#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:39:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179255 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/75/4317588.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_4317588
loop_
_publ_author_name
'Dongwhan Lee'
'Stephen J. Lippard'
_publ_section_title
;
 Synthetic Analogue of the {Fe2(μ-OH)2(μ-O2CR)}3+ Core of Soluble
 Methane Monooxygenase Hydroxylase via Synthesis and Dioxygen Reactivity
 of Carboxylate-Bridged Diiron(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              827
_journal_page_last               837
_journal_paper_doi               10.1021/ic011008s
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C93 H80 Fe2 N2 O8'
_chemical_formula_weight         1465.29
_chemical_name_common            '[Fe2(m-O2CArTol)3(O2CArTol)(N,N-Me2en)]'
_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                 94.248(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7733(14)
_cell_length_b                   22.470(3)
_cell_length_c                   27.074(3)
_cell_measurement_temperature    293(2)
_cell_volume                     7749.3(16)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_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  0.0792
_diffrn_reflns_av_sigmaI/netI    0.1301
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            48497
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.434
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         17723
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.1510
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.526
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                8793
_reflns_number_total             17723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011008s_1.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        7749.3(15)
_cod_database_code               4317588
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
Fe1 Fe 0.32115(4) 0.30590(2) 0.413475(19) 0.02647(14) Uani 1 1 d . . .
Fe2 Fe 0.25258(4) 0.22578(2) 0.32242(2) 0.02726(14) Uani 1 1 d . . .
N1N N 0.4093(3) 0.18173(19) 0.32988(17) 0.0465(10) Uani 1 1 d . . .
N2N N 0.2308(3) 0.15700(16) 0.26743(14) 0.0469(9) Uani 1 1 d . . .
O1A O 0.4785(2) 0.28031(11) 0.44702(10) 0.0316(6) Uani 1 1 d . . .
O2A O 0.39284(19) 0.35886(11) 0.47003(10) 0.0325(6) Uani 1 1 d . . .
O1B O 0.2257(2) 0.16868(11) 0.37849(10) 0.0339(6) Uani 1 1 d . . .
O2B O 0.2529(2) 0.23099(11) 0.44206(10) 0.0327(6) Uani 1 1 d . . .
O1C O 0.39892(19) 0.33306(11) 0.35202(9) 0.0307(6) Uani 1 1 d . . .
O2C O 0.3108(2) 0.29492(10) 0.28539(9) 0.0308(6) Uani 1 1 d . . .
O1D O 0.11110(19) 0.26686(11) 0.33292(9) 0.0314(6) Uani 1 1 d . . .
O2D O 0.18835(19) 0.33874(11) 0.37928(9) 0.0313(6) Uani 1 1 d . . .
C1A C 0.5247(4) 0.5673(2) 0.3519(2) 0.0673(15) Uani 1 1 d . . .
H1AA H 0.5289 0.6061 0.3669 0.101 Uiso 1 1 calc R . .
H1AB H 0.4539 0.5599 0.3390 0.101 Uiso 1 1 calc R . .
H1AC H 0.5707 0.5656 0.3255 0.101 Uiso 1 1 calc R . .
C2A C 0.5572(3) 0.52089(18) 0.39030(17) 0.0423(11) Uani 1 1 d . . .
C3A C 0.5839(3) 0.53648(19) 0.43887(17) 0.0438(11) Uani 1 1 d . . .
H3AA H 0.5849 0.5765 0.4476 0.053 Uiso 1 1 calc R . .
C4A C 0.6090(3) 0.49471(19) 0.47439(16) 0.0429(11) Uani 1 1 d . . .
H4AA H 0.6282 0.5067 0.5067 0.051 Uiso 1 1 calc R . .
C5A C 0.6060(3) 0.43418(17) 0.46276(15) 0.0328(9) Uani 1 1 d . . .
C6A C 0.5817(3) 0.41819(17) 0.41392(15) 0.0341(9) Uani 1 1 d . . .
H6AA H 0.5815 0.3782 0.4051 0.041 Uiso 1 1 calc R . .
C7A C 0.5578(3) 0.46080(18) 0.37819(16) 0.0377(10) Uani 1 1 d . . .
H7AA H 0.5419 0.4491 0.3455 0.045 Uiso 1 1 calc R . .
C8A C 0.6299(3) 0.38935(18) 0.50280(15) 0.0350(9) Uani 1 1 d . . .
C9A C 0.7199(3) 0.3969(2) 0.53481(17) 0.0492(12) Uani 1 1 d . . .
H9AA H 0.7634 0.4293 0.5304 0.059 Uiso 1 1 calc R . .
C10A C 0.7454(4) 0.3575(2) 0.57252(19) 0.0604(14) Uani 1 1 d . . .
H10A H 0.8064 0.3628 0.5930 0.072 Uiso 1 1 calc R . .
C11A C 0.6798(4) 0.3100(2) 0.57991(16) 0.0508(12) Uani 1 1 d . . .
H11A H 0.6967 0.2838 0.6059 0.061 Uiso 1 1 calc R . .
C12A C 0.5896(3) 0.30034(18) 0.54955(15) 0.0367(10) Uani 1 1 d . . .
C13A C 0.5660(3) 0.33968(17) 0.50971(14) 0.0306(9) Uani 1 1 d . . .
C14A C 0.4733(3) 0.32575(16) 0.47339(13) 0.0275(8) Uani 1 1 d . . .
C15A C 0.5175(3) 0.25242(18) 0.56261(14) 0.0368(10) Uani 1 1 d . . .
C16A C 0.5535(4) 0.1958(2) 0.57394(16) 0.0467(11) Uani 1 1 d . . .
H16A H 0.6235 0.1866 0.5703 0.056 Uiso 1 1 calc R . .
C17A C 0.4881(4) 0.1528(2) 0.59046(16) 0.0497(12) Uani 1 1 d . . .
H17A H 0.5154 0.1153 0.5982 0.060 Uiso 1 1 calc R . .
C18A C 0.3830(4) 0.1634(2) 0.59587(16) 0.0462(11) Uani 1 1 d . . .
C19A C 0.3464(4) 0.2197(2) 0.58337(18) 0.0511(12) Uani 1 1 d . . .
H19A H 0.2760 0.2285 0.5862 0.061 Uiso 1 1 calc R . .
C20A C 0.4112(3) 0.26288(19) 0.56695(16) 0.0433(11) Uani 1 1 d . . .
H20A H 0.3834 0.3001 0.5585 0.052 Uiso 1 1 calc R . .
C21A C 0.3123(4) 0.1170(2) 0.6159(2) 0.0657(15) Uani 1 1 d . . .
H21A H 0.3512 0.0809 0.6223 0.098 Uiso 1 1 calc R . .
H21B H 0.2544 0.1094 0.5921 0.098 Uiso 1 1 calc R . .
H21C H 0.2862 0.1312 0.6462 0.098 Uiso 1 1 calc R . .
C1B C -0.2466(3) 0.2852(2) 0.4247(2) 0.0566(13) Uani 1 1 d . . .
H1BA H -0.2811 0.2939 0.4542 0.085 Uiso 1 1 calc R . .
H1BB H -0.2960 0.2680 0.4003 0.085 Uiso 1 1 calc R . .
H1BC H -0.2189 0.3213 0.4119 0.085 Uiso 1 1 calc R . .
C2B C -0.1582(3) 0.24200(18) 0.43675(17) 0.0413(10) Uani 1 1 d . . .
C3B C -0.1345(3) 0.2225(2) 0.48502(18) 0.0505(12) Uani 1 1 d . . .
H3BA H -0.1756 0.2352 0.5099 0.061 Uiso 1 1 calc R . .
C4B C -0.0518(4) 0.1850(2) 0.49674(17) 0.0461(11) Uani 1 1 d . . .
H4BA H -0.0385 0.1721 0.5292 0.055 Uiso 1 1 calc R . .
C5B C 0.0132(3) 0.16570(17) 0.46024(15) 0.0352(9) Uani 1 1 d . . .
C6B C -0.0115(3) 0.18463(16) 0.41228(15) 0.0325(9) Uani 1 1 d . . .
H6BA H 0.0294 0.1719 0.3873 0.039 Uiso 1 1 calc R . .
C7B C -0.0952(3) 0.22197(17) 0.40044(16) 0.0351(9) Uani 1 1 d . . .
H7BA H -0.1097 0.2339 0.3678 0.042 Uiso 1 1 calc R . .
C8B C 0.1009(3) 0.12379(18) 0.47403(15) 0.0372(10) Uani 1 1 d . . .
C9B C 0.0807(4) 0.0740(2) 0.50292(18) 0.0508(12) Uani 1 1 d . . .
H9BA H 0.0143 0.0694 0.5144 0.061 Uiso 1 1 calc R . .
C10B C 0.1560(4) 0.0321(2) 0.5147(2) 0.0618(15) Uani 1 1 d . . .
H10B H 0.1409 -0.0004 0.5342 0.074 Uiso 1 1 calc R . .
C11B C 0.2536(4) 0.0380(2) 0.49762(19) 0.0541(13) Uani 1 1 d . . .
H11B H 0.3040 0.0089 0.5052 0.065 Uiso 1 1 calc R . .
C12B C 0.2792(3) 0.08692(17) 0.46907(16) 0.0386(10) Uani 1 1 d . . .
C13B C 0.2021(3) 0.13024(16) 0.45770(14) 0.0324(9) Uani 1 1 d . . .
C14B C 0.2283(3) 0.18137(16) 0.42413(15) 0.0295(9) Uani 1 1 d . . .
C15B C 0.3867(3) 0.09085(17) 0.45158(15) 0.0378(10) Uani 1 1 d . . .
C16B C 0.4298(4) 0.04202(18) 0.42852(18) 0.0507(12) Uani 1 1 d . . .
H16B H 0.3897 0.0078 0.4229 0.061 Uiso 1 1 calc R . .
C17B C 0.5313(4) 0.0436(2) 0.41390(19) 0.0523(12) Uani 1 1 d . . .
H17B H 0.5573 0.0109 0.3976 0.063 Uiso 1 1 calc R . .
C18B C 0.5944(3) 0.09241(19) 0.42297(16) 0.0406(10) Uani 1 1 d . . .
C19B C 0.5519(3) 0.14100(18) 0.44613(16) 0.0404(10) Uani 1 1 d . . .
H19B H 0.5928 0.1747 0.4524 0.048 Uiso 1 1 calc R . .
C20B C 0.4496(3) 0.14019(17) 0.46001(15) 0.0357(9) Uani 1 1 d . . .
H20B H 0.4230 0.1734 0.4753 0.043 Uiso 1 1 calc R . .
C21B C 0.7060(4) 0.0930(2) 0.4088(2) 0.0616(14) Uani 1 1 d . . .
H21D H 0.7215 0.0560 0.3933 0.092 Uiso 1 1 calc R . .
H21E H 0.7526 0.0984 0.4379 0.092 Uiso 1 1 calc R . .
H21F H 0.7152 0.1252 0.3861 0.092 Uiso 1 1 calc R . .
C1C C 0.0310(4) 0.5446(2) 0.3511(2) 0.0596(14) Uani 1 1 d . . .
H1CA H 0.0423 0.5454 0.3865 0.089 Uiso 1 1 calc R . .
H1CB H -0.0338 0.5244 0.3418 0.089 Uiso 1 1 calc R . .
H1CC H 0.0275 0.5846 0.3386 0.089 Uiso 1 1 calc R . .
C2C C 0.1208(3) 0.51198(18) 0.32947(18) 0.0418(11) Uani 1 1 d . . .
C3C C 0.1226(4) 0.50522(19) 0.27902(19) 0.0498(12) Uani 1 1 d . . .
H3CA H 0.0668 0.5194 0.2583 0.060 Uiso 1 1 calc R . .
C4C C 0.2059(3) 0.47774(18) 0.25855(17) 0.0438(11) Uani 1 1 d . . .
H4CA H 0.2056 0.4740 0.2243 0.053 Uiso 1 1 calc R . .
C5C C 0.2904(3) 0.45548(16) 0.28846(15) 0.0335(9) Uani 1 1 d . . .
C6C C 0.2864(3) 0.46043(17) 0.33957(16) 0.0379(10) Uani 1 1 d . . .
H6CA H 0.3407 0.4450 0.3606 0.045 Uiso 1 1 calc R . .
C7C C 0.2024(3) 0.48801(18) 0.35923(17) 0.0437(11) Uani 1 1 d . . .
H7CA H 0.2008 0.4905 0.3934 0.052 Uiso 1 1 calc R . .
C8C C 0.3845(3) 0.43228(16) 0.26512(14) 0.0319(9) Uani 1 1 d . . .
C9C C 0.4332(3) 0.46981(18) 0.23279(15) 0.0402(10) Uani 1 1 d . . .
H9CA H 0.4057 0.5077 0.2267 0.048 Uiso 1 1 calc R . .
C10C C 0.5200(4) 0.45266(18) 0.20982(16) 0.0450(11) Uani 1 1 d . . .
H10C H 0.5526 0.4790 0.1894 0.054 Uiso 1 1 calc R . .
C11C C 0.5587(3) 0.39590(17) 0.21730(15) 0.0380(10) Uani 1 1 d . . .
H11C H 0.6166 0.3838 0.2010 0.046 Uiso 1 1 calc R . .
C12C C 0.5129(3) 0.35634(16) 0.24878(14) 0.0308(9) Uani 1 1 d . . .
C13C C 0.4252(3) 0.37513(16) 0.27312(13) 0.0272(8) Uani 1 1 d . . .
C14C C 0.3744(3) 0.33137(15) 0.30682(14) 0.0247(8) Uani 1 1 d . . .
C15C C 0.5594(3) 0.29583(16) 0.25429(15) 0.0324(9) Uani 1 1 d . . .
C16C C 0.5645(4) 0.25939(18) 0.21277(16) 0.0437(11) Uani 1 1 d . . .
H16C H 0.5321 0.2715 0.1826 0.052 Uiso 1 1 calc R . .
C17C C 0.6170(4) 0.20562(19) 0.21585(19) 0.0521(13) Uani 1 1 d . . .
H17C H 0.6187 0.1818 0.1878 0.063 Uiso 1 1 calc R . .
C18C C 0.6670(3) 0.18671(18) 0.26015(19) 0.0465(12) Uani 1 1 d . . .
C19C C 0.6605(3) 0.22184(18) 0.30154(18) 0.0436(11) Uani 1 1 d . . .
H19C H 0.6924 0.2091 0.3317 0.052 Uiso 1 1 calc R . .
C20C C 0.6072(3) 0.27592(17) 0.29921(15) 0.0345(9) Uani 1 1 d . . .
H20C H 0.6034 0.2988 0.3277 0.041 Uiso 1 1 calc R . .
C21C C 0.7303(4) 0.1298(2) 0.2622(2) 0.0758(18) Uani 1 1 d . . .
H21G H 0.7597 0.1234 0.2954 0.114 Uiso 1 1 calc R . .
H21H H 0.7858 0.1329 0.2403 0.114 Uiso 1 1 calc R . .
H21I H 0.6855 0.0970 0.2522 0.114 Uiso 1 1 calc R . .
C1D C 0.0121(5) 0.2404(3) 0.1211(2) 0.0842(19) Uani 1 1 d . . .
H1DA H 0.0777 0.2536 0.1097 0.126 Uiso 1 1 calc R . .
H1DB H -0.0442 0.2516 0.0974 0.126 Uiso 1 1 calc R . .
H1DC H 0.0132 0.1979 0.1247 0.126 Uiso 1 1 calc R . .
C2D C -0.0042(4) 0.2691(2) 0.17062(16) 0.0511(12) Uani 1 1 d . . .
C3D C -0.0929(4) 0.2585(2) 0.19494(18) 0.0579(13) Uani 1 1 d . . .
H3DA H -0.1440 0.2330 0.1807 0.070 Uiso 1 1 calc R . .
C4D C -0.1080(3) 0.2842(2) 0.23944(17) 0.0484(12) Uani 1 1 d . . .
H4DA H -0.1691 0.2761 0.2548 0.058 Uiso 1 1 calc R . .
C5D C -0.0343(3) 0.32218(17) 0.26209(14) 0.0339(9) Uani 1 1 d . . .
C6D C 0.0565(3) 0.33328(19) 0.23853(16) 0.0424(10) Uani 1 1 d . . .
H6DA H 0.1081 0.3583 0.2531 0.051 Uiso 1 1 calc R . .
C7D C 0.0700(4) 0.3069(2) 0.19318(17) 0.0519(12) Uani 1 1 d . . .
H7DA H 0.1307 0.3149 0.1775 0.062 Uiso 1 1 calc R . .
C8D C -0.0565(3) 0.35306(17) 0.30917(15) 0.0329(9) Uani 1 1 d . . .
C9D C -0.1486(3) 0.3864(2) 0.30730(17) 0.0458(11) Uani 1 1 d . . .
H9DA H -0.1919 0.3877 0.2781 0.055 Uiso 1 1 calc R . .
C10D C -0.1765(3) 0.4177(2) 0.34870(18) 0.0497(12) Uani 1 1 d . . .
H10D H -0.2377 0.4403 0.3472 0.060 Uiso 1 1 calc R . .
C11D C -0.1128(3) 0.41498(18) 0.39194(16) 0.0423(11) Uani 1 1 d . . .
H11D H -0.1328 0.4352 0.4197 0.051 Uiso 1 1 calc R . .
C12D C -0.0195(3) 0.38279(16) 0.39537(15) 0.0317(9) Uani 1 1 d . . .
C13D C 0.0089(3) 0.35119(16) 0.35281(14) 0.0302(9) Uani 1 1 d . . .
C14D C 0.1096(3) 0.31576(17) 0.35515(14) 0.0300(9) Uani 1 1 d . . .
C15D C 0.0407(3) 0.38185(17) 0.44429(14) 0.0320(9) Uani 1 1 d . . .
C16D C 0.0637(3) 0.43541(18) 0.46896(16) 0.0412(10) Uani 1 1 d . . .
H16D H 0.0445 0.4713 0.4538 0.049 Uiso 1 1 calc R . .
C17D C 0.1148(3) 0.43550(19) 0.51589(16) 0.0445(11) Uani 1 1 d . . .
H17D H 0.1297 0.4717 0.5316 0.053 Uiso 1 1 calc R . .
C18D C 0.1442(3) 0.3833(2) 0.53995(15) 0.0393(10) Uani 1 1 d . . .
C19D C 0.1221(3) 0.33040(18) 0.51494(15) 0.0378(10) Uani 1 1 d . . .
H19D H 0.1420 0.2946 0.5302 0.045 Uiso 1 1 calc R . .
C20D C 0.0717(3) 0.32919(18) 0.46837(15) 0.0353(9) Uani 1 1 d . . .
H20D H 0.0580 0.2929 0.4527 0.042 Uiso 1 1 calc R . .
C21D C 0.1960(4) 0.3847(2) 0.59174(16) 0.0509(12) Uani 1 1 d . . .
H21J H 0.2044 0.4252 0.6025 0.076 Uiso 1 1 calc R . .
H21K H 0.2636 0.3659 0.5921 0.076 Uiso 1 1 calc R . .
H21L H 0.1530 0.3637 0.6136 0.076 Uiso 1 1 calc R . .
C1N C 0.4124(4) 0.1321(2) 0.2946(2) 0.0592(14) Uani 1 1 d . . .
H1NB H 0.4568 0.1006 0.3089 0.071 Uiso 1 1 calc R . .
H1NC H 0.4418 0.1456 0.2646 0.071 Uiso 1 1 calc R . .
C2N C 0.3046(4) 0.1090(2) 0.28275(19) 0.0598(14) Uani 1 1 d . . .
H2NA H 0.3058 0.0799 0.2563 0.072 Uiso 1 1 calc R . .
H2NB H 0.2805 0.0891 0.3116 0.072 Uiso 1 1 calc R . .
C3N C 0.2528(5) 0.1797(3) 0.21823(19) 0.0788(18) Uani 1 1 d . . .
H3NA H 0.2426 0.1484 0.1942 0.118 Uiso 1 1 calc R . .
H3NB H 0.3242 0.1934 0.2191 0.118 Uiso 1 1 calc R . .
H3NC H 0.2062 0.2121 0.2093 0.118 Uiso 1 1 calc R . .
C4N C 0.1222(5) 0.1353(3) 0.2653(3) 0.091(2) Uani 1 1 d . . .
H4NA H 0.1129 0.1045 0.2408 0.137 Uiso 1 1 calc R . .
H4NB H 0.0749 0.1675 0.2568 0.137 Uiso 1 1 calc R . .
H4NC H 0.1076 0.1195 0.2971 0.137 Uiso 1 1 calc R . .
C1S C 1.0538(5) -0.0341(3) 0.6392(2) 0.0833(18) Uiso 1 1 d DU . .
C5S C 0.7897(8) 0.1039(5) 0.6074(4) 0.155(4) Uiso 1 1 d DU . .
C4S C 0.8096(12) 0.0633(6) 0.6463(5) 0.217(5) Uiso 1 1 d DU . .
C2S C 0.9647(13) -0.0008(8) 0.6305(7) 0.295(8) Uiso 1 1 d DU . .
C3S C 0.9112(16) 0.0401(9) 0.6510(8) 0.340(10) Uiso 1 1 d DU . .
H1X H 0.460(4) 0.202(2) 0.3270(17) 0.049(15) Uiso 1 1 d . . .
H2X H 0.418(4) 0.165(2) 0.359(2) 0.079(19) Uiso 1 1 d . . .
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
_geom_angle_publ_flag
O2D Fe1 O2B 96.09(10) . . ?
O2D Fe1 O1C 87.75(10) . . ?
O2B Fe1 O1C 140.56(10) . . ?
O2D Fe1 O2A 115.85(10) . . ?
O2B Fe1 O2A 111.20(10) . . ?
O1C Fe1 O2A 102.00(10) . . ?
O2D Fe1 O1A 172.19(10) . . ?
O2B Fe1 O1A 91.72(10) . . ?
O1C Fe1 O1A 86.10(10) . . ?
O2A Fe1 O1A 60.96(9) . . ?
O2C Fe2 O1B 160.57(11) . . ?
O2C Fe2 O1D 94.74(10) . . ?
O1B Fe2 O1D 88.92(10) . . ?
O2C Fe2 N2N 104.04(12) . . ?
O1B Fe2 N2N 92.47(13) . . ?
O1D Fe2 N2N 110.29(13) . . ?
O2C Fe2 N1N 91.44(14) . . ?
O1B Fe2 N1N 81.53(14) . . ?
O1D Fe2 N1N 166.92(14) . . ?
N2N Fe2 N1N 79.22(15) . . ?
C1N N1N Fe2 110.2(3) . . ?
C2N N2N C4N 110.5(4) . . ?
C2N N2N C3N 110.3(4) . . ?
C4N N2N C3N 108.9(5) . . ?
C2N N2N Fe2 106.5(3) . . ?
C4N N2N Fe2 109.8(3) . . ?
C3N N2N Fe2 110.7(3) . . ?
C14A O1A Fe1 86.4(2) . . ?
C14A O2A Fe1 91.6(2) . . ?
C14B O1B Fe2 126.3(2) . . ?
C14B O2B Fe1 133.0(2) . . ?
C14C O1C Fe1 132.5(2) . . ?
C14C O2C Fe2 121.2(2) . . ?
C14D O1D Fe2 120.1(2) . . ?
C14D O2D Fe1 134.2(2) . . ?
C3A C2A C7A 117.8(4) . . ?
C3A C2A C1A 121.1(4) . . ?
C7A C2A C1A 121.0(4) . . ?
C4A C3A C2A 121.7(4) . . ?
C3A C4A C5A 120.7(4) . . ?
C6A C5A C4A 118.0(4) . . ?
C6A C5A C8A 122.5(3) . . ?
C4A C5A C8A 119.5(4) . . ?
C7A C6A C5A 120.8(4) . . ?
C6A C7A C2A 120.9(4) . . ?
C9A C8A C13A 118.2(4) . . ?
C9A C8A C5A 118.9(4) . . ?
C13A C8A C5A 122.9(4) . . ?
C10A C9A C8A 121.5(4) . . ?
C9A C10A C11A 119.6(4) . . ?
C12A C11A C10A 121.5(4) . . ?
C11A C12A C13A 118.6(4) . . ?
C11A C12A C15A 118.6(4) . . ?
C13A C12A C15A 122.6(4) . . ?
C8A C13A C12A 120.5(4) . . ?
C8A C13A C14A 120.8(3) . . ?
C12A C13A C14A 118.6(3) . . ?
O1A C14A O2A 121.1(3) . . ?
O1A C14A C13A 117.8(3) . . ?
O2A C14A C13A 121.1(3) . . ?
C16A C15A C20A 116.6(4) . . ?
C16A C15A C12A 121.5(4) . . ?
C20A C15A C12A 121.8(4) . . ?
C17A C16A C15A 121.4(4) . . ?
C16A C17A C18A 122.1(4) . . ?
C17A C18A C19A 116.5(4) . . ?
C17A C18A C21A 122.1(4) . . ?
C19A C18A C21A 121.3(4) . . ?
C20A C19A C18A 121.7(4) . . ?
C19A C20A C15A 121.6(4) . . ?
C3B C2B C7B 117.7(4) . . ?
C3B C2B C1B 121.0(4) . . ?
C7B C2B C1B 121.3(4) . . ?
C4B C3B C2B 121.5(4) . . ?
C3B C4B C5B 120.8(4) . . ?
C6B C5B C4B 117.5(4) . . ?
C6B C5B C8B 123.1(3) . . ?
C4B C5B C8B 119.4(4) . . ?
C7B C6B C5B 121.7(4) . . ?
C6B C7B C2B 120.8(4) . . ?
C9B C8B C13B 118.1(4) . . ?
C9B C8B C5B 118.6(4) . . ?
C13B C8B C5B 123.3(3) . . ?
C10B C9B C8B 121.7(4) . . ?
C9B C10B C11B 119.8(4) . . ?
C10B C11B C12B 121.3(4) . . ?
C11B C12B C13B 118.6(4) . . ?
C11B C12B C15B 118.8(4) . . ?
C13B C12B C15B 122.6(3) . . ?
C12B C13B C8B 120.5(3) . . ?
C12B C13B C14B 118.3(3) . . ?
C8B C13B C14B 121.1(3) . . ?
O2B C14B O1B 124.7(3) . . ?
O2B C14B C13B 120.3(4) . . ?
O1B C14B C13B 115.0(3) . . ?
C20B C15B C16B 117.5(4) . . ?
C20B C15B C12B 122.4(4) . . ?
C16B C15B C12B 120.0(4) . . ?
C17B C16B C15B 121.2(4) . . ?
C18B C17B C16B 121.3(4) . . ?
C17B C18B C19B 117.7(4) . . ?
C17B C18B C21B 121.1(4) . . ?
C19B C18B C21B 121.2(4) . . ?
C20B C19B C18B 121.3(4) . . ?
C15B C20B C19B 121.0(4) . . ?
C7C C2C C3C 117.9(4) . . ?
C7C C2C C1C 121.7(4) . . ?
C3C C2C C1C 120.4(4) . . ?
C4C C3C C2C 121.2(4) . . ?
C3C C4C C5C 120.9(4) . . ?
C6C C5C C4C 117.7(4) . . ?
C6C C5C C8C 122.6(4) . . ?
C4C C5C C8C 119.5(4) . . ?
C7C C6C C5C 120.4(4) . . ?
C2C C7C C6C 121.8(4) . . ?
C9C C8C C13C 118.4(4) . . ?
C9C C8C C5C 117.7(3) . . ?
C13C C8C C5C 123.9(3) . . ?
C10C C9C C8C 122.0(4) . . ?
C9C C10C C11C 119.3(4) . . ?
C10C C11C C12C 121.3(4) . . ?
C11C C12C C13C 118.8(3) . . ?
C11C C12C C15C 117.6(3) . . ?
C13C C12C C15C 123.7(3) . . ?
C8C C13C C12C 120.3(3) . . ?
C8C C13C C14C 121.2(3) . . ?
C12C C13C C14C 118.5(3) . . ?
O1C C14C O2C 125.4(3) . . ?
O1C C14C C13C 119.0(3) . . ?
O2C C14C C13C 115.6(3) . . ?
C20C C15C C16C 118.1(4) . . ?
C20C C15C C12C 121.8(3) . . ?
C16C C15C C12C 119.8(4) . . ?
C17C C16C C15C 121.0(4) . . ?
C16C C17C C18C 120.8(4) . . ?
C19C C18C C17C 118.5(4) . . ?
C19C C18C C21C 121.3(5) . . ?
C17C C18C C21C 120.2(5) . . ?
C18C C19C C20C 121.5(4) . . ?
C19C C20C C15C 120.1(4) . . ?
C7D C2D C3D 117.3(4) . . ?
C7D C2D C1D 121.2(5) . . ?
C3D C2D C1D 121.5(5) . . ?
C4D C3D C2D 121.7(5) . . ?
C3D C4D C5D 121.3(4) . . ?
C4D C5D C6D 118.2(4) . . ?
C4D C5D C8D 119.9(4) . . ?
C6D C5D C8D 121.7(4) . . ?
C7D C6D C5D 119.5(4) . . ?
C2D C7D C6D 122.0(4) . . ?
C9D C8D C13D 119.8(4) . . ?
C9D C8D C5D 115.6(4) . . ?
C13D C8D C5D 124.6(3) . . ?
C8D C9D C10D 120.6(4) . . ?
C11D C10D C9D 119.4(4) . . ?
C10D C11D C12D 122.0(4) . . ?
C11D C12D C13D 118.3(4) . . ?
C11D C12D C15D 116.9(3) . . ?
C13D C12D C15D 124.8(3) . . ?
C8D C13D C12D 119.9(3) . . ?
C8D C13D C14D 120.4(3) . . ?
C12D C13D C14D 119.7(3) . . ?
O1D C14D O2D 124.4(3) . . ?
O1D C14D C13D 119.0(3) . . ?
O2D C14D C13D 116.6(3) . . ?
C20D C15D C16D 117.7(4) . . ?
C20D C15D C12D 122.7(4) . . ?
C16D C15D C12D 119.5(4) . . ?
C17D C16D C15D 120.5(4) . . ?
C18D C17D C16D 121.7(4) . . ?
C17D C18D C19D 117.4(4) . . ?
C17D C18D C21D 120.5(4) . . ?
C19D C18D C21D 122.1(4) . . ?
C20D C19D C18D 122.0(4) . . ?
C19D C20D C15D 120.7(4) . . ?
N1N C1N C2N 109.7(4) . . ?
N2N C2N C1N 111.7(4) . . ?
C3S C4S C5S 115.4(16) . . ?
C3S C2S C1S 141(2) . . ?
C2S C3S C4S 138(2) . . ?
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 O2D 2.012(3) . ?
Fe1 O2B 2.072(2) . ?
Fe1 O1C 2.091(2) . ?
Fe1 O2A 2.096(3) . ?
Fe1 O1A 2.219(3) . ?
Fe2 O2C 2.021(2) . ?
Fe2 O1B 2.036(3) . ?
Fe2 O1D 2.068(2) . ?
Fe2 N2N 2.149(3) . ?
Fe2 N1N 2.229(4) . ?
N1N C1N 1.470(6) . ?
N2N C2N 1.471(6) . ?
N2N C4N 1.468(6) . ?
N2N C3N 1.473(6) . ?
O1A C14A 1.250(4) . ?
O2A C14A 1.266(4) . ?
O1B C14B 1.266(4) . ?
O2B C14B 1.247(4) . ?
O1C C14C 1.241(4) . ?
O2C C14C 1.264(4) . ?
O1D C14D 1.254(4) . ?
O2D C14D 1.268(5) . ?
C1A C2A 1.508(6) . ?
C2A C3A 1.379(6) . ?
C2A C7A 1.390(6) . ?
C3A C4A 1.365(6) . ?
C4A C5A 1.396(5) . ?
C5A C6A 1.383(5) . ?
C5A C8A 1.495(6) . ?
C6A C7A 1.379(6) . ?
C8A C9A 1.397(6) . ?
C8A C13A 1.403(5) . ?
C9A C10A 1.372(7) . ?
C10A C11A 1.382(7) . ?
C11A C12A 1.381(6) . ?
C12A C13A 1.410(5) . ?
C12A C15A 1.477(6) . ?
C13A C14A 1.516(5) . ?
C15A C16A 1.380(6) . ?
C15A C20A 1.391(6) . ?
C16A C17A 1.374(6) . ?
C17A C18A 1.381(6) . ?
C18A C19A 1.382(6) . ?
C18A C21A 1.507(6) . ?
C19A C20A 1.371(6) . ?
C1B C2B 1.506(6) . ?
C2B C3B 1.391(6) . ?
C2B C7B 1.391(5) . ?
C3B C4B 1.370(6) . ?
C4B C5B 1.405(6) . ?
C5B C6B 1.380(5) . ?
C5B C8B 1.490(6) . ?
C6B C7B 1.378(5) . ?
C8B C9B 1.400(5) . ?
C8B C13B 1.404(5) . ?
C9B C10B 1.367(6) . ?
C10B C11B 1.368(6) . ?
C11B C12B 1.396(5) . ?
C12B C13B 1.403(5) . ?
C12B C15B 1.488(5) . ?
C13B C14B 1.518(5) . ?
C15B C20B 1.378(5) . ?
C15B C16B 1.396(6) . ?
C16B C17B 1.384(6) . ?
C17B C18B 1.372(6) . ?
C18B C19B 1.389(6) . ?
C18B C21B 1.504(6) . ?
C19B C20B 1.386(5) . ?
C1C C2C 1.514(6) . ?
C2C C7C 1.380(6) . ?
C2C C3C 1.376(6) . ?
C3C C4C 1.381(6) . ?
C4C C5C 1.393(6) . ?
C5C C6C 1.393(6) . ?
C5C C8C 1.492(5) . ?
C6C C7C 1.379(5) . ?
C8C C9C 1.395(5) . ?
C8C C13C 1.396(5) . ?
C9C C10C 1.366(5) . ?
C10C C11C 1.377(6) . ?
C11C C12C 1.390(5) . ?
C12C C13C 1.406(5) . ?
C12C C15C 1.487(5) . ?
C13C C14C 1.519(5) . ?
C15C C20C 1.393(5) . ?
C15C C16C 1.396(5) . ?
C16C C17C 1.381(6) . ?
C17C C18C 1.384(7) . ?
C18C C19C 1.378(6) . ?
C18C C21C 1.510(6) . ?
C19C C20C 1.392(5) . ?
C1D C2D 1.516(6) . ?
C2D C7D 1.380(7) . ?
C2D C3D 1.374(6) . ?
C3D C4D 1.363(6) . ?
C4D C5D 1.380(6) . ?
C5D C6D 1.387(5) . ?
C5D C8D 1.497(5) . ?
C6D C7D 1.386(6) . ?
C8D C9D 1.393(5) . ?
C8D C13D 1.396(5) . ?
C9D C10D 1.392(6) . ?
C10D C11D 1.377(6) . ?
C11D C12D 1.392(5) . ?
C12D C13D 1.423(5) . ?
C12D C15D 1.482(6) . ?
C13D C14D 1.511(5) . ?
C15D C20D 1.394(5) . ?
C15D C16D 1.397(5) . ?
C16D C17D 1.385(6) . ?
C17D C18D 1.380(6) . ?
C18D C19D 1.387(6) . ?
C18D C21D 1.506(6) . ?
C19D C20D 1.373(6) . ?
C1N C2N 1.484(7) . ?
C1S C2S 1.368(13) . ?
C5S C4S 1.401(11) . ?
C4S C3S 1.396(13) . ?
C2S C3S 1.294(13) . ?
