C 0.3202(3) 0.0578(3) -0.1952(2) 0.0512(6) Uani 1 1 d . . .
H(B3 H 0.417(3) 0.0992(14) -0.2014(3) 0.061 Uiso 1 1 calc R . .
C(B4 C 0.1973(3) -0.0446(3) -0.2806(2) 0.0518(6) Uani 1 1 d . . .
H(B4 H 0.1938(3) -0.0838(14) -0.353(2) 0.062 Uiso 1 1 calc R . .
C(M1 C 0.3675(3) 0.1939(2) 0.0119(2) 0.0424(5) Uani 1 1 d . . .
C(M2 C -0.0721(3) -0.1826(2) -0.2902(2) 0.0412(5) Uani 1 1 d . . .
C(11 C 0.5314(3) 0.2755(2) 0.0216(2) 0.0449(6) Uani 1 1 d . . .
C(12 C 0.6432(3) 0.2468(3) 0.0968(3) 0.0599(7) Uani 1 1 d . . .
H(12 H 0.6150(10) 0.171(2) 0.1382(14) 0.072 Uiso 1 1 calc R . .
C(13 C 0.7949(3) 0.3254(4) 0.1127(3) 0.0722(9) Uani 1 1 d . . .
H(13 H 0.871(3) 0.3049(9) 0.164(2) 0.087 Uiso 1 1 calc R . .
C(14 C 0.8364(4) 0.4322(4) 0.0552(3) 0.0759(11) Uani 1 1 d . . .
H(14 H 0.943(4) 0.488(2) 0.0690(6) 0.091 Uiso 1 1 calc R . .
C(15 C 0.7274(4) 0.4599(3) -0.0220(3) 0.0722(9) Uani 1 1 d . . .
H(15 H 0.7547(11) 0.529(3) -0.0616(16) 0.087 Uiso 1 1 calc R . .
C(16 C 0.5738(3) 0.3812(3) -0.0390(3) 0.0563(7) Uani 1 1 d . . .
H(16 H 0.496(2) 0.4011(7) -0.0939(17) 0.068 Uiso 1 1 calc R . .
C(21 C -0.1068(3) -0.2551(2) -0.4206(2) 0.0443(6) Uani 1 1 d . . .
C(22 C -0.1169(4) -0.3829(3) -0.4435(3) 0.0639(8) Uani 1 1 d . . .
H(22 H -0.1007(6) -0.4271(15) -0.375(2) 0.077 Uiso 1 1 calc R . .
C(23 C -0.1507(4) -0.4477(3) -0.5665(3) 0.0735(9) Uani 1 1 d . . .
H(23 H -0.1566(4) -0.536(3) -0.5816(6) 0.088 Uiso 1 1 calc R . .
C(24 C -0.1753(3) -0.3865(3) -0.6651(3) 0.0681(9) Uani 1 1 d . . .
H(24 H -0.1989(9) -0.4313(16) -0.748(3) 0.082 Uiso 1 1 calc R . .
C(25 C -0.1661(4) -0.2618(4) -0.6438(3) 0.0789(10) Uani 1 1 d . . .
H(25 H -0.1833(8) -0.2160(17) -0.717(3) 0.095 Uiso 1 1 calc R . .
C(26 C -0.1330(4) -0.1964(3) -0.5220(3) 0.0673(8) Uani 1 1 d . . .
H(26 H -0.1285(4) -0.112(3) -0.5090(5) 0.081 Uiso 1 1 calc R . .
C(31 C 0.1820(4) -0.0932(3) 0.2066(3) 0.0791(10) Uani 1 1 d . . .
H31A H 0.1412(10) -0.0580(9) 0.2729(15) 0.095 Uiso 1 1 calc R . .
H31B H 0.283(2) -0.0107(19) 0.2055(3) 0.095 Uiso 1 1 calc R . .
C(32 C 0.2256(4) -0.1988(3) 0.2542(3) 0.0704(9) Uani 1 1 d . . .
H32A H 0.135(2) -0.2738(18) 0.2587(3) 0.084 Uiso 1 1 calc R . .
H32B H 0.2619(9) -0.2330(9) 0.1934(14) 0.084 Uiso 1 1 calc R . .
C(33 C 0.3452(6) -0.1507(5) 0.3799(4) 0.1262(19) Uani 1 1 d . . .
H33A H 0.440(3) -0.065(3) 0.3764(4) 0.151 Uiso 1 1 calc R . .
H33B H 0.3024(14) -0.1203(12) 0.446(2) 0.151 Uiso 1 1 calc R . .
C(34 C 0.3993(7) -0.2496(6) 0.4261(6) 0.178(4) Uani 1 1 d . . .
H34A H 0.480(3) -0.2074(17) 0.511(3) 0.267 Uiso 1 1 calc R . .
H34B H 0.4431(19) -0.2778(13) 0.365(2) 0.267 Uiso 1 1 calc R . .
H34C H 0.311(4) -0.330(3) 0.4332(7) 0.267 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'
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
_geom_angle_publ_flag
N(1 Fe N(1 180.0 2 . ?
N(1 Fe N(2 89.78(10) 2 . ?
N(1 Fe N(2 90.22(10) . . ?
N(1 Fe N(2 90.22(10) 2 2 ?
N(1 Fe N(2 89.78(10) . 2 ?
N(2 Fe N(2 180.00(9) . 2 ?
N(1 Fe N(3 88.06(12) 2 . ?
N(1 Fe N(3 91.94(12) . . ?
N(2 Fe N(3 89.25(10) . . ?
N(2 Fe N(3 90.75(10) 2 . ?
N(1 Fe N(3 91.94(12) 2 2 ?
N(1 Fe N(3 88.06(12) . 2 ?
N(2 Fe N(3 90.75(10) . 2 ?
N(2 Fe N(3 89.25(10) 2 2 ?
N(3 Fe N(3 180.00(12) . 2 ?
C(A1 N(1 C(A2 105.3(2) . . ?
C(A1 N(1 Fe 127.65(17) . . ?
C(A2 N(1 Fe 126.96(16) . . ?
C(A4 N(2 C(A3 104.8(2) . . ?
C(A4 N(2 Fe 127.69(17) . . ?
C(A3 N(2 Fe 127.45(16) . . ?
C(31 N(3 Fe 123.14(19) . . ?
N(1 C(A1 C(M2 125.7(2) . 2 ?
N(1 C(A1 C(B1 110.1(2) . . ?
C(M2 C(A1 C(B1 124.2(2) 2 . ?
N(1 C(A2 C(M1 125.8(2) . . ?
N(1 C(A2 C(B2 109.6(2) . . ?
C(M1 C(A2 C(B2 124.6(2) . . ?
N(2 C(A3 C(M1 125.0(2) . . ?
N(2 C(A3 C(B3 110.5(2) . . ?
C(M1 C(A3 C(B3 124.5(2) . . ?
N(2 C(A4 C(M2 125.4(2) . . ?
N(2 C(A4 C(B4 110.3(2) . . ?
C(M2 C(A4 C(B4 124.2(2) . . ?
C(B2 C(B1 C(A1 107.5(2) . . ?
C(B1 C(B2 C(A2 107.6(2) . . ?
C(B4 C(B3 C(A3 107.3(2) . . ?
C(B3 C(B4 C(A4 107.1(2) . . ?
C(A2 C(M1 C(A3 124.4(2) . . ?
C(A2 C(M1 C(11 117.3(2) . . ?
C(A3 C(M1 C(11 118.3(2) . . ?
C(A1 C(M2 C(A4 123.7(2) 2 . ?
C(A1 C(M2 C(21 118.2(2) 2 . ?
C(A4 C(M2 C(21 118.0(2) . . ?
C(16 C(11 C(12 119.0(3) . . ?
C(16 C(11 C(M1 121.6(2) . . ?
C(12 C(11 C(M1 119.4(2) . . ?
C(13 C(12 C(11 120.2(3) . . ?
C(14 C(13 C(12 120.5(3) . . ?
C(13 C(14 C(15 120.1(3) . . ?
C(14 C(15 C(16 120.0(3) . . ?
C(11 C(16 C(15 120.2(3) . . ?
C(26 C(21 C(22 117.9(3) . . ?
C(26 C(21 C(M2 120.2(2) . . ?
C(22 C(21 C(M2 121.9(2) . . ?
C(21 C(22 C(23 120.2(3) . . ?
C(24 C(23 C(22 120.5(3) . . ?
C(25 C(24 C(23 119.7(3) . . ?
C(24 C(25 C(26 120.3(3) . . ?
C(21 C(26 C(25 121.3(3) . . ?
N(3 C(31 C(32 117.3(3) . . ?
C(33 C(32 C(31 114.0(3) . . ?
C(34 C(33 C(32 115.5(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe N(1 1.988(3) 2 ?
Fe N(1 1.988(3) . ?
Fe N(2 1.989(2) . ?
Fe N(2 1.989(2) 2 ?
Fe N(3 2.039(3) . ?
Fe N(3 2.039(3) 2 ?
N(1 C(A1 1.380(3) . ?
N(1 C(A2 1.380(3) . ?
N(2 C(A4 1.381(3) . ?
N(2 C(A3 1.381(3) . ?
N(3 C(31 1.434(3) . ?
C(A1 C(M2 1.387(4) 2 ?
C(A1 C(B1 1.432(4) . ?
C(A2 C(M1 1.383(3) . ?
C(A2 C(B2 1.439(4) . ?
C(A3 C(M1 1.389(4) . ?
C(A3 C(B3 1.424(3) . ?
C(A4 C(M2 1.392(4) . ?
C(A4 C(B4 1.431(4) . ?
C(B1 C(B2 1.329(4) . ?
C(B3 C(B4 1.345(4) . ?
C(M1 C(11 1.502(4) . ?
C(M2 C(A1 1.387(4) 2 ?
C(M2 C(21 1.493(3) . ?
C(11 C(16 1.373(4) . ?
C(11 C(12 1.382(4) . ?
C(12 C(13 1.376(4) . ?
C(13 C(14 1.359(5) . ?
C(14 C(15 1.362(5) . ?
C(15 C(16 1.390(4) . ?
C(21 C(26 1.367(4) . ?
C(21 C(22 1.378(4) . ?
C(22 C(23 1.391(4) . ?
C(23 C(24 1.356(5) . ?
C(24 C(25 1.347(5) . ?
C(25 C(26 1.384(4) . ?
C(31 C(32 1.494(4) . ?
C(32 C(33 1.478(5) . ?
C(33 C(34 1.477(6) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N(1 Fe N(1 C(A1 34(64) 2 . . . ?
N(2 Fe N(1 C(A1 -178.43(19) . . . . ?
N(2 Fe N(1 C(A1 1.57(19) 2 . . . ?
N(3 Fe N(1 C(A1 -89.2(2) . . . . ?
N(3 Fe N(1 C(A1 90.8(2) 2 . . . ?
N(1 Fe N(1 C(A2 -150(64) 2 . . . ?
N(2 Fe N(1 C(A2 -2.76(19) . . . . ?
N(2 Fe N(1 C(A2 177.24(19) 2 . . . ?
N(3 Fe N(1 C(A2 86.5(2) . . . . ?
N(3 Fe N(1 C(A2 -93.5(2) 2 . . . ?
N(1 Fe N(2 C(A4 0.9(2) 2 . . . ?
N(1 Fe N(2 C(A4 -179.1(2) . . . . ?
N(2 Fe N(2 C(A4 177(100) 2 . . . ?
N(3 Fe N(2 C(A4 89.0(2) . . . . ?
N(3 Fe N(2 C(A4 -91.0(2) 2 . . . ?
N(1 Fe N(2 C(A3 -175.9(2) 2 . . . ?
N(1 Fe N(2 C(A3 4.1(2) . . . . ?
N(2 Fe N(2 C(A3 1(100) 2 . . . ?
N(3 Fe N(2 C(A3 -87.9(2) . . . . ?
N(3 Fe N(2 C(A3 92.1(2) 2 . . . ?
N(1 Fe N(3 C(31 -164.8(3) 2 . . . ?
N(1 Fe N(3 C(31 15.2(3) . . . . ?
N(2 Fe N(3 C(31 105.4(3) . . . . ?
N(2 Fe N(3 C(31 -74.6(3) 2 . . . ?
N(3 Fe N(3 C(31 -12(67) 2 . . . ?
C(A2 N(1 C(A1 C(M2 -177.0(2) . . . 2 ?
Fe N(1 C(A1 C(M2 -0.6(3) . . . 2 ?
C(A2 N(1 C(A1 C(B1 0.6(3) . . . . ?
Fe N(1 C(A1 C(B1 177.02(16) . . . . ?
C(A1 N(1 C(A2 C(M1 177.7(2) . . . . ?
Fe N(1 C(A2 C(M1 1.3(3) . . . . ?
C(A1 N(1 C(A2 C(B2 -0.8(3) . . . . ?
Fe N(1 C(A2 C(B2 -177.26(16) . . . . ?
C(A4 N(2 C(A3 C(M1 178.5(2) . . . . ?
Fe N(2 C(A3 C(M1 -4.1(3) . . . . ?
C(A4 N(2 C(A3 C(B3 -0.9(3) . . . . ?
Fe N(2 C(A3 C(B3 176.52(16) . . . . ?
C(A3 N(2 C(A4 C(M2 178.2(2) . . . . ?
Fe N(2 C(A4 C(M2 0.8(3) . . . . ?
C(A3 N(2 C(A4 C(B4 0.3(3) . . . . ?
Fe N(2 C(A4 C(B4 -177.13(16) . . . . ?
N(1 C(A1 C(B1 C(B2 -0.2(3) . . . . ?
C(M2 C(A1 C(B1 C(B2 177.5(2) 2 . . . ?
C(A1 C(B1 C(B2 C(A2 -0.3(3) . . . . ?
N(1 C(A2 C(B2 C(B1 0.8(3) . . . . ?
C(M1 C(A2 C(B2 C(B1 -177.8(2) . . . . ?
N(2 C(A3 C(B3 C(B4 1.2(3) . . . . ?
C(M1 C(A3 C(B3 C(B4 -178.2(2) . . . . ?
C(A3 C(B3 C(B4 C(A4 -1.0(3) . . . . ?
N(2 C(A4 C(B4 C(B3 0.5(3) . . . . ?
C(M2 C(A4 C(B4 C(B3 -177.5(2) . . . . ?
N(1 C(A2 C(M1 C(A3 0.2(4) . . . . ?
C(B2 C(A2 C(M1 C(A3 178.5(2) . . . . ?
N(1 C(A2 C(M1 C(11 -177.7(2) . . . . ?
C(B2 C(A2 C(M1 C(11 0.7(4) . . . . ?
N(2 C(A3 C(M1 C(A2 1.3(4) . . . . ?
C(B3 C(A3 C(M1 C(A2 -179.4(2) . . . . ?
N(2 C(A3 C(M1 C(11 179.1(2) . . . . ?
C(B3 C(A3 C(M1 C(11 -1.6(4) . . . . ?
N(2 C(A4 C(M2 C(A1 -2.5(4) . . . 2 ?
C(B4 C(A4 C(M2 C(A1 175.2(2) . . . 2 ?
N(2 C(A4 C(M2 C(21 175.1(2) . . . . ?
C(B4 C(A4 C(M2 C(21 -7.3(4) . . . . ?
C(A2 C(M1 C(11 C(16 -99.1(3) . . . . ?
C(A3 C(M1 C(11 C(16 82.9(3) . . . . ?
C(A2 C(M1 C(11 C(12 78.6(3) . . . . ?
C(A3 C(M1 C(11 C(12 -99.4(3) . . . . ?
C(16 C(11 C(12 C(13 1.5(4) . . . . ?
C(M1 C(11 C(12 C(13 -176.2(3) . . . . ?
C(11 C(12 C(13 C(14 0.3(5) . . . . ?
C(12 C(13 C(14 C(15 -2.0(5) . . . . ?
C(13 C(14 C(15 C(16 1.9(5) . . . . ?
C(12 C(11 C(16 C(15 -1.6(4) . . . . ?
C(M1 C(11 C(16 C(15 176.1(2) . . . . ?
C(14 C(15 C(16 C(11 -0.1(4) . . . . ?
C(A1 C(M2 C(21 C(26 102.0(3) 2 . . . ?
C(A4 C(M2 C(21 C(26 -75.7(3) . . . . ?
C(A1 C(M2 C(21 C(22 -76.6(3) 2 . . . ?
C(A4 C(M2 C(21 C(22 105.7(3) . . . . ?
C(26 C(21 C(22 C(23 0.9(5) . . . . ?
C(M2 C(21 C(22 C(23 179.5(3) . . . . ?
C(21 C(22 C(23 C(24 -0.6(5) . . . . ?
C(22 C(23 C(24 C(25 0.4(5) . . . . ?
C(23 C(24 C(25 C(26 -0.6(6) . . . . ?
C(22 C(21 C(26 C(25 -1.1(5) . . . . ?
C(M2 C(21 C(26 C(25 -179.7(3) . . . . ?
C(24 C(25 C(26 C(21 0.9(6) . . . . ?
Fe N(3 C(31 C(32 -177.8(2) . . . . ?
N(3 C(31 C(32 C(33 178.5(4) . . . . ?
C(31 C(32 C(33 C(34 -175.8(5) . . . . ?
