#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/16/4311617.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_4311617
loop_
_publ_author_name
'Nizamuddin Shaikh'
'Sanchita Goswami'
'Anangamohan Panja'
'Xin-Yi Wang'
'Song Gao'
'Ray J. Butcher'
'Pradyot Banerjee'
_publ_section_title
;
 New Route to the Mixed Valence Semiquinone-Catecholate Based Mononuclear
 FeIII and Catecholate Based Dinuclear MnIII Complexes: First Experimental
 Evidence of Valence Tautomerism in an Iron Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5908
_journal_page_last               5918
_journal_paper_doi               10.1021/ic049579i
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C27.5 H21.5 Cl8 Fe N4.5 O4.5'
_chemical_formula_weight         826.44
_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                 92.19(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.33(2)
_cell_length_b                   28.72(8)
_cell_length_c                   10.81(2)
_cell_measurement_temperature    93(2)
_cell_volume                     2895(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      93(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0863
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            19443
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_T_max  0.862156
_exptl_absorpt_correction_T_min  0.222036
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.64
_refine_diff_density_max         1.329
_refine_diff_density_min         -2.600
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       0.0023(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1112P)²+16.3337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1986
_refine_ls_wR_factor_ref         0.2139
_reflns_number_gt                4910
_reflns_number_total             5823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049579isi20040331_044854.cif
_cod_data_source_block           pbsg2m
_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:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2894(12)
_cod_original_formula_sum        'C27.50 H21.50 Cl8 Fe N4.50 O4.50'
_cod_database_code               4311617
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe -0.35741(8) 1.13897(3) 1.42138(8) 0.0124(2) Uani 1 1 d . . .
Cl3A Cl -0.65906(14) 1.12957(5) 1.03142(13) 0.0177(3) Uani 1 1 d . . .
Cl4A Cl -0.91608(14) 1.13932(5) 1.14192(14) 0.0214(3) Uani 1 1 d . . .
Cl5A Cl -0.95211(14) 1.14056(6) 1.46495(15) 0.0249(4) Uani 1 1 d . . .
Cl6A Cl -0.73219(15) 1.13689(6) 1.67027(14) 0.0254(4) Uani 1 1 d . . .
Cl3B Cl -0.06364(14) 1.14553(5) 1.81309(13) 0.0169(3) Uani 1 1 d . . .
Cl4B Cl 0.03508(15) 1.05008(5) 1.89228(14) 0.0227(3) Uani 1 1 d . . .
Cl5B Cl -0.04320(16) 0.96673(5) 1.71162(15) 0.0250(4) Uani 1 1 d . . .
Cl6B Cl -0.21082(15) 0.98081(5) 1.44617(14) 0.0213(3) Uani 1 1 d . . .
O1A O -0.5022(4) 1.13516(13) 1.5259(4) 0.0159(8) Uani 1 1 d . . .
O2A O -0.4712(4) 1.12824(13) 1.2598(4) 0.0128(8) Uani 1 1 d . . .
O1B O -0.3004(4) 1.07509(13) 1.4201(4) 0.0150(8) Uani 1 1 d . . .
O2B O -0.2411(4) 1.14362(12) 1.5757(4) 0.0130(8) Uani 1 1 d . . .
N1 N -0.3737(5) 1.21072(17) 1.3959(5) 0.0183(10) Uani 1 1 d . . .
N2 N -0.2162(5) 1.15557(16) 1.2708(5) 0.0147(10) Uani 1 1 d . . .
H2N H -0.154(9) 1.146(3) 1.301(7) 0.03(2) Uiso 1 1 d . . .
N3 N -0.3153(5) 1.06621(16) 1.1439(5) 0.0147(9) Uani 1 1 d . . .
H3N H -0.306(6) 1.067(2) 1.230(6) 0.004(13) Uiso 1 1 d . . .
N4 N -0.4248(5) 1.05983(16) 0.8988(5) 0.0176(10) Uani 1 1 d . . .
C1 C -0.4704(7) 1.2342(2) 1.4287(7) 0.0263(14) Uani 1 1 d . . .
H1A H -0.5351 1.2219 1.4860 0.032 Uiso 1 1 calc R . .
C2 C -0.4894(8) 1.2779(2) 1.3860(8) 0.0357(17) Uani 1 1 d . . .
H2A H -0.5663 1.2956 1.4168 0.043 Uiso 1 1 calc R . .
C3 C -0.4053(8) 1.2979(2) 1.3020(8) 0.0345(17) Uani 1 1 d . . .
H3B H -0.4226 1.3285 1.2711 0.041 Uiso 1 1 calc R . .
C4 C -0.3068(7) 1.2743(2) 1.2689(6) 0.0249(13) Uani 1 1 d . . .
H4B H -0.2417 1.2857 1.2105 0.030 Uiso 1 1 calc R . .
C5 C -0.2922(6) 1.23064(19) 1.3185(5) 0.0171(11) Uani 1 1 d . . .
C6 C -0.1839(6) 1.2031(2) 1.2947(7) 0.0225(13) Uani 1 1 d . . .
H6A H -0.1141 1.2045 1.3660 0.027 Uiso 1 1 calc R . .
H6B H -0.1355 1.2158 1.2221 0.027 Uiso 1 1 calc R . .
C7 C -0.2398(6) 1.1454(2) 1.1217(6) 0.0181(12) Uani 1 1 d . . .
H7A H -0.3375 1.1557 1.0950 0.022 Uiso 1 1 calc R . .
H7B H -0.1705 1.1645 1.0765 0.022 Uiso 1 1 calc R . .
C8 C -0.2223(6) 1.0962(2) 1.0866(6) 0.0174(11) Uani 1 1 d . . .
H8A H -0.2375 1.0933 0.9958 0.021 Uiso 1 1 calc R . .
H8B H -0.1224 1.0865 1.1078 0.021 Uiso 1 1 calc R . .
C9 C -0.3134(6) 1.02070(19) 1.0807(6) 0.0182(12) Uani 1 1 d . . .
H9A H -0.3755 0.9989 1.1252 0.022 Uiso 1 1 calc R . .
H9B H -0.2144 1.0082 1.0866 0.022 Uiso 1 1 calc R . .
C10 C -0.3668(6) 1.02186(19) 0.9350(5) 0.0169(11) Uani 1 1 d . . .
C11 C -0.3577(6) 0.9855(2) 0.8469(6) 0.0209(12) Uani 1 1 d . . .
H11A H -0.3146 0.9571 0.8738 0.025 Uiso 1 1 calc R . .
C12 C -0.4107(7) 0.9884(2) 0.7152(6) 0.0250(13) Uani 1 1 d . . .
H12A H -0.4025 0.9625 0.6613 0.030 Uiso 1 1 calc R . .
C13 C -0.4685(6) 1.0273(2) 0.6755(6) 0.0225(13) Uani 1 1 d . . .
H13A H -0.5037 1.0319 0.5927 0.027 Uiso 1 1 calc R . .
C14 C -0.4734(6) 1.0621(2) 0.7695(6) 0.0213(12) Uani 1 1 d . . .
H14A H -0.5143 1.0910 0.7439 0.026 Uiso 1 1 calc R . .
C1A C -0.5989(6) 1.13428(18) 1.4447(6) 0.0155(11) Uani 1 1 d . . .
C2A C -0.5824(6) 1.13165(18) 1.2988(5) 0.0144(11) Uani 1 1 d . . .
C3A C -0.6813(6) 1.13256(18) 1.2092(5) 0.0140(11) Uani 1 1 d . . .
C4A C -0.7949(6) 1.13637(19) 1.2581(6) 0.0159(11) Uani 1 1 d . . .
C5A C -0.8114(6) 1.13760(19) 1.3999(6) 0.0169(12) Uani 1 1 d . . .
C6A C -0.7136(6) 1.13630(19) 1.4927(5) 0.0164(11) Uani 1 1 d . . .
C1B C -0.2227(5) 1.06734(18) 1.5237(5) 0.0130(11) Uani 1 1 d . . .
C2B C -0.1902(5) 1.10449(18) 1.6089(5) 0.0126(10) Uani 1 1 d . . .
C3B C -0.1086(5) 1.09869(19) 1.7198(5) 0.0144(11) Uani 1 1 d . . .
C4B C -0.0614(5) 1.0564(2) 1.7498(5) 0.0149(11) Uani 1 1 d . . .
C5B C -0.0942(6) 1.01957(18) 1.6686(6) 0.0166(11) Uani 1 1 d . . .
C6B C -0.1715(6) 1.02517(19) 1.5542(6) 0.0162(11) Uani 1 1 d . . .
O1D O -0.0387(14) 1.2567(6) 1.5305(16) 0.069(4) Uani 0.50 1 d P . .
N1D N 0.1601(18) 1.2512(6) 1.557(3) 0.086(8) Uani 0.50 1 d P . .
C1D C 0.057(3) 1.2525(8) 1.584(4) 0.104(12) Uani 0.50 1 d P . .
H1DA H 0.0448 1.2493 1.6703 0.124 Uiso 0.50 1 calc PR . .
C2D C 0.266(2) 1.2512(8) 1.638(3) 0.096(10) Uani 0.50 1 d P . .
H2DA H 0.2294 1.2464 1.7207 0.144 Uiso 0.50 1 calc PR . .
H2DB H 0.3165 1.2811 1.6351 0.144 Uiso 0.50 1 calc PR . .
H2DC H 0.3325 1.2259 1.6190 0.144 Uiso 0.50 1 calc PR . .
C3D C 0.170(2) 1.2586(9) 1.399(3) 0.078(7) Uani 0.50 1 d P . .
H3DA H 0.0728 1.2571 1.3608 0.117 Uiso 0.50 1 calc PR . .
H3DB H 0.2289 1.2338 1.3653 0.117 Uiso 0.50 1 calc PR . .
H3DC H 0.2125 1.2889 1.3821 0.117 Uiso 0.50 1 calc PR . .
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
O1A Fe O1B 99.34(18) . . ?
O1A Fe O2B 82.7(2) . . ?
O1B Fe O2B 85.80(17) . . ?
O1A Fe O2A 98.7(2) . . ?
O1B Fe O2A 89.10(17) . . ?
O2B Fe O2A 174.87(15) . . ?
O1A Fe N1 95.21(19) . . ?
O1B Fe N1 165.38(19) . . ?
O2B Fe N1 94.62(18) . . ?
O2A Fe N1 90.18(18) . . ?
O1A Fe N2 166.06(19) . . ?
O1B Fe N2 91.61(19) . . ?
O2B Fe N2 106.8(3) . . ?
O2A Fe N2 72.7(2) . . ?
N1 Fe N2 74.25(19) . . ?
O1A Fe C1A 32.6(2) . . ?
O1B Fe C1A 102.74(18) . . ?
O2B Fe C1A 115.3(2) . . ?
O2A Fe C1A 66.4(2) . . ?
N1 Fe C1A 90.33(19) . . ?
N2 Fe C1A 136.2(2) . . ?
O1A Fe C2A 71.7(3) . . ?
O1B Fe C2A 98.43(18) . . ?
O2B Fe C2A 154.43(19) . . ?
O2A Fe C2A 27.49(18) . . ?
N1 Fe C2A 87.51(18) . . ?
N2 Fe C2A 98.3(3) . . ?
C1A Fe C2A 39.2(2) . . ?
C5A Cl5A C6A 35.3(3) . . ?
C1A O1A Fe 95.7(4) . . ?
C2A O2A Fe 97.0(4) . . ?
C1B O1B Fe 107.3(3) . . ?
C2B O2B Fe 111.7(4) . . ?
C1 N1 C5 114.5(6) . . ?
C1 N1 Fe 125.0(5) . . ?
C5 N1 Fe 119.0(4) . . ?
C6 N2 C7 111.6(5) . . ?
C6 N2 Fe 101.8(4) . . ?
C7 N2 Fe 129.0(3) . . ?
C6 N2 H2N 98(7) . . ?
C7 N2 H2N 117(7) . . ?
Fe N2 H2N 94(7) . . ?
C8 N3 C9 109.0(5) . . ?
C8 N3 H3N 114(4) . . ?
C9 N3 H3N 118(4) . . ?
C10 N4 C14 116.6(5) . . ?
N1 C1 C2 121.1(7) . . ?
N1 C1 H1A 119.4 . . ?
C2 C1 H1A 119.4 . . ?
C1 C2 C3 123.7(7) . . ?
C1 C2 H2A 118.1 . . ?
C3 C2 H2A 118.1 . . ?
C4 C3 C2 115.3(7) . . ?
C4 C3 H3B 122.3 . . ?
C2 C3 H3B 122.3 . . ?
C3 C4 C5 117.7(7) . . ?
C3 C4 H4B 121.2 . . ?
C5 C4 H4B 121.2 . . ?
N1 C5 C6 109.7(6) . . ?
N1 C5 C4 127.6(6) . . ?
C6 C5 C4 122.7(6) . . ?
C5 C6 N2 117.1(5) . . ?
C5 C6 H6A 108.0 . . ?
N2 C6 H6A 108.0 . . ?
C5 C6 H6B 108.0 . . ?
N2 C6 H6B 108.0 . . ?
H6A C6 H6B 107.3 . . ?
C8 C7 N2 114.2(5) . . ?
C8 C7 H7A 108.7 . . ?
N2 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
N2 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N3 C8 C7 113.8(5) . . ?
N3 C8 H8A 108.8 . . ?
C7 C8 H8A 108.8 . . ?
N3 C8 H8B 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N3 C9 C10 114.8(5) . . ?
N3 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
N3 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.5 . . ?
N4 C10 C11 117.4(6) . . ?
N4 C10 C9 115.1(5) . . ?
C11 C10 C9 127.5(5) . . ?
C10 C11 C12 125.1(6) . . ?
C10 C11 H11A 117.5 . . ?
C12 C11 H11A 117.5 . . ?
C13 C12 C11 118.6(6) . . ?
C13 C12 H12A 120.7 . . ?
C11 C12 H12A 120.7 . . ?
C12 C13 C14 112.9(6) . . ?
C12 C13 H13A 123.6 . . ?
C14 C13 H13A 123.6 . . ?
C13 C14 N4 129.4(6) . . ?
C13 C14 H14A 115.3 . . ?
N4 C14 H14A 115.3 . . ?
C6A C1A O1A 109.2(6) . . ?
C6A C1A C2A 123.2(5) . . ?
O1A C1A C2A 127.6(5) . . ?
C6A C1A C5A 39.2(4) . . ?
O1A C1A C5A 148.3(5) . . ?
C2A C1A C5A 84.0(4) . . ?
C6A C1A Fe 160.0(5) . . ?
O1A C1A Fe 51.7(3) . . ?
C2A C1A Fe 76.1(3) . . ?
C5A C1A Fe 158.9(4) . . ?
O2A C2A C3A 110.7(6) . . ?
O2A C2A C1A 119.6(5) . . ?
C3A C2A C1A 129.7(5) . . ?
O2A C2A C4A 145.7(5) . . ?
C3A C2A C4A 35.0(3) . . ?
C1A C2A C4A 94.7(4) . . ?
O2A C2A Fe 55.5(3) . . ?
C3A C2A Fe 164.1(4) . . ?
C1A C2A Fe 64.7(3) . . ?
C4A C2A Fe 157.9(3) . . ?
C4A C3A C2A 106.4(6) . . ?
C4A C3A Cl3A 124.4(5) . . ?
C2A C3A Cl3A 129.1(5) . . ?
C3A C4A C5A 123.9(5) . . ?
C3A C4A Cl4A 104.9(5) . . ?
C5A C4A Cl4A 131.2(4) . . ?
C3A C4A C2A 38.6(4) . . ?
C5A C4A C2A 85.4(4) . . ?
Cl4A C4A C2A 143.5(4) . . ?
C6A C5A Cl5A 103.5(5) . . ?
C6A C5A C4A 130.9(5) . . ?
Cl5A C5A C4A 125.6(4) . . ?
C6A C5A C1A 35.0(3) . . ?
Cl5A C5A C1A 138.5(4) . . ?
C4A C5A C1A 95.9(4) . . ?
C1A C6A C5A 105.7(6) . . ?
C1A C6A Cl6A 122.8(5) . . ?
C5A C6A Cl6A 131.5(5) . . ?
C1A C6A Cl5A 146.9(5) . . ?
C5A C6A Cl5A 41.2(3) . . ?
Cl6A C6A Cl5A 90.4(2) . . ?
O1B C1B C6B 122.5(5) . . ?
O1B C1B C2B 120.8(5) . . ?
C6B C1B C2B 116.8(5) . . ?
O2B C2B C3B 122.1(5) . . ?
O2B C2B C1B 114.2(5) . . ?
C3B C2B C1B 123.6(5) . . ?
C4B C3B C2B 118.7(5) . . ?
C4B C3B Cl3B 120.0(5) . . ?
C2B C3B Cl3B 121.2(4) . . ?
C3B C4B C5B 118.3(5) . . ?
C3B C4B Cl4B 117.4(5) . . ?
C5B C4B Cl4B 124.3(4) . . ?
C4B C5B C6B 123.6(5) . . ?
C4B C5B Cl5B 117.6(5) . . ?
C6B C5B Cl5B 118.8(4) . . ?
C1B C6B C5B 118.9(5) . . ?
C1B C6B Cl6B 115.4(5) . . ?
C5B C6B Cl6B 125.7(4) . . ?
C1D N1D C2D 121(4) . . ?
C1D N1D C3D 111(3) . . ?
C2D N1D C3D 127(2) . . ?
N1D C1D O1D 130(5) . . ?
N1D C1D C2D 33(2) . . ?
O1D C1D C2D 162(4) . . ?
N1D C1D H1DA 115.1 . . ?
O1D C1D H1DA 115.1 . . ?
C2D C1D H1DA 82.0 . . ?
N1D C2D C1D 25.6(17) . . ?
N1D C2D H2DA 109.5 . . ?
C1D C2D H2DA 84.3 . . ?
N1D C2D H2DB 109.5 . . ?
C1D C2D H2DB 115.8 . . ?
H2DA C2D H2DB 109.5 . . ?
N1D C2D H2DC 109.5 . . ?
C1D C2D H2DC 124.5 . . ?
H2DA C2D H2DC 109.5 . . ?
H2DB C2D H2DC 109.5 . . ?
N1D C3D H3DA 109.5 . . ?
N1D C3D H3DB 109.5 . . ?
H3DA C3D H3DB 109.5 . . ?
N1D C3D H3DC 109.5 . . ?
H3DA C3D H3DC 109.5 . . ?
H3DB C3D H3DC 109.5 . . ?
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
Fe O1A 1.797(5) . ?
Fe O1B 1.910(6) . ?
Fe O2B 1.959(5) . ?
Fe O2A 2.032(5) . ?
Fe N1 2.084(7) . ?
Fe N2 2.185(6) . ?
Fe C1A 2.279(8) . ?
Fe C2A 2.448(7) . ?
Cl3A C3A 1.943(7) . ?
Cl4A C4A 1.659(7) . ?
Cl5A C5A 1.515(6) . ?
Cl5A C6A 2.237(8) . ?
Cl6A C6A 1.934(7) . ?
Cl3B C3B 1.724(6) . ?
Cl4B C4B 1.763(6) . ?
Cl5B C5B 1.652(7) . ?
Cl6B C6B 1.758(7) . ?
O1A C1A 1.235(7) . ?
O2A C2A 1.138(7) . ?
O1B C1B 1.330(7) . ?
O2B C2B 1.267(7) . ?
N1 C1 1.191(8) . ?
N1 C5 1.286(8) . ?
N2 C6 1.419(8) . ?
N2 C7 1.645(9) . ?
N2 H2N 0.72(8) . ?
N3 C8 1.385(8) . ?
N3 C9 1.475(8) . ?
N3 H3N 0.93(6) . ?
N4 C10 1.272(8) . ?
N4 C14 1.454(9) . ?
C1 C2 1.346(10) . ?
C1 H1A 0.9500 . ?
C2 C3 1.351(12) . ?
C2 H2A 0.9500 . ?
C3 C4 1.207(10) . ?
C3 H3B 0.9500 . ?
C4 C5 1.370(9) . ?
C4 H4B 0.9500 . ?
C5 C6 1.317(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.476(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.635(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.417(8) . ?
C11 C12 1.491(10) . ?
C11 H11A 0.9500 . ?
C12 C13 1.306(10) . ?
C12 H12A 0.9500 . ?
C13 C14 1.428(9) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C1A C6A 1.208(9) . ?
C1A C2A 1.593(9) . ?
C1A C5A 2.025(9) . ?
C2A C3A 1.312(8) . ?
C2A C4A 2.018(9) . ?
C3A C4A 1.207(9) . ?
C4A C5A 1.547(9) . ?
C5A C6A 1.331(9) . ?
C1B C6B 1.338(8) . ?
C1B C2B 1.434(8) . ?
C2B C3B 1.405(8) . ?
C3B C4B 1.329(8) . ?
C4B C5B 1.400(8) . ?
C5B C6B 1.417(9) . ?
O1D C1D 1.05(3) . ?
N1D C1D 1.02(3) . ?
N1D C2D 1.29(4) . ?
N1D C3D 1.72(4) . ?
C1D C2D 2.02(3) . ?
C1D H1DA 0.9500 . ?
C2D H2DA 0.9800 . ?
C2D H2DB 0.9800 . ?
C2D H2DC 0.9800 . ?
C3D H3DA 0.9800 . ?
C3D H3DB 0.9800 . ?
C3D H3DC 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N Cl5A 0.72(8) 2.54(8) 3.203(8) 156(8) 1_655
N3 H3N O1B 0.93(6) 2.06(6) 2.994(9) 173(5) .
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
O1B Fe O1A C1A -99.1(3) . . . . ?
O2B Fe O1A C1A 176.4(3) . . . . ?
O2A Fe O1A C1A -8.6(3) . . . . ?
N1 Fe O1A C1A 82.4(3) . . . . ?
N2 Fe O1A C1A 42.3(9) . . . . ?
C2A Fe O1A C1A -3.2(3) . . . . ?
O1A Fe O2A C2A 11.0(4) . . . . ?
O1B Fe O2A C2A 110.3(3) . . . . ?
O2B Fe O2A C2A 116.6(17) . . . . ?
N1 Fe O2A C2A -84.3(4) . . . . ?
N2 Fe O2A C2A -157.7(4) . . . . ?
C1A Fe O2A C2A 6.0(3) . . . . ?
O1A Fe O1B C1B -78.4(4) . . . . ?
O2B Fe O1B C1B 3.5(3) . . . . ?
O2A Fe O1B C1B -177.0(3) . . . . ?
N1 Fe O1B C1B 95.7(8) . . . . ?
N2 Fe O1B C1B 110.3(4) . . . . ?
C1A Fe O1B C1B -111.4(4) . . . . ?
C2A Fe O1B C1B -151.1(3) . . . . ?
O1A Fe O2B C2B 96.1(4) . . . . ?
O1B Fe O2B C2B -3.9(3) . . . . ?
O2A Fe O2B C2B -10.2(19) . . . . ?
N1 Fe O2B C2B -169.3(4) . . . . ?
N2 Fe O2B C2B -94.3(4) . . . . ?
C1A Fe O2B C2B 98.2(4) . . . . ?
C2A Fe O2B C2B 96.9(5) . . . . ?
O1A Fe N1 C1 -11.3(6) . . . . ?
O1B Fe N1 C1 174.6(6) . . . . ?
O2B Fe N1 C1 -94.3(6) . . . . ?
O2A Fe N1 C1 87.5(6) . . . . ?
N2 Fe N1 C1 159.5(6) . . . . ?
C1A Fe N1 C1 21.0(6) . . . . ?
C2A Fe N1 C1 60.1(6) . . . . ?
O1A Fe N1 C5 -176.2(4) . . . . ?
O1B Fe N1 C5 9.7(10) . . . . ?
O2B Fe N1 C5 100.7(5) . . . . ?
O2A Fe N1 C5 -77.4(5) . . . . ?
N2 Fe N1 C5 -5.5(4) . . . . ?
C1A Fe N1 C5 -143.9(5) . . . . ?
C2A Fe N1 C5 -104.8(5) . . . . ?
O1A Fe N2 C6 66.4(9) . . . . ?
O1B Fe N2 C6 -151.7(4) . . . . ?
O2B Fe N2 C6 -65.6(4) . . . . ?
O2A Fe N2 C6 119.7(4) . . . . ?
N1 Fe N2 C6 24.5(4) . . . . ?
C1A Fe N2 C6 97.9(4) . . . . ?
C2A Fe N2 C6 109.5(4) . . . . ?
O1A Fe N2 C7 -64.4(9) . . . . ?
O1B Fe N2 C7 77.5(4) . . . . ?
O2B Fe N2 C7 163.6(4) . . . . ?
O2A Fe N2 C7 -11.0(4) . . . . ?
N1 Fe N2 C7 -106.3(5) . . . . ?
C1A Fe N2 C7 -32.8(5) . . . . ?
C2A Fe N2 C7 -21.2(4) . . . . ?
C5 N1 C1 C2 0.2(10) . . . . ?
Fe N1 C1 C2 -165.4(6) . . . . ?
N1 C1 C2 C3 1.8(12) . . . . ?
C1 C2 C3 C4 -2.1(12) . . . . ?
C2 C3 C4 C5 0.5(10) . . . . ?
C1 N1 C5 C6 175.8(6) . . . . ?
Fe N1 C5 C6 -17.8(7) . . . . ?
C1 N1 C5 C4 -1.9(9) . . . . ?
Fe N1 C5 C4 164.5(5) . . . . ?
C3 C4 C5 N1 1.6(11) . . . . ?
C3 C4 C5 C6 -175.8(7) . . . . ?
N1 C5 C6 N2 45.3(8) . . . . ?
C4 C5 C6 N2 -136.8(7) . . . . ?
C7 N2 C6 C5 93.8(7) . . . . ?
Fe N2 C6 C5 -46.9(7) . . . . ?
C6 N2 C7 C8 159.3(5) . . . . ?
Fe N2 C7 C8 -73.7(6) . . . . ?
C9 N3 C8 C7 166.4(5) . . . . ?
N2 C7 C8 N3 59.0(7) . . . . ?
C8 N3 C9 C10 -61.7(6) . . . . ?
C14 N4 C10 C11 -1.1(7) . . . . ?
C14 N4 C10 C9 179.9(4) . . . . ?
N3 C9 C10 N4 -10.7(7) . . . . ?
N3 C9 C10 C11 170.4(5) . . . . ?
N4 C10 C11 C12 0.1(9) . . . . ?
C9 C10 C11 C12 179.0(5) . . . . ?
C10 C11 C12 C13 1.0(9) . . . . ?
C11 C12 C13 C14 -0.8(8) . . . . ?
C12 C13 C14 N4 -0.4(9) . . . . ?
C10 N4 C14 C13 1.4(9) . . . . ?
Fe O1A C1A C6A -173.3(4) . . . . ?
Fe O1A C1A C2A 5.9(6) . . . . ?
Fe O1A C1A C5A -169.6(7) . . . . ?
O1A Fe C1A C6A 18.8(12) . . . . ?
O1B Fe C1A C6A 106.2(13) . . . . ?
O2B Fe C1A C6A 14.9(14) . . . . ?
O2A Fe C1A C6A -170.4(14) . . . . ?
N1 Fe C1A C6A -80.4(13) . . . . ?
N2 Fe C1A C6A -147.7(13) . . . . ?
C2A Fe C1A C6A -166.0(15) . . . . ?
O1B Fe C1A O1A 87.4(3) . . . . ?
O2B Fe C1A O1A -3.9(4) . . . . ?
O2A Fe C1A O1A 170.8(4) . . . . ?
N1 Fe C1A O1A -99.2(3) . . . . ?
N2 Fe C1A O1A -166.5(3) . . . . ?
C2A Fe C1A O1A 175.2(5) . . . . ?
O1A Fe C1A C2A -175.2(5) . . . . ?
O1B Fe C1A C2A -87.7(3) . . . . ?
O2B Fe C1A C2A -179.1(2) . . . . ?
O2A Fe C1A C2A -4.4(2) . . . . ?
N1 Fe C1A C2A 85.7(3) . . . . ?
N2 Fe C1A C2A 18.4(4) . . . . ?
O1A Fe C1A C5A 164.7(11) . . . . ?
O1B Fe C1A C5A -107.9(9) . . . . ?
O2B Fe C1A C5A 160.8(8) . . . . ?
O2A Fe C1A C5A -24.6(8) . . . . ?
N1 Fe C1A C5A 65.5(9) . . . . ?
N2 Fe C1A C5A -1.8(10) . . . . ?
C2A Fe C1A C5A -20.2(8) . . . . ?
Fe O2A C2A C3A 171.2(4) . . . . ?
Fe O2A C2A C1A -9.1(5) . . . . ?
Fe O2A C2A C4A 171.0(7) . . . . ?
C6A C1A C2A O2A -177.4(6) . . . . ?
O1A C1A C2A O2A 3.5(8) . . . . ?
C5A C1A C2A O2A -178.9(5) . . . . ?
Fe C1A C2A O2A 8.3(5) . . . . ?
C6A C1A C2A C3A 2.2(9) . . . . ?
O1A C1A C2A C3A -176.9(6) . . . . ?
C5A C1A C2A C3A 0.8(6) . . . . ?
Fe C1A C2A C3A -172.1(6) . . . . ?
C6A C1A C2A C4A 2.6(6) . . . . ?
O1A C1A C2A C4A -176.5(5) . . . . ?
C5A C1A C2A C4A 1.1(3) . . . . ?
Fe C1A C2A C4A -171.7(3) . . . . ?
C6A C1A C2A Fe 174.3(6) . . . . ?
O1A C1A C2A Fe -4.8(5) . . . . ?
C5A C1A C2A Fe 172.8(3) . . . . ?
O1A Fe C2A O2A -168.5(4) . . . . ?
O1B Fe C2A O2A -71.4(4) . . . . ?
O2B Fe C2A O2A -169.3(3) . . . . ?
N1 Fe C2A O2A 95.2(4) . . . . ?
N2 Fe C2A O2A 21.5(4) . . . . ?
C1A Fe C2A O2A -171.2(5) . . . . ?
O1A Fe C2A C3A 159.9(16) . . . . ?
O1B Fe C2A C3A -103.0(15) . . . . ?
O2B Fe C2A C3A 159.1(14) . . . . ?
O2A Fe C2A C3A -31.6(14) . . . . ?
N1 Fe C2A C3A 63.6(15) . . . . ?
N2 Fe C2A C3A -10.1(16) . . . . ?
C1A Fe C2A C3A 157.2(17) . . . . ?
O1A Fe C2A C1A 2.7(3) . . . . ?
O1B Fe C2A C1A 99.9(3) . . . . ?
O2B Fe C2A C1A 1.9(5) . . . . ?
O2A Fe C2A C1A 171.2(5) . . . . ?
N1 Fe C2A C1A -93.6(3) . . . . ?
N2 Fe C2A C1A -167.3(3) . . . . ?
O1A Fe C2A C4A 25.1(8) . . . . ?
O1B Fe C2A C4A 122.2(8) . . . . ?
O2B Fe C2A C4A 24.3(10) . . . . ?
O2A Fe C2A C4A -166.4(10) . . . . ?
N1 Fe C2A C4A -71.2(8) . . . . ?
N2 Fe C2A C4A -144.9(8) . . . . ?
C1A Fe C2A C4A 22.4(7) . . . . ?
O2A C2A C3A C4A -179.8(5) . . . . ?
C1A C2A C3A C4A 0.6(8) . . . . ?
Fe C2A C3A C4A -152.3(14) . . . . ?
O2A C2A C3A Cl3A -0.6(7) . . . . ?
C1A C2A C3A Cl3A 179.7(4) . . . . ?
C4A C2A C3A Cl3A 179.1(8) . . . . ?
Fe C2A C3A Cl3A 26.9(18) . . . . ?
C2A C3A C4A C5A -2.3(8) . . . . ?
Cl3A C3A C4A C5A 178.6(4) . . . . ?
C2A C3A C4A Cl4A 178.0(4) . . . . ?
Cl3A C3A C4A Cl4A -1.2(6) . . . . ?
Cl3A C3A C4A C2A -179.2(7) . . . . ?
O2A C2A C4A C3A 0.4(8) . . . . ?
C1A C2A C4A C3A -179.5(6) . . . . ?
Fe C2A C4A C3A 160.2(10) . . . . ?
O2A C2A C4A C5A 178.5(8) . . . . ?
C3A C2A C4A C5A 178.1(6) . . . . ?
C1A C2A C4A C5A -1.4(4) . . . . ?
Fe C2A C4A C5A -21.7(9) . . . . ?
O2A C2A C4A Cl4A -2.8(12) . . . . ?
C3A C2A C4A Cl4A -3.2(6) . . . . ?
C1A C2A C4A Cl4A 177.2(5) . . . . ?
Fe C2A C4A Cl4A 157.0(6) . . . . ?
C6A Cl5A C5A C4A 179.8(8) . . . . ?
C6A Cl5A C5A C1A -0.5(4) . . . . ?
C3A C4A C5A C6A 2.1(10) . . . . ?
Cl4A C4A C5A C6A -178.2(5) . . . . ?
C2A C4A C5A C6A 0.7(7) . . . . ?
C3A C4A C5A Cl5A -177.6(5) . . . . ?
Cl4A C4A C5A Cl5A 2.0(8) . . . . ?
C2A C4A C5A Cl5A -179.1(4) . . . . ?
C3A C4A C5A C1A 2.5(6) . . . . ?
Cl4A C4A C5A C1A -177.8(4) . . . . ?
C2A C4A C5A C1A 1.1(3) . . . . ?
O1A C1A C5A C6A -5.6(9) . . . . ?
C2A C1A C5A C6A 178.0(6) . . . . ?
Fe C1A C5A C6A -162.3(11) . . . . ?
C6A C1A C5A Cl5A 0.8(6) . . . . ?
O1A C1A C5A Cl5A -4.8(12) . . . . ?
C2A C1A C5A Cl5A 178.8(5) . . . . ?
Fe C1A C5A Cl5A -161.5(6) . . . . ?
C6A C1A C5A C4A -179.5(6) . . . . ?
O1A C1A C5A C4A 175.0(8) . . . . ?
C2A C1A C5A C4A -1.4(4) . . . . ?
Fe C1A C5A C4A 18.2(10) . . . . ?
O1A C1A C6A C5A 176.9(5) . . . . ?
C2A C1A C6A C5A -2.3(7) . . . . ?
Fe C1A C6A C5A 161.4(11) . . . . ?
O1A C1A C6A Cl6A -3.4(7) . . . . ?
C2A C1A C6A Cl6A 177.4(4) . . . . ?
C5A C1A C6A Cl6A 179.7(8) . . . . ?
Fe C1A C6A Cl6A -18.9(16) . . . . ?
O1A C1A C6A Cl5A 176.3(6) . . . . ?
C2A C1A C6A Cl5A -3.0(11) . . . . ?
C5A C1A C6A Cl5A -0.6(5) . . . . ?
Fe C1A C6A Cl5A 160.7(8) . . . . ?
Cl5A C5A C6A C1A -179.5(4) . . . . ?
C4A C5A C6A C1A 0.7(8) . . . . ?
Cl5A C5A C6A Cl6A 0.8(7) . . . . ?
C4A C5A C6A Cl6A -179.0(4) . . . . ?
C1A C5A C6A Cl6A -179.7(8) . . . . ?
C4A C5A C6A Cl5A -179.8(8) . . . . ?
C1A C5A C6A Cl5A 179.5(4) . . . . ?
C5A Cl5A C6A C1A 0.9(8) . . . . ?
C5A Cl5A C6A Cl6A -179.4(5) . . . . ?
Fe O1B C1B C6B 176.8(4) . . . . ?
Fe O1B C1B C2B -3.0(6) . . . . ?
Fe O2B C2B C3B -177.0(4) . . . . ?
Fe O2B C2B C1B 3.2(5) . . . . ?
O1B C1B C2B O2B -0.2(7) . . . . ?
C6B C1B C2B O2B -180.0(5) . . . . ?
O1B C1B C2B C3B -179.9(5) . . . . ?
C6B C1B C2B C3B 0.2(8) . . . . ?
O2B C2B C3B C4B 178.5(5) . . . . ?
C1B C2B C3B C4B -1.7(8) . . . . ?
O2B C2B C3B Cl3B -4.1(7) . . . . ?
C1B C2B C3B Cl3B 175.7(4) . . . . ?
C2B C3B C4B C5B 0.5(8) . . . . ?
Cl3B C3B C4B C5B -176.9(4) . . . . ?
C2B C3B C4B Cl4B -177.8(4) . . . . ?
Cl3B C3B C4B Cl4B 4.8(6) . . . . ?
C3B C4B C5B C6B 2.0(8) . . . . ?
Cl4B C4B C5B C6B -179.8(4) . . . . ?
C3B C4B C5B Cl5B -176.3(4) . . . . ?
Cl4B C4B C5B Cl5B 1.9(7) . . . . ?
O1B C1B C6B C5B -177.6(5) . . . . ?
C2B C1B C6B C5B 2.2(8) . . . . ?
O1B C1B C6B Cl6B 1.3(7) . . . . ?
C2B C1B C6B Cl6B -178.9(4) . . . . ?
C4B C5B C6B C1B -3.5(8) . . . . ?
Cl5B C5B C6B C1B 174.8(4) . . . . ?
C4B C5B C6B Cl6B 177.8(4) . . . . ?
Cl5B C5B C6B Cl6B -4.0(7) . . . . ?
C2D N1D C1D O1D 172(3) . . . . ?
C3D N1D C1D O1D 1(4) . . . . ?
C3D N1D C1D C2D -171(3) . . . . ?
C3D N1D C2D C1D 169(4) . . . . ?
O1D C1D C2D N1D -21(7) . . . . ?
