#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:05:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179230 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/50/4315074.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_4315074
loop_
_publ_author_name
'Chien-Hong Chen'
'Show-Jen Chiou'
'Hsuan-Yin Chen'
_publ_section_title
;
 Dinuclear [{Fe(NO)2}10-{Fe(NO)2}10] Dinitrosyl Iron Complex with
 Thiolate-CO-Bridged Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2023
_journal_page_last               2025
_journal_paper_doi               10.1021/ic902324d
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C44 H48 Fe2 N6 O5 P S2'
_chemical_formula_sum            'C44 H48 Fe2 N6 O5 P S2'
_chemical_formula_weight         947.67
_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-97
_cell_angle_alpha                92.4120(10)
_cell_angle_beta                 90.6990(10)
_cell_angle_gamma                93.6720(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8504(2)
_cell_length_b                   10.3598(2)
_cell_length_c                   22.6607(5)
_cell_measurement_reflns_used    47748
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     2305.43(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31712
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.9565
_exptl_absorpt_correction_T_min  0.8683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             986
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.266
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       0.024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         8354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0699
_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)+(0.1151P)²+0.5930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.2111
_reflns_number_gt                5668
_reflns_number_total             8354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902324d_si_003_2.cif
_cod_data_source_block           8394
_cod_database_code               4315074
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
Fe1 Fe 0.98451(7) 0.47607(6) 0.06161(3) 0.0333(2) Uani 1 1 d . . .
Fe2 Fe -0.04776(8) 0.01916(8) 0.55881(4) 0.0470(3) Uani 1 1 d . . .
S1 S 0.82378(12) 0.44551(11) -0.01410(6) 0.0341(3) Uani 1 1 d . . .
S2 S 0.16544(14) 0.06930(13) 0.52296(7) 0.0465(4) Uani 1 1 d . . .
P1 P 0.67529(13) 0.29685(12) 0.25880(6) 0.0354(3) Uani 1 1 d . . .
O1 O 0.8987(5) 0.6517(4) 0.1511(2) 0.0782(14) Uani 1 1 d . . .
O2 O 1.0579(4) 0.2388(4) 0.10778(19) 0.0607(11) Uani 1 1 d . . .
O3 O -0.0170(5) -0.1513(5) 0.6527(2) 0.0811(15) Uani 1 1 d . . .
O4 O -0.1648(5) 0.2570(5) 0.5871(3) 0.0853(16) Uani 1 1 d . . .
O5 O 0.3154(7) 1.0585(5) 0.2161(3) 0.112(2) Uani 1 1 d . . .
N1 N 0.9310(5) 0.5854(4) 0.1106(2) 0.0464(11) Uani 1 1 d . . .
N2 N 1.0282(4) 0.3333(4) 0.08470(19) 0.0391(10) Uani 1 1 d . . .
N3 N 0.5454(4) 0.3076(4) -0.02490(18) 0.0373(10) Uani 1 1 d . . .
N4 N -0.0272(5) -0.0852(5) 0.6111(2) 0.0559(13) Uani 1 1 d . . .
N5 N -0.1182(5) 0.1575(5) 0.5722(2) 0.0546(13) Uani 1 1 d . . .
N6 N 0.3893(5) 0.2194(6) 0.5889(2) 0.0652(15) Uani 1 1 d . . .
C1 C 0.7906(5) 0.2750(4) -0.0290(2) 0.0320(11) Uani 1 1 d . . .
C2 C 0.6531(5) 0.2250(5) -0.0345(2) 0.0357(11) Uani 1 1 d . . .
C3 C 0.5290(5) 0.3512(5) 0.0365(2) 0.0444(13) Uani 1 1 d . . .
H3A H 0.4546 0.4066 0.0391 0.067 Uiso 1 1 calc R . .
H3B H 0.6110 0.3981 0.0505 0.067 Uiso 1 1 calc R . .
H3C H 0.5105 0.2775 0.0601 0.067 Uiso 1 1 calc R . .
C4 C 0.4130(5) 0.2620(6) -0.0501(3) 0.0524(15) Uani 1 1 d . . .
H4A H 0.3480 0.3250 -0.0413 0.079 Uiso 1 1 calc R . .
H4B H 0.3838 0.1814 -0.0335 0.079 Uiso 1 1 calc R . .
H4C H 0.4202 0.2498 -0.0922 0.079 Uiso 1 1 calc R . .
C5 C 0.6296(6) 0.0936(5) -0.0507(2) 0.0451(13) Uani 1 1 d . . .
H5 H 0.5405 0.0589 -0.0554 0.054 Uiso 1 1 calc R . .
C6 C 0.7357(6) 0.0140(5) -0.0600(3) 0.0492(14) Uani 1 1 d . . .
H6 H 0.7172 -0.0729 -0.0710 0.059 Uiso 1 1 calc R . .
C7 C 0.8675(6) 0.0625(5) -0.0532(2) 0.0440(13) Uani 1 1 d . . .
H7 H 0.9385 0.0085 -0.0591 0.053 Uiso 1 1 calc R . .
C8 C 0.8953(5) 0.1925(4) -0.0375(2) 0.0401(12) Uani 1 1 d . . .
H8 H 0.9851 0.2250 -0.0325 0.048 Uiso 1 1 calc R . .
C9 C 0.1967(6) 0.2406(5) 0.5220(2) 0.0439(13) Uani 1 1 d . . .
C10 C 0.3113(6) 0.2964(6) 0.5527(3) 0.0509(14) Uani 1 1 d . A .
C11 C 0.3241(7) 0.1771(7) 0.6423(3) 0.0700(19) Uani 1 1 d . A .
H11A H 0.3840 0.1255 0.6635 0.105 Uiso 1 1 calc R . .
H11B H 0.2414 0.1264 0.6321 0.105 Uiso 1 1 calc R . .
H11C H 0.3035 0.2513 0.6666 0.105 Uiso 1 1 calc R . .
C12 C 0.5194(19) 0.296(3) 0.6118(10) 0.080(6) Uiso 0.49(4) 1 d P A 1
H12A H 0.5706 0.2426 0.6361 0.120 Uiso 0.49(4) 1 calc PR A 1
H12B H 0.4953 0.3713 0.6347 0.120 Uiso 0.49(4) 1 calc PR A 1
H12C H 0.5734 0.3229 0.5790 0.120 Uiso 0.49(4) 1 calc PR A 1
C12A C 0.5358(14) 0.241(2) 0.5942(8) 0.059(6) Uiso 0.51(4) 1 d P A 2
H12D H 0.5703 0.1794 0.6203 0.089 Uiso 0.51(4) 1 calc PR A 2
H12E H 0.5586 0.3270 0.6099 0.089 Uiso 0.51(4) 1 calc PR A 2
H12F H 0.5755 0.2296 0.5560 0.089 Uiso 0.51(4) 1 calc PR A 2
C13 C 0.3492(7) 0.4270(6) 0.5458(3) 0.0635(17) Uiso 1 1 d . . .
H13 H 0.4260 0.4651 0.5654 0.076 Uiso 1 1 calc R A .
C14 C 0.2742(8) 0.4983(6) 0.5104(3) 0.072(2) Uani 1 1 d . A .
H14 H 0.3025 0.5845 0.5056 0.086 Uiso 1 1 calc R . .
C15 C 0.1580(8) 0.4479(6) 0.4815(3) 0.0673(19) Uani 1 1 d . . .
H15 H 0.1067 0.4997 0.4585 0.081 Uiso 1 1 calc R A .
C16 C 0.1185(6) 0.3161(6) 0.4873(3) 0.0540(15) Uani 1 1 d . A .
H16 H 0.0404 0.2796 0.4681 0.065 Uiso 1 1 calc R . .
C17 C 0.7122(5) 0.1599(5) 0.2119(2) 0.0361(11) Uani 1 1 d . . .
C18 C 0.7445(6) 0.0442(5) 0.2360(3) 0.0476(14) Uani 1 1 d . . .
H18 H 0.7396 0.0344 0.2766 0.057 Uiso 1 1 calc R . .
C19 C 0.7840(6) -0.0562(5) 0.1990(3) 0.0531(15) Uani 1 1 d . . .
H19 H 0.8055 -0.1337 0.2150 0.064 Uiso 1 1 calc R . .
C20 C 0.7917(5) -0.0429(5) 0.1391(3) 0.0485(14) Uani 1 1 d . . .
H20 H 0.8193 -0.1107 0.1149 0.058 Uiso 1 1 calc R . .
C21 C 0.7588(6) 0.0709(6) 0.1149(3) 0.0527(14) Uani 1 1 d . . .
H21 H 0.7622 0.0790 0.0742 0.063 Uiso 1 1 calc R . .
C22 C 0.7207(6) 0.1733(5) 0.1507(2) 0.0454(13) Uani 1 1 d . . .
H22 H 0.7007 0.2508 0.1343 0.054 Uiso 1 1 calc R . .
C23 C 0.5672(5) 0.3984(5) 0.2192(2) 0.0391(12) Uani 1 1 d . . .
C24 C 0.4508(5) 0.3450(6) 0.1906(2) 0.0451(13) Uani 1 1 d . . .
H24 H 0.4293 0.2563 0.1908 0.054 Uiso 1 1 calc R . .
C25 C 0.3660(6) 0.4244(7) 0.1616(2) 0.0527(15) Uani 1 1 d . . .
H25 H 0.2891 0.3890 0.1412 0.063 Uiso 1 1 calc R . .
C26 C 0.3966(7) 0.5558(7) 0.1634(3) 0.0602(17) Uani 1 1 d . . .
H26 H 0.3382 0.6094 0.1450 0.072 Uiso 1 1 calc R . .
C27 C 0.5104(7) 0.6084(6) 0.1914(3) 0.0656(18) Uani 1 1 d . . .
H27 H 0.5298 0.6975 0.1914 0.079 Uiso 1 1 calc R . .
C28 C 0.5987(6) 0.5316(5) 0.2201(3) 0.0526(15) Uani 1 1 d . . .
H28 H 0.6767 0.5680 0.2394 0.063 Uiso 1 1 calc R . .
C29 C 0.8331(5) 0.3856(5) 0.2795(2) 0.0362(11) Uani 1 1 d . . .
C30 C 0.9494(6) 0.3718(6) 0.2466(2) 0.0512(15) Uani 1 1 d . . .
H30 H 0.9479 0.3140 0.2141 0.061 Uiso 1 1 calc R . .
C31 C 1.0672(6) 0.4447(7) 0.2625(3) 0.0697(19) Uani 1 1 d . . .
H31 H 1.1462 0.4341 0.2412 0.084 Uiso 1 1 calc R . .
C32 C 1.0686(7) 0.5324(7) 0.3093(3) 0.0681(18) Uani 1 1 d . . .
H32 H 1.1476 0.5835 0.3189 0.082 Uiso 1 1 calc R . .
C33 C 0.9551(7) 0.5451(7) 0.3419(3) 0.0638(17) Uani 1 1 d . . .
H33 H 0.9575 0.6033 0.3743 0.077 Uiso 1 1 calc R . .
C34 C 0.8357(6) 0.4723(6) 0.3273(3) 0.0500(14) Uani 1 1 d . . .
H34 H 0.7580 0.4820 0.3495 0.060 Uiso 1 1 calc R . .
C35 C 0.5927(5) 0.2475(5) 0.3256(2) 0.0391(12) Uani 1 1 d . . .
C36 C 0.6705(6) 0.2004(6) 0.3708(3) 0.0566(17) Uani 1 1 d . . .
H36 H 0.7642 0.1976 0.3672 0.068 Uiso 1 1 calc R . .
C37 C 0.6062(7) 0.1578(6) 0.4211(3) 0.0647(19) Uani 1 1 d . . .
H37 H 0.6573 0.1256 0.4512 0.078 Uiso 1 1 calc R . .
C38 C 0.4703(7) 0.1626(7) 0.4269(3) 0.069(2) Uani 1 1 d . . .
H38 H 0.4284 0.1324 0.4607 0.083 Uiso 1 1 calc R . .
C39 C 0.3933(7) 0.2120(9) 0.3829(3) 0.083(2) Uani 1 1 d . . .
H39 H 0.3000 0.2164 0.3874 0.100 Uiso 1 1 calc R . .
C40 C 0.4548(6) 0.2551(7) 0.3323(3) 0.0634(18) Uani 1 1 d . . .
H40 H 0.4031 0.2892 0.3028 0.076 Uiso 1 1 calc R . .
C41 C 0.3709(10) 0.9402(10) 0.2250(5) 0.112(3) Uiso 1 1 d . . .
H41A H 0.4487 0.9521 0.2517 0.134 Uiso 1 1 calc R . .
H41B H 0.4005 0.9025 0.1878 0.134 Uiso 1 1 calc R . .
C42 C 0.2647(13) 0.8562(12) 0.2502(6) 0.150(4) Uiso 1 1 d . . .
H42A H 0.2580 0.7727 0.2289 0.181 Uiso 1 1 calc R . .
H42B H 0.2863 0.8426 0.2912 0.181 Uiso 1 1 calc R . .
C43 C 0.1436(12) 0.9141(11) 0.2459(5) 0.132(4) Uiso 1 1 d . . .
H43A H 0.1024 0.9220 0.2845 0.159 Uiso 1 1 calc R . .
H43B H 0.0809 0.8629 0.2196 0.159 Uiso 1 1 calc R . .
C44 C 0.1738(10) 1.0406(9) 0.2230(4) 0.105(3) Uiso 1 1 d . . .
H44A H 0.1277 1.0469 0.1853 0.126 Uiso 1 1 calc R . .
H44B H 0.1426 1.1070 0.2501 0.126 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'
S S 0.1246 0.1234 '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'
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'
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
N1 Fe1 N2 119.3(2) . . ?
N1 Fe1 S1 111.34(16) . 2_765 ?
N2 Fe1 S1 103.34(14) . 2_765 ?
N1 Fe1 S1 108.37(17) . . ?
N2 Fe1 S1 110.13(15) . . ?
S1 Fe1 S1 103.15(5) 2_765 . ?
N1 Fe1 Fe1 123.10(15) . 2_765 ?
N2 Fe1 Fe1 117.56(15) . 2_765 ?
S1 Fe1 Fe1 51.79(4) 2_765 2_765 ?
S1 Fe1 Fe1 51.37(4) . 2_765 ?
N5 Fe2 N4 121.9(2) . . ?
N5 Fe2 S2 106.90(17) . . ?
N4 Fe2 S2 106.06(17) . . ?
N5 Fe2 S2 103.64(19) . 2_556 ?
N4 Fe2 S2 113.60(19) . 2_556 ?
S2 Fe2 S2 103.11(5) . 2_556 ?
N5 Fe2 Fe2 115.05(18) . 2_556 ?
N4 Fe2 Fe2 122.99(18) . 2_556 ?
S2 Fe2 Fe2 51.58(5) . 2_556 ?
S2 Fe2 Fe2 51.53(4) 2_556 2_556 ?
C1 S1 Fe1 111.64(16) . 2_765 ?
C1 S1 Fe1 108.59(16) . . ?
Fe1 S1 Fe1 76.85(5) 2_765 . ?
C9 S2 Fe2 110.03(18) . . ?
C9 S2 Fe2 113.7(2) . 2_556 ?
Fe2 S2 Fe2 76.89(5) . 2_556 ?
C17 P1 C29 108.6(2) . . ?
C17 P1 C23 109.2(2) . . ?
C29 P1 C23 110.1(2) . . ?
C17 P1 C35 111.6(2) . . ?
C29 P1 C35 107.9(2) . . ?
C23 P1 C35 109.5(2) . . ?
C41 O5 C44 107.7(7) . . ?
O1 N1 Fe1 170.8(4) . . ?
O2 N2 Fe1 172.0(4) . . ?
C2 N3 C3 114.7(4) . . ?
C2 N3 C4 116.3(4) . . ?
C3 N3 C4 109.4(4) . . ?
O3 N4 Fe2 173.4(5) . . ?
O4 N5 Fe2 174.0(5) . . ?
C10 N6 C11 115.6(5) . . ?
C10 N6 C12A 121.5(7) . . ?
C11 N6 C12A 114.2(7) . . ?
C10 N6 C12 110.8(9) . . ?
C11 N6 C12 103.6(9) . . ?
C12A N6 C12 27.5(8) . . ?
C8 C1 C2 119.7(4) . . ?
C8 C1 S1 121.8(4) . . ?
C2 C1 S1 118.4(4) . . ?
C5 C2 N3 122.2(4) . . ?
C5 C2 C1 117.5(5) . . ?
N3 C2 C1 120.3(4) . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C2 121.6(5) . . ?
C6 C5 H5 119.2 . . ?
C2 C5 H5 119.2 . . ?
C7 C6 C5 120.4(5) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 119.8(5) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C1 120.9(5) . . ?
C7 C8 H8 119.5 . . ?
C1 C8 H8 119.5 . . ?
C16 C9 C10 120.2(5) . . ?
C16 C9 S2 121.6(5) . . ?
C10 C9 S2 117.8(4) . . ?
C9 C10 C13 119.0(6) . . ?
C9 C10 N6 120.0(5) . . ?
C13 C10 N6 121.0(6) . . ?
N6 C11 H11A 109.5 . . ?
N6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C12A H12D 109.5 . . ?
N6 C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
N6 C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C14 C13 C10 120.0(7) . . ?
C14 C13 H13 120.0 . . ?
C10 C13 H13 120.0 . . ?
C13 C14 C15 122.5(6) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C14 C15 C16 118.4(6) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C9 C16 C15 119.7(6) . . ?
C9 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C22 119.6(5) . . ?
C18 C17 P1 120.6(4) . . ?
C22 C17 P1 119.5(4) . . ?
C19 C18 C17 119.3(5) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C18 120.9(5) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 120.1(5) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.3(5) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 119.8(5) . . ?
C21 C22 H22 120.1 . . ?
C17 C22 H22 120.1 . . ?
C24 C23 C28 120.6(5) . . ?
C24 C23 P1 120.0(4) . . ?
C28 C23 P1 119.3(4) . . ?
C23 C24 C25 119.7(5) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 119.5(6) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C27 C26 C25 120.9(6) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 121.1(6) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C23 118.2(6) . . ?
C27 C28 H28 120.9 . . ?
C23 C28 H28 120.9 . . ?
C34 C29 C30 119.9(5) . . ?
C34 C29 P1 119.0(4) . . ?
C30 C29 P1 121.0(4) . . ?
C31 C30 C29 119.5(6) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C30 120.4(6) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C31 120.1(6) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 120.6(6) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C29 C34 C33 119.4(5) . . ?
C29 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C40 C35 C36 119.8(5) . . ?
C40 C35 P1 121.1(4) . . ?
C36 C35 P1 119.2(4) . . ?
C37 C36 C35 119.1(6) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C38 C37 C36 120.9(6) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 120.3(6) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 120.0(6) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C35 C40 C39 119.9(6) . . ?
C35 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
O5 C41 C42 107.0(9) . . ?
O5 C41 H41A 110.3 . . ?
C42 C41 H41A 110.3 . . ?
O5 C41 H41B 110.3 . . ?
C42 C41 H41B 110.3 . . ?
H41A C41 H41B 108.6 . . ?
C43 C42 C41 108.5(11) . . ?
C43 C42 H42A 110.0 . . ?
C41 C42 H42A 110.0 . . ?
C43 C42 H42B 110.0 . . ?
C41 C42 H42B 110.0 . . ?
H42A C42 H42B 108.4 . . ?
C42 C43 C44 107.0(11) . . ?
C42 C43 H43A 110.3 . . ?
C44 C43 H43A 110.3 . . ?
C42 C43 H43B 110.3 . . ?
C44 C43 H43B 110.3 . . ?
H43A C43 H43B 108.6 . . ?
O5 C44 C43 108.4(8) . . ?
O5 C44 H44A 110.0 . . ?
C43 C44 H44A 110.0 . . ?
O5 C44 H44B 110.0 . . ?
C43 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
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 N1 1.667(5) . ?
Fe1 N2 1.669(4) . ?
Fe1 S1 2.3047(14) 2_765 ?
Fe1 S1 2.3183(14) . ?
Fe1 Fe1 2.8731(14) 2_765 ?
Fe2 N5 1.651(5) . ?
Fe2 N4 1.657(5) . ?
Fe2 S2 2.2974(16) . ?
Fe2 S2 2.2990(18) 2_556 ?
Fe2 Fe2 2.8578(16) 2_556 ?
S1 C1 1.793(5) . ?
S1 Fe1 2.3047(14) 2_765 ?
S2 C9 1.783(5) . ?
S2 Fe2 2.2990(18) 2_556 ?
P1 C17 1.795(5) . ?
P1 C29 1.801(5) . ?
P1 C23 1.802(5) . ?
P1 C35 1.804(5) . ?
O1 N1 1.182(6) . ?
O2 N2 1.180(5) . ?
O3 N4 1.194(6) . ?
O4 N5 1.192(6) . ?
O5 C41 1.395(10) . ?
O5 C44 1.407(10) . ?
N3 C2 1.418(6) . ?
N3 C3 1.458(6) . ?
N3 C4 1.460(6) . ?
N6 C10 1.421(8) . ?
N6 C11 1.447(7) . ?
N6 C12A 1.448(14) . ?
N6 C12 1.537(19) . ?
C1 C8 1.391(7) . ?
C1 C2 1.420(7) . ?
C2 C5 1.399(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.385(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.367(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.388(7) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C16 1.392(8) . ?
C9 C10 1.398(8) . ?
C10 C13 1.396(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C13 C14 1.355(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.375(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.408(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.391(7) . ?
C17 C22 1.401(7) . ?
C18 C19 1.387(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.377(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.383(7) . ?
C23 C28 1.394(7) . ?
C24 C25 1.387(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.374(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.353(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.390(8) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.377(7) . ?
C29 C30 1.386(7) . ?
C30 C31 1.379(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.368(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.358(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.384(8) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C40 1.376(8) . ?
C35 C36 1.395(8) . ?
C36 C37 1.385(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.351(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.380(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.381(9) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.455(14) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.374(14) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.446(12) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
