#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:07:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179094 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/56/4305696.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_4305696
loop_
_publ_author_name
'Gang Si'
'Wen-Guang Wang'
'Hong-Yan Wang'
'Chen-Ho Tung'
'Li-Zhu Wu'
_publ_section_title
;
Facile Synthesis and Functionality-Dependent Electrochemistry of Fe-Only
Hydrogenase Mimics
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8101
_journal_page_last               8111
_journal_paper_doi               10.1021/ic800676y
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C44 H39 Cl Fe2 N4 O6 S2'
_chemical_formula_weight         931.08
_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                91.19(3)
_cell_angle_beta                 98.12(3)
_cell_angle_gamma                97.05(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4258(17)
_cell_length_b                   9.934(2)
_cell_length_c                   26.979(5)
_cell_measurement_reflns_used    2325
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      2.4
_cell_volume                     2217.0(8)
_computing_cell_refinement       Crystalclear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        Crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            13649
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.9189
_exptl_absorpt_correction_T_min  0.8891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         7737
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0551P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                5231
_reflns_number_total             7737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800676y_si_003_7.cif
_cod_data_source_block           10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2216.9(8)
_cod_database_code               4305696
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 1.44075(5) 1.14894(5) 0.399166(15) 0.04983(14) Uani 1 1 d . . .
Fe2 Fe 1.15747(5) 1.03289(4) 0.396098(15) 0.04906(14) Uani 1 1 d . . .
S1 S 1.33371(8) 0.96962(8) 0.34679(3) 0.0502(2) Uani 1 1 d . . .
S2 S 1.21791(9) 1.24229(8) 0.36763(3) 0.0505(2) Uani 1 1 d . . .
O1 O 1.6807(4) 1.2889(4) 0.34340(12) 0.1208(12) Uani 1 1 d . . .
O2 O 1.6397(3) 0.9655(3) 0.45495(10) 0.1004(9) Uani 1 1 d . . .
O3 O 1.4710(4) 1.3372(3) 0.48609(10) 0.1008(9) Uani 1 1 d . . .
O4 O 1.2205(4) 0.7972(3) 0.45521(11) 0.1022(9) Uani 1 1 d . . .
O5 O 1.0622(4) 1.1588(3) 0.48425(10) 0.1046(10) Uani 1 1 d . . .
O6 O 0.8244(3) 0.9357(4) 0.35187(11) 0.1219(13) Uani 1 1 d . . .
N1 N 1.1643(3) 1.1111(3) 0.27277(8) 0.0532(6) Uani 1 1 d . . .
N2 N -0.2135(3) 0.6441(3) 0.06009(10) 0.0656(8) Uani 1 1 d . . .
N3 N 1.4268(3) 0.6250(3) 0.33155(10) 0.0645(8) Uani 1 1 d . . .
N4 N -0.2199(3) 0.1416(3) 0.05264(9) 0.0642(8) Uani 1 1 d . . .
C1 C 1.5887(4) 1.2337(4) 0.36546(13) 0.0721(10) Uani 1 1 d . . .
C2 C 1.5619(4) 1.0368(4) 0.43328(12) 0.0655(9) Uani 1 1 d . . .
C3 C 1.4605(4) 1.2643(4) 0.45225(13) 0.0674(9) Uani 1 1 d . . .
C4 C 1.1943(4) 0.8880(4) 0.43171(14) 0.0690(9) Uani 1 1 d . . .
C5 C 1.0980(4) 1.1110(4) 0.44889(13) 0.0671(9) Uani 1 1 d . . .
C6 C 0.9558(5) 0.9723(4) 0.36671(13) 0.0741(11) Uani 1 1 d . . .
C7 C 1.2921(3) 1.0290(4) 0.28210(11) 0.0582(8) Uani 1 1 d . . .
H7A H 1.3903 1.0803 0.2741 0.070 Uiso 1 1 calc R . .
H7B H 1.2670 0.9501 0.2593 0.070 Uiso 1 1 calc R . .
C8 C 1.2019(4) 1.2412(3) 0.29805(11) 0.0591(8) Uani 1 1 d . . .
H8A H 1.1194 1.2969 0.2854 0.071 Uiso 1 1 calc R . .
H8B H 1.3037 1.2838 0.2894 0.071 Uiso 1 1 calc R . .
C9 C 1.0028(3) 1.0540(3) 0.25586(10) 0.0460(7) Uani 1 1 d . . .
C10 C 0.9647(4) 0.9181(3) 0.24051(11) 0.0569(8) Uani 1 1 d . . .
H10 H 1.0446 0.8610 0.2451 0.068 Uiso 1 1 calc R . .
C11 C 0.8119(4) 0.8665(3) 0.21880(11) 0.0574(8) Uani 1 1 d . . .
H11 H 0.7903 0.7751 0.2089 0.069 Uiso 1 1 calc R . .
C12 C 0.6883(3) 0.9479(3) 0.21127(10) 0.0504(7) Uani 1 1 d . . .
C13 C 0.7249(4) 1.0819(3) 0.22874(11) 0.0565(8) Uani 1 1 d . . .
H13 H 0.6436 1.1379 0.2254 0.068 Uiso 1 1 calc R . .
C14 C 0.8774(3) 1.1344(3) 0.25086(11) 0.0540(8) Uani 1 1 d . . .
H14 H 0.8972 1.2244 0.2626 0.065 Uiso 1 1 calc R . .
C15 C 0.5327(4) 0.8951(3) 0.18531(11) 0.0535(8) Uani 1 1 d . . .
C16 C 0.4044(4) 0.8524(3) 0.16163(11) 0.0546(8) Uani 1 1 d . . .
C17 C 0.2495(3) 0.8009(3) 0.13390(10) 0.0492(7) Uani 1 1 d . . .
C18 C 0.2174(3) 0.6687(3) 0.11389(11) 0.0538(8) Uani 1 1 d . . .
H18 H 0.2999 0.6140 0.1170 0.065 Uiso 1 1 calc R . .
C19 C 0.0667(3) 0.6166(3) 0.08963(11) 0.0526(8) Uani 1 1 d . . .
H19 H 0.0495 0.5278 0.0765 0.063 Uiso 1 1 calc R . .
C20 C -0.0610(3) 0.6958(3) 0.08449(11) 0.0518(8) Uani 1 1 d . . .
C21 C -0.0271(4) 0.8291(4) 0.10316(12) 0.0622(9) Uani 1 1 d . . .
H21 H -0.1084 0.8850 0.0993 0.075 Uiso 1 1 calc R . .
C22 C 0.1247(4) 0.8808(4) 0.12732(12) 0.0596(8) Uani 1 1 d . . .
H22 H 0.1434 0.9706 0.1394 0.072 Uiso 1 1 calc R . .
C23 C -0.2485(5) 0.5029(4) 0.04555(18) 0.1054(15) Uani 1 1 d . . .
H23A H -0.1780 0.4808 0.0224 0.158 Uiso 1 1 calc R . .
H23B H -0.3588 0.4837 0.0298 0.158 Uiso 1 1 calc R . .
H23C H -0.2322 0.4496 0.0747 0.158 Uiso 1 1 calc R . .
C24 C -0.3486(4) 0.7152(5) 0.06501(17) 0.1070(16) Uani 1 1 d . . .
H24A H -0.3577 0.7273 0.0999 0.161 Uiso 1 1 calc R . .
H24B H -0.4457 0.6637 0.0480 0.161 Uiso 1 1 calc R . .
H24C H -0.3332 0.8023 0.0504 0.161 Uiso 1 1 calc R . .
C25 C 1.4600(4) 0.6200(4) 0.38546(13) 0.0815(11) Uani 1 1 d . . .
H25A H 1.4267 0.6984 0.4005 0.122 Uiso 1 1 calc R . .
H25B H 1.5738 0.6190 0.3955 0.122 Uiso 1 1 calc R . .
H25C H 1.4016 0.5393 0.3962 0.122 Uiso 1 1 calc R . .
C26 C 1.5606(4) 0.6675(5) 0.30600(16) 0.1019(15) Uani 1 1 d . . .
H26A H 1.5684 0.5998 0.2809 0.153 Uiso 1 1 calc R . .
H26B H 1.6584 0.6797 0.3296 0.153 Uiso 1 1 calc R . .
H26C H 1.5450 0.7518 0.2904 0.153 Uiso 1 1 calc R . .
C27 C 1.2722(3) 0.6022(3) 0.30681(11) 0.0495(7) Uani 1 1 d . . .
C28 C 1.1377(3) 0.5742(3) 0.33148(11) 0.0532(8) Uani 1 1 d . . .
H28 H 1.1518 0.5795 0.3663 0.064 Uiso 1 1 calc R . .
C29 C 0.9856(3) 0.5389(3) 0.30572(11) 0.0551(8) Uani 1 1 d . . .
H29 H 0.8993 0.5183 0.3235 0.066 Uiso 1 1 calc R . .
C30 C 0.9573(3) 0.5335(3) 0.25364(11) 0.0505(7) Uani 1 1 d . . .
C31 C 1.0885(4) 0.5690(3) 0.22891(12) 0.0592(8) Uani 1 1 d . . .
H31 H 1.0725 0.5697 0.1941 0.071 Uiso 1 1 calc R . .
C32 C 1.2412(4) 0.6033(3) 0.25425(12) 0.0614(9) Uani 1 1 d . . .
H32 H 1.3261 0.6278 0.2363 0.074 Uiso 1 1 calc R . .
C33 C 0.8012(4) 0.4878(3) 0.22578(12) 0.0601(8) Uani 1 1 d . . .
C34 C 0.6732(4) 0.4462(3) 0.20179(13) 0.0635(9) Uani 1 1 d . . .
C35 C 0.5259(4) 0.3957(3) 0.17534(12) 0.0631(9) Uani 1 1 d . . .
C36 C 0.3977(4) 0.3492(4) 0.15250(12) 0.0631(9) Uani 1 1 d . . .
C37 C 0.2419(3) 0.2951(3) 0.12671(11) 0.0521(8) Uani 1 1 d . . .
C38 C 0.1099(4) 0.2689(3) 0.15212(12) 0.0605(9) Uani 1 1 d . . .
H38 H 0.1246 0.2860 0.1866 0.073 Uiso 1 1 calc R . .
C39 C -0.0405(4) 0.2191(3) 0.12852(10) 0.0559(8) Uani 1 1 d . . .
H39 H -0.1253 0.2026 0.1471 0.067 Uiso 1 1 calc R . .
C40 C -0.0687(3) 0.1923(3) 0.07664(10) 0.0485(7) Uani 1 1 d . . .
C41 C 0.0633(3) 0.2185(3) 0.05055(11) 0.0572(8) Uani 1 1 d . . .
H41 H 0.0491 0.2012 0.0161 0.069 Uiso 1 1 calc R . .
C42 C 0.2139(4) 0.2694(4) 0.07502(11) 0.0611(9) Uani 1 1 d . . .
H42 H 0.2990 0.2870 0.0566 0.073 Uiso 1 1 calc R . .
C43 C -0.3566(4) 0.1229(4) 0.07955(14) 0.0786(11) Uani 1 1 d . . .
H43A H -0.3437 0.0512 0.1025 0.118 Uiso 1 1 calc R . .
H43B H -0.4538 0.0995 0.0562 0.118 Uiso 1 1 calc R . .
H43C H -0.3634 0.2055 0.0978 0.118 Uiso 1 1 calc R . .
C44 C -0.2489(4) 0.1156(4) -0.00056(12) 0.0824(12) Uani 1 1 d . . .
H44A H -0.2174 0.1972 -0.0171 0.124 Uiso 1 1 calc R . .
H44B H -0.3618 0.0863 -0.0110 0.124 Uiso 1 1 calc R . .
H44C H -0.1870 0.0460 -0.0092 0.124 Uiso 1 1 calc R . .
Cl1 Cl 0.9286(8) 0.4618(6) 0.44658(18) 0.173(2) Uani 0.50 1 d PDU . .
Cl2 Cl 1.1161(8) 0.4861(8) 0.5424(3) 0.240(4) Uani 0.50 1 d PDU . .
C45 C 0.9264(11) 0.5027(13) 0.5088(3) 0.147(5) Uani 0.50 1 d PDU . .
H45A H 0.8445 0.4433 0.5217 0.177 Uiso 0.50 1 d PR . .
H45B H 0.9037 0.5944 0.5125 0.177 Uiso 0.50 1 d PR . .
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'
Cl Cl 0.1484 0.1585 '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 C2 99.13(18) . . ?
C1 Fe1 C3 100.03(17) . . ?
C2 Fe1 C3 92.26(16) . . ?
C1 Fe1 S2 101.32(13) . . ?
C2 Fe1 S2 159.26(12) . . ?
C3 Fe1 S2 87.61(11) . . ?
C1 Fe1 S1 102.14(12) . . ?
C2 Fe1 S1 87.37(11) . . ?
C3 Fe1 S1 157.60(12) . . ?
S2 Fe1 S1 84.98(4) . . ?
C1 Fe1 Fe2 147.10(11) . . ?
C2 Fe1 Fe2 103.80(12) . . ?
C3 Fe1 Fe2 102.28(12) . . ?
S2 Fe1 Fe2 56.16(3) . . ?
S1 Fe1 Fe2 56.33(3) . . ?
C5 Fe2 C4 89.81(16) . . ?
C5 Fe2 C6 95.48(16) . . ?
C4 Fe2 C6 98.02(18) . . ?
C5 Fe2 S2 88.01(12) . . ?
C4 Fe2 S2 155.66(12) . . ?
C6 Fe2 S2 106.32(13) . . ?
C5 Fe2 S1 156.00(11) . . ?
C4 Fe2 S1 87.12(11) . . ?
C6 Fe2 S1 108.52(12) . . ?
S2 Fe2 S1 85.11(4) . . ?
C5 Fe2 Fe1 101.03(12) . . ?
C4 Fe2 Fe1 100.44(12) . . ?
C6 Fe2 Fe1 155.17(11) . . ?
S2 Fe2 Fe1 56.37(3) . . ?
S1 Fe2 Fe1 56.34(3) . . ?
C7 S1 Fe2 112.26(11) . . ?
C7 S1 Fe1 109.20(11) . . ?
Fe2 S1 Fe1 67.33(3) . . ?
C8 S2 Fe2 112.19(11) . . ?
C8 S2 Fe1 109.05(12) . . ?
Fe2 S2 Fe1 67.46(4) . . ?
C9 N1 C7 121.9(3) . . ?
C9 N1 C8 121.8(3) . . ?
C7 N1 C8 112.8(2) . . ?
C20 N2 C24 119.6(3) . . ?
C20 N2 C23 120.0(3) . . ?
C24 N2 C23 116.8(3) . . ?
C27 N3 C26 121.6(3) . . ?
C27 N3 C25 121.2(3) . . ?
C26 N3 C25 116.9(3) . . ?
C40 N4 C44 121.0(3) . . ?
C40 N4 C43 121.0(3) . . ?
C44 N4 C43 117.8(3) . . ?
O1 C1 Fe1 178.7(4) . . ?
O2 C2 Fe1 179.8(4) . . ?
O3 C3 Fe1 179.1(4) . . ?
O4 C4 Fe2 178.4(4) . . ?
O5 C5 Fe2 177.6(3) . . ?
O6 C6 Fe2 174.3(3) . . ?
N1 C7 S1 116.1(2) . . ?
N1 C7 H7A 108.2 . . ?
S1 C7 H7A 108.2 . . ?
N1 C7 H7B 108.2 . . ?
S1 C7 H7B 108.2 . . ?
H7A C7 H7B 107.4 . . ?
N1 C8 S2 116.0(2) . . ?
N1 C8 H8A 108.3 . . ?
S2 C8 H8A 108.3 . . ?
N1 C8 H8B 108.3 . . ?
S2 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C10 C9 C14 117.4(3) . . ?
C10 C9 N1 121.4(3) . . ?
C14 C9 N1 121.1(3) . . ?
C11 C10 C9 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 121.4(3) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 117.0(3) . . ?
C13 C12 C15 122.2(3) . . ?
C11 C12 C15 120.8(3) . . ?
C14 C13 C12 122.0(3) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C9 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C16 C15 C12 177.2(3) . . ?
C15 C16 C17 179.1(3) . . ?
C22 C17 C18 117.4(3) . . ?
C22 C17 C16 121.0(3) . . ?
C18 C17 C16 121.6(3) . . ?
C19 C18 C17 121.8(3) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C20 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 N2 121.6(3) . . ?
C21 C20 C19 117.2(3) . . ?
N2 C20 C19 121.2(3) . . ?
C22 C21 C20 121.6(3) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C17 121.1(3) . . ?
C21 C22 H22 119.5 . . ?
C17 C22 H22 119.5 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 H25A 109.5 . . ?
N3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C28 122.8(3) . . ?
N3 C27 C32 120.9(3) . . ?
C28 C27 C32 116.3(3) . . ?
C29 C28 C27 121.7(3) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C28 C29 C30 121.4(3) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C31 C30 C29 117.2(3) . . ?
C31 C30 C33 120.3(3) . . ?
C29 C30 C33 122.5(3) . . ?
C32 C31 C30 121.8(3) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C27 121.3(3) . . ?
C31 C32 H32 119.3 . . ?
C27 C32 H32 119.3 . . ?
C34 C33 C30 177.8(4) . . ?
C33 C34 C35 178.3(4) . . ?
C36 C35 C34 178.8(4) . . ?
C35 C36 C37 177.9(4) . . ?
C38 C37 C42 116.7(3) . . ?
C38 C37 C36 121.2(3) . . ?
C42 C37 C36 122.1(3) . . ?
C39 C38 C37 122.6(3) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C38 C39 C40 120.8(3) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
N4 C40 C41 121.7(3) . . ?
N4 C40 C39 121.1(3) . . ?
C41 C40 C39 117.2(3) . . ?
C42 C41 C40 121.1(3) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C37 121.6(3) . . ?
C41 C42 H42 119.2 . . ?
C37 C42 H42 119.2 . . ?
N4 C43 H43A 109.5 . . ?
N4 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N4 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C44 H44A 109.5 . . ?
N4 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N4 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Cl2 Cl1 C45 89.2(9) 2_766 2_766 ?
Cl2 Cl1 C45 51.7(9) 2_766 . ?
C45 Cl1 C45 49.7(6) 2_766 . ?
Cl1 Cl2 C45 103.0(11) 2_766 2_766 ?
Cl1 Cl2 C45 65.2(8) 2_766 . ?
C45 Cl2 C45 51.3(7) 2_766 . ?
Cl2 C45 C45 77.9(7) 2_766 2_766 ?
Cl2 C45 Cl1 142.7(9) 2_766 2_766 ?
C45 C45 Cl1 70.1(7) 2_766 2_766 ?
Cl2 C45 Cl1 25.3(4) 2_766 . ?
C45 C45 Cl1 60.2(6) 2_766 . ?
Cl1 C45 Cl1 130.3(6) 2_766 . ?
Cl2 C45 Cl2 128.7(7) 2_766 . ?
C45 C45 Cl2 50.8(6) 2_766 . ?
Cl1 C45 Cl2 25.6(3) 2_766 . ?
Cl1 C45 Cl2 108.6(5) . . ?
Cl2 C45 H45A 109.8 2_766 . ?
C45 C45 H45A 139.4 2_766 . ?
Cl1 C45 H45A 106.9 2_766 . ?
Cl1 C45 H45A 110.3 . . ?
Cl2 C45 H45A 109.7 . . ?
Cl2 C45 H45B 87.1 2_766 . ?
C45 C45 H45B 111.7 2_766 . ?
Cl1 C45 H45B 87.3 2_766 . ?
Cl1 C45 H45B 110.0 . . ?
Cl2 C45 H45B 109.6 . . ?
H45A C45 H45B 108.6 . . ?
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 1.784(4) . ?
Fe1 C2 1.785(4) . ?
Fe1 C3 1.791(4) . ?
Fe1 S2 2.2623(11) . ?
Fe1 S1 2.2637(12) . ?
Fe1 Fe2 2.5095(9) . ?
Fe2 C5 1.770(4) . ?
Fe2 C4 1.781(4) . ?
Fe2 C6 1.796(4) . ?
Fe2 S2 2.2568(11) . ?
Fe2 S1 2.2633(10) . ?
S1 C7 1.854(3) . ?
S2 C8 1.863(3) . ?
O1 C1 1.138(4) . ?
O2 C2 1.138(4) . ?
O3 C3 1.140(4) . ?
O4 C4 1.139(4) . ?
O5 C5 1.150(4) . ?
O6 C6 1.135(4) . ?
N1 C9 1.416(3) . ?
N1 C7 1.427(4) . ?
N1 C8 1.428(4) . ?
N2 C20 1.390(4) . ?
N2 C24 1.431(4) . ?
N2 C23 1.432(5) . ?
N3 C27 1.367(4) . ?
N3 C26 1.428(4) . ?
N3 C25 1.445(4) . ?
N4 C40 1.376(4) . ?
N4 C44 1.434(4) . ?
N4 C43 1.441(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.389(4) . ?
C9 C14 1.394(4) . ?
C10 C11 1.370(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(4) . ?
C12 C15 1.429(4) . ?
C13 C14 1.373(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.199(4) . ?
C16 C17 1.439(4) . ?
C17 C22 1.387(4) . ?
C17 C18 1.389(4) . ?
C18 C19 1.378(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.402(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.389(4) . ?
C21 C22 1.383(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.396(4) . ?
C27 C32 1.406(4) . ?
C28 C29 1.370(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.384(4) . ?
C30 C33 1.435(4) . ?
C31 C32 1.368(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.198(4) . ?
C34 C35 1.372(4) . ?
C35 C36 1.199(4) . ?
C36 C37 1.432(4) . ?
C37 C38 1.388(4) . ?
C37 C42 1.394(4) . ?
C38 C39 1.364(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.401(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.400(4) . ?
C41 C42 1.376(4) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
Cl1 Cl2 0.756(9) 2_766 ?
Cl1 C45 1.590(11) 2_766 ?
Cl1 C45 1.723(9) . ?
Cl2 Cl1 0.756(9) 2_766 ?
Cl2 C45 1.387(12) 2_766 ?
Cl2 C45 1.750(9) . ?
C45 Cl2 1.387(12) 2_766 ?
C45 C45 1.397(18) 2_766 ?
C45 Cl1 1.589(11) 2_766 ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
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 C5 -133.1(3) . . . . ?
C2 Fe1 Fe2 C5 93.99(16) . . . . ?
C3 Fe1 Fe2 C5 -1.47(17) . . . . ?
S2 Fe1 Fe2 C5 -80.08(12) . . . . ?
S1 Fe1 Fe2 C5 171.26(12) . . . . ?
C1 Fe1 Fe2 C4 135.0(3) . . . . ?
C2 Fe1 Fe2 C4 2.13(16) . . . . ?
C3 Fe1 Fe2 C4 -93.33(17) . . . . ?
S2 Fe1 Fe2 C4 -171.95(12) . . . . ?
S1 Fe1 Fe2 C4 79.39(12) . . . . ?
C1 Fe1 Fe2 C6 -2.4(4) . . . . ?
C2 Fe1 Fe2 C6 -135.3(3) . . . . ?
C3 Fe1 Fe2 C6 129.3(3) . . . . ?
S2 Fe1 Fe2 C6 50.7(3) . . . . ?
S1 Fe1 Fe2 C6 -58.0(3) . . . . ?
C1 Fe1 Fe2 S2 -53.0(3) . . . . ?
C2 Fe1 Fe2 S2 174.07(11) . . . . ?
C3 Fe1 Fe2 S2 78.62(12) . . . . ?
S1 Fe1 Fe2 S2 -108.66(4) . . . . ?
C1 Fe1 Fe2 S1 55.6(3) . . . . ?
C2 Fe1 Fe2 S1 -77.27(12) . . . . ?
C3 Fe1 Fe2 S1 -172.73(12) . . . . ?
S2 Fe1 Fe2 S1 108.66(4) . . . . ?
C5 Fe2 S1 C7 -123.9(3) . . . . ?
C4 Fe2 S1 C7 153.08(17) . . . . ?
C6 Fe2 S1 C7 55.58(18) . . . . ?
S2 Fe2 S1 C7 -50.01(12) . . . . ?
Fe1 Fe2 S1 C7 -102.36(12) . . . . ?
C5 Fe2 S1 Fe1 -21.5(3) . . . . ?
C4 Fe2 S1 Fe1 -104.56(12) . . . . ?
C6 Fe2 S1 Fe1 157.94(14) . . . . ?
S2 Fe2 S1 Fe1 52.35(3) . . . . ?
C1 Fe1 S1 C7 -45.89(17) . . . . ?
C2 Fe1 S1 C7 -144.67(16) . . . . ?
C3 Fe1 S1 C7 125.8(3) . . . . ?
S2 Fe1 S1 C7 54.63(11) . . . . ?
Fe2 Fe1 S1 C7 106.82(11) . . . . ?
C1 Fe1 S1 Fe2 -152.71(13) . . . . ?
C2 Fe1 S1 Fe2 108.51(12) . . . . ?
C3 Fe1 S1 Fe2 18.9(3) . . . . ?
S2 Fe1 S1 Fe2 -52.19(3) . . . . ?
C5 Fe2 S2 C8 -153.08(16) . . . . ?
C4 Fe2 S2 C8 121.8(3) . . . . ?
C6 Fe2 S2 C8 -57.96(17) . . . . ?
S1 Fe2 S2 C8 49.93(12) . . . . ?
Fe1 Fe2 S2 C8 102.26(12) . . . . ?
C5 Fe2 S2 Fe1 104.66(11) . . . . ?
C4 Fe2 S2 Fe1 19.5(3) . . . . ?
C6 Fe2 S2 Fe1 -160.22(12) . . . . ?
S1 Fe2 S2 Fe1 -52.32(3) . . . . ?
C1 Fe1 S2 C8 46.91(16) . . . . ?
C2 Fe1 S2 C8 -123.3(3) . . . . ?
C3 Fe1 S2 C8 146.66(16) . . . . ?
S1 Fe1 S2 C8 -54.49(11) . . . . ?
Fe2 Fe1 S2 C8 -106.82(11) . . . . ?
C1 Fe1 S2 Fe2 153.73(12) . . . . ?
C2 Fe1 S2 Fe2 -16.4(3) . . . . ?
C3 Fe1 S2 Fe2 -106.52(12) . . . . ?
S1 Fe1 S2 Fe2 52.33(3) . . . . ?
C2 Fe1 C1 O1 169(100) . . . . ?
C3 Fe1 C1 O1 -97(17) . . . . ?
S2 Fe1 C1 O1 -8(17) . . . . ?
S1 Fe1 C1 O1 80(17) . . . . ?
Fe2 Fe1 C1 O1 35(17) . . . . ?
C1 Fe1 C2 O2 0(89) . . . . ?
C3 Fe1 C2 O2 -100(89) . . . . ?
S2 Fe1 C2 O2 171(100) . . . . ?
S1 Fe1 C2 O2 102(100) . . . . ?
Fe2 Fe1 C2 O2 157(100) . . . . ?
C1 Fe1 C3 O3 151(23) . . . . ?
C2 Fe1 C3 O3 -109(23) . . . . ?
S2 Fe1 C3 O3 50(23) . . . . ?
S1 Fe1 C3 O3 -20(23) . . . . ?
Fe2 Fe1 C3 O3 -4(23) . . . . ?
C5 Fe2 C4 O4 -62(12) . . . . ?
C6 Fe2 C4 O4 -158(12) . . . . ?
S2 Fe2 C4 O4 23(13) . . . . ?
S1 Fe2 C4 O4 94(12) . . . . ?
Fe1 Fe2 C4 O4 39(13) . . . . ?
C4 Fe2 C5 O5 20(8) . . . . ?
C6 Fe2 C5 O5 118(8) . . . . ?
S2 Fe2 C5 O5 -136(8) . . . . ?
S1 Fe2 C5 O5 -63(8) . . . . ?
Fe1 Fe2 C5 O5 -81(8) . . . . ?
C5 Fe2 C6 O6 -18(4) . . . . ?
C4 Fe2 C6 O6 73(4) . . . . ?
S2 Fe2 C6 O6 -107(4) . . . . ?
S1 Fe2 C6 O6 162(4) . . . . ?
Fe1 Fe2 C6 O6 -149(4) . . . . ?
C9 N1 C7 S1 -90.8(3) . . . . ?
C8 N1 C7 S1 68.4(3) . . . . ?
Fe2 S1 C7 N1 3.4(3) . . . . ?
Fe1 S1 C7 N1 -69.2(2) . . . . ?
C9 N1 C8 S2 90.9(3) . . . . ?
C7 N1 C8 S2 -68.3(3) . . . . ?
Fe2 S2 C8 N1 -3.6(3) . . . . ?
Fe1 S2 C8 N1 69.1(2) . . . . ?
C7 N1 C9 C10 -9.6(4) . . . . ?
C8 N1 C9 C10 -166.9(3) . . . . ?
C7 N1 C9 C14 174.7(3) . . . . ?
C8 N1 C9 C14 17.4(4) . . . . ?
C14 C9 C10 C11 3.4(5) . . . . ?
N1 C9 C10 C11 -172.4(3) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C10 C11 C12 C13 -2.8(5) . . . . ?
C10 C11 C12 C15 175.4(3) . . . . ?
C11 C12 C13 C14 2.4(5) . . . . ?
C15 C12 C13 C14 -175.8(3) . . . . ?
C12 C13 C14 C9 1.0(5) . . . . ?
C10 C9 C14 C13 -3.9(4) . . . . ?
N1 C9 C14 C13 172.0(3) . . . . ?
C13 C12 C15 C16 90(7) . . . . ?
C11 C12 C15 C16 -88(7) . . . . ?
C12 C15 C16 C17 -170(100) . . . . ?
C15 C16 C17 C22 75(23) . . . . ?
C15 C16 C17 C18 -103(23) . . . . ?
C22 C17 C18 C19 -1.8(4) . . . . ?
C16 C17 C18 C19 176.5(3) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C24 N2 C20 C21 -16.2(5) . . . . ?
C23 N2 C20 C21 -174.1(4) . . . . ?
C24 N2 C20 C19 166.2(4) . . . . ?
C23 N2 C20 C19 8.3(5) . . . . ?
C18 C19 C20 C21 2.3(5) . . . . ?
C18 C19 C20 N2 180.0(3) . . . . ?
N2 C20 C21 C22 -179.8(3) . . . . ?
C19 C20 C21 C22 -2.1(5) . . . . ?
C20 C21 C22 C17 0.0(5) . . . . ?
C18 C17 C22 C21 2.0(5) . . . . ?
C16 C17 C22 C21 -176.3(3) . . . . ?
C26 N3 C27 C28 -173.3(3) . . . . ?
C25 N3 C27 C28 0.5(5) . . . . ?
C26 N3 C27 C32 8.1(5) . . . . ?
C25 N3 C27 C32 -178.1(3) . . . . ?
N3 C27 C28 C29 -173.6(3) . . . . ?
C32 C27 C28 C29 5.1(5) . . . . ?
C27 C28 C29 C30 -1.9(5) . . . . ?
C28 C29 C30 C31 -1.9(5) . . . . ?
C28 C29 C30 C33 175.5(3) . . . . ?
C29 C30 C31 C32 2.4(5) . . . . ?
C33 C30 C31 C32 -175.0(3) . . . . ?
C30 C31 C32 C27 0.8(5) . . . . ?
N3 C27 C32 C31 174.2(3) . . . . ?
C28 C27 C32 C31 -4.5(5) . . . . ?
C31 C30 C33 C34 57(10) . . . . ?
C29 C30 C33 C34 -120(10) . . . . ?
C30 C33 C34 C35 82(18) . . . . ?
C33 C34 C35 C36 -35(27) . . . . ?
C34 C35 C36 C37 99(20) . . . . ?
C35 C36 C37 C38 -17(11) . . . . ?
C35 C36 C37 C42 161(10) . . . . ?
C42 C37 C38 C39 0.7(5) . . . . ?
C36 C37 C38 C39 179.1(3) . . . . ?
C37 C38 C39 C40 -0.3(5) . . . . ?
C44 N4 C40 C41 -1.1(5) . . . . ?
C43 N4 C40 C41 -176.2(3) . . . . ?
C44 N4 C40 C39 179.3(3) . . . . ?
C43 N4 C40 C39 4.2(5) . . . . ?
C38 C39 C40 N4 179.8(3) . . . . ?
C38 C39 C40 C41 0.2(5) . . . . ?
N4 C40 C41 C42 179.9(3) . . . . ?
C39 C40 C41 C42 -0.5(5) . . . . ?
C40 C41 C42 C37 0.9(5) . . . . ?
C38 C37 C42 C41 -1.0(5) . . . . ?
C36 C37 C42 C41 -179.4(3) . . . . ?
C45 Cl1 C45 Cl2 130.3(18) 2_766 . . 2_766 ?
Cl2 Cl1 C45 C45 -130.3(18) 2_766 . . 2_766 ?
Cl2 Cl1 C45 Cl1 -130.3(18) 2_766 . . 2_766 ?
C45 Cl1 C45 Cl1 0.0 2_766 . . 2_766 ?
Cl2 Cl1 C45 Cl2 -146.1(12) 2_766 . . . ?
C45 Cl1 C45 Cl2 -15.8(6) 2_766 . . . ?
Cl1 Cl2 C45 Cl2 133.4(17) 2_766 . . 2_766 ?
C45 Cl2 C45 Cl2 0.0 2_766 . . 2_766 ?
Cl1 Cl2 C45 C45 133.4(17) 2_766 . . 2_766 ?
C45 Cl2 C45 Cl1 -133.4(17) 2_766 . . 2_766 ?
Cl1 Cl2 C45 Cl1 151.2(11) 2_766 . . . ?
C45 Cl2 C45 Cl1 17.8(7) 2_766 . . . ?
