#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/32/7203299.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_7203299
loop_
_publ_author_name
'Keigo Furuta'
'Hiroki Akutsu'
'Jun-ichi Yamada'
'Shin'ichi Nakatsuji'
'Scott S. Turner'
_publ_section_title
;
 The first organic molecule-based metal containing ferrocene
;
_journal_issue                   16
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1504
_journal_paper_doi               10.1039/b601614f
_journal_volume                  16
_journal_year                    2006
_chemical_formula_moiety
'0.5(C14 H14 Fe N2 O8 S2), 2(C10 H8 S8), (H2 O)'
_chemical_formula_sum            'C27 H25 Fe0.5 N O5 S17'
_chemical_formula_weight         1016.54
_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
_audit_creation_date             04-11-04
_audit_creation_method           CRYSTALS_ver_12.39
_cell_angle_alpha                98.337(4)
_cell_angle_beta                 99.0796(11)
_cell_angle_gamma                103.5486(8)
_cell_formula_units_Z            2
_cell_length_a                   9.0105(13)
_cell_length_b                   11.5303(10)
_cell_length_c                   19.219(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    294
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1882.1(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'MSC/AFC Diffractometer Control'
_computing_molecular_graphics
'teXsan for Windows ver 1.06 (MSC, 1997-1999)'
_computing_publication_material
'teXsan for Windows ver 1.06 (MSC, 1997-1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Quantum CCD on Rigaku AFC-7R'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16757
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.093
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_T_max  1.0163
_exptl_absorpt_correction_T_min  0.6878
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
HIGASHI, T. (1995). Abscor - Empirical Absorption Correction,
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_description       plate
_exptl_crystal_F_000             1038
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.2661
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         5593
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.000323
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
14.1 -6.65 7.68 4.64
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0430
_refine_ls_wR_factor_gt          0.0403
_refine_ls_wR_factor_ref         0.0403
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                5593
_reflns_number_total             7704
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          3.949(5)
_oxford_structure_analysis_title ETfdnmplate
_cod_data_source_file            b601614f.txt
_cod_data_source_block           CRYSTALS_1cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C27 H25 Fe0.50 N1 O5 S17'
_cod_database_code               7203299
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Fe1 Fe 0.5000 0.5000 0.5000 0.0301 1.0000 Uani S . . . . .
S1 S 0.15919(11) 0.21873(8) -0.25178(5) 0.0480 1.0000 Uani . . . . . .
S2 S -0.11270(11) -0.05637(7) -0.25179(5) 0.0467 1.0000 Uani . . . . . .
S3 S 0.13232(11) 0.27859(8) -0.10128(4) 0.0451 1.0000 Uani . . . . . .
S4 S -0.09775(10) 0.05263(7) -0.10113(4) 0.0429 1.0000 Uani . . . . . .
S5 S 0.08495(10) 0.39095(7) 0.05535(4) 0.0426 1.0000 Uani . . . . . .
S6 S -0.13002(11) 0.15760(7) 0.05854(4) 0.0436 1.0000 Uani . . . . . .
S7 S 0.04380(12) 0.51624(8) 0.19245(5) 0.0536 1.0000 Uani . . . . . .
S8 S -0.19771(11) 0.24318(8) 0.20038(5) 0.0456 1.0000 Uani . . . . . .
S9 S 0.69478(10) 0.21707(8) -0.29609(4) 0.0438 1.0000 Uani . . . . . .
S10 S 0.43801(11) -0.06223(8) -0.29550(5) 0.0489 1.0000 Uani . . . . . .
S11 S 0.66055(10) 0.27869(7) -0.14526(4) 0.0424 1.0000 Uani . . . . . .
S12 S 0.44278(10) 0.04556(7) -0.14647(4) 0.0428 1.0000 Uani . . . . . .
S13 S 0.61617(10) 0.38329(7) 0.01210(4) 0.0417 1.0000 Uani . . . . . .
S14 S 0.41031(11) 0.14719(7) 0.01674(4) 0.0441 1.0000 Uani . . . . . .
S15 S 0.58889(12) 0.50626(7) 0.15188(5) 0.0526 1.0000 Uani . . . . . .
S16 S 0.34489(12) 0.22403(8) 0.15887(5) 0.0550 1.0000 Uani . . . . . .
S17 S 1.07341(10) 0.74122(7) 0.51354(4) 0.0392 1.0000 Uani . . . . . .
O1 O 0.9703(4) 0.8160(3) 0.52936(16) 0.0719 1.0000 Uani . . . . . .
O2 O 1.0774(3) 0.6534(2) 0.56049(13) 0.0492 1.0000 Uani . . . . . .
O3 O 1.2274(3) 0.8097(2) 0.50865(17) 0.0670 1.0000 Uani . . . . . .
O4 O 0.7011(3) 0.6849(2) 0.37321(14) 0.0496 1.0000 Uani . . . . . .
O5 O 0.7431(4) 0.9465(3) 0.5176(2) 0.0879 1.0000 Uani . . . . . .
N1 N 0.8476(3) 0.5695(2) 0.41980(14) 0.0349 1.0000 Uani . . . . . .
C1 C 0.0639(5) 0.0930(3) -0.3248(2) 0.0607 1.0000 Uani . . . . . .
C2 C 0.0320(5) -0.0286(4) -0.3062(2) 0.0597 1.0000 Uani . . . . . .
C3 C 0.0706(4) 0.1727(3) -0.18186(16) 0.0381 1.0000 Uani . . . . . .
C4 C -0.0341(4) 0.0676(3) -0.18153(16) 0.0354 1.0000 Uani . . . . . .
C5 C 0.0047(4) 0.1972(3) -0.05611(15) 0.0356 1.0000 Uani . . . . . .
C6 C -0.0126(4) 0.2432(3) 0.01041(17) 0.0392 1.0000 Uani . . . . . .
C7 C -0.0078(4) 0.3834(3) 0.12843(16) 0.0355 1.0000 Uani . . . . . .
C8 C -0.1061(4) 0.2758(3) 0.12988(16) 0.0346 1.0000 Uani . . . . . .
C9 C -0.0080(6) 0.4663(4) 0.2711(2) 0.0782 1.0000 Uani . . . . . .
C10 C -0.0449(6) 0.3375(4) 0.2718(2) 0.0713 1.0000 Uani . . . . . .
C11 C 0.5495(4) 0.1193(3) -0.37056(18) 0.0474 1.0000 Uani . . . . . .
C12 C 0.5266(4) -0.0129(3) -0.36825(19) 0.0478 1.0000 Uani . . . . . .
C13 C 0.6125(4) 0.1716(3) -0.22478(16) 0.0342 1.0000 Uani . . . . . .
C14 C 0.5136(4) 0.0630(3) -0.22516(15) 0.0345 1.0000 Uani . . . . . .
C15 C 0.5407(4) 0.1910(3) -0.09944(17) 0.0364 1.0000 Uani . . . . . .
C16 C 0.5233(4) 0.2348(3) -0.03181(16) 0.0376 1.0000 Uani . . . . . .
C17 C 0.5333(4) 0.3730(3) 0.08785(16) 0.0360 1.0000 Uani . . . . . .
C18 C 0.4390(4) 0.2643(3) 0.08986(16) 0.0378 1.0000 Uani . . . . . .
C19 C 0.4641(5) 0.4701(3) 0.21445(19) 0.0528 1.0000 Uani . . . . . .
C20 C 0.4470(4) 0.3470(3) 0.23208(18) 0.0486 1.0000 Uani . . . . . .
C21 C 0.9948(4) 0.6534(3) 0.42530(17) 0.0398 1.0000 Uani . . . . . .
C22 C 0.7104(3) 0.5942(3) 0.39774(15) 0.0328 1.0000 Uani . . . . . .
C23 C 0.5680(4) 0.5031(3) 0.40424(15) 0.0333 1.0000 Uani . . . . . .
C24 C 0.4179(4) 0.5255(3) 0.39931(16) 0.0396 1.0000 Uani . . . . . .
C25 C 0.3160(4) 0.4235(3) 0.41533(18) 0.0444 1.0000 Uani . . . . . .
C26 C 0.3997(4) 0.3381(3) 0.42905(17) 0.0432 1.0000 Uani . . . . . .
C27 C 0.5559(4) 0.3862(3) 0.42298(17) 0.0395 1.0000 Uani . . . . . .
H1 H -0.0355 0.1073 -0.3458 0.0507 1.0000 Uiso . . . . . .
H2 H 0.1247 0.0955 -0.3613 0.0507 1.0000 Uiso . . . . . .
H3 H 0.1254 -0.0389 -0.2795 0.0507 1.0000 Uiso . . . . . .
H4 H -0.0030 -0.0905 -0.3483 0.0507 1.0000 Uiso . . . . . .
H5 H 0.0852 0.5059 0.3099 0.0507 1.0000 Uiso . . . . . .
H6 H -0.0891 0.4971 0.2821 0.0507 1.0000 Uiso . . . . . .
H7 H -0.0730 0.3236 0.3167 0.0507 1.0000 Uiso . . . . . .
H8 H 0.0480 0.3079 0.2694 0.0507 1.0000 Uiso . . . . . .
H9 H 0.4532 0.1423 -0.3705 0.0507 1.0000 Uiso . . . . . .
H10 H 0.5821 0.1371 -0.4148 0.0507 1.0000 Uiso . . . . . .
H11 H 0.6240 -0.0329 -0.3649 0.0507 1.0000 Uiso . . . . . .
H12 H 0.4595 -0.0613 -0.4128 0.0507 1.0000 Uiso . . . . . .
H13 H 0.5052 0.5300 0.2574 0.0507 1.0000 Uiso . . . . . .
H14 H 0.3635 0.4780 0.1942 0.0507 1.0000 Uiso . . . . . .
H15 H 0.3914 0.3403 0.2706 0.0507 1.0000 Uiso . . . . . .
H16 H 0.5480 0.3359 0.2478 0.0507 1.0000 Uiso . . . . . .
H17 H 1.0642 0.6133 0.4138 0.0507 1.0000 Uiso . . . . . .
H18 H 0.9791 0.7010 0.3917 0.0507 1.0000 Uiso . . . . . .
H19 H 0.8446 0.5005 0.4303 0.0507 1.0000 Uiso . . . . . .
H20 H 0.3933 0.5967 0.3919 0.0507 1.0000 Uiso . . . . . .
H21 H 0.2201 0.4162 0.4194 0.0507 1.0000 Uiso . . . . . .
H22 H 0.3597 0.2609 0.4408 0.0507 1.0000 Uiso . . . . . .
H23 H 0.6367 0.3468 0.4313 0.0507 1.0000 Uiso . . . . . .
H24 H 0.8349 0.9176 0.5186 0.0507 1.0000 Uiso . . . . . .
H25 H 0.7618 1.0236 0.5020 0.0507 1.0000 Uiso . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C26 2_666 Fe1 . C25 2_666 39.89(14) yes
C26 2_666 Fe1 . C24 2_666 67.78(14) yes
C25 2_666 Fe1 . C24 2_666 40.44(13) yes
C26 2_666 Fe1 . C27 2_666 40.46(13) yes
C25 2_666 Fe1 . C27 2_666 68.00(13) yes
C24 2_666 Fe1 . C27 2_666 68.63(13) yes
C26 2_666 Fe1 . C23 2_666 68.38(12) yes
C25 2_666 Fe1 . C23 2_666 68.41(12) yes
C24 2_666 Fe1 . C23 2_666 40.93(12) yes
C27 2_666 Fe1 . C23 2_666 41.13(13) yes
C26 2_666 Fe1 . C23 . 111.62(12) yes
C25 2_666 Fe1 . C23 . 111.59(12) yes
C24 2_666 Fe1 . C23 . 139.07(12) yes
C27 2_666 Fe1 . C23 . 138.87(13) yes
C23 2_666 Fe1 . C23 . 179.994 yes
C26 2_666 Fe1 . C24 . 112.22(14) yes
C25 2_666 Fe1 . C24 . 139.56(13) yes
C24 2_666 Fe1 . C24 . 179.994 yes
C27 2_666 Fe1 . C24 . 111.37(13) yes
C23 2_666 Fe1 . C24 . 139.07(12) yes
C26 2_666 Fe1 . C25 . 140.11(14) yes
C25 2_666 Fe1 . C25 . 179.994 yes
C24 2_666 Fe1 . C25 . 139.56(13) yes
C27 2_666 Fe1 . C25 . 112.00(13) yes
C23 2_666 Fe1 . C25 . 111.59(12) yes
C26 2_666 Fe1 . C26 . 179.994 yes
C25 2_666 Fe1 . C26 . 140.11(14) yes
C24 2_666 Fe1 . C26 . 112.22(14) yes
C27 2_666 Fe1 . C26 . 139.54(13) yes
C23 2_666 Fe1 . C26 . 111.62(12) yes
C26 2_666 Fe1 . C27 . 139.54(13) yes
C25 2_666 Fe1 . C27 . 112.00(13) yes
C24 2_666 Fe1 . C27 . 111.37(13) yes
C27 2_666 Fe1 . C27 . 179.994 yes
C23 2_666 Fe1 . C27 . 138.87(13) yes
C23 . Fe1 . C24 . 40.93(12) yes
C23 . Fe1 . C25 . 68.41(12) yes
C24 . Fe1 . C25 . 40.44(13) yes
C23 . Fe1 . C26 . 68.38(12) yes
C24 . Fe1 . C26 . 67.78(14) yes
C25 . Fe1 . C26 . 39.89(14) yes
C23 . Fe1 . C27 . 41.13(13) yes
C24 . Fe1 . C27 . 68.63(13) yes
C25 . Fe1 . C27 . 68.00(13) yes
C26 . Fe1 . C27 . 40.46(13) yes
C1 . S1 . C3 . 101.49(16) yes
C2 . S2 . C4 . 99.71(16) yes
C3 . S3 . C5 . 95.15(14) yes
C4 . S4 . C5 . 95.37(14) yes
C6 . S5 . C7 . 94.98(14) yes
C6 . S6 . C8 . 95.57(15) yes
C7 . S7 . C9 . 103.77(17) yes
C8 . S8 . C10 . 97.22(18) yes
C11 . S9 . C13 . 99.57(15) yes
C12 . S10 . C14 . 103.22(15) yes
C13 . S11 . C15 . 95.92(14) yes
C14 . S12 . C15 . 95.62(14) yes
C16 . S13 . C17 . 95.37(14) yes
C16 . S14 . C18 . 95.26(14) yes
C17 . S15 . C19 . 102.17(16) yes
C18 . S16 . C20 . 101.52(15) yes
O1 . S17 . O2 . 112.32(18) yes
O1 . S17 . O3 . 113.88(18) yes
O2 . S17 . O3 . 113.05(17) yes
O1 . S17 . C21 . 107.26(16) yes
O2 . S17 . C21 . 105.56(15) yes
O3 . S17 . C21 . 103.86(16) yes
H24 . O5 . H25 . 108.944 no
C21 . N1 . C22 . 123.1(3) yes
C21 . N1 . H19 . 119.297 no
C22 . N1 . H19 . 117.571 no
S1 . C1 . C2 . 116.2(3) yes
S1 . C1 . H1 . 107.088 no
C2 . C1 . H1 . 108.486 no
S1 . C1 . H2 . 108.602 no
C2 . C1 . H2 . 109.653 no
H1 . C1 . H2 . 106.381 no
C1 . C2 . S2 . 114.5(3) yes
C1 . C2 . H3 . 109.189 no
S2 . C2 . H3 . 106.483 no
C1 . C2 . H4 . 111.050 no
S2 . C2 . H4 . 106.640 no
H3 . C2 . H4 . 108.701 no
S1 . C3 . S3 . 113.95(18) yes
S1 . C3 . C4 . 129.2(2) yes
S3 . C3 . C4 . 116.8(2) yes
S4 . C4 . S2 . 115.65(18) yes
S4 . C4 . C3 . 116.7(2) yes
S2 . C4 . C3 . 127.7(2) yes
S3 . C5 . S4 . 115.38(17) yes
S3 . C5 . C6 . 122.4(2) yes
S4 . C5 . C6 . 122.2(2) yes
S5 . C6 . S6 . 114.78(18) yes
S5 . C6 . C5 . 122.8(2) yes
S6 . C6 . C5 . 122.4(2) yes
S5 . C7 . S7 . 114.93(17) yes
S5 . C7 . C8 . 117.2(2) yes
S7 . C7 . C8 . 127.8(2) yes
S8 . C8 . S6 . 117.46(17) yes
S8 . C8 . C7 . 125.3(2) yes
S6 . C8 . C7 . 117.0(2) yes
S7 . C9 . C10 . 118.5(3) yes
S7 . C9 . H5 . 104.783 no
C10 . C9 . H5 . 107.025 no
S7 . C9 . H6 . 108.591 no
C10 . C9 . H6 . 109.679 no
H5 . C9 . H6 . 107.661 no
S8 . C10 . C9 . 115.7(3) yes
S8 . C10 . H7 . 108.232 no
C9 . C10 . H7 . 109.573 no
S8 . C10 . H8 . 107.136 no
C9 . C10 . H8 . 109.705 no
H7 . C10 . H8 . 106.072 no
S9 . C11 . C12 . 112.9(2) yes
S9 . C11 . H9 . 108.216 no
C12 . C11 . H9 . 110.979 no
S9 . C11 . H10 . 107.657 no
C12 . C11 . H10 . 110.655 no
H9 . C11 . H10 . 106.113 no
C11 . C12 . S10 . 115.0(2) yes
C11 . C12 . H11 . 109.923 no
S10 . C12 . H11 . 108.207 no
C11 . C12 . H12 . 109.378 no
S10 . C12 . H12 . 106.950 no
H11 . C12 . H12 . 107.110 no
S9 . C13 . S11 . 116.32(17) yes
S9 . C13 . C14 . 126.9(2) yes
S11 . C13 . C14 . 116.8(2) yes
S12 . C14 . S10 . 114.38(17) yes
S12 . C14 . C13 . 116.7(2) yes
S10 . C14 . C13 . 128.8(2) yes
S12 . C15 . S11 . 114.88(17) yes
S12 . C15 . C16 . 123.1(2) yes
S11 . C15 . C16 . 122.1(2) yes
S13 . C16 . S14 . 115.11(17) yes
S13 . C16 . C15 . 121.9(2) yes
S14 . C16 . C15 . 123.0(2) yes
S13 . C17 . S15 . 114.24(17) yes
S13 . C17 . C18 . 116.8(2) yes
S15 . C17 . C18 . 128.9(2) yes
S16 . C18 . S14 . 114.97(17) yes
S16 . C18 . C17 . 127.7(2) yes
S14 . C18 . C17 . 117.3(2) yes
S15 . C19 . C20 . 115.3(3) yes
S15 . C19 . H13 . 107.313 no
C20 . C19 . H13 . 109.523 no
S15 . C19 . H14 . 107.235 no
C20 . C19 . H14 . 109.088 no
H13 . C19 . H14 . 108.156 no
C19 . C20 . S16 . 114.7(3) yes
C19 . C20 . H15 . 109.269 no
S16 . C20 . H15 . 107.561 no
C19 . C20 . H16 . 109.321 no
S16 . C20 . H16 . 107.736 no
H15 . C20 . H16 . 108.096 no
S17 . C21 . N1 . 113.2(2) yes
S17 . C21 . H17 . 106.967 no
N1 . C21 . H17 . 109.860 no
S17 . C21 . H18 . 112.429 no
N1 . C21 . H18 . 105.756 no
H17 . C21 . H18 . 108.563 no
N1 . C22 . O4 . 122.9(3) yes
N1 . C22 . C23 . 116.0(3) yes
O4 . C22 . C23 . 121.1(3) yes
C22 . C23 . Fe1 . 120.9(2) yes
C22 . C23 . C24 . 123.8(3) yes
Fe1 . C23 . C24 . 70.13(17) yes
C22 . C23 . C27 . 128.4(3) yes
Fe1 . C23 . C27 . 69.61(17) yes
C24 . C23 . C27 . 107.5(3) yes
C23 . C24 . Fe1 . 68.94(17) yes
C23 . C24 . C25 . 107.8(3) yes
Fe1 . C24 . C25 . 70.05(18) yes
C23 . C24 . H20 . 126.418 no
Fe1 . C24 . H20 . 121.625 no
C25 . C24 . H20 . 125.529 no
C24 . C25 . Fe1 . 69.51(18) yes
C24 . C25 . C26 . 108.5(3) yes
Fe1 . C25 . C26 . 70.26(18) yes
C24 . C25 . H21 . 126.612 no
Fe1 . C25 . H21 . 122.595 no
C26 . C25 . H21 . 124.692 no
C25 . C26 . Fe1 . 69.85(19) yes
C25 . C26 . C27 . 108.4(3) yes
Fe1 . C26 . C27 . 68.87(17) yes
C25 . C26 . H22 . 126.359 no
Fe1 . C26 . H22 . 126.747 no
C27 . C26 . H22 . 125.223 no
C23 . C27 . C26 . 107.8(3) yes
C23 . C27 . Fe1 . 69.26(17) yes
C26 . C27 . Fe1 . 70.66(18) yes
C23 . C27 . H23 . 127.482 no
C26 . C27 . H23 . 124.698 no
Fe1 . C27 . H23 . 124.470 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 . C26 2_666 2.060(3) yes
Fe1 . C25 2_666 2.055(3) yes
Fe1 . C24 2_666 2.048(3) yes
Fe1 . C27 2_666 2.037(3) yes
Fe1 . C23 2_666 2.032(3) yes
Fe1 . C23 . 2.032(3) yes
Fe1 . C24 . 2.048(3) yes
Fe1 . C25 . 2.055(3) yes
Fe1 . C26 . 2.060(3) yes
Fe1 . C27 . 2.037(3) yes
S1 . C1 . 1.804(4) yes
S1 . C3 . 1.753(3) yes
S2 . C2 . 1.797(4) yes
S2 . C4 . 1.741(3) yes
S3 . C3 . 1.750(3) yes
S3 . C5 . 1.733(3) yes
S4 . C4 . 1.748(3) yes
S4 . C5 . 1.729(3) yes
S5 . C6 . 1.747(3) yes
S5 . C7 . 1.746(3) yes
S6 . C6 . 1.742(3) yes
S6 . C8 . 1.735(3) yes
S7 . C7 . 1.737(3) yes
S7 . C9 . 1.784(4) yes
S8 . C8 . 1.736(3) yes
S8 . C10 . 1.798(4) yes
S9 . C11 . 1.812(3) yes
S9 . C13 . 1.746(3) yes
S10 . C12 . 1.813(4) yes
S10 . C14 . 1.749(3) yes
S11 . C13 . 1.744(3) yes
S11 . C15 . 1.735(3) yes
S12 . C14 . 1.751(3) yes
S12 . C15 . 1.739(3) yes
S13 . C16 . 1.741(3) yes
S13 . C17 . 1.744(3) yes
S14 . C16 . 1.738(3) yes
S14 . C18 . 1.742(3) yes
S15 . C17 . 1.738(3) yes
S15 . C19 . 1.799(4) yes
S16 . C18 . 1.744(3) yes
S16 . C20 . 1.800(3) yes
S17 . O1 . 1.444(3) yes
S17 . O2 . 1.454(3) yes
S17 . O3 . 1.452(3) yes
S17 . C21 . 1.786(3) yes
O4 . C22 . 1.222(4) yes
O5 . H24 . 0.960 no
O5 . H25 . 0.965 no
N1 . C21 . 1.426(4) yes
N1 . C22 . 1.351(4) yes
N1 . H19 . 0.844 no
C1 . C2 . 1.472(6) yes
C1 . H1 . 0.983 no
C1 . H2 . 0.954 no
C2 . H3 . 0.955 no
C2 . H4 . 0.953 no
C3 . C4 . 1.352(4) yes
C5 . C6 . 1.358(4) yes
C7 . C8 . 1.352(4) yes
C9 . C10 . 1.446(6) yes
C9 . H5 . 0.997 no
C9 . H6 . 0.924 no
C10 . H7 . 0.961 no
C10 . H8 . 0.980 no
C11 . C12 . 1.497(5) yes
C11 . H9 . 0.965 no
C11 . H10 . 0.976 no
C12 . H11 . 0.953 no
C12 . H12 . 0.975 no
C13 . C14 . 1.355(4) yes
C15 . C16 . 1.371(4) yes
C17 . C18 . 1.349(4) yes
C19 . C20 . 1.485(5) yes
C19 . H13 . 0.956 no
C19 . H14 . 0.960 no
C20 . H15 . 0.960 no
C20 . H16 . 0.956 no
C21 . H17 . 0.897 no
C21 . H18 . 0.920 no
C22 . C23 . 1.490(4) yes
C23 . C24 . 1.426(4) yes
C23 . C27 . 1.429(4) yes
C24 . C25 . 1.418(5) yes
C24 . H20 . 0.923 no
C25 . C26 . 1.404(5) yes
C25 . H21 . 0.865 no
C26 . C27 . 1.417(4) yes
C26 . H22 . 0.951 no
C27 . H23 . 0.950 no
