_symmetry_cell_setting            Orthorhombic 
_symmetry_space_group_name_H-M    P2(1)2(1)2(1) 
  
_cell_length_a                    11.5384(12) 
_cell_length_b                    14.1705(15) 
_cell_length_c                    21.395(2) 
_cell_volume                      3498.3(6) 
_cell_formula_units_Z             4 
 
_diffrn_ambient_temperature       200(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 

_refine_ls_number_reflns          6156 
_refine_ls_number_parameters      307 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0462 
_refine_ls_R_factor_gt            0.0336 
_refine_ls_wR_factor_ref          0.0752 
_refine_ls_wR_factor_gt           0.0686 
_refine_ls_goodness_of_fit_ref    0.986 
_refine_ls_restrained_S_all       0.986 
_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 
Fe1 Fe -0.30689(6) -0.49411(6) -0.21082(3) 0.03331(18) Uani 1 1 d . . . 
Fe2 Fe -0.33827(7) -0.59035(5) -0.09802(4) 0.03113(19) Uani 1 1 d . . . 
Fe3 Fe -0.36148(7) -0.40342(5) -0.09948(4) 0.0329(2) Uani 1 1 d . . . 
Fe4 Fe -0.52487(6) -0.51132(6) -0.15263(3) 0.0337(2) Uani 1 1 d . . . 
Se1 Se -0.41262(5) -0.63830(4) -0.19983(3) 0.03707(15) Uani 1 1 d . . . 
Se2 Se -0.17992(5) -0.48524(4) -0.12076(2) 0.03538(15) Uani 1 1 d . . . 
Se3 Se -0.44950(5) -0.36958(4) -0.20053(3) 0.03973(16) Uani 1 1 d . . . 
Cl1 Cl -0.19893(12) -0.48668(11) -0.29761(6) 0.0448(3) Uani 1 1 d . . . 
Cl2 Cl -0.28377(15) -0.71188(11) -0.04001(8) 0.0530(4) Uani 1 1 d . . . 
Cl3 Cl -0.32932(16) -0.27524(10) -0.04219(7) 0.0517(4) Uani 1 1 d . . . 
Cl4 Cl -0.71455(13) -0.53783(14) -0.16231(7) 0.0584(5) Uani 1 1 d . . . 
N1 N -0.4577(3) -0.5040(3) -0.06881(17) 0.0311(10) Uani 1 1 d . . . 
N2 N -0.0076(4) -0.5102(3) 0.07846(17) 0.0342(11) Uani 1 1 d . . . 
N3 N 0.0531(4) -0.2736(3) -0.2363(2) 0.0430(13) Uani 1 1 d . . . 
C1 C -0.5204(4) -0.5056(4) -0.0076(2) 0.0348(13) Uani 1 1 d . . . 
C2 C -0.4324(5) -0.4951(5) 0.0452(2) 0.0511(16) Uani 1 1 d . . . 
H2A H -0.3927 -0.4359 0.0410 0.077 Uiso 1 1 calc R . . 
H2B H -0.3773 -0.5458 0.0431 0.077 Uiso 1 1 calc R . . 
H2C H -0.4718 -0.4970 0.0847 0.077 Uiso 1 1 calc R . . 
C3 C -0.5839(5) -0.5984(4) -0.0013(3) 0.0452(16) Uani 1 1 d . . . 
H3A H -0.6392 -0.6046 -0.0345 0.068 Uiso 1 1 calc R . . 
H3B H -0.6235 -0.6003 0.0382 0.068 Uiso 1 1 calc R . . 
H3C H -0.5293 -0.6495 -0.0034 0.068 Uiso 1 1 calc R . . 
C4 C -0.6064(6) -0.4234(5) -0.0050(3) 0.0508(18) Uani 1 1 d . . . 
H4A H -0.6620 -0.4299 -0.0381 0.076 Uiso 1 1 calc R . . 
H4B H -0.5654 -0.3649 -0.0098 0.076 Uiso 1 1 calc R . . 
H4C H -0.6457 -0.4238 0.0345 0.076 Uiso 1 1 calc R . . 
C5 C 0.0960(5) -0.5520(5) 0.0456(3) 0.0444(16) Uani 1 1 d . . . 
H5A H 0.1219 -0.6067 0.0689 0.053 Uiso 1 1 calc R . . 
H5B H 0.1583 -0.5060 0.0462 0.053 Uiso 1 1 calc R . . 
C6 C 0.0748(5) -0.5814(6) -0.0214(3) 0.065(2) Uani 1 1 d . . . 
H6A H 0.1451 -0.6063 -0.0388 0.097 Uiso 1 1 calc R . . 
H6B H 0.0503 -0.5277 -0.0453 0.097 Uiso 1 1 calc R . . 
H6C H 0.0156 -0.6290 -0.0226 0.097 Uiso 1 1 calc R . . 
C7 C -0.0399(6) -0.4172(4) 0.0478(3) 0.0445(15) Uani 1 1 d . . . 
H7A H 0.0306 -0.3811 0.0414 0.053 Uiso 1 1 calc R . . 
H7B H -0.0722 -0.4306 0.0069 0.053 Uiso 1 1 calc R . . 
C8 C -0.1245(6) -0.3564(4) 0.0829(3) 0.0584(19) Uani 1 1 d . . . 
H8A H -0.1396 -0.3000 0.0594 0.088 Uiso 1 1 calc R . . 
H8B H -0.0925 -0.3399 0.1228 0.088 Uiso 1 1 calc R . . 
H8C H -0.1956 -0.3904 0.0889 0.088 Uiso 1 1 calc R . . 
C9 C -0.1114(5) -0.5741(4) 0.0760(3) 0.0396(15) Uani 1 1 d . . . 
H9A H -0.1348 -0.5809 0.0327 0.048 Uiso 1 1 calc R . . 
H9B H -0.1747 -0.5436 0.0981 0.048 Uiso 1 1 calc R . . 
C10 C -0.0948(6) -0.6716(4) 0.1034(3) 0.0528(18) Uani 1 1 d . . . 
H10A H -0.1655 -0.7068 0.0996 0.079 Uiso 1 1 calc R . . 
H10B H -0.0741 -0.6663 0.1467 0.079 Uiso 1 1 calc R . . 
H10C H -0.0341 -0.7037 0.0812 0.079 Uiso 1 1 calc R . . 
C11 C 0.0247(4) -0.4940(4) 0.1471(2) 0.0338(12) Uani 1 1 d . . . 
H11A H -0.0442 -0.4739 0.1694 0.041 Uiso 1 1 calc R . . 
H11B H 0.0492 -0.5537 0.1649 0.041 Uiso 1 1 calc R . . 
C12 C 0.1183(5) -0.4227(4) 0.1580(3) 0.0481(16) Uani 1 1 d . . . 
H12A H 0.1326 -0.4171 0.2021 0.072 Uiso 1 1 calc R . . 
H12B H 0.0945 -0.3627 0.1417 0.072 Uiso 1 1 calc R . . 
H12C H 0.1880 -0.4426 0.1374 0.072 Uiso 1 1 calc R . . 
C13 C -0.0681(6) -0.2794(5) -0.2121(4) 0.077(2) Uani 1 1 d . . . 
H13A H -0.0708 -0.3266 -0.1793 0.092 Uiso 1 1 calc R . . 
H13B H -0.1184 -0.3005 -0.2456 0.092 Uiso 1 1 calc R . . 
C14 C -0.1154(8) -0.1870(6) -0.1863(5) 0.123(4) Uani 1 1 d . . . 
H14A H -0.1939 -0.1961 -0.1726 0.184 Uiso 1 1 calc R . . 
H14B H -0.1136 -0.1397 -0.2184 0.184 Uiso 1 1 calc R . . 
H14C H -0.0687 -0.1670 -0.1516 0.184 Uiso 1 1 calc R . . 
C15 C 0.0652(7) -0.2013(5) -0.2859(4) 0.069(2) Uani 1 1 d . . . 
H15A H 0.1455 -0.1989 -0.2993 0.083 Uiso 1 1 calc R . . 
H15B H 0.0454 -0.1400 -0.2687 0.083 Uiso 1 1 calc R . . 
C16 C -0.0114(8) -0.2207(7) -0.3424(4) 0.100(3) Uani 1 1 d . . . 
H16A H 0.0000 -0.1721 -0.3731 0.150 Uiso 1 1 calc R . . 
H16B H -0.0912 -0.2214 -0.3297 0.150 Uiso 1 1 calc R . . 
H16C H 0.0087 -0.2807 -0.3601 0.150 Uiso 1 1 calc R . . 
C17 C 0.1384(8) -0.2458(6) -0.1845(4) 0.081(3) Uani 1 1 d . . . 
H17A H 0.1254 -0.1803 -0.1736 0.098 Uiso 1 1 calc R . . 
H17B H 0.2167 -0.2511 -0.2006 0.098 Uiso 1 1 calc R . . 
C18 C 0.1286(9) -0.3056(6) -0.1256(4) 0.103(3) Uani 1 1 d . . . 
H18A H 0.1851 -0.2850 -0.0956 0.155 Uiso 1 1 calc R . . 
H18B H 0.1421 -0.3706 -0.1358 0.155 Uiso 1 1 calc R . . 
H18C H 0.0523 -0.2988 -0.1082 0.155 Uiso 1 1 calc R . . 
C19 C 0.0826(6) -0.3723(5) -0.2604(3) 0.0593(19) Uani 1 1 d . . . 
H19A H 0.0829 -0.4159 -0.2254 0.071 Uiso 1 1 calc R . . 
H19B H 0.0225 -0.3925 -0.2891 0.071 Uiso 1 1 calc R . . 
C20 C 0.1999(7) -0.3774(6) -0.2935(4) 0.098(3) Uani 1 1 d . . . 
H20A H 0.2137 -0.4409 -0.3072 0.148 Uiso 1 1 calc R . . 
H20B H 0.2600 -0.3585 -0.2651 0.148 Uiso 1 1 calc R . . 
H20C H 0.1994 -0.3359 -0.3290 0.148 Uiso 1 1 calc R . . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Fe1 0.0342(4) 0.0353(4) 0.0304(4) 0.0011(4) 0.0012(3) -0.0009(4) 
Fe2 0.0308(4) 0.0284(4) 0.0343(5) 0.0019(3) -0.0021(4) 0.0006(4) 
Fe3 0.0377(5) 0.0302(4) 0.0306(5) 0.0019(4) -0.0027(4) 0.0017(4) 
Fe4 0.0301(4) 0.0410(5) 0.0299(4) 0.0012(4) -0.0031(3) 0.0020(4) 
Se1 0.0388(3) 0.0351(3) 0.0373(3) -0.0042(3) -0.0005(3) -0.0039(3) 
Se2 0.0295(3) 0.0388(3) 0.0379(3) 0.0020(3) -0.0025(2) -0.0036(3) 
Se3 0.0498(4) 0.0371(3) 0.0323(3) 0.0059(3) -0.0024(3) 0.0080(3) 
Cl1 0.0429(8) 0.0569(10) 0.0347(7) 0.0016(8) 0.0062(6) -0.0029(7) 
Cl2 0.0598(10) 0.0379(9) 0.0612(11) 0.0117(7) -0.0190(9) 0.0031(8) 
Cl3 0.0714(11) 0.0327(8) 0.0509(10) -0.0052(7) -0.0133(9) 0.0025(8) 
Cl4 0.0328(8) 0.0942(14) 0.0482(10) 0.0006(9) -0.0070(7) -0.0028(8) 
N1 0.028(2) 0.040(3) 0.025(2) 0.004(2) -0.0006(18) 0.002(2) 
N2 0.030(2) 0.043(3) 0.030(2) 0.002(2) -0.0005(19) 0.001(2) 
N3 0.048(3) 0.032(3) 0.048(3) -0.003(2) 0.014(3) -0.012(2) 
C1 0.031(3) 0.043(3) 0.031(3) 0.002(3) 0.006(2) -0.007(3) 
C2 0.050(4) 0.071(5) 0.032(3) -0.001(4) -0.001(3) -0.001(4) 
C3 0.042(4) 0.053(4) 0.041(4) 0.004(3) 0.004(3) -0.005(3) 
C4 0.047(4) 0.065(5) 0.040(4) -0.003(3) 0.005(3) 0.014(3) 
C5 0.029(3) 0.067(4) 0.037(3) 0.002(3) 0.003(3) 0.004(3) 
C6 0.043(4) 0.113(7) 0.038(4) -0.013(4) 0.006(3) 0.013(4) 
C7 0.050(4) 0.041(4) 0.042(4) 0.013(3) -0.008(3) -0.002(3) 
C8 0.059(4) 0.039(4) 0.077(5) 0.009(4) -0.023(4) 0.006(3) 
C9 0.037(3) 0.046(4) 0.036(3) -0.005(3) -0.001(3) -0.008(3) 
C10 0.063(4) 0.035(4) 0.061(4) 0.005(3) 0.000(4) -0.010(3) 
C11 0.035(3) 0.037(3) 0.029(3) 0.002(3) -0.004(2) 0.002(3) 
C12 0.045(4) 0.061(4) 0.039(4) -0.004(3) -0.010(3) -0.006(3) 
C13 0.069(5) 0.067(5) 0.094(7) -0.009(5) 0.038(5) -0.002(4) 
C14 0.111(8) 0.095(7) 0.163(10) -0.019(7) 0.084(8) 0.027(6) 
C15 0.074(5) 0.060(5) 0.073(5) 0.018(4) 0.006(4) -0.004(4) 
C16 0.092(7) 0.124(8) 0.084(6) 0.044(6) -0.024(5) -0.009(6) 
C17 0.106(7) 0.073(5) 0.066(5) -0.011(4) -0.020(5) -0.027(5) 
C18 0.158(9) 0.096(7) 0.056(5) 0.002(5) -0.031(6) -0.029(7) 
C19 0.071(5) 0.049(4) 0.058(4) -0.011(3) 0.000(4) 0.002(4) 
C20 0.078(6) 0.119(8) 0.098(7) 0.003(6) 0.031(5) 0.043(6)