# 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_79tpcc_0m
_database_code_depnum_ccdc_archive 'CCDC 2333223'
loop_
_audit_author_name
_audit_author_address
'You-Jun Yu'
;Soochow university
China
;
_audit_update_record             
;
2024-02-16 deposited with the CCDC.	2024-04-18 downloaded from the CCDC.
;
_audit_creation_date             2023-07-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H40 N8, C2 H6 O'
_chemical_formula_sum            'C70 H46 N8 O'
_chemical_formula_weight         1015.15
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.906(9)
_cell_length_b                   14.638(7)
_cell_length_c                   16.846(8)
_cell_angle_alpha                102.70(2)
_cell_angle_beta                 99.20(3)
_cell_angle_gamma                116.118(19)
_cell_volume                     2665(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5128
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.998
_cell_measurement_theta_min      2.180
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7522
_exptl_absorpt_correction_T_min  0.4108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1391 before and 0.0778 after correction.
The Ratio of minimum to maximum transmission is 0.5461.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26474
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.472
_diffrn_reflns_theta_min         1.914
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5533
_reflns_number_total             10834
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         10834
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0638
_refine_ls_restrained_S_all      1.012
_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)+(0.1101P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.2195
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C40(H40), C58(H58), C38(H38), C37(H37), C55(H55),
 C17(H17), C14(H14), C16(H16), C35(H35), C23(H23), C10(H10), C57(H57), C13(H13),
  C54(H54), C60(H60), C61(H61), C30(H30), C11(H11), C47(H47), C5(H5), C4(H4),
 C51(H51), C52(H52), C70(H70), C12(H12), C67(H67), C62(H62), C42(H42), C8(H8),
 C64(H64), C68(H68), C6(H6), C45(H45), C7(H7), C66(H66), C69(H69), C63(H63),
 C48(H48)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
C20 C 0.0007(3) 0.1550(2) 0.6509(2) 0.0637(8) Uani 1 1 d . . . . .
H20 H -0.074358 0.153135 0.648179 0.076 Uiso 1 1 calc R U . . .
C39 C 0.3698(3) -0.0336(3) 0.5623(2) 0.0640(8) Uani 1 1 d . . . . .
N6 N 0.3182(2) 0.5798(2) 0.35608(16) 0.0623(6) Uani 1 1 d . . . . .
N4 N -0.0433(2) 0.0302(2) 0.73227(17) 0.0676(7) Uani 1 1 d . . . . .
C18 C 0.1878(3) 0.2197(2) 0.61262(19) 0.0595(7) Uani 1 1 d . . . . .
C19 C 0.0742(3) 0.2103(2) 0.6068(2) 0.0643(8) Uani 1 1 d . . . . .
H19 H 0.046539 0.242536 0.571782 0.077 Uiso 1 1 calc R U . . .
N5 N 0.2160(2) 0.50438(19) 0.47936(16) 0.0617(6) Uani 1 1 d . . . . .
C40 C 0.4696(3) 0.0691(3) 0.5913(2) 0.0676(8) Uani 1 1 d . . . . .
H40 H 0.546722 0.080676 0.618815 0.081 Uiso 1 1 calc R U . . .
C58 C 0.5561(3) 0.5650(3) 0.1451(2) 0.0650(8) Uani 1 1 d . . . . .
H58 H 0.477566 0.554931 0.142554 0.078 Uiso 1 1 calc R U . . .
C38 C 0.2572(3) -0.0499(3) 0.5228(2) 0.0670(8) Uani 1 1 d . . . . .
H38 H 0.188645 -0.119990 0.503233 0.080 Uiso 1 1 calc R U . . .
C37 C 0.2456(3) 0.0359(3) 0.5120(2) 0.0634(8) Uani 1 1 d . . . . .
H37 H 0.168448 0.024608 0.484936 0.076 Uiso 1 1 calc R U . . .
C34 C 0.2236(3) 0.6868(3) 0.3569(2) 0.0676(8) Uani 1 1 d . . . . .
C15 C 0.0361(3) 0.1026(2) 0.6987(2) 0.0629(8) Uani 1 1 d . . . . .
C36 C 0.3445(3) 0.1385(2) 0.5400(2) 0.0600(7) Uani 1 1 d . . . . .
N8 N 0.2068(3) 0.7501(3) 0.3367(2) 0.0812(8) Uani 1 1 d . . . . .
C55 C 0.7856(3) 0.6002(3) 0.1540(2) 0.0662(8) Uani 1 1 d . . . . .
H55 H 0.865691 0.613931 0.158203 0.079 Uiso 1 1 calc R U . . .
C17 C 0.2277(3) 0.1782(2) 0.6701(2) 0.0642(8) Uani 1 1 d . . . . .
H17 H 0.308089 0.190512 0.680952 0.077 Uiso 1 1 calc R U . . .
C14 C -0.0946(3) 0.1456(3) 0.8254(2) 0.0702(8) Uani 1 1 d . . . . .
H14 H -0.011999 0.199822 0.845592 0.084 Uiso 1 1 calc R U . . .
N3 N 0.7815(2) 0.6542(2) 0.02774(18) 0.0698(7) Uani 1 1 d . . . . .
C41 C 0.3842(3) -0.1237(3) 0.5712(2) 0.0648(8) Uani 1 1 d . . . . .
C53 C 0.6122(3) 0.5372(2) 0.2060(2) 0.0600(7) Uani 1 1 d . . . . .
C16 C 0.1533(3) 0.1202(3) 0.7110(2) 0.0654(8) Uani 1 1 d . . . . .
H16 H 0.182420 0.091291 0.748600 0.079 Uiso 1 1 calc R U . . .
C35 C 0.4559(3) 0.1539(3) 0.5799(2) 0.0661(8) Uani 1 1 d . . . . .
H35 H 0.524175 0.224184 0.599865 0.079 Uiso 1 1 calc R U . . .
C23 C 0.3913(3) 0.2750(2) 0.46927(19) 0.0597(7) Uani 1 1 d . . . . .
H23 H 0.442829 0.251019 0.449438 0.072 Uiso 1 1 calc R U . . .
N1 N 0.3952(2) -0.1954(2) 0.57659(19) 0.0730(7) Uani 1 1 d . . . . .
C56 C 0.7266(3) 0.6218(2) 0.0906(2) 0.0645(8) Uani 1 1 d . . . . .
C28 C 0.2879(3) 0.4714(2) 0.44765(19) 0.0580(7) Uani 1 1 d . . . . .
C10 C -0.2509(3) -0.0275(3) 0.7335(2) 0.0756(9) Uani 1 1 d . . . . .
H10 H -0.276782 -0.093124 0.689884 0.091 Uiso 1 1 calc R U . . .
C29 C 0.3071(3) 0.3926(2) 0.47632(19) 0.0578(7) Uani 1 1 d . . . . .
C57 C 0.6127(3) 0.6067(3) 0.0884(2) 0.0658(8) Uani 1 1 d . . . . .
H57 H 0.572914 0.625255 0.047527 0.079 Uiso 1 1 calc R U . . .
C21 C 0.2585(3) 0.2681(2) 0.55762(19) 0.0583(7) Uani 1 1 d . . . . .
C13 C -0.1783(3) 0.1629(3) 0.8580(2) 0.0744(9) Uani 1 1 d . . . . .
H13 H -0.153288 0.228742 0.900974 0.089 Uiso 1 1 calc R U . . .
C54 C 0.7302(3) 0.5594(2) 0.2110(2) 0.0640(8) Uani 1 1 d . . . . .
H54 H 0.772758 0.546115 0.254398 0.077 Uiso 1 1 calc R U . . .
C33 C 0.2447(3) 0.6092(2) 0.3868(2) 0.0615(7) Uani 1 1 d . . . . .
C22 C 0.3320(3) 0.2301(2) 0.5238(2) 0.0582(7) Uani 1 1 d . . . . .
C60 C 0.7858(3) 0.4091(3) -0.0875(2) 0.0819(10) Uani 1 1 d . . . . .
H60 H 0.742565 0.333480 -0.098877 0.098 Uiso 1 1 calc R U . . .
C9 C -0.1310(3) 0.0492(3) 0.7631(2) 0.0645(8) Uani 1 1 d . . . . .
C31 C 0.1955(3) 0.5730(2) 0.4488(2) 0.0628(8) Uani 1 1 d . . . . .
C61 C 0.7518(3) 0.4750(3) -0.0388(2) 0.0732(9) Uani 1 1 d . . . . .
H61 H 0.685428 0.444390 -0.017091 0.088 Uiso 1 1 calc R U . . .
C27 C 0.3398(3) 0.5102(2) 0.38598(19) 0.0578(7) Uani 1 1 d . . . . .
C30 C 0.2512(3) 0.3503(2) 0.53380(19) 0.0581(7) Uani 1 1 d . . . . .
H30 H 0.205937 0.379184 0.557857 0.070 Uiso 1 1 calc R U . . .
N7 N 0.0609(3) 0.6436(2) 0.5048(2) 0.0836(9) Uani 1 1 d . . . . .
C24 C 0.3789(3) 0.3543(2) 0.44192(19) 0.0570(7) Uani 1 1 d . . . . .
N2 N 0.8330(3) 0.1593(2) 0.0746(2) 0.0833(8) Uani 1 1 d . . . . .
C11 C -0.3340(3) -0.0099(3) 0.7668(2) 0.0799(10) Uani 1 1 d . . . . .
H11 H -0.416685 -0.063960 0.746669 0.096 Uiso 1 1 calc R U . . .
C47 C 0.7042(3) 0.3294(3) 0.2868(2) 0.0666(8) Uani 1 1 d . . . . .
H47 H 0.723706 0.351923 0.347121 0.080 Uiso 1 1 calc R U . . .
C26 C 0.4179(3) 0.4751(2) 0.35345(19) 0.0578(7) Uani 1 1 d . . . . .
C5 C -0.0256(3) -0.2177(3) 0.6516(2) 0.0716(9) Uani 1 1 d . . . . .
H5 H -0.007300 -0.251829 0.605365 0.086 Uiso 1 1 calc R U . . .
C4 C -0.0247(3) -0.1221(3) 0.6559(2) 0.0684(8) Uani 1 1 d . . . . .
H4 H -0.008994 -0.092127 0.611662 0.082 Uiso 1 1 calc R U . . .
C25 C 0.4358(3) 0.3967(2) 0.37977(19) 0.0572(7) Uani 1 1 d . . . . .
C59 C 0.8150(3) 0.5856(3) -0.0219(2) 0.0668(8) Uani 1 1 d . . . . .
C51 C 0.6457(3) 0.2624(3) 0.1109(2) 0.0683(8) Uani 1 1 d . . . . .
H51 H 0.624659 0.238508 0.050476 0.082 Uiso 1 1 calc R U . . .
C3 C -0.0469(3) -0.0696(3) 0.7252(2) 0.0646(8) Uani 1 1 d . . . . .
C52 C 0.5911(3) 0.3124(3) 0.1522(2) 0.0656(8) Uani 1 1 d . . . . .
H52 H 0.532750 0.323308 0.119811 0.079 Uiso 1 1 calc R U . . .
C70 C 0.8101(3) 0.8345(3) 0.0593(2) 0.0714(9) Uani 1 1 d . . . . .
H70 H 0.842344 0.846792 0.117822 0.086 Uiso 1 1 calc R U . . .
C65 C 0.7718(3) 0.7358(3) 0.0001(2) 0.0648(8) Uani 1 1 d . . . . .
C12 C -0.2979(4) 0.0847(3) 0.8284(3) 0.0834(10) Uani 1 1 d . . . . .
H12 H -0.355540 0.096599 0.850839 0.100 Uiso 1 1 calc R U . . .
C67 C 0.7166(3) 0.8012(3) -0.1091(2) 0.0711(8) Uani 1 1 d . . . . .
H67 H 0.683652 0.789201 -0.167468 0.085 Uiso 1 1 calc R U . . .
C43 C 0.5484(3) 0.4846(2) 0.26257(19) 0.0590(7) Uani 1 1 d . . . . .
C62 C 0.8812(4) 0.4527(3) -0.1190(3) 0.0863(11) Uani 1 1 d . . . . .
H62 H 0.904525 0.407469 -0.151760 0.104 Uiso 1 1 calc R U . . .
O1 O 0.5244(4) -0.1816(3) 0.0750(2) 0.1377(12) Uani 1 1 d . . . . .
H1 H 0.526495 -0.130326 0.059206 0.207 Uiso 1 1 calc R U . . .
C42 C 0.5057(3) 0.3599(2) 0.34237(19) 0.0601(7) Uani 1 1 d . . . . .
H42 H 0.517130 0.305728 0.357952 0.072 Uiso 1 1 calc R U . . .
C8 C -0.0719(3) -0.1155(3) 0.7881(2) 0.0699(8) Uani 1 1 d . . . . .
H8 H -0.086012 -0.079898 0.836085 0.084 Uiso 1 1 calc R U . . .
C64 C 0.9115(3) 0.6296(3) -0.0543(2) 0.0744(9) Uani 1 1 d . . . . .
H64 H 0.955239 0.705200 -0.043029 0.089 Uiso 1 1 calc R U . . .
C68 C 0.7551(3) 0.8995(3) -0.0497(2) 0.0746(9) Uani 1 1 d . . . . .
H68 H 0.749356 0.955264 -0.066691 0.089 Uiso 1 1 calc R U . . .
C1 C 0.6390(4) -0.0273(4) 0.2059(4) 0.1133(15) Uani 1 1 d . . . . .
H1A H 0.710695 0.001403 0.186269 0.170 Uiso 1 1 calc R U . . .
H1B H 0.663801 -0.010348 0.267817 0.170 Uiso 1 1 calc R U . . .
H1C H 0.589884 0.005412 0.191177 0.170 Uiso 1 1 calc R U . . .
C50 C 0.7886(3) 0.1974(3) 0.1126(2) 0.0748(9) Uani 1 1 d . . . . .
C32 C 0.1183(3) 0.6096(3) 0.4816(2) 0.0690(8) Uani 1 1 d . . . . .
C6 C -0.0529(3) -0.2643(3) 0.7137(2) 0.0729(9) Uani 1 1 d . . . . .
H6 H -0.055194 -0.330968 0.709643 0.088 Uiso 1 1 calc R U . . .
C45 C 0.4764(3) 0.5186(2) 0.2972(2) 0.0601(7) Uani 1 1 d . . . . .
H45 H 0.466336 0.573716 0.282179 0.072 Uiso 1 1 calc R U . . .
C7 C -0.0765(3) -0.2138(3) 0.7812(2) 0.0753(9) Uani 1 1 d . . . . .
H7 H -0.096166 -0.246093 0.823761 0.090 Uiso 1 1 calc R U . . .
C66 C 0.7252(3) 0.7196(3) -0.0849(2) 0.0704(8) Uani 1 1 d . . . . .
H66 H 0.699171 0.652537 -0.126722 0.085 Uiso 1 1 calc R U . . .
C69 C 0.8019(3) 0.9154(3) 0.0345(2) 0.0745(9) Uani 1 1 d . . . . .
H69 H 0.829006 0.982937 0.076076 0.089 Uiso 1 1 calc R U . . .
C44 C 0.5587(3) 0.3999(2) 0.2834(2) 0.0600(7) Uani 1 1 d . . . . .
C63 C 0.9437(4) 0.5630(3) -0.1030(3) 0.0858(11) Uani 1 1 d . . . . .
H63 H 1.009106 0.592981 -0.125745 0.103 Uiso 1 1 calc R U . . .
C46 C 0.6201(3) 0.3469(2) 0.2401(2) 0.0607(7) Uani 1 1 d . . . . .
C48 C 0.7600(3) 0.2793(3) 0.2463(2) 0.0716(9) Uani 1 1 d . . . . .
H48 H 0.817254 0.266989 0.278438 0.086 Uiso 1 1 calc R U . . .
C2 C 0.5661(4) -0.1473(4) 0.1639(3) 0.1013(13) Uani 1 1 d . . . . .
H2A H 0.616162 -0.179267 0.180313 0.122 Uiso 1 1 calc R U . . .
H2B H 0.495729 -0.175406 0.186013 0.122 Uiso 1 1 calc R U . . .
C49 C 0.7310(3) 0.2473(3) 0.1580(2) 0.0684(8) 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
C20 H20 0.9500 . ?
C20 C19 1.385(4) . ?
C20 C15 1.383(4) . ?
C39 C40 1.388(5) . ?
C39 C38 1.388(4) . ?
C39 C41 1.446(4) . ?
N6 C33 1.331(3) . ?
N6 C27 1.342(4) . ?
N4 C15 1.409(4) . ?
N4 C9 1.426(4) . ?
N4 C3 1.419(4) . ?
C18 C19 1.396(4) . ?
C18 C17 1.395(4) . ?
C18 C21 1.478(4) . ?
C19 H19 0.9500 . ?
N5 C28 1.349(3) . ?
N5 C31 1.327(4) . ?
C40 H40 0.9500 . ?
C40 C35 1.378(4) . ?
C58 H58 0.9500 . ?
C58 C53 1.395(4) . ?
C58 C57 1.380(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.376(4) . ?
C37 H37 0.9500 . ?
C37 C36 1.384(4) . ?
C34 N8 1.145(4) . ?
C34 C33 1.450(5) . ?
C15 C16 1.390(4) . ?
C36 C35 1.382(4) . ?
C36 C22 1.495(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.386(5) . ?
C55 C54 1.373(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.367(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.379(4) . ?
C14 C9 1.385(4) . ?
N3 C56 1.418(4) . ?
N3 C59 1.422(4) . ?
N3 C65 1.421(4) . ?
C41 N1 1.139(4) . ?
C53 C54 1.393(4) . ?
C53 C43 1.482(4) . ?
C16 H16 0.9500 . ?
C35 H35 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.382(4) . ?
C23 C24 1.399(4) . ?
C56 C57 1.380(4) . ?
C28 C29 1.443(4) . ?
C28 C27 1.413(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.371(5) . ?
C10 C11 1.379(5) . ?
C29 C30 1.391(4) . ?
C29 C24 1.413(4) . ?
C57 H57 0.9500 . ?
C21 C22 1.425(4) . ?
C21 C30 1.384(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.375(5) . ?
C54 H54 0.9500 . ?
C33 C31 1.390(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.391(4) . ?
C60 C62 1.367(5) . ?
C31 C32 1.449(4) . ?
C61 H61 0.9500 . ?
C61 C59 1.389(5) . ?
C27 C26 1.445(4) . ?
C30 H30 0.9500 . ?
N7 C32 1.133(4) . ?
C24 C25 1.467(4) . ?
N2 C50 1.137(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.363(5) . ?
C47 H47 0.9500 . ?
C47 C46 1.385(4) . ?
C47 C48 1.388(4) . ?
C26 C25 1.412(4) . ?
C26 C45 1.395(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.380(4) . ?
C5 C6 1.380(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.393(4) . ?
C25 C42 1.400(4) . ?
C59 C64 1.389(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.379(4) . ?
C51 C49 1.380(5) . ?
C3 C8 1.382(5) . ?
C52 H52 0.9500 . ?
C52 C46 1.385(4) . ?
C70 H70 0.9500 . ?
C70 C65 1.381(4) . ?
C70 C69 1.379(5) . ?
C65 C66 1.386(5) . ?
C12 H12 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.376(5) . ?
C67 C66 1.386(5) . ?
C43 C45 1.380(4) . ?
C43 C44 1.414(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.387(5) . ?
O1 H1 0.8400 . ?
O1 C2 1.399(5) . ?
C42 H42 0.9500 . ?
C42 C44 1.385(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.392(4) . ?
C64 H64 0.9500 . ?
C64 C63 1.382(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.375(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.502(6) . ?
C50 C49 1.443(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.369(5) . ?
C45 H45 0.9500 . ?
C7 H7 0.9500 . ?
C66 H66 0.9500 . ?
C69 H69 0.9500 . ?
C44 C46 1.497(4) . ?
C63 H63 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.391(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?

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
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C15 C20 C19 120.2(3) . . ?
C40 C39 C38 120.0(3) . . ?
C40 C39 C41 119.8(3) . . ?
C38 C39 C41 120.2(3) . . ?
C33 N6 C27 116.5(3) . . ?
C15 N4 C9 120.8(2) . . ?
C15 N4 C3 119.6(2) . . ?
C3 N4 C9 119.1(3) . . ?
C19 C18 C21 120.6(3) . . ?
C17 C18 C19 116.7(3) . . ?
C17 C18 C21 122.7(3) . . ?
C20 C19 C18 121.7(3) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C31 N5 C28 116.7(3) . . ?
C39 C40 H40 120.3 . . ?
C35 C40 C39 119.4(3) . . ?
C35 C40 H40 120.3 . . ?
C53 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
C57 C58 C53 121.1(3) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 C39 119.6(3) . . ?
C37 C38 H38 120.2 . . ?
C38 C37 H37 119.5 . . ?
C38 C37 C36 121.0(3) . . ?
C36 C37 H37 119.5 . . ?
N8 C34 C33 177.1(3) . . ?
C20 C15 N4 122.3(3) . . ?
C20 C15 C16 117.9(3) . . ?
C16 C15 N4 119.7(3) . . ?
C37 C36 C22 120.5(3) . . ?
C35 C36 C37 118.9(3) . . ?
C35 C36 C22 120.6(3) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C54 C55 C56 121.1(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 C18 121.3(3) . . ?
C16 C17 H17 119.4 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C9 120.0(3) . . ?
C9 C14 H14 120.0 . . ?
C56 N3 C59 118.4(3) . . ?
C56 N3 C65 119.2(2) . . ?
C65 N3 C59 120.1(3) . . ?
N1 C41 C39 178.8(3) . . ?
C58 C53 C43 121.3(3) . . ?
C54 C53 C58 117.7(3) . . ?
C54 C53 C43 121.0(3) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.4(3) . . ?
C17 C16 H16 119.3 . . ?
C40 C35 C36 121.1(3) . . ?
C40 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C22 C23 H23 118.5 . . ?
C22 C23 C24 123.0(3) . . ?
C24 C23 H23 118.5 . . ?
C55 C56 N3 119.9(3) . . ?
C57 C56 C55 118.5(3) . . ?
C57 C56 N3 121.5(3) . . ?
N5 C28 C29 118.1(3) . . ?
N5 C28 C27 120.9(3) . . ?
C27 C28 C29 120.9(2) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C30 C29 C28 121.0(2) . . ?
C30 C29 C24 119.8(3) . . ?
C24 C29 C28 119.1(3) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 C58 120.6(3) . . ?
C56 C57 H57 119.7 . . ?
C22 C21 C18 122.3(3) . . ?
C30 C21 C18 120.4(2) . . ?
C30 C21 C22 117.2(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C55 C54 C53 120.8(3) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
N6 C33 C34 117.0(3) . . ?
N6 C33 C31 122.3(3) . . ?
C31 C33 C34 120.6(3) . . ?
C23 C22 C36 116.5(2) . . ?
C23 C22 C21 119.6(3) . . ?
C21 C22 C36 123.7(3) . . ?
C61 C60 H60 119.8 . . ?
C62 C60 H60 119.8 . . ?
C62 C60 C61 120.3(4) . . ?
C14 C9 N4 119.7(3) . . ?
C10 C9 N4 120.9(3) . . ?
C10 C9 C14 119.4(3) . . ?
N5 C31 C33 122.1(2) . . ?
N5 C31 C32 117.9(3) . . ?
C33 C31 C32 120.0(3) . . ?
C60 C61 H61 120.0 . . ?
C59 C61 C60 119.9(3) . . ?
C59 C61 H61 120.0 . . ?
N6 C27 C28 121.4(2) . . ?
N6 C27 C26 118.3(3) . . ?
C28 C27 C26 120.2(3) . . ?
C29 C30 H30 118.5 . . ?
C21 C30 C29 123.1(2) . . ?
C21 C30 H30 118.5 . . ?
C23 C24 C29 117.1(3) . . ?
C23 C24 C25 122.7(2) . . ?
C29 C24 C25 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.7(3) . . ?
C48 C47 H47 119.7 . . ?
C25 C26 C27 119.4(3) . . ?
C45 C26 C27 120.7(3) . . ?
C45 C26 C25 119.8(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C6 C5 C4 120.6(3) . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 119.9(3) . . ?
C3 C4 H4 120.0 . . ?
C26 C25 C24 120.0(2) . . ?
C42 C25 C24 122.5(3) . . ?
C42 C25 C26 117.4(3) . . ?
C61 C59 N3 120.7(3) . . ?
C61 C59 C64 119.6(3) . . ?
C64 C59 N3 119.7(3) . . ?
C52 C51 H51 120.3 . . ?
C52 C51 C49 119.4(3) . . ?
C49 C51 H51 120.3 . . ?
C4 C3 N4 121.0(3) . . ?
C8 C3 N4 119.7(3) . . ?
C8 C3 C4 119.3(3) . . ?
C51 C52 H52 119.5 . . ?
C51 C52 C46 120.9(3) . . ?
C46 C52 H52 119.5 . . ?
C65 C70 H70 119.6 . . ?
C69 C70 H70 119.6 . . ?
C69 C70 C65 120.8(3) . . ?
C70 C65 N3 119.4(3) . . ?
C70 C65 C66 118.7(3) . . ?
C66 C65 N3 121.9(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 119.9 . . ?
C68 C67 H67 119.5 . . ?
C68 C67 C66 120.9(3) . . ?
C66 C67 H67 119.5 . . ?
C45 C43 C53 119.8(3) . . ?
C45 C43 C44 117.9(3) . . ?
C44 C43 C53 122.3(2) . . ?
C60 C62 H62 120.0 . . ?
C60 C62 C63 119.9(3) . . ?
C63 C62 H62 120.0 . . ?
C2 O1 H1 109.5 . . ?
C25 C42 H42 118.9 . . ?
C44 C42 C25 122.2(3) . . ?
C44 C42 H42 118.9 . . ?
C3 C8 H8 120.0 . . ?
C3 C8 C7 120.0(3) . . ?
C7 C8 H8 120.0 . . ?
C59 C64 H64 120.1 . . ?
C63 C64 C59 119.8(3) . . ?
C63 C64 H64 120.1 . . ?
C67 C68 H68 120.6 . . ?
C69 C68 C67 118.8(3) . . ?
C69 C68 H68 120.6 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N2 C50 C49 177.7(4) . . ?
N7 C32 C31 175.3(4) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
C26 C45 H45 118.8 . . ?
C43 C45 C26 122.4(3) . . ?
C43 C45 H45 118.8 . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.5(3) . . ?
C6 C7 H7 119.7 . . ?
C65 C66 C67 120.0(3) . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C70 C69 H69 119.6 . . ?
C68 C69 C70 120.7(3) . . ?
C68 C69 H69 119.6 . . ?
C43 C44 C46 122.0(3) . . ?
C42 C44 C43 119.9(2) . . ?
C42 C44 C46 117.9(3) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 C62 120.4(4) . . ?
C64 C63 H63 119.8 . . ?
C47 C46 C44 120.9(3) . . ?
C52 C46 C47 119.2(3) . . ?
C52 C46 C44 119.9(3) . . ?
C47 C48 H48 120.5 . . ?
C47 C48 C49 119.0(3) . . ?
C49 C48 H48 120.5 . . ?
O1 C2 C1 114.8(4) . . ?
O1 C2 H2A 108.6 . . ?
O1 C2 H2B 108.6 . . ?
C1 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.5 . . ?
C51 C49 C50 117.8(3) . . ?
C51 C49 C48 120.7(3) . . ?
C48 C49 C50 121.4(3) . . ?

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
C20 C15 C16 C17 -6.7(4) . . . . ?
C39 C40 C35 C36 -0.1(5) . . . . ?
C39 C38 C37 C36 0.0(5) . . . . ?
N6 C33 C31 N5 -1.9(5) . . . . ?
N6 C33 C31 C32 178.5(3) . . . . ?
N6 C27 C26 C25 -176.0(3) . . . . ?
N6 C27 C26 C45 4.7(4) . . . . ?
N4 C15 C16 C17 171.1(3) . . . . ?
N4 C3 C8 C7 179.5(3) . . . . ?
C18 C17 C16 C15 -1.7(5) . . . . ?
C18 C21 C22 C36 0.2(5) . . . . ?
C18 C21 C22 C23 176.7(3) . . . . ?
C18 C21 C30 C29 -174.2(3) . . . . ?
C19 C20 C15 N4 -168.6(3) . . . . ?
C19 C20 C15 C16 9.2(4) . . . . ?
C19 C18 C17 C16 7.4(4) . . . . ?
C19 C18 C21 C22 -143.7(3) . . . . ?
C19 C18 C21 C30 33.4(4) . . . . ?
N5 C28 C29 C30 1.2(4) . . . . ?
N5 C28 C29 C24 178.0(3) . . . . ?
N5 C28 C27 N6 -0.9(4) . . . . ?
N5 C28 C27 C26 179.2(3) . . . . ?
C40 C39 C38 C37 0.5(5) . . . . ?
C58 C53 C54 C55 -4.4(4) . . . . ?
C58 C53 C43 C45 -41.1(4) . . . . ?
C58 C53 C43 C44 139.3(3) . . . . ?
C38 C39 C40 C35 -0.5(5) . . . . ?
C38 C37 C36 C35 -0.6(5) . . . . ?
C38 C37 C36 C22 176.7(3) . . . . ?
C37 C36 C35 C40 0.6(5) . . . . ?
C37 C36 C22 C23 -113.4(3) . . . . ?
C37 C36 C22 C21 63.2(4) . . . . ?
C34 C33 C31 N5 -177.9(3) . . . . ?
C34 C33 C31 C32 2.5(5) . . . . ?
C15 C20 C19 C18 -3.4(5) . . . . ?
C15 N4 C9 C14 -55.5(4) . . . . ?
C15 N4 C9 C10 126.1(4) . . . . ?
C15 N4 C3 C4 -31.7(4) . . . . ?
C15 N4 C3 C8 147.8(3) . . . . ?
C55 C56 C57 C58 -3.8(5) . . . . ?
C17 C18 C19 C20 -4.9(4) . . . . ?
C17 C18 C21 C22 34.1(4) . . . . ?
C17 C18 C21 C30 -148.8(3) . . . . ?
C14 C13 C12 C11 0.0(6) . . . . ?
N3 C56 C57 C58 173.5(3) . . . . ?
N3 C59 C64 C63 -179.6(3) . . . . ?
N3 C65 C66 C67 179.6(3) . . . . ?
C41 C39 C40 C35 177.7(3) . . . . ?
C41 C39 C38 C37 -177.6(3) . . . . ?
C53 C58 C57 C56 0.2(5) . . . . ?
C53 C43 C45 C26 -177.5(3) . . . . ?
C53 C43 C44 C42 174.4(3) . . . . ?
C53 C43 C44 C46 -9.0(5) . . . . ?
C35 C36 C22 C23 63.8(4) . . . . ?
C35 C36 C22 C21 -119.6(3) . . . . ?
C23 C24 C25 C26 178.7(3) . . . . ?
C23 C24 C25 C42 0.8(5) . . . . ?
C56 C55 C54 C53 0.8(5) . . . . ?
C56 N3 C59 C61 29.1(5) . . . . ?
C56 N3 C59 C64 -151.2(3) . . . . ?
C56 N3 C65 C70 55.7(4) . . . . ?
C56 N3 C65 C66 -124.5(3) . . . . ?
C28 N5 C31 C33 0.3(4) . . . . ?
C28 N5 C31 C32 179.9(3) . . . . ?
C28 C29 C30 C21 174.4(3) . . . . ?
C28 C29 C24 C23 -177.7(3) . . . . ?
C28 C29 C24 C25 1.8(4) . . . . ?
C28 C27 C26 C25 3.9(4) . . . . ?
C28 C27 C26 C45 -175.4(3) . . . . ?
C10 C11 C12 C13 -0.4(6) . . . . ?
C29 C28 C27 N6 177.0(3) . . . . ?
C29 C28 C27 C26 -2.9(4) . . . . ?
C29 C24 C25 C26 -0.7(4) . . . . ?
C29 C24 C25 C42 -178.6(3) . . . . ?
C57 C58 C53 C54 3.9(4) . . . . ?
C57 C58 C53 C43 -175.2(3) . . . . ?
C21 C18 C19 C20 173.0(3) . . . . ?
C21 C18 C17 C16 -170.4(3) . . . . ?
C13 C14 C9 N4 -177.4(3) . . . . ?
C13 C14 C9 C10 1.1(5) . . . . ?
C54 C55 C56 N3 -174.0(3) . . . . ?
C54 C55 C56 C57 3.4(5) . . . . ?
C54 C53 C43 C45 139.8(3) . . . . ?
C54 C53 C43 C44 -39.9(4) . . . . ?
C33 N6 C27 C28 -0.7(4) . . . . ?
C33 N6 C27 C26 179.2(3) . . . . ?
C22 C36 C35 C40 -176.7(3) . . . . ?
C22 C23 C24 C29 3.5(4) . . . . ?
C22 C23 C24 C25 -175.9(3) . . . . ?
C22 C21 C30 C29 3.1(4) . . . . ?
C60 C61 C59 N3 180.0(3) . . . . ?
C60 C61 C59 C64 0.4(5) . . . . ?
C60 C62 C63 C64 1.0(6) . . . . ?
C9 N4 C15 C20 -36.8(5) . . . . ?
C9 N4 C15 C16 145.5(3) . . . . ?
C9 N4 C3 C4 140.1(3) . . . . ?
C9 N4 C3 C8 -40.3(4) . . . . ?
C9 C14 C13 C12 -0.4(5) . . . . ?
C9 C10 C11 C12 1.1(6) . . . . ?
C31 N5 C28 C29 -176.9(3) . . . . ?
C31 N5 C28 C27 1.1(4) . . . . ?
C61 C60 C62 C63 -0.6(6) . . . . ?
C61 C59 C64 C63 0.0(5) . . . . ?
C27 N6 C33 C34 178.2(3) . . . . ?
C27 N6 C33 C31 2.1(4) . . . . ?
C27 C28 C29 C30 -176.7(3) . . . . ?
C27 C28 C29 C24 0.0(4) . . . . ?
C27 C26 C25 C24 -2.1(4) . . . . ?
C27 C26 C25 C42 175.9(3) . . . . ?
C27 C26 C45 C43 -177.8(3) . . . . ?
C30 C29 C24 C23 -0.9(4) . . . . ?
C30 C29 C24 C25 178.6(3) . . . . ?
C30 C21 C22 C36 -177.0(3) . . . . ?
C30 C21 C22 C23 -0.4(4) . . . . ?
C24 C23 C22 C36 173.9(3) . . . . ?
C24 C23 C22 C21 -2.9(5) . . . . ?
C24 C29 C30 C21 -2.4(5) . . . . ?
C24 C25 C42 C44 179.7(3) . . . . ?
C11 C10 C9 N4 177.0(3) . . . . ?
C11 C10 C9 C14 -1.5(5) . . . . ?
C47 C48 C49 C51 -1.7(5) . . . . ?
C47 C48 C49 C50 178.4(3) . . . . ?
C26 C25 C42 C44 1.7(4) . . . . ?
C5 C4 C3 N4 178.3(3) . . . . ?
C5 C4 C3 C8 -1.2(5) . . . . ?
C5 C6 C7 C8 -0.7(5) . . . . ?
C4 C5 C6 C7 -1.5(5) . . . . ?
C4 C3 C8 C7 -0.9(5) . . . . ?
C25 C26 C45 C43 2.9(5) . . . . ?
C25 C42 C44 C43 3.4(5) . . . . ?
C25 C42 C44 C46 -173.4(3) . . . . ?
C59 N3 C56 C55 56.9(4) . . . . ?
C59 N3 C56 C57 -120.4(3) . . . . ?
C59 N3 C65 C70 -141.7(3) . . . . ?
C59 N3 C65 C66 38.1(4) . . . . ?
C59 C64 C63 C62 -0.7(6) . . . . ?
C51 C52 C46 C47 -0.8(5) . . . . ?
C51 C52 C46 C44 -179.4(3) . . . . ?
C3 N4 C15 C20 134.9(3) . . . . ?
C3 N4 C15 C16 -42.8(4) . . . . ?
C3 N4 C9 C14 132.8(3) . . . . ?
C3 N4 C9 C10 -45.7(4) . . . . ?
C3 C8 C7 C6 1.9(5) . . . . ?
C52 C51 C49 C50 -178.3(3) . . . . ?
C52 C51 C49 C48 1.8(5) . . . . ?
C70 C65 C66 C67 -0.6(4) . . . . ?
C65 N3 C56 C55 -140.2(3) . . . . ?
C65 N3 C56 C57 42.5(4) . . . . ?
C65 N3 C59 C61 -133.6(3) . . . . ?
C65 N3 C59 C64 46.0(5) . . . . ?
C65 C70 C69 C68 0.3(5) . . . . ?
C67 C68 C69 C70 -0.2(5) . . . . ?
C43 C53 C54 C55 174.8(3) . . . . ?
C43 C44 C46 C47 132.8(3) . . . . ?
C43 C44 C46 C52 -48.7(4) . . . . ?
C62 C60 C61 C59 -0.1(6) . . . . ?
C42 C44 C46 C47 -50.6(4) . . . . ?
C42 C44 C46 C52 127.9(3) . . . . ?
C68 C67 C66 C65 0.7(5) . . . . ?
C6 C5 C4 C3 2.5(5) . . . . ?
C45 C26 C25 C24 177.2(3) . . . . ?
C45 C26 C25 C42 -4.8(4) . . . . ?
C45 C43 C44 C42 -5.3(4) . . . . ?
C45 C43 C44 C46 171.4(3) . . . . ?
C66 C67 C68 C69 -0.3(5) . . . . ?
C69 C70 C65 N3 179.9(3) . . . . ?
C69 C70 C65 C66 0.1(5) . . . . ?
C44 C43 C45 C26 2.2(4) . . . . ?
C46 C47 C48 C49 0.4(5) . . . . ?
C48 C47 C46 C52 0.9(5) . . . . ?
C48 C47 C46 C44 179.4(3) . . . . ?
C49 C51 C52 C46 -0.5(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
