# 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_gs_dv_kg_156_1
_database_code_depnum_ccdc_archive 'CCDC 2414271'
loop_
_audit_author_name
_audit_author_address
'Ramana babu'
;IITH
India
;
_audit_update_record             
;
2025-01-03 deposited with the CCDC.	2025-06-18 downloaded from the CCDC.
;
_audit_creation_date             2024-12-31
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.12.18 svn.re4d4a415 for OlexSys, GUI svn.r7107)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H24 O4'
_chemical_formula_sum            'C31 H24 O4'
_chemical_formula_weight         460.50
_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'
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                   9.7595(3)
_cell_length_b                   14.8506(5)
_cell_length_c                   16.2013(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.2490(10)
_cell_angle_gamma                90
_cell_volume                     2344.35(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.675
_cell_measurement_theta_min      2.500
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0811 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.7812.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and hexane  by slow evaporation'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38656
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.137
_diffrn_reflns_theta_min         2.378
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-V Photon II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3757
_reflns_number_total             5182
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.031
_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)+(0.0502P)²+0.5017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1225
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C26(H26), C27(H27), C30(H30), C29(H29), C11(H11), C10(H10),
 C19(H19), C20(H20), C21(H21), C22(H22), C6(H6), C5(H5), C4(H4), C3(H3), C2(H2)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_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
O1 O 0.44466(14) 0.70686(8) 0.67740(8) 0.0683(4) Uani 1 1 d . . . . .
O4 O 0.64446(11) -0.15942(7) 0.90771(7) 0.0553(3) Uani 1 1 d . . . . .
O3 O 0.61874(13) 0.18788(10) 0.68510(9) 0.0815(4) Uani 1 1 d . . . . .
O2 O 0.57563(12) 0.39969(10) 0.83267(7) 0.0733(4) Uani 1 1 d . . . . .
C8 C 0.5052(2) 0.72041(14) 0.75819(14) 0.0858(7) Uani 1 1 d . . . . .
H8A H 0.591213 0.688978 0.763729 0.129 Uiso 1 1 calc R U . . .
H8B H 0.444914 0.697847 0.798169 0.129 Uiso 1 1 calc R U . . .
H8C H 0.520529 0.783582 0.767303 0.129 Uiso 1 1 calc R U . . .
C9 C 0.41867(15) 0.62078(10) 0.65187(10) 0.0477(4) Uani 1 1 d . . . . .
C14 C 0.43033(15) 0.54630(10) 0.70153(9) 0.0450(3) Uani 1 1 d . . . . .
H14 H 0.457704 0.552646 0.757149 0.054 Uiso 1 1 calc R U . . .
C13 C 0.40101(13) 0.45991(10) 0.66877(8) 0.0392(3) Uani 1 1 d . . . . .
C15 C 0.41245(14) 0.38102(10) 0.72046(9) 0.0408(3) Uani 1 1 d . . . . .
C16 C 0.38814(14) 0.29669(10) 0.69000(9) 0.0434(3) Uani 1 1 d . . . . .
C23 C 0.40499(16) 0.21534(10) 0.74528(10) 0.0492(4) Uani 1 1 d . . . . .
H23A H 0.325901 0.176407 0.735605 0.059 Uiso 1 1 calc R U . . .
H23B H 0.406770 0.234908 0.802450 0.059 Uiso 1 1 calc R U . . .
C24 C 0.53482(15) 0.16123(11) 0.73196(10) 0.0483(4) Uani 1 1 d . . . . .
C25 C 0.55591(14) 0.07578(10) 0.77810(9) 0.0405(3) Uani 1 1 d . . . . .
C26 C 0.46714(15) 0.04561(10) 0.83600(9) 0.0452(3) Uani 1 1 d . . . . .
H26 H 0.388571 0.078768 0.845072 0.054 Uiso 1 1 calc R U . . .
C27 C 0.49265(15) -0.03255(10) 0.88054(10) 0.0473(4) Uani 1 1 d . . . . .
H27 H 0.432268 -0.051361 0.919456 0.057 Uiso 1 1 calc R U . . .
C28 C 0.60866(15) -0.08256(10) 0.86680(9) 0.0429(3) Uani 1 1 d . . . . .
C31 C 0.5572(2) -0.19053(12) 0.96935(12) 0.0695(5) Uani 1 1 d . . . . .
H31A H 0.469235 -0.206271 0.943912 0.104 Uiso 1 1 calc R U . . .
H31B H 0.546097 -0.143788 1.009351 0.104 Uiso 1 1 calc R U . . .
H31C H 0.597551 -0.242494 0.996303 0.104 Uiso 1 1 calc R U . . .
C30 C 0.67104(15) 0.02305(11) 0.76439(9) 0.0484(4) Uani 1 1 d . . . . .
H30 H 0.731257 0.041310 0.725180 0.058 Uiso 1 1 calc R U . . .
C29 C 0.69698(15) -0.05510(11) 0.80763(10) 0.0502(4) Uani 1 1 d . . . . .
H29 H 0.773659 -0.089589 0.797271 0.060 Uiso 1 1 calc R U . . .
C12 C 0.36024(13) 0.44983(10) 0.58438(8) 0.0396(3) Uani 1 1 d . . . . .
C11 C 0.34945(15) 0.52877(11) 0.53594(9) 0.0468(4) Uani 1 1 d . . . . .
H11 H 0.322783 0.523906 0.480089 0.056 Uiso 1 1 calc R U . . .
C10 C 0.37683(16) 0.61173(11) 0.56839(10) 0.0499(4) Uani 1 1 d . . . . .
H10 H 0.367685 0.662517 0.534945 0.060 Uiso 1 1 calc R U . . .
C18 C 0.33191(14) 0.36072(10) 0.55119(9) 0.0418(3) Uani 1 1 d . . . . .
C19 C 0.28918(16) 0.34682(12) 0.46730(10) 0.0523(4) Uani 1 1 d . . . . .
H19 H 0.278937 0.396188 0.432174 0.063 Uiso 1 1 calc R U . . .
C20 C 0.26263(18) 0.26259(13) 0.43674(11) 0.0616(5) Uani 1 1 d . . . . .
H20 H 0.234561 0.255164 0.381337 0.074 Uiso 1 1 calc R U . . .
C21 C 0.27736(18) 0.18801(13) 0.48802(12) 0.0621(5) Uani 1 1 d . . . . .
H21 H 0.259172 0.130707 0.466991 0.074 Uiso 1 1 calc R U . . .
C22 C 0.31860(17) 0.19874(11) 0.56944(11) 0.0551(4) Uani 1 1 d . . . . .
H22 H 0.328488 0.148188 0.603133 0.066 Uiso 1 1 calc R U . . .
C17 C 0.34657(14) 0.28470(10) 0.60369(9) 0.0437(3) Uani 1 1 d . . . . .
C7 C 0.45487(15) 0.39576(10) 0.81064(9) 0.0454(3) Uani 1 1 d . . . . .
C1 C 0.34636(15) 0.40685(9) 0.87050(9) 0.0442(3) Uani 1 1 d . . . . .
C6 C 0.3840(2) 0.41600(12) 0.95362(10) 0.0604(4) Uani 1 1 d . . . . .
H6 H 0.476418 0.417728 0.970998 0.072 Uiso 1 1 calc R U . . .
C5 C 0.2851(3) 0.42257(15) 1.01098(12) 0.0801(6) Uani 1 1 d . . . . .
H5 H 0.311047 0.428160 1.066871 0.096 Uiso 1 1 calc R U . . .
C4 C 0.1491(3) 0.42087(15) 0.98559(14) 0.0838(7) Uani 1 1 d . . . . .
H4 H 0.082747 0.424483 1.024464 0.101 Uiso 1 1 calc R U . . .
C3 C 0.1098(2) 0.41390(16) 0.90335(15) 0.0854(7) Uani 1 1 d . . . . .
H3 H 0.017181 0.413932 0.886430 0.102 Uiso 1 1 calc R U . . .
C2 C 0.20798(18) 0.40681(13) 0.84554(12) 0.0642(5) Uani 1 1 d . . . . .
H2 H 0.181243 0.401989 0.789701 0.077 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C8 1.420(2) . ?
O1 C9 1.3630(19) . ?
O4 C28 1.3558(18) . ?
O4 C31 1.426(2) . ?
O3 C24 1.2142(18) . ?
O2 C7 1.2133(18) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C14 1.369(2) . ?
C9 C10 1.397(2) . ?
C14 H14 0.9300 . ?
C14 C13 1.411(2) . ?
C13 C15 1.4407(19) . ?
C13 C12 1.4102(19) . ?
C15 C16 1.362(2) . ?
C15 C7 1.512(2) . ?
C16 C23 1.507(2) . ?
C16 C17 1.445(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.526(2) . ?
C24 C25 1.481(2) . ?
C25 C26 1.387(2) . ?
C25 C30 1.398(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(2) . ?
C28 C29 1.386(2) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C29 1.372(2) . ?
C29 H29 0.9300 . ?
C12 C11 1.411(2) . ?
C12 C18 1.449(2) . ?
C11 H11 0.9300 . ?
C11 C10 1.360(2) . ?
C10 H10 0.9300 . ?
C18 C19 1.414(2) . ?
C18 C17 1.416(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.365(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.366(2) . ?
C22 H22 0.9300 . ?
C22 C17 1.412(2) . ?
C7 C1 1.485(2) . ?
C1 C6 1.382(2) . ?
C1 C2 1.388(2) . ?
C6 H6 0.9300 . ?
C6 C5 1.380(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.368(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.369(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.381(3) . ?
C2 H2 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
C9 O1 C8 118.26(14) . . ?
C28 O4 C31 117.89(12) . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 C14 124.86(15) . . ?
O1 C9 C10 115.04(14) . . ?
C14 C9 C10 120.09(14) . . ?
C9 C14 H14 119.8 . . ?
C9 C14 C13 120.34(14) . . ?
C13 C14 H14 119.8 . . ?
C14 C13 C15 120.88(13) . . ?
C12 C13 C14 120.07(13) . . ?
C12 C13 C15 119.05(13) . . ?
C13 C15 C7 116.87(13) . . ?
C16 C15 C13 122.08(13) . . ?
C16 C15 C7 121.05(13) . . ?
C15 C16 C23 120.72(13) . . ?
C15 C16 C17 119.83(13) . . ?
C17 C16 C23 119.44(13) . . ?
C16 C23 H23A 108.8 . . ?
C16 C23 H23B 108.8 . . ?
C16 C23 C24 113.67(12) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
O3 C24 C23 120.77(14) . . ?
O3 C24 C25 121.03(14) . . ?
C25 C24 C23 118.20(12) . . ?
C26 C25 C24 122.95(13) . . ?
C26 C25 C30 117.72(14) . . ?
C30 C25 C24 119.33(13) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.58(13) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.47(14) . . ?
C28 C27 H27 120.3 . . ?
O4 C28 C27 124.35(14) . . ?
O4 C28 C29 115.63(13) . . ?
C27 C28 C29 120.02(14) . . ?
O4 C31 H31A 109.5 . . ?
O4 C31 H31B 109.5 . . ?
O4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C30 H30 119.3 . . ?
C29 C30 C25 121.31(14) . . ?
C29 C30 H30 119.3 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.87(13) . . ?
C30 C29 H29 120.1 . . ?
C13 C12 C11 117.33(13) . . ?
C13 C12 C18 119.61(13) . . ?
C11 C12 C18 123.06(13) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 C12 122.05(14) . . ?
C10 C11 H11 119.0 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.11(14) . . ?
C11 C10 H10 119.9 . . ?
C19 C18 C12 121.98(14) . . ?
C19 C18 C17 118.38(14) . . ?
C17 C18 C12 119.64(13) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.47(16) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.22(16) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.00(16) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C17 121.63(16) . . ?
C17 C22 H22 119.2 . . ?
C18 C17 C16 119.77(13) . . ?
C22 C17 C16 121.94(14) . . ?
C22 C17 C18 118.29(14) . . ?
O2 C7 C15 119.97(14) . . ?
O2 C7 C1 121.29(14) . . ?
C1 C7 C15 118.74(13) . . ?
C6 C1 C7 119.15(14) . . ?
C6 C1 C2 118.97(15) . . ?
C2 C1 C7 121.86(14) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.37(18) . . ?
C5 C6 H6 119.8 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 119.99(19) . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.47(19) . . ?
C3 C4 H4 119.8 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 119.9(2) . . ?
C2 C3 H3 120.0 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.21(18) . . ?
C3 C2 H2 119.9 . . ?

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
O1 C9 C14 C13 -179.93(14) . . . . ?
O1 C9 C10 C11 179.33(14) . . . . ?
O4 C28 C29 C30 -178.46(14) . . . . ?
O3 C24 C25 C26 175.89(16) . . . . ?
O3 C24 C25 C30 -3.1(2) . . . . ?
O2 C7 C1 C6 -4.2(2) . . . . ?
O2 C7 C1 C2 176.86(16) . . . . ?
C8 O1 C9 C14 8.7(2) . . . . ?
C8 O1 C9 C10 -171.60(16) . . . . ?
C9 C14 C13 C15 -179.79(13) . . . . ?
C9 C14 C13 C12 0.4(2) . . . . ?
C14 C9 C10 C11 -0.9(2) . . . . ?
C14 C13 C15 C16 -178.31(13) . . . . ?
C14 C13 C15 C7 0.88(19) . . . . ?
C14 C13 C12 C11 -0.54(19) . . . . ?
C14 C13 C12 C18 179.30(12) . . . . ?
C13 C15 C16 C23 178.22(12) . . . . ?
C13 C15 C16 C17 -1.4(2) . . . . ?
C13 C15 C7 O2 -86.15(18) . . . . ?
C13 C15 C7 C1 92.74(16) . . . . ?
C13 C12 C11 C10 0.0(2) . . . . ?
C13 C12 C18 C19 179.25(13) . . . . ?
C13 C12 C18 C17 -0.52(19) . . . . ?
C15 C13 C12 C11 179.62(12) . . . . ?
C15 C13 C12 C18 -0.54(19) . . . . ?
C15 C16 C23 C24 -104.82(16) . . . . ?
C15 C16 C17 C18 0.3(2) . . . . ?
C15 C16 C17 C22 -179.23(14) . . . . ?
C15 C7 C1 C6 176.89(14) . . . . ?
C15 C7 C1 C2 -2.0(2) . . . . ?
C16 C15 C7 O2 93.05(19) . . . . ?
C16 C15 C7 C1 -88.06(17) . . . . ?
C16 C23 C24 O3 5.3(2) . . . . ?
C16 C23 C24 C25 -175.05(13) . . . . ?
C23 C16 C17 C18 -179.35(12) . . . . ?
C23 C16 C17 C22 1.2(2) . . . . ?
C23 C24 C25 C26 -3.7(2) . . . . ?
C23 C24 C25 C30 177.31(14) . . . . ?
C24 C25 C26 C27 -177.27(14) . . . . ?
C24 C25 C30 C29 177.90(14) . . . . ?
C25 C26 C27 C28 -0.6(2) . . . . ?
C25 C30 C29 C28 -0.6(2) . . . . ?
C26 C25 C30 C29 -1.1(2) . . . . ?
C26 C27 C28 O4 179.07(14) . . . . ?
C26 C27 C28 C29 -1.2(2) . . . . ?
C27 C28 C29 C30 1.8(2) . . . . ?
C31 O4 C28 C27 -0.4(2) . . . . ?
C31 O4 C28 C29 179.88(15) . . . . ?
C30 C25 C26 C27 1.7(2) . . . . ?
C12 C13 C15 C16 1.5(2) . . . . ?
C12 C13 C15 C7 -179.28(12) . . . . ?
C12 C11 C10 C9 0.8(2) . . . . ?
C12 C18 C19 C20 -179.92(14) . . . . ?
C12 C18 C17 C16 0.68(19) . . . . ?
C12 C18 C17 C22 -179.82(13) . . . . ?
C11 C12 C18 C19 -0.9(2) . . . . ?
C11 C12 C18 C17 179.31(13) . . . . ?
C10 C9 C14 C13 0.4(2) . . . . ?
C18 C12 C11 C10 -179.86(14) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C19 C18 C17 C16 -179.10(13) . . . . ?
C19 C18 C17 C22 0.4(2) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C20 C21 C22 C17 0.3(3) . . . . ?
C21 C22 C17 C16 179.01(15) . . . . ?
C21 C22 C17 C18 -0.5(2) . . . . ?
C17 C16 C23 C24 74.79(18) . . . . ?
C17 C18 C19 C20 -0.1(2) . . . . ?
C7 C15 C16 C23 -0.9(2) . . . . ?
C7 C15 C16 C17 179.46(12) . . . . ?
C7 C1 C6 C5 -177.25(16) . . . . ?
C7 C1 C2 C3 177.56(17) . . . . ?
C1 C6 C5 C4 -0.6(3) . . . . ?
C6 C1 C2 C3 -1.4(3) . . . . ?
C6 C5 C4 C3 -0.9(4) . . . . ?
C5 C4 C3 C2 1.2(4) . . . . ?
C4 C3 C2 C1 -0.1(3) . . . . ?
C2 C1 C6 C5 1.7(3) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder with grease'
_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_gs_kg_dv_43h_0m
_database_code_depnum_ccdc_archive 'CCDC 2414273'
loop_
_audit_author_name
_audit_author_address
'Ramana babu'
;IITH
India
;
_audit_update_record             
;
2025-01-03 deposited with the CCDC.	2025-06-18 downloaded from the CCDC.
;
_audit_creation_date             2023-12-01
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H20 O3'
_chemical_formula_sum            'C25 H20 O3'
_chemical_formula_weight         368.41
_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'
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                   9.1486(5)
_cell_length_b                   10.1141(5)
_cell_length_c                   11.1933(6)
_cell_angle_alpha                76.519(2)
_cell_angle_beta                 83.021(2)
_cell_angle_gamma                69.176(2)
_cell_volume                     940.54(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6790
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.992
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1396 before and 0.0474 after correction.
The Ratio of minimum to maximum transmission is 0.8299.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.012
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9974
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.729
_diffrn_reflns_theta_min         2.201
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-IV Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                2379
_reflns_number_total             3918
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3918
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.027
_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)+(0.0690P)²+0.2026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1637
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C12(H12), C22(H22), C7(H7), C18(H18), C17(H17), C16(H16),
 C20(H20), C19(H19)
2.d Tetrahedral OH refined with riding coordinates:
 O1(H1)
2.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_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
O1 O 0.3867(2) 1.03526(17) 0.87385(15) 0.0767(5) Uani 1 1 d . . . . .
H1 H 0.367839 1.064880 0.938228 0.115 Uiso 1 1 calc R U . . .
O2 O 0.5386(2) 0.82949(17) 0.98027(14) 0.0749(5) Uani 1 1 d . . . . .
C1 C 0.9904(3) 0.8500(3) 0.6723(3) 0.0749(7) Uani 1 1 d . . . . .
H1A H 0.955310 0.936455 0.704893 0.112 Uiso 1 1 calc R U . . .
H1B H 1.060990 0.859785 0.602652 0.112 Uiso 1 1 calc R U . . .
H1C H 1.043312 0.769090 0.734345 0.112 Uiso 1 1 calc R U . . .
C2 C 0.8521(3) 0.8260(2) 0.6331(2) 0.0574(6) Uani 1 1 d . . . . .
C3 C 0.8179(3) 0.8564(2) 0.5103(2) 0.0610(6) Uani 1 1 d . . . . .
H3 H 0.882597 0.891674 0.450752 0.073 Uiso 1 1 calc R U . . .
C4 C 0.6912(3) 0.8356(2) 0.4746(2) 0.0556(6) Uani 1 1 d . . . . .
H4 H 0.672095 0.856678 0.391356 0.067 Uiso 1 1 calc R U . . .
C5 C 0.5893(2) 0.78318(19) 0.56059(18) 0.0456(5) Uani 1 1 d . . . . .
C11 C 0.4610(2) 0.74866(19) 0.52179(17) 0.0448(5) Uani 1 1 d . . . . .
C12 C 0.4072(2) 0.7979(2) 0.40653(18) 0.0532(5) Uani 1 1 d . . . . .
H12 H 0.439134 0.869428 0.353944 0.064 Uiso 1 1 calc R U . . .
C13 C 0.3038(2) 0.7444(2) 0.36263(19) 0.0526(5) Uani 1 1 d . . . . .
C22 C 0.2552(3) 0.7971(3) 0.2403(2) 0.0683(7) Uani 1 1 d . . . . .
H22 H 0.286455 0.870369 0.189963 0.082 Uiso 1 1 calc R U . . .
C21 C 0.1623(3) 0.7409(3) 0.1954(2) 0.0752(8) Uani 1 1 d . . . . .
O3 O 0.1226(2) 0.7982(3) 0.07486(16) 0.1182(9) Uani 1 1 d . . . . .
C23 C 0.0070(5) 0.7686(7) 0.0315(3) 0.198(3) Uani 1 1 d . . . . .
H23A H 0.042723 0.668490 0.026620 0.297 Uiso 1 1 calc R U . . .
H23B H -0.019107 0.827591 -0.048805 0.297 Uiso 1 1 calc R U . . .
H23C H -0.083870 0.788957 0.086152 0.297 Uiso 1 1 calc R U . . .
C25 C 0.4425(3) 0.8987(2) 0.89757(18) 0.0523(5) Uani 1 1 d . . . . .
C24 C 0.3858(3) 0.8202(2) 0.82608(19) 0.0537(5) Uani 1 1 d . . . . .
H24A H 0.331977 0.888645 0.755626 0.064 Uiso 1 1 calc R U . . .
H24B H 0.310281 0.782557 0.877328 0.064 Uiso 1 1 calc R U . . .
C8 C 0.5167(2) 0.6936(2) 0.77996(17) 0.0468(5) Uani 1 1 d . . . . .
H8 H 0.578774 0.630469 0.849898 0.056 Uiso 1 1 calc R U . . .
C6 C 0.6232(2) 0.7505(2) 0.68467(18) 0.0463(5) Uani 1 1 d . . . . .
C7 C 0.7530(3) 0.7723(2) 0.7188(2) 0.0543(5) Uani 1 1 d . . . . .
H7 H 0.774201 0.750029 0.801681 0.065 Uiso 1 1 calc R U . . .
C10 C 0.4008(2) 0.64684(19) 0.60742(17) 0.0414(5) Uani 1 1 d . . . . .
C9 C 0.4378(2) 0.6091(2) 0.73240(17) 0.0446(5) Uani 1 1 d . . . . .
C18 C 0.3890(3) 0.5053(2) 0.81126(19) 0.0556(6) Uani 1 1 d . . . . .
H18 H 0.416081 0.478134 0.893066 0.067 Uiso 1 1 calc R U . . .
C17 C 0.2991(3) 0.4403(2) 0.7697(2) 0.0617(6) Uani 1 1 d . . . . .
H17 H 0.268415 0.368757 0.823463 0.074 Uiso 1 1 calc R U . . .
C16 C 0.2559(3) 0.4811(2) 0.6506(2) 0.0541(5) Uani 1 1 d . . . . .
H16 H 0.193225 0.438730 0.625006 0.065 Uiso 1 1 calc R U . . .
C15 C 0.3036(2) 0.5850(2) 0.56607(18) 0.0447(5) Uani 1 1 d . . . . .
C14 C 0.2561(2) 0.6341(2) 0.43949(18) 0.0481(5) Uani 1 1 d . . . . .
C20 C 0.1167(3) 0.6303(3) 0.2695(2) 0.0720(7) Uani 1 1 d . . . . .
H20 H 0.055233 0.591231 0.238275 0.086 Uiso 1 1 calc R U . . .
C19 C 0.1622(3) 0.5785(3) 0.3891(2) 0.0605(6) Uani 1 1 d . . . . .
H19 H 0.130196 0.504899 0.437830 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.8200 . ?
O1 C25 1.264(2) . ?
O2 C25 1.256(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.501(3) . ?
C2 C3 1.387(3) . ?
C2 C7 1.390(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.369(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.404(3) . ?
C5 C11 1.474(3) . ?
C5 C6 1.397(3) . ?
C11 C12 1.355(3) . ?
C11 C10 1.448(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.425(3) . ?
C13 C22 1.413(3) . ?
C13 C14 1.408(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.371(4) . ?
C21 O3 1.375(3) . ?
C21 C20 1.389(4) . ?
O3 C23 1.365(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 C24 1.493(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C8 1.552(3) . ?
C8 H8 0.9800 . ?
C8 C6 1.509(3) . ?
C8 C9 1.510(3) . ?
C6 C7 1.393(3) . ?
C7 H7 0.9300 . ?
C10 C9 1.411(3) . ?
C10 C15 1.424(3) . ?
C9 C18 1.373(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.395(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.364(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.397(3) . ?
C15 C14 1.453(3) . ?
C14 C19 1.408(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.376(3) . ?
C19 H19 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
C25 O1 H1 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 C7 117.2(2) . . ?
C7 C2 C1 121.3(2) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.5(2) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.7(2) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C11 121.63(19) . . ?
C6 C5 C4 117.51(19) . . ?
C6 C5 C11 120.55(18) . . ?
C12 C11 C5 122.79(19) . . ?
C12 C11 C10 118.82(19) . . ?
C10 C11 C5 118.12(17) . . ?
C11 C12 H12 118.7 . . ?
C11 C12 C13 122.6(2) . . ?
C13 C12 H12 118.7 . . ?
C22 C13 C12 120.0(2) . . ?
C14 C13 C12 119.86(19) . . ?
C14 C13 C22 120.1(2) . . ?
C13 C22 H22 119.8 . . ?
C21 C22 C13 120.4(2) . . ?
C21 C22 H22 119.8 . . ?
C22 C21 O3 116.0(3) . . ?
C22 C21 C20 120.1(2) . . ?
O3 C21 C20 123.8(3) . . ?
C23 O3 C21 119.0(3) . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C25 C24 117.5(2) . . ?
O2 C25 O1 122.26(19) . . ?
O2 C25 C24 120.22(19) . . ?
C25 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C25 C24 C8 114.42(18) . . ?
H24A C24 H24B 107.6 . . ?
C8 C24 H24A 108.7 . . ?
C8 C24 H24B 108.7 . . ?
C24 C8 H8 108.6 . . ?
C6 C8 C24 110.33(16) . . ?
C6 C8 H8 108.6 . . ?
C6 C8 C9 113.26(16) . . ?
C9 C8 C24 107.39(16) . . ?
C9 C8 H8 108.6 . . ?
C5 C6 C8 119.15(18) . . ?
C7 C6 C5 119.81(19) . . ?
C7 C6 C8 121.04(18) . . ?
C2 C7 C6 122.3(2) . . ?
C2 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C9 C10 C11 120.05(18) . . ?
C9 C10 C15 119.74(18) . . ?
C15 C10 C11 120.21(17) . . ?
C10 C9 C8 119.30(17) . . ?
C18 C9 C8 120.77(17) . . ?
C18 C9 C10 119.66(18) . . ?
C9 C18 H18 119.7 . . ?
C9 C18 C17 120.5(2) . . ?
C17 C18 H18 119.7 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.4(2) . . ?
C16 C17 H17 119.8 . . ?
C17 C16 H16 119.3 . . ?
C17 C16 C15 121.5(2) . . ?
C15 C16 H16 119.3 . . ?
C10 C15 C14 118.93(18) . . ?
C16 C15 C10 118.04(18) . . ?
C16 C15 C14 123.02(19) . . ?
C13 C14 C15 119.00(19) . . ?
C13 C14 C19 117.60(19) . . ?
C19 C14 C15 123.4(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 C21 120.1(2) . . ?
C19 C20 H20 119.9 . . ?
C14 C19 H19 119.2 . . ?
C20 C19 C14 121.7(2) . . ?
C20 C19 H19 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
O1 C25 C24 C8 136.1(2) . . . . ?
O2 C25 C24 C8 -45.9(3) . . . . ?
C1 C2 C3 C4 -179.50(19) . . . . ?
C1 C2 C7 C6 179.34(19) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C2 C7 C6 -0.7(3) . . . . ?
C3 C4 C5 C11 -174.53(18) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C4 C5 C11 C12 -17.4(3) . . . . ?
C4 C5 C11 C10 156.62(18) . . . . ?
C4 C5 C6 C8 -179.85(17) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
C5 C11 C12 C13 168.47(17) . . . . ?
C5 C11 C10 C9 14.5(3) . . . . ?
C5 C11 C10 C15 -165.75(16) . . . . ?
C5 C6 C7 C2 0.0(3) . . . . ?
C11 C5 C6 C8 -6.2(3) . . . . ?
C11 C5 C6 C7 174.43(16) . . . . ?
C11 C12 C13 C22 -178.20(19) . . . . ?
C11 C12 C13 C14 -1.3(3) . . . . ?
C11 C10 C9 C8 10.3(3) . . . . ?
C11 C10 C9 C18 -175.66(18) . . . . ?
C11 C10 C15 C16 176.35(17) . . . . ?
C11 C10 C15 C14 -4.8(3) . . . . ?
C12 C11 C10 C9 -171.23(18) . . . . ?
C12 C11 C10 C15 8.5(3) . . . . ?
C12 C13 C22 C21 176.6(2) . . . . ?
C12 C13 C14 C15 5.0(3) . . . . ?
C12 C13 C14 C19 -175.90(18) . . . . ?
C13 C22 C21 O3 -179.3(2) . . . . ?
C13 C22 C21 C20 -0.8(4) . . . . ?
C13 C14 C19 C20 -0.7(3) . . . . ?
C22 C13 C14 C15 -178.08(18) . . . . ?
C22 C13 C14 C19 1.0(3) . . . . ?
C22 C21 O3 C23 -167.3(4) . . . . ?
C22 C21 C20 C19 1.2(4) . . . . ?
C21 C20 C19 C14 -0.5(4) . . . . ?
O3 C21 C20 C19 179.6(2) . . . . ?
C25 C24 C8 C6 -67.0(2) . . . . ?
C25 C24 C8 C9 169.11(16) . . . . ?
C24 C8 C6 C5 -91.0(2) . . . . ?
C24 C8 C6 C7 88.4(2) . . . . ?
C24 C8 C9 C10 90.4(2) . . . . ?
C24 C8 C9 C18 -83.6(2) . . . . ?
C8 C6 C7 C2 -179.29(18) . . . . ?
C8 C9 C18 C17 171.94(19) . . . . ?
C6 C5 C11 C12 169.27(18) . . . . ?
C6 C5 C11 C10 -16.7(3) . . . . ?
C6 C8 C9 C10 -31.6(2) . . . . ?
C6 C8 C9 C18 154.38(18) . . . . ?
C7 C2 C3 C4 0.6(3) . . . . ?
C10 C11 C12 C13 -5.5(3) . . . . ?
C10 C9 C18 C17 -2.0(3) . . . . ?
C10 C15 C14 C13 -1.9(3) . . . . ?
C10 C15 C14 C19 179.03(17) . . . . ?
C9 C8 C6 C5 29.4(2) . . . . ?
C9 C8 C6 C7 -151.24(18) . . . . ?
C9 C10 C15 C16 -3.9(3) . . . . ?
C9 C10 C15 C14 174.93(16) . . . . ?
C9 C18 C17 C16 -1.3(3) . . . . ?
C18 C17 C16 C15 2.0(3) . . . . ?
C17 C16 C15 C10 0.7(3) . . . . ?
C17 C16 C15 C14 -178.2(2) . . . . ?
C16 C15 C14 C13 176.91(19) . . . . ?
C16 C15 C14 C19 -2.2(3) . . . . ?
C15 C10 C9 C8 -169.42(16) . . . . ?
C15 C10 C9 C18 4.6(3) . . . . ?
C15 C14 C19 C20 178.43(19) . . . . ?
C14 C13 C22 C21 -0.4(3) . . . . ?
C20 C21 O3 C23 14.2(5) . . . . ?

_olex2_exptl_crystal_mounting_method 'Nylon loop used'
_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_gs_kg_dv35_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2414274'
loop_
_audit_author_name
_audit_author_address
'Ramana babu'
;IITH
India
;
_audit_update_record             
;
2025-01-03 deposited with the CCDC.	2025-06-18 downloaded from the CCDC.
;
_audit_creation_date             2023-11-28
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H18 Cl2 O2'
_chemical_formula_sum            'C25 H18 Cl2 O2'
_chemical_formula_weight         421.29
_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'
O O 0.0106 0.0060 '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'

_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                   9.6407(5)
_cell_length_b                   9.9098(5)
_cell_length_c                   12.2951(7)
_cell_angle_alpha                97.191(2)
_cell_angle_beta                 112.732(2)
_cell_angle_gamma                106.874(2)
_cell_volume                     998.56(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    133.00
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0976 before and 0.0755 after correction.
The Ratio of minimum to maximum transmission is 0.8047.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic whiteish colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.069
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30660
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.215
_diffrn_reflns_theta_min         2.230
_diffrn_ambient_temperature      133.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-IV Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                3844
_reflns_number_total             4445
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.053
_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)+(0.0353P)²+0.4588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0879
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C22(H22),
 C23(H23), C24(H24)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_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
Cl1 Cl 0.27252(5) 1.16199(4) 0.09184(4) 0.03148(11) Uani 1 1 d . . . . .
Cl2 Cl 0.05110(5) 0.57327(4) 0.89931(3) 0.02638(10) Uani 1 1 d . . . . .
O1 O 0.51080(13) 0.35979(11) 0.84550(10) 0.0262(2) Uani 1 1 d . . . . .
O2 O 0.25244(14) 0.23188(11) 0.70806(11) 0.0352(3) Uani 1 1 d . . . . .
C1 C 0.25883(17) 1.06818(15) 0.20060(13) 0.0195(3) Uani 1 1 d . . . . .
C2 C 0.15105(17) 0.92490(16) 0.16158(13) 0.0218(3) Uani 1 1 d . . . . .
H2 H 0.086736 0.877437 0.076697 0.026 Uiso 1 1 calc R U . . .
C3 C 0.13838(17) 0.85153(15) 0.24853(13) 0.0193(3) Uani 1 1 d . . . . .
H3 H 0.065647 0.752717 0.222537 0.023 Uiso 1 1 calc R U . . .
C4 C 0.23088(16) 0.92077(14) 0.37351(12) 0.0162(3) Uani 1 1 d . . . . .
C5 C 0.21038(15) 0.84588(14) 0.46698(12) 0.0158(3) Uani 1 1 d . . . . .
C6 C 0.23604(15) 0.70836(14) 0.47171(12) 0.0151(3) Uani 1 1 d . . . . .
C7 C 0.21323(15) 0.64774(14) 0.56244(12) 0.0152(3) Uani 1 1 d . . . . .
C8 C 0.22936(16) 0.51670(14) 0.58562(12) 0.0168(3) Uani 1 1 d . . . . .
C9 C 0.18951(16) 0.49277(14) 0.69322(12) 0.0171(3) Uani 1 1 d . . . . .
H9 H 0.092798 0.400632 0.665026 0.021 Uiso 1 1 calc R U . . .
C10 C 0.33165(17) 0.48588(14) 0.80386(13) 0.0205(3) Uani 1 1 d . . . . .
H10A H 0.431591 0.569320 0.823153 0.025 Uiso 1 1 calc R U . . .
H10B H 0.309443 0.494498 0.876077 0.025 Uiso 1 1 calc R U . . .
C11 C 0.35712(17) 0.34450(15) 0.77835(13) 0.0207(3) Uani 1 1 d . . . . .
C12 C 0.5484(2) 0.22823(18) 0.83143(15) 0.0287(3) Uani 1 1 d . . . . .
H12A H 0.664255 0.256446 0.850618 0.034 Uiso 1 1 calc R U . . .
H12B H 0.483482 0.168163 0.745361 0.034 Uiso 1 1 calc R U . . .
C13 C 0.5128(2) 0.13903(18) 0.91445(15) 0.0298(3) Uani 1 1 d . . . . .
H13A H 0.572286 0.200011 0.999267 0.045 Uiso 1 1 calc R U . . .
H13B H 0.546664 0.055432 0.907509 0.045 Uiso 1 1 calc R U . . .
H13C H 0.396430 0.103498 0.890687 0.045 Uiso 1 1 calc R U . . .
C14 C 0.35474(17) 1.13938(15) 0.32379(13) 0.0209(3) Uani 1 1 d . . . . .
H14 H 0.429664 1.237215 0.349198 0.025 Uiso 1 1 calc R U . . .
C15 C 0.33919(17) 1.06495(15) 0.40929(13) 0.0196(3) Uani 1 1 d . . . . .
H15 H 0.403646 1.113158 0.494024 0.024 Uiso 1 1 calc R U . . .
C16 C 0.16382(16) 0.90778(14) 0.54716(12) 0.0172(3) Uani 1 1 d . . . . .
H16 H 0.149196 0.997920 0.541911 0.021 Uiso 1 1 calc R U . . .
C17 C 0.13640(16) 0.84174(14) 0.63852(12) 0.0169(3) Uani 1 1 d . . . . .
C18 C 0.08038(17) 0.88763(15) 0.72165(13) 0.0199(3) Uani 1 1 d . . . . .
H18 H 0.058664 0.975248 0.723981 0.024 Uiso 1 1 calc R U . . .
C19 C 0.05743(17) 0.80387(15) 0.79965(13) 0.0210(3) Uani 1 1 d . . . . .
H19 H 0.019081 0.835166 0.854917 0.025 Uiso 1 1 calc R U . . .
C20 C 0.08916(16) 0.67317(15) 0.79985(12) 0.0188(3) Uani 1 1 d . . . . .
C21 C 0.14534(16) 0.62496(14) 0.72156(12) 0.0166(3) Uani 1 1 d . . . . .
C22 C 0.27367(17) 0.43966(15) 0.51196(13) 0.0200(3) Uani 1 1 d . . . . .
H22 H 0.285889 0.349881 0.522976 0.024 Uiso 1 1 calc R U . . .
C23 C 0.30043(17) 0.49831(15) 0.41940(13) 0.0209(3) Uani 1 1 d . . . . .
H23 H 0.331783 0.445772 0.368953 0.025 Uiso 1 1 calc R U . . .
C24 C 0.28343(16) 0.62812(14) 0.39827(12) 0.0180(3) Uani 1 1 d . . . . .
H24 H 0.303376 0.662927 0.335132 0.022 Uiso 1 1 calc R U . . .
C25 C 0.16507(15) 0.71232(14) 0.64348(12) 0.0159(3) Uani 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
Cl1 C1 1.7453(14) . ?
Cl2 C20 1.7461(14) . ?
O1 C11 1.3389(18) . ?
O1 C12 1.4585(18) . ?
O2 C11 1.2007(18) . ?
C1 C2 1.383(2) . ?
C1 C14 1.385(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.3961(19) . ?
C4 C5 1.4881(18) . ?
C4 C15 1.3953(19) . ?
C5 C6 1.4582(18) . ?
C5 C16 1.3783(19) . ?
C6 C7 1.3908(19) . ?
C6 C24 1.4164(18) . ?
C7 C8 1.4026(18) . ?
C7 C25 1.4101(18) . ?
C8 C9 1.5403(19) . ?
C8 C22 1.3787(19) . ?
C9 H9 1.0000 . ?
C9 C10 1.5394(19) . ?
C9 C21 1.5307(18) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.5069(19) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.504(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.3869(19) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.4398(19) . ?
C17 C18 1.4128(19) . ?
C17 C25 1.3919(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.415(2) . ?
C20 C21 1.3734(19) . ?
C21 C25 1.4003(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.416(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.3865(19) . ?
C24 H24 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 O1 C12 116.22(12) . . ?
C2 C1 Cl1 119.12(11) . . ?
C2 C1 C14 121.62(13) . . ?
C14 C1 Cl1 119.26(11) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 118.93(13) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.02(13) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 121.24(12) . . ?
C15 C4 C3 118.37(12) . . ?
C15 C4 C5 120.35(12) . . ?
C6 C5 C4 120.47(11) . . ?
C16 C5 C4 118.63(12) . . ?
C16 C5 C6 120.89(12) . . ?
C7 C6 C5 115.66(11) . . ?
C7 C6 C24 114.97(12) . . ?
C24 C6 C5 129.36(12) . . ?
C6 C7 C8 126.78(12) . . ?
C6 C7 C25 122.69(12) . . ?
C8 C7 C25 110.51(12) . . ?
C7 C8 C9 108.27(11) . . ?
C22 C8 C7 117.16(12) . . ?
C22 C8 C9 134.57(12) . . ?
C8 C9 H9 109.6 . . ?
C10 C9 C8 113.07(11) . . ?
C10 C9 H9 109.6 . . ?
C21 C9 C8 102.08(10) . . ?
C21 C9 H9 109.6 . . ?
C21 C9 C10 112.70(11) . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 C9 111.25(11) . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
O1 C11 C10 111.40(12) . . ?
O2 C11 O1 124.26(13) . . ?
O2 C11 C10 124.33(13) . . ?
O1 C12 H12A 109.4 . . ?
O1 C12 H12B 109.4 . . ?
O1 C12 C13 111.30(12) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 C14 H14 120.7 . . ?
C1 C14 C15 118.65(13) . . ?
C15 C14 H14 120.7 . . ?
C4 C15 H15 119.3 . . ?
C14 C15 C4 121.41(13) . . ?
C14 C15 H15 119.3 . . ?
C5 C16 H16 118.6 . . ?
C5 C16 C17 122.85(12) . . ?
C17 C16 H16 118.6 . . ?
C18 C17 C16 129.15(12) . . ?
C25 C17 C16 115.43(12) . . ?
C25 C17 C18 115.40(12) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.43(12) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 118.9 . . ?
C18 C19 C20 122.19(13) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 Cl2 118.47(11) . . ?
C21 C20 Cl2 121.04(11) . . ?
C21 C20 C19 120.48(12) . . ?
C20 C21 C9 135.90(12) . . ?
C20 C21 C25 115.31(12) . . ?
C25 C21 C9 108.76(11) . . ?
C8 C22 H22 121.0 . . ?
C8 C22 C23 118.04(12) . . ?
C23 C22 H22 121.0 . . ?
C22 C23 H23 118.2 . . ?
C24 C23 C22 123.67(12) . . ?
C24 C23 H23 118.2 . . ?
C6 C24 H24 120.3 . . ?
C23 C24 C6 119.38(13) . . ?
C23 C24 H24 120.3 . . ?
C17 C25 C7 122.44(12) . . ?
C17 C25 C21 127.17(12) . . ?
C21 C25 C7 110.33(12) . . ?

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
Cl1 C1 C2 C3 -178.81(11) . . . . ?
Cl1 C1 C14 C15 178.12(10) . . . . ?
Cl2 C20 C21 C9 0.0(2) . . . . ?
Cl2 C20 C21 C25 177.69(10) . . . . ?
C1 C2 C3 C4 0.8(2) . . . . ?
C1 C14 C15 C4 0.6(2) . . . . ?
C2 C1 C14 C15 -1.2(2) . . . . ?
C2 C3 C4 C5 176.13(12) . . . . ?
C2 C3 C4 C15 -1.3(2) . . . . ?
C3 C4 C5 C6 59.27(17) . . . . ?
C3 C4 C5 C16 -119.54(14) . . . . ?
C3 C4 C15 C14 0.6(2) . . . . ?
C4 C5 C6 C7 -179.85(11) . . . . ?
C4 C5 C6 C24 1.2(2) . . . . ?
C4 C5 C16 C17 178.22(12) . . . . ?
C5 C4 C15 C14 -176.86(12) . . . . ?
C5 C6 C7 C8 179.62(12) . . . . ?
C5 C6 C7 C25 1.30(18) . . . . ?
C5 C6 C24 C23 -179.96(13) . . . . ?
C5 C16 C17 C18 -176.17(14) . . . . ?
C5 C16 C17 C25 1.96(19) . . . . ?
C6 C5 C16 C17 -0.6(2) . . . . ?
C6 C7 C8 C9 -179.03(12) . . . . ?
C6 C7 C8 C22 0.6(2) . . . . ?
C6 C7 C25 C17 0.1(2) . . . . ?
C6 C7 C25 C21 177.63(12) . . . . ?
C7 C6 C24 C23 1.11(18) . . . . ?
C7 C8 C9 C10 -119.71(12) . . . . ?
C7 C8 C9 C21 1.63(13) . . . . ?
C7 C8 C22 C23 0.36(19) . . . . ?
C8 C7 C25 C17 -178.43(12) . . . . ?
C8 C7 C25 C21 -0.93(16) . . . . ?
C8 C9 C10 C11 -72.59(15) . . . . ?
C8 C9 C21 C20 175.65(15) . . . . ?
C8 C9 C21 C25 -2.18(14) . . . . ?
C8 C22 C23 C24 -0.5(2) . . . . ?
C9 C8 C22 C23 179.82(13) . . . . ?
C9 C10 C11 O1 153.80(12) . . . . ?
C9 C10 C11 O2 -27.2(2) . . . . ?
C9 C21 C25 C7 2.01(15) . . . . ?
C9 C21 C25 C17 179.37(13) . . . . ?
C10 C9 C21 C20 -62.8(2) . . . . ?
C10 C9 C21 C25 119.41(13) . . . . ?
C11 O1 C12 C13 -85.58(16) . . . . ?
C12 O1 C11 O2 -1.0(2) . . . . ?
C12 O1 C11 C10 177.96(12) . . . . ?
C14 C1 C2 C3 0.5(2) . . . . ?
C15 C4 C5 C6 -123.38(14) . . . . ?
C15 C4 C5 C16 57.82(18) . . . . ?
C16 C5 C6 C7 -1.07(18) . . . . ?
C16 C5 C6 C24 180.00(13) . . . . ?
C16 C17 C18 C19 177.80(13) . . . . ?
C16 C17 C25 C7 -1.74(19) . . . . ?
C16 C17 C25 C21 -178.80(12) . . . . ?
C17 C18 C19 C20 0.4(2) . . . . ?
C18 C17 C25 C7 176.65(12) . . . . ?
C18 C17 C25 C21 -0.4(2) . . . . ?
C18 C19 C20 Cl2 -178.37(11) . . . . ?
C18 C19 C20 C21 0.3(2) . . . . ?
C19 C20 C21 C9 -178.65(14) . . . . ?
C19 C20 C21 C25 -0.92(19) . . . . ?
C20 C21 C25 C7 -176.32(12) . . . . ?
C20 C21 C25 C17 1.0(2) . . . . ?
C21 C9 C10 C11 172.27(12) . . . . ?
C22 C8 C9 C10 60.8(2) . . . . ?
C22 C8 C9 C21 -177.86(15) . . . . ?
C22 C23 C24 C6 -0.3(2) . . . . ?
C24 C6 C7 C8 -1.30(19) . . . . ?
C24 C6 C7 C25 -179.61(12) . . . . ?
C25 C7 C8 C9 -0.55(15) . . . . ?
C25 C7 C8 C22 179.04(12) . . . . ?
C25 C17 C18 C19 -0.33(19) . . . . ?

_olex2_exptl_crystal_mounting_method 'Nylon loop used'
_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_gs_kg_3_61
_database_code_depnum_ccdc_archive 'CCDC 2414272'
loop_
_audit_author_name
_audit_author_address
'Ramana babu'
;IITH
India
;
_audit_update_record             
;
2025-01-03 deposited with the CCDC.	2025-06-18 downloaded from the CCDC.
;
_audit_creation_date             2024-07-30
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H16 O3'
_chemical_formula_sum            'C23 H16 O3'
_chemical_formula_weight         340.36
_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'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.961(2)
_cell_length_b                   15.645(5)
_cell_length_c                   13.670(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.538(10)
_cell_angle_gamma                90
_cell_volume                     1640.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8386
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.071
_cell_measurement_theta_min      2.604
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0868 before and 0.0675 after correction.
The Ratio of minimum to maximum transmission is 0.7799.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brownish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26379
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.193
_diffrn_reflns_theta_min         2.604
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-IV Photon II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2785
_reflns_number_total             3626
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3626
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.038
_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)+(0.0647P)²+0.2911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1290
_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:
 C3(H3), C5(H5), C9(H9), C12(H12), C13(H13), C15(H15), C16(H16), C21(H21),
 C22(H22), C23(H23)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_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
O1 O 0.28407(13) 0.11939(6) 0.59152(9) 0.0557(3) Uani 1 1 d . . . . .
O2 O 0.28097(13) 0.83706(6) 0.57003(8) 0.0499(3) Uani 1 1 d . . . . .
O3 O 0.87098(14) 0.69375(7) 0.68676(11) 0.0692(4) Uani 1 1 d . . . . .
C1 C 0.1045(2) 0.13433(10) 0.54425(15) 0.0653(5) Uani 1 1 d . . . . .
H1A H 0.092581 0.164476 0.481589 0.098 Uiso 1 1 calc R U . . .
H1B H 0.055389 0.167947 0.588479 0.098 Uiso 1 1 calc R U . . .
H1C H 0.044244 0.080667 0.530756 0.098 Uiso 1 1 calc R U . . .
C2 C 0.39029(18) 0.18937(8) 0.61319(10) 0.0376(3) Uani 1 1 d . . . . .
C3 C 0.33591(17) 0.27297(8) 0.59994(10) 0.0365(3) Uani 1 1 d . . . . .
H3 H 0.217931 0.285445 0.575003 0.044 Uiso 1 1 calc R U . . .
C4 C 0.45919(16) 0.34005(7) 0.62421(9) 0.0315(3) Uani 1 1 d . . . . .
C5 C 0.40349(15) 0.42691(7) 0.60874(9) 0.0320(3) Uani 1 1 d . . . . .
H5 H 0.284960 0.437971 0.583515 0.038 Uiso 1 1 calc R U . . .
C6 C 0.51622(15) 0.49472(7) 0.62927(8) 0.0293(3) Uani 1 1 d . . . . .
C7 C 0.45691(15) 0.58413(7) 0.61333(8) 0.0301(3) Uani 1 1 d . . . . .
C8 C 0.57637(16) 0.65179(7) 0.63396(9) 0.0328(3) Uani 1 1 d . . . . .
C9 C 0.52268(17) 0.73709(8) 0.61973(9) 0.0360(3) Uani 1 1 d . . . . .
H9 H 0.605045 0.780710 0.633424 0.043 Uiso 1 1 calc R U . . .
C10 C 0.34856(18) 0.75648(8) 0.58556(10) 0.0371(3) Uani 1 1 d . . . . .
C11 C 0.3989(2) 0.90706(9) 0.59199(13) 0.0540(4) Uani 1 1 d . . . . .
H11A H 0.479450 0.903085 0.550986 0.081 Uiso 1 1 calc R U . . .
H11B H 0.461964 0.905723 0.662474 0.081 Uiso 1 1 calc R U . . .
H11C H 0.335013 0.959667 0.577353 0.081 Uiso 1 1 calc R U . . .
C12 C 0.56764(18) 0.17071(8) 0.65214(10) 0.0389(3) Uani 1 1 d . . . . .
H12 H 0.603795 0.114070 0.661690 0.047 Uiso 1 1 calc R U . . .
C13 C 0.68805(17) 0.23476(8) 0.67625(10) 0.0368(3) Uani 1 1 d . . . . .
H13 H 0.805284 0.221058 0.702009 0.044 Uiso 1 1 calc R U . . .
C14 C 0.63784(16) 0.32153(7) 0.66278(9) 0.0319(3) Uani 1 1 d . . . . .
C15 C 0.22698(18) 0.68995(8) 0.56458(10) 0.0411(3) Uani 1 1 d . . . . .
H15 H 0.108777 0.702615 0.541685 0.049 Uiso 1 1 calc R U . . .
C16 C 0.27966(16) 0.60608(8) 0.57731(10) 0.0368(3) Uani 1 1 d . . . . .
H16 H 0.196390 0.562923 0.561784 0.044 Uiso 1 1 calc R U . . .
C17 C 0.76486(17) 0.63501(8) 0.67128(11) 0.0406(3) Uani 1 1 d . . . . .
C18 C 0.82188(16) 0.54524(8) 0.68902(10) 0.0372(3) Uani 1 1 d . . . . .
C19 C 0.69980(15) 0.47742(7) 0.66803(9) 0.0308(3) Uani 1 1 d . . . . .
C20 C 0.76085(16) 0.39176(8) 0.68585(9) 0.0332(3) Uani 1 1 d . . . . .
C21 C 0.94098(18) 0.37808(9) 0.72571(11) 0.0456(3) Uani 1 1 d . . . . .
H21 H 0.982407 0.322522 0.738867 0.055 Uiso 1 1 calc R U . . .
C22 C 1.05676(19) 0.44482(10) 0.74559(13) 0.0549(4) Uani 1 1 d . . . . .
H22 H 1.175248 0.434011 0.771555 0.066 Uiso 1 1 calc R U . . .
C23 C 0.99832(18) 0.52849(9) 0.72721(12) 0.0496(4) Uani 1 1 d . . . . .
H23 H 1.077797 0.573377 0.740566 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.4216(19) . ?
O1 C2 1.3665(16) . ?
O2 C10 1.3647(15) . ?
O2 C11 1.4214(18) . ?
O3 C17 1.2276(16) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.3744(17) . ?
C2 C12 1.3997(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.4142(17) . ?
C4 C5 1.4276(17) . ?
C4 C14 1.4081(18) . ?
C5 H5 0.9300 . ?
C5 C6 1.3691(17) . ?
C6 C7 1.4738(17) . ?
C6 C19 1.4404(17) . ?
C7 C8 1.4002(17) . ?
C7 C16 1.4068(17) . ?
C8 C9 1.3989(17) . ?
C8 C17 1.4733(19) . ?
C9 H9 0.9300 . ?
C9 C10 1.3729(19) . ?
C10 C15 1.3978(19) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.3647(19) . ?
C13 H13 0.9300 . ?
C13 C14 1.4132(17) . ?
C14 C20 1.4491(17) . ?
C15 H15 0.9300 . ?
C15 C16 1.3744(18) . ?
C16 H16 0.9300 . ?
C17 C18 1.4760(18) . ?
C18 C19 1.4153(17) . ?
C18 C23 1.3860(19) . ?
C19 C20 1.4242(17) . ?
C20 C21 1.4073(18) . ?
C21 H21 0.9300 . ?
C21 C22 1.371(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(2) . ?
C23 H23 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
C2 O1 C1 117.09(11) . . ?
C10 O2 C11 117.92(12) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 125.39(12) . . ?
O1 C2 C12 114.70(11) . . ?
C3 C2 C12 119.91(12) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.07(12) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.21(11) . . ?
C14 C4 C3 120.20(11) . . ?
C14 C4 C5 119.59(11) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 C4 123.14(11) . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C7 122.59(11) . . ?
C5 C6 C19 118.33(11) . . ?
C19 C6 C7 119.08(10) . . ?
C8 C7 C6 120.95(11) . . ?
C8 C7 C16 116.71(11) . . ?
C16 C7 C6 122.34(11) . . ?
C7 C8 C17 120.58(11) . . ?
C9 C8 C7 121.83(12) . . ?
C9 C8 C17 117.58(11) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.08(12) . . ?
C10 C9 H9 120.0 . . ?
O2 C10 C9 125.25(12) . . ?
O2 C10 C15 115.69(12) . . ?
C9 C10 C15 119.06(12) . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C12 H12 119.7 . . ?
C13 C12 C2 120.68(11) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.21(12) . . ?
C14 C13 H13 119.4 . . ?
C4 C14 C13 117.93(11) . . ?
C4 C14 C20 118.77(11) . . ?
C13 C14 C20 123.29(11) . . ?
C10 C15 H15 119.5 . . ?
C16 C15 C10 120.93(12) . . ?
C16 C15 H15 119.5 . . ?
C7 C16 H16 119.3 . . ?
C15 C16 C7 121.38(12) . . ?
C15 C16 H16 119.3 . . ?
O3 C17 C8 121.08(12) . . ?
O3 C17 C18 121.12(13) . . ?
C8 C17 C18 117.80(11) . . ?
C19 C18 C17 121.05(11) . . ?
C23 C18 C17 118.54(12) . . ?
C23 C18 C19 120.41(12) . . ?
C18 C19 C6 120.51(11) . . ?
C18 C19 C20 119.11(11) . . ?
C20 C19 C6 120.38(11) . . ?
C19 C20 C14 119.77(11) . . ?
C21 C20 C14 121.88(11) . . ?
C21 C20 C19 118.35(11) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.48(13) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.46(13) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 120.17(13) . . ?
C18 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?

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
O1 C2 C3 C4 -179.27(12) . . . . ?
O1 C2 C12 C13 179.49(12) . . . . ?
O2 C10 C15 C16 179.95(12) . . . . ?
O3 C17 C18 C19 -177.93(14) . . . . ?
O3 C17 C18 C23 2.3(2) . . . . ?
C1 O1 C2 C3 5.1(2) . . . . ?
C1 O1 C2 C12 -175.13(14) . . . . ?
C2 C3 C4 C5 178.82(11) . . . . ?
C2 C3 C4 C14 -0.53(19) . . . . ?
C2 C12 C13 C14 0.0(2) . . . . ?
C3 C2 C12 C13 -0.7(2) . . . . ?
C3 C4 C5 C6 -179.04(11) . . . . ?
C3 C4 C14 C13 -0.13(18) . . . . ?
C3 C4 C14 C20 179.36(11) . . . . ?
C4 C5 C6 C7 -179.76(10) . . . . ?
C4 C5 C6 C19 0.19(18) . . . . ?
C4 C14 C20 C19 -0.81(17) . . . . ?
C4 C14 C20 C21 179.23(12) . . . . ?
C5 C4 C14 C13 -179.48(11) . . . . ?
C5 C4 C14 C20 0.01(17) . . . . ?
C5 C6 C7 C8 -179.16(11) . . . . ?
C5 C6 C7 C16 1.01(18) . . . . ?
C5 C6 C19 C18 179.06(11) . . . . ?
C5 C6 C19 C20 -1.01(17) . . . . ?
C6 C7 C8 C9 -179.74(10) . . . . ?
C6 C7 C8 C17 0.58(18) . . . . ?
C6 C7 C16 C15 178.91(11) . . . . ?
C6 C19 C20 C14 1.32(17) . . . . ?
C6 C19 C20 C21 -178.72(11) . . . . ?
C7 C6 C19 C18 -0.99(17) . . . . ?
C7 C6 C19 C20 178.94(10) . . . . ?
C7 C8 C9 C10 0.63(19) . . . . ?
C7 C8 C17 O3 177.84(13) . . . . ?
C7 C8 C17 C18 -1.90(19) . . . . ?
C8 C7 C16 C15 -0.93(18) . . . . ?
C8 C9 C10 O2 179.21(11) . . . . ?
C8 C9 C10 C15 -0.55(19) . . . . ?
C8 C17 C18 C19 1.81(19) . . . . ?
C8 C17 C18 C23 -177.97(13) . . . . ?
C9 C8 C17 O3 -1.9(2) . . . . ?
C9 C8 C17 C18 178.41(11) . . . . ?
C9 C10 C15 C16 -0.3(2) . . . . ?
C10 C15 C16 C7 1.0(2) . . . . ?
C11 O2 C10 C9 -0.9(2) . . . . ?
C11 O2 C10 C15 178.89(12) . . . . ?
C12 C2 C3 C4 0.94(19) . . . . ?
C12 C13 C14 C4 0.38(18) . . . . ?
C12 C13 C14 C20 -179.09(11) . . . . ?
C13 C14 C20 C19 178.65(11) . . . . ?
C13 C14 C20 C21 -1.30(19) . . . . ?
C14 C4 C5 C6 0.30(18) . . . . ?
C14 C20 C21 C22 178.80(13) . . . . ?
C16 C7 C8 C9 0.11(18) . . . . ?
C16 C7 C8 C17 -179.58(11) . . . . ?
C17 C8 C9 C10 -179.67(12) . . . . ?
C17 C18 C19 C6 -0.38(19) . . . . ?
C17 C18 C19 C20 179.69(11) . . . . ?
C17 C18 C23 C22 179.53(14) . . . . ?
C18 C19 C20 C14 -178.74(11) . . . . ?
C18 C19 C20 C21 1.21(18) . . . . ?
C19 C6 C7 C8 0.89(16) . . . . ?
C19 C6 C7 C16 -178.94(11) . . . . ?
C19 C18 C23 C22 -0.3(2) . . . . ?
C19 C20 C21 C22 -1.2(2) . . . . ?
C20 C21 C22 C23 0.4(2) . . . . ?
C21 C22 C23 C18 0.3(2) . . . . ?
C23 C18 C19 C6 179.40(12) . . . . ?
C23 C18 C19 C20 -0.53(19) . . . . ?

_olex2_exptl_crystal_mounting_method 'Nylon loop used'
_olex2_submission_special_instructions 'No special instructions were received'
