#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:26:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179844 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/40/7014090.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_7014090
loop_
_publ_author_name
'Chowdhury, Somenath'
'Schatte, Gabriele'
'Kraatz, Heinz-Bernhard'
_publ_section_title
;
 Synthesis, structure and electrochemistry of ferrocene-peptide
 macrocycles.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1726
_journal_page_last               1730
_journal_paper_doi               10.1039/b401039f
_journal_year                    2004
_chemical_formula_moiety         'C20 H24 Fe N4 O4 S2'
_chemical_formula_sum            'C20 H24 Fe N4 O4 S2'
_chemical_formula_weight         504.40
_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           'manual editing of SHELXL template'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.1200(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.4840(2)
_cell_length_b                   13.3040(2)
_cell_length_c                   26.4780(3)
_cell_measurement_reflns_used    17266
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     4224.75(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
' HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics
' Cameron (WinGX v1.64-05), Ortep (SHELXTL-NT v6.10, Bruker AXS)'
_computing_publication_material  'WinGX v1.64-05 (L. J. Farrugia)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    ' SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'KappaCCD (BruKer AXS-Nonius, FR540C)'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'Nonius FR590D, fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1252
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            31067
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.8330
_exptl_absorpt_correction_T_min  0.7975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            squared
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow-orange
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         8632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0645
_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)+(0.0000P)²+5.3839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                6532
_reflns_number_total             8632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b401039f.txt
_cod_data_source_block           bkli0308
_cod_original_cell_volume        4224.75(10)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7014090
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
Fe1 Fe 0.21684(5) 0.77263(4) 0.40195(2) 0.02578(14) Uani 1 1 d . . .
Fe2 Fe 0.28231(4) 0.52518(4) 0.100671(19) 0.02332(13) Uani 1 1 d . . .
S111 S 0.2802(2) 0.1469(3) 0.36007(10) 0.0533(8) Uani 0.698(6) 1 d P A 1
S211 S 0.1200(3) 0.10005(17) 0.33635(12) 0.0597(8) Uani 0.698(6) 1 d P A 1
C19A C 0.3190(6) 0.1385(5) 0.4315(2) 0.0404(17) Uani 0.698(6) 1 d P A 1
H19A H 0.2612 0.1004 0.4425 0.048 Uiso 0.698(6) 1 calc PR A 1
H19B H 0.3904 0.1016 0.4440 0.048 Uiso 0.698(6) 1 calc PR A 1
C29A C 0.0334(6) 0.2117(5) 0.3234(2) 0.0465(19) Uani 0.698(6) 1 d P A 1
H29A H -0.0400 0.1936 0.3283 0.056 Uiso 0.698(6) 1 calc PR A 1
H29B H 0.0674 0.2618 0.3507 0.056 Uiso 0.698(6) 1 calc PR A 1
S122 S 0.2567(6) 0.1016(5) 0.3679(3) 0.0556(18) Uani 0.302(6) 1 d P A 2
S222 S 0.0924(4) 0.1240(5) 0.3590(3) 0.0469(16) Uani 0.302(6) 1 d P A 2
C19B C 0.3263(12) 0.2184(11) 0.3895(6) 0.038(4) Uani 0.302(6) 1 d P A 2
H19C H 0.4030 0.2159 0.3858 0.046 Uiso 0.302(6) 1 calc PR A 2
H19D H 0.2860 0.2739 0.3673 0.046 Uiso 0.302(6) 1 calc PR A 2
C29B C 0.0300(14) 0.1493(11) 0.2906(6) 0.044(4) Uani 0.302(6) 1 d P A 2
H29C H 0.0765 0.1167 0.2705 0.053 Uiso 0.302(6) 1 calc PR A 2
H29D H -0.0438 0.1160 0.2803 0.053 Uiso 0.302(6) 1 calc PR A 2
S3 S 0.37335(13) -0.15495(9) 0.12965(5) 0.0545(4) Uani 1 1 d . . .
S4 S 0.23194(10) -0.09766(9) 0.14209(4) 0.0441(3) Uani 1 1 d . . .
O11 O 0.1250(2) 0.5865(2) 0.49415(9) 0.0327(7) Uani 1 1 d . . .
O12 O 0.2719(3) 0.4340(2) 0.41822(11) 0.0369(7) Uani 1 1 d . . .
O21 O 0.2525(3) 0.6774(2) 0.26936(11) 0.0485(9) Uani 1 1 d . . .
O22 O 0.0498(3) 0.4578(3) 0.30618(11) 0.0505(9) Uani 1 1 d . . .
O31 O 0.1185(2) 0.3296(2) 0.01203(9) 0.0292(6) Uani 1 1 d . . .
O32 O 0.3748(2) 0.1813(2) 0.09486(11) 0.0361(7) Uani 1 1 d . . .
O41 O 0.4676(3) 0.4511(2) 0.23265(10) 0.0398(8) Uani 1 1 d . . .
O42 O 0.2495(3) 0.2297(2) 0.20887(10) 0.0385(7) Uani 1 1 d . . .
N11 N 0.0712(3) 0.5229(2) 0.41155(12) 0.0315(8) Uani 1 1 d . . .
H11 H 0.0436 0.5362 0.3779 0.038 Uiso 1 1 calc . . .
N12 N 0.2253(3) 0.2893(2) 0.45140(12) 0.0295(7) Uani 1 1 d . A .
H12 H 0.1733 0.2562 0.4611 0.035 Uiso 1 1 calc . . .
N21 N 0.2603(4) 0.5443(3) 0.32358(13) 0.0422(10) Uani 1 1 d . . .
H21 H 0.2770 0.5236 0.3564 0.051 Uiso 1 1 calc . . .
N22 N 0.1083(3) 0.3225(3) 0.27006(14) 0.0451(10) Uani 1 1 d . A .
H22 H 0.1594 0.2969 0.2567 0.054 Uiso 1 1 calc . . .
N31 N 0.1703(3) 0.2629(2) 0.09397(11) 0.0248(7) Uani 1 1 d . . .
H31 H 0.1863 0.2753 0.1279 0.030 Uiso 1 1 calc . . .
N32 N 0.2983(3) 0.0403(2) 0.05301(11) 0.0281(7) Uani 1 1 d . . .
H32 H 0.2372 0.0105 0.0343 0.034 Uiso 1 1 calc . . .
N41 N 0.4384(3) 0.3101(2) 0.18244(12) 0.0340(8) Uani 1 1 d . . .
H41 H 0.4255 0.2861 0.1503 0.041 Uiso 1 1 calc . . .
N42 N 0.3475(3) 0.0844(2) 0.22827(12) 0.0344(8) Uani 1 1 d . . .
H42 H 0.4128 0.0553 0.2328 0.041 Uiso 1 1 calc . . .
C10 C 0.0914(3) 0.7016(3) 0.42308(14) 0.0276(9) Uani 1 1 d . . .
C11 C 0.1232(3) 0.7907(3) 0.45309(14) 0.0291(9) Uani 1 1 d . . .
H11A H 0.1503 0.7942 0.4903 0.035 Uiso 1 1 calc . . .
C12 C 0.1076(3) 0.8733(3) 0.41819(16) 0.0332(9) Uani 1 1 d . . .
H12A H 0.1227 0.9418 0.4278 0.040 Uiso 1 1 calc . . .
C13 C 0.0652(3) 0.8357(3) 0.36621(15) 0.0316(9) Uani 1 1 d . . .
H13 H 0.0460 0.8748 0.3350 0.038 Uiso 1 1 calc . . .
C14 C 0.0566(3) 0.7302(3) 0.36895(14) 0.0292(9) Uani 1 1 d . . .
H14 H 0.0319 0.6859 0.3399 0.035 Uiso 1 1 calc . . .
C15 C 0.0985(3) 0.5993(3) 0.44595(14) 0.0273(8) Uani 1 1 d . . .
C16 C 0.0862(3) 0.4200(3) 0.42863(15) 0.0294(9) Uani 1 1 d . . .
H16A H 0.0316 0.3772 0.4035 0.035 Uiso 1 1 calc R . .
H16B H 0.0717 0.4137 0.4634 0.035 Uiso 1 1 calc R . .
C17 C 0.2038(3) 0.3833(3) 0.43255(13) 0.0283(9) Uani 1 1 d . . .
C18 C 0.3313(4) 0.2411(3) 0.45616(17) 0.0402(10) Uani 1 1 d . . .
H18A H 0.3721 0.2351 0.4939 0.048 Uiso 1 1 calc R A 1
H18B H 0.3762 0.2838 0.4392 0.048 Uiso 1 1 calc R A 1
C20 C 0.3144(4) 0.7054(3) 0.36135(15) 0.0310(9) Uani 1 1 d . . .
C21 C 0.3236(4) 0.8132(3) 0.35940(17) 0.0362(10) Uani 1 1 d . . .
H21A H 0.3065 0.8534 0.3285 0.043 Uiso 1 1 calc . . .
C22 C 0.3626(4) 0.8485(3) 0.41165(18) 0.0418(11) Uani 1 1 d . . .
H22A H 0.3757 0.9168 0.4219 0.050 Uiso 1 1 calc . . .
C23 C 0.3790(3) 0.7640(4) 0.44655(16) 0.0394(11) Uani 1 1 d . . .
H23 H 0.4060 0.7662 0.4838 0.047 Uiso 1 1 calc . . .
C24 C 0.3479(3) 0.6767(3) 0.41540(16) 0.0336(9) Uani 1 1 d . . .
H24 H 0.3491 0.6100 0.4283 0.040 Uiso 1 1 calc . . .
C25 C 0.2727(4) 0.6421(3) 0.31415(15) 0.0341(10) Uani 1 1 d . . .
C26 C 0.2209(5) 0.4715(3) 0.28204(17) 0.0498(13) Uani 1 1 d . . .
H26A H 0.2807 0.4221 0.2829 0.060 Uiso 1 1 calc R . .
H26B H 0.2028 0.5061 0.2476 0.060 Uiso 1 1 calc R . .
C27 C 0.1191(4) 0.4172(3) 0.28763(15) 0.0392(11) Uani 1 1 d . . .
C28 C 0.0131(4) 0.2609(4) 0.27276(17) 0.0530(13) Uani 1 1 d . . .
H28A H -0.0540 0.3038 0.2668 0.064 Uiso 1 1 calc R A 1
H28B H -0.0013 0.2094 0.2447 0.064 Uiso 1 1 calc R A 1
C30 C 0.1425(3) 0.4411(3) 0.08437(14) 0.0241(8) Uani 1 1 d . . .
C31 C 0.1774(3) 0.4669(3) 0.13920(14) 0.0268(8) Uani 1 1 d . . .
H31A H 0.1962 0.4211 0.1678 0.032 Uiso 1 1 calc . . .
C32 C 0.1785(3) 0.5735(3) 0.14287(15) 0.0301(9) Uani 1 1 d . . .
H32A H 0.1997 0.6114 0.1745 0.036 Uiso 1 1 calc . . .
C33 C 0.1426(3) 0.6135(3) 0.09106(15) 0.0299(9) Uani 1 1 d . . .
H33 H 0.1346 0.6828 0.0821 0.036 Uiso 1 1 calc . . .
C34 C 0.1207(3) 0.5325(3) 0.05536(14) 0.0273(9) Uani 1 1 d . . .
H34 H 0.0957 0.5380 0.0182 0.033 Uiso 1 1 calc . . .
C35 C 0.1424(3) 0.3396(3) 0.06056(13) 0.0228(8) Uani 1 1 d . . .
C36 C 0.1756(3) 0.1604(3) 0.07697(15) 0.0276(9) Uani 1 1 d . . .
H36A H 0.1233 0.1521 0.0415 0.033 Uiso 1 1 calc R . .
H36B H 0.1512 0.1149 0.1012 0.033 Uiso 1 1 calc R . .
C37 C 0.2916(3) 0.1301(3) 0.07523(13) 0.0258(8) Uani 1 1 d . . .
C38 C 0.4056(4) -0.0076(3) 0.05970(17) 0.0380(10) Uani 1 1 d . . .
H38A H 0.4588 0.0422 0.0529 0.046 Uiso 1 1 calc R . .
H38B H 0.3977 -0.0623 0.0336 0.046 Uiso 1 1 calc R . .
C39 C 0.4527(4) -0.0509(3) 0.11499(18) 0.0451(12) Uani 1 1 d . . .
H39A H 0.4552 0.0032 0.1410 0.054 Uiso 1 1 calc R . .
H39B H 0.5301 -0.0735 0.1190 0.054 Uiso 1 1 calc R . .
C40 C 0.4329(3) 0.4692(3) 0.13993(15) 0.0282(9) Uani 1 1 d . . .
C41 C 0.4014(3) 0.4344(3) 0.08686(15) 0.0291(9) Uani 1 1 d . . .
H41A H 0.3923 0.3662 0.0760 0.035 Uiso 1 1 calc . . .
C42 C 0.3861(3) 0.5193(3) 0.05321(15) 0.0329(9) Uani 1 1 d . . .
H42A H 0.3652 0.5177 0.0159 0.040 Uiso 1 1 calc . . .
C43 C 0.4074(3) 0.6074(3) 0.08507(16) 0.0343(10) Uani 1 1 d . . .
H43 H 0.4022 0.6747 0.0727 0.041 Uiso 1 1 calc . . .
C44 C 0.4378(3) 0.5769(3) 0.13849(16) 0.0318(9) Uani 1 1 d . . .
H44 H 0.4580 0.6202 0.1681 0.038 Uiso 1 1 calc . . .
C45 C 0.4475(3) 0.4098(3) 0.18878(15) 0.0297(9) Uani 1 1 d . . .
C46 C 0.4484(4) 0.2390(3) 0.22519(16) 0.0388(11) Uani 1 1 d . . .
H46A H 0.4698 0.2753 0.2591 0.047 Uiso 1 1 calc R . .
H46B H 0.5080 0.1899 0.2252 0.047 Uiso 1 1 calc R . .
C47 C 0.3398(4) 0.1837(3) 0.21972(14) 0.0323(10) Uani 1 1 d . . .
C48 C 0.2528(4) 0.0228(3) 0.23031(18) 0.0442(11) Uani 1 1 d . . .
H48A H 0.1839 0.0530 0.2073 0.053 Uiso 1 1 calc R . .
H48B H 0.2462 0.0227 0.2667 0.053 Uiso 1 1 calc R . .
C49 C 0.2624(4) -0.0852(3) 0.21306(16) 0.0459(12) Uani 1 1 d . . .
H49A H 0.2100 -0.1279 0.2256 0.055 Uiso 1 1 calc R . .
H49B H 0.3389 -0.1099 0.2296 0.055 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'
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'
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
C24 Fe1 C14 123.51(17) . . ?
C24 Fe1 C22 68.89(18) . . ?
C14 Fe1 C22 158.98(18) . . ?
C24 Fe1 C11 122.87(16) . . ?
C14 Fe1 C11 68.85(16) . . ?
C22 Fe1 C11 121.12(17) . . ?
C24 Fe1 C10 107.71(17) . . ?
C14 Fe1 C10 41.18(15) . . ?
C22 Fe1 C10 157.69(17) . . ?
C11 Fe1 C10 40.88(15) . . ?
C24 Fe1 C20 41.07(16) . . ?
C14 Fe1 C20 108.23(16) . . ?
C22 Fe1 C20 68.89(17) . . ?
C11 Fe1 C20 160.03(16) . . ?
C10 Fe1 C20 123.94(16) . . ?
C24 Fe1 C12 158.48(16) . . ?
C14 Fe1 C12 68.69(16) . . ?
C22 Fe1 C12 105.93(18) . . ?
C11 Fe1 C12 40.61(16) . . ?
C10 Fe1 C12 68.72(16) . . ?
C20 Fe1 C12 158.42(16) . . ?
C24 Fe1 C21 69.18(17) . . ?
C14 Fe1 C21 123.54(17) . . ?
C22 Fe1 C21 40.58(17) . . ?
C11 Fe1 C21 156.89(17) . . ?
C10 Fe1 C21 160.70(16) . . ?
C20 Fe1 C21 41.30(16) . . ?
C12 Fe1 C21 121.29(17) . . ?
C24 Fe1 C23 40.66(17) . . ?
C14 Fe1 C23 158.98(18) . . ?
C22 Fe1 C23 41.14(19) . . ?
C11 Fe1 C23 106.41(16) . . ?
C10 Fe1 C23 121.95(17) . . ?
C20 Fe1 C23 68.85(17) . . ?
C12 Fe1 C23 121.86(17) . . ?
C21 Fe1 C23 68.90(18) . . ?
C24 Fe1 C13 159.59(17) . . ?
C14 Fe1 C13 40.51(16) . . ?
C22 Fe1 C13 122.37(18) . . ?
C11 Fe1 C13 68.31(16) . . ?
C10 Fe1 C13 68.55(15) . . ?
C20 Fe1 C13 123.14(16) . . ?
C12 Fe1 C13 40.70(16) . . ?
C21 Fe1 C13 107.34(17) . . ?
C23 Fe1 C13 158.56(18) . . ?
C30 Fe2 C40 122.13(15) . . ?
C30 Fe2 C31 41.65(14) . . ?
C40 Fe2 C31 103.84(16) . . ?
C30 Fe2 C41 105.42(15) . . ?
C40 Fe2 C41 41.30(15) . . ?
C31 Fe2 C41 118.22(16) . . ?
C30 Fe2 C32 69.36(16) . . ?
C40 Fe2 C32 118.48(16) . . ?
C31 Fe2 C32 40.95(15) . . ?
C41 Fe2 C32 153.90(16) . . ?
C30 Fe2 C43 156.88(16) . . ?
C40 Fe2 C43 69.32(16) . . ?
C31 Fe2 C43 161.04(16) . . ?
C41 Fe2 C43 68.99(16) . . ?
C32 Fe2 C43 125.56(17) . . ?
C30 Fe2 C44 160.22(15) . . ?
C40 Fe2 C44 41.39(15) . . ?
C31 Fe2 C44 122.84(16) . . ?
C41 Fe2 C44 69.13(16) . . ?
C32 Fe2 C44 106.74(16) . . ?
C43 Fe2 C44 40.66(16) . . ?
C30 Fe2 C42 120.43(16) . . ?
C40 Fe2 C42 69.15(16) . . ?
C31 Fe2 C42 154.88(16) . . ?
C41 Fe2 C42 40.81(16) . . ?
C32 Fe2 C42 163.61(17) . . ?
C43 Fe2 C42 40.87(16) . . ?
C44 Fe2 C42 68.61(17) . . ?
C30 Fe2 C34 41.05(15) . . ?
C40 Fe2 C34 160.97(16) . . ?
C31 Fe2 C34 69.06(15) . . ?
C41 Fe2 C34 125.23(15) . . ?
C32 Fe2 C34 68.42(15) . . ?
C43 Fe2 C34 122.82(16) . . ?
C44 Fe2 C34 157.16(16) . . ?
C42 Fe2 C34 109.40(15) . . ?
C30 Fe2 C33 68.71(15) . . ?
C40 Fe2 C33 155.34(16) . . ?
C31 Fe2 C33 68.68(15) . . ?
C41 Fe2 C33 163.06(15) . . ?
C32 Fe2 C33 40.66(15) . . ?
C43 Fe2 C33 109.80(17) . . ?
C44 Fe2 C33 121.72(16) . . ?
C42 Fe2 C33 127.31(16) . . ?
C34 Fe2 C33 40.18(15) . . ?
C19A S111 S211 105.0(3) . . ?
C29A S211 S111 107.0(3) . . ?
C18 C19A S111 111.2(4) . . ?
C18 C19A H19A 109.4 . . ?
S111 C19A H19A 109.4 . . ?
C18 C19A H19B 109.4 . . ?
S111 C19A H19B 109.4 . . ?
H19A C19A H19B 108.0 . . ?
C28 C29A S211 119.1(5) . . ?
C28 C29A H29A 107.5 . . ?
S211 C29A H29A 107.5 . . ?
C28 C29A H29B 107.5 . . ?
S211 C29A H29B 107.5 . . ?
H29A C29A H29B 107.0 . . ?
C19B S122 S222 107.2(6) . . ?
C29B S222 S122 106.8(7) . . ?
C18 C19B S122 110.2(8) . . ?
C18 C19B H19C 109.6 . . ?
S122 C19B H19C 109.6 . . ?
C18 C19B H19D 109.6 . . ?
S122 C19B H19D 109.6 . . ?
H19C C19B H19D 108.1 . . ?
C28 C29B S222 118.0(9) . . ?
C28 C29B H29C 107.8 . . ?
S222 C29B H29C 107.8 . . ?
C28 C29B H29D 107.8 . . ?
S222 C29B H29D 107.8 . . ?
H29C C29B H29D 107.1 . . ?
C39 S3 S4 107.46(16) . . ?
C49 S4 S3 105.09(18) . . ?
C15 N11 C16 121.4(3) . . ?
C15 N11 H11 119.3 . . ?
C16 N11 H11 119.3 . . ?
C17 N12 C18 121.9(4) . . ?
C17 N12 H12 119.0 . . ?
C18 N12 H12 119.0 . . ?
C25 N21 C26 122.7(3) . . ?
C25 N21 H21 118.6 . . ?
C26 N21 H21 118.6 . . ?
C27 N22 C28 121.1(4) . . ?
C27 N22 H22 119.5 . . ?
C28 N22 H22 119.5 . . ?
C35 N31 C36 122.9(3) . . ?
C35 N31 H31 118.6 . . ?
C36 N31 H31 118.6 . . ?
C37 N32 C38 120.3(3) . . ?
C37 N32 H32 119.8 . . ?
C38 N32 H32 119.8 . . ?
C45 N41 C46 124.2(3) . . ?
C45 N41 H41 117.9 . . ?
C46 N41 H41 117.9 . . ?
C47 N42 C48 122.8(4) . . ?
C47 N42 H42 118.6 . . ?
C48 N42 H42 118.6 . . ?
C11 C10 C14 107.3(3) . . ?
C11 C10 C15 124.2(3) . . ?
C14 C10 C15 128.4(4) . . ?
C11 C10 Fe1 69.5(2) . . ?
C14 C10 Fe1 69.1(2) . . ?
C15 C10 Fe1 125.1(3) . . ?
C12 C11 C10 108.5(3) . . ?
C12 C11 Fe1 70.0(2) . . ?
C10 C11 Fe1 69.6(2) . . ?
C12 C11 H11A 125.8 . . ?
C10 C11 H11A 125.8 . . ?
Fe1 C11 H11A 126.2 . . ?
C11 C12 C13 107.8(3) . . ?
C11 C12 Fe1 69.4(2) . . ?
C13 C12 Fe1 69.8(2) . . ?
C11 C12 H12A 126.1 . . ?
C13 C12 H12A 126.1 . . ?
Fe1 C12 H12A 126.2 . . ?
C14 C13 C12 108.3(3) . . ?
C14 C13 Fe1 69.1(2) . . ?
C12 C13 Fe1 69.5(2) . . ?
C14 C13 H13 125.8 . . ?
C12 C13 H13 125.8 . . ?
Fe1 C13 H13 127.2 . . ?
C13 C14 C10 108.1(3) . . ?
C13 C14 Fe1 70.4(2) . . ?
C10 C14 Fe1 69.7(2) . . ?
C13 C14 H14 126.0 . . ?
C10 C14 H14 126.0 . . ?
Fe1 C14 H14 125.5 . . ?
O11 C15 N11 122.6(4) . . ?
O11 C15 C10 121.1(4) . . ?
N11 C15 C10 116.2(3) . . ?
N11 C16 C17 111.4(3) . . ?
N11 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
N11 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
O12 C17 N12 122.9(4) . . ?
O12 C17 C16 122.7(3) . . ?
N12 C17 C16 114.3(4) . . ?
N12 C18 C19A 112.7(4) . . ?
N12 C18 C19B 102.2(5) . . ?
C19A C18 C19B 56.1(5) . . ?
N12 C18 H18A 109.1 . . ?
C19A C18 H18A 109.1 . . ?
C19B C18 H18A 148.8 . . ?
N12 C18 H18B 109.1 . . ?
C19A C18 H18B 109.1 . . ?
C19B C18 H18B 60.9 . . ?
H18A C18 H18B 107.8 . . ?
C24 C20 C21 107.4(4) . . ?
C24 C20 C25 129.2(4) . . ?
C21 C20 C25 123.4(4) . . ?
C24 C20 Fe1 68.9(2) . . ?
C21 C20 Fe1 69.4(2) . . ?
C25 C20 Fe1 125.0(3) . . ?
C22 C21 C20 107.7(4) . . ?
C22 C21 Fe1 69.4(3) . . ?
C20 C21 Fe1 69.3(2) . . ?
C22 C21 H21A 126.1 . . ?
C20 C21 H21A 126.1 . . ?
Fe1 C21 H21A 126.8 . . ?
C21 C22 C23 108.6(4) . . ?
C21 C22 Fe1 70.1(2) . . ?
C23 C22 Fe1 69.8(2) . . ?
C21 C22 H22A 125.7 . . ?
C23 C22 H22A 125.7 . . ?
Fe1 C22 H22A 126.0 . . ?
C24 C23 C22 107.5(4) . . ?
C24 C23 Fe1 69.0(2) . . ?
C22 C23 Fe1 69.0(2) . . ?
C24 C23 H23 126.2 . . ?
C22 C23 H23 126.2 . . ?
Fe1 C23 H23 127.3 . . ?
C23 C24 C20 108.8(4) . . ?
C23 C24 Fe1 70.3(2) . . ?
C20 C24 Fe1 70.0(2) . . ?
C23 C24 H24 125.6 . . ?
C20 C24 H24 125.6 . . ?
Fe1 C24 H24 125.6 . . ?
O21 C25 N21 122.9(4) . . ?
O21 C25 C20 121.7(4) . . ?
N21 C25 C20 115.3(4) . . ?
N21 C26 C27 111.4(4) . . ?
N21 C26 H26A 109.3 . . ?
C27 C26 H26A 109.3 . . ?
N21 C26 H26B 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
O22 C27 N22 122.6(5) . . ?
O22 C27 C26 122.3(4) . . ?
N22 C27 C26 115.1(4) . . ?
C29A C28 N22 111.3(4) . . ?
C29A C28 C29B 46.7(6) . . ?
N22 C28 C29B 120.5(7) . . ?
C29A C28 H28A 109.4 . . ?
N22 C28 H28A 109.4 . . ?
C29B C28 H28A 129.6 . . ?
C29A C28 H28B 109.4 . . ?
N22 C28 H28B 109.4 . . ?
C29B C28 H28B 63.2 . . ?
H28A C28 H28B 108.0 . . ?
C34 C30 C31 107.5(3) . . ?
C34 C30 C35 124.6(3) . . ?
C31 C30 C35 127.5(3) . . ?
C34 C30 Fe2 70.5(2) . . ?
C31 C30 Fe2 69.5(2) . . ?
C35 C30 Fe2 119.5(3) . . ?
C32 C31 C30 107.6(3) . . ?
C32 C31 Fe2 69.9(2) . . ?
C30 C31 Fe2 68.8(2) . . ?
C32 C31 H31A 126.2 . . ?
C30 C31 H31A 126.2 . . ?
Fe2 C31 H31A 126.6 . . ?
C31 C32 C33 108.3(3) . . ?
C31 C32 Fe2 69.1(2) . . ?
C33 C32 Fe2 70.6(2) . . ?
C31 C32 H32A 125.9 . . ?
C33 C32 H32A 125.9 . . ?
Fe2 C32 H32A 126.0 . . ?
C34 C33 C32 108.1(3) . . ?
C34 C33 Fe2 69.3(2) . . ?
C32 C33 Fe2 68.7(2) . . ?
C34 C33 H33 126.0 . . ?
C32 C33 H33 126.0 . . ?
Fe2 C33 H33 127.6 . . ?
C33 C34 C30 108.6(3) . . ?
C33 C34 Fe2 70.6(2) . . ?
C30 C34 Fe2 68.5(2) . . ?
C33 C34 H34 125.7 . . ?
C30 C34 H34 125.7 . . ?
Fe2 C34 H34 126.9 . . ?
O31 C35 N31 123.2(3) . . ?
O31 C35 C30 120.4(3) . . ?
N31 C35 C30 116.4(3) . . ?
N31 C36 C37 112.8(3) . . ?
N31 C36 H36A 109.0 . . ?
C37 C36 H36A 109.0 . . ?
N31 C36 H36B 109.0 . . ?
C37 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
O32 C37 N32 122.0(4) . . ?
O32 C37 C36 122.7(3) . . ?
N32 C37 C36 115.2(3) . . ?
N32 C38 C39 112.3(4) . . ?
N32 C38 H38A 109.2 . . ?
C39 C38 H38A 109.2 . . ?
N32 C38 H38B 109.2 . . ?
C39 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C38 C39 S3 114.0(3) . . ?
C38 C39 H39A 108.8 . . ?
S3 C39 H39A 108.8 . . ?
C38 C39 H39B 108.8 . . ?
S3 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C41 C40 C44 107.4(3) . . ?
C41 C40 C45 128.3(3) . . ?
C44 C40 C45 124.0(4) . . ?
C41 C40 Fe2 69.5(2) . . ?
C44 C40 Fe2 70.1(2) . . ?
C45 C40 Fe2 121.1(3) . . ?
C42 C41 C40 108.2(3) . . ?
C42 C41 Fe2 70.2(2) . . ?
C40 C41 Fe2 69.2(2) . . ?
C42 C41 H41A 125.9 . . ?
C40 C41 H41A 125.9 . . ?
Fe2 C41 H41A 126.3 . . ?
C41 C42 C43 108.2(3) . . ?
C41 C42 Fe2 69.0(2) . . ?
C43 C42 Fe2 69.5(2) . . ?
C41 C42 H42A 125.9 . . ?
C43 C42 H42A 125.9 . . ?
Fe2 C42 H42A 127.1 . . ?
C44 C43 C42 108.0(3) . . ?
C44 C43 Fe2 69.7(2) . . ?
C42 C43 Fe2 69.6(2) . . ?
C44 C43 H43 126.0 . . ?
C42 C43 H43 126.0 . . ?
Fe2 C43 H43 126.3 . . ?
C43 C44 C40 108.1(3) . . ?
C43 C44 Fe2 69.7(2) . . ?
C40 C44 Fe2 68.5(2) . . ?
C43 C44 H44 126.0 . . ?
C40 C44 H44 126.0 . . ?
Fe2 C44 H44 127.4 . . ?
O41 C45 N41 122.8(4) . . ?
O41 C45 C40 121.5(3) . . ?
N41 C45 C40 115.7(3) . . ?
N41 C46 C47 111.1(3) . . ?
N41 C46 H46A 109.4 . . ?
C47 C46 H46A 109.4 . . ?
N41 C46 H46B 109.4 . . ?
C47 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
O42 C47 N42 122.8(4) . . ?
O42 C47 C46 120.9(3) . . ?
N42 C47 C46 116.3(4) . . ?
N42 C48 C49 112.9(4) . . ?
N42 C48 H48A 109.0 . . ?
C49 C48 H48A 109.0 . . ?
N42 C48 H48B 109.0 . . ?
C49 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C48 C49 S4 112.6(3) . . ?
C48 C49 H49A 109.1 . . ?
S4 C49 H49A 109.1 . . ?
C48 C49 H49B 109.1 . . ?
S4 C49 H49B 109.1 . . ?
H49A C49 H49B 107.8 . . ?
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 C24 2.027(4) . ?
Fe1 C14 2.028(4) . ?
Fe1 C22 2.033(4) . ?
Fe1 C11 2.034(4) . ?
Fe1 C10 2.036(4) . ?
Fe1 C20 2.041(4) . ?
Fe1 C12 2.041(4) . ?
Fe1 C21 2.042(4) . ?
Fe1 C23 2.045(4) . ?
Fe1 C13 2.046(4) . ?
Fe2 C30 2.016(4) . ?
Fe2 C40 2.021(4) . ?
Fe2 C31 2.025(4) . ?
Fe2 C41 2.026(4) . ?
Fe2 C32 2.036(4) . ?
Fe2 C43 2.041(4) . ?
Fe2 C44 2.041(4) . ?
Fe2 C42 2.041(4) . ?
Fe2 C34 2.043(4) . ?
Fe2 C33 2.060(4) . ?
S111 C19A 1.821(6) . ?
S111 S211 2.021(4) . ?
S211 C29A 1.813(8) . ?
C19A C18 1.502(7) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C29A C28 1.449(8) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
S122 C19B 1.794(16) . ?
S122 S222 2.020(9) . ?
S222 C29B 1.793(15) . ?
C19B C18 1.774(15) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C29B C28 1.554(15) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
S3 C39 1.806(5) . ?
S3 S4 2.032(2) . ?
S4 C49 1.818(4) . ?
O11 C15 1.238(4) . ?
O12 C17 1.225(5) . ?
O21 C25 1.235(5) . ?
O22 C27 1.232(5) . ?
O31 C35 1.243(4) . ?
O32 C37 1.231(4) . ?
O41 C45 1.246(5) . ?
O42 C47 1.243(5) . ?
N11 C15 1.344(5) . ?
N11 C16 1.438(5) . ?
N11 H11 0.8800 . ?
N12 C17 1.346(5) . ?
N12 C18 1.444(5) . ?
N12 H12 0.8800 . ?
N21 C25 1.342(5) . ?
N21 C26 1.446(5) . ?
N21 H21 0.8800 . ?
N22 C27 1.337(6) . ?
N22 C28 1.462(6) . ?
N22 H22 0.8800 . ?
N31 C35 1.332(5) . ?
N31 C36 1.443(5) . ?
N31 H31 0.8800 . ?
N32 C37 1.344(5) . ?
N32 C38 1.449(5) . ?
N32 H32 0.8800 . ?
N41 C45 1.338(5) . ?
N41 C46 1.454(5) . ?
N41 H41 0.8800 . ?
N42 C47 1.339(5) . ?
N42 C48 1.453(6) . ?
N42 H42 0.8800 . ?
C10 C11 1.422(5) . ?
C10 C14 1.429(5) . ?
C10 C15 1.482(5) . ?
C11 C12 1.414(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.422(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.411(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C16 C17 1.524(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C20 C24 1.427(6) . ?
C20 C21 1.440(6) . ?
C20 C25 1.477(6) . ?
C21 C22 1.413(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.433(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.415(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C26 C27 1.504(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C30 C34 1.423(5) . ?
C30 C31 1.437(5) . ?
C30 C35 1.490(5) . ?
C31 C32 1.421(5) . ?
C31 H31A 0.9500 . ?
C32 C33 1.423(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.410(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C36 C37 1.516(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C38 C39 1.530(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.427(5) . ?
C40 C44 1.436(5) . ?
C40 C45 1.483(5) . ?
C41 C42 1.418(6) . ?
C41 H41A 0.9500 . ?
C42 C43 1.425(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.418(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C46 C47 1.514(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C48 C49 1.522(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
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
C19A S111 S211 C29A 99.0(3) . . . . ?
S211 S111 C19A C18 -109.1(5) . . . . ?
S111 S211 C29A C28 83.7(5) . . . . ?
C19B S122 S222 C29B 97.0(8) . . . . ?
S222 S122 C19B C18 73.4(8) . . . . ?
S122 S222 C29B C28 -96.0(12) . . . . ?
C39 S3 S4 C49 -96.5(2) . . . . ?
C24 Fe1 C10 C11 120.1(2) . . . . ?
C14 Fe1 C10 C11 -118.9(3) . . . . ?
C22 Fe1 C10 C11 42.7(5) . . . . ?
C20 Fe1 C10 C11 162.5(2) . . . . ?
C12 Fe1 C10 C11 -37.4(2) . . . . ?
C21 Fe1 C10 C11 -162.4(5) . . . . ?
C23 Fe1 C10 C11 77.8(3) . . . . ?
C13 Fe1 C10 C11 -81.2(2) . . . . ?
C24 Fe1 C10 C14 -121.0(2) . . . . ?
C22 Fe1 C10 C14 161.6(4) . . . . ?
C11 Fe1 C10 C14 118.9(3) . . . . ?
C20 Fe1 C10 C14 -78.6(3) . . . . ?
C12 Fe1 C10 C14 81.5(2) . . . . ?
C21 Fe1 C10 C14 -43.5(6) . . . . ?
C23 Fe1 C10 C14 -163.3(2) . . . . ?
C13 Fe1 C10 C14 37.7(2) . . . . ?
C24 Fe1 C10 C15 2.0(4) . . . . ?
C14 Fe1 C10 C15 123.0(4) . . . . ?
C22 Fe1 C10 C15 -75.4(6) . . . . ?
C11 Fe1 C10 C15 -118.1(4) . . . . ?
C20 Fe1 C10 C15 44.4(4) . . . . ?
C12 Fe1 C10 C15 -155.4(4) . . . . ?
C21 Fe1 C10 C15 79.5(6) . . . . ?
C23 Fe1 C10 C15 -40.3(4) . . . . ?
C13 Fe1 C10 C15 160.7(4) . . . . ?
C14 C10 C11 C12 0.4(5) . . . . ?
C15 C10 C11 C12 178.6(4) . . . . ?
Fe1 C10 C11 C12 59.4(3) . . . . ?
C14 C10 C11 Fe1 -59.0(3) . . . . ?
C15 C10 C11 Fe1 119.3(4) . . . . ?
C24 Fe1 C11 C12 161.4(2) . . . . ?
C14 Fe1 C11 C12 -81.5(3) . . . . ?
C22 Fe1 C11 C12 77.8(3) . . . . ?
C10 Fe1 C11 C12 -119.7(3) . . . . ?
C20 Fe1 C11 C12 -166.8(4) . . . . ?
C21 Fe1 C11 C12 45.6(5) . . . . ?
C23 Fe1 C11 C12 120.1(3) . . . . ?
C13 Fe1 C11 C12 -37.9(2) . . . . ?
C24 Fe1 C11 C10 -78.9(3) . . . . ?
C14 Fe1 C11 C10 38.2(2) . . . . ?
C22 Fe1 C11 C10 -162.5(2) . . . . ?
C20 Fe1 C11 C10 -47.1(5) . . . . ?
C12 Fe1 C11 C10 119.7(3) . . . . ?
C21 Fe1 C11 C10 165.3(4) . . . . ?
C23 Fe1 C11 C10 -120.2(2) . . . . ?
C13 Fe1 C11 C10 81.8(2) . . . . ?
C10 C11 C12 C13 0.4(5) . . . . ?
Fe1 C11 C12 C13 59.5(3) . . . . ?
C10 C11 C12 Fe1 -59.2(3) . . . . ?
C24 Fe1 C12 C11 -46.8(6) . . . . ?
C14 Fe1 C12 C11 81.9(3) . . . . ?
C22 Fe1 C12 C11 -119.5(3) . . . . ?
C10 Fe1 C12 C11 37.6(2) . . . . ?
C20 Fe1 C12 C11 167.7(4) . . . . ?
C21 Fe1 C12 C11 -160.9(2) . . . . ?
C23 Fe1 C12 C11 -77.7(3) . . . . ?
C13 Fe1 C12 C11 119.0(3) . . . . ?
C24 Fe1 C12 C13 -165.8(4) . . . . ?
C14 Fe1 C12 C13 -37.1(2) . . . . ?
C22 Fe1 C12 C13 121.5(3) . . . . ?
C11 Fe1 C12 C13 -119.0(3) . . . . ?
C10 Fe1 C12 C13 -81.4(2) . . . . ?
C20 Fe1 C12 C13 48.7(6) . . . . ?
C21 Fe1 C12 C13 80.1(3) . . . . ?
C23 Fe1 C12 C13 163.3(2) . . . . ?
C11 C12 C13 C14 -1.0(5) . . . . ?
Fe1 C12 C13 C14 58.3(3) . . . . ?
C11 C12 C13 Fe1 -59.3(3) . . . . ?
C24 Fe1 C13 C14 44.9(6) . . . . ?
C22 Fe1 C13 C14 163.6(2) . . . . ?
C11 Fe1 C13 C14 -82.4(3) . . . . ?
C10 Fe1 C13 C14 -38.3(2) . . . . ?
C20 Fe1 C13 C14 79.1(3) . . . . ?
C12 Fe1 C13 C14 -120.2(3) . . . . ?
C21 Fe1 C13 C14 121.7(3) . . . . ?
C23 Fe1 C13 C14 -162.0(4) . . . . ?
C24 Fe1 C13 C12 165.1(4) . . . . ?
C14 Fe1 C13 C12 120.2(3) . . . . ?
C22 Fe1 C13 C12 -76.2(3) . . . . ?
C11 Fe1 C13 C12 37.8(2) . . . . ?
C10 Fe1 C13 C12 81.9(3) . . . . ?
C20 Fe1 C13 C12 -160.7(2) . . . . ?
C21 Fe1 C13 C12 -118.1(2) . . . . ?
C23 Fe1 C13 C12 -41.8(6) . . . . ?
C12 C13 C14 C10 1.3(5) . . . . ?
Fe1 C13 C14 C10 59.8(3) . . . . ?
C12 C13 C14 Fe1 -58.5(3) . . . . ?
C11 C10 C14 C13 -1.0(5) . . . . ?
C15 C10 C14 C13 -179.1(4) . . . . ?
Fe1 C10 C14 C13 -60.2(3) . . . . ?
C11 C10 C14 Fe1 59.2(3) . . . . ?
C15 C10 C14 Fe1 -118.9(4) . . . . ?
C24 Fe1 C14 C13 -162.8(2) . . . . ?
C22 Fe1 C14 C13 -41.6(6) . . . . ?
C11 Fe1 C14 C13 81.0(3) . . . . ?
C10 Fe1 C14 C13 118.9(3) . . . . ?
C20 Fe1 C14 C13 -120.0(3) . . . . ?
C12 Fe1 C14 C13 37.2(2) . . . . ?
C21 Fe1 C14 C13 -77.0(3) . . . . ?
C23 Fe1 C14 C13 161.6(4) . . . . ?
C24 Fe1 C14 C10 78.3(3) . . . . ?
C22 Fe1 C14 C10 -160.5(4) . . . . ?
C11 Fe1 C14 C10 -37.9(2) . . . . ?
C20 Fe1 C14 C10 121.1(2) . . . . ?
C12 Fe1 C14 C10 -81.6(2) . . . . ?
C21 Fe1 C14 C10 164.2(2) . . . . ?
C23 Fe1 C14 C10 42.7(5) . . . . ?
C13 Fe1 C14 C10 -118.9(3) . . . . ?
C16 N11 C15 O11 -8.9(6) . . . . ?
C16 N11 C15 C10 173.2(4) . . . . ?
C11 C10 C15 O11 5.9(6) . . . . ?
C14 C10 C15 O11 -176.2(4) . . . . ?
Fe1 C10 C15 O11 93.6(4) . . . . ?
C11 C10 C15 N11 -176.2(4) . . . . ?
C14 C10 C15 N11 1.7(6) . . . . ?
Fe1 C10 C15 N11 -88.5(4) . . . . ?
C15 N11 C16 C17 -86.2(4) . . . . ?
C18 N12 C17 O12 0.1(6) . . . . ?
C18 N12 C17 C16 177.9(3) . . . . ?
N11 C16 C17 O12 -6.0(5) . . . . ?
N11 C16 C17 N12 176.2(3) . . . . ?
C17 N12 C18 C19A -129.1(4) . . . . ?
C17 N12 C18 C19B -71.0(6) . . . . ?
S111 C19A C18 N12 74.5(5) . . . . ?
S111 C19A C18 C19B -15.2(6) . . . . ?
S122 C19B C18 N12 -85.9(8) . . . . ?
S122 C19B C18 C19A 23.4(6) . . . . ?
C14 Fe1 C20 C24 -120.4(2) . . . . ?
C22 Fe1 C20 C24 81.7(3) . . . . ?
C11 Fe1 C20 C24 -42.3(6) . . . . ?
C10 Fe1 C20 C24 -77.6(3) . . . . ?
C12 Fe1 C20 C24 161.5(4) . . . . ?
C21 Fe1 C20 C24 119.1(4) . . . . ?
C23 Fe1 C20 C24 37.4(3) . . . . ?
C13 Fe1 C20 C24 -162.6(2) . . . . ?
C24 Fe1 C20 C21 -119.1(4) . . . . ?
C14 Fe1 C20 C21 120.4(3) . . . . ?
C22 Fe1 C20 C21 -37.4(3) . . . . ?
C11 Fe1 C20 C21 -161.5(4) . . . . ?
C10 Fe1 C20 C21 163.2(2) . . . . ?
C12 Fe1 C20 C21 42.4(6) . . . . ?
C23 Fe1 C20 C21 -81.7(3) . . . . ?
C13 Fe1 C20 C21 78.2(3) . . . . ?
C24 Fe1 C20 C25 123.9(4) . . . . ?
C14 Fe1 C20 C25 3.4(4) . . . . ?
C22 Fe1 C20 C25 -154.4(4) . . . . ?
C11 Fe1 C20 C25 81.5(6) . . . . ?
C10 Fe1 C20 C25 46.2(4) . . . . ?
C12 Fe1 C20 C25 -74.6(6) . . . . ?
C21 Fe1 C20 C25 -117.0(4) . . . . ?
C23 Fe1 C20 C25 161.3(4) . . . . ?
C13 Fe1 C20 C25 -38.8(4) . . . . ?
C24 C20 C21 C22 0.3(5) . . . . ?
C25 C20 C21 C22 178.0(4) . . . . ?
Fe1 C20 C21 C22 58.9(3) . . . . ?
C24 C20 C21 Fe1 -58.7(3) . . . . ?
C25 C20 C21 Fe1 119.1(4) . . . . ?
C24 Fe1 C21 C22 -81.5(3) . . . . ?
C14 Fe1 C21 C22 161.4(3) . . . . ?
C11 Fe1 C21 C22 44.6(5) . . . . ?
C10 Fe1 C21 C22 -165.7(4) . . . . ?
C20 Fe1 C21 C22 -119.3(4) . . . . ?
C12 Fe1 C21 C22 77.5(3) . . . . ?
C23 Fe1 C21 C22 -37.8(3) . . . . ?
C13 Fe1 C21 C22 119.8(3) . . . . ?
C24 Fe1 C21 C20 37.9(2) . . . . ?
C14 Fe1 C21 C20 -79.3(3) . . . . ?
C22 Fe1 C21 C20 119.3(4) . . . . ?
C11 Fe1 C21 C20 163.9(4) . . . . ?
C10 Fe1 C21 C20 -46.3(6) . . . . ?
C12 Fe1 C21 C20 -163.1(2) . . . . ?
C23 Fe1 C21 C20 81.6(3) . . . . ?
C13 Fe1 C21 C20 -120.8(3) . . . . ?
C20 C21 C22 C23 0.5(5) . . . . ?
Fe1 C21 C22 C23 59.4(3) . . . . ?
C20 C21 C22 Fe1 -58.9(3) . . . . ?
C24 Fe1 C22 C21 82.3(3) . . . . ?
C14 Fe1 C22 C21 -47.9(6) . . . . ?
C11 Fe1 C22 C21 -161.2(2) . . . . ?
C10 Fe1 C22 C21 167.6(4) . . . . ?
C20 Fe1 C22 C21 38.1(3) . . . . ?
C12 Fe1 C22 C21 -119.8(3) . . . . ?
C23 Fe1 C22 C21 119.7(4) . . . . ?
C13 Fe1 C22 C21 -78.6(3) . . . . ?
C24 Fe1 C22 C23 -37.4(2) . . . . ?
C14 Fe1 C22 C23 -167.6(4) . . . . ?
C11 Fe1 C22 C23 79.1(3) . . . . ?
C10 Fe1 C22 C23 47.9(6) . . . . ?
C20 Fe1 C22 C23 -81.6(3) . . . . ?
C12 Fe1 C22 C23 120.5(3) . . . . ?
C21 Fe1 C22 C23 -119.7(4) . . . . ?
C13 Fe1 C22 C23 161.7(2) . . . . ?
C21 C22 C23 C24 -1.1(5) . . . . ?
Fe1 C22 C23 C24 58.4(3) . . . . ?
C21 C22 C23 Fe1 -59.5(3) . . . . ?
C14 Fe1 C23 C24 48.1(6) . . . . ?
C22 Fe1 C23 C24 -119.5(4) . . . . ?
C11 Fe1 C23 C24 121.7(3) . . . . ?
C10 Fe1 C23 C24 79.9(3) . . . . ?
C20 Fe1 C23 C24 -37.8(3) . . . . ?
C12 Fe1 C23 C24 163.2(2) . . . . ?
C21 Fe1 C23 C24 -82.2(3) . . . . ?
C13 Fe1 C23 C24 -166.0(4) . . . . ?
C24 Fe1 C23 C22 119.5(4) . . . . ?
C14 Fe1 C23 C22 167.6(4) . . . . ?
C11 Fe1 C23 C22 -118.8(3) . . . . ?
C10 Fe1 C23 C22 -160.6(2) . . . . ?
C20 Fe1 C23 C22 81.7(3) . . . . ?
C12 Fe1 C23 C22 -77.3(3) . . . . ?
C21 Fe1 C23 C22 37.3(2) . . . . ?
C13 Fe1 C23 C22 -46.5(6) . . . . ?
C22 C23 C24 C20 1.3(5) . . . . ?
Fe1 C23 C24 C20 59.7(3) . . . . ?
C22 C23 C24 Fe1 -58.4(3) . . . . ?
C21 C20 C24 C23 -0.9(5) . . . . ?
C25 C20 C24 C23 -178.5(4) . . . . ?
Fe1 C20 C24 C23 -59.9(3) . . . . ?
C21 C20 C24 Fe1 59.0(3) . . . . ?
C25 C20 C24 Fe1 -118.6(5) . . . . ?
C14 Fe1 C24 C23 -161.3(3) . . . . ?
C22 Fe1 C24 C23 37.9(3) . . . . ?
C11 Fe1 C24 C23 -76.3(3) . . . . ?
C10 Fe1 C24 C23 -118.7(3) . . . . ?
C20 Fe1 C24 C23 119.6(4) . . . . ?
C12 Fe1 C24 C23 -41.9(6) . . . . ?
C21 Fe1 C24 C23 81.5(3) . . . . ?
C13 Fe1 C24 C23 165.3(4) . . . . ?
C14 Fe1 C24 C20 79.1(3) . . . . ?
C22 Fe1 C24 C20 -81.7(3) . . . . ?
C11 Fe1 C24 C20 164.1(2) . . . . ?
C10 Fe1 C24 C20 121.7(2) . . . . ?
C12 Fe1 C24 C20 -161.5(4) . . . . ?
C21 Fe1 C24 C20 -38.1(2) . . . . ?
C23 Fe1 C24 C20 -119.6(4) . . . . ?
C13 Fe1 C24 C20 45.8(6) . . . . ?
C26 N21 C25 O21 -0.8(8) . . . . ?
C26 N21 C25 C20 -179.7(4) . . . . ?
C24 C20 C25 O21 -176.0(4) . . . . ?
C21 C20 C25 O21 6.8(7) . . . . ?
Fe1 C20 C25 O21 93.7(5) . . . . ?
C24 C20 C25 N21 2.9(7) . . . . ?
C21 C20 C25 N21 -174.3(4) . . . . ?
Fe1 C20 C25 N21 -87.3(5) . . . . ?
C25 N21 C26 C27 -123.3(5) . . . . ?
C28 N22 C27 O22 -1.0(6) . . . . ?
C28 N22 C27 C26 -179.7(4) . . . . ?
N21 C26 C27 O22 32.4(6) . . . . ?
N21 C26 C27 N22 -148.9(4) . . . . ?
S211 C29A C28 N22 -78.8(6) . . . . ?
S211 C29A C28 C29B 33.6(9) . . . . ?
C27 N22 C28 C29A -85.8(6) . . . . ?
C27 N22 C28 C29B -137.1(7) . . . . ?
S222 C29B C28 C29A -17.8(7) . . . . ?
S222 C29B C28 N22 73.6(13) . . . . ?
C40 Fe2 C30 C34 -168.1(2) . . . . ?
C31 Fe2 C30 C34 118.2(3) . . . . ?
C41 Fe2 C30 C34 -126.5(2) . . . . ?
C32 Fe2 C30 C34 80.4(2) . . . . ?
C43 Fe2 C30 C34 -54.0(5) . . . . ?
C44 Fe2 C30 C34 162.5(4) . . . . ?
C42 Fe2 C30 C34 -84.9(3) . . . . ?
C33 Fe2 C30 C34 36.8(2) . . . . ?
C40 Fe2 C30 C31 73.7(3) . . . . ?
C41 Fe2 C30 C31 115.3(2) . . . . ?
C32 Fe2 C30 C31 -37.7(2) . . . . ?
C43 Fe2 C30 C31 -172.2(4) . . . . ?
C44 Fe2 C30 C31 44.3(6) . . . . ?
C42 Fe2 C30 C31 156.9(2) . . . . ?
C34 Fe2 C30 C31 -118.2(3) . . . . ?
C33 Fe2 C30 C31 -81.4(2) . . . . ?
C40 Fe2 C30 C35 -48.7(3) . . . . ?
C31 Fe2 C30 C35 -122.4(4) . . . . ?
C41 Fe2 C30 C35 -7.0(3) . . . . ?
C32 Fe2 C30 C35 -160.1(3) . . . . ?
C43 Fe2 C30 C35 65.5(5) . . . . ?
C44 Fe2 C30 C35 -78.0(6) . . . . ?
C42 Fe2 C30 C35 34.5(3) . . . . ?
C34 Fe2 C30 C35 119.5(4) . . . . ?
C33 Fe2 C30 C35 156.2(3) . . . . ?
C34 C30 C31 C32 -1.2(5) . . . . ?
C35 C30 C31 C32 171.5(4) . . . . ?
Fe2 C30 C31 C32 59.4(3) . . . . ?
C34 C30 C31 Fe2 -60.6(3) . . . . ?
C35 C30 C31 Fe2 112.1(4) . . . . ?
C30 Fe2 C31 C32 -119.1(3) . . . . ?
C40 Fe2 C31 C32 117.7(2) . . . . ?
C41 Fe2 C31 C32 159.5(2) . . . . ?
C43 Fe2 C31 C32 51.5(6) . . . . ?
C44 Fe2 C31 C32 77.3(3) . . . . ?
C42 Fe2 C31 C32 -172.0(3) . . . . ?
C34 Fe2 C31 C32 -80.8(2) . . . . ?
C33 Fe2 C31 C32 -37.6(2) . . . . ?
C40 Fe2 C31 C30 -123.2(2) . . . . ?
C41 Fe2 C31 C30 -81.4(2) . . . . ?
C32 Fe2 C31 C30 119.1(3) . . . . ?
C43 Fe2 C31 C30 170.5(4) . . . . ?
C44 Fe2 C31 C30 -163.7(2) . . . . ?
C42 Fe2 C31 C30 -52.9(4) . . . . ?
C34 Fe2 C31 C30 38.3(2) . . . . ?
C33 Fe2 C31 C30 81.5(2) . . . . ?
C30 C31 C32 C33 1.2(5) . . . . ?
Fe2 C31 C32 C33 60.0(3) . . . . ?
C30 C31 C32 Fe2 -58.7(3) . . . . ?
C30 Fe2 C32 C31 38.4(2) . . . . ?
C40 Fe2 C32 C31 -77.9(3) . . . . ?
C41 Fe2 C32 C31 -44.6(5) . . . . ?
C43 Fe2 C32 C31 -161.8(2) . . . . ?
C44 Fe2 C32 C31 -121.2(2) . . . . ?
C42 Fe2 C32 C31 168.0(5) . . . . ?
C34 Fe2 C32 C31 82.5(2) . . . . ?
C33 Fe2 C32 C31 119.3(3) . . . . ?
C30 Fe2 C32 C33 -81.0(2) . . . . ?
C40 Fe2 C32 C33 162.8(2) . . . . ?
C31 Fe2 C32 C33 -119.3(3) . . . . ?
C41 Fe2 C32 C33 -163.9(3) . . . . ?
C43 Fe2 C32 C33 78.9(3) . . . . ?
C44 Fe2 C32 C33 119.5(2) . . . . ?
C42 Fe2 C32 C33 48.6(6) . . . . ?
C34 Fe2 C32 C33 -36.8(2) . . . . ?
C31 C32 C33 C34 -0.8(5) . . . . ?
Fe2 C32 C33 C34 58.2(3) . . . . ?
C31 C32 C33 Fe2 -59.1(3) . . . . ?
C30 Fe2 C33 C34 -37.5(2) . . . . ?
C40 Fe2 C33 C34 -158.8(4) . . . . ?
C31 Fe2 C33 C34 -82.4(2) . . . . ?
C41 Fe2 C33 C34 35.0(6) . . . . ?
C32 Fe2 C33 C34 -120.2(3) . . . . ?
C43 Fe2 C33 C34 117.8(2) . . . . ?
C44 Fe2 C33 C34 161.3(2) . . . . ?
C42 Fe2 C33 C34 75.2(3) . . . . ?
C30 Fe2 C33 C32 82.7(2) . . . . ?
C40 Fe2 C33 C32 -38.6(5) . . . . ?
C31 Fe2 C33 C32 37.8(2) . . . . ?
C41 Fe2 C33 C32 155.2(5) . . . . ?
C43 Fe2 C33 C32 -122.0(2) . . . . ?
C44 Fe2 C33 C32 -78.5(3) . . . . ?
C42 Fe2 C33 C32 -164.6(2) . . . . ?
C34 Fe2 C33 C32 120.2(3) . . . . ?
C32 C33 C34 C30 0.1(5) . . . . ?
Fe2 C33 C34 C30 58.0(3) . . . . ?
C32 C33 C34 Fe2 -57.9(3) . . . . ?
C31 C30 C34 C33 0.6(4) . . . . ?
C35 C30 C34 C33 -172.3(4) . . . . ?
Fe2 C30 C34 C33 -59.3(3) . . . . ?
C31 C30 C34 Fe2 60.0(3) . . . . ?
C35 C30 C34 Fe2 -113.0(4) . . . . ?
C30 Fe2 C34 C33 120.2(3) . . . . ?
C40 Fe2 C34 C33 152.5(5) . . . . ?
C31 Fe2 C34 C33 81.4(2) . . . . ?
C41 Fe2 C34 C33 -168.2(2) . . . . ?
C32 Fe2 C34 C33 37.3(2) . . . . ?
C43 Fe2 C34 C33 -82.0(3) . . . . ?
C44 Fe2 C34 C33 -44.6(5) . . . . ?
C42 Fe2 C34 C33 -125.4(2) . . . . ?
C40 Fe2 C34 C30 32.3(6) . . . . ?
C31 Fe2 C34 C30 -38.8(2) . . . . ?
C41 Fe2 C34 C30 71.6(3) . . . . ?
C32 Fe2 C34 C30 -82.9(2) . . . . ?
C43 Fe2 C34 C30 157.8(2) . . . . ?
C44 Fe2 C34 C30 -164.8(4) . . . . ?
C42 Fe2 C34 C30 114.4(2) . . . . ?
C33 Fe2 C34 C30 -120.2(3) . . . . ?
C36 N31 C35 O31 0.0(6) . . . . ?
C36 N31 C35 C30 -179.1(3) . . . . ?
C34 C30 C35 O31 -2.5(6) . . . . ?
C31 C30 C35 O31 -174.0(4) . . . . ?
Fe2 C30 C35 O31 -88.2(4) . . . . ?
C34 C30 C35 N31 176.6(4) . . . . ?
C31 C30 C35 N31 5.1(6) . . . . ?
Fe2 C30 C35 N31 90.9(4) . . . . ?
C35 N31 C36 C37 93.7(4) . . . . ?
C38 N32 C37 O32 11.1(6) . . . . ?
C38 N32 C37 C36 -165.6(3) . . . . ?
N31 C36 C37 O32 11.9(5) . . . . ?
N31 C36 C37 N32 -171.4(3) . . . . ?
C37 N32 C38 C39 73.9(5) . . . . ?
N32 C38 C39 S3 66.7(4) . . . . ?
S4 S3 C39 C38 -74.8(3) . . . . ?
C30 Fe2 C40 C41 76.2(3) . . . . ?
C31 Fe2 C40 C41 117.2(2) . . . . ?
C32 Fe2 C40 C41 158.5(2) . . . . ?
C43 Fe2 C40 C41 -81.3(2) . . . . ?
C44 Fe2 C40 C41 -118.4(4) . . . . ?
C42 Fe2 C40 C41 -37.5(2) . . . . ?
C34 Fe2 C40 C41 51.7(6) . . . . ?
C33 Fe2 C40 C41 -173.9(4) . . . . ?
C30 Fe2 C40 C44 -165.5(2) . . . . ?
C31 Fe2 C40 C44 -124.4(3) . . . . ?
C41 Fe2 C40 C44 118.4(4) . . . . ?
C32 Fe2 C40 C44 -83.1(3) . . . . ?
C43 Fe2 C40 C44 37.1(3) . . . . ?
C42 Fe2 C40 C44 80.9(3) . . . . ?
C34 Fe2 C40 C44 170.1(4) . . . . ?
C33 Fe2 C40 C44 -55.6(5) . . . . ?
C30 Fe2 C40 C45 -47.1(4) . . . . ?
C31 Fe2 C40 C45 -6.0(3) . . . . ?
C41 Fe2 C40 C45 -123.2(4) . . . . ?
C32 Fe2 C40 C45 35.3(4) . . . . ?
C43 Fe2 C40 C45 155.5(3) . . . . ?
C44 Fe2 C40 C45 118.4(4) . . . . ?
C42 Fe2 C40 C45 -160.7(3) . . . . ?
C34 Fe2 C40 C45 -71.5(6) . . . . ?
C33 Fe2 C40 C45 62.8(5) . . . . ?
C44 C40 C41 C42 -0.6(5) . . . . ?
C45 C40 C41 C42 173.6(4) . . . . ?
Fe2 C40 C41 C42 59.5(3) . . . . ?
C44 C40 C41 Fe2 -60.1(3) . . . . ?
C45 C40 C41 Fe2 114.1(4) . . . . ?
C30 Fe2 C41 C42 119.0(2) . . . . ?
C40 Fe2 C41 C42 -119.5(3) . . . . ?
C31 Fe2 C41 C42 162.0(2) . . . . ?
C32 Fe2 C41 C42 -166.6(3) . . . . ?
C43 Fe2 C41 C42 -37.4(2) . . . . ?
C44 Fe2 C41 C42 -81.0(2) . . . . ?
C34 Fe2 C41 C42 78.7(3) . . . . ?
C33 Fe2 C41 C42 51.8(6) . . . . ?
C30 Fe2 C41 C40 -121.5(2) . . . . ?
C31 Fe2 C41 C40 -78.5(3) . . . . ?
C32 Fe2 C41 C40 -47.0(4) . . . . ?
C43 Fe2 C41 C40 82.2(2) . . . . ?
C44 Fe2 C41 C40 38.5(2) . . . . ?
C42 Fe2 C41 C40 119.5(3) . . . . ?
C34 Fe2 C41 C40 -161.7(2) . . . . ?
C33 Fe2 C41 C40 171.3(5) . . . . ?
C40 C41 C42 C43 -0.2(5) . . . . ?
Fe2 C41 C42 C43 58.6(3) . . . . ?
C40 C41 C42 Fe2 -58.9(3) . . . . ?
C30 Fe2 C42 C41 -78.0(3) . . . . ?
C40 Fe2 C42 C41 37.9(2) . . . . ?
C31 Fe2 C42 C41 -40.0(4) . . . . ?
C32 Fe2 C42 C41 158.8(5) . . . . ?
C43 Fe2 C42 C41 120.0(3) . . . . ?
C44 Fe2 C42 C41 82.4(2) . . . . ?
C34 Fe2 C42 C41 -121.9(2) . . . . ?
C33 Fe2 C42 C41 -163.3(2) . . . . ?
C30 Fe2 C42 C43 162.0(2) . . . . ?
C40 Fe2 C42 C43 -82.1(2) . . . . ?
C31 Fe2 C42 C43 -160.0(3) . . . . ?
C41 Fe2 C42 C43 -120.0(3) . . . . ?
C32 Fe2 C42 C43 38.8(6) . . . . ?
C44 Fe2 C42 C43 -37.6(2) . . . . ?
C34 Fe2 C42 C43 118.1(2) . . . . ?
C33 Fe2 C42 C43 76.7(3) . . . . ?
C41 C42 C43 C44 1.0(5) . . . . ?
Fe2 C42 C43 C44 59.3(3) . . . . ?
C41 C42 C43 Fe2 -58.3(3) . . . . ?
C30 Fe2 C43 C44 -162.0(4) . . . . ?
C40 Fe2 C43 C44 -37.7(2) . . . . ?
C31 Fe2 C43 C44 34.1(6) . . . . ?
C41 Fe2 C43 C44 -82.0(3) . . . . ?
C32 Fe2 C43 C44 73.2(3) . . . . ?
C42 Fe2 C43 C44 -119.3(3) . . . . ?
C34 Fe2 C43 C44 158.8(2) . . . . ?
C33 Fe2 C43 C44 116.0(2) . . . . ?
C30 Fe2 C43 C42 -42.7(5) . . . . ?
C40 Fe2 C43 C42 81.6(2) . . . . ?
C31 Fe2 C43 C42 153.5(4) . . . . ?
C41 Fe2 C43 C42 37.3(2) . . . . ?
C32 Fe2 C43 C42 -167.5(2) . . . . ?
C44 Fe2 C43 C42 119.3(3) . . . . ?
C34 Fe2 C43 C42 -81.9(3) . . . . ?
C33 Fe2 C43 C42 -124.6(2) . . . . ?
C42 C43 C44 C40 -1.3(5) . . . . ?
Fe2 C43 C44 C40 57.9(3) . . . . ?
C42 C43 C44 Fe2 -59.2(3) . . . . ?
C41 C40 C44 C43 1.2(5) . . . . ?
C45 C40 C44 C43 -173.3(4) . . . . ?
Fe2 C40 C44 C43 -58.6(3) . . . . ?
C41 C40 C44 Fe2 59.8(3) . . . . ?
C45 C40 C44 Fe2 -114.7(4) . . . . ?
C30 Fe2 C44 C43 159.0(4) . . . . ?
C40 Fe2 C44 C43 120.1(4) . . . . ?
C31 Fe2 C44 C43 -167.5(2) . . . . ?
C41 Fe2 C44 C43 81.7(3) . . . . ?
C32 Fe2 C44 C43 -125.6(2) . . . . ?
C42 Fe2 C44 C43 37.8(2) . . . . ?
C34 Fe2 C44 C43 -51.6(5) . . . . ?
C33 Fe2 C44 C43 -83.8(3) . . . . ?
C30 Fe2 C44 C40 38.9(6) . . . . ?
C31 Fe2 C44 C40 72.4(3) . . . . ?
C41 Fe2 C44 C40 -38.4(2) . . . . ?
C32 Fe2 C44 C40 114.3(3) . . . . ?
C43 Fe2 C44 C40 -120.1(4) . . . . ?
C42 Fe2 C44 C40 -82.3(3) . . . . ?
C34 Fe2 C44 C40 -171.7(4) . . . . ?
C33 Fe2 C44 C40 156.1(2) . . . . ?
C46 N41 C45 O41 1.3(7) . . . . ?
C46 N41 C45 C40 -179.1(4) . . . . ?
C41 C40 C45 O41 -174.8(4) . . . . ?
C44 C40 C45 O41 -1.5(6) . . . . ?
Fe2 C40 C45 O41 -87.2(4) . . . . ?
C41 C40 C45 N41 5.7(6) . . . . ?
C44 C40 C45 N41 179.0(4) . . . . ?
Fe2 C40 C45 N41 93.2(4) . . . . ?
C45 N41 C46 C47 115.6(4) . . . . ?
C48 N42 C47 O42 -5.7(6) . . . . ?
C48 N42 C47 C46 173.0(3) . . . . ?
N41 C46 C47 O42 -45.4(5) . . . . ?
N41 C46 C47 N42 135.9(4) . . . . ?
C47 N42 C48 C49 151.0(4) . . . . ?
N42 C48 C49 S4 -76.5(5) . . . . ?
S3 S4 C49 C48 120.1(4) . . . . ?
