# Supplementary Information (SI) for ChemComm.
# 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. 
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#######################################################################

data_mo_jd280325_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2451292'
loop_
_audit_author_name
_audit_author_address
'Jyotirmayee Dash'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2025-05-14 deposited with the CCDC.	2025-10-01 downloaded from the CCDC.
;
_audit_creation_date             2025-05-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H19 N O2'
_chemical_formula_sum            'C21 H19 N O2'
_chemical_formula_weight         317.37
_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      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                   7.208(3)
_cell_length_b                   9.749(4)
_cell_length_c                   12.523(5)
_cell_angle_alpha                73.203(14)
_cell_angle_beta                 76.884(16)
_cell_angle_gamma                78.341(12)
_cell_volume                     811.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4340
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      31.96
_cell_measurement_theta_min      2.94
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6271
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0929 before and 0.0595 after correction.
The Ratio of minimum to maximum transmission is 0.8403.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             336
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'SLOW EVAPORATION FROM DCM'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12951
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.034
_diffrn_reflns_theta_min         2.206
_diffrn_ambient_temperature      150.01
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_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                3642
_reflns_number_total             5345
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         5345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.069
_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)+(0.0550P)²+0.3132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1627
_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:
 C008(H008), C009(H009), C00F(H00F), C00G(H00G), C00H(H00H), C00J(H00J),
 C00M(H00M)
2.b Idealised Me refined as rotating group:
 C00E(H00A,H00B,H00C), C00K(H00D,H00E,H00I), C00N(H00K,H00L,H00N), C00O(H00O,
 H00P,H00Q)
;
_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 0.68076(15) 0.76099(10) 0.65528(8) 0.0253(2) Uani 1 1 d . . . . .
O002 O 0.74104(19) 1.21421(12) 0.48566(10) 0.0383(3) Uani 1 1 d . . . . .
N003 N 0.75768(17) 0.97644(13) 0.49502(10) 0.0245(3) Uani 1 1 d . . . . .
C004 C 0.6497(2) 0.50817(15) 0.75948(12) 0.0240(3) Uani 1 1 d . . . . .
C005 C 0.7093(2) 0.61329(15) 0.65211(12) 0.0240(3) Uani 1 1 d . . . . .
C006 C 0.8407(2) 0.97898(16) 0.37933(12) 0.0238(3) Uani 1 1 d . . . . .
C007 C 0.7481(2) 0.83034(15) 0.54708(12) 0.0238(3) Uani 1 1 d . . . . .
C008 C 0.7892(2) 0.59954(16) 0.54582(12) 0.0253(3) Uani 1 1 d . . . . .
H008 H 0.821212 0.512284 0.521962 0.030 Uiso 1 1 calc R U . . .
C009 C 0.4615(2) 0.31779(16) 0.86570(13) 0.0278(3) Uani 1 1 d . . . . .
H009 H 0.365617 0.261164 0.870461 0.033 Uiso 1 1 calc R U . . .
C00A C 0.8160(2) 0.74247(15) 0.47639(12) 0.0245(3) Uani 1 1 d . . . . .
C00B C 0.5067(2) 0.42499(15) 0.76634(12) 0.0250(3) Uani 1 1 d . . . . .
C00C C 0.8805(2) 0.83514(16) 0.36629(12) 0.0242(3) Uani 1 1 d . . . . .
C00D C 0.5526(2) 0.29128(16) 0.95808(12) 0.0277(3) Uani 1 1 d . . . . .
C00E C 0.4048(2) 0.44723(17) 0.66833(13) 0.0317(3) Uani 1 1 d . . . . .
H00A H 0.366770 0.551102 0.637282 0.047 Uiso 1 1 calc R U . . .
H00B H 0.289980 0.398888 0.694932 0.047 Uiso 1 1 calc R U . . .
H00C H 0.491710 0.406136 0.609204 0.047 Uiso 1 1 calc R U . . .
C00F C 0.9647(2) 0.81157(17) 0.26011(13) 0.0289(3) Uani 1 1 d . . . . .
H00F H 0.995739 0.715945 0.250437 0.035 Uiso 1 1 calc R U . . .
C00G C 0.8761(2) 1.09775(17) 0.28780(13) 0.0286(3) Uani 1 1 d . . . . .
H00G H 0.846194 1.193728 0.296743 0.034 Uiso 1 1 calc R U . . .
C00H C 0.9574(2) 1.07017(18) 0.18247(13) 0.0321(3) Uani 1 1 d . . . . .
H00H H 0.982400 1.149297 0.118522 0.039 Uiso 1 1 calc R U . . .
C00I C 0.7117(2) 1.09481(16) 0.54385(13) 0.0264(3) Uani 1 1 d . . . . .
C00J C 0.6905(2) 0.37690(17) 0.95040(13) 0.0289(3) Uani 1 1 d . . . . .
H00J H 0.750719 0.362029 1.013728 0.035 Uiso 1 1 calc R U . . .
C00K C 0.6287(2) 1.06218(16) 0.66785(13) 0.0288(3) Uani 1 1 d . . . . .
H00D H 0.609278 1.150291 0.694185 0.043 Uiso 1 1 calc R U . . .
H00E H 0.717640 0.987318 0.709710 0.043 Uiso 1 1 calc R U . . .
H00I H 0.504965 1.027559 0.680844 0.043 Uiso 1 1 calc R U . . .
C00L C 0.7426(2) 0.48372(16) 0.85248(13) 0.0268(3) Uani 1 1 d . . . . .
C00M C 1.0030(2) 0.92951(19) 0.16835(13) 0.0321(3) Uani 1 1 d . . . . .
H00M H 1.060479 0.914221 0.095759 0.038 Uiso 1 1 calc R U . . .
C00N C 0.5061(3) 0.17165(18) 1.06332(13) 0.0358(4) Uani 1 1 d . . . . .
H00K H 0.384480 0.141247 1.063480 0.054 Uiso 1 1 calc R U . . .
H00L H 0.494095 0.206958 1.130692 0.054 Uiso 1 1 calc R U . . .
H00N H 0.609564 0.089064 1.064116 0.054 Uiso 1 1 calc R U . . .
C00O C 0.9017(3) 0.56683(19) 0.84609(15) 0.0372(4) Uani 1 1 d . . . . .
H00O H 0.971697 0.591673 0.767871 0.056 Uiso 1 1 calc R U . . .
H00P H 0.990606 0.507035 0.895961 0.056 Uiso 1 1 calc R U . . .
H00Q H 0.846305 0.655792 0.870277 0.056 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 C005 1.4237(18) . ?
O001 C007 1.3540(17) . ?
O002 C00I 1.2124(18) . ?
N003 C006 1.4315(19) . ?
N003 C007 1.3932(19) . ?
N003 C00I 1.406(2) . ?
C004 C005 1.470(2) . ?
C004 C00B 1.409(2) . ?
C004 C00L 1.411(2) . ?
C005 C008 1.358(2) . ?
C006 C00C 1.423(2) . ?
C006 C00G 1.393(2) . ?
C007 C00A 1.352(2) . ?
C008 H008 0.9500 . ?
C008 C00A 1.438(2) . ?
C009 H009 0.9500 . ?
C009 C00B 1.396(2) . ?
C009 C00D 1.393(2) . ?
C00A C00C 1.447(2) . ?
C00B C00E 1.511(2) . ?
C00C C00F 1.394(2) . ?
C00D C00J 1.392(2) . ?
C00D C00N 1.510(2) . ?
C00E H00A 0.9800 . ?
C00E H00B 0.9800 . ?
C00E H00C 0.9800 . ?
C00F H00F 0.9500 . ?
C00F C00M 1.393(2) . ?
C00G H00G 0.9500 . ?
C00G C00H 1.395(2) . ?
C00H H00H 0.9500 . ?
C00H C00M 1.397(2) . ?
C00I C00K 1.497(2) . ?
C00J H00J 0.9500 . ?
C00J C00L 1.393(2) . ?
C00K H00D 0.9800 . ?
C00K H00E 0.9800 . ?
C00K H00I 0.9800 . ?
C00L C00O 1.508(2) . ?
C00M H00M 0.9500 . ?
C00N H00K 0.9800 . ?
C00N H00L 0.9800 . ?
C00N H00N 0.9800 . ?
C00O H00O 0.9800 . ?
C00O H00P 0.9800 . ?
C00O H00Q 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C007 O001 C005 103.33(11) . . ?
C007 N003 C006 103.97(12) . . ?
C007 N003 C00I 129.12(13) . . ?
C00I N003 C006 126.76(12) . . ?
C00B C004 C005 119.18(13) . . ?
C00B C004 C00L 120.05(13) . . ?
C00L C004 C005 120.64(13) . . ?
O001 C005 C004 116.54(12) . . ?
C008 C005 O001 110.56(12) . . ?
C008 C005 C004 132.90(13) . . ?
C00C C006 N003 109.36(12) . . ?
C00G C006 N003 128.86(14) . . ?
C00G C006 C00C 121.76(14) . . ?
O001 C007 N003 131.53(13) . . ?
C00A C007 O001 114.35(13) . . ?
C00A C007 N003 114.11(13) . . ?
C005 C008 H008 126.6 . . ?
C005 C008 C00A 106.80(13) . . ?
C00A C008 H008 126.6 . . ?
C00B C009 H009 119.0 . . ?
C00D C009 H009 119.0 . . ?
C00D C009 C00B 122.04(14) . . ?
C007 C00A C008 104.96(13) . . ?
C007 C00A C00C 106.22(13) . . ?
C008 C00A C00C 148.82(14) . . ?
C004 C00B C00E 121.63(13) . . ?
C009 C00B C004 118.77(14) . . ?
C009 C00B C00E 119.59(13) . . ?
C006 C00C C00A 106.33(13) . . ?
C00F C00C C006 119.25(13) . . ?
C00F C00C C00A 134.43(14) . . ?
C009 C00D C00N 121.18(14) . . ?
C00J C00D C009 118.24(14) . . ?
C00J C00D C00N 120.58(14) . . ?
C00B C00E H00A 109.5 . . ?
C00B C00E H00B 109.5 . . ?
C00B C00E H00C 109.5 . . ?
H00A C00E H00B 109.5 . . ?
H00A C00E H00C 109.5 . . ?
H00B C00E H00C 109.5 . . ?
C00C C00F H00F 120.3 . . ?
C00M C00F C00C 119.38(15) . . ?
C00M C00F H00F 120.3 . . ?
C006 C00G H00G 121.3 . . ?
C006 C00G C00H 117.34(15) . . ?
C00H C00G H00G 121.3 . . ?
C00G C00H H00H 119.1 . . ?
C00G C00H C00M 121.87(14) . . ?
C00M C00H H00H 119.1 . . ?
O002 C00I N003 119.75(14) . . ?
O002 C00I C00K 124.19(14) . . ?
N003 C00I C00K 116.05(12) . . ?
C00D C00J H00J 119.1 . . ?
C00D C00J C00L 121.85(14) . . ?
C00L C00J H00J 119.1 . . ?
C00I C00K H00D 109.5 . . ?
C00I C00K H00E 109.5 . . ?
C00I C00K H00I 109.5 . . ?
H00D C00K H00E 109.5 . . ?
H00D C00K H00I 109.5 . . ?
H00E C00K H00I 109.5 . . ?
C004 C00L C00O 121.30(14) . . ?
C00J C00L C004 119.03(14) . . ?
C00J C00L C00O 119.63(14) . . ?
C00F C00M C00H 120.35(15) . . ?
C00F C00M H00M 119.8 . . ?
C00H C00M H00M 119.8 . . ?
C00D C00N H00K 109.5 . . ?
C00D C00N H00L 109.5 . . ?
C00D C00N H00N 109.5 . . ?
H00K C00N H00L 109.5 . . ?
H00K C00N H00N 109.5 . . ?
H00L C00N H00N 109.5 . . ?
C00L C00O H00O 109.5 . . ?
C00L C00O H00P 109.5 . . ?
C00L C00O H00Q 109.5 . . ?
H00O C00O H00P 109.5 . . ?
H00O C00O H00Q 109.5 . . ?
H00P C00O H00Q 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 C005 C008 C00A 0.45(16) . . . . ?
O001 C007 C00A C008 0.34(17) . . . . ?
O001 C007 C00A C00C 179.99(11) . . . . ?
N003 C006 C00C C00A 1.36(15) . . . . ?
N003 C006 C00C C00F -179.14(12) . . . . ?
N003 C006 C00G C00H -179.34(14) . . . . ?
N003 C007 C00A C008 -178.82(12) . . . . ?
N003 C007 C00A C00C 0.83(17) . . . . ?
C004 C005 C008 C00A -179.55(15) . . . . ?
C005 O001 C007 N003 178.90(15) . . . . ?
C005 O001 C007 C00A -0.08(16) . . . . ?
C005 C004 C00B C009 175.16(13) . . . . ?
C005 C004 C00B C00E -3.6(2) . . . . ?
C005 C004 C00L C00J -176.02(14) . . . . ?
C005 C004 C00L C00O 1.6(2) . . . . ?
C005 C008 C00A C007 -0.47(16) . . . . ?
C005 C008 C00A C00C -179.8(2) . . . . ?
C006 N003 C007 O001 -178.97(14) . . . . ?
C006 N003 C007 C00A 0.00(16) . . . . ?
C006 N003 C00I O002 0.6(2) . . . . ?
C006 N003 C00I C00K -179.04(13) . . . . ?
C006 C00C C00F C00M -1.8(2) . . . . ?
C006 C00G C00H C00M -0.4(2) . . . . ?
C007 O001 C005 C004 179.76(12) . . . . ?
C007 O001 C005 C008 -0.24(15) . . . . ?
C007 N003 C006 C00C -0.87(15) . . . . ?
C007 N003 C006 C00G 177.10(14) . . . . ?
C007 N003 C00I O002 175.25(14) . . . . ?
C007 N003 C00I C00K -4.4(2) . . . . ?
C007 C00A C00C C006 -1.32(16) . . . . ?
C007 C00A C00C C00F 179.30(16) . . . . ?
C008 C00A C00C C006 178.0(2) . . . . ?
C008 C00A C00C C00F -1.3(4) . . . . ?
C009 C00D C00J C00L -2.0(2) . . . . ?
C00A C00C C00F C00M 177.48(15) . . . . ?
C00B C004 C005 O001 119.38(15) . . . . ?
C00B C004 C005 C008 -60.6(2) . . . . ?
C00B C004 C00L C00J -0.1(2) . . . . ?
C00B C004 C00L C00O 177.53(14) . . . . ?
C00B C009 C00D C00J 1.1(2) . . . . ?
C00B C009 C00D C00N -178.03(15) . . . . ?
C00C C006 C00G C00H -1.6(2) . . . . ?
C00C C00F C00M C00H 0.0(2) . . . . ?
C00D C009 C00B C004 0.3(2) . . . . ?
C00D C009 C00B C00E 179.14(14) . . . . ?
C00D C00J C00L C004 1.6(2) . . . . ?
C00D C00J C00L C00O -176.12(15) . . . . ?
C00G C006 C00C C00A -176.78(13) . . . . ?
C00G C006 C00C C00F 2.7(2) . . . . ?
C00G C00H C00M C00F 1.2(2) . . . . ?
C00I N003 C006 C00C 174.86(13) . . . . ?
C00I N003 C006 C00G -7.2(2) . . . . ?
C00I N003 C007 O001 5.4(3) . . . . ?
C00I N003 C007 C00A -175.58(14) . . . . ?
C00L C004 C005 O001 -64.68(18) . . . . ?
C00L C004 C005 C008 115.32(19) . . . . ?
C00L C004 C00B C009 -0.8(2) . . . . ?
C00L C004 C00B C00E -179.59(14) . . . . ?
C00N C00D C00J C00L 177.07(14) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_jd060225_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2451293'
loop_
_audit_author_name
_audit_author_address
'Jyotirmayee Dash'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2025-05-14 deposited with the CCDC.	2025-10-01 downloaded from the CCDC.
;
_audit_creation_date             2025-05-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H19 N O4 S'
_chemical_formula_sum            'C24 H19 N O4 S'
_chemical_formula_weight         417.46
_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      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                   11.3303(13)
_cell_length_b                   14.1464(16)
_cell_length_c                   14.8702(16)
_cell_angle_alpha                97.934(5)
_cell_angle_beta                 108.308(4)
_cell_angle_gamma                112.348(4)
_cell_volume                     2000.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9676
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      30.63
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6800
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1079 before and 0.0618 after correction.
The Ratio of minimum to maximum transmission is 0.9114.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             872
_exptl_crystal_preparation       DCM
_exptl_crystal_recrystallization_method 'SLOW EVAPORATION FROM DCM'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            58902
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.766
_diffrn_reflns_theta_min         2.121
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9391
_reflns_number_total             11992
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         11992
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0661P)²+0.5221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1260
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00K(H00K), C00N(H00N), C00O(H00O), C00Q(H00Q), C00U(H00U),
 C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C010(H010), C013(H013),
 C015(H015), C018(H018), C019(H019), C01A(H01A), C01B(H01L), C01C(H01C),
 C01D(H01M), C01E(H01E), C01F(H01F), C01G(H01N), C01H(H01O), C01I(H01P),
 C01J(H01J), C01L(H01Q)
1.b Idealised Me refined as rotating group:
 C01K(H01B,H01D,H01G), C01M(H01R,H01S,H01T), C01N(H01U,H01V,H01W), C01O(H01H,
 H01I,H01K)
;
_atom_sites_solution_hydrogens   geom
_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 1.15315(3) 0.36321(3) 1.05480(2) 0.02196(8) Uani 1 1 d . . . . .
S002 S 0.42082(4) 0.19099(3) 0.56208(3) 0.02492(8) Uani 1 1 d . . . . .
O003 O 0.53429(10) 0.38427(8) 0.47040(7) 0.0237(2) Uani 1 1 d . . . . .
O004 O 0.94116(10) 0.10634(7) 0.97121(7) 0.0244(2) Uani 1 1 d . . . . .
O005 O 1.29119(10) 0.44674(8) 1.11030(7) 0.0276(2) Uani 1 1 d . . . . .
O006 O 0.54929(11) 0.27198(9) 0.63664(8) 0.0340(2) Uani 1 1 d . . . . .
O007 O 0.32123(11) 0.11590(9) 0.58841(8) 0.0313(2) Uani 1 1 d . . . . .
O008 O 1.04024(11) 0.70849(9) 0.39775(9) 0.0339(2) Uani 1 1 d . . . . .
O009 O 1.06089(11) 0.32342(8) 1.10218(8) 0.0284(2) Uani 1 1 d . . . . .
O00A O 0.34571(11) -0.26646(9) 0.88012(9) 0.0388(3) Uani 1 1 d . . . . .
N00B N 0.34045(12) 0.25577(9) 0.50245(9) 0.0236(2) Uani 1 1 d . . . . .
N00C N 1.17060(11) 0.25720(9) 1.00660(9) 0.0233(2) Uani 1 1 d . . . . .
C00D C 0.39070(14) 0.40214(11) 0.33377(10) 0.0244(3) Uani 1 1 d . . . . .
H00D H 0.358038 0.424661 0.277708 0.029 Uiso 1 1 calc R U . . .
C00E C 0.65812(14) 0.50393(11) 0.39308(10) 0.0229(3) Uani 1 1 d . . . . .
C00F C 1.07148(14) 0.39735(10) 0.95262(10) 0.0219(3) Uani 1 1 d . . . . .
C00G C 0.40016(14) 0.32309(11) 0.45188(10) 0.0225(3) Uani 1 1 d . . . . .
C00H C 1.05837(14) 0.10492(11) 0.87284(11) 0.0245(3) Uani 1 1 d . . . . .
C00I C 0.30763(14) 0.32820(11) 0.37213(10) 0.0233(3) Uani 1 1 d . . . . .
C00J C 1.05223(14) 0.15979(11) 0.95147(10) 0.0234(3) Uani 1 1 d . . . . .
C00K C 1.15161(14) 0.46632(11) 0.91324(11) 0.0265(3) Uani 1 1 d . . . . .
H00K H 1.250306 0.496161 0.942247 0.032 Uiso 1 1 calc R U . . .
C00L C 0.52532(14) 0.43340(11) 0.39372(10) 0.0228(3) Uani 1 1 d . . . . .
C00M C 0.45444(14) 0.12471(11) 0.47229(10) 0.0241(3) Uani 1 1 d . . . . .
C00N C 0.08373(15) 0.13854(12) 0.45947(12) 0.0286(3) Uani 1 1 d . . . . .
H00N H 0.099905 0.109418 0.513393 0.034 Uiso 1 1 calc R U . . .
C00O C 0.92707(15) 0.35313(12) 0.91057(11) 0.0280(3) Uani 1 1 d . . . . .
H00O H 0.873095 0.305431 0.937409 0.034 Uiso 1 1 calc R U . . .
C00P C 1.25554(14) 0.26500(11) 0.95003(10) 0.0233(3) Uani 1 1 d . . . . .
C00Q C 0.69711(15) -0.04190(11) 0.97395(11) 0.0268(3) Uani 1 1 d . . . . .
H00Q H 0.759649 0.019718 1.029113 0.032 Uiso 1 1 calc R U . . .
C00R C 0.17111(14) 0.25572(11) 0.36399(11) 0.0242(3) Uani 1 1 d . . . . .
C00S C 0.19334(14) 0.21034(11) 0.44327(10) 0.0234(3) Uani 1 1 d . . . . .
C00T C 1.18905(14) 0.17206(11) 0.86861(10) 0.0239(3) Uani 1 1 d . . . . .
C00U C 0.03562(15) 0.22666(12) 0.29946(12) 0.0301(3) Uani 1 1 d . . . . .
H00U H 0.018351 0.255936 0.245748 0.036 Uiso 1 1 calc R U . . .
C00V C 0.78434(15) 0.51595(13) 0.45987(12) 0.0315(3) Uani 1 1 d . . . . .
H00V H 0.784377 0.476120 0.506334 0.038 Uiso 1 1 calc R U . . .
C00W C 1.44802(15) 0.33517(12) 0.90541(12) 0.0287(3) Uani 1 1 d . . . . .
H00W H 1.536358 0.390251 0.916680 0.034 Uiso 1 1 calc R U . . .
C00X C 0.94080(15) 0.44833(12) 0.78838(11) 0.0276(3) Uani 1 1 d . . . . .
C00Y C 1.25532(15) 0.16217(12) 0.80555(11) 0.0277(3) Uani 1 1 d . . . . .
H00Y H 1.213017 0.100134 0.750674 0.033 Uiso 1 1 calc R U . . .
C00Z C 0.93691(14) 0.00350(11) 0.83644(11) 0.0265(3) Uani 1 1 d . . . . .
H00Z H 0.909563 -0.054641 0.781447 0.032 Uiso 1 1 calc R U . . .
C010 C 1.08496(15) 0.49065(11) 0.83109(11) 0.0286(3) Uani 1 1 d . . . . .
H010 H 1.138820 0.537170 0.803388 0.034 Uiso 1 1 calc R U . . .
C011 C 0.47683(15) -0.19803(11) 0.89174(12) 0.0289(3) Uani 1 1 d . . . . .
C012 C 0.73706(14) -0.06470(11) 0.89725(11) 0.0245(3) Uani 1 1 d . . . . .
C013 C 0.58600(15) 0.16692(13) 0.47004(12) 0.0303(3) Uani 1 1 d . . . . .
H013 H 0.660278 0.229594 0.519837 0.036 Uiso 1 1 calc R U . . .
C014 C 0.91104(14) 0.64221(11) 0.39169(11) 0.0264(3) Uani 1 1 d . . . . .
C015 C 0.90973(15) 0.58475(13) 0.45993(12) 0.0330(3) Uani 1 1 d . . . . .
H015 H 0.994854 0.592583 0.506721 0.040 Uiso 1 1 calc R U . . .
C016 C 0.86867(14) 0.00754(11) 0.89688(11) 0.0247(3) Uani 1 1 d . . . . .
C017 C 0.49905(16) 0.02480(12) 0.32056(11) 0.0284(3) Uani 1 1 d . . . . .
C018 C -0.07414(16) 0.15393(13) 0.31505(13) 0.0346(3) Uani 1 1 d . . . . .
H018 H -0.167114 0.133185 0.271081 0.042 Uiso 1 1 calc R U . . .
C019 C 1.38523(14) 0.34684(11) 0.97034(11) 0.0271(3) Uani 1 1 d . . . . .
H019 H 1.429399 0.408237 1.026121 0.033 Uiso 1 1 calc R U . . .
C01A C 0.56746(15) -0.10754(12) 0.97143(11) 0.0283(3) Uani 1 1 d . . . . .
H01A H 0.541486 -0.090335 1.023960 0.034 Uiso 1 1 calc R U . . .
C01B C -0.05053(16) 0.11096(12) 0.39375(13) 0.0325(3) Uani 1 1 d . . . . .
H01L H -0.127678 0.061797 0.402743 0.039 Uiso 1 1 calc R U . . .
C01C C 1.38420(15) 0.24466(12) 0.82448(12) 0.0293(3) Uani 1 1 d . . . . .
H01C H 1.429527 0.239177 0.781441 0.035 Uiso 1 1 calc R U . . .
C01D C 0.66145(15) 0.56182(12) 0.32440(12) 0.0286(3) Uani 1 1 d . . . . .
H01M H 0.576512 0.554027 0.277389 0.034 Uiso 1 1 calc R U . . .
C01E C 0.51713(16) -0.22441(12) 0.81604(12) 0.0320(3) Uani 1 1 d . . . . .
H01E H 0.456222 -0.287957 0.762585 0.038 Uiso 1 1 calc R U . . .
C01F C 0.86302(15) 0.37949(13) 0.82914(12) 0.0312(3) Uani 1 1 d . . . . .
H01F H 0.764359 0.350181 0.800540 0.037 Uiso 1 1 calc R U . . .
C01G C 0.34579(15) 0.03269(12) 0.40030(12) 0.0305(3) Uani 1 1 d . . . . .
H01N H 0.256534 0.003783 0.402622 0.037 Uiso 1 1 calc R U . . .
C01H C 0.60699(16) 0.11632(13) 0.39431(13) 0.0337(3) Uani 1 1 d . . . . .
H01O H 0.696651 0.144544 0.392603 0.040 Uiso 1 1 calc R U . . .
C01I C 0.36909(16) -0.01650(12) 0.32497(12) 0.0325(3) Uani 1 1 d . . . . .
H01P H 0.294986 -0.079527 0.275514 0.039 Uiso 1 1 calc R U . . .
C01J C 0.64532(15) -0.15828(12) 0.81881(12) 0.0299(3) Uani 1 1 d . . . . .
H01J H 0.671644 -0.176516 0.766785 0.036 Uiso 1 1 calc R U . . .
C01K C 0.87123(18) 0.47594(14) 0.69913(12) 0.0365(4) Uani 1 1 d . . . . .
H01B H 0.922642 0.552461 0.708156 0.055 Uiso 1 1 calc R U . . .
H01D H 0.775424 0.458770 0.690919 0.055 Uiso 1 1 calc R U . . .
H01G H 0.870238 0.434599 0.640069 0.055 Uiso 1 1 calc R U . . .
C01L C 0.78692(15) 0.63066(12) 0.32361(12) 0.0295(3) Uani 1 1 d . . . . .
H01Q H 0.787481 0.669669 0.276488 0.035 Uiso 1 1 calc R U . . .
C01M C 1.04621(17) 0.77568(13) 0.33479(14) 0.0371(4) Uani 1 1 d . . . . .
H01R H 0.989647 0.731785 0.265661 0.056 Uiso 1 1 calc R U . . .
H01S H 1.142991 0.816202 0.343456 0.056 Uiso 1 1 calc R U . . .
H01T H 1.010128 0.825377 0.351869 0.056 Uiso 1 1 calc R U . . .
C01N C 0.52069(19) -0.02741(15) 0.23593(13) 0.0390(4) Uani 1 1 d . . . . .
H01U H 0.522716 0.014748 0.188886 0.058 Uiso 1 1 calc R U . . .
H01V H 0.444230 -0.099771 0.202343 0.058 Uiso 1 1 calc R U . . .
H01W H 0.609210 -0.031215 0.261436 0.058 Uiso 1 1 calc R U . . .
C01O C 0.29573(18) -0.23655(14) 0.95040(15) 0.0437(4) Uani 1 1 d . . . . .
H01H H 0.197373 -0.286472 0.929469 0.066 Uiso 1 1 calc R U . . .
H01I H 0.305537 -0.164003 0.954727 0.066 Uiso 1 1 calc R U . . .
H01K H 0.349852 -0.238585 1.015429 0.066 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
S001 O005 1.4276(11) . ?
S001 O009 1.4251(10) . ?
S001 N00C 1.6791(12) . ?
S001 C00F 1.7486(13) . ?
S002 O006 1.4240(11) . ?
S002 O007 1.4268(10) . ?
S002 N00B 1.6754(12) . ?
S002 C00M 1.7471(15) . ?
O003 C00G 1.3437(16) . ?
O003 C00L 1.4119(15) . ?
O004 C00J 1.3458(16) . ?
O004 C016 1.4071(17) . ?
O008 C014 1.3712(16) . ?
O008 C01M 1.4215(19) . ?
O00A C011 1.3686(17) . ?
O00A C01O 1.423(2) . ?
N00B C00G 1.3991(16) . ?
N00B C00S 1.4400(17) . ?
N00C C00J 1.4006(18) . ?
N00C C00P 1.4490(17) . ?
C00D H00D 0.9500 . ?
C00D C00I 1.4349(18) . ?
C00D C00L 1.3567(19) . ?
C00E C00L 1.4592(18) . ?
C00E C00V 1.392(2) . ?
C00E C01D 1.3952(18) . ?
C00F C00K 1.3917(19) . ?
C00F C00O 1.3895(19) . ?
C00G C00I 1.3457(19) . ?
C00H C00J 1.348(2) . ?
C00H C00T 1.4505(18) . ?
C00H C00Z 1.4357(19) . ?
C00I C00R 1.4493(18) . ?
C00K H00K 0.9500 . ?
C00K C010 1.3840(19) . ?
C00M C013 1.3927(19) . ?
C00M C01G 1.387(2) . ?
C00N H00N 0.9500 . ?
C00N C00S 1.3887(18) . ?
C00N C01B 1.390(2) . ?
C00O H00O 0.9500 . ?
C00O C01F 1.382(2) . ?
C00P C00T 1.413(2) . ?
C00P C019 1.3862(19) . ?
C00Q H00Q 0.9500 . ?
C00Q C012 1.394(2) . ?
C00Q C01A 1.3928(19) . ?
C00R C00S 1.4180(19) . ?
C00R C00U 1.390(2) . ?
C00T C00Y 1.396(2) . ?
C00U H00U 0.9500 . ?
C00U C018 1.390(2) . ?
C00V H00V 0.9500 . ?
C00V C015 1.383(2) . ?
C00W H00W 0.9500 . ?
C00W C019 1.394(2) . ?
C00W C01C 1.391(2) . ?
C00X C010 1.389(2) . ?
C00X C01F 1.392(2) . ?
C00X C01K 1.5017(19) . ?
C00Y H00Y 0.9500 . ?
C00Y C01C 1.389(2) . ?
C00Z H00Z 0.9500 . ?
C00Z C016 1.366(2) . ?
C010 H010 0.9500 . ?
C011 C01A 1.384(2) . ?
C011 C01E 1.397(2) . ?
C012 C016 1.4546(18) . ?
C012 C01J 1.400(2) . ?
C013 H013 0.9500 . ?
C013 C01H 1.383(2) . ?
C014 C015 1.385(2) . ?
C014 C01L 1.384(2) . ?
C015 H015 0.9500 . ?
C017 C01H 1.391(2) . ?
C017 C01I 1.390(2) . ?
C017 C01N 1.505(2) . ?
C018 H018 0.9500 . ?
C018 C01B 1.391(2) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01B H01L 0.9500 . ?
C01C H01C 0.9500 . ?
C01D H01M 0.9500 . ?
C01D C01L 1.3893(19) . ?
C01E H01E 0.9500 . ?
C01E C01J 1.380(2) . ?
C01F H01F 0.9500 . ?
C01G H01N 0.9500 . ?
C01G C01I 1.385(2) . ?
C01H H01O 0.9500 . ?
C01I H01P 0.9500 . ?
C01J H01J 0.9500 . ?
C01K H01B 0.9800 . ?
C01K H01D 0.9800 . ?
C01K H01G 0.9800 . ?
C01L H01Q 0.9500 . ?
C01M H01R 0.9800 . ?
C01M H01S 0.9800 . ?
C01M H01T 0.9800 . ?
C01N H01U 0.9800 . ?
C01N H01V 0.9800 . ?
C01N H01W 0.9800 . ?
C01O H01H 0.9800 . ?
C01O H01I 0.9800 . ?
C01O H01K 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O005 S001 N00C 106.05(6) . . ?
O005 S001 C00F 109.24(6) . . ?
O009 S001 O005 120.75(6) . . ?
O009 S001 N00C 104.78(6) . . ?
O009 S001 C00F 109.71(6) . . ?
N00C S001 C00F 105.06(6) . . ?
O006 S002 O007 120.50(7) . . ?
O006 S002 N00B 105.72(6) . . ?
O006 S002 C00M 109.11(7) . . ?
O007 S002 N00B 105.76(6) . . ?
O007 S002 C00M 110.44(7) . . ?
N00B S002 C00M 103.86(6) . . ?
C00G O003 C00L 103.03(10) . . ?
C00J O004 C016 103.47(10) . . ?
C014 O008 C01M 117.19(12) . . ?
C011 O00A C01O 117.15(13) . . ?
C00G N00B S002 120.87(9) . . ?
C00G N00B C00S 103.39(11) . . ?
C00S N00B S002 125.01(9) . . ?
C00J N00C S001 119.86(9) . . ?
C00J N00C C00P 102.72(11) . . ?
C00P N00C S001 121.58(9) . . ?
C00I C00D H00D 126.9 . . ?
C00L C00D H00D 126.9 . . ?
C00L C00D C00I 106.12(12) . . ?
C00V C00E C00L 121.82(12) . . ?
C00V C00E C01D 117.95(12) . . ?
C01D C00E C00L 120.24(12) . . ?
C00K C00F S001 119.66(10) . . ?
C00O C00F S001 119.33(10) . . ?
C00O C00F C00K 120.99(12) . . ?
O003 C00G N00B 130.72(12) . . ?
O003 C00G C00I 114.79(11) . . ?
C00I C00G N00B 114.48(12) . . ?
C00J C00H C00T 106.13(12) . . ?
C00J C00H C00Z 104.96(12) . . ?
C00Z C00H C00T 148.65(14) . . ?
C00D C00I C00R 148.96(13) . . ?
C00G C00I C00D 104.89(12) . . ?
C00G C00I C00R 106.14(12) . . ?
O004 C00J N00C 130.10(13) . . ?
O004 C00J C00H 114.58(12) . . ?
C00H C00J N00C 114.76(12) . . ?
C00F C00K H00K 120.6 . . ?
C010 C00K C00F 118.83(13) . . ?
C010 C00K H00K 120.6 . . ?
O003 C00L C00E 115.56(11) . . ?
C00D C00L O003 111.16(11) . . ?
C00D C00L C00E 133.27(12) . . ?
C013 C00M S002 120.43(11) . . ?
C01G C00M S002 118.70(11) . . ?
C01G C00M C013 120.78(14) . . ?
C00S C00N H00N 121.3 . . ?
C00S C00N C01B 117.40(14) . . ?
C01B C00N H00N 121.3 . . ?
C00F C00O H00O 120.5 . . ?
C01F C00O C00F 119.08(13) . . ?
C01F C00O H00O 120.5 . . ?
C00T C00P N00C 109.81(11) . . ?
C019 C00P N00C 127.73(13) . . ?
C019 C00P C00T 122.42(13) . . ?
C012 C00Q H00Q 119.3 . . ?
C01A C00Q H00Q 119.3 . . ?
C01A C00Q C012 121.40(14) . . ?
C00S C00R C00I 106.54(12) . . ?
C00U C00R C00I 134.21(13) . . ?
C00U C00R C00S 119.24(12) . . ?
C00N C00S N00B 128.48(13) . . ?
C00N C00S C00R 122.05(13) . . ?
C00R C00S N00B 109.35(11) . . ?
C00P C00T C00H 106.45(12) . . ?
C00Y C00T C00H 134.46(14) . . ?
C00Y C00T C00P 119.09(13) . . ?
C00R C00U H00U 120.6 . . ?
C00R C00U C018 118.72(14) . . ?
C018 C00U H00U 120.6 . . ?
C00E C00V H00V 119.3 . . ?
C015 C00V C00E 121.31(13) . . ?
C015 C00V H00V 119.3 . . ?
C019 C00W H00W 119.3 . . ?
C01C C00W H00W 119.3 . . ?
C01C C00W C019 121.45(13) . . ?
C010 C00X C01F 118.81(13) . . ?
C010 C00X C01K 120.10(14) . . ?
C01F C00X C01K 121.08(14) . . ?
C00T C00Y H00Y 120.6 . . ?
C01C C00Y C00T 118.80(14) . . ?
C01C C00Y H00Y 120.6 . . ?
C00H C00Z H00Z 127.0 . . ?
C016 C00Z C00H 106.07(13) . . ?
C016 C00Z H00Z 127.0 . . ?
C00K C010 C00X 121.24(13) . . ?
C00K C010 H010 119.4 . . ?
C00X C010 H010 119.4 . . ?
O00A C011 C01A 124.44(14) . . ?
O00A C011 C01E 115.57(14) . . ?
C01A C011 C01E 119.99(13) . . ?
C00Q C012 C016 121.33(13) . . ?
C00Q C012 C01J 118.14(13) . . ?
C01J C012 C016 120.52(13) . . ?
C00M C013 H013 120.5 . . ?
C01H C013 C00M 119.07(14) . . ?
C01H C013 H013 120.5 . . ?
O008 C014 C015 115.65(13) . . ?
O008 C014 C01L 124.42(13) . . ?
C01L C014 C015 119.93(13) . . ?
C00V C015 C014 119.92(13) . . ?
C00V C015 H015 120.0 . . ?
C014 C015 H015 120.0 . . ?
O004 C016 C012 114.98(12) . . ?
C00Z C016 O004 110.91(12) . . ?
C00Z C016 C012 134.03(14) . . ?
C01H C017 C01N 120.99(14) . . ?
C01I C017 C01H 118.75(14) . . ?
C01I C017 C01N 120.24(15) . . ?
C00U C018 H018 119.3 . . ?
C00U C018 C01B 121.30(14) . . ?
C01B C018 H018 119.3 . . ?
C00P C019 C00W 117.12(14) . . ?
C00P C019 H019 121.4 . . ?
C00W C019 H019 121.4 . . ?
C00Q C01A H01A 120.3 . . ?
C011 C01A C00Q 119.42(14) . . ?
C011 C01A H01A 120.3 . . ?
C00N C01B C018 121.27(13) . . ?
C00N C01B H01L 119.4 . . ?
C018 C01B H01L 119.4 . . ?
C00W C01C H01C 119.5 . . ?
C00Y C01C C00W 121.10(14) . . ?
C00Y C01C H01C 119.5 . . ?
C00E C01D H01M 119.4 . . ?
C01L C01D C00E 121.10(13) . . ?
C01L C01D H01M 119.4 . . ?
C011 C01E H01E 120.0 . . ?
C01J C01E C011 120.08(14) . . ?
C01J C01E H01E 120.0 . . ?
C00O C01F C00X 121.04(13) . . ?
C00O C01F H01F 119.5 . . ?
C00X C01F H01F 119.5 . . ?
C00M C01G H01N 120.4 . . ?
C01I C01G C00M 119.16(14) . . ?
C01I C01G H01N 120.4 . . ?
C013 C01H C017 121.13(14) . . ?
C013 C01H H01O 119.4 . . ?
C017 C01H H01O 119.4 . . ?
C017 C01I H01P 119.5 . . ?
C01G C01I C017 121.10(15) . . ?
C01G C01I H01P 119.5 . . ?
C012 C01J H01J 119.6 . . ?
C01E C01J C012 120.89(14) . . ?
C01E C01J H01J 119.6 . . ?
C00X C01K H01B 109.5 . . ?
C00X C01K H01D 109.5 . . ?
C00X C01K H01G 109.5 . . ?
H01B C01K H01D 109.5 . . ?
H01B C01K H01G 109.5 . . ?
H01D C01K H01G 109.5 . . ?
C014 C01L C01D 119.78(13) . . ?
C014 C01L H01Q 120.1 . . ?
C01D C01L H01Q 120.1 . . ?
O008 C01M H01R 109.5 . . ?
O008 C01M H01S 109.5 . . ?
O008 C01M H01T 109.5 . . ?
H01R C01M H01S 109.5 . . ?
H01R C01M H01T 109.5 . . ?
H01S C01M H01T 109.5 . . ?
C017 C01N H01U 109.5 . . ?
C017 C01N H01V 109.5 . . ?
C017 C01N H01W 109.5 . . ?
H01U C01N H01V 109.5 . . ?
H01U C01N H01W 109.5 . . ?
H01V C01N H01W 109.5 . . ?
O00A C01O H01H 109.5 . . ?
O00A C01O H01I 109.5 . . ?
O00A C01O H01K 109.5 . . ?
H01H C01O H01I 109.5 . . ?
H01H C01O H01K 109.5 . . ?
H01I C01O H01K 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
S001 N00C C00J O004 -46.80(18) . . . . ?
S001 N00C C00J C00H 142.38(11) . . . . ?
S001 N00C C00P C00T -140.33(10) . . . . ?
S001 N00C C00P C019 41.85(18) . . . . ?
S001 C00F C00K C010 178.66(11) . . . . ?
S001 C00F C00O C01F -179.30(12) . . . . ?
S002 N00B C00G O003 -31.8(2) . . . . ?
S002 N00B C00G C00I 149.09(11) . . . . ?
S002 N00B C00S C00N 36.8(2) . . . . ?
S002 N00B C00S C00R -147.12(10) . . . . ?
S002 C00M C013 C01H -175.87(11) . . . . ?
S002 C00M C01G C01I 175.76(12) . . . . ?
O003 C00G C00I C00D -0.38(16) . . . . ?
O003 C00G C00I C00R 178.81(11) . . . . ?
O005 S001 N00C C00J 176.91(10) . . . . ?
O005 S001 N00C C00P -52.49(12) . . . . ?
O005 S001 C00F C00K 26.24(13) . . . . ?
O005 S001 C00F C00O -155.22(11) . . . . ?
O006 S002 N00B C00G 61.77(12) . . . . ?
O006 S002 N00B C00S -159.80(11) . . . . ?
O006 S002 C00M C013 -12.75(13) . . . . ?
O006 S002 C00M C01G 170.75(11) . . . . ?
O007 S002 N00B C00G -169.37(11) . . . . ?
O007 S002 N00B C00S -30.94(13) . . . . ?
O007 S002 C00M C013 -147.37(11) . . . . ?
O007 S002 C00M C01G 36.13(13) . . . . ?
O008 C014 C015 C00V 179.82(14) . . . . ?
O008 C014 C01L C01D -179.45(14) . . . . ?
O009 S001 N00C C00J 48.14(12) . . . . ?
O009 S001 N00C C00P 178.75(10) . . . . ?
O009 S001 C00F C00K 160.69(11) . . . . ?
O009 S001 C00F C00O -20.77(14) . . . . ?
O00A C011 C01A C00Q -178.07(13) . . . . ?
O00A C011 C01E C01J 177.47(14) . . . . ?
N00B S002 C00M C013 99.63(12) . . . . ?
N00B S002 C00M C01G -76.86(12) . . . . ?
N00B C00G C00I C00D 178.90(11) . . . . ?
N00B C00G C00I C00R -1.91(16) . . . . ?
N00C S001 C00F C00K -87.16(12) . . . . ?
N00C S001 C00F C00O 91.37(12) . . . . ?
N00C C00P C00T C00H 0.93(14) . . . . ?
N00C C00P C00T C00Y -178.49(11) . . . . ?
N00C C00P C019 C00W 178.79(12) . . . . ?
C00D C00I C00R C00S 178.4(2) . . . . ?
C00D C00I C00R C00U -2.5(4) . . . . ?
C00E C00V C015 C014 -0.9(3) . . . . ?
C00E C01D C01L C014 0.2(2) . . . . ?
C00F S001 N00C C00J -67.46(11) . . . . ?
C00F S001 N00C C00P 63.14(11) . . . . ?
C00F C00K C010 C00X 0.5(2) . . . . ?
C00F C00O C01F C00X 0.7(2) . . . . ?
C00G O003 C00L C00D 0.48(15) . . . . ?
C00G O003 C00L C00E -178.37(12) . . . . ?
C00G N00B C00S C00N -179.08(14) . . . . ?
C00G N00B C00S C00R -2.95(14) . . . . ?
C00G C00I C00R C00S -0.11(15) . . . . ?
C00G C00I C00R C00U 178.98(16) . . . . ?
C00H C00T C00Y C01C -179.79(14) . . . . ?
C00H C00Z C016 O004 -0.65(15) . . . . ?
C00H C00Z C016 C012 175.64(14) . . . . ?
C00I C00D C00L O003 -0.71(16) . . . . ?
C00I C00D C00L C00E 177.86(15) . . . . ?
C00I C00R C00S N00B 1.96(15) . . . . ?
C00I C00R C00S C00N 178.38(13) . . . . ?
C00I C00R C00U C018 -178.82(15) . . . . ?
C00J O004 C016 C00Z 0.70(14) . . . . ?
C00J O004 C016 C012 -176.35(11) . . . . ?
C00J N00C C00P C00T -2.79(13) . . . . ?
C00J N00C C00P C019 179.40(13) . . . . ?
C00J C00H C00T C00P 1.41(14) . . . . ?
C00J C00H C00T C00Y -179.30(15) . . . . ?
C00J C00H C00Z C016 0.33(15) . . . . ?
C00K C00F C00O C01F -0.8(2) . . . . ?
C00L O003 C00G N00B -179.17(14) . . . . ?
C00L O003 C00G C00I -0.04(15) . . . . ?
C00L C00D C00I C00G 0.65(15) . . . . ?
C00L C00D C00I C00R -177.8(2) . . . . ?
C00L C00E C00V C015 -178.62(15) . . . . ?
C00L C00E C01D C01L 178.98(14) . . . . ?
C00M S002 N00B C00G -53.05(12) . . . . ?
C00M S002 N00B C00S 85.38(12) . . . . ?
C00M C013 C01H C017 0.3(2) . . . . ?
C00M C01G C01I C017 0.0(2) . . . . ?
C00O C00F C00K C010 0.1(2) . . . . ?
C00P N00C C00J O004 174.73(13) . . . . ?
C00P N00C C00J C00H 3.92(14) . . . . ?
C00P C00T C00Y C01C -0.6(2) . . . . ?
C00Q C012 C016 O004 -8.12(18) . . . . ?
C00Q C012 C016 C00Z 175.70(15) . . . . ?
C00Q C012 C01J C01E 1.9(2) . . . . ?
C00R C00U C018 C01B 0.4(2) . . . . ?
C00S N00B C00G O003 -177.82(14) . . . . ?
C00S N00B C00G C00I 3.04(16) . . . . ?
C00S C00N C01B C018 -0.2(2) . . . . ?
C00S C00R C00U C018 0.2(2) . . . . ?
C00T C00H C00J O004 -175.74(11) . . . . ?
C00T C00H C00J N00C -3.46(15) . . . . ?
C00T C00H C00Z C016 172.7(2) . . . . ?
C00T C00P C019 C00W 1.2(2) . . . . ?
C00T C00Y C01C C00W 0.9(2) . . . . ?
C00U C00R C00S N00B -177.29(13) . . . . ?
C00U C00R C00S C00N -0.9(2) . . . . ?
C00U C018 C01B C00N -0.4(3) . . . . ?
C00V C00E C00L O003 4.1(2) . . . . ?
C00V C00E C00L C00D -174.44(16) . . . . ?
C00V C00E C01D C01L -1.0(2) . . . . ?
C00Z C00H C00J O004 0.12(15) . . . . ?
C00Z C00H C00J N00C 172.40(11) . . . . ?
C00Z C00H C00T C00P -170.9(2) . . . . ?
C00Z C00H C00T C00Y 8.4(3) . . . . ?
C010 C00X C01F C00O -0.1(2) . . . . ?
C011 C01E C01J C012 0.5(2) . . . . ?
C012 C00Q C01A C011 0.8(2) . . . . ?
C013 C00M C01G C01I -0.7(2) . . . . ?
C015 C014 C01L C01D 0.3(2) . . . . ?
C016 O004 C00J N00C -171.32(13) . . . . ?
C016 O004 C00J C00H -0.50(14) . . . . ?
C016 C012 C01J C01E -176.60(13) . . . . ?
C019 C00P C00T C00H 178.89(12) . . . . ?
C019 C00P C00T C00Y -0.5(2) . . . . ?
C019 C00W C01C C00Y -0.2(2) . . . . ?
C01A C00Q C012 C016 175.95(13) . . . . ?
C01A C00Q C012 C01J -2.6(2) . . . . ?
C01A C011 C01E C01J -2.3(2) . . . . ?
C01B C00N C00S N00B 176.57(14) . . . . ?
C01B C00N C00S C00R 0.9(2) . . . . ?
C01C C00W C019 C00P -0.9(2) . . . . ?
C01D C00E C00L O003 -175.88(13) . . . . ?
C01D C00E C00L C00D 5.6(2) . . . . ?
C01D C00E C00V C015 1.4(2) . . . . ?
C01E C011 C01A C00Q 1.7(2) . . . . ?
C01F C00X C010 C00K -0.6(2) . . . . ?
C01G C00M C013 C01H 0.6(2) . . . . ?
C01H C017 C01I C01G 0.9(2) . . . . ?
C01I C017 C01H C013 -1.0(2) . . . . ?
C01J C012 C016 O004 170.37(12) . . . . ?
C01J C012 C016 C00Z -5.8(2) . . . . ?
C01K C00X C010 C00K -179.88(14) . . . . ?
C01K C00X C01F C00O 179.22(15) . . . . ?
C01L C014 C015 C00V 0.0(2) . . . . ?
C01M O008 C014 C015 -174.59(14) . . . . ?
C01M O008 C014 C01L 5.2(2) . . . . ?
C01N C017 C01H C013 177.41(14) . . . . ?
C01N C017 C01I C01G -177.60(14) . . . . ?
C01O O00A C011 C01A 6.0(2) . . . . ?
C01O O00A C011 C01E -173.82(15) . . . . ?


_olex2_submission_original_sample_id JD060225
_olex2_submission_special_instructions 'No special instructions were received'
