# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2271434'
loop_
_audit_author_name
_audit_author_address
'Madan Ambhore'
;University of Wroclaw, Poland 
Poland
;
_audit_update_record             
;
2023-06-21 deposited with the CCDC.	2023-11-07 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         'C56 H40 N6, O'
_chemical_formula_sum            'C56 H40 N6 O'
_chemical_formula_weight         812.94

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.956(3)
_cell_length_b                   13.033(3)
_cell_length_c                   23.580(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.210(6)
_cell_angle_gamma                90
_cell_volume                     4282.1(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9934
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      24.12

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             1704.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.077
_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      100(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            98411
_diffrn_reflns_av_unetI/netI     0.1347
_diffrn_reflns_av_R_equivalents  0.2496
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.140
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10719
_reflns_number_gt                6230
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0636P)²+5.0035P] 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       0.0064(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10694
_refine_ls_number_parameters     569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1629
_refine_ls_R_factor_gt           0.0882
_refine_ls_wR_factor_ref         0.2104
_refine_ls_wR_factor_gt          0.1764
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
N1 N 0.12883(15) 0.27736(17) 0.70726(9) 0.0170(5) Uani 1 1 d . . . . .
N5 N 0.33462(15) 0.46150(18) 0.84603(9) 0.0191(5) Uani 1 1 d . . . . .
N3 N 0.39464(15) 0.49211(17) 0.64635(9) 0.0166(5) Uani 1 1 d . . . . .
N N 0.21782(16) 0.37353(18) 0.61692(9) 0.0188(5) Uani 1 1 d . . . . .
N4 N 0.47972(18) 0.6251(2) 0.77002(11) 0.0287(6) Uani 1 1 d . . . . .
N6 N 0.16346(18) 0.2644(2) 0.85633(11) 0.0306(6) Uani 1 1 d . . . . .
C52 C 0.35652(18) 0.4815(2) 0.74449(11) 0.0161(6) Uani 1 1 d . . . . .
C51 C 0.33385(18) 0.4556(2) 0.68745(11) 0.0161(6) Uani 1 1 d . . . . .
C53 C 0.30639(18) 0.4401(2) 0.78901(11) 0.0158(6) Uani 1 1 d . . . . .
C1 C 0.15373(19) 0.1850(2) 0.67892(11) 0.0173(6) Uani 1 1 d . . . . .
C31 C 0.49641(18) 0.4777(2) 0.65558(11) 0.0172(6) Uani 1 1 d . . . . .
C7 C 0.03884(18) 0.2868(2) 0.73205(11) 0.0179(6) Uani 1 1 d . . . . .
C25 C 0.35622(18) 0.5476(2) 0.59801(12) 0.0174(6) Uani 1 1 d . . . . .
C55 C 0.20221(18) 0.3507(2) 0.71876(11) 0.0173(6) Uani 1 1 d . . . . .
C50 C 0.25147(18) 0.3937(2) 0.67362(11) 0.0169(6) Uani 1 1 d . . . . .
C37 C 0.4279(2) 0.5595(2) 0.75866(12) 0.0198(6) Uani 1 1 d . . . . .
C43 C 0.42650(18) 0.4301(2) 0.86850(12) 0.0190(6) Uani 1 1 d . . . . .
C C 0.19153(19) 0.3136(2) 0.82070(12) 0.0204(6) Uani 1 1 d . . . . .
C14 C 0.12084(19) 0.4010(2) 0.60025(12) 0.0205(6) Uani 1 1 d . . . . .
C8 C 0.00329(19) 0.3837(2) 0.74422(12) 0.0208(6) Uani 1 1 d . . . . .
H8 H 0.038900 0.441797 0.736438 0.025 Uiso 1 1 calc R U . . .
C54 C 0.23110(18) 0.3723(2) 0.77550(11) 0.0176(6) Uani 1 1 d . . . . .
C44 C 0.26827(19) 0.5123(2) 0.88064(12) 0.0203(6) Uani 1 1 d . . . . .
C12 C -0.0152(2) 0.2008(2) 0.74410(12) 0.0209(6) Uani 1 1 d . . . . .
H12 H 0.008123 0.135491 0.736929 0.025 Uiso 1 1 calc R U . . .
C6 C 0.09016(19) 0.1422(2) 0.63800(12) 0.0207(6) Uani 1 1 d . . . . .
H6 H 0.031867 0.174262 0.628632 0.025 Uiso 1 1 calc R U . . .
C26 C 0.27863(19) 0.6125(2) 0.60354(12) 0.0212(6) Uani 1 1 d . . . . .
H26 H 0.252815 0.620801 0.638764 0.025 Uiso 1 1 calc R U . . .
C19 C 0.2802(2) 0.3288(2) 0.57807(12) 0.0209(6) Uani 1 1 d . . . . .
C27 C 0.3967(2) 0.5381(2) 0.54545(12) 0.0219(6) Uani 1 1 d . . . . .
H27 H 0.448687 0.494561 0.541432 0.026 Uiso 1 1 calc R U . . .
C2 C 0.24110(19) 0.1367(2) 0.69296(12) 0.0213(6) Uani 1 1 d . . . . .
H2 H 0.282954 0.163671 0.721198 0.026 Uiso 1 1 calc R U . . .
C11 C -0.1046(2) 0.2126(2) 0.76698(12) 0.0237(7) Uani 1 1 d . . . . .
H11 H -0.141218 0.154907 0.774116 0.028 Uiso 1 1 calc R U . . .
C9 C -0.0852(2) 0.3939(2) 0.76797(12) 0.0236(7) Uani 1 1 d . . . . .
H9 H -0.108078 0.458872 0.776373 0.028 Uiso 1 1 calc R U . . .
C10 C -0.1393(2) 0.3085(2) 0.77915(12) 0.0244(7) Uani 1 1 d . . . . .
H10 H -0.198719 0.315605 0.794757 0.029 Uiso 1 1 calc R U . . .
C30 C 0.2392(2) 0.6653(2) 0.55644(14) 0.0263(7) Uani 1 1 d . . . . .
H30 H 0.185363 0.706409 0.559861 0.032 Uiso 1 1 calc R U . . .
C13 C 0.0796(2) 0.4861(2) 0.62423(13) 0.0241(7) Uani 1 1 d . . . . .
H13 H 0.115340 0.525073 0.650823 0.029 Uiso 1 1 calc R U . . .
C20 C 0.3585(2) 0.2724(2) 0.59841(13) 0.0233(7) Uani 1 1 d . . . . .
H20 H 0.367176 0.259405 0.637135 0.028 Uiso 1 1 calc R U . . .
C32 C 0.55983(19) 0.5530(2) 0.64027(12) 0.0229(7) Uani 1 1 d . . . . .
H32 H 0.536939 0.613201 0.623254 0.028 Uiso 1 1 calc R U . . .
C45 C 0.2278(2) 0.6045(2) 0.86254(13) 0.0254(7) Uani 1 1 d . . . . .
H45 H 0.243660 0.633041 0.828141 0.030 Uiso 1 1 calc R U . . .
C5 C 0.1137(2) 0.0518(2) 0.61118(13) 0.0255(7) Uani 1 1 d . . . . .
H5 H 0.070256 0.022008 0.584751 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2021(2) 0.0054(2) 0.62362(13) 0.0263(7) Uani 1 1 d . . . . .
H4 H 0.218858 -0.053939 0.604626 0.032 Uiso 1 1 calc R U . . .
C3 C 0.2649(2) 0.0481(2) 0.66443(13) 0.0247(7) Uani 1 1 d . . . . .
H3 H 0.323974 0.016988 0.672858 0.030 Uiso 1 1 calc R U . . .
C38 C 0.4718(2) 0.3460(2) 0.84564(13) 0.0236(7) Uani 1 1 d . . . . .
H38 H 0.442808 0.310709 0.815008 0.028 Uiso 1 1 calc R U . . .
C42 C 0.4708(2) 0.4840(2) 0.91338(12) 0.0255(7) Uani 1 1 d . . . . .
H42 H 0.441325 0.541419 0.927988 0.031 Uiso 1 1 calc R U . . .
C36 C 0.5311(2) 0.3881(2) 0.68144(12) 0.0232(7) Uani 1 1 d . . . . .
H36 H 0.488678 0.337547 0.692043 0.028 Uiso 1 1 calc R U . . .
C49 C 0.2461(2) 0.4706(2) 0.93250(12) 0.0271(7) Uani 1 1 d . . . . .
H49 H 0.273838 0.409057 0.944842 0.032 Uiso 1 1 calc R U . . .
C28 C 0.3594(2) 0.5933(2) 0.49953(13) 0.0251(7) Uani 1 1 d . . . . .
H28 H 0.387635 0.588243 0.464828 0.030 Uiso 1 1 calc R U . . .
C35 C 0.6299(2) 0.3743(3) 0.69143(13) 0.0312(8) Uani 1 1 d . . . . .
H35 H 0.653083 0.314514 0.708782 0.037 Uiso 1 1 calc R U . . .
C29 C 0.2803(2) 0.6565(2) 0.50444(13) 0.0269(7) Uani 1 1 d . . . . .
H29 H 0.254991 0.692683 0.473087 0.032 Uiso 1 1 calc R U . . .
C33 C 0.6587(2) 0.5381(3) 0.65049(13) 0.0290(7) Uani 1 1 d . . . . .
H33 H 0.701316 0.588771 0.640203 0.035 Uiso 1 1 calc R U . . .
C15 C 0.0668(2) 0.3439(2) 0.56001(13) 0.0267(7) Uani 1 1 d . . . . .
H15 H 0.092849 0.285973 0.543773 0.032 Uiso 1 1 calc R U . . .
C39 C 0.5608(2) 0.3151(2) 0.86891(15) 0.0307(8) Uani 1 1 d . . . . .
H39 H 0.591800 0.259335 0.853526 0.037 Uiso 1 1 calc R U . . .
C34 C 0.6933(2) 0.4491(3) 0.67565(14) 0.0322(8) Uani 1 1 d . . . . .
H34 H 0.759048 0.439465 0.681982 0.039 Uiso 1 1 calc R U . . .
C41 C 0.5598(2) 0.4516(3) 0.93646(14) 0.0316(8) Uani 1 1 d . . . . .
H41 H 0.589677 0.487381 0.966648 0.038 Uiso 1 1 calc R U . . .
C24 C 0.2664(2) 0.3440(2) 0.51924(13) 0.0288(7) Uani 1 1 d . . . . .
H24 H 0.214248 0.382014 0.504640 0.035 Uiso 1 1 calc R U . . .
C18 C -0.0151(2) 0.5141(3) 0.60894(15) 0.0322(8) Uani 1 1 d . . . . .
H18 H -0.042576 0.570520 0.625925 0.039 Uiso 1 1 calc R U . . .
C48 C 0.1825(2) 0.5214(3) 0.96566(14) 0.0359(8) Uani 1 1 d . . . . .
H48 H 0.167346 0.493697 1.000392 0.043 Uiso 1 1 calc R U . . .
C17 C -0.0675(2) 0.4580(3) 0.56872(15) 0.0353(8) Uani 1 1 d . . . . .
H17 H -0.130304 0.476582 0.558134 0.042 Uiso 1 1 calc R U . . .
C47 C 0.1413(2) 0.6129(3) 0.94757(15) 0.0371(9) Uani 1 1 d . . . . .
H47 H 0.098618 0.646526 0.970141 0.045 Uiso 1 1 calc R U . . .
C40 C 0.6035(2) 0.3667(3) 0.91460(15) 0.0338(8) Uani 1 1 d . . . . .
H40 H 0.662041 0.344121 0.930788 0.041 Uiso 1 1 calc R U . . .
C46 C 0.1632(2) 0.6545(3) 0.89623(14) 0.0328(8) Uani 1 1 d . . . . .
H46 H 0.134927 0.715789 0.883976 0.039 Uiso 1 1 calc R U . . .
C16 C -0.0267(2) 0.3744(3) 0.54433(15) 0.0353(8) Uani 1 1 d . . . . .
H16 H -0.062043 0.337268 0.516750 0.042 Uiso 1 1 calc R U . . .
C21 C 0.4242(2) 0.2349(2) 0.56157(16) 0.0345(8) Uani 1 1 d . . . . .
H21 H 0.478289 0.199788 0.575918 0.041 Uiso 1 1 calc R U . . .
C22 C 0.4098(3) 0.2494(3) 0.50379(15) 0.0401(9) Uani 1 1 d . . . . .
H22 H 0.453499 0.223470 0.479081 0.048 Uiso 1 1 calc R U . . .
C23 C 0.3307(3) 0.3023(3) 0.48315(15) 0.0388(9) Uani 1 1 d . . . . .
H23 H 0.319898 0.310313 0.444124 0.047 Uiso 1 1 calc R U . . .
O O 0.0210(3) 0.8058(3) 0.5787(2) 0.1308(18) 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 C55 1.415(3) . ?
N1 C7 1.420(3) . ?
N1 C1 1.430(3) . ?
N5 C53 1.408(3) . ?
N5 C43 1.420(3) . ?
N5 C44 1.431(3) . ?
N3 C51 1.406(3) . ?
N3 C25 1.429(3) . ?
N3 C31 1.437(3) . ?
N C50 1.417(3) . ?
N C19 1.424(3) . ?
N C14 1.433(3) . ?
N4 C37 1.142(4) . ?
N6 C 1.144(4) . ?
C52 C53 1.402(4) . ?
C52 C51 1.406(4) . ?
C52 C37 1.449(4) . ?
C51 C50 1.427(4) . ?
C53 C54 1.396(4) . ?
C1 C6 1.390(4) . ?
C1 C2 1.395(4) . ?
C31 C32 1.383(4) . ?
C31 C36 1.392(4) . ?
C7 C12 1.389(4) . ?
C7 C8 1.393(4) . ?
C25 C26 1.386(4) . ?
C25 C27 1.396(4) . ?
C55 C54 1.404(4) . ?
C55 C50 1.415(4) . ?
C43 C42 1.387(4) . ?
C43 C38 1.389(4) . ?
C C54 1.446(4) . ?
C14 C13 1.384(4) . ?
C14 C15 1.394(4) . ?
C8 C9 1.391(4) . ?
C44 C45 1.385(4) . ?
C44 C49 1.389(4) . ?
C12 C11 1.395(4) . ?
C6 C5 1.386(4) . ?
C26 C30 1.393(4) . ?
C19 C20 1.379(4) . ?
C19 C24 1.404(4) . ?
C27 C28 1.378(4) . ?
C2 C3 1.386(4) . ?
C11 C10 1.376(4) . ?
C9 C10 1.379(4) . ?
C30 C29 1.387(4) . ?
C13 C18 1.399(4) . ?
C20 C21 1.387(4) . ?
C32 C33 1.400(4) . ?
C45 C46 1.396(4) . ?
C5 C4 1.390(4) . ?
C4 C3 1.382(4) . ?
C38 C39 1.389(4) . ?
C42 C41 1.392(4) . ?
C36 C35 1.397(4) . ?
C49 C48 1.385(4) . ?
C28 C29 1.387(4) . ?
C35 C34 1.381(4) . ?
C33 C34 1.378(4) . ?
C15 C16 1.393(4) . ?
C39 C40 1.377(5) . ?
C41 C40 1.378(5) . ?
C24 C23 1.382(4) . ?
C18 C17 1.376(5) . ?
C48 C47 1.381(5) . ?
C17 C16 1.371(5) . ?
C47 C46 1.376(5) . ?
C21 C22 1.379(5) . ?
C22 C23 1.368(5) . ?

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
C55 N1 C7 120.7(2) . . ?
C55 N1 C1 117.8(2) . . ?
C7 N1 C1 120.6(2) . . ?
C53 N5 C43 119.9(2) . . ?
C53 N5 C44 118.8(2) . . ?
C43 N5 C44 121.4(2) . . ?
C51 N3 C25 120.5(2) . . ?
C51 N3 C31 118.7(2) . . ?
C25 N3 C31 120.7(2) . . ?
C50 N C19 120.0(2) . . ?
C50 N C14 118.1(2) . . ?
C19 N C14 121.9(2) . . ?
C53 C52 C51 121.9(2) . . ?
C53 C52 C37 117.6(2) . . ?
C51 C52 C37 120.3(2) . . ?
N3 C51 C52 117.8(2) . . ?
N3 C51 C50 122.9(2) . . ?
C52 C51 C50 119.3(2) . . ?
C54 C53 C52 118.3(2) . . ?
C54 C53 N5 120.7(2) . . ?
C52 C53 N5 120.9(2) . . ?
C6 C1 C2 119.9(3) . . ?
C6 C1 N1 120.0(2) . . ?
C2 C1 N1 120.1(2) . . ?
C32 C31 C36 119.8(2) . . ?
C32 C31 N3 120.6(2) . . ?
C36 C31 N3 119.5(2) . . ?
C12 C7 C8 119.1(2) . . ?
C12 C7 N1 121.2(2) . . ?
C8 C7 N1 119.8(2) . . ?
C26 C25 C27 119.7(3) . . ?
C26 C25 N3 119.6(2) . . ?
C27 C25 N3 120.7(2) . . ?
C54 C55 N1 119.0(2) . . ?
C54 C55 C50 120.8(2) . . ?
N1 C55 C50 120.0(2) . . ?
N C50 C55 119.1(2) . . ?
N C50 C51 122.7(2) . . ?
C55 C50 C51 118.1(2) . . ?
N4 C37 C52 175.8(3) . . ?
C42 C43 C38 120.1(3) . . ?
C42 C43 N5 119.6(3) . . ?
C38 C43 N5 120.3(3) . . ?
N6 C C54 177.1(3) . . ?
C13 C14 C15 119.0(3) . . ?
C13 C14 N 119.7(3) . . ?
C15 C14 N 121.3(3) . . ?
C9 C8 C7 120.3(3) . . ?
C53 C54 C55 121.1(2) . . ?
C53 C54 C 118.7(2) . . ?
C55 C54 C 119.7(2) . . ?
C45 C44 C49 120.3(3) . . ?
C45 C44 N5 119.4(3) . . ?
C49 C44 N5 120.3(3) . . ?
C7 C12 C11 119.8(3) . . ?
C5 C6 C1 119.9(3) . . ?
C25 C26 C30 120.1(3) . . ?
C20 C19 C24 118.8(3) . . ?
C20 C19 N 119.7(3) . . ?
C24 C19 N 121.5(3) . . ?
C28 C27 C25 119.8(3) . . ?
C3 C2 C1 119.4(3) . . ?
C10 C11 C12 120.9(3) . . ?
C10 C9 C8 120.5(3) . . ?
C11 C10 C9 119.3(3) . . ?
C29 C30 C26 119.9(3) . . ?
C14 C13 C18 120.8(3) . . ?
C19 C20 C21 120.5(3) . . ?
C31 C32 C33 119.7(3) . . ?
C44 C45 C46 119.6(3) . . ?
C6 C5 C4 120.3(3) . . ?
C3 C4 C5 119.5(3) . . ?
C4 C3 C2 120.9(3) . . ?
C43 C38 C39 119.5(3) . . ?
C43 C42 C41 119.7(3) . . ?
C31 C36 C35 119.9(3) . . ?
C48 C49 C44 119.4(3) . . ?
C27 C28 C29 120.8(3) . . ?
C34 C35 C36 120.3(3) . . ?
C30 C29 C28 119.6(3) . . ?
C34 C33 C32 120.6(3) . . ?
C16 C15 C14 119.4(3) . . ?
C40 C39 C38 120.4(3) . . ?
C33 C34 C35 119.7(3) . . ?
C40 C41 C42 120.1(3) . . ?
C23 C24 C19 119.6(3) . . ?
C17 C18 C13 119.8(3) . . ?
C47 C48 C49 120.5(3) . . ?
C16 C17 C18 119.6(3) . . ?
C48 C47 C46 120.2(3) . . ?
C39 C40 C41 120.2(3) . . ?
C47 C46 C45 120.0(3) . . ?
C17 C16 C15 121.4(3) . . ?
C22 C21 C20 120.4(3) . . ?
C23 C22 C21 119.4(3) . . ?
C22 C23 C24 121.2(3) . . ?

_refine_diff_density_max         0.572
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.078

