# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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 
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data_t
_audit_block_doi                 10.5517/ccdc.csd.cc2kr3ct
_database_code_depnum_ccdc_archive 'CCDC 2375696'
loop_
_audit_author_name
_audit_author_address
'Yanping Yang'
;Shanghai University of Engineering Science
China
;
_audit_update_record             
;
2025-04-01 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;
_audit_creation_date             2025-03-28
_audit_creation_method           
;
Olex2 1.5-ac6-018
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6920)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        TCNA
_chemical_formula_moiety         'C84 H54 N8,8(C5H5N)'
_chemical_formula_sum            'C84 H54 N8'
_chemical_formula_weight         1175.35
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8437(4)
_cell_length_b                   25.2054(9)
_cell_length_c                   37.5571(14)
_cell_angle_alpha                73.902(2)
_cell_angle_beta                 83.492(2)
_cell_angle_gamma                77.695(2)
_cell_volume                     9619.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.48
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5897
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1170 before and 0.0687 after correction.
The Ratio of minimum to maximum transmission is 0.7830.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.812
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_av_unetI/netI     0.1307
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            91481
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        66.651
_diffrn_reflns_theta_max         66.651
_diffrn_reflns_theta_min         2.453
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14695
_reflns_number_total             33070
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX 4'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-ac6-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1657
_refine_ls_number_reflns         33070
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.0776
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1235P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2158
_refine_ls_wR_factor_ref         0.2589
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15),
 C17(H17), C18(H18), C20(H20), C2(H2), C21(H21), C22(H22), C24(H24), C25(H25),
 C27(H27), C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C37(H37),
  C38(H38), C39(H39), C42(H42), C45(H45), C46(H46), C47(H47), C48(H48),
 C50(H50), C52(H52), C53(H53), C55(H55), C56(H56), C58(H58), C59(H59), C61(H61),
  C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C70(H70), C73(H73),
 C74(H74), C75(H75), C77(H77), C78(H78), C80(H80), C81(H81), C83(H83), C84(H84),
  C86(H86), C87(H87), C88(H88), C91(H91), C94(H94), C95(H95), C96(H96),
 C97(H97), C99(H99), C101(H101), C102(H102), C104(H104), C105(H105), C106(H106),
  C108(H108), C109(H109), C111(H111), C112(H112), C114(H114), C115(H115),
 C117(H117), C118(H118), C119(H119), C122(H122), C123(H123), C124(H124),
 C127(H127), C130(H130), C131(H131), C132(H132), C133(H133), C136(H136),
 C138(H138), C139(H139), C141(H141), C142(H142), C144(H144), C145(H145),
 C147(H147), C148(H148), C149(H149), C151(H151), C152(H152), C153(H153),
 C156(H156), C159(H159), C160(H160), C161(H161), C162(H162), C164(H164),
 C166(H166), C167(H167), C169(H169), C170(H170)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 1.1103(3) 0.45000(13) 0.15834(10) 0.0649(9) Uani 1 1 d . . . . .
C1 C 1.1580(4) 0.39204(16) 0.16678(10) 0.0569(10) Uani 1 1 d . . . . .
N3 N 0.9849(3) 0.71929(12) 0.09040(8) 0.0547(8) Uani 1 1 d . . . . .
C3 C 1.3195(5) 0.30908(18) 0.18707(12) 0.0700(12) Uani 1 1 d . . . . .
H3 H 1.404040 0.293360 0.193713 0.084 Uiso 1 1 calc R U . . .
N4 N 0.4772(3) 0.69157(13) 0.07641(8) 0.0573(8) Uani 1 1 d . . . . .
C4 C 1.2377(5) 0.27434(18) 0.18789(11) 0.0648(11) Uani 1 1 d . . . . .
H4 H 1.266431 0.234750 0.194647 0.078 Uiso 1 1 calc R U . . .
N7 N 1.0140(3) 0.82551(13) -0.08643(9) 0.0575(8) Uani 1 1 d . . . . .
C7 C 0.9459(4) 0.37918(17) 0.15840(11) 0.0618(11) Uani 1 1 d . . . . .
H7 H 0.918500 0.418853 0.151601 0.074 Uiso 1 1 calc R U . . .
N8 N 0.5974(3) 0.79982(13) -0.09798(9) 0.0549(8) Uani 1 1 d . . . . .
C8 C 0.8601(4) 0.34501(15) 0.15912(10) 0.0559(10) Uani 1 1 d . . . . .
N9 N 0.3783(3) 1.02398(12) 0.34362(9) 0.0545(8) Uani 1 1 d . . . . .
C9 C 0.8973(5) 0.28491(16) 0.17095(11) 0.0608(11) Uani 1 1 d . . . . .
N10 N -0.0375(3) 0.99736(13) 0.33127(9) 0.0586(8) Uani 1 1 d . . . . .
C10 C 1.0226(5) 0.26312(17) 0.17942(11) 0.0660(12) Uani 1 1 d . . . . .
H10 H 1.049755 0.223428 0.185947 0.079 Uiso 1 1 calc R U . . .
N11 N 0.3788(3) 0.73790(14) 0.62950(9) 0.0599(9) Uani 1 1 d . . . . .
C11 C 0.8074(5) 0.25089(19) 0.17195(12) 0.0724(13) Uani 1 1 d . . . . .
H11 H 0.832155 0.211090 0.178854 0.087 Uiso 1 1 calc R U . . .
N12 N -0.0360(4) 0.70714(15) 0.61594(9) 0.0676(9) Uani 1 1 d . . . . .
C12 C 0.6871(5) 0.27460(18) 0.16319(12) 0.0719(12) Uani 1 1 d . . . . .
H12 H 0.627415 0.251235 0.164832 0.086 Uiso 1 1 calc R U . . .
N13 N 0.5642(3) 0.78188(13) 0.45636(8) 0.0604(9) Uani 1 1 d . . . . .
C13 C 0.6486(5) 0.33373(18) 0.15160(11) 0.0666(11) Uani 1 1 d . . . . .
H13 H 0.563887 0.349529 0.145141 0.080 Uiso 1 1 calc R U . . .
N14 N 0.0612(4) 0.74679(15) 0.43906(10) 0.0729(10) Uani 1 1 d . . . . .
C14 C 0.7317(4) 0.36837(17) 0.14957(11) 0.0615(11) Uani 1 1 d . . . . .
N15 N 0.3784(4) 0.54113(19) 0.37618(15) 0.1027(16) Uani 1 1 d . . . . .
C15 C 1.1690(4) 0.48348(17) 0.13471(12) 0.0652(11) Uani 1 1 d . . . . .
H15 H 1.246418 0.468589 0.123324 0.078 Uiso 1 1 calc R U . . .
N16 N 0.7911(4) 0.57431(19) 0.38344(13) 0.0960(14) Uani 1 1 d . . . . .
C16 C 1.1228(4) 0.54415(16) 0.12411(12) 0.0595(10) Uani 1 1 d . . . . .
C17 C 1.1858(4) 0.57824(16) 0.09613(13) 0.0671(11) Uani 1 1 d . . . . .
H17 H 1.260808 0.561996 0.084321 0.080 Uiso 1 1 calc R U . . .
C18 C 1.1418(4) 0.63601(17) 0.08485(12) 0.0656(11) Uani 1 1 d . . . . .
H18 H 1.186584 0.658947 0.065560 0.079 Uiso 1 1 calc R U . . .
C19 C 1.0313(4) 0.66011(15) 0.10206(11) 0.0564(10) Uani 1 1 d . . . . .
C20 C 0.9678(4) 0.62578(17) 0.12996(12) 0.0645(11) Uani 1 1 d . . . . .
H20 H 0.891976 0.641855 0.141484 0.077 Uiso 1 1 calc R U . . .
N2 N 0.6961(3) 0.42805(14) 0.14087(10) 0.0646(9) Uani 1 1 d . . . . .
C2 C 1.2800(4) 0.36792(17) 0.17651(11) 0.0649(11) Uani 1 1 d . . . . .
H2 H 1.338377 0.391364 0.176082 0.078 Uiso 1 1 calc R U . . .
C21 C 1.0122(4) 0.56885(17) 0.14134(12) 0.0676(12) Uani 1 1 d . . . . .
H21 H 0.968078 0.546105 0.160933 0.081 Uiso 1 1 calc R U . . .
C22 C 0.6323(4) 0.45443(17) 0.11247(12) 0.0653(11) Uani 1 1 d . . . . .
H22 H 0.610325 0.434033 0.097091 0.078 Uiso 1 1 calc R U . . .
C23 C 0.5926(4) 0.51584(17) 0.10338(11) 0.0622(11) Uani 1 1 d . . . . .
C24 C 0.6177(5) 0.54717(18) 0.12581(12) 0.0770(14) Uani 1 1 d . . . . .
H24 H 0.659803 0.528307 0.147989 0.092 Uiso 1 1 calc R U . . .
C25 C 0.5834(5) 0.60469(17) 0.11684(12) 0.0708(13) Uani 1 1 d . . . . .
H25 H 0.604259 0.625400 0.132184 0.085 Uiso 1 1 calc R U . . .
C26 C 0.5177(4) 0.63248(16) 0.08505(11) 0.0583(10) Uani 1 1 d . . . . .
C27 C 0.4918(4) 0.60166(17) 0.06216(11) 0.0609(10) Uani 1 1 d . . . . .
H27 H 0.447560 0.620263 0.040326 0.073 Uiso 1 1 calc R U . . .
C28 C 0.5306(4) 0.54414(17) 0.07132(11) 0.0631(11) Uani 1 1 d . . . . .
H28 H 0.514495 0.523432 0.055284 0.076 Uiso 1 1 calc R U . . .
C29 C 1.0019(4) 0.74920(15) 0.05300(10) 0.0543(10) Uani 1 1 d . . . . .
C30 C 0.9748(4) 0.72775(16) 0.02476(10) 0.0587(10) Uani 1 1 d . . . . .
H30 H 0.945366 0.693246 0.030703 0.070 Uiso 1 1 calc R U . . .
C31 C 0.9911(4) 0.75697(16) -0.01146(11) 0.0592(10) Uani 1 1 d . . . . .
H31 H 0.973923 0.741992 -0.030563 0.071 Uiso 1 1 calc R U . . .
C32 C 1.0324(4) 0.80850(16) -0.02117(11) 0.0556(10) Uani 1 1 d . . . . .
C33 C 1.0563(4) 0.82953(16) 0.00711(11) 0.0569(10) Uani 1 1 d . . . . .
H33 H 1.081656 0.864954 0.001172 0.068 Uiso 1 1 calc R U . . .
C34 C 1.0438(4) 0.79929(16) 0.04470(11) 0.0598(10) Uani 1 1 d . . . . .
H34 H 1.063934 0.813314 0.063899 0.072 Uiso 1 1 calc R U . . .
C35 C 1.0434(4) 0.84141(16) -0.05950(11) 0.0552(10) Uani 1 1 d . . . . .
H35 H 1.073348 0.875715 -0.064692 0.066 Uiso 1 1 calc R U . . .
C36 C 1.0236(4) 0.85854(15) -0.12303(11) 0.0543(10) Uani 1 1 d . . . . .
C37 C 1.1286(4) 0.88073(17) -0.13848(11) 0.0612(10) Uani 1 1 d . . . . .
H37 H 1.197569 0.876098 -0.123707 0.073 Uiso 1 1 calc R U . . .
C38 C 1.1339(4) 0.91060(17) -0.17654(12) 0.0647(11) Uani 1 1 d . . . . .
H38 H 1.206883 0.925888 -0.186855 0.078 Uiso 1 1 calc R U . . .
C39 C 1.0386(4) 0.91777(17) -0.19832(12) 0.0629(11) Uani 1 1 d . . . . .
H39 H 1.045230 0.937512 -0.223771 0.075 Uiso 1 1 calc R U . . .
C40 C 0.9255(4) 0.89555(15) -0.18316(11) 0.0536(9) Uani 1 1 d . . . . .
C41 C 0.9190(4) 0.86536(15) -0.14510(10) 0.0525(9) Uani 1 1 d . . . . .
C42 C 0.8112(4) 0.84413(16) -0.12993(11) 0.0538(9) Uani 1 1 d . . . . .
H42 H 0.806356 0.824719 -0.104372 0.065 Uiso 1 1 calc R U . . .
C43 C 0.7106(4) 0.85076(14) -0.15145(10) 0.0494(9) Uani 1 1 d . . . . .
C44 C 0.7148(4) 0.88068(14) -0.19001(10) 0.0512(9) Uani 1 1 d . . . . .
C45 C 0.8251(4) 0.90228(16) -0.20474(11) 0.0586(10) Uani 1 1 d . . . . .
H45 H 0.830548 0.922031 -0.230217 0.070 Uiso 1 1 calc R U . . .
C46 C 0.6108(4) 0.88658(16) -0.21145(11) 0.0593(10) Uani 1 1 d . . . . .
H46 H 0.614686 0.904975 -0.237199 0.071 Uiso 1 1 calc R U . . .
C47 C 0.5055(5) 0.86614(18) -0.19548(11) 0.0668(12) Uani 1 1 d . . . . .
H47 H 0.435825 0.870881 -0.210034 0.080 Uiso 1 1 calc R U . . .
C48 C 0.4995(4) 0.83817(16) -0.15769(11) 0.0605(10) Uani 1 1 d . . . . .
H48 H 0.425344 0.824057 -0.147136 0.073 Uiso 1 1 calc R U . . .
C49 C 0.5963(4) 0.83046(15) -0.13553(10) 0.0515(9) Uani 1 1 d . . . . .
C50 C 0.5067(4) 0.81296(16) -0.07540(11) 0.0572(10) Uani 1 1 d . . . . .
H50 H 0.440366 0.843629 -0.084401 0.069 Uiso 1 1 calc R U . . .
C51 C 0.5011(4) 0.78286(16) -0.03650(10) 0.0531(9) Uani 1 1 d . . . . .
C52 C 0.3974(4) 0.79639(17) -0.01298(11) 0.0600(10) Uani 1 1 d . . . . .
H52 H 0.331155 0.826714 -0.022616 0.072 Uiso 1 1 calc R U . . .
C53 C 0.3878(4) 0.76719(17) 0.02382(11) 0.0606(10) Uani 1 1 d . . . . .
H53 H 0.315217 0.777127 0.039040 0.073 Uiso 1 1 calc R U . . .
C54 C 0.4841(4) 0.72334(15) 0.03861(10) 0.0535(10) Uani 1 1 d . . . . .
C55 C 0.5895(4) 0.70966(17) 0.01598(11) 0.0599(10) Uani 1 1 d . . . . .
H55 H 0.656682 0.680120 0.025996 0.072 Uiso 1 1 calc R U . . .
C56 C 0.5976(4) 0.73866(16) -0.02108(11) 0.0590(10) Uani 1 1 d . . . . .
H56 H 0.669970 0.728375 -0.036289 0.071 Uiso 1 1 calc R U . . .
C57 C 0.9409(4) 0.74964(16) 0.11768(10) 0.0547(10) Uani 1 1 d . . . . .
C58 C 0.8409(4) 0.79557(16) 0.10972(11) 0.0585(10) Uani 1 1 d . . . . .
H58 H 0.799532 0.804620 0.087233 0.070 Uiso 1 1 calc R U . . .
C59 C 0.8028(4) 0.82765(17) 0.13476(10) 0.0604(11) Uani 1 1 d . . . . .
H59 H 0.735063 0.858961 0.129166 0.072 Uiso 1 1 calc R U . . .
C60 C 0.8610(4) 0.81533(16) 0.16800(10) 0.0537(9) Uani 1 1 d . . . . .
C61 C 0.9589(4) 0.76830(17) 0.17580(11) 0.0590(10) Uani 1 1 d . . . . .
H61 H 0.998482 0.758149 0.198667 0.071 Uiso 1 1 calc R U . . .
C62 C 0.9984(4) 0.73640(18) 0.15045(11) 0.0623(11) Uani 1 1 d . . . . .
H62 H 1.066165 0.705046 0.155879 0.075 Uiso 1 1 calc R U . . .
C63 C 0.8196(4) 0.84913(17) 0.19453(10) 0.0542(9) Uani 1 1 d . . . . .
H63 H 0.863030 0.840227 0.216643 0.065 Uiso 1 1 calc R U . . .
C64 C 0.6902(4) 0.92112(15) 0.21551(10) 0.0502(9) Uani 1 1 d . . . . .
C65 C 0.7672(4) 0.94899(16) 0.22626(10) 0.0579(10) Uani 1 1 d . . . . .
H65 H 0.852196 0.946730 0.216348 0.069 Uiso 1 1 calc R U . . .
C66 C 0.7228(4) 0.98146(17) 0.25209(11) 0.0623(11) Uani 1 1 d . . . . .
H66 H 0.778036 1.000389 0.259630 0.075 Uiso 1 1 calc R U . . .
C67 C 0.5992(4) 0.98551(16) 0.26626(11) 0.0598(10) Uani 1 1 d . . . . .
H67 H 0.569945 1.007071 0.283710 0.072 Uiso 1 1 calc R U . . .
C68 C 0.5161(4) 0.95818(15) 0.25521(10) 0.0507(9) Uani 1 1 d . . . . .
C69 C 0.5604(4) 0.92525(15) 0.22904(10) 0.0476(9) Uani 1 1 d . . . . .
C70 C 0.4783(4) 0.89841(16) 0.21779(10) 0.0558(10) Uani 1 1 d . . . . .
H70 H 0.510207 0.875444 0.201310 0.067 Uiso 1 1 calc R U . . .
C71 C 0.3515(4) 0.90382(15) 0.22965(10) 0.0500(9) Uani 1 1 d . . . . .
C72 C 0.2668(4) 0.87843(17) 0.21657(10) 0.0576(10) Uani 1 1 d . . . . .
C73 C 0.1417(4) 0.88530(18) 0.22887(11) 0.0624(11) Uani 1 1 d . . . . .
H73 H 0.084882 0.868484 0.220092 0.075 Uiso 1 1 calc R U . . .
C74 C 0.0978(4) 0.91783(18) 0.25489(11) 0.0631(11) Uani 1 1 d . . . . .
H74 H 0.011564 0.921743 0.263668 0.076 Uiso 1 1 calc R U . . .
C75 C 0.1732(4) 0.94273(16) 0.26720(11) 0.0553(10) Uani 1 1 d . . . . .
H75 H 0.139398 0.964791 0.284104 0.066 Uiso 1 1 calc R U . . .
C76 C 0.3042(4) 0.93728(15) 0.25571(10) 0.0514(9) Uani 1 1 d . . . . .
C77 C 0.3878(4) 0.96268(15) 0.26781(10) 0.0532(9) Uani 1 1 d . . . . .
H77 H 0.356980 0.983969 0.285337 0.064 Uiso 1 1 calc R U . . .
C78 C 0.2910(4) 0.80337(18) 0.18937(11) 0.0619(11) Uani 1 1 d . . . . .
H78 H 0.237997 0.786489 0.209330 0.074 Uiso 1 1 calc R U . . .
C79 C 0.3384(4) 0.77425(17) 0.16036(11) 0.0564(10) Uani 1 1 d . . . . .
C80 C 0.4137(4) 0.79867(17) 0.12994(11) 0.0629(11) Uani 1 1 d . . . . .
H80 H 0.433540 0.834291 0.128161 0.075 Uiso 1 1 calc R U . . .
C81 C 0.4594(4) 0.77152(16) 0.10263(11) 0.0592(10) Uani 1 1 d . . . . .
H81 H 0.510815 0.788371 0.082219 0.071 Uiso 1 1 calc R U . . .
C82 C 0.4304(4) 0.71961(16) 0.10481(10) 0.0535(9) Uani 1 1 d . . . . .
C83 C 0.3565(4) 0.69469(17) 0.13485(11) 0.0599(10) Uani 1 1 d . . . . .
H83 H 0.335428 0.659421 0.136314 0.072 Uiso 1 1 calc R U . . .
C84 C 0.3135(4) 0.72183(18) 0.16288(12) 0.0635(11) Uani 1 1 d . . . . .
H84 H 0.266356 0.703951 0.184023 0.076 Uiso 1 1 calc R U . . .
C85 C 0.3497(4) 1.08123(15) 0.32421(10) 0.0546(10) Uani 1 1 d . . . . .
C86 C 0.4360(5) 1.11585(17) 0.31668(12) 0.0655(11) Uani 1 1 d . . . . .
H86 H 0.518718 1.101779 0.325329 0.079 Uiso 1 1 calc R U . . .
C87 C 0.4030(5) 1.17203(17) 0.29624(12) 0.0704(12) Uani 1 1 d . . . . .
H87 H 0.464945 1.195121 0.291172 0.084 Uiso 1 1 calc R U . . .
C88 C 0.2868(5) 1.19464(18) 0.28347(12) 0.0667(12) Uani 1 1 d . . . . .
H88 H 0.267486 1.233037 0.270007 0.080 Uiso 1 1 calc R U . . .
C89 C 0.1933(4) 1.16027(16) 0.29041(11) 0.0613(11) Uani 1 1 d . . . . .
C90 C 0.2255(4) 1.10201(15) 0.31111(11) 0.0550(10) Uani 1 1 d . . . . .
C91 C 0.1363(4) 1.06816(16) 0.31749(11) 0.0565(10) Uani 1 1 d . . . . .
H91 H 0.158018 1.029854 0.330958 0.068 Uiso 1 1 calc R U . . .
C92 C 0.0160(4) 1.08880(15) 0.30470(10) 0.0569(10) Uani 1 1 d . . . . .
C93 C -0.0190(4) 1.14707(16) 0.28423(11) 0.0600(11) Uani 1 1 d . . . . .
C94 C 0.0718(5) 1.18011(17) 0.27762(11) 0.0661(12) Uani 1 1 d . . . . .
H94 H 0.050546 1.218190 0.263690 0.079 Uiso 1 1 calc R U . . .
C95 C -0.1442(5) 1.16676(18) 0.27216(12) 0.0680(12) Uani 1 1 d . . . . .
H95 H -0.168327 1.204716 0.258309 0.082 Uiso 1 1 calc R U . . .
C96 C -0.2298(5) 1.13240(19) 0.28003(12) 0.0717(12) Uani 1 1 d . . . . .
H96 H -0.313132 1.146788 0.271880 0.086 Uiso 1 1 calc R U . . .
C97 C -0.1973(5) 1.07589(18) 0.30004(11) 0.0663(12) Uani 1 1 d . . . . .
H97 H -0.258626 1.052498 0.305048 0.080 Uiso 1 1 calc R U . . .
C98 C -0.0785(4) 1.05406(16) 0.31242(11) 0.0550(10) Uani 1 1 d . . . . .
C99 C 0.4321(4) 1.00947(16) 0.37395(12) 0.0620(11) Uani 1 1 d . . . . .
H99 H 0.451056 1.037809 0.383490 0.074 Uiso 1 1 calc R U . . .
C100 C 0.4661(4) 0.95046(16) 0.39492(11) 0.0579(10) Uani 1 1 d . . . . .
C101 C 0.5151(4) 0.93760(17) 0.42926(11) 0.0609(11) Uani 1 1 d . . . . .
H101 H 0.526828 0.967112 0.438937 0.073 Uiso 1 1 calc R U . . .
C102 C 0.5479(4) 0.88157(17) 0.45015(11) 0.0590(10) Uani 1 1 d . . . . .
H102 H 0.582365 0.873043 0.473687 0.071 Uiso 1 1 calc R U . . .
C103 C 0.5293(4) 0.83884(16) 0.43588(10) 0.0560(10) Uani 1 1 d . . . . .
C104 C 0.4760(4) 0.85178(16) 0.40203(11) 0.0604(11) Uani 1 1 d . . . . .
H104 H 0.459346 0.822485 0.393003 0.072 Uiso 1 1 calc R U . . .
C105 C 0.4469(4) 0.90687(16) 0.38124(11) 0.0609(11) Uani 1 1 d . . . . .
H105 H 0.413627 0.915149 0.357552 0.073 Uiso 1 1 calc R U . . .
C106 C -0.1024(4) 0.97317(17) 0.35899(12) 0.0604(10) Uani 1 1 d . . . . .
H106 H -0.180409 0.993489 0.366627 0.072 Uiso 1 1 calc R U . . .
C107 C -0.0596(4) 0.91506(16) 0.37926(11) 0.0582(10) Uani 1 1 d . . . . .
C108 C 0.0575(4) 0.88365(17) 0.37036(12) 0.0635(11) Uani 1 1 d . . . . .
H108 H 0.109964 0.900509 0.350229 0.076 Uiso 1 1 calc R U . . .
C109 C 0.0977(4) 0.82919(17) 0.39012(11) 0.0650(11) Uani 1 1 d . . . . .
H109 H 0.177500 0.808813 0.383707 0.078 Uiso 1 1 calc R U . . .
C110 C 0.0219(4) 0.80367(17) 0.41957(11) 0.0631(11) Uani 1 1 d . . . . .
C111 C -0.0942(4) 0.83418(18) 0.42908(12) 0.0653(11) Uani 1 1 d . . . . .
H111 H -0.146388 0.817051 0.449169 0.078 Uiso 1 1 calc R U . . .
C112 C -0.1329(4) 0.88824(17) 0.40973(12) 0.0645(11) Uani 1 1 d . . . . .
H112 H -0.211556 0.908663 0.416891 0.077 Uiso 1 1 calc R U . . .
C113 C 0.6278(4) 0.74089(16) 0.43790(10) 0.0590(10) Uani 1 1 d . . . . .
C114 C 0.7098(4) 0.75586(18) 0.40674(11) 0.0656(11) Uani 1 1 d . . . . .
H114 H 0.725670 0.793124 0.398723 0.079 Uiso 1 1 calc R U . . .
C115 C 0.7675(4) 0.71684(18) 0.38771(12) 0.0682(12) Uani 1 1 d . . . . .
H115 H 0.819969 0.728118 0.366036 0.082 Uiso 1 1 calc R U . . .
C116 C 0.7510(5) 0.6618(2) 0.39939(13) 0.0710(12) Uani 1 1 d . . . . .
C117 C 0.6712(5) 0.64673(17) 0.43125(13) 0.0728(13) Uani 1 1 d . . . . .
H117 H 0.658017 0.609080 0.439763 0.087 Uiso 1 1 calc R U . . .
C118 C 0.6122(4) 0.68521(16) 0.45028(12) 0.0650(11) Uani 1 1 d . . . . .
H118 H 0.560260 0.673804 0.472058 0.078 Uiso 1 1 calc R U . . .
C119 C 0.8086(5) 0.6232(2) 0.37656(15) 0.0831(15) Uani 1 1 d . . . . .
H119 H 0.861948 0.636412 0.355503 0.100 Uiso 1 1 calc R U . . .
C121 C 0.8464(6) 0.5407(2) 0.35868(18) 0.107(2) Uani 1 1 d . . . . .
C122 C 0.9737(6) 0.5327(3) 0.3480(3) 0.171(4) Uani 1 1 d . . . . .
H122 H 1.028702 0.550206 0.356957 0.205 Uiso 1 1 calc R U . . .
C123 C 1.0223(7) 0.4975(4) 0.3233(3) 0.200(5) Uani 1 1 d . . . . .
H123 H 1.109019 0.493382 0.314993 0.240 Uiso 1 1 calc R U . . .
C124 C 0.9462(6) 0.4704(3) 0.3118(2) 0.146(3) Uani 1 1 d . . . . .
H124 H 0.980653 0.446770 0.295846 0.175 Uiso 1 1 calc R U . . .
C125 C 0.8180(6) 0.4764(2) 0.32285(19) 0.109(2) Uani 1 1 d . . . . .
C126 C 0.7671(5) 0.5130(2) 0.34672(18) 0.0976(18) Uani 1 1 d . . . . .
C127 C 0.6379(6) 0.5208(2) 0.35611(18) 0.1000(18) Uani 1 1 d . . . . .
H127 H 0.603464 0.545372 0.371367 0.120 Uiso 1 1 calc R U . . .
C128 C 0.5577(6) 0.4943(2) 0.34426(18) 0.103(2) Uani 1 1 d . . . . .
C129 C 0.6068(6) 0.4572(2) 0.3210(2) 0.116(2) Uani 1 1 d . . . . .
C130 C 0.7376(6) 0.4484(2) 0.3115(2) 0.120(2) Uani 1 1 d . . . . .
H130 H 0.772091 0.422713 0.296975 0.144 Uiso 1 1 calc R U . . .
C131 C 0.5265(7) 0.4299(2) 0.3092(2) 0.126(3) Uani 1 1 d . . . . .
H131 H 0.558758 0.406377 0.293030 0.151 Uiso 1 1 calc R U . . .
C132 C 0.4010(7) 0.4369(3) 0.3208(3) 0.163(4) Uani 1 1 d . . . . .
H132 H 0.347249 0.417102 0.313402 0.195 Uiso 1 1 calc R U . . .
C133 C 0.3505(6) 0.4738(2) 0.3440(2) 0.127(3) Uani 1 1 d . . . . .
H133 H 0.264477 0.477077 0.352951 0.152 Uiso 1 1 calc R U . . .
C134 C 0.4263(6) 0.5043(2) 0.3532(2) 0.108(2) Uani 1 1 d . . . . .
C136 C 0.2905(5) 0.5817(2) 0.36320(17) 0.0880(16) Uani 1 1 d . . . . .
H136 H 0.261631 0.585311 0.339534 0.106 Uiso 1 1 calc R U . . .
C137 C 0.2322(4) 0.62329(19) 0.38388(15) 0.0727(12) Uani 1 1 d . . . . .
C138 C 0.1416(5) 0.66844(19) 0.36751(14) 0.0743(13) Uani 1 1 d . . . . .
H138 H 0.117403 0.671288 0.343421 0.089 Uiso 1 1 calc R U . . .
C139 C 0.0853(5) 0.70956(18) 0.38522(13) 0.0720(12) Uani 1 1 d . . . . .
H139 H 0.022693 0.739989 0.373437 0.086 Uiso 1 1 calc R U . . .
C140 C 0.1203(5) 0.70621(18) 0.42012(12) 0.0666(11) Uani 1 1 d . . . . .
C141 C 0.2154(5) 0.6615(2) 0.43660(14) 0.0816(14) Uani 1 1 d . . . . .
H141 H 0.242314 0.659239 0.460266 0.098 Uiso 1 1 calc R U . . .
C142 C 0.2692(5) 0.6211(2) 0.41841(15) 0.0833(14) Uani 1 1 d . . . . .
H142 H 0.333096 0.590932 0.429785 0.100 Uiso 1 1 calc R U . . .
C143 C 0.0327(4) 0.72921(18) 0.47833(11) 0.0667(11) Uani 1 1 d . . . . .
C144 C -0.0122(4) 0.68045(18) 0.49334(12) 0.0693(12) Uani 1 1 d . . . . .
H144 H -0.025555 0.658230 0.477932 0.083 Uiso 1 1 calc R U . . .
C145 C -0.0381(4) 0.66393(19) 0.53155(12) 0.0699(12) Uani 1 1 d . . . . .
H145 H -0.067431 0.629674 0.542121 0.084 Uiso 1 1 calc R U . . .
C146 C -0.0224(4) 0.69561(19) 0.55417(12) 0.0698(12) Uani 1 1 d . . . . .
C147 C 0.0210(5) 0.7464(2) 0.53818(12) 0.0762(13) Uani 1 1 d . . . . .
H147 H 0.030440 0.769736 0.553304 0.091 Uiso 1 1 calc R U . . .
C148 C 0.0494(5) 0.76184(19) 0.50090(12) 0.0768(13) Uani 1 1 d . . . . .
H148 H 0.081209 0.795480 0.490266 0.092 Uiso 1 1 calc R U . . .
C149 C -0.0479(4) 0.67694(19) 0.59495(11) 0.0658(11) Uani 1 1 d . . . . .
H149 H -0.073495 0.641840 0.605531 0.079 Uiso 1 1 calc R U . . .
C150 C -0.0587(4) 0.68739(17) 0.65457(11) 0.0577(10) Uani 1 1 d . . . . .
C151 C -0.1686(4) 0.67159(17) 0.67007(12) 0.0665(11) Uani 1 1 d . . . . .
H151 H -0.233435 0.672827 0.654672 0.080 Uiso 1 1 calc R U . . .
C152 C -0.1872(4) 0.65317(17) 0.70925(12) 0.0663(11) Uani 1 1 d . . . . .
H152 H -0.263800 0.641294 0.719800 0.080 Uiso 1 1 calc R U . . .
C153 C -0.0974(4) 0.65228(16) 0.73182(12) 0.0583(10) Uani 1 1 d . . . . .
H153 H -0.111830 0.640230 0.757989 0.070 Uiso 1 1 calc R U . . .
C154 C 0.0175(4) 0.66916(15) 0.71665(10) 0.0543(10) Uani 1 1 d . . . . .
C155 C 0.0374(4) 0.68852(15) 0.67757(10) 0.0539(10) Uani 1 1 d . . . . .
C156 C 0.1520(4) 0.70502(16) 0.66208(11) 0.0566(10) Uani 1 1 d . . . . .
H156 H 0.164922 0.717263 0.635876 0.068 Uiso 1 1 calc R U . . .
C157 C 0.2456(4) 0.70370(16) 0.68435(10) 0.0539(10) Uani 1 1 d . . . . .
C158 C 0.2284(4) 0.68445(15) 0.72355(10) 0.0523(9) Uani 1 1 d . . . . .
C159 C 0.1142(4) 0.66797(16) 0.73899(11) 0.0577(10) Uani 1 1 d . . . . .
H159 H 0.101775 0.655683 0.765216 0.069 Uiso 1 1 calc R U . . .
C160 C 0.3279(4) 0.68291(16) 0.74584(11) 0.0588(10) Uani 1 1 d . . . . .
H160 H 0.316405 0.671040 0.772108 0.071 Uiso 1 1 calc R U . . .
C161 C 0.4379(4) 0.69799(18) 0.73034(12) 0.0640(11) Uani 1 1 d . . . . .
H161 H 0.503415 0.695915 0.745729 0.077 Uiso 1 1 calc R U . . .
C162 C 0.4562(4) 0.71691(17) 0.69126(11) 0.0634(11) Uani 1 1 d . . . . .
H162 H 0.533168 0.728520 0.680770 0.076 Uiso 1 1 calc R U . . .
C163 C 0.3664(4) 0.71870(16) 0.66877(10) 0.0577(10) Uani 1 1 d . . . . .
C164 C 0.4804(5) 0.71979(19) 0.61270(11) 0.0650(11) Uani 1 1 d . . . . .
H164 H 0.545288 0.693700 0.626826 0.078 Uiso 1 1 calc R U . . .
C165 C 0.5012(4) 0.73769(17) 0.57230(11) 0.0591(10) Uani 1 1 d . . . . .
C166 C 0.4098(4) 0.77364(17) 0.54980(11) 0.0640(11) Uani 1 1 d . . . . .
H166 H 0.331898 0.788865 0.560801 0.077 Uiso 1 1 calc R U . . .
C167 C 0.4290(4) 0.78795(18) 0.51179(11) 0.0643(11) Uani 1 1 d . . . . .
H167 H 0.363577 0.811743 0.496763 0.077 Uiso 1 1 calc R U . . .
C168 C 0.5440(4) 0.76758(16) 0.49541(10) 0.0558(10) Uani 1 1 d . . . . .
C169 C 0.6376(4) 0.73259(19) 0.51763(11) 0.0684(12) Uani 1 1 d . . . . .
H169 H 0.716621 0.718658 0.506579 0.082 Uiso 1 1 calc R U . . .
C170 C 0.6173(4) 0.7177(2) 0.55573(11) 0.0702(12) Uani 1 1 d . . . . .
H170 H 0.682515 0.693750 0.570757 0.084 Uiso 1 1 calc R U . . .
N5 N 0.7279(3) 0.88970(14) 0.18881(8) 0.0552(8) Uani 1 1 d . . . . .
C5 C 1.1108(4) 0.29656(16) 0.17883(11) 0.0575(10) Uani 1 1 d . . . . .
N6 N 0.3174(3) 0.84981(15) 0.18900(9) 0.0610(9) Uani 1 1 d . . . . .
C6 C 1.0717(4) 0.35686(15) 0.16741(10) 0.0555(10) 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 C1 1.400(5) . ?
N1 C15 1.261(5) . ?
C1 C2 1.377(6) . ?
C1 C6 1.414(6) . ?
N3 C19 1.427(5) . ?
N3 C29 1.410(4) . ?
N3 C57 1.425(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.365(6) . ?
C3 C2 1.408(6) . ?
N4 C26 1.415(5) . ?
N4 C54 1.426(5) . ?
N4 C82 1.427(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.412(6) . ?
N7 C35 1.280(5) . ?
N7 C36 1.401(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(6) . ?
C7 C6 1.401(6) . ?
N8 C49 1.407(5) . ?
N8 C50 1.275(5) . ?
C8 C9 1.436(5) . ?
C8 C14 1.435(6) . ?
N9 C85 1.410(5) . ?
N9 C99 1.265(5) . ?
C9 C10 1.390(6) . ?
C9 C11 1.420(6) . ?
N10 C98 1.407(5) . ?
N10 C106 1.271(5) . ?
C10 H10 0.9500 . ?
C10 C5 1.398(6) . ?
N11 C163 1.419(5) . ?
N11 C164 1.268(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.351(6) . ?
N12 C149 1.271(5) . ?
N12 C150 1.409(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.415(6) . ?
N13 C103 1.421(5) . ?
N13 C113 1.417(5) . ?
N13 C168 1.413(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.365(6) . ?
N14 C110 1.415(5) . ?
N14 C140 1.409(5) . ?
N14 C143 1.435(5) . ?
C14 N2 1.424(5) . ?
N15 C134 1.419(6) . ?
N15 C136 1.267(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.459(5) . ?
N16 C119 1.240(6) . ?
N16 C121 1.426(6) . ?
C16 C17 1.377(5) . ?
C16 C21 1.405(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.398(6) . ?
C19 C20 1.382(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.373(5) . ?
N2 C22 1.279(5) . ?
C2 H2 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.468(5) . ?
C23 C24 1.386(6) . ?
C23 C28 1.383(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.372(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(5) . ?
C26 C27 1.393(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.400(5) . ?
C29 C34 1.375(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.367(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.403(5) . ?
C32 C33 1.382(5) . ?
C32 C35 1.454(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.413(5) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.373(5) . ?
C36 C41 1.433(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.420(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.342(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.448(6) . ?
C40 C41 1.423(5) . ?
C40 C45 1.384(5) . ?
C41 C42 1.387(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(5) . ?
C43 C44 1.436(5) . ?
C43 C49 1.445(5) . ?
C44 C45 1.412(5) . ?
C44 C46 1.418(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.362(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.400(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.361(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.449(5) . ?
C51 C52 1.393(5) . ?
C51 C56 1.398(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.378(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.385(5) . ?
C54 C55 1.386(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.384(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.397(5) . ?
C57 C62 1.368(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.378(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.390(5) . ?
C60 C61 1.399(5) . ?
C60 C63 1.458(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.387(5) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C63 N5 1.254(5) . ?
C64 C65 1.356(5) . ?
C64 C69 1.433(5) . ?
C64 N5 1.418(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.418(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.378(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.403(5) . ?
C68 C69 1.436(5) . ?
C68 C77 1.409(5) . ?
C69 C70 1.390(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.386(5) . ?
C71 C72 1.422(5) . ?
C71 C76 1.446(5) . ?
C72 C73 1.374(6) . ?
C72 N6 1.418(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.423(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.319(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.427(5) . ?
C76 C77 1.393(5) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C78 C79 1.465(5) . ?
C78 N6 1.259(5) . ?
C79 C80 1.402(5) . ?
C79 C84 1.380(5) . ?
C80 H80 0.9500 . ?
C80 C81 1.377(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.388(5) . ?
C82 C83 1.388(5) . ?
C83 H83 0.9500 . ?
C83 C84 1.395(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.367(5) . ?
C85 C90 1.427(6) . ?
C86 H86 0.9500 . ?
C86 C87 1.402(6) . ?
C87 H87 0.9500 . ?
C87 C88 1.350(6) . ?
C88 H88 0.9500 . ?
C88 C89 1.427(6) . ?
C89 C90 1.446(5) . ?
C89 C94 1.395(6) . ?
C90 C91 1.380(5) . ?
C91 H91 0.9500 . ?
C91 C92 1.385(5) . ?
C92 C93 1.447(5) . ?
C92 C98 1.440(6) . ?
C93 C94 1.380(6) . ?
C93 C95 1.422(6) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C95 C96 1.356(6) . ?
C96 H96 0.9500 . ?
C96 C97 1.404(6) . ?
C97 H97 0.9500 . ?
C97 C98 1.368(6) . ?
C99 H99 0.9500 . ?
C99 C100 1.467(5) . ?
C100 C101 1.378(5) . ?
C100 C105 1.397(5) . ?
C101 H101 0.9500 . ?
C101 C102 1.404(5) . ?
C102 H102 0.9500 . ?
C102 C103 1.387(5) . ?
C103 C104 1.383(5) . ?
C104 H104 0.9500 . ?
C104 C105 1.380(5) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C106 C107 1.453(5) . ?
C107 C108 1.405(5) . ?
C107 C112 1.412(5) . ?
C108 H108 0.9500 . ?
C108 C109 1.371(5) . ?
C109 H109 0.9500 . ?
C109 C110 1.392(6) . ?
C110 C111 1.393(6) . ?
C111 H111 0.9500 . ?
C111 C112 1.355(6) . ?
C112 H112 0.9500 . ?
C113 C114 1.402(6) . ?
C113 C118 1.391(6) . ?
C114 H114 0.9500 . ?
C114 C115 1.377(5) . ?
C115 H115 0.9500 . ?
C115 C116 1.379(6) . ?
C116 C117 1.406(6) . ?
C116 C119 1.467(6) . ?
C117 H117 0.9500 . ?
C117 C118 1.370(6) . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?
C121 C122 1.381(8) . ?
C121 C126 1.396(7) . ?
C122 H122 0.9500 . ?
C122 C123 1.440(8) . ?
C123 H123 0.9500 . ?
C123 C124 1.350(9) . ?
C124 H124 0.9500 . ?
C124 C125 1.394(8) . ?
C125 C126 1.446(7) . ?
C125 C130 1.397(7) . ?
C126 C127 1.391(7) . ?
C127 H127 0.9500 . ?
C127 C128 1.379(7) . ?
C128 C129 1.432(7) . ?
C128 C134 1.412(8) . ?
C129 C130 1.409(8) . ?
C129 C131 1.395(8) . ?
C130 H130 0.9500 . ?
C131 H131 0.9500 . ?
C131 C132 1.370(9) . ?
C132 H132 0.9500 . ?
C132 C133 1.431(8) . ?
C133 H133 0.9500 . ?
C133 C134 1.367(7) . ?
C136 H136 0.9500 . ?
C136 C137 1.470(6) . ?
C137 C138 1.382(6) . ?
C137 C142 1.383(7) . ?
C138 H138 0.9500 . ?
C138 C139 1.382(6) . ?
C139 H139 0.9500 . ?
C139 C140 1.381(6) . ?
C140 C141 1.407(6) . ?
C141 H141 0.9500 . ?
C141 C142 1.374(6) . ?
C142 H142 0.9500 . ?
C143 C144 1.369(6) . ?
C143 C148 1.383(6) . ?
C144 H144 0.9500 . ?
C144 C145 1.392(6) . ?
C145 H145 0.9500 . ?
C145 C146 1.362(6) . ?
C146 C147 1.410(6) . ?
C146 C149 1.484(6) . ?
C147 H147 0.9500 . ?
C147 C148 1.363(6) . ?
C148 H148 0.9500 . ?
C149 H149 0.9500 . ?
C150 C151 1.354(6) . ?
C150 C155 1.436(5) . ?
C151 H151 0.9500 . ?
C151 C152 1.420(6) . ?
C152 H152 0.9500 . ?
C152 C153 1.355(6) . ?
C153 H153 0.9500 . ?
C153 C154 1.410(5) . ?
C154 C155 1.419(5) . ?
C154 C159 1.405(5) . ?
C155 C156 1.406(5) . ?
C156 H156 0.9500 . ?
C156 C157 1.376(5) . ?
C157 C158 1.421(5) . ?
C157 C163 1.454(6) . ?
C158 C159 1.403(5) . ?
C158 C160 1.426(5) . ?
C159 H159 0.9500 . ?
C160 H160 0.9500 . ?
C160 C161 1.349(6) . ?
C161 H161 0.9500 . ?
C161 C162 1.417(6) . ?
C162 H162 0.9500 . ?
C162 C163 1.346(5) . ?
C164 H164 0.9500 . ?
C164 C165 1.464(5) . ?
C165 C166 1.378(5) . ?
C165 C170 1.397(6) . ?
C166 H166 0.9500 . ?
C166 C167 1.375(5) . ?
C167 H167 0.9500 . ?
C167 C168 1.388(6) . ?
C168 C169 1.381(6) . ?
C169 H169 0.9500 . ?
C169 C170 1.379(5) . ?
C170 H170 0.9500 . ?
C5 C6 1.442(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
C15 N1 C1 120.1(4) . . ?
N1 C1 C6 116.8(4) . . ?
C2 C1 N1 123.9(4) . . ?
C2 C1 C6 119.1(4) . . ?
C29 N3 C19 120.5(3) . . ?
C29 N3 C57 119.3(3) . . ?
C57 N3 C19 119.3(3) . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.8(4) . . ?
C2 C3 H3 119.6 . . ?
C26 N4 C54 119.0(3) . . ?
C26 N4 C82 121.1(3) . . ?
C54 N4 C82 119.8(3) . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C35 N7 C36 120.7(3) . . ?
C8 C7 H7 119.0 . . ?
C8 C7 C6 122.0(4) . . ?
C6 C7 H7 119.0 . . ?
C50 N8 C49 119.5(4) . . ?
C7 C8 C9 120.2(4) . . ?
C7 C8 C14 121.5(4) . . ?
C14 C8 C9 118.3(4) . . ?
C99 N9 C85 120.1(3) . . ?
C10 C9 C8 117.4(4) . . ?
C10 C9 C11 123.4(4) . . ?
C11 C9 C8 119.2(4) . . ?
C106 N10 C98 120.8(3) . . ?
C9 C10 H10 118.3 . . ?
C9 C10 C5 123.4(4) . . ?
C5 C10 H10 118.3 . . ?
C164 N11 C163 118.8(4) . . ?
C9 C11 H11 119.7 . . ?
C12 C11 C9 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C149 N12 C150 119.3(4) . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 120.9(4) . . ?
C13 C12 H12 119.5 . . ?
C113 N13 C103 119.9(3) . . ?
C168 N13 C103 119.3(3) . . ?
C168 N13 C113 120.6(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(5) . . ?
C14 C13 H13 119.6 . . ?
C110 N14 C143 119.7(3) . . ?
C140 N14 C110 120.9(3) . . ?
C140 N14 C143 119.2(3) . . ?
C13 C14 C8 120.1(4) . . ?
C13 C14 N2 123.2(4) . . ?
N2 C14 C8 116.5(4) . . ?
C136 N15 C134 115.6(5) . . ?
N1 C15 H15 118.6 . . ?
N1 C15 C16 122.7(4) . . ?
C16 C15 H15 118.6 . . ?
C119 N16 C121 119.2(6) . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 C21 118.7(4) . . ?
C21 C16 C15 121.2(4) . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.2(4) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 N3 120.0(4) . . ?
C20 C19 N3 121.0(4) . . ?
C20 C19 C18 119.0(4) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.3(4) . . ?
C21 C20 H20 119.4 . . ?
C22 N2 C14 119.9(3) . . ?
C1 C2 C3 121.0(4) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.2(4) . . ?
C20 C21 H21 119.9 . . ?
N2 C22 H22 119.6 . . ?
N2 C22 C23 120.8(4) . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 121.7(4) . . ?
C28 C23 C22 120.1(4) . . ?
C28 C23 C24 118.2(4) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.8(4) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.5(4) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 N4 119.9(3) . . ?
C25 C26 C27 119.5(4) . . ?
C27 C26 N4 120.6(4) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.7(4) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 H28 119.3 . . ?
C27 C28 C23 121.4(4) . . ?
C27 C28 H28 119.3 . . ?
C30 C29 N3 119.5(3) . . ?
C34 C29 N3 119.7(3) . . ?
C34 C29 C30 120.8(3) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.3(4) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.8(3) . . ?
C32 C31 H31 119.1 . . ?
C31 C32 C35 122.2(3) . . ?
C33 C32 C31 118.0(4) . . ?
C33 C32 C35 119.6(4) . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.2(4) . . ?
C34 C33 H33 119.4 . . ?
C29 C34 C33 118.8(3) . . ?
C29 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
N7 C35 C32 121.9(4) . . ?
N7 C35 H35 119.0 . . ?
C32 C35 H35 119.0 . . ?
N7 C36 C41 115.9(3) . . ?
C37 C36 N7 123.6(4) . . ?
C37 C36 C41 120.4(4) . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(4) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.1 . . ?
C39 C38 C37 121.7(4) . . ?
C39 C38 H38 119.1 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.3(4) . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 118.6(4) . . ?
C45 C40 C39 121.9(4) . . ?
C45 C40 C41 119.5(4) . . ?
C40 C41 C36 119.0(4) . . ?
C42 C41 C36 121.4(4) . . ?
C42 C41 C40 119.6(4) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.1(4) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 C44 120.6(4) . . ?
C42 C43 C49 121.3(3) . . ?
C44 C43 C49 118.1(4) . . ?
C45 C44 C43 117.3(4) . . ?
C45 C44 C46 123.3(4) . . ?
C46 C44 C43 119.4(4) . . ?
C40 C45 C44 122.0(4) . . ?
C40 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
C44 C46 H46 119.7 . . ?
C47 C46 C44 120.6(4) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.2(4) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 118.8 . . ?
C49 C48 C47 122.3(4) . . ?
C49 C48 H48 118.8 . . ?
N8 C49 C43 116.3(3) . . ?
C48 C49 N8 124.2(4) . . ?
C48 C49 C43 119.3(4) . . ?
N8 C50 H50 118.8 . . ?
N8 C50 C51 122.4(4) . . ?
C51 C50 H50 118.8 . . ?
C52 C51 C50 121.0(4) . . ?
C52 C51 C56 117.2(4) . . ?
C56 C51 C50 121.8(4) . . ?
C51 C52 H52 119.0 . . ?
C53 C52 C51 122.1(4) . . ?
C53 C52 H52 119.0 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0(4) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 N4 121.8(4) . . ?
C53 C54 C55 119.1(4) . . ?
C55 C54 N4 119.1(4) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.6(4) . . ?
C56 C55 H55 119.7 . . ?
C51 C56 H56 119.5 . . ?
C55 C56 C51 121.0(4) . . ?
C55 C56 H56 119.5 . . ?
C58 C57 N3 118.8(3) . . ?
C62 C57 N3 121.4(4) . . ?
C62 C57 C58 119.8(4) . . ?
C57 C58 H58 120.3 . . ?
C59 C58 C57 119.5(4) . . ?
C59 C58 H58 120.3 . . ?
C58 C59 H59 119.2 . . ?
C58 C59 C60 121.6(4) . . ?
C60 C59 H59 119.2 . . ?
C59 C60 C61 117.9(3) . . ?
C59 C60 C63 121.4(4) . . ?
C61 C60 C63 120.7(3) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.6(4) . . ?
C62 C61 H61 119.7 . . ?
C57 C62 C61 120.6(4) . . ?
C57 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C60 C63 H63 119.2 . . ?
N5 C63 C60 121.5(4) . . ?
N5 C63 H63 119.2 . . ?
C65 C64 C69 120.8(3) . . ?
C65 C64 N5 123.5(4) . . ?
N5 C64 C69 115.6(3) . . ?
C64 C65 H65 119.5 . . ?
C64 C65 C66 120.9(4) . . ?
C66 C65 H65 119.5 . . ?
C65 C66 H66 120.1 . . ?
C67 C66 C65 119.9(4) . . ?
C67 C66 H66 120.1 . . ?
C66 C67 H67 119.6 . . ?
C66 C67 C68 120.8(4) . . ?
C68 C67 H67 119.6 . . ?
C67 C68 C69 119.6(4) . . ?
C67 C68 C77 123.0(3) . . ?
C77 C68 C69 117.4(3) . . ?
C64 C69 C68 117.9(3) . . ?
C70 C69 C64 122.2(3) . . ?
C70 C69 C68 119.9(3) . . ?
C69 C70 H70 118.7 . . ?
C71 C70 C69 122.6(3) . . ?
C71 C70 H70 118.7 . . ?
C70 C71 C72 122.2(3) . . ?
C70 C71 C76 118.5(3) . . ?
C72 C71 C76 119.3(3) . . ?
C73 C72 C71 120.2(3) . . ?
C73 C72 N6 123.4(4) . . ?
N6 C72 C71 116.3(4) . . ?
C72 C73 H73 120.3 . . ?
C72 C73 C74 119.4(4) . . ?
C74 C73 H73 120.3 . . ?
C73 C74 H74 118.9 . . ?
C75 C74 C73 122.1(4) . . ?
C75 C74 H74 118.9 . . ?
C74 C75 H75 119.3 . . ?
C74 C75 C76 121.5(4) . . ?
C76 C75 H75 119.3 . . ?
C75 C76 C71 117.5(3) . . ?
C77 C76 C71 118.7(4) . . ?
C77 C76 C75 123.8(3) . . ?
C68 C77 H77 118.6 . . ?
C76 C77 C68 122.9(3) . . ?
C76 C77 H77 118.6 . . ?
C79 C78 H78 118.6 . . ?
N6 C78 H78 118.6 . . ?
N6 C78 C79 122.8(4) . . ?
C80 C79 C78 120.2(4) . . ?
C84 C79 C78 121.1(4) . . ?
C84 C79 C80 118.7(4) . . ?
C79 C80 H80 119.7 . . ?
C81 C80 C79 120.6(4) . . ?
C81 C80 H80 119.7 . . ?
C80 C81 H81 119.9 . . ?
C80 C81 C82 120.2(4) . . ?
C82 C81 H81 119.9 . . ?
C81 C82 N4 120.2(4) . . ?
C83 C82 N4 119.9(3) . . ?
C83 C82 C81 119.9(3) . . ?
C82 C83 H83 120.3 . . ?
C82 C83 C84 119.5(4) . . ?
C84 C83 H83 120.3 . . ?
C79 C84 C83 121.0(4) . . ?
C79 C84 H84 119.5 . . ?
C83 C84 H84 119.5 . . ?
N9 C85 C90 116.9(3) . . ?
C86 C85 N9 123.0(4) . . ?
C86 C85 C90 120.1(4) . . ?
C85 C86 H86 119.9 . . ?
C85 C86 C87 120.3(4) . . ?
C87 C86 H86 119.9 . . ?
C86 C87 H87 118.7 . . ?
C88 C87 C86 122.7(4) . . ?
C88 C87 H87 118.7 . . ?
C87 C88 H88 120.3 . . ?
C87 C88 C89 119.3(4) . . ?
C89 C88 H88 120.3 . . ?
C88 C89 C90 119.0(4) . . ?
C94 C89 C88 122.9(4) . . ?
C94 C89 C90 118.1(4) . . ?
C85 C90 C89 118.5(4) . . ?
C91 C90 C85 121.9(4) . . ?
C91 C90 C89 119.5(4) . . ?
C90 C91 H91 119.3 . . ?
C90 C91 C92 121.5(4) . . ?
C92 C91 H91 119.3 . . ?
C91 C92 C93 120.1(4) . . ?
C91 C92 C98 121.5(4) . . ?
C98 C92 C93 118.3(4) . . ?
C94 C93 C92 117.7(4) . . ?
C94 C93 C95 124.1(4) . . ?
C95 C93 C92 118.3(4) . . ?
C89 C94 H94 118.4 . . ?
C93 C94 C89 123.1(4) . . ?
C93 C94 H94 118.4 . . ?
C93 C95 H95 119.4 . . ?
C96 C95 C93 121.3(4) . . ?
C96 C95 H95 119.4 . . ?
C95 C96 H96 119.5 . . ?
C95 C96 C97 121.0(4) . . ?
C97 C96 H96 119.5 . . ?
C96 C97 H97 119.6 . . ?
C98 C97 C96 120.9(4) . . ?
C98 C97 H97 119.6 . . ?
N10 C98 C92 115.6(4) . . ?
C97 C98 N10 124.0(4) . . ?
C97 C98 C92 120.3(4) . . ?
N9 C99 H99 118.8 . . ?
N9 C99 C100 122.4(4) . . ?
C100 C99 H99 118.8 . . ?
C101 C100 C99 119.6(4) . . ?
C101 C100 C105 119.1(4) . . ?
C105 C100 C99 121.3(4) . . ?
C100 C101 H101 119.5 . . ?
C100 C101 C102 121.0(4) . . ?
C102 C101 H101 119.5 . . ?
C101 C102 H102 120.5 . . ?
C103 C102 C101 119.0(4) . . ?
C103 C102 H102 120.5 . . ?
C102 C103 N13 119.7(3) . . ?
C104 C103 N13 120.3(3) . . ?
C104 C103 C102 120.0(4) . . ?
C103 C104 H104 119.7 . . ?
C105 C104 C103 120.6(4) . . ?
C105 C104 H104 119.7 . . ?
C100 C105 H105 119.9 . . ?
C104 C105 C100 120.2(4) . . ?
C104 C105 H105 119.9 . . ?
N10 C106 H106 119.3 . . ?
N10 C106 C107 121.4(4) . . ?
C107 C106 H106 119.3 . . ?
C108 C107 C106 121.9(4) . . ?
C108 C107 C112 117.0(4) . . ?
C112 C107 C106 121.1(4) . . ?
C107 C108 H108 119.3 . . ?
C109 C108 C107 121.3(4) . . ?
C109 C108 H108 119.3 . . ?
C108 C109 H109 119.9 . . ?
C108 C109 C110 120.2(4) . . ?
C110 C109 H109 119.9 . . ?
C109 C110 N14 120.1(4) . . ?
C109 C110 C111 119.5(4) . . ?
C111 C110 N14 120.4(4) . . ?
C110 C111 H111 119.9 . . ?
C112 C111 C110 120.2(4) . . ?
C112 C111 H111 119.9 . . ?
C107 C112 H112 119.1 . . ?
C111 C112 C107 121.9(4) . . ?
C111 C112 H112 119.1 . . ?
C114 C113 N13 120.1(4) . . ?
C118 C113 N13 121.4(4) . . ?
C118 C113 C114 118.5(4) . . ?
C113 C114 H114 119.8 . . ?
C115 C114 C113 120.3(4) . . ?
C115 C114 H114 119.8 . . ?
C114 C115 H115 119.2 . . ?
C114 C115 C116 121.5(4) . . ?
C116 C115 H115 119.2 . . ?
C115 C116 C117 117.8(4) . . ?
C115 C116 C119 118.7(5) . . ?
C117 C116 C119 123.3(5) . . ?
C116 C117 H117 119.3 . . ?
C118 C117 C116 121.4(4) . . ?
C118 C117 H117 119.3 . . ?
C113 C118 H118 119.8 . . ?
C117 C118 C113 120.4(4) . . ?
C117 C118 H118 119.8 . . ?
N16 C119 C116 123.1(6) . . ?
N16 C119 H119 118.4 . . ?
C116 C119 H119 118.4 . . ?
C122 C121 N16 122.9(5) . . ?
C122 C121 C126 120.0(5) . . ?
C126 C121 N16 117.0(5) . . ?
C121 C122 H122 120.3 . . ?
C121 C122 C123 119.4(6) . . ?
C123 C122 H122 120.3 . . ?
C122 C123 H123 119.6 . . ?
C124 C123 C122 120.9(7) . . ?
C124 C123 H123 119.6 . . ?
C123 C124 H124 119.5 . . ?
C123 C124 C125 121.1(6) . . ?
C125 C124 H124 119.5 . . ?
C124 C125 C126 118.6(5) . . ?
C124 C125 C130 122.1(5) . . ?
C130 C125 C126 119.2(6) . . ?
C121 C126 C125 120.0(5) . . ?
C127 C126 C121 121.9(5) . . ?
C127 C126 C125 118.1(5) . . ?
C126 C127 H127 118.6 . . ?
C128 C127 C126 122.9(5) . . ?
C128 C127 H127 118.6 . . ?
C127 C128 C129 119.8(6) . . ?
C127 C128 C134 121.7(5) . . ?
C134 C128 C129 118.4(5) . . ?
C130 C129 C128 118.2(5) . . ?
C131 C129 C128 120.2(6) . . ?
C131 C129 C130 121.6(6) . . ?
C125 C130 C129 121.8(5) . . ?
C125 C130 H130 119.1 . . ?
C129 C130 H130 119.1 . . ?
C129 C131 H131 120.0 . . ?
C132 C131 C129 120.0(6) . . ?
C132 C131 H131 120.0 . . ?
C131 C132 H132 119.8 . . ?
C131 C132 C133 120.4(6) . . ?
C133 C132 H132 119.8 . . ?
C132 C133 H133 120.0 . . ?
C134 C133 C132 119.9(6) . . ?
C134 C133 H133 120.0 . . ?
C128 C134 N15 118.1(4) . . ?
C133 C134 N15 120.9(6) . . ?
C133 C134 C128 120.5(5) . . ?
N15 C136 H136 119.2 . . ?
N15 C136 C137 121.6(5) . . ?
C137 C136 H136 119.2 . . ?
C138 C137 C136 119.1(5) . . ?
C138 C137 C142 118.1(4) . . ?
C142 C137 C136 122.7(5) . . ?
C137 C138 H138 119.1 . . ?
C137 C138 C139 121.8(5) . . ?
C139 C138 H138 119.1 . . ?
C138 C139 H139 120.1 . . ?
C140 C139 C138 119.7(4) . . ?
C140 C139 H139 120.1 . . ?
C139 C140 N14 120.5(4) . . ?
C139 C140 C141 119.1(4) . . ?
C141 C140 N14 120.4(4) . . ?
C140 C141 H141 120.1 . . ?
C142 C141 C140 119.9(5) . . ?
C142 C141 H141 120.1 . . ?
C137 C142 H142 119.3 . . ?
C141 C142 C137 121.4(5) . . ?
C141 C142 H142 119.3 . . ?
C144 C143 N14 120.0(4) . . ?
C144 C143 C148 120.1(4) . . ?
C148 C143 N14 119.9(4) . . ?
C143 C144 H144 120.5 . . ?
C143 C144 C145 118.9(4) . . ?
C145 C144 H144 120.5 . . ?
C144 C145 H145 119.2 . . ?
C146 C145 C144 121.7(4) . . ?
C146 C145 H145 119.2 . . ?
C145 C146 C147 118.7(4) . . ?
C145 C146 C149 121.1(4) . . ?
C147 C146 C149 120.2(4) . . ?
C146 C147 H147 120.2 . . ?
C148 C147 C146 119.6(4) . . ?
C148 C147 H147 120.2 . . ?
C143 C148 H148 119.5 . . ?
C147 C148 C143 120.9(4) . . ?
C147 C148 H148 119.5 . . ?
N12 C149 C146 121.1(4) . . ?
N12 C149 H149 119.5 . . ?
C146 C149 H149 119.5 . . ?
N12 C150 C155 116.7(4) . . ?
C151 C150 N12 122.7(4) . . ?
C151 C150 C155 120.4(4) . . ?
C150 C151 H151 119.9 . . ?
C150 C151 C152 120.2(4) . . ?
C152 C151 H151 119.9 . . ?
C151 C152 H152 119.5 . . ?
C153 C152 C151 121.0(4) . . ?
C153 C152 H152 119.5 . . ?
C152 C153 H153 119.9 . . ?
C152 C153 C154 120.3(4) . . ?
C154 C153 H153 119.9 . . ?
C153 C154 C155 119.7(4) . . ?
C159 C154 C153 122.2(4) . . ?
C159 C154 C155 118.1(4) . . ?
C154 C155 C150 118.3(4) . . ?
C156 C155 C150 121.4(4) . . ?
C156 C155 C154 120.2(4) . . ?
C155 C156 H156 119.5 . . ?
C157 C156 C155 120.9(4) . . ?
C157 C156 H156 119.5 . . ?
C156 C157 C158 120.1(4) . . ?
C156 C157 C163 121.6(4) . . ?
C158 C157 C163 118.2(4) . . ?
C157 C158 C160 118.7(4) . . ?
C159 C158 C157 118.9(4) . . ?
C159 C158 C160 122.3(4) . . ?
C154 C159 H159 119.2 . . ?
C158 C159 C154 121.7(4) . . ?
C158 C159 H159 119.2 . . ?
C158 C160 H160 119.4 . . ?
C161 C160 C158 121.3(4) . . ?
C161 C160 H160 119.4 . . ?
C160 C161 H161 119.8 . . ?
C160 C161 C162 120.4(4) . . ?
C162 C161 H161 119.8 . . ?
C161 C162 H162 119.5 . . ?
C163 C162 C161 121.0(4) . . ?
C163 C162 H162 119.5 . . ?
N11 C163 C157 116.1(3) . . ?
C162 C163 N11 123.5(4) . . ?
C162 C163 C157 120.3(4) . . ?
N11 C164 H164 118.9 . . ?
N11 C164 C165 122.3(4) . . ?
C165 C164 H164 118.9 . . ?
C166 C165 C164 122.3(4) . . ?
C166 C165 C170 118.5(4) . . ?
C170 C165 C164 119.3(4) . . ?
C165 C166 H166 119.3 . . ?
C167 C166 C165 121.4(4) . . ?
C167 C166 H166 119.3 . . ?
C166 C167 H167 120.1 . . ?
C166 C167 C168 119.9(4) . . ?
C168 C167 H167 120.1 . . ?
C167 C168 N13 120.2(4) . . ?
C169 C168 N13 120.5(4) . . ?
C169 C168 C167 119.3(4) . . ?
C168 C169 H169 119.7 . . ?
C170 C169 C168 120.6(4) . . ?
C170 C169 H169 119.7 . . ?
C165 C170 H170 119.9 . . ?
C169 C170 C165 120.2(4) . . ?
C169 C170 H170 119.9 . . ?
C63 N5 C64 119.6(3) . . ?
C4 C5 C6 118.1(4) . . ?
C10 C5 C4 123.4(4) . . ?
C10 C5 C6 118.6(4) . . ?
C78 N6 C72 122.1(4) . . ?
C1 C6 C5 120.2(4) . . ?
C7 C6 C1 121.5(4) . . ?
C7 C6 C5 118.4(4) . . ?

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
N1 C1 C2 C3 175.7(4) . . . . ?
N1 C1 C6 C7 2.7(6) . . . . ?
N1 C1 C6 C5 -174.9(3) . . . . ?
N1 C15 C16 C17 -175.1(4) . . . . ?
N1 C15 C16 C21 3.2(7) . . . . ?
C1 N1 C15 C16 178.6(4) . . . . ?
N3 C19 C20 C21 -179.8(4) . . . . ?
N3 C29 C30 C31 179.8(4) . . . . ?
N3 C29 C34 C33 -178.0(4) . . . . ?
N3 C57 C58 C59 -175.7(4) . . . . ?
N3 C57 C62 C61 176.4(4) . . . . ?
C3 C4 C5 C10 -179.6(4) . . . . ?
C3 C4 C5 C6 2.2(6) . . . . ?
N4 C26 C27 C28 -179.1(4) . . . . ?
N4 C54 C55 C56 178.2(3) . . . . ?
N4 C82 C83 C84 178.6(4) . . . . ?
C4 C3 C2 C1 0.1(6) . . . . ?
C4 C5 C6 C1 -2.2(6) . . . . ?
C4 C5 C6 C7 -179.9(4) . . . . ?
N7 C36 C37 C38 175.8(4) . . . . ?
N7 C36 C41 C40 -176.3(3) . . . . ?
N7 C36 C41 C42 5.0(5) . . . . ?
C7 C8 C9 C10 -3.5(6) . . . . ?
C7 C8 C9 C11 179.1(4) . . . . ?
C7 C8 C14 C13 -178.1(4) . . . . ?
C7 C8 C14 N2 -2.5(6) . . . . ?
N8 C50 C51 C52 -176.6(4) . . . . ?
N8 C50 C51 C56 2.4(6) . . . . ?
C8 C7 C6 C1 -179.6(4) . . . . ?
C8 C7 C6 C5 -2.0(6) . . . . ?
C8 C9 C10 C5 3.4(6) . . . . ?
C8 C9 C11 C12 -2.3(6) . . . . ?
C8 C14 N2 C22 134.7(4) . . . . ?
N9 C85 C86 C87 178.0(4) . . . . ?
N9 C85 C90 C89 -178.8(3) . . . . ?
N9 C85 C90 C91 0.9(5) . . . . ?
N9 C99 C100 C101 -174.7(4) . . . . ?
N9 C99 C100 C105 3.6(7) . . . . ?
C9 C8 C14 C13 -0.4(6) . . . . ?
C9 C8 C14 N2 175.1(3) . . . . ?
C9 C10 C5 C4 179.2(4) . . . . ?
C9 C10 C5 C6 -2.6(6) . . . . ?
C9 C11 C12 C13 2.2(7) . . . . ?
N10 C106 C107 C108 2.9(6) . . . . ?
N10 C106 C107 C112 -179.2(4) . . . . ?
C10 C9 C11 C12 -179.6(4) . . . . ?
C10 C5 C6 C1 179.4(4) . . . . ?
C10 C5 C6 C7 1.7(5) . . . . ?
N11 C164 C165 C166 -2.6(7) . . . . ?
N11 C164 C165 C170 177.6(4) . . . . ?
C11 C9 C10 C5 -179.3(4) . . . . ?
C11 C12 C13 C14 -1.1(7) . . . . ?
N12 C150 C151 C152 -178.6(4) . . . . ?
N12 C150 C155 C154 179.7(4) . . . . ?
N12 C150 C155 C156 -4.1(6) . . . . ?
C12 C13 C14 C8 0.2(6) . . . . ?
C12 C13 C14 N2 -175.0(4) . . . . ?
N13 C103 C104 C105 -177.2(4) . . . . ?
N13 C113 C114 C115 -177.1(4) . . . . ?
N13 C113 C118 C117 177.8(4) . . . . ?
N13 C168 C169 C170 -178.8(4) . . . . ?
C13 C14 N2 C22 -50.0(6) . . . . ?
N14 C110 C111 C112 -178.4(4) . . . . ?
N14 C140 C141 C142 177.7(5) . . . . ?
N14 C143 C144 C145 179.3(4) . . . . ?
N14 C143 C148 C147 179.0(4) . . . . ?
C14 C8 C9 C10 178.8(4) . . . . ?
C14 C8 C9 C11 1.4(6) . . . . ?
C14 N2 C22 C23 178.9(4) . . . . ?
N15 C136 C137 C138 176.4(5) . . . . ?
N15 C136 C137 C142 0.2(8) . . . . ?
C15 N1 C1 C2 51.6(6) . . . . ?
C15 N1 C1 C6 -132.5(4) . . . . ?
C15 C16 C17 C18 178.3(4) . . . . ?
C15 C16 C21 C20 -177.5(4) . . . . ?
N16 C121 C122 C123 179.2(8) . . . . ?
N16 C121 C126 C125 -177.4(6) . . . . ?
N16 C121 C126 C127 4.7(10) . . . . ?
C16 C17 C18 C19 -0.2(7) . . . . ?
C17 C16 C21 C20 0.9(7) . . . . ?
C17 C18 C19 N3 -179.4(4) . . . . ?
C17 C18 C19 C20 -0.2(6) . . . . ?
C18 C19 C20 C21 1.0(6) . . . . ?
C19 N3 C29 C30 46.7(6) . . . . ?
C19 N3 C29 C34 -133.9(4) . . . . ?
C19 N3 C57 C58 -146.5(4) . . . . ?
C19 N3 C57 C62 36.7(6) . . . . ?
C19 C20 C21 C16 -1.3(7) . . . . ?
N2 C22 C23 C24 -2.7(7) . . . . ?
N2 C22 C23 C28 175.9(4) . . . . ?
C2 C1 C6 C7 178.9(4) . . . . ?
C2 C1 C6 C5 1.2(6) . . . . ?
C2 C3 C4 C5 -1.2(6) . . . . ?
C21 C16 C17 C18 -0.1(7) . . . . ?
C22 C23 C24 C25 178.3(5) . . . . ?
C22 C23 C28 C27 179.7(4) . . . . ?
C23 C24 C25 C26 2.2(8) . . . . ?
C24 C23 C28 C27 -1.6(7) . . . . ?
C24 C25 C26 N4 177.3(4) . . . . ?
C24 C25 C26 C27 -2.3(7) . . . . ?
C25 C26 C27 C28 0.4(7) . . . . ?
C26 N4 C54 C53 138.2(4) . . . . ?
C26 N4 C54 C55 -41.2(5) . . . . ?
C26 N4 C82 C81 142.0(4) . . . . ?
C26 N4 C82 C83 -37.6(5) . . . . ?
C26 C27 C28 C23 1.5(7) . . . . ?
C28 C23 C24 C25 -0.3(8) . . . . ?
C29 N3 C19 C18 32.8(6) . . . . ?
C29 N3 C19 C20 -146.4(4) . . . . ?
C29 N3 C57 C58 44.2(5) . . . . ?
C29 N3 C57 C62 -132.6(4) . . . . ?
C29 C30 C31 C32 -1.0(7) . . . . ?
C30 C29 C34 C33 1.4(6) . . . . ?
C30 C31 C32 C33 -0.2(6) . . . . ?
C30 C31 C32 C35 -176.6(4) . . . . ?
C31 C32 C33 C34 2.1(6) . . . . ?
C31 C32 C35 N7 1.1(7) . . . . ?
C32 C33 C34 C29 -2.7(6) . . . . ?
C33 C32 C35 N7 -175.2(4) . . . . ?
C34 C29 C30 C31 0.4(6) . . . . ?
C35 N7 C36 C37 48.5(6) . . . . ?
C35 N7 C36 C41 -135.5(4) . . . . ?
C35 C32 C33 C34 178.6(4) . . . . ?
C36 N7 C35 C32 179.0(4) . . . . ?
C36 C37 C38 C39 -0.3(6) . . . . ?
C36 C41 C42 C43 -179.9(3) . . . . ?
C37 C36 C41 C40 -0.2(5) . . . . ?
C37 C36 C41 C42 -178.9(4) . . . . ?
C37 C38 C39 C40 0.8(6) . . . . ?
C38 C39 C40 C41 -1.0(6) . . . . ?
C38 C39 C40 C45 179.8(4) . . . . ?
C39 C40 C41 C36 0.7(5) . . . . ?
C39 C40 C41 C42 179.4(3) . . . . ?
C39 C40 C45 C44 -180.0(3) . . . . ?
C40 C41 C42 C43 1.4(5) . . . . ?
C41 C36 C37 C38 0.0(6) . . . . ?
C41 C40 C45 C44 0.9(5) . . . . ?
C41 C42 C43 C44 -1.0(5) . . . . ?
C41 C42 C43 C49 -177.8(3) . . . . ?
C42 C43 C44 C45 0.4(5) . . . . ?
C42 C43 C44 C46 179.6(3) . . . . ?
C42 C43 C49 N8 -5.0(5) . . . . ?
C42 C43 C49 C48 179.7(3) . . . . ?
C43 C44 C45 C40 -0.4(5) . . . . ?
C43 C44 C46 C47 2.6(5) . . . . ?
C44 C43 C49 N8 178.1(3) . . . . ?
C44 C43 C49 C48 2.7(5) . . . . ?
C44 C46 C47 C48 -1.0(6) . . . . ?
C45 C40 C41 C36 179.9(3) . . . . ?
C45 C40 C41 C42 -1.4(5) . . . . ?
C45 C44 C46 C47 -178.2(4) . . . . ?
C46 C44 C45 C40 -179.6(3) . . . . ?
C46 C47 C48 C49 0.3(6) . . . . ?
C47 C48 C49 N8 -176.2(4) . . . . ?
C47 C48 C49 C43 -1.2(6) . . . . ?
C49 N8 C50 C51 179.3(3) . . . . ?
C49 C43 C44 C45 177.4(3) . . . . ?
C49 C43 C44 C46 -3.4(5) . . . . ?
C50 N8 C49 C43 130.0(4) . . . . ?
C50 N8 C49 C48 -55.0(5) . . . . ?
C50 C51 C52 C53 177.8(4) . . . . ?
C50 C51 C56 C55 -178.7(4) . . . . ?
C51 C52 C53 C54 0.9(6) . . . . ?
C52 C51 C56 C55 0.3(6) . . . . ?
C52 C53 C54 N4 -179.1(4) . . . . ?
C52 C53 C54 C55 0.3(6) . . . . ?
C53 C54 C55 C56 -1.2(6) . . . . ?
C54 N4 C26 C25 141.3(4) . . . . ?
C54 N4 C26 C27 -39.1(6) . . . . ?
C54 N4 C82 C81 -37.7(5) . . . . ?
C54 N4 C82 C83 142.8(4) . . . . ?
C54 C55 C56 C51 0.9(6) . . . . ?
C56 C51 C52 C53 -1.2(6) . . . . ?
C57 N3 C19 C18 -136.4(4) . . . . ?
C57 N3 C19 C20 44.4(5) . . . . ?
C57 N3 C29 C30 -144.1(4) . . . . ?
C57 N3 C29 C34 35.2(6) . . . . ?
C57 C58 C59 C60 -0.3(6) . . . . ?
C58 C57 C62 C61 -0.3(6) . . . . ?
C58 C59 C60 C61 -1.2(6) . . . . ?
C58 C59 C60 C63 -179.5(4) . . . . ?
C59 C60 C61 C62 2.1(6) . . . . ?
C59 C60 C63 N5 1.8(6) . . . . ?
C60 C61 C62 C57 -1.3(6) . . . . ?
C60 C63 N5 C64 179.5(3) . . . . ?
C61 C60 C63 N5 -176.4(4) . . . . ?
C62 C57 C58 C59 1.1(6) . . . . ?
C63 C60 C61 C62 -179.7(4) . . . . ?
C64 C65 C66 C67 -0.8(6) . . . . ?
C64 C69 C70 C71 -177.6(4) . . . . ?
C65 C64 C69 C68 -2.1(5) . . . . ?
C65 C64 C69 C70 178.3(4) . . . . ?
C65 C64 N5 C63 59.7(5) . . . . ?
C65 C66 C67 C68 -0.5(6) . . . . ?
C66 C67 C68 C69 0.4(6) . . . . ?
C66 C67 C68 C77 -177.6(4) . . . . ?
C67 C68 C69 C64 0.8(5) . . . . ?
C67 C68 C69 C70 -179.5(4) . . . . ?
C67 C68 C77 C76 177.4(4) . . . . ?
C68 C69 C70 C71 2.8(6) . . . . ?
C69 C64 C65 C66 2.1(6) . . . . ?
C69 C64 N5 C63 -124.5(4) . . . . ?
C69 C68 C77 C76 -0.6(6) . . . . ?
C69 C70 C71 C72 176.8(4) . . . . ?
C69 C70 C71 C76 -2.1(6) . . . . ?
C70 C71 C72 C73 -179.5(4) . . . . ?
C70 C71 C72 N6 -3.5(6) . . . . ?
C70 C71 C76 C75 179.3(4) . . . . ?
C70 C71 C76 C77 0.0(5) . . . . ?
C71 C72 C73 C74 -0.2(6) . . . . ?
C71 C72 N6 C78 138.8(4) . . . . ?
C71 C76 C77 C68 1.3(6) . . . . ?
C72 C71 C76 C75 0.4(5) . . . . ?
C72 C71 C76 C77 -178.9(4) . . . . ?
C72 C73 C74 C75 1.3(7) . . . . ?
C73 C72 N6 C78 -45.3(6) . . . . ?
C73 C74 C75 C76 -1.5(7) . . . . ?
C74 C75 C76 C71 0.7(6) . . . . ?
C74 C75 C76 C77 179.9(4) . . . . ?
C75 C76 C77 C68 -177.9(4) . . . . ?
C76 C71 C72 C73 -0.6(6) . . . . ?
C76 C71 C72 N6 175.4(3) . . . . ?
C77 C68 C69 C64 179.0(3) . . . . ?
C77 C68 C69 C70 -1.4(5) . . . . ?
C78 C79 C80 C81 179.6(4) . . . . ?
C78 C79 C84 C83 178.7(4) . . . . ?
C79 C78 N6 C72 177.6(4) . . . . ?
C79 C80 C81 C82 0.4(6) . . . . ?
C80 C79 C84 C83 -3.4(6) . . . . ?
C80 C81 C82 N4 179.7(4) . . . . ?
C80 C81 C82 C83 -0.8(6) . . . . ?
C81 C82 C83 C84 -0.9(6) . . . . ?
C82 N4 C26 C25 -38.3(6) . . . . ?
C82 N4 C26 C27 141.2(4) . . . . ?
C82 N4 C54 C53 -42.1(5) . . . . ?
C82 N4 C54 C55 138.5(4) . . . . ?
C82 C83 C84 C79 3.0(6) . . . . ?
C84 C79 C80 C81 1.7(6) . . . . ?
C85 N9 C99 C100 -178.8(4) . . . . ?
C85 C86 C87 C88 0.6(7) . . . . ?
C85 C90 C91 C92 179.9(3) . . . . ?
C86 C85 C90 C89 -1.0(5) . . . . ?
C86 C85 C90 C91 178.7(4) . . . . ?
C86 C87 C88 C89 -0.9(7) . . . . ?
C87 C88 C89 C90 0.2(6) . . . . ?
C87 C88 C89 C94 -178.8(4) . . . . ?
C88 C89 C90 C85 0.7(5) . . . . ?
C88 C89 C90 C91 -179.0(4) . . . . ?
C88 C89 C94 C93 180.0(4) . . . . ?
C89 C90 C91 C92 -0.4(6) . . . . ?
C90 C85 C86 C87 0.4(6) . . . . ?
C90 C89 C94 C93 0.9(6) . . . . ?
C90 C91 C92 C93 -0.2(6) . . . . ?
C90 C91 C92 C98 -177.9(3) . . . . ?
C91 C92 C93 C94 1.1(6) . . . . ?
C91 C92 C93 C95 -178.9(4) . . . . ?
C91 C92 C98 N10 -4.4(5) . . . . ?
C91 C92 C98 C97 178.7(4) . . . . ?
C92 C93 C94 C89 -1.5(6) . . . . ?
C92 C93 C95 C96 1.1(6) . . . . ?
C93 C92 C98 N10 177.9(3) . . . . ?
C93 C92 C98 C97 1.0(5) . . . . ?
C93 C95 C96 C97 -0.8(7) . . . . ?
C94 C89 C90 C85 179.8(3) . . . . ?
C94 C89 C90 C91 0.1(6) . . . . ?
C94 C93 C95 C96 -179.0(4) . . . . ?
C95 C93 C94 C89 178.6(4) . . . . ?
C95 C96 C97 C98 0.6(6) . . . . ?
C96 C97 C98 N10 -177.3(4) . . . . ?
C96 C97 C98 C92 -0.7(6) . . . . ?
C98 N10 C106 C107 -178.4(4) . . . . ?
C98 C92 C93 C94 178.9(3) . . . . ?
C98 C92 C93 C95 -1.2(5) . . . . ?
C99 N9 C85 C86 49.3(6) . . . . ?
C99 N9 C85 C90 -133.0(4) . . . . ?
C99 C100 C101 C102 179.6(4) . . . . ?
C99 C100 C105 C104 -177.9(4) . . . . ?
C100 C101 C102 C103 -0.6(6) . . . . ?
C101 C100 C105 C104 0.3(7) . . . . ?
C101 C102 C103 N13 178.9(4) . . . . ?
C101 C102 C103 C104 -1.7(6) . . . . ?
C102 C103 C104 C105 3.3(7) . . . . ?
C103 N13 C113 C114 31.8(6) . . . . ?
C103 N13 C113 C118 -149.1(4) . . . . ?
C103 N13 C168 C167 46.8(6) . . . . ?
C103 N13 C168 C169 -134.1(4) . . . . ?
C103 C104 C105 C100 -2.6(7) . . . . ?
C105 C100 C101 C102 1.3(7) . . . . ?
C106 N10 C98 C92 133.1(4) . . . . ?
C106 N10 C98 C97 -50.2(5) . . . . ?
C106 C107 C108 C109 178.8(4) . . . . ?
C106 C107 C112 C111 -179.7(4) . . . . ?
C107 C108 C109 C110 0.4(6) . . . . ?
C108 C107 C112 C111 -1.7(6) . . . . ?
C108 C109 C110 N14 177.6(4) . . . . ?
C108 C109 C110 C111 -0.9(6) . . . . ?
C109 C110 C111 C112 0.1(7) . . . . ?
C110 N14 C140 C139 -34.8(7) . . . . ?
C110 N14 C140 C141 145.6(5) . . . . ?
C110 N14 C143 C144 135.4(5) . . . . ?
C110 N14 C143 C148 -44.0(6) . . . . ?
C110 C111 C112 C107 1.2(7) . . . . ?
C112 C107 C108 C109 0.9(6) . . . . ?
C113 N13 C103 C102 -136.8(4) . . . . ?
C113 N13 C103 C104 43.7(6) . . . . ?
C113 N13 C168 C167 -138.3(4) . . . . ?
C113 N13 C168 C169 40.8(6) . . . . ?
C113 C114 C115 C116 -2.7(7) . . . . ?
C114 C113 C118 C117 -3.1(6) . . . . ?
C114 C115 C116 C117 1.0(7) . . . . ?
C114 C115 C116 C119 176.2(4) . . . . ?
C115 C116 C117 C118 -0.3(7) . . . . ?
C115 C116 C119 N16 -174.5(5) . . . . ?
C116 C117 C118 C113 1.4(7) . . . . ?
C117 C116 C119 N16 0.4(7) . . . . ?
C118 C113 C114 C115 3.7(6) . . . . ?
C119 N16 C121 C122 53.2(9) . . . . ?
C119 N16 C121 C126 -130.2(6) . . . . ?
C119 C116 C117 C118 -175.3(4) . . . . ?
C121 N16 C119 C116 177.1(4) . . . . ?
C121 C122 C123 C124 -3.0(16) . . . . ?
C121 C126 C127 C128 179.3(6) . . . . ?
C122 C121 C126 C125 -0.7(11) . . . . ?
C122 C121 C126 C127 -178.6(7) . . . . ?
C122 C123 C124 C125 1.3(16) . . . . ?
C123 C124 C125 C126 0.8(13) . . . . ?
C123 C124 C125 C130 -179.5(9) . . . . ?
C124 C125 C126 C121 -1.1(10) . . . . ?
C124 C125 C126 C127 176.9(7) . . . . ?
C124 C125 C130 C129 -176.2(7) . . . . ?
C125 C126 C127 C128 1.3(10) . . . . ?
C126 C121 C122 C123 2.7(13) . . . . ?
C126 C125 C130 C129 3.5(11) . . . . ?
C126 C127 C128 C129 -0.4(10) . . . . ?
C126 C127 C128 C134 -177.9(6) . . . . ?
C127 C128 C129 C130 1.0(10) . . . . ?
C127 C128 C129 C131 179.4(7) . . . . ?
C127 C128 C134 N15 -2.3(10) . . . . ?
C127 C128 C134 C133 -174.1(7) . . . . ?
C128 C129 C130 C125 -2.6(11) . . . . ?
C128 C129 C131 C132 -2.3(12) . . . . ?
C129 C128 C134 N15 -179.9(6) . . . . ?
C129 C128 C134 C133 8.4(11) . . . . ?
C129 C131 C132 C133 2.3(13) . . . . ?
C130 C125 C126 C121 179.2(6) . . . . ?
C130 C125 C126 C127 -2.8(10) . . . . ?
C130 C129 C131 C132 176.1(8) . . . . ?
C131 C129 C130 C125 179.0(7) . . . . ?
C131 C132 C133 C134 3.1(13) . . . . ?
C132 C133 C134 N15 -180.0(7) . . . . ?
C132 C133 C134 C128 -8.4(12) . . . . ?
C134 N15 C136 C137 -179.8(5) . . . . ?
C134 C128 C129 C130 178.6(7) . . . . ?
C134 C128 C129 C131 -3.0(11) . . . . ?
C136 N15 C134 C128 125.7(6) . . . . ?
C136 N15 C134 C133 -62.6(9) . . . . ?
C136 C137 C138 C139 -178.6(4) . . . . ?
C136 C137 C142 C141 178.1(5) . . . . ?
C137 C138 C139 C140 0.6(7) . . . . ?
C138 C137 C142 C141 1.8(7) . . . . ?
C138 C139 C140 N14 -178.1(4) . . . . ?
C138 C139 C140 C141 1.5(7) . . . . ?
C139 C140 C141 C142 -1.9(7) . . . . ?
C140 N14 C110 C109 -40.2(6) . . . . ?
C140 N14 C110 C111 138.2(4) . . . . ?
C140 N14 C143 C144 -40.1(6) . . . . ?
C140 N14 C143 C148 140.5(5) . . . . ?
C140 C141 C142 C137 0.2(8) . . . . ?
C142 C137 C138 C139 -2.2(7) . . . . ?
C143 N14 C110 C109 144.3(4) . . . . ?
C143 N14 C110 C111 -37.2(6) . . . . ?
C143 N14 C140 C139 140.7(5) . . . . ?
C143 N14 C140 C141 -38.9(6) . . . . ?
C143 C144 C145 C146 1.4(7) . . . . ?
C144 C143 C148 C147 -0.4(8) . . . . ?
C144 C145 C146 C147 0.1(8) . . . . ?
C144 C145 C146 C149 -178.7(4) . . . . ?
C145 C146 C147 C148 -1.7(8) . . . . ?
C145 C146 C149 N12 -178.4(4) . . . . ?
C146 C147 C148 C143 2.0(8) . . . . ?
C147 C146 C149 N12 2.8(7) . . . . ?
C148 C143 C144 C145 -1.2(7) . . . . ?
C149 N12 C150 C151 -55.2(6) . . . . ?
C149 N12 C150 C155 129.3(4) . . . . ?
C149 C146 C147 C148 177.1(5) . . . . ?
C150 N12 C149 C146 -178.8(4) . . . . ?
C150 C151 C152 C153 1.6(6) . . . . ?
C150 C155 C156 C157 -177.2(4) . . . . ?
C151 C150 C155 C154 4.1(6) . . . . ?
C151 C150 C155 C156 -179.7(4) . . . . ?
C151 C152 C153 C154 -0.7(6) . . . . ?
C152 C153 C154 C155 1.6(5) . . . . ?
C152 C153 C154 C159 -178.9(4) . . . . ?
C153 C154 C155 C150 -3.3(5) . . . . ?
C153 C154 C155 C156 -179.5(3) . . . . ?
C153 C154 C159 C158 179.5(4) . . . . ?
C154 C155 C156 C157 -1.1(6) . . . . ?
C155 C150 C151 C152 -3.3(6) . . . . ?
C155 C154 C159 C158 -1.0(5) . . . . ?
C155 C156 C157 C158 1.2(6) . . . . ?
C155 C156 C157 C163 177.8(4) . . . . ?
C156 C157 C158 C159 -1.2(5) . . . . ?
C156 C157 C158 C160 179.2(3) . . . . ?
C156 C157 C163 N11 3.6(5) . . . . ?
C156 C157 C163 C162 -179.9(4) . . . . ?
C157 C158 C159 C154 1.1(5) . . . . ?
C157 C158 C160 C161 -1.6(5) . . . . ?
C158 C157 C163 N11 -179.8(3) . . . . ?
C158 C157 C163 C162 -3.3(5) . . . . ?
C158 C160 C161 C162 1.3(6) . . . . ?
C159 C154 C155 C150 177.2(3) . . . . ?
C159 C154 C155 C156 1.0(5) . . . . ?
C159 C158 C160 C161 178.8(4) . . . . ?
C160 C158 C159 C154 -179.3(3) . . . . ?
C160 C161 C162 C163 -2.0(6) . . . . ?
C161 C162 C163 N11 179.2(4) . . . . ?
C161 C162 C163 C157 3.0(6) . . . . ?
C163 N11 C164 C165 -179.6(4) . . . . ?
C163 C157 C158 C159 -177.8(3) . . . . ?
C163 C157 C158 C160 2.6(5) . . . . ?
C164 N11 C163 C157 -136.4(4) . . . . ?
C164 N11 C163 C162 47.2(6) . . . . ?
C164 C165 C166 C167 -177.0(4) . . . . ?
C164 C165 C170 C169 177.9(4) . . . . ?
C165 C166 C167 C168 -2.2(7) . . . . ?
C166 C165 C170 C169 -1.8(7) . . . . ?
C166 C167 C168 N13 179.7(4) . . . . ?
C166 C167 C168 C169 0.6(6) . . . . ?
C167 C168 C169 C170 0.3(7) . . . . ?
C168 N13 C103 C102 38.1(6) . . . . ?
C168 N13 C103 C104 -141.3(4) . . . . ?
C168 N13 C113 C114 -143.1(4) . . . . ?
C168 N13 C113 C118 36.0(6) . . . . ?
C168 C169 C170 C165 0.3(7) . . . . ?
C170 C165 C166 C167 2.8(7) . . . . ?
N5 C64 C65 C66 177.6(4) . . . . ?
N5 C64 C69 C68 -178.0(3) . . . . ?
N5 C64 C69 C70 2.4(5) . . . . ?
N6 C72 C73 C74 -175.9(4) . . . . ?
N6 C78 C79 C80 -1.8(6) . . . . ?
N6 C78 C79 C84 176.1(4) . . . . ?
C6 C1 C2 C3 -0.1(6) . . . . ?
C6 C7 C8 C9 2.9(6) . . . . ?
C6 C7 C8 C14 -179.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cu_lijiaji_20240515_0m_a_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2kr3dv
_database_code_depnum_ccdc_archive 'CCDC 2375697'
loop_
_audit_author_name
_audit_author_address
'Yanping Yang'
;Shanghai University of Engineering Science
China
;
_audit_update_record             
;
2025-04-01 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V113 by Daniel Kratzert, Freiburg 2025,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        TNCA
_chemical_name_common            ?
_chemical_formula_sum            'C84 H54 N8'
_chemical_formula_moiety         'C84 H54 N8'
_chemical_formula_weight         1175.35
_chemical_melting_point          ?
_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                   23.0146(5)
_cell_length_b                   9.9226(2)
_cell_length_c                   36.4335(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.3290(10)
_cell_angle_gamma                90
_cell_volume                     8284.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    184(2)
_cell_measurement_reflns_used    18.6088
_cell_measurement_theta_min      4.749
_cell_measurement_theta_max      96.080
_exptl_crystal_description       Needle
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.942
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6713
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      184(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            148146
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_av_R_equivalents  0.1351
_diffrn_reflns_theta_min         3.858
_diffrn_reflns_theta_max         68.627
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       44
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15218
_reflns_number_gt                7917
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 BIS 8.5.0.27 Release/2023-03-20 && APEX5 2023.9-2'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    shelxle
_computing_publication_material  SHELXL2019
_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)+(0.1365P)²+0.0497P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         15218
_refine_ls_number_parameters     983
_refine_ls_number_restraints     1214
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.2502
_refine_ls_wR_factor_gt          0.2089
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
N N 0.0311 0.0180 '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'

_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_
_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 0.87845(11) 0.5231(3) 0.56466(8) 0.0803(7) Uani 1 1 d . U . . .
N2 N 0.94530(11) 0.0147(3) 0.55145(8) 0.0783(7) Uani 1 1 d . U . . .
N3 N 0.53679(12) 0.0281(4) 0.44326(8) 0.0926(9) Uani 1 1 d D U . . .
N5 N 0.85185(11) 0.3002(3) 0.30015(7) 0.0728(7) Uani 1 1 d . U . . .
N6 N 0.80643(12) 0.6666(3) 0.30090(8) 0.0808(7) Uani 1 1 d . U . . .
N92 N 0.72088(10) 0.6035(2) 0.43890(6) 0.0621(6) Uani 1 1 d . U . . .
N93 N 0.77829(10) 0.0670(2) 0.42940(7) 0.0655(6) Uani 1 1 d . U . . .
C1 C 0.3575(3) 0.4510(8) 0.4263(3) 0.079(2) Uani 0.475(6) 1 d D U P A 1
H1 H 0.368691 0.542151 0.423153 0.095 Uiso 0.475(6) 1 calc R U P A 1
C2 C 0.2963(3) 0.4156(8) 0.4243(3) 0.087(2) Uani 0.475(6) 1 d D U P A 1
H2 H 0.267045 0.482096 0.418948 0.105 Uiso 0.475(6) 1 calc R U P A 1
C3 C 0.2815(4) 0.2862(9) 0.4303(3) 0.081(2) Uani 0.475(6) 1 d D U P A 1
H3 H 0.241176 0.264720 0.429677 0.098 Uiso 0.475(6) 1 calc R U P A 1
C4 C 0.3226(4) 0.1802(9) 0.4375(3) 0.069(2) Uani 0.475(6) 1 d D U P A 1
C5 C 0.3830(3) 0.2188(9) 0.4393(3) 0.064(2) Uani 0.475(6) 1 d D U P A 1
C6 C 0.3988(3) 0.3551(8) 0.4327(3) 0.0679(19) Uani 0.475(6) 1 d D U P A 1
C7 C 0.3081(4) 0.0473(10) 0.4442(4) 0.073(3) Uani 0.475(6) 1 d D U P A 1
H7 H 0.267932 0.024263 0.443636 0.087 Uiso 0.475(6) 1 calc R U P A 1
C8 C 0.3487(4) -0.0523(11) 0.4515(4) 0.066(2) Uani 0.475(6) 1 d D U P A 1
C9 C 0.4091(4) -0.0150(10) 0.4533(4) 0.067(2) Uani 0.475(6) 1 d D U P A 1
C10 C 0.4240(4) 0.1187(10) 0.4478(3) 0.062(2) Uani 0.475(6) 1 d D U P A 1
H10 H 0.464164 0.142561 0.449962 0.075 Uiso 0.475(6) 1 calc R U P A 1
C11 C 0.4525(4) -0.1179(11) 0.4609(4) 0.077(3) Uani 0.475(6) 1 d D U P A 1
C12 C 0.4361(4) -0.2436(10) 0.4697(3) 0.076(2) Uani 0.475(6) 1 d D U P A 1
H12 H 0.465170 -0.309655 0.476271 0.092 Uiso 0.475(6) 1 calc R U P A 1
C13 C 0.3761(4) -0.2790(10) 0.4694(4) 0.080(3) Uani 0.475(6) 1 d D U P A 1
H13 H 0.365299 -0.367657 0.475882 0.096 Uiso 0.475(6) 1 calc R U P A 1
C14 C 0.3346(4) -0.1860(11) 0.4598(4) 0.071(3) Uani 0.475(6) 1 d D U P A 1
H14 H 0.294748 -0.211694 0.458556 0.086 Uiso 0.475(6) 1 calc R U P A 1
N7 N 0.4831(3) 0.5009(8) 0.44676(17) 0.0672(17) Uani 0.475(6) 1 d D U P A 1
C85 C 0.4616(4) 0.3917(8) 0.4330(3) 0.070(2) Uani 0.475(6) 1 d D U P A 1
H85 H 0.486937 0.330368 0.422370 0.084 Uiso 0.475(6) 1 calc R U P A 1
C21 C 0.5123(3) -0.0847(10) 0.4529(3) 0.093(3) Uani 0.475(6) 1 d D U P A 1
H21 H 0.538265 -0.159196 0.455059 0.111 Uiso 0.475(6) 1 calc DR U P A 1
C1A C 0.3421(3) 0.4837(8) 0.4026(2) 0.088(2) Uani 0.525(6) 1 d D U P A 2
H1A H 0.351155 0.571153 0.394195 0.106 Uiso 0.525(6) 1 calc R U P A 2
C2A C 0.2821(3) 0.4413(9) 0.4006(3) 0.100(2) Uani 0.525(6) 1 d D U P A 2
H2A H 0.251708 0.499400 0.390843 0.120 Uiso 0.525(6) 1 calc R U P A 2
C3A C 0.2701(3) 0.3177(9) 0.4128(3) 0.093(2) Uani 0.525(6) 1 d D U P A 2
H3A H 0.230424 0.291147 0.412493 0.111 Uiso 0.525(6) 1 calc R U P A 2
C4A C 0.3146(3) 0.2239(10) 0.4263(3) 0.077(2) Uani 0.525(6) 1 d D U P A 2
C5A C 0.3745(3) 0.2676(9) 0.4277(2) 0.071(2) Uani 0.525(6) 1 d D U P A 2
C6A C 0.3863(3) 0.4014(8) 0.4164(2) 0.0739(18) Uani 0.525(6) 1 d D U P A 2
C7A C 0.3025(4) 0.0938(11) 0.4363(4) 0.081(3) Uani 0.525(6) 1 d D U P A 2
H7A H 0.262782 0.066988 0.435586 0.097 Uiso 0.525(6) 1 calc R U P A 2
C8A C 0.3446(3) 0.0009(11) 0.4473(3) 0.071(2) Uani 0.525(6) 1 d D U P A 2
C9A C 0.4054(3) 0.0385(10) 0.4480(3) 0.069(2) Uani 0.525(6) 1 d D U P A 2
C10A C 0.4167(3) 0.1714(10) 0.4386(2) 0.065(2) Uani 0.525(6) 1 d D U P A 2
H10A H 0.456373 0.198567 0.439611 0.079 Uiso 0.525(6) 1 calc R U P A 2
C11A C 0.4477(4) -0.0633(11) 0.4591(4) 0.083(2) Uani 0.525(6) 1 d D U P A 2
C12A C 0.4282(4) -0.1847(10) 0.4707(3) 0.084(2) Uani 0.525(6) 1 d D U P A 2
H12A H 0.456576 -0.249103 0.479741 0.101 Uiso 0.525(6) 1 calc R U P A 2
C13A C 0.3689(4) -0.2212(10) 0.4701(3) 0.083(3) Uani 0.525(6) 1 d D U P A 2
H13A H 0.357686 -0.307103 0.478549 0.100 Uiso 0.525(6) 1 calc R U P A 2
C14A C 0.3287(4) -0.1305(11) 0.4573(3) 0.076(2) Uani 0.525(6) 1 d D U P A 2
H14A H 0.288647 -0.155354 0.454847 0.092 Uiso 0.525(6) 1 calc R U P A 2
N7A N 0.4873(3) 0.4237(8) 0.44181(19) 0.0661(18) Uani 0.525(6) 1 d D U P A 2
C85A C 0.4455(2) 0.4605(8) 0.41831(17) 0.0699(17) Uani 0.525(6) 1 d D U P A 2
H85A H 0.452902 0.529326 0.401222 0.084 Uiso 0.525(6) 1 calc R U P A 2
C21A C 0.5125(4) -0.0602(10) 0.4619(3) 0.091(3) Uani 0.525(6) 1 d D U P A 2
H21A H 0.535064 -0.122307 0.477140 0.109 Uiso 0.525(6) 1 calc R U P A 2
C15 C 0.59830(14) 0.0320(4) 0.44189(9) 0.0790(9) Uani 1 1 d . U . . .
C16 C 0.62009(14) 0.1464(4) 0.42596(9) 0.0820(9) Uani 1 1 d . U . . .
H16 H 0.594163 0.216942 0.417749 0.098 Uiso 1 1 calc R U . . .
C17 C 0.67891(14) 0.1589(3) 0.42190(8) 0.0736(8) Uani 1 1 d . U . . .
H17 H 0.692931 0.237596 0.410771 0.088 Uiso 1 1 calc R U . . .
C18 C 0.71749(12) 0.0584(3) 0.43382(8) 0.0653(7) Uani 1 1 d . U . . .
C19 C 0.69570(14) -0.0533(3) 0.45087(10) 0.0821(9) Uani 1 1 d . U . . .
H19 H 0.721829 -0.122296 0.459941 0.098 Uiso 1 1 calc R U . . .
C20 C 0.63783(14) -0.0664(4) 0.45491(11) 0.0860(10) Uani 1 1 d . U . . .
H20 H 0.624271 -0.143913 0.466805 0.103 Uiso 1 1 calc DR U . . .
C22 C 0.81917(12) 0.0478(3) 0.46032(8) 0.0626(7) Uani 1 1 d . U . . .
C23 C 0.87369(13) -0.0090(3) 0.45647(9) 0.0693(8) Uani 1 1 d . U . . .
H23 H 0.883161 -0.038647 0.432955 0.083 Uiso 1 1 calc R U . . .
C24 C 0.91379(13) -0.0222(3) 0.48670(9) 0.0712(8) Uani 1 1 d . U . . .
H24 H 0.950731 -0.061494 0.483796 0.085 Uiso 1 1 calc R U . . .
C25 C 0.90138(12) 0.0204(3) 0.52114(9) 0.0678(7) Uani 1 1 d . U . . .
C26 C 0.84570(13) 0.0696(3) 0.52538(9) 0.0750(8) Uani 1 1 d . U . . .
H26 H 0.835302 0.093099 0.549179 0.090 Uiso 1 1 calc R U . . .
C27 C 0.80559(13) 0.0841(3) 0.49497(8) 0.0719(8) Uani 1 1 d . U . . .
H27 H 0.768039 0.119771 0.498039 0.086 Uiso 1 1 calc R U . . .
C28 C 0.79679(12) 0.1233(3) 0.39630(8) 0.0653(7) Uani 1 1 d . U . . .
C29 C 0.84267(15) 0.2170(3) 0.39816(9) 0.0753(8) Uani 1 1 d . U . . .
H29 H 0.861715 0.241561 0.421449 0.090 Uiso 1 1 calc R U . . .
C30 C 0.86035(15) 0.2736(3) 0.36644(9) 0.0771(8) Uani 1 1 d . U . . .
H30 H 0.890945 0.338257 0.368010 0.093 Uiso 1 1 calc R U . . .
C31 C 0.83359(13) 0.2365(3) 0.33230(9) 0.0700(8) Uani 1 1 d . U . . .
C32 C 0.78868(13) 0.1420(3) 0.33059(9) 0.0709(8) Uani 1 1 d . U . . .
H32 H 0.770201 0.115217 0.307332 0.085 Uiso 1 1 calc R U . . .
C33 C 0.77070(12) 0.0866(3) 0.36280(8) 0.0689(7) Uani 1 1 d . U . . .
H33 H 0.739914 0.022472 0.361335 0.083 Uiso 1 1 calc R U . . .
C34 C 0.94999(14) 0.1181(4) 0.57164(9) 0.0774(8) Uani 1 1 d . U . . .
H34 H 0.925345 0.192633 0.564902 0.093 Uiso 1 1 calc R U . . .
C35 C 0.99092(13) 0.1313(4) 0.60483(9) 0.0783(9) Uani 1 1 d . U . . .
C36 C 1.02468(15) 0.0249(4) 0.61728(10) 0.0871(10) Uani 1 1 d . U . . .
H36 H 1.022296 -0.057710 0.604056 0.105 Uiso 1 1 calc R U . . .
C37 C 1.06296(17) 0.0363(5) 0.64946(12) 0.1032(12) Uani 1 1 d . U . . .
H37 H 1.086797 -0.038307 0.657345 0.124 Uiso 1 1 calc R U . . .
C38 C 1.06653(17) 0.1498(5) 0.66918(12) 0.1057(12) Uani 1 1 d . U . . .
H38 H 1.091863 0.153396 0.691282 0.127 Uiso 1 1 calc R U . . .
C39 C 1.03298(14) 0.2659(4) 0.65768(10) 0.0891(10) Uani 1 1 d . U . . .
C40 C 0.99461(14) 0.2570(4) 0.62442(10) 0.0816(9) Uani 1 1 d . U . . .
C41 C 0.96361(14) 0.3729(4) 0.61194(10) 0.0811(9) Uani 1 1 d . U . . .
H41 H 0.939519 0.368222 0.589348 0.097 Uiso 1 1 calc R U . . .
C42 C 0.96668(14) 0.4931(4) 0.63111(10) 0.0827(9) Uani 1 1 d . U . . .
C43 C 1.00442(15) 0.4993(4) 0.66525(11) 0.0912(10) Uani 1 1 d . U . . .
C44 C 1.03587(15) 0.3871(4) 0.67670(11) 0.0942(11) Uani 1 1 d . U . . .
H44 H 1.060987 0.392729 0.698864 0.113 Uiso 1 1 calc R U . . .
C45 C 1.00740(18) 0.6218(5) 0.68523(13) 0.1049(12) Uani 1 1 d . U . . .
H45 H 1.030390 0.625628 0.708254 0.126 Uiso 1 1 calc R U . . .
C46 C 0.97879(19) 0.7324(5) 0.67268(14) 0.1130(14) Uani 1 1 d . U . . .
H46 H 0.982671 0.813767 0.686428 0.136 Uiso 1 1 calc R U . . .
C47 C 0.94318(18) 0.7288(4) 0.63938(13) 0.1053(12) Uani 1 1 d . U . . .
H47 H 0.923568 0.808574 0.630807 0.126 Uiso 1 1 calc R U . . .
C48 C 0.93577(15) 0.6130(4) 0.61874(11) 0.0873(10) Uani 1 1 d . U . . .
C49 C 0.89611(15) 0.6233(4) 0.58512(11) 0.0891(10) Uani 1 1 d . U . . .
H49 H 0.882368 0.710404 0.577848 0.107 Uiso 1 1 calc R U . . .
C50 C 0.84055(13) 0.5474(3) 0.53242(9) 0.0729(8) Uani 1 1 d . U . . .
C51 C 0.84311(13) 0.6607(3) 0.51044(10) 0.0766(8) Uani 1 1 d . U . . .
H51 H 0.872003 0.727362 0.516599 0.092 Uiso 1 1 calc R U . . .
C52 C 0.80430(13) 0.6776(3) 0.47980(9) 0.0723(8) Uani 1 1 d . U . . .
H52 H 0.806952 0.755421 0.464859 0.087 Uiso 1 1 calc R U . . .
C53 C 0.76104(12) 0.5820(3) 0.47032(8) 0.0641(7) Uani 1 1 d . U . . .
C54 C 0.76027(13) 0.4649(3) 0.49140(9) 0.0705(8) Uani 1 1 d . U . . .
H54 H 0.732341 0.396605 0.484772 0.085 Uiso 1 1 calc R U . . .
C55 C 0.79968(14) 0.4480(3) 0.52168(10) 0.0762(8) Uani 1 1 d . U . . .
H55 H 0.799104 0.367064 0.535573 0.091 Uiso 1 1 calc R U . . .
C57 C 0.74341(13) 0.6333(3) 0.40476(8) 0.0671(7) Uani 1 1 d . U . . .
C58 C 0.79460(15) 0.5722(4) 0.39629(10) 0.0906(11) Uani 1 1 d . U . . .
H58 H 0.815919 0.516580 0.414003 0.109 Uiso 1 1 calc R U . . .
C59 C 0.81465(17) 0.5918(4) 0.36228(10) 0.0950(11) Uani 1 1 d . U . . .
H59 H 0.850204 0.550717 0.356968 0.114 Uiso 1 1 calc R U . . .
C60 C 0.78470(14) 0.6685(3) 0.33623(9) 0.0750(8) Uani 1 1 d . U . . .
C61 C 0.73398(14) 0.7339(3) 0.34491(8) 0.0719(8) Uani 1 1 d . U . . .
H61 H 0.713129 0.789986 0.327104 0.086 Uiso 1 1 calc R U . . .
C62 C 0.71391(13) 0.7175(3) 0.37939(8) 0.0683(7) Uani 1 1 d . U . . .
H62 H 0.680021 0.764051 0.385454 0.082 Uiso 1 1 calc R U . . .
C63 C 0.66104(12) 0.5699(3) 0.43967(8) 0.0626(7) Uani 1 1 d . U . . .
C64 C 0.62734(13) 0.5261(3) 0.40873(9) 0.0721(8) Uani 1 1 d . U . . .
H64 H 0.644785 0.517804 0.386202 0.087 Uiso 1 1 calc R U . . .
C65 C 0.56955(13) 0.4940(3) 0.40934(9) 0.0715(8) Uani 1 1 d . U . . .
H65 H 0.547532 0.466137 0.387300 0.086 Uiso 1 1 calc R U . . .
C66 C 0.54306(14) 0.5019(4) 0.44172(9) 0.0820(9) Uani 1 1 d . U . . .
C67 C 0.57633(15) 0.5466(5) 0.47253(10) 0.1104(15) Uani 1 1 d . U . . .
H67 H 0.558795 0.553303 0.495053 0.133 Uiso 1 1 calc R U . . .
C68 C 0.63445(13) 0.5822(4) 0.47211(8) 0.0811(9) Uani 1 1 d . U . . .
H68 H 0.655881 0.614792 0.493851 0.097 Uiso 1 1 calc R U . . .
C69 C 0.79259(14) 0.7534(3) 0.27726(9) 0.0760(8) Uani 1 1 d . U . . .
H69 H 0.766393 0.822694 0.282915 0.091 Uiso 1 1 calc R U . . .
C70 C 0.81522(13) 0.7534(3) 0.24057(8) 0.0676(7) Uani 1 1 d . U . . .
C71 C 0.80626(15) 0.8706(3) 0.22086(9) 0.0757(8) Uani 1 1 d . U . . .
H71 H 0.784866 0.941431 0.230874 0.091 Uiso 1 1 calc R U . . .
C72 C 0.82774(15) 0.8893(4) 0.18631(9) 0.0783(9) Uani 1 1 d . U . . .
H72 H 0.820516 0.971451 0.173280 0.094 Uiso 1 1 calc R U . . .
C73 C 0.85836(15) 0.7912(3) 0.17181(8) 0.0756(8) Uani 1 1 d . U . . .
H73 H 0.874869 0.806954 0.149248 0.091 Uiso 1 1 calc R U . . .
C74 C 0.86671(13) 0.6637(3) 0.18954(8) 0.0689(8) Uani 1 1 d . U . . .
C75 C 0.84478(12) 0.6416(3) 0.22476(7) 0.0635(7) Uani 1 1 d . U . . .
C76 C 0.85134(12) 0.5134(3) 0.24068(8) 0.0641(7) Uani 1 1 d . U . . .
H76 H 0.837297 0.498521 0.264051 0.077 Uiso 1 1 calc R U . . .
C77 C 0.87754(12) 0.4072(3) 0.22366(7) 0.0642(7) Uani 1 1 d . U . . .
C78 C 0.89952(13) 0.4303(3) 0.18838(8) 0.0716(8) Uani 1 1 d . U . . .
C79 C 0.92579(15) 0.3235(4) 0.17014(9) 0.0829(9) Uani 1 1 d . U . . .
H79 H 0.941072 0.340533 0.147248 0.099 Uiso 1 1 calc R U . . .
C80 C 0.92961(16) 0.1983(4) 0.18451(9) 0.0860(9) Uani 1 1 d . U . . .
H80 H 0.947140 0.127717 0.171808 0.103 Uiso 1 1 calc R U . . .
C81 C 0.90713(15) 0.1732(4) 0.21884(9) 0.0804(9) Uani 1 1 d . U . . .
H81 H 0.909517 0.084483 0.228679 0.097 Uiso 1 1 calc R U . . .
C82 C 0.88197(13) 0.2729(3) 0.23842(8) 0.0682(7) Uani 1 1 d . U . . .
C83 C 0.86167(13) 0.2272(3) 0.27351(8) 0.0700(8) Uani 1 1 d . U . . .
H83 H 0.855447 0.133148 0.276118 0.084 Uiso 1 1 calc R U . . .
C84 C 0.89395(14) 0.5577(3) 0.17305(8) 0.0728(8) Uani 1 1 d . U . . .
H84 H 0.909483 0.573509 0.150170 0.087 Uiso 1 1 calc R U . . .


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 C49 1.286(4) . ?
N1 C50 1.417(4) . ?
N2 C34 1.262(4) . ?
N2 C25 1.427(4) . ?
N3 C21A 1.270(8) . ?
N3 C21 1.315(8) . ?
N3 C15 1.422(4) . ?
N5 C83 1.249(4) . ?
N5 C31 1.428(4) . ?
N6 C69 1.238(4) . ?
N6 C60 1.424(4) . ?
N92 C53 1.419(4) . ?
N92 C63 1.420(4) . ?
N92 C57 1.422(4) . ?
N93 C22 1.412(4) . ?
N93 C18 1.426(4) . ?
N93 C28 1.429(4) . ?
C1 C6 1.350(10) . ?
C1 C2 1.448(8) . ?
C2 C3 1.351(10) . ?
C3 C4 1.424(10) . ?
C4 C7 1.388(10) . ?
C4 C5 1.437(8) . ?
C5 C10 1.385(10) . ?
C5 C6 1.427(9) . ?
C6 C85 1.488(8) . ?
C7 C8 1.370(10) . ?
C8 C14 1.404(10) . ?
C8 C9 1.433(8) . ?
C9 C10 1.390(10) . ?
C9 C11 1.438(10) . ?
C11 C12 1.351(10) . ?
C11 C21 1.470(8) . ?
C12 C13 1.424(8) . ?
C13 C14 1.351(10) . ?
N7 C85 1.275(7) . ?
N7 C66 1.409(7) . ?
C1A C6A 1.363(9) . ?
C1A C2A 1.439(8) . ?
C2A C3A 1.341(10) . ?
C3A C4A 1.436(10) . ?
C4A C7A 1.377(10) . ?
C4A C5A 1.442(7) . ?
C5A C10A 1.393(9) . ?
C5A C6A 1.425(9) . ?
C6A C85A 1.478(7) . ?
C7A C8A 1.370(10) . ?
C8A C14A 1.412(9) . ?
C8A C9A 1.446(8) . ?
C9A C10A 1.393(10) . ?
C9A C11A 1.435(10) . ?
C11A C12A 1.366(10) . ?
C11A C21A 1.486(8) . ?
C12A C13A 1.412(8) . ?
C13A C14A 1.343(10) . ?
N7A C85A 1.280(7) . ?
N7A C66 1.499(8) . ?
C15 C20 1.388(5) . ?
C15 C16 1.389(5) . ?
C16 C17 1.381(4) . ?
C17 C18 1.378(4) . ?
C18 C19 1.387(4) . ?
C19 C20 1.360(4) . ?
C22 C27 1.377(4) . ?
C22 C23 1.395(4) . ?
C23 C24 1.376(4) . ?
C24 C25 1.379(4) . ?
C25 C26 1.393(4) . ?
C26 C27 1.382(4) . ?
C28 C33 1.359(4) . ?
C28 C29 1.403(4) . ?
C29 C30 1.380(4) . ?
C30 C31 1.386(4) . ?
C31 C32 1.392(4) . ?
C32 C33 1.393(4) . ?
C34 C35 1.468(5) . ?
C35 C36 1.363(5) . ?
C35 C40 1.436(5) . ?
C36 C37 1.404(5) . ?
C37 C38 1.334(6) . ?
C38 C39 1.428(6) . ?
C39 C44 1.386(5) . ?
C39 C40 1.434(5) . ?
C40 C41 1.406(5) . ?
C41 C42 1.381(5) . ?
C42 C48 1.437(5) . ?
C42 C43 1.451(5) . ?
C43 C44 1.372(5) . ?
C43 C45 1.415(6) . ?
C45 C46 1.338(6) . ?
C46 C47 1.400(6) . ?
C47 C48 1.375(5) . ?
C48 C49 1.462(5) . ?
C50 C51 1.385(4) . ?
C50 C55 1.394(4) . ?
C51 C52 1.374(5) . ?
C52 C53 1.395(4) . ?
C53 C54 1.393(4) . ?
C54 C55 1.372(4) . ?
C57 C62 1.378(4) . ?
C57 C58 1.385(4) . ?
C58 C59 1.375(5) . ?
C59 C60 1.354(5) . ?
C60 C61 1.397(4) . ?
C61 C62 1.388(4) . ?
C63 C64 1.378(4) . ?
C63 C68 1.386(4) . ?
C64 C65 1.370(4) . ?
C65 C66 1.380(4) . ?
C66 C67 1.372(5) . ?
C67 C68 1.385(5) . ?
C69 C70 1.479(4) . ?
C70 C71 1.373(4) . ?
C70 C75 1.448(4) . ?
C71 C72 1.407(4) . ?
C72 C73 1.339(5) . ?
C73 C74 1.426(4) . ?
C74 C84 1.389(4) . ?
C74 C75 1.439(4) . ?
C75 C76 1.401(4) . ?
C76 C77 1.389(4) . ?
C77 C82 1.437(4) . ?
C77 C78 1.443(4) . ?
C78 C84 1.383(4) . ?
C78 C79 1.416(5) . ?
C79 C80 1.348(5) . ?
C80 C81 1.419(5) . ?
C81 C82 1.378(4) . ?
C82 C83 1.473(4) . ?

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
C49 N1 C50 119.1(3) . . ?
C34 N2 C25 115.8(3) . . ?
C21A N3 C15 121.8(5) . . ?
C21 N3 C15 119.1(5) . . ?
C83 N5 C31 118.0(3) . . ?
C69 N6 C60 122.0(3) . . ?
C53 N92 C63 120.6(2) . . ?
C53 N92 C57 118.3(2) . . ?
C63 N92 C57 119.9(2) . . ?
C22 N93 C18 119.3(2) . . ?
C22 N93 C28 119.8(2) . . ?
C18 N93 C28 119.4(2) . . ?
C6 C1 C2 120.3(7) . . ?
C3 C2 C1 118.8(8) . . ?
C2 C3 C4 123.9(7) . . ?
C7 C4 C3 124.5(7) . . ?
C7 C4 C5 119.6(8) . . ?
C3 C4 C5 115.8(8) . . ?
C10 C5 C6 122.5(6) . . ?
C10 C5 C4 117.1(7) . . ?
C6 C5 C4 120.4(8) . . ?
C1 C6 C5 120.7(6) . . ?
C1 C6 C85 119.8(7) . . ?
C5 C6 C85 119.5(7) . . ?
C8 C7 C4 123.2(7) . . ?
C7 C8 C14 123.8(7) . . ?
C7 C8 C9 117.7(8) . . ?
C14 C8 C9 118.4(8) . . ?
C10 C9 C8 119.4(8) . . ?
C10 C9 C11 121.9(7) . . ?
C8 C9 C11 118.6(8) . . ?
C5 C10 C9 123.0(7) . . ?
C12 C11 C9 119.8(7) . . ?
C12 C11 C21 122.8(8) . . ?
C9 C11 C21 116.7(8) . . ?
C11 C12 C13 121.2(8) . . ?
C14 C13 C12 119.7(8) . . ?
C13 C14 C8 122.0(7) . . ?
C85 N7 C66 107.7(6) . . ?
N7 C85 C6 123.5(7) . . ?
N3 C21 C11 132.6(9) . . ?
C6A C1A C2A 121.6(7) . . ?
C3A C2A C1A 118.4(7) . . ?
C2A C3A C4A 123.0(7) . . ?
C7A C4A C3A 123.0(6) . . ?
C7A C4A C5A 119.2(8) . . ?
C3A C4A C5A 117.8(8) . . ?
C10A C5A C6A 125.0(6) . . ?
C10A C5A C4A 116.3(8) . . ?
C6A C5A C4A 118.6(8) . . ?
C1A C6A C5A 120.5(6) . . ?
C1A C6A C85A 115.6(7) . . ?
C5A C6A C85A 123.8(7) . . ?
C8A C7A C4A 123.6(7) . . ?
C7A C8A C14A 120.2(7) . . ?
C7A C8A C9A 119.3(8) . . ?
C14A C8A C9A 120.5(8) . . ?
C10A C9A C11A 126.8(6) . . ?
C10A C9A C8A 116.2(8) . . ?
C11A C9A C8A 117.0(8) . . ?
C9A C10A C5A 125.3(6) . . ?
C12A C11A C9A 118.3(6) . . ?
C12A C11A C21A 110.7(8) . . ?
C9A C11A C21A 130.9(8) . . ?
C11A C12A C13A 124.5(8) . . ?
C14A C13A C12A 117.9(8) . . ?
C13A C14A C8A 121.4(7) . . ?
C85A N7A C66 116.2(6) . . ?
N7A C85A C6A 123.4(7) . . ?
N3 C21A C11A 117.8(9) . . ?
C20 C15 C16 117.8(3) . . ?
C20 C15 N3 126.3(3) . . ?
C16 C15 N3 115.9(3) . . ?
C17 C16 C15 120.9(3) . . ?
C18 C17 C16 120.7(3) . . ?
C17 C18 C19 118.1(3) . . ?
C17 C18 N93 122.1(3) . . ?
C19 C18 N93 119.9(3) . . ?
C20 C19 C18 121.5(3) . . ?
C19 C20 C15 120.9(3) . . ?
C27 C22 C23 118.8(3) . . ?
C27 C22 N93 120.3(3) . . ?
C23 C22 N93 120.9(3) . . ?
C24 C23 C22 120.1(3) . . ?
C23 C24 C25 121.3(3) . . ?
C24 C25 C26 118.6(3) . . ?
C24 C25 N2 120.0(3) . . ?
C26 C25 N2 121.4(3) . . ?
C27 C26 C25 120.0(3) . . ?
C22 C27 C26 121.1(3) . . ?
C33 C28 C29 119.3(3) . . ?
C33 C28 N93 120.8(3) . . ?
C29 C28 N93 120.0(3) . . ?
C30 C29 C28 120.6(3) . . ?
C29 C30 C31 120.1(3) . . ?
C30 C31 C32 119.0(3) . . ?
C30 C31 N5 118.6(3) . . ?
C32 C31 N5 122.4(3) . . ?
C31 C32 C33 120.4(3) . . ?
C28 C33 C32 120.6(3) . . ?
N2 C34 C35 124.5(3) . . ?
C36 C35 C40 120.1(3) . . ?
C36 C35 C34 120.5(3) . . ?
C40 C35 C34 119.4(3) . . ?
C35 C36 C37 120.6(4) . . ?
C38 C37 C36 121.3(4) . . ?
C37 C38 C39 121.2(4) . . ?
C44 C39 C38 123.6(4) . . ?
C44 C39 C40 118.3(3) . . ?
C38 C39 C40 118.1(4) . . ?
C41 C40 C39 118.4(4) . . ?
C41 C40 C35 123.0(3) . . ?
C39 C40 C35 118.5(3) . . ?
C42 C41 C40 122.9(3) . . ?
C41 C42 C48 123.8(3) . . ?
C41 C42 C43 118.0(3) . . ?
C48 C42 C43 118.2(3) . . ?
C44 C43 C45 122.8(4) . . ?
C44 C43 C42 118.9(4) . . ?
C45 C43 C42 118.3(4) . . ?
C43 C44 C39 123.5(4) . . ?
C46 C45 C43 122.0(4) . . ?
C45 C46 C47 120.3(4) . . ?
C48 C47 C46 121.9(4) . . ?
C47 C48 C42 119.2(4) . . ?
C47 C48 C49 115.9(4) . . ?
C42 C48 C49 124.9(3) . . ?
N1 C49 C48 124.9(3) . . ?
C51 C50 C55 118.4(3) . . ?
C51 C50 N1 124.2(3) . . ?
C55 C50 N1 117.4(3) . . ?
C52 C51 C50 120.7(3) . . ?
C51 C52 C53 120.9(3) . . ?
C54 C53 C52 118.4(3) . . ?
C54 C53 N92 121.9(3) . . ?
C52 C53 N92 119.6(3) . . ?
C55 C54 C53 120.3(3) . . ?
C54 C55 C50 121.2(3) . . ?
C62 C57 C58 119.5(3) . . ?
C62 C57 N92 121.1(3) . . ?
C58 C57 N92 119.4(3) . . ?
C59 C58 C57 120.1(3) . . ?
C60 C59 C58 121.3(3) . . ?
C59 C60 C61 119.0(3) . . ?
C59 C60 N6 115.3(3) . . ?
C61 C60 N6 125.6(3) . . ?
C62 C61 C60 120.4(3) . . ?
C57 C62 C61 119.6(3) . . ?
C64 C63 C68 117.8(3) . . ?
C64 C63 N92 122.1(2) . . ?
C68 C63 N92 120.1(3) . . ?
C65 C64 C63 122.2(3) . . ?
C64 C65 C66 120.5(3) . . ?
C67 C66 C65 117.4(3) . . ?
C67 C66 N7 112.0(4) . . ?
C65 C66 N7 128.8(4) . . ?
C67 C66 N7A 125.3(4) . . ?
C65 C66 N7A 114.7(4) . . ?
C66 C67 C68 122.7(3) . . ?
C67 C68 C63 119.3(3) . . ?
N6 C69 C70 122.6(3) . . ?
C71 C70 C75 119.6(3) . . ?
C71 C70 C69 115.1(3) . . ?
C75 C70 C69 125.3(3) . . ?
C70 C71 C72 122.1(3) . . ?
C73 C72 C71 119.9(3) . . ?
C72 C73 C74 121.4(3) . . ?
C84 C74 C73 121.5(3) . . ?
C84 C74 C75 118.7(3) . . ?
C73 C74 C75 119.7(3) . . ?
C76 C75 C74 118.3(3) . . ?
C76 C75 C70 124.6(2) . . ?
C74 C75 C70 117.1(3) . . ?
C77 C76 C75 122.6(3) . . ?
C76 C77 C82 123.7(3) . . ?
C76 C77 C78 118.6(3) . . ?
C82 C77 C78 117.6(3) . . ?
C84 C78 C79 121.5(3) . . ?
C84 C78 C77 118.6(3) . . ?
C79 C78 C77 119.9(3) . . ?
C80 C79 C78 121.5(3) . . ?
C79 C80 C81 119.2(3) . . ?
C82 C81 C80 122.3(3) . . ?
C81 C82 C77 119.4(3) . . ?
C81 C82 C83 114.2(3) . . ?
C77 C82 C83 126.4(3) . . ?
N5 C83 C82 126.2(3) . . ?
C78 C84 C74 123.1(3) . . ?

