Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2002

data_cyt01 
_database_code_CSD                  169347

_journal_coden_Cambridge      186

_audit_creation_method            SHELXL-97 
_chemical_name_systematic	? 


loop_
_publ_author_name        
'Jiabao Weng'
'Maochun Hong'
'Yucang Liang'
'Qian Shi'
'Rong Cao'

__publ_contact_author_name         'Prof Maochun Hong'


_publ_contact_author_address      
;
Fujian Institute of Research on the Structure of Matter,CAS,China
P.O.Box 143,Fuzhou,Fujian,P.R.China
Fuzhou
Fujian
350002
CHINA
;

_publ_contact_author_email       'HMC@MS.FJIRSM.AC.CN'

_publ_requested_journal           
'Journal of the Chemical Society, Dalton Transactions'

_publ_section_title               
;
A Nucleobase-inorganic hybrid polymer consisting of copper diphpentamolydate 
and cytosine'
;
_chemical_name_common             CuP2Mo5O23(H2O)2(Hcyt)4 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum             'C8 H14 Cu0.50 Mo2.50 N6 O14.50 P' 
_chemical_formula_weight          728.84 

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' 
'P'  'P'   0.1023   0.0942 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Cu'  'Cu'   0.3201   1.2651 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Mo'  'Mo'  -1.6832   0.6857 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    C2/c 

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 
'-x, y, -z+1/2' 
'x+1/2, y+1/2, z' 
'-x+1/2, y+1/2, -z+1/2' 
'-x, -y, -z' 
'x, -y, z-1/2' 
'-x+1/2, -y+1/2, -z' 
'x+1/2, -y+1/2, z-1/2' 

_cell_length_a                    19.3411(4) 
_cell_length_b                    11.4945(2) 
_cell_length_c                    19.47120(10) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  117.6170(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      3835.57(11) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     296 
_cell_measurement_theta_min       2.13 
_cell_measurement_theta_max       25.04 

_exptl_crystal_description        block 
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.35 
_exptl_crystal_size_mid           0.30 
_exptl_crystal_size_min           0.30 
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_density_diffrn     1.262 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1418 
_exptl_absorpt_coefficient_mu     1.167 
_exptl_absorpt_correction_type    'empirical' 
_exptl_absorpt_correction_T_min   1.965 
_exptl_absorpt_correction_T_max   2.772 
_exptl_absorpt_process_details    'SADABS (Sheldrick, 1996)' 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(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   'Siemens Smart CCD' 
_diffrn_measurement_method        '\w scan'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          0 
_diffrn_standards_interval_count  0 
_diffrn_standards_interval_time   0 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             6967 
_diffrn_reflns_av_R_equivalents   0.0445 
_diffrn_reflns_av_sigmaI/netI     0.0688 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        22 
_diffrn_reflns_limit_k_min        -12 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          2.13 
_diffrn_reflns_theta_max          25.04 
_reflns_number_total              3374 
_reflns_number_gt                 2572 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Smart CCD Software (Siemens, 1994)' 
_computing_cell_refinement        'Smart CCD Software (Siemens, 1994)' 
_computing_data_reduction         'Smart CCD Software (Siemens, 1994)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SHELXS-97 (Sheldrick, 1997)' 
_computing_publication_material   'SHELXS-97 (Sheldrick, 1997)' 

_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ 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/[\s^2^(Fo^2^)+(0.1082P)^2^+25.1288P] where P=(Fo^2^+2Fc^2^)/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          3374 
_refine_ls_number_parameters      296 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0825 
_refine_ls_R_factor_gt            0.0617 
_refine_ls_wR_factor_ref          0.1802 
_refine_ls_wR_factor_gt           0.1653 
_refine_ls_goodness_of_fit_ref    1.072 
_refine_ls_restrained_S_all       1.072 
_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 
P P 0.01582(13) 0.6462(2) 0.15871(14) 0.0179(5) Uani 1 1 d . . . 
Cu Cu 0.0000 0.5000 0.0000 0.0431(6) Uani 1 2 d S . . 
Mo1 Mo 0.10697(4) 0.84390(7) 0.30121(5) 0.0192(3) Uani 1 1 d . . . 
Mo2 Mo 0.15684(4) 0.56529(7) 0.35028(5) 0.0195(3) Uani 1 1 d . . . 
Mo3 Mo 0.0000 0.39594(11) 0.2500 0.0205(3) Uani 1 2 d S . . 
O1 O 0.1337(4) 0.8946(6) 0.3929(4) 0.0306(17) Uani 1 1 d . . . 
O2 O 0.1514(4) 0.9425(6) 0.2697(4) 0.0250(16) Uani 1 1 d . . . 
O3 O 0.0000 0.8919(8) 0.2500 0.023(2) Uani 1 2 d S . . 
O4 O 0.0657(4) 0.7557(6) 0.1819(4) 0.0209(14) Uani 1 1 d . . . 
O5 O 0.0621(3) 0.6782(6) 0.3401(4) 0.0196(14) Uani 1 1 d . . . 
O6 O 0.1798(3) 0.7172(6) 0.3226(4) 0.0206(14) Uani 1 1 d . . . 
O7 O 0.2151(4) 0.4913(6) 0.3199(4) 0.0294(17) Uani 1 1 d . . . 
O8 O 0.2103(4) 0.5753(7) 0.4484(4) 0.0304(17) Uani 1 1 d . . . 
O9 O -0.0019(4) 0.6050(6) 0.0787(4) 0.0266(16) Uani 1 1 d . . . 
O10 O 0.0580(4) 0.5497(6) 0.2195(4) 0.0217(15) Uani 1 1 d . . . 
O11 O 0.0451(4) 0.3041(6) 0.2147(4) 0.0317(17) Uani 1 1 d . . . 
O13 O -0.0475(5) 0.3802(7) 0.0337(5) 0.047(2) Uani 1 1 d . . . 
O12 O 0.0871(4) 0.4423(5) 0.3474(4) 0.0211(14) Uani 1 1 d . . . 
N3 N 0.1354(7) 0.7693(10) 0.5273(7) 0.058(3) Uani 1 1 d . . . 
H3A H 0.1562 0.7871 0.4963 0.087 Uiso 1 1 calc R . . 
H3B H 0.0942 0.7234 0.5021 0.087 Uiso 1 1 calc R . . 
H3C H 0.1707 0.7324 0.5691 0.087 Uiso 1 1 calc R . . 
O14 O 0.1207(5) 1.1653(7) 0.5235(5) 0.041(2) Uani 1 1 d . . . 
N6 N 0.2714(5) 0.7679(8) 0.2507(5) 0.035(2) Uani 1 1 d . . . 
H6A H 0.2440 0.7446 0.2744 0.053 Uiso 1 1 calc R . . 
H6B H 0.2577 0.8402 0.2334 0.053 Uiso 1 1 calc R . . 
H6D H 0.3221 0.7659 0.2840 0.053 Uiso 1 1 calc R . . 
O15 O 0.1500(5) 0.4430(7) 0.1107(5) 0.043(2) Uani 1 1 d . . . 
C1 C 0.0612(6) 0.9581(11) 0.6197(6) 0.034(3) Uani 1 1 d . . . 
H1A H 0.0388 0.9571 0.6529 0.041 Uiso 1 1 calc R . . 
C2 C 0.0793(7) 0.8574(12) 0.5975(7) 0.045(3) Uani 1 1 d . . . 
H2A H 0.0692 0.7865 0.6142 0.054 Uiso 1 1 calc R . . 
C3 C 0.1142(6) 0.8624(10) 0.5480(6) 0.031(2) Uani 1 1 d . . . 
C4 C 0.1066(6) 1.0711(10) 0.5460(6) 0.027(2) Uani 1 1 d . . . 
C6 C 0.2751(6) 0.6373(10) 0.0849(7) 0.034(3) Uani 1 1 d . . . 
H6C H 0.2963 0.6467 0.0511 0.041 Uiso 1 1 calc R . . 
C7 C 0.2931(6) 0.7145(10) 0.1434(6) 0.031(2) Uani 1 1 d . . . 
H7A H 0.3275 0.7757 0.1515 0.037 Uiso 1 1 calc R . . 
C8 C 0.2570(6) 0.6976(10) 0.1914(6) 0.028(2) Uani 1 1 d . . . 
C9 C 0.1924(6) 0.5268(9) 0.1190(6) 0.024(2) Uani 1 1 d . . . 
N1 N 0.1231(5) 0.9670(8) 0.5221(5) 0.030(2) Uani 1 1 d . . . 
N2 N 0.0747(5) 1.0616(9) 0.5949(5) 0.033(2) Uani 1 1 d . . . 
H2B H 0.0625 1.1243 0.6109 0.040 Uiso 1 1 calc R . . 
N4 N 0.2095(5) 0.6068(8) 0.1786(5) 0.0268(19) Uani 1 1 d . . . 
N5 N 0.2271(5) 0.5474(8) 0.0752(5) 0.030(2) Uani 1 1 d . . . 
H5A H 0.2181 0.4997 0.0380 0.036 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 
P 0.0071(11) 0.0226(13) 0.0241(13) 0.0004(10) 0.0072(10) -0.0003(9) 
Cu 0.0364(12) 0.0482(14) 0.0458(13) -0.0038(10) 0.0200(10) -0.0021(10) 
Mo1 0.0090(4) 0.0235(5) 0.0231(5) -0.0012(3) 0.0058(3) -0.0023(3) 
Mo2 0.0080(4) 0.0258(5) 0.0228(5) 0.0033(3) 0.0054(3) 0.0026(3) 
Mo3 0.0135(6) 0.0204(7) 0.0258(7) 0.000 0.0075(5) 0.000 
O1 0.024(4) 0.036(4) 0.030(4) -0.006(3) 0.011(3) -0.005(3) 
O2 0.014(3) 0.029(4) 0.032(4) 0.003(3) 0.010(3) -0.006(3) 
O3 0.009(4) 0.020(5) 0.037(6) 0.000 0.008(4) 0.000 
O4 0.015(3) 0.022(4) 0.025(3) 0.000(3) 0.009(3) -0.005(3) 
O5 0.007(3) 0.024(4) 0.027(3) 0.001(3) 0.007(3) 0.001(3) 
O6 0.010(3) 0.028(4) 0.026(4) 0.004(3) 0.011(3) 0.001(3) 
O7 0.019(4) 0.034(4) 0.041(4) 0.004(3) 0.019(3) 0.009(3) 
O8 0.016(4) 0.044(5) 0.027(4) 0.007(3) 0.007(3) -0.002(3) 
O9 0.021(4) 0.034(4) 0.025(4) -0.003(3) 0.010(3) 0.002(3) 
O10 0.010(3) 0.027(4) 0.022(3) 0.003(3) 0.002(3) 0.004(3) 
O11 0.029(4) 0.030(4) 0.034(4) -0.005(3) 0.012(3) 0.006(3) 
O13 0.048(5) 0.043(5) 0.059(6) 0.008(4) 0.031(5) -0.009(4) 
O12 0.016(3) 0.019(4) 0.028(4) 0.001(3) 0.010(3) 0.003(3) 
N3 0.040(7) 0.054(8) 0.074(8) -0.008(6) 0.021(6) 0.005(6) 
O14 0.038(5) 0.035(5) 0.056(5) 0.002(4) 0.026(4) 0.001(4) 
N6 0.030(5) 0.035(5) 0.044(6) -0.004(5) 0.021(5) -0.002(4) 
O15 0.039(5) 0.040(5) 0.051(5) -0.019(4) 0.021(4) -0.015(4) 
C1 0.022(6) 0.056(8) 0.027(6) 0.009(5) 0.014(5) -0.001(5) 
C2 0.024(6) 0.064(9) 0.043(7) 0.015(6) 0.013(6) -0.001(6) 
C3 0.018(5) 0.034(7) 0.034(6) 0.002(5) 0.006(5) -0.005(5) 
C4 0.010(5) 0.037(6) 0.023(5) 0.002(5) -0.001(4) 0.000(4) 
C6 0.023(6) 0.042(7) 0.041(7) 0.006(5) 0.018(5) 0.000(5) 
C7 0.021(5) 0.036(7) 0.037(6) -0.002(5) 0.016(5) -0.009(5) 
C8 0.014(5) 0.038(6) 0.027(5) -0.007(5) 0.005(4) -0.002(5) 
C9 0.019(5) 0.017(5) 0.038(6) -0.003(4) 0.013(5) 0.003(4) 
N1 0.023(5) 0.030(5) 0.034(5) 0.005(4) 0.011(4) 0.001(4) 
N2 0.026(5) 0.043(6) 0.031(5) -0.006(4) 0.013(4) 0.004(4) 
N4 0.021(5) 0.025(5) 0.036(5) -0.001(4) 0.015(4) -0.001(4) 
N5 0.019(5) 0.043(6) 0.028(5) -0.007(4) 0.011(4) 0.001(4) 

_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 
P O9 1.509(7) . yes 
P O4 1.522(7) . yes 
P O10 1.550(7) . yes 
P O5 1.562(6) 2 yes 
Cu O13 1.932(8) . ? 
Cu O13 1.932(8) 5_565 yes 
Cu O9 1.964(7) 5_565 yes
Cu O9 1.964(7) . yes 
Mo1 O2 1.700(6) . ? 
Mo1 O1 1.714(7) . ? 
Mo1 O3 1.915(3) . ? 
Mo1 O6 1.932(6) . ? 
Mo1 O4 2.311(6) . ? 
Mo1 O5 2.358(6) . ? 
Mo2 O8 1.704(7) . ? 
Mo2 O7 1.721(6) . ? 
Mo2 O12 1.936(6) . ? 
Mo2 O6 1.939(6) . ? 
Mo2 O5 2.178(6) . ? 
Mo2 O10 2.379(6) . ? 
Mo3 O11 1.703(7) . ? 
Mo3 O11 1.703(7) 2 ? 
Mo3 O12 1.938(7) . ? 
Mo3 O12 1.938(7) 2 ? 
Mo3 O10 2.313(7) . ? 
Mo3 O10 2.313(7) 2 ? 
O3 Mo1 1.915(3) 2 ? 
O5 P 1.562(6) 2 ? 
N3 C3 1.277(15) . ? 
O14 C4 1.245(13) . yes 
N6 C8 1.328(13) .  ?
O15 C9 1.227(12) . ? 
C1 C2 1.338(18) . ? 
C1 N2 1.354(15) . ? 
C2 C3 1.412(16) . ? 
C3 N1 1.347(14) . ? 
C4 N2 1.358(13) . ? 
C4 N1 1.374(14) . ? 
C6 N5 1.344(14) . ? 
C6 C7 1.355(16) . ? 
C7 C8 1.416(14) . ? 
C8 N4 1.335(13) . ? 
C9 N5 1.327(13) . ? 
C9 N4 1.396(13) . ? 

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 
O9 P O4 112.1(4) . . ? 
O9 P O10 110.5(4) . . ? 
O4 P O10 109.2(4) . . ? 
O9 P O5 109.3(4) . 2 ? 
O4 P O5 106.5(4) . 2 ? 
O10 P O5 109.1(4) . 2 ? 
O13 Cu O13 180.0(6) . 5_565 ? 
O13 Cu O9 90.6(3) . 5_565 ? 
O13 Cu O9 89.4(3) 5_565 5_565 ? 
O13 Cu O9 89.4(3) . . ? 
O13 Cu O9 90.6(3) 5_565 . ? 
O9 Cu O9 180.0(4) 5_565 . ? 
O2 Mo1 O1 101.0(3) . . ? 
O2 Mo1 O3 103.0(3) . . ? 
O1 Mo1 O3 100.1(3) . . ? 
O2 Mo1 O6 98.0(3) . . ? 
O1 Mo1 O6 101.2(3) . . ? 
O3 Mo1 O6 146.4(3) . . ? 
O2 Mo1 O4 85.8(3) . . ? 
O1 Mo1 O4 173.1(3) . . ? 
O3 Mo1 O4 79.4(2) . . ? 
O6 Mo1 O4 76.3(2) . . ? 
O2 Mo1 O5 167.7(3) . . ? 
O1 Mo1 O5 85.3(3) . . ? 
O3 Mo1 O5 86.0(3) . . ? 
O6 Mo1 O5 70.2(2) . . ? 
O4 Mo1 O5 87.8(2) . . ? 
O8 Mo2 O7 105.3(3) . . ? 
O8 Mo2 O12 97.7(3) . . ? 
O7 Mo2 O12 100.8(3) . . ? 
O8 Mo2 O6 98.8(3) . . ? 
O7 Mo2 O6 94.5(3) . . ? 
O12 Mo2 O6 153.6(3) . . ? 
O8 Mo2 O5 96.3(3) . . ? 
O7 Mo2 O5 157.0(3) . . ? 
O12 Mo2 O5 83.5(2) . . ? 
O6 Mo2 O5 74.3(2) . . ? 
O8 Mo2 O10 167.1(3) . . ? 
O7 Mo2 O10 85.7(3) . . ? 
O12 Mo2 O10 73.2(3) . . ? 
O6 Mo2 O10 86.8(2) . . ? 
O5 Mo2 O10 73.9(2) . . ? 
O11 Mo3 O11 103.4(5) . 2 ? 
O11 Mo3 O12 100.9(3) . . ? 
O11 Mo3 O12 98.7(3) 2 . ? 
O11 Mo3 O12 98.7(3) . 2 ? 
O11 Mo3 O12 100.9(3) 2 2 ? 
O12 Mo3 O12 148.1(4) . 2 ? 
O11 Mo3 O10 88.3(3) . . ? 
O11 Mo3 O10 167.6(3) 2 . ? 
O12 Mo3 O10 74.7(2) . . ? 
O12 Mo3 O10 81.0(2) 2 . ? 
O11 Mo3 O10 167.6(3) . 2 ? 
O11 Mo3 O10 88.3(3) 2 2 ? 
O12 Mo3 O10 81.0(2) . 2 ? 
O12 Mo3 O10 74.7(2) 2 2 ? 
O10 Mo3 O10 80.4(3) . 2 ? 
Mo1 O3 Mo1 146.5(5) . 2 ? 
P O4 Mo1 122.5(3) . . ? 
P O5 Mo2 129.4(4) 2 . ? 
P O5 Mo1 134.1(4) 2 . ? 
Mo2 O5 Mo1 95.2(2) . . ? 
Mo1 O6 Mo2 120.0(3) . . ? 
P O9 Cu 157.1(5) . . ? 
P O10 Mo3 126.7(4) . . ? 
P O10 Mo2 129.8(4) . . ? 
Mo3 O10 Mo2 91.6(2) . . ? 
Mo2 O12 Mo3 120.5(3) . . ? 
C2 C1 N2 121.6(10) . . ? 
C1 C2 C3 117.7(12) . . ? 
N3 C3 N1 120.9(11) . . ? 
N3 C3 C2 120.5(12) . . ? 
N1 C3 C2 118.6(11) . . ? 
O14 C4 N2 124.2(10) . . ? 
O14 C4 N1 120.9(9) . . ? 
N2 C4 N1 114.9(10) . . ? 
N5 C6 C7 120.9(10) . . ? 
C6 C7 C8 116.9(10) . . ? 
N6 C8 N4 119.1(9) . . ? 
N6 C8 C7 121.4(10) . . ? 
N4 C8 C7 119.4(9) . . ? 
O15 C9 N5 124.2(10) . . ? 
O15 C9 N4 120.9(9) . . ? 
N5 C9 N4 114.9(9) . . ? 
C3 N1 C4 124.0(9) . . ? 
C1 N2 C4 123.1(10) . . ? 
C8 N4 C9 123.2(8) . . ? 
C9 N5 C6 124.7(10) . . ? 

_diffrn_measured_fraction_theta_max    0.994 
_diffrn_reflns_theta_full              25.04 
_diffrn_measured_fraction_theta_full   0.994 
_refine_diff_density_max    1.965 
_refine_diff_density_min   -2.772 
_refine_diff_density_rms    0.262