#------------------------------------------------------------------------------
#$Date: 2019-11-28 14:02:58 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/25/7702585.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_7702585
loop_
_publ_author_name
'McAdam, C. John'
'Blackie, Evan J.'
'Morgan, Joy L.'
'Mole, Sarah A.'
'Robinson, Brian H.'
'Simpson, Jim'
_publ_section_title
;
 Acetylides of cycloplatinated ferrocenylamines; synthesis and redox
 chemistry†
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2362
_journal_paper_doi               10.1039/b101776o
_journal_year                    2001
_chemical_formula_moiety         'C27 H31 Fe2 N O S Pt 1/2 H2O 1/2 H2O'
_chemical_formula_sum            'C27 H33 Fe2 N O2 Pt S'
_chemical_formula_weight         740.38
_chemical_name_systematic
; 
(μ₂-η⁵-dimethylaminomethylcyclopentadienyl)-(η⁵-cyclopentadienyl)-iron-
(ferrocenylethynyl-dimethylsulfoxide-platinum(II)) 2(1/2 water solvate)
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/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                 112.810(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.924(10)
_cell_length_b                   10.132(3)
_cell_length_c                   19.366(6)
_cell_measurement_reflns_used    33369
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.14
_cell_volume                     5412(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL 1994'
_computing_molecular_graphics
;

TITAN2000 (Hunter & Simpson 1999) & SHELXTLPC (Sheldrick 1990) 

;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector Bruker P4'
_diffrn_measurement_method       'ω 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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33369
_diffrn_reflns_theta_full        26.52
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    6.315
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.707632
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Bruker 1997'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.919
_refine_diff_density_min         -2.795
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    'AFIX in SHELXL-97'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0524P)²+53.7846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                4738
_reflns_number_total             5535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b101776o.txt
_cod_data_source_block           compound_5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        5413(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7702585
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Pt1 PtL 0.062396(7) 0.723519(19) 0.356736(11) 0.02422(8) Uani 1 1 d .
C16 C 0.0931(2) 0.5546(6) 0.3353(4) 0.0365(14) Uani 1 1 d .
C17 C 0.1134(2) 0.4622(6) 0.3228(4) 0.0391(15) Uani 1 1 d .
C18 C 0.1392(2) 0.3535(6) 0.3065(4) 0.0443(17) Uani 1 1 d .
C19 C 0.1829(3) 0.2935(7) 0.3574(5) 0.056(2) Uani 1 1 d .
H19 H 0.2002 0.3175 0.4083 0.067 Uiso 1 1 calc R
C20 C 0.1961(3) 0.1916(7) 0.3184(6) 0.062(3) Uani 1 1 d .
H20 H 0.2235 0.1356 0.3393 0.075 Uiso 1 1 calc R
C21 C 0.1619(3) 0.1867(7) 0.2434(6) 0.060(2) Uani 1 1 d .
H21 H 0.1622 0.1278 0.2054 0.072 Uiso 1 1 calc R
C22 C 0.1266(3) 0.2876(6) 0.2357(5) 0.053(2) Uani 1 1 d .
H22 H 0.0994 0.3075 0.1911 0.063 Uiso 1 1 calc R
Fe2 Fe 0.19481(3) 0.36751(8) 0.26779(6) 0.0364(2) Uani 1 1 d .
C23 C 0.2072(3) 0.5611(6) 0.2546(5) 0.0486(18) Uani 1 1 d .
H23 H 0.1891 0.6328 0.2622 0.058 Uiso 1 1 calc R
C24 C 0.2484(3) 0.5065(8) 0.3076(5) 0.061(2) Uani 1 1 d .
H24 H 0.2632 0.5361 0.3579 0.073 Uiso 1 1 calc R
C25 C 0.2652(3) 0.4031(8) 0.2780(6) 0.064(2) Uani 1 1 d .
H25 H 0.2930 0.3506 0.3039 0.077 Uiso 1 1 calc R
C26 C 0.2344(3) 0.3898(8) 0.2041(6) 0.067(3) Uani 1 1 d .
H26 H 0.2371 0.3258 0.1701 0.080 Uiso 1 1 calc R
C27 C 0.1967(3) 0.4907(10) 0.1868(5) 0.068(3) Uani 1 1 d .
H27 H 0.1708 0.5060 0.1400 0.081 Uiso 1 1 calc R
S1 S 0.03045(5) 0.60968(14) 0.42237(8) 0.0311(3) Uani 1 1 d .
O1 O -0.00151(15) 0.6709(4) 0.4555(2) 0.0349(9) Uani 1 1 d .
C14 C 0.0788(3) 0.5319(9) 0.4978(5) 0.062(2) Uani 1 1 d .
H14A H 0.0984 0.5994 0.5327 0.093 Uiso 1 1 calc R
H14B H 0.0992 0.4823 0.4777 0.093 Uiso 1 1 calc R
H14C H 0.0652 0.4715 0.5241 0.093 Uiso 1 1 calc R
C15 C -0.0015(3) 0.4716(6) 0.3699(5) 0.055(2) Uani 1 1 d .
H15A H -0.0125 0.4160 0.4015 0.082 Uiso 1 1 calc R
H15B H 0.0200 0.4204 0.3527 0.082 Uiso 1 1 calc R
H15C H -0.0295 0.5023 0.3265 0.082 Uiso 1 1 calc R
N1 N 0.09620(16) 0.8377(4) 0.2974(2) 0.0249(9) Uani 1 1 d .
C12 C 0.0903(2) 0.7804(6) 0.2235(3) 0.0349(13) Uani 1 1 d .
H12A H 0.1064 0.8371 0.1994 0.052 Uiso 1 1 calc R
H12B H 0.0557 0.7742 0.1917 0.052 Uiso 1 1 calc R
H12C H 0.1047 0.6921 0.2310 0.052 Uiso 1 1 calc R
C13 C 0.1491(2) 0.8402(6) 0.3459(3) 0.0352(13) Uani 1 1 d .
H13A H 0.1615 0.7496 0.3557 0.053 Uiso 1 1 calc R
H13B H 0.1540 0.8839 0.3935 0.053 Uiso 1 1 calc R
H13C H 0.1666 0.8888 0.3204 0.053 Uiso 1 1 calc R
C1 C 0.0765(2) 0.9767(5) 0.2841(3) 0.0283(11) Uani 1 1 d .
H1A H 0.1033 1.0397 0.2913 0.034 Uiso 1 1 calc R
H1B H 0.0526 0.9854 0.2320 0.034 Uiso 1 1 calc R
C2 C 0.0530(2) 1.0085(5) 0.3375(3) 0.0263(11) Uani 1 1 d .
C3 C 0.03888(18) 0.9027(5) 0.3743(3) 0.0242(10) Uani 1 1 d .
C4 C 0.0122(2) 0.9642(5) 0.4146(3) 0.0266(11) Uani 1 1 d .
H4 H -0.0012 0.9197 0.4454 0.032 Uiso 1 1 calc R
C5 C 0.0096(2) 1.1026(6) 0.4002(3) 0.0303(12) Uani 1 1 d .
H5 H -0.0063 1.1655 0.4192 0.036 Uiso 1 1 calc R
C6 C 0.0350(2) 1.1313(6) 0.3522(3) 0.0323(12) Uani 1 1 d .
H6 H 0.0390 1.2156 0.3339 0.039 Uiso 1 1 calc R
Fe1 Fe 0.08031(3) 1.04678(8) 0.45134(4) 0.02798(18) Uani 1 1 d .
C7 C 0.1549(2) 1.0648(7) 0.4950(4) 0.0424(15) Uani 1 1 d .
H7 H 0.1753 1.0570 0.4679 0.051 Uiso 1 1 calc R
C8 C 0.1406(2) 0.9604(7) 0.5309(4) 0.0436(15) Uani 1 1 d .
H8 H 0.1499 0.8704 0.5325 0.052 Uiso 1 1 calc R
C9 C 0.1096(2) 1.0148(7) 0.5644(3) 0.0429(15) Uani 1 1 d .
H9 H 0.0947 0.9670 0.5920 0.051 Uiso 1 1 calc R
C10 C 0.1049(2) 1.1515(7) 0.5494(3) 0.0437(16) Uani 1 1 d .
H10 H 0.0863 1.2117 0.5650 0.052 Uiso 1 1 calc R
C11 C 0.1330(3) 1.1837(7) 0.5067(4) 0.0465(16) Uani 1 1 d .
H11 H 0.1366 1.2690 0.4892 0.056 Uiso 1 1 calc R
O1S O 0.2793(4) 0.0309(14) 0.4692(5) 0.069(3) Uani 0.50 1 d P
O2S O 0.2500 0.7500 0.5000 0.100(4) Uani 1 2 d S
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'
Pt PtL -1.7033 8.3905 '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_publ_flag
C3 Pt1 C16 172.4(2) y
C3 Pt1 N1 82.72(18) y
C16 Pt1 N1 90.03(19) y
C3 Pt1 S1 96.68(14) y
C16 Pt1 S1 90.47(16) y
N1 Pt1 S1 177.34(13) y
C17 C16 Pt1 175.4(5) y
C16 C17 C18 177.7(6) y
C19 C18 C22 106.8(6) ?
C19 C18 C17 126.6(7) ?
C22 C18 C17 126.6(7) ?
C19 C18 Fe2 68.3(4) ?
C22 C18 Fe2 68.7(3) ?
C17 C18 Fe2 126.5(4) ?
C20 C19 C18 108.1(8) ?
C20 C19 Fe2 68.9(4) ?
C18 C19 Fe2 71.0(4) ?
C21 C20 C19 109.4(7) ?
C21 C20 Fe2 70.4(5) ?
C19 C20 Fe2 70.2(4) ?
C20 C21 C22 107.0(7) ?
C20 C21 Fe2 68.9(4) ?
C22 C21 Fe2 69.9(4) ?
C21 C22 C18 108.7(8) ?
C21 C22 Fe2 69.2(4) ?
C18 C22 Fe2 70.5(4) ?
C27 Fe2 C26 42.3(4) ?
C27 Fe2 C20 156.4(4) ?
C26 Fe2 C20 119.1(3) ?
C27 Fe2 C23 41.0(3) ?
C26 Fe2 C23 68.8(3) ?
C20 Fe2 C23 160.0(4) ?
C27 Fe2 C19 162.1(4) ?
C26 Fe2 C19 153.2(4) ?
C20 Fe2 C19 40.9(3) ?
C23 Fe2 C19 124.2(3) ?
C27 Fe2 C21 121.9(4) ?
C26 Fe2 C21 107.6(3) ?
C20 Fe2 C21 40.7(4) ?
C23 Fe2 C21 158.5(4) ?
C19 Fe2 C21 68.9(4) ?
C27 Fe2 C24 67.3(4) ?
C26 Fe2 C24 66.1(4) ?
C20 Fe2 C24 123.9(4) ?
C23 Fe2 C24 39.5(3) ?
C19 Fe2 C24 107.6(4) ?
C21 Fe2 C24 160.0(4) ?
C27 Fe2 C22 109.4(4) ?
C26 Fe2 C22 127.3(4) ?
C20 Fe2 C22 68.3(4) ?
C23 Fe2 C22 123.4(3) ?
C19 Fe2 C22 68.5(4) ?
C21 Fe2 C22 40.9(3) ?
C24 Fe2 C22 157.8(3) ?
C27 Fe2 C25 68.5(4) ?
C26 Fe2 C25 39.2(4) ?
C20 Fe2 C25 106.2(3) ?
C23 Fe2 C25 67.4(3) ?
C19 Fe2 C25 119.2(4) ?
C21 Fe2 C25 124.0(3) ?
C24 Fe2 C25 39.2(3) ?
C22 Fe2 C25 162.2(3) ?
C27 Fe2 C18 126.1(3) ?
C26 Fe2 C18 165.0(4) ?
C20 Fe2 C18 68.5(2) ?
C23 Fe2 C18 108.8(3) ?
C19 Fe2 C18 40.7(3) ?
C21 Fe2 C18 69.0(3) ?
C24 Fe2 C18 122.1(3) ?
C22 Fe2 C18 40.7(3) ?
C25 Fe2 C18 154.8(4) ?
C24 C23 C27 107.5(7) ?
C24 C23 Fe2 70.9(4) ?
C27 C23 Fe2 69.2(4) ?
C23 C24 C25 111.2(8) ?
C23 C24 Fe2 69.7(4) ?
C25 C24 Fe2 71.3(5) ?
C26 C25 C24 107.5(8) ?
C26 C25 Fe2 68.6(4) ?
C24 C25 Fe2 69.5(4) ?
C25 C26 C27 108.5(7) ?
C25 C26 Fe2 72.1(5) ?
C27 C26 Fe2 68.8(4) ?
C23 C27 C26 105.3(7) ?
C23 C27 Fe2 69.8(4) ?
C26 C27 Fe2 68.9(4) ?
O1 S1 C15 106.5(3) ?
O1 S1 C14 106.5(3) ?
C15 S1 C14 101.8(4) ?
O1 S1 Pt1 122.12(18) ?
C15 S1 Pt1 110.0(2) ?
C14 S1 Pt1 108.0(2) ?
C12 N1 C13 108.3(4) ?
C12 N1 C1 107.9(4) ?
C13 N1 C1 109.8(4) ?
C12 N1 Pt1 113.6(3) ?
C13 N1 Pt1 106.1(3) ?
C1 N1 Pt1 111.2(3) ?
C2 C1 N1 109.9(4) ?
C6 C2 C3 110.2(4) ?
C6 C2 C1 129.9(5) ?
C3 C2 C1 119.3(5) ?
C6 C2 Fe1 69.4(3) ?
C3 C2 Fe1 71.5(3) ?
C1 C2 Fe1 132.8(4) ?
C2 C3 C4 105.9(4) ?
C2 C3 Pt1 113.4(3) ?
C4 C3 Pt1 140.7(4) ?
C2 C3 Fe1 68.3(3) ?
C4 C3 Fe1 67.6(3) ?
Pt1 C3 Fe1 126.3(3) ?
C5 C4 C3 108.4(5) ?
C5 C4 Fe1 68.9(3) ?
C3 C4 Fe1 71.5(3) ?
C4 C5 C6 108.8(5) ?
C4 C5 Fe1 70.4(3) ?
C6 C5 Fe1 70.2(3) ?
C2 C6 C5 106.7(5) ?
C2 C6 Fe1 70.1(3) ?
C5 C6 Fe1 68.7(3) ?
C5 Fe1 C9 119.8(2) ?
C5 Fe1 C10 103.8(3) ?
C9 Fe1 C10 40.4(3) ?
C5 Fe1 C6 41.2(2) ?
C9 Fe1 C6 156.7(3) ?
C10 Fe1 C6 121.3(3) ?
C5 Fe1 C8 157.6(3) ?
C9 Fe1 C8 40.9(3) ?
C10 Fe1 C8 68.3(3) ?
C6 Fe1 C8 160.7(2) ?
C5 Fe1 C4 40.7(2) ?
C9 Fe1 C4 105.1(2) ?
C10 Fe1 C4 118.9(2) ?
C6 Fe1 C4 69.0(2) ?
C8 Fe1 C4 123.2(3) ?
C5 Fe1 C11 120.5(3) ?
C9 Fe1 C11 68.0(3) ?
C10 Fe1 C11 40.7(3) ?
C6 Fe1 C11 107.4(3) ?
C8 Fe1 C11 68.0(3) ?
C4 Fe1 C11 155.3(2) ?
C5 Fe1 C7 158.2(3) ?
C9 Fe1 C7 68.3(3) ?
C10 Fe1 C7 68.4(3) ?
C6 Fe1 C7 124.2(3) ?
C8 Fe1 C7 40.3(3) ?
C4 Fe1 C7 161.0(3) ?
C11 Fe1 C7 40.6(3) ?
C5 Fe1 C2 68.1(2) ?
C9 Fe1 C2 160.0(3) ?
C10 Fe1 C2 159.6(3) ?
C6 Fe1 C2 40.5(2) ?
C8 Fe1 C2 126.0(2) ?
C4 Fe1 C2 68.1(2) ?
C11 Fe1 C2 125.9(3) ?
C7 Fe1 C2 111.7(2) ?
C5 Fe1 C3 68.5(2) ?
C9 Fe1 C3 122.5(3) ?
C10 Fe1 C3 156.2(2) ?
C6 Fe1 C3 68.6(2) ?
C8 Fe1 C3 109.8(2) ?
C4 Fe1 C3 40.83(19) ?
C11 Fe1 C3 162.5(2) ?
C7 Fe1 C3 126.5(2) ?
C2 Fe1 C3 40.2(2) ?
C8 C7 C11 107.8(6) ?
C8 C7 Fe1 69.6(4) ?
C11 C7 Fe1 69.6(4) ?
C7 C8 C9 107.8(6) ?
C7 C8 Fe1 70.1(4) ?
C9 C8 Fe1 69.0(4) ?
C10 C9 C8 108.4(6) ?
C10 C9 Fe1 69.9(4) ?
C8 C9 Fe1 70.1(3) ?
C9 C10 C11 108.0(6) ?
C9 C10 Fe1 69.7(4) ?
C11 C10 Fe1 70.2(4) ?
C10 C11 C7 108.0(6) ?
C10 C11 Fe1 69.1(4) ?
C7 C11 Fe1 69.9(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 C3 2.023(5) y
Pt1 C16 2.059(6) y
Pt1 N1 2.141(4) y
Pt1 S1 2.1912(14) y
C16 C17 1.191(8) y
C17 C18 1.447(8) y
C18 C19 1.434(11) ?
C18 C22 1.439(11) ?
C18 Fe2 2.080(6) ?
C19 C20 1.421(11) ?
C19 Fe2 2.044(7) ?
C20 C21 1.417(13) ?
C20 Fe2 2.027(7) ?
C21 C22 1.435(10) ?
C21 Fe2 2.047(7) ?
C22 Fe2 2.056(7) ?
Fe2 C27 2.023(8) ?
Fe2 C26 2.025(7) ?
Fe2 C23 2.031(7) ?
Fe2 C24 2.046(7) ?
Fe2 C25 2.070(7) ?
C23 C24 1.377(11) ?
C23 C27 1.420(12) ?
C24 C25 1.379(12) ?
C25 C26 1.376(13) ?
C26 C27 1.460(13) ?
S1 O1 1.479(4) ?
S1 C15 1.774(7) ?
S1 C14 1.791(7) ?
N1 C12 1.489(7) ?
N1 C13 1.496(7) ?
N1 C1 1.510(7) y
C1 C2 1.495(7) y
C2 C6 1.428(8) ?
C2 C3 1.438(7) y
C2 Fe1 2.069(5) ?
C3 C4 1.455(7) ?
C3 Fe1 2.111(5) ?
C4 C5 1.426(8) ?
C4 Fe1 2.058(6) ?
C5 C6 1.441(8) ?
C5 Fe1 2.039(6) ?
C6 Fe1 2.059(6) ?
Fe1 C9 2.044(6) ?
Fe1 C10 2.047(6) ?
Fe1 C8 2.059(6) ?
Fe1 C11 2.062(7) ?
Fe1 C7 2.065(6) ?
C7 C8 1.421(10) ?
C7 C11 1.431(10) ?
C8 C9 1.432(9) ?
C9 C10 1.411(10) ?
C10 C11 1.428(9) ?
