# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1e
_database_code_depnum_ccdc_archive 'CCDC 1015684'
_audit_update_record             
;
2015-01-06 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H46 Cl4 N2 Ni2 S8'
_chemical_formula_weight         1142.55

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(2)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   20.917(3)
_cell_length_b                   20.917(3)
_cell_length_c                   11.136(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4872.2(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    11277
_cell_measurement_theta_min      1.3768
_cell_measurement_theta_max      27.8944

_exptl_crystal_description       Prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_process_details   Crystalclear

_exptl_special_details           
; 
???? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            48004
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4297
_reflns_number_gt                3927
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Crystalclear
_computing_cell_refinement       Crystalclear
_computing_data_reduction        Crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0766P)²+9.5187P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4297
_refine_ls_number_parameters     304
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1535
_refine_ls_wR_factor_gt          0.1486
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.04666(2) 0.56906(2) 0.03309(5) 0.03262(19) Uani 1 1 d . . .
S1 S 0.14789(5) 0.58506(5) 0.12238(11) 0.0415(3) Uani 1 1 d . . .
S2 S 0.09723(6) 0.58182(5) -0.15754(11) 0.0436(3) Uani 1 1 d . . .
S3 S -0.01080(5) 0.58599(5) 0.21733(10) 0.0394(3) Uani 1 1 d . . .
S4 S -0.05403(5) 0.54668(5) -0.05742(10) 0.0359(3) Uani 1 1 d . . .
N1 N 0.03268(16) 0.66746(16) 0.0167(3) 0.0381(8) Uani 1 1 d . . .
C1 C 0.1911(2) 0.61934(19) 0.0040(5) 0.0416(10) Uani 1 1 d . . .
C2 C 0.2498(2) 0.6505(2) 0.0275(5) 0.0517(13) Uani 1 1 d . . .
H2 H 0.2644 0.6538 0.1081 0.062 Uiso 1 1 calc R . .
C3 C 0.2860(2) 0.6758(2) -0.0624(6) 0.0596(15) Uani 1 1 d . . .
H3 H 0.3246 0.6974 -0.0428 0.071 Uiso 1 1 calc R . .
C4 C 0.2680(2) 0.6708(2) -0.1801(6) 0.0624(17) Uani 1 1 d . . .
H4 H 0.2947 0.6874 -0.2419 0.075 Uiso 1 1 calc R . .
C5 C 0.2103(2) 0.6412(2) -0.2088(5) 0.0526(13) Uani 1 1 d . . .
H5 H 0.1971 0.6375 -0.2901 0.063 Uiso 1 1 calc R . .
C6 C 0.1721(2) 0.61723(19) -0.1166(5) 0.0427(10) Uani 1 1 d . . .
C7 C 0.0513(2) 0.6538(2) -0.1957(4) 0.0492(11) Uani 1 1 d . . .
H7A H 0.0746 0.6780 -0.2582 0.059 Uiso 1 1 calc R . .
H7B H 0.0096 0.6408 -0.2298 0.059 Uiso 1 1 calc R . .
C8 C 0.0398(2) 0.6967(2) -0.0898(5) 0.0449(11) Uani 1 1 d . . .
C9 C 0.0332(2) 0.7632(2) -0.1004(6) 0.0578(14) Uani 1 1 d . . .
H9 H 0.0392 0.7835 -0.1759 0.069 Uiso 1 1 calc R . .
C10 C 0.0174(2) 0.7998(2) 0.0022(6) 0.0600(15) Uani 1 1 d . . .
C11 C 0.0104(2) 0.7685(2) 0.1081(5) 0.0519(12) Uani 1 1 d . . .
H11 H -0.0002 0.7918 0.1786 0.062 Uiso 1 1 calc R . .
C12 C 0.0185(2) 0.7030(2) 0.1142(5) 0.0441(11) Uani 1 1 d . . .
C13 C 0.0086(3) 0.8732(3) -0.0054(7) 0.0763(18) Uani 1 1 d . . .
H13 H -0.0104 0.8858 0.0734 0.092 Uiso 1 1 calc R . .
C14 C -0.0424(3) 0.8897(3) -0.0994(6) 0.0713(16) Uani 1 1 d . . .
H14A H -0.0498 0.9360 -0.0994 0.107 Uiso 1 1 calc R . .
H14B H -0.0823 0.8675 -0.0798 0.107 Uiso 1 1 calc R . .
H14C H -0.0277 0.8763 -0.1790 0.107 Uiso 1 1 calc R . .
C15 C 0.0658(3) 0.9071(3) -0.0131(7) 0.080(2) Uani 1 1 d . . .
H15A H 0.0939 0.8946 0.0533 0.121 Uiso 1 1 calc R . .
H15B H 0.0570 0.9530 -0.0084 0.121 Uiso 1 1 calc R . .
H15C H 0.0868 0.8974 -0.0897 0.121 Uiso 1 1 calc R . .
C16 C 0.0137(2) 0.6687(2) 0.2320(4) 0.0441(11) Uani 1 1 d . . .
H16A H -0.0174 0.6914 0.2836 0.053 Uiso 1 1 calc R . .
H16B H 0.0558 0.6702 0.2725 0.053 Uiso 1 1 calc R . .
C17 C -0.09127(19) 0.59442(19) 0.1661(4) 0.0380(9) Uani 1 1 d . . .
C18 C -0.1370(2) 0.6193(2) 0.2449(5) 0.0479(11) Uani 1 1 d . . .
H18 H -0.1244 0.6330 0.3227 0.057 Uiso 1 1 calc R . .
C19 C -0.2008(2) 0.6241(2) 0.2106(5) 0.0553(13) Uani 1 1 d . . .
H19 H -0.2314 0.6430 0.2628 0.066 Uiso 1 1 calc R . .
C20 C -0.2187(2) 0.6012(2) 0.1005(6) 0.0571(13) Uani 1 1 d . . .
H20 H -0.2623 0.6037 0.0770 0.069 Uiso 1 1 calc R . .
C21 C -0.1744(2) 0.5745(2) 0.0226(5) 0.0480(11) Uani 1 1 d . . .
H21 H -0.1884 0.5570 -0.0515 0.058 Uiso 1 1 calc R . .
C22 C -0.10893(19) 0.57306(19) 0.0517(4) 0.0374(10) Uani 1 1 d . . .
Cl1 Cl 0.9010(2) 0.7243(2) 0.7167(4) 0.0703(19) Uani 0.449(13) 1 d PD A 1
Cl2 Cl 0.8616(5) 0.7425(3) 0.9596(6) 0.107(3) Uani 0.449(13) 1 d PD A 1
C23 C 0.867(4) 0.6938(7) 0.840(3) 0.129(4) Uani 0.449(13) 1 d PD A 1
H23A H 0.8921 0.6556 0.8645 0.154 Uiso 0.449(13) 1 calc PR A 1
H23B H 0.8237 0.6791 0.8191 0.154 Uiso 0.449(13) 1 calc PR A 1
Cl1' Cl 0.8881(7) 0.7255(6) 0.7286(9) 0.256(7) Uani 0.551(13) 1 d PD A 2
Cl2' Cl 0.8176(5) 0.7551(2) 0.9424(6) 0.139(3) Uani 0.551(13) 1 d PD A 2
C23' C 0.863(3) 0.7032(7) 0.865(3) 0.129(4) Uani 0.551(13) 1 d PD A 2
H23C H 0.9012 0.6932 0.9140 0.154 Uiso 0.551(13) 1 calc PR A 2
H23D H 0.8385 0.6630 0.8557 0.154 Uiso 0.551(13) 1 calc PR A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Ni1 N1 2.087(3) . ?
Ni1 S1 2.3631(12) . ?
Ni1 S4 2.3812(11) . ?
Ni1 S2 2.3868(13) . ?
Ni1 S3 2.4039(13) . ?
Ni1 S4 2.4409(11) 5_565 ?
S1 C1 1.751(5) . ?
S2 C6 1.791(5) . ?
S2 C7 1.835(5) . ?
S3 C17 1.786(4) . ?
S3 C16 1.812(4) . ?
S4 C22 1.760(4) . ?
S4 Ni1 2.4409(11) 5_565 ?
N1 C8 1.342(6) . ?
N1 C12 1.348(6) . ?
C1 C6 1.401(7) . ?
C1 C2 1.415(6) . ?
C2 C3 1.362(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.368(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(7) . ?
C5 H5 0.9500 . ?
C7 C8 1.501(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.403(6) . ?
C9 C10 1.414(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.357(8) . ?
C10 C13 1.548(7) . ?
C11 C12 1.383(6) . ?
C11 H11 0.9500 . ?
C12 C16 1.498(7) . ?
C13 C15 1.393(8) . ?
C13 C14 1.535(8) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.399(6) . ?
C17 C22 1.400(6) . ?
C18 C19 1.391(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.368(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.407(6) . ?
C21 H21 0.9500 . ?
Cl1 C23 1.672(15) . ?
Cl2 C23 1.680(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
Cl1' C23' 1.672(14) . ?
Cl2' C23' 1.681(16) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?

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
N1 Ni1 S1 91.30(10) . . ?
N1 Ni1 S4 91.89(10) . . ?
S1 Ni1 S4 176.78(4) . . ?
N1 Ni1 S2 82.76(11) . . ?
S1 Ni1 S2 87.78(5) . . ?
S4 Ni1 S2 92.15(4) . . ?
N1 Ni1 S3 81.91(11) . . ?
S1 Ni1 S3 93.90(4) . . ?
S4 Ni1 S3 87.02(4) . . ?
S2 Ni1 S3 164.61(4) . . ?
N1 Ni1 S4 175.38(10) . 5_565 ?
S1 Ni1 S4 92.14(4) . 5_565 ?
S4 Ni1 S4 84.71(4) . 5_565 ?
S2 Ni1 S4 100.47(4) . 5_565 ?
S3 Ni1 S4 94.76(4) . 5_565 ?
C1 S1 Ni1 101.73(16) . . ?
C6 S2 C7 100.2(2) . . ?
C6 S2 Ni1 101.98(17) . . ?
C7 S2 Ni1 93.76(16) . . ?
C17 S3 C16 101.6(2) . . ?
C17 S3 Ni1 102.31(15) . . ?
C16 S3 Ni1 94.36(16) . . ?
C22 S4 Ni1 102.90(15) . . ?
C22 S4 Ni1 106.00(14) . 5_565 ?
Ni1 S4 Ni1 95.28(4) . 5_565 ?
C8 N1 C12 119.0(4) . . ?
C8 N1 Ni1 120.7(3) . . ?
C12 N1 Ni1 120.2(3) . . ?
C6 C1 C2 116.0(4) . . ?
C6 C1 S1 124.2(3) . . ?
C2 C1 S1 119.8(4) . . ?
C3 C2 C1 121.7(6) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 121.5(5) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 119.4(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 119.2(5) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C1 122.1(4) . . ?
C5 C6 S2 117.6(4) . . ?
C1 C6 S2 120.3(3) . . ?
C8 C7 S2 113.1(3) . . ?
C8 C7 H7A 109.0 . . ?
S2 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
S2 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N1 C8 C9 121.0(5) . . ?
N1 C8 C7 116.1(4) . . ?
C9 C8 C7 122.9(5) . . ?
C8 C9 C10 119.5(5) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 117.8(4) . . ?
C11 C10 C13 120.9(6) . . ?
C9 C10 C13 121.4(6) . . ?
C10 C11 C12 120.5(5) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
N1 C12 C11 122.2(5) . . ?
N1 C12 C16 117.2(4) . . ?
C11 C12 C16 120.6(5) . . ?
C15 C13 C14 116.2(6) . . ?
C15 C13 C10 114.0(5) . . ?
C14 C13 C10 110.1(5) . . ?
C15 C13 H13 105.2 . . ?
C14 C13 H13 105.2 . . ?
C10 C13 H13 105.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 S3 113.4(3) . . ?
C12 C16 H16A 108.9 . . ?
S3 C16 H16A 108.9 . . ?
C12 C16 H16B 108.9 . . ?
S3 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C18 C17 C22 120.6(4) . . ?
C18 C17 S3 118.8(4) . . ?
C22 C17 S3 120.5(3) . . ?
C19 C18 C17 120.7(5) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 118.8(5) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C19 C20 C21 121.3(5) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C22 121.0(5) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C21 117.3(4) . . ?
C17 C22 S4 123.8(3) . . ?
C21 C22 S4 118.9(4) . . ?
Cl1 C23 Cl2 116.7(17) . . ?
Cl1 C23 H23A 108.1 . . ?
Cl2 C23 H23A 108.1 . . ?
Cl1 C23 H23B 108.1 . . ?
Cl2 C23 H23B 108.1 . . ?
H23A C23 H23B 107.3 . . ?
Cl1' C23' Cl2' 117.6(16) . . ?
Cl1' C23' H23C 107.9 . . ?
Cl2' C23' H23C 107.9 . . ?
Cl1' C23' H23D 107.9 . . ?
Cl2' C23' H23D 107.9 . . ?
H23C C23' H23D 107.2 . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ni1 S1 C1 -65.76(18) . . . . ?
S4 Ni1 S1 C1 105.7(8) . . . . ?
S2 Ni1 S1 C1 16.94(15) . . . . ?
S3 Ni1 S1 C1 -147.74(15) . . . . ?
S4 Ni1 S1 C1 117.34(15) 5_565 . . . ?
N1 Ni1 S2 C6 75.86(17) . . . . ?
S1 Ni1 S2 C6 -15.73(14) . . . . ?
S4 Ni1 S2 C6 167.49(14) . . . . ?
S3 Ni1 S2 C6 80.9(2) . . . . ?
S4 Ni1 S2 C6 -107.49(14) 5_565 . . . ?
N1 Ni1 S2 C7 -25.42(19) . . . . ?
S1 Ni1 S2 C7 -117.01(17) . . . . ?
S4 Ni1 S2 C7 66.21(17) . . . . ?
S3 Ni1 S2 C7 -20.4(2) . . . . ?
S4 Ni1 S2 C7 151.23(17) 5_565 . . . ?
N1 Ni1 S3 C17 76.41(17) . . . . ?
S1 Ni1 S3 C17 167.17(14) . . . . ?
S4 Ni1 S3 C17 -15.92(14) . . . . ?
S2 Ni1 S3 C17 71.3(2) . . . . ?
S4 Ni1 S3 C17 -100.36(14) 5_565 . . . ?
N1 Ni1 S3 C16 -26.49(18) . . . . ?
S1 Ni1 S3 C16 64.27(16) . . . . ?
S4 Ni1 S3 C16 -118.82(16) . . . . ?
S2 Ni1 S3 C16 -31.6(2) . . . . ?
S4 Ni1 S3 C16 156.74(16) 5_565 . . . ?
N1 Ni1 S4 C22 -69.10(17) . . . . ?
S1 Ni1 S4 C22 119.5(8) . . . . ?
S2 Ni1 S4 C22 -151.92(14) . . . . ?
S3 Ni1 S4 C22 12.70(14) . . . . ?
S4 Ni1 S4 C22 107.76(14) 5_565 . . . ?
N1 Ni1 S4 Ni1 -176.86(11) . . . 5_565 ?
S1 Ni1 S4 Ni1 11.7(8) . . . 5_565 ?
S2 Ni1 S4 Ni1 100.32(4) . . . 5_565 ?
S3 Ni1 S4 Ni1 -95.06(4) . . . 5_565 ?
S4 Ni1 S4 Ni1 0.0 5_565 . . 5_565 ?
S1 Ni1 N1 C8 103.2(3) . . . . ?
S4 Ni1 N1 C8 -76.4(3) . . . . ?
S2 Ni1 N1 C8 15.6(3) . . . . ?
S3 Ni1 N1 C8 -163.1(3) . . . . ?
S4 Ni1 N1 C8 -118.9(13) 5_565 . . . ?
S1 Ni1 N1 C12 -74.5(3) . . . . ?
S4 Ni1 N1 C12 106.0(3) . . . . ?
S2 Ni1 N1 C12 -162.1(3) . . . . ?
S3 Ni1 N1 C12 19.3(3) . . . . ?
S4 Ni1 N1 C12 63.5(15) 5_565 . . . ?
Ni1 S1 C1 C6 -16.5(4) . . . . ?
Ni1 S1 C1 C2 164.8(3) . . . . ?
C6 C1 C2 C3 -1.0(6) . . . . ?
S1 C1 C2 C3 177.7(4) . . . . ?
C1 C2 C3 C4 -1.8(7) . . . . ?
C2 C3 C4 C5 2.4(7) . . . . ?
C3 C4 C5 C6 -0.1(7) . . . . ?
C4 C5 C6 C1 -2.9(6) . . . . ?
C4 C5 C6 S2 178.1(3) . . . . ?
C2 C1 C6 C5 3.4(6) . . . . ?
S1 C1 C6 C5 -175.3(3) . . . . ?
C2 C1 C6 S2 -177.7(3) . . . . ?
S1 C1 C6 S2 3.7(5) . . . . ?
C7 S2 C6 C5 -73.5(4) . . . . ?
Ni1 S2 C6 C5 -169.6(3) . . . . ?
C7 S2 C6 C1 107.5(4) . . . . ?
Ni1 S2 C6 C1 11.4(4) . . . . ?
C6 S2 C7 C8 -65.4(4) . . . . ?
Ni1 S2 C7 C8 37.5(3) . . . . ?
C12 N1 C8 C9 0.4(6) . . . . ?
Ni1 N1 C8 C9 -177.3(3) . . . . ?
C12 N1 C8 C7 -176.1(4) . . . . ?
Ni1 N1 C8 C7 6.2(5) . . . . ?
S2 C7 C8 N1 -33.1(5) . . . . ?
S2 C7 C8 C9 150.4(4) . . . . ?
N1 C8 C9 C10 -1.3(7) . . . . ?
C7 C8 C9 C10 175.0(4) . . . . ?
C8 C9 C10 C11 1.1(7) . . . . ?
C8 C9 C10 C13 -179.2(4) . . . . ?
C9 C10 C11 C12 0.0(7) . . . . ?
C13 C10 C11 C12 -179.8(4) . . . . ?
C8 N1 C12 C11 0.7(6) . . . . ?
Ni1 N1 C12 C11 178.4(3) . . . . ?
C8 N1 C12 C16 -177.5(4) . . . . ?
Ni1 N1 C12 C16 0.2(5) . . . . ?
C10 C11 C12 N1 -0.9(7) . . . . ?
C10 C11 C12 C16 177.2(4) . . . . ?
C11 C10 C13 C15 103.5(7) . . . . ?
C9 C10 C13 C15 -76.2(8) . . . . ?
C11 C10 C13 C14 -123.9(6) . . . . ?
C9 C10 C13 C14 56.3(7) . . . . ?
N1 C12 C16 S3 -28.6(5) . . . . ?
C11 C12 C16 S3 153.2(4) . . . . ?
C17 S3 C16 C12 -67.5(4) . . . . ?
Ni1 S3 C16 C12 36.0(3) . . . . ?
C16 S3 C17 C18 -68.5(4) . . . . ?
Ni1 S3 C17 C18 -165.6(3) . . . . ?
C16 S3 C17 C22 115.2(4) . . . . ?
Ni1 S3 C17 C22 18.0(4) . . . . ?
C22 C17 C18 C19 -0.9(7) . . . . ?
S3 C17 C18 C19 -177.2(4) . . . . ?
C17 C18 C19 C20 3.2(7) . . . . ?
C18 C19 C20 C21 -1.1(8) . . . . ?
C19 C20 C21 C22 -3.3(8) . . . . ?
C18 C17 C22 C21 -3.4(6) . . . . ?
S3 C17 C22 C21 172.9(3) . . . . ?
C18 C17 C22 S4 175.1(3) . . . . ?
S3 C17 C22 S4 -8.7(5) . . . . ?
C20 C21 C22 C17 5.5(6) . . . . ?
C20 C21 C22 S4 -173.1(4) . . . . ?
Ni1 S4 C22 C17 -6.2(4) . . . . ?
Ni1 S4 C22 C17 93.3(3) 5_565 . . . ?
Ni1 S4 C22 C21 172.2(3) . . . . ?
Ni1 S4 C22 C21 -88.3(3) 5_565 . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.084
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2a
_database_code_depnum_ccdc_archive 'CCDC 1015685'
_audit_update_record             
;
2015-01-06 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H15 Fe2 N Ni O5 S4'
_chemical_formula_weight         696.02

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'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.660(3)
_cell_length_b                   14.108(3)
_cell_length_c                   14.217(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.75(3)
_cell_angle_gamma                90.00
_cell_volume                     2940.2(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7772
_cell_measurement_theta_min      2.4560
_cell_measurement_theta_max      27.9664

_exptl_crystal_description       Prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    1.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
???? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            23189
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5179
_reflns_number_gt                4098
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0784P)²+38.3391P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5179
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0849
_refine_ls_wR_factor_ref         0.2376
_refine_ls_wR_factor_gt          0.2312
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.27385(8) 0.34850(9) 0.26584(9) 0.0366(3) Uani 1 1 d . . .
Fe1 Fe 0.20070(9) 0.47328(10) 0.35779(11) 0.0397(4) Uani 1 1 d . . .
Fe2 Fe 0.36475(10) 0.49495(11) 0.29119(11) 0.0443(4) Uani 1 1 d . . .
S1 S 0.06219(16) 0.40754(19) 0.3348(2) 0.0444(6) Uani 1 1 d . . .
S2 S 0.24949(16) 0.33503(18) 0.41776(18) 0.0402(6) Uani 1 1 d . . .
S3 S 0.38406(18) 0.2456(2) 0.22627(19) 0.0471(7) Uani 1 1 d . . .
S4 S 0.30299(17) 0.44647(19) 0.15214(18) 0.0434(6) Uani 1 1 d . . .
O1 O 0.1581(8) 0.5971(7) 0.5150(7) 0.086(3) Uani 1 1 d . . .
O2 O 0.1699(6) 0.6316(7) 0.2287(7) 0.074(3) Uani 1 1 d . . .
O3 O 0.3862(7) 0.5122(8) 0.4943(7) 0.086(3) Uani 1 1 d . . .
O4 O 0.3874(6) 0.6939(7) 0.2483(8) 0.078(3) Uani 1 1 d . . .
O5 O 0.5541(6) 0.4378(8) 0.2666(9) 0.095(4) Uani 1 1 d . . .
N1 N 0.1823(6) 0.2582(6) 0.2052(6) 0.0397(19) Uani 1 1 d . . .
C1 C 0.1765(8) 0.5472(8) 0.4542(9) 0.052(3) Uani 1 1 d . . .
C2 C 0.1856(7) 0.5675(8) 0.2775(9) 0.051(3) Uani 1 1 d . . .
C3 C 0.3705(9) 0.5008(9) 0.4158(9) 0.060(3) Uani 1 1 d . . .
C4 C 0.3802(8) 0.6177(9) 0.2681(8) 0.052(3) Uani 1 1 d . . .
C5 C 0.4794(8) 0.4589(8) 0.2769(9) 0.055(3) Uani 1 1 d . . .
C6 C 0.0667(6) 0.2933(7) 0.3865(7) 0.040(2) Uani 1 1 d . . .
C7 C -0.0112(8) 0.2382(8) 0.3919(8) 0.053(3) Uani 1 1 d . . .
H7 H -0.0684 0.2621 0.3706 0.064 Uiso 1 1 calc R . .
C8 C -0.0043(10) 0.1478(9) 0.4289(9) 0.067(4) Uani 1 1 d . . .
H8 H -0.0571 0.1089 0.4325 0.081 Uiso 1 1 calc R . .
C9 C 0.0817(8) 0.1124(8) 0.4618(8) 0.053(3) Uani 1 1 d . . .
H9 H 0.0872 0.0494 0.4848 0.063 Uiso 1 1 calc R . .
C10 C 0.1547(8) 0.1702(8) 0.4595(8) 0.052(3) Uani 1 1 d . . .
H10 H 0.2114 0.1479 0.4840 0.062 Uiso 1 1 calc R . .
C11 C 0.1501(7) 0.2629(7) 0.4218(7) 0.039(2) Uani 1 1 d . . .
C12 C 0.0582(7) 0.3771(8) 0.2081(7) 0.049(3) Uani 1 1 d . . .
H12A H -0.0056 0.3829 0.1851 0.059 Uiso 1 1 calc R . .
H12B H 0.0953 0.4238 0.1734 0.059 Uiso 1 1 calc R . .
C13 C 0.0922(7) 0.2791(8) 0.1858(7) 0.045(2) Uani 1 1 d . . .
C14 C 0.0333(8) 0.2109(9) 0.1476(8) 0.054(3) Uani 1 1 d . . .
H14 H -0.0297 0.2243 0.1388 0.065 Uiso 1 1 calc R . .
C15 C 0.0659(11) 0.1293(10) 0.1245(10) 0.074(4) Uani 1 1 d . . .
H15 H 0.0264 0.0850 0.0946 0.089 Uiso 1 1 calc R . .
C16 C 0.1539(10) 0.1036(9) 0.1408(9) 0.065(3) Uani 1 1 d . . .
H16 H 0.1752 0.0422 0.1249 0.078 Uiso 1 1 calc R . .
C17 C 0.2126(8) 0.1713(8) 0.1820(7) 0.050(3) Uani 1 1 d . . .
C18 C 0.3088(8) 0.1452(8) 0.2026(10) 0.060(3) Uani 1 1 d . . .
H18A H 0.3328 0.1094 0.1484 0.072 Uiso 1 1 calc R . .
H18B H 0.3104 0.1024 0.2579 0.072 Uiso 1 1 calc R . .
C19 C 0.4117(7) 0.2907(9) 0.1131(7) 0.049(3) Uani 1 1 d . . .
C20 C 0.4674(8) 0.2366(10) 0.0549(8) 0.062(3) Uani 1 1 d . . .
H20 H 0.4869 0.1754 0.0745 0.074 Uiso 1 1 calc R . .
C21 C 0.4938(10) 0.2714(12) -0.0303(10) 0.075(4) Uani 1 1 d . . .
H21 H 0.5318 0.2347 -0.0698 0.089 Uiso 1 1 calc R . .
C22 C 0.4654(10) 0.3593(12) -0.0584(9) 0.077(4) Uani 1 1 d . . .
H22 H 0.4832 0.3832 -0.1179 0.093 Uiso 1 1 calc R . .
C23 C 0.4102(8) 0.4147(10) -0.0004(8) 0.062(3) Uani 1 1 d . . .
H23 H 0.3927 0.4769 -0.0190 0.074 Uiso 1 1 calc R . .
C24 C 0.3814(7) 0.3777(8) 0.0842(7) 0.045(2) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Ni1 N1 2.033(8) . ?
Ni1 S4 2.174(3) . ?
Ni1 S2 2.202(3) . ?
Ni1 S3 2.249(3) . ?
Ni1 Fe1 2.4484(19) . ?
Ni1 Fe2 2.4825(19) . ?
Fe1 C1 1.762(12) . ?
Fe1 C2 1.764(12) . ?
Fe1 S2 2.242(3) . ?
Fe1 S1 2.252(3) . ?
Fe1 Fe2 2.614(2) . ?
Fe2 C5 1.771(12) . ?
Fe2 C3 1.774(13) . ?
Fe2 C4 1.777(12) . ?
Fe2 S4 2.269(3) . ?
S1 C6 1.773(10) . ?
S1 C12 1.851(11) . ?
S2 C11 1.778(10) . ?
S3 C19 1.782(11) . ?
S3 C18 1.824(13) . ?
S4 C24 1.796(11) . ?
O1 C1 1.150(14) . ?
O2 C2 1.162(13) . ?
O3 C3 1.149(14) . ?
O4 C4 1.117(14) . ?
O5 C5 1.145(14) . ?
N1 C17 1.346(13) . ?
N1 C13 1.378(13) . ?
C6 C11 1.383(14) . ?
C6 C7 1.385(14) . ?
C7 C8 1.383(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.429(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.346(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.415(14) . ?
C10 H10 0.9500 . ?
C12 C13 1.504(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.399(15) . ?
C14 C15 1.291(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.36(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.408(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.484(16) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.366(16) . ?
C19 C20 1.398(15) . ?
C20 C21 1.368(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.37(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.401(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(16) . ?
C23 H23 0.9500 . ?

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
N1 Ni1 S4 102.6(2) . . ?
N1 Ni1 S2 104.3(2) . . ?
S4 Ni1 S2 145.12(12) . . ?
N1 Ni1 S3 87.8(3) . . ?
S4 Ni1 S3 94.34(11) . . ?
S2 Ni1 S3 108.42(11) . . ?
N1 Ni1 Fe1 112.7(2) . . ?
S4 Ni1 Fe1 91.81(9) . . ?
S2 Ni1 Fe1 57.35(8) . . ?
S3 Ni1 Fe1 156.74(10) . . ?
N1 Ni1 Fe2 158.9(2) . . ?
S4 Ni1 Fe2 57.88(9) . . ?
S2 Ni1 Fe2 91.32(9) . . ?
S3 Ni1 Fe2 100.81(10) . . ?
Fe1 Ni1 Fe2 64.03(6) . . ?
C1 Fe1 C2 91.9(5) . . ?
C1 Fe1 S2 106.6(4) . . ?
C2 Fe1 S2 159.8(4) . . ?
C1 Fe1 S1 99.6(4) . . ?
C2 Fe1 S1 96.4(4) . . ?
S2 Fe1 S1 88.83(11) . . ?
C1 Fe1 Ni1 159.2(4) . . ?
C2 Fe1 Ni1 104.4(4) . . ?
S2 Fe1 Ni1 55.79(8) . . ?
S1 Fe1 Ni1 91.53(9) . . ?
C1 Fe1 Fe2 114.1(4) . . ?
C2 Fe1 Fe2 77.6(3) . . ?
S2 Fe1 Fe2 87.08(8) . . ?
S1 Fe1 Fe2 145.84(10) . . ?
Ni1 Fe1 Fe2 58.62(6) . . ?
C5 Fe2 C3 95.5(6) . . ?
C5 Fe2 C4 97.8(5) . . ?
C3 Fe2 C4 97.7(6) . . ?
C5 Fe2 S4 100.5(4) . . ?
C3 Fe2 S4 153.8(4) . . ?
C4 Fe2 S4 100.5(4) . . ?
C5 Fe2 Ni1 104.6(4) . . ?
C3 Fe2 Ni1 101.7(4) . . ?
C4 Fe2 Ni1 148.6(4) . . ?
S4 Fe2 Ni1 54.22(8) . . ?
C5 Fe2 Fe1 152.5(4) . . ?
C3 Fe2 Fe1 71.1(4) . . ?
C4 Fe2 Fe1 107.5(4) . . ?
S4 Fe2 Fe1 85.52(9) . . ?
Ni1 Fe2 Fe1 57.35(5) . . ?
C6 S1 C12 101.1(5) . . ?
C6 S1 Fe1 106.6(3) . . ?
C12 S1 Fe1 104.7(3) . . ?
C11 S2 Ni1 103.0(3) . . ?
C11 S2 Fe1 104.6(3) . . ?
Ni1 S2 Fe1 66.86(9) . . ?
C19 S3 C18 104.8(6) . . ?
C19 S3 Ni1 99.6(4) . . ?
C18 S3 Ni1 96.5(4) . . ?
C24 S4 Ni1 100.9(4) . . ?
C24 S4 Fe2 112.4(3) . . ?
Ni1 S4 Fe2 67.90(9) . . ?
C17 N1 C13 117.7(9) . . ?
C17 N1 Ni1 117.2(7) . . ?
C13 N1 Ni1 125.2(7) . . ?
O1 C1 Fe1 177.3(12) . . ?
O2 C2 Fe1 174.7(10) . . ?
O3 C3 Fe2 169.6(11) . . ?
O4 C4 Fe2 175.7(12) . . ?
O5 C5 Fe2 178.2(13) . . ?
C11 C6 C7 122.1(10) . . ?
C11 C6 S1 117.4(7) . . ?
C7 C6 S1 120.4(8) . . ?
C8 C7 C6 118.9(11) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C7 C8 C9 120.4(11) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 118.6(11) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 C11 122.3(11) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C6 C11 C10 117.5(10) . . ?
C6 C11 S2 122.1(8) . . ?
C10 C11 S2 120.4(8) . . ?
C13 C12 S1 114.3(7) . . ?
C13 C12 H12A 108.7 . . ?
S1 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
S1 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
N1 C13 C14 121.1(10) . . ?
N1 C13 C12 118.3(9) . . ?
C14 C13 C12 120.6(10) . . ?
C15 C14 C13 118.9(12) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 123.3(12) . . ?
C14 C15 H15 118.3 . . ?
C16 C15 H15 118.3 . . ?
C15 C16 C17 117.7(12) . . ?
C15 C16 H16 121.2 . . ?
C17 C16 H16 121.2 . . ?
N1 C17 C16 121.2(11) . . ?
N1 C17 C18 119.6(10) . . ?
C16 C17 C18 119.2(11) . . ?
C17 C18 S3 114.5(8) . . ?
C17 C18 H18A 108.6 . . ?
S3 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
S3 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C24 C19 C20 120.2(11) . . ?
C24 C19 S3 121.1(8) . . ?
C20 C19 S3 118.7(10) . . ?
C21 C20 C19 120.2(13) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 119.7(13) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.7(13) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 119.1(14) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C19 C24 C23 120.0(11) . . ?
C19 C24 S4 122.1(8) . . ?
C23 C24 S4 117.9(10) . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ni1 Fe1 C1 128.0(11) . . . . ?
S4 Ni1 Fe1 C1 -127.5(11) . . . . ?
S2 Ni1 Fe1 C1 35.1(11) . . . . ?
S3 Ni1 Fe1 C1 -22.1(12) . . . . ?
Fe2 Ni1 Fe1 C1 -74.9(11) . . . . ?
N1 Ni1 Fe1 C2 -91.6(5) . . . . ?
S4 Ni1 Fe1 C2 12.8(4) . . . . ?
S2 Ni1 Fe1 C2 175.5(4) . . . . ?
S3 Ni1 Fe1 C2 118.2(4) . . . . ?
Fe2 Ni1 Fe1 C2 65.4(4) . . . . ?
N1 Ni1 Fe1 S2 92.9(3) . . . . ?
S4 Ni1 Fe1 S2 -162.65(12) . . . . ?
S3 Ni1 Fe1 S2 -57.3(3) . . . . ?
Fe2 Ni1 Fe1 S2 -110.03(10) . . . . ?
N1 Ni1 Fe1 S1 5.4(3) . . . . ?
S4 Ni1 Fe1 S1 109.80(11) . . . . ?
S2 Ni1 Fe1 S1 -87.55(12) . . . . ?
S3 Ni1 Fe1 S1 -144.8(3) . . . . ?
Fe2 Ni1 Fe1 S1 162.42(10) . . . . ?
N1 Ni1 Fe1 Fe2 -157.1(3) . . . . ?
S4 Ni1 Fe1 Fe2 -52.62(9) . . . . ?
S2 Ni1 Fe1 Fe2 110.03(10) . . . . ?
S3 Ni1 Fe1 Fe2 52.8(3) . . . . ?
N1 Ni1 Fe2 C5 -116.9(8) . . . . ?
S4 Ni1 Fe2 C5 -92.5(4) . . . . ?
S2 Ni1 Fe2 C5 104.9(4) . . . . ?
S3 Ni1 Fe2 C5 -4.1(4) . . . . ?
Fe1 Ni1 Fe2 C5 157.2(4) . . . . ?
N1 Ni1 Fe2 C3 144.3(8) . . . . ?
S4 Ni1 Fe2 C3 168.6(5) . . . . ?
S2 Ni1 Fe2 C3 6.0(5) . . . . ?
S3 Ni1 Fe2 C3 -103.0(5) . . . . ?
Fe1 Ni1 Fe2 C3 58.3(5) . . . . ?
N1 Ni1 Fe2 C4 17.2(10) . . . . ?
S4 Ni1 Fe2 C4 41.6(7) . . . . ?
S2 Ni1 Fe2 C4 -121.0(7) . . . . ?
S3 Ni1 Fe2 C4 130.0(7) . . . . ?
Fe1 Ni1 Fe2 C4 -68.7(7) . . . . ?
N1 Ni1 Fe2 S4 -24.4(7) . . . . ?
S2 Ni1 Fe2 S4 -162.63(12) . . . . ?
S3 Ni1 Fe2 S4 88.34(12) . . . . ?
Fe1 Ni1 Fe2 S4 -110.32(10) . . . . ?
N1 Ni1 Fe2 Fe1 85.9(7) . . . . ?
S4 Ni1 Fe2 Fe1 110.32(10) . . . . ?
S2 Ni1 Fe2 Fe1 -52.30(8) . . . . ?
S3 Ni1 Fe2 Fe1 -161.34(10) . . . . ?
C1 Fe1 Fe2 C5 103.6(9) . . . . ?
C2 Fe1 Fe2 C5 -170.0(9) . . . . ?
S2 Fe1 Fe2 C5 -3.3(8) . . . . ?
S1 Fe1 Fe2 C5 -86.9(8) . . . . ?
Ni1 Fe1 Fe2 C5 -54.4(8) . . . . ?
C1 Fe1 Fe2 C3 39.7(6) . . . . ?
C2 Fe1 Fe2 C3 126.2(6) . . . . ?
S2 Fe1 Fe2 C3 -67.2(5) . . . . ?
S1 Fe1 Fe2 C3 -150.8(5) . . . . ?
Ni1 Fe1 Fe2 C3 -118.2(5) . . . . ?
C1 Fe1 Fe2 C4 -52.6(6) . . . . ?
C2 Fe1 Fe2 C4 33.8(6) . . . . ?
S2 Fe1 Fe2 C4 -159.5(4) . . . . ?
S1 Fe1 Fe2 C4 116.9(4) . . . . ?
Ni1 Fe1 Fe2 C4 149.4(4) . . . . ?
C1 Fe1 Fe2 S4 -152.3(4) . . . . ?
C2 Fe1 Fe2 S4 -65.8(4) . . . . ?
S2 Fe1 Fe2 S4 100.81(11) . . . . ?
S1 Fe1 Fe2 S4 17.2(2) . . . . ?
Ni1 Fe1 Fe2 S4 49.74(8) . . . . ?
C1 Fe1 Fe2 Ni1 158.0(4) . . . . ?
C2 Fe1 Fe2 Ni1 -115.6(4) . . . . ?
S2 Fe1 Fe2 Ni1 51.07(8) . . . . ?
S1 Fe1 Fe2 Ni1 -32.53(17) . . . . ?
C1 Fe1 S1 C6 -100.7(5) . . . . ?
C2 Fe1 S1 C6 166.4(5) . . . . ?
S2 Fe1 S1 C6 6.0(4) . . . . ?
Ni1 Fe1 S1 C6 61.7(4) . . . . ?
Fe2 Fe1 S1 C6 89.0(4) . . . . ?
C1 Fe1 S1 C12 152.7(5) . . . . ?
C2 Fe1 S1 C12 59.7(5) . . . . ?
S2 Fe1 S1 C12 -100.7(4) . . . . ?
Ni1 Fe1 S1 C12 -44.9(4) . . . . ?
Fe2 Fe1 S1 C12 -17.6(4) . . . . ?
N1 Ni1 S2 C11 -7.4(4) . . . . ?
S4 Ni1 S2 C11 132.0(4) . . . . ?
S3 Ni1 S2 C11 -99.9(3) . . . . ?
Fe1 Ni1 S2 C11 100.6(3) . . . . ?
Fe2 Ni1 S2 C11 158.2(3) . . . . ?
N1 Ni1 S2 Fe1 -108.0(3) . . . . ?
S4 Ni1 S2 Fe1 31.4(2) . . . . ?
S3 Ni1 S2 Fe1 159.51(11) . . . . ?
Fe2 Ni1 S2 Fe1 57.65(7) . . . . ?
C1 Fe1 S2 C11 94.2(5) . . . . ?
C2 Fe1 S2 C11 -110.9(11) . . . . ?
S1 Fe1 S2 C11 -5.5(3) . . . . ?
Ni1 Fe1 S2 C11 -98.1(3) . . . . ?
Fe2 Fe1 S2 C11 -151.5(3) . . . . ?
C1 Fe1 S2 Ni1 -167.7(4) . . . . ?
C2 Fe1 S2 Ni1 -12.8(11) . . . . ?
S1 Fe1 S2 Ni1 92.64(10) . . . . ?
Fe2 Fe1 S2 Ni1 -53.43(7) . . . . ?
N1 Ni1 S3 C19 90.2(4) . . . . ?
S4 Ni1 S3 C19 -12.2(4) . . . . ?
S2 Ni1 S3 C19 -165.4(4) . . . . ?
Fe1 Ni1 S3 C19 -117.1(4) . . . . ?
Fe2 Ni1 S3 C19 -70.3(4) . . . . ?
N1 Ni1 S3 C18 -16.0(5) . . . . ?
S4 Ni1 S3 C18 -118.5(4) . . . . ?
S2 Ni1 S3 C18 88.3(4) . . . . ?
Fe1 Ni1 S3 C18 136.6(5) . . . . ?
Fe2 Ni1 S3 C18 -176.6(4) . . . . ?
N1 Ni1 S4 C24 -78.9(4) . . . . ?
S2 Ni1 S4 C24 141.3(3) . . . . ?
S3 Ni1 S4 C24 9.8(3) . . . . ?
Fe1 Ni1 S4 C24 167.4(3) . . . . ?
Fe2 Ni1 S4 C24 109.9(3) . . . . ?
N1 Ni1 S4 Fe2 171.2(3) . . . . ?
S2 Ni1 S4 Fe2 31.5(2) . . . . ?
S3 Ni1 S4 Fe2 -100.05(10) . . . . ?
Fe1 Ni1 S4 Fe2 57.51(7) . . . . ?
C5 Fe2 S4 C24 7.5(6) . . . . ?
C3 Fe2 S4 C24 -119.0(11) . . . . ?
C4 Fe2 S4 C24 107.5(5) . . . . ?
Ni1 Fe2 S4 C24 -93.1(4) . . . . ?
Fe1 Fe2 S4 C24 -145.5(4) . . . . ?
C5 Fe2 S4 Ni1 100.6(4) . . . . ?
C3 Fe2 S4 Ni1 -25.9(11) . . . . ?
C4 Fe2 S4 Ni1 -159.4(4) . . . . ?
Fe1 Fe2 S4 Ni1 -52.37(7) . . . . ?
S4 Ni1 N1 C17 105.3(7) . . . . ?
S2 Ni1 N1 C17 -97.1(7) . . . . ?
S3 Ni1 N1 C17 11.4(7) . . . . ?
Fe1 Ni1 N1 C17 -157.3(7) . . . . ?
Fe2 Ni1 N1 C17 126.3(7) . . . . ?
S4 Ni1 N1 C13 -74.5(8) . . . . ?
S2 Ni1 N1 C13 83.1(8) . . . . ?
S3 Ni1 N1 C13 -168.5(8) . . . . ?
Fe1 Ni1 N1 C13 22.9(8) . . . . ?
Fe2 Ni1 N1 C13 -53.5(12) . . . . ?
C2 Fe1 C1 O1 40(25) . . . . ?
S2 Fe1 C1 O1 -148(25) . . . . ?
S1 Fe1 C1 O1 -57(26) . . . . ?
Ni1 Fe1 C1 O1 -178(100) . . . . ?
Fe2 Fe1 C1 O1 117(25) . . . . ?
C1 Fe1 C2 O2 -42(12) . . . . ?
S2 Fe1 C2 O2 162(11) . . . . ?
S1 Fe1 C2 O2 58(12) . . . . ?
Ni1 Fe1 C2 O2 151(12) . . . . ?
Fe2 Fe1 C2 O2 -156(12) . . . . ?
C5 Fe2 C3 O3 48(8) . . . . ?
C4 Fe2 C3 O3 -50(8) . . . . ?
S4 Fe2 C3 O3 176(7) . . . . ?
Ni1 Fe2 C3 O3 155(8) . . . . ?
Fe1 Fe2 C3 O3 -156(8) . . . . ?
C5 Fe2 C4 O4 106(15) . . . . ?
C3 Fe2 C4 O4 -158(15) . . . . ?
S4 Fe2 C4 O4 3(15) . . . . ?
Ni1 Fe2 C4 O4 -30(15) . . . . ?
Fe1 Fe2 C4 O4 -85(15) . . . . ?
C3 Fe2 C5 O5 -110(38) . . . . ?
C4 Fe2 C5 O5 -11(38) . . . . ?
S4 Fe2 C5 O5 91(38) . . . . ?
Ni1 Fe2 C5 O5 146(38) . . . . ?
Fe1 Fe2 C5 O5 -169(38) . . . . ?
C12 S1 C6 C11 103.9(8) . . . . ?
Fe1 S1 C6 C11 -5.3(9) . . . . ?
C12 S1 C6 C7 -77.1(9) . . . . ?
Fe1 S1 C6 C7 173.8(8) . . . . ?
C11 C6 C7 C8 -3.9(17) . . . . ?
S1 C6 C7 C8 177.1(9) . . . . ?
C6 C7 C8 C9 0.7(18) . . . . ?
C7 C8 C9 C10 2.7(18) . . . . ?
C8 C9 C10 C11 -2.9(18) . . . . ?
C7 C6 C11 C10 3.6(15) . . . . ?
S1 C6 C11 C10 -177.4(8) . . . . ?
C7 C6 C11 S2 -178.2(8) . . . . ?
S1 C6 C11 S2 0.8(12) . . . . ?
C9 C10 C11 C6 -0.1(16) . . . . ?
C9 C10 C11 S2 -178.3(9) . . . . ?
Ni1 S2 C11 C6 -65.0(9) . . . . ?
Fe1 S2 C11 C6 4.1(9) . . . . ?
Ni1 S2 C11 C10 113.1(8) . . . . ?
Fe1 S2 C11 C10 -177.8(8) . . . . ?
C6 S1 C12 C13 -20.4(8) . . . . ?
Fe1 S1 C12 C13 90.2(7) . . . . ?
C17 N1 C13 C14 3.0(14) . . . . ?
Ni1 N1 C13 C14 -177.2(8) . . . . ?
C17 N1 C13 C12 -177.9(9) . . . . ?
Ni1 N1 C13 C12 1.9(13) . . . . ?
S1 C12 C13 N1 -63.5(11) . . . . ?
S1 C12 C13 C14 115.6(10) . . . . ?
N1 C13 C14 C15 -4.7(17) . . . . ?
C12 C13 C14 C15 176.2(11) . . . . ?
C13 C14 C15 C16 4(2) . . . . ?
C14 C15 C16 C17 -2(2) . . . . ?
C13 N1 C17 C16 -0.9(15) . . . . ?
Ni1 N1 C17 C16 179.2(8) . . . . ?
C13 N1 C17 C18 -179.2(10) . . . . ?
Ni1 N1 C17 C18 0.9(13) . . . . ?
C15 C16 C17 N1 0.5(17) . . . . ?
C15 C16 C17 C18 178.8(12) . . . . ?
N1 C17 C18 S3 -17.0(14) . . . . ?
C16 C17 C18 S3 164.6(9) . . . . ?
C19 S3 C18 C17 -80.4(10) . . . . ?
Ni1 S3 C18 C17 21.3(9) . . . . ?
C18 S3 C19 C24 112.5(9) . . . . ?
Ni1 S3 C19 C24 13.1(9) . . . . ?
C18 S3 C19 C20 -69.3(10) . . . . ?
Ni1 S3 C19 C20 -168.7(8) . . . . ?
C24 C19 C20 C21 1.7(18) . . . . ?
S3 C19 C20 C21 -176.5(10) . . . . ?
C19 C20 C21 C22 0(2) . . . . ?
C20 C21 C22 C23 1(2) . . . . ?
C21 C22 C23 C24 -3(2) . . . . ?
C20 C19 C24 C23 -3.8(16) . . . . ?
S3 C19 C24 C23 174.4(8) . . . . ?
C20 C19 C24 S4 175.3(8) . . . . ?
S3 C19 C24 S4 -6.5(13) . . . . ?
C22 C23 C24 C19 4.3(17) . . . . ?
C22 C23 C24 S4 -174.8(10) . . . . ?
Ni1 S4 C24 C19 -4.4(9) . . . . ?
Fe2 S4 C24 C19 66.0(9) . . . . ?
Ni1 S4 C24 C23 174.7(8) . . . . ?
Fe2 S4 C24 C23 -114.8(8) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.247 -0.250 0.271 278 77 ' '
2 0.753 0.250 0.657 277 77 ' '
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.156
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2b
_database_code_depnum_ccdc_archive 'CCDC 1015686'
_audit_update_record             
;
2015-01-06 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H19 Cl2 Fe2 N Ni O6 S4'
_chemical_formula_weight         810.97

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'
S S 0.1246 0.1234 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Pc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   10.806(4)
_cell_length_b                   9.836(4)
_cell_length_c                   14.282(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.674(6)
_cell_angle_gamma                90.00
_cell_volume                     1496.5(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    5740
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      27.8

_exptl_crystal_description       Prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    2.080
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6812
_exptl_absorpt_correction_T_max  0.7885
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 14.22
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            18577
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         27.81
_reflns_number_total             6825
_reflns_number_gt                6043
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(8)
_refine_ls_number_reflns         6825
_refine_ls_number_parameters     380
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0451
_refine_ls_wR_factor_gt          0.0448
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.28782(3) 0.67246(4) 0.48976(3) 0.01260(9) Uani 1 1 d . . .
Fe2 Fe 0.50831(4) 0.65621(4) 0.59340(3) 0.01404(10) Uani 1 1 d . . .
Ni1 Ni 0.37070(3) 0.85245(3) 0.60427(2) 0.01129(8) Uani 1 1 d . . .
S1 S 0.33591(6) 0.88514(7) 0.44875(5) 0.01261(15) Uani 1 1 d . . .
S2 S 0.08935(6) 0.74421(7) 0.49335(5) 0.01344(15) Uani 1 1 d . . .
S3 S 0.50923(6) 1.00978(7) 0.67330(5) 0.01324(15) Uani 1 1 d . . .
S4 S 0.41264(7) 0.70610(7) 0.72013(5) 0.01432(15) Uani 1 1 d . . .
O1 O 0.2171(2) 0.4986(2) 0.32234(14) 0.0266(5) Uani 1 1 d . . .
O2 O 0.26596(19) 0.4313(2) 0.60508(15) 0.0247(5) Uani 1 1 d . . .
O3 O 0.52266(19) 0.6382(2) 0.39089(14) 0.0236(5) Uani 1 1 d . . .
O4 O 0.59780(19) 0.3826(2) 0.65056(15) 0.0263(5) Uani 1 1 d . . .
O5 O 0.7555(2) 0.7838(2) 0.63206(18) 0.0335(6) Uani 1 1 d . . .
O6 O -0.02776(18) 1.2272(2) 0.73406(14) 0.0191(5) Uani 1 1 d . . .
N1 N 0.2340(2) 0.9633(2) 0.65174(15) 0.0115(5) Uani 1 1 d . . .
C1 C 0.2470(3) 0.5693(3) 0.3860(2) 0.0161(6) Uani 1 1 d . . .
C2 C 0.2799(3) 0.5283(3) 0.5631(2) 0.0171(6) Uani 1 1 d . . .
C3 C 0.4939(3) 0.6465(3) 0.4662(2) 0.0196(7) Uani 1 1 d . . .
C4 C 0.5637(3) 0.4896(3) 0.6258(2) 0.0178(6) Uani 1 1 d . . .
C5 C 0.6568(3) 0.7356(3) 0.6198(2) 0.0203(7) Uani 1 1 d . . .
C6 C 0.1903(2) 0.9758(3) 0.42975(18) 0.0119(6) Uani 1 1 d . . .
C7 C 0.1863(3) 1.1103(3) 0.3991(2) 0.0164(6) Uani 1 1 d . . .
H7 H 0.2604 1.1533 0.3863 0.020 Uiso 1 1 calc R . .
C8 C 0.0741(3) 1.1817(3) 0.3873(2) 0.0200(7) Uani 1 1 d . . .
H8 H 0.0721 1.2740 0.3675 0.024 Uiso 1 1 calc R . .
C9 C -0.0361(3) 1.1187(3) 0.4042(2) 0.0192(7) Uani 1 1 d . . .
H9 H -0.1129 1.1678 0.3954 0.023 Uiso 1 1 calc R . .
C10 C -0.0326(3) 0.9842(3) 0.43402(19) 0.0164(6) Uani 1 1 d . . .
H10 H -0.1072 0.9403 0.4447 0.020 Uiso 1 1 calc R . .
C11 C 0.0806(3) 0.9143(3) 0.44804(19) 0.0140(6) Uani 1 1 d . . .
C12 C 0.0795(3) 0.7767(3) 0.62033(19) 0.0139(6) Uani 1 1 d . . .
H12A H -0.0073 0.7586 0.6308 0.017 Uiso 1 1 calc R . .
H12B H 0.1360 0.7129 0.6606 0.017 Uiso 1 1 calc R . .
C13 C 0.1147(3) 0.9198(3) 0.65035(19) 0.0125(6) Uani 1 1 d . . .
C14 C 0.0214(3) 1.0034(3) 0.67695(19) 0.0141(6) Uani 1 1 d . . .
H14 H -0.0618 0.9705 0.6743 0.017 Uiso 1 1 calc R . .
C15 C 0.0529(3) 1.1357(3) 0.70745(19) 0.0150(6) Uani 1 1 d . . .
C16 C 0.1767(3) 1.1780(3) 0.71093(19) 0.0144(6) Uani 1 1 d . . .
H16 H 0.2013 1.2669 0.7326 0.017 Uiso 1 1 calc R . .
C17 C 0.2633(3) 1.0912(3) 0.68297(19) 0.0126(6) Uani 1 1 d . . .
C18 C 0.3951(2) 1.1427(3) 0.6829(2) 0.0160(6) Uani 1 1 d . . .
H18A H 0.4229 1.1942 0.7423 0.019 Uiso 1 1 calc R . .
H18B H 0.3936 1.2066 0.6291 0.019 Uiso 1 1 calc R . .
C19 C 0.5452(2) 0.9397(3) 0.79043(18) 0.0115(6) Uani 1 1 d . . .
C20 C 0.6120(2) 1.0179(3) 0.8629(2) 0.0172(7) Uani 1 1 d . . .
H20 H 0.6358 1.1082 0.8505 0.021 Uiso 1 1 calc R . .
C21 C 0.6438(3) 0.9633(3) 0.9536(2) 0.0196(7) Uani 1 1 d . . .
H21 H 0.6888 1.0163 1.0037 0.024 Uiso 1 1 calc R . .
C22 C 0.6092(3) 0.8307(3) 0.9705(2) 0.0206(7) Uani 1 1 d . . .
H22 H 0.6310 0.7934 1.0325 0.025 Uiso 1 1 calc R . .
C23 C 0.5436(3) 0.7523(3) 0.8987(2) 0.0182(7) Uani 1 1 d . . .
H23 H 0.5216 0.6615 0.9113 0.022 Uiso 1 1 calc R . .
C24 C 0.5094(2) 0.8063(3) 0.80682(19) 0.0129(6) Uani 1 1 d . . .
C25 C -0.1580(3) 1.1886(3) 0.7220(2) 0.0279(8) Uani 1 1 d . . .
H25A H -0.1680 1.1130 0.7648 0.042 Uiso 1 1 calc R . .
H25B H -0.1865 1.1602 0.6561 0.042 Uiso 1 1 calc R . .
H25C H -0.2082 1.2662 0.7368 0.042 Uiso 1 1 calc R . .
Cl1 Cl 0.90882(10) 0.44159(9) 0.54591(8) 0.0503(3) Uani 1 1 d . . .
Cl2 Cl 0.83730(12) 0.46286(11) 0.34024(8) 0.0669(4) Uani 1 1 d . . .
C26 C 0.8103(3) 0.5209(4) 0.4513(3) 0.0433(10) Uani 1 1 d . . .
H26A H 0.7217 0.5034 0.4570 0.052 Uiso 1 1 calc R . .
H26B H 0.8242 0.6204 0.4553 0.052 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C2 1.773(3) . ?
Fe1 C1 1.789(3) . ?
Fe1 S1 2.2565(11) . ?
Fe1 S2 2.2666(11) . ?
Fe1 C3 2.322(3) . ?
Fe1 Ni1 2.4737(8) . ?
Fe1 Fe2 2.5900(10) . ?
Fe2 C5 1.767(3) . ?
Fe2 C4 1.779(3) . ?
Fe2 C3 1.800(3) . ?
Fe2 S4 2.2835(11) . ?
Fe2 Ni1 2.4574(8) . ?
Ni1 N1 2.042(2) . ?
Ni1 S4 2.1825(10) . ?
Ni1 S1 2.2130(11) . ?
Ni1 S3 2.2609(9) . ?
S1 C6 1.789(3) . ?
S2 C11 1.790(3) . ?
S2 C12 1.862(3) . ?
S3 C19 1.790(3) . ?
S3 C18 1.818(3) . ?
S4 C24 1.778(3) . ?
O1 C1 1.147(3) . ?
O2 C2 1.151(3) . ?
O3 C3 1.171(3) . ?
O4 C4 1.151(3) . ?
O5 C5 1.154(3) . ?
O6 C15 1.351(3) . ?
O6 C25 1.440(3) . ?
N1 C17 1.354(3) . ?
N1 C13 1.355(3) . ?
C6 C7 1.393(4) . ?
C6 C11 1.394(4) . ?
C7 C8 1.386(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(4) . ?
C10 H10 0.9500 . ?
C12 C13 1.501(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.401(4) . ?
C14 C15 1.397(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(4) . ?
C16 C17 1.375(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.512(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.390(4) . ?
C19 C24 1.399(4) . ?
C20 C21 1.392(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.406(4) . ?
C23 H23 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
Cl1 C26 1.756(4) . ?
Cl2 C26 1.755(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?

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
C2 Fe1 C1 90.33(13) . . ?
C2 Fe1 S1 158.54(10) . . ?
C1 Fe1 S1 110.28(10) . . ?
C2 Fe1 S2 95.49(10) . . ?
C1 Fe1 S2 95.32(9) . . ?
S1 Fe1 S2 88.70(3) . . ?
C2 Fe1 C3 98.08(12) . . ?
C1 Fe1 C3 85.80(12) . . ?
S1 Fe1 C3 78.22(8) . . ?
S2 Fe1 C3 166.37(8) . . ?
C2 Fe1 Ni1 103.29(10) . . ?
C1 Fe1 Ni1 164.84(9) . . ?
S1 Fe1 Ni1 55.56(3) . . ?
S2 Fe1 Ni1 90.06(3) . . ?
C3 Fe1 Ni1 85.70(8) . . ?
C2 Fe1 Fe2 75.19(10) . . ?
C1 Fe1 Fe2 120.90(9) . . ?
S1 Fe1 Fe2 88.61(3) . . ?
S2 Fe1 Fe2 142.12(3) . . ?
C3 Fe1 Fe2 42.56(8) . . ?
Ni1 Fe1 Fe2 58.009(19) . . ?
C5 Fe2 C4 95.63(13) . . ?
C5 Fe2 C3 99.21(14) . . ?
C4 Fe2 C3 100.46(13) . . ?
C5 Fe2 S4 104.57(10) . . ?
C4 Fe2 S4 99.77(10) . . ?
C3 Fe2 S4 146.90(10) . . ?
C5 Fe2 Ni1 100.17(10) . . ?
C4 Fe2 Ni1 152.63(10) . . ?
C3 Fe2 Ni1 98.91(9) . . ?
S4 Fe2 Ni1 54.67(2) . . ?
C5 Fe2 Fe1 144.05(10) . . ?
C4 Fe2 Fe1 116.26(9) . . ?
C3 Fe2 Fe1 60.75(10) . . ?
S4 Fe2 Fe1 86.80(4) . . ?
Ni1 Fe2 Fe1 58.62(2) . . ?
N1 Ni1 S4 99.79(7) . . ?
N1 Ni1 S1 104.20(6) . . ?
S4 Ni1 S1 146.65(3) . . ?
N1 Ni1 S3 87.29(7) . . ?
S4 Ni1 S3 94.76(4) . . ?
S1 Ni1 S3 109.06(3) . . ?
N1 Ni1 Fe2 156.90(6) . . ?
S4 Ni1 Fe2 58.60(3) . . ?
S1 Ni1 Fe2 93.05(2) . . ?
S3 Ni1 Fe2 101.65(4) . . ?
N1 Ni1 Fe1 113.58(7) . . ?
S4 Ni1 Fe1 92.02(4) . . ?
S1 Ni1 Fe1 57.24(3) . . ?
S3 Ni1 Fe1 156.61(3) . . ?
Fe2 Ni1 Fe1 63.37(3) . . ?
C6 S1 Ni1 102.79(9) . . ?
C6 S1 Fe1 105.44(10) . . ?
Ni1 S1 Fe1 67.20(2) . . ?
C11 S2 C12 100.56(12) . . ?
C11 S2 Fe1 105.98(10) . . ?
C12 S2 Fe1 106.54(9) . . ?
C19 S3 C18 104.48(13) . . ?
C19 S3 Ni1 99.67(10) . . ?
C18 S3 Ni1 96.74(10) . . ?
C24 S4 Ni1 100.67(10) . . ?
C24 S4 Fe2 112.30(10) . . ?
Ni1 S4 Fe2 66.72(3) . . ?
C15 O6 C25 117.0(2) . . ?
C17 N1 C13 117.9(2) . . ?
C17 N1 Ni1 117.57(18) . . ?
C13 N1 Ni1 124.49(19) . . ?
O1 C1 Fe1 176.2(3) . . ?
O2 C2 Fe1 174.1(3) . . ?
O3 C3 Fe2 160.0(3) . . ?
O3 C3 Fe1 123.3(2) . . ?
Fe2 C3 Fe1 76.69(11) . . ?
O4 C4 Fe2 176.9(3) . . ?
O5 C5 Fe2 175.8(3) . . ?
C7 C6 C11 119.3(3) . . ?
C7 C6 S1 120.1(2) . . ?
C11 C6 S1 120.6(2) . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.5(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C6 120.9(3) . . ?
C10 C11 S2 120.4(2) . . ?
C6 C11 S2 118.6(2) . . ?
C13 C12 S2 112.71(19) . . ?
C13 C12 H12A 109.0 . . ?
S2 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
S2 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
N1 C13 C14 122.4(3) . . ?
N1 C13 C12 119.6(2) . . ?
C14 C13 C12 117.9(2) . . ?
C15 C14 C13 118.9(3) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
O6 C15 C16 116.9(3) . . ?
O6 C15 C14 125.0(3) . . ?
C16 C15 C14 118.1(3) . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
N1 C17 C16 122.7(3) . . ?
N1 C17 C18 118.7(2) . . ?
C16 C17 C18 118.6(2) . . ?
C17 C18 S3 114.19(19) . . ?
C17 C18 H18A 108.7 . . ?
S3 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
S3 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C24 121.2(3) . . ?
C20 C19 S3 119.1(2) . . ?
C24 C19 S3 119.6(2) . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 119.5(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 118.3(2) . . ?
C19 C24 S4 123.4(2) . . ?
C23 C24 S4 118.2(2) . . ?
O6 C25 H25A 109.5 . . ?
O6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Cl2 C26 Cl1 112.30(19) . . ?
Cl2 C26 H26A 109.1 . . ?
Cl1 C26 H26A 109.1 . . ?
Cl2 C26 H26B 109.1 . . ?
Cl1 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Fe1 Fe2 C5 -177.2(2) . . . . ?
C1 Fe1 Fe2 C5 101.5(2) . . . . ?
S1 Fe1 Fe2 C5 -11.41(17) . . . . ?
S2 Fe1 Fe2 C5 -97.49(18) . . . . ?
C3 Fe1 Fe2 C5 62.6(2) . . . . ?
Ni1 Fe1 Fe2 C5 -60.73(17) . . . . ?
C2 Fe1 Fe2 C4 32.74(15) . . . . ?
C1 Fe1 Fe2 C4 -48.55(15) . . . . ?
S1 Fe1 Fe2 C4 -161.47(11) . . . . ?
S2 Fe1 Fe2 C4 112.44(12) . . . . ?
C3 Fe1 Fe2 C4 -87.46(15) . . . . ?
Ni1 Fe1 Fe2 C4 149.20(11) . . . . ?
C2 Fe1 Fe2 C3 120.20(14) . . . . ?
C1 Fe1 Fe2 C3 38.91(15) . . . . ?
S1 Fe1 Fe2 C3 -74.01(11) . . . . ?
S2 Fe1 Fe2 C3 -160.10(11) . . . . ?
Ni1 Fe1 Fe2 C3 -123.34(11) . . . . ?
C2 Fe1 Fe2 S4 -66.57(10) . . . . ?
C1 Fe1 Fe2 S4 -147.86(11) . . . . ?
S1 Fe1 Fe2 S4 99.21(3) . . . . ?
S2 Fe1 Fe2 S4 13.13(5) . . . . ?
C3 Fe1 Fe2 S4 173.23(11) . . . . ?
Ni1 Fe1 Fe2 S4 49.89(2) . . . . ?
C2 Fe1 Fe2 Ni1 -116.46(10) . . . . ?
C1 Fe1 Fe2 Ni1 162.25(11) . . . . ?
S1 Fe1 Fe2 Ni1 49.32(3) . . . . ?
S2 Fe1 Fe2 Ni1 -36.76(4) . . . . ?
C3 Fe1 Fe2 Ni1 123.34(11) . . . . ?
C5 Fe2 Ni1 N1 -123.36(19) . . . . ?
C4 Fe2 Ni1 N1 0.9(3) . . . . ?
C3 Fe2 Ni1 N1 135.53(18) . . . . ?
S4 Fe2 Ni1 N1 -22.63(16) . . . . ?
Fe1 Fe2 Ni1 N1 87.99(16) . . . . ?
C5 Fe2 Ni1 S4 -100.73(10) . . . . ?
C4 Fe2 Ni1 S4 23.5(2) . . . . ?
C3 Fe2 Ni1 S4 158.16(10) . . . . ?
Fe1 Fe2 Ni1 S4 110.62(3) . . . . ?
C5 Fe2 Ni1 S1 97.92(10) . . . . ?
C4 Fe2 Ni1 S1 -137.8(2) . . . . ?
C3 Fe2 Ni1 S1 -3.18(10) . . . . ?
S4 Fe2 Ni1 S1 -161.35(3) . . . . ?
Fe1 Fe2 Ni1 S1 -50.73(3) . . . . ?
C5 Fe2 Ni1 S3 -12.25(10) . . . . ?
C4 Fe2 Ni1 S3 112.0(2) . . . . ?
C3 Fe2 Ni1 S3 -113.36(10) . . . . ?
S4 Fe2 Ni1 S3 88.48(4) . . . . ?
Fe1 Fe2 Ni1 S3 -160.90(3) . . . . ?
C5 Fe2 Ni1 Fe1 148.65(10) . . . . ?
C4 Fe2 Ni1 Fe1 -87.1(2) . . . . ?
C3 Fe2 Ni1 Fe1 47.54(10) . . . . ?
S4 Fe2 Ni1 Fe1 -110.62(3) . . . . ?
C2 Fe1 Ni1 N1 -91.89(12) . . . . ?
C1 Fe1 Ni1 N1 114.7(4) . . . . ?
S1 Fe1 Ni1 N1 92.15(7) . . . . ?
S2 Fe1 Ni1 N1 3.77(7) . . . . ?
C3 Fe1 Ni1 N1 170.81(10) . . . . ?
Fe2 Fe1 Ni1 N1 -154.68(7) . . . . ?
C2 Fe1 Ni1 S4 9.71(10) . . . . ?
C1 Fe1 Ni1 S4 -143.7(3) . . . . ?
S1 Fe1 Ni1 S4 -166.25(3) . . . . ?
S2 Fe1 Ni1 S4 105.37(3) . . . . ?
C3 Fe1 Ni1 S4 -87.59(8) . . . . ?
Fe2 Fe1 Ni1 S4 -53.07(3) . . . . ?
C2 Fe1 Ni1 S1 175.96(10) . . . . ?
C1 Fe1 Ni1 S1 22.6(3) . . . . ?
S2 Fe1 Ni1 S1 -88.38(3) . . . . ?
C3 Fe1 Ni1 S1 78.66(8) . . . . ?
Fe2 Fe1 Ni1 S1 113.18(3) . . . . ?
C2 Fe1 Ni1 S3 116.60(11) . . . . ?
C1 Fe1 Ni1 S3 -36.8(4) . . . . ?
S1 Fe1 Ni1 S3 -59.36(7) . . . . ?
S2 Fe1 Ni1 S3 -147.74(7) . . . . ?
C3 Fe1 Ni1 S3 19.30(10) . . . . ?
Fe2 Fe1 Ni1 S3 53.82(7) . . . . ?
C2 Fe1 Ni1 Fe2 62.79(10) . . . . ?
C1 Fe1 Ni1 Fe2 -90.6(3) . . . . ?
S1 Fe1 Ni1 Fe2 -113.18(3) . . . . ?
S2 Fe1 Ni1 Fe2 158.44(3) . . . . ?
C3 Fe1 Ni1 Fe2 -34.52(8) . . . . ?
N1 Ni1 S1 C6 -7.56(12) . . . . ?
S4 Ni1 S1 C6 127.18(10) . . . . ?
S3 Ni1 S1 C6 -99.61(10) . . . . ?
Fe2 Ni1 S1 C6 156.96(9) . . . . ?
Fe1 Ni1 S1 C6 101.58(10) . . . . ?
N1 Ni1 S1 Fe1 -109.14(7) . . . . ?
S4 Ni1 S1 Fe1 25.60(6) . . . . ?
S3 Ni1 S1 Fe1 158.81(3) . . . . ?
Fe2 Ni1 S1 Fe1 55.38(3) . . . . ?
C2 Fe1 S1 C6 -108.4(3) . . . . ?
C1 Fe1 S1 C6 88.50(13) . . . . ?
S2 Fe1 S1 C6 -6.68(9) . . . . ?
C3 Fe1 S1 C6 169.48(12) . . . . ?
Ni1 Fe1 S1 C6 -97.65(9) . . . . ?
Fe2 Fe1 S1 C6 -148.90(9) . . . . ?
C2 Fe1 S1 Ni1 -10.8(3) . . . . ?
C1 Fe1 S1 Ni1 -173.85(10) . . . . ?
S2 Fe1 S1 Ni1 90.96(3) . . . . ?
C3 Fe1 S1 Ni1 -92.87(8) . . . . ?
Fe2 Fe1 S1 Ni1 -51.25(2) . . . . ?
C2 Fe1 S2 C11 166.20(13) . . . . ?
C1 Fe1 S2 C11 -102.96(13) . . . . ?
S1 Fe1 S2 C11 7.29(9) . . . . ?
C3 Fe1 S2 C11 -8.9(4) . . . . ?
Ni1 Fe1 S2 C11 62.84(10) . . . . ?
Fe2 Fe1 S2 C11 93.34(10) . . . . ?
C2 Fe1 S2 C12 59.71(13) . . . . ?
C1 Fe1 S2 C12 150.55(13) . . . . ?
S1 Fe1 S2 C12 -99.20(9) . . . . ?
C3 Fe1 S2 C12 -115.3(4) . . . . ?
Ni1 Fe1 S2 C12 -43.65(9) . . . . ?
Fe2 Fe1 S2 C12 -13.15(10) . . . . ?
N1 Ni1 S3 C19 87.61(11) . . . . ?
S4 Ni1 S3 C19 -12.01(9) . . . . ?
S1 Ni1 S3 C19 -168.30(9) . . . . ?
Fe2 Ni1 S3 C19 -70.90(9) . . . . ?
Fe1 Ni1 S3 C19 -118.35(11) . . . . ?
N1 Ni1 S3 C18 -18.38(11) . . . . ?
S4 Ni1 S3 C18 -118.00(10) . . . . ?
S1 Ni1 S3 C18 85.71(10) . . . . ?
Fe2 Ni1 S3 C18 -176.89(9) . . . . ?
Fe1 Ni1 S3 C18 135.66(10) . . . . ?
N1 Ni1 S4 C24 -78.98(12) . . . . ?
S1 Ni1 S4 C24 145.35(10) . . . . ?
S3 Ni1 S4 C24 9.09(10) . . . . ?
Fe2 Ni1 S4 C24 109.83(10) . . . . ?
Fe1 Ni1 S4 C24 166.68(9) . . . . ?
N1 Ni1 S4 Fe2 171.19(6) . . . . ?
S1 Ni1 S4 Fe2 35.52(6) . . . . ?
S3 Ni1 S4 Fe2 -100.75(4) . . . . ?
Fe1 Ni1 S4 Fe2 56.84(3) . . . . ?
C5 Fe2 S4 C24 -0.12(14) . . . . ?
C4 Fe2 S4 C24 98.37(14) . . . . ?
C3 Fe2 S4 C24 -134.7(2) . . . . ?
Ni1 Fe2 S4 C24 -92.37(10) . . . . ?
Fe1 Fe2 S4 C24 -145.53(10) . . . . ?
C5 Fe2 S4 Ni1 92.25(10) . . . . ?
C4 Fe2 S4 Ni1 -169.26(9) . . . . ?
C3 Fe2 S4 Ni1 -42.29(18) . . . . ?
Fe1 Fe2 S4 Ni1 -53.16(2) . . . . ?
S4 Ni1 N1 C17 108.48(19) . . . . ?
S1 Ni1 N1 C17 -94.87(19) . . . . ?
S3 Ni1 N1 C17 14.11(19) . . . . ?
Fe2 Ni1 N1 C17 127.95(18) . . . . ?
Fe1 Ni1 N1 C17 -154.96(17) . . . . ?
S4 Ni1 N1 C13 -74.5(2) . . . . ?
S1 Ni1 N1 C13 82.2(2) . . . . ?
S3 Ni1 N1 C13 -168.8(2) . . . . ?
Fe2 Ni1 N1 C13 -55.0(3) . . . . ?
Fe1 Ni1 N1 C13 22.1(2) . . . . ?
C2 Fe1 C1 O1 30(4) . . . . ?
S1 Fe1 C1 O1 -156(4) . . . . ?
S2 Fe1 C1 O1 -66(4) . . . . ?
C3 Fe1 C1 O1 128(4) . . . . ?
Ni1 Fe1 C1 O1 -176(4) . . . . ?
Fe2 Fe1 C1 O1 103(4) . . . . ?
C1 Fe1 C2 O2 -38(3) . . . . ?
S1 Fe1 C2 O2 157(2) . . . . ?
S2 Fe1 C2 O2 57(3) . . . . ?
C3 Fe1 C2 O2 -124(3) . . . . ?
Ni1 Fe1 C2 O2 148(3) . . . . ?
Fe2 Fe1 C2 O2 -160(3) . . . . ?
C5 Fe2 C3 O3 29.4(8) . . . . ?
C4 Fe2 C3 O3 -68.1(8) . . . . ?
S4 Fe2 C3 O3 165.1(6) . . . . ?
Ni1 Fe2 C3 O3 131.3(7) . . . . ?
Fe1 Fe2 C3 O3 177.5(8) . . . . ?
C5 Fe2 C3 Fe1 -148.13(11) . . . . ?
C4 Fe2 C3 Fe1 114.35(11) . . . . ?
S4 Fe2 C3 Fe1 -12.5(2) . . . . ?
Ni1 Fe2 C3 Fe1 -46.22(7) . . . . ?
C2 Fe1 C3 O3 123.5(3) . . . . ?
C1 Fe1 C3 O3 33.7(3) . . . . ?
S1 Fe1 C3 O3 -78.0(3) . . . . ?
S2 Fe1 C3 O3 -61.5(5) . . . . ?
Ni1 Fe1 C3 O3 -133.7(3) . . . . ?
Fe2 Fe1 C3 O3 -179.0(3) . . . . ?
C2 Fe1 C3 Fe2 -57.56(13) . . . . ?
C1 Fe1 C3 Fe2 -147.29(13) . . . . ?
S1 Fe1 C3 Fe2 100.97(9) . . . . ?
S2 Fe1 C3 Fe2 117.5(3) . . . . ?
Ni1 Fe1 C3 Fe2 45.28(8) . . . . ?
C5 Fe2 C4 O4 99(5) . . . . ?
C3 Fe2 C4 O4 -160(5) . . . . ?
S4 Fe2 C4 O4 -6(5) . . . . ?
Ni1 Fe2 C4 O4 -26(5) . . . . ?
Fe1 Fe2 C4 O4 -98(5) . . . . ?
C4 Fe2 C5 O5 73(4) . . . . ?
C3 Fe2 C5 O5 -28(4) . . . . ?
S4 Fe2 C5 O5 175(4) . . . . ?
Ni1 Fe2 C5 O5 -129(4) . . . . ?
Fe1 Fe2 C5 O5 -80(4) . . . . ?
Ni1 S1 C6 C7 113.3(2) . . . . ?
Fe1 S1 C6 C7 -177.2(2) . . . . ?
Ni1 S1 C6 C11 -64.8(2) . . . . ?
Fe1 S1 C6 C11 4.8(2) . . . . ?
C11 C6 C7 C8 0.1(4) . . . . ?
S1 C6 C7 C8 -178.0(2) . . . . ?
C6 C7 C8 C9 -1.2(4) . . . . ?
C7 C8 C9 C10 0.6(4) . . . . ?
C8 C9 C10 C11 1.0(4) . . . . ?
C9 C10 C11 C6 -2.1(4) . . . . ?
C9 C10 C11 S2 176.2(2) . . . . ?
C7 C6 C11 C10 1.5(4) . . . . ?
S1 C6 C11 C10 179.6(2) . . . . ?
C7 C6 C11 S2 -176.7(2) . . . . ?
S1 C6 C11 S2 1.3(3) . . . . ?
C12 S2 C11 C10 -74.2(2) . . . . ?
Fe1 S2 C11 C10 175.0(2) . . . . ?
C12 S2 C11 C6 104.1(2) . . . . ?
Fe1 S2 C11 C6 -6.7(2) . . . . ?
C11 S2 C12 C13 -20.8(2) . . . . ?
Fe1 S2 C12 C13 89.6(2) . . . . ?
C17 N1 C13 C14 2.1(4) . . . . ?
Ni1 N1 C13 C14 -175.00(19) . . . . ?
C17 N1 C13 C12 -177.3(2) . . . . ?
Ni1 N1 C13 C12 5.6(3) . . . . ?
S2 C12 C13 N1 -65.5(3) . . . . ?
S2 C12 C13 C14 115.1(2) . . . . ?
N1 C13 C14 C15 -1.0(4) . . . . ?
C12 C13 C14 C15 178.4(2) . . . . ?
C25 O6 C15 C16 174.2(2) . . . . ?
C25 O6 C15 C14 -5.7(4) . . . . ?
C13 C14 C15 O6 179.2(2) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
O6 C15 C16 C17 -178.6(2) . . . . ?
C14 C15 C16 C17 1.3(4) . . . . ?
C13 N1 C17 C16 -1.4(4) . . . . ?
Ni1 N1 C17 C16 175.8(2) . . . . ?
C13 N1 C17 C18 -178.6(2) . . . . ?
Ni1 N1 C17 C18 -1.3(3) . . . . ?
C15 C16 C17 N1 -0.2(4) . . . . ?
C15 C16 C17 C18 176.9(2) . . . . ?
N1 C17 C18 S3 -17.1(3) . . . . ?
C16 C17 C18 S3 165.6(2) . . . . ?
C19 S3 C18 C17 -78.5(2) . . . . ?
Ni1 S3 C18 C17 23.3(2) . . . . ?
C18 S3 C19 C20 -69.1(2) . . . . ?
Ni1 S3 C19 C20 -168.7(2) . . . . ?
C18 S3 C19 C24 112.9(2) . . . . ?
Ni1 S3 C19 C24 13.3(2) . . . . ?
C24 C19 C20 C21 -0.2(4) . . . . ?
S3 C19 C20 C21 -178.1(2) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
C20 C21 C22 C23 -0.1(5) . . . . ?
C21 C22 C23 C24 -0.7(5) . . . . ?
C20 C19 C24 C23 -0.5(4) . . . . ?
S3 C19 C24 C23 177.4(2) . . . . ?
C20 C19 C24 S4 174.4(2) . . . . ?
S3 C19 C24 S4 -7.6(3) . . . . ?
C22 C23 C24 C19 1.0(4) . . . . ?
C22 C23 C24 S4 -174.3(2) . . . . ?
Ni1 S4 C24 C19 -3.1(3) . . . . ?
Fe2 S4 C24 C19 66.0(3) . . . . ?
Ni1 S4 C24 C23 171.9(2) . . . . ?
Fe2 S4 C24 C23 -119.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.81
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.074
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3b
_database_code_depnum_ccdc_archive 'CCDC 1015687'
_audit_update_record             
;
2015-01-06 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H17 Fe N O2 S4'
_chemical_formula_sum            'C21 H17 Fe N O2 S4'
_chemical_formula_weight         499.45

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'

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'

_cell_length_a                   18.7900(13)
_cell_length_b                   10.9143(9)
_cell_length_c                   20.023(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.749(3)
_cell_angle_gamma                90.00
_cell_volume                     4101.6(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    14330
_cell_measurement_theta_min      1.50
_cell_measurement_theta_max      28.00

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2048
_exptl_absorpt_coefficient_mu    1.161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7680
_exptl_absorpt_correction_T_max  0.8010
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            51207
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         27.92
_reflns_number_total             9796
_reflns_number_gt                8762
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0399P)²+0.3486P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9796
_refine_ls_number_parameters     525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0723
_refine_ls_wR_factor_gt          0.0703
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.815116(12) 0.07377(2) 0.120627(11) 0.01520(6) Uani 1 1 d . . .
Fe2 Fe 0.188392(11) 0.38675(2) 0.210696(11) 0.01420(6) Uani 1 1 d . . .
S1 S 0.92776(2) 0.01884(4) 0.09214(2) 0.02155(9) Uani 1 1 d . . .
S2 S 0.83681(2) -0.00039(4) 0.223289(19) 0.01777(9) Uani 1 1 d . . .
S3 S 0.78171(2) 0.10795(4) 0.013656(19) 0.01727(9) Uani 1 1 d . . .
S4 S 0.70275(2) 0.12915(4) 0.150507(19) 0.01851(9) Uani 1 1 d . . .
S5 S 0.10130(2) 0.50722(4) 0.25300(2) 0.01922(9) Uani 1 1 d . . .
S6 S 0.12779(2) 0.21930(4) 0.236653(18) 0.01525(8) Uani 1 1 d . . .
S7 S 0.23832(2) 0.55279(4) 0.16909(2) 0.01882(9) Uani 1 1 d . . .
S8 S 0.27379(2) 0.26348(4) 0.16677(2) 0.01839(9) Uani 1 1 d . . .
O1 O 0.73756(7) -0.45729(10) 0.04847(6) 0.0275(3) Uani 1 1 d . . .
O2 O 0.87075(8) 0.31813(12) 0.14731(8) 0.0425(4) Uani 1 1 d . . .
O3 O 0.02970(6) 0.34209(11) -0.06419(5) 0.0229(3) Uani 1 1 d . . .
O4 O 0.27632(6) 0.40005(12) 0.33395(6) 0.0281(3) Uani 1 1 d . . .
N1 N 0.78362(7) -0.09880(11) 0.09957(6) 0.0139(3) Uani 1 1 d . . .
N2 N 0.13251(7) 0.37937(11) 0.12200(6) 0.0139(3) Uani 1 1 d . . .
C1 C 0.95939(9) -0.06351(14) 0.16258(8) 0.0193(3) Uani 1 1 d . . .
C2 C 0.92048(9) -0.07583(14) 0.21965(8) 0.0192(3) Uani 1 1 d . . .
C3 C 0.94713(9) -0.14126(16) 0.27578(9) 0.0243(4) Uani 1 1 d . . .
H3 H 0.9195 -0.1491 0.3140 0.029 Uiso 1 1 calc R . .
C4 C 1.01377(10) -0.19410(16) 0.27500(9) 0.0285(4) Uani 1 1 d . . .
H4 H 1.0320 -0.2399 0.3124 0.034 Uiso 1 1 calc R . .
C5 C 1.05419(9) -0.17992(16) 0.21901(10) 0.0274(4) Uani 1 1 d . . .
H5 H 1.1008 -0.2135 0.2192 0.033 Uiso 1 1 calc R . .
C6 C 1.02751(9) -0.11786(15) 0.16337(9) 0.0235(4) Uani 1 1 d . . .
H6 H 1.0553 -0.1116 0.1251 0.028 Uiso 1 1 calc R . .
C7 C 0.77571(9) -0.13011(14) 0.21804(8) 0.0183(3) Uani 1 1 d . . .
H7A H 0.7925 -0.1948 0.2497 0.022 Uiso 1 1 calc R . .
H7B H 0.7278 -0.1036 0.2306 0.022 Uiso 1 1 calc R . .
C8 C 0.77158(8) -0.18027(14) 0.14831(7) 0.0153(3) Uani 1 1 d . . .
C9 C 0.75485(8) -0.30240(15) 0.13518(8) 0.0179(3) Uani 1 1 d . . .
H9 H 0.7458 -0.3576 0.1704 0.021 Uiso 1 1 calc R . .
C10 C 0.75178(8) -0.34144(14) 0.06880(8) 0.0184(3) Uani 1 1 d . . .
C11 C 0.76499(8) -0.25806(15) 0.01857(8) 0.0190(3) Uani 1 1 d . . .
H11 H 0.7636 -0.2833 -0.0269 0.023 Uiso 1 1 calc R . .
C12 C 0.78009(8) -0.13850(14) 0.03537(7) 0.0153(3) Uani 1 1 d . . .
C13 C 0.79642(9) -0.04593(14) -0.01712(8) 0.0188(3) Uani 1 1 d . . .
H13A H 0.7655 -0.0606 -0.0578 0.023 Uiso 1 1 calc R . .
H13B H 0.8466 -0.0547 -0.0292 0.023 Uiso 1 1 calc R . .
C14 C 0.68648(8) 0.11165(14) 0.01313(8) 0.0178(3) Uani 1 1 d . . .
C15 C 0.65388(9) 0.12811(14) 0.07375(8) 0.0173(3) Uani 1 1 d . . .
C16 C 0.57948(9) 0.14305(15) 0.07087(8) 0.0211(3) Uani 1 1 d . . .
H16 H 0.5557 0.1578 0.1109 0.025 Uiso 1 1 calc R . .
C17 C 0.54041(9) 0.13662(16) 0.01079(9) 0.0248(4) Uani 1 1 d . . .
H17 H 0.4901 0.1462 0.0101 0.030 Uiso 1 1 calc R . .
C18 C 0.57368(10) 0.11624(17) -0.04887(9) 0.0275(4) Uani 1 1 d . . .
H18 H 0.5463 0.1101 -0.0899 0.033 Uiso 1 1 calc R . .
C19 C 0.64695(9) 0.10501(16) -0.04767(8) 0.0239(4) Uani 1 1 d . . .
H19 H 0.6704 0.0928 -0.0881 0.029 Uiso 1 1 calc R . .
C20 C 0.71380(12) -0.54268(17) 0.09639(10) 0.0340(4) Uani 1 1 d . . .
H20A H 0.7505 -0.5521 0.1325 0.041 Uiso 1 1 calc R . .
H20B H 0.7049 -0.6221 0.0747 0.041 Uiso 1 1 calc R . .
H20C H 0.6697 -0.5126 0.1149 0.041 Uiso 1 1 calc R . .
C21 C 0.84826(10) 0.22164(16) 0.13765(9) 0.0258(4) Uani 1 1 d . . .
C22 C 0.03566(8) 0.40064(15) 0.27130(8) 0.0184(3) Uani 1 1 d . . .
C23 C 0.04719(8) 0.27436(15) 0.26878(8) 0.0180(3) Uani 1 1 d . . .
C24 C -0.00071(9) 0.19059(17) 0.29359(8) 0.0237(4) Uani 1 1 d . . .
H24 H 0.0095 0.1054 0.2928 0.028 Uiso 1 1 calc R . .
C25 C -0.06312(9) 0.23214(18) 0.31938(9) 0.0299(4) Uani 1 1 d . . .
H25 H -0.0958 0.1758 0.3372 0.036 Uiso 1 1 calc R . .
C26 C -0.07774(9) 0.35621(18) 0.31913(9) 0.0289(4) Uani 1 1 d . . .
H26 H -0.1212 0.3845 0.3359 0.035 Uiso 1 1 calc R . .
C27 C -0.02991(9) 0.44012(17) 0.29473(8) 0.0239(4) Uani 1 1 d . . .
H27 H -0.0415 0.5248 0.2939 0.029 Uiso 1 1 calc R . .
C28 C 0.09728(8) 0.17332(14) 0.15261(7) 0.0167(3) Uani 1 1 d . . .
H28A H 0.1296 0.1093 0.1365 0.020 Uiso 1 1 calc R . .
H28B H 0.0491 0.1371 0.1543 0.020 Uiso 1 1 calc R . .
C29 C 0.09471(8) 0.27767(14) 0.10387(8) 0.0146(3) Uani 1 1 d . . .
C30 C 0.05875(8) 0.26697(14) 0.04257(8) 0.0169(3) Uani 1 1 d . . .
H30 H 0.0312 0.1960 0.0321 0.020 Uiso 1 1 calc R . .
C31 C 0.06325(8) 0.36127(14) -0.00393(8) 0.0172(3) Uani 1 1 d . . .
C32 C 0.10127(8) 0.46643(14) 0.01420(8) 0.0167(3) Uani 1 1 d . . .
H32 H 0.1047 0.5328 -0.0162 0.020 Uiso 1 1 calc R . .
C33 C 0.13424(8) 0.47222(14) 0.07786(8) 0.0151(3) Uani 1 1 d . . .
C34 C 0.17194(9) 0.58638(15) 0.10210(8) 0.0205(3) Uani 1 1 d . . .
H34A H 0.1366 0.6451 0.1185 0.025 Uiso 1 1 calc R . .
H34B H 0.1956 0.6253 0.0644 0.025 Uiso 1 1 calc R . .
C35 C 0.30941(9) 0.49474(17) 0.12280(8) 0.0230(4) Uani 1 1 d . . .
C36 C 0.32271(8) 0.36871(16) 0.12164(8) 0.0218(4) Uani 1 1 d . . .
C37 C 0.37796(9) 0.32789(19) 0.08228(9) 0.0308(4) Uani 1 1 d . . .
H37 H 0.3879 0.2427 0.0795 0.037 Uiso 1 1 calc R . .
C38 C 0.41804(11) 0.4105(2) 0.04760(11) 0.0431(5) Uani 1 1 d . . .
H38 H 0.4548 0.3812 0.0208 0.052 Uiso 1 1 calc R . .
C39 C 0.40547(11) 0.5354(2) 0.05138(11) 0.0437(5) Uani 1 1 d . . .
H39 H 0.4339 0.5914 0.0279 0.052 Uiso 1 1 calc R . .
C40 C 0.35131(10) 0.57789(18) 0.08946(10) 0.0312(4) Uani 1 1 d . . .
H40 H 0.3427 0.6634 0.0929 0.037 Uiso 1 1 calc R . .
C41 C 0.04182(10) 0.42860(16) -0.11669(8) 0.0253(4) Uani 1 1 d . . .
H41A H 0.0227 0.5087 -0.1047 0.030 Uiso 1 1 calc R . .
H41B H 0.0179 0.4002 -0.1584 0.030 Uiso 1 1 calc R . .
H41C H 0.0931 0.4358 -0.1227 0.030 Uiso 1 1 calc R . .
C42 C 0.24055(8) 0.39423(15) 0.28561(8) 0.0200(3) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C21 1.7574(18) . ?
Fe1 N1 2.0128(13) . ?
Fe1 S2 2.2285(5) . ?
Fe1 S3 2.2342(5) . ?
Fe1 S1 2.2979(5) . ?
Fe1 S4 2.3028(5) . ?
Fe2 C42 1.7539(17) . ?
Fe2 N2 2.0210(13) . ?
Fe2 S7 2.2210(5) . ?
Fe2 S6 2.2279(5) . ?
Fe2 S5 2.2929(5) . ?
Fe2 S8 2.3009(5) . ?
S1 C1 1.7522(17) . ?
S2 C2 1.7793(17) . ?
S2 C7 1.8225(16) . ?
S3 C14 1.7893(16) . ?
S3 C13 1.8147(16) . ?
S4 C15 1.7522(16) . ?
S5 C22 1.7471(17) . ?
S6 C23 1.7782(16) . ?
S6 C28 1.8221(15) . ?
S7 C35 1.7785(18) . ?
S7 C34 1.8245(16) . ?
S8 C36 1.7494(18) . ?
O1 C10 1.3511(19) . ?
O1 C20 1.425(2) . ?
O2 C21 1.148(2) . ?
O3 C31 1.3506(18) . ?
O3 C41 1.4393(19) . ?
O4 C42 1.1533(19) . ?
N1 C8 1.3475(19) . ?
N1 C12 1.3550(19) . ?
N2 C33 1.3460(19) . ?
N2 C29 1.3577(19) . ?
C1 C2 1.392(2) . ?
C1 C6 1.410(2) . ?
C2 C3 1.404(2) . ?
C3 C4 1.379(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.498(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.392(2) . ?
C9 C10 1.394(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(2) . ?
C11 C12 1.374(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.500(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.397(2) . ?
C14 C19 1.397(2) . ?
C15 C16 1.406(2) . ?
C16 C17 1.381(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C23 1.396(2) . ?
C22 C27 1.407(2) . ?
C23 C24 1.391(2) . ?
C24 C25 1.380(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.499(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.377(2) . ?
C30 C31 1.393(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(2) . ?
C32 C33 1.392(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.502(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C40 1.393(2) . ?
C35 C36 1.398(2) . ?
C36 C37 1.406(2) . ?
C37 C38 1.383(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.387(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

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
C21 Fe1 N1 176.25(7) . . ?
C21 Fe1 S2 96.15(6) . . ?
N1 Fe1 S2 83.82(4) . . ?
C21 Fe1 S3 96.50(6) . . ?
N1 Fe1 S3 83.64(4) . . ?
S2 Fe1 S3 167.280(18) . . ?
C21 Fe1 S1 88.03(6) . . ?
N1 Fe1 S1 88.22(4) . . ?
S2 Fe1 S1 90.249(17) . . ?
S3 Fe1 S1 91.450(17) . . ?
C21 Fe1 S4 91.68(6) . . ?
N1 Fe1 S4 92.06(4) . . ?
S2 Fe1 S4 89.147(17) . . ?
S3 Fe1 S4 89.216(16) . . ?
S1 Fe1 S4 179.302(18) . . ?
C42 Fe2 N2 177.29(6) . . ?
C42 Fe2 S7 93.10(6) . . ?
N2 Fe2 S7 85.06(4) . . ?
C42 Fe2 S6 96.29(6) . . ?
N2 Fe2 S6 85.55(4) . . ?
S7 Fe2 S6 170.611(17) . . ?
C42 Fe2 S5 92.11(5) . . ?
N2 Fe2 S5 89.86(4) . . ?
S7 Fe2 S5 89.571(18) . . ?
S6 Fe2 S5 90.138(17) . . ?
C42 Fe2 S8 89.01(5) . . ?
N2 Fe2 S8 89.04(4) . . ?
S7 Fe2 S8 91.081(18) . . ?
S6 Fe2 S8 89.030(17) . . ?
S5 Fe2 S8 178.670(18) . . ?
C1 S1 Fe1 102.41(6) . . ?
C2 S2 C7 101.16(8) . . ?
C2 S2 Fe1 104.67(6) . . ?
C7 S2 Fe1 98.17(5) . . ?
C14 S3 C13 100.80(8) . . ?
C14 S3 Fe1 104.14(5) . . ?
C13 S3 Fe1 97.51(5) . . ?
C15 S4 Fe1 102.64(6) . . ?
C22 S5 Fe2 102.67(6) . . ?
C23 S6 C28 101.04(7) . . ?
C23 S6 Fe2 105.12(6) . . ?
C28 S6 Fe2 98.75(5) . . ?
C35 S7 C34 101.10(8) . . ?
C35 S7 Fe2 104.25(6) . . ?
C34 S7 Fe2 98.84(5) . . ?
C36 S8 Fe2 101.94(6) . . ?
C10 O1 C20 118.23(14) . . ?
C31 O3 C41 117.87(13) . . ?
C8 N1 C12 118.28(13) . . ?
C8 N1 Fe1 121.57(10) . . ?
C12 N1 Fe1 119.90(10) . . ?
C33 N2 C29 117.95(13) . . ?
C33 N2 Fe2 121.27(10) . . ?
C29 N2 Fe2 120.71(10) . . ?
C2 C1 C6 117.53(15) . . ?
C2 C1 S1 122.61(13) . . ?
C6 C1 S1 119.84(13) . . ?
C1 C2 C3 121.67(15) . . ?
C1 C2 S2 119.25(12) . . ?
C3 C2 S2 119.00(13) . . ?
C4 C3 C2 119.53(17) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.54(17) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.96(17) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 120.72(17) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C8 C7 S2 109.99(11) . . ?
C8 C7 H7A 109.7 . . ?
S2 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
S2 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N1 C8 C9 122.64(14) . . ?
N1 C8 C7 115.53(13) . . ?
C9 C8 C7 121.82(14) . . ?
C8 C9 C10 118.13(14) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
O1 C10 C11 115.79(14) . . ?
O1 C10 C9 124.88(15) . . ?
C11 C10 C9 119.33(14) . . ?
C12 C11 C10 119.17(15) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
N1 C12 C11 122.42(14) . . ?
N1 C12 C13 116.54(13) . . ?
C11 C12 C13 120.99(14) . . ?
C12 C13 S3 110.23(11) . . ?
C12 C13 H13A 109.6 . . ?
S3 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
S3 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 C19 121.77(15) . . ?
C15 C14 S3 118.54(12) . . ?
C19 C14 S3 119.59(13) . . ?
C14 C15 C16 117.12(14) . . ?
C14 C15 S4 121.98(12) . . ?
C16 C15 S4 120.89(13) . . ?
C17 C16 C15 121.06(16) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 120.91(16) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 119.17(16) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C14 119.89(16) . . ?
C18 C19 H19 120.1 . . ?
C14 C19 H19 120.1 . . ?
O1 C20 H20A 109.5 . . ?
O1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C21 Fe1 178.31(18) . . ?
C23 C22 C27 117.02(15) . . ?
C23 C22 S5 122.49(12) . . ?
C27 C22 S5 120.29(13) . . ?
C24 C23 C22 122.11(15) . . ?
C24 C23 S6 118.94(13) . . ?
C22 C23 S6 118.88(12) . . ?
C25 C24 C23 119.56(17) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 119.54(17) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 121.06(16) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C22 120.48(17) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C29 C28 S6 113.01(11) . . ?
C29 C28 H28A 109.0 . . ?
S6 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
S6 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
N2 C29 C30 122.38(14) . . ?
N2 C29 C28 116.54(13) . . ?
C30 C29 C28 120.98(14) . . ?
C29 C30 C31 119.34(14) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
O3 C31 C32 124.96(14) . . ?
O3 C31 C30 116.22(14) . . ?
C32 C31 C30 118.82(14) . . ?
C31 C32 C33 118.49(14) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
N2 C33 C32 122.92(14) . . ?
N2 C33 C34 115.99(13) . . ?
C32 C33 C34 121.05(14) . . ?
C33 C34 S7 111.47(11) . . ?
C33 C34 H34A 109.3 . . ?
S7 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
S7 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C40 C35 C36 121.83(17) . . ?
C40 C35 S7 118.27(15) . . ?
C36 C35 S7 119.89(13) . . ?
C35 C36 C37 117.29(16) . . ?
C35 C36 S8 122.58(13) . . ?
C37 C36 S8 120.13(14) . . ?
C38 C37 C36 120.63(19) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 121.03(19) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C40 C39 C38 119.49(19) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 C35 119.64(19) . . ?
C39 C40 H40 120.2 . . ?
C35 C40 H40 120.2 . . ?
O3 C41 H41A 109.5 . . ?
O3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O4 C42 Fe2 178.25(15) . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 Fe1 S1 C1 102.96(8) . . . . ?
N1 Fe1 S1 C1 -77.00(6) . . . . ?
S2 Fe1 S1 C1 6.81(5) . . . . ?
S3 Fe1 S1 C1 -160.58(6) . . . . ?
S4 Fe1 S1 C1 36.9(15) . . . . ?
C21 Fe1 S2 C2 -95.98(8) . . . . ?
N1 Fe1 S2 C2 80.25(6) . . . . ?
S3 Fe1 S2 C2 89.78(10) . . . . ?
S1 Fe1 S2 C2 -7.93(6) . . . . ?
S4 Fe1 S2 C2 172.42(6) . . . . ?
C21 Fe1 S2 C7 160.15(8) . . . . ?
N1 Fe1 S2 C7 -23.61(7) . . . . ?
S3 Fe1 S2 C7 -14.08(11) . . . . ?
S1 Fe1 S2 C7 -111.79(6) . . . . ?
S4 Fe1 S2 C7 68.55(6) . . . . ?
C21 Fe1 S3 C14 -108.00(8) . . . . ?
N1 Fe1 S3 C14 75.77(7) . . . . ?
S2 Fe1 S3 C14 66.24(10) . . . . ?
S1 Fe1 S3 C14 163.82(6) . . . . ?
S4 Fe1 S3 C14 -16.39(6) . . . . ?
C21 Fe1 S3 C13 148.81(8) . . . . ?
N1 Fe1 S3 C13 -27.42(7) . . . . ?
S2 Fe1 S3 C13 -36.95(11) . . . . ?
S1 Fe1 S3 C13 60.63(6) . . . . ?
S4 Fe1 S3 C13 -119.58(6) . . . . ?
C21 Fe1 S4 C15 110.12(8) . . . . ?
N1 Fe1 S4 C15 -69.96(6) . . . . ?
S2 Fe1 S4 C15 -153.74(5) . . . . ?
S3 Fe1 S4 C15 13.64(5) . . . . ?
S1 Fe1 S4 C15 176(84) . . . . ?
C42 Fe2 S5 C22 -102.72(8) . . . . ?
N2 Fe2 S5 C22 79.13(6) . . . . ?
S7 Fe2 S5 C22 164.19(5) . . . . ?
S6 Fe2 S5 C22 -6.42(5) . . . . ?
S8 Fe2 S5 C22 44.8(8) . . . . ?
C42 Fe2 S6 C23 95.80(7) . . . . ?
N2 Fe2 S6 C23 -86.19(6) . . . . ?
S7 Fe2 S6 C23 -84.54(12) . . . . ?
S5 Fe2 S6 C23 3.66(5) . . . . ?
S8 Fe2 S6 C23 -175.30(5) . . . . ?
C42 Fe2 S6 C28 -160.18(7) . . . . ?
N2 Fe2 S6 C28 17.83(6) . . . . ?
S7 Fe2 S6 C28 19.48(13) . . . . ?
S5 Fe2 S6 C28 107.68(5) . . . . ?
S8 Fe2 S6 C28 -71.28(5) . . . . ?
C42 Fe2 S7 C35 92.73(8) . . . . ?
N2 Fe2 S7 C35 -85.28(7) . . . . ?
S6 Fe2 S7 C35 -86.93(13) . . . . ?
S5 Fe2 S7 C35 -175.18(6) . . . . ?
S8 Fe2 S7 C35 3.66(6) . . . . ?
C42 Fe2 S7 C34 -163.36(8) . . . . ?
N2 Fe2 S7 C34 18.63(7) . . . . ?
S6 Fe2 S7 C34 16.99(13) . . . . ?
S5 Fe2 S7 C34 -71.27(6) . . . . ?
S8 Fe2 S7 C34 107.57(6) . . . . ?
C42 Fe2 S8 C36 -97.57(8) . . . . ?
N2 Fe2 S8 C36 80.55(6) . . . . ?
S7 Fe2 S8 C36 -4.49(6) . . . . ?
S6 Fe2 S8 C36 166.12(6) . . . . ?
S5 Fe2 S8 C36 114.8(8) . . . . ?
C21 Fe1 N1 C8 103.8(10) . . . . ?
S2 Fe1 N1 C8 14.01(11) . . . . ?
S3 Fe1 N1 C8 -163.89(12) . . . . ?
S1 Fe1 N1 C8 104.46(11) . . . . ?
S4 Fe1 N1 C8 -74.91(11) . . . . ?
C21 Fe1 N1 C12 -70.4(11) . . . . ?
S2 Fe1 N1 C12 -160.21(11) . . . . ?
S3 Fe1 N1 C12 21.89(11) . . . . ?
S1 Fe1 N1 C12 -69.77(11) . . . . ?
S4 Fe1 N1 C12 110.87(11) . . . . ?
C42 Fe2 N2 C33 -56.8(14) . . . . ?
S7 Fe2 N2 C33 -9.54(11) . . . . ?
S6 Fe2 N2 C33 170.19(12) . . . . ?
S5 Fe2 N2 C33 80.04(11) . . . . ?
S8 Fe2 N2 C33 -100.71(11) . . . . ?
C42 Fe2 N2 C29 120.1(14) . . . . ?
S7 Fe2 N2 C29 167.29(11) . . . . ?
S6 Fe2 N2 C29 -12.98(11) . . . . ?
S5 Fe2 N2 C29 -103.13(11) . . . . ?
S8 Fe2 N2 C29 76.12(11) . . . . ?
Fe1 S1 C1 C2 -4.05(14) . . . . ?
Fe1 S1 C1 C6 177.51(12) . . . . ?
C6 C1 C2 C3 -0.9(2) . . . . ?
S1 C1 C2 C3 -179.39(13) . . . . ?
C6 C1 C2 S2 175.86(12) . . . . ?
S1 C1 C2 S2 -2.61(19) . . . . ?
C7 S2 C2 C1 109.61(13) . . . . ?
Fe1 S2 C2 C1 7.99(14) . . . . ?
C7 S2 C2 C3 -73.53(14) . . . . ?
Fe1 S2 C2 C3 -175.15(12) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
S2 C2 C3 C4 -176.23(13) . . . . ?
C2 C3 C4 C5 1.2(3) . . . . ?
C3 C4 C5 C6 -2.5(3) . . . . ?
C4 C5 C6 C1 2.1(3) . . . . ?
C2 C1 C6 C5 -0.4(2) . . . . ?
S1 C1 C6 C5 178.09(13) . . . . ?
C2 S2 C7 C8 -73.17(12) . . . . ?
Fe1 S2 C7 C8 33.63(11) . . . . ?
C12 N1 C8 C9 -0.9(2) . . . . ?
Fe1 N1 C8 C9 -175.18(11) . . . . ?
C12 N1 C8 C7 -179.51(13) . . . . ?
Fe1 N1 C8 C7 6.18(18) . . . . ?
S2 C7 C8 N1 -28.49(17) . . . . ?
S2 C7 C8 C9 152.86(13) . . . . ?
N1 C8 C9 C10 1.1(2) . . . . ?
C7 C8 C9 C10 179.68(14) . . . . ?
C20 O1 C10 C11 -171.31(16) . . . . ?
C20 O1 C10 C9 9.6(2) . . . . ?
C8 C9 C10 O1 178.72(15) . . . . ?
C8 C9 C10 C11 -0.3(2) . . . . ?
O1 C10 C11 C12 -179.80(14) . . . . ?
C9 C10 C11 C12 -0.7(2) . . . . ?
C8 N1 C12 C11 -0.2(2) . . . . ?
Fe1 N1 C12 C11 174.21(12) . . . . ?
C8 N1 C12 C13 -177.87(13) . . . . ?
Fe1 N1 C12 C13 -3.46(18) . . . . ?
C10 C11 C12 N1 1.0(2) . . . . ?
C10 C11 C12 C13 178.54(15) . . . . ?
N1 C12 C13 S3 -23.25(17) . . . . ?
C11 C12 C13 S3 159.05(12) . . . . ?
C14 S3 C13 C12 -72.08(12) . . . . ?
Fe1 S3 C13 C12 33.94(11) . . . . ?
C13 S3 C14 C15 117.97(13) . . . . ?
Fe1 S3 C14 C15 17.29(14) . . . . ?
C13 S3 C14 C19 -65.58(14) . . . . ?
Fe1 S3 C14 C19 -166.25(12) . . . . ?
C19 C14 C15 C16 -2.7(2) . . . . ?
S3 C14 C15 C16 173.72(12) . . . . ?
C19 C14 C15 S4 176.87(12) . . . . ?
S3 C14 C15 S4 -6.75(19) . . . . ?
Fe1 S4 C15 C14 -7.21(14) . . . . ?
Fe1 S4 C15 C16 172.30(12) . . . . ?
C14 C15 C16 C17 2.6(2) . . . . ?
S4 C15 C16 C17 -176.97(13) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C16 C17 C18 C19 -1.4(3) . . . . ?
C17 C18 C19 C14 1.3(3) . . . . ?
C15 C14 C19 C18 0.8(3) . . . . ?
S3 C14 C19 C18 -175.58(13) . . . . ?
N1 Fe1 C21 O2 46(7) . . . . ?
S2 Fe1 C21 O2 136(6) . . . . ?
S3 Fe1 C21 O2 -45(6) . . . . ?
S1 Fe1 C21 O2 46(6) . . . . ?
S4 Fe1 C21 O2 -135(6) . . . . ?
Fe2 S5 C22 C23 9.41(14) . . . . ?
Fe2 S5 C22 C27 -175.83(12) . . . . ?
C27 C22 C23 C24 -5.5(2) . . . . ?
S5 C22 C23 C24 169.41(13) . . . . ?
C27 C22 C23 S6 177.69(12) . . . . ?
S5 C22 C23 S6 -7.38(19) . . . . ?
C28 S6 C23 C24 81.68(14) . . . . ?
Fe2 S6 C23 C24 -176.00(12) . . . . ?
C28 S6 C23 C22 -101.43(13) . . . . ?
Fe2 S6 C23 C22 0.89(13) . . . . ?
C22 C23 C24 C25 2.5(2) . . . . ?
S6 C23 C24 C25 179.26(13) . . . . ?
C23 C24 C25 C26 1.1(3) . . . . ?
C24 C25 C26 C27 -1.5(3) . . . . ?
C25 C26 C27 C22 -1.7(3) . . . . ?
C23 C22 C27 C26 5.1(2) . . . . ?
S5 C22 C27 C26 -169.95(13) . . . . ?
C23 S6 C28 C29 83.81(12) . . . . ?
Fe2 S6 C28 C29 -23.59(11) . . . . ?
C33 N2 C29 C30 0.1(2) . . . . ?
Fe2 N2 C29 C30 -176.85(11) . . . . ?
C33 N2 C29 C28 176.66(13) . . . . ?
Fe2 N2 C29 C28 -0.26(18) . . . . ?
S6 C28 C29 N2 17.75(17) . . . . ?
S6 C28 C29 C30 -165.61(12) . . . . ?
N2 C29 C30 C31 2.6(2) . . . . ?
C28 C29 C30 C31 -173.81(14) . . . . ?
C41 O3 C31 C32 8.9(2) . . . . ?
C41 O3 C31 C30 -170.90(14) . . . . ?
C29 C30 C31 O3 176.73(14) . . . . ?
C29 C30 C31 C32 -3.1(2) . . . . ?
O3 C31 C32 C33 -178.81(14) . . . . ?
C30 C31 C32 C33 1.0(2) . . . . ?
C29 N2 C33 C32 -2.3(2) . . . . ?
Fe2 N2 C33 C32 174.59(11) . . . . ?
C29 N2 C33 C34 175.45(13) . . . . ?
Fe2 N2 C33 C34 -7.64(18) . . . . ?
C31 C32 C33 N2 1.8(2) . . . . ?
C31 C32 C33 C34 -175.88(15) . . . . ?
N2 C33 C34 S7 25.16(18) . . . . ?
C32 C33 C34 S7 -157.03(13) . . . . ?
C35 S7 C34 C33 78.64(13) . . . . ?
Fe2 S7 C34 C33 -27.88(12) . . . . ?
C34 S7 C35 C40 77.14(15) . . . . ?
Fe2 S7 C35 C40 179.34(13) . . . . ?
C34 S7 C35 C36 -104.01(14) . . . . ?
Fe2 S7 C35 C36 -1.81(14) . . . . ?
C40 C35 C36 C37 -3.4(3) . . . . ?
S7 C35 C36 C37 177.78(12) . . . . ?
C40 C35 C36 S8 176.49(13) . . . . ?
S7 C35 C36 S8 -2.3(2) . . . . ?
Fe2 S8 C36 C35 4.91(15) . . . . ?
Fe2 S8 C36 C37 -175.19(13) . . . . ?
C35 C36 C37 C38 1.4(3) . . . . ?
S8 C36 C37 C38 -178.53(15) . . . . ?
C36 C37 C38 C39 0.8(3) . . . . ?
C37 C38 C39 C40 -1.1(3) . . . . ?
C38 C39 C40 C35 -0.9(3) . . . . ?
C36 C35 C40 C39 3.2(3) . . . . ?
S7 C35 C40 C39 -177.96(15) . . . . ?
N2 Fe2 C42 O4 8(6) . . . . ?
S7 Fe2 C42 O4 -39(5) . . . . ?
S6 Fe2 C42 O4 141(5) . . . . ?
S5 Fe2 C42 O4 -129(5) . . . . ?
S8 Fe2 C42 O4 52(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.92
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.063
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3c
_database_code_depnum_ccdc_archive 'CCDC 1015688'
_audit_update_record             
;
2015-01-06 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H14 Cl Fe N O S4'
_chemical_formula_weight         503.86

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'
S S 0.1246 0.1234 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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'

_cell_length_a                   8.1548(16)
_cell_length_b                   14.620(3)
_cell_length_c                   16.658(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.98(3)
_cell_angle_gamma                90.00
_cell_volume                     1981.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    6912
_cell_measurement_theta_min      1.8553
_cell_measurement_theta_max      27.8984

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7770
_exptl_absorpt_correction_T_max  0.8570
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20029
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         27.86
_reflns_number_total             4709
_reflns_number_gt                3824
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0426P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4709
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0764
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.71250(3) 0.614846(17) 0.129302(14) 0.01361(8) Uani 1 1 d . . .
S1 S 0.53922(5) 0.71696(3) 0.06298(3) 0.01834(11) Uani 1 1 d . . .
S2 S 0.84758(5) 0.59603(3) 0.01970(3) 0.01561(10) Uani 1 1 d . . .
S3 S 0.88189(5) 0.51540(3) 0.20280(3) 0.01701(11) Uani 1 1 d . . .
S4 S 0.59818(5) 0.65462(3) 0.23898(3) 0.01599(11) Uani 1 1 d . . .
Cl1 Cl 1.20211(6) 0.95705(3) 0.19792(3) 0.03061(13) Uani 1 1 d . . .
N1 N 0.87104(17) 0.71661(10) 0.15479(8) 0.0134(3) Uani 1 1 d . . .
O1 O 0.47448(19) 0.47287(11) 0.09019(9) 0.0379(4) Uani 1 1 d . . .
C1 C 0.5695(2) 0.52841(13) 0.10518(11) 0.0209(4) Uani 1 1 d . . .
C2 C 0.6303(2) 0.73245(12) -0.02722(10) 0.0156(4) Uani 1 1 d . . .
C3 C 0.5658(2) 0.79649(12) -0.08402(10) 0.0189(4) Uani 1 1 d . . .
H3 H 0.4739 0.8327 -0.0720 0.023 Uiso 1 1 calc R . .
C4 C 0.6334(2) 0.80717(13) -0.15608(11) 0.0218(4) Uani 1 1 d . . .
H4 H 0.5903 0.8521 -0.1930 0.026 Uiso 1 1 calc R . .
C5 C 0.7645(2) 0.75317(14) -0.17609(10) 0.0232(4) Uani 1 1 d . . .
H5 H 0.8093 0.7602 -0.2269 0.028 Uiso 1 1 calc R . .
C6 C 0.8292(2) 0.68944(13) -0.12198(11) 0.0201(4) Uani 1 1 d . . .
H6 H 0.9176 0.6514 -0.1355 0.024 Uiso 1 1 calc R . .
C7 C 0.7646(2) 0.68126(12) -0.04780(10) 0.0159(4) Uani 1 1 d . . .
C8 C 1.0382(2) 0.64991(12) 0.05674(11) 0.0182(4) Uani 1 1 d . . .
H8A H 1.1100 0.6041 0.0853 0.022 Uiso 1 1 calc R . .
H8B H 1.0962 0.6737 0.0108 0.022 Uiso 1 1 calc R . .
C9 C 1.0052(2) 0.72644(12) 0.11262(10) 0.0155(4) Uani 1 1 d . . .
C10 C 1.1086(2) 0.80028(12) 0.12347(11) 0.0185(4) Uani 1 1 d . . .
H10 H 1.2016 0.8068 0.0926 0.022 Uiso 1 1 calc R . .
C11 C 1.0741(2) 0.86465(12) 0.18023(11) 0.0188(4) Uani 1 1 d . . .
C12 C 0.9410(2) 0.85428(12) 0.22519(11) 0.0178(4) Uani 1 1 d . . .
H12 H 0.9180 0.8977 0.2653 0.021 Uiso 1 1 calc R . .
C13 C 0.8418(2) 0.77923(12) 0.21056(10) 0.0154(4) Uani 1 1 d . . .
C14 C 0.6930(2) 0.76589(12) 0.25663(11) 0.0193(4) Uani 1 1 d . . .
H14A H 0.6117 0.8142 0.2412 0.023 Uiso 1 1 calc R . .
H14B H 0.7243 0.7727 0.3148 0.023 Uiso 1 1 calc R . .
C15 C 0.6918(2) 0.58705(12) 0.31746(11) 0.0166(4) Uani 1 1 d . . .
C16 C 0.6307(2) 0.59155(13) 0.39289(11) 0.0215(4) Uani 1 1 d . . .
H16 H 0.5438 0.6325 0.4025 0.026 Uiso 1 1 calc R . .
C17 C 0.6965(2) 0.53624(14) 0.45390(12) 0.0239(4) Uani 1 1 d . . .
H17 H 0.6566 0.5391 0.5061 0.029 Uiso 1 1 calc R . .
C18 C 0.8221(2) 0.47632(13) 0.43783(11) 0.0229(4) Uani 1 1 d . . .
H18 H 0.8675 0.4377 0.4795 0.027 Uiso 1 1 calc R . .
C19 C 0.8819(2) 0.47172(12) 0.36321(11) 0.0195(4) Uani 1 1 d . . .
H19 H 0.9695 0.4310 0.3542 0.023 Uiso 1 1 calc R . .
C20 C 0.8155(2) 0.52638(12) 0.29980(11) 0.0167(4) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 1.7475(19) . ?
Fe1 N1 1.9972(15) . ?
Fe1 S4 2.1867(7) . ?
Fe1 S2 2.2139(8) . ?
Fe1 S1 2.2868(7) . ?
Fe1 S3 2.2991(7) . ?
S1 C2 1.7366(19) . ?
S2 C7 1.7803(18) . ?
S2 C8 1.8121(18) . ?
S3 C20 1.7468(19) . ?
S4 C15 1.7690(18) . ?
S4 C14 1.8163(18) . ?
Cl1 C11 1.7203(18) . ?
N1 C13 1.337(2) . ?
N1 C9 1.349(2) . ?
O1 C1 1.138(2) . ?
C2 C7 1.389(2) . ?
C2 C3 1.407(2) . ?
C3 C4 1.364(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(3) . ?
C6 H6 0.9500 . ?
C8 C9 1.492(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.374(2) . ?
C10 C11 1.377(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.369(3) . ?
C12 C13 1.375(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.493(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.385(3) . ?
C15 C20 1.390(2) . ?
C16 C17 1.378(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.368(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.403(2) . ?
C19 H19 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 N1 178.07(7) . . ?
C1 Fe1 S4 93.90(7) . . ?
N1 Fe1 S4 86.07(5) . . ?
C1 Fe1 S2 94.76(7) . . ?
N1 Fe1 S2 85.19(4) . . ?
S4 Fe1 S2 170.90(2) . . ?
C1 Fe1 S1 88.89(7) . . ?
N1 Fe1 S1 89.18(5) . . ?
S4 Fe1 S1 86.85(2) . . ?
S2 Fe1 S1 90.51(2) . . ?
C1 Fe1 S3 91.83(6) . . ?
N1 Fe1 S3 90.10(5) . . ?
S4 Fe1 S3 89.91(2) . . ?
S2 Fe1 S3 92.62(2) . . ?
S1 Fe1 S3 176.72(2) . . ?
C2 S1 Fe1 102.48(6) . . ?
C7 S2 C8 100.97(9) . . ?
C7 S2 Fe1 104.18(6) . . ?
C8 S2 Fe1 97.43(6) . . ?
C20 S3 Fe1 102.79(6) . . ?
C15 S4 C14 102.92(9) . . ?
C15 S4 Fe1 106.37(6) . . ?
C14 S4 Fe1 99.91(6) . . ?
C13 N1 C9 118.64(15) . . ?
C13 N1 Fe1 120.90(12) . . ?
C9 N1 Fe1 120.36(12) . . ?
O1 C1 Fe1 178.9(2) . . ?
C7 C2 C3 117.20(16) . . ?
C7 C2 S1 122.37(14) . . ?
C3 C2 S1 120.40(14) . . ?
C4 C3 C2 120.84(18) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.75(17) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 119.64(17) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 119.46(18) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C2 122.03(17) . . ?
C6 C7 S2 118.27(14) . . ?
C2 C7 S2 119.52(14) . . ?
C9 C8 S2 110.56(12) . . ?
C9 C8 H8A 109.5 . . ?
S2 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
S2 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N1 C9 C10 121.87(17) . . ?
N1 C9 C8 115.65(16) . . ?
C10 C9 C8 122.42(16) . . ?
C9 C10 C11 118.32(17) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C12 C11 C10 120.51(17) . . ?
C12 C11 Cl1 119.20(14) . . ?
C10 C11 Cl1 120.25(15) . . ?
C11 C12 C13 118.07(17) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 121.0 . . ?
N1 C13 C12 122.55(17) . . ?
N1 C13 C14 117.27(15) . . ?
C12 C13 C14 120.17(16) . . ?
C13 C14 S4 112.70(12) . . ?
C13 C14 H14A 109.1 . . ?
S4 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
S4 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C20 122.31(17) . . ?
C16 C15 S4 118.66(14) . . ?
C20 C15 S4 118.84(14) . . ?
C17 C16 C15 119.64(18) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 118.89(19) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C19 C18 C17 121.37(18) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 120.87(18) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C15 C20 C19 116.87(17) . . ?
C15 C20 S3 122.02(14) . . ?
C19 C20 S3 121.07(14) . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Fe1 S1 C2 -102.93(9) . . . . ?
N1 Fe1 S1 C2 77.00(7) . . . . ?
S4 Fe1 S1 C2 163.11(6) . . . . ?
S2 Fe1 S1 C2 -8.18(6) . . . . ?
S3 Fe1 S1 C2 154.2(3) . . . . ?
C1 Fe1 S2 C7 97.27(9) . . . . ?
N1 Fe1 S2 C7 -80.80(7) . . . . ?
S4 Fe1 S2 C7 -64.68(14) . . . . ?
S1 Fe1 S2 C7 8.33(6) . . . . ?
S3 Fe1 S2 C7 -170.68(6) . . . . ?
C1 Fe1 S2 C8 -159.39(9) . . . . ?
N1 Fe1 S2 C8 22.55(7) . . . . ?
S4 Fe1 S2 C8 38.66(14) . . . . ?
S1 Fe1 S2 C8 111.68(6) . . . . ?
S3 Fe1 S2 C8 -67.33(7) . . . . ?
C1 Fe1 S3 C20 -91.61(9) . . . . ?
N1 Fe1 S3 C20 88.35(7) . . . . ?
S4 Fe1 S3 C20 2.28(6) . . . . ?
S2 Fe1 S3 C20 173.54(6) . . . . ?
S1 Fe1 S3 C20 11.2(4) . . . . ?
C1 Fe1 S4 C15 89.64(9) . . . . ?
N1 Fe1 S4 C15 -92.29(8) . . . . ?
S2 Fe1 S4 C15 -108.39(13) . . . . ?
S1 Fe1 S4 C15 178.31(6) . . . . ?
S3 Fe1 S4 C15 -2.19(6) . . . . ?
C1 Fe1 S4 C14 -163.64(9) . . . . ?
N1 Fe1 S4 C14 14.43(7) . . . . ?
S2 Fe1 S4 C14 -1.67(14) . . . . ?
S1 Fe1 S4 C14 -74.96(6) . . . . ?
S3 Fe1 S4 C14 104.53(7) . . . . ?
C1 Fe1 N1 C13 76(2) . . . . ?
S4 Fe1 N1 C13 -13.01(12) . . . . ?
S2 Fe1 N1 C13 164.47(12) . . . . ?
S1 Fe1 N1 C13 73.89(12) . . . . ?
S3 Fe1 N1 C13 -102.91(12) . . . . ?
C1 Fe1 N1 C9 -100(2) . . . . ?
S4 Fe1 N1 C9 170.88(13) . . . . ?
S2 Fe1 N1 C9 -11.64(12) . . . . ?
S1 Fe1 N1 C9 -102.22(12) . . . . ?
S3 Fe1 N1 C9 80.98(12) . . . . ?
N1 Fe1 C1 O1 -64(11) . . . . ?
S4 Fe1 C1 O1 25(10) . . . . ?
S2 Fe1 C1 O1 -152(10) . . . . ?
S1 Fe1 C1 O1 -62(10) . . . . ?
S3 Fe1 C1 O1 115(10) . . . . ?
Fe1 S1 C2 C7 6.44(15) . . . . ?
Fe1 S1 C2 C3 -175.69(13) . . . . ?
C7 C2 C3 C4 0.0(2) . . . . ?
S1 C2 C3 C4 -177.98(14) . . . . ?
C2 C3 C4 C5 1.9(3) . . . . ?
C3 C4 C5 C6 -1.3(3) . . . . ?
C4 C5 C6 C7 -1.2(3) . . . . ?
C5 C6 C7 C2 3.2(3) . . . . ?
C5 C6 C7 S2 178.34(13) . . . . ?
C3 C2 C7 C6 -2.6(3) . . . . ?
S1 C2 C7 C6 175.35(14) . . . . ?
C3 C2 C7 S2 -177.67(12) . . . . ?
S1 C2 C7 S2 0.3(2) . . . . ?
C8 S2 C7 C6 76.99(15) . . . . ?
Fe1 S2 C7 C6 177.64(12) . . . . ?
C8 S2 C7 C2 -107.74(15) . . . . ?
Fe1 S2 C7 C2 -7.09(15) . . . . ?
C7 S2 C8 C9 72.61(14) . . . . ?
Fe1 S2 C8 C9 -33.46(13) . . . . ?
C13 N1 C9 C10 -2.3(2) . . . . ?
Fe1 N1 C9 C10 173.90(13) . . . . ?
C13 N1 C9 C8 174.79(14) . . . . ?
Fe1 N1 C9 C8 -9.0(2) . . . . ?
S2 C8 C9 N1 30.29(19) . . . . ?
S2 C8 C9 C10 -152.65(14) . . . . ?
N1 C9 C10 C11 1.1(3) . . . . ?
C8 C9 C10 C11 -175.75(16) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C9 C10 C11 Cl1 178.48(13) . . . . ?
C10 C11 C12 C13 -1.5(3) . . . . ?
Cl1 C11 C12 C13 -179.20(13) . . . . ?
C9 N1 C13 C12 1.6(2) . . . . ?
Fe1 N1 C13 C12 -174.62(13) . . . . ?
C9 N1 C13 C14 -179.50(15) . . . . ?
Fe1 N1 C13 C14 4.3(2) . . . . ?
C11 C12 C13 N1 0.3(3) . . . . ?
C11 C12 C13 C14 -178.60(16) . . . . ?
N1 C13 C14 S4 9.9(2) . . . . ?
C12 C13 C14 S4 -171.14(13) . . . . ?
C15 S4 C14 C13 92.68(14) . . . . ?
Fe1 S4 C14 C13 -16.80(14) . . . . ?
C14 S4 C15 C16 81.90(16) . . . . ?
Fe1 S4 C15 C16 -173.55(13) . . . . ?
C14 S4 C15 C20 -102.91(15) . . . . ?
Fe1 S4 C15 C20 1.64(16) . . . . ?
C20 C15 C16 C17 1.9(3) . . . . ?
S4 C15 C16 C17 176.88(14) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C16 C17 C18 C19 0.5(3) . . . . ?
C17 C18 C19 C20 -1.3(3) . . . . ?
C16 C15 C20 C19 -2.6(3) . . . . ?
S4 C15 C20 C19 -177.63(12) . . . . ?
C16 C15 C20 S3 175.37(14) . . . . ?
S4 C15 C20 S3 0.4(2) . . . . ?
C18 C19 C20 C15 2.3(3) . . . . ?
C18 C19 C20 S3 -175.69(14) . . . . ?
Fe1 S3 C20 C15 -2.04(16) . . . . ?
Fe1 S3 C20 C19 175.87(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.86
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.080
#===END
