_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    C2/c  
  
_cell_length_a                    19.6222(3) 
_cell_length_b                    11.9186(2) 
_cell_length_c                    12.7670(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  117.7250(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      2643.01(7) 
_cell_formula_units_Z             4 
 
_diffrn_ambient_temperature       100(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          8703 
_refine_ls_number_parameters      237 
_refine_ls_number_restraints      14 
_refine_ls_R_factor_all           0.0600 
_refine_ls_R_factor_gt            0.0356 
_refine_ls_wR_factor_ref          0.0884 
_refine_ls_wR_factor_gt           0.0743 
_refine_ls_goodness_of_fit_ref    1.070 
_refine_ls_restrained_S_all       1.069 
_refine_ls_shift/su_max           0.002 
_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 
Np1 Np 0.5000 0.949664(9) 0.7500 0.02561(4) Uani 1 2 d S . . 
O1 O 0.46663(11) 0.78340(16) 0.82238(16) 0.0239(3) Uani 1 1 d . . . 
O2 O 0.38231(13) 0.6456(2) 0.7884(2) 0.0392(6) Uani 1 1 d . . . 
O3 O 0.26878(14) 0.7929(3) 0.64271(19) 0.0424(6) Uani 1 1 d . . . 
O4 O 0.36398(14) 0.90556(17) 0.65667(16) 0.0359(5) Uani 1 1 d . . . 
O5 O 0.43396(16) 1.11663(15) 0.65369(16) 0.0382(6) Uani 1 1 d . . . 
O6 O 0.4338(2) 1.3025(2) 0.6409(4) 0.0676(11) Uani 1 1 d . . . 
O7 O 0.43242(16) 1.03237(16) 0.85580(15) 0.0363(6) Uani 1 1 d . . . 
O8 O 0.43334(16) 1.07228(17) 1.02822(15) 0.0372(6) Uani 1 1 d . . . 
O9 O 0.29781(18) 1.1672(4) 0.7009(4) 0.0705(13) Uani 1 1 d D . . 
N1 N 0.39388(13) 0.66999(15) 0.50284(18) 0.0224(4) Uani 1 1 d D . . 
N2 N 0.47138(15) 0.5222(2) 0.6072(2) 0.0313(5) Uani 1 1 d D . . 
N3 N 0.34277(16) 0.4934(2) 0.4823(3) 0.0345(6) Uani 1 1 d D . . 
N4 N 0.2927(3) 1.1416(4) 0.4297(3) 0.0791(17) Uani 1 1 d D . . 
N5 N 0.2663(2) 0.9539(4) 0.3937(3) 0.0576(11) Uani 1 1 d D . . 
N6 N 0.1787(2) 1.0840(4) 0.2758(3) 0.0542(10) Uani 1 1 d D . . 
C1 C 0.39955(16) 0.7409(2) 0.7723(2) 0.0254(5) Uani 1 1 d . . . 
C2 C 0.33719(17) 0.8193(3) 0.68235(19) 0.0293(6) Uani 1 1 d . . . 
C3 C 0.4623(2) 1.2136(2) 0.6907(3) 0.0434(9) Uani 1 1 d . . . 
C4 C 0.4614(2) 1.03036(19) 0.96681(18) 0.0344(7) Uani 1 1 d . . . 
C5 C 0.40298(14) 0.56193(17) 0.53168(19) 0.0206(4) Uani 1 1 d . . . 
C6 C 0.2462(3) 1.0598(4) 0.3675(3) 0.0520(11) Uani 1 1 d . . . 
H1 H 0.3481(14) 0.696(3) 0.454(3) 0.034 Uiso 1 1 d D . . 
H1' H 0.4338(17) 0.714(3) 0.542(3) 0.034 Uiso 1 1 d D . . 
H1W H 0.332(3) 1.118(5) 0.731(7) 0.106 Uiso 1 1 d D . . 
H2 H 0.512(2) 0.568(3) 0.639(4) 0.047 Uiso 1 1 d D . . 
H2' H 0.474(3) 0.452(2) 0.631(4) 0.047 Uiso 1 1 d D . . 
H2W H 0.282(4) 1.152(7) 0.750(6) 0.106 Uiso 1 1 d D . . 
H3 H 0.2972(17) 0.521(4) 0.434(4) 0.052 Uiso 1 1 d D . . 
H3' H 0.351(3) 0.423(2) 0.504(5) 0.052 Uiso 1 1 d D . . 
H4 H 0.337(2) 1.134(7) 0.494(4) 0.119 Uiso 1 1 d D . . 
H4' H 0.276(5) 1.211(3) 0.410(7) 0.119 Uiso 1 1 d D . . 
H5 H 0.309(2) 0.934(6) 0.456(4) 0.086 Uiso 1 1 d D . . 
H5' H 0.230(3) 0.904(5) 0.357(6) 0.086 Uiso 1 1 d D . . 
H6 H 0.166(4) 1.155(2) 0.262(6) 0.081 Uiso 1 1 d D . . 
H6' H 0.148(3) 1.031(4) 0.231(5) 0.081 Uiso 1 1 d D . . 
 
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 
Np1 0.04893(9) 0.00643(4) 0.00593(4) 0.000 -0.00032(4) 0.000 
O1 0.0245(8) 0.0212(7) 0.0201(7) 0.0092(6) 0.0053(6) 0.0059(6) 
O2 0.0235(9) 0.0481(14) 0.0367(11) 0.0232(10) 0.0063(8) -0.0005(9) 
O3 0.0274(10) 0.0631(17) 0.0215(8) -0.0072(9) -0.0016(7) 0.0206(11) 
O4 0.0499(12) 0.0205(8) 0.0133(6) -0.0020(5) -0.0056(7) 0.0160(8) 
O5 0.0622(14) 0.0126(6) 0.0144(6) 0.0040(5) -0.0035(8) 0.0049(8) 
O6 0.073(2) 0.0174(9) 0.090(3) 0.0282(13) 0.0189(19) 0.0098(11) 
O7 0.0664(15) 0.0172(7) 0.0069(5) 0.0007(5) 0.0015(7) 0.0104(8) 
O8 0.0666(15) 0.0182(7) 0.0088(5) -0.0001(5) 0.0024(7) 0.0098(8) 
O9 0.0384(15) 0.082(2) 0.071(2) 0.059(2) 0.0085(14) -0.0021(15) 
N1 0.0267(9) 0.0112(6) 0.0178(7) 0.0010(5) 0.0007(6) -0.0002(6) 
N2 0.0274(11) 0.0202(8) 0.0313(11) 0.0103(8) 0.0011(8) 0.0042(8) 
N3 0.0306(12) 0.0180(9) 0.0423(14) -0.0034(9) 0.0063(10) -0.0100(8) 
N4 0.092(3) 0.055(2) 0.0246(12) -0.0106(14) -0.0281(16) 0.028(2) 
N5 0.058(2) 0.062(2) 0.0208(11) 0.0094(13) -0.0088(12) -0.0047(17) 
N6 0.0478(18) 0.081(3) 0.0170(10) 0.0182(14) 0.0008(11) 0.0043(18) 
C1 0.0253(11) 0.0316(11) 0.0161(8) 0.0085(8) 0.0069(8) 0.0097(9) 
C2 0.0323(12) 0.0346(12) 0.0105(7) -0.0031(7) 0.0010(7) 0.0188(10) 
C3 0.066(2) 0.0098(8) 0.0383(15) 0.0081(9) 0.0104(15) 0.0038(11) 
C4 0.0658(19) 0.0111(7) 0.0078(6) 0.0000(5) 0.0015(9) 0.0070(9) 
C5 0.0244(10) 0.0123(7) 0.0167(7) 0.0013(6) 0.0024(7) -0.0010(6) 
C6 0.053(2) 0.069(3) 0.0111(9) 0.0055(12) -0.0044(11) 0.0095(19)