#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:22:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179324 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/21/4322161.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_4322161
loop_
_publ_author_name
'Scott S. Turner'
'Peter Day'
'K. M. Abdul Malik'
'Michael B. Hursthouse'
'Simon J. Teat'
'Elizabeth J. MacLean'
'Lee Martin'
'Samual A. French'
_publ_section_title
;
 Effect of Included Solvent Molecules on the Physical Properties of the
 Paramagnetic Charge Transfer Salts
 β''-(bedt-ttf)4[(H3O)Fe(C2O4)3].Solvent (bedt-ttf =
 Bis(ethylenedithio)tetrathiafulvalene)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3543
_journal_page_last               3549
_journal_paper_doi               10.1021/ic990102u
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C51 H32 Fe N O13 S32'
_chemical_formula_weight         1948.55
_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                90.00
_cell_angle_beta                 93.273(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2557(15)
_cell_length_b                   19.818(3)
_cell_length_c                   34.801(5)
_cell_measurement_temperature    90(2)
_cell_volume                     7061.7(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.887
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.68830
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_sigmaI/netI    0.1019
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            23702
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.85
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    1.221
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3948
_refine_diff_density_max         1.743
_refine_diff_density_min         -2.672
_refine_diff_density_rms         0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.278
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         9063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.278
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.1240
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=3D1/[σ²(Fo²)+(0.0648P)²+346.7361P] where P=3D(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2952
_refine_ls_wR_factor_ref         0.3087
_reflns_number_gt                6813
_reflns_number_total             9063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990102u_2.cif
_cod_data_source_block           90K
_cod_original_cell_volume        7061.8(17)
_cod_database_code               4322161
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 0.0000 0.07956(13) 0.2500 0.0444(9) Uani 1 2 d S . .
S1 S 0.2809(2) 0.17543(12) -0.04960(7) 0.0138(5) Uani 1 1 d . . .
S2 S 0.0428(2) 0.24901(13) -0.07517(7) 0.0126(5) Uani 1 1 d . . .
S3 S 0.4142(3) 0.19743(14) -0.12132(9) 0.0215(6) Uani 1 1 d . . .
S4 S 0.1231(3) 0.28052(16) -0.15216(8) 0.0233(6) Uani 1 1 d . . .
S5 S 0.1639(2) 0.14293(12) 0.03082(7) 0.0109(5) Uani 1 1 d . . .
S6 S -0.0787(2) 0.21436(12) 0.00734(7) 0.0120(5) Uani 1 1 d . . .
S7 S 0.0877(2) 0.10889(13) 0.10889(7) 0.0146(5) Uani 1 1 d . . .
S8 S -0.2075(2) 0.19168(13) 0.07909(7) 0.0145(5) Uani 1 1 d . . .
S9 S 0.8857(2) 0.04360(12) -0.03721(7) 0.0096(4) Uani 1 1 d . . .
S10 S 0.6487(2) 0.11899(12) -0.06185(7) 0.0111(5) Uani 1 1 d . . .
S11 S 1.0240(2) 0.07530(13) -0.10722(7) 0.0129(5) Uani 1 1 d . . .
S12 S 0.7443(2) 0.16140(13) -0.13695(7) 0.0154(5) Uani 1 1 d . . .
S13 S 0.7602(2) 0.01029(12) 0.04386(7) 0.0103(4) Uani 1 1 d . . .
S14 S 0.5258(2) 0.08769(12) 0.01871(7) 0.0110(5) Uani 1 1 d . . .
S15 S 0.6720(2) -0.02163(13) 0.12129(7) 0.0151(5) Uani 1 1 d . . .
S16 S 0.3889(2) 0.06713(14) 0.08942(7) 0.0167(5) Uani 1 1 d . . .
C1 C 0.1257(9) 0.2034(5) -0.0388(3) 0.0113(18) Uani 1 1 d . . .
C2 C 0.1661(10) 0.2442(5) -0.1078(3) 0.0140(19) Uani 1 1 d . . .
C3 C 0.2651(13) 0.2668(9) -0.1790(4) 0.040(4) Uani 1 1 d . . .
H3A H 0.2386 0.2667 -0.2068 0.048 Uiso 1 1 calc R . .
H3B H 0.3265 0.3048 -0.1742 0.048 Uiso 1 1 calc R . .
O3 O -0.0999(9) 0.0133(5) 0.2163(2) 0.029(2) Uani 1 1 d . . .
C4 C 0.3392(12) 0.1977(7) -0.1685(4) 0.034(3) Uani 1 1 d . . .
H4A H 0.4068 0.1899 -0.1872 0.040 Uiso 1 1 calc R . .
H4B H 0.2759 0.1600 -0.1709 0.040 Uiso 1 1 calc R . .
O4 O -0.2734(10) -0.0538(5) 0.2154(3) 0.035(2) Uani 1 1 d . . .
C5 C 0.2764(10) 0.2120(5) -0.0951(3) 0.0132(19) Uani 1 1 d . . .
O5 O 0.1523(13) 0.0662(5) 0.2173(3) 0.046(3) Uani 1 1 d . . .
C6 C 0.0753(10) 0.1879(5) -0.0050(3) 0.0147(19) Uani 1 1 d . . .
O6 O 0.3288(17) 0.0008(6) 0.2148(4) 0.073(5) Uani 1 1 d . . .
C7 C -0.0702(9) 0.1791(5) 0.0534(3) 0.0109(18) Uani 1 1 d . . .
C8 C -0.1496(9) 0.1666(5) 0.1272(3) 0.0123(18) Uani 1 1 d . . .
H8A H -0.0947 0.2032 0.1387 0.015 Uiso 1 1 calc R . .
H8B H -0.2258 0.1611 0.1431 0.015 Uiso 1 1 calc R . .
C9 C -0.0713(9) 0.1016(5) 0.1289(3) 0.0121(18) Uani 1 1 d . . .
H9A H -0.1219 0.0661 0.1146 0.015 Uiso 1 1 calc R . .
H9B H -0.0592 0.0870 0.1560 0.015 Uiso 1 1 calc R . .
C10 C 0.0460(9) 0.1471(5) 0.0646(3) 0.0115(18) Uani 1 1 d . . .
C11 C 0.7334(10) 0.0730(5) -0.0257(3) 0.0127(19) Uani 1 1 d . . .
C12 C 0.7781(10) 0.1197(5) -0.0924(3) 0.0130(19) Uani 1 1 d . A .
C13 C 0.836(2) 0.1011(12) -0.1672(6) 0.017(5) Uiso 0.51(3) 1 d P A 1
H13A H 0.7997 0.0551 -0.1644 0.020 Uiso 0.51(3) 1 calc PR A 1
H13B H 0.8233 0.1143 -0.1946 0.020 Uiso 0.51(3) 1 calc PR A 1
C14 C 0.978(2) 0.1005(11) -0.1556(6) 0.018(5) Uiso 0.51(3) 1 d P A 1
H14A H 1.0126 0.1465 -0.1596 0.021 Uiso 0.51(3) 1 calc PR A 1
H14B H 1.0218 0.0700 -0.1733 0.021 Uiso 0.51(3) 1 calc PR A 1
C13A C 0.8664(19) 0.1319(10) -0.1680(5) 0.008(4) Uiso 0.49(3) 1 d P A 2
H13C H 0.8247 0.1243 -0.1940 0.009 Uiso 0.49(3) 1 calc PR A 2
H13D H 0.9328 0.1678 -0.1702 0.009 Uiso 0.49(3) 1 calc PR A 2
C14A C 0.9361(18) 0.0667(9) -0.1546(5) 0.006(4) Uiso 0.49(3) 1 d P A 2
H14C H 0.9989 0.0536 -0.1739 0.008 Uiso 0.49(3) 1 calc PR A 2
H14D H 0.8707 0.0301 -0.1534 0.008 Uiso 0.49(3) 1 calc PR A 2
C15 C 0.8858(9) 0.0857(5) -0.0813(3) 0.0083(16) Uani 1 1 d . A .
C16 C 0.6818(9) 0.0591(5) 0.0084(3) 0.0119(18) Uani 1 1 d . . .
C17 C 0.5281(9) 0.0518(5) 0.0643(3) 0.0098(17) Uani 1 1 d . B .
C18 C 0.4543(15) 0.0507(8) 0.1390(4) 0.017(3) Uiso 0.73(3) 1 d P B 1
H18A H 0.5173 0.0867 0.1468 0.020 Uiso 0.73(3) 1 calc PR B 1
H18B H 0.3817 0.0528 0.1566 0.020 Uiso 0.73(3) 1 calc PR B 1
C19 C 0.5203(13) -0.0160(7) 0.1438(4) 0.013(3) Uiso 0.73(3) 1 d P B 1
H19A H 0.4609 -0.0514 0.1329 0.016 Uiso 0.73(3) 1 calc PR B 1
H19B H 0.5359 -0.0253 0.1716 0.016 Uiso 0.73(3) 1 calc PR B 1
C18A C 0.400(4) 0.026(2) 0.1313(12) 0.020(10) Uiso 0.27(3) 1 d P B 2
H18C H 0.3393 0.0453 0.1494 0.024 Uiso 0.27(3) 1 calc PR B 2
H18D H 0.3782 -0.0224 0.1273 0.024 Uiso 0.27(3) 1 calc PR B 2
C19A C 0.551(4) 0.033(2) 0.1489(12) 0.018(10) Uiso 0.27(3) 1 d P B 2
H19C H 0.5562 0.0200 0.1764 0.021 Uiso 0.27(3) 1 calc PR B 2
H19D H 0.5782 0.0814 0.1475 0.021 Uiso 0.27(3) 1 calc PR B 2
C20 C 0.6373(9) 0.0163(5) 0.0765(3) 0.0106(18) Uani 1 1 d . B .
C22 C -0.2032(16) -0.0106(6) 0.2310(4) 0.033(3) Uani 1 1 d . . .
C23 C 0.237(2) 0.0212(7) 0.2301(4) 0.053(6) Uani 1 1 d . . .
C24 C -0.073(2) 0.2236(7) -0.2309(6) 0.035(6) Uiso 0.50 1 d PG . .
C25 C -0.1552(16) 0.2709(9) -0.2155(5) 0.037(6) Uiso 0.50 1 d PG . .
C26 C -0.1348(18) 0.3394(8) -0.2216(6) 0.043(7) Uiso 0.50 1 d PG . .
C27 C -0.032(2) 0.3604(7) -0.2431(7) 0.043(7) Uiso 0.50 1 d PG . .
C28 C 0.0503(19) 0.3130(10) -0.2584(7) 0.052(8) Uiso 0.50 1 d PG . .
N1 N 0.030(2) 0.2446(9) -0.2523(7) 0.066(9) Uiso 0.50 1 d PG . .
O8 O 0.0423(17) 0.1601(8) 0.2783(4) 0.018(3) Uiso 0.50 1 d P . .
O1 O -0.1093(17) 0.1541(8) 0.2160(4) 0.019(3) Uiso 0.50 1 d P . .
O7 O 0.0491(18) 0.2718(9) 0.2754(5) 0.027(4) Uiso 0.50 1 d P . .
O2 O -0.1367(19) 0.2667(9) 0.2140(5) 0.031(4) Uiso 0.50 1 d P . .
C31 C 0.011(2) 0.2180(10) 0.2633(5) 0.013(4) Uiso 0.50 1 d P . .
C30 C -0.084(2) 0.2130(10) 0.2275(6) 0.014(4) Uiso 0.50 1 d P . .
O1W O -0.034(2) 0.3983(10) 0.2430(6) 0.045(5) Uiso 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'
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
O8 Fe1 O8 66.9(9) . 2 ?
O8 Fe1 O5 88.7(6) . 2 ?
O8 Fe1 O5 104.0(6) 2 2 ?
O8 Fe1 O5 104.0(6) . . ?
O8 Fe1 O5 88.7(6) 2 . ?
O5 Fe1 O5 164.8(5) 2 . ?
O8 Fe1 O3 98.8(5) . 2 ?
O8 Fe1 O3 160.4(6) 2 2 ?
O5 Fe1 O3 88.3(4) 2 2 ?
O5 Fe1 O3 81.7(4) . 2 ?
O8 Fe1 O3 160.4(6) . . ?
O8 Fe1 O3 98.8(5) 2 . ?
O5 Fe1 O3 81.7(4) 2 . ?
O5 Fe1 O3 88.3(4) . . ?
O3 Fe1 O3 98.0(5) 2 . ?
O8 Fe1 O1 18.9(5) . 2 ?
O8 Fe1 O1 78.9(7) 2 2 ?
O5 Fe1 O1 100.1(5) 2 2 ?
O5 Fe1 O1 90.3(5) . 2 ?
O3 Fe1 O1 84.1(5) 2 2 ?
O3 Fe1 O1 177.3(5) . 2 ?
O8 Fe1 O1 78.9(7) . . ?
O8 Fe1 O1 18.9(6) 2 . ?
O5 Fe1 O1 90.3(5) 2 . ?
O5 Fe1 O1 100.1(5) . . ?
O3 Fe1 O1 177.3(5) 2 . ?
O3 Fe1 O1 84.1(5) . . ?
O1 Fe1 O1 93.9(9) 2 . ?
C5 S1 C1 95.0(5) . . ?
C1 S2 C2 95.9(5) . . ?
C5 S3 C4 99.3(5) . . ?
C2 S4 C3 103.1(6) . . ?
C10 S5 C6 96.0(5) . . ?
C6 S6 C7 96.2(5) . . ?
C10 S7 C9 101.1(5) . . ?
C7 S8 C8 101.8(5) . . ?
C11 S9 C15 95.1(4) . . ?
C11 S10 C12 94.5(5) . . ?
C15 S11 C14 106.0(8) . . ?
C15 S11 C14A 95.9(7) . . ?
C14 S11 C14A 25.3(8) . . ?
C12 S12 C13A 105.4(7) . . ?
C12 S12 C13 96.6(7) . . ?
C13A S12 C13 21.5(7) . . ?
C16 S13 C20 95.9(5) . . ?
C17 S14 C16 95.2(5) . . ?
C20 S15 C19 103.0(5) . . ?
C20 S15 C19A 95.5(12) . . ?
C19 S15 C19A 32.1(13) . . ?
C18A S16 C17 109.5(15) . . ?
C18A S16 C18 24.9(15) . . ?
C17 S16 C18 100.0(6) . . ?
C6 C1 S2 123.9(7) . . ?
C6 C1 S1 121.0(7) . . ?
S2 C1 S1 115.0(6) . . ?
C5 C2 S4 130.7(8) . . ?
C5 C2 S2 115.8(8) . . ?
S4 C2 S2 113.4(6) . . ?
C4 C3 S4 113.6(9) . . ?
C22 O3 Fe1 114.4(8) . . ?
C3 C4 S3 113.0(8) . . ?
C2 C5 S1 118.2(8) . . ?
C2 C5 S3 126.4(8) . . ?
S1 C5 S3 115.2(6) . . ?
C23 O5 Fe1 115.1(8) . . ?
C1 C6 S6 123.1(8) . . ?
C1 C6 S5 122.0(8) . . ?
S6 C6 S5 114.8(6) . . ?
C10 C7 S8 129.2(8) . . ?
C10 C7 S6 116.0(7) . . ?
S8 C7 S6 114.7(5) . . ?
C9 C8 S8 114.4(7) . . ?
C8 C9 S7 113.8(7) . . ?
C7 C10 S5 116.9(7) . . ?
C7 C10 S7 127.5(8) . . ?
S5 C10 S7 115.6(5) . . ?
C16 C11 S9 122.4(7) . . ?
C16 C11 S10 122.3(8) . . ?
S9 C11 S10 115.3(5) . . ?
C15 C12 S10 117.8(8) . . ?
C15 C12 S12 127.3(8) . . ?
S10 C12 S12 114.7(6) . . ?
C14 C13 S12 111.4(16) . . ?
C13 C14 S11 117.2(16) . . ?
C14A C13A S12 114.8(13) . . ?
C13A C14A S11 112.9(13) . . ?
C12 C15 S11 126.8(7) . . ?
C12 C15 S9 117.0(7) . . ?
S11 C15 S9 116.2(5) . . ?
C11 C16 S13 123.3(8) . . ?
C11 C16 S14 121.4(8) . . ?
S13 C16 S14 115.2(6) . . ?
C20 C17 S14 117.5(7) . . ?
C20 C17 S16 127.7(7) . . ?
S14 C17 S16 114.7(5) . . ?
C19 C18 S16 113.5(10) . . ?
C18 C19 S15 114.2(10) . . ?
C19A C18A S16 107(3) . . ?
C18A C19A S15 112(3) . . ?
C17 C20 S15 128.2(7) . . ?
C17 C20 S13 116.1(7) . . ?
S15 C20 S13 115.6(5) . . ?
O4 C22 O3 123.9(12) . . ?
O4 C22 C23 120.9(15) . 2 ?
O3 C22 C23 115.2(14) . 2 ?
O6 C23 O5 128.0(15) . . ?
O6 C23 C22 118.6(18) . 2 ?
O5 C23 C22 113.3(14) . 2 ?
N1 C24 C25 106.3(12) 2_554 . ?
N1 C24 N1 19(2) 2_554 . ?
C25 C24 N1 120.0 . . ?
N1 C24 C28 46.8(9) 2_554 2_554 ?
C25 C24 C28 60.7(8) . 2_554 ?
N1 C24 C28 59.4(8) . 2_554 ?
C26 C25 C24 120.0 . . ?
C26 C25 C28 47.3(5) . 2_554 ?
C24 C25 C28 72.8(5) . 2_554 ?
C26 C25 N1 93.9(3) . 2_554 ?
C24 C25 N1 26.8(4) . 2_554 ?
C28 C25 N1 46.6(7) 2_554 2_554 ?
C28 C26 C27 42.2(5) 2_554 . ?
C28 C26 C25 78.1(5) 2_554 . ?
C27 C26 C25 120.0 . . ?
C27 C27 C28 101.2(16) 2_554 2_554 ?
C27 C27 C26 162.5(3) 2_554 . ?
C28 C27 C26 61.3(16) 2_554 . ?
C27 C27 C28 42.6(3) 2_554 . ?
C28 C27 C28 59.0(16) 2_554 . ?
C26 C27 C28 120.0 . . ?
C27 C28 C28 78(2) 2_554 2_554 ?
C27 C28 C26 76.5(16) 2_554 2_554 ?
C28 C28 C26 154.0(18) 2_554 2_554 ?
C27 C28 N1 156(2) 2_554 . ?
C28 C28 N1 77.70(9) 2_554 . ?
C26 C28 N1 127.2(6) 2_554 . ?
C27 C28 C27 36(2) 2_554 . ?
C28 C28 C27 42.56(8) 2_554 . ?
C26 C28 C27 112.7(7) 2_554 . ?
N1 C28 C27 120.0 . . ?
C27 C28 N1 134(3) 2_554 2_554 ?
C28 C28 N1 55.9(9) 2_554 2_554 ?
C26 C28 N1 147.3(16) 2_554 2_554 ?
N1 C28 N1 22.7(10) . 2_554 ?
C27 C28 N1 98.4(9) . 2_554 ?
C27 C28 C25 131(3) 2_554 2_554 ?
C28 C28 C25 148.6(14) 2_554 2_554 ?
C26 C28 C25 54.6(10) 2_554 2_554 ?
N1 C28 C25 72.7(5) . 2_554 ?
C27 C28 C25 166.1(14) . 2_554 ?
N1 C28 C25 93.4(6) 2_554 2_554 ?
C27 C28 C24 171(4) 2_554 2_554 ?
C28 C28 C24 102.6(13) 2_554 2_554 ?
C26 C28 C24 101.0(14) 2_554 2_554 ?
N1 C28 C24 26.8(13) . 2_554 ?
C27 C28 C24 145.0(13) . 2_554 ?
N1 C28 C24 46.9(4) 2_554 2_554 ?
C25 C28 C24 46.6(9) 2_554 2_554 ?
N1 N1 C24 135(5) 2_554 2_554 ?
N1 N1 C28 101.1(4) 2_554 . ?
C24 N1 C28 106(2) 2_554 . ?
N1 N1 C24 26(3) 2_554 . ?
C24 N1 C24 131(2) 2_554 . ?
C28 N1 C24 120.0 . . ?
N1 N1 C28 56.3(9) 2_554 2_554 ?
C24 N1 C28 147(3) 2_554 2_554 ?
C28 N1 C28 46.4(8) . 2_554 ?
C24 N1 C28 73.7(8) . 2_554 ?
N1 N1 C25 150(5) 2_554 2_554 ?
C24 N1 C25 47(2) 2_554 2_554 ?
C28 N1 C25 60.7(2) . 2_554 ?
C24 N1 C25 175(3) . 2_554 ?
C28 N1 C25 106.5(7) 2_554 2_554 ?
O1 O8 C30 81(2) 2 2 ?
O1 O8 C31 118(2) 2 . ?
C30 O8 C31 37.7(13) 2 . ?
O1 O8 C31 123(2) 2 2 ?
C30 O8 C31 54.0(14) 2 2 ?
C31 O8 C31 26.4(12) . 2 ?
O1 O8 Fe1 101(2) 2 . ?
C30 O8 Fe1 137.9(16) 2 . ?
C31 O8 Fe1 119.2(13) . . ?
C31 O8 Fe1 93.6(9) 2 . ?
O8 O1 C30 65(2) 2 . ?
O8 O1 C31 40.9(18) 2 2 ?
C30 O1 C31 24.7(12) . 2 ?
O8 O1 Fe1 60.1(18) 2 . ?
C30 O1 Fe1 111.6(14) . . ?
C31 O1 Fe1 90.1(9) 2 . ?
O2 O7 C31 109(2) 2 . ?
O2 O7 C30 70.0(19) 2 2 ?
C31 O7 C30 38.6(13) . 2 ?
O2 O7 C31 120(2) 2 2 ?
C31 O7 C31 28.7(13) . 2 ?
C30 O7 C31 57.6(14) 2 2 ?
O7 O2 C30 65.0(18) 2 . ?
O7 O2 C31 40.4(15) 2 2 ?
C30 O2 C31 24.6(11) . 2 ?
C30 C31 C31 124(4) 2 2 ?
C30 C31 O7 72(2) 2 . ?
C31 C31 O7 113.5(14) 2 . ?
C30 C31 O8 62(2) 2 . ?
C31 C31 O8 116.0(12) 2 . ?
O7 C31 O8 125.3(19) . . ?
C30 C31 C30 148(2) 2 . ?
C31 C31 C30 26(2) 2 . ?
O7 C31 C30 121.1(18) . . ?
O8 C31 C30 113.6(17) . . ?
C30 C31 O1 40.9(19) 2 2 ?
C31 C31 O1 120.5(18) 2 2 ?
O7 C31 O1 109.3(16) . 2 ?
O8 C31 O1 21.1(9) . 2 ?
C30 C31 O1 127.6(15) . 2 ?
C30 C31 O2 41.2(19) 2 2 ?
C31 C31 O2 125(2) 2 2 ?
O7 C31 O2 31.0(11) . 2 ?
O8 C31 O2 98.5(15) . 2 ?
C30 C31 O2 144.2(16) . 2 ?
O1 C31 O2 79.8(11) 2 2 ?
C30 C31 O7 130(3) 2 2 ?
C31 C31 O7 37.8(9) 2 2 ?
O7 C31 O7 80.0(17) . 2 ?
O8 C31 O7 153.5(17) . 2 ?
C30 C31 O7 42.2(10) . 2 ?
O1 C31 O7 154.6(15) 2 2 ?
O2 C31 O7 102.8(13) 2 2 ?
C30 C31 O8 117(2) 2 2 ?
C31 C31 O8 37.6(8) 2 2 ?
O7 C31 O8 150.8(17) . 2 ?
O8 C31 O8 80.0(15) . 2 ?
C30 C31 O8 37.3(10) . 2 ?
O1 C31 O8 90.6(11) 2 2 ?
O2 C31 O8 147.4(15) 2 2 ?
O7 C31 O8 73.5(10) 2 2 ?
C31 C30 O8 81(2) 2 2 ?
C31 C30 O7 69(2) 2 2 ?
O8 C30 O7 137(2) 2 2 ?
C31 C30 O1 114(3) 2 . ?
O8 C30 O1 34.1(11) 2 . ?
O7 C30 O1 156(2) 2 . ?
C31 C30 O2 114(3) 2 . ?
O8 C30 O2 148(2) 2 . ?
O7 C30 O2 45.0(13) 2 . ?
O1 C30 O2 126(2) . . ?
C31 C30 C31 30(2) 2 . ?
O8 C30 C31 88.7(17) 2 . ?
O7 C30 C31 80.3(16) 2 . ?
O1 C30 C31 115.3(18) . . ?
O2 C30 C31 118.7(18) . . ?
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 O8 1.913(15) . ?
Fe1 O8 1.913(15) 2 ?
Fe1 O5 2.002(11) 2 ?
Fe1 O5 2.002(11) . ?
Fe1 O3 2.003(9) 2 ?
Fe1 O3 2.003(9) . ?
Fe1 O1 2.165(16) 2 ?
Fe1 O1 2.165(16) . ?
S1 C5 1.741(10) . ?
S1 C1 1.746(9) . ?
S2 C1 1.737(10) . ?
S2 C2 1.750(11) . ?
S3 C5 1.749(10) . ?
S3 C4 1.773(14) . ?
S4 C2 1.736(10) . ?
S4 C3 1.796(13) . ?
S5 C10 1.735(10) . ?
S5 C6 1.746(10) . ?
S6 C6 1.741(11) . ?
S6 C7 1.745(10) . ?
S7 C10 1.749(10) . ?
S7 C9 1.814(9) . ?
S8 C7 1.728(10) . ?
S8 C8 1.813(10) . ?
S9 C11 1.735(11) . ?
S9 C15 1.747(9) . ?
S10 C11 1.745(10) . ?
S10 C12 1.747(10) . ?
S11 C15 1.735(10) . ?
S11 C14 1.79(2) . ?
S11 C14A 1.843(18) . ?
S12 C12 1.773(10) . ?
S12 C13A 1.798(19) . ?
S12 C13 1.88(2) . ?
S13 C16 1.730(10) . ?
S13 C20 1.749(9) . ?
S14 C17 1.737(10) . ?
S14 C16 1.754(10) . ?
S15 C20 1.748(10) . ?
S15 C19 1.784(14) . ?
S15 C19A 1.94(4) . ?
S16 C18A 1.67(4) . ?
S16 C17 1.743(10) . ?
S16 C18 1.846(15) . ?
C1 C6 1.347(14) . ?
C2 C5 1.351(14) . ?
C3 C4 1.60(2) . ?
O3 C22 1.291(18) . ?
O4 C22 1.225(18) . ?
O5 C23 1.31(2) . ?
O6 C23 1.18(2) . ?
C7 C10 1.387(13) . ?
C8 C9 1.517(13) . ?
C11 C16 1.354(14) . ?
C12 C15 1.332(13) . ?
C13 C14 1.49(3) . ?
C13A C14A 1.54(3) . ?
C17 C20 1.370(13) . ?
C18 C19 1.489(19) . ?
C18A C19A 1.64(6) . ?
C22 C23 1.554(18) 2 ?
C23 C22 1.554(18) 2 ?
C24 N1 0.86(3) 2_554 ?
C24 C25 1.3900 . ?
C24 N1 1.3900 . ?
C24 C28 1.829(7) 2_554 ?
C25 C26 1.3900 . ?
C25 C28 1.67(2) 2_554 ?
C25 N1 1.83(3) 2_554 ?
C26 C28 1.25(2) 2_554 ?
C26 C27 1.3900 . ?
C27 C27 0.84(4) 2_554 ?
C27 C28 0.960(6) 2_554 ?
C27 C28 1.3900 . ?
C28 C27 0..959(8) 2_554 ?
C28 C28 1.22(3) 2_554 ?
C28 C26 1.25(3) 2_554 ?
C28 N1 1.3900 . ?
C28 N1 1.641(18) 2_554 ?
C28 C25 1.67(2) 2_554 ?
C28 C24 1.829(15) 2_554 ?
N1 N1 0.64(3) 2_554 ?
N1 C24 0.86(3) 2_554 ?
N1 C28 1.640(15) 2_554 ?
N1 C25 1.83(3) 2_554 ?
O8 O1 0.714(19) 2 ?
O8 C30 1.16(2) 2 ?
O8 C31 1.29(2) . ?
O8 C31 1.90(2) 2 ?
O1 O8 0.714(19) 2 ?
O1 C30 1.26(3) . ?
O1 C31 1.75(3) 2 ?
O7 O2 0.96(2) 2 ?
O7 C31 1.20(3) . ?
O7 C30 1.23(3) 2 ?
O7 C31 1.80(3) 2 ?
O2 O7 0.96(2) 2 ?
O2 C30 1.27(3) . ?
O2 C31 1.76(3) 2 ?
C31 C30 0.80(3) 2 ?
C31 C31 0.94(4) 2 ?
C31 C30 1.54(3) . ?
C31 O1 1.75(3) 2 ?
C31 O2 1.76(3) 2 ?
C31 O7 1.80(3) 2 ?
C31 O8 1.90(2) 2 ?
C30 C31 0.80(3) 2 ?
C30 O8 1.16(2) 2 ?
C30 O7 1.23(3) 2 ?
O1W O1W 0.82(4) 2 ?
