# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2329072'
loop_
_audit_author_name
_audit_author_address
'Kerim Samedov'
;UBC
Canada
;
_audit_update_record             
;
2024-01-29 deposited with the CCDC.	2025-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38.85 H25.18 N5 O0.85'
_chemical_formula_weight         575.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           30
_space_group_name_H-M_alt        'P n c 2'
_space_group_name_Hall           'P 2 -2bc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'

_cell_length_a                   8.1689(2)
_cell_length_b                   36.9002(9)
_cell_length_c                   9.8982(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2983.66(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    180.00(10)
_cell_measurement_reflns_used    17915
_cell_measurement_theta_min      2.1420
_cell_measurement_theta_max      29.5640

_exptl_crystal_description       plate-like
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.62420
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.617
_oxdiff_exptl_absorpt_empirical_full_max 1.522
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      180.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       ?
_diffrn_reflns_number            36341
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.130
_diffrn_reflns_theta_max         29.641
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7621
_reflns_number_gt                6586
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.853
_reflns_Friedel_fraction_max     0.881
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0890P)²+1.6151P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2613 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(7)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         7621
_refine_ls_number_parameters     417
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1817
_refine_ls_wR_factor_gt          0.1756
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.494(3) 0.4935(4) 0.9085(11) 0.098(4) Uani 0.403(9) 1 d D . P A -1
H1 H 0.5826 0.4904 0.9505 0.118 Uiso 0.403(9) 1 calc R U P A -1
C39 C 0.367(3) 0.5003(7) 1.002(2) 0.126(7) Uani 0.403(9) 1 d D . P A -1
O2 O 0.8223(18) 0.4837(3) 0.9464(11) 0.098(4) Uani 0.444(10) 1 d D . P . .
H2A H 0.8300 0.4779 0.8646 0.118 Uiso 0.444(10) 1 calc DR U P . .
C40 C 0.886(3) 0.5191(5) 0.9650(19) 0.126(7) Uani 0.444(10) 1 d D . P . .
H40A H 0.8021 0.5370 0.9417 0.188 Uiso 0.444(10) 1 calc R U P . .
H40B H 0.9817 0.5225 0.9065 0.188 Uiso 0.444(10) 1 calc R U P . .
H40C H 0.9185 0.5223 1.0596 0.188 Uiso 0.444(10) 1 calc R U P . .
N1 N 0.0367(4) 0.74565(8) 0.2671(3) 0.0355(7) Uani 1 1 d . . . . .
N2 N 0.7420(4) 0.50282(8) 0.3823(4) 0.0400(7) Uani 1 1 d . . . . .
N3 N 0.7994(5) 0.47969(9) 0.6502(4) 0.0482(8) Uani 1 1 d D . . . .
N4 N 1.1933(5) 0.35271(10) 0.5060(5) 0.0609(11) Uani 1 1 d . . . . .
N5 N 1.1357(6) 0.39147(13) 0.1221(5) 0.0702(13) Uani 1 1 d . . . . .
C1 C -0.1170(4) 0.74027(9) 0.2029(4) 0.0347(7) Uani 1 1 d . . . . .
C2 C -0.2118(5) 0.70979(11) 0.2321(4) 0.0422(9) Uani 1 1 d . . . . .
H2 H -0.1729 0.6923 0.2948 0.051 Uiso 1 1 calc R U . . .
C3 C -0.3629(5) 0.70484(12) 0.1701(5) 0.0520(11) Uani 1 1 d . . . . .
H3 H -0.4253 0.6837 0.1890 0.062 Uiso 1 1 calc R U . . .
C4 C -0.4232(5) 0.73062(12) 0.0805(5) 0.0487(10) Uani 1 1 d . . . . .
H4 H -0.5276 0.7275 0.0400 0.058 Uiso 1 1 calc R U . . .
C5 C -0.3302(5) 0.76087(11) 0.0508(4) 0.0439(9) Uani 1 1 d . . . . .
H5 H -0.3709 0.7785 -0.0108 0.053 Uiso 1 1 calc R U . . .
C6 C -0.1777(5) 0.76578(10) 0.1101(4) 0.0389(8) Uani 1 1 d . . . . .
H6 H -0.1141 0.7865 0.0878 0.047 Uiso 1 1 calc R U . . .
C7 C 0.0913(5) 0.78086(9) 0.3017(4) 0.0350(7) Uani 1 1 d . . . . .
C8 C -0.0249(5) 0.80765(10) 0.3400(4) 0.0424(8) Uani 1 1 d . . . . .
H8 H -0.1376 0.8015 0.3461 0.051 Uiso 1 1 calc R U . . .
C9 C 0.0250(6) 0.84238(11) 0.3682(4) 0.0461(9) Uani 1 1 d . . . . .
H9 H -0.0544 0.8602 0.3909 0.055 Uiso 1 1 calc R U . . .
C10 C 0.1915(6) 0.85212(10) 0.3641(4) 0.0439(9) Uani 1 1 d . . . . .
C11 C 0.2465(7) 0.88780(12) 0.3966(5) 0.0558(12) Uani 1 1 d . . . . .
H11 H 0.1684 0.9061 0.4166 0.067 Uiso 1 1 calc R U . . .
C12 C 0.4101(8) 0.89614(13) 0.3994(6) 0.0650(14) Uani 1 1 d . . . . .
H12 H 0.4449 0.9199 0.4225 0.078 Uiso 1 1 calc R U . . .
C13 C 0.5259(7) 0.86917(14) 0.3679(6) 0.0702(16) Uani 1 1 d . . . . .
H13 H 0.6393 0.8748 0.3705 0.084 Uiso 1 1 calc R U . . .
C14 C 0.4766(6) 0.83455(13) 0.3330(6) 0.0577(12) Uani 1 1 d . . . . .
H14 H 0.5565 0.8169 0.3094 0.069 Uiso 1 1 calc R U . . .
C15 C 0.3100(5) 0.82511(11) 0.3322(4) 0.0430(9) Uani 1 1 d . . . . .
C16 C 0.2546(5) 0.78977(9) 0.2983(4) 0.0377(8) Uani 1 1 d . . . . .
H16 H 0.3322 0.7719 0.2727 0.045 Uiso 1 1 calc R U . . .
C17 C 0.1355(4) 0.71481(9) 0.2978(4) 0.0333(7) Uani 1 1 d . . . . .
C18 C 0.1544(5) 0.68726(10) 0.2005(4) 0.0391(8) Uani 1 1 d . . . . .
H18 H 0.1062 0.6897 0.1136 0.047 Uiso 1 1 calc R U . . .
C19 C 0.2440(4) 0.65654(10) 0.2325(4) 0.0382(8) Uani 1 1 d . . . . .
H19 H 0.2565 0.6382 0.1662 0.046 Uiso 1 1 calc R U . . .
C20 C 0.3165(4) 0.65167(9) 0.3591(4) 0.0353(7) Uani 1 1 d . . . . .
C21 C 0.2988(5) 0.67970(10) 0.4545(4) 0.0381(8) Uani 1 1 d . . . . .
H21 H 0.3487 0.6774 0.5408 0.046 Uiso 1 1 calc R U . . .
C22 C 0.2094(4) 0.71062(9) 0.4242(4) 0.0349(7) Uani 1 1 d . . . . .
H22 H 0.1984 0.7292 0.4901 0.042 Uiso 1 1 calc R U . . .
C23 C 0.4098(4) 0.61814(9) 0.3933(4) 0.0357(7) Uani 1 1 d . . . . .
C24 C 0.4271(5) 0.60622(10) 0.5274(5) 0.0424(9) Uani 1 1 d . . . . .
H24 H 0.3782 0.6199 0.5980 0.051 Uiso 1 1 calc R U . . .
C25 C 0.5146(5) 0.57479(10) 0.5596(4) 0.0410(8) Uani 1 1 d . . . . .
H25 H 0.5252 0.5675 0.6512 0.049 Uiso 1 1 calc R U . . .
C26 C 0.5864(5) 0.55419(10) 0.4572(4) 0.0366(7) Uani 1 1 d . . . . .
C27 C 0.5693(5) 0.56574(10) 0.3235(4) 0.0411(8) Uani 1 1 d . . . . .
H27 H 0.6170 0.5518 0.2530 0.049 Uiso 1 1 calc R U . . .
C28 C 0.4832(5) 0.59742(10) 0.2916(4) 0.0423(8) Uani 1 1 d . . . . .
H28 H 0.4745 0.6049 0.2001 0.051 Uiso 1 1 calc R U . . .
C29 C 0.6835(5) 0.52079(10) 0.4853(4) 0.0377(8) Uani 1 1 d . . . . .
C30 C 0.7127(6) 0.50873(11) 0.6217(5) 0.0472(10) Uani 1 1 d . . . . .
H30 H 0.6674 0.5223 0.6941 0.057 Uiso 1 1 calc R U . . .
C31 C 0.8623(5) 0.46085(10) 0.5446(5) 0.0418(9) Uani 1 1 d . . . . .
C32 C 0.8331(5) 0.47208(9) 0.4089(5) 0.0389(8) Uani 1 1 d . . . . .
C33 C 0.8994(5) 0.45265(10) 0.3026(5) 0.0446(9) Uani 1 1 d . . . . .
H33 H 0.8802 0.4603 0.2123 0.054 Uiso 1 1 calc R U . . .
C34 C 0.9931(5) 0.42230(10) 0.3269(5) 0.0434(9) Uani 1 1 d . . . . .
C35 C 1.0192(5) 0.41024(10) 0.4641(5) 0.0413(9) Uani 1 1 d . . . . .
C36 C 0.9554(5) 0.42892(10) 0.5680(5) 0.0460(9) Uani 1 1 d . . . . .
H36 H 0.9727 0.4207 0.6578 0.055 Uiso 1 1 calc R U . . .
C37 C 1.1157(5) 0.37770(10) 0.4867(5) 0.0445(9) Uani 1 1 d . . . . .
C38 C 1.0710(5) 0.40392(11) 0.2112(5) 0.0498(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
O1 C39 1.41(3) . ?
O1 H1 0.8400 . ?
O2 C40 1.420(19) . ?
O2 H2A 0.8400 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N1 C7 1.416(4) . ?
N1 C1 1.421(4) . ?
N1 C17 1.427(4) . ?
N2 C29 1.307(5) . ?
N2 C32 1.382(5) . ?
N3 C30 1.315(5) . ?
N3 C31 1.356(6) . ?
N4 C37 1.135(5) . ?
N5 C38 1.126(6) . ?
C1 C2 1.396(5) . ?
C1 C6 1.406(5) . ?
C2 C3 1.390(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C16 1.374(5) . ?
C7 C8 1.422(5) . ?
C8 C9 1.373(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.407(6) . ?
C9 H9 0.9500 . ?
C10 C15 1.425(6) . ?
C10 C11 1.428(6) . ?
C11 C12 1.371(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.408(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.405(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.421(5) . ?
C16 H16 0.9500 . ?
C17 C22 1.398(5) . ?
C17 C18 1.409(5) . ?
C18 C19 1.386(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.408(5) . ?
C20 C23 1.492(5) . ?
C21 C22 1.388(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.399(6) . ?
C23 C24 1.405(6) . ?
C24 C25 1.399(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(6) . ?
C26 C29 1.492(5) . ?
C27 C28 1.401(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.441(6) . ?
C30 H30 0.9500 . ?
C31 C36 1.421(5) . ?
C31 C32 1.426(6) . ?
C32 C33 1.384(6) . ?
C33 C34 1.378(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.445(6) . ?
C34 C38 1.475(6) . ?
C35 C36 1.343(6) . ?
C35 C37 1.454(5) . ?
C36 H36 0.9500 . ?

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
C39 O1 H1 109.5 . . ?
C40 O2 H2A 109.5 . . ?
O2 C40 H40A 109.5 . . ?
O2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C7 N1 C1 121.0(3) . . ?
C7 N1 C17 120.1(3) . . ?
C1 N1 C17 118.9(3) . . ?
C29 N2 C32 117.7(4) . . ?
C30 N3 C31 117.1(4) . . ?
C2 C1 C6 118.6(3) . . ?
C2 C1 N1 120.7(3) . . ?
C6 C1 N1 120.7(3) . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 120.4(4) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C16 C7 N1 121.3(3) . . ?
C16 C7 C8 119.2(3) . . ?
N1 C7 C8 119.5(3) . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 121.3(4) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C15 119.0(4) . . ?
C9 C10 C11 122.2(4) . . ?
C15 C10 C11 118.7(4) . . ?
C12 C11 C10 121.2(5) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 119.4(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.8(5) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.8(5) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C16 122.5(4) . . ?
C14 C15 C10 118.9(4) . . ?
C16 C15 C10 118.5(4) . . ?
C7 C16 C15 121.5(4) . . ?
C7 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C22 C17 C18 119.0(3) . . ?
C22 C17 N1 121.5(3) . . ?
C18 C17 N1 119.4(3) . . ?
C19 C18 C17 119.4(4) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 122.3(3) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C19 C20 C21 117.6(3) . . ?
C19 C20 C23 121.8(3) . . ?
C21 C20 C23 120.6(4) . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C17 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
C28 C23 C24 117.7(3) . . ?
C28 C23 C20 120.6(4) . . ?
C24 C23 C20 121.7(3) . . ?
C25 C24 C23 121.7(4) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C26 C25 C24 120.0(4) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 118.7(3) . . ?
C25 C26 C29 122.5(4) . . ?
C27 C26 C29 118.8(3) . . ?
C26 C27 C28 121.2(4) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C23 C28 C27 120.6(4) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
N2 C29 C30 120.9(3) . . ?
N2 C29 C26 117.9(4) . . ?
C30 C29 C26 121.2(3) . . ?
N3 C30 C29 122.8(4) . . ?
N3 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
N3 C31 C36 120.1(4) . . ?
N3 C31 C32 120.9(3) . . ?
C36 C31 C32 118.9(4) . . ?
N2 C32 C33 119.4(4) . . ?
N2 C32 C31 120.5(4) . . ?
C33 C32 C31 120.0(3) . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.8(4) . . ?
C33 C34 C38 118.5(4) . . ?
C35 C34 C38 121.6(4) . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 C37 121.1(4) . . ?
C34 C35 C37 118.6(4) . . ?
C35 C36 C31 120.6(4) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
N4 C37 C35 178.5(5) . . ?
N5 C38 C34 176.3(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
C7 N1 C1 C2 -144.6(4) . . . . ?
C17 N1 C1 C2 34.7(5) . . . . ?
C7 N1 C1 C6 34.5(5) . . . . ?
C17 N1 C1 C6 -146.2(4) . . . . ?
C6 C1 C2 C3 0.2(6) . . . . ?
N1 C1 C2 C3 179.3(4) . . . . ?
C1 C2 C3 C4 -1.5(7) . . . . ?
C2 C3 C4 C5 1.6(7) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C4 C5 C6 C1 -1.0(6) . . . . ?
C2 C1 C6 C5 1.0(6) . . . . ?
N1 C1 C6 C5 -178.1(4) . . . . ?
C1 N1 C7 C16 -146.8(4) . . . . ?
C17 N1 C7 C16 34.0(6) . . . . ?
C1 N1 C7 C8 32.8(5) . . . . ?
C17 N1 C7 C8 -146.4(4) . . . . ?
C16 C7 C8 C9 2.5(6) . . . . ?
N1 C7 C8 C9 -177.1(4) . . . . ?
C7 C8 C9 C10 -1.9(6) . . . . ?
C8 C9 C10 C15 -1.0(6) . . . . ?
C8 C9 C10 C11 -178.3(4) . . . . ?
C9 C10 C11 C12 176.2(5) . . . . ?
C15 C10 C11 C12 -1.0(7) . . . . ?
C10 C11 C12 C13 0.9(8) . . . . ?
C11 C12 C13 C14 0.5(8) . . . . ?
C12 C13 C14 C15 -1.9(8) . . . . ?
C13 C14 C15 C16 -179.4(5) . . . . ?
C13 C14 C15 C10 1.8(7) . . . . ?
C9 C10 C15 C14 -177.7(4) . . . . ?
C11 C10 C15 C14 -0.3(6) . . . . ?
C9 C10 C15 C16 3.4(6) . . . . ?
C11 C10 C15 C16 -179.2(4) . . . . ?
N1 C7 C16 C15 179.6(4) . . . . ?
C8 C7 C16 C15 0.0(6) . . . . ?
C14 C15 C16 C7 178.2(4) . . . . ?
C10 C15 C16 C7 -3.0(6) . . . . ?
C7 N1 C17 C22 45.8(5) . . . . ?
C1 N1 C17 C22 -133.5(4) . . . . ?
C7 N1 C17 C18 -136.5(4) . . . . ?
C1 N1 C17 C18 44.2(5) . . . . ?
C22 C17 C18 C19 0.8(6) . . . . ?
N1 C17 C18 C19 -177.0(3) . . . . ?
C17 C18 C19 C20 0.2(6) . . . . ?
C18 C19 C20 C21 -1.3(6) . . . . ?
C18 C19 C20 C23 178.7(3) . . . . ?
C19 C20 C21 C22 1.3(6) . . . . ?
C23 C20 C21 C22 -178.7(3) . . . . ?
C20 C21 C22 C17 -0.4(6) . . . . ?
C18 C17 C22 C21 -0.7(5) . . . . ?
N1 C17 C22 C21 177.0(3) . . . . ?
C19 C20 C23 C28 25.4(5) . . . . ?
C21 C20 C23 C28 -154.6(4) . . . . ?
C19 C20 C23 C24 -154.5(4) . . . . ?
C21 C20 C23 C24 25.5(5) . . . . ?
C28 C23 C24 C25 0.1(5) . . . . ?
C20 C23 C24 C25 -180.0(3) . . . . ?
C23 C24 C25 C26 -0.5(6) . . . . ?
C24 C25 C26 C27 0.3(6) . . . . ?
C24 C25 C26 C29 178.9(3) . . . . ?
C25 C26 C27 C28 0.4(6) . . . . ?
C29 C26 C27 C28 -178.3(3) . . . . ?
C24 C23 C28 C27 0.6(5) . . . . ?
C20 C23 C28 C27 -179.3(3) . . . . ?
C26 C27 C28 C23 -0.9(6) . . . . ?
C32 N2 C29 C30 -0.3(5) . . . . ?
C32 N2 C29 C26 179.4(3) . . . . ?
C25 C26 C29 N2 178.2(4) . . . . ?
C27 C26 C29 N2 -3.2(5) . . . . ?
C25 C26 C29 C30 -2.1(6) . . . . ?
C27 C26 C29 C30 176.5(4) . . . . ?
C31 N3 C30 C29 0.0(6) . . . . ?
N2 C29 C30 N3 0.6(7) . . . . ?
C26 C29 C30 N3 -179.1(4) . . . . ?
C30 N3 C31 C36 -179.2(4) . . . . ?
C30 N3 C31 C32 -0.7(6) . . . . ?
C29 N2 C32 C33 -178.9(4) . . . . ?
C29 N2 C32 C31 -0.5(5) . . . . ?
N3 C31 C32 N2 1.0(6) . . . . ?
C36 C31 C32 N2 179.5(3) . . . . ?
N3 C31 C32 C33 179.5(4) . . . . ?
C36 C31 C32 C33 -2.1(6) . . . . ?
N2 C32 C33 C34 178.8(3) . . . . ?
C31 C32 C33 C34 0.3(6) . . . . ?
C32 C33 C34 C35 1.4(6) . . . . ?
C32 C33 C34 C38 -175.7(4) . . . . ?
C33 C34 C35 C36 -1.4(6) . . . . ?
C38 C34 C35 C36 175.6(4) . . . . ?
C33 C34 C35 C37 178.7(4) . . . . ?
C38 C34 C35 C37 -4.2(5) . . . . ?
C34 C35 C36 C31 -0.3(6) . . . . ?
C37 C35 C36 C31 179.5(4) . . . . ?
N3 C31 C36 C35 -179.5(4) . . . . ?
C32 C31 C36 C35 2.1(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O2 0.84 1.97 2.73(3) 149.2 .
O2 H2A N3 0.84 2.14 2.941(12) 160.0 .

_refine_diff_density_max         0.395
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2330756'
loop_
_audit_author_name
_audit_author_address
'Kerim Samedov'
;GreenCentre Canada
Canada
;
_audit_update_record             
;
2024-02-03 deposited with the CCDC.	2025-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H23 N5'
_chemical_formula_weight         549.61

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.3617(11)
_cell_length_b                   10.6853(4)
_cell_length_c                   11.8757(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.540(4)
_cell_angle_gamma                90
_cell_volume                     2798.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180.00(10)
_cell_measurement_reflns_used    6148
_cell_measurement_theta_min      1.8390
_cell_measurement_theta_max      30.4640

_exptl_crystal_description       plate-like
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.77391
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.753
_oxdiff_exptl_absorpt_empirical_full_max 1.308
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      180.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       ?
_diffrn_reflns_number            9253
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.847
_diffrn_reflns_theta_max         30.794
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9253
_reflns_number_gt                6789
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component 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)+(0.0482P)²+2.1471P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9253
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0712
_refine_ls_wR_factor_ref         0.1556
_refine_ls_wR_factor_gt          0.1437
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.10965(10) 0.6068(2) 0.10629(19) 0.0329(5) Uani 1 1 d . . . . .
N2 N 0.39929(11) 0.2447(2) 0.8350(2) 0.0347(5) Uani 1 1 d . . . . .
N3 N 0.37211(11) -0.0012(2) 0.9025(2) 0.0369(6) Uani 1 1 d . . . . .
N4 N 0.58986(13) 0.3361(3) 1.2275(2) 0.0537(8) Uani 1 1 d . . . . .
N5 N 0.54120(13) 0.0188(3) 1.3387(2) 0.0549(8) Uani 1 1 d . . . . .
C1 C 0.05854(12) 0.6830(2) 0.1094(2) 0.0313(6) Uani 1 1 d . . . . .
C2 C 0.04068(15) 0.7697(3) 0.0233(3) 0.0456(8) Uani 1 1 d . . . . .
H2 H 0.0636 0.7791 -0.0367 0.055 Uiso 1 1 calc R U . . .
C3 C -0.01033(17) 0.8425(3) 0.0244(3) 0.0555(10) Uani 1 1 d . . . . .
H3 H -0.0228 0.8992 -0.0366 0.067 Uiso 1 1 calc R U . . .
C4 C -0.04343(16) 0.8346(3) 0.1124(3) 0.0531(9) Uani 1 1 d . . . . .
H4 H -0.0780 0.8860 0.1134 0.064 Uiso 1 1 calc R U . . .
C5 C -0.02504(14) 0.7501(3) 0.1986(3) 0.0456(8) Uani 1 1 d . . . . .
H5 H -0.0468 0.7447 0.2606 0.055 Uiso 1 1 calc R U . . .
C6 C 0.02444(13) 0.6728(3) 0.1970(3) 0.0346(6) Uani 1 1 d . . . . .
H6 H 0.0352 0.6127 0.2558 0.042 Uiso 1 1 calc R U . . .
C7 C 0.13224(13) 0.5889(2) 0.0012(2) 0.0334(6) Uani 1 1 d . . . . .
C8 C 0.09573(15) 0.5405(3) -0.0927(3) 0.0429(7) Uani 1 1 d . . . . .
H8 H 0.0551 0.5184 -0.0879 0.052 Uiso 1 1 calc R U . . .
C9 C 0.11742(16) 0.5229(3) -0.1962(3) 0.0472(8) Uani 1 1 d . . . . .
H9 H 0.0910 0.4913 -0.2609 0.057 Uiso 1 1 calc R U . . .
C10 C 0.17555(16) 0.5508(3) -0.2046(3) 0.0453(8) Uani 1 1 d . . . . .
H10 H 0.1899 0.5366 -0.2745 0.054 Uiso 1 1 calc R U . . .
C11 C 0.21545(13) 0.6012(2) -0.1092(2) 0.0340(7) Uani 1 1 d . . . . .
C12 C 0.27618(15) 0.6339(3) -0.1156(3) 0.0467(8) Uani 1 1 d . . . . .
H12 H 0.2917 0.6182 -0.1840 0.056 Uiso 1 1 calc R U . . .
C13 C 0.31266(16) 0.6873(3) -0.0253(3) 0.0510(9) Uani 1 1 d . . . . .
H13 H 0.3534 0.7078 -0.0306 0.061 Uiso 1 1 calc R U . . .
C14 C 0.28991(14) 0.7120(3) 0.0758(3) 0.0422(7) Uani 1 1 d . . . . .
H14 H 0.3155 0.7508 0.1379 0.051 Uiso 1 1 calc R U . . .
C15 C 0.23231(13) 0.6818(2) 0.0867(3) 0.0346(6) Uani 1 1 d . . . . .
H15 H 0.2181 0.6993 0.1562 0.041 Uiso 1 1 calc R U . . .
C16 C 0.19264(13) 0.6238(2) -0.0055(2) 0.0312(6) Uani 1 1 d . . . . .
C17 C 0.13924(12) 0.5400(2) 0.2035(2) 0.0298(6) Uani 1 1 d . . . . .
C18 C 0.15304(12) 0.5981(2) 0.3096(2) 0.0318(6) Uani 1 1 d . . . . .
H18 H 0.1394 0.6809 0.3195 0.038 Uiso 1 1 calc R U . . .
C19 C 0.18655(12) 0.5354(2) 0.4004(2) 0.0314(6) Uani 1 1 d . . . . .
H19 H 0.1953 0.5761 0.4724 0.038 Uiso 1 1 calc R U . . .
C20 C 0.20794(11) 0.4140(2) 0.3896(2) 0.0277(6) Uani 1 1 d . . . . .
C21 C 0.19233(12) 0.3559(2) 0.2831(2) 0.0321(6) Uani 1 1 d . . . . .
H21 H 0.2052 0.2724 0.2733 0.039 Uiso 1 1 calc R U . . .
C22 C 0.15840(12) 0.4183(2) 0.1915(2) 0.0328(6) Uani 1 1 d . . . . .
H22 H 0.1483 0.3771 0.1201 0.039 Uiso 1 1 calc R U . . .
C23 C 0.24686(12) 0.3503(2) 0.4861(2) 0.0284(6) Uani 1 1 d . . . . .
C24 C 0.27929(13) 0.4195(2) 0.5762(2) 0.0333(6) Uani 1 1 d . . . . .
H24 H 0.2761 0.5082 0.5750 0.040 Uiso 1 1 calc R U . . .
C25 C 0.31567(12) 0.3625(2) 0.6665(2) 0.0327(6) Uani 1 1 d . . . . .
H25 H 0.3369 0.4120 0.7266 0.039 Uiso 1 1 calc R U . . .
C26 C 0.32156(12) 0.2326(2) 0.6707(2) 0.0295(6) Uani 1 1 d . . . . .
C27 C 0.29078(14) 0.1622(3) 0.5806(2) 0.0364(7) Uani 1 1 d . . . . .
H27 H 0.2951 0.0737 0.5808 0.044 Uiso 1 1 calc R U . . .
C28 C 0.25403(13) 0.2204(2) 0.4908(2) 0.0358(7) Uani 1 1 d . . . . .
H28 H 0.2330 0.1707 0.4306 0.043 Uiso 1 1 calc R U . . .
C29 C 0.35787(12) 0.1744(2) 0.7725(2) 0.0308(6) Uani 1 1 d . . . . .
C30 C 0.34575(13) 0.0494(3) 0.8067(2) 0.0343(6) Uani 1 1 d . . . . .
H30 H 0.3171 0.0008 0.7571 0.041 Uiso 1 1 calc R U . . .
C31 C 0.41372(12) 0.0730(3) 0.9697(2) 0.0327(6) Uani 1 1 d . . . . .
C32 C 0.42818(13) 0.1930(3) 0.9350(2) 0.0340(6) Uani 1 1 d . . . . .
C33 C 0.47370(14) 0.2639(3) 1.0030(3) 0.0391(7) Uani 1 1 d . . . . .
H33 H 0.4845 0.3444 0.9787 0.047 Uiso 1 1 calc R U . . .
C34 C 0.50222(13) 0.2152(3) 1.1049(3) 0.0376(7) Uani 1 1 d . . . . .
C35 C 0.48525(13) 0.0964(3) 1.1430(2) 0.0374(7) Uani 1 1 d . . . . .
C36 C 0.44214(13) 0.0266(3) 1.0765(2) 0.0378(7) Uani 1 1 d . . . . .
H36 H 0.4312 -0.0532 1.1020 0.045 Uiso 1 1 calc R U . . .
C37 C 0.55085(15) 0.2838(3) 1.1733(3) 0.0422(7) Uani 1 1 d . . . . .
C38 C 0.51560(14) 0.0515(3) 1.2527(3) 0.0424(7) 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 1.408(3) . ?
N1 C17 1.424(3) . ?
N1 C7 1.435(4) . ?
N2 C29 1.320(3) . ?
N2 C32 1.371(3) . ?
N3 C30 1.308(3) . ?
N3 C31 1.373(4) . ?
N4 C37 1.141(4) . ?
N5 C38 1.139(4) . ?
C1 C2 1.389(4) . ?
C1 C6 1.392(4) . ?
C2 C3 1.382(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.370(4) . ?
C7 C16 1.416(4) . ?
C8 C9 1.406(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.353(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.427(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.416(4) . ?
C11 C16 1.430(4) . ?
C12 C13 1.361(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.404(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.355(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.431(4) . ?
C15 H15 0.9500 . ?
C17 C22 1.383(4) . ?
C17 C18 1.393(4) . ?
C18 C19 1.380(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.401(4) . ?
C20 C23 1.484(4) . ?
C21 C22 1.389(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.398(4) . ?
C23 C24 1.400(4) . ?
C24 C25 1.376(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(4) . ?
C26 C29 1.478(4) . ?
C27 C28 1.382(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.435(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.401(4) . ?
C31 C36 1.412(4) . ?
C32 C33 1.411(4) . ?
C33 C34 1.373(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.420(4) . ?
C34 C37 1.445(4) . ?
C35 C36 1.363(4) . ?
C35 C38 1.448(4) . ?
C36 H36 0.9500 . ?

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
C1 N1 C17 122.6(2) . . ?
C1 N1 C7 120.3(2) . . ?
C17 N1 C7 117.1(2) . . ?
C29 N2 C32 116.3(2) . . ?
C30 N3 C31 115.5(2) . . ?
C2 C1 C6 118.4(3) . . ?
C2 C1 N1 120.1(3) . . ?
C6 C1 N1 121.5(2) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C8 C7 C16 119.9(3) . . ?
C8 C7 N1 120.7(3) . . ?
C16 C7 N1 119.3(2) . . ?
C7 C8 C9 121.1(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 122.0(3) . . ?
C12 C11 C16 119.1(3) . . ?
C10 C11 C16 118.9(3) . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 121.5(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C7 C16 C11 118.9(3) . . ?
C7 C16 C15 123.2(3) . . ?
C11 C16 C15 117.9(3) . . ?
C22 C17 C18 119.0(3) . . ?
C22 C17 N1 119.9(2) . . ?
C18 C17 N1 120.9(2) . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 122.0(3) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C19 C20 C21 117.2(2) . . ?
C19 C20 C23 121.4(2) . . ?
C21 C20 C23 121.4(2) . . ?
C22 C21 C20 121.1(2) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C17 C22 C21 120.6(3) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C28 C23 C24 116.9(2) . . ?
C28 C23 C20 122.3(2) . . ?
C24 C23 C20 120.8(2) . . ?
C25 C24 C23 121.8(2) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 118.6(3) . . ?
C27 C26 C29 122.4(2) . . ?
C25 C26 C29 118.9(2) . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C23 121.9(3) . . ?
C27 C28 H28 119.1 . . ?
C23 C28 H28 119.1 . . ?
N2 C29 C30 121.2(3) . . ?
N2 C29 C26 117.4(2) . . ?
C30 C29 C26 121.3(2) . . ?
N3 C30 C29 123.5(3) . . ?
N3 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
N3 C31 C32 121.7(3) . . ?
N3 C31 C36 118.7(3) . . ?
C32 C31 C36 119.6(3) . . ?
N2 C32 C31 121.6(3) . . ?
N2 C32 C33 118.2(3) . . ?
C31 C32 C33 120.2(3) . . ?
C34 C33 C32 119.1(3) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C33 C34 C35 120.7(3) . . ?
C33 C34 C37 120.0(3) . . ?
C35 C34 C37 119.3(3) . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 C38 121.4(3) . . ?
C34 C35 C38 118.2(3) . . ?
C35 C36 C31 119.9(3) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
N4 C37 C34 178.8(3) . . ?
N5 C38 C35 177.5(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
C17 N1 C1 C2 163.8(3) . . . . ?
C7 N1 C1 C2 -19.4(4) . . . . ?
C17 N1 C1 C6 -16.9(4) . . . . ?
C7 N1 C1 C6 159.9(3) . . . . ?
C6 C1 C2 C3 -0.9(5) . . . . ?
N1 C1 C2 C3 178.4(3) . . . . ?
C1 C2 C3 C4 2.4(6) . . . . ?
C2 C3 C4 C5 -1.3(5) . . . . ?
C3 C4 C5 C6 -1.3(5) . . . . ?
C4 C5 C6 C1 2.7(5) . . . . ?
C2 C1 C6 C5 -1.6(4) . . . . ?
N1 C1 C6 C5 179.1(3) . . . . ?
C1 N1 C7 C8 -57.9(4) . . . . ?
C17 N1 C7 C8 119.1(3) . . . . ?
C1 N1 C7 C16 121.0(3) . . . . ?
C17 N1 C7 C16 -61.9(3) . . . . ?
C16 C7 C8 C9 0.9(4) . . . . ?
N1 C7 C8 C9 179.8(3) . . . . ?
C7 C8 C9 C10 1.6(5) . . . . ?
C8 C9 C10 C11 -1.5(5) . . . . ?
C9 C10 C11 C12 -178.6(3) . . . . ?
C9 C10 C11 C16 -1.1(4) . . . . ?
C10 C11 C12 C13 176.9(3) . . . . ?
C16 C11 C12 C13 -0.7(4) . . . . ?
C11 C12 C13 C14 -0.7(5) . . . . ?
C12 C13 C14 C15 1.2(5) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C8 C7 C16 C11 -3.4(4) . . . . ?
N1 C7 C16 C11 177.6(2) . . . . ?
C8 C7 C16 C15 176.2(3) . . . . ?
N1 C7 C16 C15 -2.8(4) . . . . ?
C12 C11 C16 C7 -178.9(2) . . . . ?
C10 C11 C16 C7 3.5(4) . . . . ?
C12 C11 C16 C15 1.5(4) . . . . ?
C10 C11 C16 C15 -176.1(2) . . . . ?
C14 C15 C16 C7 179.3(3) . . . . ?
C14 C15 C16 C11 -1.1(4) . . . . ?
C1 N1 C17 C22 138.1(3) . . . . ?
C7 N1 C17 C22 -38.9(4) . . . . ?
C1 N1 C17 C18 -46.4(4) . . . . ?
C7 N1 C17 C18 136.7(3) . . . . ?
C22 C17 C18 C19 1.5(4) . . . . ?
N1 C17 C18 C19 -174.1(2) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C18 C19 C20 C21 -2.0(4) . . . . ?
C18 C19 C20 C23 176.5(3) . . . . ?
C19 C20 C21 C22 1.7(4) . . . . ?
C23 C20 C21 C22 -176.8(3) . . . . ?
C18 C17 C22 C21 -1.7(4) . . . . ?
N1 C17 C22 C21 173.9(3) . . . . ?
C20 C21 C22 C17 0.1(4) . . . . ?
C19 C20 C23 C28 160.4(3) . . . . ?
C21 C20 C23 C28 -21.1(4) . . . . ?
C19 C20 C23 C24 -20.8(4) . . . . ?
C21 C20 C23 C24 157.6(3) . . . . ?
C28 C23 C24 C25 -1.2(4) . . . . ?
C20 C23 C24 C25 -180.0(3) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
C24 C25 C26 C27 1.2(4) . . . . ?
C24 C25 C26 C29 -176.1(3) . . . . ?
C25 C26 C27 C28 -1.7(4) . . . . ?
C29 C26 C27 C28 175.5(3) . . . . ?
C26 C27 C28 C23 0.7(5) . . . . ?
C24 C23 C28 C27 0.7(4) . . . . ?
C20 C23 C28 C27 179.5(3) . . . . ?
C32 N2 C29 C30 -2.1(4) . . . . ?
C32 N2 C29 C26 173.7(2) . . . . ?
C27 C26 C29 N2 159.7(3) . . . . ?
C25 C26 C29 N2 -23.1(4) . . . . ?
C27 C26 C29 C30 -24.5(4) . . . . ?
C25 C26 C29 C30 152.7(3) . . . . ?
C31 N3 C30 C29 -0.9(4) . . . . ?
N2 C29 C30 N3 3.2(4) . . . . ?
C26 C29 C30 N3 -172.4(3) . . . . ?
C30 N3 C31 C32 -2.2(4) . . . . ?
C30 N3 C31 C36 177.4(3) . . . . ?
C29 N2 C32 C31 -1.0(4) . . . . ?
C29 N2 C32 C33 178.6(3) . . . . ?
N3 C31 C32 N2 3.3(4) . . . . ?
C36 C31 C32 N2 -176.3(3) . . . . ?
N3 C31 C32 C33 -176.3(3) . . . . ?
C36 C31 C32 C33 4.1(4) . . . . ?
N2 C32 C33 C34 178.5(3) . . . . ?
C31 C32 C33 C34 -1.9(4) . . . . ?
C32 C33 C34 C35 -1.6(4) . . . . ?
C32 C33 C34 C37 177.2(3) . . . . ?
C33 C34 C35 C36 2.9(4) . . . . ?
C37 C34 C35 C36 -175.9(3) . . . . ?
C33 C34 C35 C38 -178.1(3) . . . . ?
C37 C34 C35 C38 3.1(4) . . . . ?
C34 C35 C36 C31 -0.7(4) . . . . ?
C38 C35 C36 C31 -179.6(3) . . . . ?
N3 C31 C36 C35 177.6(3) . . . . ?
C32 C31 C36 C35 -2.8(4) . . . . ?

_refine_diff_density_max         0.309
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2339197'
loop_
_audit_author_name
_audit_author_address
'Kerim Samedov'
;UBC
Canada
;
_audit_update_record             
;
2024-03-11 deposited with the CCDC.	2025-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H42 N6'
_chemical_formula_weight         919.05

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_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, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   24.9637(8)
_cell_length_b                   8.0804(3)
_cell_length_c                   31.0995(13)
_cell_angle_alpha                90
_cell_angle_beta                 113.360(4)
_cell_angle_gamma                90
_cell_volume                     5759.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    180.00(10)
_cell_measurement_reflns_used    8880
_cell_measurement_theta_min      1.7660
_cell_measurement_theta_max      24.4100

_exptl_crystal_description       plate-like
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.063
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.77356
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.745
_oxdiff_exptl_absorpt_empirical_full_max 1.183
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      180.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       ?
_diffrn_reflns_number            36369
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.777
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10180
_reflns_number_gt                5782
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0867P)²+4.0327P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10180
_refine_ls_number_parameters     629
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.2211
_refine_ls_wR_factor_gt          0.1960
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1A N -0.0617(5) 0.851(3) 0.1949(6) 0.081(3) Uani 0.616(3) 1 d D . P A 1
N1B N -0.0621(9) 0.885(4) 0.1929(10) 0.081(3) Uani 0.384(3) 1 d D . P A 2
N2 N 0.11861(12) -0.1293(4) 0.54494(11) 0.0626(8) Uani 1 1 d . . . . .
N3 N 0.36270(11) 1.0538(4) 0.46095(10) 0.0562(7) Uani 1 1 d . . . . .
N4 N 0.38688(12) 0.8713(4) 0.54366(10) 0.0552(7) Uani 1 1 d . . . . .
N5 N 0.58393(15) 1.4145(5) 0.53040(12) 0.0789(10) Uani 1 1 d . . . . .
N6 N 0.61478(14) 1.1751(5) 0.64834(12) 0.0801(10) Uani 1 1 d . . . . .
C1A C -0.0632(5) 0.7628(17) 0.1553(4) 0.076(2) Uani 0.616(3) 1 d DG . P A 1
C6A C -0.0263(4) 0.6309(16) 0.1579(2) 0.0801(18) Uani 0.616(3) 1 d G U P A 1
H6A H 0.0060 0.6081 0.1864 0.096 Uiso 0.616(3) 1 calc R U P A 1
C5A C -0.0365(4) 0.5325(11) 0.1188(2) 0.088(2) Uani 0.616(3) 1 d G U P A 1
H5A H -0.0113 0.4424 0.1206 0.105 Uiso 0.616(3) 1 calc R U P A 1
C4A C -0.0837(4) 0.5660(13) 0.0771(2) 0.096(3) Uani 0.616(3) 1 d G U P A 1
H4A H -0.0907 0.4987 0.0503 0.116 Uiso 0.616(3) 1 calc R U P A 1
C3A C -0.1206(5) 0.6978(14) 0.0745(4) 0.096(3) Uani 0.616(3) 1 d G U P A 1
H3A H -0.1529 0.7207 0.0459 0.115 Uiso 0.616(3) 1 calc R U P A 1
C2A C -0.1104(5) 0.7963(14) 0.1136(5) 0.082(3) Uani 0.616(3) 1 d G U P A 1
H2A H -0.1356 0.8864 0.1118 0.098 Uiso 0.616(3) 1 calc R U P A 1
C1B C -0.0716(10) 0.759(3) 0.1588(8) 0.076(2) Uani 0.384(3) 1 d DG . P A 2
C6B C -0.0247(8) 0.651(3) 0.1703(5) 0.0801(18) Uani 0.384(3) 1 d G . P A 2
H6B H 0.0054 0.6524 0.2009 0.096 Uiso 0.384(3) 1 calc R U P A 2
C5B C -0.0217(6) 0.541(2) 0.1371(4) 0.088(2) Uani 0.384(3) 1 d G . P A 2
H5B H 0.0104 0.4666 0.1449 0.105 Uiso 0.384(3) 1 calc R U P A 2
C4B C -0.0657(7) 0.538(2) 0.0923(4) 0.096(3) Uani 0.384(3) 1 d G . P A 2
H4B H -0.0637 0.4628 0.0696 0.116 Uiso 0.384(3) 1 calc R U P A 2
C3B C -0.1126(8) 0.646(3) 0.0808(6) 0.096(3) Uani 0.384(3) 1 d G . P A 2
H3B H -0.1427 0.6449 0.0502 0.115 Uiso 0.384(3) 1 calc R U P A 2
C2B C -0.1156(8) 0.757(3) 0.1141(9) 0.082(3) Uani 0.384(3) 1 d G . P A 2
H2B H -0.1477 0.8307 0.1062 0.098 Uiso 0.384(3) 1 calc R U P A 2
C7A C -0.11714(13) 0.8787(5) 0.19893(13) 0.0708(16) Uani 0.616(3) 1 d DG . P A
1
C8A C -0.14695(17) 0.7456(5) 0.20733(16) 0.083(2) Uani 0.616(3) 1 d G . P A 1
H8A H -0.1305 0.6378 0.2114 0.100 Uiso 0.616(3) 1 calc R U P A 1
C9A C -0.20080(17) 0.7704(5) 0.20973(18) 0.087(2) Uani 0.616(3) 1 d G . P A 1
H9A H -0.2212 0.6795 0.2155 0.105 Uiso 0.616(3) 1 calc R U P A 1
C10A C -0.22484(13) 0.9282(6) 0.20372(15) 0.097(2) Uani 0.616(3) 1 d G U P A 1
H10A H -0.2616 0.9451 0.2054 0.116 Uiso 0.616(3) 1 calc R U P A 1
C11A C -0.19502(11) 1.0613(5) 0.19533(10) 0.084(2) Uani 0.616(3) 1 d G . P A 1
C12A C -0.14118(11) 1.0365(5) 0.19293(11) 0.0706(14) Uani 0.616(3) 1 d G . P A
1
C13A C -0.11136(17) 1.1695(5) 0.18453(18) 0.082(2) Uani 0.616(3) 1 d G . P A 1
H13A H -0.0746 1.1526 0.1829 0.098 Uiso 0.616(3) 1 calc R U P A 1
C14A C -0.1354(2) 1.3273(5) 0.1785(2) 0.0953(18) Uani 0.616(3) 1 d G . P A 1
H14A H -0.1150 1.4183 0.1728 0.114 Uiso 0.616(3) 1 calc R U P A 1
C15A C -0.1892(2) 1.3521(5) 0.1809(2) 0.102(3) Uani 0.616(3) 1 d G . P A 1
H15A H -0.2057 1.4600 0.1768 0.123 Uiso 0.616(3) 1 calc R U P A 1
C16A C -0.21906(17) 1.2191(5) 0.18932(16) 0.089(2) Uani 0.616(3) 1 d G . P A 1
H16A H -0.2559 1.2360 0.1910 0.107 Uiso 0.616(3) 1 calc R U P A 1
C7B C -0.1002(2) 1.0281(9) 0.1890(2) 0.0708(16) Uani 0.384(3) 1 d DG . P A 2
C8B C -0.0838(3) 1.1855(11) 0.1809(3) 0.082(2) Uani 0.384(3) 1 d G . P A 2
H8B H -0.0473 1.2017 0.1785 0.098 Uiso 0.384(3) 1 calc R U P A 2
C9B C -0.1207(4) 1.3194(9) 0.1762(4) 0.0953(18) Uani 0.384(3) 1 d G . P A 2
H9B H -0.1094 1.4269 0.1706 0.114 Uiso 0.384(3) 1 calc R U P A 2
C10B C -0.1740(3) 1.2958(8) 0.1795(4) 0.102(3) Uani 0.384(3) 1 d G . P A 2
H10B H -0.1992 1.3872 0.1763 0.123 Uiso 0.384(3) 1 calc R U P A 2
C11B C -0.1904(2) 1.1383(8) 0.1876(2) 0.089(2) Uani 0.384(3) 1 d G . P A 2
C12B C -0.1536(2) 1.0045(7) 0.19236(16) 0.0706(14) Uani 0.384(3) 1 d G . P A 2
C13B C -0.1700(3) 0.8471(8) 0.2005(3) 0.083(2) Uani 0.384(3) 1 d G . P A 2
H13B H -0.1448 0.7556 0.2037 0.100 Uiso 0.384(3) 1 calc R U P A 2
C14B C -0.2233(3) 0.8235(10) 0.2039(3) 0.087(2) Uani 0.384(3) 1 d G . P A 2
H14B H -0.2346 0.7159 0.2094 0.105 Uiso 0.384(3) 1 calc R U P A 2
C15B C -0.2602(2) 0.9573(11) 0.1991(3) 0.097(2) Uani 0.384(3) 1 d G . P A 2
H15B H -0.2967 0.9412 0.2015 0.116 Uiso 0.384(3) 1 calc R U P A 2
C16B C -0.2438(2) 1.1147(10) 0.1910(2) 0.084(2) Uani 0.384(3) 1 d G . P A 2
H16B H -0.2690 1.2062 0.1878 0.101 Uiso 0.384(3) 1 calc R U P A 2
C17 C -0.00792(15) 0.8848(6) 0.23288(12) 0.0711(11) Uani 1 1 d D . . . .
C18 C 0.04140(16) 0.9267(7) 0.22624(13) 0.0868(14) Uani 1 1 d . . . . .
H18 H 0.0390 0.9434 0.1953 0.104 Uiso 1 1 calc R U . . .
C19 C 0.09504(15) 0.9456(6) 0.26386(13) 0.0737(12) Uani 1 1 d . . . . .
H19 H 0.1286 0.9748 0.2583 0.088 Uiso 1 1 calc R U . . .
C20 C 0.09966(14) 0.9220(5) 0.30931(11) 0.0549(9) Uani 1 1 d . . . . .
C21 C 0.04921(14) 0.8820(5) 0.31553(12) 0.0636(10) Uani 1 1 d . . . . .
H21 H 0.0512 0.8667 0.3464 0.076 Uiso 1 1 calc R U . . .
C22 C -0.00356(15) 0.8638(5) 0.27832(12) 0.0661(10) Uani 1 1 d . . . . .
H22 H -0.0373 0.8366 0.2838 0.079 Uiso 1 1 calc R U . . .
C23 C 0.15720(14) 0.9339(5) 0.34943(11) 0.0561(9) Uani 1 1 d . . . . .
C24 C 0.16197(14) 0.9690(5) 0.39479(12) 0.0580(9) Uani 1 1 d . . . . .
H24 H 0.1277 0.9908 0.4001 0.070 Uiso 1 1 calc R U . . .
C25 C 0.21533(15) 0.9727(5) 0.43186(12) 0.0588(9) Uani 1 1 d . . . . .
H25 H 0.2174 0.9944 0.4625 0.071 Uiso 1 1 calc R U . . .
C26 C 0.26659(13) 0.9449(4) 0.42509(11) 0.0528(8) Uani 1 1 d . . . . .
C27 C 0.26267(14) 0.9124(5) 0.38037(12) 0.0659(10) Uani 1 1 d . . . . .
H27 H 0.2972 0.8953 0.3751 0.079 Uiso 1 1 calc R U . . .
C28 C 0.20866(15) 0.9043(5) 0.34311(13) 0.0680(11) Uani 1 1 d . . . . .
H28 H 0.2067 0.8783 0.3127 0.082 Uiso 1 1 calc R U . . .
C29 C 0.32436(14) 0.9515(4) 0.46499(11) 0.0525(8) Uani 1 1 d . . . . .
C30 C 0.33761(14) 0.8520(4) 0.50675(12) 0.0533(8) Uani 1 1 d . . . . .
C31 C 0.42583(13) 0.9842(4) 0.54032(12) 0.0527(8) Uani 1 1 d . . . . .
C32 C 0.47862(14) 1.0085(5) 0.57937(12) 0.0558(9) Uani 1 1 d . . . . .
H32 H 0.4866 0.9476 0.6074 0.067 Uiso 1 1 calc R U . . .
C33 C 0.51833(14) 1.1198(5) 0.57683(12) 0.0560(9) Uani 1 1 d . . . . .
C34 C 0.50709(14) 1.2091(4) 0.53426(12) 0.0544(8) Uani 1 1 d . . . . .
C35 C 0.45603(14) 1.1846(4) 0.49639(12) 0.0562(9) Uani 1 1 d . . . . .
H35 H 0.4485 1.2443 0.4683 0.067 Uiso 1 1 calc R U . . .
C36 C 0.41462(14) 1.0719(4) 0.49878(12) 0.0533(8) Uani 1 1 d . . . . .
C37 C 0.54978(16) 1.3255(5) 0.53233(13) 0.0612(9) Uani 1 1 d . . . . .
C38 C 0.57211(16) 1.1506(5) 0.61665(13) 0.0613(10) Uani 1 1 d . . . . .
C39 C 0.29820(13) 0.7182(4) 0.50985(11) 0.0519(8) Uani 1 1 d . . . . .
C40 C 0.27187(14) 0.6087(5) 0.47327(12) 0.0581(9) Uani 1 1 d . . . . .
H40 H 0.2756 0.6256 0.4443 0.070 Uiso 1 1 calc R U . . .
C41 C 0.24028(14) 0.4751(5) 0.47829(12) 0.0566(9) Uani 1 1 d . . . . .
H41 H 0.2225 0.4013 0.4528 0.068 Uiso 1 1 calc R U . . .
C42 C 0.23421(13) 0.4477(4) 0.52029(12) 0.0527(8) Uani 1 1 d . . . . .
C43 C 0.26012(14) 0.5603(5) 0.55665(12) 0.0561(9) Uani 1 1 d . . . . .
H43 H 0.2558 0.5456 0.5854 0.067 Uiso 1 1 calc R U . . .
C44 C 0.29194(14) 0.6927(5) 0.55152(12) 0.0560(9) Uani 1 1 d . . . . .
H44 H 0.3097 0.7671 0.5769 0.067 Uiso 1 1 calc R U . . .
C45 C 0.20268(13) 0.2997(4) 0.52602(11) 0.0516(8) Uani 1 1 d . . . . .
C46 C 0.15062(13) 0.2464(4) 0.49149(11) 0.0513(8) Uani 1 1 d . . . . .
H46 H 0.1340 0.3084 0.4633 0.062 Uiso 1 1 calc R U . . .
C47 C 0.12238(14) 0.1075(4) 0.49660(12) 0.0530(8) Uani 1 1 d . . . . .
H47 H 0.0866 0.0750 0.4723 0.064 Uiso 1 1 calc R U . . .
C48 C 0.14603(14) 0.0136(4) 0.53738(12) 0.0536(9) Uani 1 1 d . . . . .
C49 C 0.19831(15) 0.0659(5) 0.57233(13) 0.0621(10) Uani 1 1 d . . . . .
H49 H 0.2154 0.0031 0.6003 0.074 Uiso 1 1 calc R U . . .
C50 C 0.22536(15) 0.2064(5) 0.56686(12) 0.0614(10) Uani 1 1 d . . . . .
H50 H 0.2605 0.2411 0.5915 0.074 Uiso 1 1 calc R U . . .
C51 C 0.08364(16) -0.2206(5) 0.50705(15) 0.0660(10) Uani 1 1 d . U . . .
C52 C 0.10482(18) -0.2710(5) 0.47382(15) 0.0758(11) Uani 1 1 d . U . . .
H52 H 0.1436 -0.2435 0.4781 0.091 Uiso 1 1 calc R U . . .
C53 C 0.0701(3) -0.3609(6) 0.43451(18) 0.1034(17) Uani 1 1 d . . . . .
H53 H 0.0845 -0.3930 0.4117 0.124 Uiso 1 1 calc R U . . .
C54 C 0.0116(2) -0.4046(6) 0.4290(2) 0.1039(19) Uani 1 1 d . . . . .
H54 H -0.0134 -0.4677 0.4030 0.125 Uiso 1 1 calc R U . . .
C55 C -0.0060(3) -0.3506(7) 0.4631(2) 0.118(2) Uani 1 1 d . . . . .
H55 H -0.0445 -0.3772 0.4597 0.141 Uiso 1 1 calc R U . . .
C56 C 0.02670(17) -0.2646(6) 0.50010(17) 0.0878(14) Uani 1 1 d . . . . .
H56 H 0.0114 -0.2320 0.5223 0.105 Uiso 1 1 calc R U . . .
C57 C 0.10807(16) -0.1301(5) 0.58804(14) 0.0679(10) Uani 1 1 d . . . . .
C58 C 0.0873(2) 0.0030(6) 0.60237(17) 0.0848(13) Uani 1 1 d . . . . .
H58 H 0.0790 0.0992 0.5833 0.102 Uiso 1 1 calc R U . . .
C59 C 0.0769(2) 0.0102(7) 0.6432(2) 0.1044(17) Uani 1 1 d . . . . .
H59 H 0.0622 0.1082 0.6515 0.125 Uiso 1 1 calc R U . . .
C60 C 0.0885(2) -0.1275(7) 0.67130(19) 0.1026(16) Uani 1 1 d . . . . .
H60 H 0.0822 -0.1265 0.6995 0.123 Uiso 1 1 calc R U . . .
C61 C 0.11092(17) -0.2764(5) 0.65703(14) 0.0704(11) Uani 1 1 d . U . . .
C62 C 0.11941(15) -0.2719(5) 0.61515(13) 0.0626(10) Uani 1 1 d . . . . .
C63 C 0.14292(14) -0.4228(5) 0.60329(15) 0.0665(10) Uani 1 1 d . . . . .
H63 H 0.1503 -0.4268 0.5756 0.080 Uiso 1 1 calc R U . . .
C64 C 0.15404(16) -0.5548(5) 0.63117(15) 0.0724(11) Uani 1 1 d . . . . .
H64 H 0.1692 -0.6518 0.6228 0.087 Uiso 1 1 calc R U . . .
C65 C 0.14389(19) -0.5545(6) 0.67291(16) 0.0828(12) Uani 1 1 d . . . . .
H65 H 0.1523 -0.6503 0.6922 0.099 Uiso 1 1 calc R U . . .
C66 C 0.1223(2) -0.4181(6) 0.68513(15) 0.0850(13) Uani 1 1 d . U . . .
H66 H 0.1148 -0.4180 0.7128 0.102 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1A C1A 1.408(12) . ?
N1A C17 1.421(9) . ?
N1A C7A 1.456(17) . ?
N1B C1B 1.419(15) . ?
N1B C17 1.429(13) . ?
N1B C7B 1.472(18) . ?
N2 C51 1.371(5) . ?
N2 C48 1.409(4) . ?
N2 C57 1.465(5) . ?
N3 C29 1.308(4) . ?
N3 C36 1.370(4) . ?
N4 C30 1.317(4) . ?
N4 C31 1.367(4) . ?
N5 C37 1.135(4) . ?
N6 C38 1.146(4) . ?
C1A C6A 1.3900 . ?
C1A C2A 1.3900 . ?
C6A C5A 1.3900 . ?
C6A H6A 0.9500 . ?
C5A C4A 1.3900 . ?
C5A H5A 0.9500 . ?
C4A C3A 1.3900 . ?
C4A H4A 0.9500 . ?
C3A C2A 1.3900 . ?
C3A H3A 0.9500 . ?
C2A H2A 0.9500 . ?
C1B C6B 1.3900 . ?
C1B C2B 1.3900 . ?
C6B C5B 1.3900 . ?
C6B H6B 0.9500 . ?
C5B C4B 1.3900 . ?
C5B H5B 0.9500 . ?
C4B C3B 1.3900 . ?
C4B H4B 0.9500 . ?
C3B C2B 1.3900 . ?
C3B H3B 0.9500 . ?
C2B H2B 0.9500 . ?
C7A C8A 1.3900 . ?
C7A C12A 1.3900 . ?
C8A C9A 1.3900 . ?
C8A H8A 0.9500 . ?
C9A C10A 1.3900 . ?
C9A H9A 0.9500 . ?
C10A C11A 1.3900 . ?
C10A H10A 0.9500 . ?
C11A C12A 1.3900 . ?
C11A C16A 1.3900 . ?
C12A C13A 1.3900 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C7B C8B 1.3900 . ?
C7B C12B 1.3900 . ?
C8B C9B 1.3900 . ?
C8B H8B 0.9500 . ?
C9B C10B 1.3900 . ?
C9B H9B 0.9500 . ?
C10B C11B 1.3900 . ?
C10B H10B 0.9500 . ?
C11B C12B 1.3900 . ?
C11B C16B 1.3900 . ?
C12B C13B 1.3900 . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C17 C18 1.369(5) . ?
C17 C22 1.384(5) . ?
C18 C19 1.394(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(5) . ?
C20 C23 1.486(4) . ?
C21 C22 1.374(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.395(5) . ?
C23 C24 1.397(5) . ?
C24 C25 1.374(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(5) . ?
C26 C29 1.484(4) . ?
C27 C28 1.388(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.450(5) . ?
C30 C39 1.490(5) . ?
C31 C36 1.401(5) . ?
C31 C32 1.407(4) . ?
C32 C33 1.364(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.435(5) . ?
C33 C38 1.442(5) . ?
C34 C35 1.364(5) . ?
C34 C37 1.440(5) . ?
C35 C36 1.402(5) . ?
C35 H35 0.9500 . ?
C39 C44 1.381(5) . ?
C39 C40 1.384(5) . ?
C40 C41 1.381(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.391(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.395(5) . ?
C42 C45 1.480(5) . ?
C43 C44 1.379(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.386(4) . ?
C45 C50 1.390(5) . ?
C46 C47 1.368(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.392(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.392(5) . ?
C49 C50 1.365(5) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.395(6) . ?
C51 C56 1.397(5) . ?
C52 C53 1.391(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.444(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.369(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.316(7) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.345(5) . ?
C57 C62 1.384(5) . ?
C58 C59 1.394(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.373(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.468(6) . ?
C60 H60 0.9500 . ?
C61 C66 1.399(6) . ?
C61 C62 1.400(5) . ?
C62 C63 1.463(5) . ?
C63 C64 1.332(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.418(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.347(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?

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
C1A N1A C17 120.9(11) . . ?
C1A N1A C7A 117.2(8) . . ?
C17 N1A C7A 121.0(11) . . ?
C1B N1B C17 118.0(15) . . ?
C1B N1B C7B 126.1(13) . . ?
C17 N1B C7B 115.5(11) . . ?
C51 N2 C48 118.9(3) . . ?
C51 N2 C57 120.0(3) . . ?
C48 N2 C57 115.6(3) . . ?
C29 N3 C36 117.6(3) . . ?
C30 N4 C31 117.4(3) . . ?
C6A C1A C2A 120.0 . . ?
C6A C1A N1A 123.3(10) . . ?
C2A C1A N1A 115.9(9) . . ?
C1A C6A C5A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C6B C1B C2B 120.0 . . ?
C6B C1B N1B 112.6(15) . . ?
C2B C1B N1B 126.1(16) . . ?
C1B C6B C5B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C8A C7A C12A 120.0 . . ?
C8A C7A N1A 119.6(10) . . ?
C12A C7A N1A 120.4(10) . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A C16A 120.0 . . ?
C10A C11A C16A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A C7A 120.0 . . ?
C13A C12A C7A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A C11A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C11A C16A H16A 120.0 . . ?
C8B C7B C12B 120.0 . . ?
C8B C7B N1B 120.4(18) . . ?
C12B C7B N1B 119.5(18) . . ?
C7B C8B C9B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C9B C10B C11B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C12B C11B C10B 120.0 . . ?
C12B C11B C16B 120.0 . . ?
C10B C11B C16B 120.0 . . ?
C11B C12B C13B 120.0 . . ?
C11B C12B C7B 120.0 . . ?
C13B C12B C7B 120.0 . . ?
C12B C13B C14B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C14B C15B C16B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C15B C16B C11B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C11B C16B H16B 120.0 . . ?
C18 C17 C22 118.2(3) . . ?
C18 C17 N1A 122.2(11) . . ?
C22 C17 N1A 119.4(12) . . ?
C18 C17 N1B 117.8(19) . . ?
C22 C17 N1B 123.5(18) . . ?
C17 C18 C19 121.5(3) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 117.5(3) . . ?
C19 C20 C23 120.6(3) . . ?
C21 C20 C23 121.8(3) . . ?
C22 C21 C20 121.9(3) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C17 120.5(3) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C28 C23 C24 117.5(3) . . ?
C28 C23 C20 120.5(3) . . ?
C24 C23 C20 121.9(3) . . ?
C25 C24 C23 121.2(3) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 118.7(3) . . ?
C27 C26 C29 120.4(3) . . ?
C25 C26 C29 120.9(3) . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C23 121.2(3) . . ?
C27 C28 H28 119.4 . . ?
C23 C28 H28 119.4 . . ?
N3 C29 C30 121.4(3) . . ?
N3 C29 C26 116.6(3) . . ?
C30 C29 C26 122.0(3) . . ?
N4 C30 C29 121.1(3) . . ?
N4 C30 C39 116.2(3) . . ?
C29 C30 C39 122.6(3) . . ?
N4 C31 C36 121.3(3) . . ?
N4 C31 C32 118.6(3) . . ?
C36 C31 C32 120.1(3) . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.3(3) . . ?
C32 C33 C38 121.0(3) . . ?
C34 C33 C38 118.7(3) . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 C37 120.8(3) . . ?
C33 C34 C37 119.3(3) . . ?
C34 C35 C36 120.3(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
N3 C36 C31 120.9(3) . . ?
N3 C36 C35 119.4(3) . . ?
C31 C36 C35 119.7(3) . . ?
N5 C37 C34 178.5(4) . . ?
N6 C38 C33 179.9(4) . . ?
C44 C39 C40 118.8(3) . . ?
C44 C39 C30 119.5(3) . . ?
C40 C39 C30 121.4(3) . . ?
C41 C40 C39 120.9(3) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C42 120.7(3) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C43 118.0(3) . . ?
C41 C42 C45 120.2(3) . . ?
C43 C42 C45 121.8(3) . . ?
C44 C43 C42 121.0(3) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C39 120.6(3) . . ?
C43 C44 H44 119.7 . . ?
C39 C44 H44 119.7 . . ?
C46 C45 C50 117.1(3) . . ?
C46 C45 C42 122.5(3) . . ?
C50 C45 C42 120.3(3) . . ?
C47 C46 C45 122.2(3) . . ?
C47 C46 H46 118.9 . . ?
C45 C46 H46 118.9 . . ?
C46 C47 C48 120.1(3) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C49 C48 C47 118.2(3) . . ?
C49 C48 N2 119.1(3) . . ?
C47 C48 N2 122.7(3) . . ?
C50 C49 C48 120.8(3) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C49 C50 C45 121.5(3) . . ?
C49 C50 H50 119.3 . . ?
C45 C50 H50 119.3 . . ?
N2 C51 C52 119.7(3) . . ?
N2 C51 C56 122.1(4) . . ?
C52 C51 C56 118.2(4) . . ?
C53 C52 C51 121.1(5) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C52 C53 C54 118.8(5) . . ?
C52 C53 H53 120.6 . . ?
C54 C53 H53 120.6 . . ?
C55 C54 C53 116.7(5) . . ?
C55 C54 H54 121.7 . . ?
C53 C54 H54 121.7 . . ?
C56 C55 C54 124.6(6) . . ?
C56 C55 H55 117.7 . . ?
C54 C55 H55 117.7 . . ?
C55 C56 C51 120.7(6) . . ?
C55 C56 H56 119.7 . . ?
C51 C56 H56 119.7 . . ?
C58 C57 C62 118.2(4) . . ?
C58 C57 N2 122.2(4) . . ?
C62 C57 N2 119.6(3) . . ?
C57 C58 C59 124.8(5) . . ?
C57 C58 H58 117.6 . . ?
C59 C58 H58 117.6 . . ?
C60 C59 C58 118.5(4) . . ?
C60 C59 H59 120.7 . . ?
C58 C59 H59 120.7 . . ?
C59 C60 C61 118.8(4) . . ?
C59 C60 H60 120.6 . . ?
C61 C60 H60 120.6 . . ?
C66 C61 C62 122.3(4) . . ?
C66 C61 C60 119.3(4) . . ?
C62 C61 C60 118.4(4) . . ?
C57 C62 C61 121.2(4) . . ?
C57 C62 C63 122.8(4) . . ?
C61 C62 C63 115.9(4) . . ?
C64 C63 C62 120.3(4) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C65 121.9(4) . . ?
C63 C64 H64 119.1 . . ?
C65 C64 H64 119.1 . . ?
C66 C65 C64 119.8(4) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C65 C66 C61 119.9(4) . . ?
C65 C66 H66 120.1 . . ?
C61 C66 H66 120.1 . . ?

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
C17 N1A C1A C6A 38(3) . . . . ?
C7A N1A C1A C6A -131.7(13) . . . . ?
C17 N1A C1A C2A -152.7(16) . . . . ?
C7A N1A C1A C2A 38(2) . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
N1A C1A C6A C5A 169.1(18) . . . . ?
C1A C6A C5A C4A 0.0 . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C5A C4A C3A C2A 0.0 . . . . ?
C4A C3A C2A C1A 0.0 . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
N1A C1A C2A C3A -169.9(18) . . . . ?
C17 N1B C1B C6B 0(4) . . . . ?
C7B N1B C1B C6B 173(3) . . . . ?
C17 N1B C1B C2B -167(2) . . . . ?
C7B N1B C1B C2B 6(6) . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
N1B C1B C6B C5B -168(3) . . . . ?
C1B C6B C5B C4B 0.0 . . . . ?
C6B C5B C4B C3B 0.0 . . . . ?
C5B C4B C3B C2B 0.0 . . . . ?
C4B C3B C2B C1B 0.0 . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
N1B C1B C2B C3B 166(3) . . . . ?
C1A N1A C7A C8A 69(2) . . . . ?
C17 N1A C7A C8A -100.8(17) . . . . ?
C1A N1A C7A C12A -109.3(17) . . . . ?
C17 N1A C7A C12A 81(2) . . . . ?
C12A C7A C8A C9A 0.0 . . . . ?
N1A C7A C8A C9A -177.9(7) . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C9A C10A C11A C16A 180.0 . . . . ?
C10A C11A C12A C13A 180.0 . . . . ?
C16A C11A C12A C13A 0.0 . . . . ?
C10A C11A C12A C7A 0.0 . . . . ?
C16A C11A C12A C7A 180.0 . . . . ?
C8A C7A C12A C11A 0.0 . . . . ?
N1A C7A C12A C11A 177.9(6) . . . . ?
C8A C7A C12A C13A 180.0 . . . . ?
N1A C7A C12A C13A -2.1(6) . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C7A C12A C13A C14A 180.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C11A 0.0 . . . . ?
C12A C11A C16A C15A 0.0 . . . . ?
C10A C11A C16A C15A 180.0 . . . . ?
C1B N1B C7B C8B -106(4) . . . . ?
C17 N1B C7B C8B 67(4) . . . . ?
C1B N1B C7B C12B 72(5) . . . . ?
C17 N1B C7B C12B -115(3) . . . . ?
C12B C7B C8B C9B 0.0 . . . . ?
N1B C7B C8B C9B 178.6(11) . . . . ?
C7B C8B C9B C10B 0.0 . . . . ?
C8B C9B C10B C11B 0.0 . . . . ?
C9B C10B C11B C12B 0.0 . . . . ?
C9B C10B C11B C16B 180.0 . . . . ?
C10B C11B C12B C13B 180.0 . . . . ?
C16B C11B C12B C13B 0.0 . . . . ?
C10B C11B C12B C7B 0.0 . . . . ?
C16B C11B C12B C7B 180.0 . . . . ?
C8B C7B C12B C11B 0.0 . . . . ?
N1B C7B C12B C11B -178.6(11) . . . . ?
C8B C7B C12B C13B 180.0 . . . . ?
N1B C7B C12B C13B 1.4(11) . . . . ?
C11B C12B C13B C14B 0.0 . . . . ?
C7B C12B C13B C14B 180.0 . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B C11B 0.0 . . . . ?
C12B C11B C16B C15B 0.0 . . . . ?
C10B C11B C16B C15B 180.0 . . . . ?
C1A N1A C17 C18 39(3) . . . . ?
C7A N1A C17 C18 -152.3(15) . . . . ?
C1A N1A C17 C22 -136.5(19) . . . . ?
C7A N1A C17 C22 33(2) . . . . ?
C1B N1B C17 C18 71(4) . . . . ?
C7B N1B C17 C18 -103(3) . . . . ?
C1B N1B C17 C22 -117(3) . . . . ?
C7B N1B C17 C22 69(4) . . . . ?
C22 C17 C18 C19 1.0(7) . . . . ?
N1A C17 C18 C19 -174.2(9) . . . . ?
N1B C17 C18 C19 173.6(12) . . . . ?
C17 C18 C19 C20 0.0(7) . . . . ?
C18 C19 C20 C21 -1.0(6) . . . . ?
C18 C19 C20 C23 177.0(4) . . . . ?
C19 C20 C21 C22 0.9(6) . . . . ?
C23 C20 C21 C22 -177.1(4) . . . . ?
C20 C21 C22 C17 0.2(6) . . . . ?
C18 C17 C22 C21 -1.1(7) . . . . ?
N1A C17 C22 C21 174.3(8) . . . . ?
N1B C17 C22 C21 -173.2(15) . . . . ?
C19 C20 C23 C28 -25.2(6) . . . . ?
C21 C20 C23 C28 152.7(4) . . . . ?
C19 C20 C23 C24 157.0(4) . . . . ?
C21 C20 C23 C24 -25.1(6) . . . . ?
C28 C23 C24 C25 -0.7(6) . . . . ?
C20 C23 C24 C25 177.2(3) . . . . ?
C23 C24 C25 C26 1.5(6) . . . . ?
C24 C25 C26 C27 -0.5(6) . . . . ?
C24 C25 C26 C29 179.0(3) . . . . ?
C25 C26 C27 C28 -1.2(6) . . . . ?
C29 C26 C27 C28 179.3(4) . . . . ?
C26 C27 C28 C23 2.0(6) . . . . ?
C24 C23 C28 C27 -1.1(6) . . . . ?
C20 C23 C28 C27 -179.0(4) . . . . ?
C36 N3 C29 C30 -4.1(5) . . . . ?
C36 N3 C29 C26 174.9(3) . . . . ?
C27 C26 C29 N3 55.1(5) . . . . ?
C25 C26 C29 N3 -124.3(4) . . . . ?
C27 C26 C29 C30 -125.9(4) . . . . ?
C25 C26 C29 C30 54.7(5) . . . . ?
C31 N4 C30 C29 -2.4(5) . . . . ?
C31 N4 C30 C39 175.0(3) . . . . ?
N3 C29 C30 N4 5.8(5) . . . . ?
C26 C29 C30 N4 -173.1(3) . . . . ?
N3 C29 C30 C39 -171.4(3) . . . . ?
C26 C29 C30 C39 9.6(5) . . . . ?
C30 N4 C31 C36 -2.0(5) . . . . ?
C30 N4 C31 C32 179.4(3) . . . . ?
N4 C31 C32 C33 179.7(3) . . . . ?
C36 C31 C32 C33 1.1(5) . . . . ?
C31 C32 C33 C34 -1.4(5) . . . . ?
C31 C32 C33 C38 178.3(3) . . . . ?
C32 C33 C34 C35 1.1(5) . . . . ?
C38 C33 C34 C35 -178.7(3) . . . . ?
C32 C33 C34 C37 -179.7(3) . . . . ?
C38 C33 C34 C37 0.5(5) . . . . ?
C33 C34 C35 C36 -0.4(5) . . . . ?
C37 C34 C35 C36 -179.6(3) . . . . ?
C29 N3 C36 C31 -0.4(5) . . . . ?
C29 N3 C36 C35 -177.8(3) . . . . ?
N4 C31 C36 N3 3.7(5) . . . . ?
C32 C31 C36 N3 -177.8(3) . . . . ?
N4 C31 C36 C35 -178.9(3) . . . . ?
C32 C31 C36 C35 -0.4(5) . . . . ?
C34 C35 C36 N3 177.5(3) . . . . ?
C34 C35 C36 C31 0.1(5) . . . . ?
N4 C30 C39 C44 39.4(5) . . . . ?
C29 C30 C39 C44 -143.3(3) . . . . ?
N4 C30 C39 C40 -134.5(3) . . . . ?
C29 C30 C39 C40 42.9(5) . . . . ?
C44 C39 C40 C41 -0.6(5) . . . . ?
C30 C39 C40 C41 173.3(3) . . . . ?
C39 C40 C41 C42 0.0(5) . . . . ?
C40 C41 C42 C43 1.0(5) . . . . ?
C40 C41 C42 C45 -177.0(3) . . . . ?
C41 C42 C43 C44 -1.5(5) . . . . ?
C45 C42 C43 C44 176.5(3) . . . . ?
C42 C43 C44 C39 0.9(5) . . . . ?
C40 C39 C44 C43 0.1(5) . . . . ?
C30 C39 C44 C43 -173.9(3) . . . . ?
C41 C42 C45 C46 -43.3(5) . . . . ?
C43 C42 C45 C46 138.7(4) . . . . ?
C41 C42 C45 C50 135.7(4) . . . . ?
C43 C42 C45 C50 -42.3(5) . . . . ?
C50 C45 C46 C47 -0.5(5) . . . . ?
C42 C45 C46 C47 178.5(3) . . . . ?
C45 C46 C47 C48 -0.5(5) . . . . ?
C46 C47 C48 C49 0.5(5) . . . . ?
C46 C47 C48 N2 179.1(3) . . . . ?
C51 N2 C48 C49 -152.7(3) . . . . ?
C57 N2 C48 C49 53.4(4) . . . . ?
C51 N2 C48 C47 28.7(5) . . . . ?
C57 N2 C48 C47 -125.2(4) . . . . ?
C47 C48 C49 C50 0.6(5) . . . . ?
N2 C48 C49 C50 -178.1(3) . . . . ?
C48 C49 C50 C45 -1.6(6) . . . . ?
C46 C45 C50 C49 1.5(5) . . . . ?
C42 C45 C50 C49 -177.5(3) . . . . ?
C48 N2 C51 C52 51.3(5) . . . . ?
C57 N2 C51 C52 -156.0(4) . . . . ?
C48 N2 C51 C56 -128.1(4) . . . . ?
C57 N2 C51 C56 24.6(5) . . . . ?
N2 C51 C52 C53 -178.7(4) . . . . ?
C56 C51 C52 C53 0.8(6) . . . . ?
C51 C52 C53 C54 -1.3(6) . . . . ?
C52 C53 C54 C55 1.2(7) . . . . ?
C53 C54 C55 C56 -0.8(8) . . . . ?
C54 C55 C56 C51 0.3(8) . . . . ?
N2 C51 C56 C55 179.2(4) . . . . ?
C52 C51 C56 C55 -0.3(6) . . . . ?
C51 N2 C57 C58 -110.0(5) . . . . ?
C48 N2 C57 C58 43.6(5) . . . . ?
C51 N2 C57 C62 69.6(5) . . . . ?
C48 N2 C57 C62 -136.8(3) . . . . ?
C62 C57 C58 C59 1.0(7) . . . . ?
N2 C57 C58 C59 -179.3(4) . . . . ?
C57 C58 C59 C60 -0.1(8) . . . . ?
C58 C59 C60 C61 -0.3(8) . . . . ?
C59 C60 C61 C66 -179.3(5) . . . . ?
C59 C60 C61 C62 -0.2(7) . . . . ?
C58 C57 C62 C61 -1.5(6) . . . . ?
N2 C57 C62 C61 178.8(3) . . . . ?
C58 C57 C62 C63 -179.0(4) . . . . ?
N2 C57 C62 C63 1.3(5) . . . . ?
C66 C61 C62 C57 -179.7(4) . . . . ?
C60 C61 C62 C57 1.1(6) . . . . ?
C66 C61 C62 C63 -2.1(5) . . . . ?
C60 C61 C62 C63 178.8(4) . . . . ?
C57 C62 C63 C64 178.7(3) . . . . ?
C61 C62 C63 C64 1.1(5) . . . . ?
C62 C63 C64 C65 -0.2(6) . . . . ?
C63 C64 C65 C66 0.1(6) . . . . ?
C64 C65 C66 C61 -1.1(7) . . . . ?
C62 C61 C66 C65 2.1(7) . . . . ?
C60 C61 C66 C65 -178.8(4) . . . . ?

_refine_diff_density_max         0.524
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.041



