#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:11:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179316 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/13/4321350.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_4321350
loop_
_publ_author_name
'Seth M. Cohen'
'Brendon O'Sulliva'
'Kenneth N. Raymond'
_publ_contact_author
;
      Kenneth N. Raymond
      Department of Chemistry
      University of California
      Berkeley
      CA 94720-1460
      USA
;
_publ_contact_author_email       raymond@socrates.berkeley.edu
_publ_contact_author_fax         '1 510 4865283'
_publ_contact_author_phone       '1 510 6427219'
_publ_section_title
;
 Mixed Hydroxypyridinonate Ligands as Iron Chelators1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4339
_journal_page_last               4346
_journal_paper_doi               10.1021/ic000239g
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        synthetic
_chemical_formula_sum            'C29 H32 Fe N5 O6'
_chemical_formula_weight         602.45
_chemical_name_common            'Ferric TREN-Me-3,2-HOPOIAM'
_chemical_name_systematic
; 
Fe[TREN-Me-3,2-HOPOIAM]
;
_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
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 98.1420(10)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            8
_cell_length_a                   18.1186(3)
_cell_length_b                   17.5926(2)
_cell_length_c                   25.0476(2)
_cell_measurement_reflns_used    5633
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      1.62
_cell_volume                     7903.53(17)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL XP'
_computing_publication_material  'Siemens SHELXTL XL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method       'ω 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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16165
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.419
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.013
_exptl_crystal_description       'Transparent blocks'
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.095
_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         5633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_obs          0.0540
_refine_ls_shift/esd_max         0.728
_refine_ls_shift/esd_mean        0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0885P)²+22.1178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1644
_refine_ls_wR_factor_obs         0.1495
_reflns_number_observed          4546
_reflns_number_total             5633
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000239g_1.cif
_cod_data_source_block           '[Fe-THI]'
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0885P)^2^+22.1178P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0885P)^2^+22.1178P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7903.5(2)
_cod_database_code               4321350
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.07845(3) 0.01266(3) 0.63872(2) 0.0244(2) Uani 1 d . .
O12 O 0.09077(14) 0.02180(14) 0.56078(10) 0.0280(6) Uani 1 d . .
O13 O 0.00253(14) -0.06739(15) 0.60484(10) 0.0283(6) Uani 1 d . .
O22 O 0.17060(14) -0.0521(2) 0.64121(10) 0.0307(6) Uani 1 d . .
O33 O -0.00473(13) 0.07607(14) 0.65938(10) 0.0274(6) Uani 1 d . .
O23 O 0.08435(14) -0.03420(15) 0.71370(10) 0.0278(6) Uani 1 d . .
O32 O 0.14064(14) 0.10235(14) 0.65516(11) 0.0299(6) Uani 1 d . .
O31 O 0.2900(2) 0.2533(2) 0.59910(13) 0.0454(8) Uani 1 d . .
O21 O 0.3715(2) -0.1753(2) 0.67731(12) 0.0436(8) Uani 1 d . .
O11 O 0.1830(2) -0.0588(2) 0.42438(13) 0.0605(10) Uani 1 d . .
N22 N 0.2976(2) -0.1069(2) 0.61456(14) 0.0386(9) Uani 1 d . .
H22A H 0.2562(2) -0.0825(2) 0.60765(14) 0.046 Uiso 1 calc R .
N13 N -0.0089(2) -0.1510(2) 0.53366(13) 0.0314(8) Uani 1 d . .
N32 N 0.2735(2) 0.1333(2) 0.6262(2) 0.0408(9) Uani 1 d . .
H32A H 0.2425(2) 0.0992(2) 0.6335(2) 0.049 Uiso 1 calc R .
N1 N 0.3419(2) 0.0253(2) 0.55029(15) 0.0368(9) Uani 1 d . .
N7 N -0.0642(2) 0.1758(2) 0.68797(12) 0.0300(8) Uani 1 d . .
H7A H -0.0657(2) 0.2240(2) 0.69339(12) 0.036 Uiso 1 calc R .
N12 N 0.1888(2) 0.0321(2) 0.48842(15) 0.0397(9) Uani 1 d . .
H12A H 0.1687(2) 0.0513(2) 0.51447(15) 0.048 Uiso 1 calc R .
N23 N 0.1608(2) -0.1030(2) 0.77690(13) 0.0311(8) Uani 1 d . .
C27 C 0.1435(2) -0.0728(2) 0.72741(15) 0.0260(9) Uani 1 d . .
C17 C 0.0199(2) -0.0875(2) 0.5590(2) 0.0263(9) Uani 1 d . .
C14 C 0.0991(2) -0.0687(2) 0.48933(15) 0.0306(9) Uani 1 d . .
C18 C 0.0723(2) -0.0417(2) 0.53481(15) 0.0262(9) Uani 1 d . .
C23 C 0.3146(2) -0.1376(2) 0.6633(2) 0.0324(10) Uani 1 d . .
C13 C 0.1599(2) -0.0311(3) 0.4641(2) 0.0379(11) Uani 1 d . .
C38 C 0.0477(2) 0.1999(2) 0.64751(15) 0.0258(9) Uani 1 d . .
C34 C 0.1692(2) 0.2222(2) 0.61933(15) 0.0273(9) Uani 1 d . .
C39 C 0.1194(2) 0.1724(2) 0.64073(15) 0.0255(9) Uani 1 d . .
C24 C 0.2590(2) -0.1245(2) 0.7017(2) 0.0292(9) Uani 1 d . .
C41 C -0.1236(2) 0.1285(2) 0.7032(2) 0.0372(10) Uani 1 d . .
H41A H -0.1588(2) 0.1598(2) 0.7184(2) 0.056 Uiso 1 calc R .
H41B H -0.1029(2) 0.0917(2) 0.7295(2) 0.056 Uiso 1 calc R .
H41C H -0.1484(2) 0.1027(2) 0.6720(2) 0.056 Uiso 1 calc R .
C35 C 0.1455(2) 0.2953(2) 0.6044(2) 0.0331(10) Uani 1 d . .
H35A H 0.1777(2) 0.3273(2) 0.5892(2) 0.040 Uiso 1 calc R .
C29 C 0.1099(2) -0.0915(3) 0.8173(2) 0.0399(11) Uani 1 d . .
H29A H 0.1299(2) -0.1163(3) 0.8504(2) 0.060 Uiso 1 calc R .
H29B H 0.0620(2) -0.1126(3) 0.8041(2) 0.060 Uiso 1 calc R .
H29C H 0.1048(2) -0.0381(3) 0.8238(2) 0.060 Uiso 1 calc R .
C40 C -0.0077(2) 0.1472(2) 0.66590(15) 0.0256(9) Uani 1 d . .
C16 C 0.0161(2) -0.1757(2) 0.4871(2) 0.0365(10) Uani 1 d . .
H16A H -0.0042(2) -0.2194(2) 0.4699(2) 0.044 Uiso 1 calc R .
C33 C 0.2490(2) 0.2040(2) 0.6134(2) 0.0346(10) Uani 1 d . .
C15 C 0.0694(2) -0.1374(3) 0.4662(2) 0.0366(10) Uani 1 d . .
H15A H 0.0872(2) -0.1565(3) 0.4358(2) 0.044 Uiso 1 calc R .
C26 C 0.2254(2) -0.1437(3) 0.7905(2) 0.0407(11) Uani 1 d . .
H26A H 0.2363(2) -0.1640(3) 0.8250(2) 0.049 Uiso 1 calc R .
C37 C 0.0278(2) 0.2744(2) 0.6338(2) 0.0294(9) Uani 1 d . .
H37A H -0.0185(2) 0.2925(2) 0.6398(2) 0.035 Uiso 1 calc R .
C11 C 0.3252(2) 0.0269(3) 0.4910(2) 0.0421(11) Uani 1 d . .
H11A H 0.3212(2) -0.0248(3) 0.4774(2) 0.051 Uiso 1 calc R .
H11B H 0.3660(2) 0.0514(3) 0.4764(2) 0.051 Uiso 1 calc R .
C28 C 0.1941(2) -0.0839(2) 0.6882(2) 0.0272(9) Uani 1 d . .
C36 C 0.0758(2) 0.3221(2) 0.6113(2) 0.0360(10) Uani 1 d . .
H36A H 0.0614(2) 0.3713(2) 0.6010(2) 0.043 Uiso 1 calc R .
C19 C -0.0661(3) -0.1944(3) 0.5567(2) 0.0465(12) Uani 1 d . .
H19A H -0.0808(3) -0.2375(3) 0.5343(2) 0.070 Uiso 1 calc R .
H19B H -0.1087(3) -0.1625(3) 0.5587(2) 0.070 Uiso 1 calc R .
H19C H -0.0462(3) -0.2114(3) 0.5923(2) 0.070 Uiso 1 calc R .
C22 C 0.3447(2) -0.1118(3) 0.5723(2) 0.0407(11) Uani 1 d . .
H22B H 0.3137(2) -0.1208(3) 0.5380(2) 0.049 Uiso 1 calc R .
H22C H 0.3784(2) -0.1546(3) 0.5796(2) 0.049 Uiso 1 calc R .
C25 C 0.2735(2) -0.1550(3) 0.7547(2) 0.0408(11) Uani 1 d . .
H25A H 0.3167(2) -0.1832(3) 0.7648(2) 0.049 Uiso 1 calc R .
C32 C 0.3524(2) 0.1134(3) 0.6278(2) 0.0467(12) Uani 1 d . .
H32B H 0.3633(2) 0.0689(3) 0.6504(2) 0.056 Uiso 1 calc R .
H32C H 0.3828(2) 0.1550(3) 0.6442(2) 0.056 Uiso 1 calc R .
C31 C 0.3734(2) 0.0972(3) 0.5724(2) 0.0472(12) Uani 1 d . .
H31A H 0.3556(2) 0.1383(3) 0.5482(2) 0.057 Uiso 1 calc R .
H31B H 0.4273(2) 0.0954(3) 0.5749(2) 0.057 Uiso 1 calc R .
C21 C 0.3901(2) -0.0390(3) 0.5686(2) 0.0417(11) Uani 1 d . .
H21A H 0.4178(2) -0.0274(3) 0.6037(2) 0.050 Uiso 1 calc R .
H21B H 0.4257(2) -0.0469(3) 0.5436(2) 0.050 Uiso 1 calc R .
C12 C 0.2535(2) 0.0689(3) 0.4717(2) 0.0473(12) Uani 1 d . .
H12B H 0.2571(2) 0.1203(3) 0.4858(2) 0.057 Uiso 1 calc R .
H12C H 0.2469(2) 0.0721(3) 0.4326(2) 0.057 Uiso 1 calc R .
O90 O 0.4150(6) 0.0096(6) 0.7600(5) 0.113(3) Uani 0.53 d P 1
C90 C 0.3074(7) 0.0543(10) 0.8000(12) 0.250(18) Uani 0.53 d P 1
H90A H 0.2838(7) 0.0626(10) 0.8315(12) 0.375 Uiso 0.53 calc PR 1
H90B H 0.2775(7) 0.0203(10) 0.7759(12) 0.375 Uiso 0.53 calc PR 1
H90C H 0.3125(7) 0.1019(10) 0.7821(12) 0.375 Uiso 0.53 calc PR 1
C93 C 0.5200(9) -0.0338(8) 0.7271(7) 0.062(4) Uani 0.53 d P 1
H93A H 0.5677(9) -0.0585(8) 0.7306(7) 0.093 Uiso 0.53 calc PR 1
H93B H 0.5251(9) 0.0178(8) 0.7156(7) 0.093 Uiso 0.53 calc PR 1
H93C H 0.4855(9) -0.0602(8) 0.7009(7) 0.093 Uiso 0.53 calc PR 1
C92 C 0.4935(24) -0.0343(32) 0.7769(20) 0.356(38) Uani 0.53 d P 1
H92A H 0.5262(24) -0.0068(32) 0.8042(20) 0.427 Uiso 0.53 calc PR 1
H92B H 0.4861(24) -0.0856(32) 0.7893(20) 0.427 Uiso 0.53 calc PR 1
C91 C 0.3729(14) 0.0246(12) 0.8141(12) 0.189(10) Uani 0.53 d P 1
H91A H 0.3680(14) -0.0231(12) 0.8326(12) 0.227 Uiso 0.53 calc PR 1
H91B H 0.4030(14) 0.0586(12) 0.8387(12) 0.227 Uiso 0.53 calc PR 1
C83 C 0.4542(13) -0.2201(14) 0.2669(11) 0.340(13) Uiso 1 d . .
C80 C 0.4244(8) -0.1561(8) 0.4455(6) 0.076(4) Uiso 0.48 d P .
C81 C 0.3320(14) -0.2347(15) 0.4123(12) 0.146(8) Uiso 0.48 d P .
O80 O 0.4186(17) -0.2146(17) 0.3566(12) 0.278(12) Uiso 0.48 d P .
C82 C 0.3575(22) -0.1573(23) 0.2805(16) 0.264(17) Uiso 0.48 d P .
C80A C 0.3714(7) -0.1848(7) 0.4331(5) 0.068(3) Uiso 0.52 d P .
C81A C 0.2898(9) -0.2185(9) 0.4259(6) 0.093(4) Uiso 0.52 d P .
C82A C 0.4247(12) -0.2439(12) 0.3088(10) 0.139(7) Uiso 0.52 d P .
O80A O 0.3376(15) -0.2169(15) 0.3622(11) 0.266(10) Uiso 0.52 d P .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O32 Fe1 O33 85.87(10) . . ?
O32 Fe1 O12 90.00(11) . . ?
O33 Fe1 O12 113.54(11) . . ?
O32 Fe1 O22 89.97(11) . . ?
O33 Fe1 O22 163.39(11) . . ?
O12 Fe1 O22 82.49(10) . . ?
O32 Fe1 O23 100.33(11) . . ?
O33 Fe1 O23 86.01(10) . . ?
O12 Fe1 O23 158.66(10) . . ?
O22 Fe1 O23 78.92(10) . . ?
O32 Fe1 O13 166.06(11) . . ?
O33 Fe1 O13 90.24(10) . . ?
O12 Fe1 O13 79.28(10) . . ?
O22 Fe1 O13 97.35(11) . . ?
O23 Fe1 O13 92.74(10) . . ?
C18 O12 Fe1 111.0(2) . . ?
C17 O13 Fe1 108.8(2) . . ?
C28 O22 Fe1 115.4(2) . . ?
C40 O33 Fe1 129.2(2) . . ?
C27 O23 Fe1 113.3(2) . . ?
C39 O32 Fe1 123.9(2) . . ?
C23 N22 C22 124.1(3) . . ?
C17 N13 C16 120.5(3) . . ?
C17 N13 C19 119.3(3) . . ?
C16 N13 C19 120.2(3) . . ?
C33 N32 C32 121.0(4) . . ?
C21 N1 C31 111.5(3) . . ?
C21 N1 C11 111.1(3) . . ?
C31 N1 C11 112.2(3) . . ?
C40 N7 C41 122.3(3) . . ?
C13 N12 C12 121.3(4) . . ?
C27 N23 C26 121.0(3) . . ?
C27 N23 C29 119.4(3) . . ?
C26 N23 C29 119.6(3) . . ?
O23 C27 N23 122.5(3) . . ?
O23 C27 C28 118.6(3) . . ?
N23 C27 C28 118.9(3) . . ?
O13 C17 N13 121.5(3) . . ?
O13 C17 C18 118.8(3) . . ?
N13 C17 C18 119.7(3) . . ?
C18 C14 C15 118.2(4) . . ?
C18 C14 C13 124.1(4) . . ?
C15 C14 C13 117.6(4) . . ?
O12 C18 C14 127.2(4) . . ?
O12 C18 C17 113.8(3) . . ?
C14 C18 C17 118.9(4) . . ?
O21 C23 N22 123.7(4) . . ?
O21 C23 C24 120.5(4) . . ?
N22 C23 C24 115.8(3) . . ?
O11 C13 N12 122.6(4) . . ?
O11 C13 C14 121.4(4) . . ?
N12 C13 C14 116.0(4) . . ?
C37 C38 C39 120.0(4) . . ?
C37 C38 C40 120.2(3) . . ?
C39 C38 C40 119.7(3) . . ?
C35 C34 C39 119.1(3) . . ?
C35 C34 C33 115.6(4) . . ?
C39 C34 C33 125.2(4) . . ?
O32 C39 C34 120.2(3) . . ?
O32 C39 C38 121.2(3) . . ?
C34 C39 C38 118.6(3) . . ?
C28 C24 C25 117.7(4) . . ?
C28 C24 C23 123.3(3) . . ?
C25 C24 C23 119.1(3) . . ?
C36 C35 C34 122.3(4) . . ?
O33 C40 N7 118.5(3) . . ?
O33 C40 C38 122.3(3) . . ?
N7 C40 C38 119.1(3) . . ?
C15 C16 N13 120.7(4) . . ?
O31 C33 N32 122.0(4) . . ?
O31 C33 C34 120.5(4) . . ?
N32 C33 C34 117.5(4) . . ?
C16 C15 C14 121.5(4) . . ?
C25 C26 N23 121.3(4) . . ?
C36 C37 C38 121.2(4) . . ?
N1 C11 C12 112.1(4) . . ?
O22 C28 C24 126.6(3) . . ?
O22 C28 C27 113.1(3) . . ?
C24 C28 C27 120.3(3) . . ?
C35 C36 C37 118.8(4) . . ?
N22 C22 C21 111.8(4) . . ?
C26 C25 C24 120.8(4) . . ?
N32 C32 C31 112.9(4) . . ?
N1 C31 C32 112.0(4) . . ?
N1 C21 C22 111.3(3) . . ?
N12 C12 C11 112.4(4) . . ?
C93 O90 C92 4.6(24) 2_656 . ?
C93 O90 C91 111.5(14) 2_656 . ?
C92 O90 C91 110.5(21) . . ?
C93 C92 O90 99.5(27) . . ?
C90 C91 O90 110.4(24) . . ?
C82A C83 C83 143.9(26) . 2_655 ?
C81A C81 C80A 94.9(27) . . ?
C81A C81 O80A 117.3(31) . . ?
C80A C81 O80A 96.8(24) . . ?
C82A O80 O80A 106.4(26) . . ?
C80 C80A C81 155.0(20) . . ?
C80 C80A C81A 168.2(14) . . ?
C81 C80A C81A 35.7(13) . . ?
C80 C80A O80A 124.3(15) . . ?
C81 C80A O80A 43.8(15) . . ?
C81A C80A O80A 66.8(11) . . ?
C81 C81A C80A 49.4(19) . . ?
C81 C81A O80A 37.4(20) . . ?
C80A C81A O80A 64.2(11) . . ?
C83 C82A O80 134.1(27) . . ?
C83 C82A C82 76.8(18) . . ?
O80 C82A C82 84.2(20) . . ?
C81 O80A O80 107.8(27) . . ?
C81 O80A C80A 39.4(14) . . ?
O80 O80A C80A 83.5(18) . . ?
C81 O80A C81A 25.3(14) . . ?
O80 O80A C81A 130.0(23) . . ?
C80A O80A C81A 49.0(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 O32 1.949(3) . ?
Fe1 O33 2.001(2) . ?
Fe1 O12 2.003(3) . ?
Fe1 O22 2.015(3) . ?
Fe1 O23 2.040(3) . ?
Fe1 O13 2.065(3) . ?
O12 C18 1.312(5) . ?
O13 C17 1.282(5) . ?
O22 C28 1.319(5) . ?
O33 C40 1.263(5) . ?
O23 C27 1.274(4) . ?
O32 C39 1.326(5) . ?
O31 C33 1.228(5) . ?
O21 C23 1.235(5) . ?
O11 C13 1.233(5) . ?
N22 C23 1.330(5) . ?
N22 C22 1.452(5) . ?
N13 C17 1.352(5) . ?
N13 C16 1.381(5) . ?
N13 C19 1.470(5) . ?
N32 C33 1.345(6) . ?
N32 C32 1.466(5) . ?
N1 C21 1.461(5) . ?
N1 C31 1.466(6) . ?
N1 C11 1.474(6) . ?
N7 C40 1.330(5) . ?
N7 C41 1.453(5) . ?
N12 C13 1.339(6) . ?
N12 C12 1.452(5) . ?
N23 C27 1.344(5) . ?
N23 C26 1.374(5) . ?
N23 C29 1.478(5) . ?
C27 C28 1.450(5) . ?
C17 C18 1.443(5) . ?
C14 C18 1.384(5) . ?
C14 C15 1.415(6) . ?
C14 C13 1.498(6) . ?
C23 C24 1.506(5) . ?
C38 C37 1.390(5) . ?
C38 C39 1.419(5) . ?
C38 C40 1.487(5) . ?
C34 C35 1.390(6) . ?
C34 C39 1.416(5) . ?
C34 C33 1.509(6) . ?
C24 C28 1.374(5) . ?
C24 C25 1.423(6) . ?
C35 C36 1.382(6) . ?
C16 C15 1.343(6) . ?
C26 C25 1.351(6) . ?
C37 C36 1.384(6) . ?
C11 C12 1.513(6) . ?
C22 C21 1.534(6) . ?
C32 C31 1.517(7) . ?
O90 C93 1.40(2) 2_656 ?
O90 C92 1.62(4) . ?
O90 C91 1.67(3) . ?
C90 C91 1.30(3) . ?
C93 C92 1.40(4) . ?
C83 C82A 1.31(3) . ?
C83 C83 1.97(4) 2_655 ?
C80 C80A 1.09(2) . ?
C81 C81A 0.92(3) . ?
C81 C80A 1.20(2) . ?
C81 O80A 1.31(3) . ?
O80 C82A 1.32(3) . ?
O80 O80A 1.49(3) . ?
C82 C82A 2.01(4) . ?
C80A C81A 1.58(2) . ?
C80A O80A 1.88(3) . ?
C81A O80A 1.92(3) . ?
