#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:34:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179117 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/79/4307968.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_4307968
loop_
_publ_author_name
'Rongmin Yu'
'Kuppuswamy Arumugam'
'Ashok Manepalli'
'Yvon Tran'
'Russell Schmehl'
'Heiko Jacobsen'
'James P. Donahue'
_publ_contact_author_email       donahue@tulane.edu
_publ_contact_author_fax         504-865-5596
_publ_contact_author_phone       504-862-3562
_publ_section_title
;
Reversible, Electrochemically Controlled Binding of Phosphine to Iron and
Cobalt Bis(dithiolene) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5131
_journal_page_last               5133
_journal_paper_doi               10.1021/ic0624569
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C122 H110 Co2 Fe3 O12 S12'
_chemical_formula_weight         2438.40
_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                 108.960(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.424(4)
_cell_length_b                   17.872(5)
_cell_length_c                   18.977(6)
_cell_measurement_reflns_used    5327
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      17.9205
_cell_measurement_theta_min      3.0765
_cell_volume                     5589(3)
_computing_cell_refinement       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_collection       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2004)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_publication_material  'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker-AXS CCD SMART 1000'
_diffrn_measurement_method       'omega 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  0.0739
_diffrn_reflns_av_sigmaI/netI    0.0973
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39388
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  0.9746
_exptl_absorpt_correction_T_min  0.8436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2524
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.481
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         12753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0651P)²+3.1606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                6972
_reflns_number_total             12753
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic0624569-file006_04.cif
_cod_data_source_block
'[Cp2Co][Fe(S2C2(C6H4-p-OCH3)2)2].[Cp2Co][Fe(S2C2(C6H4-p-OCH3)2)2]2.C6H6'
_cod_database_code               4307968
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
Co1 Co -0.01881(4) -0.76805(3) 0.29697(3) 0.03789(18) Uani 1 1 d . . .
Fe1 Fe 0.0000 0.0000 0.5000 0.01900(18) Uani 1 2 d S . .
Fe2 Fe -0.05137(4) -0.46506(3) 0.53110(3) 0.02702(16) Uani 1 1 d . . .
S1 S 0.11928(8) 0.00348(7) 0.58418(7) 0.0403(3) Uani 1 1 d . . .
S2 S 0.03537(8) -0.09737(7) 0.44869(6) 0.0358(3) Uani 1 1 d . . .
S3 S -0.08573(7) -0.36728(6) 0.45815(6) 0.0305(3) Uani 1 1 d . . .
S4 S -0.16893(7) -0.45475(6) 0.54877(6) 0.0334(3) Uani 1 1 d . . .
S5 S -0.00448(7) -0.52313(6) 0.64121(6) 0.0311(3) Uani 1 1 d . . .
S6 S 0.07457(7) -0.42986(6) 0.54550(6) 0.0283(3) Uani 1 1 d . . .
O1 O 0.4931(2) -0.1109(2) 0.7636(2) 0.0738(13) Uani 1 1 d . . .
O2 O 0.2668(3) -0.3616(3) 0.3907(3) 0.0838(14) Uani 1 1 d . . .
O3 O -0.3205(3) -0.1352(2) 0.2181(2) 0.0688(12) Uani 1 1 d . . .
O4 O -0.5201(2) -0.3233(2) 0.5384(3) 0.0728(13) Uani 1 1 d . . .
O5 O 0.2941(2) -0.62099(18) 0.94976(17) 0.0460(9) Uani 1 1 d . . .
O6 O 0.4550(2) -0.3453(2) 0.7463(2) 0.0626(11) Uani 1 1 d . . .
C1 C 0.1729(3) -0.0738(2) 0.5657(2) 0.0330(11) Uani 1 1 d . . .
C2 C 0.1358(3) -0.1170(2) 0.5042(2) 0.0329(10) Uani 1 1 d . . .
C3 C -0.1853(3) -0.3452(2) 0.4482(2) 0.0288(10) Uani 1 1 d . . .
C4 C -0.2224(3) -0.3841(2) 0.4910(2) 0.0300(10) Uani 1 1 d . . .
C5 C 0.0981(3) -0.5001(2) 0.6757(2) 0.0301(10) Uani 1 1 d . . .
C6 C 0.1333(3) -0.4560(2) 0.6365(2) 0.0281(10) Uani 1 1 d . . .
C7 C 0.2555(3) -0.0846(2) 0.6191(2) 0.0331(11) Uani 1 1 d . . .
C8 C 0.3005(3) -0.0226(3) 0.6558(2) 0.0376(11) Uani 1 1 d . . .
H8 H 0.2763 0.0250 0.6469 0.045 Uiso 1 1 calc R . .
C9 C 0.3790(3) -0.0286(3) 0.7045(3) 0.0423(12) Uani 1 1 d . . .
H9 H 0.4074 0.0142 0.7277 0.051 Uiso 1 1 calc R . .
C10 C 0.4152(3) -0.0983(3) 0.7187(3) 0.0452(13) Uani 1 1 d . . .
C11 C 0.3714(3) -0.1614(3) 0.6850(3) 0.0419(12) Uani 1 1 d . . .
H11 H 0.3956 -0.2089 0.6951 0.050 Uiso 1 1 calc R . .
C12 C 0.2930(3) -0.1546(3) 0.6371(3) 0.0385(12) Uani 1 1 d . . .
H12 H 0.2641 -0.1980 0.6160 0.046 Uiso 1 1 calc R . .
C13 C 0.5405(4) -0.0453(3) 0.7951(4) 0.099(3) Uani 1 1 d . . .
H13A H 0.5399 -0.0109 0.7554 0.148 Uiso 1 1 calc R . .
H13B H 0.5959 -0.0601 0.8217 0.148 Uiso 1 1 calc R . .
H13C H 0.5173 -0.0210 0.8292 0.148 Uiso 1 1 calc R . .
C14 C 0.1732(3) -0.1790(3) 0.4755(2) 0.0329(11) Uani 1 1 d . . .
C15 C 0.1416(3) -0.2517(3) 0.4685(3) 0.0400(12) Uani 1 1 d . . .
H15 H 0.0963 -0.2612 0.4837 0.048 Uiso 1 1 calc R . .
C16 C 0.1743(4) -0.3096(3) 0.4404(3) 0.0489(14) Uani 1 1 d . . .
H16 H 0.1511 -0.3576 0.4360 0.059 Uiso 1 1 calc R . .
C17 C 0.2404(4) -0.2974(3) 0.4188(3) 0.0523(15) Uani 1 1 d . . .
C18 C 0.2741(3) -0.2273(4) 0.4247(3) 0.0554(15) Uani 1 1 d . . .
H18 H 0.3200 -0.2191 0.4100 0.067 Uiso 1 1 calc R . .
C19 C 0.2400(3) -0.1679(3) 0.4525(3) 0.0469(13) Uani 1 1 d . . .
H19 H 0.2629 -0.1199 0.4556 0.056 Uiso 1 1 calc R . .
C20 C 0.3327(4) -0.3542(5) 0.3663(5) 0.098(3) Uani 1 1 d . . .
H20A H 0.3232 -0.3134 0.3307 0.148 Uiso 1 1 calc R . .
H20B H 0.3406 -0.4003 0.3425 0.148 Uiso 1 1 calc R . .
H20C H 0.3808 -0.3436 0.4084 0.148 Uiso 1 1 calc R . .
C21 C -0.2224(3) -0.2864(2) 0.3924(2) 0.0322(10) Uani 1 1 d . . .
C22 C -0.1747(3) -0.2282(2) 0.3794(2) 0.0354(11) Uani 1 1 d . . .
H22 H -0.1205 -0.2238 0.4104 0.042 Uiso 1 1 calc R . .
C23 C -0.2053(3) -0.1768(3) 0.3222(3) 0.0394(12) Uani 1 1 d . . .
H23 H -0.1721 -0.1381 0.3149 0.047 Uiso 1 1 calc R . .
C24 C -0.2848(4) -0.1829(3) 0.2761(3) 0.0449(14) Uani 1 1 d . . .
C25 C -0.3334(3) -0.2391(3) 0.2881(3) 0.0467(13) Uani 1 1 d . . .
H25 H -0.3878 -0.2428 0.2573 0.056 Uiso 1 1 calc R . .
C26 C -0.3023(3) -0.2897(3) 0.3452(3) 0.0427(12) Uani 1 1 d . . .
H26 H -0.3363 -0.3277 0.3524 0.051 Uiso 1 1 calc R . .
C27 C -0.2689(5) -0.0855(4) 0.1954(3) 0.082(2) Uani 1 1 d . . .
H27A H -0.2437 -0.0506 0.2354 0.123 Uiso 1 1 calc R . .
H27B H -0.3007 -0.0580 0.1516 0.123 Uiso 1 1 calc R . .
H27C H -0.2272 -0.1140 0.1839 0.123 Uiso 1 1 calc R . .
C28 C -0.3023(3) -0.3667(3) 0.4987(2) 0.0348(11) Uani 1 1 d . . .
C29 C -0.3194(3) -0.2950(3) 0.5177(3) 0.0387(12) Uani 1 1 d . . .
H29 H -0.2810 -0.2569 0.5218 0.046 Uiso 1 1 calc R . .
C30 C -0.3912(3) -0.2778(3) 0.5308(3) 0.0430(12) Uani 1 1 d . . .
H30 H -0.4012 -0.2287 0.5434 0.052 Uiso 1 1 calc R . .
C31 C -0.4475(3) -0.3332(3) 0.5252(3) 0.0487(13) Uani 1 1 d . . .
C32 C -0.4332(4) -0.4047(3) 0.5047(4) 0.0671(18) Uani 1 1 d . . .
H32 H -0.4726 -0.4422 0.4990 0.081 Uiso 1 1 calc R . .
C33 C -0.3607(3) -0.4212(3) 0.4924(3) 0.0525(14) Uani 1 1 d . . .
H33 H -0.3511 -0.4703 0.4795 0.063 Uiso 1 1 calc R . .
C34 C -0.5329(4) -0.2530(4) 0.5674(4) 0.076(2) Uani 1 1 d . . .
H34A H -0.4929 -0.2458 0.6161 0.114 Uiso 1 1 calc R . .
H34B H -0.5869 -0.2517 0.5717 0.114 Uiso 1 1 calc R . .
H34C H -0.5279 -0.2135 0.5341 0.114 Uiso 1 1 calc R . .
C35 C 0.1450(3) -0.5330(2) 0.7487(2) 0.0297(10) Uani 1 1 d . . .
C36 C 0.1274(3) -0.5185(2) 0.8141(2) 0.0324(10) Uani 1 1 d . . .
H36 H 0.0816 -0.4896 0.8118 0.039 Uiso 1 1 calc R . .
C37 C 0.1759(3) -0.5458(2) 0.8822(2) 0.0329(11) Uani 1 1 d . . .
H37 H 0.1638 -0.5343 0.9258 0.040 Uiso 1 1 calc R . .
C38 C 0.2419(3) -0.5898(2) 0.8859(2) 0.0348(11) Uani 1 1 d . . .
C39 C 0.2602(3) -0.6058(3) 0.8212(2) 0.0369(11) Uani 1 1 d . . .
H39 H 0.3053 -0.6359 0.8235 0.044 Uiso 1 1 calc R . .
C40 C 0.2127(3) -0.5777(2) 0.7544(2) 0.0343(11) Uani 1 1 d . . .
H40 H 0.2257 -0.5886 0.7112 0.041 Uiso 1 1 calc R . .
C41 C 0.2822(4) -0.6007(3) 1.0180(2) 0.0579(16) Uani 1 1 d . . .
H41A H 0.2885 -0.5470 1.0251 0.087 Uiso 1 1 calc R . .
H41B H 0.3219 -0.6261 1.0590 0.087 Uiso 1 1 calc R . .
H41C H 0.2280 -0.6151 1.0165 0.087 Uiso 1 1 calc R . .
C42 C 0.2161(3) -0.4251(2) 0.6647(2) 0.0295(10) Uani 1 1 d . . .
C43 C 0.2661(3) -0.4192(3) 0.6206(3) 0.0395(12) Uani 1 1 d . . .
H43 H 0.2460 -0.4344 0.5705 0.047 Uiso 1 1 calc R . .
C44 C 0.3451(3) -0.3913(3) 0.6487(3) 0.0462(13) Uani 1 1 d . . .
H44 H 0.3776 -0.3878 0.6178 0.055 Uiso 1 1 calc R . .
C45 C 0.3751(3) -0.3688(3) 0.7226(3) 0.0446(13) Uani 1 1 d . . .
C46 C 0.3269(3) -0.3719(3) 0.7664(3) 0.0453(13) Uani 1 1 d . . .
H46 H 0.3471 -0.3560 0.8162 0.054 Uiso 1 1 calc R . .
C47 C 0.2476(3) -0.3987(3) 0.7377(3) 0.0400(12) Uani 1 1 d . . .
H47 H 0.2146 -0.3989 0.7682 0.048 Uiso 1 1 calc R . .
C48 C 0.4886(4) -0.3259(5) 0.8238(4) 0.096(3) Uani 1 1 d . . .
H48A H 0.4614 -0.2818 0.8338 0.144 Uiso 1 1 calc R . .
H48B H 0.5461 -0.3157 0.8359 0.144 Uiso 1 1 calc R . .
H48C H 0.4810 -0.3672 0.8540 0.144 Uiso 1 1 calc R . .
C49 C 0.0241(4) -0.7644(3) 0.2102(3) 0.0556(16) Uani 1 1 d . A .
H49 H 0.0131 -0.7987 0.1706 0.067 Uiso 1 1 calc R . .
C50 C 0.0881(4) -0.7686(3) 0.2780(4) 0.0609(16) Uani 1 1 d . A .
H50 H 0.1272 -0.8067 0.2919 0.073 Uiso 1 1 calc R . .
C51 C 0.0838(4) -0.7066(3) 0.3215(3) 0.0617(16) Uani 1 1 d . A .
H51 H 0.1197 -0.6956 0.3692 0.074 Uiso 1 1 calc R . .
C52 C 0.0172(4) -0.6641(3) 0.2815(3) 0.0569(16) Uani 1 1 d . A .
H52 H 0.0004 -0.6193 0.2980 0.068 Uiso 1 1 calc R . .
C53 C -0.0210(4) -0.6987(3) 0.2126(3) 0.0578(16) Uani 1 1 d . A .
H53 H -0.0677 -0.6816 0.1751 0.069 Uiso 1 1 calc R . .
C54A C -0.0323(4) -0.8092(4) 0.3920(3) 0.057(2) Uiso 0.583(6) 1 d PG A 1
H54A H 0.0053 -0.8049 0.4402 0.069 Uiso 0.583(6) 1 calc PR A 1
C55A C -0.0356(4) -0.8681(3) 0.3408(4) 0.0461(19) Uiso 0.583(6) 1 d PG A 1
H55A H -0.0006 -0.9096 0.3493 0.055 Uiso 0.583(6) 1 calc PR A 1
C56A C -0.1011(5) -0.8534(4) 0.2747(3) 0.0413(18) Uiso 0.583(6) 1 d PG A 1
H56A H -0.1171 -0.8833 0.2317 0.050 Uiso 0.583(6) 1 calc PR A 1
C57A C -0.1383(4) -0.7853(4) 0.2850(4) 0.059(2) Uiso 0.583(6) 1 d PG A 1
H57A H -0.1831 -0.7624 0.2499 0.070 Uiso 0.583(6) 1 calc PR A 1
C58A C -0.0957(5) -0.7581(3) 0.3575(4) 0.0513(17) Uiso 0.583(6) 1 d PG A 1
H58A H -0.1075 -0.7139 0.3788 0.062 Uiso 0.583(6) 1 calc PR A 1
C54B C -0.0359(6) -0.7801(6) 0.3975(5) 0.057(2) Uiso 0.417(6) 1 d PG A 2
H54B H -0.0106 -0.7525 0.4410 0.069 Uiso 0.417(6) 1 calc PR A 2
C55B C -0.0069(5) -0.8479(5) 0.3764(6) 0.0461(19) Uiso 0.417(6) 1 d PG A 2
H55B H 0.0410 -0.8731 0.4035 0.055 Uiso 0.417(6) 1 calc PR A 2
C56B C -0.0628(7) -0.8711(5) 0.3071(6) 0.0413(18) Uiso 0.417(6) 1 d PG A 2
H56B H -0.0585 -0.9142 0.2803 0.050 Uiso 0.417(6) 1 calc PR A 2
C57B C -0.1264(6) -0.8175(6) 0.2854(5) 0.059(2) Uiso 0.417(6) 1 d PG A 2
H57B H -0.1716 -0.8191 0.2417 0.070 Uiso 0.417(6) 1 calc PR A 2
C58B C -0.1098(6) -0.7614(5) 0.3412(6) 0.0513(17) Uiso 0.417(6) 1 d PG A 2
H58B H -0.1421 -0.7191 0.3410 0.062 Uiso 0.417(6) 1 calc PR A 2
C59 C -0.4496(5) -0.5411(4) -0.0277(5) 0.080(2) Uani 1 1 d . . .
H59 H -0.4153 -0.5691 -0.0471 0.096 Uiso 1 1 calc R . .
C60 C -0.4227(4) -0.5158(4) 0.0440(5) 0.079(2) Uani 1 1 d . . .
H60 H -0.3695 -0.5266 0.0746 0.095 Uiso 1 1 calc R . .
C61 C -0.4724(5) -0.4750(5) 0.0711(4) 0.088(2) Uani 1 1 d . . .
H61 H -0.4532 -0.4576 0.1204 0.106 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'
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
C50 Co1 C52 68.1(2) . . ?
C50 Co1 C53 68.9(3) . . ?
C52 Co1 C53 40.8(2) . . ?
C50 Co1 C49 40.8(2) . . ?
C52 Co1 C49 68.6(2) . . ?
C53 Co1 C49 41.3(2) . . ?
C50 Co1 C57B 149.4(4) . . ?
C52 Co1 C57B 135.3(4) . . ?
C53 Co1 C57B 113.9(3) . . ?
C49 Co1 C57B 120.1(3) . . ?
C50 Co1 C51 40.6(2) . . ?
C52 Co1 C51 40.3(2) . . ?
C53 Co1 C51 68.6(2) . . ?
C49 Co1 C51 68.6(2) . . ?
C57B Co1 C51 169.9(3) . . ?
C50 Co1 C58B 166.2(3) . . ?
C52 Co1 C58B 109.2(3) . . ?
C53 Co1 C58B 118.5(3) . . ?
C49 Co1 C58B 152.1(3) . . ?
C57B Co1 C58B 41.1(2) . . ?
C51 Co1 C58B 128.8(3) . . ?
C50 Co1 C56B 114.5(3) . . ?
C52 Co1 C56B 175.9(4) . . ?
C53 Co1 C56B 136.4(3) . . ?
C49 Co1 C56B 111.0(3) . . ?
C57B Co1 C56B 41.08(18) . . ?
C51 Co1 C56B 143.7(4) . . ?
C58B Co1 C56B 69.1(3) . . ?
C50 Co1 C54A 122.6(3) . . ?
C52 Co1 C54A 126.6(3) . . ?
C53 Co1 C54A 161.9(3) . . ?
C49 Co1 C54A 156.4(3) . . ?
C57B Co1 C54A 64.3(3) . . ?
C51 Co1 C54A 110.0(3) . . ?
C58B Co1 C54A 47.2(3) . . ?
C56B Co1 C54A 55.3(3) . . ?
C50 Co1 C55A 109.5(2) . . ?
C52 Co1 C55A 164.7(3) . . ?
C53 Co1 C55A 153.9(3) . . ?
C49 Co1 C55A 120.2(2) . . ?
C57B Co1 C55A 53.7(3) . . ?
C51 Co1 C55A 128.2(3) . . ?
C58B Co1 C55A 69.3(3) . . ?
C56B Co1 C55A 18.8(2) . . ?
C54A Co1 C55A 40.90(13) . . ?
C50 Co1 C54B 126.4(3) . . ?
C52 Co1 C54B 112.5(3) . . ?
C53 Co1 C54B 147.0(3) . . ?
C49 Co1 C54B 166.8(3) . . ?
C57B Co1 C54B 69.0(3) . . ?
C51 Co1 C54B 103.3(3) . . ?
C58B Co1 C54B 40.9(2) . . ?
C56B Co1 C54B 68.9(2) . . ?
C54A Co1 C54B 15.2(3) . . ?
C55A Co1 C54B 55.9(3) . . ?
C50 Co1 C58A 156.9(3) . . ?
C52 Co1 C58A 107.1(3) . . ?
C53 Co1 C58A 123.2(3) . . ?
C49 Co1 C58A 160.6(3) . . ?
C57B Co1 C58A 48.8(3) . . ?
C51 Co1 C58A 121.2(3) . . ?
C58B Co1 C58A 9.3(4) . . ?
C56B Co1 C58A 71.8(3) . . ?
C54A Co1 C58A 40.88(15) . . ?
C55A Co1 C58A 68.75(19) . . ?
C54B Co1 C58A 32.6(3) . . ?
S1 Fe1 S1 180.0 3_556 . ?
S1 Fe1 S2 89.45(5) 3_556 . ?
S1 Fe1 S2 90.55(5) . . ?
S1 Fe1 S2 90.55(5) 3_556 3_556 ?
S1 Fe1 S2 89.45(5) . 3_556 ?
S2 Fe1 S2 180.0 . 3_556 ?
S4 Fe2 S3 87.27(5) . . ?
S4 Fe2 S6 153.80(5) . . ?
S3 Fe2 S6 84.69(5) . . ?
S4 Fe2 S5 88.39(5) . . ?
S3 Fe2 S5 154.60(5) . . ?
S6 Fe2 S5 88.28(5) . . ?
S4 Fe2 S6 100.51(5) . 3_546 ?
S3 Fe2 S6 107.02(5) . 3_546 ?
S6 Fe2 S6 105.69(4) . 3_546 ?
S5 Fe2 S6 98.38(5) . 3_546 ?
S4 Fe2 Fe2 151.42(5) . 3_546 ?
S3 Fe2 Fe2 100.01(5) . 3_546 ?
S6 Fe2 Fe2 54.77(4) . 3_546 ?
S5 Fe2 Fe2 95.70(5) . 3_546 ?
S6 Fe2 Fe2 50.92(4) 3_546 3_546 ?
C1 S1 Fe1 105.87(16) . . ?
C2 S2 Fe1 105.17(15) . . ?
C3 S3 Fe2 108.02(15) . . ?
C4 S4 Fe2 107.59(16) . . ?
C5 S5 Fe2 105.08(15) . . ?
C6 S6 Fe2 106.39(16) . . ?
C6 S6 Fe2 109.03(14) . 3_546 ?
Fe2 S6 Fe2 74.31(4) . 3_546 ?
C10 O1 C13 116.2(4) . . ?
C20 O2 C17 117.4(6) . . ?
C24 O3 C27 117.6(5) . . ?
C31 O4 C34 117.0(4) . . ?
C38 O5 C41 116.6(4) . . ?
C45 O6 C48 116.0(5) . . ?
C2 C1 C7 126.4(4) . . ?
C2 C1 S1 118.4(4) . . ?
C7 C1 S1 115.2(3) . . ?
C1 C2 C14 126.4(4) . . ?
C1 C2 S2 119.9(4) . . ?
C14 C2 S2 113.6(3) . . ?
C4 C3 C21 126.8(4) . . ?
C4 C3 S3 117.9(3) . . ?
C21 C3 S3 115.3(3) . . ?
C3 C4 C28 126.1(4) . . ?
C3 C4 S4 118.7(3) . . ?
C28 C4 S4 114.9(3) . . ?
C6 C5 C35 122.1(4) . . ?
C6 C5 S5 121.5(3) . . ?
C35 C5 S5 116.4(3) . . ?
C5 C6 C42 125.6(4) . . ?
C5 C6 S6 118.0(3) . . ?
C42 C6 S6 116.4(3) . . ?
C12 C7 C8 116.2(4) . . ?
C12 C7 C1 123.9(4) . . ?
C8 C7 C1 119.9(4) . . ?
C9 C8 C7 122.8(4) . . ?
C10 C9 C8 119.3(4) . . ?
O1 C10 C9 124.6(5) . . ?
O1 C10 C11 116.0(4) . . ?
C9 C10 C11 119.4(5) . . ?
C12 C11 C10 120.6(4) . . ?
C11 C12 C7 121.5(4) . . ?
C19 C14 C15 116.6(4) . . ?
C19 C14 C2 121.8(4) . . ?
C15 C14 C2 121.6(4) . . ?
C16 C15 C14 122.5(5) . . ?
C17 C16 C15 119.8(5) . . ?
C16 C17 C18 120.3(5) . . ?
C16 C17 O2 113.4(5) . . ?
C18 C17 O2 126.3(6) . . ?
C17 C18 C19 120.0(5) . . ?
C14 C19 C18 120.9(5) . . ?
C26 C21 C22 116.4(4) . . ?
C26 C21 C3 122.9(4) . . ?
C22 C21 C3 120.4(4) . . ?
C23 C22 C21 122.0(4) . . ?
C24 C23 C22 119.5(5) . . ?
O3 C24 C25 116.2(5) . . ?
O3 C24 C23 124.0(5) . . ?
C25 C24 C23 119.8(4) . . ?
C24 C25 C26 120.1(5) . . ?
C25 C26 C21 122.2(5) . . ?
C33 C28 C29 117.3(4) . . ?
C33 C28 C4 122.1(4) . . ?
C29 C28 C4 120.5(4) . . ?
C30 C29 C28 122.2(5) . . ?
C31 C30 C29 119.3(5) . . ?
C30 C31 O4 124.6(5) . . ?
C30 C31 C32 119.9(5) . . ?
O4 C31 C32 115.5(5) . . ?
C31 C32 C33 120.0(5) . . ?
C28 C33 C32 121.2(5) . . ?
C36 C35 C40 117.4(4) . . ?
C36 C35 C5 122.9(4) . . ?
C40 C35 C5 119.6(4) . . ?
C37 C36 C35 121.4(4) . . ?
C38 C37 C36 119.7(4) . . ?
O5 C38 C37 125.4(4) . . ?
O5 C38 C39 114.7(4) . . ?
C37 C38 C39 119.9(4) . . ?
C40 C39 C38 119.9(4) . . ?
C39 C40 C35 121.7(4) . . ?
C43 C42 C47 116.7(4) . . ?
C43 C42 C6 122.7(4) . . ?
C47 C42 C6 120.6(4) . . ?
C42 C43 C44 121.9(5) . . ?
C45 C44 C43 119.3(5) . . ?
C46 C45 O6 124.8(5) . . ?
C46 C45 C44 120.0(5) . . ?
O6 C45 C44 115.2(5) . . ?
C45 C46 C47 120.4(5) . . ?
C46 C47 C42 121.6(5) . . ?
C50 C49 C53 107.3(5) . . ?
C50 C49 Co1 69.2(3) . . ?
C53 C49 Co1 69.3(3) . . ?
C51 C50 C49 108.7(5) . . ?
C51 C50 Co1 70.2(4) . . ?
C49 C50 Co1 70.0(3) . . ?
C52 C51 C50 107.9(5) . . ?
C52 C51 Co1 69.6(3) . . ?
C50 C51 Co1 69.2(3) . . ?
C51 C52 C53 109.1(5) . . ?
C51 C52 Co1 70.1(3) . . ?
C53 C52 Co1 69.7(3) . . ?
C52 C53 C49 107.1(5) . . ?
C52 C53 Co1 69.5(3) . . ?
C49 C53 Co1 69.5(3) . . ?
C55A C54A C58A 108.0 . . ?
C55A C54A Co1 69.7(3) . . ?
C58A C54A Co1 69.8(3) . . ?
C54A C55A C56A 108.0 . . ?
C54A C55A Co1 69.4(3) . . ?
C56A C55A Co1 69.9(3) . . ?
C57A C56A C55A 108.0 . . ?
C57A C56A Co1 69.7(3) . . ?
C55A C56A Co1 69.3(3) . . ?
C56A C57A C58A 108.0 . . ?
C56A C57A Co1 69.6(3) . . ?
C58A C57A Co1 69.4(3) . . ?
C57A C58A C54A 108.0 . . ?
C57A C58A Co1 69.9(3) . . ?
C54A C58A Co1 69.4(3) . . ?
C55B C54B C58B 108.0 . . ?
C55B C54B Co1 69.6(4) . . ?
C58B C54B Co1 69.1(4) . . ?
C54B C55B C56B 108.0 . . ?
C54B C55B Co1 69.5(4) . . ?
C56B C55B Co1 69.2(4) . . ?
C55B C56B C57B 108.0 . . ?
C55B C56B Co1 69.9(4) . . ?
C57B C56B Co1 69.2(4) . . ?
C58B C57B C56B 108.0 . . ?
C58B C57B Co1 69.6(4) . . ?
C56B C57B Co1 69.7(4) . . ?
C57B C58B C54B 108.0 . . ?
C57B C58B Co1 69.3(4) . . ?
C54B C58B Co1 69.9(4) . . ?
C60 C59 C61 118.8(7) . 3_445 ?
C61 C60 C59 120.1(7) . . ?
C60 C61 C59 121.1(7) . 3_445 ?
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
Co1 C50 2.008(6) . ?
Co1 C52 2.013(5) . ?
Co1 C53 2.015(5) . ?
Co1 C49 2.018(5) . ?
Co1 C57B 2.020(11) . ?
Co1 C51 2.020(6) . ?
Co1 C58B 2.025(12) . ?
Co1 C56B 2.027(9) . ?
Co1 C54A 2.030(8) . ?
Co1 C55A 2.034(7) . ?
Co1 C54B 2.035(11) . ?
Co1 C58A 2.036(8) . ?
Fe1 S1 2.1721(13) 3_556 ?
Fe1 S1 2.1721(13) . ?
Fe1 S2 2.1785(12) . ?
Fe1 S2 2.1786(12) 3_556 ?
Fe2 S4 2.1882(14) . ?
Fe2 S3 2.1887(13) . ?
Fe2 S6 2.2127(14) . ?
Fe2 S5 2.2364(13) . ?
Fe2 S6 2.3284(13) 3_546 ?
Fe2 Fe2 2.7442(13) 3_546 ?
S1 C1 1.765(5) . ?
S2 C2 1.760(5) . ?
S3 C3 1.728(4) . ?
S4 C4 1.732(4) . ?
S5 C5 1.741(5) . ?
S6 C6 1.761(4) . ?
S6 Fe2 2.3284(13) 3_546 ?
O1 C10 1.366(6) . ?
O1 C13 1.446(7) . ?
O2 C20 1.378(8) . ?
O2 C17 1.404(6) . ?
O3 C24 1.371(6) . ?
O3 C27 1.427(8) . ?
O4 C31 1.378(6) . ?
O4 C34 1.417(7) . ?
O5 C38 1.374(5) . ?
O5 C41 1.424(6) . ?
O6 C45 1.382(6) . ?
O6 C48 1.437(7) . ?
C1 C2 1.373(6) . ?
C1 C7 1.479(6) . ?
C2 C14 1.478(6) . ?
C3 C4 1.379(6) . ?
C3 C21 1.484(6) . ?
C4 C28 1.480(6) . ?
C5 C6 1.358(6) . ?
C5 C35 1.483(6) . ?
C6 C42 1.474(6) . ?
C7 C12 1.402(6) . ?
C7 C8 1.404(6) . ?
C8 C9 1.384(6) . ?
C9 C10 1.383(7) . ?
C10 C11 1.394(7) . ?
C11 C12 1.378(6) . ?
C14 C19 1.384(7) . ?
C14 C15 1.401(6) . ?
C15 C16 1.370(6) . ?
C16 C17 1.359(8) . ?
C17 C18 1.373(8) . ?
C18 C19 1.400(7) . ?
C21 C26 1.392(6) . ?
C21 C22 1.401(6) . ?
C22 C23 1.390(6) . ?
C23 C24 1.381(7) . ?
C24 C25 1.379(7) . ?
C25 C26 1.380(7) . ?
C28 C33 1.385(7) . ?
C28 C29 1.389(6) . ?
C29 C30 1.387(6) . ?
C30 C31 1.373(7) . ?
C31 C32 1.383(7) . ?
C32 C33 1.389(7) . ?
C35 C36 1.397(6) . ?
C35 C40 1.398(6) . ?
C36 C37 1.383(6) . ?
C37 C38 1.376(6) . ?
C38 C39 1.396(6) . ?
C39 C40 1.364(6) . ?
C42 C43 1.393(6) . ?
C42 C47 1.396(6) . ?
C43 C44 1.397(7) . ?
C44 C45 1.389(7) . ?
C45 C46 1.361(7) . ?
C46 C47 1.394(7) . ?
C49 C50 1.405(8) . ?
C49 C53 1.421(8) . ?
C50 C51 1.397(8) . ?
C51 C52 1.389(8) . ?
C52 C53 1.403(7) . ?
C54A C55A 1.4200 . ?
C54A C58A 1.4200 . ?
C55A C56A 1.4200 . ?
C56A C57A 1.4200 . ?
C57A C58A 1.4200 . ?
C54B C55B 1.4200 . ?
C54B C58B 1.4200 . ?
C55B C56B 1.4200 . ?
C56B C57B 1.4200 . ?
C57B C58B 1.4200 . ?
C59 C60 1.364(10) . ?
C59 C61 1.370(9) 3_445 ?
C60 C61 1.355(10) . ?
C61 C59 1.370(9) 3_445 ?
