_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'

_cell_length_a                   10.2000(5)
_cell_length_b                   17.5694(9)
_cell_length_c                   15.3415(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.9848(7)
_cell_angle_gamma                90
_cell_volume                     2707.7(2)
_cell_formula_units_Z            4

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_refine_ls_number_reflns         6614
_refine_ls_number_parameters     254
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0192

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
La1 La 0.36638(2) 0.62749(2) 0.71790(2) 0.02030(6) Uani 1 1 d . . . . .
I1 I 0.23039(2) 0.77818(2) 0.76978(2) 0.02569(6) Uani 1 1 d . . . . .
I2 I 0.51601(3) 0.48032(2) 0.67027(2) 0.03711(7) Uani 1 1 d . . . . .
I3 I 0.13484(2) 0.53715(2) 0.78951(2) 0.03012(7) Uani 1 1 d . . . . .
N1 N 0.1940(3) 0.6014(2) 0.5682(2) 0.0337(7) Uani 1 1 d . . . . .
N2 N 0.4693(3) 0.6118(2) 0.8903(2) 0.0341(8) Uani 1 1 d . . . . .
N3 N 0.6125(3) 0.6889(2) 0.7523(2) 0.0343(7) Uani 1 1 d . . . . .
N4 N 0.4235(4) 0.7164(2) 0.5867(2) 0.0363(8) Uani 1 1 d . . . . .
C1 C 0.0880(5) 0.6481(3) 0.5546(3) 0.0456(11) Uani 1 1 d . . . . .
H1A H 0.0818 0.6866 0.5971 0.055 Uiso 1 1 calc R U . . .
C2 C -0.0127(5) 0.6427(3) 0.4817(3) 0.0505(12) Uani 1 1 d . . . . .
H2A H -0.0883 0.6751 0.4757 0.061 Uiso 1 1 calc R U . . .
C3 C -0.0003(5) 0.5893(3) 0.4179(3) 0.0433(11) Uani 1 1 d . . . . .
H3A H -0.0664 0.5852 0.3662 0.052 Uiso 1 1 calc R U . . .
C4 C 0.1072(5) 0.5426(3) 0.4296(3) 0.0425(10) Uani 1 1 d . . . . .
H4A H 0.1175 0.5056 0.3862 0.051 Uiso 1 1 calc R U . . .
C5 C 0.2022(4) 0.5496(3) 0.5061(3) 0.0392(10) Uani 1 1 d . . . . .
H5A H 0.2761 0.5158 0.5144 0.047 Uiso 1 1 calc R U . . .
C6 C 0.4084(5) 0.6402(3) 0.9533(3) 0.0440(11) Uani 1 1 d . . . . .
H6A H 0.3265 0.6664 0.9362 0.053 Uiso 1 1 calc R U . . .
C7 C 0.4596(6) 0.6332(3) 1.0429(3) 0.0551(13) Uani 1 1 d . . . . .
H7A H 0.4149 0.6554 1.0861 0.066 Uiso 1 1 calc R U . . .
C8 C 0.5768(6) 0.5933(3) 1.0679(3) 0.0579(16) Uani 1 1 d . . . . .
H8A H 0.6124 0.5858 1.1287 0.069 Uiso 1 1 calc R U . . .
C9 C 0.6401(5) 0.5651(3) 1.0046(4) 0.0523(13) Uani 1 1 d . . . . .
H9A H 0.7224 0.5391 1.0204 0.063 Uiso 1 1 calc R U . . .
C10 C 0.5840(4) 0.5746(3) 0.9167(3) 0.0408(10) Uani 1 1 d . . . . .
H10A H 0.6289 0.5537 0.8729 0.049 Uiso 1 1 calc R U . . .
C11 C 0.6191(5) 0.7603(3) 0.7819(4) 0.0612(17) Uani 1 1 d . . . . .
H11A H 0.5429 0.7814 0.8006 0.073 Uiso 1 1 calc R U . . .
C12 C 0.7316(5) 0.8052(3) 0.7865(5) 0.0669(18) Uani 1 1 d . . . . .
H12A H 0.7317 0.8560 0.8080 0.080 Uiso 1 1 calc R U . . .
C13 C 0.8415(4) 0.7763(3) 0.7602(3) 0.0426(11) Uani 1 1 d . . . . .
H13A H 0.9186 0.8068 0.7607 0.051 Uiso 1 1 calc R U . . .
C14 C 0.8387(5) 0.7030(3) 0.7332(4) 0.0502(13) Uani 1 1 d . . . . .
H14A H 0.9152 0.6804 0.7164 0.060 Uiso 1 1 calc R U . . .
C15 C 0.7230(4) 0.6616(3) 0.7303(4) 0.0445(11) Uani 1 1 d . . . . .
H15A H 0.7229 0.6101 0.7113 0.053 Uiso 1 1 calc R U . . .
C16 C 0.4869(5) 0.6805(3) 0.5307(3) 0.0435(11) Uani 1 1 d . . . . .
H16A H 0.4933 0.6267 0.5351 0.052 Uiso 1 1 calc R U . . .
C17 C 0.5442(5) 0.7156(3) 0.4663(3) 0.0482(12) Uani 1 1 d . . . . .
H17A H 0.5898 0.6871 0.4283 0.058 Uiso 1 1 calc R U . . .
C18 C 0.5330(5) 0.7950(3) 0.4591(3) 0.0489(12) Uani 1 1 d . . . . .
H18A H 0.5697 0.8217 0.4151 0.059 Uiso 1 1 calc R U . . .
C19 C 0.4692(7) 0.8324(3) 0.5156(5) 0.0683(19) Uani 1 1 d . . . . .
H19A H 0.4602 0.8862 0.5119 0.082 Uiso 1 1 calc R U . . .
C20 C 0.4161(6) 0.7919(3) 0.5799(4) 0.0618(16) Uani 1 1 d . . . . .
H20A H 0.3732 0.8193 0.6204 0.074 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
La1 0.02004(10) 0.02222(10) 0.01904(10) -0.00029(7) 0.00447(7) 0.00067(6)
I1 0.02428(11) 0.02677(11) 0.02749(12) -0.00210(8) 0.00864(9) 0.00327(8)
I2 0.04074(15) 0.02476(12) 0.04635(16) -0.00347(10) 0.00903(11) 0.00806(10)
I3 0.02957(13) 0.03297(12) 0.02808(13) -0.00043(9) 0.00572(9) -0.00719(9)
N1 0.0362(18) 0.0370(18) 0.0267(16) 0.0002(14) 0.0021(14) -0.0091(14)
N2 0.0355(18) 0.0391(19) 0.0256(16) 0.0097(14) -0.0011(14) -0.0104(14)
N3 0.0253(16) 0.0425(19) 0.0355(19) -0.0041(15) 0.0061(14) -0.0080(14)
N4 0.0372(19) 0.041(2) 0.0333(19) 0.0102(15) 0.0132(15) -0.0016(15)
C1 0.053(3) 0.043(2) 0.035(2) -0.005(2) -0.009(2) 0.000(2)
C2 0.056(3) 0.050(3) 0.039(3) -0.004(2) -0.013(2) 0.010(2)
C3 0.055(3) 0.041(2) 0.027(2) 0.0058(17) -0.0125(19) -0.013(2)
C4 0.053(3) 0.046(2) 0.027(2) -0.0077(18) 0.0019(18) -0.009(2)
C5 0.037(2) 0.048(3) 0.032(2) -0.0014(19) 0.0049(17) -0.0049(19)
C6 0.058(3) 0.041(2) 0.030(2) 0.0010(19) 0.000(2) -0.004(2)
C7 0.092(4) 0.043(3) 0.027(2) -0.0020(19) 0.003(2) -0.002(2)
C8 0.087(4) 0.042(3) 0.032(2) 0.010(2) -0.025(3) -0.020(3)
C9 0.048(3) 0.052(3) 0.047(3) 0.018(2) -0.017(2) -0.014(2)
C10 0.034(2) 0.044(2) 0.041(2) 0.0115(19) -0.0011(17) -0.0033(18)
C11 0.029(2) 0.056(3) 0.104(5) -0.042(3) 0.028(3) -0.012(2)
C12 0.039(3) 0.056(3) 0.108(5) -0.033(3) 0.021(3) -0.015(2)
C13 0.027(2) 0.047(3) 0.054(3) -0.001(2) 0.0077(19) -0.0086(18)
C14 0.026(2) 0.055(3) 0.071(4) -0.012(3) 0.015(2) -0.003(2)
C15 0.032(2) 0.038(2) 0.064(3) -0.008(2) 0.010(2) -0.0040(17)
C16 0.059(3) 0.043(2) 0.033(2) 0.0020(19) 0.020(2) -0.009(2)
C17 0.062(3) 0.051(3) 0.036(3) 0.000(2) 0.024(2) -0.009(2)
C18 0.053(3) 0.057(3) 0.041(3) 0.018(2) 0.021(2) -0.006(2)
C19 0.083(4) 0.051(3) 0.084(4) 0.034(3) 0.054(4) 0.020(3)
C20 0.074(4) 0.053(3) 0.071(4) 0.019(3) 0.047(3) 0.017(3)