#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:44:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179762 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/58/7005860.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_7005860
loop_
_publ_author_name
'Adam, Fatima I.'
'Hogarth, Graeme'
'Richards, Idris'
'Sanchez, Benjamin E.'
_publ_section_title
;
 Models of the iron-only hydrogenase: structural studies of chelating
 diphosphine complexes [Fe2(CO)4(micro-pdt)(kappa2P,P'-diphosphine)].
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2495
_journal_page_last               2498
_journal_paper_doi               10.1039/b706123b
_journal_year                    2007
_chemical_formula_sum            'C32 H28 Fe2 O4 P2 S2'
_chemical_formula_weight         714.30
_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                91.174(2)
_cell_angle_beta                 98.599(2)
_cell_angle_gamma                102.055(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3556(13)
_cell_length_b                   12.1406(15)
_cell_length_c                   12.9298(16)
_cell_measurement_temperature    293(2)
_cell_volume                     1569.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.1048
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12622
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.195
_exptl_absorpt_correction_T_max  0.8798
_exptl_absorpt_correction_T_min  0.8505
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0543
_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)+(0.0000P)²+0.0528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                5039
_reflns_number_total             7042
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b706123b.txt
_cod_data_source_block           str0201
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005860
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.63139(5) 0.78775(4) 0.20731(4) 0.03324(15) Uani 1 1 d . . .
Fe2 Fe 0.52564(5) 0.63076(4) 0.32054(4) 0.03830(16) Uani 1 1 d . . .
P1 P 0.73414(10) 0.93486(8) 0.31409(7) 0.0365(2) Uani 1 1 d . . .
P2 P 0.84840(9) 0.79947(8) 0.20743(7) 0.0347(2) Uani 1 1 d . . .
S1 S 0.56362(10) 0.60671(8) 0.15467(8) 0.0412(2) Uani 1 1 d . . .
S2 S 0.43205(9) 0.77324(8) 0.25683(8) 0.0412(2) Uani 1 1 d . . .
O1 O 0.6029(4) 0.9089(3) 0.0171(2) 0.0715(9) Uani 1 1 d . . .
O2 O 0.3383(4) 0.4133(3) 0.3128(3) 0.0912(12) Uani 1 1 d . . .
O3 O 0.4827(4) 0.7163(3) 0.5230(3) 0.0787(10) Uani 1 1 d . . .
O4 O 0.7630(3) 0.5578(3) 0.4223(3) 0.0706(9) Uani 1 1 d . . .
C1 C 0.6148(4) 0.8610(3) 0.0933(3) 0.0471(9) Uani 1 1 d . . .
C2 C 0.4090(4) 0.5003(4) 0.3168(4) 0.0574(11) Uani 1 1 d . . .
C3 C 0.5042(4) 0.6844(4) 0.4450(3) 0.0510(10) Uani 1 1 d . . .
C4 C 0.6728(4) 0.5872(3) 0.3783(3) 0.0483(10) Uani 1 1 d . . .
C5 C 0.4043(4) 0.5806(4) 0.0649(4) 0.0631(12) Uani 1 1 d . . .
H5A H 0.4244 0.6009 -0.0040 0.076 Uiso 1 1 calc R . .
H5B H 0.3682 0.4999 0.0606 0.076 Uiso 1 1 calc R . .
C6 C 0.3039(7) 0.6327(9) 0.0846(7) 0.210(6) Uani 1 1 d . . .
H6A H 0.2673 0.6528 0.0158 0.252 Uiso 1 1 calc R . .
H6B H 0.2364 0.5714 0.1032 0.252 Uiso 1 1 calc R . .
C7 C 0.2974(4) 0.7213(4) 0.1489(4) 0.0642(12) Uani 1 1 d . . .
H7A H 0.2155 0.7004 0.1784 0.077 Uiso 1 1 calc R . .
H7B H 0.2883 0.7841 0.1053 0.077 Uiso 1 1 calc R . .
C8 C 0.9025(4) 0.9357(3) 0.2829(3) 0.0416(9) Uani 1 1 d . . .
H8A H 0.9346 0.9978 0.2407 0.050 Uiso 1 1 calc R . .
H8B H 0.9680 0.9339 0.3445 0.050 Uiso 1 1 calc R . .
C10 C 0.7073(4) 1.0770(3) 0.2933(3) 0.0437(9) Uani 1 1 d . . .
C11 C 0.5974(5) 1.0939(3) 0.2254(3) 0.0537(11) Uani 1 1 d . . .
H11A H 0.5359 1.0325 0.1908 0.064 Uiso 1 1 calc R . .
C12 C 0.5790(6) 1.2035(4) 0.2090(4) 0.0700(14) Uani 1 1 d . . .
H12A H 0.5047 1.2150 0.1639 0.084 Uiso 1 1 calc R . .
C13 C 0.6698(6) 1.2933(4) 0.2591(4) 0.0731(15) Uani 1 1 d . . .
H13A H 0.6575 1.3661 0.2479 0.088 Uiso 1 1 calc R . .
C14 C 0.7787(6) 1.2773(3) 0.3258(4) 0.0650(14) Uani 1 1 d . . .
H14A H 0.8395 1.3394 0.3600 0.078 Uiso 1 1 calc R . .
C15 C 0.7999(4) 1.1704(3) 0.3431(3) 0.0511(10) Uani 1 1 d . . .
H15A H 0.8753 1.1604 0.3877 0.061 Uiso 1 1 calc R . .
C20 C 0.7490(4) 0.9290(3) 0.4566(3) 0.0374(8) Uani 1 1 d . . .
C21 C 0.6846(4) 0.9916(3) 0.5147(3) 0.0477(10) Uani 1 1 d . . .
H21A H 0.6397 1.0436 0.4823 0.057 Uiso 1 1 calc R . .
C22 C 0.6872(5) 0.9768(4) 0.6211(3) 0.0572(11) Uani 1 1 d . . .
H22A H 0.6444 1.0193 0.6599 0.069 Uiso 1 1 calc R . .
C23 C 0.7520(4) 0.9003(4) 0.6693(3) 0.0574(11) Uani 1 1 d . . .
H23A H 0.7532 0.8908 0.7406 0.069 Uiso 1 1 calc R . .
C24 C 0.8155(4) 0.8372(4) 0.6126(3) 0.0523(10) Uani 1 1 d . . .
H24A H 0.8596 0.7849 0.6454 0.063 Uiso 1 1 calc R . .
C25 C 0.8139(4) 0.8515(3) 0.5073(3) 0.0450(9) Uani 1 1 d . . .
H25A H 0.8570 0.8084 0.4694 0.054 Uiso 1 1 calc R . .
C30 C 0.9475(4) 0.7024(3) 0.2655(3) 0.0433(9) Uani 1 1 d . . .
C31 C 0.9201(4) 0.5941(3) 0.2174(4) 0.0528(11) Uani 1 1 d . . .
H31A H 0.8534 0.5747 0.1595 0.063 Uiso 1 1 calc R . .
C32 C 0.9917(6) 0.5161(4) 0.2557(5) 0.0732(15) Uani 1 1 d . . .
H32A H 0.9741 0.4448 0.2223 0.088 Uiso 1 1 calc R . .
C33 C 1.0872(6) 0.5418(6) 0.3413(5) 0.089(2) Uani 1 1 d . . .
H33A H 1.1330 0.4875 0.3676 0.107 Uiso 1 1 calc R . .
C34 C 1.1162(6) 0.6472(6) 0.3889(4) 0.0865(19) Uani 1 1 d . . .
H34A H 1.1824 0.6646 0.4475 0.104 Uiso 1 1 calc R . .
C35 C 1.0486(4) 0.7282(4) 0.3512(3) 0.0615(12) Uani 1 1 d . . .
H35A H 1.0708 0.8004 0.3833 0.074 Uiso 1 1 calc R . .
C40 C 0.9152(4) 0.8157(3) 0.0844(3) 0.0392(8) Uani 1 1 d . . .
C41 C 1.0397(4) 0.8800(3) 0.0789(3) 0.0497(10) Uani 1 1 d . . .
H41A H 1.0887 0.9241 0.1370 0.060 Uiso 1 1 calc R . .
C42 C 1.0927(5) 0.8788(4) -0.0145(4) 0.0615(13) Uani 1 1 d . . .
H42A H 1.1760 0.9238 -0.0191 0.074 Uiso 1 1 calc R . .
C43 C 1.0223(6) 0.8115(4) -0.0991(4) 0.0699(14) Uani 1 1 d . . .
H43A H 1.0596 0.8086 -0.1600 0.084 Uiso 1 1 calc R . .
C44 C 0.8994(6) 0.7495(4) -0.0951(4) 0.0718(14) Uani 1 1 d . . .
H44A H 0.8512 0.7054 -0.1535 0.086 Uiso 1 1 calc R . .
C45 C 0.8449(5) 0.7515(4) -0.0034(3) 0.0565(11) Uani 1 1 d . . .
H45A H 0.7596 0.7089 -0.0012 0.068 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'
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
C1 Fe1 P1 96.93(13) . . ?
C1 Fe1 P2 92.58(14) . . ?
P1 Fe1 P2 74.55(4) . . ?
C1 Fe1 S1 105.05(13) . . ?
P1 Fe1 S1 156.89(4) . . ?
P2 Fe1 S1 97.07(4) . . ?
C1 Fe1 S2 102.29(13) . . ?
P1 Fe1 S2 95.97(4) . . ?
P2 Fe1 S2 163.34(4) . . ?
S1 Fe1 S2 86.40(4) . . ?
C1 Fe1 Fe2 147.87(14) . . ?
P1 Fe1 Fe2 107.51(3) . . ?
P2 Fe1 Fe2 113.56(3) . . ?
S1 Fe1 Fe2 55.46(3) . . ?
S2 Fe1 Fe2 55.53(3) . . ?
C2 Fe2 C4 99.08(19) . . ?
C2 Fe2 C3 97.4(2) . . ?
C4 Fe2 C3 90.85(19) . . ?
C2 Fe2 S1 94.40(15) . . ?
C4 Fe2 S1 94.05(13) . . ?
C3 Fe2 S1 166.37(14) . . ?
C2 Fe2 S2 113.36(15) . . ?
C4 Fe2 S2 147.56(13) . . ?
C3 Fe2 S2 84.51(14) . . ?
S1 Fe2 S2 84.54(4) . . ?
C2 Fe2 Fe1 144.30(15) . . ?
C4 Fe2 Fe1 99.39(12) . . ?
C3 Fe2 Fe1 112.59(13) . . ?
S1 Fe2 Fe1 54.04(3) . . ?
S2 Fe2 Fe1 54.08(3) . . ?
C10 P1 C20 102.17(17) . . ?
C10 P1 C8 105.84(17) . . ?
C20 P1 C8 105.86(18) . . ?
C10 P1 Fe1 122.97(14) . . ?
C20 P1 Fe1 122.06(12) . . ?
C8 P1 Fe1 95.39(12) . . ?
C10 P1 P2 132.15(12) . . ?
C20 P1 P2 119.33(13) . . ?
C8 P1 P2 43.16(11) . . ?
Fe1 P1 P2 52.88(3) . . ?
C30 P2 C40 98.02(16) . . ?
C30 P2 C8 108.68(19) . . ?
C40 P2 C8 107.64(17) . . ?
C30 P2 Fe1 126.53(12) . . ?
C40 P2 Fe1 119.63(13) . . ?
C8 P2 Fe1 95.23(12) . . ?
C30 P2 P1 125.38(13) . . ?
C40 P2 P1 131.56(12) . . ?
C8 P2 P1 43.31(11) . . ?
Fe1 P2 P1 52.57(3) . . ?
C5 S1 Fe1 111.52(16) . . ?
C5 S1 Fe2 109.40(15) . . ?
Fe1 S1 Fe2 70.50(3) . . ?
C7 S2 Fe1 111.45(15) . . ?
C7 S2 Fe2 110.63(16) . . ?
Fe1 S2 Fe2 70.39(3) . . ?
O1 C1 Fe1 179.4(4) . . ?
O2 C2 Fe2 176.5(4) . . ?
O3 C3 Fe2 176.0(4) . . ?
O4 C4 Fe2 174.7(4) . . ?
C6 C5 S1 120.1(4) . . ?
C7 C6 C5 134.6(6) . . ?
C6 C7 S2 120.0(4) . . ?
P2 C8 P1 93.53(17) . . ?
C11 C10 C15 119.2(4) . . ?
C11 C10 P1 120.5(3) . . ?
C15 C10 P1 120.3(3) . . ?
C10 C11 C12 119.9(4) . . ?
C13 C12 C11 119.9(5) . . ?
C12 C13 C14 120.5(4) . . ?
C13 C14 C15 120.9(4) . . ?
C14 C15 C10 119.6(5) . . ?
C21 C20 C25 118.4(3) . . ?
C21 C20 P1 121.6(3) . . ?
C25 C20 P1 119.6(3) . . ?
C20 C21 C22 120.0(4) . . ?
C23 C22 C21 120.5(4) . . ?
C22 C23 C24 120.0(4) . . ?
C25 C24 C23 119.9(4) . . ?
C24 C25 C20 121.1(4) . . ?
C35 C30 C31 118.1(4) . . ?
C35 C30 P2 125.3(3) . . ?
C31 C30 P2 116.5(3) . . ?
C32 C31 C30 120.2(5) . . ?
C33 C32 C31 120.9(5) . . ?
C32 C33 C34 119.9(5) . . ?
C33 C34 C35 120.7(5) . . ?
C34 C35 C30 120.2(5) . . ?
C41 C40 C45 118.7(3) . . ?
C41 C40 P2 122.1(3) . . ?
C45 C40 P2 118.8(3) . . ?
C40 C41 C42 119.8(4) . . ?
C43 C42 C41 120.1(4) . . ?
C44 C43 C42 120.6(4) . . ?
C43 C44 C45 119.8(5) . . ?
C40 C45 C44 121.0(4) . . ?
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 C1 1.742(4) . ?
Fe1 P1 2.2123(11) . ?
Fe1 P2 2.2217(11) . ?
Fe1 S1 2.2222(10) . ?
Fe1 S2 2.2250(10) . ?
Fe1 Fe2 2.5879(7) . ?
Fe2 C2 1.775(5) . ?
Fe2 C4 1.781(5) . ?
Fe2 C3 1.785(4) . ?
Fe2 S1 2.2614(11) . ?
Fe2 S2 2.2650(11) . ?
P1 C10 1.823(4) . ?
P1 C20 1.830(4) . ?
P1 C8 1.846(4) . ?
P1 P2 2.6854(12) . ?
P2 C30 1.821(4) . ?
P2 C40 1.826(3) . ?
P2 C8 1.840(4) . ?
S1 C5 1.834(4) . ?
S2 C7 1.818(5) . ?
O1 C1 1.158(5) . ?
O2 C2 1.149(5) . ?
O3 C3 1.142(5) . ?
O4 C4 1.146(5) . ?
C5 C6 1.377(7) . ?
C6 C7 1.365(7) . ?
C10 C11 1.382(6) . ?
C10 C15 1.397(6) . ?
C11 C12 1.400(5) . ?
C12 C13 1.361(7) . ?
C13 C14 1.364(7) . ?
C14 C15 1.378(6) . ?
C20 C21 1.387(5) . ?
C20 C25 1.388(5) . ?
C21 C22 1.389(6) . ?
C22 C23 1.364(6) . ?
C23 C24 1.376(6) . ?
C24 C25 1.373(5) . ?
C30 C35 1.387(6) . ?
C30 C31 1.398(5) . ?
C31 C32 1.376(6) . ?
C32 C33 1.353(8) . ?
C33 C34 1.363(8) . ?
C34 C35 1.380(7) . ?
C40 C41 1.374(5) . ?
C40 C45 1.381(6) . ?
C41 C42 1.400(6) . ?
C42 C43 1.369(7) . ?
C43 C44 1.345(7) . ?
C44 C45 1.389(6) . ?
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
C1 Fe1 Fe2 C2 27.7(3) . . . . ?
P1 Fe1 Fe2 C2 165.4(2) . . . . ?
P2 Fe1 Fe2 C2 -114.2(2) . . . . ?
S1 Fe1 Fe2 C2 -32.1(2) . . . . ?
S2 Fe1 Fe2 C2 80.3(2) . . . . ?
C1 Fe1 Fe2 C4 148.0(3) . . . . ?
P1 Fe1 Fe2 C4 -74.29(14) . . . . ?
P2 Fe1 Fe2 C4 6.09(14) . . . . ?
S1 Fe1 Fe2 C4 88.20(14) . . . . ?
S2 Fe1 Fe2 C4 -159.46(14) . . . . ?
C1 Fe1 Fe2 C3 -117.2(3) . . . . ?
P1 Fe1 Fe2 C3 20.59(15) . . . . ?
P2 Fe1 Fe2 C3 100.97(15) . . . . ?
S1 Fe1 Fe2 C3 -176.92(15) . . . . ?
S2 Fe1 Fe2 C3 -64.58(15) . . . . ?
C1 Fe1 Fe2 S1 59.8(2) . . . . ?
P1 Fe1 Fe2 S1 -162.49(5) . . . . ?
P2 Fe1 Fe2 S1 -82.11(4) . . . . ?
S2 Fe1 Fe2 S1 112.34(5) . . . . ?
C1 Fe1 Fe2 S2 -52.6(2) . . . . ?
P1 Fe1 Fe2 S2 85.17(5) . . . . ?
P2 Fe1 Fe2 S2 165.54(5) . . . . ?
S1 Fe1 Fe2 S2 -112.34(5) . . . . ?
C1 Fe1 P1 C10 30.05(19) . . . . ?
P2 Fe1 P1 C10 120.82(14) . . . . ?
S1 Fe1 P1 C10 -167.99(15) . . . . ?
S2 Fe1 P1 C10 -73.15(14) . . . . ?
Fe2 Fe1 P1 C10 -128.84(14) . . . . ?
C1 Fe1 P1 C20 164.7(2) . . . . ?
P2 Fe1 P1 C20 -104.53(15) . . . . ?
S1 Fe1 P1 C20 -33.33(19) . . . . ?
S2 Fe1 P1 C20 61.51(15) . . . . ?
Fe2 Fe1 P1 C20 5.82(15) . . . . ?
C1 Fe1 P1 C8 -82.77(18) . . . . ?
P2 Fe1 P1 C8 7.99(13) . . . . ?
S1 Fe1 P1 C8 79.19(16) . . . . ?
S2 Fe1 P1 C8 174.03(13) . . . . ?
Fe2 Fe1 P1 C8 118.34(13) . . . . ?
C1 Fe1 P1 P2 -90.77(13) . . . . ?
S1 Fe1 P1 P2 71.20(10) . . . . ?
S2 Fe1 P1 P2 166.03(4) . . . . ?
Fe2 Fe1 P1 P2 110.35(3) . . . . ?
C1 Fe1 P2 C30 -153.6(2) . . . . ?
P1 Fe1 P2 C30 109.89(17) . . . . ?
S1 Fe1 P2 C30 -48.11(17) . . . . ?
S2 Fe1 P2 C30 53.1(2) . . . . ?
Fe2 Fe1 P2 C30 7.19(17) . . . . ?
C1 Fe1 P2 C40 -25.25(19) . . . . ?
P1 Fe1 P2 C40 -121.73(14) . . . . ?
S1 Fe1 P2 C40 80.26(14) . . . . ?
S2 Fe1 P2 C40 -178.56(17) . . . . ?
Fe2 Fe1 P2 C40 135.57(13) . . . . ?
C1 Fe1 P2 C8 88.46(18) . . . . ?
P1 Fe1 P2 C8 -8.01(13) . . . . ?
S1 Fe1 P2 C8 -166.02(13) . . . . ?
S2 Fe1 P2 C8 -64.85(19) . . . . ?
Fe2 Fe1 P2 C8 -110.72(13) . . . . ?
C1 Fe1 P2 P1 96.48(13) . . . . ?
S1 Fe1 P2 P1 -158.01(4) . . . . ?
S2 Fe1 P2 P1 -56.84(14) . . . . ?
Fe2 Fe1 P2 P1 -102.71(4) . . . . ?
C10 P1 P2 C30 144.3(2) . . . . ?
C20 P1 P2 C30 -2.3(2) . . . . ?
C8 P1 P2 C30 79.6(2) . . . . ?
Fe1 P1 P2 C30 -112.07(16) . . . . ?
C10 P1 P2 C40 -4.8(3) . . . . ?
C20 P1 P2 C40 -151.4(2) . . . . ?
C8 P1 P2 C40 -69.5(3) . . . . ?
Fe1 P1 P2 C40 98.82(18) . . . . ?
C10 P1 P2 C8 64.7(3) . . . . ?
C20 P1 P2 C8 -81.9(2) . . . . ?
Fe1 P1 P2 C8 168.32(19) . . . . ?
C10 P1 P2 Fe1 -103.6(2) . . . . ?
C20 P1 P2 Fe1 109.77(14) . . . . ?
C8 P1 P2 Fe1 -168.32(19) . . . . ?
C1 Fe1 S1 C5 -47.8(2) . . . . ?
P1 Fe1 S1 C5 150.81(18) . . . . ?
P2 Fe1 S1 C5 -142.35(17) . . . . ?
S2 Fe1 S1 C5 54.02(17) . . . . ?
Fe2 Fe1 S1 C5 103.84(17) . . . . ?
C1 Fe1 S1 Fe2 -151.59(14) . . . . ?
P1 Fe1 S1 Fe2 46.97(10) . . . . ?
P2 Fe1 S1 Fe2 113.81(4) . . . . ?
S2 Fe1 S1 Fe2 -49.82(3) . . . . ?
C2 Fe2 S1 C5 55.2(2) . . . . ?
C4 Fe2 S1 C5 154.6(2) . . . . ?
C3 Fe2 S1 C5 -94.6(6) . . . . ?
S2 Fe2 S1 C5 -57.93(17) . . . . ?
Fe1 Fe2 S1 C5 -106.73(18) . . . . ?
C2 Fe2 S1 Fe1 161.89(14) . . . . ?
C4 Fe2 S1 Fe1 -98.66(13) . . . . ?
C3 Fe2 S1 Fe1 12.1(6) . . . . ?
S2 Fe2 S1 Fe1 48.81(3) . . . . ?
C1 Fe1 S2 C7 49.2(2) . . . . ?
P1 Fe1 S2 C7 147.66(18) . . . . ?
P2 Fe1 S2 C7 -158.1(2) . . . . ?
S1 Fe1 S2 C7 -55.42(18) . . . . ?
Fe2 Fe1 S2 C7 -105.18(18) . . . . ?
C1 Fe1 S2 Fe2 154.39(13) . . . . ?
P1 Fe1 S2 Fe2 -107.16(4) . . . . ?
P2 Fe1 S2 Fe2 -52.94(14) . . . . ?
S1 Fe1 S2 Fe2 49.76(4) . . . . ?
C2 Fe2 S2 C7 -34.9(2) . . . . ?
C4 Fe2 S2 C7 146.5(3) . . . . ?
C3 Fe2 S2 C7 -130.6(2) . . . . ?
S1 Fe2 S2 C7 57.53(17) . . . . ?
Fe1 Fe2 S2 C7 106.30(17) . . . . ?
C2 Fe2 S2 Fe1 -141.21(17) . . . . ?
C4 Fe2 S2 Fe1 40.2(2) . . . . ?
C3 Fe2 S2 Fe1 123.10(13) . . . . ?
S1 Fe2 S2 Fe1 -48.77(3) . . . . ?
P1 Fe1 C1 O1 -159(40) . . . . ?
P2 Fe1 C1 O1 126(40) . . . . ?
S1 Fe1 C1 O1 28(40) . . . . ?
S2 Fe1 C1 O1 -61(40) . . . . ?
Fe2 Fe1 C1 O1 -19(40) . . . . ?
C4 Fe2 C2 O2 -42(7) . . . . ?
C3 Fe2 C2 O2 -134(7) . . . . ?
S1 Fe2 C2 O2 53(7) . . . . ?
S2 Fe2 C2 O2 139(7) . . . . ?
Fe1 Fe2 C2 O2 78(7) . . . . ?
C2 Fe2 C3 O3 -42(6) . . . . ?
C4 Fe2 C3 O3 -141(6) . . . . ?
S1 Fe2 C3 O3 108(6) . . . . ?
S2 Fe2 C3 O3 71(6) . . . . ?
Fe1 Fe2 C3 O3 118(6) . . . . ?
C2 Fe2 C4 O4 -66(4) . . . . ?
C3 Fe2 C4 O4 31(4) . . . . ?
S1 Fe2 C4 O4 -161(4) . . . . ?
S2 Fe2 C4 O4 112(4) . . . . ?
Fe1 Fe2 C4 O4 144(4) . . . . ?
Fe1 S1 C5 C6 -41.6(8) . . . . ?
Fe2 S1 C5 C6 34.5(8) . . . . ?
S1 C5 C6 C7 14.8(18) . . . . ?
C5 C6 C7 S2 -16.3(18) . . . . ?
Fe1 S2 C7 C6 44.4(8) . . . . ?
Fe2 S2 C7 C6 -31.9(8) . . . . ?
C30 P2 C8 P1 -122.16(17) . . . . ?
C40 P2 C8 P1 132.66(17) . . . . ?
Fe1 P2 C8 P1 9.29(15) . . . . ?
C10 P1 C8 P2 -135.84(18) . . . . ?
C20 P1 C8 P2 116.19(17) . . . . ?
Fe1 P1 C8 P2 -9.33(15) . . . . ?
C20 P1 C10 C11 -125.3(3) . . . . ?
C8 P1 C10 C11 124.1(3) . . . . ?
Fe1 P1 C10 C11 16.6(4) . . . . ?
P2 P1 C10 C11 84.1(3) . . . . ?
C20 P1 C10 C15 56.7(3) . . . . ?
C8 P1 C10 C15 -53.9(3) . . . . ?
Fe1 P1 C10 C15 -161.3(2) . . . . ?
P2 P1 C10 C15 -93.9(3) . . . . ?
C15 C10 C11 C12 -1.2(6) . . . . ?
P1 C10 C11 C12 -179.1(3) . . . . ?
C10 C11 C12 C13 0.6(7) . . . . ?
C11 C12 C13 C14 -0.3(7) . . . . ?
C12 C13 C14 C15 0.6(7) . . . . ?
C13 C14 C15 C10 -1.2(6) . . . . ?
C11 C10 C15 C14 1.5(6) . . . . ?
P1 C10 C15 C14 179.4(3) . . . . ?
C10 P1 C20 C21 29.0(4) . . . . ?
C8 P1 C20 C21 139.5(3) . . . . ?
Fe1 P1 C20 C21 -113.4(3) . . . . ?
P2 P1 C20 C21 -175.7(3) . . . . ?
C10 P1 C20 C25 -158.1(3) . . . . ?
C8 P1 C20 C25 -47.5(3) . . . . ?
Fe1 P1 C20 C25 59.5(3) . . . . ?
P2 P1 C20 C25 -2.8(3) . . . . ?
C25 C20 C21 C22 0.6(6) . . . . ?
P1 C20 C21 C22 173.6(3) . . . . ?
C20 C21 C22 C23 -0.4(7) . . . . ?
C21 C22 C23 C24 0.0(7) . . . . ?
C22 C23 C24 C25 0.1(7) . . . . ?
C23 C24 C25 C20 0.1(6) . . . . ?
C21 C20 C25 C24 -0.4(6) . . . . ?
P1 C20 C25 C24 -173.6(3) . . . . ?
C40 P2 C30 C35 110.7(3) . . . . ?
C8 P2 C30 C35 -1.1(4) . . . . ?
Fe1 P2 C30 C35 -112.8(3) . . . . ?
P1 P2 C30 C35 -46.5(4) . . . . ?
C40 P2 C30 C31 -67.9(3) . . . . ?
C8 P2 C30 C31 -179.7(3) . . . . ?
Fe1 P2 C30 C31 68.6(3) . . . . ?
P1 P2 C30 C31 134.9(3) . . . . ?
C35 C30 C31 C32 0.5(6) . . . . ?
P2 C30 C31 C32 179.2(3) . . . . ?
C30 C31 C32 C33 1.4(7) . . . . ?
C31 C32 C33 C34 -1.9(8) . . . . ?
C32 C33 C34 C35 0.4(8) . . . . ?
C33 C34 C35 C30 1.6(7) . . . . ?
C31 C30 C35 C34 -2.0(6) . . . . ?
P2 C30 C35 C34 179.4(3) . . . . ?
C30 P2 C40 C41 -75.1(3) . . . . ?
C8 P2 C40 C41 37.5(4) . . . . ?
Fe1 P2 C40 C41 144.4(3) . . . . ?
P1 P2 C40 C41 79.9(3) . . . . ?
C30 P2 C40 C45 97.4(3) . . . . ?
C8 P2 C40 C45 -150.0(3) . . . . ?
Fe1 P2 C40 C45 -43.0(3) . . . . ?
P1 P2 C40 C45 -107.6(3) . . . . ?
C45 C40 C41 C42 -0.2(6) . . . . ?
P2 C40 C41 C42 172.3(3) . . . . ?
C40 C41 C42 C43 -1.8(6) . . . . ?
C41 C42 C43 C44 2.7(7) . . . . ?
C42 C43 C44 C45 -1.6(7) . . . . ?
C41 C40 C45 C44 1.4(6) . . . . ?
P2 C40 C45 C44 -171.4(3) . . . . ?
C43 C44 C45 C40 -0.5(7) . . . . ?
