# 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_exter178
_database_code_depnum_ccdc_archive 'CCDC 2240724'
loop_
_audit_author_name
_audit_author_address
'Shiva Kumar'
;Osmania University
India
;
_audit_update_record             
;
2023-02-08 deposited with the CCDC.	2023-06-15 downloaded from the CCDC.
;
_audit_creation_date             2023-02-03
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H26 O4'
_chemical_formula_sum            'C40 H26 O4'
_chemical_formula_weight         570.61
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H26 O4'
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'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   12.3643(4)
_cell_length_b                   7.5268(4)
_cell_length_c                   31.4217(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2924.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7932
_cell_measurement_temperature    296.71
_cell_measurement_theta_max      18.6690
_cell_measurement_theta_min      2.5720
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            63678
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.963
_diffrn_reflns_theta_min         2.593
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.71
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  86.00   0.50    2.00    --   16.22  45.00   0.00  188
  2  ω     -6.00  28.00   0.50    2.00    --  -14.97-105.00  77.96   68
  3  ω    -37.00  22.00   0.50    2.00    --  -14.97 -94.00  30.00  118
  4  ω    -62.00  63.00   0.50    2.00    --   16.22 -16.00 -10.00  250
  5  ω    -39.00  55.00   0.50    2.00    --  -14.97  45.00 -90.00  188
  6  ω     -8.00  86.00   0.50    2.00    --   16.22  45.00-180.00  188
  7  ω    -37.00  22.00   0.50    2.00    --  -14.97 -94.00-150.00  118
  8  ω    -37.00  22.00   0.50    2.00    --  -14.97 -94.00-180.00  118
  9  ω    -57.00  41.00   0.50    2.00    --   16.22 -30.00 -90.00  196
 10  ω    -37.00  22.00   0.50    2.00    --  -14.97 -94.00 -60.00  118
 11  ω    -94.00  32.00   0.50    2.00    --  -14.97 -16.00 -10.00  252
 12  ω    -69.00 -10.00   0.50    2.00    --  -14.97 125.00 -90.00  118
 13  ω    -69.00 -10.00   0.50    2.00    --  -14.97 125.00 -60.00  118
 14  ω    -69.00 -10.00   0.50    2.00    --  -14.97 125.00   0.00  118
 15  ω    -69.00 -10.00   0.50    2.00    --  -14.97 125.00  60.00  118
 16  ω    -69.00 -10.00   0.50    2.00    --  -14.97 125.00 120.00  118
 17  ω    -65.00  64.00   0.50    2.00    --  -14.97  16.00 159.00  258
 18  ω    -34.00  95.00   0.50    2.00    --   16.22  16.00 159.00  258
 19  ω    -85.00  13.00   0.50    2.00    --  -14.97 -61.00 150.00  196
 20  ω    -88.00  16.00   0.50    2.00    --  -14.97 -77.00  30.00  208
 21  ω    -85.00  10.00   0.50    2.00    --  -14.97 -45.00-180.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0068957000
_diffrn_orient_matrix_UB_12      0.0221670000
_diffrn_orient_matrix_UB_13      -0.0137902000
_diffrn_orient_matrix_UB_21      -0.0102876000
_diffrn_orient_matrix_UB_22      0.0037479000
_diffrn_orient_matrix_UB_23      0.0913715000
_diffrn_orient_matrix_UB_31      0.0560096000
_diffrn_orient_matrix_UB_32      -0.0020545000
_diffrn_orient_matrix_UB_33      0.0184787000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                2598
_reflns_number_total             6198
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 
;
 Flack x determined using 875 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.4(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6198
_refine_ls_number_restraints     373
_refine_ls_R_factor_all          0.2374
_refine_ls_R_factor_gt           0.1349
_refine_ls_restrained_S_all      1.133
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3198
_refine_ls_wR_factor_ref         0.4051
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C40-C35
 1.4 with sigma of 0.02
 C35-C40
 1.5 with sigma of 0.02
 C19-C20 \\sim C20-C15
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C16) = Uanis(C15) = Uanis(C20) = Uanis(C19) = Uanis(C18) = Uanis(C17) =
Uanis(C35) = Uanis(C36) = Uanis(C37) = Uanis(C38) = Uanis(C39) = Uanis(C40)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C14(H14), C5(H5), C2(H2), C34(H34), C40(H40), C24(H24), C23(H23),
 C22(H22), C3(H3), C31(H31), C25(H25), C10(H10), C11(H11), C4(H4), C33(H33),
 C13(H13), C39(H39), C38(H38), C36(H36), C37(H37), C20(H20), C19(H19), C16(H16),
  C18(H18), C17(H17)
;
_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 0.1466(5) 0.9272(11) 0.4650(3) 0.070(2) Uani 1 1 d . U . . .
O2 O 0.5958(5) 0.9280(12) 0.5313(3) 0.072(2) Uani 1 1 d . U . . .
C29 C 0.2891(8) 0.7990(17) 0.4220(4) 0.059(3) Uani 1 1 d . U . . .
O4 O 0.3878(11) 0.548(2) 0.6907(3) 0.164(5) Uani 1 1 d . U . . .
C30 C 0.3792(8) 0.6961(18) 0.4181(4) 0.066(3) Uani 1 1 d . U . . .
H30 H 0.425567 0.687814 0.441317 0.079 Uiso 1 1 calc R . . . .
C35 C 0.4241(16) 0.395(3) 0.3072(6) 0.1345(18) Uani 1 1 d D U . . .
C21 C 0.1361(9) 1.0087(15) 0.5045(4) 0.065(3) Uani 1 1 d . U . . .
C1 C 0.6084(8) 1.0116(16) 0.4941(5) 0.072(3) Uani 1 1 d . U . . .
C27 C 0.3132(8) 0.9469(15) 0.4959(4) 0.062(3) Uani 1 1 d . U . . .
C28 C 0.2593(7) 0.8854(15) 0.4605(4) 0.063(3) Uani 1 1 d . U . . .
C8 C 0.4871(8) 0.8937(16) 0.5370(4) 0.066(3) Uani 1 1 d . U . . .
C6 C 0.5070(8) 1.0214(15) 0.4729(4) 0.065(3) Uani 1 1 d . U . . .
C9 C 0.4593(9) 0.8024(17) 0.5762(4) 0.067(3) Uani 1 1 d . U . . .
C14 C 0.3654(7) 0.7000(18) 0.5789(4) 0.064(3) Uani 1 1 d . U . . .
H14 H 0.319178 0.691081 0.555660 0.077 Uiso 1 1 calc R . . . .
C26 C 0.2347(8) 1.0194(16) 0.5241(4) 0.064(3) Uani 1 1 d . U . . .
C5 C 0.5050(10) 1.1043(17) 0.4331(4) 0.078(3) Uani 1 1 d . U . . .
H5 H 0.440182 1.115799 0.418389 0.093 Uiso 1 1 calc R . . . .
C7 C 0.4314(8) 0.9451(16) 0.5007(4) 0.064(3) Uani 1 1 d . U . . .
C2 C 0.7047(9) 1.0697(16) 0.4767(4) 0.077(3) Uani 1 1 d . U . . .
H2 H 0.770796 1.056626 0.490476 0.093 Uiso 1 1 calc R . . . .
C34 C 0.2191(11) 0.808(2) 0.3862(5) 0.096(4) Uani 1 1 d . U . . .
H34 H 0.156009 0.874636 0.387858 0.115 Uiso 1 1 calc R . . . .
C40 C 0.3872(15) 0.228(3) 0.3214(6) 0.1345(18) Uani 1 1 d D U . . .
H40 H 0.322130 0.222252 0.336117 0.161 Uiso 1 1 calc R . . . .
C24 C 0.1443(9) 1.168(2) 0.5825(4) 0.083(4) Uani 1 1 d . U . . .
H24 H 0.146758 1.220979 0.609221 0.100 Uiso 1 1 calc R . . . .
C23 C 0.0453(10) 1.156(2) 0.5614(5) 0.092(4) Uani 1 1 d . U . . .
H23 H -0.017032 1.203620 0.573370 0.110 Uiso 1 1 calc R . . . .
C22 C 0.0413(10) 1.0704(18) 0.5216(5) 0.086(4) Uani 1 1 d . U . . .
H22 H -0.023970 1.056042 0.507268 0.103 Uiso 1 1 calc R . . . .
C3 C 0.6951(9) 1.1494(17) 0.4368(4) 0.081(3) Uani 1 1 d . U . . .
H3 H 0.757629 1.191559 0.423869 0.097 Uiso 1 1 calc R . . . .
C31 C 0.4053(10) 0.6050(18) 0.3822(4) 0.079(3) Uani 1 1 d . U . . .
H31 H 0.468713 0.538791 0.380841 0.095 Uiso 1 1 calc R . . . .
C12 C 0.4056(13) 0.633(2) 0.6508(4) 0.114(5) Uani 1 1 d . U . . .
C15 C 0.3237(16) 0.396(4) 0.6923(6) 0.1345(18) Uani 1 1 d D U . . .
O3 O 0.3565(12) 0.533(2) 0.3093(4) 0.165(6) Uani 1 1 d . U . . .
C25 C 0.2387(9) 1.1027(16) 0.5649(4) 0.075(3) Uani 1 1 d . U . . .
H25 H 0.303895 1.112820 0.579476 0.090 Uiso 1 1 calc R . . . .
C10 C 0.5237(11) 0.818(2) 0.6125(5) 0.103(5) Uani 1 1 d . U . . .
H10 H 0.585540 0.888040 0.611882 0.124 Uiso 1 1 calc R . . . .
C11 C 0.4968(13) 0.731(3) 0.6485(5) 0.124(7) Uani 1 1 d . U . . .
H11 H 0.541816 0.738090 0.672158 0.149 Uiso 1 1 calc R . . . .
C4 C 0.6001(10) 1.169(2) 0.4158(5) 0.094(4) Uani 1 1 d . U . . .
H4 H 0.598847 1.226684 0.389612 0.112 Uiso 1 1 calc R . . . .
C33 C 0.2433(12) 0.717(2) 0.3482(5) 0.108(5) Uani 1 1 d . U . . .
H33 H 0.198981 0.727082 0.324450 0.129 Uiso 1 1 calc R . . . .
C13 C 0.3416(10) 0.612(2) 0.6163(4) 0.083(4) Uani 1 1 d . U . . .
H13 H 0.281369 0.538060 0.617805 0.100 Uiso 1 1 calc R . . . .
C39 C 0.4392(16) 0.085(3) 0.3148(5) 0.1345(18) Uani 1 1 d . U . . .
H39 H 0.410180 -0.020603 0.325115 0.161 Uiso 1 1 calc R . . . .
C38 C 0.5274(16) 0.079(3) 0.2953(6) 0.1345(18) Uani 1 1 d . U . . .
H38 H 0.560927 -0.030344 0.290743 0.161 Uiso 1 1 calc R . . . .
C36 C 0.5189(15) 0.403(3) 0.2890(6) 0.1345(18) Uani 1 1 d . U . . .
H36 H 0.549167 0.512100 0.281884 0.161 Uiso 1 1 calc R . . . .
C32 C 0.3351(12) 0.612(2) 0.3474(5) 0.101(4) Uani 1 1 d . U . . .
C37 C 0.5766(14) 0.238(3) 0.2801(6) 0.1345(18) Uani 1 1 d . U . . .
H37 H 0.641743 0.236690 0.265323 0.161 Uiso 1 1 calc R . . . .
C20 C 0.2273(14) 0.417(3) 0.7104(6) 0.1345(18) Uani 1 1 d D U . . .
H20 H 0.211008 0.529431 0.720615 0.161 Uiso 1 1 calc R . . . .
C19 C 0.1565(16) 0.300(3) 0.7152(6) 0.1345(18) Uani 1 1 d D U . . .
H19 H 0.087557 0.329709 0.724746 0.161 Uiso 1 1 calc R . . . .
C16 C 0.3569(13) 0.239(3) 0.6774(5) 0.1345(18) Uani 1 1 d . U . . .
H16 H 0.420638 0.224245 0.662112 0.161 Uiso 1 1 calc R . . . .
C18 C 0.1820(15) 0.134(3) 0.7064(5) 0.1345(18) Uani 1 1 d . U . . .
H18 H 0.132335 0.044927 0.712749 0.161 Uiso 1 1 calc R . . . .
C17 C 0.2816(13) 0.086(3) 0.6878(5) 0.1345(18) Uani 1 1 d . U . . .
H17 H 0.299828 -0.032046 0.682179 0.161 Uiso 1 1 calc R . . . .


_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 C21 1.390(15) . ?
O1 C28 1.435(11) . ?
O2 C1 1.338(16) . ?
O2 C8 1.380(11) . ?
C29 C30 1.362(15) . ?
C29 C28 1.423(17) . ?
C29 C34 1.422(17) . ?
O4 C12 1.426(18) . ?
O4 C15 1.39(3) . ?
C30 C31 1.358(17) . ?
C35 C40 1.410(17) . ?
C35 O3 1.34(2) . ?
C35 C36 1.30(2) . ?
C21 C26 1.369(15) . ?
C21 C22 1.370(16) . ?
C1 C6 1.421(16) . ?
C1 C2 1.382(15) . ?
C27 C28 1.377(15) . ?
C27 C26 1.422(16) . ?
C27 C7 1.469(12) . ?
C8 C9 1.452(18) . ?
C8 C7 1.388(16) . ?
C6 C5 1.398(16) . ?
C6 C7 1.401(15) . ?
C9 C14 1.396(14) . ?
C9 C10 1.397(16) . ?
C14 C13 1.382(17) . ?
C26 C25 1.430(17) . ?
C5 C4 1.385(17) . ?
C2 C3 1.394(18) . ?
C34 C33 1.406(18) . ?
C40 C39 1.27(2) . ?
C24 C23 1.396(16) . ?
C24 C25 1.381(15) . ?
C23 C22 1.407(19) . ?
C3 C4 1.355(18) . ?
C31 C32 1.398(18) . ?
C12 C11 1.348(19) . ?
C12 C13 1.351(18) . ?
C15 C20 1.33(2) . ?
C15 C16 1.34(3) . ?
O3 C32 1.362(17) . ?
C10 C11 1.349(19) . ?
C33 C32 1.381(18) . ?
C39 C38 1.25(2) . ?
C38 C37 1.43(2) . ?
C36 C37 1.46(2) . ?
C20 C19 1.25(2) . ?
C19 C18 1.32(2) . ?
C16 C17 1.52(2) . ?
C18 C17 1.41(2) . ?

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
C21 O1 C28 106.0(8) . . ?
C1 O2 C8 108.3(8) . . ?
C30 C29 C28 123.3(10) . . ?
C30 C29 C34 117.0(12) . . ?
C34 C29 C28 119.6(10) . . ?
C15 O4 C12 119.3(13) . . ?
C31 C30 C29 123.7(12) . . ?
O3 C35 C40 118.4(19) . . ?
C36 C35 C40 118(2) . . ?
C36 C35 O3 123(2) . . ?
C26 C21 O1 110.1(10) . . ?
C26 C21 C22 124.5(13) . . ?
C22 C21 O1 125.4(11) . . ?
O2 C1 C6 109.3(10) . . ?
O2 C1 C2 126.5(11) . . ?
C2 C1 C6 124.0(14) . . ?
C28 C27 C26 107.5(9) . . ?
C28 C27 C7 124.1(9) . . ?
C26 C27 C7 128.3(9) . . ?
C29 C28 O1 115.9(9) . . ?
C27 C28 O1 108.4(9) . . ?
C27 C28 C29 135.7(9) . . ?
O2 C8 C9 115.4(9) . . ?
O2 C8 C7 109.0(10) . . ?
C7 C8 C9 135.4(9) . . ?
C5 C6 C1 117.2(11) . . ?
C5 C6 C7 136.7(11) . . ?
C7 C6 C1 106.1(11) . . ?
C14 C9 C8 120.7(10) . . ?
C14 C9 C10 118.0(12) . . ?
C10 C9 C8 121.3(10) . . ?
C13 C14 C9 119.6(10) . . ?
C21 C26 C27 107.8(10) . . ?
C21 C26 C25 117.4(10) . . ?
C27 C26 C25 134.7(10) . . ?
C4 C5 C6 119.6(13) . . ?
C8 C7 C27 125.4(9) . . ?
C8 C7 C6 107.1(9) . . ?
C6 C7 C27 126.7(10) . . ?
C1 C2 C3 114.7(12) . . ?
C33 C34 C29 121.2(12) . . ?
C39 C40 C35 123(2) . . ?
C25 C24 C23 121.8(13) . . ?
C24 C23 C22 118.9(12) . . ?
C21 C22 C23 118.3(13) . . ?
C4 C3 C2 124.0(12) . . ?
C30 C31 C32 118.8(12) . . ?
C11 C12 O4 114.9(13) . . ?
C11 C12 C13 120.8(14) . . ?
C13 C12 O4 124.2(14) . . ?
C20 C15 O4 115(2) . . ?
C20 C15 C16 122(2) . . ?
C16 C15 O4 122.7(19) . . ?
C35 O3 C32 120.4(14) . . ?
C24 C25 C26 119.1(11) . . ?
C11 C10 C9 120.3(13) . . ?
C12 C11 C10 121.1(14) . . ?
C3 C4 C5 120.3(14) . . ?
C32 C33 C34 117.9(13) . . ?
C12 C13 C14 120.1(12) . . ?
C38 C39 C40 124(3) . . ?
C39 C38 C37 120(2) . . ?
C35 C36 C37 119(2) . . ?
O3 C32 C31 123.3(13) . . ?
O3 C32 C33 115.2(13) . . ?
C33 C32 C31 121.2(13) . . ?
C38 C37 C36 116.3(18) . . ?
C19 C20 C15 127(3) . . ?
C20 C19 C18 118(2) . . ?
C15 C16 C17 114.2(19) . . ?
C19 C18 C17 123(2) . . ?
C18 C17 C16 115(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.455
_oxdiff_exptl_absorpt_empirical_full_min 0.589
