#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:31:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179332 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/29/4322936.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_4322936
loop_
_publ_author_name
'Stefan Zürcher'
'Volker Gramlich'
'Dieter von Arx'
'Antonio Togni'
_publ_section_title
;
 Charge-Transfer Salts of Octamethylferrocenyl Thioethers and [M(mnt)2]-
 Complexes (M = Ni, Co, Pt). Synthesis, Structure, and Physical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4015
_journal_page_last               4021
_journal_paper_doi               10.1021/ic9802045
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C34 H42 Co Fe N4 S6'
_chemical_formula_weight         813.86
_chemical_name_common            '[Fe(C5Me4StBu)2][Co(mnt)2]'
_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                104.79(2)
_cell_angle_beta                 97.21(2)
_cell_angle_gamma                107.47(2)
_cell_formula_units_Z            2
_cell_length_a                   10.007(5)
_cell_length_b                   14.481(7)
_cell_length_c                   15.024(7)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     1959.1(17)
_computing_cell_refinement       'STOE DIF4'
_computing_data_collection       'PICKER STOE DIF4'
_computing_data_reduction        'STOE REDU4'
_computing_molecular_graphics    SHELXLTL-Plus
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'PICKER 4-circle Stoe upgrade'
_diffrn_measurement_method       ' ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4013
_diffrn_reflns_theta_max         50.00
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    9.494
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       prism
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.070
_refine_ls_goodness_of_fit_obs   1.113
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         4013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_restrained_S_obs      1.113
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_obs          0.0505
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0984P)²+0.4746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1364
_refine_ls_wR_factor_obs         0.1240
_reflns_number_observed          3150
_reflns_number_total             4013
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9802045_5.cif
_cod_data_source_block           '[Fe(C5Me4StBu)2][Co(mnt)2]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0984P)^2^+0.4746P] 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^)+(0.0984P)^2^+0.4746P] 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        1959.1(16)
_cod_database_code               4322936
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
Fe1 Fe 0.0000 0.5000 0.5000 0.0279(3) Uani 1 d S .
S1 S -0.0541(2) 0.49355(12) 0.71255(10) 0.0538(4) Uani 1 d . .
C1 C 0.0149(5) 0.4488(4) 0.6159(3) 0.0340(12) Uani 1 d . .
C2 C -0.0629(6) 0.3639(4) 0.5322(4) 0.0370(13) Uani 1 d . .
C3 C 0.0314(6) 0.3584(4) 0.4696(3) 0.0369(13) Uani 1 d . .
C4 C 0.1651(6) 0.4373(4) 0.5115(4) 0.0386(13) Uani 1 d . .
C5 C 0.1563(5) 0.4937(4) 0.6024(3) 0.0350(13) Uani 1 d . .
C6 C -0.2138(6) 0.2945(4) 0.5164(4) 0.058(2) Uani 1 d . .
H6A H -0.2144(6) 0.2367(4) 0.5367(4) 0.080 Uiso 1 d R .
H6B H -0.2649(6) 0.3310(4) 0.5526(4) 0.080 Uiso 1 d R .
H6C H -0.2594(6) 0.2718(4) 0.4507(4) 0.080 Uiso 1 d R .
C7 C -0.0047(8) 0.2799(4) 0.3743(4) 0.065(2) Uani 1 d . .
H7A H 0.0212(8) 0.2229(4) 0.3807(4) 0.080 Uiso 1 d R .
H7B H -0.1060(8) 0.2575(4) 0.3485(4) 0.080 Uiso 1 d R .
H7C H 0.0473(8) 0.3092(4) 0.3329(4) 0.080 Uiso 1 d R .
C8 C 0.2939(6) 0.4566(5) 0.4684(4) 0.063(2) Uani 1 d . .
H8A H 0.3510(6) 0.4182(5) 0.4851(4) 0.080 Uiso 1 d R .
H8B H 0.2637(6) 0.4364(5) 0.4010(4) 0.080 Uiso 1 d R .
H8C H 0.3500(6) 0.5279(5) 0.4919(4) 0.080 Uiso 1 d R .
C9 C 0.2747(6) 0.5831(4) 0.6710(4) 0.056(2) Uani 1 d . .
H9A H 0.3320(6) 0.5598(4) 0.7101(4) 0.080 Uiso 1 d R .
H9B H 0.3335(6) 0.6201(4) 0.6369(4) 0.080 Uiso 1 d R .
H9C H 0.2347(6) 0.6268(4) 0.7097(4) 0.080 Uiso 1 d R .
C10 C -0.0244(8) 0.4207(5) 0.7939(4) 0.062(2) Uani 1 d . .
C11 C -0.0902(10) 0.4628(6) 0.8744(5) 0.104(3) Uani 1 d . .
H11A H -0.0809(10) 0.4292(6) 0.9211(5) 0.080 Uiso 1 d R .
H11B H -0.0403(10) 0.5347(6) 0.9021(5) 0.080 Uiso 1 d R .
H11C H -0.1900(10) 0.4503(6) 0.8514(5) 0.080 Uiso 1 d R .
C12 C -0.1045(9) 0.3083(5) 0.7485(5) 0.082(2) Uani 1 d . .
H12A H -0.0881(9) 0.2729(5) 0.7925(5) 0.080 Uiso 1 d R .
H12B H -0.2054(9) 0.2962(5) 0.7315(5) 0.080 Uiso 1 d R .
H12C H -0.0710(9) 0.2840(5) 0.6930(5) 0.080 Uiso 1 d R .
C13 C 0.1318(8) 0.4412(6) 0.8264(5) 0.090(2) Uani 1 d . .
H13A H 0.1440(8) 0.4030(6) 0.8686(5) 0.080 Uiso 1 d R .
H13B H 0.1725(8) 0.4214(6) 0.7732(5) 0.080 Uiso 1 d R .
H13C H 0.1795(8) 0.5126(6) 0.8588(5) 0.080 Uiso 1 d R .
Fe1A Fe 0.5000 0.0000 0.0000 0.0396(4) Uani 1 d S .
S1A S 0.3652(2) 0.16491(13) 0.11553(11) 0.0703(5) Uani 1 d . .
C1A C 0.4156(6) 0.1147(4) 0.0107(4) 0.0452(14) Uani 1 d . .
C2A C 0.3293(6) 0.0290(4) -0.0682(4) 0.0449(14) Uani 1 d . .
C3A C 0.4166(6) 0.0111(4) -0.1322(4) 0.0467(15) Uani 1 d . .
C4A C 0.5551(7) 0.0830(4) -0.0961(4) 0.049(2) Uani 1 d . .
C5A C 0.5574(7) 0.1484(4) -0.0073(4) 0.049(2) Uani 1 d . .
C6A C 0.1729(7) -0.0298(5) -0.0806(5) 0.075(2) Uani 1 d . .
H6AA H 0.1152(7) -0.0021(5) -0.1145(5) 0.080 Uiso 1 d R .
H6AB H 0.1529(7) -0.0998(5) -0.1151(5) 0.080 Uiso 1 d R .
H6AC H 0.1507(7) -0.0252(5) -0.0196(5) 0.080 Uiso 1 d R .
C7A C 0.3671(8) -0.0720(5) -0.2268(4) 0.074(2) Uani 1 d . .
H7AA H 0.3337(8) -0.0464(5) -0.2748(4) 0.080 Uiso 1 d R .
H7AB H 0.4460(8) -0.0931(5) -0.2417(4) 0.080 Uiso 1 d R .
H7AC H 0.2906(8) -0.1291(5) -0.2236(4) 0.080 Uiso 1 d R .
C8A C 0.6785(7) 0.0920(5) -0.1445(5) 0.074(2) Uani 1 d . .
H8AA H 0.6750(7) 0.1346(5) -0.1837(5) 0.080 Uiso 1 d R .
H8AB H 0.7674(7) 0.1220(5) -0.0983(5) 0.080 Uiso 1 d R .
H8AC H 0.6719(7) 0.0259(5) -0.1828(5) 0.080 Uiso 1 d R .
C9A C 0.6843(7) 0.2380(4) 0.0551(5) 0.069(2) Uani 1 d . .
H9AA H 0.6869(7) 0.2972(4) 0.0367(5) 0.080 Uiso 1 d R .
H9AB H 0.6756(7) 0.2498(4) 0.1196(5) 0.080 Uiso 1 d R .
H9AC H 0.7713(7) 0.2242(4) 0.0487(5) 0.080 Uiso 1 d R .
C10A C 0.2941(8) 0.2649(5) 0.0964(4) 0.066(2) Uani 1 d . .
C11A C 0.2428(10) 0.2963(7) 0.1863(5) 0.114(3) Uani 1 d . .
H11D H 0.2029(10) 0.3481(7) 0.1824(5) 0.080 Uiso 1 d R .
H11E H 0.1705(10) 0.2391(7) 0.1931(5) 0.080 Uiso 1 d R .
H11F H 0.3219(10) 0.3230(7) 0.2399(5) 0.080 Uiso 1 d R .
C12A C 0.4117(9) 0.3521(6) 0.0856(6) 0.096(3) Uani 1 d . .
H12D H 0.3738(9) 0.4033(6) 0.0762(6) 0.080 Uiso 1 d R .
H12E H 0.4871(9) 0.3808(6) 0.1415(6) 0.080 Uiso 1 d R .
H12F H 0.4492(9) 0.3277(6) 0.0322(6) 0.080 Uiso 1 d R .
C13A C 0.1729(9) 0.2217(6) 0.0102(6) 0.099(3) Uani 1 d . .
H13D H 0.1366(9) 0.2740(6) 0.0021(6) 0.080 Uiso 1 d R .
H13E H 0.2077(9) 0.1964(6) -0.0443(6) 0.080 Uiso 1 d R .
H13F H 0.0974(9) 0.1670(6) 0.0180(6) 0.080 Uiso 1 d R .
Co1 Co 0.03789(9) 0.07475(6) 0.60658(6) 0.0399(3) Uani 1 d . .
S2 S 0.1494(2) 0.21636(10) 0.58082(10) 0.0473(4) Uani 1 d . .
S3 S 0.1970(2) 0.11692(11) 0.73667(10) 0.0532(4) Uani 1 d . .
S4 S -0.1353(2) 0.04111(10) 0.48535(10) 0.0448(4) Uani 1 d . .
S5 S -0.1037(2) -0.03222(11) 0.66200(10) 0.0517(4) Uani 1 d . .
N1 N 0.4969(7) 0.4335(5) 0.6664(5) 0.091(2) Uani 1 d . .
N2 N 0.5516(7) 0.3042(5) 0.8681(5) 0.095(2) Uani 1 d . .
N3 N -0.5239(7) -0.1009(5) 0.3904(4) 0.084(2) Uani 1 d . .
N4 N -0.4652(7) -0.2100(6) 0.6189(4) 0.104(2) Uani 1 d . .
C14 C 0.4121(8) 0.3602(5) 0.6655(4) 0.060(2) Uani 1 d . .
C15 C 0.3043(6) 0.2687(4) 0.6672(4) 0.0450(14) Uani 1 d . .
C16 C 0.3255(6) 0.2265(4) 0.7354(4) 0.0458(14) Uani 1 d . .
C17 C 0.4516(8) 0.2694(5) 0.8089(5) 0.064(2) Uani 1 d . .
C18 C -0.4175(8) -0.0735(5) 0.4437(5) 0.058(2) Uani 1 d . .
C19 C -0.2837(6) -0.0387(4) 0.5103(4) 0.0440(14) Uani 1 d . .
C20 C -0.2660(6) -0.0722(5) 0.5849(4) 0.053(2) Uani 1 d . .
C21 C -0.3789(7) -0.1486(6) 0.6031(5) 0.069(2) Uani 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
C1 Fe1 C1 180.0 . 2_566 ?
C1 Fe1 C2 139.2(2) . 2_566 ?
C1 Fe1 C2 40.8(2) 2_566 2_566 ?
C1 Fe1 C2 40.8(2) . . ?
C1 Fe1 C2 139.2(2) 2_566 . ?
C2 Fe1 C2 180.0 2_566 . ?
C1 Fe1 C5 40.3(2) . . ?
C1 Fe1 C5 139.7(2) 2_566 . ?
C2 Fe1 C5 112.4(2) 2_566 . ?
C2 Fe1 C5 67.6(2) . . ?
C1 Fe1 C5 139.7(2) . 2_566 ?
C1 Fe1 C5 40.3(2) 2_566 2_566 ?
C2 Fe1 C5 67.6(2) 2_566 2_566 ?
C2 Fe1 C5 112.4(2) . 2_566 ?
C5 Fe1 C5 180.0 . 2_566 ?
C1 Fe1 C3 112.9(2) . 2_566 ?
C1 Fe1 C3 67.1(2) 2_566 2_566 ?
C2 Fe1 C3 39.5(2) 2_566 2_566 ?
C2 Fe1 C3 140.5(2) . 2_566 ?
C5 Fe1 C3 113.7(2) . 2_566 ?
C5 Fe1 C3 66.3(2) 2_566 2_566 ?
C1 Fe1 C3 67.1(2) . . ?
C1 Fe1 C3 112.9(2) 2_566 . ?
C2 Fe1 C3 140.5(2) 2_566 . ?
C2 Fe1 C3 39.5(2) . . ?
C5 Fe1 C3 66.3(2) . . ?
C5 Fe1 C3 113.7(2) 2_566 . ?
C3 Fe1 C3 180.000(1) 2_566 . ?
C1 Fe1 C4 67.1(2) . . ?
C1 Fe1 C4 112.9(2) 2_566 . ?
C2 Fe1 C4 113.4(2) 2_566 . ?
C2 Fe1 C4 66.6(2) . . ?
C5 Fe1 C4 39.7(2) . . ?
C5 Fe1 C4 140.3(2) 2_566 . ?
C3 Fe1 C4 141.0(2) 2_566 . ?
C3 Fe1 C4 39.0(2) . . ?
C1 Fe1 C4 112.9(2) . 2_566 ?
C1 Fe1 C4 67.1(2) 2_566 2_566 ?
C2 Fe1 C4 66.6(2) 2_566 2_566 ?
C2 Fe1 C4 113.4(2) . 2_566 ?
C5 Fe1 C4 140.3(2) . 2_566 ?
C5 Fe1 C4 39.7(2) 2_566 2_566 ?
C3 Fe1 C4 39.0(2) 2_566 2_566 ?
C3 Fe1 C4 141.0(2) . 2_566 ?
C4 Fe1 C4 179.998(2) . 2_566 ?
C1 S1 C10 105.2(3) . . ?
C5 C1 C2 107.5(4) . . ?
C5 C1 S1 126.1(4) . . ?
C2 C1 S1 126.3(4) . . ?
C5 C1 Fe1 70.8(3) . . ?
C2 C1 Fe1 70.2(3) . . ?
S1 C1 Fe1 121.3(3) . . ?
C3 C2 C1 107.3(4) . . ?
C3 C2 C6 127.0(5) . . ?
C1 C2 C6 125.7(5) . . ?
C3 C2 Fe1 71.4(3) . . ?
C1 C2 Fe1 69.0(3) . . ?
C6 C2 Fe1 125.7(4) . . ?
C4 C3 C2 109.2(4) . . ?
C4 C3 C7 125.5(5) . . ?
C2 C3 C7 125.3(5) . . ?
C4 C3 Fe1 70.8(3) . . ?
C2 C3 Fe1 69.1(3) . . ?
C7 C3 Fe1 126.9(4) . . ?
C3 C4 C5 108.0(4) . . ?
C3 C4 C8 125.6(5) . . ?
C5 C4 C8 126.3(5) . . ?
C3 C4 Fe1 70.2(3) . . ?
C5 C4 Fe1 69.1(3) . . ?
C8 C4 Fe1 127.2(4) . . ?
C4 C5 C1 107.9(4) . . ?
C4 C5 C9 125.7(5) . . ?
C1 C5 C9 126.4(5) . . ?
C4 C5 Fe1 71.2(3) . . ?
C1 C5 Fe1 68.8(3) . . ?
C9 C5 Fe1 125.8(4) . . ?
C13 C10 C12 110.8(6) . . ?
C13 C10 C11 111.9(6) . . ?
C12 C10 C11 110.1(6) . . ?
C13 C10 S1 111.1(5) . . ?
C12 C10 S1 111.1(4) . . ?
C11 C10 S1 101.5(5) . . ?
C1A Fe1A C1A 180.0 2_655 . ?
C1A Fe1A C5A 40.6(2) 2_655 2_655 ?
C1A Fe1A C5A 139.4(2) . 2_655 ?
C1A Fe1A C5A 139.4(2) 2_655 . ?
C1A Fe1A C5A 40.6(2) . . ?
C5A Fe1A C5A 180.0 2_655 . ?
C1A Fe1A C2A 139.7(2) 2_655 . ?
C1A Fe1A C2A 40.3(2) . . ?
C5A Fe1A C2A 112.8(2) 2_655 . ?
C5A Fe1A C2A 67.2(2) . . ?
C1A Fe1A C2A 40.3(2) 2_655 2_655 ?
C1A Fe1A C2A 139.7(2) . 2_655 ?
C5A Fe1A C2A 67.2(2) 2_655 2_655 ?
C5A Fe1A C2A 112.8(2) . 2_655 ?
C2A Fe1A C2A 180.0 . 2_655 ?
C1A Fe1A C3A 66.3(2) 2_655 2_655 ?
C1A Fe1A C3A 113.7(2) . 2_655 ?
C5A Fe1A C3A 65.7(2) 2_655 2_655 ?
C5A Fe1A C3A 114.3(2) . 2_655 ?
C2A Fe1A C3A 141.0(2) . 2_655 ?
C2A Fe1A C3A 39.0(2) 2_655 2_655 ?
C1A Fe1A C3A 113.7(2) 2_655 . ?
C1A Fe1A C3A 66.3(2) . . ?
C5A Fe1A C3A 114.3(2) 2_655 . ?
C5A Fe1A C3A 65.7(2) . . ?
C2A Fe1A C3A 39.0(2) . . ?
C2A Fe1A C3A 141.0(2) 2_655 . ?
C3A Fe1A C3A 180.0 2_655 . ?
C1A Fe1A C4A 66.8(2) 2_655 2_655 ?
C1A Fe1A C4A 113.2(2) . 2_655 ?
C5A Fe1A C4A 39.4(2) 2_655 2_655 ?
C5A Fe1A C4A 140.6(2) . 2_655 ?
C2A Fe1A C4A 114.2(2) . 2_655 ?
C2A Fe1A C4A 65.8(2) 2_655 2_655 ?
C3A Fe1A C4A 38.4(2) 2_655 2_655 ?
C3A Fe1A C4A 141.6(2) . 2_655 ?
C1A Fe1A C4A 113.2(2) 2_655 . ?
C1A Fe1A C4A 66.8(2) . . ?
C5A Fe1A C4A 140.6(2) 2_655 . ?
C5A Fe1A C4A 39.4(2) . . ?
C2A Fe1A C4A 65.8(2) . . ?
C2A Fe1A C4A 114.2(2) 2_655 . ?
C3A Fe1A C4A 141.6(2) 2_655 . ?
C3A Fe1A C4A 38.4(2) . . ?
C4A Fe1A C4A 180.0 2_655 . ?
C1A S1A C10A 106.4(3) . . ?
C2A C1A C5A 107.4(5) . . ?
C2A C1A S1A 127.1(4) . . ?
C5A C1A S1A 125.3(4) . . ?
C2A C1A Fe1A 70.9(3) . . ?
C5A C1A Fe1A 70.7(3) . . ?
S1A C1A Fe1A 119.8(3) . . ?
C3A C2A C1A 107.6(5) . . ?
C3A C2A C6A 126.5(5) . . ?
C1A C2A C6A 125.9(5) . . ?
C3A C2A Fe1A 71.7(3) . . ?
C1A C2A Fe1A 68.8(3) . . ?
C6A C2A Fe1A 125.6(4) . . ?
C4A C3A C2A 109.5(5) . . ?
C4A C3A C7A 125.4(6) . . ?
C2A C3A C7A 125.2(6) . . ?
C4A C3A Fe1A 71.0(3) . . ?
C2A C3A Fe1A 69.2(3) . . ?
C7A C3A Fe1A 127.1(4) . . ?
C3A C4A C5A 108.2(5) . . ?
C3A C4A C8A 126.0(5) . . ?
C5A C4A C8A 125.8(6) . . ?
C3A C4A Fe1A 70.5(3) . . ?
C5A C4A Fe1A 68.8(3) . . ?
C8A C4A Fe1A 128.1(4) . . ?
C4A C5A C1A 107.4(5) . . ?
C4A C5A C9A 125.9(6) . . ?
C1A C5A C9A 126.7(5) . . ?
C4A C5A Fe1A 71.8(3) . . ?
C1A C5A Fe1A 68.7(3) . . ?
C9A C5A Fe1A 126.0(4) . . ?
C12A C10A C13A 109.8(6) . . ?
C12A C10A C11A 111.6(6) . . ?
C13A C10A C11A 112.0(6) . . ?
C12A C10A S1A 110.4(5) . . ?
C13A C10A S1A 110.8(5) . . ?
C11A C10A S1A 102.1(5) . . ?
S5 Co1 S2 160.36(7) . . ?
S5 Co1 S3 86.99(7) . . ?
S2 Co1 S3 90.86(7) . . ?
S5 Co1 S4 90.94(7) . . ?
S2 Co1 S4 89.06(7) . . ?
S3 Co1 S4 173.59(7) . . ?
S5 Co1 S4 98.00(7) . 2_556 ?
S2 Co1 S4 101.64(7) . 2_556 ?
S3 Co1 S4 95.01(7) . 2_556 ?
S4 Co1 S4 91.28(6) . 2_556 ?
C15 S2 Co1 103.3(2) . . ?
C16 S3 Co1 103.6(2) . . ?
C19 S4 Co1 103.5(2) . . ?
C19 S4 Co1 103.6(2) . 2_556 ?
Co1 S4 Co1 88.72(6) . 2_556 ?
C20 S5 Co1 103.3(2) . . ?
N1 C14 C15 178.3(7) . . ?
C16 C15 C14 120.4(5) . . ?
C16 C15 S2 121.3(4) . . ?
C14 C15 S2 118.3(4) . . ?
C15 C16 C17 122.5(5) . . ?
C15 C16 S3 120.2(4) . . ?
C17 C16 S3 117.3(4) . . ?
N2 C17 C16 179.4(7) . . ?
N3 C18 C19 179.7(7) . . ?
C20 C19 C18 123.2(5) . . ?
C20 C19 S4 119.3(4) . . ?
C18 C19 S4 117.2(4) . . ?
C19 C20 C21 122.7(6) . . ?
C19 C20 S5 122.5(5) . . ?
C21 C20 S5 114.7(5) . . ?
N4 C21 C20 177.9(8) . . ?
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 C1 2.065(5) . ?
Fe1 C1 2.065(5) 2_566 ?
Fe1 C2 2.081(5) 2_566 ?
Fe1 C2 2.081(5) . ?
Fe1 C5 2.091(5) . ?
Fe1 C5 2.091(5) 2_566 ?
Fe1 C3 2.111(5) 2_566 ?
Fe1 C3 2.111(5) . ?
Fe1 C4 2.119(5) . ?
Fe1 C4 2.119(5) 2_566 ?
S1 C1 1.745(5) . ?
S1 C10 1.858(6) . ?
C1 C5 1.433(7) . ?
C1 C2 1.446(7) . ?
C2 C3 1.418(7) . ?
C2 C6 1.491(7) . ?
C3 C4 1.412(7) . ?
C3 C7 1.506(7) . ?
C4 C5 1.429(7) . ?
C4 C8 1.498(7) . ?
C5 C9 1.495(7) . ?
C10 C13 1.492(10) . ?
C10 C12 1.507(9) . ?
C10 C11 1.527(9) . ?
Fe1A C1A 2.059(5) 2_655 ?
Fe1A C1A 2.059(5) . ?
Fe1A C5A 2.086(5) 2_655 ?
Fe1A C5A 2.086(5) . ?
Fe1A C2A 2.087(6) . ?
Fe1A C2A 2.087(6) 2_655 ?
Fe1A C3A 2.120(5) 2_655 ?
Fe1A C3A 2.120(5) . ?
Fe1A C4A 2.126(5) 2_655 ?
Fe1A C4A 2.126(5) . ?
S1A C1A 1.760(6) . ?
S1A C10A 1.862(6) . ?
C1A C2A 1.428(7) . ?
C1A C5A 1.439(8) . ?
C2A C3A 1.406(8) . ?
C2A C6A 1.502(8) . ?
C3A C4A 1.398(8) . ?
C3A C7A 1.518(8) . ?
C4A C5A 1.419(8) . ?
C4A C8A 1.499(8) . ?
C5A C9A 1.505(8) . ?
C10A C12A 1.505(10) . ?
C10A C13A 1.508(9) . ?
C10A C11A 1.515(9) . ?
Co1 S5 2.177(2) . ?
Co1 S2 2.177(2) . ?
Co1 S3 2.180(2) . ?
Co1 S4 2.193(2) . ?
Co1 S4 2.411(2) 2_556 ?
S2 C15 1.717(6) . ?
S3 C16 1.723(6) . ?
S4 C19 1.735(6) . ?
S4 Co1 2.411(2) 2_556 ?
S5 C20 1.713(6) . ?
N1 C14 1.138(8) . ?
N2 C17 1.137(8) . ?
N3 C18 1.141(7) . ?
N4 C21 1.136(8) . ?
C14 C15 1.444(9) . ?
C15 C16 1.345(7) . ?
C16 C17 1.424(9) . ?
C18 C19 1.432(9) . ?
C19 C20 1.342(8) . ?
C20 C21 1.434(9) . ?
