# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1_232_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2269423'
loop_
_audit_author_name
_audit_author_address
'Ms. Komal Goel'
;IIT Hyderabad
India
;
_audit_update_record             
;
2023-06-13 deposited with the CCDC.	2023-08-14 downloaded from the CCDC.
;
_audit_creation_date             2023-05-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26.569 H22.707 O2'
_chemical_formula_sum            'C26.57 H22.71 O2'
_chemical_formula_weight         373.99
_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                   13.9007(14)
_cell_length_b                   8.9383(8)
_cell_length_c                   16.3695(16)
_cell_angle_alpha                90
_cell_angle_beta                 100.127(3)
_cell_angle_gamma                90
_cell_volume                     2002.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4268
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.96
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6143
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1470 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.8238.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             793
_exptl_crystal_preparation       Acetonitrile
_exptl_crystal_recrystallization_method CH2Cl2
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19402
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.071
_diffrn_reflns_theta_min         2.115
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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                2233
_reflns_number_total             4376
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.0771
_refine_ls_restrained_S_all      1.071
_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)+(0.1535P)²+0.1434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2323
_refine_ls_wR_factor_ref         0.2790
_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. Others
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
 Fixed Sof: C27(0.98) H27A(0.98) H27B(0.98) H27C(0.98)
3.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22)
3.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.16715(18) 0.7192(3) 0.51986(15) 0.0926(8) Uani 1 1 d . . . . .
C1 C 0.2742(2) 0.3194(3) 0.39172(17) 0.0613(8) Uani 1 1 d . . . . .
O2 O 0.1284(3) 0.4869(4) 0.4958(3) 0.194(2) Uani 1 1 d . . . . .
C2 C 0.2074(2) 0.2271(4) 0.4211(2) 0.0736(9) Uani 1 1 d . . . . .
H2 H 0.166310 0.265739 0.455007 0.088 Uiso 1 1 calc R U . . .
C3 C 0.2026(3) 0.0770(4) 0.3994(2) 0.0823(10) Uani 1 1 d . . . . .
H3 H 0.158261 0.014534 0.419159 0.099 Uiso 1 1 calc R U . . .
C4 C 0.2626(3) 0.0202(4) 0.3492(2) 0.0806(10) Uani 1 1 d . . . . .
H4 H 0.257963 -0.080430 0.334612 0.097 Uiso 1 1 calc R U . . .
C5 C 0.3295(3) 0.1090(4) 0.32002(19) 0.0710(9) Uani 1 1 d . . . . .
H5 H 0.370229 0.068775 0.286266 0.085 Uiso 1 1 calc R U . . .
C6 C 0.3360(2) 0.2588(3) 0.34114(16) 0.0599(8) Uani 1 1 d . . . . .
C7 C 0.4066(2) 0.3745(3) 0.32602(16) 0.0566(7) Uani 1 1 d . . . . .
C8 C 0.4883(2) 0.3443(3) 0.28135(17) 0.0613(8) Uani 1 1 d . . . . .
C9 C 0.4734(3) 0.2618(3) 0.20757(19) 0.0701(8) Uani 1 1 d . . . . .
H9 H 0.410593 0.230783 0.184566 0.084 Uiso 1 1 calc R U . . .
C10 C 0.5501(3) 0.2262(4) 0.1687(2) 0.0814(10) Uani 1 1 d . . . . .
H10 H 0.538503 0.170514 0.119961 0.098 Uiso 1 1 calc R U . . .
C11 C 0.6433(3) 0.2710(5) 0.2004(2) 0.0886(11) Uani 1 1 d . . . . .
C12 C 0.6594(3) 0.3566(5) 0.2720(2) 0.0928(11) Uani 1 1 d . . . . .
H12 H 0.722086 0.390852 0.293037 0.111 Uiso 1 1 calc R U . . .
C13 C 0.5831(2) 0.3914(4) 0.3125(2) 0.0759(9) Uani 1 1 d . . . . .
H13 H 0.595256 0.447148 0.361219 0.091 Uiso 1 1 calc R U . . .
C14 C 0.3889(2) 0.5011(3) 0.36587(15) 0.0544(7) Uani 1 1 d . . . . .
C15 C 0.44388(19) 0.6443(3) 0.36885(16) 0.0543(7) Uani 1 1 d . . . . .
C16 C 0.4568(2) 0.7161(3) 0.29632(17) 0.0655(8) Uani 1 1 d . . . . .
H16 H 0.427202 0.678023 0.245190 0.079 Uiso 1 1 calc R U . . .
C17 C 0.5133(3) 0.8434(4) 0.2996(2) 0.0820(10) Uani 1 1 d . . . . .
H17 H 0.521512 0.890094 0.250519 0.098 Uiso 1 1 calc R U . . .
C18 C 0.5583(2) 0.9033(4) 0.3756(2) 0.0794(10) Uani 1 1 d . . . . .
C19 C 0.5436(2) 0.8334(4) 0.4467(2) 0.0765(9) Uani 1 1 d . . . . .
H19 H 0.571921 0.872955 0.497809 0.092 Uiso 1 1 calc R U . . .
C20 C 0.4881(2) 0.7063(4) 0.44427(18) 0.0653(8) Uani 1 1 d . . . . .
H20 H 0.479773 0.660739 0.493639 0.078 Uiso 1 1 calc R U . . .
C21 C 0.3031(2) 0.4786(3) 0.40737(16) 0.0584(7) Uani 1 1 d . . . . .
C22 C 0.2650(2) 0.5905(4) 0.44614(18) 0.0648(8) Uani 1 1 d . . . . .
H22 H 0.296607 0.682208 0.445836 0.078 Uiso 1 1 calc R U . . .
C23 C 0.1811(3) 0.5889(4) 0.4887(2) 0.0807(10) Uani 1 1 d . . . . .
C24 C 0.0879(3) 0.7352(6) 0.5668(3) 0.1120(15) Uani 1 1 d . . . . .
H24A H 0.025750 0.718437 0.530571 0.134 Uiso 1 1 calc R U . . .
H24B H 0.095032 0.661289 0.610824 0.134 Uiso 1 1 calc R U . . .
C25 C 0.0897(5) 0.8777(7) 0.6006(4) 0.154(2) Uani 1 1 d . . . . .
H25A H 0.088768 0.950683 0.557428 0.231 Uiso 1 1 calc R U . . .
H25B H 0.147958 0.889835 0.641228 0.231 Uiso 1 1 calc R U . . .
H25C H 0.033435 0.891245 0.626487 0.231 Uiso 1 1 calc R U . . .
C26 C 0.6212(6) 1.0309(7) 0.3871(4) 0.106(3) Uani 0.589(10) 1 d . . P . .
H26A H 0.642313 1.054386 0.335781 0.159 Uiso 0.589(10) 1 calc R U P . .
H26B H 0.677065 1.009330 0.428847 0.159 Uiso 0.589(10) 1 calc R U P . .
H26C H 0.586437 1.114697 0.404283 0.159 Uiso 0.589(10) 1 calc R U P . .
C27 C 0.7242(6) 0.2349(12) 0.1589(6) 0.232(4) Uani 0.98 1 d . . P . .
H27A H 0.764951 0.161171 0.190624 0.348 Uiso 0.98 1 calc R U P . .
H27B H 0.761744 0.323596 0.154111 0.348 Uiso 0.98 1 calc R U P . .
H27C H 0.699439 0.196125 0.104632 0.348 Uiso 0.98 1 calc R U P . .


_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 C23 1.300(4) . ?
O1 C24 1.457(4) . ?
C1 C2 1.390(4) . ?
C1 C6 1.403(4) . ?
C1 C21 1.488(4) . ?
O2 C23 1.188(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(4) . ?
C6 C7 1.476(4) . ?
C7 C8 1.480(4) . ?
C7 C14 1.350(4) . ?
C8 C9 1.399(4) . ?
C8 C13 1.392(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.372(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(5) . ?
C11 C12 1.385(5) . ?
C11 C27 1.447(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.487(4) . ?
C14 C21 1.487(4) . ?
C15 C16 1.389(4) . ?
C15 C20 1.394(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.397(5) . ?
C18 C19 1.368(5) . ?
C18 C26 1.429(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.370(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.343(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.460(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.387(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 O1 C24 118.3(3) . . ?
C2 C1 C6 119.4(3) . . ?
C2 C1 C21 133.2(3) . . ?
C6 C1 C21 107.2(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(3) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.5(3) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C7 108.8(3) . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 C7 130.8(3) . . ?
C6 C7 C8 123.1(3) . . ?
C14 C7 C6 108.8(2) . . ?
C14 C7 C8 127.8(3) . . ?
C9 C8 C7 120.8(3) . . ?
C13 C8 C7 121.5(3) . . ?
C13 C8 C9 117.6(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C12 118.9(3) . . ?
C10 C11 C27 121.3(5) . . ?
C12 C11 C27 119.8(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.9(3) . . ?
C12 C13 H13 119.6 . . ?
C7 C14 C15 126.9(2) . . ?
C7 C14 C21 109.7(2) . . ?
C21 C14 C15 123.4(2) . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 C20 118.0(3) . . ?
C20 C15 C14 121.0(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 120.9(3) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C26 126.3(4) . . ?
C19 C18 C17 118.1(3) . . ?
C19 C18 C26 115.6(4) . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.5(3) . . ?
C20 C19 H19 119.3 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 120.9(3) . . ?
C19 C20 H20 119.5 . . ?
C14 C21 C1 105.4(2) . . ?
C22 C21 C1 132.6(3) . . ?
C22 C21 C14 122.0(3) . . ?
C21 C22 H22 115.4 . . ?
C21 C22 C23 129.2(3) . . ?
C23 C22 H22 115.4 . . ?
O1 C23 C22 111.4(3) . . ?
O2 C23 O1 120.8(3) . . ?
O2 C23 C22 127.8(3) . . ?
O1 C24 H24A 109.7 . . ?
O1 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 O1 109.8(4) . . ?
C25 C24 H24A 109.7 . . ?
C25 C24 H24B 109.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
C18 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C11 C27 H27A 109.5 . . ?
C11 C27 H27B 109.5 . . ?
C11 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -0.4(5) . . . . ?
C1 C6 C7 C8 174.2(2) . . . . ?
C1 C6 C7 C14 0.1(3) . . . . ?
C1 C21 C22 C23 1.9(5) . . . . ?
C2 C1 C6 C5 0.8(4) . . . . ?
C2 C1 C6 C7 -173.8(2) . . . . ?
C2 C1 C21 C14 171.9(3) . . . . ?
C2 C1 C21 C22 -10.6(5) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C3 C4 C5 C6 -0.5(5) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
C4 C5 C6 C7 173.0(3) . . . . ?
C5 C6 C7 C8 0.4(4) . . . . ?
C5 C6 C7 C14 -173.8(3) . . . . ?
C6 C1 C2 C3 -0.4(4) . . . . ?
C6 C1 C21 C14 -3.0(3) . . . . ?
C6 C1 C21 C22 174.6(3) . . . . ?
C6 C7 C8 C9 45.3(4) . . . . ?
C6 C7 C8 C13 -132.2(3) . . . . ?
C6 C7 C14 C15 178.6(2) . . . . ?
C6 C7 C14 C21 -2.0(3) . . . . ?
C7 C8 C9 C10 -176.1(3) . . . . ?
C7 C8 C13 C12 177.1(3) . . . . ?
C7 C14 C15 C16 54.7(4) . . . . ?
C7 C14 C15 C20 -121.9(3) . . . . ?
C7 C14 C21 C1 3.1(3) . . . . ?
C7 C14 C21 C22 -174.7(3) . . . . ?
C8 C7 C14 C15 4.9(5) . . . . ?
C8 C7 C14 C21 -175.8(2) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C9 C8 C13 C12 -0.5(5) . . . . ?
C9 C10 C11 C12 -1.4(6) . . . . ?
C9 C10 C11 C27 -179.3(5) . . . . ?
C10 C11 C12 C13 2.3(6) . . . . ?
C11 C12 C13 C8 -1.4(6) . . . . ?
C13 C8 C9 C10 1.5(5) . . . . ?
C14 C7 C8 C9 -141.7(3) . . . . ?
C14 C7 C8 C13 40.8(4) . . . . ?
C14 C15 C16 C17 -175.7(3) . . . . ?
C14 C15 C20 C19 176.0(3) . . . . ?
C14 C21 C22 C23 179.1(3) . . . . ?
C15 C14 C21 C1 -177.5(2) . . . . ?
C15 C14 C21 C22 4.6(4) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
C16 C15 C20 C19 -0.8(4) . . . . ?
C16 C17 C18 C19 -0.9(5) . . . . ?
C16 C17 C18 C26 177.5(5) . . . . ?
C17 C18 C19 C20 1.3(5) . . . . ?
C18 C19 C20 C15 -0.5(5) . . . . ?
C20 C15 C16 C17 1.1(4) . . . . ?
C21 C1 C2 C3 -174.8(3) . . . . ?
C21 C1 C6 C5 176.5(2) . . . . ?
C21 C1 C6 C7 1.9(3) . . . . ?
C21 C14 C15 C16 -124.5(3) . . . . ?
C21 C14 C15 C20 58.8(4) . . . . ?
C21 C22 C23 O1 179.1(3) . . . . ?
C21 C22 C23 O2 -1.8(7) . . . . ?
C23 O1 C24 C25 175.1(5) . . . . ?
C24 O1 C23 O2 2.8(6) . . . . ?
C24 O1 C23 C22 -178.1(3) . . . . ?
C26 C18 C19 C20 -177.3(4) . . . . ?
C27 C11 C12 C13 -179.7(5) . . . . ?

_olex2_exptl_crystal_mounting_method 'Nylon loop'
_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_341_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2269424'
loop_
_audit_author_name
_audit_author_address
'Ms. Komal Goel'
;IIT Hyderabad
India
;
_audit_update_record             
;
2023-06-13 deposited with the CCDC.	2023-08-14 downloaded from the CCDC.
;
_audit_creation_date             2023-05-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H18 O3'
_chemical_formula_sum            'C25 H18 O3'
_chemical_formula_weight         366.39
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   9.722(5)
_cell_length_b                   12.020(6)
_cell_length_c                   16.073(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1878.3(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1394
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      19.28
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.993
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6570
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1313 before and 0.0775 after correction.
The Ratio of minimum to maximum transmission is 0.8813.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_preparation       CH2Cl2
_exptl_crystal_recrystallization_method THF
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1120
_diffrn_reflns_av_unetI/netI     0.1215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16411
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         2.116
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                1868
_reflns_number_total             4171
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 662 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(10)
_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     255
_refine_ls_number_reflns         4171
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1723
_refine_ls_R_factor_gt           0.0596
_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)+(0.0550P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1623
_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), C8(H8), C9(H9), C10(H10), C11(H11), C16(H16), C19(H19), C20(H20),
 C21(H21), C22(H22), C24(H24), C25(H25)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3206(4) 0.1243(3) 0.3247(3) 0.0804(12) Uani 1 1 d . . . . .
C1 C 0.2211(7) 0.1520(6) 0.2624(4) 0.093(2) Uani 1 1 d . . . . .
H1A H 0.147972 0.194204 0.287170 0.140 Uiso 1 1 calc R U . . .
H1B H 0.184479 0.084928 0.238724 0.140 Uiso 1 1 calc R U . . .
H1C H 0.264200 0.195364 0.219569 0.140 Uiso 1 1 calc R U . . .
O2 O 0.4097(4) 0.5117(4) 0.3847(3) 0.0826(13) Uani 1 1 d . . . . .
C2 C 0.3863(6) 0.2095(5) 0.3651(4) 0.0617(16) Uani 1 1 d . . . . .
O3 O 0.8669(4) 0.0877(4) 0.6679(3) 0.0978(16) Uani 1 1 d . . . . .
C3 C 0.3597(6) 0.3202(5) 0.3505(4) 0.0658(16) Uani 1 1 d . . . . .
H3 H 0.293927 0.341114 0.311553 0.079 Uiso 1 1 calc R U . . .
C4 C 0.4325(6) 0.4006(5) 0.3948(3) 0.0602(15) Uani 1 1 d . . . . .
C5 C 0.5296(5) 0.3693(4) 0.4522(4) 0.0537(13) Uani 1 1 d . . . . .
C6 C 0.6229(5) 0.4334(4) 0.5069(3) 0.0530(13) Uani 1 1 d . . . . .
C7 C 0.6248(6) 0.5556(4) 0.5109(4) 0.0623(15) Uani 1 1 d . . . . .
C8 C 0.5462(7) 0.6119(5) 0.5657(5) 0.098(2) Uani 1 1 d . . . . .
H8 H 0.485430 0.572620 0.599318 0.117 Uiso 1 1 calc R U . . .
C9 C 0.5531(10) 0.7243(7) 0.5733(8) 0.142(4) Uani 1 1 d . . . . .
H9 H 0.501219 0.759887 0.613970 0.170 Uiso 1 1 calc R U . . .
C10 C 0.6335(16) 0.7845(7) 0.5231(9) 0.160(5) Uani 1 1 d . . . . .
H10 H 0.633173 0.861737 0.525997 0.192 Uiso 1 1 calc R U . . .
C11 C 0.4840(6) 0.1750(5) 0.4227(3) 0.0615(15) Uani 1 1 d . . . . .
H11 H 0.501440 0.099881 0.431670 0.074 Uiso 1 1 calc R U . . .
C12 C 0.5542(5) 0.2561(5) 0.4662(3) 0.0559(15) Uani 1 1 d . . . . .
C13 C 0.3304(8) 0.5466(6) 0.3159(4) 0.114(3) Uani 1 1 d . . . . .
H13A H 0.369645 0.517257 0.265654 0.171 Uiso 1 1 calc R U . . .
H13B H 0.329769 0.626347 0.313356 0.171 Uiso 1 1 calc R U . . .
H13C H 0.237940 0.519750 0.321898 0.171 Uiso 1 1 calc R U . . .
C14 C 0.7014(5) 0.3608(4) 0.5518(3) 0.0517(13) Uani 1 1 d . . . . .
C15 C 0.6619(5) 0.2478(4) 0.5298(3) 0.0520(13) Uani 1 1 d . . . . .
C16 C 0.7175(6) 0.1578(5) 0.5657(4) 0.0659(15) Uani 1 1 d . . . . .
H16 H 0.691043 0.087209 0.548230 0.079 Uiso 1 1 calc R U . . .
C17 C 0.8191(6) 0.1695(6) 0.6318(4) 0.0699(17) Uani 1 1 d . . . . .
C18 C 0.8615(6) 0.2841(6) 0.6548(3) 0.0638(16) Uani 1 1 d . . . . .
C19 C 0.9627(6) 0.2964(7) 0.7162(4) 0.0795(19) Uani 1 1 d . . . . .
H19 H 0.997429 0.234014 0.743206 0.095 Uiso 1 1 calc R U . . .
C20 C 1.0105(7) 0.3998(8) 0.7366(4) 0.094(2) Uani 1 1 d . . . . .
H20 H 1.076845 0.407695 0.777890 0.113 Uiso 1 1 calc R U . . .
C21 C 0.9609(7) 0.4916(7) 0.6963(5) 0.090(2) Uani 1 1 d . . . . .
H21 H 0.995140 0.561439 0.709958 0.108 Uiso 1 1 calc R U . . .
C22 C 0.8614(6) 0.4826(5) 0.6361(3) 0.0732(17) Uani 1 1 d . . . . .
H22 H 0.829184 0.546267 0.609632 0.088 Uiso 1 1 calc R U . . .
C23 C 0.8081(6) 0.3788(5) 0.6141(3) 0.0570(15) Uani 1 1 d . . . . .
C24 C 0.7120(10) 0.6142(6) 0.4609(6) 0.130(3) Uani 1 1 d . . . . .
H24 H 0.767941 0.577430 0.422890 0.156 Uiso 1 1 calc R U . . .
C25 C 0.7165(14) 0.7303(9) 0.4674(8) 0.170(5) Uani 1 1 d . . . . .
H25 H 0.776047 0.770751 0.433686 0.204 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 1.431(7) . ?
O1 C2 1.370(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
O2 C4 1.364(7) . ?
O2 C13 1.411(7) . ?
C2 C3 1.376(8) . ?
C2 C11 1.390(8) . ?
O3 C17 1.233(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(7) . ?
C4 C5 1.372(7) . ?
C5 C6 1.480(7) . ?
C5 C12 1.400(7) . ?
C6 C7 1.470(7) . ?
C6 C14 1.366(7) . ?
C7 C8 1.348(8) . ?
C7 C24 1.364(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.358(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.335(15) . ?
C10 H10 0.9300 . ?
C10 C25 1.371(14) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(7) . ?
C12 C15 1.468(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.455(7) . ?
C14 C23 1.458(7) . ?
C15 C16 1.339(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.457(8) . ?
C17 C18 1.484(8) . ?
C18 C19 1.401(8) . ?
C18 C23 1.413(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.366(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.368(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.372(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.396(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.399(12) . ?
C25 H25 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 118.3(5) . . ?
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 . . ?
C4 O2 C13 118.2(5) . . ?
O1 C2 C3 123.7(6) . . ?
O1 C2 C11 114.3(6) . . ?
C3 C2 C11 122.0(5) . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.3(5) . . ?
C4 C3 H3 120.4 . . ?
O2 C4 C3 122.4(5) . . ?
O2 C4 C5 117.4(5) . . ?
C5 C4 C3 120.2(5) . . ?
C4 C5 C6 132.7(5) . . ?
C4 C5 C12 119.5(5) . . ?
C12 C5 C6 107.8(5) . . ?
C7 C6 C5 123.6(5) . . ?
C14 C6 C5 108.9(4) . . ?
C14 C6 C7 127.5(5) . . ?
C8 C7 C6 121.5(6) . . ?
C8 C7 C24 118.5(6) . . ?
C24 C7 C6 119.9(6) . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 122.0(7) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(10) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C25 118.8(9) . . ?
C25 C10 H10 120.6 . . ?
C2 C11 H11 121.2 . . ?
C12 C11 C2 117.7(5) . . ?
C12 C11 H11 121.2 . . ?
C5 C12 C15 107.5(5) . . ?
C11 C12 C5 121.4(5) . . ?
C11 C12 C15 131.1(5) . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 C15 108.7(5) . . ?
C6 C14 C23 131.7(5) . . ?
C15 C14 C23 119.6(5) . . ?
C14 C15 C12 107.1(4) . . ?
C16 C15 C12 130.0(5) . . ?
C16 C15 C14 122.9(5) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(6) . . ?
C17 C16 H16 119.7 . . ?
O3 C17 C16 121.4(6) . . ?
O3 C17 C18 121.2(6) . . ?
C16 C17 C18 117.4(6) . . ?
C19 C18 C17 118.0(6) . . ?
C19 C18 C23 119.9(6) . . ?
C23 C18 C17 122.0(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(7) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(7) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.3(7) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.7(6) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C14 117.4(5) . . ?
C22 C23 C14 124.8(5) . . ?
C22 C23 C18 117.8(5) . . ?
C7 C24 H24 120.3 . . ?
C7 C24 C25 119.4(8) . . ?
C25 C24 H24 120.3 . . ?
C10 C25 C24 120.2(10) . . ?
C10 C25 H25 119.9 . . ?
C24 C25 H25 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 -179.9(5) . . . . ?
O1 C2 C11 C12 -179.7(4) . . . . ?
C1 O1 C2 C3 1.6(8) . . . . ?
C1 O1 C2 C11 -178.2(5) . . . . ?
O2 C4 C5 C6 -2.0(9) . . . . ?
O2 C4 C5 C12 178.5(5) . . . . ?
C2 C3 C4 O2 -178.8(5) . . . . ?
C2 C3 C4 C5 0.1(8) . . . . ?
C2 C11 C12 C5 -0.8(8) . . . . ?
C2 C11 C12 C15 -179.7(5) . . . . ?
O3 C17 C18 C19 3.0(8) . . . . ?
O3 C17 C18 C23 179.9(5) . . . . ?
C3 C2 C11 C12 0.5(8) . . . . ?
C3 C4 C5 C6 179.0(5) . . . . ?
C3 C4 C5 C12 -0.4(8) . . . . ?
C4 C5 C6 C7 1.8(9) . . . . ?
C4 C5 C6 C14 -179.2(5) . . . . ?
C4 C5 C12 C11 0.8(8) . . . . ?
C4 C5 C12 C15 179.9(4) . . . . ?
C5 C6 C7 C8 91.1(7) . . . . ?
C5 C6 C7 C24 -91.9(8) . . . . ?
C5 C6 C14 C15 -0.9(6) . . . . ?
C5 C6 C14 C23 -179.9(5) . . . . ?
C5 C12 C15 C14 -0.9(5) . . . . ?
C5 C12 C15 C16 177.8(6) . . . . ?
C6 C5 C12 C11 -178.8(4) . . . . ?
C6 C5 C12 C15 0.3(5) . . . . ?
C6 C7 C8 C9 176.0(7) . . . . ?
C6 C7 C24 C25 -177.7(8) . . . . ?
C6 C14 C15 C12 1.1(5) . . . . ?
C6 C14 C15 C16 -177.7(5) . . . . ?
C6 C14 C23 C18 174.4(5) . . . . ?
C6 C14 C23 C22 -5.8(9) . . . . ?
C7 C6 C14 C15 178.1(5) . . . . ?
C7 C6 C14 C23 -0.9(9) . . . . ?
C7 C8 C9 C10 3.6(15) . . . . ?
C7 C24 C25 C10 -0.3(17) . . . . ?
C8 C7 C24 C25 -0.6(13) . . . . ?
C8 C9 C10 C25 -4.4(18) . . . . ?
C9 C10 C25 C24 2.8(18) . . . . ?
C11 C2 C3 C4 -0.1(8) . . . . ?
C11 C12 C15 C14 178.1(5) . . . . ?
C11 C12 C15 C16 -3.2(8) . . . . ?
C12 C5 C6 C7 -178.7(5) . . . . ?
C12 C5 C6 C14 0.3(6) . . . . ?
C12 C15 C16 C17 -176.4(5) . . . . ?
C13 O2 C4 C3 -12.9(8) . . . . ?
C13 O2 C4 C5 168.2(6) . . . . ?
C14 C6 C7 C8 -87.8(8) . . . . ?
C14 C6 C7 C24 89.2(8) . . . . ?
C14 C15 C16 C17 2.1(8) . . . . ?
C15 C14 C23 C18 -4.5(7) . . . . ?
C15 C14 C23 C22 175.2(5) . . . . ?
C15 C16 C17 O3 176.9(5) . . . . ?
C15 C16 C17 C18 -2.4(7) . . . . ?
C16 C17 C18 C19 -177.8(5) . . . . ?
C16 C17 C18 C23 -0.9(7) . . . . ?
C17 C18 C19 C20 176.6(5) . . . . ?
C17 C18 C23 C14 4.2(7) . . . . ?
C17 C18 C23 C22 -175.6(5) . . . . ?
C18 C19 C20 C21 -0.8(10) . . . . ?
C19 C18 C23 C14 -179.0(5) . . . . ?
C19 C18 C23 C22 1.2(7) . . . . ?
C19 C20 C21 C22 1.1(11) . . . . ?
C20 C21 C22 C23 -0.1(10) . . . . ?
C21 C22 C23 C14 179.2(5) . . . . ?
C21 C22 C23 C18 -1.0(8) . . . . ?
C23 C14 C15 C12 -179.8(4) . . . . ?
C23 C14 C15 C16 1.5(7) . . . . ?
C23 C18 C19 C20 -0.3(8) . . . . ?
C24 C7 C8 C9 -1.0(11) . . . . ?

_olex2_exptl_crystal_mounting_method Cryoloop
_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_626_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2269426'
loop_
_audit_author_name
_audit_author_address
'Ms. Komal Goel'
;IIT Hyderabad
India
;
_audit_update_record             
;
2023-06-13 deposited with the CCDC.	2023-08-14 downloaded from the CCDC.
;
_audit_creation_date             2023-05-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H30 O2'
_chemical_formula_sum            'C34 H30 O2'
_chemical_formula_weight         470.58
_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                   14.118(3)
_cell_length_b                   10.404(3)
_cell_length_c                   18.151(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.378(9)
_cell_angle_gamma                90
_cell_volume                     2613.9(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9607
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      26.64
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6906
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1055 before and 0.0626 after correction.
The Ratio of minimum to maximum transmission is 0.9264.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_preparation       CH2Cl2
_exptl_crystal_recrystallization_method CH3CN
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.145
_diffrn_reflns_theta_min         2.268
_diffrn_ambient_temperature      299.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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                4239
_reflns_number_total             5799
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5799
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.029
_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)+(0.0468P)²+0.6610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1173
_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:
 C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C27(H27), C28(H28)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C)
;
_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 -0.02641(10) 0.37672(13) 0.58515(8) 0.0743(4) Uani 1 1 d . . . . .
C1 C 0.02254(11) 0.45822(15) 0.62031(9) 0.0466(4) Uani 1 1 d . . . . .
O2 O 0.00521(7) 0.58191(10) 0.59801(6) 0.0474(3) Uani 1 1 d . . . . .
C2 C 0.09872(10) 0.43634(14) 0.68846(9) 0.0416(3) Uani 1 1 d . . . . .
H2A H 0.118805 0.347101 0.689455 0.050 Uiso 1 1 calc R U . . .
H2B H 0.071385 0.451605 0.732690 0.050 Uiso 1 1 calc R U . . .
C3 C 0.18826(9) 0.52263(13) 0.69242(8) 0.0330(3) Uani 1 1 d . . . . .
C4 C 0.24728(10) 0.48354(13) 0.63441(8) 0.0353(3) Uani 1 1 d . . . . .
C5 C 0.22408(12) 0.48796(16) 0.55696(9) 0.0466(4) Uani 1 1 d . . . . .
H5 H 0.164856 0.520328 0.532327 0.056 Uiso 1 1 calc R U . . .
C6 C 0.29132(13) 0.44291(17) 0.51667(9) 0.0522(4) Uani 1 1 d . . . . .
H6 H 0.275785 0.444175 0.464446 0.063 Uiso 1 1 calc R U . . .
C7 C 0.38070(12) 0.39618(15) 0.55171(9) 0.0458(4) Uani 1 1 d . . . . .
C8 C 0.40441(11) 0.39658(14) 0.62968(8) 0.0399(3) Uani 1 1 d . . . . .
H8 H 0.464826 0.367885 0.654187 0.048 Uiso 1 1 calc R U . . .
C9 C 0.33777(10) 0.43990(13) 0.67104(8) 0.0338(3) Uani 1 1 d . . . . .
C10 C 0.34388(9) 0.45050(13) 0.75268(8) 0.0333(3) Uani 1 1 d . . . . .
C11 C 0.43192(9) 0.41579(13) 0.80804(8) 0.0353(3) Uani 1 1 d . . . . .
C12 C 0.47759(10) 0.29815(15) 0.80462(9) 0.0418(4) Uani 1 1 d . . . . .
H12 H 0.452549 0.239816 0.766973 0.050 Uiso 1 1 calc R U . . .
C13 C 0.56007(11) 0.26693(17) 0.85673(10) 0.0537(4) Uani 1 1 d . . . . .
H13 H 0.589704 0.187701 0.854072 0.064 Uiso 1 1 calc R U . . .
C14 C 0.59813(12) 0.3525(2) 0.91222(10) 0.0606(5) Uani 1 1 d . . . . .
H14 H 0.653529 0.331538 0.947092 0.073 Uiso 1 1 calc R U . . .
C15 C 0.55430(12) 0.4687(2) 0.91601(10) 0.0606(5) Uani 1 1 d . . . . .
H15 H 0.580197 0.526683 0.953604 0.073 Uiso 1 1 calc R U . . .
C16 C 0.47175(11) 0.50108(16) 0.86450(9) 0.0478(4) Uani 1 1 d . . . . .
H16 H 0.442764 0.580593 0.867743 0.057 Uiso 1 1 calc R U . . .
C17 C 0.25917(10) 0.49662(13) 0.76659(8) 0.0331(3) Uani 1 1 d . . . . .
C18 C 0.23002(9) 0.50337(13) 0.84072(8) 0.0348(3) Uani 1 1 d . . . . .
C19 C 0.25582(10) 0.40442(14) 0.89265(8) 0.0384(3) Uani 1 1 d . . . . .
H19 H 0.292445 0.336038 0.880697 0.046 Uiso 1 1 calc R U . . .
C20 C 0.22803(11) 0.40597(16) 0.96151(8) 0.0438(4) Uani 1 1 d . . . . .
H20 H 0.246294 0.339221 0.995419 0.053 Uiso 1 1 calc R U . . .
C21 C 0.17354(11) 0.50577(17) 0.98000(9) 0.0482(4) Uani 1 1 d . . . . .
H21 H 0.155606 0.507313 1.026620 0.058 Uiso 1 1 calc R U . . .
C22 C 0.14580(13) 0.60271(17) 0.92974(9) 0.0537(4) Uani 1 1 d . . . . .
H22 H 0.108398 0.669904 0.942119 0.064 Uiso 1 1 calc R U . . .
C23 C 0.17290(12) 0.60184(16) 0.86039(9) 0.0481(4) Uani 1 1 d . . . . .
H23 H 0.152644 0.667984 0.826477 0.058 Uiso 1 1 calc R U . . .
C24 C 0.15221(9) 0.66006(13) 0.67983(7) 0.0322(3) Uani 1 1 d . . . . .
C25 C 0.20486(9) 0.76709(13) 0.71087(7) 0.0327(3) Uani 1 1 d . . . . .
H25 H 0.266496 0.754583 0.739419 0.039 Uiso 1 1 calc R U . . .
C26 C 0.16920(10) 0.89122(13) 0.70097(8) 0.0343(3) Uani 1 1 d . . . . .
C27 C 0.07777(11) 0.90651(14) 0.65585(9) 0.0440(4) Uani 1 1 d . . . . .
H27 H 0.051846 0.988687 0.647941 0.053 Uiso 1 1 calc R U . . .
C28 C 0.02489(10) 0.80345(15) 0.62275(9) 0.0463(4) Uani 1 1 d . . . . .
H28 H -0.035556 0.816107 0.592301 0.056 Uiso 1 1 calc R U . . .
C29 C 0.06237(10) 0.68106(14) 0.63513(8) 0.0366(3) Uani 1 1 d . . . . .
C30 C 0.22352(11) 1.00833(14) 0.73933(8) 0.0410(3) Uani 1 1 d . . . . .
C31 C 0.16179(15) 1.07128(19) 0.79011(11) 0.0669(5) Uani 1 1 d . . . . .
H31A H 0.100568 1.096279 0.760410 0.100 Uiso 1 1 calc R U . . .
H31B H 0.194540 1.145827 0.813793 0.100 Uiso 1 1 calc R U . . .
H31C H 0.151656 1.011126 0.827909 0.100 Uiso 1 1 calc R U . . .
C32 C 0.24057(14) 1.10569(16) 0.68015(10) 0.0577(5) Uani 1 1 d . . . . .
H32A H 0.281946 1.068435 0.649812 0.087 Uiso 1 1 calc R U . . .
H32B H 0.270608 1.181264 0.704657 0.087 Uiso 1 1 calc R U . . .
H32C H 0.179861 1.128464 0.648838 0.087 Uiso 1 1 calc R U . . .
C33 C 0.32082(13) 0.97230(17) 0.78759(11) 0.0595(5) Uani 1 1 d . . . . .
H33A H 0.311211 0.911538 0.825243 0.089 Uiso 1 1 calc R U . . .
H33B H 0.351516 1.047979 0.811475 0.089 Uiso 1 1 calc R U . . .
H33C H 0.361064 0.934664 0.756482 0.089 Uiso 1 1 calc R U . . .
C34 C 0.45043(14) 0.34275(19) 0.50634(10) 0.0628(5) Uani 1 1 d . . . . .
H34A H 0.437458 0.253039 0.496927 0.094 Uiso 1 1 calc R U . . .
H34B H 0.515385 0.353358 0.533819 0.094 Uiso 1 1 calc R U . . .
H34C H 0.442801 0.387857 0.459396 0.094 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 1.1957(18) . ?
C1 O2 1.3568(19) . ?
C1 C2 1.488(2) . ?
O2 C29 1.3982(17) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.5406(19) . ?
C3 C4 1.5214(19) . ?
C3 C17 1.5348(19) . ?
C3 C24 1.5198(19) . ?
C4 C5 1.380(2) . ?
C4 C9 1.3948(19) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(2) . ?
C7 C8 1.389(2) . ?
C7 C34 1.509(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(2) . ?
C9 C10 1.4715(19) . ?
C10 C11 1.4806(19) . ?
C10 C17 1.3577(19) . ?
C11 C12 1.391(2) . ?
C11 C16 1.388(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.366(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.484(2) . ?
C18 C19 1.395(2) . ?
C18 C23 1.393(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.373(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.365(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.3946(19) . ?
C24 C29 1.3815(19) . ?
C25 H25 0.9300 . ?
C25 C26 1.3849(19) . ?
C26 C27 1.395(2) . ?
C26 C30 1.532(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.375(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.380(2) . ?
C30 C31 1.535(2) . ?
C30 C32 1.530(2) . ?
C30 C33 1.523(2) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 117.53(15) . . ?
O1 C1 C2 125.60(15) . . ?
O2 C1 C2 116.83(13) . . ?
C1 O2 C29 120.21(11) . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C1 C2 C3 113.68(12) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C4 C3 C2 111.61(11) . . ?
C4 C3 C17 102.03(11) . . ?
C17 C3 C2 108.99(11) . . ?
C24 C3 C2 107.09(11) . . ?
C24 C3 C4 111.11(11) . . ?
C24 C3 C17 116.04(11) . . ?
C5 C4 C3 130.09(13) . . ?
C5 C4 C9 120.50(13) . . ?
C9 C4 C3 109.41(12) . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.40(15) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 H6 118.9 . . ?
C7 C6 C5 122.17(15) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C8 118.80(14) . . ?
C6 C7 C34 120.83(15) . . ?
C8 C7 C34 120.36(16) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.93(14) . . ?
C9 C8 H8 120.0 . . ?
C4 C9 C10 108.77(12) . . ?
C8 C9 C4 120.15(13) . . ?
C8 C9 C10 131.08(13) . . ?
C9 C10 C11 122.67(12) . . ?
C17 C10 C9 109.57(12) . . ?
C17 C10 C11 127.76(13) . . ?
C12 C11 C10 121.26(13) . . ?
C16 C11 C10 120.58(13) . . ?
C16 C11 C12 118.15(14) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.68(15) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.22(16) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.71(16) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.72(17) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.51(16) . . ?
C15 C16 H16 119.7 . . ?
C10 C17 C3 110.20(12) . . ?
C10 C17 C18 126.66(13) . . ?
C18 C17 C3 122.49(12) . . ?
C19 C18 C17 119.71(12) . . ?
C23 C18 C17 123.03(13) . . ?
C23 C18 C19 117.18(13) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.31(14) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.18(14) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.76(15) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.54(15) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 H23 119.5 . . ?
C22 C23 C18 121.00(14) . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C3 123.67(11) . . ?
C29 C24 C3 118.59(12) . . ?
C29 C24 C25 117.73(12) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 C24 122.76(12) . . ?
C26 C25 H25 118.6 . . ?
C25 C26 C27 116.95(13) . . ?
C25 C26 C30 123.11(12) . . ?
C27 C26 C30 119.90(13) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.83(14) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.37(13) . . ?
C29 C28 H28 120.3 . . ?
C24 C29 O2 122.82(13) . . ?
C28 C29 O2 115.84(12) . . ?
C28 C29 C24 121.31(13) . . ?
C26 C30 C31 108.66(13) . . ?
C32 C30 C26 109.97(13) . . ?
C32 C30 C31 109.02(14) . . ?
C33 C30 C26 112.30(13) . . ?
C33 C30 C31 108.31(15) . . ?
C33 C30 C32 108.53(14) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C7 C34 H34A 109.5 . . ?
C7 C34 H34B 109.5 . . ?
C7 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 O2 C29 -177.62(15) . . . . ?
O1 C1 C2 C3 142.01(17) . . . . ?
C1 O2 C29 C24 18.5(2) . . . . ?
C1 O2 C29 C28 -163.34(14) . . . . ?
C1 C2 C3 C4 -70.97(16) . . . . ?
C1 C2 C3 C17 177.11(12) . . . . ?
C1 C2 C3 C24 50.85(16) . . . . ?
O2 C1 C2 C3 -40.43(19) . . . . ?
C2 C1 O2 C29 4.6(2) . . . . ?
C2 C3 C4 C5 65.68(19) . . . . ?
C2 C3 C4 C9 -115.41(13) . . . . ?
C2 C3 C17 C10 118.09(13) . . . . ?
C2 C3 C17 C18 -53.30(16) . . . . ?
C2 C3 C24 C25 149.92(13) . . . . ?
C2 C3 C24 C29 -30.16(17) . . . . ?
C3 C4 C5 C6 -178.49(15) . . . . ?
C3 C4 C9 C8 178.93(12) . . . . ?
C3 C4 C9 C10 -1.30(15) . . . . ?
C3 C17 C18 C19 132.48(14) . . . . ?
C3 C17 C18 C23 -44.1(2) . . . . ?
C3 C24 C25 C26 -177.54(13) . . . . ?
C3 C24 C29 O2 -3.2(2) . . . . ?
C3 C24 C29 C28 178.75(14) . . . . ?
C4 C3 C17 C10 -0.05(14) . . . . ?
C4 C3 C17 C18 -171.44(12) . . . . ?
C4 C3 C24 C25 -87.96(16) . . . . ?
C4 C3 C24 C29 91.97(15) . . . . ?
C4 C5 C6 C7 -1.1(3) . . . . ?
C4 C9 C10 C11 -178.06(12) . . . . ?
C4 C9 C10 C17 1.29(16) . . . . ?
C5 C4 C9 C8 -2.0(2) . . . . ?
C5 C4 C9 C10 177.73(13) . . . . ?
C5 C6 C7 C8 -1.2(3) . . . . ?
C5 C6 C7 C34 177.39(16) . . . . ?
C6 C7 C8 C9 1.9(2) . . . . ?
C7 C8 C9 C4 -0.3(2) . . . . ?
C7 C8 C9 C10 180.00(14) . . . . ?
C8 C9 C10 C11 1.7(2) . . . . ?
C8 C9 C10 C17 -178.98(14) . . . . ?
C9 C4 C5 C6 2.7(2) . . . . ?
C9 C10 C11 C12 -50.72(19) . . . . ?
C9 C10 C11 C16 128.54(15) . . . . ?
C9 C10 C17 C3 -0.72(16) . . . . ?
C9 C10 C17 C18 170.22(13) . . . . ?
C10 C11 C12 C13 179.89(13) . . . . ?
C10 C11 C16 C15 -179.72(14) . . . . ?
C10 C17 C18 C19 -37.4(2) . . . . ?
C10 C17 C18 C23 146.02(16) . . . . ?
C11 C10 C17 C3 178.59(13) . . . . ?
C11 C10 C17 C18 -10.5(2) . . . . ?
C11 C12 C13 C14 -0.5(2) . . . . ?
C12 C11 C16 C15 -0.4(2) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C14 C15 C16 C11 0.1(3) . . . . ?
C16 C11 C12 C13 0.6(2) . . . . ?
C17 C3 C4 C5 -178.07(15) . . . . ?
C17 C3 C4 C9 0.84(14) . . . . ?
C17 C3 C24 C25 27.97(18) . . . . ?
C17 C3 C24 C29 -152.10(13) . . . . ?
C17 C10 C11 C12 130.05(16) . . . . ?
C17 C10 C11 C16 -50.7(2) . . . . ?
C17 C18 C19 C20 -178.47(13) . . . . ?
C17 C18 C23 C22 178.64(15) . . . . ?
C18 C19 C20 C21 0.3(2) . . . . ?
C19 C18 C23 C22 2.0(2) . . . . ?
C19 C20 C21 C22 0.9(2) . . . . ?
C20 C21 C22 C23 -0.6(3) . . . . ?
C21 C22 C23 C18 -0.9(3) . . . . ?
C23 C18 C19 C20 -1.7(2) . . . . ?
C24 C3 C4 C5 -53.78(19) . . . . ?
C24 C3 C4 C9 125.14(12) . . . . ?
C24 C3 C17 C10 -120.98(13) . . . . ?
C24 C3 C17 C18 67.63(16) . . . . ?
C24 C25 C26 C27 -2.0(2) . . . . ?
C24 C25 C26 C30 175.56(13) . . . . ?
C25 C24 C29 O2 176.71(12) . . . . ?
C25 C24 C29 C28 -1.3(2) . . . . ?
C25 C26 C27 C28 0.2(2) . . . . ?
C25 C26 C30 C31 -118.63(16) . . . . ?
C25 C26 C30 C32 122.12(16) . . . . ?
C25 C26 C30 C33 1.2(2) . . . . ?
C26 C27 C28 C29 0.9(2) . . . . ?
C27 C26 C30 C31 58.84(19) . . . . ?
C27 C26 C30 C32 -60.41(18) . . . . ?
C27 C26 C30 C33 178.63(14) . . . . ?
C27 C28 C29 O2 -178.50(14) . . . . ?
C27 C28 C29 C24 -0.3(2) . . . . ?
C29 C24 C25 C26 2.5(2) . . . . ?
C30 C26 C27 C28 -177.41(14) . . . . ?
C34 C7 C8 C9 -176.71(15) . . . . ?

_olex2_exptl_crystal_mounting_method Cryoloop
_olex2_submission_special_instructions 'No special instructions were received'
