# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_k_inter_211124_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2524076'
loop_
_audit_author_name
_audit_author_address
'pratheepkumar Annamalai'
;Vellore Institute of Technology
India
;
_audit_update_record             
;
2026-01-19 deposited with the CCDC.	2026-06-11 downloaded from the CCDC.
;
_audit_creation_date             2026-01-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        Int-I
_chemical_formula_moiety         'C7 H7 N O S'
_chemical_formula_sum            'C7 H7 N O S'
_chemical_formula_weight         153.20
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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                   5.6984(4)
_cell_length_b                   15.3217(10)
_cell_length_c                   8.7311(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.902(2)
_cell_angle_gamma                90
_cell_volume                     760.54(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6720
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      24.73
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.929
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6910
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1014 before and 0.0578 after correction.
The Ratio of minimum to maximum transmission is 0.9266.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.112
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17809
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.251
_diffrn_reflns_theta_min         2.659
_diffrn_ambient_temperature      300.00
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1411
_reflns_number_total             1893
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1888
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+0.5659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1370
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C007(H007), C008(H008), C009(H009), C00A(H00A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
S001 S -0.08439(13) 0.52051(5) 0.24648(7) 0.0593(3) Uani 1 1 d . . . . .
N002 N 0.2117(4) 0.41111(15) 0.3918(2) 0.0504(6) Uani 1 1 d . . . . .
O003 O 0.2401(4) 0.42012(17) 0.1331(2) 0.0842(7) Uani 1 1 d . . . . .
C004 C 0.3808(4) 0.34296(15) 0.4148(2) 0.0418(5) Uani 1 1 d . . . . .
C005 C 0.1354(4) 0.44589(17) 0.2576(2) 0.0450(5) Uani 1 1 d . . . . .
C006 C 0.3390(5) 0.26072(18) 0.3534(3) 0.0555(7) Uani 1 1 d . . . . .
H006 H 0.200480 0.249532 0.294096 0.067 Uiso 1 1 calc R U . . .
C007 C 0.5846(5) 0.35839(17) 0.5039(3) 0.0556(7) Uani 1 1 d . . . . .
H007 H 0.614643 0.413451 0.545588 0.067 Uiso 1 1 calc R U . . .
C008 C 0.5024(5) 0.19563(18) 0.3801(3) 0.0626(7) Uani 1 1 d . . . . .
H008 H 0.475129 0.140735 0.337041 0.075 Uiso 1 1 calc R U . . .
C009 C 0.7044(5) 0.21079(19) 0.4692(4) 0.0637(8) Uani 1 1 d . . . . .
H009 H 0.813837 0.166322 0.487555 0.076 Uiso 1 1 calc R U . . .
C00A C 0.7449(5) 0.2914(2) 0.5312(4) 0.0687(8) Uani 1 1 d . . . . .
H00A H 0.881913 0.301530 0.592638 0.082 Uiso 1 1 calc R U . . .
H002 H 0.160(5) 0.4321(19) 0.464(3) 0.059(9) Uiso 1 1 d . . . . .
H003 H 0.187(5) 0.444(2) 0.022(4) 0.076(9) 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
S001 C005 1.694(3) . ?
N002 C004 1.426(3) . ?
N002 C005 1.333(3) . ?
N002 H002 0.78(3) . ?
O003 C005 1.334(3) . ?
O003 H003 1.06(3) . ?
C004 C006 1.384(3) . ?
C004 C007 1.374(3) . ?
C006 H006 0.9300 . ?
C006 C008 1.373(4) . ?
C007 H007 0.9300 . ?
C007 C00A 1.384(4) . ?
C008 H008 0.9300 . ?
C008 C009 1.365(4) . ?
C009 H009 0.9300 . ?
C009 C00A 1.361(4) . ?
C00A H00A 0.9300 . ?

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
C004 N002 H002 118(2) . . ?
C005 N002 C004 126.4(2) . . ?
C005 N002 H002 115(2) . . ?
C005 O003 H003 122.0(17) . . ?
C006 C004 N002 121.1(2) . . ?
C007 C004 N002 119.4(2) . . ?
C007 C004 C006 119.5(2) . . ?
N002 C005 S001 121.05(18) . . ?
N002 C005 O003 117.4(2) . . ?
O003 C005 S001 121.55(18) . . ?
C004 C006 H006 120.0 . . ?
C008 C006 C004 119.9(2) . . ?
C008 C006 H006 120.0 . . ?
C004 C007 H007 120.3 . . ?
C004 C007 C00A 119.5(3) . . ?
C00A C007 H007 120.3 . . ?
C006 C008 H008 119.7 . . ?
C009 C008 C006 120.6(3) . . ?
C009 C008 H008 119.7 . . ?
C008 C009 H009 120.2 . . ?
C00A C009 C008 119.6(3) . . ?
C00A C009 H009 120.2 . . ?
C007 C00A H00A 119.6 . . ?
C009 C00A C007 120.8(3) . . ?
C009 C00A H00A 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N002 C004 C006 C008 -178.5(2) . . . . ?
N002 C004 C007 C00A 177.5(2) . . . . ?
C004 N002 C005 S001 174.5(2) . . . . ?
C004 N002 C005 O003 -6.0(4) . . . . ?
C004 C006 C008 C009 1.2(4) . . . . ?
C004 C007 C00A C009 0.9(5) . . . . ?
C005 N002 C004 C006 -62.4(4) . . . . ?
C005 N002 C004 C007 120.0(3) . . . . ?
C006 C004 C007 C00A -0.1(4) . . . . ?
C006 C008 C009 C00A -0.5(5) . . . . ?
C007 C004 C006 C008 -0.9(4) . . . . ?
C008 C009 C00A C007 -0.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM:Hexane'
_chemical_compound_source        'open air'
####################################################################### 
# 
# 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_3a_030424_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2524079'
loop_
_audit_author_name
_audit_author_address
'pratheepkumar Annamalai'
;Vellore Institute of Technology
India
;
_audit_update_record             
;
2026-01-19 deposited with the CCDC.	2026-06-11 downloaded from the CCDC.
;
_audit_creation_date             2026-01-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
(Z)-N-((phenylamino)(piperidin-1-yl)methylene)benzamide
_chemical_formula_moiety         'C19 H21 N3 O'
_chemical_formula_sum            'C19 H21 N3 O'
_chemical_formula_weight         307.39
_chemical_melting_point          ?
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'

_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.
;
_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'
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                   9.7045(5)
_cell_length_b                   16.1879(8)
_cell_length_c                   20.9911(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3297.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9247
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      22.30
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0852 before and 0.0596 after correction.
The Ratio of minimum to maximum transmission is 0.9083.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.129
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43209
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.139
_diffrn_reflns_theta_min         1.940
_diffrn_ambient_temperature      298.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2253
_reflns_number_total             3655
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0029(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0792P)²+1.7319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1932
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C00D(H00d,H00e), C00E(H00f,H00g), C00G(H00i,H00j), C00H(H00k,H00l), C00K(H00o,
 H00p)
1.b Aromatic/amide H refined with riding coordinates:
 N002(H002), C008(H008), C00A(H00A), C00B(H00B), C00C(H00C), C00F(H00h),
 C00I(H00m), C00J(H00n), C00L(H00q), C00M(H00r), C00N(H00s)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
O001 O 0.25138(18) 0.50098(11) 0.52706(8) 0.0633(5) Uani 1 1 d . . . . .
N002 N 0.5500(2) 0.53713(13) 0.56940(9) 0.0534(5) Uani 1 1 d . . . . .
H002 H 0.621659 0.523678 0.547619 0.064 Uiso 1 1 calc R U . . .
N003 N 0.3588(2) 0.47891(14) 0.62364(10) 0.0575(6) Uani 1 1 d . . . . .
N004 N 0.5628(2) 0.40826(14) 0.61608(11) 0.0600(6) Uani 1 1 d . . . . .
C005 C 0.1291(2) 0.53089(14) 0.62142(11) 0.0463(6) Uani 1 1 d . . . . .
C006 C 0.2540(2) 0.50252(15) 0.58633(11) 0.0506(6) Uani 1 1 d . . . . .
C007 C 0.5113(3) 0.62126(16) 0.56715(11) 0.0521(6) Uani 1 1 d . . . . .
C008 C 0.0175(2) 0.56232(15) 0.58814(13) 0.0535(6) Uani 1 1 d . . . . .
H008 H 0.018337 0.562563 0.543839 0.064 Uiso 1 1 calc R U . . .
C009 C 0.4871(2) 0.47472(16) 0.60207(11) 0.0512(6) Uani 1 1 d . . . . .
C00A C 0.4246(3) 0.65918(18) 0.60994(13) 0.0625(7) Uani 1 1 d . . . . .
H00A H 0.384397 0.628502 0.642456 0.075 Uiso 1 1 calc R U . . .
C00B C 0.5731(3) 0.66924(17) 0.52107(13) 0.0626(7) Uani 1 1 d . . . . .
H00B H 0.634777 0.645084 0.492722 0.075 Uiso 1 1 calc R U . . .
C00C C 0.1240(3) 0.52999(18) 0.68712(12) 0.0636(7) Uani 1 1 d . . . . .
H00C H 0.197847 0.508765 0.710127 0.076 Uiso 1 1 calc R U . . .
C00D C 0.7126(3) 0.39989(17) 0.60663(13) 0.0607(7) Uani 1 1 d . . . . .
H00D H 0.749169 0.450786 0.589075 0.073 Uiso 1 1 calc R U . . .
H00E H 0.730688 0.355803 0.576482 0.073 Uiso 1 1 calc R U . . .
C00E C 0.5006(3) 0.33457(17) 0.64514(15) 0.0658(8) Uani 1 1 d . . . . .
H00F H 0.511888 0.287578 0.616951 0.079 Uiso 1 1 calc R U . . .
H00G H 0.402689 0.343584 0.651429 0.079 Uiso 1 1 calc R U . . .
C00F C -0.0947(3) 0.59318(17) 0.62048(16) 0.0671(8) Uani 1 1 d . . . . .
H00H H -0.168814 0.614816 0.597868 0.081 Uiso 1 1 calc R U . . .
C00G C 0.7824(3) 0.38129(18) 0.66815(13) 0.0660(7) Uani 1 1 d . . . . .
H00I H 0.773979 0.428561 0.696278 0.079 Uiso 1 1 calc R U . . .
H00J H 0.879743 0.371922 0.660411 0.079 Uiso 1 1 calc R U . . .
C00H C 0.5684(3) 0.3167(2) 0.70833(14) 0.0702(8) Uani 1 1 d . . . . .
H00K H 0.550177 0.361729 0.737647 0.084 Uiso 1 1 calc R U . . .
H00L H 0.529907 0.266610 0.726329 0.084 Uiso 1 1 calc R U . . .
C00I C 0.5451(4) 0.75241(18) 0.51634(14) 0.0733(8) Uani 1 1 d . . . . .
H00M H 0.587866 0.783318 0.484665 0.088 Uiso 1 1 calc R U . . .
C00J C -0.0980(3) 0.59225(18) 0.68551(17) 0.0736(9) Uani 1 1 d . . . . .
H00N H -0.173866 0.613338 0.707122 0.088 Uiso 1 1 calc R U . . .
C00K C 0.7219(3) 0.3066(2) 0.70015(15) 0.0773(9) Uani 1 1 d . . . . .
H00O H 0.764731 0.298999 0.741494 0.093 Uiso 1 1 calc R U . . .
H00P H 0.740529 0.257894 0.674651 0.093 Uiso 1 1 calc R U . . .
C00L C 0.0111(3) 0.5601(2) 0.71884(15) 0.0800(9) Uani 1 1 d . . . . .
H00Q H 0.008468 0.558710 0.763119 0.096 Uiso 1 1 calc R U . . .
C00M C 0.3969(3) 0.7428(2) 0.60482(17) 0.0785(9) Uani 1 1 d . . . . .
H00R H 0.337701 0.767603 0.633932 0.094 Uiso 1 1 calc R U . . .
C00N C 0.4559(4) 0.7904(2) 0.55706(16) 0.0770(9) Uani 1 1 d . . . . .
H00S H 0.435381 0.846248 0.552987 0.092 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
O001 C006 1.245(3) . ?
N002 H002 0.8600 . ?
N002 C007 1.414(3) . ?
N002 C009 1.365(3) . ?
N003 C006 1.340(3) . ?
N003 C009 1.327(3) . ?
N004 C009 1.335(3) . ?
N004 C00D 1.473(3) . ?
N004 C00E 1.470(3) . ?
C005 C006 1.490(3) . ?
C005 C008 1.386(3) . ?
C005 C00C 1.380(3) . ?
C007 C00A 1.375(4) . ?
C007 C00B 1.378(4) . ?
C008 H008 0.9300 . ?
C008 C00F 1.377(4) . ?
C00A H00A 0.9300 . ?
C00A C00M 1.385(4) . ?
C00B H00B 0.9300 . ?
C00B C00I 1.377(4) . ?
C00C H00C 0.9300 . ?
C00C C00L 1.372(4) . ?
C00D H00D 0.9700 . ?
C00D H00E 0.9700 . ?
C00D C00G 1.489(4) . ?
C00E H00F 0.9700 . ?
C00E H00G 0.9700 . ?
C00E C00H 1.509(4) . ?
C00F H00H 0.9300 . ?
C00F C00J 1.366(4) . ?
C00G H00I 0.9700 . ?
C00G H00J 0.9700 . ?
C00G C00K 1.502(4) . ?
C00H H00K 0.9700 . ?
C00H H00L 0.9700 . ?
C00H C00K 1.508(4) . ?
C00I H00M 0.9300 . ?
C00I C00N 1.363(5) . ?
C00J H00N 0.9300 . ?
C00J C00L 1.371(4) . ?
C00K H00O 0.9700 . ?
C00K H00P 0.9700 . ?
C00L H00Q 0.9300 . ?
C00M H00R 0.9300 . ?
C00M C00N 1.388(5) . ?
C00N H00S 0.9300 . ?

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
C007 N002 H002 116.2 . . ?
C009 N002 H002 116.2 . . ?
C009 N002 C007 127.7(2) . . ?
C009 N003 C006 121.9(2) . . ?
C009 N004 C00D 125.9(2) . . ?
C009 N004 C00E 121.3(2) . . ?
C00E N004 C00D 112.7(2) . . ?
C008 C005 C006 120.0(2) . . ?
C00C C005 C006 121.3(2) . . ?
C00C C005 C008 118.6(2) . . ?
O001 C006 N003 126.4(2) . . ?
O001 C006 C005 118.9(2) . . ?
N003 C006 C005 114.6(2) . . ?
C00A C007 N002 124.8(2) . . ?
C00A C007 C00B 118.2(3) . . ?
C00B C007 N002 116.8(2) . . ?
C005 C008 H008 119.9 . . ?
C00F C008 C005 120.2(3) . . ?
C00F C008 H008 119.9 . . ?
N003 C009 N002 123.6(2) . . ?
N003 C009 N004 118.8(2) . . ?
N004 C009 N002 117.5(2) . . ?
C007 C00A H00A 119.9 . . ?
C007 C00A C00M 120.3(3) . . ?
C00M C00A H00A 119.9 . . ?
C007 C00B H00B 119.5 . . ?
C00I C00B C007 121.0(3) . . ?
C00I C00B H00B 119.5 . . ?
C005 C00C H00C 119.7 . . ?
C00L C00C C005 120.7(3) . . ?
C00L C00C H00C 119.7 . . ?
N004 C00D H00D 109.5 . . ?
N004 C00D H00E 109.5 . . ?
N004 C00D C00G 110.6(2) . . ?
H00D C00D H00E 108.1 . . ?
C00G C00D H00D 109.5 . . ?
C00G C00D H00E 109.5 . . ?
N004 C00E H00F 109.7 . . ?
N004 C00E H00G 109.7 . . ?
N004 C00E C00H 109.9(2) . . ?
H00F C00E H00G 108.2 . . ?
C00H C00E H00F 109.7 . . ?
C00H C00E H00G 109.7 . . ?
C008 C00F H00H 119.8 . . ?
C00J C00F C008 120.5(3) . . ?
C00J C00F H00H 119.8 . . ?
C00D C00G H00I 109.2 . . ?
C00D C00G H00J 109.2 . . ?
C00D C00G C00K 111.9(2) . . ?
H00I C00G H00J 107.9 . . ?
C00K C00G H00I 109.2 . . ?
C00K C00G H00J 109.2 . . ?
C00E C00H H00K 109.5 . . ?
C00E C00H H00L 109.5 . . ?
H00K C00H H00L 108.1 . . ?
C00K C00H C00E 110.6(2) . . ?
C00K C00H H00K 109.5 . . ?
C00K C00H H00L 109.5 . . ?
C00B C00I H00M 119.3 . . ?
C00N C00I C00B 121.4(3) . . ?
C00N C00I H00M 119.3 . . ?
C00F C00J H00N 120.1 . . ?
C00F C00J C00L 119.8(3) . . ?
C00L C00J H00N 120.1 . . ?
C00G C00K C00H 110.5(3) . . ?
C00G C00K H00O 109.6 . . ?
C00G C00K H00P 109.6 . . ?
C00H C00K H00O 109.6 . . ?
C00H C00K H00P 109.6 . . ?
H00O C00K H00P 108.1 . . ?
C00C C00L H00Q 119.9 . . ?
C00J C00L C00C 120.2(3) . . ?
C00J C00L H00Q 119.9 . . ?
C00A C00M H00R 119.4 . . ?
C00A C00M C00N 121.2(3) . . ?
C00N C00M H00R 119.4 . . ?
C00I C00N C00M 117.7(3) . . ?
C00I C00N H00S 121.2 . . ?
C00M C00N H00S 121.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N002 C007 C00A C00M 177.7(3) . . . . ?
N002 C007 C00B C00I -178.1(2) . . . . ?
N004 C00D C00G C00K 54.7(3) . . . . ?
N004 C00E C00H C00K -56.6(3) . . . . ?
C005 C008 C00F C00J -0.8(4) . . . . ?
C005 C00C C00L C00J -0.6(5) . . . . ?
C006 N003 C009 N002 49.7(4) . . . . ?
C006 N003 C009 N004 -134.5(3) . . . . ?
C006 C005 C008 C00F -176.1(2) . . . . ?
C006 C005 C00C C00L 176.7(3) . . . . ?
C007 N002 C009 N003 18.5(4) . . . . ?
C007 N002 C009 N004 -157.3(2) . . . . ?
C007 C00A C00M C00N -0.4(4) . . . . ?
C007 C00B C00I C00N 0.3(5) . . . . ?
C008 C005 C006 O001 -6.1(4) . . . . ?
C008 C005 C006 N003 175.5(2) . . . . ?
C008 C005 C00C C00L -0.4(4) . . . . ?
C008 C00F C00J C00L -0.2(5) . . . . ?
C009 N002 C007 C00A 17.5(4) . . . . ?
C009 N002 C007 C00B -167.2(2) . . . . ?
C009 N003 C006 O001 21.3(4) . . . . ?
C009 N003 C006 C005 -160.4(2) . . . . ?
C009 N004 C00D C00G 121.7(3) . . . . ?
C009 N004 C00E C00H -120.8(3) . . . . ?
C00A C007 C00B C00I -2.4(4) . . . . ?
C00A C00M C00N C00I -1.7(5) . . . . ?
C00B C007 C00A C00M 2.4(4) . . . . ?
C00B C00I C00N C00M 1.8(5) . . . . ?
C00C C005 C006 O001 176.8(2) . . . . ?
C00C C005 C006 N003 -1.7(4) . . . . ?
C00C C005 C008 C00F 1.1(4) . . . . ?
C00D N004 C009 N002 8.1(4) . . . . ?
C00D N004 C009 N003 -167.9(2) . . . . ?
C00D N004 C00E C00H 57.8(3) . . . . ?
C00D C00G C00K C00H -54.7(4) . . . . ?
C00E N004 C009 N002 -173.6(2) . . . . ?
C00E N004 C009 N003 10.4(4) . . . . ?
C00E N004 C00D C00G -56.8(3) . . . . ?
C00E C00H C00K C00G 55.3(4) . . . . ?
C00F C00J C00L C00C 0.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
