#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/01/4320164.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_4320164
loop_
_publ_author_name
'Tadashi J. Mizoguchi'
'Jane Kuzelka'
'Bernhard Spingler'
'Jennifer L. DuBois'
'Roman M. Davydov'
'Britt Hedman'
'Keith O. Hodgson'
'Stephen J. Lippard'
_publ_section_title
;
 Synthesis and Spectroscopic Studies of Non-Heme Diiron(III) Species with
 a Terminal Hydroperoxide Ligand: Models for Hemerythrin
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4662
_journal_page_last               4673
_journal_paper_doi               10.1021/ic010076b
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C71.5 H79 F3 Fe2 N4 O9 S'
_chemical_formula_weight         1339.15
_chemical_name_common            '[Fe2(OH)(Ph4DBA)(DPE)2(OTf)].1.5PhCH3'
_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                97.1060(10)
_cell_angle_beta                 96.2900(10)
_cell_angle_gamma                111.2940(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1852(2)
_cell_length_b                   14.6388(2)
_cell_length_c                   19.7878(3)
_cell_measurement_temperature    188(2)
_cell_volume                     3217.57(9)
_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      188(2)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_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  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20371
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.837457
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1406
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         14209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0680P)²+2.5138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                11469
_reflns_number_total             14209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010076b_2.cif
_cod_data_source_block           2
_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 
;
_cod_original_cell_volume        3217.57(8)
_cod_original_formula_sum        'C71.50 H79 F3 Fe2 N4 O9 S'
_cod_database_code               4320164
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
Fe1 Fe 0.65510(3) 0.76940(2) 0.688171(15) 0.02261(8) Uani 1 1 d . . .
Fe2 Fe 0.37298(3) 0.62608(2) 0.671703(15) 0.02159(8) Uani 1 1 d . . .
S1 S 0.27640(6) 0.76508(5) 0.56214(3) 0.03571(14) Uani 1 1 d . . .
F1 F 0.1258(2) 0.61873(16) 0.46680(12) 0.0787(7) Uani 1 1 d . . .
F2 F 0.04386(17) 0.6966(2) 0.53037(13) 0.0795(7) Uani 1 1 d . . .
F3 F 0.1338(2) 0.76261(17) 0.45189(10) 0.0724(6) Uani 1 1 d . . .
O1 O 0.51028(13) 0.68940(11) 0.62154(8) 0.0265(3) Uani 1 1 d . . .
O2 O 0.48898(14) 0.65971(11) 0.87083(8) 0.0270(3) Uani 1 1 d . . .
O3 O 0.65683(14) 0.65469(12) 0.74282(8) 0.0295(3) Uani 1 1 d . . .
O4 O 0.46218(13) 0.56002(11) 0.73497(8) 0.0252(3) Uani 1 1 d . . .
O5 O 0.61010(15) 0.83538(12) 0.77212(8) 0.0318(4) Uani 1 1 d . . .
O6 O 0.41446(14) 0.74265(11) 0.75853(8) 0.0269(3) Uani 1 1 d . . .
O7 O 0.26304(17) 0.69218(15) 0.60680(10) 0.0417(4) Uani 1 1 d . . .
O8 O 0.3677(2) 0.7720(2) 0.52042(12) 0.0602(6) Uani 1 1 d . . .
O9 O 0.2721(2) 0.85713(17) 0.59287(13) 0.0637(7) Uani 1 1 d . . .
N1 N 0.19749(16) 0.54940(14) 0.70324(10) 0.0265(4) Uani 1 1 d . . .
N2 N 0.30886(17) 0.48376(14) 0.59341(10) 0.0279(4) Uani 1 1 d . . .
N3 N 0.85085(17) 0.83576(15) 0.71386(10) 0.0299(4) Uani 1 1 d . . .
N4 N 0.68881(19) 0.90660(15) 0.63940(11) 0.0345(4) Uani 1 1 d . . .
C1 C 0.50958(19) 0.49691(17) 0.86006(11) 0.0263(4) Uani 1 1 d . . .
C2 C 0.4771(2) 0.40971(18) 0.88820(12) 0.0327(5) Uani 1 1 d . . .
H2A H 0.5117 0.3628 0.8758 0.039 Uiso 1 1 calc R . .
C3 C 0.3948(2) 0.38916(19) 0.93435(13) 0.0365(5) Uani 1 1 d . . .
H3A H 0.3739 0.3280 0.9511 0.044 Uiso 1 1 calc R . .
C4 C 0.3438(2) 0.4549(2) 0.95586(13) 0.0353(5) Uani 1 1 d . . .
H4A H 0.2867 0.4393 0.9860 0.042 Uiso 1 1 calc R . .
C5 C 0.3786(2) 0.54564(19) 0.93194(12) 0.0306(5) Uani 1 1 d . . .
C6 C 0.4614(2) 0.56442(17) 0.88651(11) 0.0270(4) Uani 1 1 d . . .
C7 C 0.41565(19) 0.79354(17) 0.89907(11) 0.0260(4) Uani 1 1 d . . .
C8 C 0.3365(2) 0.81816(19) 0.93599(13) 0.0347(5) Uani 1 1 d . . .
H8B H 0.3287 0.8800 0.9338 0.042 Uiso 1 1 calc R . .
C9 C 0.2679(2) 0.7544(2) 0.97629(14) 0.0402(6) Uani 1 1 d . . .
H9B H 0.2161 0.7749 1.0013 0.048 Uiso 1 1 calc R . .
C10 C 0.2735(2) 0.6628(2) 0.98063(13) 0.0380(6) Uani 1 1 d . . .
H10A H 0.2273 0.6208 1.0086 0.046 Uiso 1 1 calc R . .
C11 C 0.3492(2) 0.63353(18) 0.94268(12) 0.0304(5) Uani 1 1 d . . .
C12 C 0.4179(2) 0.69945(17) 0.90393(11) 0.0274(4) Uani 1 1 d . . .
C13 C 0.60038(19) 0.52239(16) 0.81007(11) 0.0254(4) Uani 1 1 d . . .
C14 C 0.50363(19) 0.86590(16) 0.86216(11) 0.0246(4) Uani 1 1 d . . .
C15 C 0.5705(2) 0.58762(16) 0.75935(11) 0.0236(4) Uani 1 1 d . . .
C16 C 0.51026(19) 0.80808(16) 0.79160(11) 0.0240(4) Uani 1 1 d . . .
C17 C 0.5939(2) 0.43352(18) 0.75669(12) 0.0334(5) Uani 1 1 d . . .
C18 C 0.6867(3) 0.4483(2) 0.71819(16) 0.0475(7) Uani 1 1 d . . .
H18A H 0.7564 0.5078 0.7302 0.057 Uiso 1 1 calc R . .
C19 C 0.6777(4) 0.3764(3) 0.66228(18) 0.0646(10) Uani 1 1 d . . .
H19A H 0.7402 0.3882 0.6357 0.077 Uiso 1 1 calc R . .
C20 C 0.5797(4) 0.2890(3) 0.64543(18) 0.0702(11) Uani 1 1 d . . .
H20A H 0.5752 0.2396 0.6080 0.084 Uiso 1 1 calc R . .
C21 C 0.4883(4) 0.2731(2) 0.68270(17) 0.0616(9) Uani 1 1 d . . .
H21A H 0.4205 0.2122 0.6712 0.074 Uiso 1 1 calc R . .
C22 C 0.4937(3) 0.3455(2) 0.73759(14) 0.0447(6) Uani 1 1 d . . .
H22A H 0.4284 0.3344 0.7620 0.054 Uiso 1 1 calc R . .
C23 C 0.7224(2) 0.5748(2) 0.85717(12) 0.0328(5) Uani 1 1 d . . .
C24 C 0.7927(2) 0.5211(3) 0.87469(15) 0.0465(7) Uani 1 1 d . . .
H24A H 0.7681 0.4531 0.8541 0.056 Uiso 1 1 calc R . .
C25 C 0.8986(3) 0.5666(4) 0.92219(18) 0.0644(11) Uani 1 1 d . . .
H25A H 0.9461 0.5298 0.9336 0.077 Uiso 1 1 calc R . .
C26 C 0.9338(3) 0.6640(4) 0.95225(19) 0.0702(12) Uani 1 1 d . . .
H26A H 1.0063 0.6948 0.9842 0.084 Uiso 1 1 calc R . .
C27 C 0.8657(3) 0.7185(3) 0.93691(16) 0.0586(9) Uani 1 1 d . . .
H27A H 0.8906 0.7860 0.9586 0.070 Uiso 1 1 calc R . .
C28 C 0.7595(2) 0.6736(2) 0.88902(14) 0.0424(6) Uani 1 1 d . . .
H28A H 0.7125 0.7110 0.8783 0.051 Uiso 1 1 calc R . .
C29 C 0.4611(2) 0.94928(17) 0.84426(12) 0.0292(5) Uani 1 1 d . . .
C30 C 0.4977(3) 1.0391(2) 0.88980(15) 0.0436(6) Uani 1 1 d . . .
H30A H 0.5465 1.0483 0.9329 0.052 Uiso 1 1 calc R . .
C31 C 0.4636(3) 1.1158(2) 0.87306(17) 0.0531(8) Uani 1 1 d . . .
H31A H 0.4903 1.1769 0.9047 0.064 Uiso 1 1 calc R . .
C32 C 0.3922(3) 1.1042(2) 0.81170(18) 0.0510(7) Uani 1 1 d . . .
H32A H 0.3698 1.1569 0.8004 0.061 Uiso 1 1 calc R . .
C33 C 0.3530(3) 1.0150(2) 0.76634(17) 0.0512(7) Uani 1 1 d . . .
H33A H 0.3029 1.0061 0.7238 0.061 Uiso 1 1 calc R . .
C34 C 0.3865(2) 0.9376(2) 0.78241(15) 0.0408(6) Uani 1 1 d . . .
H34A H 0.3581 0.8763 0.7509 0.049 Uiso 1 1 calc R . .
C35 C 0.6281(2) 0.91279(17) 0.90865(12) 0.0292(5) Uani 1 1 d . . .
C36 C 0.6507(3) 0.8870(2) 0.97163(15) 0.0445(6) Uani 1 1 d . . .
H36A H 0.5890 0.8360 0.9864 0.053 Uiso 1 1 calc R . .
C37 C 0.7618(3) 0.9335(3) 1.01451(18) 0.0575(8) Uani 1 1 d . . .
H37A H 0.7746 0.9141 1.0578 0.069 Uiso 1 1 calc R . .
C38 C 0.8521(3) 1.0066(3) 0.99443(18) 0.0567(8) Uani 1 1 d . . .
H38A H 0.9276 1.0384 1.0236 0.068 Uiso 1 1 calc R . .
C39 C 0.8326(3) 1.0337(2) 0.93147(18) 0.0540(8) Uani 1 1 d . . .
H39A H 0.8955 1.0839 0.9169 0.065 Uiso 1 1 calc R . .
C40 C 0.7219(2) 0.9885(2) 0.88882(15) 0.0419(6) Uani 1 1 d . . .
H40A H 0.7095 1.0091 0.8459 0.050 Uiso 1 1 calc R . .
C41 C 0.1379(3) 0.7073(2) 0.49991(16) 0.0478(7) Uani 1 1 d . . .
C42 C 0.1288(2) 0.6143(2) 0.71708(15) 0.0383(6) Uani 1 1 d . . .
H42A H 0.0865 0.6205 0.6733 0.046 Uiso 1 1 calc R . .
H42B H 0.1831 0.6816 0.7414 0.046 Uiso 1 1 calc R . .
C43 C 0.0409(4) 0.5636(4) 0.7617(3) 0.0891(16) Uani 1 1 d . . .
H43A H 0.0263 0.6135 0.7941 0.107 Uiso 1 1 calc R . .
H43B H -0.0361 0.5188 0.7328 0.107 Uiso 1 1 calc R . .
C44 C 0.0963(2) 0.5049(2) 0.80077(14) 0.0421(6) Uani 1 1 d . . .
H44A H 0.0412 0.4343 0.7941 0.050 Uiso 1 1 calc R . .
H44B H 0.1164 0.5328 0.8508 0.050 Uiso 1 1 calc R . .
C45 C 0.2090(2) 0.51428(19) 0.77047(12) 0.0326(5) Uani 1 1 d . . .
H45A H 0.2806 0.5626 0.8024 0.039 Uiso 1 1 calc R . .
H45B H 0.2171 0.4490 0.7631 0.039 Uiso 1 1 calc R . .
C46 C 0.1296(2) 0.46469(19) 0.64628(13) 0.0356(5) Uani 1 1 d . . .
H46A H 0.0967 0.4892 0.6076 0.043 Uiso 1 1 calc R . .
H46B H 0.0619 0.4162 0.6627 0.043 Uiso 1 1 calc R . .
C47 C 0.2099(2) 0.41362(18) 0.62108(13) 0.0360(5) Uani 1 1 d . . .
H47A H 0.2430 0.3893 0.6598 0.043 Uiso 1 1 calc R . .
H47B H 0.1625 0.3555 0.5845 0.043 Uiso 1 1 calc R . .
C48 C 0.2700(2) 0.4878(2) 0.52014(12) 0.0376(6) Uani 1 1 d . . .
H48A H 0.3231 0.5499 0.5072 0.045 Uiso 1 1 calc R . .
H48B H 0.1872 0.4853 0.5132 0.045 Uiso 1 1 calc R . .
C49 C 0.2773(3) 0.3958(2) 0.47613(15) 0.0506(7) Uani 1 1 d . . .
H49A H 0.1976 0.3410 0.4636 0.061 Uiso 1 1 calc R . .
H49B H 0.3086 0.4130 0.4333 0.061 Uiso 1 1 calc R . .
C50 C 0.3629(3) 0.3660(2) 0.52227(15) 0.0479(7) Uani 1 1 d . . .
H50A H 0.4307 0.3649 0.4993 0.057 Uiso 1 1 calc R . .
H50B H 0.3212 0.2994 0.5338 0.057 Uiso 1 1 calc R . .
C51 C 0.4060(2) 0.44640(19) 0.58713(13) 0.0356(5) Uani 1 1 d . . .
H51A H 0.4217 0.4181 0.6283 0.043 Uiso 1 1 calc R . .
H51B H 0.4805 0.5011 0.5827 0.043 Uiso 1 1 calc R . .
C52 C 0.8909(2) 0.8773(2) 0.78876(14) 0.0421(6) Uani 1 1 d . . .
H52A H 0.8419 0.8314 0.8165 0.051 Uiso 1 1 calc R . .
H52B H 0.8835 0.9424 0.7995 0.051 Uiso 1 1 calc R . .
C53 C 1.0218(3) 0.8894(3) 0.80489(18) 0.0586(8) Uani 1 1 d . . .
H53A H 1.0757 0.9596 0.8071 0.070 Uiso 1 1 calc R . .
H53B H 1.0380 0.8692 0.8496 0.070 Uiso 1 1 calc R . .
C54 C 1.0398(3) 0.8222(3) 0.7463(2) 0.0674(10) Uani 1 1 d . . .
H54A H 1.0724 0.7753 0.7641 0.081 Uiso 1 1 calc R . .
H54B H 1.0950 0.8617 0.7180 0.081 Uiso 1 1 calc R . .
C55 C 0.9140(2) 0.7660(2) 0.70395(18) 0.0488(7) Uani 1 1 d . . .
H55A H 0.9182 0.7493 0.6545 0.059 Uiso 1 1 calc R . .
H55B H 0.8723 0.7037 0.7209 0.059 Uiso 1 1 calc R . .
C56 C 0.8923(2) 0.9149(2) 0.67164(17) 0.0503(7) Uani 1 1 d . . .
H56A H 0.8920 0.8842 0.6241 0.060 Uiso 1 1 calc R . .
H56B H 0.9753 0.9603 0.6916 0.060 Uiso 1 1 calc R . .
C57 C 0.8138(3) 0.9734(2) 0.6691(2) 0.0548(8) Uani 1 1 d . . .
H57A H 0.8168 1.0069 0.7163 0.066 Uiso 1 1 calc R . .
H57B H 0.8431 1.0254 0.6405 0.066 Uiso 1 1 calc R . .
C58 C 0.6715(3) 0.8922(2) 0.56234(15) 0.0443(6) Uani 1 1 d . . .
H58A H 0.6046 0.8285 0.5421 0.053 Uiso 1 1 calc R . .
H58B H 0.7448 0.8910 0.5457 0.053 Uiso 1 1 calc R . .
C59 C 0.6439(4) 0.9795(3) 0.5413(2) 0.0719(11) Uani 1 1 d . . .
H59A H 0.7156 1.0296 0.5293 0.086 Uiso 1 1 calc R . .
H59B H 0.5789 0.9562 0.5009 0.086 Uiso 1 1 calc R . .
C60 C 0.6057(4) 1.0238(2) 0.6038(2) 0.0648(10) Uani 1 1 d . . .
H60A H 0.5255 1.0253 0.5913 0.078 Uiso 1 1 calc R . .
H60B H 0.6633 1.0925 0.6227 0.078 Uiso 1 1 calc R . .
C61 C 0.6037(3) 0.9553(2) 0.65625(16) 0.0452(6) Uani 1 1 d . . .
H61A H 0.6293 0.9941 0.7038 0.054 Uiso 1 1 calc R . .
H61B H 0.5222 0.9044 0.6527 0.054 Uiso 1 1 calc R . .
C1S C 1.0356(4) 1.2340(4) 0.7824(2) 0.0688(19) Uiso 0.50 1 d PG A 1
C2S C 0.9936(5) 1.2456(5) 0.84416(19) 0.095(5) Uiso 0.50 1 d PG A 1
C3S C 0.8840(6) 1.2550(6) 0.8439(2) 0.098(3) Uiso 0.50 1 d PG A 1
C4S C 0.8166(4) 1.2528(5) 0.7819(3) 0.083(2) Uiso 0.50 1 d PG A 1
C5S C 0.8587(4) 1.2412(4) 0.7202(2) 0.0627(18) Uiso 0.50 1 d PG A 1
C6S C 0.9682(4) 1.2318(4) 0.72044(19) 0.0535(15) Uiso 0.50 1 d PG A 1
C7S C 1.1538(5) 1.2191(6) 0.7907(4) 0.095(3) Uiso 0.50 1 d PG A 1
C8S C 0.8925(5) 1.2405(4) 0.7955(3) 0.101(3) Uiso 0.50 1 d PG B 2
C9S C 0.9114(5) 1.2279(5) 0.7275(2) 0.0625(18) Uiso 0.50 1 d PG B 2
C10S C 1.0170(6) 1.2198(5) 0.7132(3) 0.080(2) Uiso 0.50 1 d PG B 2
C11S C 1.1036(5) 1.2242(6) 0.7668(4) 0.124(4) Uiso 0.50 1 d PG B 2
C12S C 1.0847(7) 1.2367(9) 0.8347(4) 0.141(5) Uiso 0.50 1 d PG B 2
C13S C 0.9791(7) 1.2449(8) 0.8491(2) 0.153(10) Uiso 0.50 1 d PG B 2
C14S C 0.7361(6) 1.2314(8) 0.8073(5) 0.118(4) Uiso 0.50 1 d PG B 2
C21S C -0.0320(6) 0.9001(4) 0.4785(4) 0.103(2) Uani 1 1 d . . .
C22S C 0.0634(6) 0.9477(4) 0.5305(4) 0.100(2) Uani 1 1 d . . .
C23S C 0.0969(5) 1.0489(4) 0.5535(3) 0.1003(19) Uani 1 1 d . . .
C24S C 0.1857(8) 1.0902(7) 0.6016(4) 0.074(2) Uani 0.50 1 d P . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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 O5 109.38(7) . . ?
O1 Fe1 O3 96.51(7) . . ?
O5 Fe1 O3 88.70(7) . . ?
O1 Fe1 N3 149.56(7) . . ?
O5 Fe1 N3 100.68(7) . . ?
O3 Fe1 N3 88.67(7) . . ?
O1 Fe1 N4 93.66(7) . . ?
O5 Fe1 N4 90.78(8) . . ?
O3 Fe1 N4 169.39(7) . . ?
N3 Fe1 N4 81.01(8) . . ?
O1 Fe1 Fe2 35.63(4) . . ?
O5 Fe1 Fe2 79.81(5) . . ?
O3 Fe1 Fe2 76.26(4) . . ?
N3 Fe1 Fe2 164.92(5) . . ?
N4 Fe1 Fe2 114.07(5) . . ?
O1 Fe2 O4 96.34(6) . . ?
O1 Fe2 O6 99.72(6) . . ?
O4 Fe2 O6 87.19(6) . . ?
O1 Fe2 N1 167.02(7) . . ?
O4 Fe2 N1 93.64(7) . . ?
O6 Fe2 N1 89.02(6) . . ?
O1 Fe2 N2 90.64(6) . . ?
O4 Fe2 N2 87.56(7) . . ?
O6 Fe2 N2 168.85(7) . . ?
N1 Fe2 N2 81.50(7) . . ?
O1 Fe2 O7 88.16(6) . . ?
O4 Fe2 O7 175.50(6) . . ?
O6 Fe2 O7 92.24(7) . . ?
N1 Fe2 O7 81.88(7) . . ?
N2 Fe2 O7 92.23(7) . . ?
O1 Fe2 Fe1 34.23(4) . . ?
O4 Fe2 Fe1 75.73(4) . . ?
O6 Fe2 Fe1 71.81(4) . . ?
N1 Fe2 Fe1 158.26(5) . . ?
N2 Fe2 Fe1 116.28(5) . . ?
O7 Fe2 Fe1 108.34(5) . . ?
O9 S1 O8 116.43(17) . . ?
O9 S1 O7 115.36(14) . . ?
O8 S1 O7 113.38(13) . . ?
O9 S1 C41 103.65(14) . . ?
O8 S1 C41 103.56(15) . . ?
O7 S1 C41 101.91(13) . . ?
Fe1 O1 Fe2 110.15(7) . . ?
C12 O2 C6 106.26(17) . . ?
C15 O3 Fe1 128.92(14) . . ?
C15 O4 Fe2 130.39(14) . . ?
C16 O5 Fe1 127.12(15) . . ?
C16 O6 Fe2 133.63(14) . . ?
S1 O7 Fe2 141.23(12) . . ?
C46 N1 C45 111.14(19) . . ?
C46 N1 C42 110.84(19) . . ?
C45 N1 C42 102.06(18) . . ?
C46 N1 Fe2 105.66(14) . . ?
C45 N1 Fe2 112.86(14) . . ?
C42 N1 Fe2 114.43(14) . . ?
C47 N2 C51 111.3(2) . . ?
C47 N2 C48 110.83(19) . . ?
C51 N2 C48 101.68(18) . . ?
C47 N2 Fe2 104.11(13) . . ?
C51 N2 Fe2 110.99(14) . . ?
C48 N2 Fe2 118.09(15) . . ?
C56 N3 C52 111.0(2) . . ?
C56 N3 C55 110.2(2) . . ?
C52 N3 C55 101.3(2) . . ?
C56 N3 Fe1 106.78(15) . . ?
C52 N3 Fe1 111.19(15) . . ?
C55 N3 Fe1 116.33(16) . . ?
C57 N4 C58 110.1(2) . . ?
C57 N4 C61 110.9(2) . . ?
C58 N4 C61 102.6(2) . . ?
C57 N4 Fe1 105.10(15) . . ?
C58 N4 Fe1 117.31(16) . . ?
C61 N4 Fe1 110.95(16) . . ?
C2 C1 C6 114.0(2) . . ?
C2 C1 C13 123.6(2) . . ?
C6 C1 C13 122.16(19) . . ?
C1 C2 C3 122.2(2) . . ?
C4 C3 C2 121.9(2) . . ?
C3 C4 C5 117.9(2) . . ?
C4 C5 C6 118.9(2) . . ?
C4 C5 C11 135.2(2) . . ?
C6 C5 C11 105.9(2) . . ?
O2 C6 C1 124.46(19) . . ?
O2 C6 C5 110.7(2) . . ?
C1 C6 C5 124.8(2) . . ?
C8 C7 C12 114.6(2) . . ?
C8 C7 C14 123.7(2) . . ?
C12 C7 C14 121.45(19) . . ?
C7 C8 C9 122.0(2) . . ?
C10 C9 C8 121.9(2) . . ?
C9 C10 C11 118.1(2) . . ?
C12 C11 C10 118.6(2) . . ?
C12 C11 C5 106.0(2) . . ?
C10 C11 C5 135.4(2) . . ?
O2 C12 C11 111.1(2) . . ?
O2 C12 C7 124.2(2) . . ?
C11 C12 C7 124.8(2) . . ?
C23 C13 C1 104.65(17) . . ?
C23 C13 C17 113.55(19) . . ?
C1 C13 C17 115.25(19) . . ?
C23 C13 C15 113.79(18) . . ?
C1 C13 C15 110.75(17) . . ?
C17 C13 C15 99.17(17) . . ?
C7 C14 C35 109.35(18) . . ?
C7 C14 C29 111.66(18) . . ?
C35 C14 C29 109.81(18) . . ?
C7 C14 C16 109.11(17) . . ?
C35 C14 C16 110.70(17) . . ?
C29 C14 C16 106.18(17) . . ?
O4 C15 O3 127.3(2) . . ?
O4 C15 C13 114.91(18) . . ?
O3 C15 C13 117.46(19) . . ?
O6 C16 O5 126.4(2) . . ?
O6 C16 C14 117.01(18) . . ?
O5 C16 C14 116.53(19) . . ?
C22 C17 C18 118.0(3) . . ?
C22 C17 C13 123.6(2) . . ?
C18 C17 C13 117.7(2) . . ?
C19 C18 C17 120.5(3) . . ?
C20 C19 C18 120.6(3) . . ?
C19 C20 C21 119.7(3) . . ?
C20 C21 C22 120.7(3) . . ?
C17 C22 C21 120.5(3) . . ?
C28 C23 C24 118.5(3) . . ?
C28 C23 C13 120.7(2) . . ?
C24 C23 C13 120.5(2) . . ?
C25 C24 C23 120.6(3) . . ?
C26 C25 C24 119.8(3) . . ?
C25 C26 C27 121.0(3) . . ?
C26 C27 C28 119.5(4) . . ?
C23 C28 C27 120.6(3) . . ?
C30 C29 C34 117.8(2) . . ?
C30 C29 C14 120.5(2) . . ?
C34 C29 C14 121.8(2) . . ?
C29 C30 C31 120.9(3) . . ?
C32 C31 C30 120.8(3) . . ?
C31 C32 C33 119.3(3) . . ?
C32 C33 C34 120.6(3) . . ?
C29 C34 C33 120.7(3) . . ?
C36 C35 C40 117.1(2) . . ?
C36 C35 C14 122.6(2) . . ?
C40 C35 C14 120.2(2) . . ?
C35 C36 C37 121.9(3) . . ?
C38 C37 C36 120.3(3) . . ?
C37 C38 C39 119.3(3) . . ?
C38 C39 C40 120.8(3) . . ?
C39 C40 C35 120.6(3) . . ?
F2 C41 F1 108.6(3) . . ?
F2 C41 F3 106.6(2) . . ?
F1 C41 F3 106.6(3) . . ?
F2 C41 S1 111.2(2) . . ?
F1 C41 S1 112.0(2) . . ?
F3 C41 S1 111.6(2) . . ?
N1 C42 C43 105.7(2) . . ?
C44 C43 C42 106.3(3) . . ?
C43 C44 C45 104.9(2) . . ?
N1 C45 C44 107.3(2) . . ?
N1 C46 C47 110.5(2) . . ?
N2 C47 C46 110.4(2) . . ?
N2 C48 C49 106.2(2) . . ?
C50 C49 C48 104.8(2) . . ?
C49 C50 C51 104.4(2) . . ?
N2 C51 C50 106.3(2) . . ?
N3 C52 C53 106.4(2) . . ?
C54 C53 C52 105.5(2) . . ?
C53 C54 C55 104.1(3) . . ?
N3 C55 C54 105.3(2) . . ?
N3 C56 C57 111.3(2) . . ?
N4 C57 C56 110.2(2) . . ?
N4 C58 C59 107.2(3) . . ?
C60 C59 C58 105.6(3) . . ?
C59 C60 C61 105.2(3) . . ?
N4 C61 C60 106.4(3) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 113.8 . . ?
C6S C1S C7S 126.1 . . ?
C3S C2S C1S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C9S C8S C13S 120.0 . . ?
C9S C8S C14S 115.7 . . ?
C13S C8S C14S 123.6 . . ?
C10S C9S C8S 120.0 . . ?
C9S C10S C11S 120.0 . . ?
C12S C11S C10S 120.0 . . ?
C11S C12S C13S 120.0 . . ?
C12S C13S C8S 120.0 . . ?
C22S C21S C23S 122.2(6) . 2_576 ?
C21S C22S C23S 118.9(5) . . ?
C24S C23S C22S 116.9(7) . . ?
C24S C23S C21S 124.2(7) . 2_576 ?
C22S C23S C21S 118.8(6) . 2_576 ?
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 1.9572(16) . ?
Fe1 O5 2.0446(16) . ?
Fe1 O3 2.1118(16) . ?
Fe1 N3 2.196(2) . ?
Fe1 N4 2.259(2) . ?
Fe1 Fe2 3.2669(4) . ?
Fe2 O1 2.0270(15) . ?
Fe2 O4 2.1091(15) . ?
Fe2 O6 2.1394(15) . ?
Fe2 N1 2.2236(19) . ?
Fe2 N2 2.2594(19) . ?
Fe2 O7 2.2917(18) . ?
S1 O9 1.430(2) . ?
S1 O8 1.438(2) . ?
S1 O7 1.4439(19) . ?
S1 C41 1.824(3) . ?
F1 C41 1.327(4) . ?
F2 C41 1.321(4) . ?
F3 C41 1.330(4) . ?
O2 C12 1.383(3) . ?
O2 C6 1.394(3) . ?
O3 C15 1.258(3) . ?
O4 C15 1.250(3) . ?
O5 C16 1.255(3) . ?
O6 C16 1.254(3) . ?
N1 C46 1.482(3) . ?
N1 C45 1.495(3) . ?
N1 C42 1.497(3) . ?
N2 C47 1.481(3) . ?
N2 C51 1.484(3) . ?
N2 C48 1.490(3) . ?
N3 C56 1.484(3) . ?
N3 C52 1.486(3) . ?
N3 C55 1.492(3) . ?
N4 C57 1.484(3) . ?
N4 C58 1.494(3) . ?
N4 C61 1.499(4) . ?
C1 C2 1.398(3) . ?
C1 C6 1.399(3) . ?
C1 C13 1.541(3) . ?
C2 C3 1.407(3) . ?
C3 C4 1.373(4) . ?
C4 C5 1.399(3) . ?
C5 C6 1.400(3) . ?
C5 C11 1.453(4) . ?
C7 C8 1.391(3) . ?
C7 C12 1.403(3) . ?
C7 C14 1.531(3) . ?
C8 C9 1.403(4) . ?
C9 C10 1.380(4) . ?
C10 C11 1.399(3) . ?
C11 C12 1.399(3) . ?
C13 C23 1.536(3) . ?
C13 C17 1.543(3) . ?
C13 C15 1.569(3) . ?
C14 C35 1.549(3) . ?
C14 C29 1.552(3) . ?
C14 C16 1.567(3) . ?
C17 C22 1.389(4) . ?
C17 C18 1.400(4) . ?
C18 C19 1.395(5) . ?
C19 C20 1.368(6) . ?
C20 C21 1.369(6) . ?
C21 C22 1.399(4) . ?
C23 C28 1.388(4) . ?
C23 C24 1.403(4) . ?
C24 C25 1.395(5) . ?
C25 C26 1.365(6) . ?
C26 C27 1.379(6) . ?
C27 C28 1.401(4) . ?
C29 C30 1.390(3) . ?
C29 C34 1.395(4) . ?
C30 C31 1.394(4) . ?
C31 C32 1.367(5) . ?
C32 C33 1.379(5) . ?
C33 C34 1.395(4) . ?
C35 C36 1.375(4) . ?
C35 C40 1.405(4) . ?
C36 C37 1.397(4) . ?
C37 C38 1.363(5) . ?
C38 C39 1.375(5) . ?
C39 C40 1.391(4) . ?
C42 C43 1.507(4) . ?
C43 C44 1.504(5) . ?
C44 C45 1.526(3) . ?
C46 C47 1.520(4) . ?
C48 C49 1.547(4) . ?
C49 C50 1.527(5) . ?
C50 C51 1.529(3) . ?
C52 C53 1.531(4) . ?
C53 C54 1.515(5) . ?
C54 C55 1.536(4) . ?
C56 C57 1.499(5) . ?
C58 C59 1.528(4) . ?
C59 C60 1.521(6) . ?
C60 C61 1.527(4) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.5274 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
C8S C9S 1.3900 . ?
C8S C13S 1.3900 . ?
C8S C14S 1.9038 . ?
C9S C10S 1.3900 . ?
C10S C11S 1.3900 . ?
C11S C12S 1.3900 . ?
C12S C13S 1.3900 . ?
C21S C22S 1.367(9) . ?
C21S C23S 1.420(7) 2_576 ?
C22S C23S 1.386(8) . ?
C23S C24S 1.264(10) . ?
C23S C21S 1.420(7) 2_576 ?
