#------------------------------------------------------------------------------
#$Date: 2016-11-06 03:35:33 +0200 (Sun, 06 Nov 2016) $
#$Revision: 187900 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/52/4125209.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_4125209
loop_
_publ_author_name
'Lv, Hongjin'
'Ruberu, T Purnima A'
'Fleischauer, Valerie E.'
'Brennessel, William W.'
'Neidig, Michael L.'
'Eisenberg, Richard'
_publ_section_title
;
 Catalytic Light-Driven Generation of Hydrogen from Water by Iron
 Dithiolene Complexes.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11654
_journal_page_last               11663
_journal_paper_doi               10.1021/jacs.6b05040
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C24 H16 Fe2 S8, 2(C16 H36 N)'
_chemical_formula_sum            'C56 H88 Fe2 N2 S8'
_chemical_formula_weight         1157.46
_chemical_name_common            eishl02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014/7
_cell_angle_alpha                85.1546(12)
_cell_angle_beta                 88.2286(13)
_cell_angle_gamma                75.2419(12)
_cell_formula_units_Z            2
_cell_length_a                   12.6555(7)
_cell_length_b                   15.1068(9)
_cell_length_c                   16.1136(9)
_cell_measurement_reflns_used    3984
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      33.07
_cell_measurement_theta_min      2.80
_cell_volume                     2968.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD platform'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60914
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        33.729
_diffrn_reflns_theta_max         33.768
_diffrn_reflns_theta_min         1.883
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.6741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015a)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       plate
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.373
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         23557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0551
_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)+(0.0652P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1373
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14403
_reflns_number_total             23557
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b05040_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4125209--4125212.cif.'
_cod_database_code               4125209
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.824
_shelx_estimated_absorpt_t_max   0.909
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Fe1 Fe 0.05987(2) 0.44170(2) 0.92557(2) 0.01781(7) Uani 1 1 d . .
S1 S 0.10074(4) 0.29979(4) 0.98862(3) 0.02043(11) Uani 1 1 d . .
S2 S 0.01600(5) 0.38480(4) 0.81227(3) 0.02050(11) Uani 1 1 d . .
S3 S 0.10342(5) 0.55356(4) 0.84330(3) 0.02090(11) Uani 1 1 d . .
S4 S 0.13302(4) 0.48757(4) 1.03367(3) 0.01848(10) Uani 1 1 d . .
C1 C 0.03916(17) 0.23682(14) 0.92610(14) 0.0200(4) Uani 1 1 d . .
C2 C -0.00185(17) 0.27596(15) 0.84799(13) 0.0200(4) Uani 1 1 d . .
C3 C 0.15934(17) 0.61613(15) 0.90998(14) 0.0207(4) Uani 1 1 d . .
C4 C 0.17534(17) 0.58591(14) 0.99453(13) 0.0196(4) Uani 1 1 d . .
C9 C 0.02948(19) 0.14873(15) 0.95388(14) 0.0241(5) Uani 1 1 d . .
H9 H 0.0582 0.1214 1.0064 0.029 Uiso 1 1 calc R U
C10 C -0.0218(2) 0.10148(16) 0.90500(15) 0.0269(5) Uani 1 1 d . .
H10 H -0.0279 0.0417 0.9240 0.032 Uiso 1 1 calc R U
C11 C -0.06461(19) 0.14094(16) 0.82821(15) 0.0264(5) Uani 1 1 d . .
H11 H -0.1008 0.1086 0.7953 0.032 Uiso 1 1 calc R U
C12 C -0.05435(18) 0.22763(15) 0.79967(14) 0.0228(4) Uani 1 1 d . .
H12 H -0.0832 0.2543 0.7470 0.027 Uiso 1 1 calc R U
C13 C 0.19167(18) 0.69473(15) 0.87944(15) 0.0242(5) Uani 1 1 d . .
H13 H 0.1807 0.7163 0.8225 0.029 Uiso 1 1 calc R U
C14 C 0.2395(2) 0.74119(16) 0.93157(16) 0.0287(5) Uani 1 1 d . .
H14 H 0.2612 0.7944 0.9100 0.034 Uiso 1 1 calc R U
C15 C 0.2561(2) 0.71104(16) 1.01519(16) 0.0274(5) Uani 1 1 d . .
H15 H 0.2890 0.7433 1.0506 0.033 Uiso 1 1 calc R U
C16 C 0.22408(18) 0.63323(15) 1.04644(14) 0.0231(4) Uani 1 1 d . .
H16 H 0.2354 0.6121 1.1035 0.028 Uiso 1 1 calc R U
Fe2 Fe 0.52058(2) 0.92615(2) 0.57199(2) 0.01796(7) Uani 1 1 d . .
S5 S 0.52415(5) 0.80057(4) 0.50734(3) 0.02237(11) Uani 1 1 d . .
S6 S 0.43250(5) 0.87260(4) 0.67845(3) 0.02109(11) Uani 1 1 d . .
S7 S 0.59729(4) 0.99611(4) 0.66125(3) 0.02022(11) Uani 1 1 d . .
S8 S 0.63895(4) 0.95493(4) 0.47432(3) 0.01901(10) Uani 1 1 d . .
C5 C 0.45396(18) 0.73586(16) 0.57344(15) 0.0239(4) Uani 1 1 d . .
C6 C 0.41302(18) 0.76874(15) 0.64979(14) 0.0234(4) Uani 1 1 d . .
C7 C 0.69933(18) 1.03615(15) 0.60393(14) 0.0223(4) Uani 1 1 d . .
C8 C 0.71854(18) 1.01778(15) 0.52066(14) 0.0215(4) Uani 1 1 d . .
C17 C 0.4394(2) 0.65180(17) 0.55191(16) 0.0317(5) Uani 1 1 d . .
H17 H 0.4662 0.6295 0.4999 0.038 Uiso 1 1 calc R U
C18 C 0.3864(2) 0.60133(19) 0.60563(19) 0.0386(6) Uani 1 1 d . .
H18 H 0.3781 0.5440 0.5908 0.046 Uiso 1 1 calc R U
C19 C 0.3449(2) 0.63346(19) 0.68148(18) 0.0391(6) Uani 1 1 d . .
H19 H 0.3075 0.5987 0.7179 0.047 Uiso 1 1 calc R U
C20 C 0.3586(2) 0.71636(17) 0.70337(16) 0.0310(5) Uani 1 1 d . .
H20 H 0.3309 0.7382 0.7553 0.037 Uiso 1 1 calc R U
C21 C 0.7633(2) 1.08510(18) 0.64037(16) 0.0311(5) Uani 1 1 d . .
H21 H 0.7509 1.0987 0.6969 0.037 Uiso 1 1 calc R U
C22 C 0.8445(2) 1.1138(2) 0.59469(17) 0.0400(7) Uani 1 1 d . .
H22 H 0.8882 1.1462 0.6203 0.048 Uiso 1 1 calc R U
C23 C 0.8627(2) 1.0955(2) 0.51133(17) 0.0394(7) Uani 1 1 d . .
H23 H 0.9182 1.1159 0.4802 0.047 Uiso 1 1 calc R U
C24 C 0.8001(2) 1.04793(18) 0.47432(15) 0.0297(5) Uani 1 1 d . .
H24 H 0.8121 1.0355 0.4175 0.036 Uiso 1 1 calc R U
N1 N 0.38758(14) 0.26698(12) 0.77317(11) 0.0199(4) Uani 1 1 d . .
C25 C 0.37342(18) 0.31284(15) 0.68480(13) 0.0224(4) Uani 1 1 d . .
H25A H 0.4351 0.3410 0.6716 0.027 Uiso 1 1 calc R U
H25B H 0.3778 0.2649 0.6457 0.027 Uiso 1 1 calc R U
C26 C 0.26721(19) 0.38610(16) 0.66968(14) 0.0255(5) Uani 1 1 d . .
H26A H 0.2697 0.4413 0.6978 0.031 Uiso 1 1 calc R U
H26B H 0.2056 0.3630 0.6940 0.031 Uiso 1 1 calc R U
C27 C 0.24795(19) 0.41230(16) 0.57668(14) 0.0249(5) Uani 1 1 d . .
H27A H 0.2355 0.3593 0.5499 0.030 Uiso 1 1 calc R U
H27B H 0.3139 0.4273 0.5509 0.030 Uiso 1 1 calc R U
C28 C 0.1496(2) 0.49473(17) 0.56136(17) 0.0335(6) Uani 1 1 d . .
H28A H 0.1365 0.5072 0.5014 0.050 Uiso 1 1 calc R U
H28B H 0.1643 0.5487 0.5838 0.050 Uiso 1 1 calc R U
H28C H 0.0849 0.4812 0.5891 0.050 Uiso 1 1 calc R U
C29 C 0.37075(18) 0.33850(15) 0.83617(14) 0.0222(4) Uani 1 1 d . .
H29A H 0.3735 0.3070 0.8928 0.027 Uiso 1 1 calc R U
H29B H 0.2967 0.3799 0.8287 0.027 Uiso 1 1 calc R U
C30 C 0.45346(19) 0.39659(16) 0.83081(15) 0.0259(5) Uani 1 1 d . .
H30A H 0.5268 0.3573 0.8456 0.031 Uiso 1 1 calc R U
H30B H 0.4571 0.4238 0.7730 0.031 Uiso 1 1 calc R U
C31 C 0.4209(2) 0.47253(18) 0.88964(17) 0.0336(6) Uani 1 1 d . .
H31A H 0.3460 0.5095 0.8762 0.040 Uiso 1 1 calc R U
H31B H 0.4197 0.4447 0.9474 0.040 Uiso 1 1 calc R U
C32 C 0.4974(2) 0.53511(18) 0.88475(19) 0.0371(6) Uani 1 1 d . .
H32A H 0.4697 0.5854 0.9207 0.056 Uiso 1 1 calc R U
H32B H 0.5020 0.5604 0.8271 0.056 Uiso 1 1 calc R U
H32C H 0.5702 0.5001 0.9033 0.056 Uiso 1 1 calc R U
C33 C 0.50288(17) 0.20458(15) 0.77806(14) 0.0212(4) Uani 1 1 d . .
H33A H 0.5111 0.1599 0.7353 0.025 Uiso 1 1 calc R U
H33B H 0.5553 0.2424 0.7639 0.025 Uiso 1 1 calc R U
C34 C 0.53376(18) 0.15191(16) 0.86183(14) 0.0246(5) Uani 1 1 d . .
H34A H 0.4876 0.1083 0.8739 0.030 Uiso 1 1 calc R U
H34B H 0.5203 0.1953 0.9061 0.030 Uiso 1 1 calc R U
C35 C 0.65453(18) 0.09906(16) 0.86184(15) 0.0252(5) Uani 1 1 d . .
H35A H 0.6661 0.0520 0.8210 0.030 Uiso 1 1 calc R U
H35B H 0.6998 0.1421 0.8441 0.030 Uiso 1 1 calc R U
C36 C 0.6917(2) 0.05246(17) 0.94707(15) 0.0297(5) Uani 1 1 d . .
H36A H 0.7690 0.0196 0.9442 0.045 Uiso 1 1 calc R U
H36B H 0.6481 0.0089 0.9645 0.045 Uiso 1 1 calc R U
H36C H 0.6819 0.0989 0.9875 0.045 Uiso 1 1 calc R U
C37 C 0.30195(18) 0.21216(15) 0.79252(14) 0.0216(4) Uani 1 1 d . .
H37A H 0.3148 0.1813 0.8493 0.026 Uiso 1 1 calc R U
H37B H 0.2287 0.2556 0.7925 0.026 Uiso 1 1 calc R U
C38 C 0.3018(2) 0.14031(16) 0.73221(15) 0.0267(5) Uani 1 1 d . .
H38A H 0.3770 0.1013 0.7263 0.032 Uiso 1 1 calc R U
H38B H 0.2780 0.1712 0.6768 0.032 Uiso 1 1 calc R U
C39 C 0.2256(2) 0.07987(16) 0.76208(16) 0.0280(5) Uani 1 1 d . .
H39A H 0.1522 0.1198 0.7728 0.034 Uiso 1 1 calc R U
H39B H 0.2186 0.0411 0.7170 0.034 Uiso 1 1 calc R U
C40 C 0.2642(2) 0.01794(18) 0.84059(17) 0.0377(6) Uani 1 1 d . .
H40A H 0.2145 -0.0216 0.8539 0.057 Uiso 1 1 calc R U
H40B H 0.2648 0.0558 0.8870 0.057 Uiso 1 1 calc R U
H40C H 0.3381 -0.0202 0.8314 0.057 Uiso 1 1 calc R U
N2 N 0.79347(15) 0.70864(12) 0.72204(11) 0.0210(4) Uani 1 1 d . .
C41 C 0.79116(18) 0.74966(15) 0.63185(13) 0.0227(4) Uani 1 1 d . .
H41A H 0.7253 0.7415 0.6051 0.027 Uiso 1 1 calc R U
H41B H 0.7833 0.8165 0.6324 0.027 Uiso 1 1 calc R U
C42 C 0.89024(19) 0.70978(16) 0.57826(14) 0.0250(5) Uani 1 1 d . .
H42A H 0.8910 0.6461 0.5672 0.030 Uiso 1 1 calc R U
H42B H 0.9580 0.7081 0.6081 0.030 Uiso 1 1 calc R U
C43 C 0.88552(19) 0.76876(16) 0.49620(14) 0.0262(5) Uani 1 1 d . .
H43A H 0.8125 0.7783 0.4714 0.031 Uiso 1 1 calc R U
H43B H 0.8952 0.8296 0.5074 0.031 Uiso 1 1 calc R U
C44 C 0.9725(2) 0.72576(18) 0.43393(16) 0.0341(6) Uani 1 1 d . .
H44A H 0.9658 0.7661 0.3824 0.051 Uiso 1 1 calc R U
H44B H 0.9625 0.6659 0.4218 0.051 Uiso 1 1 calc R U
H44C H 1.0451 0.7176 0.4575 0.051 Uiso 1 1 calc R U
C45 C 0.82068(19) 0.60433(15) 0.72485(14) 0.0242(5) Uani 1 1 d . .
H45A H 0.8940 0.5819 0.6998 0.029 Uiso 1 1 calc R U
H45B H 0.8241 0.5794 0.7838 0.029 Uiso 1 1 calc R U
C46 C 0.7396(2) 0.56695(16) 0.67991(15) 0.0269(5) Uani 1 1 d . .
H46A H 0.7360 0.5912 0.6208 0.032 Uiso 1 1 calc R U
H46B H 0.6661 0.5885 0.7050 0.032 Uiso 1 1 calc R U
C47 C 0.7715(2) 0.46204(16) 0.68478(16) 0.0295(5) Uani 1 1 d . .
H47A H 0.8449 0.4406 0.6594 0.035 Uiso 1 1 calc R U
H47B H 0.7756 0.4379 0.7440 0.035 Uiso 1 1 calc R U
C48 C 0.6902(2) 0.42365(19) 0.64022(18) 0.0386(6) Uani 1 1 d . .
H48A H 0.7107 0.3565 0.6485 0.058 Uiso 1 1 calc R U
H48B H 0.6911 0.4424 0.5805 0.058 Uiso 1 1 calc R U
H48C H 0.6167 0.4474 0.6630 0.058 Uiso 1 1 calc R U
C49 C 0.68111(18) 0.74643(15) 0.75942(13) 0.0222(4) Uani 1 1 d . .
H49A H 0.6258 0.7318 0.7244 0.027 Uiso 1 1 calc R U
H49B H 0.6665 0.8141 0.7576 0.027 Uiso 1 1 calc R U
C50 C 0.66688(19) 0.70930(16) 0.84915(14) 0.0249(5) Uani 1 1 d . .
H50A H 0.7304 0.7118 0.8824 0.030 Uiso 1 1 calc R U
H50B H 0.6641 0.6443 0.8500 0.030 Uiso 1 1 calc R U
C51 C 0.5619(2) 0.76540(17) 0.88831(15) 0.0287(5) Uani 1 1 d . .
H51A H 0.5006 0.7723 0.8496 0.034 Uiso 1 1 calc R U
H51B H 0.5453 0.7314 0.9403 0.034 Uiso 1 1 calc R U
C52 C 0.5697(2) 0.86023(18) 0.90820(17) 0.0346(6) Uani 1 1 d . .
H52A H 0.5021 0.8917 0.9357 0.052 Uiso 1 1 calc R U
H52B H 0.5805 0.8960 0.8565 0.052 Uiso 1 1 calc R U
H52C H 0.6317 0.8540 0.9452 0.052 Uiso 1 1 calc R U
C53 C 0.88098(18) 0.73604(15) 0.76970(14) 0.0238(4) Uani 1 1 d . .
H53A H 0.9507 0.7201 0.7381 0.029 Uiso 1 1 calc R U
H53B H 0.8919 0.6993 0.8241 0.029 Uiso 1 1 calc R U
C54 C 0.85476(19) 0.83769(16) 0.78526(16) 0.0272(5) Uani 1 1 d . .
H54A H 0.8049 0.8490 0.8340 0.033 Uiso 1 1 calc R U
H54B H 0.8167 0.8747 0.7363 0.033 Uiso 1 1 calc R U
C55 C 0.9580(2) 0.86822(18) 0.80125(16) 0.0309(5) Uani 1 1 d . .
H55A H 0.9365 0.9288 0.8248 0.037 Uiso 1 1 calc R U
H55B H 1.0021 0.8240 0.8436 0.037 Uiso 1 1 calc R U
C56 C 1.0289(2) 0.8757(2) 0.72470(18) 0.0423(7) Uani 1 1 d . .
H56A H 1.0918 0.8976 0.7397 0.063 Uiso 1 1 calc R U
H56B H 0.9860 0.9191 0.6821 0.063 Uiso 1 1 calc R U
H56C H 1.0546 0.8153 0.7028 0.063 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'
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_3
S2 Fe1 S3 88.51(2) .
S2 Fe1 S1 88.84(2) .
S3 Fe1 S1 151.59(3) .
S2 Fe1 S4 170.34(2) .
S3 Fe1 S4 89.65(2) .
S1 Fe1 S4 88.28(2) .
S2 Fe1 S4 94.81(2) 2_567
S3 Fe1 S4 102.74(2) 2_567
S1 Fe1 S4 105.67(2) 2_567
S4 Fe1 S4 94.84(2) 2_567
C1 S1 Fe1 104.28(7) .
C2 S2 Fe1 104.54(8) .
C3 S3 Fe1 105.30(7) .
C4 S4 Fe1 105.64(8) .
C4 S4 Fe1 100.84(7) 2_567
Fe1 S4 Fe1 85.15(2) 2_567
C2 C1 C9 119.5(2) .
C2 C1 S1 119.46(16) .
C9 C1 S1 121.01(17) .
C12 C2 C1 119.6(2) .
C12 C2 S2 121.52(17) .
C1 C2 S2 118.90(17) .
C13 C3 C4 118.8(2) .
C13 C3 S3 120.92(18) .
C4 C3 S3 120.23(16) .
C16 C4 C3 120.2(2) .
C16 C4 S4 120.87(17) .
C3 C4 S4 118.97(17) .
C10 C9 C1 120.2(2) .
C10 C9 H9 119.9 .
C1 C9 H9 119.9 .
C9 C10 C11 120.4(2) .
C9 C10 H10 119.8 .
C11 C10 H10 119.8 .
C12 C11 C10 119.9(2) .
C12 C11 H11 120.1 .
C10 C11 H11 120.1 .
C11 C12 C2 120.4(2) .
C11 C12 H12 119.8 .
C2 C12 H12 119.8 .
C14 C13 C3 120.5(2) .
C14 C13 H13 119.8 .
C3 C13 H13 119.8 .
C13 C14 C15 120.8(2) .
C13 C14 H14 119.6 .
C15 C14 H14 119.6 .
C16 C15 C14 119.3(2) .
C16 C15 H15 120.3 .
C14 C15 H15 120.3 .
C15 C16 C4 120.4(2) .
C15 C16 H16 119.8 .
C4 C16 H16 119.8 .
S6 Fe2 S5 89.29(2) .
S6 Fe2 S8 167.69(2) .
S5 Fe2 S8 86.24(2) .
S6 Fe2 S7 89.00(2) .
S5 Fe2 S7 148.94(3) .
S8 Fe2 S7 88.93(2) .
S6 Fe2 S8 93.69(2) 2_676
S5 Fe2 S8 108.33(2) 2_676
S8 Fe2 S8 98.61(2) 2_676
S7 Fe2 S8 102.73(2) 2_676
C5 S5 Fe2 105.82(8) .
C6 S6 Fe2 105.73(8) .
C7 S7 Fe2 105.92(8) .
C8 S8 Fe2 106.29(8) .
C8 S8 Fe2 102.51(7) 2_676
Fe2 S8 Fe2 81.39(2) 2_676
C6 C5 C17 119.5(2) .
C6 C5 S5 119.03(17) .
C17 C5 S5 121.50(19) .
C5 C6 C20 119.1(2) .
C5 C6 S6 120.07(17) .
C20 C6 S6 120.77(19) .
C8 C7 C21 118.6(2) .
C8 C7 S7 119.82(17) .
C21 C7 S7 121.54(18) .
C7 C8 C24 120.7(2) .
C7 C8 S8 118.96(17) .
C24 C8 S8 120.29(18) .
C18 C17 C5 120.4(2) .
C18 C17 H17 119.8 .
C5 C17 H17 119.8 .
C17 C18 C19 120.7(2) .
C17 C18 H18 119.7 .
C19 C18 H18 119.7 .
C20 C19 C18 119.5(2) .
C20 C19 H19 120.3 .
C18 C19 H19 120.3 .
C19 C20 C6 120.9(2) .
C19 C20 H20 119.6 .
C6 C20 H20 119.6 .
C22 C21 C7 120.4(2) .
C22 C21 H21 119.8 .
C7 C21 H21 119.8 .
C21 C22 C23 120.5(2) .
C21 C22 H22 119.8 .
C23 C22 H22 119.8 .
C24 C23 C22 119.9(2) .
C24 C23 H23 120.1 .
C22 C23 H23 120.1 .
C23 C24 C8 119.8(2) .
C23 C24 H24 120.1 .
C8 C24 H24 120.1 .
C29 N1 C33 110.94(17) .
C29 N1 C25 110.58(16) .
C33 N1 C25 106.85(16) .
C29 N1 C37 107.00(16) .
C33 N1 C37 111.17(16) .
C25 N1 C37 110.35(17) .
C26 C25 N1 115.03(17) .
C26 C25 H25A 108.5 .
N1 C25 H25A 108.5 .
C26 C25 H25B 108.5 .
N1 C25 H25B 108.5 .
H25A C25 H25B 107.5 .
C25 C26 C27 111.28(19) .
C25 C26 H26A 109.4 .
C27 C26 H26A 109.4 .
C25 C26 H26B 109.4 .
C27 C26 H26B 109.4 .
H26A C26 H26B 108.0 .
C26 C27 C28 111.5(2) .
C26 C27 H27A 109.3 .
C28 C27 H27A 109.3 .
C26 C27 H27B 109.3 .
C28 C27 H27B 109.3 .
H27A C27 H27B 108.0 .
C27 C28 H28A 109.5 .
C27 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C27 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
N1 C29 C30 115.06(18) .
N1 C29 H29A 108.5 .
C30 C29 H29A 108.5 .
N1 C29 H29B 108.5 .
C30 C29 H29B 108.5 .
H29A C29 H29B 107.5 .
C31 C30 C29 110.26(19) .
C31 C30 H30A 109.6 .
C29 C30 H30A 109.6 .
C31 C30 H30B 109.6 .
C29 C30 H30B 109.6 .
H30A C30 H30B 108.1 .
C32 C31 C30 112.9(2) .
C32 C31 H31A 109.0 .
C30 C31 H31A 109.0 .
C32 C31 H31B 109.0 .
C30 C31 H31B 109.0 .
H31A C31 H31B 107.8 .
C31 C32 H32A 109.5 .
C31 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C31 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C34 C33 N1 115.28(17) .
C34 C33 H33A 108.5 .
N1 C33 H33A 108.5 .
C34 C33 H33B 108.5 .
N1 C33 H33B 108.5 .
H33A C33 H33B 107.5 .
C33 C34 C35 110.54(18) .
C33 C34 H34A 109.5 .
C35 C34 H34A 109.5 .
C33 C34 H34B 109.5 .
C35 C34 H34B 109.5 .
H34A C34 H34B 108.1 .
C36 C35 C34 112.27(19) .
C36 C35 H35A 109.2 .
C34 C35 H35A 109.2 .
C36 C35 H35B 109.2 .
C34 C35 H35B 109.2 .
H35A C35 H35B 107.9 .
C35 C36 H36A 109.5 .
C35 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
C35 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
C38 C37 N1 114.65(17) .
C38 C37 H37A 108.6 .
N1 C37 H37A 108.6 .
C38 C37 H37B 108.6 .
N1 C37 H37B 108.6 .
H37A C37 H37B 107.6 .
C37 C38 C39 111.54(19) .
C37 C38 H38A 109.3 .
C39 C38 H38A 109.3 .
C37 C38 H38B 109.3 .
C39 C38 H38B 109.3 .
H38A C38 H38B 108.0 .
C40 C39 C38 113.9(2) .
C40 C39 H39A 108.8 .
C38 C39 H39A 108.8 .
C40 C39 H39B 108.8 .
C38 C39 H39B 108.8 .
H39A C39 H39B 107.7 .
C39 C40 H40A 109.5 .
C39 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
C39 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C49 N2 C45 110.66(17) .
C49 N2 C53 110.75(17) .
C45 N2 C53 108.47(16) .
C49 N2 C41 107.14(16) .
C45 N2 C41 110.26(17) .
C53 N2 C41 109.56(17) .
C42 C41 N2 116.01(17) .
C42 C41 H41A 108.3 .
N2 C41 H41A 108.3 .
C42 C41 H41B 108.3 .
N2 C41 H41B 108.3 .
H41A C41 H41B 107.4 .
C41 C42 C43 109.55(18) .
C41 C42 H42A 109.8 .
C43 C42 H42A 109.8 .
C41 C42 H42B 109.8 .
C43 C42 H42B 109.8 .
H42A C42 H42B 108.2 .
C44 C43 C42 112.7(2) .
C44 C43 H43A 109.1 .
C42 C43 H43A 109.1 .
C44 C43 H43B 109.1 .
C42 C43 H43B 109.1 .
H43A C43 H43B 107.8 .
C43 C44 H44A 109.5 .
C43 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C43 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C46 C45 N2 114.30(18) .
C46 C45 H45A 108.7 .
N2 C45 H45A 108.7 .
C46 C45 H45B 108.7 .
N2 C45 H45B 108.7 .
H45A C45 H45B 107.6 .
C45 C46 C47 111.80(19) .
C45 C46 H46A 109.3 .
C47 C46 H46A 109.3 .
C45 C46 H46B 109.3 .
C47 C46 H46B 109.3 .
H46A C46 H46B 107.9 .
C48 C47 C46 112.3(2) .
C48 C47 H47A 109.1 .
C46 C47 H47A 109.1 .
C48 C47 H47B 109.1 .
C46 C47 H47B 109.1 .
H47A C47 H47B 107.9 .
C47 C48 H48A 109.5 .
C47 C48 H48B 109.5 .
H48A C48 H48B 109.5 .
C47 C48 H48C 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
N2 C49 C50 114.40(18) .
N2 C49 H49A 108.7 .
C50 C49 H49A 108.7 .
N2 C49 H49B 108.7 .
C50 C49 H49B 108.7 .
H49A C49 H49B 107.6 .
C49 C50 C51 110.97(19) .
C49 C50 H50A 109.4 .
C51 C50 H50A 109.4 .
C49 C50 H50B 109.4 .
C51 C50 H50B 109.4 .
H50A C50 H50B 108.0 .
C52 C51 C50 112.9(2) .
C52 C51 H51A 109.0 .
C50 C51 H51A 109.0 .
C52 C51 H51B 109.0 .
C50 C51 H51B 109.0 .
H51A C51 H51B 107.8 .
C51 C52 H52A 109.5 .
C51 C52 H52B 109.5 .
H52A C52 H52B 109.5 .
C51 C52 H52C 109.5 .
H52A C52 H52C 109.5 .
H52B C52 H52C 109.5 .
N2 C53 C54 114.55(18) .
N2 C53 H53A 108.6 .
C54 C53 H53A 108.6 .
N2 C53 H53B 108.6 .
C54 C53 H53B 108.6 .
H53A C53 H53B 107.6 .
C53 C54 C55 111.7(2) .
C53 C54 H54A 109.3 .
C55 C54 H54A 109.3 .
C53 C54 H54B 109.3 .
C55 C54 H54B 109.3 .
H54A C54 H54B 107.9 .
C56 C55 C54 114.5(2) .
C56 C55 H55A 108.6 .
C54 C55 H55A 108.6 .
C56 C55 H55B 108.6 .
C54 C55 H55B 108.6 .
H55A C55 H55B 107.6 .
C55 C56 H56A 109.5 .
C55 C56 H56B 109.5 .
H56A C56 H56B 109.5 .
C55 C56 H56C 109.5 .
H56A C56 H56C 109.5 .
H56B C56 H56C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 S2 2.2250(6) .
Fe1 S3 2.2289(6) .
Fe1 S1 2.2350(6) .
Fe1 S4 2.2365(6) .
Fe1 S4 2.4945(6) 2_567
S1 C1 1.765(2) .
S2 C2 1.763(2) .
S3 C3 1.763(2) .
S4 C4 1.766(2) .
S4 Fe1 2.4945(6) 2_567
C1 C2 1.401(3) .
C1 C9 1.402(3) .
C2 C12 1.398(3) .
C3 C13 1.399(3) .
C3 C4 1.404(3) .
C4 C16 1.396(3) .
C9 C10 1.384(3) .
C9 H9 0.9500 .
C10 C11 1.390(3) .
C10 H10 0.9500 .
C11 C12 1.387(3) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.383(3) .
C13 H13 0.9500 .
C14 C15 1.390(3) .
C14 H14 0.9500 .
C15 C16 1.389(3) .
C15 H15 0.9500 .
C16 H16 0.9500 .
Fe2 S6 2.2242(6) .
Fe2 S5 2.2301(6) .
Fe2 S8 2.2317(6) .
Fe2 S7 2.2348(6) .
Fe2 S8 2.4247(6) 2_676
S5 C5 1.757(2) .
S6 C6 1.750(2) .
S7 C7 1.765(2) .
S8 C8 1.768(2) .
S8 Fe2 2.4247(6) 2_676
C5 C6 1.401(3) .
C5 C17 1.402(3) .
C6 C20 1.404(3) .
C7 C8 1.395(3) .
C7 C21 1.398(3) .
C8 C24 1.401(3) .
C17 C18 1.376(4) .
C17 H17 0.9500 .
C18 C19 1.391(4) .
C18 H18 0.9500 .
C19 C20 1.383(4) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.383(3) .
C21 H21 0.9500 .
C22 C23 1.395(4) .
C22 H22 0.9500 .
C23 C24 1.376(4) .
C23 H23 0.9500 .
C24 H24 0.9500 .
N1 C29 1.516(3) .
N1 C33 1.522(3) .
N1 C25 1.525(3) .
N1 C37 1.533(3) .
C25 C26 1.519(3) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.528(3) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.529(3) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.524(3) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.518(3) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.513(4) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.517(3) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.534(3) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.520(3) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.517(3) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.530(3) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.523(3) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
N2 C49 1.517(3) .
N2 C45 1.522(3) .
N2 C53 1.526(3) .
N2 C41 1.529(3) .
C41 C42 1.522(3) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.525(3) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.522(3) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.519(3) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.528(3) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.526(4) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.528(3) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.532(3) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.522(4) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 C54 1.527(3) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.528(3) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.516(4) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Fe1 S1 C1 C2 11.20(18) .
Fe1 S1 C1 C9 -168.01(17) .
C9 C1 C2 C12 1.6(3) .
S1 C1 C2 C12 -177.61(16) .
C9 C1 C2 S2 -177.44(17) .
S1 C1 C2 S2 3.3(2) .
Fe1 S2 C2 C12 164.83(16) .
Fe1 S2 C2 C1 -16.14(18) .
Fe1 S3 C3 C13 -177.21(16) .
Fe1 S3 C3 C4 4.82(19) .
C13 C3 C4 C16 -0.9(3) .
S3 C3 C4 C16 177.16(16) .
C13 C3 C4 S4 179.18(16) .
S3 C3 C4 S4 -2.8(2) .
Fe1 S4 C4 C16 179.29(16) .
Fe1 S4 C4 C16 91.34(17) 2_567
Fe1 S4 C4 C3 -0.75(18) .
Fe1 S4 C4 C3 -88.70(16) 2_567
C2 C1 C9 C10 -1.0(3) .
S1 C1 C9 C10 178.15(17) .
C1 C9 C10 C11 -0.3(3) .
C9 C10 C11 C12 1.0(4) .
C10 C11 C12 C2 -0.5(3) .
C1 C2 C12 C11 -0.9(3) .
S2 C2 C12 C11 178.16(17) .
C4 C3 C13 C14 0.6(3) .
S3 C3 C13 C14 -177.39(18) .
C3 C13 C14 C15 -0.2(4) .
C13 C14 C15 C16 0.0(4) .
C14 C15 C16 C4 -0.2(3) .
C3 C4 C16 C15 0.7(3) .
S4 C4 C16 C15 -179.36(17) .
Fe2 S5 C5 C6 -1.4(2) .
Fe2 S5 C5 C17 179.43(19) .
C17 C5 C6 C20 0.3(3) .
S5 C5 C6 C20 -178.86(18) .
C17 C5 C6 S6 178.91(19) .
S5 C5 C6 S6 -0.3(3) .
Fe2 S6 C6 C5 1.8(2) .
Fe2 S6 C6 C20 -179.64(18) .
Fe2 S7 C7 C8 -2.0(2) .
Fe2 S7 C7 C21 178.96(18) .
C21 C7 C8 C24 -0.2(3) .
S7 C7 C8 C24 -179.19(18) .
C21 C7 C8 S8 179.38(18) .
S7 C7 C8 S8 0.3(3) .
Fe2 S8 C8 C7 1.54(19) .
Fe2 S8 C8 C7 86.10(18) 2_676
Fe2 S8 C8 C24 -178.92(17) .
Fe2 S8 C8 C24 -94.37(19) 2_676
C6 C5 C17 C18 -0.7(4) .
S5 C5 C17 C18 178.4(2) .
C5 C17 C18 C19 1.1(4) .
C17 C18 C19 C20 -1.0(5) .
C18 C19 C20 C6 0.5(4) .
C5 C6 C20 C19 -0.2(4) .
S6 C6 C20 C19 -178.8(2) .
C8 C7 C21 C22 -0.6(4) .
S7 C7 C21 C22 178.4(2) .
C7 C21 C22 C23 0.9(4) .
C21 C22 C23 C24 -0.5(5) .
C22 C23 C24 C8 -0.2(4) .
C7 C8 C24 C23 0.6(4) .
S8 C8 C24 C23 -179.0(2) .
C29 N1 C25 C26 -52.9(2) .
C33 N1 C25 C26 -173.70(19) .
C37 N1 C25 C26 65.3(2) .
N1 C25 C26 C27 -166.94(19) .
C25 C26 C27 C28 -172.4(2) .
C33 N1 C29 C30 54.8(2) .
C25 N1 C29 C30 -63.6(2) .
C37 N1 C29 C30 176.23(18) .
N1 C29 C30 C31 173.4(2) .
C29 C30 C31 C32 -177.7(2) .
C29 N1 C33 C34 59.4(2) .
C25 N1 C33 C34 -179.96(19) .
C37 N1 C33 C34 -59.5(2) .
N1 C33 C34 C35 -174.45(19) .
C33 C34 C35 C36 174.7(2) .
C29 N1 C37 C38 176.59(18) .
C33 N1 C37 C38 -62.1(2) .
C25 N1 C37 C38 56.2(2) .
N1 C37 C38 C39 172.16(18) .
C37 C38 C39 C40 -67.7(3) .
C49 N2 C41 C42 -170.97(19) .
C45 N2 C41 C42 -50.5(3) .
C53 N2 C41 C42 68.8(2) .
N2 C41 C42 C43 -169.71(19) .
C41 C42 C43 C44 -171.5(2) .
C49 N2 C45 C46 58.1(2) .
C53 N2 C45 C46 179.72(19) .
C41 N2 C45 C46 -60.3(2) .
N2 C45 C46 C47 179.87(19) .
C45 C46 C47 C48 179.7(2) .
C45 N2 C49 C50 57.3(2) .
C53 N2 C49 C50 -63.0(2) .
C41 N2 C49 C50 177.58(19) .
N2 C49 C50 C51 167.61(19) .
C49 C50 C51 C52 -72.6(3) .
C49 N2 C53 C54 -48.4(2) .
C45 N2 C53 C54 -169.99(19) .
C41 N2 C53 C54 69.6(2) .
N2 C53 C54 C55 -157.8(2) .
C53 C54 C55 C56 72.6(3) .
