# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_SH_Pyrene
_database_code_depnum_ccdc_archive 'CCDC 2062591'
loop_
_audit_author_name
_audit_author_address
'SENJUTI HALDER '
;INDIAN INSTITUTE OF TECHNOLOGY GUWAHATI
India
;
_audit_update_record             
;
2021-02-11 deposited with the CCDC.	2021-06-04 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         'C27 H24 N2 O'
_chemical_formula_sum            'C27 H24 N2 O'
_chemical_formula_weight         392.48

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   8.3383(4)
_cell_length_b                   15.9039(8)
_cell_length_c                   16.4937(9)
_cell_angle_alpha                102.590(4)
_cell_angle_beta                 104.008(4)
_cell_angle_gamma                92.454(4)
_cell_volume                     2060.60(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3837
_cell_measurement_theta_min      2.5190
_cell_measurement_theta_max      27.7810

_exptl_crystal_description       needle
_exptl_crystal_colour            deepbrown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   0.978
_exptl_transmission_factor_max   0.985
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    0.077
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16768
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.530
_diffrn_reflns_theta_max         28.813
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9344
_reflns_number_gt                5811
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1332P)²+2.4208P] 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_number_reflns         9344
_refine_ls_number_parameters     547
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0700
_refine_ls_wR_factor_ref         0.2520
_refine_ls_wR_factor_gt          0.2039
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_restrained_S_all      0.841
_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
O1 O 0.5899(3) 0.37461(12) 0.24356(16) 0.0599(6) Uani 1 1 d . . . . .
H1 H 0.659072 0.381480 0.217109 0.090 Uiso 1 1 calc R U . . .
N1 N 0.7983(3) 0.45768(15) 0.18633(15) 0.0433(5) Uani 1 1 d . . . . .
O2 O 0.9251(3) 0.02664(15) 0.26883(18) 0.0708(7) Uani 1 1 d . . . . .
H2 H 0.857489 0.046375 0.294749 0.106 Uiso 1 1 calc R U . . .
N3 N 0.7308(3) 0.13817(15) 0.32283(16) 0.0484(6) Uani 1 1 d . . . . .
N2 N 0.3109(3) 0.53561(15) 0.43697(16) 0.0486(6) Uani 1 1 d . . . . .
C28 C 0.4676(3) 0.15076(15) 0.47700(17) 0.0402(6) Uani 1 1 d . . . . .
C37 C 0.6042(3) 0.13554(16) 0.43999(18) 0.0407(6) Uani 1 1 d . . . . .
C2 C 1.0438(3) 0.39521(16) 0.02586(16) 0.0359(5) Uani 1 1 d . . . . .
C7 C 0.9095(3) 0.40060(16) 0.06529(16) 0.0363(5) Uani 1 1 d . . . . .
C23 C 0.5619(3) 0.45257(16) 0.28752(17) 0.0402(6) Uani 1 1 d . . . . .
C21 C 0.4152(3) 0.53342(17) 0.38436(16) 0.0395(6) Uani 1 1 d . . . . .
C18 C 0.6467(3) 0.52955(17) 0.28206(17) 0.0397(6) Uani 1 1 d . . . . .
C6 C 0.9291(3) 0.45823(17) 0.14526(17) 0.0387(6) Uani 1 1 d . . . . .
C3 C 1.1966(3) 0.44799(17) 0.06775(17) 0.0388(6) Uani 1 1 d . . . . .
C29 C 0.4669(3) 0.12582(16) 0.55507(18) 0.0418(6) Uani 1 1 d . . . . .
C1 C 1.0266(3) 0.33699(17) -0.05498(18) 0.0409(6) Uani 1 1 d . . . . .
C40 C 0.6014(3) 0.08506(17) 0.59515(18) 0.0455(6) Uani 1 1 d . . . . .
C17 C 0.7669(3) 0.52831(18) 0.23302(17) 0.0428(6) Uani 1 1 d . . . . .
H17 H 0.824597 0.580316 0.234817 0.051 Uiso 1 1 calc R U . . .
C4 C 1.2091(3) 0.50488(19) 0.14619(18) 0.0467(6) Uani 1 1 d . . . . .
H4 H 1.307503 0.540376 0.173428 0.056 Uiso 1 1 calc R U . . .
C38 C 0.7391(3) 0.09518(17) 0.48307(19) 0.0460(6) Uani 1 1 d . . . . .
H38 H 0.829780 0.085523 0.459965 0.055 Uiso 1 1 calc R U . . .
C14 C 1.1626(3) 0.32977(18) -0.09377(19) 0.0468(6) Uani 1 1 d . . . . .
C22 C 0.4504(3) 0.45467(17) 0.33699(17) 0.0422(6) Uani 1 1 d . . . . .
H22 H 0.397125 0.402961 0.339209 0.051 Uiso 1 1 calc R U . . .
C36 C 0.6008(3) 0.15951(17) 0.36224(19) 0.0445(6) Uani 1 1 d . . . . .
C8 C 0.7568(3) 0.34784(18) 0.02028(19) 0.0464(6) Uani 1 1 d . . . . .
H8 H 0.667525 0.350942 0.045039 0.056 Uiso 1 1 calc R U . . .
C5 C 1.0794(3) 0.51028(19) 0.18498(18) 0.0474(6) Uani 1 1 d . . . . .
H5 H 1.091936 0.548764 0.237895 0.057 Uiso 1 1 calc R U . . .
C30 C 0.3278(4) 0.13910(17) 0.5908(2) 0.0493(7) Uani 1 1 d . . . . .
C16 C 1.3305(3) 0.43931(19) 0.0269(2) 0.0471(7) Uani 1 1 d . . . . .
H16 H 1.430832 0.473252 0.053654 0.057 Uiso 1 1 calc R U . . .
C19 C 0.6060(3) 0.60717(18) 0.32732(18) 0.0468(6) Uani 1 1 d . . . . .
H19 H 0.658108 0.658870 0.324318 0.056 Uiso 1 1 calc R U . . .
C33 C 0.3286(3) 0.18866(17) 0.4352(2) 0.0465(6) Uani 1 1 d . . . . .
C39 C 0.7375(3) 0.07086(17) 0.5564(2) 0.0484(7) Uani 1 1 d . . . . .
H39 H 0.826603 0.044315 0.582295 0.058 Uiso 1 1 calc R U . . .
C44 C 0.7750(3) 0.18614(18) 0.2764(2) 0.0490(7) Uani 1 1 d . . . . .
H44 H 0.728720 0.238153 0.275005 0.059 Uiso 1 1 calc R U . . .
C20 C 0.4937(3) 0.61096(18) 0.37574(19) 0.0475(6) Uani 1 1 d . . . . .
H20 H 0.468405 0.664396 0.403147 0.057 Uiso 1 1 calc R U . . .
C15 C 1.3143(3) 0.38299(19) -0.0495(2) 0.0499(7) Uani 1 1 d . . . . .
H15 H 1.404022 0.378764 -0.073963 0.060 Uiso 1 1 calc R U . . .
C45 C 0.8921(4) 0.16231(18) 0.22717(19) 0.0473(6) Uani 1 1 d . . . . .
C46 C 0.9630(4) 0.08227(19) 0.2236(2) 0.0510(7) Uani 1 1 d . . . . .
C35 C 0.4630(4) 0.19697(19) 0.3227(2) 0.0516(7) Uani 1 1 d . . . . .
H35 H 0.460808 0.212649 0.271354 0.062 Uiso 1 1 calc R U . . .
C26 C 0.2317(4) 0.4561(2) 0.4470(2) 0.0529(7) Uani 1 1 d . . . . .
H26A H 0.207520 0.467518 0.502841 0.063 Uiso 1 1 calc R U . . .
H26B H 0.309569 0.412567 0.446275 0.063 Uiso 1 1 calc R U . . .
C50 C 0.9397(4) 0.2160(2) 0.1784(2) 0.0535(7) Uani 1 1 d . . . . .
H50 H 0.894862 0.268631 0.179391 0.064 Uiso 1 1 calc R U . . .
C10 C 0.8733(4) 0.2856(2) -0.0978(2) 0.0546(7) Uani 1 1 d . . . . .
C34 C 0.3309(4) 0.2109(2) 0.3586(2) 0.0534(7) Uani 1 1 d . . . . .
H34 H 0.241063 0.235833 0.330952 0.064 Uiso 1 1 calc R U . . .
C43 C 0.3286(4) 0.1117(2) 0.6657(2) 0.0599(8) Uani 1 1 d . . . . .
H43 H 0.239480 0.120790 0.690157 0.072 Uiso 1 1 calc R U . . .
C41 C 0.5936(4) 0.0579(2) 0.6694(2) 0.0573(8) Uani 1 1 d . . . . .
H41 H 0.680416 0.030367 0.695928 0.069 Uiso 1 1 calc R U . . .
C9 C 0.7402(4) 0.2939(2) -0.0572(2) 0.0549(7) Uani 1 1 d . . . . .
H9 H 0.638991 0.261080 -0.084912 0.066 Uiso 1 1 calc R U . . .
C24 C 0.2745(4) 0.6177(2) 0.4863(2) 0.0562(8) Uani 1 1 d . . . . .
H24A H 0.374938 0.657486 0.506110 0.067 Uiso 1 1 calc R U . . .
H24B H 0.244044 0.607293 0.536667 0.067 Uiso 1 1 calc R U . . .
C32 C 0.1909(4) 0.1998(2) 0.4730(2) 0.0581(8) Uani 1 1 d . . . . .
H32 H 0.099020 0.223678 0.445726 0.070 Uiso 1 1 calc R U . . .
C31 C 0.1909(4) 0.1768(2) 0.5468(2) 0.0581(8) Uani 1 1 d . . . . .
H31 H 0.099702 0.185612 0.569647 0.070 Uiso 1 1 calc R U . . .
C47 C 1.0722(4) 0.0596(2) 0.1744(2) 0.0609(8) Uani 1 1 d . . . . .
H47 H 1.116804 0.006839 0.173193 0.073 Uiso 1 1 calc R U . . .
N4 N 1.2269(5) 0.0919(2) 0.0774(3) 0.0996(14) Uani 1 1 d . . . . .
C42 C 0.4593(5) 0.0715(2) 0.7040(2) 0.0626(8) Uani 1 1 d . . . . .
H42 H 0.456896 0.053232 0.753619 0.075 Uiso 1 1 calc R U . . .
C13 C 1.1421(5) 0.2709(2) -0.1725(2) 0.0688(10) Uani 1 1 d . . . . .
H13 H 1.230736 0.264497 -0.197668 0.083 Uiso 1 1 calc R U . . .
C49 C 1.0491(4) 0.1945(2) 0.1296(2) 0.0586(8) Uani 1 1 d . . . . .
H49 H 1.078265 0.232500 0.098724 0.070 Uiso 1 1 calc R U . . .
C48 C 1.1182(4) 0.1144(2) 0.1257(2) 0.0630(9) Uani 1 1 d . . . . .
C27 C 0.0734(4) 0.4201(2) 0.3790(3) 0.0692(9) Uani 1 1 d . . . . .
H27A H -0.006421 0.461741 0.380648 0.104 Uiso 1 1 calc R U . . .
H27B H 0.029757 0.367763 0.389427 0.104 Uiso 1 1 calc R U . . .
H27C H 0.096011 0.407745 0.323421 0.104 Uiso 1 1 calc R U . . .
C11 C 0.8596(5) 0.2301(3) -0.1775(3) 0.0827(12) Uani 1 1 d . . . . .
H11 H 0.758656 0.197794 -0.207047 0.099 Uiso 1 1 calc R U . . .
C25 C 0.1388(5) 0.6600(2) 0.4377(3) 0.0798(11) Uani 1 1 d . . . . .
H25A H 0.167571 0.670952 0.387762 0.120 Uiso 1 1 calc R U . . .
H25B H 0.124550 0.713776 0.473917 0.120 Uiso 1 1 calc R U . . .
H25C H 0.037043 0.622529 0.420323 0.120 Uiso 1 1 calc R U . . .
C12 C 0.9927(5) 0.2220(3) -0.2137(3) 0.0907(14) Uani 1 1 d . . . . .
H12 H 0.981345 0.183167 -0.266341 0.109 Uiso 1 1 calc R U . . .
C53 C 1.2609(6) 0.1403(3) 0.0157(3) 0.0896(14) Uani 1 1 d . . . . .
H53A H 1.285469 0.100559 -0.032385 0.108 Uiso 1 1 calc R U . . .
H53B H 1.163192 0.167622 -0.006412 0.108 Uiso 1 1 calc R U . . .
C54 C 1.3997(6) 0.2056(3) 0.0564(4) 0.1086(16) Uani 1 1 d . . . . .
H54A H 1.371915 0.247471 0.101034 0.163 Uiso 1 1 calc R U . . .
H54B H 1.424684 0.233859 0.014448 0.163 Uiso 1 1 calc R U . . .
H54C H 1.494896 0.178825 0.080795 0.163 Uiso 1 1 calc R U . . .
C51 C 1.3517(7) 0.0221(4) 0.0990(4) 0.1116(17) Uani 1 1 d . . . . .
H51A H 1.459249 0.036397 0.089801 0.134 Uiso 1 1 calc R U . . .
H51B H 1.366279 0.016409 0.157596 0.134 Uiso 1 1 calc R U . . .
C52 C 1.2707(9) -0.0503(5) 0.0414(4) 0.164(3) Uani 1 1 d . . . . .
H52A H 1.169061 -0.065123 0.054931 0.245 Uiso 1 1 calc R U . . .
H52B H 1.339425 -0.097028 0.043720 0.245 Uiso 1 1 calc R U . . .
H52C H 1.246075 -0.039986 -0.015377 0.245 Uiso 1 1 calc R U . . .


_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
O1 C23 1.354(3) . ?
N1 C17 1.292(3) . ?
N1 C6 1.416(3) . ?
O2 C46 1.348(3) . ?
N3 C44 1.293(4) . ?
N3 C36 1.410(3) . ?
N2 C21 1.366(3) . ?
N2 C26 1.461(4) . ?
N2 C24 1.466(4) . ?
C28 C37 1.423(4) . ?
C28 C33 1.427(4) . ?
C28 C29 1.429(4) . ?
C37 C36 1.410(4) . ?
C37 C38 1.434(4) . ?
C2 C1 1.419(4) . ?
C2 C7 1.421(3) . ?
C2 C3 1.426(3) . ?
C7 C6 1.401(4) . ?
C7 C8 1.434(4) . ?
C23 C22 1.375(4) . ?
C23 C18 1.418(4) . ?
C21 C22 1.408(4) . ?
C21 C20 1.422(4) . ?
C18 C19 1.397(4) . ?
C18 C17 1.431(4) . ?
C6 C5 1.401(4) . ?
C3 C4 1.386(4) . ?
C3 C16 1.434(4) . ?
C29 C40 1.416(4) . ?
C29 C30 1.426(4) . ?
C1 C10 1.423(4) . ?
C1 C14 1.428(4) . ?
C40 C41 1.399(4) . ?
C40 C39 1.435(4) . ?
C4 C5 1.380(4) . ?
C38 C39 1.350(4) . ?
C14 C13 1.394(4) . ?
C14 C15 1.428(4) . ?
C36 C35 1.402(4) . ?
C8 C9 1.347(4) . ?
C30 C43 1.396(4) . ?
C30 C31 1.427(4) . ?
C16 C15 1.351(4) . ?
C19 C20 1.366(4) . ?
C33 C34 1.389(4) . ?
C33 C32 1.432(4) . ?
C44 C45 1.427(4) . ?
C45 C50 1.399(4) . ?
C45 C46 1.422(4) . ?
C46 C47 1.369(4) . ?
C35 C34 1.376(4) . ?
C26 C27 1.506(5) . ?
C50 C49 1.364(4) . ?
C10 C11 1.390(5) . ?
C10 C9 1.426(4) . ?
C43 C42 1.379(5) . ?
C41 C42 1.379(5) . ?
C24 C25 1.496(5) . ?
C32 C31 1.346(5) . ?
C47 C48 1.408(4) . ?
N4 C48 1.354(4) . ?
N4 C53 1.474(5) . ?
N4 C51 1.592(7) . ?
C13 C12 1.377(5) . ?
C49 C48 1.415(4) . ?
C11 C12 1.380(5) . ?
C53 C54 1.445(7) . ?
C51 C52 1.353(8) . ?

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
C17 N1 C6 120.6(2) . . ?
C44 N3 C36 120.2(2) . . ?
C21 N2 C26 121.4(2) . . ?
C21 N2 C24 121.5(2) . . ?
C26 N2 C24 117.1(2) . . ?
C37 C28 C33 120.3(3) . . ?
C37 C28 C29 120.1(2) . . ?
C33 C28 C29 119.6(2) . . ?
C36 C37 C28 119.0(2) . . ?
C36 C37 C38 122.7(2) . . ?
C28 C37 C38 118.3(2) . . ?
C1 C2 C7 120.1(2) . . ?
C1 C2 C3 119.8(2) . . ?
C7 C2 C3 120.0(2) . . ?
C6 C7 C2 119.3(2) . . ?
C6 C7 C8 122.3(2) . . ?
C2 C7 C8 118.3(2) . . ?
O1 C23 C22 118.3(2) . . ?
O1 C23 C18 120.2(2) . . ?
C22 C23 C18 121.5(2) . . ?
N2 C21 C22 121.6(2) . . ?
N2 C21 C20 121.1(2) . . ?
C22 C21 C20 117.3(2) . . ?
C19 C18 C23 116.2(2) . . ?
C19 C18 C17 121.6(2) . . ?
C23 C18 C17 122.2(2) . . ?
C7 C6 C5 119.8(2) . . ?
C7 C6 N1 118.3(2) . . ?
C5 C6 N1 121.8(2) . . ?
C4 C3 C2 118.5(2) . . ?
C4 C3 C16 123.1(2) . . ?
C2 C3 C16 118.4(2) . . ?
C40 C29 C30 120.1(3) . . ?
C40 C29 C28 120.0(2) . . ?
C30 C29 C28 119.9(3) . . ?
C2 C1 C10 120.0(2) . . ?
C2 C1 C14 120.3(2) . . ?
C10 C1 C14 119.7(3) . . ?
C41 C40 C29 118.6(3) . . ?
C41 C40 C39 122.8(3) . . ?
C29 C40 C39 118.6(3) . . ?
N1 C17 C18 122.5(2) . . ?
C5 C4 C3 121.7(2) . . ?
C39 C38 C37 121.6(3) . . ?
C13 C14 C1 118.7(3) . . ?
C13 C14 C15 123.0(3) . . ?
C1 C14 C15 118.3(3) . . ?
C23 C22 C21 121.4(2) . . ?
C35 C36 C37 119.5(3) . . ?
C35 C36 N3 121.8(3) . . ?
C37 C36 N3 118.4(2) . . ?
C9 C8 C7 121.3(2) . . ?
C4 C5 C6 120.5(3) . . ?
C43 C30 C29 118.6(3) . . ?
C43 C30 C31 122.6(3) . . ?
C29 C30 C31 118.8(3) . . ?
C15 C16 C3 121.5(3) . . ?
C20 C19 C18 123.3(3) . . ?
C34 C33 C28 118.5(3) . . ?
C34 C33 C32 122.9(3) . . ?
C28 C33 C32 118.5(3) . . ?
C38 C39 C40 121.5(3) . . ?
N3 C44 C45 122.5(3) . . ?
C19 C20 C21 120.2(2) . . ?
C16 C15 C14 121.6(2) . . ?
C50 C45 C46 116.7(3) . . ?
C50 C45 C44 121.4(3) . . ?
C46 C45 C44 121.8(2) . . ?
O2 C46 C47 118.0(3) . . ?
O2 C46 C45 120.9(3) . . ?
C47 C46 C45 121.1(3) . . ?
C34 C35 C36 121.1(3) . . ?
N2 C26 C27 114.4(3) . . ?
C49 C50 C45 122.9(3) . . ?
C11 C10 C1 118.6(3) . . ?
C11 C10 C9 123.0(3) . . ?
C1 C10 C9 118.4(3) . . ?
C35 C34 C33 121.5(3) . . ?
C42 C43 C30 121.1(3) . . ?
C42 C41 C40 121.1(3) . . ?
C8 C9 C10 121.9(3) . . ?
N2 C24 C25 114.7(3) . . ?
C31 C32 C33 121.8(3) . . ?
C32 C31 C30 121.4(3) . . ?
C46 C47 C48 121.3(3) . . ?
C48 N4 C53 123.4(3) . . ?
C48 N4 C51 119.9(3) . . ?
C53 N4 C51 115.6(3) . . ?
C43 C42 C41 120.6(3) . . ?
C12 C13 C14 121.1(3) . . ?
C50 C49 C48 120.1(3) . . ?
N4 C48 C47 121.1(3) . . ?
N4 C48 C49 121.0(3) . . ?
C47 C48 C49 117.9(3) . . ?
C12 C11 C10 121.4(3) . . ?
C13 C12 C11 120.5(3) . . ?
C54 C53 N4 110.6(5) . . ?
C52 C51 N4 101.1(6) . . ?

_refine_diff_density_max         0.485
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.044

