#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/46/4084639.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_4084639
loop_
_publ_author_name
'Song, Li-Cheng'
'Hu, Fu-Qiang'
'Zhao, Gao-Yu'
'Zhang, Ji-Wei'
'Zhang, Wei-Wei'
_publ_section_title
;
 Several New [Fe]Hydrogenase Model Complexes with a Single Fe Center
 Ligated to an Acylmethyl(hydroxymethyl)pyridine or
 Acylmethyl(hydroxy)pyridine Ligand
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6614
_journal_paper_doi               10.1021/om5009296
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C18.5 H16 Fe N O6'
_chemical_formula_weight         404.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.78(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.118(2)
_cell_length_b                   10.254(2)
_cell_length_c                   17.233(3)
_cell_measurement_reflns_used    5074
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2013
_cell_measurement_theta_min      1.9862
_cell_volume                     1870.8(7)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14294
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.9059
_exptl_absorpt_correction_T_min  0.8500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3275
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0759
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2626
_refine_ls_wR_factor_ref         0.2765
_reflns_number_gt                2712
_reflns_number_total             3275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5009296_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4084639--4084643.cif.
;
_cod_original_cell_volume        1870.8(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C18.50 H16 Fe N O6'
_cod_database_code               4084639
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Fe1 Fe -0.12360(6) 0.65654(7) 0.08303(4) 0.0477(4) Uani 1 1 d .
O1 O -0.0982(5) 0.3834(4) 0.1341(3) 0.0828(13) Uani 1 1 d .
O2 O -0.3862(5) 0.5913(6) 0.0148(4) 0.123(2) Uani 1 1 d U
O3 O -0.0798(4) 0.6641(3) -0.0271(2) 0.0599(10) Uani 1 1 d .
H3 H -0.0294 0.6032 -0.0424 0.072 Uiso 1 1 calc R
O4 O -0.1711(6) 0.6454(5) 0.2358(3) 0.0981(17) Uani 1 1 d U
O5 O 0.0536(3) 0.7092(3) 0.1377(2) 0.0562(9) Uani 1 1 d .
O6 O 0.1562(4) 0.5290(4) 0.1221(3) 0.0856(14) Uani 1 1 d .
N1 N -0.1479(4) 0.8407(4) 0.0536(3) 0.0521(10) Uani 1 1 d .
C1 C -0.1013(5) 0.4910(5) 0.1148(3) 0.0579(13) Uani 1 1 d .
C2 C -0.2837(6) 0.6192(7) 0.0395(4) 0.0704(15) Uani 1 1 d .
C3 C -0.1368(6) 0.7742(5) -0.0762(3) 0.0686(15) Uani 1 1 d .
H3A H -0.2197 0.7511 -0.1120 0.082 Uiso 1 1 calc R
H3B H -0.0850 0.8023 -0.1093 0.082 Uiso 1 1 calc R
C4 C -0.1474(5) 0.8809(6) -0.0197(3) 0.0617(13) Uani 1 1 d .
C5 C -0.1594(8) 1.0119(6) -0.0390(5) 0.089(2) Uani 1 1 d .
H5 H -0.1609 1.0408 -0.0905 0.107 Uiso 1 1 calc R
C6 C -0.1689(8) 1.0989(7) 0.0196(6) 0.102(2) Uani 1 1 d .
H6 H -0.1761 1.1876 0.0080 0.123 Uiso 1 1 calc R
C7 C -0.1679(7) 1.0555(6) 0.0948(5) 0.0862(19) Uani 1 1 d .
H7 H -0.1739 1.1145 0.1345 0.103 Uiso 1 1 calc R
C8 C -0.1579(5) 0.9250(5) 0.1114(3) 0.0636(14) Uani 1 1 d .
C9 C -0.1548(7) 0.8586(7) 0.1890(4) 0.084(2) Uani 1 1 d .
H9A H -0.2274 0.8860 0.2049 0.101 Uiso 1 1 calc R
H9B H -0.0794 0.8854 0.2316 0.101 Uiso 1 1 calc R
C10 C -0.1558(5) 0.7082(7) 0.1817(3) 0.0665(14) Uani 1 1 d .
C11 C 0.1519(5) 0.6434(5) 0.1470(3) 0.0522(12) Uani 1 1 d .
C12 C 0.2713(5) 0.7088(5) 0.1918(3) 0.0583(12) Uani 1 1 d .
C13 C 0.3864(7) 0.6596(7) 0.1875(7) 0.113(3) Uani 1 1 d .
H13 H 0.3876 0.5853 0.1569 0.136 Uiso 1 1 calc R
C14 C 0.4971(7) 0.7202(9) 0.2283(7) 0.131(3) Uani 1 1 d U
H14 H 0.5721 0.6918 0.2207 0.158 Uiso 1 1 calc R
C15 C 0.4997(8) 0.8240(8) 0.2810(7) 0.129(3) Uani 1 1 d U
H15 H 0.5760 0.8591 0.3127 0.155 Uiso 1 1 calc R
C16 C 0.3899(7) 0.8716(8) 0.2850(6) 0.104(3) Uani 1 1 d .
H16 H 0.3896 0.9428 0.3184 0.125 Uiso 1 1 calc R
C17 C 0.2746(5) 0.8154(5) 0.2391(4) 0.0658(14) Uani 1 1 d .
H17 H 0.1992 0.8519 0.2413 0.079 Uiso 1 1 calc R
C18 C 0.512(3) 1.009(2) 1.0962(12) 0.086(5) Uani 0.25 1 d PDU
C19 C 0.519(3) 0.8656(19) 1.0742(12) 0.088(5) Uani 0.25 1 d PDU
C20 C 0.480(3) 0.8324(16) 0.9842(13) 0.090(5) Uani 0.25 1 d PDU
C21 C 0.5004(18) 0.9336(19) 0.9257(11) 0.061(4) Uani 0.25 1 d PDU
C22 C 0.485(2) 1.0777(17) 0.9456(12) 0.075(4) Uani 0.25 1 d PDU
C23 C 0.483(2) 1.1114(18) 1.0313(13) 0.072(5) Uani 0.25 1 d PDU
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 Fe1 C1 87.2(3) . .
C2 Fe1 C10 90.0(3) . .
C1 Fe1 C10 92.1(3) . .
C2 Fe1 N1 93.3(3) . .
C1 Fe1 N1 177.2(2) . .
C10 Fe1 N1 85.1(2) . .
C2 Fe1 O5 175.4(2) . .
C1 Fe1 O5 95.1(2) . .
C10 Fe1 O5 86.0(2) . .
N1 Fe1 O5 84.18(16) . .
C2 Fe1 O3 96.1(2) . .
C1 Fe1 O3 105.35(19) . .
C10 Fe1 O3 161.7(2) . .
N1 Fe1 O3 77.35(16) . .
O5 Fe1 O3 87.05(15) . .
C3 O3 Fe1 112.3(3) . .
C3 O3 H3 123.9 . .
Fe1 O3 H3 123.9 . .
C11 O5 Fe1 128.0(3) . .
C4 N1 C8 121.9(5) . .
C4 N1 Fe1 120.4(4) . .
C8 N1 Fe1 117.6(4) . .
O1 C1 Fe1 174.0(5) . .
O2 C2 Fe1 176.6(6) . .
O3 C3 C4 107.5(4) . .
O3 C3 H3A 110.2 . .
C4 C3 H3A 110.2 . .
O3 C3 H3B 110.2 . .
C4 C3 H3B 110.2 . .
H3A C3 H3B 108.5 . .
N1 C4 C5 120.1(6) . .
N1 C4 C3 114.6(5) . .
C5 C4 C3 125.3(6) . .
C6 C5 C4 118.5(7) . .
C6 C5 H5 120.7 . .
C4 C5 H5 120.7 . .
C7 C6 C5 120.3(6) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C8 C7 C6 119.6(6) . .
C8 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
N1 C8 C7 119.5(6) . .
N1 C8 C9 112.7(5) . .
C7 C8 C9 127.8(6) . .
C8 C9 C10 112.6(5) . .
C8 C9 H9A 109.1 . .
C10 C9 H9A 109.1 . .
C8 C9 H9B 109.1 . .
C10 C9 H9B 109.1 . .
H9A C9 H9B 107.8 . .
O4 C10 C9 118.4(6) . .
O4 C10 Fe1 131.1(6) . .
C9 C10 Fe1 110.5(4) . .
O5 C11 O6 125.6(5) . .
O5 C11 C12 115.6(4) . .
O6 C11 C12 118.8(5) . .
C17 C12 C13 117.7(5) . .
C17 C12 C11 122.3(5) . .
C13 C12 C11 120.0(5) . .
C14 C13 C12 120.3(7) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C13 C14 C15 121.2(7) . .
C13 C14 H14 119.4 . .
C15 C14 H14 119.4 . .
C16 C15 C14 118.4(7) . .
C16 C15 H15 120.8 . .
C14 C15 H15 120.8 . .
C15 C16 C17 120.7(7) . .
C15 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
C12 C17 C16 121.3(6) . .
C12 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
C21 C18 C22 111(3) 3_677 3_677
C21 C18 C23 14(3) 3_677 .
C22 C18 C23 96.6(15) 3_677 .
C21 C18 C19 135(3) 3_677 .
C22 C18 C19 24.0(12) 3_677 .
C23 C18 C19 120.3(11) . .
C22 C19 C20 74(3) 3_677 .
C22 C19 C18 45(3) 3_677 .
C20 C19 C18 116.8(11) . .
C22 C19 C23 53(2) 3_677 3_677
C20 C19 C23 25.5(10) . 3_677
C18 C19 C23 97.9(12) . 3_677
C23 C20 C22 78(2) 3_677 3_677
C23 C20 C21 24(2) 3_677 .
C22 C20 C21 93.6(12) 3_677 .
C23 C20 C19 99(3) 3_677 .
C22 C20 C19 25.8(9) 3_677 .
C21 C20 C19 118.3(13) . .
C18 C21 C23 154(5) 3_677 3_677
C18 C21 C20 155(4) 3_677 .
C23 C21 C20 22(2) 3_677 .
C18 C21 C22 44(3) 3_677 .
C23 C21 C22 110(2) 3_677 .
C20 C21 C22 117.6(11) . .
C19 C22 C18 111(4) 3_677 3_677
C19 C22 C20 80(3) 3_677 3_677
C18 C22 C20 161(3) 3_677 3_677
C19 C22 C23 106(3) 3_677 .
C18 C22 C23 142.5(16) 3_677 .
C20 C22 C23 30.7(10) 3_677 .
C19 C22 C21 136(3) 3_677 .
C18 C22 C21 24.8(11) 3_677 .
C20 C22 C21 139.9(16) 3_677 .
C23 C22 C21 118.0(10) . .
C19 C22 C23 159(4) 3_677 3_677
C18 C22 C23 48.3(10) 3_677 3_677
C20 C22 C23 117.3(16) 3_677 3_677
C23 C22 C23 94.6(12) . 3_677
C21 C22 C23 23.5(9) . 3_677
C20 C23 C21 134(4) 3_677 3_677
C20 C23 C18 138(3) 3_677 .
C21 C23 C18 12(2) 3_677 .
C20 C23 C22 71(2) 3_677 .
C21 C23 C22 132(2) 3_677 .
C18 C23 C22 120.2(11) . .
C20 C23 C19 55(2) 3_677 3_677
C21 C23 C19 152(3) 3_677 3_677
C18 C23 C19 140.5(13) . 3_677
C22 C23 C19 20.6(8) . 3_677
C20 C23 C22 134(3) 3_677 3_677
C21 C23 C22 46.7(16) 3_677 3_677
C18 C23 C22 35.1(10) . 3_677
C22 C23 C22 85.4(12) . 3_677
C19 C23 C22 105.9(16) 3_677 3_677
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C2 1.750(6) .
Fe1 C1 1.777(5) .
Fe1 C10 1.915(5) .
Fe1 N1 1.952(4) .
Fe1 O5 1.982(3) .
Fe1 O3 2.100(4) .
O1 C1 1.150(6) .
O2 C2 1.125(7) .
O3 C3 1.436(6) .
O3 H3 0.9300 .
O4 C10 1.187(7) .
O5 C11 1.253(6) .
O6 C11 1.255(6) .
N1 C4 1.330(7) .
N1 C8 1.349(6) .
C3 C4 1.492(8) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.381(8) .
C5 C6 1.375(10) .
C5 H5 0.9300 .
C6 C7 1.368(11) .
C6 H6 0.9300 .
C7 C8 1.366(9) .
C7 H7 0.9300 .
C8 C9 1.491(9) .
C9 C10 1.546(9) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C11 C12 1.477(7) .
C12 C17 1.357(7) .
C12 C13 1.398(9) .
C13 C14 1.367(11) .
C13 H13 0.9300 .
C14 C15 1.394(12) .
C14 H14 0.9300 .
C15 C16 1.336(12) .
C15 H15 0.9300 .
C16 C17 1.408(8) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C21 0.69(2) 3_677
C18 C22 1.15(3) 3_677
C18 C23 1.496(10) .
C18 C19 1.527(10) .
C19 C22 0.67(2) 3_677
C19 C20 1.516(10) .
C19 C23 1.82(3) 3_677
C20 C23 0.80(2) 3_677
C20 C22 1.48(3) 3_677
C20 C21 1.511(10) .
C21 C18 0.69(2) 3_677
C21 C23 0.84(2) 3_677
C21 C22 1.537(10) .
C22 C19 0.67(2) 3_677
C22 C18 1.15(3) 3_677
C22 C20 1.48(3) 3_677
C22 C23 1.523(10) .
C22 C23 1.99(2) 3_677
C23 C20 0.80(2) 3_677
C23 C21 0.84(2) 3_677
C23 C19 1.82(3) 3_677
C23 C22 1.99(2) 3_677
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_4
C2 Fe1 O3 C3 69.1(4) . .
C1 Fe1 O3 C3 157.8(4) . .
C10 Fe1 O3 C3 -39.8(8) . .
N1 Fe1 O3 C3 -23.0(3) . .
O5 Fe1 O3 C3 -107.7(3) . .
C2 Fe1 O5 C11 155(3) . .
C1 Fe1 O5 C11 35.0(5) . .
C10 Fe1 O5 C11 126.8(5) . .
N1 Fe1 O5 C11 -147.8(4) . .
O3 Fe1 O5 C11 -70.2(4) . .
C2 Fe1 N1 C4 -85.3(4) . .
C1 Fe1 N1 C4 174(4) . .
C10 Fe1 N1 C4 -175.0(4) . .
O5 Fe1 N1 C4 98.5(4) . .
O3 Fe1 N1 C4 10.2(4) . .
C2 Fe1 N1 C8 98.3(4) . .
C1 Fe1 N1 C8 -2(4) . .
C10 Fe1 N1 C8 8.6(4) . .
O5 Fe1 N1 C8 -77.9(4) . .
O3 Fe1 N1 C8 -166.2(4) . .
C2 Fe1 C1 O1 -17(5) . .
C10 Fe1 C1 O1 73(5) . .
N1 Fe1 C1 O1 83(6) . .
O5 Fe1 C1 O1 159(5) . .
O3 Fe1 C1 O1 -113(5) . .
C1 Fe1 C2 O2 38(13) . .
C10 Fe1 C2 O2 -54(13) . .
N1 Fe1 C2 O2 -139(13) . .
O5 Fe1 C2 O2 -83(13) . .
O3 Fe1 C2 O2 143(13) . .
Fe1 O3 C3 C4 30.2(5) . .
C8 N1 C4 C5 -1.0(8) . .
Fe1 N1 C4 C5 -177.3(5) . .
C8 N1 C4 C3 -179.5(5) . .
Fe1 N1 C4 C3 4.2(6) . .
O3 C3 C4 N1 -22.9(7) . .
O3 C3 C4 C5 158.7(6) . .
N1 C4 C5 C6 1.3(10) . .
C3 C4 C5 C6 179.7(7) . .
C4 C5 C6 C7 -0.7(12) . .
C5 C6 C7 C8 -0.3(11) . .
C4 N1 C8 C7 0.0(8) . .
Fe1 N1 C8 C7 176.4(4) . .
C4 N1 C8 C9 -179.3(5) . .
Fe1 N1 C8 C9 -2.9(6) . .
C6 C7 C8 N1 0.7(9) . .
C6 C7 C8 C9 179.8(7) . .
N1 C8 C9 C10 -6.4(8) . .
C7 C8 C9 C10 174.4(5) . .
C8 C9 C10 O4 -169.7(6) . .
C8 C9 C10 Fe1 12.6(7) . .
C2 Fe1 C10 O4 78.3(7) . .
C1 Fe1 C10 O4 -8.9(7) . .
N1 Fe1 C10 O4 171.6(7) . .
O5 Fe1 C10 O4 -103.9(7) . .
O3 Fe1 C10 O4 -171.9(5) . .
C2 Fe1 C10 C9 -104.4(5) . .
C1 Fe1 C10 C9 168.4(5) . .
N1 Fe1 C10 C9 -11.1(4) . .
O5 Fe1 C10 C9 73.4(4) . .
O3 Fe1 C10 C9 5.4(9) . .
Fe1 O5 C11 O6 0.6(8) . .
Fe1 O5 C11 C12 -179.1(3) . .
O5 C11 C12 C17 17.9(8) . .
O6 C11 C12 C17 -161.8(6) . .
O5 C11 C12 C13 -163.4(7) . .
O6 C11 C12 C13 16.9(9) . .
C17 C12 C13 C14 -1.8(13) . .
C11 C12 C13 C14 179.5(8) . .
C12 C13 C14 C15 6.3(17) . .
C13 C14 C15 C16 -6.5(18) . .
C14 C15 C16 C17 2.2(17) . .
C13 C12 C17 C16 -2.4(11) . .
C11 C12 C17 C16 176.3(6) . .
C15 C16 C17 C12 2.2(14) . .
C21 C18 C19 C22 9(7) 3_677 3_677
C23 C18 C19 C22 9(5) . 3_677
C21 C18 C19 C20 -7(7) 3_677 .
C22 C18 C19 C20 -17(4) 3_677 .
C23 C18 C19 C20 -8(4) . .
C21 C18 C19 C23 11(6) 3_677 3_677
C22 C18 C19 C23 2(4) 3_677 3_677
C23 C18 C19 C23 10(3) . 3_677
C22 C19 C20 C23 34(5) 3_677 3_677
C18 C19 C20 C23 46(4) . 3_677
C18 C19 C20 C22 12(3) . 3_677
C23 C19 C20 C22 -34(5) 3_677 3_677
C22 C19 C20 C21 18(5) 3_677 .
C18 C19 C20 C21 30(3) . .
C23 C19 C20 C21 -15(2) 3_677 .
C23 C20 C21 C18 -112(11) 3_677 3_677
C22 C20 C21 C18 -64(8) 3_677 3_677
C19 C20 C21 C18 -72(8) . 3_677
C22 C20 C21 C23 48(5) 3_677 3_677
C19 C20 C21 C23 40(5) . 3_677
C23 C20 C21 C22 -74(6) 3_677 .
C22 C20 C21 C22 -26(3) 3_677 .
C19 C20 C21 C22 -34(3) . .
C18 C21 C22 C19 -10(7) 3_677 3_677
C23 C21 C22 C19 169(6) 3_677 3_677
C20 C21 C22 C19 -168(6) . 3_677
C23 C21 C22 C18 179(6) 3_677 3_677
C20 C21 C22 C18 -158(5) . 3_677
C18 C21 C22 C20 -159(6) 3_677 3_677
C23 C21 C22 C20 20(4) 3_677 3_677
C20 C21 C22 C20 43(4) . 3_677
C18 C21 C22 C23 173(5) 3_677 .
C23 C21 C22 C23 -8(4) 3_677 .
C20 C21 C22 C23 15(3) . .
C18 C21 C22 C23 -179(6) 3_677 3_677
C20 C21 C22 C23 23(2) . 3_677
C21 C18 C23 C20 75(11) 3_677 3_677
C22 C18 C23 C20 -103(4) 3_677 3_677
C19 C18 C23 C20 -107(4) . 3_677
C22 C18 C23 C21 -178(12) 3_677 3_677
C19 C18 C23 C21 179(12) . 3_677
C21 C18 C23 C22 170(11) 3_677 .
C22 C18 C23 C22 -8(4) 3_677 .
C19 C18 C23 C22 -11(4) . .
C21 C18 C23 C19 165(11) 3_677 3_677
C22 C18 C23 C19 -13(4) 3_677 3_677
C19 C18 C23 C19 -16(5) . 3_677
C21 C18 C23 C22 178(12) 3_677 3_677
C19 C18 C23 C22 -4(2) . 3_677
C19 C22 C23 C20 -35(5) 3_677 3_677
C18 C22 C23 C20 148(5) 3_677 3_677
C21 C22 C23 C20 143(3) . 3_677
C23 C22 C23 C20 140(3) 3_677 3_677
C19 C22 C23 C21 -168(5) 3_677 3_677
C18 C22 C23 C21 15(6) 3_677 3_677
C20 C22 C23 C21 -133(5) 3_677 3_677
C21 C22 C23 C21 10(5) . 3_677
C23 C22 C23 C21 7(3) 3_677 3_677
C19 C22 C23 C18 -171(4) 3_677 .
C18 C22 C23 C18 12(6) 3_677 .
C20 C22 C23 C18 -136(4) 3_677 .
C21 C22 C23 C18 8(3) . .
C23 C22 C23 C18 4(2) 3_677 .
C18 C22 C23 C19 -177(8) 3_677 3_677
C20 C22 C23 C19 35(5) 3_677 3_677
C21 C22 C23 C19 178(6) . 3_677
C23 C22 C23 C19 175(5) 3_677 3_677
C19 C22 C23 C22 -175(5) 3_677 3_677
C18 C22 C23 C22 8(4) 3_677 3_677
C20 C22 C23 C22 -140(3) 3_677 3_677
C21 C22 C23 C22 3.2(16) . 3_677
C23 C22 C23 C22 -0.002(2) 3_677 3_677
