#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:58:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179433 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/30/4333011.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4333011
loop_
_publ_author_name
'Gao, Weiming'
'Liu, Jianhui'
'Åkermark, Björn'
'Sun, Licheng'
_publ_section_title
;
 Bidentate Phosphine Ligand Based Fe2S2-Containing Macromolecules: 
 Synthesis, Characterization, and Catalytic Electrochemical Hydrogen
 Production
;
_journal_issue                   23
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9169
_journal_page_last               9171
_journal_paper_doi               10.1021/ic061258e
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C60 H52 Fe8 N4 O24 P2 S8'
_chemical_formula_weight         1978.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                102.468(7)
_cell_angle_beta                 94.613(7)
_cell_angle_gamma                108.869(7)
_cell_formula_units_Z            1
_cell_length_a                   10.462(6)
_cell_length_b                   10.834(6)
_cell_length_c                   19.288(10)
_cell_measurement_temperature    273(2)
_cell_volume                     1993.0(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.880
_diffrn_measured_fraction_theta_max 0.880
_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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12473
_diffrn_reflns_theta_full        28.84
_diffrn_reflns_theta_max         28.84
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.735
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             998
_refine_diff_density_max         1.761
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         9186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0614
_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)+(0.1184P)²+1.9942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.2150
_reflns_number_gt                6076
_reflns_number_total             9186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061258esup2.cif
_cod_data_source_block           gwm
_cod_original_cell_volume        1993.1(18)
_cod_database_code               4333011
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
P1 P 0.15845(13) 0.15630(13) 0.08878(7) 0.0311(3) Uani 1 1 d
Fe1 Fe 0.06069(8) 0.31089(7) 0.12214(4) 0.0338(2) Uani 1 1 d
Fe3 Fe -0.33355(9) -0.14970(9) 0.48845(4) 0.0411(2) Uani 1 1 d
Fe2 Fe -0.09586(9) 0.39463(9) 0.19655(5) 0.0450(2) Uani 1 1 d
Fe4 Fe -0.41284(9) -0.33280(8) 0.37499(4) 0.0423(2) Uani 1 1 d
S2 S -0.16418(14) 0.19318(14) 0.11446(8) 0.0388(3) Uani 1 1 d
S1 S 0.06742(15) 0.32585(14) 0.24042(7) 0.0402(3) Uani 1 1 d
S3 S -0.42617(15) -0.12635(15) 0.38419(8) 0.0403(3) Uani 1 1 d
S4 S -0.18957(16) -0.21813(17) 0.42106(8) 0.0465(4) Uani 1 1 d
C18 C 0.0418(5) -0.0081(5) 0.0319(3) 0.0331(11) Uani 1 1 d
C7 C -0.4924(7) -0.1685(6) 0.5211(3) 0.0484(14) Uani 1 1 d
C25 C 0.2414(5) 0.1054(6) 0.1595(3) 0.0389(12) Uani 1 1 d
C4 C 0.2070(7) 0.4590(7) 0.1426(3) 0.0492(14) Uani 1 1 d
C13 C -0.1987(6) 0.0558(6) 0.1602(3) 0.0440(13) Uani 1 1 d
C11 C -0.4192(7) -0.4112(7) 0.2820(4) 0.0540(16) Uani 1 1 d
C19 C 0.2961(6) 0.2003(5) 0.0357(3) 0.0369(11) Uani 1 1 d
C12 C -0.0086(6) 0.1601(6) 0.2597(3) 0.0437(13) Uani 1 1 d
C5 C 0.0148(6) 0.3337(6) 0.0368(3) 0.0441(13) Uani 1 1 d
C15 C -0.2067(7) -0.1438(6) 0.2488(3) 0.0482(14) Uani 1 1 d
C17 C -0.2909(7) -0.0122(7) 0.3462(4) 0.0541(16) Uani 1 1 d
C26 C 0.2218(7) -0.0297(7) 0.1567(4) 0.0516(15) Uani 1 1 d
C1 C -0.2146(8) 0.3604(8) 0.2574(4) 0.0657(19) Uani 1 1 d
C10 C -0.3984(8) -0.4641(7) 0.4147(4) 0.0599(17) Uani 1 1 d
C20 C 0.3012(7) 0.2898(6) -0.0068(3) 0.0482(14) Uani 1 1 d
C30 C 0.3276(6) 0.2077(7) 0.2171(3) 0.0520(15) Uani 1 1 d
C8 C -0.2818(7) -0.2286(8) 0.5534(3) 0.0564(17) Uani 1 1 d
C3 C -0.1820(8) 0.4539(8) 0.1342(5) 0.068(2) Uani 1 1 d
C16 C -0.1018(7) -0.0849(8) 0.3760(4) 0.0556(16) Uani 1 1 d
C21 C 0.4054(7) 0.3208(7) -0.0491(4) 0.0572(17) Uani 1 1 d
C27 C 0.2883(8) -0.0630(8) 0.2119(4) 0.066(2) Uani 1 1 d
C14 C -0.0918(7) -0.0845(6) 0.2073(3) 0.0475(14) Uani 1 1 d
C6 C -0.2416(7) 0.0247(8) 0.5345(4) 0.0590(17) Uani 1 1 d
C2 C 0.0044(9) 0.5641(8) 0.2419(5) 0.070(2) Uani 1 1 d
C29 C 0.3933(7) 0.1731(10) 0.2727(4) 0.069(2) Uani 1 1 d
C23 C 0.5013(8) 0.1738(9) -0.0046(4) 0.071(2) Uani 1 1 d
C24 C 0.3967(7) 0.1416(8) 0.0364(4) 0.0583(18) Uani 1 1 d
C9 C -0.5937(8) -0.3879(7) 0.3753(4) 0.0648(19) Uani 1 1 d
C28 C 0.3717(8) 0.0362(10) 0.2700(4) 0.071(2) Uani 1 1 d
C22 C 0.5051(7) 0.2606(7) -0.0481(4) 0.0596(17) Uani 1 1 d
N1 N -0.0743(5) 0.0509(5) 0.1973(2) 0.0400(10) Uani 1 1 d
N2 N -0.1852(5) -0.0595(5) 0.3219(3) 0.0479(12) Uani 1 1 d
O5 O -0.0219(5) 0.3482(5) -0.0176(3) 0.0631(13) Uani 1 1 d
O7 O -0.5927(5) -0.1841(5) 0.5415(3) 0.0670(14) Uani 1 1 d
O11 O -0.4252(6) -0.4650(6) 0.2237(3) 0.0775(15) Uani 1 1 d
O8 O -0.2490(7) -0.2780(7) 0.5938(3) 0.0873(18) Uani 1 1 d
O10 O -0.3911(7) -0.5455(6) 0.4411(3) 0.0913(19) Uani 1 1 d
O3 O -0.2343(8) 0.4931(8) 0.0945(4) 0.106(2) Uani 1 1 d
O4 O 0.2981(6) 0.5569(5) 0.1570(3) 0.0822(17) Uani 1 1 d
O6 O -0.1858(7) 0.1336(6) 0.5637(4) 0.094(2) Uani 1 1 d
O9 O -0.7060(6) -0.4173(6) 0.3768(4) 0.099(2) Uani 1 1 d
O2 O 0.0669(8) 0.6732(6) 0.2710(4) 0.110(2) Uani 1 1 d
O1 O -0.2849(7) 0.3377(8) 0.2983(4) 0.111(2) Uani 1 1 d
O12 O -0.0303(7) 0.3720(7) 0.4476(4) 0.0953(19) Uiso 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
C19 P1 C25 100.9(2) .
C19 P1 C18 102.3(2) .
C25 P1 C18 101.7(2) .
C19 P1 Fe1 116.20(18) .
C25 P1 Fe1 118.12(19) .
C18 P1 Fe1 115.12(18) .
C4 Fe1 C5 91.7(3) .
C4 Fe1 P1 99.7(2) .
C5 Fe1 P1 99.30(19) .
C4 Fe1 S1 89.1(2) .
C5 Fe1 S1 158.5(2) .
P1 Fe1 S1 101.70(6) .
C4 Fe1 S2 154.6(2) .
C5 Fe1 S2 85.9(2) .
P1 Fe1 S2 105.69(7) .
S1 Fe1 S2 84.26(6) .
C4 Fe1 Fe2 100.1(2) .
C5 Fe1 Fe2 102.9(2) .
P1 Fe1 Fe2 149.59(5) .
S1 Fe1 Fe2 55.95(5) .
S2 Fe1 Fe2 56.09(5) .
C7 Fe3 C8 90.9(3) .
C7 Fe3 C6 98.8(3) .
C8 Fe3 C6 99.4(3) .
C7 Fe3 S3 89.7(2) .
C8 Fe3 S3 159.9(2) .
C6 Fe3 S3 100.3(2) .
C7 Fe3 S4 155.1(2) .
C8 Fe3 S4 86.7(2) .
C6 Fe3 S4 106.1(2) .
S3 Fe3 S4 84.36(7) .
C7 Fe3 Fe4 100.3(2) .
C8 Fe3 Fe4 103.7(2) .
C6 Fe3 Fe4 149.6(2) .
S3 Fe3 Fe4 56.50(6) .
S4 Fe3 Fe4 56.53(6) .
C2 Fe2 C1 99.1(4) .
C2 Fe2 C3 89.7(4) .
C1 Fe2 C3 102.2(4) .
C2 Fe2 S1 89.8(3) .
C1 Fe2 S1 101.0(3) .
C3 Fe2 S1 156.6(3) .
C2 Fe2 S2 159.5(3) .
C1 Fe2 S2 101.3(3) .
C3 Fe2 S2 88.2(3) .
S1 Fe2 S2 84.24(6) .
C2 Fe2 Fe1 104.5(3) .
C1 Fe2 Fe1 146.2(2) .
C3 Fe2 Fe1 101.8(3) .
S1 Fe2 Fe1 55.88(5) .
S2 Fe2 Fe1 56.14(5) .
C9 Fe4 C10 91.0(4) .
C9 Fe4 C11 97.4(3) .
C10 Fe4 C11 99.8(3) .
C9 Fe4 S3 85.5(3) .
C10 Fe4 S3 151.2(2) .
C11 Fe4 S3 109.0(2) .
C9 Fe4 S4 156.0(2) .
C10 Fe4 S4 87.3(3) .
C11 Fe4 S4 106.5(2) .
S3 Fe4 S4 84.63(7) .
C9 Fe4 Fe3 99.8(2) .
C10 Fe4 Fe3 96.0(2) .
C11 Fe4 Fe3 156.4(2) .
S3 Fe4 Fe3 56.70(5) .
S4 Fe4 Fe3 56.78(5) .
C13 S2 Fe2 110.0(2) .
C13 S2 Fe1 114.0(2) .
Fe2 S2 Fe1 67.77(5) .
C12 S1 Fe1 112.67(18) .
C12 S1 Fe2 111.0(2) .
Fe1 S1 Fe2 68.17(5) .
C17 S3 Fe4 114.5(2) .
C17 S3 Fe3 109.9(2) .
Fe4 S3 Fe3 66.80(5) .
C16 S4 Fe4 114.7(2) .
C16 S4 Fe3 109.7(2) .
Fe4 S4 Fe3 66.69(6) .
C18 C18 P1 111.7(5) 2
O7 C7 Fe3 178.0(6) .
C30 C25 C26 120.2(5) .
C30 C25 P1 117.2(5) .
C26 C25 P1 122.6(4) .
O4 C4 Fe1 177.3(6) .
N1 C13 S2 112.6(4) .
O11 C11 Fe4 177.7(6) .
C20 C19 C24 118.9(5) .
C20 C19 P1 121.1(4) .
C24 C19 P1 120.0(4) .
N1 C12 S1 114.5(4) .
O5 C5 Fe1 176.3(6) .
N2 C15 C14 111.7(5) .
N2 C17 S3 117.3(4) .
C27 C26 C25 120.3(7) .
O1 C1 Fe2 176.4(8) .
O10 C10 Fe4 178.1(7) .
C19 C20 C21 120.9(6) .
C25 C30 C29 119.0(7) .
O8 C8 Fe3 179.7(7) .
O3 C3 Fe2 178.7(8) .
N2 C16 S4 117.1(5) .
C22 C21 C20 119.5(6) .
C28 C27 C26 120.5(7) .
N1 C14 C15 116.7(5) .
O6 C6 Fe3 179.1(8) .
O2 C2 Fe2 179.0(8) .
C30 C29 C28 120.4(7) .
C22 C23 C24 121.1(6) .
C19 C24 C23 120.2(6) .
O9 C9 Fe4 177.3(7) .
C27 C28 C29 119.5(6) .
C23 C22 C21 119.4(6) .
C12 N1 C13 114.7(5) .
C12 N1 C14 115.1(5) .
C13 N1 C14 112.2(5) .
C17 N2 C16 115.6(5) .
C17 N2 C15 119.7(5) .
C16 N2 C15 116.6(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 C19 1.831(6) .
P1 C25 1.833(5) .
P1 C18 1.844(5) .
P1 Fe1 2.2391(17) .
Fe1 C4 1.765(7) .
Fe1 C5 1.768(6) .
Fe1 S1 2.2457(19) .
Fe1 S2 2.2593(19) .
Fe1 Fe2 2.5183(14) .
Fe3 C7 1.790(7) .
Fe3 C8 1.801(7) .
Fe3 C6 1.802(8) .
Fe3 S3 2.2610(18) .
Fe3 S4 2.2649(18) .
Fe3 Fe4 2.4864(15) .
Fe2 C2 1.775(8) .
Fe2 C1 1.785(8) .
Fe2 C3 1.790(8) .
Fe2 S1 2.2476(19) .
Fe2 S2 2.2579(19) .
Fe4 C9 1.791(8) .
Fe4 C10 1.795(7) .
Fe4 C11 1.796(7) .
Fe4 S3 2.256(2) .
Fe4 S4 2.259(2) .
S2 C13 1.842(6) .
S1 C12 1.846(6) .
S3 C17 1.870(6) .
S4 C16 1.869(7) .
C18 C18 1.528(9) 2
C7 O7 1.125(7) .
C25 C30 1.391(8) .
C25 C26 1.399(9) .
C4 O4 1.135(8) .
C13 N1 1.457(7) .
C11 O11 1.137(8) .
C19 C20 1.391(8) .
C19 C24 1.395(8) .
C12 N1 1.430(7) .
C5 O5 1.149(7) .
C15 N2 1.460(8) .
C15 C14 1.541(8) .
C17 N2 1.433(8) .
C26 C27 1.399(9) .
C1 O1 1.133(9) .
C10 O10 1.130(8) .
C20 C21 1.411(9) .
C30 C29 1.410(9) .
C8 O8 1.126(8) .
C3 O3 1.136(9) .
C16 N2 1.435(8) .
C21 C22 1.399(9) .
C27 C28 1.374(12) .
C14 N1 1.475(7) .
C6 O6 1.124(9) .
C2 O2 1.138(9) .
C29 C28 1.415(12) .
C23 C22 1.382(10) .
C23 C24 1.399(9) .
C9 O9 1.118(9) .
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_4
C19 P1 Fe1 C4 -39.1(3) .
C25 P1 Fe1 C4 81.0(3) .
C18 P1 Fe1 C4 -158.7(3) .
C19 P1 Fe1 C5 54.3(3) .
C25 P1 Fe1 C5 174.4(3) .
C18 P1 Fe1 C5 -65.3(3) .
C19 P1 Fe1 S1 -130.2(2) .
C25 P1 Fe1 S1 -10.1(2) .
C18 P1 Fe1 S1 110.22(18) .
C19 P1 Fe1 S2 142.6(2) .
C25 P1 Fe1 S2 -97.3(2) .
C18 P1 Fe1 S2 22.97(19) .
C19 P1 Fe1 Fe2 -169.2(2) .
C25 P1 Fe1 Fe2 -49.1(2) .
C18 P1 Fe1 Fe2 71.2(2) .
C4 Fe1 Fe2 C2 -2.3(4) .
C5 Fe1 Fe2 C2 -96.5(4) .
P1 Fe1 Fe2 C2 127.7(3) .
S1 Fe1 Fe2 C2 79.6(3) .
S2 Fe1 Fe2 C2 -172.4(3) .
C4 Fe1 Fe2 C1 -135.2(5) .
C5 Fe1 Fe2 C1 130.6(5) .
P1 Fe1 Fe2 C1 -5.2(5) .
S1 Fe1 Fe2 C1 -53.3(5) .
S2 Fe1 Fe2 C1 54.7(5) .
C4 Fe1 Fe2 C3 90.4(4) .
C5 Fe1 Fe2 C3 -3.7(3) .
P1 Fe1 Fe2 C3 -139.6(3) .
S1 Fe1 Fe2 C3 172.3(3) .
S2 Fe1 Fe2 C3 -79.7(3) .
C4 Fe1 Fe2 S1 -81.9(2) .
C5 Fe1 Fe2 S1 -176.1(2) .
P1 Fe1 Fe2 S1 48.09(11) .
S2 Fe1 Fe2 S1 107.98(7) .
C4 Fe1 Fe2 S2 170.1(2) .
C5 Fe1 Fe2 S2 76.0(2) .
P1 Fe1 Fe2 S2 -59.89(11) .
S1 Fe1 Fe2 S2 -107.98(7) .
C7 Fe3 Fe4 C9 4.8(3) .
C8 Fe3 Fe4 C9 98.2(4) .
C6 Fe3 Fe4 C9 -123.3(5) .
S3 Fe3 Fe4 C9 -78.0(3) .
S4 Fe3 Fe4 C9 174.8(3) .
C7 Fe3 Fe4 C10 -87.3(3) .
C8 Fe3 Fe4 C10 6.2(3) .
C6 Fe3 Fe4 C10 144.7(5) .
S3 Fe3 Fe4 C10 -170.0(2) .
S4 Fe3 Fe4 C10 82.7(2) .
C7 Fe3 Fe4 C11 140.8(6) .
C8 Fe3 Fe4 C11 -125.8(6) .
C6 Fe3 Fe4 C11 12.7(7) .
S3 Fe3 Fe4 C11 58.0(6) .
S4 Fe3 Fe4 C11 -49.2(6) .
C7 Fe3 Fe4 S3 82.7(2) .
C8 Fe3 Fe4 S3 176.2(2) .
C6 Fe3 Fe4 S3 -45.3(5) .
S4 Fe3 Fe4 S3 -107.24(7) .
C7 Fe3 Fe4 S4 -170.0(2) .
C8 Fe3 Fe4 S4 -76.6(2) .
C6 Fe3 Fe4 S4 62.0(5) .
S3 Fe3 Fe4 S4 107.24(7) .
C2 Fe2 S2 C13 130.0(8) .
C1 Fe2 S2 C13 -43.8(3) .
C3 Fe2 S2 C13 -145.9(3) .
S1 Fe2 S2 C13 56.3(2) .
Fe1 Fe2 S2 C13 108.6(2) .
C2 Fe2 S2 Fe1 21.4(8) .
C1 Fe2 S2 Fe1 -152.4(3) .
C3 Fe2 S2 Fe1 105.5(3) .
S1 Fe2 S2 Fe1 -52.32(6) .
C4 Fe1 S2 C13 -126.0(5) .
C5 Fe1 S2 C13 148.6(3) .
P1 Fe1 S2 C13 50.1(2) .
S1 Fe1 S2 C13 -50.5(2) .
Fe2 Fe1 S2 C13 -102.9(2) .
C4 Fe1 S2 Fe2 -23.2(5) .
C5 Fe1 S2 Fe2 -108.55(19) .
P1 Fe1 S2 Fe2 152.94(6) .
S1 Fe1 S2 Fe2 52.38(6) .
C4 Fe1 S1 C12 -152.6(3) .
C5 Fe1 S1 C12 115.1(6) .
P1 Fe1 S1 C12 -52.8(2) .
S2 Fe1 S1 C12 52.0(2) .
Fe2 Fe1 S1 C12 104.5(2) .
C4 Fe1 S1 Fe2 102.9(2) .
C5 Fe1 S1 Fe2 10.5(5) .
P1 Fe1 S1 Fe2 -157.37(6) .
S2 Fe1 S1 Fe2 -52.50(6) .
C2 Fe2 S1 C12 145.3(3) .
C1 Fe2 S1 C12 46.1(3) .
C3 Fe2 S1 C12 -126.1(7) .
S2 Fe2 S1 C12 -54.4(2) .
Fe1 Fe2 S1 C12 -106.9(2) .
C2 Fe2 S1 Fe1 -107.8(3) .
C1 Fe2 S1 Fe1 153.0(3) .
C3 Fe2 S1 Fe1 -19.2(7) .
S2 Fe2 S1 Fe1 52.55(5) .
C9 Fe4 S3 C17 -153.0(4) .
C10 Fe4 S3 C17 123.1(6) .
C11 Fe4 S3 C17 -56.8(4) .
S4 Fe4 S3 C17 48.8(3) .
Fe3 Fe4 S3 C17 102.2(3) .
C9 Fe4 S3 Fe3 104.8(3) .
C10 Fe4 S3 Fe3 21.0(5) .
C11 Fe4 S3 Fe3 -159.0(2) .
S4 Fe4 S3 Fe3 -53.37(5) .
C7 Fe3 S3 C17 148.5(3) .
C8 Fe3 S3 C17 -119.8(7) .
C6 Fe3 S3 C17 49.6(3) .
S4 Fe3 S3 C17 -55.8(2) .
Fe4 Fe3 S3 C17 -109.0(2) .
C7 Fe3 S3 Fe4 -102.5(2) .
C8 Fe3 S3 Fe4 -10.9(7) .
C6 Fe3 S3 Fe4 158.6(2) .
S4 Fe3 S3 Fe4 53.19(6) .
C9 Fe4 S4 C16 -114.6(7) .
C10 Fe4 S4 C16 159.1(3) .
C11 Fe4 S4 C16 59.7(3) .
S3 Fe4 S4 C16 -48.6(3) .
Fe3 Fe4 S4 C16 -101.9(3) .
C9 Fe4 S4 Fe3 -12.7(6) .
C10 Fe4 S4 Fe3 -99.0(2) .
C11 Fe4 S4 Fe3 161.6(2) .
S3 Fe4 S4 Fe3 53.30(5) .
C7 Fe3 S4 C16 133.0(5) .
C8 Fe3 S4 C16 -142.0(3) .
C6 Fe3 S4 C16 -43.2(3) .
S3 Fe3 S4 C16 56.0(2) .
Fe4 Fe3 S4 C16 109.2(2) .
C7 Fe3 S4 Fe4 23.9(5) .
C8 Fe3 S4 Fe4 108.8(2) .
C6 Fe3 S4 Fe4 -152.3(2) .
S3 Fe3 S4 Fe4 -53.16(6) .
C19 P1 C18 C18 -76.4(5) 2
C25 P1 C18 C18 179.5(5) 2
Fe1 P1 C18 C18 50.5(5) 2
C8 Fe3 C7 O7 -50(18) .
C6 Fe3 C7 O7 -149(18) .
S3 Fe3 C7 O7 110(18) .
S4 Fe3 C7 O7 35(18) .
Fe4 Fe3 C7 O7 55(18) .
C19 P1 C25 C30 81.4(5) .
C18 P1 C25 C30 -173.4(5) .
Fe1 P1 C25 C30 -46.4(5) .
C19 P1 C25 C26 -97.9(5) .
C18 P1 C25 C26 7.3(6) .
Fe1 P1 C25 C26 134.3(5) .
C5 Fe1 C4 O4 93(14) .
P1 Fe1 C4 O4 -168(14) .
S1 Fe1 C4 O4 -66(14) .
S2 Fe1 C4 O4 9(14) .
Fe2 Fe1 C4 O4 -11(14) .
Fe2 S2 C13 N1 -70.6(4) .
Fe1 S2 C13 N1 3.2(5) .
C9 Fe4 C11 O11 -64(17) .
C10 Fe4 C11 O11 28(17) .
S3 Fe4 C11 O11 -152(17) .
S4 Fe4 C11 O11 118(17) .
Fe3 Fe4 C11 O11 160(16) .
C25 P1 C19 C20 -155.7(5) .
C18 P1 C19 C20 99.6(5) .
Fe1 P1 C19 C20 -26.7(5) .
C25 P1 C19 C24 25.7(6) .
C18 P1 C19 C24 -79.0(5) .
Fe1 P1 C19 C24 154.7(5) .
Fe1 S1 C12 N1 -7.2(5) .
Fe2 S1 C12 N1 67.1(5) .
C4 Fe1 C5 O5 -125(8) .
P1 Fe1 C5 O5 135(8) .
S1 Fe1 C5 O5 -33(9) .
S2 Fe1 C5 O5 29(8) .
Fe2 Fe1 C5 O5 -24(8) .
Fe4 S3 C17 N2 -6.1(6) .
Fe3 S3 C17 N2 66.7(6) .
C30 C25 C26 C27 0.2(10) .
P1 C25 C26 C27 179.6(5) .
C2 Fe2 C1 O1 -79(13) .
C3 Fe2 C1 O1 -171(13) .
S1 Fe2 C1 O1 12(13) .
S2 Fe2 C1 O1 98(13) .
Fe1 Fe2 C1 O1 55(14) .
C9 Fe4 C10 O10 -53(26) .
C11 Fe4 C10 O10 -151(26) .
S3 Fe4 C10 O10 29(26) .
S4 Fe4 C10 O10 103(26) .
Fe3 Fe4 C10 O10 46(26) .
C24 C19 C20 C21 0.3(10) .
P1 C19 C20 C21 -178.3(5) .
C26 C25 C30 C29 -0.7(9) .
P1 C25 C30 C29 179.9(5) .
C7 Fe3 C8 O8 170(100) .
C6 Fe3 C8 O8 -91(100) .
S3 Fe3 C8 O8 79(100) .
S4 Fe3 C8 O8 15(100) .
Fe4 Fe3 C8 O8 69(100) .
C2 Fe2 C3 O3 46(36) .
C1 Fe2 C3 O3 145(36) .
S1 Fe2 C3 O3 -42(36) .
S2 Fe2 C3 O3 -113(36) .
Fe1 Fe2 C3 O3 -59(36) .
Fe4 S4 C16 N2 5.5(6) .
Fe3 S4 C16 N2 -67.1(5) .
C19 C20 C21 C22 0.0(11) .
C25 C26 C27 C28 1.1(11) .
N2 C15 C14 N1 -60.5(7) .
C7 Fe3 C6 O6 -1(48) .
C8 Fe3 C6 O6 -93(48) .
S3 Fe3 C6 O6 90(48) .
S4 Fe3 C6 O6 177(100) .
Fe4 Fe3 C6 O6 127(48) .
C1 Fe2 C2 O2 -54(47) .
C3 Fe2 C2 O2 49(47) .
S1 Fe2 C2 O2 -155(47) .
S2 Fe2 C2 O2 133(47) .
Fe1 Fe2 C2 O2 151(47) .
C25 C30 C29 C28 -0.1(10) .
C20 C19 C24 C23 0.7(11) .
P1 C19 C24 C23 179.4(6) .
C22 C23 C24 C19 -2.1(13) .
C10 Fe4 C9 O9 129(18) .
C11 Fe4 C9 O9 -131(17) .
S3 Fe4 C9 O9 -22(17) .
S4 Fe4 C9 O9 44(18) .
Fe3 Fe4 C9 O9 33(18) .
C26 C27 C28 C29 -1.9(12) .
C30 C29 C28 C27 1.4(12) .
C24 C23 C22 C21 2.3(13) .
C20 C21 C22 C23 -1.3(12) .
S1 C12 N1 C13 -68.2(6) .
S1 C12 N1 C14 159.3(4) .
S2 C13 N1 C12 70.0(5) .
S2 C13 N1 C14 -156.2(4) .
C15 C14 N1 C12 75.9(7) .
C15 C14 N1 C13 -57.7(7) .
S3 C17 N2 C16 -61.8(7) .
S3 C17 N2 C15 86.0(6) .
S4 C16 N2 C17 62.1(7) .
S4 C16 N2 C15 -86.8(6) .
C14 C15 N2 C17 125.4(6) .
C14 C15 N2 C16 -87.1(6) .
