#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:51:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179427 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/24/4332470.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332470
loop_
_publ_author_name
'Kalyvas, Harris'
'Coucouvanis, Dimitri'
_publ_section_title
;
 Synthesis and Reactivity of a New Octanuclear Iron−Sulfur Nitrosyl
 Cluster
;
_journal_issue                   21
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8462
_journal_page_last               8464
_journal_paper_doi               10.1021/ic060417r
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C76 H70 Fe8 N10 O9 P4 S6'
_chemical_formula_weight         2030.46
_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                117.4000(10)
_cell_angle_beta                 97.671(2)
_cell_angle_gamma                96.071(2)
_cell_formula_units_Z            1
_cell_length_a                   10.8007(11)
_cell_length_b                   14.6681(15)
_cell_length_c                   14.9851(15)
_cell_measurement_temperature    123(2)
_cell_volume                     2050.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27863
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    1.666
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_refine_diff_density_max         1.632
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         10045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0459P)²+2.4585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                8738
_reflns_number_total             10045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060417rsup1.cif
_cod_data_source_block           pm1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332470
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
Fe3 Fe 0.50466(3) 0.40678(2) 0.58751(2) 0.01807(7) Uani 1 1 d .
Fe2 Fe 0.67064(3) 0.57735(2) 0.63818(2) 0.01890(7) Uani 1 1 d .
Fe1 Fe 0.47995(3) 0.66836(2) 0.60821(2) 0.01687(7) Uani 1 1 d .
S1 S 0.48394(5) 0.57274(4) 0.69086(4) 0.01973(10) Uani 1 1 d .
S2 S 0.68316(5) 0.41290(4) 0.52879(4) 0.02195(11) Uani 1 1 d .
Fe4 Fe 0.68676(3) 0.50258(2) 0.44133(2) 0.01796(7) Uani 1 1 d .
S3 S 0.33848(5) 0.33354(4) 0.45141(4) 0.01910(10) Uani 1 1 d .
P2 P 0.14922(5) 0.84851(4) 0.16512(4) 0.01811(11) Uani 1 1 d .
P1 P -0.08831(5) 0.93157(4) 0.20856(4) 0.01826(11) Uani 1 1 d .
O4 O 0.91952(18) 0.49330(16) 0.36987(16) 0.0438(5) Uani 1 1 d .
N4 N 0.82329(18) 0.49985(15) 0.39939(15) 0.0258(4) Uani 1 1 d .
N1 N 0.46243(18) 0.79062(14) 0.68531(14) 0.0221(4) Uani 1 1 d .
O1 O 0.4484(2) 0.87575(13) 0.73994(13) 0.0370(4) Uani 1 1 d .
N10 N 0.04206(17) 0.91566(15) 0.17187(15) 0.0235(4) Uani 1 1 d .
C4 C 0.28860(19) 0.92642(16) 0.26271(16) 0.0192(4) Uani 1 1 d .
O3 O 0.5390(2) 0.28676(17) 0.69065(18) 0.0455(5) Uani 1 1 d .
N3 N 0.51954(18) 0.33728(15) 0.64957(15) 0.0255(4) Uani 1 1 d .
C5 C 0.1033(2) 0.73400(16) 0.17729(17) 0.0219(4) Uani 1 1 d .
O2 O 0.8859(2) 0.65918(17) 0.80447(16) 0.0486(5) Uani 1 1 d .
N2 N 0.79630(19) 0.62696(16) 0.73609(16) 0.0288(4) Uani 1 1 d .
C3 C -0.2144(2) 0.90123(17) 0.10227(16) 0.0221(4) Uani 1 1 d .
C2 C -0.08014(19) 1.06657(16) 0.29987(16) 0.0197(4) Uani 1 1 d .
C1 C -0.13822(19) 0.85565(17) 0.26768(17) 0.0206(4) Uani 1 1 d .
C7 C 0.4029(2) 0.88905(17) 0.25961(17) 0.0216(4) Uani 1 1 d .
H7 H 0.4085 0.8244 0.2034 0.026 Uiso 1 1 calc R
C9 C 0.5008(2) 1.04256(18) 0.41983(18) 0.0270(5) Uani 1 1 d .
H9 H 0.5734 1.0824 0.4732 0.032 Uiso 1 1 calc R
C23 C 0.0037(2) 1.14462(18) 0.29763(19) 0.0257(4) Uani 1 1 d .
H23 H 0.0617 1.1262 0.2525 0.031 Uiso 1 1 calc R
C16 C 0.1603(2) 0.72207(19) 0.2593(2) 0.0311(5) Uani 1 1 d .
H16 H 0.2282 0.7746 0.3102 0.037 Uiso 1 1 calc R
C19 C -0.1642(2) 1.09450(17) 0.36683(18) 0.0246(4) Uani 1 1 d .
H19 H -0.2207 1.0417 0.3691 0.030 Uiso 1 1 calc R
C12 C 0.19160(19) 0.80444(17) 0.04144(16) 0.0217(4) Uani 1 1 d .
C24 C -0.3343(2) 0.9225(2) 0.12102(18) 0.0280(5) Uani 1 1 d .
H24 H -0.3481 0.9528 0.1893 0.034 Uiso 1 1 calc R
C8 C 0.5080(2) 0.94681(18) 0.33889(18) 0.0257(4) Uani 1 1 d .
H8 H 0.5850 0.9208 0.3378 0.031 Uiso 1 1 calc R
C20 C -0.1658(2) 1.19909(18) 0.4301(2) 0.0298(5) Uani 1 1 d .
H20 H -0.2237 1.2179 0.4753 0.036 Uiso 1 1 calc R
C11 C 0.2816(2) 1.02210(17) 0.34474(17) 0.0246(4) Uani 1 1 d .
H11 H 0.2041 1.0476 0.3472 0.030 Uiso 1 1 calc R
C21 C -0.0827(2) 1.27638(18) 0.4273(2) 0.0324(5) Uani 1 1 d .
H21 H -0.0839 1.3480 0.4705 0.039 Uiso 1 1 calc R
C10 C 0.3883(2) 1.08032(18) 0.42315(18) 0.0279(5) Uani 1 1 d .
H10 H 0.3838 1.1458 0.4788 0.033 Uiso 1 1 calc R
C13 C 0.2367(2) 0.71100(19) -0.0059(2) 0.0314(5) Uani 1 1 d .
H13 H 0.2459 0.6695 0.0272 0.038 Uiso 1 1 calc R
C14 C 0.1819(2) 0.8657(2) -0.00658(19) 0.0294(5) Uani 1 1 d .
H14 H 0.1534 0.9302 0.0258 0.035 Uiso 1 1 calc R
C18 C -0.0743(2) 0.8822(2) 0.36627(19) 0.0296(5) Uani 1 1 d .
H18 H -0.0083 0.9422 0.4027 0.036 Uiso 1 1 calc R
C25 C -0.1934(2) 0.8578(2) 0.00243(18) 0.0295(5) Uani 1 1 d .
H25 H -0.1121 0.8432 -0.0107 0.035 Uiso 1 1 calc R
C15 C 0.0030(2) 0.6567(2) 0.1039(2) 0.0334(5) Uani 1 1 d .
H15 H -0.0365 0.6638 0.0474 0.040 Uiso 1 1 calc R
C17 C -0.2338(2) 0.7672(2) 0.21494(19) 0.0323(5) Uani 1 1 d .
H17 H -0.2786 0.7486 0.1482 0.039 Uiso 1 1 calc R
C22 C 0.0018(2) 1.24925(19) 0.3616(2) 0.0314(5) Uani 1 1 d .
H22 H 0.0588 1.3024 0.3603 0.038 Uiso 1 1 calc R
C26 C 0.0182(3) 0.5578(2) 0.1940(2) 0.0372(6) Uani 1 1 d .
H26 H -0.0111 0.4976 0.1997 0.045 Uiso 1 1 calc R
C27 C -0.4329(2) 0.8993(2) 0.0401(2) 0.0335(5) Uani 1 1 d .
H27 H -0.5146 0.9132 0.0526 0.040 Uiso 1 1 calc R
C28 C -0.4117(3) 0.8557(2) -0.0591(2) 0.0367(6) Uani 1 1 d .
H28 H -0.4794 0.8393 -0.1147 0.044 Uiso 1 1 calc R
C29 C 0.2564(2) 0.7395(2) -0.14955(19) 0.0383(6) Uani 1 1 d .
H29 H 0.2776 0.7172 -0.2150 0.046 Uiso 1 1 calc R
C30 C -0.2929(3) 0.8361(2) -0.07775(19) 0.0370(6) Uani 1 1 d .
H30 H -0.2791 0.8075 -0.1460 0.044 Uiso 1 1 calc R
C31 C -0.0390(3) 0.5696(2) 0.1131(2) 0.0394(6) Uani 1 1 d .
H31 H -0.1079 0.5175 0.0632 0.047 Uiso 1 1 calc R
C32 C -0.1066(3) 0.8214(2) 0.4113(2) 0.0385(6) Uani 1 1 d .
H32 H -0.0641 0.8408 0.4789 0.046 Uiso 1 1 calc R
C33 C -0.2004(3) 0.7329(2) 0.3580(2) 0.0402(6) Uani 1 1 d .
H33 H -0.2214 0.6908 0.3886 0.048 Uiso 1 1 calc R
C34 C 0.1180(3) 0.6333(2) 0.2668(2) 0.0416(6) Uani 1 1 d .
H34 H 0.1580 0.6247 0.3222 0.050 Uiso 1 1 calc R
C35 C 0.2140(2) 0.8325(2) -0.1022(2) 0.0367(6) Uani 1 1 d .
H35 H 0.2067 0.8742 -0.1352 0.044 Uiso 1 1 calc R
C36 C -0.2638(3) 0.7053(2) 0.2606(2) 0.0425(7) Uani 1 1 d .
H36 H -0.3281 0.6441 0.2241 0.051 Uiso 1 1 calc R
C37 C 0.2682(3) 0.6790(2) -0.1020(2) 0.0396(6) Uani 1 1 d .
H37 H 0.2978 0.6151 -0.1346 0.048 Uiso 1 1 calc R
C40 C 0.5676(7) 0.5497(5) 0.9334(4) 0.103(2) Uani 1 1 d .
H40A H 0.5065 0.5233 0.8675 0.124 Uiso 1 1 calc R
H40B H 0.5715 0.6262 0.9714 0.124 Uiso 1 1 calc R
C39 C 0.6733(7) 0.5374(6) 0.9115(4) 0.118(2) Uani 1 1 d .
H39A H 0.7367 0.5588 0.9742 0.178 Uiso 1 1 calc R
H39B H 0.6970 0.5802 0.8797 0.178 Uiso 1 1 calc R
H39C H 0.6698 0.4636 0.8633 0.178 Uiso 1 1 calc R
O9 O 0.5000 0.5000 1.0000 0.176(4) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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
N3 Fe3 S2 106.57(7) . .
N3 Fe3 S1 112.77(7) . .
S2 Fe3 S1 108.15(2) . .
N3 Fe3 S3 113.25(7) . .
S2 Fe3 S3 107.99(2) . .
S1 Fe3 S3 107.90(2) . .
N3 Fe3 Fe2 122.24(7) . .
S2 Fe3 Fe2 53.860(17) . .
S1 Fe3 Fe2 54.380(17) . .
S3 Fe3 Fe2 124.375(18) . .
N3 Fe3 Fe1 122.78(7) . 2_666
S2 Fe3 Fe1 54.096(17) . 2_666
S1 Fe3 Fe1 124.320(18) . 2_666
S3 Fe3 Fe1 53.979(16) . 2_666
Fe2 Fe3 Fe1 90.608(13) . 2_666
N3 Fe3 Fe4 129.60(7) . 2_666
S2 Fe3 Fe4 123.83(2) . 2_666
S1 Fe3 Fe4 53.959(17) . 2_666
S3 Fe3 Fe4 53.996(16) . 2_666
Fe2 Fe3 Fe4 90.543(15) . 2_666
Fe1 Fe3 Fe4 90.248(13) 2_666 2_666
N2 Fe2 S2 108.56(7) . .
N2 Fe2 S3 113.36(7) . 2_666
S2 Fe2 S3 107.34(2) . 2_666
N2 Fe2 S1 112.14(8) . .
S2 Fe2 S1 107.75(2) . .
S3 Fe2 S1 107.45(2) 2_666 .
N2 Fe2 Fe3 123.44(7) . .
S2 Fe2 Fe3 53.666(17) . .
S3 Fe2 Fe3 123.142(19) 2_666 .
S1 Fe2 Fe3 54.174(16) . .
N2 Fe2 Fe1 128.56(7) . .
S2 Fe2 Fe1 122.87(2) . .
S3 Fe2 Fe1 53.771(15) 2_666 .
S1 Fe2 Fe1 53.743(16) . .
Fe3 Fe2 Fe1 89.720(15) . .
N2 Fe2 Fe4 124.27(7) . .
S2 Fe2 Fe4 53.537(16) . .
S3 Fe2 Fe4 53.905(16) 2_666 .
S1 Fe2 Fe4 123.520(19) . .
Fe3 Fe2 Fe4 89.658(13) . .
Fe1 Fe2 Fe4 89.810(13) . .
N1 Fe1 S2 110.42(7) . 2_666
N1 Fe1 S1 111.38(6) . .
S2 Fe1 S1 107.68(2) 2_666 .
N1 Fe1 S3 111.68(7) . 2_666
S2 Fe1 S3 107.55(2) 2_666 2_666
S1 Fe1 S3 107.95(2) . 2_666
N1 Fe1 Fe3 124.89(6) . 2_666
S2 Fe1 Fe3 53.409(17) 2_666 2_666
S1 Fe1 Fe3 123.712(19) . 2_666
S3 Fe1 Fe3 54.223(16) 2_666 2_666
N1 Fe1 Fe4 124.43(7) . 2_666
S2 Fe1 Fe4 53.662(16) 2_666 2_666
S1 Fe1 Fe4 54.116(17) . 2_666
S3 Fe1 Fe4 123.879(18) 2_666 2_666
Fe3 Fe1 Fe4 89.787(13) 2_666 2_666
N1 Fe1 Fe2 126.34(7) . .
S2 Fe1 Fe2 123.234(19) 2_666 .
S1 Fe1 Fe2 54.041(16) . .
S3 Fe1 Fe2 53.973(16) 2_666 .
Fe3 Fe1 Fe2 90.143(13) 2_666 .
Fe4 Fe1 Fe2 90.230(15) 2_666 .
Fe1 S1 Fe3 111.96(2) . .
Fe1 S1 Fe4 71.945(19) . 2_666
Fe3 S1 Fe4 72.163(19) . 2_666
Fe1 S1 Fe2 72.216(18) . .
Fe3 S1 Fe2 71.446(18) . .
Fe4 S1 Fe2 112.71(2) 2_666 .
Fe3 S2 Fe2 72.474(19) . .
Fe3 S2 Fe4 113.59(2) . .
Fe2 S2 Fe4 73.13(2) . .
Fe3 S2 Fe1 72.50(2) . 2_666
Fe2 S2 Fe1 113.89(2) . 2_666
Fe4 S2 Fe1 72.39(2) . 2_666
N4 Fe4 S2 109.26(7) . .
N4 Fe4 S1 111.43(7) . 2_666
S2 Fe4 S1 107.79(2) . 2_666
N4 Fe4 S3 113.24(7) . 2_666
S2 Fe4 S3 107.08(2) . 2_666
S1 Fe4 S3 107.80(2) 2_666 2_666
N4 Fe4 Fe1 123.38(7) . 2_666
S2 Fe4 Fe1 53.953(17) . 2_666
S1 Fe4 Fe1 53.939(16) 2_666 2_666
S3 Fe4 Fe1 123.352(19) 2_666 2_666
N4 Fe4 Fe3 128.15(7) . 2_666
S2 Fe4 Fe3 122.583(19) . 2_666
S1 Fe4 Fe3 53.878(16) 2_666 2_666
S3 Fe4 Fe3 53.977(16) 2_666 2_666
Fe1 Fe4 Fe3 89.504(15) 2_666 2_666
N4 Fe4 Fe2 124.73(7) . .
S2 Fe4 Fe2 53.336(17) . .
S1 Fe4 Fe2 123.774(19) 2_666 .
S3 Fe4 Fe2 53.845(16) 2_666 .
Fe1 Fe4 Fe2 89.947(12) 2_666 .
Fe3 Fe4 Fe2 89.799(13) 2_666 .
Fe1 S3 Fe2 72.256(18) 2_666 2_666
Fe1 S3 Fe3 71.798(19) 2_666 .
Fe2 S3 Fe3 112.48(2) 2_666 .
Fe1 S3 Fe4 112.77(2) 2_666 2_666
Fe2 S3 Fe4 72.25(2) 2_666 2_666
Fe3 S3 Fe4 72.028(19) . 2_666
N10 P2 C4 110.55(10) . .
N10 P2 C5 114.65(10) . .
C4 P2 C5 107.64(10) . .
N10 P2 C12 108.48(10) . .
C4 P2 C12 108.37(10) . .
C5 P2 C12 106.94(10) . .
N10 P1 C1 115.61(10) . .
N10 P1 C3 110.39(10) . .
C1 P1 C3 107.23(10) . .
N10 P1 C2 110.28(10) . .
C1 P1 C2 106.83(10) . .
C3 P1 C2 106.01(10) . .
O4 N4 Fe4 176.69(19) . .
O1 N1 Fe1 178.81(19) . .
P1 N10 P2 140.72(13) . .
C11 C4 C7 119.8(2) . .
C11 C4 P2 119.94(16) . .
C7 C4 P2 120.19(16) . .
O3 N3 Fe3 174.62(19) . .
C16 C5 C15 119.2(2) . .
C16 C5 P2 122.48(17) . .
C15 C5 P2 118.29(19) . .
O2 N2 Fe2 178.1(2) . .
C25 C3 C24 120.1(2) . .
C25 C3 P1 120.75(17) . .
C24 C3 P1 119.12(17) . .
C19 C2 C23 119.6(2) . .
C19 C2 P1 120.48(16) . .
C23 C2 P1 119.66(17) . .
C17 C1 C18 119.2(2) . .
C17 C1 P1 121.29(18) . .
C18 C1 P1 119.37(17) . .
C8 C7 C4 119.8(2) . .
C10 C9 C8 120.4(2) . .
C22 C23 C2 119.8(2) . .
C5 C16 C34 120.1(2) . .
C20 C19 C2 120.2(2) . .
C14 C12 C13 119.5(2) . .
C14 C12 P2 119.26(17) . .
C13 C12 P2 121.21(18) . .
C27 C24 C3 120.0(2) . .
C7 C8 C9 120.1(2) . .
C19 C20 C21 119.9(2) . .
C10 C11 C4 120.0(2) . .
C22 C21 C20 120.2(2) . .
C9 C10 C11 119.9(2) . .
C37 C13 C12 119.7(2) . .
C12 C14 C35 119.8(2) . .
C32 C18 C1 120.4(2) . .
C30 C25 C3 119.1(2) . .
C31 C15 C5 120.0(3) . .
C1 C17 C36 119.8(2) . .
C21 C22 C23 120.3(2) . .
C31 C26 C34 120.0(2) . .
C28 C27 C24 119.7(2) . .
C30 C28 C27 120.5(2) . .
C37 C29 C35 120.1(2) . .
C28 C30 C25 120.6(2) . .
C26 C31 C15 120.6(3) . .
C33 C32 C18 120.1(3) . .
C36 C33 C32 120.2(2) . .
C26 C34 C16 120.1(3) . .
C29 C35 C14 120.6(3) . .
C33 C36 C17 120.3(3) . .
C29 C37 C13 120.3(3) . .
C39 C40 O9 124.2(5) . .
C40 O9 C40 180.000(2) . 2_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe3 N3 1.6724(19) .
Fe3 S2 2.2334(6) .
Fe3 S1 2.2611(6) .
Fe3 S3 2.2657(6) .
Fe3 Fe2 2.6438(5) .
Fe3 Fe1 2.6529(5) 2_666
Fe3 Fe4 2.6646(5) 2_666
Fe2 N2 1.674(2) .
Fe2 S2 2.2390(6) .
Fe2 S3 2.2645(6) 2_666
Fe2 S1 2.2670(6) .
Fe2 Fe1 2.6668(4) .
Fe2 Fe4 2.6711(5) .
Fe1 N1 1.6762(18) .
Fe1 S2 2.2532(6) 2_666
Fe1 S1 2.2584(6) .
Fe1 S3 2.2587(6) 2_666
Fe1 Fe3 2.6529(5) 2_666
Fe1 Fe4 2.6561(5) 2_666
S1 Fe4 2.2634(6) 2_666
S2 Fe4 2.2448(6) .
S2 Fe1 2.2532(6) 2_666
Fe4 N4 1.6757(19) .
Fe4 S1 2.2634(6) 2_666
Fe4 S3 2.2662(6) 2_666
Fe4 Fe1 2.6561(5) 2_666
Fe4 Fe3 2.6646(5) 2_666
S3 Fe1 2.2587(6) 2_666
S3 Fe2 2.2645(6) 2_666
S3 Fe4 2.2662(6) 2_666
P2 N10 1.5812(19) .
P2 C4 1.795(2) .
P2 C5 1.797(2) .
P2 C12 1.802(2) .
P1 N10 1.5804(18) .
P1 C1 1.796(2) .
P1 C3 1.797(2) .
P1 C2 1.800(2) .
O4 N4 1.179(3) .
N1 O1 1.177(2) .
C4 C11 1.395(3) .
C4 C7 1.400(3) .
O3 N3 1.179(3) .
C5 C16 1.393(3) .
C5 C15 1.394(3) .
O2 N2 1.184(3) .
C3 C25 1.393(3) .
C3 C24 1.398(3) .
C2 C19 1.394(3) .
C2 C23 1.398(3) .
C1 C17 1.389(3) .
C1 C18 1.397(3) .
C7 C8 1.388(3) .
C9 C10 1.385(3) .
C9 C8 1.389(3) .
C23 C22 1.390(3) .
C16 C34 1.393(3) .
C19 C20 1.387(3) .
C12 C14 1.390(3) .
C12 C13 1.399(3) .
C24 C27 1.385(3) .
C20 C21 1.390(3) .
C11 C10 1.395(3) .
C21 C22 1.385(4) .
C13 C37 1.397(3) .
C14 C35 1.392(3) .
C18 C32 1.386(3) .
C25 C30 1.390(3) .
C15 C31 1.384(4) .
C17 C36 1.401(4) .
C26 C31 1.378(4) .
C26 C34 1.378(4) .
C27 C28 1.385(4) .
C28 C30 1.381(4) .
C29 C37 1.377(4) .
C29 C35 1.379(4) .
C32 C33 1.379(4) .
C33 C36 1.376(4) .
C40 C39 1.238(9) .
C40 O9 1.676(7) .
O9 C40 1.676(7) 2_667
