#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:06:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179313 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/10/4321000.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_4321000
loop_
_publ_author_name
'Vicki L. MacMurdo'
'Hui Zheng'
'Lawrence Que'
_publ_section_title
;
 Model for the Cofactor Formation Reaction of E. Coli Ribonucleotide
 Reductase. From a Diiron(II) Precursor to an FeIIIFeIV Species via a
 Peroxo Intermediate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2254
_journal_page_last               2255
_journal_paper_doi               10.1021/ic991482m
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'V. MacMurdo / Prof. L. Que'
_chemical_formula_sum            'C50 H62 Cl2 Fe2 N12 O10'
_chemical_formula_weight         1173.72
_chemical_name_common            98051
_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
_cell_angle_alpha                112.663(1)
_cell_angle_beta                 107.952(1)
_cell_angle_gamma                96.141(1)
_cell_formula_units_Z            1
_cell_length_a                   11.5338(2)
_cell_length_b                   11.6035(2)
_cell_length_c                   12.0914(1)
_cell_measurement_temperature    173(2)
_cell_volume                     1372.80(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9902
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       Needle
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.029
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_obs          0.0475
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0494P)²+0.6133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1113
_refine_ls_wR_factor_obs         0.1027
_reflns_number_observed          3703
_reflns_number_total             4742
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991482m.cif
_cod_data_source_block           98051
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+0.6133P] 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^)+(0.0494P)^2^+0.6133P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321000
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.40297(4) 0.39031(4) 0.49859(4) 0.02084(14) Uani 1 d . .
O1 O 0.4476(2) 0.4340(2) 0.3721(2) 0.0230(5) Uani 1 d . .
H1C H 0.4568(32) 0.3820(33) 0.3189(33) 0.028 Uiso 1 d . .
N1 N 0.3861(2) 0.3705(2) 0.6690(2) 0.0212(6) Uani 1 d . .
C1 C 0.5139(3) 0.3717(3) 0.7470(3) 0.0263(7) Uani 1 d . .
H1A H 0.5100(3) 0.3498(3) 0.8174(3) 0.032 Uiso 1 calc R .
H1B H 0.5704(3) 0.4595(3) 0.7871(3) 0.032 Uiso 1 calc R .
C2 C 0.5667(3) 0.2766(3) 0.6646(3) 0.0259(7) Uani 1 d . .
C3 C 0.6468(3) 0.2131(3) 0.7154(3) 0.0369(9) Uani 1 d . .
H3A H 0.6660(3) 0.2251(3) 0.8019(3) 0.044 Uiso 1 calc R .
C4 C 0.6983(4) 0.1320(4) 0.6374(4) 0.0453(10) Uani 1 d . .
H4A H 0.7562(4) 0.0897(4) 0.6704(4) 0.054 Uiso 1 calc R .
C5 C 0.6641(4) 0.1133(3) 0.5102(4) 0.0415(9) Uani 1 d . .
H5A H 0.6981(4) 0.0573(3) 0.4551(4) 0.050 Uiso 1 calc R .
C6 C 0.5806(3) 0.1761(3) 0.4635(3) 0.0295(8) Uani 1 d . .
N2 N 0.5325(2) 0.2594(2) 0.5409(2) 0.0247(6) Uani 1 d . .
C7 C 0.5398(4) 0.1550(3) 0.3254(3) 0.0377(9) Uani 1 d . .
H7A H 0.4495(6) 0.1494(21) 0.2911(7) 0.057 Uiso 1 calc R .
H7B H 0.5561(20) 0.0744(11) 0.2736(5) 0.057 Uiso 1 calc R .
H7C H 0.5873(15) 0.2274(11) 0.3211(4) 0.057 Uiso 1 calc R .
C8 C 0.2953(3) 0.2470(3) 0.6264(3) 0.0251(7) Uani 1 d . .
H8A H 0.2500(3) 0.2607(3) 0.6860(3) 0.030 Uiso 1 calc R .
H8B H 0.3431(3) 0.1827(3) 0.6342(3) 0.030 Uiso 1 calc R .
C9 C 0.1993(3) 0.1914(3) 0.4894(3) 0.0224(7) Uani 1 d . .
C10 C 0.0857(3) 0.1102(3) 0.4568(3) 0.0313(8) Uani 1 d . .
H10A H 0.0634(3) 0.0988(3) 0.5220(3) 0.038 Uiso 1 calc R .
C11 C 0.0040(3) 0.0451(3) 0.3281(3) 0.0355(9) Uani 1 d . .
H11A H -0.0744(3) -0.0124(3) 0.3032(3) 0.043 Uiso 1 calc R .
C12 C 0.0392(3) 0.0660(3) 0.2371(3) 0.0310(8) Uani 1 d . .
H12A H -0.0140(3) 0.0207(3) 0.1479(3) 0.037 Uiso 1 calc R .
C13 C 0.1525(3) 0.1530(3) 0.2755(3) 0.0241(7) Uani 1 d . .
N3 N 0.2334(2) 0.2155(2) 0.4014(2) 0.0230(6) Uani 1 d . .
C14 C 0.1901(3) 0.1794(3) 0.1772(3) 0.0317(8) Uani 1 d . .
H14A H 0.2448(16) 0.2671(8) 0.2188(5) 0.048 Uiso 1 calc R .
H14B H 0.1144(3) 0.1712(20) 0.1067(10) 0.048 Uiso 1 calc R .
H14C H 0.2355(17) 0.1169(13) 0.1422(15) 0.048 Uiso 1 calc R .
C15 C 0.3459(3) 0.4824(3) 0.7422(3) 0.0255(7) Uani 1 d . .
H15A H 0.4213(3) 0.5556(3) 0.8014(3) 0.031 Uiso 1 calc R .
H15B H 0.3072(3) 0.4597(3) 0.7962(3) 0.031 Uiso 1 calc R .
C16 C 0.2534(3) 0.5252(3) 0.6579(3) 0.0231(7) Uani 1 d . .
C17 C 0.1755(3) 0.5952(3) 0.7057(3) 0.0296(8) Uani 1 d . .
H17A H 0.1703(3) 0.6043(3) 0.7854(3) 0.036 Uiso 1 calc R .
C18 C 0.1055(3) 0.6518(3) 0.6360(3) 0.0349(8) Uani 1 d . .
H18A H 0.0540(3) 0.7033(3) 0.6686(3) 0.042 Uiso 1 calc R .
C19 C 0.1120(3) 0.6318(3) 0.5182(3) 0.0302(8) Uani 1 d . .
H19A H 0.0668(3) 0.6719(3) 0.4699(3) 0.036 Uiso 1 calc R .
C20 C 0.1840(3) 0.5537(3) 0.4706(3) 0.0258(7) Uani 1 d . .
N4 N 0.2585(2) 0.5033(2) 0.5416(2) 0.0221(6) Uani 1 d . .
C21 C 0.1815(3) 0.5187(3) 0.3362(3) 0.0315(8) Uani 1 d . .
H21A H 0.2623(8) 0.5025(19) 0.3331(6) 0.047 Uiso 1 calc R .
H21B H 0.1670(19) 0.5902(9) 0.3140(8) 0.047 Uiso 1 calc R .
H21C H 0.1134(13) 0.4408(12) 0.2739(4) 0.047 Uiso 1 calc R .
Cl1 Cl 0.37740(8) 0.22357(8) -0.04614(7) 0.0333(2) Uani 1 d . .
O2 O 0.4336(4) 0.1551(3) -0.1315(3) 0.0731(10) Uani 1 d . .
O3 O 0.2464(3) 0.1583(3) -0.0933(3) 0.0727(10) Uani 1 d . .
O4 O 0.4390(2) 0.2292(2) 0.0796(2) 0.0390(6) Uani 1 d . .
O5 O 0.3858(2) 0.3516(2) -0.0361(2) 0.0400(6) Uani 1 d . .
N5 N 0.8636(4) 0.1999(4) -0.0034(4) 0.0677(11) Uani 1 d . .
C22 C 0.7855(4) 0.1527(4) 0.0159(4) 0.0436(10) Uani 1 d . .
C23 C 0.6865(4) 0.0938(4) 0.0426(4) 0.0517(11) Uani 1 d . .
H23A H 0.6358(16) 0.0122(13) -0.0332(10) 0.078 Uiso 1 calc R .
H23B H 0.6325(15) 0.1524(12) 0.0614(25) 0.078 Uiso 1 calc R .
H23C H 0.7243(4) 0.0770(23) 0.1175(16) 0.078 Uiso 1 calc R .
N6 N 0.0431(4) 0.3054(4) -0.2507(4) 0.0695(11) Uani 1 d . .
C24 C 0.0773(4) 0.3499(4) -0.1422(4) 0.0471(10) Uani 1 d . .
C25 C 0.1207(5) 0.4070(5) -0.0009(4) 0.0704(14) Uani 1 d . .
H25A H 0.1978(18) 0.3829(26) 0.0341(5) 0.106 Uiso 1 calc R .
H25B H 0.0552(13) 0.3749(25) 0.0237(4) 0.106 Uiso 1 calc R .
H25C H 0.1381(29) 0.5013(5) 0.0343(5) 0.106 Uiso 1 calc R .
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O1 79.45(9) . 2_666 ?
O1 Fe1 N1 169.00(9) . . ?
O1 Fe1 N1 89.73(8) 2_666 . ?
O1 Fe1 N3 112.48(9) . . ?
O1 Fe1 N3 167.22(8) 2_666 . ?
N1 Fe1 N3 78.47(9) . . ?
O1 Fe1 N4 104.96(9) . . ?
O1 Fe1 N4 89.26(8) 2_666 . ?
N1 Fe1 N4 76.66(9) . . ?
N3 Fe1 N4 83.31(9) . . ?
O1 Fe1 N2 104.56(9) . . ?
O1 Fe1 N2 92.79(8) 2_666 . ?
N1 Fe1 N2 73.71(9) . . ?
N3 Fe1 N2 88.62(9) . . ?
N4 Fe1 N2 150.28(9) . . ?
Fe1 O1 Fe1 100.55(9) . 2_666 ?
C15 N1 C8 111.4(2) . . ?
C15 N1 C1 110.8(2) . . ?
C8 N1 C1 110.3(2) . . ?
C15 N1 Fe1 108.3(2) . . ?
C8 N1 Fe1 110.3(2) . . ?
C1 N1 Fe1 105.6(2) . . ?
N1 C1 C2 111.0(2) . . ?
N2 C2 C3 123.2(3) . . ?
N2 C2 C1 115.9(3) . . ?
C3 C2 C1 120.9(3) . . ?
C4 C3 C2 118.5(3) . . ?
C3 C4 C5 118.9(3) . . ?
C6 C5 C4 120.0(3) . . ?
N2 C6 C5 121.5(3) . . ?
N2 C6 C7 117.5(3) . . ?
C5 C6 C7 121.0(3) . . ?
C2 N2 C6 117.8(3) . . ?
C2 N2 Fe1 111.9(2) . . ?
C6 N2 Fe1 130.3(2) . . ?
N1 C8 C9 115.0(2) . . ?
N3 C9 C10 122.8(3) . . ?
N3 C9 C8 118.0(3) . . ?
C10 C9 C8 119.0(3) . . ?
C9 C10 C11 119.4(3) . . ?
C12 C11 C10 118.3(3) . . ?
C11 C12 C13 120.1(3) . . ?
N3 C13 C12 121.6(3) . . ?
N3 C13 C14 117.9(3) . . ?
C12 C13 C14 120.5(3) . . ?
C9 N3 C13 117.7(2) . . ?
C9 N3 Fe1 111.8(2) . . ?
C13 N3 Fe1 129.1(2) . . ?
N1 C15 C16 113.8(2) . . ?
N4 C16 C17 122.5(3) . . ?
N4 C16 C15 117.5(3) . . ?
C17 C16 C15 119.6(3) . . ?
C16 C17 C18 119.2(3) . . ?
C19 C18 C17 118.5(3) . . ?
C20 C19 C18 119.9(3) . . ?
N4 C20 C19 121.8(3) . . ?
N4 C20 C21 117.3(3) . . ?
C19 C20 C21 120.9(3) . . ?
C16 N4 C20 117.7(3) . . ?
C16 N4 Fe1 112.5(2) . . ?
C20 N4 Fe1 129.7(2) . . ?
O2 Cl1 O5 110.3(2) . . ?
O2 Cl1 O4 109.8(2) . . ?
O5 Cl1 O4 110.11(14) . . ?
O2 Cl1 O3 110.3(2) . . ?
O5 Cl1 O3 108.6(2) . . ?
O4 Cl1 O3 107.8(2) . . ?
N5 C22 C23 179.2(4) . . ?
N6 C24 C25 179.4(5) . . ?
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
Fe1 O1 1.973(2) . ?
Fe1 O1 2.168(2) 2_666 ?
Fe1 N1 2.222(2) . ?
Fe1 N3 2.285(2) . ?
Fe1 N4 2.290(3) . ?
Fe1 N2 2.326(3) . ?
O1 Fe1 2.169(2) 2_666 ?
N1 C15 1.477(4) . ?
N1 C8 1.481(4) . ?
N1 C1 1.480(4) . ?
C1 C2 1.501(4) . ?
C2 N2 1.350(4) . ?
C2 C3 1.385(5) . ?
C3 C4 1.382(5) . ?
C4 C5 1.384(5) . ?
C5 C6 1.382(5) . ?
C6 N2 1.362(4) . ?
C6 C7 1.499(5) . ?
C8 C9 1.509(4) . ?
C9 N3 1.352(4) . ?
C9 C10 1.376(4) . ?
C10 C11 1.385(4) . ?
C11 C12 1.376(5) . ?
C12 C13 1.387(4) . ?
C13 N3 1.358(4) . ?
C13 C14 1.504(4) . ?
C15 C16 1.503(4) . ?
C16 N4 1.351(4) . ?
C16 C17 1.383(4) . ?
C17 C18 1.384(5) . ?
C18 C19 1.380(5) . ?
C19 C20 1.377(4) . ?
C20 N4 1.361(4) . ?
C20 C21 1.506(4) . ?
Cl1 O2 1.417(3) . ?
Cl1 O5 1.433(2) . ?
Cl1 O4 1.438(2) . ?
Cl1 O3 1.440(3) . ?
N5 C22 1.135(5) . ?
C22 C23 1.450(6) . ?
N6 C24 1.122(5) . ?
C24 C25 1.463(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
O1 Fe1 O1 Fe1 -0.001(1) 2_666 . . 2_666 ?
N1 Fe1 O1 Fe1 -10.7(5) . . . 2_666 ?
N3 Fe1 O1 Fe1 175.22(9) . . . 2_666 ?
N4 Fe1 O1 Fe1 86.36(10) . . . 2_666 ?
N2 Fe1 O1 Fe1 -90.16(10) . . . 2_666 ?
O1 Fe1 N1 C15 73.8(5) . . . . ?
O1 Fe1 N1 C15 63.3(2) 2_666 . . . ?
N3 Fe1 N1 C15 -111.7(2) . . . . ?
N4 Fe1 N1 C15 -26.0(2) . . . . ?
N2 Fe1 N1 C15 156.3(2) . . . . ?
O1 Fe1 N1 C8 -164.0(4) . . . . ?
O1 Fe1 N1 C8 -174.5(2) 2_666 . . . ?
N3 Fe1 N1 C8 10.4(2) . . . . ?
N4 Fe1 N1 C8 96.2(2) . . . . ?
N2 Fe1 N1 C8 -81.6(2) . . . . ?
O1 Fe1 N1 C1 -44.9(6) . . . . ?
O1 Fe1 N1 C1 -55.4(2) 2_666 . . . ?
N3 Fe1 N1 C1 129.5(2) . . . . ?
N4 Fe1 N1 C1 -144.7(2) . . . . ?
N2 Fe1 N1 C1 37.6(2) . . . . ?
C15 N1 C1 C2 -167.5(2) . . . . ?
C8 N1 C1 C2 68.6(3) . . . . ?
Fe1 N1 C1 C2 -50.5(3) . . . . ?
N1 C1 C2 N2 33.3(4) . . . . ?
N1 C1 C2 C3 -147.5(3) . . . . ?
N2 C2 C3 C4 2.6(5) . . . . ?
C1 C2 C3 C4 -176.5(3) . . . . ?
C2 C3 C4 C5 -2.5(5) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C4 C5 C6 N2 1.6(5) . . . . ?
C4 C5 C6 C7 -178.5(3) . . . . ?
C3 C2 N2 C6 -0.6(4) . . . . ?
C1 C2 N2 C6 178.5(3) . . . . ?
C3 C2 N2 Fe1 -177.9(2) . . . . ?
C1 C2 N2 Fe1 1.2(3) . . . . ?
C5 C6 N2 C2 -1.5(4) . . . . ?
C7 C6 N2 C2 178.6(3) . . . . ?
C5 C6 N2 Fe1 175.2(2) . . . . ?
C7 C6 N2 Fe1 -4.7(4) . . . . ?
O1 Fe1 N2 C2 146.4(2) . . . . ?
O1 Fe1 N2 C2 66.6(2) 2_666 . . . ?
N1 Fe1 N2 C2 -22.3(2) . . . . ?
N3 Fe1 N2 C2 -100.7(2) . . . . ?
N4 Fe1 N2 C2 -26.8(3) . . . . ?
O1 Fe1 N2 C6 -30.4(3) . . . . ?
O1 Fe1 N2 C6 -110.3(3) 2_666 . . . ?
N1 Fe1 N2 C6 160.8(3) . . . . ?
N3 Fe1 N2 C6 82.4(3) . . . . ?
N4 Fe1 N2 C6 156.3(2) . . . . ?
C15 N1 C8 C9 96.5(3) . . . . ?
C1 N1 C8 C9 -140.0(3) . . . . ?
Fe1 N1 C8 C9 -23.8(3) . . . . ?
N1 C8 C9 N3 30.5(4) . . . . ?
N1 C8 C9 C10 -154.9(3) . . . . ?
N3 C9 C10 C11 2.9(5) . . . . ?
C8 C9 C10 C11 -171.4(3) . . . . ?
C9 C10 C11 C12 -0.9(5) . . . . ?
C10 C11 C12 C13 -1.8(5) . . . . ?
C11 C12 C13 N3 2.7(5) . . . . ?
C11 C12 C13 C14 -178.2(3) . . . . ?
C10 C9 N3 C13 -2.0(4) . . . . ?
C8 C9 N3 C13 172.4(3) . . . . ?
C10 C9 N3 Fe1 165.8(3) . . . . ?
C8 C9 N3 Fe1 -19.8(3) . . . . ?
C12 C13 N3 C9 -0.8(4) . . . . ?
C14 C13 N3 C9 -179.9(3) . . . . ?
C12 C13 N3 Fe1 -166.2(2) . . . . ?
C14 C13 N3 Fe1 14.7(4) . . . . ?
O1 Fe1 N3 C9 -176.3(2) . . . . ?
O1 Fe1 N3 C9 -18.1(5) 2_666 . . . ?
N1 Fe1 N3 C9 4.8(2) . . . . ?
N4 Fe1 N3 C9 -72.9(2) . . . . ?
N2 Fe1 N3 C9 78.5(2) . . . . ?
O1 Fe1 N3 C13 -10.3(3) . . . . ?
O1 Fe1 N3 C13 147.9(4) 2_666 . . . ?
N1 Fe1 N3 C13 170.8(3) . . . . ?
N4 Fe1 N3 C13 93.1(3) . . . . ?
N2 Fe1 N3 C13 -115.5(3) . . . . ?
C8 N1 C15 C16 -84.4(3) . . . . ?
C1 N1 C15 C16 152.5(2) . . . . ?
Fe1 N1 C15 C16 37.1(3) . . . . ?
N1 C15 C16 N4 -28.5(4) . . . . ?
N1 C15 C16 C17 157.5(3) . . . . ?
N4 C16 C17 C18 -3.9(4) . . . . ?
C15 C16 C17 C18 169.7(3) . . . . ?
C16 C17 C18 C19 2.6(5) . . . . ?
C17 C18 C19 C20 2.0(5) . . . . ?
C18 C19 C20 N4 -5.7(5) . . . . ?
C18 C19 C20 C21 173.3(3) . . . . ?
C17 C16 N4 C20 0.4(4) . . . . ?
C15 C16 N4 C20 -173.4(3) . . . . ?
C17 C16 N4 Fe1 177.9(2) . . . . ?
C15 C16 N4 Fe1 4.2(3) . . . . ?
C19 C20 N4 C16 4.4(4) . . . . ?
C21 C20 N4 C16 -174.6(3) . . . . ?
C19 C20 N4 Fe1 -172.6(2) . . . . ?
C21 C20 N4 Fe1 8.4(4) . . . . ?
O1 Fe1 N4 C16 -156.3(2) . . . . ?
O1 Fe1 N4 C16 -77.4(2) 2_666 . . . ?
N1 Fe1 N4 C16 12.5(2) . . . . ?
N3 Fe1 N4 C16 92.2(2) . . . . ?
N2 Fe1 N4 C16 16.9(3) . . . . ?
O1 Fe1 N4 C20 20.9(3) . . . . ?
O1 Fe1 N4 C20 99.8(2) 2_666 . . . ?
N1 Fe1 N4 C20 -170.3(3) . . . . ?
N3 Fe1 N4 C20 -90.7(2) . . . . ?
N2 Fe1 N4 C20 -165.9(2) . . . . ?
