#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:53:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178539 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/45/4064594.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_4064594
loop_
_publ_author_name
'Kling, Christian'
'Leusser, Dirk'
'Stey, Thomas'
'Stalke, Dietmar'
_publ_contact_author             'Prof. Dr. D. Stalke'
_publ_section_title
;
 Flexibility First---AJanus-HeadLigand in Iron Coordination
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2461
_journal_paper_doi               10.1021/om2002014
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C40 H26 Fe2 N4 O2 P2 S4'
_chemical_formula_sum            'C40 H26 Fe2 N4 O2 P2 S4'
_chemical_formula_weight         896.57
_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                114.3770(10)
_cell_angle_beta                 95.5980(10)
_cell_angle_gamma                110.5600(10)
_cell_formula_units_Z            1
_cell_length_a                   9.3115(4)
_cell_length_b                   9.8585(4)
_cell_length_c                   11.8692(5)
_cell_measurement_reflns_used    7612
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      2.33
_cell_volume                     890.86(7)
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_collection       'APEX2 v2008.11'
_computing_data_reduction        'SAINT V7.68A'
_computing_molecular_graphics    'XSHELL in SHELXTL-97'
_computing_publication_material  'XSHELL in SHELXTL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Apex II with D8-Goniometer'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  'INCOATEC Quazar mirror optics'
_diffrn_radiation_source         'INCOATEC Mo Microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0232
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19536
_diffrn_reflns_theta_full        27.22
_diffrn_reflns_theta_max         27.22
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   'empirical / multi-scan'
_exptl_absorpt_process_details   SADABS-2008/2
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.004
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.080
_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     244
_refine_ls_number_reflns         3959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0311
_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)+(0.0339P)²+1.2725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                3478
_reflns_number_total             3959
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2002014_si_002.cif
_cod_data_source_block           CK_2
_cod_database_code               4064594
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
Fe1 Fe -0.04896(4) 0.63866(4) 0.62050(3) 0.01207(9) Uani 1 1 d .
C1 C 0.0582(3) 0.7947(3) 0.5853(2) 0.0172(5) Uani 1 1 d .
O1 O 0.1254(2) 0.9009(2) 0.56500(18) 0.0260(4) Uani 1 1 d .
C2 C -0.0619(3) 0.6401(3) 0.7968(2) 0.0206(5) Uani 1 1 d .
H2 H 0.0094 0.6164 0.8471 0.025 Uiso 1 1 calc R
C3 C -0.2087(3) 0.5216(3) 0.7004(2) 0.0212(5) Uani 1 1 d .
H3 H -0.2597 0.4006 0.6716 0.025 Uiso 1 1 calc R
C4 C -0.2721(3) 0.6074(3) 0.6542(2) 0.0214(5) Uani 1 1 d .
H4 H -0.3758 0.5569 0.5871 0.026 Uiso 1 1 calc R
C5 C -0.1648(3) 0.7768(3) 0.7223(2) 0.0221(5) Uani 1 1 d .
H5 H -0.1793 0.8669 0.7113 0.026 Uiso 1 1 calc R
C6 C -0.0341(3) 0.7977(3) 0.8113(2) 0.0210(5) Uani 1 1 d .
H6 H 0.0593 0.9044 0.8735 0.025 Uiso 1 1 calc R
P1 P 0.13795(6) 0.54329(7) 0.58929(5) 0.01179(12) Uani 1 1 d .
S1 S 0.43575(7) 0.82553(7) 0.81780(5) 0.01842(13) Uani 1 1 d .
N1 N 0.4095(2) 0.7795(2) 0.58279(18) 0.0149(4) Uani 1 1 d .
C7 C 0.3373(3) 0.7176(3) 0.6505(2) 0.0136(4) Uani 1 1 d .
C8 C 0.5507(2) 0.9208(3) 0.6610(2) 0.0123(4) Uani 1 1 d .
C9 C 0.6587(3) 1.0157(3) 0.6193(2) 0.0161(4) Uani 1 1 d .
H9 H 0.6383 0.9875 0.5307 0.019 Uiso 1 1 calc R
C10 C 0.7959(3) 1.1513(3) 0.7090(2) 0.0203(5) Uani 1 1 d .
H10 H 0.8709 1.2153 0.6811 0.024 Uiso 1 1 calc R
C11 C 0.8257(3) 1.1954(3) 0.8398(2) 0.0224(5) Uani 1 1 d .
H11 H 0.9200 1.2901 0.8997 0.027 Uiso 1 1 calc R
C12 C 0.7208(3) 1.1043(3) 0.8835(2) 0.0201(5) Uani 1 1 d .
H12 H 0.7415 1.1349 0.9726 0.024 Uiso 1 1 calc R
C13 C 0.5835(3) 0.9657(3) 0.7932(2) 0.0148(4) Uani 1 1 d .
S2 S 0.28264(8) 0.32127(8) 0.62152(6) 0.02198(14) Uani 1 1 d .
N2 N 0.1845(2) 0.4887(2) 0.80401(18) 0.0161(4) Uani 1 1 d .
C14 C 0.1933(3) 0.4549(3) 0.6873(2) 0.0138(4) Uani 1 1 d .
C15 C 0.2506(3) 0.4087(3) 0.8503(2) 0.0153(4) Uani 1 1 d .
C16 C 0.2607(3) 0.4196(3) 0.9716(2) 0.0199(5) Uani 1 1 d .
H16 H 0.2217 0.4865 1.0314 0.024 Uiso 1 1 calc R
C17 C 0.3284(3) 0.3313(3) 1.0041(2) 0.0215(5) Uani 1 1 d .
H17 H 0.3340 0.3362 1.0861 0.026 Uiso 1 1 calc R
C18 C 0.3881(3) 0.2357(3) 0.9178(2) 0.0239(5) Uani 1 1 d .
H18 H 0.4340 0.1761 0.9421 0.029 Uiso 1 1 calc R
C19 C 0.3823(3) 0.2251(3) 0.7972(2) 0.0237(5) Uani 1 1 d .
H19 H 0.4248 0.1607 0.7392 0.028 Uiso 1 1 calc R
C20 C 0.3125(3) 0.3116(3) 0.7640(2) 0.0181(5) 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
C1 Fe1 C4 121.46(10) . .
C1 Fe1 C5 91.17(10) . .
C4 Fe1 C5 39.38(10) . .
C1 Fe1 C3 157.49(10) . .
C4 Fe1 C3 39.73(10) . .
C5 Fe1 C3 66.33(10) . .
C1 Fe1 C2 131.63(11) . .
C4 Fe1 C2 66.25(9) . .
C5 Fe1 C2 66.04(9) . .
C3 Fe1 C2 39.46(10) . .
C1 Fe1 C6 96.26(10) . .
C4 Fe1 C6 66.30(9) . .
C5 Fe1 C6 39.58(9) . .
C3 Fe1 C6 66.23(10) . .
C2 Fe1 C6 39.19(10) . .
C1 Fe1 P1 89.84(8) . 2_566
C4 Fe1 P1 97.55(7) . 2_566
C5 Fe1 P1 125.40(7) . 2_566
C3 Fe1 P1 103.58(7) . 2_566
C2 Fe1 P1 138.39(7) . 2_566
C6 Fe1 P1 163.61(7) . 2_566
C1 Fe1 P1 89.78(7) . .
C4 Fe1 P1 148.48(7) . .
C5 Fe1 P1 157.76(7) . .
C3 Fe1 P1 110.67(7) . .
C2 Fe1 P1 97.20(7) . .
C6 Fe1 P1 118.27(7) . .
P1 Fe1 P1 76.81(2) 2_566 .
O1 C1 Fe1 177.1(2) . .
C6 C2 C3 108.7(2) . .
C6 C2 Fe1 70.80(13) . .
C3 C2 Fe1 70.25(13) . .
C6 C2 H2 125.6 . .
C3 C2 H2 125.6 . .
Fe1 C2 H2 125.6 . .
C2 C3 C4 107.4(2) . .
C2 C3 Fe1 70.29(13) . .
C4 C3 Fe1 69.89(13) . .
C2 C3 H3 126.3 . .
C4 C3 H3 126.3 . .
Fe1 C3 H3 126.3 . .
C5 C4 C3 108.1(2) . .
C5 C4 Fe1 70.50(13) . .
C3 C4 Fe1 70.38(13) . .
C5 C4 H4 126.0 . .
C3 C4 H4 126.0 . .
Fe1 C4 H4 126.0 . .
C4 C5 C6 108.2(2) . .
C4 C5 Fe1 70.12(13) . .
C6 C5 Fe1 70.68(13) . .
C4 C5 H5 125.9 . .
C6 C5 H5 125.9 . .
Fe1 C5 H5 125.9 . .
C2 C6 C5 107.5(2) . .
C2 C6 Fe1 70.01(13) . .
C5 C6 Fe1 69.74(13) . .
C2 C6 H6 126.2 . .
C5 C6 H6 126.2 . .
Fe1 C6 H6 126.2 . .
C7 P1 C14 94.21(10) . .
C7 P1 Fe1 118.29(7) . 2_566
C14 P1 Fe1 111.42(7) . 2_566
C7 P1 Fe1 109.76(7) . .
C14 P1 Fe1 120.86(7) . .
Fe1 P1 Fe1 103.19(2) 2_566 .
C13 S1 C7 89.04(11) . .
C7 N1 C8 110.98(19) . .
N1 C7 S1 115.29(16) . .
N1 C7 P1 125.58(17) . .
S1 C7 P1 118.87(12) . .
N1 C8 C9 126.0(2) . .
N1 C8 C13 114.62(19) . .
C9 C8 C13 119.4(2) . .
C10 C9 C8 119.0(2) . .
C10 C9 H9 120.5 . .
C8 C9 H9 120.5 . .
C9 C10 C11 120.9(2) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C12 C11 C10 121.2(2) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C11 C12 C13 118.1(2) . .
C11 C12 H12 121.0 . .
C13 C12 H12 121.0 . .
C12 C13 C8 121.3(2) . .
C12 C13 S1 128.64(18) . .
C8 C13 S1 110.06(16) . .
C20 S2 C14 89.37(11) . .
C14 N2 C15 111.03(19) . .
N2 C14 S2 115.38(16) . .
N2 C14 P1 127.71(17) . .
S2 C14 P1 116.71(12) . .
C16 C15 N2 125.4(2) . .
C16 C15 C20 119.7(2) . .
N2 C15 C20 114.9(2) . .
C17 C16 C15 119.0(2) . .
C17 C16 H16 120.5 . .
C15 C16 H16 120.5 . .
C16 C17 C18 120.6(2) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C19 C18 C17 121.6(2) . .
C19 C18 H18 119.2 . .
C17 C18 H18 119.2 . .
C18 C19 C20 117.8(2) . .
C18 C19 H19 121.1 . .
C20 C19 H19 121.1 . .
C19 C20 C15 121.3(2) . .
C19 C20 S2 129.41(19) . .
C15 C20 S2 109.28(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C1 1.752(2) .
Fe1 C4 2.095(2) .
Fe1 C5 2.100(2) .
Fe1 C3 2.101(2) .
Fe1 C2 2.102(2) .
Fe1 C6 2.112(2) .
Fe1 P1 2.2295(6) 2_566
Fe1 P1 2.2446(6) .
C1 O1 1.150(3) .
C2 C6 1.413(3) .
C2 C3 1.419(4) .
C2 H2 1.0000 .
C3 C4 1.426(3) .
C3 H3 1.0000 .
C4 C5 1.413(4) .
C4 H4 1.0000 .
C5 C6 1.426(3) .
C5 H5 1.0000 .
C6 H6 1.0000 .
P1 C7 1.842(2) .
P1 C14 1.847(2) .
P1 Fe1 2.2295(6) 2_566
S1 C13 1.721(2) .
S1 C7 1.770(2) .
N1 C7 1.301(3) .
N1 C8 1.393(3) .
C8 C9 1.395(3) .
C8 C13 1.411(3) .
C9 C10 1.383(3) .
C9 H9 0.9500 .
C10 C11 1.396(4) .
C10 H10 0.9500 .
C11 C12 1.378(3) .
C11 H11 0.9500 .
C12 C13 1.396(3) .
C12 H12 0.9500 .
S2 C20 1.733(2) .
S2 C14 1.757(2) .
N2 C14 1.303(3) .
N2 C15 1.391(3) .
C15 C16 1.391(3) .
C15 C20 1.411(3) .
C16 C17 1.385(3) .
C16 H16 0.9500 .
C17 C18 1.389(4) .
C17 H17 0.9500 .
C18 C19 1.386(3) .
C18 H18 0.9500 .
C19 C20 1.387(3) .
C19 H19 0.9500 .
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_4
C4 Fe1 C1 O1 27(4) . .
C5 Fe1 C1 O1 0(4) . .
C3 Fe1 C1 O1 -2(4) . .
C2 Fe1 C1 O1 -58(4) . .
C6 Fe1 C1 O1 -39(4) . .
P1 Fe1 C1 O1 126(4) 2_566 .
P1 Fe1 C1 O1 -158(4) . .
C1 Fe1 C2 C6 30.8(2) . .
C4 Fe1 C2 C6 -81.07(15) . .
C5 Fe1 C2 C6 -37.84(14) . .
C3 Fe1 C2 C6 -119.1(2) . .
P1 Fe1 C2 C6 -154.86(12) 2_566 .
P1 Fe1 C2 C6 126.91(13) . .
C1 Fe1 C2 C3 149.88(15) . .
C4 Fe1 C2 C3 38.05(14) . .
C5 Fe1 C2 C3 81.28(15) . .
C6 Fe1 C2 C3 119.1(2) . .
P1 Fe1 C2 C3 -35.74(18) 2_566 .
P1 Fe1 C2 C3 -113.97(13) . .
C6 C2 C3 C4 0.3(3) . .
Fe1 C2 C3 C4 -60.30(15) . .
C6 C2 C3 Fe1 60.60(16) . .
C1 Fe1 C3 C2 -78.4(3) . .
C4 Fe1 C3 C2 -118.0(2) . .
C5 Fe1 C3 C2 -80.50(15) . .
C6 Fe1 C3 C2 -37.09(14) . .
P1 Fe1 C3 C2 156.48(12) 2_566 .
P1 Fe1 C3 C2 75.68(14) . .
C1 Fe1 C3 C4 39.6(3) . .
C5 Fe1 C3 C4 37.55(14) . .
C2 Fe1 C3 C4 118.0(2) . .
C6 Fe1 C3 C4 80.95(15) . .
P1 Fe1 C3 C4 -85.47(14) 2_566 .
P1 Fe1 C3 C4 -166.28(12) . .
C2 C3 C4 C5 -0.2(3) . .
Fe1 C3 C4 C5 -60.72(16) . .
C2 C3 C4 Fe1 60.56(16) . .
C1 Fe1 C4 C5 -44.96(18) . .
C3 Fe1 C4 C5 118.4(2) . .
C2 Fe1 C4 C5 80.61(15) . .
C6 Fe1 C4 C5 37.63(14) . .
P1 Fe1 C4 C5 -139.42(13) 2_566 .
P1 Fe1 C4 C5 143.52(13) . .
C1 Fe1 C4 C3 -163.36(15) . .
C5 Fe1 C4 C3 -118.4(2) . .
C2 Fe1 C4 C3 -37.79(14) . .
C6 Fe1 C4 C3 -80.77(15) . .
P1 Fe1 C4 C3 102.18(13) 2_566 .
P1 Fe1 C4 C3 25.1(2) . .
C3 C4 C5 C6 0.0(3) . .
Fe1 C4 C5 C6 -60.68(16) . .
C3 C4 C5 Fe1 60.64(16) . .
C1 Fe1 C5 C4 142.93(15) . .
C3 Fe1 C5 C4 -37.87(14) . .
C2 Fe1 C5 C4 -81.18(15) . .
C6 Fe1 C5 C4 -118.7(2) . .
P1 Fe1 C5 C4 52.29(16) 2_566 .
P1 Fe1 C5 C4 -124.78(19) . .
C1 Fe1 C5 C6 -98.42(16) . .
C4 Fe1 C5 C6 118.7(2) . .
C3 Fe1 C5 C6 80.78(16) . .
C2 Fe1 C5 C6 37.47(15) . .
P1 Fe1 C5 C6 170.94(12) 2_566 .
P1 Fe1 C5 C6 -6.1(3) . .
C3 C2 C6 C5 -0.3(3) . .
Fe1 C2 C6 C5 59.94(16) . .
C3 C2 C6 Fe1 -60.26(16) . .
C4 C5 C6 C2 0.2(3) . .
Fe1 C5 C6 C2 -60.11(16) . .
C4 C5 C6 Fe1 60.33(16) . .
C1 Fe1 C6 C2 -157.38(15) . .
C4 Fe1 C6 C2 80.93(15) . .
C5 Fe1 C6 C2 118.4(2) . .
C3 Fe1 C6 C2 37.35(14) . .
P1 Fe1 C6 C2 91.3(3) 2_566 .
P1 Fe1 C6 C2 -64.25(15) . .
C1 Fe1 C6 C5 84.24(16) . .
C4 Fe1 C6 C5 -37.45(15) . .
C3 Fe1 C6 C5 -81.03(16) . .
C2 Fe1 C6 C5 -118.4(2) . .
P1 Fe1 C6 C5 -27.1(3) 2_566 .
P1 Fe1 C6 C5 177.37(12) . .
C1 Fe1 P1 C7 37.09(11) . .
C4 Fe1 P1 C7 -150.14(15) . .
C5 Fe1 P1 C7 -55.5(2) . .
C3 Fe1 P1 C7 -133.28(10) . .
C2 Fe1 P1 C7 -94.91(10) . .
C6 Fe1 P1 C7 -59.91(11) . .
P1 Fe1 P1 C7 126.97(8) 2_566 .
C1 Fe1 P1 C14 144.87(11) . .
C4 Fe1 P1 C14 -42.36(16) . .
C5 Fe1 P1 C14 52.3(2) . .
C3 Fe1 P1 C14 -25.50(11) . .
C2 Fe1 P1 C14 12.87(11) . .
C6 Fe1 P1 C14 47.87(12) . .
P1 Fe1 P1 C14 -125.24(9) 2_566 .
C1 Fe1 P1 Fe1 -89.89(8) . 2_566
C4 Fe1 P1 Fe1 82.89(13) . 2_566
C5 Fe1 P1 Fe1 177.55(19) . 2_566
C3 Fe1 P1 Fe1 99.75(8) . 2_566
C2 Fe1 P1 Fe1 138.11(7) . 2_566
C6 Fe1 P1 Fe1 173.12(8) . 2_566
P1 Fe1 P1 Fe1 0.0 2_566 2_566
C8 N1 C7 S1 -0.4(2) . .
C8 N1 C7 P1 173.69(15) . .
C13 S1 C7 N1 0.83(18) . .
C13 S1 C7 P1 -173.70(14) . .
C14 P1 C7 N1 142.2(2) . .
Fe1 P1 C7 N1 25.1(2) 2_566 .
Fe1 P1 C7 N1 -92.84(19) . .
C14 P1 C7 S1 -43.88(14) . .
Fe1 P1 C7 S1 -160.98(9) 2_566 .
Fe1 P1 C7 S1 81.08(13) . .
C7 N1 C8 C9 178.6(2) . .
C7 N1 C8 C13 -0.4(3) . .
N1 C8 C9 C10 -178.6(2) . .
C13 C8 C9 C10 0.2(3) . .
C8 C9 C10 C11 -1.1(3) . .
C9 C10 C11 C12 0.9(4) . .
C10 C11 C12 C13 0.1(4) . .
C11 C12 C13 C8 -1.0(3) . .
C11 C12 C13 S1 177.62(19) . .
N1 C8 C13 C12 179.8(2) . .
C9 C8 C13 C12 0.8(3) . .
N1 C8 C13 S1 1.0(2) . .
C9 C8 C13 S1 -178.03(17) . .
C7 S1 C13 C12 -179.7(2) . .
C7 S1 C13 C8 -0.96(16) . .
C15 N2 C14 S2 0.2(2) . .
C15 N2 C14 P1 -174.53(16) . .
C20 S2 C14 N2 -0.59(18) . .
C20 S2 C14 P1 174.74(14) . .
C7 P1 C14 N2 88.8(2) . .
Fe1 P1 C14 N2 -148.55(18) 2_566 .
Fe1 P1 C14 N2 -27.2(2) . .
C7 P1 C14 S2 -85.86(13) . .
Fe1 P1 C14 S2 36.79(14) 2_566 .
Fe1 P1 C14 S2 158.12(8) . .
C14 N2 C15 C16 179.7(2) . .
C14 N2 C15 C20 0.5(3) . .
N2 C15 C16 C17 179.3(2) . .
C20 C15 C16 C17 -1.5(3) . .
C15 C16 C17 C18 1.2(4) . .
C16 C17 C18 C19 0.0(4) . .
C17 C18 C19 C20 -0.9(4) . .
C18 C19 C20 C15 0.6(4) . .
C18 C19 C20 S2 -178.5(2) . .
C16 C15 C20 C19 0.6(4) . .
N2 C15 C20 C19 179.9(2) . .
C16 C15 C20 S2 179.86(18) . .
N2 C15 C20 S2 -0.9(3) . .
C14 S2 C20 C19 180.0(2) . .
C14 S2 C20 C15 0.78(17) . .
