_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 2/c'

_cell_length_a                   12.986(5)
_cell_length_b                   16.183(6)
_cell_length_c                   11.714(5)
_cell_angle_beta                 104.927(6)
_cell_volume                     2378.8(16)
_cell_formula_units_Z            2

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_refine_ls_number_reflns         7027
_refine_ls_number_parameters     254
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0263

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
Zr1 Zr 0.5000 0.28002(2) 0.2500 0.00895(5) Uani 1 2 d S T P . .
Fe1 Fe 0.5000 0.52984(2) 0.2500 0.01009(6) Uani 1 2 d S T P . .
O2 O 0.53183(7) 0.29105(5) 0.42265(7) 0.01332(16) Uani 1 1 d . . . . .
O1 O 0.37519(7) 0.20342(5) 0.24582(7) 0.01271(16) Uani 1 1 d . . . . .
N1 N 0.36131(8) 0.37573(6) 0.24614(8) 0.01111(18) Uani 1 1 d . . . . .
C1 C 0.36687(9) 0.45824(7) 0.20609(10) 0.0116(2) Uani 1 1 d . . . . .
C2 C 0.34435(9) 0.53370(7) 0.25909(10) 0.0136(2) Uani 1 1 d . . . . .
H2 H 0.3192 0.5388 0.3326 0.016 Uiso 1 1 calc R U . . .
C3 C 0.36408(10) 0.60016(7) 0.18769(11) 0.0150(2) Uani 1 1 d . . . . .
H3 H 0.3565 0.6603 0.2034 0.018 Uiso 1 1 calc R U . . .
C4 C 0.39838(10) 0.56632(7) 0.09173(10) 0.0147(2) Uani 1 1 d . . . . .
H4 H 0.4190 0.5986 0.0283 0.018 Uiso 1 1 calc R U . . .
C5 C 0.40122(9) 0.47847(7) 0.10311(10) 0.0129(2) Uani 1 1 d . . . . .
H5 H 0.4222 0.4384 0.0482 0.015 Uiso 1 1 calc R U . . .
C6 C 0.28563(9) 0.35838(7) 0.29555(10) 0.0131(2) Uani 1 1 d . . . . .
H6 H 0.2428 0.4034 0.3077 0.016 Uiso 1 1 calc R U . . .
C7 C 0.25866(9) 0.27814(7) 0.33454(10) 0.0121(2) Uani 1 1 d . . . . .
C8 C 0.29929(9) 0.20253(7) 0.30236(10) 0.0115(2) Uani 1 1 d . . . . .
C9 C 0.25458(9) 0.12686(7) 0.32804(10) 0.0119(2) Uani 1 1 d . . . . .
C10 C 0.17749(9) 0.13048(7) 0.39086(10) 0.0135(2) Uani 1 1 d . . . . .
H10 H 0.1491 0.0798 0.4101 0.016 Uiso 1 1 calc R U . . .
C11 C 0.13880(9) 0.20400(7) 0.42776(10) 0.0134(2) Uani 1 1 d . . . . .
C12 C 0.17935(9) 0.27709(7) 0.39635(10) 0.0139(2) Uani 1 1 d . . . . .
H12 H 0.1528 0.3281 0.4172 0.017 Uiso 1 1 calc R U . . .
C13 C 0.05309(10) 0.20545(8) 0.49623(11) 0.0165(2) Uani 1 1 d . . . . .
C14 C -0.04454(11) 0.25155(10) 0.42411(15) 0.0302(3) Uani 1 1 d . . . . .
H14A H -0.0998 0.2522 0.4674 0.045 Uiso 1 1 calc R U . . .
H14B H -0.0719 0.2237 0.3480 0.045 Uiso 1 1 calc R U . . .
H14C H -0.0247 0.3084 0.4105 0.045 Uiso 1 1 calc R U . . .
C15 C 0.09825(13) 0.24783(11) 0.61520(13) 0.0325(3) Uani 1 1 d . . . . .
H15A H 0.1598 0.2165 0.6609 0.049 Uiso 1 1 calc R U . . .
H15B H 0.0434 0.2500 0.6590 0.049 Uiso 1 1 calc R U . . .
H15C H 0.1206 0.3041 0.6021 0.049 Uiso 1 1 calc R U . . .
C16 C 0.01770(12) 0.11809(9) 0.52056(14) 0.0261(3) Uani 1 1 d . . . . .
H16A H -0.0374 0.1218 0.5639 0.039 Uiso 1 1 calc R U . . .
H16B H 0.0790 0.0874 0.5679 0.039 Uiso 1 1 calc R U . . .
H16C H -0.0110 0.0893 0.4455 0.039 Uiso 1 1 calc R U . . .
C17 C 0.29294(9) 0.04405(7) 0.28980(10) 0.0133(2) Uani 1 1 d . . . . .
C18 C 0.22782(11) -0.02918(7) 0.31772(12) 0.0192(2) Uani 1 1 d . . . . .
H18A H 0.1522 -0.0207 0.2788 0.029 Uiso 1 1 calc R U . . .
H18B H 0.2374 -0.0330 0.4033 0.029 Uiso 1 1 calc R U . . .
H18C H 0.2523 -0.0805 0.2888 0.029 Uiso 1 1 calc R U . . .
C19 C 0.28153(10) 0.04256(7) 0.15605(11) 0.0166(2) Uani 1 1 d . . . . .
H19A H 0.3264 0.0858 0.1354 0.025 Uiso 1 1 calc R U . . .
H19B H 0.2069 0.0524 0.1140 0.025 Uiso 1 1 calc R U . . .
H19C H 0.3040 -0.0115 0.1334 0.025 Uiso 1 1 calc R U . . .
C20 C 0.40972(10) 0.03009(7) 0.35712(11) 0.0181(2) Uani 1 1 d . . . . .
H20A H 0.4153 0.0272 0.4421 0.027 Uiso 1 1 calc R U . . .
H20B H 0.4533 0.0760 0.3413 0.027 Uiso 1 1 calc R U . . .
H20C H 0.4351 -0.0218 0.3310 0.027 Uiso 1 1 calc R U . . .
C21 C 0.58459(11) 0.27867(7) 0.54167(10) 0.0163(2) Uani 1 1 d . . . . .
H21 H 0.5759 0.3296 0.5865 0.020 Uiso 1 1 calc R U . . .
C22 C 0.53339(15) 0.20725(9) 0.59013(13) 0.0317(3) Uani 1 1 d . . . . .
H22A H 0.5413 0.1566 0.5474 0.047 Uiso 1 1 calc R U . . .
H22B H 0.4575 0.2189 0.5800 0.047 Uiso 1 1 calc R U . . .
H22C H 0.5682 0.2001 0.6743 0.047 Uiso 1 1 calc R U . . .
C23 C 0.70288(12) 0.26541(10) 0.55443(13) 0.0298(3) Uani 1 1 d . . . . .
H23A H 0.7317 0.3125 0.5200 0.045 Uiso 1 1 calc R U . . .
H23B H 0.7132 0.2146 0.5132 0.045 Uiso 1 1 calc R U . . .
H23C H 0.7400 0.2606 0.6383 0.045 Uiso 1 1 calc R U . . .

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
Zr1 0.00914(7) 0.00903(7) 0.00950(7) 0.000 0.00390(5) 0.000
Fe1 0.01260(11) 0.00858(10) 0.00918(10) 0.000 0.00295(8) 0.000
O2 0.0149(4) 0.0150(4) 0.0105(4) 0.0015(3) 0.0043(3) 0.0014(3)
O1 0.0124(4) 0.0113(3) 0.0164(4) 0.0001(3) 0.0072(3) -0.0007(3)
N1 0.0121(4) 0.0097(4) 0.0114(4) 0.0000(3) 0.0028(3) -0.0006(3)
C1 0.0120(5) 0.0105(5) 0.0120(5) 0.0010(4) 0.0024(4) 0.0003(4)
C2 0.0132(5) 0.0129(5) 0.0152(5) 0.0002(4) 0.0046(4) 0.0017(4)
C3 0.0165(6) 0.0116(5) 0.0159(5) 0.0009(4) 0.0025(4) 0.0025(4)
C4 0.0172(6) 0.0131(5) 0.0129(5) 0.0022(4) 0.0023(4) 0.0000(4)
C5 0.0152(5) 0.0127(5) 0.0105(5) -0.0002(4) 0.0027(4) -0.0010(4)
C6 0.0129(5) 0.0118(5) 0.0144(5) -0.0002(4) 0.0034(4) 0.0010(4)
C7 0.0108(5) 0.0126(5) 0.0132(5) 0.0002(4) 0.0035(4) -0.0009(4)
C8 0.0100(5) 0.0135(5) 0.0109(5) 0.0003(4) 0.0025(4) -0.0003(4)
C9 0.0111(5) 0.0131(5) 0.0109(5) 0.0008(4) 0.0016(4) -0.0005(4)
C10 0.0114(5) 0.0158(5) 0.0132(5) 0.0021(4) 0.0031(4) -0.0031(4)
C11 0.0100(5) 0.0187(5) 0.0112(5) 0.0009(4) 0.0024(4) -0.0016(4)
C12 0.0126(5) 0.0155(5) 0.0146(5) -0.0005(4) 0.0051(4) 0.0003(4)
C13 0.0137(5) 0.0222(6) 0.0152(5) 0.0015(4) 0.0070(4) -0.0015(4)
C14 0.0172(7) 0.0398(8) 0.0374(8) 0.0126(7) 0.0140(6) 0.0077(6)
C15 0.0351(9) 0.0453(9) 0.0217(7) -0.0106(6) 0.0155(6) -0.0128(7)
C16 0.0232(7) 0.0285(7) 0.0323(7) 0.0044(6) 0.0172(6) -0.0041(5)
C17 0.0150(5) 0.0114(5) 0.0135(5) 0.0007(4) 0.0038(4) -0.0015(4)
C18 0.0249(7) 0.0137(5) 0.0203(6) -0.0002(4) 0.0083(5) -0.0050(5)
C19 0.0199(6) 0.0158(5) 0.0148(5) -0.0013(4) 0.0055(4) -0.0025(4)
C20 0.0179(6) 0.0145(5) 0.0201(6) 0.0021(4) 0.0015(5) 0.0027(4)
C21 0.0221(6) 0.0159(5) 0.0102(5) -0.0002(4) 0.0032(4) 0.0040(4)
C22 0.0503(10) 0.0268(7) 0.0190(7) 0.0079(5) 0.0110(6) -0.0049(6)
C23 0.0228(7) 0.0391(8) 0.0232(7) -0.0016(6) -0.0020(5) 0.0095(6)