#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:36:34 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179022 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/20/4122081.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_4122081
loop_
_publ_author_name
'Tsou, Chih-Chin'
'Chiu, Wei-Chun'
'Ke, Chun-Hung'
'Tsai, Jia-Chun'
'Wang, Yun-Ming'
'Chiang, Ming-Hsi'
'Liaw, Wen-Feng'
_publ_section_title
;
 Iron(III) Bound by Hydrosulfide Anion Ligands: NO-Promoted Stabilization
 of the [Fe(III)-SH] Motif.
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9424
_journal_page_last               9433
_journal_paper_doi               10.1021/ja503683y
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C72 H62 Fe2 N4 O2 P4 S4'
_chemical_formula_weight         1379.07
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 103.0240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.6622(6)
_cell_length_b                   13.1205(4)
_cell_length_c                   23.8440(7)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3908
_cell_measurement_theta_min      2.4769
_cell_volume                     6602.6(3)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            47933
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.433
_diffrn_reflns_theta_min         1.148
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  0.8248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Lump
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         13492
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0464P)²+3.3532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0928
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10905
_reflns_number_total             13492
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja503683y_si_001.cif
_cod_data_source_block           complex_4
_cod_depositor_comments
;Adding full bibliography for 4122079--4122082.cif.

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_database_code               4122081
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.95212(2) 0.03137(2) 0.95746(2) 0.03317(9) Uani 1 1 d . . . . .
Fe2 Fe 0.55266(2) 0.05546(2) 0.02357(2) 0.03828(9) Uani 1 1 d . . . . .
S1 S 1.03972(3) 0.11520(5) 0.99564(3) 0.04180(14) Uani 1 1 d . . . . .
S4 S 0.53699(3) -0.04557(4) -0.05315(3) 0.04836(17) Uani 1 1 d . . . . .
S2 S 0.86975(10) 0.13820(17) 0.96653(9) 0.0376(8) Uani 0.517(8) 1 d D U P A 1
H2 H 0.8833 0.1551 1.0232 0.050 Uiso 0.5172 1 d . U P A 1
N4 N 0.9474(3) 0.0149(4) 0.8865(3) 0.0469(13) Uani 0.517(8) 1 d D U P A 1
O2 O 0.9455(4) -0.0130(6) 0.8396(3) 0.0701(19) Uani 0.517(8) 1 d D U P A 1
S3 S 0.93205(15) -0.00924(17) 0.86020(11) 0.0504(9) Uani 0.483(8) 1 d D U P A 2
H3 H 0.8780 -0.0637 0.8482 0.050 Uiso 0.4828 1 d . U P A 2
N3 N 0.8865(3) 0.0945(6) 0.9658(3) 0.0494(16) Uani 0.483(8) 1 d D U P A 2
O1 O 0.8490(4) 0.1546(6) 0.9711(4) 0.076(3) Uani 0.483(8) 1 d D U P A 2
S5 S 0.6276(4) 0.0056(8) 0.0905(4) 0.0424(16) Uani 0.334(7) 1 d D U P B 1
H5 H 0.6802 0.0229 0.0771 0.050 Uiso 0.3338 1 d . U P B 1
N6 N 0.5643(4) 0.1744(7) 0.0018(3) 0.0416(19) Uani 0.334(7) 1 d D U P B 1
O4 O 0.5841(5) 0.2629(7) -0.0051(5) 0.062(3) Uani 0.334(7) 1 d D U P B 1
S6 S 0.57959(6) 0.22216(13) 0.00564(5) 0.0347(6) Uani 0.666(7) 1 d D U P B 2
H6 H 0.6397 0.2194 0.0265 0.050 Uiso 0.6662 1 d . U P B 2
N5 N 0.6175(7) 0.0166(12) 0.0780(6) 0.040(2) Uani 0.666(7) 1 d D U P B 2
O3 O 0.65274(19) -0.0110(3) 0.1232(2) 0.0623(10) Uani 0.666(7) 1 d D U P B 2
P1 P 0.21817(2) 0.00563(3) 0.64803(2) 0.02004(10) Uani 1 1 d . . . . .
P2 P 0.12607(2) 0.00578(4) 0.72197(2) 0.02025(10) Uani 1 1 d . . . . .
P3 P 0.87339(2) 0.58037(4) 0.79468(2) 0.01977(10) Uani 1 1 d . . . . .
P4 P 0.79121(2) 0.61061(4) 0.87832(2) 0.02029(10) Uani 1 1 d . . . . .
N1 N 0.18725(7) 0.03636(12) 0.69974(7) 0.0244(3) Uani 1 1 d . . . . .
N2 N 0.82321(7) 0.62895(12) 0.82585(7) 0.0234(3) Uani 1 1 d . . . . .
C1 C 0.28984(9) -0.06639(14) 0.67499(8) 0.0248(4) Uani 1 1 d . . . . .
C2 C 0.31437(10) -0.07007(15) 0.73422(9) 0.0321(5) Uani 1 1 d . . . . .
H2A H 0.2922 -0.0382 0.7596 0.039 Uiso 1 1 calc R U . . .
C3 C 0.37097(11) -0.12012(18) 0.75613(11) 0.0425(6) Uani 1 1 d . . . . .
H3A H 0.3879 -0.1216 0.7965 0.051 Uiso 1 1 calc R U . . .
C4 C 0.40276(11) -0.16766(18) 0.71953(11) 0.0435(6) Uani 1 1 d . . . . .
H4 H 0.4413 -0.2026 0.7348 0.052 Uiso 1 1 calc R U . . .
C5 C 0.37883(10) -0.16476(18) 0.66072(11) 0.0413(6) Uani 1 1 d . . . . .
H5A H 0.4010 -0.1976 0.6357 0.050 Uiso 1 1 calc R U . . .
C6 C 0.32248(10) -0.11403(16) 0.63804(10) 0.0330(5) Uani 1 1 d . . . . .
H6A H 0.3062 -0.1118 0.5976 0.040 Uiso 1 1 calc R U . . .
C7 C 0.23920(8) 0.12121(14) 0.61603(8) 0.0219(4) Uani 1 1 d . . . . .
C8 C 0.25761(9) 0.11861(15) 0.56376(8) 0.0256(4) Uani 1 1 d . . . . .
H8 H 0.2616 0.0551 0.5458 0.031 Uiso 1 1 calc R U . . .
C9 C 0.27007(9) 0.20823(16) 0.53800(9) 0.0294(4) Uani 1 1 d . . . . .
H9 H 0.2822 0.2063 0.5021 0.035 Uiso 1 1 calc R U . . .
C10 C 0.26486(9) 0.30092(15) 0.56435(9) 0.0301(5) Uani 1 1 d . . . . .
H10 H 0.2727 0.3625 0.5462 0.036 Uiso 1 1 calc R U . . .
C11 C 0.24828(9) 0.30390(15) 0.61678(9) 0.0308(5) Uani 1 1 d . . . . .
H11 H 0.2460 0.3675 0.6352 0.037 Uiso 1 1 calc R U . . .
C12 C 0.23492(9) 0.21447(14) 0.64284(8) 0.0254(4) Uani 1 1 d . . . . .
H12 H 0.2229 0.2169 0.6788 0.030 Uiso 1 1 calc R U . . .
C13 C 0.16857(8) -0.06617(14) 0.59116(8) 0.0233(4) Uani 1 1 d . . . . .
C14 C 0.16855(10) -0.17280(15) 0.59321(9) 0.0289(4) Uani 1 1 d . . . . .
H14 H 0.1982 -0.2076 0.6224 0.035 Uiso 1 1 calc R U . . .
C15 C 0.12543(11) -0.22743(17) 0.55274(10) 0.0365(5) Uani 1 1 d . . . . .
H15 H 0.1252 -0.2998 0.5545 0.044 Uiso 1 1 calc R U . . .
C16 C 0.08288(11) -0.17779(19) 0.50987(10) 0.0399(5) Uani 1 1 d . . . . .
H16 H 0.0538 -0.2160 0.4820 0.048 Uiso 1 1 calc R U . . .
C17 C 0.08234(10) -0.07168(19) 0.50725(10) 0.0393(5) Uani 1 1 d . . . . .
H17 H 0.0529 -0.0377 0.4776 0.047 Uiso 1 1 calc R U . . .
C18 C 0.12490(9) -0.01542(16) 0.54812(9) 0.0298(4) Uani 1 1 d . . . . .
H18 H 0.1243 0.0569 0.5468 0.036 Uiso 1 1 calc R U . . .
C19 C 0.06054(9) 0.08932(14) 0.69384(8) 0.0233(4) Uani 1 1 d . . . . .
C20 C 0.06652(9) 0.16427(15) 0.65462(8) 0.0284(4) Uani 1 1 d . . . . .
H20 H 0.1046 0.1698 0.6414 0.034 Uiso 1 1 calc R U . . .
C21 C 0.01707(11) 0.23135(17) 0.63455(9) 0.0359(5) Uani 1 1 d . . . . .
H21 H 0.0217 0.2835 0.6081 0.043 Uiso 1 1 calc R U . . .
C22 C -0.03862(10) 0.22287(17) 0.65269(10) 0.0382(5) Uani 1 1 d . . . . .
H22 H -0.0723 0.2693 0.6390 0.046 Uiso 1 1 calc R U . . .
C23 C -0.04554(10) 0.14647(18) 0.69095(11) 0.0418(6) Uani 1 1 d . . . . .
H23 H -0.0844 0.1395 0.7027 0.050 Uiso 1 1 calc R U . . .
C24 C 0.00382(10) 0.08043(16) 0.71213(10) 0.0352(5) Uani 1 1 d . . . . .
H24 H -0.0007 0.0291 0.7390 0.042 Uiso 1 1 calc R U . . .
C25 C 0.14458(9) 0.02018(14) 0.79884(8) 0.0230(4) Uani 1 1 d . . . . .
C26 C 0.10466(10) -0.02160(16) 0.83122(9) 0.0307(4) Uani 1 1 d . . . . .
H26 H 0.0705 -0.0644 0.8134 0.037 Uiso 1 1 calc R U . . .
C27 C 0.11501(11) -0.00048(18) 0.88944(9) 0.0363(5) Uani 1 1 d . . . . .
H27 H 0.0871 -0.0273 0.9113 0.044 Uiso 1 1 calc R U . . .
C28 C 0.16577(11) 0.05949(17) 0.91594(9) 0.0345(5) Uani 1 1 d . . . . .
H28 H 0.1724 0.0744 0.9558 0.041 Uiso 1 1 calc R U . . .
C29 C 0.20671(11) 0.09764(17) 0.88442(9) 0.0356(5) Uani 1 1 d . . . . .
H29 H 0.2424 0.1366 0.9030 0.043 Uiso 1 1 calc R U . . .
C30 C 0.19587(9) 0.07923(15) 0.82569(9) 0.0285(4) Uani 1 1 d . . . . .
H30 H 0.2235 0.1070 0.8039 0.034 Uiso 1 1 calc R U . . .
C31 C 0.09902(9) -0.12253(14) 0.70468(8) 0.0246(4) Uani 1 1 d . . . . .
C32 C 0.04528(10) -0.14287(16) 0.66185(9) 0.0319(5) Uani 1 1 d . . . . .
H32 H 0.0197 -0.0884 0.6433 0.038 Uiso 1 1 calc R U . . .
C33 C 0.02910(11) -0.24353(18) 0.64620(11) 0.0432(6) Uani 1 1 d . . . . .
H33 H -0.0078 -0.2577 0.6172 0.052 Uiso 1 1 calc R U . . .
C34 C 0.06640(13) -0.32229(18) 0.67270(11) 0.0460(6) Uani 1 1 d . . . . .
H34 H 0.0550 -0.3907 0.6622 0.055 Uiso 1 1 calc R U . . .
C35 C 0.12017(13) -0.30247(17) 0.71442(11) 0.0453(6) Uani 1 1 d . . . . .
H35 H 0.1462 -0.3573 0.7319 0.054 Uiso 1 1 calc R U . . .
C36 C 0.13669(11) -0.20304(16) 0.73115(9) 0.0348(5) Uani 1 1 d . . . . .
H36 H 0.1735 -0.1898 0.7605 0.042 Uiso 1 1 calc R U . . .
C37 C 0.87708(9) 0.44329(14) 0.79526(8) 0.0237(4) Uani 1 1 d . . . . .
C38 C 0.84041(9) 0.38715(15) 0.75052(9) 0.0277(4) Uani 1 1 d . . . . .
H38 H 0.8156 0.4210 0.7179 0.033 Uiso 1 1 calc R U . . .
C39 C 0.83999(10) 0.28171(16) 0.75355(10) 0.0359(5) Uani 1 1 d . . . . .
H39 H 0.8148 0.2434 0.7229 0.043 Uiso 1 1 calc R U . . .
C40 C 0.87593(11) 0.23199(17) 0.80078(10) 0.0407(5) Uani 1 1 d . . . . .
H40 H 0.8752 0.1597 0.8027 0.049 Uiso 1 1 calc R U . . .
C41 C 0.91288(11) 0.28701(17) 0.84531(10) 0.0384(5) Uani 1 1 d . . . . .
H41 H 0.9376 0.2526 0.8778 0.046 Uiso 1 1 calc R U . . .
C42 C 0.91391(10) 0.39236(15) 0.84266(9) 0.0302(4) Uani 1 1 d . . . . .
H42 H 0.9397 0.4301 0.8731 0.036 Uiso 1 1 calc R U . . .
C43 C 0.95240(8) 0.62486(14) 0.82460(8) 0.0235(4) Uani 1 1 d . . . . .
C44 C 1.00461(9) 0.57758(17) 0.81034(9) 0.0295(4) Uani 1 1 d . . . . .
H44 H 0.9987 0.5185 0.7867 0.035 Uiso 1 1 calc R U . . .
C45 C 1.06484(10) 0.61663(18) 0.83060(10) 0.0371(5) Uani 1 1 d . . . . .
H45 H 1.1003 0.5846 0.8208 0.045 Uiso 1 1 calc R U . . .
C46 C 1.07339(10) 0.70278(18) 0.86534(10) 0.0410(6) Uani 1 1 d . . . . .
H46 H 1.1146 0.7305 0.8786 0.049 Uiso 1 1 calc R U . . .
C47 C 1.02215(10) 0.74831(17) 0.88069(10) 0.0393(5) Uani 1 1 d . . . . .
H47 H 1.0284 0.8060 0.9054 0.047 Uiso 1 1 calc R U . . .
C48 C 0.96156(10) 0.71004(15) 0.86017(9) 0.0313(5) Uani 1 1 d . . . . .
H48 H 0.9263 0.7420 0.8704 0.038 Uiso 1 1 calc R U . . .
C49 C 0.85119(9) 0.61902(14) 0.72057(8) 0.0225(4) Uani 1 1 d . . . . .
C50 C 0.79384(9) 0.66848(15) 0.70039(9) 0.0283(4) Uani 1 1 d . . . . .
H50 H 0.7673 0.6839 0.7260 0.034 Uiso 1 1 calc R U . . .
C51 C 0.77520(10) 0.69554(16) 0.64266(9) 0.0354(5) Uani 1 1 d . . . . .
H51 H 0.7356 0.7284 0.6286 0.042 Uiso 1 1 calc R U . . .
C52 C 0.81421(11) 0.67463(16) 0.60593(9) 0.0349(5) Uani 1 1 d . . . . .
H52 H 0.8016 0.6940 0.5666 0.042 Uiso 1 1 calc R U . . .
C53 C 0.87147(11) 0.62583(16) 0.62542(9) 0.0322(5) Uani 1 1 d . . . . .
H53 H 0.8981 0.6120 0.5997 0.039 Uiso 1 1 calc R U . . .
C54 C 0.88997(10) 0.59706(16) 0.68261(9) 0.0290(4) Uani 1 1 d . . . . .
H54 H 0.9290 0.5624 0.6960 0.035 Uiso 1 1 calc R U . . .
C55 C 0.84430(9) 0.56289(15) 0.94208(8) 0.0234(4) Uani 1 1 d . . . . .
C56 C 0.85294(9) 0.45838(15) 0.95132(9) 0.0283(4) Uani 1 1 d . . . . .
H56 H 0.8268 0.4114 0.9264 0.034 Uiso 1 1 calc R U . . .
C57 C 0.89969(10) 0.42303(17) 0.99682(9) 0.0331(5) Uani 1 1 d . . . . .
H57 H 0.9056 0.3519 1.0032 0.040 Uiso 1 1 calc R U . . .
C58 C 0.93762(10) 0.49166(18) 1.03284(9) 0.0357(5) Uani 1 1 d . . . . .
H58 H 0.9697 0.4673 1.0639 0.043 Uiso 1 1 calc R U . . .
C59 C 0.92953(10) 0.59520(18) 1.02423(9) 0.0348(5) Uani 1 1 d . . . . .
H59 H 0.9559 0.6417 1.0493 0.042 Uiso 1 1 calc R U . . .
C60 C 0.88280(9) 0.63141(16) 0.97893(9) 0.0298(4) Uani 1 1 d . . . . .
H60 H 0.8770 0.7027 0.9730 0.036 Uiso 1 1 calc R U . . .
C61 C 0.76321(9) 0.73265(15) 0.89696(8) 0.0246(4) Uani 1 1 d . . . . .
C62 C 0.79042(10) 0.82080(16) 0.88080(10) 0.0333(5) Uani 1 1 d . . . . .
H62 H 0.8207 0.8163 0.8576 0.040 Uiso 1 1 calc R U . . .
C63 C 0.77325(11) 0.91512(17) 0.89858(10) 0.0402(5) Uani 1 1 d . . . . .
H63 H 0.7923 0.9753 0.8881 0.048 Uiso 1 1 calc R U . . .
C64 C 0.72852(11) 0.92187(17) 0.93143(10) 0.0408(6) Uani 1 1 d . . . . .
H64 H 0.7172 0.9867 0.9438 0.049 Uiso 1 1 calc R U . . .
C65 C 0.70032(12) 0.83531(19) 0.94634(11) 0.0455(6) Uani 1 1 d . . . . .
H65 H 0.6688 0.8404 0.9682 0.055 Uiso 1 1 calc R U . . .
C66 C 0.71784(11) 0.74042(17) 0.92941(10) 0.0379(5) Uani 1 1 d . . . . .
H66 H 0.6986 0.6806 0.9401 0.046 Uiso 1 1 calc R U . . .
C67 C 0.72520(8) 0.52396(14) 0.86001(8) 0.0232(4) Uani 1 1 d . . . . .
C68 C 0.69552(9) 0.48449(15) 0.90152(9) 0.0297(4) Uani 1 1 d . . . . .
H68 H 0.7110 0.5017 0.9409 0.036 Uiso 1 1 calc R U . . .
C69 C 0.64368(10) 0.42039(16) 0.88577(10) 0.0354(5) Uani 1 1 d . . . . .
H69 H 0.6234 0.3942 0.9141 0.043 Uiso 1 1 calc R U . . .
C70 C 0.62163(10) 0.39467(16) 0.82835(11) 0.0364(5) Uani 1 1 d . . . . .
H70 H 0.5862 0.3505 0.8175 0.044 Uiso 1 1 calc R U . . .
C71 C 0.65059(9) 0.43249(16) 0.78703(10) 0.0336(5) Uani 1 1 d . . . . .
H71 H 0.6352 0.4142 0.7478 0.040 Uiso 1 1 calc R U . . .
C72 C 0.70228(9) 0.49739(15) 0.80235(9) 0.0268(4) Uani 1 1 d . . . . .
H72 H 0.7220 0.5237 0.7736 0.032 Uiso 1 1 calc R U . . .
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
N4 Fe1 S1 109.3(2) . .
N3 Fe1 S1 112.0(2) . .
N4 Fe1 S1 112.08(19) . 3_757
N3 Fe1 S1 109.8(3) . 3_757
S1 Fe1 S1 105.17(2) . 3_757
N4 Fe1 S2 107.30(17) . .
S1 Fe1 S2 105.60(5) . .
S1 Fe1 S2 117.01(6) 3_757 .
N3 Fe1 S3 104.8(2) . .
S1 Fe1 S3 118.47(8) . .
S1 Fe1 S3 106.32(6) 3_757 .
N4 Fe1 Fe1 125.54(17) . 3_757
N3 Fe1 Fe1 125.9(2) . 3_757
S1 Fe1 Fe1 52.70(2) . 3_757
S1 Fe1 Fe1 52.47(2) 3_757 3_757
S2 Fe1 Fe1 126.54(5) . 3_757
S3 Fe1 Fe1 128.56(7) . 3_757
N6 Fe2 S5 112.2(4) . .
N6 Fe2 S4 110.9(3) . 3_655
N5 Fe2 S4 111.1(5) . 3_655
S5 Fe2 S4 108.8(3) . 3_655
N6 Fe2 S4 107.7(3) . .
N5 Fe2 S4 112.5(6) . .
S5 Fe2 S4 112.8(3) . .
S4 Fe2 S4 104.18(2) 3_655 .
N5 Fe2 S6 102.5(5) . .
S4 Fe2 S6 112.80(3) 3_655 .
S4 Fe2 S6 114.04(4) . .
N6 Fe2 Fe2 122.6(3) . 3_655
N5 Fe2 Fe2 127.2(5) . 3_655
S5 Fe2 Fe2 125.2(3) . 3_655
S4 Fe2 Fe2 52.227(19) 3_655 3_655
S4 Fe2 Fe2 51.957(19) . 3_655
S6 Fe2 Fe2 130.31(4) . 3_655
Fe1 S1 Fe1 74.83(2) . 3_757
Fe2 S4 Fe2 75.82(2) 3_655 .
Fe1 S2 H2 101.4 . .
O2 N4 Fe1 169.0(6) . .
Fe1 S3 H3 107.0 . .
O1 N3 Fe1 166.4(8) . .
Fe2 S5 H5 109.6 . .
O4 N6 Fe2 166.9(8) . .
Fe2 S6 H6 100.2 . .
O3 N5 Fe2 165.7(14) . .
N1 P1 C13 115.84(8) . .
N1 P1 C7 107.90(9) . .
C13 P1 C7 106.69(9) . .
N1 P1 C1 109.67(9) . .
C13 P1 C1 108.31(9) . .
C7 P1 C1 108.16(8) . .
N1 P2 C25 107.66(9) . .
N1 P2 C19 111.70(9) . .
C25 P2 C19 106.99(9) . .
N1 P2 C31 114.43(9) . .
C25 P2 C31 108.57(9) . .
C19 P2 C31 107.20(9) . .
N2 P3 C49 106.76(9) . .
N2 P3 C43 112.11(9) . .
C49 P3 C43 108.58(9) . .
N2 P3 C37 115.65(9) . .
C49 P3 C37 106.92(9) . .
C43 P3 C37 106.55(9) . .
N2 P4 C55 114.28(8) . .
N2 P4 C67 111.74(9) . .
C55 P4 C67 107.84(9) . .
N2 P4 C61 106.98(9) . .
C55 P4 C61 106.68(9) . .
C67 P4 C61 109.11(9) . .
P1 N1 P2 136.75(11) . .
P4 N2 P3 141.36(11) . .
C2 C1 C6 119.52(19) . .
C2 C1 P1 118.64(16) . .
C6 C1 P1 121.77(15) . .
C3 C2 C1 120.1(2) . .
C3 C2 H2A 119.9 . .
C1 C2 H2A 119.9 . .
C4 C3 C2 120.2(2) . .
C4 C3 H3A 119.9 . .
C2 C3 H3A 119.9 . .
C3 C4 C5 120.3(2) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C4 C5 C6 120.3(2) . .
C4 C5 H5A 119.9 . .
C6 C5 H5A 119.9 . .
C5 C6 C1 119.7(2) . .
C5 C6 H6A 120.2 . .
C1 C6 H6A 120.2 . .
C8 C7 C12 119.63(17) . .
C8 C7 P1 120.63(14) . .
C12 C7 P1 119.71(14) . .
C9 C8 C7 120.10(18) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C10 120.11(19) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
C11 C10 C9 120.10(18) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 C12 120.38(19) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C11 C12 C7 119.65(18) . .
C11 C12 H12 120.2 . .
C7 C12 H12 120.2 . .
C18 C13 C14 119.75(18) . .
C18 C13 P1 119.69(15) . .
C14 C13 P1 120.18(15) . .
C15 C14 C13 119.9(2) . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C16 C15 C14 120.5(2) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C15 C16 C17 120.2(2) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C18 C17 C16 120.0(2) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C13 119.5(2) . .
C17 C18 H18 120.2 . .
C13 C18 H18 120.2 . .
C20 C19 C24 119.53(18) . .
C20 C19 P2 119.94(15) . .
C24 C19 P2 120.52(15) . .
C19 C20 C21 120.15(19) . .
C19 C20 H20 119.9 . .
C21 C20 H20 119.9 . .
C22 C21 C20 120.3(2) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C21 C22 C23 119.9(2) . .
C21 C22 H22 120.1 . .
C23 C22 H22 120.1 . .
C24 C23 C22 120.3(2) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C23 C24 C19 119.7(2) . .
C23 C24 H24 120.1 . .
C19 C24 H24 120.1 . .
C30 C25 C26 119.74(18) . .
C30 C25 P2 120.08(15) . .
C26 C25 P2 120.00(15) . .
C27 C26 C25 119.75(19) . .
C27 C26 H26 120.1 . .
C25 C26 H26 120.1 . .
C26 C27 C28 120.3(2) . .
C26 C27 H27 119.8 . .
C28 C27 H27 119.8 . .
C29 C28 C27 120.0(2) . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C28 C29 C30 120.2(2) . .
C28 C29 H29 119.9 . .
C30 C29 H29 119.9 . .
C25 C30 C29 119.91(19) . .
C25 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C32 C31 C36 119.63(19) . .
C32 C31 P2 121.55(15) . .
C36 C31 P2 118.51(15) . .
C31 C32 C33 119.7(2) . .
C31 C32 H32 120.1 . .
C33 C32 H32 120.1 . .
C34 C33 C32 120.2(2) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C33 C34 C35 120.3(2) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
C34 C35 C36 120.5(2) . .
C34 C35 H35 119.8 . .
C36 C35 H35 119.8 . .
C35 C36 C31 119.7(2) . .
C35 C36 H36 120.2 . .
C31 C36 H36 120.2 . .
C38 C37 C42 119.40(18) . .
C38 C37 P3 120.47(14) . .
C42 C37 P3 120.01(15) . .
C39 C38 C37 119.92(19) . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C40 C39 C38 120.4(2) . .
C40 C39 H39 119.8 . .
C38 C39 H39 119.8 . .
C39 C40 C41 120.2(2) . .
C39 C40 H40 119.9 . .
C41 C40 H40 119.9 . .
C40 C41 C42 120.0(2) . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
C41 C42 C37 120.15(19) . .
C41 C42 H42 119.9 . .
C37 C42 H42 119.9 . .
C48 C43 C44 119.56(18) . .
C48 C43 P3 119.71(15) . .
C44 C43 P3 120.67(15) . .
C45 C44 C43 120.1(2) . .
C45 C44 H44 119.9 . .
C43 C44 H44 119.9 . .
C44 C45 C46 119.9(2) . .
C44 C45 H45 120.1 . .
C46 C45 H45 120.1 . .
C47 C46 C45 120.21(19) . .
C47 C46 H46 119.9 . .
C45 C46 H46 119.9 . .
C46 C47 C48 120.2(2) . .
C46 C47 H47 119.9 . .
C48 C47 H47 119.9 . .
C47 C48 C43 120.0(2) . .
C47 C48 H48 120.0 . .
C43 C48 H48 120.0 . .
C50 C49 C54 119.60(18) . .
C50 C49 P3 119.55(15) . .
C54 C49 P3 120.82(14) . .
C49 C50 C51 120.0(2) . .
C49 C50 H50 120.0 . .
C51 C50 H50 120.0 . .
C52 C51 C50 119.8(2) . .
C52 C51 H51 120.1 . .
C50 C51 H51 120.1 . .
C51 C52 C53 120.86(19) . .
C51 C52 H52 119.6 . .
C53 C52 H52 119.6 . .
C52 C53 C54 119.8(2) . .
C52 C53 H53 120.1 . .
C54 C53 H53 120.1 . .
C53 C54 C49 119.95(19) . .
C53 C54 H54 120.0 . .
C49 C54 H54 120.0 . .
C56 C55 C60 119.62(17) . .
C56 C55 P4 120.87(15) . .
C60 C55 P4 119.05(15) . .
C57 C56 C55 120.06(19) . .
C57 C56 H56 120.0 . .
C55 C56 H56 120.0 . .
C58 C57 C56 119.7(2) . .
C58 C57 H57 120.1 . .
C56 C57 H57 120.1 . .
C59 C58 C57 120.80(19) . .
C59 C58 H58 119.6 . .
C57 C58 H58 119.6 . .
C58 C59 C60 119.9(2) . .
C58 C59 H59 120.0 . .
C60 C59 H59 120.0 . .
C59 C60 C55 119.85(19) . .
C59 C60 H60 120.1 . .
C55 C60 H60 120.1 . .
C66 C61 C62 119.45(19) . .
C66 C61 P4 121.58(16) . .
C62 C61 P4 118.88(15) . .
C63 C62 C61 119.9(2) . .
C63 C62 H62 120.1 . .
C61 C62 H62 120.1 . .
C64 C63 C62 120.2(2) . .
C64 C63 H63 119.9 . .
C62 C63 H63 119.9 . .
C65 C64 C63 120.3(2) . .
C65 C64 H64 119.9 . .
C63 C64 H64 119.9 . .
C64 C65 C66 120.0(2) . .
C64 C65 H65 120.0 . .
C66 C65 H65 120.0 . .
C61 C66 C65 120.2(2) . .
C61 C66 H66 119.9 . .
C65 C66 H66 119.9 . .
C68 C67 C72 119.15(18) . .
C68 C67 P4 121.98(15) . .
C72 C67 P4 118.85(15) . .
C69 C68 C67 120.5(2) . .
C69 C68 H68 119.7 . .
C67 C68 H68 119.7 . .
C68 C69 C70 119.6(2) . .
C68 C69 H69 120.2 . .
C70 C69 H69 120.2 . .
C71 C70 C69 120.58(19) . .
C71 C70 H70 119.7 . .
C69 C70 H70 119.7 . .
C70 C71 C72 120.3(2) . .
C70 C71 H71 119.9 . .
C72 C71 H71 119.9 . .
C71 C72 C67 119.91(19) . .
C71 C72 H72 120.0 . .
C67 C72 H72 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N4 1.685(6) .
Fe1 N3 1.695(8) .
Fe1 S1 2.2047(7) .
Fe1 S1 2.2117(7) 3_757
Fe1 S2 2.317(2) .
Fe1 S3 2.323(3) .
Fe1 Fe1 2.6833(6) 3_757
Fe2 N6 1.682(10) .
Fe2 N5 1.759(9) .
Fe2 S5 2.107(7) .
Fe2 S4 2.2143(7) 3_655
Fe2 S4 2.2223(7) .
Fe2 S6 2.3280(18) .
Fe2 Fe2 2.7259(7) 3_655
S1 Fe1 2.2116(7) 3_757
S4 Fe2 2.2143(7) 3_655
S2 H2 1.3362 .
N4 O2 1.169(10) .
S3 H3 1.3462 .
N3 O1 1.160(11) .
S5 H5 1.2714 .
N6 O4 1.261(13) .
S6 H6 1.2853 .
N5 O3 1.227(7) .
P1 N1 1.5821(16) .
P1 C13 1.7954(19) .
P1 C7 1.8018(19) .
P1 C1 1.8075(19) .
P2 N1 1.5858(16) .
P2 C25 1.7958(19) .
P2 C19 1.7992(19) .
P2 C31 1.7997(19) .
P3 N2 1.5824(16) .
P3 C49 1.7968(19) .
P3 C43 1.7969(18) .
P3 C37 1.8003(19) .
P4 N2 1.5794(16) .
P4 C55 1.7993(19) .
P4 C67 1.8017(19) .
P4 C61 1.8031(19) .
C1 C2 1.393(3) .
C1 C6 1.395(3) .
C2 C3 1.385(3) .
C2 H2A 0.9500 .
C3 C4 1.377(4) .
C3 H3A 0.9500 .
C4 C5 1.382(4) .
C4 H4 0.9500 .
C5 C6 1.389(3) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 C8 1.392(3) .
C7 C12 1.393(3) .
C8 C9 1.381(3) .
C8 H8 0.9500 .
C9 C10 1.385(3) .
C9 H9 0.9500 .
C10 C11 1.377(3) .
C10 H10 0.9500 .
C11 C12 1.388(3) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C18 1.398(3) .
C13 C14 1.400(3) .
C14 C15 1.383(3) .
C14 H14 0.9500 .
C15 C16 1.376(3) .
C15 H15 0.9500 .
C16 C17 1.393(3) .
C16 H16 0.9500 .
C17 C18 1.393(3) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.383(3) .
C19 C24 1.398(3) .
C20 C21 1.386(3) .
C20 H20 0.9500 .
C21 C22 1.375(3) .
C21 H21 0.9500 .
C22 C23 1.386(3) .
C22 H22 0.9500 .
C23 C24 1.381(3) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C30 1.387(3) .
C25 C26 1.395(3) .
C26 C27 1.384(3) .
C26 H26 0.9500 .
C27 C28 1.384(3) .
C27 H27 0.9500 .
C28 C29 1.379(3) .
C28 H28 0.9500 .
C29 C30 1.388(3) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.390(3) .
C31 C36 1.396(3) .
C32 C33 1.396(3) .
C32 H32 0.9500 .
C33 C34 1.375(4) .
C33 H33 0.9500 .
C34 C35 1.375(4) .
C34 H34 0.9500 .
C35 C36 1.387(3) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.389(3) .
C37 C42 1.398(3) .
C38 C39 1.385(3) .
C38 H38 0.9500 .
C39 C40 1.380(3) .
C39 H39 0.9500 .
C40 C41 1.381(3) .
C40 H40 0.9500 .
C41 C42 1.384(3) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C48 1.390(3) .
C43 C44 1.397(3) .
C44 C45 1.384(3) .
C44 H44 0.9500 .
C45 C46 1.389(3) .
C45 H45 0.9500 .
C46 C47 1.381(3) .
C46 H46 0.9500 .
C47 C48 1.387(3) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C50 1.388(3) .
C49 C54 1.397(3) .
C50 C51 1.391(3) .
C50 H50 0.9500 .
C51 C52 1.375(3) .
C51 H51 0.9500 .
C52 C53 1.380(3) .
C52 H52 0.9500 .
C53 C54 1.384(3) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 C56 1.395(3) .
C55 C60 1.395(3) .
C56 C57 1.386(3) .
C56 H56 0.9500 .
C57 C58 1.380(3) .
C57 H57 0.9500 .
C58 C59 1.379(3) .
C58 H58 0.9500 .
C59 C60 1.387(3) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 C66 1.385(3) .
C61 C62 1.391(3) .
C62 C63 1.386(3) .
C62 H62 0.9500 .
C63 C64 1.379(3) .
C63 H63 0.9500 .
C64 C65 1.374(4) .
C64 H64 0.9500 .
C65 C66 1.388(3) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 C68 1.396(3) .
C67 C72 1.397(3) .
C68 C69 1.386(3) .
C68 H68 0.9500 .
C69 C70 1.386(3) .
C69 H69 0.9500 .
C70 C71 1.374(3) .
C70 H70 0.9500 .
C71 C72 1.389(3) .
C71 H71 0.9500 .
C72 H72 0.9500 .
