#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:43:21 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179074 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/36/4303642.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_4303642
loop_
_publ_author_name
'Li-Cheng Song'
'Jing Yan'
'Yu-Long Li'
'De-Fu Wang'
'Qing-Mei Hu'
_publ_section_title
;
Synthetic and Structural Studies on l-Cysteinyl Group-Containing
Diiron/Triiron Azadithiolates as Active Site Models of [FeFe]-Hydrogenases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11376
_journal_page_last               11381
_journal_paper_doi               10.1021/ic9006179
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C37 H41 Fe2 N2 O9 P S3'
_chemical_formula_weight         896.57
_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                102.22(3)
_cell_angle_beta                 97.95(3)
_cell_angle_gamma                91.78(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3216(19)
_cell_length_b                   12.769(3)
_cell_length_c                   17.815(4)
_cell_measurement_reflns_used    4248
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      32.383
_cell_measurement_theta_min      1.635
_cell_volume                     2048.5(8)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_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      113(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12878
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.9812
_exptl_absorpt_correction_T_min  0.9107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7201
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0505P)²+8.6403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1688
_reflns_number_gt                5961
_reflns_number_total             7201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9006179_si_001.cif
_cod_data_source_block           r71205c
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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        2048.6(7)
_cod_database_code               4303642
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 0.76861(6) 0.12964(4) 0.63685(3) 0.01876(13) Uani 1 1 d . . .
Fe2 Fe 0.74254(6) 0.00924(4) 0.73019(3) 0.02119(13) Uani 1 1 d . . .
P1 P 0.72267(10) 0.27039(7) 0.58192(5) 0.0180(2) Uani 1 1 d . . .
S1 S 0.55637(10) 0.04132(7) 0.64313(5) 0.0212(2) Uani 1 1 d . . .
S2 S 0.77456(11) 0.19114(7) 0.76573(5) 0.0229(2) Uani 1 1 d . . .
O1 O 0.5832(4) -0.0486(3) 0.84959(19) 0.0497(9) Uani 1 1 d . . .
O2 O 1.0483(3) 0.0069(3) 0.79531(19) 0.0426(9) Uani 1 1 d . . .
O3 O 0.7414(3) -0.2110(2) 0.63853(18) 0.0380(8) Uani 1 1 d . . .
O4 O 1.0836(3) 0.1631(3) 0.65653(18) 0.0410(8) Uani 1 1 d . . .
O5 O 0.7870(4) -0.0329(2) 0.49669(18) 0.0441(9) Uani 1 1 d . . .
O6 O 0.3138(4) 0.6575(3) 1.0070(2) 0.0546(10) Uani 1 1 d . . .
O7 O 0.0955(4) 0.6865(3) 0.94070(19) 0.0528(10) Uani 1 1 d . . .
O8 O 0.1760(4) 0.5138(3) 1.1120(2) 0.0552(10) Uani 1 1 d . . .
O9 O 0.3749(4) 0.4240(3) 1.09572(19) 0.0570(11) Uani 1 1 d . . .
N1 N 0.4876(4) 0.1605(3) 0.78046(18) 0.0253(8) Uani 1 1 d . A .
N2 N 0.1425(4) 0.5238(3) 0.9553(2) 0.0421(11) Uani 1 1 d . . .
H2 H 0.0572 0.5063 0.9293 0.050 Uiso 1 1 calc R . .
C1 C 0.6442(5) -0.0222(3) 0.8046(3) 0.0334(11) Uani 1 1 d . . .
C2 C 0.9274(5) 0.0080(3) 0.7717(2) 0.0291(10) Uani 1 1 d . . .
C3 C 0.7412(5) -0.1237(3) 0.6741(2) 0.0291(10) Uani 1 1 d . . .
C4 C 0.9590(4) 0.1524(3) 0.6500(2) 0.0245(9) Uani 1 1 d . . .
C5 C 0.7760(4) 0.0322(3) 0.5510(2) 0.0270(10) Uani 1 1 d . . .
C6 C 0.5425(4) 0.3226(3) 0.5847(2) 0.0205(9) Uani 1 1 d . . .
C7 C 0.5202(4) 0.4269(3) 0.6198(2) 0.0266(10) Uani 1 1 d . . .
H7A H 0.5995 0.4748 0.6417 0.032 Uiso 1 1 calc R . .
C8 C 0.3801(5) 0.4611(3) 0.6226(3) 0.0369(12) Uani 1 1 d . . .
H8A H 0.3662 0.5313 0.6466 0.044 Uiso 1 1 calc R . .
C9 C 0.2622(4) 0.3904(3) 0.5898(2) 0.0323(11) Uani 1 1 d . . .
H9A H 0.1686 0.4127 0.5924 0.039 Uiso 1 1 calc R . .
C10 C 0.2824(4) 0.2872(3) 0.5532(2) 0.0284(10) Uani 1 1 d . . .
H10A H 0.2025 0.2405 0.5298 0.034 Uiso 1 1 calc R . .
C11 C 0.4212(4) 0.2525(3) 0.5511(2) 0.0247(9) Uani 1 1 d . . .
H11A H 0.4340 0.1820 0.5273 0.030 Uiso 1 1 calc R . .
C12 C 0.8416(4) 0.3919(3) 0.6187(2) 0.0192(8) Uani 1 1 d . . .
C13 C 0.8562(4) 0.4667(3) 0.5727(2) 0.0237(9) Uani 1 1 d . . .
H13A H 0.8105 0.4519 0.5215 0.028 Uiso 1 1 calc R . .
C14 C 0.9378(4) 0.5625(3) 0.6025(2) 0.0260(10) Uani 1 1 d . . .
H14A H 0.9473 0.6113 0.5712 0.031 Uiso 1 1 calc R . .
C15 C 1.0054(4) 0.5859(3) 0.6791(2) 0.0287(10) Uani 1 1 d . . .
H15A H 1.0596 0.6505 0.6994 0.034 Uiso 1 1 calc R . .
C16 C 0.9917(5) 0.5122(3) 0.7250(2) 0.0318(11) Uani 1 1 d . . .
H16A H 1.0374 0.5276 0.7763 0.038 Uiso 1 1 calc R . .
C17 C 0.9110(4) 0.4166(3) 0.6957(2) 0.0275(10) Uani 1 1 d . . .
H17A H 0.9025 0.3680 0.7273 0.033 Uiso 1 1 calc R . .
C18 C 0.7388(4) 0.2383(3) 0.4781(2) 0.0201(9) Uani 1 1 d . . .
C19 C 0.6302(4) 0.2520(3) 0.4196(2) 0.0268(10) Uani 1 1 d . . .
H19A H 0.5475 0.2862 0.4326 0.032 Uiso 1 1 calc R . .
C20 C 0.6444(5) 0.2152(3) 0.3423(2) 0.0318(11) Uani 1 1 d . . .
H20A H 0.5702 0.2235 0.3038 0.038 Uiso 1 1 calc R . .
C21 C 0.7674(5) 0.1663(3) 0.3217(2) 0.0312(11) Uani 1 1 d . . .
H21A H 0.7757 0.1411 0.2696 0.037 Uiso 1 1 calc R . .
C22 C 0.8784(5) 0.1553(3) 0.3792(2) 0.0311(11) Uani 1 1 d . . .
H22A H 0.9626 0.1240 0.3656 0.037 Uiso 1 1 calc R . .
C23 C 0.8649(4) 0.1902(3) 0.4562(2) 0.0262(10) Uani 1 1 d . . .
H23A H 0.9400 0.1819 0.4943 0.031 Uiso 1 1 calc R . .
C24 C 0.4295(4) 0.1179(3) 0.6995(2) 0.0255(10) Uani 1 1 d . . .
H24A H 0.4003 0.1771 0.6758 0.031 Uiso 1 1 calc R . .
H24B H 0.3434 0.0719 0.6969 0.031 Uiso 1 1 calc R . .
C25 C 0.6017(4) 0.2439(3) 0.7911(2) 0.0275(10) Uani 1 1 d . . .
H25A H 0.6168 0.2826 0.8449 0.033 Uiso 1 1 calc R . .
H25B H 0.5712 0.2943 0.7592 0.033 Uiso 1 1 calc R . .
C26 C 0.3817(5) 0.1797(4) 0.8338(3) 0.0671(17) Uani 1 1 d D . .
C27 C 0.3041(7) 0.2827(6) 0.8185(5) 0.037(2) Uani 0.40 1 d PDU A 1
S3 S 0.1327(3) 0.3037(3) 0.85175(17) 0.0421(8) Uani 0.40 1 d PDU A 1
C28 C 0.1570(13) 0.3305(6) 0.9537(4) 0.054(3) Uani 0.40 1 d PDU A 1
C27' C 0.2444(8) 0.2352(5) 0.8314(6) 0.038(2) Uani 0.40 1 d PDU A 2
S3' S 0.3039(3) 0.3715(2) 0.83914(13) 0.0286(6) Uani 0.40 1 d PDU A 2
C28' C 0.3569(7) 0.4178(8) 0.9416(3) 0.025(2) Uani 0.40 1 d PDU A 2
C27A C 0.3813(10) 0.2032(16) 0.9064(7) 0.029(4) Uani 0.20 1 d PDU A 3
S3A S 0.2258(6) 0.2034(4) 0.9554(3) 0.0377(14) Uani 0.20 1 d PDU A 3
C28A C 0.194(3) 0.3380(7) 0.9481(13) 0.043(3) Uani 0.20 1 d PDU A 3
C29 C 0.2278(5) 0.4444(4) 0.9819(3) 0.0471(14) Uani 1 1 d D . .
C30 C 0.1962(6) 0.6260(4) 0.9710(3) 0.0448(13) Uani 1 1 d . . .
C31 C 0.1299(10) 0.8011(4) 0.9461(3) 0.085(3) Uani 1 1 d . . .
C32 C -0.0111(11) 0.8338(5) 0.9068(4) 0.121(4) Uani 1 1 d . A .
H32A H -0.0876 0.8240 0.9361 0.181 Uiso 1 1 calc R . .
H32B H -0.0342 0.7903 0.8552 0.181 Uiso 1 1 calc R . .
H32C H -0.0008 0.9080 0.9042 0.181 Uiso 1 1 calc R . .
C33 C 0.2564(11) 0.8153(6) 0.9038(4) 0.118(3) Uani 1 1 d . A .
H33A H 0.2333 0.7776 0.8506 0.177 Uiso 1 1 calc R . .
H33B H 0.3406 0.7871 0.9280 0.177 Uiso 1 1 calc R . .
H33C H 0.2757 0.8903 0.9061 0.177 Uiso 1 1 calc R . .
C34 C 0.1598(12) 0.8603(5) 1.0314(3) 0.118(4) Uani 1 1 d . A .
H34A H 0.0759 0.8513 1.0557 0.177 Uiso 1 1 calc R . .
H34B H 0.1809 0.9353 1.0345 0.177 Uiso 1 1 calc R . .
H34C H 0.2413 0.8313 1.0574 0.177 Uiso 1 1 calc R . .
C35 C 0.2545(6) 0.4667(4) 1.0707(3) 0.0421(12) Uani 1 1 d . A .
C36 C 0.4104(8) 0.4332(4) 1.1802(3) 0.0646(18) Uani 1 1 d . . .
H36A H 0.5150 0.4375 1.1949 0.078 Uiso 1 1 calc R . .
H36B H 0.3735 0.4985 1.2075 0.078 Uiso 1 1 calc R . .
C37 C 0.3472(10) 0.3413(5) 1.2026(4) 0.091(3) Uani 1 1 d . . .
H37A H 0.3709 0.3486 1.2577 0.137 Uiso 1 1 calc R . .
H37B H 0.3850 0.2768 1.1763 0.137 Uiso 1 1 calc R . .
H37C H 0.2436 0.3375 1.1886 0.137 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Fe1 C5 90.04(18) . . ?
C4 Fe1 P1 94.86(14) . . ?
C5 Fe1 P1 97.92(14) . . ?
C4 Fe1 S2 88.90(13) . . ?
C5 Fe1 S2 155.80(14) . . ?
P1 Fe1 S2 106.26(5) . . ?
C4 Fe1 S1 155.33(13) . . ?
C5 Fe1 S1 86.19(14) . . ?
P1 Fe1 S1 109.80(5) . . ?
S2 Fe1 S1 84.77(5) . . ?
C4 Fe1 Fe2 100.73(13) . . ?
C5 Fe1 Fe2 100.08(13) . . ?
P1 Fe1 Fe2 156.08(4) . . ?
S2 Fe1 Fe2 56.49(3) . . ?
S1 Fe1 Fe2 56.21(4) . . ?
C3 Fe2 C2 92.56(19) . . ?
C3 Fe2 C1 97.35(19) . . ?
C2 Fe2 C1 103.0(2) . . ?
C3 Fe2 S1 88.98(14) . . ?
C2 Fe2 S1 155.90(15) . . ?
C1 Fe2 S1 100.69(15) . . ?
C3 Fe2 S2 160.27(14) . . ?
C2 Fe2 S2 86.06(13) . . ?
C1 Fe2 S2 102.14(13) . . ?
S1 Fe2 S2 84.49(5) . . ?
C3 Fe2 Fe1 105.28(14) . . ?
C2 Fe2 Fe1 100.20(14) . . ?
C1 Fe2 Fe1 146.65(14) . . ?
S1 Fe2 Fe1 56.39(4) . . ?
S2 Fe2 Fe1 55.85(4) . . ?
C12 P1 C6 102.12(16) . . ?
C12 P1 C18 102.78(17) . . ?
C6 P1 C18 103.88(17) . . ?
C12 P1 Fe1 117.51(13) . . ?
C6 P1 Fe1 117.02(13) . . ?
C18 P1 Fe1 111.68(12) . . ?
C24 S1 Fe2 106.54(13) . . ?
C24 S1 Fe1 116.80(13) . . ?
Fe2 S1 Fe1 67.39(4) . . ?
C25 S2 Fe1 112.97(14) . . ?
C25 S2 Fe2 107.93(13) . . ?
Fe1 S2 Fe2 67.66(4) . . ?
C30 O7 C31 120.1(5) . . ?
C35 O9 C36 117.0(4) . . ?
C25 N1 C24 113.0(3) . . ?
C25 N1 C26 116.0(3) . . ?
C24 N1 C26 116.0(3) . . ?
C30 N2 C29 119.5(4) . . ?
C30 N2 H2 120.2 . . ?
C29 N2 H2 120.2 . . ?
O1 C1 Fe2 175.7(4) . . ?
O2 C2 Fe2 176.9(4) . . ?
O3 C3 Fe2 178.9(4) . . ?
O4 C4 Fe1 177.1(4) . . ?
O5 C5 Fe1 176.7(4) . . ?
C7 C6 C11 118.5(4) . . ?
C7 C6 P1 123.2(3) . . ?
C11 C6 P1 118.3(3) . . ?
C6 C7 C8 120.7(4) . . ?
C6 C7 H7A 119.7 . . ?
C8 C7 H7A 119.7 . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C9 C10 C11 120.2(4) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C10 C11 C6 120.6(3) . . ?
C10 C11 H11A 119.7 . . ?
C6 C11 H11A 119.7 . . ?
C13 C12 C17 118.4(3) . . ?
C13 C12 P1 120.8(3) . . ?
C17 C12 P1 120.6(3) . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13A 119.6 . . ?
C12 C13 H13A 119.6 . . ?
C13 C14 C15 120.1(4) . . ?
C13 C14 H14A 119.9 . . ?
C15 C14 H14A 119.9 . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15A 120.2 . . ?
C14 C15 H15A 120.2 . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C16 C17 C12 120.5(4) . . ?
C16 C17 H17A 119.7 . . ?
C12 C17 H17A 119.7 . . ?
C19 C18 C23 118.1(3) . . ?
C19 C18 P1 124.0(3) . . ?
C23 C18 P1 117.7(3) . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C22 119.4(4) . . ?
C20 C21 H21A 120.3 . . ?
C22 C21 H21A 120.3 . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
C22 C23 C18 120.8(4) . . ?
C22 C23 H23A 119.6 . . ?
C18 C23 H23A 119.6 . . ?
N1 C24 S1 114.3(3) . . ?
N1 C24 H24A 108.7 . . ?
S1 C24 H24A 108.7 . . ?
N1 C24 H24B 108.7 . . ?
S1 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
N1 C25 S2 112.8(3) . . ?
N1 C25 H25A 109.0 . . ?
S2 C25 H25A 109.0 . . ?
N1 C25 H25B 109.0 . . ?
S2 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C27A C26 N1 137.9(6) . . ?
C27A C26 C27' 83.5(8) . . ?
N1 C26 C27' 132.3(6) . . ?
C27A C26 C27 94.6(10) . . ?
N1 C26 C27 106.0(5) . . ?
C27' C26 C27 33.9(4) . . ?
C26 C27 S3 116.8(5) . . ?
C28 S3 C27 109.6(5) . . ?
C29 C28 S3 106.5(5) . . ?
C26 C27' S3' 103.1(4) . . ?
C27' S3' C28' 102.3(5) . . ?
C29 C28' S3' 111.2(4) . . ?
C26 C27A S3A 126.6(8) . . ?
C28A S3A C27A 91.7(11) . . ?
C29 C28A S3A 145.1(15) . . ?
C28A C29 N2 119.3(9) . . ?
C28A C29 C28' 79.4(11) . . ?
N2 C29 C28' 114.5(5) . . ?
C28A C29 C28 13.9(12) . . ?
N2 C29 C28 113.3(6) . . ?
C28' C29 C28 93.3(6) . . ?
C28A C29 C35 113.1(10) . . ?
N2 C29 C35 111.0(4) . . ?
C28' C29 C35 116.5(4) . . ?
C28 C29 C35 106.8(4) . . ?
O6 C30 N2 124.6(5) . . ?
O6 C30 O7 126.5(5) . . ?
N2 C30 O7 108.9(4) . . ?
O7 C31 C33 110.1(6) . . ?
O7 C31 C32 101.3(6) . . ?
C33 C31 C32 112.8(6) . . ?
O7 C31 C34 109.9(5) . . ?
C33 C31 C34 111.9(7) . . ?
C32 C31 C34 110.3(7) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O8 C35 O9 124.5(5) . . ?
O8 C35 C29 124.8(5) . . ?
O9 C35 C29 110.7(4) . . ?
C37 C36 O9 110.5(5) . . ?
C37 C36 H36A 109.6 . . ?
O9 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
O9 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
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 C4 1.764(4) . ?
Fe1 C5 1.766(4) . ?
Fe1 P1 2.2466(12) . ?
Fe1 S2 2.2561(12) . ?
Fe1 S1 2.2748(12) . ?
Fe1 Fe2 2.5215(10) . ?
Fe2 C3 1.777(4) . ?
Fe2 C2 1.781(4) . ?
Fe2 C1 1.816(5) . ?
Fe2 S1 2.2701(13) . ?
Fe2 S2 2.2731(12) . ?
P1 C12 1.824(4) . ?
P1 C6 1.829(4) . ?
P1 C18 1.836(4) . ?
S1 C24 1.830(4) . ?
S2 C25 1.843(4) . ?
O1 C1 1.144(6) . ?
O2 C2 1.149(5) . ?
O3 C3 1.160(5) . ?
O4 C4 1.152(5) . ?
O5 C5 1.154(5) . ?
O6 C30 1.202(6) . ?
O7 C30 1.361(6) . ?
O7 C31 1.468(7) . ?
O8 C35 1.195(6) . ?
O9 C35 1.325(6) . ?
O9 C36 1.475(6) . ?
N1 C25 1.446(5) . ?
N1 C24 1.449(5) . ?
N1 C26 1.454(6) . ?
N2 C30 1.341(6) . ?
N2 C29 1.427(6) . ?
N2 H2 0.8600 . ?
C6 C7 1.382(5) . ?
C6 C11 1.400(5) . ?
C7 C8 1.394(6) . ?
C7 H7A 0.9300 . ?
C8 C9 1.379(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.371(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.384(6) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13 1.399(6) . ?
C12 C17 1.399(5) . ?
C13 C14 1.382(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.387(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.385(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.376(5) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.392(5) . ?
C18 C23 1.408(6) . ?
C19 C20 1.385(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.379(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.384(6) . ?
C21 H21A 0.9300 . ?
C22 C23 1.375(6) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27A 1.265(14) . ?
C26 C27' 1.482(7) . ?
C26 C27 1.576(7) . ?
C27 S3 1.788(7) . ?
S3 C28 1.757(7) . ?
C28 C29 1.531(7) . ?
C27' S3' 1.781(6) . ?
S3' C28' 1.789(6) . ?
C28' C29 1.497(7) . ?
C27A S3A 1.792(8) . ?
S3A C28A 1.782(9) . ?
C28A C29 1.372(12) . ?
C29 C35 1.531(7) . ?
C31 C33 1.510(12) . ?
C31 C32 1.515(11) . ?
C31 C34 1.530(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C36 C37 1.451(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 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
C4 Fe1 Fe2 C3 -92.17(19) . . . . ?
C5 Fe1 Fe2 C3 -0.2(2) . . . . ?
P1 Fe1 Fe2 C3 138.03(16) . . . . ?
S2 Fe1 Fe2 C3 -173.61(15) . . . . ?
S1 Fe1 Fe2 C3 78.25(15) . . . . ?
C4 Fe1 Fe2 C2 3.35(18) . . . . ?
C5 Fe1 Fe2 C2 95.31(19) . . . . ?
P1 Fe1 Fe2 C2 -126.45(15) . . . . ?
S2 Fe1 Fe2 C2 -78.09(14) . . . . ?
S1 Fe1 Fe2 C2 173.77(13) . . . . ?
C4 Fe1 Fe2 C1 136.8(3) . . . . ?
C5 Fe1 Fe2 C1 -131.2(3) . . . . ?
P1 Fe1 Fe2 C1 7.0(3) . . . . ?
S2 Fe1 Fe2 C1 55.4(2) . . . . ?
S1 Fe1 Fe2 C1 -52.8(2) . . . . ?
C4 Fe1 Fe2 S1 -170.42(13) . . . . ?
C5 Fe1 Fe2 S1 -78.45(14) . . . . ?
P1 Fe1 Fe2 S1 59.79(9) . . . . ?
S2 Fe1 Fe2 S1 108.14(5) . . . . ?
C4 Fe1 Fe2 S2 81.44(13) . . . . ?
C5 Fe1 Fe2 S2 173.40(14) . . . . ?
P1 Fe1 Fe2 S2 -48.35(9) . . . . ?
S1 Fe1 Fe2 S2 -108.14(6) . . . . ?
C4 Fe1 P1 C12 -36.42(19) . . . . ?
C5 Fe1 P1 C12 -127.13(19) . . . . ?
S2 Fe1 P1 C12 53.85(15) . . . . ?
S1 Fe1 P1 C12 144.09(14) . . . . ?
Fe2 Fe1 P1 C12 94.32(16) . . . . ?
C4 Fe1 P1 C6 -158.52(17) . . . . ?
C5 Fe1 P1 C6 110.77(19) . . . . ?
S2 Fe1 P1 C6 -68.25(13) . . . . ?
S1 Fe1 P1 C6 21.98(13) . . . . ?
Fe2 Fe1 P1 C6 -27.78(16) . . . . ?
C4 Fe1 P1 C18 81.97(18) . . . . ?
C5 Fe1 P1 C18 -8.74(19) . . . . ?
S2 Fe1 P1 C18 172.25(13) . . . . ?
S1 Fe1 P1 C18 -97.52(14) . . . . ?
Fe2 Fe1 P1 C18 -147.29(14) . . . . ?
C3 Fe2 S1 C24 138.1(2) . . . . ?
C2 Fe2 S1 C24 -127.9(3) . . . . ?
C1 Fe2 S1 C24 40.85(18) . . . . ?
S2 Fe2 S1 C24 -60.50(14) . . . . ?
Fe1 Fe2 S1 C24 -112.69(14) . . . . ?
C3 Fe2 S1 Fe1 -109.17(14) . . . . ?
C2 Fe2 S1 Fe1 -15.2(3) . . . . ?
C1 Fe2 S1 Fe1 153.54(13) . . . . ?
S2 Fe2 S1 Fe1 52.19(4) . . . . ?
C4 Fe1 S1 C24 120.8(3) . . . . ?
C5 Fe1 S1 C24 -157.4(2) . . . . ?
P1 Fe1 S1 C24 -60.37(16) . . . . ?
S2 Fe1 S1 C24 45.05(15) . . . . ?
Fe2 Fe1 S1 C24 97.77(15) . . . . ?
C4 Fe1 S1 Fe2 23.1(3) . . . . ?
C5 Fe1 S1 Fe2 104.81(14) . . . . ?
P1 Fe1 S1 Fe2 -158.14(4) . . . . ?
S2 Fe1 S1 Fe2 -52.72(4) . . . . ?
C4 Fe1 S2 C25 155.55(19) . . . . ?
C5 Fe1 S2 C25 -116.8(4) . . . . ?
P1 Fe1 S2 C25 60.80(15) . . . . ?
S1 Fe1 S2 C25 -48.32(14) . . . . ?
Fe2 Fe1 S2 C25 -100.80(14) . . . . ?
C4 Fe1 S2 Fe2 -103.65(13) . . . . ?
C5 Fe1 S2 Fe2 -16.0(3) . . . . ?
P1 Fe1 S2 Fe2 161.60(4) . . . . ?
S1 Fe1 S2 Fe2 52.48(4) . . . . ?
C3 Fe2 S2 C25 126.6(4) . . . . ?
C2 Fe2 S2 C25 -146.8(2) . . . . ?
C1 Fe2 S2 C25 -44.4(2) . . . . ?
S1 Fe2 S2 C25 55.42(15) . . . . ?
Fe1 Fe2 S2 C25 108.08(15) . . . . ?
C3 Fe2 S2 Fe1 18.5(4) . . . . ?
C2 Fe2 S2 Fe1 105.14(14) . . . . ?
C1 Fe2 S2 Fe1 -152.45(15) . . . . ?
S1 Fe2 S2 Fe1 -52.67(4) . . . . ?
C3 Fe2 C1 O1 10(5) . . . . ?
C2 Fe2 C1 O1 -84(5) . . . . ?
S1 Fe2 C1 O1 101(5) . . . . ?
S2 Fe2 C1 O1 -173(5) . . . . ?
Fe1 Fe2 C1 O1 143(5) . . . . ?
C3 Fe2 C2 O2 66(7) . . . . ?
C1 Fe2 C2 O2 164(7) . . . . ?
S1 Fe2 C2 O2 -27(7) . . . . ?
S2 Fe2 C2 O2 -95(7) . . . . ?
Fe1 Fe2 C2 O2 -40(7) . . . . ?
C2 Fe2 C3 O3 43(23) . . . . ?
C1 Fe2 C3 O3 -60(23) . . . . ?
S1 Fe2 C3 O3 -161(23) . . . . ?
S2 Fe2 C3 O3 129(23) . . . . ?
Fe1 Fe2 C3 O3 145(23) . . . . ?
C5 Fe1 C4 O4 -20(7) . . . . ?
P1 Fe1 C4 O4 -118(7) . . . . ?
S2 Fe1 C4 O4 136(7) . . . . ?
S1 Fe1 C4 O4 61(8) . . . . ?
Fe2 Fe1 C4 O4 80(7) . . . . ?
C4 Fe1 C5 O5 37(7) . . . . ?
P1 Fe1 C5 O5 132(6) . . . . ?
S2 Fe1 C5 O5 -51(7) . . . . ?
S1 Fe1 C5 O5 -119(7) . . . . ?
Fe2 Fe1 C5 O5 -64(7) . . . . ?
C12 P1 C6 C7 -9.3(4) . . . . ?
C18 P1 C6 C7 -115.9(3) . . . . ?
Fe1 P1 C6 C7 120.5(3) . . . . ?
C12 P1 C6 C11 172.3(3) . . . . ?
C18 P1 C6 C11 65.7(3) . . . . ?
Fe1 P1 C6 C11 -57.9(3) . . . . ?
C11 C6 C7 C8 0.8(6) . . . . ?
P1 C6 C7 C8 -177.5(3) . . . . ?
C6 C7 C8 C9 -0.3(7) . . . . ?
C7 C8 C9 C10 -1.1(7) . . . . ?
C8 C9 C10 C11 2.0(7) . . . . ?
C9 C10 C11 C6 -1.4(6) . . . . ?
C7 C6 C11 C10 0.0(6) . . . . ?
P1 C6 C11 C10 178.5(3) . . . . ?
C6 P1 C12 C13 -73.7(3) . . . . ?
C18 P1 C12 C13 33.8(3) . . . . ?
Fe1 P1 C12 C13 156.9(3) . . . . ?
C6 P1 C12 C17 101.1(3) . . . . ?
C18 P1 C12 C17 -151.4(3) . . . . ?
Fe1 P1 C12 C17 -28.4(4) . . . . ?
C17 C12 C13 C14 0.3(6) . . . . ?
P1 C12 C13 C14 175.2(3) . . . . ?
C12 C13 C14 C15 -0.5(6) . . . . ?
C13 C14 C15 C16 0.6(6) . . . . ?
C14 C15 C16 C17 -0.4(7) . . . . ?
C15 C16 C17 C12 0.2(7) . . . . ?
C13 C12 C17 C16 -0.1(6) . . . . ?
P1 C12 C17 C16 -175.0(3) . . . . ?
C12 P1 C18 C19 -107.2(3) . . . . ?
C6 P1 C18 C19 -1.0(4) . . . . ?
Fe1 P1 C18 C19 126.0(3) . . . . ?
C12 P1 C18 C23 77.2(3) . . . . ?
C6 P1 C18 C23 -176.6(3) . . . . ?
Fe1 P1 C18 C23 -49.6(3) . . . . ?
C23 C18 C19 C20 2.6(6) . . . . ?
P1 C18 C19 C20 -173.0(3) . . . . ?
C18 C19 C20 C21 -1.4(6) . . . . ?
C19 C20 C21 C22 -0.7(6) . . . . ?
C20 C21 C22 C23 1.6(6) . . . . ?
C21 C22 C23 C18 -0.4(6) . . . . ?
C19 C18 C23 C22 -1.7(6) . . . . ?
P1 C18 C23 C22 174.2(3) . . . . ?
C25 N1 C24 S1 68.2(4) . . . . ?
C26 N1 C24 S1 -154.4(3) . . . . ?
Fe2 S1 C24 N1 13.1(3) . . . . ?
Fe1 S1 C24 N1 -59.4(3) . . . . ?
C24 N1 C25 S2 -74.7(4) . . . . ?
C26 N1 C25 S2 147.8(3) . . . . ?
Fe1 S2 C25 N1 70.8(3) . . . . ?
Fe2 S2 C25 N1 -1.9(3) . . . . ?
C25 N1 C26 C27A -53.6(15) . . . . ?
C24 N1 C26 C27A 170.2(14) . . . . ?
C25 N1 C26 C27' 87.6(6) . . . . ?
C24 N1 C26 C27' -48.6(7) . . . . ?
C25 N1 C26 C27 62.7(5) . . . . ?
C24 N1 C26 C27 -73.5(5) . . . . ?
C27A C26 C27 S3 -56.1(8) . . . . ?
N1 C26 C27 S3 161.0(5) . . . . ?
C27' C26 C27 S3 15.0(7) . . . . ?
C26 C27 S3 C28 66.6(7) . . . . ?
C27 S3 C28 C29 73.1(7) . . . . ?
C27A C26 C27' S3' 88.6(9) . . . . ?
N1 C26 C27' S3' -66.4(8) . . . . ?
C27 C26 C27' S3' -19.7(6) . . . . ?
C26 C27' S3' C28' -82.1(6) . . . . ?
C27' S3' C28' C29 -79.8(6) . . . . ?
N1 C26 C27A S3A -170.6(7) . . . . ?
C27' C26 C27A S3A 37.2(15) . . . . ?
C27 C26 C27A S3A 69.3(16) . . . . ?
C26 C27A S3A C28A -87.0(18) . . . . ?
C27A S3A C28A C29 -86(3) . . . . ?
S3A C28A C29 N2 -168(2) . . . . ?
S3A C28A C29 C28' 80(3) . . . . ?
S3A C28A C29 C28 -100(5) . . . . ?
S3A C28A C29 C35 -35(3) . . . . ?
C30 N2 C29 C28A -161.2(13) . . . . ?
C30 N2 C29 C28' -69.9(6) . . . . ?
C30 N2 C29 C28 -175.3(5) . . . . ?
C30 N2 C29 C35 64.6(6) . . . . ?
S3' C28' C29 C28A 59.3(10) . . . . ?
S3' C28' C29 N2 -58.1(7) . . . . ?
S3' C28' C29 C28 59.4(7) . . . . ?
S3' C28' C29 C35 170.0(4) . . . . ?
S3 C28 C29 C28A -59(4) . . . . ?
S3 C28 C29 N2 59.6(8) . . . . ?
S3 C28 C29 C28' -58.9(7) . . . . ?
S3 C28 C29 C35 -177.9(5) . . . . ?
C29 N2 C30 O6 -0.2(7) . . . . ?
C29 N2 C30 O7 -179.3(4) . . . . ?
C31 O7 C30 O6 4.2(8) . . . . ?
C31 O7 C30 N2 -176.7(4) . . . . ?
C30 O7 C31 C33 61.2(6) . . . . ?
C30 O7 C31 C32 -179.2(5) . . . . ?
C30 O7 C31 C34 -62.6(8) . . . . ?
C36 O9 C35 O8 1.8(7) . . . . ?
C36 O9 C35 C29 -176.4(4) . . . . ?
C28A C29 C35 O8 -110.1(12) . . . . ?
N2 C29 C35 O8 27.0(7) . . . . ?
C28' C29 C35 O8 160.5(6) . . . . ?
C28 C29 C35 O8 -96.9(7) . . . . ?
C28A C29 C35 O9 68.1(12) . . . . ?
N2 C29 C35 O9 -154.8(4) . . . . ?
C28' C29 C35 O9 -21.3(7) . . . . ?
C28 C29 C35 O9 81.3(7) . . . . ?
C35 O9 C36 C37 90.5(6) . . . . ?
