# Supplementary Information (SI) for Chemical Science.
# 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. 
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#######################################################################

data_P21c_a
_database_code_depnum_ccdc_archive 'CCDC 2343106'
loop_
_audit_author_name
_audit_author_address
'Hengyuan Zhang'
;University of Electronic Science and Technology of China
China
;
_audit_update_record             
;
2024-03-25 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V118 by Daniel Kratzert, Freiburg 2024,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C33 H18 N4 O'
_chemical_formula_moiety         ?
_chemical_formula_weight         486.51
_chemical_melting_point          ?
_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                   16.7347(4)
_cell_length_b                   32.9396(6)
_cell_length_c                   9.1702(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.685(2)
_cell_angle_gamma                90
_cell_volume                     5038.04(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5609
_cell_measurement_theta_min      2.683
_cell_measurement_theta_max      68.147
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6691
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.1
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            43591
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_theta_min         2.649
_diffrn_reflns_theta_max         68.283
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9221
_reflns_number_gt                6168
_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.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS 8.5.0.27 Release/2023-03-20 && APEX5 2023.9-2'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0744P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9221
_refine_ls_number_parameters     686
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1300
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00097(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1_1 C 0.01045(12) 0.40304(6) 0.4626(2) 0.0356(4) Uani 1 1 d . . . . .
C2_1 C -0.04082(12) 0.36992(6) 0.4647(2) 0.0374(4) Uani 1 1 d . . . . .
H2_1 H -0.021623 0.343628 0.443242 0.045 Uiso 1 1 calc R U . . .
C3_1 C -0.11959(12) 0.37472(6) 0.4979(2) 0.0398(5) Uani 1 1 d . . . . .
H3_1 H -0.154161 0.351863 0.498975 0.048 Uiso 1 1 calc R U . . .
C4_1 C -0.14759(12) 0.41299(7) 0.5293(2) 0.0417(5) Uani 1 1 d . . . . .
C5_1 C -0.09693(14) 0.44640(7) 0.5298(3) 0.0472(5) Uani 1 1 d . . . . .
H5_1 H -0.116180 0.472630 0.552005 0.057 Uiso 1 1 calc R U . . .
C6_1 C -0.01828(13) 0.44118(6) 0.4979(3) 0.0454(5) Uani 1 1 d . . . . .
H6_1 H 0.016681 0.463931 0.500087 0.054 Uiso 1 1 calc R U . . .
C7_1 C 0.09522(12) 0.39886(5) 0.4265(2) 0.0349(4) Uani 1 1 d . . . . .
C8_1 C 0.15649(12) 0.41605(6) 0.5192(2) 0.0390(4) Uani 1 1 d . . . . .
H8_1 H 0.143681 0.431129 0.602482 0.047 Uiso 1 1 calc R U . . .
C9_1 C 0.23562(13) 0.41118(6) 0.4902(2) 0.0412(5) Uani 1 1 d . . . . .
C10_1 C 0.25623(12) 0.39140(6) 0.3633(2) 0.0387(4) Uani 1 1 d . . . . .
H10_1 H 0.310880 0.388546 0.344126 0.046 Uiso 1 1 calc R U . . .
C11_1 C 0.19580(12) 0.37601(5) 0.2659(2) 0.0352(4) Uani 1 1 d . . . . .
C12_1 C 0.11590(11) 0.37878(5) 0.3008(2) 0.0332(4) Uani 1 1 d . . . . .
C13_1 C -0.22937(14) 0.41842(7) 0.5637(3) 0.0514(6) Uani 1 1 d . . . . .
C14_1 C 0.29814(14) 0.42718(7) 0.5918(3) 0.0525(6) Uani 1 1 d . . . . .
C15_1 C 0.21423(11) 0.35783(6) 0.1243(2) 0.0366(4) Uani 1 1 d . . . . .
C16_1 C 0.18451(13) 0.37601(6) -0.0067(2) 0.0447(5) Uani 1 1 d . . . . .
H16_1 H 0.154208 0.400354 -0.004297 0.054 Uiso 1 1 calc R U . . .
C17_1 C 0.19872(15) 0.35897(7) -0.1396(3) 0.0509(5) Uani 1 1 d . . . . .
H17_1 H 0.177951 0.371483 -0.228016 0.061 Uiso 1 1 calc R U . . .
C18_1 C 0.24332(14) 0.32357(7) -0.1440(3) 0.0479(5) Uani 1 1 d . . . . .
C19_1 C 0.27425(14) 0.30557(7) -0.0152(3) 0.0525(6) Uani 1 1 d . . . . .
H19_1 H 0.305509 0.281552 -0.018191 0.063 Uiso 1 1 calc R U . . .
C20_1 C 0.25958(13) 0.32260(6) 0.1184(3) 0.0455(5) Uani 1 1 d . . . . .
H20_1 H 0.280709 0.310079 0.206644 0.055 Uiso 1 1 calc R U . . .
C21_1 C 0.04967(11) 0.31720(5) 0.2026(2) 0.0333(4) Uani 1 1 d . . . . .
C22_1 C -0.00263(12) 0.29857(6) 0.0972(2) 0.0346(4) Uani 1 1 d . . . . .
C23_1 C -0.04555(12) 0.36269(5) 0.0017(2) 0.0350(4) Uani 1 1 d . . . . .
C24_1 C 0.00419(11) 0.38297(5) 0.1078(2) 0.0316(4) Uani 1 1 d . . . . .
C25_1 C 0.25540(16) 0.30543(8) -0.2837(3) 0.0615(7) Uani 1 1 d . . . . .
C26_1 C 0.09224(12) 0.29285(6) 0.3057(2) 0.0386(4) Uani 1 1 d . . . . .
H26_1 H 0.127995 0.304889 0.379081 0.046 Uiso 1 1 calc R U . . .
C27_1 C -0.01286(13) 0.25706(6) 0.0952(2) 0.0428(5) Uani 1 1 d . . . . .
H27_1 H -0.049489 0.244900 0.023489 0.051 Uiso 1 1 calc R U . . .
C28_1 C 0.03032(14) 0.23304(6) 0.1978(2) 0.0449(5) Uani 1 1 d . . . . .
H28_1 H 0.023744 0.204391 0.196228 0.054 Uiso 1 1 calc R U . . .
C29_1 C 0.08259(13) 0.25089(6) 0.3016(2) 0.0433(5) Uani 1 1 d . . . . .
H29_1 H 0.112526 0.234441 0.371480 0.052 Uiso 1 1 calc R U . . .
C30_1 C -0.09625(12) 0.38389(6) -0.0967(2) 0.0392(5) Uani 1 1 d . . . . .
H30_1 H -0.129227 0.369697 -0.169017 0.047 Uiso 1 1 calc R U . . .
C31_1 C -0.09923(13) 0.42578(6) -0.0905(2) 0.0418(5) Uani 1 1 d . . . . .
H31_1 H -0.135039 0.440355 -0.157077 0.050 Uiso 1 1 calc R U . . .
C32_1 C -0.05003(12) 0.44638(6) 0.0126(2) 0.0390(4) Uani 1 1 d . . . . .
H32_1 H -0.051751 0.475189 0.016527 0.047 Uiso 1 1 calc R U . . .
C33_1 C 0.00208(12) 0.42508(6) 0.1109(2) 0.0360(4) Uani 1 1 d . . . . .
H33_1 H 0.036422 0.439447 0.180550 0.043 Uiso 1 1 calc R U . . .
N1_1 N -0.29430(13) 0.42322(8) 0.5911(3) 0.0718(7) Uani 1 1 d . . . . .
N2_1 N 0.34705(14) 0.43908(8) 0.6750(3) 0.0807(8) Uani 1 1 d . . . . .
N3_1 N 0.05605(9) 0.35989(4) 0.20412(17) 0.0330(3) Uani 1 1 d . . . . .
N4_1 N 0.26452(17) 0.29145(8) -0.3960(3) 0.0845(8) Uani 1 1 d . . . . .
O1_1 O -0.04562(9) 0.32059(4) -0.01114(15) 0.0411(3) Uani 1 1 d . . . . .
C1_2 C 0.49617(12) 0.54398(6) 0.8359(2) 0.0385(4) Uani 1 1 d . . . . .
C2_2 C 0.55598(13) 0.56332(6) 0.9264(2) 0.0416(5) Uani 1 1 d . . . . .
H2_2 H 0.541403 0.582902 0.995488 0.050 Uiso 1 1 calc R U . . .
C3_2 C 0.63596(13) 0.55427(6) 0.9162(2) 0.0439(5) Uani 1 1 d . . . . .
H3_2 H 0.676073 0.567809 0.977383 0.053 Uiso 1 1 calc R U . . .
C4_2 C 0.65777(13) 0.52516(6) 0.8160(2) 0.0425(5) Uani 1 1 d . . . . .
C5_2 C 0.59878(14) 0.50429(6) 0.7308(3) 0.0486(5) Uani 1 1 d . . . . .
H5_2 H 0.613325 0.483627 0.665700 0.058 Uiso 1 1 calc R U . . .
C6_2 C 0.51902(14) 0.51362(6) 0.7409(3) 0.0454(5) Uani 1 1 d . . . . .
H6_2 H 0.478992 0.499201 0.682548 0.054 Uiso 1 1 calc R U . . .
C7_2 C 0.41022(12) 0.55562(6) 0.8332(2) 0.0366(4) Uani 1 1 d . . . . .
C8_2 C 0.35150(13) 0.52579(6) 0.8334(2) 0.0391(5) Uani 1 1 d . . . . .
H8_2 H 0.366675 0.498009 0.838859 0.047 Uiso 1 1 calc R U . . .
C9_2 C 0.27109(12) 0.53618(6) 0.8257(2) 0.0374(4) Uani 1 1 d . . . . .
C10_2 C 0.24723(12) 0.57670(6) 0.8156(2) 0.0370(4) Uani 1 1 d . . . . .
H10_2 H 0.192005 0.583555 0.813284 0.044 Uiso 1 1 calc R U . . .
C11_2 C 0.30468(12) 0.60709(5) 0.8088(2) 0.0346(4) Uani 1 1 d . . . . .
C12_2 C 0.38594(12) 0.59641(5) 0.8210(2) 0.0343(4) Uani 1 1 d . . . . .
C13_2 C 0.74153(15) 0.51786(6) 0.7981(3) 0.0483(5) Uani 1 1 d . . . . .
C14_2 C 0.21196(14) 0.50416(6) 0.8234(3) 0.0443(5) Uani 1 1 d . . . . .
C15_2 C 0.28013(11) 0.65030(6) 0.7924(2) 0.0347(4) Uani 1 1 d . . . . .
C16_2 C 0.30553(12) 0.67421(6) 0.6783(2) 0.0362(4) Uani 1 1 d . . . . .
H16_2 H 0.334804 0.662087 0.605170 0.043 Uiso 1 1 calc R U . . .
C17_2 C 0.28841(12) 0.71509(6) 0.6712(2) 0.0383(4) Uani 1 1 d . . . . .
H17_2 H 0.306969 0.731259 0.595149 0.046 Uiso 1 1 calc R U . . .
C18_2 C 0.24366(12) 0.73259(6) 0.7766(2) 0.0363(4) Uani 1 1 d . . . . .
C19_2 C 0.21516(12) 0.70884(6) 0.8863(2) 0.0397(5) Uani 1 1 d . . . . .
H19_2 H 0.182912 0.720607 0.955674 0.048 Uiso 1 1 calc R U . . .
C20_2 C 0.23397(12) 0.66801(6) 0.8940(2) 0.0378(4) Uani 1 1 d . . . . .
H20_2 H 0.215048 0.651871 0.969832 0.045 Uiso 1 1 calc R U . . .
C21_2 C 0.45384(12) 0.65565(6) 0.9343(2) 0.0416(5) Uani 1 1 d . . . . .
C22_2 C 0.50359(14) 0.68948(6) 0.9202(3) 0.0515(6) Uani 1 1 d . . . . .
C23_2 C 0.53588(13) 0.66789(6) 0.6856(3) 0.0476(5) Uani 1 1 d . . . . .
C24_2 C 0.48448(12) 0.63455(6) 0.6917(2) 0.0396(5) Uani 1 1 d . . . . .
C25_2 C 0.22808(14) 0.77576(6) 0.7760(2) 0.0443(5) Uani 1 1 d . . . . .
C26_2 C 0.41624(14) 0.65118(7) 1.0621(3) 0.0504(6) Uani 1 1 d . . . . .
H26_2 H 0.384534 0.627756 1.075385 0.061 Uiso 1 1 calc R U . . .
C27_2 C 0.42421(16) 0.68063(8) 1.1718(3) 0.0639(7) Uani 1 1 d . . . . .
H27_2 H 0.397612 0.677501 1.258796 0.077 Uiso 1 1 calc R U . . .
C28_2 C 0.47130(18) 0.71441(8) 1.1524(4) 0.0704(9) Uani 1 1 d . . . . .
H28_2 H 0.476334 0.734821 1.225808 0.085 Uiso 1 1 calc R U . . .
C29_2 C 0.51100(17) 0.71866(7) 1.0273(4) 0.0674(8) Uani 1 1 d . . . . .
H29_2 H 0.543559 0.741852 1.015205 0.081 Uiso 1 1 calc R U . . .
C30_2 C 0.57661(14) 0.67498(7) 0.5632(3) 0.0581(7) Uani 1 1 d . . . . .
H30_2 H 0.612494 0.697307 0.561965 0.070 Uiso 1 1 calc R U . . .
C31_2 C 0.56574(15) 0.65005(8) 0.4428(3) 0.0601(7) Uani 1 1 d . . . . .
H31_2 H 0.594123 0.655015 0.359023 0.072 Uiso 1 1 calc R U . . .
C32_2 C 0.51343(14) 0.61786(7) 0.4448(3) 0.0533(6) Uani 1 1 d . . . . .
H32_2 H 0.504813 0.600867 0.361305 0.064 Uiso 1 1 calc R U . . .
C33_2 C 0.47313(13) 0.61011(6) 0.5686(2) 0.0434(5) Uani 1 1 d . . . . .
H33_2 H 0.437297 0.587748 0.568893 0.052 Uiso 1 1 calc R U . . .
N1_2 N 0.80756(13) 0.51308(6) 0.7796(3) 0.0587(5) Uani 1 1 d . . . . .
N2_2 N 0.16627(13) 0.47816(6) 0.8179(3) 0.0582(5) Uani 1 1 d . . . . .
N3_2 N 0.44467(10) 0.62758(5) 0.81909(19) 0.0381(4) Uani 1 1 d . . . . .
N4_2 N 0.21716(14) 0.80999(6) 0.7794(2) 0.0576(5) Uani 1 1 d . . . . .
O1_2 O 0.54749(10) 0.69499(5) 0.8006(2) 0.0606(5) Uani 1 1 d . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 C2_1 1.389(3) . ?
C1_1 C6_1 1.393(3) . ?
C1_1 C7_1 1.489(3) . ?
C2_1 C3_1 1.386(3) . ?
C3_1 C4_1 1.383(3) . ?
C4_1 C5_1 1.389(3) . ?
C4_1 C13_1 1.441(3) . ?
C5_1 C6_1 1.382(3) . ?
C7_1 C12_1 1.397(3) . ?
C7_1 C8_1 1.397(3) . ?
C8_1 C9_1 1.381(3) . ?
C9_1 C10_1 1.401(3) . ?
C9_1 C14_1 1.443(3) . ?
C10_1 C11_1 1.389(3) . ?
C11_1 C12_1 1.403(3) . ?
C11_1 C15_1 1.485(3) . ?
C12_1 N3_1 1.425(2) . ?
C13_1 N1_1 1.146(3) . ?
C14_1 N2_1 1.141(3) . ?
C15_1 C20_1 1.390(3) . ?
C15_1 C16_1 1.397(3) . ?
C16_1 C17_1 1.379(3) . ?
C17_1 C18_1 1.387(3) . ?
C18_1 C19_1 1.384(4) . ?
C18_1 C25_1 1.443(3) . ?
C19_1 C20_1 1.387(3) . ?
C21_1 C26_1 1.391(3) . ?
C21_1 C22_1 1.393(3) . ?
C21_1 N3_1 1.410(2) . ?
C22_1 C27_1 1.378(3) . ?
C22_1 O1_1 1.383(2) . ?
C23_1 C30_1 1.377(3) . ?
C23_1 O1_1 1.392(2) . ?
C23_1 C24_1 1.398(3) . ?
C24_1 C33_1 1.388(3) . ?
C24_1 N3_1 1.409(2) . ?
C25_1 N4_1 1.150(3) . ?
C26_1 C29_1 1.392(3) . ?
C27_1 C28_1 1.387(3) . ?
C28_1 C29_1 1.372(3) . ?
C30_1 C31_1 1.382(3) . ?
C31_1 C32_1 1.381(3) . ?
C32_1 C33_1 1.392(3) . ?
C1_2 C6_2 1.400(3) . ?
C1_2 C2_2 1.400(3) . ?
C1_2 C7_2 1.487(3) . ?
C2_2 C3_2 1.382(3) . ?
C3_2 C4_2 1.397(3) . ?
C4_2 C5_2 1.390(3) . ?
C4_2 C13_2 1.444(3) . ?
C5_2 C6_2 1.380(3) . ?
C7_2 C8_2 1.390(3) . ?
C7_2 C12_2 1.405(3) . ?
C8_2 C9_2 1.385(3) . ?
C9_2 C10_2 1.394(3) . ?
C9_2 C14_2 1.445(3) . ?
C10_2 C11_2 1.393(3) . ?
C11_2 C12_2 1.400(3) . ?
C11_2 C15_2 1.486(3) . ?
C12_2 N3_2 1.422(2) . ?
C13_2 N1_2 1.142(3) . ?
C14_2 N2_2 1.146(3) . ?
C15_2 C20_2 1.387(3) . ?
C15_2 C16_2 1.403(3) . ?
C16_2 C17_2 1.377(3) . ?
C17_2 C18_2 1.394(3) . ?
C18_2 C19_2 1.389(3) . ?
C18_2 C25_2 1.445(3) . ?
C19_2 C20_2 1.382(3) . ?
C21_2 C26_2 1.383(4) . ?
C21_2 N3_2 1.403(3) . ?
C21_2 C22_2 1.403(3) . ?
C22_2 C29_2 1.372(4) . ?
C22_2 O1_2 1.382(3) . ?
C23_2 C30_2 1.380(4) . ?
C23_2 O1_2 1.383(3) . ?
C23_2 C24_2 1.399(3) . ?
C24_2 C33_2 1.386(3) . ?
C24_2 N3_2 1.410(3) . ?
C25_2 N4_2 1.143(3) . ?
C26_2 C27_2 1.396(3) . ?
C27_2 C28_2 1.383(4) . ?
C28_2 C29_2 1.379(5) . ?
C30_2 C31_2 1.376(4) . ?
C31_2 C32_2 1.376(4) . ?
C32_2 C33_2 1.391(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2_1 C1_1 C6_1 118.67(19) . . ?
C2_1 C1_1 C7_1 122.09(17) . . ?
C6_1 C1_1 C7_1 119.23(17) . . ?
C3_1 C2_1 C1_1 120.88(19) . . ?
C4_1 C3_1 C2_1 119.61(19) . . ?
C3_1 C4_1 C5_1 120.4(2) . . ?
C3_1 C4_1 C13_1 120.2(2) . . ?
C5_1 C4_1 C13_1 119.4(2) . . ?
C6_1 C5_1 C4_1 119.49(19) . . ?
C5_1 C6_1 C1_1 120.9(2) . . ?
C12_1 C7_1 C8_1 118.36(19) . . ?
C12_1 C7_1 C1_1 122.13(17) . . ?
C8_1 C7_1 C1_1 119.50(18) . . ?
C9_1 C8_1 C7_1 120.20(19) . . ?
C8_1 C9_1 C10_1 121.27(18) . . ?
C8_1 C9_1 C14_1 119.3(2) . . ?
C10_1 C9_1 C14_1 119.5(2) . . ?
C11_1 C10_1 C9_1 119.21(19) . . ?
C10_1 C11_1 C12_1 119.11(18) . . ?
C10_1 C11_1 C15_1 121.15(18) . . ?
C12_1 C11_1 C15_1 119.72(17) . . ?
C7_1 C12_1 C11_1 121.61(17) . . ?
C7_1 C12_1 N3_1 120.76(17) . . ?
C11_1 C12_1 N3_1 117.63(17) . . ?
N1_1 C13_1 C4_1 179.2(3) . . ?
N2_1 C14_1 C9_1 178.2(3) . . ?
C20_1 C15_1 C16_1 118.8(2) . . ?
C20_1 C15_1 C11_1 121.55(19) . . ?
C16_1 C15_1 C11_1 119.62(17) . . ?
C17_1 C16_1 C15_1 120.7(2) . . ?
C16_1 C17_1 C18_1 120.0(2) . . ?
C19_1 C18_1 C17_1 120.0(2) . . ?
C19_1 C18_1 C25_1 120.7(2) . . ?
C17_1 C18_1 C25_1 119.3(2) . . ?
C18_1 C19_1 C20_1 120.0(2) . . ?
C19_1 C20_1 C15_1 120.5(2) . . ?
C26_1 C21_1 C22_1 118.41(17) . . ?
C26_1 C21_1 N3_1 122.30(17) . . ?
C22_1 C21_1 N3_1 119.26(16) . . ?
C27_1 C22_1 O1_1 116.99(17) . . ?
C27_1 C22_1 C21_1 121.13(18) . . ?
O1_1 C22_1 C21_1 121.88(16) . . ?
C30_1 C23_1 O1_1 116.98(17) . . ?
C30_1 C23_1 C24_1 120.91(17) . . ?
O1_1 C23_1 C24_1 122.10(17) . . ?
C33_1 C24_1 C23_1 118.51(17) . . ?
C33_1 C24_1 N3_1 122.80(17) . . ?
C23_1 C24_1 N3_1 118.66(16) . . ?
N4_1 C25_1 C18_1 179.0(4) . . ?
C21_1 C26_1 C29_1 120.18(19) . . ?
C22_1 C27_1 C28_1 120.0(2) . . ?
C29_1 C28_1 C27_1 119.60(18) . . ?
C28_1 C29_1 C26_1 120.69(19) . . ?
C23_1 C30_1 C31_1 120.10(19) . . ?
C32_1 C31_1 C30_1 119.85(19) . . ?
C31_1 C32_1 C33_1 120.18(18) . . ?
C24_1 C33_1 C32_1 120.43(18) . . ?
C24_1 N3_1 C21_1 119.32(15) . . ?
C24_1 N3_1 C12_1 121.32(14) . . ?
C21_1 N3_1 C12_1 119.34(15) . . ?
C22_1 O1_1 C23_1 117.71(14) . . ?
C6_2 C1_2 C2_2 118.4(2) . . ?
C6_2 C1_2 C7_2 119.15(18) . . ?
C2_2 C1_2 C7_2 122.41(18) . . ?
C3_2 C2_2 C1_2 120.8(2) . . ?
C2_2 C3_2 C4_2 119.9(2) . . ?
C5_2 C4_2 C3_2 119.8(2) . . ?
C5_2 C4_2 C13_2 120.3(2) . . ?
C3_2 C4_2 C13_2 119.8(2) . . ?
C6_2 C5_2 C4_2 119.9(2) . . ?
C5_2 C6_2 C1_2 121.1(2) . . ?
C8_2 C7_2 C12_2 118.43(18) . . ?
C8_2 C7_2 C1_2 120.05(17) . . ?
C12_2 C7_2 C1_2 121.40(17) . . ?
C9_2 C8_2 C7_2 120.63(18) . . ?
C8_2 C9_2 C10_2 120.79(18) . . ?
C8_2 C9_2 C14_2 118.79(18) . . ?
C10_2 C9_2 C14_2 120.39(19) . . ?
C11_2 C10_2 C9_2 119.75(19) . . ?
C10_2 C11_2 C12_2 119.03(17) . . ?
C10_2 C11_2 C15_2 120.47(18) . . ?
C12_2 C11_2 C15_2 120.49(17) . . ?
C11_2 C12_2 C7_2 121.27(17) . . ?
C11_2 C12_2 N3_2 119.03(16) . . ?
C7_2 C12_2 N3_2 119.70(17) . . ?
N1_2 C13_2 C4_2 177.4(3) . . ?
N2_2 C14_2 C9_2 177.8(2) . . ?
C20_2 C15_2 C16_2 118.98(17) . . ?
C20_2 C15_2 C11_2 119.95(18) . . ?
C16_2 C15_2 C11_2 121.03(18) . . ?
C17_2 C16_2 C15_2 120.61(19) . . ?
C16_2 C17_2 C18_2 119.56(19) . . ?
C19_2 C18_2 C17_2 120.28(17) . . ?
C19_2 C18_2 C25_2 118.96(19) . . ?
C17_2 C18_2 C25_2 120.74(19) . . ?
C20_2 C19_2 C18_2 119.67(19) . . ?
C19_2 C20_2 C15_2 120.80(19) . . ?
C26_2 C21_2 N3_2 122.60(19) . . ?
C26_2 C21_2 C22_2 118.5(2) . . ?
N3_2 C21_2 C22_2 118.9(2) . . ?
C29_2 C22_2 O1_2 117.0(2) . . ?
C29_2 C22_2 C21_2 120.7(3) . . ?
O1_2 C22_2 C21_2 122.4(2) . . ?
C30_2 C23_2 O1_2 117.6(2) . . ?
C30_2 C23_2 C24_2 120.8(2) . . ?
O1_2 C23_2 C24_2 121.6(2) . . ?
C33_2 C24_2 C23_2 117.8(2) . . ?
C33_2 C24_2 N3_2 122.49(18) . . ?
C23_2 C24_2 N3_2 119.6(2) . . ?
N4_2 C25_2 C18_2 177.9(2) . . ?
C21_2 C26_2 C27_2 120.9(2) . . ?
C28_2 C27_2 C26_2 119.2(3) . . ?
C29_2 C28_2 C27_2 120.5(2) . . ?
C22_2 C29_2 C28_2 120.2(3) . . ?
C31_2 C30_2 C23_2 120.6(2) . . ?
C30_2 C31_2 C32_2 119.5(2) . . ?
C31_2 C32_2 C33_2 120.2(3) . . ?
C24_2 C33_2 C32_2 121.0(2) . . ?
C21_2 N3_2 C24_2 119.11(17) . . ?
C21_2 N3_2 C12_2 119.98(18) . . ?
C24_2 N3_2 C12_2 120.09(16) . . ?
C22_2 O1_2 C23_2 118.04(17) . . ?

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

data_cu_XR2024070_08_01_ZHY_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2370557'
loop_
_audit_author_name
_audit_author_address
'Hengyuan Zhang'
;University of Electronic Science and Technology of China
China
;
_audit_update_record             
;
2024-07-14 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V118 by Daniel Kratzert, Freiburg 2024,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C38 H25 Cl3 N4'
_chemical_formula_moiety         ?
_chemical_formula_weight         643.97
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_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+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.8302(7)
_cell_length_b                   15.5059(15)
_cell_length_c                   33.206(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3001.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3579
_cell_measurement_theta_min      5.324
_cell_measurement_theta_max      67.2005
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6019
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.581
_shelx_estimated_absorpt_T_max   0.751
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            20137
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_theta_min         3.145
_diffrn_reflns_theta_max         68.352
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       30
_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 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5464
_reflns_number_gt                4734
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.721
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.995
_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       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0585P)²+1.2589P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5464
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1219
_refine_ls_wR_factor_gt          0.1154
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.013(11)
_refine_ls_abs_structure_details 
;
 Flack x determined using 1688 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.4732(7) 0.4059(3) 0.42566(13) 0.0210(9) Uani 1 1 d . . . . .
C2 C 1.6433(8) 0.3832(3) 0.39878(14) 0.0256(10) Uani 1 1 d . . . . .
H2 H 1.664869 0.416129 0.374961 0.031 Uiso 1 1 calc R U . . .
C3 C 1.7825(8) 0.3127(3) 0.40629(14) 0.0276(10) Uani 1 1 d . . . . .
H3 H 1.896299 0.296731 0.387209 0.033 Uiso 1 1 calc R U . . .
C4 C 1.7578(9) 0.2656(3) 0.44109(14) 0.0312(11) Uani 1 1 d . . . . .
H4 H 1.853330 0.217162 0.446043 0.037 Uiso 1 1 calc R U . . .
C5 C 1.5936(10) 0.2893(3) 0.46868(15) 0.0392(13) Uani 1 1 d . . . . .
H5 H 1.578502 0.257953 0.493111 0.047 Uiso 1 1 calc R U . . .
C6 C 1.4496(9) 0.3588(3) 0.46107(14) 0.0330(12) Uani 1 1 d . . . . .
H6 H 1.334944 0.374260 0.480074 0.040 Uiso 1 1 calc R U . . .
C7 C 1.1919(8) 0.4841(3) 0.38298(12) 0.0208(9) Uani 1 1 d . . . . .
C8 C 1.0588(8) 0.5580(3) 0.37559(13) 0.0233(10) Uani 1 1 d . . . . .
H8 H 1.066154 0.605247 0.393768 0.028 Uiso 1 1 calc R U . . .
C9 C 0.9177(8) 0.5629(3) 0.34234(13) 0.0238(10) Uani 1 1 d . . . . .
H9 H 0.826940 0.613112 0.338356 0.029 Uiso 1 1 calc R U . . .
C10 C 0.9053(8) 0.4961(3) 0.31449(12) 0.0206(9) Uani 1 1 d . . . . .
C11 C 1.0438(7) 0.4241(3) 0.32124(13) 0.0211(9) Uani 1 1 d . . . . .
H11 H 1.041888 0.378135 0.302350 0.025 Uiso 1 1 calc R U . . .
C12 C 1.1834(8) 0.4181(3) 0.35466(13) 0.0228(10) Uani 1 1 d . . . . .
H12 H 1.275289 0.368174 0.358374 0.027 Uiso 1 1 calc R U . . .
C13 C 1.2805(8) 0.5338(3) 0.45140(12) 0.0223(9) Uani 1 1 d . . . . .
C14 C 1.0755(9) 0.5292(3) 0.47266(14) 0.0303(11) Uani 1 1 d . . . . .
H14 H 0.959556 0.489718 0.464669 0.036 Uiso 1 1 calc R U . . .
C15 C 1.0416(10) 0.5823(4) 0.50538(15) 0.0379(13) Uani 1 1 d . . . . .
H15 H 0.902747 0.578580 0.520262 0.045 Uiso 1 1 calc R U . . .
C16 C 1.2082(10) 0.6411(3) 0.51674(14) 0.0372(13) Uani 1 1 d . . . . .
H16 H 1.182928 0.677778 0.539227 0.045 Uiso 1 1 calc R U . . .
C17 C 1.4097(10) 0.6465(3) 0.49561(14) 0.0350(12) Uani 1 1 d . . . . .
H17 H 1.523850 0.686745 0.503549 0.042 Uiso 1 1 calc R U . . .
C18 C 1.4478(9) 0.5927(3) 0.46230(13) 0.0292(11) Uani 1 1 d . . . . .
H18 H 1.586594 0.596684 0.447421 0.035 Uiso 1 1 calc R U . . .
C19 C 0.7462(8) 0.5008(2) 0.27980(12) 0.0191(8) Uani 1 1 d . . . . .
C20 C 0.7966(8) 0.4564(2) 0.24306(12) 0.0200(9) Uani 1 1 d . . . . .
H20 H 0.932369 0.422623 0.242280 0.024 Uiso 1 1 calc R U . . .
C21 C 0.4782(8) 0.5094(3) 0.21080(12) 0.0194(9) Uani 1 1 d . . . . .
C22 C 0.4135(7) 0.5559(3) 0.24592(13) 0.0198(9) Uani 1 1 d . . . . .
C23 C 0.5487(8) 0.5490(3) 0.28072(12) 0.0197(9) Uani 1 1 d . . . . .
H23 H 0.503824 0.577486 0.304784 0.024 Uiso 1 1 calc R U . . .
C24 C 0.1740(8) 0.5652(3) 0.17648(13) 0.0201(9) Uani 1 1 d . . . . .
C25 C 0.1081(7) 0.6128(3) 0.21154(12) 0.0187(9) Uani 1 1 d . . . . .
C26 C 0.0408(8) 0.5732(3) 0.13936(13) 0.0226(9) Uani 1 1 d . . . . .
C27 C -0.1607(8) 0.6255(3) 0.13892(13) 0.0215(9) Uani 1 1 d . . . . .
C28 C -0.2265(7) 0.6738(3) 0.17524(13) 0.0215(9) Uani 1 1 d . . . . .
C29 C -0.0920(8) 0.6695(3) 0.21047(13) 0.0216(9) Uani 1 1 d . . . . .
C30 C 0.1084(9) 0.5301(3) 0.10430(13) 0.0276(11) Uani 1 1 d . . . . .
H30 H 0.242302 0.495227 0.104616 0.033 Uiso 1 1 calc R U . . .
C31 C -0.0176(9) 0.5377(3) 0.06915(14) 0.0315(11) Uani 1 1 d . . . . .
H31 H 0.029835 0.508569 0.045407 0.038 Uiso 1 1 calc R U . . .
C32 C -0.2138(9) 0.5883(3) 0.06890(14) 0.0328(11) Uani 1 1 d . . . . .
H32 H -0.301406 0.593250 0.044889 0.039 Uiso 1 1 calc R U . . .
C33 C -0.2830(9) 0.6315(3) 0.10300(14) 0.0301(11) Uani 1 1 d . . . . .
H33 H -0.417236 0.666169 0.102026 0.036 Uiso 1 1 calc R U . . .
C34 C -0.4273(8) 0.7252(3) 0.17630(14) 0.0249(10) Uani 1 1 d . . . . .
H34 H -0.524581 0.727326 0.153378 0.030 Uiso 1 1 calc R U . . .
C35 C -0.1512(8) 0.7188(3) 0.24443(13) 0.0224(9) Uani 1 1 d . . . . .
H35 H -0.057896 0.716442 0.267856 0.027 Uiso 1 1 calc R U . . .
C36 C -0.3427(8) 0.7704(3) 0.24408(14) 0.0270(10) Uani 1 1 d . . . . .
H36 H -0.379574 0.804759 0.266858 0.032 Uiso 1 1 calc R U . . .
C37 C -0.4831(8) 0.7719(3) 0.20996(14) 0.0265(10) Uani 1 1 d . . . . .
H37 H -0.618876 0.805765 0.210088 0.032 Uiso 1 1 calc R U . . .
C38 C 0.6127(9) 0.3216(3) 0.13855(14) 0.0316(11) Uani 1 1 d . . . . .
H38 H 0.631579 0.381033 0.149762 0.038 Uiso 1 1 calc R U . . .
N1 N 1.3240(6) 0.4776(2) 0.41819(10) 0.0222(8) Uani 1 1 d . . . . .
N2 N 0.6698(6) 0.4587(2) 0.21019(10) 0.0211(8) Uani 1 1 d . . . . .
N3 N 0.3558(6) 0.5142(2) 0.17633(10) 0.0208(8) Uani 1 1 d . . . . .
N4 N 0.2244(6) 0.6070(2) 0.24578(10) 0.0197(7) Uani 1 1 d . . . . .
Cl1 Cl 0.7571(3) 0.31511(10) 0.09151(4) 0.0504(4) Uani 1 1 d . . . . .
Cl2 Cl 0.7296(2) 0.24762(8) 0.17200(4) 0.0414(3) Uani 1 1 d . . . . .
Cl3 Cl 0.3187(2) 0.30050(9) 0.13166(4) 0.0469(4) Uani 1 1 d . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.380(6) . ?
C1 C6 1.390(6) . ?
C1 N1 1.433(5) . ?
C2 C3 1.384(6) . ?
C3 C4 1.374(6) . ?
C4 C5 1.375(7) . ?
C5 C6 1.389(7) . ?
C7 C12 1.390(6) . ?
C7 N1 1.404(5) . ?
C7 C8 1.406(6) . ?
C8 C9 1.379(6) . ?
C9 C10 1.391(6) . ?
C10 C11 1.395(6) . ?
C10 C19 1.481(6) . ?
C11 C12 1.379(6) . ?
C13 C18 1.384(7) . ?
C13 C14 1.390(7) . ?
C13 N1 1.429(5) . ?
C14 C15 1.378(7) . ?
C15 C16 1.385(8) . ?
C16 C17 1.371(8) . ?
C17 C18 1.403(7) . ?
C19 C23 1.373(6) . ?
C19 C20 1.431(6) . ?
C20 N2 1.319(5) . ?
C21 N3 1.351(5) . ?
C21 N2 1.366(6) . ?
C21 C22 1.421(6) . ?
C22 N4 1.358(5) . ?
C22 C23 1.403(6) . ?
C24 N3 1.323(6) . ?
C24 C25 1.431(6) . ?
C24 C26 1.462(6) . ?
C25 N4 1.327(5) . ?
C25 C29 1.461(6) . ?
C26 C30 1.399(6) . ?
C26 C27 1.427(6) . ?
C27 C33 1.393(6) . ?
C27 C28 1.471(6) . ?
C28 C29 1.410(6) . ?
C28 C34 1.416(6) . ?
C29 C35 1.405(6) . ?
C30 C31 1.384(6) . ?
C31 C32 1.387(7) . ?
C32 C33 1.376(7) . ?
C34 C37 1.371(7) . ?
C35 C36 1.373(6) . ?
C36 C37 1.398(6) . ?
C38 Cl2 1.736(5) . ?
C38 Cl3 1.759(5) . ?
C38 Cl1 1.777(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.0(4) . . ?
C2 C1 N1 121.5(4) . . ?
C6 C1 N1 119.5(4) . . ?
C1 C2 C3 120.4(4) . . ?
C4 C3 C2 120.6(4) . . ?
C3 C4 C5 119.4(4) . . ?
C4 C5 C6 120.4(5) . . ?
C5 C6 C1 120.1(5) . . ?
C12 C7 N1 122.0(4) . . ?
C12 C7 C8 117.5(4) . . ?
N1 C7 C8 120.4(4) . . ?
C9 C8 C7 120.9(4) . . ?
C8 C9 C10 121.5(4) . . ?
C9 C10 C11 117.3(4) . . ?
C9 C10 C19 120.8(4) . . ?
C11 C10 C19 121.8(4) . . ?
C12 C11 C10 121.7(4) . . ?
C11 C12 C7 121.0(4) . . ?
C18 C13 C14 120.5(4) . . ?
C18 C13 N1 118.7(4) . . ?
C14 C13 N1 120.9(4) . . ?
C15 C14 C13 119.6(5) . . ?
C14 C15 C16 120.5(5) . . ?
C17 C16 C15 120.1(4) . . ?
C16 C17 C18 120.2(5) . . ?
C13 C18 C17 119.1(5) . . ?
C23 C19 C20 116.9(4) . . ?
C23 C19 C10 122.4(4) . . ?
C20 C19 C10 120.7(4) . . ?
N2 C20 C19 125.3(4) . . ?
N3 C21 N2 116.8(4) . . ?
N3 C21 C22 121.8(4) . . ?
N2 C21 C22 121.4(4) . . ?
N4 C22 C23 120.2(4) . . ?
N4 C22 C21 120.6(4) . . ?
C23 C22 C21 119.2(4) . . ?
C19 C23 C22 119.6(4) . . ?
N3 C24 C25 121.8(4) . . ?
N3 C24 C26 118.2(4) . . ?
C25 C24 C26 120.0(4) . . ?
N4 C25 C24 121.6(4) . . ?
N4 C25 C29 118.0(4) . . ?
C24 C25 C29 120.3(4) . . ?
C30 C26 C27 119.6(4) . . ?
C30 C26 C24 120.8(4) . . ?
C27 C26 C24 119.6(4) . . ?
C33 C27 C26 117.9(4) . . ?
C33 C27 C28 122.3(4) . . ?
C26 C27 C28 119.7(4) . . ?
C29 C28 C34 117.8(4) . . ?
C29 C28 C27 120.7(4) . . ?
C34 C28 C27 121.5(4) . . ?
C35 C29 C28 120.2(4) . . ?
C35 C29 C25 120.3(4) . . ?
C28 C29 C25 119.5(4) . . ?
C31 C30 C26 120.8(5) . . ?
C30 C31 C32 119.4(5) . . ?
C33 C32 C31 120.8(4) . . ?
C32 C33 C27 121.5(5) . . ?
C37 C34 C28 120.9(4) . . ?
C36 C35 C29 120.6(4) . . ?
C35 C36 C37 119.5(4) . . ?
C34 C37 C36 120.9(4) . . ?
Cl2 C38 Cl3 110.0(3) . . ?
Cl2 C38 Cl1 109.8(3) . . ?
Cl3 C38 Cl1 109.7(3) . . ?
C7 N1 C13 120.1(3) . . ?
C7 N1 C1 122.2(3) . . ?
C13 N1 C1 116.6(3) . . ?
C20 N2 C21 117.5(3) . . ?
C24 N3 C21 116.9(4) . . ?
C25 N4 C22 117.2(4) . . ?

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

data_cu_20231011_dzkd_zhy_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2343111'
loop_
_audit_author_name
_audit_author_address
'Hengyuan Zhang'
;University of Electronic Science and Technology of China
China
;
_audit_update_record             
;
2024-03-25 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_audit_creation_date             2024-03-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        SAF-2NP
_chemical_formula_moiety         'C43 H25 N5, C4 H10 O'
_chemical_formula_sum            'C47 H35 N5 O'
_chemical_formula_weight         685.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.5144(8)
_cell_length_b                   25.961(3)
_cell_length_c                   16.1272(16)
_cell_angle_alpha                90
_cell_angle_beta                 101.375(5)
_cell_angle_gamma                90
_cell_volume                     3494.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.35
_cell_measurement_theta_min      3.40
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.941
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6582
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1524 before and 0.0686 after correction.
The Ratio of minimum to maximum transmission is 0.8740.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_preparation       NONE
_exptl_crystal_recrystallization_method NONE
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37133
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.442
_diffrn_reflns_theta_min         3.273
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5369
_reflns_number_total             6377
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.00051(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         6377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0599P)²+0.9213P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1113
_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
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C18(H18), C24(H24), C25(H25), C26(H26), C27(H27), C30(H30), C31(H31), C32(H32),
  C33(H33), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1_1 C 0.71195(16) 0.57713(5) 0.03844(9) 0.0239(3) Uani 1 1 d . . . . .
C2_1 C 0.7008(2) 0.63066(6) 0.04573(10) 0.0325(3) Uani 1 1 d . . . . .
H2_1 H 0.655934 0.645441 0.089674 0.039 Uiso 1 1 calc R . . . .
C3_1 C 0.7558(2) 0.66151(7) -0.01158(11) 0.0413(4) Uani 1 1 d . . . . .
H3_1 H 0.748251 0.697944 -0.008590 0.050 Uiso 1 1 calc R . . . .
C4_1 C 0.8228(2) 0.63828(6) -0.07404(10) 0.0401(4) Uani 1 1 d . . . . .
H4_1 H 0.861998 0.659972 -0.112866 0.048 Uiso 1 1 calc R . . . .
C5_1 C 0.77981(16) 0.55734(6) -0.02743(8) 0.0243(3) Uani 1 1 d . . . . .
C6_1 C 0.65252(15) 0.54232(5) 0.09655(8) 0.0208(3) Uani 1 1 d . . . . .
C7_1 C 0.65917(15) 0.48805(5) 0.08412(8) 0.0206(3) Uani 1 1 d . . . . .
C8_1 C 0.73026(15) 0.46774(5) 0.01535(8) 0.0221(3) Uani 1 1 d . . . . .
C9_1 C 0.79001(16) 0.50142(6) -0.03942(8) 0.0231(3) Uani 1 1 d . . . . .
C10_1 C 0.53325(16) 0.52935(5) 0.20959(8) 0.0210(3) Uani 1 1 d . . . . .
C11_1 C 0.53651(15) 0.47517(5) 0.19637(8) 0.0199(3) Uani 1 1 d . . . . .
C12_1 C 0.86149(18) 0.43377(6) -0.11471(9) 0.0319(3) Uani 1 1 d . . . . .
H12_1 H 0.907419 0.421475 -0.160059 0.038 Uiso 1 1 calc R . . . .
C13_1 C 0.80501(19) 0.39737(6) -0.06410(10) 0.0313(3) Uani 1 1 d . . . . .
H13_1 H 0.811974 0.361554 -0.074906 0.038 Uiso 1 1 calc R . . . .
C14_1 C 0.73919(17) 0.41477(6) 0.00165(9) 0.0271(3) Uani 1 1 d . . . . .
H14_1 H 0.699996 0.391047 0.037573 0.033 Uiso 1 1 calc R . . . .
C15_1 C 0.46800(17) 0.54867(5) 0.27764(9) 0.0252(3) Uani 1 1 d . . . . .
H15_1 H 0.466088 0.584745 0.287248 0.030 Uiso 1 1 calc R . . . .
C16_1 C 0.40790(17) 0.51573(5) 0.32945(9) 0.0248(3) Uani 1 1 d . . . . .
H16_1 H 0.364288 0.528981 0.374963 0.030 Uiso 1 1 calc R . . . .
C17_1 C 0.41017(16) 0.46190(5) 0.31574(8) 0.0216(3) Uani 1 1 d . . . . .
C18_1 C 0.47259(16) 0.44186(5) 0.25101(9) 0.0224(3) Uani 1 1 d . . . . .
H18_1 H 0.473221 0.405652 0.242581 0.027 Uiso 1 1 calc R . . . .
C19_1 C 0.45869(15) 0.40816(5) 0.44238(8) 0.0188(3) Uani 1 1 d . . . . .
C20_1 C 0.40472(15) 0.37619(5) 0.50127(8) 0.0182(3) Uani 1 1 d . . . . .
C21_1 C 0.22544(15) 0.36900(5) 0.49776(8) 0.0184(3) Uani 1 1 d . . . . .
C22_1 C 0.13119(15) 0.37771(5) 0.40801(8) 0.0190(3) Uani 1 1 d . . . . .
C23_1 C 0.19330(15) 0.40868(5) 0.35076(8) 0.0190(3) Uani 1 1 d . . . . .
C24_1 C 0.62247(16) 0.41872(5) 0.45274(8) 0.0231(3) Uani 1 1 d . . . . .
H24_1 H 0.659514 0.440869 0.413807 0.028 Uiso 1 1 calc R . . . .
C25_1 C 0.73129(16) 0.39737(6) 0.51887(9) 0.0266(3) Uani 1 1 d . . . . .
H25_1 H 0.841819 0.405621 0.525797 0.032 Uiso 1 1 calc R . . . .
C26_1 C 0.67980(17) 0.36399(6) 0.57510(9) 0.0266(3) Uani 1 1 d . . . . .
H26_1 H 0.754543 0.348323 0.619452 0.032 Uiso 1 1 calc R . . . .
C27_1 C 0.51742(17) 0.35389(5) 0.56547(9) 0.0233(3) Uani 1 1 d . . . . .
H27_1 H 0.481910 0.331016 0.603915 0.028 Uiso 1 1 calc R . . . .
C28_1 C 0.19081(15) 0.31704(5) 0.53442(8) 0.0206(3) Uani 1 1 d . . . . .
C29_1 C 0.13365(16) 0.32310(5) 0.60915(8) 0.0219(3) Uani 1 1 d . . . . .
C30_1 C 0.09389(19) 0.28014(6) 0.65278(10) 0.0316(3) Uani 1 1 d . . . . .
H30_1 H 0.053732 0.284073 0.703351 0.038 Uiso 1 1 calc R . . . .
C31_1 C 0.1143(2) 0.23163(6) 0.62072(11) 0.0425(4) Uani 1 1 d . . . . .
H31_1 H 0.088220 0.201940 0.649692 0.051 Uiso 1 1 calc R . . . .
C32_1 C 0.1724(2) 0.22602(6) 0.54667(12) 0.0435(4) Uani 1 1 d . . . . .
H32_1 H 0.186066 0.192438 0.525806 0.052 Uiso 1 1 calc R . . . .
C33_1 C 0.21088(19) 0.26861(6) 0.50248(10) 0.0308(3) Uani 1 1 d . . . . .
H33_1 H 0.250000 0.264550 0.451629 0.037 Uiso 1 1 calc R . . . .
C34_1 C 0.17091(14) 0.40583(5) 0.56131(8) 0.0181(3) Uani 1 1 d . . . . .
C35_1 C 0.12329(15) 0.37828(5) 0.62669(8) 0.0196(3) Uani 1 1 d . . . . .
C36_1 C -0.02179(16) 0.35712(5) 0.38224(9) 0.0242(3) Uani 1 1 d . . . . .
H36_1 H -0.064341 0.335606 0.420068 0.029 Uiso 1 1 calc R . . . .
C37_1 C -0.11367(17) 0.36718(6) 0.30283(9) 0.0289(3) Uani 1 1 d . . . . .
H37_1 H -0.218059 0.352971 0.286716 0.035 Uiso 1 1 calc R . . . .
C38_1 C -0.05132(17) 0.39820(6) 0.24736(9) 0.0273(3) Uani 1 1 d . . . . .
H38_1 H -0.113382 0.405243 0.192841 0.033 Uiso 1 1 calc R . . . .
C39_1 C 0.10042(16) 0.41899(5) 0.27064(8) 0.0226(3) Uani 1 1 d . . . . .
H39_1 H 0.141883 0.440343 0.232205 0.027 Uiso 1 1 calc R . . . .
C40_1 C 0.16308(15) 0.45916(5) 0.55927(9) 0.0212(3) Uani 1 1 d . . . . .
H40_1 H 0.195135 0.477964 0.514874 0.025 Uiso 1 1 calc R . . . .
C41_1 C 0.10702(16) 0.48459(5) 0.62394(9) 0.0253(3) Uani 1 1 d . . . . .
H41_1 H 0.098924 0.521091 0.622934 0.030 Uiso 1 1 calc R . . . .
C42_1 C 0.06278(17) 0.45717(6) 0.68993(9) 0.0265(3) Uani 1 1 d . . . . .
H42_1 H 0.026738 0.475158 0.733964 0.032 Uiso 1 1 calc R . . . .
C43_1 C 0.07089(17) 0.40389(6) 0.69189(9) 0.0249(3) Uani 1 1 d . . . . .
H43_1 H 0.041167 0.385169 0.737022 0.030 Uiso 1 1 calc R . . . .
N1_1 N 0.83559(16) 0.58788(5) -0.08290(8) 0.0329(3) Uani 1 1 d . . . . .
N2_1 N 0.59099(14) 0.56273(4) 0.15850(7) 0.0221(3) Uani 1 1 d . . . . .
N3_1 N 0.60106(13) 0.45490(4) 0.13326(7) 0.0211(2) Uani 1 1 d . . . . .
N4_1 N 0.85560(15) 0.48438(5) -0.10398(7) 0.0291(3) Uani 1 1 d . . . . .
N5_1 N 0.34936(13) 0.42884(4) 0.37381(7) 0.0209(2) Uani 1 1 d . . . . .
C1_2 C 0.5663(3) 0.27459(9) 0.37287(14) 0.0589(6) Uani 1 1 d . . . . .
H1A_2 H 0.635384 0.304985 0.375640 0.088 Uiso 1 1 calc GR . . . .
H1B_2 H 0.619660 0.244982 0.352768 0.088 Uiso 1 1 calc GR . . . .
H1C_2 H 0.545454 0.267151 0.429293 0.088 Uiso 1 1 calc GR . . . .
C2_2 C 0.4115(2) 0.28471(7) 0.31334(12) 0.0467(5) Uani 1 1 d . . . . .
H2A_2 H 0.359528 0.315594 0.331842 0.056 Uiso 1 1 calc R . . . .
H2B_2 H 0.431572 0.291247 0.255842 0.056 Uiso 1 1 calc R . . . .
C3_2 C 0.1556(3) 0.24847(8) 0.25922(12) 0.0519(5) Uani 1 1 d . . . . .
H3A_2 H 0.163645 0.245358 0.199013 0.062 Uiso 1 1 calc R . . . .
H3B_2 H 0.114330 0.283248 0.268255 0.062 Uiso 1 1 calc R . . . .
C4_2 C 0.0435(3) 0.20818(11) 0.28083(15) 0.0732(7) Uani 1 1 d . . . . .
H4A_2 H -0.061360 0.211758 0.243207 0.110 Uiso 1 1 calc GR . . . .
H4B_2 H 0.031743 0.212623 0.339637 0.110 Uiso 1 1 calc GR . . . .
H4C_2 H 0.087050 0.173872 0.273727 0.110 Uiso 1 1 calc GR . . . .
O1_2 O 0.31000(15) 0.24145(4) 0.31198(7) 0.0429(3) 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
C1_1 C2_1 1.399(2) . ?
C1_1 C5_1 1.4030(19) . ?
C1_1 C6_1 1.4621(18) . ?
C2_1 H2_1 0.9500 . ?
C2_1 C3_1 1.373(2) . ?
C3_1 H3_1 0.9500 . ?
C3_1 C4_1 1.389(2) . ?
C4_1 H4_1 0.9500 . ?
C4_1 N1_1 1.323(2) . ?
C5_1 C9_1 1.469(2) . ?
C5_1 N1_1 1.3498(18) . ?
C6_1 C7_1 1.4256(19) . ?
C6_1 N2_1 1.3266(17) . ?
C7_1 C8_1 1.4627(18) . ?
C7_1 N3_1 1.3298(17) . ?
C8_1 C9_1 1.4074(19) . ?
C8_1 C14_1 1.397(2) . ?
C9_1 N4_1 1.3494(18) . ?
C10_1 C11_1 1.4237(19) . ?
C10_1 C15_1 1.4160(18) . ?
C10_1 N2_1 1.3535(17) . ?
C11_1 C18_1 1.4176(18) . ?
C11_1 N3_1 1.3547(17) . ?
C12_1 H12_1 0.9500 . ?
C12_1 C13_1 1.395(2) . ?
C12_1 N4_1 1.328(2) . ?
C13_1 H13_1 0.9500 . ?
C13_1 C14_1 1.370(2) . ?
C14_1 H14_1 0.9500 . ?
C15_1 H15_1 0.9500 . ?
C15_1 C16_1 1.3637(19) . ?
C16_1 H16_1 0.9500 . ?
C16_1 C17_1 1.416(2) . ?
C17_1 C18_1 1.3643(19) . ?
C17_1 N5_1 1.4398(16) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.4050(18) . ?
C19_1 C24_1 1.3985(19) . ?
C19_1 N5_1 1.4041(17) . ?
C20_1 C21_1 1.5278(17) . ?
C20_1 C27_1 1.3914(19) . ?
C21_1 C22_1 1.5271(18) . ?
C21_1 C28_1 1.5247(18) . ?
C21_1 C34_1 1.5389(17) . ?
C22_1 C23_1 1.4041(18) . ?
C22_1 C36_1 1.3933(19) . ?
C23_1 C39_1 1.4012(19) . ?
C23_1 N5_1 1.4081(17) . ?
C24_1 H24_1 0.9500 . ?
C24_1 C25_1 1.383(2) . ?
C25_1 H25_1 0.9500 . ?
C25_1 C26_1 1.386(2) . ?
C26_1 H26_1 0.9500 . ?
C26_1 C27_1 1.386(2) . ?
C27_1 H27_1 0.9500 . ?
C28_1 C29_1 1.3948(18) . ?
C28_1 C33_1 1.382(2) . ?
C29_1 C30_1 1.3956(19) . ?
C29_1 C35_1 1.4661(19) . ?
C30_1 H30_1 0.9500 . ?
C30_1 C31_1 1.385(2) . ?
C31_1 H31_1 0.9500 . ?
C31_1 C32_1 1.387(2) . ?
C32_1 H32_1 0.9500 . ?
C32_1 C33_1 1.389(2) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C35_1 1.3987(18) . ?
C34_1 C40_1 1.3861(19) . ?
C35_1 C43_1 1.3900(18) . ?
C36_1 H36_1 0.9500 . ?
C36_1 C37_1 1.387(2) . ?
C37_1 H37_1 0.9500 . ?
C37_1 C38_1 1.385(2) . ?
C38_1 H38_1 0.9500 . ?
C38_1 C39_1 1.382(2) . ?
C39_1 H39_1 0.9500 . ?
C40_1 H40_1 0.9500 . ?
C40_1 C41_1 1.3957(19) . ?
C41_1 H41_1 0.9500 . ?
C41_1 C42_1 1.393(2) . ?
C42_1 H42_1 0.9500 . ?
C42_1 C43_1 1.385(2) . ?
C43_1 H43_1 0.9500 . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C1_2 C2_2 1.493(3) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C2_2 O1_2 1.415(2) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C3_2 C4_2 1.503(3) . ?
C3_2 O1_2 1.429(2) . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2_1 C1_1 C5_1 118.16(13) . . ?
C2_1 C1_1 C6_1 121.49(13) . . ?
C5_1 C1_1 C6_1 120.34(13) . . ?
C1_1 C2_1 H2_1 120.5 . . ?
C3_1 C2_1 C1_1 119.00(15) . . ?
C3_1 C2_1 H2_1 120.5 . . ?
C2_1 C3_1 H3_1 120.7 . . ?
C2_1 C3_1 C4_1 118.57(15) . . ?
C4_1 C3_1 H3_1 120.7 . . ?
C3_1 C4_1 H4_1 117.9 . . ?
N1_1 C4_1 C3_1 124.17(14) . . ?
N1_1 C4_1 H4_1 117.9 . . ?
C1_1 C5_1 C9_1 120.35(12) . . ?
N1_1 C5_1 C1_1 122.55(14) . . ?
N1_1 C5_1 C9_1 117.09(12) . . ?
C7_1 C6_1 C1_1 119.50(12) . . ?
N2_1 C6_1 C1_1 118.28(12) . . ?
N2_1 C6_1 C7_1 122.22(12) . . ?
C6_1 C7_1 C8_1 119.78(12) . . ?
N3_1 C7_1 C6_1 121.74(12) . . ?
N3_1 C7_1 C8_1 118.48(12) . . ?
C9_1 C8_1 C7_1 120.44(13) . . ?
C14_1 C8_1 C7_1 121.22(12) . . ?
C14_1 C8_1 C9_1 118.33(13) . . ?
C8_1 C9_1 C5_1 119.55(12) . . ?
N4_1 C9_1 C5_1 118.01(12) . . ?
N4_1 C9_1 C8_1 122.43(13) . . ?
C15_1 C10_1 C11_1 119.23(12) . . ?
N2_1 C10_1 C11_1 121.42(12) . . ?
N2_1 C10_1 C15_1 119.35(12) . . ?
C18_1 C11_1 C10_1 119.22(12) . . ?
N3_1 C11_1 C10_1 121.27(12) . . ?
N3_1 C11_1 C18_1 119.51(12) . . ?
C13_1 C12_1 H12_1 117.7 . . ?
N4_1 C12_1 H12_1 117.7 . . ?
N4_1 C12_1 C13_1 124.61(13) . . ?
C12_1 C13_1 H13_1 121.0 . . ?
C14_1 C13_1 C12_1 118.07(14) . . ?
C14_1 C13_1 H13_1 121.0 . . ?
C8_1 C14_1 H14_1 120.3 . . ?
C13_1 C14_1 C8_1 119.35(14) . . ?
C13_1 C14_1 H14_1 120.3 . . ?
C10_1 C15_1 H15_1 119.8 . . ?
C16_1 C15_1 C10_1 120.31(13) . . ?
C16_1 C15_1 H15_1 119.8 . . ?
C15_1 C16_1 H16_1 119.8 . . ?
C15_1 C16_1 C17_1 120.33(12) . . ?
C17_1 C16_1 H16_1 119.8 . . ?
C16_1 C17_1 N5_1 117.98(12) . . ?
C18_1 C17_1 C16_1 121.01(12) . . ?
C18_1 C17_1 N5_1 120.98(12) . . ?
C11_1 C18_1 H18_1 120.1 . . ?
C17_1 C18_1 C11_1 119.89(12) . . ?
C17_1 C18_1 H18_1 120.1 . . ?
C24_1 C19_1 C20_1 119.11(12) . . ?
C24_1 C19_1 N5_1 120.65(12) . . ?
N5_1 C19_1 C20_1 120.25(11) . . ?
C19_1 C20_1 C21_1 120.32(11) . . ?
C27_1 C20_1 C19_1 118.63(12) . . ?
C27_1 C20_1 C21_1 120.93(11) . . ?
C20_1 C21_1 C34_1 109.26(10) . . ?
C22_1 C21_1 C20_1 110.57(10) . . ?
C22_1 C21_1 C34_1 111.59(10) . . ?
C28_1 C21_1 C20_1 111.22(11) . . ?
C28_1 C21_1 C22_1 113.13(11) . . ?
C28_1 C21_1 C34_1 100.65(10) . . ?
C23_1 C22_1 C21_1 120.83(11) . . ?
C36_1 C22_1 C21_1 120.77(12) . . ?
C36_1 C22_1 C23_1 118.34(12) . . ?
C22_1 C23_1 N5_1 119.83(12) . . ?
C39_1 C23_1 C22_1 119.90(12) . . ?
C39_1 C23_1 N5_1 120.26(12) . . ?
C19_1 C24_1 H24_1 119.5 . . ?
C25_1 C24_1 C19_1 120.94(13) . . ?
C25_1 C24_1 H24_1 119.5 . . ?
C24_1 C25_1 H25_1 119.8 . . ?
C24_1 C25_1 C26_1 120.30(13) . . ?
C26_1 C25_1 H25_1 119.8 . . ?
C25_1 C26_1 H26_1 120.6 . . ?
C27_1 C26_1 C25_1 118.83(13) . . ?
C27_1 C26_1 H26_1 120.6 . . ?
C20_1 C27_1 H27_1 119.0 . . ?
C26_1 C27_1 C20_1 122.08(13) . . ?
C26_1 C27_1 H27_1 119.0 . . ?
C29_1 C28_1 C21_1 111.24(11) . . ?
C33_1 C28_1 C21_1 127.79(12) . . ?
C33_1 C28_1 C29_1 120.97(13) . . ?
C28_1 C29_1 C30_1 120.41(13) . . ?
C28_1 C29_1 C35_1 108.75(11) . . ?
C30_1 C29_1 C35_1 130.83(13) . . ?
C29_1 C30_1 H30_1 120.7 . . ?
C31_1 C30_1 C29_1 118.53(14) . . ?
C31_1 C30_1 H30_1 120.7 . . ?
C30_1 C31_1 H31_1 119.7 . . ?
C30_1 C31_1 C32_1 120.59(14) . . ?
C32_1 C31_1 H31_1 119.7 . . ?
C31_1 C32_1 H32_1 119.4 . . ?
C31_1 C32_1 C33_1 121.21(15) . . ?
C33_1 C32_1 H32_1 119.4 . . ?
C28_1 C33_1 C32_1 118.28(14) . . ?
C28_1 C33_1 H33_1 120.9 . . ?
C32_1 C33_1 H33_1 120.9 . . ?
C35_1 C34_1 C21_1 110.76(11) . . ?
C40_1 C34_1 C21_1 128.63(12) . . ?
C40_1 C34_1 C35_1 120.60(12) . . ?
C34_1 C35_1 C29_1 108.48(11) . . ?
C43_1 C35_1 C29_1 130.83(12) . . ?
C43_1 C35_1 C34_1 120.64(12) . . ?
C22_1 C36_1 H36_1 119.1 . . ?
C37_1 C36_1 C22_1 121.79(13) . . ?
C37_1 C36_1 H36_1 119.1 . . ?
C36_1 C37_1 H37_1 120.4 . . ?
C38_1 C37_1 C36_1 119.18(13) . . ?
C38_1 C37_1 H37_1 120.4 . . ?
C37_1 C38_1 H38_1 119.7 . . ?
C39_1 C38_1 C37_1 120.56(13) . . ?
C39_1 C38_1 H38_1 119.7 . . ?
C23_1 C39_1 H39_1 119.9 . . ?
C38_1 C39_1 C23_1 120.21(13) . . ?
C38_1 C39_1 H39_1 119.9 . . ?
C34_1 C40_1 H40_1 120.8 . . ?
C34_1 C40_1 C41_1 118.46(12) . . ?
C41_1 C40_1 H40_1 120.8 . . ?
C40_1 C41_1 H41_1 119.6 . . ?
C42_1 C41_1 C40_1 120.88(13) . . ?
C42_1 C41_1 H41_1 119.6 . . ?
C41_1 C42_1 H42_1 119.7 . . ?
C43_1 C42_1 C41_1 120.55(13) . . ?
C43_1 C42_1 H42_1 119.7 . . ?
C35_1 C43_1 H43_1 120.6 . . ?
C42_1 C43_1 C35_1 118.84(13) . . ?
C42_1 C43_1 H43_1 120.6 . . ?
C4_1 N1_1 C5_1 117.54(13) . . ?
C6_1 N2_1 C10_1 116.59(11) . . ?
C7_1 N3_1 C11_1 116.75(11) . . ?
C12_1 N4_1 C9_1 117.20(13) . . ?
C19_1 N5_1 C17_1 118.20(10) . . ?
C19_1 N5_1 C23_1 120.69(11) . . ?
C23_1 N5_1 C17_1 119.44(11) . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1B_2 109.5 . . ?
C2_2 C1_2 H1C_2 109.5 . . ?
C1_2 C2_2 H2A_2 109.8 . . ?
C1_2 C2_2 H2B_2 109.8 . . ?
H2A_2 C2_2 H2B_2 108.3 . . ?
O1_2 C2_2 C1_2 109.23(16) . . ?
O1_2 C2_2 H2A_2 109.8 . . ?
O1_2 C2_2 H2B_2 109.8 . . ?
H3A_2 C3_2 H3B_2 108.3 . . ?
C4_2 C3_2 H3A_2 109.9 . . ?
C4_2 C3_2 H3B_2 109.9 . . ?
O1_2 C3_2 H3A_2 109.9 . . ?
O1_2 C3_2 H3B_2 109.9 . . ?
O1_2 C3_2 C4_2 108.95(17) . . ?
C3_2 C4_2 H4A_2 109.5 . . ?
C3_2 C4_2 H4B_2 109.5 . . ?
C3_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C2_2 O1_2 C3_2 113.28(14) . . ?

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
C1_1 C2_1 C3_1 C4_1 -1.0(3) . . . . ?
C1_1 C5_1 C9_1 C8_1 0.4(2) . . . . ?
C1_1 C5_1 C9_1 N4_1 179.67(12) . . . . ?
C1_1 C5_1 N1_1 C4_1 -0.8(2) . . . . ?
C1_1 C6_1 C7_1 C8_1 2.12(19) . . . . ?
C1_1 C6_1 C7_1 N3_1 -177.38(12) . . . . ?
C1_1 C6_1 N2_1 C10_1 178.25(12) . . . . ?
C2_1 C1_1 C5_1 C9_1 -178.21(13) . . . . ?
C2_1 C1_1 C5_1 N1_1 0.7(2) . . . . ?
C2_1 C1_1 C6_1 C7_1 176.90(13) . . . . ?
C2_1 C1_1 C6_1 N2_1 -1.8(2) . . . . ?
C2_1 C3_1 C4_1 N1_1 0.9(3) . . . . ?
C3_1 C4_1 N1_1 C5_1 -0.1(3) . . . . ?
C5_1 C1_1 C2_1 C3_1 0.2(2) . . . . ?
C5_1 C1_1 C6_1 C7_1 -2.06(19) . . . . ?
C5_1 C1_1 C6_1 N2_1 179.23(12) . . . . ?
C5_1 C9_1 N4_1 C12_1 -178.94(13) . . . . ?
C6_1 C1_1 C2_1 C3_1 -178.77(14) . . . . ?
C6_1 C1_1 C5_1 C9_1 0.8(2) . . . . ?
C6_1 C1_1 C5_1 N1_1 179.67(13) . . . . ?
C6_1 C7_1 C8_1 C9_1 -0.94(19) . . . . ?
C6_1 C7_1 C8_1 C14_1 179.75(12) . . . . ?
C6_1 C7_1 N3_1 C11_1 -0.62(18) . . . . ?
C7_1 C6_1 N2_1 C10_1 -0.42(19) . . . . ?
C7_1 C8_1 C9_1 C5_1 -0.33(19) . . . . ?
C7_1 C8_1 C9_1 N4_1 -179.57(12) . . . . ?
C7_1 C8_1 C14_1 C13_1 179.24(13) . . . . ?
C8_1 C7_1 N3_1 C11_1 179.86(11) . . . . ?
C8_1 C9_1 N4_1 C12_1 0.3(2) . . . . ?
C9_1 C5_1 N1_1 C4_1 178.16(14) . . . . ?
C9_1 C8_1 C14_1 C13_1 -0.1(2) . . . . ?
C10_1 C11_1 C18_1 C17_1 -0.53(19) . . . . ?
C10_1 C11_1 N3_1 C7_1 -0.72(18) . . . . ?
C10_1 C15_1 C16_1 C17_1 0.0(2) . . . . ?
C11_1 C10_1 C15_1 C16_1 -0.5(2) . . . . ?
C11_1 C10_1 N2_1 C6_1 -0.94(19) . . . . ?
C12_1 C13_1 C14_1 C8_1 0.3(2) . . . . ?
C13_1 C12_1 N4_1 C9_1 0.0(2) . . . . ?
C14_1 C8_1 C9_1 C5_1 178.99(12) . . . . ?
C14_1 C8_1 C9_1 N4_1 -0.2(2) . . . . ?
C15_1 C10_1 C11_1 C18_1 0.76(19) . . . . ?
C15_1 C10_1 C11_1 N3_1 -178.49(12) . . . . ?
C15_1 C10_1 N2_1 C6_1 179.13(12) . . . . ?
C15_1 C16_1 C17_1 C18_1 0.2(2) . . . . ?
C15_1 C16_1 C17_1 N5_1 178.25(12) . . . . ?
C16_1 C17_1 C18_1 C11_1 0.0(2) . . . . ?
C16_1 C17_1 N5_1 C19_1 -94.43(15) . . . . ?
C16_1 C17_1 N5_1 C23_1 100.21(15) . . . . ?
C18_1 C11_1 N3_1 C7_1 -179.96(12) . . . . ?
C18_1 C17_1 N5_1 C19_1 83.60(16) . . . . ?
C18_1 C17_1 N5_1 C23_1 -81.76(16) . . . . ?
C19_1 C20_1 C21_1 C22_1 26.27(16) . . . . ?
C19_1 C20_1 C21_1 C28_1 152.84(11) . . . . ?
C19_1 C20_1 C21_1 C34_1 -96.93(13) . . . . ?
C19_1 C20_1 C27_1 C26_1 2.8(2) . . . . ?
C19_1 C24_1 C25_1 C26_1 1.5(2) . . . . ?
C20_1 C19_1 C24_1 C25_1 1.28(19) . . . . ?
C20_1 C19_1 N5_1 C17_1 179.25(11) . . . . ?
C20_1 C19_1 N5_1 C23_1 -15.59(18) . . . . ?
C20_1 C21_1 C22_1 C23_1 -24.95(16) . . . . ?
C20_1 C21_1 C22_1 C36_1 158.13(12) . . . . ?
C20_1 C21_1 C28_1 C29_1 113.00(12) . . . . ?
C20_1 C21_1 C28_1 C33_1 -66.57(18) . . . . ?
C20_1 C21_1 C34_1 C35_1 -113.63(12) . . . . ?
C20_1 C21_1 C34_1 C40_1 67.34(17) . . . . ?
C21_1 C20_1 C27_1 C26_1 -173.35(12) . . . . ?
C21_1 C22_1 C23_1 C39_1 -175.72(11) . . . . ?
C21_1 C22_1 C23_1 N5_1 4.90(18) . . . . ?
C21_1 C22_1 C36_1 C37_1 175.89(13) . . . . ?
C21_1 C28_1 C29_1 C30_1 179.72(13) . . . . ?
C21_1 C28_1 C29_1 C35_1 1.02(15) . . . . ?
C21_1 C28_1 C33_1 C32_1 179.64(15) . . . . ?
C21_1 C34_1 C35_1 C29_1 -3.13(14) . . . . ?
C21_1 C34_1 C35_1 C43_1 179.31(12) . . . . ?
C21_1 C34_1 C40_1 C41_1 179.09(12) . . . . ?
C22_1 C21_1 C28_1 C29_1 -121.85(12) . . . . ?
C22_1 C21_1 C28_1 C33_1 58.59(18) . . . . ?
C22_1 C21_1 C34_1 C35_1 123.78(12) . . . . ?
C22_1 C21_1 C34_1 C40_1 -55.25(17) . . . . ?
C22_1 C23_1 C39_1 C38_1 -0.88(19) . . . . ?
C22_1 C23_1 N5_1 C17_1 -178.03(11) . . . . ?
C22_1 C23_1 N5_1 C19_1 16.98(18) . . . . ?
C22_1 C36_1 C37_1 C38_1 0.5(2) . . . . ?
C23_1 C22_1 C36_1 C37_1 -1.1(2) . . . . ?
C24_1 C19_1 C20_1 C21_1 172.81(11) . . . . ?
C24_1 C19_1 C20_1 C27_1 -3.38(18) . . . . ?
C24_1 C19_1 N5_1 C17_1 -1.21(18) . . . . ?
C24_1 C19_1 N5_1 C23_1 163.95(12) . . . . ?
C24_1 C25_1 C26_1 C27_1 -2.2(2) . . . . ?
C25_1 C26_1 C27_1 C20_1 0.0(2) . . . . ?
C27_1 C20_1 C21_1 C22_1 -157.63(12) . . . . ?
C27_1 C20_1 C21_1 C28_1 -31.06(16) . . . . ?
C27_1 C20_1 C21_1 C34_1 79.17(15) . . . . ?
C28_1 C21_1 C22_1 C23_1 -150.46(11) . . . . ?
C28_1 C21_1 C22_1 C36_1 32.62(16) . . . . ?
C28_1 C21_1 C34_1 C35_1 3.50(13) . . . . ?
C28_1 C21_1 C34_1 C40_1 -175.54(13) . . . . ?
C28_1 C29_1 C30_1 C31_1 0.7(2) . . . . ?
C28_1 C29_1 C35_1 C34_1 1.33(15) . . . . ?
C28_1 C29_1 C35_1 C43_1 178.55(14) . . . . ?
C29_1 C28_1 C33_1 C32_1 0.1(2) . . . . ?
C29_1 C30_1 C31_1 C32_1 -0.2(3) . . . . ?
C29_1 C35_1 C43_1 C42_1 -175.33(14) . . . . ?
C30_1 C29_1 C35_1 C34_1 -177.19(15) . . . . ?
C30_1 C29_1 C35_1 C43_1 0.0(3) . . . . ?
C30_1 C31_1 C32_1 C33_1 -0.3(3) . . . . ?
C31_1 C32_1 C33_1 C28_1 0.4(3) . . . . ?
C33_1 C28_1 C29_1 C30_1 -0.7(2) . . . . ?
C33_1 C28_1 C29_1 C35_1 -179.38(13) . . . . ?
C34_1 C21_1 C22_1 C23_1 96.89(13) . . . . ?
C34_1 C21_1 C22_1 C36_1 -80.03(15) . . . . ?
C34_1 C21_1 C28_1 C29_1 -2.67(14) . . . . ?
C34_1 C21_1 C28_1 C33_1 177.77(14) . . . . ?
C34_1 C35_1 C43_1 C42_1 1.6(2) . . . . ?
C34_1 C40_1 C41_1 C42_1 1.2(2) . . . . ?
C35_1 C29_1 C30_1 C31_1 179.11(15) . . . . ?
C35_1 C34_1 C40_1 C41_1 0.14(19) . . . . ?
C36_1 C22_1 C23_1 C39_1 1.27(18) . . . . ?
C36_1 C22_1 C23_1 N5_1 -178.10(11) . . . . ?
C36_1 C37_1 C38_1 C39_1 -0.1(2) . . . . ?
C37_1 C38_1 C39_1 C23_1 0.3(2) . . . . ?
C39_1 C23_1 N5_1 C17_1 2.59(18) . . . . ?
C39_1 C23_1 N5_1 C19_1 -162.39(12) . . . . ?
C40_1 C34_1 C35_1 C29_1 176.00(12) . . . . ?
C40_1 C34_1 C35_1 C43_1 -1.56(19) . . . . ?
C40_1 C41_1 C42_1 C43_1 -1.2(2) . . . . ?
C41_1 C42_1 C43_1 C35_1 -0.3(2) . . . . ?
N1_1 C5_1 C9_1 C8_1 -178.53(12) . . . . ?
N1_1 C5_1 C9_1 N4_1 0.73(19) . . . . ?
N2_1 C6_1 C7_1 C8_1 -179.23(12) . . . . ?
N2_1 C6_1 C7_1 N3_1 1.3(2) . . . . ?
N2_1 C10_1 C11_1 C18_1 -179.18(12) . . . . ?
N2_1 C10_1 C11_1 N3_1 1.6(2) . . . . ?
N2_1 C10_1 C15_1 C16_1 179.43(13) . . . . ?
N3_1 C7_1 C8_1 C9_1 178.58(12) . . . . ?
N3_1 C7_1 C8_1 C14_1 -0.73(19) . . . . ?
N3_1 C11_1 C18_1 C17_1 178.73(12) . . . . ?
N4_1 C12_1 C13_1 C14_1 -0.3(2) . . . . ?
N5_1 C17_1 C18_1 C11_1 -177.93(12) . . . . ?
N5_1 C19_1 C20_1 C21_1 -7.65(18) . . . . ?
N5_1 C19_1 C20_1 C27_1 176.16(11) . . . . ?
N5_1 C19_1 C24_1 C25_1 -178.27(12) . . . . ?
N5_1 C23_1 C39_1 C38_1 178.49(12) . . . . ?
C1_2 C2_2 O1_2 C3_2 177.46(14) . . . . ?
C4_2 C3_2 O1_2 C2_2 -163.93(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
