#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:36:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179853 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/49/7014959.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_7014959
loop_
_publ_author_name
'Liu, Yu-Chiao'
'Tu, Ling-Kuang'
'Yen, Tao-Hung'
'Lee, Gene-Hsiang'
'Chiang, Ming-Hsi'
_publ_section_title
;
 Influences on the rotated structure of diiron dithiolate complexes:
 electronic asymmetry vs. secondary coordination sphere interaction
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2528
_journal_paper_doi               10.1039/c0dt01332c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C52 H58 Cl4 Fe4 N2 O10 P2 S4'
_chemical_formula_weight         1426.38
_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                90.00
_cell_angle_beta                 102.760(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2880(6)
_cell_length_b                   21.5592(9)
_cell_length_c                   21.8668(9)
_cell_measurement_reflns_used    8408
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.38
_cell_volume                     6109.7(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            46682
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    1.350
_exptl_absorpt_correction_T_max  0.7120
_exptl_absorpt_correction_T_min  0.6494
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.307
_refine_diff_density_min         -1.474
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         14029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0557
_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)+(0.0621P)²+8.7304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                11322
_reflns_number_total             14029
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01332C.TXT
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7014959
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.29809(4) 0.64006(2) 0.26656(2) 0.02016(11) Uani 1 1 d . . .
Fe2 Fe 0.24520(4) 0.67925(2) 0.15601(2) 0.02546(13) Uani 1 1 d . . .
Fe3 Fe 0.58106(4) 0.36980(2) 0.23242(2) 0.01931(11) Uani 1 1 d . . .
Fe4 Fe 0.53091(4) 0.35587(2) 0.11591(2) 0.02508(12) Uani 1 1 d . . .
S1 S 0.40967(6) 0.68486(4) 0.21414(4) 0.02418(18) Uani 1 1 d . . .
S2 S 0.66046(7) 0.41965(4) 0.16378(4) 0.02486(19) Uani 1 1 d . . .
S3 S 0.27473(6) 0.57758(4) 0.18237(4) 0.02306(18) Uani 1 1 d . . .
S4 S 0.44446(6) 0.41844(4) 0.17063(4) 0.02212(18) Uani 1 1 d . . .
P1 P 0.38638(6) 0.57451(4) 0.33636(4) 0.01799(17) Uani 1 1 d . . .
P2 P 0.61087(6) 0.41756(4) 0.32534(4) 0.01873(17) Uani 1 1 d . . .
N1 N 0.6688(2) 0.60811(14) 0.17578(15) 0.0255(6) Uani 1 1 d . . .
N2 N 0.2259(2) 0.46238(15) 0.09460(15) 0.0307(7) Uani 1 1 d . . .
C1 C 0.3114(3) 0.70760(17) 0.31410(17) 0.0264(8) Uani 1 1 d . . .
C2 C 0.1760(3) 0.62411(17) 0.28264(18) 0.0287(8) Uani 1 1 d . . .
C3 C 0.2319(3) 0.75965(19) 0.1728(2) 0.0336(9) Uani 1 1 d . . .
C4 C 0.1091(3) 0.66661(19) 0.1383(2) 0.0353(9) Uani 1 1 d . . .
C5 C 0.2670(3) 0.6860(2) 0.0778(2) 0.0382(10) Uani 1 1 d . . .
C6 C 0.6951(3) 0.32530(16) 0.25176(18) 0.0263(7) Uani 1 1 d . . .
C7 C 0.5063(3) 0.30801(17) 0.25197(17) 0.0264(8) Uani 1 1 d . . .
C8 C 0.6281(3) 0.3003(2) 0.1101(2) 0.0366(9) Uani 1 1 d . . .
C9 C 0.4362(3) 0.29618(19) 0.10860(19) 0.0341(9) Uani 1 1 d . . .
C10 C 0.5010(3) 0.3881(2) 0.0372(2) 0.0416(10) Uani 1 1 d . . .
C11 C 0.4919(3) 0.63351(17) 0.17902(17) 0.0259(7) Uani 1 1 d . . .
H11A H 0.4752 0.5897 0.1861 0.031 Uiso 1 1 calc R . .
H11B H 0.4782 0.6407 0.1332 0.031 Uiso 1 1 calc R . .
C12 C 0.6058(3) 0.64562(17) 0.20779(18) 0.0268(8) Uani 1 1 d . . .
H12A H 0.6217 0.6901 0.2036 0.032 Uiso 1 1 calc R . .
H12B H 0.6212 0.6350 0.2530 0.032 Uiso 1 1 calc R . .
C13 C 0.6775(3) 0.54348(17) 0.19625(18) 0.0293(8) Uani 1 1 d . . .
H13A H 0.6445 0.5383 0.2323 0.035 Uiso 1 1 calc R . .
H13B H 0.7513 0.5324 0.2103 0.035 Uiso 1 1 calc R . .
C14 C 0.6268(3) 0.50054(17) 0.14403(19) 0.0308(8) Uani 1 1 d . . .
H14A H 0.6490 0.5118 0.1051 0.037 Uiso 1 1 calc R . .
H14B H 0.5510 0.5056 0.1361 0.037 Uiso 1 1 calc R . .
C15 C 0.7693(3) 0.63527(19) 0.1719(2) 0.0359(9) Uani 1 1 d . . .
H15 H 0.8074 0.6022 0.1542 0.043 Uiso 1 1 calc R . .
C16 C 0.8363(3) 0.6523(2) 0.2351(2) 0.0437(11) Uani 1 1 d . . .
H16A H 0.8019 0.6845 0.2547 0.052 Uiso 1 1 calc R . .
H16B H 0.9029 0.6680 0.2295 0.052 Uiso 1 1 calc R . .
H16C H 0.8475 0.6155 0.2621 0.052 Uiso 1 1 calc R . .
C17 C 0.7541(4) 0.6876(2) 0.1257(2) 0.0459(11) Uani 1 1 d . . .
H17A H 0.7100 0.6738 0.0861 0.055 Uiso 1 1 calc R . .
H17B H 0.8212 0.7007 0.1186 0.055 Uiso 1 1 calc R . .
H17C H 0.7213 0.7225 0.1424 0.055 Uiso 1 1 calc R . .
C18 C 0.1618(3) 0.52721(17) 0.17236(18) 0.0275(8) Uani 1 1 d . . .
H18A H 0.1743 0.4945 0.2049 0.033 Uiso 1 1 calc R . .
H18B H 0.1012 0.5518 0.1774 0.033 Uiso 1 1 calc R . .
C19 C 0.1398(3) 0.49740(19) 0.10753(19) 0.0318(8) Uani 1 1 d . . .
H19A H 0.0797 0.4694 0.1036 0.038 Uiso 1 1 calc R . .
H19B H 0.1210 0.5303 0.0755 0.038 Uiso 1 1 calc R . .
C20 C 0.2350(3) 0.39913(19) 0.1187(2) 0.0358(9) Uani 1 1 d . . .
H20A H 0.2497 0.3712 0.0857 0.043 Uiso 1 1 calc R . .
H20B H 0.1678 0.3865 0.1273 0.043 Uiso 1 1 calc R . .
C21 C 0.3186(3) 0.39014(19) 0.17819(18) 0.0300(8) Uani 1 1 d . . .
H21A H 0.3241 0.3454 0.1888 0.036 Uiso 1 1 calc R . .
H21B H 0.2980 0.4122 0.2132 0.036 Uiso 1 1 calc R . .
C22 C 0.2356(4) 0.4676(2) 0.0289(2) 0.0514(12) Uani 1 1 d . . .
H22 H 0.2933 0.4392 0.0249 0.062 Uiso 1 1 calc R . .
C23 C 0.2697(6) 0.5318(3) 0.0150(3) 0.081(2) Uani 1 1 d . . .
H23A H 0.2151 0.5617 0.0174 0.097 Uiso 1 1 calc R . .
H23B H 0.2835 0.5327 -0.0272 0.097 Uiso 1 1 calc R . .
H23C H 0.3326 0.5429 0.0458 0.097 Uiso 1 1 calc R . .
C24 C 0.1418(5) 0.4452(3) -0.0186(2) 0.0747(19) Uani 1 1 d . . .
H24A H 0.1206 0.4045 -0.0058 0.090 Uiso 1 1 calc R . .
H24B H 0.1588 0.4416 -0.0598 0.090 Uiso 1 1 calc R . .
H24C H 0.0852 0.4749 -0.0210 0.090 Uiso 1 1 calc R . .
C25 C 0.4652(2) 0.51742(15) 0.30438(15) 0.0192(6) Uani 1 1 d . . .
H25A H 0.4230 0.5009 0.2647 0.023 Uiso 1 1 calc R . .
H25B H 0.5247 0.5395 0.2941 0.023 Uiso 1 1 calc R . .
C26 C 0.5064(2) 0.46261(15) 0.34709(16) 0.0200(7) Uani 1 1 d . . .
H26A H 0.4482 0.4341 0.3479 0.024 Uiso 1 1 calc R . .
H26B H 0.5315 0.4785 0.3902 0.024 Uiso 1 1 calc R . .
C27 C 0.3010(2) 0.52860(15) 0.37313(16) 0.0199(7) Uani 1 1 d . . .
C28 C 0.2572(3) 0.47366(16) 0.34606(17) 0.0238(7) Uani 1 1 d . . .
H28 H 0.2776 0.4574 0.3103 0.029 Uiso 1 1 calc R . .
C29 C 0.1841(3) 0.44238(18) 0.37064(18) 0.0292(8) Uani 1 1 d . . .
H29 H 0.1555 0.4047 0.3520 0.035 Uiso 1 1 calc R . .
C30 C 0.1528(3) 0.46576(19) 0.42181(19) 0.0331(9) Uani 1 1 d . . .
H30 H 0.1031 0.4441 0.4388 0.040 Uiso 1 1 calc R . .
C31 C 0.1937(3) 0.52084(19) 0.44856(18) 0.0325(9) Uani 1 1 d . . .
H31 H 0.1714 0.5372 0.4837 0.039 Uiso 1 1 calc R . .
C32 C 0.2668(3) 0.55221(17) 0.42440(17) 0.0269(8) Uani 1 1 d . . .
H32 H 0.2942 0.5902 0.4429 0.032 Uiso 1 1 calc R . .
C33 C 0.4839(2) 0.60564(15) 0.40137(16) 0.0210(7) Uani 1 1 d . . .
C34 C 0.5114(3) 0.57664(16) 0.45987(16) 0.0237(7) Uani 1 1 d . . .
H34 H 0.4724 0.5423 0.4690 0.028 Uiso 1 1 calc R . .
C35 C 0.5949(3) 0.59759(17) 0.50464(17) 0.0275(8) Uani 1 1 d . . .
H35 H 0.6135 0.5772 0.5441 0.033 Uiso 1 1 calc R . .
C36 C 0.6514(3) 0.64804(19) 0.49216(19) 0.0328(9) Uani 1 1 d . . .
H36 H 0.7090 0.6622 0.5229 0.039 Uiso 1 1 calc R . .
C37 C 0.6243(3) 0.67756(18) 0.43545(19) 0.0321(8) Uani 1 1 d . . .
H37 H 0.6627 0.7125 0.4271 0.038 Uiso 1 1 calc R . .
C38 C 0.5414(3) 0.65677(17) 0.39022(17) 0.0266(8) Uani 1 1 d . . .
H38 H 0.5234 0.6776 0.3510 0.032 Uiso 1 1 calc R . .
C39 C 0.6341(3) 0.36293(15) 0.39144(16) 0.0228(7) Uani 1 1 d . . .
C40 C 0.5519(3) 0.32802(18) 0.40345(19) 0.0320(8) Uani 1 1 d . . .
H40 H 0.4857 0.3318 0.3764 0.038 Uiso 1 1 calc R . .
C41 C 0.5655(4) 0.28785(19) 0.45438(19) 0.0376(10) Uani 1 1 d . . .
H41 H 0.5087 0.2649 0.4623 0.045 Uiso 1 1 calc R . .
C42 C 0.6612(4) 0.28153(19) 0.49307(19) 0.0427(11) Uani 1 1 d . . .
H42 H 0.6710 0.2539 0.5277 0.051 Uiso 1 1 calc R . .
C43 C 0.7429(4) 0.3150(2) 0.48184(19) 0.0411(10) Uani 1 1 d . . .
H43 H 0.8089 0.3107 0.5091 0.049 Uiso 1 1 calc R . .
C44 C 0.7307(3) 0.35548(18) 0.43090(18) 0.0322(9) Uani 1 1 d . . .
H44 H 0.7882 0.3779 0.4232 0.039 Uiso 1 1 calc R . .
C45 C 0.7231(2) 0.46880(16) 0.34466(16) 0.0223(7) Uani 1 1 d . . .
C46 C 0.7255(3) 0.52101(18) 0.38187(18) 0.0306(8) Uani 1 1 d . . .
H46 H 0.6668 0.5315 0.3978 0.037 Uiso 1 1 calc R . .
C47 C 0.8127(3) 0.5580(2) 0.3960(2) 0.0423(10) Uani 1 1 d . . .
H47 H 0.8127 0.5942 0.4209 0.051 Uiso 1 1 calc R . .
C48 C 0.8995(3) 0.5430(2) 0.3744(2) 0.0388(10) Uani 1 1 d . . .
H48 H 0.9595 0.5681 0.3849 0.047 Uiso 1 1 calc R . .
C49 C 0.8985(3) 0.4915(2) 0.3376(2) 0.0365(9) Uani 1 1 d . . .
H49 H 0.9580 0.4811 0.3224 0.044 Uiso 1 1 calc R . .
C50 C 0.8114(3) 0.45454(19) 0.32247(18) 0.0306(8) Uani 1 1 d . . .
H50 H 0.8115 0.4191 0.2967 0.037 Uiso 1 1 calc R . .
O1 O 0.3204(2) 0.75176(13) 0.34361(15) 0.0427(7) Uani 1 1 d . . .
O2 O 0.0969(2) 0.61391(15) 0.29246(15) 0.0448(8) Uani 1 1 d . . .
O3 O 0.2240(2) 0.81063(14) 0.18357(16) 0.0472(8) Uani 1 1 d . . .
O4 O 0.0228(2) 0.65726(16) 0.12733(17) 0.0532(9) Uani 1 1 d . . .
O5 O 0.2836(3) 0.69279(18) 0.02972(15) 0.0589(10) Uani 1 1 d . . .
O6 O 0.7702(2) 0.29725(13) 0.26165(15) 0.0418(7) Uani 1 1 d . . .
O7 O 0.4591(2) 0.26634(13) 0.26142(14) 0.0382(7) Uani 1 1 d . . .
O8 O 0.6902(3) 0.26478(17) 0.10870(18) 0.0579(9) Uani 1 1 d . . .
O9 O 0.3775(2) 0.25706(16) 0.10514(17) 0.0525(9) Uani 1 1 d . . .
O10 O 0.4838(3) 0.4067(2) -0.01194(16) 0.0690(11) Uani 1 1 d . . .
C51 C 0.5055(5) 0.7786(3) 0.0474(3) 0.0744(17) Uani 1 1 d . . .
H51A H 0.4539 0.7452 0.0349 0.089 Uiso 1 1 calc R . .
H51B H 0.5746 0.7606 0.0493 0.089 Uiso 1 1 calc R . .
Cl1 Cl 0.49920(14) 0.80538(9) 0.12092(8) 0.0846(5) Uani 1 1 d . . .
Cl2 Cl 0.48252(15) 0.83682(10) -0.00905(8) 0.0958(6) Uani 1 1 d . . .
C52 C 0.5585(6) 0.8359(4) 0.3279(3) 0.092(2) Uani 1 1 d . . .
H52A H 0.6302 0.8348 0.3219 0.110 Uiso 1 1 calc R . .
H52B H 0.5275 0.7947 0.3163 0.110 Uiso 1 1 calc R . .
Cl3 Cl 0.56236(17) 0.84899(10) 0.40724(11) 0.1121(8) Uani 1 1 d . . .
Cl4 Cl 0.4915(2) 0.88950(13) 0.27885(11) 0.1238(9) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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
C2 Fe1 C1 91.17(17) . . ?
C2 Fe1 P1 96.23(12) . . ?
C1 Fe1 P1 98.66(12) . . ?
C2 Fe1 S3 94.56(13) . . ?
C1 Fe1 S3 161.71(12) . . ?
P1 Fe1 S3 97.95(4) . . ?
C2 Fe1 S1 155.47(12) . . ?
C1 Fe1 S1 87.42(12) . . ?
P1 Fe1 S1 108.20(4) . . ?
S3 Fe1 S1 80.18(4) . . ?
C2 Fe1 Fe2 100.54(12) . . ?
C1 Fe1 Fe2 104.97(12) . . ?
P1 Fe1 Fe2 150.56(3) . . ?
S3 Fe1 Fe2 56.91(3) . . ?
S1 Fe1 Fe2 56.49(3) . . ?
C4 Fe2 C3 92.93(18) . . ?
C4 Fe2 C5 100.00(19) . . ?
C3 Fe2 C5 99.2(2) . . ?
C4 Fe2 S1 158.67(14) . . ?
C3 Fe2 S1 87.72(13) . . ?
C5 Fe2 S1 100.93(14) . . ?
C4 Fe2 S3 91.02(13) . . ?
C3 Fe2 S3 154.11(14) . . ?
C5 Fe2 S3 105.24(15) . . ?
S1 Fe2 S3 79.59(3) . . ?
C4 Fe2 Fe1 102.29(14) . . ?
C3 Fe2 Fe1 98.49(13) . . ?
C5 Fe2 Fe1 150.62(14) . . ?
S1 Fe2 Fe1 56.63(3) . . ?
S3 Fe2 Fe1 55.71(3) . . ?
C6 Fe3 C7 91.76(16) . . ?
C6 Fe3 P2 93.56(12) . . ?
C7 Fe3 P2 97.09(12) . . ?
C6 Fe3 S4 157.97(13) . . ?
C7 Fe3 S4 94.25(12) . . ?
P2 Fe3 S4 106.66(4) . . ?
C6 Fe3 S2 85.22(12) . . ?
C7 Fe3 S2 151.41(12) . . ?
P2 Fe3 S2 111.46(4) . . ?
S4 Fe3 S2 79.40(3) . . ?
C6 Fe3 Fe4 101.54(12) . . ?
C7 Fe3 Fe4 96.78(12) . . ?
P2 Fe3 Fe4 159.11(3) . . ?
S4 Fe3 Fe4 56.71(3) . . ?
S2 Fe3 Fe4 56.36(3) . . ?
C9 Fe4 C8 91.01(19) . . ?
C9 Fe4 C10 100.9(2) . . ?
C8 Fe4 C10 101.5(2) . . ?
C9 Fe4 S2 158.00(14) . . ?
C8 Fe4 S2 87.24(14) . . ?
C10 Fe4 S2 100.98(14) . . ?
C9 Fe4 S4 92.66(13) . . ?
C8 Fe4 S4 153.08(14) . . ?
C10 Fe4 S4 103.96(15) . . ?
S2 Fe4 S4 79.51(3) . . ?
C9 Fe4 Fe3 101.64(13) . . ?
C8 Fe4 Fe3 96.80(14) . . ?
C10 Fe4 Fe3 150.60(15) . . ?
S2 Fe4 Fe3 56.92(3) . . ?
S4 Fe4 Fe3 56.35(3) . . ?
C11 S1 Fe2 108.71(12) . . ?
C11 S1 Fe1 117.87(12) . . ?
Fe2 S1 Fe1 66.88(3) . . ?
C14 S2 Fe4 110.36(13) . . ?
C14 S2 Fe3 118.65(14) . . ?
Fe4 S2 Fe3 66.72(3) . . ?
C18 S3 Fe1 114.58(13) . . ?
C18 S3 Fe2 116.80(13) . . ?
Fe1 S3 Fe2 67.38(3) . . ?
C21 S4 Fe3 114.92(13) . . ?
C21 S4 Fe4 115.42(13) . . ?
Fe3 S4 Fe4 66.94(3) . . ?
C27 P1 C33 105.06(16) . . ?
C27 P1 C25 105.36(15) . . ?
C33 P1 C25 100.10(15) . . ?
C27 P1 Fe1 111.35(11) . . ?
C33 P1 Fe1 118.57(11) . . ?
C25 P1 Fe1 114.93(11) . . ?
C45 P2 C39 102.63(16) . . ?
C45 P2 C26 104.19(16) . . ?
C39 P2 C26 98.07(15) . . ?
C45 P2 Fe3 117.39(12) . . ?
C39 P2 Fe3 112.66(11) . . ?
C26 P2 Fe3 119.06(11) . . ?
C12 N1 C13 113.5(3) . . ?
C12 N1 C15 115.6(3) . . ?
C13 N1 C15 112.6(3) . . ?
C19 N2 C20 115.0(3) . . ?
C19 N2 C22 113.1(3) . . ?
C20 N2 C22 113.9(3) . . ?
O1 C1 Fe1 178.5(4) . . ?
O2 C2 Fe1 179.4(4) . . ?
O3 C3 Fe2 179.6(4) . . ?
O4 C4 Fe2 178.5(4) . . ?
O5 C5 Fe2 176.6(4) . . ?
O6 C6 Fe3 176.7(4) . . ?
O7 C7 Fe3 175.8(3) . . ?
O8 C8 Fe4 177.5(4) . . ?
O9 C9 Fe4 178.1(4) . . ?
O10 C10 Fe4 178.2(5) . . ?
C12 C11 S1 110.6(2) . . ?
N1 C12 C11 109.3(3) . . ?
N1 C13 C14 111.2(3) . . ?
C13 C14 S2 111.2(3) . . ?
N1 C15 C17 110.4(3) . . ?
N1 C15 C16 113.6(3) . . ?
C17 C15 C16 113.4(4) . . ?
C19 C18 S3 110.2(3) . . ?
N2 C19 C18 113.8(3) . . ?
N2 C20 C21 114.4(3) . . ?
C20 C21 S4 113.0(3) . . ?
N2 C22 C23 111.1(4) . . ?
N2 C22 C24 114.1(4) . . ?
C23 C22 C24 113.1(5) . . ?
C26 C25 P1 116.0(2) . . ?
C25 C26 P2 116.0(2) . . ?
C28 C27 C32 118.1(3) . . ?
C28 C27 P1 121.2(3) . . ?
C32 C27 P1 120.1(3) . . ?
C29 C28 C27 120.8(3) . . ?
C30 C29 C28 120.1(3) . . ?
C29 C30 C31 120.0(4) . . ?
C30 C31 C32 120.2(4) . . ?
C31 C32 C27 120.7(3) . . ?
C38 C33 C34 118.1(3) . . ?
C38 C33 P1 118.5(3) . . ?
C34 C33 P1 123.0(3) . . ?
C35 C34 C33 120.5(3) . . ?
C36 C35 C34 120.2(3) . . ?
C37 C36 C35 119.9(4) . . ?
C36 C37 C38 120.4(4) . . ?
C37 C38 C33 120.8(3) . . ?
C44 C39 C40 118.3(3) . . ?
C44 C39 P2 122.3(3) . . ?
C40 C39 P2 119.4(3) . . ?
C41 C40 C39 121.2(4) . . ?
C42 C41 C40 119.6(4) . . ?
C41 C42 C43 120.1(4) . . ?
C42 C43 C44 121.0(4) . . ?
C39 C44 C43 119.8(4) . . ?
C46 C45 C50 118.1(3) . . ?
C46 C45 P2 122.5(3) . . ?
C50 C45 P2 119.4(3) . . ?
C47 C46 C45 120.6(4) . . ?
C48 C47 C46 120.6(4) . . ?
C49 C48 C47 119.5(4) . . ?
C48 C49 C50 120.4(4) . . ?
C49 C50 C45 120.8(4) . . ?
Cl1 C51 Cl2 112.5(3) . . ?
Cl4 C52 Cl3 114.6(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 C2 1.767(4) . ?
Fe1 C1 1.775(4) . ?
Fe1 P1 2.2163(9) . ?
Fe1 S3 2.2468(10) . ?
Fe1 S1 2.2795(10) . ?
Fe1 Fe2 2.5102(7) . ?
Fe2 C4 1.785(4) . ?
Fe2 C3 1.789(4) . ?
Fe2 C5 1.803(4) . ?
Fe2 S1 2.2759(10) . ?
Fe2 S3 2.2782(10) . ?
Fe3 C6 1.764(4) . ?
Fe3 C7 1.770(4) . ?
Fe3 P2 2.2340(10) . ?
Fe3 S4 2.2663(9) . ?
Fe3 S2 2.2849(10) . ?
Fe3 Fe4 2.5049(7) . ?
Fe4 C9 1.783(4) . ?
Fe4 C8 1.786(4) . ?
Fe4 C10 1.816(5) . ?
Fe4 S2 2.2703(10) . ?
Fe4 S4 2.2757(10) . ?
S1 C11 1.839(4) . ?
S2 C14 1.828(4) . ?
S3 C18 1.826(4) . ?
S4 C21 1.822(4) . ?
P1 C27 1.821(3) . ?
P1 C33 1.826(3) . ?
P1 C25 1.850(3) . ?
P2 C45 1.829(3) . ?
P2 C39 1.837(3) . ?
P2 C26 1.841(3) . ?
N1 C12 1.450(5) . ?
N1 C13 1.460(5) . ?
N1 C15 1.478(5) . ?
N2 C19 1.450(5) . ?
N2 C20 1.457(5) . ?
N2 C22 1.474(6) . ?
C1 O1 1.142(5) . ?
C2 O2 1.141(5) . ?
C3 O3 1.134(5) . ?
C4 O4 1.137(5) . ?
C5 O5 1.130(5) . ?
C6 O6 1.146(4) . ?
C7 O7 1.141(4) . ?
C8 O8 1.131(5) . ?
C9 O9 1.139(5) . ?
C10 O10 1.123(5) . ?
C11 C12 1.528(5) . ?
C13 C14 1.508(5) . ?
C15 C17 1.498(6) . ?
C15 C16 1.515(6) . ?
C18 C19 1.525(5) . ?
C20 C21 1.525(5) . ?
C22 C23 1.509(8) . ?
C22 C24 1.516(7) . ?
C25 C26 1.530(4) . ?
C27 C28 1.393(5) . ?
C27 C32 1.395(5) . ?
C28 C29 1.385(5) . ?
C29 C30 1.373(6) . ?
C30 C31 1.381(6) . ?
C31 C32 1.381(5) . ?
C33 C38 1.393(5) . ?
C33 C34 1.398(5) . ?
C34 C35 1.384(5) . ?
C35 C36 1.383(6) . ?
C36 C37 1.369(6) . ?
C37 C38 1.383(5) . ?
C39 C44 1.388(5) . ?
C39 C40 1.398(5) . ?
C40 C41 1.391(5) . ?
C41 C42 1.370(6) . ?
C42 C43 1.371(7) . ?
C43 C44 1.396(6) . ?
C45 C46 1.385(5) . ?
C45 C50 1.399(5) . ?
C46 C47 1.384(5) . ?
C47 C48 1.379(6) . ?
C48 C49 1.369(6) . ?
C49 C50 1.383(5) . ?
C51 Cl1 1.727(7) . ?
C51 Cl2 1.740(7) . ?
C52 Cl4 1.690(7) . ?
C52 Cl3 1.746(7) . ?
