# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1035311'
_audit_update_record             
;
2014-11-20 deposited with the CCDC.
2015-02-20 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H13 N3 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         287.31

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.3217(6)
_cell_length_b                   9.5453(6)
_cell_length_c                   17.1799(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.577(3)
_cell_angle_gamma                90
_cell_volume                     1341.47(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2095
_cell_measurement_theta_min      2.4898
_cell_measurement_theta_max      30.9819
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600

_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            17047
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         31.05
_diffrn_reflns_theta_full        31.05
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             4280
_reflns_number_gt                2768
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1270
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_number_reflns         4280
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+0.1719P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2013)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2013)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2013)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.61529(19) 0.79024(16) 0.52702(9) 0.0149(3) Uani d . . . 1 . .
C C2 0.49123(18) 0.69317(16) 0.53881(9) 0.0137(3) Uani d . . . 1 . .
C C3 0.48376(19) 0.59339(16) 0.59764(9) 0.0169(3) Uani d . . . 1 . .
H H3 0.5678 0.5878 0.6432 0.02 Uiso calc U . R 1 . .
C C4 0.35333(18) 0.50416(17) 0.58837(9) 0.0171(3) Uani d . . . 1 . .
H H4 0.3457 0.4348 0.6272 0.021 Uiso calc U . R 1 . .
C C5 0.22963(19) 0.51651(16) 0.52014(9) 0.0159(3) Uani d . . . 1 . .
H H5 0.1403 0.453 0.5138 0.019 Uiso calc U . R 1 . .
C C6 0.23264(18) 0.61509(15) 0.46307(9) 0.0136(3) Uani d . . . 1 . .
C C7 0.10392(18) 0.63268(16) 0.39196(9) 0.0133(3) Uani d . . . 1 . .
C C8 0.04797(18) 0.51612(17) 0.34581(9) 0.0161(3) Uani d . . . 1 . .
H H8 0.0953 0.4267 0.3589 0.019 Uiso calc U . R 1 . .
C C9 -0.07719(19) 0.53139(17) 0.28074(10) 0.0181(3) Uani d . . . 1 . .
H H9 -0.1136 0.4523 0.2488 0.022 Uiso calc U . R 1 . .
C C10 -0.14973(19) 0.66086(17) 0.26184(9) 0.0168(3) Uani d . . . 1 . .
H H10 -0.2344 0.6708 0.2169 0.02 Uiso calc U . R 1 . .
C C11 -0.09717(19) 0.77606(17) 0.30938(9) 0.0163(3) Uani d . . . 1 . .
H H11 -0.1488 0.8643 0.2979 0.02 Uiso calc U . R 1 . .
C C12 0.02978(19) 0.76279(16) 0.37332(9) 0.0153(3) Uani d . . . 1 . .
H H12 0.0667 0.8425 0.4047 0.018 Uiso calc U . R 1 . .
C C13 0.61743(18) 0.95396(16) 0.41007(9) 0.0130(3) Uani d . . . 1 . .
C C14 0.76777(18) 1.01385(16) 0.44163(9) 0.0154(3) Uani d . . . 1 . .
H H14 0.8239 0.9873 0.4927 0.018 Uiso calc U . R 1 . .
C C15 0.83501(19) 1.11285(16) 0.39771(10) 0.0178(3) Uani d . . . 1 . .
H H15 0.9377 1.1539 0.419 0.021 Uiso calc U . R 1 . .
C C16 0.7540(2) 1.15225(17) 0.32336(10) 0.0181(3) Uani d . . . 1 . .
H H16 0.8015 1.219 0.2933 0.022 Uiso calc U . R 1 . .
C C17 0.60282(19) 1.09361(16) 0.29292(10) 0.0183(3) Uani d . . . 1 . .
H H17 0.5459 1.1222 0.2423 0.022 Uiso calc U . R 1 . .
C C18 0.53369(19) 0.99365(16) 0.33546(9) 0.0159(3) Uani d . . . 1 . .
H H18 0.4309 0.9529 0.314 0.019 Uiso calc U . R 1 . .
N N1 0.36924(15) 0.70280(13) 0.47353(7) 0.0123(3) Uani d . . . 1 . .
N N2 0.39649(15) 0.79703(13) 0.41991(7) 0.0142(3) Uani d . . . 1 . .
N N3 0.54743(14) 0.85031(13) 0.45367(7) 0.0131(3) Uani d . . . 1 . .
O O1 0.75013(13) 0.81503(12) 0.56845(7) 0.0211(3) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.2363(18) ?
C1 N3 . 1.4052(19) ?
C1 C2 . 1.429(2) ?
C2 N1 . 1.3708(19) ?
C2 C3 . 1.398(2) ?
C3 C4 . 1.366(2) ?
C3 H3 . 0.95 ?
C4 C5 . 1.416(2) ?
C4 H4 . 0.95 ?
C5 C6 . 1.363(2) ?
C5 H5 . 0.95 ?
C6 N1 . 1.3965(19) ?
C6 C7 . 1.479(2) ?
C7 C8 . 1.396(2) ?
C7 C12 . 1.398(2) ?
C8 C9 . 1.389(2) ?
C8 H8 . 0.95 ?
C9 C10 . 1.387(2) ?
C9 H9 . 0.95 ?
C10 C11 . 1.392(2) ?
C10 H10 . 0.95 ?
C11 C12 . 1.383(2) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C13 C14 . 1.392(2) ?
C13 C18 . 1.394(2) ?
C13 N3 . 1.4281(19) ?
C14 C15 . 1.389(2) ?
C14 H14 . 0.95 ?
C15 C16 . 1.382(2) ?
C15 H15 . 0.95 ?
C16 C17 . 1.389(2) ?
C16 H16 . 0.95 ?
C17 C18 . 1.389(2) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
N1 N2 . 1.3363(17) ?
N2 N3 . 1.3803(17) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 N3 . . 127.66(14) ?
O1 C1 C2 . . 130.21(15) ?
N3 C1 C2 . . 102.11(13) ?
N1 C2 C3 . . 120.83(14) ?
N1 C2 C1 . . 106.64(13) ?
C3 C2 C1 . . 132.31(14) ?
C4 C3 C2 . . 118.70(15) ?
C4 C3 H3 . . 120.7 ?
C2 C3 H3 . . 120.7 ?
C3 C4 C5 . . 119.09(15) ?
C3 C4 H4 . . 120.5 ?
C5 C4 H4 . . 120.5 ?
C6 C5 C4 . . 123.14(15) ?
C6 C5 H5 . . 118.4 ?
C4 C5 H5 . . 118.4 ?
C5 C6 N1 . . 116.33(14) ?
C5 C6 C7 . . 124.51(14) ?
N1 C6 C7 . . 119.16(13) ?
C8 C7 C12 . . 119.41(14) ?
C8 C7 C6 . . 119.62(14) ?
C12 C7 C6 . . 120.83(14) ?
C9 C8 C7 . . 119.76(14) ?
C9 C8 H8 . . 120.1 ?
C7 C8 H8 . . 120.1 ?
C10 C9 C8 . . 120.78(15) ?
C10 C9 H9 . . 119.6 ?
C8 C9 H9 . . 119.6 ?
C9 C10 C11 . . 119.34(15) ?
C9 C10 H10 . . 120.3 ?
C11 C10 H10 . . 120.3 ?
C12 C11 C10 . . 120.39(15) ?
C12 C11 H11 . . 119.8 ?
C10 C11 H11 . . 119.8 ?
C11 C12 C7 . . 120.27(15) ?
C11 C12 H12 . . 119.9 ?
C7 C12 H12 . . 119.9 ?
C14 C13 C18 . . 120.55(14) ?
C14 C13 N3 . . 120.29(14) ?
C18 C13 N3 . . 119.16(13) ?
C15 C14 C13 . . 119.38(15) ?
C15 C14 H14 . . 120.3 ?
C13 C14 H14 . . 120.3 ?
C16 C15 C14 . . 120.68(15) ?
C16 C15 H15 . . 119.7 ?
C14 C15 H15 . . 119.7 ?
C15 C16 C17 . . 119.51(15) ?
C15 C16 H16 . . 120.2 ?
C17 C16 H16 . . 120.2 ?
C16 C17 C18 . . 120.85(15) ?
C16 C17 H17 . . 119.6 ?
C18 C17 H17 . . 119.6 ?
C17 C18 C13 . . 119.01(15) ?
C17 C18 H18 . . 120.5 ?
C13 C18 H18 . . 120.5 ?
N2 N1 C2 . . 114.53(12) ?
N2 N1 C6 . . 123.50(12) ?
C2 N1 C6 . . 121.88(13) ?
N1 N2 N3 . . 102.41(11) ?
N2 N3 C1 . . 114.29(12) ?
N2 N3 C13 . . 117.53(12) ?
C1 N3 C13 . . 128.14(13) ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1035312'
_audit_update_record             
;
2014-11-20 deposited with the CCDC.
2015-02-20 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H9 N3 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         211.22

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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                   11.477(3)
_cell_length_b                   8.789(2)
_cell_length_c                   19.955(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.778(8)
_cell_angle_gamma                90
_cell_volume                     1955.0(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3001
_cell_measurement_theta_min      2.9516
_cell_measurement_theta_max      30.5944
_cell_measurement_temperature    443.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880

_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      443.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            19517
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         31.06
_diffrn_reflns_theta_full        31.06
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28

_refine_special_details          
;
;

_reflns_number_total             3133
_reflns_number_gt                2235
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1331
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_number_reflns         3133
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0654P)²+0.7578P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.228
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.53996(13) 0.46465(15) 0.61050(7) 0.0176(3) Uani d . . . 1 . .
H H1 0.4834 0.522 0.5796 0.021 Uiso calc U . R 1 . .
C C2 0.57140(13) 0.50052(15) 0.67839(7) 0.0190(3) Uani d . . . 1 . .
H H2 0.5351 0.5835 0.694 0.023 Uiso calc U . R 1 . .
C C3 0.65793(12) 0.41553(15) 0.72635(7) 0.0186(3) Uani d . . . 1 . .
H H3 0.678 0.442 0.7728 0.022 Uiso calc U . R 1 . .
C C4 0.71159(12) 0.29342(15) 0.70296(7) 0.0173(3) Uani d . . . 1 . .
H H4 0.7692 0.2364 0.7334 0.021 Uiso calc U . R 1 . .
C C5 0.67862(11) 0.25578(14) 0.63289(7) 0.0144(3) Uani d . . . 1 . .
C C6 0.70941(12) 0.13423(15) 0.59267(7) 0.0150(3) Uani d . . . 1 . .
C C7 0.62334(11) 0.07578(14) 0.46590(7) 0.0136(3) Uani d . . . 1 . .
C C8 0.69900(13) -0.04716(15) 0.46325(7) 0.0185(3) Uani d . . . 1 . .
H H8 0.7605 -0.0716 0.5013 0.022 Uiso calc U . R 1 . .
C C9 0.68124(13) -0.13282(15) 0.40298(8) 0.0208(3) Uani d . . . 1 . .
H H9 0.7307 -0.2157 0.401 0.025 Uiso calc U . R 1 . .
C C10 0.59068(13) -0.09574(16) 0.34609(7) 0.0210(3) Uani d . . . 1 . .
H H10 0.5798 -0.1529 0.3059 0.025 Uiso calc U . R 1 . .
C C11 0.51613(13) 0.02687(16) 0.34916(7) 0.0213(3) Uani d . . . 1 . .
H H11 0.4555 0.0518 0.3108 0.026 Uiso calc U . R 1 . .
C C12 0.53122(12) 0.11275(15) 0.40900(7) 0.0177(3) Uani d . . . 1 . .
H H12 0.4804 0.1941 0.4111 0.021 Uiso calc U . R 1 . .
N N1 0.59409(10) 0.34093(12) 0.58853(6) 0.0135(2) Uani d . . . 1 . .
N N2 0.56636(10) 0.29164(12) 0.52380(6) 0.0159(2) Uani d . . . 1 . .
N N3 0.63787(10) 0.16434(12) 0.52704(6) 0.0138(2) Uani d . . . 1 . .
O O1 0.77908(9) 0.02554(11) 0.61008(5) 0.0223(2) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.354(2) ?
C1 N1 . 1.3748(17) ?
C1 H1 . 0.93 ?
C2 C3 . 1.4168(19) ?
C2 H2 . 0.93 ?
C3 C4 . 1.3731(19) ?
C3 H3 . 0.93 ?
C4 C5 . 1.3985(19) ?
C4 H4 . 0.93 ?
C5 N1 . 1.3695(16) ?
C5 C6 . 1.4303(18) ?
C6 O1 . 1.2410(16) ?
C6 N3 . 1.3954(17) ?
C7 C12 . 1.3931(19) ?
C7 C8 . 1.3951(18) ?
C7 N3 . 1.4231(17) ?
C8 C9 . 1.3921(19) ?
C8 H8 . 0.93 ?
C9 C10 . 1.383(2) ?
C9 H9 . 0.93 ?
C10 C11 . 1.386(2) ?
C10 H10 . 0.93 ?
C11 C12 . 1.3882(19) ?
C11 H11 . 0.93 ?
C12 H12 . 0.93 ?
N1 N2 . 1.3274(16) ?
N2 N3 . 1.3799(15) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 N1 . . 118.06(12) ?
C2 C1 H1 . . 121.0 ?
N1 C1 H1 . . 121.0 ?
C1 C2 C3 . . 122.02(13) ?
C1 C2 H2 . . 119.0 ?
C3 C2 H2 . . 119.0 ?
C4 C3 C2 . . 118.78(13) ?
C4 C3 H3 . . 120.6 ?
C2 C3 H3 . . 120.6 ?
C3 C4 C5 . . 119.22(12) ?
C3 C4 H4 . . 120.4 ?
C5 C4 H4 . . 120.4 ?
N1 C5 C4 . . 119.89(12) ?
N1 C5 C6 . . 106.08(11) ?
C4 C5 C6 . . 133.92(12) ?
O1 C6 N3 . . 127.21(12) ?
O1 C6 C5 . . 130.28(12) ?
N3 C6 C5 . . 102.49(11) ?
C12 C7 C8 . . 120.55(12) ?
C12 C7 N3 . . 118.84(12) ?
C8 C7 N3 . . 120.61(12) ?
C9 C8 C7 . . 119.15(13) ?
C9 C8 H8 . . 120.4 ?
C7 C8 H8 . . 120.4 ?
C10 C9 C8 . . 120.57(13) ?
C10 C9 H9 . . 119.7 ?
C8 C9 H9 . . 119.7 ?
C9 C10 C11 . . 119.85(13) ?
C9 C10 H10 . . 120.1 ?
C11 C10 H10 . . 120.1 ?
C10 C11 C12 . . 120.59(13) ?
C10 C11 H11 . . 119.7 ?
C12 C11 H11 . . 119.7 ?
C11 C12 C7 . . 119.29(13) ?
C11 C12 H12 . . 120.4 ?
C7 C12 H12 . . 120.4 ?
N2 N1 C5 . . 114.80(11) ?
N2 N1 C1 . . 123.13(11) ?
C5 N1 C1 . . 122.03(12) ?
N1 N2 N3 . . 102.53(10) ?
N2 N3 C6 . . 114.09(10) ?
N2 N3 C7 . . 117.15(10) ?
C6 N3 C7 . . 128.57(11) ?



