#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:27:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179111 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/73/4307340.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_4307340
loop_
_publ_author_name
'Prasanta Ghosh'
'Keira Stobie'
'Eckhard Bill'
'Eberhard Bothe'
'Thomas Weyhermüller'
'Michael D. Ward'
'Jon A. McCleverty'
'Karl Wieghardt'
_publ_section_title
;
Electronic Structure of Nitric Oxide Adducts of
Bis(diaryl-1,2-dithiolene)iron Compounds: Four-Membered Electron-Transfer
Series [Fe(NO)(L)2]z (z= 1+, 0, 1-, 2-)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              522
_journal_page_last               532
_journal_paper_doi               10.1021/ic061874a
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         '[C10 H10 Co]+, [C32 H28 Fe N O S4]-'
_chemical_formula_sum            'C42 H38 Co Fe N O S4'
_chemical_formula_weight         815.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 91.709(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7605(3)
_cell_length_b                   14.7549(5)
_cell_length_c                   15.0400(6)
_cell_measurement_temperature    100(2)
_cell_volume                     1943.21(12)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
'626 images at 1.0 deg. stepwise rotation in omega and phi, 100 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32259
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.9039
_exptl_absorpt_correction_T_min  0.7022
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque trapezoid'
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.016(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         12751
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0245P)²+0.6959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                12231
_reflns_number_total             12751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061874asi20060929_051334_3.cif
_cod_data_source_block           '[Co(Cp)2][1a]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4307340
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.91198(2) 0.438292(14) 0.871279(13) 0.01500(4) Uani 1 1 d . . .
S1 S 0.94874(5) 0.33854(3) 0.76229(2) 0.02129(7) Uani 1 1 d . . .
S2 S 0.67746(4) 0.45578(3) 0.81408(2) 0.01802(7) Uani 1 1 d . . .
C1 C 0.79409(18) 0.34957(11) 0.68847(10) 0.0188(3) Uani 1 1 d . . .
C2 C 0.67351(18) 0.40415(11) 0.70981(10) 0.0179(3) Uani 1 1 d . . .
C3 C 0.54151(18) 0.42462(11) 0.64898(10) 0.0194(3) Uani 1 1 d . . .
C4 C 0.39212(18) 0.42523(12) 0.67949(11) 0.0228(3) Uani 1 1 d . . .
H4 H 0.3744 0.4116 0.7400 0.027 Uiso 1 1 calc R . .
C5 C 0.26935(19) 0.44558(14) 0.62223(12) 0.0274(3) Uani 1 1 d . . .
H5 H 0.1691 0.4457 0.6447 0.033 Uiso 1 1 calc R . .
C6 C 0.2892(2) 0.46574(12) 0.53279(12) 0.0258(3) Uani 1 1 d . . .
C7 C 0.4384(2) 0.46542(12) 0.50285(11) 0.0248(3) Uani 1 1 d . . .
H7 H 0.4556 0.4789 0.4422 0.030 Uiso 1 1 calc R . .
C8 C 0.56222(19) 0.44590(12) 0.55929(10) 0.0220(3) Uani 1 1 d . . .
H8 H 0.6624 0.4470 0.5368 0.026 Uiso 1 1 calc R . .
C9 C 0.1560(2) 0.48927(15) 0.47085(14) 0.0352(4) Uani 1 1 d . . .
H9A H 0.1261 0.4357 0.4360 0.053 Uiso 1 1 calc R . .
H9B H 0.1858 0.5380 0.4307 0.053 Uiso 1 1 calc R . .
H9C H 0.0696 0.5094 0.5058 0.053 Uiso 1 1 calc R . .
C10 C 0.80147(19) 0.29795(11) 0.60408(10) 0.0198(3) Uani 1 1 d . . .
C11 C 0.9280(2) 0.30575(13) 0.55018(12) 0.0274(3) Uani 1 1 d . . .
H11 H 1.0151 0.3387 0.5711 0.033 Uiso 1 1 calc R . .
C12 C 0.9284(2) 0.26605(14) 0.46650(12) 0.0303(4) Uani 1 1 d . . .
H12 H 1.0142 0.2740 0.4300 0.036 Uiso 1 1 calc R . .
C13 C 0.8042(2) 0.21459(13) 0.43534(11) 0.0269(3) Uani 1 1 d . . .
C14 C 0.6829(2) 0.20171(11) 0.49148(11) 0.0230(3) Uani 1 1 d . . .
H14 H 0.6002 0.1639 0.4728 0.028 Uiso 1 1 calc R . .
C15 C 0.68024(19) 0.24316(11) 0.57454(11) 0.0209(3) Uani 1 1 d . . .
H15 H 0.5954 0.2341 0.6114 0.025 Uiso 1 1 calc R . .
C16 C 0.8051(3) 0.17446(18) 0.34317(13) 0.0429(5) Uani 1 1 d . . .
H16A H 0.8944 0.1350 0.3380 0.064 Uiso 1 1 calc R . .
H16B H 0.8098 0.2233 0.2992 0.064 Uiso 1 1 calc R . .
H16C H 0.7118 0.1390 0.3324 0.064 Uiso 1 1 calc R . .
S21 S 0.82717(4) 0.51467(3) 0.98954(2) 0.01710(7) Uani 1 1 d . . .
S22 S 1.01865(4) 0.34048(3) 0.96597(2) 0.01725(7) Uani 1 1 d . . .
C21 C 0.91344(16) 0.46312(10) 1.08314(9) 0.0150(2) Uani 1 1 d . . .
C22 C 1.00235(16) 0.38856(10) 1.07201(9) 0.0148(2) Uani 1 1 d . . .
C23 C 1.09114(16) 0.34191(11) 1.14413(9) 0.0163(2) Uani 1 1 d . . .
C24 C 1.08238(18) 0.24732(11) 1.15392(11) 0.0200(3) Uani 1 1 d . . .
H24 H 1.0184 0.2130 1.1145 0.024 Uiso 1 1 calc R . .
C25 C 1.1665(2) 0.20371(12) 1.22071(12) 0.0257(3) Uani 1 1 d . . .
H25 H 1.1584 0.1398 1.2267 0.031 Uiso 1 1 calc R . .
C26 C 1.2625(2) 0.25163(14) 1.27905(12) 0.0291(4) Uani 1 1 d . . .
C27 C 1.2725(2) 0.34552(15) 1.26863(12) 0.0312(4) Uani 1 1 d . . .
H27 H 1.3385 0.3794 1.3073 0.037 Uiso 1 1 calc R . .
C28 C 1.1874(2) 0.39024(12) 1.20240(11) 0.0238(3) Uani 1 1 d . . .
H28 H 1.1949 0.4542 1.1969 0.029 Uiso 1 1 calc R . .
C29 C 1.3548(3) 0.2035(2) 1.35083(15) 0.0497(6) Uani 1 1 d . . .
H29A H 1.2865 0.1811 1.3963 0.074 Uiso 1 1 calc R . .
H29B H 1.4288 0.2458 1.3780 0.074 Uiso 1 1 calc R . .
H29C H 1.4092 0.1524 1.3248 0.074 Uiso 1 1 calc R . .
C30 C 0.87406(16) 0.50409(10) 1.16966(9) 0.0157(2) Uani 1 1 d . . .
C31 C 0.83136(19) 0.45000(11) 1.24137(10) 0.0220(3) Uani 1 1 d . . .
H31 H 0.8309 0.3859 1.2353 0.026 Uiso 1 1 calc R . .
C32 C 0.7896(2) 0.48891(12) 1.32131(11) 0.0247(3) Uani 1 1 d . . .
H32 H 0.7614 0.4509 1.3691 0.030 Uiso 1 1 calc R . .
C33 C 0.78838(19) 0.58294(12) 1.33274(11) 0.0234(3) Uani 1 1 d . . .
C34 C 0.8282(2) 0.63644(12) 1.26073(12) 0.0253(3) Uani 1 1 d . . .
H34 H 0.8270 0.7005 1.2666 0.030 Uiso 1 1 calc R . .
C35 C 0.86975(19) 0.59820(11) 1.18061(11) 0.0209(3) Uani 1 1 d . . .
H35 H 0.8956 0.6365 1.1326 0.025 Uiso 1 1 calc R . .
C36 C 0.7473(2) 0.62626(14) 1.41996(13) 0.0326(4) Uani 1 1 d . . .
H36A H 0.8251 0.6109 1.4657 0.049 Uiso 1 1 calc R . .
H36B H 0.6477 0.6037 1.4380 0.049 Uiso 1 1 calc R . .
H36C H 0.7426 0.6922 1.4127 0.049 Uiso 1 1 calc R . .
N41 N 1.04553(16) 0.50865(10) 0.84441(9) 0.0208(3) Uani 1 1 d . . .
O42 O 1.14814(16) 0.55630(10) 0.82732(10) 0.0324(3) Uani 1 1 d . . .
Co50 Co 1.41343(2) 0.674817(14) 1.025855(15) 0.01966(5) Uani 1 1 d . . .
C51 C 1.6099(2) 0.72160(14) 0.97367(16) 0.0355(5) Uani 1 1 d . . .
H51 H 1.7104 0.7015 0.9887 0.043 Uiso 1 1 calc R . .
C52 C 1.5130(3) 0.68519(14) 0.90624(15) 0.0394(5) Uani 1 1 d . . .
H52 H 1.5367 0.6366 0.8676 0.047 Uiso 1 1 calc R . .
C53 C 1.3728(3) 0.73459(17) 0.90656(14) 0.0387(5) Uani 1 1 d . . .
H53 H 1.2858 0.7245 0.8686 0.046 Uiso 1 1 calc R . .
C54 C 1.3873(2) 0.80084(14) 0.97349(15) 0.0345(4) Uani 1 1 d . . .
H54 H 1.3116 0.8440 0.9884 0.041 Uiso 1 1 calc R . .
C55 C 1.5324(3) 0.79237(14) 1.01454(16) 0.0365(4) Uani 1 1 d . . .
H55 H 1.5716 0.8287 1.0622 0.044 Uiso 1 1 calc R . .
C56 C 1.3531(4) 0.54421(16) 1.0442(2) 0.0610(9) Uani 1 1 d . . .
H56 H 1.3608 0.4970 1.0016 0.073 Uiso 1 1 calc R . .
C57 C 1.4651(3) 0.5687(2) 1.1059(2) 0.0682(11) Uani 1 1 d . . .
H57 H 1.5631 0.5416 1.1134 0.082 Uiso 1 1 calc R . .
C58 C 1.4079(4) 0.6408(2) 1.15560(16) 0.0621(9) Uani 1 1 d . . .
H58 H 1.4602 0.6715 1.2030 0.075 Uiso 1 1 calc R . .
C59 C 1.2592(3) 0.65948(16) 1.12268(16) 0.0427(5) Uani 1 1 d . . .
H59 H 1.1926 0.7050 1.1437 0.051 Uiso 1 1 calc R . .
C60 C 1.2281(3) 0.59945(19) 1.05439(15) 0.0442(6) Uani 1 1 d . . .
H60 H 1.1355 0.5966 1.0199 0.053 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 0.0033 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'
Co Co 0.3494 0.9721 '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
N41 Fe1 S22 106.45(5) . . ?
N41 Fe1 S2 119.66(5) . . ?
S22 Fe1 S2 133.885(17) . . ?
N41 Fe1 S1 96.77(5) . . ?
S22 Fe1 S1 88.578(16) . . ?
S2 Fe1 S1 86.801(16) . . ?
N41 Fe1 S21 97.69(5) . . ?
S22 Fe1 S21 87.765(15) . . ?
S2 Fe1 S21 85.671(15) . . ?
S1 Fe1 S21 165.533(18) . . ?
C1 S1 Fe1 106.33(5) . . ?
C2 S2 Fe1 106.94(6) . . ?
C2 C1 C10 123.66(14) . . ?
C2 C1 S1 119.80(12) . . ?
C10 C1 S1 116.53(12) . . ?
C1 C2 C3 124.45(14) . . ?
C1 C2 S2 118.14(12) . . ?
C3 C2 S2 117.38(12) . . ?
C4 C3 C8 117.58(14) . . ?
C4 C3 C2 121.21(14) . . ?
C8 C3 C2 121.20(14) . . ?
C5 C4 C3 120.79(15) . . ?
C4 C5 C6 121.81(16) . . ?
C5 C6 C7 117.16(15) . . ?
C5 C6 C9 121.81(17) . . ?
C7 C6 C9 121.02(17) . . ?
C8 C7 C6 121.74(16) . . ?
C7 C8 C3 120.92(15) . . ?
C15 C10 C11 118.16(15) . . ?
C15 C10 C1 121.15(14) . . ?
C11 C10 C1 120.65(15) . . ?
C12 C11 C10 120.98(16) . . ?
C11 C12 C13 120.69(17) . . ?
C14 C13 C12 118.22(16) . . ?
C14 C13 C16 122.03(17) . . ?
C12 C13 C16 119.75(17) . . ?
C13 C14 C15 121.25(16) . . ?
C14 C15 C10 120.46(15) . . ?
C21 S21 Fe1 105.85(5) . . ?
C22 S22 Fe1 106.06(5) . . ?
C22 C21 C30 125.85(13) . . ?
C22 C21 S21 119.13(11) . . ?
C30 C21 S21 114.94(10) . . ?
C21 C22 C23 125.03(13) . . ?
C21 C22 S22 120.06(11) . . ?
C23 C22 S22 114.92(11) . . ?
C28 C23 C24 118.42(14) . . ?
C28 C23 C22 121.06(14) . . ?
C24 C23 C22 120.51(14) . . ?
C25 C24 C23 120.47(16) . . ?
C24 C25 C26 121.31(17) . . ?
C25 C26 C27 118.20(16) . . ?
C25 C26 C29 120.9(2) . . ?
C27 C26 C29 120.9(2) . . ?
C28 C27 C26 121.05(17) . . ?
C27 C28 C23 120.55(17) . . ?
C35 C30 C31 117.77(14) . . ?
C35 C30 C21 121.00(13) . . ?
C31 C30 C21 121.13(14) . . ?
C32 C31 C30 120.88(15) . . ?
C31 C32 C33 121.27(16) . . ?
C34 C33 C32 117.62(15) . . ?
C34 C33 C36 120.44(17) . . ?
C32 C33 C36 121.95(16) . . ?
C35 C34 C33 121.51(16) . . ?
C34 C35 C30 120.93(15) . . ?
O42 N41 Fe1 176.16(15) . . ?
C58 Co50 C57 40.62(15) . . ?
C58 Co50 C56 67.45(13) . . ?
C57 Co50 C56 39.94(15) . . ?
C58 Co50 C53 163.50(13) . . ?
C57 Co50 C53 153.95(15) . . ?
C56 Co50 C53 119.83(12) . . ?
C58 Co50 C60 67.40(10) . . ?
C57 Co50 C60 67.32(11) . . ?
C56 Co50 C60 39.82(12) . . ?
C53 Co50 C60 107.86(9) . . ?
C58 Co50 C52 154.17(13) . . ?
C57 Co50 C52 119.53(11) . . ?
C56 Co50 C52 108.31(9) . . ?
C53 Co50 C52 41.31(10) . . ?
C60 Co50 C52 126.75(10) . . ?
C58 Co50 C59 40.72(12) . . ?
C57 Co50 C59 68.14(10) . . ?
C56 Co50 C59 67.23(10) . . ?
C53 Co50 C59 125.61(10) . . ?
C60 Co50 C59 39.73(11) . . ?
C52 Co50 C59 163.41(11) . . ?
C58 Co50 C54 126.72(13) . . ?
C57 Co50 C54 164.35(15) . . ?
C56 Co50 C54 154.18(13) . . ?
C53 Co50 C54 40.62(10) . . ?
C60 Co50 C54 120.23(10) . . ?
C52 Co50 C54 68.49(9) . . ?
C59 Co50 C54 108.11(8) . . ?
C58 Co50 C51 120.19(11) . . ?
C57 Co50 C51 108.44(9) . . ?
C56 Co50 C51 127.21(10) . . ?
C53 Co50 C51 68.78(9) . . ?
C60 Co50 C51 164.08(11) . . ?
C52 Co50 C51 40.60(10) . . ?
C59 Co50 C51 154.76(11) . . ?
C54 Co50 C51 68.06(8) . . ?
C58 Co50 C55 108.69(10) . . ?
C57 Co50 C55 127.24(13) . . ?
C56 Co50 C55 164.24(13) . . ?
C53 Co50 C55 68.33(9) . . ?
C60 Co50 C55 154.52(11) . . ?
C52 Co50 C55 68.06(9) . . ?
C59 Co50 C55 120.62(10) . . ?
C54 Co50 C55 40.39(9) . . ?
C51 Co50 C55 40.20(9) . . ?
C55 C51 C52 108.17(19) . . ?
C55 C51 Co50 69.91(11) . . ?
C52 C51 Co50 69.52(11) . . ?
C51 C52 C53 107.60(19) . . ?
C51 C52 Co50 69.88(12) . . ?
C53 C52 Co50 69.07(11) . . ?
C54 C53 C52 107.33(19) . . ?
C54 C53 Co50 70.01(12) . . ?
C52 C53 Co50 69.61(12) . . ?
C55 C54 C53 108.32(18) . . ?
C55 C54 Co50 69.95(11) . . ?
C53 C54 Co50 69.36(12) . . ?
C51 C55 C54 108.6(2) . . ?
C51 C55 Co50 69.89(11) . . ?
C54 C55 Co50 69.66(11) . . ?
C60 C56 C57 108.8(2) . . ?
C60 C56 Co50 70.29(13) . . ?
C57 C56 Co50 70.02(15) . . ?
C56 C57 C58 107.4(2) . . ?
C56 C57 Co50 70.04(14) . . ?
C58 C57 Co50 69.61(14) . . ?
C57 C58 C59 107.7(2) . . ?
C57 C58 Co50 69.77(15) . . ?
C59 C58 Co50 70.09(13) . . ?
C60 C59 C58 107.2(2) . . ?
C60 C59 Co50 69.97(12) . . ?
C58 C59 Co50 69.19(13) . . ?
C56 C60 C59 108.9(2) . . ?
C56 C60 Co50 69.89(13) . . ?
C59 C60 Co50 70.30(13) . . ?
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 N41 1.6243(14) . ?
Fe1 S22 2.2148(4) . ?
Fe1 S2 2.2186(4) . ?
Fe1 S1 2.2335(4) . ?
Fe1 S21 2.2504(4) . ?
S1 C1 1.7335(16) . ?
S2 C2 1.7428(15) . ?
C1 C2 1.374(2) . ?
C1 C10 1.483(2) . ?
C2 C3 1.484(2) . ?
C3 C4 1.400(2) . ?
C3 C8 1.402(2) . ?
C4 C5 1.391(2) . ?
C5 C6 1.394(3) . ?
C6 C7 1.394(3) . ?
C6 C9 1.512(2) . ?
C7 C8 1.388(2) . ?
C10 C15 1.397(2) . ?
C10 C11 1.398(2) . ?
C11 C12 1.388(2) . ?
C12 C13 1.397(3) . ?
C13 C14 1.390(3) . ?
C13 C16 1.508(3) . ?
C14 C15 1.392(2) . ?
S21 C21 1.7516(15) . ?
S22 C22 1.7551(15) . ?
C21 C22 1.361(2) . ?
C21 C30 1.485(2) . ?
C22 C23 1.485(2) . ?
C23 C28 1.394(2) . ?
C23 C24 1.406(2) . ?
C24 C25 1.386(2) . ?
C25 C26 1.390(3) . ?
C26 C27 1.397(3) . ?
C26 C29 1.507(3) . ?
C27 C28 1.393(2) . ?
C30 C35 1.399(2) . ?
C30 C31 1.401(2) . ?
C31 C32 1.391(2) . ?
C32 C33 1.398(3) . ?
C33 C34 1.393(3) . ?
C33 C36 1.512(2) . ?
C34 C35 1.389(2) . ?
N41 O42 1.1756(19) . ?
Co50 C58 2.017(2) . ?
Co50 C57 2.019(2) . ?
Co50 C56 2.019(2) . ?
Co50 C53 2.021(2) . ?
Co50 C60 2.024(2) . ?
Co50 C52 2.0285(19) . ?
Co50 C59 2.029(2) . ?
Co50 C54 2.0297(19) . ?
Co50 C51 2.0332(18) . ?
Co50 C55 2.0334(19) . ?
C51 C55 1.398(3) . ?
C51 C52 1.409(3) . ?
C52 C53 1.429(3) . ?
C53 C54 1.406(3) . ?
C54 C55 1.403(3) . ?
C56 C60 1.377(4) . ?
C56 C57 1.379(5) . ?
C57 C58 1.401(5) . ?
C58 C59 1.408(4) . ?
C59 C60 1.377(4) . ?
