# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2150266'
loop_
_audit_author_name
_audit_author_address
'Kamlesh Satpute'
;Indian Institute of Technology Ropar
India
;
_audit_update_record             
;
2022-06-23 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2022-06-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H54 N2, 1[C6H6]'
_chemical_formula_sum            'C64 H60 N2'
_chemical_formula_weight         857.14
_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      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                   10.460(4)
_cell_length_b                   10.508(4)
_cell_length_c                   12.714(5)
_cell_angle_alpha                66.725(10)
_cell_angle_beta                 88.452(11)
_cell_angle_gamma                69.973(10)
_cell_volume                     1196.7(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3223
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      23.422
_cell_measurement_theta_min      2.263
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1786 before and 0.0801 after correction.
The Ratio of minimum to maximum transmission is 0.6959.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic bluish blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.078
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22192
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.179
_diffrn_reflns_theta_max         25.179
_diffrn_reflns_theta_min         2.223
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2090
_reflns_number_total             4261
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.018
_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)+(0.0955P)²+0.1463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.2109
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C23(H23A,H23B), C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C9(H9), C12(H12), C14(H14), C19(H19), C21(H21),
 C22(H22)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C25(H25A,H25B,H25C)
;
_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
N1 N 0.9051(3) 0.3974(2) 0.4662(2) 0.0601(7) Uani 1 1 d . . . . .
C1 C 0.4576(3) 0.9819(3) 0.6093(2) 0.0462(7) Uani 1 1 d . . . . .
C2 C 0.4950(4) 0.7257(4) 1.0209(3) 0.0781(11) Uani 1 1 d . . . . .
H2 H 0.556267 0.700152 1.083956 0.094 Uiso 1 1 calc R U . . .
C3 C 1.0657(4) 0.4020(4) 0.1649(4) 0.0915(12) Uani 1 1 d . . . . .
H3 H 1.100102 0.407368 0.095729 0.110 Uiso 1 1 calc R U . . .
C4 C 0.4002(3) 0.9958(3) 0.7056(2) 0.0476(7) Uani 1 1 d . . . . .
C5 C 0.3162(4) 0.6903(4) 0.9398(3) 0.0858(12) Uani 1 1 d . . . . .
H5 H 0.255719 0.640557 0.948012 0.103 Uiso 1 1 calc R U . . .
C6 C 0.5861(3) 0.8723(3) 0.4879(2) 0.0478(7) Uani 1 1 d . . . . .
C7 C 0.6286(5) 0.2875(6) 0.6419(5) 0.1374(19) Uani 1 1 d . . . . .
H7A H 0.660235 0.359430 0.649661 0.206 Uiso 1 1 calc R U . . .
H7B H 0.647527 0.203579 0.714925 0.206 Uiso 1 1 calc R U . . .
H7C H 0.531641 0.331437 0.617591 0.206 Uiso 1 1 calc R U . . .
C8 C 0.6739(3) 0.7663(3) 0.4445(2) 0.0495(7) Uani 1 1 d . . . . .
C9 C 0.9695(4) 0.5283(4) 0.1704(3) 0.0809(11) Uani 1 1 d . . . . .
H9 H 0.938739 0.617771 0.105356 0.097 Uiso 1 1 calc R U . . .
C10 C 0.4061(3) 0.8753(3) 0.8191(2) 0.0516(8) Uani 1 1 d . . . . .
C11 C 0.5976(4) 0.9163(4) 0.9009(3) 0.0887(12) Uani 1 1 d . . . . .
H11A H 0.647787 0.911194 0.837388 0.133 Uiso 1 1 calc R U . . .
H11B H 0.660363 0.869000 0.970510 0.133 Uiso 1 1 calc R U . . .
H11C H 0.548600 1.018435 0.886537 0.133 Uiso 1 1 calc R U . . .
C12 C 0.5455(3) 0.8548(3) 0.5936(2) 0.0487(7) Uani 1 1 d . . . . .
H12 H 0.574630 0.761322 0.654689 0.058 Uiso 1 1 calc R U . . .
C13 C 0.2164(4) 0.8335(5) 0.7328(3) 0.1014(13) Uani 1 1 d . . . . .
H13A H 0.158995 0.936755 0.702112 0.152 Uiso 1 1 calc R U . . .
H13B H 0.160472 0.773834 0.758306 0.152 Uiso 1 1 calc R U . . .
H13C H 0.267082 0.812084 0.673931 0.152 Uiso 1 1 calc R U . . .
C14 C 0.7454(3) 0.6147(3) 0.4997(2) 0.0529(8) Uani 1 1 d . . . . .
H14 H 0.742785 0.561415 0.577565 0.063 Uiso 1 1 calc R U . . .
C15 C 0.9251(3) 0.2777(3) 0.5796(3) 0.0680(9) Uani 1 1 d . . . . .
H15A H 0.889280 0.319725 0.634582 0.082 Uiso 1 1 calc R U . . .
H15B H 1.022556 0.222493 0.603486 0.082 Uiso 1 1 calc R U . . .
C16 C 0.8217(3) 0.5460(3) 0.4323(3) 0.0536(8) Uani 1 1 d . . . . .
C17 C 0.4039(5) 0.6533(4) 1.0341(3) 0.0798(11) Uani 1 1 d . . . . .
C18 C 0.6802(3) 0.8475(3) 0.3255(2) 0.0491(7) Uani 1 1 d . . . . .
C19 C 1.0623(3) 0.2560(4) 0.3655(3) 0.0736(10) Uani 1 1 d . . . . .
H19 H 1.093256 0.165956 0.430137 0.088 Uiso 1 1 calc R U . . .
C20 C 0.8271(3) 0.6244(3) 0.3140(2) 0.0545(8) Uani 1 1 d . . . . .
C21 C 1.1106(4) 0.2687(4) 0.2614(4) 0.0867(11) Uani 1 1 d . . . . .
H21 H 1.174998 0.185567 0.255799 0.104 Uiso 1 1 calc R U . . .
C22 C 0.7549(3) 0.7779(3) 0.2597(2) 0.0565(8) Uani 1 1 d . . . . .
H22 H 0.757376 0.831198 0.181869 0.068 Uiso 1 1 calc R U . . .
C23 C 0.8545(4) 0.1708(4) 0.5820(3) 0.0897(12) Uani 1 1 d . . . . .
H23A H 0.892098 0.128232 0.527718 0.108 Uiso 1 1 calc R U . . .
H23B H 0.877329 0.090165 0.658342 0.108 Uiso 1 1 calc R U . . .
C24 C 0.9198(3) 0.5185(3) 0.2751(3) 0.0588(8) Uani 1 1 d . . . . .
C25 C 0.4032(5) 0.5336(4) 1.1504(3) 0.1167(17) Uani 1 1 d . . . . .
H25A H 0.477702 0.514920 1.203546 0.175 Uiso 1 1 calc R U . . .
H25B H 0.413609 0.443953 1.141724 0.175 Uiso 1 1 calc R U . . .
H25C H 0.317954 0.566047 1.179414 0.175 Uiso 1 1 calc R U . . .
C26 C 0.9665(3) 0.3811(3) 0.3708(3) 0.0626(9) Uani 1 1 d . . . . .
C27 C 0.7014(5) 0.2375(6) 0.5538(4) 0.1151(15) Uani 1 1 d . . . . .
H27A H 0.668904 0.164798 0.546838 0.138 Uiso 1 1 calc R U . . .
H27B H 0.677611 0.322071 0.479551 0.138 Uiso 1 1 calc R U . . .
C28 C 0.4970(3) 0.8379(3) 0.9138(3) 0.0636(9) Uani 1 1 d . . . . .
C29 C 0.3143(3) 0.7991(3) 0.8327(3) 0.0654(9) 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
N1 C15 1.452(4) . ?
N1 C16 1.393(3) . ?
N1 C26 1.400(4) . ?
C1 C4 1.386(4) . ?
C1 C6 1.462(3) 2_676 ?
C1 C12 1.425(4) . ?
C2 H2 0.9300 . ?
C2 C17 1.379(5) . ?
C2 C28 1.412(4) . ?
C3 H3 0.9300 . ?
C3 C9 1.390(5) . ?
C3 C21 1.382(5) . ?
C4 C10 1.483(4) . ?
C4 C18 1.459(4) 2_676 ?
C5 H5 0.9300 . ?
C5 C17 1.369(5) . ?
C5 C29 1.384(4) . ?
C6 C8 1.465(4) . ?
C6 C12 1.359(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 C27 1.502(6) . ?
C8 C14 1.385(4) . ?
C8 C18 1.427(4) . ?
C9 H9 0.9300 . ?
C9 C24 1.393(4) . ?
C10 C28 1.392(4) . ?
C10 C29 1.415(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C28 1.514(4) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C29 1.499(5) . ?
C14 H14 0.9300 . ?
C14 C16 1.396(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C23 1.531(4) . ?
C16 C20 1.412(4) . ?
C17 C25 1.518(4) . ?
C18 C22 1.379(4) . ?
C19 H19 0.9300 . ?
C19 C21 1.377(5) . ?
C19 C26 1.379(4) . ?
C20 C22 1.401(4) . ?
C20 C24 1.447(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C27 1.499(6) . ?
C24 C26 1.402(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?

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
C16 N1 C15 126.9(3) . . ?
C16 N1 C26 108.2(2) . . ?
C26 N1 C15 124.9(2) . . ?
C4 C1 C6 109.5(2) . 2_676 ?
C4 C1 C12 131.0(2) . . ?
C12 C1 C6 119.5(2) . 2_676 ?
C17 C2 H2 119.3 . . ?
C17 C2 C28 121.3(3) . . ?
C28 C2 H2 119.3 . . ?
C9 C3 H3 119.7 . . ?
C21 C3 H3 119.7 . . ?
C21 C3 C9 120.6(3) . . ?
C1 C4 C10 127.7(2) . . ?
C1 C4 C18 108.3(2) . 2_676 ?
C18 C4 C10 123.8(2) 2_676 . ?
C17 C5 H5 118.8 . . ?
C17 C5 C29 122.5(4) . . ?
C29 C5 H5 118.8 . . ?
C1 C6 C8 106.3(2) 2_676 . ?
C12 C6 C1 121.6(2) . 2_676 ?
C12 C6 C8 132.0(2) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C27 C7 H7A 109.5 . . ?
C27 C7 H7B 109.5 . . ?
C27 C7 H7C 109.5 . . ?
C14 C8 C6 131.1(2) . . ?
C14 C8 C18 121.4(3) . . ?
C18 C8 C6 107.5(2) . . ?
C3 C9 H9 120.5 . . ?
C3 C9 C24 118.9(3) . . ?
C24 C9 H9 120.5 . . ?
C28 C10 C4 121.7(3) . . ?
C28 C10 C29 119.1(3) . . ?
C29 C10 C4 119.2(3) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C28 C11 H11A 109.5 . . ?
C28 C11 H11B 109.5 . . ?
C28 C11 H11C 109.5 . . ?
C1 C12 H12 120.6 . . ?
C6 C12 C1 118.9(2) . . ?
C6 C12 H12 120.6 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C29 C13 H13A 109.5 . . ?
C29 C13 H13B 109.5 . . ?
C29 C13 H13C 109.5 . . ?
C8 C14 H14 121.8 . . ?
C8 C14 C16 116.5(3) . . ?
C16 C14 H14 121.8 . . ?
N1 C15 H15A 109.1 . . ?
N1 C15 H15B 109.1 . . ?
N1 C15 C23 112.7(3) . . ?
H15A C15 H15B 107.8 . . ?
C23 C15 H15A 109.1 . . ?
C23 C15 H15B 109.1 . . ?
N1 C16 C14 128.3(3) . . ?
N1 C16 C20 108.9(3) . . ?
C14 C16 C20 122.8(3) . . ?
C2 C17 C25 120.3(4) . . ?
C5 C17 C2 118.5(3) . . ?
C5 C17 C25 121.1(4) . . ?
C8 C18 C4 108.3(2) . 2_676 ?
C22 C18 C4 130.2(3) . 2_676 ?
C22 C18 C8 121.5(2) . . ?
C21 C19 H19 121.1 . . ?
C21 C19 C26 117.8(3) . . ?
C26 C19 H19 121.1 . . ?
C16 C20 C24 106.9(2) . . ?
C22 C20 C16 120.0(3) . . ?
C22 C20 C24 133.0(3) . . ?
C3 C21 H21 119.2 . . ?
C19 C21 C3 121.6(3) . . ?
C19 C21 H21 119.2 . . ?
C18 C22 C20 117.9(3) . . ?
C18 C22 H22 121.0 . . ?
C20 C22 H22 121.0 . . ?
C15 C23 H23A 108.4 . . ?
C15 C23 H23B 108.4 . . ?
H23A C23 H23B 107.4 . . ?
C27 C23 C15 115.7(3) . . ?
C27 C23 H23A 108.4 . . ?
C27 C23 H23B 108.4 . . ?
C9 C24 C20 134.3(3) . . ?
C9 C24 C26 118.9(3) . . ?
C26 C24 C20 106.8(3) . . ?
C17 C25 H25A 109.5 . . ?
C17 C25 H25B 109.5 . . ?
C17 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C24 109.2(3) . . ?
C19 C26 N1 128.6(3) . . ?
C19 C26 C24 122.2(3) . . ?
C7 C27 H27A 108.8 . . ?
C7 C27 H27B 108.8 . . ?
C23 C27 C7 113.8(4) . . ?
C23 C27 H27A 108.8 . . ?
C23 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C2 C28 C11 120.6(3) . . ?
C10 C28 C2 119.4(3) . . ?
C10 C28 C11 120.0(3) . . ?
C5 C29 C10 119.3(3) . . ?
C5 C29 C13 119.8(3) . . ?
C10 C29 C13 121.0(3) . . ?

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
N1 C15 C23 C27 -62.2(4) . . . . ?
N1 C16 C20 C22 -177.9(3) . . . . ?
N1 C16 C20 C24 -0.9(3) . . . . ?
C1 C4 C10 C28 100.7(4) . . . . ?
C1 C4 C10 C29 -81.1(4) . . . . ?
C1 C6 C8 C14 178.1(3) 2_676 . . . ?
C1 C6 C8 C18 -0.5(3) 2_676 . . . ?
C1 C6 C12 C1 0.4(4) 2_676 . . . ?
C3 C9 C24 C20 176.6(3) . . . . ?
C3 C9 C24 C26 -1.2(5) . . . . ?
C4 C1 C12 C6 179.1(3) . . . . ?
C4 C10 C28 C2 177.8(3) . . . . ?
C4 C10 C28 C11 -2.8(4) . . . . ?
C4 C10 C29 C5 -177.6(3) . . . . ?
C4 C10 C29 C13 2.9(4) . . . . ?
C4 C18 C22 C20 177.7(3) 2_676 . . . ?
C6 C1 C4 C10 173.7(3) 2_676 . . . ?
C6 C1 C4 C18 -1.5(3) 2_676 . . 2_676 ?
C6 C1 C12 C6 -0.4(4) 2_676 . . . ?
C6 C8 C14 C16 -179.4(3) . . . . ?
C6 C8 C18 C4 1.4(3) . . . 2_676 ?
C6 C8 C18 C22 -179.6(3) . . . . ?
C8 C6 C12 C1 -179.8(3) . . . . ?
C8 C14 C16 N1 178.1(3) . . . . ?
C8 C14 C16 C20 -0.1(4) . . . . ?
C8 C18 C22 C20 -1.1(4) . . . . ?
C9 C3 C21 C19 0.0(6) . . . . ?
C9 C24 C26 N1 179.2(3) . . . . ?
C9 C24 C26 C19 1.5(5) . . . . ?
C12 C1 C4 C10 -5.9(5) . . . . ?
C12 C1 C4 C18 179.0(3) . . . 2_676 ?
C12 C6 C8 C14 -1.7(5) . . . . ?
C12 C6 C8 C18 179.7(3) . . . . ?
C14 C8 C18 C4 -177.4(3) . . . 2_676 ?
C14 C8 C18 C22 1.6(4) . . . . ?
C14 C16 C20 C22 0.6(4) . . . . ?
C14 C16 C20 C24 177.6(3) . . . . ?
C15 N1 C16 C14 3.9(5) . . . . ?
C15 N1 C16 C20 -177.7(3) . . . . ?
C15 N1 C26 C19 -4.7(5) . . . . ?
C15 N1 C26 C24 177.7(3) . . . . ?
C15 C23 C27 C7 -66.7(5) . . . . ?
C16 N1 C15 C23 107.4(4) . . . . ?
C16 N1 C26 C19 176.1(3) . . . . ?
C16 N1 C26 C24 -1.5(3) . . . . ?
C16 C20 C22 C18 0.0(4) . . . . ?
C16 C20 C24 C9 -178.0(4) . . . . ?
C16 C20 C24 C26 0.0(3) . . . . ?
C17 C2 C28 C10 -0.6(5) . . . . ?
C17 C2 C28 C11 180.0(3) . . . . ?
C17 C5 C29 C10 0.1(5) . . . . ?
C17 C5 C29 C13 179.6(3) . . . . ?
C18 C4 C10 C28 -84.8(4) 2_676 . . . ?
C18 C4 C10 C29 93.4(3) 2_676 . . . ?
C18 C8 C14 C16 -1.0(4) . . . . ?
C20 C24 C26 N1 0.9(3) . . . . ?
C20 C24 C26 C19 -176.9(3) . . . . ?
C21 C3 C9 C24 0.5(6) . . . . ?
C21 C19 C26 N1 -178.3(3) . . . . ?
C21 C19 C26 C24 -1.0(5) . . . . ?
C22 C20 C24 C9 -1.5(6) . . . . ?
C22 C20 C24 C26 176.5(3) . . . . ?
C24 C20 C22 C18 -176.1(3) . . . . ?
C26 N1 C15 C23 -71.7(4) . . . . ?
C26 N1 C16 C14 -177.0(3) . . . . ?
C26 N1 C16 C20 1.5(3) . . . . ?
C26 C19 C21 C3 0.2(6) . . . . ?
C28 C2 C17 C5 1.3(5) . . . . ?
C28 C2 C17 C25 -179.7(3) . . . . ?
C28 C10 C29 C5 0.6(4) . . . . ?
C28 C10 C29 C13 -178.8(3) . . . . ?
C29 C5 C17 C2 -1.1(5) . . . . ?
C29 C5 C17 C25 180.0(3) . . . . ?
C29 C10 C28 C2 -0.4(4) . . . . ?
C29 C10 C28 C11 179.0(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 39 electrons were 
found in a volume of 151Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C6H6] per Unit Cell 
which account for 42 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 151.0 38.7 '1 C6H6'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2150267'
loop_
_audit_author_name
_audit_author_address
'Kamlesh Satpute'
;Indian Institute of Technology Ropar
India
;
_audit_update_record             
;
2022-06-23 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C58 H54 N2'
_chemical_formula_sum            'C58 H54 N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         779.03

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   18.6226(10)
_cell_length_b                   9.5211(6)
_cell_length_c                   24.5141(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4346.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8545
_cell_measurement_theta_min      2.5422
_cell_measurement_theta_max      24.8753
_cell_measurement_temperature    298

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.289
_exptl_crystal_size_min          0.215
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1664

_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.6476
_exptl_absorpt_correction_T_max  0.7452

_exptl_special_details           
;
;

_diffrn_ambient_temperature      298.(2)

_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'

_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            75152
_diffrn_reflns_av_R_equivalents  0.1190
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29

_refine_special_details          
;
;

_reflns_number_total             3844
_reflns_number_gt                2272
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1916
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_number_reflns         3844
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0720P)²+3.2039P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.297
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.55154(15) 0.2491(3) 0.73727(10) 0.0625(8) Uani d . . . 1 . .
C C1 0.4462(3) 0.4717(5) 0.87425(19) 0.1072(15) Uani d . . . 1 . .
H H3 0.436396 0.421326 0.907344 0.161 Uiso calc U . R 1 . .
H H1 0.406106 0.531195 0.865641 0.161 Uiso calc U . R 1 . .
H H2 0.488424 0.528175 0.878969 0.161 Uiso calc U . R 1 . .
C C2 0.4579(3) 0.3702(5) 0.82897(17) 0.1033(15) Uani d . . . 1 . .
H H23 0.463056 0.422381 0.79522 0.124 Uiso calc U . R 1 . .
H H4 0.415469 0.311715 0.825551 0.124 Uiso calc U . R 1 . .
C C3 0.5224(3) 0.2761(5) 0.83562(15) 0.0956(14) Uani d . . . 1 . .
H H6 0.515937 0.220686 0.868465 0.115 Uiso calc U . R 1 . .
H H5 0.564339 0.3349 0.841142 0.115 Uiso calc U . R 1 . .
C C4 0.5380(2) 0.1763(4) 0.78864(13) 0.0733(11) Uani d . . . 1 . .
H H7 0.579602 0.119578 0.797756 0.088 Uiso calc U . R 1 . .
H H8 0.497472 0.11349 0.783986 0.088 Uiso calc U . R 1 . .
C C5 0.50177(16) 0.2744(3) 0.69650(11) 0.0512(8) Uani d . . . 1 . .
C C6 0.53537(15) 0.3508(3) 0.65366(11) 0.0465(7) Uani d . . . 1 . .
C C7 0.49330(15) 0.3821(3) 0.60739(11) 0.0431(7) Uani d . . . 1 . .
C C8 0.50703(14) 0.4470(3) 0.55413(11) 0.0421(7) Uani d . . . 1 . .
C C9 0.43276(15) 0.5073(3) 0.47188(11) 0.0446(7) Uani d . . . 1 . .
H H11 0.38838 0.5124 0.454597 0.054 Uiso calc U . R 1 . .
C C10 0.43799(14) 0.4517(3) 0.52561(11) 0.0433(7) Uani d . . . 1 . .
C C11 0.41947(15) 0.3469(3) 0.60835(11) 0.0444(7) Uani d . . . 1 . .
C C12 0.38874(16) 0.2745(3) 0.65209(11) 0.0527(8) Uani d . . . 1 . .
H H10 0.340105 0.25241 0.651372 0.063 Uiso calc U . R 1 . .
C C13 0.42966(17) 0.2358(4) 0.69603(12) 0.0575(9) Uani d . . . 1 . .
H H9 0.409821 0.185136 0.724755 0.069 Uiso calc U . R 1 . .
C C14 0.38542(14) 0.3940(3) 0.55815(11) 0.0435(7) Uani d . . . 1 . .
C C15 0.30790(14) 0.3845(3) 0.54618(11) 0.0422(7) Uani d . . . 1 . .
C C16 0.28138(16) 0.3017(3) 0.50319(11) 0.0477(7) Uani d . . . 1 . .
C C17 0.32983(18) 0.2150(4) 0.46705(14) 0.0652(9) Uani d . . . 1 . .
H H13 0.3065 0.127984 0.458234 0.098 Uiso calc U . R 1 . .
H H14 0.374 0.195987 0.485849 0.098 Uiso calc U . R 1 . .
H H12 0.339798 0.26585 0.434098 0.098 Uiso calc U . R 1 . .
C C18 0.20789(16) 0.2977(3) 0.49388(13) 0.0544(8) Uani d . . . 1 . .
H H15 0.190733 0.24354 0.46511 0.065 Uiso calc U . R 1 . .
C C19 0.15906(16) 0.3708(3) 0.52558(13) 0.0538(8) Uani d . . . 1 . .
C C20 0.07973(17) 0.3646(4) 0.51412(16) 0.0738(11) Uani d . . . 1 . .
H H18 0.072089 0.352825 0.475665 0.111 Uiso calc U . R 1 . .
H H16 0.057511 0.450258 0.526013 0.111 Uiso calc U . R 1 . .
H H17 0.058993 0.286729 0.533385 0.111 Uiso calc U . R 1 . .
C C21 0.18640(15) 0.4522(3) 0.56778(13) 0.0519(8) Uani d . . . 1 . .
H H22 0.154713 0.502446 0.589676 0.062 Uiso calc U . R 1 . .
C C22 0.25926(15) 0.4609(3) 0.57826(11) 0.0457(7) Uani d . . . 1 . .
C C23 0.28503(17) 0.5615(4) 0.62196(13) 0.0600(9) Uani d . . . 1 . .
H H20 0.275439 0.656258 0.610783 0.09 Uiso calc U . R 1 . .
H H19 0.335729 0.549518 0.627312 0.09 Uiso calc U . R 1 . .
H H21 0.260249 0.542333 0.655489 0.09 Uiso calc U . R 1 . .
C C24 0.60838(16) 0.3771(4) 0.67112(12) 0.0550(8) Uani d . . . 1 . .
C C25 0.61579(18) 0.3114(4) 0.72295(13) 0.0643(9) Uani d . . . 1 . .
C C26 0.6796(2) 0.3176(5) 0.75227(15) 0.0893(13) Uani d . . . 1 . .
H H27 0.683879 0.274024 0.786075 0.107 Uiso calc U . R 1 . .
C C27 0.7360(2) 0.3894(6) 0.72997(17) 0.1061(17) Uani d . . . 1 . .
H H26 0.77931 0.39325 0.748773 0.127 Uiso calc U . R 1 . .
C C28 0.7301(2) 0.4569(6) 0.67996(16) 0.1052(17) Uani d . . . 1 . .
H H24 0.769087 0.506465 0.66606 0.126 Uiso calc U . R 1 . .
C C29 0.66670(18) 0.4507(5) 0.65068(14) 0.0776(12) Uani d . . . 1 . .
H H25 0.663163 0.496114 0.617196 0.093 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C25 . 1.381(4) ?
N1 C5 . 1.384(4) ?
N1 C4 . 1.459(4) ?
C1 C2 . 1.488(6) ?
C1 H3 . 0.96 ?
C1 H1 . 0.96 ?
C1 H2 . 0.96 ?
C2 C3 . 1.508(6) ?
C2 H23 . 0.97 ?
C2 H4 . 0.97 ?
C3 C4 . 1.521(5) ?
C3 H6 . 0.97 ?
C3 H5 . 0.97 ?
C4 H7 . 0.97 ?
C4 H8 . 0.97 ?
C5 C13 . 1.392(4) ?
C5 C6 . 1.423(4) ?
C6 C7 . 1.410(4) ?
C6 C24 . 1.447(4) ?
C7 C11 . 1.415(4) ?
C7 C8 . 1.467(4) ?
C8 C9 5_666 1.361(4) ?
C8 C10 . 1.464(4) ?
C9 C10 . 1.423(4) ?
C9 H11 . 0.93 ?
C10 C14 . 1.377(4) ?
C11 C12 . 1.397(4) ?
C11 C14 . 1.455(4) ?
C12 C13 . 1.370(4) ?
C12 H10 . 0.93 ?
C13 H9 . 0.93 ?
C14 C15 . 1.476(4) ?
C15 C22 . 1.403(4) ?
C15 C16 . 1.406(4) ?
C16 C18 . 1.388(4) ?
C16 C17 . 1.510(4) ?
C17 H13 . 0.96 ?
C17 H14 . 0.96 ?
C17 H12 . 0.96 ?
C18 C19 . 1.384(4) ?
C18 H15 . 0.93 ?
C19 C21 . 1.390(4) ?
C19 C20 . 1.505(4) ?
C20 H18 . 0.96 ?
C20 H16 . 0.96 ?
C20 H17 . 0.96 ?
C21 C22 . 1.384(4) ?
C21 H22 . 0.93 ?
C22 C23 . 1.515(4) ?
C23 H20 . 0.96 ?
C23 H19 . 0.96 ?
C23 H21 . 0.96 ?
C24 C29 . 1.387(5) ?
C24 C25 . 1.423(4) ?
C25 C26 . 1.391(5) ?
C26 C27 . 1.367(6) ?
C26 H27 . 0.93 ?
C27 C28 . 1.388(6) ?
C27 H26 . 0.93 ?
C28 C29 . 1.384(5) ?
C28 H24 . 0.93 ?
C29 H25 . 0.93 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C25 N1 C5 . . 108.8(2) ?
C25 N1 C4 . . 125.0(3) ?
C5 N1 C4 . . 126.2(3) ?
C2 C1 H3 . . 109.5 ?
C2 C1 H1 . . 109.5 ?
H3 C1 H1 . . 109.5 ?
C2 C1 H2 . . 109.5 ?
H3 C1 H2 . . 109.5 ?
H1 C1 H2 . . 109.5 ?
C1 C2 C3 . . 115.0(4) ?
C1 C2 H23 . . 108.5 ?
C3 C2 H23 . . 108.5 ?
C1 C2 H4 . . 108.5 ?
C3 C2 H4 . . 108.5 ?
H23 C2 H4 . . 107.5 ?
C2 C3 C4 . . 116.2(4) ?
C2 C3 H6 . . 108.2 ?
C4 C3 H6 . . 108.2 ?
C2 C3 H5 . . 108.2 ?
C4 C3 H5 . . 108.2 ?
H6 C3 H5 . . 107.4 ?
N1 C4 C3 . . 112.9(3) ?
N1 C4 H7 . . 109.0 ?
C3 C4 H7 . . 109.0 ?
N1 C4 H8 . . 109.0 ?
C3 C4 H8 . . 109.0 ?
H7 C4 H8 . . 107.8 ?
N1 C5 C13 . . 127.3(3) ?
N1 C5 C6 . . 109.1(3) ?
C13 C5 C6 . . 123.6(3) ?
C7 C6 C5 . . 117.2(3) ?
C7 C6 C24 . . 136.3(3) ?
C5 C6 C24 . . 106.4(2) ?
C6 C7 C11 . . 118.4(2) ?
C6 C7 C8 . . 135.1(3) ?
C11 C7 C8 . . 106.5(2) ?
C9 C8 C10 5_666 . 119.3(2) ?
C9 C8 C7 5_666 . 134.0(2) ?
C10 C8 C7 . . 106.5(2) ?
C8 C9 C10 5_666 . 119.7(2) ?
C8 C9 H11 5_666 . 120.1 ?
C10 C9 H11 . . 120.1 ?
C14 C10 C9 . . 129.5(2) ?
C14 C10 C8 . . 109.6(2) ?
C9 C10 C8 . . 120.9(2) ?
C12 C11 C7 . . 121.8(3) ?
C12 C11 C14 . . 128.5(3) ?
C7 C11 C14 . . 109.6(2) ?
C13 C12 C11 . . 120.5(3) ?
C13 C12 H10 . . 119.7 ?
C11 C12 H10 . . 119.7 ?
C12 C13 C5 . . 118.2(3) ?
C12 C13 H9 . . 120.9 ?
C5 C13 H9 . . 120.9 ?
C10 C14 C11 . . 107.6(2) ?
C10 C14 C15 . . 127.2(2) ?
C11 C14 C15 . . 125.1(2) ?
C22 C15 C16 . . 119.0(3) ?
C22 C15 C14 . . 119.2(3) ?
C16 C15 C14 . . 121.8(2) ?
C18 C16 C15 . . 119.0(3) ?
C18 C16 C17 . . 118.5(3) ?
C15 C16 C17 . . 122.4(3) ?
C16 C17 H13 . . 109.5 ?
C16 C17 H14 . . 109.5 ?
H13 C17 H14 . . 109.5 ?
C16 C17 H12 . . 109.5 ?
H13 C17 H12 . . 109.5 ?
H14 C17 H12 . . 109.5 ?
C19 C18 C16 . . 122.8(3) ?
C19 C18 H15 . . 118.6 ?
C16 C18 H15 . . 118.6 ?
C18 C19 C21 . . 117.3(3) ?
C18 C19 C20 . . 121.4(3) ?
C21 C19 C20 . . 121.4(3) ?
C19 C20 H18 . . 109.5 ?
C19 C20 H16 . . 109.5 ?
H18 C20 H16 . . 109.5 ?
C19 C20 H17 . . 109.5 ?
H18 C20 H17 . . 109.5 ?
H16 C20 H17 . . 109.5 ?
C22 C21 C19 . . 122.1(3) ?
C22 C21 H22 . . 119.0 ?
C19 C21 H22 . . 119.0 ?
C21 C22 C15 . . 119.9(3) ?
C21 C22 C23 . . 118.7(3) ?
C15 C22 C23 . . 121.3(3) ?
C22 C23 H20 . . 109.5 ?
C22 C23 H19 . . 109.5 ?
H20 C23 H19 . . 109.5 ?
C22 C23 H21 . . 109.5 ?
H20 C23 H21 . . 109.5 ?
H19 C23 H21 . . 109.5 ?
C29 C24 C25 . . 118.0(3) ?
C29 C24 C6 . . 135.8(3) ?
C25 C24 C6 . . 106.2(3) ?
N1 C25 C26 . . 128.9(3) ?
N1 C25 C24 . . 109.4(3) ?
C26 C25 C24 . . 121.7(3) ?
C27 C26 C25 . . 118.1(4) ?
C27 C26 H27 . . 121.0 ?
C25 C26 H27 . . 121.0 ?
C26 C27 C28 . . 121.6(4) ?
C26 C27 H26 . . 119.2 ?
C28 C27 H26 . . 119.2 ?
C29 C28 C27 . . 120.4(4) ?
C29 C28 H24 . . 119.8 ?
C27 C28 H24 . . 119.8 ?
C28 C29 C24 . . 120.2(3) ?
C28 C29 H25 . . 119.9 ?
C24 C29 H25 . . 119.9 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 C2 C3 C4 . . . . -177.0(4) ?
C25 N1 C4 C3 . . . . 79.8(5) ?
C5 N1 C4 C3 . . . . -96.2(4) ?
C2 C3 C4 N1 . . . . 60.3(5) ?
C25 N1 C5 C13 . . . . -176.7(3) ?
C4 N1 C5 C13 . . . . -0.2(5) ?
C25 N1 C5 C6 . . . . 2.2(4) ?
C4 N1 C5 C6 . . . . 178.7(3) ?
N1 C5 C6 C7 . . . . 177.9(3) ?
C13 C5 C6 C7 . . . . -3.2(5) ?
N1 C5 C6 C24 . . . . -2.4(3) ?
C13 C5 C6 C24 . . . . 176.5(3) ?
C5 C6 C7 C11 . . . . 5.4(4) ?
C24 C6 C7 C11 . . . . -174.3(3) ?
C5 C6 C7 C8 . . . . -174.7(3) ?
C24 C6 C7 C8 . . . . 5.7(6) ?
C6 C7 C8 C9 . . . 5_666 5.4(6) ?
C11 C7 C8 C9 . . . 5_666 -174.6(3) ?
C6 C7 C8 C10 . . . . -178.2(3) ?
C11 C7 C8 C10 . . . . 1.8(3) ?
C8 C9 C10 C14 5_666 . . . -176.5(3) ?
C8 C9 C10 C8 5_666 . . . 2.0(5) ?
C9 C8 C10 C14 5_666 . . . 176.8(3) ?
C7 C8 C10 C14 . . . . -0.2(3) ?
C9 C8 C10 C9 5_666 . . . -2.0(5) ?
C7 C8 C10 C9 . . . . -179.1(3) ?
C6 C7 C11 C12 . . . . -4.2(4) ?
C8 C7 C11 C12 . . . . 175.8(3) ?
C6 C7 C11 C14 . . . . 177.3(3) ?
C8 C7 C11 C14 . . . . -2.7(3) ?
C7 C11 C12 C13 . . . . 0.4(5) ?
C14 C11 C12 C13 . . . . 178.7(3) ?
C11 C12 C13 C5 . . . . 1.9(5) ?
N1 C5 C13 C12 . . . . 178.2(3) ?
C6 C5 C13 C12 . . . . -0.5(5) ?
C9 C10 C14 C11 . . . . 177.3(3) ?
C8 C10 C14 C11 . . . . -1.4(3) ?
C9 C10 C14 C15 . . . . -4.6(5) ?
C8 C10 C14 C15 . . . . 176.7(3) ?
C12 C11 C14 C10 . . . . -175.8(3) ?
C7 C11 C14 C10 . . . . 2.6(3) ?
C12 C11 C14 C15 . . . . 6.1(5) ?
C7 C11 C14 C15 . . . . -175.5(3) ?
C10 C14 C15 C22 . . . . -113.9(3) ?
C11 C14 C15 C22 . . . . 63.9(4) ?
C10 C14 C15 C16 . . . . 65.6(4) ?
C11 C14 C15 C16 . . . . -116.6(3) ?
C22 C15 C16 C18 . . . . -0.2(4) ?
C14 C15 C16 C18 . . . . -179.7(3) ?
C22 C15 C16 C17 . . . . -179.3(3) ?
C14 C15 C16 C17 . . . . 1.1(4) ?
C15 C16 C18 C19 . . . . -0.7(5) ?
C17 C16 C18 C19 . . . . 178.4(3) ?
C16 C18 C19 C21 . . . . 0.9(5) ?
C16 C18 C19 C20 . . . . 179.7(3) ?
C18 C19 C21 C22 . . . . -0.1(5) ?
C20 C19 C21 C22 . . . . -178.9(3) ?
C19 C21 C22 C15 . . . . -0.9(5) ?
C19 C21 C22 C23 . . . . 174.9(3) ?
C16 C15 C22 C21 . . . . 1.0(4) ?
C14 C15 C22 C21 . . . . -179.5(3) ?
C16 C15 C22 C23 . . . . -174.7(3) ?
C14 C15 C22 C23 . . . . 4.8(4) ?
C7 C6 C24 C29 . . . . 4.1(7) ?
C5 C6 C24 C29 . . . . -175.5(4) ?
C7 C6 C24 C25 . . . . -178.6(3) ?
C5 C6 C24 C25 . . . . 1.7(4) ?
C5 N1 C25 C26 . . . . 177.5(4) ?
C4 N1 C25 C26 . . . . 0.9(6) ?
C5 N1 C25 C24 . . . . -1.1(4) ?
C4 N1 C25 C24 . . . . -177.6(3) ?
C29 C24 C25 N1 . . . . 177.4(3) ?
C6 C24 C25 N1 . . . . -0.4(4) ?
C29 C24 C25 C26 . . . . -1.3(6) ?
C6 C24 C25 C26 . . . . -179.1(4) ?
N1 C25 C26 C27 . . . . -178.2(4) ?
C24 C25 C26 C27 . . . . 0.2(7) ?
C25 C26 C27 C28 . . . . 1.0(8) ?
C26 C27 C28 C29 . . . . -1.2(8) ?
C27 C28 C29 C24 . . . . 0.0(7) ?
C25 C24 C29 C28 . . . . 1.1(6) ?
C6 C24 C29 C28 . . . . 178.2(4) ?

