# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_sdpks_330_0m
_database_code_depnum_ccdc_archive 'CCDC 2309430'
loop_
_audit_author_name
_audit_author_address
'Kamlesh Satpute'
;Indian Institute of Technology Ropar
India
;
_audit_update_record             
;
2023-11-21 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_audit_creation_date             2023-04-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H38 N2, C2 H3 N'
_chemical_formula_sum            'C58 H41 N3'
_chemical_formula_weight         779.94
_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'
N N 0.0061 0.0033 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.7061(5)
_cell_length_b                   14.0855(4)
_cell_length_c                   23.6488(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4232.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1670 before and 0.0609 after correction.
The Ratio of minimum to maximum transmission is 0.8290.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.123
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48088
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.450
_diffrn_reflns_theta_min         2.249
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.801
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                7836
_reflns_number_total             8683
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 
;
 Flack x determined using 3155 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   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         8683
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.041
_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)+(0.0504P)²+0.4371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0961
_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:
 C50(H50), C44(H44), C24(H24), C8(H8), C51(H51), C17(H17), C45(H45), C52(H52),
 C53(H53), C14(H14), C47(H47), C9(H9), C27(H27), C46(H46), C15(H15), C16(H16),
 C39(H39), C10(H10), C11(H11), C36(H36)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C23(H23A,H23B,H23C), C41(H41A,H41B,H41C), C35(H35A,H35B,
 H35C), C26(H26A,H26B,H26C), C38(H38A,H38B,H38C), C1(H1A,H1B,H1C)
;
_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
C21 C 0.25705(16) 0.14338(14) 0.45718(8) 0.0328(4) Uani 1 1 d . . . . .
C19 C 0.21530(16) 0.31674(14) 0.42345(9) 0.0328(4) Uani 1 1 d . . . . .
C22 C 0.16915(17) 0.11162(15) 0.48779(9) 0.0380(5) Uani 1 1 d . . . . .
C54 C 0.44397(16) 0.04370(15) 0.19440(8) 0.0360(5) Uani 1 1 d . . . . .
C31 C 0.28667(16) 0.12608(14) 0.31914(8) 0.0327(4) Uani 1 1 d . . . . .
C56 C 0.33337(17) 0.14955(14) 0.26425(8) 0.0334(4) Uani 1 1 d . . . . .
C49 C 0.45843(16) -0.05187(16) 0.17648(9) 0.0379(5) Uani 1 1 d . . . . .
C55 C 0.37121(16) 0.06022(15) 0.23922(9) 0.0356(4) Uani 1 1 d . . . . .
C32 C 0.27740(16) 0.02856(14) 0.32219(8) 0.0344(4) Uani 1 1 d . . . . .
C30 C 0.25173(16) 0.20427(14) 0.35472(8) 0.0327(4) Uani 1 1 d . . . . .
C18 C 0.21321(15) 0.36857(15) 0.47614(9) 0.0345(4) Uani 1 1 d . . . . .
C6 C 0.19947(16) 0.36244(14) 0.37285(8) 0.0331(4) Uani 1 1 d . . . . .
C20 C 0.24222(16) 0.21536(14) 0.41201(8) 0.0321(4) Uani 1 1 d . . . . .
C50 C 0.52934(18) -0.06838(18) 0.13186(10) 0.0455(5) Uani 1 1 d . . . . .
H50 H 0.538960 -0.130144 0.118953 0.055 Uiso 1 1 calc R U . . .
C7 C 0.15502(16) 0.45644(14) 0.37032(9) 0.0358(4) Uani 1 1 d . . . . .
C42 C 0.32892(17) -0.01235(14) 0.27122(9) 0.0348(4) Uani 1 1 d . . . . .
C34 C 0.1085(2) -0.02405(16) 0.36511(10) 0.0473(6) Uani 1 1 d . . . . .
C44 C 0.2834(2) -0.18594(15) 0.27780(10) 0.0443(5) Uani 1 1 d . . . . .
H44 H 0.240044 -0.174521 0.308751 0.053 Uiso 1 1 calc R U . . .
C33 C 0.21858(18) -0.02689(14) 0.36525(9) 0.0382(5) Uani 1 1 d . . . . .
C5 C 0.23561(16) 0.29789(14) 0.32826(8) 0.0326(4) Uani 1 1 d . . . . .
C28 C 0.35822(17) 0.11392(15) 0.47203(9) 0.0374(5) Uani 1 1 d . . . . .
C4 C 0.27205(17) 0.31433(14) 0.27519(9) 0.0359(5) Uani 1 1 d . . . . .
C43 C 0.33792(18) -0.10950(14) 0.25256(9) 0.0371(5) Uani 1 1 d . . . . .
C24 C 0.1855(2) 0.05003(18) 0.53272(10) 0.0480(6) Uani 1 1 d . . . . .
H24 H 0.127578 0.028262 0.553002 0.058 Uiso 1 1 calc R U . . .
C8 C 0.11099(18) 0.49559(15) 0.32081(10) 0.0438(5) Uani 1 1 d . . . . .
H8 H 0.108888 0.459545 0.287877 0.053 Uiso 1 1 calc R U . . .
C57 C 0.31854(17) 0.23747(15) 0.24150(9) 0.0365(5) Uani 1 1 d . . . . .
N3 N 0.3411(3) 0.28078(18) 0.13634(9) 0.0760(8) Uani 1 1 d . . . . .
C48 C 0.40175(17) -0.12782(15) 0.20434(9) 0.0384(5) Uani 1 1 d . . . . .
C58 C 0.3351(2) 0.25923(16) 0.18267(10) 0.0487(6) Uani 1 1 d . . . . .
C40 C 0.2721(2) -0.08534(15) 0.40381(10) 0.0479(6) Uani 1 1 d . . . . .
C29 C 0.45306(18) 0.14840(19) 0.43999(10) 0.0473(6) Uani 1 1 d . . . . .
H29A H 0.449622 0.126082 0.401679 0.071 Uiso 1 1 calc R U . . .
H29B H 0.515777 0.124586 0.457627 0.071 Uiso 1 1 calc R U . . .
H29C H 0.454304 0.216548 0.440211 0.071 Uiso 1 1 calc R U . . .
C13 C 0.18426(16) 0.46650(16) 0.47411(9) 0.0388(5) Uani 1 1 d . . . . .
C51 C 0.58445(18) 0.0035(2) 0.10694(10) 0.0503(6) Uani 1 1 d . . . . .
H51 H 0.627765 -0.009138 0.076146 0.060 Uiso 1 1 calc R U . . .
C17 C 0.24631(19) 0.33037(17) 0.52827(9) 0.0445(5) Uani 1 1 d . . . . .
H17 H 0.265762 0.266804 0.530213 0.053 Uiso 1 1 calc R U . . .
C45 C 0.2932(2) -0.27664(16) 0.25746(11) 0.0489(6) Uani 1 1 d . . . . .
H45 H 0.256932 -0.326067 0.274787 0.059 Uiso 1 1 calc R U . . .
C52 C 0.57587(19) 0.09599(19) 0.12762(11) 0.0504(6) Uani 1 1 d . . . . .
H52 H 0.616625 0.144329 0.112183 0.060 Uiso 1 1 calc R U . . .
C3 C 0.2784(2) 0.40660(16) 0.24970(10) 0.0518(6) Uani 1 1 d . . . . .
C53 C 0.50742(18) 0.11517(17) 0.17057(10) 0.0440(5) Uani 1 1 d . . . . .
H53 H 0.502579 0.176820 0.184409 0.053 Uiso 1 1 calc R U . . .
C14 C 0.1894(2) 0.51928(18) 0.52469(11) 0.0517(6) Uani 1 1 d . . . . .
H14 H 0.170222 0.582986 0.524121 0.062 Uiso 1 1 calc R U . . .
C47 C 0.4089(2) -0.22273(17) 0.18509(11) 0.0518(6) Uani 1 1 d . . . . .
H47 H 0.450381 -0.236182 0.153680 0.062 Uiso 1 1 calc R U . . .
C12 C 0.15002(16) 0.50897(15) 0.42145(10) 0.0389(5) Uani 1 1 d . . . . .
C9 C 0.0713(2) 0.58595(17) 0.32055(12) 0.0517(6) Uani 1 1 d . . . . .
H9 H 0.042100 0.610658 0.287627 0.062 Uiso 1 1 calc R U . . .
C27 C 0.37013(19) 0.05300(18) 0.51797(10) 0.0484(6) Uani 1 1 d . . . . .
H27 H 0.437448 0.034032 0.528484 0.058 Uiso 1 1 calc R U . . .
N2 N 0.2884(3) 0.47730(17) 0.22652(11) 0.0876(10) Uani 1 1 d . . . . .
C46 C 0.3569(2) -0.29496(17) 0.21126(11) 0.0545(6) Uani 1 1 d . . . . .
H46 H 0.364132 -0.356788 0.198035 0.065 Uiso 1 1 calc R U . . .
C15 C 0.2215(2) 0.4801(2) 0.57414(11) 0.0584(7) Uani 1 1 d . . . . .
H15 H 0.224287 0.516871 0.606776 0.070 Uiso 1 1 calc R U . . .
C16 C 0.2504(2) 0.38487(19) 0.57599(10) 0.0542(6) Uani 1 1 d . . . . .
H16 H 0.272562 0.358153 0.609917 0.065 Uiso 1 1 calc R U . . .
C39 C 0.2128(3) -0.13491(18) 0.44364(11) 0.0640(8) Uani 1 1 d . . . . .
H39 H 0.247644 -0.173399 0.469532 0.077 Uiso 1 1 calc R U . . .
C23 C 0.05956(18) 0.14358(19) 0.47262(11) 0.0494(6) Uani 1 1 d . . . . .
H23A H 0.052927 0.210458 0.479590 0.074 Uiso 1 1 calc R U . . .
H23B H 0.009314 0.109722 0.495252 0.074 Uiso 1 1 calc R U . . .
H23C H 0.046608 0.130932 0.433339 0.074 Uiso 1 1 calc R U . . .
C41 C 0.3897(3) -0.0975(2) 0.40171(12) 0.0637(8) Uani 1 1 d . . . . .
H41A H 0.406908 -0.149867 0.377423 0.095 Uiso 1 1 calc R U . . .
H41B H 0.415806 -0.109847 0.439094 0.095 Uiso 1 1 calc R U . . .
H41C H 0.421415 -0.040590 0.387290 0.095 Uiso 1 1 calc R U . . .
C25 C 0.2849(2) 0.01992(19) 0.54838(10) 0.0527(6) Uani 1 1 d . . . . .
C10 C 0.0745(2) 0.64066(18) 0.36915(12) 0.0590(7) Uani 1 1 d . . . . .
H10 H 0.051758 0.703404 0.368212 0.071 Uiso 1 1 calc R U . . .
C37 C 0.1050(3) -0.12920(19) 0.44619(12) 0.0685(9) Uani 1 1 d . . . . .
C11 C 0.1110(2) 0.60252(17) 0.41841(12) 0.0542(6) Uani 1 1 d . . . . .
H11 H 0.110064 0.639394 0.451031 0.065 Uiso 1 1 calc R U . . .
C36 C 0.0540(3) -0.0759(2) 0.40605(13) 0.0642(8) Uani 1 1 d . . . . .
H36 H -0.019145 -0.074316 0.406118 0.077 Uiso 1 1 calc R U . . .
C35 C 0.0484(2) 0.0311(2) 0.32112(14) 0.0679(8) Uani 1 1 d . . . . .
H35A H 0.059261 0.097854 0.326956 0.102 Uiso 1 1 calc R U . . .
H35B H -0.025222 0.016873 0.324221 0.102 Uiso 1 1 calc R U . . .
H35C H 0.072996 0.013790 0.284144 0.102 Uiso 1 1 calc R U . . .
N1 N 0.0058(4) 0.2851(4) 0.2526(3) 0.1340(18) Uani 1 1 d . . . . .
C2 C -0.0396(4) 0.2985(3) 0.2940(3) 0.1051(17) Uani 1 1 d . . . . .
C26 C 0.2984(3) -0.0494(3) 0.59684(14) 0.0880(11) Uani 1 1 d . . . . .
H26A H 0.262439 -0.025704 0.629640 0.132 Uiso 1 1 calc R U . . .
H26B H 0.371886 -0.056558 0.605172 0.132 Uiso 1 1 calc R U . . .
H26C H 0.269348 -0.109829 0.586397 0.132 Uiso 1 1 calc R U . . .
C38 C 0.0431(4) -0.1781(2) 0.49259(16) 0.1096(16) Uani 1 1 d . . . . .
H38A H 0.012562 -0.131274 0.517072 0.164 Uiso 1 1 calc R U . . .
H38B H 0.089273 -0.218296 0.514038 0.164 Uiso 1 1 calc R U . . .
H38C H -0.011785 -0.215879 0.476037 0.164 Uiso 1 1 calc R U . . .
C1 C -0.0942(5) 0.3201(5) 0.3444(3) 0.149(2) Uani 1 1 d . . . . .
H1A H -0.164416 0.295320 0.342202 0.223 Uiso 1 1 calc R U . . .
H1B H -0.096967 0.387772 0.349192 0.223 Uiso 1 1 calc R U . . .
H1C H -0.058247 0.292097 0.375917 0.223 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
C21 C22 1.404(3) . ?
C21 C20 1.485(3) . ?
C21 C28 1.396(3) . ?
C19 C18 1.444(3) . ?
C19 C6 1.374(3) . ?
C19 C20 1.493(3) . ?
C22 C24 1.387(3) . ?
C22 C23 1.507(3) . ?
C54 C49 1.423(3) . ?
C54 C55 1.426(3) . ?
C54 C53 1.407(3) . ?
C31 C56 1.465(3) . ?
C31 C32 1.380(3) . ?
C31 C30 1.455(3) . ?
C56 C55 1.471(3) . ?
C56 C57 1.363(3) . ?
C49 C50 1.407(3) . ?
C49 C48 1.448(3) . ?
C55 C42 1.381(3) . ?
C32 C42 1.488(3) . ?
C32 C33 1.485(3) . ?
C30 C20 1.369(3) . ?
C30 C5 1.474(3) . ?
C18 C13 1.428(3) . ?
C18 C17 1.409(3) . ?
C6 C7 1.441(3) . ?
C6 C5 1.466(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.365(4) . ?
C7 C8 1.410(3) . ?
C7 C12 1.419(3) . ?
C42 C43 1.442(3) . ?
C34 C33 1.399(3) . ?
C34 C36 1.397(4) . ?
C34 C35 1.506(4) . ?
C44 H44 0.9300 . ?
C44 C43 1.413(3) . ?
C44 C45 1.371(3) . ?
C33 C40 1.404(3) . ?
C5 C4 1.358(3) . ?
C28 C29 1.504(3) . ?
C28 C27 1.393(3) . ?
C4 C57 1.468(3) . ?
C4 C3 1.435(3) . ?
C43 C48 1.423(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.369(3) . ?
C57 C58 1.440(3) . ?
N3 C58 1.140(3) . ?
C48 C47 1.415(3) . ?
C40 C39 1.393(4) . ?
C40 C41 1.505(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C13 C14 1.410(3) . ?
C13 C12 1.448(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.396(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.366(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.384(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.364(3) . ?
C3 N2 1.144(3) . ?
C53 H53 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.356(4) . ?
C47 H47 0.9300 . ?
C47 C46 1.362(4) . ?
C12 C11 1.410(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(4) . ?
C27 H27 0.9300 . ?
C27 C25 1.381(4) . ?
C46 H46 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.392(4) . ?
C16 H16 0.9300 . ?
C39 H39 0.9300 . ?
C39 C37 1.374(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C25 C26 1.515(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.364(4) . ?
C37 C36 1.372(5) . ?
C37 C38 1.516(4) . ?
C11 H11 0.9300 . ?
C36 H36 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
N1 C2 1.152(7) . ?
C2 C1 1.412(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 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
C22 C21 C20 119.17(18) . . ?
C28 C21 C22 120.54(19) . . ?
C28 C21 C20 120.06(18) . . ?
C18 C19 C20 130.09(19) . . ?
C6 C19 C18 120.79(18) . . ?
C6 C19 C20 108.90(17) . . ?
C21 C22 C23 121.1(2) . . ?
C24 C22 C21 118.4(2) . . ?
C24 C22 C23 120.5(2) . . ?
C49 C54 C55 117.35(19) . . ?
C53 C54 C49 118.9(2) . . ?
C53 C54 C55 123.5(2) . . ?
C32 C31 C56 107.78(17) . . ?
C32 C31 C30 134.17(18) . . ?
C30 C31 C56 117.71(17) . . ?
C31 C56 C55 107.21(17) . . ?
C57 C56 C31 119.91(18) . . ?
C57 C56 C55 131.55(19) . . ?
C54 C49 C48 119.94(19) . . ?
C50 C49 C54 117.5(2) . . ?
C50 C49 C48 122.5(2) . . ?
C54 C55 C56 130.59(19) . . ?
C42 C55 C54 122.63(19) . . ?
C42 C55 C56 106.58(17) . . ?
C31 C32 C42 107.79(17) . . ?
C31 C32 C33 127.02(18) . . ?
C33 C32 C42 124.97(17) . . ?
C31 C30 C5 118.30(17) . . ?
C20 C30 C31 133.26(18) . . ?
C20 C30 C5 107.80(17) . . ?
C13 C18 C19 117.64(19) . . ?
C17 C18 C19 123.79(19) . . ?
C17 C18 C13 118.36(19) . . ?
C19 C6 C7 121.61(18) . . ?
C19 C6 C5 106.86(17) . . ?
C7 C6 C5 131.52(18) . . ?
C21 C20 C19 123.49(17) . . ?
C30 C20 C21 128.52(18) . . ?
C30 C20 C19 107.98(17) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 C49 122.0(2) . . ?
C51 C50 H50 119.0 . . ?
C8 C7 C6 123.33(19) . . ?
C8 C7 C12 119.07(19) . . ?
C12 C7 C6 117.48(19) . . ?
C55 C42 C32 109.18(17) . . ?
C55 C42 C43 120.25(19) . . ?
C43 C42 C32 130.56(19) . . ?
C33 C34 C35 121.5(2) . . ?
C36 C34 C33 118.6(3) . . ?
C36 C34 C35 119.9(3) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C45 C44 C43 121.2(2) . . ?
C34 C33 C32 119.1(2) . . ?
C34 C33 C40 120.1(2) . . ?
C40 C33 C32 120.7(2) . . ?
C6 C5 C30 107.05(16) . . ?
C4 C5 C30 119.84(18) . . ?
C4 C5 C6 131.75(18) . . ?
C21 C28 C29 121.00(19) . . ?
C27 C28 C21 118.7(2) . . ?
C27 C28 C29 120.3(2) . . ?
C5 C4 C57 120.86(18) . . ?
C5 C4 C3 124.19(19) . . ?
C3 C4 C57 114.68(19) . . ?
C44 C43 C42 123.71(19) . . ?
C44 C43 C48 118.68(19) . . ?
C48 C43 C42 117.54(19) . . ?
C22 C24 H24 118.9 . . ?
C25 C24 C22 122.2(2) . . ?
C25 C24 H24 118.9 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.9(2) . . ?
C9 C8 H8 119.6 . . ?
C56 C57 C4 120.75(18) . . ?
C56 C57 C58 123.67(19) . . ?
C58 C57 C4 115.21(18) . . ?
C43 C48 C49 120.94(18) . . ?
C47 C48 C49 121.3(2) . . ?
C47 C48 C43 117.8(2) . . ?
N3 C58 C57 174.5(3) . . ?
C33 C40 C41 121.7(2) . . ?
C39 C40 C33 118.1(3) . . ?
C39 C40 C41 120.1(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C18 C13 C12 120.34(18) . . ?
C14 C13 C18 117.9(2) . . ?
C14 C13 C12 121.7(2) . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.1(2) . . ?
C52 C51 H51 120.0 . . ?
C18 C17 H17 119.4 . . ?
C16 C17 C18 121.3(2) . . ?
C16 C17 H17 119.4 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.3(2) . . ?
C46 C45 H45 119.9 . . ?
C51 C52 H52 120.1 . . ?
C53 C52 C51 119.7(2) . . ?
C53 C52 H52 120.1 . . ?
N2 C3 C4 174.9(3) . . ?
C54 C53 H53 119.3 . . ?
C52 C53 C54 121.4(2) . . ?
C52 C53 H53 119.3 . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.1(2) . . ?
C15 C14 H14 119.0 . . ?
C48 C47 H47 119.1 . . ?
C46 C47 C48 121.9(2) . . ?
C46 C47 H47 119.1 . . ?
C7 C12 C13 120.25(18) . . ?
C11 C12 C7 117.4(2) . . ?
C11 C12 C13 122.4(2) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C28 C27 H27 119.0 . . ?
C25 C27 C28 121.9(2) . . ?
C25 C27 H27 119.0 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.2(2) . . ?
C47 C46 H46 119.9 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.9(2) . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C40 C39 H39 118.7 . . ?
C37 C39 C40 122.6(3) . . ?
C37 C39 H39 118.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C24 C25 C26 120.2(2) . . ?
C27 C25 C24 118.3(2) . . ?
C27 C25 C26 121.5(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C39 C37 C38 121.5(4) . . ?
C36 C37 C39 118.2(3) . . ?
C36 C37 C38 120.3(4) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 C12 122.1(2) . . ?
C10 C11 H11 119.0 . . ?
C34 C36 H36 118.9 . . ?
C37 C36 C34 122.1(3) . . ?
C37 C36 H36 118.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N1 C2 C1 176.9(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
C21 C22 C24 C25 0.5(4) . . . . ?
C21 C28 C27 C25 1.1(4) . . . . ?
C19 C18 C13 C14 -175.5(2) . . . . ?
C19 C18 C13 C12 5.0(3) . . . . ?
C19 C18 C17 C16 174.8(2) . . . . ?
C19 C6 C7 C8 -162.0(2) . . . . ?
C19 C6 C7 C12 13.9(3) . . . . ?
C19 C6 C5 C30 12.2(2) . . . . ?
C19 C6 C5 C4 -154.1(2) . . . . ?
C22 C21 C20 C19 70.8(3) . . . . ?
C22 C21 C20 C30 -110.6(2) . . . . ?
C22 C21 C28 C29 -179.3(2) . . . . ?
C22 C21 C28 C27 -0.4(3) . . . . ?
C22 C24 C25 C27 0.2(4) . . . . ?
C22 C24 C25 C26 -178.4(3) . . . . ?
C54 C49 C50 C51 1.3(3) . . . . ?
C54 C49 C48 C43 -5.1(3) . . . . ?
C54 C49 C48 C47 175.7(2) . . . . ?
C54 C55 C42 C32 166.59(19) . . . . ?
C54 C55 C42 C43 -14.2(3) . . . . ?
C31 C56 C55 C54 -162.6(2) . . . . ?
C31 C56 C55 C42 12.2(2) . . . . ?
C31 C56 C57 C4 10.6(3) . . . . ?
C31 C56 C57 C58 -162.2(2) . . . . ?
C31 C32 C42 C55 1.9(2) . . . . ?
C31 C32 C42 C43 -177.2(2) . . . . ?
C31 C32 C33 C34 70.2(3) . . . . ?
C31 C32 C33 C40 -113.0(2) . . . . ?
C31 C30 C20 C21 -6.2(4) . . . . ?
C31 C30 C20 C19 172.6(2) . . . . ?
C31 C30 C5 C6 179.20(17) . . . . ?
C31 C30 C5 C4 -12.6(3) . . . . ?
C56 C31 C32 C42 5.9(2) . . . . ?
C56 C31 C32 C33 -168.9(2) . . . . ?
C56 C31 C30 C20 -151.8(2) . . . . ?
C56 C31 C30 C5 17.8(3) . . . . ?
C56 C55 C42 C32 -8.7(2) . . . . ?
C56 C55 C42 C43 170.51(19) . . . . ?
C49 C54 C55 C56 -175.0(2) . . . . ?
C49 C54 C55 C42 10.9(3) . . . . ?
C49 C54 C53 C52 5.5(3) . . . . ?
C49 C50 C51 C52 3.6(4) . . . . ?
C49 C48 C47 C46 179.3(2) . . . . ?
C55 C54 C49 C50 179.35(19) . . . . ?
C55 C54 C49 C48 -1.2(3) . . . . ?
C55 C54 C53 C52 -179.9(2) . . . . ?
C55 C56 C57 C4 175.6(2) . . . . ?
C55 C56 C57 C58 2.8(4) . . . . ?
C55 C42 C43 C44 -169.8(2) . . . . ?
C55 C42 C43 C48 7.2(3) . . . . ?
C32 C31 C56 C55 -11.2(2) . . . . ?
C32 C31 C56 C57 157.1(2) . . . . ?
C32 C31 C30 C20 35.9(4) . . . . ?
C32 C31 C30 C5 -154.5(2) . . . . ?
C32 C42 C43 C44 9.3(4) . . . . ?
C32 C42 C43 C48 -173.7(2) . . . . ?
C32 C33 C40 C39 179.3(2) . . . . ?
C32 C33 C40 C41 -2.6(3) . . . . ?
C30 C31 C56 C55 174.58(18) . . . . ?
C30 C31 C56 C57 -17.1(3) . . . . ?
C30 C31 C32 C42 178.8(2) . . . . ?
C30 C31 C32 C33 3.9(4) . . . . ?
C30 C5 C4 C57 5.9(3) . . . . ?
C30 C5 C4 C3 -167.8(2) . . . . ?
C18 C19 C6 C7 -15.7(3) . . . . ?
C18 C19 C6 C5 164.25(18) . . . . ?
C18 C19 C20 C21 9.9(3) . . . . ?
C18 C19 C20 C30 -168.9(2) . . . . ?
C18 C13 C14 C15 0.6(4) . . . . ?
C18 C13 C12 C7 -6.4(3) . . . . ?
C18 C13 C12 C11 173.7(2) . . . . ?
C18 C17 C16 C15 0.1(4) . . . . ?
C6 C19 C18 C13 5.9(3) . . . . ?
C6 C19 C18 C17 -168.6(2) . . . . ?
C6 C19 C20 C21 -175.54(19) . . . . ?
C6 C19 C20 C30 5.6(2) . . . . ?
C6 C7 C8 C9 -178.9(2) . . . . ?
C6 C7 C12 C13 -2.8(3) . . . . ?
C6 C7 C12 C11 177.2(2) . . . . ?
C6 C5 C4 C57 170.7(2) . . . . ?
C6 C5 C4 C3 -3.0(4) . . . . ?
C20 C21 C22 C24 -175.0(2) . . . . ?
C20 C21 C22 C23 4.8(3) . . . . ?
C20 C21 C28 C29 -4.7(3) . . . . ?
C20 C21 C28 C27 174.2(2) . . . . ?
C20 C19 C18 C13 179.83(19) . . . . ?
C20 C19 C18 C17 5.3(3) . . . . ?
C20 C19 C6 C7 169.21(18) . . . . ?
C20 C19 C6 C5 -10.9(2) . . . . ?
C20 C30 C5 C6 -8.7(2) . . . . ?
C20 C30 C5 C4 159.44(19) . . . . ?
C50 C49 C48 C43 174.3(2) . . . . ?
C50 C49 C48 C47 -4.9(3) . . . . ?
C50 C51 C52 C53 -4.0(4) . . . . ?
C7 C6 C5 C30 -167.9(2) . . . . ?
C7 C6 C5 C4 25.8(4) . . . . ?
C7 C8 C9 C10 0.4(4) . . . . ?
C7 C12 C11 C10 3.0(4) . . . . ?
C42 C32 C33 C34 -103.8(2) . . . . ?
C42 C32 C33 C40 73.0(3) . . . . ?
C42 C43 C48 C49 2.2(3) . . . . ?
C42 C43 C48 C47 -178.6(2) . . . . ?
C34 C33 C40 C39 -4.0(3) . . . . ?
C34 C33 C40 C41 174.1(2) . . . . ?
C44 C43 C48 C49 179.3(2) . . . . ?
C44 C43 C48 C47 -1.5(3) . . . . ?
C44 C45 C46 C47 -1.0(4) . . . . ?
C33 C32 C42 C55 176.8(2) . . . . ?
C33 C32 C42 C43 -2.3(4) . . . . ?
C33 C34 C36 C37 0.1(4) . . . . ?
C33 C40 C39 C37 0.5(4) . . . . ?
C5 C30 C20 C21 -176.6(2) . . . . ?
C5 C30 C20 C19 2.2(2) . . . . ?
C5 C6 C7 C8 18.1(3) . . . . ?
C5 C6 C7 C12 -166.0(2) . . . . ?
C5 C4 C57 C56 -4.9(3) . . . . ?
C5 C4 C57 C58 168.4(2) . . . . ?
C28 C21 C22 C24 -0.4(3) . . . . ?
C28 C21 C22 C23 179.4(2) . . . . ?
C28 C21 C20 C19 -103.9(2) . . . . ?
C28 C21 C20 C30 74.7(3) . . . . ?
C28 C27 C25 C24 -1.0(4) . . . . ?
C28 C27 C25 C26 177.6(3) . . . . ?
C43 C44 C45 C46 -0.3(4) . . . . ?
C43 C48 C47 C46 0.1(4) . . . . ?
C8 C7 C12 C13 173.3(2) . . . . ?
C8 C7 C12 C11 -6.7(3) . . . . ?
C8 C9 C10 C11 -4.3(4) . . . . ?
C57 C56 C55 C54 31.0(4) . . . . ?
C57 C56 C55 C42 -154.2(2) . . . . ?
C48 C49 C50 C51 -178.2(2) . . . . ?
C48 C47 C46 C45 1.2(4) . . . . ?
C40 C39 C37 C36 3.2(4) . . . . ?
C40 C39 C37 C38 -175.5(3) . . . . ?
C29 C28 C27 C25 180.0(2) . . . . ?
C13 C18 C17 C16 0.3(3) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C13 C12 C11 C10 -177.0(2) . . . . ?
C51 C52 C53 C54 -0.6(4) . . . . ?
C17 C18 C13 C14 -0.7(3) . . . . ?
C17 C18 C13 C12 179.8(2) . . . . ?
C45 C44 C43 C42 178.5(2) . . . . ?
C45 C44 C43 C48 1.6(3) . . . . ?
C3 C4 C57 C56 169.3(2) . . . . ?
C3 C4 C57 C58 -17.4(3) . . . . ?
C53 C54 C49 C50 -5.7(3) . . . . ?
C53 C54 C49 C48 173.8(2) . . . . ?
C53 C54 C55 C56 10.3(4) . . . . ?
C53 C54 C55 C42 -163.8(2) . . . . ?
C14 C13 C12 C7 174.1(2) . . . . ?
C14 C13 C12 C11 -5.8(3) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C12 C7 C8 C9 5.2(3) . . . . ?
C12 C13 C14 C15 -179.9(2) . . . . ?
C9 C10 C11 C12 2.5(4) . . . . ?
C39 C37 C36 C34 -3.4(4) . . . . ?
C23 C22 C24 C25 -179.2(2) . . . . ?
C41 C40 C39 C37 -177.6(3) . . . . ?
C36 C34 C33 C32 -179.5(2) . . . . ?
C36 C34 C33 C40 3.7(3) . . . . ?
C35 C34 C33 C32 2.2(3) . . . . ?
C35 C34 C33 C40 -174.6(2) . . . . ?
C35 C34 C36 C37 178.4(3) . . . . ?
C38 C37 C36 C34 175.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM and acetonitrile (slow evaporation)'
