#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:54:31 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180362 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/31/7203159.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_7203159
loop_
_publ_author_name
'Simonov, S. V.'
'Zorina, L. V.'
'Khasanov, S. S.'
'Shibaeva, R. P.'
'Shevyakova, I. Yu.'
'Buravov, L. I.'
'Yagubskii, E. B.'
'Canadell, E.'
_publ_section_title
;
 Molecular conductors with the common and robust building block
 (BEDT-TTF)2NP (NP = [FeNO(CN)5]2--) but different band filling
;
_journal_issue                   8
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              787
_journal_paper_doi               10.1039/b514912f
_journal_volume                  16
_journal_year                    2006
_chemical_compound_source        'synthesised by authors, see text'
_chemical_formula_iupac          '3(C10 H8 S8), C5 Fe N6 O, C2 H6 O2'
_chemical_formula_moiety         '3(C10 H8 S8), C5 Fe N6 O, C2 H6 O2'
_chemical_formula_sum            'C37 H30 Fe N6 O3 S24'
_chemical_formula_weight         1431.96
_chemical_name_systematic
;
tris(bis(ethylenedithio)tetrathiafulvalene)(pentacyano-(nitroso)-iron)
ethylene glycole solvate
;
_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
_cell_angle_alpha                98.894(10)
_cell_angle_beta                 93.169(10)
_cell_angle_gamma                100.273(10)
_cell_formula_units_Z            2
_cell_length_a                   19.481(3)
_cell_length_b                   8.6405(10)
_cell_length_c                   16.441(2)
_cell_measurement_reflns_used    5872
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      31.557
_cell_measurement_theta_min      2.382
_cell_volume                     2680.5(6)
_computing_cell_refinement       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_collection       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_reduction
;
Apex2 V.1.27 (Bruker, 2005), WINGX (Farrugia, 1999)
;
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.752
_diffrn_measurement_device_type  'Bruker X8Apex CCD detector'
_diffrn_measurement_method       'combined ω- and φ-scans'
_diffrn_radiation_monochromator  OSMIC
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27538
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         32.71
_diffrn_reflns_theta_min         1.26
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.9691
_exptl_absorpt_correction_T_min  0.6664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
based on intensities of measured equivalent reflections, SADABS
(Sheldrick, 1996)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.581
_refine_diff_density_min         -0.557
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         14818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0750P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                8731
_reflns_number_total             14818
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b514912f.txt
_cod_data_source_block           (2)
_cod_database_code               7203159
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_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
S1 S -0.13376(3) 0.40256(8) 0.35903(4) 0.03700(16) Uani 1 1 d . . .
S2 S 0.01276(3) 0.37284(7) 0.36956(4) 0.03274(15) Uani 1 1 d . . .
S3 S -0.15458(3) 0.25281(8) 0.52692(4) 0.03426(15) Uani 1 1 d . . .
S4 S -0.00923(3) 0.20948(8) 0.53203(4) 0.03369(15) Uani 1 1 d . . .
S5 S -0.13117(4) 0.53793(10) 0.20648(4) 0.0475(2) Uani 1 1 d . . .
S6 S 0.04563(3) 0.50745(8) 0.21933(4) 0.03980(17) Uani 1 1 d . . .
S7 S -0.19033(4) 0.09835(9) 0.66937(4) 0.04572(19) Uani 1 1 d . . .
S8 S -0.01385(3) 0.05255(8) 0.67848(4) 0.03622(16) Uani 1 1 d . . .
C1 C -0.06637(12) 0.3447(3) 0.41238(14) 0.0292(5) Uani 1 1 d . . .
C2 C -0.07578(12) 0.2773(3) 0.48294(14) 0.0274(5) Uani 1 1 d . . .
C3 C -0.08465(12) 0.4696(3) 0.28199(14) 0.0306(5) Uani 1 1 d . . .
C4 C -0.01574(12) 0.4569(3) 0.28809(14) 0.0285(5) Uani 1 1 d . . .
C5 C -0.12634(12) 0.1566(3) 0.60509(14) 0.0287(5) Uani 1 1 d . A .
C6 C -0.05865(12) 0.1384(3) 0.60851(13) 0.0271(5) Uani 1 1 d . A .
C7 C -0.06619(13) 0.5877(3) 0.13575(17) 0.0423(7) Uani 1 1 d . . .
H7A H -0.0900 0.5820 0.0816 0.051 Uiso 1 1 calc R . .
H7B H -0.0423 0.6972 0.1540 0.051 Uiso 1 1 calc R . .
C8 C -0.01223(13) 0.4829(3) 0.12742(15) 0.0388(6) Uani 1 1 d . . .
H8A H 0.0153 0.5068 0.0820 0.047 Uiso 1 1 calc R . .
H8B H -0.0359 0.3723 0.1140 0.047 Uiso 1 1 calc R . .
C9 C -0.1376(2) 0.0628(5) 0.7557(3) 0.0366(10) Uani 0.80 1 d P A 1
H9A H -0.1126 0.1644 0.7860 0.044 Uiso 0.80 1 calc PR A 1
H9B H -0.1681 0.0125 0.7927 0.044 Uiso 0.80 1 calc PR A 1
C10 C -0.0849(2) -0.0423(5) 0.7301(3) 0.0352(10) Uani 0.80 1 d P A 1
H10A H -0.1093 -0.1378 0.6938 0.042 Uiso 0.80 1 calc PR A 1
H10B H -0.0656 -0.0749 0.7790 0.042 Uiso 0.80 1 calc PR A 1
C9B C -0.1505(11) -0.019(2) 0.7294(14) 0.056(6) Uani 0.20 1 d P A 2
H9C H -0.1772 -0.0303 0.7769 0.068 Uiso 0.20 1 calc PR A 2
H9D H -0.1549 -0.1242 0.6968 0.068 Uiso 0.20 1 calc PR A 2
C10B C -0.0773(9) 0.037(2) 0.7595(10) 0.038(4) Uani 0.20 1 d P A 2
H10C H -0.0641 -0.0353 0.7947 0.045 Uiso 0.20 1 calc PR A 2
H10D H -0.0726 0.1409 0.7936 0.045 Uiso 0.20 1 calc PR A 2
S11 S 0.20742(3) 0.46000(8) 0.30365(4) 0.03888(16) Uani 1 1 d . . .
S12 S 0.35451(3) 0.43477(8) 0.31264(4) 0.03531(15) Uani 1 1 d . . .
S13 S 0.18744(3) 0.31292(8) 0.47044(4) 0.03549(16) Uani 1 1 d . . .
S14 S 0.33322(3) 0.27205(8) 0.47817(4) 0.03403(15) Uani 1 1 d . . .
S15 S 0.20538(4) 0.58011(10) 0.14663(4) 0.0497(2) Uani 1 1 d . . .
S16 S 0.38393(3) 0.55679(9) 0.15758(4) 0.04126(17) Uani 1 1 d . . .
S17 S 0.14989(3) 0.15305(9) 0.61154(4) 0.04445(18) Uani 1 1 d . . .
S18 S 0.32608(3) 0.11392(9) 0.62381(4) 0.04159(17) Uani 1 1 d . . .
C11 C 0.27584(12) 0.4044(3) 0.35630(14) 0.0301(5) Uani 1 1 d . . .
C12 C 0.26678(12) 0.3375(3) 0.42666(14) 0.0296(5) Uani 1 1 d . . .
C13 C 0.25470(13) 0.5200(3) 0.22314(14) 0.0325(5) Uani 1 1 d . . .
C14 C 0.32356(12) 0.5090(3) 0.22813(14) 0.0294(5) Uani 1 1 d . . .
C15 C 0.21411(12) 0.2153(3) 0.54822(14) 0.0291(5) Uani 1 1 d . B .
C16 C 0.28243(12) 0.1988(3) 0.55258(14) 0.0283(5) Uani 1 1 d . B .
C17 C 0.27070(14) 0.6488(4) 0.08096(17) 0.0501(7) Uani 1 1 d . . .
H17A H 0.2477 0.6532 0.0278 0.060 Uiso 1 1 calc R . .
H17B H 0.2937 0.7565 0.1050 0.060 Uiso 1 1 calc R . .
C18 C 0.32553(14) 0.5474(4) 0.06732(16) 0.0472(7) Uani 1 1 d . . .
H18A H 0.3529 0.5809 0.0235 0.057 Uiso 1 1 calc R . .
H18B H 0.3024 0.4374 0.0489 0.057 Uiso 1 1 calc R . .
C19 C 0.2019(2) 0.1224(5) 0.7001(3) 0.0412(11) Uani 0.80 1 d P B 1
H19A H 0.2253 0.2254 0.7304 0.049 Uiso 0.80 1 calc PR B 1
H19B H 0.1710 0.0711 0.7364 0.049 Uiso 0.80 1 calc PR B 1
C20 C 0.2563(2) 0.0215(5) 0.6773(2) 0.0399(9) Uani 0.80 1 d P B 1
H20A H 0.2331 -0.0775 0.6428 0.048 Uiso 0.80 1 calc PR B 1
H20B H 0.2763 -0.0053 0.7274 0.048 Uiso 0.80 1 calc PR B 1
C19B C 0.1901(10) 0.040(2) 0.6710(12) 0.047(5) Uani 0.20 1 d P B 2
H19C H 0.1624 0.0216 0.7171 0.056 Uiso 0.20 1 calc PR B 2
H19D H 0.1898 -0.0635 0.6377 0.056 Uiso 0.20 1 calc PR B 2
C20B C 0.2647(8) 0.1129(19) 0.7047(10) 0.040(4) Uani 0.20 1 d P B 2
H20C H 0.2794 0.0533 0.7457 0.048 Uiso 0.20 1 calc PR B 2
H20D H 0.2664 0.2216 0.7319 0.048 Uiso 0.20 1 calc PR B 2
S21 S 0.52522(3) 0.35751(8) 0.41409(4) 0.03511(15) Uani 1 1 d . . .
S22 S 0.67071(3) 0.30974(8) 0.42291(4) 0.03530(16) Uani 1 1 d . . .
S23 S 0.50195(3) 0.18751(8) 0.57899(4) 0.03812(16) Uani 1 1 d . . .
S24 S 0.64844(3) 0.14773(8) 0.58229(4) 0.03707(16) Uani 1 1 d . . .
S25 S 0.53420(4) 0.50309(9) 0.26392(4) 0.04323(18) Uani 1 1 d . . .
S26 S 0.70558(4) 0.43942(10) 0.27202(5) 0.0507(2) Uani 1 1 d . . .
S27 S 0.47223(4) 0.04955(10) 0.73002(5) 0.0487(2) Uani 1 1 d . . .
S28 S 0.64843(3) 0.00240(8) 0.73173(4) 0.04233(18) Uani 1 1 d . . .
C21 C 0.59077(12) 0.2876(3) 0.46598(14) 0.0302(5) Uani 1 1 d . . .
C22 C 0.58054(12) 0.2160(3) 0.53384(14) 0.0290(5) Uani 1 1 d . . .
C23 C 0.57707(12) 0.4218(3) 0.33788(14) 0.0290(5) Uani 1 1 d . . .
C24 C 0.64422(12) 0.3991(3) 0.34238(14) 0.0292(5) Uani 1 1 d . . .
C25 C 0.53295(13) 0.1025(3) 0.66042(15) 0.0328(6) Uani 1 1 d . C .
C26 C 0.60050(12) 0.0842(3) 0.66188(14) 0.0303(5) Uani 1 1 d . C .
C27 C 0.59777(14) 0.5358(3) 0.19002(16) 0.0444(7) Uani 1 1 d . . .
H27A H 0.5730 0.5305 0.1365 0.053 Uiso 1 1 calc R . .
H27B H 0.6250 0.6430 0.2058 0.053 Uiso 1 1 calc R . .
C28 C 0.64766(14) 0.4203(3) 0.18095(15) 0.0428(7) Uani 1 1 d . . .
H28A H 0.6752 0.4384 0.1347 0.051 Uiso 1 1 calc R . .
H28B H 0.6209 0.3122 0.1686 0.051 Uiso 1 1 calc R . .
C29 C 0.5287(3) 0.0106(6) 0.8121(4) 0.0387(13) Uani 0.67 1 d P C 1
H29A H 0.5549 0.1116 0.8417 0.046 Uiso 0.67 1 calc PR C 1
H29B H 0.4999 -0.0393 0.8507 0.046 Uiso 0.67 1 calc PR C 1
C30 C 0.5804(2) -0.0957(6) 0.7836(3) 0.0388(12) Uani 0.67 1 d P C 1
H30A H 0.5553 -0.1900 0.7468 0.047 Uiso 0.67 1 calc PR C 1
H30B H 0.6008 -0.1302 0.8312 0.047 Uiso 0.67 1 calc PR C 1
C29B C 0.5136(6) -0.0653(13) 0.7880(8) 0.042(3) Uani 0.33 1 d P C 2
H29C H 0.4885 -0.0774 0.8366 0.051 Uiso 0.33 1 calc PR C 2
H29D H 0.5095 -0.1707 0.7555 0.051 Uiso 0.33 1 calc PR C 2
C30B C 0.5884(5) -0.0034(14) 0.8154(6) 0.045(3) Uani 0.33 1 d P C 2
H30C H 0.6034 -0.0689 0.8532 0.053 Uiso 0.33 1 calc PR C 2
H30D H 0.5930 0.1039 0.8459 0.053 Uiso 0.33 1 calc PR C 2
Fe1 Fe 0.160831(17) 0.03926(4) -0.02384(2) 0.03006(10) Uani 1 1 d . . .
C1A C 0.20969(13) 0.2146(3) -0.07195(15) 0.0370(6) Uani 1 1 d . . .
C2A C 0.12366(13) -0.1561(3) 0.01642(16) 0.0407(6) Uani 1 1 d . . .
C3A C 0.22827(13) 0.0995(3) 0.07265(16) 0.0358(6) Uani 1 1 d . . .
C4A C 0.10332(13) -0.0389(3) -0.12752(16) 0.0356(6) Uani 1 1 d . . .
C5A C 0.22901(14) -0.0767(3) -0.07190(17) 0.0391(6) Uani 1 1 d . . .
N1A N 0.23910(14) 0.3171(3) -0.10031(15) 0.0585(7) Uani 1 1 d . . .
N2A N 0.10120(14) -0.2703(3) 0.04060(16) 0.0648(8) Uani 1 1 d . . .
N3A N 0.26704(13) 0.1347(3) 0.13005(15) 0.0538(6) Uani 1 1 d . . .
N4A N 0.06928(13) -0.0835(3) -0.18860(15) 0.0545(7) Uani 1 1 d . . .
N5A N 0.27167(14) -0.1415(3) -0.09686(18) 0.0699(8) Uani 1 1 d . . .
N6A N 0.10352(12) 0.1376(3) 0.01882(14) 0.0470(6) Uani 1 1 d . . .
O1A O 0.06362(14) 0.2033(3) 0.04843(17) 0.0966(10) Uani 1 1 d . . .
C1S C 0.40618(18) 0.1587(4) -0.0337(3) 0.0758(11) Uani 1 1 d . . .
H1S1 H 0.3654 0.1793 -0.0057 0.091 Uiso 1 1 calc R . .
H1S2 H 0.3990 0.1773 -0.0900 0.091 Uiso 1 1 calc R . .
C2S C 0.4650(2) 0.2686(4) 0.0057(3) 0.1002(15) Uani 1 1 d . . .
H2S1 H 0.4619 0.3683 -0.0132 0.120 Uiso 1 1 calc R . .
H2S2 H 0.4570 0.2850 0.0639 0.120 Uiso 1 1 calc R . .
O1S O 0.41023(11) -0.0021(3) -0.03595(17) 0.0836(8) Uani 1 1 d . . .
H1S H 0.3738 -0.0585 -0.0587 0.100 Uiso 1 1 calc R . .
O2S O 0.52989(13) 0.2564(3) 0.00361(19) 0.0993(9) Uani 1 1 d . . .
H2S H 0.5348 0.1694 0.0146 0.119 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'
Fe Fe 0.3463 0.8444 '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'
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 S1 C3 96.24(11) . . no
C1 S2 C4 95.97(10) . . no
C2 S3 C5 95.25(10) . . no
C2 S4 C6 95.93(10) . . no
C3 S5 C7 103.00(11) . . no
C4 S6 C8 99.14(11) . . no
C5 S7 C9B 103.1(7) . . no
C5 S7 C9 100.98(16) . . no
C6 S8 C10 101.27(16) . . no
C6 S8 C10B 100.7(5) . . no
C2 C1 S2 122.65(18) . . no
C2 C1 S1 122.43(18) . . no
S2 C1 S1 114.90(12) . . no
C1 C2 S3 122.61(18) . . no
C1 C2 S4 121.82(18) . . no
S3 C2 S4 115.57(12) . . no
C4 C3 S5 129.27(17) . . no
C4 C3 S1 115.76(16) . . no
S5 C3 S1 114.94(13) . . no
C3 C4 S2 117.10(16) . . no
C3 C4 S6 126.58(17) . . no
S2 C4 S6 116.24(13) . . no
C6 C5 S7 128.54(16) . . no
C6 C5 S3 117.18(17) . . no
S7 C5 S3 114.28(13) . . no
C5 C6 S8 128.93(17) . . no
C5 C6 S4 116.03(16) . . no
S8 C6 S4 115.04(13) . . no
C8 C7 S5 114.99(16) . . no
C8 C7 H7A 108.5 . . no
S5 C7 H7A 108.5 . . no
C8 C7 H7B 108.5 . . no
S5 C7 H7B 108.5 . . no
H7A C7 H7B 107.5 . . no
C7 C8 S6 113.21(19) . . no
C7 C8 H8A 108.9 . . no
S6 C8 H8A 108.9 . . no
C7 C8 H8B 108.9 . . no
S6 C8 H8B 108.9 . . no
H8A C8 H8B 107.7 . . no
C10 C9 S7 113.2(3) . . no
C10 C9 H9A 108.9 . . no
S7 C9 H9A 108.9 . . no
C10 C9 H9B 108.9 . . no
S7 C9 H9B 108.9 . . no
H9A C9 H9B 107.7 . . no
C9 C10 S8 114.1(3) . . no
C9 C10 H10A 108.7 . . no
S8 C10 H10A 108.7 . . no
C9 C10 H10B 108.7 . . no
S8 C10 H10B 108.7 . . no
H10A C10 H10B 107.6 . . no
C10B C9B S7 118.1(13) . . no
C10B C9B H9C 107.8 . . no
S7 C9B H9C 107.8 . . no
C10B C9B H9D 107.8 . . no
S7 C9B H9D 107.8 . . no
H9C C9B H9D 107.1 . . no
C9B C10B S8 115.9(14) . . no
C9B C10B H10C 108.3 . . no
S8 C10B H10C 108.3 . . no
C9B C10B H10D 108.3 . . no
S8 C10B H10D 108.3 . . no
H10C C10B H10D 107.4 . . no
C11 S11 C13 96.20(11) . . no
C11 S12 C14 96.04(11) . . no
C12 S13 C15 95.86(10) . . no
C12 S14 C16 95.87(11) . . no
C13 S15 C17 102.23(12) . . no
C14 S16 C18 100.19(12) . . no
C19B S17 C15 103.1(6) . . no
C15 S17 C19 101.70(17) . . no
C16 S18 C20 102.87(14) . . no
C16 S18 C20B 100.1(5) . . no
C12 C11 S12 123.28(17) . . no
C12 C11 S11 121.76(18) . . no
S12 C11 S11 114.94(12) . . no
C11 C12 S14 122.91(18) . . no
C11 C12 S13 122.14(17) . . no
S14 C12 S13 114.95(12) . . no
C14 C13 S15 129.67(18) . . no
C14 C13 S11 115.90(16) . . no
S15 C13 S11 114.40(14) . . no
C13 C14 S12 116.89(17) . . no
C13 C14 S16 126.96(17) . . no
S12 C14 S16 116.13(13) . . no
C16 C15 S17 128.12(17) . . no
C16 C15 S13 116.47(17) . . no
S17 C15 S13 115.41(13) . . no
C15 C16 S18 128.14(17) . . no
C15 C16 S14 116.72(16) . . no
S18 C16 S14 115.14(13) . . no
C18 C17 S15 114.56(18) . . no
C18 C17 H17A 108.6 . . no
S15 C17 H17A 108.6 . . no
C18 C17 H17B 108.6 . . no
S15 C17 H17B 108.6 . . no
H17A C17 H17B 107.6 . . no
C17 C18 S16 114.1(2) . . no
C17 C18 H18A 108.7 . . no
S16 C18 H18A 108.7 . . no
C17 C18 H18B 108.7 . . no
S16 C18 H18B 108.7 . . no
H18A C18 H18B 107.6 . . no
C20 C19 S17 113.2(3) . . no
C20 C19 H19A 108.9 . . no
S17 C19 H19A 108.9 . . no
C20 C19 H19B 108.9 . . no
S17 C19 H19B 108.9 . . no
H19A C19 H19B 107.7 . . no
C19 C20 S18 114.8(3) . . no
C19 C20 H20A 108.6 . . no
S18 C20 H20A 108.6 . . no
C19 C20 H20B 108.6 . . no
S18 C20 H20B 108.6 . . no
H20A C20 H20B 107.5 . . no
C20B C19B S17 115.0(13) . . no
C20B C19B H19C 108.5 . . no
S17 C19B H19C 108.5 . . no
C20B C19B H19D 108.5 . . no
S17 C19B H19D 108.5 . . no
H19C C19B H19D 107.5 . . no
C19B C20B S18 112.6(12) . . no
C19B C20B H20C 109.1 . . no
S18 C20B H20C 109.1 . . no
C19B C20B H20D 109.1 . . no
S18 C20B H20D 109.1 . . no
H20C C20B H20D 107.8 . . no
C21 S21 C23 95.31(11) . . no
C24 S22 C21 95.76(11) . . no
C22 S23 C25 95.67(11) . . no
C22 S24 C26 95.54(11) . . no
C23 S25 C27 103.68(12) . . no
C24 S26 C28 99.40(12) . . no
C29B S27 C25 103.3(4) . . no
C25 S27 C29 100.8(2) . . no
C26 S28 C30 101.13(16) . . no
C26 S28 C30B 99.7(3) . . no
C22 C21 S22 121.66(18) . . no
C22 C21 S21 123.34(18) . . no
S22 C21 S21 114.97(12) . . no
C21 C22 S23 124.06(18) . . no
C21 C22 S24 120.86(18) . . no
S23 C22 S24 115.07(12) . . no
C24 C23 S25 128.40(18) . . no
C24 C23 S21 116.75(16) . . no
S25 C23 S21 114.82(13) . . no
C23 C24 S22 117.20(17) . . no
C23 C24 S26 126.75(17) . . no
S22 C24 S26 115.93(13) . . no
C26 C25 S27 127.52(17) . . no
C26 C25 S23 116.83(17) . . no
S27 C25 S23 115.65(13) . . no
C25 C26 S24 116.84(16) . . no
C25 C26 S28 129.55(17) . . no
S24 C26 S28 113.60(13) . . no
C28 C27 S25 115.48(17) . . no
C28 C27 H27A 108.4 . . no
S25 C27 H27A 108.4 . . no
C28 C27 H27B 108.4 . . no
S25 C27 H27B 108.4 . . no
H27A C27 H27B 107.5 . . no
C27 C28 S26 112.70(19) . . no
C27 C28 H28A 109.1 . . no
S26 C28 H28A 109.1 . . no
C27 C28 H28B 109.1 . . no
S26 C28 H28B 109.1 . . no
H28A C28 H28B 107.8 . . no
C30 C29 S27 114.6(4) . . no
C30 C29 H29A 108.6 . . no
S27 C29 H29A 108.6 . . no
C30 C29 H29B 108.6 . . no
S27 C29 H29B 108.6 . . no
H29A C29 H29B 107.6 . . no
C29 C30 S28 112.6(3) . . no
C29 C30 H30A 109.1 . . no
S28 C30 H30A 109.1 . . no
C29 C30 H30B 109.1 . . no
S28 C30 H30B 109.1 . . no
H30A C30 H30B 107.8 . . no
C30B C29B S27 116.4(8) . . no
C30B C29B H29C 108.2 . . no
S27 C29B H29C 108.2 . . no
C30B C29B H29D 108.2 . . no
S27 C29B H29D 108.2 . . no
H29C C29B H29D 107.3 . . no
C29B C30B S28 115.5(8) . . no
C29B C30B H30C 108.4 . . no
S28 C30B H30C 108.4 . . no
C29B C30B H30D 108.4 . . no
S28 C30B H30D 108.4 . . no
H30C C30B H30D 107.5 . . no
N6A Fe1 C5A 178.88(10) . . no
N6A Fe1 C1A 95.74(11) . . no
C5A Fe1 C1A 84.73(11) . . no
N6A Fe1 C2A 94.00(12) . . no
C5A Fe1 C2A 85.53(11) . . no
C1A Fe1 C2A 170.26(10) . . no
N6A Fe1 C3A 94.04(11) . . no
C5A Fe1 C3A 84.94(11) . . no
C1A Fe1 C3A 89.89(10) . . no
C2A Fe1 C3A 89.10(10) . . no
N6A Fe1 C4A 94.45(11) . . no
C5A Fe1 C4A 86.57(11) . . no
C1A Fe1 C4A 89.50(10) . . no
C2A Fe1 C4A 90.06(10) . . no
C3A Fe1 C4A 171.51(10) . . no
N1A C1A Fe1 179.3(3) . . no
N2A C2A Fe1 179.2(3) . . no
N3A C3A Fe1 179.0(2) . . no
N4A C4A Fe1 179.3(2) . . no
N5A C5A Fe1 176.5(3) . . no
O1A N6A Fe1 179.0(3) . . no
O1S C1S C2S 115.2(3) . . no
O1S C1S H1S1 108.5 . . no
C2S C1S H1S1 108.5 . . no
O1S C1S H1S2 108.5 . . no
C2S C1S H1S2 108.5 . . no
H1S1 C1S H1S2 107.5 . . no
O2S C2S C1S 127.6(4) . . no
O2S C2S H2S1 105.4 . . no
C1S C2S H2S1 105.4 . . no
O2S C2S H2S2 105.4 . . no
C1S C2S H2S2 105.4 . . no
H2S1 C2S H2S2 106.0 . . no
C1S O1S H1S 109.5 . . no
C2S O2S H2S 109.5 . . no
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
S1 C1 1.728(2) . no
S1 C3 1.737(2) . no
S2 C1 1.724(2) . no
S2 C4 1.730(2) . no
S3 C2 1.726(2) . no
S3 C5 1.749(2) . no
S4 C2 1.726(2) . no
S4 C6 1.745(2) . no
S5 C3 1.733(2) . no
S5 C7 1.806(2) . no
S6 C4 1.736(2) . no
S6 C8 1.796(3) . no
S7 C5 1.735(2) . no
S7 C9B 1.760(19) . no
S7 C9 1.804(4) . no
S8 C6 1.738(2) . no
S8 C10 1.803(4) . no
S8 C10B 1.870(16) . no
C1 C2 1.383(3) . no
C3 C4 1.366(3) . no
C5 C6 1.355(3) . no
C7 C8 1.504(3) . no
C7 H7A 0.9700 . no
C7 H7B 0.9700 . no
C8 H8A 0.9700 . no
C8 H8B 0.9700 . no
C9 C10 1.522(6) . no
C9 H9A 0.9700 . no
C9 H9B 0.9700 . no
C10 H10A 0.9700 . no
C10 H10B 0.9700 . no
C9B C10B 1.46(2) . no
C9B H9C 0.9700 . no
C9B H9D 0.9700 . no
C10B H10C 0.9700 . no
C10B H10D 0.9700 . no
S11 C11 1.728(2) . no
S11 C13 1.745(2) . no
S12 C11 1.723(2) . no
S12 C14 1.740(2) . no
S13 C12 1.733(2) . no
S13 C15 1.742(2) . no
S14 C12 1.732(2) . no
S14 C16 1.740(2) . no
S15 C13 1.738(2) . no
S15 C17 1.794(3) . no
S16 C14 1.739(2) . no
S16 C18 1.802(3) . no
S17 C19B 1.735(17) . no
S17 C15 1.736(2) . no
S17 C19 1.808(4) . no
S18 C16 1.735(2) . no
S18 C20 1.795(3) . no
S18 C20B 1.836(14) . no
C11 C12 1.377(3) . no
C13 C14 1.360(3) . no
C15 C16 1.363(3) . no
C17 C18 1.503(4) . no
C17 H17A 0.9700 . no
C17 H17B 0.9700 . no
C18 H18A 0.9700 . no
C18 H18B 0.9700 . no
C19 C20 1.516(5) . no
C19 H19A 0.9700 . no
C19 H19B 0.9700 . no
C20 H20A 0.9700 . no
C20 H20B 0.9700 . no
C19B C20B 1.52(2) . no
C19B H19C 0.9700 . no
C19B H19D 0.9700 . no
C20B H20C 0.9700 . no
C20B H20D 0.9700 . no
S21 C21 1.743(2) . no
S21 C23 1.747(2) . no
S22 C24 1.732(2) . no
S22 C21 1.738(2) . no
S23 C22 1.733(2) . no
S23 C25 1.752(2) . no
S24 C22 1.743(2) . no
S24 C26 1.749(2) . no
S25 C23 1.741(2) . no
S25 C27 1.799(3) . no
S26 C24 1.737(2) . no
S26 C28 1.792(3) . no
S27 C29B 1.743(11) . no
S27 C25 1.742(2) . no
S27 C29 1.804(6) . no
S28 C26 1.749(2) . no
S28 C30 1.775(4) . no
S28 C30B 1.854(9) . no
C21 C22 1.364(3) . no
C23 C24 1.357(3) . no
C25 C26 1.352(3) . no
C27 C28 1.510(3) . no
C27 H27A 0.9700 . no
C27 H27B 0.9700 . no
C28 H28A 0.9700 . no
C28 H28B 0.9700 . no
C29 C30 1.525(7) . no
C29 H29A 0.9700 . no
C29 H29B 0.9700 . no
C30 H30A 0.9700 . no
C30 H30B 0.9700 . no
C29B C30B 1.478(14) . no
C29B H29C 0.9700 . no
C29B H29D 0.9700 . no
C30B H30C 0.9700 . no
C30B H30D 0.9700 . no
Fe1 N6A 1.644(2) . no
Fe1 C5A 1.933(3) . no
Fe1 C1A 1.940(2) . no
Fe1 C2A 1.943(2) . no
Fe1 C3A 1.945(3) . no
Fe1 C4A 1.944(3) . no
C1A N1A 1.143(3) . no
C2A N2A 1.145(3) . no
C3A N3A 1.142(3) . no
C4A N4A 1.145(3) . no
C5A N5A 1.143(3) . no
N6A O1A 1.130(3) . no
C1S O1S 1.400(3) . no
C1S C2S 1.406(5) . no
C1S H1S1 0.9700 . no
C1S H1S2 0.9700 . no
C2S O2S 1.288(4) . no
C2S H2S1 0.9700 . no
C2S H2S2 0.9700 . no
O1S H1S 0.8200 . no
O2S H2S 0.8200 . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8 H8B N2A 0.97 2.72 3.282(4) 117.4 2 n
C8 H8A N2A 0.97 2.52 3.328(3) 140.6 1_565 n
C9 H9B N3A 0.97 2.62 3.575(5) 169.9 2_556 n
C10 H10B N4A 0.97 2.67 3.319(5) 124.8 1_556 n
C9B H9C N3A 0.97 2.53 3.46(2) 162.2 2_556 n
C10B H10C N4A 0.97 2.71 3.319(18) 121.4 1_556 n
C18 H18B N1A 0.97 2.65 3.315(4) 125.7 . n
C19 H19B N4A 0.97 2.66 3.615(5) 169.3 1_556 n
C19B H19C N4A 0.97 2.58 3.530(19) 165.1 1_556 n
C28 H28A N1A 0.97 2.61 3.353(3) 134.0 2_665 n
C30 H30B N3A 0.97 2.63 3.317(5) 128.5 2_656 n
C29B H29D S25 0.97 2.81 3.683(11) 150.3 2_656 n
C30B H30C N3A 0.97 2.69 3.347(11) 125.2 2_656 n
C18 H18A O2S 0.97 2.56 3.382(4) 142.7 2_665 n
C27 H27A O2S 0.97 2.93 3.619(4) 129.1 . n
C29 H29A O2S 0.97 2.87 3.512(7) 124.8 1_556 n
C29 H29B O1S 0.97 2.65 3.495(7) 146.2 1_556 n
C29B H29C O1S 0.97 2.72 3.645(14) 158.5 1_556 n
O1S H1S N5A 0.82 2.02 2.812(4) 162.4 . n
O2S H2S O1S 0.82 2.01 2.772(3) 154.9 2_655 n
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 S2 C1 C2 179.9(2) . . . . no
C4 S2 C1 S1 1.37(16) . . . . no
C3 S1 C1 C2 -179.4(2) . . . . no
C3 S1 C1 S2 -0.84(17) . . . . no
S2 C1 C2 S3 178.68(13) . . . . no
S1 C1 C2 S3 -2.9(3) . . . . no
S2 C1 C2 S4 -2.3(3) . . . . no
S1 C1 C2 S4 176.13(13) . . . . no
C5 S3 C2 C1 177.2(2) . . . . no
C5 S3 C2 S4 -1.89(16) . . . . no
C6 S4 C2 C1 -177.9(2) . . . . no
C6 S4 C2 S3 1.21(16) . . . . no
C7 S5 C3 C4 0.5(3) . . . . no
C7 S5 C3 S1 -177.37(14) . . . . no
C1 S1 C3 C4 -0.2(2) . . . . no
C1 S1 C3 S5 177.92(15) . . . . no
S5 C3 C4 S2 -176.58(15) . . . . no
S1 C3 C4 S2 1.3(3) . . . . no
S5 C3 C4 S6 0.0(4) . . . . no
S1 C3 C4 S6 177.83(14) . . . . no
C1 S2 C4 C3 -1.6(2) . . . . no
C1 S2 C4 S6 -178.52(15) . . . . no
C8 S6 C4 C3 -25.9(3) . . . . no
C8 S6 C4 S2 150.65(15) . . . . no
C9B S7 C5 C6 -9.3(8) . . . . no
C9 S7 C5 C6 15.8(3) . . . . no
C9B S7 C5 S3 171.4(7) . . . . no
C9 S7 C5 S3 -163.58(18) . . . . no
C2 S3 C5 C6 2.1(2) . . . . no
C2 S3 C5 S7 -178.46(14) . . . . no
S7 C5 C6 S8 -0.5(4) . . . . no
S3 C5 C6 S8 178.80(14) . . . . no
S7 C5 C6 S4 179.03(15) . . . . no
S3 C5 C6 S4 -1.6(3) . . . . no
C10 S8 C6 C5 11.8(3) . . . . no
C10B S8 C6 C5 -12.4(6) . . . . no
C10 S8 C6 S4 -167.81(17) . . . . no
C10B S8 C6 S4 168.0(6) . . . . no
C2 S4 C6 C5 0.3(2) . . . . no
C2 S4 C6 S8 179.88(14) . . . . no
C3 S5 C7 C8 33.6(2) . . . . no
S5 C7 C8 S6 -68.1(2) . . . . no
C4 S6 C8 C7 59.12(19) . . . . no
C5 S7 C9 C10 -49.5(3) . . . . no
C9B S7 C9 C10 48.1(19) . . . . no
S7 C9 C10 S8 70.4(4) . . . . no
C6 S8 C10 C9 -46.1(4) . . . . no
C10B S8 C10 C9 45.0(14) . . . . no
C5 S7 C9B C10B 42(2) . . . . no
C9 S7 C9B C10B -46.1(14) . . . . no
S7 C9B C10B S8 -62(2) . . . . no
C6 S8 C10B C9B 42.9(15) . . . . no
C10 S8 C10B C9B -50.7(14) . . . . no
C14 S12 C11 C12 177.1(2) . . . . no
C14 S12 C11 S11 -1.37(16) . . . . no
C13 S11 C11 C12 -176.8(2) . . . . no
C13 S11 C11 S12 1.72(16) . . . . no
S12 C11 C12 S14 -1.4(3) . . . . no
S11 C11 C12 S14 176.93(14) . . . . no
S12 C11 C12 S13 178.43(13) . . . . no
S11 C11 C12 S13 -3.2(3) . . . . no
C16 S14 C12 C11 -177.3(2) . . . . no
C16 S14 C12 S13 2.79(16) . . . . no
C15 S13 C12 C11 176.6(2) . . . . no
C15 S13 C12 S14 -3.56(16) . . . . no
C17 S15 C13 C14 -7.0(3) . . . . no
C17 S15 C13 S11 175.02(15) . . . . no
C11 S11 C13 C14 -1.5(2) . . . . no
C11 S11 C13 S15 176.79(15) . . . . no
S15 C13 C14 S12 -177.17(16) . . . . no
S11 C13 C14 S12 0.8(3) . . . . no
S15 C13 C14 S16 1.1(4) . . . . no
S11 C13 C14 S16 179.15(14) . . . . no
C11 S12 C14 C13 0.3(2) . . . . no
C11 S12 C14 S16 -178.18(14) . . . . no
C18 S16 C14 C13 -20.4(3) . . . . no
C18 S16 C14 S12 157.89(15) . . . . no
C19B S17 C15 C16 -8.6(7) . . . . no
C19 S17 C15 C16 17.5(3) . . . . no
C19B S17 C15 S13 172.2(7) . . . . no
C19 S17 C15 S13 -161.66(18) . . . . no
C12 S13 C15 C16 3.2(2) . . . . no
C12 S13 C15 S17 -177.50(15) . . . . no
S17 C15 C16 S18 -1.3(4) . . . . no
S13 C15 C16 S18 177.89(14) . . . . no
S17 C15 C16 S14 179.01(14) . . . . no
S13 C15 C16 S14 -1.8(3) . . . . no
C20 S18 C16 C15 10.3(3) . . . . no
C20B S18 C16 C15 -16.5(6) . . . . no
C20 S18 C16 S14 -169.99(18) . . . . no
C20B S18 C16 S14 163.2(5) . . . . no
C12 S14 C16 C15 -0.6(2) . . . . no
C12 S14 C16 S18 179.65(14) . . . . no
C13 S15 C17 C18 40.4(2) . . . . no
S15 C17 C18 S16 -69.2(3) . . . . no
C14 S16 C18 C17 53.8(2) . . . . no
C19B S17 C19 C20 46.2(15) . . . . no
C15 S17 C19 C20 -49.8(4) . . . . no
S17 C19 C20 S18 68.1(4) . . . . no
C16 S18 C20 C19 -43.7(4) . . . . no
C20B S18 C20 C19 43.2(12) . . . . no
C15 S17 C19B C20B 44.5(15) . . . . no
C19 S17 C19B C20B -45.2(13) . . . . no
S17 C19B C20B S18 -70.4(17) . . . . no
C16 S18 C20B C19B 50.4(13) . . . . no
C20 S18 C20B C19B -48.2(11) . . . . no
C24 S22 C21 C22 178.3(2) . . . . no
C24 S22 C21 S21 0.22(16) . . . . no
C23 S21 C21 C22 -178.3(2) . . . . no
C23 S21 C21 S22 -0.28(16) . . . . no
S22 C21 C22 S23 -179.03(13) . . . . no
S21 C21 C22 S23 -1.1(3) . . . . no
S22 C21 C22 S24 1.7(3) . . . . no
S21 C21 C22 S24 179.57(13) . . . . no
C25 S23 C22 C21 -177.3(2) . . . . no
C25 S23 C22 S24 2.03(16) . . . . no
C26 S24 C22 C21 177.3(2) . . . . no
C26 S24 C22 S23 -2.04(16) . . . . no
C27 S25 C23 C24 4.3(3) . . . . no
C27 S25 C23 S21 -173.89(14) . . . . no
C21 S21 C23 C24 0.3(2) . . . . no
C21 S21 C23 S25 178.70(14) . . . . no
S25 C23 C24 S22 -178.34(14) . . . . no
S21 C23 C24 S22 -0.1(3) . . . . no
S25 C23 C24 S26 -2.5(4) . . . . no
S21 C23 C24 S26 175.70(14) . . . . no
C21 S22 C24 C23 -0.1(2) . . . . no
C21 S22 C24 S26 -176.34(15) . . . . no
C28 S26 C24 C23 -26.3(3) . . . . no
C28 S26 C24 S22 149.60(15) . . . . no
C29B S27 C25 C26 -11.2(5) . . . . no
C29 S27 C25 C26 12.4(3) . . . . no
C29B S27 C25 S23 168.3(4) . . . . no
C29 S27 C25 S23 -168.2(2) . . . . no
C22 S23 C25 C26 -1.2(2) . . . . no
C22 S23 C25 S27 179.28(15) . . . . no
S27 C25 C26 S24 179.41(15) . . . . no
S23 C25 C26 S24 0.0(3) . . . . no
S27 C25 C26 S28 0.5(4) . . . . no
S23 C25 C26 S28 -178.96(15) . . . . no
C22 S24 C26 C25 1.2(2) . . . . no
C22 S24 C26 S28 -179.65(14) . . . . no
C30 S28 C26 C25 14.3(3) . . . . no
C30B S28 C26 C25 -13.6(5) . . . . no
C30 S28 C26 S24 -164.6(2) . . . . no
C30B S28 C26 S24 167.4(4) . . . . no
C23 S25 C27 C28 30.7(2) . . . . no
S25 C27 C28 S26 -66.6(3) . . . . no
C24 S26 C28 C27 59.7(2) . . . . no
C29B S27 C29 C30 50.8(13) . . . . no
C25 S27 C29 C30 -47.9(4) . . . . no
S27 C29 C30 S28 71.7(5) . . . . no
C26 S28 C30 C29 -48.5(4) . . . . no
C30B S28 C30 C29 41.2(7) . . . . no
C25 S27 C29B C30B 44.1(11) . . . . no
C29 S27 C29B C30B -42.2(10) . . . . no
S27 C29B C30B S28 -66.2(12) . . . . no
C26 S28 C30B C29B 45.3(9) . . . . no
C30 S28 C30B C29B -50.2(8) . . . . no
O1S C1S C2S O2S 37.4(7) . . . . no
