# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_LLLL_a
_database_code_depnum_ccdc_archive 'CCDC 2247696'
loop_
_audit_author_name
_audit_author_address
'NABA KR MANDAL'
;JADAVPUR UNIVERSITY
India
;
_audit_update_record             
;
2023-03-10 deposited with the CCDC.	2023-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H16 Br N4 O'
_chemical_formula_weight         408.27

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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   6.9500(13)
_cell_length_b                   32.855(6)
_cell_length_c                   7.9566(14)
_cell_angle_alpha                90
_cell_angle_beta                 96.405(4)
_cell_angle_gamma                90
_cell_volume                     1805.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      22.36

_exptl_crystal_description       needle
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             828.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.293
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35160
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.480
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_full        24.993
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6368
_reflns_number_gt                4947
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.961
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0993P)²+25.0887P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1833 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.463(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6368
_refine_ls_number_parameters     469
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.1079
_refine_ls_wR_factor_ref         0.2876
_refine_ls_wR_factor_gt          0.2695
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.036

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
Br1 Br 0.5753(4) 0.56435(9) 0.5717(3) 0.0575(7) Uani 1 1 d . . . . .
Br2 Br 1.0010(4) 0.43451(9) 0.5551(3) 0.0575(7) Uani 1 1 d . . . . .
N5 N 1.010(3) 0.4030(6) 1.052(2) 0.044(5) Uani 1 1 d . . . . .
C3 C 1.029(2) 0.6459(7) 0.206(2) 0.026(5) Uani 1 1 d . . . . .
C37 C 0.413(3) 0.3305(6) 0.991(3) 0.029(5) Uani 1 1 d . . . . .
N7 N 1.438(3) 0.4565(7) 1.029(2) 0.055(6) Uani 1 1 d . . . . .
H11 H 1.451639 0.462615 0.925719 0.066 Uiso 1 1 calc R U . . .
C38 C 1.293(4) 0.4364(8) 1.073(3) 0.046(6) Uani 1 1 d . . . . .
C32 C 0.200(4) 0.3276(8) 0.726(3) 0.048(7) Uani 1 1 d . . . . .
N6 N 1.148(3) 0.4216(6) 0.972(2) 0.049(6) Uani 1 1 d . . . . .
H10 H 1.141343 0.423453 0.863610 0.059 Uiso 1 1 calc R U . . .
N2 N 0.4261(19) 0.5777(5) 0.150(2) 0.034(4) Uani 1 1 d . . . . .
H2 H 0.428332 0.576755 0.258636 0.041 Uiso 1 1 calc R U . . .
C33 C 0.218(3) 0.3164(7) 0.907(3) 0.039(6) Uani 1 1 d . . . . .
N1 N 0.573(2) 0.5965(6) 0.075(2) 0.034(4) Uani 1 1 d . . . . .
C22 C 0.717(3) 0.3663(7) 1.024(3) 0.044(6) Uani 1 1 d . . . . .
N3 N 0.271(2) 0.5641(9) -0.119(2) 0.049(5) Uani 1 1 d . . . . .
C35 C 0.499(4) 0.3631(8) 0.745(3) 0.052(7) Uani 1 1 d . . . . .
H35 H 0.586644 0.378517 0.691940 0.062 Uiso 1 1 calc R U . . .
N8 N 1.303(3) 0.4339(8) 1.244(2) 0.048(5) Uani 1 1 d . . . . .
C28 C 0.094(4) 0.2927(8) 0.980(3) 0.041(6) Uani 1 1 d . . . . .
N4 N 0.123(2) 0.5429(6) 0.105(3) 0.050(5) Uani 1 1 d . . . . .
H3 H 0.110259 0.537704 0.208793 0.060 Uiso 1 1 calc R U . . .
C21 C 0.870(2) 0.3876(7) 0.955(3) 0.033(5) Uani 1 1 d . . . . .
H21 H 0.867944 0.390191 0.838794 0.040 Uiso 1 1 calc R U . . .
C16 C 0.998(4) 0.6647(9) -0.157(3) 0.057(8) Uani 1 1 d . . . . .
H16 H 0.988167 0.668539 -0.273383 0.068 Uiso 1 1 calc R U . . .
C2 C 0.870(3) 0.6347(7) 0.102(2) 0.029(5) Uani 1 1 d . . . . .
O1 O 0.639(4) 0.4741(7) 0.748(3) 0.092(8) Uani 1 1 d . . . . .
C30 C -0.121(5) 0.2897(8) 0.706(4) 0.070(9) Uani 1 1 d . . . . .
H30 H -0.234039 0.280747 0.643081 0.084 Uiso 1 1 calc R U . . .
C25 C 0.424(4) 0.3196(7) 1.172(3) 0.047(6) Uani 1 1 d . . . . .
C17 C 0.849(3) 0.6434(7) -0.067(3) 0.035(5) Uani 1 1 d . . . . .
H17 H 0.734653 0.635526 -0.130115 0.043 Uiso 1 1 calc R U . . .
C1 C 0.708(3) 0.6134(8) 0.178(3) 0.049(6) Uani 1 1 d . . . . .
H1 H 0.704573 0.612443 0.294023 0.058 Uiso 1 1 calc R U . . .
C26 C 0.286(3) 0.2964(7) 1.245(3) 0.037(5) Uani 1 1 d . . . . .
H26 H 0.309426 0.289593 1.359124 0.045 Uiso 1 1 calc R U . . .
C14 C 1.305(5) 0.7003(9) -0.123(4) 0.067(9) Uani 1 1 d . . . . .
H14 H 1.302123 0.705380 -0.237987 0.080 Uiso 1 1 calc R U . . .
C36 C 0.539(3) 0.3521(8) 0.930(3) 0.042(6) Uani 1 1 d . . . . .
C20 C -0.019(3) 0.5339(9) -0.045(4) 0.063(8) Uani 1 1 d . . . . .
H20A H -0.128149 0.552572 -0.052948 0.076 Uiso 1 1 calc R U . . .
H20B H -0.066628 0.506112 -0.043320 0.076 Uiso 1 1 calc R U . . .
C6 C 1.376(3) 0.6722(8) 0.398(3) 0.036(5) Uani 1 1 d . . . . .
C5 C 1.223(3) 0.6472(7) 0.474(2) 0.041(6) Uani 1 1 d . . . . .
H5 H 1.239953 0.640027 0.587404 0.049 Uiso 1 1 calc R U . . .
C12 C 1.190(3) 0.6683(8) 0.121(3) 0.036(5) Uani 1 1 d . . . . .
C31 C 0.023(4) 0.3121(8) 0.644(3) 0.045(6) Uani 1 1 d . . . . .
H31 H 0.000637 0.318152 0.529197 0.054 Uiso 1 1 calc R U . . .
C18 C 0.276(2) 0.5605(8) 0.046(3) 0.042(5) Uani 1 1 d . . . . .
C10 C 1.497(3) 0.7031(7) 0.163(3) 0.043(6) Uani 1 1 d . . . . .
C19 C 0.116(3) 0.5411(9) -0.195(3) 0.053(7) Uani 1 1 d . . . . .
H19A H 0.161193 0.515363 -0.236361 0.064 Uiso 1 1 calc R U . . .
H19B H 0.046621 0.555728 -0.288895 0.064 Uiso 1 1 calc R U . . .
C23 C 0.731(3) 0.3555(8) 1.200(3) 0.043(6) Uani 1 1 d . . . . .
H23 H 0.837096 0.364435 1.271899 0.051 Uiso 1 1 calc R U . . .
C34 C 0.330(3) 0.3497(7) 0.658(3) 0.043(6) Uani 1 1 d . . . . .
H34 H 0.304527 0.356672 0.544132 0.052 Uiso 1 1 calc R U . . .
C15 C 1.146(3) 0.6774(7) -0.048(2) 0.028(5) Uani 1 1 d . . . . .
C9 C 1.654(4) 0.7165(10) 0.265(3) 0.069(9) Uani 1 1 d . . . . .
H9 H 1.746468 0.732894 0.222118 0.083 Uiso 1 1 calc R U . . .
C13 C 1.443(5) 0.7121(11) -0.016(4) 0.074(10) Uani 1 1 d . . . . .
H13 H 1.526882 0.730123 -0.060724 0.089 Uiso 1 1 calc R U . . .
C27 C 0.117(2) 0.2834(6) 1.154(3) 0.031(5) Uani 1 1 d . . . . .
H27 H 0.023145 0.269251 1.205111 0.037 Uiso 1 1 calc R U . . .
C7 C 1.545(3) 0.6843(9) 0.515(3) 0.050(7) Uani 1 1 d . . . . .
H7 H 1.562240 0.678335 0.630011 0.060 Uiso 1 1 calc R U . . .
C4 C 1.065(3) 0.6358(7) 0.376(2) 0.037(5) Uani 1 1 d . . . . .
H4 H 0.974242 0.620098 0.424226 0.044 Uiso 1 1 calc R U . . .
C40 C 1.575(4) 0.4677(9) 1.168(4) 0.065(8) Uani 1 1 d . . . . .
H40A H 1.600230 0.496758 1.167968 0.078 Uiso 1 1 calc R U . . .
H40B H 1.696009 0.453215 1.164975 0.078 Uiso 1 1 calc R U . . .
C29 C -0.067(3) 0.2821(6) 0.889(4) 0.042(7) Uani 1 1 d . . . . .
H29 H -0.157112 0.268230 0.945703 0.051 Uiso 1 1 calc R U . . .
C11 C 1.342(3) 0.6818(6) 0.230(3) 0.037(6) Uani 1 1 d . . . . .
C24 C 0.603(3) 0.3344(8) 1.261(3) 0.040(6) Uani 1 1 d . . . . .
H24 H 0.626492 0.327710 1.375179 0.048 Uiso 1 1 calc R U . . .
C39 C 1.481(4) 0.4559(11) 1.317(3) 0.075(10) Uani 1 1 d . . . . .
H39A H 1.447582 0.479706 1.380077 0.090 Uiso 1 1 calc R U . . .
H39B H 1.563789 0.438305 1.390986 0.090 Uiso 1 1 calc R U . . .
C8 C 1.674(4) 0.7055(10) 0.431(4) 0.067(8) Uani 1 1 d . . . . .
H8 H 1.788792 0.713282 0.493963 0.080 Uiso 1 1 calc R U . . .
O3 O 0.946(2) 0.5263(7) 0.383(2) 0.071(6) 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
N5 C21 1.28(3) . ?
N5 N6 1.36(3) . ?
C3 C2 1.35(3) . ?
C3 C4 1.39(3) . ?
C3 C12 1.56(2) . ?
C37 C36 1.27(3) . ?
C37 C25 1.48(3) . ?
C37 C33 1.52(3) . ?
N7 C38 1.29(3) . ?
N7 C40 1.42(3) . ?
N7 H11 0.8600 . ?
C38 N6 1.31(3) . ?
C38 N8 1.36(3) . ?
C32 C34 1.32(4) . ?
C32 C31 1.42(4) . ?
C32 C33 1.48(3) . ?
N6 H10 0.8600 . ?
N2 N1 1.38(2) . ?
N2 C18 1.38(3) . ?
N2 H2 0.8600 . ?
C33 C28 1.34(4) . ?
N1 C1 1.30(3) . ?
C22 C21 1.43(3) . ?
C22 C36 1.45(3) . ?
C22 C23 1.44(3) . ?
N3 C18 1.32(3) . ?
N3 C19 1.40(3) . ?
C35 C34 1.37(3) . ?
C35 C36 1.51(3) . ?
C35 H35 0.9300 . ?
N8 C39 1.49(3) . ?
C28 C29 1.31(4) . ?
C28 C27 1.41(3) . ?
N4 C18 1.34(2) . ?
N4 C20 1.49(4) . ?
N4 H3 0.8600 . ?
C21 H21 0.9300 . ?
C16 C15 1.34(3) . ?
C16 C17 1.49(3) . ?
C16 H16 0.9300 . ?
C2 C17 1.36(3) . ?
C2 C1 1.51(3) . ?
C30 C31 1.38(4) . ?
C30 C29 1.49(4) . ?
C30 H30 0.9300 . ?
C25 C26 1.40(3) . ?
C25 C24 1.44(3) . ?
C17 H17 0.9300 . ?
C1 H1 0.9300 . ?
C26 C27 1.38(3) . ?
C26 H26 0.9300 . ?
C14 C13 1.27(5) . ?
C14 C15 1.51(3) . ?
C14 H14 0.9300 . ?
C20 C19 1.62(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C6 C11 1.36(3) . ?
C6 C7 1.47(3) . ?
C6 C5 1.52(3) . ?
C5 C4 1.32(3) . ?
C5 H5 0.9300 . ?
C12 C11 1.37(3) . ?
C12 C15 1.38(3) . ?
C31 H31 0.9300 . ?
C10 C9 1.36(3) . ?
C10 C11 1.44(3) . ?
C10 C13 1.46(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C23 C24 1.27(3) . ?
C23 H23 0.9300 . ?
C34 H34 0.9300 . ?
C9 C8 1.36(4) . ?
C9 H9 0.9300 . ?
C13 H13 0.9300 . ?
C27 H27 0.9300 . ?
C7 C8 1.37(4) . ?
C7 H7 0.9300 . ?
C4 H4 0.9300 . ?
C40 C39 1.47(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C29 H29 0.9300 . ?
C24 H24 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C8 H8 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 N5 N6 115.1(18) . . ?
C2 C3 C4 125.4(16) . . ?
C2 C3 C12 115.9(16) . . ?
C4 C3 C12 118.4(16) . . ?
C36 C37 C25 123(2) . . ?
C36 C37 C33 128(2) . . ?
C25 C37 C33 108.1(19) . . ?
C38 N7 C40 113(2) . . ?
C38 N7 H11 123.3 . . ?
C40 N7 H11 123.3 . . ?
N6 C38 N7 127(2) . . ?
N6 C38 N8 123(2) . . ?
N7 C38 N8 110(2) . . ?
C34 C32 C31 127(2) . . ?
C34 C32 C33 123(2) . . ?
C31 C32 C33 110(2) . . ?
C38 N6 N5 114.4(19) . . ?
C38 N6 H10 122.8 . . ?
N5 N6 H10 122.8 . . ?
N1 N2 C18 117.8(16) . . ?
N1 N2 H2 121.1 . . ?
C18 N2 H2 121.1 . . ?
C28 C33 C32 126(2) . . ?
C28 C33 C37 124(2) . . ?
C32 C33 C37 109(2) . . ?
C1 N1 N2 115.9(17) . . ?
C21 C22 C36 126(2) . . ?
C21 C22 C23 121.2(19) . . ?
C36 C22 C23 113(2) . . ?
C18 N3 C19 109(2) . . ?
C34 C35 C36 118(3) . . ?
C34 C35 H35 121.0 . . ?
C36 C35 H35 121.0 . . ?
C38 N8 C39 108.1(19) . . ?
C29 C28 C33 117(2) . . ?
C29 C28 C27 119(2) . . ?
C33 C28 C27 123(2) . . ?
C18 N4 C20 107(2) . . ?
C18 N4 H3 126.6 . . ?
C20 N4 H3 126.6 . . ?
N5 C21 C22 121(2) . . ?
N5 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C15 C16 C17 111.0(17) . . ?
C15 C16 H16 124.5 . . ?
C17 C16 H16 124.5 . . ?
C3 C2 C17 122.4(17) . . ?
C3 C2 C1 118.4(16) . . ?
C17 C2 C1 119.2(18) . . ?
C31 C30 C29 109(3) . . ?
C31 C30 H30 125.5 . . ?
C29 C30 H30 125.5 . . ?
C26 C25 C24 125(2) . . ?
C26 C25 C37 125(2) . . ?
C24 C25 C37 110(2) . . ?
C2 C17 C16 124.6(19) . . ?
C2 C17 H17 117.7 . . ?
C16 C17 H17 117.7 . . ?
N1 C1 C2 118.0(19) . . ?
N1 C1 H1 121.0 . . ?
C2 C1 H1 121.0 . . ?
C27 C26 C25 122(2) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C13 C14 C15 115(3) . . ?
C13 C14 H14 122.6 . . ?
C15 C14 H14 122.6 . . ?
C37 C36 C22 125(2) . . ?
C37 C36 C35 117(2) . . ?
C22 C36 C35 118(2) . . ?
N4 C20 C19 99.8(15) . . ?
N4 C20 H20A 111.8 . . ?
C19 C20 H20A 111.8 . . ?
N4 C20 H20B 111.8 . . ?
C19 C20 H20B 111.8 . . ?
H20A C20 H20B 109.5 . . ?
C11 C6 C7 127(2) . . ?
C11 C6 C5 117.2(18) . . ?
C7 C6 C5 116.0(18) . . ?
C4 C5 C6 119.4(16) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C11 C12 C15 128.5(19) . . ?
C11 C12 C3 114.7(18) . . ?
C15 C12 C3 115.9(17) . . ?
C30 C31 C32 131(2) . . ?
C30 C31 H31 114.6 . . ?
C32 C31 H31 114.6 . . ?
N4 C18 N3 117(2) . . ?
N4 C18 N2 123(2) . . ?
N3 C18 N2 120.0(18) . . ?
C9 C10 C11 122(3) . . ?
C9 C10 C13 128(2) . . ?
C11 C10 C13 110(2) . . ?
N3 C19 C20 104.0(19) . . ?
N3 C19 H19A 110.9 . . ?
C20 C19 H19A 111.0 . . ?
N3 C19 H19B 110.9 . . ?
C20 C19 H19B 111.0 . . ?
H19A C19 H19B 109.0 . . ?
C24 C23 C22 122(2) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.9 . . ?
C32 C34 C35 124(3) . . ?
C32 C34 H34 118.1 . . ?
C35 C34 H34 118.1 . . ?
C16 C15 C12 129.4(19) . . ?
C16 C15 C14 116(2) . . ?
C12 C15 C14 114(2) . . ?
C8 C9 C10 119(3) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C14 C13 C10 133(3) . . ?
C14 C13 H13 113.4 . . ?
C10 C13 H13 113.4 . . ?
C26 C27 C28 116(2) . . ?
C26 C27 H27 121.8 . . ?
C28 C27 H27 121.8 . . ?
C8 C7 C6 110(2) . . ?
C8 C7 H7 124.9 . . ?
C6 C7 H7 124.9 . . ?
C5 C4 C3 123.5(18) . . ?
C5 C4 H4 118.3 . . ?
C3 C4 H4 118.3 . . ?
N7 C40 C39 104(2) . . ?
N7 C40 H40A 111.0 . . ?
C39 C40 H40A 111.0 . . ?
N7 C40 H40B 111.0 . . ?
C39 C40 H40B 111.0 . . ?
H40A C40 H40B 109.0 . . ?
C28 C29 C30 127(2) . . ?
C28 C29 H29 116.4 . . ?
C30 C29 H29 116.4 . . ?
C12 C11 C6 125.9(19) . . ?
C12 C11 C10 119(2) . . ?
C6 C11 C10 115(2) . . ?
C23 C24 C25 127(2) . . ?
C23 C24 H24 116.6 . . ?
C25 C24 H24 116.6 . . ?
C40 C39 N8 103.8(19) . . ?
C40 C39 H39A 111.0 . . ?
N8 C39 H39A 111.0 . . ?
C40 C39 H39B 111.0 . . ?
N8 C39 H39B 111.0 . . ?
H39A C39 H39B 109.0 . . ?
C9 C8 C7 128(2) . . ?
C9 C8 H8 116.2 . . ?
C7 C8 H8 116.2 . . ?

_refine_diff_density_max         1.511
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.169

