# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_sb_537_30_08_2023
_database_code_depnum_ccdc_archive 'CCDC 2416200'
loop_
_audit_author_name
_audit_author_address
'Srinivasarao Arulananda Babu'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2025-01-10 deposited with the CCDC.	2025-09-30 downloaded from the CCDC.
;
_audit_creation_date             2023-09-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        C30H20N2O2
_chemical_formula_moiety         'C30 H20 N2 O2'
_chemical_formula_sum            'C30 H20 N2 O2'
_chemical_formula_weight         440.48
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.2374(9)
_cell_length_b                   10.3904(5)
_cell_length_c                   16.2165(9)
_cell_angle_alpha                90
_cell_angle_beta                 117.568(7)
_cell_angle_gamma                90
_cell_volume                     2275.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12340
_cell_measurement_temperature    293
_cell_measurement_theta_max      31.5270
_cell_measurement_theta_min      2.6360
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50891
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.761
_diffrn_reflns_theta_min         2.502
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.80   0.30   20.00    --   29.89  54.00   0.00  626
  2  ω    -69.00 118.80   0.30   20.00    --   29.89  54.00  90.00  626
  3  ω    -69.00 118.80   0.30   20.00    --   29.89  54.00  90.00  626
  4  ω    -69.00 118.80   0.30   20.00    --   29.89  54.00-150.00  626
  5  ω    -20.00   6.10   0.30   20.00    --   29.89  54.00-150.00   87
  6  ω     72.00  97.80   0.30   20.00    --   29.89  54.00-150.00   86
  7  ω    -24.00   1.20   0.30   20.00    --   29.89  54.00  30.00   84
  8  ω    -62.00 -15.80   0.30   20.00    --   29.89  54.00 -60.00  154
  9  ω     -6.00  20.10   0.30   20.00    --   29.89  54.00   0.00   87
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0391937000
_diffrn_orient_matrix_UB_12      -0.0141589000
_diffrn_orient_matrix_UB_13      -0.0447524000
_diffrn_orient_matrix_UB_21      -0.0191005000
_diffrn_orient_matrix_UB_22      0.0630239000
_diffrn_orient_matrix_UB_23      -0.0027662000
_diffrn_orient_matrix_UB_31      0.0292406000
_diffrn_orient_matrix_UB_32      0.0221065000
_diffrn_orient_matrix_UB_33      -0.0206970000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5592
_reflns_number_total             8237
_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       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         8237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1127P)²+0.2134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.2057
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00I(H00I), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X)
2.b Idealised Me refined as rotating group:
 C00Y(H00A,H00B,H00C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.14226(7) 0.47126(11) 0.40616(7) 0.0596(3) Uani 1 1 d . . . . .
N002 N 0.27043(7) 0.46962(11) 0.55372(7) 0.0450(2) Uani 1 1 d . . . . .
O003 O 0.52524(8) 0.37803(11) 0.32038(9) 0.0684(3) Uani 1 1 d . . . . .
N004 N 0.38530(9) 0.33953(14) 0.71008(9) 0.0620(3) Uani 1 1 d . . . . .
C005 C 0.22426(8) 0.41573(11) 0.60390(8) 0.0414(2) Uani 1 1 d . . . . .
C006 C 0.34750(8) 0.45096(11) 0.39615(8) 0.0407(2) Uani 1 1 d . . . . .
C007 C 0.28834(9) 0.35098(12) 0.68846(9) 0.0456(3) Uani 1 1 d . . . . .
C008 C 0.33127(8) 0.66967(11) 0.43847(8) 0.0427(2) Uani 1 1 d . . . . .
C009 C 0.22883(8) 0.49147(12) 0.46074(8) 0.0421(2) Uani 1 1 d . . . . .
C00A C 0.42233(9) 0.49240(12) 0.37444(8) 0.0436(2) Uani 1 1 d . . . . .
C00B C 0.33015(9) 0.31083(12) 0.37431(8) 0.0444(2) Uani 1 1 d . . . . .
C00C C 0.30314(8) 0.53903(11) 0.43015(7) 0.0403(2) Uani 1 1 d . . . . .
C00D C 0.12538(9) 0.42492(13) 0.57748(10) 0.0505(3) Uani 1 1 d . . . . .
H00D H 0.083578 0.466159 0.522175 0.061 Uiso 1 1 calc R U . . .
C00E C 0.45314(9) 0.61870(12) 0.38518(10) 0.0496(3) Uani 1 1 d . . . . .
H00E H 0.503711 0.644304 0.371880 0.060 Uiso 1 1 calc R U . . .
C00F C 0.28137(9) 0.77038(12) 0.46742(8) 0.0444(2) Uani 1 1 d . . . . .
C00G C 0.39395(9) 0.27000(12) 0.33883(8) 0.0477(3) Uani 1 1 d . . . . .
C00H C 0.24768(11) 0.29975(13) 0.74479(9) 0.0516(3) Uani 1 1 d . . . . .
C00I C 0.33639(10) 0.86118(14) 0.53496(10) 0.0547(3) Uani 1 1 d . . . . .
H00I H 0.405162 0.857717 0.563355 0.066 Uiso 1 1 calc R U . . .
C00J C 0.45720(9) 0.38018(13) 0.34024(9) 0.0487(3) Uani 1 1 d . . . . .
C00K C 0.40649(9) 0.70697(12) 0.41649(9) 0.0491(3) Uani 1 1 d . . . . .
H00K H 0.425689 0.792876 0.423016 0.059 Uiso 1 1 calc R U . . .
C00L C 0.17850(9) 0.78040(13) 0.42516(10) 0.0500(3) Uani 1 1 d . . . . .
H00L H 0.140092 0.721284 0.379635 0.060 Uiso 1 1 calc R U . . .
C00M C 0.14490(11) 0.31129(15) 0.71521(11) 0.0582(3) Uani 1 1 d . . . . .
H00M H 0.117631 0.277441 0.751338 0.070 Uiso 1 1 calc R U . . .
C00N C 0.26468(11) 0.22330(14) 0.38063(10) 0.0568(3) Uani 1 1 d . . . . .
H00N H 0.221889 0.248327 0.403983 0.068 Uiso 1 1 calc R U . . .
C00O C 0.39317(11) 0.14446(14) 0.30913(9) 0.0565(3) Uani 1 1 d . . . . .
H00O H 0.435552 0.118917 0.285431 0.068 Uiso 1 1 calc R U . . .
C00P C 0.08629(10) 0.37182(15) 0.63405(11) 0.0585(3) Uani 1 1 d . . . . .
H00P H 0.018774 0.378664 0.615048 0.070 Uiso 1 1 calc R U . . .
C00Q C 0.28990(12) 0.95685(15) 0.56048(11) 0.0624(4) Uani 1 1 d . . . . .
H00Q H 0.328134 1.015878 0.606171 0.075 Uiso 1 1 calc R U . . .
C00R C 0.13248(11) 0.87734(14) 0.45000(12) 0.0594(3) Uani 1 1 d . . . . .
H00R H 0.063773 0.883220 0.420058 0.071 Uiso 1 1 calc R U . . .
C00S C 0.18789(12) 0.96581(14) 0.51917(12) 0.0624(4) Uani 1 1 d . . . . .
C00T C 0.32712(12) 0.05815(14) 0.31591(10) 0.0634(4) Uani 1 1 d . . . . .
H00T H 0.325094 -0.026523 0.296515 0.076 Uiso 1 1 calc R U . . .
C00U C 0.26438(13) 0.09706(15) 0.35125(11) 0.0648(4) Uani 1 1 d . . . . .
H00U H 0.220994 0.037689 0.355518 0.078 Uiso 1 1 calc R U . . .
C00V C 0.31403(14) 0.23794(17) 0.82814(12) 0.0709(4) Uani 1 1 d . . . . .
H00V H 0.291244 0.204014 0.867790 0.085 Uiso 1 1 calc R U . . .
C00W C 0.44361(13) 0.2793(2) 0.78841(14) 0.0835(6) Uani 1 1 d . . . . .
H00W H 0.510102 0.270073 0.803653 0.100 Uiso 1 1 calc R U . . .
C00X C 0.41131(16) 0.2283(2) 0.85004(14) 0.0888(6) Uani 1 1 d . . . . .
H00X H 0.455862 0.188633 0.904980 0.107 Uiso 1 1 calc R U . . .
C00Y C 0.13789(17) 1.0681(2) 0.54837(19) 0.0966(7) Uani 1 1 d . . . . .
H00A H 0.138736 1.043288 0.605759 0.145 Uiso 1 1 calc R U . . .
H00B H 0.070625 1.078061 0.501104 0.145 Uiso 1 1 calc R U . . .
H00C H 0.172447 1.148211 0.556877 0.145 Uiso 1 1 calc R U . . .
H002 H 0.3329(13) 0.4811(15) 0.5879(11) 0.053(4) 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
O001 C009 1.2194(15) . ?
N002 C005 1.4143(13) . ?
N002 C009 1.3574(15) . ?
N002 H002 0.860(17) . ?
O003 C00J 1.2199(14) . ?
N004 C007 1.3566(17) . ?
N004 C00W 1.323(2) . ?
C005 C007 1.4308(17) . ?
C005 C00D 1.3657(16) . ?
C006 C00A 1.4074(15) . ?
C006 C00B 1.4928(17) . ?
C006 C00C 1.3940(16) . ?
C007 C00H 1.4233(16) . ?
C008 C00C 1.4110(17) . ?
C008 C00F 1.4913(16) . ?
C008 C00K 1.4033(15) . ?
C009 C00C 1.5140(14) . ?
C00A C00E 1.3774(18) . ?
C00A C00J 1.4906(17) . ?
C00B C00G 1.4050(17) . ?
C00B C00N 1.3883(18) . ?
C00D H00D 0.9300 . ?
C00D C00P 1.4165(17) . ?
C00E H00E 0.9300 . ?
C00E C00K 1.3922(17) . ?
C00F C00I 1.3938(18) . ?
C00F C00L 1.3939(18) . ?
C00G C00J 1.4897(19) . ?
C00G C00O 1.3886(19) . ?
C00H C00M 1.415(2) . ?
C00H C00V 1.413(2) . ?
C00I H00I 0.9300 . ?
C00I C00Q 1.390(2) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00R 1.3893(18) . ?
C00M H00M 0.9300 . ?
C00M C00P 1.356(2) . ?
C00N H00N 0.9300 . ?
C00N C00U 1.395(2) . ?
C00O H00O 0.9300 . ?
C00O C00T 1.390(2) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.382(2) . ?
C00R H00R 0.9300 . ?
C00R C00S 1.393(2) . ?
C00S C00Y 1.506(2) . ?
C00T H00T 0.9300 . ?
C00T C00U 1.383(2) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C00X 1.359(3) . ?
C00W H00W 0.9300 . ?
C00W C00X 1.406(3) . ?
C00X H00X 0.9300 . ?
C00Y H00A 0.9600 . ?
C00Y H00B 0.9600 . ?
C00Y H00C 0.9600 . ?

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
C005 N002 H002 112.5(10) . . ?
C009 N002 C005 127.19(10) . . ?
C009 N002 H002 120.0(10) . . ?
C00W N004 C007 117.18(13) . . ?
N002 C005 C007 115.91(10) . . ?
C00D C005 N002 124.20(11) . . ?
C00D C005 C007 119.87(10) . . ?
C00A C006 C00B 108.31(10) . . ?
C00C C006 C00A 119.70(11) . . ?
C00C C006 C00B 131.99(10) . . ?
N004 C007 C005 117.87(10) . . ?
N004 C007 C00H 123.15(12) . . ?
C00H C007 C005 118.96(11) . . ?
C00C C008 C00F 121.91(10) . . ?
C00K C008 C00C 119.27(11) . . ?
C00K C008 C00F 118.79(11) . . ?
O001 C009 N002 124.73(10) . . ?
O001 C009 C00C 122.70(10) . . ?
N002 C009 C00C 112.52(9) . . ?
C006 C00A C00J 108.86(10) . . ?
C00E C00A C006 121.87(11) . . ?
C00E C00A C00J 129.27(10) . . ?
C00G C00B C006 108.15(10) . . ?
C00N C00B C006 132.52(12) . . ?
C00N C00B C00G 119.30(12) . . ?
C006 C00C C008 119.20(10) . . ?
C006 C00C C009 119.24(10) . . ?
C008 C00C C009 121.52(10) . . ?
C005 C00D H00D 119.9 . . ?
C005 C00D C00P 120.21(12) . . ?
C00P C00D H00D 119.9 . . ?
C00A C00E H00E 120.9 . . ?
C00A C00E C00K 118.17(11) . . ?
C00K C00E H00E 120.9 . . ?
C00I C00F C008 120.90(11) . . ?
C00I C00F C00L 117.80(11) . . ?
C00L C00F C008 121.25(11) . . ?
C00B C00G C00J 109.09(11) . . ?
C00O C00G C00B 121.95(13) . . ?
C00O C00G C00J 128.96(12) . . ?
C00M C00H C007 119.54(12) . . ?
C00V C00H C007 116.91(13) . . ?
C00V C00H C00M 123.55(12) . . ?
C00F C00I H00I 119.5 . . ?
C00Q C00I C00F 120.93(13) . . ?
C00Q C00I H00I 119.5 . . ?
O003 C00J C00A 127.25(12) . . ?
O003 C00J C00G 127.21(12) . . ?
C00G C00J C00A 105.51(10) . . ?
C008 C00K H00K 119.1 . . ?
C00E C00K C008 121.71(12) . . ?
C00E C00K H00K 119.1 . . ?
C00F C00L H00L 119.5 . . ?
C00R C00L C00F 121.01(12) . . ?
C00R C00L H00L 119.5 . . ?
C00H C00M H00M 120.1 . . ?
C00P C00M C00H 119.80(11) . . ?
C00P C00M H00M 120.1 . . ?
C00B C00N H00N 120.7 . . ?
C00B C00N C00U 118.67(14) . . ?
C00U C00N H00N 120.7 . . ?
C00G C00O H00O 121.0 . . ?
C00G C00O C00T 117.97(14) . . ?
C00T C00O H00O 121.0 . . ?
C00D C00P H00P 119.2 . . ?
C00M C00P C00D 121.60(12) . . ?
C00M C00P H00P 119.2 . . ?
C00I C00Q H00Q 119.4 . . ?
C00S C00Q C00I 121.17(13) . . ?
C00S C00Q H00Q 119.4 . . ?
C00L C00R H00R 119.6 . . ?
C00L C00R C00S 120.85(13) . . ?
C00S C00R H00R 119.6 . . ?
C00Q C00S C00R 118.21(13) . . ?
C00Q C00S C00Y 120.94(15) . . ?
C00R C00S C00Y 120.85(16) . . ?
C00O C00T H00T 119.7 . . ?
C00U C00T C00O 120.58(14) . . ?
C00U C00T H00T 119.7 . . ?
C00N C00U H00U 119.2 . . ?
C00T C00U C00N 121.52(14) . . ?
C00T C00U H00U 119.2 . . ?
C00H C00V H00V 120.2 . . ?
C00X C00V C00H 119.64(14) . . ?
C00X C00V H00V 120.2 . . ?
N004 C00W H00W 118.0 . . ?
N004 C00W C00X 124.07(16) . . ?
C00X C00W H00W 118.0 . . ?
C00V C00X C00W 119.01(16) . . ?
C00V C00X H00X 120.5 . . ?
C00W C00X H00X 120.5 . . ?
C00S C00Y H00A 109.5 . . ?
C00S C00Y H00B 109.5 . . ?
C00S C00Y H00C 109.5 . . ?
H00A C00Y H00B 109.5 . . ?
H00A C00Y H00C 109.5 . . ?
H00B C00Y H00C 109.5 . . ?

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
O001 C009 C00C C006 -81.83(16) . . . . ?
O001 C009 C00C C008 100.55(15) . . . . ?
N002 C005 C007 N004 -4.13(18) . . . . ?
N002 C005 C007 C00H 177.04(11) . . . . ?
N002 C005 C00D C00P -177.67(12) . . . . ?
N002 C009 C00C C006 95.69(13) . . . . ?
N002 C009 C00C C008 -81.93(14) . . . . ?
N004 C007 C00H C00M -177.38(14) . . . . ?
N004 C007 C00H C00V 1.9(2) . . . . ?
N004 C00W C00X C00V 1.5(4) . . . . ?
C005 N002 C009 O001 2.8(2) . . . . ?
C005 N002 C009 C00C -174.69(11) . . . . ?
C005 C007 C00H C00M 1.39(19) . . . . ?
C005 C007 C00H C00V -179.31(13) . . . . ?
C005 C00D C00P C00M 0.2(2) . . . . ?
C006 C00A C00E C00K -1.46(19) . . . . ?
C006 C00A C00J O003 -175.23(13) . . . . ?
C006 C00A C00J C00G 2.71(13) . . . . ?
C006 C00B C00G C00J 2.34(13) . . . . ?
C006 C00B C00G C00O -177.92(11) . . . . ?
C006 C00B C00N C00U 177.81(13) . . . . ?
C007 N004 C00W C00X -0.6(3) . . . . ?
C007 C005 C00D C00P 0.7(2) . . . . ?
C007 C00H C00M C00P -0.6(2) . . . . ?
C007 C00H C00V C00X -1.0(3) . . . . ?
C008 C00F C00I C00Q 178.54(13) . . . . ?
C008 C00F C00L C00R -177.60(13) . . . . ?
C009 N002 C005 C007 153.26(12) . . . . ?
C009 N002 C005 C00D -28.3(2) . . . . ?
C00A C006 C00B C00G -0.62(13) . . . . ?
C00A C006 C00B C00N -178.68(13) . . . . ?
C00A C006 C00C C008 2.68(16) . . . . ?
C00A C006 C00C C009 -175.00(10) . . . . ?
C00A C00E C00K C008 1.1(2) . . . . ?
C00B C006 C00A C00E 178.46(11) . . . . ?
C00B C006 C00A C00J -1.36(13) . . . . ?
C00B C006 C00C C008 -175.94(11) . . . . ?
C00B C006 C00C C009 6.38(18) . . . . ?
C00B C00G C00J O003 174.83(13) . . . . ?
C00B C00G C00J C00A -3.10(13) . . . . ?
C00B C00G C00O C00T -0.41(19) . . . . ?
C00B C00N C00U C00T -0.3(2) . . . . ?
C00C C006 C00A C00E -0.45(18) . . . . ?
C00C C006 C00A C00J 179.72(10) . . . . ?
C00C C006 C00B C00G 178.12(12) . . . . ?
C00C C006 C00B C00N 0.1(2) . . . . ?
C00C C008 C00F C00I 133.40(13) . . . . ?
C00C C008 C00F C00L -49.42(17) . . . . ?
C00C C008 C00K C00E 1.07(19) . . . . ?
C00D C005 C007 N004 177.36(13) . . . . ?
C00D C005 C007 C00H -1.48(19) . . . . ?
C00E C00A C00J O003 5.0(2) . . . . ?
C00E C00A C00J C00G -177.10(13) . . . . ?
C00F C008 C00C C006 175.25(10) . . . . ?
C00F C008 C00C C009 -7.13(17) . . . . ?
C00F C008 C00K C00E -177.21(12) . . . . ?
C00F C00I C00Q C00S -0.6(2) . . . . ?
C00F C00L C00R C00S -1.2(2) . . . . ?
C00G C00B C00N C00U -0.1(2) . . . . ?
C00G C00O C00T C00U 0.0(2) . . . . ?
C00H C00M C00P C00D -0.2(2) . . . . ?
C00H C00V C00X C00W -0.6(3) . . . . ?
C00I C00F C00L C00R -0.3(2) . . . . ?
C00I C00Q C00S C00R -0.9(3) . . . . ?
C00I C00Q C00S C00Y 178.82(18) . . . . ?
C00J C00A C00E C00K 178.32(12) . . . . ?
C00J C00G C00O C00T 179.28(13) . . . . ?
C00K C008 C00C C006 -2.97(17) . . . . ?
C00K C008 C00C C009 174.66(11) . . . . ?
C00K C008 C00F C00I -48.37(17) . . . . ?
C00K C008 C00F C00L 128.80(13) . . . . ?
C00L C00F C00I C00Q 1.3(2) . . . . ?
C00L C00R C00S C00Q 1.8(2) . . . . ?
C00L C00R C00S C00Y -177.90(18) . . . . ?
C00M C00H C00V C00X 178.31(18) . . . . ?
C00N C00B C00G C00J -179.29(11) . . . . ?
C00N C00B C00G C00O 0.45(19) . . . . ?
C00O C00G C00J O003 -4.9(2) . . . . ?
C00O C00G C00J C00A 177.18(13) . . . . ?
C00O C00T C00U C00N 0.4(2) . . . . ?
C00V C00H C00M C00P -179.80(15) . . . . ?
C00W N004 C007 C005 -179.91(16) . . . . ?
C00W N004 C007 C00H -1.1(2) . . . . ?

_olex2_submission_original_sample_id SB_537
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.308
_oxdiff_exptl_absorpt_empirical_full_min 0.775
####################################################################### 
# 
# 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_sb426
_database_code_depnum_ccdc_archive 'CCDC 2416201'
loop_
_audit_author_name
_audit_author_address
'Srinivasarao Arulananda Babu'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2025-01-10 deposited with the CCDC.	2025-09-30 downloaded from the CCDC.
;
_audit_creation_date             2023-05-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        C31H23ClN2O
_chemical_formula_moiety         'C31 H23 Cl N2 O'
_chemical_formula_sum            'C31 H23 Cl N2 O'
_chemical_formula_weight         474.96
_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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6750(6)
_cell_length_b                   10.6988(7)
_cell_length_c                   12.6825(8)
_cell_angle_alpha                83.843(5)
_cell_angle_beta                 69.351(6)
_cell_angle_gamma                76.847(5)
_cell_volume                     1195.69(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2387
_cell_measurement_temperature    293
_cell_measurement_theta_max      21.1910
_cell_measurement_theta_min      2.6000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.1170
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26590
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.780
_diffrn_reflns_theta_min         2.564
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 119.00   0.50    5.00    --   29.89  54.00-150.00  376
  2  ω    -69.00 119.00   0.50    5.00    --   29.89  54.00  60.00  376
  3  ω    -69.00 119.00   0.50    5.00    --   29.89  54.00  60.00  376
  4  ω    -69.00 119.00   0.50    5.00    --   29.89  54.00 -30.00  376
  5  ω    -69.00  56.00   0.50    5.00    --   29.89  54.00 120.00  250
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0650108000
_diffrn_orient_matrix_UB_12      -0.0257597000
_diffrn_orient_matrix_UB_13      0.0151127000
_diffrn_orient_matrix_UB_21      -0.0349394000
_diffrn_orient_matrix_UB_22      0.0319991000
_diffrn_orient_matrix_UB_23      0.0518752000
_diffrn_orient_matrix_UB_31      -0.0309408000
_diffrn_orient_matrix_UB_32      -0.0543311000
_diffrn_orient_matrix_UB_33      0.0256091000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3083
_reflns_number_total             8344
_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       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         8344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2241
_refine_ls_R_factor_gt           0.0907
_refine_ls_restrained_S_all      0.993
_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)+(0.1520P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2233
_refine_ls_wR_factor_ref         0.3301
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00D(H00D), C00J(H00J), C00K(H00K), C00M(H00M),
 C00O(H00O), C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z)
2.b Idealised Me refined as rotating group:
 C00Q(H00A,H00E,H00F), C00U(H00G,H00H,H00I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Cl00 Cl 0.33368(11) 0.33738(9) 0.01597(7) 0.0679(3) Uani 1 1 d . . . . .
O002 O 0.2865(3) 0.8180(2) 0.1237(2) 0.0658(7) Uani 1 1 d . . . . .
N003 N 0.3953(3) 0.7767(3) 0.2590(2) 0.0534(7) Uani 1 1 d . . . . .
N004 N 0.5259(3) 0.7896(2) 0.4087(2) 0.0534(7) Uani 1 1 d . . . . .
C005 C 0.1769(3) 0.6288(3) 0.4365(2) 0.0455(7) Uani 1 1 d . . . . .
C006 C 0.5443(4) 0.8793(3) 0.3228(3) 0.0481(7) Uani 1 1 d . . . . .
C007 C 0.2229(3) 0.5597(3) 0.3294(2) 0.0454(7) Uani 1 1 d . . . . .
C008 C 0.1695(3) 0.6255(3) 0.6292(2) 0.0455(7) Uani 1 1 d . . . . .
C009 C 0.0799(3) 0.7496(3) 0.6412(2) 0.0448(7) Uani 1 1 d . . . . .
C00A C 0.2792(3) 0.6165(3) 0.2217(2) 0.0439(7) Uani 1 1 d . . . . .
C00B C 0.2185(3) 0.5672(3) 0.5264(2) 0.0456(7) Uani 1 1 d . . . . .
H00B H 0.280063 0.485747 0.517309 0.055 Uiso 1 1 calc R U . . .
C00C C 0.0857(4) 0.7520(3) 0.4515(3) 0.0486(7) Uani 1 1 d . . . . .
H00C H 0.056781 0.793954 0.392164 0.058 Uiso 1 1 calc R U . . .
C00D C 0.3109(3) 0.5477(3) 0.1262(3) 0.0479(7) Uani 1 1 d . . . . .
H00D H 0.343349 0.586934 0.055215 0.057 Uiso 1 1 calc R U . . .
C00E C 0.0402(3) 0.7853(3) 0.7595(3) 0.0455(7) Uani 1 1 d . . . . .
C00F C 0.3174(4) 0.7477(3) 0.1982(3) 0.0479(7) Uani 1 1 d . . . . .
C00G C 0.1981(4) 0.5728(3) 0.7372(2) 0.0485(7) Uani 1 1 d . . . . .
C00H C 0.4701(4) 0.8792(3) 0.2436(3) 0.0491(7) Uani 1 1 d . . . . .
C00I C 0.1064(4) 0.6837(3) 0.8151(2) 0.0493(7) Uani 1 1 d . . . . .
C00J C 0.2080(4) 0.4317(3) 0.3355(3) 0.0512(8) Uani 1 1 d . . . . .
H00J H 0.171616 0.392314 0.405952 0.061 Uiso 1 1 calc R U . . .
C00K C 0.0380(3) 0.8122(3) 0.5528(3) 0.0472(7) Uani 1 1 d . . . . .
H00K H -0.022029 0.894315 0.561432 0.057 Uiso 1 1 calc R U . . .
C00L C 0.2947(4) 0.4218(3) 0.1354(3) 0.0495(7) Uani 1 1 d . . . . .
C00M C 0.2453(4) 0.3625(3) 0.2407(3) 0.0509(8) Uani 1 1 d . . . . .
H00M H 0.237486 0.276740 0.247121 0.061 Uiso 1 1 calc R U . . .
C00N C 0.6312(4) 0.9740(3) 0.3101(3) 0.0534(8) Uani 1 1 d . . . . .
C00O C -0.0486(4) 0.8958(3) 0.8155(3) 0.0558(8) Uani 1 1 d . . . . .
H00O H -0.094141 0.962941 0.778166 0.067 Uiso 1 1 calc R U . . .
C00P C 0.0854(4) 0.6918(3) 0.9284(3) 0.0574(8) Uani 1 1 d . . . . .
H00P H 0.128993 0.624093 0.966525 0.069 Uiso 1 1 calc R U . . .
C00Q C 0.1401(4) 0.4487(3) 0.7782(3) 0.0585(9) Uani 1 1 d . . . . .
H00A H 0.035664 0.462986 0.785218 0.088 Uiso 1 1 calc R U . . .
H00E H 0.150685 0.422322 0.850240 0.088 Uiso 1 1 calc R U . . .
H00F H 0.197488 0.382712 0.724992 0.088 Uiso 1 1 calc R U . . .
C00R C 0.4781(4) 0.9721(3) 0.1595(3) 0.0574(8) Uani 1 1 d . . . . .
H00R H 0.425957 0.974144 0.109976 0.069 Uiso 1 1 calc R U . . .
C00S C 0.5910(4) 0.7941(3) 0.4825(3) 0.0598(9) Uani 1 1 d . . . . .
H00S H 0.576518 0.734848 0.542612 0.072 Uiso 1 1 calc R U . . .
C00T C 0.6403(5) 1.0657(3) 0.2203(3) 0.0659(10) Uani 1 1 d . . . . .
H00T H 0.698089 1.127317 0.210635 0.079 Uiso 1 1 calc R U . . .
C00U C 0.3649(4) 0.5520(4) 0.7221(3) 0.0634(9) Uani 1 1 d . . . . .
H00G H 0.421593 0.487973 0.666926 0.095 Uiso 1 1 calc R U . . .
H00H H 0.379308 0.523838 0.792672 0.095 Uiso 1 1 calc R U . . .
H00I H 0.398990 0.631165 0.697275 0.095 Uiso 1 1 calc R U . . .
C00V C 0.7014(4) 0.9713(4) 0.3907(3) 0.0660(10) Uani 1 1 d . . . . .
H00V H 0.761419 1.030103 0.384968 0.079 Uiso 1 1 calc R U . . .
C00W C -0.0679(4) 0.9038(4) 0.9277(3) 0.0640(9) Uani 1 1 d . . . . .
H00W H -0.125879 0.977815 0.965824 0.077 Uiso 1 1 calc R U . . .
C00X C 0.6812(4) 0.8822(4) 0.4772(3) 0.0667(10) Uani 1 1 d . . . . .
H00X H 0.726061 0.879799 0.531456 0.080 Uiso 1 1 calc R U . . .
C00Y C -0.0031(5) 0.8045(4) 0.9844(3) 0.0690(10) Uani 1 1 d . . . . .
H00Y H -0.017968 0.811886 1.060165 0.083 Uiso 1 1 calc R U . . .
C00Z C 0.5658(5) 1.0645(3) 0.1485(3) 0.0675(10) Uani 1 1 d . . . . .
H00Z H 0.572489 1.126154 0.090284 0.081 Uiso 1 1 calc R U . . .
H003 H 0.396(4) 0.728(3) 0.318(3) 0.059(10) 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
Cl00 C00L 1.729(3) . ?
O002 C00F 1.222(4) . ?
N003 C00F 1.351(4) . ?
N003 C00H 1.407(4) . ?
N003 H003 0.86(3) . ?
N004 C006 1.362(4) . ?
N004 C00S 1.310(4) . ?
C005 C007 1.493(4) . ?
C005 C00B 1.392(4) . ?
C005 C00C 1.399(4) . ?
C006 C00H 1.426(4) . ?
C006 C00N 1.421(4) . ?
C007 C00A 1.406(4) . ?
C007 C00J 1.401(4) . ?
C008 C009 1.401(4) . ?
C008 C00B 1.385(4) . ?
C008 C00G 1.517(4) . ?
C009 C00E 1.480(4) . ?
C009 C00K 1.381(4) . ?
C00A C00D 1.390(4) . ?
C00A C00F 1.505(4) . ?
C00B H00B 0.9300 . ?
C00C H00C 0.9300 . ?
C00C C00K 1.379(4) . ?
C00D H00D 0.9300 . ?
C00D C00L 1.378(4) . ?
C00E C00I 1.388(4) . ?
C00E C00O 1.389(4) . ?
C00G C00I 1.524(4) . ?
C00G C00Q 1.528(4) . ?
C00G C00U 1.522(5) . ?
C00H C00R 1.372(4) . ?
C00I C00P 1.389(4) . ?
C00J H00J 0.9300 . ?
C00J C00M 1.373(4) . ?
C00K H00K 0.9300 . ?
C00L C00M 1.386(4) . ?
C00M H00M 0.9300 . ?
C00N C00T 1.413(5) . ?
C00N C00V 1.407(5) . ?
C00O H00O 0.9300 . ?
C00O C00W 1.377(5) . ?
C00P H00P 0.9300 . ?
C00P C00Y 1.406(5) . ?
C00Q H00A 0.9600 . ?
C00Q H00E 0.9600 . ?
C00Q H00F 0.9600 . ?
C00R H00R 0.9300 . ?
C00R C00Z 1.409(5) . ?
C00S H00S 0.9300 . ?
C00S C00X 1.405(5) . ?
C00T H00T 0.9300 . ?
C00T C00Z 1.349(5) . ?
C00U H00G 0.9600 . ?
C00U H00H 0.9600 . ?
C00U H00I 0.9600 . ?
C00V H00V 0.9300 . ?
C00V C00X 1.364(5) . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.374(5) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 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
C00F N003 C00H 129.3(3) . . ?
C00F N003 H003 116(2) . . ?
C00H N003 H003 115(2) . . ?
C00S N004 C006 117.2(3) . . ?
C00B C005 C007 119.6(3) . . ?
C00B C005 C00C 118.6(3) . . ?
C00C C005 C007 121.7(3) . . ?
N004 C006 C00H 118.2(3) . . ?
N004 C006 C00N 123.0(3) . . ?
C00N C006 C00H 118.8(3) . . ?
C00A C007 C005 123.7(3) . . ?
C00J C007 C005 118.6(3) . . ?
C00J C007 C00A 117.7(3) . . ?
C009 C008 C00G 112.2(3) . . ?
C00B C008 C009 119.1(3) . . ?
C00B C008 C00G 128.7(3) . . ?
C008 C009 C00E 107.3(3) . . ?
C00K C009 C008 120.7(3) . . ?
C00K C009 C00E 131.9(3) . . ?
C007 C00A C00F 125.4(3) . . ?
C00D C00A C007 119.9(3) . . ?
C00D C00A C00F 114.6(3) . . ?
C005 C00B H00B 119.5 . . ?
C008 C00B C005 121.0(3) . . ?
C008 C00B H00B 119.5 . . ?
C005 C00C H00C 119.4 . . ?
C00K C00C C005 121.1(3) . . ?
C00K C00C H00C 119.4 . . ?
C00A C00D H00D 119.6 . . ?
C00L C00D C00A 120.7(3) . . ?
C00L C00D H00D 119.6 . . ?
C00I C00E C009 108.3(3) . . ?
C00I C00E C00O 121.1(3) . . ?
C00O C00E C009 130.6(3) . . ?
O002 C00F N003 123.6(3) . . ?
O002 C00F C00A 120.6(3) . . ?
N003 C00F C00A 115.6(3) . . ?
C008 C00G C00I 100.2(2) . . ?
C008 C00G C00Q 111.4(3) . . ?
C008 C00G C00U 111.0(3) . . ?
C00I C00G C00Q 112.2(3) . . ?
C00U C00G C00I 111.0(3) . . ?
C00U C00G C00Q 110.7(3) . . ?
N003 C00H C006 114.4(3) . . ?
C00R C00H N003 125.3(3) . . ?
C00R C00H C006 120.3(3) . . ?
C00E C00I C00G 112.0(3) . . ?
C00E C00I C00P 120.1(3) . . ?
C00P C00I C00G 127.9(3) . . ?
C007 C00J H00J 119.0 . . ?
C00M C00J C007 122.1(3) . . ?
C00M C00J H00J 119.0 . . ?
C009 C00K H00K 120.2 . . ?
C00C C00K C009 119.5(3) . . ?
C00C C00K H00K 120.2 . . ?
C00D C00L Cl00 120.3(2) . . ?
C00D C00L C00M 120.2(3) . . ?
C00M C00L Cl00 119.5(2) . . ?
C00J C00M C00L 119.3(3) . . ?
C00J C00M H00M 120.4 . . ?
C00L C00M H00M 120.4 . . ?
C00T C00N C006 119.0(3) . . ?
C00V C00N C006 116.9(3) . . ?
C00V C00N C00T 124.0(3) . . ?
C00E C00O H00O 120.7 . . ?
C00W C00O C00E 118.6(3) . . ?
C00W C00O H00O 120.7 . . ?
C00I C00P H00P 120.7 . . ?
C00I C00P C00Y 118.6(3) . . ?
C00Y C00P H00P 120.7 . . ?
C00G C00Q H00A 109.5 . . ?
C00G C00Q H00E 109.5 . . ?
C00G C00Q H00F 109.5 . . ?
H00A C00Q H00E 109.5 . . ?
H00A C00Q H00F 109.5 . . ?
H00E C00Q H00F 109.5 . . ?
C00H C00R H00R 120.2 . . ?
C00H C00R C00Z 119.7(3) . . ?
C00Z C00R H00R 120.2 . . ?
N004 C00S H00S 117.7 . . ?
N004 C00S C00X 124.6(3) . . ?
C00X C00S H00S 117.7 . . ?
C00N C00T H00T 119.7 . . ?
C00Z C00T C00N 120.6(3) . . ?
C00Z C00T H00T 119.7 . . ?
C00G C00U H00G 109.5 . . ?
C00G C00U H00H 109.5 . . ?
C00G C00U H00I 109.5 . . ?
H00G C00U H00H 109.5 . . ?
H00G C00U H00I 109.5 . . ?
H00H C00U H00I 109.5 . . ?
C00N C00V H00V 120.1 . . ?
C00X C00V C00N 119.8(3) . . ?
C00X C00V H00V 120.1 . . ?
C00O C00W H00W 119.3 . . ?
C00Y C00W C00O 121.3(3) . . ?
C00Y C00W H00W 119.3 . . ?
C00S C00X H00X 120.8 . . ?
C00V C00X C00S 118.5(3) . . ?
C00V C00X H00X 120.8 . . ?
C00P C00Y H00Y 119.8 . . ?
C00W C00Y C00P 120.4(3) . . ?
C00W C00Y H00Y 119.8 . . ?
C00R C00Z H00Z 119.2 . . ?
C00T C00Z C00R 121.6(3) . . ?
C00T C00Z H00Z 119.2 . . ?

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
Cl00 C00L C00M C00J -177.1(2) . . . . ?
N003 C00H C00R C00Z -175.5(3) . . . . ?
N004 C006 C00H N003 -5.2(4) . . . . ?
N004 C006 C00H C00R 176.2(3) . . . . ?
N004 C006 C00N C00T -178.1(3) . . . . ?
N004 C006 C00N C00V 0.8(5) . . . . ?
N004 C00S C00X C00V 1.2(6) . . . . ?
C005 C007 C00A C00D -176.1(3) . . . . ?
C005 C007 C00A C00F 7.1(5) . . . . ?
C005 C007 C00J C00M 178.8(3) . . . . ?
C005 C00C C00K C009 -0.5(5) . . . . ?
C006 N004 C00S C00X -1.9(5) . . . . ?
C006 C00H C00R C00Z 2.9(5) . . . . ?
C006 C00N C00T C00Z 0.9(6) . . . . ?
C006 C00N C00V C00X -1.5(5) . . . . ?
C007 C005 C00B C008 -175.9(3) . . . . ?
C007 C005 C00C C00K 176.8(3) . . . . ?
C007 C00A C00D C00L -3.2(5) . . . . ?
C007 C00A C00F O002 -139.7(3) . . . . ?
C007 C00A C00F N003 44.5(4) . . . . ?
C007 C00J C00M C00L -2.2(5) . . . . ?
C008 C009 C00E C00I 0.3(3) . . . . ?
C008 C009 C00E C00O -178.4(3) . . . . ?
C008 C009 C00K C00C -0.4(5) . . . . ?
C008 C00G C00I C00E -1.8(3) . . . . ?
C008 C00G C00I C00P 178.6(3) . . . . ?
C009 C008 C00B C005 -1.6(5) . . . . ?
C009 C008 C00G C00I 1.9(3) . . . . ?
C009 C008 C00G C00Q 120.8(3) . . . . ?
C009 C008 C00G C00U -115.3(3) . . . . ?
C009 C00E C00I C00G 1.0(3) . . . . ?
C009 C00E C00I C00P -179.3(3) . . . . ?
C009 C00E C00O C00W 179.6(3) . . . . ?
C00A C007 C00J C00M -0.5(5) . . . . ?
C00A C00D C00L Cl00 179.7(2) . . . . ?
C00A C00D C00L C00M 0.5(5) . . . . ?
C00B C005 C007 C00A -136.7(3) . . . . ?
C00B C005 C007 C00J 44.0(4) . . . . ?
C00B C005 C00C C00K 0.3(4) . . . . ?
C00B C008 C009 C00E 178.0(3) . . . . ?
C00B C008 C009 C00K 1.4(5) . . . . ?
C00B C008 C00G C00I -177.5(3) . . . . ?
C00B C008 C00G C00Q -58.6(4) . . . . ?
C00B C008 C00G C00U 65.3(4) . . . . ?
C00C C005 C007 C00A 46.8(4) . . . . ?
C00C C005 C007 C00J -132.5(3) . . . . ?
C00C C005 C00B C008 0.8(4) . . . . ?
C00D C00A C00F O002 43.4(4) . . . . ?
C00D C00A C00F N003 -132.4(3) . . . . ?
C00D C00L C00M C00J 2.1(5) . . . . ?
C00E C009 C00K C00C -176.0(3) . . . . ?
C00E C00I C00P C00Y -0.2(5) . . . . ?
C00E C00O C00W C00Y -1.0(5) . . . . ?
C00F N003 C00H C006 -178.8(3) . . . . ?
C00F N003 C00H C00R -0.3(6) . . . . ?
C00F C00A C00D C00L 173.9(3) . . . . ?
C00G C008 C009 C00E -1.5(3) . . . . ?
C00G C008 C009 C00K -178.1(3) . . . . ?
C00G C008 C00B C005 177.8(3) . . . . ?
C00G C00I C00P C00Y 179.4(3) . . . . ?
C00H N003 C00F O002 -8.2(6) . . . . ?
C00H N003 C00F C00A 167.5(3) . . . . ?
C00H C006 C00N C00T 0.6(5) . . . . ?
C00H C006 C00N C00V 179.5(3) . . . . ?
C00H C00R C00Z C00T -1.4(6) . . . . ?
C00I C00E C00O C00W 1.1(5) . . . . ?
C00I C00P C00Y C00W 0.4(5) . . . . ?
C00J C007 C00A C00D 3.1(4) . . . . ?
C00J C007 C00A C00F -173.7(3) . . . . ?
C00K C009 C00E C00I 176.4(3) . . . . ?
C00K C009 C00E C00O -2.3(6) . . . . ?
C00N C006 C00H N003 176.0(3) . . . . ?
C00N C006 C00H C00R -2.5(5) . . . . ?
C00N C00T C00Z C00R -0.6(6) . . . . ?
C00N C00V C00X C00S 0.6(6) . . . . ?
C00O C00E C00I C00G 179.8(3) . . . . ?
C00O C00E C00I C00P -0.5(5) . . . . ?
C00O C00W C00Y C00P 0.2(6) . . . . ?
C00Q C00G C00I C00E -120.1(3) . . . . ?
C00Q C00G C00I C00P 60.3(4) . . . . ?
C00S N004 C006 C00H -177.9(3) . . . . ?
C00S N004 C006 C00N 0.8(5) . . . . ?
C00T C00N C00V C00X 177.3(4) . . . . ?
C00U C00G C00I C00E 115.5(3) . . . . ?
C00U C00G C00I C00P -64.1(4) . . . . ?
C00V C00N C00T C00Z -177.9(4) . . . . ?

_olex2_submission_original_sample_id 'sb 426'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.749
_oxdiff_exptl_absorpt_empirical_full_min 0.849
