#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/22/4322239.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_4322239
loop_
_publ_author_name
'Tadashi J. Mizoguchi'
'Roman M. Davydov'
'Stephen J. Lippard'
_publ_section_title
;
 Structural and Spectroscopic Comparisons between (μ-Oxo)- and
 (μ-Hydroxo)bis(μ-carboxylato)diiron(III) Complexes That Contain
 All-Oxygen-Donor Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4098
_journal_page_last               4103
_journal_paper_doi               10.1021/ic990303y
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C45 H50.5 F12 Fe2 N3.5 O16'
_chemical_formula_weight         1236.09
_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                109.0320(10)
_cell_angle_beta                 97.9750(10)
_cell_angle_gamma                115.6970(10)
_cell_formula_units_Z            2
_cell_length_a                   13.9442(3)
_cell_length_b                   15.2151(4)
_cell_length_c                   15.7164(3)
_cell_measurement_temperature    188(2)
_cell_volume                     2682.42(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.875
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16769
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.651
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1266
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         11687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0748P)²+1.8098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1372
_reflns_number_gt                9687
_reflns_number_total             11687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990303y.cif
_cod_data_source_block           testsad2
_cod_original_cell_volume        2682.41(10)
_cod_original_formula_sum        'C45 H50.50 F12 Fe2 N3.50 O16'
_cod_database_code               4322239
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 0.65878(3) 0.98806(3) 0.15979(2) 0.02499(9) Uani 1 1 d . . .
Fe2 Fe 0.83346(3) 1.18787(3) 0.35680(2) 0.02538(9) Uani 1 1 d . . .
O1 O 0.76340(14) 1.04799(14) 0.27342(12) 0.0278(3) Uani 1 1 d . . .
O2 O 0.55207(16) 0.84842(15) 0.16999(14) 0.0379(4) Uani 1 1 d . . .
O3 O 0.71763(16) 0.89415(15) 0.08378(14) 0.0360(4) Uani 1 1 d . . .
O4 O 0.99382(15) 1.21400(16) 0.39963(13) 0.0347(4) Uani 1 1 d . . .
O5 O 0.82165(15) 1.16081(16) 0.47731(13) 0.0339(4) Uani 1 1 d . . .
O6 O 0.53119(15) 0.91807(16) 0.02665(13) 0.0370(4) Uani 1 1 d . . .
O7 O 0.90955(15) 1.35174(15) 0.45149(13) 0.0364(4) Uani 1 1 d . . .
O101 O 0.75364(14) 1.10095(14) 0.11895(12) 0.0289(4) Uani 1 1 d . . .
O102 O 0.87705(15) 1.24090(15) 0.25804(13) 0.0324(4) Uani 1 1 d . . .
O103 O 0.70134(16) 1.22836(17) -0.00579(14) 0.0412(5) Uani 1 1 d . . .
O104 O 0.96510(17) 1.49217(17) 0.27789(15) 0.0456(5) Uani 1 1 d . . .
O201 O 0.56597(14) 1.04990(15) 0.21307(12) 0.0298(4) Uani 1 1 d . . .
O202 O 0.69006(14) 1.19154(14) 0.35011(13) 0.0303(4) Uani 1 1 d . . .
O203 O 0.41551(16) 1.15416(17) 0.13852(13) 0.0410(5) Uani 1 1 d . . .
O204 O 0.66715(18) 1.41221(18) 0.42872(15) 0.0480(5) Uani 1 1 d . . .
N101 N 0.83476(17) 1.36142(17) 0.13522(15) 0.0301(4) Uani 1 1 d . . .
N201 N 0.54026(18) 1.28322(18) 0.28382(15) 0.0324(5) Uani 1 1 d . . .
F1 F 0.3539(2) 0.6765(3) 0.1422(3) 0.1155(13) Uani 1 1 d . . .
F2 F 0.4828(3) 0.6872(3) 0.2368(2) 0.1206(13) Uani 1 1 d . . .
F3 F 0.4160(3) 0.5717(2) 0.0973(3) 0.1384(15) Uani 1 1 d . . .
F4 F 0.7507(3) 0.7803(3) -0.0745(2) 0.0995(10) Uani 1 1 d . . .
F5 F 0.7029(4) 0.6510(2) -0.0361(3) 0.1335(15) Uani 1 1 d . . .
F6 F 0.8477(3) 0.8001(4) 0.0501(2) 0.1242(13) Uani 1 1 d . . .
F7 F 1.21576(17) 1.3268(2) 0.4464(2) 0.0779(7) Uani 1 1 d . . .
F8 F 1.1786(2) 1.1806(2) 0.4548(3) 0.1131(12) Uani 1 1 d . . .
F9 F 1.24014(18) 1.3220(3) 0.57944(19) 0.1075(12) Uani 1 1 d . . .
F10 F 0.7911(3) 1.2019(3) 0.6466(2) 0.1052(10) Uani 1 1 d . . .
F11 F 0.9459(2) 1.2245(4) 0.7098(2) 0.167(2) Uani 1 1 d . . .
F12 F 0.8126(4) 1.0717(3) 0.6115(3) 0.1350(15) Uani 1 1 d . . .
C1 C 0.4445(3) 0.6714(3) 0.1502(3) 0.0635(10) Uani 1 1 d . . .
C2 C 0.5334(2) 0.7552(2) 0.1264(2) 0.0414(6) Uani 1 1 d . . .
C3 C 0.5849(3) 0.7204(3) 0.0650(3) 0.0528(8) Uani 1 1 d . . .
H3A H 0.5572 0.6452 0.0314 0.063 Uiso 1 1 calc R . .
C4 C 0.6765(3) 0.7944(2) 0.0522(2) 0.0395(6) Uani 1 1 d . . .
C5 C 0.7430(3) 0.7548(3) -0.0036(3) 0.0563(9) Uani 1 1 d . . .
C6 C 1.1731(2) 1.2683(3) 0.4909(2) 0.0475(7) Uani 1 1 d . . .
C7 C 1.0505(2) 1.2373(2) 0.48091(19) 0.0327(5) Uani 1 1 d . . .
C8 C 1.0145(2) 1.2327(3) 0.5580(2) 0.0394(6) Uani 1 1 d . . .
H8A H 1.0675 1.2578 0.6177 0.047 Uiso 1 1 calc R . .
C9 C 0.9011(2) 1.1914(2) 0.54776(19) 0.0359(6) Uani 1 1 d . . .
C10 C 0.8642(3) 1.1746(4) 0.6312(2) 0.0591(10) Uani 1 1 d . . .
C101 C 0.8502(2) 1.1822(2) 0.17063(18) 0.0280(5) Uani 1 1 d . . .
C102 C 0.8005(2) 1.2841(2) 0.04159(18) 0.0333(5) Uani 1 1 d . . .
C103 C 0.9457(2) 1.4261(2) 0.19928(19) 0.0352(6) Uani 1 1 d . . .
C104 C 0.9800(3) 1.1244(3) 0.1313(3) 0.0491(8) Uani 1 1 d . . .
H10A H 0.9156 1.0506 0.0947 0.074 Uiso 1 1 calc R . .
H10B H 1.0056 1.1380 0.1980 0.074 Uiso 1 1 calc R . .
H10C H 1.0414 1.1331 0.1049 0.074 Uiso 1 1 calc R . .
C105 C 0.8591(3) 1.2449(3) -0.1018(2) 0.0523(8) Uani 1 1 d . . .
H10D H 0.8540 1.3035 -0.1114 0.078 Uiso 1 1 calc R . .
H10E H 0.7859 1.1777 -0.1354 0.078 Uiso 1 1 calc R . .
H10F H 0.9162 1.2353 -0.1269 0.078 Uiso 1 1 calc R . .
C106 C 1.1496(3) 1.5180(3) 0.2208(3) 0.0571(9) Uani 1 1 d . . .
H10G H 1.1445 1.5759 0.2099 0.086 Uiso 1 1 calc R . .
H10H H 1.2091 1.5100 0.1989 0.086 Uiso 1 1 calc R . .
H10I H 1.1673 1.5360 0.2890 0.086 Uiso 1 1 calc R . .
C107 C 0.9442(2) 1.2060(2) 0.1256(2) 0.0331(5) Uani 1 1 d . . .
C108 C 0.9013(2) 1.1826(2) 0.0210(2) 0.0373(6) Uani 1 1 d . . .
H10J H 0.8260 1.1160 -0.0097 0.045 Uiso 1 1 calc R . .
H10K H 0.9524 1.1678 -0.0112 0.045 Uiso 1 1 calc R . .
C109 C 0.8924(2) 1.2737(2) 0.0047(2) 0.0374(6) Uani 1 1 d . . .
C110 C 1.0047(2) 1.3794(2) 0.0582(2) 0.0419(7) Uani 1 1 d . . .
H11A H 0.9995 1.4372 0.0459 0.050 Uiso 1 1 calc R . .
H11B H 1.0640 1.3710 0.0348 0.050 Uiso 1 1 calc R . .
C111 C 1.0364(2) 1.4113(2) 0.1651(2) 0.0395(6) Uani 1 1 d . . .
C112 C 1.0462(2) 1.3214(2) 0.1834(2) 0.0393(6) Uani 1 1 d . . .
H11C H 1.1135 1.3218 0.1695 0.047 Uiso 1 1 calc R . .
H11D H 1.0592 1.3394 0.2520 0.047 Uiso 1 1 calc R . .
C201 C 0.59234(19) 1.1131(2) 0.29883(17) 0.0268(5) Uani 1 1 d . . .
C202 C 0.5792(2) 1.3274(2) 0.38392(19) 0.0368(6) Uani 1 1 d . . .
C203 C 0.4381(2) 1.1878(2) 0.22428(19) 0.0325(5) Uani 1 1 d . . .
C204 C 0.5016(3) 0.9943(3) 0.3689(2) 0.0454(7) Uani 1 1 d . . .
H20A H 0.5759 1.0213 0.4125 0.068 Uiso 1 1 calc R . .
H20B H 0.4848 0.9341 0.3095 0.068 Uiso 1 1 calc R . .
H20C H 0.4442 0.9692 0.3987 0.068 Uiso 1 1 calc R . .
C205 C 0.5292(4) 1.3491(3) 0.5316(2) 0.0625(10) Uani 1 1 d . . .
H20D H 0.5121 1.4036 0.5266 0.094 Uiso 1 1 calc R . .
H20E H 0.6089 1.3845 0.5687 0.094 Uiso 1 1 calc R . .
H20F H 0.4821 1.3116 0.5635 0.094 Uiso 1 1 calc R . .
C206 C 0.2382(2) 1.0781(3) 0.2095(3) 0.0518(8) Uani 1 1 d . . .
H20G H 0.2237 1.1343 0.2054 0.078 Uiso 1 1 calc R . .
H20H H 0.1873 1.0386 0.2381 0.078 Uiso 1 1 calc R . .
H20I H 0.2254 1.0277 0.1455 0.078 Uiso 1 1 calc R . .
C207 C 0.5017(2) 1.0865(2) 0.34693(18) 0.0336(5) Uani 1 1 d . . .
C208 C 0.5320(2) 1.1812(3) 0.44041(19) 0.0405(6) Uani 1 1 d . . .
H20J H 0.6137 1.2179 0.4744 0.049 Uiso 1 1 calc R . .
H20K H 0.4916 1.1518 0.4806 0.049 Uiso 1 1 calc R . .
C209 C 0.5050(3) 1.2669(3) 0.4315(2) 0.0419(7) Uani 1 1 d . . .
C210 C 0.3834(3) 1.2112(3) 0.3710(2) 0.0452(7) Uani 1 1 d . . .
H21A H 0.3654 1.2659 0.3660 0.054 Uiso 1 1 calc R . .
H21B H 0.3339 1.1727 0.4018 0.054 Uiso 1 1 calc R . .
C211 C 0.3609(2) 1.1307(3) 0.2716(2) 0.0383(6) Uani 1 1 d . . .
C212 C 0.3848(2) 1.0431(2) 0.2787(2) 0.0364(6) Uani 1 1 d . . .
H21C H 0.3267 0.9978 0.2998 0.044 Uiso 1 1 calc R . .
H21D H 0.3770 0.9959 0.2143 0.044 Uiso 1 1 calc R . .
C301 C 0.6850(2) 1.3210(2) 0.20689(17) 0.0296(5) Uani 1 1 d . . .
H30A H 0.6926 1.2636 0.2120 0.036 Uiso 1 1 calc R . .
C302 C 0.7505(2) 1.3824(2) 0.16666(18) 0.0317(5) Uani 1 1 d . . .
C303 C 0.7402(3) 1.4658(2) 0.1568(2) 0.0419(6) Uani 1 1 d . . .
C304 C 0.6608(3) 1.4860(3) 0.1896(2) 0.0498(8) Uani 1 1 d . . .
H30B H 0.6519 1.5421 0.1829 0.060 Uiso 1 1 calc R . .
C305 C 0.5940(3) 1.4276(2) 0.2317(2) 0.0427(6) Uani 1 1 d . . .
C306 C 0.6079(2) 1.3450(2) 0.23969(19) 0.0329(5) Uani 1 1 d . . .
C307 C 0.8120(3) 1.5313(3) 0.1127(3) 0.0597(9) Uani 1 1 d . . .
H30C H 0.8623 1.5051 0.0941 0.090 Uiso 1 1 calc R . .
H30D H 0.8570 1.6076 0.1590 0.090 Uiso 1 1 calc R . .
H30E H 0.7636 1.5240 0.0562 0.090 Uiso 1 1 calc R . .
C308 C 0.5119(3) 1.4547(3) 0.2700(3) 0.0615(9) Uani 1 1 d . . .
H30F H 0.4733 1.4055 0.2974 0.092 Uiso 1 1 calc R . .
H30G H 0.4562 1.4467 0.2180 0.092 Uiso 1 1 calc R . .
H30H H 0.5528 1.5295 0.3193 0.092 Uiso 1 1 calc R . .
O1S O 1.12139(17) 1.49157(17) 0.57663(15) 0.0460(5) Uani 1 1 d . . .
C2S C 0.9323(15) 1.9847(15) 0.4690(14) 0.148(6) Uiso 0.50 1 d P . 1
C1S C 0.818(2) 1.9280(18) 0.4076(16) 0.169(7) Uiso 0.50 1 d P A 1
N1S N 0.7089(13) 1.8867(11) 0.3911(10) 0.143(4) Uiso 0.50 1 d P A 1
N2S N 0.7761(14) 1.7575(11) 0.2452(10) 0.063(3) Uiso 0.33 1 d P B 2
C3S C 0.8355(12) 1.8391(10) 0.2854(10) 0.057(3) Uiso 0.33 1 d P B 2
C4S C 0.942(2) 1.962(2) 0.320(2) 0.136(8) Uiso 0.33 1 d P B 2
N2SA N 0.735(3) 1.759(3) 0.269(2) 0.196(13) Uiso 0.33 1 d P C 3
C3SA C 0.7936(15) 1.8330(14) 0.3097(12) 0.075(4) Uiso 0.33 1 d P C 3
C4SA C 0.881(3) 1.944(3) 0.356(2) 0.158(10) Uiso 0.33 1 d P C 3
N2SB N 0.8094(14) 1.7611(13) 0.2334(11) 0.079(5) Uiso 0.33 1 d P D 4
C3SB C 0.8641(11) 1.8448(11) 0.2513(10) 0.064(3) Uiso 0.33 1 d P D 4
C4SB C 0.9469(11) 1.9524(11) 0.2643(11) 0.068(3) Uiso 0.33 1 d P D 4
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'
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 O101 94.23(7) . . ?
O1 Fe1 O201 94.17(7) . . ?
O101 Fe1 O201 100.54(7) . . ?
O1 Fe1 O2 95.62(8) . . ?
O101 Fe1 O2 167.03(8) . . ?
O201 Fe1 O2 87.16(8) . . ?
O1 Fe1 O3 96.69(8) . . ?
O101 Fe1 O3 86.33(7) . . ?
O201 Fe1 O3 166.69(7) . . ?
O2 Fe1 O3 84.15(8) . . ?
O1 Fe1 O6 178.29(8) . . ?
O101 Fe1 O6 86.40(7) . . ?
O201 Fe1 O6 84.15(7) . . ?
O2 Fe1 O6 84.01(8) . . ?
O3 Fe1 O6 84.93(8) . . ?
O1 Fe1 Fe2 27.62(5) . . ?
O101 Fe1 Fe2 76.99(5) . . ?
O201 Fe1 Fe2 76.48(5) . . ?
O2 Fe1 Fe2 115.23(6) . . ?
O3 Fe1 Fe2 116.41(6) . . ?
O6 Fe1 Fe2 151.50(6) . . ?
O1 Fe2 O202 94.38(7) . . ?
O1 Fe2 O102 93.26(7) . . ?
O202 Fe2 O102 99.74(7) . . ?
O1 Fe2 O4 98.48(8) . . ?
O202 Fe2 O4 164.98(8) . . ?
O102 Fe2 O4 87.29(7) . . ?
O1 Fe2 O5 96.24(8) . . ?
O202 Fe2 O5 86.87(7) . . ?
O102 Fe2 O5 167.99(8) . . ?
O4 Fe2 O5 84.06(7) . . ?
O1 Fe2 O7 177.55(7) . . ?
O202 Fe2 O7 83.42(7) . . ?
O102 Fe2 O7 86.06(8) . . ?
O4 Fe2 O7 83.84(8) . . ?
O5 Fe2 O7 84.74(8) . . ?
O1 Fe2 Fe1 27.56(5) . . ?
O202 Fe2 Fe1 76.38(5) . . ?
O102 Fe2 Fe1 76.14(5) . . ?
O4 Fe2 Fe1 118.38(6) . . ?
O5 Fe2 Fe1 115.38(5) . . ?
O7 Fe2 Fe1 150.17(5) . . ?
Fe1 O1 Fe2 124.82(9) . . ?
C2 O2 Fe1 128.34(19) . . ?
C4 O3 Fe1 128.59(18) . . ?
C7 O4 Fe2 127.63(16) . . ?
C9 O5 Fe2 126.83(16) . . ?
C101 O101 Fe1 124.40(15) . . ?
C101 O102 Fe2 125.91(16) . . ?
C201 O201 Fe1 125.17(15) . . ?
C201 O202 Fe2 125.43(16) . . ?
C102 N101 C103 125.5(2) . . ?
C102 N101 C302 117.5(2) . . ?
C103 N101 C302 116.9(2) . . ?
C203 N201 C202 125.1(2) . . ?
C203 N201 C306 117.7(2) . . ?
C202 N201 C306 117.1(2) . . ?
F1 C1 F2 107.0(4) . . ?
F1 C1 F3 108.0(4) . . ?
F2 C1 F3 105.1(4) . . ?
F1 C1 C2 112.0(3) . . ?
F2 C1 C2 110.9(3) . . ?
F3 C1 C2 113.3(4) . . ?
O2 C2 C3 128.7(3) . . ?
O2 C2 C1 113.1(3) . . ?
C3 C2 C1 118.1(3) . . ?
C4 C3 C2 120.4(3) . . ?
O3 C4 C3 128.2(3) . . ?
O3 C4 C5 112.8(3) . . ?
C3 C4 C5 118.9(3) . . ?
F4 C5 F5 108.1(4) . . ?
F4 C5 F6 104.9(4) . . ?
F5 C5 F6 105.2(4) . . ?
F4 C5 C4 112.5(3) . . ?
F5 C5 C4 114.1(3) . . ?
F6 C5 C4 111.3(3) . . ?
F7 C6 F9 107.1(3) . . ?
F7 C6 F8 107.6(3) . . ?
F9 C6 F8 106.3(3) . . ?
F7 C6 C7 112.3(2) . . ?
F9 C6 C7 113.5(3) . . ?
F8 C6 C7 109.7(3) . . ?
O4 C7 C8 128.3(2) . . ?
O4 C7 C6 113.4(2) . . ?
C8 C7 C6 118.2(2) . . ?
C7 C8 C9 119.9(2) . . ?
O5 C9 C8 128.9(2) . . ?
O5 C9 C10 113.5(2) . . ?
C8 C9 C10 117.5(2) . . ?
F10 C10 F11 108.0(4) . . ?
F10 C10 F12 104.1(3) . . ?
F11 C10 F12 107.4(4) . . ?
F10 C10 C9 112.9(3) . . ?
F11 C10 C9 113.8(3) . . ?
F12 C10 C9 110.0(3) . . ?
O102 C101 O101 124.9(2) . . ?
O102 C101 C107 117.4(2) . . ?
O101 C101 C107 117.5(2) . . ?
O103 C102 N101 119.9(2) . . ?
O103 C102 C109 123.0(3) . . ?
N101 C102 C109 117.1(2) . . ?
O104 C103 N101 119.3(3) . . ?
O104 C103 C111 123.0(2) . . ?
N101 C103 C111 117.7(2) . . ?
C108 C107 C101 112.5(2) . . ?
C108 C107 C112 111.1(2) . . ?
C101 C107 C112 112.6(2) . . ?
C108 C107 C104 109.2(2) . . ?
C101 C107 C104 102.2(2) . . ?
C112 C107 C104 108.7(2) . . ?
C107 C108 C109 115.2(2) . . ?
C110 C109 C102 110.2(2) . . ?
C110 C109 C105 110.1(2) . . ?
C102 C109 C105 108.7(2) . . ?
C110 C109 C108 109.7(2) . . ?
C102 C109 C108 108.0(2) . . ?
C105 C109 C108 110.1(3) . . ?
C109 C110 C111 110.6(2) . . ?
C103 C111 C110 108.4(2) . . ?
C103 C111 C106 108.5(3) . . ?
C110 C111 C106 111.6(2) . . ?
C103 C111 C112 110.8(2) . . ?
C110 C111 C112 109.0(3) . . ?
C106 C111 C112 108.6(2) . . ?
C107 C112 C111 115.9(2) . . ?
O201 C201 O202 124.7(2) . . ?
O201 C201 C207 117.6(2) . . ?
O202 C201 C207 117.5(2) . . ?
O204 C202 N201 119.7(3) . . ?
O204 C202 C209 122.6(3) . . ?
N201 C202 C209 117.6(2) . . ?
O203 C203 N201 119.5(2) . . ?
O203 C203 C211 123.1(3) . . ?
N201 C203 C211 117.4(2) . . ?
C208 C207 C201 112.8(2) . . ?
C208 C207 C212 111.5(2) . . ?
C201 C207 C212 111.7(2) . . ?
C208 C207 C204 108.9(2) . . ?
C201 C207 C204 102.4(2) . . ?
C212 C207 C204 109.0(2) . . ?
C207 C208 C209 116.0(2) . . ?
C210 C209 C202 108.5(2) . . ?
C210 C209 C205 111.4(3) . . ?
C202 C209 C205 108.2(3) . . ?
C210 C209 C208 109.2(3) . . ?
C202 C209 C208 110.5(2) . . ?
C205 C209 C208 109.0(3) . . ?
C209 C210 C211 110.8(2) . . ?
C203 C211 C210 110.2(2) . . ?
C203 C211 C206 108.5(2) . . ?
C210 C211 C206 110.3(2) . . ?
C203 C211 C212 108.0(2) . . ?
C210 C211 C212 109.8(2) . . ?
C206 C211 C212 110.0(3) . . ?
C207 C212 C211 114.9(2) . . ?
C302 C301 C306 118.5(2) . . ?
C301 C302 C303 122.1(3) . . ?
C301 C302 N101 119.4(2) . . ?
C303 C302 N101 118.4(2) . . ?
C304 C303 C302 117.3(3) . . ?
C304 C303 C307 121.5(3) . . ?
C302 C303 C307 121.2(3) . . ?
C305 C304 C303 122.9(3) . . ?
C304 C305 C306 117.5(3) . . ?
C304 C305 C308 121.4(3) . . ?
C306 C305 C308 121.1(3) . . ?
C301 C306 C305 121.7(3) . . ?
C301 C306 N201 119.4(2) . . ?
C305 C306 N201 118.9(2) . . ?
C1S C2S C2S 163(2) . 2_796 ?
N1S C1S C2S 153(2) . . ?
N2S C3S C4S 162(2) . . ?
N2SA C3SA C4SA 171(3) . . ?
N2SB C3SB C4SB 170.4(19) . . ?
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 1.7918(17) . ?
Fe1 O101 2.0239(16) . ?
Fe1 O201 2.0259(17) . ?
Fe1 O2 2.0737(18) . ?
Fe1 O3 2.0780(19) . ?
Fe1 O6 2.1327(18) . ?
Fe1 Fe2 3.1794(5) . ?
Fe2 O1 1.7955(18) . ?
Fe2 O202 2.0137(17) . ?
Fe2 O102 2.0206(17) . ?
Fe2 O4 2.0612(18) . ?
Fe2 O5 2.0785(17) . ?
Fe2 O7 2.0987(19) . ?
O2 C2 1.244(4) . ?
O3 C4 1.246(3) . ?
O4 C7 1.250(3) . ?
O5 C9 1.244(3) . ?
O101 C101 1.265(3) . ?
O102 C101 1.262(3) . ?
O103 C102 1.213(3) . ?
O104 C103 1.213(3) . ?
O201 C201 1.260(3) . ?
O202 C201 1.260(3) . ?
O203 C203 1.212(3) . ?
O204 C202 1.208(4) . ?
N101 C102 1.402(3) . ?
N101 C103 1.406(3) . ?
N101 C302 1.452(3) . ?
N201 C203 1.401(3) . ?
N201 C202 1.406(3) . ?
N201 C306 1.446(3) . ?
F1 C1 1.291(5) . ?
F2 C1 1.293(5) . ?
F3 C1 1.308(5) . ?
F4 C5 1.297(4) . ?
F5 C5 1.302(4) . ?
F6 C5 1.313(5) . ?
F7 C6 1.304(4) . ?
F8 C6 1.310(4) . ?
F9 C6 1.308(4) . ?
F10 C10 1.280(5) . ?
F11 C10 1.283(4) . ?
F12 C10 1.308(5) . ?
C1 C2 1.540(4) . ?
C2 C3 1.384(5) . ?
C3 C4 1.383(4) . ?
C4 C5 1.535(4) . ?
C6 C7 1.533(4) . ?
C7 C8 1.384(4) . ?
C8 C9 1.387(4) . ?
C9 C10 1.531(4) . ?
C101 C107 1.536(3) . ?
C102 C109 1.525(4) . ?
C103 C111 1.516(4) . ?
C104 C107 1.548(4) . ?
C105 C109 1.530(4) . ?
C106 C111 1.535(4) . ?
C107 C108 1.531(4) . ?
C107 C112 1.538(4) . ?
C108 C109 1.541(4) . ?
C109 C110 1.521(4) . ?
C110 C111 1.527(4) . ?
C111 C112 1.544(4) . ?
C201 C207 1.534(3) . ?
C202 C209 1.521(4) . ?
C203 C211 1.516(4) . ?
C204 C207 1.550(4) . ?
C205 C209 1.536(4) . ?
C206 C211 1.536(4) . ?
C207 C208 1.527(4) . ?
C207 C212 1.537(4) . ?
C208 C209 1.548(4) . ?
C209 C210 1.509(4) . ?
C210 C211 1.524(4) . ?
C211 C212 1.539(4) . ?
C301 C302 1.383(3) . ?
C301 C306 1.389(4) . ?
C302 C303 1.392(4) . ?
C303 C304 1.390(5) . ?
C303 C307 1.501(4) . ?
C304 C305 1.389(5) . ?
C305 C306 1.394(4) . ?
C305 C308 1.511(4) . ?
C2S C1S 1.43(2) . ?
C2S C2S 1.78(4) 2_796 ?
C1S N1S 1.31(2) . ?
N2S C3S 1.038(18) . ?
C3S C4S 1.64(3) . ?
N2SA C3SA 0.97(3) . ?
C3SA C4SA 1.42(3) . ?
N2SB C3SB 1.071(18) . ?
C3SB C4SB 1.460(19) . ?
