# 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).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# 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_exter259_0m
_database_code_depnum_ccdc_archive 'CCDC 2427795'
loop_
_audit_author_name
_audit_author_address
'Ritambhara Jangir'
;Sardar Vallabhbhai National Institute of Technology Surat
India
;
_audit_update_record             
;
2025-02-28 deposited with the CCDC.	2025-04-24 downloaded from the CCDC.
;
_audit_creation_date             2024-06-18
_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         'C27 H30 N6'
_chemical_formula_sum            'C27 H30 N6'
_chemical_formula_weight         438.57
_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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   14.350(2)
_cell_length_b                   13.941(2)
_cell_length_c                   23.623(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4726.0(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    286(2)
_cell_measurement_theta_max      25.945
_cell_measurement_theta_min      2.212
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1322 before and 0.0740 after correction. The Ratio of minimum to maximum transmission is 0.8462. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41251
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.461
_diffrn_ambient_temperature      286.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                5901
_reflns_number_total             8570
_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 (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         0.230
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Flack x determined using 2173 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.1(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         8570
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.028
_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)+(0.0602P)²+0.7384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1542
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 N4(H4A,H4B), N12(H12A,H12B), N11(H11A,H11B), N5(H5A,H5B), N6(H6A,H6B),
 N10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C21(H21), C14(H14), C17(H17), C4(H4), C38(H38), C48(H48), C10(H10),
 C32(H32), C44(H44), C8(H8), C42(H42)
2.c Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C24(H24A,H24B,H24C), C22(H22A,H22B,H22C), C49(H49A,H49B,
 H49C), C23(H23A,H23B,H23C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C51(H51A,
 H51B,H51C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C),
 C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   mixed
_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
N7 N 0.1868(2) 0.7081(2) 0.33375(14) 0.0436(9) Uani 1 1 d . . . . .
N1 N 0.4626(2) 0.3018(2) 0.57980(14) 0.0413(8) Uani 1 1 d . . . . .
N9 N 0.0417(2) 0.7539(3) 0.37384(17) 0.0464(8) Uani 1 1 d . . . . .
N8 N 0.1835(2) 0.8063(2) 0.41571(15) 0.0419(8) Uani 1 1 d . . . . .
N2 N 0.4619(2) 0.2020(2) 0.66140(15) 0.0427(9) Uani 1 1 d . . . . .
N3 N 0.3191(2) 0.2478(3) 0.61878(17) 0.0443(8) Uani 1 1 d . . . . .
C28 C 0.0935(3) 0.7096(3) 0.33464(18) 0.0404(10) Uani 1 1 d . . . . .
C9 C 0.3178(3) 0.3490(3) 0.53594(18) 0.0401(10) Uani 1 1 d . . . . .
C43 C 0.3308(3) 0.7575(3) 0.3751(2) 0.0403(9) Uani 1 1 d . . . . .
C30 C 0.0896(3) 0.8013(3) 0.41414(18) 0.0392(10) Uani 1 1 d . . . . .
C31 C 0.0357(3) 0.8522(3) 0.45701(18) 0.0396(10) Uani 1 1 d . . . . .
C19 C 0.8038(2) 0.2485(3) 0.6235(2) 0.0436(9) Uani 1 1 d . . . . .
N4 N 0.9016(2) 0.2427(3) 0.6243(2) 0.0623(10) Uani 1 1 d . . . . .
H4A H 0.918379 0.187134 0.611946 0.075 Uiso 1 1 d GR . . . .
H4B H 0.924099 0.286484 0.602556 0.075 Uiso 1 1 d GR . . . .
C36 C -0.0611(3) 0.8558(3) 0.4540(2) 0.0452(11) Uani 1 1 d . . . . .
H36 H -0.090955 0.824059 0.424467 0.054 Uiso 1 1 calc R . . . .
C1 C 0.3699(3) 0.2957(3) 0.58026(17) 0.0384(10) Uani 1 1 d . . . . .
C16 C 0.6088(3) 0.2537(3) 0.6223(2) 0.0387(8) Uani 1 1 d . . . . .
C15 C 0.5057(2) 0.2526(3) 0.62077(19) 0.0378(8) Uani 1 1 d . . . . .
N12 N -0.1210(3) 1.0065(3) 0.57571(19) 0.0719(13) Uani 1 1 d . . . . .
H12A H -0.171245 0.975772 0.584841 0.086 Uiso 1 1 d GR . . . .
H12B H -0.088085 1.015758 0.605913 0.086 Uiso 1 1 d GR . . . .
C20 C 0.7537(3) 0.2036(3) 0.6670(2) 0.0433(11) Uani 1 1 d . . . . .
C29 C 0.2286(3) 0.7581(3) 0.3748(2) 0.0389(9) Uani 1 1 d . . . . .
C33 C 0.0287(3) 0.9488(3) 0.54267(17) 0.0429(10) Uani 1 1 d . . . . .
C37 C 0.0430(3) 0.6584(3) 0.28875(19) 0.0443(10) Uani 1 1 d . . . . .
C6 C 0.2235(4) 0.0579(3) 0.7918(2) 0.0576(13) Uani 1 1 d . . . . .
C21 C 0.6579(3) 0.2073(3) 0.66569(19) 0.0439(10) Uani 1 1 d . . . . .
H21 H 0.624524 0.178008 0.694646 0.053 Uiso 1 1 calc R . . . .
C14 C 0.3635(3) 0.3864(3) 0.48914(17) 0.0435(10) Uani 1 1 d . . . . .
H14 H 0.427034 0.375489 0.485022 0.052 Uiso 1 1 calc R . . . .
N11 N 0.6218(2) 0.7336(3) 0.3836(2) 0.0632(11) Uani 1 1 d . . . . .
H11A H 0.637990 0.730378 0.418903 0.076 Uiso 1 1 d GR . . . .
H11B H 0.640480 0.681757 0.366843 0.076 Uiso 1 1 d GR . . . .
C17 C 0.6605(3) 0.2978(3) 0.57994(18) 0.0432(10) Uani 1 1 d . . . . .
H17 H 0.629346 0.328930 0.550729 0.052 Uiso 1 1 calc R . . . .
C46 C 0.5255(3) 0.7419(3) 0.3808(2) 0.0467(11) Uani 1 1 d . . . . .
C45 C 0.4765(3) 0.7038(3) 0.33415(19) 0.0461(11) Uani 1 1 d . . . . .
C47 C 0.4771(3) 0.7903(3) 0.42356(19) 0.0462(11) Uani 1 1 d . . . . .
C34 C -0.0687(3) 0.9525(3) 0.5376(2) 0.0481(11) Uani 1 1 d . . . . .
C3 C 0.3183(3) 0.1517(3) 0.70403(18) 0.0423(10) Uani 1 1 d . . . . .
C39 C 0.0464(3) 0.5585(3) 0.20479(19) 0.0513(12) Uani 1 1 d . . . . .
C18 C 0.7571(3) 0.2967(3) 0.5798(2) 0.0435(11) Uani 1 1 d . . . . .
C4 C 0.3655(3) 0.1126(3) 0.74988(18) 0.0446(10) Uani 1 1 d . . . . .
H4 H 0.429988 0.118328 0.751194 0.054 Uiso 1 1 calc R . . . .
C38 C 0.0921(3) 0.6086(3) 0.24684(18) 0.0473(11) Uani 1 1 d . . . . .
H38 H 0.156906 0.609360 0.247332 0.057 Uiso 1 1 calc R . . . .
C48 C 0.3806(3) 0.7979(3) 0.42003(18) 0.0435(11) Uani 1 1 d . . . . .
H48 H 0.348491 0.830703 0.448229 0.052 Uiso 1 1 calc R . . . .
C10 C 0.2218(3) 0.3659(3) 0.5412(2) 0.0492(12) Uani 1 1 d . . . . .
H10 H 0.190023 0.341235 0.572247 0.059 Uiso 1 1 calc R . . . .
C32 C 0.0792(3) 0.8980(3) 0.50260(18) 0.0422(10) Uani 1 1 d . . . . .
H32 H 0.143669 0.894382 0.506099 0.051 Uiso 1 1 calc R . . . .
C35 C -0.1144(3) 0.9047(3) 0.49304(19) 0.0475(11) Uani 1 1 d . . . . .
C7 C 0.1725(3) 0.0979(3) 0.7464(2) 0.0513(11) Uani 1 1 d . . . . .
C2 C 0.3683(3) 0.2028(3) 0.65887(18) 0.0409(10) Uani 1 1 d . . . . .
C44 C 0.3807(3) 0.7126(3) 0.33248(18) 0.0437(11) Uani 1 1 d . . . . .
H44 H 0.348522 0.687521 0.301675 0.052 Uiso 1 1 calc R . . . .
C11 C 0.1734(3) 0.4183(3) 0.5011(2) 0.0517(11) Uani 1 1 d . . . . .
C8 C 0.2213(3) 0.1433(3) 0.7036(2) 0.0476(11) Uani 1 1 d . . . . .
H8 H 0.188298 0.169186 0.673413 0.057 Uiso 1 1 calc R . . . .
N5 N 0.1768(4) 0.0066(3) 0.8339(2) 0.0832(14) Uani 1 1 d . . . . .
H5A H 0.211262 0.004125 0.863724 0.100 Uiso 1 1 d GR . . . .
H5B H 0.125812 0.036370 0.841761 0.100 Uiso 1 1 d GR . . . .
C13 C 0.3172(4) 0.4395(3) 0.44835(19) 0.0504(11) Uani 1 1 d . . . . .
N6 N 0.1753(3) 0.5124(3) 0.4149(2) 0.0808(14) Uani 1 1 d . . . . .
H6A H 0.171638 0.481447 0.383427 0.097 Uiso 1 1 d GR . . . .
H6B H 0.120130 0.524529 0.427087 0.097 Uiso 1 1 d GR . . . .
C5 C 0.3210(3) 0.0655(3) 0.79355(18) 0.0472(11) Uani 1 1 d . . . . .
C12 C 0.2218(3) 0.4561(3) 0.4549(2) 0.0519(12) Uani 1 1 d . . . . .
C42 C -0.0532(3) 0.6593(3) 0.2860(2) 0.0533(12) Uani 1 1 d . . . . .
H42 H -0.086406 0.694072 0.312823 0.064 Uiso 1 1 calc R . . . .
N10 N -0.0988(4) 0.5064(4) 0.1621(2) 0.0853(15) Uani 1 1 d . . . . .
H10A H -0.065011 0.457446 0.152927 0.102 Uiso 1 1 d GR . . . .
H10B H -0.151661 0.485919 0.174926 0.102 Uiso 1 1 d GR . . . .
C41 C -0.1019(3) 0.6096(3) 0.2441(2) 0.0575(13) Uani 1 1 d . . . . .
C54 C 0.1011(4) 0.5048(4) 0.1608(2) 0.0721(16) Uani 1 1 d . . . . .
H54A H 0.165686 0.522331 0.163364 0.108 Uiso 1 1 calc GR . . . .
H54B H 0.077983 0.520783 0.123809 0.108 Uiso 1 1 calc GR . . . .
H54C H 0.094671 0.437099 0.166962 0.108 Uiso 1 1 calc GR . . . .
C24 C 0.3704(4) 0.4820(4) 0.3994(2) 0.0770(16) Uani 1 1 d . . . . .
H24A H 0.365086 0.550655 0.400376 0.116 Uiso 1 1 calc GR . . . .
H24B H 0.345150 0.458348 0.364461 0.116 Uiso 1 1 calc GR . . . .
H24C H 0.434826 0.464154 0.402205 0.116 Uiso 1 1 calc GR . . . .
C40 C -0.0514(4) 0.5580(3) 0.2038(2) 0.0563(13) Uani 1 1 d . . . . .
C22 C 0.8027(3) 0.1478(3) 0.7133(2) 0.0589(13) Uani 1 1 d . . . . .
H22A H 0.834498 0.093825 0.697028 0.088 Uiso 1 1 calc GR . . . .
H22B H 0.757697 0.125522 0.740356 0.088 Uiso 1 1 calc GR . . . .
H22C H 0.847046 0.188618 0.731905 0.088 Uiso 1 1 calc GR . . . .
C49 C 0.5274(3) 0.8312(4) 0.4746(2) 0.0662(15) Uani 1 1 d . . . . .
H49A H 0.562429 0.781345 0.492797 0.099 Uiso 1 1 calc GR . . . .
H49B H 0.482721 0.857079 0.500665 0.099 Uiso 1 1 calc GR . . . .
H49C H 0.568976 0.881172 0.462505 0.099 Uiso 1 1 calc GR . . . .
C23 C 0.8101(4) 0.3458(4) 0.5333(2) 0.0633(14) Uani 1 1 d . . . . .
H23A H 0.831739 0.407045 0.546381 0.095 Uiso 1 1 calc GR . . . .
H23B H 0.770046 0.354658 0.501175 0.095 Uiso 1 1 calc GR . . . .
H23C H 0.862497 0.306970 0.522570 0.095 Uiso 1 1 calc GR . . . .
C50 C 0.5292(4) 0.6506(4) 0.2886(2) 0.0639(14) Uani 1 1 d . . . . .
H50A H 0.576736 0.691450 0.273223 0.096 Uiso 1 1 calc GR . . . .
H50B H 0.486867 0.632238 0.258992 0.096 Uiso 1 1 calc GR . . . .
H50C H 0.557348 0.594279 0.304477 0.096 Uiso 1 1 calc GR . . . .
C52 C -0.2192(3) 0.9066(4) 0.4884(3) 0.0706(15) Uani 1 1 d . . . . .
H52A H -0.239914 0.971579 0.483619 0.106 Uiso 1 1 calc GR . . . .
H52B H -0.246141 0.880313 0.522203 0.106 Uiso 1 1 calc GR . . . .
H52C H -0.238403 0.869077 0.456342 0.106 Uiso 1 1 calc GR . . . .
C51 C 0.0768(4) 0.9979(4) 0.5914(2) 0.0582(13) Uani 1 1 d . . . . .
H51A H 0.067974 1.065930 0.588418 0.087 Uiso 1 1 calc GR . . . .
H51B H 0.142257 0.983537 0.590265 0.087 Uiso 1 1 calc GR . . . .
H51C H 0.050985 0.975408 0.626413 0.087 Uiso 1 1 calc GR . . . .
C26 C 0.0679(3) 0.0905(4) 0.7442(3) 0.0784(17) Uani 1 1 d . . . . .
H26A H 0.050081 0.024132 0.743011 0.118 Uiso 1 1 calc GR . . . .
H26B H 0.045352 0.122393 0.710869 0.118 Uiso 1 1 calc GR . . . .
H26C H 0.041675 0.120144 0.777179 0.118 Uiso 1 1 calc GR . . . .
C25 C 0.0701(3) 0.4371(4) 0.5087(3) 0.0745(16) Uani 1 1 d . . . . .
H25A H 0.036068 0.406902 0.478590 0.112 Uiso 1 1 calc GR . . . .
H25B H 0.058778 0.504991 0.507964 0.112 Uiso 1 1 calc GR . . . .
H25C H 0.049951 0.411401 0.544360 0.112 Uiso 1 1 calc GR . . . .
C27 C 0.3755(4) 0.0209(4) 0.8408(2) 0.0696(15) Uani 1 1 d . . . . .
H27A H 0.344579 0.033023 0.876104 0.104 Uiso 1 1 calc GR . . . .
H27B H 0.436901 0.048123 0.841766 0.104 Uiso 1 1 calc GR . . . .
H27C H 0.379869 -0.047044 0.834732 0.104 Uiso 1 1 calc GR . . . .
C53 C -0.2072(3) 0.6109(4) 0.2434(3) 0.0837(18) Uani 1 1 d . . . . .
H53A H -0.230425 0.548683 0.253581 0.126 Uiso 1 1 calc GR . . . .
H53B H -0.228653 0.627394 0.206198 0.126 Uiso 1 1 calc GR . . . .
H53C H -0.229437 0.657581 0.270121 0.126 Uiso 1 1 calc GR . . . .


_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
N7 C28 1.339(5) . ?
N7 C29 1.336(5) . ?
N1 C1 1.334(5) . ?
N1 C15 1.337(5) . ?
N9 C28 1.338(5) . ?
N9 C30 1.347(5) . ?
N8 C30 1.349(5) . ?
N8 C29 1.344(5) . ?
N2 C15 1.347(5) . ?
N2 C2 1.344(5) . ?
N3 C1 1.343(5) . ?
N3 C2 1.338(6) . ?
C28 C37 1.487(6) . ?
C9 C1 1.486(6) . ?
C9 C14 1.387(6) . ?
C9 C10 1.403(6) . ?
C43 C29 1.467(6) . ?
C43 C48 1.399(6) . ?
C43 C44 1.384(6) . ?
C30 C31 1.459(6) . ?
C31 C36 1.391(6) . ?
C31 C32 1.400(6) . ?
C19 N4 1.407(5) . ?
C19 C20 1.403(7) . ?
C19 C18 1.401(7) . ?
C36 C35 1.379(6) . ?
C16 C15 1.480(5) . ?
C16 C21 1.402(6) . ?
C16 C17 1.389(6) . ?
N12 C34 1.394(6) . ?
C20 C21 1.376(6) . ?
C20 C22 1.515(6) . ?
C33 C34 1.404(6) . ?
C33 C32 1.386(6) . ?
C33 C51 1.506(6) . ?
C37 C38 1.399(6) . ?
C37 C42 1.381(6) . ?
C6 C7 1.412(7) . ?
C6 N5 1.396(6) . ?
C6 C5 1.404(7) . ?
C14 C13 1.385(6) . ?
N11 C46 1.388(5) . ?
C17 C18 1.386(6) . ?
C46 C45 1.411(6) . ?
C46 C47 1.399(6) . ?
C45 C44 1.381(6) . ?
C45 C50 1.511(6) . ?
C47 C48 1.391(6) . ?
C47 C49 1.516(7) . ?
C34 C35 1.408(6) . ?
C3 C4 1.389(6) . ?
C3 C2 1.470(6) . ?
C3 C8 1.397(6) . ?
C39 C38 1.381(6) . ?
C39 C54 1.502(7) . ?
C39 C40 1.404(6) . ?
C18 C23 1.502(6) . ?
C4 C5 1.379(6) . ?
C10 C11 1.383(6) . ?
C35 C52 1.509(6) . ?
C7 C8 1.382(6) . ?
C7 C26 1.506(7) . ?
C11 C12 1.398(7) . ?
C11 C25 1.516(7) . ?
C13 C12 1.396(7) . ?
C13 C24 1.507(7) . ?
N6 C12 1.398(6) . ?
C5 C27 1.498(7) . ?
C42 C41 1.395(6) . ?
N10 C40 1.396(6) . ?
C41 C40 1.397(7) . ?
C41 C53 1.512(6) . ?

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
C29 N7 C28 115.4(3) . . ?
C1 N1 C15 115.0(3) . . ?
C28 N9 C30 115.6(3) . . ?
C29 N8 C30 115.8(4) . . ?
C2 N2 C15 115.5(4) . . ?
C2 N3 C1 115.2(3) . . ?
N7 C28 C37 117.9(4) . . ?
N9 C28 N7 125.0(4) . . ?
N9 C28 C37 117.1(4) . . ?
C14 C9 C1 120.8(4) . . ?
C14 C9 C10 118.1(4) . . ?
C10 C9 C1 121.1(4) . . ?
C48 C43 C29 120.8(4) . . ?
C44 C43 C29 121.1(4) . . ?
C44 C43 C48 118.0(3) . . ?
N9 C30 N8 123.6(4) . . ?
N9 C30 C31 117.3(4) . . ?
N8 C30 C31 119.1(4) . . ?
C36 C31 C30 120.7(4) . . ?
C36 C31 C32 118.0(4) . . ?
C32 C31 C30 121.3(4) . . ?
C20 C19 N4 118.3(5) . . ?
C18 C19 N4 121.1(5) . . ?
C18 C19 C20 120.6(3) . . ?
C35 C36 C31 122.5(4) . . ?
N1 C1 N3 125.4(4) . . ?
N1 C1 C9 117.7(4) . . ?
N3 C1 C9 116.9(4) . . ?
C21 C16 C15 121.1(4) . . ?
C17 C16 C15 121.4(4) . . ?
C17 C16 C21 117.5(3) . . ?
N1 C15 N2 124.7(3) . . ?
N1 C15 C16 118.3(4) . . ?
N2 C15 C16 117.0(4) . . ?
C19 C20 C22 121.4(4) . . ?
C21 C20 C19 118.5(4) . . ?
C21 C20 C22 120.0(4) . . ?
N7 C29 N8 124.5(3) . . ?
N7 C29 C43 116.7(4) . . ?
N8 C29 C43 118.7(4) . . ?
C34 C33 C51 120.3(4) . . ?
C32 C33 C34 118.7(4) . . ?
C32 C33 C51 120.9(4) . . ?
C38 C37 C28 120.6(4) . . ?
C42 C37 C28 121.1(4) . . ?
C42 C37 C38 118.3(4) . . ?
N5 C6 C7 119.6(5) . . ?
N5 C6 C5 119.7(5) . . ?
C5 C6 C7 120.6(4) . . ?
C20 C21 C16 122.5(4) . . ?
C13 C14 C9 121.9(4) . . ?
C18 C17 C16 122.1(4) . . ?
N11 C46 C45 120.1(4) . . ?
N11 C46 C47 120.0(4) . . ?
C47 C46 C45 119.9(4) . . ?
C46 C45 C50 119.5(4) . . ?
C44 C45 C46 119.0(4) . . ?
C44 C45 C50 121.4(4) . . ?
C46 C47 C49 121.2(4) . . ?
C48 C47 C46 119.2(4) . . ?
C48 C47 C49 119.5(4) . . ?
N12 C34 C33 120.1(4) . . ?
N12 C34 C35 119.2(4) . . ?
C33 C34 C35 120.7(4) . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 C8 117.2(4) . . ?
C8 C3 C2 121.5(4) . . ?
C38 C39 C54 120.1(4) . . ?
C38 C39 C40 119.3(4) . . ?
C40 C39 C54 120.6(4) . . ?
C19 C18 C23 120.9(4) . . ?
C17 C18 C19 118.8(4) . . ?
C17 C18 C23 120.2(4) . . ?
C5 C4 C3 123.0(4) . . ?
C39 C38 C37 121.4(4) . . ?
C47 C48 C43 121.5(4) . . ?
C11 C10 C9 121.4(4) . . ?
C33 C32 C31 121.7(4) . . ?
C36 C35 C34 118.4(4) . . ?
C36 C35 C52 120.9(4) . . ?
C34 C35 C52 120.7(4) . . ?
C6 C7 C26 121.0(5) . . ?
C8 C7 C6 118.2(4) . . ?
C8 C7 C26 120.7(5) . . ?
N2 C2 C3 116.8(4) . . ?
N3 C2 N2 124.3(4) . . ?
N3 C2 C3 118.9(4) . . ?
C45 C44 C43 122.3(4) . . ?
C10 C11 C12 119.0(4) . . ?
C10 C11 C25 120.1(5) . . ?
C12 C11 C25 120.9(4) . . ?
C7 C8 C3 122.6(5) . . ?
C14 C13 C12 118.8(4) . . ?
C14 C13 C24 120.0(5) . . ?
C12 C13 C24 121.1(4) . . ?
C6 C5 C27 120.8(4) . . ?
C4 C5 C6 118.3(4) . . ?
C4 C5 C27 120.9(4) . . ?
C11 C12 N6 120.2(5) . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 N6 119.1(5) . . ?
C37 C42 C41 122.0(5) . . ?
C42 C41 C40 118.6(4) . . ?
C42 C41 C53 120.2(5) . . ?
C40 C41 C53 121.2(5) . . ?
N10 C40 C39 120.1(5) . . ?
N10 C40 C41 119.6(5) . . ?
C41 C40 C39 120.3(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
