# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2325120'
loop_
_audit_author_name
_audit_author_address
'Olivier Jeannin'
;Universite de Rennes
France
;
_audit_update_record             
;
2024-01-12 deposited with the CCDC.	2024-07-08 downloaded from the CCDC.
;

_audit_creation_date             2023-02-10T14:34:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C68 H42 N8'
_chemical_formula_moiety         'C68 H42 N8'
_chemical_formula_weight         971.09

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.8187(10)
_cell_length_b                   13.8355(18)
_cell_length_c                   43.715(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4728.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      24.51
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2024

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_T_max  0.998

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 CMOS-PHOTON70
_diffrn_orient_matrix_ub_11      0.005041
_diffrn_orient_matrix_ub_12      0.037485
_diffrn_orient_matrix_ub_13      0.019538
_diffrn_orient_matrix_ub_21      -0.038607
_diffrn_orient_matrix_ub_22      -0.058447
_diffrn_orient_matrix_ub_23      0.011551
_diffrn_orient_matrix_ub_31      0.121829
_diffrn_orient_matrix_ub_32      -0.020073
_diffrn_orient_matrix_ub_33      0.002852
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_number            74326
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_theta_min         2.375
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_coverage         0.778
_reflns_number_total             10792
_reflns_number_gt                7861
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+2.9381P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10792
_refine_ls_number_parameters     686
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0744
_refine_ls_wR_factor_ref         0.1466
_refine_ls_wR_factor_gt          0.1356
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0(4)
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.057

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 2.0413(6) 0.5463(3) 0.93416(10) 0.0323(11) Uani 1 1 d . . . . .
C2 C 2.1146(7) 0.5560(4) 0.96301(11) 0.0422(13) Uani 1 1 d . . . . .
H2 H 2.0649 0.5967 0.9781 0.051 Uiso 1 1 calc R U . . .
C3 C 2.2613(7) 0.5049(4) 0.96891(12) 0.0434(13) Uani 1 1 d . . . . .
H3 H 2.3139 0.5114 0.9884 0.052 Uiso 1 1 calc R U . . .
C4 C 2.3366(7) 0.4434(4) 0.94730(12) 0.0390(12) Uani 1 1 d . . . . .
H4 H 2.4359 0.4073 0.9524 0.047 Uiso 1 1 calc R U . . .
C5 C 2.2649(6) 0.4359(3) 0.91846(11) 0.0340(11) Uani 1 1 d . . . . .
H5 H 2.317 0.3966 0.9033 0.041 Uiso 1 1 calc R U . . .
C6 C 2.1153(6) 0.4867(3) 0.91203(10) 0.0279(10) Uani 1 1 d . . . . .
C7 C 2.0030(6) 0.4880(3) 0.88569(10) 0.0258(10) Uani 1 1 d . . . . .
C8 C 2.0166(6) 0.4483(3) 0.85668(10) 0.0284(11) Uani 1 1 d . . . . .
H8 H 2.1153 0.4127 0.8509 0.034 Uiso 1 1 calc R U . . .
C9 C 1.8831(6) 0.4618(3) 0.83628(10) 0.0266(10) Uani 1 1 d . . . . .
H9 H 1.8924 0.4353 0.8163 0.032 Uiso 1 1 calc R U . . .
C10 C 1.7343(6) 0.5133(3) 0.84407(9) 0.0228(10) Uani 1 1 d . . . . .
C11 C 1.7249(6) 0.5568(3) 0.87287(9) 0.0273(10) Uani 1 1 d . . . . .
H11 H 1.6276 0.5937 0.8786 0.033 Uiso 1 1 calc R U . . .
C12 C 1.8615(6) 0.5449(3) 0.89305(10) 0.0267(10) Uani 1 1 d . . . . .
C13 C 1.7798(6) 0.6525(4) 0.93696(10) 0.0309(11) Uani 1 1 d . . . . .
C14 C 1.6017(6) 0.6430(3) 0.93611(10) 0.0313(11) Uani 1 1 d . . . . .
H14 H 1.5497 0.5884 0.9268 0.038 Uiso 1 1 calc R U . . .
C15 C 1.5035(7) 0.7147(4) 0.94901(10) 0.0365(12) Uani 1 1 d . . . . .
H15 H 1.3823 0.7105 0.9485 0.044 Uiso 1 1 calc R U . . .
C16 C 1.5829(7) 0.7931(4) 0.96276(11) 0.0442(13) Uani 1 1 d . . . . .
H16 H 1.5183 0.8446 0.9713 0.053 Uiso 1 1 calc R U . . .
C17 C 1.7587(8) 0.7934(4) 0.96351(12) 0.0487(15) Uani 1 1 d . . . . .
H17 H 1.813 0.8456 0.9738 0.058 Uiso 1 1 calc R U . . .
C18 C 1.3110(6) 0.5796(3) 0.80783(9) 0.0226(9) Uani 1 1 d . . . . .
C19 C 1.4532(6) 0.5831(3) 0.82684(9) 0.0233(10) Uani 1 1 d . . . . .
H19 H 1.4604 0.6305 0.8425 0.028 Uiso 1 1 calc R U . . .
C20 C 1.5854(6) 0.5166(3) 0.82282(9) 0.0224(9) Uani 1 1 d . . . . .
C21 C 1.5725(6) 0.4484(3) 0.79883(9) 0.0247(10) Uani 1 1 d . . . . .
H21 H 1.6617 0.4027 0.7959 0.03 Uiso 1 1 calc R U . . .
C22 C 1.4317(6) 0.4470(3) 0.77948(9) 0.0227(9) Uani 1 1 d . . . . .
H22 H 1.4269 0.4019 0.7631 0.027 Uiso 1 1 calc R U . . .
C23 C 1.2982(6) 0.5112(3) 0.78401(9) 0.0222(9) Uani 1 1 d . . . . .
C24 C 1.1386(6) 0.5284(3) 0.76859(9) 0.0225(10) Uani 1 1 d . . . . .
C25 C 1.0529(6) 0.4824(3) 0.74470(9) 0.0258(10) Uani 1 1 d . . . . .
H25 H 1.1049 0.43 0.7342 0.031 Uiso 1 1 calc R U . . .
C26 C 0.8928(6) 0.5137(3) 0.73657(9) 0.0262(10) Uani 1 1 d . . . . .
H26 H 0.8339 0.4805 0.7207 0.031 Uiso 1 1 calc R U . . .
C27 C 0.8115(6) 0.5933(3) 0.75079(9) 0.0228(9) Uani 1 1 d . . . . .
C28 C 0.8986(6) 0.6404(3) 0.77419(9) 0.0256(10) Uani 1 1 d . . . . .
H28 H 0.8488 0.6949 0.784 0.031 Uiso 1 1 calc R U . . .
C29 C 1.0582(6) 0.6075(3) 0.78316(9) 0.0225(9) Uani 1 1 d . . . . .
C30 C 1.1300(5) 0.7149(3) 0.82756(10) 0.0236(9) Uani 1 1 d . . . . .
C31 C 1.1545(6) 0.7003(3) 0.85861(9) 0.0271(10) Uani 1 1 d . . . . .
H31 H 1.1944 0.6402 0.8663 0.033 Uiso 1 1 calc R U . . .
C32 C 1.1189(6) 0.7763(4) 0.87796(10) 0.0361(12) Uani 1 1 d . . . . .
H32 H 1.1318 0.7686 0.8994 0.043 Uiso 1 1 calc R U . . .
C33 C 1.0645(7) 0.8636(4) 0.86621(11) 0.0391(12) Uani 1 1 d . . . . .
H33 H 1.0422 0.9171 0.8792 0.047 Uiso 1 1 calc R U . . .
C34 C 1.0436(7) 0.8707(3) 0.83501(11) 0.0353(12) Uani 1 1 d . . . . .
H34 H 1.0048 0.9305 0.8269 0.042 Uiso 1 1 calc R U . . .
C35 C 0.3981(6) 0.6142(3) 0.70670(9) 0.0240(10) Uani 1 1 d . . . . .
C36 C 0.5586(6) 0.5840(3) 0.71528(10) 0.0287(10) Uani 1 1 d . . . . .
H36 H 0.6152 0.5349 0.704 0.034 Uiso 1 1 calc R U . . .
C37 C 0.6386(6) 0.6257(3) 0.74068(9) 0.0242(10) Uani 1 1 d . . . . .
C38 C 0.5490(6) 0.6985(3) 0.75654(9) 0.0237(10) Uani 1 1 d . . . . .
H38 H 0.6008 0.727 0.774 0.028 Uiso 1 1 calc R U . . .
C39 C 0.3890(6) 0.7301(3) 0.74772(9) 0.0230(10) Uani 1 1 d . . . . .
H39 H 0.3322 0.7797 0.7588 0.028 Uiso 1 1 calc R U . . .
C40 C 0.3118(6) 0.6878(3) 0.72208(9) 0.0241(10) Uani 1 1 d . . . . .
C41 C 0.1532(6) 0.7053(3) 0.70623(9) 0.0214(9) Uani 1 1 d . . . . .
C42 C 0.0168(6) 0.7663(3) 0.71140(9) 0.0257(10) Uani 1 1 d . . . . .
H42 H 0.0173 0.8081 0.7286 0.031 Uiso 1 1 calc R U . . .
C43 C -0.1205(6) 0.7666(3) 0.69157(9) 0.0256(10) Uani 1 1 d . . . . .
H43 H -0.2135 0.8092 0.6954 0.031 Uiso 1 1 calc R U . . .
C44 C -0.1266(6) 0.7055(3) 0.66579(10) 0.0244(10) Uani 1 1 d . . . . .
C45 C 0.0095(6) 0.6417(3) 0.66064(10) 0.0244(10) Uani 1 1 d . . . . .
H45 H 0.0074 0.5985 0.6438 0.029 Uiso 1 1 calc R U . . .
C46 C 0.1482(6) 0.6426(3) 0.68073(9) 0.0236(10) Uani 1 1 d . . . . .
C47 C 0.3398(6) 0.5100(3) 0.66100(11) 0.0288(10) Uani 1 1 d . . . . .
C48 C 0.3095(6) 0.5198(3) 0.63029(10) 0.0312(11) Uani 1 1 d . . . . .
H48 H 0.2602 0.5771 0.6222 0.037 Uiso 1 1 calc R U . . .
C49 C 0.3529(7) 0.4441(5) 0.61171(13) 0.0522(16) Uani 1 1 d . . . . .
H49 H 0.3331 0.4483 0.5903 0.063 Uiso 1 1 calc R U . . .
C50 C 0.4241(8) 0.3628(5) 0.62372(16) 0.0645(19) Uani 1 1 d . . . . .
H50 H 0.4539 0.3099 0.6109 0.077 Uiso 1 1 calc R U . . .
C51 C 0.4520(9) 0.3588(4) 0.65461(16) 0.067(2) Uani 1 1 d . . . . .
H51 H 0.5049 0.3027 0.6628 0.081 Uiso 1 1 calc R U . . .
C52 C -0.4110(6) 0.6832(3) 0.59597(10) 0.0254(10) Uani 1 1 d . . . . .
C53 C -0.2682(6) 0.6729(3) 0.61484(10) 0.0254(10) Uani 1 1 d . . . . .
H53 H -0.1685 0.6404 0.6078 0.03 Uiso 1 1 calc R U . . .
C54 C -0.2758(6) 0.7117(3) 0.64445(9) 0.0239(10) Uani 1 1 d . . . . .
C58 C -0.4261(6) 0.7601(3) 0.65364(10) 0.0290(11) Uani 1 1 d . . . . .
H58 H -0.4325 0.785 0.6739 0.035 Uiso 1 1 calc R U . . .
C59 C -0.5631(6) 0.7727(3) 0.63450(10) 0.0294(10) Uani 1 1 d . . . . .
H59 H -0.6611 0.8073 0.6412 0.035 Uiso 1 1 calc R U . . .
C60 C -0.5568(6) 0.7341(3) 0.60513(10) 0.0282(10) Uani 1 1 d . . . . .
C61 C -0.6772(6) 0.7325(3) 0.58011(11) 0.0327(11) Uani 1 1 d . . . . .
C62 C -0.8442(7) 0.7684(4) 0.57674(12) 0.0404(12) Uani 1 1 d . . . . .
H62 H -0.8969 0.8042 0.5927 0.049 Uiso 1 1 calc R U . . .
C63 C -0.9303(7) 0.7508(4) 0.54967(13) 0.0508(15) Uani 1 1 d . . . . .
H63 H -1.0437 0.774 0.5471 0.061 Uiso 1 1 calc R U . . .
C64 C -0.8524(7) 0.6998(5) 0.52651(13) 0.0573(17) Uani 1 1 d . . . . .
H64 H -0.9148 0.6883 0.5082 0.069 Uiso 1 1 calc R U . . .
C67 C -0.6868(7) 0.6645(4) 0.52869(12) 0.0496(15) Uani 1 1 d . . . . .
H67 H -0.6347 0.6305 0.5122 0.059 Uiso 1 1 calc R U . . .
C68 C -0.5995(6) 0.6811(3) 0.55621(10) 0.0326(11) Uani 1 1 d . . . . .
C69 C -0.3347(6) 0.5824(3) 0.54967(10) 0.0298(11) Uani 1 1 d . . . . .
C70 C -0.2590(6) 0.5079(3) 0.56482(9) 0.0255(10) Uani 1 1 d . . . . .
H70 H -0.2684 0.5023 0.5864 0.031 Uiso 1 1 calc R U . . .
C71 C -0.1698(7) 0.4417(4) 0.54833(11) 0.0385(12) Uani 1 1 d . . . . .
H71 H -0.1129 0.3904 0.5586 0.046 Uiso 1 1 calc R U . . .
C72 C -0.1609(7) 0.4480(4) 0.51707(11) 0.0410(13) Uani 1 1 d . . . . .
H72 H -0.1031 0.4001 0.5054 0.049 Uiso 1 1 calc R U . . .
C73 C -0.2378(7) 0.5257(4) 0.50295(11) 0.0445(14) Uani 1 1 d . . . . .
H73 H -0.2297 0.5319 0.4814 0.053 Uiso 1 1 calc R U . . .
N1 N 1.8840(5) 0.5824(3) 0.92304(8) 0.0316(9) Uani 1 1 d . . . . .
N2 N 1.1655(5) 0.6388(2) 0.80691(8) 0.0255(8) Uani 1 1 d . . . . .
N3 N 0.2970(5) 0.5849(3) 0.68144(8) 0.0278(9) Uani 1 1 d . . . . .
N4 N -0.4364(5) 0.6503(3) 0.56570(8) 0.0331(9) Uani 1 1 d . . . . .
N5 N 1.8610(6) 0.7252(3) 0.95074(9) 0.0420(11) Uani 1 1 d . . . . .
N6 N 1.0749(5) 0.7979(3) 0.81538(8) 0.0321(9) Uani 1 1 d . . . . .
N7 N 0.4079(6) 0.4302(3) 0.67382(10) 0.0497(12) Uani 1 1 d . . . . .
N8 N -0.3250(6) 0.5936(4) 0.51913(10) 0.0481(12) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C2 1.392(6) . ?
C1 C6 1.397(6) . ?
C1 N1 1.413(6) . ?
C2 C3 1.372(8) . ?
C2 H2 0.95 . ?
C3 C4 1.400(7) . ?
C3 H3 0.95 . ?
C4 C5 1.384(7) . ?
C4 H4 0.95 . ?
C5 C6 1.393(7) . ?
C5 H5 0.95 . ?
C6 C7 1.448(6) . ?
C7 C8 1.386(6) . ?
C7 C12 1.396(6) . ?
C8 C9 1.386(6) . ?
C8 H8 0.95 . ?
C9 C10 1.406(6) . ?
C9 H9 0.95 . ?
C10 C11 1.398(6) . ?
C10 C20 1.490(6) . ?
C11 C12 1.394(6) . ?
C11 H11 0.95 . ?
C12 N1 1.421(5) . ?
C13 N5 1.333(6) . ?
C13 C14 1.399(7) . ?
C13 N1 1.405(6) . ?
C14 C15 1.374(7) . ?
C14 H14 0.95 . ?
C15 C16 1.387(7) . ?
C15 H15 0.95 . ?
C16 C17 1.375(8) . ?
C16 H16 0.95 . ?
C17 N5 1.357(7) . ?
C17 H17 0.95 . ?
C18 C19 1.389(6) . ?
C18 N2 1.402(6) . ?
C18 C23 1.411(6) . ?
C19 C20 1.395(6) . ?
C19 H19 0.95 . ?
C20 C21 1.414(6) . ?
C21 C22 1.388(6) . ?
C21 H21 0.95 . ?
C22 C23 1.384(6) . ?
C22 H22 0.95 . ?
C23 C24 1.438(6) . ?
C24 C25 1.394(6) . ?
C24 C29 1.414(6) . ?
C25 C26 1.372(6) . ?
C25 H25 0.95 . ?
C26 C27 1.415(6) . ?
C26 H26 0.95 . ?
C27 C28 1.391(6) . ?
C27 C37 1.492(6) . ?
C28 C29 1.385(6) . ?
C28 H28 0.95 . ?
C29 N2 1.403(5) . ?
C30 N6 1.337(5) . ?
C30 C31 1.386(6) . ?
C30 N2 1.415(5) . ?
C31 C32 1.378(6) . ?
C31 H31 0.95 . ?
C32 C33 1.379(7) . ?
C32 H32 0.95 . ?
C33 C34 1.377(7) . ?
C33 H33 0.95 . ?
C34 N6 1.346(6) . ?
C34 H34 0.95 . ?
C35 C36 1.375(6) . ?
C35 C40 1.394(6) . ?
C35 N3 1.417(5) . ?
C36 C37 1.398(6) . ?
C36 H36 0.95 . ?
C37 C38 1.410(6) . ?
C38 C39 1.380(6) . ?
C38 H38 0.95 . ?
C39 C40 1.401(6) . ?
C39 H39 0.95 . ?
C40 C41 1.441(6) . ?
C41 C42 1.379(6) . ?
C41 C46 1.412(6) . ?
C42 C43 1.380(6) . ?
C42 H42 0.95 . ?
C43 C44 1.409(6) . ?
C43 H43 0.95 . ?
C44 C45 1.401(6) . ?
C44 C54 1.497(6) . ?
C45 C46 1.395(6) . ?
C45 H45 0.95 . ?
C46 N3 1.412(6) . ?
C47 N7 1.348(6) . ?
C47 C48 1.370(6) . ?
C47 N3 1.408(5) . ?
C48 C49 1.368(7) . ?
C48 H48 0.95 . ?
C49 C50 1.360(9) . ?
C49 H49 0.95 . ?
C50 C51 1.369(9) . ?
C50 H50 0.95 . ?
C51 N7 1.342(7) . ?
C51 H51 0.95 . ?
C52 C53 1.396(6) . ?
C52 C60 1.398(6) . ?
C52 N4 1.414(6) . ?
C53 C54 1.403(6) . ?
C53 H53 0.95 . ?
C54 C58 1.411(6) . ?
C58 C59 1.371(6) . ?
C58 H58 0.95 . ?
C59 C60 1.392(6) . ?
C59 H59 0.95 . ?
C60 C61 1.443(6) . ?
C61 C68 1.402(7) . ?
C61 C62 1.405(7) . ?
C62 C63 1.383(7) . ?
C62 H62 0.95 . ?
C63 C64 1.376(8) . ?
C63 H63 0.95 . ?
C64 C67 1.388(8) . ?
C64 H64 0.95 . ?
C67 C68 1.402(7) . ?
C67 H67 0.95 . ?
C68 N4 1.408(6) . ?
C69 N8 1.346(6) . ?
C69 C70 1.360(6) . ?
C69 N4 1.416(6) . ?
C70 C71 1.359(6) . ?
C70 H70 0.95 . ?
C71 C72 1.371(7) . ?
C71 H71 0.95 . ?
C72 C73 1.377(7) . ?
C72 H72 0.95 . ?
C73 N8 1.359(7) . ?
C73 H73 0.95 . ?

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
C2 C1 C6 120.9(5) . . ?
C2 C1 N1 129.5(5) . . ?
C6 C1 N1 109.3(4) . . ?
C3 C2 C1 117.7(5) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 122.5(5) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 119.1(5) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C1 120.4(4) . . ?
C5 C6 C7 132.5(4) . . ?
C1 C6 C7 107.0(4) . . ?
C8 C7 C12 119.7(4) . . ?
C8 C7 C6 132.5(4) . . ?
C12 C7 C6 107.7(4) . . ?
C7 C8 C9 118.5(4) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C8 C9 C10 122.4(4) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C11 C10 C9 118.7(4) . . ?
C11 C10 C20 120.5(4) . . ?
C9 C10 C20 120.7(4) . . ?
C12 C11 C10 118.6(4) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 C7 121.8(4) . . ?
C11 C12 N1 129.5(4) . . ?
C7 C12 N1 108.7(4) . . ?
N5 C13 C14 123.8(5) . . ?
N5 C13 N1 116.1(4) . . ?
C14 C13 N1 120.1(4) . . ?
C15 C14 C13 118.5(5) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C16 119.5(5) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 117.4(5) . . ?
C17 C16 H16 121.3 . . ?
C15 C16 H16 121.3 . . ?
N5 C17 C16 125.2(5) . . ?
N5 C17 H17 117.4 . . ?
C16 C17 H17 117.4 . . ?
C19 C18 N2 130.3(4) . . ?
C19 C18 C23 121.4(4) . . ?
N2 C18 C23 108.3(4) . . ?
C18 C19 C20 119.7(4) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 118.7(4) . . ?
C19 C20 C10 121.4(4) . . ?
C21 C20 C10 119.8(4) . . ?
C22 C21 C20 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C18 118.9(4) . . ?
C22 C23 C24 133.9(4) . . ?
C18 C23 C24 107.2(4) . . ?
C25 C24 C29 118.5(4) . . ?
C25 C24 C23 133.8(4) . . ?
C29 C24 C23 107.6(4) . . ?
C26 C25 C24 119.3(4) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 122.8(4) . . ?
C25 C26 H26 118.6 . . ?
C27 C26 H26 118.6 . . ?
C28 C27 C26 117.9(4) . . ?
C28 C27 C37 121.4(4) . . ?
C26 C27 C37 120.7(4) . . ?
C29 C28 C27 119.7(4) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 N2 130.3(4) . . ?
C28 C29 C24 121.8(4) . . ?
N2 C29 C24 107.8(4) . . ?
N6 C30 C31 124.1(4) . . ?
N6 C30 N2 116.6(4) . . ?
C31 C30 N2 119.3(4) . . ?
C32 C31 C30 117.5(4) . . ?
C32 C31 H31 121.2 . . ?
C30 C31 H31 121.2 . . ?
C31 C32 C33 120.1(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 117.9(4) . . ?
C34 C33 H33 121 . . ?
C32 C33 H33 121 . . ?
N6 C34 C33 123.8(4) . . ?
N6 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
C36 C35 C40 122.1(4) . . ?
C36 C35 N3 129.4(4) . . ?
C40 C35 N3 108.4(4) . . ?
C35 C36 C37 120.0(4) . . ?
C35 C36 H36 120 . . ?
C37 C36 H36 120 . . ?
C36 C37 C38 117.6(4) . . ?
C36 C37 C27 121.1(4) . . ?
C38 C37 C27 121.3(4) . . ?
C39 C38 C37 122.6(4) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C38 C39 C40 118.8(4) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C35 C40 C39 118.9(4) . . ?
C35 C40 C41 107.9(4) . . ?
C39 C40 C41 133.2(4) . . ?
C42 C41 C46 118.9(4) . . ?
C42 C41 C40 133.6(4) . . ?
C46 C41 C40 107.5(4) . . ?
C41 C42 C43 120.1(4) . . ?
C41 C42 H42 120 . . ?
C43 C42 H42 120 . . ?
C42 C43 C44 121.8(4) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C45 C44 C43 118.8(4) . . ?
C45 C44 C54 121.9(4) . . ?
C43 C44 C54 119.4(4) . . ?
C46 C45 C44 118.9(4) . . ?
C46 C45 H45 120.6 . . ?
C44 C45 H45 120.6 . . ?
C45 C46 N3 130.5(4) . . ?
C45 C46 C41 121.6(4) . . ?
N3 C46 C41 107.9(4) . . ?
N7 C47 C48 123.8(4) . . ?
N7 C47 N3 115.6(4) . . ?
C48 C47 N3 120.5(4) . . ?
C49 C48 C47 117.6(5) . . ?
C49 C48 H48 121.2 . . ?
C47 C48 H48 121.2 . . ?
C50 C49 C48 120.3(5) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 118.7(5) . . ?
C49 C50 H50 120.7 . . ?
C51 C50 H50 120.7 . . ?
N7 C51 C50 123.1(6) . . ?
N7 C51 H51 118.5 . . ?
C50 C51 H51 118.5 . . ?
C53 C52 C60 122.3(4) . . ?
C53 C52 N4 129.2(4) . . ?
C60 C52 N4 108.4(4) . . ?
C52 C53 C54 118.2(4) . . ?
C52 C53 H53 120.9 . . ?
C54 C53 H53 120.9 . . ?
C53 C54 C58 118.7(4) . . ?
C53 C54 C44 121.3(4) . . ?
C58 C54 C44 119.9(4) . . ?
C59 C58 C54 122.5(4) . . ?
C59 C58 H58 118.8 . . ?
C54 C58 H58 118.8 . . ?
C58 C59 C60 119.1(4) . . ?
C58 C59 H59 120.4 . . ?
C60 C59 H59 120.4 . . ?
C59 C60 C52 119.1(4) . . ?
C59 C60 C61 133.0(4) . . ?
C52 C60 C61 107.9(4) . . ?
C68 C61 C62 120.3(5) . . ?
C68 C61 C60 106.8(4) . . ?
C62 C61 C60 132.9(5) . . ?
C63 C62 C61 118.6(5) . . ?
C63 C62 H62 120.7 . . ?
C61 C62 H62 120.7 . . ?
C64 C63 C62 120.3(5) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C67 122.9(6) . . ?
C63 C64 H64 118.6 . . ?
C67 C64 H64 118.6 . . ?
C64 C67 C68 117.1(5) . . ?
C64 C67 H67 121.5 . . ?
C68 C67 H67 121.5 . . ?
C67 C68 C61 120.8(5) . . ?
C67 C68 N4 130.1(5) . . ?
C61 C68 N4 109.1(4) . . ?
N8 C69 C70 123.1(4) . . ?
N8 C69 N4 116.5(4) . . ?
C70 C69 N4 120.4(4) . . ?
C71 C70 C69 118.4(4) . . ?
C71 C70 H70 120.8 . . ?
C69 C70 H70 120.8 . . ?
C70 C71 C72 120.8(5) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 H71 119.6 . . ?
C71 C72 C73 118.3(5) . . ?
C71 C72 H72 120.8 . . ?
C73 C72 H72 120.8 . . ?
N8 C73 C72 121.6(5) . . ?
N8 C73 H73 119.2 . . ?
C72 C73 H73 119.2 . . ?
C13 N1 C1 126.8(4) . . ?
C13 N1 C12 125.4(4) . . ?
C1 N1 C12 107.3(4) . . ?
C18 N2 C29 109.0(3) . . ?
C18 N2 C30 125.2(4) . . ?
C29 N2 C30 125.7(4) . . ?
C47 N3 C46 126.7(4) . . ?
C47 N3 C35 124.9(4) . . ?
C46 N3 C35 108.3(3) . . ?
C68 N4 C52 107.8(4) . . ?
C68 N4 C69 124.4(4) . . ?
C52 N4 C69 126.8(4) . . ?
C13 N5 C17 115.5(5) . . ?
C30 N6 C34 116.6(4) . . ?
C51 N7 C47 116.4(5) . . ?
C69 N8 C73 117.7(5) . . ?

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
C6 C1 C2 C3 -0.2(7) . . . . ?
N1 C1 C2 C3 173.1(5) . . . . ?
C1 C2 C3 C4 -0.8(8) . . . . ?
C2 C3 C4 C5 2.3(8) . . . . ?
C3 C4 C5 C6 -2.6(7) . . . . ?
C4 C5 C6 C1 1.6(7) . . . . ?
C4 C5 C6 C7 -174.1(5) . . . . ?
C2 C1 C6 C5 -0.2(7) . . . . ?
N1 C1 C6 C5 -174.8(4) . . . . ?
C2 C1 C6 C7 176.5(4) . . . . ?
N1 C1 C6 C7 1.9(5) . . . . ?
C5 C6 C7 C8 -9.0(8) . . . . ?
C1 C6 C7 C8 174.9(5) . . . . ?
C5 C6 C7 C12 173.8(5) . . . . ?
C1 C6 C7 C12 -2.4(5) . . . . ?
C12 C7 C8 C9 -3.8(6) . . . . ?
C6 C7 C8 C9 179.2(4) . . . . ?
C7 C8 C9 C10 -0.6(7) . . . . ?
C8 C9 C10 C11 3.6(6) . . . . ?
C8 C9 C10 C20 -172.9(4) . . . . ?
C9 C10 C11 C12 -1.9(6) . . . . ?
C20 C10 C11 C12 174.6(4) . . . . ?
C10 C11 C12 C7 -2.5(6) . . . . ?
C10 C11 C12 N1 179.0(4) . . . . ?
C8 C7 C12 C11 5.5(6) . . . . ?
C6 C7 C12 C11 -176.8(4) . . . . ?
C8 C7 C12 N1 -175.7(4) . . . . ?
C6 C7 C12 N1 1.9(5) . . . . ?
N5 C13 C14 C15 2.9(7) . . . . ?
N1 C13 C14 C15 -177.7(4) . . . . ?
C13 C14 C15 C16 -0.8(7) . . . . ?
C14 C15 C16 C17 -1.9(7) . . . . ?
C15 C16 C17 N5 3.0(9) . . . . ?
N2 C18 C19 C20 -178.5(4) . . . . ?
C23 C18 C19 C20 -1.2(6) . . . . ?
C18 C19 C20 C21 1.4(6) . . . . ?
C18 C19 C20 C10 -175.6(4) . . . . ?
C11 C10 C20 C19 17.7(6) . . . . ?
C9 C10 C20 C19 -165.9(4) . . . . ?
C11 C10 C20 C21 -159.3(4) . . . . ?
C9 C10 C20 C21 17.1(6) . . . . ?
C19 C20 C21 C22 0.1(6) . . . . ?
C10 C20 C21 C22 177.2(4) . . . . ?
C20 C21 C22 C23 -2.0(6) . . . . ?
C21 C22 C23 C18 2.2(6) . . . . ?
C21 C22 C23 C24 179.9(4) . . . . ?
C19 C18 C23 C22 -0.6(6) . . . . ?
N2 C18 C23 C22 177.2(4) . . . . ?
C19 C18 C23 C24 -179.0(4) . . . . ?
N2 C18 C23 C24 -1.1(4) . . . . ?
C22 C23 C24 C25 5.5(8) . . . . ?
C18 C23 C24 C25 -176.5(4) . . . . ?
C22 C23 C24 C29 -177.4(4) . . . . ?
C18 C23 C24 C29 0.5(4) . . . . ?
C29 C24 C25 C26 -1.5(6) . . . . ?
C23 C24 C25 C26 175.3(4) . . . . ?
C24 C25 C26 C27 2.1(6) . . . . ?
C25 C26 C27 C28 -0.7(6) . . . . ?
C25 C26 C27 C37 178.8(4) . . . . ?
C26 C27 C28 C29 -1.2(6) . . . . ?
C37 C27 C28 C29 179.3(4) . . . . ?
C27 C28 C29 N2 -176.0(4) . . . . ?
C27 C28 C29 C24 1.8(6) . . . . ?
C25 C24 C29 C28 -0.4(6) . . . . ?
C23 C24 C29 C28 -178.0(4) . . . . ?
C25 C24 C29 N2 177.8(4) . . . . ?
C23 C24 C29 N2 0.2(4) . . . . ?
N6 C30 C31 C32 0.3(7) . . . . ?
N2 C30 C31 C32 179.8(4) . . . . ?
C30 C31 C32 C33 -1.4(7) . . . . ?
C31 C32 C33 C34 1.6(8) . . . . ?
C32 C33 C34 N6 -0.8(8) . . . . ?
C40 C35 C36 C37 1.8(6) . . . . ?
N3 C35 C36 C37 177.5(4) . . . . ?
C35 C36 C37 C38 -0.3(6) . . . . ?
C35 C36 C37 C27 179.1(4) . . . . ?
C28 C27 C37 C36 173.8(4) . . . . ?
C26 C27 C37 C36 -5.6(6) . . . . ?
C28 C27 C37 C38 -6.8(6) . . . . ?
C26 C27 C37 C38 173.7(4) . . . . ?
C36 C37 C38 C39 -0.8(6) . . . . ?
C27 C37 C38 C39 179.9(4) . . . . ?
C37 C38 C39 C40 0.4(6) . . . . ?
C36 C35 C40 C39 -2.1(6) . . . . ?
N3 C35 C40 C39 -178.7(4) . . . . ?
C36 C35 C40 C41 176.5(4) . . . . ?
N3 C35 C40 C41 0.0(5) . . . . ?
C38 C39 C40 C35 1.0(6) . . . . ?
C38 C39 C40 C41 -177.2(4) . . . . ?
C35 C40 C41 C42 177.7(4) . . . . ?
C39 C40 C41 C42 -3.9(8) . . . . ?
C35 C40 C41 C46 -1.4(5) . . . . ?
C39 C40 C41 C46 177.0(4) . . . . ?
C46 C41 C42 C43 -1.0(6) . . . . ?
C40 C41 C42 C43 179.9(4) . . . . ?
C41 C42 C43 C44 0.2(6) . . . . ?
C42 C43 C44 C45 1.2(6) . . . . ?
C42 C43 C44 C54 -177.7(4) . . . . ?
C43 C44 C45 C46 -1.7(6) . . . . ?
C54 C44 C45 C46 177.2(4) . . . . ?
C44 C45 C46 N3 177.8(4) . . . . ?
C44 C45 C46 C41 0.9(6) . . . . ?
C42 C41 C46 C45 0.5(6) . . . . ?
C40 C41 C46 C45 179.8(4) . . . . ?
C42 C41 C46 N3 -177.0(4) . . . . ?
C40 C41 C46 N3 2.2(4) . . . . ?
N7 C47 C48 C49 -0.6(7) . . . . ?
N3 C47 C48 C49 -179.5(4) . . . . ?
C47 C48 C49 C50 -0.3(8) . . . . ?
C48 C49 C50 C51 -0.3(9) . . . . ?
C49 C50 C51 N7 1.9(11) . . . . ?
C60 C52 C53 C54 2.7(6) . . . . ?
N4 C52 C53 C54 -179.3(4) . . . . ?
C52 C53 C54 C58 -0.7(6) . . . . ?
C52 C53 C54 C44 -178.6(4) . . . . ?
C45 C44 C54 C53 -16.1(6) . . . . ?
C43 C44 C54 C53 162.8(4) . . . . ?
C45 C44 C54 C58 166.0(4) . . . . ?
C43 C44 C54 C58 -15.1(6) . . . . ?
C53 C54 C58 C59 -1.6(7) . . . . ?
C44 C54 C58 C59 176.3(4) . . . . ?
C54 C58 C59 C60 1.9(7) . . . . ?
C58 C59 C60 C52 0.2(6) . . . . ?
C58 C59 C60 C61 178.5(5) . . . . ?
C53 C52 C60 C59 -2.5(7) . . . . ?
N4 C52 C60 C59 179.1(4) . . . . ?
C53 C52 C60 C61 178.8(4) . . . . ?
N4 C52 C60 C61 0.4(5) . . . . ?
C59 C60 C61 C68 -179.1(5) . . . . ?
C52 C60 C61 C68 -0.6(5) . . . . ?
C59 C60 C61 C62 -0.9(9) . . . . ?
C52 C60 C61 C62 177.6(5) . . . . ?
C68 C61 C62 C63 1.0(8) . . . . ?
C60 C61 C62 C63 -177.0(5) . . . . ?
C61 C62 C63 C64 -0.7(9) . . . . ?
C62 C63 C64 C67 -0.5(10) . . . . ?
C63 C64 C67 C68 1.2(10) . . . . ?
C64 C67 C68 C61 -0.8(8) . . . . ?
C64 C67 C68 N4 176.3(5) . . . . ?
C62 C61 C68 C67 -0.2(8) . . . . ?
C60 C61 C68 C67 178.2(5) . . . . ?
C62 C61 C68 N4 -177.9(4) . . . . ?
C60 C61 C68 N4 0.6(5) . . . . ?
N8 C69 C70 C71 -0.1(7) . . . . ?
N4 C69 C70 C71 176.7(4) . . . . ?
C69 C70 C71 C72 -2.1(8) . . . . ?
C70 C71 C72 C73 3.0(8) . . . . ?
C71 C72 C73 N8 -1.8(8) . . . . ?
N5 C13 N1 C1 37.9(6) . . . . ?
C14 C13 N1 C1 -141.5(5) . . . . ?
N5 C13 N1 C12 -132.7(5) . . . . ?
C14 C13 N1 C12 47.9(6) . . . . ?
C2 C1 N1 C13 13.3(8) . . . . ?
C6 C1 N1 C13 -172.7(4) . . . . ?
C2 C1 N1 C12 -174.7(5) . . . . ?
C6 C1 N1 C12 -0.8(5) . . . . ?
C11 C12 N1 C13 -10.0(7) . . . . ?
C7 C12 N1 C13 171.4(4) . . . . ?
C11 C12 N1 C1 177.9(5) . . . . ?
C7 C12 N1 C1 -0.8(5) . . . . ?
C19 C18 N2 C29 178.9(4) . . . . ?
C23 C18 N2 C29 1.3(5) . . . . ?
C19 C18 N2 C30 -3.7(7) . . . . ?
C23 C18 N2 C30 178.7(4) . . . . ?
C28 C29 N2 C18 177.1(4) . . . . ?
C24 C29 N2 C18 -0.9(4) . . . . ?
C28 C29 N2 C30 -0.2(7) . . . . ?
C24 C29 N2 C30 -178.3(4) . . . . ?
N6 C30 N2 C18 134.9(4) . . . . ?
C31 C30 N2 C18 -44.6(6) . . . . ?
N6 C30 N2 C29 -48.1(6) . . . . ?
C31 C30 N2 C29 132.3(4) . . . . ?
N7 C47 N3 C46 -138.3(5) . . . . ?
C48 C47 N3 C46 40.7(7) . . . . ?
N7 C47 N3 C35 41.0(6) . . . . ?
C48 C47 N3 C35 -140.0(5) . . . . ?
C45 C46 N3 C47 -0.1(7) . . . . ?
C41 C46 N3 C47 177.1(4) . . . . ?
C45 C46 N3 C35 -179.5(4) . . . . ?
C41 C46 N3 C35 -2.2(5) . . . . ?
C36 C35 N3 C47 5.8(7) . . . . ?
C40 C35 N3 C47 -178.0(4) . . . . ?
C36 C35 N3 C46 -174.8(4) . . . . ?
C40 C35 N3 C46 1.4(5) . . . . ?
C67 C68 N4 C52 -177.7(5) . . . . ?
C61 C68 N4 C52 -0.3(5) . . . . ?
C67 C68 N4 C69 -9.2(8) . . . . ?
C61 C68 N4 C69 168.2(4) . . . . ?
C53 C52 N4 C68 -178.3(4) . . . . ?
C60 C52 N4 C68 0.0(5) . . . . ?
C53 C52 N4 C69 13.6(7) . . . . ?
C60 C52 N4 C69 -168.2(4) . . . . ?
N8 C69 N4 C68 44.4(7) . . . . ?
C70 C69 N4 C68 -132.6(5) . . . . ?
N8 C69 N4 C52 -149.3(5) . . . . ?
C70 C69 N4 C52 33.7(7) . . . . ?
C14 C13 N5 C17 -2.0(7) . . . . ?
N1 C13 N5 C17 178.6(4) . . . . ?
C16 C17 N5 C13 -1.0(8) . . . . ?
C31 C30 N6 C34 0.5(7) . . . . ?
N2 C30 N6 C34 -179.0(4) . . . . ?
C33 C34 N6 C30 -0.2(8) . . . . ?
C50 C51 N7 C47 -2.7(9) . . . . ?
C48 C47 N7 C51 2.1(8) . . . . ?
N3 C47 N7 C51 -179.0(5) . . . . ?
C70 C69 N8 C73 1.3(8) . . . . ?
N4 C69 N8 C73 -175.7(5) . . . . ?
C72 C73 N8 C69 -0.2(8) . . . . ?



# END of CIF
