#------------------------------------------------------------------------------
#$Date: 2018-09-02 05:31:45 +0300 (Sun, 02 Sep 2018) $
#$Revision: 210352 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/33/4303357.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_4303357
loop_
_publ_author_name
'Tsai, Ming-Che'
'Tsai, Fu-Te'
'Lu, Tsai-Te'
'Tsai, Ming-Li'
'Wei, Yin-Ching'
'Hsu, I-Jui'
'Lee, Jyh-Fu'
'Liaw, Wen-Feng'
_publ_section_title
;
 Relative Binding Affinity of Thiolate, Imidazolate, Phenoxide, and
 Nitrite Toward the {Fe(NO)2} Motif of Dinitrosyl Iron Complexes (DNICs):
 The Characteristic Pre-Edge Energy of {Fe(NO)2}9DNICs
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   19
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9579
_journal_page_last               9591
_journal_paper_doi               10.1021/ic901675p
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C42 H35 Fe N4 O4 P2 S'
_chemical_formula_sum            'C42 H35 Fe N4 O4 P2 S'
_chemical_formula_weight         809.59
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.743(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3611(17)
_cell_length_b                   25.315(5)
_cell_length_c                   17.225(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3965.1(13)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0689
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29190
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0591P)²+3.1425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1612
_reflns_number_gt                4081
_reflns_number_total             6971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901675p_si_007.cif
_cod_data_source_block           a7478b
_cod_original_cell_volume        3964.9(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4303357
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.2958(5) 0.46283(18) 0.6618(3) 0.0660(13) Uani 1 1 d . . .
C2 C 0.4261(6) 0.4593(2) 0.6382(4) 0.0914(18) Uani 1 1 d . . .
H2 H 0.5149 0.4634 0.6757 0.110 Uiso 1 1 calc R . .
C3 C 0.4261(9) 0.4496(3) 0.5582(6) 0.115(3) Uani 1 1 d . . .
H3 H 0.5149 0.4472 0.5431 0.138 Uiso 1 1 calc R . .
C4 C 0.2965(11) 0.4436(2) 0.5019(5) 0.111(2) Uani 1 1 d . . .
H4 H 0.2968 0.4371 0.4488 0.133 Uiso 1 1 calc R . .
C5 C 0.1688(8) 0.4471(2) 0.5244(4) 0.0931(18) Uani 1 1 d . . .
H5 H 0.0804 0.4432 0.4865 0.112 Uiso 1 1 calc R . .
C6 C 0.1672(6) 0.45642(19) 0.6024(3) 0.0721(14) Uani 1 1 d . . .
H6 H 0.0772 0.4585 0.6162 0.087 Uiso 1 1 calc R . .
C7 C 0.4844(4) 0.64731(17) 0.8450(2) 0.0472(10) Uani 1 1 d . . .
C8 C 0.5582(5) 0.6878(2) 0.8168(2) 0.0615(12) Uani 1 1 d . . .
H8 H 0.5268 0.7226 0.8182 0.074 Uiso 1 1 calc R . .
C9 C 0.6769(6) 0.6763(3) 0.7870(3) 0.0787(16) Uani 1 1 d . . .
H9 H 0.7273 0.7033 0.7684 0.094 Uiso 1 1 calc R . .
C10 C 0.7232(6) 0.6243(3) 0.7843(3) 0.096(2) Uani 1 1 d . . .
H10 H 0.8050 0.6166 0.7645 0.115 Uiso 1 1 calc R . .
C11 C 0.6478(7) 0.5844(3) 0.8107(3) 0.0956(19) Uani 1 1 d . . .
H11 H 0.6778 0.5496 0.8080 0.115 Uiso 1 1 calc R . .
C12 C 0.5286(5) 0.5955(2) 0.8411(3) 0.0684(13) Uani 1 1 d . . .
H12 H 0.4777 0.5683 0.8590 0.082 Uiso 1 1 calc R . .
C13 C 0.1776(4) 0.66806(17) 0.7912(2) 0.0438(10) Uani 1 1 d . . .
C14 C 0.1389(5) 0.6227(2) 0.7457(3) 0.0645(13) Uani 1 1 d . . .
H14 H 0.1866 0.5910 0.7623 0.077 Uiso 1 1 calc R . .
C15 C 0.0308(6) 0.6245(3) 0.6765(3) 0.0861(17) Uani 1 1 d . . .
H15 H 0.0040 0.5939 0.6467 0.103 Uiso 1 1 calc R . .
C16 C -0.0381(6) 0.6714(3) 0.6512(3) 0.095(2) Uani 1 1 d . . .
H16 H -0.1104 0.6728 0.6037 0.114 Uiso 1 1 calc R . .
C17 C -0.0003(6) 0.7161(3) 0.6956(3) 0.0933(18) Uani 1 1 d . . .
H17 H -0.0473 0.7478 0.6781 0.112 Uiso 1 1 calc R . .
C18 C 0.1074(5) 0.7147(2) 0.7664(3) 0.0676(13) Uani 1 1 d . . .
H18 H 0.1317 0.7452 0.7968 0.081 Uiso 1 1 calc R . .
C19 C 0.2850(4) 0.61168(16) 0.9407(2) 0.0455(10) Uani 1 1 d . . .
C20 C 0.1418(5) 0.59724(17) 0.9363(3) 0.0583(12) Uani 1 1 d . . .
H20 H 0.0668 0.6111 0.8961 0.070 Uiso 1 1 calc R . .
C21 C 0.1084(6) 0.5623(2) 0.9909(3) 0.0803(15) Uani 1 1 d . . .
H21 H 0.0112 0.5527 0.9874 0.096 Uiso 1 1 calc R . .
C22 C 0.2174(8) 0.5419(2) 1.0499(4) 0.0918(18) Uani 1 1 d . . .
H22 H 0.1942 0.5190 1.0873 0.110 Uiso 1 1 calc R . .
C23 C 0.3595(7) 0.5548(2) 1.0545(3) 0.0827(16) Uani 1 1 d . . .
H23 H 0.4337 0.5401 1.0943 0.099 Uiso 1 1 calc R . .
C24 C 0.3947(5) 0.58965(17) 1.0006(3) 0.0611(12) Uani 1 1 d . . .
H24 H 0.4925 0.5985 1.0043 0.073 Uiso 1 1 calc R . .
C25 C 0.3724(5) 0.80988(16) 1.0127(2) 0.0477(10) Uani 1 1 d . . .
C26 C 0.2694(5) 0.83343(18) 0.9527(3) 0.0617(12) Uani 1 1 d . . .
H26 H 0.2345 0.8159 0.9045 0.074 Uiso 1 1 calc R . .
C27 C 0.2177(6) 0.8831(2) 0.9639(4) 0.0799(15) Uani 1 1 d . . .
H27 H 0.1479 0.8991 0.9232 0.096 Uiso 1 1 calc R . .
C28 C 0.2687(6) 0.9090(2) 1.0347(4) 0.0822(16) Uani 1 1 d . . .
H28 H 0.2327 0.9424 1.0420 0.099 Uiso 1 1 calc R . .
C29 C 0.3714(7) 0.8863(2) 1.0946(3) 0.0874(17) Uani 1 1 d . . .
H29 H 0.4063 0.9043 1.1424 0.105 Uiso 1 1 calc R . .
C30 C 0.4236(6) 0.83701(19) 1.0843(3) 0.0762(15) Uani 1 1 d . . .
H30 H 0.4936 0.8215 1.1253 0.091 Uiso 1 1 calc R . .
C31 C 0.4325(5) 0.71016(16) 1.0922(2) 0.0493(10) Uani 1 1 d . . .
C32 C 0.2963(5) 0.69530(19) 1.1010(3) 0.0690(13) Uani 1 1 d . . .
H32 H 0.2138 0.7029 1.0605 0.083 Uiso 1 1 calc R . .
C33 C 0.2789(7) 0.6693(2) 1.1685(4) 0.0898(18) Uani 1 1 d . . .
H33 H 0.1856 0.6596 1.1734 0.108 Uiso 1 1 calc R . .
C34 C 0.4008(9) 0.6578(2) 1.2287(3) 0.0928(19) Uani 1 1 d . . .
H34 H 0.3902 0.6401 1.2743 0.111 Uiso 1 1 calc R . .
C35 C 0.5355(7) 0.6724(2) 1.2213(3) 0.0887(17) Uani 1 1 d . . .
H35 H 0.6176 0.6643 1.2618 0.106 Uiso 1 1 calc R . .
C36 C 0.5532(5) 0.69938(18) 1.1540(3) 0.0658(13) Uani 1 1 d . . .
H36 H 0.6464 0.7102 1.1505 0.079 Uiso 1 1 calc R . .
C37 C 0.6268(4) 0.75014(17) 0.9933(2) 0.0483(10) Uani 1 1 d . . .
C38 C 0.7207(5) 0.70689(19) 1.0079(3) 0.0593(12) Uani 1 1 d . . .
H38 H 0.6921 0.6763 1.0300 0.071 Uiso 1 1 calc R . .
C39 C 0.8555(5) 0.7092(2) 0.9897(3) 0.0760(15) Uani 1 1 d . . .
H39 H 0.9182 0.6802 0.9999 0.091 Uiso 1 1 calc R . .
C40 C 0.8982(6) 0.7539(3) 0.9568(3) 0.0838(17) Uani 1 1 d . . .
H40 H 0.9893 0.7552 0.9442 0.101 Uiso 1 1 calc R . .
C41 C 0.8059(6) 0.7970(2) 0.9425(3) 0.0751(15) Uani 1 1 d . . .
H41 H 0.8354 0.8274 0.9202 0.090 Uiso 1 1 calc R . .
C42 C 0.6713(5) 0.79566(19) 0.9607(2) 0.0586(12) Uani 1 1 d . . .
H42 H 0.6101 0.8251 0.9512 0.070 Uiso 1 1 calc R . .
N1 N 0.1646(6) 0.4367(2) 0.8942(3) 0.0988(16) Uani 1 1 d . A .
N2 N 0.0670(5) 0.3842(2) 0.7487(3) 0.0938(14) Uani 1 1 d . A .
N3 N -0.1642(7) 0.4932(4) 0.7330(4) 0.159(3) Uani 1 1 d . . .
N4 N 0.3365(3) 0.72006(12) 0.92340(17) 0.0445(8) Uani 1 1 d . . .
O1 O 0.2197(5) 0.4218(2) 0.9577(3) 0.1244(16) Uani 1 1 d . . .
O2 O 0.0607(6) 0.3393(2) 0.7306(3) 0.142(2) Uani 1 1 d . . .
O3A O -0.0346 0.4992 0.7215 0.137(7) Uiso 0.25 1 d P A 1
O4A O -0.192(2) 0.4404(8) 0.7241(11) 0.161(6) Uiso 0.35 1 d P A 1
O3 O -0.0591(7) 0.4960(2) 0.7872(4) 0.1141(19) Uiso 0.75 1 d P A 2
O4 O -0.1420(11) 0.4776(4) 0.6774(7) 0.173(4) Uiso 0.65 1 d P A 2
P1 P 0.32439(11) 0.66440(4) 0.87971(6) 0.0411(3) Uani 1 1 d . . .
P2 P 0.43948(11) 0.74477(4) 1.00186(6) 0.0440(3) Uani 1 1 d . . .
S1 S 0.29976(16) 0.47737(6) 0.76217(9) 0.0868(5) Uani 1 1 d . A .
Fe1 Fe 0.10396(9) 0.44130(3) 0.79413(5) 0.0827(3) 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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 C1 C6 116.6(5) . . ?
C2 C1 S1 119.4(4) . . ?
C6 C1 S1 124.0(4) . . ?
C1 C2 C3 120.6(6) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 120.6(6) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 119.2(7) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.8(7) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 122.2(5) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
C12 C7 C8 120.4(4) . . ?
C12 C7 P1 121.9(3) . . ?
C8 C7 P1 117.6(3) . . ?
C9 C8 C7 119.5(5) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.3(5) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 119.8(5) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 120.5(6) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C7 119.5(5) . . ?
C11 C12 H12 120.2 . . ?
C7 C12 H12 120.2 . . ?
C18 C13 C14 119.6(4) . . ?
C18 C13 P1 121.6(3) . . ?
C14 C13 P1 118.8(3) . . ?
C15 C14 C13 120.3(5) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.9(5) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.6(5) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 119.5(5) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C24 118.3(4) . . ?
C20 C19 P1 120.0(3) . . ?
C24 C19 P1 121.1(3) . . ?
C19 C20 C21 120.6(5) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 120.1(5) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.4(5) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.3(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C19 120.4(5) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C26 C25 C30 119.0(4) . . ?
C26 C25 P2 121.6(3) . . ?
C30 C25 P2 119.4(3) . . ?
C25 C26 C27 120.0(5) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 120.6(5) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 119.8(5) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C25 120.4(5) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C32 C31 C36 118.1(4) . . ?
C32 C31 P2 117.1(3) . . ?
C36 C31 P2 124.8(4) . . ?
C31 C32 C33 121.6(5) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C34 C33 C32 119.5(6) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C35 C34 C33 119.7(5) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.9(5) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 120.2(5) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C42 C37 C38 119.3(4) . . ?
C42 C37 P2 119.2(3) . . ?
C38 C37 P2 120.9(3) . . ?
C39 C38 C37 120.2(5) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 C38 120.3(5) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 119.9(5) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 120.7(5) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C37 119.7(5) . . ?
C41 C42 H42 120.2 . . ?
C37 C42 H42 120.2 . . ?
O1 N1 Fe1 162.8(5) . . ?
O2 N2 Fe1 165.7(5) . . ?
O4 N3 O3 114.4(9) . . ?
O4 N3 O3A 61.8(7) . . ?
O3 N3 O3A 58.5(4) . . ?
O4 N3 O4A 67.8(9) . . ?
O3 N3 O4A 104.3(11) . . ?
O3A N3 O4A 105.2(9) . . ?
P1 N4 P2 135.4(2) . . ?
N3 O3A Fe1 107.0(4) . . ?
N3 O3 Fe1 118.4(5) . . ?
N4 P1 C19 112.61(17) . . ?
N4 P1 C7 113.63(19) . . ?
C19 P1 C7 108.71(19) . . ?
N4 P1 C13 108.08(18) . . ?
C19 P1 C13 108.30(18) . . ?
C7 P1 C13 105.12(17) . . ?
N4 P2 C25 107.10(18) . . ?
N4 P2 C37 111.48(17) . . ?
C25 P2 C37 108.2(2) . . ?
N4 P2 C31 113.82(19) . . ?
C25 P2 C31 105.83(18) . . ?
C37 P2 C31 110.1(2) . . ?
C1 S1 Fe1 109.29(17) . . ?
N2 Fe1 N1 114.2(3) . . ?
N2 Fe1 O3 119.9(3) . . ?
N1 Fe1 O3 99.9(2) . . ?
N2 Fe1 O3A 107.03(19) . . ?
N1 Fe1 O3A 130.66(17) . . ?
O3 Fe1 O3A 33.39(18) . . ?
N2 Fe1 S1 109.60(17) . . ?
N1 Fe1 S1 100.58(19) . . ?
O3 Fe1 S1 110.77(18) . . ?
O3A Fe1 S1 89.71(5) . . ?
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 C2 1.377(7) . ?
C1 C6 1.392(7) . ?
C1 S1 1.760(5) . ?
C2 C3 1.399(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.344(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.367(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.382(6) . ?
C7 C8 1.386(6) . ?
C7 P1 1.793(4) . ?
C8 C9 1.362(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.389(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.371(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.369(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.370(6) . ?
C13 C14 1.388(6) . ?
C13 P1 1.796(4) . ?
C14 C15 1.369(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.365(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.386(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.373(5) . ?
C19 C24 1.387(5) . ?
C19 P1 1.791(4) . ?
C20 C21 1.381(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.358(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.354(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.370(6) . ?
C25 C30 1.393(6) . ?
C25 P2 1.789(4) . ?
C26 C27 1.377(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.367(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.359(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.367(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.372(6) . ?
C31 C36 1.383(6) . ?
C31 P2 1.800(4) . ?
C32 C33 1.379(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.378(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.349(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.388(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.389(6) . ?
C37 C38 1.389(6) . ?
C37 P2 1.799(4) . ?
C38 C39 1.371(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.367(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.378(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.369(6) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
N1 O1 1.157(6) . ?
N1 Fe1 1.686(6) . ?
N2 O2 1.176(6) . ?
N2 Fe1 1.641(6) . ?
N3 O4 1.100(10) . ?
N3 O3 1.186(7) . ?
N3 O3A 1.284(7) . ?
N3 O4A 1.366(18) . ?
N4 P1 1.589(3) . ?
N4 P2 1.590(3) . ?
O3A Fe1 2.1506(9) . ?
O3 Fe1 2.043(6) . ?
S1 Fe1 2.2306(17) . ?
