#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/28/7202823.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_7202823
loop_
_publ_author_name
'Martin, Lee'
'Day, Peter'
'Clegg, William'
'Harrington, Ross W.'
'Horton, Peter N.'
'Bingham, Ann'
'Hursthouse, Michael B.'
'McMillan, Paul'
'Firth, Steven'
_publ_section_title
;
 Multi-layered molecular charge-transfer salts containing alkali metal
 ions
;
_journal_issue                   31
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3324
_journal_paper_doi               10.1039/b702442h
_journal_volume                  17
_journal_year                    2007
_chemical_formula_moiety
'2.5 C 10 H 8 S 8 0.6+, 1.5 C 12 H 24 O 6, 1.5 K +, C 6 Fe O 12 3-, 6 H 2 O'
_chemical_formula_sum            'C49 H68 Fe K1.5 O27 S20'
_chemical_formula_weight         1844.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 104.622(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.9933(11)
_cell_length_b                   11.0441(4)
_cell_length_c                   20.7262(7)
_cell_measurement_reflns_used    9182
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.62
_cell_measurement_theta_min      2.19
_cell_volume                     7307.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX2 CCD diffractometer'
_diffrn_measurement_method       'thin-slice ω scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6712
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            79494
_diffrn_reflns_theta_full        28.64
_diffrn_reflns_theta_max         28.64
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3810
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.164
_refine_diff_density_min         -2.296
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         22106
_refine_ls_number_restraints     1448
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0466P)²+5.4225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                16946
_reflns_number_total             22106
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b702442h.txt
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C49 H68 Fe K1.50 O27 S20'
_cod_database_code               7202823
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
K1 K -0.15044(3) 0.27781(6) 0.90542(3) 0.0585(2) Uani 1 1 d . A .
K2 K 0.00869(3) 0.19677(10) 0.77609(5) 0.0287(2) Uani 0.50 1 d P . .
O1 O -0.12263(6) 0.47656(19) 0.98980(10) 0.0451(5) Uani 1 1 d DU . .
C1 C -0.09391(10) 0.4459(3) 1.04892(17) 0.0612(9) Uani 1 1 d DU A .
H1A H -0.0887 0.5168 1.0791 0.073 Uiso 1 1 calc R . .
H1B H -0.0670 0.4220 1.0396 0.073 Uiso 1 1 calc R . .
C2 C -0.11043(11) 0.3445(3) 1.08132(14) 0.0616(10) Uani 1 1 d DU . .
H2A H -0.0911 0.3279 1.1254 0.074 Uiso 1 1 calc R A .
H2B H -0.1380 0.3670 1.0884 0.074 Uiso 1 1 calc R . .
O2 O -0.11474(6) 0.2372(2) 1.04044(9) 0.0456(5) Uani 1 1 d DU A .
C3 C -0.13666(11) 0.1430(3) 1.06293(15) 0.0599(9) Uani 1 1 d DU . .
H3A H -0.1661 0.1675 1.0582 0.072 Uiso 1 1 calc R A .
H3B H -0.1237 0.1266 1.1107 0.072 Uiso 1 1 calc R . .
C4 C -0.13533(10) 0.0320(3) 1.02324(16) 0.0558(9) Uani 1 1 d DU A .
H4A H -0.1059 0.0115 1.0248 0.067 Uiso 1 1 calc R . .
H4B H -0.1477 -0.0366 1.0424 0.067 Uiso 1 1 calc R . .
O3 O -0.15841(6) 0.05125(18) 0.95517(11) 0.0456(5) Uani 1 1 d DU . .
C5 C -0.15761(11) -0.0520(3) 0.91536(19) 0.0571(9) Uani 1 1 d DU A .
H5A H -0.1720 -0.1203 0.9312 0.069 Uiso 1 1 calc R . .
H5B H -0.1283 -0.0761 0.9186 0.069 Uiso 1 1 calc R . .
C6 C -0.17919(11) -0.0229(3) 0.84469(18) 0.0563(8) Uani 1 1 d DU . .
H6A H -0.1803 -0.0960 0.8166 0.068 Uiso 1 1 calc R A .
H6B H -0.2082 0.0037 0.8417 0.068 Uiso 1 1 calc R . .
O4 O -0.15665(6) 0.07139(18) 0.82133(11) 0.0445(5) Uani 1 1 d DU A .
C7 C -0.1729(7) 0.0888(12) 0.7528(6) 0.053(4) Uani 0.40(2) 1 d PDU A 1
H7A H -0.2037 0.0984 0.7423 0.063 Uiso 0.40(2) 1 calc PR A 1
H7B H -0.1663 0.0185 0.7277 0.063 Uiso 0.40(2) 1 calc PR A 1
C8 C -0.1532(6) 0.1997(9) 0.7347(8) 0.058(4) Uani 0.40(2) 1 d PDU A 1
H8A H -0.1225 0.1885 0.7462 0.070 Uiso 0.40(2) 1 calc PR A 1
H8B H -0.1628 0.2118 0.6859 0.070 Uiso 0.40(2) 1 calc PR A 1
O5 O -0.16311(6) 0.3083(2) 0.76843(9) 0.0446(5) Uani 1 1 d DU . .
C9 C -0.1546(4) 0.4162(8) 0.7388(5) 0.025(2) Uani 0.40(2) 1 d PDU A 1
H9A H -0.1729 0.4246 0.6931 0.029 Uiso 0.40(2) 1 calc PR A 1
H9B H -0.1250 0.4193 0.7367 0.029 Uiso 0.40(2) 1 calc PR A 1
C10 C -0.1637(4) 0.5126(11) 0.7836(4) 0.029(2) Uani 0.40(2) 1 d PDU A 1
H10A H -0.1609 0.5930 0.7641 0.035 Uiso 0.40(2) 1 calc PR A 1
H10B H -0.1930 0.5041 0.7870 0.035 Uiso 0.40(2) 1 calc PR A 1
O6 O -0.13479(6) 0.50517(17) 0.85167(10) 0.0434(5) Uani 1 1 d DU . .
C11 C -0.1447(4) 0.6033(10) 0.8885(4) 0.025(2) Uani 0.40(2) 1 d PDU A 1
H11A H -0.1742 0.5995 0.8907 0.030 Uiso 0.40(2) 1 calc PR A 1
H11B H -0.1397 0.6815 0.8684 0.030 Uiso 0.40(2) 1 calc PR A 1
C12 C -0.1160(4) 0.5883(11) 0.9552(5) 0.032(2) Uani 0.40(2) 1 d PDU A 1
H12A H -0.0868 0.5891 0.9508 0.038 Uiso 0.40(2) 1 calc PR A 1
H12B H -0.1194 0.6585 0.9831 0.038 Uiso 0.40(2) 1 calc PR A 1
C7A C -0.1747(4) 0.1033(11) 0.7536(4) 0.065(3) Uani 0.60(2) 1 d PDU A 2
H7AA H -0.2047 0.1221 0.7477 0.077 Uiso 0.60(2) 1 calc PR A 2
H7AB H -0.1726 0.0336 0.7246 0.077 Uiso 0.60(2) 1 calc PR A 2
C8A C -0.1534(3) 0.2097(8) 0.7329(5) 0.056(2) Uani 0.60(2) 1 d PDU A 2
H8AA H -0.1227 0.1968 0.7438 0.067 Uiso 0.60(2) 1 calc PR A 2
H8AB H -0.1636 0.2236 0.6843 0.067 Uiso 0.60(2) 1 calc PR A 2
C9A C -0.1480(4) 0.4220(9) 0.7488(6) 0.067(3) Uani 0.60(2) 1 d PDU A 2
H9AA H -0.1609 0.4360 0.7008 0.081 Uiso 0.60(2) 1 calc PR A 2
H9AB H -0.1173 0.4167 0.7550 0.081 Uiso 0.60(2) 1 calc PR A 2
C10A C -0.1575(4) 0.5257(10) 0.7874(5) 0.076(3) Uani 0.60(2) 1 d PDU A 2
H10C H -0.1490 0.6028 0.7703 0.091 Uiso 0.60(2) 1 calc PR A 2
H10D H -0.1879 0.5293 0.7849 0.091 Uiso 0.60(2) 1 calc PR A 2
C11A C -0.1336(5) 0.5998(9) 0.8985(6) 0.071(3) Uani 0.60(2) 1 d PDU A 2
H11C H -0.1621 0.6120 0.9045 0.085 Uiso 0.60(2) 1 calc PR A 2
H11D H -0.1251 0.6757 0.8801 0.085 Uiso 0.60(2) 1 calc PR A 2
C12A C -0.1051(4) 0.5771(10) 0.9629(6) 0.067(3) Uani 0.60(2) 1 d PDU A 2
H12C H -0.0768 0.5573 0.9581 0.080 Uiso 0.60(2) 1 calc PR A 2
H12D H -0.1032 0.6488 0.9922 0.080 Uiso 0.60(2) 1 calc PR A 2
O7 O -0.02604(11) 0.2525(3) 0.88482(18) 0.0368(8) Uani 0.50 1 d PDU A -1
C13 C -0.03772(19) 0.1545(5) 0.9202(3) 0.0392(12) Uani 0.50 1 d PDU A -1
H13A H -0.0651 0.1216 0.8952 0.047 Uiso 0.50 1 calc PR A -1
H13B H -0.0404 0.1823 0.9643 0.047 Uiso 0.50 1 calc PR A -1
C14 C -0.00533(18) 0.0602(5) 0.9286(2) 0.0383(11) Uani 0.50 1 d PDU A -1
H14A H 0.0228 0.0964 0.9451 0.046 Uiso 0.50 1 calc PR A -1
H14B H -0.0094 -0.0010 0.9614 0.046 Uiso 0.50 1 calc PR A -1
O8 O -0.00895(11) 0.0042(3) 0.86467(17) 0.0356(8) Uani 0.50 1 d PDU A -1
C15 C 0.02454(18) -0.0795(5) 0.8657(3) 0.0419(12) Uani 0.50 1 d PDU A -1
H15A H 0.0252 -0.1430 0.8997 0.050 Uiso 0.50 1 calc PR A -1
H15B H 0.0518 -0.0366 0.8769 0.050 Uiso 0.50 1 calc PR A -1
C16 C 0.01684(19) -0.1354(5) 0.7978(3) 0.0413(12) Uani 0.50 1 d PDU . -1
H16A H 0.0360 -0.2048 0.7988 0.050 Uiso 0.50 1 calc PR . -1
H16B H -0.0123 -0.1655 0.7834 0.050 Uiso 0.50 1 calc PR . -1
O9 O 0.02391(14) -0.0455(4) 0.7519(2) 0.0376(9) Uani 0.50 1 d PDU . -1
C17 C 0.0107(2) -0.0854(5) 0.6847(3) 0.0427(12) Uani 0.50 1 d PDU . -1
H17A H -0.0202 -0.0954 0.6719 0.051 Uiso 0.50 1 calc PR . -1
H17B H 0.0235 -0.1649 0.6800 0.051 Uiso 0.50 1 calc PR . -1
C18 C 0.0232(2) 0.0046(6) 0.6399(3) 0.0454(15) Uani 0.50 1 d PDU A -1
H18A H 0.0539 0.0174 0.6541 0.054 Uiso 0.50 1 calc PR A -1
H18B H 0.0162 -0.0268 0.5937 0.054 Uiso 0.50 1 calc PR A -1
O10 O 0.00214(11) 0.1172(3) 0.64185(17) 0.0361(8) Uani 0.50 1 d PDU A -1
C19 C 0.01835(17) 0.2106(5) 0.6081(2) 0.0387(11) Uani 0.50 1 d PDU A -1
H19A H 0.0169 0.1849 0.5618 0.046 Uiso 0.50 1 calc PR A -1
H19B H 0.0481 0.2255 0.6309 0.046 Uiso 0.50 1 calc PR A -1
C20 C -0.00598(17) 0.3234(5) 0.6072(2) 0.0386(11) Uani 0.50 1 d PDU A -1
H20A H 0.0046 0.3868 0.5819 0.046 Uiso 0.50 1 calc PR A -1
H20B H -0.0358 0.3086 0.5850 0.046 Uiso 0.50 1 calc PR A -1
O11 O -0.00199(12) 0.3629(3) 0.67375(17) 0.0345(8) Uani 0.50 1 d PDU A -1
C21 C -0.02251(17) 0.4754(5) 0.6764(3) 0.0388(12) Uani 0.50 1 d PDU . -1
H21A H -0.0528 0.4674 0.6552 0.047 Uiso 0.50 1 calc PR . -1
H21B H -0.0108 0.5382 0.6521 0.047 Uiso 0.50 1 calc PR . -1
C22 C -0.0160(2) 0.5109(6) 0.7474(3) 0.0361(13) Uani 0.50 1 d PDU . -1
H22A H 0.0144 0.5168 0.7690 0.043 Uiso 0.50 1 calc PR . -1
H22B H -0.0289 0.5907 0.7505 0.043 Uiso 0.50 1 calc PR . -1
O12 O -0.03489(12) 0.4203(3) 0.7799(2) 0.0351(8) Uani 0.50 1 d PDU A -1
C23 C -0.0357(2) 0.4555(6) 0.8457(3) 0.0397(13) Uani 0.50 1 d PDU A -1
H23A H -0.0531 0.5290 0.8442 0.048 Uiso 0.50 1 calc PR A -1
H23B H -0.0069 0.4738 0.8723 0.048 Uiso 0.50 1 calc PR A -1
C24 C -0.05380(17) 0.3523(5) 0.8767(3) 0.0389(11) Uani 0.50 1 d PDU A -1
H24A H -0.0578 0.3773 0.9206 0.047 Uiso 0.50 1 calc PR A -1
H24B H -0.0814 0.3292 0.8477 0.047 Uiso 0.50 1 calc PR A -1
S1 S 0.634442(16) 0.34987(5) 0.97987(3) 0.02067(10) Uani 1 1 d . . .
S2 S 0.644469(15) 0.63910(5) 1.05461(3) 0.01990(10) Uani 1 1 d . . .
S3 S 0.545319(15) 0.38059(4) 0.97220(3) 0.01967(10) Uani 1 1 d . . .
S4 S 0.553338(15) 0.61972(4) 1.03674(3) 0.01916(10) Uani 1 1 d . . .
C25 C 0.68149(6) 0.42549(18) 1.02516(11) 0.0212(4) Uani 1 1 d U . .
H25A H 0.6861 0.4069 1.0732 0.025 Uiso 1 1 calc R . .
H25B H 0.7056 0.3924 1.0104 0.025 Uiso 1 1 calc R . .
C26 C 0.68068(6) 0.56149(18) 1.01641(11) 0.0206(4) Uani 1 1 d U . .
H26A H 0.6732 0.5801 0.9681 0.025 Uiso 1 1 calc R . .
H26B H 0.7092 0.5935 1.0357 0.025 Uiso 1 1 calc R . .
C27 C 0.59581(6) 0.44118(17) 0.99823(9) 0.0161(3) Uani 1 1 d U . .
C28 C 0.59941(6) 0.55203(17) 1.02691(9) 0.0158(3) Uani 1 1 d U . .
C29 C 0.52098(6) 0.50013(17) 1.00165(9) 0.0162(3) Uani 1 1 d . . .
S5 S 0.614721(16) 0.35796(5) 0.77666(3) 0.02060(10) Uani 1 1 d . . .
S6 S 0.623796(15) 0.65264(5) 0.84492(3) 0.01959(10) Uani 1 1 d . . .
S7 S 0.526061(15) 0.38284(4) 0.77602(3) 0.01938(10) Uani 1 1 d . . .
S8 S 0.533988(15) 0.62540(4) 0.83565(3) 0.01962(10) Uani 1 1 d . . .
S9 S 0.426661(15) 0.38744(4) 0.76211(2) 0.01766(9) Uani 1 1 d . . .
S10 S 0.434750(15) 0.62368(4) 0.82888(3) 0.01871(10) Uani 1 1 d . . .
S11 S 0.334713(15) 0.37219(4) 0.73756(3) 0.02013(10) Uani 1 1 d . . .
S12 S 0.344928(16) 0.65655(5) 0.81752(3) 0.02226(11) Uani 1 1 d . . .
C30 C 0.66124(6) 0.43427(18) 0.82370(10) 0.0192(4) Uani 1 1 d U . .
H30A H 0.6641 0.4198 0.8718 0.023 Uiso 1 1 calc R . .
H30B H 0.6860 0.3982 0.8121 0.023 Uiso 1 1 calc R . .
C31 C 0.66128(6) 0.56959(18) 0.81162(10) 0.0191(4) Uani 1 1 d U . .
H31A H 0.6551 0.5843 0.7630 0.023 Uiso 1 1 calc R . .
H31B H 0.6897 0.6015 0.8319 0.023 Uiso 1 1 calc R . .
C32 C 0.57577(6) 0.44867(17) 0.79478(9) 0.0165(3) Uani 1 1 d U . .
C33 C 0.57943(6) 0.56126(17) 0.82140(9) 0.0160(3) Uani 1 1 d U . .
C34 C 0.50132(6) 0.50526(17) 0.80229(9) 0.0167(3) Uani 1 1 d U . .
C35 C 0.45914(6) 0.50584(17) 0.79804(9) 0.0168(3) Uani 1 1 d U . .
C36 C 0.38022(6) 0.45496(17) 0.77046(9) 0.0161(3) Uani 1 1 d U . .
C37 C 0.38408(6) 0.56482(17) 0.80104(10) 0.0169(3) Uani 1 1 d U . .
C38 C 0.29794(6) 0.44877(18) 0.77535(10) 0.0191(4) Uani 1 1 d U . .
H38A H 0.2694 0.4182 0.7546 0.023 Uiso 1 1 calc R . .
H38B H 0.3046 0.4278 0.8233 0.023 Uiso 1 1 calc R . .
C39 C 0.29790(6) 0.58508(18) 0.76860(10) 0.0195(4) Uani 1 1 d U . .
H39A H 0.2735 0.6182 0.7824 0.023 Uiso 1 1 calc R . .
H39B H 0.2945 0.6061 0.7211 0.023 Uiso 1 1 calc R . .
S13 S 0.593233(16) 0.36667(5) 0.56553(3) 0.02033(10) Uani 1 1 d . . .
S14 S 0.602125(16) 0.65245(5) 0.64430(3) 0.02031(10) Uani 1 1 d . . .
S15 S 0.505135(15) 0.38176(4) 0.57187(3) 0.01891(10) Uani 1 1 d . . .
S16 S 0.512746(15) 0.61983(4) 0.63661(3) 0.01909(10) Uani 1 1 d . . .
S17 S 0.406467(15) 0.37671(4) 0.56628(2) 0.01748(9) Uani 1 1 d . . .
S18 S 0.412921(15) 0.61793(4) 0.62662(2) 0.01819(9) Uani 1 1 d . . .
S19 S 0.314461(15) 0.35767(4) 0.53927(3) 0.01914(10) Uani 1 1 d . . .
S20 S 0.321491(15) 0.65216(4) 0.60681(3) 0.01877(10) Uani 1 1 d . . .
C40 C 0.63979(6) 0.43747(18) 0.61715(10) 0.0196(4) Uani 1 1 d U . .
H40A H 0.6420 0.4163 0.6643 0.024 Uiso 1 1 calc R . .
H40B H 0.6647 0.4039 0.6050 0.024 Uiso 1 1 calc R . .
C41 C 0.64030(6) 0.57378(18) 0.61074(10) 0.0196(4) Uani 1 1 d U . .
H41A H 0.6354 0.5947 0.5629 0.024 Uiso 1 1 calc R . .
H41B H 0.6686 0.6035 0.6338 0.024 Uiso 1 1 calc R . .
C42 C 0.55438(6) 0.45061(17) 0.58885(9) 0.0167(3) Uani 1 1 d U . .
C43 C 0.55785(6) 0.56085(17) 0.61853(9) 0.0166(3) Uani 1 1 d U . .
C44 C 0.48024(6) 0.50043(17) 0.60166(9) 0.0162(3) Uani 1 1 d U . .
C45 C 0.43830(6) 0.49862(17) 0.59870(9) 0.0169(3) Uani 1 1 d U . .
C46 C 0.35913(6) 0.44540(17) 0.57058(9) 0.0160(3) Uani 1 1 d U . .
C47 C 0.36232(6) 0.55834(17) 0.59754(9) 0.0162(3) Uani 1 1 d U . .
C48 C 0.27393(6) 0.44720(18) 0.56136(10) 0.0197(4) Uani 1 1 d U . .
H48A H 0.2462 0.4181 0.5353 0.024 Uiso 1 1 calc R . .
H48B H 0.2754 0.4345 0.6092 0.024 Uiso 1 1 calc R . .
C49 C 0.27743(6) 0.58154(19) 0.54879(10) 0.0210(4) Uani 1 1 d U . .
H49A H 0.2513 0.6221 0.5522 0.025 Uiso 1 1 calc R . .
H49B H 0.2803 0.5934 0.5028 0.025 Uiso 1 1 calc R . .
Fe Fe 0.192330(10) 0.29447(3) 0.899400(15) 0.02142(7) Uani 1 1 d . A .
O51 O 0.19530(5) 0.47500(14) 0.90651(8) 0.0272(3) Uani 1 1 d U . .
O52 O 0.22326(5) 0.31126(14) 0.99643(7) 0.0250(3) Uani 1 1 d U . .
O53 O 0.24433(5) 0.44971(15) 1.07634(8) 0.0303(4) Uani 1 1 d U . .
O54 O 0.21885(6) 0.62514(15) 0.97838(9) 0.0330(4) Uani 1 1 d U . .
O55 O 0.13913(5) 0.26207(15) 0.92440(8) 0.0279(3) Uani 1 1 d U . .
O56 O 0.15299(5) 0.29280(16) 0.80823(8) 0.0299(4) Uani 1 1 d U . .
O57 O 0.07199(6) 0.21604(19) 0.88112(10) 0.0410(4) Uani 1 1 d U A .
O58 O 0.08650(6) 0.2527(2) 0.75583(10) 0.0553(6) Uani 1 1 d U A .
O59 O 0.20683(5) 0.11619(14) 0.90739(8) 0.0263(3) Uani 1 1 d U . .
O60 O 0.23982(5) 0.29228(14) 0.85387(8) 0.0259(3) Uani 1 1 d U . .
O61 O 0.25255(6) -0.01526(16) 0.88369(9) 0.0386(4) Uani 1 1 d U . .
O62 O 0.26883(5) 0.15862(16) 0.79707(8) 0.0305(4) Uani 1 1 d U . .
C50 C 0.21263(7) 0.5180(2) 0.96416(11) 0.0242(4) Uani 1 1 d U . .
C51 C 0.22816(6) 0.4197(2) 1.01864(11) 0.0225(4) Uani 1 1 d U . .
C52 C 0.10669(7) 0.2446(2) 0.87595(12) 0.0270(4) Uani 1 1 d U A .
C53 C 0.11516(8) 0.2644(2) 0.80632(12) 0.0320(5) Uani 1 1 d U A .
C54 C 0.23569(7) 0.0844(2) 0.87996(11) 0.0255(4) Uani 1 1 d U A .
C55 C 0.24962(7) 0.1858(2) 0.83921(11) 0.0240(4) Uani 1 1 d U A .
O63 O 0.26692(6) -0.10683(18) 0.75828(10) 0.0418(5) Uani 1 1 d . . .
O64 O 0.24910(7) -0.25873(17) 0.87332(9) 0.0406(4) Uani 1 1 d . . .
O65 O 0.24622(5) 0.25433(15) 0.66526(8) 0.0306(4) Uani 1 1 d . . .
O66 O -0.23685(7) 0.30331(17) 0.87483(10) 0.0437(5) Uani 1 1 d . . .
O67 O 0.06651(14) 0.3135(4) 0.62020(19) 0.0475(10) Uani 0.50 1 d PU . .
O68 O 0.02637(15) 0.2132(5) 0.9793(2) 0.0668(15) Uani 0.50 1 d P . .
O69 O -0.07755(16) 0.0000(7) 0.8156(4) 0.125(3) Uani 0.50 1 d P . .
O70 O -0.06026(16) 0.1945(5) 0.9079(3) 0.0662(13) Uani 0.50 1 d PU . .
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'
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'
K K 0.2009 0.2494 '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 K1 O2 60.78(7) . . ?
O1 K1 O3 121.69(7) . . ?
O1 K1 O4 165.46(7) . . ?
O1 K1 O5 118.76(7) . . ?
O1 K1 O6 59.46(6) . . ?
O1 K1 O66 102.60(6) . . ?
O1 K1 O70 93.44(11) . . ?
O2 K1 O3 62.10(7) . . ?
O2 K1 O4 115.68(7) . . ?
O2 K1 O5 163.91(7) . . ?
O2 K1 O6 117.56(7) . . ?
O2 K1 O66 113.30(6) . . ?
O2 K1 O70 76.99(12) . . ?
O3 K1 O4 60.05(6) . . ?
O3 K1 O5 119.31(7) . . ?
O3 K1 O6 174.52(7) . . ?
O3 K1 O66 89.32(6) . . ?
O3 K1 O70 84.59(12) . . ?
O4 K1 O5 60.21(6) . . ?
O4 K1 O6 117.33(6) . . ?
O4 K1 O66 91.75(6) . . ?
O4 K1 O70 72.13(11) . . ?
O5 K1 O6 59.31(6) . . ?
O5 K1 O66 82.73(6) . . ?
O5 K1 O70 87.11(12) . . ?
O6 K1 O66 95.65(6) . . ?
O6 K1 O70 90.01(12) . . ?
O66 K1 O70 163.72(11) . . ?
O7 K2 O8 58.82(10) . . ?
O7 K2 O9 118.49(12) . . ?
O7 K2 O10 152.55(11) . . ?
O7 K2 O11 117.82(11) . . ?
O7 K2 O12 59.08(11) . . ?
O7 K2 O57 73.72(9) . . ?
O7 K2 O58 130.22(10) . . ?
O7 K2 C52 89.74(9) . . ?
O7 K2 C53 113.60(9) . . ?
O8 K2 O9 59.69(11) . . ?
O8 K2 O10 113.71(11) . . ?
O8 K2 O11 161.28(11) . . ?
O8 K2 O12 115.00(11) . . ?
O8 K2 O57 77.48(9) . . ?
O8 K2 O58 126.03(9) . . ?
O8 K2 C52 92.27(8) . . ?
O8 K2 C53 112.89(9) . . ?
O9 K2 O10 60.39(11) . . ?
O9 K2 O11 119.56(12) . . ?
O9 K2 O12 160.79(13) . . ?
O9 K2 O57 94.90(11) . . ?
O9 K2 O58 88.35(11) . . ?
O9 K2 C52 94.10(10) . . ?
O9 K2 C53 91.09(11) . . ?
O10 K2 O11 59.68(11) . . ?
O10 K2 O12 111.99(11) . . ?
O10 K2 O57 132.80(9) . . ?
O10 K2 O58 76.57(9) . . ?
O10 K2 C52 117.57(8) . . ?
O10 K2 C53 93.76(9) . . ?
O11 K2 O12 58.75(11) . . ?
O11 K2 O57 120.37(10) . . ?
O11 K2 O58 71.27(9) . . ?
O11 K2 C52 106.32(9) . . ?
O11 K2 C53 85.59(9) . . ?
O12 K2 O57 101.97(10) . . ?
O12 K2 O58 107.58(10) . . ?
O12 K2 C52 104.77(9) . . ?
O12 K2 C53 107.43(10) . . ?
O57 K2 O58 62.17(6) . . ?
O57 K2 C52 17.78(5) . . ?
O57 K2 C53 43.75(6) . . ?
O58 K2 C52 44.41(6) . . ?
O58 K2 C53 18.43(6) . . ?
C52 K2 C53 25.98(5) . . ?
K1 O1 C1 113.68(18) . . ?
K1 O1 C12 114.6(5) . . ?
K1 O1 C12A 117.7(5) . . ?
C1 O1 C12 118.8(5) . . ?
C1 O1 C12A 106.3(6) . . ?
C12 O1 C12A 14.8(7) . . ?
O1 C1 C2 109.7(3) . . ?
C1 C2 O2 110.4(2) . . ?
K1 O2 C2 114.33(17) . . ?
K1 O2 C3 109.17(17) . . ?
C2 O2 C3 113.2(2) . . ?
O2 C3 C4 109.7(2) . . ?
C3 C4 O3 109.8(2) . . ?
K1 O3 C4 115.21(18) . . ?
K1 O3 C5 119.95(18) . . ?
C4 O3 C5 111.7(2) . . ?
O3 C5 C6 109.0(2) . . ?
C5 C6 O4 109.1(3) . . ?
K1 O4 C6 109.79(17) . . ?
K1 O4 C7 117.5(6) . . ?
K1 O4 C7A 110.7(5) . . ?
C6 O4 C7 110.2(7) . . ?
C6 O4 C7A 113.0(4) . . ?
C7 O4 C7A 6.9(11) . . ?
O4 C7 C8 107.0(12) . . ?
C7 C8 O5 113.1(11) . . ?
K1 O5 C8 113.1(6) . . ?
K1 O5 C9 123.7(4) . . ?
K1 O5 C8A 116.6(4) . . ?
K1 O5 C9A 114.7(5) . . ?
C8 O5 C9 113.2(6) . . ?
C8 O5 C8A 3.8(8) . . ?
C8 O5 C9A 116.2(7) . . ?
C9 O5 C8A 109.5(5) . . ?
C9 O5 C9A 10.7(9) . . ?
C8A O5 C9A 112.7(5) . . ?
O5 C9 C10 103.8(8) . . ?
C9 C10 O6 111.6(9) . . ?
K1 O6 C10 106.4(5) . . ?
K1 O6 C11 112.1(5) . . ?
K1 O6 C10A 114.6(6) . . ?
K1 O6 C11A 111.0(5) . . ?
C10 O6 C11 106.8(6) . . ?
C10 O6 C10A 8.7(10) . . ?
C10 O6 C11A 120.4(7) . . ?
C11 O6 C10A 104.7(6) . . ?
C11 O6 C11A 15.2(8) . . ?
C10A O6 C11A 117.1(7) . . ?
O6 C11 C12 103.9(8) . . ?
O1 C12 C11 114.4(9) . . ?
O4 C7A C8A 111.7(7) . . ?
O5 C8A C7A 106.0(7) . . ?
O5 C9A C10A 112.6(9) . . ?
O6 C10A C9A 105.0(8) . . ?
O6 C11A C12A 113.8(9) . . ?
O1 C12A C11A 105.3(8) . . ?
K2 O7 C13 117.5(3) . . ?
K2 O7 C24 116.9(3) . . ?
K2 O7 O70 131.0(3) . . ?
C13 O7 C24 113.9(4) . . ?
C13 O7 O70 33.9(3) . . ?
C24 O7 O70 81.5(4) . . ?
O7 C13 C14 108.6(4) . . ?
C13 C14 O8 107.8(4) . . ?
K2 O8 C14 106.2(3) . . ?
K2 O8 C15 101.6(3) . . ?
C14 O8 C15 112.2(4) . . ?
O8 C15 C16 107.7(4) . . ?
K2 C16 C15 149.3(4) 2_546 . ?
K2 C16 O9 101.6(3) 2_546 . ?
C15 C16 O9 108.7(5) . . ?
K2 O9 K2 149.21(17) . 2_546 ?
K2 O9 C16 118.6(3) . . ?
K2 O9 C16 51.0(3) 2_546 . ?
K2 O9 C17 116.7(3) . . ?
K2 O9 C17 61.1(3) 2_546 . ?
C16 O9 C17 111.9(4) . . ?
K2 C17 O9 91.1(3) 2_546 . ?
K2 C17 C18 156.6(4) 2_546 . ?
O9 C17 C18 109.8(5) . . ?
C17 C18 O10 110.4(5) . . ?
K2 O10 C18 112.0(3) . . ?
K2 O10 C19 108.0(3) . . ?
C18 O10 C19 111.7(4) . . ?
O10 C19 C20 110.3(4) . . ?
O10 C19 O67 140.0(4) . . ?
C20 C19 O67 86.1(4) . . ?
C19 C20 O11 109.2(4) . . ?
K2 O11 C20 120.3(3) . . ?
K2 O11 C21 121.4(3) . . ?
C20 O11 C21 112.2(4) . . ?
K2 C21 O11 141.9(4) 2_556 . ?
K2 C21 C22 54.3(3) 2_556 . ?
O11 C21 C22 108.5(4) . . ?
K2 C22 C21 91.4(4) 2_556 . ?
K2 C22 O12 149.7(4) 2_556 . ?
C21 C22 O12 108.1(5) . . ?
K2 O12 C22 107.8(3) . . ?
K2 O12 C23 113.1(3) . . ?
C22 O12 C23 112.0(4) . . ?
O12 C23 C24 107.9(5) . . ?
O7 C24 C23 109.0(4) . . ?
O7 C24 O70 50.7(3) . . ?
C23 C24 O70 159.4(4) . . ?
C25 S1 C27 101.50(9) . . ?
C26 S2 C28 101.39(9) . . ?
C27 S3 C29 95.15(9) . . ?
C28 S4 C29 94.96(9) . . ?
S1 C25 C26 114.24(15) . . ?
S2 C26 C25 114.35(14) . . ?
S1 C27 S3 113.81(11) . . ?
S1 C27 C28 129.22(15) . . ?
S3 C27 C28 116.92(14) . . ?
S2 C28 S4 114.82(11) . . ?
S2 C28 C27 128.12(15) . . ?
S4 C28 C27 117.06(15) . . ?
S3 C29 S4 115.83(10) . . ?
S3 C29 C29 122.2(2) . 3_667 ?
S4 C29 C29 122.0(2) . 3_667 ?
C30 S5 C32 100.83(9) . . ?
C31 S6 C33 101.90(9) . . ?
C32 S7 C34 95.47(9) . . ?
C33 S8 C34 95.48(9) . . ?
C35 S9 C36 95.60(9) . . ?
C35 S10 C37 95.34(9) . . ?
C36 S11 C38 101.00(9) . . ?
C37 S12 C39 102.14(9) . . ?
S5 C30 C31 114.02(14) . . ?
S6 C31 C30 114.05(14) . . ?
S5 C32 S7 114.51(11) . . ?
S5 C32 C33 128.37(15) . . ?
S7 C32 C33 117.12(14) . . ?
S6 C33 S8 114.41(11) . . ?
S6 C33 C32 128.93(15) . . ?
S8 C33 C32 116.66(14) . . ?
S7 C34 S8 115.19(11) . . ?
S7 C34 C35 122.20(15) . . ?
S8 C34 C35 122.60(15) . . ?
S9 C35 S10 115.47(11) . . ?
S9 C35 C34 122.04(15) . . ?
S10 C35 C34 122.49(15) . . ?
S9 C36 S11 115.26(11) . . ?
S9 C36 C37 116.39(14) . . ?
S11 C36 C37 128.35(15) . . ?
S10 C37 S12 114.41(11) . . ?
S10 C37 C36 117.03(14) . . ?
S12 C37 C36 128.56(15) . . ?
S11 C38 C39 114.21(14) . . ?
S12 C39 C38 113.73(14) . . ?
C40 S13 C42 100.34(9) . . ?
C41 S14 C43 102.37(9) . . ?
C42 S15 C44 95.68(9) . . ?
C43 S16 C44 95.56(9) . . ?
C45 S17 C46 95.98(9) . . ?
C45 S18 C47 95.62(9) . . ?
C46 S19 C48 102.16(9) . . ?
C47 S20 C49 100.55(9) . . ?
S13 C40 C41 113.84(14) . . ?
S14 C41 C40 114.87(14) . . ?
S13 C42 S15 115.05(11) . . ?
S13 C42 C43 128.21(15) . . ?
S15 C42 C43 116.74(15) . . ?
S14 C43 S16 114.20(11) . . ?
S14 C43 C42 128.86(15) . . ?
S16 C43 C42 116.91(15) . . ?
S15 C44 S16 114.98(11) . . ?
S15 C44 C45 122.34(15) . . ?
S16 C44 C45 122.67(15) . . ?
S17 C45 S18 114.97(11) . . ?
S17 C45 C44 122.31(15) . . ?
S18 C45 C44 122.72(15) . . ?
S17 C46 S19 114.76(11) . . ?
S17 C46 C47 116.03(14) . . ?
S19 C46 C47 129.21(15) . . ?
S18 C47 S20 115.65(11) . . ?
S18 C47 C46 116.98(14) . . ?
S20 C47 C46 127.37(15) . . ?
S19 C48 C49 113.42(14) . . ?
S20 C49 C48 112.98(14) . . ?
O51 Fe O52 80.33(6) . . ?
O51 Fe O55 101.00(7) . . ?
O51 Fe O56 94.98(7) . . ?
O51 Fe O59 163.35(7) . . ?
O51 Fe O60 90.97(7) . . ?
O52 Fe O55 90.83(6) . . ?
O52 Fe O56 169.48(7) . . ?
O52 Fe O59 87.60(6) . . ?
O52 Fe O60 102.08(7) . . ?
O55 Fe O56 80.77(7) . . ?
O55 Fe O59 90.55(7) . . ?
O55 Fe O60 163.76(7) . . ?
O56 Fe O59 98.73(7) . . ?
O56 Fe O60 87.34(7) . . ?
O59 Fe O60 80.30(6) . . ?
Fe O51 C50 116.20(14) . . ?
Fe O52 C51 115.49(13) . . ?
Fe O55 C52 116.15(14) . . ?
Fe O56 C53 115.24(15) . . ?
K2 O57 C52 121.22(16) . . ?
K2 O58 C53 115.97(17) . . ?
Fe O59 C54 114.78(14) . . ?
Fe O60 C55 113.23(14) . . ?
O51 C50 O54 126.3(2) . . ?
O51 C50 C51 113.94(19) . . ?
O54 C50 C51 119.7(2) . . ?
O52 C51 O53 126.1(2) . . ?
O52 C51 C50 113.81(18) . . ?
O53 C51 C50 120.1(2) . . ?
K2 C52 O55 166.67(15) . . ?
K2 C52 O57 41.00(13) . . ?
K2 C52 C53 79.84(13) . . ?
O55 C52 O57 125.9(2) . . ?
O55 C52 C53 113.28(19) . . ?
O57 C52 C53 120.8(2) . . ?
K2 C53 O56 171.55(16) . . ?
K2 C53 O58 45.60(13) . . ?
K2 C53 C52 74.18(13) . . ?
O56 C53 O58 126.1(2) . . ?
O56 C53 C52 114.2(2) . . ?
O58 C53 C52 119.8(2) . . ?
O59 C54 O61 126.6(2) . . ?
O59 C54 C55 113.83(19) . . ?
O61 C54 C55 119.6(2) . . ?
O60 C55 O62 126.6(2) . . ?
O60 C55 C54 114.24(18) . . ?
O62 C55 C54 119.2(2) . . ?
K1 O70 O7 132.3(3) . . ?
K1 O70 C24 84.9(2) . . ?
O7 O70 C24 47.8(3) . . ?
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
K1 O1 2.812(2) . ?
K1 O2 2.7848(19) . ?
K1 O3 2.744(2) . ?
K1 O4 2.846(2) . ?
K1 O5 2.7841(19) . ?
K1 O6 2.8467(19) . ?
K1 O66 2.774(2) . ?
K1 O70 3.102(5) . ?
K2 O7 2.842(3) . ?
K2 O8 2.962(4) . ?
K2 O9 2.791(5) . ?
K2 O10 2.873(3) . ?
K2 O11 2.759(4) . ?
K2 O12 2.868(4) . ?
K2 O57 2.617(2) . ?
K2 O58 2.773(2) . ?
O1 C1 1.388(4) . ?
O1 C12 1.471(9) . ?
O1 C12A 1.428(9) . ?
C1 C2 1.479(5) . ?
C2 O2 1.442(4) . ?
O2 C3 1.412(4) . ?
C3 C4 1.483(5) . ?
C4 O3 1.440(4) . ?
O3 C5 1.411(4) . ?
C5 C6 1.493(5) . ?
C6 O4 1.433(3) . ?
O4 C7 1.398(11) . ?
O4 C7A 1.424(8) . ?
C7 C8 1.477(12) . ?
C8 O5 1.466(10) . ?
O5 C9 1.401(9) . ?
O5 C8A 1.397(8) . ?
O5 C9A 1.447(9) . ?
C9 C10 1.494(9) . ?
C10 O6 1.492(9) . ?
O6 C11 1.410(8) . ?
O6 C10A 1.373(9) . ?
O6 C11A 1.420(9) . ?
C11 C12 1.474(10) . ?
C7A C8A 1.487(8) . ?
C9A C10A 1.476(10) . ?
C11A C12A 1.447(10) . ?
O7 C13 1.414(6) . ?
O7 C24 1.415(6) . ?
O7 O70 1.479(6) . ?
C13 C14 1.471(7) . ?
C14 O8 1.440(6) . ?
O8 C15 1.437(6) . ?
C15 C16 1.500(7) . ?
C16 K2 2.416(6) 2_546 ?
C16 O9 1.434(7) . ?
O9 K2 3.046(5) 2_546 ?
O9 C17 1.421(6) . ?
C17 K2 2.668(6) 2_546 ?
C17 C18 1.489(8) . ?
C18 O10 1.431(6) . ?
O10 C19 1.424(6) . ?
C19 C20 1.480(7) . ?
C19 O67 1.918(7) . ?
C20 O11 1.421(6) . ?
O11 C21 1.423(6) . ?
C21 K2 2.632(6) 2_556 ?
C21 C22 1.484(7) . ?
C22 K2 2.138(6) 2_556 ?
C22 O12 1.434(6) . ?
O12 C23 1.423(6) . ?
C23 C24 1.505(7) . ?
C24 O70 1.890(8) . ?
S1 C25 1.804(2) . ?
S1 C27 1.7410(19) . ?
S2 C26 1.807(2) . ?
S2 C28 1.7416(19) . ?
S3 C27 1.749(2) . ?
S3 C29 1.734(2) . ?
S4 C28 1.7514(19) . ?
S4 C29 1.738(2) . ?
C25 C26 1.512(3) . ?
C27 C28 1.353(3) . ?
C29 C29 1.369(4) 3_667 ?
S5 C30 1.806(2) . ?
S5 C32 1.7436(19) . ?
S6 C31 1.811(2) . ?
S6 C33 1.7431(19) . ?
S7 C32 1.7456(19) . ?
S7 C34 1.736(2) . ?
S8 C33 1.7495(19) . ?
S8 C34 1.739(2) . ?
S9 C35 1.735(2) . ?
S9 C36 1.7515(19) . ?
S10 C35 1.735(2) . ?
S10 C37 1.750(2) . ?
S11 C36 1.743(2) . ?
S11 C38 1.811(2) . ?
S12 C37 1.742(2) . ?
S12 C39 1.807(2) . ?
C30 C31 1.515(3) . ?
C32 C33 1.353(3) . ?
C34 C35 1.372(3) . ?
C36 C37 1.360(3) . ?
C38 C39 1.512(3) . ?
S13 C40 1.813(2) . ?
S13 C42 1.7462(19) . ?
S14 C41 1.808(2) . ?
S14 C43 1.746(2) . ?
S15 C42 1.747(2) . ?
S15 C44 1.7406(19) . ?
S16 C43 1.7495(19) . ?
S16 C44 1.738(2) . ?
S17 C45 1.735(2) . ?
S17 C46 1.7588(19) . ?
S18 C45 1.737(2) . ?
S18 C47 1.754(2) . ?
S19 C46 1.746(2) . ?
S19 C48 1.812(2) . ?
S20 C47 1.7481(19) . ?
S20 C49 1.812(2) . ?
C40 C41 1.512(3) . ?
C42 C43 1.356(3) . ?
C44 C45 1.370(3) . ?
C46 C47 1.360(3) . ?
C48 C49 1.516(3) . ?
Fe O51 1.9998(16) . ?
Fe O52 2.0209(16) . ?
Fe O55 1.9839(16) . ?
Fe O56 2.0044(16) . ?
Fe O59 2.0232(16) . ?
Fe O60 2.0231(15) . ?
O51 C50 1.279(3) . ?
O52 C51 1.278(3) . ?
O53 C51 1.226(3) . ?
O54 C50 1.224(3) . ?
O55 C52 1.284(3) . ?
O56 C53 1.278(3) . ?
O57 C52 1.218(3) . ?
O58 C53 1.227(3) . ?
O59 C54 1.275(3) . ?
O60 C55 1.277(3) . ?
O61 C54 1.227(3) . ?
O62 C55 1.238(3) . ?
C50 C51 1.557(3) . ?
C52 C53 1.553(3) . ?
C54 C55 1.541(3) . ?
