#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:30:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179331 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/28/4322866.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_4322866
loop_
_publ_author_name
'B. M. Segal'
'H. R. Hoveyda'
'R. H. Holm'
_publ_section_title
;
 Terminal Ligand Assignments Based on Trends in Metal-Ligand Bond Lengths
 of Cubane-Type [Fe4S4]2+,+ Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3440
_journal_page_last               3443
_journal_paper_doi               10.1021/ic980092h
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C24 H56 Cl4 Fe4 N2 S4'
_chemical_formula_weight         866.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.735(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.201(1)
_cell_length_b                   11.4999(5)
_cell_length_c                   28.090(1)
_cell_measurement_reflns_used    91
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      16.78
_cell_measurement_theta_min      0.00
_cell_volume                     7915.6(5)
_computing_cell_refinement       'SMART (SIEMENS, V4.033, 1994)'
_computing_data_collection       'ASTRO (SIEMENS, V4.033, 1994)'
_computing_data_reduction        'SAINT (SIEMENS, V4.035, 1994)'
_computing_molecular_graphics    'SHELXTL (SIEMENS, 1994, ver 5.04)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Siemens CCD'
_diffrn_measurement_method       'ω, 0.3 deg'
_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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39402
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         0.91
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.935
_exptl_absorpt_correction_T_max  0.9445
_exptl_absorpt_correction_T_min  0.7860
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       black
_exptl_crystal_F_000             3600
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.00004(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_obs   1.120
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         13879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_restrained_S_obs      1.120
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_obs          0.0581
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0290P)²+24.3829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1172
_refine_ls_wR_factor_obs         0.1033
_reflns_number_observed          9878
_reflns_number_total             13879
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980092h_2.cif
_cod_data_source_block           bms
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+24.3829P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+24.3829P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7915.6(6)
_cod_database_code               4322866
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.79010(3) -0.10349(7) 0.91864(3) 0.0374(2) Uani 1 d . .
Fe2 Fe 0.88974(3) -0.19137(7) 0.98333(3) 0.0337(2) Uani 1 d . .
Fe3 Fe 0.79276(3) -0.28566(7) 0.98393(3) 0.0340(2) Uani 1 d . .
Fe4 Fe 0.82448(3) -0.32219(7) 0.90158(3) 0.0373(2) Uani 1 d . .
S1 S 0.82388(6) -0.09984(12) 1.00569(5) 0.0375(3) Uani 1 d . .
S2 S 0.86623(6) -0.14761(13) 0.89895(5) 0.0408(3) Uani 1 d . .
S3 S 0.86826(6) -0.38449(12) 0.98259(6) 0.0400(3) Uani 1 d . .
S4 S 0.73964(6) -0.27062(13) 0.90031(5) 0.0398(3) Uani 1 d . .
Cl1 Cl 0.74154(8) 0.0478(2) 0.87951(8) 0.0812(6) Uani 1 d . .
Cl2 Cl 0.97356(6) -0.15056(14) 1.03455(6) 0.0504(4) Uani 1 d . .
Cl3 Cl 0.75192(6) -0.36790(13) 1.03212(5) 0.0463(4) Uani 1 d . .
Cl4 Cl 0.82102(7) -0.4482(2) 0.84108(7) 0.0655(5) Uani 1 d . .
Fe5 Fe 1.00591(3) 0.27158(7) 0.35223(3) 0.0421(2) Uani 1 d . .
Fe6 Fe 0.89987(3) 0.27986(7) 0.34879(3) 0.0375(2) Uani 1 d . .
Fe7 Fe 0.92164(3) 0.28270(7) 0.25953(3) 0.0389(2) Uani 1 d . .
Fe8 Fe 0.93858(3) 0.08104(7) 0.31726(3) 0.0392(2) Uani 1 d . .
S5 S 0.94555(6) 0.42064(13) 0.32231(6) 0.0440(4) Uani 1 d . .
S6 S 0.96685(6) 0.15832(14) 0.39702(5) 0.0460(4) Uani 1 d . .
S7 S 0.85730(6) 0.17304(14) 0.27680(5) 0.0420(4) Uani 1 d . .
S8 S 0.99561(6) 0.16361(14) 0.28114(6) 0.0463(4) Uani 1 d . .
Cl5 Cl 1.08999(6) 0.3265(2) 0.39514(7) 0.0708(5) Uani 1 d . .
Cl6 Cl 0.84850(6) 0.35096(15) 0.38958(6) 0.0540(4) Uani 1 d . .
Cl7 Cl 0.89680(8) 0.3536(2) 0.18139(6) 0.0673(5) Uani 1 d . .
Cl8 Cl 0.94084(8) -0.11127(14) 0.31694(7) 0.0733(6) Uani 1 d . .
N1 N 0.9191(2) 0.2607(4) 0.0426(2) 0.0351(10) Uani 1 d . .
C1 C 0.9481(2) 0.3698(5) 0.0687(2) 0.0395(14) Uani 1 d . .
H1A H 0.9494(2) 0.3686(5) 0.1040(2) 0.047 Uiso 1 calc R .
H1B H 0.9258(2) 0.4369(5) 0.0520(2) 0.047 Uiso 1 calc R .
C2 C 1.0056(2) 0.3895(5) 0.0694(2) 0.048(2) Uani 1 d . .
H2A H 1.0307(2) 0.3359(5) 0.0937(2) 0.058 Uiso 1 calc R .
H2B H 1.0069(2) 0.3732(5) 0.0356(2) 0.058 Uiso 1 calc R .
C3 C 1.0234(3) 0.5133(5) 0.0842(2) 0.054(2) Uani 1 d . .
H3A H 1.0602(3) 0.5242(5) 0.0844(2) 0.081 Uiso 1 calc R .
H3B H 1.0226(3) 0.5290(5) 0.1179(2) 0.081 Uiso 1 calc R .
H3C H 0.9989(3) 0.5662(5) 0.0598(2) 0.081 Uiso 1 calc R .
C4 C 0.9078(2) 0.2764(5) -0.0141(2) 0.0413(14) Uani 1 d . .
H4A H 0.8881(2) 0.3498(5) -0.0250(2) 0.050 Uiso 1 calc R .
H4B H 0.9429(2) 0.2839(5) -0.0190(2) 0.050 Uiso 1 calc R .
C5 C 0.8758(3) 0.1817(6) -0.0487(2) 0.056(2) Uani 1 d . .
H5A H 0.8401(3) 0.1734(6) -0.0452(2) 0.067 Uiso 1 calc R .
H5B H 0.8953(3) 0.1075(6) -0.0394(2) 0.067 Uiso 1 calc R .
C6 C 0.8685(3) 0.2131(6) -0.1036(2) 0.068(2) Uani 1 d . .
H6A H 0.8478(3) 0.1524(6) -0.1262(2) 0.102 Uiso 1 calc R .
H6B H 0.9040(3) 0.2205(6) -0.1068(2) 0.102 Uiso 1 calc R .
H6C H 0.8490(3) 0.2862(6) -0.1125(2) 0.102 Uiso 1 calc R .
C7 C 0.8670(2) 0.2443(5) 0.0534(2) 0.0413(14) Uani 1 d . .
H7A H 0.8504(2) 0.1708(5) 0.0379(2) 0.050 Uiso 1 calc R .
H7B H 0.8767(2) 0.2364(5) 0.0903(2) 0.050 Uiso 1 calc R .
C8 C 0.8247(2) 0.3383(5) 0.0351(3) 0.056(2) Uani 1 d . .
H8A H 0.8143(2) 0.3483(5) -0.0017(3) 0.068 Uiso 1 calc R .
H8B H 0.8395(2) 0.4122(5) 0.0517(3) 0.068 Uiso 1 calc R .
C9 C 0.7745(3) 0.3037(6) 0.0481(3) 0.066(2) Uani 1 d . .
H9A H 0.7469(3) 0.3639(6) 0.0365(3) 0.100 Uiso 1 calc R .
H9B H 0.7851(3) 0.2945(6) 0.0847(3) 0.100 Uiso 1 calc R .
H9C H 0.7599(3) 0.2309(6) 0.0314(3) 0.100 Uiso 1 calc R .
C10 C 0.9554(3) 0.1542(5) 0.0614(2) 0.0463(15) Uani 1 d . .
H10A H 0.9353(3) 0.0857(5) 0.0437(2) 0.056 Uiso 1 calc R .
H10B H 0.9874(3) 0.1628(5) 0.0514(2) 0.056 Uiso 1 calc R .
C11 C 0.9752(3) 0.1309(5) 0.1184(2) 0.053(2) Uani 1 d . .
H11A H 1.0134(3) 0.1058(5) 0.1295(2) 0.064 Uiso 1 calc R .
H11B H 0.9741(3) 0.2041(5) 0.1359(2) 0.064 Uiso 1 calc R .
C12 C 0.9432(3) 0.0408(6) 0.1352(3) 0.068(2) Uani 1 d . .
H12A H 0.9587(3) 0.0320(6) 0.1719(3) 0.102 Uiso 1 calc R .
H12B H 0.9448(3) -0.0330(6) 0.1191(3) 0.102 Uiso 1 calc R .
H12C H 0.9055(3) 0.0656(6) 0.1254(3) 0.102 Uiso 1 calc R .
N2 N 1.0721(2) -0.2882(4) 0.4450(2) 0.0388(11) Uani 1 d . .
C13 C 1.0936(2) -0.1864(5) 0.4817(2) 0.0418(14) Uani 1 d . .
H13A H 1.0927(2) -0.2088(5) 0.5150(2) 0.050 Uiso 1 calc R .
H13B H 1.1320(2) -0.1737(5) 0.4858(2) 0.050 Uiso 1 calc R .
C14 C 1.0636(3) -0.0723(5) 0.4663(2) 0.054(2) Uani 1 d . .
H14A H 1.0636(3) -0.0488(5) 0.4328(2) 0.064 Uiso 1 calc R .
H14B H 1.0256(3) -0.0820(5) 0.4639(2) 0.064 Uiso 1 calc R .
C15 C 1.0906(3) 0.0209(6) 0.5050(3) 0.065(2) Uani 1 d . .
H15A H 1.0709(3) 0.0935(6) 0.4947(3) 0.097 Uiso 1 calc R .
H15B H 1.1280(3) 0.0310(6) 0.5070(3) 0.097 Uiso 1 calc R .
H15C H 1.0901(3) -0.0021(6) 0.5380(3) 0.097 Uiso 1 calc R .
C16 C 1.0116(2) -0.3069(5) 0.4341(2) 0.0387(13) Uani 1 d . .
H16A H 0.9916(2) -0.2402(5) 0.4146(2) 0.046 Uiso 1 calc R .
H16B H 0.9999(2) -0.3759(5) 0.4125(2) 0.046 Uiso 1 calc R .
C17 C 0.9950(2) -0.3223(6) 0.4803(2) 0.047(2) Uani 1 d . .
H17A H 1.0142(2) -0.3895(6) 0.5001(2) 0.057 Uiso 1 calc R .
H17B H 1.0056(2) -0.2532(6) 0.5020(2) 0.057 Uiso 1 calc R .
C18 C 0.9343(2) -0.3406(6) 0.4644(2) 0.056(2) Uani 1 d . .
H18A H 0.9245(2) -0.3503(6) 0.4944(2) 0.084 Uiso 1 calc R .
H18B H 0.9239(2) -0.4097(6) 0.4433(2) 0.084 Uiso 1 calc R .
H18C H 0.9153(2) -0.2736(6) 0.4452(2) 0.084 Uiso 1 calc R .
C19 C 1.0803(3) -0.2596(5) 0.3955(2) 0.051(2) Uani 1 d . .
H19A H 1.0595(3) -0.1891(5) 0.3812(2) 0.062 Uiso 1 calc R .
H19B H 1.1190(3) -0.2418(5) 0.4031(2) 0.062 Uiso 1 calc R .
C20 C 1.0637(4) -0.3531(7) 0.3554(3) 0.078(2) Uani 1 d . .
H20A H 1.0250(4) -0.3718(7) 0.3467(3) 0.094 Uiso 1 calc R .
H20B H 1.0851(4) -0.4238(7) 0.3682(3) 0.094 Uiso 1 calc R .
C21 C 1.0740(4) -0.3090(9) 0.3084(3) 0.112(4) Uani 1 d . .
H21A H 1.0636(4) -0.3684(9) 0.2822(3) 0.168 Uiso 1 calc R .
H21B H 1.1125(4) -0.2911(9) 0.3173(3) 0.168 Uiso 1 calc R .
H21C H 1.0526(4) -0.2393(9) 0.2959(3) 0.168 Uiso 1 calc R .
C22 C 1.1024(2) -0.3988(5) 0.4693(2) 0.0410(14) Uani 1 d . .
H22A H 1.0985(2) -0.4092(5) 0.5024(2) 0.049 Uiso 1 calc R .
H22B H 1.0845(2) -0.4650(5) 0.4479(2) 0.049 Uiso 1 calc R .
C23 C 1.1628(2) -0.4027(5) 0.4771(3) 0.057(2) Uani 1 d . .
H23A H 1.1676(2) -0.4002(5) 0.4441(3) 0.068 Uiso 1 calc R .
H23B H 1.1813(2) -0.3352(5) 0.4971(3) 0.068 Uiso 1 calc R .
C24 C 1.1872(2) -0.5132(5) 0.5047(2) 0.053(2) Uani 1 d . .
H24A H 1.2258(2) -0.5159(5) 0.5098(2) 0.079 Uiso 1 calc R .
H24B H 1.1689(2) -0.5797(5) 0.4847(2) 0.079 Uiso 1 calc R .
H24C H 1.1826(2) -0.5149(5) 0.5375(2) 0.079 Uiso 1 calc R .
N3 N 0.6803(2) 0.2025(4) 0.3073(2) 0.0336(10) Uani 1 d . .
C25 C 0.7343(3) 0.1457(7) 0.3343(3) 0.074(2) Uani 1 d . .
H25A H 0.7605(3) 0.1821(7) 0.3212(3) 0.089 Uiso 1 calc R .
H25B H 0.7452(3) 0.1678(7) 0.3702(3) 0.089 Uiso 1 calc R .
C26 C 0.7420(4) 0.0250(8) 0.3331(3) 0.104(3) Uani 1 d . .
H26A H 0.7341(4) 0.0026(8) 0.2976(3) 0.124 Uiso 1 calc R .
H26B H 0.7145(4) -0.0127(8) 0.3442(3) 0.124 Uiso 1 calc R .
C27 C 0.7952(3) -0.0239(6) 0.3633(3) 0.068(2) Uani 1 d . .
H27A H 0.7944(3) -0.1076(6) 0.3588(3) 0.102 Uiso 1 calc R .
H27B H 0.8034(3) -0.0060(6) 0.3990(3) 0.102 Uiso 1 calc R .
H27C H 0.8231(3) 0.0094(6) 0.3522(3) 0.102 Uiso 1 calc R .
C28 C 0.6597(3) 0.1687(7) 0.2511(3) 0.075(2) Uani 1 d . .
H28A H 0.6521(3) 0.0851(7) 0.2491(3) 0.091 Uiso 1 calc R .
H28B H 0.6247(3) 0.2082(7) 0.2347(3) 0.091 Uiso 1 calc R .
C29 C 0.6925(3) 0.1912(9) 0.2212(3) 0.094(3) Uani 1 d . .
H29A H 0.7268(3) 0.1485(9) 0.2360(3) 0.113 Uiso 1 calc R .
H29B H 0.7013(3) 0.2743(9) 0.2236(3) 0.113 Uiso 1 calc R .
C30 C 0.6678(3) 0.1599(7) 0.1669(3) 0.083(2) Uani 1 d . .
H30A H 0.6931(3) 0.1783(7) 0.1498(3) 0.124 Uiso 1 calc R .
H30B H 0.6343(3) 0.2034(7) 0.1514(3) 0.124 Uiso 1 calc R .
H30C H 0.6598(3) 0.0772(7) 0.1638(3) 0.124 Uiso 1 calc R .
C31 C 0.6390(3) 0.1635(6) 0.3292(3) 0.074(2) Uani 1 d . .
H31A H 0.6353(3) 0.0792(6) 0.3239(3) 0.089 Uiso 1 calc R .
H31B H 0.6554(3) 0.1755(6) 0.3661(3) 0.089 Uiso 1 calc R .
C32 C 0.5852(3) 0.2088(7) 0.3141(4) 0.091(3) Uani 1 d . .
H32A H 0.5664(3) 0.1895(7) 0.2781(4) 0.109 Uiso 1 calc R .
H32B H 0.5878(3) 0.2937(7) 0.3166(4) 0.109 Uiso 1 calc R .
C33 C 0.5508(3) 0.1689(7) 0.3426(3) 0.085(3) Uani 1 d . .
H33A H 0.5152(3) 0.2057(7) 0.3288(3) 0.128 Uiso 1 calc R .
H33B H 0.5679(3) 0.1897(7) 0.3782(3) 0.128 Uiso 1 calc R .
H33C H 0.5465(3) 0.0852(7) 0.3395(3) 0.128 Uiso 1 calc R .
C34 C 0.6860(3) 0.3338(6) 0.3116(3) 0.071(2) Uani 1 d . .
H34A H 0.7161(3) 0.3559(6) 0.3005(3) 0.086 Uiso 1 calc R .
H34B H 0.6527(3) 0.3675(6) 0.2871(3) 0.086 Uiso 1 calc R .
C35 C 0.6953(3) 0.3888(7) 0.3595(3) 0.077(2) Uani 1 d . .
H35A H 0.7275(3) 0.3534(7) 0.3849(3) 0.092 Uiso 1 calc R .
H35B H 0.6640(3) 0.3730(7) 0.3699(3) 0.092 Uiso 1 calc R .
C36 C 0.7037(3) 0.5175(6) 0.3599(3) 0.061(2) Uani 1 d . .
H36A H 0.7097(3) 0.5477(6) 0.3937(3) 0.092 Uiso 1 calc R .
H36B H 0.6716(3) 0.5540(6) 0.3356(3) 0.092 Uiso 1 calc R .
H36C H 0.7353(3) 0.5344(6) 0.3507(3) 0.092 Uiso 1 calc R .
N4 N 0.8365(2) -0.1494(4) 0.7225(2) 0.0398(11) Uani 1 d . .
C37 C 0.8768(3) -0.2396(7) 0.7559(3) 0.080(2) Uani 1 d . .
H37A H 0.9136(3) -0.2100(7) 0.7617(3) 0.096 Uiso 1 calc R .
H37B H 0.8722(3) -0.2396(7) 0.7891(3) 0.096 Uiso 1 calc R .
C38 C 0.8760(5) -0.3554(9) 0.7411(4) 0.124(4) Uani 1 d . .
H38A H 0.8776(5) -0.3582(9) 0.7068(4) 0.149 Uiso 1 calc R .
H38B H 0.8414(5) -0.3906(9) 0.7395(4) 0.149 Uiso 1 calc R .
C39 C 0.9215(4) -0.4247(8) 0.7758(3) 0.111(3) Uani 1 d . .
H39A H 0.9188(4) -0.5041(8) 0.7635(3) 0.166 Uiso 1 calc R .
H39B H 0.9197(4) -0.4239(8) 0.8097(3) 0.166 Uiso 1 calc R .
H39C H 0.9560(4) -0.3914(8) 0.7769(3) 0.166 Uiso 1 calc R .
C40 C 0.8393(4) -0.1530(8) 0.6702(3) 0.100(3) Uani 1 d . .
H40A H 0.8779(4) -0.1533(8) 0.6742(3) 0.121 Uiso 1 calc R .
H40B H 0.8240(4) -0.2278(8) 0.6550(3) 0.121 Uiso 1 calc R .
C41 C 0.8133(5) -0.0647(8) 0.6342(3) 0.121(4) Uani 1 d . .
H41A H 0.8275(5) 0.0108(8) 0.6493(3) 0.146 Uiso 1 calc R .
H41B H 0.7742(5) -0.0660(8) 0.6286(3) 0.146 Uiso 1 calc R .
C42 C 0.8196(5) -0.0725(10) 0.5843(3) 0.156(6) Uani 1 d . .
H42A H 0.8004(5) -0.0085(10) 0.5630(3) 0.234 Uiso 1 calc R .
H42B H 0.8046(5) -0.1457(10) 0.5682(3) 0.234 Uiso 1 calc R .
H42C H 0.8581(5) -0.0686(10) 0.5889(3) 0.234 Uiso 1 calc R .
C43 C 0.7804(3) -0.1785(8) 0.7198(4) 0.105(4) Uani 1 d . .
H43A H 0.7565(3) -0.1245(8) 0.6948(4) 0.126 Uiso 1 calc R .
H43B H 0.7730(3) -0.2557(8) 0.7041(4) 0.126 Uiso 1 calc R .
C44 C 0.7612(4) -0.1816(11) 0.7575(4) 0.142(5) Uani 1 d . .
H44A H 0.7683(4) -0.1046(11) 0.7734(4) 0.171 Uiso 1 calc R .
H44B H 0.7846(4) -0.2362(11) 0.7826(4) 0.171 Uiso 1 calc R .
C45 C 0.7062(3) -0.2105(9) 0.7520(3) 0.094(3) Uani 1 d . .
H45A H 0.7021(3) -0.2068(9) 0.7850(3) 0.142 Uiso 1 calc R .
H45B H 0.6978(3) -0.2885(9) 0.7383(3) 0.142 Uiso 1 calc R .
H45C H 0.6813(3) -0.1556(9) 0.7290(3) 0.142 Uiso 1 calc R .
C46 C 0.8543(4) -0.0351(7) 0.7474(4) 0.109(3) Uani 1 d . .
H46A H 0.8259(4) 0.0207(7) 0.7289(4) 0.131 Uiso 1 calc R .
H46B H 0.8524(4) -0.0417(7) 0.7816(4) 0.131 Uiso 1 calc R .
C47 C 0.9018(5) 0.0162(10) 0.7535(6) 0.180(6) Uani 1 d . .
H47A H 0.8991(5) 0.0477(10) 0.7203(6) 0.216 Uiso 1 calc R .
H47B H 0.9295(5) -0.0451(10) 0.7618(6) 0.216 Uiso 1 calc R .
C48 C 0.9237(3) 0.1125(7) 0.7921(3) 0.086(3) Uani 1 d . .
H48A H 0.9585(3) 0.1391(7) 0.7912(3) 0.130 Uiso 1 calc R .
H48B H 0.9287(3) 0.0833(7) 0.8259(3) 0.130 Uiso 1 calc R .
H48C H 0.8981(3) 0.1767(7) 0.7841(3) 0.130 Uiso 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'
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'
Cl Cl 0.1484 0.1585 '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
Cl1 Fe1 S4 111.43(7) . . ?
Cl1 Fe1 S1 117.05(8) . . ?
S4 Fe1 S1 103.31(6) . . ?
Cl1 Fe1 S2 116.70(8) . . ?
S4 Fe1 S2 103.97(6) . . ?
S1 Fe1 S2 102.72(6) . . ?
Cl1 Fe1 Fe3 143.30(7) . . ?
S4 Fe1 Fe3 52.41(4) . . ?
S1 Fe1 Fe3 52.86(4) . . ?
S2 Fe1 Fe3 99.86(5) . . ?
Cl1 Fe1 Fe4 142.73(7) . . ?
S4 Fe1 Fe4 52.79(4) . . ?
S1 Fe1 Fe4 100.09(5) . . ?
S2 Fe1 Fe4 52.92(4) . . ?
Fe3 Fe1 Fe4 59.61(3) . . ?
Cl1 Fe1 Fe2 148.46(6) . . ?
S4 Fe1 Fe2 100.10(5) . . ?
S1 Fe1 Fe2 52.52(4) . . ?
S2 Fe1 Fe2 52.21(4) . . ?
Fe3 Fe1 Fe2 59.74(3) . . ?
Fe4 Fe1 Fe2 59.80(3) . . ?
Cl2 Fe2 S2 118.03(7) . . ?
Cl2 Fe2 S3 113.37(6) . . ?
S2 Fe2 S3 103.25(6) . . ?
Cl2 Fe2 S1 113.31(6) . . ?
S2 Fe2 S1 103.34(6) . . ?
S3 Fe2 S1 103.98(6) . . ?
Cl2 Fe2 Fe3 141.50(6) . . ?
S2 Fe2 Fe3 100.47(5) . . ?
S3 Fe2 Fe3 52.90(4) . . ?
S1 Fe2 Fe3 52.85(4) . . ?
Cl2 Fe2 Fe4 146.60(5) . . ?
S2 Fe2 Fe4 53.07(4) . . ?
S3 Fe2 Fe4 52.29(4) . . ?
S1 Fe2 Fe4 99.96(5) . . ?
Fe3 Fe2 Fe4 59.60(3) . . ?
Cl2 Fe2 Fe1 146.41(6) . . ?
S2 Fe2 Fe1 52.97(4) . . ?
S3 Fe2 Fe1 100.09(5) . . ?
S1 Fe2 Fe1 52.41(4) . . ?
Fe3 Fe2 Fe1 59.76(3) . . ?
Fe4 Fe2 Fe1 59.75(3) . . ?
Cl3 Fe3 S4 114.37(6) . . ?
Cl3 Fe3 S1 116.03(6) . . ?
S4 Fe3 S1 103.56(6) . . ?
Cl3 Fe3 S3 113.88(6) . . ?
S4 Fe3 S3 103.71(6) . . ?
S1 Fe3 S3 103.83(6) . . ?
Cl3 Fe3 Fe4 143.50(5) . . ?
S4 Fe3 Fe4 53.14(4) . . ?
S1 Fe3 Fe4 100.47(5) . . ?
S3 Fe3 Fe4 52.54(4) . . ?
Cl3 Fe3 Fe2 144.57(5) . . ?
S4 Fe3 Fe2 101.04(5) . . ?
S1 Fe3 Fe2 52.82(4) . . ?
S3 Fe3 Fe2 52.78(4) . . ?
Fe4 Fe3 Fe2 60.25(3) . . ?
Cl3 Fe3 Fe1 145.51(5) . . ?
S4 Fe3 Fe1 52.81(4) . . ?
S1 Fe3 Fe1 52.72(4) . . ?
S3 Fe3 Fe1 100.59(5) . . ?
Fe4 Fe3 Fe1 60.21(3) . . ?
Fe2 Fe3 Fe1 60.50(3) . . ?
Cl4 Fe4 S3 115.61(7) . . ?
Cl4 Fe4 S4 112.49(7) . . ?
S3 Fe4 S4 103.92(6) . . ?
Cl4 Fe4 S2 115.97(7) . . ?
S3 Fe4 S2 103.32(6) . . ?
S4 Fe4 S2 104.10(6) . . ?
Cl4 Fe4 Fe3 143.47(6) . . ?
S3 Fe4 Fe3 53.27(4) . . ?
S4 Fe4 Fe3 52.63(4) . . ?
S2 Fe4 Fe3 100.50(5) . . ?
Cl4 Fe4 Fe1 143.20(7) . . ?
S3 Fe4 Fe1 101.12(5) . . ?
S4 Fe4 Fe1 52.69(4) . . ?
S2 Fe4 Fe1 53.17(4) . . ?
Fe3 Fe4 Fe1 60.18(3) . . ?
Cl4 Fe4 Fe2 146.95(6) . . ?
S3 Fe4 Fe2 52.88(4) . . ?
S4 Fe4 Fe2 100.55(5) . . ?
S2 Fe4 Fe2 52.54(4) . . ?
Fe3 Fe4 Fe2 60.14(3) . . ?
Fe1 Fe4 Fe2 60.45(3) . . ?
Fe1 S1 Fe2 75.07(5) . . ?
Fe1 S1 Fe3 74.41(5) . . ?
Fe2 S1 Fe3 74.33(5) . . ?
Fe2 S2 Fe4 74.39(5) . . ?
Fe2 S2 Fe1 74.82(5) . . ?
Fe4 S2 Fe1 73.91(5) . . ?
Fe4 S3 Fe2 74.83(5) . . ?
Fe4 S3 Fe3 74.19(5) . . ?
Fe2 S3 Fe3 74.32(5) . . ?
Fe3 S4 Fe1 74.78(5) . . ?
Fe3 S4 Fe4 74.23(5) . . ?
Fe1 S4 Fe4 74.53(5) . . ?
Cl5 Fe5 S5 114.58(7) . . ?
Cl5 Fe5 S8 114.90(7) . . ?
S5 Fe5 S8 103.56(6) . . ?
Cl5 Fe5 S6 114.75(8) . . ?
S5 Fe5 S6 104.09(6) . . ?
S8 Fe5 S6 103.52(6) . . ?
Cl5 Fe5 Fe6 144.55(6) . . ?
S5 Fe5 Fe6 53.16(5) . . ?
S8 Fe5 Fe6 100.55(5) . . ?
S6 Fe5 Fe6 52.81(4) . . ?
Cl5 Fe5 Fe7 144.81(7) . . ?
S5 Fe5 Fe7 53.01(5) . . ?
S8 Fe5 Fe7 52.59(4) . . ?
S6 Fe5 Fe7 100.44(5) . . ?
Fe6 Fe5 Fe7 60.22(3) . . ?
Cl5 Fe5 Fe8 144.32(7) . . ?
S5 Fe5 Fe8 101.11(5) . . ?
S8 Fe5 Fe8 52.85(5) . . ?
S6 Fe5 Fe8 52.51(4) . . ?
Fe6 Fe5 Fe8 60.34(3) . . ?
Fe7 Fe5 Fe8 60.30(3) . . ?
Cl6 Fe6 S6 113.64(7) . . ?
Cl6 Fe6 S5 113.04(7) . . ?
S6 Fe6 S5 104.25(6) . . ?
Cl6 Fe6 S7 117.42(7) . . ?
S6 Fe6 S7 103.18(6) . . ?
S5 Fe6 S7 103.88(6) . . ?
Cl6 Fe6 Fe5 142.04(6) . . ?
S6 Fe6 Fe5 53.21(5) . . ?
S5 Fe6 Fe5 52.93(4) . . ?
S7 Fe6 Fe5 100.53(5) . . ?
Cl6 Fe6 Fe7 145.67(6) . . ?
S6 Fe6 Fe7 100.61(5) . . ?
S5 Fe6 Fe7 52.89(4) . . ?
S7 Fe6 Fe7 52.93(4) . . ?
Fe5 Fe6 Fe7 60.06(3) . . ?
Cl6 Fe6 Fe8 146.10(6) . . ?
S6 Fe6 Fe8 52.52(4) . . ?
S5 Fe6 Fe8 100.79(5) . . ?
S7 Fe6 Fe8 52.71(4) . . ?
Fe5 Fe6 Fe8 60.17(3) . . ?
Fe7 Fe6 Fe8 60.19(3) . . ?
Cl7 Fe7 S8 114.23(7) . . ?
Cl7 Fe7 S5 114.42(7) . . ?
S8 Fe7 S5 103.71(6) . . ?
Cl7 Fe7 S7 115.65(7) . . ?
S8 Fe7 S7 103.51(7) . . ?
S5 Fe7 S7 103.86(6) . . ?
Cl7 Fe7 Fe5 144.11(7) . . ?
S8 Fe7 Fe5 52.97(4) . . ?
S5 Fe7 Fe5 52.78(4) . . ?
S7 Fe7 Fe5 100.24(5) . . ?
Cl7 Fe7 Fe6 145.33(6) . . ?
S8 Fe7 Fe6 100.43(5) . . ?
S5 Fe7 Fe6 52.89(4) . . ?
S7 Fe7 Fe6 52.92(4) . . ?
Fe5 Fe7 Fe6 59.71(3) . . ?
Cl7 Fe7 Fe8 144.88(6) . . ?
S8 Fe7 Fe8 52.80(5) . . ?
S5 Fe7 Fe8 100.69(5) . . ?
S7 Fe7 Fe8 52.65(4) . . ?
Fe5 Fe7 Fe8 60.01(3) . . ?
Fe6 Fe7 Fe8 60.07(3) . . ?
Cl8 Fe8 S6 113.23(7) . . ?
Cl8 Fe8 S7 118.80(7) . . ?
S6 Fe8 S7 103.28(6) . . ?
Cl8 Fe8 S8 112.98(8) . . ?
S6 Fe8 S8 103.79(6) . . ?
S7 Fe8 S8 103.12(6) . . ?
Cl8 Fe8 Fe5 141.14(6) . . ?
S6 Fe8 Fe5 52.91(5) . . ?
S7 Fe8 Fe5 100.05(5) . . ?
S8 Fe8 Fe5 52.72(5) . . ?
Cl8 Fe8 Fe6 147.09(7) . . ?
S6 Fe8 Fe6 52.53(4) . . ?
S7 Fe8 Fe6 52.80(4) . . ?
S8 Fe8 Fe6 99.77(5) . . ?
Fe5 Fe8 Fe6 59.50(3) . . ?
Cl8 Fe8 Fe7 146.33(6) . . ?
S6 Fe8 Fe7 100.25(5) . . ?
S7 Fe8 Fe7 52.75(4) . . ?
S8 Fe8 Fe7 52.30(5) . . ?
Fe5 Fe8 Fe7 59.69(3) . . ?
Fe6 Fe8 Fe7 59.74(3) . . ?
Fe5 S5 Fe7 74.21(5) . . ?
Fe5 S5 Fe6 73.91(5) . . ?
Fe7 S5 Fe6 74.22(5) . . ?
Fe8 S6 Fe6 74.95(5) . . ?
Fe8 S6 Fe5 74.58(5) . . ?
Fe6 S6 Fe5 73.98(5) . . ?
Fe8 S7 Fe6 74.49(5) . . ?
Fe8 S7 Fe7 74.59(5) . . ?
Fe6 S7 Fe7 74.14(5) . . ?
Fe7 S8 Fe5 74.44(5) . . ?
Fe7 S8 Fe8 74.90(5) . . ?
Fe5 S8 Fe8 74.43(5) . . ?
C7 N1 C1 109.9(4) . . ?
C7 N1 C4 111.7(4) . . ?
C1 N1 C4 106.6(4) . . ?
C7 N1 C10 109.1(4) . . ?
C1 N1 C10 110.7(4) . . ?
C4 N1 C10 108.8(4) . . ?
N1 C1 C2 117.1(5) . . ?
C3 C2 C1 110.7(5) . . ?
C5 C4 N1 116.6(5) . . ?
C4 C5 C6 108.8(5) . . ?
C8 C7 N1 116.8(4) . . ?
C7 C8 C9 108.8(5) . . ?
C11 C10 N1 116.3(5) . . ?
C12 C11 C10 115.5(5) . . ?
C19 N2 C16 108.8(4) . . ?
C19 N2 C22 111.7(4) . . ?
C16 N2 C22 108.2(4) . . ?
C19 N2 C13 108.2(4) . . ?
C16 N2 C13 110.8(4) . . ?
C22 N2 C13 109.1(4) . . ?
C14 C13 N2 116.2(4) . . ?
C15 C14 C13 110.2(5) . . ?
C17 C16 N2 116.0(4) . . ?
C18 C17 C16 110.8(5) . . ?
C20 C19 N2 115.7(5) . . ?
C19 C20 C21 108.5(6) . . ?
C23 C22 N2 116.1(5) . . ?
C24 C23 C22 109.3(5) . . ?
C31 N3 C25 110.7(5) . . ?
C31 N3 C34 109.4(5) . . ?
C25 N3 C34 110.2(5) . . ?
C31 N3 C28 107.9(5) . . ?
C25 N3 C28 109.7(5) . . ?
C34 N3 C28 108.9(5) . . ?
C26 C25 N3 122.5(7) . . ?
C25 C26 C27 118.8(9) . . ?
C29 C28 N3 119.8(7) . . ?
C28 C29 C30 115.5(8) . . ?
C32 C31 N3 123.7(7) . . ?
C31 C32 C33 117.2(8) . . ?
C35 C34 N3 119.6(7) . . ?
C34 C35 C36 114.9(7) . . ?
C43 N4 C46 111.4(7) . . ?
C43 N4 C40 109.6(6) . . ?
C46 N4 C40 111.7(6) . . ?
C43 N4 C37 109.5(5) . . ?
C46 N4 C37 106.0(6) . . ?
C40 N4 C37 108.6(6) . . ?
C38 C37 N4 121.7(8) . . ?
C37 C38 C39 113.2(10) . . ?
C41 C40 N4 120.0(8) . . ?
C40 C41 C42 116.5(8) . . ?
C44 C43 N4 128.0(10) . . ?
C43 C44 C45 125.0(11) . . ?
C47 C46 N4 125.2(10) . . ?
C46 C47 C48 121.1(12) . . ?
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 Cl1 2.205(2) . ?
Fe1 S4 2.286(2) . ?
Fe1 S1 2.287(2) . ?
Fe1 S2 2.307(2) . ?
Fe1 Fe3 2.7688(11) . ?
Fe1 Fe4 2.7699(11) . ?
Fe1 Fe2 2.7893(11) . ?
Fe2 Cl2 2.208(2) . ?
Fe2 S2 2.284(2) . ?
Fe2 S3 2.289(2) . ?
Fe2 S1 2.291(2) . ?
Fe2 Fe3 2.7681(11) . ?
Fe2 Fe4 2.7712(11) . ?
Fe3 Cl3 2.213(2) . ?
Fe3 S4 2.274(2) . ?
Fe3 S1 2.292(2) . ?
Fe3 S3 2.293(2) . ?
Fe3 Fe4 2.7530(11) . ?
Fe4 Cl4 2.210(2) . ?
Fe4 S3 2.271(2) . ?
Fe4 S4 2.289(2) . ?
Fe4 S2 2.300(2) . ?
Fe5 Cl5 2.197(2) . ?
Fe5 S5 2.281(2) . ?
Fe5 S8 2.285(2) . ?
Fe5 S6 2.289(2) . ?
Fe5 Fe6 2.7473(11) . ?
Fe5 Fe7 2.7569(11) . ?
Fe5 Fe8 2.7661(11) . ?
Fe6 Cl6 2.210(2) . ?
Fe6 S6 2.277(2) . ?
Fe6 S5 2.288(2) . ?
Fe6 S7 2.290(2) . ?
Fe6 Fe7 2.7615(11) . ?
Fe6 Fe8 2.7707(11) . ?
Fe7 Cl7 2.212(2) . ?
Fe7 S8 2.273(2) . ?
Fe7 S5 2.288(2) . ?
Fe7 S7 2.291(2) . ?
Fe7 Fe8 2.7740(11) . ?
Fe8 Cl8 2.212(2) . ?
Fe8 S6 2.277(2) . ?
Fe8 S7 2.288(2) . ?
Fe8 S8 2.289(2) . ?
N1 C7 1.510(7) . ?
N1 C1 1.514(7) . ?
N1 C4 1.525(6) . ?
N1 C10 1.526(7) . ?
C1 C2 1.517(8) . ?
C2 C3 1.511(8) . ?
C4 C5 1.501(8) . ?
C5 C6 1.528(8) . ?
C7 C8 1.503(8) . ?
C8 C9 1.536(8) . ?
C10 C11 1.523(8) . ?
C11 C12 1.509(9) . ?
N2 C19 1.518(7) . ?
N2 C16 1.520(7) . ?
N2 C22 1.526(7) . ?
N2 C13 1.528(7) . ?
C13 C14 1.513(8) . ?
C14 C15 1.512(8) . ?
C16 C17 1.515(7) . ?
C17 C18 1.508(8) . ?
C19 C20 1.505(9) . ?
C20 C21 1.525(9) . ?
C22 C23 1.519(8) . ?
C23 C24 1.507(8) . ?
N3 C31 1.491(7) . ?
N3 C25 1.497(8) . ?
N3 C34 1.518(8) . ?
N3 C28 1.528(8) . ?
C25 C26 1.405(10) . ?
C26 C27 1.464(9) . ?
C28 C29 1.421(10) . ?
C29 C30 1.476(9) . ?
C31 C32 1.419(10) . ?
C32 C33 1.476(10) . ?
C34 C35 1.427(9) . ?
C35 C36 1.496(9) . ?
N4 C43 1.481(9) . ?
N4 C46 1.486(9) . ?
N4 C40 1.496(8) . ?
N4 C37 1.540(9) . ?
C37 C38 1.394(12) . ?
C38 C39 1.478(11) . ?
C40 C41 1.425(11) . ?
C41 C42 1.471(11) . ?
C43 C44 1.323(11) . ?
C44 C45 1.434(11) . ?
C46 C47 1.332(13) . ?
C47 C48 1.514(13) . ?
