# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_shelx
_audit_block_doi                 10.5517/ccdc.csd.cc29ys8b
_database_code_depnum_ccdc_archive 'CCDC 2143782'
loop_
_audit_author_name
_audit_author_address
'S. Kanagasabai'
;University of Madras
India
;
_audit_update_record             
;
2022-02-02 deposited with the CCDC.	2022-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H22 N2'
_chemical_formula_weight         374.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.0767(4)
_cell_length_b                   7.7890(2)
_cell_length_c                   22.3524(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.9960(10)
_cell_angle_gamma                90
_cell_volume                     2056.67(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9751
_cell_measurement_theta_min      4.61
_cell_measurement_theta_max      69.84

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.542
_shelx_estimated_absorpt_T_min   0.846
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro focus sealed tube'
_diffrn_measurement_device_type  
'Bruker axs kappa apex3 PHOTON II Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48923
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.866
_diffrn_reflns_theta_max         70.148
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3887
_reflns_number_gt                3402
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1875P)²+0.3736P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3887
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.2269
_refine_ls_wR_factor_gt          0.2130
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_restrained_S_all      0.881
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.48455(14) 0.3698(2) 0.19016(8) 0.0610(4) Uani 1 1 d . . . . .
C2 C 0.39779(14) 0.2860(2) 0.15079(7) 0.0594(4) Uani 1 1 d . . . . .
C3 C 0.35211(14) 0.1308(2) 0.17029(7) 0.0590(4) Uani 1 1 d . . . . .
C4 C 0.25303(15) 0.0457(2) 0.13712(8) 0.0655(5) Uani 1 1 d . . . . .
C5 C 0.21965(18) -0.1104(3) 0.15494(10) 0.0774(5) Uani 1 1 d . . . . .
H5 H 0.155930 -0.163571 0.131843 0.093 Uiso 1 1 calc R U . . .
C6 C 0.27977(19) -0.1905(3) 0.20708(11) 0.0817(6) Uani 1 1 d . . . . .
H6 H 0.259077 -0.299728 0.217507 0.098 Uiso 1 1 calc R U . . .
C7 C 0.36948(18) -0.1086(2) 0.24312(10) 0.0746(5) Uani 1 1 d . . . . .
H7 H 0.406707 -0.160476 0.279193 0.089 Uiso 1 1 calc R U . . .
C8 C 0.40696(14) 0.0537(2) 0.22672(8) 0.0623(4) Uani 1 1 d . . . . .
C9 C 0.49727(15) 0.1423(2) 0.26650(8) 0.0641(5) Uani 1 1 d . . . . .
C10 C 0.53147(14) 0.2993(2) 0.24899(8) 0.0613(4) Uani 1 1 d . . . . .
C11 C 0.62281(14) 0.3981(2) 0.29105(8) 0.0624(4) Uani 1 1 d . . . . .
C12 C 0.73634(16) 0.3719(3) 0.29059(9) 0.0740(5) Uani 1 1 d . . . . .
H12 H 0.756817 0.291284 0.264188 0.089 Uiso 1 1 calc R U . . .
C13 C 0.81940(17) 0.4654(3) 0.32927(11) 0.0833(6) Uani 1 1 d . . . . .
H13 H 0.895247 0.447881 0.328458 0.100 Uiso 1 1 calc R U . . .
C14 C 0.78984(18) 0.5840(3) 0.36891(10) 0.0828(6) Uani 1 1 d . . . . .
H14 H 0.845685 0.645645 0.395151 0.099 Uiso 1 1 calc R U . . .
C15 C 0.67714(19) 0.6112(3) 0.36958(10) 0.0806(6) Uani 1 1 d . . . . .
H15 H 0.656934 0.692061 0.396012 0.097 Uiso 1 1 calc R U . . .
C16 C 0.59447(16) 0.5184(2) 0.33098(8) 0.0705(5) Uani 1 1 d . . . . .
H16 H 0.518720 0.536932 0.331788 0.085 Uiso 1 1 calc R U . . .
C17 C 0.5524(2) 0.0623(3) 0.32637(10) 0.0870(6) Uani 1 1 d . . . . .
H17A H 0.517590 -0.046483 0.330684 0.130 Uiso 1 1 calc R U . . .
H17B H 0.631582 0.045724 0.327446 0.130 Uiso 1 1 calc R U . . .
H17C H 0.543388 0.136644 0.359288 0.130 Uiso 1 1 calc R U . . .
C18 C 0.36291(14) 0.3517(2) 0.08649(8) 0.0632(4) Uani 1 1 d . . . . .
C19 C 0.40307(18) 0.2691(3) 0.04014(9) 0.0779(5) Uani 1 1 d . . . . .
H19 H 0.446165 0.169782 0.048765 0.094 Uiso 1 1 calc R U . . .
C20 C 0.3791(2) 0.3343(4) -0.01917(10) 0.0969(7) Uani 1 1 d . . . . .
H20 H 0.406153 0.277629 -0.049845 0.116 Uiso 1 1 calc R U . . .
C21 C 0.3167(2) 0.4798(4) -0.03285(11) 0.1001(8) Uani 1 1 d . . . . .
H21 H 0.301409 0.522605 -0.072562 0.120 Uiso 1 1 calc R U . . .
C22 C 0.2768(2) 0.5623(3) 0.01205(13) 0.1001(8) Uani 1 1 d . . . . .
H22 H 0.234050 0.661783 0.002972 0.120 Uiso 1 1 calc R U . . .
C23 C 0.29983(19) 0.4981(3) 0.07167(10) 0.0816(6) Uani 1 1 d . . . . .
H23 H 0.271922 0.555518 0.101896 0.098 Uiso 1 1 calc R U . . .
C24 C 0.53584(18) 0.5329(3) 0.17161(9) 0.0771(5) Uani 1 1 d . . . . .
H24A H 0.594414 0.571803 0.204681 0.116 Uiso 1 1 calc R U . . .
H24B H 0.567449 0.511103 0.136320 0.116 Uiso 1 1 calc R U . . .
H24C H 0.478305 0.619427 0.162010 0.116 Uiso 1 1 calc R U . . .
C25 C 0.1614(2) 0.0947(3) 0.02686(10) 0.0902(7) Uani 1 1 d . . . . .
H25 H 0.200105 0.014350 0.008236 0.108 Uiso 1 1 calc R U . . .
C26 C 0.0770(2) 0.2004(4) -0.00165(12) 0.1055(9) Uani 1 1 d . . . . .
H26 H 0.046801 0.208546 -0.043368 0.127 Uiso 1 1 calc R U . . .
C27 C 0.04613(19) 0.2923(4) 0.04469(12) 0.1001(8) Uani 1 1 d . . . . .
H27 H -0.010856 0.374715 0.038467 0.120 Uiso 1 1 calc R U . . .
N1 N 0.17811(13) 0.1285(2) 0.08719(7) 0.0705(4) Uani 1 1 d . . . . .
N2 N 0.10644(14) 0.2508(3) 0.09915(9) 0.0865(5) 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
C1 C2 1.384(2) . ?
C1 C10 1.429(2) . ?
C1 C24 1.509(2) . ?
C2 C3 1.434(2) . ?
C2 C18 1.501(2) . ?
C3 C8 1.430(2) . ?
C3 C4 1.432(2) . ?
C4 C5 1.366(3) . ?
C4 N1 1.436(2) . ?
C5 C6 1.387(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.366(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.416(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.433(3) . ?
C9 C10 1.374(2) . ?
C9 C17 1.501(3) . ?
C10 C11 1.504(2) . ?
C11 C16 1.385(3) . ?
C11 C12 1.388(3) . ?
C12 C13 1.387(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C23 1.373(3) . ?
C18 C19 1.390(3) . ?
C19 C20 1.393(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.360(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.361(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.396(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 N1 1.347(3) . ?
C25 C26 1.361(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.373(4) . ?
C26 H26 0.9300 . ?
C27 N2 1.322(3) . ?
C27 H27 0.9300 . ?
N1 N2 1.350(3) . ?

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
C2 C1 C10 120.46(15) . . ?
C2 C1 C24 121.49(15) . . ?
C10 C1 C24 118.00(15) . . ?
C1 C2 C3 119.52(15) . . ?
C1 C2 C18 118.21(14) . . ?
C3 C2 C18 121.96(14) . . ?
C8 C3 C4 116.50(15) . . ?
C8 C3 C2 119.05(14) . . ?
C4 C3 C2 124.45(15) . . ?
C5 C4 C3 121.76(17) . . ?
C5 C4 N1 116.75(16) . . ?
C3 C4 N1 121.20(16) . . ?
C4 C5 C6 120.70(18) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 119.87(18) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 121.40(19) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C3 119.28(16) . . ?
C7 C8 C9 120.81(16) . . ?
C3 C8 C9 119.89(15) . . ?
C10 C9 C8 119.16(15) . . ?
C10 C9 C17 121.30(16) . . ?
C8 C9 C17 119.54(16) . . ?
C9 C10 C1 121.27(15) . . ?
C9 C10 C11 120.16(15) . . ?
C1 C10 C11 118.54(15) . . ?
C16 C11 C12 118.72(16) . . ?
C16 C11 C10 120.10(15) . . ?
C12 C11 C10 121.18(16) . . ?
C13 C12 C11 120.40(19) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.17(19) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.85(19) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 120.90(18) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 117.80(18) . . ?
C23 C18 C2 123.05(17) . . ?
C19 C18 C2 118.96(17) . . ?
C18 C19 C20 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 120.9(2) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 119.5(2) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C21 C22 C23 120.3(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 121.2(2) . . ?
C18 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C1 C24 H24A 109.5 . . ?
C1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 107.0(2) . . ?
N1 C25 H25 126.5 . . ?
C26 C25 H25 126.5 . . ?
C25 C26 C27 104.9(2) . . ?
C25 C26 H26 127.6 . . ?
C27 C26 H26 127.6 . . ?
N2 C27 C26 112.5(2) . . ?
N2 C27 H27 123.7 . . ?
C26 C27 H27 123.7 . . ?
C25 N1 N2 111.53(18) . . ?
C25 N1 C4 129.01(19) . . ?
N2 N1 C4 119.29(15) . . ?
C27 N2 N1 104.1(2) . . ?

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
C10 C1 C2 C3 2.4(2) . . . . ?
C24 C1 C2 C3 179.64(16) . . . . ?
C10 C1 C2 C18 -171.43(15) . . . . ?
C24 C1 C2 C18 5.8(3) . . . . ?
C1 C2 C3 C8 -8.2(2) . . . . ?
C18 C2 C3 C8 165.32(16) . . . . ?
C1 C2 C3 C4 171.26(16) . . . . ?
C18 C2 C3 C4 -15.2(3) . . . . ?
C8 C3 C4 C5 -6.9(3) . . . . ?
C2 C3 C4 C5 173.62(17) . . . . ?
C8 C3 C4 N1 166.83(15) . . . . ?
C2 C3 C4 N1 -12.7(3) . . . . ?
C3 C4 C5 C6 1.6(3) . . . . ?
N1 C4 C5 C6 -172.42(18) . . . . ?
C4 C5 C6 C7 3.8(3) . . . . ?
C5 C6 C7 C8 -3.5(3) . . . . ?
C6 C7 C8 C3 -2.1(3) . . . . ?
C6 C7 C8 C9 176.67(19) . . . . ?
C4 C3 C8 C7 7.0(2) . . . . ?
C2 C3 C8 C7 -173.47(15) . . . . ?
C4 C3 C8 C9 -171.73(15) . . . . ?
C2 C3 C8 C9 7.8(2) . . . . ?
C7 C8 C9 C10 179.89(16) . . . . ?
C3 C8 C9 C10 -1.4(3) . . . . ?
C7 C8 C9 C17 -0.2(3) . . . . ?
C3 C8 C9 C17 178.47(17) . . . . ?
C8 C9 C10 C1 -4.7(3) . . . . ?
C17 C9 C10 C1 175.48(18) . . . . ?
C8 C9 C10 C11 177.50(15) . . . . ?
C17 C9 C10 C11 -2.4(3) . . . . ?
C2 C1 C10 C9 4.2(3) . . . . ?
C24 C1 C10 C9 -173.13(17) . . . . ?
C2 C1 C10 C11 -177.88(15) . . . . ?
C24 C1 C10 C11 4.7(2) . . . . ?
C9 C10 C11 C16 -92.9(2) . . . . ?
C1 C10 C11 C16 89.2(2) . . . . ?
C9 C10 C11 C12 87.5(2) . . . . ?
C1 C10 C11 C12 -90.4(2) . . . . ?
C16 C11 C12 C13 -0.3(3) . . . . ?
C10 C11 C12 C13 179.37(18) . . . . ?
C11 C12 C13 C14 0.6(3) . . . . ?
C12 C13 C14 C15 -0.7(3) . . . . ?
C13 C14 C15 C16 0.6(3) . . . . ?
C14 C15 C16 C11 -0.3(3) . . . . ?
C12 C11 C16 C15 0.2(3) . . . . ?
C10 C11 C16 C15 -179.50(17) . . . . ?
C1 C2 C18 C23 -75.3(2) . . . . ?
C3 C2 C18 C23 111.1(2) . . . . ?
C1 C2 C18 C19 99.6(2) . . . . ?
C3 C2 C18 C19 -74.1(2) . . . . ?
C23 C18 C19 C20 -0.1(3) . . . . ?
C2 C18 C19 C20 -175.27(18) . . . . ?
C18 C19 C20 C21 0.3(4) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
C19 C18 C23 C22 -0.1(3) . . . . ?
C2 C18 C23 C22 174.83(19) . . . . ?
C21 C22 C23 C18 0.1(4) . . . . ?
N1 C25 C26 C27 -0.8(3) . . . . ?
C25 C26 C27 N2 0.5(3) . . . . ?
C26 C25 N1 N2 0.9(2) . . . . ?
C26 C25 N1 C4 176.19(19) . . . . ?
C5 C4 N1 C25 -76.9(3) . . . . ?
C3 C4 N1 C25 109.1(2) . . . . ?
C5 C4 N1 N2 98.1(2) . . . . ?
C3 C4 N1 N2 -75.9(2) . . . . ?
C26 C27 N2 N1 0.1(3) . . . . ?
C25 N1 N2 C27 -0.6(2) . . . . ?
C4 N1 N2 C27 -176.38(17) . . . . ?

_refine_diff_density_max         0.261
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.037

