_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          'P 21/c'
 
_cell_length_a                          9.89560(10)
_cell_length_b                          13.82960(10)
_cell_length_c                          8.62180(10)
_cell_angle_alpha                       90
_cell_angle_beta                        107.01
_cell_angle_gamma                       90
_cell_volume                            1128.296(19)
_cell_formula_units_Z                   4
 
_diffrn_ambient_temperature             100(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_radiation_probe                 x-ray
_diffrn_measurement_device_type         'Bruker-Nonius KappaCCD'
_diffrn_reflns_av_R_equivalents         0.0243

_refine_ls_number_reflns                3087
_refine_ls_number_parameters            148
_refine_ls_goodness_of_fit_ref          1.058
_refine_ls_restrained_S_all             1.058
 
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
Mo1 Mo 0.410438(10) 0.977228(7) 0.532971(13) 0.00970(4) Uani 1 1 d . . .
O1 O 0.51801(10) 0.99137(7) 0.78204(12) 0.01324(18) Uani 1 1 d . . .
O3 O 0.33478(9) 1.11971(7) 0.53805(12) 0.01385(18) Uani 1 1 d . . .
N11 N 0.05070(11) 0.82303(8) 0.72570(13) 0.0126(2) Uani 1 1 d . . .
N12 N 0.20491(11) 0.87084(8) 0.59922(13) 0.0124(2) Uani 1 1 d . . .
C1 C 0.64602(14) 1.01914(9) 0.82019(17) 0.0133(2) Uani 1 1 d . . .
C2 C 0.72491(15) 1.03372(10) 0.99592(17) 0.0181(3) Uani 1 1 d . . .
H2A H 0.6685 1.0108 1.0619 0.027 Uiso 1 1 calc R . .
H2B H 0.7445 1.1013 1.0164 0.027 Uiso 1 1 calc R . .
H2C H 0.8122 0.9984 1.0219 0.027 Uiso 1 1 calc R . .
O2 O 0.29080(10) 0.96371(7) 0.28608(12) 0.01313(18) Uani 1 1 d . . .
O4 O 0.47762(10) 0.83131(7) 0.53340(12) 0.01395(18) Uani 1 1 d . . .
C3 C 0.40964(13) 1.18636(10) 0.50265(16) 0.0141(2) Uani 1 1 d . . .
C4 C 0.36446(16) 1.28963(10) 0.5036(2) 0.0224(3) Uani 1 1 d . . .
H4A H 0.4275 1.3226 0.5942 0.034 Uiso 1 1 calc R . .
H4B H 0.2701 1.2921 0.5125 0.034 Uiso 1 1 calc R . .
H4C H 0.3669 1.3204 0.4047 0.034 Uiso 1 1 calc R . .
C21 C 0.08312(13) 0.89213(9) 0.62844(15) 0.0116(2) Uani 1 1 d . . .
C15 C -0.00742(14) 0.97352(9) 0.56201(16) 0.0130(2) Uani 1 1 d . . .
H15 H -0.0789 0.9897 0.6074 0.016 Uiso 1 1 calc R . .
C13 C 0.24919(14) 0.78535(9) 0.67895(16) 0.0142(2) Uani 1 1 d . . .
H13 H 0.3316 0.7528 0.6794 0.017 Uiso 1 1 calc R . .
C12 C 0.15600(13) 0.75480(9) 0.75715(16) 0.0143(2) Uani 1 1 d . . .
H12 H 0.1623 0.6991 0.8192 0.017 Uiso 1 1 calc R . .
C14 C -0.06343(14) 0.82376(11) 0.80087(17) 0.0188(3) Uani 1 1 d . . .
H14A H -0.094 0.7587 0.81 0.028 Uiso 1 1 calc R . .
H14B H -0.1412 0.8609 0.7352 0.028 Uiso 1 1 calc R . .
H14C H -0.0303 0.8522 0.9069 0.028 Uiso 1 1 calc R . .
 
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
Mo1 0.00937(6) 0.00936(6) 0.01075(7) -0.00061(3) 0.00356(4) -0.00067(3)
O1 0.0142(4) 0.0139(4) 0.0121(5) -0.0003(4) 0.0047(3) -0.0012(3)
O3 0.0134(4) 0.0119(4) 0.0170(5) -0.0009(4) 0.0055(3) 0.0004(3)
N11 0.0126(5) 0.0135(5) 0.0120(5) 0.0020(4) 0.0038(4) -0.0002(4)
N12 0.0128(5) 0.0119(5) 0.0126(5) 0.0010(4) 0.0040(4) 0.0009(4)
C1 0.0162(6) 0.0097(6) 0.0136(6) -0.0006(4) 0.0036(5) 0.0006(4)
C2 0.0211(7) 0.0195(6) 0.0122(6) -0.0021(5) 0.0025(5) -0.0036(5)
O2 0.0128(4) 0.0136(4) 0.0125(5) -0.0009(3) 0.0029(3) -0.0013(3)
O4 0.0138(4) 0.0109(4) 0.0177(5) -0.0009(4) 0.0056(3) -0.0004(3)
C3 0.0139(6) 0.0128(6) 0.0149(6) -0.0017(5) 0.0030(5) 0.0002(4)
C4 0.0219(7) 0.0122(6) 0.0354(8) -0.0028(6) 0.0117(6) 0.0016(5)
C21 0.0129(5) 0.0112(5) 0.0104(6) 0.0003(5) 0.0031(4) -0.0014(4)
C15 0.0115(5) 0.0135(6) 0.0140(6) 0.0001(5) 0.0037(5) 0.0010(4)
C13 0.0160(6) 0.0118(6) 0.0148(6) 0.0007(5) 0.0044(5) 0.0026(5)
C12 0.0173(6) 0.0117(6) 0.0133(6) 0.0020(5) 0.0036(5) 0.0013(5)
C14 0.0156(6) 0.0237(7) 0.0192(7) 0.0051(6) 0.0085(5) 0.0004(5)