# Supplementary Information (SI) for Sensors & Diagnostics.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ona
_database_code_depnum_ccdc_archive 'CCDC 2490615'
loop_
_audit_author_name
_audit_author_address
'Narmatha Ganesan'
;Karunya Institute of Technology and Sciences (Deemed to be university), Coimbatore, Tamil Nadu
India
;
_audit_update_record             
;
2025-09-23 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_audit_creation_date             2024-07-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H38 O4'
_chemical_formula_sum            'C54 H38 O4'
_chemical_formula_weight         750.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54 H38 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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_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                   15.5100(12)
_cell_length_b                   11.3371(15)
_cell_length_c                   21.885(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.122(10)
_cell_angle_gamma                90
_cell_volume                     3847.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2672
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.4780
_cell_measurement_theta_min      3.6800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_av_unetI/netI     0.1348
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23941
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.541
_diffrn_reflns_theta_min         3.552
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  44.00   1.00  102.81    --   10.68 -99.00 -60.00   26
  2  ω    -43.00 -16.00   1.00  102.81    --  -10.84 -57.00-180.00   27
  3  ω     -8.00  17.00   1.00  102.81    --  -10.84 -57.00-180.00   25
  4  ω    -98.00  70.00   1.00  102.81    --  -10.84   0.00 120.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0330708000
_diffrn_orient_matrix_UB_12      0.0116814000
_diffrn_orient_matrix_UB_13      0.0220309000
_diffrn_orient_matrix_UB_21      0.0086976000
_diffrn_orient_matrix_UB_22      0.0545869000
_diffrn_orient_matrix_UB_23      -0.0144442000
_diffrn_orient_matrix_UB_31      -0.0303764000
_diffrn_orient_matrix_UB_32      0.0282823000
_diffrn_orient_matrix_UB_33      0.0188806000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3191
_reflns_number_total             9359
_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 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.90 (release 15-09-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2579
_refine_ls_R_factor_gt           0.1093
_refine_ls_restrained_S_all      1.049
_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)+(0.1665P)²+1.6470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3295
_refine_ls_wR_factor_ref         0.4105
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C24(H24), C50(H50), C46(H46), C17(H17), C12(H12), C41(H41),
 C44(H44), C40(H40), C52(H52), C19(H19), C5(H5), C35(H35), C3(H3), C36(H36),
 C20(H20), C37(H37), C43(H43), C27(H27), C11(H11), C38(H38), C4(H4), C23(H23),
 C29(H29), C26(H26), C53(H53), C28(H28), C13(H13), C48(H48), C51(H51), C16(H16),
  C6(H6), C47(H47), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O2 O 0.1475(2) 0.8957(3) 0.32960(18) 0.0674(11) Uani 1 1 d . . . . .
O1 O 0.3593(3) 1.0546(4) 0.3736(3) 0.0954(15) Uani 1 1 d . . . . .
O3 O 0.3625(2) 1.3259(5) 0.2742(2) 0.0901(15) Uani 1 1 d . . . . .
O4 O 0.1353(2) 0.5861(4) 0.2950(2) 0.0779(12) Uani 1 1 d . . . . .
C34 C -0.0367(3) 0.6965(5) 0.3205(2) 0.0529(13) Uani 1 1 d . . . . .
C22 C 0.2001(4) 1.3671(6) 0.4728(3) 0.0840(19) Uani 1 1 d . . . . .
H22 H 0.258487 1.380653 0.480147 0.101 Uiso 1 1 calc R U . . .
C24 C 0.0597(5) 1.3564(8) 0.5119(3) 0.108(3) Uani 1 1 d . . . . .
H24 H 0.022247 1.364193 0.544358 0.130 Uiso 1 1 calc R U . . .
C33 C 0.0486(3) 0.7415(5) 0.3292(2) 0.0527(13) Uani 1 1 d . . . . .
C50 C 0.5646(5) 0.6844(12) 0.4601(5) 0.150(4) Uani 1 1 d . . . . .
H50 H 0.603338 0.700185 0.491989 0.180 Uiso 1 1 calc R U . . .
C15 C 0.6014(3) 1.1397(6) 0.3098(3) 0.0679(16) Uani 1 1 d . . . . .
C46 C 0.3019(4) 0.6454(7) 0.4957(3) 0.085(2) Uani 1 1 d . . . . .
H46 H 0.243735 0.638048 0.504404 0.102 Uiso 1 1 calc R U . . .
C1 C 0.2670(4) 0.9756(6) 0.4464(3) 0.0728(17) Uani 1 1 d . . . . .
C49 C 0.4770(4) 0.6673(8) 0.4730(3) 0.104(3) Uani 1 1 d . . . . .
C17 C 0.5079(4) 0.9992(6) 0.3554(3) 0.0800(19) Uani 1 1 d . . . . .
H17 H 0.499838 0.924548 0.371922 0.096 Uiso 1 1 calc R U . . .
C32 C 0.0625(3) 0.8590(5) 0.3290(2) 0.0541(13) Uani 1 1 d . . . . .
C7 C 0.3408(4) 0.9506(6) 0.4078(3) 0.0826(19) Uani 1 1 d . . . . .
H7A H 0.390470 0.928751 0.432945 0.099 Uiso 1 1 calc R U . . .
H7B H 0.327383 0.885743 0.380343 0.099 Uiso 1 1 calc R U . . .
C31 C 0.1709(4) 1.0093(5) 0.3530(3) 0.0709(17) Uani 1 1 d . . . . .
H31A H 0.125352 1.065212 0.343152 0.085 Uiso 1 1 calc R U . . .
H31B H 0.222988 1.035976 0.333422 0.085 Uiso 1 1 calc R U . . .
C12 C 0.6316(4) 1.3634(8) 0.2645(3) 0.088(2) Uani 1 1 d . . . . .
H12 H 0.642610 1.438864 0.249968 0.105 Uiso 1 1 calc R U . . .
C10 C 0.5333(3) 1.2233(6) 0.3067(3) 0.0640(15) Uani 1 1 d . . . . .
C41 C -0.0049(4) 0.9405(5) 0.3219(3) 0.0676(15) Uani 1 1 d . . . . .
H41 H 0.006036 1.021105 0.322117 0.081 Uiso 1 1 calc R U . . .
C44 C 0.2646(3) 0.6270(5) 0.3863(3) 0.0635(15) Uani 1 1 d . . . . .
H44 H 0.280153 0.581634 0.352916 0.076 Uiso 1 1 calc R U . . .
C39 C -0.1058(3) 0.7785(6) 0.3143(2) 0.0617(15) Uani 1 1 d . . . . .
C54 C 0.4177(4) 0.6487(6) 0.4240(3) 0.0720(17) Uani 1 1 d . . . . .
C40 C -0.0877(4) 0.8984(6) 0.3148(3) 0.0644(15) Uani 1 1 d . . . . .
H40 H -0.132830 0.951914 0.310159 0.077 Uiso 1 1 calc R U . . .
C52 C 0.5365(4) 0.6585(8) 0.3554(4) 0.104(3) Uani 1 1 d . . . . .
H52 H 0.556731 0.653302 0.315796 0.124 Uiso 1 1 calc R U . . .
C19 C 0.3143(4) 1.2841(5) 0.3722(3) 0.0668(15) Uani 1 1 d . . . . .
H19 H 0.332841 1.260115 0.410919 0.080 Uiso 1 1 calc R U . . .
C5 C 0.2103(7) 1.0015(10) 0.5461(4) 0.126(3) Uani 1 1 d . . . . .
H5 H 0.218426 0.999333 0.588262 0.151 Uiso 1 1 calc R U . . .
C35 C -0.0561(3) 0.5763(5) 0.3192(3) 0.0640(15) Uani 1 1 d . . . . .
H35 H -0.012318 0.520740 0.323577 0.077 Uiso 1 1 calc R U . . .
C3 C 0.1195(5) 1.0330(7) 0.4588(3) 0.090(2) Uani 1 1 d . . . . .
H3 H 0.065577 1.051187 0.442016 0.108 Uiso 1 1 calc R U . . .
C36 C -0.1400(4) 0.5407(6) 0.3114(3) 0.0750(17) Uani 1 1 d . . . . .
H36 H -0.152277 0.460388 0.310714 0.090 Uiso 1 1 calc R U . . .
C30 C 0.0834(4) 1.3172(5) 0.4042(3) 0.0631(15) Uani 1 1 d . . . . .
C20 C 0.2355(4) 1.3271(5) 0.3656(3) 0.0676(16) Uani 1 1 d . . . . .
H20 H 0.218363 1.352194 0.326796 0.081 Uiso 1 1 calc R U . . .
C45 C 0.3271(3) 0.6389(5) 0.4362(3) 0.0645(15) Uani 1 1 d . . . . .
C9 C 0.4498(3) 1.1914(6) 0.3287(3) 0.0620(15) Uani 1 1 d . . . . .
C37 C -0.2058(4) 0.6189(7) 0.3047(3) 0.0815(19) Uani 1 1 d . . . . .
H37 H -0.261942 0.591483 0.299281 0.098 Uiso 1 1 calc R U . . .
C43 C 0.1866(3) 0.6762(5) 0.3849(2) 0.0614(14) Uani 1 1 d . . . . .
H43 H 0.170189 0.722549 0.417726 0.074 Uiso 1 1 calc R U . . .
C8 C 0.4405(3) 1.0804(6) 0.3534(3) 0.0699(16) Uani 1 1 d . . . . .
C42 C 0.1252(3) 0.6598(5) 0.3331(3) 0.0564(13) Uani 1 1 d . . . . .
C27 C -0.0919(4) 1.2609(7) 0.3884(4) 0.092(2) Uani 1 1 d . . . . .
H27 H -0.149507 1.239825 0.383417 0.110 Uiso 1 1 calc R U . . .
C11 C 0.5504(4) 1.3360(6) 0.2836(3) 0.0754(18) Uani 1 1 d . . . . .
H11 H 0.506708 1.392095 0.281275 0.090 Uiso 1 1 calc R U . . .
C2 C 0.1859(4) 1.0069(5) 0.4210(3) 0.0687(16) Uani 1 1 d . . . . .
C38 C -0.1904(3) 0.7371(7) 0.3058(3) 0.0711(17) Uani 1 1 d . . . . .
H38 H -0.235766 0.790118 0.300971 0.085 Uiso 1 1 calc R U . . .
C4 C 0.1309(7) 1.0328(9) 0.5215(4) 0.122(3) Uani 1 1 d . . . . .
H4 H 0.085889 1.053452 0.546815 0.146 Uiso 1 1 calc R U . . .
C25 C 0.0274(4) 1.3231(7) 0.4534(3) 0.0788(18) Uani 1 1 d . . . . .
C23 C 0.1447(5) 1.3767(8) 0.5206(3) 0.105(3) Uani 1 1 d . . . . .
H23 H 0.165876 1.397365 0.559147 0.126 Uiso 1 1 calc R U . . .
C29 C 0.0489(4) 1.2850(5) 0.3469(3) 0.0678(16) Uani 1 1 d . . . . .
H29 H 0.084552 1.282549 0.313283 0.081 Uiso 1 1 calc R U . . .
C26 C -0.0612(4) 1.2960(9) 0.4438(3) 0.104(3) Uani 1 1 d . . . . .
H26 H -0.098804 1.302412 0.476177 0.125 Uiso 1 1 calc R U . . .
C53 C 0.4504(4) 0.6461(6) 0.3652(3) 0.0790(19) Uani 1 1 d . . . . .
H53 H 0.412813 0.635639 0.332029 0.095 Uiso 1 1 calc R U . . .
C28 C -0.0376(4) 1.2567(6) 0.3397(3) 0.0741(17) Uani 1 1 d . . . . .
H28 H -0.059058 1.234633 0.301418 0.089 Uiso 1 1 calc R U . . .
C13 C 0.6981(4) 1.2806(9) 0.2665(3) 0.092(2) Uani 1 1 d . . . . .
H13 H 0.752621 1.300588 0.252950 0.111 Uiso 1 1 calc R U . . .
C48 C 0.4461(5) 0.6700(11) 0.5320(4) 0.141(4) Uani 1 1 d . . . . .
H48 H 0.485206 0.677025 0.564554 0.169 Uiso 1 1 calc R U . . .
C18 C 0.3735(3) 1.2725(5) 0.3218(3) 0.0607(14) Uani 1 1 d . . . . .
C51 C 0.5936(5) 0.6785(10) 0.4027(4) 0.131(4) Uani 1 1 d . . . . .
H51 H 0.652060 0.687896 0.395209 0.157 Uiso 1 1 calc R U . . .
C16 C 0.5842(4) 1.0297(7) 0.3332(3) 0.0810(19) Uani 1 1 d . . . . .
H16 H 0.628099 0.973812 0.333648 0.097 Uiso 1 1 calc R U . . .
C6 C 0.2770(6) 0.9736(8) 0.5089(3) 0.104(2) Uani 1 1 d . . . . .
H6 H 0.330096 0.952999 0.526189 0.124 Uiso 1 1 calc R U . . .
C47 C 0.3617(5) 0.6628(9) 0.5438(3) 0.115(3) Uani 1 1 d . . . . .
H47 H 0.342847 0.669267 0.583763 0.137 Uiso 1 1 calc R U . . .
C14 C 0.6829(4) 1.1722(8) 0.2881(3) 0.083(2) Uani 1 1 d . . . . .
H14 H 0.727216 1.116944 0.288703 0.099 Uiso 1 1 calc R U . . .
C21 C 0.1731(4) 1.3384(5) 0.4147(3) 0.0656(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C32 1.383(6) . ?
O2 C31 1.430(7) . ?
O1 C7 1.428(8) . ?
O1 C8 1.374(7) . ?
O3 C18 1.212(7) . ?
O4 C42 1.193(6) . ?
C34 C33 1.427(7) . ?
C34 C39 1.423(8) . ?
C34 C35 1.396(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.370(9) . ?
C22 C21 1.371(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.417(10) . ?
C24 C23 1.348(11) . ?
C33 C32 1.350(7) . ?
C33 C42 1.507(7) . ?
C50 H50 0.9300 . ?
C50 C49 1.407(10) . ?
C50 C51 1.344(12) . ?
C15 C10 1.419(8) . ?
C15 C16 1.376(9) . ?
C15 C14 1.408(8) . ?
C46 H46 0.9300 . ?
C46 C45 1.367(8) . ?
C46 C47 1.404(10) . ?
C1 C7 1.464(8) . ?
C1 C2 1.411(9) . ?
C1 C6 1.373(9) . ?
C49 C54 1.414(9) . ?
C49 C48 1.388(10) . ?
C17 H17 0.9300 . ?
C17 C8 1.394(9) . ?
C17 C16 1.333(8) . ?
C32 C41 1.401(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C2 1.502(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.370(8) . ?
C12 C13 1.394(11) . ?
C10 C9 1.437(7) . ?
C10 C11 1.401(9) . ?
C41 H41 0.9300 . ?
C41 C40 1.375(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.452(8) . ?
C44 C43 1.331(7) . ?
C39 C40 1.389(8) . ?
C39 C38 1.402(8) . ?
C54 C45 1.440(8) . ?
C54 C53 1.392(8) . ?
C40 H40 0.9300 . ?
C52 H52 0.9300 . ?
C52 C53 1.364(8) . ?
C52 C51 1.368(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.320(8) . ?
C19 C18 1.455(8) . ?
C5 H5 0.9300 . ?
C5 C4 1.380(13) . ?
C5 C6 1.365(11) . ?
C35 H35 0.9300 . ?
C35 C36 1.370(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.366(8) . ?
C3 C4 1.380(11) . ?
C36 H36 0.9300 . ?
C36 C37 1.358(9) . ?
C30 C25 1.399(8) . ?
C30 C29 1.402(8) . ?
C30 C21 1.425(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.466(8) . ?
C9 C8 1.378(9) . ?
C9 C18 1.505(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.361(9) . ?
C43 H43 0.9300 . ?
C43 C42 1.479(8) . ?
C27 H27 0.9300 . ?
C27 C26 1.353(10) . ?
C27 C28 1.373(9) . ?
C11 H11 0.9300 . ?
C38 H38 0.9300 . ?
C4 H4 0.9300 . ?
C25 C26 1.419(10) . ?
C23 H23 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.384(8) . ?
C26 H26 0.9300 . ?
C53 H53 0.9300 . ?
C28 H28 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.340(10) . ?
C48 H48 0.9300 . ?
C48 C47 1.341(10) . ?
C51 H51 0.9300 . ?
C16 H16 0.9300 . ?
C6 H6 0.9300 . ?
C47 H47 0.9300 . ?
C14 H14 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
C32 O2 C31 120.7(4) . . ?
C8 O1 C7 122.6(5) . . ?
C39 C34 C33 118.3(5) . . ?
C35 C34 C33 123.4(5) . . ?
C35 C34 C39 118.3(5) . . ?
C23 C22 H22 118.6 . . ?
C23 C22 C21 122.8(7) . . ?
C21 C22 H22 118.6 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(6) . . ?
C34 C33 C42 121.1(5) . . ?
C32 C33 C34 119.9(5) . . ?
C32 C33 C42 118.8(5) . . ?
C49 C50 H50 119.2 . . ?
C51 C50 H50 119.2 . . ?
C51 C50 C49 121.6(8) . . ?
C16 C15 C10 118.3(5) . . ?
C16 C15 C14 123.0(6) . . ?
C14 C15 C10 118.7(7) . . ?
C45 C46 H46 119.2 . . ?
C45 C46 C47 121.7(6) . . ?
C47 C46 H46 119.2 . . ?
C2 C1 C7 121.5(6) . . ?
C6 C1 C7 119.8(7) . . ?
C6 C1 C2 118.6(6) . . ?
C50 C49 C54 119.0(7) . . ?
C48 C49 C50 122.4(7) . . ?
C48 C49 C54 118.6(6) . . ?
C8 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C8 119.2(7) . . ?
O2 C32 C41 120.8(5) . . ?
C33 C32 O2 116.7(4) . . ?
C33 C32 C41 122.2(5) . . ?
O1 C7 C1 108.1(5) . . ?
O1 C7 H7A 110.1 . . ?
O1 C7 H7B 110.1 . . ?
C1 C7 H7A 110.1 . . ?
C1 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
O2 C31 H31A 109.3 . . ?
O2 C31 H31B 109.3 . . ?
O2 C31 C2 111.8(5) . . ?
H31A C31 H31B 107.9 . . ?
C2 C31 H31A 109.3 . . ?
C2 C31 H31B 109.3 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.4(8) . . ?
C13 C12 H12 119.3 . . ?
C15 C10 C9 119.3(6) . . ?
C11 C10 C15 118.7(5) . . ?
C11 C10 C9 121.9(6) . . ?
C32 C41 H41 120.8 . . ?
C40 C41 C32 118.5(6) . . ?
C40 C41 H41 120.8 . . ?
C45 C44 H44 117.6 . . ?
C43 C44 H44 117.6 . . ?
C43 C44 C45 124.9(5) . . ?
C40 C39 C34 119.1(5) . . ?
C40 C39 C38 121.2(5) . . ?
C38 C39 C34 119.7(6) . . ?
C49 C54 C45 119.5(6) . . ?
C53 C54 C49 117.4(6) . . ?
C53 C54 C45 123.0(5) . . ?
C41 C40 C39 121.9(5) . . ?
C41 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
C53 C52 H52 119.3 . . ?
C53 C52 C51 121.3(7) . . ?
C51 C52 H52 119.3 . . ?
C20 C19 H19 118.4 . . ?
C20 C19 C18 123.1(6) . . ?
C18 C19 H19 118.4 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C6 C5 C4 120.5(8) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(5) . . ?
C36 C35 H35 120.2 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(8) . . ?
C4 C3 H3 119.4 . . ?
C35 C36 H36 119.0 . . ?
C37 C36 C35 122.1(7) . . ?
C37 C36 H36 119.0 . . ?
C25 C30 C29 117.9(5) . . ?
C25 C30 C21 119.2(6) . . ?
C29 C30 C21 122.8(5) . . ?
C19 C20 H20 117.4 . . ?
C19 C20 C21 125.1(6) . . ?
C21 C20 H20 117.4 . . ?
C46 C45 C44 121.4(5) . . ?
C46 C45 C54 118.1(5) . . ?
C54 C45 C44 120.5(5) . . ?
C10 C9 C18 121.7(6) . . ?
C8 C9 C10 117.6(5) . . ?
C8 C9 C18 120.6(5) . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(6) . . ?
C38 C37 H37 119.7 . . ?
C44 C43 H43 118.8 . . ?
C44 C43 C42 122.5(5) . . ?
C42 C43 H43 118.8 . . ?
O1 C8 C17 122.8(6) . . ?
O1 C8 C9 115.1(5) . . ?
C9 C8 C17 122.0(5) . . ?
O4 C42 C33 120.3(5) . . ?
O4 C42 C43 122.2(5) . . ?
C43 C42 C33 117.5(5) . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.7(6) . . ?
C28 C27 H27 120.2 . . ?
C12 C11 C10 119.9(6) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C1 C2 C31 120.9(5) . . ?
C3 C2 C1 119.5(6) . . ?
C3 C2 C31 119.5(6) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 C39 119.7(6) . . ?
C37 C38 H38 120.1 . . ?
C5 C4 C3 119.0(8) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C24 C25 C26 121.1(6) . . ?
C30 C25 C24 119.6(6) . . ?
C30 C25 C26 119.3(6) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(7) . . ?
C24 C23 H23 119.8 . . ?
C30 C29 H29 119.5 . . ?
C28 C29 C30 121.0(5) . . ?
C28 C29 H29 119.5 . . ?
C27 C26 C25 121.3(6) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C54 C53 H53 119.4 . . ?
C52 C53 C54 121.2(6) . . ?
C52 C53 H53 119.4 . . ?
C27 C28 C29 120.7(6) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(6) . . ?
C14 C13 H13 120.2 . . ?
C49 C48 H48 118.9 . . ?
C47 C48 C49 122.3(7) . . ?
C47 C48 H48 118.9 . . ?
O3 C18 C19 121.7(5) . . ?
O3 C18 C9 119.2(5) . . ?
C19 C18 C9 119.1(5) . . ?
C50 C51 C52 119.4(7) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
C15 C16 H16 118.3 . . ?
C17 C16 C15 123.4(6) . . ?
C17 C16 H16 118.3 . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.2(8) . . ?
C5 C6 H6 119.4 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.8(7) . . ?
C48 C47 H47 120.1 . . ?
C15 C14 H14 119.2 . . ?
C13 C14 C15 121.6(7) . . ?
C13 C14 H14 119.2 . . ?
C22 C21 C30 117.9(5) . . ?
C22 C21 C20 120.4(6) . . ?
C30 C21 C20 121.6(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
O2 C32 C41 C40 172.9(5) . . . . ?
O2 C31 C2 C1 85.8(7) . . . . ?
O2 C31 C2 C3 -92.8(7) . . . . ?
C34 C33 C32 O2 -171.8(4) . . . . ?
C34 C33 C32 C41 1.6(8) . . . . ?
C34 C33 C42 O4 50.5(7) . . . . ?
C34 C33 C42 C43 -130.2(5) . . . . ?
C34 C39 C40 C41 -1.0(8) . . . . ?
C34 C39 C38 C37 1.3(8) . . . . ?
C34 C35 C36 C37 0.1(9) . . . . ?
C24 C25 C26 C27 -178.1(8) . . . . ?
C33 C34 C39 C40 2.3(7) . . . . ?
C33 C34 C39 C38 -179.9(5) . . . . ?
C33 C34 C35 C36 179.1(5) . . . . ?
C33 C32 C41 C40 -0.3(8) . . . . ?
C50 C49 C54 C45 -175.9(9) . . . . ?
C50 C49 C54 C53 1.3(12) . . . . ?
C50 C49 C48 C47 174.7(11) . . . . ?
C15 C10 C9 C8 1.4(8) . . . . ?
C15 C10 C9 C18 -174.8(5) . . . . ?
C15 C10 C11 C12 0.1(9) . . . . ?
C49 C50 C51 C52 1.8(18) . . . . ?
C49 C54 C45 C46 -1.5(10) . . . . ?
C49 C54 C45 C44 176.2(7) . . . . ?
C49 C54 C53 C52 1.3(11) . . . . ?
C49 C48 C47 C46 3.6(17) . . . . ?
C32 O2 C31 C2 86.0(6) . . . . ?
C32 C33 C42 O4 -124.1(6) . . . . ?
C32 C33 C42 C43 55.2(7) . . . . ?
C32 C41 C40 C39 -0.1(9) . . . . ?
C7 O1 C8 C17 11.2(10) . . . . ?
C7 O1 C8 C9 -171.2(6) . . . . ?
C7 C1 C2 C31 3.4(9) . . . . ?
C7 C1 C2 C3 -178.0(6) . . . . ?
C7 C1 C6 C5 177.1(8) . . . . ?
C31 O2 C32 C33 -155.3(5) . . . . ?
C31 O2 C32 C41 31.2(7) . . . . ?
C12 C13 C14 C15 -1.0(11) . . . . ?
C10 C15 C16 C17 -2.8(10) . . . . ?
C10 C15 C14 C13 2.2(10) . . . . ?
C10 C9 C8 O1 -179.9(5) . . . . ?
C10 C9 C8 C17 -2.2(9) . . . . ?
C10 C9 C18 O3 41.3(8) . . . . ?
C10 C9 C18 C19 -139.1(6) . . . . ?
C44 C43 C42 O4 13.6(9) . . . . ?
C44 C43 C42 C33 -165.7(5) . . . . ?
C39 C34 C33 C32 -2.6(7) . . . . ?
C39 C34 C33 C42 -177.1(5) . . . . ?
C39 C34 C35 C36 0.8(8) . . . . ?
C54 C49 C48 C47 -4.2(16) . . . . ?
C40 C39 C38 C37 179.0(5) . . . . ?
C19 C20 C21 C22 36.1(9) . . . . ?
C19 C20 C21 C30 -142.3(6) . . . . ?
C35 C34 C33 C32 179.0(5) . . . . ?
C35 C34 C33 C42 4.5(7) . . . . ?
C35 C34 C39 C40 -179.3(5) . . . . ?
C35 C34 C39 C38 -1.5(7) . . . . ?
C35 C36 C37 C38 -0.4(10) . . . . ?
C36 C37 C38 C39 -0.4(9) . . . . ?
C30 C25 C26 C27 2.1(12) . . . . ?
C30 C29 C28 C27 0.8(9) . . . . ?
C20 C19 C18 O3 17.7(9) . . . . ?
C20 C19 C18 C9 -161.9(6) . . . . ?
C45 C46 C47 C48 -2.0(14) . . . . ?
C45 C44 C43 C42 -179.3(5) . . . . ?
C45 C54 C53 C52 178.4(7) . . . . ?
C9 C10 C11 C12 178.4(6) . . . . ?
C43 C44 C45 C46 35.0(9) . . . . ?
C43 C44 C45 C54 -142.7(6) . . . . ?
C8 O1 C7 C1 152.3(6) . . . . ?
C8 C17 C16 C15 2.1(11) . . . . ?
C8 C9 C18 O3 -134.8(6) . . . . ?
C8 C9 C18 C19 44.8(8) . . . . ?
C42 C33 C32 O2 2.9(7) . . . . ?
C42 C33 C32 C41 176.3(5) . . . . ?
C11 C12 C13 C14 -0.7(11) . . . . ?
C11 C10 C9 C8 -176.8(5) . . . . ?
C11 C10 C9 C18 7.0(8) . . . . ?
C2 C1 C7 O1 61.2(8) . . . . ?
C2 C1 C6 C5 -0.1(12) . . . . ?
C2 C3 C4 C5 -2.3(13) . . . . ?
C38 C39 C40 C41 -178.8(5) . . . . ?
C4 C5 C6 C1 -0.2(15) . . . . ?
C4 C3 C2 C1 2.0(10) . . . . ?
C4 C3 C2 C31 -179.4(7) . . . . ?
C25 C24 C23 C22 1.0(14) . . . . ?
C25 C30 C29 C28 -1.7(9) . . . . ?
C25 C30 C21 C22 -1.9(9) . . . . ?
C25 C30 C21 C20 176.6(6) . . . . ?
C23 C22 C21 C30 -0.3(10) . . . . ?
C23 C22 C21 C20 -178.8(7) . . . . ?
C23 C24 C25 C30 -3.2(12) . . . . ?
C23 C24 C25 C26 177.1(9) . . . . ?
C29 C30 C25 C24 -179.4(7) . . . . ?
C29 C30 C25 C26 0.3(9) . . . . ?
C29 C30 C21 C22 -178.7(6) . . . . ?
C29 C30 C21 C20 -0.3(9) . . . . ?
C26 C27 C28 C29 1.7(11) . . . . ?
C53 C54 C45 C46 -178.5(6) . . . . ?
C53 C54 C45 C44 -0.8(10) . . . . ?
C53 C52 C51 C50 0.9(16) . . . . ?
C28 C27 C26 C25 -3.1(13) . . . . ?
C13 C12 C11 C10 1.1(10) . . . . ?
C48 C49 C54 C45 3.0(12) . . . . ?
C48 C49 C54 C53 -179.8(8) . . . . ?
C18 C19 C20 C21 178.7(5) . . . . ?
C18 C9 C8 O1 -3.6(8) . . . . ?
C18 C9 C8 C17 174.0(6) . . . . ?
C51 C50 C49 C54 -2.8(17) . . . . ?
C51 C50 C49 C48 178.2(11) . . . . ?
C51 C52 C53 C54 -2.5(13) . . . . ?
C16 C15 C10 C9 1.0(8) . . . . ?
C16 C15 C10 C11 179.2(6) . . . . ?
C16 C15 C14 C13 -178.8(7) . . . . ?
C16 C17 C8 O1 178.0(6) . . . . ?
C16 C17 C8 C9 0.6(10) . . . . ?
C6 C1 C7 O1 -116.0(7) . . . . ?
C6 C1 C2 C31 -179.4(6) . . . . ?
C6 C1 C2 C3 -0.8(9) . . . . ?
C6 C5 C4 C3 1.4(15) . . . . ?
C47 C46 C45 C44 -176.8(7) . . . . ?
C47 C46 C45 C54 0.9(10) . . . . ?
C14 C15 C10 C9 180.0(5) . . . . ?
C14 C15 C10 C11 -1.8(8) . . . . ?
C14 C15 C16 C17 178.2(7) . . . . ?
C21 C22 C23 C24 0.8(13) . . . . ?
C21 C30 C25 C24 3.6(10) . . . . ?
C21 C30 C25 C26 -176.7(7) . . . . ?
C21 C30 C29 C28 175.2(6) . . . . ?

_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 1.689
_oxdiff_exptl_absorpt_empirical_full_min 0.706
