_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    C2/c 
  
_cell_length_a                    11.0648(6) 
_cell_length_b                    12.3888(7) 
_cell_length_c                    20.0121(11) 
_cell_angle_beta                  102.586(3) 
_cell_volume                      2677.3(3) 
_cell_formula_units_Z             4 

_diffrn_ambient_temperature       88(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 

_refine_ls_number_reflns          2287 
_refine_ls_number_parameters      206 
_refine_ls_number_restraints      8 
_refine_ls_R_factor_all           0.0329 
_refine_ls_R_factor_gt            0.0310 
_refine_ls_wR_factor_ref          0.0871 
_refine_ls_wR_factor_gt           0.0858 
_refine_ls_goodness_of_fit_ref    1.032 
_refine_ls_restrained_S_all       1.031 
_refine_ls_shift/su_max           0.001 
_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 
V1 V 0.81927(4) 0.56904(3) 0.673014(19) 0.01604(14) Uani 1 1 d . . . 
P1 P 0.94237(5) 0.71496(4) 0.80612(3) 0.01468(16) Uani 1 1 d . . . 
N1 N 0.69765(17) 0.71473(16) 0.63381(10) 0.0179(4) Uani 1 1 d . . . 
N2 N 0.73736(18) 0.54008(16) 0.56712(10) 0.0188(4) Uani 1 1 d . . . 
O1 O 0.89117(15) 0.45541(14) 0.68233(8) 0.0217(4) Uani 1 1 d . . . 
O2 O 0.85170(14) 0.63362(13) 0.76495(8) 0.0178(4) Uani 1 1 d . . . 
O3 O 1.05035(14) 0.65935(13) 0.85386(8) 0.0174(4) Uani 1 1 d . . . 
O4 O 0.87925(15) 0.79674(13) 0.84143(8) 0.0205(4) Uani 1 1 d . . . 
O5 O 1.0000 0.77991(17) 0.7500 0.0167(5) Uani 1 2 d S . . 
O1W O 0.66134(15) 0.50365(14) 0.69238(9) 0.0222(4) Uani 1 1 d D . . 
O2W O 0.86538(17) 0.23798(15) 0.65843(10) 0.0280(4) Uani 1 1 d D . . 
O3W O 1.0000 0.1053(2) 0.7500 0.0286(6) Uani 1 2 d SD . . 
C1 C 0.6894(2) 0.8037(2) 0.67034(12) 0.0211(5) Uani 1 1 d . . . 
H1 H 0.7245 0.8024 0.7181 0.025 Uiso 1 1 calc R . . 
C2 C 0.6323(2) 0.8974(2) 0.64214(13) 0.0240(5) Uani 1 1 d . . . 
H2 H 0.6286 0.9593 0.6696 0.029 Uiso 1 1 calc R . . 
C3 C 0.5809(2) 0.8984(2) 0.57277(14) 0.0278(6) Uani 1 1 d . . . 
H3 H 0.5410 0.9616 0.5519 0.033 Uiso 1 1 calc R . . 
C4 C 0.5873(2) 0.8072(2) 0.53367(13) 0.0256(6) Uani 1 1 d . . . 
H4 H 0.5518 0.8067 0.4860 0.031 Uiso 1 1 calc R . . 
C5 C 0.6473(2) 0.7162(2) 0.56597(12) 0.0195(5) Uani 1 1 d . . . 
C6 C 0.6621(2) 0.6146(2) 0.52988(12) 0.0201(5) Uani 1 1 d . . . 
C7 C 0.6009(2) 0.5950(2) 0.46235(13) 0.0278(6) Uani 1 1 d . . . 
H7 H 0.5484 0.6482 0.4369 0.033 Uiso 1 1 calc R . . 
C8 C 0.6179(2) 0.4970(2) 0.43314(13) 0.0316(6) Uani 1 1 d . . . 
H8 H 0.5773 0.4821 0.3872 0.038 Uiso 1 1 calc R . . 
C9 C 0.6941(3) 0.4207(2) 0.47107(14) 0.0299(6) Uani 1 1 d . . . 
H9 H 0.7067 0.3527 0.4517 0.036 Uiso 1 1 calc R . . 
C10 C 0.7517(2) 0.4451(2) 0.53761(13) 0.0244(5) Uani 1 1 d . . . 
H10 H 0.8038 0.3922 0.5637 0.029 Uiso 1 1 calc R . . 
H1W H 0.611(2) 0.5321(19) 0.7121(15) 0.033 Uiso 1 1 d D . . 
H2W H 0.641(3) 0.4397(10) 0.6847(16) 0.033 Uiso 1 1 d D . . 
H3W H 0.889(2) 0.3025(11) 0.6644(17) 0.042 Uiso 1 1 d D . . 
H4W H 0.7893(11) 0.242(2) 0.6590(17) 0.042 Uiso 1 1 d D . . 
H5W H 0.955(2) 0.1463(13) 0.7215(10) 0.043 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 
V1 0.0170(2) 0.0138(2) 0.0162(2) -0.00093(14) 0.00116(16) -0.00089(15) 
P1 0.0153(3) 0.0128(3) 0.0154(3) -0.0006(2) 0.0019(2) 0.0007(2) 
N1 0.0153(9) 0.0181(10) 0.0197(10) 0.0014(8) 0.0028(8) -0.0004(8) 
N2 0.0181(10) 0.0201(10) 0.0179(10) -0.0015(8) 0.0031(8) -0.0025(8) 
O1 0.0228(9) 0.0169(9) 0.0249(9) -0.0016(7) 0.0044(7) 0.0003(7) 
O2 0.0200(8) 0.0156(8) 0.0170(8) -0.0005(6) 0.0027(6) -0.0020(6) 
O3 0.0176(8) 0.0182(8) 0.0158(8) 0.0006(6) 0.0023(6) 0.0040(6) 
O4 0.0216(8) 0.0186(9) 0.0217(8) -0.0023(7) 0.0052(7) 0.0021(7) 
O5 0.0181(11) 0.0132(11) 0.0189(11) 0.000 0.0040(9) 0.000 
O1W 0.0209(9) 0.0170(9) 0.0309(10) -0.0057(7) 0.0107(7) -0.0053(7) 
O2W 0.0270(9) 0.0209(10) 0.0379(10) -0.0055(8) 0.0105(8) -0.0020(8) 
O3W 0.0292(14) 0.0196(13) 0.0399(15) 0.000 0.0142(12) 0.000 
C1 0.0195(12) 0.0219(13) 0.0214(12) -0.0001(10) 0.0035(9) 0.0003(10) 
C2 0.0231(12) 0.0200(13) 0.0299(13) -0.0010(10) 0.0077(10) 0.0017(10) 
C3 0.0263(13) 0.0243(13) 0.0324(14) 0.0108(11) 0.0057(11) 0.0082(11) 
C4 0.0244(13) 0.0323(15) 0.0197(12) 0.0063(11) 0.0037(10) 0.0031(11) 
C5 0.0157(11) 0.0224(13) 0.0208(12) 0.0013(9) 0.0048(9) -0.0010(9) 
C6 0.0158(11) 0.0265(13) 0.0183(11) 0.0020(10) 0.0040(9) -0.0014(10) 
C7 0.0243(13) 0.0369(15) 0.0203(12) -0.0001(11) 0.0004(10) 0.0026(11) 
C8 0.0302(14) 0.0414(17) 0.0204(13) -0.0079(12) -0.0006(11) -0.0027(12) 
C9 0.0346(15) 0.0274(14) 0.0271(14) -0.0105(11) 0.0053(11) -0.0030(12) 
C10 0.0257(13) 0.0213(13) 0.0256(13) -0.0044(10) 0.0046(10) -0.0021(10)