# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

 
data_mo_wyt_50_2_0m 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C H N O' 
_chemical_formula_weight          43.03 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    5.8357(10) 
_cell_length_b                    9.4747(16) 
_cell_length_c                    14.918(3) 
_cell_angle_alpha                 72.258(5) 
_cell_angle_beta                  81.924(6) 
_cell_angle_gamma                 89.067(5) 
_cell_volume                      777.5(2) 
_cell_formula_units_Z             16 
_cell_measurement_temperature     273(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.470 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              352 
_exptl_absorpt_coefficient_mu     0.132 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       273(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             6917 
_diffrn_reflns_av_R_equivalents   0.0389 
_diffrn_reflns_av_sigmaI/netI     0.0578 
_diffrn_reflns_limit_h_min        -6 
_diffrn_reflns_limit_h_max        6 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          2.26 
_diffrn_reflns_theta_max          25.07 
_reflns_number_total              2735 
_reflns_number_gt                 1716 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          2735 
_refine_ls_number_parameters      199 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1703 
_refine_ls_R_factor_gt            0.1252 
_refine_ls_wR_factor_ref          0.4085 
_refine_ls_wR_factor_gt           0.3787 
_refine_ls_goodness_of_fit_ref    1.537 
_refine_ls_restrained_S_all       1.537 
_refine_ls_shift/su_max           0.000 
_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 
O3 O 1.1896(5) 1.0764(4) 0.0706(2) 0.0489(11) Uani 1 1 d . . . 
O2 O 0.5903(7) 0.4006(4) 0.1994(3) 0.0662(13) Uani 1 1 d . . . 
C9 C 1.2033(8) 0.5342(5) 0.3648(3) 0.0388(12) Uani 1 1 d . . . 
C14 C 1.3777(8) 0.8613(5) 0.1444(4) 0.0447(13) Uani 1 1 d . . . 
C13 C 1.1811(8) 0.9473(5) 0.1417(3) 0.0382(12) Uani 1 1 d . . . 
N1 N 1.3371(7) 0.5221(5) 0.4265(3) 0.0477(12) Uani 1 1 d . . . 
C10 C 1.1932(8) 0.6771(5) 0.2856(3) 0.0368(12) Uani 1 1 d . . . 
C15 C 1.3865(8) 0.7280(6) 0.2154(4) 0.0467(14) Uani 1 1 d . . . 
C11 C 0.9990(9) 0.7609(6) 0.2820(4) 0.0462(14) Uani 1 1 d . . . 
C7 C 0.9164(8) 0.3949(5) 0.3150(4) 0.0425(13) Uani 1 1 d . . . 
C6 C 0.7758(8) 0.2595(5) 0.3269(3) 0.0410(13) Uani 1 1 d . . . 
O1 O 1.4618(8) 0.6511(5) 0.4200(3) 0.0811(15) Uani 1 1 d . . . 
C5 C 0.6087(9) 0.2668(6) 0.2676(4) 0.0446(13) Uani 1 1 d . . . 
C12 C 0.9889(9) 0.8945(6) 0.2129(4) 0.0503(15) Uani 1 1 d . . . 
C8 C 1.0628(9) 0.4059(5) 0.3730(4) 0.0497(14) Uani 1 1 d . . . 
C17 C 0.9879(10) 1.1647(6) 0.0637(4) 0.0547(15) Uani 1 1 d . . . 
C4 C 0.4709(10) 0.1450(6) 0.2759(4) 0.0554(15) Uani 1 1 d . . . 
C1 C 0.8064(10) 0.1273(6) 0.3931(4) 0.0594(16) Uani 1 1 d . . . 
C2 C 0.6687(12) 0.0014(6) 0.4037(5) 0.0651(17) Uani 1 1 d . . . 
C3 C 0.5011(10) 0.0125(6) 0.3456(5) 0.0596(17) Uani 1 1 d . . . 
C16 C 0.4317(11) 0.4133(8) 0.1327(5) 0.074(2) Uani 1 1 d . . . 
C18 C 1.0443(10) 1.2983(6) -0.0217(5) 0.0646(17) Uani 1 1 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 
O3 0.040(2) 0.043(2) 0.053(2) -0.0009(17) -0.0018(16) 0.0065(16) 
O2 0.075(3) 0.056(3) 0.070(3) -0.009(2) -0.042(2) -0.008(2) 
C9 0.039(3) 0.041(3) 0.034(3) -0.006(2) -0.010(2) -0.003(2) 
C14 0.035(3) 0.041(3) 0.056(3) -0.013(3) -0.003(2) 0.001(2) 
C13 0.034(3) 0.037(3) 0.041(3) -0.008(2) -0.004(2) -0.003(2) 
N1 0.048(3) 0.046(3) 0.045(3) -0.0012(19) -0.019(2) -0.017(2) 
C10 0.036(3) 0.040(3) 0.034(3) -0.008(2) -0.009(2) -0.009(2) 
C15 0.036(3) 0.053(3) 0.049(3) -0.012(3) -0.004(2) -0.005(2) 
C11 0.038(3) 0.050(3) 0.044(3) -0.006(2) 0.001(2) 0.001(2) 
C7 0.040(3) 0.042(3) 0.047(3) -0.012(2) -0.010(2) -0.005(2) 
C6 0.041(3) 0.036(3) 0.045(3) -0.012(2) -0.005(2) -0.007(2) 
O1 0.093(3) 0.059(3) 0.086(3) -0.003(2) -0.034(3) -0.026(2) 
C5 0.042(3) 0.043(3) 0.051(3) -0.018(2) -0.009(2) -0.003(2) 
C12 0.036(3) 0.057(3) 0.053(3) -0.012(3) 0.001(2) 0.003(2) 
C8 0.058(3) 0.033(3) 0.056(3) -0.005(2) -0.020(3) -0.004(2) 
C17 0.053(3) 0.047(3) 0.058(3) -0.004(3) -0.013(3) 0.010(3) 
C4 0.054(3) 0.049(3) 0.071(4) -0.030(3) -0.006(3) -0.007(3) 
C1 0.064(4) 0.044(3) 0.065(4) -0.009(3) -0.014(3) -0.006(3) 
C2 0.081(4) 0.049(4) 0.069(4) -0.021(3) -0.016(3) -0.006(3) 
C3 0.058(4) 0.052(4) 0.068(4) -0.024(3) 0.006(3) -0.010(3) 
C16 0.059(4) 0.104(5) 0.066(4) -0.022(4) -0.039(3) 0.001(3) 
C18 0.072(4) 0.040(3) 0.077(4) -0.003(3) -0.028(3) 0.000(3) 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
O3 C13 1.349(6) . ? 
O3 C17 1.430(6) . ? 
O2 C5 1.376(6) . ? 
O2 C16 1.430(6) . ? 
C9 N1 1.268(6) . ? 
C9 C8 1.441(7) . ? 
C9 C10 1.508(6) . ? 
C14 C15 1.385(7) . ? 
C14 C13 1.394(7) . ? 
C13 C12 1.413(7) . ? 
N1 O1 1.403(6) . ? 
C10 C11 1.371(7) . ? 
C10 C15 1.407(7) . ? 
C11 C12 1.374(7) . ? 
C7 C8 1.325(7) . ? 
C7 C6 1.485(6) . ? 
C6 C1 1.365(7) . ? 
C6 C5 1.393(7) . ? 
C5 C4 1.382(7) . ? 
C17 C18 1.499(8) . ? 
C4 C3 1.392(8) . ? 
C1 C2 1.405(8) . ? 
C2 C3 1.377(9) . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
C13 O3 C17 118.4(4) . . ? 
C5 O2 C16 119.6(4) . . ? 
N1 C9 C8 117.4(4) . . ? 
N1 C9 C10 121.1(4) . . ? 
C8 C9 C10 121.5(4) . . ? 
C15 C14 C13 121.2(4) . . ? 
O3 C13 C14 117.0(4) . . ? 
O3 C13 C12 124.7(4) . . ? 
C14 C13 C12 118.4(4) . . ? 
C9 N1 O1 116.1(4) . . ? 
C11 C10 C15 119.1(4) . . ? 
C11 C10 C9 120.8(4) . . ? 
C15 C10 C9 120.1(4) . . ? 
C14 C15 C10 119.6(5) . . ? 
C10 C11 C12 122.0(4) . . ? 
C8 C7 C6 124.4(5) . . ? 
C1 C6 C5 118.7(4) . . ? 
C1 C6 C7 122.4(5) . . ? 
C5 C6 C7 118.9(4) . . ? 
O2 C5 C4 121.7(5) . . ? 
O2 C5 C6 116.7(4) . . ? 
C4 C5 C6 121.6(5) . . ? 
C11 C12 C13 119.8(5) . . ? 
C7 C8 C9 126.6(5) . . ? 
O3 C17 C18 106.9(4) . . ? 
C5 C4 C3 118.6(5) . . ? 
C6 C1 C2 121.1(5) . . ? 
C3 C2 C1 119.0(6) . . ? 
C2 C3 C4 120.9(5) . . ? 
 
_diffrn_measured_fraction_theta_max    0.996 
_diffrn_reflns_theta_full              25.07 
_diffrn_measured_fraction_theta_full   0.996 
_refine_diff_density_max    1.606 
_refine_diff_density_min   -0.523 
_refine_diff_density_rms    0.114 
