_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

_cell_length_a                   11.7737(3)
_cell_length_b                   15.7702(4)
_cell_length_c                   15.1996(4)
_cell_angle_beta                 101.7320(10)
_cell_volume                     2763.21(12)
_cell_formula_units_Z            4

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_refine_ls_number_reflns         6815
_refine_ls_number_parameters     334
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0489

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 0.22407(3) 0.24045(2) 0.40436(2) 0.01861(10) Uani 1 1 d . . .
S1 S 0.26237(6) 0.28159(4) 0.25153(4) 0.02194(15) Uani 1 1 d . . .
S2 S 0.16998(6) 0.16103(4) 0.54897(4) 0.02402(15) Uani 1 1 d . . .
S3 S 0.07688(6) 0.35709(4) 0.41095(4) 0.02297(15) Uani 1 1 d . . .
S4 S 0.41801(6) 0.14496(4) 0.44664(4) 0.02321(15) Uani 1 1 d . . .
N1 N 0.12765(18) 0.15137(13) 0.32848(14) 0.0210(5) Uani 1 1 d . . .
N2 N 0.32236(18) 0.32677(13) 0.48521(14) 0.0191(4) Uani 1 1 d . . .
C1 C 0.1639(2) 0.12271(15) 0.25341(17) 0.0204(5) Uani 1 1 d . . .
C2 C 0.2331(2) 0.17664(15) 0.21050(17) 0.0209(5) Uani 1 1 d . . .
C3 C 0.2785(2) 0.14964(17) 0.13805(19) 0.0272(6) Uani 1 1 d . . .
H3A H 0.3259 0.1871 0.1123 0.033 Uiso 1 1 calc R . .
C4 C 0.2563(3) 0.06950(18) 0.10265(19) 0.0313(7) Uani 1 1 d . . .
H4A H 0.2883 0.0511 0.0533 0.038 Uiso 1 1 calc R . .
C5 C 0.1864(2) 0.01660(17) 0.14089(19) 0.0284(6) Uani 1 1 d . . .
H5A H 0.1693 -0.0385 0.1166 0.034 Uiso 1 1 calc R . .
C6 C 0.1406(2) 0.04165(16) 0.21344(18) 0.0242(6) Uani 1 1 d . . .
H6A H 0.0921 0.0035 0.2373 0.029 Uiso 1 1 calc R . .
C7 C 0.1300(3) 0.33379(18) 0.1975(2) 0.0331(7) Uani 1 1 d . . .
H7A H 0.1368 0.3522 0.1372 0.050 Uiso 1 1 calc R . .
H7B H 0.1165 0.3832 0.2331 0.050 Uiso 1 1 calc R . .
H7C H 0.0648 0.2943 0.1929 0.050 Uiso 1 1 calc R . .
C8 C 0.0493(2) 0.09735(17) 0.36684(18) 0.0241(6) Uani 1 1 d . . .
H8A H -0.0048 0.0688 0.3173 0.029 Uiso 1 1 calc R . .
H8B H 0.0025 0.1336 0.3991 0.029 Uiso 1 1 calc R . .
C9 C 0.1107(2) 0.03022(17) 0.43127(18) 0.0238(6) Uani 1 1 d . . .
C10 C 0.1753(2) 0.05309(16) 0.51628(18) 0.0219(5) Uani 1 1 d . . .
C11 C 0.2352(2) -0.00801(18) 0.5729(2) 0.0296(6) Uani 1 1 d . . .
H11A H 0.2788 0.0078 0.6302 0.036 Uiso 1 1 calc R . .
C12 C 0.2318(3) -0.09208(19) 0.5461(2) 0.0393(8) Uani 1 1 d . . .
H12A H 0.2744 -0.1336 0.5845 0.047 Uiso 1 1 calc R . .
C13 C 0.1668(3) -0.11540(19) 0.4641(2) 0.0406(8) Uani 1 1 d . . .
H13A H 0.1634 -0.1732 0.4460 0.049 Uiso 1 1 calc R . .
C14 C 0.1067(3) -0.05489(18) 0.4084(2) 0.0329(7) Uani 1 1 d . . .
H14A H 0.0609 -0.0719 0.3523 0.039 Uiso 1 1 calc R . .
C15 C 0.2953(2) 0.1709(2) 0.63940(18) 0.0318(7) Uani 1 1 d . . .
H15A H 0.2797 0.1429 0.6933 0.048 Uiso 1 1 calc R . .
H15B H 0.3119 0.2310 0.6522 0.048 Uiso 1 1 calc R . .
H15C H 0.3624 0.1440 0.6217 0.048 Uiso 1 1 calc R . .
C16 C 0.2692(2) 0.36975(15) 0.54470(17) 0.0185(5) Uani 1 1 d . . .
C17 C 0.1482(2) 0.38663(15) 0.52154(17) 0.0197(5) Uani 1 1 d . . .
C18 C 0.0896(2) 0.42796(17) 0.57911(18) 0.0260(6) Uani 1 1 d . . .
H18A H 0.0086 0.4378 0.5612 0.031 Uiso 1 1 calc R . .
C19 C 0.1481(3) 0.45515(18) 0.66253(19) 0.0298(6) Uani 1 1 d . . .
H19A H 0.1078 0.4832 0.7023 0.036 Uiso 1 1 calc R . .
C20 C 0.2658(3) 0.44085(17) 0.68714(19) 0.0292(6) Uani 1 1 d . . .
H20A H 0.3064 0.4594 0.7444 0.035 Uiso 1 1 calc R . .
C21 C 0.3263(2) 0.39990(17) 0.62992(18) 0.0249(6) Uani 1 1 d . . .
H21A H 0.4076 0.3920 0.6484 0.030 Uiso 1 1 calc R . .
C22 C -0.0613(2) 0.3166(2) 0.4270(2) 0.0383(7) Uani 1 1 d . . .
H22A H -0.1144 0.3640 0.4292 0.057 Uiso 1 1 calc R . .
H22B H -0.0500 0.2849 0.4836 0.057 Uiso 1 1 calc R . .
H22C H -0.0941 0.2790 0.3770 0.057 Uiso 1 1 calc R . .
C23 C 0.4495(2) 0.32616(17) 0.50764(18) 0.0228(6) Uani 1 1 d . . .
H23A H 0.4759 0.2855 0.5572 0.027 Uiso 1 1 calc R . .
H23B H 0.4777 0.3832 0.5290 0.027 Uiso 1 1 calc R . .
C24 C 0.5016(2) 0.30187(17) 0.42809(18) 0.0221(5) Uani 1 1 d . . .
C25 C 0.4922(2) 0.21971(16) 0.39221(18) 0.0207(5) Uani 1 1 d . . .
C26 C 0.5352(2) 0.20033(18) 0.31610(19) 0.0274(6) Uani 1 1 d . . .
H26A H 0.5267 0.1447 0.2918 0.033 Uiso 1 1 calc R . .
C27 C 0.5906(3) 0.2625(2) 0.2755(2) 0.0358(7) Uani 1 1 d . . .
H27A H 0.6204 0.2494 0.2235 0.043 Uiso 1 1 calc R . .
C29 C 0.5585(2) 0.36234(18) 0.3864(2) 0.0295(6) Uani 1 1 d . . .
H29A H 0.5676 0.4182 0.4103 0.035 Uiso 1 1 calc R . .
C30 C 0.4171(3) 0.04867(16) 0.3831(2) 0.0302(6) Uani 1 1 d . . .
H30A H 0.4906 0.0186 0.4032 0.045 Uiso 1 1 calc R . .
H30B H 0.4073 0.0624 0.3191 0.045 Uiso 1 1 calc R . .
H30C H 0.3528 0.0126 0.3925 0.045 Uiso 1 1 calc R . .
C28 C 0.6022(3) 0.3432(2) 0.3109(2) 0.0374(7) Uani 1 1 d . . .
H28A H 0.6403 0.3857 0.2834 0.045 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 0.01926(19) 0.01647(18) 0.01913(19) -0.00268(14) 0.00161(15) -0.00128(15)
S1 0.0267(3) 0.0180(3) 0.0203(3) 0.0005(2) 0.0029(3) -0.0022(3)
S2 0.0247(3) 0.0249(3) 0.0229(3) -0.0011(3) 0.0058(3) -0.0018(3)
S3 0.0205(3) 0.0236(3) 0.0234(3) -0.0010(3) 0.0012(3) 0.0035(3)
S4 0.0254(3) 0.0204(3) 0.0251(3) 0.0003(3) 0.0079(3) -0.0003(3)
N1 0.0220(11) 0.0212(11) 0.0193(11) 0.0003(9) 0.0027(9) -0.0030(9)
N2 0.0184(11) 0.0185(10) 0.0201(10) -0.0019(8) 0.0031(9) 0.0000(9)
C1 0.0223(13) 0.0184(12) 0.0187(12) 0.0040(10) 0.0001(11) 0.0019(10)
C2 0.0239(13) 0.0164(12) 0.0203(12) -0.0006(10) -0.0003(11) 0.0003(10)
C3 0.0315(15) 0.0254(14) 0.0272(14) 0.0017(12) 0.0124(12) -0.0030(12)
C4 0.0372(17) 0.0287(15) 0.0298(15) -0.0064(12) 0.0112(14) 0.0025(13)
C5 0.0341(16) 0.0214(13) 0.0281(15) -0.0057(11) 0.0025(13) 0.0015(12)
C6 0.0258(14) 0.0204(13) 0.0250(14) 0.0011(11) 0.0018(12) -0.0040(11)
C7 0.0417(18) 0.0248(14) 0.0285(15) 0.0042(12) -0.0030(14) 0.0088(13)
C8 0.0196(13) 0.0277(14) 0.0241(14) -0.0006(11) 0.0025(11) -0.0036(11)
C9 0.0222(13) 0.0268(14) 0.0244(14) 0.0025(11) 0.0096(12) -0.0054(11)
C10 0.0220(13) 0.0215(12) 0.0257(13) 0.0027(11) 0.0130(11) -0.0024(11)
C11 0.0286(15) 0.0333(15) 0.0278(15) 0.0090(12) 0.0078(13) 0.0004(13)
C12 0.0453(19) 0.0316(16) 0.0445(19) 0.0168(14) 0.0177(16) 0.0078(14)
C13 0.059(2) 0.0222(14) 0.0457(19) 0.0036(14) 0.0230(18) -0.0034(14)
C14 0.0438(18) 0.0277(15) 0.0298(15) -0.0026(12) 0.0134(14) -0.0127(13)
C15 0.0314(16) 0.0410(17) 0.0219(14) -0.0011(12) 0.0024(13) -0.0087(13)
C16 0.0217(13) 0.0129(11) 0.0219(12) 0.0020(10) 0.0063(11) -0.0008(10)
C17 0.0246(13) 0.0141(11) 0.0200(12) -0.0018(10) 0.0038(11) -0.0006(10)
C18 0.0251(14) 0.0239(13) 0.0304(15) 0.0012(11) 0.0090(12) 0.0052(11)
C19 0.0358(16) 0.0282(14) 0.0279(15) -0.0075(12) 0.0126(13) 0.0044(13)
C20 0.0331(16) 0.0289(14) 0.0246(14) -0.0091(12) 0.0032(12) 0.0010(12)
C21 0.0208(13) 0.0258(14) 0.0266(14) -0.0046(11) 0.0016(12) -0.0011(11)
C22 0.0208(15) 0.0455(18) 0.0478(19) -0.0095(15) 0.0051(14) -0.0046(14)
C23 0.0184(13) 0.0243(13) 0.0250(13) -0.0050(11) 0.0030(11) -0.0016(11)
C24 0.0151(12) 0.0221(13) 0.0273(14) 0.0004(11) -0.0001(11) 0.0008(10)
C25 0.0144(12) 0.0243(13) 0.0241(13) 0.0042(10) 0.0057(11) 0.0016(10)
C26 0.0275(15) 0.0278(14) 0.0276(14) -0.0006(12) 0.0076(12) 0.0030(12)
C27 0.0341(16) 0.0438(18) 0.0338(16) 0.0048(14) 0.0170(14) 0.0038(14)
C29 0.0225(14) 0.0263(14) 0.0405(17) 0.0011(13) 0.0081(13) -0.0015(12)
C30 0.0351(16) 0.0180(13) 0.0389(16) -0.0048(12) 0.0111(14) 0.0011(12)
C28 0.0326(16) 0.0372(17) 0.0479(19) 0.0096(15) 0.0209(15) -0.0021(13)