# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_Trip-chrom
_database_code_depnum_ccdc_archive 'CCDC 1979544'
loop_
_audit_author_name
_audit_author_address
'KANYASHREE JANA'
;INDIAN INSTITUTE OF TECHNOLOGY KANPUR
India
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2021-12-13 downloaded from the CCDC.
;
_audit_creation_date             2019-12-12
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
kanya@iitk.ac.in
moorthy@iitk.ac.in
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H24 O'
_chemical_formula_sum            'C35 H24 O'
_chemical_formula_weight         460.54
_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                   8.858(4)
_cell_length_b                   14.662(6)
_cell_length_c                   18.902(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.093(13)
_cell_angle_gamma                90
_cell_volume                     2400.6(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2860
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1648
_diffrn_reflns_av_unetI/netI     0.1585
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17484
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.204
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1967
_reflns_number_total             4237
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1746
_refine_ls_R_factor_gt           0.0730
_refine_ls_restrained_S_all      0.960
_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)+(0.1155P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1756
_refine_ls_wR_factor_ref         0.2308
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C6(H6), C32(H32), C20(H20), C13(H13), C3(H3), C4(H4), C22(H22),
 C36(H36), C35(H35), C23(H23), C30(H30), C34(H34), C27(H27), C33(H33), C29(H29),
  C10(H10), C26(H26), C28(H28), C21(H21), C11(H11), C12(H12)
;
_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 0.5494(3) 0.67915(18) 0.54165(14) 0.0297(8) Uani 1 1 d . . . . .
C17 C 0.7468(4) 0.5742(3) 0.5849(2) 0.0238(10) Uani 1 1 d . . . . .
H17 H 0.709492 0.537628 0.543434 0.029 Uiso 1 1 calc R U . . .
C6 C 0.8537(4) 0.6806(3) 0.7069(2) 0.0245(10) Uani 1 1 d . . . . .
H6 H 0.890491 0.716900 0.748573 0.029 Uiso 1 1 calc R U . . .
C14 C 0.9205(5) 0.4102(3) 0.7089(2) 0.0256(11) Uani 1 1 d . . . . .
C18 C 0.6791(4) 0.6569(3) 0.5928(2) 0.0242(10) Uani 1 1 d . . . . .
C25 C 0.5639(4) 0.8187(3) 0.4762(2) 0.0263(10) Uani 1 1 d . . . . .
C5 C 0.7293(5) 0.7117(3) 0.6537(2) 0.0268(10) Uani 1 1 d . . . . .
C16 C 0.8690(4) 0.5446(3) 0.6375(2) 0.0247(10) Uani 1 1 d . . . . .
C19 C 1.1240(5) 0.4730(3) 0.6522(2) 0.0243(10) Uani 1 1 d . . . . .
C32 C 0.2326(5) 0.8291(3) 0.4676(2) 0.0279(11) Uani 1 1 d . . . . .
H32 H 0.283672 0.876809 0.447871 0.033 Uiso 1 1 calc R U . . .
C24 C 1.1781(5) 0.5259(3) 0.7143(2) 0.0255(11) Uani 1 1 d . . . . .
C20 C 1.2254(5) 0.4448(3) 0.6102(2) 0.0269(11) Uani 1 1 d . . . . .
H20 H 1.189270 0.409694 0.567771 0.032 Uiso 1 1 calc R U . . .
C15 C 0.9503(5) 0.4546(3) 0.6397(2) 0.0269(11) Uani 1 1 d . . . . .
H15 H 0.911467 0.416817 0.595604 0.032 Uiso 1 1 calc R U . . .
C13 C 0.8380(5) 0.3312(3) 0.7134(2) 0.0317(11) Uani 1 1 d . . . . .
H13 H 0.798895 0.296303 0.671182 0.038 Uiso 1 1 calc R U . . .
C3 C 0.5325(5) 0.8230(3) 0.6064(2) 0.0294(11) Uani 1 1 d . . . . .
H3 H 0.474672 0.875682 0.612983 0.035 Uiso 1 1 calc R U . . .
C4 C 0.6446(5) 0.7951(3) 0.6598(2) 0.0291(11) Uani 1 1 d . . . . .
H4 H 0.669954 0.830304 0.702883 0.035 Uiso 1 1 calc R U . . .
C31 C 0.3179(5) 0.7646(3) 0.5114(2) 0.0264(11) Uani 1 1 d . . . . .
C8 C 1.0501(5) 0.5508(3) 0.7542(2) 0.0269(11) Uani 1 1 d . . . . .
H8 H 1.088658 0.588319 0.798424 0.032 Uiso 1 1 calc R U . . .
C22 C 1.4344(5) 0.5194(3) 0.6921(2) 0.0348(12) Uani 1 1 d . . . . .
H22 H 1.540704 0.534910 0.705633 0.042 Uiso 1 1 calc R U . . .
C9 C 0.9778(5) 0.4618(3) 0.7708(2) 0.0285(11) Uani 1 1 d . . . . .
C7 C 0.9226(5) 0.5988(3) 0.6996(2) 0.0260(10) Uani 1 1 d . . . . .
C36 C 0.2411(5) 0.6940(3) 0.5387(2) 0.0316(11) Uani 1 1 d . . . . .
H36 H 0.298757 0.648479 0.568428 0.038 Uiso 1 1 calc R U . . .
C35 C 0.0810(5) 0.6897(3) 0.5226(2) 0.0301(11) Uani 1 1 d . . . . .
H35 H 0.029562 0.641519 0.541502 0.036 Uiso 1 1 calc R U . . .
C23 C 1.3320(5) 0.5486(3) 0.7345(2) 0.0320(12) Uani 1 1 d . . . . .
H23 H 1.368204 0.583683 0.776873 0.038 Uiso 1 1 calc R U . . .
C30 C 0.5515(5) 0.7750(3) 0.4092(2) 0.0282(11) Uani 1 1 d . . . . .
H30 H 0.499744 0.718051 0.401225 0.034 Uiso 1 1 calc R U . . .
C34 C -0.0035(5) 0.7555(3) 0.4793(2) 0.0346(12) Uani 1 1 d . . . . .
H34 H -0.113116 0.752743 0.468532 0.041 Uiso 1 1 calc R U . . .
C2 C 0.4942(5) 0.7721(3) 0.5343(2) 0.0281(11) Uani 1 1 d . . . . .
C27 C 0.6988(5) 0.9407(3) 0.4299(2) 0.0345(12) Uani 1 1 d . . . . .
H27 H 0.747789 0.998610 0.436858 0.041 Uiso 1 1 calc R U . . .
C33 C 0.0714(5) 0.8251(3) 0.4518(2) 0.0353(12) Uani 1 1 d . . . . .
H33 H 0.013300 0.870487 0.422046 0.042 Uiso 1 1 calc R U . . .
C29 C 0.6131(5) 0.8132(3) 0.3544(2) 0.0339(12) Uani 1 1 d . . . . .
H29 H 0.604143 0.782122 0.309640 0.041 Uiso 1 1 calc R U . . .
C10 C 0.9559(5) 0.4320(3) 0.8376(2) 0.0331(12) Uani 1 1 d . . . . .
H10 H 0.997775 0.465567 0.880168 0.040 Uiso 1 1 calc R U . . .
C26 C 0.6392(5) 0.9018(3) 0.4861(2) 0.0328(12) Uani 1 1 d . . . . .
H26 H 0.650602 0.932581 0.531078 0.039 Uiso 1 1 calc R U . . .
C28 C 0.6875(5) 0.8964(3) 0.3650(2) 0.0365(12) Uani 1 1 d . . . . .
H28 H 0.730415 0.922748 0.327720 0.044 Uiso 1 1 calc R U . . .
C21 C 1.3817(5) 0.4682(3) 0.6304(2) 0.0347(12) Uani 1 1 d . . . . .
H21 H 1.451787 0.448771 0.601712 0.042 Uiso 1 1 calc R U . . .
C11 C 0.8722(6) 0.3524(3) 0.8420(3) 0.0412(13) Uani 1 1 d . . . . .
H11 H 0.856322 0.332131 0.887604 0.049 Uiso 1 1 calc R U . . .
C12 C 0.8126(5) 0.3032(3) 0.7807(3) 0.0389(12) Uani 1 1 d . . . . .
H12 H 0.753756 0.249739 0.784066 0.047 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 C18 1.377(4) . ?
O1 C2 1.445(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(5) . ?
C17 C16 1.377(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.403(5) . ?
C6 C7 1.365(5) . ?
C14 C15 1.534(6) . ?
C14 C13 1.382(6) . ?
C14 C9 1.396(6) . ?
C18 C5 1.398(5) . ?
C25 C30 1.402(5) . ?
C25 C2 1.530(6) . ?
C25 C26 1.382(6) . ?
C5 C4 1.452(6) . ?
C16 C15 1.499(6) . ?
C16 C7 1.414(6) . ?
C19 C24 1.404(5) . ?
C19 C20 1.381(6) . ?
C19 C15 1.531(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.375(5) . ?
C32 C33 1.398(6) . ?
C24 C8 1.531(6) . ?
C24 C23 1.378(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(6) . ?
C15 H15 1.0000 . ?
C13 H13 0.9500 . ?
C13 C12 1.400(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.324(5) . ?
C3 C2 1.528(6) . ?
C4 H4 0.9500 . ?
C31 C36 1.396(6) . ?
C31 C2 1.534(6) . ?
C8 H8 1.0000 . ?
C8 C9 1.515(6) . ?
C8 C7 1.533(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(6) . ?
C22 C21 1.383(6) . ?
C9 C10 1.387(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.388(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.379(6) . ?
C23 H23 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.385(6) . ?
C34 H34 0.9500 . ?
C34 C33 1.378(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.402(6) . ?
C27 C28 1.373(6) . ?
C33 H33 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.382(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(6) . ?
C26 H26 0.9500 . ?
C28 H28 0.9500 . ?
C21 H21 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.373(6) . ?
C12 H12 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
C18 O1 C2 120.5(3) . . ?
C18 C17 H17 120.2 . . ?
C18 C17 C16 119.6(4) . . ?
C16 C17 H17 120.2 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C7 C6 C5 120.9(4) . . ?
C13 C14 C15 126.5(4) . . ?
C13 C14 C9 120.5(4) . . ?
C9 C14 C15 112.8(4) . . ?
O1 C18 C5 121.1(4) . . ?
C17 C18 O1 116.8(4) . . ?
C17 C18 C5 121.8(4) . . ?
C30 C25 C2 118.5(4) . . ?
C26 C25 C30 118.0(4) . . ?
C26 C25 C2 123.5(4) . . ?
C6 C5 C4 123.9(4) . . ?
C18 C5 C6 118.0(4) . . ?
C18 C5 C4 118.0(4) . . ?
C17 C16 C15 126.7(4) . . ?
C17 C16 C7 119.9(4) . . ?
C7 C16 C15 113.3(4) . . ?
C24 C19 C15 112.5(4) . . ?
C20 C19 C24 119.8(4) . . ?
C20 C19 C15 127.7(4) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.5(4) . . ?
C33 C32 H32 119.8 . . ?
C19 C24 C8 112.7(3) . . ?
C23 C24 C19 120.6(4) . . ?
C23 C24 C8 126.7(4) . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(4) . . ?
C21 C20 H20 120.2 . . ?
C14 C15 H15 112.7 . . ?
C16 C15 C14 103.2(3) . . ?
C16 C15 C19 108.1(3) . . ?
C16 C15 H15 112.7 . . ?
C19 C15 C14 106.9(3) . . ?
C19 C15 H15 112.7 . . ?
C14 C13 H13 120.4 . . ?
C14 C13 C12 119.3(4) . . ?
C12 C13 H13 120.4 . . ?
C4 C3 H3 119.3 . . ?
C4 C3 C2 121.4(4) . . ?
C2 C3 H3 119.3 . . ?
C5 C4 H4 119.5 . . ?
C3 C4 C5 121.1(4) . . ?
C3 C4 H4 119.5 . . ?
C32 C31 C36 119.0(4) . . ?
C32 C31 C2 121.2(4) . . ?
C36 C31 C2 119.7(4) . . ?
C24 C8 H8 112.6 . . ?
C24 C8 C7 107.2(3) . . ?
C9 C8 C24 106.6(3) . . ?
C9 C8 H8 112.6 . . ?
C9 C8 C7 104.6(3) . . ?
C7 C8 H8 112.6 . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(4) . . ?
C14 C9 C8 112.8(4) . . ?
C10 C9 C14 119.7(4) . . ?
C10 C9 C8 127.4(4) . . ?
C6 C7 C16 119.9(4) . . ?
C6 C7 C8 128.1(4) . . ?
C16 C7 C8 111.8(4) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.5(4) . . ?
C35 C36 H36 119.7 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 H35 120.0 . . ?
C24 C23 C22 119.4(4) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C30 H30 119.3 . . ?
C29 C30 C25 121.4(4) . . ?
C29 C30 H30 119.3 . . ?
C35 C34 H34 120.1 . . ?
C33 C34 C35 119.8(4) . . ?
C33 C34 H34 120.1 . . ?
O1 C2 C25 108.1(3) . . ?
O1 C2 C3 111.5(3) . . ?
O1 C2 C31 105.3(3) . . ?
C25 C2 C31 111.7(3) . . ?
C3 C2 C25 112.0(3) . . ?
C3 C2 C31 108.0(3) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C28 C27 C26 121.0(4) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(4) . . ?
C34 C33 H33 119.9 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 119.9(4) . . ?
C28 C29 H29 120.0 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.7(4) . . ?
C11 C10 H10 120.1 . . ?
C25 C26 C27 120.2(4) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C27 C28 C29 119.4(4) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 H21 119.9 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.4(4) . . ?
C11 C12 H12 119.8 . . ?

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 C18 C5 C6 174.2(4) . . . . ?
O1 C18 C5 C4 -2.6(6) . . . . ?
C17 C18 C5 C6 0.9(6) . . . . ?
C17 C18 C5 C4 -176.0(4) . . . . ?
C17 C16 C15 C14 -117.7(4) . . . . ?
C17 C16 C15 C19 129.3(4) . . . . ?
C17 C16 C7 C6 -0.4(6) . . . . ?
C17 C16 C7 C8 175.5(4) . . . . ?
C6 C5 C4 C3 177.0(4) . . . . ?
C14 C13 C12 C11 -1.6(7) . . . . ?
C14 C9 C10 C11 -2.3(6) . . . . ?
C18 O1 C2 C25 93.5(4) . . . . ?
C18 O1 C2 C3 -30.1(5) . . . . ?
C18 O1 C2 C31 -146.9(3) . . . . ?
C18 C17 C16 C15 176.4(4) . . . . ?
C18 C17 C16 C7 0.8(6) . . . . ?
C18 C5 C4 C3 -6.3(6) . . . . ?
C25 C30 C29 C28 -0.6(6) . . . . ?
C5 C6 C7 C16 0.3(6) . . . . ?
C5 C6 C7 C8 -174.8(4) . . . . ?
C16 C17 C18 O1 -174.6(4) . . . . ?
C16 C17 C18 C5 -1.0(6) . . . . ?
C19 C24 C8 C9 55.9(4) . . . . ?
C19 C24 C8 C7 -55.7(4) . . . . ?
C19 C24 C23 C22 0.8(6) . . . . ?
C19 C20 C21 C22 -0.1(6) . . . . ?
C32 C31 C36 C35 -1.0(6) . . . . ?
C32 C31 C2 O1 -148.4(4) . . . . ?
C32 C31 C2 C25 -31.3(5) . . . . ?
C32 C31 C2 C3 92.3(5) . . . . ?
C24 C19 C20 C21 0.8(6) . . . . ?
C24 C19 C15 C14 -55.5(4) . . . . ?
C24 C19 C15 C16 55.0(4) . . . . ?
C24 C8 C9 C14 -57.4(4) . . . . ?
C24 C8 C9 C10 127.0(4) . . . . ?
C24 C8 C7 C6 -128.7(5) . . . . ?
C24 C8 C7 C16 55.9(5) . . . . ?
C20 C19 C24 C8 -179.9(4) . . . . ?
C20 C19 C24 C23 -1.2(6) . . . . ?
C20 C19 C15 C14 125.1(4) . . . . ?
C20 C19 C15 C16 -124.3(4) . . . . ?
C15 C14 C13 C12 -175.7(4) . . . . ?
C15 C14 C9 C8 2.2(5) . . . . ?
C15 C14 C9 C10 178.2(4) . . . . ?
C15 C16 C7 C6 -176.6(4) . . . . ?
C15 C16 C7 C8 -0.7(5) . . . . ?
C15 C19 C24 C8 0.7(5) . . . . ?
C15 C19 C24 C23 179.4(4) . . . . ?
C15 C19 C20 C21 -179.9(4) . . . . ?
C13 C14 C15 C16 116.2(4) . . . . ?
C13 C14 C15 C19 -129.9(4) . . . . ?
C13 C14 C9 C8 -173.9(4) . . . . ?
C13 C14 C9 C10 2.1(6) . . . . ?
C4 C3 C2 O1 21.2(6) . . . . ?
C4 C3 C2 C25 -100.1(5) . . . . ?
C4 C3 C2 C31 136.4(4) . . . . ?
C31 C32 C33 C34 -0.9(6) . . . . ?
C31 C36 C35 C34 0.2(6) . . . . ?
C8 C24 C23 C22 179.4(4) . . . . ?
C8 C9 C10 C11 173.1(4) . . . . ?
C9 C14 C15 C16 -59.6(4) . . . . ?
C9 C14 C15 C19 54.3(4) . . . . ?
C9 C14 C13 C12 -0.1(6) . . . . ?
C9 C8 C7 C6 118.4(5) . . . . ?
C9 C8 C7 C16 -57.1(4) . . . . ?
C9 C10 C11 C12 0.6(7) . . . . ?
C7 C6 C5 C18 -0.5(6) . . . . ?
C7 C6 C5 C4 176.1(4) . . . . ?
C7 C16 C15 C14 58.1(4) . . . . ?
C7 C16 C15 C19 -54.8(5) . . . . ?
C7 C8 C9 C14 55.9(4) . . . . ?
C7 C8 C9 C10 -119.7(5) . . . . ?
C36 C31 C2 O1 35.2(5) . . . . ?
C36 C31 C2 C25 152.3(4) . . . . ?
C36 C31 C2 C3 -84.1(5) . . . . ?
C36 C35 C34 C33 0.3(7) . . . . ?
C35 C34 C33 C32 0.1(7) . . . . ?
C23 C24 C8 C9 -122.8(4) . . . . ?
C23 C24 C8 C7 125.6(4) . . . . ?
C23 C22 C21 C20 -0.2(6) . . . . ?
C30 C25 C2 O1 50.5(5) . . . . ?
C30 C25 C2 C3 173.8(3) . . . . ?
C30 C25 C2 C31 -64.9(5) . . . . ?
C30 C25 C26 C27 0.8(6) . . . . ?
C30 C29 C28 C27 -0.3(6) . . . . ?
C2 O1 C18 C17 -164.0(4) . . . . ?
C2 O1 C18 C5 22.3(6) . . . . ?
C2 C25 C30 C29 -179.5(4) . . . . ?
C2 C25 C26 C27 -179.3(4) . . . . ?
C2 C3 C4 C5 -3.9(7) . . . . ?
C2 C31 C36 C35 175.5(4) . . . . ?
C33 C32 C31 C36 1.3(6) . . . . ?
C33 C32 C31 C2 -175.1(4) . . . . ?
C10 C11 C12 C13 1.4(7) . . . . ?
C26 C25 C30 C29 0.3(6) . . . . ?
C26 C25 C2 O1 -129.3(4) . . . . ?
C26 C25 C2 C3 -6.1(5) . . . . ?
C26 C25 C2 C31 115.2(4) . . . . ?
C26 C27 C28 C29 1.5(6) . . . . ?
C28 C27 C26 C25 -1.8(6) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
