#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:06:16 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178934 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/63/4116307.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_4116307
loop_
_publ_author_name
'Thorsten Glaser'
'Thomas Beissel'
'Eckhard Bill'
'Thomas Weyhermüller'
'Volker Schünemann'
'Wolfram Meyer-Klaucke'
'Alfred X. Trautwein'
'Karl Wieghardt'
_publ_section_title
;
 Electronic Structure of Linear Thiophenolate-Bridged Heterotrinuclear
 Complexes [LFeMFeL]n+ (M = Cr, Co, Fe; n= 1-3): Localized vs Delocalized
 Models
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2193
_journal_page_last               2208
_journal_paper_doi               10.1021/ja982898m
_journal_volume                  121
_journal_year                    1999
_chemical_formula_structural
'[C78 H108 Co Fe2 N6 S6]3+,3(PF6)-,6(C2H3N),2(C3H6O)'
_chemical_formula_sum            'C96 H138 Co F18 Fe2 N12 O2 P3 S6'
_chemical_formula_weight         2290.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                104.10(3)
_cell_angle_beta                 99.50(3)
_cell_angle_gamma                90.74(3)
_cell_formula_units_Z            1
_cell_length_a                   13.173(3)
_cell_length_b                   13.453(3)
_cell_length_c                   15.675(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.8
_cell_measurement_theta_min      8.7
_cell_volume                     2653.1(12)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Nonius CAD4'
_diffrn_measurement_method       2θ/ω-scan
_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  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12689
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        'not observed'
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_type   'Not measured'
_exptl_crystal_colour            'almost black '
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       'opaque block '
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.46
_refine_diff_density_max         1.420
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.043
_refine_ls_goodness_of_fit_obs   1.059
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         12072
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.054
_refine_ls_restrained_S_obs      1.065
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_obs          0.0647
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1071P)²+6.0571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1971
_refine_ls_wR_factor_obs         0.1728
_reflns_number_observed          9221
_reflns_number_total             12080
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja982898m_2.cif
_cod_data_source_block           2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1071P)^2^+6.0571P] 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^)+(0.1071P)^2^+6.0571P] 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        2653.1(11)
_cod_database_code               4116307
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 0.5000 0.00996(15) Uani 1 d S .
Fe2 Fe 0.62230(4) 0.62026(4) 0.66192(3) 0.01200(13) Uani 1 d . .
N1 N 0.5755(2) 0.7117(2) 0.7706(2) 0.0180(6) Uani 1 d . .
N2 N 0.7294(2) 0.7378(2) 0.6771(2) 0.0162(6) Uani 1 d . .
N3 N 0.7259(2) 0.5717(2) 0.7522(2) 0.0186(6) Uani 1 d . .
S1 S 0.50073(6) 0.49581(6) 0.64508(6) 0.0121(2) Uani 1 d . .
S2 S 0.51080(6) 0.67283(6) 0.56098(6) 0.0116(2) Uani 1 d . .
S3 S 0.67514(6) 0.51689(6) 0.54469(6) 0.0122(2) Uani 1 d . .
C1 C 0.6370(3) 0.8136(3) 0.7979(3) 0.0227(8) Uani 1 d . .
H1A H 0.5919(3) 0.8696(3) 0.8183(3) 0.027 Uiso 1 calc R .
H1B H 0.6935(3) 0.8135(3) 0.8481(3) 0.027 Uiso 1 calc R .
C2 C 0.6811(3) 0.8319(3) 0.7206(3) 0.0195(7) Uani 1 d . .
H2A H 0.6259(3) 0.8499(3) 0.6769(3) 0.023 Uiso 1 calc R .
H2B H 0.7335(3) 0.8900(3) 0.7418(3) 0.023 Uiso 1 calc R .
C3 C 0.8261(3) 0.7200(3) 0.7377(3) 0.0230(8) Uani 1 d . .
H3A H 0.8877(3) 0.7396(3) 0.7155(3) 0.028 Uiso 1 calc R .
H3B H 0.8278(3) 0.7636(3) 0.7988(3) 0.028 Uiso 1 calc R .
C4 C 0.8285(3) 0.6088(3) 0.7403(3) 0.0232(8) Uani 1 d . .
H4A H 0.8464(3) 0.5671(3) 0.6840(3) 0.028 Uiso 1 calc R .
H4B H 0.8819(3) 0.6011(3) 0.7903(3) 0.028 Uiso 1 calc R .
C5 C 0.7063(3) 0.6206(3) 0.8445(3) 0.0238(8) Uani 1 d . .
H5A H 0.7561(3) 0.6799(3) 0.8723(3) 0.029 Uiso 1 calc R .
H5B H 0.7170(3) 0.5704(3) 0.8816(3) 0.029 Uiso 1 calc R .
C6 C 0.5981(3) 0.6560(3) 0.8418(3) 0.0208(8) Uani 1 d . .
H6A H 0.5485(3) 0.5962(3) 0.8294(3) 0.025 Uiso 1 calc R .
H6B H 0.5914(3) 0.7019(3) 0.9002(3) 0.025 Uiso 1 calc R .
C7 C 0.4650(3) 0.7364(3) 0.7595(3) 0.0190(7) Uani 1 d . .
H7A H 0.4521(3) 0.7738(3) 0.7120(3) 0.023 Uiso 1 calc R .
H7B H 0.4537(3) 0.7842(3) 0.8156(3) 0.023 Uiso 1 calc R .
C8 C 0.3847(3) 0.6477(3) 0.7366(2) 0.0183(7) Uani 1 d . .
C9 C 0.3895(3) 0.5476(3) 0.6864(2) 0.0153(7) Uani 1 d . .
C10 C 0.3060(3) 0.4756(3) 0.6707(2) 0.0166(7) Uani 1 d . .
H10 H 0.3119(3) 0.4074(3) 0.6375(2) 0.020 Uiso 1 calc R .
C11 C 0.2148(3) 0.5016(3) 0.7027(3) 0.0199(7) Uani 1 d . .
C12 C 0.2102(3) 0.6031(3) 0.7519(3) 0.0250(8) Uani 1 d . .
H12 H 0.1486(3) 0.6242(3) 0.7734(3) 0.030 Uiso 1 calc R .
C13 C 0.2931(3) 0.6726(3) 0.7698(3) 0.0239(8) Uani 1 d . .
H13 H 0.2883(3) 0.7397(3) 0.8057(3) 0.029 Uiso 1 calc R .
C14 C 0.1208(3) 0.4281(3) 0.6852(3) 0.0250(9) Uani 1 d . .
C15 C 0.0348(3) 0.4645(4) 0.6215(4) 0.0354(11) Uani 1 d . .
H15A H -0.0268(3) 0.4182(4) 0.6091(4) 0.053 Uiso 1 calc R .
H15B H 0.0588(3) 0.4640(4) 0.5654(4) 0.053 Uiso 1 calc R .
H15C H 0.0181(3) 0.5343(4) 0.6497(4) 0.053 Uiso 1 calc R .
C16 C 0.0841(4) 0.4275(4) 0.7722(4) 0.0385(11) Uani 1 d . .
H16A H 0.0235(4) 0.3798(4) 0.7597(4) 0.058 Uiso 1 calc R .
H16B H 0.0657(4) 0.4967(4) 0.8002(4) 0.058 Uiso 1 calc R .
H16C H 0.1393(4) 0.4057(4) 0.8125(4) 0.058 Uiso 1 calc R .
C17 C 0.1424(3) 0.3181(3) 0.6397(4) 0.0320(10) Uani 1 d . .
H17A H 0.0799(3) 0.2736(3) 0.6297(4) 0.048 Uiso 1 calc R .
H17B H 0.1978(3) 0.2936(3) 0.6779(4) 0.048 Uiso 1 calc R .
H17C H 0.1632(3) 0.3167(3) 0.5822(4) 0.048 Uiso 1 calc R .
C18 C 0.7616(3) 0.7517(3) 0.5941(3) 0.0184(7) Uani 1 d . .
H18A H 0.7903(3) 0.6870(3) 0.5649(3) 0.022 Uiso 1 calc R .
H18B H 0.8181(3) 0.8057(3) 0.6112(3) 0.022 Uiso 1 calc R .
C19 C 0.6798(3) 0.7800(3) 0.5260(2) 0.0142(7) Uani 1 d . .
C20 C 0.5747(3) 0.7459(3) 0.5037(2) 0.0134(6) Uani 1 d . .
C21 C 0.5088(3) 0.7792(3) 0.4384(2) 0.0166(7) Uani 1 d . .
H21 H 0.4384(3) 0.7555(3) 0.4251(2) 0.020 Uiso 1 calc R .
C22 C 0.5419(3) 0.8458(3) 0.3917(3) 0.0185(7) Uani 1 d . .
C23 C 0.6467(3) 0.8778(3) 0.4138(3) 0.0199(7) Uani 1 d . .
H23 H 0.6734(3) 0.9219(3) 0.3828(3) 0.024 Uiso 1 calc R .
C24 C 0.7117(3) 0.8468(3) 0.4792(3) 0.0192(7) Uani 1 d . .
H24 H 0.7817(3) 0.8720(3) 0.4931(3) 0.023 Uiso 1 calc R .
C25 C 0.4647(3) 0.8826(3) 0.3248(3) 0.0236(8) Uani 1 d . .
C26 C 0.4166(4) 0.7903(4) 0.2496(3) 0.0370(11) Uani 1 d . .
H26A H 0.3666(4) 0.8139(4) 0.2062(3) 0.056 Uiso 1 calc R .
H26B H 0.3816(4) 0.7423(4) 0.2748(3) 0.056 Uiso 1 calc R .
H26C H 0.4709(4) 0.7555(4) 0.2197(3) 0.056 Uiso 1 calc R .
C27 C 0.5128(4) 0.9593(4) 0.2837(4) 0.0380(11) Uani 1 d . .
H27A H 0.4598(4) 0.9806(4) 0.2411(4) 0.057 Uiso 1 calc R .
H27B H 0.5673(4) 0.9271(4) 0.2526(4) 0.057 Uiso 1 calc R .
H27C H 0.5423(4) 1.0195(4) 0.3310(4) 0.057 Uiso 1 calc R .
C28 C 0.3801(3) 0.9364(3) 0.3722(3) 0.0305(9) Uani 1 d . .
H28A H 0.3298(3) 0.9604(3) 0.3293(3) 0.046 Uiso 1 calc R .
H28B H 0.4110(3) 0.9951(3) 0.4205(3) 0.046 Uiso 1 calc R .
H28C H 0.3455(3) 0.8880(3) 0.3972(3) 0.046 Uiso 1 calc R .
C29 C 0.7240(3) 0.4583(3) 0.7428(3) 0.0200(7) Uani 1 d . .
H29A H 0.6539(3) 0.4353(3) 0.7474(3) 0.024 Uiso 1 calc R .
H29B H 0.7719(3) 0.4451(3) 0.7941(3) 0.024 Uiso 1 calc R .
C30 C 0.7520(3) 0.3925(3) 0.6584(3) 0.0175(7) Uani 1 d . .
C31 C 0.7311(3) 0.4062(3) 0.5722(3) 0.0156(7) Uani 1 d . .
C32 C 0.7634(3) 0.3370(3) 0.5013(3) 0.0168(7) Uani 1 d . .
H32 H 0.7488(3) 0.3487(3) 0.4432(3) 0.020 Uiso 1 calc R .
C33 C 0.8170(3) 0.2503(3) 0.5135(3) 0.0196(8) Uani 1 d . .
C34 C 0.8358(3) 0.2360(3) 0.5991(3) 0.0242(8) Uani 1 d . .
H34 H 0.8706(3) 0.1775(3) 0.6096(3) 0.029 Uiso 1 calc R .
C35 C 0.8050(3) 0.3052(3) 0.6697(3) 0.0224(8) Uani 1 d . .
H35 H 0.8202(3) 0.2935(3) 0.7277(3) 0.027 Uiso 1 calc R .
C36 C 0.8532(3) 0.1782(3) 0.4349(3) 0.0246(9) Uani 1 d . .
C37 C 0.9302(3) 0.2365(3) 0.3989(3) 0.0290(9) Uani 1 d . .
H37A H 0.9535(3) 0.1899(3) 0.3483(3) 0.043 Uiso 1 calc R .
H37B H 0.9895(3) 0.2631(3) 0.4462(3) 0.043 Uiso 1 calc R .
H37C H 0.8968(3) 0.2937(3) 0.3793(3) 0.043 Uiso 1 calc R .
C38 C 0.9071(4) 0.0867(4) 0.4623(4) 0.0396(12) Uani 1 d . .
H38A H 0.9294(4) 0.0419(4) 0.4102(4) 0.059 Uiso 1 calc R .
H38B H 0.8588(4) 0.0478(4) 0.4849(4) 0.059 Uiso 1 calc R .
H38C H 0.9672(4) 0.1122(4) 0.5090(4) 0.059 Uiso 1 calc R .
C39 C 0.7603(4) 0.1356(3) 0.3618(4) 0.0348(11) Uani 1 d . .
H39A H 0.7836(4) 0.0892(3) 0.3110(4) 0.052 Uiso 1 calc R .
H39B H 0.7261(4) 0.1924(3) 0.3421(4) 0.052 Uiso 1 calc R .
H39C H 0.7118(4) 0.0980(3) 0.3853(4) 0.052 Uiso 1 calc R .
P1 P 0.94507(9) 1.04958(9) 0.77227(9) 0.0324(3) Uani 1 d . .
F1 F 0.9017(4) 0.9587(4) 0.8038(4) 0.115(2) Uani 1 d . .
F2 F 1.0458(3) 0.9907(4) 0.7595(3) 0.087(2) Uani 1 d . .
F3 F 0.8913(3) 0.9978(3) 0.6734(2) 0.0667(11) Uani 1 d . .
F4 F 0.9976(2) 1.1008(3) 0.8723(2) 0.0516(8) Uani 1 d . .
F5 F 0.8461(3) 1.1098(5) 0.7854(3) 0.104(2) Uani 1 d . .
F6 F 0.9908(4) 1.1396(4) 0.7406(3) 0.098(2) Uani 1 d . .
P2 P 0.5000 1.0000 1.0000 0.0423(5) Uani 1 d S .
F7 F 0.5840(4) 1.0270(3) 0.9467(3) 0.0797(13) Uani 1 d . .
F8 F 0.4227(4) 0.9628(3) 0.9087(3) 0.0781(13) Uani 1 d . .
F9 F 0.5390(4) 0.8862(3) 0.9882(3) 0.0678(11) Uani 1 d . .
O40X O 0.2450(9) 0.5800(8) 0.0521(8) 0.098(3) Uiso 0.60 d PD 1
C40X C 0.3015(9) 0.6236(8) 0.0177(9) 0.072(3) Uiso 0.60 d PD 1
C41X C 0.2833(13) 0.7312(9) 0.0176(12) 0.096(5) Uiso 0.60 d PD 1
H41A H 0.2277(13) 0.7545(9) 0.0509(12) 0.144 Uiso 0.60 calc PR 1
H41B H 0.2635(13) 0.7368(9) -0.0441(12) 0.144 Uiso 0.60 calc PR 1
H41C H 0.3464(13) 0.7740(9) 0.0458(12) 0.144 Uiso 0.60 calc PR 1
C42X C 0.3838(13) 0.5820(15) -0.0313(13) 0.112(6) Uiso 0.60 d PD 1
H42A H 0.3924(13) 0.5104(15) -0.0289(13) 0.168 Uiso 0.60 calc PR 1
H42B H 0.4485(13) 0.6224(15) -0.0039(13) 0.168 Uiso 0.60 calc PR 1
H42C H 0.3655(13) 0.5853(15) -0.0936(13) 0.168 Uiso 0.60 calc PR 1
O40Y O 0.4368(9) 0.5538(9) 0.0977(8) 0.061(3) Uiso 0.40 d PD 2
C40Y C 0.3972(17) 0.5738(15) 0.0292(11) 0.083(6) Uiso 0.40 d PD 2
C41Y C 0.3990(22) 0.6734(16) 0.0060(19) 0.107(8) Uiso 0.40 d PD 2
H41D H 0.4435(22) 0.7235(16) 0.0539(19) 0.160 Uiso 0.40 calc PR 2
H41E H 0.3289(22) 0.6973(16) -0.0015(19) 0.160 Uiso 0.40 calc PR 2
H41F H 0.4257(22) 0.6656(16) -0.0499(19) 0.160 Uiso 0.40 calc PR 2
C42Y C 0.3290(23) 0.5036(22) -0.0461(17) 0.134(11) Uiso 0.40 d PD 2
H42D H 0.3246(23) 0.4355(22) -0.0342(17) 0.201 Uiso 0.40 calc PR 2
H42E H 0.3569(23) 0.4983(22) -0.1011(17) 0.201 Uiso 0.40 calc PR 2
H42F H 0.2600(23) 0.5303(22) -0.0528(17) 0.201 Uiso 0.40 calc PR 2
N50X N 0.1693(8) 1.1363(6) 0.0331(6) 0.050(2) Uani 0.50 d PD 2
C50X C 0.1565(9) 1.0495(5) 0.0040(7) 0.045(3) Uani 0.50 d PD 2
C51 C 0.1373(7) 0.9372(5) -0.0329(5) 0.075(2) Uani 1 d D 2
C50Y C 0.0913(9) 0.8344(7) -0.0828(8) 0.053(3) Uani 0.50 d PD 2
N50Y N 0.0553(7) 0.7560(7) -0.1237(8) 0.064(3) Uani 0.50 d PD 2
N70X N 0.0296(9) 0.7017(9) -0.1004(6) 0.057(3) Uiso 0.50 d PD 2
C70X C 0.0153(10) 0.6814(10) -0.0372(7) 0.054(3) Uiso 0.50 d PD 2
C71X C 0.0017(13) 0.6594(10) 0.0463(7) 0.056(3) Uiso 0.50 d PD 2
N70Y N 0.1228(10) 0.5771(13) 0.0691(12) 0.103(5) Uiso 0.50 d PD 2
C70Y C 0.0494(8) 0.6160(10) 0.0553(8) 0.051(3) Uiso 0.50 d PD 2
C71Y C -0.0515(9) 0.6530(10) 0.0330(9) 0.055(3) Uiso 0.50 d PD 2
N60X N 0.2096(14) 1.1949(14) -0.0048(8) 0.107(5) Uiso 0.50 d PD 2
C60X C 0.2334(15) 1.1768(14) -0.0726(8) 0.088(5) Uiso 0.50 d PD 2
C61 C 0.2547(7) 1.1405(6) -0.1622(6) 0.080(2) Uiso 1 d D 2
C60Y C 0.3004(13) 1.2409(9) -0.1138(11) 0.078(4) Uiso 0.50 d PD 2
N60Y N 0.3493(16) 1.3141(12) -0.0819(15) 0.139(7) Uiso 0.50 d PD 2
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 '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
S2 Co1 S2 180.0 2_666 .
S2 Co1 S1 82.13(4) 2_666 2_666
S2 Co1 S1 97.87(4) . 2_666
S2 Co1 S1 97.86(4) 2_666 .
S2 Co1 S1 82.14(4) . .
S1 Co1 S1 180.0 2_666 .
S2 Co1 S3 83.11(4) 2_666 2_666
S2 Co1 S3 96.89(4) . 2_666
S1 Co1 S3 83.20(4) 2_666 2_666
S1 Co1 S3 96.80(4) . 2_666
S2 Co1 S3 96.89(4) 2_666 .
S2 Co1 S3 83.11(4) . .
S1 Co1 S3 96.81(4) 2_666 .
S1 Co1 S3 83.19(4) . .
S3 Co1 S3 180.0 2_666 .
S2 Co1 Fe2 49.67(3) 2_666 2_666
S2 Co1 Fe2 130.33(3) . 2_666
S1 Co1 Fe2 49.91(3) 2_666 2_666
S1 Co1 Fe2 130.09(3) . 2_666
S3 Co1 Fe2 49.81(3) 2_666 2_666
S3 Co1 Fe2 130.19(3) . 2_666
S2 Co1 Fe2 130.33(3) 2_666 .
S2 Co1 Fe2 49.67(3) . .
S1 Co1 Fe2 130.09(3) 2_666 .
S1 Co1 Fe2 49.91(3) . .
S3 Co1 Fe2 130.19(3) 2_666 .
S3 Co1 Fe2 49.81(3) . .
Fe2 Co1 Fe2 180.0 2_666 .
N3 Fe2 N1 85.21(13) . .
N3 Fe2 N2 85.55(13) . .
N1 Fe2 N2 84.93(13) . .
N3 Fe2 S2 178.85(10) . .
N1 Fe2 S2 95.80(10) . .
N2 Fe2 S2 93.99(9) . .
N3 Fe2 S3 93.44(10) . .
N1 Fe2 S3 178.48(10) . .
N2 Fe2 S3 95.67(10) . .
S2 Fe2 S3 85.56(4) . .
N3 Fe2 S1 96.08(10) . .
N1 Fe2 S1 93.92(10) . .
N2 Fe2 S1 177.93(9) . .
S2 Fe2 S1 84.41(4) . .
S3 Fe2 S1 85.53(4) . .
N3 Fe2 Co1 128.33(9) . .
N1 Fe2 Co1 129.07(9) . .
N2 Fe2 Co1 128.32(9) . .
S2 Fe2 Co1 51.29(3) . .
S3 Fe2 Co1 51.47(3) . .
S1 Fe2 Co1 51.39(3) . .
C6 N1 C7 109.6(3) . .
C6 N1 C1 110.1(3) . .
C7 N1 C1 106.1(3) . .
C6 N1 Fe2 105.2(2) . .
C7 N1 Fe2 116.3(2) . .
C1 N1 Fe2 109.5(2) . .
C18 N2 C2 109.6(3) . .
C18 N2 C3 106.9(3) . .
C2 N2 C3 110.3(3) . .
C18 N2 Fe2 116.3(2) . .
C2 N2 Fe2 105.0(2) . .
C3 N2 Fe2 108.8(2) . .
C4 N3 C29 109.9(3) . .
C4 N3 C5 110.3(3) . .
C29 N3 C5 106.9(3) . .
C4 N3 Fe2 105.0(2) . .
C29 N3 Fe2 115.8(2) . .
C5 N3 Fe2 108.9(2) . .
C9 S1 Fe2 110.66(12) . .
C9 S1 Co1 112.96(12) . .
Fe2 S1 Co1 78.70(4) . .
C20 S2 Fe2 111.17(12) . .
C20 S2 Co1 114.69(12) . .
Fe2 S2 Co1 79.04(4) . .
C31 S3 Fe2 111.64(13) . .
C31 S3 Co1 114.40(12) . .
Fe2 S3 Co1 78.72(4) . .
C2 C1 N1 110.1(3) . .
N2 C2 C1 109.7(3) . .
C4 C3 N2 110.4(3) . .
N3 C4 C3 110.0(3) . .
N3 C5 C6 111.0(3) . .
N1 C6 C5 108.8(3) . .
N1 C7 C8 117.6(3) . .
C9 C8 C13 116.9(3) . .
C9 C8 C7 128.8(3) . .
C13 C8 C7 114.2(3) . .
C8 C9 C10 120.8(3) . .
C8 C9 S1 124.9(3) . .
C10 C9 S1 114.1(3) . .
C11 C10 C9 121.8(3) . .
C10 C11 C12 116.9(3) . .
C10 C11 C14 124.0(3) . .
C12 C11 C14 119.0(3) . .
C13 C12 C11 121.3(4) . .
C12 C13 C8 122.2(4) . .
C11 C14 C16 110.5(4) . .
C11 C14 C17 112.4(3) . .
C16 C14 C17 108.5(4) . .
C11 C14 C15 107.9(3) . .
C16 C14 C15 109.9(4) . .
C17 C14 C15 107.7(4) . .
N2 C18 C19 117.0(3) . .
C24 C19 C20 116.2(3) . .
C24 C19 C18 116.2(3) . .
C20 C19 C18 127.5(3) . .
C21 C20 C19 120.4(3) . .
C21 C20 S2 113.7(3) . .
C19 C20 S2 125.5(3) . .
C22 C21 C20 122.8(3) . .
C21 C22 C23 116.1(3) . .
C21 C22 C25 119.7(3) . .
C23 C22 C25 124.1(3) . .
C24 C23 C22 121.5(3) . .
C23 C24 C19 123.0(3) . .
C22 C25 C27 112.8(3) . .
C22 C25 C28 109.0(3) . .
C27 C25 C28 107.4(4) . .
C22 C25 C26 109.4(3) . .
C27 C25 C26 108.7(4) . .
C28 C25 C26 109.6(4) . .
N3 C29 C30 117.0(3) . .
C31 C30 C35 116.9(4) . .
C31 C30 C29 128.7(3) . .
C35 C30 C29 114.5(3) . .
C30 C31 C32 120.9(3) . .
C30 C31 S3 124.2(3) . .
C32 C31 S3 114.6(3) . .
C31 C32 C33 121.7(4) . .
C34 C33 C32 117.1(4) . .
C34 C33 C36 122.8(3) . .
C32 C33 C36 120.1(4) . .
C35 C34 C33 121.2(4) . .
C34 C35 C30 122.2(4) . .
C33 C36 C39 109.4(3) . .
C33 C36 C37 109.6(3) . .
C39 C36 C37 110.1(4) . .
C33 C36 C38 111.6(4) . .
C39 C36 C38 108.0(4) . .
C37 C36 C38 108.1(4) . .
F5 P1 F1 91.6(4) . .
F5 P1 F6 89.6(3) . .
F1 P1 F6 178.8(3) . .
F5 P1 F2 179.0(3) . .
F1 P1 F2 89.2(3) . .
F6 P1 F2 89.6(3) . .
F5 P1 F3 88.4(2) . .
F1 P1 F3 89.8(2) . .
F6 P1 F3 90.4(3) . .
F2 P1 F3 92.1(2) . .
F5 P1 F4 91.1(2) . .
F1 P1 F4 89.3(2) . .
F6 P1 F4 90.5(2) . .
F2 P1 F4 88.4(2) . .
F3 P1 F4 179.0(2) . .
F8 P2 F8 179.998(2) . 2_677
F8 P2 F7 91.0(3) . 2_677
F8 P2 F7 89.0(3) 2_677 2_677
F8 P2 F7 89.0(3) . .
F8 P2 F7 91.0(3) 2_677 .
F7 P2 F7 179.998(2) 2_677 .
F8 P2 F9 90.5(2) . 2_677
F8 P2 F9 89.5(2) 2_677 2_677
F7 P2 F9 90.1(2) 2_677 2_677
F7 P2 F9 89.9(2) . 2_677
F8 P2 F9 89.5(2) . .
F8 P2 F9 90.5(2) 2_677 .
F7 P2 F9 89.9(2) 2_677 .
F7 P2 F9 90.1(2) . .
F9 P2 F9 179.998(2) 2_677 .
O40X C40X C42X 128.9(13) . .
O40X C40X C41X 117.7(12) . .
C42X C40X C41X 113.2(12) . .
O40Y C40Y C41Y 128.0(19) . .
O40Y C40Y C42Y 126.0(20) . .
C41Y C40Y C42Y 105.8(19) . .
C50X N50X N60X 123.1(13) . .
N50X C50X C51 178.4(13) . .
C50Y C51 C50X 163.9(9) . .
N50Y C50Y C51 177.9(14) . .
N50Y C50Y N70X 24.5(8) . .
C51 C50Y N70X 157.5(10) . .
N70X N50Y C50Y 126.4(15) . .
N50Y N70X C70X 143.9(15) . .
N50Y N70X C50Y 29.1(8) . .
C70X N70X C50Y 114.8(11) . .
N70X C70X C71X 176.9(14) . .
N70X C70X C71Y 157.2(14) . .
C71X C70X C71Y 25.3(6) . .
N70X C70X C70Y 152.1(13) . .
C71X C70X C70Y 27.2(7) . .
C71Y C70X C70Y 48.2(4) . .
C71Y C71X C70Y 132.4(23) . .
C71Y C71X C70X 91.8(17) . .
C70Y C71X C70X 104.1(15) . .
C71X C70Y N70Y 166.3(21) . .
C71X C70Y C71Y 20.8(11) . .
N70Y C70Y C71Y 172.6(17) . .
C71X C70Y C70X 48.7(10) . .
N70Y C70Y C70X 125.1(14) . .
C71Y C70Y C70X 57.0(8) . .
C71X C71Y C70Y 26.8(14) . .
C71X C71Y C70X 62.9(13) . .
C70Y C71Y C70X 74.8(9) . .
C60X N60X N50X 129.2(20) . .
N60X C60X C61 171.9(21) . .
N60X C60X C60Y 130.2(19) . .
C61 C60X C60Y 57.8(6) . .
C60X C61 C60Y 64.5(10) . .
N60Y C60Y C61 169.1(22) . .
N60Y C60Y C60X 130.2(20) . .
C61 C60Y C60X 57.7(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 S2 2.2812(10) 2_666
Co1 S2 2.2812(10) .
Co1 S1 2.2869(10) 2_666
Co1 S1 2.2870(10) .
Co1 S3 2.2892(10) 2_666
Co1 S3 2.2893(10) .
Co1 Fe2 2.8699(13) 2_666
Co1 Fe2 2.8700(13) .
Fe2 N3 2.031(3) .
Fe2 N1 2.036(3) .
Fe2 N2 2.048(3) .
Fe2 S2 2.2284(12) .
Fe2 S3 2.2355(12) .
Fe2 S1 2.2390(12) .
N1 C6 1.482(5) .
N1 C7 1.488(5) .
N1 C1 1.514(5) .
N2 C18 1.485(5) .
N2 C2 1.489(5) .
N2 C3 1.517(5) .
N3 C4 1.490(5) .
N3 C29 1.497(5) .
N3 C5 1.503(5) .
S1 C9 1.781(4) .
S2 C20 1.772(3) .
S3 C31 1.784(4) .
C1 C2 1.496(5) .
C3 C4 1.507(6) .
C5 C6 1.507(6) .
C7 C8 1.519(5) .
C8 C9 1.392(5) .
C8 C13 1.404(5) .
C9 C10 1.406(5) .
C10 C11 1.393(5) .
C11 C12 1.402(6) .
C11 C14 1.520(5) .
C12 C13 1.375(6) .
C14 C16 1.522(6) .
C14 C17 1.530(6) .
C14 C15 1.548(6) .
C18 C19 1.508(5) .
C19 C24 1.392(5) .
C19 C20 1.411(5) .
C20 C21 1.394(5) .
C21 C22 1.394(5) .
C22 C23 1.402(5) .
C22 C25 1.515(5) .
C23 C24 1.374(6) .
C25 C27 1.524(6) .
C25 C28 1.533(6) .
C25 C26 1.534(6) .
C29 C30 1.506(6) .
C30 C31 1.391(5) .
C30 C35 1.407(5) .
C31 C32 1.395(5) .
C32 C33 1.408(5) .
C33 C34 1.385(6) .
C33 C36 1.519(6) .
C34 C35 1.382(6) .
C36 C39 1.530(6) .
C36 C37 1.531(6) .
C36 C38 1.544(6) .
P1 F5 1.560(4) .
P1 F1 1.560(4) .
P1 F6 1.564(4) .
P1 F2 1.570(4) .
P1 F3 1.577(4) .
P1 F4 1.586(3) .
P2 F8 1.579(4) .
P2 F8 1.579(4) 2_677
P2 F7 1.581(4) 2_677
P2 F7 1.581(4) .
P2 F9 1.598(3) 2_677
P2 F9 1.598(3) .
O40X C40X 1.211(5) .
C40X C42X 1.469(5) .
C40X C41X 1.470(5) .
O40Y C40Y 1.207(5) .
C40Y C41Y 1.472(5) .
C40Y C42Y 1.475(5) .
N50X C50X 1.145(5) .
N50X N60X 1.26(2) .
C50X C51 1.482(5) .
C51 C50Y 1.478(5) .
C50Y N50Y 1.143(5) .
C50Y N70X 1.890(14) .
N50Y N70X 0.973(13) .
N70X C70X 1.132(5) .
C70X C71X 1.449(5) .
C70X C71Y 1.63(2) .
C70X C70Y 1.87(2) .
C71X C71Y 0.70(2) .
C71X C70Y 0.881(15) .
N70Y C70Y 1.120(5) .
C70Y C71Y 1.445(5) .
N60X C60X 1.128(5) .
C60X C61 1.445(5) .
C60X C60Y 1.54(2) .
C61 C60Y 1.446(5) .
C60Y N60Y 1.128(5) .
