#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:00:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178764 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/18/4101835.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_4101835
loop_
_publ_author_name
'Dafa Chen'
'Rosario Scopelliti'
'Xile Hu'
_publ_section_title
;
 Synthesis and Reactivity of Iron Acyl Complexes Modeling the Active Site
 of [Fe]-Hydrogenase
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              928
_journal_page_last               929
_journal_paper_doi               10.1021/ja9100485
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C28 H24 Fe N O3 P S'
_chemical_formula_sum            'C28 H24 Fe N O3 P S'
_chemical_formula_weight         541.36
_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                 103.027(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4641(5)
_cell_length_b                   17.3380(8)
_cell_length_c                   13.0286(6)
_cell_measurement_reflns_used    8781
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.2700
_cell_measurement_theta_min      2.8329
_cell_volume                     2523.0(2)
_computing_cell_refinement
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) 
(compiled May  6 2009,17:20:42) 
;
_computing_data_collection
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) 
(compiled May  6 2009,17:20:42) 
;
_computing_data_reduction
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) 
(compiled May  6 2009,17:20:42) 
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 8.2812
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Oxford Diffraction, KM4/Sapphire CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19385
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) 
(compiled May  6 2009,17:20:42) 
empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0478P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                3915
_reflns_number_total             5112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9100485_si_003.cif
_cod_data_source_block           cdf320
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4101835
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
Fe1 Fe 0.12082(3) 0.170605(19) 0.19594(2) 0.01804(10) Uani 1 1 d . . .
S1 S -0.04143(6) 0.22898(4) 0.08016(5) 0.03035(16) Uani 1 1 d . . .
P1 P 0.02766(5) 0.20209(3) 0.33379(4) 0.01714(14) Uani 1 1 d . . .
O1 O 0.02823(18) 0.01419(11) 0.17211(14) 0.0431(5) Uani 1 1 d . . .
O2 O 0.33777(17) 0.11608(12) 0.33853(15) 0.0445(5) Uani 1 1 d . . .
O3 O 0.31223(18) 0.16682(12) 0.09004(15) 0.0460(5) Uani 1 1 d . . .
N1 N 0.16091(17) 0.28130(11) 0.17312(14) 0.0222(4) Uani 1 1 d . . .
C1 C 0.0576(2) 0.30569(15) 0.10716(18) 0.0270(6) Uani 1 1 d . . .
C2 C 0.0424(3) 0.37998(16) 0.0704(2) 0.0424(7) Uani 1 1 d . . .
H2 H -0.0317 0.3964 0.0274 0.051 Uiso 1 1 calc R . .
C3 C 0.1370(3) 0.42973(17) 0.0974(2) 0.0563(10) Uani 1 1 d . . .
H3 H 0.1297 0.4813 0.0720 0.068 Uiso 1 1 calc R . .
C4 C 0.2435(3) 0.40472(17) 0.1618(2) 0.0476(8) Uani 1 1 d . . .
H4 H 0.3097 0.4389 0.1797 0.057 Uiso 1 1 calc R . .
C5 C 0.2534(2) 0.33104(16) 0.19952(18) 0.0323(6) Uani 1 1 d . . .
C6 C 0.3677(2) 0.30197(19) 0.2692(2) 0.0430(7) Uani 1 1 d . . .
H6A H 0.3513 0.2822 0.3350 0.065 Uiso 1 1 calc R . .
H6B H 0.4256 0.3443 0.2850 0.065 Uiso 1 1 calc R . .
H6C H 0.4006 0.2605 0.2331 0.065 Uiso 1 1 calc R . .
C7 C 0.0418(2) 0.30470(14) 0.36341(17) 0.0215(5) Uani 1 1 d . . .
C8 C 0.1478(2) 0.33447(15) 0.42226(18) 0.0279(6) Uani 1 1 d . . .
H8 H 0.2100 0.3003 0.4547 0.034 Uiso 1 1 calc R . .
C9 C 0.1648(3) 0.41299(16) 0.4347(2) 0.0372(7) Uani 1 1 d . . .
H9 H 0.2382 0.4324 0.4756 0.045 Uiso 1 1 calc R . .
C10 C 0.0757(3) 0.46332(16) 0.3880(2) 0.0438(7) Uani 1 1 d . . .
H10 H 0.0866 0.5174 0.3976 0.053 Uiso 1 1 calc R . .
C11 C -0.0286(3) 0.43480(16) 0.3277(2) 0.0475(8) Uani 1 1 d . . .
H11 H -0.0895 0.4694 0.2940 0.057 Uiso 1 1 calc R . .
C12 C -0.0469(2) 0.35574(15) 0.3151(2) 0.0333(6) Uani 1 1 d . . .
H12 H -0.1200 0.3367 0.2733 0.040 Uiso 1 1 calc R . .
C13 C -0.1328(2) 0.18252(13) 0.31588(17) 0.0204(5) Uani 1 1 d . . .
C14 C -0.1928(2) 0.20842(15) 0.39044(19) 0.0300(6) Uani 1 1 d . . .
H14 H -0.1511 0.2370 0.4496 0.036 Uiso 1 1 calc R . .
C15 C -0.3134(2) 0.19276(17) 0.3788(2) 0.0386(7) Uani 1 1 d . . .
H15 H -0.3543 0.2113 0.4297 0.046 Uiso 1 1 calc R . .
C16 C -0.3751(2) 0.15042(16) 0.2937(2) 0.0359(6) Uani 1 1 d . . .
H16 H -0.4576 0.1391 0.2871 0.043 Uiso 1 1 calc R . .
C17 C -0.3170(2) 0.12479(15) 0.2188(2) 0.0299(6) Uani 1 1 d . . .
H17 H -0.3594 0.0966 0.1596 0.036 Uiso 1 1 calc R . .
C18 C -0.1959(2) 0.14027(14) 0.22990(17) 0.0237(5) Uani 1 1 d . . .
H18 H -0.1556 0.1219 0.1785 0.028 Uiso 1 1 calc R . .
C19 C 0.0852(2) 0.15424(13) 0.46183(16) 0.0200(5) Uani 1 1 d . . .
C20 C 0.0909(2) 0.19050(15) 0.55794(17) 0.0275(6) Uani 1 1 d . . .
H20 H 0.0698 0.2434 0.5597 0.033 Uiso 1 1 calc R . .
C21 C 0.1272(2) 0.14981(16) 0.65131(18) 0.0326(6) Uani 1 1 d . . .
H21 H 0.1317 0.1752 0.7167 0.039 Uiso 1 1 calc R . .
C22 C 0.1570(2) 0.07314(16) 0.65004(19) 0.0332(6) Uani 1 1 d . . .
H22 H 0.1818 0.0457 0.7144 0.040 Uiso 1 1 calc R . .
C23 C 0.1506(2) 0.03625(16) 0.55569(19) 0.0314(6) Uani 1 1 d . . .
H23 H 0.1702 -0.0169 0.5546 0.038 Uiso 1 1 calc R . .
C24 C 0.1156(2) 0.07688(14) 0.46168(18) 0.0251(5) Uani 1 1 d . . .
H24 H 0.1125 0.0513 0.3966 0.030 Uiso 1 1 calc R . .
C25 C 0.0633(2) 0.07655(15) 0.18256(17) 0.0262(6) Uani 1 1 d . . .
C26 C 0.2555(2) 0.14000(14) 0.28544(18) 0.0243(5) Uani 1 1 d . . .
C27 C 0.2063(2) 0.14858(15) 0.07982(19) 0.0299(6) Uani 1 1 d . . .
C28 C 0.1464(3) 0.1081(2) -0.0187(2) 0.0530(9) Uani 1 1 d . . .
H28A H 0.1991 0.1085 -0.0685 0.080 Uiso 1 1 calc R . .
H28B H 0.0713 0.1344 -0.0503 0.080 Uiso 1 1 calc R . .
H28C H 0.1295 0.0546 -0.0023 0.080 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'
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
C25 Fe1 C26 92.24(11) . . ?
C25 Fe1 N1 165.12(9) . . ?
C26 Fe1 N1 100.75(10) . . ?
C25 Fe1 C27 89.13(11) . . ?
C26 Fe1 C27 86.48(10) . . ?
N1 Fe1 C27 84.48(9) . . ?
C25 Fe1 S1 96.40(8) . . ?
C26 Fe1 S1 171.32(8) . . ?
N1 Fe1 S1 70.58(6) . . ?
C27 Fe1 S1 92.78(8) . . ?
C25 Fe1 P1 93.81(8) . . ?
C26 Fe1 P1 92.57(7) . . ?
N1 Fe1 P1 92.85(5) . . ?
C27 Fe1 P1 176.94(8) . . ?
S1 Fe1 P1 87.72(2) . . ?
C1 S1 Fe1 79.17(8) . . ?
C7 P1 C13 104.27(11) . . ?
C7 P1 C19 104.54(10) . . ?
C13 P1 C19 100.10(10) . . ?
C7 P1 Fe1 110.79(7) . . ?
C13 P1 Fe1 118.38(7) . . ?
C19 P1 Fe1 117.04(8) . . ?
C5 N1 C1 118.9(2) . . ?
C5 N1 Fe1 139.87(18) . . ?
C1 N1 Fe1 101.20(15) . . ?
N1 C1 C2 122.4(2) . . ?
N1 C1 S1 109.03(17) . . ?
C2 C1 S1 128.6(2) . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 120.6(3) . . ?
N1 C5 C6 117.9(2) . . ?
C4 C5 C6 121.5(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 118.4(2) . . ?
C8 C7 P1 120.49(19) . . ?
C12 C7 P1 120.43(18) . . ?
C9 C8 C7 121.1(2) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.9(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C11 120.0(3) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C18 118.9(2) . . ?
C14 C13 P1 119.55(18) . . ?
C18 C13 P1 121.52(17) . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.6(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 119.8(2) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C13 120.7(2) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C24 C19 C20 118.6(2) . . ?
C24 C19 P1 118.18(16) . . ?
C20 C19 P1 123.06(18) . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.5(2) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.9(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 119.9(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 120.8(2) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
O1 C25 Fe1 177.9(2) . . ?
O2 C26 Fe1 175.3(2) . . ?
O3 C27 C28 117.8(2) . . ?
O3 C27 Fe1 120.28(19) . . ?
C28 C27 Fe1 121.9(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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
Fe1 C25 1.753(3) . ?
Fe1 C26 1.793(3) . ?
Fe1 N1 2.0111(19) . ?
Fe1 C27 2.016(2) . ?
Fe1 S1 2.3441(7) . ?
Fe1 P1 2.3513(6) . ?
S1 C1 1.733(3) . ?
P1 C7 1.820(2) . ?
P1 C13 1.833(2) . ?
P1 C19 1.847(2) . ?
O1 C25 1.151(3) . ?
O2 C26 1.116(3) . ?
O3 C27 1.232(3) . ?
N1 C5 1.350(3) . ?
N1 C1 1.364(3) . ?
C1 C2 1.371(4) . ?
C2 C3 1.368(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.502(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.383(3) . ?
C7 C12 1.387(3) . ?
C8 C9 1.380(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.367(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.385(3) . ?
C13 C18 1.396(3) . ?
C14 C15 1.384(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.386(3) . ?
C19 C20 1.389(3) . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.373(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C27 C28 1.489(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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
C25 Fe1 S1 C1 -173.56(11) . . . . ?
N1 Fe1 S1 C1 -0.97(10) . . . . ?
C27 Fe1 S1 C1 -84.12(11) . . . . ?
P1 Fe1 S1 C1 92.86(8) . . . . ?
C25 Fe1 P1 C7 -170.63(11) . . . . ?
C26 Fe1 P1 C7 96.96(11) . . . . ?
N1 Fe1 P1 C7 -3.94(10) . . . . ?
S1 Fe1 P1 C7 -74.36(8) . . . . ?
C25 Fe1 P1 C13 -50.30(12) . . . . ?
C26 Fe1 P1 C13 -142.72(12) . . . . ?
N1 Fe1 P1 C13 116.38(10) . . . . ?
S1 Fe1 P1 C13 45.97(9) . . . . ?
C25 Fe1 P1 C19 69.68(11) . . . . ?
C26 Fe1 P1 C19 -22.74(12) . . . . ?
N1 Fe1 P1 C19 -123.64(10) . . . . ?
S1 Fe1 P1 C19 165.94(8) . . . . ?
C25 Fe1 N1 C5 -145.9(4) . . . . ?
C26 Fe1 N1 C5 4.4(3) . . . . ?
C27 Fe1 N1 C5 -80.9(3) . . . . ?
S1 Fe1 N1 C5 -175.8(3) . . . . ?
P1 Fe1 N1 C5 97.6(2) . . . . ?
C25 Fe1 N1 C1 31.2(4) . . . . ?
C26 Fe1 N1 C1 -178.50(15) . . . . ?
C27 Fe1 N1 C1 96.15(16) . . . . ?
S1 Fe1 N1 C1 1.23(13) . . . . ?
P1 Fe1 N1 C1 -85.34(14) . . . . ?
C5 N1 C1 C2 -3.0(4) . . . . ?
Fe1 N1 C1 C2 179.2(2) . . . . ?
C5 N1 C1 S1 176.17(17) . . . . ?
Fe1 N1 C1 S1 -1.66(17) . . . . ?
Fe1 S1 C1 N1 1.42(15) . . . . ?
Fe1 S1 C1 C2 -179.5(3) . . . . ?
N1 C1 C2 C3 3.2(4) . . . . ?
S1 C1 C2 C3 -175.8(2) . . . . ?
C1 C2 C3 C4 -1.2(5) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C1 N1 C5 C4 0.7(4) . . . . ?
Fe1 N1 C5 C4 177.4(2) . . . . ?
C1 N1 C5 C6 -177.9(2) . . . . ?
Fe1 N1 C5 C6 -1.2(4) . . . . ?
C3 C4 C5 N1 1.3(4) . . . . ?
C3 C4 C5 C6 179.8(3) . . . . ?
C13 P1 C7 C8 153.33(19) . . . . ?
C19 P1 C7 C8 48.7(2) . . . . ?
Fe1 P1 C7 C8 -78.26(19) . . . . ?
C13 P1 C7 C12 -36.0(2) . . . . ?
C19 P1 C7 C12 -140.7(2) . . . . ?
Fe1 P1 C7 C12 92.4(2) . . . . ?
C12 C7 C8 C9 1.3(4) . . . . ?
P1 C7 C8 C9 172.16(19) . . . . ?
C7 C8 C9 C10 -0.2(4) . . . . ?
C8 C9 C10 C11 -1.2(4) . . . . ?
C9 C10 C11 C12 1.5(5) . . . . ?
C8 C7 C12 C11 -1.0(4) . . . . ?
P1 C7 C12 C11 -171.9(2) . . . . ?
C10 C11 C12 C7 -0.4(4) . . . . ?
C7 P1 C13 C14 -49.0(2) . . . . ?
C19 P1 C13 C14 58.9(2) . . . . ?
Fe1 P1 C13 C14 -172.66(16) . . . . ?
C7 P1 C13 C18 132.61(19) . . . . ?
C19 P1 C13 C18 -119.4(2) . . . . ?
Fe1 P1 C13 C18 9.0(2) . . . . ?
C18 C13 C14 C15 -0.4(4) . . . . ?
P1 C13 C14 C15 -178.8(2) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C14 C15 C16 C17 -1.2(4) . . . . ?
C15 C16 C17 C18 1.2(4) . . . . ?
C16 C17 C18 C13 -0.8(4) . . . . ?
C14 C13 C18 C17 0.4(4) . . . . ?
P1 C13 C18 C17 178.75(18) . . . . ?
C7 P1 C19 C24 -163.32(19) . . . . ?
C13 P1 C19 C24 88.9(2) . . . . ?
Fe1 P1 C19 C24 -40.4(2) . . . . ?
C7 P1 C19 C20 21.6(2) . . . . ?
C13 P1 C19 C20 -86.2(2) . . . . ?
Fe1 P1 C19 C20 144.55(18) . . . . ?
C24 C19 C20 C21 0.5(4) . . . . ?
P1 C19 C20 C21 175.56(19) . . . . ?
C19 C20 C21 C22 -0.6(4) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
C20 C19 C24 C23 0.3(4) . . . . ?
P1 C19 C24 C23 -175.04(19) . . . . ?
C22 C23 C24 C19 -0.9(4) . . . . ?
C25 Fe1 C27 O3 -133.7(2) . . . . ?
C26 Fe1 C27 O3 -41.4(2) . . . . ?
N1 Fe1 C27 O3 59.8(2) . . . . ?
S1 Fe1 C27 O3 129.9(2) . . . . ?
C25 Fe1 C27 C28 44.4(2) . . . . ?
C26 Fe1 C27 C28 136.7(2) . . . . ?
N1 Fe1 C27 C28 -122.2(2) . . . . ?
S1 Fe1 C27 C28 -52.0(2) . . . . ?
