# Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is (c) The Royal Society of Chemistry 2009
data_global

_journal_coden_Cambridge         177

loop_
_publ_author_name
'Ion Ghiviriga'
'Bahaa El-Dien M. El-Gendy'
'Alan Katritzky'
'Peter J Steel'

_publ_contact_author_name        'Ion Ghiviriga'
_publ_contact_author_email       ION@CHEM.UFL.EDU

_publ_section_title              
;
Tautomerism of Guanidines Studied by 15N NMR:
2-Hydrazono-3-phenyl-3H-quinazolin-4-ones and related compounds
;

# Attachment '11dnew.cif'

data_pjs
_database_code_depnum_ccdc_archive 'CCDC 735547'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            11d
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H25 N5 O'
_chemical_formula_sum            'C25 H25 N5 O'
_chemical_formula_weight         411.50

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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   5.1252(10)
_cell_length_b                   17.913(4)
_cell_length_c                   23.305(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2139.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(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            14854
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.47
_diffrn_reflns_theta_max         25.10
_reflns_number_total             2209
_reflns_number_gt                2094
_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    XP
_computing_publication_material  XCIF

_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^)+(0.0520P)^2^+0.2277P] 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       0.0099(17)
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_number_reflns         2209
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0827
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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
N1 N -0.3581(3) 0.49994(8) 0.23576(6) 0.0305(4) Uani 1 1 d . . .
H1 H -0.267(5) 0.5033(12) 0.2640(9) 0.046 Uiso 1 1 d . . .
C2 C -0.3304(4) 0.43133(9) 0.21059(6) 0.0262(4) Uani 1 1 d . . .
N3 N -0.4989(3) 0.41566(7) 0.16498(6) 0.0258(3) Uani 1 1 d . . .
C4 C -0.6825(4) 0.46600(9) 0.14343(7) 0.0272(4) Uani 1 1 d . . .
O4 O -0.8137(3) 0.45058(6) 0.10131(5) 0.0325(3) Uani 1 1 d . . .
C4A C -0.7039(4) 0.53756(9) 0.17419(7) 0.0292(4) Uani 1 1 d . . .
C5 C -0.8890(4) 0.59027(10) 0.15732(8) 0.0373(5) Uani 1 1 d . . .
H5A H -0.9998 0.5801 0.1256 0.045 Uiso 1 1 calc R . .
C6 C -0.9124(4) 0.65727(10) 0.18653(9) 0.0438(5) Uani 1 1 d . . .
H6A H -1.0382 0.6932 0.1750 0.053 Uiso 1 1 calc R . .
C7 C -0.7487(5) 0.67139(10) 0.23319(9) 0.0438(5) Uani 1 1 d . . .
H7A H -0.7651 0.7171 0.2535 0.053 Uiso 1 1 calc R . .
C8 C -0.5636(4) 0.62008(10) 0.25034(8) 0.0385(5) Uani 1 1 d . . .
H8A H -0.4527 0.6306 0.2820 0.046 Uiso 1 1 calc R . .
C8A C -0.5404(4) 0.55214(9) 0.22054(7) 0.0307(4) Uani 1 1 d . . .
C1' C -0.4825(4) 0.34282(8) 0.13768(7) 0.0256(4) Uani 1 1 d . . .
C2' C -0.2829(4) 0.32784(9) 0.09972(7) 0.0301(4) Uani 1 1 d . . .
H2'A H -0.1505 0.3638 0.0928 0.036 Uiso 1 1 calc R . .
C3' C -0.2783(4) 0.25914(9) 0.07165(7) 0.0346(4) Uani 1 1 d . . .
H3'A H -0.1421 0.2481 0.0453 0.042 Uiso 1 1 calc R . .
C4' C -0.4719(4) 0.20707(9) 0.08215(8) 0.0354(4) Uani 1 1 d . . .
H4'A H -0.4684 0.1603 0.0629 0.042 Uiso 1 1 calc R . .
C5' C -0.6710(4) 0.22280(9) 0.12053(7) 0.0338(4) Uani 1 1 d . . .
H5'A H -0.8030 0.1867 0.1276 0.041 Uiso 1 1 calc R . .
C6' C -0.6782(4) 0.29131(9) 0.14870(7) 0.0301(4) Uani 1 1 d . . .
H6'A H -0.8144 0.3025 0.1749 0.036 Uiso 1 1 calc R . .
N1" N -0.1604(3) 0.38187(7) 0.22660(5) 0.0272(3) Uani 1 1 d . . .
N2" N -0.0037(3) 0.41159(7) 0.27074(6) 0.0283(3) Uani 1 1 d . . .
C1 C 0.1587(4) 0.36496(9) 0.29219(7) 0.0282(4) Uani 1 1 d . . .
H1A H 0.1600 0.3152 0.2780 0.034 Uiso 1 1 calc R . .
C1" C 0.3406(4) 0.38516(9) 0.33729(7) 0.0270(4) Uani 1 1 d . . .
C2" C 0.5142(4) 0.33263(9) 0.35991(7) 0.0281(4) Uani 1 1 d . . .
H2"A H 0.5127 0.2833 0.3449 0.034 Uiso 1 1 calc R . .
C3" C 0.6877(4) 0.34978(9) 0.40328(7) 0.0286(4) Uani 1 1 d . . .
H3"A H 0.8024 0.3124 0.4173 0.034 Uiso 1 1 calc R . .
C4" C 0.6964(4) 0.42228(9) 0.42696(7) 0.0267(4) Uani 1 1 d . . .
C5" C 0.5287(4) 0.47607(9) 0.40206(7) 0.0297(4) Uani 1 1 d . . .
H5"A H 0.5364 0.5262 0.4152 0.036 Uiso 1 1 calc R . .
C6" C 0.3549(4) 0.45777(9) 0.35936(7) 0.0293(4) Uani 1 1 d . . .
H6"A H 0.2421 0.4952 0.3445 0.035 Uiso 1 1 calc R . .
N4" N 0.8553(3) 0.44016(8) 0.47258(6) 0.0312(4) Uani 1 1 d . . .
C7" C 0.8305(4) 0.51168(9) 0.50216(7) 0.0312(4) Uani 1 1 d . . .
H7"A H 0.8796 0.5050 0.5429 0.037 Uiso 1 1 calc R . .
H7"B H 0.6457 0.5277 0.5010 0.037 Uiso 1 1 calc R . .
C8" C 0.9990(4) 0.57262(10) 0.47621(8) 0.0366(4) Uani 1 1 d . . .
H8"A H 0.9743 0.6191 0.4977 0.055 Uiso 1 1 calc R . .
H8"B H 0.9487 0.5804 0.4361 0.055 Uiso 1 1 calc R . .
H8"C H 1.1828 0.5577 0.4780 0.055 Uiso 1 1 calc R . .
C9" C 1.0493(4) 0.38874(10) 0.49471(8) 0.0345(4) Uani 1 1 d . . .
H9"A H 1.1956 0.4177 0.5113 0.041 Uiso 1 1 calc R . .
H9"B H 1.1194 0.3587 0.4626 0.041 Uiso 1 1 calc R . .
C10" C 0.9412(5) 0.33626(12) 0.54049(8) 0.0502(6) Uani 1 1 d . . .
H10A H 1.0801 0.3029 0.5538 0.075 Uiso 1 1 calc R . .
H10B H 0.7988 0.3066 0.5242 0.075 Uiso 1 1 calc R . .
H10C H 0.8752 0.3656 0.5729 0.075 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
N1 0.0347(9) 0.0265(7) 0.0303(7) -0.0040(6) -0.0033(8) 0.0007(7)
C2 0.0279(10) 0.0267(8) 0.0241(8) -0.0006(6) 0.0017(7) -0.0031(8)
N3 0.0265(8) 0.0234(7) 0.0275(7) -0.0020(5) -0.0013(6) 0.0012(7)
C4 0.0246(10) 0.0274(8) 0.0295(8) 0.0034(7) 0.0020(8) -0.0015(8)
O4 0.0316(7) 0.0314(6) 0.0346(6) 0.0014(5) -0.0061(6) -0.0009(6)
C4A 0.0298(10) 0.0249(8) 0.0329(8) 0.0023(7) 0.0046(8) -0.0017(8)
C5 0.0342(11) 0.0297(9) 0.0480(10) 0.0037(8) 0.0011(10) 0.0026(9)
C6 0.0374(12) 0.0309(9) 0.0630(13) 0.0011(9) 0.0038(11) 0.0076(9)
C7 0.0468(13) 0.0273(8) 0.0574(11) -0.0050(8) 0.0082(11) 0.0031(9)
C8 0.0439(13) 0.0300(9) 0.0415(10) -0.0063(8) 0.0004(10) -0.0003(9)
C8A 0.0314(11) 0.0272(8) 0.0334(9) 0.0013(7) 0.0031(8) -0.0005(8)
C1' 0.0264(9) 0.0248(8) 0.0255(8) -0.0007(6) -0.0038(8) 0.0017(8)
C2' 0.0273(10) 0.0300(8) 0.0329(8) 0.0007(7) -0.0022(8) -0.0012(8)
C3' 0.0344(11) 0.0350(9) 0.0344(9) -0.0044(7) 0.0006(9) 0.0076(9)
C4' 0.0398(12) 0.0260(8) 0.0404(9) -0.0053(7) -0.0071(9) 0.0042(9)
C5' 0.0330(11) 0.0276(8) 0.0406(9) 0.0009(7) -0.0059(9) -0.0035(8)
C6' 0.0296(10) 0.0305(8) 0.0303(8) 0.0006(7) -0.0010(8) -0.0010(8)
N1" 0.0278(8) 0.0281(7) 0.0257(7) -0.0014(5) -0.0012(7) 0.0003(7)
N2" 0.0286(9) 0.0303(7) 0.0260(7) -0.0015(6) -0.0023(7) -0.0005(7)
C1 0.0307(10) 0.0272(8) 0.0267(8) 0.0011(6) 0.0016(8) -0.0025(8)
C1" 0.0277(10) 0.0283(8) 0.0250(7) 0.0016(6) 0.0016(8) -0.0001(8)
C2" 0.0320(10) 0.0230(7) 0.0292(8) 0.0001(6) 0.0018(8) 0.0001(8)
C3" 0.0282(10) 0.0257(8) 0.0318(8) 0.0033(6) -0.0017(8) 0.0018(8)
C4" 0.0260(9) 0.0278(7) 0.0261(8) 0.0031(6) 0.0010(8) -0.0022(8)
C5" 0.0327(11) 0.0245(7) 0.0318(9) -0.0021(7) -0.0022(8) 0.0026(8)
C6" 0.0301(10) 0.0280(8) 0.0298(8) 0.0017(7) -0.0006(8) 0.0032(8)
N4" 0.0330(9) 0.0281(7) 0.0324(7) 0.0004(6) -0.0077(7) 0.0021(7)
C7" 0.0319(11) 0.0330(8) 0.0286(8) -0.0015(7) -0.0031(8) 0.0008(8)
C8" 0.0378(11) 0.0297(8) 0.0423(10) -0.0012(8) 0.0010(9) -0.0002(9)
C9" 0.0328(11) 0.0340(9) 0.0368(9) 0.0028(7) -0.0056(9) 0.0034(8)
C10" 0.0654(16) 0.0427(10) 0.0426(11) 0.0116(9) -0.0028(11) 0.0055(12)

_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
N1 C2 1.369(2) . ?
N1 C8A 1.369(2) . ?
N1 H1 0.81(2) . ?
C2 N1" 1.297(2) . ?
C2 N3 1.398(2) . ?
N3 C4 1.396(2) . ?
N3 C1' 1.4542(19) . ?
C4 O4 1.221(2) . ?
C4 C4A 1.473(2) . ?
C4A C8A 1.392(2) . ?
C4A C5 1.395(3) . ?
C5 C6 1.385(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.396(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.380(3) . ?
C7 H7A 0.9500 . ?
C8 C8A 1.406(2) . ?
C8 H8A 0.9500 . ?
C1' C2' 1.379(2) . ?
C1' C6' 1.387(2) . ?
C2' C3' 1.394(2) . ?
C2' H2'A 0.9500 . ?
C3' C4' 1.384(3) . ?
C3' H3'A 0.9500 . ?
C4' C5' 1.386(3) . ?
C4' H4'A 0.9500 . ?
C5' C6' 1.392(2) . ?
C5' H5'A 0.9500 . ?
C6' H6'A 0.9500 . ?
N1" N2" 1.4095(19) . ?
N2" C1 1.281(2) . ?
C1 C1" 1.451(2) . ?
C1 H1A 0.9500 . ?
C1" C2" 1.398(2) . ?
C1" C6" 1.401(2) . ?
C2" C3" 1.381(2) . ?
C2" H2"A 0.9500 . ?
C3" C4" 1.412(2) . ?
C3" H3"A 0.9500 . ?
C4" N4" 1.377(2) . ?
C4" C5" 1.416(2) . ?
C5" C6" 1.375(2) . ?
C5" H5"A 0.9500 . ?
C6" H6"A 0.9500 . ?
N4" C9" 1.450(2) . ?
N4" C7" 1.460(2) . ?
C7" C8" 1.518(2) . ?
C7" H7"A 0.9900 . ?
C7" H7"B 0.9900 . ?
C8" H8"A 0.9800 . ?
C8" H8"B 0.9800 . ?
C8" H8"C 0.9800 . ?
C9" C10" 1.526(3) . ?
C9" H9"A 0.9900 . ?
C9" H9"B 0.9900 . ?
C10" H10A 0.9800 . ?
C10" H10B 0.9800 . ?
C10" H10C 0.9800 . ?

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
C2 N1 C8A 124.95(16) . . ?
C2 N1 H1 110.8(16) . . ?
C8A N1 H1 123.6(16) . . ?
N1" C2 N1 124.02(16) . . ?
N1" C2 N3 119.76(14) . . ?
N1 C2 N3 116.22(15) . . ?
C4 N3 C2 124.06(13) . . ?
C4 N3 C1' 117.45(14) . . ?
C2 N3 C1' 118.49(14) . . ?
O4 C4 N3 120.92(15) . . ?
O4 C4 C4A 123.16(16) . . ?
N3 C4 C4A 115.91(15) . . ?
C8A C4A C5 120.08(16) . . ?
C8A C4A C4 119.76(16) . . ?
C5 C4A C4 120.16(16) . . ?
C6 C5 C4A 120.44(19) . . ?
C6 C5 H5A 119.8 . . ?
C4A C5 H5A 119.8 . . ?
C5 C6 C7 119.20(19) . . ?
C5 C6 H6A 120.4 . . ?
C7 C6 H6A 120.4 . . ?
C8 C7 C6 121.19(17) . . ?
C8 C7 H7A 119.4 . . ?
C6 C7 H7A 119.4 . . ?
C7 C8 C8A 119.42(19) . . ?
C7 C8 H8A 120.3 . . ?
C8A C8 H8A 120.3 . . ?
N1 C8A C4A 118.95(15) . . ?
N1 C8A C8 121.38(17) . . ?
C4A C8A C8 119.67(17) . . ?
C2' C1' C6' 121.72(15) . . ?
C2' C1' N3 119.89(15) . . ?
C6' C1' N3 118.31(15) . . ?
C1' C2' C3' 119.06(17) . . ?
C1' C2' H2'A 120.5 . . ?
C3' C2' H2'A 120.5 . . ?
C4' C3' C2' 119.98(17) . . ?
C4' C3' H3'A 120.0 . . ?
C2' C3' H3'A 120.0 . . ?
C3' C4' C5' 120.34(16) . . ?
C3' C4' H4'A 119.8 . . ?
C5' C4' H4'A 119.8 . . ?
C4' C5' C6' 120.20(17) . . ?
C4' C5' H5'A 119.9 . . ?
C6' C5' H5'A 119.9 . . ?
C1' C6' C5' 118.70(17) . . ?
C1' C6' H6'A 120.6 . . ?
C5' C6' H6'A 120.6 . . ?
C2 N1" N2" 109.54(13) . . ?
C1 N2" N1" 114.13(13) . . ?
N2" C1 C1" 122.53(15) . . ?
N2" C1 H1A 118.7 . . ?
C1" C1 H1A 118.7 . . ?
C2" C1" C6" 116.95(16) . . ?
C2" C1" C1 120.95(15) . . ?
C6" C1" C1 122.09(16) . . ?
C3" C2" C1" 122.42(15) . . ?
C3" C2" H2"A 118.8 . . ?
C1" C2" H2"A 118.8 . . ?
C2" C3" C4" 120.74(16) . . ?
C2" C3" H3"A 119.6 . . ?
C4" C3" H3"A 119.6 . . ?
N4" C4" C3" 122.31(15) . . ?
N4" C4" C5" 121.15(15) . . ?
C3" C4" C5" 116.53(16) . . ?
C6" C5" C4" 121.85(15) . . ?
C6" C5" H5"A 119.1 . . ?
C4" C5" H5"A 119.1 . . ?
C5" C6" C1" 121.40(16) . . ?
C5" C6" H6"A 119.3 . . ?
C1" C6" H6"A 119.3 . . ?
C4" N4" C9" 122.17(14) . . ?
C4" N4" C7" 121.13(14) . . ?
C9" N4" C7" 116.68(14) . . ?
N4" C7" C8" 113.16(15) . . ?
N4" C7" H7"A 108.9 . . ?
C8" C7" H7"A 108.9 . . ?
N4" C7" H7"B 108.9 . . ?
C8" C7" H7"B 108.9 . . ?
H7"A C7" H7"B 107.8 . . ?
C7" C8" H8"A 109.5 . . ?
C7" C8" H8"B 109.5 . . ?
H8"A C8" H8"B 109.5 . . ?
C7" C8" H8"C 109.5 . . ?
H8"A C8" H8"C 109.5 . . ?
H8"B C8" H8"C 109.5 . . ?
N4" C9" C10" 113.00(17) . . ?
N4" C9" H9"A 109.0 . . ?
C10" C9" H9"A 109.0 . . ?
N4" C9" H9"B 109.0 . . ?
C10" C9" H9"B 109.0 . . ?
H9"A C9" H9"B 107.8 . . ?
C9" C10" H10A 109.5 . . ?
C9" C10" H10B 109.5 . . ?
H10A C10" H10B 109.5 . . ?
C9" C10" H10C 109.5 . . ?
H10A C10" H10C 109.5 . . ?
H10B C10" H10C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.124
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.036