#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:36:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179853 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/49/7014964.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_7014964
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            'C88 H106 Fe4 N2 O12 P4 S4'
_chemical_formula_weight         1859.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 123.2606(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.7214(7)
_cell_length_b                   13.5805(3)
_cell_length_c                   21.1039(4)
_cell_measurement_reflns_used    30121
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.29
_cell_volume                     9040.0(3)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω 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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0933
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30121
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.016(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         18044
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0601P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                12807
_reflns_number_total             18044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01332C.TXT
_cod_data_source_block           7
_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 
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7014964
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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 0.49000(2) -0.04326(5) 0.98146(4) 0.02631(17) Uani 1 1 d . . .
Fe2 Fe 0.47870(2) -0.05790(5) 0.85235(4) 0.02764(17) Uani 1 1 d . . .
Fe3 Fe 0.25790(2) -0.01705(6) 0.80477(4) 0.02845(17) Uani 1 1 d . . .
Fe4 Fe 0.30170(2) 0.13444(5) 0.86942(4) 0.02982(17) Uani 1 1 d . . .
S1 S 0.47565(4) 0.08628(9) 0.90310(7) 0.0286(3) Uani 1 1 d . . .
S2 S 0.31207(4) 0.03369(10) 0.79614(7) 0.0315(3) Uani 1 1 d . . .
S3 S 0.42919(4) -0.09631(10) 0.87642(7) 0.0290(3) Uani 1 1 d . . .
S4 S 0.31077(4) -0.01014(10) 0.93005(7) 0.0307(3) Uani 1 1 d . . .
P1 P 0.55809(4) -0.00503(10) 1.04522(7) 0.0271(3) Uani 1 1 d . . .
P2 P 0.54366(4) -0.01379(10) 0.88840(7) 0.0278(3) Uani 1 1 d . . .
P3 P 0.21342(4) 0.00028(10) 0.84250(7) 0.0282(3) Uani 1 1 d . . .
P4 P 0.26639(4) 0.18650(10) 0.91845(8) 0.0295(3) Uani 1 1 d . . .
C1 C 0.50427(16) -0.1632(4) 1.0169(3) 0.0344(13) Uani 1 1 d . . .
C2 C 0.47485(17) 0.0052(4) 1.0422(3) 0.0354(13) Uani 1 1 d . . .
C3 C 0.49249(17) -0.1817(4) 0.8549(3) 0.0345(13) Uani 1 1 d . . .
C4 C 0.45078(17) -0.0346(5) 0.7537(3) 0.0389(14) Uani 1 1 d . . .
C5 C 0.25300(18) -0.1420(4) 0.7796(3) 0.0368(13) Uani 1 1 d . . .
C6 C 0.21983(18) 0.0349(4) 0.7173(3) 0.0360(13) Uani 1 1 d . . .
C7 C 0.35020(19) 0.1980(5) 0.9265(4) 0.0422(14) Uani 1 1 d . . .
C8 C 0.27661(18) 0.2229(4) 0.7976(3) 0.0379(13) Uani 1 1 d . . .
C9 C 0.42131(16) 0.1309(4) 0.8626(3) 0.0325(12) Uani 1 1 d . . .
H9A H 0.4028 0.0748 0.8562 0.039 Uiso 1 1 calc R . .
H9B H 0.4211 0.1784 0.8980 0.039 Uiso 1 1 calc R . .
C10 C 0.40387(16) 0.1804(4) 0.7865(3) 0.0370(13) Uani 1 1 d . . .
H10A H 0.4176 0.2452 0.7940 0.044 Uiso 1 1 calc R . .
H10B H 0.4100 0.1393 0.7548 0.044 Uiso 1 1 calc R . .
C11 C 0.33477(19) 0.1073(4) 0.7016(3) 0.0391(14) Uani 1 1 d . . .
H11A H 0.3541 0.0498 0.7198 0.047 Uiso 1 1 calc R . .
H11B H 0.3256 0.1203 0.6486 0.047 Uiso 1 1 calc R . .
C12 C 0.29599(18) 0.0822(4) 0.7035(3) 0.0366(13) Uani 1 1 d . . .
H12A H 0.2785 0.0327 0.6639 0.044 Uiso 1 1 calc R . .
H12B H 0.2785 0.1420 0.6925 0.044 Uiso 1 1 calc R . .
C13 C 0.3417(2) 0.2871(5) 0.7088(3) 0.0469(15) Uani 1 1 d . . .
H13 H 0.3101 0.2825 0.6798 0.056 Uiso 1 1 calc R . .
C14 C 0.3546(2) 0.3699(5) 0.7658(4) 0.0575(18) Uani 1 1 d . . .
H14A H 0.3436 0.3565 0.7976 0.086 Uiso 1 1 calc R . .
H14B H 0.3428 0.4322 0.7388 0.086 Uiso 1 1 calc R . .
H14C H 0.3855 0.3744 0.7977 0.086 Uiso 1 1 calc R . .
C15 C 0.3530(2) 0.3101(5) 0.6509(4) 0.0546(17) Uani 1 1 d . . .
H15A H 0.3837 0.3191 0.6773 0.082 Uiso 1 1 calc R . .
H15B H 0.3385 0.3706 0.6235 0.082 Uiso 1 1 calc R . .
H15C H 0.3440 0.2554 0.6149 0.082 Uiso 1 1 calc R . .
C16 C 0.41746(17) -0.2277(4) 0.8716(3) 0.0339(13) Uani 1 1 d . . .
H16A H 0.4092 -0.2541 0.8215 0.041 Uiso 1 1 calc R . .
H16B H 0.4430 -0.2635 0.9111 0.041 Uiso 1 1 calc R . .
C17 C 0.38157(17) -0.2436(4) 0.8833(3) 0.0369(13) Uani 1 1 d . . .
H17A H 0.3578 -0.1990 0.8490 0.044 Uiso 1 1 calc R . .
H17B H 0.3712 -0.3121 0.8693 0.044 Uiso 1 1 calc R . .
C18 C 0.35973(18) -0.1806(4) 0.9641(3) 0.0360(13) Uani 1 1 d . . .
H18A H 0.3633 -0.1957 1.0132 0.043 Uiso 1 1 calc R . .
H18B H 0.3321 -0.2076 0.9230 0.043 Uiso 1 1 calc R . .
C19 C 0.36051(16) -0.0703(4) 0.9548(3) 0.0333(13) Uani 1 1 d . . .
H19A H 0.3658 -0.0565 0.9147 0.040 Uiso 1 1 calc R . .
H19B H 0.3842 -0.0418 1.0027 0.040 Uiso 1 1 calc R . .
C20 C 0.41416(19) -0.3116(4) 1.0101(3) 0.0441(15) Uani 1 1 d . . .
H20 H 0.4333 -0.3414 0.9963 0.053 Uiso 1 1 calc R . .
C21 C 0.4423(2) -0.2791(6) 1.0937(4) 0.064(2) Uani 1 1 d . . .
H21A H 0.4633 -0.2312 1.0995 0.096 Uiso 1 1 calc R . .
H21B H 0.4569 -0.3367 1.1257 0.096 Uiso 1 1 calc R . .
H21C H 0.4246 -0.2490 1.1092 0.096 Uiso 1 1 calc R . .
C22 C 0.3828(2) -0.3922(5) 1.0000(4) 0.0595(19) Uani 1 1 d . . .
H22A H 0.3656 -0.3680 1.0186 0.089 Uiso 1 1 calc R . .
H22B H 0.3985 -0.4509 1.0287 0.089 Uiso 1 1 calc R . .
H22C H 0.3642 -0.4090 0.9461 0.089 Uiso 1 1 calc R . .
C23 C 0.58076(17) -0.0399(4) 0.9905(3) 0.0316(12) Uani 1 1 d . . .
H23A H 0.5876 -0.1110 0.9975 0.038 Uiso 1 1 calc R . .
H23B H 0.6074 -0.0030 1.0097 0.038 Uiso 1 1 calc R . .
C24 C 0.59196(16) -0.0710(4) 1.1348(3) 0.0289(11) Uani 1 1 d . . .
C25 C 0.57992(19) -0.0722(4) 1.1869(3) 0.0405(14) Uani 1 1 d . . .
H25 H 0.5543 -0.0407 1.1743 0.049 Uiso 1 1 calc R . .
C26 C 0.60435(19) -0.1180(4) 1.2557(3) 0.0410(14) Uani 1 1 d . . .
H26 H 0.5957 -0.1175 1.2903 0.049 Uiso 1 1 calc R . .
C27 C 0.6415(2) -0.1649(4) 1.2750(3) 0.0431(14) Uani 1 1 d . . .
H27 H 0.6584 -0.1967 1.3227 0.052 Uiso 1 1 calc R . .
C28 C 0.65377(18) -0.1653(4) 1.2247(3) 0.0394(14) Uani 1 1 d . . .
H28 H 0.6792 -0.1978 1.2378 0.047 Uiso 1 1 calc R . .
C29 C 0.62925(16) -0.1183(4) 1.1542(3) 0.0328(12) Uani 1 1 d . . .
H29 H 0.6381 -0.1189 1.1199 0.039 Uiso 1 1 calc R . .
C30 C 0.57753(17) 0.1207(4) 1.0754(3) 0.0315(12) Uani 1 1 d . . .
C31 C 0.62098(17) 0.1413(4) 1.1105(3) 0.0361(13) Uani 1 1 d . . .
H31 H 0.6400 0.0896 1.1185 0.043 Uiso 1 1 calc R . .
C32 C 0.63638(18) 0.2361(4) 1.1335(3) 0.0368(13) Uani 1 1 d . . .
H32 H 0.6657 0.2497 1.1563 0.044 Uiso 1 1 calc R . .
C33 C 0.6089(2) 0.3098(4) 1.1229(3) 0.0421(14) Uani 1 1 d . . .
H33 H 0.6193 0.3751 1.1375 0.051 Uiso 1 1 calc R . .
C34 C 0.56643(19) 0.2919(4) 1.0918(3) 0.0402(14) Uani 1 1 d . . .
H34 H 0.5482 0.3434 1.0874 0.048 Uiso 1 1 calc R . .
C35 C 0.55064(17) 0.1969(4) 1.0667(3) 0.0326(12) Uani 1 1 d . . .
H35 H 0.5212 0.1843 1.0435 0.039 Uiso 1 1 calc R . .
C36 C 0.55451(17) 0.1128(4) 0.8761(3) 0.0320(12) Uani 1 1 d . . .
C37 C 0.5930(2) 0.1593(5) 0.9254(3) 0.0465(15) Uani 1 1 d . . .
H37 H 0.6141 0.1256 0.9698 0.056 Uiso 1 1 calc R . .
C38 C 0.6014(3) 0.2525(5) 0.9119(4) 0.0609(19) Uani 1 1 d . . .
H38 H 0.6278 0.2832 0.9471 0.073 Uiso 1 1 calc R . .
C39 C 0.5711(2) 0.3018(5) 0.8462(4) 0.0601(19) Uani 1 1 d . . .
H39 H 0.5769 0.3658 0.8359 0.072 Uiso 1 1 calc R . .
C40 C 0.5327(2) 0.2580(5) 0.7963(4) 0.0590(18) Uani 1 1 d . . .
H40 H 0.5118 0.2919 0.7518 0.071 Uiso 1 1 calc R . .
C41 C 0.52460(19) 0.1638(5) 0.8111(3) 0.0450(15) Uani 1 1 d . . .
H41 H 0.4981 0.1337 0.7762 0.054 Uiso 1 1 calc R . .
C42 C 0.56857(17) -0.0807(4) 0.8472(3) 0.0356(13) Uani 1 1 d . . .
C43 C 0.6118(2) -0.0908(6) 0.8842(4) 0.059(2) Uani 1 1 d . . .
H43 H 0.6296 -0.0636 0.9334 0.070 Uiso 1 1 calc R . .
C44 C 0.6298(2) -0.1403(6) 0.8508(4) 0.071(2) Uani 1 1 d . . .
H44 H 0.6597 -0.1462 0.8770 0.086 Uiso 1 1 calc R . .
C45 C 0.6039(2) -0.1809(5) 0.7793(4) 0.0582(19) Uani 1 1 d . . .
H45 H 0.6160 -0.2153 0.7564 0.070 Uiso 1 1 calc R . .
C46 C 0.5614(2) -0.1713(5) 0.7422(4) 0.0566(18) Uani 1 1 d . . .
H46 H 0.5437 -0.1988 0.6930 0.068 Uiso 1 1 calc R . .
C47 C 0.5434(2) -0.1216(5) 0.7753(3) 0.0456(15) Uani 1 1 d . . .
H47 H 0.5134 -0.1154 0.7485 0.055 Uiso 1 1 calc R . .
C48 C 0.21437(16) 0.1281(4) 0.8719(3) 0.0316(12) Uani 1 1 d . . .
H48A H 0.1940 0.1673 0.8267 0.038 Uiso 1 1 calc R . .
H48B H 0.2046 0.1293 0.9069 0.038 Uiso 1 1 calc R . .
C49 C 0.22078(16) -0.0783(4) 0.9200(3) 0.0332(12) Uani 1 1 d . . .
C50 C 0.20556(18) -0.0509(4) 0.9636(3) 0.0390(13) Uani 1 1 d . . .
H50 H 0.1933 0.0123 0.9573 0.047 Uiso 1 1 calc R . .
C51 C 0.20822(19) -0.1171(5) 1.0175(3) 0.0493(16) Uani 1 1 d . . .
H51 H 0.1975 -0.0989 1.0473 0.059 Uiso 1 1 calc R . .
C52 C 0.22663(19) -0.2089(5) 1.0269(3) 0.0448(15) Uani 1 1 d . . .
H52 H 0.2286 -0.2537 1.0633 0.054 Uiso 1 1 calc R . .
C53 C 0.2419(2) -0.2346(5) 0.9834(3) 0.0470(16) Uani 1 1 d . . .
H53 H 0.2539 -0.2982 0.9893 0.056 Uiso 1 1 calc R . .
C54 C 0.24027(17) -0.1704(4) 0.9312(3) 0.0368(13) Uani 1 1 d . . .
H54 H 0.2522 -0.1883 0.9032 0.044 Uiso 1 1 calc R . .
C55 C 0.15653(16) -0.0174(4) 0.7743(3) 0.0305(12) Uani 1 1 d . . .
C56 C 0.12656(18) 0.0332(5) 0.7810(3) 0.0415(14) Uani 1 1 d . . .
H56 H 0.1356 0.0811 0.8197 0.050 Uiso 1 1 calc R . .
C57 C 0.08325(18) 0.0137(5) 0.7310(3) 0.0478(16) Uani 1 1 d . . .
H57 H 0.0631 0.0495 0.7355 0.057 Uiso 1 1 calc R . .
C58 C 0.06971(19) -0.0557(5) 0.6762(4) 0.0474(16) Uani 1 1 d . . .
H58 H 0.0403 -0.0694 0.6430 0.057 Uiso 1 1 calc R . .
C59 C 0.0992(2) -0.1062(5) 0.6693(4) 0.0528(17) Uani 1 1 d . . .
H59 H 0.0900 -0.1548 0.6310 0.063 Uiso 1 1 calc R . .
C60 C 0.14237(19) -0.0866(4) 0.7180(3) 0.0434(14) Uani 1 1 d . . .
H60 H 0.1622 -0.1216 0.7122 0.052 Uiso 1 1 calc R . .
C61 C 0.28682(17) 0.1738(4) 1.0188(3) 0.0355(13) Uani 1 1 d . . .
C62 C 0.32932(19) 0.1508(5) 1.0721(3) 0.0434(14) Uani 1 1 d . . .
H62 H 0.3478 0.1376 1.0558 0.052 Uiso 1 1 calc R . .
C63 C 0.3447(2) 0.1472(5) 1.1496(3) 0.0546(17) Uani 1 1 d . . .
H63 H 0.3737 0.1321 1.1855 0.065 Uiso 1 1 calc R . .
C64 C 0.3185(2) 0.1649(5) 1.1732(4) 0.0555(18) Uani 1 1 d . . .
H64 H 0.3290 0.1617 1.2257 0.067 Uiso 1 1 calc R . .
C65 C 0.2771(2) 0.1875(5) 1.1219(4) 0.0566(18) Uani 1 1 d . . .
H65 H 0.2588 0.1993 1.1391 0.068 Uiso 1 1 calc R . .
C66 C 0.26099(19) 0.1935(5) 1.0451(3) 0.0427(15) Uani 1 1 d . . .
H66 H 0.2322 0.2112 1.0103 0.051 Uiso 1 1 calc R . .
C67 C 0.25439(17) 0.3181(4) 0.9043(3) 0.0339(13) Uani 1 1 d . . .
C68 C 0.2849(2) 0.3839(4) 0.9578(4) 0.0476(15) Uani 1 1 d . . .
H68 H 0.3097 0.3597 1.0024 0.057 Uiso 1 1 calc R . .
C69 C 0.2785(2) 0.4851(5) 0.9449(4) 0.0563(18) Uani 1 1 d . . .
H69 H 0.2988 0.5297 0.9816 0.068 Uiso 1 1 calc R . .
C70 C 0.2439(3) 0.5209(5) 0.8809(4) 0.0559(18) Uani 1 1 d . . .
H70 H 0.2402 0.5899 0.8722 0.067 Uiso 1 1 calc R . .
C71 C 0.2138(2) 0.4561(5) 0.8285(4) 0.0533(17) Uani 1 1 d . . .
H71 H 0.1890 0.4805 0.7842 0.064 Uiso 1 1 calc R . .
C72 C 0.21981(19) 0.3558(4) 0.8403(3) 0.0409(14) Uani 1 1 d . . .
H72 H 0.1993 0.3121 0.8029 0.049 Uiso 1 1 calc R . .
N1 N 0.35808(13) 0.1933(3) 0.7482(2) 0.0337(10) Uani 1 1 d . . .
N2 N 0.39412(13) -0.2256(3) 0.9612(2) 0.0300(10) Uani 1 1 d . . .
O1 O 0.51426(13) -0.2427(3) 1.0399(3) 0.0509(11) Uani 1 1 d . . .
O2 O 0.46567(14) 0.0371(4) 1.0812(3) 0.0573(12) Uani 1 1 d . . .
O3 O 0.50149(16) -0.2630(3) 0.8584(3) 0.0597(13) Uani 1 1 d . . .
O4 O 0.43221(15) -0.0195(4) 0.6885(2) 0.0609(13) Uani 1 1 d . . .
O5 O 0.24924(14) -0.2231(3) 0.7591(3) 0.0504(11) Uani 1 1 d . . .
O6 O 0.19488(13) 0.0701(3) 0.6589(2) 0.0493(11) Uani 1 1 d . . .
O7 O 0.38110(15) 0.2405(4) 0.9627(3) 0.0703(15) Uani 1 1 d . . .
O8 O 0.26028(15) 0.2808(3) 0.7489(3) 0.0538(12) Uani 1 1 d . . .
O9 O 0.4758(3) 0.4425(8) 0.1542(6) 0.153(3) Uiso 1 1 d . . .
C73 C 0.4604(5) 0.3418(12) 0.1256(10) 0.177(6) Uiso 1 1 d . . .
H73A H 0.4833 0.2924 0.1521 0.213 Uiso 1 1 calc R . .
H73B H 0.4475 0.3371 0.0703 0.213 Uiso 1 1 calc R . .
C74 C 0.4252(5) 0.3296(10) 0.1466(9) 0.156(5) Uiso 1 1 d D . .
H74A H 0.3967 0.3244 0.0994 0.187 Uiso 1 1 calc R . .
H74B H 0.4308 0.2684 0.1761 0.187 Uiso 1 1 calc R . .
C75 C 0.4263(5) 0.4099(11) 0.1888(9) 0.170(6) Uiso 1 1 d D . .
H75A H 0.4270 0.3889 0.2344 0.204 Uiso 1 1 calc R . .
H75B H 0.4020 0.4548 0.1581 0.204 Uiso 1 1 calc R . .
C76 C 0.4685(4) 0.4567(10) 0.2094(8) 0.140(5) Uiso 1 1 d . . .
H76A H 0.4677 0.5283 0.2177 0.167 Uiso 1 1 calc R . .
H76B H 0.4920 0.4276 0.2573 0.167 Uiso 1 1 calc R . .
O10 O 0.46844(18) 0.6401(4) 0.4384(3) 0.0828(16) Uiso 1 1 d . . .
C77 C 0.4911(3) 0.6337(6) 0.4021(5) 0.079(2) Uiso 1 1 d . . .
H77A H 0.5117 0.6885 0.4186 0.095 Uiso 1 1 calc R . .
H77B H 0.4713 0.6369 0.3464 0.095 Uiso 1 1 calc R . .
C78 C 0.5132(4) 0.5389(9) 0.4246(7) 0.127(4) Uiso 1 1 d . . .
H78A H 0.5174 0.5128 0.3853 0.152 Uiso 1 1 calc R . .
H78B H 0.5411 0.5440 0.4733 0.152 Uiso 1 1 calc R . .
C79 C 0.4837(5) 0.4790(10) 0.4318(9) 0.147(5) Uiso 1 1 d . . .
H79A H 0.4630 0.4475 0.3826 0.177 Uiso 1 1 calc R . .
H79B H 0.4993 0.4264 0.4697 0.177 Uiso 1 1 calc R . .
C80 C 0.4621(4) 0.5396(8) 0.4547(7) 0.110(3) Uiso 1 1 d . . .
H80A H 0.4741 0.5313 0.5095 0.132 Uiso 1 1 calc R . .
H80B H 0.4315 0.5231 0.4260 0.132 Uiso 1 1 calc R . .
O11 O 0.1895(2) 0.4781(4) 0.0749(4) 0.0900(18) Uiso 1 1 d . . .
C81 C 0.2207(5) 0.4673(13) 0.1559(9) 0.175(6) Uiso 1 1 d . . .
H81A H 0.2190 0.5251 0.1827 0.210 Uiso 1 1 calc R . .
H81B H 0.2139 0.4080 0.1744 0.210 Uiso 1 1 calc R . .
C82 C 0.2628(3) 0.4590(8) 0.1736(6) 0.097(3) Uiso 1 1 d . . .
H82A H 0.2728 0.3900 0.1860 0.117 Uiso 1 1 calc R . .
H82B H 0.2824 0.5014 0.2173 0.117 Uiso 1 1 calc R . .
C83 C 0.2601(4) 0.4913(9) 0.1056(7) 0.115(4) Uiso 1 1 d . . .
H83A H 0.2703 0.5600 0.1119 0.139 Uiso 1 1 calc R . .
H83B H 0.2782 0.4491 0.0962 0.139 Uiso 1 1 calc R . .
C84 C 0.2169(4) 0.4852(9) 0.0428(7) 0.122(4) Uiso 1 1 d . . .
H84A H 0.2127 0.4263 0.0117 0.147 Uiso 1 1 calc R . .
H84B H 0.2091 0.5443 0.0104 0.147 Uiso 1 1 calc R . .
O12 O 0.1479(2) 0.8545(5) 0.4551(4) 0.102(2) Uiso 1 1 d . . .
C85 C 0.1051(5) 0.8881(12) 0.4247(9) 0.169(6) Uiso 1 1 d . . .
H85A H 0.0840 0.8356 0.3957 0.203 Uiso 1 1 calc R . .
H85B H 0.0981 0.9468 0.3920 0.203 Uiso 1 1 calc R . .
C86 C 0.1079(8) 0.9133(17) 0.4989(13) 0.248(10) Uiso 1 1 d . . .
H86A H 0.1197 0.9800 0.5174 0.298 Uiso 1 1 calc R . .
H86B H 0.0798 0.9088 0.4921 0.298 Uiso 1 1 calc R . .
C87 C 0.1357(6) 0.8395(16) 0.5485(12) 0.227(9) Uiso 1 1 d D . .
H87A H 0.1509 0.8605 0.6021 0.273 Uiso 1 1 calc R . .
H87B H 0.1206 0.7769 0.5421 0.273 Uiso 1 1 calc R . .
C88 C 0.1630(5) 0.8317(13) 0.5231(10) 0.186(7) Uiso 1 1 d D . .
H88A H 0.1880 0.8740 0.5557 0.223 Uiso 1 1 calc R . .
H88B H 0.1732 0.7629 0.5308 0.223 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
C1 Fe1 C2 100.4(3) . . ?
C1 Fe1 P1 88.63(17) . . ?
C2 Fe1 P1 101.44(18) . . ?
C1 Fe1 S3 91.78(18) . . ?
C2 Fe1 S3 105.58(18) . . ?
P1 Fe1 S3 152.43(6) . . ?
C1 Fe1 S1 158.20(19) . . ?
C2 Fe1 S1 101.25(19) . . ?
P1 Fe1 S1 89.69(5) . . ?
S3 Fe1 S1 79.88(5) . . ?
C1 Fe1 Fe2 102.60(19) . . ?
C2 Fe1 Fe2 150.53(18) . . ?
P1 Fe1 Fe2 97.32(4) . . ?
S3 Fe1 Fe2 55.73(4) . . ?
S1 Fe1 Fe2 56.10(4) . . ?
C3 Fe2 C4 100.5(3) . . ?
C3 Fe2 P2 89.72(18) . . ?
C4 Fe2 P2 100.83(18) . . ?
C3 Fe2 S3 92.27(17) . . ?
C4 Fe2 S3 105.96(17) . . ?
P2 Fe2 S3 152.28(6) . . ?
C3 Fe2 S1 155.00(19) . . ?
C4 Fe2 S1 104.5(2) . . ?
P2 Fe2 S1 86.40(5) . . ?
S3 Fe2 S1 80.21(5) . . ?
C3 Fe2 Fe1 99.83(18) . . ?
C4 Fe2 Fe1 153.40(18) . . ?
P2 Fe2 Fe1 96.20(5) . . ?
S3 Fe2 Fe1 56.22(4) . . ?
S1 Fe2 Fe1 56.21(4) . . ?
C6 Fe3 C5 100.4(3) . . ?
C6 Fe3 P3 89.51(17) . . ?
C5 Fe3 P3 103.58(19) . . ?
C6 Fe3 S2 92.70(18) . . ?
C5 Fe3 S2 102.73(19) . . ?
P3 Fe3 S2 152.73(6) . . ?
C6 Fe3 S4 153.8(2) . . ?
C5 Fe3 S4 105.69(18) . . ?
P3 Fe3 S4 86.13(5) . . ?
S2 Fe3 S4 79.98(5) . . ?
C6 Fe3 Fe4 99.03(19) . . ?
C5 Fe3 Fe4 151.76(19) . . ?
P3 Fe3 Fe4 96.83(5) . . ?
S2 Fe3 Fe4 55.98(4) . . ?
S4 Fe3 Fe4 56.05(4) . . ?
C8 Fe4 C7 96.9(3) . . ?
C8 Fe4 P4 90.43(18) . . ?
C7 Fe4 P4 100.94(18) . . ?
C8 Fe4 S2 92.14(18) . . ?
C7 Fe4 S2 105.04(19) . . ?
P4 Fe4 S2 153.37(6) . . ?
C8 Fe4 S4 157.9(2) . . ?
C7 Fe4 S4 105.0(2) . . ?
P4 Fe4 S4 87.46(5) . . ?
S2 Fe4 S4 80.33(5) . . ?
C8 Fe4 Fe3 102.1(2) . . ?
C7 Fe4 Fe3 153.3(2) . . ?
P4 Fe4 Fe3 97.50(5) . . ?
S2 Fe4 Fe3 56.08(4) . . ?
S4 Fe4 Fe3 56.58(4) . . ?
C9 S1 Fe2 113.46(19) . . ?
C9 S1 Fe1 110.74(18) . . ?
Fe2 S1 Fe1 67.69(4) . . ?
C12 S2 Fe4 115.82(19) . . ?
C12 S2 Fe3 114.42(19) . . ?
Fe4 S2 Fe3 67.94(4) . . ?
C16 S3 Fe2 114.79(17) . . ?
C16 S3 Fe1 116.75(19) . . ?
Fe2 S3 Fe1 68.05(4) . . ?
C19 S4 Fe4 111.11(18) . . ?
C19 S4 Fe3 114.74(19) . . ?
Fe4 S4 Fe3 67.38(5) . . ?
C30 P1 C24 100.2(2) . . ?
C30 P1 C23 102.9(2) . . ?
C24 P1 C23 102.8(2) . . ?
C30 P1 Fe1 122.76(18) . . ?
C24 P1 Fe1 115.67(18) . . ?
C23 P1 Fe1 110.06(18) . . ?
C36 P2 C42 100.7(2) . . ?
C36 P2 C23 105.2(3) . . ?
C42 P2 C23 101.5(2) . . ?
C36 P2 Fe2 120.02(18) . . ?
C42 P2 Fe2 117.51(19) . . ?
C23 P2 Fe2 109.68(17) . . ?
C55 P3 C48 100.8(2) . . ?
C55 P3 C49 99.4(2) . . ?
C48 P3 C49 106.4(3) . . ?
C55 P3 Fe3 119.53(18) . . ?
C48 P3 Fe3 109.96(17) . . ?
C49 P3 Fe3 118.66(19) . . ?
C61 P4 C48 103.3(3) . . ?
C61 P4 C67 101.1(2) . . ?
C48 P4 C67 103.9(2) . . ?
C61 P4 Fe4 122.43(18) . . ?
C48 P4 Fe4 110.87(18) . . ?
C67 P4 Fe4 113.32(17) . . ?
O1 C1 Fe1 178.7(5) . . ?
O2 C2 Fe1 178.9(5) . . ?
O3 C3 Fe2 178.1(5) . . ?
O4 C4 Fe2 179.7(6) . . ?
O5 C5 Fe3 176.3(5) . . ?
O6 C6 Fe3 179.1(5) . . ?
O7 C7 Fe4 178.8(7) . . ?
O8 C8 Fe4 178.5(5) . . ?
C10 C9 S1 111.3(4) . . ?
N1 C10 C9 109.4(4) . . ?
N1 C11 C12 113.1(4) . . ?
C11 C12 S2 110.4(4) . . ?
N1 C13 C14 110.1(5) . . ?
N1 C13 C15 114.6(5) . . ?
C14 C13 C15 111.9(6) . . ?
C17 C16 S3 109.8(4) . . ?
N2 C17 C16 113.1(4) . . ?
N2 C18 C19 109.1(4) . . ?
C18 C19 S4 112.8(4) . . ?
N2 C20 C22 114.1(5) . . ?
N2 C20 C21 110.1(5) . . ?
C22 C20 C21 110.9(5) . . ?
P1 C23 P2 111.6(3) . . ?
C29 C24 C25 118.4(5) . . ?
C29 C24 P1 123.4(4) . . ?
C25 C24 P1 118.2(4) . . ?
C26 C25 C24 121.2(5) . . ?
C25 C26 C27 120.4(5) . . ?
C28 C27 C26 119.5(5) . . ?
C27 C28 C29 120.9(5) . . ?
C24 C29 C28 119.7(5) . . ?
C35 C30 C31 118.5(5) . . ?
C35 C30 P1 121.7(4) . . ?
C31 C30 P1 119.8(4) . . ?
C32 C31 C30 120.8(5) . . ?
C33 C32 C31 119.2(5) . . ?
C32 C33 C34 121.7(5) . . ?
C33 C34 C35 119.1(5) . . ?
C30 C35 C34 120.6(5) . . ?
C37 C36 C41 117.4(5) . . ?
C37 C36 P2 123.2(5) . . ?
C41 C36 P2 119.2(4) . . ?
C38 C37 C36 122.0(6) . . ?
C37 C38 C39 119.5(7) . . ?
C40 C39 C38 120.0(6) . . ?
C39 C40 C41 119.7(6) . . ?
C40 C41 C36 121.3(6) . . ?
C43 C42 C47 117.9(5) . . ?
C43 C42 P2 122.5(5) . . ?
C47 C42 P2 119.6(4) . . ?
C42 C43 C44 121.2(6) . . ?
C45 C44 C43 119.7(6) . . ?
C46 C45 C44 119.8(6) . . ?
C45 C46 C47 120.6(6) . . ?
C46 C47 C42 120.8(6) . . ?
P4 C48 P3 114.1(3) . . ?
C50 C49 C54 120.0(5) . . ?
C50 C49 P3 121.5(5) . . ?
C54 C49 P3 118.4(4) . . ?
C49 C50 C51 119.7(6) . . ?
C52 C51 C50 119.8(6) . . ?
C53 C52 C51 119.7(6) . . ?
C52 C53 C54 121.4(6) . . ?
C53 C54 C49 119.3(5) . . ?
C60 C55 C56 118.2(5) . . ?
C60 C55 P3 120.2(4) . . ?
C56 C55 P3 121.5(4) . . ?
C55 C56 C57 120.4(6) . . ?
C58 C57 C56 120.8(6) . . ?
C57 C58 C59 119.1(6) . . ?
C58 C59 C60 120.7(6) . . ?
C55 C60 C59 120.8(6) . . ?
C66 C61 C62 117.9(5) . . ?
C66 C61 P4 120.3(4) . . ?
C62 C61 P4 121.6(4) . . ?
C61 C62 C63 120.3(6) . . ?
C64 C63 C62 120.3(6) . . ?
C63 C64 C65 120.0(6) . . ?
C64 C65 C66 121.2(6) . . ?
C61 C66 C65 120.2(6) . . ?
C72 C67 C68 118.4(5) . . ?
C72 C67 P4 123.1(4) . . ?
C68 C67 P4 118.0(4) . . ?
C69 C68 C67 119.4(6) . . ?
C70 C69 C68 121.2(6) . . ?
C69 C70 C71 119.3(6) . . ?
C72 C71 C70 120.2(6) . . ?
C67 C72 C71 121.5(6) . . ?
C13 N1 C10 115.0(4) . . ?
C13 N1 C11 113.7(4) . . ?
C10 N1 C11 111.5(4) . . ?
C17 N2 C20 112.6(4) . . ?
C17 N2 C18 111.6(4) . . ?
C20 N2 C18 115.5(4) . . ?
C76 O9 C73 105.4(11) . . ?
O9 C73 C74 100.3(11) . . ?
C75 C74 C73 110.7(13) . . ?
C74 C75 C76 99.6(12) . . ?
O9 C76 C75 111.4(12) . . ?
C77 O10 C80 107.1(7) . . ?
O10 C77 C78 106.4(8) . . ?
C79 C78 C77 101.1(11) . . ?
C80 C79 C78 109.1(12) . . ?
C79 C80 O10 105.2(10) . . ?
C81 O11 C84 102.8(9) . . ?
C82 C81 O11 112.6(12) . . ?
C81 C82 C83 104.7(11) . . ?
C84 C83 C82 108.8(10) . . ?
C83 C84 O11 107.5(10) . . ?
C88 O12 C85 106.4(11) . . ?
O12 C85 C86 100.4(14) . . ?
C87 C86 C85 101.7(18) . . ?
C88 C87 C86 100.0(18) . . ?
O12 C88 C87 116.7(17) . . ?
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 1.750(6) . ?
Fe1 C2 1.791(6) . ?
Fe1 P1 2.2105(15) . ?
Fe1 S3 2.2622(15) . ?
Fe1 S1 2.2674(15) . ?
Fe1 Fe2 2.5242(9) . ?
Fe2 C3 1.752(6) . ?
Fe2 C4 1.772(6) . ?
Fe2 P2 2.2128(15) . ?
Fe2 S3 2.2490(14) . ?
Fe2 S1 2.2647(15) . ?
Fe3 C6 1.750(6) . ?
Fe3 C5 1.757(6) . ?
Fe3 P3 2.2291(14) . ?
Fe3 S2 2.2565(14) . ?
Fe3 S4 2.2787(15) . ?
Fe3 Fe4 2.5202(11) . ?
Fe4 C8 1.750(6) . ?
Fe4 C7 1.768(6) . ?
Fe4 P4 2.2038(15) . ?
Fe4 S2 2.2540(15) . ?
Fe4 S4 2.2648(15) . ?
S1 C9 1.838(5) . ?
S2 C12 1.823(5) . ?
S3 C16 1.828(5) . ?
S4 C19 1.840(5) . ?
P1 C30 1.830(5) . ?
P1 C24 1.833(5) . ?
P1 C23 1.837(5) . ?
P2 C36 1.819(5) . ?
P2 C42 1.833(5) . ?
P2 C23 1.849(5) . ?
P3 C55 1.829(5) . ?
P3 C48 1.838(5) . ?
P3 C49 1.841(5) . ?
P4 C61 1.821(5) . ?
P4 C48 1.825(5) . ?
P4 C67 1.828(6) . ?
C1 O1 1.159(7) . ?
C2 O2 1.139(7) . ?
C3 O3 1.145(6) . ?
C4 O4 1.169(7) . ?
C5 O5 1.164(7) . ?
C6 O6 1.165(7) . ?
C7 O7 1.139(7) . ?
C8 O8 1.167(7) . ?
C9 C10 1.518(7) . ?
C10 N1 1.462(7) . ?
C11 N1 1.468(7) . ?
C11 C12 1.524(7) . ?
C13 N1 1.459(7) . ?
C13 C14 1.519(9) . ?
C13 C15 1.531(9) . ?
C16 C17 1.519(7) . ?
C17 N2 1.461(7) . ?
C18 N2 1.465(7) . ?
C18 C19 1.512(7) . ?
C20 N2 1.464(7) . ?
C20 C22 1.539(9) . ?
C20 C21 1.543(9) . ?
C24 C29 1.388(7) . ?
C24 C25 1.401(7) . ?
C25 C26 1.370(8) . ?
C26 C27 1.381(8) . ?
C27 C28 1.372(8) . ?
C28 C29 1.402(8) . ?
C30 C35 1.388(7) . ?
C30 C31 1.408(7) . ?
C31 C32 1.385(8) . ?
C32 C33 1.370(8) . ?
C33 C34 1.379(8) . ?
C34 C35 1.398(8) . ?
C36 C37 1.391(8) . ?
C36 C41 1.391(8) . ?
C37 C38 1.373(8) . ?
C38 C39 1.393(10) . ?
C39 C40 1.372(10) . ?
C40 C41 1.391(9) . ?
C42 C43 1.374(8) . ?
C42 C47 1.391(8) . ?
C43 C44 1.391(8) . ?
C44 C45 1.385(10) . ?
C45 C46 1.350(9) . ?
C46 C47 1.388(8) . ?
C49 C50 1.376(7) . ?
C49 C54 1.404(8) . ?
C50 C51 1.410(8) . ?
C51 C52 1.387(9) . ?
C52 C53 1.370(8) . ?
C53 C54 1.380(8) . ?
C55 C60 1.372(8) . ?
C55 C56 1.395(8) . ?
C56 C57 1.400(8) . ?
C57 C58 1.356(9) . ?
C58 C59 1.381(9) . ?
C59 C60 1.394(8) . ?
C61 C66 1.386(7) . ?
C61 C62 1.398(8) . ?
C62 C63 1.404(8) . ?
C63 C64 1.352(9) . ?
C64 C65 1.361(9) . ?
C65 C66 1.389(8) . ?
C67 C72 1.362(8) . ?
C67 C68 1.405(8) . ?
C68 C69 1.397(9) . ?
C69 C70 1.353(10) . ?
C70 C71 1.382(10) . ?
C71 C72 1.380(8) . ?
O9 C76 1.349(14) . ?
O9 C73 1.479(15) . ?
C73 C74 1.619(18) . ?
C74 C75 1.394(9) . ?
C75 C76 1.537(18) . ?
O10 C77 1.429(9) . ?
O10 C80 1.460(11) . ?
C77 C78 1.464(13) . ?
C78 C79 1.453(16) . ?
C79 C80 1.418(16) . ?
O11 C81 1.457(16) . ?
O11 C84 1.514(13) . ?
C81 C82 1.420(17) . ?
C82 C83 1.452(14) . ?
C83 C84 1.434(14) . ?
O12 C88 1.258(17) . ?
O12 C85 1.447(15) . ?
C85 C86 1.55(2) . ?
C86 C87 1.41(2) . ?
C87 C88 1.402(9) . ?
