#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:54:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179995 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/89/7028905.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_7028905
loop_
_publ_author_name
'Orthaber, Andreas'
'Karnahl, Michael'
'Tschierlei, Stefanie'
'Streich, Daniel'
'Stein, Matthias'
'Ott, Sascha'
_publ_section_title
;
 Coordination and conformational isomers in mononuclear iron complexes
 with pertinence to the [FeFe] hydrogenase active site.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4537
_journal_page_last               4549
_journal_paper_doi               10.1039/c3dt53268b
_journal_volume                  43
_journal_year                    2014
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_sum            'C35 H32 Fe N2 O P2 S2'
_chemical_formula_weight         678.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 98.062(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4473(5)
_cell_length_b                   17.7556(9)
_cell_length_c                   17.6965(9)
_cell_measurement_reflns_used    10445
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.82
_cell_measurement_theta_min      2.28
_cell_volume                     3250.2(3)
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, )'
_computing_data_collection       'APEX2  (Bruker AXS, 1)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, )'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'X-ray sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62319
_diffrn_reflns_theta_full        31.11
_diffrn_reflns_theta_max         31.11
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.9104
_exptl_absorpt_correction_T_min  0.8426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.396
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         9995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0418
_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)+(0.0611P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                6633
_reflns_number_total             9995
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3dt53268b.txt
_cod_data_source_block           smp11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (50
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (77
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (123
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7028905
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.19051(3) 0.072205(17) 0.821803(16) 0.01716(8) Uani 1 1 d .
P1 P 0.21563(5) -0.03981(3) 0.77688(3) 0.01755(12) Uani 1 1 d .
P2 P 0.00949(5) 0.02475(3) 0.84207(3) 0.01813(12) Uani 1 1 d .
S1 S 0.30249(6) 0.04012(3) 0.93244(3) 0.02413(13) Uani 1 1 d .
S2 S 0.24597(6) 0.18851(3) 0.84582(3) 0.02349(13) Uani 1 1 d .
N1 N -0.01823(16) -0.01185(11) 0.68796(10) 0.0202(4) Uani 1 1 d .
N2 N 0.06856(17) -0.12561(10) 0.86105(10) 0.0211(4) Uani 1 1 d .
O1 O 0.10550(18) 0.14234(10) 0.67480(10) 0.0377(4) Uani 1 1 d .
C1 C 0.1322(2) 0.10960(13) 0.73096(12) 0.0234(5) Uani 1 1 d .
C2 C 0.3585(2) 0.12341(13) 0.97670(12) 0.0215(5) Uani 1 1 d .
C3 C 0.4299(2) 0.12509(14) 1.05046(13) 0.0273(5) Uani 1 1 d .
H3 H 0.4483 0.0796 1.0781 0.033 Uiso 1 1 calc R
C4 C 0.4731(2) 0.19297(15) 1.08239(14) 0.0313(6) Uani 1 1 d .
H4 H 0.5213 0.1938 1.1321 0.038 Uiso 1 1 calc R
C5 C 0.4470(2) 0.26019(15) 1.04269(15) 0.0340(6) Uani 1 1 d .
H5 H 0.4773 0.3064 1.0656 0.041 Uiso 1 1 calc R
C6 C 0.3773(2) 0.26010(14) 0.97021(14) 0.0299(5) Uani 1 1 d .
H6 H 0.3596 0.3061 0.9433 0.036 Uiso 1 1 calc R
C7 C 0.3329(2) 0.19136(13) 0.93674(12) 0.0223(5) Uani 1 1 d .
C8 C 0.36491(19) -0.05717(12) 0.73783(12) 0.0191(4) Uani 1 1 d .
C9 C 0.4485(2) 0.00260(13) 0.73091(13) 0.0245(5) Uani 1 1 d .
H9 H 0.4323 0.0505 0.7516 0.029 Uiso 1 1 calc R
C10 C 0.5553(2) -0.00765(15) 0.69384(14) 0.0319(6) Uani 1 1 d .
H10 H 0.6112 0.0336 0.6883 0.038 Uiso 1 1 calc R
C11 C 0.5813(2) -0.07733(16) 0.66489(15) 0.0361(6) Uani 1 1 d .
H11 H 0.6546 -0.0839 0.6393 0.043 Uiso 1 1 calc R
C12 C 0.5007(2) -0.13723(16) 0.67311(15) 0.0366(6) Uani 1 1 d .
H12 H 0.5196 -0.1854 0.6541 0.044 Uiso 1 1 calc R
C13 C 0.3921(2) -0.12755(13) 0.70892(14) 0.0282(5) Uani 1 1 d .
H13 H 0.3362 -0.1689 0.7138 0.034 Uiso 1 1 calc R
C14 C -0.1024(2) 0.08261(13) 0.88718(12) 0.0219(5) Uani 1 1 d .
C15 C -0.2291(2) 0.05793(14) 0.88879(13) 0.0276(5) Uani 1 1 d .
H15 H -0.2557 0.0103 0.8678 0.033 Uiso 1 1 calc R
C16 C -0.3163(2) 0.10258(16) 0.92086(14) 0.0339(6) Uani 1 1 d .
H16 H -0.4026 0.0859 0.9212 0.041 Uiso 1 1 calc R
C17 C -0.2772(3) 0.17094(15) 0.95200(15) 0.0385(7) Uani 1 1 d .
H17 H -0.3372 0.2017 0.9735 0.046 Uiso 1 1 calc R
C18 C -0.1520(3) 0.19545(15) 0.95243(15) 0.0384(6) Uani 1 1 d .
H18 H -0.1258 0.2424 0.9753 0.046 Uiso 1 1 calc R
C19 C -0.0633(2) 0.15185(14) 0.91959(14) 0.0298(5) Uani 1 1 d .
H19 H 0.0227 0.1691 0.9193 0.036 Uiso 1 1 calc R
C20 C 0.0889(2) -0.06480(12) 0.69502(12) 0.0199(4) Uani 1 1 d .
H20A H 0.1278 -0.0649 0.6471 0.024 Uiso 1 1 calc R
H20B H 0.0562 -0.1162 0.7028 0.024 Uiso 1 1 calc R
C21 C -0.0988(2) -0.00955(14) 0.61551(12) 0.0238(5) Uani 1 1 d .
C22 C -0.1754(2) 0.05408(15) 0.59791(14) 0.0317(6) Uani 1 1 d .
H22 H -0.1713 0.0948 0.6330 0.038 Uiso 1 1 calc R
C23 C -0.2573(3) 0.05817(18) 0.52937(16) 0.0433(7) Uani 1 1 d .
H23 H -0.3108 0.1011 0.5182 0.052 Uiso 1 1 calc R
C24 C -0.2616(3) 0.0002(2) 0.47714(15) 0.0509(9) Uani 1 1 d .
H24 H -0.3179 0.0031 0.4302 0.061 Uiso 1 1 calc R
C25 C -0.1845(3) -0.0613(2) 0.49330(15) 0.0510(9) Uani 1 1 d .
H25 H -0.1864 -0.1008 0.4570 0.061 Uiso 1 1 calc R
C26 C -0.1024(2) -0.06694(17) 0.56289(14) 0.0349(6) Uani 1 1 d .
H26 H -0.0495 -0.1102 0.5737 0.042 Uiso 1 1 calc R
C27 C -0.0906(2) -0.00935(13) 0.75358(11) 0.0213(4) Uani 1 1 d .
H27A H -0.1231 -0.0604 0.7627 0.026 Uiso 1 1 calc R
H27B H -0.1663 0.0242 0.7413 0.026 Uiso 1 1 calc R
C28 C 0.20118(19) -0.11818(12) 0.84550(13) 0.0214(4) Uani 1 1 d .
H28A H 0.2289 -0.1660 0.8239 0.026 Uiso 1 1 calc R
H28B H 0.2589 -0.1082 0.8938 0.026 Uiso 1 1 calc R
C29 C -0.0127(2) -0.18453(13) 0.83114(14) 0.0274(5) Uani 1 1 d .
C30 C -0.1404(3) -0.19189(15) 0.84734(16) 0.0354(6) Uani 1 1 d .
H30 H -0.1713 -0.1583 0.8824 0.042 Uiso 1 1 calc R
C31 C -0.2220(3) -0.24776(16) 0.81261(17) 0.0424(7) Uani 1 1 d .
H31 H -0.3074 -0.2518 0.8248 0.051 Uiso 1 1 calc R
C32 C -0.1814(3) -0.29708(15) 0.76103(16) 0.0395(7) Uani 1 1 d .
H32 H -0.2389 -0.3335 0.7359 0.047 Uiso 1 1 calc R
C33 C -0.0546(3) -0.29250(15) 0.74636(15) 0.0351(6) Uani 1 1 d .
H33 H -0.0244 -0.3274 0.7122 0.042 Uiso 1 1 calc R
C34 C 0.0286(2) -0.23786(14) 0.78075(14) 0.0310(5) Uani 1 1 d .
H34 H 0.1152 -0.2363 0.7701 0.037 Uiso 1 1 calc R
C35 C 0.0218(2) -0.06272(12) 0.90148(12) 0.0210(4) Uani 1 1 d .
H35A H 0.0814 -0.0537 0.9492 0.025 Uiso 1 1 calc R
H35B H -0.0643 -0.0752 0.9154 0.025 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C1 FE1 P2 95.75(7) y
C1 FE1 S2 82.48(7) y
P2 FE1 S2 123.92(3) y
C1 FE1 P1 93.15(8) y
P2 FE1 P1 81.73(2) y
S2 FE1 P1 154.21(3) y
C1 FE1 S1 167.18(8) y
P2 FE1 S1 96.90(2) y
S2 FE1 S1 88.75(2) y
P1 FE1 S1 90.69(2) y
C8 P1 C28 105.83(10) y
C8 P1 C20 102.52(9) y
C28 P1 C20 102.33(10) y
C8 P1 FE1 116.65(7) y
C28 P1 FE1 114.81(8) y
C20 P1 FE1 113.04(7) y
C14 P2 C27 103.48(10) y
C14 P2 C35 102.7(1) y
C27 P2 C35 100.92(10) y
C14 P2 FE1 119.11(8) y
C27 P2 FE1 113.08(7) y
C35 P2 FE1 115.29(7) y
C2 S1 FE1 106.44(8) y
C7 S2 FE1 107.47(8) y
C21 N1 C20 116.36(17) y
C21 N1 C27 113.77(16) y
C20 N1 C27 115.21(17) y
C29 N2 C35 122.25(18) y
C29 N2 C28 122.52(18) y
C35 N2 C28 114.79(17) y
O1 C1 FE1 170.4(2) y
C7 C2 C3 119.1(2) y
C7 C2 S1 118.43(16) y
C3 C2 S1 122.46(18) y
C4 C3 C2 119.9(2) y
C4 C3 H3 120.1 ?
C2 C3 H3 120.1 ?
C3 C4 C5 120.8(2) y
C3 C4 H4 119.6 ?
C5 C4 H4 119.6 ?
C6 C5 C4 120.5(2) y
C6 C5 H5 119.8 ?
C4 C5 H5 119.8 ?
C5 C6 C7 119.4(2) y
C5 C6 H6 120.3 ?
C7 C6 H6 120.3 ?
C2 C7 C6 120.3(2) y
C2 C7 S2 118.68(16) y
C6 C7 S2 121.00(18) y
C9 C8 C13 119.2(2) y
C9 C8 P1 119.13(17) y
C13 C8 P1 121.41(17) y
C10 C9 C8 120.0(2) y
C10 C9 H9 120 ?
C8 C9 H9 120 ?
C11 C10 C9 120.5(2) y
C11 C10 H10 119.7 ?
C9 C10 H10 119.7 ?
C12 C11 C10 119.9(2) y
C12 C11 H11 120.1 ?
C10 C11 H11 120.1 ?
C11 C12 C13 120.3(2) y
C11 C12 H12 119.8 ?
C13 C12 H12 119.8 ?
C12 C13 C8 120.1(2) y
C12 C13 H13 120 ?
C8 C13 H13 120 ?
C19 C14 C15 119.5(2) y
C19 C14 P2 120.54(18) y
C15 C14 P2 119.97(18) y
C16 C15 C14 120.5(2) y
C16 C15 H15 119.8 ?
C14 C15 H15 119.8 ?
C17 C16 C15 119.7(2) y
C17 C16 H16 120.2 ?
C15 C16 H16 120.2 ?
C16 C17 C18 120.7(2) y
C16 C17 H17 119.7 ?
C18 C17 H17 119.7 ?
C17 C18 C19 120.5(3) y
C17 C18 H18 119.7 ?
C19 C18 H18 119.7 ?
C14 C19 C18 119.1(2) y
C14 C19 H19 120.4 ?
C18 C19 H19 120.4 ?
N1 C20 P1 111.43(14) y
N1 C20 H20A 109.3 ?
P1 C20 H20A 109.3 ?
N1 C20 H20B 109.3 ?
P1 C20 H20B 109.3 ?
H20A C20 H20B 108 ?
C26 C21 C22 119.2(2) y
C26 C21 N1 122.8(2) y
C22 C21 N1 118.0(2) y
C23 C22 C21 120.2(3) y
C23 C22 H22 119.9 ?
C21 C22 H22 119.9 ?
C24 C23 C22 120.4(3) y
C24 C23 H23 119.8 ?
C22 C23 H23 119.8 ?
C25 C24 C23 119.6(2) y
C25 C24 H24 120.2 ?
C23 C24 H24 120.2 ?
C24 C25 C26 120.8(3) y
C24 C25 H25 119.6 ?
C26 C25 H25 119.6 ?
C21 C26 C25 119.8(3) y
C21 C26 H26 120.1 ?
C25 C26 H26 120.1 ?
N1 C27 P2 112.58(14) y
N1 C27 H27A 109.1 ?
P2 C27 H27A 109.1 ?
N1 C27 H27B 109.1 ?
P2 C27 H27B 109.1 ?
H27A C27 H27B 107.8 ?
N2 C28 P1 110.88(14) y
N2 C28 H28A 109.5 ?
P1 C28 H28A 109.5 ?
N2 C28 H28B 109.5 ?
P1 C28 H28B 109.5 ?
H28A C28 H28B 108.1 ?
N2 C29 C34 121.1(2) y
N2 C29 C30 122.2(2) y
C34 C29 C30 116.7(2) y
C31 C30 C29 120.9(2) y
C31 C30 H30 119.5 ?
C29 C30 H30 119.5 ?
C32 C31 C30 121.3(3) y
C32 C31 H31 119.3 ?
C30 C31 H31 119.3 ?
C31 C32 C33 118.6(2) y
C31 C32 H32 120.7 ?
C33 C32 H32 120.7 ?
C34 C33 C32 121.0(2) y
C34 C33 H33 119.5 ?
C32 C33 H33 119.5 ?
C33 C34 C29 121.3(2) y
C33 C34 H34 119.4 ?
C29 C34 H34 119.4 ?
N2 C35 P2 111.37(14) y
N2 C35 H35A 109.4 ?
P2 C35 H35A 109.4 ?
N2 C35 H35B 109.4 ?
P2 C35 H35B 109.4 ?
H35A C35 H35B 108 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C1 1.767(2) y
Fe1 P2 2.1460(6) y
Fe1 S2 2.1706(6) y
Fe1 P1 2.1714(6) y
Fe1 S1 2.2100(6) y
P1 C8 1.819(2) y
P1 C28 1.867(2) y
P1 C20 1.874(2) y
P2 C14 1.823(2) y
P2 C27 1.858(2) y
P2 C35 1.870(2) y
S1 C2 1.736(2) y
S2 C7 1.734(2) y
N1 C21 1.432(3) y
N1 C20 1.454(3) y
N1 C27 1.472(3) y
N2 C29 1.403(3) y
N2 C35 1.447(3) y
N2 C28 1.456(3) y
O1 C1 1.151(3) y
C2 C7 1.405(3) y
C2 C3 1.410(3) y
C3 C4 1.380(3) y
C3 H3 0.95 ?
C4 C5 1.392(4) y
C4 H4 0.95 ?
C5 C6 1.383(3) y
C5 H5 0.95 ?
C6 C7 1.407(3) y
C6 H6 0.95 ?
C8 C9 1.391(3) y
C8 C13 1.395(3) y
C9 C10 1.383(3) y
C9 H9 0.95 ?
C10 C11 1.381(4) y
C10 H10 0.95 ?
C11 C12 1.377(4) y
C11 H11 0.95 ?
C12 C13 1.385(3) y
C12 H12 0.95 ?
C13 H13 0.95 ?
C14 C19 1.394(3) y
C14 C15 1.398(3) y
C15 C16 1.387(3) y
C15 H15 0.95 ?
C16 C17 1.371(4) y
C16 H16 0.95 ?
C17 C18 1.378(4) y
C17 H17 0.95 ?
C18 C19 1.395(3) y
C18 H18 0.95 ?
C19 H19 0.95 ?
C20 H20a 0.99 ?
C20 H20b 0.99 ?
C21 C26 1.377(3) y
C21 C22 1.394(3) y
C22 C23 1.385(3) y
C22 H22 0.95 ?
C23 C24 1.380(4) y
C23 H23 0.95 ?
C24 C25 1.363(4) y
C24 H24 0.95 ?
C25 C26 1.402(3) y
C25 H25 0.95 ?
C26 H26 0.95 ?
C27 H27a 0.99 ?
C27 H27b 0.99 ?
C28 H28a 0.99 ?
C28 H28b 0.99 ?
C29 C34 1.409(3) y
C29 C30 1.410(3) y
C30 C31 1.393(3) y
C30 H30 0.95 ?
C31 C32 1.374(4) y
C31 H31 0.95 ?
C32 C33 1.387(4) y
C32 H32 0.95 ?
C33 C34 1.386(3) y
C33 H33 0.95 ?
C34 H34 0.95 ?
C35 H35a 0.99 ?
C35 H35b 0.99 ?
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_publ_flag
C1 FE1 P1 C8 83.43(10) y
P2 FE1 P1 C8 178.79(8) y
S2 FE1 P1 C8 4.22(10) y
S1 FE1 P1 C8 -84.34(8) y
C1 FE1 P1 C28 -151.96(10) y
P2 FE1 P1 C28 -56.60(7) y
S2 FE1 P1 C28 128.84(9) y
S1 FE1 P1 C28 40.28(8) y
C1 FE1 P1 C20 -35.07(11) y
P2 FE1 P1 C20 60.29(8) y
S2 FE1 P1 C20 -114.27(9) y
S1 FE1 P1 C20 157.17(8) y
C1 FE1 P2 C14 -88.52(11) y
S2 FE1 P2 C14 -3.73(9) y
P1 FE1 P2 C14 179.12(8) y
S1 FE1 P2 C14 89.42(8) y
C1 FE1 P2 C27 33.30(11) y
S2 FE1 P2 C27 118.09(8) y
P1 FE1 P2 C27 -59.06(8) y
S1 FE1 P2 C27 -148.76(8) y
C1 FE1 P2 C35 148.71(11) y
S2 FE1 P2 C35 -126.50(8) y
P1 FE1 P2 C35 56.35(8) y
S1 FE1 P2 C35 -33.35(8) y
C1 FE1 S1 C2 50.8(4) y
P2 FE1 S1 C2 -119.87(8) y
S2 FE1 S1 C2 4.16(8) y
P1 FE1 S1 C2 158.38(8) y
C1 FE1 S2 C7 -174.62(11) y
P2 FE1 S2 C7 93.48(8) y
P1 FE1 S2 C7 -93.0(1) y
S1 FE1 S2 C7 -3.99(8) y
P2 FE1 C1 O1 142.2(13) y
S2 FE1 C1 O1 18.7(13) y
P1 FE1 C1 O1 -135.8(13) y
S1 FE1 C1 O1 -28.5(16) y
FE1 S1 C2 C7 -3.61(19) y
FE1 S1 C2 C3 177.33(17) y
C7 C2 C3 C4 0.3(3) y
S1 C2 C3 C4 179.30(18) y
C2 C3 C4 C5 0.0(4) y
C3 C4 C5 C6 -0.2(4) y
C4 C5 C6 C7 0.0(4) y
C3 C2 C7 C6 -0.4(3) y
S1 C2 C7 C6 -179.52(18) y
C3 C2 C7 S2 179.54(16) y
S1 C2 C7 S2 0.5(3) y
C5 C6 C7 C2 0.3(3) y
C5 C6 C7 S2 -179.65(18) y
FE1 S2 C7 C2 3.0(2) y
FE1 S2 C7 C6 -177.00(17) y
C28 P1 C8 C9 -135.80(18) y
C20 P1 C8 C9 117.33(18) y
FE1 P1 C8 C9 -6.7(2) y
C28 P1 C8 C13 49.6(2) y
C20 P1 C8 C13 -57.3(2) y
FE1 P1 C8 C13 178.67(16) y
C13 C8 C9 C10 1.7(3) y
P1 C8 C9 C10 -172.98(17) y
C8 C9 C10 C11 -1.3(4) y
C9 C10 C11 C12 -0.2(4) y
C10 C11 C12 C13 1.3(4) y
C11 C12 C13 C8 -0.9(4) y
C9 C8 C13 C12 -0.6(3) y
P1 C8 C13 C12 173.96(19) y
C27 P2 C14 C19 -137.14(19) y
C35 P2 C14 C19 118.16(19) y
FE1 P2 C14 C19 -10.6(2) y
C27 P2 C14 C15 42.2(2) y
C35 P2 C14 C15 -62.5(2) y
FE1 P2 C14 C15 168.74(15) y
C19 C14 C15 C16 1.4(3) y
P2 C14 C15 C16 -177.98(18) y
C14 C15 C16 C17 -0.8(4) y
C15 C16 C17 C18 -0.6(4) y
C16 C17 C18 C19 1.5(4) y
C15 C14 C19 C18 -0.6(3) y
P2 C14 C19 C18 178.81(19) y
C17 C18 C19 C14 -0.9(4) y
C21 N1 C20 P1 160.45(15) y
C27 N1 C20 P1 -62.6(2) y
C8 P1 C20 N1 -139.28(16) y
C28 P1 C20 N1 111.17(16) y
FE1 P1 C20 N1 -12.86(17) y
C20 N1 C21 C26 18.9(3) y
C27 N1 C21 C26 -118.6(2) y
C20 N1 C21 C22 -160.5(2) y
C27 N1 C21 C22 62.0(3) y
C26 C21 C22 C23 2.2(4) y
N1 C21 C22 C23 -178.4(2) y
C21 C22 C23 C24 -1.6(4) y
C22 C23 C24 C25 -0.1(4) y
C23 C24 C25 C26 1.1(5) y
C22 C21 C26 C25 -1.2(4) y
N1 C21 C26 C25 179.4(2) y
C24 C25 C26 C21 -0.4(4) y
C21 N1 C27 P2 -157.54(16) y
C20 N1 C27 P2 64.4(2) y
C14 P2 C27 N1 141.71(16) y
C35 P2 C27 N1 -112.24(16) y
FE1 P2 C27 N1 11.48(18) y
C29 N2 C28 P1 106.1(2) y
C35 N2 C28 P1 -66.4(2) y
C8 P1 C28 N2 -160.78(15) y
C20 P1 C28 N2 -53.77(17) y
FE1 P1 C28 N2 69.08(16) y
C35 N2 C29 C34 168.6(2) y
C28 N2 C29 C34 -3.4(3) y
C35 N2 C29 C30 -8.9(3) y
C28 N2 C29 C30 179.1(2) y
N2 C29 C30 C31 175.4(2) y
C34 C29 C30 C31 -2.2(4) y
C29 C30 C31 C32 -0.6(5) y
C30 C31 C32 C33 2.8(5) y
C31 C32 C33 C34 -2.2(4) y
C32 C33 C34 C29 -0.7(4) y
N2 C29 C34 C33 -174.8(2) y
C30 C29 C34 C33 2.9(4) y
C29 N2 C35 P2 -106.4(2) y
C28 N2 C35 P2 66.1(2) y
C14 P2 C35 N2 159.84(15) y
C27 P2 C35 N2 53.17(17) y
FE1 P2 C35 N2 -69.02(16) y
