#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:24:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179244 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/64/4316434.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_4316434
loop_
_publ_author_name
'Jheng-Hong Wang'
'Chien-Hong Chen'
_publ_section_title
;
 New Members of the {Fe(NO)2}10 Dinitrosyliron Complexes Bound with
 [Thiolate, Thiolate] and [Amide, Amide] Ligations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7644
_journal_page_last               7646
_journal_paper_doi               10.1021/ic101126v
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C62 H48 Fe N4 O2 P2 S4'
_chemical_formula_sum            'C62 H48 Fe N4 O2 P2 S4'
_chemical_formula_weight         1127.07
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.0940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6617(2)
_cell_length_b                   36.6398(6)
_cell_length_c                   14.0069(3)
_cell_measurement_reflns_used    27004
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.037
_cell_volume                     5440.77(18)
_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 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17171
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.9648
_exptl_absorpt_correction_T_min  0.8397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            'brown (dark)'
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         9448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0563P)²+2.3964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1354
_reflns_number_gt                5343
_reflns_number_total             9448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101126v_si_004_1.cif
_cod_data_source_block           complex1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4316434
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0188(4) 0.08615(11) 0.7376(3) 0.0437(10) Uani 1 1 d . . .
C2 C -0.1661(4) 0.05843(12) 0.7063(3) 0.0470(11) Uani 1 1 d . . .
C3 C -0.2952(4) 0.05173(13) 0.7066(4) 0.0588(13) Uani 1 1 d . . .
H3 H -0.3455 0.0672 0.7413 0.071 Uiso 1 1 calc R . .
C4 C -0.3484(5) 0.02256(15) 0.6563(4) 0.0675(15) Uani 1 1 d . . .
H4 H -0.4358 0.0178 0.6571 0.081 Uiso 1 1 calc R . .
C5 C -0.2773(5) 0.00008(16) 0.6046(4) 0.0723(16) Uani 1 1 d . . .
H5 H -0.3169 -0.0198 0.5699 0.087 Uiso 1 1 calc R . .
C6 C -0.1506(5) 0.00573(14) 0.6021(4) 0.0674(14) Uani 1 1 d . . .
H6 H -0.1023 -0.0100 0.5664 0.081 Uiso 1 1 calc R . .
C7 C -0.0942(4) 0.03527(12) 0.6536(3) 0.0458(11) Uani 1 1 d . . .
C8 C 0.4857(4) 0.17582(12) 0.6628(3) 0.0411(10) Uani 1 1 d . . .
C9 C 0.6450(4) 0.20576(12) 0.6102(3) 0.0459(11) Uani 1 1 d . . .
C10 C 0.7061(5) 0.23220(14) 0.5600(3) 0.0602(14) Uani 1 1 d . . .
H10 H 0.6596 0.2509 0.5252 0.072 Uiso 1 1 calc R . .
C11 C 0.8355(6) 0.23050(17) 0.5621(4) 0.0707(16) Uani 1 1 d . . .
H11 H 0.8783 0.2487 0.5297 0.085 Uiso 1 1 calc R . .
C12 C 0.9043(5) 0.20289(18) 0.6104(4) 0.0735(17) Uani 1 1 d . . .
H12 H 0.9933 0.2025 0.6101 0.088 Uiso 1 1 calc R . .
C13 C 0.8459(4) 0.17575(15) 0.6593(3) 0.0625(14) Uani 1 1 d . . .
H13 H 0.8928 0.1566 0.6917 0.075 Uiso 1 1 calc R . .
C14 C 0.7151(4) 0.17805(13) 0.6584(3) 0.0458(11) Uani 1 1 d . . .
C15 C 0.3189(3) 0.20219(11) 0.3383(3) 0.0385(10) Uani 1 1 d . . .
C16 C 0.2497(4) 0.22949(13) 0.2883(3) 0.0522(12) Uani 1 1 d . . .
H16 H 0.2664 0.2357 0.2250 0.063 Uiso 1 1 calc R . .
C17 C 0.1566(4) 0.24759(14) 0.3308(3) 0.0570(13) Uani 1 1 d . . .
H17 H 0.1088 0.2661 0.2963 0.068 Uiso 1 1 calc R . .
C18 C 0.1330(4) 0.23913(14) 0.4211(3) 0.0570(13) Uani 1 1 d . . .
H18 H 0.0685 0.2518 0.4494 0.068 Uiso 1 1 calc R . .
C19 C 0.2004(4) 0.21267(14) 0.4724(3) 0.0613(14) Uani 1 1 d . . .
H19 H 0.1834 0.2072 0.5360 0.074 Uiso 1 1 calc R . .
C20 C 0.2945(4) 0.19369(13) 0.4310(3) 0.0489(11) Uani 1 1 d . . .
H20 H 0.3415 0.1751 0.4661 0.059 Uiso 1 1 calc R . .
C21 C 0.4116(4) 0.17486(11) 0.1610(3) 0.0434(10) Uani 1 1 d . . .
C22 C 0.2886(4) 0.16834(13) 0.1218(3) 0.0551(12) Uani 1 1 d . . .
H22 H 0.2225 0.1679 0.1622 0.066 Uiso 1 1 calc R . .
C23 C 0.2618(5) 0.16254(14) 0.0245(4) 0.0659(14) Uani 1 1 d . . .
H23 H 0.1772 0.1587 -0.0024 0.079 Uiso 1 1 calc R . .
C24 C 0.3584(6) 0.16227(13) -0.0335(4) 0.0680(15) Uani 1 1 d . . .
H24 H 0.3401 0.1580 -0.1004 0.082 Uiso 1 1 calc R . .
C25 C 0.4813(5) 0.16815(14) 0.0043(3) 0.0668(14) Uani 1 1 d . . .
H25 H 0.5475 0.1674 -0.0360 0.080 Uiso 1 1 calc R . .
C26 C 0.5078(4) 0.17509(13) 0.1012(3) 0.0553(12) Uani 1 1 d . . .
H26 H 0.5920 0.1800 0.1272 0.066 Uiso 1 1 calc R . .
C27 C 0.5848(3) 0.20992(11) 0.3062(3) 0.0367(10) Uani 1 1 d . . .
C28 C 0.5687(4) 0.24731(13) 0.3016(3) 0.0500(12) Uani 1 1 d . . .
H28 H 0.4864 0.2576 0.2967 0.060 Uiso 1 1 calc R . .
C29 C 0.6741(4) 0.26974(14) 0.3043(3) 0.0608(13) Uani 1 1 d . . .
H29 H 0.6639 0.2955 0.3008 0.073 Uiso 1 1 calc R . .
C30 C 0.7921(4) 0.25498(15) 0.3120(3) 0.0577(13) Uani 1 1 d . . .
H30 H 0.8635 0.2705 0.3118 0.069 Uiso 1 1 calc R . .
C31 C 0.8086(4) 0.21824(15) 0.3199(3) 0.0561(13) Uani 1 1 d . . .
H31 H 0.8914 0.2083 0.3279 0.067 Uiso 1 1 calc R . .
C32 C 0.7049(4) 0.19531(13) 0.3162(3) 0.0485(11) Uani 1 1 d . . .
H32 H 0.7163 0.1696 0.3206 0.058 Uiso 1 1 calc R . .
C33 C 0.4878(4) 0.13728(11) 0.3408(3) 0.0412(10) Uani 1 1 d . . .
C34 C 0.5483(4) 0.13484(13) 0.4336(3) 0.0536(12) Uani 1 1 d . . .
H34 H 0.5705 0.1564 0.4692 0.064 Uiso 1 1 calc R . .
C35 C 0.5760(5) 0.10107(15) 0.4735(4) 0.0642(14) Uani 1 1 d . . .
H35 H 0.6161 0.0992 0.5372 0.077 Uiso 1 1 calc R . .
C36 C 0.5457(5) 0.07025(14) 0.4212(4) 0.0639(14) Uani 1 1 d . . .
H36 H 0.5667 0.0470 0.4485 0.077 Uiso 1 1 calc R . .
C37 C 0.4855(5) 0.07230(14) 0.3301(4) 0.0653(14) Uani 1 1 d . . .
H37 H 0.4643 0.0506 0.2950 0.078 Uiso 1 1 calc R . .
C38 C 0.4556(4) 0.10594(13) 0.2891(3) 0.0513(12) Uani 1 1 d . . .
H38 H 0.4134 0.1075 0.2259 0.062 Uiso 1 1 calc R . .
C39 C 0.8974(4) 0.12728(13) 0.0913(3) 0.0453(11) Uani 1 1 d . . .
C40 C 0.9227(4) 0.15982(14) 0.1388(4) 0.0570(13) Uani 1 1 d . . .
H40 H 0.9466 0.1598 0.2061 0.068 Uiso 1 1 calc R . .
C41 C 0.9136(5) 0.19240(15) 0.0896(4) 0.0706(15) Uani 1 1 d . . .
H41 H 0.9305 0.2148 0.1228 0.085 Uiso 1 1 calc R . .
C42 C 0.8801(5) 0.19243(18) -0.0072(5) 0.0782(17) Uani 1 1 d . . .
H42 H 0.8743 0.2149 -0.0413 0.094 Uiso 1 1 calc R . .
C43 C 0.8548(5) 0.1604(2) -0.0553(4) 0.0770(17) Uani 1 1 d . . .
H43 H 0.8311 0.1609 -0.1226 0.092 Uiso 1 1 calc R . .
C44 C 0.8631(4) 0.12725(15) -0.0075(4) 0.0641(14) Uani 1 1 d . . .
H44 H 0.8458 0.1050 -0.0413 0.077 Uiso 1 1 calc R . .
C45 C 1.0351(4) 0.05820(13) 0.1016(3) 0.0469(11) Uani 1 1 d . . .
C46 C 1.0985(5) 0.07178(15) 0.0283(4) 0.0725(16) Uani 1 1 d . . .
H46 H 1.0801 0.0956 0.0042 0.087 Uiso 1 1 calc R . .
C47 C 1.1890(5) 0.05080(17) -0.0103(4) 0.0815(17) Uani 1 1 d . . .
H47 H 1.2324 0.0603 -0.0606 0.098 Uiso 1 1 calc R . .
C48 C 1.2156(5) 0.01683(17) 0.0237(4) 0.0693(15) Uani 1 1 d . . .
H48 H 1.2793 0.0028 -0.0017 0.083 Uiso 1 1 calc R . .
C49 C 1.1513(5) 0.00255(15) 0.0943(4) 0.0753(16) Uani 1 1 d . . .
H49 H 1.1685 -0.0216 0.1166 0.090 Uiso 1 1 calc R . .
C50 C 1.0609(5) 0.02340(15) 0.1334(4) 0.0695(15) Uani 1 1 d . . .
H50 H 1.0165 0.0134 0.1827 0.083 Uiso 1 1 calc R . .
C51 C 0.9762(4) 0.09386(12) 0.2784(3) 0.0456(11) Uani 1 1 d . . .
C52 C 1.1042(4) 0.09446(13) 0.3085(4) 0.0606(13) Uani 1 1 d . . .
H52 H 1.1631 0.0887 0.2644 0.073 Uiso 1 1 calc R . .
C53 C 1.1467(5) 0.10338(14) 0.4024(4) 0.0681(15) Uani 1 1 d . . .
H53 H 1.2346 0.1032 0.4228 0.082 Uiso 1 1 calc R . .
C54 C 1.0633(6) 0.11236(15) 0.4656(4) 0.0741(16) Uani 1 1 d . . .
H54 H 1.0930 0.1191 0.5295 0.089 Uiso 1 1 calc R . .
C55 C 0.9363(6) 0.11166(16) 0.4370(4) 0.0766(16) Uani 1 1 d . . .
H55 H 0.8783 0.1176 0.4817 0.092 Uiso 1 1 calc R . .
C56 C 0.8918(5) 0.10238(14) 0.3439(3) 0.0610(13) Uani 1 1 d . . .
H56 H 0.8036 0.1018 0.3248 0.073 Uiso 1 1 calc R . .
C57 C 0.7737(4) 0.06015(12) 0.1537(3) 0.0442(11) Uani 1 1 d . . .
C58 C 0.7701(4) 0.02958(14) 0.2121(4) 0.0603(13) Uani 1 1 d . . .
H58 H 0.8415 0.0238 0.2560 0.072 Uiso 1 1 calc R . .
C59 C 0.6649(5) 0.00739(14) 0.2075(4) 0.0665(14) Uani 1 1 d . . .
H59 H 0.6640 -0.0137 0.2469 0.080 Uiso 1 1 calc R . .
C60 C 0.5609(5) 0.01653(15) 0.1444(4) 0.0646(14) Uani 1 1 d . . .
H60 H 0.4880 0.0015 0.1401 0.077 Uiso 1 1 calc R . .
C61 C 0.5619(4) 0.04695(16) 0.0882(3) 0.0624(14) Uani 1 1 d . . .
H61 H 0.4893 0.0530 0.0459 0.075 Uiso 1 1 calc R . .
C62 C 0.6672(4) 0.06898(13) 0.0922(3) 0.0504(12) Uani 1 1 d . . .
H62 H 0.6669 0.0901 0.0529 0.061 Uiso 1 1 calc R . .
Fe1 Fe 0.32952(5) 0.103361(17) 0.73140(4) 0.04303(19) Uani 1 1 d . . .
S1 S 0.12852(11) 0.11865(4) 0.77706(9) 0.0569(3) Uani 1 1 d . . .
S2 S 0.06021(11) 0.04974(3) 0.66494(9) 0.0533(3) Uani 1 1 d . . .
S3 S 0.33473(10) 0.16393(3) 0.68273(8) 0.0481(3) Uani 1 1 d . . .
S4 S 0.61415(10) 0.14860(3) 0.71090(8) 0.0501(3) Uani 1 1 d . . .
P1 P 0.44864(10) 0.18091(3) 0.28806(8) 0.0391(3) Uani 1 1 d . . .
P2 P 0.91933(10) 0.08479(3) 0.15527(8) 0.0450(3) Uani 1 1 d . . .
N1 N 0.3328(3) 0.07594(11) 0.6387(3) 0.0557(10) Uani 1 1 d . . .
N2 N 0.4275(4) 0.09288(11) 0.8259(3) 0.0553(10) Uani 1 1 d . . .
N3 N -0.1005(3) 0.08705(10) 0.7544(3) 0.0527(10) Uani 1 1 d . . .
N4 N 0.5153(3) 0.20436(10) 0.6141(2) 0.0457(9) Uani 1 1 d . . .
O1 O 0.3498(4) 0.05249(12) 0.5824(3) 0.0909(13) Uani 1 1 d . . .
O2 O 0.5084(4) 0.08056(12) 0.8835(3) 0.0944(13) Uani 1 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 0.0033 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
N3 C1 S1 124.2(3) . . ?
N3 C1 S2 115.3(3) . . ?
S1 C1 S2 120.4(2) . . ?
N3 C2 C3 125.1(4) . . ?
N3 C2 C7 115.7(4) . . ?
C3 C2 C7 119.2(4) . . ?
C4 C3 C2 119.3(5) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 121.1(5) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 121.5(5) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 118.3(5) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C6 C7 C2 120.6(4) . . ?
C6 C7 S2 129.8(4) . . ?
C2 C7 S2 109.6(3) . . ?
N4 C8 S3 124.8(3) . . ?
N4 C8 S4 115.5(3) . . ?
S3 C8 S4 119.7(2) . . ?
N4 C9 C14 116.1(4) . . ?
N4 C9 C10 124.3(4) . . ?
C14 C9 C10 119.6(4) . . ?
C11 C10 C9 118.5(5) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 C12 121.4(5) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 121.4(5) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C14 116.8(5) . . ?
C12 C13 H13 121.6 . . ?
C14 C13 H13 121.6 . . ?
C9 C14 C13 122.2(4) . . ?
C9 C14 S4 109.4(3) . . ?
C13 C14 S4 128.3(4) . . ?
C20 C15 C16 119.5(4) . . ?
C20 C15 P1 119.9(3) . . ?
C16 C15 P1 120.4(3) . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 121.0(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 119.8(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 119.4(4) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C26 119.3(4) . . ?
C22 C21 P1 120.9(3) . . ?
C26 C21 P1 119.8(3) . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 119.6(5) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 120.9(5) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 119.6(5) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C21 120.3(4) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C28 C27 C32 119.9(4) . . ?
C28 C27 P1 119.0(3) . . ?
C32 C27 P1 120.8(3) . . ?
C27 C28 C29 119.2(4) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C30 C29 C28 120.3(5) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 120.6(4) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 120.1(4) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 119.8(4) . . ?
C27 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C38 C33 C34 120.1(4) . . ?
C38 C33 P1 119.4(3) . . ?
C34 C33 P1 120.5(3) . . ?
C35 C34 C33 119.7(4) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 119.8(5) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C37 C36 C35 121.1(5) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 120.1(5) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 119.3(4) . . ?
C37 C38 H38 120.4 . . ?
C33 C38 H38 120.4 . . ?
C40 C39 C44 119.8(4) . . ?
C40 C39 P2 120.0(4) . . ?
C44 C39 P2 120.0(4) . . ?
C41 C40 C39 120.6(5) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C42 C41 C40 119.7(5) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C43 120.4(5) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C44 121.1(5) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C43 C44 C39 118.4(5) . . ?
C43 C44 H44 120.8 . . ?
C39 C44 H44 120.8 . . ?
C50 C45 C46 118.7(4) . . ?
C50 C45 P2 119.4(3) . . ?
C46 C45 P2 121.8(4) . . ?
C45 C46 C47 120.4(5) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C48 C47 C46 120.1(5) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 120.3(5) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C48 C49 C50 119.9(5) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C45 C50 C49 120.6(5) . . ?
C45 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C52 C51 C56 118.9(4) . . ?
C52 C51 P2 121.1(4) . . ?
C56 C51 P2 120.0(3) . . ?
C51 C52 C53 120.4(5) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C54 C53 C52 120.3(5) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 119.9(5) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 120.6(5) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C55 C56 C51 119.8(5) . . ?
C55 C56 H56 120.1 . . ?
C51 C56 H56 120.1 . . ?
C62 C57 C58 118.7(4) . . ?
C62 C57 P2 122.7(3) . . ?
C58 C57 P2 118.5(3) . . ?
C59 C58 C57 121.4(5) . . ?
C59 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?
C58 C59 C60 118.6(5) . . ?
C58 C59 H59 120.7 . . ?
C60 C59 H59 120.7 . . ?
C61 C60 C59 120.8(5) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C60 C61 C62 120.7(5) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
C61 C62 C57 119.8(4) . . ?
C61 C62 H62 120.1 . . ?
C57 C62 H62 120.1 . . ?
N2 Fe1 N1 115.34(19) . . ?
N2 Fe1 S3 115.26(14) . . ?
N1 Fe1 S3 110.41(14) . . ?
N2 Fe1 S1 110.76(13) . . ?
N1 Fe1 S1 116.96(13) . . ?
S3 Fe1 S1 84.48(5) . . ?
C1 S1 Fe1 110.71(15) . . ?
C7 S2 C1 89.5(2) . . ?
C8 S3 Fe1 109.97(15) . . ?
C14 S4 C8 88.7(2) . . ?
C33 P1 C27 108.7(2) . . ?
C33 P1 C15 112.41(19) . . ?
C27 P1 C15 109.43(19) . . ?
C33 P1 C21 108.4(2) . . ?
C27 P1 C21 107.63(19) . . ?
C15 P1 C21 110.16(19) . . ?
C57 P2 C51 107.9(2) . . ?
C57 P2 C45 110.7(2) . . ?
C51 P2 C45 109.0(2) . . ?
C57 P2 C39 111.3(2) . . ?
C51 P2 C39 109.3(2) . . ?
C45 P2 C39 108.6(2) . . ?
O1 N1 Fe1 168.3(4) . . ?
O2 N2 Fe1 167.6(4) . . ?
C1 N3 C2 109.8(4) . . ?
C8 N4 C9 110.3(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
C1 N3 1.318(5) . ?
C1 S1 1.719(4) . ?
C1 S2 1.762(4) . ?
C2 N3 1.393(5) . ?
C2 C3 1.399(6) . ?
C2 C7 1.405(6) . ?
C3 C4 1.369(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.401(6) . ?
C6 H6 0.9500 . ?
C7 S2 1.720(4) . ?
C8 N4 1.306(5) . ?
C8 S3 1.719(4) . ?
C8 S4 1.769(4) . ?
C9 N4 1.390(5) . ?
C9 C14 1.392(6) . ?
C9 C10 1.399(6) . ?
C10 C11 1.378(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(6) . ?
C13 H13 0.9500 . ?
C14 S4 1.742(4) . ?
C15 C20 1.386(5) . ?
C15 C16 1.388(5) . ?
C15 P1 1.795(4) . ?
C16 C17 1.380(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.353(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.364(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.387(6) . ?
C21 C26 1.391(6) . ?
C21 P1 1.795(4) . ?
C22 C23 1.379(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.382(6) . ?
C27 C32 1.381(5) . ?
C27 P1 1.796(4) . ?
C28 C29 1.390(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.363(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.361(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.382(6) . ?
C33 C34 1.391(6) . ?
C33 P1 1.792(4) . ?
C34 C35 1.377(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.366(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.367(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.378(6) . ?
C39 C44 1.394(6) . ?
C39 P2 1.799(5) . ?
C40 C41 1.377(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.364(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.365(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(7) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.369(6) . ?
C45 C46 1.380(6) . ?
C45 P2 1.799(4) . ?
C46 C47 1.388(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.351(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.366(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.387(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.385(6) . ?
C51 C56 1.386(6) . ?
C51 P2 1.798(4) . ?
C52 C53 1.384(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.361(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.370(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.383(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C62 1.389(6) . ?
C57 C58 1.390(6) . ?
C57 P2 1.794(4) . ?
C58 C59 1.381(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.384(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.365(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.379(6) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
Fe1 N2 1.642(4) . ?
Fe1 N1 1.645(4) . ?
Fe1 S3 2.3240(13) . ?
Fe1 S1 2.3679(13) . ?
N1 O1 1.193(4) . ?
N2 O2 1.205(4) . ?
