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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_sdnm_21cif_0m
_database_code_depnum_ccdc_archive 'CCDC 2411678'
loop_
_audit_author_name
_audit_author_address
'Kamlesh Satpute'
;Indian Institute of Technology Ropar
India
;
_audit_update_record             
;
2024-12-19 deposited with the CCDC.	2025-02-21 downloaded from the CCDC.
;
_audit_creation_date             2024-06-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H42'
_chemical_formula_sum            'C58 H42'
_chemical_formula_weight         738.91
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7801(16)
_cell_length_b                   12.750(3)
_cell_length_c                   21.284(6)
_cell_angle_alpha                74.037(9)
_cell_angle_beta                 80.782(9)
_cell_angle_gamma                86.993(7)
_cell_volume                     2003.7(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7866
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0837 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.8074.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.125
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17858
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.449
_diffrn_reflns_theta_min         2.014
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6606
_reflns_number_total             8152
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         8152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0660P)²+0.5431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1516
_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), C14(H14), C15(H15), C20(H20), C26(H26), C29(H29), C30(H30), C34(H34),
 C35(H35), C36(H36), C37(H37), C42(H42), C43(H43), C44(H44), C45(H45), C48(H48),
  C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,
 H25C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C)
;
_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
C1 C 0.9655(5) 0.3739(3) -0.02231(14) 0.1090(11) Uani 1 1 d . . . . .
H1A H 0.961521 0.327674 -0.050850 0.163 Uiso 1 1 calc R U . . .
H1B H 1.084219 0.382073 -0.017410 0.163 Uiso 1 1 calc R U . . .
H1C H 0.916994 0.444117 -0.041197 0.163 Uiso 1 1 calc R U . . .
C2 C 0.8610(3) 0.32287(19) 0.04491(11) 0.0693(6) Uani 1 1 d . . . . .
C3 C 0.6921(3) 0.35596(19) 0.06070(11) 0.0706(6) Uani 1 1 d . . . . .
H3 H 0.644740 0.412295 0.030244 0.085 Uiso 1 1 calc R U . . .
C4 C 0.5904(3) 0.30798(17) 0.12062(10) 0.0564(5) Uani 1 1 d . . . . .
C5 C 0.6607(2) 0.22423(14) 0.16695(8) 0.0434(4) Uani 1 1 d . . . . .
C6 C 0.5518(2) 0.16698(14) 0.22983(8) 0.0428(4) Uani 1 1 d . . . . .
C7 C 0.5156(2) 0.19675(14) 0.28817(8) 0.0408(4) Uani 1 1 d . . . . .
C8 C 0.4080(2) 0.11335(13) 0.33794(8) 0.0379(4) Uani 1 1 d . . . . .
C9 C 0.3700(2) 0.12356(13) 0.40102(8) 0.0370(4) Uani 1 1 d . . . . .
C10 C 0.4073(2) 0.22655(13) 0.41377(8) 0.0380(4) Uani 1 1 d . . . . .
C11 C 0.3339(2) 0.22562(13) 0.47810(8) 0.0364(3) Uani 1 1 d . . . . .
C12 C 0.3173(2) 0.31580(13) 0.50806(8) 0.0361(3) Uani 1 1 d . . . . .
C13 C 0.3246(2) 0.30980(13) 0.57387(8) 0.0370(4) Uani 1 1 d . . . . .
C14 C 0.3854(2) 0.22312(14) 0.62445(9) 0.0425(4) Uani 1 1 d . . . . .
H14 H 0.431984 0.159905 0.614483 0.051 Uiso 1 1 calc R U . . .
C15 C 0.3752(2) 0.23307(14) 0.68671(9) 0.0444(4) Uani 1 1 d . . . . .
H15 H 0.419180 0.178132 0.718962 0.053 Uiso 1 1 calc R U . . .
C16 C 0.2965(2) 0.32821(14) 0.70270(8) 0.0406(4) Uani 1 1 d . . . . .
C17 C 0.2690(2) 0.35292(14) 0.76248(8) 0.0434(4) Uani 1 1 d . . . . .
C18 C 0.3216(3) 0.28967(15) 0.82621(9) 0.0488(4) Uani 1 1 d . . . . .
C19 C 0.4757(3) 0.31784(19) 0.84417(11) 0.0641(6) Uani 1 1 d . . . . .
C20 C 0.5163(4) 0.2640(2) 0.90643(13) 0.0809(8) Uani 1 1 d . . . . .
H20 H 0.617389 0.282777 0.918725 0.097 Uiso 1 1 calc R U . . .
C21 C 0.4122(5) 0.1840(2) 0.95036(12) 0.0855(9) Uani 1 1 d . . . . .
C22 C 0.4545(6) 0.1297(3) 1.01959(14) 0.1338(16) Uani 1 1 d . . . . .
H22A H 0.386379 0.064900 1.038791 0.201 Uiso 1 1 calc R U . . .
H22B H 0.427631 0.179270 1.046633 0.201 Uiso 1 1 calc R U . . .
H22C H 0.576018 0.110861 1.016914 0.201 Uiso 1 1 calc R U . . .
C23 C 0.4036(4) 0.3435(3) 0.13369(14) 0.0928(9) Uani 1 1 d . . . . .
H23A H 0.376567 0.399848 0.096119 0.139 Uiso 1 1 calc R U . . .
H23B H 0.386548 0.371025 0.171959 0.139 Uiso 1 1 calc R U . . .
H23C H 0.328693 0.282411 0.141310 0.139 Uiso 1 1 calc R U . . .
C24 C 0.8327(3) 0.19028(17) 0.15272(10) 0.0548(5) Uani 1 1 d . . . . .
C25 C 0.9143(4) 0.1035(2) 0.20296(14) 0.0907(9) Uani 1 1 d . . . . .
H25A H 1.025847 0.083078 0.182900 0.136 Uiso 1 1 calc R U . . .
H25B H 0.840295 0.040786 0.218635 0.136 Uiso 1 1 calc R U . . .
H25C H 0.928810 0.131135 0.239403 0.136 Uiso 1 1 calc R U . . .
C26 C 0.9286(3) 0.2404(2) 0.09173(12) 0.0685(6) Uani 1 1 d . . . . .
H26 H 1.042789 0.217405 0.082041 0.082 Uiso 1 1 calc R U . . .
C27 C 0.4567(2) 0.06672(14) 0.23837(8) 0.0417(4) Uani 1 1 d . . . . .
C28 C 0.3648(2) 0.03392(13) 0.30339(8) 0.0388(4) Uani 1 1 d . . . . .
C29 C 0.5694(2) 0.29061(14) 0.30420(9) 0.0449(4) Uani 1 1 d . . . . .
H29 H 0.643293 0.340989 0.273054 0.054 Uiso 1 1 calc R U . . .
C30 C 0.5133(2) 0.30636(14) 0.36449(9) 0.0433(4) Uani 1 1 d . . . . .
H30 H 0.543781 0.369367 0.373861 0.052 Uiso 1 1 calc R U . . .
C31 C 0.2881(2) 0.05227(13) 0.46427(8) 0.0366(3) Uani 1 1 d . . . . .
C32 C 0.2615(2) 0.11472(13) 0.51064(8) 0.0372(4) Uani 1 1 d . . . . .
C33 C 0.1743(2) 0.45660(14) 0.75394(8) 0.0417(4) Uani 1 1 d . . . . .
C34 C 0.1068(2) 0.51167(16) 0.80074(9) 0.0494(4) Uani 1 1 d . . . . .
H34 H 0.127475 0.486019 0.844209 0.059 Uiso 1 1 calc R U . . .
C35 C 0.0082(3) 0.60525(17) 0.78140(11) 0.0564(5) Uani 1 1 d . . . . .
H35 H -0.037566 0.642864 0.812147 0.068 Uiso 1 1 calc R U . . .
C36 C -0.0229(3) 0.64337(17) 0.71669(11) 0.0563(5) Uani 1 1 d . . . . .
H36 H -0.092143 0.705212 0.704864 0.068 Uiso 1 1 calc R U . . .
C37 C 0.0478(2) 0.59057(14) 0.66893(10) 0.0460(4) Uani 1 1 d . . . . .
H37 H 0.027323 0.617421 0.625487 0.055 Uiso 1 1 calc R U . . .
C38 C 0.1492(2) 0.49743(13) 0.68709(8) 0.0393(4) Uani 1 1 d . . . . .
C39 C 0.2344(2) 0.41843(13) 0.65181(8) 0.0376(4) Uani 1 1 d . . . . .
C40 C 0.2633(2) 0.41294(13) 0.58780(8) 0.0363(3) Uani 1 1 d . . . . .
C41 C 0.2387(2) 0.48898(13) 0.52365(8) 0.0378(4) Uani 1 1 d . . . . .
C42 C 0.2001(3) 0.59944(14) 0.50541(9) 0.0493(4) Uani 1 1 d . . . . .
H42 H 0.185467 0.639031 0.536674 0.059 Uiso 1 1 calc R U . . .
C43 C 0.1835(3) 0.65072(15) 0.43987(10) 0.0563(5) Uani 1 1 d . . . . .
H43 H 0.156489 0.724758 0.427391 0.068 Uiso 1 1 calc R U . . .
C44 C 0.2067(3) 0.59233(15) 0.39332(9) 0.0529(5) Uani 1 1 d . . . . .
H44 H 0.192673 0.627127 0.349892 0.064 Uiso 1 1 calc R U . . .
C45 C 0.2510(2) 0.48195(14) 0.41052(9) 0.0445(4) Uani 1 1 d . . . . .
H45 H 0.267265 0.443312 0.378755 0.053 Uiso 1 1 calc R U . . .
C46 C 0.2705(2) 0.43008(13) 0.47555(8) 0.0365(3) Uani 1 1 d . . . . .
C47 C 0.2169(3) 0.20692(17) 0.86932(10) 0.0647(6) Uani 1 1 d . . . . .
C48 C 0.2661(4) 0.1548(2) 0.93099(12) 0.0850(8) Uani 1 1 d . . . . .
H48 H 0.197528 0.098621 0.959647 0.102 Uiso 1 1 calc R U . . .
C49 C 0.5950(4) 0.4027(3) 0.79666(16) 0.1039(10) Uani 1 1 d . . . . .
H49A H 0.632679 0.380799 0.756921 0.156 Uiso 1 1 calc R U . . .
H49B H 0.694423 0.410327 0.816505 0.156 Uiso 1 1 calc R U . . .
H49C H 0.534018 0.471268 0.786205 0.156 Uiso 1 1 calc R U . . .
C50 C 0.0508(4) 0.1769(3) 0.85078(15) 0.1014(10) Uani 1 1 d . . . . .
H50A H -0.021949 0.240573 0.840289 0.152 Uiso 1 1 calc R U . . .
H50B H -0.009390 0.122658 0.887221 0.152 Uiso 1 1 calc R U . . .
H50C H 0.077802 0.148345 0.813013 0.152 Uiso 1 1 calc R U . . .
C51 C 0.1782(2) 0.06864(14) 0.57429(8) 0.0439(4) Uani 1 1 d . . . . .
H51 H 0.151844 0.110553 0.604138 0.053 Uiso 1 1 calc R U . . .
C52 C 0.1347(3) -0.04132(15) 0.59289(9) 0.0515(5) Uani 1 1 d . . . . .
H52 H 0.079441 -0.072909 0.635609 0.062 Uiso 1 1 calc R U . . .
C53 C 0.1722(3) -0.10408(15) 0.54888(9) 0.0517(5) Uani 1 1 d . . . . .
H53 H 0.146579 -0.178088 0.562706 0.062 Uiso 1 1 calc R U . . .
C54 C 0.2478(2) -0.05757(14) 0.48415(9) 0.0453(4) Uani 1 1 d . . . . .
H54 H 0.271283 -0.099790 0.454375 0.054 Uiso 1 1 calc R U . . .
C55 C 0.2483(2) -0.05120(14) 0.32011(9) 0.0445(4) Uani 1 1 d . . . . .
H55 H 0.184212 -0.072180 0.362303 0.053 Uiso 1 1 calc R U . . .
C56 C 0.2279(3) -0.10530(15) 0.27299(10) 0.0511(5) Uani 1 1 d . . . . .
H56 H 0.148450 -0.161868 0.283915 0.061 Uiso 1 1 calc R U . . .
C57 C 0.3240(3) -0.07607(15) 0.21031(10) 0.0530(5) Uani 1 1 d . . . . .
H57 H 0.310974 -0.114342 0.179966 0.064 Uiso 1 1 calc R U . . .
C58 C 0.4392(3) 0.00976(15) 0.19256(9) 0.0488(4) Uani 1 1 d . . . . .
H58 H 0.504355 0.029221 0.150518 0.059 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
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.517(3) . ?
C2 C3 1.376(3) . ?
C2 C26 1.382(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(3) . ?
C4 C5 1.394(3) . ?
C4 C23 1.505(3) . ?
C5 C6 1.485(2) . ?
C5 C24 1.397(3) . ?
C6 C7 1.379(2) . ?
C6 C27 1.464(3) . ?
C7 C8 1.464(2) . ?
C7 C29 1.431(2) . ?
C8 C9 1.368(2) . ?
C8 C28 1.485(2) . ?
C9 C10 1.464(2) . ?
C9 C31 1.469(2) . ?
C10 C11 1.394(2) . ?
C10 C30 1.428(2) . ?
C11 C12 1.452(2) . ?
C11 C32 1.488(2) . ?
C12 C13 1.392(2) . ?
C12 C46 1.485(2) . ?
C13 C14 1.434(2) . ?
C13 C40 1.466(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.355(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.430(2) . ?
C16 C17 1.375(2) . ?
C16 C39 1.468(2) . ?
C17 C18 1.483(2) . ?
C17 C33 1.460(2) . ?
C18 C19 1.407(3) . ?
C18 C47 1.391(3) . ?
C19 C20 1.392(3) . ?
C19 C49 1.503(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.375(4) . ?
C21 C22 1.526(3) . ?
C21 C48 1.371(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.505(3) . ?
C24 C26 1.390(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9300 . ?
C27 C28 1.413(2) . ?
C27 C58 1.392(2) . ?
C28 C55 1.384(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.353(2) . ?
C30 H30 0.9300 . ?
C31 C32 1.414(2) . ?
C31 C54 1.384(2) . ?
C32 C51 1.386(2) . ?
C33 C34 1.393(2) . ?
C33 C38 1.416(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.384(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.385(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.396(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.389(2) . ?
C38 C39 1.485(2) . ?
C39 C40 1.366(2) . ?
C40 C41 1.475(2) . ?
C41 C42 1.384(2) . ?
C41 C46 1.413(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.392(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.379(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.393(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.389(2) . ?
C47 C48 1.402(3) . ?
C47 C50 1.507(4) . ?
C48 H48 0.9300 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51 0.9300 . ?
C51 C52 1.392(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.380(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.387(3) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C55 C56 1.396(2) . ?
C56 H56 0.9300 . ?
C56 C57 1.383(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.383(3) . ?
C58 H58 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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 C26 117.5(2) . . ?
C26 C2 C1 121.9(2) . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.1(2) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 119.46(19) . . ?
C3 C4 C23 119.7(2) . . ?
C5 C4 C23 120.78(19) . . ?
C4 C5 C6 120.64(16) . . ?
C4 C5 C24 119.67(17) . . ?
C24 C5 C6 119.62(16) . . ?
C7 C6 C5 128.65(16) . . ?
C7 C6 C27 107.87(15) . . ?
C27 C6 C5 123.45(15) . . ?
C6 C7 C8 109.69(15) . . ?
C6 C7 C29 129.79(16) . . ?
C29 C7 C8 120.52(15) . . ?
C7 C8 C28 106.13(14) . . ?
C9 C8 C7 118.55(15) . . ?
C9 C8 C28 135.31(15) . . ?
C8 C9 C10 119.13(15) . . ?
C8 C9 C31 134.12(15) . . ?
C10 C9 C31 106.69(13) . . ?
C11 C10 C9 109.56(14) . . ?
C11 C10 C30 130.29(15) . . ?
C30 C10 C9 120.06(14) . . ?
C10 C11 C12 127.91(15) . . ?
C10 C11 C32 107.04(13) . . ?
C12 C11 C32 124.92(14) . . ?
C11 C12 C46 125.88(14) . . ?
C13 C12 C11 126.73(15) . . ?
C13 C12 C46 107.11(13) . . ?
C12 C13 C14 129.95(15) . . ?
C12 C13 C40 109.74(14) . . ?
C14 C13 C40 120.28(14) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.21(15) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.85(16) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C39 121.00(15) . . ?
C17 C16 C15 129.12(16) . . ?
C17 C16 C39 109.87(15) . . ?
C16 C17 C18 128.61(16) . . ?
C16 C17 C33 107.96(15) . . ?
C33 C17 C18 123.43(15) . . ?
C19 C18 C17 118.98(18) . . ?
C47 C18 C17 120.93(18) . . ?
C47 C18 C19 120.03(19) . . ?
C18 C19 C49 120.6(2) . . ?
C20 C19 C18 118.5(2) . . ?
C20 C19 C49 120.9(2) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 C19 122.3(3) . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C22 121.5(3) . . ?
C48 C21 C20 118.3(2) . . ?
C48 C21 C22 120.2(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C23 H23A 109.5 . . ?
C4 C23 H23B 109.5 . . ?
C4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C5 C24 C25 120.78(19) . . ?
C26 C24 C5 118.59(19) . . ?
C26 C24 C25 120.6(2) . . ?
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 . . ?
C2 C26 C24 122.6(2) . . ?
C2 C26 H26 118.7 . . ?
C24 C26 H26 118.7 . . ?
C28 C27 C6 109.40(14) . . ?
C58 C27 C6 129.88(16) . . ?
C58 C27 C28 120.58(17) . . ?
C27 C28 C8 106.61(15) . . ?
C55 C28 C8 133.64(16) . . ?
C55 C28 C27 119.39(15) . . ?
C7 C29 H29 119.9 . . ?
C30 C29 C7 120.26(16) . . ?
C30 C29 H29 119.9 . . ?
C10 C30 H30 119.9 . . ?
C29 C30 C10 120.21(15) . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C9 107.43(14) . . ?
C54 C31 C9 132.32(15) . . ?
C54 C31 C32 120.11(15) . . ?
C31 C32 C11 108.80(14) . . ?
C51 C32 C11 131.48(15) . . ?
C51 C32 C31 119.72(15) . . ?
C34 C33 C17 129.58(17) . . ?
C34 C33 C38 120.94(17) . . ?
C38 C33 C17 109.42(14) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.83(18) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.59(17) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.14(19) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.16(18) . . ?
C38 C37 H37 120.4 . . ?
C33 C38 C39 106.63(14) . . ?
C37 C38 C33 119.24(16) . . ?
C37 C38 C39 133.93(16) . . ?
C16 C39 C38 105.84(14) . . ?
C40 C39 C16 118.56(14) . . ?
C40 C39 C38 135.59(15) . . ?
C13 C40 C41 106.24(13) . . ?
C39 C40 C13 118.98(15) . . ?
C39 C40 C41 134.70(15) . . ?
C42 C41 C40 132.07(15) . . ?
C42 C41 C46 120.31(16) . . ?
C46 C41 C40 107.55(14) . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.41(17) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.37(17) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.86(17) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.39(17) . . ?
C46 C45 H45 120.3 . . ?
C41 C46 C12 108.85(14) . . ?
C45 C46 C12 131.60(15) . . ?
C45 C46 C41 119.52(16) . . ?
C18 C47 C48 118.7(2) . . ?
C18 C47 C50 120.4(2) . . ?
C48 C47 C50 120.8(2) . . ?
C21 C48 C47 122.0(3) . . ?
C21 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
C19 C49 H49A 109.5 . . ?
C19 C49 H49B 109.5 . . ?
C19 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C32 C51 H51 120.5 . . ?
C32 C51 C52 119.05(16) . . ?
C52 C51 H51 120.5 . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 120.95(17) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.46(17) . . ?
C54 C53 H53 119.8 . . ?
C31 C54 C53 119.38(16) . . ?
C31 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C28 C55 H55 120.3 . . ?
C28 C55 C56 119.31(18) . . ?
C56 C55 H55 120.3 . . ?
C55 C56 H56 119.5 . . ?
C57 C56 C55 121.05(18) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.31(17) . . ?
C58 C57 H57 119.8 . . ?
C27 C58 H58 120.4 . . ?
C57 C58 C27 119.23(18) . . ?
C57 C58 H58 120.4 . . ?

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 177.3(2) . . . . ?
C1 C2 C26 C24 -177.9(2) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C2 C3 C4 C23 -176.8(3) . . . . ?
C3 C2 C26 C24 0.6(4) . . . . ?
C3 C4 C5 C6 -176.39(19) . . . . ?
C3 C4 C5 C24 0.5(3) . . . . ?
C4 C5 C6 C7 -84.8(3) . . . . ?
C4 C5 C6 C27 92.7(2) . . . . ?
C4 C5 C24 C25 177.3(2) . . . . ?
C4 C5 C24 C26 -1.1(3) . . . . ?
C5 C6 C7 C8 -177.72(17) . . . . ?
C5 C6 C7 C29 1.1(3) . . . . ?
C5 C6 C27 C28 -179.39(16) . . . . ?
C5 C6 C27 C58 -3.8(3) . . . . ?
C5 C24 C26 C2 0.5(3) . . . . ?
C6 C5 C24 C25 -5.8(3) . . . . ?
C6 C5 C24 C26 175.85(18) . . . . ?
C6 C7 C8 C9 174.67(15) . . . . ?
C6 C7 C8 C28 -5.70(19) . . . . ?
C6 C7 C29 C30 177.57(18) . . . . ?
C6 C27 C28 C8 -2.11(18) . . . . ?
C6 C27 C28 C55 171.90(15) . . . . ?
C6 C27 C58 C57 -171.85(18) . . . . ?
C7 C6 C27 C28 -1.4(2) . . . . ?
C7 C6 C27 C58 174.16(18) . . . . ?
C7 C8 C9 C10 12.0(2) . . . . ?
C7 C8 C9 C31 -170.93(17) . . . . ?
C7 C8 C28 C27 4.65(18) . . . . ?
C7 C8 C28 C55 -168.13(18) . . . . ?
C7 C29 C30 C10 3.3(3) . . . . ?
C8 C7 C29 C30 -3.8(3) . . . . ?
C8 C9 C10 C11 170.53(15) . . . . ?
C8 C9 C10 C30 -12.6(2) . . . . ?
C8 C9 C31 C32 -171.43(18) . . . . ?
C8 C9 C31 C54 13.1(3) . . . . ?
C8 C28 C55 C56 174.08(17) . . . . ?
C9 C8 C28 C27 -175.81(19) . . . . ?
C9 C8 C28 C55 11.4(3) . . . . ?
C9 C10 C11 C12 -170.30(15) . . . . ?
C9 C10 C11 C32 5.68(18) . . . . ?
C9 C10 C30 C29 4.7(3) . . . . ?
C9 C31 C32 C11 -2.53(18) . . . . ?
C9 C31 C32 C51 177.09(15) . . . . ?
C9 C31 C54 C53 178.66(18) . . . . ?
C10 C9 C31 C32 5.86(18) . . . . ?
C10 C9 C31 C54 -169.60(18) . . . . ?
C10 C11 C12 C13 -146.80(18) . . . . ?
C10 C11 C12 C46 40.2(3) . . . . ?
C10 C11 C32 C31 -1.94(18) . . . . ?
C10 C11 C32 C51 178.51(18) . . . . ?
C11 C10 C30 C29 -179.25(18) . . . . ?
C11 C12 C13 C14 15.0(3) . . . . ?
C11 C12 C13 C40 -167.16(15) . . . . ?
C11 C12 C46 C41 170.12(15) . . . . ?
C11 C12 C46 C45 -8.1(3) . . . . ?
C11 C32 C51 C52 -175.38(17) . . . . ?
C12 C11 C32 C31 174.19(15) . . . . ?
C12 C11 C32 C51 -5.4(3) . . . . ?
C12 C13 C14 C15 -177.69(17) . . . . ?
C12 C13 C40 C39 169.91(15) . . . . ?
C12 C13 C40 C41 -7.20(18) . . . . ?
C13 C12 C46 C41 -4.02(18) . . . . ?
C13 C12 C46 C45 177.75(17) . . . . ?
C13 C14 C15 C16 2.8(3) . . . . ?
C13 C40 C41 C42 -172.58(19) . . . . ?
C13 C40 C41 C46 4.51(17) . . . . ?
C14 C13 C40 C39 -12.0(2) . . . . ?
C14 C13 C40 C41 170.89(15) . . . . ?
C14 C15 C16 C17 178.07(18) . . . . ?
C14 C15 C16 C39 -3.2(3) . . . . ?
C15 C16 C17 C18 3.4(3) . . . . ?
C15 C16 C17 C33 -176.47(17) . . . . ?
C15 C16 C39 C38 175.55(15) . . . . ?
C15 C16 C39 C40 -4.2(2) . . . . ?
C16 C17 C18 C19 97.1(2) . . . . ?
C16 C17 C18 C47 -85.8(3) . . . . ?
C16 C17 C33 C34 175.26(18) . . . . ?
C16 C17 C33 C38 -2.0(2) . . . . ?
C16 C39 C40 C13 11.4(2) . . . . ?
C16 C39 C40 C41 -172.54(17) . . . . ?
C17 C16 C39 C38 -5.51(19) . . . . ?
C17 C16 C39 C40 174.78(15) . . . . ?
C17 C18 C19 C20 174.77(19) . . . . ?
C17 C18 C19 C49 -6.3(3) . . . . ?
C17 C18 C47 C48 -175.5(2) . . . . ?
C17 C18 C47 C50 2.4(3) . . . . ?
C17 C33 C34 C35 -174.52(18) . . . . ?
C17 C33 C38 C37 174.13(15) . . . . ?
C17 C33 C38 C39 -1.40(18) . . . . ?
C18 C17 C33 C34 -4.6(3) . . . . ?
C18 C17 C33 C38 178.13(16) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C18 C47 C48 C21 1.0(4) . . . . ?
C19 C18 C47 C48 1.5(3) . . . . ?
C19 C18 C47 C50 179.4(2) . . . . ?
C19 C20 C21 C22 -177.0(3) . . . . ?
C19 C20 C21 C48 1.8(4) . . . . ?
C20 C21 C48 C47 -2.7(4) . . . . ?
C22 C21 C48 C47 176.2(2) . . . . ?
C23 C4 C5 C6 1.0(3) . . . . ?
C23 C4 C5 C24 177.9(2) . . . . ?
C24 C5 C6 C7 98.3(2) . . . . ?
C24 C5 C6 C27 -84.1(2) . . . . ?
C25 C24 C26 C2 -177.9(2) . . . . ?
C26 C2 C3 C4 -1.2(4) . . . . ?
C27 C6 C7 C8 4.5(2) . . . . ?
C27 C6 C7 C29 -176.76(18) . . . . ?
C27 C28 C55 C56 2.0(3) . . . . ?
C28 C8 C9 C10 -167.46(17) . . . . ?
C28 C8 C9 C31 9.6(3) . . . . ?
C28 C27 C58 C57 3.3(3) . . . . ?
C28 C55 C56 C57 0.9(3) . . . . ?
C29 C7 C8 C9 -4.2(2) . . . . ?
C29 C7 C8 C28 175.38(16) . . . . ?
C30 C10 C11 C12 13.3(3) . . . . ?
C30 C10 C11 C32 -170.73(17) . . . . ?
C31 C9 C10 C11 -7.25(19) . . . . ?
C31 C9 C10 C30 169.58(15) . . . . ?
C31 C32 C51 C52 5.1(3) . . . . ?
C32 C11 C12 C13 37.9(3) . . . . ?
C32 C11 C12 C46 -135.12(17) . . . . ?
C32 C31 C54 C53 3.7(3) . . . . ?
C32 C51 C52 C53 -0.4(3) . . . . ?
C33 C17 C18 C19 -83.1(2) . . . . ?
C33 C17 C18 C47 94.0(2) . . . . ?
C33 C34 C35 C36 0.1(3) . . . . ?
C33 C38 C39 C16 4.08(18) . . . . ?
C33 C38 C39 C40 -176.28(19) . . . . ?
C34 C33 C38 C37 -3.4(3) . . . . ?
C34 C33 C38 C39 -178.97(15) . . . . ?
C34 C35 C36 C37 -1.8(3) . . . . ?
C35 C36 C37 C38 0.8(3) . . . . ?
C36 C37 C38 C33 1.7(3) . . . . ?
C36 C37 C38 C39 175.77(18) . . . . ?
C37 C38 C39 C16 -170.50(18) . . . . ?
C37 C38 C39 C40 9.1(3) . . . . ?
C38 C33 C34 C35 2.5(3) . . . . ?
C38 C39 C40 C13 -168.25(17) . . . . ?
C38 C39 C40 C41 7.9(3) . . . . ?
C39 C16 C17 C18 -175.47(17) . . . . ?
C39 C16 C17 C33 4.7(2) . . . . ?
C39 C40 C41 C42 11.0(3) . . . . ?
C39 C40 C41 C46 -171.94(18) . . . . ?
C40 C13 C14 C15 4.6(3) . . . . ?
C40 C41 C42 C43 -179.68(18) . . . . ?
C40 C41 C46 C12 -0.45(18) . . . . ?
C40 C41 C46 C45 178.03(15) . . . . ?
C41 C42 C43 C44 -0.6(3) . . . . ?
C42 C41 C46 C12 177.05(16) . . . . ?
C42 C41 C46 C45 -4.5(2) . . . . ?
C42 C43 C44 C45 -1.4(3) . . . . ?
C43 C44 C45 C46 0.5(3) . . . . ?
C44 C45 C46 C12 -179.50(17) . . . . ?
C44 C45 C46 C41 2.4(3) . . . . ?
C46 C12 C13 C14 -170.94(17) . . . . ?
C46 C12 C13 C40 6.92(18) . . . . ?
C46 C41 C42 C43 3.5(3) . . . . ?
C47 C18 C19 C20 -2.3(3) . . . . ?
C47 C18 C19 C49 176.6(2) . . . . ?
C49 C19 C20 C21 -178.3(3) . . . . ?
C50 C47 C48 C21 -176.9(3) . . . . ?
C51 C52 C53 C54 -2.7(3) . . . . ?
C52 C53 C54 C31 1.0(3) . . . . ?
C54 C31 C32 C11 173.59(15) . . . . ?
C54 C31 C32 C51 -6.8(2) . . . . ?
C55 C56 C57 C58 -1.8(3) . . . . ?
C56 C57 C58 C27 -0.3(3) . . . . ?
C58 C27 C28 C8 -178.17(15) . . . . ?
C58 C27 C28 C55 -4.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'slow solvent diffusion of acetonitrile into hexane solution'
_exptl_crystal_preparation       'Magnetic properties'
