#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/33/4313315.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_4313315
loop_
_publ_author_name
'Andrea Dei'
'Dante Gatteschi'
'Claudio Sangregorio'
'Lorenzo Sorace'
'Maria G. F. Vaz'
_publ_contact_author_address
;
 Dipartimento di Chimica, Universita' di Firenze, via della Lastruccia 3,
 50019 Sesto F.no (FI), Italy
;
_publ_contact_author_email       andrea.dei@unifi.it
_publ_contact_author_fax         +39-0554573372
_publ_contact_author_name        'Dei, A.'
_publ_section_title
;
 Bonding Coordination Requirements Induce Antiferromagnetic Coupling
 between m-Phenylene Bridged o-Iminosemiquinonato Diradicals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1701
_journal_page_last               1706
_journal_paper_doi               10.1021/ic026160o
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C102 H132 Fe2 N6 O6'
_chemical_formula_weight         1649.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.000(10)
_cell_angle_beta                 92.010(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            8
_cell_length_a                   40.491(18)
_cell_length_b                   15.375(7)
_cell_length_c                   32.260(14)
_cell_measurement_reflns_used    6501
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      50.64
_cell_measurement_theta_min      2.74
_cell_volume                     20071(15)
_computing_cell_refinement       'Bruker-Smart-NT V5.6'
_computing_data_collection       'Bruker-Smart-NT V5.6'
_computing_data_reduction        'Bruker-Saint V6.02A'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'CCD-1K 3 circles Bruker diffractometer'
_diffrn_measurement_method       omega-2theta
_diffrn_radiation_monochromator  'gobbel mirrors'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23241
_diffrn_reflns_theta_full        50.64
_diffrn_reflns_theta_max         50.64
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    2.715
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.391072
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7088
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         10035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1520
_refine_ls_R_factor_gt           0.1049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1205P)²+174.5650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2458
_refine_ls_wR_factor_ref         0.2738
_reflns_number_gt                6501
_reflns_number_total             10035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026160o-2_s2_2.cif
_cod_data_source_block           fesqii
_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_database_code               4313315
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.09674(4) 0.35918(9) 0.10971(5) 0.0515(5) Uani 1 1 d . . .
Fe2 Fe 0.14722(4) 0.18497(9) -0.07484(5) 0.0493(5) Uani 1 1 d . . .
O23 O 0.11883(16) 0.1836(4) -0.1279(2) 0.0552(18) Uani 1 1 d . . .
O13 O 0.05212(15) 0.4088(4) 0.1192(2) 0.0524(17) Uani 1 1 d . . .
O11 O 0.08942(16) 0.2912(4) 0.1626(2) 0.0566(18) Uani 1 1 d . . .
O12 O 0.12156(15) 0.4573(4) 0.1380(2) 0.0521(17) Uani 1 1 d . . .
N21 N 0.17532(17) 0.1651(5) -0.0203(3) 0.050(2) Uani 1 1 d . . .
O22 O 0.18304(15) 0.2314(4) -0.1112(2) 0.0514(17) Uani 1 1 d . . .
N12 N 0.10801(18) 0.4374(4) 0.0599(2) 0.0414(19) Uani 1 1 d . . .
O21 O 0.16684(15) 0.0663(4) -0.0848(2) 0.0453(16) Uani 1 1 d . . .
C121 C 0.1612(2) 0.2709(6) 0.0808(3) 0.045(3) Uani 1 1 d . . .
N11 N 0.13596(18) 0.2725(5) 0.1105(3) 0.048(2) Uani 1 1 d . . .
C221 C 0.0998(2) 0.4226(5) 0.0177(3) 0.039(2) Uani 1 1 d . . .
N23 N 0.1000(2) 0.1530(4) -0.0543(3) 0.047(2) Uani 1 1 d . . .
C122 C 0.1861(2) 0.3328(6) 0.0826(3) 0.047(3) Uani 1 1 d . . .
H15 H 0.1875 0.3725 0.1044 0.056 Uiso 1 1 calc R . .
N22 N 0.14017(18) 0.3220(5) -0.0717(3) 0.048(2) Uani 1 1 d . . .
C111 C 0.1902(2) 0.0440(6) -0.0592(3) 0.047(3) Uani 1 1 d . . .
N13 N 0.06438(18) 0.2712(5) 0.0767(2) 0.049(2) Uani 1 1 d . . .
C112 C 0.2126(2) -0.0301(6) -0.0664(3) 0.050(3) Uani 1 1 d . . .
C222 C 0.0680(2) 0.4362(6) 0.0009(3) 0.053(3) Uani 1 1 d . . .
H20 H 0.0518 0.4586 0.0176 0.063 Uiso 1 1 calc R . .
C332 C 0.0078(2) 0.2161(6) 0.0836(3) 0.054(3) Uani 1 1 d . . .
H21 H 0.0113 0.1675 0.0671 0.065 Uiso 1 1 calc R . .
C333 C -0.0220(2) 0.2266(6) 0.1008(3) 0.054(3) Uani 1 1 d . . .
C223 C 0.0602(3) 0.4174(6) -0.0396(3) 0.053(3) Uiso 1 1 d . . .
H23 H 0.0390 0.4283 -0.0506 0.063 Uiso 1 1 calc R . .
C115 C 0.2192(2) 0.0683(6) 0.0086(3) 0.046(3) Uani 1 1 d . . .
H24 H 0.2218 0.1011 0.0327 0.055 Uiso 1 1 calc R . .
C326 C 0.0786(2) 0.2057(6) 0.0113(3) 0.049(3) Uani 1 1 d . . .
H25 H 0.0722 0.2573 -0.0018 0.058 Uiso 1 1 calc R . .
C312 C 0.0408(2) 0.1525(6) -0.0768(4) 0.051(3) Uani 1 1 d . . .
H26 H 0.0335 0.1392 -0.0505 0.061 Uiso 1 1 calc R . .
C135 C 0.0977(2) 0.1521(6) 0.1950(3) 0.049(3) Uani 1 1 d . . .
C225 C 0.1162(2) 0.3649(6) -0.0485(3) 0.042(2) Uani 1 1 d . . .
C232 C 0.1283(2) 0.5848(6) 0.0438(3) 0.051(3) Uani 1 1 d . . .
H29 H 0.1219 0.5811 0.0159 0.061 Uiso 1 1 calc R . .
C28T C 0.3001(2) -0.0207(6) 0.0155(4) 0.066(3) Uani 1 1 d . . .
H30A H 0.3167 -0.0366 0.0360 0.100 Uiso 1 1 calc R . .
H30B H 0.3036 0.0382 0.0067 0.100 Uiso 1 1 calc R . .
H30C H 0.3013 -0.0589 -0.0080 0.100 Uiso 1 1 calc R . .
C116 C 0.1948(2) 0.0922(6) -0.0214(3) 0.047(3) Uani 1 1 d . . .
C114 C 0.2394(2) -0.0036(6) 0.0028(3) 0.047(3) Uani 1 1 d . . .
C311 C 0.0757(2) 0.1608(5) -0.0829(3) 0.042(2) Uani 1 1 d . . .
C45T C 0.1483(2) 0.7393(6) 0.0317(4) 0.053(3) Uani 1 1 d . . .
C126 C 0.15821(19) 0.2144(6) 0.0474(3) 0.041(2) Uani 1 1 d . . .
H35 H 0.1414 0.1731 0.0465 0.049 Uiso 1 1 calc R . .
C231 C 0.1226(2) 0.5133(6) 0.0712(3) 0.041(2) Uani 1 1 d . . .
C226 C 0.1235(2) 0.3852(5) -0.0082(3) 0.043(3) Uani 1 1 d . . .
H37 H 0.1446 0.3741 0.0027 0.052 Uiso 1 1 calc R . .
C335 C -0.0037(2) 0.3665(6) 0.1331(3) 0.056(3) Uani 1 1 d . . .
C313 C 0.0184(2) 0.1636(6) -0.1084(4) 0.054(3) Uani 1 1 d . . .
C325 C 0.0927(2) 0.1396(6) -0.0128(3) 0.047(3) Uani 1 1 d . . .
C236 C 0.1301(2) 0.5206(6) 0.1145(3) 0.048(3) Uani 1 1 d . . .
C331 C 0.0336(2) 0.2771(6) 0.0899(3) 0.051(3) Uani 1 1 d . . .
C336 C 0.0271(2) 0.3556(6) 0.1148(3) 0.048(3) Uani 1 1 d . . .
C29T C 0.2099(3) -0.0796(6) -0.1071(3) 0.057(3) Uani 1 1 d . . .
C123 C 0.2090(2) 0.3348(6) 0.0514(3) 0.051(3) Uani 1 1 d . . .
H45 H 0.2268 0.3727 0.0536 0.062 Uiso 1 1 calc R . .
C323 C 0.0924(2) 0.0491(6) 0.0487(4) 0.057(3) Uani 1 1 d . . .
H46 H 0.0964 -0.0045 0.0613 0.069 Uiso 1 1 calc R . .
C21T C 0.0677(3) 0.1613(6) 0.2221(3) 0.055(3) Uani 1 1 d . . .
C212 C 0.1958(2) 0.3454(7) -0.1581(3) 0.051(3) Uani 1 1 d . . .
C224 C 0.0846(2) 0.3810(6) -0.0645(3) 0.052(3) Uani 1 1 d . . .
H49 H 0.0793 0.3676 -0.0921 0.063 Uiso 1 1 calc R . .
C315 C 0.0638(3) 0.1930(6) -0.1568(3) 0.052(3) Uani 1 1 d . . .
C131 C 0.1333(2) 0.2075(7) 0.1381(3) 0.053(3) Uani 1 1 d . . .
C113 C 0.2349(3) -0.0482(6) -0.0356(3) 0.051(3) Uani 1 1 d . . .
H52 H 0.2490 -0.0949 -0.0400 0.061 Uiso 1 1 calc R . .
C322 C 0.0797(2) 0.1160(6) 0.0720(3) 0.050(3) Uani 1 1 d . . .
H53 H 0.0750 0.1077 0.0998 0.060 Uiso 1 1 calc R . .
C235 C 0.1484(3) 0.5963(6) 0.1296(3) 0.057(3) Uani 1 1 d . . .
C33T C 0.2222(2) 0.2911(6) -0.1792(3) 0.055(3) Uani 1 1 d . . .
C134 C 0.1179(3) 0.0799(6) 0.1951(3) 0.060(3) Uani 1 1 d . . .
H56 H 0.1134 0.0359 0.2139 0.072 Uiso 1 1 calc R . .
C125 C 0.1800(2) 0.2189(6) 0.0155(3) 0.049(3) Uani 1 1 d . . .
C25T C 0.2661(2) -0.0283(6) 0.0339(3) 0.052(3) Uani 1 1 d . . .
C214 C 0.1642(2) 0.4834(6) -0.1493(3) 0.051(3) Uani 1 1 d . . .
C233 C 0.1430(2) 0.6583(6) 0.0592(4) 0.050(3) Uani 1 1 d . . .
C334 C -0.0273(2) 0.3035(7) 0.1258(3) 0.064(3) Uani 1 1 d . . .
H61 H -0.0478 0.3105 0.1376 0.077 Uiso 1 1 calc R . .
C132 C 0.1532(2) 0.1310(7) 0.1412(3) 0.056(3) Uani 1 1 d . . .
H62 H 0.1714 0.1245 0.1246 0.067 Uiso 1 1 calc R . .
C321 C 0.0740(2) 0.1975(6) 0.0525(4) 0.047(3) Uani 1 1 d . . .
C136 C 0.1061(3) 0.2194(7) 0.1663(3) 0.056(3) Uani 1 1 d . . .
C124 C 0.2054(2) 0.2813(6) 0.0174(3) 0.048(3) Uani 1 1 d . . .
H65 H 0.2198 0.2863 -0.0044 0.057 Uiso 1 1 calc R . .
C211 C 0.1784(2) 0.3110(7) -0.1247(3) 0.053(3) Uani 1 1 d . . .
C234 C 0.1529(3) 0.6610(6) 0.1012(4) 0.064(3) Uani 1 1 d . . .
H67 H 0.1635 0.7113 0.1107 0.077 Uiso 1 1 calc R . .
C133 C 0.1452(3) 0.0669(7) 0.1689(4) 0.062(3) Uani 1 1 d . . .
C216 C 0.1545(2) 0.3637(7) -0.1039(3) 0.053(3) Uani 1 1 d . . .
C213 C 0.1880(2) 0.4294(6) -0.1700(3) 0.056(3) Uani 1 1 d . . .
H70 H 0.1987 0.4527 -0.1925 0.067 Uiso 1 1 calc R . .
C324 C 0.0993(2) 0.0595(6) 0.0071(3) 0.053(3) Uani 1 1 d . . .
H71 H 0.1083 0.0137 -0.0075 0.063 Uiso 1 1 calc R . .
C32T C 0.2155(3) -0.0169(7) -0.1434(4) 0.079(4) Uani 1 1 d . . .
H72A H 0.2136 -0.0482 -0.1691 0.118 Uiso 1 1 calc R . .
H72B H 0.2372 0.0080 -0.1404 0.118 Uiso 1 1 calc R . .
H72C H 0.1993 0.0285 -0.1433 0.118 Uiso 1 1 calc R . .
C26T C 0.2661(2) 0.0274(7) 0.0733(3) 0.066(3) Uani 1 1 d . . .
H73A H 0.2835 0.0083 0.0922 0.100 Uiso 1 1 calc R . .
H73B H 0.2453 0.0217 0.0863 0.100 Uiso 1 1 calc R . .
H73C H 0.2697 0.0873 0.0662 0.100 Uiso 1 1 calc R . .
C35T C 0.2052(3) 0.2135(6) -0.2005(3) 0.068(3) Uani 1 1 d . . .
H74A H 0.2213 0.1794 -0.2143 0.103 Uiso 1 1 calc R . .
H74B H 0.1889 0.2340 -0.2204 0.103 Uiso 1 1 calc R . .
H74C H 0.1948 0.1784 -0.1801 0.103 Uiso 1 1 calc R . .
C314 C 0.0306(3) 0.1851(7) -0.1485(4) 0.064(3) Uani 1 1 d . . .
H75 H 0.0152 0.1942 -0.1702 0.077 Uiso 1 1 calc R . .
C316 C 0.0869(3) 0.1796(6) -0.1240(3) 0.045(3) Uani 1 1 d . . .
C37T C 0.1581(3) 0.5763(6) -0.1658(4) 0.059(3) Uani 1 1 d . . .
C05T C -0.0086(3) 0.4459(6) 0.1619(3) 0.061(3) Uani 1 1 d . . .
C07T C 0.0170(3) 0.4421(7) 0.1980(3) 0.069(3) Uani 1 1 d . . .
H79A H 0.0142 0.4913 0.2159 0.103 Uiso 1 1 calc R . .
H79B H 0.0388 0.4432 0.1873 0.103 Uiso 1 1 calc R . .
H79C H 0.0141 0.3894 0.2134 0.103 Uiso 1 1 calc R . .
C41T C 0.1604(3) 0.5998(7) 0.1750(4) 0.081(4) Uani 1 1 d . . .
C215 C 0.1478(3) 0.4505(6) -0.1167(3) 0.053(3) Uani 1 1 d . . .
H81 H 0.1325 0.4842 -0.1031 0.064 Uiso 1 1 calc R . .
C09T C -0.0184(2) 0.1567(7) -0.1032(4) 0.066(3) Uani 1 1 d . . .
C06T C -0.0431(3) 0.4469(7) 0.1792(4) 0.076(4) Uani 1 1 d . . .
H83A H -0.0454 0.4969 0.1967 0.114 Uiso 1 1 calc R . .
H83B H -0.0464 0.3951 0.1952 0.114 Uiso 1 1 calc R . .
H83C H -0.0593 0.4493 0.1568 0.114 Uiso 1 1 calc R . .
C01T C -0.0501(3) 0.1599(7) 0.0962(3) 0.063(3) Uani 1 1 d . . .
C40T C 0.1911(3) 0.6231(7) -0.1712(4) 0.078(4) Uani 1 1 d . . .
H85A H 0.2027 0.6277 -0.1448 0.117 Uiso 1 1 calc R . .
H85B H 0.1871 0.6802 -0.1822 0.117 Uiso 1 1 calc R . .
H85C H 0.2043 0.5906 -0.1899 0.117 Uiso 1 1 calc R . .
C13T C 0.0747(3) 0.2198(7) -0.2001(4) 0.067(3) Uani 1 1 d . . .
C27T C 0.2617(3) -0.1253(6) 0.0482(4) 0.073(3) Uani 1 1 d . . .
H87A H 0.2788 -0.1399 0.0684 0.109 Uiso 1 1 calc R . .
H87B H 0.2631 -0.1632 0.0247 0.109 Uiso 1 1 calc R . .
H87C H 0.2405 -0.1320 0.0603 0.109 Uiso 1 1 calc R . .
C22T C 0.0636(3) 0.0798(6) 0.2500(3) 0.070(3) Uani 1 1 d . . .
H88A H 0.0448 0.0875 0.2670 0.105 Uiso 1 1 calc R . .
H88B H 0.0831 0.0722 0.2674 0.105 Uiso 1 1 calc R . .
H88C H 0.0603 0.0293 0.2328 0.105 Uiso 1 1 calc R . .
C15T C 0.0926(3) 0.3084(7) -0.1960(4) 0.076(3) Uani 1 1 d . . .
H89A H 0.0996 0.3266 -0.2228 0.114 Uiso 1 1 calc R . .
H89B H 0.1115 0.3027 -0.1775 0.114 Uiso 1 1 calc R . .
H89C H 0.0778 0.3509 -0.1853 0.114 Uiso 1 1 calc R . .
C48T C 0.1436(3) 0.7209(7) -0.0139(4) 0.078(4) Uani 1 1 d . . .
H90A H 0.1217 0.6987 -0.0194 0.117 Uiso 1 1 calc R . .
H90B H 0.1596 0.6786 -0.0221 0.117 Uiso 1 1 calc R . .
H90C H 0.1465 0.7736 -0.0293 0.117 Uiso 1 1 calc R . .
C44T C 0.1827(3) 0.5206(7) 0.1857(4) 0.083(4) Uani 1 1 d . . .
H91A H 0.2014 0.5209 0.1683 0.124 Uiso 1 1 calc R . .
H91B H 0.1703 0.4680 0.1811 0.124 Uiso 1 1 calc R . .
H91C H 0.1901 0.5239 0.2142 0.124 Uiso 1 1 calc R . .
C46T C 0.1222(3) 0.8070(7) 0.0439(4) 0.086(4) Uani 1 1 d . . .
H92A H 0.1248 0.8198 0.0730 0.129 Uiso 1 1 calc R . .
H92B H 0.1004 0.7839 0.0383 0.129 Uiso 1 1 calc R . .
H92C H 0.1249 0.8593 0.0282 0.129 Uiso 1 1 calc R . .
C30T C 0.2357(3) -0.1519(7) -0.1095(4) 0.080(4) Uani 1 1 d . . .
H93A H 0.2331 -0.1816 -0.1356 0.120 Uiso 1 1 calc R . .
H93B H 0.2328 -0.1925 -0.0873 0.120 Uiso 1 1 calc R . .
H93C H 0.2574 -0.1271 -0.1071 0.120 Uiso 1 1 calc R . .
C39T C 0.1376(3) 0.6306(6) -0.1362(4) 0.076(4) Uani 1 1 d . . .
H94A H 0.1492 0.6350 -0.1098 0.114 Uiso 1 1 calc R . .
H94B H 0.1166 0.6031 -0.1326 0.114 Uiso 1 1 calc R . .
H94C H 0.1343 0.6878 -0.1475 0.114 Uiso 1 1 calc R . .
C23T C 0.0726(3) 0.2410(7) 0.2509(3) 0.071(3) Uani 1 1 d . . .
H95A H 0.0538 0.2467 0.2680 0.107 Uiso 1 1 calc R . .
H95B H 0.0748 0.2925 0.2344 0.107 Uiso 1 1 calc R . .
H95C H 0.0922 0.2331 0.2681 0.107 Uiso 1 1 calc R . .
C31T C 0.1751(3) -0.1196(7) -0.1137(4) 0.075(3) Uani 1 1 d . . .
H96A H 0.1739 -0.1503 -0.1397 0.113 Uiso 1 1 calc R . .
H96B H 0.1588 -0.0742 -0.1141 0.113 Uiso 1 1 calc R . .
H96C H 0.1709 -0.1593 -0.0915 0.113 Uiso 1 1 calc R . .
C14T C 0.0454(3) 0.2304(9) -0.2315(4) 0.093(4) Uani 1 1 d . . .
H97A H 0.0535 0.2480 -0.2578 0.140 Uiso 1 1 calc R . .
H97B H 0.0305 0.2739 -0.2217 0.140 Uiso 1 1 calc R . .
H97C H 0.0339 0.1760 -0.2345 0.140 Uiso 1 1 calc R . .
C34T C 0.2490(2) 0.2609(7) -0.1478(3) 0.068(3) Uani 1 1 d . . .
H99A H 0.2653 0.2276 -0.1618 0.102 Uiso 1 1 calc R . .
H99B H 0.2392 0.2254 -0.1270 0.102 Uiso 1 1 calc R . .
H99C H 0.2593 0.3106 -0.1349 0.102 Uiso 1 1 calc R . .
C36T C 0.2404(3) 0.3455(7) -0.2122(3) 0.074(3) Uani 1 1 d . . .
H10A H 0.2566 0.3097 -0.2250 0.111 Uiso 1 1 calc R . .
H10B H 0.2512 0.3943 -0.1990 0.111 Uiso 1 1 calc R . .
H10C H 0.2247 0.3659 -0.2330 0.111 Uiso 1 1 calc R . .
C17T C 0.1638(3) -0.0218(7) 0.1713(4) 0.074(3) Uani 1 1 d . . .
C10T C -0.0277(3) 0.1309(7) -0.0593(4) 0.077(4) Uani 1 1 d . . .
H10D H -0.0513 0.1275 -0.0579 0.116 Uiso 1 1 calc R . .
H10E H -0.0193 0.1736 -0.0399 0.116 Uiso 1 1 calc R . .
H10F H -0.0182 0.0752 -0.0525 0.116 Uiso 1 1 calc R . .
C38T C 0.1399(3) 0.5701(7) -0.2078(4) 0.078(4) Uani 1 1 d . . .
H10G H 0.1357 0.6275 -0.2184 0.117 Uiso 1 1 calc R . .
H10H H 0.1193 0.5401 -0.2048 0.117 Uiso 1 1 calc R . .
H10I H 0.1533 0.5386 -0.2267 0.117 Uiso 1 1 calc R . .
C20T C 0.1919(3) -0.0244(8) 0.1413(4) 0.100(5) Uani 1 1 d . . .
H10J H 0.1833 -0.0152 0.1135 0.149 Uiso 1 1 calc R . .
H10K H 0.2026 -0.0800 0.1430 0.149 Uiso 1 1 calc R . .
H10L H 0.2076 0.0205 0.1484 0.149 Uiso 1 1 calc R . .
C08T C -0.0042(3) 0.5311(7) 0.1372(4) 0.080(4) Uani 1 1 d . . .
H10M H -0.0073 0.5800 0.1551 0.120 Uiso 1 1 calc R . .
H10N H -0.0201 0.5332 0.1145 0.120 Uiso 1 1 calc R . .
H10O H 0.0177 0.5330 0.1267 0.120 Uiso 1 1 calc R . .
C19T C 0.1768(3) -0.0370(8) 0.2152(4) 0.098(4) Uani 1 1 d . . .
H10P H 0.1588 -0.0356 0.2338 0.148 Uiso 1 1 calc R . .
H10Q H 0.1925 0.0076 0.2228 0.148 Uiso 1 1 calc R . .
H10R H 0.1874 -0.0928 0.2169 0.148 Uiso 1 1 calc R . .
C24T C 0.0358(3) 0.1709(7) 0.1954(3) 0.074(3) Uani 1 1 d . . .
H10S H 0.0174 0.1772 0.2131 0.112 Uiso 1 1 calc R . .
H10T H 0.0328 0.1201 0.1784 0.112 Uiso 1 1 calc R . .
H10U H 0.0374 0.2213 0.1780 0.112 Uiso 1 1 calc R . .
C11T C -0.0351(3) 0.2454(8) -0.1143(5) 0.108(5) Uani 1 1 d . . .
H10V H -0.0585 0.2409 -0.1109 0.163 Uiso 1 1 calc R . .
H10W H -0.0308 0.2601 -0.1425 0.163 Uiso 1 1 calc R . .
H10$ H -0.0262 0.2898 -0.0962 0.163 Uiso 1 1 calc R . .
C47T C 0.1825(3) 0.7752(8) 0.0392(4) 0.098(5) Uani 1 1 d . . .
H11A H 0.1859 0.7883 0.0681 0.147 Uiso 1 1 calc R . .
H11B H 0.1850 0.8274 0.0232 0.147 Uiso 1 1 calc R . .
H11C H 0.1985 0.7330 0.0311 0.147 Uiso 1 1 calc R . .
C12T C -0.0333(3) 0.0865(9) -0.1318(4) 0.100(5) Uani 1 1 d . . .
H11D H -0.0567 0.0831 -0.1280 0.149 Uiso 1 1 calc R . .
H11E H -0.0233 0.0314 -0.1251 0.149 Uiso 1 1 calc R . .
H11F H -0.0293 0.1010 -0.1601 0.149 Uiso 1 1 calc R . .
C04T C -0.0430(4) 0.0917(12) 0.0647(5) 0.163(9) Uani 1 1 d . . .
H11G H -0.0228 0.0623 0.0725 0.244 Uiso 1 1 calc R . .
H11H H -0.0409 0.1185 0.0380 0.244 Uiso 1 1 calc R . .
H11I H -0.0608 0.0505 0.0633 0.244 Uiso 1 1 calc R . .
C16T C 0.0993(3) 0.1531(8) -0.2169(4) 0.088(4) Uani 1 1 d . . .
H11J H 0.1061 0.1712 -0.2438 0.132 Uiso 1 1 calc R . .
H11K H 0.0889 0.0971 -0.2191 0.132 Uiso 1 1 calc R . .
H11L H 0.1184 0.1494 -0.1984 0.132 Uiso 1 1 calc R . .
C18T C 0.1372(3) -0.0924(7) 0.1593(4) 0.098(4) Uani 1 1 d . . .
H12A H 0.1289 -0.0823 0.1315 0.148 Uiso 1 1 calc R . .
H12B H 0.1194 -0.0890 0.1781 0.148 Uiso 1 1 calc R . .
H12C H 0.1471 -0.1491 0.1611 0.148 Uiso 1 1 calc R . .
C03T C -0.0820(4) 0.2008(11) 0.0822(8) 0.226(13) Uani 1 1 d . . .
H13A H -0.0880 0.2446 0.1018 0.340 Uiso 1 1 calc R . .
H13B H -0.0989 0.1572 0.0803 0.340 Uiso 1 1 calc R . .
H13C H -0.0796 0.2271 0.0555 0.340 Uiso 1 1 calc R . .
C42T C 0.1831(4) 0.6810(8) 0.1828(4) 0.128(6) Uani 1 1 d . . .
H14A H 0.2017 0.6779 0.1651 0.192 Uiso 1 1 calc R . .
H14B H 0.1908 0.6817 0.2113 0.192 Uiso 1 1 calc R . .
H14C H 0.1708 0.7330 0.1768 0.192 Uiso 1 1 calc R . .
C43T C 0.1303(4) 0.6013(9) 0.2022(4) 0.123(6) Uani 1 1 d . . .
H78A H 0.1375 0.6040 0.2308 0.184 Uiso 1 1 calc R . .
H78B H 0.1175 0.5495 0.1974 0.184 Uiso 1 1 calc R . .
H78C H 0.1170 0.6514 0.1954 0.184 Uiso 1 1 calc R . .
C02T C -0.0551(5) 0.1164(14) 0.1363(5) 0.201(12) Uani 1 1 d . . .
H67A H -0.0349 0.0888 0.1457 0.302 Uiso 1 1 calc R . .
H67B H -0.0722 0.0735 0.1330 0.302 Uiso 1 1 calc R . .
H67C H -0.0615 0.1588 0.1564 0.302 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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
O13 Fe1 O12 94.8(3) . . ?
O13 Fe1 O11 84.7(3) . . ?
O12 Fe1 O11 95.2(3) . . ?
O13 Fe1 N12 97.1(3) . . ?
O12 Fe1 N12 78.3(3) . . ?
O11 Fe1 N12 173.3(3) . . ?
O13 Fe1 N11 160.3(3) . . ?
O12 Fe1 N11 96.1(3) . . ?
O11 Fe1 N11 78.1(3) . . ?
N12 Fe1 N11 101.1(3) . . ?
O13 Fe1 N13 77.1(3) . . ?
O12 Fe1 N13 170.4(3) . . ?
O11 Fe1 N13 89.3(3) . . ?
N12 Fe1 N13 97.4(3) . . ?
N11 Fe1 N13 93.2(3) . . ?
O21 Fe2 O22 86.1(2) . . ?
O21 Fe2 O23 94.0(3) . . ?
O22 Fe2 O23 84.9(3) . . ?
O21 Fe2 N21 78.2(3) . . ?
O22 Fe2 N21 99.2(3) . . ?
O23 Fe2 N21 170.9(3) . . ?
O21 Fe2 N23 101.9(3) . . ?
O22 Fe2 N23 160.3(3) . . ?
O23 Fe2 N23 76.7(3) . . ?
N21 Fe2 N23 100.1(3) . . ?
O21 Fe2 N22 162.8(3) . . ?
O22 Fe2 N22 77.2(3) . . ?
O23 Fe2 N22 88.7(3) . . ?
N21 Fe2 N22 100.1(3) . . ?
N23 Fe2 N22 95.2(3) . . ?
C316 O23 Fe2 116.9(6) . . ?
C336 O13 Fe1 116.5(6) . . ?
C136 O11 Fe1 115.2(6) . . ?
C236 O12 Fe1 115.9(6) . . ?
C116 N21 C125 115.8(8) . . ?
C116 N21 Fe2 113.3(7) . . ?
C125 N21 Fe2 130.5(6) . . ?
C211 O22 Fe2 115.1(6) . . ?
C231 N12 C221 119.0(8) . . ?
C231 N12 Fe1 113.4(6) . . ?
C221 N12 Fe1 127.3(6) . . ?
C111 O21 Fe2 115.1(6) . . ?
C126 C121 C122 120.5(9) . . ?
C126 C121 N11 119.3(8) . . ?
C122 C121 N11 119.7(9) . . ?
C131 N11 C121 120.6(7) . . ?
C131 N11 Fe1 113.9(6) . . ?
C121 N11 Fe1 124.8(6) . . ?
C222 C221 N12 122.3(8) . . ?
C222 C221 C226 117.9(9) . . ?
N12 C221 C226 119.5(8) . . ?
C311 N23 C325 120.2(8) . . ?
C311 N23 Fe2 114.7(6) . . ?
C325 N23 Fe2 124.2(6) . . ?
C121 C122 C123 119.0(9) . . ?
C216 N22 C225 120.2(7) . . ?
C216 N22 Fe2 111.5(6) . . ?
C225 N22 Fe2 125.8(6) . . ?
O21 C111 C116 118.9(9) . . ?
O21 C111 C112 123.2(9) . . ?
C116 C111 C112 117.9(9) . . ?
C331 N13 C321 120.1(7) . . ?
C331 N13 Fe1 111.2(6) . . ?
C321 N13 Fe1 126.5(6) . . ?
C113 C112 C111 116.3(9) . . ?
C113 C112 C29T 124.0(9) . . ?
C111 C112 C29T 119.6(9) . . ?
C223 C222 C221 121.4(9) . . ?
C333 C332 C331 121.7(10) . . ?
C332 C333 C334 118.5(9) . . ?
C332 C333 C01T 123.1(9) . . ?
C334 C333 C01T 118.3(9) . . ?
C222 C223 C224 119.0(10) . . ?
C114 C115 C116 121.1(10) . . ?
C321 C326 C325 123.0(10) . . ?
C313 C312 C311 121.5(10) . . ?
C134 C135 C136 115.3(9) . . ?
C134 C135 C21T 123.9(8) . . ?
C136 C135 C21T 120.8(8) . . ?
C226 C225 C224 118.7(9) . . ?
C226 C225 N22 119.0(8) . . ?
C224 C225 N22 122.1(9) . . ?
C233 C232 C231 119.2(9) . . ?
N21 C116 C115 125.9(9) . . ?
N21 C116 C111 112.6(9) . . ?
C115 C116 C111 121.2(10) . . ?
C115 C114 C113 116.3(9) . . ?
C115 C114 C25T 121.6(9) . . ?
C113 C114 C25T 121.9(9) . . ?
N23 C311 C312 127.0(9) . . ?
N23 C311 C316 114.0(9) . . ?
C312 C311 C316 118.9(9) . . ?
C47T C45T C48T 108.3(10) . . ?
C47T C45T C46T 110.3(9) . . ?
C48T C45T C46T 108.2(9) . . ?
C47T C45T C233 110.4(8) . . ?
C48T C45T C233 113.2(8) . . ?
C46T C45T C233 106.5(8) . . ?
C125 C126 C121 120.6(8) . . ?
N12 C231 C236 114.1(9) . . ?
N12 C231 C232 125.0(9) . . ?
C236 C231 C232 120.7(9) . . ?
C225 C226 C221 121.9(9) . . ?
C334 C335 C336 117.8(9) . . ?
C334 C335 C05T 123.6(9) . . ?
C336 C335 C05T 118.6(9) . . ?
C312 C313 C314 117.7(9) . . ?
C312 C313 C09T 123.2(11) . . ?
C314 C313 C09T 119.1(10) . . ?
N23 C325 C326 121.6(9) . . ?
N23 C325 C324 121.6(9) . . ?
C326 C325 C324 116.9(9) . . ?
O12 C236 C231 117.9(9) . . ?
O12 C236 C235 123.3(10) . . ?
C231 C236 C235 118.7(9) . . ?
N13 C331 C332 127.1(9) . . ?
N13 C331 C336 114.4(8) . . ?
C332 C331 C336 118.5(9) . . ?
O13 C336 C335 125.0(9) . . ?
O13 C336 C331 114.9(8) . . ?
C335 C336 C331 120.0(9) . . ?
C112 C29T C30T 112.2(9) . . ?
C112 C29T C31T 110.9(8) . . ?
C30T C29T C31T 109.0(9) . . ?
C112 C29T C32T 109.6(8) . . ?
C30T C29T C32T 107.3(9) . . ?
C31T C29T C32T 107.7(9) . . ?
C124 C123 C122 120.7(9) . . ?
C324 C323 C322 122.0(10) . . ?
C135 C21T C24T 111.0(9) . . ?
C135 C21T C23T 109.3(8) . . ?
C24T C21T C23T 110.4(8) . . ?
C135 C21T C22T 111.1(8) . . ?
C24T C21T C22T 107.2(8) . . ?
C23T C21T C22T 107.7(8) . . ?
C213 C212 C211 116.8(9) . . ?
C213 C212 C33T 122.6(10) . . ?
C211 C212 C33T 120.6(9) . . ?
C225 C224 C223 121.1(10) . . ?
C314 C315 C316 118.0(10) . . ?
C314 C315 C13T 120.7(9) . . ?
C316 C315 C13T 121.3(9) . . ?
N11 C131 C132 126.8(9) . . ?
N11 C131 C136 113.5(8) . . ?
C132 C131 C136 119.6(10) . . ?
C112 C113 C114 127.1(9) . . ?
C323 C322 C321 118.2(10) . . ?
C234 C235 C236 115.9(10) . . ?
C234 C235 C41T 124.7(10) . . ?
C236 C235 C41T 119.4(10) . . ?
C35T C33T C34T 111.0(8) . . ?
C35T C33T C212 108.3(8) . . ?
C34T C33T C212 111.1(9) . . ?
C35T C33T C36T 109.2(9) . . ?
C34T C33T C36T 105.8(8) . . ?
C212 C33T C36T 111.5(8) . . ?
C135 C134 C133 125.6(9) . . ?
C126 C125 C124 119.1(9) . . ?
C126 C125 N21 120.3(8) . . ?
C124 C125 N21 120.4(9) . . ?
C114 C25T C28T 111.1(9) . . ?
C114 C25T C26T 113.2(8) . . ?
C28T C25T C26T 107.9(8) . . ?
C114 C25T C27T 110.4(8) . . ?
C28T C25T C27T 107.5(8) . . ?
C26T C25T C27T 106.5(9) . . ?
C215 C214 C213 119.5(9) . . ?
C215 C214 C37T 122.3(9) . . ?
C213 C214 C37T 118.2(9) . . ?
C232 C233 C234 118.9(9) . . ?
C232 C233 C45T 121.7(10) . . ?
C234 C233 C45T 119.4(9) . . ?
C335 C334 C333 123.5(9) . . ?
C133 C132 C131 119.3(9) . . ?
C326 C321 C322 119.6(9) . . ?
C326 C321 N13 120.6(9) . . ?
C322 C321 N13 119.8(9) . . ?
O11 C136 C135 122.5(9) . . ?
O11 C136 C131 116.6(9) . . ?
C135 C136 C131 120.7(9) . . ?
C123 C124 C125 119.9(9) . . ?
O22 C211 C212 122.4(9) . . ?
O22 C211 C216 117.4(10) . . ?
C212 C211 C216 120.2(10) . . ?
C235 C234 C233 125.8(10) . . ?
C132 C133 C134 119.2(9) . . ?
C132 C133 C17T 122.4(10) . . ?
C134 C133 C17T 118.3(9) . . ?
N22 C216 C215 125.4(9) . . ?
N22 C216 C211 113.5(9) . . ?
C215 C216 C211 121.2(10) . . ?
C212 C213 C214 123.7(10) . . ?
C323 C324 C325 120.0(9) . . ?
C315 C314 C313 124.0(10) . . ?
O23 C316 C315 123.9(9) . . ?
O23 C316 C311 116.3(9) . . ?
C315 C316 C311 119.9(10) . . ?
C38T C37T C40T 108.9(9) . . ?
C38T C37T C39T 109.6(9) . . ?
C40T C37T C39T 107.9(9) . . ?
C38T C37T C214 108.4(8) . . ?
C40T C37T C214 110.1(8) . . ?
C39T C37T C214 112.0(9) . . ?
C06T C05T C07T 109.1(9) . . ?
C06T C05T C08T 107.8(9) . . ?
C07T C05T C08T 109.6(9) . . ?
C06T C05T C335 111.5(9) . . ?
C07T C05T C335 109.1(8) . . ?
C08T C05T C335 109.7(8) . . ?
C235 C41T C43T 108.5(11) . . ?
C235 C41T C44T 110.5(10) . . ?
C43T C41T C44T 110.7(11) . . ?
C235 C41T C42T 110.4(10) . . ?
C43T C41T C42T 111.8(12) . . ?
C44T C41T C42T 104.9(10) . . ?
C214 C215 C216 118.7(10) . . ?
C313 C09T C10T 113.3(9) . . ?
C313 C09T C12T 110.7(10) . . ?
C10T C09T C12T 105.7(9) . . ?
C313 C09T C11T 109.5(9) . . ?
C10T C09T C11T 108.8(10) . . ?
C12T C09T C11T 108.7(10) . . ?
C02T C01T C03T 108.1(15) . . ?
C02T C01T C04T 108.3(14) . . ?
C03T C01T C04T 105.9(13) . . ?
C02T C01T C333 110.0(10) . . ?
C03T C01T C333 112.2(10) . . ?
C04T C01T C333 112.1(9) . . ?
C315 C13T C16T 110.6(9) . . ?
C315 C13T C15T 108.0(9) . . ?
C16T C13T C15T 107.9(9) . . ?
C315 C13T C14T 112.8(9) . . ?
C16T C13T C14T 109.3(10) . . ?
C15T C13T C14T 108.0(10) . . ?
C19T C17T C20T 110.3(10) . . ?
C19T C17T C133 109.5(10) . . ?
C20T C17T C133 111.2(9) . . ?
C19T C17T C18T 109.7(10) . . ?
C20T C17T C18T 110.3(11) . . ?
C133 C17T C18T 105.6(9) . . ?
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 O13 1.995(6) . ?
Fe1 O12 2.014(6) . ?
Fe1 O11 2.031(7) . ?
Fe1 N12 2.070(8) . ?
Fe1 N11 2.072(7) . ?
Fe1 N13 2.140(8) . ?
Fe2 O21 2.021(6) . ?
Fe2 O22 2.027(6) . ?
Fe2 O23 2.029(7) . ?
Fe2 N21 2.085(8) . ?
Fe2 N23 2.105(8) . ?
Fe2 N22 2.129(7) . ?
O23 C316 1.304(11) . ?
O13 C336 1.305(10) . ?
O11 C136 1.298(11) . ?
O12 C236 1.289(11) . ?
N21 C116 1.372(12) . ?
N21 C125 1.426(12) . ?
O22 C211 1.311(11) . ?
N12 C231 1.352(11) . ?
N12 C221 1.410(11) . ?
O21 C111 1.281(10) . ?
C121 C126 1.384(12) . ?
C121 C122 1.387(12) . ?
C121 N11 1.424(11) . ?
N11 C131 1.347(12) . ?
C221 C222 1.395(12) . ?
C221 C226 1.415(12) . ?
N23 C311 1.328(11) . ?
N23 C325 1.396(12) . ?
C122 C123 1.392(13) . ?
N22 C216 1.369(12) . ?
N22 C225 1.409(12) . ?
C111 C116 1.435(13) . ?
C111 C112 1.480(13) . ?
N13 C331 1.335(11) . ?
N13 C321 1.440(11) . ?
C112 C113 1.348(13) . ?
C112 C29T 1.521(14) . ?
C222 C223 1.364(12) . ?
C332 C333 1.354(13) . ?
C332 C331 1.414(13) . ?
C333 C334 1.453(14) . ?
C333 C01T 1.535(13) . ?
C223 C224 1.411(13) . ?
C115 C114 1.392(12) . ?
C115 C116 1.405(13) . ?
C326 C321 1.354(13) . ?
C326 C325 1.411(13) . ?
C312 C313 1.350(13) . ?
C312 C311 1.442(13) . ?
C135 C134 1.379(13) . ?
C135 C136 1.437(13) . ?
C135 C21T 1.527(13) . ?
C225 C226 1.361(12) . ?
C225 C224 1.386(12) . ?
C232 C233 1.364(13) . ?
C232 C231 1.435(13) . ?
C28T C25T 1.522(13) . ?
C114 C113 1.422(13) . ?
C114 C25T 1.499(13) . ?
C311 C316 1.446(13) . ?
C45T C47T 1.501(14) . ?
C45T C48T 1.501(14) . ?
C45T C46T 1.547(14) . ?
C45T C233 1.550(13) . ?
C126 C125 1.381(13) . ?
C231 C236 1.421(13) . ?
C335 C334 1.375(13) . ?
C335 C336 1.410(13) . ?
C335 C05T 1.552(14) . ?
C313 C314 1.440(14) . ?
C313 C09T 1.509(14) . ?
C325 C324 1.410(13) . ?
C236 C235 1.456(14) . ?
C331 C336 1.478(13) . ?
C29T C30T 1.530(13) . ?
C29T C31T 1.544(14) . ?
C29T C32T 1.538(14) . ?
C123 C124 1.377(13) . ?
C323 C324 1.390(13) . ?
C323 C322 1.383(13) . ?
C21T C24T 1.533(14) . ?
C21T C23T 1.546(14) . ?
C21T C22T 1.557(13) . ?
C212 C213 1.381(13) . ?
C212 C211 1.409(13) . ?
C212 C33T 1.536(13) . ?
C315 C314 1.386(14) . ?
C315 C316 1.403(13) . ?
C315 C13T 1.536(15) . ?
C131 C132 1.428(13) . ?
C131 C136 1.463(14) . ?
C322 C321 1.418(13) . ?
C235 C234 1.368(14) . ?
C235 C41T 1.528(15) . ?
C33T C35T 1.527(14) . ?
C33T C34T 1.532(14) . ?
C33T C36T 1.559(14) . ?
C134 C133 1.428(14) . ?
C125 C124 1.407(13) . ?
C25T C26T 1.533(13) . ?
C25T C27T 1.573(13) . ?
C214 C215 1.360(13) . ?
C214 C213 1.453(13) . ?
C214 C37T 1.541(13) . ?
C233 C234 1.401(13) . ?
C132 C133 1.377(13) . ?
C211 C216 1.444(13) . ?
C133 C17T 1.557(14) . ?
C216 C215 1.420(13) . ?
C37T C38T 1.522(14) . ?
C37T C40T 1.535(13) . ?
C37T C39T 1.533(14) . ?
C05T C06T 1.522(14) . ?
C05T C07T 1.533(14) . ?
C05T C08T 1.547(14) . ?
C41T C43T 1.527(18) . ?
C41T C44T 1.546(15) . ?
C41T C42T 1.565(17) . ?
C09T C10T 1.530(15) . ?
C09T C12T 1.529(16) . ?
C09T C11T 1.557(15) . ?
C01T C02T 1.477(17) . ?
C01T C03T 1.494(18) . ?
C01T C04T 1.494(17) . ?
C13T C16T 1.544(15) . ?
C13T C15T 1.547(15) . ?
C13T C14T 1.542(14) . ?
C17T C19T 1.511(16) . ?
C17T C20T 1.523(15) . ?
C17T C18T 1.566(16) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660922
