# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_shelx
_audit_block_doi                 10.5517/ccdc.csd.cc2g0f42
_database_code_depnum_ccdc_archive 'CCDC 2264523'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2024-n490v 2024
loop_
_audit_author_name
_audit_author_address
'Souradip Sarkar'
;IIT Kharagpur
India
;
_audit_update_record             
;
2023-05-21 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H5.50 N1.50 O0.50'
_chemical_formula_weight         130.64

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   3.741
_cell_length_b                   17.187
_cell_length_c                   18.371
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1181.2
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3590
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      31.1

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.096
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16018
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.370
_diffrn_reflns_theta_max         31.113
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3590
_reflns_number_gt                2988
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.635
_reflns_Friedel_fraction_max     0.901
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0668P)²+0.4526P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1045 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.9(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3590
_refine_ls_number_parameters     85
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1296
_refine_ls_wR_factor_gt          0.1206
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.9086(5) 0.45551(10) 0.29365(10) 0.0187(4) Uiso 1 1 d . . . . .
N2 N 0.7007(5) 0.56822(10) 0.39809(10) 0.0136(4) Uiso 1 1 d . . . . .
N3 N 0.7840(5) 0.62906(11) 0.44008(10) 0.0138(4) Uiso 1 1 d . . . . .
N1 N 0.5563(6) 0.58386(11) 0.33267(11) 0.0148(4) Uiso 1 1 d . . . . .
C3 C 0.5917(6) 0.51257(13) 0.54903(12) 0.0146(4) Uiso 1 1 d . . . . .
H005 H 0.506124 0.563175 0.537667 0.017 Uiso 1 1 calc R U . . .
C10 C 0.8953(7) 0.43812(13) 0.36556(12) 0.0149(4) Uiso 1 1 d . . . . .
C8 C 1.0028(6) 0.33992(13) 0.45676(13) 0.0158(5) Uiso 1 1 d . . . . .
H007 H 1.089680 0.289826 0.469591 0.019 Uiso 1 1 calc R U . . .
C11 C 0.6776(6) 0.69034(12) 0.39882(12) 0.0136(4) Uiso 1 1 d . . . . .
C16 C 0.6857(6) 0.77110(12) 0.41477(13) 0.0146(4) Uiso 1 1 d . . . . .
H009 H 0.776218 0.790254 0.459640 0.018 Uiso 1 1 calc R U . . .
C9 C 1.0131(6) 0.36309(13) 0.38574(13) 0.0160(4) Uiso 1 1 d . . . . .
H00A H 1.100300 0.328454 0.349566 0.019 Uiso 1 1 calc R U . . .
C2 C 0.7466(6) 0.46589(12) 0.49331(12) 0.0134(4) Uiso 1 1 d . . . . .
C12 C 0.5392(6) 0.66242(13) 0.33212(12) 0.0135(4) Uiso 1 1 d . . . . .
C1 C 0.7823(6) 0.48979(12) 0.41913(12) 0.0128(4) Uiso 1 1 d . . . . .
C4 C 0.5648(7) 0.48520(13) 0.61899(13) 0.0158(4) Uiso 1 1 d . . . . .
H00E H 0.459083 0.516988 0.655408 0.019 Uiso 1 1 calc R U . . .
C13 C 0.4088(7) 0.71414(13) 0.27811(13) 0.0160(4) Uiso 1 1 d . . . . .
H00F H 0.317615 0.695801 0.233005 0.019 Uiso 1 1 calc R U . . .
C15 C 0.5563(7) 0.81998(13) 0.36216(13) 0.0159(4) Uiso 1 1 d . . . . .
H00G H 0.556354 0.874418 0.371105 0.019 Uiso 1 1 calc R U . . .
C6 C 0.8377(6) 0.36373(13) 0.58498(13) 0.0162(4) Uiso 1 1 d . . . . .
H00H H 0.922064 0.313394 0.597676 0.019 Uiso 1 1 calc R U . . .
C5 C 0.6918(7) 0.41063(13) 0.63759(13) 0.0161(4) Uiso 1 1 d . . . . .
H00I H 0.676324 0.392863 0.686457 0.019 Uiso 1 1 calc R U . . .
C7 C 0.8640(6) 0.38956(13) 0.51185(12) 0.0147(4) Uiso 1 1 d . . . . .
C14 C 0.4213(7) 0.79205(13) 0.29437(14) 0.0181(5) Uiso 1 1 d . . . . .
H00K H 0.337455 0.828489 0.259425 0.022 Uiso 1 1 calc R U . . .
H200 H 0.765(12) 0.494(2) 0.283(2) 0.054(11) Uiso 1 1 d . . . . .

_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
O1 C10 1.355(3) . ?
O1 H200 0.88(4) . ?
N2 N3 1.336(3) . ?
N2 N1 1.345(3) . ?
N2 C1 1.435(3) . ?
N3 C11 1.357(3) . ?
N1 C12 1.352(3) . ?
C3 C4 1.372(3) . ?
C3 C2 1.424(3) . ?
C3 H005 0.9500 . ?
C10 C1 1.391(3) . ?
C10 C9 1.412(3) . ?
C8 C9 1.365(3) . ?
C8 C7 1.422(3) . ?
C8 H007 0.9500 . ?
C11 C12 1.414(3) . ?
C11 C16 1.419(3) . ?
C16 C15 1.369(3) . ?
C16 H009 0.9500 . ?
C9 H00A 0.9500 . ?
C2 C7 1.425(3) . ?
C2 C1 1.430(3) . ?
C12 C13 1.419(3) . ?
C4 C5 1.409(3) . ?
C4 H00E 0.9500 . ?
C13 C14 1.373(3) . ?
C13 H00F 0.9500 . ?
C15 C14 1.427(3) . ?
C15 H00G 0.9500 . ?
C6 C5 1.372(3) . ?
C6 C7 1.419(3) . ?
C6 H00H 0.9500 . ?
C5 H00I 0.9500 . ?
C14 H00K 0.9500 . ?

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
C10 O1 H200 111(3) . . ?
N3 N2 N1 116.94(17) . . ?
N3 N2 C1 122.00(18) . . ?
N1 N2 C1 120.93(18) . . ?
N2 N3 C11 102.51(17) . . ?
N2 N1 C12 103.03(18) . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H005 119.7 . . ?
C2 C3 H005 119.7 . . ?
O1 C10 C1 124.0(2) . . ?
O1 C10 C9 116.5(2) . . ?
C1 C10 C9 119.5(2) . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H007 119.5 . . ?
C7 C8 H007 119.5 . . ?
N3 C11 C12 109.14(18) . . ?
N3 C11 C16 129.6(2) . . ?
C12 C11 C16 121.2(2) . . ?
C15 C16 C11 116.5(2) . . ?
C15 C16 H009 121.7 . . ?
C11 C16 H009 121.7 . . ?
C8 C9 C10 120.6(2) . . ?
C8 C9 H00A 119.7 . . ?
C10 C9 H00A 119.7 . . ?
C3 C2 C7 118.2(2) . . ?
C3 C2 C1 124.15(19) . . ?
C7 C2 C1 117.6(2) . . ?
N1 C12 C11 108.37(20) . . ?
N1 C12 C13 130.3(2) . . ?
C11 C12 C13 121.28(19) . . ?
C10 C1 C2 121.3(2) . . ?
C10 C1 N2 118.27(19) . . ?
C2 C1 N2 120.45(19) . . ?
C3 C4 C5 120.9(2) . . ?
C3 C4 H00E 119.5 . . ?
C5 C4 H00E 119.5 . . ?
C14 C13 C12 116.6(2) . . ?
C14 C13 H00F 121.7 . . ?
C12 C13 H00F 121.7 . . ?
C16 C15 C14 122.3(2) . . ?
C16 C15 H00G 118.8 . . ?
C14 C15 H00G 118.8 . . ?
C5 C6 C7 120.7(2) . . ?
C5 C6 H00H 119.6 . . ?
C7 C6 H00H 119.6 . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 H00I 120.1 . . ?
C4 C5 H00I 120.1 . . ?
C6 C7 C8 120.8(2) . . ?
C6 C7 C2 119.6(2) . . ?
C8 C7 C2 119.7(2) . . ?
C13 C14 C15 122.0(2) . . ?
C13 C14 H00K 119.0 . . ?
C15 C14 H00K 119.0 . . ?

_refine_diff_density_max         0.603
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_shelx_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc2g0hss
_database_code_depnum_ccdc_archive 'CCDC 2264605'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2024-n490v 2024
loop_
_audit_author_name
_audit_author_address
'Souradip Sarkar'
;IIT Kharagpur
India
;
_audit_update_record             
;
2023-05-22 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H12 N2 O'
_chemical_formula_weight         260.29

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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'
'-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                   11.511(4)
_cell_length_b                   10.247(3)
_cell_length_c                   21.356(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2519.0(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3674
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      30.0

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.087
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37077
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.907
_diffrn_reflns_theta_max         30.037
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3674
_reflns_number_gt                3013
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0779P)²+2.9870P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3674
_refine_ls_number_parameters     83
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1658
_refine_ls_wR_factor_gt          0.1549
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.24167(11) 0.52195(12) 0.61768(5) 0.0185(3) Uiso 1 1 d . . . . .
H001 H 0.186(2) 0.593(2) 0.61520(19) 0.028 Uiso 1 1 calc R U . . .
N1 N 0.42551(11) 0.35088(12) 0.60013(6) 0.0131(3) Uiso 1 1 d . . . . .
N2 N 0.42212(11) 0.22561(13) 0.62308(6) 0.0142(3) Uiso 1 1 d . . . . .
C7 C 0.50165(13) 0.22768(15) 0.67024(7) 0.0137(3) Uiso 1 1 d . . . . .
C2 C 0.55403(14) 0.35325(15) 0.67664(7) 0.0145(3) Uiso 1 1 d . . . . .
C9 C 0.25918(13) 0.47129(15) 0.55958(7) 0.0144(3) Uiso 1 1 d . . . . .
C12 C 0.29428(13) 0.36349(15) 0.43886(7) 0.0142(3) Uiso 1 1 d . . . . .
C8 C 0.35145(13) 0.38747(14) 0.54892(7) 0.0133(3) Uiso 1 1 d . . . . .
C17 C 0.37565(13) 0.33781(15) 0.48763(7) 0.0134(3) Uiso 1 1 d . . . . .
C1 C 0.50174(13) 0.42885(16) 0.62991(7) 0.0155(3) Uiso 1 1 d . . . . .
H00A H 0.517084 0.517997 0.620921 0.019 Uiso 1 1 calc R U . . .
C13 C 0.31297(14) 0.30909(16) 0.37859(7) 0.0163(3) Uiso 1 1 d . . . . .
H00B H 0.256796 0.322192 0.346614 0.020 Uiso 1 1 calc R U . . .
C10 C 0.18151(14) 0.50010(16) 0.50966(7) 0.0164(3) Uiso 1 1 d . . . . .
H00C H 0.117907 0.557375 0.516614 0.020 Uiso 1 1 calc R U . . .
C11 C 0.19760(14) 0.44596(15) 0.45156(7) 0.0157(3) Uiso 1 1 d . . . . .
H00D H 0.143229 0.463828 0.419214 0.019 Uiso 1 1 calc R U . . .
C6 C 0.53428(14) 0.12321(16) 0.71042(8) 0.0179(3) Uiso 1 1 d . . . . .
H00E H 0.500680 0.039001 0.706140 0.021 Uiso 1 1 calc R U . . .
C15 C 0.49622(15) 0.21932(16) 0.41311(8) 0.0180(3) Uiso 1 1 d . . . . .
H00F H 0.565863 0.173684 0.403601 0.022 Uiso 1 1 calc R U . . .
C16 C 0.47879(14) 0.26718(16) 0.47293(7) 0.0160(3) Uiso 1 1 d . . . . .
H00G H 0.535803 0.252930 0.504356 0.019 Uiso 1 1 calc R U . . .
C14 C 0.41138(14) 0.23760(16) 0.36585(8) 0.0181(3) Uiso 1 1 d . . . . .
H00H H 0.422394 0.200615 0.325495 0.022 Uiso 1 1 calc R U . . .
C3 C 0.63967(14) 0.37585(16) 0.72355(8) 0.0188(3) Uiso 1 1 d . . . . .
H00I H 0.675588 0.458854 0.727780 0.023 Uiso 1 1 calc R U . . .
C4 C 0.66892(15) 0.27437(17) 0.76250(8) 0.0204(3) Uiso 1 1 d . . . . .
H00J H 0.725003 0.287866 0.794491 0.025 Uiso 1 1 calc R U . . .
C5 C 0.61625(15) 0.14851(17) 0.75568(8) 0.0199(3) Uiso 1 1 d . . . . .
H00K H 0.638645 0.080343 0.783310 0.024 Uiso 1 1 calc R U . . .

_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
O1 C9 1.3601(19) . ?
O1 H001 0.97(3) . ?
N1 C1 1.346(2) . ?
N1 N2 1.3745(18) . ?
N1 C8 1.437(2) . ?
N2 C7 1.361(2) . ?
C7 C6 1.422(2) . ?
C7 C2 1.428(2) . ?
C2 C1 1.399(2) . ?
C2 C3 1.425(2) . ?
C9 C8 1.385(2) . ?
C9 C10 1.422(2) . ?
C12 C13 1.419(2) . ?
C12 C11 1.424(2) . ?
C12 C17 1.425(2) . ?
C8 C17 1.432(2) . ?
C17 C16 1.425(2) . ?
C1 H00A 0.9500 . ?
C13 C14 1.376(2) . ?
C13 H00B 0.9500 . ?
C10 C11 1.372(2) . ?
C10 H00C 0.9500 . ?
C11 H00D 0.9500 . ?
C6 C5 1.375(2) . ?
C6 H00E 0.9500 . ?
C15 C16 1.383(2) . ?
C15 C14 1.417(2) . ?
C15 H00F 0.9500 . ?
C16 H00G 0.9500 . ?
C14 H00H 0.9500 . ?
C3 C4 1.374(2) . ?
C3 H00I 0.9500 . ?
C4 C5 1.432(2) . ?
C4 H00J 0.9500 . ?
C5 H00K 0.9500 . ?

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
C9 O1 H001 109.5 . . ?
C1 N1 N2 113.85(13) . . ?
C1 N1 C8 126.26(13) . . ?
N2 N1 C8 119.89(12) . . ?
C7 N2 N1 103.31(12) . . ?
N2 C7 C6 127.75(14) . . ?
N2 C7 C2 111.65(13) . . ?
C6 C7 C2 120.60(14) . . ?
C1 C2 C3 135.17(15) . . ?
C1 C2 C7 104.42(14) . . ?
C3 C2 C7 120.41(14) . . ?
O1 C9 C8 120.03(14) . . ?
O1 C9 C10 120.76(14) . . ?
C8 C9 C10 119.19(14) . . ?
C13 C12 C11 121.64(14) . . ?
C13 C12 C17 119.39(14) . . ?
C11 C12 C17 118.95(14) . . ?
C9 C8 C17 121.33(14) . . ?
C9 C8 N1 119.47(13) . . ?
C17 C8 N1 119.19(13) . . ?
C12 C17 C16 118.69(14) . . ?
C12 C17 C8 118.33(14) . . ?
C16 C17 C8 122.95(14) . . ?
N1 C1 C2 106.77(14) . . ?
N1 C1 H00A 126.6 . . ?
C2 C1 H00A 126.6 . . ?
C14 C13 C12 120.88(15) . . ?
C14 C13 H00B 119.6 . . ?
C12 C13 H00B 119.6 . . ?
C11 C10 C9 120.60(15) . . ?
C11 C10 H00C 119.7 . . ?
C9 C10 H00C 119.7 . . ?
C10 C11 C12 121.20(15) . . ?
C10 C11 H00D 119.4 . . ?
C12 C11 H00D 119.4 . . ?
C5 C6 C7 117.59(15) . . ?
C5 C6 H00E 121.2 . . ?
C7 C6 H00E 121.2 . . ?
C16 C15 C14 120.73(15) . . ?
C16 C15 H00F 119.6 . . ?
C14 C15 H00F 119.6 . . ?
C15 C16 C17 120.29(14) . . ?
C15 C16 H00G 119.9 . . ?
C17 C16 H00G 119.9 . . ?
C13 C14 C15 119.80(15) . . ?
C13 C14 H00H 120.1 . . ?
C15 C14 H00H 120.1 . . ?
C4 C3 C2 118.20(15) . . ?
C4 C3 H00I 120.9 . . ?
C2 C3 H00I 120.9 . . ?
C3 C4 C5 121.08(16) . . ?
C3 C4 H00J 119.5 . . ?
C5 C4 H00J 119.5 . . ?
C6 C5 C4 122.11(16) . . ?
C6 C5 H00K 118.9 . . ?
C4 C5 H00K 118.9 . . ?

_refine_diff_density_max         0.937
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.077



