_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'

_cell_length_a                   10.1924(3)
_cell_length_b                   13.7234(4)
_cell_length_c                   18.6482(5)
_cell_volume                     2608.41(13)
_cell_formula_units_Z            4

_diffrn_ambient_temperature      180.00(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_source_type              'Enhance (Mo) X-ray Source'

_refine_ls_number_parameters     296
_refine_ls_number_reflns         5924
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0216

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.44829(2) 0.53669(2) 0.61165(2) 0.01884(7) Uani 1 1 d . . . . .
Si1 Si 0.69940(5) 0.36799(4) 0.55466(3) 0.02494(12) Uani 1 1 d . . . . .
Si2 Si 0.73384(5) 0.59227(4) 0.70049(3) 0.02135(11) Uani 1 1 d . . . . .
C1 C 0.61862(17) 0.48895(13) 0.56710(9) 0.0190(3) Uani 1 1 d . . . . .
C2 C 0.64083(16) 0.57405(12) 0.61553(10) 0.0182(3) Uani 1 1 d . . . . .
C3 C 0.56877(17) 0.63673(13) 0.56494(9) 0.0180(3) Uani 1 1 d . . . . .
C4 C 0.54528(18) 0.55347(12) 0.51793(9) 0.0195(3) Uani 1 1 d . . . . .
C5 C 0.7245(3) 0.3451(2) 0.45635(13) 0.0469(6) Uani 1 1 d . . . . .
H5A H 0.645096 0.319754 0.435905 0.070 Uiso 1 1 calc GR . . . .
H5B H 0.794072 0.298699 0.449939 0.070 Uiso 1 1 calc GR . . . .
H5C H 0.747281 0.405038 0.432941 0.070 Uiso 1 1 calc GR . . . .
C6 C 0.6059(3) 0.26273(17) 0.59221(18) 0.0515(7) Uani 1 1 d . . . . .
H6A H 0.590948 0.273017 0.642477 0.077 Uiso 1 1 calc GR . . . .
H6B H 0.655392 0.203922 0.585548 0.077 Uiso 1 1 calc GR . . . .
H6C H 0.523161 0.257131 0.567927 0.077 Uiso 1 1 calc GR . . . .
C7 C 0.8673(2) 0.36727(18) 0.59589(14) 0.0393(5) Uani 1 1 d . . . . .
H7A H 0.918404 0.419537 0.576115 0.059 Uiso 1 1 calc GR . . . .
H7B H 0.909549 0.306258 0.585819 0.059 Uiso 1 1 calc GR . . . .
H7C H 0.859926 0.375648 0.646842 0.059 Uiso 1 1 calc GR . . . .
C8 C 0.7198(2) 0.48211(16) 0.75905(12) 0.0337(5) Uani 1 1 d . . . . .
H8A H 0.637544 0.483591 0.784071 0.051 Uiso 1 1 calc GR . . . .
H8B H 0.790437 0.481760 0.793126 0.051 Uiso 1 1 calc GR . . . .
H8C H 0.724341 0.424445 0.730016 0.051 Uiso 1 1 calc GR . . . .
C9 C 0.9094(2) 0.61822(16) 0.67794(12) 0.0309(4) Uani 1 1 d . . . . .
H9A H 0.948660 0.561149 0.657322 0.046 Uiso 1 1 calc GR . . . .
H9B H 0.955910 0.635902 0.720766 0.046 Uiso 1 1 calc GR . . . .
H9C H 0.913583 0.670925 0.644166 0.046 Uiso 1 1 calc GR . . . .
C10 C 0.6713(3) 0.69880(16) 0.75345(11) 0.0360(5) Uani 1 1 d . . . . .
H10A H 0.701250 0.758258 0.731819 0.054 Uiso 1 1 calc GR . . . .
H10B H 0.703618 0.694841 0.801728 0.054 Uiso 1 1 calc GR . . . .
H10C H 0.577166 0.697807 0.753921 0.054 Uiso 1 1 calc GR . . . .
C11 C 0.54473(18) 0.74226(13) 0.56015(9) 0.0189(3) Uani 1 1 d . . . . .
C12 C 0.63397(19) 0.80809(14) 0.58957(10) 0.0241(4) Uani 1 1 d . . . . .
H12 H 0.710131 0.784788 0.611024 0.029 Uiso 1 1 calc R . . . .
C13 C 0.6111(2) 0.90814(15) 0.58741(12) 0.0325(5) Uani 1 1 d . . . . .
H13 H 0.671016 0.950894 0.608035 0.039 Uiso 1 1 calc R . . . .
C14 C 0.4995(2) 0.94385(15) 0.55464(13) 0.0334(5) Uani 1 1 d . . . . .
H14 H 0.483867 1.010599 0.553459 0.040 Uiso 1 1 calc R . . . .
C15 C 0.4106(2) 0.87990(16) 0.52344(11) 0.0300(4) Uani 1 1 d . . . . .
H15 H 0.336213 0.903984 0.500627 0.036 Uiso 1 1 calc R . . . .
C16 C 0.4325(2) 0.77992(14) 0.52623(10) 0.0241(4) Uani 1 1 d . . . . .
H16 H 0.372324 0.737568 0.505424 0.029 Uiso 1 1 calc R . . . .
C17 C 0.49473(17) 0.54234(15) 0.44474(10) 0.0216(3) Uani 1 1 d . . . . .
C18 C 0.50691(19) 0.61832(15) 0.39518(10) 0.0268(4) Uani 1 1 d . . . . .
H18 H 0.545261 0.676743 0.409308 0.032 Uiso 1 1 calc R . . . .
C19 C 0.4624(2) 0.60774(17) 0.32492(11) 0.0325(5) Uani 1 1 d . . . . .
H19 H 0.469501 0.659387 0.292867 0.039 Uiso 1 1 calc R . . . .
C20 C 0.4075(2) 0.52031(19) 0.30276(11) 0.0356(5) Uani 1 1 d . . . . .
H20 H 0.378593 0.512964 0.255766 0.043 Uiso 1 1 calc R . . . .
C21 C 0.3959(2) 0.44421(18) 0.35080(12) 0.0350(5) Uani 1 1 d . . . . .
H21 H 0.359777 0.385415 0.335771 0.042 Uiso 1 1 calc R . . . .
C22 C 0.4376(2) 0.45450(15) 0.42141(11) 0.0286(4) Uani 1 1 d . . . . .
H22 H 0.427594 0.403053 0.453408 0.034 Uiso 1 1 calc R . . . .
C23 C 0.2941(3) 0.72134(18) 0.69169(14) 0.0426(6) Uani 1 1 d . . . . .
H23A H 0.370761 0.741117 0.717792 0.064 Uiso 1 1 calc GR . . . .
H23B H 0.217870 0.729631 0.721330 0.064 Uiso 1 1 calc GR . . . .
H23C H 0.285446 0.760548 0.649321 0.064 Uiso 1 1 calc GR . . . .
C24 C 0.3068(2) 0.61635(15) 0.67084(11) 0.0288(4) Uani 1 1 d . . . . .
C25 C 0.25310(19) 0.58145(15) 0.60535(12) 0.0307(4) Uani 1 1 d . . . . .
H25 H 0.211770 0.624631 0.574256 0.037 Uiso 1 1 calc R . . . .
C26 C 0.2620(2) 0.48141(16) 0.58698(13) 0.0337(5) Uani 1 1 d . . . . .
H26 H 0.223987 0.458698 0.544831 0.040 Uiso 1 1 calc R . . . .
C27 C 0.3286(2) 0.41656(15) 0.63284(13) 0.0337(5) Uani 1 1 d . . . . .
H27 H 0.334569 0.350924 0.620867 0.040 Uiso 1 1 calc R . . . .
C28 C 0.3862(2) 0.45054(16) 0.69653(12) 0.0319(4) Uani 1 1 d . . . . .
H28 H 0.432170 0.407839 0.725983 0.038 Uiso 1 1 calc R . . . .
C29 C 0.3740(2) 0.55005(16) 0.71587(11) 0.0290(4) Uani 1 1 d . . . . .
H29 H 0.410510 0.571985 0.758621 0.035 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 0.01716(12) 0.01769(12) 0.02168(12) -0.00099(10) 0.00293(10) -0.00025(9)
Si1 0.0247(3) 0.0188(2) 0.0313(3) -0.0031(2) 0.0024(2) 0.00424(19)
Si2 0.0238(3) 0.0216(2) 0.0186(2) 0.00121(18) -0.00293(19) 0.00173(19)
C1 0.0185(8) 0.0187(8) 0.0199(8) -0.0016(6) 0.0031(7) 0.0008(6)
C2 0.0171(8) 0.0178(7) 0.0196(8) -0.0002(7) 0.0018(7) 0.0013(6)
C3 0.0162(8) 0.0196(8) 0.0182(7) -0.0007(6) 0.0008(6) -0.0009(6)
C4 0.0181(8) 0.0204(8) 0.0198(8) -0.0017(6) 0.0025(7) 0.0002(7)
C5 0.0480(14) 0.0523(15) 0.0404(12) -0.0188(11) 0.0000(11) 0.0212(12)
C6 0.0435(14) 0.0227(11) 0.088(2) 0.0077(12) 0.0114(14) 0.0022(10)
C7 0.0310(11) 0.0361(11) 0.0508(14) -0.0039(10) -0.0029(10) 0.0125(9)
C8 0.0352(11) 0.0353(12) 0.0306(10) 0.0117(9) -0.0007(9) 0.0044(9)
C9 0.0261(10) 0.0317(11) 0.0348(10) 0.0055(8) -0.0081(8) -0.0019(8)
C10 0.0492(14) 0.0331(11) 0.0256(10) -0.0068(9) -0.0010(10) 0.0043(10)
C11 0.0192(8) 0.0201(8) 0.0174(7) 0.0009(6) 0.0023(7) 0.0001(7)
C12 0.0226(9) 0.0245(9) 0.0252(9) 0.0026(7) -0.0048(7) -0.0022(7)
C13 0.0364(11) 0.0227(10) 0.0386(11) -0.0005(8) -0.0071(9) -0.0072(9)
C14 0.0422(12) 0.0183(9) 0.0397(12) 0.0023(8) -0.0035(10) 0.0031(8)
C15 0.0279(10) 0.0282(10) 0.0340(10) 0.0048(8) -0.0063(8) 0.0066(8)
C16 0.0228(9) 0.0246(9) 0.0249(9) 0.0001(7) -0.0055(7) 0.0008(7)
C17 0.0170(8) 0.0262(9) 0.0215(8) -0.0053(7) -0.0007(7) 0.0021(7)
C18 0.0273(9) 0.0298(10) 0.0233(9) -0.0035(8) 0.0001(8) 0.0030(8)
C19 0.0311(11) 0.0433(12) 0.0230(9) 0.0003(8) 0.0006(8) 0.0097(9)
C20 0.0231(10) 0.0608(15) 0.0228(9) -0.0151(10) -0.0049(7) 0.0091(9)
C21 0.0252(10) 0.0432(13) 0.0365(11) -0.0194(9) -0.0029(9) -0.0025(9)
C22 0.0254(9) 0.0290(9) 0.0314(9) -0.0084(8) 0.0008(8) -0.0010(8)
C23 0.0447(14) 0.0357(12) 0.0472(14) -0.0050(10) 0.0120(11) 0.0098(10)
C24 0.0246(10) 0.0295(10) 0.0323(10) -0.0013(8) 0.0110(8) 0.0021(8)
C25 0.0174(8) 0.0361(10) 0.0384(11) 0.0014(9) 0.0039(9) 0.0031(7)
C26 0.0194(9) 0.0397(12) 0.0421(11) -0.0070(9) 0.0024(8) -0.0087(8)
C27 0.0271(10) 0.0239(10) 0.0501(13) -0.0022(9) 0.0122(9) -0.0075(8)
C28 0.0288(10) 0.0298(10) 0.0371(11) 0.0094(9) 0.0114(9) -0.0022(8)
C29 0.0254(10) 0.0360(11) 0.0256(9) -0.0002(8) 0.0090(7) -0.0021(8)