# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1969967'
loop_
_audit_author_name
_audit_author_address
Li
;Zhejiang University of Technology
China
;
_audit_update_record             
;
2019-12-04 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H43 N5 O2'
_chemical_formula_weight         865.99

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.790(3)
_cell_length_b                   13.388(2)
_cell_length_c                   17.1308(11)
_cell_angle_alpha                86.85(2)
_cell_angle_beta                 70.121(16)
_cell_angle_gamma                63.967(13)
_cell_volume                     2270.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1938
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      20.72

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             908
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9779
_exptl_absorpt_correction_T_max  0.9839
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11567
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7893
_reflns_number_gt                4388
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.1000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7893
_refine_ls_number_parameters     604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1338
_refine_ls_wR_factor_gt          0.1173
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.7311(2) 0.38613(15) 0.35903(11) 0.0483(5) Uani 1 1 d . . .
N2 N 0.8094(2) 0.45058(15) 0.43475(12) 0.0511(5) Uani 1 1 d . . .
N3 N 0.9298(2) 0.72980(16) 0.12584(12) 0.0536(6) Uani 1 1 d . . .
N4 N 0.6255(2) 0.83222(15) -0.13743(12) 0.0477(5) Uani 1 1 d . . .
N5 N 0.8533(2) 0.73974(16) -0.22913(13) 0.0533(5) Uani 1 1 d . . .
O1 O 0.4166(2) 0.88267(15) -0.04292(12) 0.0741(6) Uani 1 1 d . . .
O2 O 0.7738(2) 0.65780(16) -0.29570(11) 0.0755(6) Uani 1 1 d . . .
C1 C 0.7168(3) 0.34745(19) 0.28780(15) 0.0491(6) Uani 1 1 d . . .
C2 C 0.5899(3) 0.3818(2) 0.28448(18) 0.0644(8) Uani 1 1 d . . .
H2A H 0.5139 0.4335 0.3260 0.077 Uiso 1 1 calc R . .
C3 C 0.5780(4) 0.3380(3) 0.2185(2) 0.0762(9) Uani 1 1 d . . .
H3A H 0.4931 0.3605 0.2154 0.091 Uiso 1 1 calc R . .
C4 C 0.6892(4) 0.2621(3) 0.1575(2) 0.0743(9) Uani 1 1 d . . .
H4A H 0.6797 0.2319 0.1138 0.089 Uiso 1 1 calc R . .
C5 C 0.8145(4) 0.2304(2) 0.16050(17) 0.0736(9) Uani 1 1 d . . .
H5A H 0.8904 0.1804 0.1180 0.088 Uiso 1 1 calc R . .
C6 C 0.8292(3) 0.2725(2) 0.22649(16) 0.0596(7) Uani 1 1 d . . .
H6A H 0.9143 0.2500 0.2291 0.072 Uiso 1 1 calc R . .
C7 C 0.7061(3) 0.34313(18) 0.43530(14) 0.0471(6) Uani 1 1 d . . .
C8 C 0.6315(3) 0.27578(19) 0.45521(15) 0.0480(6) Uani 1 1 d . . .
C9 C 0.6933(3) 0.1640(2) 0.4303(2) 0.0775(9) Uani 1 1 d . . .
H9A H 0.7853 0.1285 0.3997 0.093 Uiso 1 1 calc R . .
C10 C 0.6208(4) 0.1032(2) 0.4502(2) 0.0912(11) Uani 1 1 d . . .
H10A H 0.6647 0.0267 0.4336 0.109 Uiso 1 1 calc R . .
C11 C 0.4855(4) 0.1535(3) 0.4939(2) 0.0786(9) Uani 1 1 d . . .
H11A H 0.4365 0.1124 0.5061 0.094 Uiso 1 1 calc R . .
C12 C 0.4248(3) 0.2630(3) 0.5187(2) 0.0887(10) Uani 1 1 d . . .
H12A H 0.3326 0.2985 0.5488 0.106 Uiso 1 1 calc R . .
C13 C 0.4976(3) 0.3241(2) 0.50020(19) 0.0762(9) Uani 1 1 d . . .
H13A H 0.4538 0.4000 0.5190 0.091 Uiso 1 1 calc R . .
C14 C 0.7563(3) 0.38313(18) 0.48035(15) 0.0494(6) Uani 1 1 d . . .
C15 C 0.7554(3) 0.3651(2) 0.56632(15) 0.0517(7) Uani 1 1 d . . .
C16 C 0.7439(3) 0.2748(2) 0.60337(17) 0.0695(8) Uani 1 1 d . . .
H16A H 0.7324 0.2252 0.5745 0.083 Uiso 1 1 calc R . .
C17 C 0.7489(4) 0.2559(3) 0.68208(19) 0.0839(10) Uani 1 1 d . . .
H17A H 0.7441 0.1926 0.7049 0.101 Uiso 1 1 calc R . .
C18 C 0.7608(3) 0.3300(3) 0.72698(18) 0.0739(9) Uani 1 1 d . . .
H18A H 0.7624 0.3185 0.7807 0.089 Uiso 1 1 calc R . .
C19 C 0.7705(3) 0.4217(2) 0.69122(18) 0.0703(8) Uani 1 1 d . . .
H19A H 0.7781 0.4728 0.7212 0.084 Uiso 1 1 calc R . .
C20 C 0.7692(3) 0.4385(2) 0.61226(17) 0.0607(7) Uani 1 1 d . . .
H20A H 0.7778 0.5003 0.5888 0.073 Uiso 1 1 calc R . .
C21 C 0.7933(2) 0.45124(18) 0.36271(15) 0.0462(6) Uani 1 1 d . . .
C22 C 0.8297(3) 0.51885(18) 0.29735(14) 0.0459(6) Uani 1 1 d . . .
C23 C 0.9241(3) 0.55339(19) 0.29787(14) 0.0500(6) Uani 1 1 d . . .
H23A H 0.9664 0.5296 0.3370 0.060 Uiso 1 1 calc R . .
C24 C 0.9562(3) 0.62157(19) 0.24210(14) 0.0524(7) Uani 1 1 d . . .
H24A H 1.0210 0.6425 0.2435 0.063 Uiso 1 1 calc R . .
C25 C 0.8951(3) 0.66038(19) 0.18352(14) 0.0482(6) Uani 1 1 d . . .
C26 C 0.8008(3) 0.62565(19) 0.18224(15) 0.0521(7) Uani 1 1 d . . .
H26A H 0.7594 0.6490 0.1426 0.062 Uiso 1 1 calc R . .
C27 C 0.7678(3) 0.55728(19) 0.23878(15) 0.0526(7) Uani 1 1 d . . .
H27A H 0.7028 0.5364 0.2377 0.063 Uiso 1 1 calc R . .
C28 C 0.9751(3) 0.80493(19) 0.14443(15) 0.0470(6) Uani 1 1 d . . .
C29 C 0.9208(3) 0.8645(2) 0.22214(17) 0.0672(8) Uani 1 1 d . . .
H29A H 0.8524 0.8559 0.2646 0.081 Uiso 1 1 calc R . .
C30 C 0.9678(4) 0.9363(3) 0.2367(2) 0.0858(10) Uani 1 1 d . . .
H30A H 0.9321 0.9748 0.2896 0.103 Uiso 1 1 calc R . .
C31 C 1.0655(4) 0.9524(3) 0.1753(2) 0.0832(10) Uani 1 1 d . . .
H31A H 1.0952 1.0024 0.1857 0.100 Uiso 1 1 calc R . .
C32 C 1.1194(3) 0.8942(3) 0.0984(2) 0.0794(9) Uani 1 1 d . . .
H32A H 1.1871 0.9039 0.0562 0.095 Uiso 1 1 calc R . .
C33 C 1.0742(3) 0.8211(2) 0.08281(17) 0.0644(8) Uani 1 1 d . . .
H33A H 1.1113 0.7823 0.0299 0.077 Uiso 1 1 calc R . .
C34 C 0.8930(3) 0.7434(2) 0.05328(14) 0.0476(6) Uani 1 1 d . . .
C35 C 0.9571(3) 0.6573(2) -0.00988(15) 0.0528(7) Uani 1 1 d . . .
H35A H 1.0276 0.5909 -0.0063 0.063 Uiso 1 1 calc R . .
C36 C 0.9182(3) 0.66811(19) -0.07842(15) 0.0500(6) Uani 1 1 d . . .
H36A H 0.9634 0.6097 -0.1213 0.060 Uiso 1 1 calc R . .
C37 C 0.8124(3) 0.76538(19) -0.08341(14) 0.0451(6) Uani 1 1 d . . .
C38 C 0.7496(3) 0.85278(19) -0.02015(15) 0.0512(7) Uani 1 1 d . . .
H38A H 0.6787 0.9191 -0.0234 0.061 Uiso 1 1 calc R . .
C39 C 0.7904(3) 0.8431(2) 0.04725(15) 0.0529(7) Uani 1 1 d . . .
H39A H 0.7494 0.9030 0.0884 0.064 Uiso 1 1 calc R . .
C40 C 0.7673(3) 0.77591(19) -0.15545(16) 0.0484(6) Uani 1 1 d . . .
C41 C 0.5336(3) 0.8124(2) -0.07058(16) 0.0526(7) Uani 1 1 d . . .
C42 C 0.5798(3) 0.7025(2) -0.03801(15) 0.0504(6) Uani 1 1 d . . .
C43 C 0.6734(3) 0.6039(2) -0.09013(16) 0.0594(7) Uani 1 1 d . . .
H43A H 0.7121 0.6058 -0.1471 0.071 Uiso 1 1 calc R . .
C44 C 0.7076(3) 0.5051(2) -0.05698(19) 0.0754(9) Uani 1 1 d . . .
H44A H 0.7698 0.4390 -0.0915 0.090 Uiso 1 1 calc R . .
C45 C 0.6510(4) 0.5017(3) 0.0274(2) 0.0866(10) Uani 1 1 d . . .
H45A H 0.6760 0.4335 0.0496 0.104 Uiso 1 1 calc R . .
C46 C 0.5580(4) 0.5983(3) 0.07855(19) 0.0855(10) Uani 1 1 d . . .
H46A H 0.5205 0.5961 0.1356 0.103 Uiso 1 1 calc R . .
C47 C 0.5204(3) 0.6985(2) 0.04550(17) 0.0692(8) Uani 1 1 d . . .
H47A H 0.4544 0.7639 0.0798 0.083 Uiso 1 1 calc R . .
C48 C 0.8198(3) 0.7236(2) -0.29682(16) 0.0566(7) Uani 1 1 d . . .
C49 C 0.8561(3) 0.7796(2) -0.37120(16) 0.0615(7) Uani 1 1 d . . .
C50 C 0.8555(3) 0.7450(3) -0.44508(18) 0.0864(10) Uani 1 1 d . . .
H50A H 0.8348 0.6860 -0.4474 0.104 Uiso 1 1 calc R . .
C51 C 0.8849(4) 0.7965(4) -0.5152(2) 0.1073(13) Uani 1 1 d . . .
H51A H 0.8878 0.7712 -0.5656 0.129 Uiso 1 1 calc R . .
C52 C 0.9098(4) 0.8851(4) -0.5097(3) 0.1195(15) Uani 1 1 d . . .
H52A H 0.9262 0.9226 -0.5564 0.143 Uiso 1 1 calc R . .
C53 C 0.9113(5) 0.9203(3) -0.4363(3) 0.1190(14) Uani 1 1 d . . .
H53A H 0.9291 0.9809 -0.4336 0.143 Uiso 1 1 calc R . .
C54 C 0.8864(4) 0.8662(3) -0.36749(19) 0.0873(10) Uani 1 1 d . . .
H54A H 0.8900 0.8881 -0.3182 0.105 Uiso 1 1 calc R . .
C55 C 0.5745(3) 0.9218(2) -0.18560(15) 0.0521(7) Uani 1 1 d . . .
C56 C 0.5872(3) 1.0169(2) -0.17777(17) 0.0667(8) Uani 1 1 d . . .
H56A H 0.6284 1.0239 -0.1421 0.080 Uiso 1 1 calc R . .
C57 C 0.5374(4) 1.1029(2) -0.2240(2) 0.0884(10) Uani 1 1 d . . .
H57A H 0.5439 1.1686 -0.2183 0.106 Uiso 1 1 calc R . .
C58 C 0.4797(4) 1.0935(3) -0.2772(2) 0.0950(12) Uani 1 1 d . . .
H58A H 0.4485 1.1513 -0.3087 0.114 Uiso 1 1 calc R . .
C59 C 0.4680(4) 0.9983(3) -0.2841(2) 0.1017(12) Uani 1 1 d . . .
H59A H 0.4280 0.9915 -0.3206 0.122 Uiso 1 1 calc R . .
C60 C 0.5142(3) 0.9110(2) -0.23805(18) 0.0732(9) Uani 1 1 d . . .
H60A H 0.5046 0.8465 -0.2426 0.088 Uiso 1 1 calc R . .


_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 C21 1.378(3) . ?
N1 C7 1.389(3) . ?
N1 C1 1.439(3) . ?
N2 C21 1.310(3) . ?
N2 C14 1.379(3) . ?
N3 C25 1.402(3) . ?
N3 C28 1.421(3) . ?
N3 C34 1.428(3) . ?
N4 C41 1.390(3) . ?
N4 C40 1.423(3) . ?
N4 C55 1.441(3) . ?
N5 C40 1.273(3) . ?
N5 C48 1.400(3) . ?
O1 C41 1.216(3) . ?
O2 C48 1.217(3) . ?
C1 C6 1.367(3) . ?
C1 C2 1.380(3) . ?
C2 C3 1.377(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.363(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.366(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.383(3) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C14 1.366(3) . ?
C7 C8 1.470(3) . ?
C8 C13 1.355(4) . ?
C8 C9 1.362(3) . ?
C9 C10 1.375(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.363(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.335(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.382(4) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.476(3) . ?
C15 C16 1.372(3) . ?
C15 C20 1.387(3) . ?
C16 C17 1.374(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.370(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.373(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.363(3) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.470(3) . ?
C22 C23 1.383(3) . ?
C22 C27 1.384(3) . ?
C23 C24 1.360(3) . ?
C23 H23A 0.9300 . ?
C24 C25 1.379(3) . ?
C24 H24A 0.9300 . ?
C25 C26 1.388(3) . ?
C26 C27 1.373(3) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C33 1.373(3) . ?
C28 C29 1.381(3) . ?
C29 C30 1.372(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.360(4) . ?
C30 H30A 0.9300 . ?
C31 C32 1.362(4) . ?
C31 H31A 0.9300 . ?
C32 C33 1.376(4) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 C35 1.374(3) . ?
C34 C39 1.381(3) . ?
C35 C36 1.378(3) . ?
C35 H35A 0.9300 . ?
C36 C37 1.376(3) . ?
C36 H36A 0.9300 . ?
C37 C38 1.388(3) . ?
C37 C40 1.479(3) . ?
C38 C39 1.374(3) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C41 C42 1.479(3) . ?
C42 C47 1.372(3) . ?
C42 C43 1.391(3) . ?
C43 C44 1.356(3) . ?
C43 H43A 0.9300 . ?
C44 C45 1.379(4) . ?
C44 H44A 0.9300 . ?
C45 C46 1.367(4) . ?
C45 H45A 0.9300 . ?
C46 C47 1.372(4) . ?
C46 H46A 0.9300 . ?
C47 H47A 0.9300 . ?
C48 C49 1.475(4) . ?
C49 C54 1.364(4) . ?
C49 C50 1.375(4) . ?
C50 C51 1.369(4) . ?
C50 H50A 0.9300 . ?
C51 C52 1.356(5) . ?
C51 H51A 0.9300 . ?
C52 C53 1.376(5) . ?
C52 H52A 0.9300 . ?
C53 C54 1.363(4) . ?
C53 H53A 0.9300 . ?
C54 H54A 0.9300 . ?
C55 C56 1.364(3) . ?
C55 C60 1.369(3) . ?
C56 C57 1.386(4) . ?
C56 H56A 0.9300 . ?
C57 C58 1.348(4) . ?
C57 H57A 0.9300 . ?
C58 C59 1.356(4) . ?
C58 H58A 0.9300 . ?
C59 C60 1.385(4) . ?
C59 H59A 0.9300 . ?
C60 H60A 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 N1 C7 106.81(19) . . ?
C21 N1 C1 129.11(19) . . ?
C7 N1 C1 122.96(19) . . ?
C21 N2 C14 106.29(19) . . ?
C25 N3 C28 122.26(19) . . ?
C25 N3 C34 119.14(19) . . ?
C28 N3 C34 117.32(17) . . ?
C41 N4 C40 123.1(2) . . ?
C41 N4 C55 118.5(2) . . ?
C40 N4 C55 118.1(2) . . ?
C40 N5 C48 123.0(2) . . ?
C6 C1 C2 121.0(2) . . ?
C6 C1 N1 119.2(2) . . ?
C2 C1 N1 119.7(2) . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 H2A 120.7 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C1 C6 C5 119.1(3) . . ?
C1 C6 H6A 120.4 . . ?
C5 C6 H6A 120.4 . . ?
C14 C7 N1 105.5(2) . . ?
C14 C7 C8 133.1(2) . . ?
N1 C7 C8 121.3(2) . . ?
C13 C8 C9 117.8(3) . . ?
C13 C8 C7 120.3(2) . . ?
C9 C8 C7 121.9(3) . . ?
C8 C9 C10 120.5(3) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C12 C11 C10 118.7(3) . . ?
C12 C11 H11A 120.7 . . ?
C10 C11 H11A 120.7 . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
C8 C13 C12 121.4(3) . . ?
C8 C13 H13A 119.3 . . ?
C12 C13 H13A 119.3 . . ?
C7 C14 N2 110.3(2) . . ?
C7 C14 C15 128.7(2) . . ?
N2 C14 C15 120.9(2) . . ?
C16 C15 C20 117.4(2) . . ?
C16 C15 C14 121.9(2) . . ?
C20 C15 C14 120.7(2) . . ?
C15 C16 C17 121.6(3) . . ?
C15 C16 H16A 119.2 . . ?
C17 C16 H16A 119.2 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C17 C18 C19 118.8(3) . . ?
C17 C18 H18A 120.6 . . ?
C19 C18 H18A 120.6 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C19 C20 C15 121.2(2) . . ?
C19 C20 H20A 119.4 . . ?
C15 C20 H20A 119.4 . . ?
N2 C21 N1 111.1(2) . . ?
N2 C21 C22 123.6(2) . . ?
N1 C21 C22 125.2(2) . . ?
C23 C22 C27 117.6(2) . . ?
C23 C22 C21 118.4(2) . . ?
C27 C22 C21 123.8(2) . . ?
C24 C23 C22 121.1(2) . . ?
C24 C23 H23A 119.4 . . ?
C22 C23 H23A 119.4 . . ?
C23 C24 C25 121.7(2) . . ?
C23 C24 H24A 119.1 . . ?
C25 C24 H24A 119.1 . . ?
C24 C25 C26 117.5(2) . . ?
C24 C25 N3 121.2(2) . . ?
C26 C25 N3 121.2(2) . . ?
C27 C26 C25 120.8(2) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C26 C27 C22 121.2(2) . . ?
C26 C27 H27A 119.4 . . ?
C22 C27 H27A 119.4 . . ?
C33 C28 C29 118.5(2) . . ?
C33 C28 N3 119.2(2) . . ?
C29 C28 N3 122.3(2) . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C31 C30 C29 121.3(3) . . ?
C31 C30 H30A 119.4 . . ?
C29 C30 H30A 119.4 . . ?
C30 C31 C32 119.2(3) . . ?
C30 C31 H31A 120.4 . . ?
C32 C31 H31A 120.4 . . ?
C31 C32 C33 120.4(3) . . ?
C31 C32 H32A 119.8 . . ?
C33 C32 H32A 119.8 . . ?
C28 C33 C32 120.8(3) . . ?
C28 C33 H33A 119.6 . . ?
C32 C33 H33A 119.6 . . ?
C35 C34 C39 119.7(2) . . ?
C35 C34 N3 120.5(2) . . ?
C39 C34 N3 119.8(2) . . ?
C34 C35 C36 120.8(2) . . ?
C34 C35 H35A 119.6 . . ?
C36 C35 H35A 119.6 . . ?
C37 C36 C35 119.9(2) . . ?
C37 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C36 C37 C38 119.0(2) . . ?
C36 C37 C40 120.1(2) . . ?
C38 C37 C40 120.9(2) . . ?
C39 C38 C37 121.1(2) . . ?
C39 C38 H38A 119.4 . . ?
C37 C38 H38A 119.4 . . ?
C38 C39 C34 119.4(2) . . ?
C38 C39 H39A 120.3 . . ?
C34 C39 H39A 120.3 . . ?
N5 C40 N4 123.3(2) . . ?
N5 C40 C37 120.4(2) . . ?
N4 C40 C37 116.3(2) . . ?
O1 C41 N4 119.9(2) . . ?
O1 C41 C42 121.5(3) . . ?
N4 C41 C42 118.5(2) . . ?
C47 C42 C43 119.9(2) . . ?
C47 C42 C41 117.9(2) . . ?
C43 C42 C41 122.1(2) . . ?
C44 C43 C42 119.3(3) . . ?
C44 C43 H43A 120.4 . . ?
C42 C43 H43A 120.4 . . ?
C43 C44 C45 120.7(3) . . ?
C43 C44 H44A 119.6 . . ?
C45 C44 H44A 119.6 . . ?
C46 C45 C44 120.0(3) . . ?
C46 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C45 C46 C47 119.8(3) . . ?
C45 C46 H46A 120.1 . . ?
C47 C46 H46A 120.1 . . ?
C46 C47 C42 120.2(3) . . ?
C46 C47 H47A 119.9 . . ?
C42 C47 H47A 119.9 . . ?
O2 C48 N5 120.1(2) . . ?
O2 C48 C49 122.4(2) . . ?
N5 C48 C49 117.3(3) . . ?
C54 C49 C50 119.8(3) . . ?
C54 C49 C48 121.5(3) . . ?
C50 C49 C48 118.6(3) . . ?
C51 C50 C49 120.7(3) . . ?
C51 C50 H50A 119.6 . . ?
C49 C50 H50A 119.6 . . ?
C52 C51 C50 118.8(4) . . ?
C52 C51 H51A 120.6 . . ?
C50 C51 H51A 120.6 . . ?
C51 C52 C53 121.1(3) . . ?
C51 C52 H52A 119.5 . . ?
C53 C52 H52A 119.5 . . ?
C54 C53 C52 119.7(4) . . ?
C54 C53 H53A 120.1 . . ?
C52 C53 H53A 120.1 . . ?
C53 C54 C49 119.8(3) . . ?
C53 C54 H54A 120.1 . . ?
C49 C54 H54A 120.1 . . ?
C56 C55 C60 121.0(2) . . ?
C56 C55 N4 118.9(2) . . ?
C60 C55 N4 120.1(2) . . ?
C55 C56 C57 118.6(3) . . ?
C55 C56 H56A 120.7 . . ?
C57 C56 H56A 120.7 . . ?
C58 C57 C56 121.6(3) . . ?
C58 C57 H57A 119.2 . . ?
C56 C57 H57A 119.2 . . ?
C57 C58 C59 118.9(3) . . ?
C57 C58 H58A 120.5 . . ?
C59 C58 H58A 120.5 . . ?
C58 C59 C60 121.4(3) . . ?
C58 C59 H59A 119.3 . . ?
C60 C59 H59A 119.3 . . ?
C55 C60 C59 118.5(3) . . ?
C55 C60 H60A 120.8 . . ?
C59 C60 H60A 120.8 . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.038
